Title 32860 1ILE N 1 2.116 4.833 1.889 -0.2914 -0.1962 0.0926 1ILE HT1 2 2.025 4.810 1.853 0.3522 -1.0936 -1.0402 1ILE HT2 3 2.185 4.771 1.853 1.0091 1.7791 -1.0027 1ILE CA 4 2.120 4.839 2.044 -0.1911 -0.2350 0.0729 1ILE HA 5 2.212 4.885 2.076 -1.0096 1.0422 0.6581 1ILE CB 6 2.014 4.951 2.094 0.7948 -0.4186 -0.2662 1ILE HB 7 2.036 5.044 2.038 -1.1002 1.0450 1.2413 1ILE CG2 8 1.868 4.917 2.065 0.3449 0.2579 0.7648 1ILE HG21 9 1.855 4.869 1.965 0.3677 -1.4721 1.5515 1ILE HG22 10 1.806 5.008 2.053 1.5236 0.9493 -0.3212 1ILE HG23 11 1.824 4.857 2.147 -0.6599 1.2327 0.9506 1ILE CG1 12 2.032 4.998 2.235 -0.2303 0.3325 0.5328 1ILE HG11 13 2.143 5.004 2.239 -0.1899 -0.5136 0.7537 1ILE HG12 14 1.984 4.925 2.304 0.2938 0.8675 1.4790 1ILE CD 15 1.995 5.141 2.267 0.7381 -0.6608 -0.0766 1ILE HD1 16 1.886 5.163 2.261 1.0865 2.5319 2.4601 1ILE HD2 17 2.040 5.219 2.201 -2.6809 1.5872 0.0148 1ILE HD3 18 2.026 5.162 2.371 -0.7793 2.4008 -0.1539 1ILE C 19 2.097 4.709 2.121 -0.2229 -0.1856 0.3222 1ILE O 20 2.127 4.711 2.244 -0.5857 -0.8217 0.1750 2ARG N 21 2.044 4.602 2.058 0.3867 -0.3351 0.3663 2ARG HN 22 2.023 4.613 1.961 1.4011 1.0462 0.2607 2ARG CA 23 2.010 4.484 2.137 -0.4200 0.1694 -0.9906 2ARG HA 24 1.955 4.518 2.224 -0.5117 3.8765 -2.3293 2ARG CB 25 1.926 4.375 2.066 -0.1482 0.7428 -0.2015 2ARG HB1 26 1.925 4.286 2.134 -0.7646 1.7780 1.1883 2ARG HB2 27 1.976 4.337 1.974 -1.5953 -2.5218 0.1961 2ARG CG 28 1.785 4.419 2.052 -0.2211 -0.9405 -1.6442 2ARG HG1 29 1.784 4.518 2.002 0.9803 1.2579 2.2627 2ARG HG2 30 1.729 4.416 2.148 0.8275 -1.4137 -1.0328 2ARG CD 31 1.718 4.332 1.950 -0.4727 0.1567 0.3368 2ARG HD1 32 1.714 4.232 1.999 0.7715 0.1123 0.3568 2ARG HD2 33 1.774 4.318 1.855 2.0611 -2.6891 2.0870 2ARG NE 34 1.581 4.378 1.928 0.4050 0.0217 -0.0384 2ARG HE 35 1.563 4.476 1.920 -0.1084 -0.1244 -0.7254 2ARG CZ 36 1.482 4.291 1.893 0.4270 -0.7458 -0.0894 2ARG NH1 37 1.507 4.163 1.886 0.2130 -0.0463 -0.0989 2ARG HH11 38 1.604 4.141 1.875 0.3166 1.1013 -1.7776 2ARG HH12 39 1.445 4.106 1.833 -0.7355 1.9806 -1.3064 2ARG NH2 40 1.364 4.332 1.859 0.2126 0.5788 -0.2646 2ARG HH21 41 1.351 4.430 1.866 -0.0777 0.5003 0.2847 2ARG HH22 42 1.297 4.261 1.835 1.6859 -2.0884 2.7613 2ARG C 43 2.128 4.408 2.203 0.5179 -1.1387 0.6969 2ARG O 44 2.120 4.367 2.315 -0.7932 0.0117 -0.1783 3ASN N 45 2.235 4.397 2.124 -0.0009 -0.1313 0.1036 3ASN HN 46 2.233 4.424 2.028 0.9741 1.7145 0.5532 3ASN CA 47 2.363 4.348 2.157 -0.2274 -0.4039 -0.4194 3ASN HA 48 2.333 4.256 2.205 -0.3285 0.3487 0.9845 3ASN CB 49 2.447 4.324 2.028 0.4731 0.3946 0.0862 3ASN HB1 50 2.544 4.282 2.062 0.4432 0.2621 0.0059 3ASN HB2 51 2.454 4.418 1.969 0.7435 0.9429 0.9690 3ASN CG 52 2.376 4.222 1.940 -0.4789 -0.2971 -0.4231 3ASN OD1 53 2.266 4.173 1.972 -0.1393 0.6977 -0.0928 3ASN ND2 54 2.445 4.187 1.831 -0.1240 -0.4893 -0.2843 3ASN HD21 55 2.530 4.236 1.809 -1.3877 1.9244 -0.1213 3ASN HD22 56 2.399 4.130 1.764 -2.4837 2.6085 -1.5594 3ASN C 57 2.430 4.428 2.258 0.4084 -0.0323 -0.5294 3ASN O 58 2.495 4.367 2.345 -0.0524 -0.3364 -0.0608 4VAL N 59 2.410 4.565 2.262 0.5138 -0.6224 -0.1084 4VAL HN 60 2.358 4.602 2.184 2.0471 -2.0248 -1.8913 4VAL CA 61 2.452 4.660 2.364 -0.0757 0.3067 0.3279 4VAL HA 62 2.559 4.645 2.368 -0.1987 -1.3229 -1.0953 4VAL CB 63 2.433 4.808 2.324 0.1801 -0.2444 0.3870 4VAL HB 64 2.326 4.836 2.340 0.5450 0.8371 1.0414 4VAL CG1 65 2.509 4.899 2.431 0.0223 -0.8223 -0.1465 4VAL HG11 66 2.495 5.001 2.388 1.4513 0.4297 2.1600 4VAL HG12 67 2.609 4.852 2.441 0.2899 -0.3264 -0.4076 4VAL HG13 68 2.453 4.903 2.527 1.2953 -0.3414 0.6049 4VAL CG2 69 2.480 4.838 2.182 -0.2307 -0.2727 0.5523 4VAL HG21 70 2.458 4.945 2.158 -1.1484 -0.4317 0.6610 4VAL HG22 71 2.422 4.781 2.107 -1.3131 1.5346 -0.0463 4VAL HG23 72 2.589 4.816 2.174 0.9587 4.5926 -0.0299 4VAL C 73 2.389 4.626 2.504 -0.0547 0.2152 0.3013 4VAL O 74 2.455 4.630 2.608 -0.8698 0.0303 0.4415 5LEU N 75 2.258 4.595 2.508 0.5530 0.1774 0.1516 5LEU HN 76 2.203 4.611 2.426 -0.4504 -0.0858 0.7561 5LEU CA 77 2.177 4.572 2.629 0.1869 -0.2143 -0.4293 5LEU HA 78 2.208 4.647 2.701 -1.0478 1.0214 -1.1344 5LEU CB 79 2.022 4.576 2.612 -0.0314 -0.4417 0.6505 5LEU HB1 80 1.981 4.548 2.712 0.4324 0.6381 1.1617 5LEU HB2 81 1.989 4.505 2.533 -1.3381 1.3145 -0.4767 5LEU CG 82 1.963 4.714 2.570 -0.6041 0.9841 0.1953 5LEU HG 83 1.971 4.727 2.460 0.2842 -0.1491 0.1048 5LEU CD1 84 1.811 4.715 2.586 0.9055 -0.8407 0.1108 5LEU HD11 85 1.781 4.691 2.690 -0.4677 1.4718 0.3028 5LEU HD12 86 1.777 4.628 2.525 0.4854 -1.0054 0.5736 5LEU HD13 87 1.757 4.805 2.549 2.3619 0.6435 1.4444 5LEU CD2 88 2.028 4.831 2.645 0.4707 -0.1606 0.1457 5LEU HD21 89 2.017 4.825 2.755 -3.6816 -0.5645 -0.1359 5LEU HD22 90 1.981 4.923 2.605 -0.5100 -0.2166 1.1161 5LEU HD23 91 2.135 4.838 2.615 0.2483 0.8937 -0.4430 5LEU C 92 2.207 4.435 2.690 -0.2125 0.8092 0.1201 5LEU O 93 2.207 4.413 2.809 -0.2272 -0.6761 -0.2899 6LEU N 94 2.231 4.342 2.600 0.1776 0.4796 -0.3816 6LEU HN 95 2.216 4.371 2.506 -0.3345 0.4334 -0.3136 6LEU CA 96 2.300 4.220 2.642 0.3635 0.7239 -0.3563 6LEU HA 97 2.247 4.177 2.725 -0.8144 0.4085 -1.2493 6LEU CB 98 2.301 4.126 2.524 -0.2864 0.3103 0.0685 6LEU HB1 99 2.352 4.030 2.551 -2.0420 -0.9644 -0.9405 6LEU HB2 100 2.345 4.192 2.447 -1.6449 -0.7496 -1.6784 6LEU CG 101 2.156 4.084 2.481 0.4562 -0.1978 0.7805 6LEU HG 102 2.088 4.169 2.462 -2.3487 -2.4105 0.2797 6LEU CD1 103 2.180 4.018 2.339 -0.0618 -0.0748 0.1902 6LEU HD11 104 2.195 3.908 2.340 -0.1991 -0.1126 -0.6398 6LEU HD12 105 2.268 4.065 2.290 -1.3221 1.0786 -1.0396 6LEU HD13 106 2.085 4.034 2.283 -0.9854 0.8499 1.9464 6LEU CD2 107 2.092 3.984 2.571 0.3290 -0.6912 0.3400 6LEU HD21 108 1.995 3.953 2.527 0.2530 0.1645 -0.1192 6LEU HD22 109 2.063 4.027 2.670 -1.1107 1.1280 -0.7988 6LEU HD23 110 2.164 3.901 2.582 1.8898 0.8385 2.5830 6LEU C 111 2.441 4.234 2.694 0.5277 -0.2708 -0.5114 6LEU O 112 2.474 4.165 2.793 -0.1663 -0.0720 0.0390 7ALA N 113 2.522 4.319 2.637 0.3796 -0.6635 -0.0918 7ALA HN 114 2.521 4.363 2.547 1.1793 0.3070 0.3569 7ALA CA 115 2.648 4.346 2.695 -0.5539 -0.2299 0.5741 7ALA HA 116 2.695 4.250 2.708 -0.6804 -0.1965 1.3240 7ALA CB 117 2.732 4.438 2.600 -0.2510 0.4836 -0.5055 7ALA HB1 118 2.830 4.462 2.646 -0.3377 1.4411 -0.8000 7ALA HB2 119 2.683 4.536 2.583 -0.9496 0.9752 3.3585 7ALA HB3 120 2.741 4.382 2.505 -0.6472 0.3420 -0.4620 7ALA C 121 2.639 4.423 2.829 0.0744 0.3484 -0.8885 7ALA O 122 2.721 4.395 2.921 -0.2006 -0.6641 0.3630 8PHE N 123 2.548 4.515 2.835 -0.4011 0.9635 0.4984 8PHE HN 124 2.491 4.543 2.757 1.3926 0.9886 -0.8630 8PHE CA 125 2.531 4.591 2.955 0.1510 -0.2547 0.3850 8PHE HA 126 2.629 4.621 2.991 0.1524 1.1221 -0.6863 8PHE CB 127 2.439 4.718 2.926 0.7691 0.2931 0.2230 8PHE HB1 128 2.330 4.698 2.911 0.4959 1.8090 0.0128 8PHE HB2 129 2.471 4.753 2.825 -2.2721 1.5576 -0.4359 8PHE CG 130 2.456 4.829 3.026 0.1863 0.6741 0.1506 8PHE CD1 131 2.417 4.818 3.162 -0.8283 0.2926 0.1712 8PHE HD1 132 2.363 4.731 3.196 -1.1689 0.4348 0.0049 8PHE CE1 133 2.467 4.916 3.251 -0.1587 0.3377 0.3654 8PHE HE1 134 2.452 4.907 3.358 1.4391 -0.8037 0.5286 8PHE CZ 135 2.544 5.021 3.205 0.5373 -0.3281 0.3205 8PHE HZ 136 2.572 5.097 3.276 -1.1561 -1.6316 2.5194 8PHE CD2 137 2.530 4.938 2.983 0.0276 0.3022 -0.6506 8PHE HD2 138 2.544 4.948 2.876 -0.5224 2.6915 -0.5582 8PHE CE2 139 2.570 5.039 3.070 0.2622 -0.3146 0.4237 8PHE HE2 140 2.635 5.120 3.040 -2.5370 2.1312 0.5537 8PHE C 141 2.466 4.501 3.066 0.6981 -0.6483 0.6549 8PHE O 142 2.490 4.518 3.183 -0.4644 -0.0114 -0.6977 9ALA N 143 2.372 4.402 3.036 -0.4023 0.1797 -0.2203 9ALA HN 144 2.339 4.396 2.943 1.9542 0.2435 -1.1420 9ALA CA 145 2.325 4.297 3.128 0.8161 0.4112 -0.2203 9ALA HA 146 2.275 4.336 3.215 -1.5122 0.4692 -1.5052 9ALA CB 147 2.213 4.210 3.050 -0.9361 -0.4192 -0.3258 9ALA HB1 148 2.177 4.125 3.112 -0.2597 -0.4679 0.0204 9ALA HB2 149 2.259 4.174 2.956 0.1210 1.1543 -0.4524 9ALA HB3 150 2.138 4.291 3.041 -1.0212 -0.4259 0.2885 9ALA C 151 2.441 4.206 3.167 -0.2513 0.3004 0.1012 9ALA O 152 2.444 4.175 3.286 0.4675 -0.0723 0.0217 10GLY N 153 2.529 4.159 3.075 -0.4866 0.2425 0.0795 10GLY HN 154 2.514 4.159 2.976 -1.1128 -1.9225 0.1238 10GLY CA 155 2.647 4.082 3.120 0.6715 -0.5737 -0.4577 10GLY HA1 156 2.705 4.036 3.041 -0.9536 -1.1201 -1.3874 10GLY HA2 157 2.603 3.998 3.172 1.2448 -0.2998 0.4794 10GLY C 158 2.738 4.159 3.207 -0.0357 -0.3176 -0.6247 10GLY O 159 2.785 4.108 3.311 0.3217 0.5037 -0.2612 11VAL N 160 2.778 4.285 3.179 0.4892 -1.0785 -0.3725 11VAL HN 161 2.744 4.324 3.094 0.7456 -1.7817 -0.8046 11VAL CA 162 2.858 4.381 3.267 0.2040 1.0111 0.9197 11VAL HA 163 2.945 4.318 3.283 -1.3995 -1.6351 -0.1875 11VAL CB 164 2.890 4.507 3.184 -0.5033 0.2121 -0.3673 11VAL HB 165 2.804 4.530 3.117 -0.2475 -0.7647 -1.0514 11VAL CG1 166 2.922 4.630 3.267 -0.2019 0.0488 -0.6471 11VAL HG11 167 3.002 4.606 3.341 -0.8911 -2.3284 -0.6123 11VAL HG12 168 2.831 4.664 3.321 0.2266 2.5591 -1.3593 11VAL HG13 169 2.965 4.704 3.196 -1.2740 -0.9271 -2.3840 11VAL CG2 170 3.006 4.490 3.077 0.3252 0.5448 -0.2076 11VAL HG21 171 3.084 4.447 3.143 0.5282 0.2821 -0.6151 11VAL HG22 172 3.039 4.589 3.041 0.5826 0.6321 0.2501 11VAL HG23 173 2.978 4.425 2.992 0.1849 0.9805 -0.4959 11VAL C 174 2.785 4.409 3.396 -0.3567 -0.9029 -0.3744 11VAL O 175 2.845 4.381 3.501 0.0526 0.3921 -0.6374 12ALA N 176 2.653 4.445 3.401 0.3388 -0.3907 1.0850 12ALA HN 177 2.607 4.483 3.321 -1.0177 -1.5022 1.2817 12ALA CA 178 2.574 4.452 3.522 -0.2635 0.2372 -0.2602 12ALA HA 179 2.637 4.511 3.587 -0.0123 -0.3219 0.0077 12ALA CB 180 2.433 4.502 3.501 0.4812 -0.4491 0.1708 12ALA HB1 181 2.372 4.426 3.448 0.9050 0.0984 -1.1325 12ALA HB2 182 2.434 4.592 3.436 3.1402 -0.3508 0.2700 12ALA HB3 183 2.388 4.530 3.599 1.7175 3.0371 -0.1378 12ALA C 184 2.567 4.323 3.599 0.6634 0.3289 -0.7312 12ALA O 185 2.577 4.321 3.717 -0.5766 0.2119 -0.3352 13GLY N 186 2.538 4.201 3.541 -0.6829 0.0924 -0.3123 13GLY HN 187 2.516 4.203 3.443 1.0663 0.4141 -0.7310 13GLY CA 188 2.525 4.069 3.603 0.1162 0.1713 0.1863 13GLY HA1 189 2.485 4.001 3.530 2.4878 0.7086 -1.7581 13GLY HA2 190 2.447 4.080 3.677 0.9947 1.6820 0.9545 13GLY C 191 2.652 4.008 3.659 0.7324 0.2100 -0.4181 13GLY O 192 2.650 3.953 3.775 0.5208 0.9350 1.3109 14VAL N 193 2.765 4.023 3.586 -0.0546 -0.1583 -0.6069 14VAL HN 194 2.762 4.068 3.497 2.1571 -0.0808 -0.7083 14VAL CA 195 2.904 4.002 3.637 -0.0950 -0.6137 0.1179 14VAL HA 196 2.907 3.907 3.688 0.1173 -1.0973 -0.7687 14VAL CB 197 3.012 3.991 3.527 0.3623 0.5330 -0.3314 14VAL HB 198 3.009 4.088 3.472 -1.6071 0.4975 -0.3831 14VAL CG1 199 3.149 3.975 3.594 0.6781 0.1580 -0.1512 14VAL HG11 200 3.222 3.940 3.518 -0.7738 1.6928 -2.3998 14VAL HG12 201 3.137 3.905 3.679 1.8845 0.1122 -0.0048 14VAL HG13 202 3.176 4.073 3.639 -0.6386 0.2503 0.4751 14VAL CG2 203 2.976 3.885 3.413 0.1331 -0.3888 0.2436 14VAL HG21 204 3.053 3.879 3.334 -1.7355 -1.2980 -1.5944 14VAL HG22 205 2.877 3.902 3.366 0.4013 1.6538 0.3554 14VAL HG23 206 2.970 3.785 3.462 -1.3928 -0.4588 -0.0176 14VAL C 207 2.942 4.098 3.753 -1.1547 0.3566 0.8071 14VAL O 208 2.999 4.056 3.852 0.6403 0.1987 0.9057 15GLY N 209 2.916 4.231 3.734 -0.1890 0.1118 0.8415 15GLY HN 210 2.888 4.268 3.646 1.8771 -0.2174 -0.0104 15GLY CA 211 2.905 4.325 3.847 0.0332 0.4555 -0.2174 15GLY HA1 212 2.855 4.406 3.797 2.5639 1.1380 -1.8006 15GLY HA2 213 3.001 4.363 3.877 -0.3389 -0.1649 1.9541 15GLY C 214 2.827 4.296 3.975 -0.0323 0.6368 0.1778 15GLY O 215 2.889 4.302 4.079 0.8324 -0.0051 0.3781 16ALA N 216 2.702 4.257 3.973 -0.0639 -0.3734 0.5254 16ALA HN 217 2.661 4.253 3.882 -2.2673 -4.4955 1.4369 16ALA CA 218 2.613 4.197 4.068 -0.6999 0.1324 -0.6371 16ALA HA 219 2.600 4.274 4.142 0.0962 -0.1397 -0.1997 16ALA CB 220 2.469 4.169 4.003 -0.3830 -0.1472 -0.6947 16ALA HB1 221 2.451 4.257 3.938 -1.9185 -0.9984 -1.4841 16ALA HB2 222 2.385 4.155 4.074 -0.5593 1.7923 -0.4690 16ALA HB3 223 2.466 4.084 3.931 0.9009 0.6332 -1.7028 16ALA C 224 2.679 4.077 4.136 -0.6184 0.2394 0.6293 16ALA O 225 2.680 4.073 4.254 0.4489 0.3488 -0.6202 17GLY N 226 2.734 3.989 4.056 -0.4515 0.6901 0.2454 17GLY HN 227 2.731 4.005 3.958 -0.2128 -0.4201 0.0498 17GLY CA 228 2.807 3.873 4.107 0.4191 -0.0139 0.5388 17GLY HA1 229 2.828 3.805 4.025 -2.0949 -1.5313 1.0443 17GLY HA2 230 2.736 3.813 4.161 1.6831 -1.4173 0.7098 17GLY C 231 2.935 3.906 4.179 0.0708 -0.9119 -0.1726 17GLY O 232 2.977 3.841 4.277 -0.4546 -0.0334 0.0133 18LEU N 233 3.010 4.004 4.126 -0.0532 0.2905 -0.1082 18LEU HN 234 2.985 4.047 4.039 -1.5054 1.0060 0.6355 18LEU CA 235 3.132 4.066 4.181 -0.1790 -0.2985 0.7133 18LEU HA 236 3.194 3.989 4.224 -1.0371 -0.6751 1.3128 18LEU CB 237 3.205 4.153 4.074 0.0803 0.0166 0.0835 18LEU HB1 238 3.285 4.210 4.126 -0.6497 1.3270 -0.1864 18LEU HB2 239 3.138 4.210 4.007 -0.9468 -0.7787 0.4098 18LEU CG 240 3.293 4.059 3.979 0.7530 0.4000 0.4620 18LEU HG 241 3.215 3.994 3.936 1.4503 -1.7865 2.3048 18LEU CD1 242 3.345 4.147 3.856 0.4909 0.0245 0.0054 18LEU HD11 243 3.265 4.197 3.797 1.5814 1.0729 -0.6372 18LEU HD12 244 3.404 4.082 3.787 1.4389 0.4652 0.3772 18LEU HD13 245 3.411 4.221 3.907 0.6898 -1.8381 2.6716 18LEU CD2 246 3.388 3.963 4.052 1.0436 0.0378 0.8587 18LEU HD21 247 3.442 3.907 3.973 -0.6725 2.7077 -2.4589 18LEU HD22 248 3.328 3.890 4.110 1.7995 -0.2367 1.3009 18LEU HD23 249 3.461 4.022 4.112 0.4937 -0.6921 2.2882 18LEU C 250 3.101 4.146 4.311 0.5400 -0.1428 -0.0199 18LEU O 251 3.171 4.136 4.411 -0.3552 -0.1177 0.4680 19ALA N 252 2.985 4.221 4.328 -0.5791 1.0698 0.7208 19ALA HN 253 2.926 4.222 4.247 0.9888 -0.7788 -0.5096 19ALA CA 254 2.942 4.292 4.442 -0.7134 -0.4046 0.6161 19ALA HA 255 3.025 4.348 4.482 -0.5861 0.3969 -0.7217 19ALA CB 256 2.826 4.379 4.395 -0.3072 0.6867 -0.0893 19ALA HB1 257 2.791 4.446 4.476 -1.7496 -1.7959 1.4701 19ALA HB2 258 2.745 4.317 4.351 -1.2843 0.0147 2.4868 19ALA HB3 259 2.867 4.452 4.322 0.5833 1.2429 0.9298 19ALA C 260 2.904 4.186 4.544 -0.1255 0.0865 -0.3963 19ALA O 261 2.929 4.200 4.665 -0.0693 -0.5920 -0.7082 20TYR N 262 2.826 4.083 4.503 -0.0019 0.2838 0.1475 20TYR HN 263 2.787 4.088 4.412 0.0177 -3.7282 -0.2558 20TYR CA 264 2.782 3.970 4.595 -0.5123 -0.1451 -0.1610 20TYR HA 265 2.734 4.011 4.682 1.9555 -0.5270 1.4978 20TYR CB 266 2.691 3.879 4.509 0.0552 -0.9601 0.2575 20TYR HB1 267 2.748 3.833 4.425 -0.0252 0.5958 -0.6887 20TYR HB2 268 2.612 3.936 4.456 -0.8920 -2.0615 0.4326 20TYR CG 269 2.621 3.781 4.606 -0.1573 -0.2794 -0.8615 20TYR CD1 270 2.669 3.649 4.628 -0.5734 0.8003 0.7628 20TYR HD1 271 2.742 3.603 4.563 0.5803 -0.4692 2.8387 20TYR CE1 272 2.609 3.574 4.726 0.3907 1.2867 -0.5347 20TYR HE1 273 2.641 3.472 4.741 0.9476 1.8268 2.8019 20TYR CZ 274 2.511 3.630 4.811 -0.0235 0.5679 0.2473 20TYR OH 275 2.462 3.556 4.918 -0.2913 -0.0332 0.5062 20TYR HH 276 2.530 3.491 4.940 1.0819 1.7244 1.7899 20TYR CD2 277 2.522 3.834 4.689 -0.1862 -0.0060 0.3426 20TYR HD2 278 2.488 3.934 4.663 -2.3783 -0.8669 -0.3354 20TYR CE2 279 2.457 3.752 4.782 -0.3116 -0.4574 -0.2759 20TYR HE2 280 2.369 3.782 4.838 -0.8001 -1.6043 -0.4067 20TYR C 281 2.904 3.899 4.656 -0.2222 -0.2108 0.1647 20TYR O 282 2.902 3.869 4.774 -0.0269 0.1238 0.0872 21LEU N 283 3.003 3.866 4.576 0.0311 0.2741 0.1714 21LEU HN 284 2.989 3.885 4.479 -0.4225 -1.0088 -0.0348 21LEU CA 285 3.117 3.790 4.611 -0.2246 0.9587 0.5232 21LEU HA 286 3.077 3.702 4.658 -2.2640 1.0186 -0.9319 21LEU CB 287 3.202 3.765 4.473 0.5012 0.7986 0.1065 21LEU HB1 288 3.210 3.866 4.429 -0.8499 0.8056 -0.1793 21LEU HB2 289 3.130 3.711 4.408 -2.0326 1.4862 2.1417 21LEU CG 290 3.333 3.687 4.489 -1.3004 -0.3539 0.0802 21LEU HG 291 3.388 3.744 4.567 -2.1137 -0.7860 0.9988 21LEU CD1 292 3.319 3.548 4.548 0.3872 0.6922 -0.2999 21LEU HD11 293 3.294 3.474 4.469 2.7330 -0.1432 -0.3264 21LEU HD12 294 3.248 3.544 4.634 1.0281 -1.8865 0.1738 21LEU HD13 295 3.413 3.503 4.586 0.9763 -1.2047 -3.6776 21LEU CD2 296 3.428 3.695 4.370 -0.9211 0.6350 -0.6261 21LEU HD21 297 3.521 3.636 4.386 -0.9061 0.6092 -0.8015 21LEU HD22 298 3.460 3.799 4.346 0.8931 0.1521 -0.4751 21LEU HD23 299 3.371 3.656 4.283 0.1917 -4.6418 0.6725 21LEU C 300 3.208 3.858 4.712 0.7863 -0.2956 0.1129 21LEU O 301 3.263 3.801 4.803 -0.3341 -0.1859 -0.0531 22ILE N 302 3.226 3.994 4.690 -0.4865 -0.2707 -0.2351 22ILE HN 303 3.171 4.037 4.618 -1.8919 -0.5990 0.5961 22ILE CA 304 3.329 4.067 4.765 0.1498 0.0553 -0.2292 22ILE HA 305 3.411 4.004 4.794 0.9639 1.3495 0.3629 22ILE CB 306 3.381 4.186 4.686 0.1510 0.0400 0.0352 22ILE HB 307 3.396 4.143 4.585 -0.3258 -2.8275 1.0960 22ILE CG2 308 3.265 4.292 4.665 0.7716 0.4168 -0.0173 22ILE HG21 309 3.262 4.371 4.743 -1.0653 0.5317 -0.1530 22ILE HG22 310 3.165 4.244 4.659 0.9107 -0.2798 2.2874 22ILE HG23 311 3.288 4.337 4.566 1.2029 -1.3105 -0.7414 22ILE CG1 312 3.520 4.246 4.727 -0.8353 0.8604 -0.8636 22ILE HG11 313 3.492 4.284 4.828 -2.0316 -4.0130 0.9150 22ILE HG12 314 3.548 4.331 4.661 0.8057 2.2642 1.4463 22ILE CD 315 3.630 4.137 4.742 0.3542 -0.3235 0.8137 22ILE HD1 316 3.730 4.186 4.742 0.0775 0.2609 0.6458 22ILE HD2 317 3.622 4.061 4.661 1.4440 0.9541 -0.5698 22ILE HD3 318 3.604 4.088 4.838 -0.5031 -1.3060 0.0955 22ILE C 319 3.275 4.116 4.890 1.3958 -0.4091 -0.0352 22ILE O 320 3.341 4.173 4.973 0.3947 0.6052 0.0576 23ARG N 321 3.145 4.099 4.910 -0.2991 0.6066 -0.1758 23ARG HN 322 3.086 4.079 4.832 -0.8268 0.7021 0.1950 23ARG CA 323 3.089 4.129 5.034 0.1375 0.7989 0.2786 23ARG HA 324 3.141 4.211 5.082 1.7222 -0.3042 0.5084 23ARG CB 325 2.941 4.170 5.022 -0.7968 -0.1891 -0.2614 23ARG HB1 326 2.903 4.171 5.126 0.6244 0.9100 0.2736 23ARG HB2 327 2.882 4.101 4.957 -0.7813 -0.0958 -0.3746 23ARG CG 328 2.935 4.307 4.952 -0.5794 0.1762 -0.1218 23ARG HG1 329 2.840 4.328 4.900 -0.3109 3.3885 0.4815 23ARG HG2 330 3.008 4.295 4.869 0.7286 -1.3076 1.1778 23ARG CD 331 2.986 4.430 5.034 -0.9659 -0.8907 0.2924 23ARG HD1 332 2.999 4.523 4.974 -0.5929 -2.0240 -1.4602 23ARG HD2 333 3.085 4.399 5.073 0.3025 2.7372 0.3282 23ARG NE 334 2.886 4.452 5.144 -0.2529 0.0203 0.1835 23ARG HE 335 2.795 4.412 5.144 -0.4284 0.1461 3.2249 23ARG CZ 336 2.907 4.535 5.244 0.4441 0.0403 0.2384 23ARG NH1 337 2.797 4.570 5.308 -0.4945 0.3350 0.5311 23ARG HH11 338 2.807 4.623 5.393 0.2330 -1.4311 1.5947 23ARG HH12 339 2.713 4.528 5.275 -0.0649 0.8969 -1.3693 23ARG NH2 340 3.021 4.585 5.271 -0.2900 -0.1151 0.1520 23ARG HH21 341 3.106 4.564 5.222 -0.9061 0.6285 -1.2835 23ARG HH22 342 3.021 4.646 5.350 1.6942 -0.7311 0.6934 23ARG C 343 3.096 4.004 5.134 -0.5518 -0.4674 -1.1395 23ARG OT1 344 3.186 3.989 5.219 -0.0919 -0.0700 -0.0947 23ARG OT2 345 2.998 3.917 5.108 -0.3612 -0.6597 0.2829 23ARG HT2 346 2.990 3.846 5.173 1.7674 0.9519 2.4903 24POPC N 347 3.390 5.978 6.028 -0.0441 0.0996 -0.3034 24POPC C12 348 3.347 6.103 5.956 0.8474 0.8461 -0.5508 24POPC H12A 349 3.433 6.127 5.895 2.2417 -2.1667 0.0318 24POPC H12B 350 3.345 6.182 6.030 0.3441 1.1030 -0.8314 24POPC C13 351 3.524 6.009 6.088 1.0649 1.0310 0.2112 24POPC H13A 352 3.562 5.932 6.153 -2.5642 -0.9642 0.2273 24POPC H13B 353 3.588 6.019 6.001 0.9561 0.9870 0.1258 24POPC H13C 354 3.520 6.101 6.144 0.6344 0.9240 0.3584 24POPC C14 355 3.289 5.951 6.141 -0.3299 0.3739 -1.2191 24POPC H14A 356 3.195 5.929 6.093 -1.2365 -0.1869 0.7066 24POPC H14B 357 3.330 5.866 6.193 0.2270 2.4423 2.0724 24POPC H14C 358 3.280 6.031 6.214 -2.5042 2.1755 -3.2910 24POPC C15 359 3.399 5.870 5.930 -0.0607 -0.7121 0.0741 24POPC H15A 360 3.308 5.871 5.873 0.3058 -0.0692 -0.5234 24POPC H15B 361 3.405 5.771 5.971 -2.1162 -0.8046 0.2569 24POPC H15C 362 3.476 5.899 5.860 -0.2137 -2.3815 -0.8399 24POPC C11 363 3.222 6.102 5.870 -0.4687 -0.3741 -0.1811 24POPC H11A 364 3.253 6.064 5.770 -0.3164 1.3588 -0.8393 24POPC H11B 365 3.200 6.209 5.851 -0.5321 -0.6299 -1.6665 24POPC P 366 2.980 6.108 5.979 0.1212 0.1097 -0.1440 24POPC O13 367 3.012 6.231 6.054 0.3039 -0.3239 -0.3000 24POPC O14 368 2.900 6.011 6.063 -0.0166 -0.4723 -0.3539 24POPC O12 369 3.112 6.036 5.926 0.4316 0.0010 0.0846 24POPC O11 370 2.892 6.146 5.845 0.3339 0.0050 -0.3133 24POPC C1 371 2.922 6.098 5.717 -0.3356 0.1382 0.2722 24POPC HA 372 2.870 6.001 5.705 0.6060 -0.0803 -2.9257 24POPC HB 373 3.025 6.058 5.703 -1.1398 -2.1308 0.3469 24POPC C2 374 2.906 6.204 5.599 0.2739 0.2810 0.2680 24POPC HS 375 2.879 6.147 5.507 -2.3741 1.0170 0.5027 24POPC O21 376 3.029 6.283 5.590 -0.5085 0.2077 -0.2069 24POPC C21 377 3.122 6.224 5.515 0.3079 -0.3504 -0.0633 24POPC O22 378 3.105 6.132 5.440 -0.1013 0.3435 -0.9294 24POPC C22 379 3.244 6.322 5.512 -0.3004 0.3451 0.3941 24POPC H2R 380 3.326 6.249 5.491 -0.4344 0.7309 -1.5865 24POPC H2S 381 3.245 6.372 5.611 -2.5971 -0.8435 1.0819 24POPC C3 382 2.778 6.289 5.623 0.2208 0.3199 0.1091 24POPC HX 383 2.801 6.359 5.707 -0.8996 1.1638 -0.2692 24POPC HY 384 2.695 6.222 5.651 -0.1983 0.8739 0.2088 24POPC O31 385 2.745 6.360 5.509 0.1627 -0.2498 0.6615 24POPC C31 386 2.730 0.003 5.498 -0.4438 0.1062 0.4292 24POPC O32 387 2.737 0.081 5.592 1.2578 -0.6119 -0.2889 24POPC C32 388 2.697 0.037 5.359 -1.4355 0.3443 -0.5037 24POPC H2X 389 2.628 6.444 5.329 -3.3298 1.7718 -0.1760 24POPC H2Y 390 2.791 0.018 5.303 -0.5927 -3.7727 1.8483 24POPC C23 391 3.228 6.432 5.408 -0.3704 -0.5567 0.0511 24POPC H3R 392 3.299 0.025 5.432 1.2282 -1.8577 -0.0391 24POPC H3S 393 3.124 6.472 5.411 -0.8355 -1.1797 -3.5963 24POPC C24 394 3.250 6.399 5.257 -0.2632 0.6969 -0.1949 24POPC H4R 395 3.213 6.296 5.240 0.9303 -0.9840 5.2558 24POPC H4S 396 3.360 6.386 5.247 -0.3532 0.3530 -0.7271 24POPC C25 397 3.207 0.017 5.164 0.1714 0.1751 1.2380 24POPC H5R 398 3.280 0.100 5.174 -1.0112 1.1962 1.6594 24POPC H5S 399 3.106 0.052 5.195 -1.4165 -2.4167 -0.5739 24POPC C26 400 3.199 6.445 5.022 0.1918 0.4505 0.3161 24POPC H6R 401 3.112 6.378 5.005 0.9788 -0.2499 -1.1874 24POPC H6S 402 3.294 6.388 5.008 -0.8013 -1.5219 1.1396 24POPC C27 403 3.207 0.073 4.917 -0.7883 -0.7258 0.6410 24POPC H7R 404 3.297 0.132 4.946 -0.2848 -0.9824 -0.3540 24POPC H7S 405 3.123 0.143 4.937 0.4705 1.5111 -1.2708 24POPC C28 406 3.206 0.022 4.773 1.1624 0.7869 -0.2185 24POPC H8R 407 3.140 6.422 4.767 1.2557 0.6168 0.9183 24POPC H8S 408 3.306 6.472 4.746 1.0251 -0.1688 0.5835 24POPC C29 409 3.163 0.127 4.673 -0.5576 0.5996 -0.1577 24POPC H91 410 3.211 0.224 4.687 0.9071 0.0730 -1.3406 24POPC C210 411 3.077 0.112 4.575 -0.3226 -0.1145 -0.1791 24POPC H101 412 3.063 0.205 4.518 2.4557 0.8471 0.4949 24POPC C211 413 2.997 6.480 4.537 -0.3008 -0.2838 -0.1860 24POPC H11R 414 2.890 0.020 4.547 -0.0043 0.6377 0.5450 24POPC H11S 415 3.001 6.400 4.614 -1.6560 0.6337 0.8843 24POPC C212 416 3.012 6.433 4.398 -0.1842 0.1022 0.1180 24POPC H12R 417 2.961 0.007 4.323 -0.8576 0.7977 1.1339 24POPC H12S 418 2.961 6.334 4.391 -0.6043 0.2327 1.0769 24POPC C213 419 3.160 6.405 4.354 0.1569 0.0087 0.0814 24POPC H13R 420 3.197 6.328 4.425 -1.8723 -0.0241 1.1785 24POPC H13S 421 3.220 0.010 4.357 -0.0627 0.1365 0.5602 24POPC C214 422 3.160 6.360 4.197 0.5935 0.2987 -0.0304 24POPC H14R 423 3.153 6.450 4.132 -0.4797 0.9310 0.9268 24POPC H14S 424 3.079 6.286 4.183 0.8760 -0.3417 1.4714 24POPC C215 425 3.297 6.296 4.163 0.7595 -0.0095 0.3176 24POPC H15R 426 3.380 6.363 4.194 0.5900 2.7898 -4.4093 24POPC H15S 427 3.295 6.280 4.053 -1.6642 2.6396 -0.1384 24POPC C216 428 3.329 6.152 4.215 -0.0851 0.5737 -0.0943 24POPC H16R 429 3.244 6.081 4.202 -0.2810 0.9641 -1.1070 24POPC H16S 430 3.355 6.161 4.322 -1.2406 1.7972 0.1133 24POPC C217 431 3.452 6.092 4.146 0.1879 0.1936 0.4763 24POPC H17R 432 3.524 6.177 4.145 1.1760 -0.5493 -2.3944 24POPC H17S 433 3.422 6.080 4.039 -4.4498 3.0402 1.1635 24POPC C218 434 3.497 5.971 4.220 -0.1141 -0.2253 0.0513 24POPC H18R 435 3.562 5.895 4.171 -1.6788 -1.8531 0.4115 24POPC H18S 436 3.406 5.916 4.251 -0.8950 0.1987 -1.3832 24POPC H18T 437 3.544 6.010 4.312 0.0765 -1.1630 0.3631 24POPC C33 438 2.611 0.163 5.340 0.3726 0.7733 -0.2045 24POPC H3X 439 2.657 0.264 5.345 1.2630 0.5454 -2.5237 24POPC H3Y 440 2.537 0.161 5.423 -0.3611 -0.5286 -0.8541 24POPC C34 441 2.531 0.160 5.209 -0.8977 0.3753 0.9838 24POPC H4X 442 2.468 0.251 5.207 -0.8556 0.3998 -0.8618 24POPC H4Y 443 2.469 0.068 5.210 -2.9762 1.7191 0.7695 24POPC C35 444 2.622 0.157 5.076 0.4709 -0.0428 0.1175 24POPC H5X 445 2.559 0.188 4.991 -1.4659 -0.8794 1.1950 24POPC H5Y 446 2.654 0.052 5.060 -1.1820 -0.5969 0.2633 24POPC C36 447 2.742 0.257 5.078 -0.8918 -0.4517 -0.0608 24POPC H6X 448 2.786 0.272 5.179 -0.0293 3.6504 -0.8946 24POPC H6Y 449 2.693 0.354 5.054 -0.4190 -0.8406 -3.0471 24POPC C37 450 2.842 0.203 4.972 0.0783 0.2995 -0.2533 24POPC H7X 451 2.872 0.098 4.990 1.0936 0.7515 0.7758 24POPC H7Y 452 2.932 0.267 4.984 1.7132 -1.8549 -0.4105 24POPC C38 453 2.783 0.218 4.829 -0.1365 0.1691 0.3077 24POPC H8X 454 2.710 0.136 4.811 2.1921 -2.1675 0.9902 24POPC H8Y 455 2.860 0.199 4.751 -1.1450 -1.8605 -0.2617 24POPC C39 456 2.726 0.352 4.778 -0.1574 -0.1299 0.3593 24POPC H9X 457 2.790 0.443 4.786 1.1905 -0.9582 -0.5067 24POPC H9Y 458 2.635 0.364 4.840 -1.1620 -1.1567 -0.8830 24POPC C310 459 2.678 0.348 4.634 -0.2486 -0.1802 0.3117 24POPC H10X 460 2.593 0.420 4.633 0.3259 0.6957 3.3127 24POPC H10Y 461 2.642 0.244 4.620 -0.4912 -0.0371 -0.1269 24POPC C311 462 2.779 0.396 4.530 0.0918 -0.3557 0.0156 24POPC H11X 463 2.865 0.330 4.554 0.2570 0.2430 1.1314 24POPC H11Y 464 2.803 0.501 4.553 0.4988 0.1716 -2.5003 24POPC C312 465 2.725 0.384 4.383 0.3816 -0.2706 0.8434 24POPC H12X 466 2.627 0.436 4.371 0.3228 -0.7153 -0.8189 24POPC H12Y 467 2.705 0.276 4.363 -0.4730 -0.3040 1.7669 24POPC C313 468 2.824 0.441 4.276 -0.2737 -0.2128 0.6239 24POPC H13X 469 2.903 0.480 4.343 0.4190 -1.5392 0.6073 24POPC H13Y 470 2.778 0.527 4.224 0.6071 0.4844 0.9793 24POPC C314 471 2.868 0.323 4.191 1.1973 0.0486 -0.2801 24POPC H14X 472 2.777 0.273 4.150 0.3362 -0.2695 1.9135 24POPC H14Y 473 2.915 0.248 4.257 -3.2547 -0.5059 2.6880 24POPC C315 474 2.955 0.370 4.067 0.5752 0.0506 -0.3239 24POPC H15X 475 2.991 0.280 4.012 -1.2135 -0.3255 -0.9538 24POPC H15Y 476 3.035 0.435 4.108 1.9511 -1.2576 -0.8702 24POPC C316 477 2.878 0.452 3.972 0.4698 -0.1085 0.3982 24POPC H16X 478 2.934 0.499 3.889 2.1163 -1.2277 0.8191 24POPC H16Y 479 2.808 0.528 4.013 -0.5412 0.5309 -2.2910 24POPC H16Z 480 2.800 0.386 3.929 -0.1210 -1.2463 3.0374 25POPC N 481 1.893 4.223 5.960 0.6277 -0.3907 0.6526 25POPC C12 482 1.970 4.255 5.831 0.9906 0.4310 -0.8322 25POPC H12A 483 1.899 4.228 5.754 -2.0225 0.3073 1.7897 25POPC H12B 484 2.058 4.192 5.828 1.1220 0.5947 -0.4989 25POPC C13 485 1.964 4.266 6.082 0.5613 -0.6240 -0.1676 25POPC H13A 486 2.070 4.269 6.061 0.5633 1.7009 -0.0986 25POPC H13B 487 1.942 4.370 6.103 -0.5346 -0.8908 0.0350 25POPC H13C 488 1.944 4.201 6.166 -0.0275 -2.4114 -1.6546 25POPC C14 489 1.756 4.281 5.952 0.1674 -0.0620 0.2394 25POPC H14A 490 1.752 4.385 5.923 -0.2754 -0.4492 -1.2087 25POPC H14B 491 1.698 4.227 5.878 -0.2837 0.7298 0.0016 25POPC H14C 492 1.692 4.266 6.037 2.9782 -1.4290 2.2533 25POPC C15 493 1.886 4.071 5.974 0.0039 0.0790 0.1779 25POPC H15A 494 1.827 4.044 6.061 0.5010 -1.2715 0.1170 25POPC H15B 495 1.986 4.035 5.994 1.5425 3.5461 -0.4297 25POPC H15C 496 1.842 4.030 5.885 -1.0111 0.8702 0.2996 25POPC C11 497 2.008 4.397 5.813 -0.1643 0.0584 -0.1141 25POPC H11A 498 2.082 4.397 5.730 0.1533 1.8605 0.1307 25POPC H11B 499 2.050 4.434 5.909 -0.2731 -2.1559 0.8527 25POPC P 500 1.806 4.486 5.656 0.0221 0.8435 0.4856 25POPC O13 501 1.857 4.601 5.585 0.0727 -0.2461 -0.2928 25POPC O14 502 1.658 4.479 5.691 -0.2766 0.0079 0.1025 25POPC O12 503 1.892 4.469 5.787 0.2477 -0.3904 0.4631 25POPC O11 504 1.844 4.351 5.573 0.3434 0.6663 0.5679 25POPC C1 505 1.925 4.350 5.449 0.4364 -0.1426 -1.0864 25POPC HA 506 1.997 4.265 5.454 1.3015 0.5567 -1.5340 25POPC HB 507 1.990 4.440 5.446 -0.8684 1.1539 2.8296 25POPC C2 508 1.844 4.329 5.313 -0.0208 0.3262 -0.4570 25POPC HS 509 1.782 4.419 5.295 2.2130 2.4428 1.7786 25POPC O21 510 1.765 4.209 5.325 -0.0433 -0.4571 -0.3242 25POPC C21 511 1.638 4.203 5.297 -1.1338 -0.2457 0.9004 25POPC O22 512 1.570 4.302 5.271 -0.3889 -0.3550 -0.5475 25POPC C22 513 1.592 4.057 5.298 -0.0351 -0.3657 -0.5209 25POPC H2R 514 1.492 4.061 5.346 -0.3056 -2.1902 -0.8569 25POPC H2S 515 1.665 3.999 5.359 -0.2773 1.8176 2.0158 25POPC C3 516 1.931 4.320 5.194 -0.1044 -0.5988 -0.6307 25POPC HX 517 2.015 4.248 5.209 1.1818 0.6438 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0.4350 25POPC H14Y 607 1.648 3.777 3.623 -0.9575 0.5909 0.4828 25POPC C315 608 1.478 3.636 3.613 0.1701 -0.0088 0.6041 25POPC H15X 609 1.411 3.701 3.673 -0.7151 -1.4855 1.2901 25POPC H15Y 610 1.456 3.531 3.644 -1.1089 -0.6300 -2.1093 25POPC C316 611 1.448 3.653 3.461 0.4811 0.1822 0.0291 25POPC H16X 612 1.343 3.626 3.437 0.7048 -0.0567 -0.7067 25POPC H16Y 613 1.514 3.597 3.391 -1.8438 -2.4089 -0.2422 25POPC H16Z 614 1.464 3.759 3.433 4.0904 -0.3225 -0.3908 26POPC N 615 5.362 6.071 5.744 -0.1082 0.0030 0.2202 26POPC C12 616 5.513 6.065 5.692 0.4244 0.5410 -0.4001 26POPC H12A 617 5.568 6.128 5.760 -0.8527 0.6530 0.5598 26POPC H12B 618 5.511 6.124 5.602 0.8992 0.6559 -0.3374 26POPC C13 619 5.348 5.977 5.861 -0.4646 -0.2326 -0.1717 26POPC H13A 620 5.401 6.005 5.951 -0.2390 -1.1792 -0.0088 26POPC H13B 621 5.245 5.960 5.889 -0.4611 0.3465 0.2060 26POPC H13C 622 5.370 5.876 5.832 0.4461 -0.5596 1.5274 26POPC C14 623 5.340 6.209 5.788 0.1100 -0.3431 0.2594 26POPC H14A 624 5.410 6.224 5.869 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-0.1638 27POPC C12 750 4.416 2.845 5.832 0.2289 0.5449 0.0153 27POPC H12A 751 4.454 2.745 5.847 -0.8269 0.2503 0.8831 27POPC H12B 752 4.442 2.910 5.914 -0.0051 0.3060 0.2819 27POPC C13 753 4.206 2.781 5.941 0.0379 -0.0406 -0.7361 27POPC H13A 754 4.269 2.801 6.027 0.4754 -0.2640 -0.9969 27POPC H13B 755 4.114 2.833 5.959 0.6867 0.1483 2.8611 27POPC H13C 756 4.183 2.675 5.938 0.1088 -0.2166 1.9892 27POPC C14 757 4.216 2.973 5.799 -0.5443 -0.1540 0.1425 27POPC H14A 758 4.109 2.969 5.788 -1.1912 4.6475 2.0687 27POPC H14B 759 4.230 3.034 5.888 0.5815 -0.3071 0.0840 27POPC H14C 760 4.253 3.017 5.707 -0.0900 -0.4622 0.1757 27POPC C15 761 4.235 2.756 5.698 -0.0020 -0.5610 -0.3444 27POPC H15A 762 4.292 2.793 5.615 -1.7457 -1.1683 -1.8723 27POPC H15B 763 4.129 2.761 5.678 0.0624 -1.4193 -0.9458 27POPC H15C 764 4.269 2.654 5.710 -0.2682 -0.4686 1.4378 27POPC C11 765 4.504 2.892 5.712 0.1204 0.3569 -0.5018 27POPC H11A 766 4.477 2.826 5.627 0.8901 -0.9320 0.2270 27POPC H11B 767 4.610 2.884 5.746 0.0038 1.6969 0.2438 27POPC P 768 4.555 3.149 5.729 -0.1572 0.9190 -0.3789 27POPC O13 769 4.635 3.098 5.843 -0.5155 0.9086 0.1782 27POPC O14 770 4.462 3.257 5.763 0.1151 -0.6654 0.3567 27POPC O12 771 4.477 3.025 5.675 -0.2416 -0.1405 -0.0274 27POPC O11 772 4.649 3.194 5.617 -0.3689 -0.7201 -0.4285 27POPC C1 773 4.711 3.106 5.518 0.1054 0.2720 -0.3393 27POPC HA 774 4.682 2.999 5.525 -0.7898 0.4252 -1.4370 27POPC HB 775 4.821 3.117 5.524 0.1220 -0.4291 4.1688 27POPC C2 776 4.668 3.128 5.367 0.0121 0.0951 -0.0918 27POPC HS 777 4.729 3.070 5.295 -0.2316 -0.4163 0.1115 27POPC O21 778 4.662 3.272 5.336 -0.0441 -0.3700 -0.3472 27POPC C21 779 4.763 3.342 5.381 -0.5716 0.2421 -0.2907 27POPC O22 780 4.880 3.306 5.391 -0.8041 -0.4185 0.2078 27POPC C22 781 4.721 3.489 5.394 -0.3358 0.2199 0.7603 27POPC H2R 782 4.718 3.497 5.505 -1.9685 -0.7298 0.8029 27POPC H2S 783 4.622 3.507 5.347 -0.0465 0.2898 0.1725 27POPC C3 784 4.524 3.076 5.345 0.1497 -0.5457 0.6966 27POPC HX 785 4.458 3.142 5.405 0.6387 0.6925 -0.0882 27POPC HY 786 4.505 2.973 5.381 2.0553 -1.4095 -0.6149 27POPC O31 787 4.482 3.071 5.201 0.1350 -0.1657 0.0800 27POPC C31 788 4.528 2.967 5.136 0.2739 -0.3986 -0.2463 27POPC O32 789 4.596 2.883 5.188 0.0701 0.5468 0.0094 27POPC C32 790 4.475 2.967 4.989 0.4875 -0.1720 0.2047 27POPC H2X 791 4.495 3.068 4.949 0.0651 0.1598 0.8269 27POPC H2Y 792 4.364 2.962 4.982 0.5669 -0.7998 -0.9702 27POPC C23 793 4.827 3.590 5.333 0.9767 -0.6534 0.6993 27POPC H3R 794 4.919 3.562 5.389 1.6142 -0.7732 -0.3773 27POPC H3S 795 4.797 3.695 5.349 2.8566 0.1849 -0.7989 27POPC C24 796 4.852 3.568 5.186 -0.7706 0.2611 0.0001 27POPC H4R 797 4.868 3.461 5.161 2.8442 1.1477 -2.3010 27POPC H4S 798 4.943 3.620 5.149 0.0833 -1.4306 -0.3673 27POPC C25 799 4.736 3.610 5.096 -0.7096 0.1489 0.5614 27POPC H5R 800 4.701 3.703 5.144 1.4395 0.3162 1.9139 27POPC H5S 801 4.657 3.531 5.097 1.0378 -1.6784 0.3619 27POPC C26 802 4.785 3.635 4.952 -0.4542 -0.4008 0.0658 27POPC H6R 803 4.822 3.536 4.919 -1.7133 -0.9168 0.1149 27POPC H6S 804 4.880 3.691 4.947 0.1360 -1.4073 -0.3569 27POPC C27 805 4.676 3.709 4.863 0.0882 0.8308 -1.0899 27POPC H7R 806 4.656 3.807 4.910 2.4372 1.8253 -2.0405 27POPC H7S 807 4.589 3.640 4.867 1.3546 -0.7951 0.1039 27POPC C28 808 4.733 3.729 4.719 -0.3251 0.2766 0.4443 27POPC H8R 809 4.824 3.789 4.740 -0.6626 1.3270 -0.9703 27POPC H8S 810 4.658 3.778 4.654 1.4926 -0.5260 -2.4444 27POPC C29 811 4.770 3.602 4.635 0.3732 -0.3619 -0.6600 27POPC H91 812 4.751 3.506 4.686 -1.3504 0.7739 0.9799 27POPC C210 813 4.841 3.594 4.525 -0.2953 -0.6490 -0.3549 27POPC H101 814 4.845 3.496 4.475 -0.8338 -0.4885 -0.7199 27POPC C211 815 4.875 3.712 4.437 -0.0927 0.2562 0.3215 27POPC H11R 816 4.939 3.793 4.479 0.8635 -0.3010 -0.0430 27POPC H11S 817 4.777 3.759 4.411 0.6386 -0.0980 -3.7100 27POPC C212 818 4.948 3.674 4.303 0.2684 -0.0479 -0.0017 27POPC H12R 819 4.948 3.773 4.254 -0.5911 0.3922 0.8397 27POPC H12S 820 4.889 3.601 4.243 0.4836 1.1002 -1.6502 27POPC C213 821 5.075 3.597 4.321 0.1578 0.5004 -0.5602 27POPC H13R 822 5.061 3.490 4.345 -1.4912 0.8835 0.3157 27POPC H13S 823 5.126 3.653 4.402 -1.5350 2.0819 -0.5287 27POPC C214 824 5.173 3.601 4.203 0.7983 -0.0519 -0.4061 27POPC H14R 825 5.206 3.705 4.177 -0.0041 0.4484 0.5160 27POPC H14S 826 5.130 3.550 4.114 2.5224 0.5231 -1.6259 27POPC C215 827 5.311 3.539 4.232 -0.3649 0.2288 0.4356 27POPC H15R 828 5.360 3.586 4.320 1.2038 -1.7582 0.6815 27POPC H15S 829 5.380 3.554 4.146 -0.2619 0.0403 0.4852 27POPC C216 830 5.313 3.383 4.267 1.2889 0.4570 0.0176 27POPC H16R 831 5.243 3.344 4.189 0.4680 0.2071 0.8658 27POPC H16S 832 5.277 3.372 4.371 -3.3065 0.9136 -1.2905 27POPC C217 833 5.441 3.308 4.242 -0.4862 -0.5093 -0.6313 27POPC H17R 834 5.465 3.308 4.134 0.1709 0.0984 -0.4917 27POPC H17S 835 5.434 3.204 4.281 -2.4708 0.0264 0.6158 27POPC C218 836 5.567 3.374 4.309 0.6057 1.0981 -0.3404 27POPC H18R 837 5.567 3.483 4.292 -2.3323 1.2971 0.4436 27POPC H18S 838 5.660 3.330 4.268 -0.4156 0.7468 -2.4327 27POPC H18T 839 5.558 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857 4.735 2.760 4.414 0.3008 0.0166 0.1102 27POPC C39 858 4.861 2.605 4.329 -0.8757 0.0047 0.4584 27POPC H9X 859 4.798 2.514 4.323 -1.5550 0.5495 -1.1042 27POPC H9Y 860 4.965 2.569 4.344 -1.3784 -0.8267 2.2789 27POPC C310 861 4.852 2.678 4.194 0.0157 -0.1985 -0.9358 27POPC H10X 862 4.900 2.778 4.204 0.2283 -0.3596 -0.3193 27POPC H10Y 863 4.744 2.690 4.170 0.0554 -1.8304 -2.1314 27POPC C311 864 4.923 2.604 4.079 0.0514 0.1989 0.0261 27POPC H11X 865 4.875 2.507 4.057 -1.2543 0.7150 0.5197 27POPC H11Y 866 5.025 2.586 4.122 -0.4870 3.3735 3.1041 27POPC C312 867 4.947 2.697 3.959 0.2088 0.9354 -0.4236 27POPC H12X 868 4.987 2.791 4.001 -3.2686 1.9481 0.9901 27POPC H12Y 869 4.848 2.732 3.922 -1.0574 -1.1060 0.7892 27POPC C313 870 5.029 2.628 3.846 0.3854 -0.4024 -0.3422 27POPC H13X 871 4.998 2.677 3.751 0.9695 -1.0671 -0.8889 27POPC H13Y 872 5.020 2.518 3.833 0.2841 -0.4809 0.3535 27POPC C314 873 5.175 2.655 3.871 0.2299 -0.1588 0.3178 27POPC H14X 874 5.220 2.599 3.955 1.6713 -2.1334 -1.6485 27POPC H14Y 875 5.189 2.762 3.895 -0.1371 -0.4627 2.0521 27POPC C315 876 5.258 2.629 3.742 -0.5697 -0.3950 0.0952 27POPC H15X 877 5.340 2.703 3.753 -1.7516 0.9457 0.0323 27POPC H15Y 878 5.207 2.654 3.646 3.1291 -1.8360 -2.5150 27POPC C316 879 5.312 2.485 3.735 0.2822 0.1152 -0.0185 27POPC H16X 880 5.222 2.422 3.716 0.8674 -0.6221 -0.4000 27POPC H16Y 881 5.348 2.474 3.840 1.4741 3.5824 0.0427 27POPC H16Z 882 5.388 2.460 3.658 1.6204 0.6450 1.0863 28POPC N 883 2.124 1.213 5.441 -0.1581 -0.2498 0.6058 28POPC C12 884 2.128 1.149 5.576 -0.6062 0.2127 -0.0362 28POPC H12A 885 2.072 1.056 5.578 0.2652 -0.3133 1.0528 28POPC H12B 886 2.081 1.203 5.657 -2.0980 -2.9930 1.4579 28POPC C13 887 2.194 1.123 5.340 -0.2651 1.1500 0.0465 28POPC H13A 888 2.280 1.083 5.391 -1.0153 -1.0963 -0.3315 28POPC H13B 889 2.127 1.046 5.303 1.6605 -0.2618 -0.6702 28POPC H13C 890 2.224 1.162 5.245 -0.0093 -0.5166 -0.5973 28POPC C14 891 1.981 1.234 5.413 -0.0974 -0.0491 0.7551 28POPC H14A 892 1.959 1.312 5.341 -0.9756 1.2079 2.3035 28POPC H14B 893 1.934 1.145 5.375 0.0284 0.9975 -2.0573 28POPC H14C 894 1.918 1.277 5.490 -3.0037 -0.0826 -1.4236 28POPC C15 895 2.188 1.346 5.442 -0.4340 0.4028 0.4169 28POPC H15A 896 2.184 1.395 5.345 -0.6011 0.6389 0.5400 28POPC H15B 897 2.293 1.341 5.467 0.1475 0.2249 -1.8184 28POPC H15C 898 2.153 1.409 5.522 2.2040 -0.1918 2.1612 28POPC C11 899 2.266 1.115 5.640 -0.3436 -0.2983 -0.9477 28POPC H11A 900 2.326 1.039 5.585 -1.1040 -0.5442 -1.4535 28POPC H11B 901 2.249 1.055 5.731 1.2638 0.1777 -0.3028 28POPC P 902 2.297 1.323 5.785 0.2505 -0.0994 -0.0578 28POPC O13 903 2.411 1.322 5.878 -0.7596 -0.3621 -0.0653 28POPC O14 904 2.173 1.275 5.845 0.2479 0.2481 -0.0579 28POPC O12 905 2.342 1.227 5.671 -0.0326 0.4084 -0.0854 28POPC O11 906 2.272 1.460 5.712 0.1052 0.0175 -0.1283 28POPC C1 907 2.343 1.578 5.738 -0.7056 -0.3645 0.3471 28POPC HA 908 2.412 1.575 5.825 -0.6771 1.1357 0.3914 28POPC HB 909 2.282 1.668 5.756 -1.5390 -1.3573 2.9722 28POPC C2 910 2.426 1.614 5.609 0.6962 -0.2229 0.1841 28POPC HS 911 2.493 1.701 5.624 2.3494 -1.0267 -2.0491 28POPC O21 912 2.328 1.646 5.510 0.5694 -0.2757 0.4999 28POPC C21 913 2.286 1.772 5.513 0.3812 0.1089 -0.1202 28POPC O22 914 2.339 1.859 5.584 -0.2578 -0.9257 0.3705 28POPC C22 915 2.163 1.791 5.420 -0.0343 0.1806 -0.2295 28POPC H2R 916 2.081 1.842 5.476 0.8014 2.3552 -0.9008 28POPC H2S 917 2.122 1.689 5.402 1.4492 -0.7868 1.4922 28POPC C3 918 2.519 1.503 5.559 0.2814 -0.5035 -0.7945 28POPC HX 919 2.447 1.421 5.541 -0.6142 0.5912 -2.4801 28POPC HY 920 2.586 1.478 5.645 0.6708 3.1859 0.1691 28POPC O31 921 2.596 1.535 5.448 0.3431 0.1690 0.0785 28POPC C31 922 2.685 1.618 5.458 -0.7500 -0.3194 -0.2414 28POPC O32 923 2.717 1.686 5.558 0.2386 -0.0473 -0.6015 28POPC C32 924 2.775 1.619 5.330 -0.5630 0.5558 -0.2992 28POPC H2X 925 2.704 1.621 5.245 -0.8239 0.8365 -0.0772 28POPC H2Y 926 2.827 1.521 5.332 -1.0352 0.2891 -0.7785 28POPC C23 927 2.187 1.863 5.290 0.1157 1.2571 -0.5514 28POPC H3R 928 2.247 1.955 5.307 2.5955 0.3128 -3.3526 28POPC H3S 929 2.089 1.896 5.248 -0.2536 -0.4428 -1.0738 28POPC C24 930 2.280 1.787 5.187 -0.1393 -0.0148 -0.4954 28POPC H4R 931 2.233 1.689 5.163 2.4014 -1.4735 0.0980 28POPC H4S 932 2.375 1.754 5.234 -0.2290 1.5304 0.8208 28POPC C25 933 2.286 1.868 5.055 -0.8051 0.1146 -0.1119 28POPC H5R 934 2.319 1.971 5.079 1.0794 -0.0944 -1.5988 28POPC H5S 935 2.184 1.889 5.015 -1.1587 -0.6828 0.3270 28POPC C26 936 2.365 1.794 4.947 -0.3911 -0.0231 0.6140 28POPC H6R 937 2.306 1.705 4.916 -1.0872 0.3580 0.8331 28POPC H6S 938 2.455 1.745 4.990 -1.5052 0.0302 3.1746 28POPC C27 939 2.393 1.873 4.825 -0.7009 0.2336 0.4237 28POPC H7R 940 2.476 1.824 4.769 -0.5291 -0.3155 1.1462 28POPC H7S 941 2.441 1.964 4.865 2.7668 -1.3925 0.3565 28POPC C28 942 2.276 1.902 4.725 -0.1505 0.2385 0.0267 28POPC H8R 943 2.294 1.998 4.671 -1.0991 1.5832 1.9803 28POPC H8S 944 2.178 1.910 4.778 0.4437 -2.3543 1.7225 28POPC C29 945 2.260 1.787 4.625 0.0571 -0.2086 -0.1079 28POPC H91 946 2.180 1.717 4.654 1.3204 -1.8175 -0.3946 28POPC C210 947 2.321 1.779 4.505 -0.1120 1.1919 -0.2435 28POPC H101 948 2.295 1.684 4.456 -0.9235 0.3126 1.7681 28POPC C211 949 2.420 1.875 4.441 0.2148 0.1509 0.1905 28POPC H11R 950 2.508 1.813 4.412 -1.7247 -2.9452 0.4832 28POPC H11S 951 2.452 1.950 4.517 -1.3822 -0.6650 1.7514 28POPC C212 952 2.354 1.966 4.338 -0.6886 -0.2537 0.0504 28POPC H12R 953 2.434 2.035 4.306 0.1404 -1.4920 -0.6159 28POPC H12S 954 2.261 2.016 4.374 -1.9114 -1.4793 -1.2525 28POPC C213 955 2.318 1.893 4.209 -0.0905 0.2747 -0.0166 28POPC H13R 956 2.242 1.816 4.232 0.5260 -0.2055 0.4641 28POPC H13S 957 2.414 1.851 4.170 1.9617 2.8465 1.9492 28POPC C214 958 2.255 1.985 4.110 0.3812 0.0432 -0.4383 28POPC H14R 959 2.314 2.076 4.083 -0.5091 -0.0696 -2.9644 28POPC H14S 960 2.161 2.027 4.151 1.1040 2.9593 -1.5354 28POPC C215 961 2.206 1.916 3.984 0.2841 0.7097 0.0498 28POPC H15R 962 2.143 1.830 4.015 0.8299 0.8965 1.7511 28POPC H15S 963 2.294 1.867 3.936 0.2477 1.3089 -0.6467 28POPC C216 964 2.144 2.008 3.882 0.0150 -0.4930 -0.2070 28POPC H16R 965 2.069 2.075 3.927 -0.9495 -1.8694 0.2990 28POPC H16S 966 2.090 1.946 3.807 -0.3039 -0.5625 0.0801 28POPC C217 967 2.249 2.091 3.814 -0.2476 0.3008 0.1147 28POPC H17R 968 2.336 2.028 3.784 0.3899 0.2773 1.9310 28POPC H17S 969 2.294 2.161 3.888 0.3304 0.6773 -0.5746 28POPC C218 970 2.205 2.194 3.701 -0.2094 0.9104 -0.4668 28POPC H18R 971 2.282 2.274 3.695 1.1121 -0.3082 -0.3099 28POPC H18S 972 2.108 2.233 3.739 -0.6469 -1.2115 0.8194 28POPC H18T 973 2.179 2.152 3.602 0.5849 -0.5081 -0.1014 28POPC C33 974 2.879 1.728 5.330 -0.8586 0.0636 -0.5570 28POPC H3X 975 2.934 1.728 5.426 0.3917 -0.3695 -1.2497 28POPC H3Y 976 2.821 1.823 5.319 -2.8557 -1.3343 -3.4180 28POPC C34 977 2.981 1.709 5.211 0.4680 -0.1826 -0.5971 28POPC H4X 978 3.064 1.637 5.228 -1.4060 -2.1369 0.6799 28POPC H4Y 979 3.042 1.801 5.228 -0.4409 0.2743 0.3279 28POPC C35 980 2.918 1.723 5.080 -0.0285 0.5161 -0.2359 28POPC H5X 981 2.812 1.755 5.088 -0.2243 -0.1629 -0.0576 28POPC H5Y 982 2.918 1.623 5.031 0.9485 -0.6242 1.9554 28POPC C36 983 2.998 1.820 4.985 -0.1766 1.2336 -1.1005 28POPC H6X 984 2.985 1.926 5.014 -0.5135 0.6799 1.0111 28POPC H6Y 985 2.961 1.811 4.881 -2.7952 0.1767 -0.1876 28POPC C37 986 3.157 1.795 4.975 0.1417 0.4845 0.7638 28POPC H7X 987 3.175 1.686 4.960 1.7685 1.0155 -1.6327 28POPC H7Y 988 3.204 1.833 5.068 0.8109 -1.7024 1.3835 28POPC C38 989 3.220 1.867 4.849 0.6743 0.0604 0.3387 28POPC H8X 990 3.221 1.976 4.872 2.2561 0.1741 -0.1357 28POPC H8Y 991 3.158 1.852 4.758 1.3770 -0.3193 -0.0867 28POPC C39 992 3.360 1.831 4.824 -0.3998 -0.1152 -0.0124 28POPC H9X 993 3.381 1.722 4.818 1.6094 0.1920 0.7957 28POPC H9Y 994 3.427 1.876 4.899 2.1638 -0.6718 -1.8359 28POPC C310 995 3.410 1.887 4.691 -0.0969 0.4232 0.8958 28POPC H10X 996 3.521 1.890 4.704 -0.2288 1.2059 1.9065 28POPC H10Y 997 3.385 1.995 4.682 -2.0417 -0.1159 -0.9383 28POPC C311 998 3.403 1.794 4.559 -0.1162 -0.3505 -0.5596 28POPC H11X 999 3.352 1.851 4.478 -3.0866 -2.1098 -0.0887 28POPC H11Y 1000 3.350 1.697 4.572 -2.3894 0.8905 -0.1187 28POPC C312 1001 3.550 1.773 4.493 -0.1929 -0.9870 0.6386 28POPC H12X 1002 3.604 1.712 4.569 -0.3854 -3.9465 -1.4437 28POPC H12Y 1003 3.613 1.864 4.487 -0.3932 -0.8678 0.3451 28POPC C313 1004 3.545 1.702 4.363 -0.0697 0.2849 -0.5017 28POPC H13X 1005 3.470 1.620 4.360 -1.0836 1.1137 0.8360 28POPC H13Y 1006 3.644 1.652 4.353 0.5967 1.7016 -1.3238 28POPC C314 1007 3.502 1.796 4.253 -0.0361 -0.9222 -0.2199 28POPC H14X 1008 3.571 1.884 4.248 -0.6585 -0.3025 1.4888 28POPC H14Y 1009 3.400 1.832 4.277 0.3689 -0.3333 0.6775 28POPC C315 1010 3.506 1.725 4.113 -0.4677 -0.2248 -0.3697 28POPC H15X 1011 3.433 1.641 4.109 -0.1152 -0.4751 -2.2226 28POPC H15Y 1012 3.610 1.687 4.108 -0.5024 -0.8676 2.2852 28POPC C316 1013 3.480 1.815 3.996 -0.1095 -0.0636 0.6709 28POPC H16X 1014 3.373 1.845 4.001 -0.7584 -1.7194 -1.6667 28POPC H16Y 1015 3.485 1.761 3.899 0.1649 -0.3621 0.8510 28POPC H16Z 1016 3.545 1.904 3.999 -0.7985 0.4749 3.7460 29POPC N 1017 6.461 3.633 6.250 -0.2604 0.6075 -0.2497 29POPC C12 1018 6.353 3.652 6.142 -0.4004 -0.4451 0.3393 29POPC H12A 1019 6.335 3.755 6.115 -0.3831 -1.1927 -2.8640 29POPC H12B 1020 6.261 3.621 6.189 -0.3790 -0.1619 0.5719 29POPC C13 1021 6.444 3.741 6.352 -0.1387 0.1753 -0.0090 29POPC H13A 1022 0.035 3.742 6.424 1.3604 -1.2956 -1.5890 29POPC H13B 1023 6.433 3.842 6.316 1.0884 0.2605 -0.1562 29POPC H13C 1024 6.356 3.728 6.415 0.5770 -0.1642 0.9451 29POPC C14 1025 6.459 3.492 6.303 0.5748 -0.0060 0.1102 29POPC H14A 1026 6.368 3.473 6.358 -0.5372 1.5858 -1.0779 29POPC H14B 1027 6.473 3.420 6.223 -1.5341 -0.2510 -0.0978 29POPC H14C 1028 0.049 3.484 6.376 0.0237 1.8307 0.9743 29POPC C15 1029 0.106 3.659 6.193 0.7358 0.7874 0.2606 29POPC H15A 1030 0.111 3.762 6.163 -1.4504 0.7898 -0.2794 29POPC H15B 1031 0.123 3.609 6.098 3.5222 2.4975 -0.2630 29POPC H15C 1032 0.185 3.623 6.258 -0.1176 0.4915 1.1493 29POPC C11 1033 6.380 3.578 6.011 -0.3366 -0.1517 -0.7397 29POPC H11A 1034 6.278 3.562 5.971 -1.2017 0.4540 1.1053 29POPC H11B 1035 6.431 3.480 6.023 -1.3689 -0.6223 -0.0502 29POPC P 1036 6.418 3.768 5.830 0.2038 -0.0676 -0.1645 29POPC O13 1037 0.048 3.810 5.751 -0.5242 1.1814 -0.2700 29POPC O14 1038 6.337 3.875 5.894 -0.0690 -0.1889 -0.0552 29POPC O12 1039 6.460 3.656 5.933 -0.3366 1.0636 -0.5690 29POPC O11 1040 6.322 3.682 5.742 -0.2710 -0.5323 0.4212 29POPC C1 1041 6.340 3.679 5.598 -0.0965 -0.6131 -0.8768 29POPC HA 1042 6.387 3.772 5.561 -0.8625 0.4322 0.6699 29POPC HB 1043 6.236 3.678 5.558 -1.0605 -1.0891 1.4465 29POPC C2 1044 6.408 3.547 5.552 -1.2301 0.2025 0.1392 29POPC HS 1045 0.025 3.553 5.584 -1.2961 1.1874 0.2064 29POPC O21 1046 6.402 3.545 5.409 0.2583 -0.5742 -0.1815 29POPC C21 1047 0.022 3.580 5.349 -0.2305 0.7407 -0.3562 29POPC O22 1048 0.132 3.611 5.397 -0.2806 0.8991 0.1398 29POPC C22 1049 6.474 3.577 5.208 0.6885 0.0229 -0.1965 29POPC H2R 1050 6.451 3.679 5.172 0.3619 -0.0085 -0.0814 29POPC H2S 1051 6.393 3.502 5.195 0.1803 0.5504 -0.0748 29POPC C3 1052 6.344 3.416 5.615 -0.1229 0.1893 0.3863 29POPC HX 1053 6.236 3.442 5.618 0.0217 0.7833 0.5253 29POPC HY 1054 6.364 3.402 5.723 1.2001 -0.0681 0.1316 29POPC O31 1055 6.363 3.294 5.551 0.4176 0.2345 0.1507 29POPC C31 1056 0.003 3.244 5.538 0.7919 1.3023 0.2983 29POPC O32 1057 0.098 3.305 5.575 -0.5245 0.7906 -0.1399 29POPC C32 1058 0.001 3.100 5.471 0.6423 0.4581 -0.1105 29POPC H2X 1059 6.400 3.091 5.405 -1.8141 -1.4689 3.1665 29POPC H2Y 1060 6.475 3.026 5.553 0.1935 -1.5764 -1.9249 29POPC C23 1061 0.102 3.521 5.119 0.5614 -0.3550 0.3658 29POPC H3R 1062 0.128 3.419 5.154 -1.9164 -0.4430 2.1900 29POPC H3S 1063 0.191 3.587 5.126 0.5697 -0.0880 -1.6147 29POPC C24 1064 0.050 3.517 4.974 -0.3705 -0.1256 0.6524 29POPC H4R 1065 0.134 3.514 4.900 -0.1816 1.0522 0.7913 29POPC H4S 1066 6.484 3.613 4.957 -0.5075 -0.1161 1.1553 29POPC C25 1067 6.436 3.404 4.944 -0.2483 0.3837 0.1944 29POPC H5R 1068 6.339 3.418 4.997 0.0550 0.5777 0.7080 29POPC H5S 1069 6.487 3.308 4.967 -0.9362 0.1400 0.7422 29POPC C26 1070 6.411 3.404 4.796 -0.4848 -0.9008 0.4440 29POPC H6R 1071 0.011 3.346 4.762 -0.3436 -1.3090 1.4778 29POPC H6S 1072 6.397 3.494 4.732 -2.5266 -1.5772 -0.1150 29POPC C27 1073 6.283 3.317 4.762 0.4485 0.0747 0.3200 29POPC H7R 1074 6.189 3.369 4.790 0.6995 1.2514 -0.9577 29POPC H7S 1075 6.295 3.218 4.811 1.3080 0.3930 0.7774 29POPC C28 1076 6.284 3.285 4.611 -0.1788 -0.1592 -0.3567 29POPC H8R 1077 6.388 3.275 4.573 0.6236 2.5052 0.8814 29POPC H8S 1078 6.251 3.371 4.549 1.1002 0.2293 -0.5416 29POPC C29 1079 6.204 3.161 4.577 -0.0420 -0.8644 -1.3352 29POPC H91 1080 6.269 3.072 4.566 2.6379 0.4867 1.8749 29POPC C210 1081 6.077 3.155 4.548 -0.0301 -0.0883 0.0173 29POPC H101 1082 6.026 3.059 4.537 -1.3115 0.6355 -0.5391 29POPC C211 1083 5.984 3.276 4.538 0.0247 0.5411 -0.5380 29POPC H11R 1084 5.903 3.265 4.463 -0.3805 -0.7649 0.0599 29POPC H11S 1085 6.045 3.361 4.501 -0.6987 1.6424 0.7176 29POPC C212 1086 5.909 3.327 4.669 -0.0601 0.2026 0.1817 29POPC H12R 1087 5.845 3.405 4.623 0.1083 -0.5066 -1.3111 29POPC H12S 1088 5.975 3.373 4.745 0.0731 1.0951 -0.4627 29POPC C213 1089 5.837 3.212 4.735 0.0887 -0.1117 0.0119 29POPC H13R 1090 5.915 3.153 4.788 -1.0197 -0.9626 0.7305 29POPC H13S 1091 5.787 3.148 4.659 1.0435 1.6624 -2.2423 29POPC C214 1092 5.741 3.252 4.843 -0.2331 0.0463 1.1339 29POPC H14R 1093 5.796 3.283 4.934 -2.0012 1.4849 1.7657 29POPC H14S 1094 5.685 3.159 4.870 -0.3903 0.1362 1.1175 29POPC C215 1095 5.636 3.359 4.807 -0.2528 0.3103 -0.4062 29POPC H15R 1096 5.594 3.328 4.708 1.2930 0.6749 -1.2039 29POPC H15S 1097 5.690 3.456 4.802 0.4036 -0.0173 0.2475 29POPC C216 1098 5.513 3.356 4.907 -0.5412 0.2443 0.6385 29POPC H16R 1099 5.444 3.442 4.892 0.6458 1.0150 -0.5997 29POPC H16S 1100 5.557 3.366 5.009 1.0526 -2.4280 0.3045 29POPC C217 1101 5.420 3.224 4.895 0.3162 0.0972 0.3267 29POPC H17R 1102 5.355 3.217 4.984 -0.0614 -2.1345 -0.0528 29POPC H17S 1103 5.487 3.135 4.901 1.8780 1.0692 -1.6025 29POPC C218 1104 5.335 3.209 4.770 -0.7778 -0.2849 -0.2560 29POPC H18R 1105 5.260 3.291 4.764 0.1323 0.5558 -0.4360 29POPC H18S 1106 5.281 3.114 4.791 -1.5558 0.5764 1.9945 29POPC H18T 1107 5.388 3.198 4.673 -2.6947 2.3612 -1.7681 29POPC C33 1108 0.138 3.046 5.423 0.0812 -0.8897 0.2308 29POPC H3X 1109 0.129 2.937 5.404 -1.1776 -0.6234 -0.8368 29POPC H3Y 1110 0.217 3.055 5.500 -0.0550 2.5796 0.0943 29POPC C34 1111 0.195 3.119 5.300 -0.0274 0.4007 0.5317 29POPC H4X 1112 0.177 3.228 5.315 -0.2316 0.3324 0.7856 29POPC H4Y 1113 0.139 3.090 5.209 0.2705 0.4538 0.3326 29POPC C35 1114 0.350 3.097 5.283 -0.3618 -0.2753 0.3148 29POPC H5X 1115 0.375 2.995 5.245 2.2154 0.0066 1.0261 29POPC H5Y 1116 0.397 3.088 5.384 2.5516 -0.0608 -0.9137 29POPC C36 1117 0.408 3.208 5.200 0.1881 -0.7774 -0.4685 29POPC H6X 1118 0.519 3.199 5.206 0.3132 0.7414 -0.2851 29POPC H6Y 1119 0.377 3.308 5.235 -0.7070 -1.2208 0.0609 29POPC C37 1120 0.370 3.193 5.053 0.1671 -0.7273 -0.4615 29POPC H7X 1121 0.268 3.229 5.031 0.4875 0.9714 0.6148 29POPC H7Y 1122 0.373 3.084 5.030 2.3513 -0.8761 0.2253 29POPC C38 1123 0.455 3.279 4.959 0.7596 -0.0957 -0.4582 29POPC H8X 1124 0.563 3.253 4.964 0.8619 0.3920 -0.0560 29POPC H8Y 1125 0.444 3.386 4.985 -3.2607 -0.7050 1.0724 29POPC C39 1126 0.404 3.267 4.811 -0.0455 -0.5452 -0.1865 29POPC H9X 1127 0.299 3.303 4.817 0.1878 0.4034 -1.4491 29POPC H9Y 1128 0.408 3.158 4.786 -1.2794 -0.3439 -1.3738 29POPC C310 1129 0.495 3.341 4.718 0.4962 0.1690 -0.4732 29POPC H10X 1130 0.592 3.286 4.711 0.5504 -0.3368 2.8291 29POPC H10Y 1131 0.513 3.445 4.754 -0.0869 0.1523 -0.1303 29POPC C311 1132 0.425 3.352 4.581 -0.2246 -0.1558 0.1564 29POPC H11X 1133 0.335 3.416 4.593 0.8468 1.4527 -0.1254 29POPC H11Y 1134 0.395 3.251 4.547 1.1067 -0.4579 -0.1589 29POPC C312 1135 0.530 3.394 4.477 0.0069 -0.1713 -0.0177 29POPC H12X 1136 0.612 3.320 4.492 1.3570 1.0524 -1.0675 29POPC H12Y 1137 0.567 3.493 4.512 1.0559 -0.4946 -0.1861 29POPC C313 1138 0.489 3.411 4.331 0.3294 -0.0860 0.1623 29POPC H13X 1139 0.432 3.505 4.313 0.4845 0.1342 0.8070 29POPC H13Y 1140 0.432 3.322 4.298 -0.7477 1.1881 -1.6301 29POPC C314 1141 0.598 3.436 4.226 -0.4700 -0.7148 0.2454 29POPC H14X 1142 0.650 3.340 4.209 1.0390 -0.5731 3.3419 29POPC H14Y 1143 0.671 3.505 4.275 -0.6369 -0.0874 -0.3731 29POPC C315 1144 0.545 3.503 4.101 -1.1133 -0.0022 -0.4093 29POPC H15X 1145 0.637 3.490 4.039 -1.3476 1.1515 -1.0161 29POPC H15Y 1146 0.525 3.612 4.107 -1.5315 -0.1628 2.9466 29POPC C316 1147 0.434 3.426 4.034 -0.5246 -0.1106 -0.1465 29POPC H16X 1148 0.455 3.444 3.926 1.8258 1.4019 0.4848 29POPC H16Y 1149 0.332 3.457 4.063 -0.7974 -1.1608 0.0705 29POPC H16Z 1150 0.437 3.316 4.050 -0.8287 -0.0137 0.6165 30POPC N 1151 0.503 2.829 6.030 0.3700 0.0486 0.1564 30POPC C12 1152 0.579 2.795 5.905 0.1671 -0.0360 0.7694 30POPC H12A 1153 0.515 2.785 5.818 0.4819 -1.3453 0.6696 30POPC H12B 1154 0.631 2.703 5.926 -0.1887 0.1091 2.4415 30POPC C13 1155 0.435 2.706 6.089 -0.7011 -0.4176 -0.0014 30POPC H13A 1156 0.512 2.632 6.106 0.0442 0.0107 -1.3397 30POPC H13B 1157 0.395 2.724 6.187 -1.7316 -1.1227 -0.2665 30POPC H13C 1158 0.365 2.672 6.013 1.0461 0.5791 -2.1887 30POPC C14 1159 0.586 2.893 6.143 -0.4160 1.0757 0.0975 30POPC H14A 1160 0.513 2.930 6.212 0.3825 0.1160 1.4997 30POPC H14B 1161 0.641 2.818 6.199 -0.5191 0.2709 -0.8413 30POPC H14C 1162 0.658 2.969 6.113 2.2209 -0.8433 1.1547 30POPC C15 1163 0.398 2.920 5.986 0.0057 -0.5151 -0.5594 30POPC H15A 1164 0.339 2.939 6.075 0.0338 -2.0526 -0.1794 30POPC H15B 1165 0.338 2.879 5.907 -0.4091 0.9612 -1.0381 30POPC H15C 1166 0.432 3.018 5.957 0.0100 0.0171 1.1138 30POPC C11 1167 0.682 2.900 5.855 0.0525 -0.3025 0.1453 30POPC H11A 1168 0.646 3.003 5.836 -1.4053 -0.6896 0.6867 30POPC H11B 1169 0.702 2.869 5.750 1.3051 0.0465 0.2542 30POPC P 1170 0.932 2.844 5.905 0.2299 0.1047 0.0678 30POPC O13 1171 0.927 2.697 5.893 -0.3254 0.1561 0.1171 30POPC O14 1172 1.030 2.890 6.003 0.4613 0.2210 -0.2528 30POPC O12 1173 0.793 2.902 5.940 -0.6493 -0.6949 0.0913 30POPC O11 1174 0.965 2.924 5.773 0.4492 0.7640 0.4944 30POPC C1 1175 1.106 2.940 5.745 -0.7537 -0.0426 0.4565 30POPC HA 1176 1.124 2.873 5.659 -3.1831 0.5469 -0.5746 30POPC HB 1177 1.178 2.903 5.821 -0.9363 0.0445 0.6743 30POPC C2 1178 1.153 3.088 5.703 -0.2997 0.3077 -0.0160 30POPC HS 1179 1.142 3.158 5.789 1.5568 0.3445 0.2322 30POPC O21 1180 1.085 3.123 5.587 -0.8186 0.2582 0.2189 30POPC C21 1181 1.099 3.246 5.539 -0.2735 0.0425 0.7150 30POPC O22 1182 1.144 3.343 5.599 -0.0555 -0.1187 0.0319 30POPC C22 1183 1.059 3.244 5.389 -0.1159 -0.0120 -1.0386 30POPC H2R 1184 0.964 3.188 5.375 0.9254 -2.6147 1.3899 30POPC H2S 1185 1.135 3.189 5.330 1.9359 1.3938 0.1871 30POPC C3 1186 1.309 3.094 5.669 0.0094 0.3164 0.0601 30POPC HX 1187 1.357 3.040 5.754 -0.4377 -0.3846 -0.1285 30POPC HY 1188 1.340 3.200 5.673 1.7252 0.0596 -3.2731 30POPC O31 1189 1.351 3.022 5.555 0.5669 -0.2659 0.0528 30POPC C31 1190 1.441 3.068 5.470 -0.6243 -0.1933 0.3608 30POPC O32 1191 1.521 3.159 5.488 -0.5258 0.3663 -0.4099 30POPC C32 1192 1.439 2.971 5.350 0.3190 -0.2213 0.2144 30POPC H2X 1193 1.444 2.867 5.390 -0.5954 0.2991 1.7793 30POPC H2Y 1194 1.523 3.003 5.285 0.5028 0.6549 0.8717 30POPC C23 1195 1.021 3.394 5.343 0.5285 -0.2514 -0.3183 30POPC H3R 1196 1.092 3.460 5.397 0.5225 -1.1206 0.7817 30POPC H3S 1197 0.927 3.413 5.399 0.5589 -3.9129 1.2521 30POPC C24 1198 1.025 3.423 5.188 -0.0050 -0.3103 -0.2254 30POPC H4R 1199 1.112 3.366 5.149 1.6486 1.2249 1.1262 30POPC H4S 1200 1.045 3.531 5.173 -1.3591 0.4064 2.5126 30POPC C25 1201 0.889 3.388 5.119 -0.5600 0.1345 0.4977 30POPC H5R 1202 0.822 3.476 5.124 -1.5867 -0.6824 1.8190 30POPC H5S 1203 0.846 3.307 5.182 0.9216 -1.3962 -0.3732 30POPC C26 1204 0.910 3.329 4.979 0.0756 -0.2637 0.7266 30POPC H6R 1205 0.825 3.259 4.966 -0.6530 0.3843 1.7926 30POPC H6S 1206 1.003 3.269 4.972 0.6438 0.7233 -0.3952 30POPC C27 1207 0.911 3.433 4.870 -0.1874 0.2397 0.4594 30POPC H7R 1208 1.000 3.498 4.876 -0.0323 0.0842 -0.0733 30POPC H7S 1209 0.817 3.486 4.896 -0.3531 -0.9670 2.5093 30POPC C28 1210 0.902 3.362 4.733 0.1160 0.0327 0.2487 30POPC H8R 1211 0.839 3.272 4.750 1.3111 -0.5563 1.7825 30POPC H8S 1212 1.002 3.313 4.732 0.2978 0.2729 2.3790 30POPC C29 1213 0.879 3.457 4.615 0.3432 -0.1865 -0.4250 30POPC H91 1214 0.816 3.543 4.641 1.2503 0.0810 1.0184 30POPC C210 1215 0.931 3.435 4.495 -0.5363 -0.8749 0.4552 30POPC H101 1216 0.927 3.518 4.423 1.1492 -1.1919 -0.0254 30POPC C211 1217 1.018 3.322 4.446 -0.3019 0.6125 -0.3306 30POPC H11R 1218 0.999 3.232 4.508 -0.2027 0.1409 -0.9741 30POPC H11S 1219 1.125 3.353 4.448 0.3656 -1.4830 -1.3376 30POPC C212 1220 0.986 3.278 4.306 0.1169 -0.5563 0.0612 30POPC H12R 1221 0.880 3.248 4.314 -0.2015 0.7822 1.2793 30POPC H12S 1222 1.053 3.190 4.292 0.2762 -0.2692 -1.1685 30POPC C213 1223 1.024 3.370 4.189 -0.4500 -0.4117 0.2313 30POPC H13R 1224 1.121 3.418 4.215 -0.2460 0.4584 -1.9216 30POPC H13S 1225 0.945 3.448 4.190 -0.6214 -0.5700 -0.4992 30POPC C214 1226 1.025 3.307 4.047 0.1415 0.7931 -0.1762 30POPC H14R 1227 1.115 3.244 4.033 2.0973 3.7780 -2.5465 30POPC H14S 1228 1.024 3.390 3.972 -1.6425 0.9994 0.0210 30POPC C215 1229 0.902 3.224 4.016 0.0524 -0.2141 -0.3755 30POPC H15R 1230 0.816 3.294 4.019 -1.0317 -1.4568 3.9866 30POPC H15S 1231 0.878 3.148 4.094 -0.2509 0.9275 0.6658 30POPC C216 1232 0.925 3.161 3.871 -0.4660 -0.2543 -0.1885 30POPC H16R 1233 1.015 3.098 3.856 -1.0085 -0.8406 -1.1278 30POPC H16S 1234 0.944 3.250 3.807 -1.2990 0.1469 0.1108 30POPC C217 1235 0.797 3.087 3.822 -0.1779 0.3804 0.1982 30POPC H17R 1236 0.718 3.162 3.843 1.1713 3.3739 -4.0589 30POPC H17S 1237 0.781 2.996 3.884 1.1243 1.0668 1.5950 30POPC C218 1238 0.802 3.036 3.678 -0.1992 -0.3254 -0.3679 30POPC H18R 1239 0.889 2.969 3.663 1.1251 0.6022 2.5296 30POPC H18S 1240 0.809 3.122 3.607 1.7288 0.5662 0.8091 30POPC H18T 1241 0.708 2.988 3.645 -1.2709 0.8301 0.8937 30POPC C33 1242 1.307 2.985 5.266 0.0564 -0.2414 0.1664 30POPC H3X 1243 1.307 3.095 5.252 1.3613 -0.5019 -2.3106 30POPC H3Y 1244 1.216 2.976 5.330 0.8154 0.3031 1.3584 30POPC C34 1245 1.303 2.922 5.133 -0.3835 -0.2270 0.1397 30POPC H4X 1246 1.298 2.812 5.143 2.4442 -0.4160 0.1624 30POPC H4Y 1247 1.404 2.932 5.089 0.5750 -0.6275 2.1609 30POPC C35 1248 1.207 2.996 5.039 -0.2023 0.3385 -0.4373 30POPC H5X 1249 1.230 3.105 5.042 -1.8517 0.6906 0.8472 30POPC H5Y 1250 1.104 2.991 5.081 -1.0071 0.0879 -2.3711 30POPC C36 1251 1.217 2.946 4.895 -0.5316 0.3342 0.4085 30POPC H6X 1252 1.166 2.848 4.883 -0.1809 0.2441 -0.3467 30POPC H6Y 1253 1.325 2.930 4.876 -0.7732 1.2803 -2.1044 30POPC C37 1254 1.172 3.051 4.796 -0.0027 -0.5603 0.4704 30POPC H7X 1255 1.210 3.155 4.808 2.2202 -1.4581 1.8347 30POPC H7Y 1256 1.062 3.063 4.795 0.0429 -0.1525 -0.6546 30POPC C38 1257 1.217 3.027 4.646 -0.8486 -0.4401 0.1318 30POPC H8X 1258 1.327 3.015 4.642 -0.4861 2.5565 -1.6956 30POPC H8Y 1259 1.203 3.119 4.585 0.2781 -0.6909 -0.5282 30POPC C39 1260 1.145 2.914 4.575 0.8550 -0.2652 0.4800 30POPC H9X 1261 1.053 2.963 4.537 2.7846 2.2154 -1.3660 30POPC H9Y 1262 1.130 2.825 4.639 -0.4596 0.9588 1.9548 30POPC C310 1263 1.211 2.867 4.443 0.0895 0.0489 -0.1273 30POPC H10X 1264 1.168 2.771 4.408 -0.7611 -0.2130 1.5184 30POPC H10Y 1265 1.319 2.849 4.461 -0.2400 0.3362 2.5645 30POPC C311 1266 1.199 2.960 4.316 -0.2421 -0.0474 0.1877 30POPC H11X 1267 1.237 3.062 4.334 1.9123 -0.5646 -1.0479 30POPC H11Y 1268 1.092 2.984 4.296 -0.3026 0.8999 1.5025 30POPC C312 1269 1.260 2.910 4.187 0.2726 -0.4956 -0.0215 30POPC H12X 1270 1.365 2.876 4.202 -0.2786 -2.1032 0.3858 30POPC H12Y 1271 1.249 2.986 4.107 0.6571 -1.3179 -0.8827 30POPC C313 1272 1.195 2.780 4.138 0.4218 0.0122 0.0869 30POPC H13X 1273 1.089 2.806 4.116 0.4649 -0.2297 -0.4118 30POPC H13Y 1274 1.193 2.705 4.220 1.5852 2.5076 2.5522 30POPC C314 1275 1.271 2.708 4.020 1.3318 1.0132 0.1984 30POPC H14X 1276 1.206 2.621 3.996 -0.0667 2.0810 -0.0574 30POPC H14Y 1277 1.373 2.680 4.055 2.2552 2.1149 -1.4840 30POPC C315 1278 1.277 2.776 3.880 0.1976 0.1115 0.0495 30POPC H15X 1279 1.346 2.715 3.818 -0.0433 -1.5604 1.3357 30POPC H15Y 1280 1.315 2.879 3.897 -1.5779 0.5398 1.8957 30POPC C316 1281 1.152 2.797 3.793 0.5930 0.2573 0.5338 30POPC H16X 1282 1.171 2.861 3.704 0.9174 -0.7960 -0.1716 30POPC H16Y 1283 1.067 2.838 3.852 -1.3938 -0.3018 -1.7396 30POPC H16Z 1284 1.125 2.697 3.751 -0.4550 0.5633 0.4443 31POPC N 1285 4.823 2.480 6.251 0.4529 0.2246 0.0223 31POPC C12 1286 4.807 2.330 6.211 -0.1108 0.3694 0.5618 31POPC H12A 1287 4.721 2.289 6.261 0.3728 -0.6773 0.5673 31POPC H12B 1288 4.890 2.272 6.248 -1.0251 -1.0497 0.4716 31POPC C13 1289 4.706 2.567 6.214 0.8190 -0.6299 -0.1592 31POPC H13A 1290 4.625 2.560 6.285 1.9899 0.6083 1.3558 31POPC H13B 1291 4.741 2.669 6.210 1.2883 -0.7939 -0.2691 31POPC H13C 1292 4.659 2.535 6.122 3.5898 0.1054 -1.9185 31POPC C14 1293 4.856 2.494 6.393 0.7193 -0.3910 -0.0181 31POPC H14A 1294 4.949 2.439 6.402 0.9543 -0.6989 -3.2192 31POPC H14B 1295 4.862 2.597 6.424 2.3990 0.0656 -1.6994 31POPC H14C 1296 4.779 2.456 6.459 -0.4083 2.4555 0.4172 31POPC C15 1297 4.942 2.533 6.178 0.0855 0.5872 0.9688 31POPC H15A 1298 4.892 2.553 6.085 0.6473 -2.9040 -0.2190 31POPC H15B 1299 5.013 2.454 6.157 -0.2648 0.5661 -0.1807 31POPC H15C 1300 4.991 2.620 6.220 3.1475 -0.7691 0.5026 31POPC C11 1301 4.780 2.300 6.063 -0.4590 0.7425 -0.0496 31POPC H11A 1302 4.704 2.364 6.012 0.3401 1.3286 -0.5458 31POPC H11B 1303 4.752 2.193 6.068 -1.7369 1.0947 0.7484 31POPC P 1304 5.026 2.222 6.035 -0.0988 0.0768 -0.5025 31POPC O13 1305 4.967 2.090 6.059 -0.6664 0.1094 0.2506 31POPC O14 1306 5.101 2.276 6.152 -0.1995 -0.2217 0.0528 31POPC O12 1307 4.908 2.312 5.993 0.3282 0.0371 0.3699 31POPC O11 1308 5.123 2.200 5.916 -0.2018 -0.9746 0.2199 31POPC C1 1309 5.193 2.304 5.842 -0.8341 -0.1720 -0.5628 31POPC HA 1310 5.302 2.287 5.855 -0.5107 1.0472 -1.4693 31POPC HB 1311 5.167 2.406 5.876 -0.5876 -0.8948 1.9548 31POPC C2 1312 5.171 2.309 5.681 -0.5439 0.1736 -0.0852 31POPC HS 1313 5.068 2.348 5.674 -0.5706 0.1835 0.2914 31POPC O21 1314 5.180 2.186 5.620 0.1943 -0.4155 0.4015 31POPC C21 1315 5.101 2.157 5.513 0.1096 -0.5850 -0.0135 31POPC O22 1316 5.002 2.223 5.477 -0.8264 -0.4944 -0.0690 31POPC C22 1317 5.161 2.026 5.456 -0.3470 0.0097 -0.0945 31POPC H2R 1318 5.113 1.936 5.501 -1.2849 1.3191 1.6097 31POPC H2S 1319 5.271 2.027 5.473 -0.1694 0.4761 -1.1588 31POPC C3 1320 5.260 2.413 5.614 -0.0222 -0.5907 -0.4894 31POPC HX 1321 5.363 2.380 5.634 -0.4638 -1.8034 -0.1592 31POPC HY 1322 5.233 2.505 5.672 0.7786 0.7444 -2.1390 31POPC O31 1323 5.237 2.428 5.471 -0.0408 -0.7354 0.6111 31POPC C31 1324 5.137 2.507 5.440 -0.1341 -0.8614 0.4380 31POPC O32 1325 5.069 2.565 5.521 0.2163 -0.1171 -0.0963 31POPC C32 1326 5.116 2.505 5.291 -0.0172 -0.4894 1.1341 31POPC H2X 1327 5.053 2.420 5.259 -0.5085 1.2053 -2.9983 31POPC H2Y 1328 5.218 2.491 5.250 0.2094 3.1580 0.0357 31POPC C23 1329 5.135 1.988 5.305 0.4306 -0.2012 -0.0766 31POPC H3R 1330 5.168 2.073 5.242 -3.6092 1.2194 -0.5524 31POPC H3S 1331 5.026 1.969 5.295 1.0327 -4.3634 -0.6820 31POPC C24 1332 5.216 1.866 5.264 -0.2283 0.0172 -0.6449 31POPC H4R 1333 5.192 1.778 5.328 -3.5919 0.8372 -0.5895 31POPC H4S 1334 5.324 1.883 5.284 -0.4818 1.4162 -0.4004 31POPC C25 1335 5.192 1.832 5.122 -0.0108 0.3565 -0.4463 31POPC H5R 1336 5.268 1.753 5.104 -0.5096 -0.0797 -0.6908 31POPC H5S 1337 5.222 1.915 5.055 0.9387 0.0875 -0.3734 31POPC C26 1338 5.061 1.769 5.078 -0.6478 0.1772 0.0318 31POPC H6R 1339 4.979 1.842 5.098 -1.8697 -1.6643 2.1330 31POPC H6S 1340 5.043 1.679 5.141 0.1229 0.2307 0.3411 31POPC C27 1341 5.074 1.717 4.936 0.1323 -0.5127 0.4880 31POPC H7R 1342 5.159 1.645 4.933 1.0027 0.4422 1.2533 31POPC H7S 1343 5.087 1.795 4.858 -0.6772 -2.0900 -1.2850 31POPC C28 1344 4.943 1.650 4.876 0.6261 -0.1321 -0.2714 31POPC H8R 1345 4.968 1.629 4.770 0.9009 -1.6371 0.0801 31POPC H8S 1346 4.863 1.727 4.872 0.4323 -0.2757 0.6626 31POPC C29 1347 4.901 1.520 4.950 -0.3756 0.0037 0.1643 31POPC H91 1348 4.867 1.516 5.054 -0.3677 1.8588 0.2653 31POPC C210 1349 4.896 1.404 4.884 1.2091 -0.4222 -0.1256 31POPC H101 1350 4.846 1.320 4.935 -1.0556 1.8397 1.6724 31POPC C211 1351 4.932 1.382 4.741 0.1748 0.7294 0.1772 31POPC H11R 1352 4.981 1.283 4.729 -2.6521 -0.7102 -0.3029 31POPC H11S 1353 4.998 1.458 4.694 0.8389 0.0603 0.0104 31POPC C212 1354 4.803 1.369 4.661 0.0185 -0.0851 0.3822 31POPC H12R 1355 4.753 1.468 4.668 -0.9990 -0.6914 2.7583 31POPC H12S 1356 4.733 1.290 4.695 -0.7866 -0.6427 -2.3030 31POPC C213 1357 4.834 1.348 4.516 0.1438 0.0822 -0.1188 31POPC H13R 1358 4.903 1.434 4.502 -0.8500 1.0359 0.6184 31POPC H13S 1359 4.742 1.356 4.454 0.2840 -0.7555 -0.4480 31POPC C214 1360 4.905 1.212 4.472 -0.6311 0.1162 -0.6441 31POPC H14R 1361 4.827 1.133 4.476 -0.8041 0.2604 -1.0651 31POPC H14S 1362 4.992 1.199 4.538 0.1082 1.1244 -1.3849 31POPC C215 1363 4.964 1.225 4.325 -0.2724 0.3896 0.0766 31POPC H15R 1364 5.019 1.322 4.325 -0.5307 0.5453 0.6882 31POPC H15S 1365 4.884 1.245 4.251 -1.3423 0.8654 1.3079 31POPC C216 1366 5.039 1.097 4.278 0.6696 -0.6064 -0.1490 31POPC H16R 1367 4.970 1.010 4.285 0.5619 -0.4768 0.4524 31POPC H16S 1368 5.122 1.074 4.347 -0.9108 -2.6721 1.1883 31POPC C217 1369 5.080 1.111 4.135 0.0807 -0.1742 -0.6120 31POPC H17R 1370 5.159 1.190 4.130 -0.0390 0.1477 1.6135 31POPC H17S 1371 4.993 1.158 4.083 -0.2942 -2.2088 -1.9135 31POPC C218 1372 5.132 0.983 4.074 0.0742 -0.4084 -0.1627 31POPC H18R 1373 5.173 1.006 3.974 -1.8176 -0.8404 -1.0710 31POPC H18S 1374 5.050 0.910 4.054 -0.0812 -0.3323 0.1918 31POPC H18T 1375 5.220 0.943 4.129 -0.6108 -0.8993 0.6099 31POPC C33 1376 5.049 2.632 5.231 -0.2398 -0.1797 -0.1386 31POPC H3X 1377 5.110 2.722 5.252 0.8507 -1.4737 2.8389 31POPC H3Y 1378 4.947 2.648 5.272 0.0775 1.6836 -0.0270 31POPC C34 1379 5.043 2.626 5.074 0.9841 0.6036 0.3901 31POPC H4X 1380 4.951 2.687 5.055 0.3763 0.1545 1.7920 31POPC H4Y 1381 5.013 2.522 5.052 -0.1636 0.8893 0.5287 31POPC C35 1382 5.152 2.690 4.994 -0.7988 0.7970 -0.9117 31POPC H5X 1383 5.245 2.636 5.021 -0.4937 2.6800 2.3633 31POPC H5Y 1384 5.161 2.794 5.032 -2.1171 1.1681 -1.5622 31POPC C36 1385 5.137 2.690 4.844 -0.1481 0.3192 0.4330 31POPC H6X 1386 5.089 2.779 4.798 -1.4656 -1.2227 -1.3291 31POPC H6Y 1387 5.084 2.595 4.820 0.2329 -0.2256 1.6232 31POPC C37 1388 5.273 2.664 4.776 -0.4722 0.0402 0.5515 31POPC H7X 1389 5.309 2.565 4.810 1.8395 1.2390 1.7869 31POPC H7Y 1390 5.339 2.743 4.817 0.8411 0.1236 -1.5868 31POPC C38 1391 5.269 2.678 4.626 0.0981 0.4067 0.3913 31POPC H8X 1392 5.196 2.621 4.565 0.0493 2.6224 -1.7340 31POPC H8Y 1393 5.364 2.639 4.583 0.9378 0.4255 2.1383 31POPC C39 1394 5.267 2.826 4.579 -1.0174 -0.7829 0.0050 31POPC H9X 1395 5.355 2.871 4.630 -0.8823 0.3914 -1.2113 31POPC H9Y 1396 5.171 2.860 4.622 -0.6609 1.2300 -0.6798 31POPC C310 1397 5.268 2.849 4.429 0.2478 0.1995 -0.0221 31POPC H10X 1398 5.208 2.936 4.394 -2.3949 -1.2085 0.7889 31POPC H10Y 1399 5.222 2.765 4.373 -0.7015 1.8749 -1.8564 31POPC C311 1400 5.413 2.881 4.375 -0.3152 0.0628 0.2461 31POPC H11X 1401 5.492 2.807 4.395 -1.1477 -0.7043 0.7903 31POPC H11Y 1402 5.439 2.978 4.422 1.1238 -0.3428 0.3335 31POPC C312 1403 5.411 2.903 4.224 0.1611 0.0563 0.4032 31POPC H12X 1404 5.510 2.920 4.178 -0.3759 -0.0767 -0.8458 31POPC H12Y 1405 5.350 2.994 4.210 0.3857 0.5000 2.0328 31POPC C313 1406 5.352 2.781 4.147 -0.7332 -0.1777 0.2376 31POPC H13X 1407 5.342 2.786 4.036 -0.2841 -0.3937 0.1860 31POPC H13Y 1408 5.246 2.770 4.180 0.0998 -2.2113 2.6022 31POPC C314 1409 5.414 2.647 4.185 -0.8617 0.3033 0.2815 31POPC H14X 1410 5.367 2.561 4.132 -0.3680 -1.4280 2.5269 31POPC H14Y 1411 5.398 2.619 4.291 0.9715 0.0639 0.5329 31POPC C315 1412 5.564 2.620 4.155 0.1204 -0.1381 -0.7183 31POPC H15X 1413 5.616 2.673 4.238 -1.7754 -1.2762 1.3104 31POPC H15Y 1414 5.601 2.682 4.071 0.6613 1.1546 0.4340 31POPC C316 1415 5.608 2.473 4.166 0.2693 0.4580 0.4987 31POPC H16X 1416 5.581 2.415 4.075 -0.9108 1.1680 0.3893 31POPC H16Y 1417 5.548 2.426 4.248 0.8034 -0.7432 0.2341 31POPC H16Z 1418 5.716 2.461 4.190 -0.4477 -1.0940 3.4807 32POPC N 1419 3.812 3.750 6.121 0.2485 0.1455 -0.2081 32POPC C12 1420 3.858 3.630 6.045 -0.1707 -0.1132 0.5867 32POPC H12A 1421 3.928 3.572 6.103 1.5427 0.5693 -0.7244 32POPC H12B 1422 3.913 3.662 5.958 -0.1205 -0.4229 0.5025 32POPC C13 1423 3.777 3.863 6.034 0.5007 -0.0531 0.3645 32POPC H13A 1424 3.707 3.828 5.959 0.9532 -0.7396 0.2445 32POPC H13B 1425 3.715 3.935 6.084 0.8427 0.5568 -0.0683 32POPC H13C 1426 3.861 3.902 5.978 -0.0804 2.4450 1.1152 32POPC C14 1427 3.694 3.718 6.210 0.1843 -0.2657 0.3743 32POPC H14A 1428 3.709 3.626 6.266 1.0427 -1.0765 -1.1231 32POPC H14B 1429 3.664 3.792 6.283 -1.3833 0.1982 -0.6748 32POPC H14C 1430 3.604 3.707 6.151 0.2598 1.1366 -0.0231 32POPC C15 1431 3.933 3.809 6.202 -0.6480 0.3807 0.9155 32POPC H15A 1432 4.016 3.829 6.136 -0.5934 -0.1267 0.8292 32POPC H15B 1433 3.957 3.731 6.272 -1.0443 -0.8411 -0.2700 32POPC H15C 1434 3.902 3.905 6.242 0.0085 1.0509 -0.1201 32POPC C11 1435 3.736 3.545 5.984 -0.6177 0.5833 -1.2586 32POPC H11A 1436 3.664 3.501 6.056 0.8499 -1.1073 -0.7512 32POPC H11B 1437 3.776 3.453 5.935 1.8424 0.7942 0.2436 32POPC P 1438 3.684 3.651 5.744 -0.3153 0.0083 -0.1645 32POPC O13 1439 3.643 3.794 5.713 0.0810 -0.4530 0.3224 32POPC O14 1440 3.611 3.552 5.663 0.0495 0.3780 -0.8393 32POPC O12 1441 3.661 3.625 5.902 -0.3874 0.0976 -0.1161 32POPC O11 1442 3.836 3.633 5.729 0.1662 -0.3964 0.2395 32POPC C1 1443 3.913 3.741 5.670 -0.1592 -0.3593 -0.1727 32POPC HA 1444 4.019 3.709 5.670 0.7363 2.2378 -1.8415 32POPC HB 1445 3.900 3.830 5.735 -0.0581 -0.3744 -0.1311 32POPC C2 1446 3.889 3.783 5.524 0.0800 -0.6699 1.0149 32POPC HS 1447 3.787 3.826 5.534 -0.2272 -0.9929 -0.4269 32POPC O21 1448 3.883 3.663 5.443 0.3109 1.0678 0.0010 32POPC C21 1449 3.799 3.667 5.343 0.2429 -0.1095 -0.4471 32POPC O22 1450 3.727 3.765 5.316 -0.1731 -0.3173 -0.2948 32POPC C22 1451 3.808 3.540 5.256 -0.8964 0.1925 -0.4783 32POPC H2R 1452 3.712 3.486 5.242 -1.1965 0.2288 1.1972 32POPC H2S 1453 3.872 3.476 5.321 -1.8611 1.3705 1.7479 32POPC C3 1454 3.989 3.889 5.476 -0.0841 0.1185 0.0731 32POPC HX 1455 4.089 3.848 5.501 -0.3629 -2.2905 -2.3488 32POPC HY 1456 3.973 3.981 5.537 0.6557 0.1523 0.2305 32POPC O31 1457 3.978 3.909 5.331 -0.7266 0.1499 0.2530 32POPC C31 1458 3.900 4.009 5.294 0.2757 -0.2330 0.7547 32POPC O32 1459 3.835 4.079 5.369 -0.7647 -0.4012 1.2302 32POPC C32 1460 3.904 4.028 5.142 -0.5426 -0.0071 -0.9324 32POPC H2X 1461 3.908 4.138 5.123 1.2778 0.2056 0.3724 32POPC H2Y 1462 3.811 3.983 5.102 1.0092 -2.0404 -2.5168 32POPC C23 1463 3.890 3.557 5.124 0.4981 0.2448 0.4132 32POPC H3R 1464 3.923 3.456 5.091 -1.3441 0.1073 -1.1794 32POPC H3S 1465 3.981 3.615 5.148 1.7464 -1.3842 -0.1441 32POPC C24 1466 3.804 3.616 5.016 0.3022 -0.0848 0.3150 32POPC H4R 1467 3.769 3.716 5.049 1.1394 -0.1361 1.3981 32POPC H4S 1468 3.705 3.566 5.005 -0.9885 2.1688 0.8233 32POPC C25 1469 3.862 3.619 4.879 -0.2726 -0.4223 -0.2259 32POPC H5R 1470 3.902 3.519 4.850 0.5289 -0.3668 0.6368 32POPC H5S 1471 3.945 3.693 4.882 -0.2009 -0.3911 -1.9239 32POPC C26 1472 3.759 3.664 4.770 0.4641 0.0726 0.8889 32POPC H6R 1473 3.695 3.734 4.827 1.4944 -0.8120 3.2781 32POPC H6S 1474 3.694 3.578 4.743 1.0871 -0.1433 -0.0197 32POPC C27 1475 3.800 3.728 4.638 -0.7568 0.2862 -0.4796 32POPC H7R 1476 3.836 3.828 4.669 -0.9448 0.1722 0.1282 32POPC H7S 1477 3.707 3.745 4.579 -0.6121 0.2516 -0.7198 32POPC C28 1478 3.903 3.640 4.554 0.8224 -0.3355 -0.5722 32POPC H8R 1479 3.851 3.544 4.530 -1.7258 0.4456 1.3250 32POPC H8S 1480 3.976 3.608 4.632 -0.1159 0.6887 0.7524 32POPC C29 1481 3.969 3.700 4.436 0.0272 -0.1833 -0.3306 32POPC H91 1482 4.015 3.797 4.456 0.4799 -0.5176 0.2769 32POPC C210 1483 3.970 3.654 4.307 0.4497 -0.0476 -0.4152 32POPC H101 1484 4.018 3.714 4.227 0.7340 -1.0393 -1.0043 32POPC C211 1485 3.908 3.528 4.265 0.1921 0.8558 0.2877 32POPC H11R 1486 3.866 3.529 4.163 -2.4192 0.4406 1.2704 32POPC H11S 1487 3.827 3.492 4.332 0.0377 2.6163 1.0980 32POPC C212 1488 4.013 3.410 4.257 0.5663 0.3041 0.3437 32POPC H12R 1489 3.961 3.312 4.260 1.4006 -0.1504 0.3398 32POPC H12S 1490 4.074 3.413 4.350 0.6311 1.2304 0.2805 32POPC C213 1491 4.095 3.415 4.128 -0.3189 1.1160 0.2599 32POPC H13R 1492 4.162 3.503 4.121 -0.7837 1.8085 3.2516 32POPC H13S 1493 4.030 3.418 4.038 0.0967 -0.2973 -0.1083 32POPC C214 1494 4.191 3.290 4.113 -0.2281 -0.1597 0.2181 32POPC H14R 1495 4.255 3.289 4.204 -0.7184 0.7891 0.5791 32POPC H14S 1496 4.268 3.301 4.034 -0.0250 1.0933 0.5714 32POPC C215 1497 4.115 3.167 4.069 -0.2034 -0.4244 0.6771 32POPC H15R 1498 4.087 3.182 3.963 -0.3433 3.0666 1.1030 32POPC H15S 1499 4.020 3.158 4.126 0.8376 0.2208 2.6349 32POPC C216 1500 4.205 3.044 4.077 0.0836 0.5840 0.3306 32POPC H16R 1501 4.242 3.025 4.180 2.1746 0.3019 -0.4316 32POPC H16S 1502 4.301 3.060 4.023 -0.3132 1.9631 -0.0138 32POPC C217 1503 4.137 2.912 4.020 -0.4449 -0.4573 0.0810 32POPC H17R 1504 4.128 2.937 3.912 -1.6130 -0.5612 0.1398 32POPC H17S 1505 4.036 2.906 4.066 0.0370 1.2558 1.4481 32POPC C218 1506 4.215 2.779 4.028 -0.0079 0.4615 -0.1690 32POPC H18R 1507 4.183 2.691 3.967 -0.2347 -0.2699 0.9790 32POPC H18S 1508 4.227 2.738 4.131 0.2223 2.2974 0.5590 32POPC H18T 1509 4.315 2.814 3.995 -0.0660 1.8076 1.0025 32POPC C33 1510 4.027 3.952 5.079 0.2348 -0.6985 0.5580 32POPC H3X 1511 4.018 3.841 5.084 1.8344 -0.8612 0.2394 32POPC H3Y 1512 4.116 3.979 5.139 0.2305 -1.5880 0.9736 32POPC C34 1513 4.037 3.985 4.933 -0.2541 0.1150 0.0520 32POPC H4X 1514 4.063 4.093 4.927 -1.3812 0.5853 2.5499 32POPC H4Y 1515 3.950 3.962 4.867 0.2542 1.4753 -1.1457 32POPC C35 1516 4.149 3.904 4.862 -0.4083 -0.0510 -0.4569 32POPC H5X 1517 4.117 3.798 4.872 0.4885 -0.4216 -1.3736 32POPC H5Y 1518 4.240 3.905 4.925 0.4835 -0.7153 -1.6941 32POPC C36 1519 4.189 3.944 4.727 0.4404 0.3917 0.0742 32POPC H6X 1520 4.244 4.041 4.722 2.6755 -0.7987 0.3744 32POPC H6Y 1521 4.091 3.955 4.676 1.7259 0.1355 -2.6002 32POPC C37 1522 4.275 3.835 4.652 0.8598 0.3019 0.1633 32POPC H7X 1523 4.219 3.741 4.671 1.5977 -0.0507 0.6082 32POPC H7Y 1524 4.370 3.826 4.707 0.1724 0.5919 1.4388 32POPC C38 1525 4.306 3.873 4.503 -0.2353 0.0170 -0.4051 32POPC H8X 1526 4.351 3.975 4.510 3.0308 -1.4138 3.0261 32POPC H8Y 1527 4.213 3.875 4.443 -0.1427 -0.7840 -0.5945 32POPC C39 1528 4.399 3.767 4.444 0.3285 0.4997 0.0512 32POPC H9X 1529 4.363 3.678 4.500 -2.5025 2.1218 1.0181 32POPC H9Y 1530 4.508 3.774 4.466 0.5920 -0.2383 -0.9681 32POPC C310 1531 4.396 3.758 4.286 -0.3876 0.4142 0.0452 32POPC H10X 1532 4.435 3.859 4.261 0.0200 0.2573 0.0218 32POPC H10Y 1533 4.296 3.754 4.240 0.6240 -0.3832 -2.2354 32POPC C311 1534 4.477 3.641 4.240 0.1858 0.8804 -0.1790 32POPC H11X 1535 4.425 3.546 4.263 0.2412 0.8237 -0.2834 32POPC H11Y 1536 4.569 3.620 4.299 0.8059 0.5211 -1.2427 32POPC C312 1537 4.502 3.647 4.092 -0.3645 0.2528 0.1293 32POPC H12X 1538 4.525 3.753 4.066 -1.1651 0.3441 -0.2240 32POPC H12Y 1539 4.416 3.615 4.029 1.1282 -0.8310 -1.4618 32POPC C313 1540 4.637 3.579 4.043 0.2173 0.4426 -0.5741 32POPC H13X 1541 4.617 3.476 4.078 -2.3408 0.8224 -0.7336 32POPC H13Y 1542 4.728 3.626 4.086 -0.0046 1.7139 -1.4098 32POPC C314 1543 4.659 3.593 3.892 0.5047 -0.5590 -0.1353 32POPC H14X 1544 4.675 3.702 3.877 -0.2981 -0.4165 0.0296 32POPC H14Y 1545 4.576 3.560 3.826 -0.5793 0.9873 0.4060 32POPC C315 1546 4.786 3.520 3.830 0.0897 0.6379 0.0108 32POPC H15X 1547 4.877 3.552 3.885 3.1981 -3.2345 -2.2963 32POPC H15Y 1548 4.793 3.558 3.726 -1.3721 0.8060 -0.0428 32POPC C316 1549 4.772 3.364 3.833 -0.3918 0.2208 0.4865 32POPC H16X 1550 4.855 3.309 3.784 -0.6280 -0.6063 0.9834 32POPC H16Y 1551 4.680 3.332 3.778 -0.5616 3.6468 -1.5159 32POPC H16Z 1552 4.766 3.329 3.939 2.5021 3.9573 2.1117 33POPC N 1553 2.567 0.964 5.959 -0.3530 0.8718 -0.1343 33POPC C12 1554 2.584 1.080 5.860 -0.3813 -0.1843 -0.9637 33POPC H12A 1555 2.619 1.164 5.918 -1.2155 1.1439 -2.3223 33POPC H12B 1556 2.493 1.096 5.805 -0.1846 -0.6655 -1.4391 33POPC C13 1557 2.543 0.829 5.896 0.6919 0.7092 -0.8632 33POPC H13A 1558 2.445 0.817 5.853 -0.8156 2.5530 1.7856 33POPC H13B 1559 2.621 0.790 5.831 1.9226 -0.8094 1.3784 33POPC H13C 1560 2.553 0.752 5.971 -0.6758 2.0327 0.7622 33POPC C14 1561 2.693 0.959 6.047 0.6886 0.3594 -0.3560 33POPC H14A 1562 2.766 0.909 5.985 0.4111 0.7550 -1.0100 33POPC H14B 1563 2.728 1.058 6.072 1.0047 0.3031 -0.5691 33POPC H14C 1564 2.662 0.901 6.133 -1.1839 0.2086 -1.0794 33POPC C15 1565 2.451 0.985 6.060 -0.2221 0.2140 -0.7250 33POPC H15A 1566 2.450 1.081 6.108 0.1180 -0.0703 -0.1457 33POPC H15B 1567 2.453 0.915 6.143 1.0604 1.7903 0.6354 33POPC H15C 1568 2.354 0.968 6.016 -1.9205 2.8059 1.6902 33POPC C11 1569 2.682 1.063 5.744 0.0749 0.6609 -0.5014 33POPC H11A 1570 2.647 1.150 5.685 -3.6175 0.9150 1.7527 33POPC H11B 1571 2.649 0.970 5.694 0.4811 -0.1930 0.7663 33POPC P 1572 2.919 0.955 5.771 -0.4092 0.3125 0.2147 33POPC O13 1573 2.901 0.852 5.874 -0.5866 -0.3803 -0.4552 33POPC O14 1574 3.063 0.995 5.767 -0.0664 -0.5938 -0.0064 33POPC O12 1575 2.820 1.076 5.785 0.1736 0.1067 -0.4536 33POPC O11 1576 2.878 0.892 5.636 0.0371 -0.9633 0.1850 33POPC C1 1577 2.937 0.935 5.513 -0.1338 -0.4098 -0.1154 33POPC HA 1578 3.043 0.903 5.500 0.6057 2.1726 -1.0543 33POPC HB 1579 2.932 1.046 5.510 1.7978 -0.3106 -0.8163 33POPC C2 1580 2.863 0.900 5.382 -0.1077 0.3259 -0.2985 33POPC HS 1581 2.917 0.957 5.304 -1.1285 2.7400 0.6317 33POPC O21 1582 2.726 0.919 5.397 0.0408 -0.1475 -0.2088 33POPC C21 1583 2.685 1.042 5.373 -0.4410 -0.1294 0.0372 33POPC O22 1584 2.761 1.139 5.365 -0.3586 -0.3478 0.7468 33POPC C22 1585 2.532 1.050 5.349 -0.2172 0.1717 -0.9168 33POPC H2R 1586 2.482 1.115 5.424 -1.4725 -0.4947 -1.1396 33POPC H2S 1587 2.495 0.946 5.361 2.9605 -0.9486 0.0285 33POPC C3 1588 2.886 0.746 5.354 -0.0812 0.0694 -0.6306 33POPC HX 1589 2.809 0.697 5.417 0.1747 -0.1814 -0.5126 33POPC HY 1590 2.990 0.712 5.376 -0.6109 -2.9462 -2.2418 33POPC O31 1591 2.866 0.722 5.211 0.5164 0.1005 -0.2007 33POPC C31 1592 2.748 0.682 5.171 0.6750 -0.1163 -1.4861 33POPC O32 1593 2.652 0.666 5.244 0.1738 0.0592 -0.0600 33POPC C32 1594 2.744 0.653 5.019 -0.4313 0.0962 0.0841 33POPC H2X 1595 2.646 0.608 4.993 -0.0743 -0.7713 0.2176 33POPC H2Y 1596 2.805 0.560 5.013 1.2826 1.2264 -0.6919 33POPC C23 1597 2.514 1.102 5.211 -0.3666 -0.1309 0.1720 33POPC H3R 1598 2.413 1.076 5.172 -0.4273 -0.5043 0.5708 33POPC H3S 1599 2.590 1.070 5.137 0.3158 -0.2681 0.9271 33POPC C24 1600 2.537 1.256 5.207 0.1094 0.0715 0.0994 33POPC H4R 1601 2.647 1.272 5.214 0.2865 0.7060 -2.8497 33POPC H4S 1602 2.484 1.297 5.296 0.5727 -1.5808 1.1828 33POPC C25 1603 2.501 1.326 5.079 0.8144 0.6504 -0.5842 33POPC H5R 1604 2.417 1.396 5.099 -0.7325 -1.3706 0.4867 33POPC H5S 1605 2.473 1.244 5.008 -1.4480 0.3016 0.6003 33POPC C26 1606 2.612 1.417 5.019 -0.4232 -0.2874 0.1863 33POPC H6R 1607 2.690 1.341 4.996 -2.7318 -2.6787 -0.1948 33POPC H6S 1608 2.642 1.482 5.104 -2.0305 1.3236 -0.4074 33POPC C27 1609 2.572 1.513 4.904 0.5714 -0.6328 -0.0779 33POPC H7R 1610 2.608 1.612 4.941 1.9956 -2.0849 2.6981 33POPC H7S 1611 2.461 1.504 4.901 0.6599 -1.5893 -2.1405 33POPC C28 1612 2.637 1.466 4.774 -0.1520 0.2365 0.1139 33POPC H8R 1613 2.597 1.366 4.747 0.9681 0.2327 -1.6513 33POPC H8S 1614 2.744 1.453 4.800 -0.5849 -1.3077 1.2147 33POPC C29 1615 2.608 1.559 4.664 0.4661 0.6167 -0.0764 33POPC H91 1616 2.510 1.535 4.618 0.2132 -1.8275 1.5777 33POPC C210 1617 2.680 1.660 4.616 -0.2233 -0.1104 -0.5988 33POPC H101 1618 2.648 1.719 4.529 -1.4692 0.4245 0.1990 33POPC C211 1619 2.827 1.689 4.657 0.0466 -0.2894 -0.0914 33POPC H11R 1620 2.859 1.643 4.753 0.3363 2.1233 1.0244 33POPC H11S 1621 2.850 1.796 4.674 1.6709 -0.9314 2.2549 33POPC C212 1622 2.930 1.639 4.554 0.2165 -0.3445 -0.2410 33POPC H12R 1623 2.894 1.536 4.533 -0.6666 0.0100 -0.5218 33POPC H12S 1624 3.034 1.642 4.594 0.3156 -0.2537 -0.5064 33POPC C213 1625 2.940 1.728 4.431 0.3306 -0.1272 -0.0032 33POPC H13R 1626 2.953 1.835 4.458 1.5050 -0.7367 2.0619 33POPC H13S 1627 2.847 1.718 4.371 -0.5916 1.3383 1.0765 33POPC C214 1628 3.065 1.680 4.343 -0.5025 -0.4762 -0.4482 33POPC H14R 1629 3.061 1.573 4.315 -1.2713 -0.5510 -0.0845 33POPC H14S 1630 3.143 1.708 4.417 -2.1742 0.1488 1.1669 33POPC C215 1631 3.080 1.787 4.223 0.4466 0.6106 0.9091 33POPC H15R 1632 3.167 1.760 4.160 0.0729 0.8283 0.3001 33POPC H15S 1633 3.090 1.887 4.269 1.3553 0.3368 1.3394 33POPC C216 1634 2.962 1.788 4.133 -0.1063 0.1785 0.4611 33POPC H16R 1635 2.866 1.785 4.187 1.0919 -1.1540 2.6573 33POPC H16S 1636 2.972 1.701 4.065 2.9422 1.4302 -0.8870 33POPC C217 1637 2.944 1.901 4.035 -0.3075 -0.6587 1.3667 33POPC H17R 1638 2.893 1.994 4.068 0.2408 1.2795 -2.6215 33POPC H17S 1639 2.866 1.860 3.968 -1.3730 0.1956 2.0454 33POPC C218 1640 3.062 1.939 3.947 -0.2884 0.1198 -0.0148 33POPC H18R 1641 3.144 1.985 4.005 -0.6088 0.2700 0.3214 33POPC H18S 1642 3.027 2.004 3.864 -2.2283 2.1999 2.3117 33POPC H18T 1643 3.099 1.838 3.916 -2.5528 -1.7353 2.8123 33POPC C33 1644 2.766 0.776 4.937 0.5480 -0.8386 0.6127 33POPC H3X 1645 2.782 0.740 4.834 4.2256 0.7688 0.4519 33POPC H3Y 1646 2.854 0.836 4.971 1.9408 -2.7158 0.4565 33POPC C34 1647 2.638 0.866 4.945 0.1104 -0.5266 -0.0932 33POPC H4X 1648 2.608 0.886 5.050 1.8650 0.1583 0.3159 33POPC H4Y 1649 2.552 0.809 4.906 -0.8728 0.8758 -0.0443 33POPC C35 1650 2.664 1.009 4.887 0.2795 -0.3370 -0.2049 33POPC H5X 1651 2.705 1.072 4.969 -1.6062 2.7331 -1.4608 33POPC H5Y 1652 2.560 1.046 4.875 0.3351 -0.6651 -2.0041 33POPC C36 1653 2.721 0.992 4.747 -0.3768 0.0105 -0.3814 33POPC H6X 1654 2.662 0.913 4.696 1.3001 -0.5659 -1.4967 33POPC H6Y 1655 2.819 0.940 4.742 -0.5117 -0.2569 -0.2542 33POPC C37 1656 2.725 1.129 4.675 -0.3228 0.2125 0.0775 33POPC H7X 1657 2.791 1.201 4.729 -0.2533 -0.4501 0.9000 33POPC H7Y 1658 2.621 1.168 4.680 -1.1464 -1.9020 0.5305 33POPC C38 1659 2.778 1.110 4.534 -0.2240 -0.2127 0.2903 33POPC H8X 1660 2.757 1.014 4.483 -0.1772 -0.0002 -0.1302 33POPC H8Y 1661 2.887 1.102 4.555 -0.0300 -0.1944 -0.6661 33POPC C39 1662 2.743 1.233 4.449 -0.0400 -0.4478 -0.0917 33POPC H9X 1663 2.746 1.330 4.504 1.2664 -0.1378 -0.6851 33POPC H9Y 1664 2.640 1.218 4.409 0.0074 0.8806 -0.7545 33POPC C310 1665 2.852 1.248 4.338 -0.5030 -0.1048 -0.0030 33POPC H10X 1666 2.824 1.162 4.272 -0.3853 -2.0282 2.3054 33POPC H10Y 1667 2.953 1.228 4.380 -2.3743 -1.8078 4.3242 33POPC C311 1668 2.840 1.377 4.260 -0.0878 0.8157 0.0415 33POPC H11X 1669 2.929 1.374 4.193 -1.3310 -0.6840 -1.6470 33POPC H11Y 1670 2.846 1.471 4.319 -1.6512 0.5037 0.7685 33POPC C312 1671 2.714 1.387 4.177 -0.9348 0.1727 -0.0728 33POPC H12X 1672 2.635 1.400 4.254 0.3793 -1.7389 1.7169 33POPC H12Y 1673 2.690 1.296 4.119 2.5790 -1.1622 0.3452 33POPC C313 1674 2.716 1.504 4.078 -0.0763 -0.0667 0.0789 33POPC H13X 1675 2.763 1.459 3.987 2.8772 1.6699 0.6171 33POPC H13Y 1676 2.777 1.593 4.105 -1.3997 2.0433 -3.2155 33POPC C314 1677 2.573 1.537 4.021 -0.7818 -0.8900 -0.0870 33POPC H14X 1678 2.503 1.535 4.107 -1.3691 -0.3271 -0.5392 33POPC H14Y 1679 2.537 1.458 3.951 -0.9980 1.5159 -2.8789 33POPC C315 1680 2.564 1.677 3.951 -0.4115 -0.1688 0.3583 33POPC H15X 1681 2.600 1.755 4.022 -0.0374 -0.2409 0.2516 33POPC H15Y 1682 2.457 1.701 3.935 -0.1836 -0.5487 -2.0855 33POPC C316 1683 2.636 1.686 3.814 0.6855 0.0053 0.5629 33POPC H16X 1684 2.578 1.618 3.748 1.2854 -0.9785 1.0322 33POPC H16Y 1685 2.738 1.646 3.834 0.9763 -0.5304 -1.7871 33POPC H16Z 1686 2.648 1.781 3.758 -2.7903 -0.0049 -0.4398 34POPC N 1687 1.744 1.480 5.876 -0.1068 0.2424 0.1353 34POPC C12 1688 1.859 1.525 5.956 0.1984 0.2666 -0.4473 34POPC H12A 1689 1.909 1.447 6.013 1.4944 1.7095 0.4890 34POPC H12B 1690 1.822 1.596 6.029 0.1125 -0.8950 0.6933 34POPC C13 1691 1.782 1.372 5.782 0.4325 0.2399 0.1172 34POPC H13A 1692 1.697 1.337 5.726 0.5221 -0.7182 0.5664 34POPC H13B 1693 1.857 1.401 5.710 0.2726 -0.2475 -0.2517 34POPC H13C 1694 1.817 1.284 5.835 -0.9952 -0.2762 0.2376 34POPC C14 1695 1.636 1.431 5.969 0.4711 0.1049 0.2080 34POPC H14A 1696 1.537 1.414 5.929 0.7144 0.8772 -0.7689 34POPC H14B 1697 1.655 1.333 6.008 1.5083 -0.6038 -1.9541 34POPC H14C 1698 1.637 1.488 6.062 -0.1350 -0.7140 0.7300 34POPC C15 1699 1.682 1.589 5.791 0.2309 0.0543 -0.3168 34POPC H15A 1700 1.616 1.549 5.716 -0.6931 0.1044 0.4461 34POPC H15B 1701 1.760 1.628 5.727 -0.7877 -1.7666 -2.8330 34POPC H15C 1702 1.632 1.661 5.855 -0.6347 0.9168 -1.9185 34POPC C11 1703 1.981 1.596 5.889 0.2450 0.1450 0.0627 34POPC H11A 1704 2.014 1.531 5.805 1.0375 2.9570 -1.9518 34POPC H11B 1705 2.063 1.601 5.965 0.5847 -3.0468 0.0324 34POPC P 1706 1.930 1.847 5.907 -0.1700 0.6571 -0.4462 34POPC O13 1707 2.053 1.925 5.902 0.2488 -0.0435 0.3103 34POPC O14 1708 1.873 1.827 6.038 0.5144 0.5546 -0.4158 34POPC O12 1709 1.946 1.715 5.823 -0.0649 0.2047 -0.5078 34POPC O11 1710 1.823 1.917 5.812 0.2709 0.3459 -0.4385 34POPC C1 1711 1.853 1.933 5.672 0.3934 -0.1152 -0.0988 34POPC HA 1712 1.858 1.834 5.622 1.0018 1.0054 -2.4160 34POPC HB 1713 1.940 2.002 5.664 -1.3373 2.0981 -1.1377 34POPC C2 1714 1.732 2.010 5.607 -0.3793 0.6659 0.1479 34POPC HS 1715 1.660 1.935 5.566 -0.3699 0.8807 -0.2707 34POPC O21 1716 1.789 2.097 5.500 -0.6483 -0.1296 0.2826 34POPC C21 1717 1.817 2.035 5.391 -0.2155 -0.8139 0.7810 34POPC O22 1718 1.784 1.924 5.362 -0.3158 -0.2520 -0.0056 34POPC C22 1719 1.906 2.128 5.304 -0.0023 0.3018 -0.5708 34POPC H2R 1720 2.009 2.091 5.327 0.1093 0.5090 -0.7387 34POPC H2S 1721 1.892 2.228 5.349 2.2238 -0.9845 3.4616 34POPC C3 1722 1.653 2.095 5.711 -0.1182 -0.4012 -0.2293 34POPC HX 1723 1.738 2.142 5.765 -2.2404 1.2790 1.7990 34POPC HY 1724 1.601 2.040 5.792 -1.0976 -0.0168 -0.5840 34POPC O31 1725 1.566 2.185 5.635 0.2084 -0.5544 -0.1374 34POPC C31 1726 1.438 2.163 5.650 -0.8105 0.1244 -0.0077 34POPC O32 1727 1.384 2.087 5.729 -0.4018 -0.5311 0.0029 34POPC C32 1728 1.370 2.238 5.534 0.7559 -0.2046 -0.2200 34POPC H2X 1729 1.400 2.345 5.544 -1.0908 0.2302 1.4044 34POPC H2Y 1730 1.260 2.230 5.547 0.6499 1.9757 0.7165 34POPC C23 1731 1.878 2.117 5.155 -0.6111 0.8547 1.0084 34POPC H3R 1732 1.887 2.010 5.128 1.5342 1.5391 -1.5001 34POPC H3S 1733 1.959 2.157 5.090 -0.3739 0.2852 0.9467 34POPC C24 1734 1.738 2.161 5.117 -0.1418 -0.0716 -0.7186 34POPC H4R 1735 1.721 2.270 5.133 -2.2079 -0.3862 -0.4154 34POPC H4S 1736 1.658 2.102 5.168 -0.8581 -1.5842 -3.4013 34POPC C25 1737 1.705 2.146 4.969 -0.5475 0.3807 -0.8127 34POPC H5R 1738 1.595 2.159 4.962 -0.6290 1.0763 1.1056 34POPC H5S 1739 1.718 2.043 4.927 -0.2990 0.7108 -1.5664 34POPC C26 1740 1.763 2.254 4.882 0.1688 0.0324 -0.3105 34POPC H6R 1741 1.872 2.263 4.901 0.2550 -1.4817 0.0207 34POPC H6S 1742 1.727 2.353 4.918 0.0724 -0.8310 2.1556 34POPC C27 1743 1.728 2.247 4.730 -0.5497 0.0186 0.5282 34POPC H7R 1744 1.766 2.342 4.686 -1.2182 -0.0640 -0.2629 34POPC H7S 1745 1.617 2.245 4.723 -0.5979 0.8425 0.9910 34POPC C28 1746 1.790 2.130 4.649 -0.8784 -0.1826 -0.4981 34POPC H8R 1747 1.759 2.039 4.704 0.2891 -1.0723 -1.2497 34POPC H8S 1748 1.901 2.135 4.651 -0.9266 1.4544 -0.7965 34POPC C29 1749 1.729 2.132 4.513 -0.7003 0.4685 -0.0658 34POPC H91 1750 1.641 2.066 4.504 -0.1173 -0.3261 -0.0287 34POPC C210 1751 1.778 2.196 4.400 -0.1926 -0.1911 -0.6704 34POPC H101 1752 1.718 2.184 4.309 -2.1792 -1.0495 0.6834 34POPC C211 1753 1.904 2.285 4.408 0.8060 -0.3907 -0.3681 34POPC H11R 1754 1.954 2.290 4.507 -2.5752 -0.9577 1.5049 34POPC H11S 1755 1.881 2.387 4.371 -0.0233 -0.5003 -0.1794 34POPC C212 1756 2.010 2.219 4.316 0.8905 -0.0398 -0.4736 34POPC H12R 1757 1.967 2.212 4.214 1.1656 -0.0392 -0.5910 34POPC H12S 1758 2.019 2.113 4.346 1.2068 -0.0301 -0.5282 34POPC C213 1759 2.148 2.294 4.317 0.7023 -0.2483 -0.0110 34POPC H13R 1760 2.229 2.227 4.281 2.0287 1.7344 -0.8829 34POPC H13S 1761 2.175 2.307 4.424 -1.8315 -1.0517 0.7932 34POPC C214 1762 2.168 2.423 4.224 -0.3666 -0.4523 0.3788 34POPC H14R 1763 2.261 2.471 4.261 0.9902 -2.1523 -0.6387 34POPC H14S 1764 2.089 2.498 4.243 3.0643 2.9775 2.4689 34POPC C215 1765 2.167 2.383 4.077 -0.0895 -0.4066 -0.1364 34POPC H15R 1766 2.061 2.385 4.042 -0.5357 2.0323 1.1502 34POPC H15S 1767 2.196 2.276 4.068 -4.4480 -1.9676 1.7331 34POPC C216 1768 2.238 2.486 3.984 -0.5734 0.0329 -0.9371 34POPC H16R 1769 2.207 2.592 3.994 2.0928 1.2786 -4.1688 34POPC H16S 1770 2.206 2.462 3.880 -0.6711 -1.7992 -0.5170 34POPC C217 1771 2.396 2.478 3.979 0.3329 0.2741 0.0792 34POPC H17R 1772 2.427 2.379 3.939 -2.0006 -0.2043 -0.6721 34POPC H17S 1773 2.439 2.492 4.080 0.6266 1.1157 -0.1497 34POPC C218 1774 2.456 2.586 3.889 0.4853 -0.2327 -0.3806 34POPC H18R 1775 2.420 2.685 3.926 0.9198 0.0544 -0.7091 34POPC H18S 1776 2.424 2.582 3.783 0.9214 2.8317 -0.7397 34POPC H18T 1777 2.566 2.600 3.902 0.0621 1.4281 2.1759 34POPC C33 1778 1.409 2.182 5.395 -0.7340 0.0511 -0.3616 34POPC H3X 1779 1.368 2.079 5.394 -1.2432 0.1892 1.8977 34POPC H3Y 1780 1.519 2.175 5.382 -0.2416 2.0525 2.0817 34POPC C34 1781 1.340 2.254 5.277 -0.2611 -0.5676 -0.3657 34POPC H4X 1782 1.400 2.285 5.189 0.5815 -0.3970 0.2620 34POPC H4Y 1783 1.305 2.352 5.315 2.2008 0.4728 -0.6374 34POPC C35 1784 1.212 2.185 5.214 -0.0784 -0.4139 -0.6417 34POPC H5X 1785 1.170 2.247 5.132 0.0634 -0.5201 -0.7944 34POPC H5Y 1786 1.136 2.190 5.295 -2.7479 -1.0483 -2.9688 34POPC C36 1787 1.217 2.037 5.166 -0.6339 -0.1668 -0.1323 34POPC H6X 1788 1.120 2.010 5.118 0.9935 -1.9923 -2.6760 34POPC H6Y 1789 1.227 1.969 5.253 0.5869 0.6174 0.3695 34POPC C37 1790 1.326 2.015 5.061 -0.3874 -0.1380 0.2174 34POPC H7X 1791 1.317 1.912 5.021 0.5198 -0.5266 0.9679 34POPC H7Y 1792 1.426 2.020 5.109 0.9736 -0.8627 -2.3515 34POPC C38 1793 1.326 2.116 4.940 0.4773 0.2821 0.4391 34POPC H8X 1794 1.366 2.215 4.970 -1.0693 0.5387 1.7941 34POPC H8Y 1795 1.219 2.137 4.916 0.9693 1.2079 -1.1151 34POPC C39 1796 1.390 2.064 4.806 0.6498 0.7203 -0.6317 34POPC H9X 1797 1.491 2.019 4.823 -0.2117 -1.0586 0.0584 34POPC H9Y 1798 1.396 2.149 4.734 0.0394 -0.8651 -2.6508 34POPC C310 1799 1.295 1.958 4.738 -0.7507 -0.8107 -0.4714 34POPC H10X 1800 1.305 1.860 4.791 -1.7507 0.5630 2.4639 34POPC H10Y 1801 1.325 1.931 4.635 -0.5606 -1.6195 -0.2198 34POPC C311 1802 1.150 1.993 4.722 -0.3016 -0.7720 0.5028 34POPC H11X 1803 1.129 2.097 4.689 -0.5076 -1.6438 -2.4061 34POPC H11Y 1804 1.111 1.983 4.826 -0.7240 2.1496 0.6941 34POPC C312 1805 1.068 1.910 4.631 0.7269 -0.0040 -0.4724 34POPC H12X 1806 1.081 1.800 4.642 -0.8772 -0.7027 -4.2168 34POPC H12Y 1807 1.086 1.935 4.524 0.4623 0.5780 -0.3864 34POPC C313 1808 0.916 1.934 4.643 0.7748 0.0705 0.3180 34POPC H13X 1809 0.889 2.031 4.597 -1.5565 -2.1432 -3.5588 34POPC H13Y 1810 0.901 1.947 4.752 -1.1589 0.1728 0.0893 34POPC C314 1811 0.826 1.832 4.584 0.6965 0.2754 -0.0574 34POPC H14X 1812 0.838 1.733 4.632 -2.3167 -1.3826 -2.3763 34POPC H14Y 1813 0.842 1.810 4.476 2.6092 -0.2664 0.2977 34POPC C315 1814 0.679 1.864 4.614 -0.3551 0.3473 0.9321 34POPC H15X 1815 0.669 1.926 4.705 -2.7945 0.4673 0.6618 34POPC H15Y 1816 0.619 1.771 4.626 -2.7077 1.1665 -2.7965 34POPC C316 1817 0.633 1.929 4.488 0.4309 -0.2149 0.8810 34POPC H16X 1818 0.677 2.030 4.472 -1.9567 0.8279 0.4589 34POPC H16Y 1819 0.523 1.935 4.492 0.1164 -2.0783 -1.8673 34POPC H16Z 1820 0.653 1.872 4.395 -2.0039 -0.0338 0.1898 35POPC N 1821 1.605 4.878 5.686 -0.3059 -0.1742 -0.1993 35POPC C12 1822 1.548 5.016 5.684 0.0590 0.3961 0.2874 35POPC H12A 1823 1.591 5.063 5.771 0.2043 -0.8972 0.9391 35POPC H12B 1824 1.443 5.000 5.704 -0.1268 1.3298 0.1005 35POPC C13 1825 1.559 4.812 5.808 0.3045 0.1061 -0.1622 35POPC H13A 1826 1.452 4.799 5.812 0.3551 -0.0438 1.5399 35POPC H13B 1827 1.603 4.722 5.849 -0.6274 1.5911 4.7755 35POPC H13C 1828 1.589 4.886 5.880 -2.3916 2.5115 -1.3526 35POPC C14 1829 1.577 4.791 5.565 -0.1271 0.2518 -0.2498 35POPC H14A 1830 1.609 4.688 5.577 3.2544 1.1442 -0.4790 35POPC H14B 1831 1.472 4.791 5.542 -0.2015 2.5146 -0.1053 35POPC H14C 1832 1.635 4.835 5.485 0.2488 1.2959 0.5788 35POPC C15 1833 1.758 4.899 5.701 0.5887 0.3268 0.5598 35POPC H15A 1834 1.799 4.805 5.667 -1.8316 -1.2524 1.6938 35POPC H15B 1835 1.783 4.918 5.805 -0.3230 -2.2805 1.3162 35POPC H15C 1836 1.801 4.978 5.641 0.7441 -0.7418 -0.7747 35POPC C11 1837 1.575 5.102 5.563 0.1768 0.6630 0.3114 35POPC H11A 1838 1.679 5.084 5.528 -0.6013 0.4041 -2.0171 35POPC H11B 1839 1.575 5.211 5.586 -0.4009 0.6344 0.4370 35POPC P 1840 1.339 5.129 5.466 0.1188 -0.0150 0.0275 35POPC O13 1841 1.353 5.261 5.414 0.9463 -0.4073 0.4008 35POPC O14 1842 1.292 5.118 5.601 0.3642 0.2735 -0.3206 35POPC O12 1843 1.483 5.064 5.458 0.4950 -0.1961 0.4073 35POPC O11 1844 1.242 5.051 5.368 -0.0266 0.1775 -0.2050 35POPC C1 1845 1.285 4.946 5.283 -0.3409 0.4770 0.1198 35POPC HA 1846 1.202 4.873 5.271 0.9249 -0.9968 0.1306 35POPC HB 1847 1.362 4.888 5.338 0.5806 -0.1064 -1.7315 35POPC C2 1848 1.351 5.000 5.153 0.1524 -0.7494 -0.1260 35POPC HS 1849 1.435 5.069 5.177 -1.3797 1.2539 -0.2372 35POPC O21 1850 1.262 5.057 5.062 0.1075 -0.4394 0.4135 35POPC C21 1851 1.163 4.993 5.001 0.0457 0.0073 -0.0719 35POPC O22 1852 1.130 4.878 5.021 0.3361 0.6675 0.1604 35POPC C22 1853 1.090 5.083 4.903 -0.4168 -0.2246 -0.3202 35POPC H2R 1854 1.163 5.146 4.847 0.8524 1.0700 2.5632 35POPC H2S 1855 1.017 5.137 4.967 -0.2697 -0.2200 -0.1559 35POPC C3 1856 1.429 4.888 5.084 -0.4888 -0.0033 -0.4858 35POPC HX 1857 1.372 4.793 5.091 0.9937 -0.8649 0.8578 35POPC HY 1858 1.526 4.873 5.137 0.7118 1.5801 -2.0885 35POPC O31 1859 1.463 4.919 4.947 -0.6006 -0.4158 -0.0739 35POPC C31 1860 1.493 4.812 4.878 0.2562 -0.6051 -0.3813 35POPC O32 1861 1.474 4.701 4.918 -0.1780 0.2479 0.1360 35POPC C32 1862 1.560 4.841 4.744 0.1570 -0.0035 0.4267 35POPC H2X 1863 1.661 4.882 4.764 -0.5300 1.0045 2.0330 35POPC H2Y 1864 1.503 4.923 4.697 -0.0598 0.6018 1.7094 35POPC C23 1865 1.005 4.997 4.807 0.7451 -0.2314 0.1094 35POPC H3R 1866 0.919 4.949 4.857 -0.0330 -0.2848 -1.2391 35POPC H3S 1867 1.071 4.921 4.759 2.4134 1.5534 -0.5230 35POPC C24 1868 0.953 5.083 4.688 0.4974 -0.3838 -0.4139 35POPC H4R 1869 0.905 5.012 4.617 0.6687 0.7882 -1.7404 35POPC H4S 1870 1.042 5.134 4.646 0.2670 -0.6597 -1.2617 35POPC C25 1871 0.842 5.177 4.729 0.5473 -0.7450 0.0713 35POPC H5R 1872 0.854 5.209 4.834 2.8790 -0.2464 -0.2853 35POPC H5S 1873 0.743 5.128 4.720 0.1366 0.0387 0.2805 35POPC C26 1874 0.839 5.306 4.640 -0.3433 0.9322 0.2308 35POPC H6R 1875 0.937 5.359 4.647 -0.9077 2.1570 -0.7139 35POPC H6S 1876 0.763 5.365 4.696 -0.5184 -0.7884 1.9121 35POPC C27 1877 0.824 5.283 4.489 -0.0156 -1.1270 -1.1587 35POPC H7R 1878 0.730 5.225 4.475 0.3862 -2.3167 0.6931 35POPC H7S 1879 0.905 5.219 4.450 1.3056 -0.6134 0.6347 35POPC C28 1880 0.803 5.419 4.413 -0.4069 0.0474 -0.0497 35POPC H8R 1881 0.737 5.475 4.482 0.1307 0.7133 -0.0628 35POPC H8S 1882 0.744 5.398 4.321 -1.4728 2.6202 -0.0632 35POPC C29 1883 0.934 5.497 4.402 -0.7154 0.5713 -0.2397 35POPC H91 1884 0.999 5.462 4.484 -0.2881 -1.8675 -1.5255 35POPC C210 1885 0.974 5.587 4.317 -0.1133 -0.1245 0.6223 35POPC H101 1886 1.073 5.634 4.331 -0.3331 0.8698 -0.9166 35POPC C211 1887 0.883 5.638 4.205 0.2391 -0.2604 -0.6393 35POPC H11R 1888 0.877 5.749 4.206 3.8222 0.2551 4.2508 35POPC H11S 1889 0.781 5.603 4.231 -0.9265 1.7018 -2.2989 35POPC C212 1890 0.901 5.584 4.064 -0.4361 -0.5705 0.2773 35POPC H12R 1891 0.926 5.475 4.067 -0.0139 -0.4746 0.4416 35POPC H12S 1892 0.992 5.635 4.027 -1.7778 1.9398 0.2513 35POPC C213 1893 0.769 5.600 3.977 0.1609 -0.3055 -0.7307 35POPC H13R 1894 0.775 5.700 3.927 2.2033 0.0842 0.2114 35POPC H13S 1895 0.678 5.594 4.041 0.3897 0.9973 -0.2452 35POPC C214 1896 0.769 5.496 3.871 0.2926 0.1050 0.1821 35POPC H14R 1897 0.794 5.396 3.911 0.3463 0.0100 -0.0833 35POPC H14S 1898 0.858 5.524 3.810 0.3341 -0.6898 -0.1332 35POPC C215 1899 0.651 5.482 3.769 0.0986 0.3178 -0.2503 35POPC H15R 1900 0.560 5.441 3.818 1.3828 -1.4016 0.8547 35POPC H15S 1901 0.683 5.398 3.704 -0.3083 -0.2275 0.2429 35POPC C216 1902 0.623 5.615 3.689 -0.1488 -0.5147 0.2474 35POPC H16R 1903 0.711 5.679 3.666 -1.5379 0.8805 -1.4026 35POPC H16S 1904 0.557 5.667 3.762 0.7146 1.3594 -0.2697 35POPC C217 1905 0.541 5.582 3.562 -0.4461 0.3732 0.0127 35POPC H17R 1906 0.601 5.541 3.478 -0.6405 0.0016 0.0519 35POPC H17S 1907 0.512 5.685 3.533 -0.1519 0.1396 -1.1847 35POPC C218 1908 0.424 5.490 3.596 -0.0548 -0.2710 0.0845 35POPC H18R 1909 0.369 5.522 3.687 1.0219 0.5271 0.4781 35POPC H18S 1910 0.447 5.382 3.609 3.2191 0.2691 -0.2962 35POPC H18T 1911 0.366 5.490 3.501 0.4944 -2.9141 -0.3341 35POPC C33 1912 1.541 4.724 4.647 0.0244 0.4616 -0.3892 35POPC H3X 1913 1.578 4.628 4.688 -0.4419 -0.2749 -1.6283 35POPC H3Y 1914 1.603 4.732 4.555 0.1466 -2.1478 -0.5917 35POPC C34 1915 1.400 4.708 4.594 0.3612 0.8977 0.0983 35POPC H4X 1916 1.384 4.798 4.531 -0.2359 1.2329 0.7096 35POPC H4Y 1917 1.324 4.722 4.674 0.9065 0.0158 0.7937 35POPC C35 1918 1.367 4.565 4.535 -0.0939 -0.1857 -0.3759 35POPC H5X 1919 1.263 4.554 4.498 0.4849 2.5521 -3.3340 35POPC H5Y 1920 1.383 4.490 4.615 0.0675 0.4405 0.1960 35POPC C36 1921 1.455 4.520 4.412 -0.1928 0.6983 -0.1729 35POPC H6X 1922 1.465 4.409 4.409 -0.2468 0.6338 1.1754 35POPC H6Y 1923 1.558 4.562 4.421 0.0634 0.2524 -0.9580 35POPC C37 1924 1.393 4.572 4.273 -0.0362 0.1146 -0.2990 35POPC H7X 1925 1.353 4.675 4.288 0.1487 0.2754 -0.8703 35POPC H7Y 1926 1.309 4.503 4.250 1.3589 -1.9041 0.4819 35POPC C38 1927 1.492 4.572 4.163 0.3309 0.6490 0.1775 35POPC H8X 1928 1.541 4.472 4.160 -0.8237 0.0819 -0.6704 35POPC H8Y 1929 1.569 4.647 4.191 -0.7262 0.9885 2.3310 35POPC C39 1930 1.439 4.609 4.023 0.3834 -0.2479 -0.2385 35POPC H9X 1931 1.394 4.710 4.018 1.2839 0.1659 -0.1276 35POPC H9Y 1932 1.357 4.536 4.004 -2.1640 2.3945 -0.0947 35POPC C310 1933 1.540 4.608 3.909 0.2363 -0.9824 0.1532 35POPC H10X 1934 1.586 4.507 3.897 1.8948 -0.3437 0.8301 35POPC H10Y 1935 1.629 4.674 3.913 1.1369 -2.1535 0.1507 35POPC C311 1936 1.472 4.636 3.767 0.4835 -0.0745 0.5919 35POPC H11X 1937 1.438 4.742 3.764 0.8314 0.0820 1.7214 35POPC H11Y 1938 1.382 4.574 3.746 0.2507 1.2951 -3.4431 35POPC C312 1939 1.565 4.617 3.643 0.3411 0.0615 -0.4176 35POPC H12X 1940 1.586 4.512 3.613 -2.0261 -1.0454 1.4640 35POPC H12Y 1941 1.660 4.674 3.658 0.2814 -0.0093 0.2378 35POPC C313 1942 1.497 4.677 3.515 -0.0541 0.1219 -0.1779 35POPC H13X 1943 1.481 4.785 3.534 0.0769 -0.2698 2.4712 35POPC H13Y 1944 1.396 4.631 3.523 -0.7024 1.7644 1.6961 35POPC C314 1945 1.551 4.630 3.379 -0.1853 0.1206 0.4408 35POPC H14X 1946 1.639 4.567 3.404 -0.2708 -1.5266 -2.9503 35POPC H14Y 1947 1.581 4.712 3.310 -1.8953 -1.0824 -1.8464 35POPC C315 1948 1.460 4.517 3.314 0.4794 -0.8376 -0.3055 35POPC H15X 1949 1.445 4.444 3.396 -0.4924 -0.9986 -0.6097 35POPC H15Y 1950 1.517 4.477 3.228 0.9077 -2.9343 0.8828 35POPC C316 1951 1.330 4.562 3.264 0.5150 0.0304 0.1993 35POPC H16X 1952 1.354 4.642 3.190 -1.0226 0.2528 -0.1091 35POPC H16Y 1953 1.275 4.614 3.345 -2.4927 1.1661 -2.3617 35POPC H16Z 1954 1.264 4.486 3.218 0.1767 1.1403 -1.2541 36POPC N 1955 1.020 1.465 5.656 -0.5119 -0.5034 -0.5222 36POPC C12 1956 1.103 1.575 5.585 0.2470 -0.0256 0.3482 36POPC H12A 1957 1.168 1.622 5.657 0.3774 1.9708 -0.9813 36POPC H12B 1958 1.034 1.648 5.545 0.1438 0.2341 0.9909 36POPC C13 1959 1.091 1.335 5.655 0.2710 0.7214 -0.0259 36POPC H13A 1960 1.104 1.297 5.555 1.8371 -1.3385 0.8946 36POPC H13B 1961 1.191 1.342 5.695 0.4439 -1.3082 -0.0290 36POPC H13C 1962 1.032 1.270 5.718 -1.4667 1.4800 -0.8012 36POPC C14 1963 0.974 1.503 5.793 -1.2511 0.5037 -0.3608 36POPC H14A 1964 0.905 1.585 5.805 0.4268 1.6566 2.2994 36POPC H14B 1965 0.925 1.419 5.840 -0.2023 0.4821 0.7481 36POPC H14C 1966 1.058 1.525 5.857 0.9776 -1.1397 -2.5044 36POPC C15 1967 0.909 1.447 5.573 0.2324 -0.8848 -0.3859 36POPC H15A 1968 0.861 1.543 5.569 0.0863 -0.8712 1.0418 36POPC H15B 1969 0.835 1.375 5.607 0.4715 -0.9556 -0.0116 36POPC H15C 1970 0.942 1.429 5.472 0.8221 1.6754 -0.6910 36POPC C11 1971 1.190 1.535 5.460 -0.3903 -0.7274 0.4216 36POPC H11A 1972 1.233 1.631 5.426 -0.4582 -0.7042 0.3998 36POPC H11B 1973 1.111 1.510 5.386 -0.3669 0.7245 -0.1143 36POPC P 1974 1.435 1.455 5.513 -0.3039 -0.1804 -0.2350 36POPC O13 1975 1.498 1.340 5.580 -0.5593 0.4228 -0.0416 36POPC O14 1976 1.456 1.589 5.573 0.6153 -0.4018 0.1134 36POPC O12 1977 1.281 1.431 5.487 0.6207 0.0823 -0.3839 36POPC O11 1978 1.478 1.465 5.362 -0.1035 -0.4696 -0.3271 36POPC C1 1979 1.532 1.351 5.299 0.3469 -0.0664 -0.2130 36POPC HA 1980 1.456 1.271 5.310 0.7266 -0.2199 1.5156 36POPC HB 1981 1.628 1.330 5.351 1.0925 0.4673 -1.3117 36POPC C2 1982 1.570 1.389 5.153 -0.0232 0.0742 0.0938 36POPC HS 1983 1.632 1.310 5.105 -0.1335 0.5886 -0.9378 36POPC O21 1984 1.635 1.511 5.153 -0.4635 -0.4029 0.1003 36POPC C21 1985 1.769 1.510 5.153 0.2489 0.1748 -0.1584 36POPC O22 1986 1.837 1.405 5.160 -1.2467 0.0074 0.6238 36POPC C22 1987 1.827 1.649 5.146 0.2268 -0.3277 -0.2513 36POPC H2R 1988 1.938 1.655 5.153 0.3445 -2.3024 0.0888 36POPC H2S 1989 1.787 1.705 5.233 -1.5459 -0.9187 -0.6486 36POPC C3 1990 1.442 1.395 5.064 0.0418 0.5999 0.1149 36POPC HX 1991 1.366 1.466 5.103 0.3886 0.8522 0.3432 36POPC HY 1992 1.394 1.295 5.062 -1.6006 1.3267 1.0149 36POPC O31 1993 1.483 1.410 4.929 -0.4850 0.4665 -0.4314 36POPC C31 1994 1.454 1.525 4.871 -0.4459 -0.6547 -0.6542 36POPC O32 1995 1.395 1.617 4.929 0.0151 -0.4460 -0.0697 36POPC C32 1996 1.500 1.508 4.724 -0.1167 -0.3067 -0.6319 36POPC H2X 1997 1.561 1.415 4.714 0.8217 0.2319 -0.0803 36POPC H2Y 1998 1.558 1.598 4.695 -0.5265 -0.1477 -0.9619 36POPC C23 1999 1.780 1.730 5.015 0.5572 0.1988 0.6607 36POPC H3R 2000 1.841 1.823 5.017 1.1031 -0.0862 -0.8539 36POPC H3S 2001 1.671 1.750 5.016 0.5140 -0.0561 1.1872 36POPC C24 2002 1.814 1.657 4.886 -0.5728 -0.0913 0.3845 36POPC H4R 2003 1.743 1.575 4.861 0.3702 -0.6366 -0.5886 36POPC H4S 2004 1.917 1.615 4.892 0.1428 1.5134 -0.0955 36POPC C25 2005 1.828 1.753 4.761 0.3929 -0.0098 0.1124 36POPC H5R 2006 1.914 1.819 4.784 1.3653 -0.9842 -0.6037 36POPC H5S 2007 1.736 1.812 4.745 1.4518 1.2569 -1.6698 36POPC C26 2008 1.861 1.681 4.631 -0.1640 -0.1219 0.5279 36POPC H6R 2009 1.778 1.615 4.598 0.3612 -0.7560 0.4524 36POPC H6S 2010 1.946 1.610 4.644 0.0032 0.0409 0.3240 36POPC C27 2011 1.888 1.783 4.519 1.0843 -0.9940 -0.2512 36POPC H7R 2012 1.982 1.840 4.539 0.1047 0.8792 -0.7440 36POPC H7S 2013 1.805 1.856 4.509 1.3394 -0.6815 -0.1025 36POPC C28 2014 1.898 1.712 4.385 -0.4143 -0.1538 0.2429 36POPC H8R 2015 1.812 1.642 4.377 1.0189 -1.9198 -0.0549 36POPC H8S 2016 1.989 1.650 4.397 0.3805 0.8678 -0.2894 36POPC C29 2017 1.916 1.814 4.279 0.1490 0.0844 0.0251 36POPC H91 2018 1.939 1.916 4.312 -0.2280 -0.0249 0.6440 36POPC C210 2019 1.881 1.792 4.153 0.1675 0.5501 -0.1022 36POPC H101 2020 1.873 1.875 4.081 -1.4269 0.3877 -0.1586 36POPC C211 2021 1.833 1.656 4.111 -0.6426 0.1437 -0.0848 36POPC H11R 2022 1.759 1.609 4.180 -0.3546 -0.0303 0.1110 36POPC H11S 2023 1.918 1.584 4.111 1.0619 2.0567 0.7747 36POPC C212 2024 1.771 1.644 3.979 -0.2780 -0.1271 -1.1306 36POPC H12R 2025 1.666 1.678 3.966 0.2317 0.9166 -2.7012 36POPC H12S 2026 1.761 1.536 3.956 -0.4827 -0.7524 1.5184 36POPC C213 2027 1.864 1.695 3.874 -0.0602 -0.3766 0.5467 36POPC H13R 2028 1.969 1.685 3.907 -0.0964 0.9580 1.1311 36POPC H13S 2029 1.855 1.806 3.864 -0.3383 -0.4651 -0.2832 36POPC C214 2030 1.839 1.637 3.734 0.1072 -0.1646 0.1364 36POPC H14R 2031 1.735 1.659 3.701 0.5282 1.6760 -0.0805 36POPC H14S 2032 1.838 1.526 3.739 0.9986 -0.1436 1.5036 36POPC C215 2033 1.944 1.685 3.630 0.2930 -0.3554 -0.6472 36POPC H15R 2034 1.962 1.794 3.642 -0.7683 -0.3607 1.3879 36POPC H15S 2035 1.907 1.678 3.526 -1.3019 0.3770 -0.1543 36POPC C216 2036 2.076 1.614 3.638 0.6884 0.4114 0.3778 36POPC H16R 2037 2.062 1.505 3.622 -1.2946 0.7833 -0.7625 36POPC H16S 2038 2.115 1.625 3.741 -1.3175 2.0022 1.0470 36POPC C217 2039 2.175 1.678 3.547 0.1770 0.8654 -0.1154 36POPC H17R 2040 2.189 1.781 3.585 -0.0860 0.4598 1.1363 36POPC H17S 2041 2.124 1.684 3.448 -1.8174 -2.1040 0.6056 36POPC C218 2042 2.310 1.612 3.541 -0.8211 0.1688 0.0569 36POPC H18R 2043 2.310 1.502 3.556 -0.7804 0.3608 1.6690 36POPC H18S 2044 2.374 1.645 3.626 -0.8150 0.5031 -0.0717 36POPC H18T 2045 2.368 1.641 3.450 -0.7025 2.5487 0.8172 36POPC C33 2046 1.391 1.493 4.619 0.1314 -0.5583 -0.3883 36POPC H3X 2047 1.296 1.478 4.674 0.6531 -0.1883 0.6385 36POPC H3Y 2048 1.408 1.411 4.546 0.0277 -0.3575 -0.6371 36POPC C34 2049 1.365 1.626 4.545 -0.3288 0.1451 0.0472 36POPC H4X 2050 1.383 1.723 4.595 0.2351 -0.2934 0.7076 36POPC H4Y 2051 1.255 1.626 4.529 -0.1590 0.9307 -1.3080 36POPC C35 2052 1.436 1.630 4.406 -0.1467 0.2378 0.0150 36POPC H5X 2053 1.419 1.532 4.356 -1.2605 0.5726 -0.3039 36POPC H5Y 2054 1.546 1.630 4.422 0.2453 -1.3082 -2.2312 36POPC C36 2055 1.407 1.757 4.324 -0.2367 -0.2689 0.0766 36POPC H6X 2056 1.455 1.839 4.381 0.9125 -0.9432 0.1171 36POPC H6Y 2057 1.298 1.780 4.315 -0.7784 -3.0408 -1.5888 36POPC C37 2058 1.456 1.750 4.184 -0.2196 0.0807 0.3971 36POPC H7X 2059 1.420 1.658 4.134 2.5906 0.5145 -2.8470 36POPC H7Y 2060 1.567 1.738 4.181 -0.0914 -0.3382 3.7351 36POPC C38 2061 1.409 1.880 4.107 -0.7867 0.5418 -0.6617 36POPC H8X 2062 1.467 1.962 4.154 -0.3392 1.4036 -2.6205 36POPC H8Y 2063 1.298 1.878 4.118 -0.9027 -3.6421 -1.0006 36POPC C39 2064 1.446 1.892 3.959 -0.4501 0.0333 1.0535 36POPC H9X 2065 1.556 1.894 3.944 -0.7683 2.4726 -1.8437 36POPC H9Y 2066 1.409 1.991 3.923 -1.1202 0.1331 1.9839 36POPC C310 2067 1.403 1.780 3.862 -0.2180 0.0185 -0.0103 36POPC H10X 2068 1.455 1.683 3.875 0.2370 0.2042 -0.4298 36POPC H10Y 2069 1.432 1.809 3.759 -1.6443 1.8266 0.0377 36POPC C311 2070 1.252 1.747 3.859 -0.1092 -0.7832 -0.3135 36POPC H11X 2071 1.223 1.744 3.965 0.3592 0.2589 -0.1428 36POPC H11Y 2072 1.247 1.647 3.810 -0.4020 0.2035 -2.4178 36POPC C312 2073 1.160 1.845 3.784 0.1179 -0.2238 -0.0137 36POPC H12X 2074 1.194 1.944 3.821 -0.9570 -0.1817 0.9211 36POPC H12Y 2075 1.060 1.836 3.832 1.3119 -0.3933 2.6370 36POPC C313 2076 1.169 1.843 3.632 0.0542 0.3315 -0.6773 36POPC H13X 2077 1.258 1.893 3.588 1.0709 -1.8064 -1.1579 36POPC H13Y 2078 1.087 1.910 3.597 -2.1626 -1.4298 0.8383 36POPC C314 2079 1.131 1.707 3.573 0.3706 0.9045 -0.3728 36POPC H14X 2080 1.040 1.678 3.630 0.8557 -0.8766 -0.4621 36POPC H14Y 2081 1.225 1.651 3.595 0.4023 0.9780 -0.3196 36POPC C315 2082 1.113 1.716 3.423 0.0958 0.1772 -0.2356 36POPC H15X 2083 1.142 1.617 3.384 -0.5264 0.7434 -2.2368 36POPC H15Y 2084 1.184 1.782 3.369 -1.5688 2.0308 -0.3016 36POPC C316 2085 0.969 1.732 3.370 0.1624 -0.1854 -0.8317 36POPC H16X 2086 0.925 1.829 3.401 1.4980 0.1417 0.1052 36POPC H16Y 2087 0.903 1.658 3.419 0.0259 0.8797 0.6391 36POPC H16Z 2088 0.953 1.731 3.260 1.2044 0.2846 -0.9979 37POPC N 2089 4.626 3.600 5.954 0.2818 0.3289 0.5301 37POPC C12 2090 4.667 3.675 6.079 0.0446 -0.8666 0.5732 37POPC H12A 2091 4.688 3.607 6.161 -1.4764 0.1457 1.8650 37POPC H12B 2092 4.581 3.732 6.111 1.0140 0.6272 0.6099 37POPC C13 2093 4.551 3.688 5.851 -0.3909 -0.6390 -0.0175 37POPC H13A 2094 4.529 3.644 5.754 -0.3930 1.5410 -1.0698 37POPC H13B 2095 4.473 3.745 5.899 0.1220 0.7649 -0.7926 37POPC H13C 2096 4.621 3.764 5.821 -2.3333 1.4790 0.5519 37POPC C14 2097 4.748 3.535 5.894 -0.1923 1.0395 0.2774 37POPC H14A 2098 4.800 3.467 5.961 -1.0084 0.5692 0.4519 37POPC H14B 2099 4.726 3.480 5.804 -1.0056 0.5837 0.7396 37POPC H14C 2100 4.821 3.608 5.864 0.5731 1.1354 2.1838 37POPC C15 2101 4.526 3.486 5.993 -0.5691 0.0250 -0.6324 37POPC H15A 2102 4.582 3.407 6.042 -0.6826 -0.4931 -1.3251 37POPC H15B 2103 4.478 3.439 5.909 -0.6698 1.6983 -1.5493 37POPC H15C 2104 4.448 3.531 6.053 0.1896 2.0222 -1.0624 37POPC C11 2105 4.783 3.772 6.062 0.7135 -0.3500 -0.2330 37POPC H11A 2106 4.875 3.716 6.037 2.7876 2.4110 0.7437 37POPC H11B 2107 4.816 3.807 6.162 -0.6023 0.8535 -0.1821 37POPC P 2108 4.656 3.999 6.035 -0.0313 -0.3583 0.0435 37POPC O13 2109 4.741 4.088 6.120 0.1922 0.7292 0.5182 37POPC O14 2110 4.537 3.935 6.099 -0.0746 -0.0223 0.1386 37POPC O12 2111 4.748 3.879 5.973 -0.4106 0.1096 0.8129 37POPC O11 2112 4.622 4.059 5.892 0.0109 -0.8656 0.0324 37POPC C1 2113 4.716 4.083 5.792 -0.2312 0.1455 0.1055 37POPC HA 2114 4.769 3.986 5.781 -0.9295 -0.1839 -0.4611 37POPC HB 2115 4.788 4.160 5.827 0.8052 -1.2113 1.0624 37POPC C2 2116 4.652 4.116 5.656 -0.4423 -0.4641 0.0648 37POPC HS 2117 4.558 4.174 5.667 0.5628 1.3521 -0.6324 37POPC O21 2118 4.637 4.002 5.573 0.0517 0.5267 -0.0912 37POPC C21 2119 4.522 3.935 5.585 0.2659 -0.3135 -0.1368 37POPC O22 2120 4.434 3.961 5.669 0.1190 -0.2635 -0.4776 37POPC C22 2121 4.522 3.823 5.476 0.2184 -0.2676 0.2587 37POPC H2R 2122 4.481 3.730 5.520 0.2773 -0.8393 -0.8343 37POPC H2S 2123 4.628 3.796 5.455 -0.3375 -2.9744 0.5877 37POPC C3 2124 4.742 4.215 5.582 -0.2087 -0.0528 -0.1347 37POPC HX 2125 4.788 4.289 5.651 -0.7064 0.5435 -0.4402 37POPC HY 2126 4.676 4.278 5.519 -0.0160 0.3912 0.1071 37POPC O31 2127 4.843 4.152 5.493 -0.4643 -0.4734 -0.0215 37POPC C31 2128 4.820 4.153 5.363 0.7697 -0.0735 0.2485 37POPC O32 2129 4.727 4.212 5.305 0.0959 0.2086 -0.1420 37POPC C32 2130 4.923 4.067 5.290 0.4347 0.3627 0.2724 37POPC H2X 2131 4.953 3.977 5.348 -0.4709 0.6239 1.1880 37POPC H2Y 2132 5.022 4.118 5.293 0.1234 1.0659 -0.6935 37POPC C23 2133 4.439 3.857 5.355 0.5238 0.0466 -0.1451 37POPC H3R 2134 4.477 3.931 5.281 -1.4717 1.4853 0.1887 37POPC H3S 2135 4.342 3.903 5.380 0.3934 0.0519 -0.6452 37POPC C24 2136 4.407 3.733 5.278 -0.4122 0.4672 -0.0214 37POPC H4R 2137 4.390 3.652 5.352 1.3540 -1.7924 -1.9228 37POPC H4S 2138 4.494 3.690 5.223 -0.0966 -0.9433 1.5036 37POPC C25 2139 4.290 3.749 5.188 0.1379 -0.3759 -0.4450 37POPC H5R 2140 4.290 3.844 5.132 2.1795 0.1199 0.3258 37POPC H5S 2141 4.203 3.731 5.255 -1.1307 -2.1761 -2.4315 37POPC C26 2142 4.277 3.645 5.075 1.2331 -0.2086 0.4943 37POPC H6R 2143 4.368 3.647 5.011 1.8054 -1.1899 1.2393 37POPC H6S 2144 4.195 3.649 5.001 -0.0046 -3.3212 1.5359 37POPC C27 2145 4.277 3.502 5.122 -0.4232 -0.0368 0.0340 37POPC H7R 2146 4.185 3.478 5.180 -1.0555 1.1901 -0.4363 37POPC H7S 2147 4.358 3.488 5.197 -0.0560 -1.3653 -0.5686 37POPC C28 2148 4.284 3.391 5.013 -0.0775 -0.0023 0.3193 37POPC H8R 2149 4.187 3.397 4.960 1.4499 0.5021 -2.6502 37POPC H8S 2150 4.262 3.293 5.060 -2.2432 -0.1475 -0.8681 37POPC C29 2151 4.405 3.398 4.917 0.2987 0.2942 0.4265 37POPC H91 2152 4.507 3.390 4.959 -0.1998 -1.0425 1.4598 37POPC C210 2153 4.400 3.399 4.786 0.0765 0.2679 -0.0915 37POPC H101 2154 4.494 3.400 4.729 -0.3974 0.7630 -0.8786 37POPC C211 2155 4.292 3.409 4.690 -0.7579 -0.2598 0.5730 37POPC H11R 2156 4.308 3.489 4.615 -1.1295 -1.6124 -0.9974 37POPC H11S 2157 4.193 3.430 4.735 -1.4562 1.0046 -1.4503 37POPC C212 2158 4.277 3.296 4.588 0.5176 -0.0692 -0.8283 37POPC H12R 2159 4.174 3.300 4.547 -0.0364 -0.7524 0.4296 37POPC H12S 2160 4.282 3.194 4.633 -0.7405 -0.5575 -1.7340 37POPC C213 2161 4.374 3.296 4.467 0.5175 0.0119 0.5116 37POPC H13R 2162 4.376 3.383 4.397 -2.6109 -1.6521 -1.9034 37POPC H13S 2163 4.328 3.219 4.402 1.2197 1.0275 -1.2692 37POPC C214 2164 4.520 3.257 4.492 0.8219 -0.3932 0.2403 37POPC H14R 2165 4.534 3.173 4.563 -0.4960 -0.4988 0.4106 37POPC H14S 2166 4.558 3.350 4.541 -2.9448 1.0627 0.7781 37POPC C215 2167 4.593 3.238 4.365 -0.3143 0.0094 0.5662 37POPC H15R 2168 4.700 3.249 4.394 -0.5841 -0.9407 2.0539 37POPC H15S 2169 4.566 3.310 4.284 -2.7070 -0.9349 0.4326 37POPC C216 2170 4.575 3.091 4.314 -0.1363 -0.0214 0.2516 37POPC H16R 2171 4.470 3.059 4.324 -0.4918 1.3285 1.1525 37POPC H16S 2172 4.627 3.030 4.391 -2.9762 -1.1208 1.4278 37POPC C217 2173 4.626 3.055 4.167 -0.4354 0.4771 -0.2057 37POPC H17R 2174 4.736 3.059 4.153 -0.4743 0.4586 -0.5089 37POPC H17S 2175 4.577 3.119 4.091 -1.9753 0.3471 0.6335 37POPC C218 2176 4.590 2.909 4.150 0.0081 0.4033 -0.1382 37POPC H18R 2177 4.619 2.875 4.049 -1.9187 0.6502 -0.8024 37POPC H18S 2178 4.481 2.908 4.170 0.2143 1.2813 1.2330 37POPC H18T 2179 4.632 2.842 4.228 -0.0970 -0.9114 -1.1943 37POPC C33 2180 4.890 4.046 5.144 -0.2254 0.7992 -0.5180 37POPC H3X 2181 4.823 4.128 5.108 0.2739 0.6621 -1.8267 37POPC H3Y 2182 4.846 3.945 5.126 -0.3706 0.9265 -0.8987 37POPC C34 2183 5.024 4.052 5.059 0.0359 0.0898 0.2619 37POPC H4X 2184 5.085 3.963 5.083 1.4879 1.3215 1.3804 37POPC H4Y 2185 5.083 4.144 5.078 2.8024 -1.6701 0.6927 37POPC C35 2186 4.987 4.030 4.911 0.2183 0.4596 -0.2217 37POPC H5X 2187 4.918 4.108 4.871 -1.3700 -0.4899 0.5560 37POPC H5Y 2188 4.929 3.935 4.909 -4.0700 2.8067 0.7540 37POPC C36 2189 5.111 4.043 4.825 -0.0639 -0.2825 0.0578 37POPC H6X 2190 5.181 3.958 4.846 0.1684 -0.6533 -1.9831 37POPC H6Y 2191 5.152 4.145 4.839 0.9888 -0.3375 -2.1141 37POPC C37 2192 5.087 4.032 4.673 0.2681 -0.4632 -0.5722 37POPC H7X 2193 4.993 4.085 4.648 1.2788 0.9568 -1.5313 37POPC H7Y 2194 5.055 3.928 4.652 -0.0719 -0.7375 1.1224 37POPC C38 2195 5.195 4.090 4.590 -0.3528 0.3113 -0.3215 37POPC H8X 2196 5.296 4.082 4.635 0.8754 0.3335 -2.8795 37POPC H8Y 2197 5.176 4.198 4.570 0.9833 0.5968 -0.1101 37POPC C39 2198 5.195 4.042 4.443 0.2807 -0.1487 -1.2666 37POPC H9X 2199 5.096 4.048 4.394 0.0192 -0.1473 -0.7401 37POPC H9Y 2200 5.217 3.933 4.452 -0.4986 -0.1684 0.9410 37POPC C310 2201 5.299 4.111 4.352 0.1279 -0.1574 0.1027 37POPC H10X 2202 5.399 4.107 4.400 0.0740 -0.6110 0.1737 37POPC H10Y 2203 5.262 4.216 4.339 -0.1358 -0.4900 -2.4669 37POPC C311 2204 5.309 4.043 4.217 0.4003 0.1254 0.0579 37POPC H11X 2205 5.329 3.937 4.245 0.4880 -0.3375 -1.6456 37POPC H11Y 2206 5.397 4.087 4.166 -0.4303 2.2817 0.3856 37POPC C312 2207 5.184 4.056 4.122 0.0811 0.5875 0.1984 37POPC H12X 2208 5.158 4.164 4.114 1.1176 0.9277 1.1225 37POPC H12Y 2209 5.100 3.990 4.154 -0.5451 0.3326 -1.8519 37POPC C313 2210 5.231 3.998 3.989 -0.3175 -0.9247 -0.1646 37POPC H13X 2211 5.266 3.893 3.996 -1.4451 -1.2427 1.0756 37POPC H13Y 2212 5.315 4.063 3.957 0.6353 -1.7846 0.5380 37POPC C314 2213 5.119 4.006 3.885 -0.3178 0.2230 -0.2292 37POPC H14X 2214 5.079 4.109 3.866 -1.2225 0.1166 0.9979 37POPC H14Y 2215 5.034 3.943 3.917 0.9131 -0.2234 2.3799 37POPC C315 2216 5.168 3.943 3.751 0.2672 0.1290 -0.4674 37POPC H15X 2217 5.220 3.852 3.786 -1.1936 -0.4366 0.3324 37POPC H15Y 2218 5.249 4.011 3.717 0.9851 -0.2581 0.4478 37POPC C316 2219 5.059 3.925 3.651 -0.5760 0.1959 -0.6268 37POPC H16X 2220 5.091 3.847 3.578 0.4441 -0.4113 0.4355 37POPC H16Y 2221 5.042 4.021 3.596 -0.4964 0.7749 0.3441 37POPC H16Z 2222 4.964 3.897 3.700 0.9233 -0.7835 1.8710 38POPC N 2223 3.052 2.167 5.958 -0.1504 -0.5658 0.4002 38POPC C12 2224 3.150 2.043 5.946 0.2022 -0.0436 0.4746 38POPC H12A 2225 3.091 1.962 5.986 -0.7676 0.1908 -0.4475 38POPC H12B 2226 3.236 2.059 6.009 -0.8407 -0.9939 2.2113 38POPC C13 2227 3.134 2.290 5.955 0.0312 1.3583 -0.3363 38POPC H13A 2228 3.212 2.275 6.029 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2246 3.194 2.060 5.527 -0.4840 -0.3577 -0.6089 38POPC C1 2247 3.252 1.961 5.443 -0.2227 -0.3181 0.2166 38POPC HA 2248 3.179 1.880 5.424 2.1681 -2.2951 -1.2830 38POPC HB 2249 3.347 1.920 5.485 0.7438 0.1415 -1.4131 38POPC C2 2250 3.287 2.013 5.303 0.1435 -0.0631 -0.3789 38POPC HS 2251 3.273 1.933 5.227 -1.1226 -0.3937 0.1873 38POPC O21 2252 3.427 2.057 5.293 0.1612 -0.3558 0.2616 38POPC C21 2253 3.519 1.962 5.293 0.0666 -0.1151 -0.2902 38POPC O22 2254 3.490 1.842 5.310 -0.2220 0.0289 -0.1108 38POPC C22 2255 3.659 2.017 5.274 0.1432 0.3450 0.1398 38POPC H2R 2256 3.705 2.015 5.375 -0.9441 1.1607 0.6705 38POPC H2S 2257 3.647 2.124 5.245 0.6914 0.7142 1.2392 38POPC C3 2258 3.190 2.125 5.262 -0.0472 0.1023 -0.3352 38POPC HX 2259 3.201 2.213 5.328 2.5081 0.6479 -1.3896 38POPC HY 2260 3.086 2.092 5.283 -0.3596 0.7430 -0.8370 38POPC O31 2261 3.192 2.161 5.124 -0.7217 -0.1105 0.0194 38POPC C31 2262 3.292 2.254 5.095 0.3747 -0.1967 -0.2374 38POPC O32 2263 3.344 2.323 5.183 0.9285 0.0748 0.3533 38POPC C32 2264 3.348 2.236 4.952 0.4594 -1.0186 0.9477 38POPC H2X 2265 3.266 2.227 4.877 0.0459 -0.3588 1.3121 38POPC H2Y 2266 3.405 2.141 4.945 -0.1608 -1.3153 -0.9306 38POPC C23 2267 3.755 1.933 5.188 -0.4176 -0.4543 0.5857 38POPC H3R 2268 3.748 1.823 5.196 -1.0384 -0.4977 -0.3743 38POPC H3S 2269 3.858 1.954 5.225 0.4112 -0.5458 -1.5457 38POPC C24 2270 3.748 1.959 5.037 -0.5656 0.2249 0.7525 38POPC H4R 2271 3.778 2.064 5.017 2.2556 -0.3966 1.3736 38POPC H4S 2272 3.639 1.957 5.015 -0.1652 -0.1214 -1.4545 38POPC C25 2273 3.830 1.858 4.958 0.0930 0.0906 0.4231 38POPC H5R 2274 3.906 1.813 5.026 -1.3686 -0.9031 1.4403 38POPC H5S 2275 3.869 1.904 4.864 -0.9741 -0.4490 -0.3044 38POPC C26 2276 3.747 1.740 4.912 -0.3578 -0.2911 -0.2001 38POPC H6R 2277 3.667 1.773 4.842 -1.1340 -1.4466 0.1103 38POPC H6S 2278 3.697 1.693 4.999 2.0921 -2.3580 0.2182 38POPC C27 2279 3.826 1.637 4.828 -0.1138 -0.1909 0.2893 38POPC H7R 2280 3.752 1.556 4.819 -1.5519 1.1452 -0.2696 38POPC H7S 2281 3.909 1.593 4.888 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H14R 2299 4.034 1.950 4.081 -0.6388 2.1083 -0.0749 38POPC H14S 2300 3.849 1.958 4.088 -0.0440 -0.8150 -2.9414 38POPC C215 2301 3.919 1.785 3.987 -0.0962 -0.4561 0.0488 38POPC H15R 2302 3.829 1.725 4.012 -1.1228 1.2349 0.6062 38POPC H15S 2303 4.014 1.728 3.992 0.1415 -0.1604 -0.9543 38POPC C216 2304 3.897 1.843 3.849 0.0950 0.6433 -0.4187 38POPC H16R 2305 3.982 1.901 3.809 0.9773 -1.0159 -1.0588 38POPC H16S 2306 3.804 1.903 3.841 -0.3261 -0.1123 -1.3752 38POPC C217 2307 3.870 1.725 3.742 0.0793 0.1055 -0.4989 38POPC H17R 2308 3.760 1.713 3.743 -0.3847 3.4902 -0.0175 38POPC H17S 2309 3.919 1.638 3.792 -0.4000 -0.9291 -1.7828 38POPC C218 2310 3.920 1.761 3.603 0.5772 -0.2338 -0.1126 38POPC H18R 2311 3.871 1.850 3.559 0.9874 -1.3224 -3.0514 38POPC H18S 2312 3.893 1.675 3.537 0.7563 -0.7168 0.4382 38POPC H18T 2313 4.029 1.780 3.589 0.4830 -1.1003 -2.4264 38POPC C33 2314 3.446 2.354 4.922 -0.2440 -0.4946 1.3924 38POPC H3X 2315 3.527 2.358 4.997 0.8958 -0.5017 0.1885 38POPC H3Y 2316 3.379 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3.793 1.2674 -0.6734 0.1871 38POPC H15Y 2352 3.504 2.946 3.685 -0.1686 0.8131 -0.9618 38POPC C316 2353 3.664 3.055 3.596 -0.3909 -0.1568 0.0653 38POPC H16X 2354 3.727 2.975 3.551 -1.4201 -1.5639 1.0447 38POPC H16Y 2355 3.732 3.135 3.631 -3.9147 2.2024 2.1940 38POPC H16Z 2356 3.604 3.095 3.511 -0.5803 0.2419 0.3845 39POPC N 2357 0.019 4.509 5.326 0.4603 -0.4242 0.3120 39POPC C12 2358 6.459 4.476 5.465 0.4996 0.2046 0.1485 39POPC H12A 2359 6.357 4.510 5.477 0.7801 1.0403 0.2128 39POPC H12B 2360 0.021 4.534 5.541 0.3107 0.1806 0.2941 39POPC C13 2361 0.156 4.469 5.291 0.0798 -0.1103 -0.7006 39POPC H13A 2362 0.230 4.501 5.364 -2.0855 0.7882 1.2135 39POPC H13B 2363 0.173 4.363 5.293 0.7081 -0.0674 2.9457 39POPC H13C 2364 0.189 4.503 5.194 -0.7255 -2.1690 -1.7424 39POPC C14 2365 6.421 4.445 5.219 -0.1029 0.0126 0.3360 39POPC H14A 2366 6.324 4.491 5.214 0.0694 0.6114 1.8981 39POPC H14B 2367 6.464 4.474 5.124 -2.3455 -1.5497 -1.2599 39POPC H14C 2368 6.425 4.338 5.236 -1.4640 0.1473 1.6720 39POPC C15 2369 0.022 4.656 5.296 -0.0362 -0.2540 0.4873 39POPC H15A 2370 6.417 4.709 5.303 -0.2907 -0.5293 -0.6357 39POPC H15B 2371 0.054 4.681 5.196 -1.4637 -0.4129 -0.0292 39POPC H15C 2372 0.092 4.694 5.369 0.5476 0.6073 -0.4888 39POPC C11 2373 6.458 4.332 5.512 0.5202 -0.7132 -0.8651 39POPC H11A 2374 0.061 4.320 5.572 0.4510 -0.2296 -0.6589 39POPC H11B 2375 6.470 4.257 5.430 -0.2459 0.0869 -1.7389 39POPC P 2376 6.199 4.301 5.551 -0.2695 0.0734 -0.0168 39POPC O13 2377 6.175 4.449 5.541 0.7453 0.2466 0.3263 39POPC O14 2378 6.112 4.220 5.636 -0.6066 -0.5739 1.0748 39POPC O12 2379 6.352 4.292 5.597 0.2308 -0.3015 -0.0543 39POPC O11 2380 6.192 4.236 5.418 -0.1230 0.2311 -0.2239 39POPC C1 2381 6.208 4.092 5.401 0.2009 0.1291 0.3126 39POPC HA 2382 6.116 4.038 5.429 -0.1256 0.8771 0.7054 39POPC HB 2383 6.294 4.055 5.461 -0.4211 -2.4352 -0.2503 39POPC C2 2384 6.224 4.057 5.254 0.3078 -0.2824 0.1823 39POPC HS 2385 6.211 3.948 5.238 -0.4254 -0.0978 -0.5409 39POPC O21 2386 6.354 4.102 5.217 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0.122 3.943 4.949 -0.0208 0.5318 -0.7580 39POPC H4R 2405 0.069 3.855 4.990 -0.4770 -0.1415 -2.6676 39POPC H4S 2406 0.231 3.934 4.966 0.1183 1.4371 -1.0654 39POPC C25 2407 0.088 3.945 4.799 -0.8322 -0.5672 -0.7214 39POPC H5R 2408 0.141 4.033 4.756 2.6061 -2.5704 -0.9762 39POPC H5S 2409 6.470 3.961 4.775 -0.3108 -1.1199 -3.7090 39POPC C26 2410 0.132 3.814 4.736 0.4367 0.2118 -0.1233 39POPC H6R 2411 0.066 3.745 4.792 -3.1462 2.2683 -1.4822 39POPC H6S 2412 0.239 3.788 4.750 0.3571 -0.6551 -0.9900 39POPC C27 2413 0.088 3.808 4.587 -0.3656 -0.2383 0.9242 39POPC H7R 2414 0.127 3.891 4.524 -1.2080 -0.7880 -0.3686 39POPC H7S 2415 6.467 3.820 4.593 -0.3866 -0.1815 0.4444 39POPC C28 2416 0.131 3.667 4.534 0.0247 1.0803 0.0770 39POPC H8R 2417 0.061 3.597 4.583 1.9410 1.0816 3.0957 39POPC H8S 2418 0.232 3.634 4.567 -0.4276 1.6512 2.1299 39POPC C29 2419 0.110 3.664 4.388 0.7488 -0.4796 0.1164 39POPC H91 2420 0.191 3.723 4.342 -0.6780 2.2946 0.9422 39POPC C210 2421 6.487 3.626 4.318 0.7107 0.2455 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39POPC C36 2457 5.754 4.353 4.517 0.1577 0.3923 0.4346 39POPC H6X 2458 5.832 4.425 4.485 -1.3222 2.1419 0.5898 39POPC H6Y 2459 5.725 4.402 4.613 -2.6882 1.0801 -0.6822 39POPC C37 2460 5.627 4.357 4.431 -0.3735 -0.1247 -0.1161 39POPC H7X 2461 5.558 4.274 4.459 0.5077 0.1630 3.3576 39POPC H7Y 2462 5.653 4.355 4.323 -0.5683 2.0707 -0.2391 39POPC C38 2463 5.545 4.492 4.450 -0.4317 -0.2358 0.2337 39POPC H8X 2464 5.609 4.582 4.445 -0.2645 -0.4045 -1.3388 39POPC H8Y 2465 5.494 4.484 4.548 -0.2521 -1.6749 0.2313 39POPC C39 2466 5.422 4.504 4.349 0.4781 0.2380 -0.3004 39POPC H9X 2467 5.352 4.578 4.395 0.4114 -1.0169 1.7377 39POPC H9Y 2468 5.372 4.406 4.356 0.7471 0.0893 -0.4511 39POPC C310 2469 5.455 4.537 4.202 -0.7859 -0.0336 -0.3031 39POPC H10X 2470 5.364 4.555 4.141 -0.0322 1.0500 -1.1369 39POPC H10Y 2471 5.523 4.462 4.156 -1.4985 0.2916 -1.9686 39POPC C311 2472 5.521 4.677 4.176 -0.1340 0.1584 -0.2549 39POPC H11X 2473 5.617 4.668 4.232 -0.4187 -3.1296 -0.0954 39POPC H11Y 2474 5.467 4.765 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-0.2153 -0.1287 40POPC C12 2492 3.679 5.233 5.895 -0.4607 0.4003 -0.3871 40POPC H12A 2493 3.633 5.137 5.913 -0.5145 0.2352 -1.3360 40POPC H12B 2494 3.717 5.231 5.794 -0.5846 3.2057 -0.5686 40POPC C13 2495 3.876 5.101 5.976 0.1881 -0.4133 1.3244 40POPC H13A 2496 3.928 5.097 5.881 -0.9688 -0.3287 0.6726 40POPC H13B 2497 3.945 5.103 6.059 0.4141 1.5257 1.1353 40POPC H13C 2498 3.813 5.014 5.970 -2.2408 1.3331 0.2242 40POPC C14 2499 3.892 5.345 5.961 -0.3886 -0.0355 -0.2542 40POPC H14A 2500 3.842 5.440 5.949 -1.4473 -0.8790 -3.1997 40POPC H14B 2501 3.943 5.352 6.056 -1.7199 -2.0033 0.6981 40POPC H14C 2502 3.966 5.328 5.885 0.7529 -0.3375 0.8855 40POPC C15 2503 3.748 5.241 6.133 0.1474 0.3027 -0.3259 40POPC H15A 2504 3.682 5.157 6.147 -0.8508 1.0036 -0.7130 40POPC H15B 2505 3.687 5.324 6.164 -2.4966 -1.2530 -1.0557 40POPC H15C 2506 3.831 5.231 6.201 1.2383 0.5390 -1.5576 40POPC C11 2507 3.585 5.351 5.904 -0.1965 0.1680 -0.1279 40POPC H11A 2508 3.545 5.347 6.008 -0.2328 0.1575 -0.1420 40POPC H11B 2509 3.495 5.334 5.842 0.7256 0.9823 -1.7345 40POPC P 2510 3.651 5.548 5.747 -0.2468 0.3679 0.2710 40POPC O13 2511 3.774 5.632 5.743 -0.2386 0.2204 0.1197 40POPC O14 2512 3.522 5.623 5.746 -0.6676 -0.3520 0.1736 40POPC O12 2513 3.651 5.474 5.881 0.6065 -0.1710 -0.9057 40POPC O11 2514 3.658 5.431 5.631 -0.5124 0.2036 0.0217 40POPC C1 2515 3.664 5.473 5.497 -0.2152 0.3084 0.5405 40POPC HA 2516 3.590 5.554 5.483 -3.2224 -2.4519 -1.0028 40POPC HB 2517 3.622 5.391 5.435 -2.0633 0.8884 0.9765 40POPC C2 2518 3.814 5.494 5.444 1.2698 0.4529 -0.5878 40POPC HS 2519 3.854 5.576 5.506 -0.2074 0.9426 -0.2468 40POPC O21 2520 3.812 5.534 5.304 0.3756 0.2123 -0.3614 40POPC C21 2521 3.767 5.659 5.285 0.2904 0.5070 0.7829 40POPC O22 2522 3.745 5.735 5.379 -1.0593 -0.8293 0.5242 40POPC C22 2523 3.750 5.700 5.136 -0.5730 -0.0809 0.0119 40POPC H2R 2524 3.848 5.702 5.084 0.0219 2.1378 1.1196 40POPC H2S 2525 3.716 5.805 5.138 -1.1537 -0.2787 1.0762 40POPC C3 2526 3.894 5.367 5.472 -0.4741 0.4740 -0.3103 40POPC HX 2527 3.892 5.357 5.582 1.6875 -0.3944 -0.3022 40POPC HY 2528 4.003 5.380 5.451 -0.3267 -0.2705 -0.0351 40POPC O31 2529 3.850 5.253 5.402 -0.1220 -0.0039 0.5731 40POPC C31 2530 3.912 5.147 5.435 0.4737 0.9091 0.6950 40POPC O32 2531 3.995 5.143 5.528 -0.4422 -0.4510 0.1157 40POPC C32 2532 3.838 5.028 5.368 -0.9396 -0.4825 -0.2624 40POPC H2X 2533 3.814 5.045 5.260 -0.4837 0.0527 -0.2827 40POPC H2Y 2534 3.744 5.014 5.425 -0.3600 0.7546 1.0702 40POPC C23 2535 3.655 5.612 5.056 0.3509 0.3735 -0.9331 40POPC H3R 2536 3.562 5.592 5.114 0.6642 -0.5957 -0.7468 40POPC H3S 2537 3.699 5.510 5.054 -0.3091 -0.2668 4.0455 40POPC C24 2538 3.628 5.662 4.916 0.2534 -0.4907 0.4754 40POPC H4R 2539 3.721 5.710 4.879 1.1525 -1.2389 1.7027 40POPC H4S 2540 3.558 5.748 4.923 0.8243 -0.0836 1.2717 40POPC C25 2541 3.586 5.557 4.808 -0.8403 -0.2112 -0.0677 40POPC H5R 2542 3.479 5.530 4.813 -0.6253 -1.2659 -0.8228 40POPC H5S 2543 3.657 5.471 4.813 0.4596 0.7512 -1.1049 40POPC C26 2544 3.611 5.620 4.664 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H12S 2562 3.806 5.643 3.989 0.2953 -0.0753 -0.6945 40POPC C213 2563 3.730 5.461 3.919 -0.6351 -0.3124 -0.6225 40POPC H13R 2564 3.657 5.505 3.847 0.2624 -0.0004 -1.3600 40POPC H13S 2565 3.679 5.374 3.965 -0.6195 0.4231 0.8508 40POPC C214 2566 3.851 5.428 3.834 0.1794 -0.1597 -0.6243 40POPC H14R 2567 3.934 5.412 3.907 -0.1199 0.0046 -0.2409 40POPC H14S 2568 3.880 5.520 3.779 0.3050 0.9601 1.1986 40POPC C215 2569 3.836 5.314 3.743 0.2360 -0.1971 1.2272 40POPC H15R 2570 3.846 5.223 3.807 -1.1683 -2.0434 -1.0199 40POPC H15S 2571 3.923 5.317 3.673 -0.3183 2.7875 0.5492 40POPC C216 2572 3.698 5.296 3.664 -0.4527 0.0986 0.6758 40POPC H16R 2573 3.680 5.392 3.612 0.2762 0.1386 0.4960 40POPC H16S 2574 3.615 5.262 3.730 -1.3157 -0.5654 -0.7086 40POPC C217 2575 3.702 5.186 3.553 -0.1677 -0.1144 0.0051 40POPC H17R 2576 3.754 5.218 3.460 0.2509 -1.7927 -0.3662 40POPC H17S 2577 3.596 5.159 3.534 -0.8950 0.7011 2.4775 40POPC C218 2578 3.766 5.056 3.605 0.5139 -0.5521 0.2935 40POPC H18R 2579 3.875 5.064 3.625 0.3941 -2.4487 2.0716 40POPC H18S 2580 3.757 4.994 3.514 0.8529 -0.4263 0.1704 40POPC H18T 2581 3.718 5.012 3.695 -0.4925 0.8248 0.4591 40POPC C33 2582 3.924 4.903 5.387 0.0406 0.1071 0.1631 40POPC H3X 2583 3.959 4.908 5.492 -1.6153 0.0624 0.7444 40POPC H3Y 2584 4.021 4.907 5.332 -0.2670 -0.2942 -0.4200 40POPC C34 2585 3.855 4.768 5.367 0.3465 0.2610 0.8100 40POPC H4X 2586 3.760 4.767 5.424 -0.2085 -0.4695 -0.0879 40POPC H4Y 2587 3.925 4.697 5.416 -0.0094 1.4608 3.1651 40POPC C35 2588 3.833 4.722 5.220 0.1521 0.6618 -0.0166 40POPC H5X 2589 3.808 4.805 5.151 1.2293 -0.2283 -1.5413 40POPC H5Y 2590 3.759 4.640 5.210 0.8720 0.0005 -0.0556 40POPC C36 2591 3.959 4.663 5.155 0.4097 0.6082 -0.0799 40POPC H6X 2592 4.000 4.580 5.217 -1.3527 -1.0410 -1.0462 40POPC H6Y 2593 4.041 4.738 5.149 0.8206 0.4284 2.1890 40POPC C37 2594 3.937 4.605 5.014 -0.2448 0.0214 0.0523 40POPC H7X 2595 3.883 4.682 4.955 -0.3027 -0.3147 -0.3419 40POPC H7Y 2596 3.872 4.516 5.031 -0.3904 0.5388 2.5334 40POPC C38 2597 4.062 4.561 4.952 0.4563 -0.2249 -0.1269 40POPC H8X 2598 4.139 4.542 5.029 0.6105 0.0485 -0.2154 40POPC H8Y 2599 4.089 4.638 4.876 -5.0337 0.7530 -1.5785 40POPC C39 2600 4.050 4.426 4.869 1.1630 0.0992 0.0706 40POPC H9X 2601 4.013 4.351 4.943 0.3989 -0.6120 -1.0036 40POPC H9Y 2602 4.153 4.406 4.835 1.6474 2.0889 0.2628 40POPC C310 2603 3.955 4.433 4.746 0.0757 0.5127 -0.2986 40POPC H10X 2604 3.973 4.530 4.694 -0.8164 -0.3808 -2.3714 40POPC H10Y 2605 3.850 4.433 4.782 0.4642 2.3681 0.9945 40POPC C311 2606 3.989 4.332 4.639 0.8520 -0.1595 0.6942 40POPC H11X 2607 3.957 4.234 4.682 -2.3135 -0.0235 -1.0756 40POPC H11Y 2608 4.099 4.325 4.625 1.0517 -1.8316 2.6017 40POPC C312 2609 3.909 4.362 4.505 -0.0062 0.2306 -0.0514 40POPC H12X 2610 3.913 4.470 4.483 -1.0476 -0.2174 -2.7370 40POPC H12Y 2611 3.801 4.339 4.513 0.1103 0.1386 1.6354 40POPC C313 2612 3.948 4.294 4.374 -0.2273 0.3425 -0.1557 40POPC H13X 2613 4.038 4.345 4.332 -1.1789 1.9018 -0.3531 40POPC H13Y 2614 3.861 4.307 4.306 0.1386 -2.1905 -1.2303 40POPC C314 2615 3.979 4.147 4.394 0.6115 0.1742 0.4571 40POPC H14X 2616 4.046 4.128 4.480 0.0439 1.5359 1.2321 40POPC H14Y 2617 4.035 4.117 4.303 -1.4120 1.1784 -1.2156 40POPC C315 2618 3.846 4.066 4.418 0.2071 -0.2648 0.3313 40POPC H15X 2619 3.818 4.065 4.525 0.7870 0.9595 0.5099 40POPC H15Y 2620 3.873 3.960 4.398 0.3265 0.0776 -1.5117 40POPC C316 2621 3.724 4.102 4.322 -0.0112 -0.2067 0.1239 40POPC H16X 2622 3.676 4.200 4.347 -2.2772 -0.9987 -0.8336 40POPC H16Y 2623 3.652 4.021 4.345 0.6417 -0.5064 1.1883 40POPC H16Z 2624 3.749 4.100 4.214 -2.0121 2.9164 -0.5215 41POPC N 2625 0.097 6.337 5.370 -0.4927 0.0418 -0.2883 41POPC C12 2626 0.043 6.351 5.230 1.0994 0.1305 0.5264 41POPC H12A 2627 0.092 6.423 5.166 -2.4162 1.8330 -0.5042 41POPC H12B 2628 6.430 6.385 5.240 0.4637 -1.6336 0.3347 41POPC C13 2629 6.486 6.264 5.460 0.0137 -0.2838 0.3147 41POPC H13A 2630 0.038 6.229 5.553 0.3081 2.1052 1.1347 41POPC H13B 2631 6.405 6.326 5.495 -0.8641 -1.3896 0.3199 41POPC H13C 2632 6.441 6.189 5.396 0.4697 0.5598 -1.0411 41POPC C14 2633 0.228 6.263 5.385 -0.0762 -0.3890 0.3200 41POPC H14A 2634 0.246 6.244 5.489 0.0058 -1.4113 0.1325 41POPC H14B 2635 0.220 6.166 5.339 1.5733 -0.8038 0.8415 41POPC H14C 2636 0.310 6.318 5.340 -0.3504 0.2323 0.5749 41POPC C15 2637 0.121 6.471 5.440 -0.2861 -0.0914 0.3627 41POPC H15A 2638 0.028 0.035 5.456 0.3240 1.1889 -0.2264 41POPC H15B 2639 0.183 0.047 5.381 -1.9079 -0.6677 -2.1290 41POPC H15C 2640 0.155 6.455 5.541 -1.3397 -1.2977 0.5565 41POPC C11 2641 0.045 6.226 5.146 -0.1783 0.6210 0.6306 41POPC H11A 2642 6.484 6.248 5.049 0.3734 1.5297 0.5375 41POPC H11B 2643 6.488 6.138 5.196 0.6638 -1.3513 -1.8608 41POPC P 2644 0.271 6.287 5.026 -0.1288 -0.3263 0.0132 41POPC O13 2645 0.404 6.285 5.091 0.1183 0.1385 0.9974 41POPC O14 2646 0.203 6.419 5.009 0.2743 -0.0008 0.8201 41POPC O12 2647 0.181 6.184 5.112 0.4008 0.3713 -0.1897 41POPC O11 2648 0.289 6.229 4.879 0.5077 -0.0163 -0.4457 41POPC C1 2649 0.236 6.093 4.859 0.1403 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4.370 -0.0186 -0.8064 2.4105 41POPC H2Y 2668 6.441 5.809 4.372 0.6817 0.6727 -0.1107 41POPC C23 2669 0.054 6.438 4.460 0.4437 -0.1281 0.9265 41POPC H3R 2670 6.450 0.008 4.449 1.1957 1.1039 1.0637 41POPC H3S 2671 0.072 6.374 4.371 2.6606 0.1443 1.1314 41POPC C24 2672 0.163 0.058 4.457 -0.1731 -0.0418 0.2895 41POPC H4R 2673 0.264 0.011 4.454 0.3637 0.6071 4.0194 41POPC H4S 2674 0.150 0.117 4.550 -0.0942 0.0384 0.2499 41POPC C25 2675 0.138 0.158 4.343 -0.3118 0.3807 -0.9197 41POPC H5R 2676 0.234 0.207 4.315 -1.0637 1.9116 -0.9145 41POPC H5S 2677 0.064 0.233 4.378 -0.3558 -0.6975 1.5391 41POPC C26 2678 0.094 0.094 4.205 -0.7313 0.0079 -0.1291 41POPC H6R 2679 0.064 0.171 4.130 -0.7734 -0.1285 -0.2533 41POPC H6S 2680 0.006 0.028 4.220 1.2549 -1.9979 4.3328 41POPC C27 2681 0.214 0.015 4.135 -0.2481 0.2721 0.4781 41POPC H7R 2682 0.242 6.419 4.201 -1.4935 -1.7782 -1.4548 41POPC H7S 2683 0.300 0.085 4.129 0.0193 -0.1470 -1.0374 41POPC C28 2684 0.177 6.439 3.997 0.1924 1.0683 -0.6179 41POPC H8R 2685 0.076 6.397 4.019 -0.7013 2.6588 -1.5630 41POPC H8S 2686 0.239 6.349 3.974 -1.5232 -0.7381 1.3170 41POPC C29 2687 0.174 0.042 3.879 0.2702 -0.2723 -0.0048 41POPC H91 2688 0.267 0.099 3.865 -0.0637 0.0416 -1.0510 41POPC C210 2689 0.063 0.062 3.803 0.6869 0.5570 -0.1181 41POPC H101 2690 0.065 0.131 3.718 -3.4110 1.2218 0.1588 41POPC C211 2691 6.419 6.484 3.815 -0.3107 0.1844 -0.4374 41POPC H11R 2692 6.354 0.078 3.782 1.5946 0.6672 -3.3563 41POPC H11S 2693 6.402 6.442 3.917 0.0304 0.7637 -0.1405 41POPC C212 2694 6.398 6.370 3.711 -0.2875 -0.1776 0.0108 41POPC H12R 2695 6.466 6.285 3.732 -0.6581 -0.4858 -0.0397 41POPC H12S 2696 6.409 6.422 3.613 -1.5177 0.5932 0.2621 41POPC C213 2697 6.267 6.303 3.718 0.5267 0.2557 -0.6736 41POPC H13R 2698 6.181 6.366 3.685 -0.5685 -1.0629 -0.4079 41POPC H13S 2699 6.252 6.267 3.822 0.6598 2.7973 0.2961 41POPC C214 2700 6.270 6.187 3.619 -0.5746 0.6658 0.4445 41POPC H14R 2701 6.365 6.132 3.634 -0.8009 0.7643 2.3854 41POPC H14S 2702 6.281 6.226 3.515 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2720 6.365 5.602 4.217 0.8043 1.4778 0.6878 41POPC H4Y 2721 6.345 5.433 4.295 -1.7750 0.1951 -0.8809 41POPC C35 2722 0.049 5.485 4.227 -0.4034 -0.1777 -0.1295 41POPC H5X 2723 0.086 5.395 4.281 -1.2670 -1.1004 -1.0295 41POPC H5Y 2724 0.127 5.563 4.240 0.1298 -0.2429 -2.4600 41POPC C36 2725 0.039 5.456 4.069 0.0703 0.4356 -0.6196 41POPC H6X 2726 0.001 5.552 4.027 -2.2374 -0.6125 -1.0940 41POPC H6Y 2727 6.441 5.389 4.049 -0.6811 1.6814 -1.6916 41POPC C37 2728 0.172 5.391 4.024 -0.1378 -0.0772 -0.0115 41POPC H7X 2729 0.155 5.345 3.924 0.0671 0.9916 -0.5456 41POPC H7Y 2730 0.188 5.304 4.092 1.7643 0.3911 0.2275 41POPC C38 2731 0.299 5.475 4.039 0.3880 0.1332 0.2399 41POPC H8X 2732 0.383 5.427 3.984 -0.0531 0.6037 -0.8599 41POPC H8Y 2733 0.319 5.479 4.148 -0.8398 0.6230 0.4609 41POPC C39 2734 0.287 5.616 3.978 -0.0091 0.3721 -0.1210 41POPC H9X 2735 0.199 5.672 4.015 0.8292 0.9420 1.0721 41POPC H9Y 2736 0.274 5.603 3.868 1.5188 0.7089 -0.3694 41POPC C310 2737 0.410 5.709 4.007 0.8147 0.0321 0.5335 41POPC H10X 2738 0.369 5.793 3.947 0.2723 -1.7050 -1.6816 41POPC H10Y 2739 0.502 5.667 3.960 1.5655 -2.2330 3.6848 41POPC C311 2740 0.434 5.736 4.156 -0.8362 0.4870 0.0869 41POPC H11X 2741 0.536 5.780 4.166 0.1963 -1.8497 0.6546 41POPC H11Y 2742 0.436 5.645 4.219 0.4354 1.7831 2.0190 41POPC C312 2743 0.340 5.836 4.224 -0.7138 -0.1228 0.5249 41POPC H12X 2744 0.386 5.857 4.323 0.5637 0.7702 -0.2234 41POPC H12Y 2745 0.249 5.774 4.238 1.4597 -3.7383 -0.0685 41POPC C313 2746 0.326 5.979 4.146 0.3531 0.6430 0.1872 41POPC H13X 2747 0.282 5.956 4.046 -0.3810 -1.2272 0.8867 41POPC H13Y 2748 0.430 6.013 4.130 0.3719 0.7114 0.4463 41POPC C314 2749 0.228 6.070 4.223 -0.4717 0.2284 -0.1108 41POPC H14X 2750 0.246 6.178 4.208 -1.2340 0.5744 1.2297 41POPC H14Y 2751 0.247 6.058 4.332 0.4111 -2.9237 -0.5162 41POPC C315 2752 0.076 6.058 4.191 -0.9042 -0.0812 -0.2667 41POPC H15X 2753 0.017 6.108 4.270 -1.4408 -1.7829 0.4584 41POPC H15Y 2754 0.059 5.951 4.213 -0.2685 -0.0279 0.5240 41POPC C316 2755 0.035 6.094 4.056 -0.4984 -0.3770 0.1790 41POPC H16X 2756 6.421 6.058 4.036 -0.2137 -2.0521 1.5243 41POPC H16Y 2757 0.105 6.050 3.981 0.4104 1.2650 0.0189 41POPC H16Z 2758 0.031 6.205 4.057 1.0399 -0.2686 -1.2118 42POPC N 2759 0.297 5.162 5.299 -0.0266 0.1694 -0.0278 42POPC C12 2760 0.438 5.108 5.279 -0.2978 -1.2517 -0.8430 42POPC H12A 2761 0.495 5.103 5.371 -0.4954 -3.0948 -0.7738 42POPC H12B 2762 0.489 5.178 5.215 0.1827 0.2125 1.0370 42POPC C13 2763 0.311 5.302 5.357 0.0503 0.1094 0.0385 42POPC H13A 2764 0.222 5.363 5.356 1.6772 2.7614 1.6994 42POPC H13B 2765 0.345 5.301 5.460 3.3419 -2.3163 -0.8940 42POPC H13C 2766 0.379 5.359 5.295 -0.3584 0.3017 -0.2393 42POPC C14 2767 0.239 5.178 5.166 1.1924 -0.0306 0.6969 42POPC H14A 2768 0.150 5.240 5.173 1.2751 0.5299 -2.0418 42POPC H14B 2769 0.313 5.222 5.101 2.5991 -1.7240 1.0901 42POPC H14C 2770 0.208 5.083 5.125 1.3182 0.6562 -1.1176 42POPC C15 2771 0.221 5.077 5.390 0.2001 0.2831 -0.2042 42POPC H15A 2772 0.279 5.044 5.474 -1.0180 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0.487 4.247 4.654 -0.7862 0.4378 -0.6186 42POPC C25 2809 0.292 4.210 4.573 0.2036 -0.0915 -0.0583 42POPC H5R 2810 0.273 4.313 4.536 2.8444 -0.2821 -2.2381 42POPC H5S 2811 0.194 4.161 4.593 -1.5755 3.2313 0.1587 42POPC C26 2812 0.362 4.135 4.460 0.2841 0.0003 0.5430 42POPC H6R 2813 0.362 4.024 4.470 0.9287 -0.0269 0.3047 42POPC H6S 2814 0.469 4.164 4.466 0.3036 0.1094 -0.2247 42POPC C27 2815 0.293 4.162 4.324 0.3164 0.6729 0.2081 42POPC H7R 2816 0.285 4.269 4.292 -0.3839 0.2717 -1.0178 42POPC H7S 2817 0.186 4.136 4.335 -0.6105 3.8266 -0.3420 42POPC C28 2818 0.344 4.082 4.204 -0.5023 0.0857 -0.1912 42POPC H8R 2819 0.437 4.135 4.174 -1.2662 1.8941 0.4514 42POPC H8S 2820 0.283 4.094 4.112 0.4787 -0.6290 -0.9622 42POPC C29 2821 0.384 3.935 4.217 0.4458 0.2942 -0.4629 42POPC H91 2822 0.440 3.912 4.309 -1.8860 -0.2077 0.9291 42POPC C210 2823 0.350 3.833 4.139 -0.1953 -0.0404 -0.1442 42POPC H101 2824 0.387 3.733 4.163 2.3559 0.9427 0.4001 42POPC C211 2825 0.261 3.842 4.011 0.1752 0.0779 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2843 0.597 3.546 3.549 0.0314 -0.6657 -0.9926 42POPC H17R 2844 0.604 3.656 3.565 -0.5862 -0.7089 -0.3707 42POPC H17S 2845 0.656 3.508 3.463 0.5404 -0.0838 -0.9086 42POPC C218 2846 0.652 3.464 3.669 -0.2037 0.4713 -0.0855 42POPC H18R 2847 0.761 3.484 3.677 0.2004 -2.1048 2.1469 42POPC H18S 2848 0.629 3.355 3.664 -1.8173 0.8264 -1.4612 42POPC H18T 2849 0.603 3.508 3.758 -0.1757 0.8262 -0.2436 42POPC C33 2850 0.903 4.557 4.637 0.1981 0.2689 0.7360 42POPC H3X 2851 0.856 4.457 4.626 0.9050 -0.1330 1.3293 42POPC H3Y 2852 1.011 4.559 4.660 0.1756 -1.2284 1.1063 42POPC C34 2853 0.885 4.621 4.502 -0.4177 0.1394 0.5656 42POPC H4X 2854 0.952 4.710 4.502 -1.7715 1.2392 -1.4739 42POPC H4Y 2855 0.782 4.647 4.470 0.2873 1.1219 -1.0800 42POPC C35 2856 0.941 4.524 4.388 0.5626 0.0439 0.2185 42POPC H5X 2857 0.896 4.425 4.408 0.4886 0.4936 2.6509 42POPC H5Y 2858 1.052 4.529 4.388 0.5575 0.4471 1.1405 42POPC C36 2859 0.899 4.566 4.248 -0.1999 0.5041 -0.3737 42POPC H6X 2860 0.796 4.609 4.251 -1.1603 -1.4676 -2.2003 42POPC H6Y 2861 0.891 4.473 4.188 0.8755 0.2355 -0.1141 42POPC C37 2862 1.009 4.656 4.172 -0.0051 -0.1030 -0.2574 42POPC H7X 2863 0.984 4.640 4.065 -0.8431 0.4948 -0.1628 42POPC H7Y 2864 1.104 4.609 4.205 0.8927 0.4943 -1.9036 42POPC C38 2865 1.023 4.809 4.192 -0.1030 -0.0813 0.5157 42POPC H8X 2866 1.126 4.834 4.159 -0.7906 0.8418 -1.0209 42POPC H8Y 2867 1.005 4.840 4.298 -2.1003 -0.3114 0.2863 42POPC C39 2868 0.924 4.886 4.101 -0.0380 -0.1580 0.2179 42POPC H9X 2869 0.827 4.831 4.097 -0.7627 1.1145 -0.4636 42POPC H9Y 2870 0.963 4.894 3.997 1.5310 0.4860 0.8307 42POPC C310 2871 0.892 5.025 4.153 -0.3850 0.0078 0.1867 42POPC H10X 2872 0.864 5.024 4.261 0.9772 -2.2067 0.5895 42POPC H10Y 2873 0.807 5.063 4.094 0.1607 -0.3989 -0.8796 42POPC C311 2874 1.019 5.124 4.142 0.1364 0.1065 0.0584 42POPC H11X 2875 1.104 5.077 4.196 1.4207 -1.3617 -3.0052 42POPC H11Y 2876 1.004 5.218 4.199 0.7083 0.0543 0.3053 42POPC C312 2877 1.075 5.168 4.004 -0.5132 0.1713 0.3794 42POPC H12X 2878 0.991 5.215 3.949 -1.0883 -0.4125 0.7256 42POPC H12Y 2879 1.109 5.081 3.944 0.6578 1.3141 -0.6479 42POPC C313 2880 1.194 5.266 4.022 0.6695 0.6514 -1.0905 42POPC H13X 2881 1.291 5.224 4.055 1.0804 1.6836 -0.9545 42POPC H13Y 2882 1.161 5.338 4.100 -3.1051 -3.5002 1.7092 42POPC C314 2883 1.216 5.348 3.899 -0.2640 -0.3213 0.6778 42POPC H14X 2884 1.123 5.385 3.850 1.4199 2.1154 -0.9466 42POPC H14Y 2885 1.284 5.293 3.830 0.5448 1.6413 -0.1707 42POPC C315 2886 1.302 5.473 3.930 -0.7492 0.0532 0.1231 42POPC H15X 2887 1.408 5.441 3.942 0.2720 3.0952 0.1669 42POPC H15Y 2888 1.274 5.533 4.019 -1.0688 0.5842 -0.3230 42POPC C316 2889 1.309 5.570 3.811 0.6050 -0.5609 -0.3475 42POPC H16X 2890 1.308 5.509 3.718 0.0574 1.8779 -2.0470 42POPC H16Y 2891 1.402 5.631 3.816 0.4437 -0.0040 -2.8181 42POPC H16Z 2892 1.222 5.638 3.802 -0.3163 -1.7929 -1.0207 43POPC N 2893 4.635 0.095 5.709 0.1108 0.1779 0.5499 43POPC C12 2894 4.748 0.191 5.695 -0.6283 0.4126 0.3776 43POPC H12A 2895 4.723 0.285 5.743 -0.7745 0.4099 0.3068 43POPC H12B 2896 4.758 0.204 5.589 -1.6676 -1.0197 0.0658 43POPC C13 2897 4.510 0.160 5.667 0.7512 0.0608 -0.2283 43POPC H13A 2898 4.424 0.096 5.681 0.0879 0.3506 -2.7112 43POPC H13B 2899 4.506 0.259 5.710 0.7286 0.4945 -1.2130 43POPC H13C 2900 4.513 0.188 5.563 0.9275 -1.0981 -0.5554 43POPC C14 2901 4.656 6.471 5.614 0.0103 0.6674 0.2198 43POPC H14A 2902 4.573 6.402 5.624 0.7947 -0.2200 0.8080 43POPC H14B 2903 4.674 0.010 5.511 -2.6613 2.6607 0.1914 43POPC H14C 2904 4.745 6.421 5.648 1.0991 1.2326 -1.6618 43POPC C15 2905 4.622 0.042 5.842 -0.0014 -0.3284 -0.2023 43POPC H15A 2906 4.722 0.008 5.864 1.2432 2.2627 -1.4512 43POPC H15B 2907 4.573 6.435 5.849 1.0000 -1.1418 -2.9822 43POPC H15C 2908 4.583 0.106 5.919 -1.7146 -1.3824 -0.1490 43POPC C11 2909 4.883 0.141 5.749 -0.3216 0.0085 -0.2350 43POPC H11A 2910 4.890 0.123 5.858 -0.3048 1.7928 0.0942 43POPC H11B 2911 4.956 0.221 5.726 -0.6733 -0.1056 -1.9010 43POPC P 2912 5.071 6.448 5.689 -0.2758 0.2682 0.2604 43POPC O13 2913 5.052 6.348 5.799 0.6052 -0.0762 -0.4725 43POPC O14 2914 5.178 0.058 5.714 0.4070 0.1085 0.5717 43POPC O12 2915 4.932 0.036 5.669 -0.0344 -0.3082 -0.0357 43POPC O11 2916 5.087 6.383 5.551 -0.2236 -0.4501 -0.2116 43POPC C1 2917 5.011 6.266 5.518 0.8995 0.9317 -0.0391 43POPC HA 2918 4.901 6.269 5.530 0.7453 -2.5582 0.6257 43POPC HB 2919 5.035 6.180 5.584 -1.9575 -0.4864 -0.6558 43POPC C2 2920 5.044 6.222 5.382 -0.3821 0.5091 0.4712 43POPC HS 2921 5.154 6.235 5.375 -0.2140 -0.4054 1.2282 43POPC O21 2922 4.971 6.297 5.284 0.2679 -0.7140 0.0368 43POPC C21 2923 5.047 6.354 5.192 0.7224 -0.4498 0.7382 43POPC O22 2924 5.166 6.356 5.189 -0.0361 0.0504 0.1483 43POPC C22 2925 4.962 6.428 5.089 -0.1024 0.1217 -0.4074 43POPC H2R 2926 4.854 6.428 5.114 -0.2807 -0.1950 -1.1482 43POPC H2S 2927 4.964 6.368 4.996 -1.8743 2.4706 -2.0652 43POPC C3 2928 5.015 6.073 5.350 0.3572 -0.2298 -0.3288 43POPC HX 2929 4.909 6.059 5.321 0.4706 -0.3115 -0.7107 43POPC HY 2930 5.025 6.007 5.439 -0.9163 -1.5498 -1.1063 43POPC O31 2931 5.110 6.023 5.256 -0.2231 0.8723 0.4245 43POPC C31 2932 5.071 6.048 5.128 0.0933 -0.1733 -1.0667 43POPC O32 2933 4.959 6.076 5.092 0.1804 -0.3416 0.1007 43POPC C32 2934 5.199 6.042 5.043 -0.4734 -0.4466 -0.4617 43POPC H2X 2935 5.260 5.954 5.073 0.0622 0.0414 -0.0873 43POPC H2Y 2936 5.251 6.140 5.055 0.2023 -0.6118 -1.8617 43POPC C23 2937 5.019 0.079 5.055 -0.4094 -0.3929 0.4706 43POPC H3R 2938 5.115 0.071 4.999 -1.3970 1.0804 -1.5307 43POPC H3S 2939 5.046 0.138 5.146 2.2210 -0.1075 -0.3939 43POPC C24 2940 4.935 0.167 4.962 0.3266 -0.1549 -0.0403 43POPC H4R 2941 4.852 0.211 5.021 0.4589 0.8720 -0.5870 43POPC H4S 2942 4.890 0.104 4.882 0.7813 -0.2946 -0.1906 43POPC C25 2943 5.018 0.281 4.899 0.1683 0.1286 -0.9063 43POPC H5R 2944 4.940 0.340 4.847 -3.6438 -2.5465 1.2933 43POPC H5S 2945 5.098 0.242 4.832 0.7627 2.7079 -1.8144 43POPC C26 2946 5.080 0.372 5.004 -0.0345 -0.0596 -0.6594 43POPC H6R 2947 5.152 0.313 5.064 -1.3837 -0.2484 0.8295 43POPC H6S 2948 4.998 0.404 5.071 -0.1011 1.2212 -1.3139 43POPC C27 2949 5.148 0.494 4.946 -0.4931 -0.2450 -0.1996 43POPC H7R 2950 5.163 0.579 5.017 -0.8797 -0.2578 -0.0953 43POPC H7S 2951 5.080 0.537 4.870 -1.1913 0.0984 0.5919 43POPC C28 2952 5.282 0.470 4.875 0.6517 0.3690 0.1476 43POPC H8R 2953 5.298 0.557 4.807 0.0364 -0.2468 -0.8139 43POPC H8S 2954 5.276 0.388 4.801 -0.6911 0.2796 0.3411 43POPC C29 2955 5.407 0.458 4.967 0.6212 0.2268 -1.0048 43POPC H91 2956 5.409 0.513 5.063 -0.8686 -1.4226 0.0306 43POPC C210 2957 5.507 0.369 4.942 -0.2263 -0.3193 -0.3361 43POPC H101 2958 5.590 0.359 5.013 -1.4566 -0.5723 1.1262 43POPC C211 2959 5.526 0.280 4.824 -1.0215 -0.2240 0.1790 43POPC H11R 2960 5.429 0.241 4.785 -2.1608 0.6629 1.9542 43POPC H11S 2961 5.582 0.194 4.866 -0.2232 0.1885 -0.0232 43POPC C212 2962 5.627 0.332 4.713 0.1255 0.1677 -0.3348 43POPC H12R 2963 5.720 0.375 4.755 0.1590 -0.3514 0.1333 43POPC H12S 2964 5.573 0.411 4.657 -0.3845 0.9754 1.2370 43POPC C213 2965 5.667 0.204 4.632 -0.4813 -0.0218 0.5224 43POPC H13R 2966 5.579 0.165 4.576 -2.0042 0.1356 2.6718 43POPC H13S 2967 5.693 0.119 4.699 0.3174 -1.4216 -1.4882 43POPC C214 2968 5.787 0.230 4.535 0.1567 0.4078 0.5620 43POPC H14R 2969 5.818 0.128 4.504 -0.6934 0.9660 -2.3861 43POPC H14S 2970 5.874 0.278 4.586 -0.4995 -0.3816 2.5357 43POPC C215 2971 5.756 0.312 4.411 -0.1476 0.9180 -0.3265 43POPC H15R 2972 5.658 0.285 4.367 0.5694 -0.8346 -0.9208 43POPC H15S 2973 5.822 0.279 4.328 1.4670 -1.3496 1.7429 43POPC C216 2974 5.775 0.465 4.425 0.7845 -0.1312 -0.9792 43POPC H16R 2975 5.876 0.501 4.452 -0.2614 1.0538 1.7810 43POPC H16S 2976 5.716 0.501 4.512 2.6331 2.2961 -0.6205 43POPC C217 2977 5.730 0.546 4.291 0.0947 -0.2495 -0.9607 43POPC H17R 2978 5.738 0.654 4.312 -1.0865 -0.5038 1.1214 43POPC H17S 2979 5.632 0.509 4.253 0.5036 -1.0800 -1.2387 43POPC C218 2980 5.831 0.531 4.183 0.1329 0.3751 0.1244 43POPC H18R 2981 5.814 0.441 4.120 0.1443 1.4622 -1.4969 43POPC H18S 2982 5.934 0.554 4.216 0.4947 3.0532 -2.4831 43POPC H18T 2983 5.820 0.615 4.110 -0.7389 -0.4192 -0.6983 43POPC C33 2984 5.165 6.023 4.900 -0.0233 0.7705 0.3834 43POPC H3X 2985 5.127 6.124 4.874 -0.5526 1.3596 3.1864 43POPC H3Y 2986 5.088 5.944 4.889 0.1016 0.5532 1.0868 43POPC C34 2987 5.285 5.976 4.810 0.5513 0.0472 0.4541 43POPC H4X 2988 5.308 5.873 4.843 1.7412 0.4916 1.0747 43POPC H4Y 2989 5.374 6.040 4.828 -0.1142 1.4788 -1.0339 43POPC C35 2990 5.263 5.991 4.660 0.3895 0.4997 -0.5952 43POPC H5X 2991 5.235 6.098 4.646 1.5632 0.8074 -0.6814 43POPC H5Y 2992 5.177 5.932 4.621 0.4889 -0.6656 0.8799 43POPC C36 2993 5.381 5.937 4.571 -0.4934 -0.0031 -0.7166 43POPC H6X 2994 5.410 5.837 4.608 2.0912 0.7242 -0.5883 43POPC H6Y 2995 5.470 5.999 4.596 -0.4831 -0.9114 1.7660 43POPC C37 2996 5.343 5.929 4.424 -0.4697 0.0892 -0.4505 43POPC H7X 2997 5.280 5.840 4.406 1.2104 -1.0229 -1.1207 43POPC H7Y 2998 5.432 5.913 4.360 -1.5639 -0.1567 -1.9771 43POPC C38 2999 5.274 6.060 4.380 0.5411 -0.2618 0.1191 43POPC H8X 3000 5.339 6.146 4.407 -1.2276 0.8130 1.1904 43POPC H8Y 3001 5.179 6.089 4.430 0.3814 -2.1651 0.9831 43POPC C39 3002 5.255 6.056 4.230 0.2069 0.2742 -0.3541 43POPC H9X 3003 5.213 5.957 4.202 -0.1253 0.4808 -0.5808 43POPC H9Y 3004 5.355 6.073 4.183 0.9125 0.1070 1.0460 43POPC C310 3005 5.173 6.170 4.180 0.7582 0.0755 0.1758 43POPC H10X 3006 5.246 6.250 4.202 0.8546 0.4441 -1.3655 43POPC H10Y 3007 5.081 6.192 4.237 -0.1022 -2.6641 0.0079 43POPC C311 3008 5.128 6.161 4.034 -0.7299 -0.3862 0.3796 43POPC H11X 3009 5.088 6.061 4.008 2.0673 -1.7733 1.0662 43POPC H11Y 3010 5.223 6.164 3.977 -0.8258 -0.3802 0.2198 43POPC C312 3011 5.035 6.272 3.994 0.6699 0.3047 -0.2496 43POPC H12X 3012 4.931 6.253 4.029 0.0646 0.1462 -2.0001 43POPC H12Y 3013 5.016 6.283 3.885 0.0978 0.8626 -0.1013 43POPC C313 3014 5.074 6.418 4.032 -0.0979 0.7651 0.5533 43POPC H13X 3015 5.183 6.430 4.016 0.1444 -0.8774 0.7897 43POPC H13Y 3016 5.065 6.442 4.140 3.8384 1.1399 0.9697 43POPC C314 3017 4.973 0.015 3.962 -1.0038 0.6505 -0.0907 43POPC H14X 3018 4.868 6.473 3.980 -1.0326 1.9346 2.3121 43POPC H14Y 3019 4.985 0.013 3.851 -1.0864 -2.0947 -0.1314 43POPC C315 3020 4.984 0.167 4.004 -0.3081 0.3212 -0.0729 43POPC H15X 3021 5.071 0.210 3.950 1.6512 -2.6178 0.5018 43POPC H15Y 3022 5.021 0.168 4.108 -0.3408 -0.2378 -0.0505 43POPC C316 3023 4.854 0.232 3.996 0.1993 0.2551 0.0180 43POPC H16X 3024 4.775 0.157 4.019 0.9836 -0.8520 -0.8006 43POPC H16Y 3025 4.822 0.274 3.898 -0.8621 -1.6382 -0.4831 43POPC H16Z 3026 4.843 0.313 4.072 1.4422 0.6179 -0.1692 44POPC N 3027 1.763 5.775 5.783 0.0083 -0.4573 0.4377 44POPC C12 3028 1.784 5.708 5.643 0.0995 -1.1617 0.1806 44POPC H12A 3029 1.689 5.707 5.592 1.6367 -0.8895 -2.8755 44POPC H12B 3030 1.823 5.609 5.659 -0.1476 -1.3788 -0.5327 44POPC C13 3031 1.886 5.776 5.871 -0.2357 -0.4160 0.2138 44POPC H13A 3032 1.919 5.675 5.887 -0.2943 -0.7885 -1.7744 44POPC H13B 3033 1.970 5.827 5.826 -1.3202 0.3592 -0.9872 44POPC H13C 3034 1.858 5.812 5.969 -1.1391 0.6795 -0.4152 44POPC C14 3035 1.727 5.921 5.760 0.0592 0.6731 0.0288 44POPC H14A 3036 1.639 5.924 5.697 -0.0793 1.8018 0.2618 44POPC H14B 3037 1.707 5.974 5.852 -1.8381 0.7526 -0.3875 44POPC H14C 3038 1.809 5.966 5.707 0.5175 -1.4456 -1.1804 44POPC C15 3039 1.645 5.717 5.858 -0.3277 0.1715 0.1618 44POPC H15A 3040 1.664 5.615 5.888 -1.0219 -0.6892 -2.1442 44POPC H15B 3041 1.553 5.730 5.802 0.4356 -1.0232 -1.4320 44POPC H15C 3042 1.634 5.759 5.957 2.7449 0.3939 0.5192 44POPC C11 3043 1.876 5.787 5.548 0.2447 0.3870 1.0142 44POPC H11A 3044 1.835 5.885 5.517 1.1349 0.1434 -1.0609 44POPC H11B 3045 1.884 5.742 5.447 1.1245 -0.4503 1.4380 44POPC P 3046 2.117 5.870 5.508 -0.1947 -0.7550 -0.1102 44POPC O13 3047 2.231 5.779 5.494 0.2446 -0.5999 0.6592 44POPC O14 3048 2.134 6.001 5.580 0.3523 -0.1224 0.0323 44POPC O12 3049 2.010 5.792 5.598 0.1482 -0.4148 -0.2155 44POPC O11 3050 2.046 5.897 5.366 0.4083 -0.0283 -0.1545 44POPC C1 3051 2.030 6.031 5.312 0.7275 0.3359 -0.9922 44POPC HA 3052 2.038 6.110 5.390 -2.0172 -0.3656 0.1112 44POPC HB 3053 1.927 6.045 5.273 0.3059 -1.4542 -0.5771 44POPC C2 3054 2.125 6.063 5.201 -1.0380 0.1527 -0.7555 44POPC HS 3055 2.116 5.991 5.117 -1.4226 -1.1260 0.3566 44POPC O21 3056 2.258 6.060 5.270 -0.4651 -0.6798 0.2363 44POPC C21 3057 2.349 5.992 5.211 0.4167 0.0400 -0.4018 44POPC O22 3058 2.349 5.946 5.099 0.4556 -0.2002 0.6126 44POPC C22 3059 2.467 5.973 5.310 0.4852 0.2427 -0.6482 44POPC H2R 3060 2.524 5.881 5.286 2.1816 0.7027 1.3291 44POPC H2S 3061 2.414 5.957 5.406 0.7512 1.7474 -0.2231 44POPC C3 3062 2.100 6.201 5.148 -0.0271 -0.2764 -0.0725 44POPC HX 3063 2.120 6.283 5.221 -1.9473 2.4939 -2.3875 44POPC HY 3064 1.991 6.218 5.128 0.5582 2.6639 -1.3144 44POPC O31 3065 2.155 6.219 5.019 0.0704 0.2753 0.1154 44POPC C31 3066 2.278 6.268 5.016 -0.0981 0.5407 0.2697 44POPC O32 3067 2.345 6.306 5.113 -0.1428 0.2316 0.2161 44POPC C32 3068 2.319 6.260 4.871 -0.2749 0.2617 -0.1024 44POPC H2X 3069 2.273 6.342 4.813 -0.8879 0.5264 0.7344 44POPC H2Y 3070 2.282 6.171 4.816 0.6588 0.8251 -1.6923 44POPC C23 3071 2.561 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H14S 3774 2.116 2.688 4.400 -1.8063 -1.0057 2.5305 49POPC C215 3775 2.253 2.864 4.369 -0.8655 -0.7722 -0.3765 49POPC H15R 3776 2.348 2.814 4.397 -1.3804 -0.4992 2.1088 49POPC H15S 3777 2.245 2.969 4.404 -2.2807 -0.6781 -0.8953 49POPC C216 3778 2.232 2.862 4.220 0.4800 0.4035 0.4704 49POPC H16R 3779 2.135 2.911 4.197 -0.4383 -2.0932 -1.4043 49POPC H16S 3780 2.231 2.761 4.174 -3.6991 -0.2566 1.6116 49POPC C217 3781 2.335 2.945 4.141 -0.6624 0.1381 0.1662 49POPC H17R 3782 2.428 2.885 4.127 0.2056 1.3025 0.7913 49POPC H17S 3783 2.368 3.034 4.198 -0.5285 -0.3050 0.7967 49POPC C218 3784 2.279 3.001 4.014 -0.3309 0.3518 0.0171 49POPC H18R 3785 2.353 3.050 3.947 -1.5889 0.2242 -1.5153 49POPC H18S 3786 2.203 3.077 4.043 -1.5687 -1.2784 1.2070 49POPC H18T 3787 2.224 2.935 3.944 -0.8607 0.8266 -0.0248 49POPC C33 3788 2.086 2.459 5.282 0.0538 -0.3011 -0.0493 49POPC H3X 3789 2.049 2.468 5.177 -0.1764 -0.2899 0.0310 49POPC H3Y 3790 2.006 2.438 5.356 -0.0948 0.1629 -0.0763 49POPC C34 3791 2.199 2.352 5.278 -0.3607 -0.3536 0.1366 49POPC H4X 3792 2.160 2.252 5.252 -1.3625 0.1555 -0.3939 49POPC H4Y 3793 2.229 2.342 5.384 -0.3998 -3.4450 -0.0524 49POPC C35 3794 2.325 2.388 5.197 -0.8355 -0.0438 -0.1334 49POPC H5X 3795 2.420 2.336 5.219 0.4982 2.4182 0.3237 49POPC H5Y 3796 2.367 2.489 5.217 1.9983 -1.2813 0.5890 49POPC C36 3797 2.299 2.374 5.047 0.5183 0.1824 0.3840 49POPC H6X 3798 2.217 2.442 5.018 1.1362 0.7975 0.0536 49POPC H6Y 3799 2.268 2.269 5.026 -1.3537 0.5696 1.0978 49POPC C37 3800 2.420 2.412 4.969 0.8977 -0.4044 0.4873 49POPC H7X 3801 2.509 2.353 4.999 1.9288 0.5322 -0.6449 49POPC H7Y 3802 2.435 2.522 4.980 -1.9494 0.3422 -1.7308 49POPC C38 3803 2.393 2.394 4.824 1.2554 0.5973 -0.2386 49POPC H8X 3804 2.293 2.433 4.793 0.8828 -0.8543 -0.9642 49POPC H8Y 3805 2.387 2.285 4.802 -4.8652 0.9899 -2.7163 49POPC C39 3806 2.489 2.465 4.731 0.1609 0.0629 0.2507 49POPC H9X 3807 2.561 2.528 4.788 -0.1347 0.5646 0.0793 49POPC H9Y 3808 2.430 2.548 4.686 -1.2332 -0.4349 1.1035 49POPC C310 3809 2.549 2.380 4.616 0.3508 -0.2388 0.4033 49POPC H10X 3810 2.612 2.300 4.662 -0.5607 -1.0823 0.2092 49POPC H10Y 3811 2.621 2.434 4.550 -2.1792 1.5894 -1.0179 49POPC C311 3812 2.444 2.335 4.516 0.0916 -0.2437 -0.1979 49POPC H11X 3813 2.369 2.417 4.510 0.0546 -0.0443 2.1283 49POPC H11Y 3814 2.403 2.237 4.547 -1.4542 0.2804 -0.5099 49POPC C312 3815 2.501 2.303 4.378 -0.2337 0.5469 -0.1393 49POPC H12X 3816 2.527 2.397 4.325 -2.1941 0.6528 -0.9871 49POPC H12Y 3817 2.432 2.256 4.304 -0.8866 -0.3528 1.0151 49POPC C313 3818 2.630 2.212 4.367 0.4059 0.4003 0.6421 49POPC H13X 3819 2.611 2.129 4.438 0.8949 2.0805 2.8358 49POPC H13Y 3820 2.714 2.270 4.410 1.8608 -0.6677 -0.6275 49POPC C314 3821 2.667 2.167 4.222 -0.2316 -0.3330 0.3876 49POPC H14X 3822 2.580 2.124 4.167 1.3984 -2.5537 -0.6145 49POPC H14Y 3823 2.737 2.080 4.226 1.1236 0.6502 -1.0261 49POPC C315 3824 2.725 2.278 4.134 -0.4134 -0.7036 -0.1668 49POPC H15X 3825 2.667 2.373 4.140 1.8086 0.6828 0.5999 49POPC H15Y 3826 2.699 2.246 4.031 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H15A 3844 5.973 2.922 6.103 0.3571 0.1182 0.7032 50POPC H15B 3845 6.063 3.033 6.205 -0.2972 2.5735 0.1898 50POPC H15C 3846 6.063 3.052 6.033 0.3698 -2.2601 0.0413 50POPC C11 3847 5.681 2.946 6.041 0.0172 -0.0625 0.2194 50POPC H11A 3848 5.643 2.925 5.939 -1.5723 -1.2396 0.9997 50POPC H11B 3849 5.593 2.977 6.101 -0.6475 -0.7959 -0.3564 50POPC P 3850 5.708 2.685 6.058 -0.2811 0.1190 -0.1988 50POPC O13 3851 5.564 2.669 6.084 0.0301 0.5403 -0.4103 50POPC O14 3852 5.785 2.593 6.137 -0.1380 -0.5911 -0.3377 50POPC O12 3853 5.750 2.835 6.092 -0.0541 0.1380 -0.3018 50POPC O11 3854 5.725 2.667 5.902 -0.5607 0.4638 -0.5525 50POPC C1 3855 5.828 2.727 5.824 -0.0947 0.0658 -0.7826 50POPC HA 3856 5.920 2.743 5.884 -0.8856 -1.5876 0.9905 50POPC HB 3857 5.806 2.834 5.802 1.7541 0.2901 -1.6798 50POPC C2 3858 5.855 2.663 5.681 0.8341 0.9405 1.0791 50POPC HS 3859 5.933 2.714 5.621 -0.8170 1.9296 -0.3271 50POPC O21 3860 5.725 2.658 5.613 0.1537 -0.3576 -0.2617 50POPC C21 3861 5.691 2.758 5.534 -0.0510 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3967 0.179 0.293 5.537 0.9413 0.2516 0.7907 51POPC H12B 3968 0.091 0.438 5.484 0.2659 -0.6692 -1.3322 51POPC C13 3969 0.301 0.409 5.307 0.6458 0.2386 0.5047 51POPC H13A 3970 0.204 0.371 5.278 0.3684 1.1241 0.2456 51POPC H13B 3971 0.311 0.497 5.246 -0.5809 -0.0457 -0.1375 51POPC H13C 3972 0.380 0.336 5.295 -0.7476 -1.1229 -0.8566 51POPC C14 3973 0.308 0.582 5.463 0.0627 -0.5651 -0.6265 51POPC H14A 3974 0.243 0.644 5.403 0.7150 -0.3472 -1.1291 51POPC H14B 3975 0.303 0.609 5.568 0.3010 -3.0283 0.0932 51POPC H14C 3976 0.399 0.622 5.420 -0.1931 1.8772 0.9066 51POPC C15 3977 0.422 0.384 5.511 0.3700 -0.3683 -0.2505 51POPC H15A 3978 0.436 0.277 5.516 1.0852 -0.3202 -0.8783 51POPC H15B 3979 0.453 0.419 5.608 1.2567 -1.1375 -0.2315 51POPC H15C 3980 0.502 0.427 5.452 -0.3833 2.2050 0.5088 51POPC C11 3981 0.166 0.444 5.687 0.6915 -0.1181 0.2369 51POPC H11A 3982 0.264 0.417 5.732 0.9017 -1.6645 -1.0378 51POPC H11B 3983 0.090 0.381 5.738 1.3109 -1.2270 -0.1675 51POPC P 3984 0.004 0.666 5.701 0.5803 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0.0686 0.4942 51POPC H13R 4038 6.075 1.308 4.428 0.4657 -0.4593 2.1597 51POPC H13S 4039 6.168 1.218 4.310 0.8770 0.1395 0.2769 51POPC C214 4040 6.164 1.432 4.284 -0.6063 0.2020 0.6023 51POPC H14R 4041 6.267 1.457 4.249 -0.9459 0.7988 0.0049 51POPC H14S 4042 6.139 1.519 4.348 -1.1599 -1.2550 2.4582 51POPC C215 4043 6.059 1.428 4.175 -0.6090 -0.0849 -0.1164 51POPC H15R 4044 6.088 1.357 4.095 -1.2158 0.4528 -0.8215 51POPC H15S 4045 6.044 1.525 4.122 0.5177 0.3554 0.3295 51POPC C216 4046 5.918 1.372 4.201 0.9106 -0.1820 -0.2048 51POPC H16R 4047 5.869 1.431 4.282 1.2373 -0.4719 0.2106 51POPC H16S 4048 5.925 1.269 4.242 -1.7065 -0.0580 0.7654 51POPC C217 4049 5.817 1.365 4.086 0.4366 -0.9590 0.2954 51POPC H17R 4050 5.755 1.457 4.094 1.0667 -0.3065 -1.7577 51POPC H17S 4051 5.736 1.292 4.104 -3.4183 2.6834 -0.6143 51POPC C218 4052 5.875 1.356 3.941 -0.1073 -0.4165 0.2813 51POPC H18R 4053 5.935 1.448 3.921 -1.9263 1.1522 1.6503 51POPC H18S 4054 5.801 1.343 3.859 -0.7195 1.0059 0.5698 51POPC 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4090 6.354 1.126 3.861 -0.3711 2.5249 -0.3131 51POPC H14Y 4091 6.411 1.093 4.024 0.7703 1.4603 0.6911 51POPC C315 4092 6.373 1.304 3.981 0.6913 -0.6056 -0.4184 51POPC H15X 4093 6.342 1.343 4.080 -0.1444 -0.0189 -0.9001 51POPC H15Y 4094 6.327 1.372 3.906 1.0398 1.2723 0.9911 51POPC C316 4095 0.031 1.341 3.970 0.3722 0.2865 -0.0335 51POPC H16X 4096 0.076 1.297 4.062 -0.7975 -0.0555 0.3870 51POPC H16Y 4097 0.040 1.452 3.971 0.6934 0.3092 -2.2279 51POPC H16Z 4098 0.095 1.308 3.886 -0.7770 -1.6785 -0.1916 52POPC N 4099 4.162 5.832 5.844 0.0250 -0.3124 1.5460 52POPC C12 4100 4.218 5.852 5.708 -0.2127 -0.3160 -0.1712 52POPC H12A 4101 4.263 5.950 5.700 0.3174 -0.5209 0.2562 52POPC H12B 4102 4.137 5.856 5.636 0.2046 -1.9814 -0.7793 52POPC C13 4103 4.045 5.923 5.854 -0.0728 -0.4184 -0.3145 52POPC H13A 4104 4.073 6.027 5.841 3.8132 -1.1752 0.9150 52POPC H13B 4105 3.979 5.901 5.771 0.1971 -0.4149 -0.5277 52POPC H13C 4106 3.996 5.922 5.950 0.4769 -0.0296 -0.0280 52POPC C14 4107 4.117 5.684 5.862 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52POPC HB 4125 4.658 5.718 5.649 1.8990 0.4905 -0.1483 52POPC C2 4126 4.638 5.630 5.454 0.1146 -0.3777 0.2166 52POPC HS 4127 4.542 5.683 5.433 -0.2408 -1.0584 0.0714 52POPC O21 4128 4.651 5.503 5.399 -0.7260 0.2103 1.4742 52POPC C21 4129 4.535 5.431 5.392 -0.0128 -1.0545 0.5196 52POPC O22 4130 4.424 5.469 5.425 -0.4698 -0.6672 0.1886 52POPC C22 4131 4.560 5.302 5.315 -0.0954 0.0751 0.0724 52POPC H2R 4132 4.572 5.224 5.394 0.4712 -0.5204 -0.5963 52POPC H2S 4133 4.656 5.322 5.264 -0.7396 1.4870 -0.6415 52POPC C3 4134 4.752 5.716 5.400 -0.6328 -0.6436 -0.7522 52POPC HX 4135 4.841 5.668 5.446 0.0251 0.2998 -0.9874 52POPC HY 4136 4.761 5.819 5.440 0.9484 -1.2259 0.4886 52POPC O31 4137 4.762 5.714 5.250 -0.1816 -0.4640 -0.6527 52POPC C31 4138 4.674 5.810 5.201 0.3761 0.2467 0.1841 52POPC O32 4139 4.617 5.893 5.269 -0.0604 0.3557 0.0908 52POPC C32 4140 4.653 5.794 5.057 -0.0387 -0.0238 0.3123 52POPC H2X 4141 4.581 5.710 5.052 -1.7220 1.3344 0.4956 52POPC H2Y 4142 4.743 5.768 4.998 1.0087 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52POPC H4Y 4195 4.456 5.819 4.850 -0.6295 0.6672 0.3628 52POPC C35 4196 4.653 5.861 4.755 -0.5545 -0.0169 -0.7112 52POPC H5X 4197 4.672 5.753 4.744 0.5828 0.0071 0.6338 52POPC H5Y 4198 4.739 5.899 4.813 -1.3197 0.5451 0.0934 52POPC C36 4199 4.650 5.930 4.622 -0.0711 -0.7099 0.1832 52POPC H6X 4200 4.628 6.038 4.635 -1.5300 -0.9034 -0.4823 52POPC H6Y 4201 4.583 5.872 4.555 0.3338 -3.0101 1.6840 52POPC C37 4202 4.791 5.947 4.536 -0.4158 0.0828 -0.2068 52POPC H7X 4203 4.863 6.008 4.595 1.5063 0.2165 -2.5256 52POPC H7Y 4204 4.763 5.997 4.441 1.6272 -0.3640 -1.1010 52POPC C38 4205 4.860 5.816 4.508 0.1567 0.0888 -0.3394 52POPC H8X 4206 4.789 5.751 4.453 1.3480 -0.4875 -1.2369 52POPC H8Y 4207 4.878 5.770 4.608 1.2061 1.4679 0.1455 52POPC C39 4208 4.986 5.832 4.422 0.1408 0.5882 0.8078 52POPC H9X 4209 5.057 5.756 4.463 -3.2572 -4.2916 -1.3804 52POPC H9Y 4210 5.010 5.938 4.444 -0.5076 0.6917 1.0189 52POPC C310 4211 4.978 5.803 4.271 0.2094 0.2362 0.0389 52POPC H10X 4212 4.936 5.701 4.257 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52POPC H16X 4230 4.579 5.894 3.584 -0.6884 -0.0751 0.4243 52POPC H16Y 4231 4.753 5.934 3.565 1.1943 0.7613 1.7172 52POPC H16Z 4232 4.636 6.066 3.529 0.8431 0.5973 0.9946 53POPC N 4233 0.567 0.943 6.115 -0.5379 -0.0017 0.5610 53POPC C12 4234 0.582 1.087 6.074 -0.5025 -0.1992 0.1880 53POPC H12A 4235 0.685 1.112 6.053 -0.4988 -1.1785 -1.0978 53POPC H12B 4236 0.551 1.154 6.153 1.8030 -0.0033 1.0065 53POPC C13 4237 0.420 0.926 6.151 -0.1036 0.2347 -0.1756 53POPC H13A 4238 0.348 0.958 6.078 -5.1062 1.3674 4.6027 53POPC H13B 4239 0.387 0.828 6.181 -0.4577 1.0765 2.3772 53POPC H13C 4240 0.397 0.985 6.238 1.2382 -1.2138 1.2312 53POPC C14 4241 0.601 0.851 5.995 0.4311 -0.3453 -0.1313 53POPC H14A 4242 0.557 0.899 5.909 -0.7244 -1.1971 -0.0551 53POPC H14B 4243 0.708 0.841 5.989 0.4320 -1.2539 0.9114 53POPC H14C 4244 0.546 0.760 6.018 -0.1606 0.4126 1.6463 53POPC C15 4245 0.647 0.914 6.233 0.2799 -0.1894 -0.5744 53POPC H15A 4246 0.749 0.950 6.226 0.0485 1.0033 1.4219 53POPC H15B 4247 0.651 0.807 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C22 4265 0.647 1.644 5.382 0.1092 -0.4566 0.6627 53POPC H2R 4266 0.703 1.655 5.286 0.2060 -0.0023 0.7671 53POPC H2S 4267 0.713 1.679 5.464 0.2772 1.8791 -0.3886 53POPC C3 4268 0.408 1.246 5.449 -0.3611 0.0239 0.2159 53POPC HX 4269 0.316 1.308 5.458 -2.1109 -2.4818 0.5426 53POPC HY 4270 0.381 1.148 5.494 -0.8801 0.1068 0.0901 53POPC O31 4271 0.431 1.225 5.314 0.0646 0.1001 -0.5175 53POPC C31 4272 0.486 1.112 5.272 0.1452 0.8241 0.6380 53POPC O32 4273 0.488 1.005 5.330 0.2293 0.0001 0.0905 53POPC C32 4274 0.562 1.142 5.143 0.0388 -0.3840 0.0662 53POPC H2X 4275 0.657 1.085 5.149 0.5469 0.4715 0.4882 53POPC H2Y 4276 0.592 1.249 5.132 -0.8662 -0.2748 -1.6433 53POPC C23 4277 0.524 1.739 5.383 0.3454 0.3542 -0.2738 53POPC H3R 4278 0.571 1.840 5.377 2.3872 -0.5226 0.2935 53POPC H3S 4279 0.464 1.735 5.476 0.5125 0.9296 -0.1359 53POPC C24 4280 0.424 1.718 5.268 -0.1498 -0.2854 -0.5581 53POPC H4R 4281 0.351 1.801 5.271 -0.9578 -0.9953 1.9136 53POPC H4S 4282 0.373 1.621 5.287 0.8368 -0.7447 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1.614 4.647 -1.5729 -0.6467 -0.4611 53POPC H11S 4301 0.089 1.480 4.531 2.0320 -0.3864 0.1152 53POPC C212 4302 0.117 1.682 4.443 0.4546 -0.2836 -0.0197 53POPC H12R 4303 0.009 1.709 4.435 0.6007 0.1502 -0.5558 53POPC H12S 4304 0.134 1.631 4.346 -0.0684 -1.5338 0.5312 53POPC C213 4305 0.192 1.816 4.467 -0.7822 0.4180 -0.4913 53POPC H13R 4306 0.302 1.803 4.462 -0.8576 -1.0542 0.9180 53POPC H13S 4307 0.173 1.844 4.573 -1.5738 -1.9238 0.0235 53POPC C214 4308 0.144 1.943 4.399 0.4481 0.5813 0.0390 53POPC H14R 4309 0.041 1.963 4.435 0.5782 -0.1617 0.8486 53POPC H14S 4310 0.149 1.929 4.289 4.4382 -0.5486 0.2235 53POPC C215 4311 0.234 2.055 4.449 0.0305 0.3409 0.4741 53POPC H15R 4312 0.331 2.038 4.397 -1.1916 -0.9675 -1.5390 53POPC H15S 4313 0.243 2.040 4.559 1.8976 1.0555 0.4570 53POPC C216 4314 0.178 2.191 4.429 -0.2001 0.3590 0.6137 53POPC H16R 4315 0.067 2.194 4.428 -0.3406 -1.1174 -2.7774 53POPC H16S 4316 0.182 2.216 4.321 -2.7002 -0.9767 0.1533 53POPC C217 4317 0.252 2.290 4.525 0.2697 -0.2903 0.6407 53POPC H17R 4318 0.358 2.258 4.535 0.5313 1.0275 2.7869 53POPC H17S 4319 0.198 2.260 4.618 -1.6822 0.7000 -0.1146 53POPC C218 4320 0.231 2.435 4.495 -0.1618 -0.1956 0.6657 53POPC H18R 4321 0.260 2.506 4.576 0.5643 0.6441 -0.2976 53POPC H18S 4322 0.126 2.464 4.472 0.8562 1.9336 -1.6991 53POPC H18T 4323 0.287 2.463 4.403 0.7086 -0.0020 1.2439 53POPC C33 4324 0.486 1.091 5.018 0.5061 -0.2649 -0.1907 53POPC H3X 4325 0.452 0.986 5.035 -1.7886 0.4230 -0.1731 53POPC H3Y 4326 0.550 1.102 4.928 -0.0784 -1.1091 -0.7235 53POPC C34 4327 0.351 1.170 4.991 0.2683 -1.0830 0.2992 53POPC H4X 4328 0.381 1.275 4.976 0.3909 -0.9330 1.4976 53POPC H4Y 4329 0.287 1.174 5.082 -2.0351 1.8154 -1.2695 53POPC C35 4330 0.266 1.133 4.870 0.0060 0.9329 -0.1249 53POPC H5X 4331 0.172 1.192 4.872 -0.7520 -0.2813 0.7393 53POPC H5Y 4332 0.227 1.033 4.899 0.5922 0.8817 0.5035 53POPC C36 4333 0.348 1.143 4.742 -0.5459 0.1531 -0.4836 53POPC H6X 4334 0.431 1.070 4.746 -0.0432 0.6771 -1.1998 53POPC H6Y 4335 0.393 1.244 4.729 0.9374 -0.6114 -1.5400 53POPC C37 4336 0.259 1.109 4.620 -0.2373 -0.1905 0.5250 53POPC H7X 4337 0.184 1.190 4.606 1.4389 1.2224 -0.7079 53POPC H7Y 4338 0.217 1.009 4.646 -0.1028 0.1442 2.0749 53POPC C38 4339 0.335 1.114 4.484 -0.2694 0.6023 -0.8773 53POPC H8X 4340 0.416 1.189 4.494 0.0825 0.1253 -0.1398 53POPC H8Y 4341 0.258 1.156 4.415 -1.4190 2.3087 1.3142 53POPC C39 4342 0.387 0.979 4.434 -0.6055 -0.0509 -0.1342 53POPC H9X 4343 0.310 0.906 4.401 -0.2965 -0.7467 0.6425 53POPC H9Y 4344 0.437 0.933 4.522 0.8909 2.0385 0.1733 53POPC C310 4345 0.490 0.999 4.320 0.0834 0.7925 -0.9937 53POPC H10X 4346 0.579 1.049 4.365 -1.1752 0.1024 2.6367 53POPC H10Y 4347 0.445 1.063 4.242 -0.9954 -0.3396 -1.3359 53POPC C311 4348 0.545 0.861 4.269 -0.1100 0.4632 0.4888 53POPC H11X 4349 0.461 0.796 4.236 -0.9752 1.5052 0.5815 53POPC H11Y 4350 0.604 0.792 4.333 -1.0484 -1.4515 -0.6083 53POPC C312 4351 0.632 0.877 4.142 0.4351 0.2444 -0.1592 53POPC H12X 4352 0.726 0.933 4.155 0.9102 -1.1266 3.6172 53POPC H12Y 4353 0.585 0.924 4.052 0.6334 -0.6814 -0.7615 53POPC C313 4354 0.680 0.735 4.100 0.1057 -0.3779 0.4320 53POPC H13X 4355 0.730 0.755 4.003 2.8253 0.1438 1.8410 53POPC H13Y 4356 0.596 0.664 4.083 0.3758 -0.4655 -0.6505 53POPC C314 4357 0.787 0.674 4.202 -0.8406 0.1477 0.1566 53POPC H14X 4358 0.753 0.655 4.306 -0.3471 1.3388 0.5521 53POPC H14Y 4359 0.872 0.743 4.216 1.2524 -1.8986 -1.6724 53POPC C315 4360 0.840 0.535 4.159 0.3891 -0.3329 0.7870 53POPC H15X 4361 0.856 0.532 4.049 -2.1625 0.0787 0.3400 53POPC H15Y 4362 0.762 0.457 4.171 -0.4611 0.8537 3.5823 53POPC C316 4363 0.983 0.497 4.218 0.1284 0.1753 -0.4485 53POPC H16X 4364 1.034 0.403 4.186 -2.9778 -2.0525 0.6502 53POPC H16Y 4365 0.966 0.489 4.327 -1.1519 -2.8310 -0.7693 53POPC H16Z 4366 1.049 0.585 4.208 -0.4772 0.8069 0.9167 54POPC N 4367 5.004 5.299 6.328 0.5438 0.0674 -0.2212 54POPC C12 4368 5.034 5.370 6.203 0.3935 0.4715 -0.2999 54POPC H12A 4369 5.134 5.340 6.177 -0.4094 0.2842 -3.6260 54POPC H12B 4370 5.051 5.472 6.235 1.0727 0.2033 0.2373 54POPC C13 4371 5.090 5.345 6.440 0.0906 0.7624 -0.3840 54POPC H13A 4372 5.195 5.319 6.429 0.2561 1.7020 -1.2677 54POPC H13B 4373 5.075 5.450 6.459 -0.2203 0.6790 -0.1744 54POPC H13C 4374 5.064 5.293 6.531 -1.9295 -1.3912 -2.0775 54POPC C14 4375 4.863 5.343 6.367 -0.1962 0.8806 -0.0207 54POPC H14A 4376 4.847 5.449 6.372 0.6060 1.4232 -4.5496 54POPC H14B 4377 4.793 5.321 6.288 0.0097 -0.9500 0.2598 54POPC H14C 4378 4.835 5.301 6.463 0.7972 -1.3773 -0.6393 54POPC C15 4379 5.014 5.154 6.321 -0.6049 0.4591 0.5272 54POPC H15A 4380 4.948 5.107 6.392 0.9979 1.7322 3.0162 54POPC H15B 4381 5.115 5.122 6.340 -0.2043 1.1550 -0.3273 54POPC H15C 4382 5.006 5.117 6.220 0.5785 0.4505 0.4289 54POPC C11 4383 4.953 5.342 6.081 -0.6602 -0.6593 -0.3237 54POPC H11A 4384 4.980 5.426 6.013 0.2621 -1.3215 -0.8092 54POPC H11B 4385 4.846 5.349 6.109 -0.5468 3.2693 -0.3647 54POPC P 4386 5.109 5.202 5.948 -0.1209 -0.0387 0.7534 54POPC O13 4387 5.116 5.061 5.897 -0.7448 0.6291 0.2401 54POPC O14 4388 5.231 5.246 6.018 0.2934 -0.3933 0.0549 54POPC O12 4389 4.978 5.218 6.029 0.4998 0.3380 -0.1889 54POPC O11 4390 5.081 5.300 5.824 0.1347 0.9053 0.2432 54POPC C1 4391 4.968 5.349 5.760 0.1276 -0.3471 0.1774 54POPC HA 4392 4.961 5.458 5.784 1.1887 0.4028 -2.5630 54POPC HB 4393 4.875 5.298 5.792 1.5784 -2.8340 0.7021 54POPC C2 4394 4.969 5.341 5.604 -0.0492 0.4398 -0.3465 54POPC HS 4395 4.887 5.404 5.564 -0.1867 -0.7096 -1.9335 54POPC O21 4396 4.974 5.206 5.550 0.6194 -1.3542 -0.0108 54POPC C21 4397 4.866 5.138 5.530 -0.2830 0.2704 0.4903 54POPC O22 4398 4.753 5.173 5.565 -0.2687 0.2283 -0.7863 54POPC C22 4399 4.900 5.011 5.461 -0.6790 -0.4331 -0.0417 54POPC H2R 4400 4.958 4.930 5.511 -2.1911 -1.4598 0.1073 54POPC H2S 4401 4.959 5.055 5.378 1.3309 -0.0472 1.5145 54POPC C3 4402 5.103 5.407 5.567 -0.2531 -0.0296 -0.3001 54POPC HX 4403 5.187 5.341 5.597 -2.8283 -3.1272 0.6576 54POPC HY 4404 5.103 5.498 5.631 -3.3337 -1.9540 2.7820 54POPC O31 4405 5.099 5.439 5.431 -0.7353 -0.3690 -0.0300 54POPC C31 4406 5.133 5.338 5.349 0.1725 -0.7327 -0.2029 54POPC O32 4407 5.179 5.228 5.382 -0.1354 -1.1514 -0.1239 54POPC C32 4408 5.100 5.376 5.205 0.5539 -0.4503 0.6419 54POPC H2X 4409 5.149 5.319 5.123 -3.0512 0.7237 -2.6504 54POPC H2Y 4410 5.130 5.482 5.187 -0.9650 -0.4414 -2.4675 54POPC C23 4411 4.777 4.949 5.400 0.3456 0.1757 0.2507 54POPC H3R 4412 4.694 5.019 5.373 1.8311 1.5954 -0.8920 54POPC H3S 4413 4.727 4.882 5.473 -1.2337 0.0082 -0.9248 54POPC C24 4414 4.810 4.864 5.280 -0.5824 -0.5523 -0.2309 54POPC H4R 4415 4.724 4.793 5.272 -0.1928 -0.7696 -3.6179 54POPC H4S 4416 4.900 4.802 5.297 0.4176 -0.2168 -3.6118 54POPC C25 4417 4.822 4.948 5.150 0.7974 -0.2478 0.6214 54POPC H5R 4418 4.913 5.013 5.151 2.4569 -2.3467 -1.4917 54POPC H5S 4419 4.733 5.011 5.129 1.3108 1.7668 3.7987 54POPC C26 4420 4.834 4.846 5.035 0.1913 -0.5339 0.6691 54POPC H6R 4421 4.761 4.763 5.048 -1.1149 0.3576 -0.7026 54POPC H6S 4422 4.935 4.799 5.033 0.1278 -0.6843 0.9097 54POPC C27 4423 4.792 4.902 4.899 -0.0184 -0.2621 -0.1683 54POPC H7R 4424 4.684 4.928 4.902 0.2582 0.9692 -0.1114 54POPC H7S 4425 4.813 4.821 4.826 1.1525 -1.3133 1.2689 54POPC C28 4426 4.872 5.029 4.852 -0.5126 -0.2973 -0.2157 54POPC H8R 4427 4.849 5.113 4.921 -1.8365 -1.3220 0.6580 54POPC H8S 4428 4.839 5.046 4.748 0.0211 -1.6404 -0.6270 54POPC C29 4429 5.020 5.005 4.858 -0.3551 -0.6087 -0.9969 54POPC H91 4430 5.053 4.978 4.960 -1.5962 -1.9059 -0.9139 54POPC C210 4431 5.104 5.006 4.762 -0.2063 -0.3474 -0.5447 54POPC H101 4432 5.211 5.000 4.789 -0.5092 -0.7740 0.5819 54POPC C211 4433 5.081 5.040 4.618 0.9089 0.8758 0.2211 54POPC H11R 4434 5.136 5.135 4.601 2.7694 -0.4279 -1.5532 54POPC H11S 4435 4.974 5.058 4.596 0.4695 -1.0596 0.5750 54POPC C212 4436 5.131 4.943 4.514 0.1428 -0.3176 -0.3451 54POPC H12R 4437 5.238 4.922 4.538 0.4564 0.7919 -0.7099 54POPC H12S 4438 5.128 5.004 4.421 -0.5962 3.3258 1.8728 54POPC C213 4439 5.056 4.812 4.487 0.0728 -0.7084 -0.0589 54POPC H13R 4440 5.111 4.745 4.418 1.1589 -0.6759 0.7500 54POPC H13S 4441 4.961 4.849 4.443 0.6773 2.1633 0.8184 54POPC C214 4442 5.034 4.724 4.606 -0.8838 0.3933 0.6028 54POPC H14R 4443 4.978 4.789 4.676 0.9647 0.8935 1.6799 54POPC H14S 4444 5.130 4.708 4.661 -0.7741 -0.6982 0.1110 54POPC C215 4445 4.977 4.583 4.570 -0.6456 -0.1093 -0.2992 54POPC H15R 4446 5.034 4.551 4.481 1.9716 1.4222 0.7071 54POPC H15S 4447 4.871 4.604 4.545 -0.9733 -0.6898 0.5520 54POPC C216 4448 4.987 4.475 4.684 -0.3144 0.3568 -0.5466 54POPC H16R 4449 5.092 4.440 4.698 -0.5798 -0.6542 -1.0624 54POPC H16S 4450 4.914 4.398 4.653 0.4495 -0.0890 -1.2777 54POPC C217 4451 4.936 4.533 4.818 -0.2053 -0.3327 0.4670 54POPC H17R 4452 4.837 4.583 4.810 -0.0597 -0.2707 -1.3880 54POPC H17S 4453 5.016 4.605 4.845 0.2941 -1.5703 2.4636 54POPC C218 4454 4.936 4.435 4.929 -0.7029 0.4802 0.3937 54POPC H18R 4455 4.849 4.368 4.911 -0.8354 -0.0627 2.6760 54POPC H18S 4456 4.905 4.477 5.027 0.2001 0.2900 0.7698 54POPC H18T 4457 5.034 4.382 4.932 -0.7376 0.2692 -1.2897 54POPC C33 4458 4.947 5.367 5.176 0.1363 0.5385 -0.6622 54POPC H3X 4459 4.890 5.450 5.223 -1.6649 -1.1518 0.3136 54POPC H3Y 4460 4.905 5.269 5.209 0.3337 0.6214 -0.1583 54POPC C34 4461 4.919 5.391 5.036 -0.1849 -0.2766 0.1277 54POPC H4X 4462 4.973 5.318 4.973 1.1695 0.1881 0.7276 54POPC H4Y 4463 4.954 5.485 4.989 -1.3887 -0.3562 -1.0045 54POPC C35 4464 4.768 5.365 5.004 0.4275 0.0173 -0.3251 54POPC H5X 4465 4.711 5.426 5.078 1.5489 1.3730 -0.5222 54POPC H5Y 4466 4.736 5.262 5.026 0.3788 0.2796 0.8912 54POPC C36 4467 4.724 5.404 4.863 0.2706 -0.4703 -0.1062 54POPC H6X 4468 4.802 5.360 4.797 1.3105 -0.1284 0.8509 54POPC H6Y 4469 4.736 5.514 4.853 2.5128 -0.7362 -0.9726 54POPC C37 4470 4.580 5.366 4.821 -0.3553 0.2054 -0.4585 54POPC H7X 4471 4.554 5.401 4.718 -2.1225 1.3924 0.3471 54POPC H7Y 4472 4.507 5.419 4.886 -0.8845 0.0629 -0.9236 54POPC C38 4473 4.550 5.210 4.809 -0.2232 -0.1075 0.0771 54POPC H8X 4474 4.566 5.157 4.905 -0.8508 0.3736 0.4592 54POPC H8Y 4475 4.615 5.162 4.733 -1.7133 -0.6476 -0.9009 54POPC C39 4476 4.405 5.179 4.757 0.1981 -0.1845 -0.1045 54POPC H9X 4477 4.393 5.243 4.667 0.6793 -0.4612 -0.3661 54POPC H9Y 4478 4.332 5.221 4.829 0.6435 -0.2344 0.3873 54POPC C310 4479 4.388 5.035 4.727 0.3497 0.7890 0.0054 54POPC H10X 4480 4.360 4.980 4.819 0.9631 -0.6065 -0.5979 54POPC H10Y 4481 4.483 4.990 4.688 0.9080 0.0424 2.0778 54POPC C311 4482 4.271 5.008 4.624 0.3552 0.1947 0.1303 54POPC H11X 4483 4.283 5.062 4.528 0.8516 -3.1486 -1.8335 54POPC H11Y 4484 4.179 5.046 4.673 0.7420 1.1698 0.1190 54POPC C312 4485 4.256 4.854 4.605 -0.0695 0.2120 0.2460 54POPC H12X 4486 4.225 4.809 4.702 0.1646 -2.6297 -0.9053 54POPC H12Y 4487 4.358 4.828 4.571 -0.5178 2.5095 -3.3203 54POPC C313 4488 4.152 4.799 4.501 -0.1809 -0.2482 0.6674 54POPC H13X 4489 4.055 4.845 4.530 -0.5040 0.1055 -0.8963 54POPC H13Y 4490 4.141 4.688 4.503 1.5576 -0.4879 -0.6669 54POPC C314 4491 4.205 4.821 4.356 0.7555 0.4153 0.3675 54POPC H14X 4492 4.292 4.753 4.345 -0.2331 -0.6297 -1.4225 54POPC H14Y 4493 4.236 4.927 4.341 1.0160 0.1129 -1.3785 54POPC C315 4494 4.092 4.785 4.250 -0.1775 -0.4383 -0.0405 54POPC H15X 4495 4.137 4.777 4.149 -0.1661 2.0862 -0.3093 54POPC H15Y 4496 4.030 4.877 4.242 2.0851 1.1065 -0.7219 54POPC C316 4497 3.998 4.668 4.287 -0.8020 0.3224 0.3045 54POPC H16X 4498 3.937 4.645 4.196 -0.6185 -0.1819 0.3052 54POPC H16Y 4499 3.930 4.681 4.374 -1.4904 0.0635 -0.1853 54POPC H16Z 4500 4.056 4.576 4.308 -2.0978 -0.3563 1.0741 55POPC N 4501 0.436 4.415 5.693 0.0974 0.8395 0.9342 55POPC C12 4502 0.397 4.281 5.756 -0.3012 -0.9110 -0.3050 55POPC H12A 4503 0.314 4.243 5.698 0.0327 -1.5463 -0.3877 55POPC H12B 4504 0.362 4.308 5.854 0.1284 -1.3434 -0.0220 55POPC C13 4505 0.549 4.476 5.767 0.1991 0.4919 -0.7710 55POPC H13A 4506 0.636 4.412 5.774 -1.3489 -1.6442 0.3710 55POPC H13B 4507 0.582 4.573 5.732 -2.1132 2.1174 1.2341 55POPC H13C 4508 0.512 4.495 5.866 -1.4536 -0.0097 -1.2547 55POPC C14 4509 0.477 4.400 5.542 0.9268 0.0721 -0.7134 55POPC H14A 4510 0.496 4.487 5.482 0.2355 1.0019 0.3826 55POPC H14B 4511 0.567 4.341 5.535 -1.0075 -3.3546 0.7847 55POPC H14C 4512 0.399 4.350 5.485 0.1174 -1.8528 1.9049 55POPC C15 4513 0.324 4.515 5.701 0.1617 -0.1262 0.3170 55POPC H15A 4514 0.356 4.617 5.682 1.8512 -0.4233 1.3371 55POPC H15B 4515 0.274 4.507 5.797 -2.4626 -1.3593 -1.0558 55POPC H15C 4516 0.242 4.492 5.636 0.7295 -1.8422 0.1581 55POPC C11 4517 0.503 4.175 5.771 -0.8649 -0.0325 0.1843 55POPC H11A 4518 0.455 4.094 5.831 -0.9645 0.6983 1.1178 55POPC H11B 4519 0.595 4.206 5.825 1.0843 -3.2693 -1.0494 55POPC P 4520 0.674 4.066 5.602 -0.4588 0.0805 0.1756 55POPC O13 4521 0.708 3.960 5.701 0.1107 -0.1898 -0.1403 55POPC O14 4522 0.765 4.183 5.577 0.0542 0.2999 0.4930 55POPC O12 4523 0.529 4.125 5.643 -0.0214 -0.0121 0.3467 55POPC O11 4524 0.636 4.011 5.460 -0.3737 -0.0414 0.4446 55POPC C1 4525 0.552 3.893 5.455 -0.9664 0.3147 0.6652 55POPC HA 4526 0.446 3.920 5.474 -1.3486 0.1495 -1.0963 55POPC HB 4527 0.593 3.812 5.519 -1.2870 -2.2003 -2.1271 55POPC C2 4528 0.552 3.834 5.306 -0.2641 0.4614 0.3795 55POPC HS 4529 0.573 3.725 5.319 2.8972 0.6350 -2.0057 55POPC O21 4530 0.655 3.879 5.214 -0.0169 0.6181 0.4181 55POPC C21 4531 0.773 3.867 5.261 -0.0384 0.0731 0.3556 55POPC O22 4532 0.810 3.796 5.351 -0.1982 0.3095 -0.2229 55POPC C22 4533 0.871 3.961 5.189 -0.3705 -0.0610 -0.4082 55POPC H2R 4534 0.908 4.036 5.262 -0.8651 -0.0875 -0.1248 55POPC H2S 4535 0.830 4.007 5.097 -1.4824 -2.2115 -1.0371 55POPC C3 4536 0.414 3.853 5.236 0.4703 0.1530 -0.3976 55POPC HX 4537 0.401 3.963 5.228 2.3500 0.3280 -1.8853 55POPC HY 4538 0.341 3.803 5.303 1.3249 0.6868 0.9573 55POPC O31 4539 0.421 3.795 5.103 0.0199 0.1566 0.2117 55POPC C31 4540 0.444 3.665 5.086 0.2751 -0.6725 0.4958 55POPC O32 4541 0.441 3.577 5.172 -0.0655 -0.3384 -0.0174 55POPC C32 4542 0.487 3.637 4.947 0.5710 -0.1634 0.0081 55POPC H2X 4543 0.407 3.597 4.881 0.1604 -1.9493 1.5244 55POPC H2Y 4544 0.573 3.567 4.952 0.4857 -0.3312 -0.7234 55POPC C23 4545 0.997 3.885 5.146 -0.0134 0.6916 0.0147 55POPC H3R 4546 1.024 3.803 5.216 -1.2369 0.6601 0.4808 55POPC H3S 4547 1.075 3.963 5.159 -1.2891 2.3070 -1.4767 55POPC C24 4548 1.002 3.830 5.005 -0.1394 -0.0706 -0.0048 55POPC H4R 4549 0.982 3.915 4.937 1.3677 0.2726 -0.0640 55POPC H4S 4550 0.917 3.762 4.984 -0.3129 -0.5342 1.9806 55POPC C25 4551 1.134 3.766 4.963 0.2758 0.1309 -0.3326 55POPC H5R 4552 1.170 3.681 5.024 -0.9107 -0.3999 -0.3522 55POPC H5S 4553 1.212 3.845 4.978 2.0275 -1.2457 -1.7487 55POPC C26 4554 1.127 3.727 4.813 0.4681 -0.1770 -0.0438 55POPC H6R 4555 1.123 3.820 4.752 -1.9186 -0.5818 -0.5947 55POPC H6S 4556 1.029 3.680 4.792 -0.3810 1.8124 -0.7962 55POPC C27 4557 1.235 3.627 4.756 -0.5005 0.3141 -0.4494 55POPC H7R 4558 1.208 3.591 4.654 -1.6842 2.3236 -0.8895 55POPC H7S 4559 1.239 3.542 4.828 0.1387 -0.0138 -0.8600 55POPC C28 4560 1.384 3.682 4.764 0.1016 -0.8075 0.3463 55POPC H8R 4561 1.448 3.598 4.730 0.1832 -0.5108 -0.2442 55POPC H8S 4562 1.409 3.704 4.870 1.3715 1.6054 -0.3760 55POPC C29 4563 1.415 3.805 4.687 -0.4333 -0.1443 -0.4216 55POPC H91 4564 1.470 3.882 4.743 1.5145 -2.6666 1.3383 55POPC C210 4565 1.382 3.842 4.565 0.1292 -0.0762 0.3401 55POPC H101 4566 1.400 3.946 4.537 -2.1904 0.4654 0.7008 55POPC C211 4567 1.324 3.761 4.453 -0.0910 0.0756 0.0627 55POPC H11R 4568 1.231 3.811 4.417 -0.6127 0.7842 2.2405 55POPC H11S 4569 1.313 3.660 4.498 0.8731 -0.2600 -0.4407 55POPC C212 4570 1.411 3.736 4.322 0.9025 0.5647 0.0157 55POPC H12R 4571 1.491 3.676 4.368 -3.0693 -2.6686 3.5472 55POPC H12S 4572 1.445 3.831 4.275 -1.7457 2.8004 2.2401 55POPC C213 4573 1.339 3.640 4.220 -0.6666 -0.1524 0.1962 55POPC H13R 4574 1.248 3.683 4.173 -0.6094 -2.2255 -1.9806 55POPC H13S 4575 1.323 3.540 4.266 0.9127 -0.2071 0.6691 55POPC C214 4576 1.440 3.615 4.096 -0.6315 -0.0985 0.3520 55POPC H14R 4577 1.528 3.553 4.123 -0.4479 0.1745 0.3875 55POPC H14S 4578 1.493 3.706 4.062 0.7036 -1.6533 -1.9338 55POPC C215 4579 1.379 3.539 3.976 -0.3037 0.3787 -0.7684 55POPC H15R 4580 1.435 3.555 3.881 -2.2576 0.5143 -1.9667 55POPC H15S 4581 1.273 3.569 3.959 -0.3683 -0.0823 -1.2106 55POPC C216 4582 1.392 3.385 3.987 0.3137 0.3534 -0.5325 55POPC H16R 4583 1.340 3.353 4.079 -0.2877 1.1728 -0.5760 55POPC H16S 4584 1.501 3.363 3.996 -0.0948 -1.2468 1.1063 55POPC C217 4585 1.339 3.311 3.865 -0.5882 -0.6444 0.6643 55POPC H17R 4586 1.375 3.362 3.773 0.0585 -2.9938 -0.4511 55POPC H17S 4587 1.228 3.319 3.864 -0.6870 -1.4567 -1.6935 55POPC C218 4588 1.372 3.162 3.857 -0.3019 -0.3677 -0.1404 55POPC H18R 4589 1.354 3.116 3.757 1.7572 -1.6551 0.0229 55POPC H18S 4590 1.312 3.107 3.933 -1.0540 -0.4297 -0.7607 55POPC H18T 4591 1.480 3.144 3.878 0.0792 1.1255 -0.7501 55POPC C33 4592 0.527 3.767 4.865 0.0865 -0.1210 -0.0105 55POPC H3X 4593 0.608 3.805 4.931 1.2620 -0.8648 -0.9764 55POPC H3Y 4594 0.435 3.828 4.876 -0.4104 -0.9761 0.7565 55POPC C34 4595 0.577 3.734 4.720 0.5389 0.2482 -0.0360 55POPC H4X 4596 0.493 3.694 4.660 -1.0314 1.6915 1.1140 55POPC H4Y 4597 0.653 3.653 4.723 0.1357 -0.1115 0.8475 55POPC C35 4598 0.626 3.852 4.630 0.0470 0.5609 0.0375 55POPC H5X 4599 0.567 3.944 4.650 -0.0711 0.3978 0.4680 55POPC H5Y 4600 0.610 3.811 4.528 -1.0966 -1.3188 0.9079 55POPC C36 4601 0.771 3.875 4.662 -0.2230 -0.3657 -0.1550 55POPC H6X 4602 0.819 3.775 4.661 0.8232 0.1072 0.6798 55POPC H6Y 4603 0.781 3.902 4.769 -0.8987 -2.4232 0.4724 55POPC C37 4604 0.840 3.991 4.587 0.1021 -0.6265 0.1508 55POPC H7X 4605 0.948 3.998 4.612 -0.0247 2.2715 0.2745 55POPC H7Y 4606 0.799 4.083 4.634 2.1811 1.7488 -2.2882 55POPC C38 4607 0.812 4.002 4.439 0.0314 -0.4270 1.0855 55POPC H8X 4608 0.840 4.103 4.402 0.4018 -0.6836 0.6644 55POPC H8Y 4609 0.705 3.997 4.413 0.9879 -3.6086 -3.2751 55POPC C39 4610 0.886 3.892 4.351 -1.0869 -0.6858 -0.0084 55POPC H9X 4611 0.891 3.795 4.405 -2.6014 0.4489 2.3319 55POPC H9Y 4612 0.990 3.923 4.331 -1.3808 -0.4586 -1.2706 55POPC C310 4613 0.825 3.867 4.216 0.5123 0.3782 -0.4899 55POPC H10X 4614 0.799 3.966 4.173 -0.5690 0.9687 1.4372 55POPC H10Y 4615 0.728 3.817 4.233 -0.4518 2.7166 1.5558 55POPC C311 4616 0.926 3.793 4.130 0.4575 -0.2485 0.1460 55POPC H11X 4617 0.930 3.689 4.169 0.4383 0.4401 2.1006 55POPC H11Y 4618 1.029 3.828 4.151 0.3075 0.1848 0.1803 55POPC C312 4619 0.908 3.794 3.974 0.5794 0.1809 -0.1573 55POPC H12X 4620 0.908 3.889 3.916 -1.4902 0.9203 0.9620 55POPC H12Y 4621 0.809 3.748 3.953 -0.3031 -0.3200 4.1401 55POPC C313 4622 1.020 3.713 3.908 -0.5952 0.6728 -0.2476 55POPC H13X 4623 1.017 3.614 3.959 -0.1607 0.7971 0.0275 55POPC H13Y 4624 1.120 3.757 3.928 -0.4653 0.1733 0.2253 55POPC C314 4625 1.029 3.698 3.753 -0.4851 0.4597 -0.1987 55POPC H14X 4626 0.924 3.673 3.726 0.0850 -2.5130 -0.0192 55POPC H14Y 4627 1.104 3.624 3.718 0.7531 2.3181 -1.6996 55POPC C315 4628 1.072 3.835 3.686 -0.6784 0.1439 0.2924 55POPC H15X 4629 1.175 3.869 3.713 -1.0661 1.7557 -0.2118 55POPC H15Y 4630 1.002 3.917 3.711 -0.8889 0.2433 -0.5957 55POPC C316 4631 1.071 3.821 3.535 -0.4654 0.5641 -0.2216 55POPC H16X 4632 1.112 3.720 3.513 0.9121 1.3161 -1.2739 55POPC H16Y 4633 1.145 3.889 3.487 -0.3002 0.6477 0.1532 55POPC H16Z 4634 0.968 3.824 3.495 -1.2272 -1.2327 1.4623 56POPC N 4635 4.462 1.561 5.817 0.2538 0.5838 0.0939 56POPC C12 4636 4.391 1.665 5.740 0.1338 -0.0285 0.1433 56POPC H12A 4637 4.470 1.735 5.718 0.7968 -1.4442 -2.4313 56POPC H12B 4638 4.322 1.719 5.803 -0.1120 -1.8370 1.5220 56POPC C13 4639 4.375 1.448 5.851 0.2840 0.1456 0.3010 56POPC H13A 4640 4.427 1.361 5.890 1.6622 -0.5763 -2.8688 56POPC H13B 4641 4.308 1.477 5.931 0.3898 -0.8609 0.7768 56POPC H13C 4642 4.315 1.422 5.765 0.9362 1.4700 -0.5919 56POPC C14 4643 4.590 1.506 5.749 0.2736 -0.0392 -0.4226 56POPC H14A 4644 4.662 1.586 5.736 -0.6388 0.6470 -1.3533 56POPC H14B 4645 4.637 1.439 5.819 0.5729 0.0928 -0.4972 56POPC H14C 4646 4.573 1.455 5.656 1.0392 -1.0355 -0.0348 56POPC C15 4647 4.522 1.626 5.936 -0.5133 -0.2100 -0.2681 56POPC H15A 4648 4.576 1.551 5.992 1.1867 1.0286 -0.1413 56POPC H15B 4649 4.458 1.683 6.001 -1.0202 0.7703 -1.5844 56POPC H15C 4650 4.602 1.688 5.899 -0.7477 -0.9862 -2.1496 56POPC C11 4651 4.326 1.620 5.608 0.3571 0.1108 -0.4315 56POPC H11A 4652 4.407 1.572 5.549 -0.3236 1.3271 -2.4647 56POPC H11B 4653 4.303 1.716 5.557 -1.9754 0.0102 0.3445 56POPC P 4654 4.075 1.605 5.676 0.2417 -0.0369 0.2500 56POPC O13 4655 4.100 1.693 5.791 -0.0885 0.1552 0.5960 56POPC O14 4656 3.972 1.502 5.692 -0.4693 -0.3420 -0.3781 56POPC O12 4657 4.210 1.539 5.629 -0.2539 0.1392 -0.4492 56POPC O11 4658 4.024 1.700 5.561 0.0402 -0.2793 -0.0518 56POPC C1 4659 3.968 1.649 5.447 0.0655 0.6542 0.2164 56POPC HA 4660 3.906 1.732 5.407 -0.2915 0.3506 0.1315 56POPC HB 4661 3.896 1.566 5.464 0.4198 0.0038 -1.2739 56POPC C2 4662 4.066 1.588 5.342 0.5641 0.2331 -0.3290 56POPC HS 4663 4.109 1.496 5.387 1.1993 1.3212 1.4057 56POPC O21 4664 4.153 1.695 5.306 0.6626 -0.7318 1.0949 56POPC C21 4665 4.276 1.656 5.273 0.0273 0.1046 -0.1630 56POPC O22 4666 4.315 1.541 5.281 -0.1651 -1.0265 -0.0816 56POPC C22 4667 4.368 1.768 5.220 0.8421 -0.3033 -0.4735 56POPC H2R 4668 4.348 1.863 5.274 -1.6654 0.1529 -2.0252 56POPC H2S 4669 4.329 1.789 5.117 -2.4720 -0.6115 0.5972 56POPC C3 4670 3.983 1.544 5.218 0.2785 0.2007 0.6636 56POPC HX 4671 3.914 1.625 5.188 -0.1357 -0.3438 0.1170 56POPC HY 4672 3.920 1.460 5.254 2.2484 -2.4649 -1.6792 56POPC O31 4673 4.058 1.501 5.105 0.0917 -0.4396 -0.2371 56POPC C31 4674 4.132 1.393 5.123 0.5724 0.1754 0.0572 56POPC O32 4675 4.120 1.316 5.221 0.1251 -0.1404 0.0080 56POPC C32 4676 4.212 1.367 4.993 -0.5699 -0.0849 -0.2209 56POPC H2X 4677 4.313 1.389 5.032 -0.6884 -0.2641 0.1938 56POPC H2Y 4678 4.188 1.440 4.913 1.5754 1.0464 0.0908 56POPC C23 4679 4.516 1.726 5.220 0.2725 -0.6426 0.2386 56POPC H3R 4680 4.538 1.635 5.162 0.0868 -0.1032 -0.6927 56POPC H3S 4681 4.553 1.714 5.324 -1.8356 -1.7392 0.9234 56POPC C24 4682 4.607 1.832 5.154 0.2136 -0.8150 0.1806 56POPC H4R 4683 4.584 1.830 5.046 -0.9575 -0.8986 0.4231 56POPC H4S 4684 4.705 1.784 5.179 0.8400 -0.1424 -0.9071 56POPC C25 4685 4.596 1.974 5.211 -0.5189 0.0152 -0.1926 56POPC H5R 4686 4.575 1.983 5.320 -1.2665 0.9942 -0.3976 56POPC H5S 4687 4.515 2.021 5.151 -1.0603 -1.3767 -0.5877 56POPC C26 4688 4.712 2.069 5.182 0.6733 0.4263 0.2505 56POPC H6R 4689 4.762 2.058 5.083 0.1530 -1.6059 0.1761 56POPC H6S 4690 4.794 2.043 5.253 0.8975 3.0394 1.0464 56POPC C27 4691 4.672 2.213 5.205 0.0380 -0.2585 0.1878 56POPC H7R 4692 4.625 2.215 5.306 0.3939 -1.7838 0.4096 56POPC H7S 4693 4.594 2.252 5.137 -1.1863 -0.7530 1.2492 56POPC C28 4694 4.795 2.311 5.194 -1.0706 0.6418 1.3724 56POPC H8R 4695 4.859 2.305 5.104 -0.6988 0.0234 1.6710 56POPC H8S 4696 4.867 2.299 5.278 -1.8217 -0.3564 1.8949 56POPC C29 4697 4.743 2.454 5.194 0.7228 0.7766 -0.3298 56POPC H91 4698 4.773 2.501 5.289 0.3374 -1.3112 0.8859 56POPC C210 4699 4.656 2.516 5.114 0.4284 -0.1843 -0.3228 56POPC H101 4700 4.630 2.621 5.127 1.7233 0.2619 -1.1061 56POPC C211 4701 4.601 2.449 4.987 -0.2880 0.0892 -0.2383 56POPC H11R 4702 4.653 2.354 4.961 -0.3756 0.4438 -1.8494 56POPC H11S 4703 4.639 2.506 4.899 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-0.5201 56POPC H17S 4721 4.466 2.226 4.318 -0.4791 2.7018 -0.9877 56POPC C218 4722 4.677 2.190 4.286 0.1785 -0.4062 -0.5963 56POPC H18R 4723 4.642 2.096 4.237 -3.1213 0.8346 -0.8834 56POPC H18S 4724 4.765 2.171 4.351 0.9827 -2.2224 -2.1117 56POPC H18T 4725 4.721 2.252 4.204 1.4134 1.6989 1.5213 56POPC C33 4726 4.204 1.217 4.942 -0.2400 0.2562 0.1520 56POPC H3X 4727 4.199 1.151 5.031 1.7644 0.6700 0.6260 56POPC H3Y 4728 4.305 1.197 4.900 -0.2493 2.8999 -1.3532 56POPC C34 4729 4.094 1.188 4.836 0.0201 -0.4485 -0.0482 56POPC H4X 4730 4.111 1.267 4.761 -1.5021 1.3486 1.3902 56POPC H4Y 4731 3.997 1.211 4.885 0.5436 1.8199 0.0524 56POPC C35 4732 4.091 1.057 4.756 0.1151 0.6447 -0.5397 56POPC H5X 4733 4.031 0.984 4.815 -2.9699 1.8428 -1.9367 56POPC H5Y 4734 4.193 1.017 4.743 -0.0496 -0.4395 1.1259 56POPC C36 4735 4.018 1.071 4.621 0.4099 -0.5887 0.0227 56POPC H6X 4736 3.910 1.092 4.635 0.9731 2.0691 0.8716 56POPC H6Y 4737 4.033 0.976 4.565 -0.7648 -0.2636 -0.8810 56POPC C37 4738 4.068 1.186 4.530 -0.2599 -0.4464 -0.1435 56POPC H7X 4739 4.179 1.190 4.529 -0.2312 -1.1269 -0.9583 56POPC H7Y 4740 4.021 1.281 4.565 -0.6478 0.7352 -3.4984 56POPC C38 4741 4.037 1.157 4.386 -0.6681 0.1193 0.0297 56POPC H8X 4742 4.054 1.050 4.361 -0.7449 0.4304 -1.4219 56POPC H8Y 4743 4.105 1.217 4.322 2.1537 -0.7641 2.0275 56POPC C39 4744 3.895 1.202 4.351 -0.6663 0.4637 -0.6321 56POPC H9X 4745 3.898 1.313 4.358 2.0148 0.3447 2.2214 56POPC H9Y 4746 3.826 1.168 4.431 0.4062 0.5958 0.3850 56POPC C310 4747 3.860 1.145 4.216 -0.2644 0.0737 -0.2836 56POPC H10X 4748 3.852 1.034 4.221 -1.2628 0.1691 0.7226 56POPC H10Y 4749 3.939 1.171 4.143 0.6849 -4.2668 -1.1083 56POPC C311 4750 3.741 1.214 4.173 -0.2998 0.1711 -1.2415 56POPC H11X 4751 3.773 1.320 4.161 2.6465 -0.5149 -0.2610 56POPC H11Y 4752 3.664 1.221 4.253 1.0237 0.8947 0.0037 56POPC C312 4753 3.679 1.163 4.045 -0.1640 0.7109 0.4645 56POPC H12X 4754 3.651 1.057 4.056 -1.0172 0.8730 -0.0671 56POPC H12Y 4755 3.762 1.167 3.971 -1.8744 -1.0383 -1.6957 56POPC C313 4756 3.565 1.246 3.983 -0.4902 0.3909 0.2582 56POPC H13X 4757 3.524 1.196 3.893 -0.7333 1.4557 -0.2495 56POPC H13Y 4758 3.615 1.340 3.952 0.2201 -0.0894 -0.0526 56POPC C314 4759 3.445 1.282 4.080 -0.3630 -0.2675 -0.4868 56POPC H14X 4760 3.487 1.340 4.166 -1.9856 1.2967 -0.6808 56POPC H14Y 4761 3.418 1.190 4.136 3.2858 0.1002 2.2601 56POPC C315 4762 3.329 1.353 4.017 -0.9706 -0.1541 -0.5200 56POPC H15X 4763 3.316 1.319 3.912 0.8487 -0.0504 -0.8108 56POPC H15Y 4764 3.365 1.457 4.006 -1.4423 0.0088 -0.5625 56POPC C316 4765 3.199 1.351 4.100 -0.1212 0.0466 -0.1441 56POPC H16X 4766 3.198 1.436 4.172 2.7644 0.7416 -0.7965 56POPC H16Y 4767 3.179 1.253 4.149 2.4429 0.2957 1.6317 56POPC H16Z 4768 3.120 1.378 4.028 0.8949 -0.1134 -1.3598 57POPC N 4769 2.858 0.090 6.013 0.1165 0.0573 -0.0976 57POPC C12 4770 2.999 0.138 5.960 0.0526 -0.3129 0.6342 57POPC H12A 4771 3.037 0.058 5.899 1.5486 1.6925 -1.2318 57POPC H12B 4772 3.072 0.146 6.040 -1.9872 0.5287 2.5089 57POPC C13 4773 2.794 0.204 6.079 0.0476 0.0674 -0.0658 57POPC H13A 4774 2.842 0.237 6.170 0.1246 -2.0704 0.7103 57POPC H13B 4775 2.798 0.285 6.007 1.1394 -0.1373 -0.2576 57POPC H13C 4776 2.693 0.172 6.098 0.1993 -1.0547 -1.0284 57POPC C14 4777 2.778 0.033 5.904 -0.8654 0.4542 -0.3913 57POPC H14A 4778 2.827 6.438 5.858 -1.1013 0.2688 -0.3077 57POPC H14B 4779 2.681 6.487 5.936 0.4689 -1.7284 1.6451 57POPC H14C 4780 2.757 0.105 5.826 0.0026 1.0961 -0.0590 57POPC C15 4781 2.867 6.484 6.129 -1.1490 0.3225 -0.3892 57POPC H15A 4782 2.939 6.406 6.109 0.5396 1.7958 -0.2635 57POPC H15B 4783 2.777 6.427 6.146 0.3178 -1.8452 0.5935 57POPC H15C 4784 2.891 0.054 6.216 -0.4623 1.2845 -1.2106 57POPC C11 4785 3.009 0.253 5.859 -0.0789 0.1797 -0.4242 57POPC H11A 4786 2.933 0.229 5.781 -2.2890 0.5754 1.4976 57POPC H11B 4787 3.108 0.251 5.809 1.1346 0.0060 1.8514 57POPC P 4788 3.110 0.443 6.015 0.0158 0.3184 -0.2405 57POPC O13 4789 3.185 0.334 6.087 -0.5073 0.1635 0.5922 57POPC O14 4790 3.044 0.542 6.094 -0.4138 -0.8842 0.6265 57POPC O12 4791 2.991 0.379 5.933 0.3124 0.3986 0.0474 57POPC O11 4792 3.198 0.508 5.904 0.5110 0.2945 0.1422 57POPC C1 4793 3.140 0.607 5.819 -0.0470 0.2343 0.1191 57POPC HA 4794 3.172 0.707 5.853 1.1731 0.0446 -0.4194 57POPC HB 4795 3.029 0.610 5.823 -0.0463 -0.0385 0.4009 57POPC C2 4796 3.181 0.603 5.665 0.8216 -0.1092 -0.0146 57POPC HS 4797 3.134 0.683 5.603 1.2397 0.2464 0.1199 57POPC O21 4798 3.145 0.485 5.591 0.3140 -0.6740 0.1404 57POPC C21 4799 3.016 0.471 5.577 -0.2861 0.4110 -0.1617 57POPC O22 4800 2.925 0.543 5.615 0.1954 -0.1480 0.1940 57POPC C22 4801 2.998 0.340 5.508 0.1312 0.5219 -0.5136 57POPC H2R 4802 2.899 0.293 5.529 0.5851 -2.2651 -3.7719 57POPC H2S 4803 3.066 0.264 5.552 0.5923 0.5032 -1.2462 57POPC C3 4804 3.332 0.622 5.643 -0.9120 -0.1403 -1.0269 57POPC HX 4805 3.374 0.549 5.716 -0.3055 0.0828 -1.1452 57POPC HY 4806 3.355 0.723 5.683 0.8870 -1.7588 2.4272 57POPC O31 4807 3.389 0.596 5.516 -0.0681 -0.2611 -0.1145 57POPC C31 4808 3.370 0.690 5.421 -0.2022 -0.0797 0.6768 57POPC O32 4809 3.303 0.791 5.431 0.3822 0.1308 -0.5140 57POPC C32 4810 3.451 0.641 5.294 -0.3986 -0.0113 0.3427 57POPC H2X 4811 3.384 0.565 5.247 0.0615 -0.2376 0.0465 57POPC H2Y 4812 3.551 0.602 5.324 0.5373 0.0581 -2.3925 57POPC C23 4813 3.015 0.337 5.357 -0.3350 0.1931 0.2030 57POPC H3R 4814 2.952 0.422 5.324 -1.8327 0.6893 3.8752 57POPC H3S 4815 2.966 0.252 5.307 0.0088 0.3516 -0.4168 57POPC C24 4816 3.166 0.350 5.320 -0.7164 0.6024 0.0532 57POPC H4R 4817 3.224 0.260 5.351 -2.1369 0.2039 1.7101 57POPC H4S 4818 3.218 0.441 5.356 0.8189 0.8401 -2.5134 57POPC C25 4819 3.177 0.366 5.166 -0.0635 -0.0620 -0.3692 57POPC H5R 4820 3.146 0.271 5.117 1.8147 -0.7258 -0.3627 57POPC H5S 4821 3.285 0.380 5.144 0.0609 1.7514 1.1665 57POPC C26 4822 3.107 0.491 5.111 0.0799 -0.3165 0.8677 57POPC H6R 4823 3.117 0.577 5.180 -0.1998 0.5264 -0.1105 57POPC H6S 4824 3.000 0.466 5.096 0.4313 -0.9744 -0.7269 57POPC C27 4825 3.170 0.516 4.974 0.3813 0.4989 0.6875 57POPC H7R 4826 3.243 0.437 4.946 -0.1061 0.1601 0.3700 57POPC H7S 4827 3.226 0.612 4.969 2.3108 -0.6228 -0.6962 57POPC C28 4828 3.069 0.512 4.857 0.0314 0.1138 0.5258 57POPC H8R 4829 2.998 0.596 4.869 -0.9530 -0.5934 -0.1482 57POPC H8S 4830 3.007 0.420 4.862 0.5502 -0.1905 1.7273 57POPC C29 4831 3.144 0.521 4.732 -0.8481 -0.1945 0.0994 57POPC H91 4832 3.204 0.431 4.708 0.0168 0.2296 0.6070 57POPC C210 4833 3.141 0.611 4.636 -0.1767 -0.0531 -0.8765 57POPC H101 4834 3.208 0.602 4.549 0.1835 -0.4800 -0.5582 57POPC C211 4835 3.060 0.737 4.638 0.0277 0.0953 0.2667 57POPC H11R 4836 3.008 0.743 4.736 0.2535 0.3024 0.3737 57POPC H11S 4837 2.979 0.729 4.563 1.6306 -1.4644 -1.4092 57POPC C212 4838 3.141 0.863 4.605 0.1179 -0.2271 0.5211 57POPC H12R 4839 3.236 0.866 4.663 0.2640 3.5161 0.3313 57POPC H12S 4840 3.098 0.956 4.647 1.5896 0.8086 -0.1859 57POPC C213 4841 3.180 0.882 4.462 -0.1128 0.3301 0.8007 57POPC H13R 4842 3.254 0.805 4.431 -0.1746 -0.3192 2.1975 57POPC H13S 4843 3.226 0.982 4.447 1.2257 -0.7155 -3.5586 57POPC C214 4844 3.069 0.870 4.355 1.2774 0.2308 -0.7068 57POPC H14R 4845 2.978 0.923 4.388 0.2184 -1.6903 -0.4125 57POPC H14S 4846 3.045 0.762 4.354 -1.2199 0.7224 -1.6997 57POPC C215 4847 3.105 0.932 4.219 -0.5952 -0.1981 -0.0178 57POPC H15R 4848 3.207 0.892 4.199 -0.1435 1.2609 -0.7623 57POPC H15S 4849 3.104 1.043 4.229 0.6172 -0.1838 0.1546 57POPC C216 4850 3.001 0.910 4.105 0.3241 0.2112 0.7739 57POPC H16R 4851 3.025 0.978 4.021 -1.5511 -1.4185 -1.1909 57POPC H16S 4852 2.897 0.938 4.134 -0.1065 0.5345 -0.9920 57POPC C217 4853 2.996 0.770 4.046 0.2877 0.0959 -0.4134 57POPC H17R 4854 2.913 0.774 3.971 1.6252 -0.4959 -1.9818 57POPC H17S 4855 2.975 0.694 4.125 0.6801 -0.7212 -1.0839 57POPC C218 4856 3.115 0.732 3.971 0.2651 0.4050 0.0930 57POPC H18R 4857 3.108 0.631 3.924 1.5905 1.4535 -2.5243 57POPC H18S 4858 3.205 0.726 4.036 -0.2689 0.0153 0.8072 57POPC H18T 4859 3.130 0.800 3.885 0.2486 -0.2886 -0.4694 57POPC C33 4860 3.477 0.745 5.187 -0.0558 -0.7882 0.4687 57POPC H3X 4861 3.503 0.844 5.231 1.5197 -1.3555 0.9109 57POPC H3Y 4862 3.396 0.763 5.114 0.1712 -0.1950 0.3601 57POPC C34 4863 3.594 0.707 5.089 -0.2162 0.1988 0.1213 57POPC H4X 4864 3.580 0.600 5.062 -0.3107 -0.2888 2.0007 57POPC H4Y 4865 3.690 0.705 5.144 0.4246 -1.6057 -0.9719 57POPC C35 4866 3.598 0.801 4.970 -0.2005 -0.0086 -0.2257 57POPC H5X 4867 3.699 0.846 4.972 0.1304 -0.6244 -1.6346 57POPC H5Y 4868 3.528 0.887 4.980 -3.5973 -2.5469 -0.1489 57POPC C36 4869 3.571 0.734 4.838 0.2396 0.8121 -0.3824 57POPC H6X 4870 3.466 0.698 4.831 0.5606 -0.6097 1.3438 57POPC H6Y 4871 3.629 0.641 4.830 -0.2336 0.5990 -1.4772 57POPC C37 4872 3.594 0.822 4.716 -0.0742 0.0494 0.0023 57POPC H7X 4873 3.699 0.857 4.703 -0.4373 1.3424 0.4267 57POPC H7Y 4874 3.527 0.909 4.732 -1.1118 -0.3449 -1.8986 57POPC C38 4875 3.563 0.753 4.583 -0.3811 1.0198 0.0926 57POPC H8X 4876 3.455 0.727 4.576 0.1028 -1.0145 -0.4495 57POPC H8Y 4877 3.620 0.658 4.574 -0.9476 0.6678 0.1195 57POPC C39 4878 3.597 0.817 4.449 0.0698 0.0685 0.0791 57POPC H9X 4879 3.704 0.847 4.451 -0.3552 1.7899 -1.0534 57POPC H9Y 4880 3.543 0.914 4.449 0.5145 0.3314 0.7884 57POPC C310 4881 3.567 0.727 4.326 0.5269 0.2625 -0.4631 57POPC H10X 4882 3.465 0.689 4.350 1.3634 -0.5605 2.0330 57POPC H10Y 4883 3.633 0.641 4.349 -0.7122 -0.4959 0.3885 57POPC C311 4884 3.567 0.805 4.199 -0.3810 0.8268 -0.1643 57POPC H11X 4885 3.673 0.832 4.178 0.0162 -1.5994 -1.6399 57POPC H11Y 4886 3.500 0.893 4.201 0.5492 1.5867 -1.0522 57POPC C312 4887 3.534 0.723 4.072 0.5522 -0.3003 0.6103 57POPC H12X 4888 3.434 0.675 4.085 0.0169 0.6280 0.0348 57POPC H12Y 4889 3.600 0.638 4.044 0.2419 -0.2895 -0.1791 57POPC C313 4890 3.535 0.819 3.954 -0.6097 0.6850 -0.4134 57POPC H13X 4891 3.640 0.854 3.938 -0.6742 1.0092 -0.1365 57POPC H13Y 4892 3.466 0.906 3.956 -0.4216 0.8691 2.3997 57POPC C314 4893 3.495 0.742 3.824 0.1074 0.1999 0.3078 57POPC H14X 4894 3.407 0.677 3.845 -1.1005 1.1838 -1.4932 57POPC H14Y 4895 3.576 0.671 3.795 -1.9928 -1.8562 -0.8356 57POPC C315 4896 3.470 0.837 3.704 -0.0971 0.5656 0.7443 57POPC H15X 4897 3.562 0.874 3.654 0.3099 -3.8646 -2.3635 57POPC H15Y 4898 3.410 0.924 3.739 0.1062 0.2344 1.9478 57POPC C316 4899 3.398 0.755 3.595 0.3667 0.2470 0.2686 57POPC H16X 4900 3.380 0.822 3.508 0.2887 -0.1122 0.0064 57POPC H16Y 4901 3.301 0.708 3.624 0.2996 -1.1441 -2.0177 57POPC H16Z 4902 3.466 0.672 3.569 -0.2400 -0.1276 -0.1697 58POPC N 4903 2.024 2.119 6.311 -0.5868 -1.2628 -0.0188 58POPC C12 4904 1.919 2.081 6.208 0.2113 0.0452 -0.2113 58POPC H12A 4905 1.827 2.050 6.256 -1.8246 3.2756 -1.6770 58POPC H12B 4906 1.943 1.984 6.167 -0.5400 -0.1329 -0.2391 58POPC C13 4907 2.158 2.141 6.251 0.3486 0.8784 -0.3651 58POPC H13A 4908 2.194 2.047 6.211 0.7330 0.3056 1.2253 58POPC H13B 4909 2.158 2.205 6.164 -0.2818 -1.1324 -1.9297 58POPC H13C 4910 2.217 2.174 6.335 -0.0748 0.7856 -0.0279 58POPC C14 4911 1.984 2.253 6.378 -0.6919 0.2027 0.2740 58POPC H14A 4912 1.943 2.318 6.302 2.5550 0.7799 -1.1532 58POPC H14B 4913 1.909 2.232 6.453 0.3657 -2.1185 0.7885 58POPC H14C 4914 2.070 2.297 6.425 0.5768 -1.1552 -0.6690 58POPC C15 4915 2.027 2.015 6.427 0.1209 -0.6099 -0.4091 58POPC H15A 4916 2.079 1.929 6.387 -0.8187 -1.8084 0.8378 58POPC H15B 4917 1.929 1.979 6.454 0.2910 -1.3231 -0.7242 58POPC H15C 4918 2.077 2.054 6.514 1.0412 -1.0826 -0.7172 58POPC C11 4919 1.890 2.183 6.094 -0.4483 0.2317 -0.3315 58POPC H11A 4920 1.834 2.131 6.014 -0.2978 0.6793 -0.7262 58POPC H11B 4921 1.988 2.214 6.052 -1.3964 1.4142 -1.7672 58POPC P 4922 1.665 2.285 6.159 0.2896 0.5291 -0.3434 58POPC O13 4923 1.614 2.402 6.238 0.4713 0.2685 -0.2242 58POPC O14 4924 1.635 2.151 6.213 -0.1794 -0.0573 -0.0230 58POPC O12 4925 1.827 2.302 6.142 0.5305 0.6389 -0.1524 58POPC O11 4926 1.611 2.293 6.009 0.0447 -0.1432 -0.4556 58POPC C1 4927 1.668 2.402 5.933 -0.5705 -0.5000 0.4363 58POPC HA 4928 1.672 2.362 5.829 -1.5998 -0.7794 0.4910 58POPC HB 4929 1.769 2.433 5.966 -0.4829 1.1108 -1.1476 58POPC C2 4930 1.586 2.535 5.925 0.0886 0.6042 0.0203 58POPC HS 4931 1.555 2.566 6.027 -0.1564 -0.7447 0.3694 58POPC O21 4932 1.481 2.516 5.833 0.5183 0.5133 -0.3584 58POPC C21 4933 1.375 2.579 5.858 0.2055 -0.0740 0.6661 58POPC O22 4934 1.358 2.668 5.939 0.2634 -0.4414 -0.0373 58POPC C22 4935 1.264 2.525 5.760 -0.2370 -0.4693 -0.0765 58POPC H2R 4936 1.166 2.552 5.805 -1.0321 -0.9887 -1.4499 58POPC H2S 4937 1.277 2.415 5.757 -1.7615 -0.6534 -2.1211 58POPC C3 4938 1.674 2.654 5.875 0.2891 0.8538 -0.1216 58POPC HX 4939 1.767 2.672 5.933 -0.5072 0.2129 1.4226 58POPC HY 4940 1.608 2.743 5.881 -1.3076 -0.3521 3.7695 58POPC O31 4941 1.723 2.628 5.746 0.6062 0.2202 0.2649 58POPC C31 4942 1.662 2.686 5.649 0.3850 0.1203 -0.6374 58POPC O32 4943 1.568 2.764 5.658 0.0023 -0.5242 0.4429 58POPC C32 4944 1.737 2.659 5.517 0.0094 0.0425 -0.1476 58POPC H2X 4945 1.809 2.576 5.537 -0.7150 -0.5210 0.1831 58POPC H2Y 4946 1.806 2.746 5.512 -1.5070 1.4278 1.5825 58POPC C23 4947 1.254 2.590 5.624 0.7010 0.1770 0.9632 58POPC H3R 4948 1.345 2.600 5.562 -0.4149 -1.2787 -0.9938 58POPC H3S 4949 1.222 2.695 5.635 -0.5980 0.1468 -1.8292 58POPC C24 4950 1.145 2.529 5.534 -0.5009 -0.1165 -0.5584 58POPC H4R 4951 1.057 2.508 5.598 -0.3592 -1.1862 -0.6994 58POPC H4S 4952 1.185 2.430 5.503 2.0882 -0.1821 2.4291 58POPC C25 4953 1.104 2.620 5.415 0.1669 -0.3750 -0.1528 58POPC H5R 4954 1.195 2.672 5.378 -0.6422 3.9167 3.1624 58POPC H5S 4955 1.028 2.699 5.434 0.1998 0.0659 -1.7113 58POPC C26 4956 1.052 2.539 5.295 -0.1196 -0.3781 -0.4236 58POPC H6R 4957 0.955 2.491 5.320 0.8765 -2.1160 0.3098 58POPC H6S 4958 1.119 2.450 5.282 -0.5008 -0.6296 -0.6968 58POPC C27 4959 1.044 2.612 5.157 0.4545 -0.3564 -0.5786 58POPC H7R 4960 1.142 2.663 5.146 0.1620 1.0077 2.3702 58POPC H7S 4961 0.970 2.694 5.165 -1.6079 -2.2938 1.6957 58POPC C28 4962 1.016 2.514 5.032 -0.7163 -0.6994 0.1043 58POPC H8R 4963 0.924 2.452 5.042 -0.4904 -1.0979 -0.2593 58POPC H8S 4964 1.111 2.457 5.020 -1.3201 -1.6501 -0.3235 58POPC C29 4965 0.986 2.598 4.911 -0.0066 0.2638 0.8310 58POPC H91 4966 0.921 2.683 4.935 1.0498 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C216 4984 1.288 2.296 4.178 0.3410 -0.2521 0.2025 58POPC H16R 4985 1.372 2.222 4.179 -1.7534 -2.7567 0.8910 58POPC H16S 4986 1.333 2.396 4.157 2.6695 -0.8969 1.7079 58POPC C217 4987 1.187 2.252 4.066 -1.3033 -0.1047 -0.3009 58POPC H17R 4988 1.251 2.256 3.975 -1.5793 -4.8066 -0.9652 58POPC H17S 4989 1.113 2.335 4.056 -2.2918 -0.8700 0.4664 58POPC C218 4990 1.110 2.124 4.080 0.0251 0.2881 -0.1542 58POPC H18R 4991 1.008 2.130 4.124 -0.9543 -3.2775 -1.5579 58POPC H18S 4992 1.155 2.052 4.152 2.3737 1.2509 -0.5602 58POPC H18T 4993 1.085 2.074 3.985 -0.6657 1.3577 -0.5533 58POPC C33 4994 1.652 2.638 5.389 0.3905 0.2131 0.0215 58POPC H3X 4995 1.586 2.728 5.386 0.5259 0.2906 -1.1038 58POPC H3Y 4996 1.585 2.551 5.406 0.6367 -0.0376 -0.2840 58POPC C34 4997 1.732 2.624 5.256 0.3486 -0.7122 -0.8006 58POPC H4X 4998 1.764 2.519 5.244 1.6189 -0.3730 -0.5907 58POPC H4Y 4999 1.821 2.691 5.258 -1.0429 1.2343 -1.0053 58POPC C35 5000 1.647 2.657 5.132 0.7148 -0.1649 0.7907 58POPC H5X 5001 1.719 2.675 5.050 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5019 1.751 2.825 4.588 1.3212 -0.5803 -2.0099 58POPC H11Y 5020 1.580 2.880 4.570 1.7624 1.3372 -0.2693 58POPC C312 5021 1.649 2.806 4.398 -0.8122 -0.4713 0.1957 58POPC H12X 5022 1.672 2.909 4.365 1.2530 -1.0863 -0.4369 58POPC H12Y 5023 1.550 2.779 4.355 -0.1148 -1.5356 -0.8239 58POPC C313 5024 1.745 2.706 4.327 -0.5689 -0.2314 -0.4802 58POPC H13X 5025 1.706 2.604 4.346 -0.1442 -0.0149 1.8207 58POPC H13Y 5026 1.839 2.718 4.384 -1.1283 3.5775 -0.0888 58POPC C314 5027 1.759 2.729 4.175 -0.6388 0.2595 -0.0765 58POPC H14X 5028 1.792 2.834 4.161 -0.0593 0.3460 1.7654 58POPC H14Y 5029 1.657 2.725 4.131 0.1063 1.1466 -2.0412 58POPC C315 5030 1.845 2.623 4.121 0.2842 -0.7288 1.1834 58POPC H15X 5031 1.787 2.529 4.121 0.6263 -1.0045 -1.2706 58POPC H15Y 5032 1.935 2.601 4.184 1.1925 0.3405 0.3116 58POPC C316 5033 1.872 2.649 3.972 -0.5228 0.1868 -0.2089 58POPC H16X 5034 1.921 2.749 3.966 2.3381 -1.0674 0.8646 58POPC H16Y 5035 1.776 2.664 3.917 -0.5831 -0.6873 -0.3494 58POPC H16Z 5036 1.939 2.570 3.933 0.2494 -0.7958 2.8385 59POPC N 5037 1.100 3.711 5.913 -0.0805 -0.0126 0.1696 59POPC C12 5038 1.205 3.825 5.917 0.1974 0.5460 0.8776 59POPC H12A 5039 1.206 3.888 5.829 0.5455 1.8697 1.7908 59POPC H12B 5040 1.300 3.775 5.913 0.8620 1.8056 -2.9909 59POPC C13 5041 0.967 3.768 5.926 0.2385 0.7530 -0.7604 59POPC H13A 5042 0.903 3.695 5.878 2.5111 -0.8320 -1.5452 59POPC H13B 5043 0.935 3.799 6.025 -0.2709 -2.9697 0.3853 59POPC H13C 5044 0.971 3.846 5.851 0.1644 0.5089 -1.0178 59POPC C14 5045 1.101 3.635 5.785 0.9499 -0.2968 -0.3227 59POPC H14A 5046 1.075 3.703 5.706 0.3377 0.2582 0.3348 59POPC H14B 5047 1.199 3.593 5.772 0.7024 -1.8997 2.1965 59POPC H14C 5048 1.021 3.563 5.796 0.4638 0.3407 0.4478 59POPC C15 5049 1.139 3.617 6.024 -0.1211 0.0244 -0.1911 59POPC H15A 5050 1.122 3.655 6.124 -0.7388 -1.6492 0.3811 59POPC H15B 5051 1.245 3.601 6.017 -0.0661 -1.2767 2.3392 59POPC H15C 5052 1.084 3.524 6.024 0.4262 -0.3126 -1.1247 59POPC C11 5053 1.204 3.919 6.041 0.1030 0.0455 0.1232 59POPC H11A 5054 1.299 3.966 6.075 0.9138 -2.3300 1.4139 59POPC H11B 5055 1.176 3.856 6.129 1.4964 -0.6910 0.0655 59POPC P 5056 1.142 4.149 5.926 0.4850 -0.0894 -0.3240 59POPC O13 5057 1.250 4.228 5.989 -0.2572 0.2203 0.4277 59POPC O14 5058 1.015 4.218 5.909 -0.7063 0.7108 0.7744 59POPC O12 5059 1.114 4.029 6.019 0.5853 -0.0766 0.8340 59POPC O11 5060 1.199 4.104 5.792 0.4243 -0.1160 0.2996 59POPC C1 5061 1.111 4.057 5.689 -0.4821 0.1681 -0.2286 59POPC HA 5062 1.018 4.116 5.677 0.2421 1.1616 -1.0622 59POPC HB 5063 1.078 3.955 5.720 0.6923 -0.3685 -0.6742 59POPC C2 5064 1.192 4.034 5.556 -0.3891 0.1480 0.0149 59POPC HS 5065 1.123 4.005 5.474 -0.8546 -2.3066 1.1768 59POPC O21 5066 1.291 3.933 5.581 0.0025 -0.5057 -0.0589 59POPC C21 5067 1.344 3.876 5.474 -0.7791 -0.4017 0.2086 59POPC O22 5068 1.312 3.909 5.359 -0.4053 -0.1764 0.4164 59POPC C22 5069 1.452 3.773 5.515 -0.7354 -0.0125 0.4636 59POPC H2R 5070 1.434 3.758 5.623 -3.4286 1.5867 0.3253 59POPC H2S 5071 1.556 3.813 5.517 -0.8501 0.4977 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5107 1.433 3.334 4.656 0.8781 -0.4500 0.4587 59POPC H12S 5108 1.425 3.180 4.561 -0.1770 0.7831 -2.3815 59POPC C213 5109 1.565 3.337 4.475 0.2197 0.5724 -0.7453 59POPC H13R 5110 1.645 3.401 4.518 -0.5403 0.9219 0.2049 59POPC H13S 5111 1.480 3.395 4.431 1.1140 1.7883 -0.9203 59POPC C214 5112 1.628 3.237 4.376 -0.3520 -0.2079 0.7342 59POPC H14R 5113 1.541 3.184 4.332 -0.7762 0.2044 1.0682 59POPC H14S 5114 1.691 3.166 4.432 1.8761 0.6296 -0.5791 59POPC C215 5115 1.707 3.323 4.278 -0.6035 -0.0474 0.0778 59POPC H15R 5116 1.786 3.383 4.327 3.5349 -2.0798 -3.3588 59POPC H15S 5117 1.647 3.403 4.230 -2.0841 -1.7778 -1.0716 59POPC C216 5118 1.766 3.241 4.168 -0.4038 -0.1187 -0.5008 59POPC H16R 5119 1.830 3.312 4.111 -0.4746 0.8597 0.6110 59POPC H16S 5120 1.694 3.189 4.100 -1.2844 -0.0189 0.3342 59POPC C217 5121 1.872 3.142 4.225 -0.3342 -0.4735 0.7625 59POPC H17R 5122 1.906 3.083 4.137 -1.3483 -0.6326 0.4569 59POPC H17S 5123 1.819 3.071 4.292 -2.0713 -0.2472 -0.2897 59POPC C218 5124 1.992 3.202 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60POPC H13B 5177 5.800 1.536 6.294 -0.5182 2.1058 0.2982 60POPC H13C 5178 5.716 1.462 6.168 -0.6904 0.8024 -0.4633 60POPC C14 5179 5.583 1.706 6.370 -0.0581 -0.5886 0.9386 60POPC H14A 5180 5.663 1.693 6.442 0.8684 -0.2500 -0.0077 60POPC H14B 5181 5.615 1.795 6.317 1.3454 -1.2269 0.6654 60POPC H14C 5182 5.493 1.719 6.428 0.8452 0.9921 2.0782 60POPC C15 5183 5.522 1.472 6.352 0.4680 -0.0529 0.1119 60POPC H15A 5184 5.512 1.392 6.280 2.4151 -1.3641 1.2153 60POPC H15B 5185 5.428 1.487 6.404 1.1244 0.1045 1.2754 60POPC H15C 5186 5.592 1.438 6.426 -1.8872 -1.8944 1.6718 60POPC C11 5187 5.535 1.753 6.070 0.3851 0.3900 0.4981 60POPC H11A 5188 5.536 1.846 6.132 1.3768 1.1614 -0.6197 60POPC H11B 5189 5.449 1.774 6.003 0.1959 -1.7695 0.0018 60POPC P 5190 5.690 1.848 5.879 0.2599 0.1632 -0.0683 60POPC O13 5191 5.796 1.780 5.800 -0.2602 0.2453 0.5014 60POPC O14 5192 5.720 1.981 5.939 -0.0880 0.5653 -0.5497 60POPC O12 5193 5.656 1.750 6.000 0.2420 0.3095 0.5097 60POPC O11 5194 5.556 1.848 5.791 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60POPC C28 5230 5.159 2.301 4.698 -0.3477 -0.7316 -0.1165 60POPC H8R 5231 5.156 2.283 4.589 0.8451 1.3511 -0.5503 60POPC H8S 5232 5.205 2.402 4.703 -2.7005 0.4173 0.0149 60POPC C29 5233 5.020 2.314 4.762 -0.0411 -0.3160 0.1471 60POPC H91 5234 5.004 2.392 4.838 0.2414 0.5810 -0.6903 60POPC C210 5235 4.914 2.239 4.728 0.0918 0.6796 -0.2372 60POPC H101 5236 4.812 2.253 4.767 -0.4462 -1.7594 -0.6198 60POPC C211 5237 4.914 2.121 4.627 0.2974 -0.4045 -0.0743 60POPC H11R 5238 5.023 2.111 4.607 0.6698 0.6551 1.2700 60POPC H11S 5239 4.874 2.152 4.528 0.1660 -1.4277 -0.3564 60POPC C212 5240 4.844 2.002 4.674 -0.2745 0.7493 -0.0386 60POPC H12R 5241 4.733 2.007 4.665 -0.2153 0.3123 -1.0905 60POPC H12S 5242 4.868 1.992 4.782 1.2084 0.7672 -0.3515 60POPC C213 5243 4.894 1.879 4.603 -0.4431 -0.1615 0.2645 60POPC H13R 5244 4.845 1.792 4.651 2.4324 -1.6649 0.6650 60POPC H13S 5245 5.000 1.865 4.631 -0.3237 -0.7501 -0.4381 60POPC C214 5246 4.877 1.889 4.447 -0.6575 0.3765 0.8094 60POPC H14R 5247 4.953 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4.373 1.0222 1.4671 0.1359 60POPC C310 5283 5.544 1.453 4.420 -0.1215 0.3644 1.1278 60POPC H10X 5284 5.636 1.487 4.367 -1.4512 0.6410 -1.1428 60POPC H10Y 5285 5.531 1.512 4.513 1.2973 -3.0570 3.6974 60POPC C311 5286 5.432 1.472 4.317 0.5936 -0.2382 -0.0868 60POPC H11X 5287 5.438 1.581 4.295 2.9525 -0.6568 -1.8164 60POPC H11Y 5288 5.332 1.452 4.361 0.1172 -1.2534 -1.5557 60POPC C312 5289 5.446 1.402 4.185 0.8324 0.7879 1.2892 60POPC H12X 5290 5.419 1.294 4.189 -2.0687 0.8285 -4.7442 60POPC H12Y 5291 5.552 1.407 4.151 1.2031 -1.7173 1.8238 60POPC C313 5292 5.340 1.444 4.078 -0.6857 0.6992 0.2747 60POPC H13X 5293 5.377 1.541 4.040 1.5700 -0.6280 -1.1018 60POPC H13Y 5294 5.236 1.443 4.117 -0.2634 1.7675 1.5180 60POPC C314 5295 5.351 1.339 3.964 -0.3684 0.1162 0.3315 60POPC H14X 5296 5.344 1.239 4.012 -0.9268 0.7436 1.5848 60POPC H14Y 5297 5.447 1.340 3.907 -1.1346 1.8550 -1.0385 60POPC C315 5298 5.249 1.350 3.849 -0.3139 0.9596 -1.1637 60POPC H15X 5299 5.187 1.442 3.862 -0.4211 0.8553 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61POPC C21 5335 6.434 2.261 5.500 1.2648 0.5379 0.2411 61POPC O22 5336 6.386 2.366 5.543 -0.3874 -0.6897 -0.0239 61POPC C22 5337 6.364 2.176 5.388 -0.6248 -0.4451 -0.0237 61POPC H2R 5338 6.259 2.210 5.399 -0.7675 -1.3005 1.6856 61POPC H2S 5339 6.378 2.073 5.427 1.5432 0.1426 0.9414 61POPC C3 5340 0.288 2.294 5.561 0.9635 -0.3473 -0.1032 61POPC HX 5341 0.329 2.191 5.564 -2.7562 -2.0101 -0.8587 61POPC HY 5342 0.353 2.356 5.627 -0.7147 2.9239 -1.3155 61POPC O31 5343 0.291 2.342 5.429 0.1297 0.1503 0.1683 61POPC C31 5344 0.284 2.473 5.415 -0.1962 0.5434 -0.4690 61POPC O32 5345 0.296 2.551 5.509 0.4325 0.3884 0.4964 61POPC C32 5346 0.291 2.504 5.262 -0.0378 -0.8093 -0.3905 61POPC H2X 5347 0.234 2.425 5.209 0.0607 -0.3046 -1.2633 61POPC H2Y 5348 0.397 2.506 5.227 0.1033 0.6499 0.0428 61POPC C23 5349 6.420 2.193 5.240 0.9599 0.5343 0.6896 61POPC H3R 5350 6.419 2.300 5.213 -1.9117 0.8011 1.4531 61POPC H3S 5351 6.346 2.145 5.172 1.7803 0.2040 0.0192 61POPC C24 5352 0.055 2.107 5.216 -0.5374 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1.1221 0.4848 61POPC H16S 5388 5.807 2.354 4.631 0.0429 1.1069 -0.3827 61POPC C217 5389 5.617 2.302 4.536 0.1986 0.0513 -0.5427 61POPC H17R 5390 5.577 2.215 4.592 0.5550 1.2851 1.7360 61POPC H17S 5391 5.576 2.297 4.433 0.0968 0.0106 -0.4997 61POPC C218 5392 5.538 2.411 4.613 -0.4342 0.0671 0.4664 61POPC H18R 5393 5.550 2.421 4.723 1.9895 0.6786 0.2190 61POPC H18S 5394 5.430 2.395 4.597 -0.4491 -1.5164 1.8230 61POPC H18T 5395 5.563 2.511 4.572 0.4868 0.0923 1.0618 61POPC C33 5396 0.211 2.630 5.210 -0.6745 0.4841 -0.1478 61POPC H3X 5397 0.231 2.716 5.278 -0.1377 -0.2991 0.7097 61POPC H3Y 5398 0.103 2.608 5.218 -0.5981 0.1937 0.0908 61POPC C34 5399 0.227 2.673 5.063 -0.2354 -1.2189 0.9081 61POPC H4X 5400 0.210 2.583 5.000 2.6491 0.5583 -2.8146 61POPC H4Y 5401 0.336 2.687 5.048 -0.1595 -1.8570 0.8041 61POPC C35 5402 0.132 2.780 5.018 -0.2172 -0.7673 -0.7310 61POPC H5X 5403 0.131 2.863 5.091 1.1234 -1.5348 0.2048 61POPC H5Y 5404 0.032 2.733 5.022 -0.6650 0.1635 -0.7104 61POPC C36 5405 0.169 2.825 4.880 0.1799 0.0289 -0.1454 61POPC H6X 5406 0.142 2.753 4.800 -0.2068 -0.8983 0.7958 61POPC H6Y 5407 0.276 2.855 4.884 0.1305 0.3596 -1.1116 61POPC C37 5408 0.092 2.952 4.841 0.4131 -0.3327 0.2842 61POPC H7X 5409 0.113 3.038 4.907 -2.5399 1.0671 -0.4248 61POPC H7Y 5410 6.471 2.940 4.852 -0.1077 3.0195 -0.2060 61POPC C38 5411 0.131 2.998 4.701 -0.0353 -0.2607 -0.4915 61POPC H8X 5412 0.242 3.007 4.706 -0.1155 0.0057 1.3486 61POPC H8Y 5413 0.083 3.098 4.689 0.6974 0.5040 2.2147 61POPC C39 5414 0.072 2.912 4.585 -0.2686 -0.2281 -0.3750 61POPC H9X 5415 6.454 2.895 4.610 0.4650 1.0619 4.6331 61POPC H9Y 5416 0.118 2.813 4.568 0.2259 0.0203 -0.4940 61POPC C310 5417 0.083 2.994 4.452 -0.9924 0.7759 -0.1458 61POPC H10X 5418 0.188 2.984 4.415 -0.2269 0.4187 1.9394 61POPC H10Y 5419 0.057 3.101 4.468 -2.0014 0.4858 0.2369 61POPC C311 5420 6.479 2.934 4.346 0.0691 0.3363 -0.5279 61POPC H11X 5421 6.390 2.899 4.402 1.0853 -0.9559 0.3314 61POPC H11Y 5422 0.027 2.841 4.299 -0.6324 -0.4234 0.3775 61POPC C312 5423 6.434 3.034 4.239 0.4628 -0.3896 -0.3537 61POPC H12X 5424 0.025 3.109 4.221 0.0281 0.1807 0.0475 61POPC H12Y 5425 6.345 3.086 4.281 0.6125 1.4495 -2.1691 61POPC C313 5426 6.396 2.961 4.107 0.1312 -0.0797 -0.0935 61POPC H13X 5427 0.004 2.913 4.081 0.2759 -0.2447 0.7145 61POPC H13Y 5428 6.384 3.036 4.027 -0.8372 -1.5882 -1.4145 61POPC C314 5429 6.281 2.864 4.110 0.0508 -0.4938 0.0812 61POPC H14X 5430 6.192 2.902 4.163 -0.3242 0.8533 -1.4525 61POPC H14Y 5431 6.316 2.766 4.150 0.8498 0.5233 1.9654 61POPC C315 5432 6.249 2.844 3.958 0.0594 0.3937 0.4255 61POPC H15X 5433 6.345 2.810 3.914 -0.2954 -2.3501 1.5591 61POPC H15Y 5434 6.237 2.948 3.920 2.0020 0.0077 -1.4021 61POPC C316 5435 6.136 2.754 3.916 -0.4785 -0.0904 -0.4075 61POPC H16X 5436 6.042 2.789 3.963 0.3137 0.0065 1.1741 61POPC H16Y 5437 6.152 2.649 3.950 0.0066 -0.6576 -2.2529 61POPC H16Z 5438 6.123 2.751 3.806 -0.6888 1.4314 -0.4427 62POPC N 5439 2.313 5.238 5.734 -0.5901 -0.0074 -0.6668 62POPC C12 5440 2.302 5.294 5.596 -0.3535 0.2835 -0.3491 62POPC H12A 5441 2.377 5.370 5.581 -1.9225 2.3298 1.4393 62POPC H12B 5442 2.208 5.346 5.584 0.2609 1.1427 -1.7198 62POPC C13 5443 2.191 5.166 5.776 -0.2749 -0.2447 0.1548 62POPC H13A 5444 2.206 5.121 5.874 -1.6100 2.0343 1.4858 62POPC H13B 5445 2.112 5.237 5.791 0.8891 0.9918 0.6445 62POPC H13C 5446 2.174 5.084 5.707 -2.4430 -0.7760 1.2211 62POPC C14 5447 2.425 5.143 5.761 -0.2852 0.2458 -0.5069 62POPC H14A 5448 2.518 5.197 5.755 -1.2227 2.0054 -0.0399 62POPC H14B 5449 2.414 5.104 5.861 -0.7494 -1.6887 -1.2657 62POPC H14C 5450 2.421 5.058 5.694 -1.4511 0.0151 -0.1700 62POPC C15 5451 2.328 5.353 5.833 0.8338 -0.1241 -0.2126 62POPC H15A 5452 2.308 5.325 5.935 -2.5855 2.0627 -0.1004 62POPC H15B 5453 2.255 5.430 5.812 0.4401 -0.9825 -2.2899 62POPC H15C 5454 2.428 5.394 5.826 0.2132 1.3427 -0.9665 62POPC C11 5455 2.298 5.190 5.477 -0.8333 -0.9828 -0.8745 62POPC H11A 5456 2.391 5.129 5.484 -0.6555 -0.5141 2.1807 62POPC H11B 5457 2.297 5.256 5.387 -1.9184 -0.8013 -0.7404 62POPC P 5458 2.043 5.133 5.449 0.1643 0.1025 0.2276 62POPC O13 5459 2.010 5.273 5.482 -0.0611 0.2775 0.2036 62POPC O14 5460 1.954 5.031 5.512 0.4207 -0.2974 -0.2906 62POPC O12 5461 2.190 5.101 5.485 -0.2192 -0.1600 -0.3587 62POPC O11 5462 2.040 5.113 5.293 0.2065 -0.6008 -0.4197 62POPC C1 5463 2.103 4.994 5.236 -0.0472 -0.0684 -0.6261 62POPC HA 5464 2.025 4.957 5.167 -2.9913 1.1122 1.8698 62POPC HB 5465 2.121 4.918 5.315 1.4901 1.0635 0.1743 62POPC C2 5466 2.246 5.015 5.170 0.0605 -0.6424 0.0685 62POPC HS 5467 2.326 5.001 5.245 1.6066 -0.1580 -1.4292 62POPC O21 5468 2.245 5.148 5.115 -0.2430 -0.1101 0.2894 62POPC C21 5469 2.362 5.203 5.114 0.4292 0.0935 0.5534 62POPC O22 5470 2.466 5.155 5.154 -0.7281 0.0973 0.4400 62POPC C22 5471 2.343 5.346 5.066 0.6847 0.2138 0.1257 62POPC H2R 5472 2.399 5.403 5.143 3.0123 -1.6810 -0.0561 62POPC H2S 5473 2.238 5.380 5.072 0.3219 -0.8643 0.1182 62POPC C3 5474 2.271 4.909 5.060 -0.1766 -0.3221 0.0228 62POPC HX 5475 2.189 4.899 4.986 -0.4259 0.2940 0.2048 62POPC HY 5476 2.271 4.808 5.108 2.2339 -0.2136 0.3449 62POPC O31 5477 2.395 4.933 4.986 0.4792 0.7502 0.7087 62POPC C31 5478 2.505 4.869 5.017 -0.3365 0.4328 0.4865 62POPC O32 5479 2.510 4.770 5.091 0.2820 -0.2454 -0.0528 62POPC C32 5480 2.625 4.938 4.951 0.0240 -0.0946 -0.7728 62POPC H2X 5481 2.661 5.019 5.016 -1.7783 0.1666 -0.0390 62POPC H2Y 5482 2.594 4.989 4.857 0.3865 0.3432 -0.6578 62POPC C23 5483 2.406 5.366 4.922 -0.5481 0.1539 0.6150 62POPC H3R 5484 2.510 5.329 4.919 -0.8351 -0.8259 1.6932 62POPC H3S 5485 2.412 5.476 4.909 1.2520 0.2020 1.5963 62POPC C24 5486 2.328 5.312 4.798 0.6201 0.1633 -1.0066 62POPC H4R 5487 2.232 5.368 4.788 0.0650 -0.8916 -1.8973 62POPC H4S 5488 2.329 5.201 4.801 0.8540 0.1756 -0.2089 62POPC C25 5489 2.411 5.347 4.673 -0.8781 0.2829 -0.1658 62POPC H5R 5490 2.519 5.327 4.689 -1.1372 0.1532 1.5502 62POPC H5S 5491 2.405 5.458 4.661 1.9375 0.7060 1.5570 62POPC C26 5492 2.358 5.270 4.554 0.8848 -0.5519 0.5160 62POPC H6R 5493 2.249 5.292 4.552 1.2576 1.6616 1.1554 62POPC H6S 5494 2.364 5.162 4.576 -0.9799 -0.4337 1.8895 62POPC C27 5495 2.432 5.299 4.425 -0.3151 -0.1023 -0.0084 62POPC H7R 5496 2.405 5.240 4.335 -2.3677 1.8259 -0.7370 62POPC H7S 5497 2.539 5.276 4.443 -0.0135 0.5698 -0.8382 62POPC C28 5498 2.419 5.445 4.369 0.1787 0.2006 -0.2972 62POPC H8R 5499 2.480 5.466 4.278 0.3032 -1.2549 -0.5725 62POPC H8S 5500 2.447 5.517 4.449 -2.1651 0.5687 0.2605 62POPC C29 5501 2.280 5.468 4.328 0.7634 0.0079 0.1729 62POPC H91 5502 2.204 5.410 4.381 -0.4348 0.0790 -1.4002 62POPC C210 5503 2.233 5.533 4.219 0.2440 0.0062 -0.0992 62POPC H101 5504 2.123 5.526 4.211 -0.1927 2.2363 2.3477 62POPC C211 5505 2.307 5.616 4.120 0.1292 0.1596 -0.3722 62POPC H11R 5506 2.329 5.563 4.025 3.1310 0.4827 0.0513 62POPC H11S 5507 2.407 5.638 4.164 0.6172 -0.8491 -0.9301 62POPC C212 5508 2.237 5.756 4.105 0.5645 0.0328 0.4680 62POPC H12R 5509 2.148 5.755 4.039 1.8401 0.7090 -1.3378 62POPC H12S 5510 2.310 5.810 4.041 -0.6224 -0.6279 -1.5318 62POPC C213 5511 2.216 5.838 4.240 0.3902 0.1570 0.1350 62POPC H13R 5512 2.300 5.818 4.311 0.2837 -2.3978 -0.3616 62POPC H13S 5513 2.122 5.804 4.287 0.4457 -0.4506 -0.1909 62POPC C214 5514 2.216 5.994 4.229 0.4017 -0.5056 0.2209 62POPC H14R 5515 2.301 6.032 4.170 1.8555 -0.5128 2.1936 62POPC H14S 5516 2.220 6.041 4.330 -0.2623 -0.0090 0.0246 62POPC C215 5517 2.089 6.038 4.157 0.6749 -0.3429 -0.3087 62POPC H15R 5518 2.057 5.967 4.078 -3.9999 -1.0555 1.8503 62POPC H15S 5519 2.096 6.144 4.123 -0.5260 0.3593 1.4526 62POPC C216 5520 1.973 6.051 4.256 0.5995 -0.4516 0.2593 62POPC H16R 5521 1.998 6.117 4.342 -1.8481 1.0075 -0.0436 62POPC H16S 5522 1.941 5.953 4.295 -0.5814 -0.6989 -1.2460 62POPC C217 5523 1.845 6.113 4.196 -0.0149 -0.2126 -0.0415 62POPC H17R 5524 1.823 6.065 4.098 -0.8315 0.9349 -0.4329 62POPC H17S 5525 1.864 6.220 4.176 2.3734 -0.6232 -0.3889 62POPC C218 5526 1.732 6.109 4.295 0.2669 0.3466 0.3262 62POPC H18R 5527 1.770 6.140 4.394 -1.2564 -1.4991 1.5527 62POPC H18S 5528 1.703 6.002 4.310 -0.2013 0.4328 0.0759 62POPC H18T 5529 1.639 6.168 4.277 0.5798 1.0682 1.0392 62POPC C33 5530 2.742 4.843 4.933 0.0384 -0.0702 -0.5319 62POPC H3X 5531 2.700 4.754 4.881 -0.3475 -0.0871 -0.1997 62POPC H3Y 5532 2.777 4.806 5.032 1.6522 1.7515 -0.3580 62POPC C34 5533 2.866 4.901 4.870 -0.0081 -0.1505 0.3060 62POPC H4X 5534 2.894 4.986 4.936 -1.4716 -0.4325 1.3446 62POPC H4Y 5535 2.842 4.947 4.772 -0.0504 -0.8029 0.0072 62POPC C35 5536 2.980 4.800 4.853 -0.2097 0.5179 -1.2978 62POPC H5X 5537 3.002 4.751 4.950 -0.3177 0.1129 -1.4801 62POPC H5Y 5538 3.064 4.867 4.821 1.9090 -0.4272 1.7907 62POPC C36 5539 2.947 4.693 4.752 0.8098 0.1822 -0.0132 62POPC H6X 5540 2.911 4.739 4.658 -0.7170 -0.6756 0.1124 62POPC H6Y 5541 2.857 4.636 4.786 0.0894 0.5874 -1.1707 62POPC C37 5542 3.059 4.592 4.712 0.4268 0.0768 0.0476 62POPC H7X 5543 3.032 4.521 4.631 -3.2048 0.2986 0.8675 62POPC H7Y 5544 3.085 4.527 4.798 1.9541 -0.0917 -0.5035 62POPC C38 5545 3.186 4.664 4.664 -0.5600 0.7992 0.3010 62POPC H8X 5546 3.261 4.584 4.682 -2.2655 -1.2463 -1.2472 62POPC H8Y 5547 3.215 4.749 4.730 0.8315 0.1313 0.5901 62POPC C39 5548 3.188 4.706 4.516 -0.2821 0.1741 -0.8130 62POPC H9X 5549 3.283 4.761 4.500 -1.2963 2.4062 0.4483 62POPC H9Y 5550 3.113 4.788 4.512 0.4477 0.8562 -0.6153 62POPC C310 5551 3.152 4.599 4.412 -0.6919 -0.1206 -0.1030 62POPC H10X 5552 3.048 4.561 4.422 -0.3578 -1.0389 -0.0381 62POPC H10Y 5553 3.210 4.507 4.433 0.2960 0.1764 -1.3880 62POPC C311 5554 3.190 4.637 4.268 0.0279 -0.0953 -0.7942 62POPC H11X 5555 3.296 4.670 4.274 0.1590 -0.6358 -0.0381 62POPC H11Y 5556 3.122 4.717 4.231 -0.6549 -0.7544 -0.9840 62POPC C312 5557 3.172 4.525 4.168 0.2583 -0.4408 -0.1309 62POPC H12X 5558 3.080 4.470 4.196 0.7877 -2.1965 -1.6447 62POPC H12Y 5559 3.258 4.455 4.162 -1.2757 -2.6180 1.6015 62POPC C313 5560 3.159 4.575 4.021 -0.0347 -0.6799 0.0983 62POPC H13X 5561 3.157 4.491 3.949 0.7212 0.2126 -0.9933 62POPC H13Y 5562 3.249 4.640 4.010 -1.0777 1.3903 2.6758 62POPC C314 5563 3.016 4.644 4.000 0.2641 0.5228 -0.3292 62POPC H14X 5564 2.991 4.691 4.097 1.8758 -1.2765 1.0220 62POPC H14Y 5565 2.948 4.563 3.967 1.9798 -1.5200 0.9047 62POPC C315 5566 3.033 4.762 3.907 -0.0922 -0.8636 -0.8637 62POPC H15X 5567 3.115 4.822 3.951 -0.5203 -0.3785 -0.7086 62POPC H15Y 5568 2.948 4.834 3.916 0.6846 0.2137 -1.8119 62POPC C316 5569 3.075 4.726 3.765 0.5904 -0.6555 -0.2808 62POPC H16X 5570 3.157 4.652 3.762 2.0225 0.9143 -2.5976 62POPC H16Y 5571 3.109 4.810 3.701 2.4409 0.6526 2.2188 62POPC H16Z 5572 2.986 4.674 3.723 -0.3115 -0.4846 1.2948 63POPC N 5573 6.251 1.331 5.971 0.0888 0.4847 -0.6775 63POPC C12 5574 6.274 1.306 5.825 -0.3044 0.3192 -0.0269 63POPC H12A 5575 6.180 1.285 5.777 -0.5047 -0.8725 0.8161 63POPC H12B 5576 6.320 1.209 5.814 -1.2136 -0.0398 -0.7894 63POPC C13 5577 6.167 1.225 6.038 0.8521 0.1161 0.1039 63POPC H13A 5578 6.216 1.129 6.040 -0.2974 -0.5338 3.4708 63POPC H13B 5579 6.151 1.239 6.144 -1.4600 1.1790 -0.3130 63POPC H13C 5580 6.072 1.218 5.987 1.0613 -0.1851 -0.2489 63POPC C14 5581 6.381 1.339 6.045 -0.0455 0.4636 -0.3726 63POPC H14A 5582 6.441 1.420 6.007 -1.5816 0.9755 -1.8543 63POPC H14B 5583 6.358 1.354 6.149 -0.2435 1.5378 -0.5587 63POPC H14C 5584 6.442 1.250 6.050 -0.4929 0.1662 4.9136 63POPC C15 5585 6.178 1.464 5.992 0.0701 -0.3460 -0.2407 63POPC H15A 5586 6.237 1.550 5.964 1.0133 -1.4543 -1.8215 63POPC H15B 5587 6.155 1.471 6.097 1.7089 -2.3698 0.3022 63POPC H15C 5588 6.078 1.463 5.950 -0.7311 0.4726 1.5392 63POPC C11 5589 6.356 1.416 5.748 -0.1200 0.4104 0.2474 63POPC H11A 5590 6.306 1.513 5.767 -0.4846 -0.2166 2.9344 63POPC H11B 5591 6.344 1.389 5.641 -0.8341 1.5576 0.0313 63POPC P 5592 0.115 1.322 5.768 -0.0652 0.2479 -0.2180 63POPC O13 5593 0.072 1.182 5.768 0.3637 -0.0539 1.0820 63POPC O14 5594 0.225 1.348 5.858 -0.5700 0.0437 -0.7285 63POPC O12 5595 0.000 1.425 5.795 0.0086 -0.0254 -0.2306 63POPC O11 5596 0.154 1.361 5.625 -0.1903 0.7138 0.1907 63POPC C1 5597 0.153 1.504 5.591 -0.0218 0.4891 -0.4801 63POPC HA 5598 0.253 1.550 5.573 -1.1390 3.2286 -0.1407 63POPC HB 5599 0.110 1.571 5.668 0.4681 0.2167 0.0395 63POPC C2 5600 0.068 1.547 5.464 0.0708 0.2170 0.0768 63POPC HS 5601 6.455 1.517 5.496 -0.5847 2.2100 0.0070 63POPC O21 5602 0.114 1.484 5.343 -0.3446 0.1135 -0.2024 63POPC C21 5603 0.021 1.456 5.248 -0.3921 0.7074 -0.1806 63POPC O22 5604 6.388 1.476 5.251 0.2880 0.3696 0.0629 63POPC C22 5605 0.087 1.411 5.119 -0.6809 0.3784 -0.4992 63POPC H2R 5606 0.103 1.301 5.123 1.5821 0.6548 -0.5369 63POPC H2S 5607 0.187 1.459 5.117 -0.9968 1.1743 1.1516 63POPC C3 5608 0.062 1.699 5.435 0.7212 0.1968 0.1844 63POPC HX 5609 0.170 1.725 5.423 0.7327 0.0227 -0.1104 63POPC HY 5610 0.026 1.746 5.529 -0.9074 0.7312 -0.6735 63POPC O31 5611 6.469 1.739 5.318 0.5504 0.6517 0.0955 63POPC C31 5612 6.342 1.773 5.343 -0.5022 0.5365 0.1630 63POPC O32 5613 6.284 1.785 5.449 -0.1897 0.0810 -0.5107 63POPC C32 5614 6.272 1.811 5.217 0.2759 0.1912 -0.0775 63POPC H2X 5615 6.305 1.736 5.142 -0.3884 2.5614 -2.9108 63POPC H2Y 5616 6.309 1.911 5.186 -3.6215 1.8596 0.1019 63POPC C23 5617 0.012 1.456 4.997 0.0693 0.3243 0.1981 63POPC H3R 5618 0.075 1.435 4.907 -2.8665 -1.9463 -1.5258 63POPC H3S 5619 6.476 1.564 4.993 0.7431 0.4834 0.1490 63POPC C24 5620 6.376 1.375 4.972 0.0462 -0.5697 0.1939 63POPC H4R 5621 6.310 1.411 5.054 0.9537 -1.9432 1.5705 63POPC H4S 5622 6.400 1.269 4.993 1.6159 -0.3518 -0.3845 63POPC C25 5623 6.307 1.387 4.832 -0.2542 0.1628 -0.6333 63POPC H5R 5624 6.215 1.325 4.840 -1.2165 1.5619 -0.5508 63POPC H5S 5625 6.380 1.334 4.768 0.1651 -0.4957 0.3561 63POPC C26 5626 6.279 1.529 4.783 0.2387 -0.5069 -0.3161 63POPC H6R 5627 6.259 1.512 4.675 2.6821 -1.6916 -0.6421 63POPC H6S 5628 6.369 1.593 4.788 -0.9887 1.2250 0.8076 63POPC C27 5629 6.158 1.602 4.840 0.7124 0.1162 0.3258 63POPC H7R 5630 6.136 1.696 4.784 0.2058 -0.4090 -0.3636 63POPC H7S 5631 6.172 1.634 4.946 -0.6280 2.4901 -0.1281 63POPC C28 5632 6.026 1.519 4.849 -0.2203 0.0008 -0.6664 63POPC H8R 5633 5.942 1.580 4.888 0.8148 0.2955 1.2175 63POPC H8S 5634 6.050 1.442 4.926 -1.3922 0.2206 -0.0640 63POPC C29 5635 5.973 1.474 4.721 -0.7200 -0.0802 0.1542 63POPC H91 5636 6.004 1.373 4.689 0.0195 -0.5452 2.1717 63POPC C210 5637 5.904 1.548 4.632 -0.6667 -0.8534 -0.2555 63POPC H101 5638 5.869 1.496 4.541 1.4323 -1.3507 -0.8313 63POPC C211 5639 5.856 1.691 4.649 -0.4076 -0.7625 0.7066 63POPC H11R 5640 5.935 1.745 4.705 0.3613 -0.7077 -0.4012 63POPC H11S 5641 5.758 1.686 4.702 0.0967 0.5210 1.8074 63POPC C212 5642 5.858 1.780 4.518 0.0728 0.1582 0.0344 63POPC H12R 5643 5.964 1.798 4.491 0.1914 -0.2369 0.2323 63POPC H12S 5644 5.808 1.871 4.557 1.4406 1.6723 -1.5682 63POPC C213 5645 5.770 1.722 4.404 0.4163 -0.1096 0.9482 63POPC H13R 5646 5.664 1.740 4.434 0.6650 -0.5134 2.1208 63POPC H13S 5647 5.803 1.617 4.389 -0.9661 -0.6455 1.4700 63POPC C214 5648 5.781 1.800 4.267 -0.2706 -0.1031 0.0240 63POPC H14R 5649 5.888 1.787 4.238 -1.0952 -3.5013 -2.1669 63POPC H14S 5650 5.746 1.904 4.281 -0.2621 0.3547 -2.7221 63POPC C215 5651 5.692 1.750 4.151 -0.1455 -0.7430 -0.5199 63POPC H15R 5652 5.630 1.668 4.195 1.9966 -2.6711 -0.9224 63POPC H15S 5653 5.765 1.709 4.078 1.8029 0.7866 0.4914 63POPC C216 5654 5.621 1.866 4.075 -0.0208 0.2797 -0.1719 63POPC H16R 5655 5.707 1.924 4.034 -1.1843 1.5779 -0.8840 63POPC H16S 5656 5.570 1.938 4.142 0.5891 1.6969 -1.1502 63POPC C217 5657 5.539 1.800 3.965 -0.1389 0.0647 0.8666 63POPC H17R 5658 5.459 1.741 4.015 0.4904 -0.6895 1.0010 63POPC H17S 5659 5.608 1.731 3.913 2.2875 2.6753 0.3518 63POPC C218 5660 5.472 1.894 3.872 0.2895 0.0275 0.0907 63POPC H18R 5661 5.554 1.952 3.825 1.2577 -0.7227 0.8012 63POPC H18S 5662 5.404 1.971 3.913 0.4494 0.5471 -0.6073 63POPC H18T 5663 5.413 1.855 3.786 0.5474 -1.5183 0.5781 63POPC C33 5664 6.123 1.814 5.241 0.8763 -0.1119 0.0046 63POPC H3X 5665 6.095 1.752 5.329 1.2154 -1.0673 -0.5446 63POPC H3Y 5666 6.065 1.782 5.152 -1.1421 -0.4558 1.3987 63POPC C34 5667 6.063 1.959 5.252 -0.2396 -0.6219 -0.0463 63POPC H4X 5668 6.118 2.025 5.181 0.7266 -1.0325 0.3122 63POPC H4Y 5669 6.078 1.980 5.360 -1.0911 1.1570 -0.2337 63POPC C35 5670 5.909 1.973 5.225 0.0323 -0.0657 -0.1085 63POPC H5X 5671 5.879 2.077 5.248 1.6496 0.3381 0.3250 63POPC H5Y 5672 5.865 1.911 5.306 -0.6227 -1.0017 -1.1561 63POPC C36 5673 5.865 1.932 5.086 0.8157 -0.2066 0.5516 63POPC H6X 5674 5.894 1.825 5.074 1.2003 -0.0130 -0.2972 63POPC H6Y 5675 5.916 1.987 5.004 -1.3029 1.4646 0.2921 63POPC C37 5676 5.713 1.942 5.050 -0.0511 -0.6703 0.7844 63POPC H7X 5677 5.675 2.047 5.047 -0.5117 -0.8158 1.2543 63POPC H7Y 5678 5.650 1.905 5.134 -1.8625 -1.8035 -0.9868 63POPC C38 5679 5.663 1.872 4.921 0.2615 -0.1663 -0.0657 63POPC H8X 5680 5.715 1.774 4.919 1.5931 0.4621 1.5500 63POPC H8Y 5681 5.704 1.933 4.837 1.0355 -1.5730 -0.7485 63POPC C39 5682 5.512 1.844 4.916 0.8187 -0.5583 -0.2272 63POPC H9X 5683 5.465 1.895 5.003 -1.7425 -0.2264 -1.6982 63POPC H9Y 5684 5.483 1.737 4.916 4.3965 -1.6487 0.3733 63POPC C310 5685 5.430 1.894 4.797 0.1076 0.3100 -0.1491 63POPC H10X 5686 5.439 2.004 4.794 1.6615 0.3734 2.7786 63POPC H10Y 5687 5.322 1.875 4.813 -0.0408 1.6090 0.4804 63POPC C311 5688 5.474 1.829 4.662 0.1771 -0.2496 -0.4270 63POPC H11X 5689 5.478 1.720 4.684 2.4776 -0.1254 0.0215 63POPC H11Y 5690 5.579 1.855 4.638 0.7852 -0.7705 1.5225 63POPC C312 5691 5.380 1.853 4.539 0.1383 0.5591 0.7062 63POPC H12X 5692 5.272 1.843 4.560 0.0790 -0.1032 0.1247 63POPC H12Y 5693 5.405 1.774 4.464 -0.1628 -1.3860 2.5595 63POPC C313 5694 5.398 1.990 4.481 -0.6919 0.5173 0.0757 63POPC H13X 5695 5.496 2.016 4.435 0.3421 0.5263 2.1438 63POPC H13Y 5696 5.379 2.065 4.561 0.8227 2.1975 -1.0432 63POPC C314 5697 5.301 2.016 4.364 0.2763 0.1428 0.1473 63POPC H14X 5698 5.202 2.001 4.412 0.6744 -2.5865 0.2743 63POPC H14Y 5699 5.308 1.940 4.283 -0.8401 0.6357 -0.4246 63POPC C315 5700 5.308 2.154 4.303 -0.2788 -0.2633 0.1276 63POPC H15X 5701 5.403 2.162 4.247 0.2933 -3.7848 0.3782 63POPC H15Y 5702 5.316 2.226 4.387 0.7353 -0.9437 0.6279 63POPC C316 5703 5.193 2.194 4.209 -0.4133 -0.1683 -0.8035 63POPC H16X 5704 5.207 2.296 4.168 -1.2384 -0.2862 -1.4162 63POPC H16Y 5705 5.095 2.197 4.261 -0.2673 1.2061 -0.5561 63POPC H16Z 5706 5.189 2.130 4.118 -1.5385 -1.3546 0.0489 64POPC N 5707 3.371 2.685 5.407 -0.0089 1.0918 -0.3905 64POPC C12 5708 3.259 2.759 5.348 -0.3145 0.0959 -0.0330 64POPC H12A 5709 3.226 2.722 5.252 -0.4843 2.6643 -1.0576 64POPC H12B 5710 3.294 2.853 5.306 -3.8966 0.6490 -2.1874 64POPC C13 5711 3.432 2.762 5.527 0.6164 -0.1310 0.2272 64POPC H13A 5712 3.361 2.755 5.609 3.0316 -1.0485 2.4004 64POPC H13B 5713 3.527 2.733 5.570 -0.3045 2.6107 4.8163 64POPC H13C 5714 3.451 2.865 5.504 0.9176 0.2909 2.1615 64POPC C14 5715 3.346 2.548 5.453 0.3000 -0.8080 0.0534 64POPC H14A 5716 3.327 2.487 5.366 -1.8574 -1.1096 0.6892 64POPC H14B 5717 3.432 2.507 5.504 0.8058 0.0618 -0.0618 64POPC H14C 5718 3.262 2.530 5.518 -0.6600 1.3469 -0.4904 64POPC C15 5719 3.475 2.677 5.299 -0.0666 -0.2194 0.1163 64POPC H15A 5720 3.441 2.624 5.211 -3.5831 2.5357 -0.4198 64POPC H15B 5721 3.561 2.626 5.341 0.0601 -0.0988 0.0070 64POPC H15C 5722 3.511 2.778 5.283 -0.0612 -0.4171 -1.2407 64POPC C11 5723 3.133 2.783 5.426 0.7305 -0.5418 -0.4936 64POPC H11A 5724 3.059 2.852 5.381 -0.8263 -2.4419 -0.9799 64POPC H11B 5725 3.173 2.821 5.523 0.2749 -3.7554 1.0715 64POPC P 5726 2.915 2.638 5.382 0.4058 0.0898 0.4629 64POPC O13 5727 2.826 2.754 5.391 -0.3760 -0.4635 0.1954 64POPC O14 5728 2.862 2.511 5.434 0.4027 -0.2128 0.5112 64POPC O12 5729 3.054 2.670 5.453 -0.1965 0.2686 -0.1655 64POPC O11 5730 2.961 2.613 5.229 -0.1455 -0.2175 -0.2378 64POPC C1 5731 3.025 2.492 5.185 0.1212 -0.3904 -0.5334 64POPC HA 5732 3.078 2.429 5.259 0.6150 -0.0460 -0.5865 64POPC HB 5733 3.115 2.519 5.125 0.2112 1.9837 0.5231 64POPC C2 5734 2.935 2.414 5.084 0.3878 -0.2622 0.0166 64POPC HS 5735 2.989 2.323 5.052 -0.4843 -0.5264 -0.7548 64POPC O21 5736 2.887 2.496 4.969 0.5402 0.5072 0.0516 64POPC C21 5737 2.967 2.508 4.865 -0.6244 -0.0045 -0.2519 64POPC O22 5738 3.087 2.478 4.856 0.5614 0.0279 -0.2153 64POPC C22 5739 2.887 2.582 4.749 0.6910 -0.2372 -0.0646 64POPC H2R 5740 2.826 2.659 4.801 2.6727 1.2518 0.1698 64POPC H2S 5741 2.814 2.509 4.708 -2.0386 3.2369 -2.0220 64POPC C3 5742 2.812 2.363 5.158 -0.1872 0.2229 1.0313 64POPC HX 5743 2.754 2.452 5.189 0.9286 0.5190 2.4227 64POPC HY 5744 2.837 2.306 5.250 -0.5799 -2.0224 -0.1698 64POPC O31 5745 2.735 2.275 5.072 0.5513 -0.0319 0.1536 64POPC C31 5746 2.737 2.143 5.104 0.3793 0.0290 -0.2949 64POPC O32 5747 2.783 2.092 5.204 -0.3248 -0.3646 0.0066 64POPC C32 5748 2.638 2.082 5.005 0.0192 -0.0955 -0.2516 64POPC H2X 5749 2.537 2.118 5.035 -0.7158 -0.8817 -1.7207 64POPC H2Y 5750 2.630 1.972 5.019 0.1201 0.0879 1.4507 64POPC C23 5751 2.979 2.643 4.642 -0.6717 -0.0770 0.2477 64POPC H3R 5752 3.065 2.689 4.694 -1.9615 0.0334 2.3900 64POPC H3S 5753 2.922 2.719 4.583 -1.4717 -1.5751 -1.0021 64POPC C24 5754 3.026 2.541 4.530 0.4617 -1.0258 0.2129 64POPC H4R 5755 2.932 2.499 4.488 1.2952 -1.8597 -0.8719 64POPC H4S 5756 3.064 2.448 4.578 0.6070 -2.1071 -1.9009 64POPC C25 5757 3.115 2.604 4.417 -0.3559 -0.2136 -0.6784 64POPC H5R 5758 3.219 2.612 4.457 -0.1473 0.5583 -1.3451 64POPC H5S 5759 3.077 2.708 4.415 -1.5536 -0.6349 -0.5935 64POPC C26 5760 3.108 2.541 4.280 0.3026 0.2990 -0.7099 64POPC H6R 5761 3.002 2.516 4.257 0.7549 -2.5794 -0.0938 64POPC H6S 5762 3.149 2.437 4.279 -0.6868 -0.1558 0.8621 64POPC C27 5763 3.163 2.620 4.163 -0.5975 -0.4411 0.1249 64POPC H7R 5764 3.272 2.606 4.174 -0.2953 1.8846 0.6876 64POPC H7S 5765 3.130 2.721 4.195 -1.5261 -1.1554 1.5601 64POPC C28 5766 3.105 2.586 4.026 0.7155 -0.8360 -0.5684 64POPC H8R 5767 2.996 2.595 4.042 0.3735 2.1946 -3.5508 64POPC H8S 5768 3.137 2.483 4.000 -1.2728 -1.3256 -1.2422 64POPC C29 5769 3.136 2.674 3.910 0.7378 -0.0403 -0.0298 64POPC H91 5770 3.217 2.747 3.918 1.4391 -0.1964 -3.7301 64POPC C210 5771 3.060 2.685 3.800 0.5272 0.3948 0.1252 64POPC H101 5772 3.080 2.768 3.730 0.5607 1.6074 1.5265 64POPC C211 5773 2.942 2.594 3.777 0.1824 0.2171 0.3186 64POPC H11R 5774 2.865 2.638 3.710 0.3069 0.1358 0.1234 64POPC H11S 5775 2.892 2.573 3.875 0.2994 2.2162 0.8478 64POPC C212 5776 2.995 2.465 3.711 -0.8779 0.6816 0.2281 64POPC H12R 5777 3.085 2.438 3.771 -2.4981 0.3606 2.6867 64POPC H12S 5778 3.025 2.487 3.607 -0.5338 0.6621 0.3201 64POPC C213 5779 2.893 2.353 3.712 -0.4334 0.0623 0.0297 64POPC H13R 5780 2.864 2.327 3.816 -2.9331 0.2290 -0.5700 64POPC H13S 5781 2.948 2.265 3.672 1.3557 1.8105 -1.6004 64POPC C214 5782 2.761 2.383 3.642 -0.1097 -0.5837 0.1622 64POPC H14R 5783 2.775 2.394 3.532 0.5766 2.2189 0.4427 64POPC H14S 5784 2.725 2.485 3.667 -1.9302 -0.5115 -2.3497 64POPC C215 5785 2.660 2.272 3.662 0.4289 0.2200 0.0976 64POPC H15R 5786 2.558 2.308 3.639 0.2039 1.3243 2.5297 64POPC H15S 5787 2.665 2.238 3.768 -0.2614 -1.8698 -0.4821 64POPC C216 5788 2.682 2.150 3.567 0.3784 0.3302 -0.0021 64POPC H16R 5789 2.771 2.096 3.605 0.8957 0.5356 -0.8970 64POPC H16S 5790 2.685 2.193 3.465 -0.9906 1.0565 0.2371 64POPC C217 5791 2.564 2.051 3.574 0.7565 -0.0925 -0.0320 64POPC H17R 5792 2.475 2.098 3.525 0.8836 0.8736 0.6325 64POPC H17S 5793 2.553 2.040 3.684 -2.2169 0.9295 -0.1444 64POPC C218 5794 2.595 1.914 3.504 1.1440 0.6780 -0.6910 64POPC H18R 5795 2.639 1.940 3.406 -1.2390 -2.0754 -2.6677 64POPC H18S 5796 2.512 1.844 3.479 2.5881 -1.4983 0.2692 64POPC H18T 5797 2.678 1.866 3.560 0.9855 -1.6557 -2.3229 64POPC C33 5798 2.686 2.121 4.862 0.6999 -0.2601 0.3894 64POPC H3X 5799 2.660 2.228 4.846 -1.7509 -0.6893 1.0837 64POPC H3Y 5800 2.621 2.076 4.784 -0.3220 1.0073 0.4821 64POPC C34 5801 2.837 2.086 4.824 0.3286 0.1070 -0.7037 64POPC H4X 5802 2.850 1.987 4.874 -0.1925 0.1463 -0.4763 64POPC H4Y 5803 2.904 2.164 4.864 0.0671 -0.5846 1.2118 64POPC C35 5804 2.856 2.075 4.672 -0.5715 0.0310 0.1185 64POPC H5X 5805 2.819 2.170 4.627 0.4599 0.3630 -0.0536 64POPC H5Y 5806 2.786 2.003 4.623 -1.7119 0.6499 0.7965 64POPC C36 5807 3.004 2.056 4.620 0.5509 0.1858 -0.4012 64POPC H6X 5808 3.020 1.946 4.629 0.1663 0.3077 3.1789 64POPC H6Y 5809 3.074 2.116 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64POPC H12Y 5827 3.598 2.269 4.323 -0.0374 -0.6637 0.0688 64POPC C313 5828 3.639 2.342 4.125 0.0940 -0.6578 -0.0317 64POPC H13X 5829 3.586 2.438 4.144 0.5765 -0.4990 0.5550 64POPC H13Y 5830 3.633 2.315 4.018 0.0708 1.0333 -0.4864 64POPC C314 5831 3.792 2.356 4.160 0.8831 0.3601 0.3114 64POPC H14X 5832 3.806 2.386 4.267 1.8612 1.0912 -0.0073 64POPC H14Y 5833 3.840 2.433 4.097 -0.0989 0.2563 -0.5788 64POPC C315 5834 3.891 2.232 4.141 0.1710 0.1843 -0.2235 64POPC H15X 5835 3.871 2.201 4.036 0.8208 -0.7517 -0.0831 64POPC H15Y 5836 3.866 2.145 4.206 -0.3679 0.0674 -0.5803 64POPC C316 5837 4.042 2.268 4.162 0.0598 -0.0896 0.8148 64POPC H16X 5838 4.068 2.278 4.269 0.9788 -1.0597 0.7042 64POPC H16Y 5839 4.063 2.362 4.107 -0.5893 0.3710 1.3386 64POPC H16Z 5840 4.102 2.183 4.123 -0.2943 -0.4369 1.0157 65POPC N 5841 6.385 5.635 5.785 0.4909 0.2509 -0.5747 65POPC C12 5842 6.280 5.726 5.730 -0.1886 0.2157 -0.1768 65POPC H12A 5843 6.304 5.828 5.759 1.3779 -0.5696 1.5018 65POPC H12B 5844 6.188 5.695 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65POPC O14 5862 6.329 6.008 5.491 0.0332 0.1793 0.4415 65POPC O12 5863 6.369 5.757 5.489 0.4352 0.8870 -0.1799 65POPC O11 5864 6.351 5.883 5.270 -0.9610 0.3094 -0.3937 65POPC C1 5865 6.217 5.838 5.240 -0.0577 0.9825 -0.2549 65POPC HA 5866 6.154 5.843 5.332 -0.9639 -1.1064 -0.7217 65POPC HB 5867 6.226 5.734 5.202 0.4748 0.9406 -0.0193 65POPC C2 5868 6.149 5.934 5.136 -0.1790 -1.0297 -0.5597 65POPC HS 5869 6.044 5.900 5.119 -0.1909 -0.4333 -1.7227 65POPC O21 5870 6.224 5.918 5.009 0.0202 -0.8391 0.4214 65POPC C21 5871 6.155 5.958 4.907 0.3315 -0.2878 0.1926 65POPC O22 5872 6.037 5.970 4.896 -0.1953 -0.3283 0.0939 65POPC C22 5873 6.251 5.985 4.780 0.2148 0.5690 0.0448 65POPC H2R 5874 6.286 5.883 4.753 2.1569 1.6644 -1.8574 65POPC H2S 5875 6.344 6.035 4.815 -0.1775 0.9842 0.5048 65POPC C3 5876 6.150 6.076 5.193 0.4331 0.5019 0.6512 65POPC HX 5877 6.253 6.105 5.222 0.7917 -0.4721 0.3882 65POPC HY 5878 6.091 6.057 5.285 -1.0572 -1.7832 -0.6739 65POPC O31 5879 6.093 6.179 5.107 -0.7287 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5.832 6.208 4.873 1.0669 0.5753 0.0401 65POPC H3X 5933 5.740 6.163 4.917 1.2079 1.0613 0.8800 65POPC H3Y 5934 5.893 6.131 4.823 0.0906 -0.9972 1.1747 65POPC C34 5935 5.783 6.302 4.754 0.3479 0.6265 0.7248 65POPC H4X 5936 5.865 6.356 4.702 -0.5252 -0.8890 -2.4984 65POPC H4Y 5937 5.704 6.376 4.778 -1.0520 -1.2699 2.3282 65POPC C35 5938 5.701 6.208 4.645 0.7215 -0.5329 0.0576 65POPC H5X 5939 5.612 6.268 4.618 -0.2669 -2.2125 -0.5619 65POPC H5Y 5940 5.675 6.115 4.700 1.1468 -1.5688 -1.4405 65POPC C36 5941 5.788 6.161 4.522 -0.7881 -0.7369 0.1519 65POPC H6X 5942 5.855 6.086 4.569 1.0109 0.7532 0.0700 65POPC H6Y 5943 5.848 6.245 4.480 -2.5623 0.2880 -0.4367 65POPC C37 5944 5.699 6.105 4.418 -0.6012 0.3945 -0.1736 65POPC H7X 5945 5.593 6.120 4.448 -1.2945 0.1555 -2.3570 65POPC H7Y 5946 5.704 5.994 4.428 -0.5167 0.4700 0.6895 65POPC C38 5947 5.736 6.149 4.278 -0.1639 -1.3044 -0.0776 65POPC H8X 5948 5.688 6.088 4.199 1.3114 -0.4855 -1.6654 65POPC H8Y 5949 5.844 6.137 4.259 -0.2258 1.2035 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5967 5.167 0.163 4.310 -0.9517 -0.6349 1.6837 65POPC C315 5968 5.207 0.385 4.322 -0.1609 0.1633 -0.1022 65POPC H15X 5969 5.122 0.408 4.390 -0.6757 0.3243 -0.7954 65POPC H15Y 5970 5.172 0.383 4.217 0.1921 -0.0859 -0.2157 65POPC C316 5971 5.314 0.492 4.333 -0.0164 -0.4999 -0.2385 65POPC H16X 5972 5.365 0.484 4.431 -0.4335 -0.8832 -0.0517 65POPC H16Y 5973 5.270 0.594 4.326 -0.0394 -0.5175 -0.3457 65POPC H16Z 5974 5.393 0.478 4.255 1.2809 -1.1423 1.1341 66POPC N 5975 4.743 0.452 6.343 0.2410 -0.3224 0.2955 66POPC C12 5976 4.840 0.468 6.220 -0.7383 0.8766 -0.0216 66POPC H12A 5977 4.830 0.381 6.156 1.8641 -0.1107 0.7710 66POPC H12B 5978 4.942 0.472 6.257 -1.0191 1.7549 0.6979 66POPC C13 5979 4.787 0.336 6.427 0.3663 -0.6447 0.3289 66POPC H13A 5980 4.769 0.242 6.377 2.6184 -1.6512 1.2801 66POPC H13B 5981 4.888 0.357 6.458 0.7578 0.9992 -1.8166 66POPC H13C 5982 4.729 0.331 6.518 -1.4762 -0.6408 -0.7857 66POPC C14 5983 4.760 0.574 6.437 0.2992 -0.0913 -0.4714 66POPC H14A 5984 4.704 0.558 6.528 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H3X 6335 2.012 3.603 4.987 2.2203 1.1233 0.7364 68POPC H3Y 6336 2.029 3.432 5.056 0.6011 0.3869 1.4967 68POPC C34 6337 2.146 3.462 4.880 0.1289 -0.2911 0.2762 68POPC H4X 6338 2.213 3.381 4.915 -1.7667 -2.8151 -1.5264 68POPC H4Y 6339 2.217 3.540 4.845 0.0722 -0.0079 0.7863 68POPC C35 6340 2.053 3.390 4.780 -0.3935 0.7406 0.6570 68POPC H5X 6341 1.992 3.461 4.720 -2.3922 0.8633 2.7093 68POPC H5Y 6342 1.978 3.328 4.834 2.1670 -1.9023 1.4512 68POPC C36 6343 2.129 3.272 4.702 0.0699 -0.5087 0.5136 68POPC H6X 6344 2.045 3.223 4.649 -0.4256 -0.7468 1.5093 68POPC H6Y 6345 2.199 3.219 4.770 3.6378 2.9406 -0.0391 68POPC C37 6346 2.218 3.333 4.588 0.2027 -0.6592 -0.2025 68POPC H7X 6347 2.252 3.431 4.628 0.1063 -1.7176 2.6909 68POPC H7Y 6348 2.155 3.353 4.498 -0.4044 2.1956 0.7630 68POPC C38 6349 2.322 3.237 4.545 0.0772 -0.8675 0.4057 68POPC H8X 6350 2.275 3.148 4.497 -0.2678 -0.1861 -0.5498 68POPC H8Y 6351 2.366 3.199 4.640 -1.5603 -3.9382 0.0680 68POPC C39 6352 2.440 3.296 4.469 0.1564 0.0683 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69POPC C210 6441 0.799 0.036 4.156 -0.2408 0.3473 -0.1360 69POPC H101 6442 0.900 0.075 4.170 0.4279 -0.3937 -2.4081 69POPC C211 6443 0.754 0.054 4.017 0.5352 -0.0478 -0.4142 69POPC H11R 6444 0.676 6.468 3.990 -0.4225 1.2259 -1.3067 69POPC H11S 6445 0.842 0.044 3.950 0.0006 -2.5591 -0.8577 69POPC C212 6446 0.699 0.189 3.966 -0.0819 -0.1188 -0.1817 69POPC H12R 6447 0.697 0.186 3.855 0.9428 -0.4108 -0.1988 69POPC H12S 6448 0.766 0.273 3.992 -0.1733 0.1588 -0.8456 69POPC C213 6449 0.552 0.219 4.018 0.0188 -0.1210 -0.4123 69POPC H13R 6450 0.557 0.207 4.128 2.4967 0.8369 -0.3676 69POPC H13S 6451 0.480 0.142 3.984 -0.1793 -1.3601 2.4888 69POPC C214 6452 0.499 0.361 3.985 -0.5057 0.2533 0.1151 69POPC H14R 6453 0.539 0.438 4.055 0.2994 -0.6507 0.6743 69POPC H14S 6454 0.390 0.348 3.999 -0.3234 -1.1922 0.3532 69POPC C215 6455 0.528 0.416 3.840 0.4359 0.1232 -0.5111 69POPC H15R 6456 0.506 0.348 3.755 2.7495 -0.6565 -0.5508 69POPC H15S 6457 0.637 0.435 3.836 1.2550 -2.8158 2.7802 69POPC C216 6458 0.450 0.548 3.830 0.7257 -0.1665 0.0054 69POPC H16R 6459 0.468 0.605 3.923 0.7596 2.3053 -1.4491 69POPC H16S 6460 0.340 0.537 3.836 0.6529 -0.0795 -1.0276 69POPC C217 6461 0.495 0.631 3.705 -0.2654 -0.0330 -0.0414 69POPC H17R 6462 0.593 0.678 3.730 1.7914 -3.1283 -1.5685 69POPC H17S 6463 0.425 0.716 3.690 0.6444 1.0504 1.5490 69POPC C218 6464 0.518 0.557 3.578 -0.3974 -0.2039 0.4652 69POPC H18R 6465 0.608 0.496 3.555 0.5887 1.6619 -0.9369 69POPC H18S 6466 0.529 0.638 3.502 1.4795 -1.1618 -0.3644 69POPC H18T 6467 0.431 0.493 3.551 0.1395 -1.4077 1.4826 69POPC C33 6468 1.392 5.264 4.450 -0.5141 -0.0331 0.0522 69POPC H3X 6469 1.309 5.193 4.431 -0.4426 -0.6781 1.9380 69POPC H3Y 6470 1.450 5.225 4.537 1.0918 0.8309 -0.5919 69POPC C34 6471 1.499 5.273 4.343 0.4294 0.7119 -0.3303 69POPC H4X 6472 1.573 5.349 4.378 1.6022 0.5192 -2.2403 69POPC H4Y 6473 1.452 5.315 4.251 0.4384 4.3070 1.1338 69POPC C35 6474 1.579 5.142 4.317 -0.0673 0.4038 -0.2301 69POPC H5X 6475 1.625 5.098 4.408 0.6510 -0.5002 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1.3079 70POPC N 6511 5.542 0.467 5.540 -0.5002 -0.3213 0.2863 70POPC C12 6512 5.688 0.499 5.585 0.2737 -0.0882 -0.4437 70POPC H12A 6513 5.720 0.585 5.528 0.2434 0.4186 0.2936 70POPC H12B 6514 5.762 0.421 5.575 1.2541 0.7398 0.2640 70POPC C13 6515 5.558 0.422 5.390 0.0714 0.0753 0.2139 70POPC H13A 6516 5.602 0.325 5.377 1.5461 1.0102 -2.7355 70POPC H13B 6517 5.457 0.415 5.354 -0.0397 0.3827 0.4524 70POPC H13C 6518 5.619 0.490 5.332 1.7791 -0.3209 1.4819 70POPC C14 6519 5.481 0.350 5.615 0.1308 0.1567 -0.0961 70POPC H14A 6520 5.386 0.312 5.579 -0.2064 -0.2381 1.1670 70POPC H14B 6521 5.549 0.266 5.614 -0.9599 -0.7446 -0.1571 70POPC H14C 6522 5.462 0.386 5.715 -0.6904 1.1450 -0.5799 70POPC C15 6523 5.445 0.581 5.561 0.2883 0.1710 0.5347 70POPC H15A 6524 5.461 0.677 5.514 1.4946 -0.4012 -0.2798 70POPC H15B 6525 5.436 0.599 5.667 -0.5339 -0.9450 0.6746 70POPC H15C 6526 5.349 0.542 5.531 0.3813 -0.7722 1.3791 70POPC C11 6527 5.694 0.532 5.729 -0.8649 0.4861 -0.3517 70POPC H11A 6528 5.803 0.535 5.749 0.3318 -1.5526 -5.0975 70POPC H11B 6529 5.641 0.451 5.783 3.0978 -1.5781 0.8404 70POPC P 6530 5.693 0.805 5.737 -0.1346 0.2526 -0.3079 70POPC O13 6531 5.801 0.839 5.826 -0.0789 0.3141 -0.1404 70POPC O14 6532 5.588 0.905 5.727 0.2230 -0.1551 -0.1847 70POPC O12 6533 5.636 0.656 5.761 0.3387 0.3683 0.3211 70POPC O11 6534 5.751 0.788 5.591 -0.2323 0.5072 -0.6451 70POPC C1 6535 5.785 0.900 5.507 0.4574 0.6842 -0.0146 70POPC HA 6536 5.882 0.936 5.545 0.7936 -1.1522 0.9941 70POPC HB 6537 5.711 0.983 5.512 -0.8054 -0.4620 1.4456 70POPC C2 6538 5.807 0.851 5.362 0.6304 0.3251 0.2450 70POPC HS 6539 5.874 0.917 5.303 -0.9890 -0.5990 -2.8303 70POPC O21 6540 5.682 0.839 5.291 -0.4155 -0.1041 -0.1442 70POPC C21 6541 5.637 0.948 5.235 0.8827 -0.6125 -0.6459 70POPC O22 6542 5.700 1.051 5.225 0.1928 0.2314 -0.2117 70POPC C22 6543 5.496 0.933 5.185 0.1930 -0.2482 -0.0726 70POPC H2R 6544 5.450 1.030 5.156 -0.6863 -1.1227 -1.7448 70POPC H2S 6545 5.431 0.890 5.264 1.9576 -1.1432 0.9500 70POPC C3 6546 5.884 0.711 5.368 -0.0013 -0.0993 -0.3513 70POPC HX 6547 5.814 0.632 5.403 -0.2053 0.8052 1.3893 70POPC HY 6548 5.959 0.711 5.450 0.0728 -0.9224 -0.4081 70POPC O31 6549 5.943 0.674 5.237 0.0984 0.2441 -0.4110 70POPC C31 6550 5.862 0.608 5.149 -1.3786 0.2474 0.1407 70POPC O32 6551 5.752 0.572 5.175 0.5643 0.3836 -0.1240 70POPC C32 6552 5.951 0.575 5.020 0.0107 -0.4723 0.1538 70POPC H2X 6553 5.966 0.465 5.027 0.4389 -0.4343 -0.1417 70POPC H2Y 6554 6.045 0.634 5.020 -0.3149 0.0751 -1.0487 70POPC C23 6555 5.484 0.835 5.067 0.3491 0.0309 0.0156 70POPC H3R 6556 5.381 0.803 5.041 0.4431 -3.0496 2.8496 70POPC H3S 6557 5.537 0.742 5.095 0.5988 -0.0186 -0.5941 70POPC C24 6558 5.554 0.893 4.937 0.3095 0.0823 0.2947 70POPC H4R 6559 5.650 0.928 4.980 -0.0074 -0.6361 1.6218 70POPC H4S 6560 5.496 0.983 4.906 0.7773 -0.0767 -1.1468 70POPC C25 6561 5.572 0.787 4.827 -0.1677 0.3218 -0.2325 70POPC H5R 6562 5.575 0.685 4.870 -1.7363 0.2634 -0.2144 70POPC H5S 6563 5.672 0.799 4.780 -0.2278 0.4794 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1.096 4.015 -0.2531 -2.2234 -1.8983 70POPC H12S 6582 5.484 0.924 4.037 1.5110 -1.1649 -0.9167 70POPC C213 6583 5.686 0.993 3.992 0.4139 -0.1934 -0.2056 70POPC H13R 6584 5.736 0.895 4.005 -0.2799 -0.5731 -0.3471 70POPC H13S 6585 5.754 1.066 4.041 3.5858 -1.2151 -2.6842 70POPC C214 6586 5.678 1.016 3.842 -0.0205 -0.6374 0.8007 70POPC H14R 6587 5.651 1.120 3.814 2.7996 -0.8807 -3.7761 70POPC H14S 6588 5.606 0.951 3.787 -0.8771 1.1629 -0.2895 70POPC C215 6589 5.823 0.991 3.795 0.1712 0.6978 -0.4284 70POPC H15R 6590 5.848 0.883 3.804 1.2964 0.9800 0.0949 70POPC H15S 6591 5.898 1.037 3.862 0.8584 0.5566 -1.0828 70POPC C216 6592 5.841 1.037 3.651 -0.3244 0.4552 -0.4150 70POPC H16R 6593 5.778 1.125 3.627 1.5790 1.5806 -1.6088 70POPC H16S 6594 5.801 0.957 3.585 0.1744 -1.0580 1.0504 70POPC C217 6595 5.982 1.077 3.616 -0.4106 -0.9299 0.0107 70POPC H17R 6596 6.010 1.170 3.671 0.1534 -1.1164 0.0468 70POPC H17S 6597 5.978 1.099 3.508 -0.4135 0.5046 0.2809 70POPC C218 6598 6.084 0.971 3.642 -0.1948 -0.1358 0.0633 70POPC H18R 6599 6.076 0.931 3.746 0.3803 -1.1467 -0.2598 70POPC H18S 6600 6.189 1.002 3.626 0.0773 -1.2901 -0.5023 70POPC H18T 6601 6.061 0.883 3.579 0.7949 -0.6339 0.3642 70POPC C33 6602 5.874 0.585 4.889 -0.0056 0.4654 -0.5963 70POPC H3X 6603 5.863 0.691 4.858 1.6546 0.4998 -1.2035 70POPC H3Y 6604 5.772 0.541 4.895 0.0544 0.4463 0.4648 70POPC C34 6605 5.951 0.514 4.765 0.1034 -0.0275 0.2810 70POPC H4X 6606 5.898 0.564 4.681 -1.6471 -0.4328 1.1225 70POPC H4Y 6607 5.930 0.406 4.753 -0.8565 -0.0500 1.9029 70POPC C35 6608 6.092 0.551 4.735 0.2703 -0.5164 -0.7303 70POPC H5X 6609 6.163 0.498 4.801 -0.2458 1.2018 1.3242 70POPC H5Y 6610 6.099 0.660 4.756 0.0556 -0.6851 0.2982 70POPC C36 6611 6.133 0.519 4.594 -0.5079 0.8990 0.2658 70POPC H6X 6612 6.057 0.555 4.522 -0.0021 0.3806 -0.5552 70POPC H6Y 6613 6.135 0.409 4.578 -0.2006 0.7302 1.3939 70POPC C37 6614 6.273 0.579 4.559 0.4675 0.0162 0.1219 70POPC H7X 6615 6.342 0.526 4.628 -0.5197 0.9556 1.9153 70POPC H7Y 6616 6.264 0.687 4.581 -1.6378 -0.3849 1.5716 70POPC C38 6617 6.323 0.557 4.415 -0.1587 -0.2381 -0.1846 70POPC H8X 6618 6.244 0.604 4.352 -0.9607 -0.4642 0.6196 70POPC H8Y 6619 6.314 0.451 4.384 -1.0217 -0.6500 1.3515 70POPC C39 6620 6.459 0.613 4.381 0.6267 0.4058 0.1526 70POPC H9X 6621 0.053 0.546 4.412 -0.4578 0.0294 2.4699 70POPC H9Y 6622 6.484 0.712 4.426 0.7672 0.3346 0.2301 70POPC C310 6623 6.461 0.630 4.224 0.5346 -0.5330 0.1620 70POPC H10X 6624 6.380 0.694 4.183 3.0228 1.8439 -1.4125 70POPC H10Y 6625 6.472 0.533 4.171 2.3618 0.0255 -0.5809 70POPC C311 6626 0.106 0.697 4.185 0.5321 -0.3380 0.8411 70POPC H11X 6627 0.176 0.636 4.244 0.3107 -0.6306 0.8038 70POPC H11Y 6628 0.100 0.805 4.213 1.0942 0.6098 -2.3206 70POPC C312 6629 0.153 0.675 4.035 -0.1624 -0.0808 -0.3977 70POPC H12X 6630 0.159 0.568 4.010 -2.6168 -0.4476 0.3291 70POPC H12Y 6631 0.255 0.716 4.015 -0.2811 1.5005 1.7907 70POPC C313 6632 0.070 0.749 3.933 0.0975 -0.1206 -1.0823 70POPC H13X 6633 0.061 0.859 3.930 -3.1143 -0.3108 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71POPC C1 6669 1.759 5.785 5.157 0.7643 -0.2166 -0.2241 71POPC HA 6670 1.784 5.839 5.251 0.2038 -2.3224 1.1964 71POPC HB 6671 1.673 5.842 5.116 1.1354 0.8684 0.4599 71POPC C2 6672 1.874 5.798 5.048 0.3818 -0.3358 0.0478 71POPC HS 6673 1.906 5.904 5.057 -1.2035 0.0295 1.9029 71POPC O21 6674 1.812 5.767 4.916 0.3207 0.1413 0.6901 71POPC C21 6675 1.719 5.842 4.871 -0.1158 0.1920 0.3110 71POPC O22 6676 1.681 5.947 4.920 0.0864 0.0502 -0.0914 71POPC C22 6677 1.656 5.783 4.743 -0.1108 -0.2548 0.8195 71POPC H2R 6678 1.588 5.700 4.773 -1.5358 0.5956 0.0207 71POPC H2S 6679 1.722 5.742 4.664 -1.1314 3.5997 -2.3662 71POPC C3 6680 1.995 5.714 5.078 -0.0741 -0.5085 -0.0415 71POPC HX 6681 1.962 5.609 5.061 -0.6940 -0.5131 1.0931 71POPC HY 6682 2.019 5.716 5.186 2.2227 -0.6699 -0.5013 71POPC O31 6683 2.116 5.740 4.995 0.2599 0.2575 -0.0001 71POPC C31 6684 2.138 5.661 4.888 0.0343 -0.8913 0.1468 71POPC O32 6685 2.081 5.558 4.862 0.0290 -0.0463 0.5143 71POPC C32 6686 2.273 5.715 4.820 0.5896 -1.0465 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71POPC H14S 6722 1.894 5.524 4.655 1.6834 -1.3173 -0.4832 71POPC C215 6723 1.899 5.340 4.545 -0.1853 -0.0872 0.5580 71POPC H15R 6724 2.010 5.340 4.541 -0.1902 -0.1586 0.4396 71POPC H15S 6725 1.851 5.299 4.454 -0.0095 -1.2365 0.9676 71POPC C216 6726 1.842 5.244 4.650 1.1705 0.2166 -1.0349 71POPC H16R 6727 1.733 5.230 4.640 0.8002 0.9936 1.3482 71POPC H16S 6728 1.869 5.284 4.750 0.2004 -1.0599 -0.2337 71POPC C217 6729 1.908 5.099 4.645 -0.7526 0.5451 -0.5314 71POPC H17R 6730 1.897 5.051 4.545 -1.9001 -3.0426 1.1811 71POPC H17S 6731 1.853 5.038 4.718 0.0399 2.0621 1.4182 71POPC C218 6732 2.054 5.088 4.687 -0.3955 -0.6686 0.3650 71POPC H18R 6733 2.063 5.159 4.771 -2.1152 2.8443 -2.1613 71POPC H18S 6734 2.128 5.123 4.612 -0.2950 1.0703 1.2307 71POPC H18T 6735 2.083 4.981 4.700 1.4840 -0.2300 0.0923 71POPC C33 6736 2.262 5.748 4.668 0.0250 -0.4628 0.4426 71POPC H3X 6737 2.211 5.671 4.607 -1.1826 0.1647 0.6410 71POPC H3Y 6738 2.362 5.756 4.620 -0.5759 1.2418 -0.6449 71POPC C34 6739 2.185 5.880 4.640 0.2423 -0.1185 -0.4588 71POPC H4X 6740 2.210 5.913 4.537 0.9675 2.1293 0.3785 71POPC H4Y 6741 2.242 5.960 4.693 0.5350 0.0544 -1.0234 71POPC C35 6742 2.041 5.874 4.674 -0.2852 0.5558 -0.0760 71POPC H5X 6743 2.033 5.859 4.784 -1.8922 2.4198 0.0995 71POPC H5Y 6744 1.999 5.782 4.628 1.5804 -0.0523 -0.6827 71POPC C36 6745 1.972 6.006 4.617 0.3362 0.1626 0.3468 71POPC H6X 6746 1.862 5.997 4.599 0.1113 -0.5887 1.9122 71POPC H6Y 6747 2.040 6.041 4.537 0.0950 -0.8178 -0.3108 71POPC C37 6748 1.985 6.125 4.710 0.0910 -1.1432 1.1050 71POPC H7X 6749 2.084 6.173 4.693 -0.3464 -1.2897 -2.6102 71POPC H7Y 6750 1.976 6.086 4.813 -2.3279 -0.7311 1.1113 71POPC C38 6751 1.878 6.232 4.687 0.4418 0.3516 0.5228 71POPC H8X 6752 1.785 6.172 4.672 0.9013 0.2893 -2.8325 71POPC H8Y 6753 1.907 6.287 4.595 1.3959 0.0238 0.6188 71POPC C39 6754 1.854 6.324 4.810 -0.1193 0.3214 0.3193 71POPC H9X 6755 1.947 6.384 4.817 1.6188 -2.2409 0.5609 71POPC H9Y 6756 1.852 6.262 4.902 1.2567 -1.5126 -0.8035 71POPC C310 6757 1.727 6.412 4.802 -0.3329 -0.0107 -0.3556 71POPC H10X 6758 1.722 6.482 4.888 0.6748 1.1664 -1.2086 71POPC H10Y 6759 1.640 6.343 4.808 -0.1867 -0.1436 0.3091 71POPC C311 6760 1.715 0.004 4.675 0.2806 0.7800 -0.3359 71POPC H11X 6761 1.715 6.420 4.591 2.2890 -1.5756 1.5590 71POPC H11Y 6762 1.804 0.070 4.672 0.0714 1.1480 0.9413 71POPC C312 6763 1.597 0.103 4.686 0.4097 0.2241 0.7751 71POPC H12X 6764 1.600 0.170 4.775 2.9387 -1.1817 1.8351 71POPC H12Y 6765 1.501 0.046 4.691 1.1638 -1.2131 -0.4279 71POPC C313 6766 1.590 0.188 4.557 0.3932 -0.7199 0.9872 71POPC H13X 6767 1.622 0.114 4.480 -2.1146 -0.1167 -0.7428 71POPC H13Y 6768 1.665 0.269 4.558 -0.3974 0.0524 -0.3400 71POPC C314 6769 1.446 0.245 4.526 0.4843 -0.4311 -0.2412 71POPC H14X 6770 1.408 0.292 4.619 -0.5162 -0.6623 -0.5228 71POPC H14Y 6771 1.372 0.168 4.496 -0.3068 0.1526 0.1684 71POPC C315 6772 1.446 0.360 4.424 -0.1468 0.5864 -0.5468 71POPC H15X 6773 1.523 0.336 4.347 -1.4511 0.9234 -2.0220 71POPC H15Y 6774 1.471 0.455 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72POPC H15A 6792 1.419 0.556 5.443 -0.9941 -0.4960 1.3730 72POPC H15B 6793 1.455 0.731 5.473 -2.2376 -0.1484 1.4798 72POPC H15C 6794 1.409 0.632 5.599 -1.9115 -2.7877 -0.9789 72POPC C11 6795 1.675 0.697 5.309 0.0529 -0.5991 -0.7077 72POPC H11A 6796 1.567 0.713 5.292 -0.2354 0.4834 1.7066 72POPC H11B 6797 1.709 0.648 5.215 1.1956 -2.4727 0.6136 72POPC P 6798 1.890 0.850 5.351 0.0271 -0.2788 -0.1394 72POPC O13 6799 1.960 0.732 5.292 0.0801 -0.4122 0.1868 72POPC O14 6800 1.915 0.877 5.491 -0.0219 -0.8088 -0.1142 72POPC O12 6801 1.738 0.824 5.340 0.3505 -0.2589 0.1818 72POPC O11 6802 1.911 0.981 5.268 0.6901 -0.1831 -0.1777 72POPC C1 6803 1.823 1.025 5.165 -0.0241 -0.5445 -0.0923 72POPC HA 6804 1.749 1.095 5.209 0.9221 2.2755 -2.6585 72POPC HB 6805 1.766 0.943 5.115 -1.9451 0.7720 -0.1784 72POPC C2 6806 1.902 1.091 5.048 -0.4992 -0.8266 -0.3272 72POPC HS 6807 1.953 1.176 5.097 -1.0257 1.1213 -2.9430 72POPC O21 6808 1.822 1.148 4.946 0.3102 0.1634 0.7140 72POPC C21 6809 1.874 1.244 4.870 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1.771 1.391 4.412 2.3384 0.7644 0.3166 72POPC H4S 6828 1.656 1.301 4.511 0.8996 -0.5031 0.6003 72POPC C25 6829 1.820 1.188 4.419 0.4363 0.1126 0.0641 72POPC H5R 6830 1.788 1.098 4.476 1.6819 -0.0321 0.5582 72POPC H5S 6831 1.931 1.191 4.422 0.6231 -0.2785 -3.2434 72POPC C26 6832 1.785 1.174 4.271 -0.3332 0.0716 0.1196 72POPC H6R 6833 1.850 1.106 4.212 0.9932 1.8450 -0.5777 72POPC H6S 6834 1.815 1.270 4.224 1.9933 0.0681 1.4389 72POPC C27 6835 1.632 1.150 4.232 -0.2612 -0.1298 -0.3732 72POPC H7R 6836 1.564 1.213 4.293 -1.1141 -1.6358 0.2928 72POPC H7S 6837 1.611 1.049 4.273 -1.0181 1.0495 2.4126 72POPC C28 6838 1.601 1.154 4.085 -0.0359 -0.1412 -0.0533 72POPC H8R 6839 1.509 1.097 4.058 0.4302 0.2071 -2.6396 72POPC H8S 6840 1.681 1.096 4.036 1.2174 0.4072 1.2846 72POPC C29 6841 1.583 1.288 4.021 0.2369 -0.2947 -0.3730 72POPC H91 6842 1.659 1.331 3.955 -0.4537 2.7083 0.6302 72POPC C210 6843 1.470 1.367 4.029 -1.1445 -0.0126 -0.6436 72POPC H101 6844 1.481 1.460 3.973 -0.2277 1.7456 2.2014 72POPC C211 6845 1.352 1.343 4.117 0.2937 0.0548 0.7137 72POPC H11R 6846 1.318 1.442 4.154 -0.3644 -0.6153 1.9575 72POPC H11S 6847 1.367 1.281 4.208 -1.8658 -0.9385 0.4377 72POPC C212 6848 1.223 1.312 4.037 1.1149 -0.6476 -0.0375 72POPC H12R 6849 1.223 1.207 4.000 1.2470 -0.5697 -0.2587 72POPC H12S 6850 1.220 1.388 3.956 -1.0630 -0.9552 -0.3111 72POPC C213 6851 1.092 1.330 4.121 -0.6378 -0.5610 -0.1423 72POPC H13R 6852 1.097 1.425 4.177 0.3853 -0.2910 -0.6711 72POPC H13S 6853 1.072 1.242 4.186 -2.4834 0.7944 1.2134 72POPC C214 6854 0.971 1.340 4.028 -0.0335 0.7571 0.0263 72POPC H14R 6855 0.982 1.252 3.960 3.8927 0.9859 0.1186 72POPC H14S 6856 0.979 1.437 3.975 0.7060 1.2690 1.0368 72POPC C215 6857 0.837 1.321 4.103 -0.2946 -0.2019 1.1550 72POPC H15R 6858 0.855 1.360 4.206 -1.2647 0.2277 1.1760 72POPC H15S 6859 0.818 1.212 4.110 -1.0910 -0.7738 -4.8091 72POPC C216 6860 0.722 1.395 4.035 0.1955 -0.5486 -0.7739 72POPC H16R 6861 0.700 1.352 3.935 -0.7211 -2.7576 0.2977 72POPC H16S 6862 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3.335 3.122 5.435 -0.1529 0.6381 -0.0813 73POPC O13 6933 3.449 3.048 5.491 0.2340 0.1501 -0.1255 73POPC O14 6934 3.344 3.269 5.443 0.2460 0.2408 0.3497 73POPC O12 6935 3.209 3.098 5.524 0.0203 0.1399 -0.7013 73POPC O11 6936 3.291 3.067 5.294 0.1851 -0.7381 -0.1852 73POPC C1 6937 3.291 3.145 5.178 -0.4827 -0.3070 -0.0023 73POPC HA 6938 3.252 3.246 5.204 3.5298 0.5116 4.0470 73POPC HB 6939 3.221 3.102 5.103 -0.4157 0.7938 -0.7277 73POPC C2 6940 3.431 3.146 5.100 0.3247 -0.5310 -0.0029 73POPC HS 6941 3.502 3.204 5.163 0.0511 0.9380 -0.9999 73POPC O21 6942 3.401 3.221 4.978 0.4011 -0.6327 0.6274 73POPC C21 6943 3.512 3.254 4.916 0.2411 -0.6857 0.2833 73POPC O22 6944 3.627 3.255 4.964 -0.0717 -0.5487 -0.0716 73POPC C22 6945 3.487 3.289 4.767 -0.3121 0.6344 0.4124 73POPC H2R 6946 3.500 3.399 4.768 2.1348 0.4078 1.7003 73POPC H2S 6947 3.382 3.262 4.745 0.3665 -0.9293 -1.2314 73POPC C3 6948 3.473 2.998 5.074 -0.0315 -0.0109 0.1735 73POPC HX 6949 3.463 2.938 5.168 1.8668 1.1806 1.1984 73POPC HY 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74POPC C14 7055 3.874 1.983 5.944 0.2045 0.1921 0.4122 74POPC H14A 7056 3.847 2.085 5.967 1.2689 0.1530 2.0472 74POPC H14B 7057 3.894 1.929 6.035 -2.5710 -0.8228 0.5228 74POPC H14C 7058 3.966 1.980 5.888 -1.1196 0.9149 -1.9378 74POPC C15 7059 3.644 1.902 5.944 0.1339 -0.6934 -0.1496 74POPC H15A 7060 3.661 1.839 6.031 -2.6555 0.4058 1.3220 74POPC H15B 7061 3.560 1.855 5.894 -0.9739 -0.2578 1.2196 74POPC H15C 7062 3.614 2.000 5.977 1.2713 -0.7322 1.0570 74POPC C11 7063 3.858 2.019 5.628 0.5772 0.4124 -0.5297 74POPC H11A 7064 3.816 2.054 5.532 2.0782 -0.2963 -1.4732 74POPC H11B 7065 3.894 1.918 5.600 -0.3535 0.1354 -0.7614 74POPC P 7066 3.955 2.255 5.694 -0.4226 0.3671 0.1639 74POPC O13 7067 4.089 2.287 5.745 0.4854 -0.5225 -0.0470 74POPC O14 7068 3.844 2.286 5.780 0.1110 0.7236 0.0014 74POPC O12 7069 3.957 2.097 5.685 0.0980 -0.1911 -0.2866 74POPC O11 7070 3.930 2.316 5.552 -0.7066 -0.4864 0.0066 74POPC C1 7071 4.044 2.345 5.467 0.1862 -0.6881 -0.4073 74POPC HA 7072 4.135 2.285 5.489 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74POPC H4Y 7143 4.209 1.988 4.677 0.3858 2.6827 0.0983 74POPC C35 7144 4.399 1.909 4.703 0.4033 0.3020 0.2162 74POPC H5X 7145 4.489 1.921 4.766 0.4336 -2.5102 0.8435 74POPC H5Y 7146 4.419 1.917 4.594 -0.4581 -0.8586 -0.0500 74POPC C36 7147 4.363 1.759 4.720 -0.3585 -0.0306 0.4511 74POPC H6X 7148 4.283 1.711 4.659 2.2229 -2.1700 -1.5537 74POPC H6Y 7149 4.345 1.743 4.828 2.5200 0.1476 1.0448 74POPC C37 7150 4.497 1.682 4.704 0.0192 -0.2912 -0.1734 74POPC H7X 7151 4.481 1.578 4.739 -1.4468 -1.0151 -2.7751 74POPC H7Y 7152 4.582 1.732 4.757 -1.0132 -0.4255 1.7086 74POPC C38 7153 4.554 1.675 4.564 -0.0445 -0.5808 0.0512 74POPC H8X 7154 4.649 1.619 4.579 -0.0341 -0.2217 1.5119 74POPC H8Y 7155 4.573 1.779 4.530 3.3983 -1.6246 -1.7152 74POPC C39 7156 4.480 1.613 4.448 0.4822 -0.7506 -0.3295 74POPC H9X 7157 4.539 1.632 4.356 0.5973 1.7242 0.1910 74POPC H9Y 7158 4.386 1.673 4.455 1.9052 1.5060 0.3332 74POPC C310 7159 4.436 1.473 4.469 -0.6385 -0.7248 0.6272 74POPC H10X 7160 4.396 1.455 4.571 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79POPC H3Y 7810 0.991 0.551 4.793 -0.4695 0.2657 1.6560 79POPC C34 7811 1.094 0.631 4.620 0.5606 0.1585 -0.5026 79POPC H4X 7812 1.052 0.557 4.549 -2.3205 -1.8110 2.8720 79POPC H4Y 7813 1.199 0.656 4.594 1.1046 -0.7055 0.7458 79POPC C35 7814 1.006 0.761 4.609 -0.3725 0.4471 -0.8260 79POPC H5X 7815 1.004 0.777 4.499 0.5209 1.1703 -0.7497 79POPC H5Y 7816 1.045 0.846 4.670 -2.4829 0.1805 1.0179 79POPC C36 7817 0.858 0.741 4.659 -0.4201 -0.4777 -0.6696 79POPC H6X 7818 0.860 0.726 4.769 -0.1782 0.2937 -0.5642 79POPC H6Y 7819 0.819 0.648 4.611 -2.5369 -0.5673 1.0720 79POPC C37 7820 0.752 0.856 4.628 0.7509 0.0014 -0.7103 79POPC H7X 7821 0.651 0.810 4.640 0.4498 -0.0435 -3.0000 79POPC H7Y 7822 0.758 0.877 4.519 1.0999 0.7161 -0.5614 79POPC C38 7823 0.767 0.973 4.730 0.4947 0.1222 -0.5052 79POPC H8X 7824 0.807 0.946 4.830 1.4092 3.6895 0.2316 79POPC H8Y 7825 0.665 1.015 4.732 0.8051 0.9924 -1.7376 79POPC C39 7826 0.864 1.079 4.674 -0.2707 -0.6575 -0.0374 79POPC H9X 7827 0.836 1.114 4.573 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79POPC H15X 7845 1.038 1.527 5.177 1.9435 -0.2417 -1.8370 79POPC H15Y 7846 0.862 1.557 5.132 -0.3224 1.1354 0.5691 79POPC C316 7847 0.980 1.730 5.189 -0.3621 0.5813 0.2230 79POPC H16X 7848 0.880 1.778 5.174 -0.0857 0.7620 -1.1678 79POPC H16Y 7849 1.051 1.789 5.128 -0.4236 1.3762 0.8999 79POPC H16Z 7850 1.011 1.724 5.295 -0.5038 2.0745 0.3794 80POPC N 7851 0.886 4.955 5.528 -0.1286 0.2832 -0.0010 80POPC C12 7852 0.964 5.034 5.424 0.7423 -0.3224 -0.2432 80POPC H12A 7853 1.065 4.999 5.412 0.6053 -1.1897 0.9776 80POPC H12B 7854 0.965 5.134 5.464 -0.3377 -0.4209 0.0630 80POPC C13 7855 0.964 4.922 5.655 -0.3628 -0.1551 -0.3410 80POPC H13A 7856 1.022 5.009 5.684 -0.3984 -0.3401 0.2765 80POPC H13B 7857 0.893 4.905 5.734 0.1587 -2.6114 -0.3362 80POPC H13C 7858 1.028 4.837 5.667 -0.3630 -0.3373 -1.4770 80POPC C14 7859 0.761 5.032 5.565 -0.1897 0.2929 0.0728 80POPC H14A 7860 0.722 5.069 5.471 1.1186 0.7662 -0.3020 80POPC H14B 7861 0.689 4.967 5.613 -0.0652 -0.1040 -0.2774 80POPC H14C 7862 0.787 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80POPC C24 7898 0.358 4.960 4.728 -0.0063 -0.7756 1.0879 80POPC H4R 7899 0.418 4.977 4.637 -0.9093 -1.6089 0.3063 80POPC H4S 7900 0.250 4.951 4.701 0.2995 -0.0592 -0.4381 80POPC C25 7901 0.396 4.834 4.805 0.1414 0.3309 -0.7725 80POPC H5R 7902 0.307 4.801 4.862 -0.8088 1.3191 -1.6214 80POPC H5S 7903 0.476 4.850 4.880 -1.3822 0.5526 0.8794 80POPC C26 7904 0.456 4.723 4.719 0.2006 -0.1775 -0.3683 80POPC H6R 7905 0.489 4.642 4.786 4.2500 0.8421 -0.8778 80POPC H6S 7906 0.542 4.776 4.673 -0.2842 0.2953 -0.7483 80POPC C27 7907 0.361 4.673 4.608 0.2434 -0.3455 0.0276 80POPC H7R 7908 0.316 4.762 4.559 1.5946 1.7460 2.3715 80POPC H7S 7909 0.286 4.602 4.649 -0.4172 -1.1013 -2.3417 80POPC C28 7910 0.427 4.593 4.497 0.3444 0.0757 0.7760 80POPC H8R 7911 0.472 4.502 4.541 0.2517 -0.9913 -1.2586 80POPC H8S 7912 0.507 4.656 4.451 -0.2497 -1.2409 -2.2706 80POPC C29 7913 0.325 4.560 4.390 0.2445 -0.5177 0.3431 80POPC H91 7914 0.224 4.551 4.432 0.1184 1.7981 0.6240 80POPC C210 7915 0.349 4.548 4.262 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81POPC H11B 8003 6.063 0.414 5.775 1.0176 0.3811 0.4246 81POPC P 8004 5.935 0.196 5.635 0.2302 0.3577 0.1769 81POPC O13 8005 5.840 0.232 5.742 0.2168 0.0273 0.6036 81POPC O14 8006 5.919 0.063 5.576 -0.0837 0.0978 0.0717 81POPC O12 8007 6.079 0.227 5.683 0.2962 0.1923 0.4322 81POPC O11 8008 5.912 0.306 5.522 -0.6579 0.5357 -1.0158 81POPC C1 8009 5.997 0.290 5.409 0.2704 0.7798 0.3790 81POPC HA 8010 6.094 0.236 5.414 -0.7305 -1.2799 -1.1034 81POPC HB 8011 6.008 0.391 5.363 0.1919 0.4696 -0.3295 81POPC C2 8012 5.932 0.200 5.300 -0.3322 0.0091 0.1266 81POPC HS 8013 5.950 0.092 5.319 -0.7597 -0.0757 0.0563 81POPC O21 8014 5.981 0.225 5.165 -0.1949 0.5335 -0.0047 81POPC C21 8015 6.087 0.175 5.122 0.2393 -0.4310 0.2589 81POPC O22 8016 6.154 0.090 5.182 0.0834 -0.0911 -0.5592 81POPC C22 8017 6.107 0.206 4.977 0.3381 -0.5934 0.0745 81POPC H2R 8018 6.117 0.316 4.961 0.3950 -0.7471 -0.9800 81POPC H2S 8019 6.024 0.171 4.912 0.3083 0.7263 -0.6377 81POPC C3 8020 5.777 0.211 5.290 -0.3002 -0.1908 0.0701 81POPC HX 8021 5.744 0.316 5.282 -2.6437 -0.7658 1.1727 81POPC HY 8022 5.735 0.174 5.386 -0.3091 -0.5677 -0.0776 81POPC O31 8023 5.717 0.137 5.182 0.8616 0.4136 0.2436 81POPC C31 8024 5.701 0.007 5.199 0.1114 0.0985 0.2205 81POPC O32 8025 5.742 6.433 5.292 -0.4959 0.1538 -0.1169 81POPC C32 8026 5.631 6.438 5.087 0.2242 -0.1343 0.7390 81POPC H2X 8027 5.626 6.328 5.106 -2.5045 0.0472 1.5301 81POPC H2Y 8028 5.699 6.461 5.002 0.6572 1.7798 1.5484 81POPC C23 8029 6.245 0.161 4.924 -0.2308 0.6128 -0.3456 81POPC H3R 8030 6.264 0.053 4.940 -0.7577 0.1155 -2.6740 81POPC H3S 8031 6.327 0.217 4.972 -0.7682 0.5817 0.6328 81POPC C24 8032 6.268 0.182 4.775 -0.1384 0.4824 0.5373 81POPC H4R 8033 6.365 0.136 4.745 -0.3726 0.4259 -0.1560 81POPC H4S 8034 6.270 0.290 4.750 -3.2684 0.4303 -0.2995 81POPC C25 8035 6.154 0.132 4.687 0.6443 0.0221 0.4263 81POPC H5R 8036 6.063 0.195 4.689 0.6992 0.0894 0.7579 81POPC H5S 8037 6.127 0.032 4.726 0.8783 -0.2829 -0.1734 81POPC C26 8038 6.198 0.112 4.547 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5.848 6.465 4.008 2.4962 -1.4046 -2.4267 81POPC C213 8057 5.895 0.151 3.894 -0.4824 -0.4406 0.6646 81POPC H13R 8058 5.878 0.095 3.800 0.8584 0.3532 -0.0812 81POPC H13S 8059 5.987 0.213 3.883 2.0890 -3.3214 3.5609 81POPC C214 8060 5.778 0.240 3.920 0.4392 -0.2731 -0.7585 81POPC H14R 8061 5.806 0.337 3.875 0.4786 0.4786 0.8011 81POPC H14S 8062 5.762 0.253 4.029 -1.5204 0.0832 -1.0560 81POPC C215 8063 5.640 0.199 3.854 -0.1988 -0.0904 0.2862 81POPC H15R 8064 5.629 0.100 3.903 -2.5228 0.1040 0.2743 81POPC H15S 8065 5.643 0.180 3.745 -0.2939 1.6861 -0.0569 81POPC C216 8066 5.526 0.297 3.892 -0.1132 0.3034 -0.8799 81POPC H16R 8067 5.509 0.296 4.002 1.2500 -1.5644 -0.6301 81POPC H16S 8068 5.437 0.253 3.842 0.4397 -0.5635 -1.1189 81POPC C217 8069 5.550 0.435 3.838 -0.4975 -0.4053 -0.0924 81POPC H17R 8070 5.579 0.430 3.731 0.5484 1.1259 0.0885 81POPC H17S 8071 5.632 0.478 3.900 -1.3896 -1.4376 1.8796 81POPC C218 8072 5.427 0.526 3.846 -0.2105 -0.3726 0.5578 81POPC H18R 8073 5.390 0.536 3.950 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6.416 4.600 -0.4094 -0.6430 -0.2206 81POPC H8X 8092 5.160 6.338 4.527 1.3965 -0.3577 0.2013 81POPC H8Y 8093 5.107 0.017 4.539 1.6642 0.3777 0.4490 81POPC C39 8094 5.015 6.361 4.684 -0.0280 -0.2283 -0.2128 81POPC H9X 8095 4.953 6.439 4.734 -1.4681 -1.6424 0.3010 81POPC H9Y 8096 5.055 6.286 4.755 -0.8521 -0.6154 -0.1477 81POPC C310 8097 4.912 6.294 4.593 0.1957 0.2015 0.3422 81POPC H10X 8098 4.839 6.249 4.664 -0.2154 2.5210 1.4577 81POPC H10Y 8099 4.956 6.206 4.541 0.7561 0.8108 -0.2294 81POPC C311 8100 4.850 6.377 4.484 0.1464 0.4385 0.8017 81POPC H11X 8101 4.923 6.433 4.422 -0.1775 -0.0751 -0.0593 81POPC H11Y 8102 4.790 6.456 4.535 1.4637 2.3315 -0.4242 81POPC C312 8103 4.761 6.296 4.389 -0.9139 -0.7873 -0.2574 81POPC H12X 8104 4.681 6.246 4.448 0.2462 -0.4470 1.7077 81POPC H12Y 8105 4.826 6.220 4.341 -1.1498 -0.6914 -0.7367 81POPC C313 8106 4.694 6.380 4.270 -0.6486 0.2823 -0.3685 81POPC H13X 8107 4.769 6.444 4.219 0.5325 -1.9283 -1.5198 81POPC H13Y 8108 4.607 6.438 4.310 -0.6744 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3.641 1.478 6.119 0.1704 1.7422 -0.1548 82POPC C14 8127 3.492 1.380 5.935 -0.1671 -0.0992 0.1474 82POPC H14A 8128 3.434 1.303 5.886 -1.2370 -0.1697 1.4660 82POPC H14B 8129 3.469 1.470 5.880 0.7724 0.9019 1.3306 82POPC H14C 8130 3.592 1.340 5.928 -1.1845 -2.5934 -1.6509 82POPC C15 8131 3.314 1.406 6.110 -0.0478 0.0214 0.2372 82POPC H15A 8132 3.288 1.510 6.098 -1.7355 -0.2433 1.2063 82POPC H15B 8133 3.293 1.392 6.215 -0.6662 0.9596 0.2557 82POPC H15C 8134 3.247 1.349 6.048 0.7377 0.5695 -1.1635 82POPC C11 8135 3.631 1.175 6.140 0.0249 0.0707 -0.3392 82POPC H11A 8136 3.629 1.074 6.186 0.4404 0.5832 0.8527 82POPC H11B 8137 3.704 1.232 6.202 -0.5312 1.9308 -1.3121 82POPC P 8138 3.729 1.052 5.940 -0.0724 -0.0988 0.1449 82POPC O13 8139 3.618 1.012 5.854 -0.3403 0.1342 0.2110 82POPC O14 8140 3.779 0.957 6.042 0.3471 -0.7406 -0.4220 82POPC O12 8141 3.685 1.182 6.008 0.0972 -0.7728 -0.2494 82POPC O11 8142 3.849 1.100 5.857 0.0024 0.0453 0.0271 82POPC C1 8143 3.878 1.208 5.772 -0.0733 0.6891 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1.333 4.829 -0.6093 -1.7205 0.8942 82POPC H8S 8180 3.489 1.196 4.713 1.7340 -1.5116 -0.3913 82POPC C29 8181 3.556 1.382 4.633 0.0046 0.3401 0.0541 82POPC H91 8182 3.617 1.472 4.652 -0.1330 0.5398 -0.4412 82POPC C210 8183 3.495 1.368 4.512 1.4025 0.3446 0.6141 82POPC H101 8184 3.518 1.449 4.441 -0.1613 0.7067 0.4839 82POPC C211 8185 3.392 1.270 4.469 0.7689 0.1733 -0.0304 82POPC H11R 8186 3.369 1.190 4.542 0.3251 -1.3020 -1.7108 82POPC H11S 8187 3.417 1.215 4.376 0.3424 -2.6494 1.4332 82POPC C212 8188 3.257 1.331 4.434 -0.3966 0.5630 -0.2113 82POPC H12R 8189 3.195 1.249 4.391 0.6260 -0.0559 -0.5398 82POPC H12S 8190 3.251 1.425 4.374 -0.8233 1.7525 1.6106 82POPC C213 8191 3.165 1.374 4.553 0.4653 0.1672 -0.5473 82POPC H13R 8192 3.056 1.367 4.535 0.2752 -0.7474 0.7940 82POPC H13S 8193 3.177 1.483 4.573 0.4532 0.3857 -1.6733 82POPC C214 8194 3.191 1.296 4.686 0.2571 -1.0849 -0.3664 82POPC H14R 8195 3.295 1.329 4.709 0.1310 -0.5428 -0.5629 82POPC H14S 8196 3.184 1.185 4.675 -1.6460 -1.1970 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0.718 5.284 0.8648 0.3946 0.3316 82POPC H4Y 8215 4.374 0.787 5.219 1.2376 -0.6388 4.2568 82POPC C35 8216 4.208 0.796 5.085 0.2501 -0.3046 0.7435 82POPC H5X 8217 4.271 0.864 5.025 -0.7809 -0.9572 -1.1435 82POPC H5Y 8218 4.102 0.829 5.080 0.4143 0.0068 -1.3922 82POPC C36 8219 4.210 0.655 5.023 0.9278 -0.5353 -0.1113 82POPC H6X 8220 4.151 0.590 5.092 -2.2385 2.0162 -0.1678 82POPC H6Y 8221 4.316 0.623 5.020 1.2455 0.5837 -2.0042 82POPC C37 8222 4.157 0.649 4.875 0.3181 0.3230 0.3094 82POPC H7X 8223 4.169 0.542 4.845 -1.6146 -0.8260 3.1238 82POPC H7Y 8224 4.222 0.710 4.810 1.2614 -1.8326 -0.8988 82POPC C38 8225 4.006 0.668 4.847 -0.3142 -0.0859 0.3807 82POPC H8X 8226 3.984 0.765 4.898 0.1770 0.3630 -0.2500 82POPC H8Y 8227 3.930 0.600 4.891 1.0026 -1.2082 0.9722 82POPC C39 8228 3.979 0.684 4.698 -0.1171 -0.1108 0.6192 82POPC H9X 8229 4.053 0.758 4.661 0.4442 -1.3342 -0.8810 82POPC H9Y 8230 3.878 0.724 4.676 0.0631 -0.1401 -0.3153 82POPC C310 8231 4.009 0.556 4.604 -0.1252 0.3859 -0.6317 82POPC H10X 8232 3.957 0.466 4.644 -2.2113 0.8387 -2.1191 82POPC H10Y 8233 4.118 0.540 4.610 -0.1053 0.6494 -0.2281 82POPC C311 8234 3.956 0.569 4.461 1.1221 0.4509 -0.4115 82POPC H11X 8235 3.848 0.542 4.467 0.7398 1.2083 -2.8266 82POPC H11Y 8236 3.995 0.497 4.386 2.1195 2.1861 -1.6357 82POPC C312 8237 3.979 0.704 4.406 -0.1607 -0.1376 -0.0904 82POPC H12X 8238 4.084 0.739 4.403 -0.3618 0.5225 0.2945 82POPC H12Y 8239 3.926 0.787 4.457 0.0874 -0.2381 0.3382 82POPC C313 8240 3.921 0.699 4.256 0.2612 0.7144 0.3248 82POPC H13X 8241 3.890 0.804 4.236 -1.2941 0.0819 -0.7609 82POPC H13Y 8242 3.830 0.637 4.239 1.1565 0.2200 -3.6213 82POPC C314 8243 4.028 0.649 4.152 0.3304 0.1763 -0.4920 82POPC H14X 8244 4.057 0.551 4.194 0.0218 0.3149 0.0531 82POPC H14Y 8245 4.113 0.721 4.150 -0.6107 1.3587 -3.2043 82POPC C315 8246 3.972 0.641 4.014 0.3802 0.4001 0.8129 82POPC H15X 8247 3.954 0.749 3.994 -0.7660 0.2256 0.8045 82POPC H15Y 8248 3.874 0.589 4.009 1.4949 -1.7307 -0.6527 82POPC C316 8249 4.065 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5.507 3.917 4.954 -0.3023 0.4368 1.5395 86POPC C37 8758 5.702 3.894 5.063 0.3536 0.5425 -0.0244 86POPC H7X 8759 5.658 3.891 5.165 -3.0931 -0.8909 -1.3986 86POPC H7Y 8760 5.789 3.963 5.062 -0.8290 2.1302 1.1948 86POPC C38 8761 5.746 3.746 5.026 -0.1021 -0.0928 -0.5852 86POPC H8X 8762 5.791 3.742 4.925 3.3100 1.7522 0.7095 86POPC H8Y 8763 5.661 3.674 5.037 -1.0353 0.7423 -2.0143 86POPC C39 8764 5.855 3.687 5.113 -0.1202 -0.3521 0.0599 86POPC H9X 8765 5.817 3.675 5.217 -1.2644 -2.6427 -0.5603 86POPC H9Y 8766 5.950 3.745 5.113 0.0163 -0.5704 0.4401 86POPC C310 8767 5.882 3.539 5.081 -0.4960 -0.5733 -0.1472 86POPC H10X 8768 5.898 3.534 4.971 0.1386 1.2355 -0.1651 86POPC H10Y 8769 5.800 3.473 5.115 -1.1295 0.7542 1.0100 86POPC C311 8770 6.016 3.481 5.138 0.0543 1.0384 0.5912 86POPC H11X 8771 6.030 3.492 5.248 2.7415 2.1446 0.2124 86POPC H11Y 8772 6.105 3.538 5.102 0.6000 0.1254 0.4557 86POPC C312 8773 6.034 3.333 5.108 -0.1448 -0.8497 0.0668 86POPC H12X 8774 6.050 3.319 4.999 0.4532 -0.3349 0.0813 86POPC H12Y 8775 5.940 3.280 5.134 -1.3985 1.9176 1.6299 86POPC C313 8776 6.151 3.269 5.178 -0.5206 -0.0602 -0.4317 86POPC H13X 8777 6.116 3.258 5.283 3.1670 2.2918 1.2251 86POPC H13Y 8778 6.236 3.340 5.176 1.7740 -2.6045 -0.1858 86POPC C314 8779 6.191 3.141 5.107 -0.0101 0.6662 0.5119 86POPC H14X 8780 6.264 3.107 5.184 -1.1096 -0.1138 1.2369 86POPC H14Y 8781 6.246 3.150 5.011 -0.8421 -2.1164 -0.3072 86POPC C315 8782 6.096 3.017 5.084 0.4170 -0.0283 0.3224 86POPC H15X 8783 6.160 2.928 5.064 -1.7217 -1.8709 1.2142 86POPC H15Y 8784 6.044 3.052 4.992 0.3857 2.7131 1.2946 86POPC C316 8785 5.993 2.980 5.195 -0.3987 0.4973 -0.2734 86POPC H16X 8786 6.035 2.996 5.297 3.4038 0.4703 -1.6806 86POPC H16Y 8787 5.964 2.873 5.201 0.2855 0.3141 -0.1621 86POPC H16Z 8788 5.902 3.042 5.184 -0.1425 1.3058 1.7823 87POPC N 8789 0.731 6.395 4.941 -0.4561 -0.1318 0.3087 87POPC C12 8790 0.636 0.027 4.940 -0.5536 0.3206 -0.6388 87POPC H12A 8791 0.581 0.031 5.033 0.5461 0.1765 0.0333 87POPC H12B 8792 0.560 0.007 4.866 -1.2935 -2.7040 0.7935 87POPC C13 8793 0.831 6.411 5.060 0.5323 0.3417 0.7545 87POPC H13A 8794 0.921 6.354 5.041 0.3099 0.1729 0.1827 87POPC H13B 8795 0.859 0.026 5.069 0.4806 0.4031 0.2361 87POPC H13C 8796 0.782 6.373 5.149 -0.6312 -0.4017 -0.1682 87POPC C14 8797 0.657 6.265 4.951 -0.3376 -0.9950 -0.1052 87POPC H14A 8798 0.717 6.180 4.977 0.4751 -0.5230 -0.4211 87POPC H14B 8799 0.571 6.275 5.016 -0.4662 1.9035 -0.5658 87POPC H14C 8800 0.616 6.243 4.853 -2.7160 1.7915 0.1088 87POPC C15 8801 0.812 6.392 4.814 1.0656 0.0005 -0.1503 87POPC H15A 8802 0.899 6.455 4.830 1.6339 -0.6564 -0.5741 87POPC H15B 8803 0.760 6.419 4.723 -0.0697 1.6172 0.9313 87POPC H15C 8804 0.848 6.291 4.799 -0.9190 -0.9817 1.3229 87POPC C11 8805 0.701 0.167 4.929 0.1644 -0.0181 0.1926 87POPC H11A 8806 0.620 0.238 4.900 -0.6785 -1.9341 -2.5102 87POPC H11B 8807 0.777 0.162 4.849 -0.5286 -2.0734 -0.3961 87POPC P 8808 0.694 0.254 5.181 -0.1182 0.0196 0.2305 87POPC O13 8809 0.806 0.259 5.277 -0.1522 -0.0396 -0.3456 87POPC O14 8810 0.585 0.166 5.210 -0.5653 0.7468 0.0491 87POPC O12 8811 0.767 0.203 5.045 0.2776 0.0461 -0.4536 87POPC O11 8812 0.654 0.400 5.151 -0.5611 -0.5554 -0.0824 87POPC C1 8813 0.746 0.506 5.129 -0.0275 0.1759 -0.4891 87POPC HA 8814 0.780 0.505 5.023 0.6017 -0.0986 -0.2886 87POPC HB 8815 0.837 0.495 5.191 1.9276 0.6081 -3.1354 87POPC C2 8816 0.677 0.641 5.148 -0.3507 0.1970 0.4261 87POPC HS 8817 0.615 0.646 5.240 0.3898 -0.3963 0.9719 87POPC O21 8818 0.607 0.687 5.033 0.0717 -0.0219 0.2738 87POPC C21 8819 0.480 0.669 5.043 -0.4586 -0.3985 -0.5588 87POPC O22 8820 0.416 0.617 5.133 0.1310 0.4915 -0.2445 87POPC C22 8821 0.412 0.728 4.923 -0.2454 0.3657 -0.0651 87POPC H2R 8822 0.477 0.801 4.869 -2.2183 1.4106 -1.1084 87POPC H2S 8823 0.331 0.788 4.968 -0.3415 -0.2652 0.6264 87POPC C3 8824 0.783 0.753 5.183 -0.1647 -0.2634 0.3462 87POPC HX 8825 0.837 0.738 5.279 2.2997 -1.7391 -1.1754 87POPC HY 8826 0.722 0.845 5.200 -0.8678 -0.7854 0.6959 87POPC O31 8827 0.880 0.779 5.084 -0.4555 0.4259 -0.4521 87POPC C31 8828 0.952 0.891 5.097 0.5617 0.9436 -0.3884 87POPC O32 8829 0.916 0.984 5.168 -0.4557 0.1406 0.4465 87POPC C32 8830 1.061 0.893 4.995 1.0724 0.2995 0.3673 87POPC H2X 8831 1.051 0.991 4.943 -0.6077 0.0680 0.1921 87POPC H2Y 8832 1.032 0.814 4.922 -0.8138 -0.4079 1.7925 87POPC C23 8833 0.375 0.632 4.819 0.1983 1.0703 -0.2496 87POPC H3R 8834 0.284 0.596 4.872 1.7151 0.4005 2.0728 87POPC H3S 8835 0.443 0.547 4.800 -1.7954 -0.5969 -0.2733 87POPC C24 8836 0.323 0.702 4.689 -0.0793 0.0968 -0.1482 87POPC H4R 8837 0.415 0.743 4.643 -0.1332 -1.3197 -1.6038 87POPC H4S 8838 0.249 0.775 4.728 -1.0409 -0.2943 -1.2081 87POPC C25 8839 0.254 0.609 4.585 -0.6541 0.1403 0.7171 87POPC H5R 8840 0.214 0.671 4.502 1.4433 -0.7356 -1.0542 87POPC H5S 8841 0.169 0.560 4.637 -1.4403 0.0862 -0.5775 87POPC C26 8842 0.335 0.484 4.537 0.1119 -0.2215 -0.1199 87POPC H6R 8843 0.266 0.440 4.462 0.6763 0.0975 -0.8445 87POPC H6S 8844 0.353 0.404 4.612 -1.3691 1.4840 2.2040 87POPC C27 8845 0.474 0.512 4.478 0.4244 0.4229 0.3477 87POPC H7R 8846 0.539 0.551 4.559 -0.8885 -0.7784 2.0610 87POPC H7S 8847 0.452 0.591 4.404 -1.4287 -0.1887 0.1859 87POPC C28 8848 0.537 0.384 4.418 -0.3059 0.5755 0.7950 87POPC H8R 8849 0.629 0.425 4.370 0.1322 -0.0517 1.0840 87POPC H8S 8850 0.461 0.348 4.345 -0.4227 2.0441 0.1558 87POPC C29 8851 0.564 0.280 4.520 -0.2820 0.1293 -0.0939 87POPC H91 8852 0.478 0.212 4.524 -0.7238 0.7302 1.3062 87POPC C210 8853 0.672 0.242 4.592 -0.1284 -0.7134 0.5956 87POPC H101 8854 0.668 0.147 4.647 0.4919 -0.1410 1.6758 87POPC C211 8855 0.807 0.319 4.592 0.4936 0.9668 1.0090 87POPC H11R 8856 0.846 0.327 4.695 0.3699 0.3339 1.1100 87POPC H11S 8857 0.793 0.424 4.557 0.6097 0.8200 0.5056 87POPC C212 8858 0.920 0.252 4.510 0.6885 -0.6239 -0.0204 87POPC H12R 8859 0.999 0.327 4.485 -0.9319 0.7908 -1.1430 87POPC H12S 8860 0.880 0.215 4.413 -0.8899 0.4365 0.1776 87POPC C213 8861 0.984 0.150 4.602 0.9548 0.2032 -0.4361 87POPC H13R 8862 0.900 0.088 4.640 1.1136 1.2201 1.6825 87POPC H13S 8863 1.040 0.209 4.677 0.2713 1.0673 -0.5881 87POPC C214 8864 1.084 0.070 4.532 0.2438 -0.0335 -0.1741 87POPC H14R 8865 1.169 0.141 4.522 -0.1360 0.4779 0.1846 87POPC H14S 8866 1.055 0.038 4.430 0.9497 -2.5718 0.3491 87POPC C215 8867 1.138 6.440 4.618 0.3135 0.2059 0.1813 87POPC H15R 8868 1.065 6.390 4.685 -1.2597 0.1634 -1.4805 87POPC H15S 8869 1.214 6.487 4.684 -0.8288 1.7664 0.4710 87POPC C216 8870 1.204 6.323 4.540 1.0559 0.1261 0.0796 87POPC H16R 8871 1.124 6.273 4.482 -1.1067 -1.0656 3.7547 87POPC H16S 8872 1.229 6.235 4.603 -0.3548 0.6461 1.4307 87POPC C217 8873 1.322 6.365 4.452 -0.2611 -0.1773 0.4622 87POPC H17R 8874 1.401 6.399 4.522 -0.7547 0.8428 0.5380 87POPC H17S 8875 1.302 6.447 4.380 -1.8829 -0.5467 0.4444 87POPC C218 8876 1.373 6.251 4.370 0.8645 0.7461 -0.4002 87POPC H18R 8877 1.461 6.282 4.310 2.4688 -1.1419 0.8354 87POPC H18S 8878 1.292 6.218 4.301 -1.2183 1.6822 1.4745 87POPC H18T 8879 1.398 6.183 4.455 -2.1055 2.0162 1.6669 87POPC C33 8880 1.189 0.859 5.081 -0.0189 -0.3222 -0.5064 87POPC H3X 8881 1.162 0.759 5.121 -1.8435 0.4602 0.2876 87POPC H3Y 8882 1.210 0.935 5.159 2.2057 -0.8896 -0.4723 87POPC C34 8883 1.326 0.854 5.010 0.3753 -0.0942 -0.2325 87POPC H4X 8884 1.293 0.822 4.908 -1.4901 1.3279 -0.1277 87POPC H4Y 8885 1.393 0.780 5.060 0.0620 0.3845 0.9054 87POPC C35 8886 1.411 0.987 5.011 0.5860 -0.0538 0.1199 87POPC H5X 8887 1.414 1.034 5.111 0.5850 -1.3252 0.7340 87POPC H5Y 8888 1.353 1.067 4.961 -0.0857 -0.9303 -0.5294 87POPC C36 8889 1.539 0.984 4.934 -0.7174 -0.2348 0.5436 87POPC H6X 8890 1.603 0.906 4.980 0.4050 -0.4638 -1.2882 87POPC H6Y 8891 1.589 1.083 4.943 -0.5087 -0.3325 0.4544 87POPC C37 8892 1.527 0.961 4.782 -0.2517 -0.6946 -0.0183 87POPC H7X 8893 1.466 0.868 4.772 -0.9159 -0.3659 0.8360 87POPC H7Y 8894 1.627 0.948 4.735 0.7749 1.9536 1.2867 87POPC C38 8895 1.457 1.079 4.710 0.0266 -0.0386 -0.3933 87POPC H8X 8896 1.503 1.180 4.717 -1.3163 0.6397 -0.8849 87POPC H8Y 8897 1.360 1.093 4.762 0.3607 0.0190 0.2232 87POPC C39 8898 1.441 1.056 4.560 0.2535 0.2063 0.8740 87POPC H9X 8899 1.538 1.030 4.511 0.1523 -0.9903 1.2688 87POPC H9Y 8900 1.395 1.148 4.519 1.5346 0.0009 -1.1705 87POPC C310 8901 1.345 0.942 4.528 0.0258 0.0771 1.0335 87POPC H10X 8902 1.240 0.978 4.526 -0.8712 -2.2878 -1.1386 87POPC H10Y 8903 1.363 0.867 4.608 0.9357 -0.7716 0.0618 87POPC C311 8904 1.367 0.867 4.394 0.1792 -0.2721 -0.0250 87POPC H11X 8905 1.337 0.761 4.398 0.4589 -0.3240 0.9609 87POPC H11Y 8906 1.476 0.866 4.374 0.2153 0.0924 0.1379 87POPC C312 8907 1.314 0.931 4.264 0.4456 -0.3780 -0.1510 87POPC H12X 8908 1.381 1.019 4.253 -1.4782 1.1391 -0.0864 87POPC H12Y 8909 1.210 0.969 4.265 0.0940 -1.2026 2.7463 87POPC C313 8910 1.334 0.859 4.134 0.5069 -0.2898 -0.1284 87POPC H13X 8911 1.399 0.774 4.163 -0.3176 -1.5662 -1.8661 87POPC H13Y 8912 1.404 0.913 4.066 2.3266 -0.3007 1.6359 87POPC C314 8913 1.217 0.806 4.067 -0.2294 -0.6685 0.4037 87POPC H14X 8914 1.142 0.772 4.141 -0.6239 0.5423 0.5858 87POPC H14Y 8915 1.232 0.711 4.011 0.8304 -0.4182 0.2383 87POPC C315 8916 1.145 0.923 3.986 0.7946 -0.1181 0.2611 87POPC H15X 8917 1.226 0.974 3.930 0.5660 0.3511 0.3500 87POPC H15Y 8918 1.093 0.997 4.050 -0.8189 -0.5728 -0.4658 87POPC C316 8919 1.044 0.865 3.886 -0.4403 -0.3268 -0.1476 87POPC H16X 8920 0.960 0.823 3.945 0.0176 1.2714 1.7378 87POPC H16Y 8921 1.091 0.785 3.824 0.6608 1.7459 -2.1399 87POPC H16Z 8922 1.016 0.958 3.832 0.3963 -0.0117 -0.0570 88POPC N 8923 5.412 5.503 1.441 -0.4460 -1.1899 -0.3669 88POPC C12 8924 5.414 5.501 1.590 -0.8572 0.6803 0.0876 88POPC H12A 8925 5.372 5.409 1.629 1.5627 -0.8949 -0.8353 88POPC H12B 8926 5.361 5.582 1.638 1.3082 2.9786 -1.1931 88POPC C13 8927 5.271 5.516 1.400 -0.1707 -0.0553 0.3987 88POPC H13A 8928 5.237 5.618 1.412 -1.1596 -0.3767 0.4075 88POPC H13B 8929 5.251 5.481 1.300 -1.5029 2.3428 -0.2539 88POPC H13C 8930 5.204 5.450 1.452 -0.7771 -0.8202 -1.3037 88POPC C14 8931 5.489 5.623 1.392 -0.5873 0.4500 -0.2705 88POPC H14A 8932 5.487 5.637 1.285 -3.1054 0.5282 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2.000 0.1257 -0.6651 -0.5538 88POPC HS 8951 5.673 5.466 1.972 -1.1103 0.9368 -0.7580 88POPC O21 8952 5.742 5.603 2.126 0.4145 -0.1201 0.0112 88POPC C21 8953 5.613 5.632 2.157 -0.4419 -0.4285 -1.1917 88POPC O22 8954 5.512 5.579 2.115 -0.5420 -0.0535 -0.1121 88POPC C22 8955 5.630 5.742 2.265 -0.4685 0.3027 -0.6214 88POPC H2R 8956 5.643 5.839 2.213 1.4089 1.6633 2.1325 88POPC H2S 8957 5.711 5.720 2.337 -1.6467 1.7263 1.2405 88POPC C3 8958 5.886 5.443 2.007 -0.1166 0.1995 0.3118 88POPC HX 8959 5.973 5.511 2.022 0.3556 -0.0153 -1.2565 88POPC HY 8960 5.889 5.408 1.901 -0.0933 -0.5062 0.5469 88POPC O31 8961 5.887 5.352 2.116 0.5567 0.4158 0.5574 88POPC C31 8962 5.822 5.239 2.101 -0.1924 -0.9495 0.0423 88POPC O32 8963 5.780 5.188 1.999 0.1115 -0.4071 0.0365 88POPC C32 8964 5.812 5.186 2.247 0.1966 0.9341 0.4347 88POPC H2X 8965 5.911 5.143 2.276 0.6486 -0.3009 -2.5783 88POPC H2Y 8966 5.738 5.104 2.232 -0.7628 2.2336 -2.6809 88POPC C23 8967 5.509 5.767 2.359 0.0084 -0.1823 -0.1895 88POPC H3R 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90POPC H15X 9319 2.460 3.531 3.256 2.4512 0.8528 0.4719 90POPC H15Y 9320 2.305 3.583 3.343 0.0258 -1.0754 1.2396 90POPC C316 9321 2.476 3.564 3.457 -0.0030 -0.3795 -0.6264 90POPC H16X 9322 2.581 3.597 3.474 0.2942 -1.5160 -0.1927 90POPC H16Y 9323 2.467 3.458 3.487 -0.2108 0.6563 3.6804 90POPC H16Z 9324 2.414 3.616 3.533 1.4220 -1.5548 1.4285 91POPC N 9325 4.275 1.004 1.905 -0.1990 0.1837 0.6055 91POPC C12 9326 4.227 0.866 1.923 0.0970 -0.1670 -0.2642 91POPC H12A 9327 4.181 0.864 2.021 0.4266 0.0352 -0.1056 91POPC H12B 9328 4.305 0.792 1.917 -2.2406 -3.1832 2.3638 91POPC C13 9329 4.162 1.105 1.923 -0.0104 0.1131 0.2768 91POPC H13A 9330 4.123 1.108 2.024 -2.3951 -1.6677 -0.4988 91POPC H13B 9331 4.192 1.202 1.887 3.1582 -0.3524 1.2993 91POPC H13C 9332 4.081 1.070 1.861 2.1014 -3.9521 -0.5323 91POPC C14 9333 4.376 1.031 2.010 0.4461 -0.4872 -0.5295 91POPC H14A 9334 4.407 1.134 2.013 -0.9047 -0.0670 -0.4197 91POPC H14B 9335 4.327 1.008 2.103 -2.1147 1.4400 -1.2971 91POPC H14C 9336 4.466 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9354 3.793 0.970 2.095 -0.3614 0.1006 -0.3063 91POPC C21 9355 3.890 0.980 2.174 -0.4063 0.0419 -0.2241 91POPC O22 9356 3.960 1.077 2.201 -0.4578 0.1206 0.4129 91POPC C22 9357 3.908 0.837 2.241 0.7830 -0.6037 0.2563 91POPC H2R 9358 3.981 0.772 2.187 0.7898 0.4056 -0.9944 91POPC H2S 9359 3.807 0.791 2.244 -0.0198 1.0135 -0.5479 91POPC C3 9360 3.646 1.166 2.102 0.1581 -0.1789 0.4368 91POPC HX 9361 3.563 1.093 2.108 0.7244 -0.7545 1.6822 91POPC HY 9362 3.613 1.247 2.034 1.8091 0.4512 0.3344 91POPC O31 9363 3.683 1.221 2.233 -0.6740 -0.2773 -0.2006 91POPC C31 9364 3.737 1.341 2.218 0.3753 -0.4130 -0.3948 91POPC O32 9365 3.736 1.409 2.114 -0.3202 -0.2579 -0.3333 91POPC C32 9366 3.811 1.367 2.351 -0.7104 0.3589 -0.3156 91POPC H2X 9367 3.906 1.310 2.358 -0.4096 1.0520 2.8470 91POPC H2Y 9368 3.756 1.322 2.437 0.7789 2.2267 1.7213 91POPC C23 9369 3.964 0.845 2.380 -0.1227 0.5755 0.3240 91POPC H3R 9370 4.060 0.902 2.376 -0.6050 1.4421 0.6808 91POPC H3S 9371 3.983 0.746 2.426 -0.5166 0.5719 0.4795 91POPC C24 9372 3.869 0.917 2.472 0.4327 -0.0043 0.0809 91POPC H4R 9373 3.805 0.841 2.522 4.0652 -2.4636 1.3889 91POPC H4S 9374 3.798 0.973 2.407 1.3831 -0.3772 -1.3297 91POPC C25 9375 3.937 1.019 2.558 0.5265 0.1174 -0.0464 91POPC H5R 9376 3.976 1.095 2.487 -2.1283 1.7085 0.0812 91POPC H5S 9377 4.022 0.970 2.611 -0.6441 -0.9946 0.8364 91POPC C26 9378 3.840 1.099 2.650 0.0004 -0.0075 -0.1638 91POPC H6R 9379 3.827 1.031 2.736 2.5457 0.5852 0.7713 91POPC H6S 9380 3.741 1.121 2.603 0.6119 -0.0441 -1.5220 91POPC C27 9381 3.920 1.215 2.711 0.5094 0.8785 -0.6184 91POPC H7R 9382 3.938 1.296 2.637 0.8126 0.7989 -0.6300 91POPC H7S 9383 4.016 1.166 2.736 -0.8638 -1.0307 1.2017 91POPC C28 9384 3.840 1.272 2.828 -0.4743 0.7699 0.6413 91POPC H8R 9385 3.792 1.185 2.877 -2.7265 0.0519 -2.4806 91POPC H8S 9386 3.756 1.338 2.796 -0.8180 0.2471 0.4578 91POPC C29 9387 3.933 1.347 2.918 -0.7493 1.1367 -0.1264 91POPC H91 9388 4.041 1.344 2.895 -0.9544 -1.2811 -1.0807 91POPC C210 9389 3.892 1.397 3.033 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-0.1513 91POPC H11Y 9442 4.418 1.564 3.085 1.3434 0.2381 0.9483 91POPC C312 9443 4.377 1.658 3.280 -0.3248 0.7815 -0.7723 91POPC H12X 9444 4.306 1.576 3.303 0.2428 0.5348 0.1739 91POPC H12Y 9445 4.336 1.748 3.332 0.2712 -0.3697 1.8491 91POPC C313 9446 4.514 1.606 3.340 0.2780 -0.2950 0.5164 91POPC H13X 9447 4.581 1.694 3.332 -0.9923 0.5911 -1.0760 91POPC H13Y 9448 4.556 1.522 3.279 -0.8155 -2.2706 2.3456 91POPC C314 9449 4.489 1.560 3.483 -0.3289 0.3312 0.5219 91POPC H14X 9450 4.409 1.484 3.474 2.5832 -2.8068 -1.2858 91POPC H14Y 9451 4.454 1.636 3.556 -0.8755 0.3362 0.2570 91POPC C315 9452 4.604 1.477 3.540 -0.0933 0.3244 -0.3598 91POPC H15X 9453 4.629 1.383 3.486 0.6520 -0.0254 0.5559 91POPC H15Y 9454 4.594 1.434 3.642 0.8026 2.2652 0.5851 91POPC C316 9455 4.728 1.575 3.543 -0.0089 -0.7517 0.1101 91POPC H16X 9456 4.814 1.545 3.605 -1.4913 2.6940 4.3134 91POPC H16Y 9457 4.697 1.666 3.598 -1.2799 -2.3085 2.0922 91POPC H16Z 9458 4.757 1.611 3.442 -1.4824 -1.6511 -0.6740 92POPC N 9459 0.334 5.017 2.077 0.2302 0.2564 -0.0057 92POPC C12 9460 0.275 4.901 1.996 0.2174 0.2151 -0.2803 92POPC H12A 9461 0.316 4.818 2.052 1.5198 1.9225 1.4229 92POPC H12B 9462 0.312 4.917 1.896 -1.5492 0.1147 -0.9880 92POPC C13 9463 0.484 5.004 2.058 -0.8655 -0.0639 0.1530 92POPC H13A 9464 0.540 5.069 2.124 -0.4353 -1.4334 1.1837 92POPC H13B 9465 0.521 4.909 2.092 -0.0000 0.3070 0.2682 92POPC H13C 9466 0.515 5.011 1.955 0.6170 -2.4934 0.3570 92POPC C14 9467 0.290 5.148 2.024 -0.1120 0.2026 0.0627 92POPC H14A 9468 0.192 5.167 2.065 0.8328 0.4165 2.3694 92POPC H14B 9469 0.344 5.229 2.070 -2.1343 0.6939 1.6991 92POPC H14C 9470 0.290 5.153 1.916 -0.2913 0.6579 0.0809 92POPC C15 9471 0.305 4.997 2.221 -0.3579 -0.1196 0.1346 92POPC H15A 9472 0.201 5.014 2.246 -0.7188 1.7195 -2.2855 92POPC H15B 9473 0.350 5.081 2.273 -0.0543 0.4163 -0.9647 92POPC H15C 9474 0.345 4.910 2.271 -1.4068 -0.7627 -0.1075 92POPC C11 9475 0.117 4.884 1.999 -0.4596 -0.1142 0.8222 92POPC H11A 9476 0.093 4.795 1.937 -0.0854 0.6295 -0.4352 92POPC H11B 9477 0.063 4.965 1.945 1.6851 -1.1148 -3.2210 92POPC P 9478 0.083 4.720 2.200 0.2039 -0.4434 0.0659 92POPC O13 9479 0.198 4.653 2.142 0.0636 0.1092 -0.2042 92POPC O14 9480 6.443 4.644 2.181 0.5546 -0.0411 0.2445 92POPC O12 9481 0.065 4.862 2.127 0.1094 0.1735 -0.3824 92POPC O11 9482 0.105 4.764 2.343 -0.5976 -0.2157 0.3362 92POPC C1 9483 0.001 4.820 2.418 0.2242 -0.1598 0.1029 92POPC HA 9484 6.416 4.877 2.358 -0.2062 -2.3453 -1.5348 92POPC HB 9485 0.045 4.887 2.495 -0.1478 -0.7479 0.8390 92POPC C2 9486 6.397 4.725 2.502 -0.5932 0.9137 0.0049 92POPC HS 9487 6.329 4.678 2.428 -1.0080 -0.9958 1.5075 92POPC O21 9488 6.338 4.814 2.594 -0.1124 -0.4873 0.4889 92POPC C21 9489 6.211 4.795 2.613 -0.1728 0.6649 0.1219 92POPC O22 9490 6.136 4.706 2.568 -0.9953 -0.6008 -0.4687 92POPC C22 9491 6.157 4.900 2.708 -0.5129 0.2311 -0.0738 92POPC H2R 9492 6.153 4.991 2.645 1.2723 -0.4737 -1.2944 92POPC H2S 9493 6.229 4.903 2.792 0.9570 -1.8401 -1.1613 92POPC C3 9494 6.470 4.613 2.582 0.1348 0.1770 -0.6204 92POPC HX 9495 0.071 4.653 2.633 -0.3315 -0.2180 0.5439 92POPC HY 9496 0.019 4.537 2.510 0.1315 -1.4413 0.9928 92POPC O31 9497 6.384 4.555 2.686 -0.3093 0.0435 -0.7512 92POPC C31 9498 6.344 4.430 2.670 0.1038 -0.3537 0.5506 92POPC O32 9499 6.373 4.353 2.577 0.1542 0.6396 -0.1124 92POPC C32 9500 6.245 4.398 2.786 0.0338 0.1566 -0.3277 92POPC H2X 9501 6.179 4.315 2.751 -1.3682 0.3945 1.5652 92POPC H2Y 9502 6.177 4.485 2.799 -0.4696 -0.2196 -0.4148 92POPC C23 9503 6.014 4.865 2.754 -0.4731 0.9682 -0.0453 92POPC H3R 9504 6.025 4.778 2.822 -0.2490 -0.3163 -1.6580 92POPC H3S 9505 5.949 4.826 2.672 0.1490 1.5585 -0.8290 92POPC C24 9506 5.954 4.981 2.823 0.2827 -0.4070 -0.0972 92POPC H4R 9507 5.957 5.070 2.756 -1.2751 -0.4657 -0.2880 92POPC H4S 9508 6.015 5.001 2.913 1.6111 -0.9592 -0.8551 92POPC C25 9509 5.804 4.953 2.859 -0.2221 -0.5189 0.4850 92POPC H5R 9510 5.791 4.864 2.924 0.4286 -1.7995 -1.0680 92POPC H5S 9511 5.740 4.955 2.768 0.0259 -1.7083 0.2674 92POPC C26 9512 5.741 5.076 2.939 0.0050 -0.2597 -0.4896 92POPC H6R 9513 5.717 5.164 2.875 -3.8167 -1.3553 -0.8399 92POPC H6S 9514 5.815 5.112 3.013 -1.0336 0.3710 0.2687 92POPC C27 9515 5.611 5.038 3.014 0.2672 -0.2992 -0.0142 92POPC H7R 9516 5.640 4.964 3.091 -0.1900 0.0189 0.4642 92POPC H7S 9517 5.538 4.983 2.950 -2.8975 2.6949 0.7079 92POPC C28 9518 5.535 5.154 3.090 0.1308 -0.5169 -0.2646 92POPC H8R 9519 5.441 5.111 3.132 0.6229 -3.1204 -1.6416 92POPC H8S 9520 5.503 5.227 3.013 0.4714 0.1917 0.2548 92POPC C29 9521 5.621 5.202 3.211 -0.2176 -1.8874 0.7847 92POPC H91 9522 5.713 5.259 3.187 -0.6426 -1.4640 0.1370 92POPC C210 9523 5.601 5.164 3.340 0.2120 0.5196 0.3917 92POPC H101 9524 5.664 5.202 3.422 0.9993 -3.2913 1.7452 92POPC C211 9525 5.484 5.086 3.396 0.3499 -0.5667 -0.2022 92POPC H11R 9526 5.388 5.104 3.343 -0.6345 -0.7910 1.4096 92POPC H11S 9527 5.474 5.122 3.501 0.5704 -0.6287 -0.1599 92POPC C212 9528 5.496 4.929 3.381 -0.4473 -0.7189 0.2705 92POPC H12R 9529 5.560 4.910 3.292 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92POPC H18R 9547 5.558 4.264 3.239 -0.0450 0.9460 0.8283 92POPC H18S 9548 5.457 4.371 3.128 -1.0164 0.0715 0.4919 92POPC H18T 9549 5.378 4.226 3.206 -0.4718 -0.6093 -0.2750 92POPC C33 9550 6.308 4.364 2.926 0.0082 0.5400 -0.0433 92POPC H3X 9551 6.344 4.467 2.948 -1.1517 1.8746 -3.6453 92POPC H3Y 9552 6.389 4.288 2.928 0.4587 0.9750 -0.9440 92POPC C34 9553 6.194 4.331 3.018 0.4817 -0.5600 -0.1198 92POPC H4X 9554 6.131 4.253 2.971 -2.8243 2.0459 -0.4018 92POPC H4Y 9555 6.130 4.422 3.027 0.6290 -0.5811 1.3760 92POPC C35 9556 6.243 4.282 3.156 -0.1401 -0.4305 -0.2145 92POPC H5X 9557 6.334 4.339 3.184 -1.2069 1.5210 -0.5397 92POPC H5Y 9558 6.271 4.175 3.151 0.7220 -0.1822 -0.8657 92POPC C36 9559 6.137 4.274 3.264 -0.5000 0.1866 -0.2817 92POPC H6X 9560 6.070 4.188 3.242 0.4329 -0.6699 0.1758 92POPC H6Y 9561 6.090 4.375 3.271 -1.9104 -0.5353 1.4792 92POPC C37 9562 6.193 4.237 3.406 -0.6687 0.7017 0.0582 92POPC H7X 9563 6.272 4.313 3.425 -0.7780 1.2211 -1.4339 92POPC H7Y 9564 6.232 4.134 3.398 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H13Y 9582 5.872 4.574 3.976 0.8130 -0.5007 -0.7293 92POPC C314 9583 6.044 4.666 4.054 0.1378 -0.2138 0.3017 92POPC H14X 9584 6.031 4.772 4.024 -0.4451 0.0857 1.5210 92POPC H14Y 9585 6.153 4.643 4.056 -0.2470 -2.2217 0.1856 92POPC C315 9586 5.978 4.637 4.192 0.2518 -0.1039 0.0800 92POPC H15X 9587 5.869 4.661 4.189 0.0098 -1.1985 -0.0690 92POPC H15Y 9588 6.019 4.703 4.272 2.9219 0.6539 -1.7901 92POPC C316 9589 6.002 4.493 4.249 -0.6464 -0.2577 -0.1306 92POPC H16X 9590 6.109 4.480 4.226 -0.6269 1.4164 -1.1411 92POPC H16Y 9591 5.944 4.418 4.190 -0.4346 -1.1430 0.7583 92POPC H16Z 9592 5.979 4.487 4.357 0.7058 2.0453 0.3385 93POPC N 9593 0.541 5.606 1.659 -0.1989 -0.4241 -0.1878 93POPC C12 9594 0.439 5.593 1.768 0.3624 -0.4715 0.0786 93POPC H12A 9595 0.391 5.497 1.752 -1.3769 0.6669 -2.0999 93POPC H12B 9596 0.364 5.670 1.768 1.2727 0.4350 -0.3333 93POPC C13 9597 0.623 5.481 1.657 -0.1587 -0.2743 0.0749 93POPC H13A 9598 0.572 5.391 1.626 1.0073 -0.4952 -1.3641 93POPC H13B 9599 0.701 5.484 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9652 0.963 5.465 3.225 -0.4184 -0.1634 0.3658 93POPC H8R 9653 0.916 5.369 3.256 -0.8909 0.0565 0.3349 93POPC H8S 9654 0.892 5.541 3.189 -0.7791 -0.1626 1.0726 93POPC C29 9655 1.062 5.513 3.329 -0.2244 0.1405 -0.4203 93POPC H91 9656 1.127 5.593 3.291 -0.5658 0.4202 -0.4257 93POPC C210 9657 1.068 5.472 3.460 -0.3158 0.0726 0.4223 93POPC H101 9658 1.148 5.505 3.528 -1.0454 0.2921 1.1940 93POPC C211 9659 0.976 5.374 3.532 0.0934 -0.5820 0.2143 93POPC H11R 9660 0.876 5.360 3.486 -1.2818 2.7184 1.9125 93POPC H11S 9661 0.967 5.397 3.640 -1.2078 -3.1134 0.7106 93POPC C212 9662 1.040 5.235 3.535 -0.4416 -0.1433 -0.0976 93POPC H12R 9663 1.130 5.242 3.600 -2.5918 -1.4704 3.2384 93POPC H12S 9664 1.066 5.195 3.435 0.4203 0.7860 -0.2638 93POPC C213 9665 0.966 5.123 3.604 -0.5712 0.0570 -0.2947 93POPC H13R 9666 0.866 5.108 3.558 -0.7047 0.4852 -0.1434 93POPC H13S 9667 0.944 5.153 3.708 2.3635 -0.5568 0.5731 93POPC C214 9668 1.039 4.984 3.601 -0.5645 -0.5383 0.1231 93POPC H14R 9669 1.131 4.992 3.661 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0.8258 0.7143 3.0210 93POPC C310 9705 0.641 5.954 3.527 -1.0100 0.8099 -0.2363 93POPC H10X 9706 0.568 5.894 3.585 -0.6441 -1.9063 -2.3616 93POPC H10Y 9707 0.606 6.060 3.531 1.5665 1.7078 -0.0585 93POPC C311 9708 0.785 5.946 3.594 -0.1625 -0.0744 0.0930 93POPC H11X 9709 0.856 6.020 3.551 1.0520 0.7014 3.1018 93POPC H11Y 9710 0.825 5.845 3.572 -3.9820 -2.0622 1.3673 93POPC C312 9711 0.778 5.965 3.742 0.1302 0.3262 -0.3344 93POPC H12X 9712 0.714 5.882 3.779 0.1469 -0.5560 -2.1691 93POPC H12Y 9713 0.724 6.056 3.776 -1.4247 0.1753 -2.2344 93POPC C313 9714 0.914 5.958 3.814 0.7066 -0.4356 0.2580 93POPC H13X 9715 0.978 6.039 3.773 1.1781 -0.9256 0.0151 93POPC H13Y 9716 0.970 5.862 3.812 3.0335 0.8467 0.6289 93POPC C314 9717 0.905 5.993 3.966 0.2603 0.4349 -0.1643 93POPC H14X 9718 0.829 5.926 4.013 0.6011 -1.0699 -1.6835 93POPC H14Y 9719 0.866 6.097 3.969 1.7328 1.1034 -2.2431 93POPC C315 9720 1.031 6.012 4.045 -0.1083 -0.1557 -0.0387 93POPC H15X 9721 1.087 6.102 4.012 0.1645 -0.3981 -0.2417 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5.246 2.810 1.312 -0.3369 -0.5267 -0.5299 95POPC H12A 9863 5.142 2.816 1.283 -0.6321 1.8968 0.7429 95POPC H12B 9864 5.269 2.908 1.353 -4.4895 0.0765 0.8658 95POPC C13 9865 5.295 2.898 1.086 0.0974 -0.4537 0.3621 95POPC H13A 9866 5.357 2.886 0.999 -1.3898 0.9861 -0.9773 95POPC H13B 9867 5.193 2.888 1.051 0.6694 -0.7535 -1.2755 95POPC H13C 9868 5.299 3.000 1.120 -0.6111 -0.4489 0.4584 95POPC C14 9869 5.478 2.819 1.216 -0.2334 0.5294 -0.3482 95POPC H14A 9870 5.540 2.815 1.128 0.4224 1.7616 0.0382 95POPC H14B 9871 5.501 2.915 1.259 1.1956 -0.4630 1.1858 95POPC H14C 9872 5.515 2.743 1.284 -1.8116 -1.2508 -1.3523 95POPC C15 9873 5.308 2.657 1.132 0.3807 -0.0129 -0.2895 95POPC H15A 9874 5.202 2.646 1.115 0.3219 1.8862 -1.4677 95POPC H15B 9875 5.345 2.593 1.210 1.3804 1.4893 0.5335 95POPC H15C 9876 5.355 2.654 1.035 0.4255 3.0836 -0.4787 95POPC C11 9877 5.273 2.724 1.441 0.1513 -0.9309 0.4309 95POPC H11A 9878 5.258 2.620 1.405 0.9585 -1.4612 1.5799 95POPC H11B 9879 5.195 2.739 1.520 0.5040 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9950 5.419 2.762 3.367 1.5055 -0.1791 -0.0847 95POPC H18T 9951 5.573 2.668 3.376 -0.4359 1.0706 0.5470 95POPC C33 9952 4.924 2.487 2.173 -1.4254 0.0779 0.6021 95POPC H3X 9953 5.016 2.544 2.195 -0.9350 -1.5560 3.2514 95POPC H3Y 9954 4.943 2.392 2.119 0.3787 0.3260 0.7411 95POPC C34 9955 4.860 2.449 2.309 -0.6451 0.3339 -0.0604 95POPC H4X 9956 4.770 2.386 2.292 0.2390 -1.4475 1.5194 95POPC H4Y 9957 4.829 2.546 2.354 1.7134 1.2409 -0.2411 95POPC C35 9958 4.959 2.369 2.393 1.1078 -0.3354 -0.0557 95POPC H5X 9959 5.042 2.435 2.427 -0.7183 0.4614 3.2310 95POPC H5Y 9960 5.014 2.301 2.324 -2.5380 -2.9168 -0.7075 95POPC C36 9961 4.892 2.294 2.508 -0.5282 0.4640 -0.3265 95POPC H6X 9962 4.804 2.230 2.484 -0.7997 -0.1826 2.1304 95POPC H6Y 9963 4.854 2.375 2.574 -1.7869 0.2285 -0.7366 95POPC C37 9964 4.980 2.205 2.596 0.0834 0.3635 -0.5908 95POPC H7X 9965 5.080 2.248 2.616 0.2822 -0.1387 -0.5026 95POPC H7Y 9966 5.003 2.119 2.529 1.1367 0.2731 -0.1240 95POPC C38 9967 4.916 2.170 2.732 0.1725 -0.0109 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121POPC C2113375 2.795 2.446 2.316 -0.1875 -0.2477 0.0320 121POPC O2213376 2.711 2.420 2.228 0.1301 -0.6495 0.3281 121POPC C2213377 2.759 2.476 2.466 -0.6701 0.3598 -0.3377 121POPC H2R13378 2.770 2.583 2.493 3.6190 -0.6847 3.3141 121POPC H2S13379 2.840 2.441 2.534 -0.4328 1.9286 0.2090 121POPC C313380 3.097 2.389 2.131 -0.1944 -0.0700 -0.5244 121POPC HX13381 3.163 2.475 2.153 1.1560 -0.5883 -2.2847 121POPC HY13382 3.127 2.359 2.028 3.0965 0.6949 0.0937 121POPC O3113383 3.132 2.283 2.225 0.3515 -0.0998 -0.1632 121POPC C3113384 3.082 2.159 2.192 -0.1062 0.1148 0.7196 121POPC O3213385 3.016 2.140 2.090 0.1595 0.4150 0.1158 121POPC C3213386 3.109 2.065 2.306 0.0583 -0.0139 0.0407 121POPC H2X13387 3.217 2.037 2.299 -0.0884 -0.6102 0.1385 121POPC H2Y13388 3.062 1.969 2.274 1.1407 -0.6035 0.1364 121POPC C2313389 2.623 2.415 2.516 0.4293 -0.2018 0.0690 121POPC H3R13390 2.632 2.305 2.513 -1.5724 -0.3956 -2.5512 121POPC H3S13391 2.547 2.458 2.446 1.2548 1.4116 0.1009 121POPC C2413392 2.589 2.442 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H5Y13444 3.095 2.123 2.713 0.7149 0.9380 -2.3161 121POPC C3613445 3.013 1.936 2.791 -0.1749 -1.2301 0.1051 121POPC H6X13446 3.118 1.911 2.819 1.5739 3.6813 -1.0104 121POPC H6Y13447 2.952 1.854 2.748 -0.5882 -0.8299 -0.0858 121POPC C3713448 2.958 1.987 2.919 0.1431 0.2633 -0.1408 121POPC H7X13449 2.935 1.895 2.977 -0.8414 2.3997 3.1188 121POPC H7Y13450 2.856 2.030 2.909 0.4557 0.9654 -0.3434 121POPC C3813451 3.051 2.073 3.002 0.4948 -0.3285 0.1677 121POPC H8X13452 3.047 2.173 2.956 -0.5492 -1.4253 -2.2932 121POPC H8Y13453 3.154 2.030 2.997 -0.0242 -2.3510 3.5738 121POPC C3913454 3.020 2.080 3.150 -0.4989 -0.3594 0.2679 121POPC H9X13455 3.012 1.971 3.173 -1.2578 -0.2672 0.5035 121POPC H9Y13456 2.925 2.134 3.174 0.8698 2.7062 -0.7878 121POPC C31013457 3.126 2.145 3.234 0.0082 0.0462 0.3987 121POPC H10X13458 3.124 2.256 3.221 2.9571 0.1487 0.2431 121POPC H10Y13459 3.230 2.114 3.212 0.2238 0.3275 0.9995 121POPC C31113460 3.102 2.115 3.385 0.4245 0.1601 0.5110 121POPC H11X13461 3.097 2.006 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122POPC H2S13513 4.189 1.346 2.623 -1.2859 -0.7993 -1.1890 122POPC C313514 4.370 1.601 2.285 0.4141 0.5844 -0.4724 122POPC HX13515 4.283 1.665 2.313 -1.1697 -0.7719 -2.0255 122POPC HY13516 4.409 1.645 2.191 3.0351 -1.0577 -0.2780 122POPC O3113517 4.474 1.601 2.377 -0.8171 0.6559 -0.3396 122POPC C3113518 4.594 1.540 2.335 0.3807 -0.4240 -0.4598 122POPC O3213519 4.614 1.494 2.225 -0.1585 -0.5360 0.6851 122POPC C3213520 4.697 1.561 2.444 0.6553 0.3494 -0.4281 122POPC H2X13521 4.757 1.650 2.417 -0.5741 1.2254 -0.3646 122POPC H2Y13522 4.766 1.475 2.430 -0.1467 -0.0322 -2.1751 122POPC C2313523 4.305 1.144 2.650 0.0731 -0.2715 0.7523 122POPC H3R13524 4.371 1.100 2.573 0.4539 -1.0426 1.5070 122POPC H3S13525 4.230 1.066 2.677 0.0539 -1.9129 -3.3369 122POPC C2413526 4.384 1.196 2.772 0.1158 0.1526 -0.0550 122POPC H4R13527 4.466 1.262 2.737 -0.8474 0.8256 -1.0993 122POPC H4S13528 4.431 1.106 2.817 0.1841 1.6635 3.2602 122POPC C2513529 4.295 1.260 2.882 0.0761 0.4607 -0.1570 122POPC H5R13530 4.206 1.193 2.891 -1.1703 2.2307 1.6426 122POPC H5S13531 4.245 1.352 2.845 -1.8564 0.3273 1.9001 122POPC C2613532 4.358 1.287 3.018 -0.1854 0.1683 0.1381 122POPC H6R13533 4.286 1.329 3.091 -1.2642 -1.9330 0.3554 122POPC H6S13534 4.450 1.348 3.007 0.3906 -0.2836 2.0412 122POPC C2713535 4.409 1.171 3.105 -0.3774 -0.2316 0.0886 122POPC H7R13536 4.471 1.098 3.048 -1.7046 0.3992 -2.2633 122POPC H7S13537 4.317 1.122 3.144 0.2339 -0.5092 1.2440 122POPC C2813538 4.492 1.222 3.221 -0.2075 -0.3864 0.1112 122POPC H8R13539 4.445 1.314 3.261 0.8554 -0.0805 0.6834 122POPC H8S13540 4.590 1.251 3.178 0.2633 -1.0544 0.6976 122POPC C2913541 4.514 1.126 3.328 -0.0342 -0.1563 -0.2735 122POPC H9113542 4.429 1.064 3.361 1.5882 -2.2260 0.2752 122POPC C21013543 4.636 1.105 3.396 0.5167 -0.0346 0.6542 122POPC H10113544 4.626 1.021 3.466 -0.3942 0.7624 1.5081 122POPC C21113545 4.771 1.168 3.363 -0.6184 -0.5045 -0.8385 122POPC H11R13546 4.759 1.266 3.312 3.0601 -0.1287 -1.2572 122POPC H11S13547 4.840 1.104 3.303 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127POPC H13Y14272 0.585 1.262 3.647 -0.4094 0.3692 -0.0748 127POPC C31414273 0.396 1.208 3.737 0.1032 -0.6453 -0.1158 127POPC H14X14274 0.290 1.195 3.703 0.9365 -1.9696 -2.4935 127POPC H14Y14275 0.407 1.300 3.798 2.0456 -2.1638 1.9990 127POPC C31514276 0.434 1.095 3.836 0.5963 0.0143 -0.0889 127POPC H15X14277 0.511 1.130 3.909 1.1185 -0.4936 -0.3856 127POPC H15Y14278 0.500 1.029 3.776 2.2718 0.4103 1.2360 127POPC C31614279 0.311 1.034 3.904 -0.3051 -0.3597 -0.1257 127POPC H16X14280 0.340 0.950 3.970 -0.7902 0.0783 0.6562 127POPC H16Y14281 0.229 0.996 3.839 -0.9794 0.7679 0.0535 127POPC H16Z14282 0.252 1.112 3.957 1.3080 0.8661 -0.0475 128POPC N14283 2.366 5.603 1.456 0.3068 0.4957 0.2597 128POPC C1214284 2.470 5.699 1.502 0.0935 0.3648 -0.0859 128POPC H12A14285 2.462 5.784 1.435 -1.4434 -0.5644 -1.1419 128POPC H12B14286 2.565 5.649 1.487 -0.9834 -1.6482 -0.5067 128POPC C1314287 2.231 5.663 1.466 -0.7679 0.3701 -0.2404 128POPC H13A14288 2.152 5.589 1.454 -0.6898 0.1576 0.4845 128POPC H13B14289 2.233 5.714 1.561 0.9965 1.2142 -0.7050 128POPC H13C14290 2.208 5.746 1.401 0.1858 2.0264 1.4507 128POPC C1414291 2.390 5.576 1.311 -0.2329 0.6901 0.9417 128POPC H14A14292 2.313 5.514 1.269 2.0046 0.3498 -3.3090 128POPC H14B14293 2.380 5.673 1.263 -0.4594 0.6425 0.8926 128POPC H14C14294 2.487 5.535 1.284 -0.0184 1.8757 -0.2385 128POPC C1514295 2.377 5.472 1.524 -0.5803 0.1097 -0.1231 128POPC H15A14296 2.476 5.438 1.498 -0.4008 0.6067 -0.1081 128POPC H15B14297 2.310 5.395 1.491 1.2501 -1.9026 0.6336 128POPC H15C14298 2.365 5.484 1.631 -2.0939 -0.8684 -0.1592 128POPC C1114299 2.457 5.752 1.651 -0.7155 -0.2684 -0.7988 128POPC H11A14300 2.554 5.798 1.681 -0.4131 -0.6188 -1.2240 128POPC H11B14301 2.452 5.671 1.727 -1.4944 0.0362 -0.5125 128POPC P14302 2.335 5.980 1.595 0.3906 0.5116 0.4199 128POPC O1314303 2.195 5.987 1.544 -0.3589 -0.2923 -0.0184 128POPC O1414304 2.440 5.986 1.486 0.6802 0.1827 -0.0864 128POPC O1214305 2.354 5.845 1.677 0.7521 -0.2790 0.5250 128POPC O1114306 2.359 6.093 1.701 0.5881 0.3571 0.4536 128POPC C114307 2.491 6.098 1.767 -0.2112 0.5899 -0.8068 128POPC HA14308 2.563 6.156 1.706 2.2719 -2.1589 -0.7232 128POPC HB14309 2.531 5.995 1.777 1.6971 0.8407 -4.2772 128POPC C214310 2.483 6.159 1.906 0.0935 0.5921 0.0635 128POPC HS14311 2.585 6.156 1.950 -0.1151 -0.5095 0.5248 128POPC O2114312 2.390 6.084 1.994 0.5057 -0.1918 -0.6829 128POPC C2114313 2.433 5.973 2.037 0.1170 -0.2138 0.5476 128POPC O2214314 2.549 5.930 2.039 -0.2490 0.2803 -0.2981 128POPC C2214315 2.314 5.899 2.089 0.3048 0.2904 0.6574 128POPC H2R14316 2.347 5.793 2.098 0.6805 -0.0169 -3.0384 128POPC H2S14317 2.231 5.892 2.015 0.9146 -0.6389 0.0393 128POPC C314318 2.439 6.306 1.908 0.2119 -0.7338 -0.3164 128POPC HX14319 2.334 6.309 1.873 -0.5048 0.6829 1.7382 128POPC HY14320 2.499 6.368 1.837 0.2192 -0.8511 -0.4128 128POPC O3114321 2.452 6.374 2.040 -0.1398 -0.0960 0.2060 128POPC C3114322 2.355 6.446 2.086 0.1417 -0.1123 -0.0208 128POPC O3214323 2.254 6.480 2.021 0.1171 -0.7917 0.4310 128POPC C3214324 2.376 6.481 2.231 -0.2979 -0.3710 -0.1146 128POPC H2X14325 2.473 6.443 2.271 1.0973 3.1837 0.2661 128POPC H2Y14326 2.292 6.445 2.293 -0.3096 1.3730 0.9558 128POPC C2314327 2.278 5.929 2.234 0.6034 0.5650 0.6651 128POPC H3R14328 2.179 5.888 2.265 1.8412 -2.8637 0.5562 128POPC H3S14329 2.273 6.037 2.256 0.6461 0.3260 1.9166 128POPC C2414330 2.380 5.869 2.329 -0.1393 -1.3295 -0.3332 128POPC H4R14331 2.479 5.912 2.303 -1.2614 1.1772 -0.7892 128POPC H4S14332 2.383 5.759 2.318 1.4696 -1.3106 -0.3149 128POPC C2514333 2.357 5.891 2.479 0.1152 0.3000 -0.2769 128POPC H5R14334 2.251 5.863 2.501 0.1047 0.0975 -0.5828 128POPC H5S14335 2.369 6.000 2.496 -0.9004 0.0612 2.4983 128POPC C2614336 2.446 5.810 2.576 0.0857 -0.2619 -0.3123 128POPC H6R14337 2.543 5.781 2.530 0.1428 -0.2571 -0.1939 128POPC H6S14338 2.392 5.718 2.608 0.3496 -0.2243 0.2570 128POPC C2714339 2.481 5.905 2.692 0.1739 -0.2228 -0.0755 128POPC H7R14340 2.390 5.951 2.736 0.6198 -0.6519 1.3408 128POPC H7S14341 2.541 5.986 2.646 2.9909 -1.5863 0.9292 128POPC C2814342 2.575 5.824 2.780 -0.1531 0.5580 -0.4655 128POPC H8R14343 2.622 5.901 2.844 1.8330 0.0846 -1.2843 128POPC H8S14344 2.665 5.781 2.731 1.5786 2.6315 0.7624 128POPC C2914345 2.505 5.724 2.882 -1.0030 0.3034 0.9356 128POPC H9114346 2.418 5.777 2.923 -1.5048 2.2979 -2.3652 128POPC C21014347 2.539 5.600 2.921 0.7376 -0.4697 -0.0053 128POPC H10114348 2.474 5.549 2.993 2.5110 -0.8124 1.4424 128POPC C21114349 2.648 5.512 2.885 0.1883 -0.4605 -0.3518 128POPC H11R14350 2.674 5.468 2.984 0.2764 -0.0984 -0.2125 128POPC H11S14351 2.736 5.569 2.849 0.5836 -1.0128 -0.2780 128POPC C21214352 2.613 5.400 2.790 0.3592 -0.0619 0.4934 128POPC H12R14353 2.586 5.443 2.691 1.0004 -0.0268 0.3309 128POPC H12S14354 2.527 5.343 2.831 -0.2690 1.8601 1.9737 128POPC C21314355 2.732 5.299 2.784 -0.9062 -0.5878 0.7697 128POPC H13R14356 2.774 5.277 2.884 -3.9942 -0.9121 2.1129 128POPC H13S14357 2.814 5.354 2.734 -2.7220 2.2677 0.7455 128POPC C21414358 2.705 5.166 2.712 -0.0649 -0.0569 0.4746 128POPC H14R14359 2.686 5.182 2.604 0.9861 0.7058 0.3803 128POPC H14S14360 2.614 5.122 2.757 0.8195 -0.3341 2.0791 128POPC C21514361 2.819 5.073 2.745 -0.6264 0.0354 0.8873 128POPC H15R14362 2.806 5.028 2.846 1.6033 -1.2193 0.6718 128POPC H15S14363 2.914 5.131 2.749 -0.0057 -0.8120 -0.8772 128POPC C21614364 2.825 4.955 2.650 -0.4492 0.4961 0.4444 128POPC H16R14365 2.824 4.987 2.544 0.2280 2.4378 0.9846 128POPC H16S14366 2.725 4.907 2.650 -1.3758 2.1407 -2.5092 128POPC C21714367 2.919 4.838 2.691 0.4923 -0.0459 0.1115 128POPC H17R14368 3.014 4.882 2.729 0.7901 -0.2169 -0.4225 128POPC H17S14369 2.926 4.774 2.600 -1.5754 -0.1742 0.0008 128POPC C21814370 2.867 4.749 2.804 -0.6350 -1.0618 0.2502 128POPC H18R14371 2.940 4.667 2.819 -0.7576 -1.2535 -0.1828 128POPC H18S14372 2.769 4.702 2.781 -0.4885 -1.4741 0.4691 128POPC H18T14373 2.851 4.815 2.892 0.0220 0.3534 -0.6578 128POPC C3314374 2.385 0.150 2.244 -0.3754 -1.3113 -0.7982 128POPC H3X14375 2.325 0.197 2.163 -0.7537 1.4081 0.9082 128POPC H3Y14376 2.491 0.185 2.236 -0.7559 -0.0326 -0.4746 128POPC C3414377 2.313 0.200 2.367 0.1746 0.5029 -0.4655 128POPC H4X14378 2.206 0.183 2.344 0.0620 0.4826 0.0521 128POPC H4Y14379 2.334 0.309 2.372 -2.4583 1.0702 -0.0906 128POPC C3514380 2.363 0.137 2.505 0.1460 -0.9470 -0.1428 128POPC H5X14381 2.468 0.170 2.517 -0.5355 1.3527 0.1261 128POPC H5Y14382 2.351 0.027 2.516 -1.5231 -0.6507 1.6641 128POPC C3614383 2.287 0.189 2.634 0.0927 0.4557 -0.1407 128POPC H6X14384 2.190 0.136 2.629 -0.4873 1.6179 -2.3064 128POPC H6Y14385 2.259 0.297 2.631 -1.0419 0.2071 0.8537 128POPC C3714386 2.348 0.152 2.776 0.3904 -1.2263 -0.4930 128POPC H7X14387 2.442 0.202 2.808 0.0858 -0.8188 -0.2198 128POPC H7Y14388 2.364 0.043 2.781 0.5569 -1.1682 0.4389 128POPC C3814389 2.237 0.192 2.883 0.2694 0.4971 0.1591 128POPC H8X14390 2.152 0.125 2.862 0.8187 -0.8542 1.9502 128POPC H8Y14391 2.218 0.301 2.883 -2.8622 0.0532 1.5102 128POPC C3914392 2.299 0.162 3.025 0.1599 -0.5412 -0.2949 128POPC H9X14393 2.373 0.244 3.038 -1.2895 0.5909 1.2228 128POPC H9Y14394 2.350 0.064 3.036 0.4555 -0.6408 -2.1572 128POPC C31014395 2.193 0.174 3.135 -0.3166 -0.3984 0.5681 128POPC H10X14396 2.104 0.122 3.093 0.0532 -0.4111 -0.2121 128POPC H10Y14397 2.172 0.282 3.153 0.0459 -0.2732 0.2510 128POPC C31114398 2.237 0.091 3.259 0.0785 0.2143 0.4545 128POPC H11X14399 2.335 0.126 3.297 0.1190 0.1228 0.4356 128POPC H11Y14400 2.248 6.476 3.219 1.0373 0.2017 0.7334 128POPC C31214401 2.141 0.102 3.378 0.3147 0.2089 -0.5666 128POPC H12X14402 2.034 0.081 3.357 -0.0531 -0.8218 1.9508 128POPC H12Y14403 2.139 0.209 3.408 -0.4013 0.1420 -0.3663 128POPC C31314404 2.176 0.003 3.489 0.3026 -0.6985 -0.3176 128POPC H13X14405 2.270 0.029 3.543 0.5950 -1.1347 -0.6019 128POPC H13Y14406 2.211 6.403 3.432 4.7272 0.6549 -0.1179 128POPC C31414407 2.061 6.464 3.588 0.3030 1.3930 -0.2291 128POPC H14X14408 1.977 6.409 3.541 1.8302 -1.4020 0.1011 128POPC H14Y14409 2.023 0.064 3.642 1.3896 1.0683 1.1247 128POPC C31514410 2.096 6.371 3.713 -0.5348 0.0615 0.3705 128POPC H15X14411 1.999 6.339 3.755 -0.8951 -1.5071 -1.5155 128POPC H15Y14412 2.155 6.430 3.786 -2.8154 0.2715 2.1544 128POPC C31614413 2.167 6.238 3.671 -0.0307 0.4034 0.4368 128POPC H16X14414 2.112 6.199 3.583 2.3352 0.6578 -1.2585 128POPC H16Y14415 2.149 6.163 3.751 -0.1417 1.3447 1.3087 128POPC H16Z14416 2.274 6.259 3.650 -0.3420 2.7254 0.8813 129POPC N14417 2.986 5.440 1.092 0.0121 0.2544 -0.4909 129POPC C1214418 3.058 5.385 1.216 0.0644 0.2920 0.1097 129POPC H12A14419 3.154 5.435 1.215 -0.1934 0.8328 -1.6911 129POPC H12B14420 3.064 5.281 1.190 0.8809 0.7889 -1.8918 129POPC C1314421 3.069 5.438 0.970 0.2438 -0.6991 0.1540 129POPC H13A14422 3.020 5.475 0.881 2.1567 -1.2610 -1.2186 129POPC H13B14423 3.160 5.497 0.970 -0.0327 -0.1677 2.7384 129POPC H13C14424 3.095 5.336 0.945 -0.7630 -1.1154 0.7412 129POPC C1414425 2.859 5.362 1.069 -0.1809 -0.2056 -0.4964 129POPC H14A14426 2.805 5.355 1.162 1.4179 -1.6875 0.3786 129POPC H14B14427 2.795 5.418 1.002 -0.5058 -0.0407 -0.0561 129POPC H14C14428 2.872 5.262 1.030 0.5092 -1.3160 2.3299 129POPC C1514429 2.936 5.581 1.117 0.0690 -0.0694 0.2015 129POPC H15A14430 3.012 5.632 1.175 0.8821 -0.9335 -0.0823 129POPC H15B14431 2.845 5.579 1.175 0.8667 0.0913 1.4864 129POPC H15C14432 2.920 5.634 1.024 0.7997 -2.9617 -1.7103 129POPC C1114433 3.006 5.403 1.363 0.0343 0.0671 -0.6091 129POPC H11A14434 3.002 5.514 1.367 1.3004 0.3085 -3.4759 129POPC H11B14435 3.072 5.360 1.441 0.4410 -1.0485 -1.5524 129POPC P14436 2.749 5.440 1.412 0.0518 0.1851 -0.0008 129POPC O1314437 2.627 5.367 1.383 -0.4130 0.0948 -0.1697 129POPC O1414438 2.759 5.569 1.347 0.3949 -0.9172 0.7773 129POPC O1214439 2.872 5.346 1.381 0.1392 -0.0669 -0.2973 129POPC O1114440 2.754 5.462 1.569 1.0395 -0.4078 -0.7585 129POPC C114441 2.813 5.369 1.657 0.1640 -0.0560 -0.7994 129POPC HA14442 2.889 5.419 1.721 -1.6531 0.2093 1.2835 129POPC HB14443 2.855 5.276 1.612 -0.0929 -1.1131 1.0278 129POPC C214444 2.711 5.312 1.755 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129POPC H3R14462 2.511 5.608 2.192 -0.0910 -2.3820 2.9658 129POPC H3S14463 2.667 5.553 2.144 0.3246 -2.9638 -1.6680 129POPC C2414464 2.537 5.393 2.217 0.4084 0.2491 -0.1620 129POPC H4R14465 2.613 5.315 2.196 0.1292 -0.1174 0.1592 129POPC H4S14466 2.433 5.358 2.200 1.3666 -1.6974 -2.5889 129POPC C2514467 2.537 5.431 2.368 0.1934 0.5254 -0.2423 129POPC H5R14468 2.479 5.523 2.387 1.0110 0.9382 0.3264 129POPC H5S14469 2.643 5.440 2.401 0.1948 0.2503 -0.1643 129POPC C2614470 2.469 5.321 2.450 0.1773 0.0766 0.7202 129POPC H6R14471 2.538 5.300 2.534 2.3684 0.0498 -0.9824 129POPC H6S14472 2.473 5.226 2.393 -2.4830 -0.0746 0.6850 129POPC C2714473 2.324 5.328 2.494 0.1884 -0.3253 -0.1215 129POPC H7R14474 2.269 5.343 2.398 0.3099 1.4204 0.0526 129POPC H7S14475 2.313 5.416 2.562 2.8457 -0.9015 1.1522 129POPC C2814476 2.268 5.198 2.562 0.8432 0.3899 0.2457 129POPC H8R14477 2.344 5.174 2.640 -0.4598 2.2574 2.2014 129POPC H8S14478 2.275 5.118 2.485 0.5941 2.5914 -2.1843 129POPC C2914479 2.128 5.217 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130POPC C31214669 0.515 0.269 3.142 1.5145 0.2034 -0.5013 130POPC H12X14670 0.573 0.213 3.217 0.3763 -2.4192 -1.4723 130POPC H12Y14671 0.510 0.195 3.060 -0.5719 -0.7164 0.3916 130POPC C31314672 0.379 0.313 3.210 0.0516 0.4445 -0.0685 130POPC H13X14673 0.320 0.339 3.120 1.7214 -0.1598 -1.3986 130POPC H13Y14674 0.394 0.408 3.266 -0.5294 0.7380 -0.4016 130POPC C31414675 0.322 0.207 3.300 0.5999 0.1298 -0.0628 130POPC H14X14676 0.396 0.179 3.378 -2.0486 -0.7253 2.3369 130POPC H14Y14677 0.295 0.111 3.251 -0.3590 0.1027 0.5045 130POPC C31514678 0.198 0.253 3.377 0.0982 -0.6189 -0.2959 130POPC H15X14679 0.140 0.306 3.299 1.6175 -1.1007 -1.8317 130POPC H15Y14680 0.228 0.327 3.455 0.5149 -1.1796 0.0848 130POPC C31614681 0.110 0.145 3.435 0.0392 0.6946 0.1553 130POPC H16X14682 0.161 0.089 3.516 -1.5913 0.0280 0.7642 130POPC H16Y14683 0.077 0.071 3.360 0.4685 0.6305 0.0264 130POPC H16Z14684 0.018 0.195 3.472 -0.2059 1.6693 -1.6399 131POPC N14685 6.464 3.485 2.409 -0.0478 -0.0195 -0.4683 131POPC 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132POPC O3214859 4.830 3.100 1.938 0.0258 -0.2247 -0.0183 132POPC C3214860 4.819 3.179 2.173 -0.4808 0.2494 0.3630 132POPC H2X14861 4.746 3.154 2.253 -2.3781 1.5841 -0.8493 132POPC H2Y14862 4.834 3.289 2.173 0.3476 0.3235 4.9532 132POPC C2314863 4.460 2.783 2.322 0.1487 -1.3958 -0.2205 132POPC H3R14864 4.410 2.878 2.297 1.1427 -0.6967 0.3675 132POPC H3S14865 4.564 2.813 2.348 -0.0633 -1.2193 0.4431 132POPC C2414866 4.389 2.714 2.443 -0.2903 -1.2019 0.8925 132POPC H4R14867 4.280 2.700 2.428 -0.6263 2.1825 -0.9626 132POPC H4S14868 4.401 2.783 2.529 0.0718 0.7466 -0.6330 132POPC C2514869 4.460 2.586 2.475 -0.2404 0.8098 0.2653 132POPC H5R14870 4.569 2.607 2.471 -0.2793 0.9849 0.0398 132POPC H5S14871 4.449 2.517 2.389 2.3816 0.6586 -0.0334 132POPC C2614872 4.417 2.518 2.604 0.1195 0.3210 0.1438 132POPC H6R14873 4.331 2.453 2.578 0.7336 -0.8246 0.8945 132POPC H6S14874 4.368 2.603 2.656 0.7205 -0.4650 2.1182 132POPC C2714875 4.527 2.447 2.680 0.2374 0.2546 0.9101 132POPC H7R14876 4.621 2.467 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142POPC C3516256 4.506 5.570 2.808 0.3470 -0.1302 -0.4377 142POPC H5X16257 4.566 5.652 2.851 -0.4790 -0.2820 1.0649 142POPC H5Y16258 4.582 5.492 2.786 -0.0765 -0.1294 -2.0632 142POPC C3616259 4.407 5.505 2.899 0.0636 -0.2745 0.0466 142POPC H6X16260 4.356 5.422 2.845 0.8895 -1.0017 0.3709 142POPC H6Y16261 4.323 5.571 2.930 -4.0801 -3.4487 -3.1802 142POPC C3716262 4.465 5.464 3.036 -0.4723 -0.2726 -1.2501 142POPC H7X16263 4.545 5.387 3.033 -2.4571 -2.5533 0.7766 142POPC H7Y16264 4.379 5.415 3.085 -0.8686 1.6344 0.0940 142POPC C3816265 4.515 5.583 3.123 0.5477 0.3551 0.0026 142POPC H8X16266 4.430 5.653 3.137 -1.0018 -1.8922 2.7002 142POPC H8Y16267 4.602 5.630 3.072 0.2880 1.2420 0.3652 142POPC C3916268 4.570 5.541 3.258 -0.3429 -0.3418 0.2389 142POPC H9X16269 4.645 5.461 3.239 -0.9557 -0.8634 0.0076 142POPC H9Y16270 4.492 5.492 3.320 0.9606 -1.4619 1.0611 142POPC C31016271 4.648 5.655 3.324 0.3891 -0.8291 0.1383 142POPC H10X16272 4.567 5.723 3.356 1.8993 1.0481 0.1264 142POPC H10Y16273 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1.851 3.788 -1.0914 -0.8091 -0.5192 150POPC H15Y17360 0.761 1.788 3.721 -1.7914 -1.1529 -1.2862 150POPC C31617361 0.737 1.765 3.940 -0.2563 -0.3400 0.0603 150POPC H16X17362 0.816 1.687 3.938 0.4241 0.3573 -1.2435 150POPC H16Y17363 0.658 1.743 4.015 -0.5493 1.2299 0.2389 150POPC H16Z17364 0.792 1.857 3.968 -1.3232 0.1888 0.4696 151POPC N17365 1.281 5.619 2.046 -0.1614 0.4352 0.2900 151POPC C1217366 1.314 5.557 1.911 -0.1643 0.2349 0.1156 151POPC H12A17367 1.419 5.535 1.904 -0.8472 -3.8132 -0.0487 151POPC H12B17368 1.286 5.632 1.839 -0.2652 2.9354 2.7829 151POPC C1317369 1.301 5.524 2.159 -0.2661 0.2832 0.4984 151POPC H13A17370 1.234 5.439 2.149 1.3470 -1.0404 0.5153 151POPC H13B17371 1.401 5.484 2.159 -0.7955 -1.0993 -0.1702 151POPC H13C17372 1.279 5.583 2.247 0.8281 2.0516 -0.3766 151POPC C1417373 1.354 5.742 2.068 0.2321 -0.0431 -0.2190 151POPC H14A17374 1.337 5.762 2.172 1.3903 -0.6723 0.1054 151POPC H14B17375 1.460 5.736 2.046 0.1530 1.9911 -1.3763 151POPC H14C17376 1.314 5.828 2.017 0.1546 -1.5625 -2.9134 151POPC C1517377 1.137 5.657 2.069 -0.1609 -0.4233 0.5288 151POPC H15A17378 1.070 5.574 2.084 0.7707 -0.9745 1.8211 151POPC H15B17379 1.097 5.716 1.987 -1.0733 1.2820 2.1300 151POPC H15C17380 1.128 5.722 2.154 2.0269 0.1867 0.3696 151POPC C1117381 1.252 5.416 1.884 -0.1740 -0.3099 -0.0378 151POPC H11A17382 1.143 5.430 1.901 0.0537 -0.4405 1.7584 151POPC H11B17383 1.274 5.347 1.968 0.9856 2.0647 1.7193 151POPC P17384 1.430 5.310 1.715 0.6377 0.3396 0.3171 151POPC O1317385 1.428 5.253 1.579 -0.0707 -0.0754 -0.5497 151POPC O1417386 1.488 5.222 1.818 0.0333 0.5554 -0.3820 151POPC O1217387 1.280 5.358 1.759 0.2272 0.0263 0.2534 151POPC O1117388 1.506 5.446 1.708 -0.0296 0.0165 -0.4162 151POPC C117389 1.644 5.462 1.719 0.1241 -0.9015 0.0246 151POPC HA17390 1.680 5.532 1.641 -2.3035 1.5794 0.9604 151POPC HB17391 1.700 5.366 1.717 1.4555 -0.1304 -0.8111 151POPC C217392 1.693 5.525 1.859 0.5042 0.6143 -0.1881 151POPC HS17393 1.799 5.491 1.855 0.7972 1.5860 -1.3238 151POPC O2117394 1.620 5.452 1.963 -0.8121 -0.1921 -0.3545 151POPC C2117395 1.677 5.341 2.013 0.0222 1.1076 0.4959 151POPC O2217396 1.780 5.295 1.972 -0.1302 0.4447 -0.0656 151POPC C2217397 1.595 5.281 2.127 0.2179 -0.4111 0.3051 151POPC H2R17398 1.642 5.185 2.158 -0.6508 -1.4043 -1.3184 151POPC H2S17399 1.495 5.268 2.081 -0.5199 -0.3819 1.8588 151POPC C317400 1.674 5.673 1.869 0.0953 -0.2814 -0.3750 151POPC HX17401 1.575 5.696 1.824 -0.0210 0.2769 0.1527 151POPC HY17402 1.748 5.714 1.798 -0.6702 -0.6216 -1.4005 151POPC O3117403 1.683 5.724 2.001 0.5000 0.3498 0.1044 151POPC C3117404 1.801 5.697 2.064 0.9151 0.5838 0.2685 151POPC O3217405 1.898 5.651 2.008 -0.1294 -0.1169 0.0570 151POPC C3217406 1.792 5.739 2.212 -0.7195 -0.6740 -0.6663 151POPC H2X17407 1.699 5.691 2.250 -0.7599 -0.4482 -0.4774 151POPC H2Y17408 1.772 5.848 2.213 -1.0729 -0.7155 -1.7434 151POPC C2317409 1.573 5.363 2.258 -0.1785 0.3970 0.3635 151POPC H3R17410 1.482 5.324 2.310 0.8277 -0.3302 1.6383 151POPC H3S17411 1.557 5.471 2.242 0.4934 0.6794 1.5025 151POPC C2417412 1.700 5.352 2.342 0.1959 -0.3432 0.4903 151POPC H4R17413 1.780 5.400 2.282 1.4719 -0.7239 1.8443 151POPC H4S17414 1.733 5.250 2.370 0.0522 -0.2416 1.0407 151POPC C2517415 1.690 5.438 2.471 -0.1065 0.6478 -0.7506 151POPC H5R17416 1.653 5.539 2.442 -0.5668 1.3221 1.9199 151POPC H5S17417 1.793 5.451 2.511 -0.1056 -0.4569 -0.3673 151POPC C2617418 1.602 5.371 2.576 -0.0767 0.2200 -0.3653 151POPC H6R17419 1.648 5.271 2.591 1.7572 1.2130 1.1119 151POPC H6S17420 1.497 5.358 2.541 -0.0949 -0.0740 -0.2103 151POPC C2717421 1.599 5.444 2.709 -0.5672 -1.1457 -0.2762 151POPC H7R17422 1.623 5.550 2.686 -0.5960 -1.2824 -0.9554 151POPC H7S17423 1.680 5.418 2.779 0.0328 -3.2087 -1.6509 151POPC C2817424 1.462 5.451 2.781 -0.3457 0.1871 0.3251 151POPC H8R17425 1.457 5.353 2.835 -0.3961 -0.5776 -1.0197 151POPC H8S17426 1.381 5.433 2.708 1.0415 0.5085 -1.3666 151POPC C2917427 1.431 5.576 2.862 -0.0355 0.0921 0.4792 151POPC H9117428 1.406 5.670 2.811 2.2310 0.2281 -0.4804 151POPC C21017429 1.430 5.592 2.991 0.6901 -0.3301 -0.8009 151POPC H10117430 1.414 5.683 3.050 1.3921 -1.0142 0.4882 151POPC C21117431 1.473 5.487 3.090 0.9642 -0.0712 -0.4399 151POPC H11R17432 1.489 5.392 3.035 2.0908 0.2138 -0.6415 151POPC H11S17433 1.388 5.475 3.161 -1.2389 2.9895 -2.2960 151POPC C21217434 1.588 5.525 3.176 0.2174 1.0493 -0.5844 151POPC H12R17435 1.652 5.608 3.141 1.3649 -0.2975 -1.8197 151POPC H12S17436 1.662 5.442 3.172 -1.1425 -0.2315 -0.0966 151POPC C21317437 1.568 5.551 3.329 0.5693 -0.2159 0.2664 151POPC H13R17438 1.507 5.640 3.354 -2.0541 -1.9824 0.6538 151POPC H13S17439 1.671 5.581 3.356 1.6730 -0.6869 -2.9336 151POPC C21417440 1.503 5.429 3.396 -0.7189 -0.2251 0.7786 151POPC H14R17441 1.563 5.338 3.377 -3.0074 -1.1788 -3.0476 151POPC H14S17442 1.402 5.397 3.362 -1.0795 -1.4803 2.8597 151POPC C21517443 1.511 5.452 3.550 -0.0233 0.0529 0.3428 151POPC H15R17444 1.459 5.363 3.591 -2.1239 0.5985 -0.9564 151POPC H15S17445 1.461 5.549 3.574 1.6585 0.6022 1.7757 151POPC C21617446 1.657 5.454 3.601 -0.6763 -0.3673 -0.4822 151POPC H16R17447 1.715 5.547 3.583 0.0810 -0.9095 -0.8930 151POPC H16S17448 1.719 5.371 3.560 1.0657 0.6107 0.0655 151POPC C21717449 1.672 5.413 3.753 0.1918 0.6435 -0.8732 151POPC H17R17450 1.603 5.327 3.768 -0.6674 1.4993 0.2080 151POPC H17S17451 1.622 5.490 3.815 -3.8933 -4.3119 2.9522 151POPC C21817452 1.817 5.373 3.802 -0.0670 -0.3514 -0.2963 151POPC H18R17453 1.843 5.276 3.756 -1.9231 -1.4147 0.7714 151POPC H18S17454 1.817 5.363 3.913 0.1223 -2.2919 -0.4410 151POPC H18T17455 1.885 5.459 3.782 0.4161 0.2173 3.0420 151POPC C3317456 1.917 5.698 2.295 -0.0171 0.4218 -0.3860 151POPC H3X17457 2.000 5.758 2.252 0.6146 -0.5194 -0.5145 151POPC H3Y17458 1.927 5.591 2.268 -1.0391 0.2572 -0.1667 151POPC C3417459 1.905 5.726 2.445 0.5454 0.0092 -0.6047 151POPC H4X17460 1.805 5.692 2.479 -0.6827 2.7437 -1.2410 151POPC H4Y17461 1.910 5.836 2.458 1.3176 0.1391 -1.8603 151POPC C3517462 2.020 5.654 2.523 -0.0537 -0.0498 -0.1394 151POPC H5X17463 2.118 5.661 2.472 0.0056 2.0721 0.1899 151POPC H5Y17464 1.993 5.546 2.522 0.5776 -0.2139 -0.1711 151POPC C3617465 2.018 5.703 2.667 0.0929 0.4461 1.1647 151POPC H6X17466 1.917 5.707 2.714 -1.0119 -0.3551 -1.0039 151POPC H6Y17467 2.051 5.809 2.661 -0.0942 0.5267 1.5406 151POPC C3717468 2.096 5.627 2.778 0.0782 -0.0786 0.7981 151POPC H7X17469 2.198 5.610 2.735 -0.3123 1.4049 -0.8265 151POPC H7Y17470 2.048 5.531 2.806 1.4652 -0.4713 2.0010 151POPC C3817471 2.113 5.710 2.905 -0.1474 0.0050 -0.6918 151POPC H8X17472 2.135 5.814 2.872 -0.4161 0.5256 0.6637 151POPC H8Y17473 2.203 5.668 2.953 1.0352 2.1462 -0.8984 151POPC C3917474 1.984 5.708 2.985 -0.4160 -0.1978 -0.7015 151POPC H9X17475 1.939 5.607 2.978 -1.8139 0.3565 -0.1757 151POPC H9Y17476 1.907 5.778 2.947 -0.8161 -0.3627 -0.2022 151POPC C31017477 1.993 5.746 3.132 0.4778 -0.4297 0.1206 151POPC H10X17478 1.892 5.736 3.178 -0.4272 2.1731 -1.0730 151POPC H10Y17479 1.990 5.857 3.126 -2.4786 -0.4964 -2.3852 151POPC C31117480 2.096 5.678 3.221 0.7002 0.0038 0.3670 151POPC H11X17481 2.203 5.691 3.193 0.6833 -0.4139 0.0948 151POPC H11Y17482 2.069 5.571 3.212 2.0574 -0.2731 -0.8643 151POPC C31217483 2.082 5.727 3.365 -1.1141 -0.0821 -0.5943 151POPC H12X17484 1.986 5.779 3.384 0.1942 1.8156 1.3393 151POPC H12Y17485 2.167 5.792 3.398 -0.6435 -1.9418 2.2129 151POPC C31317486 2.089 5.605 3.461 -0.4908 0.0038 -0.0369 151POPC H13X17487 2.172 5.541 3.426 0.7405 2.1928 -1.3715 151POPC H13Y17488 1.991 5.553 3.451 -0.6003 -0.3371 2.2941 151POPC C31417489 2.103 5.644 3.606 -0.1222 0.4698 -0.3594 151POPC H14X17490 2.009 5.693 3.639 0.5923 1.1206 0.7799 151POPC H14Y17491 2.186 5.716 3.620 1.4053 -1.0649 -1.1235 151POPC C31517492 2.137 5.523 3.697 -0.0615 0.6312 0.3572 151POPC H15X17493 2.241 5.488 3.686 0.6908 1.2922 3.9459 151POPC H15Y17494 2.066 5.441 3.672 1.3767 -0.1906 -1.1587 151POPC C31617495 2.116 5.558 3.851 -0.0360 0.0487 -0.1309 151POPC H16X17496 2.019 5.608 3.872 0.5691 0.5439 1.6733 151POPC H16Y17497 2.198 5.631 3.871 1.1279 -1.4242 0.6430 151POPC H16Z17498 2.119 5.468 3.916 0.5587 -0.2257 -0.5181 152TIP3 OH217499 0.433 0.293 7.257 -0.3679 -0.4424 0.5462 152TIP3 H117500 0.448 0.263 7.167 -0.2044 0.3682 0.2989 152TIP3 H217501 0.503 0.252 7.308 -0.6964 -1.2249 0.3749 153TIP3 OH217502 0.849 4.650 6.691 -0.0306 0.2671 -0.0171 153TIP3 H117503 0.920 4.641 6.627 -0.4298 -4.2471 -0.1114 153TIP3 H217504 0.780 4.592 6.659 -2.0483 1.1999 2.3189 154TIP3 OH217505 1.461 5.488 5.557 0.3105 -0.0800 0.0685 154TIP3 H117506 1.510 5.551 5.504 1.3340 -0.8851 0.0394 154TIP3 H217507 1.458 5.409 5.504 1.6606 -1.0191 1.3221 155TIP3 OH217508 5.060 3.397 7.131 0.3717 -0.4380 0.1412 155TIP3 H117509 5.006 3.473 7.112 -0.0238 -0.8687 -0.5088 155TIP3 H217510 5.100 3.416 7.216 0.7927 0.7693 -0.3101 156TIP3 OH217511 5.749 3.409 5.912 -0.1558 0.0524 0.2362 156TIP3 H117512 5.754 3.499 5.944 -1.9635 0.3424 -0.1950 156TIP3 H217513 5.793 3.411 5.827 -1.5114 0.9093 -0.4754 157TIP3 OH217514 1.038 5.912 0.929 0.4427 -0.4354 0.3903 157TIP3 H117515 1.087 5.985 0.965 -1.2104 -1.1918 4.7098 157TIP3 H217516 0.946 5.936 0.938 -0.1658 -1.2857 -2.3852 158TIP3 OH217517 2.401 4.426 7.342 0.0770 0.0717 0.4548 158TIP3 H117518 2.360 4.440 7.256 -0.1381 2.7071 0.8878 158TIP3 H217519 2.491 4.402 7.322 -0.3740 -0.9068 -0.4989 159TIP3 OH217520 4.658 2.924 6.715 0.5828 -0.2259 0.4585 159TIP3 H117521 4.604 2.852 6.746 1.1332 0.7328 4.1103 159TIP3 H217522 4.595 2.991 6.687 0.0440 -1.1974 -0.7218 160TIP3 OH217523 0.172 1.182 7.053 -0.2357 0.3417 -0.3616 160TIP3 H117524 0.198 1.112 6.993 -1.1081 -0.3542 0.0505 160TIP3 H217525 0.235 1.177 7.124 -1.5692 -1.5189 0.7728 161TIP3 OH217526 2.718 3.018 6.158 -0.3155 -0.0142 -0.3609 161TIP3 H117527 2.790 2.993 6.100 1.9149 0.2576 2.1167 161TIP3 H217528 2.756 3.082 6.217 -2.9778 1.0912 0.3005 162TIP3 OH217529 4.293 3.616 0.512 0.0943 -0.1093 0.0930 162TIP3 H117530 4.384 3.608 0.543 -0.8632 -0.6411 3.0988 162TIP3 H217531 4.262 3.526 0.504 -0.4019 0.0825 -0.1870 163TIP3 OH217532 0.250 3.870 7.167 -0.2595 0.3808 0.1017 163TIP3 H117533 0.218 3.781 7.186 -1.0227 0.4430 -0.8151 163TIP3 H217534 0.344 3.859 7.154 -0.1260 -0.0686 1.3359 164TIP3 OH217535 5.837 0.431 1.104 -0.2313 -0.4462 0.1764 164TIP3 H117536 5.753 0.423 1.059 -0.3910 -2.0948 0.6833 164TIP3 H217537 5.819 0.485 1.181 -0.4533 0.5025 -0.5219 165TIP3 OH217538 1.189 5.595 7.521 0.5604 -0.0591 -0.4468 165TIP3 H117539 1.232 5.511 7.505 0.9832 -0.0424 0.5374 165TIP3 H217540 1.106 5.572 0.036 0.5555 -0.0158 -0.4329 166TIP3 OH217541 0.531 3.483 6.654 -0.0421 -0.5657 0.0239 166TIP3 H117542 0.461 3.494 6.589 -0.3967 2.0202 0.7347 166TIP3 H217543 0.585 3.561 6.646 1.1204 -1.1636 1.4430 167TIP3 OH217544 4.210 3.676 0.917 -0.2929 0.1377 0.6298 167TIP3 H117545 4.306 3.677 0.913 -0.2317 -1.1048 1.3936 167TIP3 H217546 4.182 3.676 0.825 0.4589 -0.2556 0.3920 168TIP3 OH217547 6.358 4.539 6.903 0.3347 0.0500 0.1102 168TIP3 H117548 6.392 4.628 6.892 -2.8656 1.1445 -2.6429 168TIP3 H217549 6.287 4.548 6.966 0.4921 -0.7731 0.4204 169TIP3 OH217550 1.582 4.448 6.740 0.0603 -0.5337 -0.4711 169TIP3 H117551 1.603 4.482 6.827 0.5548 1.0411 -1.1646 169TIP3 H217552 1.514 4.383 6.755 0.6192 -0.7813 1.1585 170TIP3 OH217553 4.338 4.967 6.033 -0.6616 -0.2135 -0.6637 170TIP3 H117554 4.382 5.049 6.011 -1.0365 0.3677 0.6283 170TIP3 H217555 4.396 4.899 5.997 1.2007 0.5340 0.7100 171TIP3 OH217556 4.117 1.135 6.027 -0.1904 0.2786 -0.0543 171TIP3 H117557 4.135 1.065 6.090 1.0416 0.9995 0.4439 171TIP3 H217558 4.037 1.108 5.983 0.0569 -1.2611 0.3739 172TIP3 OH217559 6.349 3.084 1.178 0.1618 -0.2969 0.2241 172TIP3 H117560 6.313 2.998 1.197 0.9570 -0.1342 2.8735 172TIP3 H217561 6.402 3.106 1.256 1.9707 1.5319 -1.3891 173TIP3 OH217562 4.804 4.559 0.789 -0.4614 -0.3418 -0.0180 173TIP3 H117563 4.829 4.639 0.834 0.3199 -1.3503 1.4138 173TIP3 H217564 4.709 4.560 0.787 -0.4542 0.6753 -0.1526 174TIP3 OH217565 5.216 5.898 0.618 -0.5736 -0.5180 0.3645 174TIP3 H117566 5.240 5.939 0.700 -1.6315 0.9741 -0.0260 174TIP3 H217567 5.222 5.804 0.635 2.0810 -0.2596 1.2303 175TIP3 OH217568 1.407 6.398 0.975 -0.2598 0.1652 0.2280 175TIP3 H117569 1.420 6.309 1.008 1.6744 0.5675 0.6224 175TIP3 H217570 1.388 6.450 1.053 1.7065 0.6333 0.4415 176TIP3 OH217571 5.942 0.888 1.431 0.3721 0.0732 0.2861 176TIP3 H117572 5.848 0.908 1.433 -0.0230 -1.6605 0.7040 176TIP3 H217573 5.984 0.972 1.451 -1.0737 0.8891 0.1003 177TIP3 OH217574 0.164 6.344 1.346 0.9126 0.1452 -0.1952 177TIP3 H117575 0.124 6.310 1.426 -1.1766 0.1782 -1.1434 177TIP3 H217576 0.191 6.265 1.298 0.8507 0.0586 -0.0871 178TIP3 OH217577 3.859 4.121 6.241 -0.1677 -0.5584 0.2167 178TIP3 H117578 3.778 4.158 6.207 -1.1396 -0.7605 2.1675 178TIP3 H217579 3.928 4.163 6.190 -1.4381 0.5136 -0.6805 179TIP3 OH217580 6.468 0.243 5.383 -0.2015 0.3275 -0.4573 179TIP3 H117581 6.398 0.291 5.339 -0.9871 -0.1177 0.2700 179TIP3 H217582 6.429 0.215 5.466 0.4359 -0.9718 -0.5602 180TIP3 OH217583 2.747 4.509 0.963 0.5611 0.0410 -0.6841 180TIP3 H117584 2.804 4.436 0.986 -1.3030 -0.5951 2.6182 180TIP3 H217585 2.660 4.470 0.955 -0.5327 1.8273 1.3814 181TIP3 OH217586 4.821 1.990 6.583 0.1514 -0.6196 -0.2650 181TIP3 H117587 4.775 1.928 6.639 -0.5497 -0.1697 -0.3202 181TIP3 H217588 4.819 1.950 6.496 -1.2268 -0.0762 -0.5161 182TIP3 OH217589 0.308 1.786 5.705 -0.9580 0.1051 -0.1301 182TIP3 H117590 0.375 1.841 5.664 0.2704 0.4490 2.1125 182TIP3 H217591 0.226 1.833 5.691 -0.0618 2.1455 0.9427 183TIP3 OH217592 0.144 1.188 7.406 0.1218 0.4436 -0.5628 183TIP3 H117593 0.231 1.148 7.399 0.3162 0.9237 -0.9760 183TIP3 H217594 0.157 1.263 7.465 0.0883 0.7823 -0.9825 184TIP3 OH217595 4.344 2.078 1.915 -0.5598 -0.4954 0.2928 184TIP3 H117596 4.326 2.035 1.832 -0.0775 -0.3797 0.1266 184TIP3 H217597 4.289 2.031 1.978 0.8959 -2.2326 0.3577 185TIP3 OH217598 1.916 6.314 6.577 -0.2978 -0.1231 0.3061 185TIP3 H117599 1.968 6.287 6.502 0.0726 -1.6056 1.0670 185TIP3 H217600 1.828 6.328 6.541 0.5298 2.4049 -0.9844 186TIP3 OH217601 3.347 0.070 5.745 -0.0354 -0.8326 -0.0634 186TIP3 H117602 3.392 0.029 5.671 -0.2653 0.5074 -0.9864 186TIP3 H217603 3.380 0.160 5.745 -1.3621 -0.3353 0.3635 187TIP3 OH217604 6.421 2.232 0.849 -0.1870 0.3056 0.3402 187TIP3 H117605 6.371 2.306 0.884 0.5585 0.2865 1.5249 187TIP3 H217606 6.465 2.268 0.772 0.0383 1.0723 0.8071 188TIP3 OH217607 6.354 4.470 5.872 -0.8485 0.1088 0.4569 188TIP3 H117608 6.299 4.401 5.910 -1.0594 0.0618 0.0748 188TIP3 H217609 6.439 4.428 5.858 -0.5721 0.3126 1.4831 189TIP3 OH217610 4.134 3.837 7.222 0.1825 -0.4399 0.2438 189TIP3 H117611 4.073 3.883 7.281 -0.5350 -0.9247 -0.1132 189TIP3 H217612 4.148 3.899 7.150 0.6723 -0.0467 0.6632 190TIP3 OH217613 0.859 1.037 6.453 -0.1787 -0.2027 0.1319 190TIP3 H117614 0.901 0.951 6.448 0.7904 0.2805 -0.1968 190TIP3 H217615 0.823 1.041 6.541 1.9474 0.0312 1.0525 191TIP3 OH217616 0.486 3.829 6.985 -0.4586 -0.4161 -0.6855 191TIP3 H117617 0.517 3.917 7.008 0.2649 -0.8633 0.0586 191TIP3 H217618 0.563 3.786 6.946 -1.0593 -0.4209 -1.9295 192TIP3 OH217619 5.776 2.933 1.529 -0.2545 -0.1974 0.7388 192TIP3 H117620 5.731 2.987 1.464 0.7126 -1.2735 -0.8987 192TIP3 H217621 5.706 2.897 1.584 -1.2908 -0.7407 -0.8794 193TIP3 OH217622 1.872 6.486 1.424 -0.4219 0.0052 -0.3423 193TIP3 H117623 1.851 6.393 1.418 0.8898 -0.3587 0.3458 193TIP3 H217624 1.851 0.021 1.514 -2.2173 0.7949 -0.9157 194TIP3 OH217625 1.253 5.785 2.366 0.2435 0.0757 0.0836 194TIP3 H117626 1.178 5.837 2.339 -0.6254 -1.2315 -0.1351 194TIP3 H217627 1.215 5.700 2.391 1.8396 -1.4814 -2.3765 195TIP3 OH217628 1.299 5.610 5.801 -0.0682 -0.4847 -0.2655 195TIP3 H117629 1.331 5.549 5.735 -0.1821 -1.2298 0.3511 195TIP3 H217630 1.211 5.579 5.822 -0.4121 0.3292 -0.4714 196TIP3 OH217631 4.938 2.455 1.598 0.1411 0.1408 0.4127 196TIP3 H117632 4.845 2.466 1.579 -0.4841 -4.7406 -0.5018 196TIP3 H217633 4.943 2.444 1.693 -0.1704 0.4822 0.4696 197TIP3 OH217634 6.379 5.055 1.405 0.3845 0.7156 -0.3327 197TIP3 H117635 6.434 5.027 1.478 -0.4960 2.4733 1.0767 197TIP3 H217636 6.293 5.070 1.444 -0.8403 -0.8162 -2.2636 198TIP3 OH217637 4.131 2.339 0.272 0.4057 0.2389 0.2515 198TIP3 H117638 4.041 2.341 0.306 0.3469 -1.8516 0.3332 198TIP3 H217639 4.130 2.269 0.207 1.8621 0.5371 -0.1091 199TIP3 OH217640 1.690 1.913 6.780 -0.3028 -0.5085 -0.1161 199TIP3 H117641 1.636 1.896 6.703 -0.2576 0.8598 -0.4803 199TIP3 H217642 1.669 1.842 6.840 -1.5133 -0.7394 -0.7749 200TIP3 OH217643 1.379 4.947 6.021 0.3192 0.0980 -0.2955 200TIP3 H117644 1.337 4.929 6.105 0.2418 0.0957 -0.3346 200TIP3 H217645 1.329 5.020 5.985 -0.1886 -0.4509 -0.7293 201TIP3 OH217646 4.127 4.875 7.471 -0.6477 -0.0644 0.2457 201TIP3 H117647 4.084 4.835 7.396 -0.0743 -1.4004 0.5944 201TIP3 H217648 4.194 4.933 7.433 -1.1219 0.1491 -0.2712 202TIP3 OH217649 4.192 4.084 5.702 -0.7227 0.0308 0.8689 202TIP3 H117650 4.182 4.090 5.607 -0.2538 2.1735 0.9071 202TIP3 H217651 4.278 4.042 5.714 -0.6976 -0.0757 0.3563 203TIP3 OH217652 2.851 1.555 7.036 0.1946 0.0791 -0.4715 203TIP3 H117653 2.861 1.488 7.104 1.9919 1.4820 0.7298 203TIP3 H217654 2.780 1.610 7.067 0.2774 0.0805 -0.2818 204TIP3 OH217655 1.851 4.804 5.410 0.0238 -0.0362 -0.4517 204TIP3 H117656 1.858 4.735 5.476 -1.6494 -0.5183 -0.7403 204TIP3 H217657 1.907 4.874 5.443 -0.0759 -0.6226 1.0217 205TIP3 OH217658 1.480 5.840 1.589 -0.0267 -0.1170 0.2577 205TIP3 H117659 1.490 5.928 1.552 0.0602 0.3374 1.3452 205TIP3 H217660 1.545 5.787 1.542 1.5676 0.9199 1.2266 206TIP3 OH217661 1.365 0.049 6.795 0.3113 0.2789 -0.2387 206TIP3 H117662 1.439 6.479 6.783 -0.2235 -0.4499 -0.0169 206TIP3 H217663 1.295 6.482 6.828 -0.1856 1.0544 0.0426 207TIP3 OH217664 1.819 0.080 1.678 0.6596 0.4013 0.3159 207TIP3 H117665 1.908 0.058 1.703 0.0749 -1.8054 0.6825 207TIP3 H217666 1.788 0.138 1.747 1.1338 -0.5575 1.3674 208TIP3 OH217667 2.739 5.216 5.925 0.1886 0.0235 0.1404 208TIP3 H117668 2.678 5.277 5.884 -0.2956 -1.4852 -1.5201 208TIP3 H217669 2.685 5.141 5.949 1.1031 -0.6479 0.1639 209TIP3 OH217670 6.239 2.265 0.510 0.2893 -0.4074 0.5480 209TIP3 H117671 6.319 2.312 0.488 -0.2330 0.5380 0.6179 209TIP3 H217672 6.230 2.200 0.441 0.2677 0.5455 -0.3671 210TIP3 OH217673 3.064 1.247 7.064 0.7153 0.3582 0.3583 210TIP3 H117674 3.101 1.159 7.073 1.5019 0.5359 -0.8537 210TIP3 H217675 3.026 1.248 6.976 -1.1450 0.5950 1.1216 211TIP3 OH217676 5.482 3.261 0.159 -0.4082 -0.3088 0.1396 211TIP3 H117677 5.474 3.307 0.075 -1.6420 1.1594 1.0129 211TIP3 H217678 5.436 3.178 0.145 -1.1312 0.1764 -0.4659 212TIP3 OH217679 2.052 6.282 0.631 0.8479 0.1197 -0.1536 212TIP3 H117680 2.119 6.269 0.698 -0.6042 1.4229 1.6574 212TIP3 H217681 2.083 6.357 0.580 0.9822 0.4840 0.4475 213TIP3 OH217682 0.737 4.908 6.548 0.4477 0.1373 -0.2700 213TIP3 H117683 0.776 4.988 6.514 1.5778 -0.3066 -0.0807 213TIP3 H217684 0.776 4.838 6.496 -1.3590 -0.2508 -1.1880 214TIP3 OH217685 4.452 6.258 0.124 -0.1626 0.5882 0.3740 214TIP3 H117686 4.529 6.315 0.124 -0.3429 0.8296 0.6140 214TIP3 H217687 4.415 6.267 0.036 -0.0324 0.6271 0.3231 215TIP3 OH217688 2.362 0.247 5.904 -0.1450 0.8676 -0.1470 215TIP3 H117689 2.364 0.335 5.866 -0.9138 -0.3503 -3.3199 215TIP3 H217690 2.423 0.197 5.851 -0.2767 -0.7128 1.1182 216TIP3 OH217691 0.287 2.522 6.917 0.2475 0.3097 -0.1316 216TIP3 H117692 0.333 2.443 6.943 -1.0628 -0.3481 0.2699 216TIP3 H217693 0.311 2.535 6.825 1.7655 0.3979 0.2518 217TIP3 OH217694 5.492 4.009 7.314 0.0095 0.7563 -0.1771 217TIP3 H117695 5.557 4.010 7.244 -0.8079 -1.7656 -1.0807 217TIP3 H217696 5.414 3.970 7.275 -1.2707 1.4386 1.5424 218TIP3 OH217697 4.704 2.821 7.254 -0.4188 0.2849 0.1395 218TIP3 H117698 4.733 2.807 7.345 0.6762 2.0946 0.1213 218TIP3 H217699 4.715 2.915 7.240 1.1489 -0.1973 -2.4429 219TIP3 OH217700 4.514 3.202 7.297 0.0331 -0.7795 0.1254 219TIP3 H117701 4.445 3.260 7.329 -0.8361 -0.4785 -2.1414 219TIP3 H217702 4.537 3.148 7.373 -1.3519 0.3842 1.4358 220TIP3 OH217703 2.287 1.686 6.182 0.2927 0.0509 -0.4499 220TIP3 H117704 2.319 1.642 6.261 0.4801 -1.0957 -1.1487 220TIP3 H217705 2.192 1.689 6.193 0.3253 -0.0062 -0.1330 221TIP3 OH217706 3.413 0.737 0.644 0.0058 -0.6984 -0.6928 221TIP3 H117707 3.502 0.724 0.678 0.0613 -0.4406 -0.7358 221TIP3 H217708 3.426 0.782 0.561 -0.1694 -0.6279 -0.6816 222TIP3 OH217709 4.922 5.659 0.233 0.0633 -0.2772 0.1447 222TIP3 H117710 4.993 5.722 0.250 1.0990 -0.8290 -1.7367 222TIP3 H217711 4.963 5.573 0.240 -0.3194 -0.6013 -1.2559 223TIP3 OH217712 3.859 2.345 0.255 -0.7964 0.0970 0.4771 223TIP3 H117713 3.867 2.422 0.312 0.1712 -0.5777 1.2861 223TIP3 H217714 3.863 2.381 0.166 -1.6228 1.0965 0.8217 224TIP3 OH217715 4.965 2.658 7.195 -0.2821 -0.0184 -0.5062 224TIP3 H117716 4.885 2.671 7.144 -0.8703 1.1558 0.6685 224TIP3 H217717 4.976 2.739 7.244 -0.6205 -1.6516 2.4804 225TIP3 OH217718 2.837 0.799 1.799 -0.1452 -0.3373 0.3739 225TIP3 H117719 2.744 0.814 1.817 -0.1062 0.0271 0.2662 225TIP3 H217720 2.872 0.885 1.778 0.4830 -0.2696 1.6028 226TIP3 OH217721 6.105 0.690 0.291 -0.1919 -0.0643 -0.4659 226TIP3 H117722 6.107 0.747 0.367 0.8657 -0.5011 -0.1524 226TIP3 H217723 6.115 0.601 0.326 0.2254 -0.2803 -1.0940 227TIP3 OH217724 4.320 6.267 1.717 -0.2840 0.3614 0.0648 227TIP3 H117725 4.324 6.312 1.801 -1.6745 -1.0620 0.9494 227TIP3 H217726 4.266 6.324 1.662 -0.3082 0.7529 0.4940 228TIP3 OH217727 0.796 2.704 6.433 -0.2102 -0.1044 0.4265 228TIP3 H117728 0.786 2.662 6.348 0.5934 0.2382 0.1583 228TIP3 H217729 0.878 2.752 6.427 -1.2147 1.7540 0.6033 229TIP3 OH217730 5.060 0.711 6.439 0.0900 -0.2002 0.0488 229TIP3 H117731 5.067 0.805 6.426 -1.8638 -0.1344 -0.8701 229TIP3 H217732 5.067 0.674 6.351 0.3360 -0.8726 0.3485 230TIP3 OH217733 4.480 1.047 1.484 0.4513 -0.2965 -0.6648 230TIP3 H117734 4.538 1.119 1.507 -0.1846 0.4184 -1.2579 230TIP3 H217735 4.392 1.079 1.504 0.1415 -0.8294 -1.1246 231TIP3 OH217736 2.256 0.439 0.258 0.0449 -0.3154 -0.1121 231TIP3 H117737 2.330 0.386 0.229 -0.9172 -1.3688 -0.7226 231TIP3 H217738 2.179 0.388 0.234 -0.9547 1.5824 -1.2187 232TIP3 OH217739 6.329 0.358 1.303 0.1244 -0.0306 -0.2334 232TIP3 H117740 6.321 0.298 1.229 -0.4177 -0.2051 -0.0373 232TIP3 H217741 6.367 0.438 1.265 1.2336 -0.6261 -0.4125 233TIP3 OH217742 4.843 3.450 0.010 -0.3221 -0.3827 -0.1800 233TIP3 H117743 4.824 3.457 7.441 -1.4492 -1.8431 -0.0907 233TIP3 H217744 4.826 3.359 0.032 0.8858 -0.2940 1.2644 234TIP3 OH217745 4.038 2.359 1.198 -0.0791 -0.0141 0.3739 234TIP3 H117746 4.007 2.397 1.116 0.2517 -1.2945 -0.3686 234TIP3 H217747 4.057 2.434 1.254 -1.0148 0.8612 -0.4509 235TIP3 OH217748 1.693 1.988 0.516 -0.2308 0.3344 -0.2440 235TIP3 H117749 1.647 2.065 0.483 0.5399 1.3877 1.0281 235TIP3 H217750 1.748 1.960 0.443 -0.0772 1.3662 -0.5478 236TIP3 OH217751 1.285 4.973 1.155 -0.2918 0.2101 -0.3409 236TIP3 H117752 1.290 5.068 1.167 -2.4686 0.4951 -1.2348 236TIP3 H217753 1.323 4.958 1.068 -0.1216 0.2621 -0.2773 237TIP3 OH217754 5.132 1.018 1.551 0.8064 0.2461 0.2990 237TIP3 H117755 5.150 1.055 1.637 1.0914 -0.2305 0.4441 237TIP3 H217756 5.137 0.924 1.563 3.1468 0.1727 -0.7047 238TIP3 OH217757 4.072 0.403 7.290 0.4219 0.1288 -0.0664 238TIP3 H117758 4.140 0.359 7.341 -1.5420 -0.1616 2.4977 238TIP3 H217759 4.008 0.334 7.272 -1.3077 1.2595 1.5026 239TIP3 OH217760 2.912 1.234 0.769 0.1934 -0.1170 -0.5120 239TIP3 H117761 2.839 1.188 0.726 -0.6038 -0.6758 1.3639 239TIP3 H217762 2.884 1.325 0.772 -0.9727 -0.4771 1.1382 240TIP3 OH217763 3.577 2.934 0.248 0.1731 0.0547 0.2076 240TIP3 H117764 3.641 2.940 0.318 1.4429 0.0362 -0.9117 240TIP3 H217765 3.629 2.934 0.168 -1.2830 1.4644 -0.8020 241TIP3 OH217766 4.987 0.578 0.256 0.6398 0.1756 -0.0085 241TIP3 H117767 4.976 0.658 0.307 -1.4659 0.4433 -0.7820 241TIP3 H217768 4.988 0.608 0.165 -0.3452 -0.6675 -0.3195 242TIP3 OH217769 1.972 3.793 7.443 -0.1007 -0.1005 -0.2703 242TIP3 H117770 2.014 3.877 7.424 0.5010 -0.1675 0.7021 242TIP3 H217771 1.952 3.796 0.011 -0.4247 -0.8906 -0.3025 243TIP3 OH217772 5.144 1.272 7.121 -0.3568 0.9162 0.2841 243TIP3 H117773 5.199 1.265 7.043 1.0212 0.2834 1.2553 243TIP3 H217774 5.138 1.182 7.153 -0.4120 1.2479 1.2236 244TIP3 OH217775 0.862 4.351 5.184 -0.0590 -0.1435 -0.0379 244TIP3 H117776 0.843 4.376 5.093 -1.5502 1.7441 0.7281 244TIP3 H217777 0.954 4.327 5.182 0.2974 1.0755 -1.8363 245TIP3 OH217778 3.209 1.751 1.751 -0.3809 0.4408 -0.0066 245TIP3 H117779 3.144 1.769 1.819 -0.1933 -2.8799 1.2753 245TIP3 H217780 3.293 1.749 1.798 -0.0605 -0.4265 -0.5753 246TIP3 OH217781 6.371 1.151 7.104 0.2965 -0.2905 -0.4765 246TIP3 H117782 6.285 1.174 7.138 -0.4047 -3.2889 0.0289 246TIP3 H217783 6.431 1.214 7.144 -1.3657 0.4709 0.9128 247TIP3 OH217784 4.956 4.651 0.544 -0.0968 -0.2855 -0.1250 247TIP3 H117785 4.919 4.739 0.556 -0.5230 -0.3519 -0.8944 247TIP3 H217786 4.919 4.600 0.617 -1.6373 -0.3677 -0.9105 248TIP3 OH217787 4.071 0.284 6.980 -0.3284 0.0638 0.2043 248TIP3 H117788 4.014 0.360 6.974 -1.6108 -0.8960 -0.1893 248TIP3 H217789 4.035 0.232 7.051 -0.0373 -0.6311 -0.1477 249TIP3 OH217790 0.124 1.469 1.707 -0.3990 -0.3132 -0.1559 249TIP3 H117791 0.148 1.380 1.732 0.8393 0.3632 1.1934 249TIP3 H217792 0.047 1.489 1.760 -2.0251 -1.2609 -1.9938 250TIP3 OH217793 0.520 3.354 6.901 -0.4918 0.5958 -0.2029 250TIP3 H117794 0.535 3.418 6.831 2.0468 0.1014 -0.1898 250TIP3 H217795 0.480 3.279 6.856 0.1749 0.6718 -0.9391 251TIP3 OH217796 6.176 4.094 0.773 -0.2905 0.3235 -0.2266 251TIP3 H117797 6.227 4.105 0.693 -0.6628 1.5014 -0.3184 251TIP3 H217798 6.211 4.014 0.812 -0.4442 -0.5374 -1.7956 252TIP3 OH217799 1.325 5.619 1.077 0.1321 -0.3318 -0.2342 252TIP3 H117800 1.333 5.558 1.004 0.9120 -2.5571 1.6160 252TIP3 H217801 1.266 5.576 1.139 0.6217 0.8345 1.1001 253TIP3 OH217802 4.603 0.248 1.397 -1.1155 -0.0129 -0.4163 253TIP3 H117803 4.554 0.179 1.353 0.7397 -0.6800 -1.5267 253TIP3 H217804 4.581 0.237 1.489 -0.3898 -2.5269 -0.4650 254TIP3 OH217805 5.175 6.169 6.917 0.3220 -0.0213 0.2977 254TIP3 H117806 5.130 6.162 7.000 0.0971 2.5628 0.4889 254TIP3 H217807 5.106 6.191 6.854 0.8422 0.7113 -0.0309 255TIP3 OH217808 6.022 4.054 7.055 0.4853 0.4359 0.5131 255TIP3 H117809 6.091 4.121 7.050 0.3191 0.5740 0.0607 255TIP3 H217810 5.942 4.103 7.072 0.7001 0.1633 2.6689 256TIP3 OH217811 2.226 4.680 7.278 0.4310 -0.1127 0.2715 256TIP3 H117812 2.300 4.678 7.218 0.6987 -0.2448 0.6022 256TIP3 H217813 2.198 4.771 7.281 -1.5373 -0.5128 -2.4197 257TIP3 OH217814 2.226 1.880 6.938 0.1790 0.0185 -0.2947 257TIP3 H117815 2.153 1.846 6.990 0.0810 -0.4915 -0.7499 257TIP3 H217816 2.185 1.920 6.862 0.2832 1.4210 0.3540 258TIP3 OH217817 5.999 4.388 6.498 0.2479 -0.1602 0.2682 258TIP3 H117818 6.086 4.366 6.530 1.1019 0.9074 -1.1734 258TIP3 H217819 5.943 4.318 6.530 1.8003 -1.3513 0.4950 259TIP3 OH217820 0.106 5.497 7.101 0.0056 -0.6316 0.0382 259TIP3 H117821 0.119 5.592 7.098 0.7745 -0.7415 -0.5541 259TIP3 H217822 0.160 5.467 7.175 0.0175 -0.6459 0.0237 260TIP3 OH217823 5.657 5.180 0.441 -0.0481 0.4952 0.8820 260TIP3 H117824 5.691 5.216 0.359 0.5584 0.5860 1.1682 260TIP3 H217825 5.704 5.227 0.510 0.0900 -0.1897 1.2727 261TIP3 OH217826 2.116 4.990 0.211 -0.0469 -0.1398 -0.4691 261TIP3 H117827 2.026 5.025 0.209 0.2601 0.6562 -1.0554 261TIP3 H217828 2.116 4.930 0.284 -0.2110 2.2118 1.6038 262TIP3 OH217829 1.298 1.659 7.428 -0.7671 0.0157 -0.2584 262TIP3 H117830 1.235 1.595 7.395 -2.5150 0.7182 1.5243 262TIP3 H217831 1.363 1.607 7.475 -1.3537 -0.5707 -0.0753 263TIP3 OH217832 0.185 3.374 6.793 0.5982 0.3976 0.1530 263TIP3 H117833 0.223 3.329 6.718 -0.1662 -0.7526 0.4342 263TIP3 H217834 0.137 3.448 6.756 0.3379 -0.0844 -0.4830 264TIP3 OH217835 4.266 2.636 6.226 0.1565 0.0540 -0.5941 264TIP3 H117836 4.173 2.627 6.206 -0.4294 2.9845 0.3951 264TIP3 H217837 4.273 2.719 6.273 3.2522 -0.1984 -0.4055 265TIP3 OH217838 4.069 5.023 6.241 -0.4734 0.3495 -0.5868 265TIP3 H117839 4.079 4.971 6.161 -0.4060 -0.0234 -0.3325 265TIP3 H217840 4.125 5.100 6.226 0.6319 -0.3803 -0.3297 266TIP3 OH217841 2.050 5.235 0.520 -0.1530 0.1808 0.0682 266TIP3 H117842 2.126 5.178 0.529 -0.6875 -0.7028 -0.9189 266TIP3 H217843 1.976 5.176 0.515 -0.8672 1.0193 0.4228 267TIP3 OH217844 0.345 1.601 6.959 0.3646 0.1225 0.5134 267TIP3 H117845 0.271 1.633 7.012 0.9111 0.1110 1.3028 267TIP3 H217846 0.418 1.657 6.985 1.1071 -1.1346 1.2067 268TIP3 OH217847 3.436 4.905 7.029 -0.0564 0.5233 0.1848 268TIP3 H117848 3.434 4.832 7.091 -1.6059 0.4164 0.0644 268TIP3 H217849 3.508 4.960 7.059 -0.9380 0.6211 2.3024 269TIP3 OH217850 4.849 3.222 5.924 0.0979 -0.0568 0.3888 269TIP3 H117851 4.767 3.180 5.897 -0.5538 0.5065 1.4532 269TIP3 H217852 4.913 3.192 5.858 -0.3717 -2.5515 0.9401 270TIP3 OH217853 3.477 4.716 6.824 0.0130 -0.3215 0.1063 270TIP3 H117854 3.470 4.790 6.884 -1.1294 0.0792 -0.5115 270TIP3 H217855 3.407 4.656 6.851 1.2478 -1.4628 0.9422 271TIP3 OH217856 1.869 0.935 0.915 0.0243 0.3473 0.3895 271TIP3 H117857 1.861 0.870 0.846 -0.3667 1.4282 -0.6059 271TIP3 H217858 1.943 0.989 0.889 2.2697 -1.3873 2.6834 272TIP3 OH217859 5.775 4.515 2.024 -0.0622 0.1491 0.4400 272TIP3 H117860 5.809 4.452 2.087 -0.0792 1.0338 1.3541 272TIP3 H217861 5.752 4.592 2.076 -0.1026 0.8962 -0.6397 273TIP3 OH217862 0.806 1.816 6.284 0.3617 -0.0139 -0.2664 273TIP3 H117863 0.836 1.762 6.210 1.8825 -0.7018 0.8181 273TIP3 H217864 0.748 1.757 6.334 1.5553 -0.4922 0.5941 274TIP3 OH217865 0.149 5.889 5.979 0.1117 0.8879 -0.2403 274TIP3 H117866 0.188 5.961 6.030 0.2908 0.9847 -0.5128 274TIP3 H217867 0.194 5.811 6.012 0.9486 1.0589 -0.9416 275TIP3 OH217868 1.510 0.004 1.817 0.2059 0.4468 -0.8024 275TIP3 H117869 1.530 6.423 1.755 -1.0580 -2.3252 1.6871 275TIP3 H217870 1.430 6.464 1.861 0.5276 2.6770 1.4840 276TIP3 OH217871 5.084 4.526 0.843 -0.0605 0.2068 0.0305 276TIP3 H117872 5.084 4.433 0.820 -0.4405 0.3302 -0.4827 276TIP3 H217873 4.995 4.555 0.822 0.1559 0.7600 -0.1211 277TIP3 OH217874 4.391 3.372 5.414 0.0992 0.4007 0.0167 277TIP3 H117875 4.464 3.380 5.353 -1.4312 1.3624 -1.8002 277TIP3 H217876 4.318 3.344 5.360 -1.1903 0.6903 1.5413 278TIP3 OH217877 5.099 3.213 0.177 -0.3217 -0.0882 0.4729 278TIP3 H117878 5.133 3.220 0.266 -0.3846 -0.5891 0.5406 278TIP3 H217879 5.017 3.165 0.187 0.9961 -2.6892 -0.1291 279TIP3 OH217880 0.076 2.241 1.105 -0.4592 -0.0463 -0.2935 279TIP3 H117881 0.038 2.231 1.018 2.2331 -0.8538 -1.4655 279TIP3 H217882 0.068 2.335 1.124 -1.7913 0.0037 -1.0346 280TIP3 OH217883 5.897 0.619 6.381 0.1138 -0.5096 0.2955 280TIP3 H117884 5.980 0.626 6.334 1.3890 1.1414 2.6147 280TIP3 H217885 5.907 0.544 6.439 -0.6255 -1.2086 -0.4442 281TIP3 OH217886 5.905 2.274 1.353 0.4560 -0.1019 0.4093 281TIP3 H117887 5.971 2.254 1.287 -0.9124 0.5535 -1.2287 281TIP3 H217888 5.912 2.203 1.417 0.5381 -1.8455 -1.4404 282TIP3 OH217889 6.084 2.901 0.444 0.3141 -0.1512 -0.5692 282TIP3 H117890 6.097 2.977 0.387 -3.4855 0.6427 -0.6600 282TIP3 H217891 6.075 2.939 0.532 -1.8587 -0.3499 -0.6496 283TIP3 OH217892 0.608 4.508 0.141 0.3101 -0.4560 -0.3240 283TIP3 H117893 0.637 4.594 0.173 -1.1126 -0.8756 2.4153 283TIP3 H217894 0.536 4.485 0.199 1.2483 -3.9547 -0.3756 284TIP3 OH217895 2.056 0.739 2.021 0.0261 -0.0507 0.2887 284TIP3 H117896 2.036 0.656 2.065 0.4805 0.1105 0.8125 284TIP3 H217897 1.974 0.763 1.977 -0.0530 -0.8669 -0.0227 285TIP3 OH217898 0.633 2.923 7.131 0.3613 -0.1999 -0.2578 285TIP3 H117899 0.602 2.898 7.218 -0.9283 -1.0135 -0.9157 285TIP3 H217900 0.675 2.844 7.097 0.1059 -0.1529 -0.6926 286TIP3 OH217901 0.253 2.395 0.875 0.0981 0.2104 -0.0300 286TIP3 H117902 0.223 2.342 0.801 0.9753 -1.8086 0.9636 286TIP3 H217903 0.345 2.412 0.857 0.0316 0.6729 0.0647 287TIP3 OH217904 6.096 0.927 2.140 -0.4527 -0.0182 -0.4061 287TIP3 H117905 6.126 0.837 2.153 0.0744 0.4238 2.0257 287TIP3 H217906 6.001 0.920 2.134 -0.3511 -0.8218 -1.2991 288TIP3 OH217907 5.827 5.627 7.411 -0.3715 -0.2652 0.7208 288TIP3 H117908 5.858 5.680 7.485 -0.6576 2.6790 -1.1142 288TIP3 H217909 5.891 5.643 7.342 -1.4831 -0.8414 -0.4790 289TIP3 OH217910 3.219 1.584 5.760 -0.1887 -0.1152 -0.2430 289TIP3 H117911 3.209 1.605 5.667 -0.3446 1.0450 0.0231 289TIP3 H217912 3.140 1.617 5.801 0.6013 0.8862 0.5386 290TIP3 OH217913 2.660 4.012 6.959 -0.2090 0.3074 0.4180 290TIP3 H117914 2.702 4.002 6.874 0.8304 0.4772 0.8818 290TIP3 H217915 2.642 3.922 6.988 -1.5488 0.2860 -0.4243 291TIP3 OH217916 5.744 6.208 1.564 0.0018 0.2433 -0.6865 291TIP3 H117917 5.754 6.184 1.472 -1.5942 0.6955 -0.9927 291TIP3 H217918 5.742 6.303 1.565 1.0615 0.2831 -0.0407 292TIP3 OH217919 0.062 3.262 7.275 -0.5300 -0.1752 0.2755 292TIP3 H117920 0.120 3.309 7.215 -0.3648 -0.8146 -0.0758 292TIP3 H217921 0.120 3.231 7.345 -0.7099 0.5049 0.7366 293TIP3 OH217922 2.753 3.236 7.313 0.3929 0.0877 0.6242 293TIP3 H117923 2.766 3.232 7.218 0.6670 -0.1527 0.6719 293TIP3 H217924 2.659 3.220 7.324 -0.0514 2.1924 0.2625 294TIP3 OH217925 2.850 4.409 6.748 -0.4809 0.0800 -0.6080 294TIP3 H117926 2.915 4.467 6.709 -2.1498 0.7730 -2.4742 294TIP3 H217927 2.856 4.329 6.695 -0.5341 -0.1929 -0.2030 295TIP3 OH217928 1.716 1.759 7.422 0.4190 0.2489 0.1626 295TIP3 H117929 1.790 1.706 7.452 0.3569 0.0292 -0.0696 295TIP3 H217930 1.757 1.838 7.384 0.4714 0.9001 1.5212 296TIP3 OH217931 1.392 0.616 5.957 0.7187 -0.0440 -0.0745 296TIP3 H117932 1.429 0.545 6.010 0.5713 2.1312 3.2171 296TIP3 H217933 1.463 0.679 5.948 -0.4718 1.6858 1.6489 297TIP3 OH217934 0.414 5.069 6.800 0.4653 -0.2867 -0.4840 297TIP3 H117935 0.429 5.062 6.895 0.1210 0.3436 -0.3777 297TIP3 H217936 0.349 5.002 6.780 -1.8680 1.6048 0.2886 298TIP3 OH217937 5.412 5.995 0.460 -0.1572 0.6420 -0.0203 298TIP3 H117938 5.338 5.986 0.520 0.4294 0.3975 0.6930 298TIP3 H217939 5.406 6.085 0.428 -1.8366 0.0543 -1.4575 299TIP3 OH217940 5.369 5.100 1.336 -0.1528 -0.0434 0.1743 299TIP3 H117941 5.426 5.053 1.398 1.5326 1.4310 -0.1696 299TIP3 H217942 5.352 5.037 1.266 -1.0259 -1.3131 1.4620 300TIP3 OH217943 1.534 4.707 7.232 0.6759 -0.0162 -0.0746 300TIP3 H117944 1.580 4.780 7.190 -0.3781 1.4781 1.2464 300TIP3 H217945 1.513 4.647 7.160 0.5549 1.5339 -1.3835 301TIP3 OH217946 3.343 3.633 6.246 -0.0526 0.2619 -0.6645 301TIP3 H117947 3.252 3.609 6.264 -0.4691 1.6474 -0.8213 301TIP3 H217948 3.389 3.617 6.329 -1.1303 2.6489 0.4993 302TIP3 OH217949 2.660 3.719 7.018 0.1517 0.6037 -0.0120 302TIP3 H117950 2.582 3.687 6.973 0.2515 0.4768 -0.0968 302TIP3 H217951 2.672 3.659 7.092 -0.0390 0.8405 0.2112 303TIP3 OH217952 4.159 6.055 7.276 -0.7044 -0.2800 0.6173 303TIP3 H117953 4.094 5.997 7.314 -0.7852 0.1064 1.0771 303TIP3 H217954 4.236 6.000 7.263 -0.7237 -0.4490 1.2018 304TIP3 OH217955 0.904 2.348 1.345 0.4293 0.2268 0.4304 304TIP3 H117956 0.890 2.422 1.285 0.2677 1.1897 1.6269 304TIP3 H217957 0.995 2.322 1.330 0.2363 0.0897 -0.6093 305TIP3 OH217958 3.354 2.290 0.167 -0.4765 -0.1956 -1.0610 305TIP3 H117959 3.306 2.350 0.224 -0.7322 -0.1015 -1.3717 305TIP3 H217960 3.440 2.283 0.207 -0.1625 1.0325 -1.4725 306TIP3 OH217961 3.038 2.796 7.308 0.1864 -0.1341 0.2234 306TIP3 H117962 3.095 2.826 7.237 -0.5699 0.2416 -0.2410 306TIP3 H217963 3.098 2.778 7.381 1.0966 -1.5654 -0.8246 307TIP3 OH217964 6.242 4.642 1.499 -0.2340 0.3642 0.3614 307TIP3 H117965 6.224 4.633 1.405 1.7777 -1.4615 0.0767 307TIP3 H217966 6.159 4.671 1.536 -1.4801 -0.2080 -1.7913 308TIP3 OH217967 1.225 1.689 0.976 0.4751 -0.0097 0.0952 308TIP3 H117968 1.169 1.766 0.966 0.4650 0.1925 1.5793 308TIP3 H217969 1.314 1.722 0.965 0.4200 0.0455 -0.1882 309TIP3 OH217970 5.447 2.584 6.339 -0.8125 -0.5311 0.3167 309TIP3 H117971 5.445 2.670 6.298 1.2013 -1.2721 -1.5425 309TIP3 H217972 5.401 2.527 6.277 0.7263 -1.3495 -0.1219 310TIP3 OH217973 4.974 4.014 0.177 -0.1811 -0.2814 -0.3801 310TIP3 H117974 4.887 4.046 0.153 0.1607 2.5031 1.5606 310TIP3 H217975 5.019 4.002 0.094 -0.9495 2.9506 -1.4225 311TIP3 OH217976 5.459 0.097 7.174 0.1563 0.3155 0.0555 311TIP3 H117977 5.523 0.095 7.103 -0.5571 3.9894 -0.8977 311TIP3 H217978 5.494 0.160 7.237 -0.6491 -0.6379 1.5323 312TIP3 OH217979 3.686 4.342 6.475 0.7867 0.0085 -0.5825 312TIP3 H117980 3.663 4.417 6.529 0.4546 -0.7805 0.4232 312TIP3 H217981 3.780 4.329 6.489 0.7385 -0.0785 -0.3260 313TIP3 OH217982 0.800 3.804 0.700 0.2555 0.6792 -0.1495 313TIP3 H117983 0.738 3.761 0.641 0.2682 0.7957 -0.2465 313TIP3 H217984 0.866 3.841 0.642 0.4373 0.5226 -0.0442 314TIP3 OH217985 3.402 0.872 5.898 0.2909 -0.8096 -0.2626 314TIP3 H117986 3.462 0.945 5.887 1.1449 -1.1600 1.5376 314TIP3 H217987 3.319 0.912 5.923 0.1647 -0.3864 -1.3240 315TIP3 OH217988 3.478 2.787 7.508 0.1664 -0.1150 -0.1044 315TIP3 H117989 3.407 2.810 0.043 0.0362 -0.2960 -0.1898 315TIP3 H217990 3.498 2.870 7.463 1.5599 0.4974 1.5224 316TIP3 OH217991 0.702 5.218 1.126 -0.2085 -0.2848 0.3644 316TIP3 H117992 0.797 5.207 1.118 -0.3639 -0.9437 -0.7266 316TIP3 H217993 0.671 5.136 1.165 -0.2607 0.2299 1.4521 317TIP3 OH217994 3.352 5.595 1.193 -0.2137 -0.3301 0.1349 317TIP3 H117995 3.334 5.528 1.258 0.1328 -1.1765 -0.6251 317TIP3 H217996 3.438 5.574 1.158 -0.1548 0.4278 -0.2179 318TIP3 OH217997 5.409 4.808 0.890 -0.4250 0.0654 -0.0058 318TIP3 H117998 5.482 4.747 0.876 -0.3333 0.1681 0.0207 318TIP3 H217999 5.347 4.787 0.821 0.3439 1.0595 -1.0307 319TIP3 OH218000 5.795 4.747 2.174 -0.1128 -0.0598 0.1696 319TIP3 H118001 5.889 4.765 2.182 -0.0186 -0.6686 0.5004 319TIP3 H218002 5.773 4.698 2.253 -0.5326 -0.6313 -0.2882 320TIP3 OH218003 5.544 3.331 0.423 0.0050 0.0080 0.4697 320TIP3 H118004 5.507 3.305 0.338 -0.9739 -1.8395 1.4142 320TIP3 H218005 5.635 3.300 0.420 -0.5652 -1.7999 0.7818 321TIP3 OH218006 3.726 1.281 7.440 0.0410 0.4523 0.3858 321TIP3 H118007 3.761 1.332 7.513 -0.2586 -0.1967 0.9953 321TIP3 H218008 3.765 1.194 7.451 -0.1523 0.2990 -0.1178 322TIP3 OH218009 6.050 3.517 0.000 -0.0044 -0.6591 -0.2809 322TIP3 H118010 6.025 3.585 7.462 -2.3337 -0.6984 0.4856 322TIP3 H218011 5.997 3.441 7.501 1.4015 -1.7279 -0.1627 323TIP3 OH218012 3.382 3.146 1.152 0.2755 0.1318 -0.4208 323TIP3 H118013 3.442 3.113 1.219 0.2709 1.5012 0.2921 323TIP3 H218014 3.325 3.071 1.132 2.1311 -1.1815 -1.0553 324TIP3 OH218015 1.691 5.976 1.004 0.0742 0.7847 -0.2200 324TIP3 H118016 1.756 5.933 1.060 0.3465 2.9946 1.2490 324TIP3 H218017 1.740 6.041 0.955 -0.8535 1.8079 0.1760 325TIP3 OH218018 4.488 2.261 7.459 -0.4139 -0.1894 0.5495 325TIP3 H118019 4.479 2.316 0.012 0.4885 1.6204 -0.5415 325TIP3 H218020 4.571 2.288 7.420 -0.2572 -1.9054 -0.4166 326TIP3 OH218021 6.380 2.788 6.957 -0.8551 0.3726 -0.0308 326TIP3 H118022 6.313 2.742 6.906 -0.5185 2.2006 -2.2938 326TIP3 H218023 6.331 2.833 7.026 -1.6234 -0.3344 -0.1005 327TIP3 OH218024 4.941 1.506 7.092 -0.7419 -0.5158 0.5347 327TIP3 H118025 4.971 1.442 7.026 1.0203 0.5405 0.2579 327TIP3 H218026 4.979 1.589 7.064 -0.1474 0.0195 2.7440 328TIP3 OH218027 3.893 2.020 0.678 0.0375 0.0796 0.2955 328TIP3 H118028 3.988 2.029 0.686 0.5806 -2.2369 -2.0390 328TIP3 H218029 3.864 1.995 0.765 1.9046 -1.2009 0.6169 329TIP3 OH218030 1.555 3.799 7.037 0.2402 0.1696 0.3452 329TIP3 H118031 1.535 3.715 7.078 2.4663 -0.3928 0.4101 329TIP3 H218032 1.625 3.836 7.090 0.0860 1.5467 -0.3506 330TIP3 OH218033 2.613 3.250 6.334 0.2095 -0.5740 -0.3896 330TIP3 H118034 2.618 3.337 6.295 0.4230 0.3841 1.6053 330TIP3 H218035 2.693 3.243 6.388 -0.9717 -0.9617 1.4084 331TIP3 OH218036 0.142 5.627 4.906 0.1757 -0.0339 0.4576 331TIP3 H118037 0.085 5.694 4.944 0.0773 0.2602 -0.1904 331TIP3 H218038 0.123 5.630 4.812 -0.4843 -1.6031 0.5198 332TIP3 OH218039 0.409 1.247 0.236 0.6344 0.0091 -0.3610 332TIP3 H118040 0.431 1.269 0.326 1.5507 1.5187 -0.9268 332TIP3 H218041 0.349 1.173 0.244 -0.8597 1.3220 1.5709 333TIP3 OH218042 1.147 0.215 5.753 -0.0840 0.1907 -1.1530 333TIP3 H118043 1.174 0.169 5.674 -2.1215 -0.4321 -1.5533 333TIP3 H218044 1.161 0.308 5.733 1.6256 -0.0781 -1.3198 334TIP3 OH218045 2.402 3.703 5.500 0.3880 0.5537 -0.6385 334TIP3 H118046 2.330 3.674 5.445 0.1713 0.5844 -0.3687 334TIP3 H218047 2.371 3.784 5.540 1.2778 1.6244 -2.0026 335TIP3 OH218048 1.535 5.312 0.445 -0.5589 -0.4081 0.8455 335TIP3 H118049 1.530 5.352 0.532 -2.3550 -1.3451 1.2134 335TIP3 H218050 1.527 5.386 0.385 -0.5992 0.1140 1.4787 336TIP3 OH218051 5.786 1.314 5.974 0.3788 0.5024 0.1964 336TIP3 H118052 5.794 1.399 5.931 1.9848 -0.4257 -1.4735 336TIP3 H218053 5.733 1.261 5.914 2.0790 -0.6094 -0.3846 337TIP3 OH218054 0.925 2.661 7.023 -0.2886 -0.2772 0.5769 337TIP3 H118055 0.977 2.608 7.083 1.5998 1.2253 0.3678 337TIP3 H218056 0.834 2.639 7.044 0.3766 -2.1849 1.7231 338TIP3 OH218057 2.371 4.459 5.733 0.3739 -0.4555 0.3558 338TIP3 H118058 2.376 4.549 5.701 1.0144 -0.8433 -0.7070 338TIP3 H218059 2.342 4.466 5.824 1.0300 0.8566 0.4793 339TIP3 OH218060 1.642 3.635 0.374 0.7348 -0.0022 -0.4037 339TIP3 H118061 1.697 3.557 0.366 1.9610 0.9802 -2.1268 339TIP3 H218062 1.657 3.665 0.463 0.3286 -1.6410 0.2568 340TIP3 OH218063 3.855 5.342 6.971 -0.0621 0.0486 0.3877 340TIP3 H118064 3.906 5.280 7.024 1.0438 1.1733 0.7049 340TIP3 H218065 3.848 5.300 6.886 0.1302 -0.7827 0.7688 341TIP3 OH218066 6.446 1.140 0.506 0.4143 -0.0740 0.2480 341TIP3 H118067 6.409 1.146 0.418 -1.8116 -0.7322 1.0525 341TIP3 H218068 6.485 1.053 0.510 -0.2271 -0.3678 0.1666 342TIP3 OH218069 3.538 0.856 0.154 -0.4215 0.2792 0.4642 342TIP3 H118070 3.493 0.773 0.172 0.3532 0.0232 1.3013 342TIP3 H218071 3.548 0.857 0.058 0.3145 -1.0116 0.4990 343TIP3 OH218072 1.499 6.242 6.643 0.3290 0.2771 0.0599 343TIP3 H118073 1.533 6.166 6.594 0.9049 0.1171 0.6908 343TIP3 H218074 1.578 6.291 6.668 0.1669 -0.4586 2.1521 344TIP3 OH218075 0.349 2.790 5.671 -0.2056 -0.6704 0.0594 344TIP3 H118076 0.410 2.802 5.598 -0.2444 -0.3096 0.0874 344TIP3 H218077 0.279 2.736 5.634 -1.0979 0.9108 -0.6808 345TIP3 OH218078 3.610 4.075 7.283 0.0240 -0.1374 0.0785 345TIP3 H118079 3.591 4.000 7.339 -0.0758 0.4508 0.8505 345TIP3 H218080 3.540 4.074 7.218 0.9188 -1.6405 -0.9190 346TIP3 OH218081 5.493 4.531 2.222 0.0131 -0.0282 0.1533 346TIP3 H118082 5.528 4.448 2.191 -0.6129 0.4490 -1.9853 346TIP3 H218083 5.398 4.519 2.219 -0.0750 0.2021 1.5222 347TIP3 OH218084 5.075 3.369 5.563 0.0871 0.3148 -0.3205 347TIP3 H118085 5.049 3.455 5.597 -1.7228 -1.3833 3.1321 347TIP3 H218086 5.005 3.345 5.502 1.9135 2.2049 -3.4014 348TIP3 OH218087 1.474 6.131 1.112 0.2910 0.9594 -0.5710 348TIP3 H118088 1.420 6.056 1.136 0.7573 0.8555 0.2006 348TIP3 H218089 1.561 6.092 1.094 0.0898 1.0929 -1.9781 349TIP3 OH218090 1.540 0.929 0.312 -0.6320 0.4080 -0.0564 349TIP3 H118091 1.603 0.928 0.239 -0.3150 -0.8696 0.2069 349TIP3 H218092 1.560 1.009 0.359 0.4395 0.3122 -0.3033 350TIP3 OH218093 1.499 1.649 1.256 -0.5590 0.3745 -0.1950 350TIP3 H118094 1.465 1.693 1.334 -0.7685 -0.7555 0.3849 350TIP3 H218095 1.452 1.565 1.254 0.4010 -0.1719 -0.7843 351TIP3 OH218096 4.022 2.681 0.821 0.0922 0.0056 0.2751 351TIP3 H118097 3.963 2.652 0.751 0.4618 1.1039 -0.5153 351TIP3 H218098 3.996 2.772 0.838 1.9605 0.7416 -0.5592 352TIP3 OH218099 0.321 6.131 1.189 -0.6181 0.2669 -0.3915 352TIP3 H118100 0.386 6.071 1.226 -0.5235 1.8770 2.2810 352TIP3 H218101 0.372 6.207 1.161 -1.0615 0.3850 -0.8894 353TIP3 OH218102 1.670 1.008 6.273 0.1586 0.2552 0.1382 353TIP3 H118103 1.627 1.014 6.188 0.6494 0.6395 -0.0819 353TIP3 H218104 1.598 0.997 6.335 -0.3802 2.1214 -0.0918 354TIP3 OH218105 4.994 4.675 5.635 0.1044 0.7785 -0.0847 354TIP3 H118106 5.047 4.596 5.650 0.0998 0.9818 1.0532 354TIP3 H218107 5.058 4.745 5.626 0.1281 0.6007 -1.5260 355TIP3 OH218108 2.180 0.071 6.580 -0.9509 0.2853 0.3470 355TIP3 H118109 2.239 0.000 6.555 -1.5732 -0.2549 0.3764 355TIP3 H218110 2.094 0.029 6.588 -1.4177 1.1302 -0.0905 356TIP3 OH218111 0.496 5.593 7.339 0.5236 1.0067 -0.2307 356TIP3 H118112 0.474 5.636 7.256 0.4461 0.2645 -0.6013 356TIP3 H218113 0.463 5.653 7.406 -0.3485 1.1233 -0.7454 357TIP3 OH218114 3.396 1.030 0.705 0.1594 0.5630 -0.2992 357TIP3 H118115 3.362 0.985 0.782 1.4287 0.3787 0.1873 357TIP3 H218116 3.387 0.967 0.634 -1.1260 0.7758 -0.3555 358TIP3 OH218117 4.038 3.177 0.913 -0.1358 0.5185 -0.4487 358TIP3 H118118 4.033 3.156 0.819 -0.7736 -1.0862 -0.0756 358TIP3 H218119 3.972 3.245 0.925 -0.3729 0.4048 -1.0655 359TIP3 OH218120 6.428 3.206 0.397 0.5198 0.8396 -0.0161 359TIP3 H118121 6.418 3.300 0.386 2.6243 1.0554 -0.6421 359TIP3 H218122 6.420 3.191 0.491 -0.0007 1.6152 0.0679 360TIP3 OH218123 0.417 4.437 6.993 -0.6026 -0.4961 0.0955 360TIP3 H118124 0.510 4.434 6.971 -0.4297 2.2604 0.1346 360TIP3 H218125 0.403 4.359 7.047 0.9609 -2.5772 -2.2489 361TIP3 OH218126 4.500 2.948 6.371 -0.3296 -0.4715 -0.1658 361TIP3 H118127 4.577 2.920 6.320 0.0380 0.9125 -0.4090 361TIP3 H218128 4.532 3.021 6.424 -1.4806 0.1380 -0.2863 362TIP3 OH218129 2.940 6.115 1.182 0.0758 0.8896 0.3001 362TIP3 H118130 2.858 6.109 1.134 -0.4432 -4.1783 1.2149 362TIP3 H218131 2.928 6.187 1.244 -3.8006 0.2341 0.5285 363TIP3 OH218132 3.676 3.051 0.603 -0.2121 -0.5807 0.1199 363TIP3 H118133 3.705 3.129 0.555 -0.4331 -0.7829 -0.3491 363TIP3 H218134 3.595 3.078 0.646 0.1827 -0.2852 0.7011 364TIP3 OH218135 2.655 4.349 7.263 0.2320 0.5954 -0.2683 364TIP3 H118136 2.690 4.286 7.200 0.3373 0.0474 0.3304 364TIP3 H218137 2.730 4.405 7.284 0.8483 -0.6770 1.1364 365TIP3 OH218138 4.525 5.509 1.813 0.5672 0.2035 0.0283 365TIP3 H118139 4.505 5.596 1.846 1.5102 0.5592 -0.2929 365TIP3 H218140 4.621 5.506 1.811 0.5389 -0.7293 -0.2495 366TIP3 OH218141 0.692 2.621 7.337 -0.4321 -0.2399 -0.8773 366TIP3 H118142 0.669 2.619 7.244 0.0751 0.6634 -1.0283 366TIP3 H218143 0.637 2.553 7.377 -0.9584 -0.3446 -1.7644 367TIP3 OH218144 4.983 1.218 0.758 0.1152 -0.0493 0.2888 367TIP3 H118145 4.927 1.257 0.692 0.0462 -0.0973 0.3190 367TIP3 H218146 4.929 1.151 0.800 0.7041 -1.2849 -0.8407 368TIP3 OH218147 2.124 1.780 7.411 0.4570 0.9593 0.1874 368TIP3 H118148 2.184 1.706 7.413 0.0567 0.5884 -0.8297 368TIP3 H218149 2.125 1.809 7.319 -0.5170 1.2585 0.2561 369TIP3 OH218150 2.346 6.414 1.153 0.6423 -0.0802 0.4556 369TIP3 H118151 2.386 6.433 1.068 1.1930 -0.7853 0.5501 369TIP3 H218152 2.386 6.332 1.181 1.3461 0.7352 1.9546 370TIP3 OH218153 0.200 4.117 6.702 -0.6824 -0.7825 0.3972 370TIP3 H118154 0.198 4.022 6.708 0.2879 -1.0627 -2.2176 370TIP3 H218155 0.290 4.141 6.723 -1.1209 -0.3105 1.8653 371TIP3 OH218156 4.155 1.053 0.265 -0.6446 -0.3058 -0.3130 371TIP3 H118157 4.093 0.994 0.222 -1.8617 -0.5933 1.6965 371TIP3 H218158 4.237 1.042 0.217 -1.0913 -2.9391 -0.5840 372TIP3 OH218159 6.420 6.140 5.692 -0.4816 -0.0460 -0.4378 372TIP3 H118160 6.387 6.094 5.769 0.4011 -0.7152 -0.4417 372TIP3 H218161 6.362 6.111 5.621 -2.2884 1.7700 0.2020 373TIP3 OH218162 6.329 3.108 0.135 -0.6217 0.2670 -0.1936 373TIP3 H118163 6.344 3.160 0.215 1.2806 -0.6193 0.0829 373TIP3 H218164 6.247 3.062 0.152 -1.9779 2.5368 -0.1364 374TIP3 OH218165 0.758 5.767 5.628 -0.3556 -0.2449 -0.1375 374TIP3 H118166 0.723 5.856 5.624 0.7774 0.1644 -2.5462 374TIP3 H218167 0.689 5.712 5.591 -0.2093 -0.0774 -0.6541 375TIP3 OH218168 2.195 2.129 5.547 -0.5295 -0.3468 -0.2722 375TIP3 H118169 2.266 2.068 5.526 -0.5337 0.2160 -2.1409 375TIP3 H218170 2.239 2.212 5.563 -0.4340 -0.9356 3.2858 376TIP3 OH218171 6.336 2.212 2.211 0.1184 0.2254 -0.0400 376TIP3 H118172 6.364 2.123 2.188 -0.2389 -0.3580 1.6588 376TIP3 H218173 6.267 2.200 2.277 -0.5956 1.7532 -0.4464 377TIP3 OH218174 6.253 2.546 6.228 0.1618 -0.3074 0.2482 377TIP3 H118175 6.179 2.562 6.169 -0.4317 -0.4655 0.9312 377TIP3 H218176 6.215 2.550 6.315 1.2813 1.4228 0.7129 378TIP3 OH218177 4.850 4.506 6.684 -0.1112 0.5601 0.2915 378TIP3 H118178 4.767 4.525 6.728 0.0995 -0.3848 1.1329 378TIP3 H218179 4.846 4.556 6.603 -1.7877 0.0296 0.0115 379TIP3 OH218180 5.287 0.251 1.151 -0.0736 0.1734 0.4637 379TIP3 H118181 5.369 0.210 1.125 -0.0647 0.9656 -0.9245 379TIP3 H218182 5.227 0.179 1.168 0.4966 -0.4176 0.0010 380TIP3 OH218183 2.048 1.509 6.423 0.1702 0.8348 0.1229 380TIP3 H118184 2.014 1.510 6.333 -0.8581 1.4407 0.4975 380TIP3 H218185 1.977 1.546 6.475 1.5405 2.4804 0.9084 381TIP3 OH218186 0.853 0.876 5.776 -0.1296 0.4562 -0.8080 381TIP3 H118187 0.824 0.960 5.742 1.1810 0.6318 -1.5383 381TIP3 H218188 0.819 0.811 5.714 -1.7510 0.3528 0.1391 382TIP3 OH218189 6.199 1.711 0.720 -0.3542 -0.0810 0.1332 382TIP3 H118190 6.206 1.622 0.684 -1.3556 -0.5800 1.0801 382TIP3 H218191 6.249 1.708 0.801 -1.1710 -0.0708 0.6492 383TIP3 OH218192 3.496 0.892 0.418 -0.2661 0.2583 -0.2779 383TIP3 H118193 3.530 0.981 0.429 1.7414 -0.6776 1.7559 383TIP3 H218194 3.506 0.873 0.325 -1.5787 2.4168 -0.9336 384TIP3 OH218195 1.598 3.977 0.458 -0.0956 -0.3768 -0.0853 384TIP3 H118196 1.582 4.071 0.465 2.0141 0.1211 -1.0821 384TIP3 H218197 1.521 3.936 0.498 -1.2711 1.7500 -0.0323 385TIP3 OH218198 2.143 3.231 1.452 0.0558 -0.4743 0.0931 385TIP3 H118199 2.140 3.198 1.542 -0.5042 0.4895 0.4497 385TIP3 H218200 2.123 3.156 1.397 0.4070 -1.0768 0.7732 386TIP3 OH218201 4.623 1.840 7.156 0.3916 -0.0552 -0.1056 386TIP3 H118202 4.570 1.905 7.202 1.2747 -0.8823 2.2351 386TIP3 H218203 4.559 1.788 7.107 -0.9258 -0.5309 1.9938 387TIP3 OH218204 6.443 5.994 1.570 -0.3034 -0.6773 -0.4847 387TIP3 H118205 0.018 5.959 1.632 -1.8673 -1.3557 0.8484 387TIP3 H218206 6.460 6.088 1.568 0.6279 -0.8260 -0.0397 388TIP3 OH218207 6.320 2.706 7.483 -0.3630 0.4772 -0.0126 388TIP3 H118208 6.341 2.789 7.525 -0.9070 0.2909 0.6556 388TIP3 H218209 6.394 2.689 7.425 -0.1658 1.3368 -0.0267 389TIP3 OH218210 1.759 3.505 0.859 -0.0021 -0.8563 0.2209 389TIP3 H118211 1.665 3.511 0.880 0.1993 -0.0129 0.9278 389TIP3 H218212 1.764 3.531 0.767 -0.2879 0.7771 0.6306 390TIP3 OH218213 2.284 4.386 6.227 0.5553 0.1848 -0.4245 390TIP3 H118214 2.234 4.467 6.219 0.7327 0.2682 -0.7290 390TIP3 H218215 2.238 4.335 6.293 0.1728 0.3374 -0.5702 391TIP3 OH218216 0.331 6.128 0.753 0.1640 -0.7682 -0.0339 391TIP3 H118217 0.321 6.127 0.658 -0.2435 0.9665 -0.0361 391TIP3 H218218 0.349 6.220 0.774 0.8010 -1.2250 1.5137 392TIP3 OH218219 2.505 0.135 7.410 0.6094 -0.5387 0.1693 392TIP3 H118220 2.557 0.129 7.330 -4.0307 1.9697 -3.6020 392TIP3 H218221 2.473 0.046 7.424 0.6185 -0.8411 -1.5418 393TIP3 OH218222 1.468 1.490 0.044 0.0174 -0.1159 0.3366 393TIP3 H118223 1.533 1.429 0.009 0.6678 1.5527 -1.5996 393TIP3 H218224 1.519 1.562 0.079 -0.7561 0.0976 1.0527 394TIP3 OH218225 2.370 6.250 6.096 0.2920 -0.1258 -0.5482 394TIP3 H118226 2.314 6.307 6.149 0.7242 0.9355 -1.1964 394TIP3 H218227 2.321 6.238 6.015 0.5309 -0.0677 -0.7013 395TIP3 OH218228 2.860 3.989 5.546 0.2983 0.6600 -0.0610 395TIP3 H118229 2.903 4.004 5.631 1.4867 -1.0729 -0.3064 395TIP3 H218230 2.774 3.954 5.569 -1.1347 4.0852 0.4367 396TIP3 OH218231 1.946 1.277 1.031 -0.1342 -0.5086 0.4336 396TIP3 H118232 1.902 1.210 1.083 -0.4265 -0.4174 0.3045 396TIP3 H218233 1.888 1.292 0.956 0.5677 -1.0812 -0.2498 397TIP3 OH218234 5.102 1.214 6.597 -0.2310 -0.0202 0.0316 397TIP3 H118235 5.197 1.206 6.582 0.0556 -0.3958 1.8657 397TIP3 H218236 5.079 1.134 6.644 -1.1354 0.8441 1.0991 398TIP3 OH218237 4.502 2.487 7.232 0.1428 0.6001 -0.5471 398TIP3 H118238 4.586 2.443 7.226 -0.0786 -0.0309 0.6785 398TIP3 H218239 4.503 2.530 7.318 -0.6571 0.8541 -0.6521 399TIP3 OH218240 4.472 4.155 6.511 -0.0474 -0.1207 0.1001 399TIP3 H118241 4.471 4.161 6.607 -0.5630 1.0541 0.0372 399TIP3 H218242 4.478 4.246 6.481 -0.9137 -0.3914 -0.9839 400TIP3 OH218243 5.507 2.508 7.127 -0.2347 0.1309 0.3840 400TIP3 H118244 5.579 2.466 7.081 -0.3256 -0.4122 0.7264 400TIP3 H218245 5.434 2.507 7.065 -0.5212 -1.0918 0.7002 401TIP3 OH218246 0.447 4.571 6.403 -0.1167 -0.7114 -0.1019 401TIP3 H118247 0.410 4.646 6.448 0.4780 -0.3534 -0.1984 401TIP3 H218248 0.406 4.573 6.316 -1.7575 -1.7852 0.6192 402TIP3 OH218249 5.994 2.363 6.226 0.6858 -0.4886 -0.4303 402TIP3 H118250 6.029 2.321 6.147 -1.1491 -3.2435 0.0826 402TIP3 H218251 5.899 2.358 6.215 0.3961 1.7674 0.6626 403TIP3 OH218252 2.050 5.472 1.661 -0.0334 -0.1132 0.3660 403TIP3 H118253 2.048 5.557 1.706 1.1952 -0.5431 1.2697 403TIP3 H218254 2.122 5.425 1.702 0.0990 -1.1328 -0.9815 404TIP3 OH218255 4.019 1.167 0.716 0.1671 0.4791 -0.2847 404TIP3 H118256 3.940 1.208 0.682 0.1544 0.7205 0.0397 404TIP3 H218257 4.073 1.151 0.638 -1.3908 -2.3598 -0.9408 405TIP3 OH218258 2.324 2.876 0.619 0.6474 0.2271 0.4673 405TIP3 H118259 2.375 2.951 0.651 0.7858 -0.5376 2.1119 405TIP3 H218260 2.390 2.810 0.598 0.4603 0.1402 0.1582 406TIP3 OH218261 3.324 5.694 7.271 -0.6972 -0.3133 0.4841 406TIP3 H118262 3.392 5.760 7.283 -0.3368 -0.4925 -0.4505 406TIP3 H218263 3.327 5.641 7.350 0.1182 -0.1967 0.5337 407TIP3 OH218264 4.978 6.488 0.774 -0.2129 0.3327 -0.2943 407TIP3 H118265 4.899 0.010 0.828 -0.3776 -0.5313 -0.3535 407TIP3 H218266 4.958 0.045 0.693 -0.1328 1.2696 0.1934 408TIP3 OH218267 3.155 5.082 1.418 0.4925 -0.1225 -0.1488 408TIP3 H118268 3.101 5.146 1.464 1.8473 1.2371 -0.3552 408TIP3 H218269 3.242 5.122 1.415 0.9204 -1.0486 -2.0945 409TIP3 OH218270 5.165 1.302 5.830 -0.3886 -0.2537 0.2017 409TIP3 H118271 5.114 1.251 5.767 -0.6832 -1.6999 1.5301 409TIP3 H218272 5.235 1.243 5.857 -1.0131 -0.1647 2.1474 410TIP3 OH218273 3.147 6.010 0.292 0.2831 0.3375 0.3584 410TIP3 H118274 3.071 6.047 0.337 1.2444 0.7918 1.6889 410TIP3 H218275 3.210 6.082 0.289 1.5135 -0.6403 1.3811 411TIP3 OH218276 0.486 4.573 0.506 0.2576 0.2783 -0.0890 411TIP3 H118277 0.458 4.540 0.591 0.3567 -0.1260 -0.2137 411TIP3 H218278 0.497 4.667 0.520 0.4679 0.1866 0.4032 412TIP3 OH218279 6.454 1.500 0.504 -0.1884 0.3329 0.1272 412TIP3 H118280 6.392 1.451 0.558 0.6110 -1.9806 -0.9078 412TIP3 H218281 0.045 1.447 0.506 -0.1224 0.0729 -3.2739 413TIP3 OH218282 2.535 2.115 5.626 0.4825 0.6367 0.3701 413TIP3 H118283 2.501 2.028 5.644 -1.5098 1.1487 -0.5652 413TIP3 H218284 2.595 2.103 5.552 1.0871 -0.0635 0.9612 414TIP3 OH218285 2.673 1.507 0.999 0.0719 0.3517 -0.3301 414TIP3 H118286 2.671 1.602 0.988 -1.5836 0.6071 1.7608 414TIP3 H218287 2.581 1.481 1.002 0.5050 -1.3401 -0.7911 415TIP3 OH218288 4.095 4.526 6.926 0.3205 -0.1656 -0.7616 415TIP3 H118289 4.010 4.482 6.935 0.4678 -0.4317 -0.6515 415TIP3 H218290 4.100 4.550 6.833 -1.0825 2.3329 -0.2906 416TIP3 OH218291 3.804 4.782 1.213 -0.0658 0.7107 -0.6586 416TIP3 H118292 3.781 4.748 1.127 1.3491 -0.7531 -0.5152 416TIP3 H218293 3.856 4.860 1.195 0.7612 0.0568 -1.1721 417TIP3 OH218294 1.814 4.774 1.000 0.0522 0.1512 -0.0253 417TIP3 H118295 1.852 4.804 0.917 0.4390 -0.3673 -0.0413 417TIP3 H218296 1.767 4.850 1.034 2.6016 1.3943 0.8997 418TIP3 OH218297 2.891 2.655 1.150 0.6637 -0.5454 0.5750 418TIP3 H118298 2.825 2.589 1.170 0.8443 -0.7947 0.3593 418TIP3 H218299 2.844 2.721 1.099 0.6318 -0.8378 0.2192 419TIP3 OH218300 3.971 4.141 0.704 0.5395 -0.2342 0.1696 419TIP3 H118301 4.031 4.172 0.636 2.2846 -2.1216 0.7425 419TIP3 H218302 3.884 4.156 0.668 1.2879 2.3385 -0.8277 420TIP3 OH218303 5.151 4.899 0.537 -0.7296 -0.8027 0.1417 420TIP3 H118304 5.108 4.905 0.451 -0.9340 -2.5769 0.0904 420TIP3 H218305 5.115 4.972 0.587 -2.4816 -1.2017 -0.4881 421TIP3 OH218306 5.844 2.538 1.703 0.5536 0.1005 0.7221 421TIP3 H118307 5.830 2.445 1.721 0.5915 0.0098 0.2873 421TIP3 H218308 5.891 2.570 1.780 0.5745 -0.2452 0.8563 422TIP3 OH218309 3.925 5.790 5.609 -0.1911 -0.3307 -0.3795 422TIP3 H118310 3.857 5.741 5.655 -1.0803 0.5778 -0.6845 422TIP3 H218311 3.881 5.825 5.532 -0.0811 2.3887 0.6915 423TIP3 OH218312 4.117 4.566 1.328 -0.1073 -0.6121 0.4822 423TIP3 H118313 4.029 4.529 1.331 -0.9506 0.7689 -2.7723 423TIP3 H218314 4.115 4.636 1.394 -1.1866 -1.0342 0.9270 424TIP3 OH218315 5.235 5.029 0.143 0.7616 0.0540 -0.2687 424TIP3 H118316 5.147 5.047 0.176 0.8160 -0.0887 -0.0484 424TIP3 H218317 5.293 5.046 0.217 1.0029 0.9892 -0.6560 425TIP3 OH218318 1.739 1.380 7.498 0.1661 -0.0336 0.0042 425TIP3 H118319 1.835 1.381 7.499 0.1727 -0.7343 0.2921 425TIP3 H218320 1.716 1.449 7.435 0.9019 -1.4112 -1.8630 426TIP3 OH218321 3.757 0.256 6.729 0.6976 -0.2378 -0.2374 426TIP3 H118322 3.846 0.226 6.711 0.5404 0.0283 -1.5653 426TIP3 H218323 3.748 0.249 6.824 1.6795 -1.5387 -0.2138 427TIP3 OH218324 3.751 1.550 0.382 -0.0979 0.1551 0.3229 427TIP3 H118325 3.737 1.630 0.434 -0.1374 1.2770 -1.3387 427TIP3 H218326 3.663 1.513 0.371 -0.4354 1.2707 -0.9825 428TIP3 OH218327 5.682 0.677 7.171 -0.0379 0.4980 -0.8071 428TIP3 H118328 5.777 0.668 7.184 -0.3550 -2.7677 0.0974 428TIP3 H218329 5.672 0.691 7.077 1.3445 2.3430 -0.7390 429TIP3 OH218330 1.260 5.206 2.236 0.3206 0.7195 0.2851 429TIP3 H118331 1.313 5.192 2.158 -0.2192 -0.0404 0.0422 429TIP3 H218332 1.184 5.256 2.206 -1.0195 -1.4477 -0.1748 430TIP3 OH218333 1.818 0.940 0.529 -0.3131 0.1813 -0.3272 430TIP3 H118334 1.816 1.009 0.462 0.0179 0.0873 -0.4395 430TIP3 H218335 1.853 0.864 0.483 -2.9977 -0.8294 -0.8784 431TIP3 OH218336 2.393 0.566 7.425 0.4283 0.3126 0.4230 431TIP3 H118337 2.379 0.477 7.457 2.5125 -0.5626 -0.9070 431TIP3 H218338 2.358 0.564 7.335 0.2390 0.9142 0.4834 432TIP3 OH218339 3.645 0.745 0.792 -0.2134 -0.3135 0.3463 432TIP3 H118340 3.711 0.676 0.791 0.4579 0.3153 0.5004 432TIP3 H218341 3.691 0.823 0.759 -0.9946 0.0299 0.0269 433TIP3 OH218342 6.463 3.021 6.469 0.0379 0.1616 0.2354 433TIP3 H118343 6.454 2.978 6.554 -0.4889 -1.6038 -0.6552 433TIP3 H218344 0.013 2.954 6.413 1.0797 1.5398 -0.7510 434TIP3 OH218345 0.769 0.906 6.935 -0.3008 -0.5209 0.0227 434TIP3 H118346 0.767 0.841 6.865 0.0220 -0.1986 -0.2863 434TIP3 H218347 0.803 0.859 7.011 0.7790 -0.4864 -0.4320 435TIP3 OH218348 1.660 3.545 6.219 0.2333 -0.2365 0.1499 435TIP3 H118349 1.706 3.629 6.214 0.1264 -0.0962 1.2226 435TIP3 H218350 1.658 3.524 6.312 -0.7424 -0.8682 0.0088 436TIP3 OH218351 5.951 5.611 5.912 0.0784 0.1226 -0.5585 436TIP3 H118352 5.863 5.595 5.879 0.6636 0.2111 -2.2991 436TIP3 H218353 5.987 5.524 5.928 -0.3894 0.0930 0.3909 437TIP3 OH218354 1.176 5.537 2.464 0.2435 0.6882 0.1268 437TIP3 H118355 1.125 5.459 2.442 -2.1439 2.5057 -1.2356 437TIP3 H218356 1.176 5.539 2.560 0.8530 -1.2241 0.2144 438TIP3 OH218357 5.297 0.676 6.937 0.6513 0.0983 0.2529 438TIP3 H118358 5.254 0.754 6.973 1.5882 0.9606 -0.4438 438TIP3 H218359 5.233 0.640 6.875 -0.7177 -1.0353 2.2193 439TIP3 OH218360 1.793 3.790 6.200 0.0506 0.2341 0.1749 439TIP3 H118361 1.758 3.838 6.276 -1.9240 0.0186 -0.5398 439TIP3 H218362 1.743 3.823 6.126 0.4770 -1.0657 -0.7219 440TIP3 OH218363 3.889 0.720 6.718 0.2018 -0.3629 -0.0467 440TIP3 H118364 3.841 0.639 6.701 -0.3178 0.0300 -0.4873 440TIP3 H218365 3.844 0.761 6.792 -0.2882 0.1111 -0.5963 441TIP3 OH218366 3.192 4.978 5.830 0.0206 -0.0572 -0.0692 441TIP3 H118367 3.135 5.050 5.859 -0.0945 0.9136 -2.4593 441TIP3 H218368 3.139 4.929 5.768 2.0496 1.8224 -3.6606 442TIP3 OH218369 1.371 2.546 0.611 0.2774 0.2402 0.0994 442TIP3 H118370 1.277 2.563 0.621 0.1373 -0.0547 -0.6743 442TIP3 H218371 1.392 2.490 0.686 -0.7454 -1.8486 -1.0527 443TIP3 OH218372 6.451 0.320 7.477 -0.5719 0.4846 0.3364 443TIP3 H118373 6.394 0.243 7.479 -0.6753 0.5773 1.5547 443TIP3 H218374 6.395 0.393 7.503 -0.1253 0.7389 0.5927 444TIP3 OH218375 5.964 6.057 0.890 -0.4205 -0.2175 0.4505 444TIP3 H118376 5.933 6.144 0.915 -2.5799 -0.2146 -1.9008 444TIP3 H218377 6.017 6.072 0.812 -2.6112 -1.0906 -1.3225 445TIP3 OH218378 0.408 0.208 6.139 0.1174 0.7941 0.6097 445TIP3 H118379 0.329 0.165 6.108 0.1687 1.0975 0.0510 445TIP3 H218380 0.471 0.197 6.067 0.2542 1.4497 0.6290 446TIP3 OH218381 1.480 4.036 5.863 0.0785 -0.1425 -0.9329 446TIP3 H118382 1.560 4.051 5.813 0.2028 0.3934 -0.5861 446TIP3 H218383 1.411 4.078 5.812 0.1931 0.3353 -0.7100 447TIP3 OH218384 5.548 1.861 7.331 -0.4083 0.8091 0.0460 447TIP3 H118385 5.513 1.858 7.420 1.0279 -0.6832 0.6189 447TIP3 H218386 5.639 1.889 7.342 -0.1478 0.3908 -0.9143 448TIP3 OH218387 5.827 5.433 1.525 -0.0972 0.1361 0.2233 448TIP3 H118388 5.776 5.502 1.567 -0.7164 0.6667 -1.3363 448TIP3 H218389 5.908 5.429 1.576 0.0055 2.0898 0.2872 449TIP3 OH218390 4.298 1.480 0.575 -0.4679 0.1775 -0.4514 449TIP3 H118391 4.253 1.522 0.649 2.4934 0.4898 1.3131 449TIP3 H218392 4.300 1.547 0.507 -3.2541 -0.1175 -0.9549 450TIP3 OH218393 5.864 0.389 0.726 -0.2437 -0.0051 0.0212 450TIP3 H118394 5.903 0.303 0.738 1.8252 0.7381 -0.9924 450TIP3 H218395 5.914 0.447 0.784 -0.6533 0.7726 -0.3871 451TIP3 OH218396 5.611 5.931 0.944 0.4408 0.6753 0.0011 451TIP3 H118397 5.575 5.872 1.011 -1.1327 1.2653 -0.2647 451TIP3 H218398 5.656 5.873 0.882 -1.7557 -0.4173 -0.6957 452TIP3 OH218399 0.997 4.612 7.214 -0.4072 0.2437 0.0724 452TIP3 H118400 1.063 4.560 7.259 -1.1084 -1.3151 -0.6208 452TIP3 H218401 1.047 4.669 7.156 0.3900 0.4227 0.9189 453TIP3 OH218402 2.665 4.726 6.205 0.1123 0.0850 -0.3555 453TIP3 H118403 2.702 4.645 6.240 -3.6212 -1.7090 -0.1118 453TIP3 H218404 2.691 4.793 6.269 -0.6328 -1.8310 2.1129 454TIP3 OH218405 5.112 0.685 6.720 0.2851 -0.4781 0.4055 454TIP3 H118406 5.199 0.686 6.678 0.3065 -1.4216 0.4200 454TIP3 H218407 5.052 0.663 6.649 -0.0321 0.7712 0.2629 455TIP3 OH218408 5.166 3.522 0.753 0.3983 0.2045 0.0010 455TIP3 H118409 5.201 3.435 0.772 0.4744 0.5172 1.3925 455TIP3 H218410 5.096 3.535 0.816 0.6485 1.3123 0.0745 456TIP3 OH218411 2.162 0.642 6.226 0.0679 0.6712 -0.0752 456TIP3 H118412 2.254 0.642 6.253 -0.1897 2.7947 1.0268 456TIP3 H218413 2.166 0.656 6.131 0.8930 -0.2185 -0.1837 457TIP3 OH218414 1.735 4.406 0.331 -0.0664 -0.4580 0.4348 457TIP3 H118415 1.826 4.412 0.300 -0.4451 -0.3496 -0.6960 457TIP3 H218416 1.687 4.468 0.276 -1.2594 -2.2978 -0.7040 458TIP3 OH218417 6.071 1.755 1.386 0.3550 0.3812 -0.7495 458TIP3 H118418 5.983 1.717 1.375 0.5513 -0.0534 -0.8178 458TIP3 H218419 6.127 1.703 1.327 1.2198 -1.2562 1.3923 459TIP3 OH218420 4.374 0.986 0.111 -0.1332 -0.3504 -0.1509 459TIP3 H118421 4.450 0.946 0.153 0.9657 0.0519 -1.6672 459TIP3 H218422 4.408 1.024 0.030 -2.0715 -0.7251 -1.2148 460TIP3 OH218423 4.269 3.256 5.944 0.1778 0.2461 0.3138 460TIP3 H118424 4.206 3.323 5.918 -0.5304 -0.3197 0.5388 460TIP3 H218425 4.331 3.252 5.871 0.8069 1.8188 0.7128 461TIP3 OH218426 6.115 4.578 5.313 0.4616 -0.0929 -0.2608 461TIP3 H118427 6.049 4.528 5.266 0.5520 0.0579 -0.5481 461TIP3 H218428 6.127 4.530 5.395 -0.1708 0.0044 -0.1018 462TIP3 OH218429 6.417 0.844 6.749 -0.0645 0.5599 -0.0313 462TIP3 H118430 6.379 0.818 6.665 -2.5521 2.5583 0.3414 462TIP3 H218431 6.432 0.938 6.739 2.0260 0.3800 0.9483 463TIP3 OH218432 5.763 6.046 6.737 0.0774 -0.4322 0.0580 463TIP3 H118433 5.828 6.029 6.806 0.5014 -1.8412 -0.6622 463TIP3 H218434 5.803 6.012 6.657 -0.9515 0.0190 -0.6666 464TIP3 OH218435 3.886 5.106 1.132 0.4733 -0.0011 0.2090 464TIP3 H118436 3.902 5.181 1.074 -2.0687 0.3844 -0.0791 464TIP3 H218437 3.817 5.135 1.191 -1.6726 -2.5200 -0.8500 465TIP3 OH218438 3.338 5.380 1.344 -0.0559 0.0594 -0.3970 465TIP3 H118439 3.348 5.427 1.426 -0.2581 -1.0612 0.2846 465TIP3 H218440 3.401 5.308 1.350 0.0472 0.0638 -1.2992 466TIP3 OH218441 2.845 3.263 6.508 -0.3293 0.0895 0.0537 466TIP3 H118442 2.804 3.284 6.592 0.8506 -3.4559 1.7042 466TIP3 H218443 2.938 3.281 6.523 -0.1264 -0.4875 -0.5116 467TIP3 OH218444 3.576 2.314 7.410 -0.0729 0.5303 0.3400 467TIP3 H118445 3.519 2.240 7.392 -0.0022 0.8740 -1.5059 467TIP3 H218446 3.516 2.384 7.437 -0.4569 0.6285 -0.7244 468TIP3 OH218447 3.860 0.657 1.501 -0.8051 0.6683 0.2887 468TIP3 H118448 3.794 0.708 1.548 -1.2777 1.1133 -0.8472 468TIP3 H218449 3.918 0.624 1.570 -1.8586 0.7712 1.2459 469TIP3 OH218450 4.806 4.081 0.664 -0.3159 0.0479 -0.0111 469TIP3 H118451 4.841 4.167 0.691 0.4440 -0.4028 0.4973 469TIP3 H218452 4.826 4.075 0.571 -0.1358 0.3167 0.0080 470TIP3 OH218453 2.488 5.597 0.697 0.2224 -0.5752 -0.2084 470TIP3 H118454 2.478 5.604 0.602 -1.2986 -0.3793 -0.0618 470TIP3 H218455 2.524 5.681 0.724 -1.6525 0.3541 -0.3828 471TIP3 OH218456 1.667 4.700 6.242 -0.4034 0.1241 0.1377 471TIP3 H118457 1.663 4.766 6.311 -1.4669 1.0430 -0.7566 471TIP3 H218458 1.592 4.642 6.260 -0.2994 -0.0186 0.1180 472TIP3 OH218459 3.151 2.710 0.043 0.1224 -0.1125 0.1878 472TIP3 H118460 3.214 2.671 0.103 1.9934 0.4136 -1.3471 472TIP3 H218461 3.068 2.710 0.092 0.7192 -3.0405 1.3912 473TIP3 OH218462 0.828 5.936 0.064 -0.0120 0.0842 0.3739 473TIP3 H118463 0.794 5.849 0.084 -0.6892 -0.1192 -1.4541 473TIP3 H218464 0.914 5.921 0.024 0.3244 0.3316 0.9877 474TIP3 OH218465 1.625 1.956 1.165 0.4217 -0.6232 0.0604 474TIP3 H118466 1.676 1.912 1.233 1.7714 0.6821 -0.0606 474TIP3 H218467 1.687 2.014 1.123 -1.5358 2.5283 1.1633 475TIP3 OH218468 3.751 1.659 2.052 0.4543 0.5825 0.3702 475TIP3 H118469 3.736 1.567 2.072 -1.1141 0.9691 1.1224 475TIP3 H218470 3.758 1.662 1.957 -0.0564 -0.2460 0.2960 476TIP3 OH218471 5.856 4.941 1.939 0.0172 0.4182 -0.5507 476TIP3 H118472 5.922 4.909 2.001 -2.1113 -1.6605 0.8150 476TIP3 H218473 5.813 5.013 1.985 -1.9058 -1.4523 0.7603 477TIP3 OH218474 5.314 1.878 0.505 0.3508 0.4908 -0.0231 477TIP3 H118475 5.345 1.955 0.457 0.0271 1.1260 0.7721 477TIP3 H218476 5.386 1.856 0.564 0.2178 0.5297 0.1530 478TIP3 OH218477 5.929 1.010 0.405 1.0242 0.0942 0.6580 478TIP3 H118478 6.012 1.011 0.453 0.5956 1.0167 1.3986 478TIP3 H218479 5.955 1.025 0.314 1.6704 0.4583 0.8896 479TIP3 OH218480 4.748 4.290 0.073 -0.4000 -0.2504 -0.0753 479TIP3 H118481 4.748 4.326 0.161 2.5176 -1.6774 0.6257 479TIP3 H218482 4.809 4.345 0.024 1.2131 -1.8426 0.0134 480TIP3 OH218483 4.022 0.638 1.272 -0.1181 -0.1899 -0.5392 480TIP3 H118484 3.943 0.681 1.304 -1.0080 -2.1471 0.0704 480TIP3 H218485 4.013 0.638 1.177 -0.4640 0.3077 -0.5096 481TIP3 OH218486 4.091 1.400 7.446 -0.4046 -0.7670 -0.2301 481TIP3 H118487 4.175 1.430 7.480 -0.3767 0.8006 -1.5684 481TIP3 H218488 4.026 1.450 7.494 -0.4809 -0.6295 -0.4726 482TIP3 OH218489 4.297 1.295 5.420 -0.6875 0.4112 -0.5393 482TIP3 H118490 4.230 1.287 5.352 0.7024 1.8519 -2.1709 482TIP3 H218491 4.324 1.387 5.416 1.1170 -0.0351 0.3209 483TIP3 OH218492 5.151 6.363 6.059 -0.7201 0.1821 0.1599 483TIP3 H118493 5.104 6.369 5.976 -2.2010 0.7636 0.9984 483TIP3 H218494 5.185 6.451 6.074 1.8563 -0.5191 -1.0654 484TIP3 OH218495 5.192 5.155 0.894 0.1231 0.9963 -0.8342 484TIP3 H118496 5.212 5.071 0.935 -0.6908 0.7882 -0.8520 484TIP3 H218497 5.209 5.141 0.801 -3.6186 -0.3829 -1.4789 485TIP3 OH218498 4.470 1.192 5.610 0.2001 -0.0995 -0.1387 485TIP3 H118499 4.410 1.142 5.666 -0.0886 -0.0794 -0.4289 485TIP3 H218500 4.415 1.228 5.541 0.6861 -0.8556 -0.9504 486TIP3 OH218501 0.446 5.965 2.186 -0.5824 0.4196 0.4074 486TIP3 H118502 0.529 5.950 2.141 -1.0532 -2.6527 0.3594 486TIP3 H218503 0.462 5.939 2.276 -1.1826 0.9982 0.6902 487TIP3 OH218504 5.077 3.270 0.822 -0.5184 0.7708 -0.6520 487TIP3 H118505 5.047 3.189 0.780 -0.6405 1.3421 -1.6915 487TIP3 H218506 5.118 3.240 0.904 0.0024 -0.4017 -1.3089 488TIP3 OH218507 0.043 6.181 6.415 -0.1525 -0.2641 -0.0247 488TIP3 H118508 0.027 6.138 6.499 1.0883 -0.0694 0.3205 488TIP3 H218509 0.074 6.269 6.438 -0.7576 0.1398 -0.7036 489TIP3 OH218510 2.232 6.173 5.859 -0.2991 -0.8837 -0.1131 489TIP3 H118511 2.145 6.137 5.842 -0.4675 0.0654 -1.4181 489TIP3 H218512 2.270 6.186 5.772 1.1392 -1.2453 0.4355 490TIP3 OH218513 5.716 4.573 0.281 0.0985 0.0474 -0.1992 490TIP3 H118514 5.748 4.637 0.344 -1.8756 1.3686 -0.4765 490TIP3 H218515 5.675 4.505 0.334 -1.4211 1.0805 -0.0273 491TIP3 OH218516 6.367 5.282 6.021 -0.0497 0.9988 -0.1732 491TIP3 H118517 6.436 5.234 5.976 -0.4814 0.5777 -0.3918 491TIP3 H218518 6.288 5.264 5.971 -0.8927 -0.8720 1.6822 492TIP3 OH218519 2.736 2.332 1.518 -0.2107 -0.0251 -0.1074 492TIP3 H118520 2.645 2.320 1.545 -1.0081 -0.6952 -2.7536 492TIP3 H218521 2.785 2.333 1.600 -2.6503 1.1537 1.4700 493TIP3 OH218522 4.052 3.322 0.122 0.5733 -0.2795 0.0487 493TIP3 H118523 3.986 3.276 0.174 0.3375 -0.6195 -0.5401 493TIP3 H218524 4.013 3.330 0.035 1.9336 -1.9439 -0.7868 494TIP3 OH218525 0.597 5.487 6.133 0.2082 0.3249 -0.5148 494TIP3 H118526 0.687 5.512 6.155 0.3179 0.4065 -1.0415 494TIP3 H218527 0.603 5.394 6.109 0.2248 0.4323 -0.9375 495TIP3 OH218528 4.931 5.260 1.220 0.4449 -0.0179 0.4780 495TIP3 H118529 4.853 5.227 1.264 -0.4612 2.1907 0.6951 495TIP3 H218530 4.999 5.260 1.287 0.4130 -1.1387 0.5292 496TIP3 OH218531 2.675 3.561 0.986 -0.8217 0.1277 -0.0318 496TIP3 H118532 2.584 3.535 0.993 -0.7064 -0.3279 -0.2068 496TIP3 H218533 2.674 3.656 0.997 -1.5635 0.4005 -1.9897 497TIP3 OH218534 1.157 0.496 6.163 -0.0869 0.1009 -0.2709 497TIP3 H118535 1.211 0.426 6.200 0.5847 1.7809 2.1598 497TIP3 H218536 1.211 0.534 6.094 -0.3029 -1.4825 -1.3551 498TIP3 OH218537 0.686 2.037 6.406 0.2793 0.1639 0.0547 498TIP3 H118538 0.713 1.959 6.357 0.2883 1.0350 -1.3816 498TIP3 H218539 0.755 2.101 6.388 0.5169 0.3692 1.6093 499TIP3 OH218540 5.582 3.066 0.604 0.5959 -0.9012 0.2530 499TIP3 H118541 5.573 3.161 0.592 -0.4346 -0.7618 1.7545 499TIP3 H218542 5.582 3.030 0.516 -1.3571 0.3349 -0.3038 500TIP3 OH218543 5.068 5.979 7.524 0.1537 -0.4655 0.2484 500TIP3 H118544 5.149 5.940 0.030 2.1539 3.4131 0.5258 500TIP3 H218545 5.086 6.006 7.434 0.0410 2.2252 0.9408 501TIP3 OH218546 4.463 0.060 6.657 -0.0116 0.1877 -0.5604 501TIP3 H118547 4.541 0.044 6.605 -0.3418 0.8538 -1.2843 501TIP3 H218548 4.443 6.465 6.698 -0.5239 -0.7393 -2.5800 502TIP3 OH218549 2.605 2.821 0.476 0.4031 -0.2413 -0.3676 502TIP3 H118550 2.669 2.892 0.478 -1.4150 1.5048 -0.7029 502TIP3 H218551 2.641 2.758 0.413 1.5545 0.9013 -0.9012 503TIP3 OH218552 6.470 5.983 7.488 -1.1689 0.3635 0.6779 503TIP3 H118553 6.383 5.970 0.001 -0.4460 1.0467 2.7429 503TIP3 H218554 0.039 5.993 0.039 0.8344 -0.7147 -0.6248 504TIP3 OH218555 2.884 4.991 1.595 0.3255 0.1800 -0.0364 504TIP3 H118556 2.820 5.001 1.665 -0.2447 -1.0541 -0.3579 504TIP3 H218557 2.964 4.962 1.640 -0.2699 -1.4218 0.0500 505TIP3 OH218558 5.210 4.398 1.348 -0.0087 -0.3250 0.8344 505TIP3 H118559 5.295 4.422 1.312 0.3444 2.2901 3.0569 505TIP3 H218560 5.147 4.438 1.289 0.3724 -0.0569 0.6042 506TIP3 OH218561 1.508 3.446 1.297 -0.7683 -0.7527 -0.7451 506TIP3 H118562 1.493 3.442 1.203 -1.1134 -0.3869 -0.7057 506TIP3 H218563 1.585 3.502 1.307 -0.0829 -1.6460 -0.8694 507TIP3 OH218564 1.446 0.768 0.932 -0.0340 -0.2299 0.2542 507TIP3 H118565 1.473 0.677 0.942 2.1119 0.4604 1.3030 507TIP3 H218566 1.434 0.779 0.837 1.0902 -1.2260 -0.0257 508TIP3 OH218567 2.455 2.307 6.527 -0.4877 -0.1975 0.4159 508TIP3 H118568 2.430 2.216 6.508 -0.2831 -0.7229 2.3806 508TIP3 H218569 2.544 2.300 6.561 -0.0209 0.9023 -0.5442 509TIP3 OH218570 2.122 5.199 6.078 0.6531 -0.0824 -0.5258 509TIP3 H118571 2.067 5.242 6.012 0.7139 0.4951 -0.2102 509TIP3 H218572 2.105 5.106 6.067 -0.1038 0.0717 -0.6802 510TIP3 OH218573 4.353 4.336 7.089 0.0606 0.1047 -0.3985 510TIP3 H118574 4.330 4.394 7.161 2.1764 -0.3024 0.6747 510TIP3 H218575 4.370 4.251 7.130 2.3230 0.1144 -1.1637 511TIP3 OH218576 1.850 0.307 6.715 0.5285 0.4553 -0.1576 511TIP3 H118577 1.903 0.375 6.756 -1.4334 1.1269 1.4692 511TIP3 H218578 1.831 0.341 6.627 0.2092 1.6895 0.3593 512TIP3 OH218579 3.604 6.028 6.540 -0.5003 0.0215 -0.3831 512TIP3 H118580 3.658 6.070 6.473 -0.8616 0.1771 -0.5848 512TIP3 H218581 3.658 6.029 6.619 -0.8429 1.7371 -0.1274 513TIP3 OH218582 5.141 4.487 6.457 -0.1069 -0.4301 0.3574 513TIP3 H118583 5.226 4.480 6.414 0.1237 1.0778 0.5138 513TIP3 H218584 5.097 4.559 6.411 -1.1235 -0.8783 0.5916 514TIP3 OH218585 4.202 2.904 6.309 -0.1140 -0.0963 -0.1970 514TIP3 H118586 4.145 2.917 6.385 -0.5934 2.3370 -0.8775 514TIP3 H218587 4.287 2.938 6.337 -0.3411 0.9864 -0.7621 515TIP3 OH218588 3.605 5.195 0.800 -0.6374 -0.1758 0.2274 515TIP3 H118589 3.649 5.118 0.836 0.9313 0.6473 0.1916 515TIP3 H218590 3.606 5.180 0.705 1.4035 0.6970 0.0605 516TIP3 OH218591 0.701 0.673 6.567 -0.0646 -1.2014 0.0833 516TIP3 H118592 0.629 0.654 6.507 -0.2040 -1.4407 0.3272 516TIP3 H218593 0.767 0.716 6.512 -0.2458 -1.3015 -0.2149 517TIP3 OH218594 4.242 2.451 7.439 0.6259 -0.6438 -0.4052 517TIP3 H118595 4.162 2.398 7.429 0.1698 0.3043 -2.2364 517TIP3 H218596 4.300 2.418 7.371 0.2297 1.3162 -1.7765 518TIP3 OH218597 3.067 4.844 1.312 0.3905 0.4084 0.1437 518TIP3 H118598 3.090 4.918 1.367 1.0578 0.8272 -0.6755 518TIP3 H218599 3.044 4.883 1.227 -1.8670 -0.1089 0.4484 519TIP3 OH218600 5.220 4.189 1.192 0.0202 0.1847 0.0101 519TIP3 H118601 5.129 4.189 1.163 -0.0001 1.2441 0.0506 519TIP3 H218602 5.222 4.252 1.264 0.6878 -0.2147 0.3549 520TIP3 OH218603 3.684 1.625 6.401 -0.2422 -0.3338 -0.0016 520TIP3 H118604 3.764 1.660 6.362 -0.9990 1.0628 -0.3892 520TIP3 H218605 3.702 1.622 6.495 0.2235 0.1183 -0.0707 521TIP3 OH218606 0.415 4.715 0.961 -0.3605 -0.5047 0.0068 521TIP3 H118607 0.413 4.803 0.998 -0.7308 -0.1964 -0.7255 521TIP3 H218608 0.380 4.659 1.030 -1.0807 0.0666 0.1183 522TIP3 OH218609 2.227 6.444 6.200 0.4118 0.3134 0.1345 522TIP3 H118610 2.141 6.410 6.176 -0.0937 -0.5820 2.7954 522TIP3 H218611 2.209 0.036 6.248 1.3047 1.7345 -1.8209 523TIP3 OH218612 0.028 0.450 7.246 0.3182 0.4250 -0.1092 523TIP3 H118613 0.015 0.388 7.317 0.5763 -0.1398 -0.5513 523TIP3 H218614 0.107 0.499 7.271 0.6532 -0.0615 -0.2123 524TIP3 OH218615 4.226 4.023 7.036 -0.2573 0.7155 0.0291 524TIP3 H118616 4.251 3.979 6.955 -0.7310 -0.2581 0.3986 524TIP3 H218617 4.309 4.042 7.079 0.0379 1.9929 -1.0583 525TIP3 OH218618 5.721 6.390 5.699 0.3512 0.2501 -0.2670 525TIP3 H118619 5.652 6.369 5.636 1.0449 -1.4202 -0.5352 525TIP3 H218620 5.770 6.461 5.659 -1.5026 1.8511 0.1739 526TIP3 OH218621 6.180 0.992 6.287 0.1320 -0.2443 0.4249 526TIP3 H118622 6.109 0.946 6.242 0.2824 0.2142 -0.2943 526TIP3 H218623 6.145 1.009 6.375 -0.6795 0.0204 0.0702 527TIP3 OH218624 5.636 0.423 6.881 -0.4612 0.8834 -0.1384 527TIP3 H118625 5.643 0.390 6.971 -0.1340 -1.1809 -0.8577 527TIP3 H218626 5.548 0.399 6.854 0.1914 -0.5685 -1.0845 528TIP3 OH218627 0.332 6.124 0.465 0.1570 -0.2468 -0.1773 528TIP3 H118628 0.306 6.200 0.412 -1.5801 0.6114 1.7654 528TIP3 H218629 0.426 6.115 0.449 0.2719 1.8705 -1.0285 529TIP3 OH218630 6.011 6.057 0.038 0.1306 -0.6638 0.2850 529TIP3 H118631 6.095 6.055 0.084 0.0812 -0.7902 0.3673 529TIP3 H218632 5.962 6.127 0.082 0.4640 -0.0956 -0.2306 530TIP3 OH218633 3.909 2.560 0.594 0.1307 -0.8685 0.5366 530TIP3 H118634 3.919 2.599 0.507 2.4330 -0.9855 0.6727 530TIP3 H218635 3.895 2.467 0.576 -1.8968 -0.5694 0.2949 531TIP3 OH218636 5.395 4.521 1.168 0.0387 -0.2285 0.8127 531TIP3 H118637 5.381 4.484 1.081 0.8949 1.6307 -0.1724 531TIP3 H218638 5.481 4.487 1.195 -0.5048 -1.3089 1.2335 532TIP3 OH218639 1.350 4.263 6.710 0.3927 0.0141 0.0367 532TIP3 H118640 1.322 4.339 6.659 -0.2136 0.1775 0.6000 532TIP3 H218641 1.276 4.202 6.703 0.4566 -0.1060 0.4333 533TIP3 OH218642 5.123 4.884 7.187 0.2979 0.1420 0.1153 533TIP3 H118643 5.184 4.938 7.236 -3.1521 2.1367 2.6067 533TIP3 H218644 5.141 4.794 7.217 0.2742 0.9889 2.9231 534TIP3 OH218645 4.208 5.199 6.577 0.1802 0.1482 0.6489 534TIP3 H118646 4.114 5.209 6.591 0.4512 1.5584 1.7845 534TIP3 H218647 4.219 5.204 6.482 -0.8869 -0.1295 0.4983 535TIP3 OH218648 4.977 3.610 5.642 0.1491 0.4609 -0.3923 535TIP3 H118649 4.947 3.701 5.646 2.0704 1.1136 0.1576 535TIP3 H218650 5.039 3.602 5.714 -0.1937 -1.3932 -0.2477 536TIP3 OH218651 0.403 6.456 7.114 -0.2685 0.1520 -0.2304 536TIP3 H118652 0.317 0.009 7.125 -0.1217 0.3924 0.0261 536TIP3 H218653 0.464 0.029 7.153 0.2074 0.7000 -1.7617 537TIP3 OH218654 1.887 5.806 0.700 0.1419 0.2342 -0.2039 537TIP3 H118655 1.940 5.739 0.744 -0.1766 -0.9063 -1.4697 537TIP3 H218656 1.950 5.874 0.676 0.4554 0.4789 1.2186 538TIP3 OH218657 1.048 1.464 0.085 -0.4391 -0.2650 -0.4522 538TIP3 H118658 1.083 1.459 7.521 -0.0685 -3.2963 -0.2482 538TIP3 H218659 0.980 1.531 0.081 -0.4721 -0.3626 -3.0163 539TIP3 OH218660 2.784 4.176 1.399 0.4862 0.0669 -0.2606 539TIP3 H118661 2.807 4.117 1.471 -0.6901 -0.2719 -0.1499 539TIP3 H218662 2.712 4.228 1.433 -0.6396 -0.6598 -1.4630 540TIP3 OH218663 3.720 0.611 1.777 -0.4659 0.4327 -0.6595 540TIP3 H118664 3.754 0.700 1.788 0.0127 0.0145 2.3612 540TIP3 H218665 3.798 0.557 1.763 -0.1484 0.0071 2.1100 541TIP3 OH218666 2.092 4.985 6.621 0.2943 -0.1704 0.2050 541TIP3 H118667 2.014 4.954 6.667 0.8680 0.3846 1.6272 541TIP3 H218668 2.166 4.954 6.675 1.0627 -0.6675 -1.0947 542TIP3 OH218669 3.910 2.087 0.378 0.3925 -0.1184 -0.1138 542TIP3 H118670 3.889 2.154 0.313 -1.0508 1.0711 1.4675 542TIP3 H218671 3.859 2.011 0.352 -2.2574 1.1691 0.9231 543TIP3 OH218672 2.517 6.229 5.862 0.3831 -0.0914 -0.0791 543TIP3 H118673 2.475 6.230 5.948 -0.2876 -1.3662 -0.3642 543TIP3 H218674 2.577 6.154 5.866 1.2807 0.5985 -0.3079 544TIP3 OH218675 6.421 5.936 0.877 0.2730 -0.2208 -0.5745 544TIP3 H118676 0.003 5.970 0.931 -2.3318 3.8119 0.7365 544TIP3 H218677 6.384 5.864 0.928 1.4123 -0.2633 0.2259 545TIP3 OH218678 3.145 1.246 0.884 -0.4705 -0.0548 0.4063 545TIP3 H118679 3.207 1.276 0.816 -0.2209 3.7533 2.0406 545TIP3 H218680 3.067 1.221 0.835 0.3559 0.6828 -1.4015 546TIP3 OH218681 5.834 6.232 0.654 0.0913 0.4974 0.0321 546TIP3 H118682 5.892 6.163 0.624 -1.1654 0.6047 -2.9584 546TIP3 H218683 5.892 6.296 0.696 1.6262 -1.0098 0.3021 547TIP3 OH218684 2.465 3.930 6.616 0.0909 -0.6475 -0.0966 547TIP3 H118685 2.523 3.855 6.601 -2.0500 -2.1424 -1.4675 547TIP3 H218686 2.471 3.982 6.535 -0.0810 -0.5190 -0.0283 548TIP3 OH218687 4.050 5.657 6.206 -0.4833 -0.2315 0.5068 548TIP3 H118688 4.038 5.577 6.257 2.3837 -0.0222 1.6815 548TIP3 H218689 4.058 5.726 6.272 1.3415 0.3450 -0.2721 549TIP3 OH218690 0.283 0.688 0.504 0.5558 -0.1266 0.2340 549TIP3 H118691 0.300 0.630 0.578 -1.5104 0.0998 0.9490 549TIP3 H218692 0.365 0.735 0.490 1.3550 -1.0870 1.5565 550TIP3 OH218693 2.487 3.219 0.884 0.3699 0.4412 -0.2108 550TIP3 H118694 2.420 3.163 0.922 -0.7947 1.3464 -0.8417 550TIP3 H218695 2.565 3.205 0.938 -0.7332 0.4409 1.4521 551TIP3 OH218696 1.710 0.187 5.578 0.1409 0.6016 -0.5481 551TIP3 H118697 1.619 0.159 5.580 0.9610 -2.4576 -0.9761 551TIP3 H218698 1.744 0.153 5.495 1.5781 2.0843 -0.6169 552TIP3 OH218699 2.181 3.316 0.878 0.1107 0.1910 -0.3194 552TIP3 H118700 2.178 3.223 0.860 0.8742 -0.1115 0.9802 552TIP3 H218701 2.089 3.340 0.893 0.0218 -0.6102 0.5057 553TIP3 OH218702 0.212 5.788 6.875 0.1626 0.4606 -0.0091 553TIP3 H118703 0.268 5.850 6.827 0.5473 0.1515 0.0363 553TIP3 H218704 0.227 5.704 6.832 -1.4288 0.6376 -0.9736 554TIP3 OH218705 1.393 4.271 0.866 0.2873 0.8562 0.2966 554TIP3 H118706 1.454 4.218 0.917 -0.2435 -0.0752 -0.0105 554TIP3 H218707 1.434 4.357 0.862 2.6207 -0.2362 -1.6334 555TIP3 OH218708 1.454 1.219 6.951 -0.1970 0.0751 0.5761 555TIP3 H118709 1.502 1.297 6.923 0.8556 -0.8044 -0.1185 555TIP3 H218710 1.452 1.226 7.047 0.7077 0.4785 0.5753 556TIP3 OH218711 2.174 5.720 7.219 0.2248 -0.0904 0.2796 556TIP3 H118712 2.132 5.636 7.237 -2.1415 0.3189 -2.4851 556TIP3 H218713 2.232 5.735 7.293 0.3875 -3.9096 1.1157 557TIP3 OH218714 6.368 3.332 7.498 0.1501 -0.0659 -0.8159 557TIP3 H118715 6.397 3.290 7.417 1.8908 -1.2049 0.3387 557TIP3 H218716 6.354 3.260 0.034 -1.5057 0.7508 -0.1660 558TIP3 OH218717 5.264 0.246 0.735 -0.4895 0.4653 -0.1082 558TIP3 H118718 5.318 0.172 0.708 -0.8562 0.0886 0.1990 558TIP3 H218719 5.323 0.299 0.791 -0.1396 0.5666 -0.5656 559TIP3 OH218720 1.013 0.587 0.291 -0.5719 -0.4822 0.1024 559TIP3 H118721 1.049 0.499 0.300 -3.2946 -1.5554 1.3536 559TIP3 H218722 0.959 0.599 0.368 -0.8889 2.0309 -0.4226 560TIP3 OH218723 0.201 5.245 1.006 0.1653 0.2664 -0.5224 560TIP3 H118724 0.222 5.318 1.064 -1.2300 0.6326 -0.4380 560TIP3 H218725 0.201 5.168 1.063 -0.5767 0.5340 -0.1467 561TIP3 OH218726 3.011 4.021 7.069 -1.1513 0.3171 0.1111 561TIP3 H118727 2.965 4.094 7.112 -0.4978 0.0389 1.3161 561TIP3 H218728 2.948 3.989 7.004 -3.0990 -0.6674 2.3353 562TIP3 OH218729 3.711 1.195 0.376 -0.1674 0.0301 -0.2605 562TIP3 H118730 3.621 1.183 0.407 -0.0491 -1.7248 -0.5042 562TIP3 H218731 3.729 1.117 0.324 1.4564 0.4219 -0.3281 563TIP3 OH218732 5.034 3.563 6.134 -0.0075 -0.1853 0.1157 563TIP3 H118733 5.017 3.468 6.137 0.3256 -0.2526 -0.0566 563TIP3 H218734 5.060 3.579 6.043 1.8917 -0.2708 0.6096 564TIP3 OH218735 1.047 6.440 1.348 0.0250 -0.2387 -0.5413 564TIP3 H118736 1.132 6.415 1.312 0.9496 0.3450 1.1028 564TIP3 H218737 1.049 6.409 1.438 -1.1197 0.6555 -0.1785 565TIP3 OH218738 0.757 5.765 1.982 -0.1947 0.3814 0.5757 565TIP3 H118739 0.846 5.729 1.974 0.1630 1.4748 -0.7508 565TIP3 H218740 0.700 5.689 1.972 0.5552 -0.0069 -1.2022 566TIP3 OH218741 5.318 5.558 1.927 -0.0308 0.3041 0.4815 566TIP3 H118742 5.380 5.570 1.999 0.4078 0.8158 0.0370 566TIP3 H218743 5.343 5.625 1.863 1.3142 -1.7554 -1.3315 567TIP3 OH218744 2.901 5.807 0.909 -0.0361 0.0784 -0.0841 567TIP3 H118745 2.860 5.875 0.962 1.2592 1.5624 -0.8935 567TIP3 H218746 2.987 5.794 0.949 0.5983 0.5659 -1.2493 568TIP3 OH218747 5.143 0.962 7.521 0.6832 -0.2652 -0.4442 568TIP3 H118748 5.207 0.896 0.022 1.4716 -0.7660 -3.2725 568TIP3 H218749 5.188 1.046 0.009 0.8723 -0.4561 0.1546 569TIP3 OH218750 4.307 2.511 0.580 -0.3997 0.1569 0.2605 569TIP3 H118751 4.391 2.532 0.539 -0.6209 0.5872 0.0240 569TIP3 H218752 4.274 2.436 0.529 0.3327 -0.7231 1.0326 570TIP3 OH218753 0.471 1.230 1.350 0.3617 -0.2343 0.1417 570TIP3 H118754 0.459 1.297 1.418 1.1707 -0.7858 0.8421 570TIP3 H218755 0.382 1.206 1.324 0.0568 1.2580 -0.2794 571TIP3 OH218756 4.483 3.675 1.899 -0.4064 0.1050 -0.1777 571TIP3 H118757 4.440 3.602 1.943 -1.2923 0.4038 -0.5028 571TIP3 H218758 4.411 3.721 1.855 0.6179 -1.5196 -3.9560 572TIP3 OH218759 2.464 3.085 5.247 -0.3466 -0.4447 0.0458 572TIP3 H118760 2.449 3.027 5.322 0.7730 -0.5125 0.2340 572TIP3 H218761 2.529 3.039 5.193 1.6625 1.2066 0.9111 573TIP3 OH218762 2.394 1.485 0.926 0.2381 0.2137 0.2835 573TIP3 H118763 2.398 1.396 0.960 -0.2147 0.3039 0.5796 573TIP3 H218764 2.317 1.524 0.967 1.4996 1.3806 1.6626 574TIP3 OH218765 5.750 4.286 1.414 0.5193 -0.0572 0.6098 574TIP3 H118766 5.782 4.196 1.420 0.9066 0.1186 1.2813 574TIP3 H218767 5.715 4.305 1.501 -0.7693 0.0044 0.1012 575TIP3 OH218768 1.974 4.653 6.561 0.0794 -0.8608 -0.3390 575TIP3 H118769 1.951 4.672 6.652 1.0693 -0.5444 -0.1429 575TIP3 H218770 2.056 4.605 6.567 0.5788 -0.1301 -1.0961 576TIP3 OH218771 5.512 0.946 6.078 0.1248 -0.9591 0.2678 576TIP3 H118772 5.428 0.948 6.124 1.0913 -1.7762 2.1500 576TIP3 H218773 5.538 0.854 6.078 2.3417 -0.4353 2.3202 577TIP3 OH218774 0.665 3.253 5.442 -0.2497 0.1072 -0.6108 577TIP3 H118775 0.587 3.271 5.495 2.0289 1.8732 2.4277 577TIP3 H218776 0.705 3.177 5.484 -0.0995 -0.5599 -1.9218 578TIP3 OH218777 0.967 2.023 1.232 -0.2207 -0.5762 -0.1358 578TIP3 H118778 0.983 2.099 1.177 0.5131 -0.4914 0.1793 578TIP3 H218779 0.873 2.009 1.228 -1.0659 2.7857 2.9410 579TIP3 OH218780 1.392 5.389 5.983 -0.2390 0.4226 0.0003 579TIP3 H118781 1.481 5.401 5.951 0.5230 -0.5272 1.6243 579TIP3 H218782 1.373 5.472 6.028 -0.5491 0.9742 -1.1068 580TIP3 OH218783 4.088 0.219 6.507 0.4949 -0.1982 0.4149 580TIP3 H118784 4.074 0.314 6.517 0.4655 -0.1131 -0.3578 580TIP3 H218785 4.074 0.184 6.595 -3.4147 0.0378 0.0799 581TIP3 OH218786 0.188 6.033 5.613 -0.5960 -0.6882 -0.0432 581TIP3 H118787 0.112 6.061 5.664 -0.5079 -1.5276 0.5816 581TIP3 H218788 0.152 5.972 5.548 -0.3568 -1.8768 0.9017 582TIP3 OH218789 1.383 5.936 0.304 -0.2468 0.1276 -0.2412 582TIP3 H118790 1.426 5.954 0.387 1.8416 -0.0164 -1.2202 582TIP3 H218791 1.325 5.862 0.322 0.6315 -0.2999 0.9696 583TIP3 OH218792 2.052 0.727 5.659 0.2143 0.4167 -0.3065 583TIP3 H118793 1.995 0.762 5.591 -0.6121 -1.7794 -0.8029 583TIP3 H218794 2.056 0.633 5.642 2.3039 0.2025 0.9835 584TIP3 OH218795 3.371 0.467 7.359 0.1637 -0.0544 0.1335 584TIP3 H118796 3.347 0.552 7.323 -0.9967 -0.8054 -0.9735 584TIP3 H218797 3.414 0.487 7.442 1.1878 1.6646 -0.7507 585TIP3 OH218798 4.351 2.415 5.362 -0.3975 -0.2684 -0.3999 585TIP3 H118799 4.341 2.492 5.305 -0.5930 -1.9149 -2.7547 585TIP3 H218800 4.420 2.439 5.423 0.5815 1.2776 -2.0185 586TIP3 OH218801 1.482 3.664 5.890 -0.0955 0.0312 0.1361 586TIP3 H118802 1.491 3.609 5.812 2.0935 1.1014 -0.4421 586TIP3 H218803 1.458 3.603 5.960 -1.7310 -1.0122 -1.2413 587TIP3 OH218804 0.399 3.594 5.453 -0.0236 0.3574 -0.1811 587TIP3 H118805 0.305 3.586 5.437 0.0449 -0.6792 -0.1619 587TIP3 H218806 0.440 3.571 5.369 0.2007 2.2081 -0.6099 588TIP3 OH218807 2.330 2.198 0.390 0.1887 -0.3582 0.2649 588TIP3 H118808 2.265 2.235 0.330 0.1548 -1.4047 -0.3560 588TIP3 H218809 2.313 2.104 0.389 -0.1055 -0.3760 2.2531 589TIP3 OH218810 4.439 1.744 0.845 0.6359 -0.4221 -0.3300 589TIP3 H118811 4.438 1.796 0.765 -1.0110 -0.9179 -0.6770 589TIP3 H218812 4.490 1.796 0.907 -0.7972 1.5558 -0.7169 590TIP3 OH218813 5.295 6.229 6.346 0.0429 -0.4880 -0.5022 590TIP3 H118814 5.285 6.144 6.301 -0.4215 -1.0997 0.6939 590TIP3 H218815 5.279 6.294 6.278 1.1564 -1.3414 -1.6207 591TIP3 OH218816 1.083 2.235 5.854 -0.8502 -0.7385 -0.0731 591TIP3 H118817 1.029 2.310 5.876 -0.2323 -0.0251 -0.9220 591TIP3 H218818 1.171 2.259 5.883 -0.8469 -1.5920 0.6519 592TIP3 OH218819 2.132 1.399 5.111 -0.4504 -0.0082 -0.1950 592TIP3 H118820 2.067 1.403 5.040 -2.8441 -1.0822 1.7795 592TIP3 H218821 2.173 1.314 5.101 -0.6860 -0.1043 -0.3513 593TIP3 OH218822 0.433 5.605 5.940 0.0601 -0.6914 -0.0837 593TIP3 H118823 0.509 5.564 5.982 0.8629 -0.9864 -1.7287 593TIP3 H218824 0.470 5.656 5.868 -1.0448 1.9320 1.0763 594TIP3 OH218825 3.231 2.958 1.403 -0.3633 0.0892 0.1930 594TIP3 H118826 3.182 2.995 1.477 -0.2853 2.3209 -0.7926 594TIP3 H218827 3.185 2.991 1.325 0.3354 -1.1235 -0.7594 595TIP3 OH218828 6.379 2.635 5.380 -0.3752 -0.5450 -0.1033 595TIP3 H118829 6.326 2.676 5.448 -2.4242 -2.4607 -0.4208 595TIP3 H218830 6.421 2.561 5.423 0.0356 -0.5083 -0.4376 596TIP3 OH218831 3.362 5.768 5.583 -0.1348 0.2791 0.1928 596TIP3 H118832 3.311 5.705 5.531 -1.2935 1.3143 0.0227 596TIP3 H218833 3.405 5.714 5.650 -1.3962 -0.6751 0.2873 597TIP3 OH218834 1.734 4.352 1.371 -0.2884 0.3959 -0.1866 597TIP3 H118835 1.739 4.426 1.310 3.5089 -0.2530 -0.9286 597TIP3 H218836 1.728 4.393 1.457 -0.0051 1.5509 -0.6851 598TIP3 OH218837 3.524 2.640 1.448 -0.0263 0.0840 0.4406 598TIP3 H118838 3.533 2.728 1.484 2.8843 0.3850 -0.7271 598TIP3 H218839 3.587 2.588 1.498 -1.0819 -1.1573 0.5287 599TIP3 OH218840 0.801 3.410 1.739 -0.0295 -0.4245 -0.5552 599TIP3 H118841 0.753 3.460 1.673 0.7738 -1.0479 -1.6470 599TIP3 H218842 0.883 3.385 1.695 0.7155 -0.5115 0.8112 600TIP3 OH218843 3.245 4.879 5.013 -0.1669 -0.1810 0.3576 600TIP3 H118844 3.184 4.940 5.055 0.5086 0.6091 0.2210 600TIP3 H218845 3.207 4.793 5.027 -0.8461 0.2261 1.0669 601TIP3 OH218846 5.674 4.957 6.380 -0.1313 0.7487 0.1745 601TIP3 H118847 5.676 5.053 6.387 -3.8772 0.9979 0.1024 601TIP3 H218848 5.729 4.938 6.304 -0.4312 3.0322 -0.7221 602TIP3 OH218849 5.230 3.213 1.951 -0.0112 0.2694 0.5493 602TIP3 H118850 5.247 3.119 1.947 2.2099 0.6627 -1.8544 602TIP3 H218851 5.307 3.250 1.995 -0.3277 1.0488 0.4694 603TIP3 OH218852 5.007 1.201 5.636 0.2165 -0.2060 -0.2778 603TIP3 H118853 4.914 1.179 5.637 -0.0211 0.6351 1.9451 603TIP3 H218854 5.022 1.238 5.550 -1.8461 0.8802 -0.2251 604TIP3 OH218855 1.187 5.850 7.378 -0.1986 -0.1803 0.4482 604TIP3 H118856 1.179 5.761 7.413 -0.1550 -0.2090 0.3852 604TIP3 H218857 1.161 5.842 7.286 -1.6790 0.1575 0.8221 605TIP3 OH218858 5.099 2.839 0.814 -0.2403 0.0543 0.0190 605TIP3 H118859 5.170 2.782 0.783 -0.5114 0.0213 -0.5554 605TIP3 H218860 5.043 2.780 0.865 -1.3947 -0.6044 -1.9093 606TIP3 OH218861 0.424 0.341 6.958 -0.0641 -0.0452 0.5391 606TIP3 H118862 0.398 0.422 7.002 0.7676 -0.7914 2.5287 606TIP3 H218863 0.479 0.369 6.885 -0.6005 1.2093 0.5939 607TIP3 OH218864 4.312 6.087 6.758 0.0204 -0.3194 0.3123 607TIP3 H118865 4.347 5.999 6.740 1.0500 0.3983 -1.4733 607TIP3 H218866 4.331 6.101 6.851 -2.4354 -2.9152 1.3310 608TIP3 OH218867 0.343 5.314 6.612 -0.2926 0.0585 -0.0983 608TIP3 H118868 0.319 5.256 6.540 1.3840 -0.5028 -0.2548 608TIP3 H218869 0.334 5.260 6.691 -1.5785 0.5006 0.0711 609TIP3 OH218870 1.350 3.471 5.733 0.1963 -0.3082 -0.1584 609TIP3 H118871 1.301 3.442 5.656 -0.7767 0.6331 0.0895 609TIP3 H218872 1.330 3.407 5.800 1.2556 -1.2837 -0.7368 610TIP3 OH218873 5.585 4.417 0.445 -0.5577 -0.8622 -0.4158 610TIP3 H118874 5.601 4.403 0.538 -0.8190 -0.5558 -0.3242 610TIP3 H218875 5.512 4.358 0.424 0.4322 -2.0174 -0.7606 611TIP3 OH218876 0.334 3.904 1.042 -0.3132 0.0419 0.1496 611TIP3 H118877 0.323 3.909 0.947 0.9947 -1.7450 -0.1452 611TIP3 H218878 0.409 3.846 1.055 -1.4752 -1.1104 2.3201 612TIP3 OH218879 2.759 6.386 1.972 0.1410 -0.5792 0.0693 612TIP3 H118880 2.775 6.479 1.988 0.6005 -0.7555 0.6986 612TIP3 H218881 2.667 6.374 1.995 0.0957 -0.2915 0.0480 613TIP3 OH218882 6.265 1.228 2.151 0.6757 -0.0380 0.1043 613TIP3 H118883 6.257 1.144 2.196 -0.0817 0.6046 1.2091 613TIP3 H218884 6.217 1.216 2.069 -2.7679 0.4186 1.8992 614TIP3 OH218885 1.125 0.811 6.634 0.5392 -0.2547 -0.5660 614TIP3 H118886 1.120 0.894 6.681 -0.3999 0.1302 -1.2945 614TIP3 H218887 1.207 0.772 6.662 0.0994 0.0182 1.2491 615TIP3 OH218888 4.017 5.801 7.371 0.3268 -0.5780 -0.0083 615TIP3 H118889 3.998 5.709 7.352 1.3312 -0.9131 0.5380 615TIP3 H218890 4.104 5.800 7.411 0.1810 0.5743 0.3749 616TIP3 OH218891 5.365 3.012 6.956 -0.6085 -0.4276 0.1487 616TIP3 H118892 5.458 3.029 6.972 -0.7471 -0.2184 0.7591 616TIP3 H218893 5.360 2.919 6.937 0.2548 0.1347 -3.7745 617TIP3 OH218894 1.486 4.503 0.678 0.3935 -0.2256 0.2991 617TIP3 H118895 1.415 4.546 0.632 -0.0402 -1.1264 0.1160 617TIP3 H218896 1.522 4.571 0.736 -0.3653 0.3332 0.1195 618TIP3 OH218897 0.106 3.918 1.556 -0.0392 0.2645 -0.4369 618TIP3 H118898 0.175 3.881 1.500 -1.3719 -0.2257 -1.8214 618TIP3 H218899 0.091 3.850 1.622 2.1133 1.1839 1.1303 619TIP3 OH218900 6.319 5.246 7.396 0.0918 0.2939 0.2182 619TIP3 H118901 6.392 5.242 7.334 -1.3871 0.0794 -1.6197 619TIP3 H218902 6.338 5.177 7.459 0.8641 -0.6230 -0.9567 620TIP3 OH218903 0.717 4.791 0.830 -1.0376 -0.3555 0.3202 620TIP3 H118904 0.670 4.713 0.858 0.8854 -1.5652 0.3288 620TIP3 H218905 0.760 4.766 0.748 1.4805 -0.1254 1.4801 621TIP3 OH218906 0.305 2.893 0.459 -0.4110 -0.0399 -0.3367 621TIP3 H118907 0.286 2.986 0.452 1.3392 0.5913 2.2055 621TIP3 H218908 0.226 2.855 0.497 -0.7151 0.5805 -0.3411 622TIP3 OH218909 1.178 0.522 5.734 0.2078 -0.3778 0.2569 622TIP3 H118910 1.171 0.568 5.650 -0.7122 0.4869 0.7931 622TIP3 H218911 1.214 0.587 5.794 -0.2860 -0.6163 0.8209 623TIP3 OH218912 4.825 0.313 1.109 -0.1944 -0.3091 -0.0550 623TIP3 H118913 4.733 0.323 1.133 0.6436 2.2094 2.8072 623TIP3 H218914 4.851 0.229 1.145 -1.1268 -0.5769 0.0092 624TIP3 OH218915 6.306 1.818 7.019 0.1953 0.4016 -0.6794 624TIP3 H118916 6.284 1.890 6.960 0.8849 -0.0279 -1.4871 624TIP3 H218917 6.286 1.739 6.969 0.5062 0.0314 -0.2277 625TIP3 OH218918 0.140 5.670 1.480 -0.5241 0.2598 -0.5284 625TIP3 H118919 0.153 5.721 1.400 -0.2291 0.6099 -0.2588 625TIP3 H218920 0.159 5.732 1.551 -0.7638 -0.0547 -0.1880 626TIP3 OH218921 6.329 4.259 2.325 -0.0385 -0.2999 0.3701 626TIP3 H118922 6.303 4.169 2.307 -1.5333 -0.0781 1.2339 626TIP3 H218923 6.361 4.257 2.415 -2.8203 0.4691 1.4983 627TIP3 OH218924 3.984 1.902 6.945 0.3042 -0.1311 0.6178 627TIP3 H118925 4.046 1.949 7.000 2.2404 -1.3000 -0.4531 627TIP3 H218926 3.956 1.966 6.879 0.8455 0.2621 0.7637 628TIP3 OH218927 0.711 4.506 6.489 -0.4003 0.4579 0.6840 628TIP3 H118928 0.739 4.437 6.429 -0.6708 -0.3247 1.4516 628TIP3 H218929 0.619 4.521 6.466 -1.3949 -1.8581 2.7353 629TIP3 OH218930 3.697 3.138 5.435 0.0726 -0.1170 0.2840 629TIP3 H118931 3.618 3.088 5.457 -1.3644 1.5277 -0.8814 629TIP3 H218932 3.698 3.209 5.499 1.7945 -1.2200 1.5777 630TIP3 OH218933 1.121 6.286 0.080 0.2963 0.1989 0.2008 630TIP3 H118934 1.131 6.195 0.053 -0.8687 0.9885 -3.4123 630TIP3 H218935 1.195 6.301 0.139 1.7191 -2.5254 -0.6992 631TIP3 OH218936 0.581 5.374 5.665 -0.6986 0.1900 0.3389 631TIP3 H118937 0.529 5.300 5.632 -0.2796 0.3162 -0.6263 631TIP3 H218938 0.576 5.440 5.596 2.1960 -0.4802 -0.6364 632TIP3 OH218939 2.961 2.537 7.209 0.1550 -0.4833 0.2136 632TIP3 H118940 2.986 2.611 7.265 -1.3093 -1.6085 2.5138 632TIP3 H218941 3.022 2.468 7.234 1.0083 -0.3278 -1.3560 633TIP3 OH218942 6.484 5.173 6.415 -0.3295 -0.4607 0.3981 633TIP3 H118943 6.396 5.211 6.419 0.0055 0.6378 -1.4545 633TIP3 H218944 0.053 5.249 6.404 0.6960 -1.2833 0.0118 634TIP3 OH218945 2.373 3.416 1.778 -0.3202 0.0628 -0.0743 634TIP3 H118946 2.382 3.419 1.683 -0.4695 -2.8103 -0.2880 634TIP3 H218947 2.288 3.374 1.793 1.1392 -2.7506 1.1534 635TIP3 OH218948 5.152 0.277 2.355 0.0056 0.2624 -0.2288 635TIP3 H118949 5.064 0.258 2.323 -0.4608 1.3520 0.3563 635TIP3 H218950 5.162 0.218 2.431 -0.1964 0.0985 -0.3274 636TIP3 OH218951 0.879 3.842 7.199 0.2656 0.2194 1.1538 636TIP3 H118952 0.966 3.881 7.185 0.3205 -0.2374 0.0819 636TIP3 H218953 0.828 3.912 7.240 1.2918 0.2974 2.3532 637TIP3 OH218954 0.505 6.120 6.613 0.4956 0.3119 -0.9342 637TIP3 H118955 0.566 6.049 6.633 -0.1253 0.2855 1.1300 637TIP3 H218956 0.475 6.150 6.699 -0.1981 2.2546 -1.7961 638TIP3 OH218957 6.091 4.537 1.084 0.0490 0.4241 0.7281 638TIP3 H118958 6.050 4.538 1.170 -1.4313 3.0180 0.1072 638TIP3 H218959 6.082 4.447 1.053 -3.3905 0.3609 1.5149 639TIP3 OH218960 6.134 0.197 0.651 0.4398 0.2461 -0.0147 639TIP3 H118961 6.118 0.290 0.667 -2.4073 -0.2752 0.8969 639TIP3 H218962 6.125 0.156 0.737 0.6726 -0.9650 -0.5425 640TIP3 OH218963 5.177 0.134 6.155 0.2828 0.2057 -0.4541 640TIP3 H118964 5.113 0.189 6.110 -1.5710 -2.1890 -0.9451 640TIP3 H218965 5.151 0.139 6.247 2.0157 2.4338 0.0168 641TIP3 OH218966 5.628 0.168 0.910 0.1957 0.1149 -0.1292 641TIP3 H118967 5.604 0.107 0.840 0.9813 0.5121 -0.7663 641TIP3 H218968 5.649 0.112 0.985 1.2523 -0.4413 -0.8094 642TIP3 OH218969 5.938 5.984 6.960 -0.4842 0.4828 0.0111 642TIP3 H118970 6.029 5.971 6.932 -0.2366 0.5463 0.7603 642TIP3 H218971 5.926 5.923 7.033 -1.1243 0.2990 -0.2372 643TIP3 OH218972 1.074 5.229 6.711 0.2051 -0.3356 -0.1410 643TIP3 H118973 1.078 5.207 6.804 1.9342 -0.5954 -0.2611 643TIP3 H218974 1.091 5.146 6.666 -0.2751 -0.1385 -0.7023 644TIP3 OH218975 1.174 6.145 1.853 0.1834 -0.8493 0.5203 644TIP3 H118976 1.084 6.173 1.837 0.8685 2.2623 1.4217 644TIP3 H218977 1.219 6.161 1.770 0.6063 1.0535 1.0770 645TIP3 OH218978 2.774 3.120 0.617 0.0387 -0.3191 0.0698 645TIP3 H118979 2.806 3.147 0.703 -0.9751 -1.3728 0.8124 645TIP3 H218980 2.691 3.166 0.606 0.0329 -0.3971 -0.2329 646TIP3 OH218981 0.789 1.907 2.183 -0.8357 0.0509 -0.0217 646TIP3 H118982 0.790 1.851 2.261 -0.2550 -0.8262 -0.6411 646TIP3 H218983 0.868 1.959 2.190 -0.6417 -0.2237 -0.1599 647TIP3 OH218984 6.411 2.000 7.214 0.0827 -0.7435 -0.7720 647TIP3 H118985 6.368 1.939 7.154 -0.3691 0.0760 -1.3017 647TIP3 H218986 6.418 2.081 7.164 1.6126 -0.6460 -0.4497 648TIP3 OH218987 5.798 5.582 0.379 -0.7070 0.1233 0.5209 648TIP3 H118988 5.778 5.535 0.460 -0.6931 0.2738 0.6114 648TIP3 H218989 5.715 5.584 0.332 -0.8668 0.5948 0.8165 649TIP3 OH218990 6.055 3.214 1.332 0.0879 0.2241 0.0371 649TIP3 H118991 5.970 3.218 1.376 0.3346 -0.3070 0.5704 649TIP3 H218992 6.038 3.162 1.253 0.2047 -1.1122 0.8574 650TIP3 OH218993 1.297 0.912 0.016 -0.1037 0.5505 -0.2362 650TIP3 H118994 1.371 0.937 7.486 -0.2779 0.1985 -0.6331 650TIP3 H218995 1.221 0.951 7.497 -0.2335 0.3344 -0.2056 651TIP3 OH218996 2.794 3.588 5.622 0.1297 0.1949 -0.4849 651TIP3 H118997 2.732 3.523 5.654 0.6593 1.0926 2.7739 651TIP3 H218998 2.813 3.562 5.532 -1.3551 -2.8061 -0.0401 652TIP3 OH218999 6.183 4.297 0.197 0.4378 0.0584 0.3031 652TIP3 H119000 6.141 4.258 0.274 -3.0797 -1.9410 -2.3209 652TIP3 H219001 6.212 4.222 0.145 -0.4355 1.1543 -1.8722 653TIP3 OH219002 2.201 2.164 7.482 0.2389 -0.2191 0.0379 653TIP3 H119003 2.287 2.170 7.524 0.1705 0.9754 0.0603 653TIP3 H219004 2.171 2.255 7.476 -0.6395 -0.5407 -0.7701 654TIP3 OH219005 2.194 0.781 1.123 -0.2999 -0.3542 -0.2928 654TIP3 H119006 2.256 0.711 1.147 0.9280 0.5469 -0.7762 654TIP3 H219007 2.240 0.862 1.144 -2.4789 0.3808 2.2546 655TIP3 OH219008 1.011 2.177 0.970 0.2423 -0.0582 -0.3476 655TIP3 H119009 0.921 2.211 0.969 0.2105 -0.1401 -1.4979 655TIP3 H219010 1.063 2.246 0.930 0.8432 0.3272 1.0390 656TIP3 OH219011 4.593 1.826 0.180 -0.1915 -0.2463 0.3317 656TIP3 H119012 4.590 1.752 0.119 -0.7293 -0.2749 0.3886 656TIP3 H219013 4.643 1.794 0.255 -0.4444 -0.5656 0.3658 657TIP3 OH219014 4.378 6.358 6.866 -0.0552 0.3125 -0.3766 657TIP3 H119015 4.383 6.270 6.902 -3.0056 -0.7928 -2.3009 657TIP3 H219016 4.355 6.413 6.941 0.6564 -0.7196 0.6348 658TIP3 OH219017 1.999 2.812 1.108 0.0772 0.1488 0.0521 658TIP3 H119018 1.985 2.732 1.158 1.8883 -1.1315 -1.3710 658TIP3 H219019 1.912 2.851 1.100 -0.6984 -1.1649 1.5610 659TIP3 OH219020 4.015 6.244 1.918 -0.1749 -0.0041 -0.2391 659TIP3 H119021 3.962 6.322 1.930 -0.5413 -0.3601 0.5026 659TIP3 H219022 4.100 6.266 1.958 -0.6328 -0.3551 0.9837 660TIP3 OH219023 5.396 2.593 5.879 -0.0254 -0.1355 0.0619 660TIP3 H119024 5.472 2.625 5.926 -0.5249 2.3653 -0.6402 660TIP3 H219025 5.344 2.545 5.944 0.7085 0.7025 1.2880 661TIP3 OH219026 1.033 5.176 1.298 0.0885 -0.1802 0.4158 661TIP3 H119027 1.093 5.238 1.258 -0.1576 -0.3115 -0.1557 661TIP3 H219028 0.983 5.139 1.225 1.0375 -1.9339 0.5928 662TIP3 OH219029 5.203 0.540 0.825 0.6242 0.7399 -0.3114 662TIP3 H119030 5.138 0.506 0.888 -0.5301 -0.2431 -1.9598 662TIP3 H219031 5.286 0.501 0.854 -0.2610 -1.6267 -0.7019 663TIP3 OH219032 2.949 4.005 0.187 -0.7724 -0.4764 -0.6928 663TIP3 H119033 2.975 3.913 0.185 1.9349 0.0831 1.6019 663TIP3 H219034 2.998 4.046 0.116 1.9546 -0.0992 1.2538 664TIP3 OH219035 5.484 4.488 7.051 -0.1194 -0.7841 -0.2011 664TIP3 H119036 5.568 4.444 7.063 0.8224 0.5803 -1.4347 664TIP3 H219037 5.487 4.520 6.961 -1.5660 0.1402 0.0505 665TIP3 OH219038 4.524 2.523 5.531 -0.3067 -0.0871 -0.7545 665TIP3 H119039 4.493 2.540 5.620 0.8349 0.2875 -0.3983 665TIP3 H219040 4.620 2.523 5.540 -0.0977 2.0631 -2.3359 666TIP3 OH219041 6.447 4.141 0.275 0.0612 1.3733 0.0226 666TIP3 H119042 0.012 4.216 0.299 2.0333 -0.0852 0.4260 666TIP3 H219043 6.409 4.165 0.191 1.1011 2.6176 -0.1218 667TIP3 OH219044 4.091 4.860 6.026 -0.2969 0.3323 0.2275 667TIP3 H119045 4.066 4.810 5.948 -1.8730 0.3984 0.6487 667TIP3 H219046 4.176 4.898 6.004 -0.8163 0.5676 -1.5563 668TIP3 OH219047 6.483 0.161 0.544 0.5644 0.2154 0.2759 668TIP3 H119048 0.050 0.121 0.478 -2.9611 -3.7644 -0.6909 668TIP3 H219049 6.442 0.235 0.499 0.9368 -0.2014 -0.7693 669TIP3 OH219050 4.657 6.221 5.974 -0.3169 -0.0755 -0.0328 669TIP3 H119051 4.580 6.200 5.921 -0.1185 -0.1052 -0.3093 669TIP3 H219052 4.664 6.148 6.036 -1.9765 1.1037 1.6708 670TIP3 OH219053 2.642 6.461 1.623 0.6894 -0.2634 0.5487 670TIP3 H119054 2.559 0.018 1.636 -0.3710 -2.1612 0.7818 670TIP3 H219055 2.708 0.031 1.661 -0.7660 0.3950 2.1736 671TIP3 OH219056 0.920 0.442 6.350 -0.4829 -0.0806 -0.3307 671TIP3 H119057 0.939 0.348 6.350 -0.0487 -0.0213 -1.5813 671TIP3 H219058 0.970 0.476 6.276 -2.5234 0.7215 -1.4560 672TIP3 OH219059 2.394 0.594 5.167 -0.0747 -0.1122 -0.2350 672TIP3 H119060 2.372 0.543 5.090 0.4280 1.3237 -1.3774 672TIP3 H219061 2.484 0.570 5.188 0.8484 1.5960 -1.9254 673TIP3 OH219062 0.228 0.625 6.113 0.1979 0.3910 -0.2488 673TIP3 H119063 0.309 0.575 6.105 -0.2378 -0.4781 0.5902 673TIP3 H219064 0.243 0.682 6.189 0.2685 0.7101 -0.5020 674TIP3 OH219065 5.829 4.020 1.413 -0.5914 -0.1487 -0.1031 674TIP3 H119066 5.786 3.965 1.478 -0.2253 -0.5857 -0.2272 674TIP3 H219067 5.872 3.958 1.353 0.9267 0.2843 0.4998 675TIP3 OH219068 3.888 2.723 5.371 -0.3627 0.2907 0.0521 675TIP3 H119069 3.980 2.696 5.362 -0.2638 0.7497 -0.3249 675TIP3 H219070 3.841 2.641 5.386 0.1911 0.1230 0.9281 676TIP3 OH219071 2.313 0.775 5.646 -0.0480 0.2788 0.4768 676TIP3 H119072 2.357 0.765 5.562 0.0448 2.9746 0.0961 676TIP3 H219073 2.219 0.770 5.625 -0.0120 0.0714 0.3652 677TIP3 OH219074 3.415 1.561 5.263 -0.0116 0.0227 -0.4925 677TIP3 H119075 3.501 1.530 5.291 0.7477 -0.7880 -3.3777 677TIP3 H219076 3.424 1.657 5.261 0.1887 0.0571 0.9647 678TIP3 OH219077 5.124 0.917 5.940 0.1628 -0.1412 -0.5035 678TIP3 H119078 5.039 0.956 5.961 1.1652 3.3656 -2.0961 678TIP3 H219079 5.178 0.934 6.017 -0.3704 -1.9464 0.3185 679TIP3 OH219080 3.789 4.087 0.140 -0.0217 -0.4562 -0.1332 679TIP3 H119081 3.883 4.087 0.125 -0.0789 -1.2525 -0.5169 679TIP3 H219082 3.756 4.160 0.086 0.2900 -0.5980 -0.5193 680TIP3 OH219083 1.582 4.136 1.297 -0.3417 0.2241 -0.3226 680TIP3 H119084 1.630 4.212 1.330 1.2092 -1.0666 0.5366 680TIP3 H219085 1.550 4.092 1.375 -2.5072 0.7271 -0.8654 681TIP3 OH219086 2.690 2.645 0.244 -0.7079 0.0358 -1.0371 681TIP3 H119087 2.775 2.635 0.288 -1.9605 1.4148 1.9815 681TIP3 H219088 2.635 2.578 0.284 -1.4378 0.0675 -1.9623 682TIP3 OH219089 1.027 1.993 1.657 -0.0958 0.1727 0.5861 682TIP3 H119090 1.075 2.074 1.636 0.5149 -0.5814 -1.1736 682TIP3 H219091 1.092 1.938 1.700 -0.3726 0.4323 1.3388 683TIP3 OH219092 0.198 0.188 6.909 -0.3673 0.5711 -0.2267 683TIP3 H119093 0.117 0.233 6.932 0.4473 1.6172 0.6733 683TIP3 H219094 0.265 0.256 6.907 0.5457 -0.3014 -0.7530 684TIP3 OH219095 6.172 1.586 1.900 -0.4619 -0.2262 0.1934 684TIP3 H119096 6.180 1.648 1.973 1.2107 -0.4604 0.2336 684TIP3 H219097 6.221 1.509 1.927 0.5167 -0.1801 -1.3228 685TIP3 OH219098 1.791 0.248 6.980 0.3843 -0.7675 -0.5050 685TIP3 H119099 1.842 0.256 6.899 -0.8839 -0.0535 -1.2629 685TIP3 H219100 1.702 0.231 6.951 0.1364 -1.8982 0.7916 686TIP3 OH219101 6.420 4.801 6.959 -0.3560 0.2005 -0.4259 686TIP3 H119102 0.005 4.815 6.901 0.7661 0.4999 1.0255 686TIP3 H219103 6.435 4.859 7.034 -2.7074 1.2266 -0.6398 687TIP3 OH219104 5.246 2.373 1.187 0.0375 -0.2985 -0.3093 687TIP3 H119105 5.327 2.394 1.234 1.1776 -1.2236 -1.7700 687TIP3 H219106 5.176 2.412 1.240 1.5269 1.7131 0.2831 688TIP3 OH219107 1.601 3.050 6.868 0.7310 0.0467 0.0658 688TIP3 H119108 1.590 3.032 6.775 -0.1919 1.8520 -0.2116 688TIP3 H219109 1.600 2.963 6.910 1.0474 -0.7789 -1.5696 689TIP3 OH219110 2.132 0.262 6.159 0.4432 0.3536 -0.1124 689TIP3 H119111 2.076 0.327 6.200 -1.8724 -2.4932 1.6620 689TIP3 H219112 2.071 0.203 6.113 1.5567 -3.6420 2.9408 690TIP3 OH219113 4.351 2.999 6.706 -0.3524 0.6302 -0.7102 690TIP3 H119114 4.371 2.996 6.799 1.2123 -2.8903 -0.9801 690TIP3 H219115 4.261 2.967 6.699 0.3234 -1.4582 -0.4602 691TIP3 OH219116 3.404 1.686 0.202 0.0586 -0.3628 -0.1845 691TIP3 H119117 3.441 1.762 0.247 -2.2046 0.7711 -0.1093 691TIP3 H219118 3.368 1.721 0.120 -0.2850 -1.5114 -0.5477 692TIP3 OH219119 5.642 3.285 6.503 -0.1311 0.3305 0.2239 692TIP3 H119120 5.561 3.327 6.533 -0.0205 0.4841 0.3076 692TIP3 H219121 5.651 3.209 6.560 -0.6586 -0.1559 -0.3277 693TIP3 OH219122 0.248 6.291 5.693 0.1630 -0.1705 -0.4476 693TIP3 H119123 0.338 6.305 5.663 -0.0471 0.2515 -0.9082 693TIP3 H219124 0.235 6.197 5.687 0.9993 -0.3926 0.8857 694TIP3 OH219125 1.268 0.095 1.129 -0.0437 -0.7076 -0.2934 694TIP3 H119126 1.293 0.142 1.050 1.2844 -3.8786 -1.9426 694TIP3 H219127 1.173 0.106 1.135 0.1557 1.8539 -0.6514 695TIP3 OH219128 5.744 2.328 0.579 0.2830 -0.3796 0.3200 695TIP3 H119129 5.743 2.312 0.674 -2.0394 1.1780 0.6511 695TIP3 H219130 5.836 2.330 0.556 0.9820 0.7943 2.8572 696TIP3 OH219131 0.895 5.878 6.368 -0.2294 0.0804 0.0899 696TIP3 H119132 0.812 5.830 6.371 0.9554 -2.0527 1.4280 696TIP3 H219133 0.874 5.964 6.406 -1.5786 -0.8654 1.6334 697TIP3 OH219134 4.774 4.819 2.043 -0.3324 0.4779 0.7383 697TIP3 H119135 4.714 4.842 2.115 -1.6926 1.5410 -0.6789 697TIP3 H219136 4.730 4.850 1.964 1.3673 -0.1996 -0.5317 698TIP3 OH219137 5.328 0.132 5.924 0.5793 0.1733 0.1975 698TIP3 H119138 5.267 0.130 5.997 -0.0447 1.4443 -0.2627 698TIP3 H219139 5.278 0.100 5.849 0.5501 0.9170 -0.1160 699TIP3 OH219140 5.861 3.609 5.466 0.4006 0.1148 0.0380 699TIP3 H119141 5.860 3.591 5.372 -0.3655 0.1341 0.0296 699TIP3 H219142 5.835 3.701 5.473 2.4650 0.7309 0.1764 700TIP3 OH219143 6.228 4.516 2.270 0.3077 -0.0674 -0.0609 700TIP3 H119144 6.309 4.552 2.232 -0.9780 1.1097 -1.8335 700TIP3 H219145 6.255 4.433 2.309 2.6275 0.9184 0.6408 701TIP3 OH219146 4.125 0.733 6.616 0.1058 0.1634 -0.4946 701TIP3 H119147 4.201 0.738 6.673 1.0126 0.5221 -1.6764 701TIP3 H219148 4.050 0.734 6.675 0.9382 2.0695 0.6130 702TIP3 OH219149 0.099 5.346 6.850 0.6630 0.1631 0.1816 702TIP3 H119150 0.084 5.393 6.932 -0.7288 0.3709 -0.1642 702TIP3 H219151 0.066 5.258 6.866 -0.9577 0.5969 -0.5717 703TIP3 OH219152 3.238 4.118 0.979 0.0455 0.5644 0.4043 703TIP3 H119153 3.169 4.175 0.946 -0.1854 0.4558 0.6917 703TIP3 H219154 3.223 4.115 1.074 -1.7357 -2.3079 0.1179 704TIP3 OH219155 2.994 5.096 0.395 -0.1044 -0.0445 0.4751 704TIP3 H119156 2.988 5.121 0.303 -0.0502 -0.2966 0.4030 704TIP3 H219157 3.010 5.178 0.442 -2.0362 0.3848 0.4642 705TIP3 OH219158 6.332 6.381 6.389 -0.0600 0.3738 -0.2993 705TIP3 H119159 6.386 6.392 6.311 0.1908 1.0654 -0.0421 705TIP3 H219160 6.376 6.312 6.440 1.5364 2.0194 0.6708 706TIP3 OH219161 0.899 1.899 6.654 0.6791 -0.7056 -0.0284 706TIP3 H119162 0.900 1.988 6.620 0.0742 -0.5219 0.4141 706TIP3 H219163 0.926 1.908 6.745 -1.1411 -0.7220 0.5473 707TIP3 OH219164 4.072 5.843 7.063 0.8630 0.0116 -0.1668 707TIP3 H119165 4.084 5.858 7.157 0.9616 -0.3893 -0.1133 707TIP3 H219166 3.977 5.836 7.052 0.7920 0.9390 -0.2397 708TIP3 OH219167 6.043 0.467 0.934 -0.3626 0.1524 -0.1181 708TIP3 H119168 6.115 0.418 0.972 0.8028 1.2478 -0.8500 708TIP3 H219169 5.978 0.472 1.004 -0.1283 -1.6113 0.2603 709TIP3 OH219170 0.119 4.698 6.446 -0.1664 0.3805 -0.0882 709TIP3 H119171 0.167 4.780 6.438 -0.2891 0.5459 0.8045 709TIP3 H219172 0.149 4.645 6.372 1.1703 0.5789 0.3009 710TIP3 OH219173 3.996 2.230 7.019 -0.3142 0.0193 -0.1699 710TIP3 H119174 3.962 2.256 6.933 1.9635 -1.5139 -1.6411 710TIP3 H219175 4.091 2.237 7.011 -0.0269 -0.0313 2.3087 711TIP3 OH219176 5.762 3.845 5.492 0.4040 -0.0558 0.1811 711TIP3 H119177 5.779 3.936 5.515 -0.8442 0.6641 -1.5350 711TIP3 H219178 5.667 3.839 5.484 0.5340 -1.1915 -0.9174 712TIP3 OH219179 0.562 4.095 1.030 -0.7053 -0.6222 -0.1915 712TIP3 H119180 0.482 4.045 1.011 -0.4928 0.1154 -3.7183 712TIP3 H219181 0.630 4.051 0.979 0.1605 1.2751 -0.7796 713TIP3 OH219182 0.331 5.051 5.843 0.1101 0.4563 -0.2742 713TIP3 H119183 0.313 5.099 5.924 -0.5252 -1.0531 0.5111 713TIP3 H219184 0.249 5.005 5.824 0.8794 -0.7826 -0.6669 714TIP3 OH219185 3.765 6.199 1.678 -0.2741 0.1354 0.4836 714TIP3 H119186 3.754 6.172 1.770 0.7948 -1.7575 0.1203 714TIP3 H219187 3.687 6.165 1.634 0.5924 -1.6774 0.2165 715TIP3 OH219188 1.151 2.213 1.344 -0.4064 -0.1518 0.2892 715TIP3 H119189 1.228 2.181 1.391 0.8025 0.0979 -1.4165 715TIP3 H219190 1.098 2.134 1.329 0.3437 -0.6145 0.0107 716TIP3 OH219191 1.360 0.088 7.471 -0.4939 0.0146 -0.2655 716TIP3 H119192 1.427 0.020 7.473 -0.9516 -0.4562 2.2682 716TIP3 H219193 1.351 0.117 0.037 -2.0294 1.7689 -0.8977 717TIP3 OH219194 1.436 4.248 6.159 0.4122 -0.0507 0.1792 717TIP3 H119195 1.354 4.256 6.109 0.2167 0.2537 0.5415 717TIP3 H219196 1.421 4.172 6.216 -0.6964 1.5728 2.1974 718TIP3 OH219197 2.864 2.540 5.714 -0.1098 -0.0811 -0.2752 718TIP3 H119198 2.954 2.510 5.702 -0.3393 -0.9601 0.1238 718TIP3 H219199 2.820 2.520 5.631 0.0815 0.4614 -0.5147 719TIP3 OH219200 3.547 4.161 5.187 -0.0997 -0.4162 0.0448 719TIP3 H119201 3.516 4.076 5.219 0.1342 0.2728 2.3266 719TIP3 H219202 3.486 4.185 5.117 -1.2026 -1.6848 0.5255 720TIP3 OH219203 5.298 1.225 7.520 -0.5457 0.0030 0.0920 720TIP3 H119204 5.215 1.256 7.484 0.4641 3.7120 0.5297 720TIP3 H219205 5.364 1.257 7.458 0.6923 -2.0710 0.2308 721TIP3 OH219206 6.092 3.300 2.771 0.3457 -0.3470 -0.2331 721TIP3 H119207 6.007 3.313 2.729 -0.2065 -0.2342 0.9027 721TIP3 H219208 6.137 3.237 2.714 -0.8736 -1.1839 -0.3183 722TIP3 OH219209 6.038 6.412 2.053 0.3332 0.2828 -0.2008 722TIP3 H119210 5.962 6.390 2.000 1.1808 -0.9700 -0.9476 722TIP3 H219211 6.003 6.464 2.126 -1.3872 -1.1292 0.0423 723TIP3 OH219212 2.342 4.709 1.743 0.3271 0.6964 0.4888 723TIP3 H119213 2.370 4.633 1.691 1.9486 0.9949 0.8634 723TIP3 H219214 2.420 4.733 1.794 0.0123 2.9043 0.0372 724TIP3 OH219215 0.645 0.546 5.809 0.6472 0.1915 0.0566 724TIP3 H119216 0.695 0.590 5.739 -2.0882 0.1098 -2.1000 724TIP3 H219217 0.564 0.596 5.815 0.6096 -0.0582 2.9984 725TIP3 OH219218 6.459 2.038 0.185 -0.1636 0.0052 0.0881 725TIP3 H119219 6.443 2.130 0.167 -0.6609 -0.0462 0.2578 725TIP3 H219220 6.406 1.991 0.121 -1.0637 -0.1667 0.9265 726TIP3 OH219221 3.246 4.110 1.312 -0.3034 -0.7860 -0.1469 726TIP3 H119222 3.271 4.039 1.371 -0.2998 0.8309 1.8992 726TIP3 H219223 3.323 4.167 1.308 -1.1815 0.5019 0.4494 727TIP3 OH219224 6.067 6.104 0.636 -0.0973 -0.0401 0.2006 727TIP3 H119225 6.161 6.092 0.650 0.1999 2.9792 1.7271 727TIP3 H219226 6.053 6.079 0.545 2.5244 0.9204 -0.5727 728TIP3 OH219227 1.438 2.020 1.719 0.3300 0.0408 -0.0034 728TIP3 H119228 1.485 1.979 1.791 0.5120 -0.0594 -0.1782 728TIP3 H219229 1.351 1.979 1.721 -0.2548 1.2691 1.2306 729TIP3 OH219230 1.562 3.792 1.773 -0.4153 0.0383 0.0342 729TIP3 H119231 1.568 3.696 1.766 0.1735 -0.1378 2.1592 729TIP3 H219232 1.485 3.807 1.827 0.8359 0.5839 1.7665 730TIP3 OH219233 0.160 1.309 0.551 -0.0965 0.0578 0.0677 730TIP3 H119234 0.092 1.241 0.550 -1.2066 1.1431 -0.0040 730TIP3 H219235 0.240 1.261 0.571 -0.8136 -1.3121 -0.1739 731TIP3 OH219236 5.722 4.366 7.097 0.1892 -0.0895 -0.1938 731TIP3 H119237 5.746 4.301 7.162 1.6448 -0.2777 -0.8908 731TIP3 H219238 5.748 4.450 7.136 -1.0331 0.0367 0.4012 732TIP3 OH219239 5.966 2.638 1.925 0.2120 -0.4612 -0.2598 732TIP3 H119240 5.894 2.640 1.988 -2.2614 0.2952 -2.9031 732TIP3 H219241 6.001 2.549 1.931 -1.0749 -0.9132 0.9557 733TIP3 OH219242 2.248 2.392 1.244 -0.3231 0.0612 -0.7554 733TIP3 H119243 2.300 2.460 1.202 -0.4433 0.9685 0.5184 733TIP3 H219244 2.231 2.425 1.332 -2.1653 -0.6912 -0.7802 734TIP3 OH219245 1.521 3.051 0.421 -0.3847 0.1414 0.4722 734TIP3 H119246 1.496 2.959 0.418 -1.0580 0.2301 2.3959 734TIP3 H219247 1.468 3.089 0.491 1.2533 1.5479 1.0376 735TIP3 OH219248 2.538 0.268 7.154 0.3958 -0.0470 -0.2328 735TIP3 H119249 2.468 0.329 7.178 0.7195 -0.1185 0.9624 735TIP3 H219250 2.619 0.314 7.179 0.6179 -1.2433 1.4518 736TIP3 OH219251 2.214 0.861 0.809 -0.3826 0.2347 0.1392 736TIP3 H119252 2.178 0.949 0.806 0.9746 0.8428 0.9493 736TIP3 H219253 2.173 0.821 0.886 1.0354 1.1263 1.4133 737TIP3 OH219254 0.612 0.256 5.924 -0.1443 0.5018 0.4461 737TIP3 H119255 0.648 0.331 5.877 -0.8394 1.1800 0.9675 737TIP3 H219256 0.686 0.197 5.935 0.4169 1.1108 0.0235 738TIP3 OH219257 2.941 3.259 5.923 0.4017 0.3718 0.1586 738TIP3 H119258 2.873 3.299 5.977 0.6166 -1.0356 1.5479 738TIP3 H219259 3.006 3.328 5.911 -1.5705 2.0169 -1.8958 739TIP3 OH219260 1.866 2.515 0.880 -0.0844 -0.0307 0.0254 739TIP3 H119261 1.829 2.430 0.902 0.0451 0.0907 0.7372 739TIP3 H219262 1.797 2.577 0.900 0.0848 0.0940 0.2283 740TIP3 OH219263 4.254 6.462 0.459 -0.7656 0.4574 -0.4104 740TIP3 H119264 4.208 0.024 0.526 -0.2178 1.2944 -0.6551 740TIP3 H219265 4.288 0.039 0.398 2.3743 0.0867 0.7480 741TIP3 OH219266 5.386 1.985 1.019 0.2678 -0.2779 0.1916 741TIP3 H119267 5.392 1.937 1.102 1.4277 0.5422 0.6167 741TIP3 H219268 5.431 2.068 1.037 1.0858 -0.3452 -1.4380 742TIP3 OH219269 2.854 3.995 0.857 -0.2765 -0.4649 -0.1339 742TIP3 H119270 2.806 4.078 0.857 -0.8534 -0.7898 -0.2807 742TIP3 H219271 2.799 3.936 0.909 0.4312 -0.5904 0.4944 743TIP3 OH219272 4.179 3.551 7.290 -0.3768 -0.0931 -0.8521 743TIP3 H119273 4.163 3.644 7.276 -1.5219 0.0210 0.8984 743TIP3 H219274 4.120 3.507 7.229 -0.7702 0.3256 -0.7768 744TIP3 OH219275 1.099 6.077 6.080 0.3627 0.1123 0.5863 744TIP3 H119276 1.142 6.007 6.031 -0.7771 -1.0199 1.1271 744TIP3 H219277 1.116 6.056 6.172 0.1782 0.6528 0.7468 745TIP3 OH219278 5.161 2.794 6.595 0.1703 0.2785 1.0156 745TIP3 H119279 5.080 2.753 6.624 -0.0433 -0.4221 -0.4454 745TIP3 H219280 5.155 2.794 6.499 1.2123 1.6381 0.9184 746TIP3 OH219281 5.531 3.632 1.932 -0.0619 -0.7214 0.5721 746TIP3 H119282 5.559 3.721 1.956 2.1548 -0.2551 -2.9217 746TIP3 H219283 5.592 3.575 1.979 -0.4259 -0.3080 1.5639 747TIP3 OH219284 1.520 4.078 6.564 0.3997 -0.7121 -0.5060 747TIP3 H119285 1.470 4.007 6.606 -3.2228 -0.0366 -3.1366 747TIP3 H219286 1.501 4.155 6.618 0.2768 -0.8285 -0.3795 748TIP3 OH219287 4.277 4.132 6.308 0.6267 0.3989 -0.2350 748TIP3 H119288 4.298 4.202 6.370 -0.5423 1.4695 -1.0005 748TIP3 H219289 4.185 4.146 6.287 0.4209 -1.2804 -0.5545 749TIP3 OH219290 3.444 2.588 6.949 0.3408 -0.0307 0.5091 749TIP3 H119291 3.393 2.534 6.889 0.2115 -0.1883 0.7591 749TIP3 H219292 3.472 2.527 7.018 1.2068 -0.0363 0.1619 750TIP3 OH219293 1.595 5.017 7.363 -0.2578 0.0726 0.0896 750TIP3 H119294 1.517 5.013 7.419 -0.5900 3.0991 0.0281 750TIP3 H219295 1.560 5.022 7.274 -0.1018 1.9318 0.0876 751TIP3 OH219296 0.503 5.191 2.382 -0.4151 -0.0898 -0.0268 751TIP3 H119297 0.592 5.174 2.353 -0.0455 0.0246 1.0009 751TIP3 H219298 0.500 5.285 2.399 -1.6334 0.5203 -2.9407 752TIP3 OH219299 1.994 2.921 6.453 0.1620 0.2450 -0.2846 752TIP3 H119300 2.057 2.882 6.392 -0.0006 -1.0225 0.3155 752TIP3 H219301 1.946 2.846 6.488 1.0563 0.7873 2.3049 753TIP3 OH219302 2.656 0.664 7.421 0.1568 0.3788 0.2079 753TIP3 H119303 2.690 0.604 7.354 -0.0730 0.6621 -0.1643 753TIP3 H219304 2.561 0.648 7.421 0.1116 0.6509 0.2002 754TIP3 OH219305 4.014 5.239 0.640 -0.0782 0.3242 0.2045 754TIP3 H119306 3.970 5.173 0.585 -0.6028 0.5563 0.3456 754TIP3 H219307 3.944 5.278 0.692 -0.0145 2.0622 -0.9503 755TIP3 OH219308 0.882 4.652 5.933 -0.3029 -0.3889 0.6739 755TIP3 H119309 0.885 4.636 5.838 -1.0769 -0.8926 0.7178 755TIP3 H219310 0.792 4.681 5.949 -0.3680 -0.9412 1.3438 756TIP3 OH219311 1.637 1.632 6.547 0.0114 -0.1293 0.1802 756TIP3 H119312 1.595 1.547 6.531 1.1390 -1.0154 1.6722 756TIP3 H219313 1.566 1.696 6.539 -0.7394 -1.0938 -1.6795 757TIP3 OH219314 6.034 1.156 5.435 0.2341 -0.5745 0.0662 757TIP3 H119315 6.129 1.164 5.433 0.2329 0.1147 1.7412 757TIP3 H219316 6.012 1.150 5.527 -1.4524 0.5986 -0.2239 758TIP3 OH219317 0.905 5.329 1.793 0.7746 -0.0187 0.6319 758TIP3 H119318 0.904 5.235 1.776 -1.2985 -0.0058 0.3547 758TIP3 H219319 0.868 5.337 1.881 0.8660 0.5313 0.6227 759TIP3 OH219320 5.853 4.597 6.097 -0.0650 0.1849 -0.7147 759TIP3 H119321 5.860 4.624 6.006 -1.9593 1.3251 -0.5692 759TIP3 H219322 5.934 4.548 6.114 0.5406 0.3652 -2.8400 760TIP3 OH219323 0.318 5.081 0.233 -0.0693 -0.0584 -0.2210 760TIP3 H119324 0.313 4.986 0.222 1.2183 -0.2222 0.3709 760TIP3 H219325 0.323 5.094 0.328 -3.0094 0.7986 -0.1033 761TIP3 OH219326 0.133 1.051 6.596 -0.1592 0.1741 0.9323 761TIP3 H119327 0.156 1.109 6.522 -0.2342 0.0188 0.7879 761TIP3 H219328 0.041 1.070 6.614 -0.5347 -0.7687 0.0942 762TIP3 OH219329 6.072 3.402 1.696 -0.3164 0.0139 0.2811 762TIP3 H119330 6.030 3.464 1.636 0.2049 -0.0835 -0.1876 762TIP3 H219331 6.028 3.418 1.780 -0.2688 0.9464 0.1453 763TIP3 OH219332 0.787 3.129 0.971 -0.4364 -0.4217 -0.0441 763TIP3 H119333 0.810 3.036 0.974 1.1696 -0.0246 1.3711 763TIP3 H219334 0.816 3.157 0.884 2.0415 -0.5820 0.6625 764TIP3 OH219335 5.751 2.380 7.032 -0.2457 0.5664 -0.4449 764TIP3 H119336 5.837 2.371 7.074 -0.3899 -0.8552 -0.4030 764TIP3 H219337 5.762 2.341 6.946 -0.3764 2.0525 -1.1595 765TIP3 OH219338 1.338 3.350 0.076 0.0605 0.0179 0.4246 765TIP3 H119339 1.388 3.273 0.103 0.4811 0.4788 0.9718 765TIP3 H219340 1.291 3.377 0.155 -0.7838 -0.1937 0.0097 766TIP3 OH219341 2.424 5.624 6.377 1.2128 -0.1762 -0.5219 766TIP3 H119342 2.473 5.687 6.431 -0.7458 1.5762 -0.6777 766TIP3 H219343 2.411 5.548 6.435 2.4534 0.0771 0.1280 767TIP3 OH219344 5.604 6.120 1.781 0.0948 -0.0369 -0.1370 767TIP3 H119345 5.626 6.031 1.754 -1.8388 -0.2515 -1.1297 767TIP3 H219346 5.637 6.175 1.710 0.7934 0.0154 0.2148 768TIP3 OH219347 6.034 5.298 0.852 -0.2351 0.0655 -0.9672 768TIP3 H119348 6.066 5.217 0.892 -1.6344 0.1102 0.3641 768TIP3 H219349 6.072 5.368 0.906 0.5386 0.2818 -1.7816 769TIP3 OH219350 1.345 3.158 6.254 0.3845 -0.0329 0.2316 769TIP3 H119351 1.409 3.103 6.299 -1.7143 -0.7248 2.5556 769TIP3 H219352 1.339 3.120 6.166 0.1511 -2.6125 1.2774 770TIP3 OH219353 4.859 6.380 7.386 0.1376 -0.0538 -0.0939 770TIP3 H119354 4.912 6.394 7.465 -0.2913 -0.4736 0.2777 770TIP3 H219355 4.798 6.453 7.385 0.8105 0.5132 -0.6043 771TIP3 OH219356 6.469 3.208 6.756 -0.4554 0.3141 -0.0737 771TIP3 H119357 0.006 3.133 6.809 1.3871 0.9684 0.0496 771TIP3 H219358 0.061 3.258 6.746 -0.8025 0.4128 -3.1905 772TIP3 OH219359 3.575 4.253 1.683 0.2106 -0.0680 -0.2159 772TIP3 H119360 3.579 4.180 1.746 0.4853 -1.0425 -1.3374 772TIP3 H219361 3.622 4.324 1.726 -0.7019 -0.2883 1.2188 773TIP3 OH219362 4.166 1.723 0.904 0.0170 -0.1471 -0.1068 773TIP3 H119363 4.259 1.729 0.924 0.0876 -1.3187 -0.0148 773TIP3 H219364 4.162 1.692 0.814 -0.3108 1.9393 -0.8676 774TIP3 OH219365 6.312 0.810 6.000 0.1900 -0.1729 -0.1969 774TIP3 H119366 6.348 0.799 5.912 -0.9233 -1.2211 -0.5355 774TIP3 H219367 6.372 0.760 6.057 -1.2634 -2.9242 -0.9085 775TIP3 OH219368 6.110 3.125 0.300 0.2448 -0.0967 0.5275 775TIP3 H119369 6.123 3.217 0.324 2.9476 0.3132 -1.8927 775TIP3 H219370 6.051 3.129 0.224 -0.0640 -0.4384 0.7478 776TIP3 OH219371 1.777 1.694 0.634 -0.0287 -0.0525 0.2722 776TIP3 H119372 1.719 1.621 0.612 -0.2252 0.4900 -1.1769 776TIP3 H219373 1.860 1.653 0.657 -0.4307 -0.7737 0.4579 777TIP3 OH219374 0.930 0.729 6.027 0.0430 0.0121 0.0207 777TIP3 H119375 0.994 0.788 6.067 -1.1008 1.2352 0.1107 777TIP3 H219376 0.917 0.764 5.939 0.4132 -0.9782 -0.4398 778TIP3 OH219377 5.028 2.053 0.348 0.5153 -0.3312 0.0273 778TIP3 H119378 5.032 1.969 0.393 0.6115 -0.1389 0.3828 778TIP3 H219379 5.052 2.033 0.257 2.3150 -0.4176 0.4784 779TIP3 OH219380 4.906 4.804 1.731 -0.0032 0.3576 0.4548 779TIP3 H119381 4.838 4.794 1.664 -0.8981 -0.6048 1.4607 779TIP3 H219382 4.862 4.854 1.800 -0.0454 -1.1448 1.5559 780TIP3 OH219383 5.650 4.424 1.217 0.9588 0.3371 -0.3237 780TIP3 H119384 5.694 4.414 1.133 1.3923 -0.1476 -0.0431 780TIP3 H219385 5.686 4.355 1.272 0.3869 0.3963 0.1430 781TIP3 OH219386 1.695 0.163 5.854 0.1134 -0.4733 0.0765 781TIP3 H119387 1.605 0.195 5.862 -0.2272 -1.8240 3.8240 781TIP3 H219388 1.708 0.152 5.760 -3.1557 0.9797 -0.7069 782TIP3 OH219389 1.533 3.768 0.934 0.3484 -0.2636 0.3394 782TIP3 H119390 1.503 3.805 1.017 -0.4790 -0.7139 0.2399 782TIP3 H219391 1.459 3.778 0.875 1.1548 0.6652 -0.5481 783TIP3 OH219392 1.025 4.804 1.173 0.6285 0.1785 -0.6199 783TIP3 H119393 1.063 4.720 1.148 -0.0623 -0.0296 -0.9860 783TIP3 H219394 1.089 4.869 1.142 1.5640 -0.2333 0.4028 784TIP3 OH219395 6.183 0.193 7.473 0.6717 0.5107 0.0334 784TIP3 H119396 6.197 0.116 0.004 2.0331 0.7077 0.0061 784TIP3 H219397 6.121 0.247 7.521 2.1263 0.8772 1.5976 785TIP3 OH219398 0.749 5.001 0.372 1.0843 -0.2518 -1.2144 785TIP3 H119399 0.826 4.966 0.327 0.4217 -1.6508 -1.2984 785TIP3 H219400 0.783 5.075 0.423 2.5789 -1.1519 -0.8374 786TIP3 OH219401 1.741 4.093 0.094 -0.1862 0.3654 -0.1280 786TIP3 H119402 1.772 4.181 0.074 1.6148 0.1885 1.6162 786TIP3 H219403 1.674 4.106 0.161 0.1666 0.4143 0.2191 787TIP3 OH219404 5.440 1.016 1.673 -0.2434 0.5730 -0.4595 787TIP3 H119405 5.354 1.042 1.704 0.2788 0.7708 0.8828 787TIP3 H219406 5.477 1.096 1.636 -0.4129 0.6230 -0.5213 788TIP3 OH219407 1.031 2.407 7.071 -0.3455 -0.2565 -0.5814 788TIP3 H119408 1.011 2.392 6.979 -1.9113 -0.0798 -0.2993 788TIP3 H219409 1.052 2.320 7.105 2.2906 -0.0689 -1.5020 789TIP3 OH219410 5.085 1.855 6.585 0.1866 -0.9217 -0.1743 789TIP3 H119411 5.152 1.919 6.563 0.9992 -1.6606 0.1285 789TIP3 H219412 5.003 1.894 6.552 0.9038 -0.5220 -1.5523 790TIP3 OH219413 5.851 2.048 6.169 -0.2239 -0.3876 -0.3075 790TIP3 H119414 5.794 1.981 6.130 0.0503 -0.6135 -0.3305 790TIP3 H219415 5.908 2.075 6.096 0.9854 -1.5539 0.1547 791TIP3 OH219416 1.557 0.753 7.201 0.0701 0.3371 0.0073 791TIP3 H119417 1.552 0.682 7.264 -0.7443 0.1712 -0.2362 791TIP3 H219418 1.507 0.722 7.125 -0.3483 1.1850 -0.0819 792TIP3 OH219419 1.749 3.904 5.599 0.0814 0.7547 0.0748 792TIP3 H119420 1.841 3.915 5.575 0.3131 0.1155 0.6256 792TIP3 H219421 1.750 3.834 5.665 -0.8135 0.6400 -0.0220 793TIP3 OH219422 2.105 1.115 0.865 0.8191 0.7712 0.1598 793TIP3 H119423 2.103 1.184 0.798 -1.5497 0.8125 0.2145 793TIP3 H219424 2.103 1.163 0.948 1.4378 0.6676 0.2382 794TIP3 OH219425 4.957 5.883 2.350 0.9410 -0.2580 0.0045 794TIP3 H119426 4.878 5.854 2.305 0.6719 0.2104 0.1722 794TIP3 H219427 4.935 5.969 2.386 0.9034 -0.9102 1.6528 795TIP3 OH219428 0.313 5.525 6.798 0.0849 -0.4239 -0.1354 795TIP3 H119429 0.249 5.461 6.828 0.0590 -0.5357 -0.4292 795TIP3 H219430 0.335 5.498 6.709 0.9972 -0.7358 0.1741 796TIP3 OH219431 5.609 1.516 7.489 0.6036 -0.4463 -0.7296 796TIP3 H119432 5.608 1.554 7.401 -0.3642 -1.0183 -0.9826 796TIP3 H219433 5.644 1.428 7.476 0.5249 -0.5080 -0.5260 797TIP3 OH219434 2.167 2.730 1.381 0.1830 0.4966 -0.0041 797TIP3 H119435 2.081 2.715 1.342 -0.0697 -2.1823 1.3517 797TIP3 H219436 2.152 2.796 1.449 -0.9247 -0.3090 0.5573 798TIP3 OH219437 4.438 1.910 0.622 -0.0900 -0.0005 -0.1004 798TIP3 H119438 4.433 1.967 0.699 0.6773 1.6586 -1.2245 798TIP3 H219439 4.480 1.964 0.555 0.8993 -1.9980 -1.1563 799TIP3 OH219440 4.366 2.273 5.648 -0.1559 -0.3005 0.1787 799TIP3 H119441 4.368 2.364 5.678 0.9598 -0.2330 -0.0314 799TIP3 H219442 4.274 2.254 5.632 -0.3548 0.9540 -0.2418 800TIP3 OH219443 5.533 6.276 1.071 0.2163 -0.4339 0.4964 800TIP3 H119444 5.551 6.191 1.111 -0.7744 -0.6311 0.5304 800TIP3 H219445 5.535 6.259 0.976 -2.3313 -1.0349 0.4873 801TIP3 OH219446 3.502 3.188 6.510 -0.3082 0.6114 -0.5662 801TIP3 H119447 3.524 3.278 6.487 -0.8826 0.9438 0.1625 801TIP3 H219448 3.418 3.172 6.468 -0.5963 0.6893 -0.0285 802TIP3 OH219449 6.449 3.907 6.990 0.0827 -0.4202 -0.4351 802TIP3 H119450 6.474 3.989 6.947 0.3186 -0.6381 -0.7216 802TIP3 H219451 6.394 3.863 6.926 -0.1763 -0.4123 -0.2172 803TIP3 OH219452 3.994 5.773 0.553 0.7904 -0.2374 -0.2095 803TIP3 H119453 4.025 5.724 0.477 0.8265 -0.5525 0.0047 803TIP3 H219454 3.907 5.804 0.528 1.4642 1.0893 -1.0065 804TIP3 OH219455 0.806 1.145 7.019 0.5420 -0.1182 -0.6944 804TIP3 H119456 0.802 1.057 6.980 0.4836 -0.1711 -0.5695 804TIP3 H219457 0.736 1.146 7.084 -1.4958 1.0633 -2.7846 805TIP3 OH219458 6.184 1.904 0.488 -0.0634 -0.1795 -0.0902 805TIP3 H119459 6.169 1.821 0.533 -1.3401 0.7549 1.3151 805TIP3 H219460 6.111 1.912 0.427 -0.2113 0.1265 0.1249 806TIP3 OH219461 4.266 5.022 0.577 -0.7507 0.0931 0.5931 806TIP3 H119462 4.345 5.070 0.603 -0.0425 -0.2033 -0.8811 806TIP3 H219463 4.254 4.956 0.645 1.2254 -0.8958 0.0584 807TIP3 OH219464 0.570 4.794 5.733 0.4035 -0.3815 0.2289 807TIP3 H119465 0.501 4.764 5.792 1.2018 -2.2636 0.2709 807TIP3 H219466 0.524 4.849 5.669 -1.2144 -1.8486 0.0515 808TIP3 OH219467 1.621 2.528 6.468 -0.2109 0.2729 -0.1023 808TIP3 H119468 1.606 2.488 6.383 -0.3816 -0.8278 0.4296 808TIP3 H219469 1.533 2.547 6.502 -0.1312 1.1119 -0.3522 809TIP3 OH219470 2.268 2.037 0.838 -0.7281 -0.1869 -0.2073 809TIP3 H119471 2.333 2.100 0.868 -0.9546 0.7675 -1.6216 809TIP3 H219472 2.303 2.005 0.754 -1.1023 -1.2052 0.0058 810TIP3 OH219473 1.526 2.794 7.276 -0.1604 -0.9888 0.2781 810TIP3 H119474 1.598 2.732 7.275 1.2617 0.5775 -1.4802 810TIP3 H219475 1.514 2.819 7.184 -1.6049 0.3092 0.7612 811TIP3 OH219476 0.095 4.324 5.893 -0.1982 -0.3022 0.2535 811TIP3 H119477 0.119 4.248 5.840 -0.2018 0.4722 -0.9008 811TIP3 H219478 0.164 4.329 5.960 0.5541 -0.5419 -0.4784 812TIP3 OH219479 0.830 2.294 0.296 -0.3253 -0.2735 0.0544 812TIP3 H119480 0.785 2.287 0.380 -0.9522 0.6236 -0.1933 812TIP3 H219481 0.857 2.205 0.276 1.1221 -0.3185 1.8908 813TIP3 OH219482 3.990 1.246 0.390 -0.0310 -0.2005 0.4502 813TIP3 H119483 3.901 1.213 0.375 0.1475 -0.7140 0.5108 813TIP3 H219484 4.046 1.184 0.343 0.2417 0.5805 -0.2727 814TIP3 OH219485 5.540 5.209 5.737 -0.0310 -0.1589 -0.4944 814TIP3 H119486 5.494 5.284 5.776 -1.9481 -1.7071 0.4360 814TIP3 H219487 5.631 5.238 5.730 -0.5078 1.8930 0.7406 815TIP3 OH219488 4.844 0.404 0.434 0.4370 0.0497 0.4702 815TIP3 H119489 4.900 0.450 0.371 0.4275 -1.3939 -0.6533 815TIP3 H219490 4.809 0.473 0.490 0.7417 1.3481 -0.8718 816TIP3 OH219491 3.322 3.665 1.844 -0.4688 -0.8601 0.0599 816TIP3 H119492 3.415 3.686 1.839 -0.7594 0.2844 -1.1769 816TIP3 H219493 3.310 3.629 1.932 0.9476 -0.0428 0.6202 817TIP3 OH219494 1.246 4.325 1.290 -0.4612 0.0998 0.5262 817TIP3 H119495 1.286 4.249 1.249 -0.5258 -0.7399 1.9330 817TIP3 H219496 1.155 4.323 1.261 -0.1434 0.4614 -0.5391 818TIP3 OH219497 0.441 3.954 6.053 0.1920 -0.6702 -0.2097 818TIP3 H119498 0.386 3.905 5.992 -0.7962 -1.7713 1.5066 818TIP3 H219499 0.401 3.941 6.138 0.5576 2.2419 0.5106 819TIP3 OH219500 2.658 0.213 1.072 -0.3811 -0.0073 -0.1582 819TIP3 H119501 2.583 0.177 1.025 1.3808 -0.6290 -2.7202 819TIP3 H219502 2.728 0.217 1.007 1.9610 0.1724 2.1745 820TIP3 OH219503 5.541 3.758 0.489 -1.0522 -0.1551 -0.3460 820TIP3 H119504 5.448 3.775 0.475 -0.6969 3.2539 0.6411 820TIP3 H219505 5.557 3.785 0.580 0.6139 -2.3138 0.0887 821TIP3 OH219506 3.501 1.933 1.075 -0.0016 -0.6122 0.0574 821TIP3 H119507 3.511 1.908 1.167 0.4420 -0.0625 0.1660 821TIP3 H219508 3.587 1.915 1.036 -0.4812 -1.7955 -0.4949 822TIP3 OH219509 4.653 0.982 5.875 0.1484 0.3684 0.0004 822TIP3 H119510 4.678 1.038 5.802 1.8222 -1.7777 -1.1652 822TIP3 H219511 4.570 0.943 5.848 0.6423 -0.2323 -0.6648 823TIP3 OH219512 5.897 4.529 5.528 -0.0377 0.2600 0.1420 823TIP3 H119513 5.965 4.479 5.482 0.2896 0.8914 -0.0733 823TIP3 H219514 5.814 4.496 5.493 0.0864 -1.3818 1.2793 824TIP3 OH219515 6.371 1.264 1.219 0.2930 -0.2428 -0.0306 824TIP3 H119516 6.367 1.216 1.136 -0.1900 1.1732 -0.8648 824TIP3 H219517 6.371 1.196 1.286 1.3273 -1.4389 -1.1966 825TIP3 OH219518 0.223 2.246 1.743 -0.2282 0.0187 -0.0866 825TIP3 H119519 0.168 2.325 1.744 -2.4387 -1.4431 0.8485 825TIP3 H219520 0.207 2.205 1.827 0.0012 -1.9889 -0.9710 826TIP3 OH219521 1.509 1.323 6.571 0.0977 0.1300 0.0269 826TIP3 H119522 1.567 1.247 6.573 -1.1171 -0.8104 2.0650 826TIP3 H219523 1.437 1.296 6.514 -0.2093 -0.1566 0.5483 827TIP3 OH219524 0.365 3.242 1.362 -0.1841 0.5942 0.0712 827TIP3 H119525 0.448 3.245 1.314 0.3438 -2.4674 0.5833 827TIP3 H219526 0.389 3.209 1.449 -1.7975 1.0104 0.7247 828TIP3 OH219527 0.365 1.615 5.903 0.0810 -0.2245 0.2059 828TIP3 H119528 0.299 1.547 5.891 -0.1743 -0.4898 2.5588 828TIP3 H219529 0.350 1.676 5.831 -0.6734 -1.8693 -1.0839 829TIP3 OH219530 0.129 3.870 0.734 -0.6232 -0.5503 0.3110 829TIP3 H119531 0.216 3.908 0.743 -0.2215 -1.4529 0.3649 829TIP3 H219532 0.114 3.863 0.640 -1.3750 1.2104 0.2695 830TIP3 OH219533 1.640 4.633 0.225 0.1065 -0.2980 -0.0629 830TIP3 H119534 1.704 4.664 0.288 -1.8657 1.4814 1.1926 830TIP3 H219535 1.654 4.687 0.147 -0.4651 0.8026 0.5703 831TIP3 OH219536 0.119 0.921 0.736 -0.6359 0.4448 -0.4511 831TIP3 H119537 0.066 0.871 0.674 -1.3705 -0.1703 0.6457 831TIP3 H219538 0.209 0.893 0.720 -0.8870 -0.1400 -0.8466 832TIP3 OH219539 4.863 5.806 0.009 -0.7474 -0.1470 0.3208 832TIP3 H119540 4.891 5.770 0.093 1.1225 -1.4884 -0.8004 832TIP3 H219541 4.924 5.878 7.517 -1.4304 0.4399 0.3269 833TIP3 OH219542 1.435 0.252 5.834 0.0917 0.3334 -0.4956 833TIP3 H119543 1.343 0.256 5.858 -0.2093 0.2385 -1.6115 833TIP3 H219544 1.436 0.221 5.744 1.3059 -1.3889 0.0560 834TIP3 OH219545 3.828 0.107 6.379 0.0023 0.2979 -0.5708 834TIP3 H119546 3.898 0.088 6.441 -0.6015 0.0701 0.0485 834TIP3 H219547 3.855 0.190 6.338 -0.4028 1.3767 1.2227 835TIP3 OH219548 0.398 3.822 7.464 0.9343 -0.3980 -0.0546 835TIP3 H119549 0.347 3.781 0.009 -0.3254 2.0041 0.5366 835TIP3 H219550 0.434 3.748 7.415 -0.8564 -2.2031 1.1653 836TIP3 OH219551 0.785 3.594 6.336 0.3536 -0.0953 -0.3674 836TIP3 H119552 0.736 3.525 6.294 -2.2061 1.1343 0.3950 836TIP3 H219553 0.747 3.675 6.302 -0.7999 0.9429 2.9748 837TIP3 OH219554 3.765 1.248 0.636 -0.3448 -0.4500 -0.1245 837TIP3 H119555 3.756 1.258 0.542 -0.4223 -2.8263 -0.4445 837TIP3 H219556 3.762 1.337 0.671 -0.3316 0.4757 -2.3438 838TIP3 OH219557 1.644 1.731 6.994 0.3943 -0.1523 0.4027 838TIP3 H119558 1.645 1.798 7.062 -0.5908 -1.3601 1.6621 838TIP3 H219559 1.569 1.676 7.016 0.6478 -1.1479 -1.1048 839TIP3 OH219560 4.975 2.936 5.632 -0.0374 0.0495 0.2721 839TIP3 H119561 5.052 2.883 5.653 0.9362 0.6290 -1.5951 839TIP3 H219562 5.003 3.026 5.647 -1.3865 0.1607 2.5177 840TIP3 OH219563 0.864 6.128 0.252 0.6605 0.3587 0.1139 840TIP3 H119564 0.907 6.042 0.256 0.2561 0.1908 1.0138 840TIP3 H219565 0.875 6.155 0.161 1.0152 -0.5324 -0.1250 841TIP3 OH219566 1.891 0.656 0.760 -0.0264 0.0550 0.0398 841TIP3 H119567 1.984 0.676 0.757 -0.1180 0.8160 1.3599 841TIP3 H219568 1.885 0.569 0.799 0.0778 0.8287 1.8577 842TIP3 OH219569 0.081 3.491 0.969 0.0966 0.2116 0.0318 842TIP3 H119570 0.144 3.454 1.031 0.3790 -0.8272 -0.8344 842TIP3 H219571 0.005 3.432 0.974 0.2337 -0.0498 -0.8035 843TIP3 OH219572 0.690 0.156 7.165 0.0366 0.0980 0.1096 843TIP3 H119573 0.714 0.204 7.244 -1.9381 -1.2415 1.6275 843TIP3 H219574 0.763 0.096 7.150 0.8887 1.0574 0.2767 844TIP3 OH219575 0.912 4.676 0.132 0.2743 0.0856 0.4589 844TIP3 H119576 0.980 4.613 0.151 0.1984 -0.7001 -1.6611 844TIP3 H219577 0.832 4.638 0.169 -0.1866 -2.2090 -2.4952 845TIP3 OH219578 1.652 6.015 6.593 -0.2976 -0.0995 -0.1100 845TIP3 H119579 1.600 5.935 6.599 0.8854 -0.8049 1.7109 845TIP3 H219580 1.718 5.995 6.527 0.3288 -0.8760 0.7221 846TIP3 OH219581 6.103 5.623 1.717 0.0103 0.3366 -0.0573 846TIP3 H119582 6.161 5.661 1.782 -0.5383 0.8613 0.1359 846TIP3 H219583 6.139 5.536 1.700 0.8789 0.6719 0.0155 847TIP3 OH219584 4.211 5.264 6.266 0.4515 -0.3538 0.6456 847TIP3 H119585 4.168 5.322 6.329 0.2382 -1.2194 1.3025 847TIP3 H219586 4.265 5.323 6.213 -1.5070 0.7708 -0.2127 848TIP3 OH219587 1.823 0.654 6.963 0.8292 -0.0491 0.2376 848TIP3 H119588 1.883 0.585 6.933 -0.1302 -0.7494 -0.1468 848TIP3 H219589 1.810 0.635 7.056 1.6738 0.4861 0.4799 849TIP3 OH219590 6.091 2.567 0.964 -0.6051 -0.1919 0.3935 849TIP3 H119591 6.163 2.519 0.923 0.4351 2.1693 -0.7438 849TIP3 H219592 6.124 2.590 1.051 0.5653 1.8758 -0.5375 850TIP3 OH219593 6.049 4.309 0.577 -0.1360 0.5227 -0.0725 850TIP3 H119594 6.010 4.364 0.510 2.8024 1.1789 -1.4039 850TIP3 H219595 6.021 4.220 0.555 -1.7488 1.0394 -0.2386 851TIP3 OH219596 0.263 0.193 6.546 -0.3029 -0.2255 0.0699 851TIP3 H119597 0.323 0.185 6.620 1.0180 -2.4777 -1.1329 851TIP3 H219598 0.293 0.271 6.499 -0.5660 0.6704 1.3070 852TIP3 OH219599 1.133 6.110 5.490 0.5177 -0.8402 0.4982 852TIP3 H119600 1.147 6.113 5.395 1.3729 -1.8191 0.5790 852TIP3 H219601 1.039 6.129 5.500 0.4100 -0.7456 -0.5403 853TIP3 OH219602 3.261 2.213 1.821 0.1756 0.5905 0.4051 853TIP3 H119603 3.314 2.150 1.773 -1.6373 -0.9096 0.2516 853TIP3 H219604 3.303 2.297 1.804 3.1729 -0.5994 1.3199 854TIP3 OH219605 2.090 4.723 5.566 0.3045 -0.0189 0.0071 854TIP3 H119606 2.103 4.742 5.659 -0.8167 1.7362 -0.1653 854TIP3 H219607 2.017 4.661 5.565 -0.1830 0.5403 0.2728 855TIP3 OH219608 0.388 4.666 5.988 -0.0835 -0.1957 0.2872 855TIP3 H119609 0.353 4.618 6.063 0.1335 -0.3087 0.3156 855TIP3 H219610 0.364 4.758 6.005 -0.5224 -0.2924 0.2177 856TIP3 OH219611 0.685 4.268 6.929 0.2785 0.2765 -0.3696 856TIP3 H119612 0.729 4.266 6.844 0.4236 -1.6109 -0.2902 856TIP3 H219613 0.756 4.281 6.992 0.1134 2.2207 -0.5266 857TIP3 OH219614 5.190 4.864 6.566 -0.4940 -0.3758 -0.6366 857TIP3 H119615 5.164 4.780 6.604 -0.2620 -0.8387 -1.4859 857TIP3 H219616 5.280 4.851 6.537 -0.6657 -0.0431 -1.3504 858TIP3 OH219617 3.957 6.005 6.659 0.2173 -0.1303 0.3976 858TIP3 H119618 3.986 5.932 6.713 -0.6385 -0.3464 0.5881 858TIP3 H219619 3.875 6.034 6.700 -0.2042 -0.0015 -0.5041 859TIP3 OH219620 3.871 6.062 6.142 -0.1595 -0.1902 -0.0372 859TIP3 H119621 3.811 5.991 6.164 0.5933 -0.6274 0.6263 859TIP3 H219622 3.958 6.026 6.157 0.3011 0.3265 -1.3377 860TIP3 OH219623 5.327 2.116 6.866 -0.2456 0.7048 0.3828 860TIP3 H119624 5.290 2.200 6.895 0.7503 0.7690 1.5701 860TIP3 H219625 5.252 2.058 6.858 -0.9707 1.7492 -0.6293 861TIP3 OH219626 6.286 4.445 0.653 0.4371 0.0783 -0.3577 861TIP3 H119627 6.322 4.425 0.739 -0.4602 0.9133 0.2159 861TIP3 H219628 6.199 4.406 0.653 -0.4326 1.9598 -0.0669 862TIP3 OH219629 5.650 4.993 6.094 -0.0495 0.3959 -0.4400 862TIP3 H119630 5.726 4.956 6.048 0.4549 0.5620 0.2333 862TIP3 H219631 5.597 5.032 6.025 -1.0201 -2.2084 -1.3008 863TIP3 OH219632 3.895 4.709 6.507 0.4931 -0.2963 0.0112 863TIP3 H119633 3.817 4.670 6.545 1.8427 -1.9548 1.2223 863TIP3 H219634 3.905 4.664 6.423 0.2305 -0.1960 -0.0738 864TIP3 OH219635 1.681 0.079 6.744 0.6131 0.4234 0.4060 864TIP3 H119636 1.623 0.134 6.797 1.0421 0.1627 1.1709 864TIP3 H219637 1.749 0.138 6.713 0.1535 0.6526 -0.1727 865TIP3 OH219638 3.575 5.047 0.225 0.3884 0.2098 -0.4791 865TIP3 H119639 3.590 5.126 0.172 -0.3575 0.0448 -0.9540 865TIP3 H219640 3.484 5.056 0.255 0.5533 -0.0889 0.1097 866TIP3 OH219641 5.940 4.443 0.777 0.1965 0.1278 0.0726 866TIP3 H119642 5.968 4.397 0.698 -1.8226 -0.8906 -0.1116 866TIP3 H219643 5.993 4.406 0.847 -0.1675 -1.2455 -0.3565 867TIP3 OH219644 2.921 6.197 1.871 0.6258 -0.1047 -0.0105 867TIP3 H119645 2.874 6.126 1.916 0.7508 -0.2691 -0.1399 867TIP3 H219646 2.884 6.277 1.909 -1.9612 -0.1134 -2.2445 868TIP3 OH219647 3.023 0.566 0.464 0.1173 -0.5119 -0.2958 868TIP3 H119648 3.014 0.587 0.371 -0.8178 1.0156 0.0928 868TIP3 H219649 3.010 0.650 0.509 -1.0704 -1.4707 1.2862 869TIP3 OH219650 1.174 4.258 0.344 -0.2903 -0.2038 -0.0105 869TIP3 H119651 1.224 4.230 0.420 0.3042 2.8947 0.9020 869TIP3 H219652 1.233 4.245 0.270 0.7232 0.5350 0.6431 870TIP3 OH219653 5.562 2.198 0.151 0.6002 0.4994 0.1561 870TIP3 H119654 5.590 2.178 0.062 -0.6226 0.6185 -0.2762 870TIP3 H219655 5.623 2.266 0.181 0.1680 1.5008 -1.1230 871TIP3 OH219656 1.618 5.428 5.803 0.6255 -0.0371 0.1411 871TIP3 H119657 1.684 5.387 5.747 0.0231 -0.1588 -0.4984 871TIP3 H219658 1.563 5.478 5.742 -0.1428 -0.3001 0.6060 872TIP3 OH219659 2.356 1.809 5.945 0.2711 -0.5932 -0.2522 872TIP3 H119660 2.269 1.844 5.927 -0.0753 0.3866 2.7038 872TIP3 H219661 2.348 1.769 6.032 3.1799 1.2826 1.0428 873TIP3 OH219662 2.002 4.542 1.483 0.2551 -0.6068 0.5952 873TIP3 H119663 1.958 4.534 1.398 -0.8415 2.3177 0.7745 873TIP3 H219664 2.084 4.494 1.472 -0.2756 -1.1089 -1.7737 874TIP3 OH219665 2.466 4.581 5.289 0.6375 -0.1334 0.4821 874TIP3 H119666 2.497 4.497 5.257 -1.0837 -0.1074 -1.3926 874TIP3 H219667 2.439 4.629 5.211 -0.7975 1.1704 1.7072 875TIP3 OH219668 2.857 5.335 0.721 0.5294 0.1983 0.3406 875TIP3 H119669 2.792 5.391 0.764 1.5887 1.9588 -0.2461 875TIP3 H219670 2.895 5.390 0.653 0.8714 -1.6149 -1.0213 876TIP3 OH219671 1.889 0.493 0.473 0.1401 -0.2748 0.2464 876TIP3 H119672 1.896 0.418 0.532 2.7322 1.0635 1.8034 876TIP3 H219673 1.813 0.542 0.506 1.8221 0.7296 2.9796 877TIP3 OH219674 1.191 1.864 6.639 0.5000 0.3827 0.4108 877TIP3 H119675 1.105 1.824 6.626 -1.4371 3.5795 2.1805 877TIP3 H219676 1.234 1.807 6.702 -0.3914 -1.1226 -0.2897 878TIP3 OH219677 0.507 2.614 1.575 0.3817 0.1047 0.0882 878TIP3 H119678 0.464 2.698 1.595 -1.7665 -0.9708 0.3208 878TIP3 H219679 0.537 2.582 1.660 0.5266 0.3004 0.1100 879TIP3 OH219680 1.502 2.563 1.264 0.1362 -0.2646 -0.2892 879TIP3 H119681 1.471 2.541 1.352 1.0188 0.4834 0.2308 879TIP3 H219682 1.550 2.645 1.276 -0.3662 0.2422 -1.6037 880TIP3 OH219683 4.815 4.737 0.975 -0.2428 -0.1486 -0.7253 880TIP3 H119684 4.846 4.731 1.065 1.0021 -0.0177 -1.1202 880TIP3 H219685 4.847 4.822 0.944 1.8085 -1.3468 -2.1337 881TIP3 OH219686 6.294 0.701 6.510 -0.4242 -0.2965 0.2309 881TIP3 H119687 6.208 0.692 6.550 -0.0045 1.0896 1.5494 881TIP3 H219688 6.301 0.627 6.449 -1.9666 -1.2232 1.1356 882TIP3 OH219689 0.498 2.427 1.400 0.1493 -0.2855 -0.1637 882TIP3 H119690 0.568 2.364 1.417 -0.1396 -0.7995 -0.8094 882TIP3 H219691 0.495 2.481 1.478 0.5424 -0.9446 0.3234 883TIP3 OH219692 2.438 0.048 0.491 0.1439 0.2434 -0.9553 883TIP3 H119693 2.521 0.046 0.443 1.4626 1.6908 1.1178 883TIP3 H219694 2.453 0.110 0.563 -2.5996 0.2036 -0.2383 884TIP3 OH219695 0.562 2.313 7.297 0.2466 -0.4402 0.6735 884TIP3 H119696 0.561 2.240 7.360 -1.4195 -0.4522 0.6858 884TIP3 H219697 0.563 2.391 7.352 -2.2349 -0.4271 0.8417 885TIP3 OH219698 4.961 5.297 0.951 0.3376 -0.3830 -0.3670 885TIP3 H119699 4.940 5.291 1.044 -0.0658 -0.3331 -0.4537 885TIP3 H219700 5.052 5.268 0.945 0.2754 -0.6586 0.0037 886TIP3 OH219701 2.289 1.376 6.126 -0.0268 0.3440 -0.0059 886TIP3 H119702 2.308 1.353 6.035 -2.5793 1.3653 -0.8978 886TIP3 H219703 2.307 1.470 6.131 0.0876 0.2938 0.5421 887TIP3 OH219704 2.448 4.462 1.008 -0.2497 -0.3578 -0.2863 887TIP3 H119705 2.488 4.392 1.060 0.1487 1.1570 1.5709 887TIP3 H219706 2.361 4.473 1.046 -0.1546 0.4101 -0.2664 888TIP3 OH219707 1.765 4.691 7.502 -0.4329 -0.5986 0.0432 888TIP3 H119708 1.860 4.707 7.507 -0.6045 0.7460 -0.6102 888TIP3 H219709 1.745 4.694 7.409 -1.6788 3.0488 0.2530 889TIP3 OH219710 1.729 3.594 1.344 -0.1652 0.0518 0.1455 889TIP3 H119711 1.812 3.570 1.384 0.6587 0.3435 -1.3157 889TIP3 H219712 1.725 3.690 1.352 0.1186 0.1342 -0.6690 890TIP3 OH219713 3.568 5.362 0.506 0.4221 -0.2881 -0.3413 890TIP3 H119714 3.554 5.439 0.450 0.1147 -0.9143 -1.1486 890TIP3 H219715 3.657 5.334 0.487 2.3492 2.4894 3.3007 891TIP3 OH219716 2.918 3.633 0.410 0.0642 -0.0044 -0.8446 891TIP3 H119717 2.926 3.538 0.399 -2.6036 -0.1246 -2.6008 891TIP3 H219718 2.825 3.648 0.424 0.3384 2.4382 -1.2214 892TIP3 OH219719 3.573 5.141 7.091 0.3359 -0.1217 0.2733 892TIP3 H119720 3.576 5.211 7.026 -0.4679 0.0900 0.4544 892TIP3 H219721 3.496 5.161 7.144 0.0714 -1.1635 0.3014 893TIP3 OH219722 4.792 4.935 0.738 -1.0248 0.9455 -0.3365 893TIP3 H119723 4.846 4.986 0.798 0.9571 -2.6581 1.2429 893TIP3 H219724 4.720 4.902 0.792 -0.0607 -1.0888 -0.1878 894TIP3 OH219725 0.746 2.145 7.138 -0.0803 0.1247 0.4770 894TIP3 H119726 0.804 2.114 7.207 0.1721 0.8101 0.5802 894TIP3 H219727 0.704 2.223 7.175 0.5310 0.8696 -0.3690 895TIP3 OH219728 3.073 1.113 1.184 -0.0964 -0.6605 0.2709 895TIP3 H119729 3.133 1.181 1.213 0.1272 -0.4048 -0.7620 895TIP3 H219730 3.082 1.043 1.249 1.1087 -0.5127 0.2862 896TIP3 OH219731 5.440 2.600 0.467 -0.1253 0.7708 0.2354 896TIP3 H119732 5.533 2.595 0.447 0.1034 1.1933 1.1185 896TIP3 H219733 5.437 2.634 0.557 -1.0395 -1.4587 1.1338 897TIP3 OH219734 4.610 3.820 6.734 0.1297 0.2228 -0.0390 897TIP3 H119735 4.624 3.902 6.686 0.3656 0.1907 -0.0262 897TIP3 H219736 4.678 3.821 6.802 -1.6230 1.4262 1.8405 898TIP3 OH219737 4.676 1.562 0.195 -0.6496 -0.7075 -0.7352 898TIP3 H119738 4.621 1.496 0.153 -0.3612 -1.1279 -0.4561 898TIP3 H219739 4.644 1.568 0.284 -1.6036 0.5690 -1.1351 899TIP3 OH219740 1.216 5.289 1.107 0.4214 -0.1092 -0.2180 899TIP3 H119741 1.261 5.311 1.025 2.3248 -0.3219 0.7406 899TIP3 H219742 1.275 5.318 1.176 -0.7604 -0.7422 1.1111 900TIP3 OH219743 1.957 4.276 1.624 -0.6509 0.1391 -0.6506 900TIP3 H119744 1.869 4.291 1.589 -0.6666 -1.2416 -1.2969 900TIP3 H219745 2.001 4.226 1.556 0.7245 1.0069 -0.4211 901TIP3 OH219746 2.273 0.496 0.822 0.0899 -0.0162 -0.3803 901TIP3 H119747 2.346 0.537 0.869 -1.0306 1.8911 -0.2041 901TIP3 H219748 2.285 0.523 0.731 -0.6096 0.6799 -0.2764 902TIP3 OH219749 3.545 3.469 1.175 -0.3314 0.0817 -0.4142 902TIP3 H119750 3.570 3.389 1.222 -1.0059 0.5822 0.8420 902TIP3 H219751 3.625 3.521 1.174 -0.1083 -0.2570 -0.5108 903TIP3 OH219752 0.331 3.453 2.598 -0.5437 0.3381 0.4229 903TIP3 H119753 0.363 3.458 2.508 -0.9907 -1.5237 0.1206 903TIP3 H219754 0.303 3.543 2.618 -1.9436 0.5196 -1.8794 904TIP3 OH219755 0.746 3.950 6.523 0.2190 0.8711 -0.2619 904TIP3 H119756 0.839 3.935 6.508 0.1988 1.9387 -1.7095 904TIP3 H219757 0.743 4.017 6.592 0.5074 0.5289 0.0865 905TIP3 OH219758 5.837 3.451 0.252 0.5262 -0.3625 0.1471 905TIP3 H119759 5.831 3.380 0.316 0.2252 -2.0158 -1.6465 905TIP3 H219760 5.809 3.412 0.170 3.1440 1.0317 -1.5351 906TIP3 OH219761 6.409 5.628 0.430 0.6305 -0.0709 -0.0165 906TIP3 H119762 0.014 5.648 0.428 0.6477 -0.0139 1.1079 906TIP3 H219763 6.402 5.550 0.484 0.0304 -0.0801 -0.1055 907TIP3 OH219764 1.269 0.504 0.157 0.2260 0.6357 -0.1968 907TIP3 H119765 1.349 0.524 0.109 -0.2444 -1.4090 -1.9825 907TIP3 H219766 1.252 0.583 0.209 2.3309 1.8457 -1.2007 908TIP3 OH219767 6.387 3.120 7.117 0.0139 0.2765 0.0845 908TIP3 H119768 6.454 3.073 7.067 0.2864 1.1648 -0.4286 908TIP3 H219769 6.437 3.180 7.173 -0.2323 -1.6335 2.4757 909TIP3 OH219770 3.781 5.968 0.593 -0.4715 0.1803 -0.4296 909TIP3 H119771 3.721 6.038 0.619 0.5272 1.4008 -1.3168 909TIP3 H219772 3.866 6.010 0.585 0.1102 -1.0793 -1.2461 910TIP3 OH219773 0.233 4.607 7.196 0.2983 0.0415 -0.0812 910TIP3 H119774 0.292 4.555 7.142 1.4022 1.2256 -0.0738 910TIP3 H219775 0.148 4.566 7.185 0.8386 -0.8187 -1.2954 911TIP3 OH219776 3.118 6.013 0.886 0.2331 -0.4839 0.0450 911TIP3 H119777 3.118 5.934 0.940 -1.3509 0.3518 1.3599 911TIP3 H219778 3.166 6.078 0.938 1.0662 -0.4312 -0.7831 912TIP3 OH219779 0.283 4.910 6.391 0.0369 -0.5131 -0.0218 912TIP3 H119780 0.291 5.006 6.384 -1.6094 -0.2692 0.9597 912TIP3 H219781 0.357 4.884 6.446 -0.8251 0.5226 1.7122 913TIP3 OH219782 2.917 0.628 7.004 -0.2112 0.0094 -0.2172 913TIP3 H119783 2.995 0.628 6.949 -1.0521 -0.9143 -1.4746 913TIP3 H219784 2.907 0.719 7.032 1.3025 0.1380 -0.0062 914TIP3 OH219785 5.669 4.105 0.597 -0.1677 -0.1429 0.1646 914TIP3 H119786 5.678 4.055 0.678 2.3944 -0.0151 0.0432 914TIP3 H219787 5.581 4.142 0.601 -1.1345 -2.3828 1.5497 915TIP3 OH219788 1.463 5.644 7.486 -0.1952 -0.0099 0.1221 915TIP3 H119789 1.503 5.579 7.428 1.4435 -0.9985 2.2305 915TIP3 H219790 1.369 5.628 7.478 0.1225 -2.1520 -0.0100 916TIP3 OH219791 3.992 3.719 1.891 0.5323 -0.1668 0.2355 916TIP3 H119792 3.960 3.663 1.820 2.6380 -0.9027 -0.2071 916TIP3 H219793 3.917 3.774 1.913 -0.3384 -0.1947 -2.2808 917TIP3 OH219794 0.844 3.769 0.333 -0.1509 -0.1746 0.2133 917TIP3 H119795 0.937 3.786 0.348 -0.0958 -0.2057 -0.1020 917TIP3 H219796 0.842 3.693 0.275 -0.2930 1.8116 -2.5653 918TIP3 OH219797 0.790 3.402 0.064 0.7492 -0.0377 -0.0977 918TIP3 H119798 0.862 3.462 0.086 -0.2747 1.3656 -0.4229 918TIP3 H219799 0.798 3.389 7.495 0.8526 -0.2683 -0.0580 919TIP3 OH219800 1.248 0.466 6.702 -0.1185 -0.2424 -0.3932 919TIP3 H119801 1.234 0.389 6.646 -0.1809 -0.9267 0.5420 919TIP3 H219802 1.320 0.513 6.660 1.3683 -1.9241 0.1289 920TIP3 OH219803 1.804 1.917 7.165 -0.5074 -0.2874 -0.1522 920TIP3 H119804 1.761 1.986 7.214 1.7132 1.5403 -0.6249 920TIP3 H219805 1.831 1.958 7.083 0.4451 -1.8506 -0.6812 921TIP3 OH219806 1.060 0.837 5.407 0.5216 0.2716 -0.2704 921TIP3 H119807 1.123 0.909 5.398 -0.4469 0.9895 -1.8139 921TIP3 H219808 0.974 0.881 5.407 -0.1536 -0.9038 -2.3841 922TIP3 OH219809 4.656 1.047 1.875 0.0424 -0.4360 -0.2240 922TIP3 H119810 4.642 1.123 1.931 0.5995 0.3607 -1.1288 922TIP3 H219811 4.751 1.041 1.867 0.1845 -2.8227 1.9249 923TIP3 OH219812 0.933 2.543 1.608 0.0337 -0.4068 -0.0111 923TIP3 H119813 0.940 2.532 1.703 -1.4598 -2.3099 -0.0688 923TIP3 H219814 0.851 2.590 1.595 -1.1838 -2.5276 -0.4159 924TIP3 OH219815 2.055 0.177 7.186 -0.2126 0.1040 -0.4333 924TIP3 H119816 2.099 0.120 7.123 -0.0151 0.5045 -0.6625 924TIP3 H219817 1.971 0.135 7.202 -0.0550 -0.2688 -0.5749 925TIP3 OH219818 6.299 0.160 5.595 -0.2016 0.4364 -0.5070 925TIP3 H119819 6.219 0.203 5.627 -0.4676 -2.4699 3.5628 925TIP3 H219820 6.267 0.083 5.547 0.1233 0.0503 -0.1164 926TIP3 OH219821 1.939 5.194 7.118 -0.5700 -0.1405 0.2634 926TIP3 H119822 1.913 5.240 7.038 -0.0289 0.3347 0.3555 926TIP3 H219823 2.035 5.194 7.115 -0.5555 -0.8050 0.5257 927TIP3 OH219824 4.401 3.301 0.955 -1.2757 0.7197 0.6103 927TIP3 H119825 4.371 3.213 0.931 -1.4294 0.2314 2.4730 927TIP3 H219826 4.408 3.347 0.871 -0.3071 -1.3267 -0.5248 928TIP3 OH219827 4.861 3.527 1.164 -0.2187 0.0081 -0.4908 928TIP3 H119828 4.836 3.436 1.149 2.0955 -0.5604 -1.3186 928TIP3 H219829 4.883 3.531 1.257 -1.8368 0.1687 -0.0838 929TIP3 OH219830 6.311 2.601 1.685 -0.6983 0.5923 0.4259 929TIP3 H119831 6.331 2.682 1.638 -0.6752 0.7666 0.7339 929TIP3 H219832 6.396 2.566 1.711 -0.7472 2.3745 3.5036 930TIP3 OH219833 1.019 0.943 1.159 0.1605 -0.4017 0.0628 930TIP3 H119834 1.062 1.028 1.162 0.6588 -0.5806 -1.3028 930TIP3 H219835 0.972 0.937 1.242 -0.1712 1.3560 0.0531 931TIP3 OH219836 1.629 0.586 0.325 -1.3031 -0.3706 -0.3578 931TIP3 H119837 1.562 0.645 0.290 0.8792 2.1970 -0.5322 931TIP3 H219838 1.628 0.602 0.419 0.0038 0.8311 -0.5180 932TIP3 OH219839 4.442 0.150 1.584 -0.4368 -0.3244 -0.0102 932TIP3 H119840 4.366 0.108 1.625 0.8883 -0.5378 2.4186 932TIP3 H219841 4.470 0.216 1.648 1.9830 -0.9296 -0.3594 933TIP3 OH219842 3.351 1.114 6.360 -0.1295 -0.2969 0.2100 933TIP3 H119843 3.259 1.123 6.384 0.0273 0.7542 0.4319 933TIP3 H219844 3.395 1.187 6.402 0.4754 0.4458 -1.5986 934TIP3 OH219845 3.138 5.298 0.047 -0.0229 0.3069 0.3032 934TIP3 H119846 3.071 5.354 0.086 -0.4047 0.0390 0.0423 934TIP3 H219847 3.143 5.326 7.481 0.4689 0.5567 0.4026 935TIP3 OH219848 2.012 0.018 0.116 -0.8624 -0.4767 -0.1329 935TIP3 H119849 2.061 0.090 0.078 1.0648 -1.3381 0.6235 935TIP3 H219850 2.052 6.428 0.079 -2.7752 -1.2183 -0.7682 936TIP3 OH219851 5.633 0.834 1.373 0.0521 0.6685 0.2948 936TIP3 H119852 5.560 0.815 1.433 0.3718 -0.1765 0.4276 936TIP3 H219853 5.636 0.930 1.369 -0.7894 0.7210 0.6255 937TIP3 OH219854 5.037 4.021 0.794 -1.1783 0.7574 0.3086 937TIP3 H119855 5.046 3.957 0.864 -1.8548 0.9444 0.5693 937TIP3 H219856 4.943 4.024 0.775 -0.9066 -0.1799 -1.4409 938TIP3 OH219857 5.594 2.462 5.738 0.1103 -0.6600 0.4015 938TIP3 H119858 5.672 2.516 5.747 -0.3599 -0.0228 0.7173 938TIP3 H219859 5.522 2.518 5.766 -0.1694 -2.1398 2.8942 939TIP3 OH219860 1.486 2.495 7.036 -0.0848 -0.2856 0.0775 939TIP3 H119861 1.540 2.542 7.100 -0.5543 0.7021 -0.2447 939TIP3 H219862 1.487 2.404 7.067 -0.9999 0.3036 1.9838 940TIP3 OH219863 1.867 4.496 0.576 -0.4986 0.4716 0.1137 940TIP3 H119864 1.852 4.589 0.595 0.3948 0.3360 1.6459 940TIP3 H219865 1.798 4.473 0.514 -1.4346 1.8755 0.5857 941TIP3 OH219866 2.626 0.494 6.723 0.6706 -0.6045 0.2976 941TIP3 H119867 2.664 0.581 6.709 2.4476 -1.2873 0.6339 941TIP3 H219868 2.569 0.480 6.647 -0.0926 1.0502 0.5136 942TIP3 OH219869 3.828 4.578 0.729 0.3759 0.2240 0.1342 942TIP3 H119870 3.779 4.515 0.676 -0.3451 1.0521 -0.2014 942TIP3 H219871 3.858 4.645 0.667 0.3267 0.7101 0.6220 943TIP3 OH219872 1.574 0.813 5.887 -0.3832 0.2561 0.1951 943TIP3 H119873 1.545 0.904 5.899 0.3421 0.3533 1.4673 943TIP3 H219874 1.669 0.818 5.884 -0.3767 -0.3344 -1.1653 944TIP3 OH219875 1.769 5.110 0.659 -0.0727 0.0727 -0.6296 944TIP3 H119876 1.683 5.072 0.676 -0.0145 0.6152 1.0279 944TIP3 H219877 1.750 5.196 0.622 -0.2025 -0.8016 -2.7308 945TIP3 OH219878 4.412 5.877 7.219 0.2967 -0.1696 -0.2463 945TIP3 H119879 4.495 5.891 7.265 1.0476 0.4816 -1.7139 945TIP3 H219880 4.407 5.782 7.207 -1.1063 -0.6959 3.1599 946TIP3 OH219881 0.708 2.334 1.569 -0.0108 0.2531 0.9412 946TIP3 H119882 0.675 2.399 1.631 -1.5014 1.2355 -0.7856 946TIP3 H219883 0.790 2.370 1.537 0.7957 -0.2871 2.3286 947TIP3 OH219884 2.951 4.193 5.346 -0.1145 -0.1900 -0.4376 947TIP3 H119885 2.946 4.101 5.373 -0.5258 0.4463 1.8544 947TIP3 H219886 2.869 4.232 5.378 -0.4520 0.7841 -2.3311 948TIP3 OH219887 3.203 2.178 7.506 0.0499 0.0211 0.6086 948TIP3 H119888 3.154 2.109 0.025 -1.7410 1.8666 1.6610 948TIP3 H219889 3.250 2.223 0.050 1.0864 -0.0281 -0.0431 949TIP3 OH219890 4.868 5.883 0.648 -0.1500 0.2424 -0.1378 949TIP3 H119891 4.942 5.936 0.617 0.2573 -0.3093 -0.1341 949TIP3 H219892 4.816 5.943 0.701 1.5574 0.1018 1.8586 950TIP3 OH219893 3.229 2.224 0.687 -0.0739 -0.1928 0.2861 950TIP3 H119894 3.196 2.243 0.599 0.0330 -2.2661 -0.2525 950TIP3 H219895 3.162 2.169 0.727 1.1255 -1.6659 0.3991 951TIP3 OH219896 1.041 1.018 0.275 -0.2845 -0.3321 0.5538 951TIP3 H119897 0.990 1.057 0.346 1.0613 0.7595 0.9657 951TIP3 H219898 1.057 1.091 0.215 0.7269 -0.6686 0.4025 952TIP3 OH219899 1.998 6.217 7.316 0.7674 0.5432 -0.2359 952TIP3 H119900 2.016 6.136 7.267 2.3672 0.9960 -0.4475 952TIP3 H219901 1.950 6.272 7.254 -1.2433 -0.5758 0.2322 953TIP3 OH219902 4.187 2.088 1.440 -0.2180 -0.3596 0.2017 953TIP3 H119903 4.109 2.077 1.385 0.1538 -0.0899 -0.3908 953TIP3 H219904 4.178 2.177 1.475 0.1748 -0.0709 -0.4282 954TIP3 OH219905 4.757 0.580 7.123 0.3067 0.1268 -0.4289 954TIP3 H119906 4.805 0.514 7.173 -0.3912 0.3582 0.5907 954TIP3 H219907 4.817 0.606 7.053 0.7589 -1.2600 -0.5890 955TIP3 OH219908 4.091 3.735 0.245 0.4875 -0.7228 0.0517 955TIP3 H119909 4.037 3.714 0.321 0.8662 0.7373 0.7555 955TIP3 H219910 4.126 3.823 0.263 1.9170 -1.0251 -1.0512 956TIP3 OH219911 6.073 0.356 6.226 0.6112 -0.0416 -0.2015 956TIP3 H119912 6.079 0.448 6.201 -1.5530 -0.0318 -0.9217 956TIP3 H219913 6.118 0.351 6.310 1.0606 1.5952 -0.3128 957TIP3 OH219914 1.582 3.172 1.018 0.5327 -0.4067 -0.3886 957TIP3 H119915 1.520 3.234 0.979 -0.3570 -2.5520 -2.6233 957TIP3 H219916 1.547 3.157 1.106 -0.8959 0.0677 -0.8410 958TIP3 OH219917 3.186 5.700 6.598 0.1124 0.5427 -0.4404 958TIP3 H119918 3.110 5.758 6.614 -0.8208 -0.6330 -0.4806 958TIP3 H219919 3.261 5.752 6.625 -0.5830 2.1902 -1.4826 959TIP3 OH219920 1.852 0.784 7.241 0.1015 0.0159 -0.0821 959TIP3 H119921 1.887 0.699 7.267 -0.5998 0.0275 0.9442 959TIP3 H219922 1.757 0.770 7.235 0.0070 0.6658 -0.1681 960TIP3 OH219923 2.203 5.740 6.947 -0.1664 0.2805 -0.3202 960TIP3 H119924 2.257 5.816 6.926 -0.4407 0.1363 -1.6539 960TIP3 H219925 2.147 5.769 7.019 1.1231 0.6788 0.5609 961TIP3 OH219926 4.392 3.623 6.312 0.2326 -0.0265 -0.3943 961TIP3 H119927 4.306 3.647 6.276 0.8598 2.3939 -0.4552 961TIP3 H219928 4.443 3.704 6.308 2.2847 -1.2045 0.3832 962TIP3 OH219929 5.538 5.198 7.355 0.0973 0.7179 -0.6906 962TIP3 H119930 5.557 5.277 7.407 0.3974 0.8514 -1.0015 962TIP3 H219931 5.552 5.225 7.264 0.0946 0.3328 -0.8066 963TIP3 OH219932 2.368 4.978 6.801 0.4970 0.5289 0.6720 963TIP3 H119933 2.379 5.073 6.802 1.4217 0.4283 2.1698 963TIP3 H219934 2.455 4.942 6.819 -0.3894 -0.5008 3.3635 964TIP3 OH219935 5.140 2.451 7.164 -0.1754 0.3841 -0.6678 964TIP3 H119936 5.076 2.522 7.172 -0.9084 -0.2494 -0.8194 964TIP3 H219937 5.095 2.382 7.116 -0.4428 -1.2953 1.7788 965TIP3 OH219938 0.078 4.280 0.635 -0.1638 -0.6622 0.3684 965TIP3 H119939 0.145 4.301 0.700 -0.3151 0.4936 0.1585 965TIP3 H219940 0.011 4.347 0.646 0.3104 0.2267 -1.6800 966TIP3 OH219941 2.439 1.262 1.326 -0.0480 -0.6549 0.0587 966TIP3 H119942 2.454 1.355 1.340 -0.4997 -0.5412 -0.1915 966TIP3 H219943 2.460 1.222 1.410 0.1131 -0.3246 0.1780 967TIP3 OH219944 1.615 5.773 7.133 0.3675 1.0946 0.1047 967TIP3 H119945 1.665 5.852 7.116 -0.8497 1.5588 -1.5511 967TIP3 H219946 1.681 5.705 7.144 1.4002 2.0758 0.1005 968TIP3 OH219947 4.395 1.147 6.014 -0.8317 0.0909 0.2238 968TIP3 H119948 4.408 1.071 5.957 -0.5770 1.4452 -1.5903 968TIP3 H219949 4.300 1.155 6.022 -0.9076 0.5102 -0.9177 969TIP3 OH219950 3.236 3.032 6.398 -0.1978 -0.0231 0.3366 969TIP3 H119951 3.169 2.987 6.346 -0.2417 0.6130 -0.1726 969TIP3 H219952 3.315 2.979 6.387 -0.1343 0.2549 -0.6285 970TIP3 OH219953 1.308 2.498 0.333 0.2824 -0.0465 0.0418 970TIP3 H119954 1.250 2.432 0.371 -0.6444 1.1311 0.7510 970TIP3 H219955 1.359 2.529 0.408 2.5971 -1.7515 -0.7260 971TIP3 OH219956 0.895 3.613 7.396 0.0222 -0.0000 0.5454 971TIP3 H119957 0.944 3.670 7.337 0.4191 -0.7533 0.1353 971TIP3 H219958 0.850 3.551 7.339 -1.7682 0.9278 0.8931 972TIP3 OH219959 5.377 3.119 2.242 0.4888 0.1628 0.2292 972TIP3 H119960 5.311 3.084 2.183 1.4084 -0.2142 -0.6127 972TIP3 H219961 5.410 3.197 2.199 1.8508 -0.6451 -0.2716 973TIP3 OH219962 2.834 0.235 6.393 0.7824 -0.0440 -0.1468 973TIP3 H119963 2.864 0.296 6.461 -2.3171 -0.6287 1.9254 973TIP3 H219964 2.884 0.155 6.409 1.9063 0.6157 -0.2330 974TIP3 OH219965 1.819 6.221 1.432 -0.3120 -0.6176 -0.0150 974TIP3 H119966 1.861 6.180 1.507 1.6068 -1.4656 -1.4624 974TIP3 H219967 1.770 6.150 1.390 -0.9498 -0.2727 0.1411 975TIP3 OH219968 3.797 5.753 6.477 -0.2051 0.8649 -0.6601 975TIP3 H119969 3.780 5.661 6.456 1.8011 0.6205 -1.4661 975TIP3 H219970 3.745 5.771 6.555 0.8625 -1.5226 0.6687 976TIP3 OH219971 3.752 5.102 7.284 0.3927 0.6889 -0.4465 976TIP3 H119972 3.796 5.023 7.252 -1.1312 -0.5587 0.4303 976TIP3 H219973 3.681 5.117 7.222 1.4344 2.1643 -1.3379 977TIP3 OH219974 3.018 3.523 7.334 -0.4072 -0.1883 -0.0268 977TIP3 H119975 3.016 3.471 7.254 0.4068 0.1904 -0.3082 977TIP3 H219976 3.074 3.474 7.393 -0.3271 -0.0517 0.0112 978TIP3 OH219977 6.249 2.650 6.770 -0.3341 0.6151 0.0038 978TIP3 H119978 6.306 2.640 6.694 -0.3135 0.5194 0.0317 978TIP3 H219979 6.173 2.596 6.751 -0.2921 0.5264 0.0867 979TIP3 OH219980 0.697 6.118 7.043 -0.3095 -0.3365 -0.0371 979TIP3 H119981 0.759 6.190 7.028 -1.4447 0.9029 0.9648 979TIP3 H219982 0.751 6.039 7.038 1.3773 0.7005 0.8427 980TIP3 OH219983 5.400 5.148 0.350 -0.1266 0.1234 -0.6791 980TIP3 H119984 5.483 5.137 0.396 -0.8328 -1.5035 0.2833 980TIP3 H219985 5.376 5.239 0.364 0.2058 -0.0569 1.2946 981TIP3 OH219986 2.637 3.438 6.167 0.1599 -0.3307 0.7451 981TIP3 H119987 2.711 3.477 6.213 1.5578 -0.9447 -0.8812 981TIP3 H219988 2.658 3.448 6.074 -0.4545 -2.9263 0.2348 982TIP3 OH219989 4.587 0.491 1.247 -0.4082 0.3453 0.4019 982TIP3 H119990 4.527 0.467 1.176 -0.8741 -0.0008 0.9057 982TIP3 H219991 4.582 0.418 1.308 2.5961 -1.0103 -0.8011 983TIP3 OH219992 5.959 4.669 1.437 -0.0381 -0.0716 -0.0617 983TIP3 H119993 5.868 4.684 1.410 0.3054 0.3961 -1.0083 983TIP3 H219994 5.978 4.579 1.412 -0.0576 0.0232 -0.4207 984TIP3 OH219995 3.377 3.640 0.229 0.3466 0.1075 0.0196 984TIP3 H119996 3.292 3.596 0.227 0.0368 0.6411 0.7313 984TIP3 H219997 3.366 3.709 0.294 0.7273 1.4334 -1.2728 985TIP3 OH219998 1.700 0.505 1.602 0.2938 -0.2698 -0.0932 985TIP3 H119999 1.769 0.556 1.644 0.8406 -0.7822 -0.3541 985TIP3 H220000 1.634 0.569 1.578 -0.8338 -0.1177 3.0056 986TIP3 OH220001 2.505 1.032 6.429 0.1394 -0.3955 -0.3777 986TIP3 H120002 2.423 1.052 6.473 -0.2390 0.1199 -1.3087 986TIP3 H220003 2.518 1.103 6.366 2.9520 1.3937 1.9367 987TIP3 OH220004 3.054 1.629 6.853 -0.2061 0.0328 -0.0965 987TIP3 H120005 3.001 1.605 6.929 -0.2663 -2.0628 -0.7159 987TIP3 H220006 2.996 1.684 6.800 -0.1982 1.4178 1.2889 988TIP3 OH220007 5.061 1.675 1.431 0.2249 -0.4382 -0.0947 988TIP3 H120008 5.109 1.624 1.496 -0.5028 -1.4702 -0.3345 988TIP3 H220009 4.990 1.716 1.480 -1.9075 -3.2443 -0.5074 989TIP3 OH220010 6.447 5.944 1.904 -0.1824 -0.0018 -0.1730 989TIP3 H120011 0.051 5.943 1.928 -0.2260 1.8001 0.2174 989TIP3 H220012 6.422 6.036 1.911 -2.0070 -0.4591 -0.2901 990TIP3 OH220013 4.177 5.827 6.802 0.8639 -0.5341 -0.1398 990TIP3 H120014 4.168 5.831 6.897 2.5049 -1.2309 0.0709 990TIP3 H220015 4.269 5.848 6.785 0.1247 1.8069 -1.7744 991TIP3 OH220016 0.312 4.444 7.418 -0.9181 0.2845 0.3180 991TIP3 H120017 0.281 4.521 7.370 0.4200 1.9691 2.0085 991TIP3 H220018 0.404 4.463 7.435 -0.2788 -2.1837 -0.0432 992TIP3 OH220019 5.194 4.865 1.326 -0.2316 0.8847 -0.1729 992TIP3 H120020 5.140 4.909 1.391 -1.1527 -1.2823 0.5978 992TIP3 H220021 5.252 4.809 1.376 -0.5009 -0.3366 -1.1708 993TIP3 OH220022 5.356 0.812 5.807 0.1201 -0.0539 -0.1884 993TIP3 H120023 5.438 0.842 5.767 0.4970 -1.0880 -0.2243 993TIP3 H220024 5.287 0.860 5.760 0.7004 0.8887 -0.0935 994TIP3 OH220025 5.574 2.982 0.861 0.6427 0.2667 -0.2205 994TIP3 H120026 5.552 3.055 0.919 0.6642 0.3804 -0.3533 994TIP3 H220027 5.597 3.024 0.778 -1.1902 0.0230 -0.8888 995TIP3 OH220028 2.447 2.305 0.641 0.4646 -0.2083 0.1088 995TIP3 H120029 2.421 2.334 0.554 0.1331 -0.8620 -0.0094 995TIP3 H220030 2.428 2.211 0.643 0.6623 -0.2425 0.8124 996TIP3 OH220031 1.127 5.849 5.864 -0.0783 -0.3273 0.6628 996TIP3 H120032 1.208 5.899 5.850 -0.4002 0.0495 0.1382 996TIP3 H220033 1.151 5.759 5.840 0.2319 -0.2536 0.6856 997TIP3 OH220034 2.306 4.739 0.040 0.2351 -0.1114 -0.2654 997TIP3 H120035 2.315 4.704 7.476 -0.5946 -1.3079 0.1000 997TIP3 H220036 2.368 4.811 0.044 1.0388 -0.7147 -1.4821 998TIP3 OH220037 3.958 3.152 7.148 0.0085 0.4878 -0.6210 998TIP3 H120038 3.943 3.063 7.118 -0.5676 0.6457 -0.8184 998TIP3 H220039 4.023 3.144 7.218 -0.4725 -0.1471 -0.2428 999TIP3 OH220040 0.827 3.431 7.210 -0.4641 0.0404 0.1691 999TIP3 H120041 0.732 3.418 7.205 -0.2617 -1.2194 -0.8994 999TIP3 H220042 0.865 3.352 7.171 1.0635 0.0726 1.4540 1000TIP3 OH220043 2.172 1.805 1.887 -0.3654 -0.0698 -0.0847 1000TIP3 H120044 2.181 1.896 1.915 -0.1197 0.1795 -0.9462 1000TIP3 H220045 2.259 1.767 1.902 -0.6154 -0.3261 0.7956 1001TIP3 OH220046 0.489 0.932 1.330 -0.3052 -0.4592 0.6418 1001TIP3 H120047 0.416 0.874 1.310 0.7954 -1.2448 -1.3575 1001TIP3 H220048 0.448 1.017 1.348 -1.7247 -0.9678 -0.0243 1002TIP3 OH220049 5.514 5.430 7.512 0.2114 0.1159 0.0660 1002TIP3 H120050 5.478 5.475 7.436 -0.9958 1.1534 1.1860 1002TIP3 H220051 5.538 5.500 0.048 -0.5863 -0.6878 1.3650 1003TIP3 OH220052 2.634 5.597 7.013 0.4059 -0.3243 -0.1739 1003TIP3 H120053 2.711 5.654 7.017 -0.1507 0.4762 -0.4270 1003TIP3 H220054 2.583 5.632 6.940 -0.6145 -0.2789 0.5298 1004TIP3 OH220055 4.799 2.156 0.250 0.1414 0.0683 0.4241 1004TIP3 H120056 4.815 2.095 0.179 0.1762 0.5211 0.0374 1004TIP3 H220057 4.860 2.130 0.319 1.4394 0.7700 -0.4163 1005TIP3 OH220058 2.447 2.036 0.623 0.2414 -0.1415 0.3308 1005TIP3 H120059 2.457 1.971 0.554 -0.5134 -0.0161 0.0924 1005TIP3 H220060 2.521 2.020 0.682 -0.3917 -1.7965 0.7407 1006TIP3 OH220061 2.188 5.750 0.768 0.4382 -0.1758 0.0169 1006TIP3 H120062 2.242 5.691 0.820 -1.2291 -1.8004 0.0232 1006TIP3 H220063 2.184 5.710 0.681 -0.0915 0.3489 -0.2132 1007TIP3 OH220064 0.101 0.021 1.859 -0.8305 0.2332 -0.5437 1007TIP3 H120065 0.021 6.465 1.831 -0.3877 -0.0212 -1.4136 1007TIP3 H220066 0.097 0.018 1.955 -0.9890 -1.3573 -0.5693 1008TIP3 OH220067 2.117 5.903 6.045 -0.1801 -0.2625 0.2039 1008TIP3 H120068 2.157 5.890 6.131 -0.4886 2.9277 0.9457 1008TIP3 H220069 2.189 5.891 5.983 1.0692 1.3740 1.2438 1009TIP3 OH220070 6.266 2.106 6.948 -0.0353 -0.5077 0.6286 1009TIP3 H120071 6.343 2.146 6.990 -0.1260 -1.3929 1.6682 1009TIP3 H220072 6.275 2.129 6.855 0.6790 0.6811 0.9618 1010TIP3 OH220073 1.164 1.100 6.662 0.1443 0.2843 -0.4309 1010TIP3 H120074 1.089 1.157 6.647 -2.4122 -2.4877 0.9291 1010TIP3 H220075 1.189 1.118 6.753 0.2864 0.2424 -0.4616 1011TIP3 OH220076 2.727 2.506 7.442 -0.5501 0.2482 -0.2105 1011TIP3 H120077 2.733 2.601 7.455 1.0721 0.2467 -0.6869 1011TIP3 H220078 2.811 2.473 7.472 -0.6333 -0.8998 -1.1840 1012TIP3 OH220079 1.359 2.524 1.952 0.5538 0.6059 0.5545 1012TIP3 H120080 1.287 2.569 1.996 0.3941 0.4205 0.4783 1012TIP3 H220081 1.430 2.524 2.017 0.2861 0.2477 0.8490 1013TIP3 OH220082 1.905 2.677 1.309 -0.1063 -0.2430 -0.1975 1013TIP3 H120083 1.825 2.715 1.345 1.8756 2.1179 2.1242 1013TIP3 H220084 1.890 2.583 1.310 -2.4540 0.0929 1.1290 1014TIP3 OH220085 6.329 1.505 2.177 0.8669 0.0795 -0.3605 1014TIP3 H120086 6.318 1.532 2.268 -0.7181 0.2528 -0.5708 1014TIP3 H220087 6.324 1.409 2.179 -1.4780 0.1202 -0.4507 1015TIP3 OH220088 5.643 1.176 5.778 0.1698 0.3927 -0.2261 1015TIP3 H120089 5.662 1.215 5.693 1.1615 0.5841 0.0586 1015TIP3 H220090 5.634 1.083 5.761 0.6838 0.3887 -0.5018 1016TIP3 OH220091 6.080 6.087 5.574 -0.2631 -0.0418 -0.2695 1016TIP3 H120092 6.168 6.061 5.547 0.0926 0.0684 0.7588 1016TIP3 H220093 6.049 6.144 5.503 1.7308 2.5401 0.7868 1017TIP3 OH220094 4.670 5.621 1.536 -0.7293 -0.2415 0.2205 1017TIP3 H120095 4.670 5.621 1.632 -0.2718 -0.0758 0.2222 1017TIP3 H220096 4.762 5.633 1.512 -0.0635 -4.5386 -0.2589 1018TIP3 OH220097 5.899 5.048 0.146 -0.2210 -0.3446 -0.7051 1018TIP3 H120098 5.904 4.987 0.220 -1.4472 1.1850 0.7418 1018TIP3 H220099 5.858 5.126 0.183 1.4522 1.4547 -2.4145 1019TIP3 OH220100 5.920 3.416 5.669 -0.1897 0.0206 -0.0445 1019TIP3 H120101 5.909 3.460 5.585 1.7349 0.0840 -0.3152 1019TIP3 H220102 5.986 3.467 5.715 1.5003 -2.0153 -0.0325 1020TIP3 OH220103 3.909 2.968 1.660 0.3080 0.3689 -0.1250 1020TIP3 H120104 3.939 2.878 1.654 0.8939 0.5040 0.6671 1020TIP3 H220105 3.882 2.979 1.751 0.6290 1.1113 -0.1126 1021TIP3 OH220106 1.512 6.027 7.507 -0.1629 0.0209 0.2521 1021TIP3 H120107 1.478 5.938 7.498 0.9488 -0.4274 0.3224 1021TIP3 H220108 1.533 6.053 7.417 -0.8107 0.3606 0.1903 1022TIP3 OH220109 4.836 5.902 1.022 0.2406 -0.3976 0.1635 1022TIP3 H120110 4.782 5.824 1.029 -0.4160 0.0260 -0.1439 1022TIP3 H220111 4.795 5.955 0.954 2.2355 -1.0239 -1.6472 1023TIP3 OH220112 2.738 0.497 7.207 -0.2444 0.1180 -0.0913 1023TIP3 H120113 2.792 0.516 7.131 1.4492 -1.6835 0.5782 1023TIP3 H220114 2.796 0.450 7.267 -1.5077 1.4201 2.3286 1024TIP3 OH220115 0.038 4.646 5.686 -0.6082 -0.2849 0.2194 1024TIP3 H120116 6.486 4.714 5.631 -1.2214 -0.2283 0.7353 1024TIP3 H220117 6.481 4.651 5.769 0.7317 0.0438 0.9663 1025TIP3 OH220118 1.241 6.386 7.166 0.3298 0.1807 -0.1833 1025TIP3 H120119 1.246 6.292 7.187 0.3383 0.0109 -0.9239 1025TIP3 H220120 1.208 6.426 7.246 1.0602 -0.3550 0.3994 1026TIP3 OH220121 4.971 3.396 1.906 0.3882 0.1401 -0.1095 1026TIP3 H120122 5.047 3.438 1.866 0.7559 -0.9699 -0.6214 1026TIP3 H220123 4.993 3.390 1.999 1.0115 -0.3325 -0.2829 1027TIP3 OH220124 2.756 2.893 0.999 -0.6532 0.1295 -0.1165 1027TIP3 H120125 2.665 2.864 1.007 -1.1015 0.2194 -3.5346 1027TIP3 H220126 2.750 2.989 1.004 -0.9011 0.1837 -1.3148 1028TIP3 OH220127 0.923 1.289 1.101 0.5518 0.4143 0.3004 1028TIP3 H120128 1.016 1.270 1.117 1.1284 2.4403 -0.2722 1028TIP3 H220129 0.914 1.285 1.006 -0.4923 -1.7902 0.4263 1029TIP3 OH220130 5.221 5.350 7.282 -0.0068 -0.6415 -0.7885 1029TIP3 H120131 5.188 5.305 7.204 0.5765 -0.7625 -0.9775 1029TIP3 H220132 5.217 5.284 7.351 -0.2484 -0.6241 -0.7854 1030TIP3 OH220133 5.143 5.616 1.014 0.5403 -0.2784 -0.1367 1030TIP3 H120134 5.069 5.580 1.064 0.2965 -0.6266 -0.7334 1030TIP3 H220135 5.104 5.642 0.931 0.5207 2.2398 0.5925 1031TIP3 OH220136 3.446 2.182 5.948 0.1325 -0.0894 -0.0870 1031TIP3 H120137 3.515 2.227 5.900 -0.2872 1.2840 0.5427 1031TIP3 H220138 3.379 2.163 5.882 0.8539 -0.9578 -0.5972 1032TIP3 OH220139 2.455 0.100 6.121 -0.5980 -0.4749 0.8721 1032TIP3 H120140 2.419 0.151 6.050 0.5821 -2.8940 -1.6559 1032TIP3 H220141 2.398 0.023 6.127 0.9748 -1.7124 0.5053 1033TIP3 OH220142 6.285 5.894 6.165 -0.5623 0.4906 0.4252 1033TIP3 H120143 6.216 5.832 6.139 0.0105 0.7026 -1.8157 1033TIP3 H220144 6.243 5.951 6.229 -2.6174 0.8481 -1.1291 1034TIP3 OH220145 6.187 0.154 0.366 0.3961 -0.2421 -0.3408 1034TIP3 H120146 6.174 0.164 0.461 -1.2330 -1.7320 -0.3635 1034TIP3 H220147 6.263 0.209 0.347 1.1346 -0.3485 1.9329 1035TIP3 OH220148 1.850 2.656 0.652 0.4780 -0.4069 -0.1982 1035TIP3 H120149 1.838 2.595 0.725 1.1172 1.4096 1.5416 1035TIP3 H220150 1.913 2.720 0.685 -2.3371 2.9042 -0.7020 1036TIP3 OH220151 1.092 4.481 0.190 -0.5831 -1.1136 -0.5043 1036TIP3 H120152 1.180 4.515 0.171 -0.5570 -1.2867 -0.6931 1036TIP3 H220153 1.106 4.392 0.220 -0.5360 -0.4920 1.4211 1037TIP3 OH220154 2.858 0.872 7.073 0.4616 -0.5997 -0.1646 1037TIP3 H120155 2.918 0.917 7.133 -0.0999 0.7374 -0.5666 1037TIP3 H220156 2.773 0.875 7.117 0.5224 -1.8175 0.0646 1038TIP3 OH220157 5.597 1.731 1.403 -0.0424 0.0130 -0.1360 1038TIP3 H120158 5.548 1.692 1.476 -0.6129 -1.0227 -1.0347 1038TIP3 H220159 5.687 1.701 1.416 -0.6802 -2.9501 -1.5563 1039TIP3 OH220160 0.593 0.462 0.348 0.0296 -0.1749 -0.0443 1039TIP3 H120161 0.503 0.433 0.339 -0.0932 -0.3827 1.5357 1039TIP3 H220162 0.646 0.383 0.338 0.0442 -0.0745 -0.8350 1040TIP3 OH220163 4.072 4.070 1.314 0.8190 -0.5970 0.0748 1040TIP3 H120164 3.982 4.097 1.333 0.4583 -0.9667 -1.0677 1040TIP3 H220165 4.068 3.975 1.307 1.3536 -0.6386 0.2418 1041TIP3 OH220166 0.193 5.668 7.485 0.0262 0.2641 0.1977 1041TIP3 H120167 0.102 5.648 7.504 -0.0532 0.8022 0.4166 1041TIP3 H220168 0.198 5.667 7.389 -0.1162 -0.1567 0.1941 1042TIP3 OH220169 5.242 0.334 5.302 0.2003 0.3875 0.1509 1042TIP3 H120170 5.204 0.309 5.386 0.2296 -3.6463 -0.8423 1042TIP3 H220171 5.168 0.366 5.251 -0.1136 1.2606 1.1138 1043TIP3 OH220172 4.275 3.958 0.859 0.1996 -0.0072 0.7393 1043TIP3 H120173 4.317 3.899 0.921 -0.5469 1.8583 3.1859 1043TIP3 H220174 4.191 3.918 0.839 0.5012 -0.6821 0.8254 1044TIP3 OH220175 2.201 3.043 7.285 0.4852 -0.2946 -0.6845 1044TIP3 H120176 2.230 3.124 7.243 -2.7344 0.5532 -1.5227 1044TIP3 H220177 2.154 3.071 7.363 -1.5930 -1.1845 -1.5353 1045TIP3 OH220178 3.397 0.291 6.262 0.3912 0.6392 -0.1388 1045TIP3 H120179 3.330 0.302 6.194 2.4836 -0.3487 -2.4882 1045TIP3 H220180 3.349 0.305 6.344 -2.7843 -0.3679 -1.6369 1046TIP3 OH220181 4.764 2.687 7.003 -0.0497 0.3405 -0.1361 1046TIP3 H120182 4.692 2.669 6.943 0.1866 0.5806 -0.4928 1046TIP3 H220183 4.721 2.712 7.085 -0.4176 -1.8689 0.4208 1047TIP3 OH220184 4.948 5.195 0.403 -0.2949 -0.0269 -0.5565 1047TIP3 H120185 4.929 5.108 0.369 0.0606 -0.7055 0.9418 1047TIP3 H220186 4.863 5.228 0.432 -0.2875 -0.2381 -0.2944 1048TIP3 OH220187 2.820 5.617 1.951 0.0816 0.3787 0.0144 1048TIP3 H120188 2.770 5.548 1.908 -0.5425 1.3557 -0.8741 1048TIP3 H220189 2.910 5.584 1.952 -0.2962 -0.6890 0.1384 1049TIP3 OH220190 3.410 4.691 0.592 0.2312 0.0062 0.6099 1049TIP3 H120191 3.498 4.681 0.555 1.4366 2.3172 2.5714 1049TIP3 H220192 3.352 4.698 0.516 1.7622 -1.0663 -0.7358 1050TIP3 OH220193 1.627 2.651 1.837 0.6469 0.6874 0.2823 1050TIP3 H120194 1.631 2.593 1.914 -1.0178 1.0400 0.6782 1050TIP3 H220195 1.533 2.667 1.825 0.8277 0.2550 -2.1425 1051TIP3 OH220196 5.176 3.144 6.052 0.0844 0.2463 -0.2857 1051TIP3 H120197 5.243 3.135 6.121 0.3314 2.9806 -0.0476 1051TIP3 H220198 5.226 3.145 5.971 0.2610 1.0894 -0.1835 1052TIP3 OH220199 3.291 0.345 6.541 -0.5760 0.1886 -0.1965 1052TIP3 H120200 3.295 0.414 6.474 -2.1429 1.0114 0.5037 1052TIP3 H220201 3.229 0.378 6.605 -0.6288 -1.4807 0.6577 1053TIP3 OH220202 3.460 3.461 7.329 0.1151 -0.5641 0.7595 1053TIP3 H120203 3.378 3.470 7.280 0.5921 -0.8727 -0.1287 1053TIP3 H220204 3.527 3.492 7.268 0.7357 -1.0270 1.1999 1054TIP3 OH220205 3.134 6.246 6.656 -0.4591 0.2415 -0.2607 1054TIP3 H120206 3.203 6.179 6.655 -0.6219 0.0692 -1.1956 1054TIP3 H220207 3.132 6.280 6.566 -1.4168 0.4239 -0.1858 1055TIP3 OH220208 2.458 2.510 6.953 -0.2856 -0.5890 -0.3110 1055TIP3 H120209 2.458 2.419 6.926 1.1711 -0.5343 -0.6058 1055TIP3 H220210 2.494 2.509 7.042 -1.8965 -0.4502 0.3658 1056TIP3 OH220211 4.634 4.466 5.312 -0.1852 -0.8405 0.0712 1056TIP3 H120212 4.658 4.486 5.402 -1.4311 -0.0108 0.2417 1056TIP3 H220213 4.671 4.379 5.296 0.5635 -0.7414 1.1777 1057TIP3 OH220214 5.487 4.640 6.806 -0.3126 -0.4915 -0.6833 1057TIP3 H120215 5.534 4.642 6.723 -3.2128 0.8370 -2.4740 1057TIP3 H220216 5.395 4.629 6.781 -1.5231 1.6074 2.2213 1058TIP3 OH220217 5.373 5.442 6.949 0.3771 -0.8040 0.2061 1058TIP3 H120218 5.459 5.481 6.931 1.1988 -2.2089 0.8195 1058TIP3 H220219 5.332 5.433 6.864 -0.9920 3.6532 0.1704 1059TIP3 OH220220 3.229 1.507 7.164 -0.0989 -0.1072 -0.2589 1059TIP3 H120221 3.180 1.436 7.122 -1.6881 0.3691 0.6809 1059TIP3 H220222 3.296 1.531 7.100 -1.8170 -0.0403 -2.1555 1060TIP3 OH220223 1.190 4.720 0.949 -0.7701 1.0140 0.1240 1060TIP3 H120224 1.174 4.636 0.994 0.5202 -0.0571 -1.3147 1060TIP3 H220225 1.284 4.720 0.931 -1.2414 1.2289 -2.8127 1061TIP3 OH220226 5.110 3.785 1.450 -0.3531 -0.0919 -0.3214 1061TIP3 H120227 5.085 3.875 1.471 1.8765 -0.0963 3.3015 1061TIP3 H220228 5.165 3.793 1.372 -1.7184 1.3942 -1.1816 1062TIP3 OH220229 4.459 2.070 0.184 -0.6118 -0.2249 0.4565 1062TIP3 H120230 4.462 2.075 0.088 -0.3267 0.7968 0.4983 1062TIP3 H220231 4.484 1.980 0.205 -1.4755 -0.6978 -0.4515 1063TIP3 OH220232 4.987 1.975 6.293 0.6789 0.4473 0.3126 1063TIP3 H120233 5.071 1.930 6.283 0.5665 0.3527 -0.2618 1063TIP3 H220234 4.988 2.042 6.224 -0.4862 -0.7499 -0.9041 1064TIP3 OH220235 5.848 1.598 1.453 0.2685 0.0782 0.8637 1064TIP3 H120236 5.897 1.588 1.534 -0.4182 -0.1846 1.2553 1064TIP3 H220237 5.831 1.509 1.423 1.3977 0.1619 -0.1317 1065TIP3 OH220238 5.939 5.714 1.535 -0.3793 0.6001 -0.5922 1065TIP3 H120239 5.962 5.693 1.444 0.6974 -0.0240 -0.1981 1065TIP3 H220240 6.017 5.689 1.585 -0.5440 1.9291 0.3771 1066TIP3 OH220241 6.381 3.424 2.061 0.1668 0.0264 -0.1270 1066TIP3 H120242 6.293 3.387 2.062 0.6578 -1.3854 3.0359 1066TIP3 H220243 6.439 3.348 2.053 1.1026 0.4182 2.0822 1067TIP3 OH220244 0.249 5.676 5.334 0.3248 0.0733 -0.6003 1067TIP3 H120245 0.263 5.659 5.241 0.7780 0.9071 -0.6999 1067TIP3 H220246 0.250 5.772 5.340 -3.3877 0.2522 -0.3230 1068TIP3 OH220247 4.731 5.357 6.732 0.1185 -0.4049 0.6684 1068TIP3 H120248 4.680 5.278 6.717 1.1818 -0.9868 -0.0415 1068TIP3 H220249 4.686 5.401 6.804 -1.2754 -0.9531 0.1665 1069TIP3 OH220250 0.166 2.375 7.379 -0.2876 0.3378 0.0561 1069TIP3 H120251 0.182 2.283 7.400 -3.7977 -0.3519 0.2482 1069TIP3 H220252 0.221 2.392 7.302 2.3038 -1.1159 1.4590 1070TIP3 OH220253 3.019 3.336 7.121 -0.4853 0.7793 -0.0601 1070TIP3 H120254 2.968 3.290 7.187 -0.4915 -1.3211 -1.4469 1070TIP3 H220255 2.964 3.336 7.043 0.5234 0.9429 -0.7955 1071TIP3 OH220256 3.267 1.376 0.662 -0.1142 0.3210 0.8454 1071TIP3 H120257 3.194 1.422 0.620 -0.1969 -1.0064 -0.5466 1071TIP3 H220258 3.346 1.414 0.623 -0.1845 -0.7362 -0.3644 1072TIP3 OH220259 3.761 1.210 6.850 0.4529 0.0249 0.0667 1072TIP3 H120260 3.798 1.280 6.797 0.2220 1.0937 1.2680 1072TIP3 H220261 3.724 1.254 6.926 0.8041 -1.4615 1.1491 1073TIP3 OH220262 6.079 3.648 2.193 0.4689 0.5730 -0.0286 1073TIP3 H120263 6.160 3.699 2.191 -0.3799 2.0867 1.3090 1073TIP3 H220264 6.060 3.637 2.286 -0.4683 -0.4369 -0.3151 1074TIP3 OH220265 0.365 3.482 1.482 -0.1376 0.3620 -0.1030 1074TIP3 H120266 0.382 3.419 1.413 0.3813 2.9540 -2.5174 1074TIP3 H220267 0.292 3.444 1.532 -0.2803 -1.7852 -1.8155 1075TIP3 OH220268 6.262 0.158 6.459 -0.3468 0.5678 -0.7162 1075TIP3 H120269 6.322 0.144 6.532 0.7358 1.1394 -1.4675 1075TIP3 H220270 6.252 0.072 6.419 -0.7097 0.3083 -0.0841 1076TIP3 OH220271 1.442 4.166 7.311 0.3776 -0.1580 -0.7367 1076TIP3 H120272 1.524 4.123 7.287 0.2174 -1.6333 1.1258 1076TIP3 H220273 1.426 4.228 7.240 3.4548 0.6927 -0.8471 1077TIP3 OH220274 4.226 3.534 0.133 -0.4948 -0.2428 0.0658 1077TIP3 H120275 4.192 3.602 0.191 -2.7937 -1.0232 -0.2707 1077TIP3 H220276 4.153 3.472 0.123 0.8287 -1.6713 -1.2969 1078TIP3 OH220277 0.002 0.389 6.625 0.0291 0.2233 -0.0333 1078TIP3 H120278 0.067 0.323 6.649 -0.9003 -0.5018 0.5944 1078TIP3 H220279 6.423 0.381 6.692 -0.2284 1.6588 -0.1033 1079TIP3 OH220280 5.627 0.600 0.931 0.5453 -0.2859 0.0484 1079TIP3 H120281 5.637 0.591 0.836 1.8548 -0.1046 0.1545 1079TIP3 H220282 5.647 0.692 0.949 0.1598 -0.2828 0.4848 1080TIP3 OH220283 4.368 0.921 5.839 -0.0950 0.1636 -0.2755 1080TIP3 H120284 4.374 0.869 5.759 -0.9044 -0.1031 -0.1730 1080TIP3 H220285 4.358 0.856 5.909 2.7236 0.2712 0.3253 1081TIP3 OH220286 1.255 5.703 0.449 -0.7074 0.5961 -0.5198 1081TIP3 H120287 1.270 5.769 0.517 -3.4568 1.8314 -0.9796 1081TIP3 H220288 1.166 5.673 0.465 -1.6024 1.2105 -3.7567 1082TIP3 OH220289 1.728 6.124 6.055 0.8977 -0.3227 0.2668 1082TIP3 H120290 1.669 6.053 6.081 -1.2261 1.4160 0.4365 1082TIP3 H220291 1.675 6.203 6.059 3.2575 1.3765 0.3847 1083TIP3 OH220292 1.124 0.327 0.333 0.3559 -0.5905 0.0826 1083TIP3 H120293 1.198 0.353 0.278 1.0780 -1.1883 0.7521 1083TIP3 H220294 1.078 0.261 0.281 -0.3538 0.5470 -0.7884 1084TIP3 OH220295 1.709 3.925 6.437 -0.0812 -0.8493 -0.2543 1084TIP3 H120296 1.652 3.981 6.489 0.8258 -0.6945 0.5884 1084TIP3 H220297 1.686 3.836 6.463 1.9212 -0.7598 2.1959 1085TIP3 OH220298 0.878 1.648 6.081 -0.4950 0.1965 -0.5049 1085TIP3 H120299 0.949 1.613 6.135 -0.6051 -0.1109 -0.5526 1085TIP3 H220300 0.813 1.578 6.081 -0.6506 0.3421 -0.7400 1086TIP3 OH220301 4.566 4.091 0.103 0.3222 -0.2551 0.0141 1086TIP3 H120302 4.511 4.074 0.026 0.4789 -0.3912 -0.0691 1086TIP3 H220303 4.631 4.155 0.071 1.1618 -1.2529 -0.3198 1087TIP3 OH220304 1.597 2.260 0.442 0.1758 -0.4474 0.1513 1087TIP3 H120305 1.634 2.256 0.353 -0.7803 0.7366 -0.3331 1087TIP3 H220306 1.632 2.342 0.478 -0.4588 -0.2757 0.3816 1088TIP3 OH220307 3.047 3.824 2.046 -0.7253 0.3260 -0.4265 1088TIP3 H120308 3.002 3.742 2.025 -1.7970 0.8514 -0.2543 1088TIP3 H220309 3.045 3.827 2.142 -1.2267 0.8372 -0.4500 1089TIP3 OH220310 6.146 0.215 1.053 -0.1562 -0.3631 0.5994 1089TIP3 H120311 6.233 0.175 1.061 0.1664 0.3790 0.9023 1089TIP3 H220312 6.088 0.155 1.100 0.0849 -1.1613 -0.0830 1090TIP3 OH220313 0.925 6.186 6.757 -0.0163 0.0165 0.2250 1090TIP3 H120314 0.923 6.250 6.828 0.8281 -1.3075 1.4984 1090TIP3 H220315 0.981 6.115 6.790 1.6313 0.0049 -2.3304 1091TIP3 OH220316 3.050 5.280 6.369 0.0491 0.2684 0.2681 1091TIP3 H120317 3.011 5.245 6.289 -1.7833 2.8171 -0.0737 1091TIP3 H220318 3.093 5.205 6.409 1.8346 -0.9276 -3.4816 1092TIP3 OH220319 5.511 3.283 7.184 0.1271 -0.1096 0.6340 1092TIP3 H120320 5.577 3.336 7.140 -1.6636 1.3453 -0.4798 1092TIP3 H220321 5.435 3.287 7.126 -1.4815 -0.3132 2.6134 1093TIP3 OH220322 6.269 0.456 0.584 -0.0088 -0.0889 -0.8698 1093TIP3 H120323 6.284 0.454 0.679 -0.3162 -1.1020 -0.8314 1093TIP3 H220324 6.357 0.455 0.547 0.1045 -0.3987 -0.6009 1094TIP3 OH220325 5.352 5.408 0.306 0.5413 0.3607 0.4770 1094TIP3 H120326 5.258 5.393 0.290 0.5030 -0.2028 1.1523 1094TIP3 H220327 5.385 5.444 0.224 -0.0106 -0.6447 -0.2110 1095TIP3 OH220328 0.861 5.223 5.882 0.0775 0.2898 -0.5185 1095TIP3 H120329 0.927 5.213 5.814 -0.7018 0.1510 -1.2790 1095TIP3 H220330 0.887 5.301 5.931 -0.7420 1.9562 -2.6248 1096TIP3 OH220331 6.356 0.667 1.652 -0.1922 0.1469 -0.1990 1096TIP3 H120332 6.402 0.740 1.694 -0.7965 1.3947 -1.6061 1096TIP3 H220333 6.272 0.662 1.697 1.0176 -1.8234 2.0505 1097TIP3 OH220334 5.950 5.449 1.266 0.5840 0.0983 -0.0309 1097TIP3 H120335 5.892 5.439 1.341 0.3643 -0.6149 -0.2849 1097TIP3 H220336 5.967 5.543 1.261 -2.0621 0.5988 -1.0793 1098TIP3 OH220337 2.158 4.576 6.769 -0.6740 -0.3736 0.6222 1098TIP3 H120338 2.138 4.483 6.763 -0.9469 -0.2258 -1.1234 1098TIP3 H220339 2.091 4.611 6.828 -1.4330 -1.0479 0.1767 1099TIP3 OH220340 5.639 4.049 2.554 0.5629 0.5306 0.2211 1099TIP3 H120341 5.582 4.087 2.620 0.4713 2.0977 -0.7017 1099TIP3 H220342 5.674 4.125 2.507 0.4561 -0.5250 -1.6487 1100TIP3 OH220343 0.670 0.744 7.498 0.0403 -0.1556 -0.3579 1100TIP3 H120344 0.649 0.799 0.048 0.6774 -0.2808 -0.0802 1100TIP3 H220345 0.730 0.678 0.007 0.5462 -0.0617 -1.0214 1101TIP3 OH220346 5.421 1.244 7.228 -0.1585 0.4080 -0.3155 1101TIP3 H120347 5.395 1.334 7.212 0.1669 0.7787 1.0733 1101TIP3 H220348 5.508 1.236 7.190 0.6429 1.2816 1.2475 1102TIP3 OH220349 0.295 0.736 6.367 0.1568 0.4146 -0.0451 1102TIP3 H120350 0.207 0.756 6.399 -0.9279 -1.7968 -1.3855 1102TIP3 H220351 0.339 0.695 6.441 -0.6318 -0.2192 0.0847 1103TIP3 OH220352 0.260 2.280 6.161 -0.0750 0.3909 -0.2411 1103TIP3 H120353 0.188 2.262 6.101 0.4597 1.3089 -1.1850 1103TIP3 H220354 0.303 2.358 6.125 1.1477 0.0939 0.5083 1104TIP3 OH220355 0.745 1.195 1.486 -0.7854 -0.2708 0.6262 1104TIP3 H120356 0.679 1.197 1.556 -0.9344 -0.5897 0.4975 1104TIP3 H220357 0.721 1.268 1.429 -0.8028 -0.1529 0.7824 1105TIP3 OH220358 1.780 0.317 1.868 -0.5515 0.0699 0.2861 1105TIP3 H120359 1.850 0.381 1.879 -0.5078 -0.3235 3.2071 1105TIP3 H220360 1.699 0.366 1.885 -1.0214 0.3263 -2.2274 1106TIP3 OH220361 2.115 4.183 1.404 0.0815 -0.5348 0.0704 1106TIP3 H120362 2.075 4.151 1.323 -0.2741 -1.5968 0.6544 1106TIP3 H220363 2.194 4.129 1.414 -0.9240 -1.8336 1.4634 1107TIP3 OH220364 2.821 1.917 5.991 0.4490 0.1070 0.7043 1107TIP3 H120365 2.817 1.923 5.896 -0.2539 -1.9866 0.5646 1107TIP3 H220366 2.861 1.832 6.009 0.4827 0.4184 2.2818 1108TIP3 OH220367 6.316 4.013 6.153 0.0441 -0.4644 0.2848 1108TIP3 H120368 6.318 3.979 6.064 -1.2281 -0.0678 0.0741 1108TIP3 H220369 6.395 4.066 6.161 0.0681 -0.3430 -0.6873 1109TIP3 OH220370 1.219 0.917 7.225 0.5575 0.5135 -0.2744 1109TIP3 H120371 1.132 0.883 7.243 0.5080 0.4433 -0.6344 1109TIP3 H220372 1.278 0.848 7.256 0.4922 0.6023 0.0583 1110TIP3 OH220373 2.369 0.038 0.233 0.1700 -0.0637 -0.1888 1110TIP3 H120374 2.380 0.130 0.208 -0.3536 -0.0928 -0.5329 1110TIP3 H220375 2.387 0.037 0.327 -0.8092 0.5713 0.0142 1111TIP3 OH220376 4.703 2.641 0.231 -0.5613 -0.1688 0.3317 1111TIP3 H120377 4.763 2.713 0.209 -0.1522 -0.7775 -0.6703 1111TIP3 H220378 4.729 2.614 0.319 -0.0445 0.2524 0.3157 1112TIP3 OH220379 1.074 5.721 6.458 -0.2485 0.1220 -0.4067 1112TIP3 H120380 1.078 5.787 6.527 -1.6939 1.3358 -1.4013 1112TIP3 H220381 1.002 5.751 6.401 -0.5947 -2.0416 -1.1892 1113TIP3 OH220382 3.762 1.508 0.755 0.0529 -0.0959 0.0342 1113TIP3 H120383 3.840 1.524 0.809 -0.8984 0.6760 1.2317 1113TIP3 H220384 3.713 1.590 0.759 -1.2639 -0.8595 0.0283 1114TIP3 OH220385 5.156 4.508 6.064 -0.1747 -0.6314 -0.5302 1114TIP3 H120386 5.195 4.522 6.150 -0.7990 0.4053 -0.3957 1114TIP3 H220387 5.215 4.552 6.003 0.3271 -1.4604 -0.6605 1115TIP3 OH220388 5.821 1.108 1.148 -0.1788 -1.1188 0.3082 1115TIP3 H120389 5.783 1.183 1.102 1.1926 -1.9932 -2.4790 1115TIP3 H220390 5.770 1.100 1.229 -2.0361 1.2026 -0.5447 1116TIP3 OH220391 3.752 3.319 5.621 -0.1290 -0.4565 -0.5103 1116TIP3 H120392 3.809 3.301 5.696 0.3228 -0.9300 -0.9622 1116TIP3 H220393 3.724 3.410 5.633 -2.5918 -1.3787 1.9290 1117TIP3 OH220394 4.983 6.087 0.414 1.0577 0.1025 -0.6094 1117TIP3 H120395 4.956 6.135 0.493 0.8361 -0.9148 -0.0522 1117TIP3 H220396 4.908 6.095 0.354 -1.2888 -3.8017 1.4055 1118TIP3 OH220397 5.176 0.614 1.376 0.2225 0.2344 0.1354 1118TIP3 H120398 5.156 0.666 1.454 0.9663 -0.9969 1.1939 1118TIP3 H220399 5.176 0.524 1.407 -1.6946 -0.5020 -1.7925 1119TIP3 OH220400 0.811 0.304 7.387 0.3653 0.4165 -0.2154 1119TIP3 H120401 0.805 0.399 7.382 -1.1540 0.3193 -0.8928 1119TIP3 H220402 0.905 0.286 7.389 0.6767 1.9325 0.2394 1120TIP3 OH220403 4.802 1.206 7.330 -0.1198 0.6528 0.4990 1120TIP3 H120404 4.747 1.204 7.252 0.4561 -1.8043 0.0920 1120TIP3 H220405 4.871 1.142 7.312 -0.0412 -0.0691 3.0807 1121TIP3 OH220406 4.701 0.482 6.706 -0.3926 -0.4140 -0.2178 1121TIP3 H120407 4.639 0.546 6.740 0.1009 -0.3648 0.6007 1121TIP3 H220408 4.666 0.397 6.733 0.3939 -0.3423 1.1311 1122TIP3 OH220409 1.049 4.783 6.833 -0.3086 -0.3723 0.2286 1122TIP3 H120410 0.986 4.733 6.781 -1.4433 0.9249 0.3079 1122TIP3 H220411 1.007 4.867 6.847 1.5354 0.6039 0.1504 1123TIP3 OH220412 4.831 2.993 0.929 -0.1455 -0.4728 0.5531 1123TIP3 H120413 4.874 3.003 0.845 -0.3458 -0.0979 0.4948 1123TIP3 H220414 4.881 2.924 0.973 0.9854 0.4572 0.7888 1124TIP3 OH220415 0.974 4.589 5.661 0.0210 0.1194 -0.1632 1124TIP3 H120416 0.911 4.554 5.599 -0.4161 0.7925 -0.1133 1124TIP3 H220417 1.059 4.556 5.631 -0.1708 0.5449 -1.1932 1125TIP3 OH220418 0.749 6.011 0.632 0.0729 -0.4855 0.1865 1125TIP3 H120419 0.789 5.947 0.691 0.1433 0.1413 0.8269 1125TIP3 H220420 0.671 5.967 0.599 -0.3368 -0.6057 1.2700 1126TIP3 OH220421 2.448 3.458 6.416 -0.1686 0.1821 0.3238 1126TIP3 H120422 2.478 3.423 6.332 -2.0931 0.9849 -0.7470 1126TIP3 H220423 2.456 3.385 6.477 -0.7861 -1.0816 -1.0512 1127TIP3 OH220424 0.290 5.522 5.097 -0.2533 -0.5841 0.1800 1127TIP3 H120425 0.249 5.568 5.024 2.5852 -0.1071 -1.2729 1127TIP3 H220426 0.342 5.453 5.055 1.8832 0.0321 1.6690 1128TIP3 OH220427 2.609 3.035 0.021 -0.5899 -0.3538 -0.5805 1128TIP3 H120428 2.603 3.108 0.084 0.9510 -1.3266 0.8016 1128TIP3 H220429 2.581 3.073 7.463 -1.0314 1.4847 0.3364 1129TIP3 OH220430 4.971 4.971 0.950 0.2964 0.1015 0.1765 1129TIP3 H120431 5.064 4.972 0.972 -0.0911 0.5054 1.9204 1129TIP3 H220432 4.927 5.005 1.028 -1.5074 -2.3649 0.3814 1130TIP3 OH220433 1.906 0.887 6.842 0.0027 0.2255 0.0601 1130TIP3 H120434 1.920 0.936 6.923 -0.6424 1.7733 -0.7302 1130TIP3 H220435 1.865 0.805 6.871 -0.3732 0.8120 1.2845 1131TIP3 OH220436 1.191 2.900 7.195 -0.3433 -0.1371 -0.2192 1131TIP3 H120437 1.117 2.893 7.135 -0.3750 -0.0251 -0.1939 1131TIP3 H220438 1.204 2.811 7.228 -1.8445 0.1700 1.3955 1132TIP3 OH220439 1.433 5.246 6.548 -0.1584 0.3136 -0.4553 1132TIP3 H120440 1.488 5.323 6.564 -0.6313 0.9291 -1.6445 1132TIP3 H220441 1.346 5.272 6.578 0.0668 -0.5067 1.0233 1133TIP3 OH220442 4.978 4.212 1.089 -0.9149 -0.0585 0.0839 1133TIP3 H120443 4.904 4.182 1.141 -1.5966 -0.3408 -1.0112 1133TIP3 H220444 4.941 4.226 1.002 0.8757 -3.2216 -1.3582 1134TIP3 OH220445 0.760 6.442 0.662 0.2231 0.1290 0.7141 1134TIP3 H120446 0.681 6.429 0.609 -0.2792 0.3170 1.3894 1134TIP3 H220447 0.826 6.386 0.622 -0.4353 -0.5214 0.5104 1135TIP3 OH220448 3.017 1.725 6.089 0.0891 0.2345 0.0271 1135TIP3 H120449 3.014 1.723 5.993 0.9468 -0.0586 -0.0060 1135TIP3 H220450 3.111 1.729 6.109 -0.0888 0.2749 0.8516 1136TIP3 OH220451 3.691 4.469 6.225 0.0977 -0.6171 -0.2250 1136TIP3 H120452 3.718 4.417 6.301 2.5146 1.6152 0.6097 1136TIP3 H220453 3.724 4.420 6.150 -0.5047 -1.8374 0.2797 1137TIP3 OH220454 3.005 5.198 6.707 0.3776 -0.2806 0.6238 1137TIP3 H120455 3.034 5.185 6.797 2.1448 -0.2458 0.0919 1137TIP3 H220456 3.036 5.286 6.684 -0.4042 -0.1297 0.0909 1138TIP3 OH220457 2.962 2.489 6.315 0.9475 0.4489 -0.0268 1138TIP3 H120458 3.055 2.475 6.303 0.8463 -0.0646 -0.2415 1138TIP3 H220459 2.924 2.474 6.228 0.5775 -0.1738 0.2291 1139TIP3 OH220460 3.514 1.335 6.448 -0.1577 0.1132 -0.1746 1139TIP3 H120461 3.500 1.365 6.538 -1.8880 1.3399 -0.7877 1139TIP3 H220462 3.608 1.346 6.433 0.6281 -2.3512 2.1876 1140TIP3 OH220463 0.809 6.147 0.884 -0.1814 0.7729 -0.2647 1140TIP3 H120464 0.776 6.144 0.795 -0.0094 0.1405 -0.3109 1140TIP3 H220465 0.867 6.224 0.886 0.2157 0.4962 -0.8432 1141TIP3 OH220466 4.393 3.949 0.447 -0.1895 0.6536 0.0019 1141TIP3 H120467 4.308 3.913 0.474 0.1867 -1.3278 -1.2337 1141TIP3 H220468 4.448 3.943 0.525 -0.6546 0.1791 0.2973 1142TIP3 OH220469 3.111 4.842 0.754 -0.4887 0.6242 -0.0655 1142TIP3 H120470 3.202 4.862 0.776 -0.8217 1.5740 0.4572 1142TIP3 H220471 3.098 4.752 0.785 0.2292 0.5216 -0.0476 1143TIP3 OH220472 2.213 0.798 1.816 -0.0598 0.5012 -0.4973 1143TIP3 H120473 2.231 0.891 1.825 2.4402 0.1315 -0.8366 1143TIP3 H220474 2.183 0.770 1.902 0.0259 1.4658 -0.1478 1144TIP3 OH220475 4.500 3.559 6.782 0.1887 -0.6722 -0.5272 1144TIP3 H120476 4.473 3.624 6.718 -1.2203 0.6041 1.2992 1144TIP3 H220477 4.591 3.582 6.802 1.2257 -2.0234 -3.0666 1145TIP3 OH220478 6.367 2.471 1.053 0.1068 0.0403 0.0914 1145TIP3 H120479 6.427 2.537 1.020 1.6243 0.0631 2.6000 1145TIP3 H220480 6.331 2.509 1.134 -3.4846 0.0846 -1.3222 1146TIP3 OH220481 0.166 2.972 5.748 -0.2199 0.0927 -0.1279 1146TIP3 H120482 0.132 2.925 5.825 1.2444 0.0428 0.5282 1146TIP3 H220483 0.230 2.912 5.710 3.7179 2.3685 2.2515 1147TIP3 OH220484 0.807 4.442 7.482 0.0038 -0.1041 0.0115 1147TIP3 H120485 0.794 4.488 7.399 -0.2287 -1.7905 -0.9264 1147TIP3 H220486 0.730 4.464 0.009 -0.4436 0.0259 -0.6883 1148TIP3 OH220487 4.108 4.009 5.993 -0.2273 0.1405 0.2784 1148TIP3 H120488 4.117 4.047 5.906 0.5452 1.6342 0.9658 1148TIP3 H220489 4.091 4.084 6.050 -2.8746 -0.9976 1.1612 1149TIP3 OH220490 0.584 2.887 6.485 0.0059 -0.6716 0.4408 1149TIP3 H120491 0.655 2.826 6.465 0.4006 0.1674 -0.8546 1149TIP3 H220492 0.626 2.974 6.481 -0.9579 -0.2015 0.2661 1150TIP3 OH220493 3.179 1.802 1.440 -0.7396 -0.3936 0.0919 1150TIP3 H120494 3.124 1.880 1.443 -2.1886 -1.3901 0.1416 1150TIP3 H220495 3.224 1.800 1.525 -2.3895 -0.7888 0.9925 1151TIP3 OH220496 0.414 0.598 6.561 0.0394 0.4120 1.0550 1151TIP3 H120497 0.381 0.667 6.619 -2.1716 1.0727 -0.8178 1151TIP3 H220498 0.451 0.533 6.620 -0.5819 1.7974 3.0909 1152TIP3 OH220499 5.249 3.739 0.600 -0.1221 -0.7388 0.5203 1152TIP3 H120500 5.202 3.678 0.658 -0.0834 -0.4841 0.8201 1152TIP3 H220501 5.191 3.748 0.524 -1.0691 0.3619 1.3229 1153TIP3 OH220502 2.526 4.686 6.518 0.5308 -0.2212 -0.1914 1153TIP3 H120503 2.543 4.592 6.511 -1.5272 -0.5963 -1.0182 1153TIP3 H220504 2.482 4.696 6.603 0.9271 0.0422 -0.0135 1154TIP3 OH220505 6.371 3.774 0.644 0.0456 -0.1666 0.1730 1154TIP3 H120506 6.465 3.752 0.647 -0.3711 -2.1103 1.6675 1154TIP3 H220507 6.368 3.868 0.630 2.2144 -0.1639 -0.6002 1155TIP3 OH220508 3.619 3.165 1.943 0.4808 -0.3061 -0.0794 1155TIP3 H120509 3.687 3.217 1.900 0.0432 1.9928 1.8133 1155TIP3 H220510 3.649 3.074 1.933 3.1742 0.5276 -0.4156 1156TIP3 OH220511 2.548 6.199 6.949 0.1762 0.2799 0.2742 1156TIP3 H120512 2.574 6.279 6.904 -0.6664 -0.4755 -1.6569 1156TIP3 H220513 2.496 6.230 7.024 -1.6040 1.5533 -1.3814 1157TIP3 OH220514 1.406 0.025 6.418 0.1481 0.6978 -0.6016 1157TIP3 H120515 1.343 0.076 6.468 0.0146 -0.9599 1.0192 1157TIP3 H220516 1.354 6.466 6.354 -0.3834 -0.9891 1.0027 1158TIP3 OH220517 1.628 1.100 0.939 -0.0404 -0.9237 0.0618 1158TIP3 H120518 1.689 1.036 0.902 -0.3711 -0.5428 -1.2127 1158TIP3 H220519 1.574 1.050 1.000 0.9876 -1.4366 0.5733 1159TIP3 OH220520 3.087 4.054 1.900 0.1881 -0.4004 0.0293 1159TIP3 H120521 3.091 3.965 1.934 0.4182 -0.5116 -0.2777 1159TIP3 H220522 3.051 4.106 1.972 0.9854 -0.5682 0.5616 1160TIP3 OH220523 5.629 5.524 6.925 -0.3533 0.2202 -0.7056 1160TIP3 H120524 5.696 5.537 6.858 -0.9680 1.5908 -1.0850 1160TIP3 H220525 5.677 5.529 7.008 0.2550 -0.4530 -1.0133 1161TIP3 OH220526 2.910 0.359 7.362 -0.1900 0.2390 -0.2517 1161TIP3 H120527 2.864 0.357 7.446 -0.8597 0.7462 -0.5943 1161TIP3 H220528 3.001 0.342 7.384 -0.2479 1.0137 0.6579 1162TIP3 OH220529 0.338 0.526 7.344 0.1905 -0.2103 -0.2710 1162TIP3 H120530 0.321 0.494 7.433 0.5199 -0.6628 -0.3631 1162TIP3 H220531 0.376 0.450 7.299 -1.9891 -0.7012 -1.4413 1163TIP3 OH220532 1.037 5.913 0.318 0.3079 -0.5969 0.0192 1163TIP3 H120533 1.024 5.818 0.323 0.9170 -0.7967 -1.5755 1163TIP3 H220534 1.041 5.942 0.409 0.6100 -2.1709 0.5302 1164TIP3 OH220535 0.122 0.976 5.955 0.0085 0.0087 0.0501 1164TIP3 H120536 0.094 0.907 5.896 -0.5195 0.9596 -0.8386 1164TIP3 H220537 0.113 1.057 5.904 -0.0249 0.8083 1.2760 1165TIP3 OH220538 0.742 2.245 6.636 -0.1776 0.3339 -0.2331 1165TIP3 H120539 0.700 2.166 6.670 -0.2844 1.0176 1.3300 1165TIP3 H220540 0.669 2.299 6.604 0.0278 -1.0505 -3.4445 1166TIP3 OH220541 3.121 2.713 5.909 -0.5620 0.2719 -0.2955 1166TIP3 H120542 3.081 2.654 5.845 -0.2080 0.6787 -0.9016 1166TIP3 H220543 3.175 2.772 5.857 1.4615 -0.7358 0.5374 1167TIP3 OH220544 1.696 0.581 6.050 -0.0059 0.1114 -0.3933 1167TIP3 H120545 1.745 0.523 5.992 -0.0510 -0.2389 -0.0885 1167TIP3 H220546 1.762 0.626 6.102 0.0878 1.1869 -1.4059 1168TIP3 OH220547 4.727 3.937 1.524 0.1882 -0.2388 0.1568 1168TIP3 H120548 4.714 4.000 1.595 -0.2531 0.9762 -0.9693 1168TIP3 H220549 4.680 3.974 1.450 0.5202 -1.5558 -0.7448 1169TIP3 OH220550 0.950 2.705 7.382 0.3865 0.4514 0.3102 1169TIP3 H120551 0.870 2.670 7.344 0.3464 0.3909 0.4482 1169TIP3 H220552 0.921 2.746 7.463 0.6489 -0.5890 0.9583 1170TIP3 OH220553 2.944 6.454 6.445 0.2073 -0.0086 -0.1113 1170TIP3 H120554 2.908 6.369 6.418 -2.8053 0.5133 1.7590 1170TIP3 H220555 3.035 6.436 6.467 -0.6589 -3.1132 1.4941 1171TIP3 OH220556 6.052 3.458 1.996 -0.2846 0.5217 0.8191 1171TIP3 H120557 6.101 3.389 2.041 -1.2163 -1.5062 -1.0497 1171TIP3 H220558 6.042 3.527 2.061 2.6250 -0.1246 2.1144 1172TIP3 OH220559 0.015 6.097 6.929 0.5295 0.3988 -0.7946 1172TIP3 H120560 6.426 6.151 6.938 0.8969 1.0282 -1.3003 1172TIP3 H220561 0.078 6.134 6.991 -0.0391 -1.0281 0.7167 1173TIP3 OH220562 2.461 1.390 7.392 -0.0726 0.0277 0.1815 1173TIP3 H120563 2.510 1.309 7.373 -1.3108 -0.5738 -0.5702 1173TIP3 H220564 2.483 1.449 7.320 -0.5840 -0.3125 -0.2610 1174TIP3 OH220565 0.722 5.584 0.946 0.5748 -0.4254 -0.1087 1174TIP3 H120566 0.686 5.496 0.936 1.2576 -0.9084 1.3997 1174TIP3 H220567 0.808 5.570 0.985 -0.0788 0.9486 2.0391 1175TIP3 OH220568 6.063 6.386 6.594 -0.1373 0.0387 -0.4623 1175TIP3 H120569 5.985 6.394 6.649 0.6291 0.6794 0.5698 1175TIP3 H220570 6.132 6.361 6.655 0.8173 1.1285 -1.0595 1176TIP3 OH220571 2.691 1.104 1.231 0.2482 0.6727 0.1944 1176TIP3 H120572 2.739 1.186 1.229 -1.2860 1.6190 0.2591 1176TIP3 H220573 2.644 1.105 1.315 0.9813 -0.7654 0.6699 1177TIP3 OH220574 2.250 4.424 1.465 0.3770 0.3293 -0.0184 1177TIP3 H120575 2.227 4.335 1.491 -0.6073 0.6907 0.4249 1177TIP3 H220576 2.315 4.452 1.530 -0.7618 0.6044 1.0485 1178TIP3 OH220577 1.360 0.745 6.725 -0.6496 0.2456 0.5757 1178TIP3 H120578 1.441 0.693 6.721 -1.4678 -1.0100 -2.3294 1178TIP3 H220579 1.333 0.740 6.816 1.7334 -0.5648 1.3174 1179TIP3 OH220580 0.859 0.512 0.526 0.3372 -0.5676 0.2245 1179TIP3 H120581 0.926 0.495 0.592 0.9286 0.7126 0.0007 1179TIP3 H220582 0.780 0.531 0.577 0.8857 0.8060 0.6171 1180TIP3 OH220583 3.830 1.872 0.235 -0.1751 0.4165 0.2374 1180TIP3 H120584 3.770 1.872 0.160 0.1492 1.0083 -0.0307 1180TIP3 H220585 3.897 1.808 0.212 0.0258 0.7314 -0.0687 1181TIP3 OH220586 4.968 2.197 6.588 0.1647 -0.0715 0.0289 1181TIP3 H120587 5.023 2.172 6.513 1.2233 1.3726 0.2686 1181TIP3 H220588 4.903 2.128 6.594 0.2512 -0.3995 -2.0238 1182TIP3 OH220589 2.339 4.075 6.820 -0.1178 0.0448 -0.2592 1182TIP3 H120590 2.302 4.005 6.874 0.1174 -1.2084 -1.6380 1182TIP3 H220591 2.391 4.029 6.754 0.8928 1.5904 -0.5950 1183TIP3 OH220592 5.913 4.588 5.816 -0.5121 -0.6396 -0.0364 1183TIP3 H120593 5.885 4.566 5.727 -0.8334 1.7208 -0.5780 1183TIP3 H220594 6.008 4.599 5.810 -0.5593 -0.2876 -0.1265 1184TIP3 OH220595 1.813 4.247 6.452 0.3098 -0.1865 0.1653 1184TIP3 H120596 1.743 4.182 6.457 0.2215 -0.3086 -1.7277 1184TIP3 H220597 1.766 4.331 6.448 0.1041 -0.3254 -2.3547 1185TIP3 OH220598 1.972 1.144 0.358 -0.0566 -0.3075 -0.1056 1185TIP3 H120599 2.066 1.164 0.357 0.1876 -1.4342 -1.0860 1185TIP3 H220600 1.937 1.199 0.428 1.6794 -1.3295 1.6865 1186TIP3 OH220601 1.396 1.343 1.466 -0.0009 0.3683 -1.0432 1186TIP3 H120602 1.461 1.297 1.519 0.0254 1.5414 -0.0220 1186TIP3 H220603 1.446 1.377 1.391 0.6065 1.3318 -0.2240 1187TIP3 OH220604 0.128 5.426 6.368 0.6324 -0.7207 0.3743 1187TIP3 H120605 0.050 5.442 6.315 1.1797 -1.3209 -0.6356 1187TIP3 H220606 0.201 5.447 6.310 1.2425 -1.0525 1.0122 1188TIP3 OH220607 0.281 3.886 6.833 -0.4203 0.1295 0.0227 1188TIP3 H120608 0.371 3.893 6.867 -0.4926 1.7111 -0.0084 1188TIP3 H220609 0.226 3.882 6.912 -0.2920 -2.3955 0.0636 1189TIP3 OH220610 0.431 6.233 7.386 0.5047 -0.0833 0.8606 1189TIP3 H120611 0.373 6.178 7.439 -0.6950 0.5710 0.2758 1189TIP3 H220612 0.424 6.196 7.298 0.3099 0.5118 0.6229 1190TIP3 OH220613 1.931 4.055 7.159 -0.0173 0.6507 -0.0277 1190TIP3 H120614 1.909 4.121 7.093 2.0321 0.1593 -1.2809 1190TIP3 H220615 2.016 4.083 7.193 0.5770 -0.9588 -0.1075 1191TIP3 OH220616 3.265 3.484 2.083 0.4498 0.5934 0.1038 1191TIP3 H120617 3.355 3.457 2.067 0.0525 0.2376 -1.7164 1191TIP3 H220618 3.223 3.407 2.122 0.6114 0.3386 -0.2249 1192TIP3 OH220619 0.174 2.640 0.283 0.0347 0.4297 -0.1758 1192TIP3 H120620 0.130 2.725 0.276 -0.0354 0.4744 0.6167 1192TIP3 H220621 0.267 2.661 0.287 0.0162 0.4729 0.0418 1193TIP3 OH220622 2.398 3.067 6.406 0.0554 0.0493 -0.4029 1193TIP3 H120623 2.338 3.100 6.340 -1.0002 0.1075 0.5499 1193TIP3 H220624 2.473 3.126 6.402 -0.9083 1.3430 -0.1287 1194TIP3 OH220625 0.827 5.067 7.093 -0.9723 -0.0713 0.3807 1194TIP3 H120626 0.748 5.118 7.110 -0.8278 0.3107 -0.1037 1194TIP3 H220627 0.840 5.073 6.999 0.7289 1.4627 0.6815 1195TIP3 OH220628 3.013 2.219 1.703 -0.1801 0.1281 -0.0416 1195TIP3 H120629 2.956 2.265 1.764 0.1445 -1.2025 1.3179 1195TIP3 H220630 3.091 2.197 1.754 0.8210 0.3800 -1.3848 1196TIP3 OH220631 5.370 1.603 7.262 -0.4721 0.1253 0.5361 1196TIP3 H120632 5.422 1.683 7.256 0.2295 -0.0921 3.0165 1196TIP3 H220633 5.396 1.552 7.185 1.4539 0.9013 0.6141 1197TIP3 OH220634 3.407 4.596 7.352 0.2077 0.7469 -0.3602 1197TIP3 H120635 3.461 4.650 7.410 0.0384 0.8595 -0.3042 1197TIP3 H220636 3.460 4.518 7.335 0.3033 0.7627 -0.1407 1198TIP3 OH220637 1.179 1.195 1.188 0.0446 0.0325 0.0128 1198TIP3 H120638 1.199 1.142 1.265 -0.0561 -0.6575 -0.4242 1198TIP3 H220639 1.226 1.277 1.202 0.9831 -0.5313 0.2627 1199TIP3 OH220640 4.579 4.138 1.312 0.4478 0.2472 0.1750 1199TIP3 H120641 4.602 4.231 1.311 0.4871 0.2514 -1.0788 1199TIP3 H220642 4.500 4.133 1.365 -0.8055 1.3569 -1.4678 1200TIP3 OH220643 1.459 1.742 5.197 0.2241 0.3197 -0.4446 1200TIP3 H120644 1.524 1.674 5.214 1.1791 1.0723 -1.0033 1200TIP3 H220645 1.408 1.709 5.123 -0.7088 -0.7105 0.6025 1201TIP3 OH220646 4.235 5.137 1.818 0.3960 -0.0771 -0.8426 1201TIP3 H120647 4.329 5.138 1.804 0.8157 -1.0527 1.3697 1201TIP3 H220648 4.212 5.044 1.819 -0.2952 0.0890 0.1416 1202TIP3 OH220649 0.592 6.068 5.832 0.5157 0.2021 -0.5047 1202TIP3 H120650 0.625 6.010 5.900 -0.6017 -0.9750 -0.9102 1202TIP3 H220651 0.529 6.124 5.877 -0.8423 -1.1274 -0.6653 1203TIP3 OH220652 5.730 5.013 7.416 0.5046 -0.1317 -0.1594 1203TIP3 H120653 5.775 5.044 7.495 -1.9589 -0.6841 1.5733 1203TIP3 H220654 5.662 5.079 7.400 0.6694 -0.2812 -1.5758 1204TIP3 OH220655 1.457 6.325 5.837 -0.4818 -0.0384 0.4976 1204TIP3 H120656 1.427 6.298 5.924 0.3409 -0.3935 0.6876 1204TIP3 H220657 1.396 6.283 5.777 -1.0962 0.2603 0.9078 1205TIP3 OH220658 5.702 1.433 0.760 0.1087 -0.6674 0.1970 1205TIP3 H120659 5.705 1.340 0.738 0.5191 -0.1709 -2.1457 1205TIP3 H220660 5.761 1.442 0.835 -1.0067 -2.4713 1.3568 1206TIP3 OH220661 5.029 0.832 0.415 0.1813 -0.0802 -0.1824 1206TIP3 H120662 5.096 0.794 0.472 1.8282 -0.7951 -2.4649 1206TIP3 H220663 5.017 0.921 0.449 1.1053 -0.4658 1.2477 1207TIP3 OH220664 6.429 4.479 1.635 -0.5715 -0.0091 0.0792 1207TIP3 H120665 6.383 4.544 1.582 0.1216 0.1249 -0.3724 1207TIP3 H220666 6.372 4.465 1.711 -0.1007 2.2352 0.9514 1208TIP3 OH220667 6.439 4.897 5.504 -0.0220 0.1160 0.3211 1208TIP3 H120668 6.416 4.903 5.411 0.6330 0.1734 0.1586 1208TIP3 H220669 6.365 4.937 5.549 0.6476 2.1932 -0.3021 1209TIP3 OH220670 3.905 3.662 0.704 -0.3650 0.3025 -0.4172 1209TIP3 H120671 3.934 3.576 0.675 0.5889 0.3544 0.3354 1209TIP3 H220672 3.827 3.644 0.757 -1.0589 0.0549 -1.4851 1210TIP3 OH220673 1.916 2.133 1.804 -0.4311 -0.2237 0.2141 1210TIP3 H120674 1.992 2.089 1.844 -1.1846 -1.2727 0.5453 1210TIP3 H220675 1.954 2.194 1.742 0.7314 0.3238 1.4131 1211TIP3 OH220676 4.948 5.552 1.243 0.0323 0.1338 -0.5973 1211TIP3 H120677 4.976 5.593 1.325 -0.8477 1.0203 -0.7160 1211TIP3 H220678 4.907 5.470 1.269 1.3568 -0.4755 -0.3134 1212TIP3 OH220679 4.423 2.520 5.808 0.2143 -0.5229 0.1089 1212TIP3 H120680 4.340 2.504 5.853 0.6921 -3.3412 0.1814 1212TIP3 H220681 4.486 2.536 5.879 -0.2520 2.0120 0.0397 1213TIP3 OH220682 4.739 1.319 6.918 0.2965 -0.7968 -0.4413 1213TIP3 H120683 4.756 1.227 6.940 3.3553 -0.4156 -0.7724 1213TIP3 H220684 4.825 1.355 6.898 -1.1059 1.5087 -2.9746 1214TIP3 OH220685 3.051 1.951 6.427 -0.3872 0.1716 0.0152 1214TIP3 H120686 3.084 1.862 6.413 -0.2756 0.0635 0.8673 1214TIP3 H220687 2.963 1.938 6.462 -1.4056 0.4584 -2.3120 1215TIP3 OH220688 6.052 2.620 6.037 -0.5730 0.7010 -0.4916 1215TIP3 H120689 6.068 2.539 5.990 1.9520 0.5859 0.4033 1215TIP3 H220690 5.964 2.610 6.074 -1.0751 -0.7585 -1.9804 1216TIP3 OH220691 0.380 3.241 0.194 -0.3776 -0.7946 -0.0928 1216TIP3 H120692 0.319 3.315 0.195 0.5460 0.0020 1.0695 1216TIP3 H220693 0.380 3.209 0.284 1.4714 -0.2621 0.1409 1217TIP3 OH220694 0.047 2.678 7.309 0.4012 0.0554 0.0129 1217TIP3 H120695 0.090 2.763 7.307 0.7832 -0.0551 1.8080 1217TIP3 H220696 0.047 2.649 7.218 0.9380 1.6238 -0.5206 1218TIP3 OH220697 5.360 0.804 0.903 0.2122 0.2029 0.2880 1218TIP3 H120698 5.339 0.757 0.984 1.1248 0.8559 0.9206 1218TIP3 H220699 5.421 0.873 0.930 0.7021 0.3005 -0.9849 1219TIP3 OH220700 0.154 4.786 6.776 0.6221 0.6617 -0.0637 1219TIP3 H120701 0.108 4.739 6.707 0.5584 0.4291 0.1376 1219TIP3 H220702 0.232 4.733 6.794 0.2997 0.3745 0.5051 1220TIP3 OH220703 3.037 4.271 0.826 -0.2712 -0.2543 -0.3353 1220TIP3 H120704 3.029 4.353 0.875 0.7647 -0.6860 0.5917 1220TIP3 H220705 2.960 4.270 0.769 -0.4783 1.1949 -0.1220 1221TIP3 OH220706 0.764 5.674 6.747 0.7251 0.2880 0.1020 1221TIP3 H120707 0.821 5.612 6.702 -0.5761 -0.7215 -0.2032 1221TIP3 H220708 0.683 5.673 6.697 0.6106 2.1178 0.1995 1222TIP3 OH220709 3.208 2.725 0.472 0.1267 0.0303 -0.2830 1222TIP3 H120710 3.114 2.742 0.469 -0.6903 -3.7064 -0.5730 1222TIP3 H220711 3.229 2.723 0.565 -0.2499 0.1025 -0.1944 1223TIP3 OH220712 1.910 3.111 0.323 0.8871 0.1052 -0.1786 1223TIP3 H120713 1.982 3.165 0.356 -2.2738 3.5958 1.8161 1223TIP3 H220714 1.868 3.076 0.402 0.5345 -2.2401 -1.3014 1224TIP3 OH220715 1.392 2.322 1.696 -0.2689 0.3539 -0.3348 1224TIP3 H120716 1.384 2.373 1.777 -2.6620 -0.5088 0.0398 1224TIP3 H220717 1.402 2.232 1.725 2.4015 0.3424 -1.0245 1225TIP3 OH220718 6.058 2.392 1.955 0.1432 0.1172 0.3131 1225TIP3 H120719 5.969 2.356 1.943 0.5728 -1.1457 0.7138 1225TIP3 H220720 6.105 2.365 1.876 0.4722 -0.2240 0.6199 1226TIP3 OH220721 2.846 5.083 1.340 0.0271 -0.1658 -0.8612 1226TIP3 H120722 2.888 5.166 1.362 -1.6813 1.0196 -1.8577 1226TIP3 H220723 2.850 5.032 1.421 -0.3012 1.5275 0.2650 1227TIP3 OH220724 0.275 2.981 6.687 -0.1108 0.1098 -0.1935 1227TIP3 H120725 0.210 2.922 6.648 0.5348 -0.8111 0.1246 1227TIP3 H220726 0.296 2.942 6.771 1.4174 -0.0011 -0.6095 1228TIP3 OH220727 3.121 4.578 1.286 -0.5457 0.0699 -0.4938 1228TIP3 H120728 3.101 4.671 1.278 -0.3101 0.1076 -0.6244 1228TIP3 H220729 3.061 4.547 1.355 -0.0238 0.5024 0.1694 1229TIP3 OH220730 0.987 4.362 6.167 0.3302 -0.0484 0.0810 1229TIP3 H120731 1.049 4.422 6.125 -0.3077 -0.2637 -1.2123 1229TIP3 H220732 0.938 4.323 6.095 -0.1437 -1.1832 0.9743 1230TIP3 OH220733 1.986 3.433 0.116 -0.4062 0.4646 -0.1930 1230TIP3 H120734 1.949 3.469 0.035 -3.2926 -0.1434 0.7078 1230TIP3 H220735 2.009 3.510 0.168 -3.3285 1.1245 0.3436 1231TIP3 OH220736 4.622 5.780 0.449 0.7352 0.2960 -0.0978 1231TIP3 H120737 4.614 5.837 0.525 1.2142 -1.6219 1.4605 1231TIP3 H220738 4.659 5.699 0.483 1.8948 -0.3131 -2.5462 1232TIP3 OH220739 5.285 1.214 6.888 -0.2451 0.3475 -0.5544 1232TIP3 H120740 5.304 1.291 6.834 -3.5497 3.1614 1.8507 1232TIP3 H220741 5.239 1.154 6.829 0.1822 1.3134 -1.9149 1233TIP3 OH220742 5.169 0.340 1.376 0.1657 0.1429 0.5663 1233TIP3 H120743 5.155 0.249 1.402 0.6714 0.1302 0.8119 1233TIP3 H220744 5.224 0.334 1.298 0.7425 0.2459 0.9538 1234TIP3 OH220745 0.098 5.088 7.462 -0.4221 -0.2596 0.2038 1234TIP3 H120746 0.131 5.138 0.012 -1.8018 -0.3181 0.8872 1234TIP3 H220747 0.166 5.097 7.395 -0.3859 2.1339 0.4702 1235TIP3 OH220748 3.256 3.471 7.062 0.2751 -0.1918 0.1490 1235TIP3 H120749 3.178 3.417 7.077 0.6968 -1.0327 -0.5740 1235TIP3 H220750 3.321 3.410 7.027 0.7979 0.7811 -0.6232 1236TIP3 OH220751 0.084 4.131 6.182 0.1456 0.1796 0.4769 1236TIP3 H120752 0.102 4.069 6.253 -1.8970 -0.2241 0.7157 1236TIP3 H220753 0.141 4.103 6.110 -0.6657 -1.9872 0.6007 1237TIP3 OH220754 1.760 4.028 1.795 -0.2599 0.6733 0.0938 1237TIP3 H120755 1.846 4.003 1.761 -0.1814 0.9671 0.0707 1237TIP3 H220756 1.705 3.951 1.781 0.6798 -0.5499 2.6412 1238TIP3 OH220757 0.194 3.864 5.509 -0.1240 0.2801 -0.0058 1238TIP3 H120758 0.221 3.772 5.511 -1.2947 -0.0757 -0.1949 1238TIP3 H220759 0.158 3.880 5.596 -0.8686 0.2630 -0.3082 1239TIP3 OH220760 4.060 5.396 1.588 -0.0721 -0.4249 0.8236 1239TIP3 H120761 3.973 5.436 1.590 -0.3907 -1.0989 0.6565 1239TIP3 H220762 4.085 5.388 1.680 -0.2568 -0.3756 0.8784 1240TIP3 OH220763 2.163 0.775 1.535 0.1609 -0.1432 0.0830 1240TIP3 H120764 2.199 0.828 1.463 -1.0421 1.0068 0.2927 1240TIP3 H220765 2.195 0.819 1.614 -0.3391 -0.0857 0.2560 1241TIP3 OH220766 3.668 4.073 0.614 0.2493 -0.0870 0.3970 1241TIP3 H120767 3.590 4.018 0.620 -0.2251 0.6186 0.8000 1241TIP3 H220768 3.693 4.068 0.522 0.1780 -0.9200 0.4108 1242TIP3 OH220769 4.621 4.713 6.819 -0.2857 0.7296 0.1312 1242TIP3 H120770 4.561 4.783 6.844 -0.8189 0.3129 0.0135 1242TIP3 H220771 4.592 4.637 6.869 -2.8083 -0.7916 -3.3024 1243TIP3 OH220772 5.406 5.514 0.952 -0.0450 0.1770 -1.0265 1243TIP3 H120773 5.315 5.527 0.980 0.6426 0.8399 1.0136 1243TIP3 H220774 5.424 5.588 0.895 -0.5420 0.4570 -0.8293 1244TIP3 OH220775 5.164 4.015 7.179 0.1742 -0.1791 0.4365 1244TIP3 H120776 5.249 4.052 7.155 -0.9602 1.5904 -1.2050 1244TIP3 H220777 5.154 4.035 7.272 1.4470 -0.2221 0.5946 1245TIP3 OH220778 2.538 1.067 7.056 -0.2565 -0.5084 -0.0431 1245TIP3 H120779 2.527 0.978 7.090 -0.4045 -0.8594 -0.9798 1245TIP3 H220780 2.461 1.115 7.088 -0.0779 -0.6565 0.6256 1246TIP3 OH220781 4.482 5.856 0.717 0.2616 -0.6015 -0.0756 1246TIP3 H120782 4.496 5.885 0.807 1.1294 -0.6328 -0.1945 1246TIP3 H220783 4.391 5.879 0.698 0.6161 1.1827 0.1609 1247TIP3 OH220784 5.202 0.971 0.697 -0.4188 -0.3204 -0.0925 1247TIP3 H120785 5.167 0.911 0.763 -0.8835 0.0267 -0.0240 1247TIP3 H220786 5.168 1.057 0.722 1.6888 0.3157 0.8914 1248TIP3 OH220787 4.572 0.712 6.769 0.3306 -0.1172 0.0033 1248TIP3 H120788 4.581 0.757 6.853 -0.5678 0.7209 -0.3337 1248TIP3 H220789 4.583 0.780 6.703 1.0938 -0.7797 -0.5832 1249TIP3 OH220790 0.622 6.384 1.164 0.0680 0.3532 0.7202 1249TIP3 H120791 0.559 6.396 1.235 -0.2380 -1.4955 0.8092 1249TIP3 H220792 0.620 6.290 1.146 1.2763 0.5659 -0.6991 1250TIP3 OH220793 3.972 2.705 7.288 -0.1144 -0.2606 0.2470 1250TIP3 H120794 3.934 2.699 7.375 0.8154 1.7565 0.8479 1250TIP3 H220795 4.065 2.723 7.304 -0.0920 1.0214 -1.1282 1251TIP3 OH220796 3.091 0.044 7.278 -0.4685 0.2210 0.5437 1251TIP3 H120797 3.093 0.104 7.352 -1.4883 -0.1439 0.8982 1251TIP3 H220798 3.026 0.082 7.218 -1.2332 -0.5647 0.8407 1252TIP3 OH220799 0.601 6.460 2.098 -0.3473 0.4534 0.3302 1252TIP3 H120800 0.526 6.401 2.098 0.1045 -0.1681 -1.0198 1252TIP3 H220801 0.675 6.404 2.074 0.0364 1.6189 -1.3515 1253TIP3 OH220802 4.658 5.171 0.337 0.0102 0.1531 -0.1736 1253TIP3 H120803 4.615 5.185 0.253 1.2567 -1.1816 -1.0837 1253TIP3 H220804 4.610 5.227 0.398 -0.5037 1.6723 -1.8822 1254TIP3 OH220805 2.528 3.436 0.445 0.1499 -0.4795 -0.8554 1254TIP3 H120806 2.579 3.516 0.457 -0.1697 -0.2750 -0.8457 1254TIP3 H220807 2.492 3.443 0.356 0.2893 -0.7103 -0.9321 1255TIP3 OH220808 2.465 4.714 7.155 -0.1382 0.3883 -0.2189 1255TIP3 H120809 2.505 4.801 7.161 0.0396 0.2538 0.6623 1255TIP3 H220810 2.466 4.694 7.061 0.7968 0.8855 -0.3292 1256TIP3 OH220811 5.895 1.462 6.489 0.1039 -0.3113 -0.4107 1256TIP3 H120812 5.984 1.437 6.513 0.4528 0.4077 -0.9332 1256TIP3 H220813 5.868 1.396 6.425 -0.0984 -1.0758 0.4397 1257TIP3 OH220814 3.722 6.460 1.690 -0.1414 -0.5638 -0.1394 1257TIP3 H120815 3.725 6.365 1.689 -0.0205 -0.5574 -0.4813 1257TIP3 H220816 3.638 6.483 1.650 0.5700 -0.4982 -1.6598 1258TIP3 OH220817 5.120 2.392 6.767 0.0587 0.9991 -0.1801 1258TIP3 H120818 5.042 2.435 6.802 -0.8724 0.4299 -1.4522 1258TIP3 H220819 5.086 2.332 6.701 1.6790 1.8960 -1.9261 1259TIP3 OH220820 5.464 2.468 1.342 1.3703 0.3634 -0.8244 1259TIP3 H120821 5.517 2.541 1.374 0.2519 0.4915 0.8160 1259TIP3 H220822 5.513 2.389 1.366 1.4966 0.5129 -0.5992 1260TIP3 OH220823 4.262 4.663 1.560 0.0101 -0.2084 -0.1531 1260TIP3 H120824 4.305 4.663 1.646 -0.0745 -1.7523 -0.0729 1260TIP3 H220825 4.233 4.572 1.548 -0.3202 0.0664 -1.6553 1261TIP3 OH220826 0.125 1.529 7.381 0.1130 0.2324 0.3652 1261TIP3 H120827 0.141 1.476 7.459 -0.3933 0.4734 0.6370 1261TIP3 H220828 0.105 1.616 7.415 -2.6976 -0.2147 0.1268 1262TIP3 OH220829 3.760 0.983 0.705 0.1289 0.1651 -0.2444 1262TIP3 H120830 3.764 1.075 0.678 0.3386 0.3276 0.3233 1262TIP3 H220831 3.838 0.943 0.667 -0.2636 0.0807 -0.9823 1263TIP3 OH220832 4.265 2.140 0.412 -0.9056 -0.4843 -0.1997 1263TIP3 H120833 4.214 2.215 0.381 1.4395 1.1580 -0.2662 1263TIP3 H220834 4.308 2.106 0.334 -0.8885 -1.0576 0.0561 1264TIP3 OH220835 0.019 5.735 6.218 0.1975 -0.3478 0.4335 1264TIP3 H120836 6.445 5.803 6.195 2.5858 1.7461 -0.4439 1264TIP3 H220837 6.455 5.657 6.232 -2.7727 1.7194 1.9130 1265TIP3 OH220838 2.321 3.020 7.001 0.7823 -0.0291 0.1872 1265TIP3 H120839 2.238 2.993 6.962 -0.4337 -0.0919 2.6438 1265TIP3 H220840 2.360 2.939 7.034 0.6463 0.2695 1.1175 1266TIP3 OH220841 3.635 5.156 6.775 -0.4470 0.1338 0.2190 1266TIP3 H120842 3.541 5.171 6.785 -0.4030 -0.4811 1.8688 1266TIP3 H220843 3.641 5.073 6.728 -0.7589 -0.5590 1.3700 1267TIP3 OH220844 3.443 4.226 0.830 -0.3702 0.1183 0.4330 1267TIP3 H120845 3.365 4.198 0.879 0.2169 -0.5179 1.0248 1267TIP3 H220846 3.420 4.211 0.738 0.0027 -2.6443 0.7120 1268TIP3 OH220847 6.451 4.542 7.160 0.2150 -0.3110 -0.0460 1268TIP3 H120848 6.443 4.556 7.066 -1.2496 -0.1772 0.0821 1268TIP3 H220849 6.438 4.448 7.172 1.5756 -0.5280 -0.0655 1269TIP3 OH220850 0.639 5.184 1.429 0.5397 0.2087 0.3392 1269TIP3 H120851 0.554 5.228 1.422 1.0603 1.8738 3.0507 1269TIP3 H220852 0.703 5.253 1.415 1.4715 -0.7560 -0.2970 1270TIP3 OH220853 4.569 2.896 0.510 0.9898 0.7058 0.0570 1270TIP3 H120854 4.653 2.932 0.482 1.4213 -0.0567 0.3422 1270TIP3 H220855 4.562 2.919 0.602 0.5908 1.2913 -0.1068 1271TIP3 OH220856 3.488 3.641 5.189 0.7347 0.1153 0.1762 1271TIP3 H120857 3.563 3.670 5.242 0.0806 -0.2539 1.3518 1271TIP3 H220858 3.448 3.571 5.241 1.1890 -1.6575 -1.7212 1272TIP3 OH220859 1.945 2.121 0.836 -0.4240 0.7440 -0.6445 1272TIP3 H120860 1.925 2.068 0.913 2.0389 -2.3932 -1.9685 1272TIP3 H220861 2.029 2.162 0.857 0.2299 -0.0788 -1.5785 1273TIP3 OH220862 6.029 3.659 2.460 0.0186 0.4701 0.5502 1273TIP3 H120863 5.941 3.691 2.480 -0.2577 -0.7889 1.4668 1273TIP3 H220864 6.070 3.645 2.545 1.7008 2.5157 0.1410 1274TIP3 OH220865 6.027 0.024 1.405 0.4469 0.4033 0.4593 1274TIP3 H120866 6.103 0.053 1.456 -0.4299 -0.0302 2.0751 1274TIP3 H220867 5.951 0.057 1.453 -0.4467 -0.9333 0.0344 1275TIP3 OH220868 6.045 3.959 0.447 -0.1894 -0.4234 -0.2536 1275TIP3 H120869 6.115 3.912 0.400 0.1783 -0.1113 -0.0197 1275TIP3 H220870 5.964 3.922 0.412 0.0979 -1.2653 -0.0383 1276TIP3 OH220871 2.107 4.980 1.335 0.5376 -0.0051 0.0020 1276TIP3 H120872 2.176 4.972 1.269 0.6738 1.8950 -0.1529 1276TIP3 H220873 2.138 4.928 1.408 1.8557 0.3079 -0.3093 1277TIP3 OH220874 0.160 1.068 1.630 -0.2377 0.2353 0.6042 1277TIP3 H120875 0.120 0.996 1.678 0.9426 0.1761 1.5510 1277TIP3 H220876 0.216 1.112 1.694 -0.4567 1.6195 -0.1205 1278TIP3 OH220877 3.426 1.847 0.792 0.0076 -0.1837 -0.2484 1278TIP3 H120878 3.443 1.884 0.878 -0.3155 -1.3888 0.3626 1278TIP3 H220879 3.506 1.800 0.769 0.0016 -0.0788 -0.4912 1279TIP3 OH220880 4.624 1.767 6.494 -0.2879 0.4834 0.6986 1279TIP3 H120881 4.589 1.699 6.437 -0.0057 1.1468 -0.3035 1279TIP3 H220882 4.700 1.727 6.535 0.9099 0.6722 -1.1831 1280TIP3 OH220883 1.047 2.965 1.320 0.3733 0.2919 0.0931 1280TIP3 H120884 1.059 2.926 1.406 0.4728 0.8004 0.3141 1280TIP3 H220885 1.016 2.893 1.265 2.8891 -0.7254 -0.1278 1281TIP3 OH220886 2.655 2.263 0.046 -0.4215 0.0518 0.8076 1281TIP3 H120887 2.674 2.334 7.511 -0.7757 -0.6967 -0.2286 1281TIP3 H220888 2.708 2.281 0.123 1.4306 0.1165 -0.4169 1282TIP3 OH220889 3.104 0.732 1.127 -0.3259 -1.1424 0.2033 1282TIP3 H120890 3.061 0.735 1.041 -0.5193 2.1278 0.2806 1282TIP3 H220891 3.131 0.641 1.137 -3.1673 -2.3681 -1.8690 1283TIP3 OH220892 5.606 0.382 7.432 0.1118 0.3487 0.0367 1283TIP3 H120893 5.522 0.375 7.476 0.2293 -1.2293 0.0445 1283TIP3 H220894 5.669 0.402 7.502 -0.2299 1.5777 0.0230 1284TIP3 OH220895 0.371 4.910 7.038 -0.5688 0.5887 -0.2734 1284TIP3 H120896 0.457 4.880 7.067 -0.1041 -0.3619 -2.4077 1284TIP3 H220897 0.319 4.916 7.118 1.4854 1.3255 1.0966 1285TIP3 OH220898 5.112 2.755 7.490 0.7648 -0.5256 -0.1785 1285TIP3 H120899 5.197 2.712 7.493 1.8352 1.4804 1.1861 1285TIP3 H220900 5.110 2.801 7.406 0.9346 -0.7635 -0.3116 1286TIP3 OH220901 0.763 3.492 5.658 0.5768 -0.8318 -0.4919 1286TIP3 H120902 0.812 3.574 5.661 -1.8743 0.7189 0.4566 1286TIP3 H220903 0.747 3.476 5.565 -0.1979 0.6262 -0.6270 1287TIP3 OH220904 0.974 1.633 6.579 -0.1186 -0.0952 0.0455 1287TIP3 H120905 0.919 1.611 6.655 1.4836 0.6709 1.5119 1287TIP3 H220906 0.932 1.710 6.540 -1.2641 -0.8300 -0.1951 1288TIP3 OH220907 5.633 3.735 1.359 0.0734 -0.0115 0.1923 1288TIP3 H120908 5.559 3.681 1.386 0.6700 -0.5591 0.7662 1288TIP3 H220909 5.615 3.821 1.398 -0.1795 -0.1900 0.4786 1289TIP3 OH220910 5.778 5.214 6.174 -0.4125 0.3504 0.3401 1289TIP3 H120911 5.741 5.126 6.176 -0.7774 0.5147 2.2831 1289TIP3 H220912 5.725 5.261 6.109 -0.0920 -0.8838 -0.8550 1290TIP3 OH220913 0.455 5.045 7.289 0.1781 0.5429 -0.1141 1290TIP3 H120914 0.546 5.026 7.313 -0.4663 -3.2457 -0.0718 1290TIP3 H220915 0.404 4.980 7.337 -2.2437 0.4319 -2.6109 1291TIP3 OH220916 5.770 3.836 7.183 0.1011 0.7548 -0.1378 1291TIP3 H120917 5.771 3.896 7.108 0.4154 1.1728 0.1978 1291TIP3 H220918 5.681 3.803 7.186 0.0268 0.9126 -0.5575 1292TIP3 OH220919 0.548 2.479 7.506 0.3831 -0.0230 0.1318 1292TIP3 H120920 0.615 2.500 0.045 -0.3312 1.1957 0.5227 1292TIP3 H220921 0.466 2.507 0.022 -0.2344 -0.4479 -0.7769 1293TIP3 OH220922 4.027 2.972 0.424 0.0547 -0.1461 -0.5179 1293TIP3 H120923 4.077 3.005 0.349 -0.6601 -1.1547 -1.4736 1293TIP3 H220924 4.079 2.901 0.459 0.7735 0.8347 0.4749 1294TIP3 OH220925 5.114 4.332 0.630 0.1144 0.2197 -0.4924 1294TIP3 H120926 5.102 4.396 0.559 1.0420 1.0124 0.0405 1294TIP3 H220927 5.162 4.260 0.590 1.9469 1.3123 -0.3661 1295TIP3 OH220928 4.459 5.391 0.922 -0.2692 0.2381 0.4969 1295TIP3 H120929 4.439 5.417 1.012 -0.3658 -0.3864 0.6614 1295TIP3 H220930 4.374 5.379 0.881 -0.2561 -1.5240 0.9338 1296TIP3 OH220931 5.863 3.973 6.293 1.0820 -0.2277 -0.2610 1296TIP3 H120932 5.900 3.975 6.205 1.3999 -1.3566 -0.1660 1296TIP3 H220933 5.939 3.973 6.351 0.8689 0.9597 0.0339 1297TIP3 OH220934 4.310 0.464 6.465 -0.5974 -0.4293 0.0451 1297TIP3 H120935 4.261 0.421 6.395 1.0132 -2.0646 -0.1312 1297TIP3 H220936 4.267 0.436 6.546 -1.2361 -0.1329 -0.1829 1298TIP3 OH220937 5.144 0.714 7.230 0.4942 -0.0115 -0.9775 1298TIP3 H120938 5.224 0.767 7.231 -0.7810 2.0769 0.9223 1298TIP3 H220939 5.170 0.630 7.268 1.0594 2.0737 3.9402 1299TIP3 OH220940 1.923 3.306 2.028 -0.0805 -0.6933 -0.1104 1299TIP3 H120941 1.834 3.277 2.046 0.0057 -1.0700 -0.2768 1299TIP3 H220942 1.976 3.269 2.099 0.2003 -1.8742 -0.8870 1300TIP3 OH220943 3.461 3.681 6.565 0.1981 0.1640 -0.1504 1300TIP3 H120944 3.379 3.703 6.610 0.7720 -0.1234 1.0724 1300TIP3 H220945 3.529 3.724 6.617 0.9520 -0.8350 -0.2744 1301TIP3 OH220946 0.769 2.637 6.168 -0.5350 -0.1970 0.8467 1301TIP3 H120947 0.721 2.558 6.140 0.0400 -0.7974 1.5254 1301TIP3 H220948 0.830 2.655 6.096 -1.0783 -0.0089 0.4222 1302TIP3 OH220949 5.403 0.397 0.910 0.0276 0.2745 -0.1025 1302TIP3 H120950 5.493 0.395 0.879 0.0477 -0.0069 -0.0258 1302TIP3 H220951 5.410 0.421 1.003 0.0224 0.2745 -0.1022 1303TIP3 OH220952 5.690 1.786 1.732 0.0619 0.1798 -0.2287 1303TIP3 H120953 5.708 1.869 1.776 -0.3624 0.3251 -0.3188 1303TIP3 H220954 5.594 1.779 1.733 0.0624 0.0220 -0.8233 1304TIP3 OH220955 4.877 4.019 1.794 -0.0153 0.0897 -0.1716 1304TIP3 H120956 4.909 4.075 1.865 0.5806 -0.2746 -0.1505 1304TIP3 H220957 4.839 4.080 1.731 0.4265 0.5047 -0.0443 1305TIP3 OH220958 2.161 1.022 7.505 -0.1302 -0.0509 0.2211 1305TIP3 H120959 2.100 1.032 7.432 0.1133 1.8478 0.2469 1305TIP3 H220960 2.107 0.984 0.050 -0.9491 0.3115 -0.1902 1306TIP3 OH220961 1.531 1.028 5.330 -0.0447 -0.4773 0.3468 1306TIP3 H120962 1.599 0.960 5.326 -0.2138 -0.6278 -0.0576 1306TIP3 H220963 1.568 1.095 5.387 1.2190 0.2859 -1.2850 1307TIP3 OH220964 1.990 2.814 0.175 -0.7569 -0.2278 0.1716 1307TIP3 H120965 2.002 2.876 0.247 -1.2129 -0.4135 0.4104 1307TIP3 H220966 1.926 2.856 0.118 -1.2393 -0.5793 0.4511 1308TIP3 OH220967 1.921 0.140 6.003 0.3326 0.2749 -0.0017 1308TIP3 H120968 1.830 0.143 5.974 0.0898 -2.1666 0.3377 1308TIP3 H220969 1.922 0.073 6.072 2.4821 -0.1422 -0.3742 1309TIP3 OH220970 3.911 0.537 0.769 -0.0213 0.5099 0.3395 1309TIP3 H120971 3.994 0.492 0.752 -0.1472 -0.5895 2.3715 1309TIP3 H220972 3.935 0.610 0.825 -0.3538 0.5539 0.4219 1310TIP3 OH220973 2.838 1.297 6.795 -0.0678 -0.3094 0.2233 1310TIP3 H120974 2.773 1.302 6.866 1.0388 0.9693 1.2114 1310TIP3 H220975 2.792 1.330 6.718 -1.0278 -0.8545 0.5503 1311TIP3 OH220976 4.270 1.200 0.561 -0.4256 -0.4090 -0.3242 1311TIP3 H120977 4.267 1.175 0.469 1.9380 -0.0443 -0.5645 1311TIP3 H220978 4.267 1.296 0.560 -5.3648 -0.3011 0.3679 1312TIP3 OH220979 5.970 4.580 1.808 0.6538 -0.0580 0.0027 1312TIP3 H120980 5.906 4.571 1.878 -0.3083 2.0808 -0.5094 1312TIP3 H220981 6.054 4.558 1.849 -0.3614 -3.5727 0.5266 1313TIP3 OH220982 3.182 5.615 5.448 -0.0640 0.4020 -0.4592 1313TIP3 H120983 3.135 5.692 5.480 0.1805 -0.0629 1.0848 1313TIP3 H220984 3.124 5.578 5.381 -1.9191 -0.0959 1.3089 1314TIP3 OH220985 2.190 4.223 7.242 -0.6583 0.3187 0.8036 1314TIP3 H120986 2.272 4.235 7.195 -0.8268 -2.8403 -0.5799 1314TIP3 H220987 2.134 4.294 7.210 0.0830 -0.1862 -1.9220 1315TIP3 OH220988 1.635 1.892 6.157 -0.0155 -0.2953 -0.0044 1315TIP3 H120989 1.659 1.973 6.202 1.3453 -0.1224 -1.0133 1315TIP3 H220990 1.706 1.875 6.096 -0.8852 -1.5858 -0.7179 1316TIP3 OH220991 1.389 4.638 6.958 -0.2509 0.1464 -0.3437 1316TIP3 H120992 1.343 4.714 6.992 0.0305 0.8998 -1.6038 1316TIP3 H220993 1.321 4.584 6.919 -0.6976 -1.1187 1.9906 1317TIP3 OH220994 2.889 2.815 6.024 0.2056 0.2947 -0.5511 1317TIP3 H120995 2.973 2.783 5.992 -0.4833 -0.7267 -1.4024 1317TIP3 H220996 2.824 2.761 5.980 -0.8389 -1.8947 3.2652 1318TIP3 OH220997 5.908 3.565 0.591 0.4226 -0.2996 0.4845 1318TIP3 H120998 5.969 3.629 0.627 2.6099 -1.4796 -0.9614 1318TIP3 H220999 5.834 3.566 0.652 1.6390 1.5527 2.0260 1319TIP3 OH221000 0.795 2.743 6.709 -0.4601 -0.2186 0.1606 1319TIP3 H121001 0.889 2.733 6.724 -0.5788 -1.3123 0.3166 1319TIP3 H221002 0.783 2.721 6.617 -0.6862 -1.2658 0.4164 1320TIP3 OH221003 2.926 4.969 6.304 -0.0428 -0.1506 0.2148 1320TIP3 H121004 2.947 4.889 6.256 -0.9971 -2.0518 2.7528 1320TIP3 H221005 2.978 4.963 6.384 -0.7765 1.3803 0.8431 1321TIP3 OH221006 2.835 5.162 0.118 0.1893 -0.2162 0.3575 1321TIP3 H121007 2.810 5.070 0.124 -0.7300 0.0993 2.2825 1321TIP3 H221008 2.757 5.210 0.145 0.7657 1.1186 -0.2455 1322TIP3 OH221009 0.614 2.927 0.172 -0.2055 -0.5787 -0.8826 1322TIP3 H121010 0.571 2.869 0.110 -0.7631 1.5400 -2.6153 1322TIP3 H221011 0.608 3.014 0.132 1.5182 0.5401 1.0551 1323TIP3 OH221012 2.023 2.535 2.049 0.1532 -0.2817 0.2765 1323TIP3 H121013 1.991 2.456 2.092 1.2744 0.4246 2.5452 1323TIP3 H221014 1.974 2.606 2.090 2.0790 0.5119 1.3598 1324TIP3 OH221015 3.201 0.952 7.287 -0.5090 -0.1530 -0.7857 1324TIP3 H121016 3.225 1.045 7.287 -2.2485 0.3728 1.1939 1324TIP3 H221017 3.166 0.937 7.200 -0.4986 1.1501 -1.0450 1325TIP3 OH221018 6.167 2.495 6.488 0.3045 0.2095 -0.2027 1325TIP3 H121019 6.081 2.498 6.444 0.4401 -0.6403 -0.5468 1325TIP3 H221020 6.158 2.425 6.552 -0.2155 2.0485 1.8901 1326TIP3 OH221021 5.891 5.398 0.007 0.2315 0.2333 -0.6937 1326TIP3 H121022 5.842 5.471 7.495 -1.8200 -1.4159 -1.4627 1326TIP3 H221023 5.936 5.359 7.457 0.6345 0.2170 -0.4434 1327TIP3 OH221024 3.999 2.632 1.328 -0.0944 0.0709 -0.0187 1327TIP3 H121025 3.953 2.667 1.252 -2.1658 -2.0664 0.1267 1327TIP3 H221026 3.939 2.648 1.401 0.0002 -1.5058 0.4407 1328TIP3 OH221027 5.873 3.054 5.696 0.1856 0.6296 0.0362 1328TIP3 H121028 5.881 2.971 5.648 -2.3112 0.0560 0.4828 1328TIP3 H221029 5.845 3.118 5.631 -0.6951 0.4348 0.2081 1329TIP3 OH221030 4.591 6.415 1.565 0.6635 -0.0972 -0.4503 1329TIP3 H121031 4.618 6.398 1.655 -0.0324 1.4585 0.0886 1329TIP3 H221032 4.548 0.011 1.569 2.6987 1.1473 -2.6878 1330TIP3 OH221033 3.186 4.333 7.433 0.2835 0.8639 0.2712 1330TIP3 H121034 3.180 4.428 7.428 0.6486 0.8380 -0.9895 1330TIP3 H221035 3.271 4.316 7.473 -0.6286 1.0613 2.4033 1331TIP3 OH221036 5.913 2.597 6.392 0.1646 -0.4374 -0.4977 1331TIP3 H121037 5.960 2.680 6.401 0.3054 -0.5310 -0.3837 1331TIP3 H221038 5.889 2.593 6.299 -0.5588 0.1238 -0.3470 1332TIP3 OH221039 2.799 3.003 0.374 0.1453 -0.2962 0.1774 1332TIP3 H121040 2.815 3.058 0.297 1.5921 -1.0716 -0.1149 1332TIP3 H221041 2.798 3.065 0.448 1.3679 0.1855 -0.1850 1333TIP3 OH221042 5.926 6.386 7.423 0.5929 0.4226 0.0459 1333TIP3 H121043 5.925 6.388 7.519 -1.9175 0.9006 0.0830 1333TIP3 H221044 5.903 6.296 7.401 0.8058 0.4060 -0.1113 1334TIP3 OH221045 1.273 3.391 1.443 -0.3030 -0.5138 0.0113 1334TIP3 H121046 1.342 3.417 1.381 -0.6133 -0.0776 -0.1568 1334TIP3 H221047 1.299 3.304 1.472 0.8032 0.0012 0.6358 1335TIP3 OH221048 1.056 5.751 1.792 0.6242 0.0031 -0.1400 1335TIP3 H121049 1.007 5.829 1.766 -0.8564 -1.0941 -0.8061 1335TIP3 H221050 1.146 5.782 1.802 -0.0061 1.8998 0.1664 1336TIP3 OH221051 4.956 4.030 6.370 0.3272 0.0140 0.2010 1336TIP3 H121052 5.014 3.956 6.350 -0.5214 -0.3442 -1.0470 1336TIP3 H221053 4.900 4.039 6.293 -0.7499 0.8620 1.0379 1337TIP3 OH221054 3.802 3.552 1.196 0.0371 0.4516 0.4114 1337TIP3 H121055 3.848 3.635 1.189 3.7204 -1.4334 -0.6316 1337TIP3 H221056 3.808 3.528 1.288 -0.2633 0.9144 0.5534 1338TIP3 OH221057 0.714 1.574 1.018 0.0798 0.3747 -0.2782 1338TIP3 H121058 0.672 1.488 1.014 2.0957 -0.6992 0.2322 1338TIP3 H221059 0.647 1.632 1.053 -1.2382 -1.0428 -0.3303 1339TIP3 OH221060 4.177 0.471 0.743 -0.0044 0.5071 -0.4834 1339TIP3 H121061 4.210 0.485 0.654 -0.4438 2.9148 -0.3274 1339TIP3 H221062 4.230 0.529 0.797 1.7560 -2.4898 1.2665 1340TIP3 OH221063 0.000 6.387 5.785 -0.1134 -0.4988 -0.0011 1340TIP3 H121064 0.089 6.388 5.749 -0.8300 -0.0202 -1.8356 1340TIP3 H221065 6.445 6.315 5.739 -1.6525 1.4155 -1.7003 1341TIP3 OH221066 5.917 1.969 1.110 0.0918 0.6943 -0.5568 1341TIP3 H121067 5.856 1.898 1.130 1.0288 0.0515 0.0888 1341TIP3 H221068 5.877 2.015 1.035 -0.2350 -0.8834 -1.3936 1342TIP3 OH221069 2.717 3.324 5.696 -0.2009 -0.2134 -0.7237 1342TIP3 H121070 2.622 3.319 5.704 -0.1782 1.3746 2.2193 1342TIP3 H221071 2.747 3.234 5.713 -1.1477 -0.6386 -1.2230 1343TIP3 OH221072 2.793 2.800 7.149 0.0528 0.2804 0.3594 1343TIP3 H121073 2.754 2.881 7.184 0.9245 0.7612 0.2422 1343TIP3 H221074 2.881 2.797 7.187 -0.0189 -0.6974 0.4748 1344TIP3 OH221075 1.813 2.337 1.983 0.0603 0.0425 0.2744 1344TIP3 H121076 1.893 2.323 2.033 0.4151 0.0473 -0.2770 1344TIP3 H221077 1.809 2.262 1.923 -0.0777 0.3016 -0.0429 1345TIP3 OH221078 2.025 2.294 1.136 -0.2255 -0.3893 0.1869 1345TIP3 H121079 2.055 2.300 1.045 -0.5271 -1.3300 0.0233 1345TIP3 H221080 2.103 2.318 1.188 0.0388 -0.1700 -0.3035 1346TIP3 OH221081 6.210 3.116 6.384 0.0089 0.0305 0.1352 1346TIP3 H121082 6.286 3.086 6.433 -1.8329 -3.6085 1.1140 1346TIP3 H221083 6.154 3.158 6.448 -0.9117 -1.7272 0.5379 1347TIP3 OH221084 6.150 3.065 0.971 -0.3539 0.4381 0.6148 1347TIP3 H121085 6.080 3.051 1.035 -1.5322 -0.2546 -0.7521 1347TIP3 H221086 6.231 3.046 1.019 -1.2851 -1.7845 1.4604 1348TIP3 OH221087 4.159 6.170 6.509 0.4721 0.4076 -0.0872 1348TIP3 H121088 4.251 6.171 6.535 0.1709 0.2453 1.0662 1348TIP3 H221089 4.115 6.125 6.581 -0.3689 -0.5036 -1.1505 1349TIP3 OH221090 1.367 6.184 6.879 0.2839 -0.3241 -0.0384 1349TIP3 H121091 1.415 6.190 6.797 -0.4342 0.9296 -0.3838 1349TIP3 H221092 1.330 6.271 6.893 0.9347 -0.3038 1.9583 1350TIP3 OH221093 2.708 2.699 5.010 0.2463 0.0360 0.0542 1350TIP3 H121094 2.797 2.734 5.020 -0.0324 1.1279 -0.9775 1350TIP3 H221095 2.718 2.604 5.014 1.3081 0.1695 1.0151 1351TIP3 OH221096 2.283 4.104 5.992 -0.2842 0.5250 0.4097 1351TIP3 H121097 2.225 4.110 5.916 -1.6103 0.5711 1.3781 1351TIP3 H221098 2.326 4.190 5.997 -0.2598 0.5517 -0.2262 1352TIP3 OH221099 5.247 4.689 0.680 0.1664 -0.3033 -0.7604 1352TIP3 H121100 5.181 4.731 0.624 0.4156 0.8906 -0.2017 1352TIP3 H221101 5.198 4.621 0.727 -0.2264 -0.7556 -1.7946 1353TIP3 OH221102 0.922 1.283 5.264 -0.3337 -0.6017 0.1073 1353TIP3 H121103 0.907 1.207 5.208 -0.6170 -0.0759 -0.5449 1353TIP3 H221104 0.846 1.340 5.250 -0.3802 -0.4270 0.9841 1354TIP3 OH221105 6.050 5.645 7.267 -0.0006 -0.2324 0.6891 1354TIP3 H121106 6.098 5.727 7.250 -0.0789 -0.0937 1.1243 1354TIP3 H221107 6.109 5.593 7.321 -0.2045 -0.2019 0.9423 1355TIP3 OH221108 5.370 3.431 1.011 0.2727 0.4124 -0.0472 1355TIP3 H121109 5.409 3.432 0.924 0.1652 1.4368 -0.0876 1355TIP3 H221110 5.425 3.489 1.063 -0.5635 1.0452 0.1621 1356TIP3 OH221111 4.338 5.000 7.370 0.1532 -0.2853 0.5130 1356TIP3 H121112 4.381 4.941 7.433 0.8727 -0.2352 0.0814 1356TIP3 H221113 4.396 5.000 7.294 0.2553 1.0942 0.5570 1357TIP3 OH221114 0.142 3.626 0.059 0.8467 0.2220 0.1376 1357TIP3 H121115 0.118 3.541 0.095 -0.9388 -0.3617 -2.1656 1357TIP3 H221116 0.160 3.681 0.136 -0.5233 -1.5049 1.7846 1358TIP3 OH221117 3.501 5.897 7.145 0.5204 0.2195 -0.0552 1358TIP3 H121118 3.540 5.835 7.207 1.8847 -0.0248 -1.0958 1358TIP3 H221119 3.544 5.981 7.164 -0.2569 0.5181 0.3990 1359TIP3 OH221120 5.569 3.618 7.219 0.6796 -0.3063 0.9002 1359TIP3 H121121 5.617 3.568 7.152 -0.6343 -2.8940 1.7870 1359TIP3 H221122 5.600 3.583 7.302 -0.1532 0.5302 1.5790 1360TIP3 OH221123 1.800 5.216 6.618 -0.0899 -0.8443 -0.2019 1360TIP3 H121124 1.802 5.155 6.544 -1.0970 0.3709 -1.2741 1360TIP3 H221125 1.791 5.302 6.577 -0.3434 -0.1216 1.3375 1361TIP3 OH221126 3.835 5.437 0.755 -0.0404 -0.1462 -0.1136 1361TIP3 H121127 3.764 5.462 0.696 0.8733 -0.9480 -1.6379 1361TIP3 H221128 3.897 5.509 0.750 -0.2003 0.0249 0.3048 1362TIP3 OH221129 0.072 2.303 1.456 0.1414 -0.1137 0.0533 1362TIP3 H121130 6.480 2.270 1.419 -1.0912 1.9615 0.7662 1362TIP3 H221131 0.090 2.243 1.529 -1.2774 -0.0498 0.4854 1363TIP3 OH221132 3.483 0.783 1.292 -0.1736 -0.1528 0.2720 1363TIP3 H121133 3.440 0.725 1.355 0.0319 0.5693 1.0974 1363TIP3 H221134 3.525 0.850 1.346 0.0437 0.4599 -0.6346 1364TIP3 OH221135 4.963 4.923 0.306 -0.1743 -0.2604 0.0507 1364TIP3 H121136 4.946 4.890 0.218 0.6600 -0.8709 0.1071 1364TIP3 H221137 4.880 4.910 0.352 -1.1047 1.4508 -1.0205 1365TIP3 OH221138 3.073 4.907 6.985 -0.3491 -0.5850 0.6060 1365TIP3 H121139 3.165 4.884 6.976 -0.4638 -1.6650 1.8681 1365TIP3 H221140 3.029 4.863 6.913 0.0330 -0.6636 0.4224 1366TIP3 OH221141 6.021 5.715 1.266 0.1528 -0.7167 0.2527 1366TIP3 H121142 6.107 5.694 1.303 0.2541 1.5202 1.4797 1366TIP3 H221143 6.041 5.750 1.179 0.5006 -0.2813 0.5010 1367TIP3 OH221144 4.384 0.851 7.111 0.1830 0.0235 -0.3608 1367TIP3 H121145 4.335 0.893 7.042 1.1906 0.7660 -0.6487 1367TIP3 H221146 4.330 0.861 7.189 -0.3333 0.3848 -0.7604 1368TIP3 OH221147 2.755 3.925 6.361 -0.4699 0.7488 -0.1561 1368TIP3 H121148 2.757 3.962 6.449 -2.0148 1.3856 -0.3596 1368TIP3 H221149 2.713 3.992 6.308 0.4633 0.3831 -1.4047 1369TIP3 OH221150 5.172 5.943 6.355 0.3469 -0.1489 -0.3610 1369TIP3 H121151 5.129 5.998 6.290 1.1839 -0.3854 -1.1250 1369TIP3 H221152 5.253 5.914 6.313 0.4030 -1.1481 0.3977 1370TIP3 OH221153 5.255 4.577 6.708 -0.2060 -0.4854 -0.0101 1370TIP3 H121154 5.201 4.518 6.656 0.3183 -3.3956 2.4404 1370TIP3 H221155 5.204 4.592 6.788 0.7865 0.2754 0.5089 1371TIP3 OH221156 5.570 3.208 1.097 -0.1505 0.7757 -0.0130 1371TIP3 H121157 5.523 3.275 1.147 2.0765 1.8544 0.7454 1371TIP3 H221158 5.662 3.235 1.100 0.5604 -1.2379 -1.4281 1372TIP3 OH221159 0.128 0.776 5.299 -0.3254 0.2632 -0.7091 1372TIP3 H121160 0.038 0.744 5.291 -0.5901 0.4430 1.0301 1372TIP3 H221161 0.129 0.856 5.247 -1.3311 0.5297 -0.3582 1373TIP3 OH221162 5.725 2.753 6.555 0.0285 0.0962 0.0858 1373TIP3 H121163 5.764 2.700 6.485 -0.1542 -0.6034 0.4976 1373TIP3 H221164 5.751 2.708 6.635 -0.2076 0.5908 0.4436 1374TIP3 OH221165 5.684 1.361 0.202 -0.0794 0.8751 -0.6860 1374TIP3 H121166 5.679 1.299 0.128 -2.3060 1.6801 -1.3191 1374TIP3 H221167 5.681 1.306 0.280 -0.3229 0.0907 -1.2357 1375TIP3 OH221168 5.699 0.445 6.157 -0.3840 -0.3651 -0.0916 1375TIP3 H121169 5.713 0.374 6.094 1.1368 -0.5387 0.4005 1375TIP3 H221170 5.787 0.476 6.179 -1.0008 1.7580 -0.3553 1376TIP3 OH221171 6.213 2.814 7.241 -0.2170 -0.3057 0.7549 1376TIP3 H121172 6.226 2.762 7.320 4.2068 0.7547 0.9939 1376TIP3 H221173 6.230 2.904 7.268 -2.1709 0.6134 -0.7816 1377TIP3 OH221174 2.047 3.719 6.495 -0.4153 -0.3185 0.5257 1377TIP3 H121175 2.086 3.632 6.485 -0.9402 -0.7632 2.0473 1377TIP3 H221176 1.967 3.704 6.546 -0.3630 1.0827 1.0724 1378TIP3 OH221177 0.450 1.857 6.748 0.0127 0.4588 -0.0906 1378TIP3 H121178 0.460 1.769 6.713 -2.2295 0.1878 -0.1915 1378TIP3 H221179 0.450 1.846 6.843 0.3254 0.4255 -0.0951 1379TIP3 OH221180 1.416 3.048 7.205 -0.4231 0.0309 0.2685 1379TIP3 H121181 1.382 3.114 7.266 -0.3221 0.1004 0.2491 1379TIP3 H221182 1.338 3.000 7.178 -0.5655 0.4638 -0.1014 1380TIP3 OH221183 3.866 3.673 0.422 0.5361 0.2565 0.0177 1380TIP3 H121184 3.789 3.653 0.368 -0.0473 -1.7938 1.5152 1380TIP3 H221185 3.830 3.713 0.501 1.2061 1.1314 -0.0980 1381TIP3 OH221186 1.938 5.569 1.158 -0.3405 -0.2275 0.4968 1381TIP3 H121187 1.926 5.664 1.160 0.6178 -0.0400 -0.9894 1381TIP3 H221188 1.893 5.541 1.077 1.3118 -0.7021 -0.2997 1382TIP3 OH221189 0.524 5.891 5.374 -0.7016 0.0726 -0.1251 1382TIP3 H121190 0.584 5.942 5.429 -1.1200 -0.6570 1.0526 1382TIP3 H221191 0.496 5.952 5.305 1.1028 0.5329 -0.5006 1383TIP3 OH221192 0.709 2.510 0.586 0.4771 -0.3734 0.6696 1383TIP3 H121193 0.770 2.522 0.513 -0.2494 0.0908 0.1207 1383TIP3 H221194 0.692 2.598 0.618 -0.8779 -0.3711 -0.0057 1384TIP3 OH221195 4.409 2.054 0.839 0.2946 -0.0759 -0.4394 1384TIP3 H121196 4.330 2.044 0.893 0.4841 -2.0285 -0.4530 1384TIP3 H221197 4.480 2.062 0.902 0.3371 -0.7664 -0.3887 1385TIP3 OH221198 3.253 2.782 6.881 -0.0442 -0.1994 -0.8541 1385TIP3 H121199 3.328 2.732 6.913 1.0475 0.5982 -2.0279 1385TIP3 H221200 3.223 2.832 6.956 0.2773 -0.9222 -0.2381 1386TIP3 OH221201 4.795 6.148 1.466 0.0610 -0.6197 0.0407 1386TIP3 H121202 4.865 6.201 1.504 -1.1285 0.8143 0.3076 1386TIP3 H221203 4.714 6.185 1.502 -1.0806 0.0814 -2.9726 1387TIP3 OH221204 6.176 0.562 5.938 -0.6699 -0.0584 0.1944 1387TIP3 H121205 6.260 0.556 5.893 0.4255 -2.4629 2.3113 1387TIP3 H221206 6.187 0.634 6.000 -0.5271 0.2573 -0.1953 1388TIP3 OH221207 2.613 4.403 6.490 -0.1890 -0.2996 0.7837 1388TIP3 H121208 2.679 4.337 6.512 0.7468 0.5989 0.7234 1388TIP3 H221209 2.661 4.470 6.441 -1.2443 0.1488 0.3340 1389TIP3 OH221210 5.430 2.145 6.103 -0.5644 -0.2520 0.5343 1389TIP3 H121211 5.397 2.097 6.028 -1.5752 0.8176 0.2608 1389TIP3 H221212 5.499 2.202 6.068 -1.0826 0.2966 0.3886 1390TIP3 OH221213 4.994 0.940 7.285 0.4353 -0.2511 0.4455 1390TIP3 H121214 5.047 0.861 7.272 0.5109 -0.2490 0.7397 1390TIP3 H221215 5.038 0.986 7.356 0.0760 -0.2140 0.6424 1391TIP3 OH221216 1.572 6.380 7.206 -0.3983 0.2486 -0.1716 1391TIP3 H121217 1.531 6.454 7.162 -0.7782 0.7780 1.0309 1391TIP3 H221218 1.537 6.383 7.296 0.0755 -0.9959 0.0765 1392TIP3 OH221219 2.648 5.746 7.345 0.3045 0.6920 -0.5987 1392TIP3 H121220 2.584 5.753 7.275 0.2310 0.0820 -0.5966 1392TIP3 H221221 2.638 5.827 7.395 -1.8340 -0.2046 0.5723 1393TIP3 OH221222 0.213 1.063 1.374 -0.4908 0.0095 -0.4811 1393TIP3 H121223 0.134 1.019 1.343 -0.3188 -0.2823 -0.5080 1393TIP3 H221224 0.203 1.065 1.469 -0.7745 0.4436 -0.5132 1394TIP3 OH221225 2.801 4.254 7.047 -0.0665 -0.6157 -0.8917 1394TIP3 H121226 2.757 4.256 6.962 1.6359 0.4445 -1.8108 1394TIP3 H221227 2.877 4.311 7.036 -0.0057 -0.1313 1.4785 1395TIP3 OH221228 3.704 0.713 7.057 0.2009 -0.0568 -0.3425 1395TIP3 H121229 3.622 0.692 7.011 -0.5004 2.3212 -0.3065 1395TIP3 H221230 3.735 0.629 7.091 -2.6223 -0.9199 0.3105 1396TIP3 OH221231 2.377 1.556 0.368 0.1771 -0.1492 0.2565 1396TIP3 H121232 2.404 1.520 0.283 -0.5554 -0.6159 0.2137 1396TIP3 H221233 2.459 1.563 0.418 0.5531 -0.3064 -0.3264 1397TIP3 OH221234 0.211 5.008 1.145 -0.1594 -0.2693 -0.1189 1397TIP3 H121235 0.237 4.975 1.231 -1.1726 1.6824 1.0111 1397TIP3 H221236 0.125 4.969 1.129 -0.6479 0.5223 0.4853 1398TIP3 OH221237 6.157 3.870 6.922 -0.2371 -0.3636 -0.1258 1398TIP3 H121238 6.139 3.802 6.987 -3.0488 -0.3912 -0.8159 1398TIP3 H221239 6.123 3.950 6.961 -0.3956 -0.0634 -0.8618 1399TIP3 OH221240 5.537 1.523 6.809 0.0072 -0.0527 0.1517 1399TIP3 H121241 5.607 1.461 6.832 1.1566 0.6912 -1.1772 1399TIP3 H221242 5.484 1.475 6.745 1.5184 0.6180 -1.7059 1400TIP3 OH221243 5.447 3.461 6.548 0.1797 -0.1847 -0.2620 1400TIP3 H121244 5.470 3.551 6.569 -1.8861 -0.1207 2.1695 1400TIP3 H221245 5.353 3.463 6.531 -0.4011 -2.1357 2.1308 1401TIP3 OH221246 4.080 3.419 5.552 0.3928 0.0411 0.3791 1401TIP3 H121247 4.079 3.393 5.644 -2.9095 1.3758 0.8656 1401TIP3 H221248 4.078 3.515 5.555 -0.7526 0.0926 -1.0071 1402TIP3 OH221249 3.643 3.657 1.782 -0.0334 -0.0263 -0.4478 1402TIP3 H121250 3.729 3.615 1.776 -0.4756 -0.7627 -2.6101 1402TIP3 H221251 3.659 3.738 1.829 1.5925 -0.7806 0.3776 1403TIP3 OH221252 1.974 3.775 6.823 0.4868 -0.6056 -0.0262 1403TIP3 H121253 1.960 3.688 6.786 -0.2162 -0.2131 -0.6975 1403TIP3 H221254 1.900 3.827 6.793 0.7227 0.1451 0.6423 1404TIP3 OH221255 2.127 1.623 0.226 -0.4975 0.3847 0.1025 1404TIP3 H121256 2.195 1.600 0.290 -0.0365 5.3142 1.8257 1404TIP3 H221257 2.166 1.603 0.141 2.4692 1.3678 1.1053 1405TIP3 OH221258 4.231 0.596 0.469 -0.4622 -0.1357 -0.3696 1405TIP3 H121259 4.274 0.555 0.394 0.8330 0.0564 0.2461 1405TIP3 H221260 4.274 0.681 0.478 -0.9208 0.0345 0.3174 1406TIP3 OH221261 5.207 5.631 7.081 -0.7308 0.2872 0.1241 1406TIP3 H121262 5.165 5.683 7.013 -0.6293 -0.3635 -0.4541 1406TIP3 H221263 5.239 5.553 7.035 0.3274 0.3596 0.7126 1407TIP3 OH221264 3.436 5.117 1.390 -0.1387 -0.7160 0.4968 1407TIP3 H121265 3.423 5.053 1.320 3.3541 0.5630 -1.5578 1407TIP3 H221266 3.452 5.065 1.468 -2.2720 -2.1945 0.0371 1408TIP3 OH221267 1.953 2.337 0.665 0.3625 0.5774 0.4226 1408TIP3 H121268 1.977 2.362 0.755 -0.1855 -0.1589 0.7886 1408TIP3 H221269 1.968 2.242 0.663 -2.1053 0.1262 0.5611 1409TIP3 OH221270 5.409 2.775 6.682 0.2199 0.3467 0.3760 1409TIP3 H121271 5.320 2.779 6.649 0.9447 1.5284 -1.5805 1409TIP3 H221272 5.445 2.693 6.648 -0.3098 -0.5035 1.7879 1410TIP3 OH221273 5.930 1.727 7.154 0.0692 0.0775 0.0394 1410TIP3 H121274 5.863 1.795 7.142 -0.8782 -0.9583 -0.7518 1410TIP3 H221275 5.918 1.669 7.079 2.7807 0.5829 -0.9102 1411TIP3 OH221276 4.450 5.612 7.263 0.3737 -0.2887 0.2516 1411TIP3 H121277 4.392 5.579 7.194 -0.2028 1.4755 -0.1613 1411TIP3 H221278 4.536 5.575 7.242 -0.0666 -0.8250 -0.6603 1412TIP3 OH221279 3.043 5.765 7.231 0.1979 -0.0928 -0.1941 1412TIP3 H121280 3.134 5.737 7.237 -0.8516 -4.0009 0.1073 1412TIP3 H221281 3.009 5.757 7.320 -1.0336 -1.1763 -0.7325 1413TIP3 OH221282 0.100 0.035 7.112 0.2315 -0.3603 -0.0843 1413TIP3 H121283 0.019 0.069 7.150 0.7651 0.0233 0.7152 1413TIP3 H221284 0.135 0.107 7.061 -1.2525 -1.3128 -2.6512 1414TIP3 OH221285 5.395 5.688 6.118 0.1365 -0.2561 0.0965 1414TIP3 H121286 5.409 5.609 6.170 0.4272 0.3888 1.0219 1414TIP3 H221287 5.425 5.664 6.030 1.2106 -0.8493 0.6029 1415TIP3 OH221288 1.508 0.976 7.346 -0.6092 -0.3118 0.7755 1415TIP3 H121289 1.541 0.905 7.291 -0.5018 1.1351 -1.1429 1415TIP3 H221290 1.586 1.025 7.371 -0.9228 1.7061 -1.7511 1416TIP3 OH221291 6.026 5.438 0.275 0.5137 0.0796 0.3518 1416TIP3 H121292 5.965 5.415 0.205 1.4087 -3.8833 0.6288 1416TIP3 H221293 5.984 5.510 0.322 -1.2296 1.2464 -2.7490 1417TIP3 OH221294 2.819 6.261 1.629 0.2530 0.1777 0.1858 1417TIP3 H121295 2.858 6.241 1.714 -0.4916 -1.4609 0.1850 1417TIP3 H221296 2.754 6.328 1.647 0.3062 0.0580 0.8635 1418TIP3 OH221297 6.020 3.079 6.876 -0.2806 -0.1687 -1.0067 1418TIP3 H121298 6.018 3.162 6.923 0.4879 -0.2534 -0.8032 1418TIP3 H221299 6.009 3.013 6.944 2.4005 -0.3689 -0.6531 1419TIP3 OH221300 0.120 0.215 4.993 0.0481 -0.4205 -0.4670 1419TIP3 H121301 0.140 0.219 4.899 1.4387 -0.1304 -0.1718 1419TIP3 H221302 0.139 0.125 5.017 -1.4065 -0.8085 -0.6761 1420TIP3 OH221303 1.028 0.808 0.105 0.9906 -0.0786 0.1058 1420TIP3 H121304 1.007 0.730 0.157 -0.5069 0.4412 0.3306 1420TIP3 H221305 1.018 0.881 0.166 -0.1278 0.4886 -0.7300 1421TIP3 OH221306 1.048 4.690 6.487 -0.2522 -0.0992 -0.1698 1421TIP3 H121307 1.101 4.620 6.449 -0.7863 -0.3762 -0.4093 1421TIP3 H221308 0.993 4.721 6.415 -0.4531 0.1518 0.0898 1422TIP3 OH221309 0.743 6.178 5.233 -0.0475 -0.3232 -0.6514 1422TIP3 H121310 0.656 6.142 5.215 -0.0186 -1.1423 0.7578 1422TIP3 H221311 0.803 6.115 5.194 -0.0534 -0.4230 -0.4985 1423TIP3 OH221312 4.810 0.671 1.208 -0.3526 0.0286 0.3558 1423TIP3 H121313 4.737 0.610 1.216 0.5550 -1.0646 0.7209 1423TIP3 H221314 4.843 0.656 1.119 -1.4357 1.5794 -0.3557 1424TIP3 OH221315 4.316 3.249 6.582 -0.1108 0.2257 0.8372 1424TIP3 H121316 4.339 3.294 6.664 -3.2977 0.5007 1.7377 1424TIP3 H221317 4.350 3.160 6.593 1.2937 0.8180 1.5353 1425TIP3 OH221318 3.700 4.578 7.309 -0.5948 0.1283 -0.2753 1425TIP3 H121319 3.704 4.546 7.399 -2.2413 -0.0936 -0.2479 1425TIP3 H221320 3.787 4.613 7.292 0.3431 -1.5770 0.7377 1426TIP3 OH221321 0.778 3.992 0.879 0.7955 -0.4370 0.2252 1426TIP3 H121322 0.797 3.932 0.806 1.2759 0.0349 -0.0472 1426TIP3 H221323 0.845 3.972 0.944 0.4262 -0.7903 0.5003 1427TIP3 OH221324 0.192 4.410 0.897 -0.4702 0.3801 0.1281 1427TIP3 H121325 0.200 4.367 0.983 -1.9704 -0.7462 -0.2523 1427TIP3 H221326 0.155 4.496 0.917 -1.3236 -0.0798 0.5961 1428TIP3 OH221327 2.508 1.239 6.274 -0.2287 -0.0170 -0.5335 1428TIP3 H121328 2.429 1.254 6.222 -0.1318 -0.4309 -0.8000 1428TIP3 H221329 2.565 1.313 6.253 -0.7995 0.6332 0.1544 1429TIP3 OH221330 3.814 6.067 1.885 -0.4107 0.1134 0.2018 1429TIP3 H121331 3.829 6.008 1.960 0.7217 0.5352 0.3357 1429TIP3 H221332 3.902 6.097 1.862 -0.7370 -0.0441 -1.3404 1430TIP3 OH221333 0.385 4.284 5.289 0.6706 -0.3496 0.0730 1430TIP3 H121334 0.471 4.249 5.267 1.1441 0.0166 1.2612 1430TIP3 H221335 0.350 4.225 5.356 0.1379 -0.3048 -0.1543 1431TIP3 OH221336 1.826 2.318 7.262 0.1970 -0.0190 0.2852 1431TIP3 H121337 1.820 2.373 7.183 -0.7316 2.0490 1.6900 1431TIP3 H221338 1.894 2.359 7.314 -1.0449 0.3240 1.7128 1432TIP3 OH221339 2.529 0.917 1.637 0.1267 -0.3294 -0.1133 1432TIP3 H121340 2.489 0.998 1.668 0.4789 0.0704 -0.6666 1432TIP3 H221341 2.544 0.865 1.716 -1.8411 -0.6755 0.0741 1433TIP3 OH221342 0.195 3.169 7.489 0.3489 -0.1628 0.3454 1433TIP3 H121343 0.273 3.197 0.012 0.6177 0.3193 -0.3517 1433TIP3 H221344 0.177 3.081 7.523 0.6831 0.0585 1.1286 1434TIP3 OH221345 3.151 2.264 1.182 -0.3616 0.5283 -0.9349 1434TIP3 H121346 3.142 2.169 1.179 1.9518 0.2697 -0.9422 1434TIP3 H221347 3.108 2.289 1.264 0.5992 -0.7330 -0.0163 1435TIP3 OH221348 5.190 3.620 1.750 0.2669 0.2382 -0.9822 1435TIP3 H121349 5.279 3.605 1.717 0.9993 2.4529 -0.1519 1435TIP3 H221350 5.184 3.714 1.762 -1.2803 -0.0996 1.5690 1436TIP3 OH221351 6.226 4.424 1.824 -0.5327 0.3234 0.4995 1436TIP3 H121352 6.188 4.409 1.911 -0.3809 -2.7163 0.1376 1436TIP3 H221353 6.176 4.368 1.765 0.8053 0.6214 -0.9940 1437TIP3 OH221354 4.563 0.057 0.864 -0.2894 -0.0792 0.2728 1437TIP3 H121355 4.619 6.475 0.895 0.3029 0.4236 0.3676 1437TIP3 H221356 4.622 0.132 0.854 -1.3031 1.1087 2.5270 1438TIP3 OH221357 2.328 5.003 1.784 0.4197 -0.5945 0.2155 1438TIP3 H121358 2.281 5.021 1.702 -0.1903 -2.7083 0.0271 1438TIP3 H221359 2.263 4.961 1.840 1.7948 -2.8699 0.2561 1439TIP3 OH221360 4.888 5.364 1.748 -0.2783 -0.0863 -0.2806 1439TIP3 H121361 4.813 5.305 1.751 0.5663 -1.1786 2.4312 1439TIP3 H221362 4.948 5.324 1.685 -0.7126 -0.8464 -0.2235 1440TIP3 OH221363 3.154 2.946 7.101 0.6629 0.3148 0.1318 1440TIP3 H121364 3.134 3.039 7.093 -0.1019 0.0587 -1.2156 1440TIP3 H221365 3.250 2.942 7.106 0.6888 1.1815 0.3575 1441TIP3 OH221366 1.854 2.520 7.070 0.1309 0.0782 -0.4358 1441TIP3 H121367 1.797 2.509 6.995 0.9614 2.2511 -1.4464 1441TIP3 H221368 1.921 2.582 7.042 -0.2730 2.0663 2.4766 1442TIP3 OH221369 2.245 5.095 7.520 -0.0024 -0.1446 0.1756 1442TIP3 H121370 2.314 5.040 7.484 -1.4015 -0.1410 -2.8855 1442TIP3 H221371 2.207 5.044 0.066 0.2927 -2.1392 -1.0272 1443TIP3 OH221372 4.390 0.631 1.801 0.1695 -0.2789 -0.3629 1443TIP3 H121373 4.318 0.581 1.762 -0.4765 0.4558 -0.1549 1443TIP3 H221374 4.452 0.566 1.831 -0.0910 -0.9119 -1.1574 1444TIP3 OH221375 0.833 4.432 5.446 -0.1245 -0.0748 -0.2818 1444TIP3 H121376 0.825 4.349 5.492 0.7920 -0.3669 -0.6134 1444TIP3 H221377 0.843 4.408 5.354 -1.0847 0.4639 -0.5417 1445TIP3 OH221378 5.509 3.432 1.349 -0.0484 0.3211 0.7204 1445TIP3 H121379 5.429 3.485 1.343 -1.6054 -2.0439 -2.4452 1445TIP3 H221380 5.485 3.359 1.406 0.7136 0.8028 1.6914 1446TIP3 OH221381 3.993 3.393 0.682 -0.3670 0.2618 -0.2272 1446TIP3 H121382 3.909 3.373 0.640 0.7491 -1.4506 -1.7833 1446TIP3 H221383 3.982 3.364 0.772 -1.2911 -0.3771 -0.5320 1447TIP3 OH221384 4.750 3.068 7.179 0.4224 0.2473 -0.2955 1447TIP3 H121385 4.778 3.083 7.089 -1.2914 -0.0815 -0.9361 1447TIP3 H221386 4.686 3.137 7.196 -0.5168 -0.6733 0.0528 1448TIP3 OH221387 3.602 0.940 1.504 0.0734 0.5263 -0.1188 1448TIP3 H121388 3.629 1.032 1.508 0.1193 0.4790 1.3990 1448TIP3 H221389 3.646 0.900 1.579 0.0488 -0.7366 -0.7632 1449TIP3 OH221390 3.522 2.340 5.380 -0.1907 -0.5357 -0.3599 1449TIP3 H121391 3.451 2.342 5.316 -0.0810 -2.1029 -0.5694 1449TIP3 H221392 3.502 2.265 5.436 1.5206 -1.3402 -0.7349 1450TIP3 OH221393 4.642 6.452 6.485 -0.1191 -0.1620 0.7976 1450TIP3 H121394 4.642 6.357 6.491 0.3656 -0.1636 0.7775 1450TIP3 H221395 4.670 6.471 6.395 1.5258 0.0232 1.3234 1451TIP3 OH221396 2.479 6.465 0.897 0.2211 -0.0029 0.0873 1451TIP3 H121397 2.504 0.040 0.830 0.3030 -0.4938 -0.3549 1451TIP3 H221398 2.521 6.384 0.869 -0.4486 -0.4188 0.2719 1452TIP3 OH221399 1.681 0.250 0.019 -0.6188 0.1488 -0.5496 1452TIP3 H121400 1.685 0.174 7.487 0.2648 -2.2710 2.4627 1452TIP3 H221401 1.643 0.217 0.100 -3.1294 3.7014 -0.0621 1453TIP3 OH221402 3.029 1.859 1.924 -0.4630 0.4429 -0.1858 1453TIP3 H121403 2.964 1.852 1.854 -0.4812 1.0283 -0.2298 1453TIP3 H221404 3.018 1.947 1.959 -2.4964 -0.7563 2.5648 1454TIP3 OH221405 1.242 5.268 0.610 -0.4621 0.5453 0.2155 1454TIP3 H121406 1.243 5.173 0.597 -0.8508 0.5741 -0.0264 1454TIP3 H221407 1.213 5.304 0.526 -1.5828 0.8116 0.7030 1455TIP3 OH221408 1.394 1.657 0.713 0.6902 0.0340 0.4571 1455TIP3 H121409 1.427 1.678 0.801 2.0235 -1.8859 0.4661 1455TIP3 H221410 1.375 1.563 0.716 -1.9326 0.4507 -0.5179 1456TIP3 OH221411 4.522 0.778 6.125 -0.1854 -0.1653 -0.0395 1456TIP3 H121412 4.597 0.755 6.070 -0.5759 1.4121 -1.3083 1456TIP3 H221413 4.452 0.719 6.095 0.0180 -0.3255 -0.2042 1457TIP3 OH221414 0.716 3.184 1.492 0.0874 -0.0692 -0.3708 1457TIP3 H121415 0.694 3.190 1.399 -0.0797 0.6645 -0.2835 1457TIP3 H221416 0.812 3.188 1.494 0.0457 1.2781 -0.4199 1458TIP3 OH221417 1.092 3.131 0.724 0.4910 -0.2971 0.2836 1458TIP3 H121418 1.073 3.222 0.699 -1.1867 -0.8904 -0.7517 1458TIP3 H221419 1.075 3.128 0.818 1.9265 0.7548 0.6221 1459TIP3 OH221420 2.137 4.609 6.170 -0.2168 -0.1849 -0.0403 1459TIP3 H121421 2.044 4.602 6.194 -0.1355 -1.7340 -0.1015 1459TIP3 H221422 2.151 4.703 6.159 -1.2541 0.2958 2.0679 1460TIP3 OH221423 2.734 2.975 6.869 0.1785 0.0261 0.1314 1460TIP3 H121424 2.764 2.887 6.892 1.1027 0.2396 -0.2056 1460TIP3 H221425 2.651 2.960 6.823 1.6609 -0.9409 -2.4495 1461TIP3 OH221426 3.257 6.336 6.183 0.1241 -0.0270 0.2943 1461TIP3 H121427 3.307 6.407 6.142 0.4866 -0.0858 0.6268 1461TIP3 H221428 3.203 6.301 6.113 -0.9830 1.3859 0.3915 1462TIP3 OH221429 1.241 2.599 6.961 0.0309 -0.0602 -0.6721 1462TIP3 H121430 1.334 2.597 6.981 -0.4028 -0.1357 1.6089 1462TIP3 H221431 1.198 2.574 7.043 -2.0975 2.7268 -0.7644 1463TIP3 OH221432 0.159 5.289 0.185 0.3705 -0.2475 -0.3656 1463TIP3 H121433 0.184 5.324 0.099 2.4943 -0.1803 0.2157 1463TIP3 H221434 0.224 5.222 0.203 1.1172 0.9948 1.9709 1464TIP3 OH221435 5.275 3.945 2.405 0.8110 0.0035 0.3256 1464TIP3 H121436 5.181 3.957 2.415 0.5479 1.2289 -2.5929 1464TIP3 H221437 5.309 4.033 2.390 1.8909 -0.7148 -1.8569 1465TIP3 OH221438 3.882 1.802 6.254 0.1695 -0.1116 -0.9852 1465TIP3 H121439 3.910 1.714 6.229 -0.3911 -0.2381 -1.1736 1465TIP3 H221440 3.961 1.856 6.243 0.4356 -0.5315 -1.1567 1466TIP3 OH221441 4.631 1.262 0.017 0.1932 0.3153 0.0582 1466TIP3 H121442 4.684 1.254 7.464 0.2452 -0.4629 0.1666 1466TIP3 H221443 4.561 1.197 0.006 1.3429 -1.2858 1.5441 1467TIP3 OH221444 6.362 0.106 7.224 -0.3741 -0.3157 0.4901 1467TIP3 H121445 6.345 0.023 7.268 1.8768 0.0613 2.2420 1467TIP3 H221446 6.284 0.159 7.243 -1.7372 -1.8885 -0.4679 1468TIP3 OH221447 6.157 3.844 1.410 -0.3410 -0.7916 -0.3743 1468TIP3 H121448 6.070 3.843 1.370 -0.0946 -2.4090 -0.9718 1468TIP3 H221449 6.141 3.850 1.504 -1.1141 -1.1913 -0.4741 1469TIP3 OH221450 3.178 0.305 7.431 0.2451 -0.1196 0.5980 1469TIP3 H121451 3.226 0.260 7.501 -0.2738 0.2292 1.1905 1469TIP3 H221452 3.239 0.372 7.400 -0.1869 0.9967 2.0435 1470TIP3 OH221453 1.109 0.007 7.364 0.3035 -0.3795 -0.4702 1470TIP3 H121454 1.142 0.056 7.440 0.1266 -1.3065 0.2189 1470TIP3 H221455 1.104 6.406 7.394 -2.2678 -0.3939 -0.7200 1471TIP3 OH221456 0.899 4.784 7.379 0.2358 0.1345 0.0007 1471TIP3 H121457 0.910 4.751 7.468 1.7819 -0.8944 -0.5311 1471TIP3 H221458 0.927 4.712 7.323 -0.7144 0.7616 -1.3367 1472TIP3 OH221459 1.465 3.672 6.814 1.1487 -0.1438 0.0617 1472TIP3 H121460 1.459 3.578 6.833 0.2461 0.0532 0.8251 1472TIP3 H221461 1.497 3.712 6.895 1.7708 0.1810 -0.3410 1473TIP3 OH221462 0.942 3.809 1.531 -0.1689 -0.4225 0.0041 1473TIP3 H121463 0.981 3.875 1.589 -2.3008 0.1126 0.9324 1473TIP3 H221464 1.007 3.796 1.462 1.4503 0.6590 1.2455 1474TIP3 OH221465 2.115 0.217 0.797 0.1960 -0.4478 -0.2815 1474TIP3 H121466 2.099 0.223 0.703 -1.0299 0.1519 -0.0511 1474TIP3 H221467 2.186 0.280 0.814 -1.4453 1.5153 -0.4120 1475TIP3 OH221468 4.519 2.636 6.892 -0.0329 0.0151 0.1310 1475TIP3 H121469 4.507 2.603 6.803 -0.6619 2.5942 -0.8075 1475TIP3 H221470 4.433 2.670 6.917 0.5160 0.7577 1.0934 1476TIP3 OH221471 5.120 3.914 1.759 -0.6272 0.2072 -0.2592 1476TIP3 H121472 5.048 3.969 1.790 -0.1453 0.8122 -0.1901 1476TIP3 H221473 5.105 3.905 1.665 -1.5830 -0.8668 -0.0148 1477TIP3 OH221474 2.442 2.542 7.510 0.5042 -0.1516 -0.1768 1477TIP3 H121475 2.537 2.536 7.496 0.2539 0.6176 -2.7498 1477TIP3 H221476 2.423 2.635 7.499 -0.5291 -0.2235 0.8221 1478TIP3 OH221477 5.861 1.002 7.467 0.1478 -0.0526 0.7086 1478TIP3 H121478 5.798 0.951 7.518 0.1636 -0.7746 0.0102 1478TIP3 H221479 5.814 1.027 7.388 1.1501 -1.8409 -0.5109 1479TIP3 OH221480 1.547 0.574 6.839 -0.0126 -0.2800 -0.8071 1479TIP3 H121481 1.629 0.614 6.867 -1.4116 2.8052 -0.6336 1479TIP3 H221482 1.511 0.536 6.919 0.5776 -0.3576 -0.5705 1480TIP3 OH221483 6.217 4.652 7.480 0.0539 0.1415 0.2811 1480TIP3 H121484 6.289 4.684 7.426 0.2718 1.7327 1.4158 1480TIP3 H221485 6.259 4.608 0.028 -0.2307 -1.6750 -0.6046 1481TIP3 OH221486 0.047 6.050 6.652 -0.3164 0.0020 -0.7512 1481TIP3 H121487 0.060 6.068 6.746 -0.6551 -0.4884 -0.6042 1481TIP3 H221488 0.037 5.955 6.648 -0.2669 0.0184 -1.2959 1482TIP3 OH221489 0.004 2.517 6.999 0.4400 -0.2341 -0.4616 1482TIP3 H121490 0.088 2.520 6.953 0.7297 -0.7238 0.0240 1482TIP3 H221491 6.441 2.587 6.959 0.6782 -0.6585 -1.5498 1483TIP3 OH221492 1.501 0.136 7.105 -0.3193 0.1566 -0.0298 1483TIP3 H121493 1.407 0.136 7.123 -0.0986 0.8571 1.2286 1483TIP3 H221494 1.517 0.217 7.057 -0.0365 1.2897 1.8453 1484TIP3 OH221495 3.495 5.475 0.794 0.4699 -0.0799 0.0503 1484TIP3 H121496 3.538 5.405 0.842 1.3622 -0.3717 -1.1158 1484TIP3 H221497 3.531 5.468 0.705 -1.2274 0.3306 -0.7069 1485TIP3 OH221498 3.312 3.197 0.761 -0.4196 -0.2070 0.8322 1485TIP3 H121499 3.250 3.212 0.690 -0.4579 -1.2985 0.6230 1485TIP3 H221500 3.260 3.156 0.830 -0.7337 2.2411 2.1424 1486TIP3 OH221501 2.348 1.858 1.218 -0.5294 0.4191 0.3766 1486TIP3 H121502 2.437 1.846 1.185 -0.2777 1.4418 0.6319 1486TIP3 H221503 2.292 1.832 1.145 -0.0065 0.4807 -0.0594 1487TIP3 OH221504 4.684 4.961 7.389 -0.1392 -0.4852 0.0406 1487TIP3 H121505 4.690 4.927 7.300 -0.5527 1.4229 -0.7662 1487TIP3 H221506 4.634 5.043 7.381 1.4356 0.7334 1.7106 1488TIP3 OH221507 1.533 5.038 7.102 -0.3727 -0.5973 -0.5136 1488TIP3 H121508 1.599 5.017 7.036 -1.0536 0.4003 -1.5577 1488TIP3 H221509 1.450 5.031 7.055 -0.8498 0.4782 0.1303 1489TIP3 OH221510 0.184 1.363 0.084 -0.0075 -0.0718 -0.3814 1489TIP3 H121511 0.112 1.332 0.138 -0.1055 -0.1451 -0.5553 1489TIP3 H221512 0.262 1.323 0.123 -0.1028 -0.3167 -0.4417 1490TIP3 OH221513 4.076 4.969 7.192 0.1036 0.2949 -0.1755 1490TIP3 H121514 3.997 4.962 7.138 0.2853 1.0724 -0.5464 1490TIP3 H221515 4.148 4.977 7.130 0.4634 -0.2260 0.1671 1491TIP3 OH221516 2.433 2.989 0.308 -0.3428 -0.2247 0.1956 1491TIP3 H121517 2.490 2.960 0.237 -0.7712 -1.0639 0.1755 1491TIP3 H221518 2.431 2.914 0.368 -0.7965 0.0918 0.5796 1492TIP3 OH221519 3.776 1.985 7.247 0.1992 0.4239 0.5342 1492TIP3 H121520 3.826 1.983 7.165 -1.2642 1.3049 -0.4407 1492TIP3 H221521 3.703 2.044 7.228 0.7172 1.9984 3.0331 1493TIP3 OH221522 0.430 0.942 0.464 0.1200 -0.3114 0.6598 1493TIP3 H121523 0.472 0.932 0.550 -1.8319 0.7986 1.8061 1493TIP3 H221524 0.467 1.023 0.429 -1.0918 0.7146 1.7054 1494TIP3 OH221525 1.895 0.727 0.326 0.2849 -0.6562 0.3171 1494TIP3 H121526 1.820 0.724 0.266 -0.7222 -0.3988 1.5389 1494TIP3 H221527 1.904 0.637 0.357 -1.6258 -0.1502 2.6455 1495TIP3 OH221528 3.783 5.784 7.039 -0.2592 0.2646 0.6547 1495TIP3 H121529 3.763 5.710 7.097 0.5439 0.0181 0.6352 1495TIP3 H221530 3.785 5.860 7.098 0.4279 0.0341 0.9438 1496TIP3 OH221531 1.051 0.338 0.023 0.8939 -0.2551 -0.4924 1496TIP3 H121532 1.138 0.379 0.027 2.2520 -2.9680 0.6735 1496TIP3 H221533 1.059 0.261 0.080 -2.0483 -1.0629 -1.0327 1497TIP3 OH221534 0.783 5.437 0.452 0.4657 0.3143 -0.0315 1497TIP3 H121535 0.734 5.391 0.520 0.4297 0.6718 0.1933 1497TIP3 H221536 0.716 5.469 0.392 0.2209 2.3097 1.2028 1498TIP3 OH221537 5.530 0.118 6.885 0.7231 0.4453 -0.1444 1498TIP3 H121538 5.604 0.105 6.826 0.4261 1.2671 -0.7321 1498TIP3 H221539 5.470 0.046 6.864 1.0407 0.1939 -0.1825 1499TIP3 OH221540 3.957 5.308 0.072 0.0152 -0.6058 0.4010 1499TIP3 H121541 3.985 5.291 0.162 1.4493 1.2477 0.3599 1499TIP3 H221542 3.990 5.232 0.023 1.5601 -0.3942 1.0408 1500TIP3 OH221543 3.452 1.940 0.349 -0.2484 -0.0005 0.5919 1500TIP3 H121544 3.455 2.026 0.307 -1.1733 0.1453 0.7994 1500TIP3 H221545 3.414 1.957 0.435 0.5576 -0.4697 1.0544 1501TIP3 OH221546 3.157 0.820 0.257 0.3829 -0.1010 -0.9729 1501TIP3 H121547 3.147 0.880 0.183 -1.0562 1.1777 0.1783 1501TIP3 H221548 3.133 0.872 0.334 0.5383 -1.7525 0.2686 1502TIP3 OH221549 1.955 6.292 1.158 0.0753 -0.1998 0.6487 1502TIP3 H121550 2.033 6.319 1.206 0.6472 -1.0011 0.2040 1502TIP3 H221551 1.885 6.293 1.222 0.8177 -1.2380 1.5238 1503TIP3 OH221552 2.679 5.725 6.535 0.2727 0.0996 -0.4838 1503TIP3 H121553 2.754 5.776 6.566 -0.8090 0.7492 1.1791 1503TIP3 H221554 2.710 5.683 6.455 2.8378 -0.7459 0.8635 1504TIP3 OH221555 6.438 5.198 0.469 0.4328 -0.4638 -0.6848 1504TIP3 H121556 6.412 5.234 0.553 -0.6564 0.4181 -1.3763 1504TIP3 H221557 6.360 5.204 0.415 0.9379 -1.5988 -1.5787 1505TIP3 OH221558 2.427 1.671 0.640 0.4469 0.4838 -0.0420 1505TIP3 H121559 2.372 1.730 0.588 0.4916 1.5188 1.0572 1505TIP3 H221560 2.366 1.621 0.693 0.3881 -0.7239 -1.2013 1506TIP3 OH221561 4.623 3.885 2.035 0.2524 0.1016 -0.0071 1506TIP3 H121562 4.570 3.833 1.973 -0.5349 -1.2276 1.7011 1506TIP3 H221563 4.574 3.967 2.045 -1.6962 -1.1469 1.6390 1507TIP3 OH221564 1.061 0.200 6.943 0.0646 0.1146 0.1465 1507TIP3 H121565 1.077 0.106 6.959 1.1665 0.1072 -0.8133 1507TIP3 H221566 1.021 0.203 6.857 -0.2473 0.5141 0.3024 1508TIP3 OH221567 5.464 1.852 0.772 0.5038 -0.4535 -0.3660 1508TIP3 H121568 5.410 1.867 0.850 1.4714 0.1121 0.2256 1508TIP3 H221569 5.541 1.806 0.804 1.5123 0.8924 -0.7393 1509TIP3 OH221570 1.845 0.432 5.869 0.2477 -0.5924 0.1512 1509TIP3 H121571 1.819 0.341 5.860 0.8354 -0.6061 -1.9479 1509TIP3 H221572 1.938 0.429 5.892 0.1497 -0.5155 0.5666 1510TIP3 OH221573 2.974 3.752 6.554 -0.0730 0.0706 -0.2179 1510TIP3 H121574 2.882 3.737 6.576 0.2541 0.2819 1.4486 1510TIP3 H221575 2.976 3.841 6.519 -0.4083 0.3427 0.4431 1511TIP3 OH221576 4.127 3.244 6.363 -0.2806 -0.6698 0.4986 1511TIP3 H121577 4.172 3.266 6.445 -1.4222 0.0682 0.9656 1511TIP3 H221578 4.190 3.193 6.313 1.4398 1.1397 0.6910 1512TIP3 OH221579 0.614 0.347 0.650 0.3052 -0.2805 0.7618 1512TIP3 H121580 0.625 0.349 0.745 1.6599 -0.0442 0.6143 1512TIP3 H221581 0.545 0.411 0.633 2.3276 2.1773 1.3264 1513TIP3 OH221582 3.441 5.522 6.459 0.3633 0.9754 -0.0397 1513TIP3 H121583 3.475 5.572 6.534 -0.2273 0.8678 0.3049 1513TIP3 H221584 3.404 5.589 6.402 -0.2570 0.9573 0.3325 1514TIP3 OH221585 0.831 5.625 6.178 -0.4263 0.1798 0.2448 1514TIP3 H121586 0.801 5.647 6.267 -0.2583 0.9248 0.1181 1514TIP3 H221587 0.832 5.708 6.132 1.0321 0.0384 -0.0023 1515TIP3 OH221588 3.246 4.161 0.580 0.4483 -0.1684 0.2834 1515TIP3 H121589 3.210 4.144 0.667 0.1448 0.1925 0.2299 1515TIP3 H221590 3.202 4.240 0.550 1.5924 0.5363 0.3860 1516TIP3 OH221591 0.657 4.135 6.129 0.1504 0.3377 -0.3389 1516TIP3 H121592 0.588 4.079 6.093 0.0037 0.9362 -1.0123 1516TIP3 H221593 0.738 4.102 6.091 0.5184 -1.6023 1.9417 1517TIP3 OH221594 1.542 3.251 7.020 -0.1105 -0.1484 -0.7146 1517TIP3 H121595 1.495 3.226 7.099 0.1405 1.1072 -0.1469 1517TIP3 H221596 1.566 3.168 6.980 -1.4725 -0.8098 -0.2287 1518TIP3 OH221597 6.484 5.829 5.039 0.0399 0.0636 0.5562 1518TIP3 H121598 6.393 5.832 5.068 -0.8416 0.8797 -2.0466 1518TIP3 H221599 0.042 5.884 5.102 -1.2659 -0.2331 1.8452 1519TIP3 OH221600 1.905 4.698 6.822 -0.6182 -0.6330 -0.3446 1519TIP3 H121601 1.878 4.670 6.909 -0.6090 -1.2656 -0.5378 1519TIP3 H221602 1.889 4.792 6.821 1.0117 -0.3105 0.9299 1520TIP3 OH221603 0.709 0.345 6.545 -0.6072 0.2474 -0.1544 1520TIP3 H121604 0.774 0.401 6.503 0.1293 0.1690 0.8590 1520TIP3 H221605 0.669 0.296 6.472 -0.7043 1.4868 -0.9589 1521TIP3 OH221606 0.904 3.139 7.393 -0.1875 -0.6909 0.1166 1521TIP3 H121607 0.876 3.096 7.473 -0.8901 -0.4540 0.0094 1521TIP3 H221608 0.999 3.135 7.395 0.1495 2.9720 3.0705 1522TIP3 OH221609 5.227 2.787 5.784 -0.2548 0.6972 0.2521 1522TIP3 H121610 5.250 2.875 5.813 0.0516 1.1311 -1.2266 1522TIP3 H221611 5.303 2.734 5.808 -0.1694 0.9603 0.5799 1523TIP3 OH221612 2.857 0.154 0.750 -0.4229 0.0034 0.3653 1523TIP3 H121613 2.919 0.226 0.736 -1.0952 0.7808 1.2133 1523TIP3 H221614 2.870 0.129 0.841 -1.7838 0.6231 0.7488 1524TIP3 OH221615 4.935 2.743 1.009 -0.8366 0.2404 -0.8882 1524TIP3 H121616 4.943 2.735 1.104 0.2593 1.3906 -0.8616 1524TIP3 H221617 4.883 2.667 0.983 -0.1032 -0.7804 0.4855 1525TIP3 OH221618 2.858 1.286 5.590 -0.4680 -0.1097 -0.4491 1525TIP3 H121619 2.821 1.241 5.514 -1.5057 0.0171 -0.0368 1525TIP3 H221620 2.852 1.222 5.661 -1.7377 0.5718 0.0878 1526TIP3 OH221621 1.650 2.248 1.407 0.7904 0.0893 -0.6793 1526TIP3 H121622 1.675 2.323 1.354 -0.3085 0.8439 -0.1747 1526TIP3 H221623 1.671 2.274 1.497 -0.7169 0.3294 -0.3629 1527TIP3 OH221624 0.492 1.248 6.804 0.4540 0.0453 0.2367 1527TIP3 H121625 0.489 1.279 6.894 -1.2271 1.6956 -0.3212 1527TIP3 H221626 0.413 1.284 6.763 -0.0305 -2.5211 -1.3269 1528TIP3 OH221627 0.573 3.222 6.537 0.4177 0.5846 0.1821 1528TIP3 H121628 0.559 3.300 6.591 -2.4369 -1.3538 2.6069 1528TIP3 H221629 0.485 3.187 6.523 1.5339 -1.9049 -1.2936 1529TIP3 OH221630 5.602 4.180 0.877 0.6775 0.1653 0.3528 1529TIP3 H121631 5.515 4.142 0.887 0.4889 0.7768 1.1075 1529TIP3 H221632 5.659 4.124 0.931 0.7829 -0.2990 -0.2267 1530TIP3 OH221633 5.102 3.942 5.610 0.1691 -0.1361 0.4436 1530TIP3 H121634 5.132 4.028 5.640 -1.2761 0.7491 -0.5559 1530TIP3 H221635 5.155 3.880 5.661 1.6167 1.3133 0.8145 1531TIP3 OH221636 1.702 1.698 5.453 0.2258 -0.0038 -0.4564 1531TIP3 H121637 1.726 1.780 5.412 1.0522 -0.7514 -1.5375 1531TIP3 H221638 1.609 1.708 5.475 0.9827 2.3382 2.3117 1532TIP3 OH221639 0.050 0.819 6.454 0.4587 -0.1148 0.4085 1532TIP3 H121640 0.050 0.888 6.520 -0.3834 -1.5005 1.9242 1532TIP3 H221641 6.456 0.772 6.468 0.3057 -0.5394 -1.5598 1533TIP3 OH221642 1.476 2.232 7.109 0.0844 -0.2634 0.3344 1533TIP3 H121643 1.466 2.242 7.204 0.7107 -2.6451 0.7274 1533TIP3 H221644 1.429 2.151 7.089 -0.2696 0.3500 -1.4521 1534TIP3 OH221645 3.460 1.751 1.883 -0.1412 0.3918 0.4344 1534TIP3 H121646 3.479 1.845 1.892 -0.5932 0.3408 2.5781 1534TIP3 H221647 3.542 1.708 1.906 0.7136 0.1826 -2.5551 1535TIP3 OH221648 6.364 1.080 7.443 0.3809 0.1303 -0.0753 1535TIP3 H121649 6.453 1.114 7.430 0.6680 -0.0127 1.3471 1535TIP3 H221650 6.377 0.990 7.472 -0.2300 0.1892 0.3942 1536TIP3 OH221651 1.098 6.224 5.818 -0.0203 -0.0829 0.0440 1536TIP3 H121652 1.091 6.146 5.873 -0.2702 -0.3980 -0.4256 1536TIP3 H221653 1.147 6.195 5.741 -0.1939 0.2021 -0.1749 1537TIP3 OH221654 2.695 6.015 1.508 0.1732 -0.5886 0.3009 1537TIP3 H121655 2.599 6.018 1.516 0.2210 0.4326 0.5832 1537TIP3 H221656 2.723 6.106 1.520 1.1977 -0.9116 0.4254 1538TIP3 OH221657 2.512 1.440 0.129 0.0642 -0.1952 0.1732 1538TIP3 H121658 2.476 1.401 0.050 0.3045 1.4848 -0.8273 1538TIP3 H221659 2.605 1.454 0.109 -0.4279 2.8723 -0.4414 1539TIP3 OH221660 6.286 3.277 1.436 0.1649 -0.4276 -0.3496 1539TIP3 H121661 6.269 3.223 1.513 2.0783 1.0443 1.1892 1539TIP3 H221662 6.203 3.277 1.388 -1.9857 0.6332 3.0223 1540TIP3 OH221663 1.303 1.554 6.171 -0.2674 -0.0946 -0.1962 1540TIP3 H121664 1.353 1.631 6.198 -2.2629 1.3678 -0.3729 1540TIP3 H221665 1.229 1.552 6.232 -1.0446 -0.9904 -1.1292 1541TIP3 OH221666 3.690 4.184 5.603 -0.4570 -0.8432 -0.2210 1541TIP3 H121667 3.773 4.147 5.633 0.6347 1.1016 -0.6903 1541TIP3 H221668 3.700 4.190 5.508 -0.1275 1.5732 -0.0918 1542TIP3 OH221669 2.386 4.926 0.354 0.0393 0.0250 -0.1422 1542TIP3 H121670 2.298 4.891 0.364 0.5837 -0.8994 2.2313 1542TIP3 H221671 2.442 4.849 0.348 0.8497 0.5597 0.3682 1543TIP3 OH221672 2.520 4.098 7.175 -0.0312 0.2561 -0.1469 1543TIP3 H121673 2.513 4.193 7.168 0.4024 0.1874 -2.2095 1543TIP3 H221674 2.571 4.072 7.098 -2.4361 -1.8886 -1.1845 1544TIP3 OH221675 0.075 4.343 7.521 -0.0502 0.4037 -0.3318 1544TIP3 H121676 0.163 4.327 7.487 -0.1082 -1.3204 0.2575 1544TIP3 H221677 0.017 4.299 7.459 -0.2401 -1.5654 1.1558 1545TIP3 OH221678 1.283 2.873 6.785 0.4344 0.4954 0.3172 1545TIP3 H121679 1.269 2.963 6.755 1.4073 0.8428 0.8755 1545TIP3 H221680 1.292 2.822 6.704 1.8690 1.2306 -0.0215 1546TIP3 OH221681 3.473 3.035 5.770 -0.3724 -0.1111 0.4970 1546TIP3 H121682 3.425 2.958 5.802 0.6080 -0.2069 1.8414 1546TIP3 H221683 3.474 3.026 5.675 -1.5016 -1.0019 0.5496 1547TIP3 OH221684 4.459 5.864 6.777 0.8807 0.0609 -0.1698 1547TIP3 H121685 4.485 5.796 6.715 1.5635 0.7043 -0.5948 1547TIP3 H221686 4.537 5.879 6.830 0.2906 -0.5338 0.9272 1548TIP3 OH221687 6.118 0.454 1.468 -0.9346 0.0270 0.6410 1548TIP3 H121688 6.132 0.400 1.390 -0.7697 -1.0171 1.3740 1548TIP3 H221689 6.165 0.536 1.449 -1.4517 0.0476 -0.6143 1549TIP3 OH221690 4.567 2.604 7.468 0.6255 0.5421 -0.3251 1549TIP3 H121691 4.657 2.634 7.452 0.9379 -0.2433 -0.0743 1549TIP3 H221692 4.565 2.583 0.036 1.8751 -4.7291 -1.1847 1550TIP3 OH221693 2.356 2.879 5.352 -0.3515 -0.3762 0.2938 1550TIP3 H121694 2.321 2.886 5.263 0.7100 -1.8566 -0.2945 1550TIP3 H221695 2.280 2.891 5.409 -1.3914 -1.1304 -0.8688 1551TIP3 OH221696 2.843 4.278 6.168 -0.4074 0.0896 0.7429 1551TIP3 H121697 2.937 4.257 6.167 -0.4450 -0.0815 0.8119 1551TIP3 H221698 2.800 4.197 6.142 -0.5113 0.3154 0.1970 1552TIP3 OH221699 4.553 3.181 1.166 0.2214 -0.1303 0.1876 1552TIP3 H121700 4.623 3.245 1.153 0.5328 -0.1682 1.5729 1552TIP3 H221701 4.496 3.193 1.090 0.3596 1.6747 0.3392 1553TIP3 OH221702 3.280 3.907 6.081 0.1271 0.1749 0.0195 1553TIP3 H121703 3.220 3.934 6.151 -1.6123 -1.0806 -0.9138 1553TIP3 H221704 3.335 3.841 6.120 -0.1212 0.2482 0.4990 1554TIP3 OH221705 1.256 3.902 0.887 -0.1901 -0.5164 0.4832 1554TIP3 H121706 1.241 3.997 0.893 -0.2728 -0.5716 1.2239 1554TIP3 H221707 1.200 3.873 0.815 -2.3582 -0.4486 2.0623 1555TIP3 OH221708 3.938 4.671 1.533 0.1801 0.0994 0.4288 1555TIP3 H121709 4.003 4.701 1.596 -0.3813 0.5824 0.7898 1555TIP3 H221710 3.924 4.579 1.555 1.5189 -0.3023 -0.3409 1556TIP3 OH221711 5.871 0.019 6.068 -0.0081 -0.0008 -0.2622 1556TIP3 H121712 5.827 0.062 5.994 1.8421 1.0684 -0.8035 1556TIP3 H221713 5.800 6.489 6.130 -1.0842 3.2908 -0.2538 1557TIP3 OH221714 3.982 0.706 0.959 0.1143 -0.0891 0.4356 1557TIP3 H121715 4.039 0.764 0.908 -0.4675 -1.5712 -2.0587 1557TIP3 H221716 3.926 0.766 1.009 1.1627 1.4391 -0.1392 1558TIP3 OH221717 6.053 0.942 6.526 0.1538 0.0160 0.3080 1558TIP3 H121718 6.035 0.981 6.612 -2.2656 0.1522 -0.2050 1558TIP3 H221719 6.043 0.848 6.539 0.9341 -0.0690 0.3910 1559TIP3 OH221720 2.321 1.546 6.447 0.1966 -0.3542 0.4543 1559TIP3 H121721 2.231 1.513 6.447 0.1659 -0.2697 0.7965 1559TIP3 H221722 2.373 1.472 6.478 0.4185 -0.8597 -1.0279 1560TIP3 OH221723 4.547 5.306 0.550 -0.0424 0.3245 0.1337 1560TIP3 H121724 4.535 5.261 0.633 -1.0946 -1.9335 -1.1261 1560TIP3 H221725 4.465 5.291 0.503 1.2631 -0.3208 -2.0897 1561TIP3 OH221726 0.591 5.550 5.454 0.4974 -0.2496 -0.1073 1561TIP3 H121727 0.606 5.475 5.396 0.5112 0.1813 -0.6775 1561TIP3 H221728 0.601 5.626 5.397 -1.5153 0.1380 0.0019 1562TIP3 OH221729 1.243 4.880 5.744 -0.0364 -0.0611 -0.1995 1562TIP3 H121730 1.252 4.964 5.698 1.6335 0.0805 0.3046 1562TIP3 H221731 1.241 4.814 5.675 -1.8672 0.3953 -0.6296 1563TIP3 OH221732 3.142 2.764 6.634 -0.2523 1.3531 -0.0263 1563TIP3 H121733 3.227 2.747 6.592 -0.7075 -0.2959 -0.3606 1563TIP3 H221734 3.164 2.777 6.726 0.2337 -1.3394 0.3239 1564TIP3 OH221735 3.033 1.310 0.279 -0.3093 -0.2844 -0.1859 1564TIP3 H121736 2.956 1.269 0.239 0.6567 -1.5076 -0.8740 1564TIP3 H221737 3.006 1.400 0.296 -1.1924 -0.0637 -2.4340 1565TIP3 OH221738 0.924 5.428 6.053 -0.0030 0.3389 0.1048 1565TIP3 H121739 0.930 5.369 6.128 0.3348 0.2705 0.0251 1565TIP3 H221740 0.908 5.514 6.092 -3.5914 -0.2004 0.1371 1566TIP3 OH221741 3.541 5.672 0.530 -0.3492 -0.1619 -0.0745 1566TIP3 H121742 3.453 5.703 0.509 0.4440 0.9710 -2.0277 1566TIP3 H221743 3.575 5.638 0.447 1.2076 -0.1929 0.5359 1567TIP3 OH221744 5.193 1.162 0.229 0.0145 -0.0016 -0.4367 1567TIP3 H121745 5.105 1.186 0.200 -0.5392 0.5951 1.5735 1567TIP3 H221746 5.251 1.212 0.171 -0.9900 0.5148 -1.0401 1568TIP3 OH221747 2.602 1.172 7.324 0.4706 -0.4208 0.1034 1568TIP3 H121748 2.574 1.171 7.232 1.1592 1.4391 -0.1628 1568TIP3 H221749 2.621 1.080 7.344 0.1300 -0.8895 -1.5437 1569TIP3 OH221750 1.404 5.964 0.845 -0.0755 0.3333 -0.1375 1569TIP3 H121751 1.327 6.005 0.884 -1.3127 -1.9655 0.0078 1569TIP3 H221752 1.467 5.960 0.917 -0.3564 0.8983 0.1553 1570TIP3 OH221753 0.495 6.010 1.746 0.3911 -0.3063 -0.1020 1570TIP3 H121754 0.571 6.040 1.797 -1.1814 1.9004 1.1667 1570TIP3 H221755 0.486 6.075 1.676 -0.5555 -0.2941 0.0188 1571TIP3 OH221756 3.014 3.563 1.975 -0.0223 0.7736 0.3110 1571TIP3 H121757 3.099 3.520 1.985 0.2842 1.3961 0.3921 1571TIP3 H221758 2.953 3.491 1.961 0.7449 0.3941 -1.4297 1572TIP3 OH221759 5.414 6.068 0.068 -0.0424 0.1450 0.2066 1572TIP3 H121760 5.426 6.065 7.498 -0.5095 0.7740 0.1211 1572TIP3 H221761 5.374 5.984 0.089 0.0939 -0.0129 -0.1517 1573TIP3 OH221762 4.249 2.166 7.334 0.0644 0.2978 0.0712 1573TIP3 H121763 4.313 2.185 7.402 -0.6860 -2.4185 1.6974 1573TIP3 H221764 4.169 2.210 7.363 0.0178 -0.0089 0.4123 1574TIP3 OH221765 1.581 0.964 6.575 0.2456 0.3879 0.7656 1574TIP3 H121766 1.490 0.948 6.549 -0.6432 -0.6054 4.0347 1574TIP3 H221767 1.574 1.013 6.657 2.5800 -1.4412 2.1885 1575TIP3 OH221768 2.530 1.736 7.433 -0.4711 -0.4718 -0.5426 1575TIP3 H121769 2.460 1.762 7.493 0.5713 0.3103 0.3719 1575TIP3 H221770 2.602 1.709 7.489 0.2609 -0.4692 -1.4505 1576TIP3 OH221771 5.292 2.300 0.044 0.3825 0.1239 -0.5046 1576TIP3 H121772 5.243 2.222 0.018 0.7564 -1.1357 2.2331 1576TIP3 H221773 5.371 2.298 7.515 1.2714 -2.4872 0.7032 1577TIP3 OH221774 4.234 3.807 6.820 -0.1070 0.1589 -0.0227 1577TIP3 H121775 4.166 3.746 6.792 -0.1826 0.6907 -1.0473 1577TIP3 H221776 4.263 3.850 6.739 0.3388 1.0744 0.6017 1578TIP3 OH221777 2.702 5.987 0.092 -0.1206 0.4965 0.4132 1578TIP3 H121778 2.751 6.042 0.031 2.0624 -1.0103 0.6814 1578TIP3 H221779 2.767 5.924 0.124 -2.2753 -1.6523 0.8015 1579TIP3 OH221780 5.823 6.369 1.863 -0.1334 -0.3788 0.4232 1579TIP3 H121781 5.736 6.397 1.891 0.0207 -0.2483 0.7835 1579TIP3 H221782 5.829 6.395 1.771 -0.3500 -0.0903 0.4896 1580TIP3 OH221783 1.429 0.508 6.444 0.6325 0.2366 -0.1077 1580TIP3 H121784 1.384 0.459 6.375 -0.8346 1.1707 0.1559 1580TIP3 H221785 1.445 0.594 6.404 -1.1380 1.1311 1.0113 1581TIP3 OH221786 4.723 2.253 1.399 0.0323 0.2026 -0.0646 1581TIP3 H121787 4.643 2.237 1.449 0.0037 2.4232 0.7189 1581TIP3 H221788 4.783 2.184 1.427 -2.0015 -2.5072 -1.8264 1582TIP3 OH221789 4.452 6.121 0.936 -0.5862 0.4656 -0.1012 1582TIP3 H121790 4.500 6.063 0.995 -1.9497 -0.0728 0.5196 1582TIP3 H221791 4.520 6.162 0.882 0.5797 -0.0659 0.9097 1583TIP3 OH221792 1.858 0.378 0.801 -0.4558 0.0570 -0.0952 1583TIP3 H121793 1.846 0.424 0.884 0.8819 -0.9734 0.6977 1583TIP3 H221794 1.926 0.314 0.818 0.4738 0.3836 -2.2232 1584TIP3 OH221795 3.953 1.412 7.185 -0.0559 -0.3023 -0.2933 1584TIP3 H121796 4.010 1.375 7.253 -0.6687 1.4355 1.2452 1584TIP3 H221797 4.011 1.426 7.110 0.5067 -2.8385 -0.4154 1585TIP3 OH221798 0.697 4.227 1.221 0.3305 -0.0114 0.0171 1585TIP3 H121799 0.625 4.222 1.284 0.0166 1.6085 -0.1629 1585TIP3 H221800 0.665 4.178 1.145 -0.0260 -0.4247 0.4232 1586TIP3 OH221801 6.409 1.173 1.468 0.4677 -0.4015 0.2777 1586TIP3 H121802 6.355 1.126 1.532 0.1951 -1.5985 -0.7758 1586TIP3 H221803 0.009 1.164 1.501 0.1892 0.2763 1.2466 1587TIP3 OH221804 3.682 4.170 0.968 -0.5556 0.1362 -0.0637 1587TIP3 H121805 3.610 4.140 0.912 1.0307 -2.4209 -0.9099 1587TIP3 H221806 3.666 4.263 0.980 -1.6702 0.6008 -3.8447 1588TIP3 OH221807 4.378 3.815 7.502 0.9016 0.1824 -0.4595 1588TIP3 H121808 4.289 3.791 7.477 0.7277 1.8206 -1.5320 1588TIP3 H221809 4.412 3.737 0.020 -1.5414 -0.0046 1.3575 1589TIP3 OH221810 4.489 0.728 0.643 0.3244 0.2544 0.4951 1589TIP3 H121811 4.531 0.814 0.641 -0.5884 0.7051 0.2160 1589TIP3 H221812 4.436 0.728 0.723 0.2863 -0.0282 0.4724 1590TIP3 OH221813 0.861 2.687 1.309 0.1374 -0.0260 -0.0225 1590TIP3 H121814 0.820 2.731 1.384 -0.9723 1.9112 -1.6655 1590TIP3 H221815 0.948 2.661 1.342 -0.2749 0.8036 1.9046 1591TIP3 OH221816 0.625 3.589 1.537 0.2167 0.2957 -0.0220 1591TIP3 H121817 0.547 3.572 1.484 -0.0660 0.0441 0.4678 1591TIP3 H221818 0.698 3.578 1.476 0.0061 -1.7927 0.0247 1592TIP3 OH221819 2.163 1.587 0.736 0.2732 0.0139 -0.0688 1592TIP3 H121820 2.179 1.641 0.814 1.6375 0.1960 -0.4668 1592TIP3 H221821 2.153 1.650 0.665 0.6314 -0.2158 -0.3210 1593TIP3 OH221822 3.590 4.971 6.104 0.3803 0.2089 0.4999 1593TIP3 H121823 3.661 4.911 6.081 0.6153 0.2121 1.1904 1593TIP3 H221824 3.542 4.984 6.022 1.4883 0.6192 -0.1077 1594TIP3 OH221825 3.587 5.571 6.113 -0.1469 -0.0955 0.2263 1594TIP3 H121826 3.494 5.553 6.122 -0.1672 -0.5572 -0.8693 1594TIP3 H221827 3.609 5.547 6.023 0.6360 1.8005 -0.1450 1595TIP3 OH221828 3.592 1.661 6.992 -0.4055 -0.2771 0.1103 1595TIP3 H121829 3.588 1.670 7.087 0.1017 1.1789 0.0184 1595TIP3 H221830 3.685 1.648 6.973 -0.4602 -0.2048 -0.2091 1596TIP3 OH221831 4.275 1.285 7.016 0.0067 -0.6120 -0.3391 1596TIP3 H121832 4.263 1.234 6.936 -0.4308 -0.3593 -0.4370 1596TIP3 H221833 4.233 1.232 7.084 -1.4226 0.1102 -0.6239 1597TIP3 OH221834 1.454 6.381 0.333 0.5650 0.1314 -0.8579 1597TIP3 H121835 1.550 6.378 0.335 0.5654 0.2073 0.8355 1597TIP3 H221836 1.429 6.302 0.286 1.4435 0.3632 -1.7773 1598TIP3 OH221837 0.246 4.579 6.210 -0.7253 -0.0120 0.2850 1598TIP3 H121838 0.200 4.500 6.181 -1.8859 0.5312 0.5844 1598TIP3 H221839 0.214 4.648 6.153 -0.1457 0.3557 0.3958 1599TIP3 OH221840 1.046 2.471 6.569 -0.3212 -0.6181 0.3789 1599TIP3 H121841 1.012 2.552 6.607 -1.0877 -0.3230 -0.8645 1599TIP3 H221842 1.050 2.489 6.475 3.4565 -0.6056 0.4135 1600TIP3 OH221843 3.112 4.028 6.571 0.3807 0.0812 0.3103 1600TIP3 H121844 3.172 4.103 6.577 0.0328 0.2751 3.2273 1600TIP3 H221845 3.169 3.952 6.578 0.6544 0.0350 -1.8058 1601TIP3 OH221846 4.580 0.958 1.232 0.1788 0.0448 -0.4810 1601TIP3 H121847 4.552 0.994 1.316 1.0123 0.8457 -0.5402 1601TIP3 H221848 4.675 0.965 1.232 0.2851 -1.1060 -0.9792 1602TIP3 OH221849 4.441 5.088 1.124 0.3027 0.4031 -0.3752 1602TIP3 H121850 4.437 5.033 1.202 -0.6591 1.4720 0.3686 1602TIP3 H221851 4.522 5.062 1.080 0.6462 -0.5166 0.7509 1603TIP3 OH221852 4.575 4.083 6.823 -0.3112 -0.0827 -0.1885 1603TIP3 H121853 4.596 4.056 6.913 -0.7604 3.5744 1.1912 1603TIP3 H221854 4.659 4.110 6.786 -0.1303 -1.5707 -0.9371 1604TIP3 OH221855 1.941 6.041 1.580 -1.0227 0.0533 0.0542 1604TIP3 H121856 1.896 5.960 1.602 0.2090 -1.1095 -1.4568 1604TIP3 H221857 2.031 6.014 1.563 -0.6401 1.7081 -0.7233 1605TIP3 OH221858 4.631 5.531 0.252 -0.4944 -0.2049 0.5497 1605TIP3 H121859 4.669 5.619 0.263 -0.5023 -0.3502 1.9413 1605TIP3 H221860 4.664 5.482 0.327 2.0371 -2.3555 -1.7702 1606TIP3 OH221861 0.144 2.961 1.811 0.9099 -0.3741 1.0507 1606TIP3 H121862 0.059 3.002 1.825 0.1910 -1.6928 0.6367 1606TIP3 H221863 0.165 2.920 1.895 0.8670 -0.5575 0.9704 1607TIP3 OH221864 2.753 6.077 6.290 0.2240 -0.0776 -0.3026 1607TIP3 H121865 2.802 6.050 6.212 0.6091 0.5068 -0.2699 1607TIP3 H221866 2.726 6.167 6.272 -0.3985 -0.2168 -0.1013 1608TIP3 OH221867 3.707 2.658 5.678 0.9054 0.5800 0.2978 1608TIP3 H121868 3.786 2.710 5.694 0.9887 0.6788 -0.3812 1608TIP3 H221869 3.726 2.611 5.597 1.2890 -1.4275 1.4840 1609TIP3 OH221870 2.013 3.806 6.034 0.1600 -0.0419 -0.0623 1609TIP3 H121871 1.928 3.775 6.066 1.3640 -3.7044 0.0241 1609TIP3 H221872 2.006 3.801 5.939 1.6566 -5.6031 -0.2160 1610TIP3 OH221873 1.862 3.251 0.945 0.5305 0.1010 -0.9446 1610TIP3 H121874 1.835 3.342 0.936 -0.6085 0.0323 1.1388 1610TIP3 H221875 1.780 3.203 0.957 1.1507 -1.1281 -1.4492 1611TIP3 OH221876 5.356 1.462 5.557 0.3176 -0.0370 -0.5896 1611TIP3 H121877 5.359 1.519 5.634 0.2622 0.0525 -0.6536 1611TIP3 H221878 5.339 1.521 5.484 -1.8146 -0.3207 -0.4117 1612TIP3 OH221879 1.130 6.286 0.741 0.5259 -0.2492 0.1986 1612TIP3 H121880 1.105 6.378 0.735 -0.0678 -0.4497 -0.5395 1612TIP3 H221881 1.219 6.283 0.706 -0.2413 -0.2719 -1.8782 1613TIP3 OH221882 1.778 2.398 1.228 -0.0967 -0.1629 -0.2417 1613TIP3 H121883 1.726 2.416 1.150 -1.1140 -1.9274 -0.0365 1613TIP3 H221884 1.851 2.344 1.196 -0.8944 -1.4861 0.0575 1614TIP3 OH221885 3.658 2.171 6.753 -0.4866 -0.3986 0.2891 1614TIP3 H121886 3.695 2.089 6.788 2.9671 0.8900 0.0589 1614TIP3 H221887 3.621 2.215 6.830 -0.5922 -1.2901 0.7621 1615TIP3 OH221888 4.325 2.350 1.761 -0.0425 -0.0497 0.7958 1615TIP3 H121889 4.304 2.288 1.831 -1.0088 1.2791 1.7348 1615TIP3 H221890 4.420 2.361 1.766 0.1518 -1.4324 0.5979 1616TIP3 OH221891 5.211 1.489 6.203 -0.1581 0.2631 -0.0020 1616TIP3 H121892 5.142 1.545 6.170 0.1300 1.4971 1.4080 1616TIP3 H221893 5.264 1.468 6.126 -1.1879 0.5831 -0.8149 1617TIP3 OH221894 4.081 3.087 6.115 0.3447 0.1810 0.0377 1617TIP3 H121895 4.060 3.012 6.170 -2.4865 0.6995 -0.2126 1617TIP3 H221896 4.159 3.126 6.156 0.4981 -1.5380 1.4875 1618TIP3 OH221897 5.957 0.869 6.193 0.4908 -0.5112 -0.2190 1618TIP3 H121898 5.939 0.805 6.124 -1.3654 -0.5684 0.2656 1618TIP3 H221899 5.883 0.930 6.189 0.1604 -0.6943 1.8926 1619TIP3 OH221900 0.972 0.555 7.231 0.0586 0.0221 -0.5374 1619TIP3 H121901 1.025 0.578 7.307 -1.1665 -2.8912 1.3587 1619TIP3 H221902 1.024 0.492 7.183 -0.6164 -0.9431 -0.0380 1620TIP3 OH221903 1.780 2.881 1.857 -0.0599 -0.1683 0.2658 1620TIP3 H121904 1.874 2.867 1.858 -0.0563 -0.1351 0.9277 1620TIP3 H221905 1.744 2.798 1.827 0.2151 0.1076 -0.8767 1621TIP3 OH221906 0.361 4.192 0.099 -0.3738 -0.0012 -0.1006 1621TIP3 H121907 0.359 4.283 0.070 -1.1020 0.3009 0.8209 1621TIP3 H221908 0.391 4.143 0.023 0.0700 1.0127 -0.6020 1622TIP3 OH221909 3.234 3.265 0.473 -0.1664 -0.3046 0.4933 1622TIP3 H121910 3.315 3.309 0.447 0.1478 -0.8334 0.5526 1622TIP3 H221911 3.251 3.173 0.454 -1.3998 -0.2395 -1.1770 1623TIP3 OH221912 3.401 3.915 6.404 -0.0815 -0.0931 -0.0817 1623TIP3 H121913 3.414 3.839 6.461 0.3380 0.2652 0.3060 1623TIP3 H221914 3.474 3.973 6.424 -1.9576 1.7998 1.8490 1624TIP3 OH221915 3.452 2.035 7.427 0.0346 0.1477 -0.3735 1624TIP3 H121916 3.369 2.078 7.446 0.3121 0.0645 1.1633 1624TIP3 H221917 3.429 1.943 7.415 -0.4470 0.5401 -2.8317 1625TIP3 OH221918 0.411 3.552 1.175 -0.0832 -0.0476 0.4202 1625TIP3 H121919 0.353 3.483 1.143 -1.3500 -0.0948 2.6397 1625TIP3 H221920 0.355 3.630 1.181 0.6521 0.4890 0.4946 1626TIP3 OH221921 4.639 1.357 1.452 -0.1004 0.1947 0.0643 1626TIP3 H121922 4.627 1.305 1.531 -0.4141 0.7320 0.3750 1626TIP3 H221923 4.589 1.437 1.468 0.3150 0.5588 -0.4381 1627TIP3 OH221924 3.760 0.211 7.011 -0.0035 0.1692 -0.2391 1627TIP3 H121925 3.768 0.116 7.008 -0.2532 0.1042 0.8379 1627TIP3 H221926 3.667 0.227 7.024 0.3082 0.4748 1.9124 1628TIP3 OH221927 3.825 2.956 7.447 -0.4426 -0.5140 0.0768 1628TIP3 H121928 3.918 2.965 7.429 -0.6623 2.3226 -0.1354 1628TIP3 H221929 3.783 2.960 7.361 -0.8539 0.7107 0.3159 1629TIP3 OH221930 0.447 5.799 5.677 0.2771 -0.4098 0.5414 1629TIP3 H121931 0.455 5.846 5.594 -3.5499 0.4110 0.4630 1629TIP3 H221932 0.394 5.857 5.732 1.6194 -1.5031 3.1586 1630TIP3 OH221933 1.373 2.016 1.065 0.4555 -0.7281 -0.1736 1630TIP3 H121934 1.440 1.980 1.123 0.1986 -2.0338 -0.6491 1630TIP3 H221935 1.363 2.107 1.093 3.1466 -0.1873 -0.7367 1631TIP3 OH221936 2.932 1.698 6.535 -0.2536 -0.2706 0.0973 1631TIP3 H121937 2.841 1.702 6.564 -0.2175 2.0070 0.0390 1631TIP3 H221938 2.928 1.667 6.445 -0.9002 -0.7764 0.2941 1632TIP3 OH221939 3.777 0.288 0.490 -0.4612 0.3178 0.1434 1632TIP3 H121940 3.697 0.253 0.450 -0.9892 0.8289 0.7416 1632TIP3 H221941 3.809 0.217 0.545 -0.0390 -0.1857 -0.7199 1633TIP3 OH221942 0.203 1.976 6.761 0.0034 0.5891 0.7992 1633TIP3 H121943 0.200 1.994 6.855 0.5989 1.6217 0.6327 1633TIP3 H221944 0.295 1.954 6.744 -0.2839 -0.4992 0.6105 1634TIP3 OH221945 2.026 4.868 6.357 -0.1440 -0.0426 0.3897 1634TIP3 H121946 2.005 4.780 6.387 1.1406 -0.4109 0.2887 1634TIP3 H221947 2.080 4.905 6.427 -0.6733 0.6803 0.4333 1635TIP3 OH221948 5.060 4.619 6.911 0.8632 -0.0043 0.2986 1635TIP3 H121949 5.082 4.647 6.999 1.7181 -0.6478 0.2975 1635TIP3 H221950 5.012 4.537 6.923 0.2122 0.3532 0.1997 1636TIP3 OH221951 0.797 2.088 7.397 -0.5906 -0.0442 0.2566 1636TIP3 H121952 0.731 2.121 7.459 -0.3713 1.0004 -0.0412 1636TIP3 H221953 0.881 2.108 7.438 -0.4477 0.2662 -0.1783 1637TIP3 OH221954 1.392 1.824 5.473 0.4096 0.7412 0.2736 1637TIP3 H121955 1.405 1.817 5.378 -0.7099 -0.1874 0.1799 1637TIP3 H221956 1.420 1.740 5.508 -0.5785 0.5442 0.6041 1638TIP3 OH221957 6.302 5.999 0.160 0.1103 0.1596 0.1496 1638TIP3 H121958 6.364 6.071 0.154 -0.7227 0.8715 -0.1525 1638TIP3 H221959 6.304 5.973 0.253 0.5739 0.4294 0.2130 1639TIP3 OH221960 2.812 4.503 6.322 -0.0578 0.4455 0.0540 1639TIP3 H121961 2.898 4.516 6.361 -0.5015 -0.6288 1.4668 1639TIP3 H221962 2.823 4.428 6.264 -0.2362 -0.3162 0.9759 1640TIP3 OH221963 5.831 4.904 7.179 -0.3637 -0.0611 0.0872 1640TIP3 H121964 5.813 4.949 7.262 -0.5815 -1.4608 0.8347 1640TIP3 H221965 5.806 4.813 7.196 -0.6879 -0.3170 -1.6199 1641TIP3 OH221966 1.657 4.748 6.517 0.2381 0.5136 -0.0845 1641TIP3 H121967 1.700 4.777 6.598 -0.1297 -0.8259 0.6270 1641TIP3 H221968 1.570 4.788 6.521 -0.4900 -1.1160 1.1967 1642TIP3 OH221969 4.840 1.264 1.862 0.3846 -0.1505 -0.3242 1642TIP3 H121970 4.902 1.322 1.817 0.6054 0.3649 0.6022 1642TIP3 H221971 4.889 1.183 1.877 0.2108 -0.4372 -1.2561 1643TIP3 OH221972 2.912 0.580 6.333 -0.3696 0.3685 0.0002 1643TIP3 H121973 2.987 0.639 6.327 -0.7938 0.8554 -0.6817 1643TIP3 H221974 2.919 0.524 6.256 -0.9603 0.7414 -0.3376 1644TIP3 OH221975 5.977 6.263 5.769 0.3301 -0.6426 0.6939 1644TIP3 H121976 5.892 6.271 5.726 1.0522 1.1231 -0.5117 1644TIP3 H221977 6.020 6.190 5.725 0.4974 0.2404 -0.6526 1645TIP3 OH221978 0.371 1.638 0.245 0.5427 0.1550 0.5447 1645TIP3 H121979 0.385 1.666 0.336 -0.1398 1.3617 0.3038 1645TIP3 H221980 0.337 1.549 0.253 1.2150 -0.0318 1.4347 1646TIP3 OH221981 4.714 0.126 7.431 0.0598 0.2289 0.2258 1646TIP3 H121982 4.760 0.163 7.355 1.4244 -0.9938 0.4181 1646TIP3 H221983 4.676 0.202 7.475 1.7939 1.3112 -0.0366 1647TIP3 OH221984 3.285 0.730 7.422 0.1168 -0.1916 0.3047 1647TIP3 H121985 3.272 0.795 7.353 0.0409 -1.5849 -1.0305 1647TIP3 H221986 3.225 0.757 7.491 0.4260 1.4127 -0.0074 1648TIP3 OH221987 3.583 4.899 0.479 -0.0365 0.1712 -0.5844 1648TIP3 H121988 3.585 4.943 0.394 0.5056 2.6490 0.5972 1648TIP3 H221989 3.599 4.807 0.460 0.0099 0.6519 -3.1500 1649TIP3 OH221990 3.326 0.609 6.692 -0.2422 0.1249 0.0697 1649TIP3 H121991 3.372 0.530 6.720 -0.4544 0.3502 1.0929 1649TIP3 H221992 3.392 0.662 6.648 -0.3886 -1.2052 -1.9093 1650TIP3 OH221993 2.077 4.858 0.999 -0.0525 0.4238 -0.4345 1650TIP3 H121994 2.093 4.931 0.939 -2.2315 1.9685 0.7515 1650TIP3 H221995 1.983 4.860 1.016 -0.0881 -2.2829 0.1748 1651TIP3 OH221996 1.096 1.450 7.335 -0.1018 -0.6480 0.3762 1651TIP3 H121997 1.002 1.434 7.337 -0.3937 0.9321 1.1183 1651TIP3 H221998 1.125 1.417 7.250 -1.5384 -0.0656 -0.3734 1652TIP3 OH221999 3.663 4.547 6.649 0.0514 -0.0417 -0.0072 1652TIP3 H122000 3.709 4.507 6.723 -0.9958 -0.5200 0.4045 1652TIP3 H222001 3.590 4.595 6.689 -0.9609 -0.9007 -0.7599 1653TIP3 OH222002 5.255 5.086 7.366 0.3030 -0.3631 -0.0355 1653TIP3 H122003 5.345 5.117 7.357 0.3445 -0.4270 0.1416 1653TIP3 H222004 5.238 5.091 7.460 0.4660 -1.3009 0.0509 1654TIP3 OH222005 2.136 0.958 6.177 0.5293 -0.2096 0.5974 1654TIP3 H122006 2.164 1.025 6.239 -0.0104 -0.0918 0.7177 1654TIP3 H222007 2.093 0.891 6.231 -1.4716 0.6873 0.2151 1655TIP3 OH222008 5.865 3.466 6.472 -0.1420 0.1941 -0.1516 1655TIP3 H122009 5.810 3.389 6.487 0.9931 -0.6542 -0.2555 1655TIP3 H222010 5.889 3.496 6.560 -0.6312 0.4702 -0.1101 1656TIP3 OH222011 1.185 5.425 7.230 -0.3372 -0.4648 0.7722 1656TIP3 H122012 1.124 5.459 7.295 -0.8764 1.9337 -0.8629 1656TIP3 H222013 1.249 5.495 7.218 -0.4884 -0.6437 -1.5439 1657TIP3 OH222014 6.297 2.842 1.564 -0.3541 -0.3540 -0.0317 1657TIP3 H122015 6.330 2.923 1.604 1.7024 -1.3404 0.3977 1657TIP3 H222016 6.215 2.868 1.521 0.9167 2.2582 -1.0614 1658TIP3 OH222017 1.322 5.358 7.468 -0.0473 0.2189 0.2594 1658TIP3 H122018 1.364 5.324 7.390 -0.5344 2.3140 -0.9892 1658TIP3 H222019 1.239 5.310 7.474 -0.2765 0.4673 -0.8663 1659TIP3 OH222020 2.054 2.377 6.834 0.2780 0.8200 0.4481 1659TIP3 H122021 2.024 2.466 6.854 0.7218 1.2938 -0.9245 1659TIP3 H222022 2.049 2.371 6.739 -1.0958 -1.1298 0.5945 1660TIP3 OH222023 1.810 2.040 1.378 -0.2009 0.0244 -0.7932 1660TIP3 H122024 1.747 2.112 1.376 0.4340 0.5869 -0.8633 1660TIP3 H222025 1.889 2.078 1.416 0.2316 -0.5629 -1.0844 1661TIP3 OH222026 0.689 4.892 1.446 -0.2320 0.2101 0.1575 1661TIP3 H122027 0.653 4.978 1.463 -0.6225 -0.0453 0.6337 1661TIP3 H222028 0.712 4.894 1.353 -0.4451 0.7479 0.1127 1662TIP3 OH222029 0.756 5.632 6.433 0.4870 0.3114 0.5436 1662TIP3 H122030 0.831 5.608 6.488 0.2467 -0.5855 0.5029 1662TIP3 H222031 0.684 5.578 6.467 -0.2391 1.4432 0.8275 1663TIP3 OH222032 3.447 4.558 6.204 0.0808 -0.4509 -0.3681 1663TIP3 H122033 3.436 4.564 6.109 -0.8888 0.9242 -0.1973 1663TIP3 H222034 3.541 4.544 6.216 1.0199 3.6431 -1.4524 1664TIP3 OH222035 0.347 5.573 0.203 -0.5479 0.4334 0.8893 1664TIP3 H122036 0.275 5.602 0.259 -0.9824 0.1258 0.4930 1664TIP3 H222037 0.308 5.560 0.117 0.1356 0.9875 0.4835 1665TIP3 OH222038 2.125 6.254 1.663 -0.4869 -0.4410 0.0729 1665TIP3 H122039 2.207 6.208 1.642 0.0699 1.1344 -1.4799 1665TIP3 H222040 2.057 6.200 1.625 0.3086 0.8868 -3.7276 1666TIP3 OH222041 3.655 4.385 2.369 0.4847 -0.2503 -0.3794 1666TIP3 H122042 3.712 4.360 2.295 0.1710 0.7397 -0.9654 1666TIP3 H222043 3.699 4.460 2.409 -0.3662 0.4951 -0.8085 1667TIP3 OH222044 0.329 3.492 6.461 0.2189 -0.5514 -0.0720 1667TIP3 H122045 0.323 3.400 6.484 4.4274 -0.8898 0.4559 1667TIP3 H222046 0.339 3.492 6.366 0.5897 -0.6557 -0.0318 1668TIP3 OH222047 4.490 3.792 0.942 -0.5721 -0.3729 -0.4262 1668TIP3 H122048 4.555 3.759 0.880 0.6724 1.8107 -0.3623 1668TIP3 H222049 4.539 3.810 1.022 -1.7273 -0.9422 0.4452 1669TIP3 OH222050 3.440 2.216 6.513 -0.3871 -0.0009 0.0783 1669TIP3 H122051 3.449 2.147 6.578 -0.1158 -0.8114 -0.7976 1669TIP3 H222052 3.348 2.212 6.486 -0.8177 1.1382 1.2501 1670TIP3 OH222053 0.331 5.508 6.210 0.0425 0.6319 -0.1641 1670TIP3 H122054 0.295 5.580 6.159 -0.2458 0.7722 0.2304 1670TIP3 H222055 0.417 5.492 6.172 0.3987 1.6384 0.1757 1671TIP3 OH222056 0.353 4.158 6.301 -0.3285 0.2195 0.1602 1671TIP3 H122057 0.279 4.103 6.328 0.0399 -0.3495 0.0322 1671TIP3 H222058 0.428 4.099 6.302 0.2958 1.0154 1.1657 1672TIP3 OH222059 0.847 5.852 5.888 0.6976 -0.1543 -0.1239 1672TIP3 H122060 0.941 5.848 5.867 0.3932 0.2582 -1.6964 1672TIP3 H222061 0.804 5.824 5.807 -0.5735 1.3854 -0.0234 1673TIP3 OH222062 4.914 0.007 6.962 -0.3310 -0.4754 -0.0956 1673TIP3 H122063 4.929 6.410 6.924 0.0915 -0.2457 -0.4542 1673TIP3 H222064 5.001 0.043 6.977 -0.5027 -0.1228 0.0845 1674TIP3 OH222065 1.733 6.059 7.001 0.5545 0.0356 1.2595 1674TIP3 H122066 1.819 6.093 7.024 1.5533 -1.0110 -0.6766 1674TIP3 H222067 1.691 6.130 6.951 0.9949 -0.0715 0.7294 1675TIP3 OH222068 5.048 3.562 0.981 0.7369 0.2330 -0.1212 1675TIP3 H122069 5.128 3.521 1.012 0.2198 -1.0874 -0.4792 1675TIP3 H222070 4.989 3.560 1.056 0.4708 -0.3360 -0.3418 1676TIP3 OH222071 1.398 2.620 7.454 0.4116 0.0095 0.4159 1676TIP3 H122072 1.421 2.690 7.515 1.1261 -1.1187 1.4653 1676TIP3 H222073 1.430 2.652 7.369 -2.1506 2.3899 0.1669 1677TIP3 OH222074 6.193 1.633 6.851 -0.0362 -0.8049 0.0403 1677TIP3 H122075 6.136 1.703 6.818 -0.2463 -0.1213 1.7495 1677TIP3 H222076 6.210 1.578 6.775 0.9700 1.6504 -1.6518 1678TIP3 OH222077 3.387 0.163 7.207 0.3305 0.5303 0.3634 1678TIP3 H122078 3.310 0.118 7.242 1.1831 -0.5285 0.9447 1678TIP3 H222079 3.364 0.256 7.211 -0.3125 0.3344 2.0394 1679TIP3 OH222080 3.539 1.230 5.658 0.4071 -0.6176 -0.2870 1679TIP3 H122081 3.566 1.164 5.722 0.4054 -0.5167 -0.1803 1679TIP3 H222082 3.502 1.180 5.586 1.1135 -0.7719 -0.5502 1680TIP3 OH222083 4.656 4.332 1.096 0.0650 -0.0200 -0.7357 1680TIP3 H122084 4.725 4.334 1.029 -0.9281 1.4586 -1.7774 1680TIP3 H222085 4.607 4.252 1.078 1.8007 -1.3940 0.3763 1681TIP3 OH222086 1.416 2.202 6.779 -0.0251 0.0886 -0.3714 1681TIP3 H122087 1.354 2.275 6.783 1.2461 1.1530 2.1178 1681TIP3 H222088 1.464 2.218 6.698 -0.6342 1.2955 -0.5309 1682TIP3 OH222089 5.485 0.094 0.646 0.3087 0.4496 -0.0662 1682TIP3 H122090 5.544 0.146 0.591 2.8261 0.4718 2.3936 1682TIP3 H222091 5.502 0.004 0.619 -2.3616 0.5992 -2.7486 1683TIP3 OH222092 2.994 2.388 1.020 0.5647 -0.5497 0.7705 1683TIP3 H122093 3.027 2.304 1.052 1.5821 0.1110 1.5359 1683TIP3 H222094 2.973 2.438 1.099 2.9847 1.0627 0.5217 1684TIP3 OH222095 2.166 2.431 7.188 -0.2000 -0.6848 -0.4059 1684TIP3 H122096 2.091 2.453 7.243 0.7116 1.0049 0.2389 1684TIP3 H222097 2.142 2.463 7.101 0.1525 0.8528 0.0257 1685TIP3 OH222098 3.638 3.930 1.140 0.1561 0.1596 -0.1549 1685TIP3 H122099 3.701 3.862 1.115 0.1176 0.3617 -0.8209 1685TIP3 H222100 3.693 4.007 1.158 0.0400 0.6604 -1.8313 1686TIP3 OH222101 5.453 2.180 0.754 0.3975 -0.1766 -0.3069 1686TIP3 H122102 5.392 2.175 0.680 -0.2496 0.6460 0.1437 1686TIP3 H222103 5.452 2.093 0.793 -0.4341 -0.2034 -0.3716 1687TIP3 OH222104 1.960 2.317 5.559 -0.3097 -0.2821 0.0723 1687TIP3 H122105 2.042 2.272 5.541 -0.4536 -0.3721 -0.3687 1687TIP3 H222106 1.892 2.256 5.531 -0.5156 0.0005 -0.0489 1688TIP3 OH222107 2.601 1.704 5.917 0.5846 0.9135 0.0328 1688TIP3 H122108 2.629 1.746 5.998 1.3295 -0.9518 0.7918 1688TIP3 H222109 2.513 1.739 5.901 -0.4447 -0.1094 2.7460 1689TIP3 OH222110 5.798 4.288 6.107 -0.0687 -0.1567 -0.1246 1689TIP3 H122111 5.808 4.199 6.072 2.0176 -0.4224 0.9996 1689TIP3 H222112 5.819 4.345 6.033 -0.6131 -0.5856 -0.6262 1690TIP3 OH222113 1.904 1.518 2.106 -0.1690 0.1809 0.1618 1690TIP3 H122114 1.948 1.530 2.022 -0.9102 -0.1951 -0.2892 1690TIP3 H222115 1.906 1.423 2.121 2.5000 0.4065 1.9732 1691TIP3 OH222116 3.064 1.394 7.402 0.3436 -0.1755 0.0296 1691TIP3 H122117 3.101 1.412 7.488 1.3157 1.1317 -0.6313 1691TIP3 H222118 3.090 1.469 7.348 -0.0305 -1.0756 -1.4692 1692TIP3 OH222119 5.128 6.339 0.351 0.0843 0.2021 0.2602 1692TIP3 H122120 5.046 6.290 0.353 0.3732 -0.4163 -1.2533 1692TIP3 H222121 5.175 6.304 0.275 1.3632 1.1567 0.5712 1693TIP3 OH222122 2.754 0.772 6.718 0.0287 -0.1015 0.1467 1693TIP3 H122123 2.818 0.811 6.659 -0.8002 1.7494 0.4145 1693TIP3 H222124 2.799 0.764 6.802 0.7424 -1.3790 -0.3341 1694TIP3 OH222125 5.060 2.906 7.274 0.2208 -0.0232 0.1698 1694TIP3 H122126 5.047 2.974 7.341 1.8931 -0.4835 1.0184 1694TIP3 H222127 5.085 2.955 7.195 0.8766 0.3874 0.6225 1695TIP3 OH222128 3.031 1.898 0.175 0.2577 -0.0009 0.0884 1695TIP3 H122129 3.060 1.864 0.259 0.0223 1.5425 0.8190 1695TIP3 H222130 3.100 1.872 0.114 2.7516 2.5869 1.5775 1696TIP3 OH222131 0.804 6.201 1.433 0.0079 -0.4617 -0.2956 1696TIP3 H122132 0.895 6.185 1.456 0.0478 -1.1054 -0.8837 1696TIP3 H222133 0.799 6.184 1.339 -0.5659 0.2644 -0.4090 1697TIP3 OH222134 0.396 1.939 0.927 0.3056 0.0973 0.0412 1697TIP3 H122135 0.388 2.026 0.966 -1.6462 0.0691 -0.1873 1697TIP3 H222136 0.306 1.912 0.909 0.7581 -2.4091 1.0409 1698TIP3 OH222137 6.237 4.220 6.406 -0.1287 0.4800 -0.8011 1698TIP3 H122138 6.327 4.213 6.439 -1.2792 -1.9468 2.2046 1698TIP3 H222139 6.242 4.291 6.341 3.6988 1.1822 -0.0105 1699TIP3 OH222140 6.291 5.170 5.753 -0.4514 0.1273 -0.5099 1699TIP3 H122141 6.276 5.076 5.747 -0.0398 0.0403 -0.2349 1699TIP3 H222142 6.297 5.199 5.662 -1.8868 0.1154 -0.6252 1700TIP3 OH222143 2.216 2.164 7.102 -0.5687 -0.2993 0.2111 1700TIP3 H122144 2.217 2.253 7.137 -1.1133 -0.5126 0.7940 1700TIP3 H222145 2.255 2.111 7.172 0.2598 -0.4512 -0.3495 1701TIP3 OH222146 4.815 5.200 1.485 0.1776 0.0719 -0.0957 1701TIP3 H122147 4.781 5.183 1.572 -1.6120 -0.9303 -0.9243 1701TIP3 H222148 4.879 5.130 1.470 -0.3340 -0.4182 -0.0010 1702TIP3 OH222149 3.327 4.302 5.690 -0.0649 0.3762 0.5955 1702TIP3 H122150 3.343 4.209 5.705 3.0784 0.9873 1.9622 1702TIP3 H222151 3.284 4.305 5.605 -1.4584 -2.3610 1.0897 1703TIP3 OH222152 0.095 4.370 0.297 -0.4680 0.1908 0.3611 1703TIP3 H122153 0.117 4.389 0.206 -0.9389 0.1256 0.2312 1703TIP3 H222154 0.082 4.456 0.337 3.0663 0.4461 1.2525 1704TIP3 OH222155 0.096 2.217 6.709 -0.0045 -0.2876 -1.1254 1704TIP3 H122156 0.167 2.280 6.694 1.5618 -1.4919 0.6921 1704TIP3 H222157 0.141 2.133 6.717 -1.6242 -1.0849 0.1805 1705TIP3 OH222158 1.944 3.284 6.052 -0.7289 -0.0047 -0.0091 1705TIP3 H122159 1.885 3.333 5.994 -0.4965 -1.3157 -1.4378 1705TIP3 H222160 1.975 3.211 5.998 -1.4978 -2.0602 2.1527 1706TIP3 OH222161 3.089 4.948 1.781 -0.4796 -0.2222 0.1118 1706TIP3 H122162 3.179 4.958 1.812 0.8821 -0.5199 -3.3677 1706TIP3 H222163 3.057 4.869 1.826 -0.4744 1.8037 4.1792 1707TIP3 OH222164 6.035 4.869 6.520 -0.3368 0.0133 -0.3073 1707TIP3 H122165 6.015 4.789 6.471 0.1481 -1.0454 1.1532 1707TIP3 H222166 6.103 4.843 6.581 0.0744 1.6507 -0.0234 1708TIP3 OH222167 2.532 4.080 0.719 0.1293 0.3301 -0.3130 1708TIP3 H122168 2.540 4.067 0.814 -1.1509 -2.2484 -0.4830 1708TIP3 H222169 2.467 4.149 0.710 0.6333 0.9599 0.6711 1709TIP3 OH222170 1.806 3.320 7.093 -0.0491 0.5722 -0.6682 1709TIP3 H122171 1.812 3.415 7.094 -0.8985 0.6473 -1.4877 1709TIP3 H222172 1.730 3.301 7.038 -1.1906 -0.5295 1.1826 1710TIP3 OH222173 0.479 4.416 1.298 0.3795 -0.5248 -0.2740 1710TIP3 H122174 0.513 4.419 1.388 1.3669 -1.4757 -0.5900 1710TIP3 H222175 0.415 4.345 1.300 1.9523 -2.0265 -0.7844 1711TIP3 OH222176 0.957 4.940 0.212 0.3325 -0.7190 -0.4638 1711TIP3 H122177 0.957 4.847 0.192 0.6067 -1.2399 1.7248 1711TIP3 H222178 1.049 4.965 0.210 0.4237 -0.9125 0.5569 1712TIP3 OH222179 6.201 4.809 6.049 0.4449 -0.4696 0.0305 1712TIP3 H122180 6.162 4.833 6.133 2.0553 -0.5397 0.8175 1712TIP3 H222181 6.265 4.741 6.069 1.0183 -0.3402 -1.2177 1713TIP3 OH222182 0.323 2.437 6.648 0.1438 -0.1845 -0.4715 1713TIP3 H122183 0.359 2.506 6.592 -0.9848 1.9402 1.2726 1713TIP3 H222184 0.358 2.356 6.611 1.3429 1.2649 -2.7754 1714TIP3 OH222185 5.715 5.267 0.184 0.4015 0.0746 -0.3423 1714TIP3 H122186 5.778 5.307 0.123 1.8326 0.6455 1.4111 1714TIP3 H222187 5.630 5.288 0.147 1.1848 1.7592 -1.3402 1715TIP3 OH222188 5.781 5.454 1.039 0.5037 0.3139 -0.2890 1715TIP3 H122189 5.807 5.438 1.129 0.6604 3.2387 0.2747 1715TIP3 H222190 5.779 5.367 0.999 -1.2694 -1.3069 2.9310 1716TIP3 OH222191 3.412 2.931 0.776 -0.0218 -0.2989 -0.1879 1716TIP3 H122192 3.489 2.933 0.832 -0.8401 0.5191 0.9622 1716TIP3 H222193 3.369 3.016 0.791 -1.3890 -0.9114 -0.4447 1717TIP3 OH222194 0.212 4.172 1.576 -0.2865 0.1904 -0.5394 1717TIP3 H122195 0.172 4.085 1.573 -1.5251 0.5393 2.3565 1717TIP3 H222196 0.304 4.155 1.597 -0.1584 -0.4556 -1.5795 1718TIP3 OH222197 0.530 2.649 0.976 0.5097 -0.1254 0.2945 1718TIP3 H122198 0.489 2.590 0.913 2.0338 -0.4865 -0.4017 1718TIP3 H222199 0.592 2.594 1.024 -0.3343 0.2281 1.8848 1719TIP3 OH222200 2.616 0.492 6.218 -0.0469 0.1347 0.1291 1719TIP3 H122201 2.652 0.546 6.148 1.7374 -2.3548 -1.0075 1719TIP3 H222202 2.523 0.483 6.196 0.0451 1.1011 -0.7092 1720TIP3 OH222203 1.192 1.872 1.320 0.0509 -0.0657 -0.0835 1720TIP3 H122204 1.183 1.806 1.251 -1.9619 0.9722 -0.8952 1720TIP3 H222205 1.123 1.936 1.301 0.6089 1.1942 1.8692 1721TIP3 OH222206 2.311 5.100 0.562 -0.6347 -0.3073 0.0700 1721TIP3 H122207 2.333 5.186 0.598 -0.8570 -1.0125 1.9818 1721TIP3 H222208 2.364 5.093 0.482 0.3089 1.0963 0.5438 1722TIP3 OH222209 6.252 4.999 0.226 0.3041 -0.0264 -0.0731 1722TIP3 H122210 6.251 5.094 0.223 0.7039 -0.0208 -0.0558 1722TIP3 H222211 6.332 4.974 0.180 -0.2320 -0.3824 -0.8449 1723TIP3 OH222212 2.474 0.420 5.507 0.3361 0.6091 0.1546 1723TIP3 H122213 2.474 0.516 5.497 1.3978 0.4985 -1.2696 1723TIP3 H222214 2.406 0.390 5.447 0.9160 0.4233 -0.4343 1724TIP3 OH222215 5.328 3.024 7.274 0.3199 -0.4312 0.4964 1724TIP3 H122216 5.327 2.931 7.296 -1.5959 -0.2911 1.1905 1724TIP3 H222217 5.259 3.033 7.208 1.2331 0.3449 -0.3875 1725TIP3 OH222218 5.367 1.665 5.757 -0.1647 -0.0651 0.3301 1725TIP3 H122219 5.423 1.741 5.772 0.1335 -0.3719 0.7855 1725TIP3 H222220 5.314 1.658 5.836 1.4522 -1.7125 1.3440 1726TIP3 OH222221 5.389 4.895 0.400 0.2459 -0.2108 0.8026 1726TIP3 H122222 5.313 4.874 0.454 0.0496 -0.8770 0.2955 1726TIP3 H222223 5.379 4.987 0.379 -0.9920 -0.5113 -0.0823 1727TIP3 OH222224 5.135 4.550 1.107 -0.1564 0.2045 -0.2266 1727TIP3 H122225 5.106 4.534 1.017 1.2575 -0.8360 -0.5364 1727TIP3 H222226 5.230 4.540 1.104 -0.1752 -1.0108 1.5892 1728TIP3 OH222227 5.808 5.814 6.216 -0.0886 -0.2051 0.0192 1728TIP3 H122228 5.776 5.725 6.228 0.1879 -0.2934 0.1206 1728TIP3 H222229 5.763 5.845 6.137 -1.3263 0.1135 0.8318 1729TIP3 OH222230 4.457 2.765 7.151 0.0099 -0.3598 -0.0245 1729TIP3 H122231 4.543 2.783 7.187 0.0213 -0.3569 -0.0529 1729TIP3 H222232 4.441 2.672 7.171 -0.3007 -0.1718 0.6527 1730TIP3 OH222233 1.105 0.001 5.003 0.7155 0.3224 0.5227 1730TIP3 H122234 1.101 0.067 4.934 1.2503 1.4047 1.4869 1730TIP3 H222235 1.070 0.045 5.080 -0.6686 -1.1238 0.7849 1731TIP3 OH222236 4.575 4.734 0.680 0.1968 0.0565 -0.1974 1731TIP3 H122237 4.625 4.762 0.603 1.8778 -0.1216 0.7891 1731TIP3 H222238 4.490 4.709 0.645 0.7803 0.3769 -1.9442 1732TIP3 OH222239 4.863 0.273 5.424 0.1067 0.3189 -0.2922 1732TIP3 H122240 4.931 0.223 5.470 -0.6833 0.2624 0.8794 1732TIP3 H222241 4.896 0.363 5.422 -0.2893 0.5434 1.4050 1733TIP3 OH222242 2.939 0.319 1.944 -0.1839 0.3197 -0.5161 1733TIP3 H122243 2.942 0.388 1.877 0.1812 1.5904 0.7653 1733TIP3 H222244 3.010 0.340 2.004 1.7236 -2.7317 -1.4788 1734TIP3 OH222245 6.067 5.341 5.979 -0.0706 0.5820 -0.8132 1734TIP3 H122246 6.065 5.311 6.070 -4.5459 0.1944 -0.8255 1734TIP3 H222247 6.045 5.263 5.928 -1.6336 1.6073 -1.7784 1735TIP3 OH222248 5.214 5.704 5.301 -0.2180 0.0083 0.2440 1735TIP3 H122249 5.184 5.733 5.388 -1.7782 -0.3651 -0.1359 1735TIP3 H222250 5.223 5.609 5.310 2.2106 0.2183 0.7074 1736TIP3 OH222251 4.820 4.864 0.075 0.2350 -0.0396 0.6650 1736TIP3 H122252 4.832 4.778 0.034 0.9263 0.1210 0.5253 1736TIP3 H222253 4.758 4.909 0.018 -1.2089 -0.9271 1.4715 1737TIP3 OH222254 0.912 3.928 6.226 -0.1221 -0.3020 -0.8478 1737TIP3 H122255 0.829 3.881 6.209 -0.5881 0.5471 -0.9701 1737TIP3 H222256 0.942 3.954 6.139 0.1077 -0.3179 -0.7736 1738TIP3 OH222257 6.295 6.374 0.831 -0.5456 0.5465 0.1606 1738TIP3 H122258 6.336 6.461 0.831 0.6418 -0.0015 0.4476 1738TIP3 H222259 6.297 6.346 0.922 1.1805 -0.7252 -0.2241 1739TIP3 OH222260 3.353 1.278 6.749 0.2806 0.6101 -0.2126 1739TIP3 H122261 3.363 1.331 6.828 1.9937 1.1143 -0.7321 1739TIP3 H222262 3.259 1.283 6.729 0.1101 1.9692 0.7492 1740TIP3 OH222263 1.389 0.557 7.088 0.1536 0.2485 0.4636 1740TIP3 H122264 1.303 0.541 7.050 0.2304 -0.3671 0.5394 1740TIP3 H222265 1.395 0.497 7.163 0.0197 1.4245 1.4371 1741TIP3 OH222266 3.455 6.406 6.608 -0.1143 0.2402 -0.0031 1741TIP3 H122267 3.544 6.373 6.593 -0.4551 -1.8480 2.0432 1741TIP3 H222268 3.453 6.428 6.701 -1.6485 0.6030 -0.0925 1742TIP3 OH222269 6.165 6.293 0.311 0.0092 -0.0437 0.6517 1742TIP3 H122270 6.128 6.214 0.350 -1.4214 0.8878 1.2651 1742TIP3 H222271 6.258 6.291 0.335 -0.2935 -0.8287 1.8279 1743TIP3 OH222272 3.658 6.097 7.464 0.1603 -0.7149 0.0177 1743TIP3 H122273 3.736 6.139 7.428 -0.1665 0.1113 0.2586 1743TIP3 H222274 3.594 6.168 7.475 -0.8466 -1.4728 -0.7508 1744TIP3 OH222275 2.280 0.540 0.538 0.4107 -0.2183 -0.4967 1744TIP3 H122276 2.214 0.512 0.475 -1.0979 -0.9891 1.3411 1744TIP3 H222277 2.287 0.635 0.525 -0.2979 -0.2837 -1.4080 1745TIP3 OH222278 1.805 0.832 6.589 -1.0605 -0.0131 -0.6021 1745TIP3 H122279 1.733 0.894 6.599 -0.0657 1.1061 -0.0824 1745TIP3 H222280 1.855 0.841 6.671 -0.5630 -1.0750 -0.7731 1746TIP3 OH222281 0.592 0.795 5.446 0.0595 0.0956 -0.3269 1746TIP3 H122282 0.551 0.842 5.374 -1.9767 0.1934 0.8436 1746TIP3 H222283 0.568 0.844 5.524 2.3025 0.0446 0.4845 1747TIP3 OH222284 0.808 3.069 6.921 -0.1199 -0.6148 -0.0443 1747TIP3 H122285 0.891 3.023 6.932 0.2889 -0.1053 -0.8904 1747TIP3 H222286 0.741 3.004 6.942 0.4937 -0.7491 1.6670 1748TIP3 OH222287 3.703 5.494 6.370 -0.0740 0.7486 0.4129 1748TIP3 H122288 3.630 5.461 6.421 -1.5629 3.2295 0.0600 1748TIP3 H222289 3.665 5.513 6.284 1.0179 1.9185 0.1631 1749TIP3 OH222290 3.259 0.525 0.989 -0.4090 0.0813 0.0797 1749TIP3 H122291 3.231 0.509 1.079 -2.1758 2.0036 -0.0224 1749TIP3 H222292 3.353 0.540 0.994 -0.3930 -0.4193 1.5007 1750TIP3 OH222293 1.266 3.850 7.031 0.4701 0.1101 0.4766 1750TIP3 H122294 1.242 3.762 7.001 0.7651 0.3006 -0.3533 1750TIP3 H222295 1.362 3.849 7.030 0.4818 0.7635 -0.5538 1751TIP3 OH222296 3.795 5.853 0.023 0.2993 0.0134 -0.2242 1751TIP3 H122297 3.751 5.938 0.017 0.0711 -0.0348 0.6088 1751TIP3 H222298 3.876 5.864 7.500 0.6488 0.9558 0.5544 1752TIP3 OH222299 2.602 4.964 7.165 -0.2730 -0.0893 -0.2955 1752TIP3 H122300 2.663 4.965 7.091 0.6185 -1.6751 0.3652 1752TIP3 H222301 2.658 4.959 7.242 -1.1980 -2.1919 0.3091 1753TIP3 OH222302 3.776 1.584 7.318 -0.0750 0.4980 0.2556 1753TIP3 H122303 3.843 1.532 7.273 -1.3165 -0.4673 -0.5368 1753TIP3 H222304 3.737 1.523 7.381 -2.1829 0.1029 -1.3245 1754TIP3 OH222305 6.045 4.897 2.151 0.2330 -0.1672 0.6244 1754TIP3 H122306 6.084 4.965 2.206 -0.1103 -1.4052 2.4977 1754TIP3 H222307 6.113 4.876 2.088 0.7978 1.0406 0.7942 1755TIP3 OH222308 3.252 4.550 1.851 -0.1409 -0.1507 -0.4931 1755TIP3 H122309 3.243 4.487 1.780 -0.8286 1.6620 -2.1152 1755TIP3 H222310 3.251 4.636 1.808 -1.5335 1.0901 1.7648 1756TIP3 OH222311 3.699 5.366 1.488 0.3006 0.0551 0.0058 1756TIP3 H122312 3.614 5.331 1.517 -0.9113 1.2432 -1.8979 1756TIP3 H222313 3.719 5.433 1.553 -1.6649 1.6986 -0.9516 1757TIP3 OH222314 6.313 4.959 1.800 -1.1242 -0.5350 -0.5259 1757TIP3 H122315 6.251 5.032 1.792 -1.3500 -0.4352 1.5268 1757TIP3 H222316 6.283 4.912 1.878 0.4851 -1.3804 -0.3917 1758TIP3 OH222317 3.414 3.259 6.759 0.2375 -0.1930 0.4077 1758TIP3 H122318 3.365 3.178 6.748 0.0774 -0.0345 -0.0660 1758TIP3 H222319 3.448 3.279 6.672 1.1724 -0.3196 0.7318 1759TIP3 OH222320 6.015 1.306 0.721 0.3140 -0.9010 0.0927 1759TIP3 H122321 5.972 1.374 0.773 1.3615 0.6255 -0.9816 1759TIP3 H222322 5.970 1.225 0.747 -1.9612 0.3549 0.3583 1760TIP3 OH222323 2.210 2.391 6.591 -0.2691 0.1160 0.0993 1760TIP3 H122324 2.236 2.460 6.651 -0.0292 1.7806 -1.8080 1760TIP3 H222325 2.288 2.334 6.585 -0.1062 0.2480 0.9148 1761TIP3 OH222326 2.455 3.688 6.232 -0.1056 -0.5625 -0.0998 1761TIP3 H122327 2.402 3.639 6.296 -1.4818 -0.3415 -1.0261 1761TIP3 H222328 2.409 3.771 6.222 0.1820 -0.5319 -1.2578 1762TIP3 OH222329 4.306 0.173 0.872 -0.1874 -0.1647 -0.0830 1762TIP3 H122330 4.275 0.207 0.787 -1.7876 0.9752 0.8892 1762TIP3 H222331 4.390 0.133 0.853 0.0286 1.0788 -2.0144 1763TIP3 OH222332 4.626 0.605 0.883 -0.4039 0.3352 -0.5742 1763TIP3 H122333 4.586 0.519 0.870 -0.4966 0.3797 -0.5804 1763TIP3 H222334 4.561 0.654 0.933 0.4373 -0.2347 1.1580 1764TIP3 OH222335 2.453 0.520 5.823 0.0715 -0.0578 -0.7087 1764TIP3 H122336 2.534 0.509 5.873 -0.4417 -0.1857 0.1097 1764TIP3 H222337 2.480 0.512 5.731 0.8316 -1.0541 -0.4148 1765TIP3 OH222338 3.293 5.768 0.500 -0.0910 -0.2423 0.1877 1765TIP3 H122339 3.240 5.848 0.499 -0.5575 -0.5388 0.5374 1765TIP3 H222340 3.247 5.709 0.441 -0.1516 -0.5031 0.4942 1766TIP3 OH222341 3.595 2.575 5.963 0.2897 0.1723 -0.0014 1766TIP3 H122342 3.508 2.599 5.994 0.2236 0.5744 -0.4806 1766TIP3 H222343 3.582 2.544 5.873 0.6367 0.2391 -0.0798 1767TIP3 OH222344 4.939 5.526 7.030 0.0425 0.8965 0.0702 1767TIP3 H122345 5.017 5.477 7.054 -0.3559 -0.3133 -1.0138 1767TIP3 H222346 4.961 5.568 6.947 -0.3446 0.7955 -0.0883 1768TIP3 OH222347 2.789 0.668 6.044 -0.4229 -0.2262 -0.0910 1768TIP3 H122348 2.874 0.639 6.077 -0.4681 -0.1521 0.0880 1768TIP3 H222349 2.810 0.731 5.975 -0.3108 -0.9680 -0.7651 1769TIP3 OH222350 1.095 0.347 1.590 -0.2574 0.3346 0.0875 1769TIP3 H122351 1.025 0.412 1.601 1.1651 2.1069 -0.7287 1769TIP3 H222352 1.103 0.337 1.495 1.1289 0.8309 0.1264 1770TIP3 OH222353 4.636 3.296 6.762 0.0399 -0.2219 0.4534 1770TIP3 H122354 4.609 3.226 6.703 -2.1063 -1.8208 3.1346 1770TIP3 H222355 4.605 3.376 6.720 -1.3917 -1.2803 -0.6018 1771TIP3 OH222356 5.111 2.832 6.276 0.0228 -0.1598 -0.3798 1771TIP3 H122357 5.046 2.880 6.225 0.1339 -0.2514 -0.6089 1771TIP3 H222358 5.185 2.821 6.216 1.4061 2.3795 0.7023 1772TIP3 OH222359 1.846 5.083 0.259 0.4510 -0.3834 -0.3589 1772TIP3 H122360 1.840 5.114 0.168 -0.9972 -1.5089 -0.6961 1772TIP3 H222361 1.769 5.120 0.302 0.3244 -1.0644 0.0100 1773TIP3 OH222362 4.578 1.021 0.966 -0.5574 -0.0632 -1.3139 1773TIP3 H122363 4.575 0.983 1.054 -2.4410 0.7418 -0.9784 1773TIP3 H222364 4.667 1.057 0.958 -0.1600 -0.6899 0.0036 1774TIP3 OH222365 4.856 0.120 1.305 -0.1690 -0.4361 -0.2990 1774TIP3 H122366 4.829 0.029 1.314 0.3582 -0.6873 -1.1316 1774TIP3 H222367 4.786 0.170 1.347 0.3988 -1.2898 1.8415 1775TIP3 OH222368 3.569 1.715 5.536 0.7307 -0.1332 0.5047 1775TIP3 H122369 3.554 1.757 5.451 -0.3761 0.3965 0.9465 1775TIP3 H222370 3.578 1.622 5.515 -1.9316 -0.3471 0.0023 1776TIP3 OH222371 2.682 0.535 0.496 0.3305 -0.5078 0.7026 1776TIP3 H122372 2.701 0.629 0.489 -1.8393 0.2219 2.9103 1776TIP3 H222373 2.732 0.506 0.573 -2.5668 0.1085 3.0164 1777TIP3 OH222374 1.156 4.065 6.302 -0.3189 -0.5428 -0.2365 1777TIP3 H122375 1.080 4.016 6.332 0.2373 -1.4354 -0.2520 1777TIP3 H222376 1.149 4.064 6.207 -0.8205 0.2576 -0.2199 1778TIP3 OH222377 4.976 4.424 0.104 0.1507 -0.0093 -0.1064 1778TIP3 H122378 5.055 4.371 0.096 -1.0465 -2.0993 1.0147 1778TIP3 H222379 4.973 4.449 0.196 -1.3800 -1.5404 0.3106 1779TIP3 OH222380 2.501 0.686 5.458 0.5606 -0.7121 0.5377 1779TIP3 H122381 2.549 0.695 5.375 0.4996 0.0481 0.5822 1779TIP3 H222382 2.569 0.683 5.525 0.6146 -1.4336 0.4575 1780TIP3 OH222383 3.122 3.912 0.814 -0.1863 0.1480 -0.6628 1780TIP3 H122384 3.029 3.935 0.819 -0.5190 -1.1138 -0.7641 1780TIP3 H222385 3.160 3.947 0.895 -0.8697 0.1906 -0.3580 1781TIP3 OH222386 0.251 5.401 5.916 -0.4405 -0.3500 -0.4928 1781TIP3 H122387 0.320 5.467 5.919 0.4549 -1.2975 2.3708 1781TIP3 H222388 0.256 5.366 5.827 1.9966 0.3976 -0.7208 1782TIP3 OH222389 6.039 5.507 0.667 -0.0136 -0.1318 0.1771 1782TIP3 H122390 5.978 5.531 0.737 -0.8068 0.6326 -0.7449 1782TIP3 H222391 6.005 5.424 0.634 -1.4193 0.9402 -1.2319 1783TIP3 OH222392 1.986 3.190 6.571 0.5705 0.1044 -0.1439 1783TIP3 H122393 1.986 3.104 6.528 0.3550 -0.5249 1.0810 1783TIP3 H222394 1.895 3.221 6.562 0.0377 -0.8695 1.4349 1784TIP3 OH222395 3.728 5.529 7.135 0.4915 0.1092 0.2084 1784TIP3 H122396 3.789 5.461 7.104 0.6682 -0.6098 1.9851 1784TIP3 H222397 3.659 5.531 7.069 -0.3028 -2.9112 0.7747 1785TIP3 OH222398 2.068 1.555 1.890 0.9369 -0.4992 0.4903 1785TIP3 H122399 2.103 1.644 1.896 -0.4752 0.0364 1.5740 1785TIP3 H222400 2.141 1.498 1.914 1.2031 0.5321 2.2533 1786TIP3 OH222401 0.287 1.682 1.750 -0.0225 -0.0368 -0.1672 1786TIP3 H122402 0.376 1.650 1.764 -0.4902 -0.6142 1.8898 1786TIP3 H222403 0.233 1.603 1.750 -0.5807 0.3415 -0.9668 1787TIP3 OH222404 2.492 0.350 0.554 -0.7085 0.4503 -0.6444 1787TIP3 H122405 2.401 0.375 0.540 -0.5783 0.4834 -1.4666 1787TIP3 H222406 2.543 0.423 0.518 -0.3575 0.2673 -0.5221 1788TIP3 OH222407 0.612 5.453 0.216 -0.2316 -0.3849 0.4141 1788TIP3 H122408 0.529 5.500 0.223 -2.2423 -3.5596 -0.0059 1788TIP3 H222409 0.590 5.363 0.241 3.7681 -0.8356 3.3843 1789TIP3 OH222410 0.665 1.805 1.663 -0.0478 -0.1461 0.0193 1789TIP3 H122411 0.706 1.797 1.750 -0.3103 1.9531 0.4036 1789TIP3 H222412 0.693 1.892 1.632 0.4427 -1.0413 -2.2461 1790TIP3 OH222413 3.024 4.115 7.455 0.0481 0.0022 -0.3852 1790TIP3 H122414 3.087 4.054 7.415 -0.9725 -1.9199 0.7792 1790TIP3 H222415 3.073 4.196 7.465 1.3906 -0.4845 -2.2901 1791TIP3 OH222416 5.542 1.879 0.067 -0.3662 0.0957 0.1613 1791TIP3 H122417 5.486 1.891 0.145 -1.5411 -0.6149 -0.5364 1791TIP3 H222418 5.613 1.942 0.079 -1.2136 0.9080 1.1847 1792TIP3 OH222419 2.569 1.093 0.799 0.5205 0.5042 0.4132 1792TIP3 H122420 2.517 1.149 0.742 0.8961 0.1941 -0.2390 1792TIP3 H222421 2.533 1.005 0.786 2.7108 -0.1538 -1.9043 1793TIP3 OH222422 3.478 1.539 0.548 0.5785 -0.3711 0.8412 1793TIP3 H122423 3.485 1.477 0.475 -0.4571 1.9879 -1.4150 1793TIP3 H222424 3.569 1.565 0.565 0.7177 0.8252 -1.3416 1794TIP3 OH222425 4.089 0.677 7.217 -0.1027 -0.0940 -0.1747 1794TIP3 H122426 4.159 0.719 7.267 -1.0610 0.7454 0.5087 1794TIP3 H222427 4.077 0.591 7.257 0.7946 -0.4021 -0.5536 1795TIP3 OH222428 1.250 5.288 6.944 -0.0925 -0.1065 -0.2201 1795TIP3 H122429 1.319 5.353 6.929 0.9712 -0.8886 1.0548 1795TIP3 H222430 1.204 5.321 7.021 -0.9137 0.2003 -0.8288 1796TIP3 OH222431 4.366 2.854 0.153 0.2449 -0.3441 -0.0429 1796TIP3 H122432 4.322 2.771 0.174 1.4285 -1.1860 -0.7486 1796TIP3 H222433 4.413 2.877 0.233 -3.0696 1.7505 1.5402 1797TIP3 OH222434 5.684 0.559 1.346 0.0563 -0.2728 -0.0088 1797TIP3 H122435 5.670 0.654 1.352 -1.0978 -0.4298 0.0203 1797TIP3 H222436 5.625 0.530 1.277 0.8559 -0.8977 -0.4476 1798TIP3 OH222437 6.077 5.806 0.685 0.5285 -0.3765 -0.4863 1798TIP3 H122438 6.118 5.785 0.769 -2.4354 -0.7973 1.0147 1798TIP3 H222439 6.093 5.729 0.630 1.3103 -0.7123 0.1957 1799TIP3 OH222440 4.837 5.287 0.693 -0.0114 0.2347 0.2276 1799TIP3 H122441 4.865 5.258 0.780 -0.9180 1.2704 0.8736 1799TIP3 H222442 4.742 5.282 0.695 -0.0674 0.8675 -0.5009 1800TIP3 OH222443 0.594 5.290 5.917 -0.1446 0.2254 0.1032 1800TIP3 H122444 0.567 5.306 5.827 -1.2712 -0.0673 0.3693 1800TIP3 H222445 0.681 5.252 5.910 -1.1253 -1.9652 -1.0175 1801TIP3 OH222446 5.753 2.872 1.058 0.9156 0.2859 0.2087 1801TIP3 H122447 5.832 2.835 1.019 0.5989 -0.8138 0.5751 1801TIP3 H222448 5.701 2.903 0.984 1.2669 0.1605 -0.0904 1802TIP3 OH222449 6.003 3.111 0.044 -0.4404 0.3191 0.0222 1802TIP3 H122450 5.911 3.137 0.038 -0.4263 0.0687 -1.8872 1802TIP3 H222451 6.045 3.155 7.495 1.0066 0.4917 0.9150 1803TIP3 OH222452 5.344 2.891 0.431 0.1660 0.3563 0.4872 1803TIP3 H122453 5.326 2.801 0.405 1.1504 -0.0587 1.1821 1803TIP3 H222454 5.314 2.897 0.522 1.8470 0.1381 1.0907 1804TIP3 OH222455 2.323 1.884 0.129 -0.0281 0.2338 0.1163 1804TIP3 H122456 2.237 1.904 0.090 -0.4817 0.3583 1.1444 1804TIP3 H222457 2.370 1.968 0.127 -0.2171 0.3439 0.2414 1805TIP3 OH222458 2.792 5.818 5.485 0.2369 0.4273 -0.6645 1805TIP3 H122459 2.719 5.862 5.529 0.6288 0.8835 -0.4520 1805TIP3 H222460 2.790 5.728 5.519 -0.3840 0.3583 -0.8662 1806TIP3 OH222461 4.471 6.016 1.204 0.1900 0.5836 0.5706 1806TIP3 H122462 4.476 6.074 1.279 -0.6511 1.0309 0.2933 1806TIP3 H222463 4.380 5.985 1.204 0.6884 -1.0001 0.9038 1807TIP3 OH222464 2.152 0.817 7.226 0.0745 -0.0291 0.2168 1807TIP3 H122465 2.184 0.861 7.306 -0.5353 0.5275 0.1636 1807TIP3 H222466 2.075 0.769 7.255 -1.4956 1.9625 -0.4318 1808TIP3 OH222467 3.397 3.585 4.928 0.7887 0.5691 0.3493 1808TIP3 H122468 3.458 3.621 4.993 1.1637 1.9325 -0.7229 1808TIP3 H222469 3.347 3.661 4.897 0.9744 0.0343 -1.3372 1809TIP3 OH222470 1.858 1.767 1.425 -0.3480 -0.6375 -0.7513 1809TIP3 H122471 1.835 1.859 1.410 0.6695 -0.3611 -0.7291 1809TIP3 H222472 1.931 1.771 1.488 -1.5369 -1.5508 0.7612 1810TIP3 OH222473 0.685 1.845 0.195 0.0081 -0.0638 -0.2278 1810TIP3 H122474 0.726 1.929 0.213 0.0380 -0.1405 0.0749 1810TIP3 H222475 0.591 1.864 0.188 0.0414 0.0336 -0.4225 1811TIP3 OH222476 4.544 6.159 7.298 0.1689 -0.0674 -0.3177 1811TIP3 H122477 4.579 6.072 7.279 0.3186 -0.0114 -0.2986 1811TIP3 H222478 4.612 6.220 7.269 -0.4287 0.0940 -1.4412 1812TIP3 OH222479 0.975 5.303 0.715 -0.8978 -0.4153 0.8845 1812TIP3 H122480 1.066 5.290 0.686 -1.5827 -2.4667 -0.6279 1812TIP3 H222481 0.930 5.338 0.638 -0.7853 4.2247 2.6526 1813TIP3 OH222482 1.668 4.973 5.295 -0.4347 -0.4055 0.1527 1813TIP3 H122483 1.609 5.013 5.359 -0.7571 -0.4955 -0.0855 1813TIP3 H222484 1.740 4.938 5.348 -0.7943 -0.6557 0.4900 1814TIP3 OH222485 5.109 1.604 7.339 -0.6966 0.0907 0.0943 1814TIP3 H122486 5.056 1.546 7.283 0.4130 -0.3430 -0.5494 1814TIP3 H222487 5.195 1.605 7.297 0.4097 -0.8516 2.1960 1815TIP3 OH222488 0.557 6.069 6.189 -0.1576 -0.3190 -0.1756 1815TIP3 H122489 0.551 5.984 6.231 0.3846 -1.0735 -1.5496 1815TIP3 H222490 0.646 6.072 6.154 0.2852 1.3707 0.9664 1816TIP3 OH222491 1.000 1.080 6.036 -0.6099 0.2941 0.0631 1816TIP3 H122492 0.926 1.123 5.993 0.7786 0.7579 -1.9828 1816TIP3 H222493 1.077 1.120 5.998 0.7705 -2.9668 -0.9724 1817TIP3 OH222494 3.928 0.979 1.070 -0.5308 -0.4814 0.0007 1817TIP3 H122495 3.938 0.976 1.166 -2.6835 0.2576 0.2993 1817TIP3 H222496 4.012 1.011 1.039 -0.0465 0.0645 1.7302 1818TIP3 OH222497 0.447 6.394 1.828 0.5777 -0.0506 0.2463 1818TIP3 H122498 0.532 6.350 1.817 0.0334 -1.2804 0.8063 1818TIP3 H222499 0.415 6.364 1.913 -0.9247 -0.4962 -0.4424 1819TIP3 OH222500 5.631 4.469 6.484 -0.5125 0.0752 0.6590 1819TIP3 H122501 5.626 4.549 6.536 1.9772 0.4197 0.4772 1819TIP3 H222502 5.715 4.475 6.438 -2.1607 -0.6149 -2.7968 1820TIP3 OH222503 6.039 4.287 1.696 -0.2041 0.7355 0.3271 1820TIP3 H122504 5.989 4.367 1.683 -2.8498 -0.5721 1.6591 1820TIP3 H222505 6.071 4.264 1.608 -0.8602 2.3270 -0.3581 1821TIP3 OH222506 0.714 5.046 7.368 -0.7118 0.6063 -0.0085 1821TIP3 H122507 0.727 5.105 7.442 2.4141 1.9480 -1.4514 1821TIP3 H222508 0.776 4.975 7.383 1.4692 1.9192 -2.1973 1822TIP3 OH222509 4.881 4.799 6.773 -0.4442 0.2018 -0.9282 1822TIP3 H122510 4.920 4.732 6.828 0.5341 0.5478 -1.1753 1822TIP3 H222511 4.793 4.812 6.808 -0.5300 -0.9843 -0.6919 1823TIP3 OH222512 2.631 5.018 0.260 0.1865 0.1381 0.2385 1823TIP3 H122513 2.586 5.042 0.341 1.0788 -0.7587 1.0198 1823TIP3 H222514 2.674 4.935 0.279 -0.2062 -0.4872 -1.4029 1824TIP3 OH222515 4.600 5.284 5.751 0.7288 -0.1272 0.4149 1824TIP3 H122516 4.648 5.227 5.691 -2.6511 -0.0346 -2.7240 1824TIP3 H222517 4.569 5.356 5.696 0.6502 2.1417 3.2035 1825TIP3 OH222518 0.783 5.461 7.351 0.0813 0.3652 0.1810 1825TIP3 H122519 0.739 5.546 7.355 0.3928 0.5067 0.7528 1825TIP3 H222520 0.805 5.449 7.259 -0.0009 0.8879 0.0923 1826TIP3 OH222521 0.346 4.256 7.181 0.1697 0.5382 0.0298 1826TIP3 H122522 0.350 4.304 7.264 -1.8973 2.5325 -0.8996 1826TIP3 H222523 0.264 4.208 7.184 0.5064 -0.0859 -0.4978 1827TIP3 OH222524 1.518 6.290 6.198 -0.0731 0.7644 -0.1765 1827TIP3 H122525 1.520 6.385 6.208 -1.7329 0.7359 0.7977 1827TIP3 H222526 1.433 6.271 6.159 0.2749 -0.3310 -0.4621 1828TIP3 OH222527 2.816 4.312 7.511 -0.2642 0.5034 -0.4212 1828TIP3 H122528 2.886 4.249 7.495 0.6916 1.5395 -0.4514 1828TIP3 H222529 2.737 4.270 7.477 0.2614 -0.8467 -0.0433 1829TIP3 OH222530 1.346 1.988 0.686 0.4044 -0.0201 0.1196 1829TIP3 H122531 1.276 1.964 0.746 0.3178 -0.2698 -0.0805 1829TIP3 H222532 1.372 1.906 0.645 -1.3524 0.4907 -2.1851 1830TIP3 OH222533 1.814 3.245 0.590 -0.2159 0.4469 -0.4002 1830TIP3 H122534 1.740 3.223 0.646 -1.0663 -0.8606 -1.9618 1830TIP3 H222535 1.830 3.338 0.607 -1.8143 0.6104 0.4103 1831TIP3 OH222536 4.908 5.650 0.519 -0.2165 -0.5597 0.6072 1831TIP3 H122537 4.907 5.724 0.579 0.8364 -0.6376 0.7380 1831TIP3 H222538 4.936 5.687 0.435 -0.1667 -0.7191 0.5515 1832TIP3 OH222539 3.171 3.107 5.963 -0.1707 -0.5638 0.6416 1832TIP3 H122540 3.232 3.178 5.982 -0.1778 -0.0806 -1.0260 1832TIP3 H222541 3.088 3.150 5.947 -0.7126 -1.1391 1.8228 1833TIP3 OH222542 0.827 4.004 5.929 -0.1431 -0.3876 0.1044 1833TIP3 H122543 0.869 4.090 5.919 0.5946 -0.8408 -0.9748 1833TIP3 H222544 0.784 3.989 5.845 0.5673 -1.4935 -0.0860 1834TIP3 OH222545 1.453 3.538 7.142 0.3025 0.1565 0.0343 1834TIP3 H122546 1.525 3.476 7.152 0.5032 0.5652 1.3436 1834TIP3 H222547 1.414 3.543 7.228 -0.6207 0.7658 -0.4077 1835TIP3 OH222548 4.535 2.254 6.334 0.1261 0.3270 0.0412 1835TIP3 H122549 4.460 2.197 6.353 -0.1367 1.3996 2.7509 1835TIP3 H222550 4.511 2.338 6.373 1.3215 1.7633 -2.1478 1836TIP3 OH222551 2.664 2.023 0.380 0.3128 0.4093 0.5125 1836TIP3 H122552 2.597 1.955 0.381 -0.5033 1.1888 0.8630 1836TIP3 H222553 2.710 2.013 0.463 0.0637 0.4143 0.6500 1837TIP3 OH222554 6.009 6.404 0.761 0.3530 0.3738 0.2274 1837TIP3 H122555 6.088 6.385 0.812 0.0893 -0.8324 0.2130 1837TIP3 H222556 5.971 6.480 0.805 2.2115 1.8755 -0.5905 1838TIP3 OH222557 2.845 4.971 5.451 0.3703 -0.1462 -0.1951 1838TIP3 H122558 2.779 4.964 5.382 0.8929 -0.2453 -0.6978 1838TIP3 H222559 2.861 4.881 5.478 0.5303 -0.1486 -0.2973 1839TIP3 OH222560 6.274 3.358 0.755 -0.1273 -0.0670 -0.3006 1839TIP3 H122561 6.284 3.332 0.847 -0.6915 -0.8956 -0.4671 1839TIP3 H222562 6.331 3.298 0.707 -0.3648 -0.0824 -0.5634 1840TIP3 OH222563 5.799 2.698 0.236 -0.3610 -0.7559 -0.4758 1840TIP3 H122564 5.837 2.744 0.160 -0.9795 1.0431 0.2431 1840TIP3 H222565 5.708 2.681 0.211 -0.1934 -1.3987 -0.6536 1841TIP3 OH222566 5.561 6.045 1.225 -0.1652 -0.1450 -0.3940 1841TIP3 H122567 5.475 6.007 1.243 -0.1745 -0.6894 -1.4938 1841TIP3 H222568 5.623 5.987 1.269 -0.2912 -0.4295 -0.5917 1842TIP3 OH222569 5.347 2.215 0.507 0.2050 0.1725 0.1951 1842TIP3 H122570 5.324 2.276 0.436 0.3707 -0.1080 -0.1007 1842TIP3 H222571 5.437 2.188 0.488 0.7640 1.1910 1.3019 1843TIP3 OH222572 5.390 0.204 0.336 -0.5467 -0.7044 -0.1549 1843TIP3 H122573 5.412 0.197 0.429 -1.1307 -2.2815 -0.1158 1843TIP3 H222574 5.311 0.257 0.335 0.3326 0.6842 0.0911 1844TIP3 OH222575 3.545 1.053 6.756 -0.3748 0.0567 0.2696 1844TIP3 H122576 3.477 1.120 6.759 0.7472 1.2352 0.2244 1844TIP3 H222577 3.618 1.091 6.805 1.4852 0.2873 -2.4806 1845TIP3 OH222578 4.894 1.387 5.870 0.2535 0.0957 0.8795 1845TIP3 H122579 4.892 1.419 5.780 0.1934 0.0145 0.8517 1845TIP3 H222580 4.974 1.333 5.874 -0.0008 -0.2953 0.7373 1846TIP3 OH222581 4.783 2.576 5.554 -0.2881 -0.6438 0.1475 1846TIP3 H122582 4.868 2.533 5.551 0.8382 1.1117 3.2481 1846TIP3 H222583 4.789 2.647 5.490 0.7529 -0.2533 0.6716 1847TIP3 OH222584 4.694 1.463 7.199 0.5578 -0.7644 -0.0063 1847TIP3 H122585 4.770 1.469 7.141 0.3385 2.3014 -0.1406 1847TIP3 H222586 4.697 1.544 7.250 -1.2692 -1.7249 1.7575 1848TIP3 OH222587 1.161 5.131 0.204 0.2077 -0.0172 0.1224 1848TIP3 H122588 1.125 5.159 0.119 -0.6272 0.2850 0.5628 1848TIP3 H222589 1.134 5.199 0.265 0.5742 -0.3720 0.6859 1849TIP3 OH222590 6.464 4.063 7.429 0.2878 -0.4571 -0.1622 1849TIP3 H122591 6.391 4.059 7.491 1.7748 -0.0890 1.6961 1849TIP3 H222592 0.044 4.010 7.469 1.4766 0.2245 -1.2384 1850TIP3 OH222593 2.290 6.096 0.672 0.3260 -0.0760 -0.2807 1850TIP3 H122594 2.309 6.151 0.596 -0.6562 -1.0467 -1.2638 1850TIP3 H222595 2.235 6.025 0.638 -0.1576 -0.5322 1.3393 1851TIP3 OH222596 4.290 4.857 0.791 -0.2236 -0.1578 -0.1319 1851TIP3 H122597 4.263 4.914 0.863 2.9618 -0.6570 1.6135 1851TIP3 H222598 4.235 4.780 0.799 -0.9501 0.4392 0.7918 1852TIP3 OH222599 0.443 5.523 6.471 -0.2401 -0.3285 0.0381 1852TIP3 H122600 0.406 5.542 6.385 2.0219 -2.0163 -1.4404 1852TIP3 H222601 0.385 5.457 6.509 -0.7270 -0.2943 -0.6269 1853TIP3 OH222602 3.983 5.460 6.387 -0.1560 -0.2043 0.2265 1853TIP3 H122603 4.008 5.483 6.477 -0.8278 2.1254 -0.1288 1853TIP3 H222604 3.888 5.449 6.390 -0.1476 -0.4001 -0.1507 1854TIP3 OH222605 6.099 1.782 0.196 -0.1146 0.3341 -0.8943 1854TIP3 H122606 6.091 1.708 0.255 1.0939 0.9161 0.0460 1854TIP3 H222607 6.047 1.758 0.119 -1.5485 -0.5251 0.3039 1855TIP3 OH222608 5.843 0.852 2.107 -0.4500 -0.3685 0.3736 1855TIP3 H122609 5.748 0.848 2.119 -0.4747 -1.0040 0.0370 1855TIP3 H222610 5.862 0.777 2.050 0.3216 -0.5679 0.8907 1856TIP3 OH222611 4.199 2.198 0.692 0.2548 -0.4586 -0.2642 1856TIP3 H122612 4.182 2.124 0.750 1.3291 -0.5792 -0.0791 1856TIP3 H222613 4.263 2.165 0.629 0.3769 0.1644 -0.4785 1857TIP3 OH222614 1.540 0.331 0.346 -0.2433 0.0615 -0.0263 1857TIP3 H122615 1.619 0.306 0.394 0.3671 2.0681 0.0657 1857TIP3 H222616 1.558 0.419 0.313 -2.3351 0.4595 -0.2328 1858TIP3 OH222617 1.365 2.108 1.464 0.4029 0.2634 0.2026 1858TIP3 H122618 1.430 2.068 1.406 0.3085 0.3017 0.0698 1858TIP3 H222619 1.415 2.137 1.540 0.4500 -0.2239 0.3566 1859TIP3 OH222620 0.185 3.975 0.047 -0.6426 -0.5015 0.1638 1859TIP3 H122621 0.210 4.056 0.092 -0.8138 -0.7795 0.7651 1859TIP3 H222622 0.266 3.944 0.007 -0.6317 0.1053 -0.2881 1860TIP3 OH222623 5.818 1.978 0.125 -0.3977 -0.2122 -0.3574 1860TIP3 H122624 5.845 1.888 0.104 1.2878 0.1673 -0.0189 1860TIP3 H222625 5.856 2.031 0.055 -1.8945 0.2013 -0.8876 1861TIP3 OH222626 0.570 3.789 0.221 -0.1322 0.2838 0.5702 1861TIP3 H122627 0.655 3.814 0.185 -0.6736 1.0827 -0.1861 1861TIP3 H222628 0.522 3.871 0.230 -0.7320 -0.1270 1.2534 1862TIP3 OH222629 6.199 3.562 2.718 -0.0178 0.5527 -0.6729 1862TIP3 H122630 6.193 3.624 2.790 0.7818 0.3105 -0.3957 1862TIP3 H222631 6.166 3.480 2.754 0.5871 0.3761 -0.5090 1863TIP3 OH222632 0.390 0.688 5.807 0.1720 0.4445 0.2762 1863TIP3 H122633 0.299 0.660 5.801 -0.2303 1.2949 1.8448 1863TIP3 H222634 0.396 0.763 5.748 -1.1873 2.7195 2.7869 1864TIP3 OH222635 1.338 4.098 1.176 -0.3079 -0.2917 0.2407 1864TIP3 H122636 1.285 4.097 1.096 1.5360 -1.2474 -1.0428 1864TIP3 H222637 1.413 4.154 1.155 -0.6008 0.7961 1.9093 1865TIP3 OH222638 5.960 0.364 6.531 0.4424 0.1210 0.2736 1865TIP3 H122639 5.947 0.329 6.620 -1.3730 0.1148 0.0451 1865TIP3 H222640 5.927 0.295 6.473 -1.8174 1.5040 -0.2381 1866TIP3 OH222641 4.825 3.468 1.690 0.1624 -0.6873 0.0295 1866TIP3 H122642 4.877 3.419 1.753 -0.7015 0.2749 1.5452 1866TIP3 H222643 4.813 3.554 1.730 -1.5871 -0.4908 -0.8066 1867TIP3 OH222644 1.738 5.268 7.289 0.7221 0.0777 -0.0016 1867TIP3 H122645 1.805 5.230 7.232 1.5441 -0.3245 1.1896 1867TIP3 H222646 1.682 5.194 7.312 0.6046 0.1653 -0.0087 1868TIP3 OH222647 2.608 2.788 1.969 -0.1674 -0.7331 0.0228 1868TIP3 H122648 2.673 2.728 1.933 0.3277 0.1243 -0.5552 1868TIP3 H222649 2.598 2.762 2.060 2.6860 0.5105 0.7808 1869TIP3 OH222650 4.173 3.001 5.377 -0.1436 0.1825 -0.2450 1869TIP3 H122651 4.132 3.077 5.335 1.4977 1.1246 -0.2576 1869TIP3 H222652 4.210 3.036 5.458 -0.3562 -0.8821 0.3320 1870TIP3 OH222653 0.127 3.041 6.989 -0.1855 0.0327 -0.2603 1870TIP3 H122654 0.212 3.055 7.031 -0.6171 -0.2319 0.7467 1870TIP3 H222655 0.139 2.960 6.939 0.2380 0.1600 -0.3763 1871TIP3 OH222656 5.377 2.168 1.362 -0.4895 0.0648 0.1690 1871TIP3 H122657 5.356 2.204 1.276 -0.8627 -0.7687 -0.1070 1871TIP3 H222658 5.465 2.201 1.382 1.6670 -3.2888 -2.5970 1872TIP3 OH222659 0.075 4.079 5.680 -0.4168 -0.1353 -0.0860 1872TIP3 H122660 0.033 3.998 5.709 -2.7289 1.7454 2.2495 1872TIP3 H222661 0.006 4.129 5.638 1.3111 0.1592 -2.8787 1873TIP3 OH222662 1.480 1.102 6.080 -0.3970 -0.5268 0.4046 1873TIP3 H122663 1.539 1.144 6.017 0.9532 -1.4449 1.0168 1873TIP3 H222664 1.415 1.170 6.101 0.6440 0.6367 -0.0275 1874TIP3 OH222665 1.847 4.227 6.981 -1.0467 -0.1604 -0.5464 1874TIP3 H122666 1.864 4.222 6.887 -1.7669 0.4761 -0.7175 1874TIP3 H222667 1.766 4.277 6.988 0.4473 2.2822 0.5556 1875TIP3 OH222668 2.922 2.464 6.960 -0.3155 0.0334 -0.1789 1875TIP3 H122669 2.901 2.502 7.046 0.9687 0.9921 -0.2719 1875TIP3 H222670 2.879 2.378 6.962 -0.8810 0.3131 1.1526 1876TIP3 OH222671 1.554 2.065 0.847 -0.1235 -0.1612 0.1333 1876TIP3 H122672 1.514 2.095 0.765 0.9295 3.1149 0.6919 1876TIP3 H222673 1.480 2.060 0.908 -0.3654 1.7074 0.0625 1877TIP3 OH222674 4.794 3.032 0.434 -0.6146 -0.1340 -0.4210 1877TIP3 H122675 4.832 2.963 0.380 -1.7392 -1.3019 0.2137 1877TIP3 H222676 4.829 3.114 0.398 0.6270 -1.0190 -1.2877 1878TIP3 OH222677 5.278 6.310 0.130 -0.1299 0.1578 0.6385 1878TIP3 H122678 5.332 6.232 0.124 0.9723 0.7963 1.7586 1878TIP3 H222679 5.331 6.373 0.179 -1.0025 1.6027 -0.1856 1879TIP3 OH222680 3.577 1.423 5.459 -0.2131 -0.2011 0.0196 1879TIP3 H122681 3.666 1.394 5.438 -0.1359 0.5833 -0.8270 1879TIP3 H222682 3.537 1.348 5.502 0.3494 -1.1306 -1.0292 1880TIP3 OH222683 5.635 3.924 1.580 -0.2870 0.0673 0.3678 1880TIP3 H122684 5.627 3.868 1.658 0.0690 0.8447 0.9816 1880TIP3 H222685 5.579 3.999 1.599 -0.3846 0.1510 -0.2399 1881TIP3 OH222686 5.633 1.531 1.025 0.2735 0.3280 0.6247 1881TIP3 H122687 5.614 1.442 1.055 -0.8660 0.9676 1.9409 1881TIP3 H222688 5.625 1.527 0.930 -2.1813 -0.4863 0.8066 1882TIP3 OH222689 2.053 2.673 6.953 -0.1375 -0.0814 -0.3306 1882TIP3 H122690 2.078 2.727 6.878 1.7206 -0.9302 -0.3751 1882TIP3 H222691 2.057 2.733 7.028 -0.0260 0.3109 -0.6445 1883TIP3 OH222692 4.571 1.266 2.044 -0.3887 0.2574 0.1957 1883TIP3 H122693 4.604 1.331 2.105 -0.3048 -0.1549 0.5926 1883TIP3 H222694 4.501 1.311 1.996 0.7762 1.1830 -0.7216 1884TIP3 OH222695 5.716 4.671 6.937 -0.4581 -0.1380 0.0013 1884TIP3 H122696 5.633 4.640 6.901 -1.2690 1.7859 0.1364 1884TIP3 H222697 5.732 4.755 6.895 0.0934 0.7605 1.8647 1885TIP3 OH222698 1.863 0.864 5.921 -0.8270 0.1175 0.0968 1885TIP3 H122699 1.867 0.830 6.010 -1.0814 -0.5343 -0.1344 1885TIP3 H222700 1.948 0.841 5.882 -0.1045 1.7285 0.6194 1886TIP3 OH222701 0.503 1.298 6.315 -0.2350 -0.8589 -0.3665 1886TIP3 H122702 0.524 1.218 6.362 -0.2752 -0.2996 0.6302 1886TIP3 H222703 0.435 1.340 6.368 2.4237 1.7428 1.3334 1887TIP3 OH222704 4.130 4.431 1.696 0.4477 0.3819 0.2442 1887TIP3 H122705 4.184 4.362 1.734 -0.6473 0.2234 1.5841 1887TIP3 H222706 4.121 4.496 1.766 -0.6621 0.6444 -0.1218 1888TIP3 OH222707 2.858 0.138 7.134 0.0246 0.3570 -0.0381 1888TIP3 H122708 2.844 0.184 7.217 -0.9415 -0.4694 0.2859 1888TIP3 H222709 2.842 0.204 7.067 -1.4653 0.4910 0.4137 1889TIP3 OH222710 4.781 5.583 1.827 0.0819 -0.6365 -0.0047 1889TIP3 H122711 4.837 5.631 1.888 0.6008 -1.1710 -0.0583 1889TIP3 H222712 4.829 5.502 1.808 0.0952 -0.3418 -1.3671 1890TIP3 OH222713 5.276 3.562 1.424 0.3608 0.6538 -0.1933 1890TIP3 H122714 5.226 3.644 1.418 -3.1492 -1.3622 -1.0689 1890TIP3 H222715 5.300 3.555 1.516 -0.5310 1.9781 0.1720 1891TIP3 OH222716 1.888 6.485 0.738 0.3822 0.0307 0.4854 1891TIP3 H122717 1.972 0.028 0.706 -0.0899 0.4594 -0.3693 1891TIP3 H222718 1.885 6.393 0.711 1.1336 -0.3582 1.6876 1892TIP3 OH222719 2.963 5.519 0.576 -0.6790 -0.1905 0.9352 1892TIP3 H122720 2.941 5.612 0.584 -1.5793 -0.4316 1.3305 1892TIP3 H222721 3.023 5.515 0.501 -1.7342 0.5271 0.0243 1893TIP3 OH222722 3.748 6.368 7.377 -0.0154 -0.5100 -0.2477 1893TIP3 H122723 3.829 6.393 7.421 0.7069 0.8119 -2.1456 1893TIP3 H222724 3.700 6.451 7.367 -0.5934 -0.9217 -1.0106 1894TIP3 OH222725 6.198 3.290 7.048 -0.8386 -0.3769 0.0180 1894TIP3 H122726 6.257 3.215 7.055 -0.2528 0.0506 -0.2520 1894TIP3 H222727 6.244 3.362 7.092 -0.1039 0.5669 -2.1527 1895TIP3 OH222728 1.823 0.447 1.082 -0.7117 -0.5336 -0.2869 1895TIP3 H122729 1.839 0.366 1.129 -0.0055 -1.0030 -1.3062 1895TIP3 H222730 1.902 0.499 1.096 -1.0511 -0.1186 0.1386 1896TIP3 OH222731 0.452 0.047 6.807 0.1222 0.5227 0.3715 1896TIP3 H122732 0.384 0.091 6.857 -1.6300 -0.3171 -1.1772 1896TIP3 H222733 0.424 6.445 6.803 0.3436 0.5055 -1.8508 1897TIP3 OH222734 3.967 3.145 1.464 -0.3306 0.5723 0.3594 1897TIP3 H122735 3.940 3.072 1.520 -1.4830 0.7529 0.0635 1897TIP3 H222736 3.989 3.215 1.525 -1.8497 0.8633 0.6019 1898TIP3 OH222737 3.387 6.153 6.364 0.3023 -0.6848 -0.0797 1898TIP3 H122738 3.414 6.209 6.437 0.2101 -1.3195 0.4457 1898TIP3 H222739 3.339 6.212 6.306 -1.7452 -0.6643 1.5388 1899TIP3 OH222740 5.934 2.057 6.785 -0.2830 -0.1671 0.8737 1899TIP3 H122741 5.910 1.996 6.855 -1.0506 -0.7606 0.1182 1899TIP3 H222742 5.879 2.134 6.802 -2.7254 -1.4244 -0.7036 1900TIP3 OH222743 1.525 5.902 6.056 0.2500 -0.3499 -0.4284 1900TIP3 H122744 1.465 5.924 6.126 -0.5755 -2.4407 -0.4290 1900TIP3 H222745 1.469 5.884 5.980 0.9491 -1.0195 -0.7999 1901TIP3 OH222746 3.160 3.471 0.280 -0.4254 -0.3860 0.2681 1901TIP3 H122747 3.146 3.384 0.243 -0.2136 0.3671 -1.6883 1901TIP3 H222748 3.146 3.459 0.374 0.5418 -2.7365 0.1972 1902TIP3 OH222749 6.156 5.464 1.028 0.4330 -0.0245 -0.4921 1902TIP3 H122750 6.196 5.424 1.105 1.5622 1.6810 -0.1470 1902TIP3 H222751 6.069 5.492 1.059 0.0229 -1.2728 -0.4691 1903TIP3 OH222752 0.055 5.530 6.618 -0.8330 -0.1352 0.0286 1903TIP3 H122753 0.087 5.463 6.678 -2.6905 -1.5737 -0.4879 1903TIP3 H222754 0.092 5.506 6.533 1.6398 1.7912 0.4353 1904TIP3 OH222755 2.715 5.074 5.663 0.1021 -0.3584 -0.5573 1904TIP3 H122756 2.773 5.033 5.598 -1.3938 -0.9814 -1.5742 1904TIP3 H222757 2.723 5.168 5.646 0.1686 -0.4854 -1.2958 1905TIP3 OH222758 4.858 6.096 6.318 0.0441 -0.0408 -0.1019 1905TIP3 H122759 4.879 6.081 6.410 1.0511 0.8156 -0.1735 1905TIP3 H222760 4.901 6.179 6.297 -0.5397 -0.0043 -1.2314 1906TIP3 OH222761 5.070 4.333 6.705 -0.2925 -0.6019 -0.2962 1906TIP3 H122762 5.029 4.415 6.679 0.9878 0.0747 -0.2736 1906TIP3 H222763 5.081 4.284 6.623 0.4557 -0.0157 -0.5632 1907TIP3 OH222764 4.258 3.315 7.429 -0.6059 -0.3304 -0.1001 1907TIP3 H122765 4.231 3.357 7.511 3.1145 0.2731 1.0118 1907TIP3 H222766 4.281 3.388 7.372 -1.5880 -0.7937 -1.1156 1908TIP3 OH222767 6.121 4.282 0.952 -0.7942 -0.0205 -0.3885 1908TIP3 H122768 6.135 4.218 0.882 -0.8054 0.2543 -0.6472 1908TIP3 H222769 6.208 4.321 0.966 -0.6006 -0.7268 0.3994 1909TIP3 OH222770 0.482 1.087 6.511 0.3103 -0.2067 -0.0844 1909TIP3 H122771 0.418 1.043 6.566 0.4341 0.0685 0.2882 1909TIP3 H222772 0.526 1.149 6.570 0.6572 -0.1260 -0.4204 1910TIP3 OH222773 1.004 1.198 0.058 -0.0086 0.0174 0.4453 1910TIP3 H122774 0.998 1.293 0.062 -0.6917 -0.0625 1.5099 1910TIP3 H222775 0.913 1.168 0.045 0.1977 -0.4907 0.1121 1911TIP3 OH222776 5.165 5.152 0.601 0.7038 0.7279 0.3483 1911TIP3 H122777 5.117 5.165 0.519 0.7585 0.0722 0.2041 1911TIP3 H222778 5.129 5.218 0.661 0.2537 0.8279 -0.0258 1912TIP3 OH222779 3.596 3.805 1.413 0.0287 -0.4166 -0.1093 1912TIP3 H122780 3.579 3.815 1.319 -0.1459 -1.3733 -0.1921 1912TIP3 H222781 3.639 3.887 1.438 -2.2406 0.9738 -0.4471 1913TIP3 OH222782 6.152 3.764 6.607 -0.6897 0.2982 -0.2400 1913TIP3 H122783 6.072 3.725 6.643 -0.6563 0.1959 -0.2759 1913TIP3 H222784 6.126 3.853 6.583 -0.4323 0.7583 1.0732 1914TIP3 OH222785 1.095 5.026 6.189 0.6403 -0.2252 -0.2955 1914TIP3 H122786 1.096 5.008 6.096 -0.4725 1.1666 -0.6213 1914TIP3 H222787 1.151 5.103 6.199 -0.8466 0.9047 -0.1761 1915TIP3 OH222788 5.019 4.808 6.346 0.4676 0.0972 -0.1815 1915TIP3 H122789 5.064 4.799 6.262 0.8050 0.4949 -0.0453 1915TIP3 H222790 5.083 4.851 6.403 1.0779 -2.0628 0.9105 1916TIP3 OH222791 1.623 1.404 0.952 0.3511 -0.1795 0.0853 1916TIP3 H122792 1.621 1.311 0.930 -3.0565 0.5710 -4.2520 1916TIP3 H222793 1.531 1.429 0.957 1.1314 3.1981 -0.1785 1917TIP3 OH222794 5.525 5.681 0.141 0.0128 0.2558 -0.0291 1917TIP3 H122795 5.503 5.697 0.232 0.5334 2.2290 -0.2226 1917TIP3 H222796 5.452 5.720 0.092 -1.5466 -2.9097 -0.4969 1918TIP3 OH222797 4.085 1.792 0.090 0.0981 -0.3460 0.4706 1918TIP3 H122798 4.083 1.796 7.520 -1.6352 -0.1238 0.4976 1918TIP3 H222799 4.155 1.729 0.110 2.8195 2.0366 -0.8304 1919TIP3 OH222800 0.598 6.112 1.051 -0.8794 -0.0910 0.8974 1919TIP3 H122801 0.554 6.048 0.995 0.2925 0.1288 -0.3276 1919TIP3 H222802 0.676 6.138 1.002 -2.2169 3.7236 0.4766 1920TIP3 OH222803 3.676 1.323 7.116 -0.0874 0.2219 -0.0992 1920TIP3 H122804 3.740 1.393 7.110 -0.5101 0.6415 0.2818 1920TIP3 H222805 3.703 1.272 7.193 -0.9759 1.1927 0.9031 1921TIP3 OH222806 0.417 0.542 2.090 0.2426 -0.2560 0.0891 1921TIP3 H122807 0.418 0.632 2.055 -0.0055 -0.9222 -1.7501 1921TIP3 H222808 0.508 0.525 2.115 0.2108 0.6480 0.8675 1922TIP3 OH222809 2.333 0.834 6.885 -0.0642 0.2462 -0.6581 1922TIP3 H122810 2.301 0.922 6.867 -2.2022 -0.7056 -1.9453 1922TIP3 H222811 2.391 0.814 6.811 0.5427 0.6022 -0.2870 1923TIP3 OH222812 3.920 1.311 1.204 0.4463 -0.2447 0.1384 1923TIP3 H122813 3.939 1.364 1.127 1.2914 -0.5335 0.1331 1923TIP3 H222814 4.005 1.276 1.231 0.6992 2.0666 2.8465 1924TIP3 OH222815 0.310 6.098 0.065 -0.3440 0.1867 0.4914 1924TIP3 H122816 0.273 6.022 0.110 1.2388 -1.2789 -0.5513 1924TIP3 H222817 0.307 6.168 0.129 -1.2597 -0.9322 1.7145 1925TIP3 OH222818 0.004 2.861 6.704 -0.0971 -0.3467 0.4702 1925TIP3 H122819 6.485 2.855 6.799 0.5509 -1.0727 0.4873 1925TIP3 H222820 6.474 2.772 6.673 -1.3144 0.1124 -0.1607 1926TIP3 OH222821 2.687 3.122 1.664 0.4510 -0.1109 0.2104 1926TIP3 H122822 2.642 3.165 1.591 2.9604 0.1282 -1.3505 1926TIP3 H222823 2.667 3.177 1.740 -2.1234 -0.2760 -0.2718 1927TIP3 OH222824 5.929 4.922 0.752 0.2464 -0.3265 0.7757 1927TIP3 H122825 5.870 4.941 0.680 1.1888 -3.2620 -0.9429 1927TIP3 H222826 5.875 4.878 0.817 -0.1283 0.1715 0.8073 1928TIP3 OH222827 2.044 2.817 0.724 -0.3420 -0.3481 -0.2846 1928TIP3 H122828 2.018 2.900 0.764 1.1021 0.4303 -0.9078 1928TIP3 H222829 2.126 2.836 0.679 -0.0163 -2.1028 -0.5091 1929TIP3 OH222830 3.716 2.644 6.240 -0.2916 -0.1219 0.0826 1929TIP3 H122831 3.642 2.623 6.297 -0.8065 0.4939 -0.3384 1929TIP3 H222832 3.676 2.688 6.165 0.5592 0.7415 0.1185 1930TIP3 OH222833 2.128 0.689 6.994 -0.0592 0.4454 -0.1294 1930TIP3 H122834 2.150 0.738 7.073 -0.6196 2.7338 -1.3051 1930TIP3 H222835 2.206 0.696 6.940 0.7540 -2.0974 0.6030 1931TIP3 OH222836 0.658 5.177 6.706 -0.0656 -0.2794 0.2165 1931TIP3 H122837 0.565 5.158 6.724 -0.3206 -0.0571 -0.7770 1931TIP3 H222838 0.659 5.201 6.613 1.1811 -1.5513 -0.1210 1932TIP3 OH222839 5.527 1.457 7.107 0.0258 -0.4295 -0.3557 1932TIP3 H122840 5.529 1.470 7.012 -0.5456 1.4183 -0.1500 1932TIP3 H222841 5.615 1.477 7.136 0.5075 -2.0506 -0.5692 1933TIP3 OH222842 5.742 2.760 6.975 0.7292 0.2411 -0.1116 1933TIP3 H122843 5.691 2.740 6.896 -0.4045 0.3209 0.5711 1933TIP3 H222844 5.784 2.677 6.998 2.6424 0.6480 -1.8474 1934TIP3 OH222845 3.742 0.689 1.272 -0.2432 0.2449 0.7042 1934TIP3 H122846 3.766 0.679 1.364 -1.6867 0.7739 1.1655 1934TIP3 H222847 3.648 0.705 1.273 -0.3422 -0.0355 -0.8931 1935TIP3 OH222848 1.000 1.605 6.972 0.4884 0.4432 -0.5101 1935TIP3 H122849 1.042 1.523 6.998 -0.7630 0.3166 1.3327 1935TIP3 H222850 0.911 1.579 6.946 0.0914 1.1869 0.0455 1936TIP3 OH222851 3.497 2.311 6.170 -0.1967 0.0539 0.0101 1936TIP3 H122852 3.575 2.360 6.145 0.8373 -1.9357 -0.9266 1936TIP3 H222853 3.465 2.273 6.088 -1.2486 -0.4264 0.6170 1937TIP3 OH222854 6.286 3.490 6.547 -0.2539 0.4180 0.1493 1937TIP3 H122855 6.238 3.545 6.609 1.0126 0.6771 0.9283 1937TIP3 H222856 6.304 3.410 6.596 0.3435 0.4360 -0.0354 1938TIP3 OH222857 4.653 6.274 6.832 0.4007 -0.8513 -0.2830 1938TIP3 H122858 4.636 6.190 6.875 0.4498 -1.2254 -0.9694 1938TIP3 H222859 4.566 6.312 6.819 0.4256 -0.4686 0.6625 1939TIP3 OH222860 5.915 0.148 0.862 0.7210 0.0958 0.3455 1939TIP3 H122861 5.823 0.152 0.888 -0.2502 1.0819 -2.7802 1939TIP3 H222862 5.962 0.193 0.932 -1.4699 1.5705 0.9487 1940TIP3 OH222863 4.758 3.721 1.813 0.1489 0.3705 0.4826 1940TIP3 H122864 4.775 3.812 1.792 0.0997 0.1748 -0.4378 1940TIP3 H222865 4.669 3.720 1.847 -0.6448 0.3947 -1.4684 1941TIP3 OH222866 5.206 3.183 0.447 0.0174 0.0550 -0.5409 1941TIP3 H122867 5.270 3.244 0.482 -0.2637 0.8058 -1.2921 1941TIP3 H222868 5.207 3.109 0.507 0.4026 0.7798 0.3598 1942TIP3 OH222869 2.518 0.589 0.922 -0.1082 0.7187 -0.0062 1942TIP3 H122870 2.608 0.620 0.911 0.0902 0.5488 1.0302 1942TIP3 H222871 2.507 0.581 1.017 -0.8185 -0.4506 -0.1728 1943TIP3 OH222872 6.365 5.256 0.185 0.0522 -0.1828 -0.8693 1943TIP3 H122873 6.448 5.269 0.233 -0.9786 -0.6965 1.1715 1943TIP3 H222874 6.337 5.344 0.162 -0.0466 0.2359 0.6843 1944TIP3 OH222875 6.433 2.610 6.571 0.4534 -0.1011 -0.4982 1944TIP3 H122876 6.405 2.520 6.584 0.1545 0.0724 0.0977 1944TIP3 H222877 6.418 2.626 6.477 -0.3329 -0.3893 -0.4297 1945TIP3 OH222878 0.640 0.121 0.204 0.1233 -0.2942 0.0547 1945TIP3 H122879 0.566 0.140 0.261 -2.2920 0.4953 -3.0814 1945TIP3 H222880 0.715 0.159 0.249 -1.6096 0.4418 2.5538 1946TIP3 OH222881 6.293 3.470 7.239 0.0250 0.3387 0.3577 1946TIP3 H122882 6.343 3.437 7.313 -1.8755 0.2954 1.6961 1946TIP3 H222883 6.324 3.560 7.227 2.0104 -0.3880 -0.3721 1947TIP3 OH222884 0.441 0.821 2.046 0.3865 0.1612 0.0124 1947TIP3 H122885 0.469 0.880 2.116 1.4964 -1.8549 1.4031 1947TIP3 H222886 0.353 0.851 2.022 0.7228 2.0313 0.9807 1948TIP3 OH222887 3.504 3.473 5.406 -0.8764 0.5663 -0.1708 1948TIP3 H122888 3.440 3.406 5.429 0.4345 -0.7554 -0.2530 1948TIP3 H222889 3.570 3.467 5.475 1.2965 -1.0206 -2.2215 1949TIP3 OH222890 2.034 2.169 1.439 -0.6887 -0.2964 0.0648 1949TIP3 H122891 2.126 2.158 1.419 -0.7933 -0.4462 -0.3462 1949TIP3 H222892 2.032 2.221 1.519 -0.2379 -0.9476 0.5044 1950TIP3 OH222893 4.643 3.614 0.294 -0.0434 0.0120 -0.2057 1950TIP3 H122894 4.585 3.604 0.219 0.2208 -0.1586 -0.3885 1950TIP3 H222895 4.650 3.709 0.306 -1.6361 0.0380 0.8235 1951TIP3 OH222896 2.960 4.454 1.510 0.0277 -0.1168 0.0298 1951TIP3 H122897 2.971 4.400 1.431 -0.9723 -0.0313 -0.1795 1951TIP3 H222898 2.866 4.459 1.523 -0.1650 3.5504 -1.3748 1952TIP3 OH222899 3.286 0.051 6.013 0.8233 -0.5417 0.6660 1952TIP3 H122900 3.275 0.146 6.010 -0.0260 -0.6346 0.5936 1952TIP3 H222901 3.308 0.027 5.923 -1.0978 -0.6428 0.1899 1953TIP3 OH222902 3.818 5.564 1.682 -0.0169 -0.2454 0.1465 1953TIP3 H122903 3.735 5.599 1.649 0.1379 -0.0219 -0.0109 1953TIP3 H222904 3.814 5.576 1.777 0.9930 2.3434 -0.0773 1954TIP3 OH222905 2.436 6.063 0.881 -0.5154 -0.5882 -0.8574 1954TIP3 H122906 2.368 6.065 0.814 0.3326 0.3622 -1.7263 1954TIP3 H222907 2.488 6.141 0.864 0.2548 -0.8094 0.3663 1955TIP3 OH222908 2.789 1.896 6.879 -0.6126 0.6571 0.0208 1955TIP3 H122909 2.740 1.884 6.798 -1.5791 0.9568 0.5393 1955TIP3 H222910 2.877 1.921 6.851 -1.2086 1.7471 -0.9211 1956TIP3 OH222911 3.894 1.810 1.642 0.3896 0.5030 -0.2890 1956TIP3 H122912 3.874 1.846 1.555 -2.3200 0.7229 0.3205 1956TIP3 H222913 3.985 1.781 1.636 0.1025 -0.0874 -3.3940 1957TIP3 OH222914 0.644 6.006 1.993 0.2486 0.1818 0.4972 1957TIP3 H122915 0.691 6.057 1.927 -0.1683 -1.3912 -1.1143 1957TIP3 H222916 0.689 5.921 1.994 -2.0184 -1.1323 -0.5707 1958TIP3 OH222917 0.301 3.228 6.590 0.3136 0.4039 0.2346 1958TIP3 H122918 0.252 3.219 6.508 -0.5733 0.0718 0.7753 1958TIP3 H222919 0.295 3.142 6.630 -0.2758 0.8712 1.1847 1959TIP3 OH222920 4.273 4.214 0.723 0.6962 0.2907 -0.3892 1959TIP3 H122921 4.237 4.138 0.769 1.2890 -0.2002 -0.7197 1959TIP3 H222922 4.281 4.281 0.790 -3.3429 1.3733 -0.7496 1960TIP3 OH222923 1.911 1.575 5.566 -0.4737 0.3729 0.1863 1960TIP3 H122924 1.941 1.612 5.649 0.0318 -0.5673 0.4368 1960TIP3 H222925 1.844 1.636 5.536 -1.9283 -0.1360 2.1634 1961TIP3 OH222926 0.735 2.256 0.908 -0.2617 0.5369 0.2830 1961TIP3 H122927 0.676 2.297 0.972 0.5333 0.1302 1.3160 1961TIP3 H222928 0.678 2.199 0.856 -0.8749 0.5643 0.9104 1962TIP3 OH222929 4.787 6.449 1.002 0.1970 0.2278 0.5899 1962TIP3 H122930 4.862 6.462 1.060 0.8490 -0.2544 -0.1241 1962TIP3 H222931 4.731 6.388 1.049 -0.3308 1.4712 1.6380 1963TIP3 OH222932 4.708 5.547 7.222 -0.3165 0.2072 0.0035 1963TIP3 H122933 4.799 5.547 7.194 -0.7308 0.9959 -1.4441 1963TIP3 H222934 4.712 5.560 7.317 1.0858 -0.4441 0.0555 1964TIP3 OH222935 1.754 3.824 0.150 0.4451 -0.5311 0.2431 1964TIP3 H122936 1.708 3.797 0.229 2.3118 0.3044 1.6828 1964TIP3 H222937 1.741 3.919 0.146 1.1838 -0.4277 0.1219 1965TIP3 OH222938 3.937 3.370 7.393 0.1740 -0.4628 0.1510 1965TIP3 H122939 3.953 3.424 7.316 -0.3364 0.9174 0.9826 1965TIP3 H222940 3.873 3.305 7.364 1.7869 -1.5281 -1.2334 1966TIP3 OH222941 2.267 1.868 1.484 0.1176 0.1136 -0.5028 1966TIP3 H122942 2.297 1.843 1.397 -0.6288 0.9514 -1.0164 1966TIP3 H222943 2.240 1.959 1.475 -0.8032 -0.0525 0.3883 1967TIP3 OH222944 2.611 5.570 6.000 -0.2534 -0.5579 0.9874 1967TIP3 H122945 2.620 5.520 5.919 -0.1106 0.1059 0.5874 1967TIP3 H222946 2.619 5.504 6.069 -0.4376 -1.1379 0.4662 1968TIP3 OH222947 5.225 1.525 6.483 0.2268 0.9495 0.5042 1968TIP3 H122948 5.211 1.619 6.487 -1.3454 0.7210 1.6461 1968TIP3 H222949 5.214 1.503 6.390 -1.0773 1.6802 0.4642 1969TIP3 OH222950 1.136 0.588 5.460 -0.2319 -0.0321 0.0929 1969TIP3 H122951 1.118 0.670 5.413 1.1351 -1.4100 -3.1317 1969TIP3 H222952 1.051 0.545 5.467 -0.4876 0.2127 -1.2340 1970TIP3 OH222953 2.029 4.951 6.948 -0.2565 0.3176 -0.0238 1970TIP3 H122954 2.075 5.019 6.997 0.4530 0.8180 -1.3434 1970TIP3 H222955 1.958 4.997 6.904 -0.3878 0.0194 -0.1279 1971TIP3 OH222956 2.865 1.242 6.064 -0.4012 -0.4114 0.1799 1971TIP3 H122957 2.917 1.233 5.985 -0.9221 -1.7411 -0.0306 1971TIP3 H222958 2.795 1.303 6.040 0.5440 0.7336 0.2273 1972TIP3 OH222959 4.962 3.310 6.158 -0.0014 0.9390 -0.7330 1972TIP3 H122960 5.042 3.263 6.181 0.0453 1.1522 -0.4471 1972TIP3 H222961 4.932 3.270 6.076 0.4124 0.8768 -0.8544 1973TIP3 OH222962 4.804 6.173 2.448 0.5952 -0.3178 0.2943 1973TIP3 H122963 4.886 6.203 2.487 -1.3066 4.6045 1.2606 1973TIP3 H222964 4.777 6.245 2.391 -3.2308 -1.4659 0.3815 1974TIP3 OH222965 4.581 0.265 6.786 -0.0025 -0.1892 0.2976 1974TIP3 H122966 4.530 0.208 6.728 -3.4141 2.5072 0.3515 1974TIP3 H222967 4.518 0.300 6.848 2.5377 1.2154 2.2958 1975TIP3 OH222968 5.162 5.843 2.168 0.0942 0.1810 -0.3183 1975TIP3 H122969 5.129 5.878 2.251 1.5061 -0.6859 0.6449 1975TIP3 H222970 5.094 5.781 2.139 0.4465 -0.9727 1.2146 1976TIP3 OH222971 1.842 5.744 6.194 -0.7058 0.5683 0.2113 1976TIP3 H122972 1.932 5.715 6.208 -1.2473 -0.0843 2.8003 1976TIP3 H222973 1.800 5.670 6.150 -0.0652 0.8148 -0.8697 1977TIP3 OH222974 3.827 1.030 7.399 -0.2032 0.6724 0.0748 1977TIP3 H122975 3.871 0.998 7.320 0.5368 0.2722 0.6375 1977TIP3 H222976 3.756 0.968 7.415 1.0345 -0.5660 0.9876 1978TIP3 OH222977 1.728 0.531 6.502 0.1926 0.2079 -0.8413 1978TIP3 H122978 1.648 0.509 6.455 -0.7896 -0.1959 0.9128 1978TIP3 H222979 1.700 0.591 6.571 0.9067 -1.7803 1.3259 1979TIP3 OH222980 6.007 4.417 1.349 0.0427 -0.2126 0.1315 1979TIP3 H122981 6.053 4.347 1.302 -0.1933 1.0598 -2.1504 1979TIP3 H222982 5.925 4.376 1.376 0.1461 -0.9866 -0.6587 1980TIP3 OH222983 3.967 0.629 6.169 1.1852 0.0312 -0.0341 1980TIP3 H122984 3.972 0.672 6.084 0.9673 -0.0697 -0.0995 1980TIP3 H222985 3.948 0.700 6.231 0.3855 -0.0241 -0.2008 1981TIP3 OH222986 2.813 4.292 1.104 -0.6076 0.3454 0.5144 1981TIP3 H122987 2.765 4.209 1.113 0.0749 -0.1739 -0.3573 1981TIP3 H222988 2.875 4.291 1.177 0.4959 -0.7214 -0.3749 1982TIP3 OH222989 5.309 1.695 6.866 0.1270 0.6074 -0.5420 1982TIP3 H122990 5.351 1.614 6.838 1.5873 0.2194 2.3884 1982TIP3 H222991 5.350 1.763 6.814 0.5088 -0.2977 -1.4538 1983TIP3 OH222992 3.723 5.311 1.902 0.1856 -0.0928 -0.5469 1983TIP3 H122993 3.681 5.374 1.961 1.4356 1.0843 -0.8582 1983TIP3 H222994 3.650 5.266 1.860 -0.7385 0.1322 0.7351 1984TIP3 OH222995 2.432 4.876 0.924 -0.0812 0.0806 0.9992 1984TIP3 H122996 2.377 4.806 0.957 -0.2880 1.7700 4.7457 1984TIP3 H222997 2.521 4.845 0.936 -0.1706 0.4374 2.7430 1985TIP3 OH222998 5.222 0.777 5.517 -0.2336 -0.4780 0.4934 1985TIP3 H122999 5.177 0.852 5.556 -0.7645 -0.5464 0.0136 1985TIP3 H223000 5.300 0.814 5.476 -0.2460 -0.2582 0.6673 1986TIP3 OH223001 3.700 5.155 1.301 0.9123 -0.0425 0.4087 1986TIP3 H123002 3.605 5.138 1.301 0.9331 -0.2072 -0.6313 1986TIP3 H223003 3.710 5.229 1.361 -0.1056 1.0920 -0.7476 1987TIP3 OH223004 3.713 6.361 6.526 -0.1109 -0.0390 -0.0140 1987TIP3 H123005 3.704 6.299 6.453 1.2475 -1.8356 1.2554 1987TIP3 H223006 3.735 6.444 6.484 1.0053 -1.0951 -1.6486 1988TIP3 OH223007 1.469 5.507 0.656 -0.1515 -0.1240 -0.3850 1988TIP3 H123008 1.401 5.564 0.693 -0.8466 -0.1318 -1.6114 1988TIP3 H223009 1.506 5.557 0.584 0.6649 -0.4162 -0.1767 1989TIP3 OH223010 2.862 6.171 0.873 0.4634 -0.7581 0.2467 1989TIP3 H123011 2.957 6.179 0.868 0.4235 -0.9183 -1.2866 1989TIP3 H223012 2.847 6.088 0.917 1.0268 -0.5060 0.9182 1990TIP3 OH223013 1.354 2.910 1.742 -0.2914 0.1648 -0.2426 1990TIP3 H123014 1.318 2.923 1.829 2.9475 1.1039 1.0979 1990TIP3 H223015 1.330 2.820 1.719 1.4255 -1.3336 3.1009 1991TIP3 OH223016 6.232 0.115 1.936 0.3718 -0.1576 -0.0231 1991TIP3 H123017 6.290 0.068 1.875 1.0891 -0.1707 0.6524 1991TIP3 H223018 6.185 0.046 1.982 2.7663 -0.4020 2.3013 1992TIP3 OH223019 1.083 0.005 5.904 0.2698 -0.2439 -0.2003 1992TIP3 H123020 1.114 0.060 5.832 -0.6846 -0.3762 -0.7223 1992TIP3 H223021 1.081 6.406 5.867 -1.0082 -0.1931 -0.2742 1993TIP3 OH223022 0.221 5.970 5.219 -0.5630 0.1527 0.3084 1993TIP3 H123023 0.199 6.057 5.186 -0.3751 0.9973 2.2384 1993TIP3 H223024 0.159 5.956 5.291 -2.5471 -2.6161 -1.7479 1994TIP3 OH223025 2.538 2.851 1.170 0.6929 -0.2010 -0.1776 1994TIP3 H123026 2.490 2.923 1.129 0.2571 0.5285 1.5170 1994TIP3 H223027 2.473 2.780 1.175 0.6507 -0.1824 -0.4405 1995TIP3 OH223028 6.424 3.554 6.956 0.1066 0.2523 0.3660 1995TIP3 H123029 0.027 3.542 6.982 0.9875 2.0413 -1.5599 1995TIP3 H223030 6.383 3.593 7.033 1.3064 0.6282 0.8436 1996TIP3 OH223031 4.184 2.839 1.764 0.0846 -0.0951 -0.1954 1996TIP3 H123032 4.130 2.917 1.754 -0.9923 -0.7924 -0.0739 1996TIP3 H223033 4.238 2.856 1.841 -1.6539 -0.2708 1.1478 1997TIP3 OH223034 2.161 4.445 0.615 -0.6722 0.1590 -0.3531 1997TIP3 H123035 2.232 4.506 0.637 -0.3218 -0.2511 -0.3415 1997TIP3 H223036 2.090 4.502 0.586 -1.1843 0.7405 1.8657 1998TIP3 OH223037 5.805 5.141 1.701 -0.4048 0.0536 0.3345 1998TIP3 H123038 5.860 5.219 1.687 -1.4719 0.4972 -1.6085 1998TIP3 H223039 5.832 5.110 1.788 3.1695 0.0388 -0.5917 1999TIP3 OH223040 0.088 4.627 0.395 0.2644 -0.5731 -0.2717 1999TIP3 H123041 0.131 4.664 0.471 3.6032 -3.6618 -0.3550 1999TIP3 H223042 0.135 4.664 0.320 -0.5593 -0.3223 -0.6837 2000TIP3 OH223043 3.131 3.565 6.381 0.0294 -0.1651 0.2311 2000TIP3 H123044 3.123 3.485 6.431 -0.0394 -0.0604 0.3880 2000TIP3 H223045 3.069 3.626 6.422 1.4721 0.6044 1.3579 2001TIP3 OH223046 1.048 0.236 1.343 0.3251 -0.2828 0.5649 2001TIP3 H123047 1.052 0.268 1.253 -1.3606 0.2704 0.6455 2001TIP3 H223048 1.039 0.141 1.334 -2.0357 -0.0764 0.0021 2002TIP3 OH223049 1.451 5.027 0.953 -0.1449 0.5208 0.3922 2002TIP3 H123050 1.450 5.084 0.876 -0.7611 1.6714 1.2333 2002TIP3 H223051 1.521 4.964 0.935 -2.0569 -1.0227 -2.3438 2003TIP3 OH223052 1.214 3.546 6.984 -0.3519 -0.3206 -0.2429 2003TIP3 H123053 1.307 3.531 6.999 -0.3258 -1.1060 -1.1262 2003TIP3 H223054 1.176 3.459 6.974 -1.4560 -0.0899 1.5524 2004TIP3 OH223055 6.234 4.389 6.653 -0.4152 0.7260 0.0295 2004TIP3 H123056 6.314 4.343 6.627 -0.0125 2.3502 -1.8396 2004TIP3 H223057 6.265 4.475 6.682 -1.4093 0.9786 0.3656 2005TIP3 OH223058 3.367 2.698 6.511 0.0159 -0.1412 -0.4721 2005TIP3 H123059 3.438 2.634 6.521 -0.7052 -1.2348 -1.9466 2005TIP3 H223060 3.409 2.774 6.471 0.6958 -0.0556 0.3757 2006TIP3 OH223061 5.778 2.670 2.122 0.3265 0.5476 0.7531 2006TIP3 H123062 5.748 2.614 2.194 -1.2452 0.2265 -0.1153 2006TIP3 H223063 5.714 2.657 2.052 0.9162 2.0791 -0.1336 2007TIP3 OH223064 3.837 3.973 6.632 0.0861 -0.7213 0.3117 2007TIP3 H123065 3.877 3.891 6.602 0.2271 -1.3843 2.1763 2007TIP3 H223066 3.911 4.026 6.662 -0.0976 -0.3285 0.0762 2008TIP3 OH223067 4.753 5.067 6.035 -0.1356 0.1136 -0.6041 2008TIP3 H123068 4.776 5.034 5.948 1.6876 -1.8548 0.5510 2008TIP3 H223069 4.823 5.128 6.057 2.1083 -2.8323 1.2384 2009TIP3 OH223070 1.147 2.005 0.347 -0.4024 -0.3693 0.5915 2009TIP3 H123071 1.117 1.935 0.404 -0.5089 -0.6430 0.2053 2009TIP3 H223072 1.193 1.960 0.276 0.2757 0.0057 0.7926 2010TIP3 OH223073 2.827 4.257 6.538 -0.3766 0.1484 0.1074 2010TIP3 H123074 2.816 4.174 6.584 -0.9843 0.6691 0.9284 2010TIP3 H223075 2.909 4.246 6.489 -1.1361 -1.4331 -0.9080 2011TIP3 OH223076 2.936 3.165 6.253 0.4228 0.1536 -0.3003 2011TIP3 H123077 3.011 3.218 6.226 -1.0009 1.4702 -1.9008 2011TIP3 H223078 2.892 3.218 6.319 -1.0440 1.0940 -1.9564 2012TIP3 OH223079 1.136 0.461 7.022 0.2413 -0.2282 0.0492 2012TIP3 H123080 1.138 0.370 6.995 -0.7793 -0.5525 0.9406 2012TIP3 H223081 1.081 0.505 6.957 -1.2442 -0.7661 0.8768 2013TIP3 OH223082 3.294 0.830 6.828 0.6791 0.1555 0.1076 2013TIP3 H123083 3.296 0.752 6.772 -0.5770 0.2240 -0.0670 2013TIP3 H223084 3.386 0.856 6.837 1.0958 -1.2029 -0.0230 2014TIP3 OH223085 2.478 5.175 1.476 -0.3453 0.6284 0.0970 2014TIP3 H123086 2.404 5.226 1.442 0.7817 1.5028 -1.1200 2014TIP3 H223087 2.555 5.229 1.458 0.4876 0.5122 2.8427 2015TIP3 OH223088 2.276 3.918 6.194 0.0288 -0.0464 -0.0559 2015TIP3 H123089 2.276 3.991 6.133 2.6785 -1.0346 -1.4132 2015TIP3 H223090 2.184 3.903 6.215 -0.6863 2.5771 -1.0341 2016TIP3 OH223091 1.334 4.568 1.187 -0.3781 -0.2518 -0.6908 2016TIP3 H123092 1.271 4.499 1.207 -2.6744 1.8119 -0.1904 2016TIP3 H223093 1.385 4.577 1.267 -1.4288 -0.0532 -0.0219 2017TIP3 OH223094 4.147 2.906 7.099 -0.4248 0.0584 0.1051 2017TIP3 H123095 4.221 2.932 7.045 -1.3523 1.4730 -0.5329 2017TIP3 H223096 4.151 2.964 7.176 -2.0605 1.7033 -0.9593 2018TIP3 OH223097 4.072 5.583 0.790 -0.4974 -0.0253 0.1207 2018TIP3 H123098 4.130 5.608 0.862 0.4587 0.2179 -0.7089 2018TIP3 H223099 4.089 5.649 0.722 -2.5302 0.6822 0.2367 2019TIP3 OH223100 3.067 1.234 6.267 0.3072 0.2854 0.2738 2019TIP3 H123101 3.063 1.329 6.274 -1.3602 0.2572 -0.0138 2019TIP3 H223102 3.008 1.212 6.195 0.6338 -0.9687 0.3580 2020TIP3 OH223103 6.406 3.522 1.345 0.0400 0.0610 -0.0333 2020TIP3 H123104 6.370 3.436 1.368 0.8821 -0.2042 0.3085 2020TIP3 H223105 6.401 3.572 1.427 -1.1620 0.6102 -0.4120 2021TIP3 OH223106 0.269 0.319 1.570 0.0363 0.0580 -0.1982 2021TIP3 H123107 0.289 0.233 1.605 -1.5715 0.1814 1.1446 2021TIP3 H223108 0.175 0.316 1.552 0.1905 1.1324 -1.3555 2022TIP3 OH223109 5.898 0.351 7.417 -0.6165 0.0289 -0.0660 2022TIP3 H123110 5.893 0.331 7.511 0.0664 0.4295 0.0646 2022TIP3 H223111 5.963 0.421 7.411 -0.6055 -0.0400 -0.8475 2023TIP3 OH223112 4.265 4.740 6.466 -0.4584 0.4261 0.2752 2023TIP3 H123113 4.297 4.782 6.386 1.3413 -1.4916 -0.1045 2023TIP3 H223114 4.319 4.661 6.475 -3.0040 -1.3284 1.4316 2024TIP3 OH223115 6.466 4.872 1.127 0.4466 0.5666 0.0910 2024TIP3 H123116 6.442 4.902 1.215 -0.6663 0.9627 -0.3298 2024TIP3 H223117 6.391 4.820 1.098 0.5811 0.8634 -0.8147 2025TIP3 OH223118 0.328 4.617 1.194 0.0210 0.3867 -0.1197 2025TIP3 H123119 0.392 4.554 1.227 0.1456 -0.3443 -1.6729 2025TIP3 H223120 0.246 4.592 1.236 0.5920 0.9428 1.4035 2026TIP3 OH223121 0.802 6.445 0.959 0.1898 -0.6164 0.0393 2026TIP3 H123122 0.712 6.436 0.991 0.2719 0.5122 0.6214 2026TIP3 H223123 0.793 6.467 0.867 -0.1727 0.6226 0.3573 2027TIP3 OH223124 2.669 4.574 0.076 -0.0063 -0.4625 -0.9836 2027TIP3 H123125 2.697 4.608 7.516 -0.1273 -0.8575 -1.1833 2027TIP3 H223126 2.691 4.480 0.072 -1.8317 -0.9077 -1.3498 2028TIP3 OH223127 3.890 3.185 1.196 0.3065 -0.0694 0.3673 2028TIP3 H123128 3.973 3.207 1.155 -0.4823 -0.3327 -1.4744 2028TIP3 H223129 3.913 3.129 1.271 1.7570 -0.2255 -0.1715 2029TIP3 OH223130 3.531 5.204 7.488 0.0076 0.6340 0.3209 2029TIP3 H123131 3.448 5.220 7.443 -0.3195 0.8739 0.9909 2029TIP3 H223132 3.588 5.166 7.421 -0.5622 0.6988 -0.2103 2030TIP3 OH223133 5.984 5.309 6.662 0.6594 0.5444 0.1484 2030TIP3 H123134 6.076 5.306 6.636 1.0666 0.7098 1.5273 2030TIP3 H223135 5.959 5.217 6.672 0.3853 0.4548 -1.1131 2031TIP3 OH223136 0.285 2.824 1.048 0.4000 -0.2762 0.0470 2031TIP3 H123137 0.346 2.756 1.021 -0.4110 -1.3544 0.7967 2031TIP3 H223138 0.204 2.776 1.067 -0.5123 1.0415 -0.4109 2032TIP3 OH223139 4.829 0.263 0.206 0.5008 -0.0481 0.2401 2032TIP3 H123140 4.915 0.223 0.193 -0.3854 -1.8157 -0.4700 2032TIP3 H223141 4.820 0.269 0.301 1.5416 0.5205 0.3277 2033TIP3 OH223142 0.421 1.917 0.161 0.4515 0.0264 -0.4384 2033TIP3 H123143 0.416 1.827 0.194 -0.5440 0.2265 -0.0205 2033TIP3 H223144 0.362 1.967 0.217 -1.6565 0.3012 -2.7324 2034TIP3 OH223145 1.224 4.544 1.569 -0.3187 -0.5683 0.4280 2034TIP3 H123146 1.134 4.542 1.603 -0.8644 0.1657 -0.8948 2034TIP3 H223147 1.229 4.468 1.511 0.1446 -0.9928 1.0135 2035TIP3 OH223148 1.403 5.903 6.967 -0.0432 0.2051 -0.2673 2035TIP3 H123149 1.463 5.882 7.039 0.4825 -1.4891 -1.1647 2035TIP3 H223150 1.399 5.999 6.968 0.3596 0.2497 1.6755 2036TIP3 OH223151 3.306 3.958 0.384 0.4326 0.1208 -0.1404 2036TIP3 H123152 3.302 4.034 0.442 -1.1278 -0.3569 0.4370 2036TIP3 H223153 3.234 3.902 0.414 3.5216 -3.2646 1.7401 2037TIP3 OH223154 5.405 2.770 7.252 0.1103 0.4386 0.5075 2037TIP3 H123155 5.435 2.730 7.170 3.7175 1.1023 1.3001 2037TIP3 H223156 5.386 2.695 7.309 -0.4040 -0.0497 -0.2825 2038TIP3 OH223157 2.281 1.382 2.003 -0.6807 0.0685 0.3325 2038TIP3 H123158 2.265 1.320 2.074 -0.5723 -0.7982 -0.3765 2038TIP3 H223159 2.303 1.327 1.927 1.0625 1.0301 0.0863 2039TIP3 OH223160 3.911 3.002 5.945 0.6463 -0.0135 0.2909 2039TIP3 H123161 3.832 2.989 5.997 -0.4447 0.5819 -1.1557 2039TIP3 H223162 3.978 3.025 6.009 -0.3611 -0.4399 1.5408 2040TIP3 OH223163 2.928 0.017 0.079 0.1519 -0.0877 0.5375 2040TIP3 H123164 3.009 0.023 0.029 -0.2402 -0.9964 -0.2358 2040TIP3 H223165 2.951 0.050 0.166 1.3367 -0.3252 0.3314 2041TIP3 OH223166 0.884 1.328 6.387 -0.0910 0.0447 -0.2232 2041TIP3 H123167 0.798 1.366 6.402 -0.3394 -0.2221 -0.9076 2041TIP3 H223168 0.870 1.234 6.393 0.2594 0.0177 0.1867 2042TIP3 OH223169 3.476 0.388 6.773 -0.5535 0.6990 -0.2513 2042TIP3 H123170 3.450 0.348 6.690 1.5868 0.7681 -1.0258 2042TIP3 H223171 3.517 0.317 6.822 -2.1779 0.5536 0.9912 2043TIP3 OH223172 4.802 4.272 0.879 -0.3112 -0.2320 0.5690 2043TIP3 H123173 4.777 4.364 0.871 0.6595 -0.0600 -0.7591 2043TIP3 H223174 4.719 4.224 0.877 -0.7514 0.5335 0.0680 2044TIP3 OH223175 3.912 1.022 1.336 -0.5651 -0.1283 0.5201 2044TIP3 H123176 3.858 1.095 1.367 0.5284 0.5416 0.8771 2044TIP3 H223177 3.956 0.990 1.414 1.8169 1.2378 -0.1733 2045TIP3 OH223178 1.076 4.035 7.157 0.3474 0.1204 -0.6644 2045TIP3 H123179 1.110 4.031 7.246 -0.7544 -0.1164 -0.2479 2045TIP3 H223180 1.150 4.007 7.102 1.0700 0.3921 0.1498 2046TIP3 OH223181 6.226 4.237 5.953 0.4694 -0.0139 0.1223 2046TIP3 H123182 6.186 4.218 5.868 0.3585 0.2271 0.1196 2046TIP3 H223183 6.216 4.156 6.003 -0.1991 0.1046 0.1917 2047TIP3 OH223184 0.239 3.995 2.148 -0.0417 -0.0061 -0.0780 2047TIP3 H123185 0.148 3.996 2.116 0.2598 0.7759 -0.9604 2047TIP3 H223186 0.292 4.013 2.070 0.9895 -1.8400 0.1385 2048TIP3 OH223187 0.292 4.910 6.116 -0.3197 0.0063 -0.0548 2048TIP3 H123188 0.300 4.910 6.211 0.6906 0.9799 -0.1074 2048TIP3 H223189 0.316 4.999 6.090 -2.0370 0.2079 -1.1298 2049TIP3 OH223190 6.074 1.661 2.250 -0.2564 -0.1957 -0.0084 2049TIP3 H123191 6.140 1.641 2.316 -1.6590 0.5852 1.7327 2049TIP3 H223192 6.121 1.712 2.183 1.0022 -0.1119 0.9029 2050TIP3 OH223193 0.562 6.004 0.150 0.0354 0.5314 -0.3971 2050TIP3 H123194 0.654 6.000 0.127 0.0419 0.8961 -0.4370 2050TIP3 H223195 0.526 6.075 0.097 -0.2408 0.4714 -0.2946 2051TIP3 OH223196 4.917 1.228 0.182 0.0215 -0.3520 -0.2781 2051TIP3 H123197 4.913 1.321 0.203 -2.1852 -0.4773 0.1598 2051TIP3 H223198 4.875 1.221 0.096 0.7726 -0.8906 -0.6144 2052TIP3 OH223199 4.189 3.790 1.177 0.0157 -0.1338 0.4619 2052TIP3 H123200 4.281 3.794 1.204 0.0823 1.1201 0.1397 2052TIP3 H223201 4.192 3.757 1.087 0.3175 1.4947 -0.1581 2053TIP3 OH223202 2.266 0.711 0.103 0.2933 0.4497 -0.4580 2053TIP3 H123203 2.260 0.631 0.155 0.9510 0.6010 -0.1375 2053TIP3 H223204 2.325 0.688 0.031 -1.7902 -0.2238 -2.0479 2054TIP3 OH223205 4.832 3.801 6.890 -0.0902 -0.0702 0.1864 2054TIP3 H123206 4.889 3.776 6.963 1.5190 2.6335 -0.0483 2054TIP3 H223207 4.889 3.801 6.813 -0.5592 1.8182 -0.2091 2055TIP3 OH223208 2.206 5.309 1.805 0.6408 0.5112 -0.0644 2055TIP3 H123209 2.166 5.343 1.885 -0.4884 -0.4779 -0.1700 2055TIP3 H223210 2.290 5.274 1.833 0.6196 0.9303 0.5343 2056TIP3 OH223211 5.559 4.352 1.948 0.0957 -0.5848 -0.3798 2056TIP3 H123212 5.574 4.296 2.024 0.5405 -0.6004 -0.4746 2056TIP3 H223213 5.626 4.420 1.954 0.7596 -1.1295 -1.2566 2057TIP3 OH223214 5.934 0.064 1.133 -0.2541 0.5470 0.0333 2057TIP3 H123215 5.841 0.088 1.134 -0.6647 -0.9125 -0.3585 2057TIP3 H223216 5.957 0.057 1.226 -0.9982 -0.6631 0.1505 2058TIP3 OH223217 5.268 5.824 6.841 -0.3130 -0.2098 0.5014 2058TIP3 H123218 5.312 5.834 6.756 -1.3849 -0.4502 -0.1122 2058TIP3 H223219 5.280 5.908 6.885 -2.5062 1.1436 -1.2708 2059TIP3 OH223220 1.140 1.988 6.269 0.4208 0.3992 -0.3371 2059TIP3 H123221 1.132 1.989 6.173 1.8624 -1.2774 -0.5182 2059TIP3 H223222 1.054 1.959 6.299 -0.2595 1.5676 -1.0630 2060TIP3 OH223223 4.558 2.867 1.075 0.0073 0.2045 -0.2799 2060TIP3 H123224 4.511 2.852 1.157 0.9497 -0.6386 0.1361 2060TIP3 H223225 4.647 2.891 1.103 0.8682 -1.8872 -1.0193 2061TIP3 OH223226 6.264 5.469 6.634 -0.2348 -0.0785 -0.0722 2061TIP3 H123227 6.226 5.556 6.629 -1.1331 -0.2747 2.2181 2061TIP3 H223228 6.354 5.484 6.663 0.2331 0.1600 -1.5786 2062TIP3 OH223229 2.489 5.264 6.806 0.3690 0.6292 0.1624 2062TIP3 H123230 2.568 5.267 6.753 0.5570 -0.9187 0.3003 2062TIP3 H223231 2.520 5.241 6.893 -0.1457 1.0071 0.4485 2063TIP3 OH223232 6.381 5.977 5.911 0.4723 -1.0621 -0.2681 2063TIP3 H123233 6.451 5.924 5.949 1.5385 0.0453 -0.6599 2063TIP3 H223234 6.352 6.033 5.982 2.5181 1.0633 -0.9992 2064TIP3 OH223235 4.359 2.096 7.010 -0.2923 0.4352 -0.2762 2064TIP3 H123236 4.397 2.174 6.969 0.9750 -1.1275 -2.2605 2064TIP3 H223237 4.404 2.089 7.094 1.4951 0.4479 -1.1882 2065TIP3 OH223238 3.315 5.248 6.470 -0.1839 0.3404 0.0281 2065TIP3 H123239 3.296 5.218 6.381 2.0538 -0.7841 -0.1423 2065TIP3 H223240 3.360 5.332 6.457 -0.0769 0.2954 0.1106 2066TIP3 OH223241 5.262 0.639 1.130 0.2834 0.4645 0.3445 2066TIP3 H123242 5.239 0.640 1.223 -0.7636 1.7224 0.1072 2066TIP3 H223243 5.189 0.593 1.088 -0.2248 1.5921 -0.0508 2067TIP3 OH223244 5.640 3.858 0.784 -0.6527 0.4848 -0.3664 2067TIP3 H123245 5.668 3.767 0.791 1.2133 1.0262 -0.3405 2067TIP3 H223246 5.668 3.899 0.865 -1.3573 1.1296 -0.4337 2068TIP3 OH223247 1.053 5.770 6.772 -0.3924 0.2843 -0.0877 2068TIP3 H123248 1.129 5.725 6.810 -0.3226 -0.2397 -0.8246 2068TIP3 H223249 0.985 5.763 6.839 -0.1161 -0.1641 0.1498 2069TIP3 OH223250 1.229 3.715 0.131 0.0780 0.4060 -0.1429 2069TIP3 H123251 1.240 3.724 0.037 -0.5318 -0.7537 -0.3494 2069TIP3 H223252 1.318 3.716 0.166 0.3603 -0.0136 -0.8247 2070TIP3 OH223253 2.416 5.222 6.125 -0.6091 0.2408 -0.3112 2070TIP3 H123254 2.326 5.215 6.156 -0.4759 1.5963 0.4366 2070TIP3 H223255 2.442 5.131 6.107 -1.6953 -0.2855 0.6460 2071TIP3 OH223256 3.994 6.361 0.748 0.3156 -0.0207 -0.4803 2071TIP3 H123257 3.912 6.318 0.771 0.0964 0.2024 -0.8307 2071TIP3 H223258 4.053 6.342 0.821 -0.2909 0.4856 0.1619 2072TIP3 OH223259 2.358 4.419 6.555 0.8189 -0.7458 0.2651 2072TIP3 H123260 2.310 4.437 6.475 0.9137 2.0098 0.7462 2072TIP3 H223261 2.451 4.421 6.530 0.8224 -0.9592 0.2579 2073TIP3 OH223262 4.445 5.028 5.666 -0.0451 -0.1832 -0.2574 2073TIP3 H123263 4.484 5.092 5.726 -0.6969 1.2683 -1.3156 2073TIP3 H223264 4.351 5.044 5.673 -0.2125 -1.0435 -0.5338 2074TIP3 OH223265 0.905 1.018 1.782 -0.4266 -0.1855 0.5585 2074TIP3 H123266 0.940 1.026 1.871 0.1547 -0.2414 0.3334 2074TIP3 H223267 0.927 0.929 1.756 0.5474 0.2423 -0.1290 2075TIP3 OH223268 5.097 0.309 7.181 0.1501 0.4885 -0.2408 2075TIP3 H123269 5.151 0.356 7.245 0.1842 0.3668 -0.1806 2075TIP3 H223270 5.099 0.364 7.103 1.2290 -0.0202 -0.5893 2076TIP3 OH223271 5.133 5.634 0.009 -0.3979 0.3471 -0.5125 2076TIP3 H123272 5.089 5.551 0.029 0.7172 0.2060 1.7528 2076TIP3 H223273 5.132 5.640 7.439 -1.9049 -1.4755 -0.6739 2077TIP3 OH223274 4.955 1.261 6.330 -0.2973 0.0638 -0.4660 2077TIP3 H123275 4.994 1.324 6.270 -1.4452 1.9945 0.7357 2077TIP3 H223276 5.006 1.270 6.411 -3.1320 2.8386 1.2349 2078TIP3 OH223277 3.803 4.437 0.234 0.3033 -0.1930 0.3679 2078TIP3 H123278 3.880 4.471 0.279 -0.1842 0.4838 0.7207 2078TIP3 H223279 3.800 4.345 0.257 0.5810 -0.0561 0.9776 2079TIP3 OH223280 1.896 0.630 1.743 -0.3491 -0.0459 -0.2950 2079TIP3 H123281 1.924 0.715 1.708 0.7843 -0.6111 -0.8058 2079TIP3 H223282 1.846 0.652 1.822 1.1682 1.0325 0.4076 2080TIP3 OH223283 2.299 5.465 6.184 -0.1165 0.2627 0.0948 2080TIP3 H123284 2.371 5.409 6.155 -0.9564 0.7458 -3.4020 2080TIP3 H223285 2.329 5.502 6.267 2.1728 -2.1442 0.4768 2081TIP3 OH223286 1.380 2.627 6.331 0.0074 0.1141 0.1086 2081TIP3 H123287 1.300 2.662 6.292 -0.1116 -0.7908 -0.4888 2081TIP3 H223288 1.399 2.548 6.280 1.3862 0.4148 0.1207 2082TIP3 OH223289 5.277 4.236 6.856 -0.1631 -0.2735 0.4078 2082TIP3 H123290 5.230 4.276 6.783 -0.9895 -0.7740 0.6534 2082TIP3 H223291 5.248 4.286 6.933 3.8050 3.1064 0.0754 2083TIP3 OH223292 5.218 2.179 6.367 -0.2311 -0.0862 -0.0489 2083TIP3 H123293 5.251 2.261 6.405 0.3684 -0.6497 0.6784 2083TIP3 H223294 5.195 2.201 6.277 -1.8097 1.3360 0.6401 2084TIP3 OH223295 2.654 5.360 7.202 -0.7319 -0.4193 0.3040 2084TIP3 H123296 2.661 5.440 7.151 -1.1877 -0.9977 -0.6971 2084TIP3 H223297 2.640 5.390 7.292 -0.7798 0.6170 -0.0395 2085TIP3 OH223298 2.619 4.913 5.300 -0.3607 0.0411 0.1800 2085TIP3 H123299 2.588 4.852 5.233 1.2300 -0.4870 -0.1305 2085TIP3 H223300 2.542 4.930 5.354 -1.4451 -0.3107 -1.1696 2086TIP3 OH223301 4.303 3.299 0.523 -0.3555 0.3972 -0.1498 2086TIP3 H123302 4.368 3.321 0.590 -0.0554 -0.8988 0.0304 2086TIP3 H223303 4.356 3.284 0.443 -0.8040 3.0042 -1.0072 2087TIP3 OH223304 3.622 3.694 0.581 -0.1199 -0.1016 0.0023 2087TIP3 H123305 3.557 3.760 0.604 -1.4185 -0.9861 -0.9362 2087TIP3 H223306 3.638 3.646 0.662 0.0953 0.7313 0.4612 2088TIP3 OH223307 1.174 2.819 0.520 -0.0924 0.0414 -0.0904 2088TIP3 H123308 1.162 2.838 0.427 0.4123 -1.2858 -0.4396 2088TIP3 H223309 1.260 2.854 0.540 0.2956 -0.7035 -0.4206 2089TIP3 OH223310 5.550 0.681 7.455 -0.5024 -0.1543 0.5112 2089TIP3 H123311 5.561 0.605 7.513 0.8997 0.0637 0.5630 2089TIP3 H223312 5.584 0.652 7.371 -2.1826 -0.3387 -0.1548 2090TIP3 OH223313 5.320 3.020 0.178 0.4349 -0.6080 0.2397 2090TIP3 H123314 5.246 3.075 0.151 0.9655 -0.0841 -0.1942 2090TIP3 H223315 5.308 3.009 0.272 -0.2251 -0.5722 0.1652 2091TIP3 OH223316 6.162 2.024 1.014 -0.1426 0.5015 -0.1258 2091TIP3 H123317 6.085 1.969 1.029 0.3301 0.0362 0.6748 2091TIP3 H223318 6.147 2.102 1.068 -1.0234 1.4083 -1.6051 2092TIP3 OH223319 4.559 3.362 1.490 -0.2617 -0.0083 0.2522 2092TIP3 H123320 4.567 3.450 1.454 1.6518 -0.9053 -1.7831 2092TIP3 H223321 4.632 3.355 1.552 0.8647 -0.7473 -1.0950 2093TIP3 OH223322 0.455 6.351 4.723 0.0485 0.1940 -0.2826 2093TIP3 H123323 0.397 6.319 4.793 2.6577 -1.8671 1.0811 2093TIP3 H223324 0.421 6.311 4.643 -1.2909 0.2857 0.2068 2094TIP3 OH223325 3.108 4.206 6.082 0.3482 0.1038 -0.3542 2094TIP3 H123326 3.136 4.132 6.029 0.6455 0.3040 -0.4776 2094TIP3 H223327 3.175 4.214 6.150 0.2041 0.1283 -0.2116 2095TIP3 OH223328 2.289 6.132 0.291 0.2029 0.2145 0.2178 2095TIP3 H123329 2.195 6.144 0.309 0.4572 0.1235 1.7279 2095TIP3 H223330 2.333 6.188 0.355 1.2009 0.1044 -0.3478 2096TIP3 OH223331 1.771 1.140 6.805 -0.1055 0.1547 0.0125 2096TIP3 H123332 1.812 1.054 6.808 0.5330 0.4274 -0.5590 2096TIP3 H223333 1.837 1.196 6.764 -0.9080 0.6883 -0.5644 2097TIP3 OH223334 3.685 6.449 0.468 0.0678 -0.1386 -0.5316 2097TIP3 H123335 3.658 6.371 0.419 0.2919 -0.8213 0.4072 2097TIP3 H223336 3.613 0.022 0.455 -0.4565 -0.7637 -0.6890 2098TIP3 OH223337 1.030 0.594 6.799 0.1399 -0.4936 0.3303 2098TIP3 H123338 1.060 0.684 6.785 1.4581 -0.8198 0.8777 2098TIP3 H223339 1.104 0.540 6.771 0.0207 -1.3488 1.5798 2099TIP3 OH223340 6.056 3.024 0.688 -0.1192 -0.0219 -0.3614 2099TIP3 H123341 6.113 3.049 0.761 -0.4299 -2.4420 0.7983 2099TIP3 H223342 5.978 3.079 0.698 0.4870 0.7533 0.1999 2100TIP3 OH223343 5.931 2.375 0.871 -0.2827 -0.5337 0.4128 2100TIP3 H123344 5.967 2.377 0.782 -0.5478 -0.8786 0.2917 2100TIP3 H223345 5.954 2.459 0.909 -0.5144 -0.2201 -0.1242 2101TIP3 OH223346 3.913 4.111 5.753 0.0037 -0.1037 -0.3823 2101TIP3 H123347 3.898 4.182 5.816 -0.2295 -0.1155 -0.4224 2101TIP3 H223348 4.007 4.113 5.737 -0.1541 1.0712 -1.3822 2102TIP3 OH223349 0.708 4.549 1.195 0.1237 0.3365 -0.6906 2102TIP3 H123350 0.747 4.593 1.270 0.4282 -1.5946 0.3578 2102TIP3 H223351 0.636 4.498 1.231 -2.2652 2.3375 -2.3242 2103TIP3 OH223352 5.535 6.273 6.469 0.1651 0.5477 -0.0515 2103TIP3 H123353 5.580 6.191 6.490 -1.1680 -0.2658 -0.2509 2103TIP3 H223354 5.456 6.246 6.422 -0.3267 1.9499 -0.0870 2104TIP3 OH223355 2.539 4.850 1.909 -0.1430 -0.2779 0.4299 2104TIP3 H123356 2.513 4.933 1.949 -1.2264 -0.4528 0.1239 2104TIP3 H223357 2.634 4.856 1.901 -0.0147 0.1810 2.0421 2105TIP3 OH223358 1.726 5.166 5.899 0.6090 -0.2429 -0.4639 2105TIP3 H123359 1.680 5.250 5.893 -0.7645 -1.0400 -1.3548 2105TIP3 H223360 1.715 5.139 5.990 0.8209 0.3890 -0.2416 2106TIP3 OH223361 6.274 2.609 5.707 -0.1552 0.1493 -0.1963 2106TIP3 H123362 6.257 2.542 5.641 -3.2128 -0.5571 1.1848 2106TIP3 H223363 6.358 2.584 5.746 0.1213 -1.2227 -1.5862 2107TIP3 OH223364 2.170 6.293 1.373 -0.2328 -0.6354 -0.2866 2107TIP3 H123365 2.119 6.315 1.451 -0.1008 3.8341 -1.1880 2107TIP3 H223366 2.261 6.306 1.400 -0.1676 0.5439 -0.9904 2108TIP3 OH223367 1.149 3.013 7.454 0.2385 -0.0983 -0.0178 2108TIP3 H123368 1.164 3.014 7.359 0.1911 -1.9167 -0.0793 2108TIP3 H223369 1.224 2.965 7.489 -0.5588 -0.8585 0.6848 2109TIP3 OH223370 0.745 0.618 6.839 0.5946 0.0415 0.4318 2109TIP3 H123371 0.730 0.631 6.745 1.4453 -0.2799 0.2352 2109TIP3 H223372 0.828 0.569 6.843 -1.2567 -3.3232 1.1763 2110TIP3 OH223373 1.163 4.155 0.968 -0.5231 0.5327 0.5582 2110TIP3 H123374 1.222 4.223 0.936 -0.6275 -0.2138 -1.3261 2110TIP3 H223375 1.076 4.191 0.954 -0.6689 -0.7238 -2.4734 2111TIP3 OH223376 2.251 2.521 6.153 0.1232 0.4503 0.1429 2111TIP3 H123377 2.270 2.615 6.152 0.7967 0.3341 -1.8867 2111TIP3 H223378 2.157 2.516 6.172 -0.6315 1.7458 -2.7145 2112TIP3 OH223379 6.194 2.835 5.880 0.3899 0.0856 -0.3797 2112TIP3 H123380 6.221 2.766 5.820 1.5532 0.2223 -0.0501 2112TIP3 H223381 6.166 2.790 5.959 -0.7104 -0.0742 -0.8446 2113TIP3 OH223382 3.686 1.782 0.724 0.8510 -0.2753 0.5300 2113TIP3 H123383 3.760 1.832 0.759 2.2697 -3.0972 1.9590 2113TIP3 H223384 3.685 1.802 0.631 1.1341 2.5273 1.0515 2114TIP3 OH223385 6.232 0.859 6.944 -0.2695 -0.0194 0.2214 2114TIP3 H123386 6.299 0.844 6.878 0.8176 1.0266 1.0469 2114TIP3 H223387 6.255 0.801 7.016 0.6374 1.3577 1.0942 2115TIP3 OH223388 6.393 0.354 0.348 0.3016 0.2709 -0.2414 2115TIP3 H123389 6.356 0.412 0.282 -0.2500 1.0761 0.7479 2115TIP3 H223390 6.479 0.329 0.314 1.3245 3.0648 0.0631 2116TIP3 OH223391 2.491 2.086 7.272 -0.5084 -0.2918 -0.4354 2116TIP3 H123392 2.438 2.165 7.262 -1.8398 -1.3041 -1.9817 2116TIP3 H223393 2.540 2.099 7.353 -2.3341 1.1838 0.5048 2117TIP3 OH223394 3.831 5.714 0.968 -0.3412 -0.2420 0.1914 2117TIP3 H123395 3.915 5.748 0.936 -0.9902 0.5601 -0.6723 2117TIP3 H223396 3.787 5.681 0.890 -0.4617 -1.5325 0.7716 2118TIP3 OH223397 3.494 6.476 1.521 -0.4116 -0.4627 0.5100 2118TIP3 H123398 3.455 0.014 1.438 0.8693 -0.4967 -0.1186 2118TIP3 H223399 3.477 6.382 1.526 -2.3351 -0.1365 1.3302 2119TIP3 OH223400 3.995 0.833 6.403 0.0325 -0.6109 0.2277 2119TIP3 H123401 4.046 0.793 6.473 1.4646 0.9445 0.1401 2119TIP3 H223402 3.969 0.919 6.438 0.1863 -0.0955 -0.8833 2120TIP3 OH223403 2.311 6.029 7.340 0.0975 0.0240 -0.0047 2120TIP3 H123404 2.371 5.971 7.294 2.3203 1.2733 1.1481 2120TIP3 H223405 2.360 6.059 7.416 -2.0774 1.0170 1.1103 2121TIP3 OH223406 5.262 5.600 0.708 0.1344 -0.1705 -0.3453 2121TIP3 H123407 5.328 5.555 0.656 0.3945 -1.2647 0.8606 2121TIP3 H223408 5.186 5.542 0.706 0.4581 -0.6884 1.2009 2122TIP3 OH223409 3.114 2.555 1.297 0.1243 0.1508 0.5301 2122TIP3 H123410 3.030 2.592 1.270 1.0498 0.6629 -1.9067 2122TIP3 H223411 3.094 2.465 1.322 -1.0836 0.0806 -0.5993 2123TIP3 OH223412 0.767 4.214 0.629 -0.3917 0.0481 -0.1048 2123TIP3 H123413 0.692 4.194 0.685 1.2268 -0.3655 2.0034 2123TIP3 H223414 0.760 4.152 0.556 -2.6712 0.7654 -0.5787 2124TIP3 OH223415 4.098 1.383 6.160 0.1044 -0.5241 -0.4383 2124TIP3 H123416 4.022 1.430 6.126 -0.9511 -1.2946 0.7776 2124TIP3 H223417 4.099 1.301 6.110 -0.6308 -1.0617 0.4131 2125TIP3 OH223418 0.866 0.546 0.063 -0.5227 -0.0861 0.5166 2125TIP3 H123419 0.920 0.467 0.061 -0.3484 -0.0596 2.2630 2125TIP3 H223420 0.875 0.579 0.153 -0.3042 2.1279 -0.2434 2126TIP3 OH223421 0.735 1.113 0.112 -0.7635 0.0214 -0.1978 2126TIP3 H123422 0.691 1.034 0.143 1.8264 -1.1255 0.8545 2126TIP3 H223423 0.732 1.173 0.186 -1.1003 0.1880 -0.3458 2127TIP3 OH223424 4.172 5.049 5.712 -0.1730 -0.2970 -0.2869 2127TIP3 H123425 4.118 4.970 5.718 -1.8743 0.5892 -2.5258 2127TIP3 H223426 4.121 5.109 5.657 1.2053 2.2673 1.0416 2128TIP3 OH223427 5.667 0.023 1.142 0.9850 -0.0386 0.3134 2128TIP3 H123428 5.644 0.041 1.233 -0.6284 -0.0475 -0.0683 2128TIP3 H223429 5.619 6.432 1.121 -1.2356 1.6540 -1.4584 2129TIP3 OH223430 4.341 0.384 1.428 0.0520 0.3078 0.1918 2129TIP3 H123431 4.369 0.296 1.456 -0.8850 0.0631 0.3947 2129TIP3 H223432 4.287 0.416 1.500 -0.9206 0.4025 -0.5599 2130TIP3 OH223433 6.089 3.584 5.787 0.5713 -0.1049 0.9825 2130TIP3 H123434 6.043 3.669 5.786 1.5590 0.4540 1.7647 2130TIP3 H223435 6.178 3.605 5.758 0.7116 -0.9583 0.7816 2131TIP3 OH223436 1.586 4.150 1.021 0.1904 -0.0097 -0.6863 2131TIP3 H123437 1.632 4.100 0.954 0.6319 0.2912 -0.6112 2131TIP3 H223438 1.620 4.116 1.104 2.4158 2.0930 -0.6124 2132TIP3 OH223439 0.320 2.084 7.445 -0.0036 0.4703 -0.3289 2132TIP3 H123440 0.397 2.138 7.464 -0.8103 0.9090 2.0376 2132TIP3 H223441 0.322 2.016 7.512 -1.7189 0.5389 -0.1752 2133TIP3 OH223442 2.504 2.500 0.371 0.0865 -0.0912 0.1035 2133TIP3 H123443 2.547 2.414 0.365 -0.2703 -0.2910 0.3169 2133TIP3 H223444 2.411 2.480 0.360 0.0522 0.3436 -0.4154 2134TIP3 OH223445 3.029 3.147 7.421 0.0234 0.7450 0.6762 2134TIP3 H123446 3.090 3.086 7.463 -1.8680 -0.6089 1.5829 2134TIP3 H223447 3.015 3.110 7.334 1.3295 1.6850 0.0434 2135TIP3 OH223448 0.728 4.210 0.285 -0.2662 -0.7938 0.8245 2135TIP3 H123449 0.675 4.290 0.279 4.0295 2.3856 -0.0407 2135TIP3 H223450 0.712 4.164 0.203 -1.0164 0.5352 0.1960 2136TIP3 OH223451 5.507 4.860 7.009 -0.3199 0.5549 0.1439 2136TIP3 H123452 5.517 4.821 7.095 -1.2979 0.7217 0.3513 2136TIP3 H223453 5.500 4.786 6.949 1.8388 0.4308 -0.0129 2137TIP3 OH223454 0.071 4.943 0.430 -0.0616 -0.4887 -0.0821 2137TIP3 H123455 0.018 5.022 0.434 -0.3479 -0.6364 -0.7973 2137TIP3 H223456 0.064 4.913 0.340 0.2260 -1.2085 0.1195 2138TIP3 OH223457 2.408 1.316 0.684 0.3638 -0.2372 -0.5851 2138TIP3 H123458 2.447 1.372 0.751 1.3648 -1.5528 -0.0385 2138TIP3 H223459 2.313 1.323 0.699 0.4610 1.3326 -0.5745 2139TIP3 OH223460 0.932 4.252 7.104 -0.6095 -0.0649 0.2329 2139TIP3 H123461 0.990 4.176 7.098 -0.0139 0.2556 1.5335 2139TIP3 H223462 0.992 4.327 7.116 -1.2504 0.3725 0.7851 2140TIP3 OH223463 5.867 1.252 6.314 -0.1802 -0.0281 1.1779 2140TIP3 H123464 5.869 1.194 6.390 0.9542 0.6676 1.7104 2140TIP3 H223465 5.850 1.194 6.240 -1.5546 -0.6733 1.9814 2141TIP3 OH223466 0.436 4.474 0.769 -0.0149 0.9095 0.3357 2141TIP3 H123467 0.359 4.461 0.823 0.4647 -3.3795 0.3637 2141TIP3 H223468 0.510 4.472 0.830 0.3078 0.4295 -0.0547 2142TIP3 OH223469 1.979 2.479 7.406 -0.3543 0.4497 0.0391 2142TIP3 H123470 2.024 2.558 7.379 1.5817 -0.1808 1.2352 2142TIP3 H223471 1.989 2.476 7.501 1.5015 -2.2443 -0.1357 2143TIP3 OH223472 6.059 2.364 5.946 0.2219 -0.0897 0.5324 2143TIP3 H123473 5.992 2.299 5.925 0.0768 0.2899 -0.2320 2143TIP3 H223474 6.141 2.325 5.915 -0.0760 0.7618 -1.5733 2144TIP3 OH223475 5.250 5.387 6.708 -0.8722 -0.3589 0.1369 2144TIP3 H123476 5.156 5.383 6.721 -1.2722 1.0391 -1.9065 2144TIP3 H223477 5.276 5.296 6.694 -1.9869 -0.7090 0.2379 2145TIP3 OH223478 0.838 1.598 0.336 0.1090 0.4202 0.2394 2145TIP3 H123479 0.898 1.638 0.272 0.1832 0.6166 0.4316 2145TIP3 H223480 0.792 1.672 0.375 -1.5119 0.1985 -1.1147 2146TIP3 OH223481 2.708 1.024 1.865 -0.5079 -0.3098 0.3259 2146TIP3 H123482 2.647 1.061 1.929 -0.2385 -1.6618 1.4308 2146TIP3 H223483 2.775 1.091 1.854 -1.6478 0.7962 -0.1660 2147TIP3 OH223484 5.632 0.407 1.581 -0.3476 0.3307 -0.3145 2147TIP3 H123485 5.650 0.449 1.498 1.9964 1.1494 0.5484 2147TIP3 H223486 5.712 0.358 1.602 -0.9623 -0.0375 1.3461 2148TIP3 OH223487 1.732 3.784 0.584 -0.2179 -0.2615 -0.8279 2148TIP3 H123488 1.825 3.799 0.600 -0.6824 0.0991 2.1152 2148TIP3 H223489 1.701 3.865 0.543 0.4652 0.2071 -0.4305 2149TIP3 OH223490 2.477 4.353 6.852 -0.0086 -0.0934 0.0321 2149TIP3 H123491 2.417 4.366 6.779 0.5343 -1.0505 -0.6094 2149TIP3 H223492 2.476 4.258 6.867 -0.1113 0.0839 1.2761 2150TIP3 OH223493 5.765 4.934 6.873 -0.4703 -0.1406 0.0507 2150TIP3 H123494 5.830 4.932 6.944 -0.9114 -3.9705 0.5525 2150TIP3 H223495 5.682 4.952 6.917 -0.2834 1.1676 -0.0877 2151TIP3 OH223496 5.770 6.483 1.601 -0.2407 -0.0941 -0.3122 2151TIP3 H123497 5.706 0.035 1.543 0.0455 1.0368 0.1515 2151TIP3 H223498 5.804 0.066 1.654 -0.0101 -0.9892 0.7977 2152TIP3 OH223499 4.608 4.723 0.235 0.1518 0.1697 0.6431 2152TIP3 H123500 4.666 4.721 0.312 3.3610 -0.2963 -1.6097 2152TIP3 H223501 4.649 4.787 0.177 -1.2990 -0.6073 -1.3238 2153TIP3 OH223502 3.604 5.644 6.662 -0.8523 -0.7977 -0.3543 2153TIP3 H123503 3.671 5.634 6.730 -1.8354 -2.7136 0.4026 2153TIP3 H223504 3.527 5.675 6.708 -1.0382 -0.3944 -0.9206 2154TIP3 OH223505 2.862 4.875 0.139 -0.3482 0.2746 -0.0780 2154TIP3 H123506 2.833 4.810 0.203 -2.5590 0.9551 -0.2989 2154TIP3 H223507 2.957 4.880 0.151 -0.2440 -2.1844 0.6748 2155TIP3 OH223508 1.417 2.260 1.202 1.0801 0.1548 0.0422 2155TIP3 H123509 1.371 2.222 1.277 -0.4025 -0.0101 -0.9246 2155TIP3 H223510 1.458 2.339 1.238 0.0402 0.3177 0.9403 2156TIP3 OH223511 6.446 2.867 2.137 0.1637 -0.0553 -0.5162 2156TIP3 H123512 6.386 2.837 2.069 -1.2300 -0.9034 1.0052 2156TIP3 H223513 6.397 2.934 2.185 1.3891 1.0584 -0.7684 2157TIP3 OH223514 2.666 2.896 5.177 -0.6421 -0.0235 0.2977 2157TIP3 H123515 2.728 2.844 5.228 0.3637 1.0248 0.1982 2157TIP3 H223516 2.654 2.845 5.096 1.3915 0.4737 -0.3945 2158TIP3 OH223517 1.714 1.679 2.008 0.2464 -0.4454 -0.1314 2158TIP3 H123518 1.766 1.621 2.063 1.4696 0.6624 -0.0774 2158TIP3 H223519 1.778 1.734 1.962 -0.7905 -0.3841 -1.6078 2159TIP3 OH223520 0.128 1.923 6.497 -0.3004 -0.6309 -0.4453 2159TIP3 H123521 0.182 1.998 6.470 -0.7110 -0.7491 -1.6841 2159TIP3 H223522 0.138 1.919 6.592 1.3840 -0.2800 -0.5704 2160TIP3 OH223523 3.568 6.207 0.414 0.3878 0.2027 0.5847 2160TIP3 H123524 3.501 6.173 0.473 1.7576 -1.0788 1.4616 2160TIP3 H223525 3.583 6.136 0.352 0.6803 0.6229 0.1655 2161TIP3 OH223526 3.231 5.310 5.715 -0.3077 -0.4269 -0.0557 2161TIP3 H123527 3.178 5.259 5.776 0.6506 -2.4186 -0.8024 2161TIP3 H223528 3.174 5.323 5.639 -0.1922 -1.4166 -0.3250 2162TIP3 OH223529 4.178 1.163 1.307 0.1883 0.2886 -0.7514 2162TIP3 H123530 4.176 1.093 1.372 -1.3065 2.7153 2.0540 2162TIP3 H223531 4.196 1.118 1.224 0.9440 -3.1501 1.0816 2163TIP3 OH223532 2.474 4.948 0.030 0.5825 0.0668 0.7052 2163TIP3 H123533 2.494 5.031 7.513 -2.4143 0.2878 -0.5030 2163TIP3 H223534 2.492 4.964 0.123 1.8277 1.4462 0.2622 2164TIP3 OH223535 2.924 4.829 0.537 -0.0334 0.0348 0.1690 2164TIP3 H123536 2.967 4.846 0.621 -1.6446 -0.3676 1.0984 2164TIP3 H223537 2.945 4.906 0.484 1.2458 0.1609 0.8058 2165TIP3 OH223538 2.065 0.242 0.516 -0.4258 0.0079 -0.7635 2165TIP3 H123539 2.103 0.271 0.433 -1.8663 0.6863 -1.2094 2165TIP3 H223540 1.995 0.182 0.490 -0.4351 -0.3191 -0.0005 2166TIP3 OH223541 6.061 6.024 0.365 0.4733 0.2752 0.2405 2166TIP3 H123542 6.003 5.951 0.341 0.1168 0.6117 0.0610 2166TIP3 H223543 6.148 5.985 0.370 0.5810 0.1710 -1.6269 2167TIP3 OH223544 4.115 1.698 0.647 0.1978 0.0635 -0.2920 2167TIP3 H123545 4.063 1.633 0.599 0.5170 -0.9123 0.6517 2167TIP3 H223546 4.134 1.765 0.582 1.2452 -1.5586 -1.7759 2168TIP3 OH223547 4.511 1.800 1.172 -0.2736 -0.8986 -0.1229 2168TIP3 H123548 4.511 1.747 1.252 0.4218 0.2380 0.6621 2168TIP3 H223549 4.442 1.864 1.186 -0.0815 -0.6313 -0.3887 2169TIP3 OH223550 1.078 3.922 0.612 -0.4833 -0.6612 0.4464 2169TIP3 H123551 1.071 3.943 0.519 3.0510 -1.5927 -0.1946 2169TIP3 H223552 1.066 4.006 0.657 1.2542 0.5411 -1.1713 2170TIP3 OH223553 0.710 3.988 0.475 -0.0933 0.4430 -0.7214 2170TIP3 H123554 0.629 3.945 0.504 -0.3811 1.2150 -0.3421 2170TIP3 H223555 0.745 3.930 0.407 -2.7386 1.7396 -3.3761 2171TIP3 OH223556 1.384 2.994 6.033 0.1218 -0.0982 0.0180 2171TIP3 H123557 1.384 2.906 5.995 1.8191 -0.2255 0.2291 2171TIP3 H223558 1.460 3.037 5.994 2.6451 -0.5557 3.9135 2172TIP3 OH223559 5.006 2.873 0.320 0.1116 0.3845 0.5953 2172TIP3 H123560 4.977 2.808 0.256 -0.4468 0.5339 0.6859 2172TIP3 H223561 5.069 2.827 0.375 1.7379 0.6637 -0.9634 2173TIP3 OH223562 3.847 2.621 0.334 0.6813 -0.3202 -0.1430 2173TIP3 H123563 3.822 2.709 0.362 2.2880 -0.2434 1.2012 2173TIP3 H223564 3.832 2.621 0.239 -1.1520 0.7451 0.0962 2174TIP3 OH223565 4.650 3.211 0.745 -0.6047 0.7623 -0.2003 2174TIP3 H123566 4.600 3.131 0.765 2.1832 -0.8174 1.1199 2174TIP3 H223567 4.690 3.194 0.660 -0.6117 1.0947 -0.2719 2175TIP3 OH223568 2.607 5.761 6.188 -0.2882 0.3190 -0.1885 2175TIP3 H123569 2.536 5.714 6.232 -0.5152 1.6944 0.9801 2175TIP3 H223570 2.622 5.712 6.107 -1.8899 -0.5578 0.0180 2176TIP3 OH223571 4.225 1.037 6.290 0.0549 0.3870 -0.0674 2176TIP3 H123572 4.303 1.090 6.310 0.7584 -0.0108 -1.5814 2176TIP3 H223573 4.255 0.947 6.301 0.3158 0.1736 -2.1699 2177TIP3 OH223574 0.870 2.954 0.299 -0.1513 -0.3354 0.0158 2177TIP3 H123575 0.858 2.961 0.393 1.5379 -1.6107 0.3708 2177TIP3 H223576 0.794 2.903 0.269 -1.2911 1.0204 0.4748 2178TIP3 OH223577 1.881 4.533 6.292 -0.3173 0.0886 0.0462 2178TIP3 H123578 1.857 4.501 6.379 0.6964 -1.6542 -0.2696 2178TIP3 H223579 1.801 4.573 6.259 -1.8740 -2.5469 0.3384 2179TIP3 OH223580 2.057 5.933 0.929 -0.3229 0.0394 -0.4048 2179TIP3 H123581 1.998 5.863 0.955 1.1942 -0.4028 2.3091 2179TIP3 H223582 2.119 5.892 0.869 -0.2485 -0.6010 0.1041 2180TIP3 OH223583 5.609 6.165 7.018 -0.5040 0.3030 0.3404 2180TIP3 H123584 5.579 6.204 6.935 1.5714 0.6999 -0.2718 2180TIP3 H223585 5.702 6.188 7.023 0.0240 -1.9004 1.5366 2181TIP3 OH223586 3.402 6.028 0.551 -0.6847 0.1998 -0.3100 2181TIP3 H123587 3.308 6.016 0.558 -0.6335 -0.5679 -0.9049 2181TIP3 H223588 3.438 5.940 0.543 0.1752 0.4097 0.8792 2182TIP3 OH223589 4.013 3.890 0.823 0.5985 0.0355 -0.1744 2182TIP3 H123590 3.983 3.961 0.767 -1.2666 -1.5498 -1.3199 2182TIP3 H223591 3.959 3.815 0.798 0.9984 -1.2535 2.4587 2183TIP3 OH223592 6.058 2.863 6.402 -0.0750 0.0949 -0.5087 2183TIP3 H123593 6.023 2.882 6.489 -2.7743 -1.9025 -1.0296 2183TIP3 H223594 6.110 2.941 6.380 -0.1874 1.1252 2.3911 2184TIP3 OH223595 2.607 5.508 7.467 -0.5930 0.1607 0.1281 2184TIP3 H123596 2.640 5.509 0.032 1.1677 -1.1955 -0.4322 2184TIP3 H223597 2.612 5.599 7.438 3.3995 0.0560 -0.0614 2185TIP3 OH223598 6.166 6.399 7.048 -0.1642 -0.6087 0.0901 2185TIP3 H123599 6.180 6.410 7.142 -0.6025 -2.3282 0.3856 2185TIP3 H223600 6.128 6.483 7.019 1.0209 0.3456 1.2020 2186TIP3 OH223601 0.756 1.607 6.747 -0.2553 0.3301 -0.3781 2186TIP3 H123602 0.674 1.585 6.704 -1.1964 0.8995 1.0631 2186TIP3 H223603 0.738 1.688 6.795 1.3739 0.9076 -0.6659 2187TIP3 OH223604 0.179 3.876 0.470 0.4306 -0.1523 0.2130 2187TIP3 H123605 0.198 3.970 0.471 0.4434 -0.1545 0.9180 2187TIP3 H223606 0.110 3.866 0.404 1.0753 0.2154 -0.5287 2188TIP3 OH223607 2.408 4.680 6.773 0.3104 0.1015 0.5499 2188TIP3 H123608 2.325 4.645 6.740 1.3831 -2.6248 0.4785 2188TIP3 H223609 2.389 4.772 6.794 -1.8279 0.5504 -2.6012 2189TIP3 OH223610 1.154 5.550 1.378 0.2081 -0.1954 -0.0256 2189TIP3 H123611 1.093 5.597 1.322 -0.3837 -1.3494 -0.3936 2189TIP3 H223612 1.105 5.530 1.458 0.0624 -1.1472 -0.3325 2190TIP3 OH223613 2.070 5.471 6.914 0.2885 -0.1770 -0.0261 2190TIP3 H123614 2.073 5.563 6.942 -3.3745 0.3744 -0.9242 2190TIP3 H223615 2.148 5.461 6.859 0.8708 2.3685 0.1784 2191TIP3 OH223616 2.862 2.464 6.072 -0.1582 0.0119 0.0575 2191TIP3 H123617 2.860 2.525 5.998 1.0646 -0.4269 -0.3620 2191TIP3 H223618 2.778 2.478 6.116 -0.8251 0.4511 -1.2675 2192TIP3 OH223619 6.134 0.571 6.978 0.1430 0.5200 0.2816 2192TIP3 H123620 6.204 0.585 7.042 0.6337 0.5874 -0.2690 2192TIP3 H223621 6.054 0.586 7.028 0.5075 0.2666 0.9644 2193TIP3 OH223622 2.487 1.994 6.898 -0.3038 -0.1679 0.6060 2193TIP3 H123623 2.530 1.960 6.976 0.0730 2.5098 1.6897 2193TIP3 H223624 2.398 1.958 6.902 -0.0755 -0.6389 1.8979 2194TIP3 OH223625 6.320 5.101 6.680 -0.0544 0.3692 0.0700 2194TIP3 H123626 6.246 5.057 6.722 0.0917 -0.7152 -0.7529 2194TIP3 H223627 6.391 5.037 6.683 -0.2068 -0.0178 -2.2978 2195TIP3 OH223628 5.415 2.245 6.605 0.0881 0.1799 0.2023 2195TIP3 H123629 5.421 2.202 6.691 -2.5051 -1.2458 -0.2295 2195TIP3 H223630 5.451 2.181 6.544 -2.6408 -1.0513 -0.2876 2196TIP3 OH223631 2.761 4.216 0.673 -0.3094 0.2275 0.0510 2196TIP3 H123632 2.687 4.156 0.684 -1.0056 1.0882 0.1867 2196TIP3 H223633 2.815 4.176 0.605 -1.3893 0.0334 -0.7114 2197TIP3 OH223634 1.277 6.308 6.069 0.2828 -0.0072 0.1946 2197TIP3 H123635 1.212 6.246 6.103 -1.1657 -0.8379 -3.5680 2197TIP3 H223636 1.225 6.377 6.029 1.8568 1.5006 0.6329 2198TIP3 OH223637 4.378 5.895 6.404 0.0896 -0.6486 -0.2602 2198TIP3 H123638 4.415 5.829 6.345 -0.1353 -1.2796 0.3006 2198TIP3 H223639 4.290 5.864 6.424 0.3206 -0.6743 0.7642 2199TIP3 OH223640 5.544 3.251 5.960 -0.2483 0.3101 -0.2452 2199TIP3 H123641 5.620 3.298 5.924 0.1235 -0.1608 -0.0907 2199TIP3 H223642 5.508 3.311 6.026 0.0844 0.4747 -0.2093 2200TIP3 OH223643 0.006 5.448 5.122 0.3713 0.3947 0.5294 2200TIP3 H123644 6.472 5.502 5.197 0.7062 -0.1428 1.0294 2200TIP3 H223645 0.087 5.486 5.088 0.0666 0.8115 0.2600 2201TIP3 OH223646 5.481 6.452 0.232 0.5763 0.3230 -0.4079 2201TIP3 H123647 5.574 6.469 0.247 -0.1250 1.7571 3.5552 2201TIP3 H223648 5.439 0.047 0.251 -1.6023 -0.5439 -1.1998 2202TIP3 OH223649 5.415 3.257 7.431 -0.4929 -0.1370 -0.4015 2202TIP3 H123650 5.442 3.318 7.362 2.5294 -1.7378 -0.7777 2202TIP3 H223651 5.396 3.176 7.385 0.0738 -0.7916 0.5005 2203TIP3 OH223652 1.083 2.316 1.630 -0.4715 -0.1037 -0.2510 2203TIP3 H123653 1.104 2.324 1.537 -0.7025 -0.5454 -0.3425 2203TIP3 H223654 1.026 2.390 1.649 0.7656 0.8408 -0.1142 2204TIP3 OH223655 6.311 5.903 0.427 -0.4375 0.4590 -0.6536 2204TIP3 H123656 6.401 5.930 0.445 0.4108 -1.0099 -2.3841 2204TIP3 H223657 6.314 5.807 0.431 -1.9961 0.3963 -0.4765 2205TIP3 OH223658 3.834 1.651 6.625 -0.3072 0.0124 0.1561 2205TIP3 H123659 3.902 1.647 6.558 -1.4353 0.9338 -1.0996 2205TIP3 H223660 3.869 1.600 6.698 1.6807 0.3814 -0.4736 2206TIP3 OH223661 3.677 4.680 5.688 -0.0848 -0.6554 0.1705 2206TIP3 H123662 3.628 4.600 5.671 -0.8008 -0.2219 0.1845 2206TIP3 H223663 3.754 4.673 5.631 -0.2636 -1.2353 -0.0097 2207TIP3 OH223664 1.443 2.323 7.370 -0.5317 0.5106 -0.5301 2207TIP3 H123665 1.446 2.277 7.453 -1.4627 -0.1359 -0.8298 2207TIP3 H223666 1.440 2.415 7.393 1.1240 0.4408 0.0886 2208TIP3 OH223667 3.878 2.937 7.025 -0.0861 0.2043 0.3307 2208TIP3 H123668 3.827 2.893 6.957 -2.4090 1.6541 1.0150 2208TIP3 H223669 3.964 2.895 7.022 -1.2549 -2.3039 -0.9737 2209TIP3 OH223670 1.044 2.526 6.317 0.1378 -0.1446 -0.2510 2209TIP3 H123671 1.055 2.613 6.280 -0.2045 -0.6018 -1.4678 2209TIP3 H223672 1.113 2.473 6.276 -0.5421 -0.7675 -0.6270 2210TIP3 OH223673 1.677 0.149 0.610 0.3383 0.2447 0.2256 2210TIP3 H123674 1.603 0.123 0.666 0.3593 2.6861 1.5048 2210TIP3 H223675 1.751 0.098 0.643 0.0159 0.5366 1.4508 2211TIP3 OH223676 3.083 4.597 6.648 0.5278 -0.0995 0.1603 2211TIP3 H123677 3.098 4.599 6.554 -0.7231 1.2270 -0.0366 2211TIP3 H223678 3.128 4.517 6.677 0.5295 -0.7916 -1.6132 2212TIP3 OH223679 2.240 0.358 5.360 0.0879 0.6875 -0.0707 2212TIP3 H123680 2.159 0.308 5.350 0.0578 0.6622 0.2917 2212TIP3 H223681 2.223 0.441 5.314 0.0695 0.4451 -0.5070 2213TIP3 OH223682 5.856 3.867 0.111 -0.8742 -0.0776 0.0991 2213TIP3 H123683 5.765 3.897 0.103 -0.6692 0.9487 1.3942 2213TIP3 H223684 5.863 3.838 0.201 -0.0072 -0.5158 -0.1058 2214TIP3 OH223685 3.841 6.001 7.212 0.1603 -0.2023 0.0768 2214TIP3 H123686 3.882 6.079 7.176 -0.6012 0.6478 1.0088 2214TIP3 H223687 3.868 6.000 7.304 -1.6359 0.2125 0.6401 2215TIP3 OH223688 2.182 4.401 1.757 0.1252 0.0789 -0.1391 2215TIP3 H123689 2.105 4.364 1.713 -1.2663 0.7919 1.5718 2215TIP3 H223690 2.161 4.494 1.767 1.5428 0.4244 -0.2690 2216TIP3 OH223691 3.858 2.426 0.963 -0.0447 -0.1708 0.5605 2216TIP3 H123692 3.944 2.406 0.928 0.1559 -0.5225 1.2323 2216TIP3 H223693 3.797 2.382 0.904 0.3043 -1.1217 0.8921 2217TIP3 OH223694 5.181 0.998 5.692 0.0373 -0.3493 -0.1938 2217TIP3 H123695 5.160 0.992 5.786 -0.1341 -1.1463 -0.2809 2217TIP3 H223696 5.133 1.076 5.663 -2.9726 -2.1304 -0.3970 2218TIP3 OH223697 3.983 0.117 7.197 -0.1662 0.0471 0.3602 2218TIP3 H123698 3.889 0.127 7.183 -0.0627 0.8365 0.1880 2218TIP3 H223699 3.991 0.073 7.281 -0.6650 1.5263 1.2017 2219TIP3 OH223700 5.444 5.311 1.966 -0.2025 0.1302 -0.1779 2219TIP3 H123701 5.393 5.296 1.886 1.2389 1.0118 -1.3023 2219TIP3 H223702 5.434 5.404 1.984 0.2463 0.1253 0.1149 2220TIP3 OH223703 5.845 2.438 0.029 -0.3238 0.4945 0.0550 2220TIP3 H123704 5.790 2.368 7.518 -1.0577 1.3816 -0.5750 2220TIP3 H223705 5.916 2.391 0.074 -0.9009 -0.6549 -0.1934 2221TIP3 OH223706 3.180 4.646 5.974 0.6161 -0.6421 0.2786 2221TIP3 H123707 3.145 4.657 5.886 -0.3496 0.1651 0.7332 2221TIP3 H223708 3.248 4.580 5.966 0.7062 -0.3935 -1.1097 2222TIP3 OH223709 0.909 4.277 0.978 0.5469 -0.0171 0.3625 2222TIP3 H123710 0.885 4.240 1.063 1.2099 -0.1891 0.4849 2222TIP3 H223711 0.877 4.213 0.914 0.3656 -0.0645 0.4981 2223TIP3 OH223712 5.165 0.260 5.548 0.0196 -0.1966 0.0550 2223TIP3 H123713 5.146 0.345 5.588 -3.3409 -0.6299 -0.4066 2223TIP3 H223714 5.181 0.202 5.623 0.3378 0.3728 0.4415 2224TIP3 OH223715 0.264 5.980 1.977 0.4156 -0.3285 0.0230 2224TIP3 H123716 0.322 5.975 2.052 -0.1220 1.9047 0.6627 2224TIP3 H223717 0.315 6.026 1.910 0.1649 -0.3762 -0.2034 2225TIP3 OH223718 5.269 3.017 0.664 0.5834 -0.4084 0.3564 2225TIP3 H123719 5.351 3.050 0.699 1.2776 -2.5681 0.9511 2225TIP3 H223720 5.214 3.001 0.741 0.6159 -1.4142 0.1902 2226TIP3 OH223721 3.021 2.912 6.237 -0.1040 0.0456 0.1363 2226TIP3 H123722 2.961 2.985 6.248 -2.6899 -1.9579 0.2162 2226TIP3 H223723 2.977 2.853 6.176 1.3598 -1.9649 0.8936 2227TIP3 OH223724 2.956 3.114 6.951 0.0114 0.4836 0.1282 2227TIP3 H123725 3.029 3.103 6.890 0.9557 0.0638 1.3120 2227TIP3 H223726 2.888 3.055 6.918 0.2097 0.8199 -0.9338 2228TIP3 OH223727 2.638 6.005 6.031 0.4858 0.5000 -0.0616 2228TIP3 H123728 2.624 5.954 6.110 -2.3077 0.9841 -0.1502 2228TIP3 H223729 2.732 6.023 6.030 0.5890 0.6221 3.2218 2229TIP3 OH223730 0.992 5.606 0.503 -0.2052 -0.0679 0.0865 2229TIP3 H123731 0.927 5.544 0.471 1.1801 -1.0120 -1.0496 2229TIP3 H223732 0.955 5.641 0.583 -1.7961 -1.0785 -0.1713 2230TIP3 OH223733 1.077 3.426 1.686 -0.2350 -0.4091 -0.2274 2230TIP3 H123734 1.088 3.485 1.612 -1.6255 0.2305 0.0431 2230TIP3 H223735 1.153 3.442 1.741 -1.1258 1.9851 0.3897 2231TIP3 OH223736 5.064 0.107 1.487 0.4809 0.7419 0.0156 2231TIP3 H123737 4.996 0.120 1.420 0.5897 1.2887 0.0054 2231TIP3 H223738 5.017 0.113 1.570 0.3609 0.1532 0.0003 2232TIP3 OH223739 1.110 6.395 1.629 -0.0398 0.7810 -0.0337 2232TIP3 H123740 1.028 6.368 1.669 0.0062 1.9647 0.8888 2232TIP3 H223741 1.163 6.315 1.626 -1.3037 -0.0565 -0.9008 2233TIP3 OH223742 6.159 2.120 0.223 -0.2952 -0.1301 0.0044 2233TIP3 H123743 6.152 2.025 0.225 -0.5521 -0.1029 1.3113 2233TIP3 H223744 6.217 2.138 0.149 2.4138 -1.4885 1.6254 2234TIP3 OH223745 5.293 3.867 6.799 0.2193 -0.4016 0.2025 2234TIP3 H123746 5.251 3.902 6.721 -1.4546 0.7038 1.5328 2234TIP3 H223747 5.358 3.933 6.823 0.5776 -0.6347 -0.1192 2235TIP3 OH223748 6.038 0.271 0.164 0.1100 -0.3768 -0.4730 2235TIP3 H123749 6.082 0.218 0.231 2.3188 1.0244 -0.7168 2235TIP3 H223750 5.978 0.327 0.214 1.4611 0.3984 0.3572 2236TIP3 OH223751 1.290 1.587 0.305 0.5882 -0.1810 -0.7701 2236TIP3 H123752 1.377 1.624 0.292 -0.6296 3.0847 -0.5617 2236TIP3 H223753 1.269 1.546 0.221 1.2584 1.5217 -1.8287 2237TIP3 OH223754 3.736 3.094 6.663 0.0020 -0.8637 0.3194 2237TIP3 H123755 3.799 3.149 6.618 0.6038 -0.2379 1.8473 2237TIP3 H223756 3.651 3.132 6.642 0.0891 -1.6318 -1.6508 2238TIP3 OH223757 2.736 0.454 5.888 0.3314 -0.1048 -0.6043 2238TIP3 H123758 2.787 0.513 5.943 1.3674 -0.0401 -1.5890 2238TIP3 H223759 2.802 0.409 5.835 -0.5616 -0.9360 -1.0348 2239TIP3 OH223760 0.869 0.177 0.755 -0.4152 -0.2212 -0.5745 2239TIP3 H123761 0.820 0.107 0.712 0.0250 -1.0520 0.2330 2239TIP3 H223762 0.952 0.136 0.781 -0.6817 0.1945 1.0893 2240TIP3 OH223763 0.258 4.854 7.361 -0.0775 0.4835 0.5544 2240TIP3 H123764 0.189 4.865 7.425 1.1390 -1.7338 2.3953 2240TIP3 H223765 0.241 4.768 7.322 -0.6883 1.6954 -2.0628 2241TIP3 OH223766 5.314 2.440 6.963 -0.3818 0.1174 -0.0976 2241TIP3 H123767 5.249 2.439 7.032 0.2524 0.3068 0.5119 2241TIP3 H223768 5.267 2.407 6.885 -1.0207 -0.3598 0.4757 2242TIP3 OH223769 0.696 1.285 6.618 -0.0766 0.4102 -0.0370 2242TIP3 H123770 0.749 1.359 6.647 0.1618 0.0586 0.4305 2242TIP3 H223771 0.631 1.272 6.686 0.4754 -0.4054 0.3503 2243TIP3 OH223772 5.044 1.631 6.798 -0.0511 -0.2941 0.5057 2243TIP3 H123773 5.026 1.684 6.720 -0.6053 -2.0064 -0.5799 2243TIP3 H223774 5.136 1.648 6.817 0.1223 0.0866 -0.5847 2244TIP3 OH223775 5.464 4.793 1.189 -0.2832 0.6392 1.2862 2244TIP3 H123776 5.460 4.760 1.099 0.4024 0.2650 1.3865 2244TIP3 H223777 5.406 4.735 1.238 0.2230 0.1232 1.2913 2245TIP3 OH223778 5.053 1.881 7.337 -0.4785 0.4680 -0.1549 2245TIP3 H123779 5.129 1.917 7.291 -0.7333 0.8940 -0.2481 2245TIP3 H223780 5.074 1.789 7.350 0.7327 0.8960 1.1824 2246TIP3 OH223781 2.644 1.329 7.021 0.3283 -0.2259 0.4756 2246TIP3 H123782 2.619 1.236 7.027 1.7623 -0.6194 0.6644 2246TIP3 H223783 2.709 1.341 7.089 0.9758 0.6414 -0.2732 2247TIP3 OH223784 1.239 2.651 1.688 0.1539 0.6172 -0.1665 2247TIP3 H123785 1.148 2.680 1.696 -0.2076 -0.6735 0.7409 2247TIP3 H223786 1.252 2.591 1.762 0.7246 -1.8246 -2.1113 2248TIP3 OH223787 4.641 0.876 7.015 0.3670 0.0156 -0.5557 2248TIP3 H123788 4.562 0.888 7.067 -1.0301 -1.2996 -2.2868 2248TIP3 H223789 4.697 0.951 7.039 -1.7537 1.4838 0.0432 2249TIP3 OH223790 4.495 6.163 1.429 -1.0849 0.0052 -0.1147 2249TIP3 H123791 4.476 6.110 1.505 -0.9694 0.0707 -0.0397 2249TIP3 H223792 4.517 6.249 1.464 -0.9151 0.0040 -0.2138 2250TIP3 OH223793 0.973 6.419 6.587 0.1922 -0.1080 0.3356 2250TIP3 H123794 0.968 6.394 6.679 -0.1385 -1.6515 -0.0618 2250TIP3 H223795 1.060 6.388 6.559 0.0610 -0.1785 -0.0024 2251TIP3 OH223796 5.118 0.577 5.888 0.2754 0.7013 -0.1508 2251TIP3 H123797 5.104 0.672 5.884 -0.8494 0.6943 1.8298 2251TIP3 H223798 5.150 0.562 5.978 -1.0927 -0.9305 0.1086 2252TIP3 OH223799 1.730 2.908 0.700 0.1039 0.2016 0.2115 2252TIP3 H123800 1.798 2.961 0.659 -0.4314 0.3618 -0.4795 2252TIP3 H223801 1.757 2.817 0.684 0.1978 0.2633 0.0204 2253TIP3 OH223802 0.990 3.558 2.275 -0.2286 0.5509 0.3587 2253TIP3 H123803 1.028 3.487 2.326 0.1426 -0.1714 -0.8760 2253TIP3 H223804 1.035 3.637 2.306 -0.1422 0.1667 1.2529 2254TIP3 OH223805 1.496 2.581 6.766 -0.3075 -0.2662 0.1571 2254TIP3 H123806 1.445 2.528 6.828 -1.6980 -0.0923 -0.7975 2254TIP3 H223807 1.575 2.531 6.751 -1.8774 -2.5189 -1.2598 2255TIP3 OH223808 4.188 4.620 0.096 0.0913 0.0880 -0.1919 2255TIP3 H123809 4.159 4.704 0.059 3.4102 0.8148 -1.5346 2255TIP3 H223810 4.143 4.554 0.044 -0.4974 1.0537 -0.9581 2256TIP3 OH223811 5.137 4.882 6.090 0.5895 0.4135 0.5723 2256TIP3 H123812 5.108 4.927 6.011 -0.7010 -0.4120 0.5502 2256TIP3 H223813 5.208 4.824 6.059 -0.0056 -0.0187 -0.0189 2257TIP3 OH223814 3.746 0.177 0.997 0.3995 -0.3137 0.2520 2257TIP3 H123815 3.766 0.217 0.912 2.5832 0.6108 1.1387 2257TIP3 H223816 3.650 0.179 1.002 0.1477 -1.2286 -2.5418 2258TIP3 OH223817 0.027 0.834 0.449 0.1104 -0.0622 0.0507 2258TIP3 H123818 0.046 0.856 0.358 0.2514 0.5304 0.2155 2258TIP3 H223819 0.057 0.744 0.459 -0.1477 -0.2166 -0.5572 2259TIP3 OH223820 6.154 0.751 0.876 0.2676 0.4831 0.2751 2259TIP3 H123821 6.197 0.781 0.956 0.6323 -0.7380 0.5498 2259TIP3 H223822 6.099 0.678 0.904 0.5743 -0.0983 -0.6318 2260TIP3 OH223823 1.860 0.043 1.014 -0.6723 -0.5089 -0.4686 2260TIP3 H123824 1.846 6.452 1.065 -0.4231 0.2641 0.8746 2260TIP3 H223825 1.886 0.012 0.927 -1.5750 -1.8811 -0.2879 2261TIP3 OH223826 4.543 4.370 1.498 0.8389 0.2743 -0.0760 2261TIP3 H123827 4.586 4.451 1.471 1.9842 -1.1421 -2.9746 2261TIP3 H223828 4.454 4.377 1.464 0.8744 0.4018 -0.1437 2262TIP3 OH223829 1.060 2.083 7.493 -0.4863 0.0884 -0.0107 2262TIP3 H123830 1.121 2.131 0.025 0.1554 1.2820 -1.6263 2262TIP3 H223831 1.114 2.016 7.451 -0.4331 0.6490 -0.8608 2263TIP3 OH223832 5.338 6.082 1.743 -0.5198 -0.3488 0.0400 2263TIP3 H123833 5.302 6.017 1.804 -2.5670 1.2385 0.6309 2263TIP3 H223834 5.431 6.086 1.766 -0.3849 -2.7437 0.2202 2264TIP3 OH223835 5.706 5.883 1.439 0.5660 0.0505 -0.6803 2264TIP3 H123836 5.671 5.872 1.528 -1.5497 0.0599 -1.4557 2264TIP3 H223837 5.776 5.818 1.433 -0.2772 -1.0354 0.5153 2265TIP3 OH223838 3.035 1.460 6.649 0.4259 0.4000 0.2054 2265TIP3 H123839 3.024 1.469 6.744 2.9153 1.9211 0.4287 2265TIP3 H223840 3.009 1.545 6.614 -3.9155 -1.1427 -1.0336 2266TIP3 OH223841 1.076 6.477 0.411 -0.1684 -0.5551 0.0123 2266TIP3 H123842 1.152 6.449 0.464 0.6771 -1.0575 -1.4040 2266TIP3 H223843 1.009 6.411 0.430 -0.7234 0.5370 2.1770 2267TIP3 OH223844 1.780 5.244 0.045 0.1899 -0.5475 0.5058 2267TIP3 H123845 1.753 5.274 7.484 0.1878 -1.3202 0.2282 2267TIP3 H223846 1.826 5.319 0.084 -0.6381 0.1250 0.2194 2268TIP3 OH223847 5.448 4.060 5.702 1.1062 -0.7094 0.0764 2268TIP3 H123848 5.389 3.985 5.692 -1.4470 1.0941 0.6080 2268TIP3 H223849 5.474 4.081 5.612 1.5652 -1.9727 -0.1090 2269TIP3 OH223850 5.657 4.415 0.753 -0.3530 0.3647 -0.1263 2269TIP3 H123851 5.752 4.424 0.753 -0.0057 -2.5306 0.0927 2269TIP3 H223852 5.640 4.329 0.791 -3.1360 1.1191 0.6136 2270TIP3 OH223853 5.461 6.367 5.559 -0.6406 -0.3407 0.0348 2270TIP3 H123854 5.449 6.293 5.500 -0.5787 -0.9800 0.8031 2270TIP3 H223855 5.411 6.438 5.520 -2.3134 -1.3359 0.2705 2271TIP3 OH223856 4.566 4.864 1.316 -0.0765 -0.1694 0.2320 2271TIP3 H123857 4.648 4.878 1.268 -0.8063 -1.0487 -1.3787 2271TIP3 H223858 4.548 4.771 1.305 -1.6675 0.1485 -0.1330 2272TIP3 OH223859 3.103 1.356 5.456 0.0310 0.7007 0.1053 2272TIP3 H123860 3.011 1.348 5.482 -0.2682 -0.0356 -1.1118 2272TIP3 H223861 3.144 1.276 5.488 -0.0948 0.3159 -0.6776 2273TIP3 OH223862 0.427 5.843 7.472 -0.0690 0.0628 0.5086 2273TIP3 H123863 0.455 5.891 0.025 -1.0224 -0.9998 1.5483 2273TIP3 H223864 0.340 5.878 7.452 0.7149 1.2917 -0.9393 2274TIP3 OH223865 0.460 5.126 5.613 -0.4898 -0.6485 -1.1011 2274TIP3 H123866 0.456 5.038 5.575 -2.5729 -1.4391 0.6778 2274TIP3 H223867 0.395 5.123 5.684 0.0110 2.0787 -0.4424 2275TIP3 OH223868 4.098 1.246 6.475 -0.1958 -0.5197 0.0713 2275TIP3 H123869 4.084 1.219 6.384 0.8714 -0.2872 -0.1773 2275TIP3 H223870 4.064 1.173 6.527 -1.4074 -0.3815 -0.4884 2276TIP3 OH223871 6.225 5.571 1.415 0.2987 -0.7194 -0.2038 2276TIP3 H123872 6.264 5.515 1.483 0.9776 0.2070 0.1824 2276TIP3 H223873 6.262 5.658 1.431 -1.4763 0.0714 -0.1956 2277TIP3 OH223874 0.468 4.803 6.586 -0.0113 0.0973 0.4071 2277TIP3 H123875 0.558 4.836 6.575 0.7615 -2.0880 -0.3561 2277TIP3 H223876 0.470 4.755 6.669 0.1751 -1.7780 -0.6300 2278TIP3 OH223877 1.701 3.298 6.738 0.2714 0.2363 0.3475 2278TIP3 H123878 1.676 3.221 6.790 0.3952 0.4833 0.7805 2278TIP3 H223879 1.632 3.307 6.673 -0.1991 0.2699 0.8430 2279TIP3 OH223880 4.106 1.995 6.178 -0.2733 0.0319 0.5260 2279TIP3 H123881 4.201 1.992 6.190 -0.2250 -0.7327 -0.0044 2279TIP3 H223882 4.084 2.088 6.183 0.5533 0.2459 0.2775 2280TIP3 OH223883 6.060 3.481 1.349 -0.5458 -0.4163 -0.2503 2280TIP3 H123884 6.006 3.403 1.366 1.1037 -1.8350 -1.1280 2280TIP3 H223885 6.080 3.475 1.256 0.7107 0.3492 -0.0407 2281TIP3 OH223886 0.976 4.062 0.326 0.4001 0.2409 -0.4673 2281TIP3 H123887 0.881 4.070 0.320 0.3490 -0.1629 -0.2513 2281TIP3 H223888 1.007 4.152 0.335 -0.1822 0.2406 2.3829 2282TIP3 OH223889 5.789 0.862 0.986 0.4282 0.2568 -0.2316 2282TIP3 H123890 5.798 0.929 1.055 -1.3178 1.4319 -1.0637 2282TIP3 H223891 5.870 0.868 0.936 1.5003 -0.2429 1.3482 2283TIP3 OH223892 4.287 3.820 5.878 0.2763 0.3176 0.0690 2283TIP3 H123893 4.333 3.876 5.817 0.0819 0.8906 0.4434 2283TIP3 H223894 4.229 3.879 5.927 -0.9647 -0.3933 -0.4870 2284TIP3 OH223895 2.876 0.461 0.671 0.2197 0.0694 0.4229 2284TIP3 H123896 2.932 0.458 0.749 1.8121 0.7506 -0.6465 2284TIP3 H223897 2.937 0.466 0.598 -1.2488 0.4677 -0.8230 2285TIP3 OH223898 4.495 0.327 1.049 -0.4273 0.0735 -0.0545 2285TIP3 H123899 4.504 0.286 0.963 0.2580 0.3743 -0.1391 2285TIP3 H223900 4.479 0.254 1.109 1.9189 -0.5115 -0.0269 2286TIP3 OH223901 5.087 5.273 7.046 0.4587 -0.4074 -1.2813 2286TIP3 H123902 5.126 5.190 7.073 -0.0658 -0.8255 -1.7931 2286TIP3 H223903 5.075 5.265 6.952 0.4493 0.2716 -1.3431 2287TIP3 OH223904 3.332 6.486 0.302 0.0994 0.6121 0.3277 2287TIP3 H123905 3.350 6.478 0.395 0.2533 0.8805 0.3227 2287TIP3 H223906 3.345 6.398 0.266 2.0056 0.8980 0.2143 2288TIP3 OH223907 2.253 4.450 1.185 0.5068 -0.2087 0.2417 2288TIP3 H123908 2.230 4.410 1.269 0.9106 -0.2230 0.3460 2288TIP3 H223909 2.246 4.544 1.201 0.0429 -0.2200 0.1337 2289TIP3 OH223910 0.014 5.122 2.212 0.1952 0.0288 0.0638 2289TIP3 H123911 6.475 5.169 2.133 -2.0546 -0.4826 0.5039 2289TIP3 H223912 0.039 5.035 2.179 -0.8138 -0.2110 -0.0821 2290TIP3 OH223913 5.794 2.037 7.243 -0.2586 0.2848 -0.4145 2290TIP3 H123914 5.815 2.023 7.151 0.9558 -1.4207 0.0831 2290TIP3 H223915 5.877 2.031 7.288 -1.1978 -2.6038 1.1702 2291TIP3 OH223916 3.689 6.206 6.291 0.2440 0.3206 0.1175 2291TIP3 H123917 3.645 6.270 6.235 -0.0595 -0.8444 -1.0210 2291TIP3 H223918 3.771 6.187 6.246 0.0949 -0.4743 0.1692 2292TIP3 OH223919 4.397 0.640 5.923 -0.5991 -0.0016 0.2397 2292TIP3 H123920 4.471 0.587 5.895 0.7507 1.1540 1.4210 2292TIP3 H223921 4.323 0.610 5.870 0.5817 -1.5735 -0.5744 2293TIP3 OH223922 3.927 2.911 0.943 -0.0293 0.3309 -0.7680 2293TIP3 H123923 3.982 2.989 0.938 -0.9329 0.9136 -2.1520 2293TIP3 H223924 3.853 2.937 0.998 0.3006 0.0265 -0.1677 2294TIP3 OH223925 3.033 2.471 6.707 0.0830 0.0382 0.2641 2294TIP3 H123926 3.022 2.490 6.800 1.8766 2.4924 0.0669 2294TIP3 H223927 2.962 2.519 6.665 -0.6022 -0.9046 0.2962 2295TIP3 OH223928 5.541 1.063 6.907 0.0241 0.0561 0.4743 2295TIP3 H123929 5.601 1.128 6.870 0.4483 -0.3792 0.3754 2295TIP3 H223930 5.463 1.112 6.932 -0.5900 0.2711 -1.6937 2296TIP3 OH223931 2.475 5.756 5.596 -0.4487 -0.4247 -0.4404 2296TIP3 H123932 2.392 5.750 5.549 0.2731 -1.8296 -1.6256 2296TIP3 H223933 2.519 5.674 5.576 1.3920 0.4571 -0.1774 2297TIP3 OH223934 0.122 0.659 0.917 -0.1637 0.3617 -0.3749 2297TIP3 H123935 0.138 0.709 0.837 -1.2511 1.4476 0.0484 2297TIP3 H223936 0.159 0.712 0.987 -0.1861 -0.0496 -0.0469 2298TIP3 OH223937 5.006 6.092 5.871 0.2492 0.0141 -0.3473 2298TIP3 H123938 5.037 6.182 5.861 -0.5748 0.4360 0.7680 2298TIP3 H223939 4.938 6.083 5.804 -0.1546 0.4572 -0.0047 2299TIP3 OH223940 2.346 5.970 6.910 0.2542 -0.7439 0.1334 2299TIP3 H123941 2.366 5.966 6.817 -0.8221 -0.4407 -0.1299 2299TIP3 H223942 2.397 6.044 6.943 -0.6272 0.1871 -0.5652 2300TIP3 OH223943 4.346 4.462 6.818 -0.5972 0.6846 -0.8585 2300TIP3 H123944 4.420 4.471 6.878 -1.7399 -3.3601 1.4908 2300TIP3 H223945 4.271 4.497 6.866 -1.1643 -0.6986 -0.6904 2301TIP3 OH223946 2.697 1.769 6.252 -0.7828 0.1508 -0.8246 2301TIP3 H123947 2.692 1.785 6.346 -3.5297 -0.0853 -0.8373 2301TIP3 H223948 2.719 1.854 6.214 1.5810 -0.0071 0.0379 2302TIP3 OH223949 0.727 5.939 6.706 -0.2706 0.3301 0.0898 2302TIP3 H123950 0.789 6.009 6.688 -0.7925 0.1257 -3.1289 2302TIP3 H223951 0.779 5.859 6.708 -0.3131 0.1403 -2.7575 2303TIP3 OH223952 3.655 3.227 5.854 -0.0772 0.3878 -0.4580 2303TIP3 H123953 3.608 3.143 5.861 0.1446 0.3113 0.1623 2303TIP3 H223954 3.652 3.248 5.760 0.5178 -0.6833 -0.7275 2304TIP3 OH223955 6.482 1.377 6.955 -0.1069 0.4581 0.5495 2304TIP3 H123956 0.042 1.305 6.996 2.1015 1.2158 -0.6081 2304TIP3 H223957 6.401 1.384 7.007 1.2989 -0.4176 3.0014 2305TIP3 OH223958 0.812 2.542 1.099 -0.5886 0.2471 -0.1587 2305TIP3 H123959 0.836 2.593 1.176 -0.1754 -1.6297 1.0330 2305TIP3 H223960 0.866 2.577 1.029 1.6849 -0.2809 1.2362 2306TIP3 OH223961 1.456 3.058 1.263 -0.0415 0.4938 -0.7206 2306TIP3 H123962 1.438 3.052 1.357 -0.4490 2.7300 -0.6132 2306TIP3 H223963 1.393 3.123 1.231 0.5707 0.2827 -2.4127 2307TIP3 OH223964 5.224 4.554 0.376 0.8218 0.1231 -0.1858 2307TIP3 H123965 5.298 4.543 0.435 2.6720 1.0695 -2.2111 2307TIP3 H223966 5.262 4.581 0.293 -1.6148 -1.4107 -1.9625 2308TIP3 OH223967 0.490 1.987 0.523 0.3699 0.4171 0.0926 2308TIP3 H123968 0.561 1.938 0.481 -1.1922 -0.1106 -2.0990 2308TIP3 H223969 0.411 1.939 0.500 -0.7488 0.9577 2.5257 2309TIP3 OH223970 3.577 0.773 6.669 -0.0707 0.2112 -0.3691 2309TIP3 H123971 3.625 0.764 6.586 -0.4045 1.4126 -0.7022 2309TIP3 H223972 3.569 0.867 6.683 -0.4209 0.0277 0.8087 2310TIP3 OH223973 5.734 3.945 0.379 0.1656 0.4499 0.5026 2310TIP3 H123974 5.672 3.876 0.401 0.3447 0.6732 1.7966 2310TIP3 H223975 5.741 3.997 0.459 0.7013 1.4501 -0.1698 2311TIP3 OH223976 4.879 4.953 5.831 -0.0341 0.6670 1.0375 2311TIP3 H123977 4.897 4.862 5.856 0.5064 0.3010 -0.5331 2311TIP3 H223978 4.959 5.000 5.856 -0.6752 0.9310 2.7141 2312TIP3 OH223979 4.577 6.096 2.295 0.2741 -0.7647 0.2222 2312TIP3 H123980 4.526 6.027 2.336 0.3207 -0.2022 1.2521 2312TIP3 H223981 4.642 6.120 2.360 -0.6399 1.2348 0.4680 2313TIP3 OH223982 1.861 5.441 0.491 -0.1048 0.0468 -0.5221 2313TIP3 H123983 1.948 5.402 0.497 0.6821 1.5916 -1.2659 2313TIP3 H223984 1.833 5.422 0.401 0.2262 1.0423 -0.8427 2314TIP3 OH223985 5.441 1.635 1.616 -0.1609 0.2581 -0.6249 2314TIP3 H123986 5.444 1.687 1.696 0.9450 -0.3691 -0.2410 2314TIP3 H223987 5.363 1.581 1.625 -0.9232 1.3029 -0.7015 2315TIP3 OH223988 0.426 4.006 0.305 0.0144 0.1377 -0.2404 2315TIP3 H123989 0.436 4.075 0.240 0.8034 0.2379 -0.0233 2315TIP3 H223990 0.393 4.051 0.383 2.8232 0.7721 0.7126 2316TIP3 OH223991 4.883 0.249 6.838 0.4672 0.4966 -0.2066 2316TIP3 H123992 4.790 0.269 6.828 0.4760 0.6889 0.0686 2316TIP3 H223993 4.885 0.175 6.898 0.4809 0.3700 -0.3651 2317TIP3 OH223994 5.216 5.827 7.290 0.8385 -0.0981 0.6227 2317TIP3 H123995 5.277 5.893 7.257 3.4216 -1.9215 1.3963 2317TIP3 H223996 5.182 5.785 7.211 1.5758 0.1374 0.1636 2318TIP3 OH223997 3.326 2.615 6.076 0.4058 -0.3098 -0.1726 2318TIP3 H123998 3.284 2.644 6.157 0.1647 1.4383 -0.8618 2318TIP3 H223999 3.260 2.630 6.008 1.3583 0.4441 -0.9799 2319TIP3 OH224000 0.330 4.807 0.175 -0.0403 -0.4783 -0.1925 2319TIP3 H124001 0.404 4.768 0.221 1.2574 -1.7067 -3.0479 2319TIP3 H224002 0.278 4.732 0.145 -0.5109 0.2066 -1.1662 2320TIP3 OH224003 1.921 3.053 5.927 0.3348 -0.2605 -0.0248 2320TIP3 H124004 1.896 3.012 6.009 -1.1080 0.9239 0.1818 2320TIP3 H224005 1.959 2.983 5.875 -0.3213 -1.4118 1.0045 2321TIP3 OH224006 6.266 4.041 0.089 0.1343 0.2969 0.0190 2321TIP3 H124007 6.184 4.061 0.044 -0.1439 -1.1729 -0.1656 2321TIP3 H224008 6.241 3.981 0.159 0.7344 1.6379 1.4314 2322TIP3 OH224009 1.202 0.008 2.019 0.0062 0.3077 0.4865 2322TIP3 H124010 1.128 0.029 2.075 0.5129 -1.4721 1.9438 2322TIP3 H224011 1.167 0.009 1.931 -1.5126 0.4559 1.0660 2323TIP3 OH224012 4.587 5.282 0.089 0.6013 -0.3907 -0.2690 2323TIP3 H124013 4.571 5.372 0.116 -1.5858 -0.7923 -0.0408 2323TIP3 H224014 4.561 5.279 7.522 -0.8252 -1.0846 0.1215 2324TIP3 OH224015 3.339 0.156 1.221 0.0019 0.3585 -0.0609 2324TIP3 H124016 3.249 0.162 1.253 0.2843 -0.4010 0.9392 2324TIP3 H224017 3.372 0.246 1.225 0.0003 0.3109 1.7885 2325TIP3 OH224018 1.113 2.588 1.388 -0.2050 0.7708 0.4907 2325TIP3 H124019 1.196 2.622 1.419 -0.6519 1.0622 1.4006 2325TIP3 H224020 1.067 2.561 1.467 -0.8527 0.3252 -0.0248 2326TIP3 OH224021 4.997 2.652 0.203 0.3341 0.3126 0.8275 2326TIP3 H124022 4.978 2.561 0.181 0.3426 0.4163 0.3738 2326TIP3 H224023 5.065 2.678 0.141 -0.2809 0.8850 0.3858 2327TIP3 OH224024 4.992 0.317 0.732 0.2556 -0.1709 0.5364 2327TIP3 H124025 5.079 0.278 0.745 0.0710 -0.8220 -0.0930 2327TIP3 H224026 5.001 0.368 0.652 0.0273 -0.3290 0.4110 2328TIP3 OH224027 1.884 5.466 6.519 0.6540 0.3080 0.1167 2328TIP3 H124028 1.914 5.552 6.548 -0.6372 0.6880 0.3718 2328TIP3 H224029 1.922 5.456 6.431 -0.2175 1.7164 -0.4605 2329TIP3 OH224030 2.450 4.058 5.452 0.0787 -0.0346 0.1888 2329TIP3 H124031 2.442 4.105 5.369 0.0863 0.1866 0.3122 2329TIP3 H224032 2.361 4.053 5.486 -0.0084 -0.6533 -0.1189 2330TIP3 OH224033 0.652 5.714 5.231 0.3307 -0.1803 0.1610 2330TIP3 H124034 0.608 5.789 5.269 -0.2639 -0.0670 -0.7174 2330TIP3 H224035 0.715 5.752 5.169 -0.2541 -0.3947 -0.5857 2331TIP3 OH224036 5.288 0.938 0.430 -0.0096 0.6934 0.1717 2331TIP3 H124037 5.225 0.963 0.362 -0.1682 1.4980 0.6110 2331TIP3 H224038 5.243 0.956 0.512 0.4126 0.2842 0.4949 2332TIP3 OH224039 1.973 3.507 1.036 -0.3621 -0.1748 -0.2145 2332TIP3 H124040 1.971 3.579 1.099 1.0091 0.1463 -0.5113 2332TIP3 H224041 1.914 3.536 0.966 0.6780 0.9990 -0.6555 2333TIP3 OH224042 5.183 0.665 0.577 -0.5103 0.2075 0.2832 2333TIP3 H124043 5.168 0.601 0.648 2.7574 -0.3836 0.5926 2333TIP3 H224044 5.266 0.707 0.600 0.9104 -0.2771 -3.3428 2334TIP3 OH224045 6.168 1.501 1.187 0.0496 -0.2028 -0.7547 2334TIP3 H124046 6.249 1.459 1.216 -0.2445 -1.7978 -2.0653 2334TIP3 H224047 6.099 1.447 1.225 -0.4264 1.1724 0.3872 2335TIP3 OH224048 1.436 2.931 7.506 -0.1830 -0.4560 0.2548 2335TIP3 H124049 1.447 2.896 7.417 0.8411 -1.2133 0.6631 2335TIP3 H224050 1.508 2.993 7.517 -1.2368 0.8703 0.0066 2336TIP3 OH224051 1.799 4.956 6.736 -0.1013 0.1957 -0.5987 2336TIP3 H124052 1.783 5.043 6.700 -1.6783 0.7649 1.3522 2336TIP3 H224053 1.715 4.928 6.772 1.0908 -0.7685 1.6521 2337TIP3 OH224054 3.005 3.619 1.002 0.7136 -0.4367 0.2368 2337TIP3 H124055 2.927 3.671 1.021 0.0032 -0.4035 -2.4033 2337TIP3 H224056 3.078 3.676 1.027 -0.0468 0.0779 1.4162 2338TIP3 OH224057 5.680 5.928 6.006 -0.2329 -0.4748 -0.0614 2338TIP3 H124058 5.677 5.903 5.914 1.7673 0.1499 -0.3403 2338TIP3 H224059 5.703 6.021 6.005 -1.6943 -0.0556 1.0673 2339TIP3 OH224060 0.388 4.456 0.283 -0.2268 0.2541 -0.0253 2339TIP3 H124061 0.422 4.495 0.364 -1.2036 0.0344 0.5018 2339TIP3 H224062 0.299 4.429 0.304 0.1298 -1.5233 -0.6227 2340TIP3 OH224063 0.578 0.182 7.484 -0.1891 -0.6900 0.6569 2340TIP3 H124064 0.589 0.154 0.050 -0.6169 -0.2617 0.8446 2340TIP3 H224065 0.662 0.222 7.460 -0.1621 -0.5751 0.9435 2341TIP3 OH224066 3.865 2.676 1.097 -0.2706 -0.1777 -0.2186 2341TIP3 H124067 3.890 2.742 1.032 -1.8317 -0.7765 -1.4997 2341TIP3 H224068 3.861 2.594 1.048 -0.3933 -0.8511 0.8885 2342TIP3 OH224069 3.010 0.187 0.368 0.1727 -0.2212 -0.1524 2342TIP3 H124070 3.103 0.193 0.387 -0.0952 -0.7571 1.4581 2342TIP3 H224071 2.989 0.269 0.323 1.2975 0.1475 -0.0324 2343TIP3 OH224072 0.106 4.619 0.108 0.3506 -0.2997 0.2021 2343TIP3 H124073 0.111 4.533 0.065 -3.0703 0.0543 -1.1547 2343TIP3 H224074 0.020 4.620 0.150 0.8361 2.0206 1.2785 2344TIP3 OH224075 5.495 0.698 6.180 0.2986 -0.3265 0.1699 2344TIP3 H124076 5.466 0.648 6.104 -2.6890 1.5251 -0.0469 2344TIP3 H224077 5.498 0.633 6.251 -0.5934 -1.3509 -0.7027 2345TIP3 OH224078 5.919 1.962 0.389 0.1353 -0.1503 -0.2960 2345TIP3 H124079 5.896 1.979 0.298 -1.9990 3.4673 0.7407 2345TIP3 H224080 5.850 1.905 0.421 -0.2634 0.2614 -0.4197 2346TIP3 OH224081 3.826 2.433 5.995 -0.0365 -0.3356 0.1516 2346TIP3 H124082 3.752 2.493 5.986 2.7748 3.3816 -0.4357 2346TIP3 H224083 3.841 2.400 5.906 0.1677 0.4223 -0.0969 2347TIP3 OH224084 2.846 0.149 1.721 1.2080 0.1048 0.0339 2347TIP3 H124085 2.790 0.222 1.692 -1.8671 -2.1405 -0.2283 2347TIP3 H224086 2.887 0.181 1.801 0.5890 2.3750 -0.4677 2348TIP3 OH224087 0.934 0.794 0.952 -0.2464 0.0560 0.7567 2348TIP3 H124088 0.940 0.857 1.023 -1.2035 0.3560 0.5980 2348TIP3 H224089 1.000 0.729 0.971 1.9498 1.9521 0.0566 2349TIP3 OH224090 3.080 6.367 1.572 -0.6956 0.3038 0.5478 2349TIP3 H124091 3.119 6.421 1.641 -1.3179 -1.8441 2.7112 2349TIP3 H224092 2.997 6.337 1.609 -0.1928 -2.4721 -0.3472 2350TIP3 OH224093 3.943 1.396 6.718 0.2422 -0.3926 -0.3908 2350TIP3 H124094 3.979 1.314 6.684 0.0831 -0.2840 -0.8256 2350TIP3 H224095 4.019 1.454 6.727 0.3925 -0.6766 0.1785 2351TIP3 OH224096 2.891 3.843 1.283 -0.0849 0.2384 0.2173 2351TIP3 H124097 2.976 3.824 1.245 0.1700 -0.0133 0.9027 2351TIP3 H224098 2.830 3.835 1.210 0.3945 -0.2561 -0.1383 2352TIP3 OH224099 4.180 0.050 1.672 -0.4390 0.2599 0.0917 2352TIP3 H124100 4.143 0.138 1.664 -0.4205 0.2328 -0.3124 2352TIP3 H224101 4.105 6.481 1.680 -0.4525 0.3035 0.2977 2353TIP3 OH224102 6.135 3.347 5.900 -0.2523 -0.1491 -0.1246 2353TIP3 H124103 6.145 3.281 5.832 1.1257 -0.3517 0.2405 2353TIP3 H224104 6.103 3.424 5.855 0.2725 -0.3978 -0.9427 2354TIP3 OH224105 5.061 0.799 0.887 0.0825 -0.6141 0.1787 2354TIP3 H124106 5.155 0.783 0.897 -0.0687 -1.0556 0.9752 2354TIP3 H224107 5.021 0.713 0.895 -0.5048 -0.2491 1.3477 2355TIP3 OH224108 0.744 2.055 1.552 -0.0649 -0.3937 -0.3136 2355TIP3 H124109 0.713 2.141 1.579 -0.1589 -1.1768 2.3551 2355TIP3 H224110 0.838 2.057 1.571 0.1274 -0.5471 -1.2217 2356TIP3 OH224111 1.295 1.314 0.166 -0.2063 -0.8413 -0.0560 2356TIP3 H124112 1.335 1.368 0.098 -1.3797 -1.0007 -0.9069 2356TIP3 H224113 1.202 1.337 0.163 -0.2409 -0.5347 1.7976 2357TIP3 OH224114 4.057 3.493 6.229 -0.2200 0.1634 0.2710 2357TIP3 H124115 4.129 3.433 6.249 0.2203 -0.0886 -1.8375 2357TIP3 H224116 4.097 3.562 6.175 -1.5201 0.0774 -0.8487 2358TIP3 OH224117 0.420 0.561 0.736 0.3095 -0.1256 0.0678 2358TIP3 H124118 0.388 0.524 0.818 0.3899 -0.8310 -0.2177 2358TIP3 H224119 0.495 0.615 0.762 -1.3215 1.9181 0.8033 2359TIP3 OH224120 1.356 4.405 7.217 -0.3546 -0.5193 -0.1783 2359TIP3 H124121 1.283 4.399 7.279 -0.4532 -0.9989 -0.3381 2359TIP3 H224122 1.317 4.441 7.138 -0.1245 0.6014 0.1944 2360TIP3 OH224123 5.059 5.918 1.173 -0.0617 0.3436 0.1749 2360TIP3 H124124 4.984 5.899 1.117 1.7098 0.4728 -2.4436 2360TIP3 H224125 5.090 6.004 1.144 0.3080 0.9490 2.1813 2361TIP3 OH224126 1.007 0.094 5.223 0.1150 0.2604 -0.0056 2361TIP3 H124127 0.939 0.160 5.207 1.3979 1.4264 -0.9365 2361TIP3 H224128 1.004 0.080 5.318 2.2935 4.6526 0.9800 2362TIP3 OH224129 2.309 3.798 0.110 0.5631 -0.3731 0.6213 2362TIP3 H124130 2.253 3.849 0.051 1.1671 1.4882 1.5808 2362TIP3 H224131 2.276 3.818 0.197 1.1187 -1.2979 1.0640 2363TIP3 OH224132 0.896 1.702 0.100 -0.2461 -0.0628 -0.9558 2363TIP3 H124133 0.957 1.766 0.064 -0.4828 -0.3421 -1.8727 2363TIP3 H224134 0.814 1.751 0.112 0.2010 0.3648 0.4715 2364TIP3 OH224135 3.381 4.191 7.215 -0.1470 0.1683 -0.3530 2364TIP3 H124136 3.304 4.141 7.243 1.2191 -2.9955 -1.8024 2364TIP3 H224137 3.426 4.214 7.296 -1.3182 -0.1396 0.4014 2365TIP3 OH224138 4.545 1.277 0.614 0.0716 -0.4661 -0.1862 2365TIP3 H124139 4.461 1.232 0.605 -0.2953 0.5239 -2.9288 2365TIP3 H224140 4.526 1.368 0.589 1.7966 -0.0533 -0.1494 2366TIP3 OH224141 0.016 5.825 7.039 0.7101 0.3291 0.5043 2366TIP3 H124142 0.075 5.810 6.965 0.0186 0.6257 -0.1186 2366TIP3 H224143 0.023 5.919 7.056 -0.1740 0.5139 -0.0933 2367TIP3 OH224144 6.381 3.048 1.902 -0.4981 -0.0023 0.1020 2367TIP3 H124145 6.394 3.076 1.992 -1.5610 1.1573 -0.0799 2367TIP3 H224146 6.339 2.963 1.909 -2.6661 1.0506 0.7659 2368TIP3 OH224147 5.786 4.259 7.511 -0.7455 -0.0396 -0.2083 2368TIP3 H124148 5.793 4.259 0.081 0.2701 1.2373 -0.2651 2368TIP3 H224149 5.774 4.351 7.488 1.0230 -0.0755 -1.4416 2369TIP3 OH224150 2.285 2.399 0.158 0.2161 0.6586 -0.4332 2369TIP3 H124151 2.209 2.456 0.163 1.6343 2.5719 3.1211 2369TIP3 H224152 2.343 2.441 0.094 0.0667 1.6732 0.0763 2370TIP3 OH224153 2.231 5.231 1.378 0.7586 0.3719 -0.3183 2370TIP3 H124154 2.153 5.286 1.369 0.8729 0.6916 0.5450 2370TIP3 H224155 2.200 5.142 1.362 -0.0432 0.3565 1.1608 2371TIP3 OH224156 3.609 5.738 7.341 -0.3335 0.0096 0.3528 2371TIP3 H124157 3.662 5.782 7.407 -0.6980 -1.0268 1.3677 2371TIP3 H224158 3.648 5.652 7.331 -1.0009 -0.2729 0.0882 2372TIP3 OH224159 0.023 2.787 6.298 0.4397 0.5023 -0.0886 2372TIP3 H124160 0.067 2.736 6.230 1.5088 1.5622 -0.2372 2372TIP3 H224161 6.421 2.793 6.269 0.1007 -1.8530 0.2871 2373TIP3 OH224162 5.382 2.023 0.252 0.1669 -0.2071 0.2115 2373TIP3 H124163 5.442 2.093 0.227 0.2847 -0.2604 0.3390 2373TIP3 H224164 5.295 2.056 0.230 0.2042 0.0646 0.4621 2374TIP3 OH224165 2.869 5.913 6.593 -0.0166 0.1104 0.2919 2374TIP3 H124166 2.823 5.998 6.589 -0.5879 -0.1799 0.5350 2374TIP3 H224167 2.941 5.928 6.653 -0.5601 0.2269 0.9330 2375TIP3 OH224168 4.535 2.958 7.472 -0.0789 -0.2619 1.0305 2375TIP3 H124169 4.486 2.930 0.024 -0.2920 0.4630 1.1660 2375TIP3 H224170 4.552 2.877 7.424 -0.5425 -0.6388 1.4866 2376TIP3 OH224171 6.484 2.578 6.080 -0.0234 0.0340 0.5578 2376TIP3 H124172 6.408 2.549 6.131 -1.3229 1.9258 -0.1504 2376TIP3 H224173 6.478 2.529 5.998 0.5306 -1.0794 1.1762 2377TIP3 OH224174 5.711 1.791 1.159 0.7575 0.1242 -0.5038 2377TIP3 H124175 5.694 1.727 1.090 1.2741 0.8134 -1.2879 2377TIP3 H224176 5.677 1.750 1.239 -0.3416 -0.4598 -1.2479 2378TIP3 OH224177 4.498 3.227 7.037 0.2829 -0.1194 0.2841 2378TIP3 H124178 4.496 3.241 7.131 0.5074 -1.8323 0.5633 2378TIP3 H224179 4.589 3.206 7.018 0.0932 -0.5101 -0.2038 2379TIP3 OH224180 3.766 5.078 0.590 0.2860 -0.0841 0.0804 2379TIP3 H124181 3.815 5.025 0.653 -0.9350 -0.4888 0.7211 2379TIP3 H224182 3.695 5.021 0.560 -1.4380 1.3122 1.2470 2380TIP3 OH224183 2.714 0.773 6.354 0.0684 -0.2871 0.3385 2380TIP3 H124184 2.788 0.828 6.380 -0.6274 2.0687 -2.1161 2380TIP3 H224185 2.750 0.684 6.350 2.2358 0.4912 1.0952 2381TIP3 OH224186 4.340 1.235 0.857 0.5675 -0.5608 -0.3784 2381TIP3 H124187 4.365 1.153 0.816 0.7617 -0.4583 -0.4658 2381TIP3 H224188 4.404 1.299 0.826 0.5266 -0.4143 -0.1687 2382TIP3 OH224189 2.847 1.896 1.085 0.2762 -0.2838 0.9898 2382TIP3 H124190 2.888 1.833 1.025 1.3161 -0.3346 1.7127 2382TIP3 H224191 2.848 1.979 1.037 1.5849 -0.2048 1.1001 2383TIP3 OH224192 5.788 2.302 6.780 -0.5848 0.3650 -0.3203 2383TIP3 H124193 5.719 2.235 6.786 -1.3160 0.9383 -1.7890 2383TIP3 H224194 5.811 2.304 6.687 -0.0251 1.6122 -0.1709 2384TIP3 OH224195 3.324 0.622 1.443 -0.4352 0.3787 -0.7340 2384TIP3 H124196 3.409 0.587 1.469 -0.3270 1.4970 0.5233 2384TIP3 H224197 3.261 0.559 1.477 -0.1400 -0.3212 -1.4488 2385TIP3 OH224198 6.041 4.676 7.234 -0.1383 -0.3006 -0.3463 2385TIP3 H124199 5.948 4.659 7.251 0.0370 -1.0178 -0.0779 2385TIP3 H224200 6.083 4.667 7.320 0.3788 -1.4100 -0.6943 2386TIP3 OH224201 6.373 5.224 0.752 -0.3337 -0.2110 -0.4805 2386TIP3 H124202 6.367 5.135 0.717 0.7513 -0.9374 1.0511 2386TIP3 H224203 6.359 5.214 0.846 -0.0830 1.2311 -0.2628 2387TIP3 OH224204 2.308 6.178 5.572 0.3944 0.2258 0.1694 2387TIP3 H124205 2.234 6.120 5.588 -0.4681 1.5991 1.3867 2387TIP3 H224206 2.319 6.177 5.477 -1.7283 0.6078 -0.1268 2388TIP3 OH224207 0.624 5.478 1.240 -0.1665 -0.3098 0.0623 2388TIP3 H124208 0.656 5.391 1.215 -0.5488 -0.3207 -0.4181 2388TIP3 H224209 0.568 5.504 1.167 -1.6116 -0.4778 1.0651 2389TIP3 OH224210 2.956 2.790 0.464 0.1449 0.4929 0.1371 2389TIP3 H124211 2.924 2.800 0.553 1.7072 0.6171 0.7195 2389TIP3 H224212 2.904 2.852 0.412 -1.7971 -0.6272 0.6577 2390TIP3 OH224213 5.614 0.694 0.253 -0.3611 -0.1239 0.4486 2390TIP3 H124214 5.659 0.716 0.335 0.4284 -2.9744 0.8665 2390TIP3 H224215 5.521 0.706 0.273 -0.0937 0.9243 1.1726 2391TIP3 OH224216 4.903 0.569 0.846 -0.0151 0.6754 0.4180 2391TIP3 H124217 4.817 0.569 0.888 -2.0478 -0.9188 -3.1934 2391TIP3 H224218 4.937 0.480 0.859 -1.2409 -0.2573 -1.9782 2392TIP3 OH224219 0.866 5.469 7.096 0.1410 0.0775 0.1516 2392TIP3 H124220 0.819 5.408 7.040 1.5180 -1.3634 0.5010 2392TIP3 H224221 0.851 5.555 7.057 -0.2899 -0.7027 -1.4444 2393TIP3 OH224222 3.047 4.943 5.216 0.0030 0.0636 0.1136 2393TIP3 H124223 2.988 4.891 5.269 -0.5740 -0.6710 -1.1970 2393TIP3 H224224 3.058 5.025 5.265 0.4353 -1.0140 1.9119 2394TIP3 OH224225 2.821 1.894 5.692 -0.3560 0.2096 0.3901 2394TIP3 H124226 2.791 1.963 5.633 -1.6133 0.2602 1.0769 2394TIP3 H224227 2.780 1.814 5.659 -0.8159 0.1861 1.0067 2395TIP3 OH224228 4.173 5.640 0.382 0.1747 0.3287 -0.5387 2395TIP3 H124229 4.252 5.665 0.335 1.0000 -1.1001 0.0051 2395TIP3 H224230 4.176 5.544 0.386 -1.8549 0.1887 -0.9523 2396TIP3 OH224231 0.313 5.907 6.644 -0.6690 -0.3647 -0.0603 2396TIP3 H124232 0.232 5.941 6.605 -0.0484 -0.5035 -1.5220 2396TIP3 H224233 0.382 5.964 6.610 0.1293 -1.7024 -0.7494 2397TIP3 OH224234 3.283 4.958 0.380 -0.3781 0.1270 -0.5451 2397TIP3 H124235 3.194 4.990 0.396 -0.2378 1.2073 -1.8286 2397TIP3 H224236 3.328 4.972 0.464 -0.9695 1.1206 -0.3736 2398TIP3 OH224237 5.994 1.262 5.706 0.0424 -0.0395 0.0627 2398TIP3 H124238 5.960 1.209 5.778 0.5132 -0.5254 -0.0606 2398TIP3 H224239 5.966 1.351 5.725 -1.3282 -0.4272 -0.0562 2399TIP3 OH224240 4.262 1.600 7.103 -0.1710 0.1178 -0.0778 2399TIP3 H124241 4.339 1.630 7.055 0.2734 -0.5488 0.2073 2399TIP3 H224242 4.243 1.514 7.066 0.8195 -0.8845 1.6506 2400TIP3 OH224243 4.953 6.368 6.294 -0.4754 0.4277 -0.3323 2400TIP3 H124244 4.873 6.420 6.303 -2.2582 -2.2898 0.8300 2400TIP3 H224245 4.978 6.379 6.202 -2.0996 1.5106 -0.6946 2401TIP3 OH224246 6.198 1.463 7.100 -0.4643 0.6227 0.2583 2401TIP3 H124247 6.184 1.558 7.096 -0.6244 0.6078 0.4081 2401TIP3 H224248 6.260 1.451 7.171 0.0021 0.6575 -0.1411 2402TIP3 OH224249 4.009 2.272 7.449 -0.4696 -0.0685 -0.7390 2402TIP3 H124250 3.964 2.198 7.491 -1.1287 0.3935 -0.6021 2402TIP3 H224251 3.944 2.343 7.451 -0.3338 0.1202 -2.0807 2403TIP3 OH224252 1.003 2.874 2.191 0.4002 -0.0113 -0.5450 2403TIP3 H124253 0.971 2.802 2.245 -1.3521 1.4639 0.5061 2403TIP3 H224254 0.927 2.900 2.138 1.3159 0.3554 -1.7378 2404TIP3 OH224255 0.426 0.103 5.721 0.1522 0.6323 -0.2041 2404TIP3 H124256 0.481 0.161 5.774 -0.6586 0.5744 0.7188 2404TIP3 H224257 0.368 0.060 5.784 1.4507 -2.0634 -0.6874 2405TIP3 OH224258 6.218 0.347 7.225 0.4259 0.0835 -0.4969 2405TIP3 H124259 6.192 0.327 7.315 0.5717 -1.1753 -0.7259 2405TIP3 H224260 6.248 0.438 7.229 0.8377 -0.0916 0.8058 2406TIP3 OH224261 1.818 0.738 0.039 0.2127 -0.5516 -0.5111 2406TIP3 H124262 1.896 0.753 7.511 -1.0115 -2.4878 -3.0846 2406TIP3 H224263 1.820 0.644 0.059 -0.7016 -0.3442 0.6432 2407TIP3 OH224264 3.336 4.669 1.100 -0.1776 0.2229 0.0470 2407TIP3 H124265 3.326 4.642 1.009 2.2011 -3.3157 0.6151 2407TIP3 H224266 3.276 4.612 1.148 0.7425 -0.0761 0.8787 2408TIP3 OH224267 5.415 2.305 7.282 -0.1590 0.3607 0.1846 2408TIP3 H124268 5.321 2.310 7.261 -0.6170 -2.8501 1.0070 2408TIP3 H224269 5.452 2.385 7.243 -2.8284 0.6162 -2.1976 2409TIP3 OH224270 5.841 6.413 6.778 -0.3146 -0.0387 -0.0417 2409TIP3 H124271 5.759 6.442 6.737 -0.1425 1.0715 0.3621 2409TIP3 H224272 5.819 6.330 6.819 -1.5232 0.7369 0.9371 2410TIP3 OH224273 4.800 2.024 7.364 -0.4169 -0.6151 -0.1400 2410TIP3 H124274 4.885 1.980 7.359 0.4142 0.8351 0.5415 2410TIP3 H224275 4.762 1.993 7.446 -0.0986 -0.5236 0.0428 2411TIP3 OH224276 4.796 3.162 6.926 -0.3876 -0.2562 -0.5874 2411TIP3 H124277 4.745 3.211 6.862 -0.8891 -0.6779 -0.5169 2411TIP3 H224278 4.877 3.139 6.880 -0.7116 -0.4927 -1.0439 2412TIP3 OH224279 1.234 4.714 5.532 0.1415 -0.4731 0.4781 2412TIP3 H124280 1.303 4.650 5.514 1.2739 1.4237 -2.7859 2412TIP3 H224281 1.167 4.696 5.466 1.4725 2.8202 -2.0753 2413TIP3 OH224282 1.848 1.027 5.701 0.2917 -0.4206 0.1241 2413TIP3 H124283 1.884 0.976 5.629 0.9212 -2.4527 1.7744 2413TIP3 H224284 1.849 0.967 5.776 -0.5564 1.5050 1.7784 2414TIP3 OH224285 4.459 1.450 6.582 0.1283 -0.2978 0.0181 2414TIP3 H124286 4.504 1.488 6.507 0.9694 -1.2480 0.0145 2414TIP3 H224287 4.529 1.430 6.644 -0.5804 0.7473 1.1952 2415TIP3 OH224288 2.787 3.322 0.326 -0.1868 -0.1117 -0.6755 2415TIP3 H124289 2.825 3.330 0.239 0.4333 0.7039 -0.3439 2415TIP3 H224290 2.859 3.288 0.381 -0.9578 -1.9960 -0.7326 2416TIP3 OH224291 2.885 6.397 6.741 -0.2762 0.4754 -0.0908 2416TIP3 H124292 2.948 6.325 6.746 0.3502 1.0156 -0.0849 2416TIP3 H224293 2.871 6.409 6.647 -1.2312 -0.3703 -0.0750 2417TIP3 OH224294 2.721 6.446 6.970 0.3537 0.4583 1.0138 2417TIP3 H124295 2.784 0.017 7.011 1.4187 0.6064 -0.7858 2417TIP3 H224296 2.759 6.424 6.885 -0.5528 -1.9205 1.1479 2418TIP3 OH224297 6.006 5.783 6.751 0.3695 -0.3090 -0.0485 2418TIP3 H124298 6.038 5.872 6.734 0.1124 -0.2305 -0.1259 2418TIP3 H224299 6.046 5.758 6.834 1.7469 -0.7410 -0.8048 2419TIP3 OH224300 6.327 1.700 0.089 0.5087 -0.0894 -0.2184 2419TIP3 H124301 6.300 1.745 0.010 -0.5419 1.9525 1.2090 2419TIP3 H224302 6.258 1.720 0.153 1.7565 -0.8850 1.4749 2420TIP3 OH224303 4.479 5.146 0.755 -0.0745 0.3748 0.2905 2420TIP3 H124304 4.442 5.216 0.809 1.0634 0.2279 1.3171 2420TIP3 H224305 4.466 5.067 0.807 -1.0639 -0.1504 -0.7195 2421TIP3 OH224306 0.519 4.795 7.444 -0.3851 0.8825 -0.0577 2421TIP3 H124307 0.426 4.817 7.449 -0.8635 -0.8098 -0.7104 2421TIP3 H224308 0.535 4.781 7.350 0.4102 0.7017 0.0979 2422TIP3 OH224309 5.170 3.423 2.430 0.3613 -0.4267 -0.4305 2422TIP3 H124310 5.211 3.375 2.502 0.7716 -0.0285 -0.3948 2422TIP3 H224311 5.227 3.499 2.416 0.2975 -0.5060 -1.1818 2423TIP3 OH224312 2.957 6.460 0.532 0.7036 -0.2531 0.7161 2423TIP3 H124313 2.984 0.027 0.459 -0.5226 -1.5869 -0.8443 2423TIP3 H224314 2.930 0.033 0.600 -2.0662 1.2088 -1.4794 2424TIP3 OH224315 0.334 1.449 6.490 -0.5690 -0.0994 -0.3959 2424TIP3 H124316 0.268 1.401 6.540 -2.3561 3.2088 0.7284 2424TIP3 H224317 0.283 1.508 6.434 1.4684 0.4350 -1.8229 2425TIP3 OH224318 3.021 6.209 6.332 0.0221 0.0359 0.4325 2425TIP3 H124319 2.985 6.185 6.247 -0.1068 0.2844 0.4160 2425TIP3 H224320 3.089 6.273 6.312 1.6955 -1.6886 0.3140 2426TIP3 OH224321 2.340 5.407 6.509 0.5912 0.3065 -0.5894 2426TIP3 H124322 2.296 5.434 6.589 -2.2633 -1.0502 -1.5409 2426TIP3 H224323 2.296 5.325 6.484 1.9256 0.2379 -3.0828 2427TIP3 OH224324 1.751 5.439 0.226 -0.1322 -0.3116 -0.2153 2427TIP3 H124325 1.658 5.422 0.215 -0.4401 -0.9170 2.5525 2427TIP3 H224326 1.758 5.534 0.224 -1.1462 -0.1655 1.3563 2428TIP3 OH224327 1.676 1.165 5.526 -0.0745 0.1113 0.0171 2428TIP3 H124328 1.710 1.114 5.599 0.8041 -0.0205 -0.4588 2428TIP3 H224329 1.617 1.229 5.566 -1.0218 -1.1102 0.6409 2429TIP3 OH224330 4.080 0.903 0.791 -0.6433 -0.3968 -0.0237 2429TIP3 H124331 4.029 0.865 0.719 1.9203 -0.4231 -1.9528 2429TIP3 H224332 4.085 0.996 0.770 -0.5404 -0.2646 0.5810 2430TIP3 OH224333 3.382 4.886 0.786 0.4661 -0.0636 -0.8511 2430TIP3 H124334 3.393 4.845 0.700 2.7020 -0.4596 -0.4371 2430TIP3 H224335 3.471 4.913 0.811 -0.6022 3.9011 -0.5215 2431TIP3 OH224336 1.680 4.163 5.669 -0.2840 -0.3394 -0.4491 2431TIP3 H124337 1.690 4.078 5.627 -1.1272 -0.1121 -1.1436 2431TIP3 H224338 1.707 4.226 5.602 -0.4204 -0.0337 -0.2177 2432TIP3 OH224339 3.148 5.030 0.115 0.6992 -0.0952 0.1822 2432TIP3 H124340 3.126 5.117 0.080 2.4026 0.0630 -0.6220 2432TIP3 H224341 3.187 5.048 0.200 -1.1830 -0.2935 1.1265 2433TIP3 OH224342 0.181 0.074 0.323 0.2262 0.5182 0.2381 2433TIP3 H124343 0.129 0.062 0.244 -1.1058 -0.2808 1.1861 2433TIP3 H224344 0.204 0.166 0.323 2.9102 0.0001 -2.6267 2434TIP3 OH224345 2.065 5.997 7.480 0.0564 0.1262 0.4329 2434TIP3 H124346 2.149 5.992 7.433 -0.4933 0.4198 -0.6208 2434TIP3 H224347 2.037 6.088 7.468 0.1309 0.3542 1.7911 2435TIP3 OH224348 5.357 5.419 5.826 0.4437 0.2365 -0.2886 2435TIP3 H124349 5.275 5.384 5.860 -0.8703 1.8334 -1.6359 2435TIP3 H224350 5.371 5.500 5.874 3.6565 -2.0105 3.0691 2436TIP3 OH224351 0.260 1.401 6.761 -0.2229 0.1681 -0.2064 2436TIP3 H124352 0.262 1.478 6.817 -1.2692 -0.0043 0.0863 2436TIP3 H224353 0.167 1.378 6.754 -0.2970 0.9838 -3.1227 2437TIP3 OH224354 0.351 1.526 0.543 0.3308 0.1128 -0.4706 2437TIP3 H124355 0.422 1.471 0.511 1.4578 -0.3944 2.5426 2437TIP3 H224356 0.278 1.465 0.557 -0.9864 0.6729 -3.8209 2438TIP3 OH224357 2.245 1.056 0.394 0.1937 1.3229 -0.5659 2438TIP3 H124358 2.292 1.084 0.315 0.2420 0.2785 -0.9257 2438TIP3 H224359 2.230 1.137 0.443 0.2580 1.9838 -1.5948 2439TIP3 OH224360 5.322 5.856 1.550 0.1060 -0.1902 -0.2402 2439TIP3 H124361 5.299 5.942 1.584 -3.3301 -0.9034 -0.4446 2439TIP3 H224362 5.370 5.814 1.621 -0.7706 0.8598 1.0152 2440TIP3 OH224363 5.817 1.628 6.689 -0.2836 0.6557 -0.4009 2440TIP3 H124364 5.773 1.559 6.738 -2.1835 1.3189 -1.0893 2440TIP3 H224365 5.838 1.590 6.604 -1.8009 1.0258 -0.9724 2441TIP3 OH224366 3.947 0.788 5.958 -0.1580 -0.4270 -0.4909 2441TIP3 H124367 3.871 0.838 5.987 0.7968 1.0566 -0.4440 2441TIP3 H224368 3.931 0.772 5.865 -0.4885 -0.0761 -0.4949 2442TIP3 OH224369 3.143 5.767 1.021 -0.0781 -0.5653 0.0095 2442TIP3 H124370 3.199 5.775 1.098 -1.2829 0.0587 0.8432 2442TIP3 H224371 3.202 5.735 0.952 0.7696 -2.3241 1.4706 2443TIP3 OH224372 5.077 1.721 0.977 -0.2869 0.0917 -0.0039 2443TIP3 H124373 5.148 1.661 1.000 -1.0302 -1.2089 -0.9924 2443TIP3 H224374 5.111 1.769 0.901 0.5177 1.3807 1.1078 2444TIP3 OH224375 6.434 0.127 0.823 -0.0576 0.0570 0.2016 2444TIP3 H124376 6.436 0.133 0.728 -1.2064 -0.6437 0.1061 2444TIP3 H224377 0.032 0.095 0.848 0.3684 0.5853 -0.5746 2445TIP3 OH224378 4.990 4.437 0.369 0.0921 0.6807 0.1252 2445TIP3 H124379 4.952 4.515 0.410 1.4591 0.5493 1.7822 2445TIP3 H224380 5.084 4.454 0.368 0.2457 -0.0838 -1.4602 2446TIP3 OH224381 6.166 0.708 1.402 0.4872 -0.0970 0.5863 2446TIP3 H124382 6.205 0.714 1.489 -0.3073 0.6613 0.9032 2446TIP3 H224383 6.093 0.770 1.404 0.9446 0.5440 -0.8771 2447TIP3 OH224384 4.689 4.211 7.230 -0.2988 0.3035 0.3246 2447TIP3 H124385 4.639 4.148 7.179 -0.6293 -0.4374 1.5342 2447TIP3 H224386 4.761 4.238 7.172 1.3737 -3.0774 0.6077 2448TIP3 OH224387 4.075 1.529 6.503 0.0710 0.4167 -0.1641 2448TIP3 H124388 4.074 1.447 6.453 -2.6584 0.4679 -0.3197 2448TIP3 H224389 4.126 1.508 6.582 0.7180 -0.9590 -0.9089 2449TIP3 OH224390 5.312 0.995 7.198 -0.4368 0.1130 -0.8450 2449TIP3 H124391 5.316 1.076 7.248 0.2561 -0.8028 0.6637 2449TIP3 H224392 5.400 0.957 7.206 -0.9663 -1.1748 -0.8095 2450TIP3 OH224393 0.954 1.832 1.003 -0.3841 0.1351 0.2397 2450TIP3 H124394 0.936 1.872 0.918 -1.9417 0.0754 0.5007 2450TIP3 H224395 0.928 1.898 1.067 -1.7341 -0.7575 0.6622 2451TIP3 OH224396 4.482 3.559 0.087 -0.0370 -0.0597 -0.1184 2451TIP3 H124397 4.388 3.544 0.094 0.3035 -3.0765 -0.5307 2451TIP3 H224398 4.503 3.542 7.520 1.0568 -0.5721 0.2052 2452TIP3 OH224399 6.456 0.960 1.109 0.3297 0.2484 -0.3703 2452TIP3 H124400 6.370 0.919 1.102 -0.1190 0.9488 0.7228 2452TIP3 H224401 6.473 0.964 1.203 1.9705 -0.6732 -0.5894 2453TIP3 OH224402 3.213 0.369 7.103 0.0458 0.1471 -0.0410 2453TIP3 H124403 3.149 0.391 7.036 -0.9101 0.9184 1.0918 2453TIP3 H224404 3.190 0.424 7.178 0.9100 -0.8980 1.0349 2454TIP3 OH224405 2.808 1.360 7.249 0.2959 -0.5257 0.1297 2454TIP3 H124406 2.763 1.352 7.333 1.1555 -2.0554 0.4679 2454TIP3 H224407 2.898 1.335 7.267 0.9006 0.8096 -0.9068 2455TIP3 OH224408 2.854 6.084 7.425 -0.6504 0.5617 -0.3086 2455TIP3 H124409 2.876 6.055 7.337 1.4435 -0.3129 0.4429 2455TIP3 H224410 2.936 6.117 7.461 -1.6061 1.5517 1.1002 2456TIP3 OH224411 0.589 2.125 0.036 -0.3676 -0.3227 0.6291 2456TIP3 H124412 0.530 2.065 0.082 -1.1201 0.9548 1.3961 2456TIP3 H224413 0.612 2.191 0.102 1.6074 -0.5534 0.2263 2457TIP3 OH224414 0.245 2.151 6.411 0.1094 0.1852 -0.2686 2457TIP3 H124415 0.323 2.147 6.465 0.8974 -2.1819 -1.3936 2457TIP3 H224416 0.269 2.208 6.338 1.1480 -1.1248 -1.0093 2458TIP3 OH224417 1.882 1.643 6.642 0.6084 0.7480 0.2816 2458TIP3 H124418 1.790 1.648 6.617 0.4177 2.7700 1.1945 2458TIP3 H224419 1.883 1.656 6.737 1.8347 0.7130 0.2973 2459TIP3 OH224420 2.081 5.606 6.101 -0.0929 0.0875 0.5046 2459TIP3 H124421 2.111 5.688 6.061 1.8491 1.2497 3.9343 2459TIP3 H224422 2.159 5.550 6.101 -1.0358 -1.3102 -0.5227 2460TIP3 OH224423 1.100 2.596 0.647 -0.4218 0.2365 -0.3974 2460TIP3 H124424 1.132 2.679 0.614 1.3105 -0.4958 -0.6241 2460TIP3 H224425 1.037 2.566 0.581 0.1379 0.6027 -1.0979 2461TIP3 OH224426 0.300 4.136 5.485 0.2252 0.1359 0.1905 2461TIP3 H124427 0.261 4.049 5.498 0.1721 -0.2163 -1.9279 2461TIP3 H224428 0.369 4.141 5.552 -0.7794 -0.8815 1.3648 2462TIP3 OH224429 5.952 5.195 0.587 -0.4027 0.1929 -0.0890 2462TIP3 H124430 5.967 5.233 0.674 -4.6190 2.9146 -0.2715 2462TIP3 H224431 5.884 5.130 0.600 -1.1881 0.7270 -1.3439 2463TIP3 OH224432 1.163 0.635 0.921 -0.2897 -0.0588 0.6037 2463TIP3 H124433 1.231 0.653 0.856 -0.9380 0.8770 0.1759 2463TIP3 H224434 1.198 0.673 1.002 0.0383 -0.2726 0.5662 2464TIP3 OH224435 3.144 3.059 0.976 0.5503 -0.2766 0.0920 2464TIP3 H124436 3.116 2.980 1.022 -0.8567 1.1903 1.9024 2464TIP3 H224437 3.120 3.131 1.035 1.5203 1.5324 -1.6092 2465TIP3 OH224438 0.024 0.073 1.378 -0.5740 -0.2296 -0.4006 2465TIP3 H124439 0.063 0.086 1.464 0.6351 -1.3197 -0.7446 2465TIP3 H224440 0.070 6.485 1.342 -2.3890 -0.9965 -1.2305 2466TIP3 OH224441 1.733 1.129 5.961 -0.3025 0.8243 -0.9091 2466TIP3 H124442 1.757 1.037 5.955 -2.7864 -0.0922 1.0815 2466TIP3 H224443 1.816 1.176 5.966 1.0315 -1.4390 -0.6902 2467TIP3 OH224444 6.029 1.808 6.715 0.0717 -0.1371 -0.4382 2467TIP3 H124445 5.959 1.747 6.692 0.5425 -0.2682 -1.6220 2467TIP3 H224446 6.004 1.891 6.675 0.3873 -0.0758 -0.5144 2468TIP3 OH224447 3.529 3.250 0.924 0.1760 0.1337 0.3032 2468TIP3 H124448 3.474 3.239 1.002 -0.2496 -0.1799 -0.0404 2468TIP3 H224449 3.466 3.261 0.852 0.5689 0.9166 0.0753 2469TIP3 OH224450 6.467 0.883 7.198 -0.0681 0.2245 0.4422 2469TIP3 H124451 6.468 0.969 7.156 -1.1168 0.1043 0.1247 2469TIP3 H224452 0.039 0.830 7.146 0.7514 0.8353 0.7806 2470TIP3 OH224453 2.016 5.498 5.350 0.0891 -0.0760 0.6947 2470TIP3 H124454 2.111 5.510 5.346 0.0914 -0.2435 -0.0110 2470TIP3 H224455 2.004 5.421 5.406 0.5574 -1.7853 -1.3957 2471TIP3 OH224456 3.830 2.156 6.360 0.2214 -0.4158 -0.4876 2471TIP3 H124457 3.760 2.098 6.331 -1.0657 1.3702 -1.0922 2471TIP3 H224458 3.789 2.213 6.425 0.7153 1.5415 -1.8217 2472TIP3 OH224459 4.248 3.137 1.356 0.3321 0.2504 -0.3981 2472TIP3 H124460 4.233 3.095 1.272 -1.4870 0.4443 -0.2071 2472TIP3 H224461 4.164 3.132 1.401 0.4419 2.7111 0.2558 2473TIP3 OH224462 0.309 2.772 1.994 -0.7056 -0.0624 0.5556 2473TIP3 H124463 0.350 2.828 2.060 0.4457 -1.6484 1.2384 2473TIP3 H224464 0.230 2.739 2.036 -2.0207 1.8846 -0.2594 2474TIP3 OH224465 0.811 3.846 7.523 -0.1024 -0.4418 -0.0947 2474TIP3 H124466 0.834 3.765 7.477 1.4125 0.5250 -1.1084 2474TIP3 H224467 0.895 3.886 0.019 -0.8239 0.5381 1.0493 2475TIP3 OH224468 5.874 2.182 5.896 -0.4646 0.3050 0.4362 2475TIP3 H124469 5.889 2.182 5.801 -1.2418 -0.6604 0.2981 2475TIP3 H224470 5.811 2.112 5.910 -1.2239 1.1792 1.5394 2476TIP3 OH224471 3.888 3.819 1.086 0.0224 -0.8838 0.1655 2476TIP3 H124472 3.918 3.854 1.002 1.1573 -0.6419 0.6541 2476TIP3 H224473 3.968 3.801 1.135 -0.5734 1.4383 2.2022 2477TIP3 OH224474 1.620 4.365 0.035 0.3749 0.0752 0.1013 2477TIP3 H124475 1.589 4.328 7.478 -0.7317 -0.3681 0.6850 2477TIP3 H224476 1.549 4.424 0.063 -0.1364 -1.1797 1.6160 2478TIP3 OH224477 1.276 5.914 4.912 -0.1695 0.1064 0.5179 2478TIP3 H124478 1.308 5.828 4.888 -0.8653 0.1853 -0.7902 2478TIP3 H224479 1.183 5.900 4.931 -0.2291 0.5322 0.5445 2479TIP3 OH224480 6.073 3.818 1.689 0.0107 0.1120 -0.5955 2479TIP3 H124481 6.117 3.757 1.748 -0.0437 0.2414 -0.4214 2479TIP3 H224482 5.990 3.775 1.667 0.3858 -0.3083 -1.2300 2480TIP3 OH224483 2.475 2.714 0.901 -0.1125 -0.0214 0.2268 2480TIP3 H124484 2.393 2.677 0.935 -0.7961 0.7760 -0.4740 2480TIP3 H224485 2.480 2.682 0.811 0.2166 0.1411 0.1871 2481TIP3 OH224486 3.505 2.672 0.389 -0.1649 0.0507 0.2933 2481TIP3 H124487 3.577 2.617 0.358 -0.6075 -1.1501 1.2629 2481TIP3 H224488 3.520 2.678 0.484 -1.9979 -1.3180 0.7339 2482TIP3 OH224489 0.073 2.349 2.308 -0.0471 0.4204 -0.0011 2482TIP3 H124490 6.487 2.301 2.270 0.5545 0.7406 -1.6779 2482TIP3 H224491 0.146 2.288 2.301 0.2206 0.7366 0.0384 2483TIP3 OH224492 1.505 0.702 6.257 -0.2647 0.1721 -0.3885 2483TIP3 H124493 1.569 0.690 6.187 -0.5979 1.6267 -0.9711 2483TIP3 H224494 1.432 0.748 6.216 -1.3483 -0.7106 0.4642 2484TIP3 OH224495 4.037 5.578 7.198 0.3999 0.4133 -0.4527 2484TIP3 H124496 4.107 5.513 7.211 -0.6268 -0.7746 -0.6827 2484TIP3 H224497 4.058 5.618 7.113 -0.3526 -1.4919 -1.5930 2485TIP3 OH224498 5.317 5.880 1.953 0.9431 -0.4246 0.2048 2485TIP3 H124499 5.391 5.819 1.944 0.7091 -0.6137 -0.4491 2485TIP3 H224500 5.271 5.849 2.031 1.9533 0.1361 1.0615 2486TIP3 OH224501 3.141 3.216 0.198 -0.9091 -0.0536 0.4125 2486TIP3 H124502 3.173 3.172 0.276 0.5572 0.9673 0.4208 2486TIP3 H224503 3.153 3.153 0.127 -2.7362 -1.1842 1.0468 2487TIP3 OH224504 0.985 3.200 1.502 0.0384 0.6694 0.1649 2487TIP3 H124505 1.006 3.152 1.422 1.0018 0.5815 0.4637 2487TIP3 H224506 1.067 3.241 1.529 0.3271 -1.1138 2.3135 2488TIP3 OH224507 1.278 1.244 6.431 0.0503 -0.1223 -0.3646 2488TIP3 H124508 1.219 1.207 6.365 -0.4727 0.2972 -0.1392 2488TIP3 H224509 1.254 1.200 6.512 0.0891 0.0093 -0.2819 2489TIP3 OH224510 4.213 1.181 6.769 -0.3245 0.1937 0.6562 2489TIP3 H124511 4.252 1.266 6.748 -0.9049 0.2864 -0.0838 2489TIP3 H224512 4.231 1.127 6.692 0.8473 -0.6582 1.4783 2490TIP3 OH224513 3.729 6.267 0.789 0.1727 -0.0516 -0.4429 2490TIP3 H124514 3.657 6.229 0.838 0.4049 2.0526 1.6934 2490TIP3 H224515 3.687 6.320 0.721 -0.3394 1.0213 0.6787 2491TIP3 OH224516 0.315 0.262 7.521 0.0392 -0.1690 0.3085 2491TIP3 H124517 0.297 0.223 7.435 -1.3720 -1.9468 1.3472 2491TIP3 H224518 0.406 0.241 0.013 0.1418 -0.3923 -0.4553 2492TIP3 OH224519 4.992 4.967 1.515 0.0685 0.1984 -0.1962 2492TIP3 H124520 5.019 5.034 1.578 -0.7319 0.0755 0.2941 2492TIP3 H224521 4.996 4.885 1.564 -1.5766 0.2272 0.0416 2493TIP3 OH224522 5.330 2.734 6.944 -0.1773 -0.2200 0.2855 2493TIP3 H124523 5.391 2.755 6.873 0.3586 -0.5994 0.6261 2493TIP3 H224524 5.298 2.646 6.923 -2.2471 0.7640 -1.0190 2494TIP3 OH224525 3.705 4.647 0.988 -0.3219 -0.0969 -0.2583 2494TIP3 H124526 3.627 4.698 0.965 -0.3165 -0.3144 -0.7797 2494TIP3 H224527 3.743 4.623 0.903 0.7832 0.7185 -0.0177 2495TIP3 OH224528 0.829 4.790 6.271 0.5515 -0.0606 0.3496 2495TIP3 H124529 0.849 4.848 6.198 -1.0521 -0.2265 -0.2524 2495TIP3 H224530 0.756 4.736 6.240 1.4702 -1.8624 1.1760 2496TIP3 OH224531 3.900 4.739 0.489 0.6489 -0.2021 -0.8277 2496TIP3 H124532 3.970 4.680 0.463 1.4178 0.2295 0.1921 2496TIP3 H224533 3.859 4.766 0.407 0.3297 -2.0800 -1.3103 2497TIP3 OH224534 1.950 1.948 0.596 0.6351 0.2516 0.6531 2497TIP3 H124535 1.974 2.003 0.671 -0.2075 2.4191 -0.5888 2497TIP3 H224536 1.854 1.950 0.595 0.5847 -1.1930 0.5015 2498TIP3 OH224537 5.946 2.784 0.879 -0.0990 -0.5041 0.1332 2498TIP3 H124538 5.997 2.707 0.902 0.0040 -0.2129 0.9172 2498TIP3 H224539 6.004 2.836 0.823 -0.2400 -1.0811 -0.5544 2499TIP3 OH224540 0.528 3.772 0.572 -0.1966 -0.3018 0.4669 2499TIP3 H124541 0.550 3.688 0.612 0.4905 0.2901 1.4045 2499TIP3 H224542 0.499 3.751 0.483 0.0764 -1.5058 0.6525 2500TIP3 OH224543 0.236 5.351 1.798 0.1389 -0.0020 0.4981 2500TIP3 H124544 0.153 5.382 1.762 -0.4823 0.0351 1.8890 2500TIP3 H224545 0.282 5.312 1.724 -0.8457 0.5466 -0.4231 2501TIP3 OH224546 4.212 0.652 5.740 -0.3283 0.6418 -0.4955 2501TIP3 H124547 4.164 0.729 5.712 -0.0395 0.4582 -1.5820 2501TIP3 H224548 4.175 0.580 5.687 -0.0994 0.1763 -0.0340 2502TIP3 OH224549 2.424 6.414 5.684 0.5395 -0.5385 0.5041 2502TIP3 H124550 2.458 6.367 5.760 2.5828 -0.5824 -0.3902 2502TIP3 H224551 2.389 6.346 5.626 0.6113 -0.6562 0.5994 2503TIP3 OH224552 2.179 6.329 0.882 0.4377 0.0924 0.1188 2503TIP3 H124553 2.135 6.385 0.946 0.4426 0.1756 0.0486 2503TIP3 H224554 2.255 6.380 0.853 0.1151 0.2995 -0.3881 2504TIP3 OH224555 1.367 5.031 0.028 -0.4893 0.0018 0.0650 2504TIP3 H124556 1.316 4.952 0.045 1.6561 -1.4823 0.0573 2504TIP3 H224557 1.318 5.101 0.069 -1.8244 -1.5455 1.2300 2505TIP3 OH224558 4.597 0.943 6.623 0.1424 0.6032 -0.3629 2505TIP3 H124559 4.616 0.911 6.535 -2.4142 0.0670 -0.8017 2505TIP3 H224560 4.630 1.033 6.624 -0.4687 0.8809 -2.1454 2506TIP3 OH224561 4.755 0.583 0.586 0.3383 -0.2496 0.1638 2506TIP3 H124562 4.705 0.659 0.617 -1.0298 -0.7839 -0.6562 2506TIP3 H224563 4.816 0.563 0.657 1.8725 2.5685 -0.1950 2507TIP3 OH224564 1.403 3.506 6.094 0.1793 0.0351 0.1005 2507TIP3 H124565 1.495 3.486 6.112 0.2725 -0.3893 -0.7860 2507TIP3 H224566 1.377 3.564 6.165 1.1198 0.1251 0.3882 2508TIP3 OH224567 0.064 2.953 7.311 -0.0194 0.0756 -0.9730 2508TIP3 H124568 0.116 3.025 7.276 0.4220 0.8074 1.0139 2508TIP3 H224569 6.462 2.980 7.296 0.1176 1.4348 0.3467 2509TIP3 OH224570 2.047 5.395 2.010 -0.3800 0.6219 0.6860 2509TIP3 H124571 1.962 5.354 2.000 -0.2346 0.0077 1.8396 2509TIP3 H224572 2.029 5.489 2.002 -1.1244 0.4888 0.7246 2510TIP3 OH224573 4.426 5.493 0.012 -0.3727 -0.1094 -0.1938 2510TIP3 H124574 4.351 5.438 7.516 -1.2830 1.1564 -0.4255 2510TIP3 H224575 4.460 5.521 7.452 -2.3732 2.7939 -0.2226 2511TIP3 OH224576 1.259 2.349 6.259 0.3301 -0.1002 -0.3784 2511TIP3 H124577 1.294 2.325 6.173 -2.7563 -0.1186 -1.7453 2511TIP3 H224578 1.248 2.265 6.305 0.8021 -0.1990 -0.4391 2512TIP3 OH224579 6.443 2.131 1.777 -0.6375 -0.0967 0.6504 2512TIP3 H124580 6.409 2.220 1.772 -0.2384 0.0024 -3.1028 2512TIP3 H224581 6.397 2.092 1.852 -2.5186 2.5453 1.0154 2513TIP3 OH224582 5.418 5.392 6.131 -0.2268 -0.0372 0.0565 2513TIP3 H124583 5.501 5.382 6.085 -0.2831 -1.2426 0.1761 2513TIP3 H224584 5.360 5.328 6.089 -0.1176 -1.5951 2.1418 2514TIP3 OH224585 1.723 6.353 0.241 -0.6819 -0.4959 -0.2695 2514TIP3 H124586 1.763 6.314 0.318 0.6575 0.2607 -0.5449 2514TIP3 H224587 1.733 6.286 0.172 1.4398 0.1901 -0.6944 2515TIP3 OH224588 5.809 5.825 0.693 0.0355 0.2049 0.3158 2515TIP3 H124589 5.779 5.897 0.638 -0.6789 1.0877 1.7956 2515TIP3 H224590 5.903 5.820 0.676 -0.3259 -0.3388 -1.8204 2516TIP3 OH224591 1.420 5.496 6.920 0.0485 0.4745 0.2313 2516TIP3 H124592 1.515 5.492 6.928 0.1843 2.8126 0.6773 2516TIP3 H224593 1.404 5.578 6.873 -1.7263 -0.3753 -0.7310 2517TIP3 OH224594 2.921 3.693 1.751 -0.4658 -0.3037 0.3941 2517TIP3 H124595 2.872 3.629 1.700 -0.5268 1.3636 -1.7851 2517TIP3 H224596 2.958 3.643 1.823 0.6056 -3.0772 -1.8989 2518TIP3 OH224597 1.964 3.469 1.404 0.4285 -0.0574 0.1837 2518TIP3 H124598 2.029 3.538 1.388 1.2835 -1.1914 -1.5659 2518TIP3 H224599 2.017 3.392 1.427 -0.4819 -0.2903 1.5768 2519TIP3 OH224600 5.342 1.559 0.020 -0.6162 0.2713 -0.0494 2519TIP3 H124601 5.300 1.562 7.459 -1.1717 -0.4797 0.1871 2519TIP3 H224602 5.430 1.527 0.003 -0.3260 1.2360 -0.4706 2520TIP3 OH224603 0.834 3.159 6.631 0.1343 0.0291 -0.3895 2520TIP3 H124604 0.826 3.098 6.704 2.0999 0.6310 0.4028 2520TIP3 H224605 0.744 3.180 6.607 -0.6395 -3.0813 -0.6609 2521TIP3 OH224606 2.378 5.939 5.969 -0.0489 0.1082 0.3160 2521TIP3 H124607 2.464 5.950 6.010 -0.3221 0.1576 0.8917 2521TIP3 H224608 2.359 6.023 5.929 0.5341 -0.1534 -0.5333 2522TIP3 OH224609 4.239 0.093 0.011 0.6493 -0.2880 0.4771 2522TIP3 H124610 4.214 0.021 7.478 0.4099 -1.1175 1.5726 2522TIP3 H224611 4.253 0.167 7.478 0.0406 -0.9921 -0.5978 2523TIP3 OH224612 2.229 1.531 7.516 -0.1982 0.4270 0.4511 2523TIP3 H124613 2.162 1.463 7.506 -0.9438 1.4659 -4.7292 2523TIP3 H224614 2.312 1.486 7.500 -0.4684 0.3123 -0.6932 2524TIP3 OH224615 3.825 6.071 5.361 0.1266 0.1168 -0.4896 2524TIP3 H124616 3.869 5.997 5.320 0.6975 -1.4174 2.6073 2524TIP3 H224617 3.888 6.142 5.356 0.6944 -0.4161 -1.0758 2525TIP3 OH224618 1.077 0.875 6.903 -0.5834 0.1477 -0.1804 2525TIP3 H124619 1.044 0.835 6.983 1.7939 -2.6284 -0.4411 2525TIP3 H224620 1.131 0.948 6.934 -1.9671 0.9258 0.5161 2526TIP3 OH224621 2.979 1.138 7.427 0.5741 0.1719 -0.0577 2526TIP3 H124622 2.991 1.232 7.418 -0.8718 0.2957 -1.0762 2526TIP3 H224623 3.057 1.099 7.388 0.4963 0.9415 -1.0150 2527TIP3 OH224624 3.366 2.007 0.585 0.4320 -0.0891 0.2460 2527TIP3 H124625 3.349 2.091 0.628 -1.0372 0.3422 -1.0680 2527TIP3 H224626 3.362 1.943 0.655 -1.5221 0.6362 0.8731 2528TIP3 OH224627 2.560 2.145 1.308 -0.5030 -0.1013 -0.2350 2528TIP3 H124628 2.554 2.192 1.392 -1.1892 -1.9798 0.8337 2528TIP3 H224629 2.642 2.095 1.315 -2.1533 -2.8917 0.8593 2529TIP3 OH224630 4.481 3.404 0.712 0.4237 -0.2640 0.3082 2529TIP3 H124631 4.532 3.472 0.666 1.2472 -1.2289 -0.2501 2529TIP3 H224632 4.547 3.353 0.759 -0.1230 -1.0491 0.2282 2530TIP3 OH224633 5.936 1.563 5.487 0.6246 0.5277 -0.3932 2530TIP3 H124634 5.912 1.534 5.400 -0.0490 0.3611 -0.1537 2530TIP3 H224635 6.025 1.530 5.499 0.4860 0.0045 -0.7673 2531TIP3 OH224636 0.456 2.304 7.035 0.1845 -0.3183 -0.5243 2531TIP3 H124637 0.483 2.329 7.124 -0.0574 0.2700 -0.6100 2531TIP3 H224638 0.529 2.333 6.980 -0.7839 1.7642 -0.8209 2532TIP3 OH224639 2.779 5.749 0.352 -0.4764 -0.0052 0.0630 2532TIP3 H124640 2.722 5.825 0.346 -2.5422 -1.5556 -1.8016 2532TIP3 H224641 2.802 5.742 0.444 -2.8014 1.0758 0.7840 2533TIP3 OH224642 2.452 1.588 7.211 -0.0665 -0.0311 -0.0224 2533TIP3 H124643 2.487 1.642 7.140 -3.5253 1.3197 -0.8633 2533TIP3 H224644 2.466 1.640 7.290 2.2363 -0.7940 0.1670 2534TIP3 OH224645 1.829 1.119 1.248 0.1281 -0.1881 -0.1392 2534TIP3 H124646 1.831 1.115 1.343 0.7401 0.4316 -0.1241 2534TIP3 H224647 1.738 1.140 1.227 -0.1217 -0.8088 0.2792 2535TIP3 OH224648 4.026 4.171 7.183 0.5403 -0.0322 0.1168 2535TIP3 H124649 4.094 4.115 7.145 1.8323 0.0950 2.0858 2535TIP3 H224650 3.956 4.110 7.205 0.3443 -0.2949 -1.1600 2536TIP3 OH224651 6.432 1.970 0.910 0.4222 -0.1120 -0.3901 2536TIP3 H124652 6.438 2.059 0.876 0.4914 0.4913 1.1059 2536TIP3 H224653 6.338 1.954 0.919 0.4215 0.3871 0.6923 2537TIP3 OH224654 4.600 3.837 6.339 0.3999 -0.6050 -0.3443 2537TIP3 H124655 4.579 3.917 6.290 -0.4732 -0.5637 0.0816 2537TIP3 H224656 4.629 3.868 6.424 -1.4404 -0.7522 0.3817 2538TIP3 OH224657 6.338 4.951 0.672 -0.2958 -0.4129 -0.1424 2538TIP3 H124658 6.277 4.922 0.741 -0.0567 -0.5245 0.0249 2538TIP3 H224659 6.302 4.914 0.592 -1.0525 0.4360 -0.2068 2539TIP3 OH224660 3.275 2.511 0.340 0.1462 -0.1096 0.4316 2539TIP3 H124661 3.343 2.575 0.323 -0.6061 0.3964 -0.8655 2539TIP3 H224662 3.240 2.535 0.425 0.3594 0.7721 0.2833 2540TIP3 OH224663 5.588 1.265 0.984 -0.0040 0.3703 -0.0442 2540TIP3 H124664 5.519 1.199 0.996 -0.0586 0.5645 0.7378 2540TIP3 H224665 5.616 1.254 0.893 -0.6516 -0.1136 -0.1896 2541TIP3 OH224666 2.887 2.646 6.531 0.2049 0.4920 -0.2073 2541TIP3 H124667 2.908 2.611 6.444 0.3205 -2.0932 0.7609 2541TIP3 H224668 2.971 2.676 6.566 0.1673 1.4878 -0.9345 2542TIP3 OH224669 1.853 5.294 6.879 0.2617 -0.3861 0.1005 2542TIP3 H124670 1.933 5.342 6.854 0.5431 -0.6161 0.5415 2542TIP3 H224671 1.801 5.290 6.798 0.7273 -0.2978 -0.2087 2543TIP3 OH224672 3.981 6.217 7.127 -0.2851 -0.9009 0.2048 2543TIP3 H124673 4.023 6.298 7.097 -2.3778 0.1491 -0.0438 2543TIP3 H224674 4.045 6.177 7.186 1.0499 0.5885 -0.1668 2544TIP3 OH224675 0.634 1.110 0.632 0.4415 0.2013 -0.9571 2544TIP3 H124676 0.688 1.131 0.709 0.2581 -1.0192 -0.4764 2544TIP3 H224677 0.686 1.046 0.583 -1.0601 -2.0315 0.2000 2545TIP3 OH224678 4.059 5.265 0.318 -0.3241 0.4002 0.5432 2545TIP3 H124679 4.084 5.296 0.405 1.8976 2.5572 -0.7371 2545TIP3 H224680 4.085 5.173 0.318 -0.5962 0.2802 2.2109 2546TIP3 OH224681 3.296 1.208 7.255 0.2607 0.1715 0.0661 2546TIP3 H124682 3.381 1.213 7.212 -0.4796 -0.8182 -1.5983 2546TIP3 H224683 3.260 1.296 7.247 0.5162 0.2241 -0.5538 2547TIP3 OH224684 4.210 0.248 1.133 0.2497 -0.1555 -0.7862 2547TIP3 H124685 4.279 0.308 1.161 -1.3678 2.0662 -1.3583 2547TIP3 H224686 4.218 0.245 1.037 -0.9905 0.9050 -0.9568 2548TIP3 OH224687 5.167 1.496 0.703 -0.0641 -0.5015 0.5188 2548TIP3 H124688 5.165 1.416 0.650 -1.6398 -2.2534 3.0017 2548TIP3 H224689 5.260 1.507 0.724 0.3091 -1.0576 -0.6896 2549TIP3 OH224690 1.874 1.855 1.875 -0.0760 -0.2374 0.4547 2549TIP3 H124691 1.967 1.844 1.854 -0.3482 -1.6721 -0.1486 2549TIP3 H224692 1.852 1.943 1.847 0.4123 -0.8773 -2.1893 2550TIP3 OH224693 0.235 4.446 6.789 -0.1381 0.2070 -0.4350 2550TIP3 H124694 0.280 4.449 6.873 -1.2101 -1.7770 0.2604 2550TIP3 H224695 0.303 4.421 6.727 0.3565 0.2569 0.0776 2551TIP3 OH224696 3.743 5.857 5.919 0.4001 0.1855 -0.2223 2551TIP3 H124697 3.744 5.777 5.865 -1.1658 -0.4908 0.6639 2551TIP3 H224698 3.729 5.825 6.008 0.6830 1.4188 0.2855 2552TIP3 OH224699 1.574 5.474 7.287 0.6099 -0.2222 0.1547 2552TIP3 H124700 1.648 5.535 7.290 -0.3053 0.9168 0.0044 2552TIP3 H224701 1.615 5.387 7.294 1.9193 0.3988 0.5719 2553TIP3 OH224702 6.306 1.315 0.659 -0.3293 -0.3042 -0.3043 2553TIP3 H124703 6.340 1.238 0.613 -0.6431 -0.6680 0.0660 2553TIP3 H224704 6.212 1.298 0.668 -0.3977 0.1135 -0.1959 2554TIP3 OH224705 5.158 5.640 6.452 0.9888 -0.1746 0.2819 2554TIP3 H124706 5.157 5.731 6.421 -0.3392 0.7757 2.8122 2554TIP3 H224707 5.249 5.622 6.472 1.2423 0.6840 -0.0507 2555TIP3 OH224708 1.622 3.699 6.552 -0.4510 0.2379 -0.4804 2555TIP3 H124709 1.638 3.615 6.509 2.5465 0.0356 0.7542 2555TIP3 H224710 1.598 3.675 6.642 0.6107 0.6458 -0.0697 2556TIP3 OH224711 5.519 2.550 0.903 0.2153 0.6033 0.1999 2556TIP3 H124712 5.567 2.617 0.854 -1.7975 1.2878 -0.9514 2556TIP3 H224713 5.587 2.493 0.938 1.8975 2.0319 -0.5741 2557TIP3 OH224714 0.853 6.345 6.033 -0.1429 -0.2271 0.2102 2557TIP3 H124715 0.813 6.374 5.951 0.5100 0.9346 0.2882 2557TIP3 H224716 0.853 6.249 6.027 -2.4766 -0.2890 0.0068 2558TIP3 OH224717 5.250 0.456 7.357 -0.4341 0.1314 -0.1614 2558TIP3 H124718 5.287 0.443 7.444 -0.6058 -2.4575 -0.3888 2558TIP3 H224719 5.326 0.478 7.302 0.2529 -1.5174 0.0581 2559TIP3 OH224720 5.576 2.564 0.153 -0.0824 0.6082 -0.1404 2559TIP3 H124721 5.605 2.537 0.065 -1.2871 0.2587 -0.4482 2559TIP3 H224722 5.612 2.497 0.211 -0.7216 -0.1436 -0.5820 2560TIP3 OH224723 0.633 5.830 1.086 -0.1208 -0.2105 -0.3293 2560TIP3 H124724 0.583 5.874 1.017 0.9872 -0.4025 -1.2752 2560TIP3 H224725 0.628 5.737 1.064 -1.4914 -0.5236 1.0340 2561TIP3 OH224726 4.074 2.416 6.387 0.0277 0.8348 0.0369 2561TIP3 H124727 4.130 2.376 6.454 -0.2772 0.7467 0.2422 2561TIP3 H224728 4.104 2.379 6.305 0.5523 1.1077 0.1006 2562TIP3 OH224729 3.225 4.990 0.984 -0.3537 -0.7367 0.1360 2562TIP3 H124730 3.219 5.073 0.937 0.9633 0.1718 1.4589 2562TIP3 H224731 3.280 4.935 0.929 0.1515 -0.1234 0.0161 2563TIP3 OH224732 2.773 0.921 0.780 -0.2559 -0.1232 0.0962 2563TIP3 H124733 2.708 0.988 0.763 -0.2095 -0.5320 -1.9702 2563TIP3 H224734 2.807 0.941 0.867 -1.4953 1.4507 0.2477 2564TIP3 OH224735 0.598 6.146 0.445 -0.6389 -0.1866 0.6617 2564TIP3 H124736 0.623 6.105 0.363 -0.6355 1.5618 -0.2372 2564TIP3 H224737 0.670 6.127 0.505 -0.2256 -0.7026 0.0058 2565TIP3 OH224738 4.831 4.047 1.247 -0.3253 0.5536 -0.3566 2565TIP3 H124739 4.873 4.095 1.319 -0.6872 -0.9582 0.9207 2565TIP3 H224740 4.738 4.060 1.261 -0.4357 -0.7236 0.1686 2566TIP3 OH224741 0.631 6.051 5.562 0.3281 -0.5154 0.0482 2566TIP3 H124742 0.651 6.143 5.544 0.1481 -0.5842 -0.5180 2566TIP3 H224743 0.610 6.048 5.655 -1.8726 0.4201 -0.3591 2567TIP3 OH224744 4.468 2.038 7.248 -0.1490 -0.1848 0.4161 2567TIP3 H124745 4.528 2.103 7.285 -0.9947 0.2673 1.0223 2567TIP3 H224746 4.381 2.066 7.278 -0.8105 -0.1425 -1.4201 2568TIP3 OH224747 3.375 2.365 0.865 0.6173 -0.4636 0.1070 2568TIP3 H124748 3.302 2.410 0.908 0.6071 -0.1618 -0.2165 2568TIP3 H224749 3.333 2.298 0.812 0.6813 -1.4613 1.2727 2569TIP3 OH224750 2.328 4.824 5.873 0.0542 -0.0478 0.3738 2569TIP3 H124751 2.314 4.873 5.954 0.5319 3.0368 -1.2515 2569TIP3 H224752 2.243 4.786 5.853 0.0081 -1.1964 2.4249 2570TIP3 OH224753 5.624 4.662 0.810 -0.2706 0.0503 -0.2034 2570TIP3 H124754 5.617 4.567 0.811 -1.7435 0.1298 -0.4097 2570TIP3 H224755 5.590 4.689 0.725 1.1774 0.7240 -0.6066 2571TIP3 OH224756 5.080 3.795 0.388 0.3583 0.4005 -0.4589 2571TIP3 H124757 5.039 3.847 0.319 0.5115 0.4082 -0.5456 2571TIP3 H224758 5.050 3.706 0.372 -0.1341 0.5053 -0.1392 2572TIP3 OH224759 1.995 6.219 5.626 0.2068 0.2768 -0.3821 2572TIP3 H124760 2.039 6.134 5.621 0.3111 0.2101 1.0823 2572TIP3 H224761 1.917 6.203 5.680 0.7349 1.2891 0.7285 2573TIP3 OH224762 6.174 4.870 0.481 -0.1530 -0.1174 -0.5149 2573TIP3 H124763 6.210 4.782 0.470 -1.4673 -0.8427 0.7359 2573TIP3 H224764 6.201 4.917 0.402 -0.4258 -1.9854 -1.7637 2574TIP3 OH224765 3.630 3.924 0.279 0.5006 -0.0062 -0.6329 2574TIP3 H124766 3.544 3.944 0.242 -0.0851 1.6517 1.4207 2574TIP3 H224767 3.686 3.995 0.248 0.5282 0.2112 -0.0976 2575TIP3 OH224768 4.355 0.386 0.300 0.2917 0.8309 -0.0434 2575TIP3 H124769 4.433 0.395 0.355 0.2957 0.6797 -0.0225 2575TIP3 H224770 4.344 0.291 0.291 0.1857 0.8542 -0.1539 2576TIP3 OH224771 3.968 0.789 0.581 -0.1254 -0.5826 -0.0810 2576TIP3 H124772 4.053 0.799 0.538 0.2317 -0.3838 0.6553 2576TIP3 H224773 3.928 0.713 0.538 0.3529 -0.5792 -0.5389 2577TIP3 OH224774 0.759 5.674 0.140 -0.1146 0.3758 0.7993 2577TIP3 H124775 0.739 5.582 0.157 1.4189 0.2914 2.3756 2577TIP3 H224776 0.686 5.722 0.180 -0.4665 -0.1084 0.7514 2578TIP3 OH224777 0.401 5.349 1.410 0.0039 0.2729 0.0276 2578TIP3 H124778 0.385 5.412 1.341 2.5656 -1.5369 -2.4215 2578TIP3 H224779 0.325 5.290 1.406 0.7534 -0.6350 -2.3340 2579TIP3 OH224780 0.289 2.802 6.913 -0.2750 0.5094 -0.1975 2579TIP3 H124781 0.376 2.767 6.931 -0.5419 0.5486 1.3584 2579TIP3 H224782 0.232 2.725 6.913 -0.3107 0.5359 -0.7032 2580TIP3 OH224783 1.997 3.146 6.991 -0.1886 0.3356 0.4105 2580TIP3 H124784 1.981 3.059 7.028 1.0938 -0.0857 0.0336 2580TIP3 H224785 1.933 3.203 7.034 -0.2759 -0.5744 1.5278 2581TIP3 OH224786 1.770 5.070 6.383 0.1369 -0.0197 0.0716 2581TIP3 H124787 1.676 5.061 6.368 0.2688 1.1710 -1.8557 2581TIP3 H224788 1.801 4.981 6.402 -1.1629 -0.6294 -0.6089 2582TIP3 OH224789 3.171 6.276 1.318 0.3760 0.3583 0.7991 2582TIP3 H124790 3.125 6.293 1.401 -0.3108 -2.2454 1.0243 2582TIP3 H224791 3.240 6.342 1.315 -0.3078 1.2495 2.8726 2583TIP3 OH224792 3.285 3.919 2.150 -0.4692 0.4003 -0.0954 2583TIP3 H124793 3.220 3.866 2.102 -0.1760 2.0624 -2.5450 2583TIP3 H224794 3.318 3.861 2.218 -2.2997 -1.5352 -0.7394 2584TIP3 OH224795 5.346 3.642 2.410 -0.1828 -0.0500 -0.4998 2584TIP3 H124796 5.421 3.620 2.465 1.0474 0.2548 -1.9981 2584TIP3 H224797 5.325 3.733 2.434 -0.5859 -0.3724 0.4470 2585TIP3 OH224798 2.392 2.057 6.494 0.3224 0.3421 0.6737 2585TIP3 H124799 2.435 1.972 6.485 0.6094 0.5555 0.0293 2585TIP3 H224800 2.336 2.047 6.572 1.4533 0.0290 1.4786 2586TIP3 OH224801 1.653 5.988 1.330 0.2813 0.1692 0.6541 2586TIP3 H124802 1.591 6.036 1.385 1.1064 0.8964 0.9704 2586TIP3 H224803 1.598 5.939 1.269 -0.6130 0.4201 1.2359 2587TIP3 OH224804 2.575 4.985 1.633 0.1358 0.0513 0.8370 2587TIP3 H124805 2.533 5.056 1.584 0.9800 0.9736 1.4208 2587TIP3 H224806 2.511 4.962 1.700 -0.5758 -0.4794 0.0102 2588TIP3 OH224807 0.670 5.350 6.948 0.2440 -0.1675 -0.0891 2588TIP3 H124808 0.637 5.315 6.866 -0.7945 -1.7057 0.9262 2588TIP3 H224809 0.602 5.411 6.978 -0.3728 -1.1570 0.5928 2589TIP3 OH224810 1.374 1.551 6.988 -0.1761 0.3840 -0.0677 2589TIP3 H124811 1.440 1.531 6.922 -0.9522 0.8667 -1.0170 2589TIP3 H224812 1.352 1.466 7.026 1.2302 0.2532 0.5305 2590TIP3 OH224813 5.673 2.932 0.348 -0.1982 0.1952 0.0268 2590TIP3 H124814 5.625 2.928 0.265 -0.5275 1.4177 0.1357 2590TIP3 H224815 5.729 2.855 0.347 -1.6513 -0.9126 -0.4240 2591TIP3 OH224816 0.932 3.203 7.125 -0.3563 0.0481 0.9128 2591TIP3 H124817 0.913 3.169 7.212 -0.3051 -2.4078 0.0248 2591TIP3 H224818 0.872 3.157 7.067 -0.5043 1.7572 -0.3818 2592TIP3 OH224819 6.321 0.631 7.181 -0.6920 -0.2528 0.3856 2592TIP3 H124820 6.408 0.590 7.189 -0.2686 0.1626 -1.5124 2592TIP3 H224821 6.338 0.725 7.191 -0.4635 0.0789 -2.3920 2593TIP3 OH224822 4.699 5.573 7.503 0.4680 0.4391 0.2044 2593TIP3 H124823 4.659 5.545 0.060 1.3270 -2.3874 -0.2270 2593TIP3 H224824 4.739 5.658 7.523 -2.4181 1.5794 1.6435 2594TIP3 OH224825 1.346 1.356 0.946 0.1592 -0.5816 0.0688 2594TIP3 H124826 1.300 1.367 0.863 -0.9925 1.2505 0.8852 2594TIP3 H224827 1.349 1.261 0.959 2.5287 -1.1248 -3.1485 2595TIP3 OH224828 5.544 5.253 7.074 0.7652 0.0873 -0.2710 2595TIP3 H124829 5.617 5.310 7.098 -0.7170 1.4517 1.2900 2595TIP3 H224830 5.467 5.309 7.080 -0.8198 -2.1024 1.5667 2596TIP3 OH224831 0.236 3.462 0.244 0.3133 -0.2962 0.0556 2596TIP3 H124832 0.305 3.526 0.262 1.3429 -1.2810 -0.3131 2596TIP3 H224833 0.175 3.471 0.318 1.0692 0.2662 0.6230 2597TIP3 OH224834 3.266 5.571 5.831 -0.1165 -0.5685 -0.0845 2597TIP3 H124835 3.345 5.608 5.791 -0.5190 -2.2564 -2.7071 2597TIP3 H224836 3.255 5.486 5.788 -3.9345 0.0451 -0.6295 2598TIP3 OH224837 2.417 2.585 0.677 0.0489 0.5848 0.0385 2598TIP3 H124838 2.452 2.497 0.662 -0.3019 0.6436 -1.2470 2598TIP3 H224839 2.322 2.575 0.668 -0.1669 0.7385 1.8616 2599TIP3 OH224840 1.140 4.550 6.055 0.1886 -0.2958 -0.0699 2599TIP3 H124841 1.217 4.535 6.000 -0.5626 1.2940 -1.6523 2599TIP3 H224842 1.068 4.565 5.993 -0.8054 1.0414 1.3267 2600TIP3 OH224843 1.123 4.094 7.420 0.0145 0.7303 -0.6144 2600TIP3 H124844 1.218 4.085 7.418 0.1490 1.9403 -2.1908 2600TIP3 H224845 1.094 4.034 7.489 1.8174 -0.5085 -0.8568 2601TIP3 OH224846 6.141 1.167 7.300 0.0164 -0.3363 -0.0973 2601TIP3 H124847 6.210 1.144 7.363 1.7504 -1.3177 -2.2544 2601TIP3 H224848 6.064 1.180 7.355 0.7486 -3.7665 2.1029 2602TIP3 OH224849 1.993 4.232 0.576 -0.0131 0.4456 -0.6229 2602TIP3 H124850 1.945 4.310 0.547 -1.0937 0.4957 1.1492 2602TIP3 H224851 2.076 4.265 0.608 0.3783 0.6120 -1.7780 2603TIP3 OH224852 0.343 3.755 6.512 0.2911 -0.2545 0.4273 2603TIP3 H124853 0.331 3.762 6.606 -0.6967 2.1417 0.2074 2603TIP3 H224854 0.343 3.661 6.494 -0.1364 -0.7457 2.7229 2604TIP3 OH224855 1.734 2.116 7.427 -0.1067 0.4852 0.7431 2604TIP3 H124856 1.801 2.168 7.382 -1.1850 1.4198 0.1578 2604TIP3 H224857 1.651 2.154 7.397 -0.9664 -1.9072 -0.1051 2605TIP3 OH224858 5.887 1.043 6.752 0.3273 -0.0326 0.5098 2605TIP3 H124859 5.902 1.012 6.842 0.5434 1.1289 0.8835 2605TIP3 H224860 5.874 1.137 6.761 0.7546 0.1577 -0.7263 2606TIP3 OH224861 0.962 5.124 1.013 0.3828 0.3990 0.1584 2606TIP3 H124862 1.034 5.139 0.952 -0.9140 1.1522 -1.2674 2606TIP3 H224863 0.897 5.075 0.962 -0.8027 1.1852 0.8587 2607TIP3 OH224864 5.115 3.407 6.421 0.1250 -0.0825 0.1726 2607TIP3 H124865 5.125 3.313 6.411 -2.9208 -0.4073 -0.8800 2607TIP3 H224866 5.034 3.417 6.471 0.9025 1.9895 1.1261 2608TIP3 OH224867 5.452 0.575 5.935 0.7768 0.1841 0.2785 2608TIP3 H124868 5.417 0.646 5.881 1.9721 0.9639 0.4633 2608TIP3 H224869 5.538 0.557 5.897 0.4429 -1.2664 0.1735 2609TIP3 OH224870 3.575 4.037 5.792 -0.2376 0.0622 -0.3066 2609TIP3 H124871 3.608 4.089 5.719 -0.9349 0.2433 -0.4914 2609TIP3 H224872 3.578 3.946 5.761 0.8563 -0.0180 -0.0289 2610TIP3 OH224873 1.956 1.735 1.092 -0.0810 -0.1140 0.4450 2610TIP3 H124874 1.897 1.669 1.126 0.1622 0.1604 1.4138 2610TIP3 H224875 1.903 1.814 1.083 0.6033 0.8305 3.5989 2611TIP3 OH224876 3.688 2.866 5.274 -0.4399 0.3033 -0.4768 2611TIP3 H124877 3.692 2.957 5.302 -1.0103 0.1056 0.2700 2611TIP3 H224878 3.765 2.825 5.312 -0.8755 0.1832 0.3036 2612TIP3 OH224879 2.563 2.677 5.418 -0.3123 0.0216 -0.1833 2612TIP3 H124880 2.508 2.749 5.391 -0.5852 -0.6195 -1.4104 2612TIP3 H224881 2.653 2.711 5.409 -0.4551 0.4284 -0.0861 2613TIP3 OH224882 4.944 4.945 6.988 0.0932 -0.5263 0.4826 2613TIP3 H124883 4.992 4.976 6.911 0.6899 0.0575 1.0800 2613TIP3 H224884 5.012 4.928 7.053 -0.3600 -1.5799 0.7000 2614TIP3 OH224885 6.214 3.814 0.237 -0.1124 0.0239 0.1728 2614TIP3 H124886 6.263 3.737 0.209 0.5356 0.6668 -0.4901 2614TIP3 H224887 6.123 3.785 0.239 0.1808 -0.9006 0.4433 2615TIP3 OH224888 0.127 5.577 1.059 -0.3474 -0.2348 -0.5357 2615TIP3 H124889 0.074 5.646 1.099 -0.2346 -2.2407 3.6478 2615TIP3 H224890 0.088 5.563 0.973 -3.0269 2.1277 0.1450 2616TIP3 OH224891 3.504 4.908 6.386 -0.4720 -0.2068 -0.1274 2616TIP3 H124892 3.449 4.986 6.377 -0.5172 -0.3005 -0.6842 2616TIP3 H224893 3.562 4.911 6.311 -1.0787 -1.1901 -0.6556 2617TIP3 OH224894 5.528 2.204 1.091 -0.4742 -0.3440 0.0327 2617TIP3 H124895 5.547 2.298 1.093 -0.1376 -0.4163 0.7713 2617TIP3 H224896 5.614 2.163 1.080 -0.3590 -0.6168 1.6901 2618TIP3 OH224897 5.415 6.040 7.298 0.6579 0.5850 0.4869 2618TIP3 H124898 5.498 6.013 7.258 1.2477 -0.2694 2.2056 2618TIP3 H224899 5.418 6.136 7.294 0.8267 0.5416 -1.1786 2619TIP3 OH224900 1.473 2.789 0.545 0.2875 0.2549 0.4226 2619TIP3 H124901 1.427 2.710 0.572 0.0146 1.0743 2.5312 2619TIP3 H224902 1.553 2.789 0.597 -0.9955 2.6967 2.6392 2620TIP3 OH224903 1.341 2.715 1.095 -0.1821 -0.7934 0.2767 2620TIP3 H124904 1.252 2.679 1.099 0.0816 -1.3342 1.4838 2620TIP3 H224905 1.382 2.689 1.177 0.7955 0.2621 0.1498 2621TIP3 OH224906 1.268 5.896 1.780 0.3515 -0.2913 -0.1335 2621TIP3 H124907 1.335 5.882 1.714 0.9843 0.2622 0.3820 2621TIP3 H224908 1.265 5.991 1.793 -0.0137 -0.3679 0.3807 2622TIP3 OH224909 2.359 3.302 5.369 -0.1419 0.7024 0.2329 2622TIP3 H124910 2.393 3.225 5.323 0.4340 1.3455 -0.4477 2622TIP3 H224911 2.430 3.366 5.364 -0.5580 1.2248 0.9251 2623TIP3 OH224912 6.262 6.176 6.088 -0.1461 0.4636 0.1547 2623TIP3 H124913 6.195 6.229 6.045 0.1925 0.0172 -0.9639 2623TIP3 H224914 6.218 6.140 6.166 -0.6478 1.6103 0.4267 2624TIP3 OH224915 3.112 5.673 6.271 -0.1327 -0.5978 -0.3088 2624TIP3 H124916 3.048 5.613 6.309 -1.0772 -0.3769 -1.4926 2624TIP3 H224917 3.099 5.755 6.319 -0.9867 -0.4595 -0.7463 2625TIP3 OH224918 3.588 1.904 1.550 0.4686 -0.6455 0.5049 2625TIP3 H124919 3.679 1.905 1.520 -0.3508 0.9377 -2.3408 2625TIP3 H224920 3.541 1.857 1.481 -1.1992 0.6817 0.6872 2626TIP3 OH224921 3.023 4.370 0.495 -0.2230 0.1024 -0.3272 2626TIP3 H124922 2.976 4.384 0.413 -1.5841 -1.7980 0.0671 2626TIP3 H224923 2.971 4.417 0.561 0.6857 1.3446 -0.4539 2627TIP3 OH224924 6.205 5.253 6.484 0.5636 -0.1088 0.2717 2627TIP3 H124925 6.253 5.180 6.522 1.4132 -0.5826 -1.6267 2627TIP3 H224926 6.238 5.330 6.531 0.5556 -0.7970 1.4342 2628TIP3 OH224927 6.487 5.537 5.369 0.0324 -0.1714 -0.6199 2628TIP3 H124928 6.431 5.608 5.399 0.0895 0.4367 -1.9008 2628TIP3 H224929 0.087 5.570 5.382 0.0617 -0.1441 -0.8788 2629TIP3 OH224930 6.413 1.391 7.250 -0.3104 0.3199 0.0228 2629TIP3 H124931 6.389 1.372 7.341 0.4465 -0.9810 -0.0080 2629TIP3 H224932 0.016 1.417 7.255 -0.1079 -0.2786 -0.4040 2630TIP3 OH224933 4.593 5.277 7.324 0.4648 0.5276 0.0974 2630TIP3 H124934 4.667 5.286 7.265 -0.4374 -0.0081 -1.1561 2630TIP3 H224935 4.518 5.307 7.274 -0.6174 -1.6415 0.2650 2631TIP3 OH224936 5.560 3.901 1.883 -0.1011 0.1302 0.3136 2631TIP3 H124937 5.489 3.954 1.846 -0.1459 -0.8052 -1.0358 2631TIP3 H224938 5.553 3.914 1.977 -1.4138 0.8726 0.1456 2632TIP3 OH224939 1.853 3.525 0.600 0.6304 -0.3421 0.2261 2632TIP3 H124940 1.921 3.588 0.624 1.1788 -0.5120 -0.8457 2632TIP3 H224941 1.871 3.503 0.509 -0.8337 -0.4202 -0.0806 2633TIP3 OH224942 3.956 2.398 6.810 0.0447 -0.0385 -0.4064 2633TIP3 H124943 4.051 2.387 6.802 0.4680 2.1474 0.7725 2633TIP3 H224944 3.946 2.477 6.863 -2.4487 -1.1962 0.9940 2634TIP3 OH224945 1.392 4.161 0.614 0.0062 -0.2051 -0.2661 2634TIP3 H124946 1.402 4.218 0.691 1.9653 -0.5123 -0.2423 2634TIP3 H224947 1.452 4.198 0.549 1.1365 -2.0610 -0.3443 2635TIP3 OH224948 5.671 1.189 7.135 -0.1301 0.4404 0.3404 2635TIP3 H124949 5.632 1.105 7.111 -1.0730 0.9041 0.1812 2635TIP3 H224950 5.684 1.234 7.052 3.0274 -0.5990 0.1251 2636TIP3 OH224951 6.377 3.722 7.190 -0.5451 -0.5498 0.2199 2636TIP3 H124952 6.458 3.693 7.232 0.6773 2.1066 -0.1493 2636TIP3 H224953 6.392 3.814 7.168 -3.3019 -0.2433 -0.7908 2637TIP3 OH224954 3.741 5.799 6.214 -0.2158 0.4659 -0.7113 2637TIP3 H124955 3.685 5.725 6.191 0.3772 0.2562 -1.5260 2637TIP3 H224956 3.737 5.804 6.309 -2.6261 1.2403 -0.7756 2638TIP3 OH224957 0.659 4.836 7.142 0.2065 0.1253 -0.2549 2638TIP3 H124958 0.712 4.770 7.187 0.1161 -0.1306 -0.5274 2638TIP3 H224959 0.715 4.914 7.141 0.5951 -0.1518 -0.5696 2639TIP3 OH224960 1.811 0.121 0.363 -0.6173 -0.1549 0.3188 2639TIP3 H124961 1.753 0.112 0.438 -1.1156 -0.9071 -0.1409 2639TIP3 H224962 1.806 0.037 0.318 1.9596 -0.7881 1.0527 2640TIP3 OH224963 6.175 2.357 1.675 -0.1984 -0.6151 -0.1856 2640TIP3 H124964 6.211 2.446 1.676 -0.1321 -0.6176 -1.4640 2640TIP3 H224965 6.203 2.320 1.592 -3.2561 -0.5748 -1.3613 2641TIP3 OH224966 4.815 1.133 1.177 -0.0108 0.1435 0.0909 2641TIP3 H124967 4.907 1.156 1.191 -0.1597 1.0154 -0.3025 2641TIP3 H224968 4.769 1.217 1.178 -0.7202 -0.2340 -0.3307 2642TIP3 OH224969 2.102 0.985 1.349 -0.4428 -0.0537 -0.1370 2642TIP3 H124970 2.045 1.038 1.293 0.6667 -2.0630 -3.4401 2642TIP3 H224971 2.190 1.021 1.335 -0.0929 -0.8511 -0.0636 2643TIP3 OH224972 5.320 1.429 0.261 1.0701 -0.1635 0.0039 2643TIP3 H124973 5.315 1.442 0.166 -0.8983 -1.3503 -0.1095 2643TIP3 H224974 5.323 1.517 0.297 -0.4528 0.3796 -1.0923 2644TIP3 OH224975 2.434 2.220 1.044 -0.8763 -0.3656 -0.1658 2644TIP3 H124976 2.518 2.246 1.007 -1.2316 -0.8159 -1.3467 2644TIP3 H224977 2.455 2.152 1.109 -0.3535 -0.7037 -0.6848 2645TIP3 OH224978 5.318 1.877 7.174 -0.5077 -0.5091 0.0096 2645TIP3 H124979 5.382 1.889 7.245 -0.2632 -2.0387 0.0785 2645TIP3 H224980 5.356 1.923 7.099 1.2301 -2.2439 -0.2497 2646TIP3 OH224981 3.878 4.142 6.897 -0.4458 0.3651 -0.5938 2646TIP3 H124982 3.852 4.050 6.906 -1.5787 0.7699 0.4513 2646TIP3 H224983 3.947 4.154 6.962 0.9042 -0.1339 -1.8600 2647TIP3 OH224984 3.945 4.268 6.525 -0.2588 -0.2386 0.2359 2647TIP3 H124985 3.989 4.215 6.592 -1.2363 -1.6404 -0.1916 2647TIP3 H224986 4.016 4.298 6.469 0.4568 0.0155 1.2403 2648TIP3 OH224987 4.949 3.054 0.684 0.5504 0.3072 0.3626 2648TIP3 H124988 5.007 2.979 0.672 -0.2588 -0.3134 0.1629 2648TIP3 H224989 4.901 3.060 0.601 1.3695 1.7388 -0.0422 2649TIP3 OH224990 4.677 4.170 1.657 0.3964 0.8137 0.0690 2649TIP3 H124991 4.622 4.136 1.728 -2.2032 0.6366 -1.8585 2649TIP3 H224992 4.627 4.242 1.620 1.7754 1.0606 -1.4342 2650TIP3 OH224993 3.556 4.440 5.651 -0.0344 0.2342 0.7041 2650TIP3 H124994 3.488 4.384 5.690 0.6698 -0.3639 1.0936 2650TIP3 H224995 3.607 4.380 5.597 1.1273 0.3561 1.6334 2651TIP3 OH224996 1.571 4.820 6.790 -0.0406 1.0303 -0.3132 2651TIP3 H124997 1.493 4.855 6.746 0.8596 0.1666 -2.7770 2651TIP3 H224998 1.542 4.736 6.826 0.2065 -0.5504 -3.4252 2652TIP3 OH224999 2.680 4.213 5.429 -0.0534 0.2045 0.4781 2652TIP3 H125000 2.623 4.137 5.448 -0.9090 0.9761 1.0913 2652TIP3 H225001 2.643 4.251 5.349 -0.8773 1.1268 1.2704 2653TIP3 OH225002 1.279 1.029 5.391 0.1975 0.0587 0.1046 2653TIP3 H125003 1.369 1.013 5.362 0.7352 1.3661 0.9238 2653TIP3 H225004 1.242 1.088 5.326 0.9898 1.9797 1.2908 2654TIP3 OH225005 3.866 3.956 7.244 -0.2676 -0.1934 0.1632 2654TIP3 H125006 3.856 3.908 7.326 -1.5962 1.0269 0.7628 2654TIP3 H225007 3.787 4.009 7.237 0.1334 0.2498 -1.5762 2655TIP3 OH225008 2.973 4.744 6.132 -0.1298 -0.3259 -0.0682 2655TIP3 H125009 2.924 4.805 6.077 1.0777 -0.0560 -0.8800 2655TIP3 H225010 3.034 4.701 6.072 -0.8532 -2.2668 0.4994 2656TIP3 OH225011 4.501 3.104 1.454 -0.2844 -0.1051 0.2178 2656TIP3 H125012 4.413 3.111 1.417 0.1146 -0.6628 -0.8877 2656TIP3 H225013 4.535 3.193 1.454 -0.1193 -0.1529 -1.2510 2657TIP3 OH225014 4.386 1.948 5.611 -0.0299 -0.0660 -0.6031 2657TIP3 H125015 4.383 2.024 5.552 0.4607 1.4057 1.1593 2657TIP3 H225016 4.298 1.942 5.646 0.7252 2.1391 2.0514 2658TIP3 OH225017 6.161 5.084 0.962 -0.5617 -0.7424 0.3670 2658TIP3 H125018 6.253 5.110 0.967 -0.7866 0.2736 -0.3443 2658TIP3 H225019 6.157 5.000 1.006 0.2242 0.4281 2.8456 2659TIP3 OH225020 1.400 3.734 1.420 -0.5993 0.6498 -0.0384 2659TIP3 H125021 1.323 3.724 1.476 -0.7374 -0.0652 -0.3329 2659TIP3 H225022 1.460 3.665 1.449 -1.5255 -1.1498 -2.0955 2660TIP3 OH225023 4.184 3.007 1.125 0.0651 -0.6912 0.0691 2660TIP3 H125024 4.245 2.933 1.130 -0.6852 -1.2704 0.8122 2660TIP3 H225025 4.176 3.024 1.031 1.0040 -0.9020 -0.0643 2661TIP3 OH225026 5.313 6.422 6.846 -0.0053 0.1285 -0.7498 2661TIP3 H125027 5.293 6.330 6.859 -0.3058 0.3394 0.4239 2661TIP3 H225028 5.250 6.468 6.902 0.8255 0.9989 -0.5093 2662TIP3 OH225029 0.371 5.353 7.255 0.4172 0.2814 0.3862 2662TIP3 H125030 0.438 5.415 7.283 -0.0583 -0.2757 3.0783 2662TIP3 H225031 0.407 5.267 7.276 -0.3384 -0.1385 0.0168 2663TIP3 OH225032 5.894 0.318 1.607 -0.1880 -0.3435 0.3992 2663TIP3 H125033 5.924 0.274 1.687 -2.1351 0.8958 1.9225 2663TIP3 H225034 5.970 0.365 1.576 0.4702 -0.3413 1.9189 2664TIP3 OH225035 4.037 5.606 6.665 0.1348 -0.1493 0.2816 2664TIP3 H125036 4.112 5.658 6.693 0.7353 0.1324 -1.7297 2664TIP3 H225037 3.967 5.629 6.727 1.3093 0.5741 1.3786 2665TIP3 OH225038 2.548 3.511 5.398 0.2914 -0.5087 -0.1495 2665TIP3 H125039 2.638 3.528 5.368 -0.4341 -0.3724 -2.3902 2665TIP3 H225040 2.515 3.596 5.425 0.6772 -0.4892 0.2805 2666TIP3 OH225041 4.497 0.180 6.178 -0.1031 0.4594 0.6496 2666TIP3 H125042 4.445 0.244 6.129 0.6933 0.1818 -0.6055 2666TIP3 H225043 4.437 0.147 6.244 -0.8063 1.8445 0.7545 2667TIP3 OH225044 1.059 4.399 6.657 0.0329 -0.3016 0.1110 2667TIP3 H125045 1.143 4.441 6.640 0.6357 -2.3649 -3.0264 2667TIP3 H225046 1.035 4.360 6.572 -3.6580 -0.5772 1.1240 2668TIP3 OH225047 4.386 5.391 6.103 0.0468 -0.0319 -0.5529 2668TIP3 H125048 4.425 5.307 6.082 -1.2748 -0.7498 -0.2924 2668TIP3 H225049 4.355 5.426 6.020 -0.3565 -0.3256 -0.5321 2669TIP3 OH225050 4.292 0.809 2.229 0.5069 -0.2578 0.5374 2669TIP3 H125051 4.387 0.800 2.216 0.4102 1.1594 -1.7985 2669TIP3 H225052 4.256 0.724 2.206 0.9904 0.2136 -2.2862 2670TIP3 OH225053 2.313 4.334 0.272 0.5973 0.3757 0.8798 2670TIP3 H125054 2.264 4.368 0.196 0.0547 1.4829 1.6838 2670TIP3 H225055 2.352 4.253 0.242 -2.4835 -1.0682 0.4081 2671TIP3 OH225056 6.173 1.762 7.316 -0.3585 0.3615 0.3394 2671TIP3 H125057 6.148 1.777 7.225 0.5421 1.0508 0.1936 2671TIP3 H225058 6.104 1.705 7.351 -0.8725 0.3406 -0.6812 2672TIP3 OH225059 6.007 4.059 7.521 -0.0449 0.1040 -0.1956 2672TIP3 H125060 5.935 4.120 7.506 0.0229 -0.1065 -1.4667 2672TIP3 H225061 5.966 3.984 0.039 -0.2846 0.6603 0.5692 2673TIP3 OH225062 3.013 4.255 1.280 -0.2439 -0.2319 -0.4577 2673TIP3 H125063 2.955 4.217 1.346 1.0244 0.3567 1.0752 2673TIP3 H225064 3.095 4.206 1.291 -0.4405 -1.1222 -2.6342 2674TIP3 OH225065 0.560 0.196 6.358 -0.1154 0.1286 0.1653 2674TIP3 H125066 0.562 0.104 6.386 3.2573 -0.0054 -0.0724 2674TIP3 H225067 0.511 0.195 6.276 -1.0642 -1.2696 0.7147 2675TIP3 OH225068 6.294 2.805 0.735 0.3396 -0.2572 0.5902 2675TIP3 H125069 6.339 2.724 0.759 -0.0621 0.3082 3.6512 2675TIP3 H225070 6.358 2.874 0.752 0.1466 0.2013 -0.4691 2676TIP3 OH225071 0.189 6.436 7.467 0.1469 0.2479 0.1479 2676TIP3 H125072 0.272 6.397 7.492 -0.4141 -1.1822 -0.1023 2676TIP3 H225073 0.180 6.414 7.374 -0.6183 0.1393 0.2403 2677TIP3 OH225074 5.462 0.467 0.641 -0.1058 -0.1447 -0.2151 2677TIP3 H125075 5.461 0.563 0.642 -0.5035 -0.1482 -0.2319 2677TIP3 H225076 5.370 0.442 0.632 0.0165 -0.5265 -0.4220 2678TIP3 OH225077 5.268 4.202 6.520 0.1690 0.5976 -0.9803 2678TIP3 H125078 5.300 4.259 6.451 0.5295 2.6424 0.7665 2678TIP3 H225079 5.339 4.199 6.584 -0.2543 -1.0104 -0.5511 2679TIP3 OH225080 4.575 4.231 0.356 0.6966 -0.0280 1.3757 2679TIP3 H125081 4.536 4.171 0.292 -0.7333 0.1335 2.0621 2679TIP3 H225082 4.662 4.194 0.373 0.0348 -1.6659 1.4273 2680TIP3 OH225083 4.679 5.554 0.631 0.3430 0.3219 0.0732 2680TIP3 H125084 4.673 5.459 0.625 0.9458 0.3831 -2.3711 2680TIP3 H225085 4.768 5.575 0.606 0.0079 1.5818 -0.1460 2681TIP3 OH225086 0.696 1.817 7.408 0.3793 -0.1529 -0.4491 2681TIP3 H125087 0.744 1.781 7.333 -0.1936 0.0396 -0.9170 2681TIP3 H225088 0.752 1.888 7.440 0.0521 0.5853 -1.4794 2682TIP3 OH225089 3.984 0.908 0.102 -0.2981 0.4079 -0.0728 2682TIP3 H125090 4.014 0.827 0.061 -1.4738 0.1872 -0.5601 2682TIP3 H225091 3.959 0.965 0.029 1.8263 1.7914 0.2033 2683TIP3 OH225092 4.311 4.647 7.220 -0.6084 -0.1965 -0.0231 2683TIP3 H125093 4.337 4.730 7.181 -1.8337 1.2369 2.0391 2683TIP3 H225094 4.293 4.667 7.311 0.1206 -2.9861 0.8418 2684TIP3 OH225095 6.190 1.125 6.751 0.3652 0.2072 -0.1136 2684TIP3 H125096 6.238 1.079 6.820 -0.3370 -0.8026 -0.2740 2684TIP3 H225097 6.127 1.179 6.798 -1.6930 -2.1919 0.0952 2685TIP3 OH225098 2.452 5.295 0.693 0.3078 0.2266 -0.0724 2685TIP3 H125099 2.488 5.272 0.778 -0.3189 -0.0151 0.1331 2685TIP3 H225100 2.416 5.383 0.705 -2.1712 -0.7984 0.7022 2686TIP3 OH225101 4.228 5.939 1.393 -0.0189 -0.1695 -0.3651 2686TIP3 H125102 4.298 5.897 1.443 -2.4094 -1.5951 1.9867 2686TIP3 H225103 4.213 5.880 1.319 -0.2142 -1.0062 0.3381 2687TIP3 OH225104 1.496 0.094 6.141 0.0152 0.0061 0.6695 2687TIP3 H125105 1.407 0.090 6.105 0.3599 0.1091 -0.2227 2687TIP3 H225106 1.514 0.188 6.146 0.1466 -0.0196 0.6625 2688TIP3 OH225107 4.317 3.874 6.206 -0.0390 -0.2151 0.2631 2688TIP3 H125108 4.396 3.897 6.157 -0.1146 -1.1501 -0.3261 2688TIP3 H225109 4.293 3.954 6.253 -0.5103 1.0324 -1.9622 2689TIP3 OH225110 4.013 4.795 5.766 -0.1362 -0.0679 -0.2462 2689TIP3 H125111 3.928 4.838 5.756 0.5681 0.7803 -3.3329 2689TIP3 H225112 3.992 4.701 5.768 -1.1367 0.1012 -1.5902 2690TIP3 OH225113 0.714 2.546 0.184 0.2090 0.3031 0.5534 2690TIP3 H125114 0.796 2.585 0.153 -0.4485 0.5766 -0.9185 2690TIP3 H225115 0.739 2.458 0.214 1.1168 0.5802 0.6485 2691TIP3 OH225116 1.198 1.255 5.986 0.1889 -0.1841 -0.3958 2691TIP3 H125117 1.265 1.214 5.932 -0.3720 -2.1561 0.3194 2691TIP3 H225118 1.195 1.346 5.956 2.6702 -0.2121 -0.9122 2692TIP3 OH225119 4.671 1.628 0.486 -0.1205 0.6967 -0.1562 2692TIP3 H125120 4.706 1.717 0.490 0.0414 0.6092 0.3816 2692TIP3 H225121 4.690 1.591 0.571 3.4542 -1.2588 -1.5795 2693TIP3 OH225122 1.959 4.185 0.993 -0.4848 0.2521 0.5017 2693TIP3 H125123 1.923 4.268 0.961 -2.5894 -0.1931 1.5722 2693TIP3 H225124 2.054 4.200 0.994 -0.7737 2.5481 0.3716 2694TIP3 OH225125 1.184 4.475 6.923 0.2780 0.8335 -0.4259 2694TIP3 H125126 1.135 4.547 6.884 -0.3017 1.4978 1.4255 2694TIP3 H225127 1.154 4.397 6.876 -2.9368 1.1517 0.8724 2695TIP3 OH225128 3.690 4.381 5.367 0.0412 0.1650 -0.3834 2695TIP3 H125129 3.632 4.452 5.341 -1.0438 -0.4695 0.2298 2695TIP3 H225130 3.674 4.312 5.302 1.2848 0.5592 -1.1339 2696TIP3 OH225131 3.616 5.398 0.113 -0.0345 -0.2972 -0.2785 2696TIP3 H125132 3.567 5.332 0.064 -0.5032 -1.4730 1.6580 2696TIP3 H225133 3.708 5.371 0.104 0.0045 0.1545 -1.3900 2697TIP3 OH225134 0.648 3.743 5.839 -0.3277 0.3467 0.0582 2697TIP3 H125135 0.690 3.805 5.779 0.5334 -0.2062 0.0770 2697TIP3 H225136 0.565 3.723 5.797 0.4899 -0.4494 -1.2531 2698TIP3 OH225137 4.163 1.730 6.770 0.3463 0.0862 0.7212 2698TIP3 H125138 4.107 1.778 6.831 0.6589 0.3259 0.8264 2698TIP3 H225139 4.232 1.793 6.747 0.2411 -0.0096 0.1364 2699TIP3 OH225140 2.266 1.151 1.120 -0.0110 -0.1754 0.1760 2699TIP3 H125141 2.301 1.159 1.031 0.0420 -1.2275 0.0971 2699TIP3 H225142 2.339 1.176 1.177 -0.2168 1.0710 -0.0724 2700TIP3 OH225143 2.048 2.398 5.829 -0.4590 -0.1626 0.0072 2700TIP3 H125144 2.010 2.376 5.744 -1.3434 -0.8673 0.5640 2700TIP3 H225145 2.093 2.318 5.856 -0.5315 -0.0750 0.3874 2701TIP3 OH225146 3.457 1.781 1.326 0.0838 -0.2607 -0.4218 2701TIP3 H125147 3.432 1.689 1.330 -0.8340 0.0135 1.6727 2701TIP3 H225148 3.375 1.828 1.338 0.8684 0.7438 1.5892 2702TIP3 OH225149 1.932 4.415 0.876 0.1036 0.1403 -0.7465 2702TIP3 H125150 1.912 4.465 0.797 -1.1408 -0.6492 -0.9684 2702TIP3 H225151 2.007 4.460 0.915 0.7324 0.5565 -2.3572 2703TIP3 OH225152 4.828 1.937 0.106 0.0572 -0.1638 0.2640 2703TIP3 H125153 4.745 1.911 0.148 -0.7522 3.1705 1.0163 2703TIP3 H225154 4.866 1.854 0.076 -1.1086 -2.4195 4.2492 2704TIP3 OH225155 0.759 0.852 0.588 0.0508 0.3001 -0.7091 2704TIP3 H125156 0.853 0.862 0.599 -0.2281 1.7213 0.6868 2704TIP3 H225157 0.731 0.795 0.660 -0.5134 2.2363 0.6863 2705TIP3 OH225158 3.301 5.288 7.007 -0.7050 0.3820 -0.1796 2705TIP3 H125159 3.309 5.347 6.932 -1.1837 -0.7582 -1.1592 2705TIP3 H225160 3.214 5.249 6.998 -0.8408 0.3444 1.0804 2706TIP3 OH225161 5.680 6.018 0.541 0.1582 0.0182 0.4905 2706TIP3 H125162 5.589 6.019 0.510 0.3835 0.2601 -0.1932 2706TIP3 H225163 5.714 6.104 0.517 0.9398 -0.5260 -0.4273 2707TIP3 OH225164 2.001 0.606 6.592 -0.1055 -0.1057 -0.3887 2707TIP3 H125165 1.924 0.655 6.562 -0.0521 0.9930 1.1454 2707TIP3 H225166 2.075 0.665 6.576 0.3076 -0.7868 -1.0111 2708TIP3 OH225167 0.716 0.595 6.199 0.4897 -0.2692 -0.1662 2708TIP3 H125168 0.774 0.567 6.270 1.9359 0.3018 -1.0760 2708TIP3 H225169 0.775 0.631 6.133 -0.9314 0.4803 -1.0735 2709TIP3 OH225170 3.082 0.810 0.601 -0.2643 -0.0244 0.3584 2709TIP3 H125171 3.031 0.843 0.675 -0.4010 -0.0150 0.2603 2709TIP3 H225172 3.097 0.887 0.547 0.9739 0.2401 1.0352 2710TIP3 OH225173 1.135 3.412 0.288 -0.5705 0.4159 -0.3951 2710TIP3 H125174 1.078 3.335 0.282 -2.3223 1.5711 0.6495 2710TIP3 H225175 1.095 3.476 0.228 1.2478 0.3461 -1.7718 2711TIP3 OH225176 5.882 6.249 7.031 -0.3503 0.2796 -0.1054 2711TIP3 H125177 5.910 6.158 7.026 0.3568 0.2065 2.9703 2711TIP3 H225178 5.964 6.298 7.041 -0.7989 1.1258 -0.5065 2712TIP3 OH225179 1.575 3.214 0.725 0.2656 0.6095 -0.0449 2712TIP3 H125180 1.502 3.183 0.671 -1.0814 0.9352 1.5150 2712TIP3 H225181 1.605 3.136 0.772 1.5517 0.2894 -1.3191 2713TIP3 OH225182 2.955 4.540 7.400 0.1358 -0.4599 -0.3781 2713TIP3 H125183 2.932 4.449 7.422 -1.0872 0.1747 1.2056 2713TIP3 H225184 2.871 4.581 7.379 0.6439 0.3698 -0.8209 2714TIP3 OH225185 6.106 3.389 0.390 0.0754 0.2358 -0.9550 2714TIP3 H125186 6.073 3.453 0.328 -0.2657 -0.2501 -1.2855 2714TIP3 H225187 6.132 3.440 0.467 0.1945 0.8040 -1.3726 2715TIP3 OH225188 3.910 5.244 6.708 0.0023 -0.0387 0.1397 2715TIP3 H125189 3.839 5.265 6.648 0.6629 -0.0449 -0.6580 2715TIP3 H225190 3.891 5.155 6.737 -0.5725 0.1352 0.3214 2716TIP3 OH225191 2.423 2.147 0.105 -0.0936 -0.1022 -0.5943 2716TIP3 H125192 2.512 2.172 0.080 -0.7446 1.2511 -1.6988 2716TIP3 H225193 2.391 2.220 0.158 -1.2349 0.4231 -1.9377 2717TIP3 OH225194 5.662 2.009 1.551 0.0178 -0.2025 0.9418 2717TIP3 H125195 5.692 2.022 1.640 -0.6944 0.1110 1.1420 2717TIP3 H225196 5.667 1.914 1.538 -0.8606 -0.3658 1.6835 2718TIP3 OH225197 2.147 4.816 0.569 0.0040 -0.2060 0.2179 2718TIP3 H125198 2.165 4.759 0.494 0.0504 0.7990 -0.5556 2718TIP3 H225199 2.225 4.809 0.624 -1.1179 -3.1311 1.6618 2719TIP3 OH225200 4.500 4.719 1.740 -0.0180 -0.0182 -0.4660 2719TIP3 H125201 4.414 4.735 1.779 0.2696 -1.0778 0.7006 2719TIP3 H225202 4.558 4.780 1.786 0.0128 0.0245 -0.5629 2720TIP3 OH225203 0.335 0.404 6.368 0.0598 -0.0957 -0.2042 2720TIP3 H125204 0.373 0.485 6.403 0.4071 -0.3790 0.0810 2720TIP3 H225205 0.378 0.393 6.283 -2.1442 1.6094 -1.6722 2721TIP3 OH225206 4.610 6.065 5.466 0.1709 0.5285 0.4913 2721TIP3 H125207 4.517 6.074 5.485 -0.0165 1.0622 -0.5848 2721TIP3 H225208 4.615 5.994 5.402 0.6556 -0.4278 1.5625 2722TIP3 OH225209 5.956 4.650 2.367 0.0090 0.0433 0.2439 2722TIP3 H125210 5.981 4.697 2.446 -0.3857 1.0310 -0.2019 2722TIP3 H225211 6.034 4.602 2.341 1.4111 2.7746 -0.9320 2723TIP3 OH225212 6.238 2.216 1.414 -0.0158 -0.1569 -0.0683 2723TIP3 H125213 6.302 2.144 1.412 -0.1370 -0.2521 -1.7832 2723TIP3 H225214 6.165 2.184 1.360 -0.1645 1.1713 -0.6795 2724TIP3 OH225215 5.162 0.506 5.632 -0.1135 -0.1472 -0.7667 2724TIP3 H125216 5.155 0.601 5.640 -0.0139 -0.1800 -0.3068 2724TIP3 H225217 5.159 0.474 5.722 3.0417 -0.3617 -0.6468 2725TIP3 OH225218 1.816 4.909 5.008 -0.0139 -0.2305 -0.4096 2725TIP3 H125219 1.890 4.849 5.017 -0.4863 -0.7568 0.0594 2725TIP3 H225220 1.776 4.910 5.095 -0.4695 0.1738 -0.6206 2726TIP3 OH225221 3.905 4.977 6.758 0.0845 -0.0521 0.7036 2726TIP3 H125222 3.974 4.956 6.695 -0.2632 -0.3443 0.4146 2726TIP3 H225223 3.824 4.955 6.713 -0.3369 2.1800 0.2846 2727TIP3 OH225224 3.432 1.051 5.474 -0.5408 0.6507 0.1008 2727TIP3 H125225 3.426 1.108 5.397 1.6083 -0.5764 -1.0834 2727TIP3 H225226 3.363 0.985 5.460 1.4922 -1.1732 -2.3222 2728TIP3 OH225227 4.818 1.731 1.007 0.0463 -0.1443 0.5478 2728TIP3 H125228 4.789 1.715 1.097 -1.9773 0.0790 0.0028 2728TIP3 H225229 4.912 1.717 1.009 0.1007 0.1467 2.7630 2729TIP3 OH225230 0.567 2.878 6.803 0.2560 -0.0312 -0.1315 2729TIP3 H125231 0.639 2.827 6.766 0.0975 0.1467 -0.6839 2729TIP3 H225232 0.523 2.917 6.728 -0.6550 -0.4466 0.1690 2730TIP3 OH225233 5.290 2.405 0.303 -0.3750 0.2917 0.4127 2730TIP3 H125234 5.299 2.396 0.208 0.0325 -0.3363 0.5037 2730TIP3 H225235 5.332 2.488 0.324 0.9906 -0.3225 0.2278 2731TIP3 OH225236 2.129 1.493 1.030 -0.5942 0.0983 0.3350 2731TIP3 H125237 2.080 1.410 1.033 -0.1312 -0.1638 2.9588 2731TIP3 H225238 2.062 1.559 1.014 -1.3608 -0.5580 0.7317 2732TIP3 OH225239 3.373 3.311 6.287 0.3810 0.2127 0.5550 2732TIP3 H125240 3.420 3.391 6.310 2.2780 -1.3682 2.6127 2732TIP3 H225241 3.402 3.290 6.198 2.8817 -0.1521 1.3886 2733TIP3 OH225242 5.136 2.025 0.081 -0.3780 0.0297 -0.4742 2733TIP3 H125243 5.103 2.050 7.520 0.8827 0.0493 -0.9654 2733TIP3 H225244 5.133 1.929 0.080 -0.7340 0.0389 -0.3871 2734TIP3 OH225245 5.167 1.938 1.754 0.0809 0.4078 0.5007 2734TIP3 H125246 5.075 1.963 1.763 -0.6626 -1.1311 -1.8866 2734TIP3 H225247 5.165 1.846 1.731 2.2091 0.4442 -0.0749 2735TIP3 OH225248 5.689 4.101 5.822 -0.1496 -0.3032 -0.5220 2735TIP3 H125249 5.694 4.192 5.852 -1.0613 -0.6736 0.8494 2735TIP3 H225250 5.601 4.092 5.788 -0.6769 -1.1043 0.9584 2736TIP3 OH225251 5.486 5.972 6.499 -0.1082 0.5311 0.5692 2736TIP3 H125252 5.523 5.890 6.530 -0.5604 0.7767 1.8358 2736TIP3 H225253 5.442 5.950 6.417 0.9471 -0.1921 0.1745 2737TIP3 OH225254 2.004 3.804 0.653 0.0616 -0.3015 -0.1448 2737TIP3 H125255 2.056 3.871 0.610 -0.6067 1.3987 1.5597 2737TIP3 H225256 2.010 3.825 0.746 -3.0698 -0.3906 0.1874 2738TIP3 OH225257 2.413 4.832 0.646 0.0191 0.1191 0.2260 2738TIP3 H125258 2.413 4.883 0.565 0.6366 -0.5375 -0.1972 2738TIP3 H225259 2.485 4.867 0.697 -0.5345 0.7111 0.6159 2739TIP3 OH225260 5.371 5.120 2.158 -0.0898 -0.5047 -0.2804 2739TIP3 H125261 5.277 5.137 2.161 0.4554 3.3920 2.2168 2739TIP3 H225262 5.404 5.175 2.088 0.4950 -0.4303 0.0420 2740TIP3 OH225263 1.168 0.147 6.113 -0.2098 0.5030 -0.1118 2740TIP3 H125264 1.123 0.142 6.029 -2.3208 -0.3210 0.9980 2740TIP3 H225265 1.100 0.128 6.178 1.4864 0.4853 1.7507 2741TIP3 OH225266 0.800 0.248 5.658 0.0856 -0.2408 -0.6617 2741TIP3 H125267 0.862 0.261 5.729 0.0807 3.0801 -1.1296 2741TIP3 H225268 0.777 0.155 5.664 5.0047 -1.7482 -0.4821 2742TIP3 OH225269 1.213 2.400 6.763 0.6719 0.2408 -0.3682 2742TIP3 H125270 1.225 2.476 6.819 0.3857 -0.0766 0.1322 2742TIP3 H225271 1.141 2.424 6.705 -1.3840 -0.6580 1.6547 2743TIP3 OH225272 1.327 5.754 0.714 -0.2554 0.0575 -0.0161 2743TIP3 H125273 1.258 5.715 0.768 0.9878 -0.5611 1.1920 2743TIP3 H225274 1.361 5.827 0.767 1.5988 -1.1208 0.5288 2744TIP3 OH225275 0.917 4.600 0.653 0.0175 0.1403 -0.9349 2744TIP3 H125276 0.951 4.545 0.583 0.1775 -0.8537 -0.0963 2744TIP3 H225277 0.875 4.539 0.714 -0.9817 1.0821 -0.6497 2745TIP3 OH225278 5.464 1.239 5.486 -0.0968 -0.2903 0.5998 2745TIP3 H125279 5.539 1.289 5.452 -1.5455 -0.0772 -2.6064 2745TIP3 H225280 5.409 1.306 5.528 0.6471 -0.1722 1.4206 2746TIP3 OH225281 1.119 0.848 5.730 -0.3389 0.1112 0.1908 2746TIP3 H125282 1.100 0.841 5.636 -0.6626 -0.0976 0.2667 2746TIP3 H225283 1.032 0.851 5.771 -0.2580 2.6259 0.3358 2747TIP3 OH225284 0.009 1.698 1.578 0.0345 -0.2388 0.1894 2747TIP3 H125285 0.026 1.777 1.628 -0.8920 1.4953 -2.0614 2747TIP3 H225286 0.059 1.630 1.623 2.0049 1.8810 1.4303 2748TIP3 OH225287 2.734 2.421 1.242 -0.2898 0.2060 -0.2958 2748TIP3 H125288 2.732 2.399 1.335 -0.3946 1.5588 0.0408 2748TIP3 H225289 2.642 2.425 1.216 -0.3137 1.1879 -0.1022 2749TIP3 OH225290 5.518 6.198 6.773 -0.1030 0.8428 -0.1402 2749TIP3 H125291 5.448 6.178 6.711 0.1196 0.3641 -0.2495 2749TIP3 H225292 5.594 6.151 6.738 -0.0634 0.2593 0.6886 2750TIP3 OH225293 0.568 6.238 1.561 0.2213 -0.0856 0.2488 2750TIP3 H125294 0.585 6.261 1.652 -1.0619 3.0232 -0.1714 2750TIP3 H225295 0.655 6.227 1.522 0.7815 -1.4477 1.7538 2751TIP3 OH225296 1.969 1.865 6.779 0.3254 -0.0414 0.3048 2751TIP3 H125297 1.946 1.922 6.852 0.6992 0.3116 0.1547 2751TIP3 H225298 1.897 1.876 6.716 -0.1465 -0.5812 0.7483 2752TIP3 OH225299 1.304 6.356 0.563 -0.5155 -0.5149 0.4688 2752TIP3 H125300 1.363 6.362 0.489 -1.0048 1.6445 0.1792 2752TIP3 H225301 1.340 6.417 0.628 -1.1010 -0.9790 1.2516 2753TIP3 OH225302 3.323 2.404 7.113 0.3490 -0.0946 -0.0513 2753TIP3 H125303 3.263 2.385 7.186 0.7133 -1.5466 -0.0996 2753TIP3 H225304 3.265 2.427 7.040 -0.3078 -2.8236 -0.4990 2754TIP3 OH225305 5.603 6.165 0.319 -0.4285 0.0349 0.7923 2754TIP3 H125306 5.606 6.228 0.247 -0.0422 0.9982 1.6316 2754TIP3 H225307 5.620 6.080 0.277 -0.2578 0.5712 -0.2572 2755TIP3 OH225308 1.568 3.129 0.156 -0.5197 0.2052 0.2679 2755TIP3 H125309 1.516 3.107 0.233 1.4377 -1.6225 1.1782 2755TIP3 H225310 1.652 3.085 0.171 0.6440 1.5130 -1.9655 2756TIP3 OH225311 5.396 4.363 6.359 -0.2804 -0.6633 0.2508 2756TIP3 H125312 5.482 4.401 6.380 -1.0559 1.8922 -0.8264 2756TIP3 H225313 5.400 4.343 6.266 0.0346 -3.2683 0.7413 2757TIP3 OH225314 4.471 2.181 6.734 0.5326 0.5088 -0.2471 2757TIP3 H125315 4.464 2.092 6.769 1.3056 1.3143 2.1298 2757TIP3 H225316 4.492 2.235 6.810 0.0559 2.7495 -1.6315 2758TIP3 OH225317 0.048 4.667 0.886 -0.4085 -0.0555 0.7499 2758TIP3 H125318 0.048 4.742 0.945 0.1369 -0.0004 0.6864 2758TIP3 H225319 6.450 4.667 0.847 0.1729 1.7413 -0.7342 2759TIP3 OH225320 3.689 3.582 7.213 0.3270 -0.2822 -0.3888 2759TIP3 H125321 3.777 3.554 7.239 -0.1370 -0.3771 1.2242 2759TIP3 H225322 3.688 3.576 7.118 2.7138 1.6180 -0.6286 2760TIP3 OH225323 3.150 2.947 0.667 0.0920 -0.1799 -0.0615 2760TIP3 H125324 3.241 2.925 0.687 0.2972 1.9443 1.7960 2760TIP3 H225325 3.099 2.877 0.707 0.8762 -0.4039 0.5887 2761TIP3 OH225326 0.797 6.121 6.467 -0.3379 -0.1084 -0.2439 2761TIP3 H125327 0.745 6.154 6.393 -1.0251 0.4975 0.4829 2761TIP3 H225328 0.808 6.197 6.523 1.5414 -0.1831 -0.4625 2762TIP3 OH225329 0.674 4.070 0.066 -0.6369 0.6678 -0.3713 2762TIP3 H125330 0.611 4.085 7.520 -1.0571 1.2637 0.1133 2762TIP3 H225331 0.712 3.985 0.046 -1.7864 0.1685 -0.5394 2763TIP3 OH225332 3.845 1.882 1.384 0.3829 -0.2326 -0.4505 2763TIP3 H125333 3.900 1.959 1.367 0.8948 -0.5849 -0.3834 2763TIP3 H225334 3.830 1.844 1.298 -1.5662 1.0742 -0.7648 2764TIP3 OH225335 4.868 1.093 7.009 -0.2047 -0.4533 -0.2443 2764TIP3 H125336 4.951 1.139 7.026 -1.3207 0.5406 3.8157 2764TIP3 H225337 4.894 1.007 6.978 2.2946 0.2688 -0.3835 2765TIP3 OH225338 5.999 2.331 0.307 0.1943 0.2086 0.0286 2765TIP3 H125339 6.080 2.363 0.268 -0.2115 1.2696 0.0219 2765TIP3 H225340 6.014 2.237 0.319 1.4254 0.3867 0.0461 2766TIP3 OH225341 2.538 4.250 1.167 0.3321 0.0739 0.6119 2766TIP3 H125342 2.546 4.167 1.121 -0.5658 -0.1786 0.9049 2766TIP3 H225343 2.527 4.226 1.259 -3.2910 0.3376 0.3701 2767TIP3 OH225344 0.011 0.317 1.536 0.5616 0.5222 0.4211 2767TIP3 H125345 6.442 0.340 1.609 -0.6964 -2.0867 0.3778 2767TIP3 H225346 6.445 0.326 1.458 1.1096 0.8072 0.0607 2768TIP3 OH225347 5.725 0.464 0.139 0.0476 0.1146 -0.2077 2768TIP3 H125348 5.782 0.422 0.202 0.5657 -0.2678 -0.9142 2768TIP3 H225349 5.684 0.536 0.187 1.0215 0.3111 0.3460 2769TIP3 OH225350 6.253 0.098 1.532 0.6384 -0.5034 0.1903 2769TIP3 H125351 6.335 0.114 1.485 0.8192 0.3590 0.7756 2769TIP3 H225352 6.280 0.056 1.614 0.3293 -1.9430 -0.4091 2770TIP3 OH225353 2.840 1.266 1.853 -0.3651 -0.2439 0.6620 2770TIP3 H125354 2.935 1.252 1.862 -0.4472 -0.7806 0.7477 2770TIP3 H225355 2.832 1.354 1.816 0.1881 -0.4345 0.0705 2771TIP3 OH225356 2.266 6.121 1.103 -0.2547 0.3696 -0.0731 2771TIP3 H125357 2.304 6.087 1.022 -1.3566 0.1574 -0.5180 2771TIP3 H225358 2.230 6.206 1.078 -2.1692 -0.4407 -0.2858 2772TIP3 OH225359 5.507 0.158 6.122 -0.5138 0.3227 -0.4755 2772TIP3 H125360 5.452 0.160 6.044 -0.4141 -0.2595 -0.5680 2772TIP3 H225361 5.523 0.250 6.144 0.9980 0.5118 -2.2043 2773TIP3 OH225362 1.521 0.279 6.851 -0.4847 0.1113 -0.5507 2773TIP3 H125363 1.433 0.249 6.827 0.1334 -1.2148 -1.2808 2773TIP3 H225364 1.528 0.366 6.812 -2.2156 1.2197 1.3427 2774TIP3 OH225365 4.901 3.154 6.558 0.7766 -0.2208 -0.0981 2774TIP3 H125366 4.906 3.234 6.610 -2.4362 -0.4798 0.8072 2774TIP3 H225367 4.929 3.085 6.618 1.8942 -0.0042 -0.3459 2775TIP3 OH225368 4.223 2.770 0.447 0.4579 -0.5088 -0.5739 2775TIP3 H125369 4.220 2.686 0.492 -1.0146 -0.6860 -0.9553 2775TIP3 H225370 4.262 2.750 0.362 1.5432 -0.4997 -0.1007 2776TIP3 OH225371 4.537 5.916 0.212 -0.1368 0.3097 -0.2068 2776TIP3 H125372 4.568 5.881 0.295 3.2713 -0.2705 -1.5828 2776TIP3 H225373 4.480 5.848 0.176 -1.8333 0.6590 1.6221 2777TIP3 OH225374 2.982 4.921 1.059 -0.3375 -0.0800 0.7652 2777TIP3 H125375 2.925 4.961 0.993 1.3894 -2.2724 -2.3389 2777TIP3 H225376 3.071 4.944 1.031 0.4987 0.5745 3.5927 2778TIP3 OH225377 5.977 3.673 0.321 0.0191 -0.2260 -0.2930 2778TIP3 H125378 5.936 3.643 0.402 2.4527 -0.7017 0.8537 2778TIP3 H225379 5.953 3.607 0.256 -0.3273 -0.9226 0.5281 2779TIP3 OH225380 0.950 3.818 1.991 -0.1117 -0.0965 0.1334 2779TIP3 H125381 0.902 3.779 1.918 0.0611 -1.2123 0.5815 2779TIP3 H225382 1.025 3.861 1.951 0.2888 -1.1740 -0.3239 2780TIP3 OH225383 3.735 0.746 6.441 -0.0530 0.4319 -0.1206 2780TIP3 H125384 3.824 0.778 6.424 -0.0648 0.5619 0.0562 2780TIP3 H225385 3.748 0.659 6.478 -0.0396 0.0117 -1.0940 2781TIP3 OH225386 1.129 1.069 6.279 0.2630 0.4740 0.3590 2781TIP3 H125387 1.110 1.119 6.200 -1.1919 1.7187 1.4359 2781TIP3 H225388 1.090 0.983 6.263 1.6959 0.0227 -1.0117 2782TIP3 OH225389 6.233 3.565 0.558 -0.0301 0.1991 0.1050 2782TIP3 H125390 6.244 3.520 0.641 -1.0029 0.1379 0.2143 2782TIP3 H225391 6.265 3.654 0.574 1.0161 -0.1700 0.1532 2783TIP3 OH225392 3.425 2.513 1.968 0.1317 0.4065 -0.8511 2783TIP3 H125393 3.511 2.544 1.996 -0.2168 -0.9234 2.1343 2783TIP3 H225394 3.363 2.572 2.012 -0.5370 1.1219 -2.6733 2784TIP3 OH225395 2.086 2.824 6.740 0.0738 0.1875 -0.3559 2784TIP3 H125396 2.149 2.882 6.698 0.4052 0.0269 -0.0866 2784TIP3 H225397 2.001 2.862 6.719 0.1328 -0.6545 -2.3502 2785TIP3 OH225398 4.308 4.437 0.976 -0.0108 -0.3663 0.1615 2785TIP3 H125399 4.350 4.453 1.061 0.4568 0.8634 -0.2752 2785TIP3 H225400 4.223 4.399 0.999 0.2340 -0.3473 1.1712 2786TIP3 OH225401 4.593 4.567 7.473 0.0474 -0.6044 0.2808 2786TIP3 H125402 4.651 4.563 0.024 0.2464 -1.9303 0.0936 2786TIP3 H225403 4.525 4.630 7.497 0.0553 -1.0661 1.5933 2787TIP3 OH225404 6.473 0.884 1.428 -0.0703 -0.8919 0.2099 2787TIP3 H125405 0.034 0.845 1.500 -1.0921 -1.7826 0.4599 2787TIP3 H225406 6.388 0.906 1.466 0.2439 1.0303 -0.0930 2788TIP3 OH225407 0.714 1.158 0.888 -0.2084 -0.0017 -0.3061 2788TIP3 H125408 0.681 1.244 0.913 -0.2954 -0.4764 1.3657 2788TIP3 H225409 0.703 1.105 0.967 1.3796 -1.0982 -0.7835 2789TIP3 OH225410 1.505 4.554 0.982 0.3774 -0.5120 -0.3157 2789TIP3 H125411 1.587 4.543 1.030 0.1463 -0.4474 0.0990 2789TIP3 H225412 1.438 4.560 1.051 0.0778 -0.1371 -0.6411 2790TIP3 OH225413 6.080 0.415 0.396 -0.1463 0.0307 0.1474 2790TIP3 H125414 6.142 0.348 0.366 0.4643 0.0672 1.2632 2790TIP3 H225415 6.114 0.442 0.481 -1.3401 0.5358 0.4808 2791TIP3 OH225416 6.397 0.675 0.737 0.2482 0.2721 -0.0516 2791TIP3 H125417 6.317 0.675 0.789 0.3053 0.0342 0.0409 2791TIP3 H225418 6.463 0.638 0.796 0.0889 -1.0082 -0.6306 2792TIP3 OH225419 1.497 5.042 0.396 -0.1096 -0.5433 -0.1738 2792TIP3 H125420 1.518 5.008 0.309 0.8145 -0.1842 -0.1031 2792TIP3 H225421 1.501 5.137 0.386 -1.0150 -0.4711 0.0316 2793TIP3 OH225422 4.616 3.374 0.427 -0.5551 -0.3573 -0.2233 2793TIP3 H125423 4.710 3.357 0.416 -0.7903 -0.7471 -1.8898 2793TIP3 H225424 4.609 3.470 0.425 -0.2595 -0.3421 -0.7492 2794TIP3 OH225425 3.968 6.397 1.571 -0.5046 -0.3389 -0.2953 2794TIP3 H125426 3.979 6.306 1.543 -1.3684 -0.8579 0.9508 2794TIP3 H225427 3.885 6.397 1.618 -0.5016 1.1034 -0.2601 2795TIP3 OH225428 5.321 5.993 0.861 0.3995 -0.1546 0.7022 2795TIP3 H125429 5.326 6.089 0.853 -0.2620 -0.1324 0.5236 2795TIP3 H225430 5.413 5.965 0.861 0.5999 0.3668 -0.7592 2796TIP3 OH225431 2.142 5.403 0.723 0.9008 0.4180 -0.5676 2796TIP3 H125432 2.108 5.340 0.659 0.4184 -0.9875 0.9991 2796TIP3 H225433 2.169 5.478 0.670 -2.9393 0.9268 -2.1230 2797TIP3 OH225434 3.160 3.798 1.673 -0.0928 0.4846 -0.0097 2797TIP3 H125435 3.067 3.800 1.693 -0.0367 -0.2974 0.3794 2797TIP3 H225436 3.200 3.758 1.751 0.5254 0.5383 -0.2956 2798TIP3 OH225437 0.521 6.058 5.149 -0.1373 -0.4418 0.8114 2798TIP3 H125438 0.532 6.020 5.061 1.8239 0.2629 0.6996 2798TIP3 H225439 0.452 6.123 5.138 1.5793 1.2477 -0.8358 2799TIP3 OH225440 3.718 5.791 1.444 -1.0026 -0.2382 -0.0346 2799TIP3 H125441 3.665 5.736 1.501 0.6665 -0.8266 1.0336 2799TIP3 H225442 3.690 5.880 1.465 0.0873 -0.3711 2.3824 2800TIP3 OH225443 6.343 2.344 6.635 -0.3455 1.1514 0.1894 2800TIP3 H125444 6.427 2.325 6.678 -0.4029 0.5929 0.0612 2800TIP3 H225445 6.286 2.271 6.659 0.6112 -1.0790 -3.5133 2801TIP3 OH225446 4.865 4.236 1.461 -0.3762 -0.1429 -0.0847 2801TIP3 H125447 4.790 4.226 1.519 -0.1166 1.9705 0.7080 2801TIP3 H225448 4.899 4.323 1.481 1.5484 -0.5614 -1.3033 2802TIP3 OH225449 5.981 6.351 5.406 -0.2114 -0.0184 -0.2465 2802TIP3 H125450 5.960 6.428 5.459 1.0475 1.5667 -1.9382 2802TIP3 H225451 5.895 6.315 5.381 -0.8104 -0.0986 1.7913 2803TIP3 OH225452 4.977 3.827 1.016 -0.5007 -0.8681 0.4456 2803TIP3 H125453 4.966 3.734 0.998 -0.2674 -0.7225 -0.5268 2803TIP3 H225454 4.888 3.862 1.013 -0.4611 -0.8273 -0.6362 2804TIP3 OH225455 2.667 4.567 6.882 -0.1346 0.4203 0.4887 2804TIP3 H125456 2.741 4.517 6.847 -0.1038 0.8778 -0.1211 2804TIP3 H225457 2.591 4.511 6.868 0.0322 0.1355 0.7087 2805TIP3 OH225458 5.497 3.723 6.656 -0.2223 -0.0941 -0.2661 2805TIP3 H125459 5.580 3.769 6.664 0.0443 -0.5164 -0.5425 2805TIP3 H225460 5.455 3.734 6.742 -1.4710 3.0740 -1.1454 2806TIP3 OH225461 3.003 3.981 5.785 0.6154 -0.2106 0.5392 2806TIP3 H125462 2.969 3.930 5.859 0.6981 -2.1437 -0.6839 2806TIP3 H225463 3.096 3.992 5.805 0.7479 -1.1659 0.5162 2807TIP3 OH225464 5.954 4.433 0.369 -0.3648 0.0493 -0.6971 2807TIP3 H125465 5.998 4.509 0.331 0.0869 0.2830 0.2695 2807TIP3 H225466 5.907 4.393 0.295 1.0975 0.0487 -1.6599 2808TIP3 OH225467 1.224 4.987 0.565 0.1742 -0.0546 -0.0521 2808TIP3 H125468 1.193 4.936 0.640 -0.9253 -0.3039 -0.6544 2808TIP3 H225469 1.223 4.925 0.492 -2.4581 1.0603 -1.0932 2809TIP3 OH225470 1.753 1.436 6.277 0.5914 -0.0452 0.1702 2809TIP3 H125471 1.663 1.420 6.304 -0.2925 1.7871 -1.4441 2809TIP3 H225472 1.798 1.352 6.291 -1.3941 -1.0663 0.7609 2810TIP3 OH225473 2.893 0.093 1.370 0.1123 -0.2991 0.2248 2810TIP3 H125474 2.854 0.144 1.441 -1.9922 -0.7825 -0.5037 2810TIP3 H225475 2.962 0.149 1.335 -0.1354 0.7669 1.3696 2811TIP3 OH225476 1.754 5.909 0.355 0.4898 -0.7163 -0.3737 2811TIP3 H125477 1.721 5.827 0.318 1.5488 -2.2571 1.8452 2811TIP3 H225478 1.692 5.930 0.425 -0.6650 1.3235 -1.9170 2812TIP3 OH225479 0.058 1.019 5.210 0.0149 0.2048 0.6667 2812TIP3 H125480 0.068 1.094 5.268 0.0467 1.7413 -1.2332 2812TIP3 H225481 6.453 1.000 5.211 0.2065 -0.8600 2.4377 2813TIP3 OH225482 2.395 6.256 7.183 -0.5531 -0.0135 0.0124 2813TIP3 H125483 2.442 6.337 7.203 2.2067 -1.0380 -1.8046 2813TIP3 H225484 2.396 6.207 7.265 1.3011 0.1741 0.1409 2814TIP3 OH225485 5.118 6.095 6.122 -0.2179 -0.2366 -0.1137 2814TIP3 H125486 5.083 6.054 6.043 0.1798 -1.5178 0.3519 2814TIP3 H225487 5.127 6.187 6.099 0.2860 -0.6437 -1.7173 2815TIP3 OH225488 0.014 4.256 6.556 0.4024 -0.1614 -0.4963 2815TIP3 H125489 0.090 4.216 6.598 0.7419 0.5251 -0.4418 2815TIP3 H225490 0.029 4.350 6.564 -0.3053 -0.0197 -0.7584 2816TIP3 OH225491 3.161 5.546 0.371 0.2072 -0.2220 0.1342 2816TIP3 H125492 3.099 5.557 0.298 -1.4787 -0.0545 1.5124 2816TIP3 H225493 3.224 5.481 0.339 -1.2730 -1.1805 -0.9998 2817TIP3 OH225494 0.669 0.847 0.914 0.3172 0.1781 0.5180 2817TIP3 H125495 0.714 0.883 0.837 -0.9922 -0.6340 -0.6590 2817TIP3 H225496 0.741 0.819 0.971 1.3331 -0.2265 -0.8876 2818TIP3 OH225497 1.660 4.295 0.681 -0.0067 -0.5825 -0.0465 2818TIP3 H125498 1.587 4.356 0.672 0.2841 -0.4008 -1.4451 2818TIP3 H225499 1.723 4.341 0.735 -1.3774 -1.2178 2.2308 2819TIP3 OH225500 4.700 5.602 6.406 -0.4972 0.3589 0.3158 2819TIP3 H125501 4.645 5.586 6.330 -1.3762 -2.0678 1.3777 2819TIP3 H225502 4.752 5.679 6.382 -1.6604 0.4532 -2.1920 2820TIP3 OH225503 2.628 6.263 0.807 -0.6415 -0.4432 -0.0012 2820TIP3 H125504 2.715 6.259 0.847 -1.3363 -1.9473 1.4499 2820TIP3 H225505 2.643 6.238 0.716 0.3707 -1.2547 0.3673 2821TIP3 OH225506 1.919 5.855 6.861 0.5725 0.4013 0.0914 2821TIP3 H125507 1.972 5.913 6.806 0.0126 -0.7630 -1.7645 2821TIP3 H225508 1.854 5.912 6.901 0.9948 1.2853 -0.4560 2822TIP3 OH225509 2.726 3.040 1.301 -0.0483 0.2852 -0.1223 2822TIP3 H125510 2.685 2.982 1.237 -0.9756 1.0856 -0.2804 2822TIP3 H225511 2.776 2.982 1.358 2.0878 -0.3206 -2.4583 2823TIP3 OH225512 5.116 3.816 0.027 0.1631 0.9094 -0.1276 2823TIP3 H125513 5.185 3.784 0.086 -0.2072 -1.4868 -0.8859 2823TIP3 H225514 5.163 3.868 7.487 1.7779 -2.3896 -1.8955 2824TIP3 OH225515 3.393 4.677 6.460 0.6179 0.1538 0.0260 2824TIP3 H125516 3.398 4.599 6.405 -1.3206 -0.1028 0.1480 2824TIP3 H225517 3.447 4.742 6.414 1.2109 -0.8532 -0.7520 2825TIP3 OH225518 5.149 6.148 1.050 0.2558 -0.1484 0.9811 2825TIP3 H125519 5.212 6.216 1.027 1.0028 -0.7428 1.2448 2825TIP3 H225520 5.161 6.080 0.984 -0.8510 0.1826 0.4080 2826TIP3 OH225521 5.429 6.320 7.181 0.3999 -0.7881 0.2766 2826TIP3 H125522 5.428 6.410 7.149 1.8136 -1.2113 -1.0522 2826TIP3 H225523 5.502 6.278 7.136 -1.0320 -2.9869 -0.1723 2827TIP3 OH225524 1.999 1.204 6.021 0.0780 -0.0777 -0.0870 2827TIP3 H125525 2.055 1.227 5.947 1.0900 1.3526 1.0509 2827TIP3 H225526 2.041 1.128 6.060 -1.9291 -2.5623 -2.4467 2828TIP3 OH225527 2.860 3.330 1.993 0.2109 -0.1176 0.2194 2828TIP3 H125528 2.887 3.265 1.928 -0.9210 -0.2623 -0.1332 2828TIP3 H225529 2.765 3.331 1.986 -0.0220 -0.8750 2.6002 2829TIP3 OH225530 1.901 3.521 6.749 -0.0247 0.6838 -0.2594 2829TIP3 H125531 1.818 3.475 6.742 -0.2341 1.1666 -1.0909 2829TIP3 H225532 1.963 3.455 6.779 -0.4010 -0.0327 -1.0331 2830TIP3 OH225533 0.577 4.508 1.831 -0.0908 -0.5276 -0.4114 2830TIP3 H125534 0.508 4.556 1.878 -1.0267 -1.4237 -0.8424 2830TIP3 H225535 0.642 4.575 1.809 -0.6409 0.2689 0.3172 2831TIP3 OH225536 2.186 3.961 7.411 0.2844 -0.6050 -0.0888 2831TIP3 H125537 2.236 3.912 7.345 -0.2611 -0.0494 -0.9212 2831TIP3 H225538 2.192 4.052 7.384 0.1201 -0.3506 0.6898 2832TIP3 OH225539 6.071 1.491 7.386 -0.4171 0.2030 0.5057 2832TIP3 H125540 6.072 1.447 7.471 0.3283 -0.7456 0.0271 2832TIP3 H225541 6.021 1.432 7.329 1.0476 -0.3449 -0.2842 2833TIP3 OH225542 3.607 0.466 6.326 0.0809 -0.1959 0.4468 2833TIP3 H125543 3.538 0.400 6.316 -0.6087 0.3737 1.3292 2833TIP3 H225544 3.594 0.526 6.252 1.4989 -1.6958 -1.1089 2834TIP3 OH225545 3.250 2.389 6.279 0.5663 0.4066 0.4922 2834TIP3 H125546 3.246 2.481 6.303 -1.8441 -0.2332 3.0364 2834TIP3 H225547 3.343 2.369 6.273 1.1338 2.8014 0.5782 2835TIP3 OH225548 2.650 4.096 7.452 -0.1120 -0.3211 -0.0744 2835TIP3 H125549 2.705 4.021 7.429 1.2809 0.4683 0.5645 2835TIP3 H225550 2.598 4.112 7.373 2.0272 0.1345 -1.4873 2836TIP3 OH225551 4.731 1.132 5.635 -0.3778 0.1364 0.4678 2836TIP3 H125552 4.647 1.177 5.623 -0.7971 -0.3200 1.5362 2836TIP3 H225553 4.741 1.078 5.557 0.1828 2.1195 -0.8858 2837TIP3 OH225554 2.188 3.400 1.166 -0.2418 0.2099 -0.5137 2837TIP3 H125555 2.186 3.474 1.227 -1.0193 0.4399 -0.8046 2837TIP3 H225556 2.114 3.415 1.107 0.0789 -0.3728 -1.0874 2838TIP3 OH225557 2.316 3.894 7.169 -0.2236 -0.5692 -0.0460 2838TIP3 H125558 2.393 3.949 7.169 0.4928 -1.5441 0.5776 2838TIP3 H225559 2.303 3.870 7.077 0.4927 -0.7606 -0.1008 2839TIP3 OH225560 0.624 2.005 0.768 0.0584 -0.1883 -0.6011 2839TIP3 H125561 0.583 1.993 0.682 -0.9938 -1.3724 0.0139 2839TIP3 H225562 0.565 1.959 0.828 1.4121 -0.4418 0.5802 2840TIP3 OH225563 6.459 0.304 7.036 0.0760 0.9159 -0.3546 2840TIP3 H125564 6.479 0.354 7.115 -0.2620 -1.5138 1.3887 2840TIP3 H225565 6.412 0.227 7.068 -1.9527 0.8621 -3.1829 2841TIP3 OH225566 6.110 4.452 6.128 -0.4300 0.3707 0.0775 2841TIP3 H125567 6.124 4.363 6.094 -2.2551 -0.0942 0.4135 2841TIP3 H225568 6.175 4.462 6.197 0.0617 -0.5526 -0.2331 2842TIP3 OH225569 3.496 0.570 6.963 -0.4812 0.4622 -0.1864 2842TIP3 H125570 3.491 0.513 6.886 0.6173 0.5476 -0.3277 2842TIP3 H225571 3.431 0.533 7.024 0.2148 -0.9480 -0.2701 2843TIP3 OH225572 1.671 2.777 1.392 0.3355 0.2188 0.1796 2843TIP3 H125573 1.661 2.850 1.332 -3.0894 0.6049 0.9931 2843TIP3 H225574 1.670 2.816 1.479 -0.5021 -0.6745 0.5991 2844TIP3 OH225575 4.695 3.390 6.245 0.0141 -0.0341 0.0099 2844TIP3 H125576 4.682 3.297 6.225 0.1687 -0.1228 0.3164 2844TIP3 H225577 4.790 3.400 6.252 0.0586 0.3639 -1.0383 2845TIP3 OH225578 2.238 3.367 7.193 -0.1252 -0.4230 0.3378 2845TIP3 H125579 2.196 3.446 7.161 0.4178 -0.7651 -1.2988 2845TIP3 H225580 2.191 3.346 7.274 -1.0293 0.9085 0.1872 2846TIP3 OH225581 2.755 2.275 0.294 -0.3874 -0.0116 0.0197 2846TIP3 H125582 2.723 2.186 0.308 2.4148 -0.8356 2.2647 2846TIP3 H225583 2.769 2.309 0.383 0.5867 1.8547 -0.7933 2847TIP3 OH225584 4.619 2.408 1.799 -0.1757 -0.1433 -0.3528 2847TIP3 H125585 4.648 2.451 1.879 -2.0005 -0.4650 0.5075 2847TIP3 H225586 4.639 2.472 1.729 1.9440 -0.0903 0.2210 2848TIP3 OH225587 2.818 3.716 7.498 -0.3939 -0.1876 0.1977 2848TIP3 H125588 2.884 3.647 7.512 0.6820 0.8079 0.2430 2848TIP3 H225589 2.757 3.707 0.046 0.2619 -0.5215 0.7138 2849TIP3 OH225590 3.075 6.277 7.175 0.9128 -0.0695 0.4387 2849TIP3 H125591 3.095 6.358 7.222 -0.1179 -0.2989 1.2953 2849TIP3 H225592 3.091 6.299 7.083 2.9088 0.3933 0.8464 2850TIP3 OH225593 5.691 2.581 6.775 -0.1075 -0.3945 0.1669 2850TIP3 H125594 5.628 2.575 6.703 -0.2502 1.3895 0.1022 2850TIP3 H225595 5.724 2.491 6.786 -0.8930 -0.9012 -1.3769 2851TIP3 OH225596 0.875 6.385 0.009 0.0325 0.1841 -0.4010 2851TIP3 H125597 0.965 6.374 0.040 1.1248 -0.4142 -3.4027 2851TIP3 H225598 0.849 6.471 0.041 1.9518 0.6798 -0.0162 2852TIP3 OH225599 0.015 3.681 1.985 0.3913 0.2474 0.0224 2852TIP3 H125600 6.437 3.743 2.014 -0.2931 -0.7460 0.6679 2852TIP3 H225601 6.470 3.596 2.013 1.1506 -0.4520 -1.1087 2853TIP3 OH225602 4.813 0.170 7.180 -0.3649 -0.0360 0.1597 2853TIP3 H125603 4.902 0.201 7.201 -1.0409 1.2134 1.3041 2853TIP3 H225604 4.823 0.125 7.096 1.4187 -0.2509 0.4454 2854TIP3 OH225605 4.556 6.218 2.047 -0.0738 -0.0070 -0.0271 2854TIP3 H125606 4.550 6.125 2.025 -0.3772 0.2289 -0.9946 2854TIP3 H225607 4.570 6.220 2.142 -0.9223 -1.0242 0.1379 2855TIP3 OH225608 1.306 4.841 0.359 -0.0908 -0.4674 -0.1930 2855TIP3 H125609 1.276 4.860 0.270 -0.0480 -0.7837 -0.2776 2855TIP3 H225610 1.345 4.922 0.390 1.3219 -0.8071 -1.0344 2856TIP3 OH225611 5.328 0.692 0.306 -0.0628 0.0843 0.1770 2856TIP3 H125612 5.346 0.779 0.342 2.4748 -0.2889 -0.0442 2856TIP3 H225613 5.275 0.649 0.374 0.0612 1.2324 1.0311 2857TIP3 OH225614 4.545 3.926 0.684 -0.1821 0.2639 0.5184 2857TIP3 H125615 4.489 3.951 0.758 0.0995 -1.7502 1.4767 2857TIP3 H225616 4.628 3.970 0.701 0.0886 -0.6665 1.7979 2858TIP3 OH225617 0.913 5.960 1.710 -0.6111 0.0998 0.3066 2858TIP3 H125618 0.887 5.973 1.619 1.3558 1.2909 -0.1614 2858TIP3 H225619 0.928 6.049 1.743 -0.7374 -0.3423 1.6180 2859TIP3 OH225620 1.099 3.687 1.312 0.6862 0.2090 0.3756 2859TIP3 H125621 1.123 3.617 1.252 0.0864 0.6902 -0.4419 2859TIP3 H225622 1.166 3.685 1.380 0.8781 -0.9112 0.1620 2860TIP3 OH225623 3.739 2.442 1.914 -0.1953 0.3366 0.0170 2860TIP3 H125624 3.761 2.394 1.833 -0.4210 -0.1136 0.2154 2860TIP3 H225625 3.794 2.402 1.981 1.2388 1.8515 -0.2171 2861TIP3 OH225626 0.015 2.638 0.772 0.0952 0.2097 0.1502 2861TIP3 H125627 0.057 2.610 0.854 -2.1420 0.4577 1.4558 2861TIP3 H225628 6.437 2.572 0.756 0.9140 -0.1902 -1.8945 2862TIP3 OH225629 4.992 1.434 0.958 0.1750 -0.3763 0.1683 2862TIP3 H125630 4.996 1.354 0.906 1.1743 0.1850 -0.6553 2862TIP3 H225631 5.056 1.492 0.917 -1.3418 1.2715 0.0457 2863TIP3 OH225632 0.652 4.407 6.032 -0.4090 0.0193 -0.5019 2863TIP3 H125633 0.709 4.406 5.955 -1.2914 0.3548 -1.1832 2863TIP3 H225634 0.630 4.315 6.047 -2.1509 0.1179 -2.1450 2864TIP3 OH225635 3.078 0.675 0.858 0.1227 -0.1522 -0.0058 2864TIP3 H125636 3.127 0.715 0.787 0.7021 -1.0779 -0.1442 2864TIP3 H225637 3.143 0.627 0.909 -0.4664 -0.4787 0.4624 2865TIP3 OH225638 3.957 6.329 5.325 0.1176 0.0687 0.3676 2865TIP3 H125639 3.983 6.300 5.238 -0.2457 -0.9749 0.5921 2865TIP3 H225640 3.947 6.424 5.317 0.1395 -0.0118 -0.7100 2866TIP3 OH225641 1.185 1.326 5.238 -0.1707 0.1798 0.6617 2866TIP3 H125642 1.091 1.341 5.241 0.0318 1.6117 0.6331 2866TIP3 H225643 1.216 1.355 5.324 0.5028 1.9153 -0.1198 2867TIP3 OH225644 3.304 5.124 6.226 0.0375 -0.1894 -0.3031 2867TIP3 H125645 3.288 5.185 6.154 0.5838 -0.6285 -0.8069 2867TIP3 H225646 3.282 5.038 6.189 0.3360 -0.4155 0.0510 2868TIP3 OH225647 2.954 0.869 0.020 -0.5305 0.2231 -0.2402 2868TIP3 H125648 2.942 0.946 7.489 -1.7372 0.4499 0.2940 2868TIP3 H225649 2.877 0.869 0.077 -0.1282 -0.9165 0.3314 2869TIP3 OH225650 6.202 2.578 2.136 -0.1525 0.1393 0.1525 2869TIP3 H125651 6.199 2.545 2.226 -0.8413 2.7501 1.1811 2869TIP3 H225652 6.186 2.501 2.082 1.9792 -1.8506 2.1197 2870TIP3 OH225653 0.768 1.424 1.288 0.1804 0.4484 -0.1145 2870TIP3 H125654 0.747 1.507 1.244 -1.3672 1.1455 1.7876 2870TIP3 H225655 0.824 1.378 1.226 -1.2765 1.6605 -2.5066 2871TIP3 OH225656 5.704 5.457 7.227 -0.4101 0.5647 0.6623 2871TIP3 H125657 5.685 5.503 7.309 1.3463 0.0565 1.4008 2871TIP3 H225658 5.799 5.456 7.221 -0.4512 2.0609 -2.2920 2872TIP3 OH225659 6.341 1.575 0.950 -0.0712 -0.2348 -0.7065 2872TIP3 H125660 6.348 1.479 0.956 1.0978 -0.0965 0.4821 2872TIP3 H225661 6.287 1.600 1.025 0.7019 0.1267 -0.2555 2873TIP3 OH225662 4.101 5.871 0.158 0.2230 -0.2377 0.0618 2873TIP3 H125663 4.070 5.785 0.187 -0.1007 0.0437 0.5431 2873TIP3 H225664 4.173 5.851 0.098 -0.1087 -0.8569 -0.1358 2874TIP3 OH225665 5.679 4.706 6.598 0.0394 -0.4403 0.0362 2874TIP3 H125666 5.770 4.734 6.603 -0.0548 -0.0012 -0.5670 2874TIP3 H225667 5.632 4.783 6.566 -0.5887 -0.5767 0.5973 2875TIP3 OH225668 4.466 3.491 5.646 -0.0524 -0.0811 0.0295 2875TIP3 H125669 4.443 3.447 5.564 -0.8534 -2.1183 1.2693 2875TIP3 H225670 4.478 3.420 5.709 3.9882 1.1617 0.9502 2876TIP3 OH225671 2.059 2.259 0.277 0.1939 -0.3300 -0.1547 2876TIP3 H125672 2.098 2.311 0.206 -1.4018 1.8276 0.4518 2876TIP3 H225673 1.981 2.220 0.237 0.1437 -0.3712 -0.0161 2877TIP3 OH225674 5.643 2.181 7.416 -0.1609 -0.1030 -0.6222 2877TIP3 H125675 5.703 2.149 7.349 1.8280 3.6950 -0.9466 2877TIP3 H225676 5.571 2.221 7.367 0.4411 1.1695 -0.5069 2878TIP3 OH225677 4.604 1.286 1.715 -0.3176 0.4129 -0.3490 2878TIP3 H125678 4.538 1.303 1.781 -0.6228 -0.3380 -0.4457 2878TIP3 H225679 4.686 1.276 1.764 -0.4051 0.6279 -0.1597 2879TIP3 OH225680 6.187 1.477 6.305 0.0936 -0.2426 0.4763 2879TIP3 H125681 6.280 1.467 6.326 0.1112 1.2286 1.2535 2879TIP3 H225682 6.141 1.453 6.386 0.0103 2.4271 1.3107 2880TIP3 OH225683 2.570 2.399 5.431 -0.1098 -0.2963 -0.2465 2880TIP3 H125684 2.534 2.484 5.407 -0.8219 -0.1982 1.0805 2880TIP3 H225685 2.665 2.411 5.424 -0.1396 0.9877 1.0176 2881TIP3 OH225686 6.261 3.605 1.580 -0.2308 -0.0885 -0.0556 2881TIP3 H125687 6.199 3.605 1.507 0.5830 -0.5684 -0.7675 2881TIP3 H225688 6.235 3.531 1.634 0.0201 -0.5881 -0.6146 2882TIP3 OH225689 0.812 4.994 6.029 -0.4435 -0.4038 0.2805 2882TIP3 H125690 0.895 4.952 6.005 0.5310 1.2744 0.5426 2882TIP3 H225691 0.798 5.060 5.961 -1.5295 -0.6209 0.2865 2883TIP3 OH225692 1.048 4.614 5.342 -0.2315 -0.4807 -0.0735 2883TIP3 H125693 1.001 4.531 5.336 1.9455 -1.6970 -1.9709 2883TIP3 H225694 1.082 4.629 5.254 1.2845 1.3068 0.7321 2884TIP3 OH225695 0.171 3.213 6.329 0.9830 -0.1995 0.2633 2884TIP3 H125696 0.135 3.233 6.242 0.7271 0.9896 0.6182 2884TIP3 H225697 0.097 3.179 6.379 1.0837 -0.6977 0.0731 2885TIP3 OH225698 3.012 3.407 0.545 0.6217 0.7054 0.1153 2885TIP3 H125699 3.044 3.464 0.616 -0.1729 0.6857 0.4968 2885TIP3 H225700 3.085 3.346 0.529 1.5999 1.9840 -0.4940 2886TIP3 OH225701 4.089 4.253 6.116 0.2170 -0.3136 0.1691 2886TIP3 H125702 4.089 4.299 6.032 -0.4174 -0.8674 -0.1533 2886TIP3 H225703 4.117 4.318 6.180 -0.9404 0.6073 -0.2230 2887TIP3 OH225704 4.712 4.860 6.231 0.5839 0.0206 -0.5891 2887TIP3 H125705 4.710 4.935 6.172 1.6795 0.0420 -0.6233 2887TIP3 H225706 4.740 4.895 6.315 1.6497 -0.4150 -0.7415 2888TIP3 OH225707 0.750 6.302 5.473 0.3305 0.4946 -0.3661 2888TIP3 H125708 0.811 6.375 5.478 0.7277 0.0849 1.0176 2888TIP3 H225709 0.756 6.271 5.382 1.7278 0.8377 -0.3983 2889TIP3 OH225710 5.034 4.373 1.726 -0.4573 0.3248 0.6418 2889TIP3 H125711 4.995 4.324 1.798 -0.3291 0.7622 1.0136 2889TIP3 H225712 5.122 4.394 1.757 0.2804 -1.0738 -0.3757 2890TIP3 OH225713 5.638 1.791 6.827 0.1275 0.1773 0.0003 2890TIP3 H125714 5.555 1.744 6.825 -0.3550 1.0406 -0.7961 2890TIP3 H225715 5.698 1.736 6.776 -0.0027 -0.3456 0.4044 2891TIP3 OH225716 2.509 1.216 0.260 -0.0386 -0.1274 -0.3684 2891TIP3 H125717 2.504 1.153 0.188 -0.1751 0.7910 -1.1732 2891TIP3 H225718 2.506 1.302 0.218 0.1724 0.4288 0.7130 2892TIP3 OH225719 4.595 4.811 5.695 0.3769 -0.8007 -0.1296 2892TIP3 H125720 4.528 4.879 5.688 1.3208 0.3044 1.1100 2892TIP3 H225721 4.675 4.853 5.665 1.0106 -1.2833 0.8327 2893TIP3 OH225722 2.574 2.978 5.627 -0.3359 0.0809 -0.6526 2893TIP3 H125723 2.551 2.888 5.606 -1.2876 -0.1503 1.1795 2893TIP3 H225724 2.659 2.972 5.671 -0.9658 -0.0780 0.5656 2894TIP3 OH225725 5.109 3.486 0.462 -0.4449 -0.1844 -0.2103 2894TIP3 H125726 5.090 3.501 0.555 -0.7141 1.3517 -0.4870 2894TIP3 H225727 5.024 3.492 0.419 -0.2502 -0.3258 -0.6233 2895TIP3 OH225728 3.767 0.488 6.571 -0.3702 0.2633 0.1660 2895TIP3 H125729 3.760 0.410 6.627 -0.2915 -0.3953 -0.7236 2895TIP3 H225730 3.687 0.488 6.519 0.4426 -0.2694 -1.1391 2896TIP3 OH225731 3.232 2.150 1.507 0.2141 0.2149 0.0107 2896TIP3 H125732 3.175 2.160 1.583 1.8614 -0.0364 1.3244 2896TIP3 H225733 3.278 2.068 1.522 -0.1702 -0.3856 -1.7987 2897TIP3 OH225734 0.846 0.434 5.457 0.2691 0.3757 -0.7170 2897TIP3 H125735 0.834 0.374 5.531 1.0282 1.4711 0.3330 2897TIP3 H225736 0.824 0.382 5.380 -1.8479 -0.4441 0.3521 2898TIP3 OH225737 0.105 1.771 7.083 0.0180 -0.6500 -0.0167 2898TIP3 H125738 0.030 1.830 7.083 0.8804 0.5338 2.0021 2898TIP3 H225739 0.170 1.814 7.138 2.6500 -1.1283 -2.5137 2899TIP3 OH225740 2.968 3.436 6.166 -0.6080 0.0672 0.4584 2899TIP3 H125741 2.920 3.515 6.140 1.2409 1.3739 0.7660 2899TIP3 H225742 3.026 3.466 6.237 1.0775 -1.2289 -0.2901 2900TIP3 OH225743 3.537 6.236 7.260 0.5440 -0.0602 0.1217 2900TIP3 H125744 3.626 6.259 7.288 1.2161 -2.6366 0.3749 2900TIP3 H225745 3.539 6.243 7.164 1.0196 -0.0571 0.1300 2901TIP3 OH225746 1.319 5.412 0.877 0.3295 -0.2677 -0.9067 2901TIP3 H125747 1.410 5.430 0.851 0.7638 -0.6712 0.2813 2901TIP3 H225748 1.284 5.359 0.806 1.3303 -0.9210 -0.9398 2902TIP3 OH225749 5.305 0.125 1.687 0.3523 0.3406 0.0638 2902TIP3 H125750 5.323 0.119 1.593 -0.8614 1.3331 -0.2615 2902TIP3 H225751 5.296 0.034 1.716 2.2303 -0.0503 -0.4413 2903TIP3 OH225752 5.802 5.300 5.766 0.6369 -1.0975 0.4485 2903TIP3 H125753 5.837 5.358 5.698 -0.3786 -0.6134 0.3127 2903TIP3 H225754 5.878 5.253 5.798 2.1417 2.3888 2.6397 2904TIP3 OH225755 6.211 5.962 6.853 -0.2833 0.0238 -0.0507 2904TIP3 H125756 6.294 5.925 6.825 -1.6393 -0.3787 -4.2515 2904TIP3 H225757 6.218 6.055 6.832 -0.1897 0.4366 1.6729 2905TIP3 OH225758 0.416 3.322 5.542 0.4312 -0.1635 -0.6372 2905TIP3 H125759 0.336 3.299 5.590 0.2367 -0.0924 -0.9215 2905TIP3 H225760 0.390 3.396 5.487 1.4252 1.8375 1.4130 2906TIP3 OH225761 6.052 6.252 1.295 -0.3888 0.0835 -0.2921 2906TIP3 H125762 6.053 6.332 1.348 -0.5441 0.0325 -0.2109 2906TIP3 H225763 5.965 6.252 1.253 -0.1686 0.2591 -0.7550 2907TIP3 OH225764 5.334 4.810 0.009 0.3068 0.1114 -0.7429 2907TIP3 H125765 5.400 4.797 0.078 -1.1543 -0.0434 0.6927 2907TIP3 H225766 5.296 4.895 0.028 -0.6422 -0.2728 -0.8912 2908TIP3 OH225767 6.183 4.873 6.807 -0.3156 -0.1915 -0.3401 2908TIP3 H125768 6.120 4.804 6.830 -1.2822 1.3023 1.8299 2908TIP3 H225769 6.248 4.870 6.877 0.5114 0.0795 -1.0823 2909TIP3 OH225770 2.443 5.187 7.183 0.1059 -0.3695 -0.4938 2909TIP3 H125771 2.498 5.261 7.160 -0.5745 0.4847 0.5530 2909TIP3 H225772 2.501 5.111 7.179 1.3700 0.5027 0.5464 2910TIP3 OH225773 6.051 0.780 5.748 -0.1119 -0.0028 -0.4788 2910TIP3 H125774 6.072 0.714 5.814 -3.1609 0.3996 1.0914 2910TIP3 H225775 5.962 0.808 5.769 0.1501 2.9162 -2.5340 2911TIP3 OH225776 1.412 3.405 6.847 0.5327 -0.1291 -0.1740 2911TIP3 H125777 1.484 3.348 6.872 1.4004 0.8578 -0.3741 2911TIP3 H225778 1.354 3.348 6.796 3.4784 0.0156 -4.1874 2912TIP3 OH225779 2.112 2.690 7.349 0.7865 0.0961 -0.0800 2912TIP3 H125780 2.108 2.753 7.277 -2.9150 0.7419 0.4828 2912TIP3 H225781 2.179 2.724 7.408 2.6866 0.4784 -2.3281 2913TIP3 OH225782 0.914 1.599 0.838 0.0301 0.1451 -0.3191 2913TIP3 H125783 0.969 1.674 0.858 -0.2947 0.4830 -0.6845 2913TIP3 H225784 0.839 1.608 0.897 0.8276 -0.8639 0.9044 2914TIP3 OH225785 1.960 1.030 7.303 0.4997 0.1183 0.1266 2914TIP3 H125786 2.011 1.013 7.224 -1.1782 -2.2137 -0.5759 2914TIP3 H225787 1.904 0.953 7.313 0.2879 0.5458 3.3525 2915TIP3 OH225788 3.515 4.663 5.953 -0.5699 -0.3461 0.3416 2915TIP3 H125789 3.509 4.751 5.917 -2.0364 -0.1822 0.9169 2915TIP3 H225790 3.516 4.606 5.876 -2.2540 0.0664 -0.0372 2916TIP3 OH225791 4.208 5.393 5.572 -0.0510 -0.1586 0.0133 2916TIP3 H125792 4.189 5.318 5.516 -0.6285 0.1262 -0.1793 2916TIP3 H225793 4.290 5.429 5.537 -0.7594 0.4242 -1.0964 2917TIP3 OH225794 5.135 0.891 7.019 0.2514 0.2202 -0.6770 2917TIP3 H125795 5.094 0.834 7.085 1.2796 -2.2357 -2.0141 2917TIP3 H225796 5.199 0.942 7.068 0.6216 -1.1614 0.3582 2918TIP3 OH225797 0.074 0.613 6.794 -0.3779 0.8254 0.4523 2918TIP3 H125798 6.485 0.666 6.810 -0.2116 1.7162 -1.4082 2918TIP3 H225799 0.054 0.563 6.716 1.1562 1.6643 -0.5422 2919TIP3 OH225800 1.665 5.724 1.426 0.3972 -0.4523 -0.4257 2919TIP3 H125801 1.682 5.815 1.401 -0.8357 0.1000 0.6197 2919TIP3 H225802 1.647 5.679 1.343 0.2936 0.4222 -0.8882 2920TIP3 OH225803 6.021 2.140 6.452 0.0906 -0.5695 0.3720 2920TIP3 H125804 5.983 2.222 6.422 -0.6825 -1.2756 -0.6669 2920TIP3 H225805 5.948 2.079 6.454 0.5299 -1.0873 1.7700 2921TIP3 OH225806 5.611 5.666 1.083 0.0474 0.5034 -0.2113 2921TIP3 H125807 5.559 5.611 1.024 2.6606 -2.2752 -0.1859 2921TIP3 H225808 5.687 5.612 1.105 1.1205 2.9125 2.6593 2922TIP3 OH225809 5.399 5.583 6.531 -0.0703 0.0886 0.2202 2922TIP3 H125810 5.465 5.648 6.558 -1.8339 1.5633 1.2029 2922TIP3 H225811 5.382 5.532 6.610 -0.9958 0.5496 0.3302 2923TIP3 OH225812 1.455 5.788 5.563 0.1374 0.0571 0.3402 2923TIP3 H125813 1.525 5.734 5.529 -0.4401 -1.7289 1.8182 2923TIP3 H225814 1.436 5.850 5.493 3.7354 1.2430 0.1987 2924TIP3 OH225815 3.678 1.903 6.826 0.1334 -0.0921 0.3715 2924TIP3 H125816 3.689 1.813 6.854 1.2664 0.2939 1.2257 2924TIP3 H225817 3.645 1.949 6.904 -0.5402 0.2257 -0.0844 2925TIP3 OH225818 6.389 4.312 0.883 -0.1612 -0.4578 -0.8006 2925TIP3 H125819 6.379 4.220 0.907 -2.4916 -0.1659 -0.3658 2925TIP3 H225820 6.478 4.335 0.910 -0.1833 -2.0772 0.8294 2926TIP3 OH225821 4.934 2.804 1.308 -0.6808 -0.2234 -0.2310 2926TIP3 H125822 4.894 2.881 1.269 -1.0149 0.4459 1.3392 2926TIP3 H225823 4.898 2.800 1.397 0.2659 -1.4773 0.1383 2927TIP3 OH225824 0.386 5.577 1.148 0.7245 -0.7331 -0.0821 2927TIP3 H125825 0.295 5.553 1.129 0.4665 -1.1156 1.4940 2927TIP3 H225826 0.379 5.665 1.184 1.0293 -0.6106 -0.3243 2928TIP3 OH225827 2.129 4.582 5.291 0.3367 -0.0965 -0.1189 2928TIP3 H125828 2.207 4.526 5.297 2.2569 2.4326 0.0269 2928TIP3 H225829 2.111 4.608 5.381 0.8661 1.2328 -0.3666 2929TIP3 OH225830 5.494 5.747 7.128 0.1771 -0.0731 -0.0214 2929TIP3 H125831 5.524 5.685 7.061 0.3152 0.9511 -0.9417 2929TIP3 H225832 5.452 5.817 7.078 -1.2193 -0.0822 1.0739 2930TIP3 OH225833 0.312 5.763 7.151 0.1412 0.6760 0.1353 2930TIP3 H125834 0.259 5.830 7.193 1.3532 2.3758 -0.9140 2930TIP3 H225835 0.299 5.778 7.057 0.8530 -0.2319 -0.1224 2931TIP3 OH225836 4.947 4.132 7.037 0.1909 0.0398 0.1666 2931TIP3 H125837 4.959 4.223 7.065 0.7187 -0.3472 1.2545 2931TIP3 H225838 5.021 4.085 7.076 0.9445 -0.5650 -1.8672 2932TIP3 OH225839 2.413 6.315 1.490 -0.3952 0.1371 -0.0212 2932TIP3 H125840 2.445 6.254 1.424 0.4742 0.8510 -0.2823 2932TIP3 H225841 2.491 6.361 1.520 -1.1882 2.2800 -1.0130 2933TIP3 OH225842 6.481 1.090 6.835 0.3220 -0.3377 -0.2582 2933TIP3 H125843 0.078 1.049 6.848 0.0624 -0.9782 -0.4780 2933TIP3 H225844 6.453 1.116 6.923 0.0542 -1.5782 0.0508 2934TIP3 OH225845 1.123 4.793 0.704 -0.2246 0.7946 0.1827 2934TIP3 H125846 1.147 4.764 0.792 -0.5561 -0.4281 -0.1153 2934TIP3 H225847 1.044 4.743 0.683 -0.7931 1.8926 -0.3819 2935TIP3 OH225848 5.017 0.407 6.632 -1.0767 -0.5944 -0.2853 2935TIP3 H125849 5.107 0.375 6.626 0.1536 2.5406 -0.1891 2935TIP3 H225850 4.976 0.348 6.696 1.5897 -0.7619 1.4541 2936TIP3 OH225851 1.036 1.213 0.846 -0.0976 -0.2794 -0.3958 2936TIP3 H125852 0.995 1.146 0.791 1.9445 -1.2915 -0.7683 2936TIP3 H225853 1.087 1.266 0.785 0.4744 -0.0607 0.2605 2937TIP3 OH225854 3.560 2.782 1.058 -0.1505 0.4360 0.4055 2937TIP3 H125855 3.601 2.865 1.035 -2.1592 1.1989 -0.6297 2937TIP3 H225856 3.631 2.730 1.097 1.4038 2.1996 0.0487 2938TIP3 OH225857 4.942 1.536 0.361 -0.2370 -0.8272 0.4127 2938TIP3 H125858 4.847 1.538 0.351 -0.2269 -0.6294 0.3509 2938TIP3 H225859 4.967 1.628 0.367 0.0861 -0.8174 -0.8133 2939TIP3 OH225860 1.609 2.772 6.233 -0.1504 -0.2599 0.3862 2939TIP3 H125861 1.685 2.722 6.265 -1.0934 -1.9011 0.2078 2939TIP3 H225862 1.534 2.725 6.269 -1.1198 0.3902 -0.7425 2940TIP3 OH225863 1.559 6.062 7.234 0.0412 0.3714 0.8555 2940TIP3 H125864 1.608 6.026 7.160 0.3832 0.6686 0.9336 2940TIP3 H225865 1.524 6.145 7.202 1.5011 1.2758 1.4953 2941TIP3 OH225866 0.522 5.866 6.934 0.1594 0.1241 -0.5356 2941TIP3 H125867 0.530 5.961 6.924 0.4152 0.2635 0.7778 2941TIP3 H225868 0.545 5.830 6.848 -0.3240 1.2629 -1.1552 2942TIP3 OH225869 3.836 4.237 1.362 -0.1210 0.4017 -0.5300 2942TIP3 H125870 3.851 4.275 1.449 1.1268 1.9922 -1.3783 2942TIP3 H225871 3.864 4.306 1.301 -1.4279 -0.4766 -2.2062 2943TIP3 OH225872 6.245 6.466 5.400 -0.4667 -0.0568 0.1163 2943TIP3 H125873 6.166 6.412 5.407 -1.6314 1.4641 -0.6964 2943TIP3 H225874 6.232 0.029 5.321 0.7176 1.2274 0.7175 2944TIP3 OH225875 5.059 5.442 0.624 0.8585 0.3963 0.3589 2944TIP3 H125876 5.026 5.510 0.565 0.4552 0.6574 0.8861 2944TIP3 H225877 4.981 5.396 0.654 1.1429 -0.4882 -0.2052 2945TIP3 OH225878 4.429 6.269 6.318 -0.4524 0.4685 -0.2391 2945TIP3 H125879 4.450 6.198 6.258 -1.8000 0.5743 -0.8719 2945TIP3 H225880 4.451 6.235 6.405 -1.8127 -1.0441 -0.4396 2946TIP3 OH225881 4.960 3.000 6.763 0.5489 0.1614 -0.0889 2946TIP3 H125882 4.877 2.956 6.785 0.2852 1.6494 2.2721 2946TIP3 H225883 5.023 2.965 6.826 1.0565 0.9687 -0.1402 2947TIP3 OH225884 5.733 2.357 0.295 0.7005 0.2200 -0.6790 2947TIP3 H125885 5.829 2.361 0.296 0.8593 -2.1985 -0.2739 2947TIP3 H225886 5.709 2.349 0.388 -0.1401 3.2765 -0.5135 2948TIP3 OH225887 3.973 3.735 6.554 -0.4401 0.5115 -0.6734 2948TIP3 H125888 3.942 3.652 6.517 -0.2641 -0.4473 1.2239 2948TIP3 H225889 4.068 3.726 6.559 -0.4079 0.8754 -0.5830 2949TIP3 OH225890 4.172 1.933 5.774 -0.7246 -0.0157 0.5690 2949TIP3 H125891 4.103 1.995 5.750 -0.6022 0.2692 0.9346 2949TIP3 H225892 4.129 1.848 5.776 -0.3057 -0.4156 -2.7560 2950TIP3 OH225893 1.561 1.143 1.282 0.6425 0.5160 -1.1394 2950TIP3 H125894 1.586 1.192 1.361 3.4928 -3.1538 0.5200 2950TIP3 H225895 1.468 1.124 1.295 0.6418 1.4117 0.4976 2951TIP3 OH225896 4.374 3.717 7.046 0.1491 -0.2705 0.0512 2951TIP3 H125897 4.326 3.742 6.967 1.2704 0.0681 -0.5513 2951TIP3 H225898 4.322 3.752 7.118 -0.4969 0.0911 -0.5760 2952TIP3 OH225899 3.793 3.567 1.488 0.1272 0.9071 0.0655 2952TIP3 H125900 3.714 3.618 1.469 -1.2379 -1.2229 -0.3920 2952TIP3 H225901 3.792 3.557 1.584 -1.4161 -0.8659 -0.0794 2953TIP3 OH225902 0.857 2.289 6.369 0.0849 0.2326 -0.1389 2953TIP3 H125903 0.888 2.379 6.354 -0.0571 0.3538 0.2829 2953TIP3 H225904 0.858 2.279 6.464 -2.2845 0.6340 -0.0215 2954TIP3 OH225905 2.694 4.918 0.666 0.2549 -0.2008 -0.3769 2954TIP3 H125906 2.695 4.885 0.756 -0.8099 -0.4941 -0.4556 2954TIP3 H225907 2.753 4.859 0.619 1.3528 0.3661 0.2495 2955TIP3 OH225908 3.730 5.726 0.697 -0.7908 0.2059 0.1478 2955TIP3 H125909 3.762 5.812 0.668 -1.5962 0.6750 0.6217 2955TIP3 H225910 3.674 5.697 0.625 1.8452 -1.3514 -1.4381 2956TIP3 OH225911 1.926 4.214 6.710 0.1617 0.0352 -0.1834 2956TIP3 H125912 2.007 4.264 6.720 -0.3368 0.8422 -0.0965 2956TIP3 H225913 1.902 4.224 6.617 -0.0331 0.1129 -0.1260 2957TIP3 OH225914 2.750 1.132 1.543 0.6319 -0.2695 0.4875 2957TIP3 H125915 2.690 1.162 1.611 0.8257 -0.4739 0.7496 2957TIP3 H225916 2.829 1.106 1.590 0.4163 -1.3376 0.2784 2958TIP3 OH225917 5.137 3.279 7.415 0.2470 0.2767 0.4553 2958TIP3 H125918 5.128 3.256 7.507 1.4282 0.1843 0.5700 2958TIP3 H225919 5.232 3.287 7.402 0.0645 1.0048 -0.5738 2959TIP3 OH225920 5.228 4.593 7.440 0.5143 0.8885 -0.2746 2959TIP3 H125921 5.237 4.679 7.480 -0.3592 0.0910 1.7989 2959TIP3 H225922 5.283 4.536 7.495 -0.4676 -0.2014 -0.3811 2960TIP3 OH225923 2.003 3.062 0.633 -0.0487 0.2753 0.0969 2960TIP3 H125924 2.083 3.074 0.581 0.0161 -0.4389 0.0245 2960TIP3 H225925 1.953 3.142 0.618 0.9173 1.0049 0.6224 2961TIP3 OH225926 1.076 6.093 1.470 0.1221 0.1507 0.1322 2961TIP3 H125927 1.120 6.019 1.427 -0.8269 -1.2294 1.4199 2961TIP3 H225928 1.147 6.141 1.513 0.8127 0.2942 -1.1237 2962TIP3 OH225929 2.576 3.666 0.148 0.5419 -0.3157 -0.7947 2962TIP3 H125930 2.565 3.590 0.091 0.6922 -0.5772 -0.4802 2962TIP3 H225931 2.490 3.708 0.149 0.7348 0.1065 -1.7947 2963TIP3 OH225932 6.108 3.490 6.342 -0.4878 0.3177 0.3274 2963TIP3 H125933 6.019 3.480 6.377 -0.1532 -0.3771 0.9962 2963TIP3 H225934 6.165 3.465 6.414 0.2468 0.3062 -0.2544 2964TIP3 OH225935 6.033 5.637 6.996 -0.0210 0.2026 -0.1621 2964TIP3 H125936 6.023 5.644 7.091 -0.3769 1.1532 -0.2567 2964TIP3 H225937 5.998 5.550 6.975 -0.5526 0.2460 0.5029 2965TIP3 OH225938 3.367 2.522 7.456 -0.3324 -0.7038 -0.1500 2965TIP3 H125939 3.272 2.534 7.451 -0.0802 1.4749 -1.1286 2965TIP3 H225940 3.402 2.611 7.456 1.7547 -1.4665 -0.7394 2966TIP3 OH225941 4.506 6.042 1.681 -0.2715 0.1236 -0.1852 2966TIP3 H125942 4.432 6.102 1.689 -0.4849 -0.2544 0.9364 2966TIP3 H225943 4.528 6.019 1.772 -0.2029 -1.4808 -0.5752 2967TIP3 OH225944 0.648 4.658 6.103 0.3904 -0.5711 0.4987 2967TIP3 H125945 0.573 4.694 6.055 0.9468 0.9627 0.7340 2967TIP3 H225946 0.652 4.566 6.076 -0.1105 -0.0838 -1.3654 2968TIP3 OH225947 1.366 3.445 0.560 0.2083 0.2951 0.0644 2968TIP3 H125948 1.438 3.385 0.578 -0.6136 -0.0567 2.5451 2968TIP3 H225949 1.400 3.531 0.582 -0.0208 0.1538 1.0240 2969TIP3 OH225950 2.507 5.667 0.163 0.6028 0.2853 -0.4283 2969TIP3 H125951 2.457 5.711 0.231 -0.0007 -1.3215 0.2131 2969TIP3 H225952 2.566 5.734 0.129 -0.8997 1.8178 -0.1343 2970TIP3 OH225953 3.720 2.929 1.902 0.2986 -0.2812 -0.7217 2970TIP3 H125954 3.807 2.938 1.941 -0.5311 0.2557 1.0701 2970TIP3 H225955 3.726 2.849 1.849 1.8710 -0.2381 -0.6531 2971TIP3 OH225956 4.218 5.397 0.523 -0.0101 0.2027 -0.6400 2971TIP3 H125957 4.282 5.454 0.565 1.2489 -0.7532 -1.2130 2971TIP3 H225958 4.199 5.330 0.589 -1.5838 1.2893 0.0803 2972TIP3 OH225959 4.242 2.740 7.425 -0.3901 0.0146 -0.0560 2972TIP3 H125960 4.245 2.645 7.433 -0.6920 0.0578 0.6750 2972TIP3 H225961 4.332 2.769 7.439 -0.5663 -0.0616 1.4291 2973TIP3 OH225962 2.026 5.400 1.404 0.1219 -0.1695 -0.5584 2973TIP3 H125963 2.025 5.434 1.493 1.5835 -1.1155 -0.1490 2973TIP3 H225964 1.941 5.425 1.368 -2.3855 -3.3253 2.4498 2974TIP3 OH225965 5.829 2.344 6.495 0.1370 -0.5110 0.4471 2974TIP3 H125966 5.865 2.429 6.473 0.2694 -0.6796 0.0172 2974TIP3 H225967 5.771 2.323 6.422 0.1298 -0.8034 0.5372 2975TIP3 OH225968 2.533 4.696 0.310 0.0967 -0.0192 -0.0063 2975TIP3 H125969 2.593 4.658 0.246 1.7062 0.0095 1.4009 2975TIP3 H225970 2.509 4.622 0.366 0.9016 0.4436 0.9766 2976TIP3 OH225971 2.351 4.988 1.188 -0.3420 0.2281 0.2354 2976TIP3 H125972 2.435 5.002 1.233 -0.6862 0.7728 0.7341 2976TIP3 H225973 2.343 5.063 1.128 0.9259 -1.3780 -2.0811 2977TIP3 OH225974 3.888 4.440 1.201 -0.3810 -0.2969 -0.0542 2977TIP3 H125975 3.881 4.530 1.168 1.7100 0.0168 0.2408 2977TIP3 H225976 3.930 4.392 1.130 1.6650 -0.2281 1.0480 2978TIP3 OH225977 3.893 4.405 1.585 -0.2387 -0.1410 0.3548 2978TIP3 H125978 3.981 4.411 1.621 0.7953 0.4704 -2.0974 2978TIP3 H225979 3.835 4.415 1.661 1.6997 -3.2412 2.4846 2979TIP3 OH225980 2.287 2.603 6.738 0.1328 -0.1423 -0.2480 2979TIP3 H125981 2.334 2.588 6.820 0.8055 0.0488 -0.5892 2979TIP3 H225982 2.218 2.665 6.760 -0.5541 -1.1318 0.4602 2980TIP3 OH225983 5.644 2.348 6.279 0.8323 0.0100 -0.2546 2980TIP3 H125984 5.626 2.442 6.278 -0.6547 -0.2459 -1.3598 2980TIP3 H225985 5.667 2.327 6.188 -1.6739 -1.1445 -0.6977 2981TIP3 OH225986 1.346 5.340 1.349 0.5547 -0.1508 -0.2964 2981TIP3 H125987 1.292 5.418 1.359 -2.0060 -1.8436 0.1515 2981TIP3 H225988 1.366 5.313 1.439 1.0294 -0.2792 -0.4384 2982TIP3 OH225989 2.070 1.043 7.030 -0.6354 -0.0093 -0.0394 2982TIP3 H125990 2.120 0.962 7.037 0.4320 0.4135 -2.0209 2982TIP3 H225991 2.123 1.109 7.074 -0.3194 0.0847 -0.5584 2983TIP3 OH225992 1.083 3.331 6.799 0.0316 -0.4187 0.3863 2983TIP3 H125993 1.015 3.290 6.853 -0.8287 -1.9626 -1.7290 2983TIP3 H225994 1.038 3.401 6.752 0.9619 1.4818 2.1743 2984TIP3 OH225995 1.875 2.046 1.107 0.2365 -0.1288 0.3820 2984TIP3 H125996 1.909 2.135 1.120 0.7639 -0.2909 0.1508 2984TIP3 H225997 1.859 2.013 1.195 -0.5143 0.4042 0.4475 2985TIP3 OH225998 4.069 5.847 6.441 -0.3832 0.3102 0.4693 2985TIP3 H125999 3.978 5.815 6.444 -0.4347 0.5292 2.1560 2985TIP3 H226000 4.067 5.928 6.491 0.8219 0.1417 0.8021 2986TIP3 OH226001 2.018 5.395 6.256 -0.3577 -0.2688 0.1463 2986TIP3 H126002 2.081 5.324 6.244 -0.5710 -0.6337 1.0657 2986TIP3 H226003 2.053 5.468 6.206 0.3263 -0.7516 -0.0891 2987TIP3 OH226004 1.413 1.772 6.274 -0.1944 -0.5568 -0.1036 2987TIP3 H126005 1.356 1.847 6.289 0.4238 -0.1861 0.4059 2987TIP3 H226006 1.495 1.809 6.243 -0.0601 -1.0616 -0.3702 2988TIP3 OH226007 5.410 0.790 1.512 0.0435 -0.2990 -0.6051 2988TIP3 H126008 5.320 0.757 1.512 0.0426 -0.5584 2.4707 2988TIP3 H226009 5.412 0.855 1.583 2.6562 -1.5190 0.5473 2989TIP3 OH226010 4.378 5.613 0.629 0.1745 -0.4645 -0.3013 2989TIP3 H126011 4.473 5.612 0.616 0.5910 -0.5508 2.3004 2989TIP3 H226012 4.350 5.699 0.599 1.4683 0.4762 1.0963 2990TIP3 OH226013 6.201 2.488 1.274 0.4019 -0.0420 -0.3688 2990TIP3 H126014 6.227 2.400 1.299 -3.1076 -1.4795 -1.1507 2990TIP3 H226015 6.138 2.515 1.341 0.6799 1.4568 -0.6756 2991TIP3 OH226016 4.768 3.257 1.033 0.5739 -0.1315 0.2795 2991TIP3 H126017 4.764 3.170 0.995 1.3996 0.1226 -0.4061 2991TIP3 H226018 4.758 3.317 0.959 -1.4723 0.3966 0.8918 2992TIP3 OH226019 5.207 4.868 5.678 -0.1876 -0.1304 0.2615 2992TIP3 H126020 5.252 4.918 5.610 -0.1210 -1.0603 -0.3921 2992TIP3 H226021 5.155 4.934 5.725 1.1226 0.8204 0.4498 2993TIP3 OH226022 3.618 6.082 5.795 -0.5692 0.4577 0.0077 2993TIP3 H126023 3.597 6.047 5.708 0.9977 2.1556 -1.1287 2993TIP3 H226024 3.665 6.011 5.839 -2.8865 -1.0640 0.2063 2994TIP3 OH226025 0.269 1.298 1.054 -0.0668 -0.3070 -0.5119 2994TIP3 H126026 0.242 1.384 1.020 2.7810 0.2543 -1.6100 2994TIP3 H226027 0.193 1.241 1.037 -1.3509 1.5619 -1.4121 2995TIP3 OH226028 5.501 0.522 6.388 -0.1324 0.3131 0.4138 2995TIP3 H126029 5.580 0.504 6.439 1.8871 3.0375 -1.4638 2995TIP3 H226030 5.509 0.466 6.311 1.2161 2.1256 -0.8373 2996TIP3 OH226031 2.468 2.312 1.558 0.1482 -0.2613 0.4453 2996TIP3 H126032 2.435 2.323 1.648 0.2841 -0.1629 0.4842 2996TIP3 H226033 2.390 2.320 1.503 0.3225 1.7196 0.4099 2997TIP3 OH226034 5.027 3.610 7.342 0.3253 -0.0184 0.3402 2997TIP3 H126035 4.987 3.553 7.407 2.1318 -0.0951 1.4377 2997TIP3 H226036 5.041 3.694 7.387 1.4962 -0.0377 0.0605 2998TIP3 OH226037 3.477 0.091 0.996 -0.0015 0.0401 0.3828 2998TIP3 H126038 3.486 6.485 1.004 0.1245 0.0371 0.2033 2998TIP3 H226039 3.423 0.116 1.070 -2.1719 -0.4914 -0.9358 2999TIP3 OH226040 2.214 5.133 7.049 0.3556 -0.2668 -0.0166 2999TIP3 H126041 2.245 5.117 6.960 -0.8301 1.1316 -0.7216 2999TIP3 H226042 2.293 5.159 7.097 0.9008 -0.3424 -0.8395 3000TIP3 OH226043 1.711 2.456 1.679 0.2076 0.3636 -0.3273 3000TIP3 H126044 1.700 2.540 1.724 -0.3909 0.6004 -0.8884 3000TIP3 H226045 1.631 2.408 1.699 0.5520 -0.0771 -0.0031 3001TIP3 OH226046 3.205 4.363 6.729 0.1235 -0.2199 0.1210 3001TIP3 H126047 3.223 4.331 6.818 -0.0189 0.4563 0.4003 3001TIP3 H226048 3.270 4.318 6.674 -0.3485 -1.3130 0.4261 3002TIP3 OH226049 3.019 1.585 0.359 -0.2457 -0.1017 -0.0008 3002TIP3 H126050 3.087 1.594 0.425 -1.5721 1.0791 1.2868 3002TIP3 H226051 2.937 1.590 0.408 -1.2982 1.4543 -1.7740 3003TIP3 OH226052 4.869 4.283 6.418 0.0327 -0.1591 0.3760 3003TIP3 H126053 4.891 4.341 6.491 -0.0999 -1.8676 1.8415 3003TIP3 H226054 4.916 4.202 6.437 -1.8284 -1.4450 -0.2018 3004TIP3 OH226055 4.026 0.637 0.044 0.2914 -0.4380 -0.2890 3004TIP3 H126056 4.118 0.621 0.066 0.2361 -1.6738 -0.8964 3004TIP3 H226057 3.992 0.551 0.017 -0.7352 0.2257 -1.1900 3005TIP3 OH226058 5.709 1.212 0.438 0.0160 0.1404 0.3039 3005TIP3 H126059 5.619 1.198 0.408 1.0195 -0.3147 -3.0234 3005TIP3 H226060 5.751 1.127 0.424 1.5231 1.0153 -0.7420 3006TIP3 OH226061 4.223 1.745 6.023 -0.1909 0.0984 0.4897 3006TIP3 H126062 4.189 1.700 5.946 -1.8255 -1.0722 1.8113 3006TIP3 H226063 4.185 1.832 6.019 -2.6162 -0.8269 1.3336 3007TIP3 OH226064 1.793 6.276 0.507 -0.1530 0.3870 -0.4124 3007TIP3 H126065 1.885 6.260 0.529 -0.0639 0.7352 -0.5181 3007TIP3 H226066 1.743 6.233 0.576 0.0085 -1.9986 -1.6814 3008TIP3 OH226067 0.077 1.194 5.433 -0.0582 0.3656 -0.2084 3008TIP3 H126068 0.086 1.117 5.488 -0.0368 0.6808 0.2333 3008TIP3 H226069 0.109 1.267 5.487 -0.2575 0.7108 -0.5472 3009TIP3 OH226070 3.373 1.729 6.563 -0.0902 -0.0477 0.3804 3009TIP3 H126071 3.342 1.785 6.634 1.0230 -0.9675 1.6406 3009TIP3 H226072 3.468 1.741 6.563 -0.0210 -0.4709 -0.6260 3010TIP3 OH226073 5.918 4.395 5.256 0.1491 0.1468 0.1663 3010TIP3 H126074 5.861 4.350 5.318 -1.1770 1.5047 -0.0178 3010TIP3 H226075 5.900 4.352 5.172 -1.0347 0.9239 0.0080 3011TIP3 OH226076 5.883 4.821 0.384 -0.5228 -0.2286 0.1554 3011TIP3 H126077 5.825 4.861 0.448 0.1150 1.4458 -0.2493 3011TIP3 H226078 5.971 4.845 0.413 -0.2365 1.0705 -1.5889 3012TIP3 OH226079 4.538 1.270 6.200 0.1848 0.3936 0.0483 3012TIP3 H126080 4.472 1.282 6.269 -2.7383 0.7460 -2.5591 3012TIP3 H226081 4.488 1.234 6.126 2.8571 1.1726 -2.2918 3013TIP3 OH226082 5.138 1.757 0.096 0.1598 -0.3609 0.7394 3013TIP3 H126083 5.063 1.709 0.061 -0.1262 0.4255 0.2407 3013TIP3 H226084 5.211 1.696 0.090 0.4218 0.0555 -2.4262 3014TIP3 OH226085 2.394 2.542 5.913 1.0469 0.0080 0.0491 3014TIP3 H126086 2.350 2.529 5.997 1.6047 -0.3111 0.2965 3014TIP3 H226087 2.392 2.456 5.872 0.2945 0.2790 -0.5114 3015TIP3 OH226088 2.602 4.012 5.772 -0.3787 -0.6846 -0.0085 3015TIP3 H126089 2.646 3.942 5.724 -0.1143 -1.2241 0.9801 3015TIP3 H226090 2.523 4.030 5.721 -0.6708 -2.0035 -0.0682 3016TIP3 OH226091 6.425 1.290 1.902 0.8961 0.2061 0.6743 3016TIP3 H126092 6.446 1.382 1.918 -0.9992 0.4969 1.7905 3016TIP3 H226093 0.018 1.243 1.918 1.5232 1.5537 1.5367 3017TIP3 OH226094 5.745 4.276 5.458 0.3879 0.1336 0.0233 3017TIP3 H126095 5.782 4.210 5.516 0.5550 -1.1632 -1.4885 3017TIP3 H226096 5.650 4.262 5.462 0.4943 -1.2817 -1.4546 3018TIP3 OH226097 3.932 2.826 5.711 0.5915 0.7234 -0.8375 3018TIP3 H126098 3.947 2.894 5.645 -0.3229 3.0257 1.1775 3018TIP3 H226099 3.904 2.874 5.789 3.1160 -1.6726 1.8021 3019TIP3 OH226100 4.192 6.062 6.187 0.1213 -0.2143 0.0140 3019TIP3 H126101 4.281 6.090 6.168 0.2021 -0.8306 -0.5683 3019TIP3 H226102 4.184 6.069 6.282 0.1210 1.7529 -0.0954 3020TIP3 OH226103 3.993 4.642 1.036 0.4141 -0.7022 -0.1112 3020TIP3 H126104 3.960 4.722 0.995 -1.5501 -0.1816 2.2734 3020TIP3 H226105 4.045 4.673 1.110 2.0837 -1.6533 -0.8214 3021TIP3 OH226106 4.006 4.975 6.499 0.0794 0.4512 0.3635 3021TIP3 H126107 3.964 4.891 6.480 -0.8880 0.8524 0.6766 3021TIP3 H226108 4.037 5.005 6.413 0.0302 -0.0165 0.1772 3022TIP3 OH226109 4.204 3.112 0.262 -0.1659 0.4930 0.0797 3022TIP3 H126110 4.197 3.156 0.177 -0.4068 -1.8681 -1.2063 3022TIP3 H226111 4.286 3.145 0.299 0.7297 0.4678 -1.7756 3023TIP3 OH226112 2.178 2.155 5.858 0.1737 -0.1842 -0.0045 3023TIP3 H126113 2.170 2.141 5.763 -3.1794 0.3847 0.0694 3023TIP3 H226114 2.142 2.075 5.897 1.9557 -0.6153 0.8936 3024TIP3 OH226115 0.002 3.727 1.702 0.2933 -0.1580 0.2544 3024TIP3 H126116 6.485 3.701 1.794 -0.4224 1.0050 0.5626 3024TIP3 H226117 6.415 3.687 1.661 -0.5371 0.9699 0.6270 3025TIP3 OH226118 2.727 5.191 6.695 -0.3722 0.0002 0.1135 3025TIP3 H126119 2.819 5.206 6.674 -0.6030 -0.9113 -1.7064 3025TIP3 H226120 2.713 5.098 6.679 -1.8260 0.3127 -0.5545 3026TIP3 OH226121 2.799 5.977 7.158 0.3596 0.4291 0.3845 3026TIP3 H126122 2.768 6.014 7.076 2.5469 1.7991 0.0894 3026TIP3 H226123 2.816 5.885 7.138 -3.7304 -0.5891 0.7242 3027TIP3 OH226124 2.646 2.067 6.146 0.6544 0.4499 -0.1753 3027TIP3 H126125 2.563 2.088 6.103 1.0819 -0.2101 -1.3812 3027TIP3 H226126 2.705 2.044 6.074 1.6783 0.2134 0.7107 3028TIP3 OH226127 3.481 0.241 0.316 -0.1603 -0.0647 -0.2117 3028TIP3 H126128 3.429 0.162 0.302 0.6558 -0.7910 0.7016 3028TIP3 H226129 3.447 0.278 0.398 1.3382 -1.0902 0.9456 3029TIP3 OH226130 6.187 1.447 5.451 0.4743 -0.3116 0.7710 3029TIP3 H126131 6.186 1.353 5.432 -2.2731 -0.1891 -0.1012 3029TIP3 H226132 6.263 1.480 5.404 -0.8221 -1.5223 -2.4673 3030TIP3 OH226133 1.269 1.452 1.198 -0.4249 0.7426 -0.0892 3030TIP3 H126134 1.308 1.433 1.112 0.2492 -1.9210 0.7119 3030TIP3 H226135 1.183 1.489 1.177 0.9754 3.3889 -1.8696 3031TIP3 OH226136 1.348 5.704 6.779 -0.0293 0.4334 0.0482 3031TIP3 H126137 1.381 5.722 6.691 1.2797 0.0335 0.4353 3031TIP3 H226138 1.375 5.780 6.831 -0.9246 0.7378 0.0861 3032TIP3 OH226139 4.810 3.205 0.124 0.5453 -0.2246 -0.4809 3032TIP3 H126140 4.847 3.157 0.051 -0.3345 -0.4809 -0.7763 3032TIP3 H226141 4.751 3.142 0.167 -1.0603 0.7030 -1.2104 3033TIP3 OH226142 5.633 6.417 6.175 -0.3363 0.4693 -0.3280 3033TIP3 H126143 5.613 6.405 6.268 3.2682 -0.7202 0.4360 3033TIP3 H226144 5.569 6.482 6.145 -4.4607 -2.1494 1.8133 3034TIP3 OH226145 4.468 1.316 1.132 -0.0964 0.5646 0.0858 3034TIP3 H126146 4.419 1.239 1.104 -0.1310 1.1832 -1.6502 3034TIP3 H226147 4.509 1.349 1.052 4.0534 -0.4805 1.5181 3035TIP3 OH226148 2.972 5.886 0.149 0.7874 0.5438 -0.0103 3035TIP3 H126149 3.044 5.930 0.193 1.2058 -0.7211 0.6160 3035TIP3 H226150 2.943 5.819 0.211 -1.1306 1.2136 -0.1276 3036TIP3 OH226151 5.920 3.594 6.710 0.0843 0.3761 0.7649 3036TIP3 H126152 5.939 3.545 6.790 1.3206 -1.8545 -0.7877 3036TIP3 H226153 5.873 3.672 6.740 1.0584 -0.0463 3.6942 3037TIP3 OH226154 5.583 4.409 5.826 -0.0410 0.5255 0.3323 3037TIP3 H126155 5.492 4.385 5.805 0.5217 -1.2419 -0.2385 3037TIP3 H226156 5.632 4.387 5.747 0.8640 1.7616 0.5200 3038TIP3 OH226157 6.424 1.652 5.954 0.3873 0.3590 0.0166 3038TIP3 H126158 6.448 1.577 5.899 -1.1254 0.2294 -0.5244 3038TIP3 H226159 6.378 1.710 5.894 0.4427 1.1404 0.7286 3039TIP3 OH226160 2.569 0.159 0.723 -0.2670 0.3099 0.0652 3039TIP3 H126161 2.552 0.239 0.673 -0.8240 1.3324 1.8027 3039TIP3 H226162 2.665 0.150 0.723 -0.0980 1.7681 0.9514 3040TIP3 OH226163 6.430 4.747 7.339 -0.4155 0.4278 -0.2069 3040TIP3 H126164 6.446 4.668 7.286 1.8732 0.6668 0.0112 3040TIP3 H226165 6.432 4.818 7.275 0.0294 0.5216 -0.0876 3041TIP3 OH226166 1.483 5.099 0.670 0.2632 -0.0712 0.3235 3041TIP3 H126167 1.438 5.179 0.646 2.1810 1.0147 0.1750 3041TIP3 H226168 1.506 5.058 0.587 1.6559 0.6480 0.3215 3042TIP3 OH226169 5.925 1.865 5.574 -0.5877 -0.3675 0.2873 3042TIP3 H126170 5.937 1.791 5.515 1.7040 0.5250 -0.4952 3042TIP3 H226171 5.880 1.829 5.650 1.7901 -2.9689 0.6207 3043TIP3 OH226172 5.933 2.127 5.633 0.0671 0.5775 -0.6352 3043TIP3 H126173 5.856 2.138 5.577 -1.0949 0.2875 0.8550 3043TIP3 H226174 5.958 2.036 5.621 -0.5651 0.3432 -0.2159 3044TIP3 OH226175 1.894 0.414 0.002 -0.3901 -0.0459 -0.2658 3044TIP3 H126176 1.931 0.383 0.085 -2.6782 3.2068 2.2584 3044TIP3 H226177 1.827 0.350 7.505 -1.8924 0.5163 2.2491 3045TIP3 OH226178 5.875 2.540 1.241 0.5341 -0.4429 -1.0885 3045TIP3 H126179 5.805 2.587 1.286 0.4266 0.0743 -1.7825 3045TIP3 H226180 5.891 2.463 1.296 0.1910 0.0072 -0.3387 3046TIP3 OH226181 3.383 5.091 6.759 -0.4024 -0.4747 -0.5362 3046TIP3 H126182 3.329 5.122 6.686 -1.9616 -1.0826 0.3119 3046TIP3 H226183 3.357 5.000 6.770 -0.8366 -0.1639 1.3119 3047TIP3 OH226184 2.841 1.143 0.136 0.0814 -0.2788 0.3913 3047TIP3 H126185 2.889 1.123 0.056 0.5158 0.0424 0.5608 3047TIP3 H226186 2.788 1.065 0.154 0.7256 -0.7386 0.3259 3048TIP3 OH226187 3.275 5.215 0.833 -0.0263 -0.0847 -0.2338 3048TIP3 H126188 3.366 5.195 0.855 0.1466 0.7699 -0.1167 3048TIP3 H226189 3.268 5.194 0.740 -0.0912 -1.4313 0.0624 3049TIP3 OH226190 6.430 1.420 6.682 0.0500 -0.8758 -0.2856 3049TIP3 H126191 6.439 1.357 6.754 0.3738 -0.7509 -0.2149 3049TIP3 H226192 6.473 1.499 6.714 2.1654 -1.4754 -1.4061 3050TIP3 OH226193 1.741 0.993 0.139 -0.2440 0.1775 -0.0937 3050TIP3 H126194 1.716 1.024 0.052 -1.5471 -1.3133 -0.2912 3050TIP3 H226195 1.833 0.969 0.130 -0.8438 -1.8959 -1.7176 3051TIP3 OH226196 4.724 1.117 6.342 0.6346 0.2987 -0.5857 3051TIP3 H126197 4.657 1.150 6.282 0.8428 0.0633 -0.9507 3051TIP3 H226198 4.796 1.178 6.335 0.6739 0.2502 -0.6064 3052TIP3 OH226199 3.233 3.765 6.685 -0.2063 0.3955 0.0809 3052TIP3 H126200 3.162 3.751 6.622 0.1943 -0.1069 -0.2690 3052TIP3 H226201 3.193 3.745 6.770 -0.3834 -0.2855 -0.1519 3053TIP3 OH226202 5.609 3.623 0.263 0.0962 1.7226 0.0149 3053TIP3 H126203 5.681 3.560 0.252 -2.3101 -1.0998 -1.2945 3053TIP3 H226204 5.617 3.653 0.353 1.7859 0.0352 0.5097 3054TIP3 OH226205 2.990 1.000 1.587 -0.6656 0.3616 0.0349 3054TIP3 H126206 3.035 0.998 1.671 0.3146 0.0812 -0.4877 3054TIP3 H226207 3.030 0.929 1.537 -0.4185 1.2735 -1.0883 3055TIP3 OH226208 0.506 4.372 1.584 -0.3272 -0.4028 -0.7728 3055TIP3 H126209 0.495 4.287 1.628 0.5509 -1.0531 -1.7534 3055TIP3 H226210 0.549 4.427 1.650 0.1416 -1.0810 -0.4849 3056TIP3 OH226211 0.572 0.437 6.750 0.3486 0.5313 0.2918 3056TIP3 H126212 0.615 0.406 6.670 -0.0185 3.6092 -1.2581 3056TIP3 H226213 0.637 0.493 6.792 -0.5847 1.6030 0.3523 3057TIP3 OH226214 4.164 0.197 0.609 0.6206 -0.3289 1.1964 3057TIP3 H126215 4.165 0.288 0.638 -0.9265 -0.5555 2.0437 3057TIP3 H226216 4.072 0.172 0.609 1.0503 -2.0740 1.5958 3058TIP3 OH226217 5.438 6.186 1.494 0.0082 -0.2486 0.5203 3058TIP3 H126218 5.529 6.171 1.470 0.3540 0.2045 1.5062 3058TIP3 H226219 5.422 6.126 1.567 0.4924 1.8155 2.4470 3059TIP3 OH226220 3.388 3.372 5.716 -0.1259 0.4018 -0.2074 3059TIP3 H126221 3.467 3.425 5.711 0.4617 -0.4316 -0.0542 3059TIP3 H226222 3.377 3.337 5.627 1.7544 -2.3398 0.4936 3060TIP3 OH226223 3.764 3.201 0.375 -0.0917 0.3157 0.4005 3060TIP3 H126224 3.817 3.281 0.374 0.6574 -0.1724 -1.4317 3060TIP3 H226225 3.820 3.134 0.336 -0.9971 -0.9452 1.1895 3061TIP3 OH226226 1.624 3.194 7.413 -0.6193 0.1027 0.5340 3061TIP3 H126227 1.547 3.248 7.390 0.1001 0.6123 -0.8158 3061TIP3 H226228 1.608 3.166 7.503 -1.7014 1.4109 0.7822 3062TIP3 OH226229 5.333 2.588 0.005 -0.4475 -0.3399 0.6184 3062TIP3 H126230 5.421 2.562 0.032 0.7202 -0.1740 -2.5722 3062TIP3 H226231 5.287 2.506 7.516 0.0732 -0.5033 -0.1836 3063TIP3 OH226232 0.093 2.488 1.798 -0.2201 0.5181 0.1295 3063TIP3 H126233 0.177 2.517 1.834 -1.0225 2.6096 0.4416 3063TIP3 H226234 0.059 2.427 1.864 0.7126 0.1990 0.3354 3064TIP3 OH226235 0.970 3.269 1.161 0.7952 0.2818 -0.3304 3064TIP3 H126236 0.929 3.219 1.090 -0.4272 1.1587 -0.2898 3064TIP3 H226237 0.898 3.322 1.196 1.2276 -0.6057 2.0021 3065TIP3 OH226238 5.211 4.074 0.578 0.2022 -0.3233 -0.0202 3065TIP3 H126239 5.151 4.077 0.652 -1.3796 1.0362 -1.2921 3065TIP3 H226240 5.217 3.981 0.556 0.0717 -0.6648 1.2909 3066TIP3 OH226241 2.633 5.479 0.893 0.4467 -0.3089 -0.0277 3066TIP3 H126242 2.622 5.541 0.966 -0.8960 -1.5596 0.8777 3066TIP3 H226243 2.575 5.512 0.825 -0.6932 -0.8551 0.6619 3067TIP3 OH226244 6.048 6.393 6.314 0.4817 0.0819 -0.4092 3067TIP3 H126245 6.139 6.379 6.287 0.4470 2.2800 -1.9502 3067TIP3 H226246 6.052 6.401 6.409 1.8539 -0.1434 -0.4225 3068TIP3 OH226247 5.348 0.871 6.358 0.6365 -0.3598 -0.1903 3068TIP3 H126248 5.326 0.829 6.441 0.9701 -0.1934 -0.0171 3068TIP3 H226249 5.417 0.816 6.320 0.2472 -0.6260 -0.5183 3069TIP3 OH226250 5.716 3.975 1.032 -0.1493 0.4633 -0.4130 3069TIP3 H126251 5.662 3.939 1.102 -0.4982 -0.7741 -1.2742 3069TIP3 H226252 5.796 3.923 1.034 -0.4507 -0.0726 -1.3499 3070TIP3 OH226253 5.964 5.452 5.599 0.0534 0.2303 0.7143 3070TIP3 H126254 5.970 5.509 5.522 0.3517 -1.6072 -0.6947 3070TIP3 H226255 6.016 5.375 5.576 -0.4896 -0.7108 2.4603 3071TIP3 OH226256 0.096 2.791 0.568 0.0319 -0.2871 -0.6542 3071TIP3 H126257 0.017 2.827 0.528 -0.1544 1.1704 0.8849 3071TIP3 H226258 0.063 2.726 0.631 0.2402 -1.4685 -1.7148 3072TIP3 OH226259 2.481 4.666 5.556 0.5323 -0.5444 0.3795 3072TIP3 H126260 2.492 4.634 5.466 1.2573 -1.0781 0.6556 3072TIP3 H226261 2.435 4.750 5.545 -1.3127 -1.5765 -0.3492 3073TIP3 OH226262 5.381 5.138 6.640 0.6005 -0.1150 0.2189 3073TIP3 H126263 5.352 5.074 6.575 -0.1398 0.0199 0.4161 3073TIP3 H226264 5.410 5.213 6.588 -0.4849 0.2012 0.0463 3074TIP3 OH226265 0.263 2.448 1.263 -0.3480 0.5047 -0.0119 3074TIP3 H126266 0.357 2.431 1.259 -0.4178 0.3496 -1.4853 3074TIP3 H226267 0.227 2.372 1.308 0.4863 1.8483 3.2199 3075TIP3 OH226268 5.523 3.258 6.257 -0.3839 0.1085 0.6095 3075TIP3 H126269 5.551 3.250 6.348 -0.9226 0.0230 0.7731 3075TIP3 H226270 5.448 3.199 6.250 -0.3801 0.1562 0.1218 3076TIP3 OH226271 3.045 4.590 0.820 -0.1009 0.1541 0.6915 3076TIP3 H126272 3.043 4.553 0.909 0.2874 -1.5394 0.0281 3076TIP3 H226273 2.968 4.552 0.777 -1.0213 1.9662 0.6400 3077TIP3 OH226274 6.214 4.239 6.971 -0.1585 -0.2585 -0.7625 3077TIP3 H126275 6.290 4.238 6.913 1.2064 0.0805 0.9398 3077TIP3 H226276 6.162 4.313 6.940 2.4024 2.3375 0.6258 3078TIP3 OH226277 5.567 0.980 0.898 -0.3189 0.0924 -0.1499 3078TIP3 H126278 5.596 1.017 0.815 -0.8610 0.5454 -0.1458 3078TIP3 H226279 5.646 0.940 0.935 -0.2814 -0.9318 -1.2965 3079TIP3 OH226280 1.186 5.973 6.649 -0.0669 0.3323 -0.3204 3079TIP3 H126281 1.245 5.999 6.719 0.1995 -1.1897 0.0548 3079TIP3 H226282 1.124 5.912 6.690 -0.3834 0.0100 -1.2357 3080TIP3 OH226283 2.025 6.043 6.634 0.2236 0.1982 0.3447 3080TIP3 H126284 2.018 6.137 6.646 0.2425 0.2200 0.1841 3080TIP3 H226285 1.981 6.025 6.551 1.4173 0.2504 -0.3172 3081TIP3 OH226286 0.164 4.869 5.087 -0.3166 0.3667 -0.2963 3081TIP3 H126287 0.231 4.873 5.156 0.3880 0.7468 -0.9836 3081TIP3 H226288 0.087 4.908 5.126 -0.0570 0.1738 0.4252 3082TIP3 OH226289 2.314 4.237 0.745 -0.3160 0.2263 -0.3037 3082TIP3 H126290 2.310 4.330 0.723 0.6713 0.5898 0.8930 3082TIP3 H226291 2.279 4.232 0.834 0.3873 -0.4187 -0.0505 3083TIP3 OH226292 4.346 3.342 6.859 0.6278 0.2646 0.2651 3083TIP3 H126293 4.405 3.306 6.924 1.4435 0.4538 -0.3579 3083TIP3 H226294 4.383 3.428 6.837 -0.3553 0.7729 0.5011 3084TIP3 OH226295 4.079 1.795 1.155 0.1762 0.0422 0.4115 3084TIP3 H126296 4.097 1.761 1.067 0.0240 -0.7973 0.6947 3084TIP3 H226297 4.032 1.877 1.140 -0.5145 -0.4691 -0.2855 3085TIP3 OH226298 0.858 1.145 0.438 0.1510 -0.7550 0.2977 3085TIP3 H126299 0.871 1.193 0.519 1.4751 -0.3075 -0.1518 3085TIP3 H226300 0.816 1.208 0.379 -0.5168 -0.9787 0.5350 3086TIP3 OH226301 0.217 1.874 1.950 0.1102 -0.4491 -0.2232 3086TIP3 H126302 0.123 1.858 1.963 -0.0358 -0.7256 -1.4502 3086TIP3 H226303 0.242 1.812 1.881 1.0351 0.1146 -0.4108 3087TIP3 OH226304 3.095 6.317 0.979 0.4038 0.1300 0.1057 3087TIP3 H126305 3.099 6.274 1.065 -1.5859 -1.8610 -0.6998 3087TIP3 H226306 3.029 6.385 0.990 0.6778 0.3643 0.3289 3088TIP3 OH226307 0.870 5.388 5.634 -0.4197 0.4034 0.1692 3088TIP3 H126308 0.780 5.369 5.662 -0.5146 0.0631 -0.3487 3088TIP3 H226309 0.867 5.381 5.539 -0.4819 3.1713 -0.0949 3089TIP3 OH226310 1.124 6.011 0.075 -0.7919 -0.8771 -0.1160 3089TIP3 H126311 1.194 5.952 0.048 3.0682 2.1698 2.0710 3089TIP3 H226312 1.106 5.987 0.166 2.1622 2.0480 1.4451 3090TIP3 OH226313 4.156 3.847 0.515 -0.1161 -0.6177 -0.5071 3090TIP3 H126314 4.179 3.754 0.510 -0.5311 -0.7373 -0.3110 3090TIP3 H226315 4.093 3.851 0.587 1.0393 0.0533 0.4896 3091TIP3 OH226316 2.734 2.333 0.564 -0.2009 0.3372 0.7147 3091TIP3 H126317 2.791 2.325 0.641 -1.0994 0.0061 1.3614 3091TIP3 H226318 2.645 2.330 0.600 -0.6315 1.4764 -0.2088 3092TIP3 OH226319 6.070 3.183 7.297 -0.6057 -0.7574 0.9917 3092TIP3 H126320 6.095 3.269 7.264 0.3888 -0.7559 1.6856 3092TIP3 H226321 6.015 3.145 7.228 -0.0916 -0.0372 0.1668 3093TIP3 OH226322 4.239 2.948 0.839 -0.4581 0.0125 0.4327 3093TIP3 H126323 4.225 2.854 0.828 -2.0935 0.3764 -1.0437 3093TIP3 H226324 4.199 2.988 0.761 1.6392 1.8484 0.1884 3094TIP3 OH226325 0.521 1.969 5.613 -0.0820 -0.4903 -0.3090 3094TIP3 H126326 0.561 2.022 5.543 0.1964 -0.6765 -0.2939 3094TIP3 H226327 0.596 1.937 5.663 -0.2989 -0.0126 0.3295 3095TIP3 OH226328 1.418 0.043 0.729 -0.6300 -0.5182 0.1429 3095TIP3 H126329 1.383 0.124 0.766 0.9440 0.3888 -0.2560 3095TIP3 H226330 1.423 6.471 0.802 -2.6092 -0.5683 0.2846 3096TIP3 OH226331 2.473 2.717 5.693 0.2409 -0.1850 0.0437 3096TIP3 H126332 2.445 2.670 5.614 -0.6701 0.1932 0.1299 3096TIP3 H226333 2.431 2.669 5.765 -1.9010 1.5304 0.0541 3097TIP3 OH226334 2.517 0.761 0.321 0.4953 0.2191 0.2586 3097TIP3 H126335 2.424 0.749 0.342 0.9540 -0.7275 1.9250 3097TIP3 H226336 2.563 0.710 0.388 2.2292 0.8497 -0.4127 3098TIP3 OH226337 5.298 3.516 2.057 0.2132 -0.1523 0.0145 3098TIP3 H126338 5.351 3.439 2.078 2.3260 1.5585 1.3344 3098TIP3 H226339 5.351 3.565 1.995 0.1806 1.5660 1.2786 3099TIP3 OH226340 0.244 0.967 6.903 0.9281 0.1463 0.8008 3099TIP3 H126341 0.336 0.963 6.877 0.6641 0.0315 -0.1664 3099TIP3 H226342 0.213 0.877 6.897 0.2569 0.4407 -0.8524 3100TIP3 OH226343 2.075 5.982 7.176 -0.0745 0.2030 -0.2742 3100TIP3 H126344 2.075 5.887 7.165 -0.3966 0.1641 0.0580 3100TIP3 H226345 2.161 6.001 7.215 0.5313 0.2001 -1.5607 3101TIP3 OH226346 1.479 4.528 5.341 0.2699 0.4566 -0.1491 3101TIP3 H126347 1.507 4.437 5.344 0.0225 0.3881 0.2341 3101TIP3 H226348 1.556 4.576 5.311 0.5655 0.1843 0.1580 3102TIP3 OH226349 5.718 5.208 1.423 -0.0527 -0.3349 0.2628 3102TIP3 H126350 5.668 5.154 1.484 -0.1729 0.1611 0.6020 3102TIP3 H226351 5.747 5.283 1.474 0.2294 -0.1389 -0.1754 3103TIP3 OH226352 3.776 4.440 1.827 0.2428 -0.4367 -0.2685 3103TIP3 H126353 3.828 4.403 1.898 0.3527 -2.1729 -1.1988 3103TIP3 H226354 3.786 4.535 1.837 1.7525 -0.6772 0.8989 3104TIP3 OH226355 4.528 2.349 0.210 -0.2738 0.2733 0.6119 3104TIP3 H126356 4.536 2.254 0.208 -3.0968 -0.0485 0.3052 3104TIP3 H226357 4.521 2.371 0.302 -0.9792 0.0121 0.6247 3105TIP3 OH226358 6.124 5.015 7.503 0.0968 -0.0201 0.2081 3105TIP3 H126359 6.182 4.972 0.041 1.7663 0.4065 -1.0019 3105TIP3 H226360 6.050 5.045 0.031 1.6699 0.7493 2.0651 3106TIP3 OH226361 6.226 4.836 5.296 0.3076 0.1094 0.0407 3106TIP3 H126362 6.197 4.749 5.327 -0.0316 -0.2310 -1.1678 3106TIP3 H226363 6.146 4.888 5.293 0.2080 -0.0882 -0.9593 3107TIP3 OH226364 1.016 4.528 1.082 -0.6291 -0.2299 -0.0957 3107TIP3 H126365 0.932 4.568 1.061 -1.2454 -1.3692 0.0956 3107TIP3 H226366 1.013 4.442 1.040 0.4501 -0.2930 -0.0857 3108TIP3 OH226367 2.356 0.428 6.133 0.1753 -0.0338 0.0518 3108TIP3 H126368 2.325 0.388 6.214 0.0419 -1.0754 -0.4977 3108TIP3 H226369 2.344 0.360 6.066 2.3512 -0.0218 -0.4486 3109TIP3 OH226370 2.072 4.756 5.880 -0.1133 0.0527 -0.2087 3109TIP3 H126371 2.014 4.691 5.919 0.7236 -0.0889 0.8449 3109TIP3 H226372 2.044 4.839 5.919 -1.6344 0.4967 -2.0627 3110TIP3 OH226373 4.249 1.574 0.174 0.2413 -0.1933 -0.2466 3110TIP3 H126374 4.235 1.627 0.252 -0.2208 -0.2757 -0.2676 3110TIP3 H226375 4.292 1.495 0.206 0.7074 0.0840 -0.1807 3111TIP3 OH226376 2.582 5.849 0.771 0.5666 -0.3271 -0.2003 3111TIP3 H126377 2.541 5.930 0.801 -0.5874 -0.6347 -0.8692 3111TIP3 H226378 2.676 5.865 0.780 0.4559 1.7470 -1.8803 3112TIP3 OH226379 0.733 6.451 5.745 -0.3265 0.2346 -0.3392 3112TIP3 H126380 0.782 6.398 5.683 -0.8524 -1.2894 0.5013 3112TIP3 H226381 0.647 6.409 5.752 0.0860 -0.3866 2.2451 3113TIP3 OH226382 2.651 1.400 5.967 -0.7668 0.2962 0.1989 3113TIP3 H126383 2.565 1.367 5.942 -1.0465 -0.1043 1.6209 3113TIP3 H226384 2.654 1.488 5.929 -1.0115 -0.3668 -1.4909 3114TIP3 OH226385 3.170 6.375 6.934 -0.0574 -0.1717 -0.2540 3114TIP3 H126386 3.141 6.365 6.843 0.8169 -1.7100 -0.4064 3114TIP3 H226387 3.175 6.470 6.947 -2.2825 0.1175 -1.0947 3115TIP3 OH226388 1.234 3.214 1.104 0.7023 0.4187 -0.7598 3115TIP3 H126389 1.225 3.130 1.059 -1.1211 1.0303 -1.6540 3115TIP3 H226390 1.144 3.237 1.129 1.4836 0.8781 1.8088 3116TIP3 OH226391 5.304 2.639 0.731 0.1344 0.6426 0.4118 3116TIP3 H126392 5.378 2.699 0.743 -0.3885 1.3407 0.1980 3116TIP3 H226393 5.335 2.556 0.767 0.4815 1.3211 1.7347 3117TIP3 OH226394 4.019 3.292 5.794 -0.3706 0.1304 0.0545 3117TIP3 H126395 4.047 3.206 5.765 0.4152 -0.2008 1.7171 3117TIP3 H226396 3.954 3.275 5.863 -2.7480 0.8906 -1.8453 3118TIP3 OH226397 6.176 2.124 6.688 0.1263 0.1355 -0.6678 3118TIP3 H126398 6.115 2.078 6.744 -0.6078 1.1715 -0.5882 3118TIP3 H226399 6.133 2.129 6.603 -0.8158 2.5379 -0.1377 3119TIP3 OH226400 5.949 2.593 7.047 -0.1850 -0.2312 -0.0956 3119TIP3 H126401 5.979 2.526 7.109 -0.2392 -2.3943 -2.2271 3119TIP3 H226402 6.004 2.580 6.970 -1.5622 0.8259 -1.3143 3120TIP3 OH226403 0.940 0.454 0.837 -0.0373 -0.5688 -0.0331 3120TIP3 H126404 0.974 0.374 0.796 1.0629 -0.3415 0.3906 3120TIP3 H226405 1.018 0.499 0.869 -0.5647 1.0756 -0.9656 3121TIP3 OH226406 0.518 5.751 0.291 0.1758 0.3391 0.0552 3121TIP3 H126407 0.504 5.841 0.262 1.3989 -0.1902 -2.4553 3121TIP3 H226408 0.447 5.702 0.250 0.1926 -0.0323 0.4629 3122TIP3 OH226409 5.736 1.565 7.235 0.0276 -1.1332 -0.2384 3122TIP3 H126410 5.787 1.636 7.274 -0.2305 -0.1192 -1.6493 3122TIP3 H226411 5.799 1.494 7.224 0.3397 -1.0759 1.0246 3123TIP3 OH226412 6.332 0.663 2.302 -0.1549 0.5094 0.6156 3123TIP3 H126413 6.408 0.717 2.281 1.4670 -1.7427 0.3710 3123TIP3 H226414 6.275 0.672 2.226 -0.6310 2.9042 1.1608 3124TIP3 OH226415 6.014 2.103 7.430 -0.3281 0.7114 0.2857 3124TIP3 H126416 6.058 2.187 7.440 -0.1950 0.7288 -0.4140 3124TIP3 H226417 6.081 2.038 7.454 -0.9236 0.8315 2.5015 3125TIP3 OH226418 1.657 6.230 0.734 0.0261 -0.0246 -0.2445 3125TIP3 H126419 1.590 6.271 0.789 -0.2844 -0.0529 -0.5912 3125TIP3 H226420 1.734 6.224 0.790 -0.4881 -0.7038 0.4215 3126TIP3 OH226421 4.244 3.203 5.599 -0.0458 0.1458 -0.0870 3126TIP3 H126422 4.337 3.202 5.621 0.3274 0.2375 -1.5866 3126TIP3 H226423 4.228 3.290 5.563 -0.4129 -0.3089 -1.0412 3127TIP3 OH226424 4.511 0.365 0.763 0.1335 0.2026 0.0019 3127TIP3 H126425 4.499 0.392 0.672 1.7515 0.5041 -0.1649 3127TIP3 H226426 4.583 0.302 0.759 -0.3621 -0.4431 0.9847 3128TIP3 OH226427 5.140 4.091 7.457 0.3368 -0.1474 -0.1032 3128TIP3 H126428 5.161 4.152 0.003 0.4433 -0.4386 0.1151 3128TIP3 H226429 5.044 4.092 7.452 0.3401 0.1158 -0.1707 3129TIP3 OH226430 5.024 6.395 1.183 -0.5476 -0.3245 0.4832 3129TIP3 H126431 5.020 6.313 1.133 -2.4613 -0.8978 1.4771 3129TIP3 H226432 5.083 6.376 1.256 0.8333 -0.0476 -0.5226 3130TIP3 OH226433 4.917 1.276 1.448 -0.5594 -0.2283 0.0717 3130TIP3 H126434 4.918 1.327 1.529 1.6842 -0.0084 -0.0563 3130TIP3 H226435 4.832 1.298 1.408 0.2152 3.3881 0.0442 3131TIP3 OH226436 0.490 1.571 6.698 0.1080 0.2350 -0.2599 3131TIP3 H126437 0.440 1.557 6.779 1.0265 0.0660 0.2940 3131TIP3 H226438 0.452 1.509 6.636 0.2364 -0.5534 0.4263 3132TIP3 OH226439 4.726 2.296 7.286 0.0464 -0.5993 0.0196 3132TIP3 H126440 4.733 2.202 7.301 -0.0519 -0.6429 -0.2043 3132TIP3 H226441 4.816 2.328 7.296 0.4098 -0.9821 -1.6752 3133TIP3 OH226442 5.314 0.646 6.554 -0.2038 -0.5265 -0.1483 3133TIP3 H126443 5.390 0.623 6.501 -0.0814 -0.4226 -0.0211 3133TIP3 H226444 5.252 0.575 6.541 -0.2661 -0.3927 -0.6063 3134TIP3 OH226445 4.575 1.548 6.338 0.4281 0.3013 -0.2154 3134TIP3 H126446 4.650 1.498 6.303 0.8297 0.5762 0.2382 3134TIP3 H226447 4.502 1.523 6.282 1.0879 0.8676 -1.3809 3135TIP3 OH226448 1.628 4.799 1.301 -0.5307 -0.9906 -0.5041 3135TIP3 H126449 1.538 4.766 1.299 -1.4897 0.6884 3.6612 3135TIP3 H226450 1.624 4.884 1.257 -0.8660 -1.1389 -0.7617 3136TIP3 OH226451 2.300 3.676 6.662 0.0300 -0.2988 0.5131 3136TIP3 H126452 2.220 3.631 6.634 -0.2501 -1.0290 2.3141 3136TIP3 H226453 2.308 3.751 6.603 -1.5798 -0.6363 -0.1827 3137TIP3 OH226454 0.378 0.466 0.985 -0.0414 0.0564 -0.0511 3137TIP3 H126455 0.292 0.500 1.010 -0.3843 -2.4868 2.7922 3137TIP3 H226456 0.428 0.462 1.066 1.5332 -1.7902 -1.0226 3138TIP3 OH226457 6.466 0.564 1.135 -0.6065 0.0917 0.2887 3138TIP3 H126458 0.005 0.609 1.056 -2.4901 0.5725 -0.1577 3138TIP3 H226459 0.058 0.539 1.179 0.5089 -0.6268 -2.0314 3139TIP3 OH226460 4.452 2.702 5.346 -0.0027 0.6834 0.7140 3139TIP3 H126461 4.528 2.756 5.325 0.5402 -1.0216 -2.2151 3139TIP3 H226462 4.486 2.633 5.403 0.6680 -0.0070 -0.4939 3140TIP3 OH226463 5.703 3.074 0.028 -0.3550 -0.2536 0.1836 3140TIP3 H126464 5.694 3.074 7.458 -0.7429 -2.3821 0.1832 3140TIP3 H226465 5.647 3.002 0.057 -1.0117 0.9703 2.1181 3141TIP3 OH226466 2.223 4.643 0.326 0.8902 -0.0560 -0.0256 3141TIP3 H126467 2.272 4.668 0.248 1.4364 1.5054 0.7772 3141TIP3 H226468 2.152 4.587 0.293 1.1443 0.5192 -1.6256 3142TIP3 OH226469 2.384 0.633 1.490 0.0464 -0.7371 0.2186 3142TIP3 H126470 2.290 0.651 1.500 0.0388 -0.4862 -0.2772 3142TIP3 H226471 2.409 0.592 1.573 -0.1205 0.8062 1.0638 3143TIP3 OH226472 3.543 5.982 5.574 -0.4616 -0.5670 0.2034 3143TIP3 H126473 3.465 5.928 5.588 -0.3280 -1.5894 -2.3857 3143TIP3 H226474 3.592 5.936 5.506 0.8341 1.6892 -0.4967 3144TIP3 OH226475 1.130 3.401 7.242 -0.4314 -0.0943 -0.2412 3144TIP3 H126476 1.090 3.323 7.204 1.6286 -0.5217 -1.7109 3144TIP3 H226477 1.067 3.471 7.225 -0.7139 -0.7723 -2.2336 3145TIP3 OH226478 3.863 1.453 0.106 0.2394 -0.8812 -0.5134 3145TIP3 H126479 3.807 1.524 0.137 0.4805 -0.0814 -1.8008 3145TIP3 H226480 3.901 1.415 0.185 -2.0736 -1.4384 0.4044 3146TIP3 OH226481 3.584 3.019 1.301 0.3417 0.1731 -0.0888 3146TIP3 H126482 3.627 3.098 1.334 0.9287 -0.0574 -0.2833 3146TIP3 H226483 3.626 3.002 1.217 0.6123 -0.6449 0.1902 3147TIP3 OH226484 2.379 4.565 0.733 0.2840 -0.0674 0.2107 3147TIP3 H126485 2.408 4.655 0.718 0.1440 0.3723 2.2777 3147TIP3 H226486 2.442 4.530 0.797 -1.0761 -0.5892 1.3200 3148TIP3 OH226487 2.742 4.424 0.405 0.4277 -0.5144 -0.1222 3148TIP3 H126488 2.647 4.430 0.417 0.3465 -1.9567 0.0923 3148TIP3 H226489 2.763 4.332 0.422 1.7880 -0.3482 -0.7676 3149TIP3 OH226490 5.626 5.811 7.369 0.3903 -0.7625 0.2158 3149TIP3 H126491 5.680 5.742 7.407 -0.9080 -1.8686 0.1101 3149TIP3 H226492 5.595 5.774 7.286 1.8192 0.9705 -1.1849 3150TIP3 OH226493 1.082 3.517 1.100 -0.3547 0.3220 -0.2411 3150TIP3 H126494 1.155 3.522 1.038 2.1266 -0.4342 2.4134 3150TIP3 H226495 1.050 3.428 1.092 -0.3744 0.3757 -0.7703 3151TIP3 OH226496 5.327 3.713 7.337 0.4992 -0.5390 0.2936 3151TIP3 H126497 5.412 3.676 7.315 1.4471 -0.9421 3.8853 3151TIP3 H226498 5.310 3.681 7.426 -2.7840 0.6447 0.2159 3152TIP3 OH226499 1.451 3.845 0.263 0.0541 -0.8037 0.1029 3152TIP3 H126500 1.481 3.756 0.282 2.8365 0.0185 0.0726 3152TIP3 H226501 1.515 3.901 0.307 -1.7760 1.2269 0.3616 3153TIP3 OH226502 4.509 1.250 0.333 0.0758 -0.3388 0.4838 3153TIP3 H126503 4.574 1.213 0.273 0.5010 0.9734 0.1090 3153TIP3 H226504 4.553 1.252 0.418 0.6306 0.7526 0.1883 3154TIP3 OH226505 2.882 5.731 7.014 -0.5065 -0.1680 0.5093 3154TIP3 H126506 2.948 5.746 7.080 0.2562 0.3204 -0.3384 3154TIP3 H226507 2.919 5.663 6.957 -1.1738 -0.6322 0.6139 3155TIP3 OH226508 1.871 5.974 6.406 0.1749 0.1732 -1.1597 3155TIP3 H126509 1.878 5.916 6.331 -0.7440 0.6926 -1.6666 3155TIP3 H226510 1.843 6.058 6.369 -1.6178 0.0806 -0.1205 3156TIP3 OH226511 3.063 6.239 0.020 -0.6250 0.0126 -0.3966 3156TIP3 H126512 3.138 6.229 0.079 -0.2960 -1.4423 -1.0213 3156TIP3 H226513 3.091 6.303 7.481 -0.6098 0.8467 0.4196 3157TIP3 OH226514 0.052 1.622 6.817 0.3591 0.1867 -0.0478 3157TIP3 H126515 6.479 1.561 6.858 1.2839 -0.1427 0.8939 3157TIP3 H226516 0.077 1.682 6.888 1.3894 0.0971 -0.3265 3158TIP3 OH226517 0.383 6.198 6.840 -0.1987 -0.2664 0.3703 3158TIP3 H126518 0.386 6.197 6.936 -0.2391 0.5537 0.3886 3158TIP3 H226519 0.300 6.241 6.819 -0.8895 -1.7519 -0.0497 3159TIP3 OH226520 2.180 1.800 0.971 -0.3467 0.5103 -0.8561 3159TIP3 H126521 2.168 1.891 0.941 1.0893 1.2403 0.6809 3159TIP3 H226522 2.109 1.786 1.033 1.6761 2.0332 1.9892 3160TIP3 OH226523 5.608 3.038 7.271 0.4405 -0.3224 -0.2474 3160TIP3 H126524 5.585 3.111 7.214 -0.3048 -1.5638 -1.6219 3160TIP3 H226525 5.524 3.002 7.299 0.8070 -0.0019 1.3182 3161TIP3 OH226526 2.847 2.847 0.717 0.1034 0.2880 -0.2389 3161TIP3 H126527 2.847 2.942 0.705 1.1996 0.1138 -1.8354 3161TIP3 H226528 2.765 2.829 0.765 1.3336 2.2973 2.9325 3162TIP3 OH226529 0.453 0.819 7.302 -0.7681 -0.3126 -0.1883 3162TIP3 H126530 0.524 0.803 7.364 1.0966 1.8474 -1.6110 3162TIP3 H226531 0.443 0.736 7.255 0.8546 -0.6465 0.0134 3163TIP3 OH226532 0.258 1.041 0.262 0.3860 -0.2283 -0.2707 3163TIP3 H126533 0.198 0.985 0.213 2.0901 -1.1875 -1.3509 3163TIP3 H226534 0.280 0.989 0.340 -0.5040 0.3191 0.3659 3164TIP3 OH226535 1.913 4.629 1.737 -0.4027 0.5802 0.3208 3164TIP3 H126536 1.957 4.608 1.654 1.3109 -0.8876 1.5150 3164TIP3 H226537 1.827 4.588 1.729 0.1661 -0.5574 -0.2989 3165TIP3 OH226538 0.035 3.834 0.219 0.2866 -0.2144 -0.2017 3165TIP3 H126539 6.428 3.841 0.210 0.3193 -1.1151 -1.5610 3165TIP3 H226540 0.069 3.901 0.160 0.5241 0.3670 0.5690 3166TIP3 OH226541 5.368 4.263 7.357 0.0036 -0.2073 0.5972 3166TIP3 H126542 5.337 4.257 7.447 0.4837 -2.1196 0.6674 3166TIP3 H226543 5.418 4.183 7.343 -0.9597 -0.4984 -1.6897 3167TIP3 OH226544 3.720 2.506 5.452 -0.6962 0.9140 0.1059 3167TIP3 H126545 3.797 2.450 5.458 -0.7356 0.4447 -2.6764 3167TIP3 H226546 3.650 2.448 5.422 -1.2749 1.9916 -0.7165 3168TIP3 OH226547 4.673 3.427 1.989 -0.3099 -0.3078 -1.5171 3168TIP3 H126548 4.752 3.435 1.935 0.5558 -1.7431 -0.5456 3168TIP3 H226549 4.620 3.503 1.965 1.0596 0.3365 -2.6931 3169TIP3 OH226550 3.777 3.202 6.916 0.6879 0.1133 -0.1380 3169TIP3 H126551 3.823 3.150 6.981 0.9072 -0.1305 -0.4844 3169TIP3 H226552 3.755 3.140 6.846 -0.3250 0.1849 0.0996 3170TIP3 OH226553 4.462 1.735 6.937 0.1880 -0.4262 -0.2194 3170TIP3 H126554 4.525 1.677 6.894 -0.2965 -0.2781 -1.1524 3170TIP3 H226555 4.435 1.796 6.868 0.3200 0.6098 0.6116 3171TIP3 OH226556 4.194 4.115 7.418 -0.7663 -0.6140 -0.2465 3171TIP3 H126557 4.126 4.153 7.361 -0.6375 0.2962 0.1920 3171TIP3 H226558 4.158 4.031 7.445 -1.9789 0.0990 0.4339 3172TIP3 OH226559 5.950 2.015 0.658 -0.0473 0.2489 0.3062 3172TIP3 H126560 6.044 2.015 0.672 -0.0741 0.8427 0.5221 3172TIP3 H226561 5.939 2.000 0.564 0.2928 0.8884 0.1585 3173TIP3 OH226562 2.845 3.934 7.350 0.4240 -0.1723 -0.1329 3173TIP3 H126563 2.842 3.876 7.426 1.8489 0.5399 0.5135 3173TIP3 H226564 2.900 4.007 7.378 1.0277 0.0891 -1.8692 3174TIP3 OH226565 3.466 4.220 1.214 -0.8698 0.2895 0.3369 3174TIP3 H126566 3.504 4.149 1.162 -1.6088 -0.9637 1.4440 3174TIP3 H226567 3.493 4.300 1.168 -0.3405 -0.6990 -1.1696 3175TIP3 OH226568 2.610 4.855 5.784 0.0174 0.0326 0.3629 3175TIP3 H126569 2.550 4.795 5.740 -0.5744 0.1227 1.0178 3175TIP3 H226570 2.627 4.924 5.720 0.7846 -0.8646 -0.4331 3176TIP3 OH226571 3.442 1.424 6.982 0.3151 -0.1625 0.2623 3176TIP3 H126572 3.515 1.367 7.007 -0.4455 -0.0597 3.0965 3176TIP3 H226573 3.483 1.502 6.946 1.6363 -0.1023 1.8007 3177TIP3 OH226574 1.677 5.014 1.126 -0.8565 -0.1877 0.5880 3177TIP3 H126575 1.624 5.083 1.088 0.5550 -0.4661 -2.1060 3177TIP3 H226576 1.758 5.058 1.153 0.0016 -0.7045 -1.0353 3178TIP3 OH226577 4.380 2.131 5.394 -0.2634 0.1731 0.0824 3178TIP3 H126578 4.387 2.227 5.400 1.2739 0.0229 1.4263 3178TIP3 H226579 4.396 2.112 5.302 3.0085 1.0446 0.3230 3179TIP3 OH226580 4.612 0.373 0.057 -0.1079 -0.3221 0.5323 3179TIP3 H126581 4.686 0.371 0.118 -0.6015 -1.6131 1.1267 3179TIP3 H226582 4.539 0.335 0.107 -1.1842 0.9217 -0.0443 3180TIP3 OH226583 0.829 1.444 0.618 0.3764 -0.3397 -0.3429 3180TIP3 H126584 0.822 1.513 0.551 0.8489 -0.3215 -0.3825 3180TIP3 H226585 0.871 1.488 0.692 -0.5710 -0.2392 0.1503 3181TIP3 OH226586 2.383 3.430 1.510 0.2852 0.0250 0.5628 3181TIP3 H126587 2.445 3.359 1.494 -0.3329 -1.0444 2.5506 3181TIP3 H226588 2.309 3.411 1.452 -0.5696 -1.9433 2.1840 3182TIP3 OH226589 4.645 5.473 6.162 0.2812 0.2997 0.5485 3182TIP3 H126590 4.681 5.534 6.098 -0.9824 0.3720 -0.1293 3182TIP3 H226591 4.553 5.463 6.137 0.2512 -1.2321 1.1546 3183TIP3 OH226592 4.310 4.472 6.556 0.2805 -1.0378 0.5236 3183TIP3 H126593 4.399 4.461 6.523 1.0509 0.9303 1.7758 3183TIP3 H226594 4.320 4.484 6.650 -1.0980 0.9305 0.4818 3184TIP3 OH226595 6.385 5.423 1.241 -0.6706 -0.1118 -0.2831 3184TIP3 H126596 6.464 5.477 1.247 0.1416 -1.2800 -0.0207 3184TIP3 H226597 6.317 5.476 1.283 0.1680 0.5704 0.2663 3185TIP3 OH226598 0.367 3.915 2.370 0.0662 0.1943 -0.1343 3185TIP3 H126599 0.321 3.903 2.287 -2.4533 1.2563 1.0018 3185TIP3 H226600 0.398 4.006 2.367 3.0721 -0.7423 -1.2455 3186TIP3 OH226601 4.035 4.424 7.491 0.1812 0.2091 -0.3079 3186TIP3 H126602 3.948 4.385 7.493 0.5553 -0.6768 -0.6782 3186TIP3 H226603 4.053 4.438 7.398 0.0337 1.3477 -0.1804 3187TIP3 OH226604 0.938 5.524 6.623 -0.1357 -0.1294 -0.6080 3187TIP3 H126605 0.960 5.443 6.670 -0.9569 -0.0014 0.0136 3187TIP3 H226606 1.022 5.566 6.608 0.1165 0.2467 1.5144 3188TIP3 OH226607 5.227 6.274 1.344 -0.0910 0.2904 0.1972 3188TIP3 H126608 5.303 6.263 1.401 -1.4043 -1.1614 1.7810 3188TIP3 H226609 5.235 6.204 1.279 -0.4700 -0.3718 0.8532 3189TIP3 OH226610 4.129 1.939 0.498 -0.3050 0.0802 0.0238 3189TIP3 H126611 4.189 2.011 0.481 -0.9050 0.5710 -0.0428 3189TIP3 H226612 4.048 1.964 0.453 -0.3723 -0.8496 -0.4017 3190TIP3 OH226613 1.255 5.428 6.685 -0.0670 0.1499 0.2177 3190TIP3 H126614 1.289 5.439 6.774 2.4535 -2.3914 -0.2865 3190TIP3 H226615 1.194 5.354 6.691 -1.7305 1.4633 0.1812 3191TIP3 OH226616 3.597 6.148 6.974 0.3205 0.2108 0.3296 3191TIP3 H126617 3.673 6.096 6.949 -1.4938 -1.6678 -1.6270 3191TIP3 H226618 3.527 6.119 6.916 -1.4626 3.1831 0.7636 3192TIP3 OH226619 0.534 2.439 6.338 0.4172 -0.2527 0.4859 3192TIP3 H126620 0.599 2.375 6.368 -1.8235 -2.7338 0.3453 3192TIP3 H226621 0.545 2.442 6.243 -0.1226 -1.2547 0.3777 3193TIP3 OH226622 5.625 4.026 0.038 -0.2058 0.3721 0.8693 3193TIP3 H126623 5.588 4.006 7.477 1.8709 -1.9951 0.4266 3193TIP3 H226624 5.684 4.100 0.022 1.3207 -0.9970 -0.1415 3194TIP3 OH226625 1.542 5.311 1.100 0.8095 -0.5837 0.2010 3194TIP3 H126626 1.528 5.333 1.192 -2.0370 1.1911 -0.5519 3194TIP3 H226627 1.479 5.242 1.081 -1.0435 1.3547 -1.1396 3195TIP3 OH226628 1.984 3.955 6.380 0.0663 -0.0246 -0.0730 3195TIP3 H126629 2.004 3.870 6.419 0.9622 0.3715 0.3652 3195TIP3 H226630 1.888 3.961 6.384 0.0735 -0.4484 1.0952 3196TIP3 OH226631 4.610 3.903 7.387 -0.3277 0.5503 0.2562 3196TIP3 H126632 4.526 3.857 7.395 0.4729 -1.1649 -0.7445 3196TIP3 H226633 4.674 3.845 7.429 0.5156 1.4006 0.1805 3197TIP3 OH226634 1.264 1.527 5.912 -0.0587 -0.4050 0.4898 3197TIP3 H126635 1.273 1.544 6.005 -1.8393 1.6464 0.3481 3197TIP3 H226636 1.302 1.604 5.869 -1.1743 -0.3314 -0.4145 3198TIP3 OH226637 2.691 3.381 1.199 0.4048 0.3589 0.1812 3198TIP3 H126638 2.719 3.409 1.112 0.2066 -0.7349 -0.2513 3198TIP3 H226639 2.730 3.444 1.259 -1.5927 2.7721 -0.8500 3199TIP3 OH226640 2.780 3.063 5.795 0.0711 0.0298 0.1963 3199TIP3 H126641 2.790 2.982 5.845 0.3768 -0.2711 -0.3355 3199TIP3 H226642 2.838 3.126 5.839 0.2989 -0.2162 0.2507 3200TIP3 OH226643 4.529 1.753 1.454 0.3515 0.4131 0.1358 3200TIP3 H126644 4.566 1.815 1.517 1.0670 1.3621 -1.1605 3200TIP3 H226645 4.504 1.677 1.506 1.9345 0.7177 1.4023 3201TIP3 OH226646 5.107 5.665 6.142 0.4283 -0.0063 0.0037 3201TIP3 H126647 5.158 5.721 6.083 -1.3112 1.8571 0.1589 3201TIP3 H226648 5.063 5.727 6.200 -1.5248 -1.5557 0.2471 3202TIP3 OH226649 2.861 0.983 1.024 0.7712 -0.4625 0.4549 3202TIP3 H126650 2.944 1.028 1.044 1.4852 -2.6748 2.8997 3202TIP3 H226651 2.802 1.008 1.095 -0.9538 1.4221 -1.4741 3203TIP3 OH226652 2.829 4.503 0.668 -0.5088 0.1761 -0.6465 3203TIP3 H126653 2.798 4.535 0.583 -1.7924 0.1788 -0.2032 3203TIP3 H226654 2.795 4.414 0.674 -0.4559 0.1869 -0.1223 3204TIP3 OH226655 3.979 3.886 1.619 -0.1142 -0.3351 -0.3894 3204TIP3 H126656 3.896 3.922 1.587 -0.1057 -0.8302 -0.9668 3204TIP3 H226657 3.958 3.854 1.707 -0.4047 0.0121 -0.3271 3205TIP3 OH226658 5.249 1.031 6.173 -0.3769 1.0277 0.1635 3205TIP3 H126659 5.280 0.990 6.253 -1.2361 2.1552 1.1146 3205TIP3 H226660 5.260 1.125 6.189 -1.1507 1.2956 -0.7938 3206TIP3 OH226661 5.394 4.411 0.911 0.5099 -0.3135 0.1798 3206TIP3 H126662 5.458 4.388 0.843 -0.7507 0.3558 -1.3039 3206TIP3 H226663 5.319 4.356 0.891 -0.1600 0.4515 0.5580 3207TIP3 OH226664 0.273 0.820 6.657 0.7038 -0.0900 -0.6875 3207TIP3 H126665 0.219 0.885 6.613 0.0011 -0.0115 0.2699 3207TIP3 H226666 0.211 0.755 6.690 1.4139 -1.5363 -2.0415 3208TIP3 OH226667 4.327 4.162 1.425 0.3506 -0.0488 -0.5136 3208TIP3 H126668 4.259 4.135 1.364 0.7342 1.5467 -1.7144 3208TIP3 H226669 4.295 4.134 1.511 -1.4425 -0.0145 -1.1308 3209TIP3 OH226670 6.428 6.379 0.420 0.6302 0.4694 -0.4003 3209TIP3 H126671 6.437 6.315 0.491 -0.8021 -0.8955 -1.3729 3209TIP3 H226672 6.379 6.451 0.460 -1.2879 -0.8379 -0.2561 3210TIP3 OH226673 0.197 0.605 0.254 0.2040 0.5477 -0.0959 3210TIP3 H126674 0.232 0.623 0.341 -1.3376 0.3682 0.6030 3210TIP3 H226675 0.268 0.626 0.194 1.2792 0.7293 1.2036 3211TIP3 OH226676 0.566 3.047 0.576 0.0446 -0.0030 0.1902 3211TIP3 H126677 0.509 3.049 0.653 1.1840 0.1251 1.0563 3211TIP3 H226678 0.506 3.053 0.501 -0.9499 2.3650 1.0970 3212TIP3 OH226679 2.511 3.050 1.901 0.0488 0.0997 -0.6276 3212TIP3 H126680 2.417 3.036 1.909 0.2585 -0.5907 1.5846 3212TIP3 H226681 2.550 2.970 1.939 1.5383 0.1726 -1.8901 3213TIP3 OH226682 1.498 3.999 1.526 0.1018 -0.0614 0.0970 3213TIP3 H126683 1.451 3.967 1.603 -1.9724 -0.4155 -1.2561 3213TIP3 H226684 1.490 3.928 1.461 -0.0884 1.0943 -1.1860 3214TIP3 OH226685 3.530 3.431 2.064 -0.3130 -0.2006 0.0715 3214TIP3 H126686 3.589 3.415 2.137 -2.0592 0.7316 1.7741 3214TIP3 H226687 3.561 3.373 1.994 0.6110 -2.1120 1.9745 3215TIP3 OH226688 0.401 0.666 0.087 0.0530 0.6929 -0.3587 3215TIP3 H126689 0.405 0.640 7.520 -0.5999 -1.0196 0.0663 3215TIP3 H226690 0.480 0.718 0.100 2.7137 -2.8625 -0.7626 3216TIP3 OH226691 3.512 0.168 6.946 0.2299 -0.5381 -0.6341 3216TIP3 H126692 3.529 0.084 6.903 1.7205 -0.6971 0.2079 3216TIP3 H226693 3.470 0.144 7.029 -0.7414 -0.3446 -1.0544 3217TIP3 OH226694 5.396 3.533 0.063 -0.0028 0.7479 -0.1092 3217TIP3 H126695 5.322 3.481 0.033 -0.4699 0.9749 0.6285 3217TIP3 H226696 5.395 3.524 0.158 3.0579 -2.1700 -0.1742 3218TIP3 OH226697 4.284 4.908 1.411 0.4359 0.3470 -0.3148 3218TIP3 H126698 4.275 4.831 1.467 0.4264 0.2094 -0.5015 3218TIP3 H226699 4.378 4.912 1.391 0.3507 0.0260 -0.7978 3219TIP3 OH226700 3.406 5.522 7.460 0.4980 -0.5220 0.2015 3219TIP3 H126701 3.490 5.529 7.506 0.9149 -1.4066 -0.3819 3219TIP3 H226702 3.418 5.447 7.401 -0.9323 -1.0873 0.5845 3220TIP3 OH226703 5.997 4.691 6.952 -0.2288 0.0035 0.0177 3220TIP3 H126704 5.904 4.679 6.934 -0.0350 0.7470 -1.7029 3220TIP3 H226705 6.006 4.672 7.045 -1.5303 -3.3022 -0.4019 3221TIP3 OH226706 1.379 6.156 0.172 -0.7069 -0.1142 0.0192 3221TIP3 H126707 1.379 6.072 0.217 0.6555 -0.1284 0.0242 3221TIP3 H226708 1.408 6.135 0.083 3.4317 0.7387 0.9481 3222TIP3 OH226709 6.018 2.409 0.604 0.2612 0.3148 0.0278 3222TIP3 H126710 6.040 2.501 0.588 0.3469 0.6159 1.6659 3222TIP3 H226711 6.077 2.360 0.547 -0.7290 1.2596 -1.9327 3223TIP3 OH226712 2.215 3.132 0.435 -0.0261 0.2158 -0.0265 3223TIP3 H126713 2.269 3.082 0.373 0.0667 -0.7987 0.8334 3223TIP3 H226714 2.279 3.182 0.486 0.0971 -0.7277 0.7687 3224TIP3 OH226715 5.938 0.711 7.424 -0.0404 -0.2351 -0.6079 3224TIP3 H126716 5.912 0.701 7.332 -1.9605 -0.1415 -0.1100 3224TIP3 H226717 5.891 0.789 7.454 0.3577 -0.4156 0.5225 3225TIP3 OH226718 4.951 6.285 6.807 -0.6590 0.0090 -0.4569 3225TIP3 H126719 4.977 6.335 6.730 -0.0306 1.4217 0.6221 3225TIP3 H226720 4.855 6.290 6.807 -0.6502 0.2385 -0.9995 3226TIP3 OH226721 5.726 4.537 0.024 0.1717 -0.0573 0.5439 3226TIP3 H126722 5.702 4.555 0.114 1.4100 -1.6992 1.2440 3226TIP3 H226723 5.772 4.616 7.520 -1.4850 1.0610 0.8243 3227TIP3 OH226724 5.609 6.488 6.642 0.7589 -0.8023 -0.8071 3227TIP3 H126725 5.625 0.043 6.559 0.0091 -0.6627 -0.8847 3227TIP3 H226726 5.578 6.401 6.617 2.6138 -1.5495 -0.6548 3228TIP3 OH226727 6.427 1.747 6.212 -0.1116 0.1258 -0.4544 3228TIP3 H126728 6.437 1.665 6.261 -1.5350 0.0935 -0.1891 3228TIP3 H226729 6.420 1.720 6.121 1.9967 0.1517 -0.6827 3229TIP3 OH226730 5.721 0.642 6.662 -0.1870 0.5686 0.7217 3229TIP3 H126731 5.654 0.632 6.729 -0.4485 1.7885 0.6661 3229TIP3 H226732 5.690 0.714 6.607 -0.6658 -1.2152 -1.5422 3230TIP3 OH226733 4.966 3.698 6.379 -0.0023 -0.4720 0.8295 3230TIP3 H126734 4.876 3.687 6.408 -1.2668 0.0954 -2.4456 3230TIP3 H226735 4.982 3.622 6.323 1.5132 -0.4566 1.1967 3231TIP3 OH226736 0.338 2.831 0.058 -0.4802 0.4898 -0.5871 3231TIP3 H126737 0.313 2.739 0.072 0.4738 0.4129 0.7643 3231TIP3 H226738 0.263 2.881 0.090 -0.1864 0.1991 0.6180 3232TIP3 OH226739 4.732 3.666 0.900 0.7721 -0.2210 -0.1426 3232TIP3 H126740 4.771 3.594 0.851 -0.7073 -0.5479 -0.8806 3232TIP3 H226741 4.757 3.648 0.991 2.1515 -0.5083 -0.5460 3233TIP3 OH226742 3.801 4.953 5.701 0.4635 0.6791 0.0321 3233TIP3 H126743 3.743 4.877 5.691 1.2741 0.1515 -0.7251 3233TIP3 H226744 3.754 5.024 5.659 1.0520 -0.1126 -2.0889 3234TIP3 OH226745 0.625 5.305 6.446 0.1515 -0.3358 0.0869 3234TIP3 H126746 0.567 5.382 6.446 -0.9202 -1.1140 0.5317 3234TIP3 H226747 0.598 5.255 6.370 -0.3746 -1.1243 0.7683 3235TIP3 OH226748 6.338 1.028 6.535 -0.3946 -0.7268 -0.0968 3235TIP3 H126749 6.299 0.970 6.470 -1.2139 -0.4314 0.1256 3235TIP3 H226750 6.271 1.039 6.602 -0.0964 0.1180 0.0828 3236TIP3 OH226751 4.819 2.231 0.937 0.0683 0.4179 0.0830 3236TIP3 H126752 4.784 2.168 0.875 -0.3997 0.3322 0.4240 3236TIP3 H226753 4.894 2.271 0.892 -0.7386 0.9280 -0.8294 3237TIP3 OH226754 2.439 5.896 1.206 -0.2505 -0.7355 0.1940 3237TIP3 H126755 2.386 5.955 1.152 -0.0595 0.3563 1.1500 3237TIP3 H226756 2.471 5.952 1.277 1.5361 -1.5562 0.0745 3238TIP3 OH226757 4.954 1.971 0.803 0.1850 -0.0317 -0.4213 3238TIP3 H126758 5.003 2.044 0.766 -0.4655 0.8557 0.4048 3238TIP3 H226759 5.011 1.896 0.793 0.4773 0.3874 -2.1928 3239TIP3 OH226760 6.286 1.459 0.210 -0.1305 0.5364 -0.3393 3239TIP3 H126761 6.301 1.550 0.184 0.2530 1.1670 1.8616 3239TIP3 H226762 6.301 1.459 0.304 -3.1987 -1.1752 0.2701 3240TIP3 OH226763 3.390 3.288 5.996 0.0938 -0.4004 -0.4869 3240TIP3 H126764 3.401 3.383 5.999 0.2703 -0.4251 -0.2724 3240TIP3 H226765 3.406 3.264 5.905 0.4131 -0.2643 -0.4703 3241TIP3 OH226766 4.495 1.048 7.412 -0.3428 -0.2779 0.2218 3241TIP3 H126767 4.489 1.110 7.340 -2.1706 0.6427 1.0923 3241TIP3 H226768 4.557 0.982 7.382 0.9611 1.4648 -1.0987 3242TIP3 OH226769 2.822 2.002 0.634 -0.0936 -0.0095 0.1275 3242TIP3 H126770 2.916 1.991 0.624 -0.1265 -0.7419 0.5844 3242TIP3 H226771 2.811 2.091 0.667 0.5611 -0.5562 1.8814 3243TIP3 OH226772 0.176 2.592 1.496 -0.7217 0.3813 0.2553 3243TIP3 H126773 0.241 2.577 1.428 0.2993 -0.5527 1.3916 3243TIP3 H226774 0.132 2.508 1.507 -1.0048 0.5737 0.6160 3244TIP3 OH226775 2.418 0.971 0.090 0.3199 0.0824 0.1085 3244TIP3 H126776 2.339 1.005 0.047 1.3088 -1.1938 -2.9629 3244TIP3 H226777 2.393 0.883 0.119 -0.0636 0.5937 1.3989 3245TIP3 OH226778 3.807 5.428 0.364 -0.4183 0.3742 -0.3813 3245TIP3 H126779 3.814 5.473 0.279 -0.2698 -0.5290 -0.8681 3245TIP3 H226780 3.880 5.366 0.363 -0.8101 -0.0987 0.1251 3246TIP3 OH226781 0.276 3.741 1.435 0.6439 -0.2303 -0.2756 3246TIP3 H126782 0.308 3.651 1.446 0.0755 -0.4392 -0.3192 3246TIP3 H226783 0.208 3.734 1.368 -0.4122 -0.0022 0.7396 3247TIP3 OH226784 3.164 5.318 1.706 0.1813 -0.4694 0.3694 3247TIP3 H126785 3.181 5.263 1.782 1.5419 1.0877 1.2644 3247TIP3 H226786 3.250 5.338 1.671 -0.1522 2.0433 0.8128 3248TIP3 OH226787 0.939 0.041 5.486 0.2862 -0.4676 -0.5651 3248TIP3 H126788 0.914 0.132 5.470 0.8142 -0.7139 -3.3165 3248TIP3 H226789 1.029 0.046 5.518 -0.7285 0.0566 2.5186 3249TIP3 OH226790 6.256 1.806 6.566 0.4003 0.2149 0.0253 3249TIP3 H126791 6.225 1.762 6.487 -0.2147 -0.2792 0.5373 3249TIP3 H226792 6.178 1.819 6.620 0.9471 -0.3528 0.9928 3250TIP3 OH226793 3.822 4.428 6.866 -0.2212 0.1627 0.1517 3250TIP3 H126794 3.748 4.434 6.926 -0.8296 -0.6489 -0.5001 3250TIP3 H226795 3.840 4.334 6.860 -1.1311 0.0854 -2.0607 3251TIP3 OH226796 2.695 1.851 6.606 0.5740 -0.0626 -0.1135 3251TIP3 H126797 2.612 1.825 6.565 1.0603 0.6601 -1.6401 3251TIP3 H226798 2.725 1.926 6.554 2.9012 -1.1840 -0.5374 3252TIP3 OH226799 6.285 3.024 7.390 -0.1238 -0.4777 0.2388 3252TIP3 H126800 6.280 3.044 7.484 -0.8459 -2.0145 0.5653 3252TIP3 H226801 6.208 3.067 7.353 -1.6750 -2.4813 0.9318 3253TIP3 OH226802 1.700 5.528 6.954 -0.8390 0.3021 0.0439 3253TIP3 H126803 1.778 5.484 6.920 -0.6501 0.8956 -0.3002 3253TIP3 H226804 1.706 5.517 7.049 0.3536 1.4481 0.1298 3254TIP3 OH226805 3.050 5.862 5.492 0.5608 0.5495 0.2692 3254TIP3 H126806 2.965 5.828 5.464 0.4618 0.3729 0.7645 3254TIP3 H226807 3.052 5.952 5.460 -0.6172 1.1772 1.8333 3255TIP3 OH226808 5.951 2.944 6.638 0.1443 0.1944 0.5976 3255TIP3 H126809 5.908 2.866 6.673 -0.2459 0.2734 0.3083 3255TIP3 H226810 5.977 2.994 6.715 -0.3806 0.1937 0.7844 3256TIP3 OH226811 4.801 2.787 6.472 -0.7502 0.5646 -0.4055 3256TIP3 H126812 4.708 2.798 6.490 -0.7692 1.4453 -0.9583 3256TIP3 H226813 4.842 2.782 6.559 -1.4602 -1.4848 -0.1483 3257TIP3 OH226814 1.010 5.851 7.140 0.2615 0.1113 0.2117 3257TIP3 H126815 1.085 5.802 7.107 -0.1162 0.0324 -0.5479 3257TIP3 H226816 0.938 5.787 7.141 -0.0756 0.4843 -0.1607 3258TIP3 OH226817 0.773 0.657 5.598 -0.2704 -0.2364 -0.1521 3258TIP3 H126818 0.805 0.579 5.553 -0.6496 -1.3064 1.3756 3258TIP3 H226819 0.710 0.696 5.537 -0.1136 -1.1407 -0.9080 3259TIP3 OH226820 3.863 3.481 6.840 -0.0878 -0.7572 0.3555 3259TIP3 H126821 3.855 3.391 6.810 0.2288 0.1483 -2.8252 3259TIP3 H226822 3.950 3.508 6.811 -0.6593 0.9498 0.1198 3260TIP3 OH226823 3.622 5.576 1.115 -0.3816 -0.1103 -0.3079 3260TIP3 H126824 3.665 5.627 1.046 0.7832 -2.0521 -1.1060 3260TIP3 H226825 3.694 5.553 1.175 -0.9362 -0.5840 0.1801 3261TIP3 OH226826 1.660 2.680 0.994 0.4925 -0.1100 -0.4596 3261TIP3 H126827 1.578 2.636 1.016 0.8307 -0.7146 -0.3702 3261TIP3 H226828 1.650 2.769 1.027 -0.8772 0.4106 -2.1379 3262TIP3 OH226829 6.406 5.189 1.021 0.6432 -0.4127 -0.3740 3262TIP3 H126830 6.488 5.235 1.007 -0.1936 0.9965 -0.9379 3262TIP3 H226831 6.397 5.185 1.116 0.7575 0.6205 -0.3022 3263TIP3 OH226832 2.648 1.461 6.219 0.2085 -0.3094 0.1844 3263TIP3 H126833 2.642 1.426 6.130 -2.0942 0.2107 0.0622 3263TIP3 H226834 2.634 1.555 6.209 -0.2669 -0.2696 1.0940 3264TIP3 OH226835 6.054 2.310 7.045 -0.1372 -0.1876 0.0947 3264TIP3 H126836 6.081 2.333 7.134 -0.2783 -0.6393 0.2578 3264TIP3 H226837 6.113 2.239 7.019 0.7342 0.7821 -0.6543 3265TIP3 OH226838 3.131 2.338 7.287 -0.1943 0.1867 -0.0185 3265TIP3 H126839 3.081 2.272 7.239 1.2259 -1.6652 0.9718 3265TIP3 H226840 3.144 2.301 7.374 3.0417 0.4483 -0.2675 3266TIP3 OH226841 1.008 3.851 6.464 0.4816 0.0830 -0.5483 3266TIP3 H126842 0.978 3.851 6.373 1.2790 0.4319 -0.8223 3266TIP3 H226843 1.060 3.771 6.472 2.4272 1.2421 -1.1102 3267TIP3 OH226844 2.048 4.095 0.158 0.1311 0.4038 -0.2595 3267TIP3 H126845 1.959 4.125 0.139 0.4527 0.1488 -2.5718 3267TIP3 H226846 2.104 4.151 0.104 1.2611 -0.2314 0.2167 3268TIP3 OH226847 4.112 1.344 0.898 -0.3255 -0.8657 -0.3067 3268TIP3 H126848 4.186 1.296 0.936 -2.2838 -1.7564 2.7716 3268TIP3 H226849 4.088 1.293 0.820 1.1421 -1.5826 -0.3295 3269TIP3 OH226850 2.682 4.034 6.020 -0.1887 0.2729 0.5641 3269TIP3 H126851 2.596 4.058 6.054 -0.5874 0.9886 -0.8652 3269TIP3 H226852 2.669 4.029 5.925 1.7162 2.1094 0.1351 3270TIP3 OH226853 3.614 0.815 6.215 -0.1310 0.2031 -0.1081 3270TIP3 H126854 3.658 0.802 6.299 1.9323 0.5486 -1.0814 3270TIP3 H226855 3.647 0.899 6.183 -1.4148 0.4128 -0.9767 3271TIP3 OH226856 6.408 4.988 7.182 -0.2774 0.1545 0.0568 3271TIP3 H126857 6.453 5.069 7.207 -1.5504 1.0676 -0.4978 3271TIP3 H226858 6.315 5.010 7.187 -0.6282 -0.5946 -2.2299 3272TIP3 OH226859 3.294 4.046 5.834 0.6672 0.0179 -0.1802 3272TIP3 H126860 3.388 4.046 5.813 0.7538 -1.7151 0.0270 3272TIP3 H226861 3.290 4.002 5.919 -0.2893 0.6967 0.1339 3273TIP3 OH226862 1.372 6.176 5.620 -0.5436 -0.2219 -0.2696 3273TIP3 H126863 1.450 6.179 5.565 -0.7497 0.7547 -0.5097 3273TIP3 H226864 1.303 6.142 5.563 -0.0665 -2.1903 0.2464 3274TIP3 OH226865 5.382 4.247 0.413 0.6853 0.7354 0.1802 3274TIP3 H126866 5.323 4.211 0.478 -0.9794 0.6886 -1.2711 3274TIP3 H226867 5.381 4.183 0.342 4.0313 -0.2269 0.8326 3275TIP3 OH226868 0.186 3.063 1.066 -0.1378 -0.6095 0.3135 3275TIP3 H126869 0.241 2.985 1.059 1.0826 0.2854 -0.2888 3275TIP3 H226870 0.158 3.064 1.158 0.5456 -1.2725 0.5400 3276TIP3 OH226871 5.776 3.340 7.521 -0.1627 0.7010 -0.0942 3276TIP3 H126872 5.702 3.283 0.017 0.8308 -0.1282 1.3450 3276TIP3 H226873 5.736 3.425 7.502 -1.4417 0.5322 1.6237 3277TIP3 OH226874 1.679 4.489 1.647 0.1532 0.2936 -0.4668 3277TIP3 H126875 1.645 4.399 1.649 -1.5948 0.9032 -0.7784 3277TIP3 H226876 1.631 4.534 1.717 -0.3341 1.4040 -1.4770 3278TIP3 OH226877 5.721 2.604 0.494 0.4112 -0.2324 -0.3142 3278TIP3 H126878 5.795 2.605 0.433 0.4489 -2.5666 -0.4022 3278TIP3 H226879 5.735 2.525 0.547 -0.5301 0.8150 1.5958 3279TIP3 OH226880 3.675 4.176 6.018 -0.2055 -0.4076 0.1013 3279TIP3 H126881 3.741 4.235 5.981 1.9019 -3.2034 -0.9355 3279TIP3 H226882 3.635 4.133 5.942 0.3002 -2.2883 0.8352 3280TIP3 OH226883 3.746 2.696 1.762 -0.0867 -0.5806 0.0987 3280TIP3 H126884 3.823 2.670 1.713 -0.8006 -1.0026 -0.8284 3280TIP3 H226885 3.672 2.658 1.714 -0.9524 0.6621 0.3815 3281TIP3 OH226886 1.856 5.401 5.669 0.0336 0.2244 -0.0082 3281TIP3 H126887 1.894 5.358 5.593 -0.5015 1.0500 -0.7641 3281TIP3 H226888 1.931 5.439 5.715 0.1306 2.8493 -2.1132 3282TIP3 OH226889 4.782 4.814 7.177 0.1596 -0.0287 0.4022 3282TIP3 H126890 4.827 4.815 7.262 0.9399 2.6367 0.0465 3282TIP3 H226891 4.845 4.851 7.116 -0.4525 -1.7394 -1.3652 3283TIP3 OH226892 1.053 5.516 5.825 0.0202 0.4717 -0.4315 3283TIP3 H126893 0.990 5.489 5.759 -0.0875 -0.6955 0.1220 3283TIP3 H226894 1.030 5.464 5.903 1.9851 -0.3841 -0.3681 3284TIP3 OH226895 6.124 0.649 6.211 0.7191 0.3092 0.0766 3284TIP3 H126896 6.215 0.620 6.218 0.3108 -1.3535 -1.0677 3284TIP3 H226897 6.130 0.744 6.198 2.1608 0.6375 2.4897 3285TIP3 OH226898 0.430 0.905 5.656 0.2555 -0.2479 -0.2046 3285TIP3 H126899 0.351 0.937 5.612 -0.9958 0.4322 2.3746 3285TIP3 H226900 0.465 0.981 5.702 2.5139 -0.5240 -1.3125 3286TIP3 OH226901 1.147 1.583 0.548 -0.3696 -0.0696 0.0938 3286TIP3 H126902 1.181 1.571 0.460 -2.3560 0.3134 -0.7728 3286TIP3 H226903 1.219 1.624 0.596 0.9642 -0.8782 -1.1480 3287TIP3 OH226904 4.069 5.123 1.325 -0.2388 0.4286 0.0645 3287TIP3 H126905 4.105 5.035 1.323 -0.4033 0.3493 0.5818 3287TIP3 H226906 4.001 5.123 1.258 -1.1015 -0.2117 0.9282 3288TIP3 OH226907 3.963 2.287 0.568 -0.5993 0.0192 0.3916 3288TIP3 H126908 4.045 2.252 0.603 -0.9380 0.7743 2.0475 3288TIP3 H226909 3.919 2.210 0.531 1.6973 -0.0947 -2.4906 3289TIP3 OH226910 6.075 2.594 1.494 0.1945 0.1665 -0.3243 3289TIP3 H126911 6.135 2.627 1.561 -0.4153 0.5184 0.0541 3289TIP3 H226912 5.988 2.604 1.533 -0.1879 0.6679 -1.2821 3290TIP3 OH226913 0.856 4.993 6.801 -0.5331 -0.4711 -0.4421 3290TIP3 H126914 0.800 5.065 6.770 -1.5014 -1.1225 -0.2539 3290TIP3 H226915 0.819 4.915 6.759 0.4159 -0.8869 -0.5294 3291TIP3 OH226916 1.866 1.185 6.371 -0.2739 -0.3532 -0.3841 3291TIP3 H126917 1.927 1.145 6.309 0.4439 0.4440 -0.2117 3291TIP3 H226918 1.791 1.126 6.372 1.1497 -2.2955 0.6403 3292TIP3 OH226919 1.124 6.048 6.391 0.1033 -0.4181 -0.1822 3292TIP3 H126920 1.059 5.984 6.362 -0.9597 0.6406 -0.1847 3292TIP3 H226921 1.140 6.027 6.483 -0.8728 -0.1743 0.0521 3293TIP3 OH226922 2.771 5.517 0.179 -0.1755 0.3019 0.3856 3293TIP3 H126923 2.735 5.438 0.219 -0.2863 0.7693 1.2376 3293TIP3 H226924 2.780 5.579 0.252 -0.0534 1.0602 -0.2560 3294TIP3 OH226925 2.686 2.769 7.509 0.3275 -0.0914 0.0433 3294TIP3 H126926 2.681 2.742 0.076 -1.5281 2.5300 0.8488 3294TIP3 H226927 2.644 2.855 7.508 1.0234 0.3173 -3.1566 3295TIP3 OH226928 0.010 5.480 1.660 0.1053 0.4374 -0.3407 3295TIP3 H126929 6.417 5.433 1.639 -0.0163 0.9565 -1.0295 3295TIP3 H226930 0.043 5.511 1.576 1.2987 -0.2083 -0.1287 3296TIP3 OH226931 3.460 5.593 7.033 -0.0867 -0.1645 0.1312 3296TIP3 H126932 3.395 5.644 7.080 -1.2183 -1.1260 -0.3444 3296TIP3 H226933 3.409 5.530 6.982 1.0745 0.7314 -2.2896 3297TIP3 OH226934 0.624 3.342 5.849 -0.6651 -0.0329 0.6197 3297TIP3 H126935 0.686 3.277 5.884 -2.4093 -1.9995 0.2418 3297TIP3 H226936 0.671 3.383 5.776 0.8555 -0.0947 1.5245 3298TIP3 OH226937 2.239 4.322 5.317 -0.0941 -0.6366 -0.5575 3298TIP3 H126938 2.314 4.281 5.272 0.6136 0.9674 -0.9124 3298TIP3 H226939 2.246 4.292 5.407 2.1894 1.0357 -0.1061 3299TIP3 OH226940 5.536 2.928 6.424 0.2359 0.1044 0.0170 3299TIP3 H126941 5.562 2.849 6.472 0.8759 0.0277 -0.4389 3299TIP3 H226942 5.537 2.997 6.490 -0.5428 -0.2996 0.4682 3300TIP3 OH226943 0.434 0.635 7.019 -0.2957 0.1098 0.0681 3300TIP3 H126944 0.504 0.604 7.076 0.7905 -1.1148 -1.8127 3300TIP3 H226945 0.479 0.686 6.951 -1.4044 0.5571 -0.3563 3301TIP3 OH226946 0.556 1.949 7.204 0.4767 -0.4457 0.5910 3301TIP3 H126947 0.615 2.011 7.161 1.4304 -2.8700 -1.9077 3301TIP3 H226948 0.609 1.908 7.272 1.0428 -1.1541 -0.2685 3302TIP3 OH226949 0.050 2.549 2.107 0.0080 -1.0567 -0.3896 3302TIP3 H126950 6.466 2.606 2.133 -1.1557 -2.5748 -0.1635 3302TIP3 H226951 0.077 2.506 2.188 2.5007 0.8698 -0.0969 3303TIP3 OH226952 2.492 1.734 0.905 -0.2181 -0.3266 -0.0173 3303TIP3 H126953 2.412 1.786 0.896 0.5932 1.6479 2.7485 3303TIP3 H226954 2.463 1.643 0.904 -2.8428 0.3335 2.7501 3304TIP3 OH226955 4.802 5.754 5.867 0.1133 -0.5004 -1.1340 3304TIP3 H126956 4.747 5.833 5.863 -0.0575 -0.6267 -1.2691 3304TIP3 H226957 4.740 5.683 5.883 0.4073 -0.4304 0.5931 3305TIP3 OH226958 1.137 2.009 6.007 0.1974 0.4458 0.4721 3305TIP3 H126959 1.230 1.997 5.990 0.4446 1.9677 0.5928 3305TIP3 H226960 1.108 2.071 5.940 -0.9386 -0.6723 -0.1023 3306TIP3 OH226961 5.285 6.286 0.862 0.2316 -0.1037 -0.4959 3306TIP3 H126962 5.254 6.370 0.897 -0.2998 -0.6210 0.3067 3306TIP3 H226963 5.290 6.300 0.768 -2.7755 -0.0623 -0.7507 3307TIP3 OH226964 1.184 4.801 7.070 0.1945 0.8414 0.3670 3307TIP3 H126965 1.131 4.782 6.993 0.0181 -0.7799 0.8530 3307TIP3 H226966 1.225 4.885 7.051 0.4470 0.3111 -1.6663 3308TIP3 OH226967 0.230 3.718 2.625 0.7785 0.5046 0.0162 3308TIP3 H126968 0.232 3.788 2.559 -0.0459 0.9419 0.4318 3308TIP3 H226969 0.167 3.749 2.690 1.0922 -0.2196 0.6760 3309TIP3 OH226970 4.843 6.159 0.024 0.3199 -0.2007 -0.6902 3309TIP3 H126971 4.936 6.137 0.019 0.5104 0.7198 -1.4350 3309TIP3 H226972 4.831 6.228 7.484 -1.4216 -2.1312 -2.5645 3310TIP3 OH226973 4.780 2.397 0.092 -0.1182 -0.0075 0.2358 3310TIP3 H126974 4.808 2.318 0.139 -1.8765 -1.4760 -1.0124 3310TIP3 H226975 4.712 2.435 0.147 1.8978 1.7151 1.6851 3311TIP3 OH226976 2.419 3.451 1.008 -0.1082 -0.1823 0.2342 3311TIP3 H126977 2.426 3.366 0.963 0.9391 -0.3631 0.7208 3311TIP3 H226978 2.335 3.446 1.053 -0.8932 -0.2504 -1.1581 3312TIP3 OH226979 5.232 3.195 1.044 0.6683 -0.3001 0.1651 3312TIP3 H126980 5.210 3.191 1.137 -0.4451 -1.6690 -0.1229 3312TIP3 H226981 5.283 3.275 1.034 -0.4806 0.6555 1.6852 3313TIP3 OH226982 2.784 3.422 6.760 0.1248 0.4162 0.6962 3313TIP3 H126983 2.734 3.342 6.774 -0.8480 0.9401 0.3053 3313TIP3 H226984 2.723 3.493 6.780 0.4608 1.0859 -0.5076 3314TIP3 OH226985 4.539 1.222 7.185 0.5850 0.3734 -0.0103 3314TIP3 H126986 4.583 1.307 7.184 0.5501 0.4031 0.5444 3314TIP3 H226987 4.465 1.232 7.126 1.4280 0.2636 -1.1171 3315TIP3 OH226988 3.953 2.656 6.463 0.0650 0.8802 0.6785 3315TIP3 H126989 3.902 2.650 6.382 -1.9100 -1.1495 1.9756 3315TIP3 H226990 4.022 2.591 6.453 -0.7039 0.0024 0.9278 3316TIP3 OH226991 0.599 0.293 0.929 -0.1552 0.3995 0.4958 3316TIP3 H126992 0.546 0.372 0.917 0.9593 0.9136 -1.4268 3316TIP3 H226993 0.671 0.322 0.985 -0.3835 0.4199 0.7840 3317TIP3 OH226994 1.335 4.685 0.560 -0.1613 0.3893 0.2866 3317TIP3 H126995 1.262 4.724 0.609 -3.0676 -2.9285 -0.9607 3317TIP3 H226996 1.332 4.729 0.475 1.0772 2.0389 1.0372 3318TIP3 OH226997 1.632 4.422 7.070 0.0823 -0.3497 0.6988 3318TIP3 H126998 1.679 4.481 7.129 -0.6178 0.6795 0.2476 3318TIP3 H226999 1.542 4.422 7.102 -0.0653 -0.6522 0.2932 3319TIP3 OH227000 5.643 3.607 7.475 -0.0541 -0.0637 -0.3892 3319TIP3 H127001 5.681 3.672 0.008 -0.5085 -0.5206 0.4479 3319TIP3 H227002 5.564 3.576 7.521 0.7098 -1.9534 -0.2434 3320TIP3 OH227003 0.024 0.900 0.161 -0.3533 -0.3907 0.7682 3320TIP3 H127004 6.431 0.851 0.152 -0.1764 -0.6809 0.7520 3320TIP3 H227005 0.064 0.896 0.074 -0.4193 -0.0702 0.7193 3321TIP3 OH227006 1.979 5.571 0.866 -0.6484 0.4040 0.4430 3321TIP3 H127007 2.036 5.521 0.808 0.5934 0.9702 1.1381 3321TIP3 H227008 1.907 5.511 0.888 -0.2456 -0.3741 -0.3209 3322TIP3 OH227009 5.373 5.080 5.544 -0.5809 0.2423 0.1787 3322TIP3 H127010 5.430 5.135 5.598 -0.4716 -0.7807 1.1522 3322TIP3 H227011 5.292 5.129 5.537 -0.1987 0.9045 0.3160 3323TIP3 OH227012 5.616 4.340 1.666 -0.5973 -0.1194 -0.5074 3323TIP3 H127013 5.617 4.336 1.762 -1.1788 -1.1734 -0.5276 3323TIP3 H227014 5.534 4.385 1.645 -0.3094 0.4127 -0.5143 3324TIP3 OH227015 3.114 1.217 5.897 0.5326 0.2941 -0.1417 3324TIP3 H127016 3.166 1.166 5.958 1.6284 1.4964 -0.0316 3324TIP3 H227017 3.109 1.163 5.818 0.6888 -0.4646 0.3567 3325TIP3 OH227018 3.145 4.559 6.295 -0.2712 0.5989 0.3366 3325TIP3 H127019 3.103 4.624 6.238 -1.5973 0.1581 0.7643 3325TIP3 H227020 3.238 4.567 6.277 -0.3874 2.6867 0.4447 3326TIP3 OH227021 0.391 6.404 0.760 -0.6469 -0.0379 0.7515 3326TIP3 H127022 0.318 6.459 0.732 -0.9612 0.1301 1.8444 3326TIP3 H227023 0.425 6.448 0.838 2.3846 1.4400 -1.1841 3327TIP3 OH227024 0.277 3.773 5.888 -0.6412 -0.8430 0.0447 3327TIP3 H127025 0.184 3.774 5.867 -0.6839 0.2634 0.1888 3327TIP3 H227026 0.310 3.693 5.848 -2.0736 -2.4889 2.0249 3328TIP3 OH227027 0.782 3.176 6.020 0.0779 -0.1405 -0.6291 3328TIP3 H127028 0.786 3.087 5.984 1.5637 -0.2601 -0.2306 3328TIP3 H227029 0.874 3.199 6.038 -0.4964 0.3139 2.1174 3329TIP3 OH227030 0.994 5.842 2.241 -0.8103 0.4748 0.5380 3329TIP3 H127031 1.008 5.886 2.157 0.5420 0.4651 0.7356 3329TIP3 H227032 0.957 5.910 2.298 -2.5049 0.2719 -0.2545 3330TIP3 OH227033 5.002 3.747 7.114 -0.3475 -0.3698 0.2841 3330TIP3 H127034 4.996 3.697 7.195 -0.7225 0.2162 0.6241 3330TIP3 H227035 5.066 3.816 7.133 -1.3095 0.4917 0.4851 3331TIP3 OH227036 1.940 6.240 7.022 -0.0285 0.0091 -0.6790 3331TIP3 H127037 2.025 6.201 7.003 -0.5906 -0.8573 -1.5183 3331TIP3 H227038 1.918 6.289 6.942 0.1223 1.0880 -0.0873 3332TIP3 OH227039 0.695 0.777 1.199 -0.0152 -0.0085 0.3419 3332TIP3 H127040 0.711 0.870 1.183 -1.2197 0.2725 0.6625 3332TIP3 H227041 0.603 0.773 1.224 -0.2018 -1.4023 -0.4903 3333TIP3 OH227042 1.383 4.480 5.020 -0.5083 0.1252 0.3968 3333TIP3 H127043 1.435 4.537 4.963 1.9069 -2.4986 -0.2428 3333TIP3 H227044 1.444 4.453 5.089 -1.7891 -1.0658 1.0998 3334TIP3 OH227045 5.368 0.396 6.173 0.0995 0.1160 -0.5543 3334TIP3 H127046 5.411 0.425 6.093 0.9450 -0.1466 -0.2083 3334TIP3 H227047 5.308 0.327 6.145 -1.3229 1.5847 -1.2680 3335TIP3 OH227048 5.582 4.191 6.541 0.9300 0.4357 -0.0188 3335TIP3 H127049 5.588 4.166 6.449 3.0722 0.0516 0.1662 3335TIP3 H227050 5.583 4.286 6.541 -0.3695 0.4654 -0.4207 3336TIP3 OH227051 2.033 4.776 0.009 0.4862 0.0133 0.0529 3336TIP3 H127052 2.124 4.754 7.516 -0.1300 -0.4007 -3.1050 3336TIP3 H227053 2.022 4.865 7.499 0.1329 0.9944 2.4157 3337TIP3 OH227054 1.598 3.324 5.745 0.6509 0.2225 0.2794 3337TIP3 H127055 1.581 3.277 5.663 2.1568 1.6784 -0.9267 3337TIP3 H227056 1.531 3.392 5.748 0.6979 0.2742 0.1672 3338TIP3 OH227057 4.833 2.659 0.457 -0.3163 -0.0065 -0.0840 3338TIP3 H127058 4.838 2.603 0.535 -0.3886 0.7315 0.4638 3338TIP3 H227059 4.924 2.678 0.435 -0.2656 2.5739 1.9067 3339TIP3 OH227060 2.257 4.253 5.572 -0.1114 0.0985 -0.0996 3339TIP3 H127061 2.297 4.314 5.634 -0.6315 -0.1601 0.4974 3339TIP3 H227062 2.213 4.188 5.627 1.0435 -1.2455 -0.6988 3340TIP3 OH227063 2.028 0.491 6.845 0.3061 0.5634 -0.1883 3340TIP3 H127064 2.037 0.538 6.761 0.4053 -0.9675 -1.0642 3340TIP3 H227065 2.056 0.555 6.911 1.9203 1.2545 -1.4614 3341TIP3 OH227066 2.350 2.347 5.599 -0.6888 0.6613 -0.2041 3341TIP3 H127067 2.317 2.433 5.574 -0.4364 1.2775 1.4509 3341TIP3 H227068 2.439 2.345 5.564 -1.1041 0.5421 -1.3173 3342TIP3 OH227069 0.557 1.774 1.083 0.0282 -0.0954 -0.6170 3342TIP3 H127070 0.626 1.836 1.103 -0.0014 0.0565 -0.9861 3342TIP3 H227071 0.486 1.827 1.046 -0.6306 -0.1279 0.5428 3343TIP3 OH227072 4.759 0.269 0.869 0.2840 -0.3472 0.2636 3343TIP3 H127073 4.795 0.311 0.947 0.8149 1.1180 -0.7263 3343TIP3 H227074 4.829 0.273 0.805 -1.0421 1.1160 -1.1971 3344TIP3 OH227075 6.014 1.095 0.163 -0.2107 0.4214 -0.0857 3344TIP3 H127076 6.022 1.187 0.137 0.4966 -0.3047 -2.6777 3344TIP3 H227077 5.973 1.052 0.088 -0.5471 -1.4028 1.0787 3345TIP3 OH227078 2.232 5.027 0.799 -0.0681 -0.3664 -0.6883 3345TIP3 H127079 2.239 5.012 0.705 1.6052 1.6765 -0.9715 3345TIP3 H227080 2.322 5.024 0.831 -0.1856 2.2307 0.2007 3346TIP3 OH227081 2.599 3.411 0.032 -0.0812 -0.4962 -0.1011 3346TIP3 H127082 2.685 3.372 0.045 -0.4791 -1.4240 -0.1563 3346TIP3 H227083 2.539 3.351 0.075 -0.7869 -0.3345 -0.8287 3347TIP3 OH227084 4.856 1.042 5.399 0.3062 0.5989 -0.4405 3347TIP3 H127085 4.931 0.987 5.423 0.4503 0.5543 -0.9779 3347TIP3 H227086 4.895 1.124 5.370 0.1016 0.8841 0.0902 3348TIP3 OH227087 2.473 2.955 6.755 0.1580 0.2254 -0.2060 3348TIP3 H127088 2.406 2.994 6.698 -0.2214 0.0874 0.1366 3348TIP3 H227089 2.429 2.943 6.839 0.0823 -1.4093 -0.4438 3349TIP3 OH227090 3.514 3.039 7.400 0.2458 -0.1844 0.4996 3349TIP3 H127091 3.504 3.042 7.305 -2.1821 -0.0926 0.7178 3349TIP3 H227092 3.567 3.115 7.421 1.1224 -0.4009 -0.7869 3350TIP3 OH227093 0.980 5.250 0.393 -0.0297 -0.4183 0.2771 3350TIP3 H127094 0.950 5.177 0.339 0.1726 0.4893 -1.1311 3350TIP3 H227095 0.900 5.296 0.418 -0.1913 -1.3531 1.5511 3351TIP3 OH227096 4.448 4.044 7.198 -0.5370 0.0727 0.1481 3351TIP3 H127097 4.408 4.037 7.285 1.2138 0.9770 1.0914 3351TIP3 H227098 4.537 4.011 7.211 -0.1942 0.4077 -1.2715 3352TIP3 OH227099 2.155 1.738 6.636 -0.2587 0.0016 0.3402 3352TIP3 H127100 2.091 1.684 6.590 -0.5692 -0.9391 1.7887 3352TIP3 H227101 2.101 1.797 6.689 0.0357 -0.6462 1.3967 3353TIP3 OH227102 3.294 1.768 6.833 0.1142 0.5723 0.1932 3353TIP3 H127103 3.362 1.713 6.871 1.6847 1.6896 -0.9110 3353TIP3 H227104 3.212 1.724 6.858 1.1967 -0.8304 1.5156 3354TIP3 OH227105 2.383 0.955 1.420 0.4666 -0.0801 0.0163 3354TIP3 H127106 2.451 0.909 1.470 0.0876 -0.9369 -0.2453 3354TIP3 H227107 2.361 1.031 1.474 0.9169 -0.3381 0.5764 3355TIP3 OH227108 4.413 4.908 6.290 0.1981 -0.5363 0.0244 3355TIP3 H127109 4.374 4.913 6.202 -0.7568 0.8428 0.4880 3355TIP3 H227110 4.481 4.976 6.290 -1.0335 0.7541 0.8882 3356TIP3 OH227111 0.012 0.079 0.095 -0.2323 -0.2614 0.2250 3356TIP3 H127112 0.015 0.167 0.058 -0.4387 -0.4918 -0.3501 3356TIP3 H227113 0.065 0.026 0.035 0.0674 -0.4892 0.6839 3357TIP3 OH227114 0.931 0.780 6.427 -0.1870 0.2069 0.5440 3357TIP3 H127115 0.984 0.755 6.502 -0.0269 0.0003 0.3623 3357TIP3 H227116 0.987 0.764 6.351 -0.2935 0.5591 0.3891 3358TIP3 OH227117 2.599 1.339 0.484 0.5254 0.4985 -0.0223 3358TIP3 H127118 2.530 1.342 0.550 0.1917 0.6730 -0.3733 3358TIP3 H227119 2.560 1.292 0.410 0.8298 0.4670 -0.1670 3359TIP3 OH227120 6.411 4.657 6.112 0.3667 0.1588 -0.1902 3359TIP3 H127121 6.455 4.583 6.070 0.2413 1.1351 -2.1588 3359TIP3 H227122 6.438 4.733 6.060 -0.4764 1.3302 1.0320 3360TIP3 OH227123 3.421 3.048 1.699 0.1045 0.4780 0.1765 3360TIP3 H127124 3.462 3.112 1.757 -1.9012 0.4469 1.7387 3360TIP3 H227125 3.330 3.077 1.691 -0.5435 -1.4484 -0.1091 3361TIP3 OH227126 4.968 6.204 0.720 0.0938 -0.2888 0.2809 3361TIP3 H127127 5.055 6.173 0.746 -0.2616 -0.1050 1.7523 3361TIP3 H227128 4.971 6.299 0.734 -0.3910 -0.3033 0.4955 3362TIP3 OH227129 3.696 5.946 6.826 0.5416 0.3052 0.0949 3362TIP3 H127130 3.606 5.914 6.821 0.7890 -0.2026 -3.3829 3362TIP3 H227131 3.736 5.895 6.897 -1.3445 -0.9078 0.3539 3363TIP3 OH227132 1.548 1.220 0.308 0.2370 -0.6325 -0.0476 3363TIP3 H127133 1.518 1.308 0.329 -1.2903 -1.2897 0.6490 3363TIP3 H227134 1.524 1.207 0.216 1.0659 -0.1115 -0.3537 3364TIP3 OH227135 4.866 3.843 5.631 0.0739 0.0502 0.4024 3364TIP3 H127136 4.799 3.890 5.581 -0.0001 -0.0759 0.3839 3364TIP3 H227137 4.949 3.885 5.606 0.2078 -0.9643 -0.9497 3365TIP3 OH227138 2.737 4.930 7.398 0.5247 0.7767 0.4021 3365TIP3 H127139 2.820 4.922 7.444 0.0377 1.0917 1.3656 3365TIP3 H227140 2.673 4.887 7.455 0.2510 -0.8097 -1.0217 3366TIP3 OH227141 2.313 5.473 6.797 0.0833 0.0815 0.0190 3366TIP3 H127142 2.374 5.546 6.783 0.7207 -0.7402 -1.8411 3366TIP3 H227143 2.369 5.397 6.810 -0.5811 -0.1113 1.9524 3367TIP3 OH227144 3.409 0.304 5.673 0.0773 0.3820 -0.5371 3367TIP3 H127145 3.328 0.327 5.629 0.7189 1.3484 -1.2732 3367TIP3 H227146 3.474 0.296 5.603 0.2965 -2.0797 -0.1448 3368TIP3 OH227147 0.497 5.968 1.319 -0.7592 0.0969 -0.3163 3368TIP3 H127148 0.563 5.930 1.261 -0.1488 1.1624 -0.3532 3368TIP3 H227149 0.544 5.980 1.402 -1.3751 -0.6152 0.1431 3369TIP3 OH227150 5.895 4.872 5.999 0.1510 -0.2756 -0.8383 3369TIP3 H127151 5.919 4.790 5.955 1.6146 -0.3460 0.0318 3369TIP3 H227152 5.944 4.870 6.081 -0.0634 1.3238 -0.6509 3370TIP3 OH227153 0.791 3.602 2.100 0.3271 -0.4460 0.0385 3370TIP3 H127154 0.849 3.578 2.172 -0.0009 1.0921 0.8594 3370TIP3 H227155 0.839 3.671 2.053 -0.1838 -0.2338 -0.1760 3371TIP3 OH227156 5.583 1.623 0.252 -0.0358 -0.2687 0.1149 3371TIP3 H127157 5.600 1.533 0.225 -0.0886 -0.1062 -0.4878 3371TIP3 H227158 5.538 1.662 0.177 1.2368 0.6539 -0.2123 3372TIP3 OH227159 0.436 6.424 1.354 0.1808 -0.0628 -0.2366 3372TIP3 H127160 0.343 6.403 1.360 0.5107 -1.6807 -0.3823 3372TIP3 H227161 0.477 6.373 1.424 0.9504 0.7157 -0.1001 3373TIP3 OH227162 6.067 0.686 6.681 -0.3217 0.0331 -0.3772 3373TIP3 H127163 6.082 0.630 6.758 0.3001 -1.2322 -1.3697 3373TIP3 H227164 5.978 0.665 6.654 -0.2106 -0.2370 -0.5436 3374TIP3 OH227165 2.210 4.049 0.559 0.7009 -0.1461 0.3082 3374TIP3 H127166 2.133 4.105 0.555 1.1044 0.5027 1.3659 3374TIP3 H227167 2.269 4.093 0.620 2.6305 0.2894 -1.7321 3375TIP3 OH227168 3.316 2.427 6.782 0.0950 0.0041 -0.6257 3375TIP3 H127169 3.353 2.353 6.733 -0.0102 0.3938 -1.3172 3375TIP3 H227170 3.232 2.443 6.740 0.6562 1.3113 -1.3207 3376TIP3 OH227171 4.253 1.849 2.075 0.1872 -0.0591 0.1564 3376TIP3 H127172 4.160 1.864 2.093 0.3739 -0.7645 1.8617 3376TIP3 H227173 4.256 1.758 2.044 0.3127 -0.0117 0.0276 3377TIP3 OH227174 5.871 1.808 2.125 -0.0314 0.4173 -0.1119 3377TIP3 H127175 5.784 1.776 2.149 -1.1540 1.8078 -2.0488 3377TIP3 H227176 5.929 1.768 2.189 -2.0658 -0.6456 1.1960 3378TIP3 OH227177 3.849 4.986 7.028 0.0669 -0.1496 0.3656 3378TIP3 H127178 3.869 4.987 6.935 1.0090 1.3958 0.5288 3378TIP3 H227179 3.757 5.014 7.033 -0.1992 -0.9201 -0.1229 3379TIP3 OH227180 2.483 3.221 5.747 -0.8361 -0.0406 0.0273 3379TIP3 H127181 2.488 3.195 5.839 -0.1062 0.2323 0.0690 3379TIP3 H227182 2.493 3.139 5.699 1.6578 0.1084 0.1558 3380TIP3 OH227183 5.498 3.493 0.777 0.0092 0.2793 0.2311 3380TIP3 H127184 5.507 3.441 0.697 0.1574 -2.1140 1.7082 3380TIP3 H227185 5.436 3.563 0.753 0.4080 -0.0746 -2.0671 3381TIP3 OH227186 0.924 2.256 0.688 -0.1083 0.1030 0.0065 3381TIP3 H127187 0.910 2.287 0.598 0.7382 1.8962 0.4407 3381TIP3 H227188 0.839 2.267 0.730 0.3207 2.9185 0.3825 3382TIP3 OH227189 5.066 0.129 0.396 -0.3327 0.5075 -0.3997 3382TIP3 H127190 4.990 0.156 0.448 -0.3961 0.8483 -0.6616 3382TIP3 H227191 5.056 0.035 0.385 0.3156 0.2185 1.2284 3383TIP3 OH227192 1.377 5.628 7.194 -0.0858 0.1900 0.9468 3383TIP3 H127193 1.434 5.693 7.154 -1.1492 0.0242 -0.9561 3383TIP3 H227194 1.436 5.560 7.227 0.9187 1.2063 1.2690 3384TIP3 OH227195 2.437 4.935 6.360 -0.2515 0.6221 -0.0608 3384TIP3 H127196 2.520 4.981 6.350 -0.7135 1.1966 -1.5542 3384TIP3 H227197 2.462 4.846 6.385 0.8985 0.4811 -1.5726 3385TIP3 OH227198 3.849 0.754 5.666 0.7538 -0.4482 0.1986 3385TIP3 H127199 3.911 0.805 5.615 -1.2551 2.0230 0.0665 3385TIP3 H227200 3.762 0.785 5.639 -0.4727 0.1448 4.1176 3386TIP3 OH227201 3.909 0.971 6.881 0.3305 0.0528 -0.1989 3386TIP3 H127202 3.913 0.962 6.976 0.6890 -0.1573 -0.2302 3386TIP3 H227203 3.836 1.032 6.865 1.1189 1.1670 0.2796 3387TIP3 OH227204 5.360 4.679 1.483 -0.1622 -0.4867 -0.3592 3387TIP3 H127205 5.450 4.707 1.497 0.1216 -1.6480 0.1801 3387TIP3 H227206 5.354 4.594 1.525 -1.8157 0.0453 0.5661 3388TIP3 OH227207 4.489 1.351 6.846 0.4980 0.1887 0.3963 3388TIP3 H127208 4.579 1.334 6.873 -0.1617 -0.6004 2.2444 3388TIP3 H227209 4.439 1.350 6.927 -0.8769 2.9427 -0.2815 3389TIP3 OH227210 0.844 0.145 5.980 0.2741 -0.4545 0.0318 3389TIP3 H127211 0.870 0.233 5.953 -2.3798 0.1947 -0.7433 3389TIP3 H227212 0.904 0.087 5.934 0.5823 0.8839 -1.3587 3390TIP3 OH227213 5.606 1.272 6.570 0.7837 0.7341 -0.1526 3390TIP3 H127214 5.642 1.293 6.657 1.5144 -1.9053 0.2884 3390TIP3 H227215 5.635 1.182 6.554 -1.0710 0.4319 -2.2551 3391TIP3 OH227216 4.839 2.918 5.863 0.4169 0.5384 -0.1616 3391TIP3 H127217 4.866 2.908 5.772 1.7185 -1.1927 0.3728 3391TIP3 H227218 4.759 2.971 5.858 1.2352 1.7140 -2.1699 3392TIP3 OH227219 1.597 2.508 2.067 -0.1161 0.2786 0.9190 3392TIP3 H127220 1.647 2.571 2.119 -0.3077 -0.6341 2.2522 3392TIP3 H227221 1.661 2.445 2.036 -0.3982 -0.9372 2.6957 3393TIP3 OH227222 4.017 4.447 7.197 -0.2898 -0.2090 0.0401 3393TIP3 H127223 4.077 4.476 7.128 -0.7590 0.0735 -0.2488 3393TIP3 H227224 4.038 4.354 7.209 0.3728 -0.0566 0.1120 3394TIP3 OH227225 0.324 2.873 6.344 0.6327 0.2302 0.1015 3394TIP3 H127226 0.305 2.966 6.330 0.6198 0.1744 -0.2622 3394TIP3 H227227 0.394 2.873 6.408 0.0573 0.4668 0.7400 3395TIP3 OH227228 2.181 3.264 6.213 -0.3687 -0.0468 -0.0144 3395TIP3 H127229 2.095 3.263 6.173 -0.9474 0.1308 1.1787 3395TIP3 H227230 2.206 3.172 6.220 -2.6344 -0.5501 4.0330 3396TIP3 OH227231 6.294 1.192 5.466 -0.5131 0.8203 0.2305 3396TIP3 H127232 6.371 1.203 5.409 -0.4454 0.6172 0.2815 3396TIP3 H227233 6.323 1.131 5.533 -0.4686 1.3593 0.7062 3397TIP3 OH227234 2.213 5.546 1.059 -0.3016 0.0539 0.1978 3397TIP3 H127235 2.184 5.485 1.126 0.8915 1.4949 2.1349 3397TIP3 H227236 2.132 5.582 1.022 -0.9820 -1.0654 0.5745 3398TIP3 OH227237 2.208 5.639 0.532 0.2560 -0.0307 0.3260 3398TIP3 H127238 2.122 5.663 0.500 -0.2183 -1.9033 0.0906 3398TIP3 H227239 2.268 5.698 0.486 -0.8656 1.2374 0.4347 3399TIP3 OH227240 1.369 1.765 1.499 -0.3502 -0.1726 -0.8187 3399TIP3 H127241 1.303 1.820 1.456 -1.6696 -0.3864 0.8347 3399TIP3 H227242 1.354 1.778 1.593 3.2167 1.2445 -0.2840 3400TIP3 OH227243 2.447 1.791 6.521 0.2216 -0.0587 -0.9369 3400TIP3 H127244 2.447 1.730 6.447 -0.0706 -0.6574 -0.4546 3400TIP3 H227245 2.373 1.762 6.576 0.8554 -0.0718 -0.0610 3401TIP3 OH227246 0.824 1.280 1.801 0.0735 -0.8898 -0.2888 3401TIP3 H127247 0.730 1.267 1.789 -0.1651 -1.4788 1.8956 3401TIP3 H227248 0.863 1.195 1.779 -0.0912 -1.1697 0.4819 3402TIP3 OH227249 3.759 2.388 7.158 0.6594 -0.1763 -0.1850 3402TIP3 H127250 3.830 2.327 7.180 -0.2569 -0.7520 1.3115 3402TIP3 H227251 3.697 2.380 7.231 -1.4918 -0.5006 -1.9601 3403TIP3 OH227252 0.501 1.648 0.743 -0.1333 -0.0876 -0.1757 3403TIP3 H127253 0.452 1.603 0.675 0.2024 0.2075 -0.6249 3403TIP3 H227254 0.441 1.652 0.818 -0.9701 0.6797 -0.8637 3404TIP3 OH227255 0.533 5.825 6.321 0.4133 0.7571 0.2480 3404TIP3 H127256 0.438 5.820 6.321 0.3181 2.2989 -0.0507 3404TIP3 H227257 0.561 5.735 6.340 -1.1225 0.7573 3.0450 3405TIP3 OH227258 0.298 6.307 0.251 0.1627 0.1380 0.2870 3405TIP3 H127259 0.376 6.317 0.198 -0.5712 -0.0662 -0.8615 3405TIP3 H227260 0.287 6.391 0.294 1.9937 -0.3784 1.8822 3406TIP3 OH227261 5.948 1.037 5.903 -0.1373 0.5534 -0.1231 3406TIP3 H127262 6.028 0.985 5.900 0.5254 1.5085 0.2343 3406TIP3 H227263 5.878 0.974 5.889 0.5740 -0.5709 1.0850 3407TIP3 OH227264 3.508 6.328 1.056 0.0609 -0.6355 0.4261 3407TIP3 H127265 3.467 6.269 0.993 -0.5090 -1.0924 1.2096 3407TIP3 H227266 3.478 6.297 1.142 0.2183 0.4290 0.8864 3408TIP3 OH227267 4.835 3.419 0.766 0.3067 -0.1499 0.4702 3408TIP3 H127268 4.782 3.344 0.738 -0.1741 0.4069 -0.1665 3408TIP3 H227269 4.916 3.380 0.799 -0.3729 -1.0058 1.1752 3409TIP3 OH227270 2.050 1.969 0.079 0.4178 -0.2603 -0.2889 3409TIP3 H127271 2.105 2.037 0.040 -0.3062 -0.7242 -2.2338 3409TIP3 H227272 2.033 1.908 0.007 -1.3300 -0.9495 0.6537 3410TIP3 OH227273 1.202 0.726 1.172 0.3390 0.1726 -0.4441 3410TIP3 H127274 1.150 0.805 1.163 -0.1521 -0.0993 -0.0293 3410TIP3 H227275 1.253 0.738 1.252 0.2114 0.0425 -0.3421 3411TIP3 OH227276 4.862 2.509 0.691 0.0362 -0.1553 -0.5702 3411TIP3 H127277 4.939 2.453 0.701 -0.7033 -1.5713 -2.2678 3411TIP3 H227278 4.843 2.540 0.780 1.1253 -1.7295 0.2618 3412TIP3 OH227279 4.453 0.081 1.259 -0.1152 -0.1514 -0.1765 3412TIP3 H127280 4.362 0.096 1.285 -0.1277 0.0212 -0.3151 3412TIP3 H227281 4.460 6.476 1.246 -0.2034 -0.1976 0.1005 3413TIP3 OH227282 3.056 1.411 1.090 -0.0900 -0.1254 -0.3023 3413TIP3 H127283 3.124 1.383 1.152 1.1572 1.9096 -0.6516 3413TIP3 H227284 3.072 1.358 1.012 -0.1033 -0.9703 0.2559 3414TIP3 OH227285 4.309 6.279 7.368 -0.3707 -0.3297 0.0302 3414TIP3 H127286 4.391 6.259 7.324 -1.2551 -0.3966 -1.6750 3414TIP3 H227287 4.253 6.203 7.351 -1.8120 0.9954 -1.5855 3415TIP3 OH227288 3.786 0.599 7.329 0.5792 0.7181 0.1215 3415TIP3 H127289 3.804 0.541 7.255 -0.4385 -3.0492 2.4975 3415TIP3 H227290 3.872 0.625 7.361 1.0961 0.3463 -0.9304 3416TIP3 OH227291 2.762 0.349 6.946 -0.5452 -0.0751 0.0385 3416TIP3 H127292 2.753 0.382 6.857 -1.1008 1.1495 0.5213 3416TIP3 H227293 2.672 0.330 6.973 -0.3590 -0.6390 0.2663 3417TIP3 OH227294 6.291 4.524 6.307 -0.0306 0.1701 0.5740 3417TIP3 H127295 6.347 4.556 6.236 0.9913 -0.8913 0.8903 3417TIP3 H227296 6.275 4.602 6.361 0.2862 0.6998 -0.0716 3418TIP3 OH227297 3.205 1.593 5.481 0.0052 -0.6238 0.1051 3418TIP3 H127298 3.255 1.596 5.400 -0.1303 0.3815 0.0547 3418TIP3 H227299 3.160 1.508 5.478 0.1163 -0.6584 -0.7950 3419TIP3 OH227300 2.560 0.981 0.474 0.5150 -0.2112 -0.5312 3419TIP3 H127301 2.496 0.932 0.526 -0.9083 0.0701 -1.9421 3419TIP3 H227302 2.518 0.993 0.389 1.4835 2.0352 -0.7652 3420TIP3 OH227303 1.796 4.050 0.802 -0.5672 -0.2443 -0.4969 3420TIP3 H127304 1.817 4.127 0.856 2.0428 0.0604 -1.8118 3420TIP3 H227305 1.751 4.086 0.726 -0.9568 -0.2528 -0.2752 3421TIP3 OH227306 1.160 2.351 0.810 -0.0821 0.4419 0.0322 3421TIP3 H127307 1.216 2.322 0.738 0.8831 -1.4583 1.4553 3421TIP3 H227308 1.071 2.338 0.778 0.3327 -0.3846 -0.8364 3422TIP3 OH227309 2.439 4.346 6.009 -0.1626 0.1660 -0.3636 3422TIP3 H127310 2.470 4.437 6.002 -0.0685 0.4695 2.6730 3422TIP3 H227311 2.398 4.341 6.095 2.0844 -3.2755 0.7424 3423TIP3 OH227312 0.753 1.065 2.104 -0.1927 0.3379 0.1227 3423TIP3 H127313 0.678 1.058 2.163 -1.1691 -0.1620 -1.1437 3423TIP3 H227314 0.813 1.125 2.149 -0.5007 -0.7030 2.0266 3424TIP3 OH227315 6.116 6.088 6.298 0.0135 -0.0162 -0.1141 3424TIP3 H127316 6.123 6.153 6.369 -2.3028 -1.4631 1.5787 3424TIP3 H227317 6.031 6.105 6.258 -0.4872 -1.7468 0.1328 3425TIP3 OH227318 0.892 3.323 0.793 0.6538 0.1937 -0.0086 3425TIP3 H127319 0.876 3.410 0.830 -0.7981 -0.5234 1.1325 3425TIP3 H227320 0.871 3.332 0.700 -1.5861 0.5961 0.4751 3426TIP3 OH227321 0.968 0.130 1.079 -0.0245 -0.5390 -0.3002 3426TIP3 H127322 0.917 0.081 1.143 0.3932 -1.1733 -0.4494 3426TIP3 H227323 0.907 0.144 1.006 0.5867 -3.2139 -1.4482 3427TIP3 OH227324 1.362 3.889 6.664 0.2555 -0.1335 0.0083 3427TIP3 H127325 1.337 3.815 6.719 -0.1227 -1.5863 -2.0241 3427TIP3 H227326 1.293 3.954 6.679 -0.1117 -0.6952 0.8401 3428TIP3 OH227327 0.916 1.010 1.404 -0.6034 -0.2565 0.8682 3428TIP3 H127328 0.863 1.083 1.437 -0.4262 -0.7195 2.2604 3428TIP3 H227329 0.960 0.975 1.482 0.8423 -0.6251 -0.0697 3429TIP3 OH227330 0.258 3.324 1.101 -0.0912 0.3366 0.1485 3429TIP3 H127331 0.232 3.247 1.051 -1.2156 0.6644 0.2045 3429TIP3 H227332 0.267 3.293 1.191 0.8122 -0.0076 -0.0474 3430TIP3 OH227333 5.498 0.521 1.158 0.0368 0.5394 0.1715 3430TIP3 H127334 5.411 0.561 1.160 -0.5992 -0.7199 -0.7214 3430TIP3 H227335 5.541 0.560 1.082 0.5727 1.7497 1.0710 3431TIP3 OH227336 0.322 3.189 0.461 -0.2432 0.0522 0.5159 3431TIP3 H127337 0.278 3.151 0.537 0.3623 -1.2373 0.2528 3431TIP3 H227338 0.327 3.282 0.481 -2.4017 0.1588 0.8879 3432TIP3 OH227339 4.068 3.835 7.510 -0.0619 0.3355 0.0499 3432TIP3 H127340 4.083 3.803 0.074 1.6939 0.6486 -0.1016 3432TIP3 H227341 3.976 3.817 7.494 -0.0948 -0.9553 1.4383 3433TIP3 OH227342 4.273 1.734 6.420 -0.1580 1.0434 -0.1372 3433TIP3 H127343 4.188 1.730 6.464 -0.3998 -0.4921 -0.6892 3433TIP3 H227344 4.270 1.664 6.356 0.7034 2.3524 -1.6892 3434TIP3 OH227345 0.943 0.169 6.361 0.2598 -0.3218 0.6018 3434TIP3 H127346 0.949 0.134 6.450 -1.9576 -0.0985 0.8788 3434TIP3 H227347 0.876 0.116 6.319 -0.8796 1.4892 0.0239 3435TIP3 OH227348 1.273 0.316 0.962 0.0384 -0.5778 -0.0585 3435TIP3 H127349 1.245 0.346 1.049 -1.3016 -0.1319 -0.6234 3435TIP3 H227350 1.346 0.374 0.940 -1.0471 0.8150 -0.1577 3436TIP3 OH227351 0.118 3.647 7.303 -0.1707 0.3408 0.1632 3436TIP3 H127352 0.130 3.677 7.393 3.5616 0.0691 -0.0875 3436TIP3 H227353 0.167 3.564 7.299 2.1952 1.6950 -2.6837 3437TIP3 OH227354 5.978 5.113 5.833 -0.4403 -0.0982 -0.1256 3437TIP3 H127355 5.978 5.042 5.897 0.7790 -0.2211 -0.2408 3437TIP3 H227356 6.026 5.077 5.758 -0.0838 0.7393 -0.3046 3438TIP3 OH227357 5.447 1.183 0.700 0.1549 -0.2949 -0.4589 3438TIP3 H127358 5.394 1.129 0.642 1.3385 -1.6909 -0.3045 3438TIP3 H227359 5.489 1.246 0.641 -0.1137 -0.4735 -0.8483 3439TIP3 OH227360 6.167 5.240 0.418 0.2204 0.2416 0.1544 3439TIP3 H127361 6.112 5.300 0.368 0.6368 1.5547 1.1902 3439TIP3 H227362 6.106 5.195 0.477 0.0878 0.8733 0.5167 3440TIP3 OH227363 1.857 3.179 7.314 -0.6371 0.3186 0.1891 3440TIP3 H127364 1.769 3.198 7.348 -0.2164 2.6275 0.1830 3440TIP3 H227365 1.864 3.232 7.235 0.8978 0.5392 0.4399 3441TIP3 OH227366 2.434 1.830 0.374 0.2360 -0.0284 -0.7186 3441TIP3 H127367 2.413 1.737 0.363 0.8267 -0.3741 0.8765 3441TIP3 H227368 2.404 1.871 0.292 -0.6371 -1.5053 -1.1755 3442TIP3 OH227369 5.341 2.786 6.136 0.0746 -0.0966 0.7120 3442TIP3 H127370 5.417 2.734 6.111 -0.9630 -0.2631 -2.5731 3442TIP3 H227371 5.364 2.876 6.113 -0.7629 -0.1770 -0.5054 3443TIP3 OH227372 1.344 3.573 6.560 0.5310 -0.1277 -0.1769 3443TIP3 H127373 1.374 3.609 6.643 -0.5773 0.2256 0.0822 3443TIP3 H227374 1.261 3.616 6.543 0.5550 -0.4778 -1.2855 3444TIP3 OH227375 5.532 6.318 0.538 -0.0404 0.2837 -0.6004 3444TIP3 H127376 5.597 6.261 0.579 -1.6763 -1.0955 0.1667 3444TIP3 H227377 5.547 6.309 0.444 0.9535 0.1137 -0.4375 3445TIP3 OH227378 5.185 0.598 6.189 0.0645 -0.2498 0.2630 3445TIP3 H127379 5.234 0.522 6.220 -0.6056 -0.8390 -0.0786 3445TIP3 H227380 5.243 0.673 6.204 0.3136 -0.6963 1.5948 3446TIP3 OH227381 1.093 0.779 1.632 0.1240 -0.0433 -0.0079 3446TIP3 H127382 1.030 0.709 1.644 1.1464 -1.1992 -1.0743 3446TIP3 H227383 1.178 0.736 1.631 0.6685 0.8589 -2.7691 3447TIP3 OH227384 1.526 4.238 0.352 0.2766 -0.1132 -0.2279 3447TIP3 H127385 1.593 4.307 0.347 0.6739 -0.5856 -1.8968 3447TIP3 H227386 1.468 4.256 0.278 0.3615 -1.5525 -0.6628 3448TIP3 OH227387 2.958 0.114 1.022 -0.3437 -0.1684 0.2598 3448TIP3 H127388 3.039 0.160 1.044 0.5325 -0.6543 -1.7050 3448TIP3 H227389 2.906 0.116 1.102 1.4860 0.4128 1.4857 3449TIP3 OH227390 3.661 4.015 6.438 0.0298 0.5120 0.3666 3449TIP3 H127391 3.700 4.075 6.374 -0.2030 -0.0150 -0.2743 3449TIP3 H227392 3.734 3.990 6.496 0.8408 -1.0239 -1.2363 3450TIP3 OH227393 2.793 3.481 1.661 0.0216 -0.2074 -0.6151 3450TIP3 H127394 2.877 3.436 1.659 0.0488 -0.2554 0.8308 3450TIP3 H227395 2.740 3.429 1.722 0.2284 1.9669 1.5759 3451TIP3 OH227396 1.264 2.097 6.485 -0.6107 0.4594 0.1092 3451TIP3 H127397 1.225 2.044 6.554 0.9809 -1.7448 -0.5640 3451TIP3 H227398 1.218 2.070 6.405 -0.6676 1.0569 -0.0633 3452TIP3 OH227399 4.750 1.603 0.755 -0.7665 -0.0287 0.3970 3452TIP3 H127400 4.794 1.561 0.830 -0.1308 -0.2532 -0.0906 3452TIP3 H227401 4.779 1.694 0.760 1.8960 -0.6649 -1.3812 3453TIP3 OH227402 3.529 2.471 6.481 0.7109 -0.3725 -0.1243 3453TIP3 H127403 3.485 2.386 6.478 0.5358 -0.2529 -1.6255 3453TIP3 H227404 3.622 2.449 6.490 0.7902 -0.8009 -1.6012 3454TIP3 OH227405 3.635 0.104 6.186 -0.0726 0.1633 -0.4606 3454TIP3 H127406 3.697 0.108 6.259 1.0556 2.0827 -1.4777 3454TIP3 H227407 3.553 0.139 6.222 -0.2657 -1.1904 0.5197 3455TIP3 OH227408 4.892 3.287 0.393 -0.7170 0.1539 0.0614 3455TIP3 H127409 4.979 3.293 0.432 -1.0611 1.0968 0.7231 3455TIP3 H227410 4.893 3.351 0.322 -1.5813 1.9059 1.5426 3456TIP3 OH227411 6.271 4.899 5.790 0.3944 -0.0792 -0.0557 3456TIP3 H127412 6.253 4.886 5.883 0.3354 -1.2061 -0.2054 3456TIP3 H227413 6.238 4.819 5.748 0.2511 0.4898 -1.0702 3457TIP3 OH227414 4.714 2.896 6.229 -0.4250 -0.0936 -0.4104 3457TIP3 H127415 4.784 2.905 6.164 -0.6643 1.9117 -0.4346 3457TIP3 H227416 4.759 2.863 6.307 0.2296 -0.4548 -0.9204 3458TIP3 OH227417 4.829 2.808 5.425 -0.2182 0.4607 0.1968 3458TIP3 H127418 4.840 2.853 5.342 -0.7794 0.8944 0.3517 3458TIP3 H227419 4.862 2.869 5.491 -0.2146 0.3109 0.3369 3459TIP3 OH227420 1.154 3.706 7.267 -0.3382 0.2636 0.4729 3459TIP3 H127421 1.218 3.656 7.319 -0.9679 -2.6210 -1.2784 3459TIP3 H227422 1.207 3.751 7.202 0.2082 1.6067 1.7787 3460TIP3 OH227423 3.645 3.615 6.923 -0.2022 0.2837 -0.2824 3460TIP3 H127424 3.726 3.573 6.893 0.8782 1.5986 0.6436 3460TIP3 H227425 3.622 3.676 6.853 -1.6133 -1.5280 -1.4969 3461TIP3 OH227426 1.145 3.705 6.763 0.3297 -0.0293 -0.6911 3461TIP3 H127427 1.054 3.730 6.771 -0.2154 -1.7029 -1.2111 3461TIP3 H227428 1.159 3.642 6.834 1.4544 1.1058 0.1570 3462TIP3 OH227429 2.118 1.331 0.703 -0.2679 -1.2038 0.4532 3462TIP3 H127430 2.149 1.421 0.715 0.3978 -1.0748 -1.7939 3462TIP3 H227431 2.025 1.335 0.727 -0.6439 0.4855 -1.0403 3463TIP3 OH227432 2.315 3.357 6.659 0.0915 0.4343 -0.4518 3463TIP3 H127433 2.261 3.312 6.724 -0.1240 -0.7035 -1.3806 3463TIP3 H227434 2.254 3.386 6.592 0.6175 -1.2300 -1.7220 3464TIP3 OH227435 1.538 1.900 1.955 0.1436 0.0872 -0.1411 3464TIP3 H127436 1.614 1.862 2.000 0.1097 1.1779 0.8629 3464TIP3 H227437 1.471 1.832 1.961 0.5905 -0.3353 0.1849 3465TIP3 OH227438 6.110 3.459 1.074 -0.5195 -0.0288 -0.0906 3465TIP3 H127439 6.039 3.482 1.014 -1.5377 1.3099 1.5671 3465TIP3 H227440 6.163 3.538 1.081 0.0224 -0.4119 0.2102 3466TIP3 OH227441 0.885 0.798 7.162 0.2633 0.5421 0.8178 3466TIP3 H127442 0.889 0.838 7.248 -1.7303 0.6997 0.8887 3466TIP3 H227443 0.916 0.708 7.175 -1.0704 0.2289 1.9404 3467TIP3 OH227444 3.956 1.532 0.979 0.1627 -0.4146 0.5498 3467TIP3 H127445 4.006 1.613 0.981 -1.0343 0.4617 -1.6071 3467TIP3 H227446 4.012 1.470 0.933 -0.8676 0.8118 -2.6653 3468TIP3 OH227447 0.129 5.450 0.405 0.7512 -0.1221 0.4507 3468TIP3 H127448 0.163 5.435 0.316 -0.8880 0.5633 -0.3322 3468TIP3 H227449 0.101 5.363 0.434 1.0306 -0.3008 0.1986 3469TIP3 OH227450 5.347 3.050 6.244 -0.3105 0.5480 -0.4988 3469TIP3 H127451 5.410 2.995 6.292 -1.1426 -1.3372 -1.4708 3469TIP3 H227452 5.271 3.054 6.301 1.0942 4.2516 1.4811 3470TIP3 OH227453 1.318 5.562 6.419 -0.0842 -0.5380 -0.0003 3470TIP3 H127454 1.355 5.499 6.482 -1.0224 2.0820 3.4888 3470TIP3 H227455 1.226 5.571 6.446 -0.2272 1.5444 -1.0060 3471TIP3 OH227456 3.591 2.286 5.758 -0.8653 -0.1923 -0.2868 3471TIP3 H127457 3.681 2.317 5.765 -0.8774 -0.4930 1.6302 3471TIP3 H227458 3.579 2.268 5.664 0.5921 1.1744 -0.7813 3472TIP3 OH227459 0.554 2.034 1.354 -0.7374 0.0330 0.4017 3472TIP3 H127460 0.487 2.088 1.395 -0.7968 1.2147 -1.1560 3472TIP3 H227461 0.621 2.023 1.422 -2.9879 -2.3170 2.4804 3473TIP3 OH227462 0.708 0.086 6.878 -0.5615 0.3815 -0.1854 3473TIP3 H127463 0.621 0.063 6.845 -1.4907 2.6599 0.4991 3473TIP3 H227464 0.691 0.140 6.954 1.4812 0.8381 -0.0033 3474TIP3 OH227465 1.975 2.074 6.994 0.1490 -0.8501 0.5446 3474TIP3 H127466 2.052 2.103 7.043 2.0924 0.0699 -2.6984 3474TIP3 H227467 1.915 2.149 6.998 1.1840 0.0542 -0.1642 3475TIP3 OH227468 5.211 3.891 1.201 0.1348 -0.2223 -0.3712 3475TIP3 H127469 5.256 3.973 1.184 -1.1085 0.8541 1.1932 3475TIP3 H227470 5.145 3.885 1.132 -1.0620 1.1603 0.5686 3476TIP3 OH227471 4.706 4.570 6.119 -0.3150 -0.1190 -0.4173 3476TIP3 H127472 4.755 4.488 6.126 0.3024 0.0736 -1.9533 3476TIP3 H227473 4.774 4.637 6.110 -0.8251 0.4090 -0.4032 3477TIP3 OH227474 4.309 4.763 0.271 0.4275 0.2729 0.2080 3477TIP3 H127475 4.268 4.686 0.233 -0.3585 0.7962 -0.0266 3477TIP3 H227476 4.398 4.735 0.292 -0.3319 -1.1811 1.6753 3478TIP3 OH227477 4.423 2.863 1.301 0.7110 -0.0855 -0.0385 3478TIP3 H127478 4.445 2.818 1.383 -0.0681 0.9729 0.7814 3478TIP3 H227479 4.444 2.954 1.317 2.1873 -0.0897 -1.6561 3479TIP3 OH227480 5.785 3.271 1.424 0.0410 0.4021 -0.2163 3479TIP3 H127481 5.740 3.199 1.380 1.5665 -1.0137 0.4228 3479TIP3 H227482 5.750 3.271 1.513 1.4865 -0.9555 0.3977 3480TIP3 OH227483 3.678 1.556 1.352 0.0260 -0.4924 -0.4583 3480TIP3 H127484 3.710 1.619 1.287 1.6170 1.6249 2.1777 3480TIP3 H227485 3.584 1.551 1.336 -0.3354 3.1821 -0.4465 3481TIP3 OH227486 6.023 2.009 1.373 -0.2283 0.6852 -0.2363 3481TIP3 H127487 5.989 1.992 1.285 -0.1872 2.0027 -0.5277 3481TIP3 H227488 6.041 1.922 1.409 -1.5175 0.0624 -1.0126 3482TIP3 OH227489 1.713 1.261 0.535 0.2223 -0.5888 0.1433 3482TIP3 H127490 1.644 1.211 0.578 -0.0918 0.1570 0.5273 3482TIP3 H227491 1.669 1.305 0.462 0.5023 -0.8968 -0.2151 3483TIP3 OH227492 3.421 2.943 6.690 -0.3700 0.3361 0.1947 3483TIP3 H127493 3.426 2.935 6.595 -2.5652 -0.7225 0.1039 3483TIP3 H227494 3.350 2.885 6.715 -0.7590 1.6312 2.3555 3484TIP3 OH227495 3.477 1.227 0.520 -0.1417 -0.2051 -0.6594 3484TIP3 H127496 3.470 1.167 0.594 0.1797 1.0789 0.4524 3484TIP3 H227497 3.390 1.225 0.479 -1.0809 0.7859 1.1752 3485TIP3 OH227498 3.869 0.071 0.645 0.2819 0.1030 0.5686 3485TIP3 H127499 3.813 0.025 0.582 0.6090 0.6207 -0.1302 3485TIP3 H227500 3.934 0.007 0.671 1.4128 0.4225 -1.2418 3486TIP3 OH227501 1.504 2.813 6.939 -0.5041 -0.1890 -0.1348 3486TIP3 H127502 1.510 2.734 6.885 -0.7010 1.5195 -2.8107 3486TIP3 H227503 1.422 2.854 6.913 -0.4936 0.8327 1.3444 3487TIP3 OH227504 5.433 1.539 0.697 -0.0934 -0.1886 0.3409 3487TIP3 H127505 5.422 1.633 0.712 0.0117 -0.0246 -0.5946 3487TIP3 H227506 5.527 1.527 0.689 -0.0205 -0.5535 1.5329 3488TIP3 OH227507 1.410 5.600 6.166 0.1458 0.2394 -0.6726 3488TIP3 H127508 1.379 5.591 6.256 -0.1435 2.5191 -0.4794 3488TIP3 H227509 1.381 5.688 6.139 0.9230 -0.0697 -2.7092 3489TIP3 OH227510 3.611 0.121 7.359 -0.3904 -0.5969 0.4813 3489TIP3 H127511 3.551 0.125 7.285 1.5342 1.6954 -1.1004 3489TIP3 H227512 3.643 0.211 7.369 -0.0199 -0.9568 3.6802 3490TIP3 OH227513 5.392 6.008 7.027 0.1088 0.3772 0.3338 3490TIP3 H127514 5.348 6.092 7.038 -0.1016 0.4601 -0.9469 3490TIP3 H227515 5.481 6.030 7.001 -0.1812 0.2318 -0.8520 3491TIP3 OH227516 4.974 0.670 7.513 0.2622 -0.6084 0.3283 3491TIP3 H127517 5.051 0.667 7.456 -0.9746 0.5896 -1.5156 3491TIP3 H227518 4.980 0.756 0.030 0.9504 -1.3246 1.7575 3492TIP3 OH227519 5.361 4.057 1.718 0.4181 -0.3356 0.9472 3492TIP3 H127520 5.356 4.147 1.752 0.5372 0.0194 0.0401 3492TIP3 H227521 5.274 4.020 1.736 -0.2880 0.5942 -0.3908 3493TIP3 OH227522 0.209 0.092 0.705 0.4482 -0.4952 -0.1122 3493TIP3 H127523 0.269 0.159 0.670 -2.0217 1.8331 -0.2311 3493TIP3 H227524 0.129 0.103 0.654 -0.5323 -2.6459 0.8465 3494TIP3 OH227525 5.349 4.182 2.273 0.5990 -0.1742 0.0450 3494TIP3 H127526 5.437 4.209 2.245 -0.1056 0.4213 -1.7717 3494TIP3 H227527 5.292 4.208 2.200 -0.6594 -3.2924 -0.2256 3495TIP3 OH227528 1.869 3.259 1.226 -0.1030 -0.4089 -0.4524 3495TIP3 H127529 1.899 3.266 1.135 -1.1550 -0.3209 -0.7974 3495TIP3 H227530 1.906 3.336 1.269 0.9741 -0.8043 -0.6261 3496TIP3 OH227531 5.044 5.832 5.766 0.4548 0.5912 -0.5310 3496TIP3 H127532 5.042 5.916 5.812 -0.7528 1.2522 -1.7221 3496TIP3 H227533 4.969 5.784 5.801 1.1926 -0.0482 0.2076 3497TIP3 OH227534 3.262 3.972 6.953 -0.0045 0.5640 0.0623 3497TIP3 H127535 3.194 4.025 6.996 -0.0490 1.0117 -0.5536 3497TIP3 H227536 3.221 3.886 6.942 0.2393 0.2299 1.5107 3498TIP3 OH227537 3.134 2.535 5.692 -0.0818 0.3751 0.1213 3498TIP3 H127538 3.133 2.586 5.611 -2.7403 -0.7074 -0.6327 3498TIP3 H227539 3.163 2.447 5.665 0.8072 0.4704 0.7159 3499TIP3 OH227540 3.290 5.292 0.278 -0.0864 0.0632 -0.4376 3499TIP3 H127541 3.254 5.272 0.192 2.7813 -1.4335 -1.3946 3499TIP3 H227542 3.363 5.351 0.261 1.6415 -1.6078 0.6767 3500TIP3 OH227543 5.078 2.466 1.371 -0.6357 0.2600 -0.0322 3500TIP3 H127544 5.018 2.478 1.444 -1.1384 1.0361 -0.5483 3500TIP3 H227545 5.022 2.448 1.296 -0.0248 -4.9637 0.4241 3501TIP3 OH227546 2.417 2.784 7.075 -0.2464 -0.0311 -0.2137 3501TIP3 H127547 2.495 2.773 7.130 -1.7716 1.0136 2.3176 3501TIP3 H227548 2.399 2.697 7.040 1.8904 -0.3388 -0.7278 3502TIP3 OH227549 1.714 6.208 6.346 -0.1934 -0.1686 -0.2757 3502TIP3 H127550 1.718 6.292 6.392 0.3941 -0.9316 1.1348 3502TIP3 H227551 1.642 6.217 6.285 0.5938 1.7794 -1.0007 3503TIP3 OH227552 2.077 0.009 1.790 0.2160 0.4168 -0.1457 3503TIP3 H127553 2.097 6.409 1.762 -1.2893 0.0894 -0.2667 3503TIP3 H227554 2.101 0.011 1.883 1.2875 0.2359 -0.4087 3504TIP3 OH227555 5.604 3.072 1.367 0.3356 0.8433 0.4662 3504TIP3 H127556 5.527 3.040 1.415 0.7305 -0.3511 0.3176 3504TIP3 H227557 5.567 3.108 1.286 -0.0936 0.5492 0.5250 3505TIP3 OH227558 4.609 2.066 0.466 -0.2684 -0.4769 0.4232 3505TIP3 H127559 4.630 2.156 0.492 1.3419 -0.3832 -1.0327 3505TIP3 H227560 4.609 2.068 0.371 -1.4432 -1.7796 0.3624 3506TIP3 OH227561 2.521 0.788 7.113 0.6740 0.4888 0.2353 3506TIP3 H127562 2.556 0.699 7.108 -0.9412 -0.1044 -1.1221 3506TIP3 H227563 2.441 0.787 7.061 0.4637 2.6859 0.3839 3507TIP3 OH227564 0.435 4.322 6.576 -0.5122 -0.3653 -0.4624 3507TIP3 H127565 0.413 4.260 6.507 -2.3913 -1.4901 1.0299 3507TIP3 H227566 0.449 4.405 6.531 0.1640 -1.4403 -2.3323 3508TIP3 OH227567 3.043 0.347 6.795 -0.5977 -0.5473 -0.0018 3508TIP3 H127568 2.968 0.391 6.834 1.3197 2.7193 0.3812 3508TIP3 H227569 3.037 0.368 6.702 0.4867 0.9384 0.2258 3509TIP3 OH227570 6.061 1.541 1.624 0.8961 -0.2607 -0.4476 3509TIP3 H127571 6.135 1.510 1.572 0.1661 -1.9800 -0.4902 3509TIP3 H227572 6.097 1.552 1.712 1.2784 -0.7385 -0.5449 3510TIP3 OH227573 2.332 6.117 6.426 -0.2714 -0.3534 0.5509 3510TIP3 H127574 2.381 6.198 6.437 -1.2891 0.2027 1.1421 3510TIP3 H227575 2.398 6.051 6.404 0.6460 0.5006 0.7147 3511TIP3 OH227576 4.895 3.528 0.270 -0.0451 -0.1293 0.3811 3511TIP3 H127577 4.804 3.557 0.282 -0.5449 -0.4775 -2.1338 3511TIP3 H227578 4.897 3.491 0.182 2.8662 1.0729 -0.1623 3512TIP3 OH227579 0.202 4.473 1.680 -0.2416 -0.3094 0.1484 3512TIP3 H127580 0.108 4.480 1.662 -0.0812 0.3123 -0.5191 3512TIP3 H227581 0.223 4.381 1.665 -0.4835 -0.1789 -1.0858 3513TIP3 OH227582 1.932 3.526 7.407 -0.0136 0.1431 0.0427 3513TIP3 H127583 1.919 3.522 7.312 -1.2568 -0.4309 0.2201 3513TIP3 H227584 1.973 3.611 7.421 0.5330 0.0761 -1.0460 3514TIP3 OH227585 6.187 1.216 1.691 -0.2294 -0.1942 0.4079 3514TIP3 H127586 6.248 1.272 1.739 -1.0169 0.3118 0.8439 3514TIP3 H227587 6.161 1.150 1.755 0.9513 -1.3026 -0.1968 3515TIP3 OH227588 4.499 5.700 1.156 -0.3614 -0.3787 -0.1326 3515TIP3 H127589 4.528 5.776 1.207 0.9813 -0.5791 -0.5529 3515TIP3 H227590 4.537 5.715 1.069 0.9195 -2.0714 0.0850 3516TIP3 OH227591 5.832 3.226 7.106 0.1395 -0.0309 0.4535 3516TIP3 H127592 5.786 3.308 7.094 -1.4505 -0.9802 -0.1860 3516TIP3 H227593 5.781 3.179 7.172 1.0808 -0.4997 0.8787 3517TIP3 OH227594 2.042 2.535 0.152 -0.4899 -0.1824 -0.1274 3517TIP3 H127595 2.027 2.629 0.147 -1.0587 -0.2823 -0.4165 3517TIP3 H227596 1.977 2.503 0.215 -0.0596 -0.3311 0.2412 3518TIP3 OH227597 6.411 4.278 7.137 0.9156 0.2394 0.2900 3518TIP3 H127598 6.344 4.221 7.100 0.1829 0.8193 0.6981 3518TIP3 H227599 6.480 4.219 7.168 0.6769 -0.3471 -0.2934 3519TIP3 OH227600 2.322 0.453 7.148 0.3551 -0.5126 -0.8202 3519TIP3 H127601 2.228 0.436 7.150 0.3425 -0.4445 -0.8470 3519TIP3 H227602 2.335 0.503 7.068 0.5759 -1.5301 -1.4434 3520TIP3 OH227603 6.414 2.532 0.437 0.0036 -0.2284 -0.2282 3520TIP3 H127604 6.484 2.528 0.372 -0.0653 -2.2818 -0.2347 3520TIP3 H227605 6.391 2.625 0.441 2.6242 0.5152 -0.3149 3521TIP3 OH227606 0.923 0.211 6.690 0.1462 0.0469 -0.4268 3521TIP3 H127607 0.868 0.289 6.684 1.2587 0.8757 -0.1472 3521TIP3 H227608 0.861 0.139 6.705 -0.8805 0.8924 -0.5011 3522TIP3 OH227609 0.493 0.199 0.431 -0.6169 0.2277 -0.0260 3522TIP3 H127610 0.502 0.111 0.468 0.6271 -0.0865 -1.0023 3522TIP3 H227611 0.512 0.258 0.504 -1.1683 -0.3111 0.5681 3523TIP3 OH227612 3.893 5.659 0.209 0.2431 -0.2558 -0.0821 3523TIP3 H127613 3.859 5.679 0.296 0.2772 0.8090 -0.3067 3523TIP3 H227614 3.850 5.722 0.151 0.4347 -0.7708 -0.7980 3524TIP3 OH227615 0.328 1.219 0.761 0.6257 0.0784 -0.2967 3524TIP3 H127616 0.288 1.235 0.847 1.0753 2.4934 -0.4746 3524TIP3 H227617 0.422 1.221 0.778 0.7320 -1.1006 -0.6241 3525TIP3 OH227618 0.742 3.695 6.606 0.2592 -0.3149 0.1422 3525TIP3 H127619 0.758 3.653 6.521 -0.2751 0.7616 -0.5145 3525TIP3 H227620 0.749 3.789 6.588 -0.9115 -0.0252 1.0703 3526TIP3 OH227621 2.520 1.505 1.379 -0.2237 -0.4033 -0.2856 3526TIP3 H127622 2.561 1.591 1.390 -2.9753 1.0109 -0.3452 3526TIP3 H227623 2.459 1.497 1.452 -1.6180 -1.3178 -1.4868 3527TIP3 OH227624 3.774 3.912 6.989 -0.2974 -0.1805 0.2420 3527TIP3 H127625 3.684 3.902 7.020 -0.5405 0.5821 -0.1970 3527TIP3 H227626 3.826 3.911 7.069 -0.9659 2.2778 0.8189 3528TIP3 OH227627 2.138 0.190 7.463 0.4058 0.6419 0.3678 3528TIP3 H127628 2.181 0.106 7.451 -0.0735 0.3865 0.4438 3528TIP3 H227629 2.083 0.201 7.385 -0.5318 0.2829 0.9607 3529TIP3 OH227630 4.662 2.679 5.904 -0.2443 0.7924 -0.4706 3529TIP3 H127631 4.714 2.745 5.950 0.5071 -1.2015 1.7595 3529TIP3 H227632 4.717 2.651 5.831 -0.2472 2.0461 -0.9750 3530TIP3 OH227633 2.825 0.412 0.292 -0.3947 0.0449 0.2251 3530TIP3 H127634 2.824 0.491 0.237 0.1689 -0.0591 0.0593 3530TIP3 H227635 2.765 0.432 0.364 0.1198 0.8187 0.4526 3531TIP3 OH227636 2.553 3.223 6.723 0.1074 0.1384 -0.3716 3531TIP3 H127637 2.566 3.133 6.755 0.2100 0.1655 -0.3342 3531TIP3 H227638 2.461 3.242 6.740 0.1291 0.1047 -0.2105 3532TIP3 OH227639 3.085 1.601 0.073 0.3127 0.1931 -0.5171 3532TIP3 H127640 3.097 1.594 0.167 -0.7421 0.2296 -0.3698 3532TIP3 H227641 2.993 1.625 0.062 0.8702 2.1447 -1.4751 3533TIP3 OH227642 3.819 1.440 6.065 -0.2039 -0.2123 0.9003 3533TIP3 H127643 3.793 1.469 5.978 1.1239 0.1760 0.6124 3533TIP3 H227644 3.799 1.347 6.066 2.0522 -0.8199 -0.7741 3534TIP3 OH227645 5.118 3.122 7.107 -0.1697 -1.0247 0.1736 3534TIP3 H127646 5.178 3.119 7.032 -0.9594 -1.4027 -0.4572 3534TIP3 H227647 5.084 3.211 7.107 -2.4416 -1.8005 -1.7841 3535TIP3 OH227648 5.926 5.820 5.556 0.1713 0.3670 0.3492 3535TIP3 H127649 5.940 5.912 5.580 -3.2900 1.2338 -0.3440 3535TIP3 H227650 5.885 5.781 5.633 -1.2975 0.3146 -0.4289 3536TIP3 OH227651 6.295 1.456 1.500 -0.0351 0.4185 0.3140 3536TIP3 H127652 6.299 1.362 1.481 -0.5656 0.3244 0.6545 3536TIP3 H227653 6.377 1.491 1.466 -0.2240 -0.0220 -0.6421 3537TIP3 OH227654 0.096 1.727 0.088 0.3314 0.2888 -0.6776 3537TIP3 H127655 0.000 1.732 0.086 0.3493 0.6463 -0.7569 3537TIP3 H227656 0.116 1.685 0.172 0.0152 -2.7429 -2.0057 3538TIP3 OH227657 1.195 2.446 1.112 -0.0526 0.0850 0.0793 3538TIP3 H127658 1.226 2.355 1.111 0.1679 0.1387 -1.4868 3538TIP3 H227659 1.175 2.464 1.203 1.2039 -1.1067 0.6322 3539TIP3 OH227660 5.414 5.935 6.212 0.5193 0.0807 0.2439 3539TIP3 H127661 5.398 5.845 6.183 -0.3853 0.9523 -2.1467 3539TIP3 H227662 5.497 5.959 6.170 1.3033 0.0667 1.7167 3540TIP3 OH227663 2.175 4.806 1.552 0.2322 0.5203 0.1533 3540TIP3 H127664 2.122 4.728 1.540 1.4198 -0.2159 -0.4740 3540TIP3 H227665 2.239 4.782 1.618 0.9756 0.7474 -0.4619 3541TIP3 OH227666 6.258 0.867 0.094 0.3183 0.2113 -0.0031 3541TIP3 H127667 6.263 0.945 0.150 -1.5118 -0.9792 1.9780 3541TIP3 H227668 6.177 0.824 0.120 0.4518 -1.5330 -2.1920 3542TIP3 OH227669 3.653 2.855 7.202 0.0506 0.5575 -0.1870 3542TIP3 H127670 3.643 2.760 7.192 2.1872 0.2020 0.5304 3542TIP3 H227671 3.742 2.873 7.174 0.1193 2.1681 0.9107 3543TIP3 OH227672 0.693 3.790 6.121 -0.1197 -0.3129 -0.0300 3543TIP3 H127673 0.600 3.808 6.133 -0.2192 -0.8388 -0.0049 3543TIP3 H227674 0.711 3.813 6.030 -0.2193 0.0157 0.0327 3544TIP3 OH227675 3.871 0.388 6.267 -0.1061 -0.3887 -0.1990 3544TIP3 H127676 3.825 0.419 6.346 -1.9683 -0.6351 -1.1164 3544TIP3 H227677 3.904 0.468 6.225 0.2119 -0.1893 0.4221 3545TIP3 OH227678 3.245 4.832 6.655 -0.2243 -0.9369 -0.3976 3545TIP3 H127679 3.237 4.740 6.683 3.1686 -0.9200 1.1864 3545TIP3 H227680 3.284 4.826 6.568 -1.5045 -0.9634 -0.9849 3546TIP3 OH227681 5.028 2.313 0.794 0.0774 -0.4934 0.5496 3546TIP3 H127682 5.040 2.253 0.720 0.7174 -1.2712 1.2593 3546TIP3 H227683 5.116 2.329 0.827 -0.2523 -0.8163 1.6428 3547TIP3 OH227684 0.082 1.129 0.947 0.1832 -0.3324 0.3964 3547TIP3 H127685 0.007 1.075 0.971 -0.3152 0.3324 0.3567 3547TIP3 H227686 0.119 1.085 0.870 -1.4591 0.4964 -0.9211 3548TIP3 OH227687 3.782 3.870 7.493 0.5733 -0.4417 0.3721 3548TIP3 H127688 3.737 3.786 7.500 1.9503 -1.2373 0.0521 3548TIP3 H227689 3.762 3.916 0.050 -1.0034 -0.6507 0.1167 3549TIP3 OH227690 0.797 5.722 7.019 0.2441 -0.1494 0.0325 3549TIP3 H127691 0.762 5.700 6.932 1.9889 1.3191 -1.1218 3549TIP3 H227692 0.726 5.771 7.062 0.2709 1.5350 -1.6840 3550TIP3 OH227693 1.013 1.832 0.482 0.7124 0.1326 0.1885 3550TIP3 H127694 0.988 1.871 0.566 0.7621 1.5534 -0.4445 3550TIP3 H227695 1.046 1.745 0.506 3.3644 1.4982 1.9586 3551TIP3 OH227696 1.764 0.474 7.168 0.2680 0.1203 -0.2130 3551TIP3 H127697 1.761 0.400 7.107 -2.5523 2.0809 -2.7758 3551TIP3 H227698 1.685 0.464 7.221 0.7986 0.3861 0.6355 3552TIP3 OH227699 0.494 5.918 0.862 -0.6863 0.7891 -0.0952 3552TIP3 H127700 0.491 5.847 0.797 0.3097 1.3886 -0.8183 3552TIP3 H227701 0.437 5.986 0.826 1.3715 1.9343 -1.3841 3553TIP3 OH227702 5.003 0.003 0.084 0.1960 -0.3634 0.6441 3553TIP3 H127703 5.080 6.448 0.120 0.7166 0.4055 0.4946 3553TIP3 H227704 5.038 0.077 0.035 -0.5813 -0.7036 -0.4476 3554TIP3 OH227705 1.980 6.103 5.950 -0.0733 -0.1461 0.4125 3554TIP3 H127706 2.026 6.027 5.985 1.2738 0.0690 -0.8312 3554TIP3 H227707 1.888 6.088 5.974 0.4997 -0.9045 2.3704 3555TIP3 OH227708 2.065 0.556 1.015 0.7652 0.2555 -0.5774 3555TIP3 H127709 2.133 0.620 1.037 1.2428 -0.7162 0.8862 3555TIP3 H227710 2.109 0.492 0.959 1.0098 -0.2065 0.1216 3556TIP3 OH227711 4.340 0.349 7.437 0.1579 0.5960 -0.5439 3556TIP3 H127712 4.342 0.401 7.517 0.5268 1.3722 -1.0374 3556TIP3 H227713 4.418 0.377 7.388 -0.0473 0.1247 -1.1694 3557TIP3 OH227714 3.263 6.120 1.116 0.2003 -0.4942 0.4773 3557TIP3 H127715 3.293 6.042 1.162 0.7863 0.8405 2.4711 3557TIP3 H227716 3.224 6.175 1.184 0.3609 1.2165 -0.7511 3558TIP3 OH227717 0.048 1.909 5.720 -0.2444 -0.2136 -0.7201 3558TIP3 H127718 0.041 2.004 5.729 -0.8140 0.0492 -3.2238 3558TIP3 H227719 6.446 1.877 5.727 -0.0659 -0.5763 0.0271 3559TIP3 OH227720 3.315 4.691 0.313 -0.4161 -0.0368 -0.3934 3559TIP3 H127721 3.288 4.782 0.299 2.0890 0.5353 -2.4026 3559TIP3 H227722 3.250 4.639 0.267 -1.7797 0.7243 0.6206 3560TIP3 OH227723 4.384 5.292 0.338 -0.4659 -0.2194 0.4203 3560TIP3 H127724 4.290 5.282 0.324 0.0491 -1.8710 -2.7575 3560TIP3 H227725 4.412 5.357 0.274 0.7484 -0.9187 0.2005 3561TIP3 OH227726 1.497 1.795 7.227 0.4615 0.3673 0.2970 3561TIP3 H127727 1.564 1.748 7.277 0.8060 1.0262 0.4609 3561TIP3 H227728 1.427 1.731 7.215 1.0358 -0.2710 0.2907 3562TIP3 OH227729 5.543 4.764 7.296 0.4113 0.3282 -0.1150 3562TIP3 H127730 5.521 4.845 7.342 0.0567 -0.1164 0.5113 3562TIP3 H227731 5.473 4.703 7.320 1.5137 -0.6593 0.7309 3563TIP3 OH227732 1.301 1.077 0.899 0.3781 -0.0478 -0.3595 3563TIP3 H127733 1.304 0.994 0.945 2.5138 1.4602 2.5592 3563TIP3 H227734 1.213 1.111 0.916 0.9599 0.2766 2.4703 3564TIP3 OH227735 1.228 6.307 6.522 -0.0516 -0.2840 0.0553 3564TIP3 H127736 1.315 6.311 6.562 -0.1480 0.4828 0.2128 3564TIP3 H227737 1.214 6.215 6.504 1.2954 -0.3053 -1.0661 3565TIP3 OH227738 1.480 5.998 5.403 1.0332 0.1609 -0.0337 3565TIP3 H127739 1.490 5.981 5.310 3.5076 -1.8094 0.4785 3565TIP3 H227740 1.526 6.080 5.418 -1.0502 1.5378 -0.7664 3566TIP3 OH227741 5.884 5.057 6.657 -0.1262 -0.5768 0.0661 3566TIP3 H127742 5.850 4.985 6.710 0.9864 -1.3972 -0.2921 3566TIP3 H227743 5.931 5.014 6.586 0.1955 0.5095 -0.3965 3567TIP3 OH227744 3.715 3.408 0.744 -0.9627 -0.4697 -0.5961 3567TIP3 H127745 3.692 3.491 0.786 0.4802 -0.6744 0.6707 3567TIP3 H227746 3.705 3.342 0.813 2.3864 -0.6950 -0.1607 3568TIP3 OH227747 4.751 4.565 5.543 -0.1102 0.1149 0.0727 3568TIP3 H127748 4.829 4.620 5.545 0.3798 -0.2890 -2.7530 3568TIP3 H227749 4.687 4.610 5.598 1.4434 1.5579 0.7624 3569TIP3 OH227750 0.718 4.478 0.904 0.0934 0.3900 -0.4126 3569TIP3 H127751 0.695 4.483 0.997 -1.0327 1.7315 -0.7291 3569TIP3 H227752 0.758 4.392 0.894 0.6115 0.3776 1.3922 3570TIP3 OH227753 2.702 0.682 5.653 0.3373 0.3037 -0.3975 3570TIP3 H127754 2.760 0.607 5.662 -1.3506 -1.0141 0.0970 3570TIP3 H227755 2.760 0.758 5.644 2.0861 -0.9330 0.1333 3571TIP3 OH227756 5.183 0.081 7.037 0.0804 -0.0660 -0.0121 3571TIP3 H127757 5.242 0.021 7.082 0.0189 -0.3756 -0.3397 3571TIP3 H227758 5.194 0.164 7.083 1.5375 0.1535 -0.6936 3572TIP3 OH227759 1.243 6.298 1.232 -0.1115 0.9266 -0.0328 3572TIP3 H127760 1.328 6.330 1.262 0.2462 0.9185 -1.0109 3572TIP3 H227761 1.264 6.233 1.165 -0.8525 -0.5554 1.1021 3573TIP3 OH227762 0.105 2.994 0.257 0.4270 -0.2308 0.3527 3573TIP3 H127763 0.117 3.045 0.337 1.2063 -0.9479 0.7032 3573TIP3 H227764 0.021 3.024 0.222 -0.1936 -0.2979 1.7384 3574TIP3 OH227765 1.103 4.357 7.385 -0.2911 0.0207 0.2584 3574TIP3 H127766 1.088 4.262 7.383 -1.2128 0.1647 -2.1894 3574TIP3 H227767 1.024 4.392 7.425 -0.9236 -0.1178 -0.8379 3575TIP3 OH227768 1.657 4.957 6.093 0.3412 0.2666 -0.2302 3575TIP3 H127769 1.661 4.900 6.170 0.7873 0.2888 -0.2316 3575TIP3 H227770 1.564 4.976 6.082 0.2461 0.0313 0.1336 3576TIP3 OH227771 1.235 1.777 6.940 -0.5262 -0.0236 -0.0093 3576TIP3 H127772 1.146 1.742 6.944 -0.3283 -0.6863 -1.0348 3576TIP3 H227773 1.290 1.706 6.974 -0.4443 0.6960 1.4351 3577TIP3 OH227774 0.791 3.064 5.586 -0.2391 0.2413 -0.6584 3577TIP3 H127775 0.868 3.100 5.630 -1.0570 0.0555 0.9930 3577TIP3 H227776 0.801 2.969 5.596 -0.0106 0.1455 -1.6597 3578TIP3 OH227777 3.149 0.148 6.949 0.2078 0.9632 0.0530 3578TIP3 H127778 3.186 0.192 7.026 -1.0962 0.3478 1.0620 3578TIP3 H227779 3.109 0.219 6.899 3.0121 1.7278 -1.3085 3579TIP3 OH227780 2.776 1.132 0.533 0.0869 -0.2470 0.0643 3579TIP3 H127781 2.704 1.073 0.511 -0.1356 0.0493 0.0005 3579TIP3 H227782 2.742 1.220 0.516 0.3627 -0.0894 0.3169 3580TIP3 OH227783 3.500 3.251 7.004 -0.3749 0.5406 0.4202 3580TIP3 H127784 3.592 3.265 6.980 -0.0952 -0.4893 0.8182 3580TIP3 H227785 3.454 3.245 6.920 0.3496 -1.5000 0.1072 3581TIP3 OH227786 4.073 2.016 7.199 -0.0677 -0.2063 0.1102 3581TIP3 H127787 4.154 2.053 7.235 0.8235 -0.6674 -1.3296 3581TIP3 H227788 4.034 2.087 7.149 1.0089 -0.7952 -1.6381 3582TIP3 OH227789 4.031 4.278 1.984 0.4241 -0.6491 0.1756 3582TIP3 H127790 4.116 4.252 1.948 0.3607 -0.0982 -0.3717 3582TIP3 H227791 3.979 4.197 1.982 1.5279 -1.4896 2.3331 3583TIP3 OH227792 4.761 3.047 1.555 0.1712 -0.2599 0.7264 3583TIP3 H127793 4.778 2.954 1.539 -1.8863 -0.9884 2.2838 3583TIP3 H227794 4.671 3.060 1.525 0.5592 1.3297 0.2004 3584TIP3 OH227795 6.235 0.838 1.822 -0.2138 0.2212 -0.3824 3584TIP3 H127796 6.306 0.862 1.881 -0.7670 0.2855 0.2641 3584TIP3 H227797 6.197 0.759 1.860 -0.8470 0.5028 -0.4116 3585TIP3 OH227798 4.793 2.532 0.960 -0.0448 0.0519 -0.5026 3585TIP3 H127799 4.806 2.437 0.958 -0.6419 -0.0519 0.0919 3585TIP3 H227800 4.698 2.543 0.951 -0.1137 0.5274 0.6506 3586TIP3 OH227801 5.781 5.990 6.466 -0.3313 -0.2484 -0.4972 3586TIP3 H127802 5.818 6.022 6.384 0.8566 0.8321 0.4162 3586TIP3 H227803 5.686 5.991 6.452 -0.1856 0.8172 -1.5480 3587TIP3 OH227804 5.392 4.063 0.182 0.0496 0.3238 0.4588 3587TIP3 H127805 5.344 3.980 0.182 1.3629 -0.4807 0.3465 3587TIP3 H227806 5.463 4.049 0.119 -0.2032 1.8595 -0.2191 3588TIP3 OH227807 4.930 0.902 0.172 0.2657 0.8127 0.7197 3588TIP3 H127808 4.976 0.888 0.255 2.3762 -0.4653 -0.5774 3588TIP3 H227809 4.988 0.959 0.121 1.6133 -2.3702 -1.7045 3589TIP3 OH227810 3.315 1.275 0.236 0.2361 0.0474 -0.1711 3589TIP3 H127811 3.220 1.282 0.236 -0.0725 -2.9087 0.7689 3589TIP3 H227812 3.335 1.210 0.168 1.3747 -0.8153 0.9330 3590TIP3 OH227813 2.015 3.008 1.316 0.2169 0.0811 -0.5940 3590TIP3 H127814 1.934 3.050 1.289 -0.9186 -0.5915 1.5270 3590TIP3 H227815 2.027 2.936 1.254 0.4111 1.4851 -2.2448 3591TIP3 OH227816 2.029 1.801 1.631 0.2193 -0.0081 0.6916 3591TIP3 H127817 2.068 1.870 1.578 1.4180 -0.6977 0.6494 3591TIP3 H227818 2.081 1.799 1.711 -0.3730 -0.2610 1.0774 3592TIP3 OH227819 3.436 4.261 7.498 0.0220 -0.1483 -0.3620 3592TIP3 H127820 3.442 4.180 0.023 1.3750 -0.5634 -1.1418 3592TIP3 H227821 3.493 4.323 0.019 0.3192 -0.1616 -0.7050 3593TIP3 OH227822 0.766 6.103 7.333 -0.6483 -0.9776 0.2823 3593TIP3 H127823 0.735 6.046 7.262 -1.8719 -1.8350 1.4595 3593TIP3 H227824 0.772 6.046 7.409 0.8594 -0.1163 0.8403 3594TIP3 OH227825 0.521 3.863 1.477 0.1766 0.4651 -0.6638 3594TIP3 H127826 0.543 3.841 1.567 -0.0583 -0.8532 -0.9041 3594TIP3 H227827 0.438 3.818 1.460 0.1555 0.7870 -1.4957 3595TIP3 OH227828 4.649 6.402 1.849 0.0025 -0.8673 -0.0600 3595TIP3 H127829 4.601 6.353 1.915 -1.3775 -0.0979 -0.4550 3595TIP3 H227830 4.738 6.408 1.884 -0.3463 -1.7045 1.0350 3596TIP3 OH227831 0.215 2.023 0.330 0.1709 -0.3009 0.4941 3596TIP3 H127832 0.158 2.008 0.405 0.0559 -1.9516 0.1116 3596TIP3 H227833 0.155 2.039 0.257 0.2254 -0.9764 0.3014 3597TIP3 OH227834 2.153 3.471 6.445 -0.2705 -0.1817 -0.3727 3597TIP3 H127835 2.085 3.411 6.417 -1.5051 0.2953 1.4103 3597TIP3 H227836 2.227 3.453 6.388 -2.1815 -0.0327 -3.0736 3598TIP3 OH227837 1.324 5.017 6.919 0.6116 -0.0312 -0.0988 3598TIP3 H127838 1.337 5.022 6.824 -1.5856 1.6328 -0.3711 3598TIP3 H227839 1.304 5.106 6.946 -1.2759 -0.8719 1.5220 3599TIP3 OH227840 4.314 0.117 6.384 0.0722 0.0558 -0.3704 3599TIP3 H127841 4.349 0.071 6.460 -1.0851 0.4045 0.4064 3599TIP3 H227842 4.246 0.175 6.420 1.0548 1.9452 -1.3635 3600TIP3 OH227843 2.056 1.783 7.111 -0.5623 0.1828 0.0026 3600TIP3 H127844 2.028 1.699 7.074 -0.5899 -0.0738 0.5965 3600TIP3 H227845 1.974 1.832 7.124 -0.9319 -1.0331 2.8828 3601TIP3 OH227846 6.305 3.573 0.108 -0.3689 -0.0259 -0.4330 3601TIP3 H127847 6.212 3.555 0.091 -0.3774 0.8458 -1.3931 3601TIP3 H227848 6.352 3.513 0.050 -0.3539 0.4654 -0.9336 3602TIP3 OH227849 1.425 2.510 1.518 -0.1073 0.1512 0.1020 3602TIP3 H127850 1.421 2.435 1.577 -0.7132 -0.1001 -0.2412 3602TIP3 H227851 1.417 2.586 1.575 -3.7297 -0.1039 0.2047 3603TIP3 OH227852 6.412 0.650 6.209 -0.3703 -0.2785 -0.3410 3603TIP3 H127853 6.452 0.567 6.183 0.1936 -0.1076 -0.0395 3603TIP3 H227854 6.477 0.691 6.266 -0.0492 1.0061 -1.5641 3604TIP3 OH227855 4.550 4.470 0.835 -0.9562 -0.6352 1.1307 3604TIP3 H127856 4.505 4.495 0.755 -1.0185 -0.2812 1.2742 3604TIP3 H227857 4.480 4.439 0.892 -0.5946 -4.1314 -0.1124 3605TIP3 OH227858 1.752 1.556 1.170 0.1045 -0.1399 0.0360 3605TIP3 H127859 1.729 1.500 1.096 -0.8339 -1.0517 0.9998 3605TIP3 H227860 1.677 1.614 1.181 0.4963 0.4078 -0.0805 3606TIP3 OH227861 3.149 6.039 7.287 0.0680 -0.0287 1.1868 3606TIP3 H127862 3.109 5.967 7.238 1.4708 0.9077 -1.5104 3606TIP3 H227863 3.112 6.118 7.247 2.4772 0.7942 0.4411 3607TIP3 OH227864 2.880 5.810 0.615 -0.1368 0.1744 0.7750 3607TIP3 H127865 2.963 5.855 0.597 -0.4298 1.0289 1.4710 3607TIP3 H227866 2.864 5.826 0.708 -1.3514 0.5099 0.5249 3608TIP3 OH227867 5.038 6.286 1.574 -0.5053 -0.0012 0.7119 3608TIP3 H127868 5.061 6.361 1.520 0.9870 -0.6715 0.3561 3608TIP3 H227869 5.059 6.313 1.663 1.3373 -0.3951 0.4570 3609TIP3 OH227870 1.204 2.531 0.092 -0.6975 0.0541 0.2029 3609TIP3 H127871 1.257 2.547 0.169 -1.1113 2.0741 0.1350 3609TIP3 H227872 1.263 2.546 0.018 -0.3975 -1.5087 0.1015 3610TIP3 OH227873 2.235 1.567 6.872 -0.3431 -0.7140 0.7884 3610TIP3 H127874 2.329 1.586 6.869 -0.3912 -0.5524 -1.4804 3610TIP3 H227875 2.201 1.605 6.791 -2.1248 -2.0704 0.8593 3611TIP3 OH227876 0.992 2.896 6.317 0.3018 -0.4413 0.8437 3611TIP3 H127877 1.058 2.861 6.257 -1.2571 -4.1697 1.0007 3611TIP3 H227878 0.929 2.940 6.260 -0.6026 -3.0102 -0.3169 3612TIP3 OH227879 1.861 4.750 0.638 0.1419 0.3793 -0.4718 3612TIP3 H127880 1.839 4.785 0.551 0.4473 2.1857 0.1362 3612TIP3 H227881 1.884 4.827 0.689 0.9446 -0.7661 0.9440 3613TIP3 OH227882 2.630 6.317 6.219 -0.1282 0.2048 -1.1535 3613TIP3 H127883 2.587 6.362 6.291 -1.4542 -1.1618 -1.0294 3613TIP3 H227884 2.560 6.267 6.177 1.2591 -1.9408 -1.1069 3614TIP3 OH227885 2.868 4.862 5.917 0.3114 0.0404 -0.5018 3614TIP3 H127886 2.923 4.884 5.842 0.3226 -2.4755 -1.3436 3614TIP3 H227887 2.780 4.854 5.881 -0.0615 0.8679 0.1981 3615TIP3 OH227888 3.078 1.891 0.578 0.1084 -0.3470 0.8460 3615TIP3 H127889 3.086 1.798 0.557 -0.9039 -0.2949 0.1498 3615TIP3 H227890 3.166 1.927 0.566 0.8125 -1.4463 2.4063 3616TIP3 OH227891 4.347 1.380 1.354 -0.0938 -0.4350 0.0245 3616TIP3 H127892 4.415 1.396 1.289 1.4572 1.2021 1.9024 3616TIP3 H227893 4.328 1.287 1.347 0.8448 -0.5177 -1.9554 3617TIP3 OH227894 3.991 2.674 1.628 0.0316 0.5419 -0.2174 3617TIP3 H127895 3.993 2.587 1.588 -1.3354 -0.0499 0.9283 3617TIP3 H227896 4.083 2.697 1.640 0.4207 -1.2392 0.4880 3618TIP3 OH227897 3.475 1.690 5.787 -0.5720 -0.2588 0.2916 3618TIP3 H127898 3.519 1.688 5.702 -1.5691 -0.8900 -0.2287 3618TIP3 H227899 3.391 1.649 5.771 -0.9582 0.0297 1.4945 3619TIP3 OH227900 0.153 3.357 1.623 -0.0151 -0.2901 -0.6041 3619TIP3 H127901 0.082 3.406 1.581 0.5975 -0.4104 -1.8355 3619TIP3 H227902 0.138 3.369 1.717 0.8828 3.4740 -0.7781 3620TIP3 OH227903 2.140 5.934 1.290 0.0946 -0.5119 0.0230 3620TIP3 H127904 2.177 5.993 1.224 -2.5709 1.3155 -0.0043 3620TIP3 H227905 2.160 5.976 1.374 -3.8047 2.0182 -0.0517 3621TIP3 OH227906 4.022 5.201 7.331 0.0464 -0.6864 -0.2250 3621TIP3 H127907 3.928 5.218 7.341 -0.1583 -1.1944 -1.1681 3621TIP3 H227908 4.026 5.113 7.293 0.8315 0.0605 -1.9279 3622TIP3 OH227909 5.647 2.243 1.419 -0.2406 -0.7487 -0.4570 3622TIP3 H127910 5.737 2.254 1.389 0.1960 0.3334 1.1540 3622TIP3 H227911 5.646 2.158 1.463 0.6501 0.2749 1.6475 3623TIP3 OH227912 4.361 4.407 1.235 -0.1203 -0.5789 0.3613 3623TIP3 H127913 4.273 4.414 1.271 -0.4957 -0.4701 -0.5495 3623TIP3 H227914 4.372 4.313 1.216 -0.7422 -0.3707 -1.1854 3624TIP3 OH227915 6.093 1.276 0.404 -0.3613 0.9192 -0.3996 3624TIP3 H127916 6.143 1.194 0.404 0.7005 1.5485 0.1292 3624TIP3 H227917 6.023 1.262 0.467 -1.3688 -0.2517 -1.7140 3625TIP3 OH227918 5.521 2.881 0.081 0.0226 -0.0282 0.8932 3625TIP3 H127919 5.448 2.930 0.119 -0.0490 0.1122 0.5736 3625TIP3 H227920 5.505 2.790 0.107 -0.6318 -0.1026 0.2460 3626TIP3 OH227921 1.566 0.469 7.420 0.6628 -0.6429 -0.0932 3626TIP3 H127922 1.534 0.535 7.481 -1.5022 -1.1774 -0.5721 3626TIP3 H227923 1.588 0.394 7.476 -0.3431 -0.7739 0.1515 3627TIP3 OH227924 2.106 3.281 6.814 -0.1555 0.3192 0.3105 3627TIP3 H127925 2.092 3.240 6.899 1.2811 0.6666 0.7442 3627TIP3 H227926 2.067 3.221 6.751 -0.2224 -0.5028 1.1215 3628TIP3 OH227927 5.168 3.219 1.300 -0.2221 0.1422 0.2178 3628TIP3 H127928 5.191 3.228 1.393 -0.8784 0.5882 0.3411 3628TIP3 H227929 5.077 3.192 1.300 -0.1273 -0.1905 -0.2963 3629TIP3 OH227930 3.031 2.335 1.422 0.3624 0.1071 0.3043 3629TIP3 H127931 3.081 2.265 1.464 1.2082 -0.5163 -1.6449 3629TIP3 H227932 2.942 2.324 1.456 0.4478 -2.0119 -0.0283 3630TIP3 OH227933 0.031 6.202 0.251 -0.1539 0.0756 -0.1012 3630TIP3 H127934 6.474 6.277 0.290 0.2586 0.2825 -0.0007 3630TIP3 H227935 0.123 6.229 0.251 0.0371 -0.5596 0.2259 3631TIP3 OH227936 0.392 3.511 2.352 0.0911 0.3433 -0.7280 3631TIP3 H127937 0.432 3.588 2.393 0.7245 -0.1104 -0.4864 3631TIP3 H227938 0.464 3.450 2.340 -0.3552 -0.0989 -1.1983 3632TIP3 OH227939 0.523 5.596 7.006 0.0262 0.6804 -0.1378 3632TIP3 H127940 0.522 5.692 7.004 -0.5444 0.6798 -0.1235 3632TIP3 H227941 0.463 5.571 6.936 -0.9476 0.3503 0.7949 3633TIP3 OH227942 5.416 1.875 1.267 0.0973 0.5791 0.4559 3633TIP3 H127943 5.470 1.803 1.300 0.8326 0.1677 -1.5400 3633TIP3 H227944 5.433 1.947 1.329 1.5095 -0.1068 0.9132 3634TIP3 OH227945 5.334 3.091 6.687 0.3874 0.1025 -0.1954 3634TIP3 H127946 5.338 3.125 6.776 0.1875 1.5753 -0.7268 3634TIP3 H227947 5.359 2.999 6.695 -0.7084 -0.0760 1.5274 3635TIP3 OH227948 3.944 4.260 0.977 0.4263 -0.1392 0.1894 3635TIP3 H127949 3.856 4.230 1.000 0.7203 -0.9020 0.3496 3635TIP3 H227950 3.951 4.245 0.883 -0.4596 2.1665 -0.3211 3636TIP3 OH227951 1.824 4.587 7.193 0.4240 -0.0688 -0.3794 3636TIP3 H127952 1.912 4.583 7.232 -0.4025 -1.5878 1.5556 3636TIP3 H227953 1.805 4.680 7.187 1.6349 0.2752 0.4982 3637TIP3 OH227954 4.885 1.674 0.043 -0.4237 -0.3075 0.4867 3637TIP3 H127955 4.834 1.620 0.104 0.5080 -2.5868 -0.6077 3637TIP3 H227956 4.836 1.669 7.486 0.3311 -0.5826 0.0431 3638TIP3 OH227957 0.448 0.211 1.859 1.1188 0.0474 -0.1608 3638TIP3 H127958 0.513 0.255 1.913 0.4284 -0.1343 0.8568 3638TIP3 H227959 0.469 0.118 1.866 0.0226 -0.1234 1.2085 3639TIP3 OH227960 0.818 1.806 1.910 -0.2450 -0.2995 -0.4404 3639TIP3 H127961 0.810 1.813 2.005 -1.2486 -1.3690 -0.4353 3639TIP3 H227962 0.902 1.761 1.897 -1.4191 -2.7982 0.0789 3640TIP3 OH227963 3.217 3.416 7.485 0.4421 0.2177 0.5858 3640TIP3 H127964 3.216 3.321 7.500 0.5542 0.1858 0.3978 3640TIP3 H227965 3.309 3.436 7.469 0.2252 0.1190 -0.8646 3641TIP3 OH227966 5.844 1.731 0.027 -0.3763 -0.6264 -0.5334 3641TIP3 H127967 5.751 1.715 0.010 -0.8540 1.2337 0.1241 3641TIP3 H227968 5.862 1.679 0.106 -2.0721 2.2688 1.9849 3642TIP3 OH227969 4.638 5.903 7.390 -0.2961 -0.0141 -0.3361 3642TIP3 H127970 4.728 5.882 7.414 -0.2200 -0.9989 -1.3882 3642TIP3 H227971 4.607 5.960 7.460 1.5934 1.5149 -0.6406 3643TIP3 OH227972 1.744 5.437 0.726 0.0204 0.1799 0.0820 3643TIP3 H127973 1.798 5.441 0.646 -1.6344 -0.7857 -1.1405 3643TIP3 H227974 1.673 5.499 0.710 0.7271 1.4931 1.7168 3644TIP3 OH227975 5.418 4.465 0.072 -0.0701 -0.0105 -0.1025 3644TIP3 H127976 5.471 4.492 7.522 -1.1823 -0.1771 -0.9784 3644TIP3 H227977 5.428 4.536 0.136 0.0367 0.6657 -0.8515 3645TIP3 OH227978 2.632 5.304 0.250 -0.1382 -0.6516 -0.8024 3645TIP3 H127979 2.649 5.250 0.327 -0.0294 -0.7395 -0.8877 3645TIP3 H227980 2.542 5.283 0.226 -0.0857 -0.8224 -0.8547 3646TIP3 OH227981 2.752 1.624 0.184 0.3462 0.0922 0.5645 3646TIP3 H127982 2.749 1.605 0.277 0.8172 1.0857 0.8049 3646TIP3 H227983 2.754 1.720 0.179 -0.7475 0.0931 -0.5024 3647TIP3 OH227984 2.036 4.394 7.075 -0.0553 0.3525 0.7432 3647TIP3 H127985 1.988 4.326 7.028 1.2960 -0.4058 0.4078 3647TIP3 H227986 1.968 4.451 7.110 -1.3780 -2.3200 2.8959 3648TIP3 OH227987 5.091 5.823 0.386 0.0560 -0.0221 -0.2843 3648TIP3 H127988 5.047 5.905 0.360 -2.5570 -0.7238 1.4792 3648TIP3 H227989 5.157 5.851 0.448 -0.8585 0.7902 0.3652 3649TIP3 OH227990 1.383 5.941 5.789 0.4711 0.0734 0.0876 3649TIP3 H127991 1.401 5.870 5.728 0.2766 0.5431 -0.5367 3649TIP3 H227992 1.370 6.018 5.732 -1.0304 0.2578 0.6168 3650TIP3 OH227993 5.319 3.540 0.318 0.1837 -0.0716 0.0575 3650TIP3 H127994 5.402 3.521 0.363 0.3549 -1.6152 -0.8315 3650TIP3 H227995 5.253 3.501 0.375 0.1516 0.3428 0.3050 3651TIP3 OH227996 3.833 3.525 6.398 0.4903 -0.1780 -0.3700 3651TIP3 H127997 3.845 3.434 6.423 -1.0348 -0.5136 -0.7684 3651TIP3 H227998 3.904 3.543 6.336 0.2490 -1.3777 -1.0139 3652TIP3 OH227999 4.525 5.186 5.998 0.1740 -0.0678 -0.5939 3652TIP3 H128000 4.561 5.231 5.922 1.1232 1.4273 0.6824 3652TIP3 H228001 4.595 5.127 6.026 0.4198 0.4784 -0.0239 3653TIP3 OH228002 1.351 0.145 0.239 0.0683 0.0886 0.4836 3653TIP3 H128003 1.393 0.080 0.294 0.5334 0.2671 0.3478 3653TIP3 H228004 1.403 0.225 0.252 0.5518 -0.0170 -0.6561 3654TIP3 OH228005 2.855 4.000 6.635 0.3190 0.5011 0.2780 3654TIP3 H128006 2.850 3.931 6.702 -0.9310 1.2791 1.0250 3654TIP3 H228007 2.948 4.022 6.631 0.4400 0.3397 1.6697 3655TIP3 OH228008 1.801 3.412 0.326 -0.5514 0.6029 -0.3578 3655TIP3 H128009 1.847 3.390 0.244 -1.8801 0.1792 -1.0195 3655TIP3 H228010 1.773 3.327 0.360 -0.1839 0.7995 0.4434 3656TIP3 OH228011 0.412 0.836 0.822 0.1057 0.7910 0.3239 3656TIP3 H128012 0.499 0.862 0.851 0.6274 -1.6479 1.1667 3656TIP3 H228013 0.359 0.837 0.902 0.2086 -0.8277 0.4436 3657TIP3 OH228014 1.963 1.423 7.230 0.1943 -0.3711 0.1963 3657TIP3 H128015 1.915 1.391 7.154 -1.4586 -1.7853 1.7704 3657TIP3 H228016 2.052 1.437 7.197 0.2629 -3.5860 -1.4072 3658TIP3 OH228017 4.399 5.666 0.244 -0.2037 0.1110 -0.2393 3658TIP3 H128018 4.472 5.646 0.301 -0.7367 -0.1911 0.3504 3658TIP3 H228019 4.403 5.599 0.175 -0.4715 -0.4908 0.3154 3659TIP3 OH228020 5.208 3.303 1.684 -0.5560 0.1695 -0.1902 3659TIP3 H128021 5.233 3.278 1.774 -0.3783 -0.6578 -0.4617 3659TIP3 H228022 5.114 3.286 1.680 -0.6389 0.5892 -0.0388 3660TIP3 OH228023 1.989 5.734 0.395 0.1405 0.0326 -0.8031 3660TIP3 H128024 2.009 5.738 0.301 -1.5588 -0.6678 -1.2194 3660TIP3 H228025 1.897 5.758 0.401 0.2709 0.2504 0.7326 3661TIP3 OH228026 6.166 2.502 0.188 -0.4291 -0.7300 -0.0930 3661TIP3 H128027 6.205 2.575 0.140 -1.0712 -1.5495 -1.9615 3661TIP3 H228028 6.101 2.543 0.246 -2.0988 0.1589 -2.4089 3662TIP3 OH228029 2.252 3.032 0.100 0.1753 0.3465 -0.3501 3662TIP3 H128030 2.182 3.082 0.143 -0.5664 -1.3576 0.5032 3662TIP3 H228031 2.332 3.064 0.141 -0.3325 0.4046 0.6246 3663TIP3 OH228032 3.185 2.712 6.284 0.1946 0.1407 -0.8594 3663TIP3 H128033 3.116 2.776 6.297 -1.4392 -1.7750 0.3625 3663TIP3 H228034 3.214 2.689 6.372 -0.0239 -1.5892 -1.2099 3664TIP3 OH228035 0.499 2.479 0.739 0.0519 0.6358 -0.0339 3664TIP3 H128036 0.592 2.472 0.715 -0.1320 -0.2924 -0.5230 3664TIP3 H228037 0.473 2.566 0.708 0.7318 0.8714 0.0297 3665TIP3 OH228038 4.434 3.269 0.265 0.0547 0.1025 0.1966 3665TIP3 H128039 4.504 3.306 0.318 -0.8366 0.2492 1.3233 3665TIP3 H228040 4.400 3.344 0.215 -1.2822 0.7325 1.9448 3666TIP3 OH228041 5.893 4.048 6.006 0.5995 0.4602 0.0049 3666TIP3 H128042 5.819 4.057 5.946 0.1679 -0.5211 0.3609 3666TIP3 H228043 5.968 4.027 5.950 0.2195 -0.3583 -0.2131 3667TIP3 OH228044 6.220 4.751 1.043 -0.3912 -0.2550 0.1267 3667TIP3 H128045 6.194 4.662 1.066 1.9572 -1.3032 -1.0133 3667TIP3 H228046 6.192 4.761 0.952 1.7552 -0.8740 -0.6402 3668TIP3 OH228047 3.936 4.889 0.956 0.0414 -0.3012 -0.8786 3668TIP3 H128048 4.006 4.934 1.003 -0.7898 -0.2648 0.3590 3668TIP3 H228049 3.965 4.890 0.865 1.1700 0.6034 -0.5411 3669TIP3 OH228050 5.027 0.305 5.983 -0.4711 -0.4030 0.5065 3669TIP3 H128051 5.053 0.374 5.923 -0.4009 -0.7623 0.1187 3669TIP3 H228052 4.931 0.307 5.982 -0.4787 -0.8095 -0.0957 3670TIP3 OH228053 2.601 1.817 1.147 -0.4320 -1.0397 -0.1941 3670TIP3 H128054 2.577 1.817 1.055 1.0209 -0.4407 -0.6079 3670TIP3 H228055 2.691 1.850 1.148 -1.0621 0.8894 1.5853 3671TIP3 OH228056 5.007 0.968 6.293 0.0049 0.6456 -0.1581 3671TIP3 H128057 4.957 1.050 6.292 1.3131 1.5157 1.3072 3671TIP3 H228058 5.086 0.988 6.244 0.5193 0.4183 0.5573 3672TIP3 OH228059 3.680 0.351 0.751 -0.0744 0.3300 0.5488 3672TIP3 H128060 3.707 0.314 0.667 -0.9249 1.1924 -0.1203 3672TIP3 H228061 3.745 0.419 0.770 -0.7132 1.1763 -0.1835 3673TIP3 OH228062 2.837 4.680 0.321 -0.2419 -0.1780 -0.3442 3673TIP3 H128063 2.897 4.712 0.389 -0.6214 -1.1017 0.4502 3673TIP3 H228064 2.796 4.603 0.360 -0.0265 -1.1006 -1.8521 3674TIP3 OH228065 3.980 4.930 0.696 0.4092 -0.4244 0.2969 3674TIP3 H128066 3.959 4.871 0.623 0.8614 -1.3813 0.9198 3674TIP3 H228067 4.076 4.934 0.697 0.4302 -0.9135 1.2134 3675TIP3 OH228068 4.982 5.969 6.543 0.5036 -0.4829 -0.1217 3675TIP3 H128069 5.070 5.987 6.510 0.6993 -0.9811 0.1058 3675TIP3 H228070 4.990 5.974 6.638 0.7287 -2.3019 0.0037 3676TIP3 OH228071 0.186 0.935 5.542 -0.2256 0.4516 0.2329 3676TIP3 H128072 0.149 0.889 5.467 -0.2285 -0.0917 0.5602 3676TIP3 H228073 0.147 0.892 5.618 1.7379 -0.7447 0.6309 3677TIP3 OH228074 0.938 6.286 1.137 -0.0715 -0.3849 -0.0375 3677TIP3 H128075 0.899 6.345 1.073 -1.1263 -1.5101 -0.4837 3677TIP3 H228076 0.977 6.343 1.203 -0.2739 0.7893 -0.9102 3678TIP3 OH228077 2.205 6.253 6.699 0.1993 -0.0558 0.2790 3678TIP3 H128078 2.240 6.169 6.670 0.1461 -0.1609 0.5209 3678TIP3 H228079 2.191 6.243 6.793 0.7662 0.4280 0.4178 3679TIP3 OH228080 2.665 4.062 0.220 -0.2551 -0.3161 -0.7397 3679TIP3 H128081 2.632 4.097 0.136 0.5250 -1.2547 -1.4602 3679TIP3 H228082 2.758 4.046 0.204 -0.0280 -0.2391 0.4140 3680TIP3 OH228083 3.246 1.718 6.302 -0.0399 -0.3810 -0.6689 3680TIP3 H128084 3.333 1.740 6.334 -0.6791 0.7218 0.4384 3680TIP3 H228085 3.236 1.625 6.319 0.6233 -0.3459 -0.0589 3681TIP3 OH228086 1.414 1.206 5.802 0.6775 -0.3435 0.5946 3681TIP3 H128087 1.463 1.255 5.735 -1.5303 1.5832 0.2728 3681TIP3 H228088 1.379 1.130 5.755 0.9881 -0.1966 0.1166 3682TIP3 OH228089 2.971 2.162 7.126 0.0144 0.3461 -0.3270 3682TIP3 H128090 2.995 2.163 7.033 -0.9590 -1.1700 -0.6225 3682TIP3 H228091 2.881 2.195 7.129 0.3064 1.1479 0.1970 3683TIP3 OH228092 2.977 2.209 6.700 -0.4667 -0.5369 -0.6198 3683TIP3 H128093 2.914 2.192 6.630 -2.0862 2.0444 0.0572 3683TIP3 H228094 3.011 2.297 6.681 -0.4366 -0.0531 1.4191 3684TIP3 OH228095 6.151 1.069 0.582 -0.4117 -0.3755 0.0107 3684TIP3 H128096 6.199 0.986 0.583 -0.1822 -0.2401 0.9159 3684TIP3 H228097 6.110 1.075 0.669 -0.4696 0.4304 -0.0614 3685TIP3 OH228098 5.495 5.743 0.399 -0.1799 0.3824 0.0613 3685TIP3 H128099 5.581 5.782 0.382 -0.1755 -0.6178 -2.7942 3685TIP3 H228100 5.437 5.818 0.412 0.9571 1.0944 1.2807 3686TIP3 OH228101 0.219 0.456 1.230 -0.5681 -0.1610 0.5576 3686TIP3 H128102 0.284 0.475 1.297 0.3094 0.8526 -0.5453 3686TIP3 H228103 0.233 0.363 1.209 0.5466 0.0461 0.3203 3687TIP3 OH228104 5.716 3.474 7.030 -0.1527 0.1183 0.3386 3687TIP3 H128105 5.807 3.462 7.002 -0.1241 -0.0696 0.5132 3687TIP3 H228106 5.665 3.426 6.965 -0.2614 1.7165 -0.8234 3688TIP3 OH228107 1.803 1.353 7.004 0.2824 0.1534 0.3702 3688TIP3 H128108 1.886 1.363 6.958 0.2141 0.7339 0.3625 3688TIP3 H228109 1.771 1.267 6.978 0.8975 -0.0875 0.4065 3689TIP3 OH228110 6.149 3.112 5.770 0.1768 0.3531 -0.2559 3689TIP3 H128111 6.067 3.080 5.730 -0.6972 0.4148 1.4102 3689TIP3 H228112 6.183 3.036 5.817 0.6428 0.5670 -0.2460 3690TIP3 OH228113 4.264 0.574 2.079 -0.3936 -0.7923 0.2042 3690TIP3 H128114 4.237 0.494 2.033 1.9089 -0.0302 -2.8577 3690TIP3 H228115 4.351 0.554 2.113 -1.2272 -0.6376 2.5471 3691TIP3 OH228116 1.097 2.619 2.035 0.2314 -0.1051 0.0318 3691TIP3 H128117 1.015 2.583 2.001 0.3173 -0.2499 -0.0255 3691TIP3 H228118 1.071 2.697 2.083 0.2693 1.0444 -1.7364 3692TIP3 OH228119 4.008 4.666 6.235 0.2344 0.5368 0.4990 3692TIP3 H128120 3.977 4.637 6.149 0.2524 0.7427 0.4223 3692TIP3 H228121 4.026 4.759 6.223 0.6704 0.4650 0.6037 3693TIP3 OH228122 3.206 0.002 0.061 0.1061 -0.2594 -0.0306 3693TIP3 H128123 3.232 0.019 0.152 2.3152 -0.6225 -0.5254 3693TIP3 H228124 3.283 6.450 0.022 -1.2206 -1.2124 -1.7761 3694TIP3 OH228125 0.460 1.238 7.455 -0.4957 0.0395 -0.0369 3694TIP3 H128126 0.448 1.232 0.024 0.7209 -1.0293 0.0706 3694TIP3 H228127 0.497 1.325 7.441 0.3058 -0.1925 0.5893 3695TIP3 OH228128 0.218 4.006 1.257 0.4152 -0.3467 0.0865 3695TIP3 H128129 0.270 3.971 1.186 -0.2640 -1.7372 0.2466 3695TIP3 H228130 0.128 3.984 1.234 0.3290 -3.0027 2.4741 3696TIP3 OH228131 3.736 1.663 1.091 0.1354 0.0419 -0.7455 3696TIP3 H128132 3.768 1.749 1.064 -0.7116 0.3677 -0.7327 3696TIP3 H228133 3.804 1.602 1.061 0.6479 0.6915 -0.9269 3697TIP3 OH228134 5.849 3.271 1.002 -0.1394 0.2287 0.1108 3697TIP3 H128135 5.837 3.361 1.032 0.8777 0.8103 -1.1115 3697TIP3 H228136 5.901 3.280 0.922 2.7973 -1.5932 1.6534 3698TIP3 OH228137 3.407 4.105 5.494 -0.2613 0.6386 0.0796 3698TIP3 H128138 3.419 4.030 5.437 1.5867 -1.2315 2.6758 3698TIP3 H228139 3.488 4.155 5.486 -0.0455 0.4371 0.8816 3699TIP3 OH228140 2.249 5.783 6.665 0.3735 -0.3642 -0.2789 3699TIP3 H128141 2.178 5.817 6.611 -1.1059 -0.1832 1.6727 3699TIP3 H228142 2.206 5.730 6.732 2.1879 -1.2425 0.2806 3700TIP3 OH228143 4.259 3.818 1.802 0.1175 -0.0174 -0.2773 3700TIP3 H128144 4.237 3.897 1.752 -1.7977 0.3471 1.0213 3700TIP3 H228145 4.181 3.801 1.855 1.6793 -0.9133 1.8900 3701TIP3 OH228146 2.273 5.801 6.252 0.2903 -0.0258 -0.6007 3701TIP3 H128147 2.329 5.866 6.295 1.0559 -0.6193 -0.6664 3701TIP3 H228148 2.314 5.717 6.273 -0.6010 -0.4857 -0.6342 3702TIP3 OH228149 1.345 5.100 1.992 0.5925 -0.1420 0.2782 3702TIP3 H128150 1.405 5.132 1.924 -4.1182 1.3232 -3.7704 3702TIP3 H228151 1.336 5.006 1.974 0.3198 -0.0068 -0.3114 3703TIP3 OH228152 4.447 3.549 7.319 0.2727 0.0841 0.4947 3703TIP3 H128153 4.504 3.543 7.243 1.8565 -1.9288 1.7445 3703TIP3 H228154 4.359 3.556 7.282 0.8739 -1.9210 -1.5560 3704TIP3 OH228155 2.598 3.705 6.605 -0.4603 -0.6297 0.0773 3704TIP3 H128156 2.563 3.668 6.686 -0.7745 1.0695 0.7811 3704TIP3 H228157 2.574 3.643 6.537 -1.2658 -1.5055 1.1282 3705TIP3 OH228158 5.442 1.213 0.359 0.1172 -0.7172 0.3294 3705TIP3 H128159 5.391 1.285 0.321 0.8811 -0.9252 -1.1770 3705TIP3 H228160 5.384 1.137 0.352 -0.8840 -0.1908 2.3880 3706TIP3 OH228161 0.519 3.645 7.261 -0.3826 -0.1282 -0.3846 3706TIP3 H128162 0.549 3.690 7.183 1.0646 0.2973 0.3827 3706TIP3 H228163 0.532 3.552 7.242 -1.1902 -0.1048 -1.0909 3707TIP3 OH228164 1.743 6.307 6.815 -0.5124 -0.2805 -0.2960 3707TIP3 H128165 1.808 6.266 6.757 -0.6827 -0.2198 -0.5314 3707TIP3 H228166 1.739 6.398 6.785 -1.7729 -0.6245 -1.2394 3708TIP3 OH228167 4.472 0.576 7.081 0.3906 0.1062 -0.5300 3708TIP3 H128168 4.463 0.669 7.104 2.7754 -0.2867 2.7329 3708TIP3 H228169 4.564 0.556 7.099 -0.5218 -3.3662 1.0705 3709TIP3 OH228170 0.824 5.628 1.431 0.1482 -0.7289 -0.0505 3709TIP3 H128171 0.768 5.558 1.398 -2.0166 -0.1149 1.9783 3709TIP3 H228172 0.883 5.585 1.494 -2.0399 -0.7058 2.1784 3710TIP3 OH228173 5.532 3.914 2.166 0.0055 -0.0327 0.0532 3710TIP3 H128174 5.604 3.969 2.198 0.6397 -0.5986 -0.3566 3710TIP3 H228175 5.483 3.890 2.245 -1.2060 2.3279 0.0955 3711TIP3 OH228176 3.417 0.243 0.744 0.0250 0.2266 0.1823 3711TIP3 H128177 3.434 0.186 0.818 -0.1424 -1.3369 -0.9447 3711TIP3 H228178 3.490 0.305 0.744 -0.1488 0.4736 1.8107 3712TIP3 OH228179 1.245 3.163 6.674 -0.1965 -0.2479 0.3969 3712TIP3 H128180 1.185 3.124 6.611 -0.4368 0.3511 0.2501 3712TIP3 H228181 1.190 3.216 6.731 0.1495 0.0380 0.4699 3713TIP3 OH228182 3.172 0.978 7.016 0.2256 0.1297 -0.1138 3713TIP3 H128183 3.227 0.909 6.980 -1.1615 -0.5850 -0.9225 3713TIP3 H228184 3.123 1.011 6.941 -1.1874 0.0551 0.7518 3714TIP3 OH228185 1.619 1.451 7.284 -0.2805 0.0375 -0.3942 3714TIP3 H128186 1.557 1.379 7.271 0.6165 -0.5515 -1.5387 3714TIP3 H228187 1.693 1.430 7.228 0.8354 0.9008 0.6928 3715TIP3 OH228188 4.760 0.113 2.105 0.2372 0.3032 -0.3631 3715TIP3 H128189 4.700 0.171 2.057 -1.2679 -0.8050 0.1025 3715TIP3 H228190 4.815 0.074 2.037 -1.1453 -0.4311 -1.1087 3716TIP3 OH228191 5.370 0.423 0.070 -0.3882 -0.2578 -0.9080 3716TIP3 H128192 5.373 0.338 0.112 -2.0875 -1.6213 -3.2955 3716TIP3 H228193 5.295 0.467 0.110 -0.8889 -0.8194 -1.2121 3717TIP3 OH228194 3.876 4.557 2.051 -0.0132 -0.5681 0.2470 3717TIP3 H128195 3.960 4.602 2.041 0.9155 -2.4004 -0.6172 3717TIP3 H228196 3.883 4.513 2.136 0.2829 -1.4505 -0.2247 3718TIP3 OH228197 4.950 5.636 1.522 -0.3747 -0.5651 -0.1742 3718TIP3 H128198 4.995 5.719 1.503 -3.0362 1.4322 1.4221 3718TIP3 H228199 5.000 5.599 1.595 -0.2291 0.6599 0.3817 3719TIP3 OH228200 1.061 2.902 1.590 0.2593 -0.1529 0.5382 3719TIP3 H128201 1.004 2.979 1.590 0.1221 -0.2478 -0.3286 3719TIP3 H228202 1.045 2.860 1.675 -2.0777 -1.0166 -0.2769 3720TIP3 OH228203 5.329 3.359 6.981 -0.3881 -0.3339 0.2742 3720TIP3 H128204 5.379 3.439 6.993 0.6199 -1.2360 2.6332 3720TIP3 H228205 5.237 3.388 6.983 -0.0562 0.7268 1.6592 3721TIP3 OH228206 2.813 2.803 5.665 -0.0155 0.2379 -0.0720 3721TIP3 H128207 2.846 2.718 5.694 1.5223 0.3154 -1.5153 3721TIP3 H228208 2.793 2.792 5.573 -1.2438 1.0510 0.0674 3722TIP3 OH228209 5.940 0.734 7.108 -0.0334 0.3120 0.1000 3722TIP3 H128210 5.895 0.705 7.029 -1.3402 1.4599 0.3776 3722TIP3 H228211 5.989 0.811 7.082 0.0135 0.3405 0.2682 3723TIP3 OH228212 3.443 6.108 0.912 0.3298 0.4545 0.5201 3723TIP3 H128213 3.377 6.091 0.979 2.3979 -1.2966 2.2607 3723TIP3 H228214 3.462 6.022 0.875 0.9794 1.0503 -0.5917 3724TIP3 OH228215 1.512 1.736 0.954 0.5812 -0.0434 0.2295 3724TIP3 H128216 1.497 1.741 1.048 -0.5737 2.9176 0.0117 3724TIP3 H228217 1.598 1.777 0.941 -0.2564 1.7471 -0.0914 3725TIP3 OH228218 6.336 0.394 0.864 0.1811 0.9399 -0.0329 3725TIP3 H128219 6.346 0.299 0.857 1.3831 1.0882 -0.6237 3725TIP3 H228220 6.388 0.418 0.940 0.0378 1.1501 -0.0003 3726TIP3 OH228221 6.134 1.565 0.489 0.8269 0.0251 -0.2121 3726TIP3 H128222 6.046 1.579 0.524 0.8753 -0.3845 0.0839 3726TIP3 H228223 6.127 1.485 0.436 0.8151 0.4946 -0.9322 3727TIP3 OH228224 1.886 4.137 1.245 -0.1374 0.0419 -0.7363 3727TIP3 H128225 1.858 4.210 1.300 -1.0483 -1.3359 0.7051 3727TIP3 H228226 1.891 4.174 1.157 1.8580 2.4571 0.2554 3728TIP3 OH228227 1.228 5.432 0.344 0.3904 0.2901 -0.4060 3728TIP3 H128228 1.225 5.523 0.373 -0.0016 -0.1224 0.9549 3728TIP3 H228229 1.138 5.401 0.351 0.2128 0.2292 -2.4430 3729TIP3 OH228230 3.990 0.575 6.964 0.1702 0.6064 -0.4006 3729TIP3 H128231 4.057 0.608 7.023 -0.1302 1.2540 -0.4087 3729TIP3 H228232 4.027 0.585 6.877 0.5658 -0.2387 -0.3395 3730TIP3 OH228233 2.899 2.253 0.783 -0.1212 -0.5729 0.5090 3730TIP3 H128234 2.916 2.315 0.855 -0.0115 0.0547 -0.0508 3730TIP3 H228235 2.934 2.169 0.815 0.0890 -0.2581 1.1165 3731TIP3 OH228236 1.247 3.315 5.958 0.2273 -0.7695 0.2660 3731TIP3 H128237 1.205 3.256 6.021 -0.0573 0.2559 1.0677 3731TIP3 H228238 1.289 3.382 6.013 1.0929 -0.5798 -0.5964 3732TIP3 OH228239 5.539 2.117 6.362 -0.2293 -0.0334 -0.3754 3732TIP3 H128240 5.470 2.099 6.299 -0.1287 -0.1187 -0.4619 3732TIP3 H228241 5.564 2.208 6.346 -1.6690 0.6434 0.9504 3733TIP3 OH228242 2.686 4.914 6.594 0.2698 -0.2003 -0.0873 3733TIP3 H128243 2.643 4.831 6.576 1.9348 -1.0453 -0.4324 3733TIP3 H228244 2.780 4.895 6.584 0.8043 1.2993 1.5255 3734TIP3 OH228245 3.233 2.749 2.075 -0.7069 -0.1678 0.2047 3734TIP3 H128246 3.291 2.823 2.093 -0.2841 -0.6821 1.0367 3734TIP3 H228247 3.146 2.782 2.097 -0.8574 0.8385 -1.7267 3735TIP3 OH228248 3.011 1.095 6.799 -0.3244 0.3394 0.5386 3735TIP3 H128249 2.931 1.148 6.799 -0.1195 0.6789 -0.7479 3735TIP3 H228250 3.059 1.125 6.722 1.4855 0.7805 1.7792 3736TIP3 OH228251 5.061 2.230 7.035 -0.0665 -0.6269 -0.1253 3736TIP3 H128252 5.075 2.165 6.965 0.7607 -0.4487 -0.1323 3736TIP3 H228253 4.973 2.211 7.067 0.0848 -1.6376 -0.2539 3737TIP3 OH228254 2.757 6.156 6.584 -0.7533 -0.7275 -0.2075 3737TIP3 H128255 2.712 6.155 6.499 0.6713 1.3495 -1.0445 3737TIP3 H228256 2.732 6.239 6.624 2.9862 1.0303 -1.1492 3738TIP3 OH228257 5.128 3.569 6.790 0.6774 0.0868 -0.1440 3738TIP3 H128258 5.164 3.579 6.879 2.0806 -0.0298 -0.6846 3738TIP3 H228259 5.142 3.655 6.750 -1.0680 0.5374 0.1023 3739TIP3 OH228260 4.944 4.688 6.025 -0.0935 0.9049 -0.0475 3739TIP3 H128261 5.009 4.618 6.037 -1.7641 -0.4293 1.8953 3739TIP3 H228262 4.985 4.765 6.062 -0.1922 -0.3176 2.8510 3740TIP3 OH228263 4.291 2.658 0.827 0.0908 -0.0494 -0.9369 3740TIP3 H128264 4.300 2.623 0.739 0.1464 0.0616 -0.9755 3740TIP3 H228265 4.196 2.669 0.838 0.1091 0.3597 -1.1516 3741TIP3 OH228266 2.239 4.032 1.200 0.0075 -0.2320 -0.1255 3741TIP3 H128267 2.248 3.937 1.199 -1.2535 -0.4012 1.3049 3741TIP3 H228268 2.325 4.064 1.227 0.9612 -0.8213 -2.2402 3742TIP3 OH228269 5.720 5.213 6.473 0.5764 -0.4215 -0.0569 3742TIP3 H128270 5.750 5.187 6.560 -1.0032 -0.8619 0.3978 3742TIP3 H228271 5.790 5.268 6.439 1.4855 -0.7088 1.2587 3743TIP3 OH228272 3.137 0.844 1.383 0.1126 -0.1215 0.5172 3743TIP3 H128273 3.222 0.804 1.399 0.4897 0.9151 1.1933 3743TIP3 H228274 3.106 0.802 1.303 0.5983 -1.5540 1.0529 3744TIP3 OH228275 0.585 1.372 0.738 -0.1678 -0.1003 0.0815 3744TIP3 H128276 0.591 1.463 0.766 0.8684 -0.3284 0.6725 3744TIP3 H228277 0.673 1.351 0.707 0.6636 -1.9172 3.2760 3745TIP3 OH228278 1.181 2.893 1.966 -0.5275 -0.1004 -0.0197 3745TIP3 H128279 1.160 2.887 2.060 -1.4851 0.0542 -0.2145 3745TIP3 H228280 1.111 2.843 1.923 -1.5420 1.9161 -0.8203 3746TIP3 OH228281 3.542 2.269 6.981 -0.1853 -0.1161 -0.2516 3746TIP3 H128282 3.463 2.315 7.010 -0.7325 -1.6035 0.7793 3746TIP3 H228283 3.614 2.311 7.029 -0.2988 1.3761 -1.3421 3747TIP3 OH228284 5.430 4.875 6.213 -0.1724 -0.5846 0.0887 3747TIP3 H128285 5.365 4.945 6.227 -0.7447 -0.8751 -1.0067 3747TIP3 H228286 5.508 4.921 6.181 -0.4266 -0.4054 -0.2786 3748TIP3 OH228287 1.349 5.350 5.158 0.0510 0.6358 -0.7709 3748TIP3 H128288 1.331 5.301 5.238 -3.8768 2.5121 -0.3120 3748TIP3 H228289 1.434 5.392 5.174 0.8929 -1.5777 0.9931 3749TIP3 OH228290 1.627 4.910 0.131 -0.2099 -0.3460 0.0542 3749TIP3 H128291 1.677 4.856 0.069 -1.2283 -0.1911 -0.9368 3749TIP3 H228292 1.552 4.942 0.080 -1.3945 -0.6793 1.5186 3750TIP3 OH228293 4.485 3.855 1.239 -0.0816 -0.0075 0.0638 3750TIP3 H128294 4.474 3.925 1.303 -1.3010 -0.5027 0.4264 3750TIP3 H228295 4.580 3.847 1.228 0.1486 3.3599 -1.8817 3751TIP3 OH228296 4.298 5.677 0.926 -0.3257 -0.1421 -0.7831 3751TIP3 H128297 4.368 5.656 0.988 -1.2862 -1.1594 0.0184 3751TIP3 H228298 4.340 5.679 0.841 0.7189 -0.5160 -0.2917 3752TIP3 OH228299 1.843 2.435 6.595 -0.1376 -0.3303 -0.5206 3752TIP3 H128300 1.853 2.530 6.584 -0.0634 -0.5310 -2.5210 3752TIP3 H228301 1.759 2.415 6.554 -0.5533 -1.0514 0.6276 3753TIP3 OH228302 0.753 2.724 1.570 0.2224 0.4778 0.1531 3753TIP3 H128303 0.666 2.686 1.580 0.1554 0.1886 -1.3326 3753TIP3 H228304 0.758 2.791 1.638 -0.8275 -0.0803 0.7987 3754TIP3 OH228305 2.262 0.300 6.445 -0.1408 0.4480 0.7157 3754TIP3 H128306 2.177 0.326 6.409 -0.6301 -0.1614 1.3896 3754TIP3 H228307 2.243 0.223 6.498 0.3025 2.0282 3.3492 3755TIP3 OH228308 0.971 2.683 0.157 -0.0539 0.3291 0.5528 3755TIP3 H128309 1.035 2.627 0.113 -1.0083 -1.0925 0.9113 3755TIP3 H228310 1.024 2.751 0.200 1.2527 -0.9675 1.0845 3756TIP3 OH228311 6.291 1.764 5.724 0.8859 0.2655 -0.1840 3756TIP3 H128312 6.307 1.760 5.630 0.9164 0.1819 -0.1757 3756TIP3 H228313 6.227 1.834 5.735 -0.1012 -0.5803 -0.4027 3757TIP3 OH228314 0.456 3.154 6.264 -0.1853 -0.4716 0.3788 3757TIP3 H128315 0.492 3.175 6.178 -0.7640 -2.6830 -0.4800 3757TIP3 H228316 0.375 3.206 6.269 -0.0951 -0.2473 -0.3657 3758TIP3 OH228317 5.752 6.132 5.433 -0.3683 -0.2389 0.0103 3758TIP3 H128318 5.786 6.117 5.345 -0.4995 0.7339 -0.2243 3758TIP3 H228319 5.691 6.206 5.423 -0.2160 0.0333 0.9505 3759TIP3 OH228320 5.840 3.666 1.625 0.1960 0.2715 -0.3594 3759TIP3 H128321 5.788 3.668 1.545 -1.6610 0.7613 0.7970 3759TIP3 H228322 5.801 3.597 1.678 1.6962 -0.3720 -0.0442 3760TIP3 OH228323 3.005 3.620 0.724 0.5607 -0.1236 -0.2325 3760TIP3 H128324 3.000 3.580 0.811 1.6487 -1.4549 -0.7527 3760TIP3 H228325 3.047 3.705 0.739 0.8435 -0.3887 0.5136 3761TIP3 OH228326 3.564 6.008 0.211 0.0472 0.4562 -0.4915 3761TIP3 H128327 3.511 5.932 0.188 2.0615 -0.8324 -1.1001 3761TIP3 H228328 3.615 6.027 0.132 1.1184 1.1082 0.3332 3762TIP3 OH228329 5.121 1.731 7.062 0.3040 0.4612 0.0493 3762TIP3 H128330 5.168 1.678 6.999 -1.5096 0.4660 -1.4088 3762TIP3 H228331 5.189 1.775 7.112 1.8417 0.2430 -1.7309 3763TIP3 OH228332 4.619 3.610 1.399 0.5875 0.7110 -0.3206 3763TIP3 H128333 4.713 3.626 1.388 0.4210 1.0066 -1.3840 3763TIP3 H228334 4.577 3.679 1.348 -0.2555 1.8140 1.7304 3764TIP3 OH228335 1.251 0.438 1.202 -0.3134 -0.2781 0.2540 3764TIP3 H128336 1.292 0.431 1.288 -1.0559 0.4082 0.6850 3764TIP3 H228337 1.270 0.527 1.173 1.1213 -0.9407 -0.9400 3765TIP3 OH228338 0.221 5.828 1.261 -0.2242 0.2703 0.5976 3765TIP3 H128339 0.204 5.869 1.177 -1.5268 -0.7895 0.3129 3765TIP3 H228340 0.311 5.855 1.283 0.0803 0.6998 -1.0338 3766TIP3 OH228341 0.479 1.664 7.519 -0.0154 0.4680 -0.1977 3766TIP3 H128342 0.515 1.749 7.497 -1.2944 1.1328 0.1700 3766TIP3 H228343 0.409 1.683 0.057 0.3256 -0.9412 0.6421 3767TIP3 OH228344 2.309 5.447 0.095 0.2294 -0.3362 0.2625 3767TIP3 H128345 2.379 5.511 0.079 0.6286 -0.9598 -0.5366 3767TIP3 H228346 2.334 5.406 0.178 0.1778 0.2706 0.5821 3768TIP3 OH228347 5.619 6.183 0.832 0.1898 0.0363 0.4675 3768TIP3 H128348 5.691 6.191 0.769 -1.9228 0.9982 -2.0285 3768TIP3 H228349 5.614 6.089 0.851 2.3414 -0.0021 1.1162 3769TIP3 OH228350 3.232 1.464 6.407 0.2731 0.2969 -0.2686 3769TIP3 H128351 3.139 1.445 6.417 -0.3321 1.6543 -2.5332 3769TIP3 H228352 3.253 1.524 6.479 -1.9265 3.9042 -2.3432 3770TIP3 OH228353 3.020 5.198 5.873 0.2269 0.5015 -0.4699 3770TIP3 H128354 3.002 5.191 5.967 -1.7435 -0.6560 -0.8673 3770TIP3 H228355 2.934 5.191 5.832 1.0411 1.0333 -2.3837 3771TIP3 OH228356 2.064 5.495 7.495 -1.5426 -0.8775 0.1297 3771TIP3 H128357 2.091 5.447 7.418 -0.9566 -0.8073 0.2824 3771TIP3 H228358 2.135 5.481 0.033 -0.0164 2.2274 -0.6689 3772TIP3 OH228359 6.051 3.575 6.086 0.3268 0.2488 0.3545 3772TIP3 H128360 6.087 3.510 6.026 -0.2632 -0.9554 1.2448 3772TIP3 H228361 6.085 3.549 6.172 -1.1613 0.1737 0.9518 3773TIP3 OH228362 2.803 1.906 7.331 0.3768 -0.1046 -0.0125 3773TIP3 H128363 2.766 1.870 7.411 -1.3074 0.3334 -0.5709 3773TIP3 H228364 2.760 1.991 7.320 1.8312 0.6083 -0.5064 3774TIP3 OH228365 5.121 2.649 0.497 -0.3361 -0.0762 -0.0490 3774TIP3 H128366 5.117 2.566 0.450 0.2043 -0.4021 0.4625 3774TIP3 H228367 5.184 2.634 0.567 0.0210 0.8628 -0.1424 3775TIP3 OH228368 4.152 1.142 7.348 -0.2602 -0.1642 -0.5159 3775TIP3 H128369 4.130 1.220 7.398 0.1644 0.7266 -1.6755 3775TIP3 H228370 4.069 1.097 7.333 -0.5677 0.3309 -0.2829 3776TIP3 OH228371 5.432 0.737 0.637 -0.2462 -0.5042 0.0175 3776TIP3 H128372 5.487 0.805 0.597 -1.6554 0.2421 -0.7523 3776TIP3 H228373 5.430 0.759 0.730 0.9373 -0.7056 0.1108 3777TIP3 OH228374 0.399 4.685 1.619 -0.3870 -0.5375 0.0638 3777TIP3 H128375 0.334 4.615 1.613 -1.6897 0.7113 -1.0621 3777TIP3 H228376 0.443 4.684 1.535 0.1128 -0.4829 0.3226 3778TIP3 OH228377 5.494 4.182 5.470 0.6406 0.8207 -0.1460 3778TIP3 H128378 5.455 4.257 5.514 -0.8383 -0.8157 1.4741 3778TIP3 H228379 5.447 4.176 5.387 -3.8004 -1.7677 2.1808 3779TIP3 OH228380 4.795 6.360 0.385 -0.6875 0.4593 -0.0660 3779TIP3 H128381 4.715 6.311 0.407 -1.0290 1.3402 0.7177 3779TIP3 H228382 4.835 6.310 0.314 0.0856 -2.1517 2.0280 3780TIP3 OH228383 0.927 3.235 0.299 0.0113 -0.3283 0.4313 3780TIP3 H128384 0.890 3.156 0.261 -0.2369 0.2794 -0.6222 3780TIP3 H228385 0.883 3.307 0.254 1.0156 0.4154 0.5926 3781TIP3 OH228386 5.053 6.126 7.283 0.1880 0.1180 -0.0754 3781TIP3 H128387 4.976 6.173 7.251 0.8077 0.9785 -0.3460 3781TIP3 H228388 5.114 6.195 7.309 1.0814 -0.5438 -0.3684 3782TIP3 OH228389 0.646 5.866 7.205 0.0172 0.0192 -0.0487 3782TIP3 H128390 0.594 5.837 7.281 -0.8167 2.3234 0.3359 3782TIP3 H228391 0.581 5.878 7.135 0.4260 0.2864 -0.3871 3783TIP3 OH228392 4.514 1.472 0.862 0.7644 -0.3189 0.4214 3783TIP3 H128393 4.493 1.564 0.876 -0.5252 -0.8042 2.1485 3783TIP3 H228394 4.596 1.472 0.813 -0.4831 1.7358 -1.8272 3784TIP3 OH228395 3.567 2.892 1.555 0.2593 -0.1705 0.9305 3784TIP3 H128396 3.565 2.934 1.470 2.7625 -1.4933 0.1406 3784TIP3 H228397 3.502 2.940 1.607 -1.5347 0.5006 -1.7347 3785TIP3 OH228398 4.333 3.194 6.197 0.4933 -0.1472 -0.7808 3785TIP3 H128399 4.342 3.232 6.109 2.3960 -1.5470 -1.2602 3785TIP3 H228400 4.421 3.163 6.218 0.1011 0.2592 1.6936 3786TIP3 OH228401 5.275 2.396 0.897 0.2445 -0.5948 0.2484 3786TIP3 H128402 5.285 2.402 0.992 -1.5006 0.3148 0.4107 3786TIP3 H228403 5.359 2.361 0.866 2.7712 3.5472 1.6026 3787TIP3 OH228404 0.189 5.365 7.462 -0.1542 -0.0673 0.2625 3787TIP3 H128405 0.114 5.415 7.429 -0.7558 -0.6073 0.7957 3787TIP3 H228406 0.246 5.355 7.385 -1.0818 -0.4830 -0.3972 3788TIP3 OH228407 1.096 5.443 5.112 -0.6941 0.1118 0.0617 3788TIP3 H128408 1.030 5.379 5.141 -0.1808 -1.2727 -1.6725 3788TIP3 H228409 1.178 5.393 5.110 -0.2376 0.8777 -1.1180 3789TIP3 OH228410 0.434 0.523 1.480 0.4222 0.0739 -0.3477 3789TIP3 H128411 0.394 0.445 1.520 -3.1439 2.8995 2.2057 3789TIP3 H228412 0.510 0.542 1.535 0.0157 -0.3425 0.3662 3790TIP3 OH228413 3.981 1.478 0.529 0.3955 -0.2836 -0.5432 3790TIP3 H128414 3.997 1.388 0.499 -0.2159 -1.2942 1.9098 3790TIP3 H228415 3.901 1.504 0.485 1.3393 -0.3361 -2.4010 3791TIP3 OH228416 2.736 0.164 2.004 0.0474 0.7522 -0.9444 3791TIP3 H128417 2.808 0.220 1.977 0.2564 2.2242 2.1632 3791TIP3 H228418 2.657 0.212 1.978 0.1735 0.3320 -2.1524 3792TIP3 OH228419 2.186 6.384 7.454 0.1138 0.1546 0.4349 3792TIP3 H128420 2.272 6.358 7.485 0.3421 1.9040 1.4374 3792TIP3 H228421 2.163 6.319 7.388 2.9728 0.6038 -1.1748 3793TIP3 OH228422 0.624 3.254 1.223 0.0295 0.2118 -0.5360 3793TIP3 H128423 0.648 3.239 1.132 -0.9903 1.5215 -1.0594 3793TIP3 H228424 0.623 3.350 1.232 2.0922 0.1463 1.4244 3794TIP3 OH228425 5.241 4.504 2.159 -0.6934 0.7800 0.0754 3794TIP3 H128426 5.164 4.556 2.136 -0.9835 0.0268 -0.6773 3794TIP3 H228427 5.217 4.414 2.140 0.2757 0.5023 0.0995 3795TIP3 OH228428 1.348 3.073 0.669 0.2046 -0.0505 0.2755 3795TIP3 H128429 1.361 2.986 0.707 -0.5799 -0.2091 0.1956 3795TIP3 H228430 1.257 3.094 0.687 0.4757 0.9177 0.6158 3796TIP3 OH228431 1.188 1.166 1.854 0.4157 -0.5293 -0.0515 3796TIP3 H128432 1.127 1.210 1.913 -1.0122 -1.2945 -0.9113 3796TIP3 H228433 1.275 1.197 1.882 -0.2514 -0.3332 1.9675 3797TIP3 OH228434 3.066 5.905 6.402 0.3230 -0.2906 0.5808 3797TIP3 H128435 2.988 5.896 6.457 -0.8702 0.0057 -1.0084 3797TIP3 H228436 3.073 5.999 6.386 -1.7091 -0.5740 -2.9193 3798TIP3 OH228437 4.264 5.731 7.473 0.7300 0.4860 -0.1750 3798TIP3 H128438 4.253 5.667 0.018 1.4864 1.2886 0.7002 3798TIP3 H228439 4.326 5.691 7.413 1.0995 0.3416 0.3009 3799TIP3 OH228440 6.333 0.551 0.164 0.3914 0.9307 0.1827 3799TIP3 H128441 6.372 0.601 0.092 -1.2075 -1.4117 -2.5320 3799TIP3 H228442 6.255 0.601 0.188 0.1612 1.0362 -0.7400 3800TIP3 OH228443 2.091 5.545 5.678 -0.5133 -0.0480 -0.0162 3800TIP3 H128444 2.041 5.609 5.627 -0.1894 -1.1981 -1.8774 3800TIP3 H228445 2.155 5.598 5.726 -1.2439 1.1343 -0.2878 3801TIP3 OH228446 4.713 5.016 6.484 -0.1481 0.4211 -0.0885 3801TIP3 H128447 4.797 5.015 6.530 -0.1620 0.7869 -0.0509 3801TIP3 H228448 4.648 5.027 6.553 -0.1612 1.1017 -0.1989 3802TIP3 OH228449 3.222 3.709 7.340 0.1282 0.4450 -0.2546 3802TIP3 H128450 3.224 3.747 7.428 1.2141 -0.7899 0.2825 3802TIP3 H228451 3.143 3.656 7.339 -0.0196 0.6603 -0.1135 3803TIP3 OH228452 0.187 1.189 1.922 -0.2140 -0.2913 0.4009 3803TIP3 H128453 0.251 1.218 1.857 -0.6986 0.5410 0.2861 3803TIP3 H228454 0.200 1.094 1.928 0.7875 -0.1754 0.1281 3804TIP3 OH228455 1.279 1.264 0.435 0.4248 -0.6781 0.3599 3804TIP3 H128456 1.285 1.333 0.370 -0.2591 -1.3421 -0.4320 3804TIP3 H228457 1.311 1.186 0.390 -0.8500 -1.3252 0.5081 3805TIP3 OH228458 0.953 5.475 0.043 -0.1751 0.2792 0.3311 3805TIP3 H128459 0.891 5.449 7.501 -1.2571 0.3732 1.2612 3805TIP3 H228460 0.909 5.546 0.091 -0.3869 -1.2225 2.5181 3806TIP3 OH228461 3.933 3.313 6.082 -0.5659 -0.2352 -0.5621 3806TIP3 H128462 3.995 3.243 6.103 2.1119 1.1330 -3.1329 3806TIP3 H228463 3.950 3.380 6.148 2.3960 0.9765 -2.3567 3807TIP3 OH228464 4.426 1.977 5.919 0.0601 0.0357 -0.3626 3807TIP3 H128465 4.365 1.933 5.860 -0.4222 -1.0128 0.8646 3807TIP3 H228466 4.379 2.056 5.946 0.5589 0.8768 -1.8616 3808TIP3 OH228467 4.292 3.943 6.551 0.1608 -0.0453 0.4017 3808TIP3 H128468 4.238 4.015 6.582 -0.3847 -1.2224 2.3342 3808TIP3 H228469 4.371 3.984 6.517 -0.7251 1.5188 0.1604 3809TIP3 OH228470 0.939 3.225 6.378 -0.6141 -0.0394 -0.2927 3809TIP3 H128471 0.851 3.255 6.355 -0.8813 -1.7530 -1.7181 3809TIP3 H228472 0.928 3.187 6.466 -0.6360 2.2059 0.7558 3810TIP3 OH228473 2.453 3.222 0.576 -0.3215 0.1815 -0.1536 3810TIP3 H128474 2.476 3.305 0.535 -1.3018 0.3168 -0.4429 3810TIP3 H228475 2.479 3.232 0.668 1.9134 -0.1334 -0.6981 3811TIP3 OH228476 1.280 0.413 7.385 0.0632 0.5200 -0.2444 3811TIP3 H128477 1.360 0.376 7.423 1.9371 3.5307 -0.9344 3811TIP3 H228478 1.264 0.361 7.306 2.8990 1.3829 -1.4974 3812TIP3 OH228479 3.316 4.222 6.284 0.5583 -0.4870 -0.0712 3812TIP3 H128480 3.388 4.164 6.310 1.8162 1.1385 0.2080 3812TIP3 H228481 3.359 4.297 6.244 -1.0334 0.2380 -0.4864 3813TIP3 OH228482 4.023 5.874 0.849 0.2313 0.2216 0.2809 3813TIP3 H128483 4.100 5.931 0.855 -0.6222 1.6082 -1.3240 3813TIP3 H228484 4.014 5.856 0.756 -1.0298 -0.4410 0.5147 3814TIP3 OH228485 0.221 5.741 0.396 -0.6820 -0.1253 -0.3637 3814TIP3 H128486 0.223 5.681 0.470 1.3852 -0.4811 -0.6676 3814TIP3 H228487 0.204 5.827 0.435 -1.2352 -0.5377 0.3250 3815TIP3 OH228488 3.902 0.869 7.181 -0.2926 -0.0915 0.5227 3815TIP3 H128489 3.833 0.814 7.144 -0.0426 1.0624 -1.8041 3815TIP3 H228490 3.973 0.808 7.203 -0.9830 -0.9627 0.3907 3816TIP3 OH228491 0.597 5.354 0.910 -0.0741 -0.2122 0.2417 3816TIP3 H128492 0.575 5.295 0.982 -1.0709 1.4477 1.3646 3816TIP3 H228493 0.524 5.344 0.849 -0.5065 0.2347 0.6795 3817TIP3 OH228494 1.823 2.443 0.447 -0.2912 -0.2152 -0.0601 3817TIP3 H128495 1.874 2.492 0.511 0.1276 0.8827 -1.1831 3817TIP3 H228496 1.862 2.356 0.446 0.1844 -0.0136 0.6213 3818TIP3 OH228497 0.139 4.978 0.725 -0.3200 -0.5825 0.3742 3818TIP3 H128498 0.162 4.895 0.684 -0.3379 -0.9964 1.1674 3818TIP3 H228499 0.045 4.988 0.708 -1.3452 -2.7632 3.5731 3819TIP3 OH228500 3.987 2.264 6.161 -0.0191 0.1348 0.0262 3819TIP3 H128501 3.925 2.321 6.116 -1.9893 -0.9464 1.2115 3819TIP3 H228502 3.944 2.243 6.244 2.4107 0.1320 1.3812 3820TIP3 OH228503 4.961 2.991 6.088 0.0341 0.0092 0.2190 3820TIP3 H128504 4.920 2.988 6.002 0.4655 0.7981 -0.0298 3820TIP3 H228505 5.036 3.049 6.076 -1.5483 2.5616 1.8016 3821TIP3 OH228506 4.806 5.271 7.144 -0.1982 0.1875 -0.2040 3821TIP3 H128507 4.787 5.332 7.072 1.6360 -1.4254 -2.2083 3821TIP3 H228508 4.901 5.273 7.152 0.1864 -3.6973 -1.7482 3822TIP3 OH228509 0.997 1.328 6.638 0.4023 -0.1754 -0.0392 3822TIP3 H128510 0.957 1.340 6.552 -0.6472 -0.2087 0.4220 3822TIP3 H228511 1.033 1.414 6.660 0.1163 0.0006 -0.2484 3823TIP3 OH228512 5.358 0.096 5.429 -0.4950 0.0298 -0.1351 3823TIP3 H128513 5.361 0.141 5.344 1.9029 -1.1962 -0.7840 3823TIP3 H228514 5.283 0.135 5.474 -1.1827 1.4836 -2.3828 3824TIP3 OH228515 4.450 6.269 0.425 -0.4158 -0.1471 -0.4505 3824TIP3 H128516 4.402 6.346 0.453 -4.2950 -1.9426 -1.4436 3824TIP3 H228517 4.453 6.275 0.330 1.8778 0.0831 -0.4273 3825TIP3 OH228518 6.256 2.794 1.923 -0.0552 0.6262 -0.4938 3825TIP3 H128519 6.207 2.761 1.998 -1.9831 3.3130 -0.4315 3825TIP3 H228520 6.261 2.720 1.863 -1.6116 -0.5819 0.7785 3826TIP3 OH228521 3.760 4.762 6.103 -1.0368 0.2655 0.2219 3826TIP3 H128522 3.791 4.725 6.021 2.4567 3.2800 -0.1160 3826TIP3 H228523 3.783 4.697 6.170 -0.7653 -0.7891 -0.8765 3827TIP3 OH228524 0.195 1.522 0.920 -0.9363 0.2550 -0.3149 3827TIP3 H128525 0.167 1.612 0.939 -1.1962 0.6628 -2.3980 3827TIP3 H228526 0.136 1.492 0.851 1.8255 0.1344 -2.8362 3828TIP3 OH228527 3.475 2.398 1.730 0.4797 -0.1106 0.5748 3828TIP3 H128528 3.477 2.425 1.822 2.0066 -1.2946 0.9300 3828TIP3 H228529 3.546 2.448 1.689 0.2857 -0.1426 0.2019 3829TIP3 OH228530 1.498 3.852 1.194 0.0616 0.6822 -0.0363 3829TIP3 H128531 1.439 3.926 1.208 -0.1873 0.1684 2.0475 3829TIP3 H228532 1.489 3.800 1.274 1.6377 -0.6136 -0.6603 3830TIP3 OH228533 4.257 0.580 6.191 -0.0974 -0.0286 0.3333 3830TIP3 H128534 4.165 0.558 6.172 -0.3167 -0.3207 1.5760 3830TIP3 H228535 4.306 0.550 6.115 -0.9288 -0.7748 0.0800 3831TIP3 OH228536 3.110 3.082 6.726 0.2306 -0.3426 0.6383 3831TIP3 H128537 3.151 3.034 6.654 1.1309 -0.9791 1.5576 3831TIP3 H228538 3.053 3.146 6.683 0.7012 -0.7576 -0.6311 3832TIP3 OH228539 1.778 2.129 6.568 0.2495 0.0096 0.3061 3832TIP3 H128540 1.784 2.072 6.644 0.4575 -0.0189 0.2709 3832TIP3 H228541 1.686 2.127 6.543 0.1747 0.0546 0.5831 3833TIP3 OH228542 6.400 4.058 0.548 0.0584 -0.5267 0.1900 3833TIP3 H128543 6.456 4.129 0.577 2.0914 -1.7310 -0.5937 3833TIP3 H228544 6.391 4.071 0.453 1.8186 -2.1369 -0.2602 3834TIP3 OH228545 2.760 1.540 0.437 -0.2656 -0.8571 -0.8191 3834TIP3 H128546 2.755 1.578 0.525 -2.6522 0.7163 -1.5392 3834TIP3 H228547 2.713 1.457 0.444 1.8838 -2.0874 -0.0645 3835TIP3 OH228548 3.643 2.336 0.805 -0.3807 0.3463 0.0596 3835TIP3 H128549 3.650 2.298 0.718 -0.8482 0.3449 0.0167 3835TIP3 H228550 3.548 2.344 0.820 -0.3022 0.5218 0.4876 3836TIP3 OH228551 2.003 0.519 5.502 0.1724 -0.7700 -0.5977 3836TIP3 H128552 1.945 0.452 5.465 0.0950 -1.2904 0.4358 3836TIP3 H228553 2.038 0.565 5.425 -0.4146 -1.4502 -1.2931 3837TIP3 OH228554 4.713 4.875 0.469 -0.3473 0.3699 -0.3691 3837TIP3 H128555 4.678 4.958 0.439 2.7544 1.2274 -2.1153 3837TIP3 H228556 4.765 4.897 0.546 -0.6307 -0.1910 -0.0134 3838TIP3 OH228557 1.955 5.375 5.937 -0.4139 -0.4015 -0.0164 3838TIP3 H128558 1.897 5.447 5.962 -0.1556 0.5679 -2.0176 3838TIP3 H228559 1.898 5.312 5.893 -0.3538 -0.6747 0.2870 3839TIP3 OH228560 0.701 2.361 6.938 0.1980 -0.6664 -0.1333 3839TIP3 H128561 0.757 2.294 6.977 0.1308 -1.4608 -1.3500 3839TIP3 H228562 0.744 2.382 6.855 -0.4434 -0.0896 -0.3258 3840TIP3 OH228563 4.793 1.832 6.060 -0.2900 0.5425 -0.8268 3840TIP3 H128564 4.839 1.914 6.050 -0.6150 0.8861 0.2750 3840TIP3 H228565 4.782 1.798 5.971 -0.9521 2.1304 -1.3818 3841TIP3 OH228566 4.749 3.360 7.269 -0.1289 0.2711 0.3028 3841TIP3 H128567 4.666 3.344 7.315 -0.7854 1.1155 -0.5571 3841TIP3 H228568 4.725 3.414 7.194 1.0534 -0.3518 -0.5596 3842TIP3 OH228569 0.491 1.043 2.231 0.0840 -0.3020 -0.3191 3842TIP3 H128570 0.418 1.007 2.282 1.0340 -0.4070 1.0425 3842TIP3 H228571 0.461 1.130 2.205 -1.1972 -1.0084 -1.3329 3843TIP3 OH228572 5.865 1.924 6.418 -0.3146 -0.3312 -0.4282 3843TIP3 H128573 5.915 1.852 6.379 -2.4989 -2.1216 -0.1163 3843TIP3 H228574 5.848 1.984 6.345 -0.7997 -1.5354 -1.3408 3844TIP3 OH228575 0.598 0.909 0.189 -0.3068 0.0938 0.5262 3844TIP3 H128576 0.522 0.915 0.246 0.2415 1.5588 1.1778 3844TIP3 H228577 0.671 0.887 0.248 0.0949 0.6420 0.2461 3845TIP3 OH228578 3.010 4.969 6.552 -0.7225 0.0917 0.0023 3845TIP3 H128579 3.012 5.057 6.590 0.2323 -0.1411 0.5081 3845TIP3 H228580 3.083 4.923 6.593 -0.7889 -0.7294 -0.7722 3846TIP3 OH228581 5.845 6.301 0.988 0.9981 -0.7812 -0.2551 3846TIP3 H128582 5.829 6.387 1.026 0.8815 -0.7959 -0.2717 3846TIP3 H228583 5.760 6.274 0.953 1.2014 -0.5791 -0.9181 3847TIP3 OH228584 1.135 4.014 1.363 -0.4061 -0.2525 -0.1878 3847TIP3 H128585 1.185 3.977 1.436 -0.5628 0.0295 0.0699 3847TIP3 H228586 1.198 4.021 1.292 0.1242 0.7703 0.3550 3848TIP3 OH228587 2.517 6.482 7.144 -0.3299 0.0838 -0.1853 3848TIP3 H128588 2.528 0.087 7.155 -0.0857 -0.1427 1.8703 3848TIP3 H228589 2.586 6.456 7.083 0.5019 1.0385 0.3293 3849TIP3 OH228590 1.760 5.287 6.189 -0.0782 0.5216 -0.2322 3849TIP3 H128591 1.761 5.199 6.227 -1.8267 1.0425 1.1180 3849TIP3 H228592 1.852 5.316 6.193 0.2289 -0.5404 0.9417 3850TIP3 OH228593 2.500 1.428 6.648 0.8307 -0.5433 0.0838 3850TIP3 H128594 2.519 1.496 6.713 1.3329 0.3654 -0.9743 3850TIP3 H228595 2.586 1.405 6.612 0.5716 -1.0925 -0.1850 3851TIP3 OH228596 6.229 0.429 6.436 0.5810 -0.0119 -0.1679 3851TIP3 H128597 6.303 0.368 6.435 0.1934 -0.4905 -1.0219 3851TIP3 H228598 6.189 0.417 6.522 1.6989 0.5224 0.4543 3852TIP3 OH228599 1.404 5.681 4.901 -0.5251 -0.5707 0.2225 3852TIP3 H128600 1.425 5.692 4.994 -1.4596 -0.8973 0.4818 3852TIP3 H228601 1.424 5.589 4.882 1.4157 -0.0638 -0.3831 3853TIP3 OH228602 0.628 2.507 6.683 0.1963 -0.3033 0.1403 3853TIP3 H128603 0.552 2.554 6.650 -0.6046 -0.3045 1.8867 3853TIP3 H228604 0.684 2.575 6.721 0.3497 -0.4584 0.1953 3854TIP3 OH228605 2.601 5.072 1.240 0.3296 0.2341 -0.1365 3854TIP3 H128606 2.555 5.130 1.301 0.6933 1.2293 -0.7784 3854TIP3 H228607 2.693 5.093 1.252 0.4339 0.1431 -0.7211 3855TIP3 OH228608 3.350 1.283 5.307 0.2944 0.3200 0.3712 3855TIP3 H128609 3.256 1.296 5.297 0.2007 1.7922 2.5579 3855TIP3 H228610 3.387 1.371 5.308 1.6305 -0.2123 0.2046 3856TIP3 OH228611 4.889 0.254 2.297 0.2031 -0.6153 0.0820 3856TIP3 H128612 4.825 0.325 2.290 0.9359 0.2680 1.8104 3856TIP3 H228613 4.867 0.195 2.225 -2.3895 -0.2185 0.4546 3857TIP3 OH228614 2.516 5.687 6.768 -0.3768 0.2045 1.0738 3857TIP3 H128615 2.430 5.717 6.740 -0.3500 -0.2020 0.5325 3857TIP3 H228616 2.573 5.705 6.693 -0.2312 -0.5794 0.9868 3858TIP3 OH228617 3.336 3.510 1.000 -0.4200 0.1942 0.1165 3858TIP3 H128618 3.258 3.465 1.032 -0.7157 0.0631 -0.7499 3858TIP3 H228619 3.405 3.487 1.062 -0.9497 -0.1245 0.5938 3859TIP3 OH228620 2.176 4.283 6.715 0.1674 0.2393 -0.0798 3859TIP3 H128621 2.239 4.312 6.648 -1.3748 -0.5159 -1.9411 3859TIP3 H228622 2.206 4.196 6.740 -0.4425 -0.3623 -1.3941 3860TIP3 OH228623 5.834 4.795 1.715 0.4038 0.3667 0.3475 3860TIP3 H128624 5.895 4.722 1.703 -2.1346 -2.1037 1.1695 3860TIP3 H228625 5.845 4.822 1.806 0.2365 -0.1586 0.5280 3861TIP3 OH228626 5.501 1.902 2.069 0.2447 -0.8284 0.3153 3861TIP3 H128627 5.559 1.974 2.046 -0.2468 0.4478 2.7560 3861TIP3 H228628 5.556 1.843 2.122 -0.2653 -0.3313 1.4368 3862TIP3 OH228629 0.412 3.594 5.728 0.2911 0.0640 0.0417 3862TIP3 H128630 0.409 3.607 5.634 2.2560 1.3948 0.0996 3862TIP3 H228631 0.447 3.505 5.739 1.9577 0.6052 -0.5461 3863TIP3 OH228632 6.266 0.110 6.728 -0.0211 0.1762 -0.1779 3863TIP3 H128633 6.271 0.196 6.770 0.4302 -0.3639 0.9082 3863TIP3 H228634 6.181 0.111 6.683 0.3990 1.5448 -1.0100 3864TIP3 OH228635 6.460 5.508 7.361 0.8398 -0.0769 -0.6930 3864TIP3 H128636 6.371 5.474 7.352 0.8706 -0.0504 -1.0858 3864TIP3 H228637 6.453 5.601 7.342 1.3241 -0.4561 -2.9592 3865TIP3 OH228638 3.442 3.840 0.970 0.1039 -0.6812 0.6047 3865TIP3 H128639 3.356 3.873 0.993 -1.0260 -2.3355 -0.9642 3865TIP3 H228640 3.501 3.876 1.037 -2.1415 -1.3940 3.1175 3866TIP3 OH228641 4.357 5.468 1.191 -0.3133 -0.1289 -0.0582 3866TIP3 H128642 4.276 5.476 1.242 -0.8310 -1.0532 -0.6947 3866TIP3 H228643 4.401 5.552 1.202 -1.4754 0.4761 0.1076 3867TIP3 OH228644 6.471 3.532 0.367 -0.9000 0.5350 -0.2118 3867TIP3 H128645 6.401 3.532 0.432 -2.3439 0.5364 -1.6766 3867TIP3 H228646 6.431 3.573 0.290 0.9838 1.2814 -0.8578 3868TIP3 OH228647 0.163 5.334 5.662 -0.2259 -0.0654 -0.0183 3868TIP3 H128648 0.089 5.301 5.611 -0.6945 0.1878 0.4811 3868TIP3 H228649 0.185 5.417 5.621 -1.5896 0.8857 1.0827 3869TIP3 OH228650 4.349 1.981 6.313 -0.0297 -0.1386 0.0940 3869TIP3 H128651 4.352 1.905 6.371 0.4332 -0.8845 -0.8676 3869TIP3 H228652 4.416 1.964 6.247 0.3415 1.2938 0.0638 3870TIP3 OH228653 6.195 3.163 6.653 0.5761 -0.4274 -0.1157 3870TIP3 H128654 6.163 3.140 6.740 0.4884 0.9923 0.2494 3870TIP3 H228655 6.290 3.173 6.664 0.5590 -0.2025 -0.1715 3871TIP3 OH228656 3.621 0.700 5.959 -0.0559 0.2940 -0.0965 3871TIP3 H128657 3.561 0.765 5.922 0.0094 1.0476 1.0536 3871TIP3 H228658 3.632 0.727 6.050 0.6402 -0.8644 0.1850 3872TIP3 OH228659 2.797 4.912 1.903 -0.4258 0.6113 -0.1542 3872TIP3 H128660 2.849 4.975 1.952 0.1903 0.4930 -0.6493 3872TIP3 H228661 2.861 4.853 1.863 -0.9818 -0.2249 0.1504 3873TIP3 OH228662 0.150 5.667 1.811 -0.1645 -0.2257 0.5572 3873TIP3 H128663 0.096 5.637 1.884 -2.3253 2.1690 0.0894 3873TIP3 H228664 0.114 5.622 1.735 -0.1795 -0.1195 0.5020 3874TIP3 OH228665 0.471 0.523 6.092 -0.5429 0.1439 -0.2531 3874TIP3 H128666 0.543 0.574 6.129 -0.7158 0.6580 -0.6132 3874TIP3 H228667 0.513 0.461 6.033 -0.4083 0.6702 -0.7242 3875TIP3 OH228668 4.247 3.666 5.617 0.1489 -0.6246 -0.0208 3875TIP3 H128669 4.324 3.609 5.617 -0.8231 -1.9651 -0.2879 3875TIP3 H228670 4.241 3.698 5.708 2.6137 1.7965 -0.5773 3876TIP3 OH228671 6.097 2.850 0.109 -0.2066 0.0234 0.4376 3876TIP3 H128672 6.048 2.928 0.081 -1.0757 -0.8626 -0.6256 3876TIP3 H228673 6.064 2.780 0.052 2.8465 -0.4971 -0.8901 3877TIP3 OH228674 5.370 1.149 6.453 -0.7315 0.1202 -0.1259 3877TIP3 H128675 5.455 1.171 6.491 -0.2368 0.5481 -1.4304 3877TIP3 H228676 5.360 1.055 6.468 -0.2363 0.1534 0.4199 3878TIP3 OH228677 5.450 5.243 0.951 0.0797 -0.3513 0.0512 3878TIP3 H128678 5.360 5.236 0.983 0.5414 -0.3089 1.4087 3878TIP3 H228679 5.469 5.337 0.954 0.2673 -0.3887 0.0249 3879TIP3 OH228680 1.795 6.449 7.493 0.3214 -0.0761 0.2516 3879TIP3 H128681 1.861 6.456 0.037 1.2793 1.0498 -0.7515 3879TIP3 H228682 1.845 6.431 7.414 -0.6487 0.0833 -0.4120 3880TIP3 OH228683 2.088 2.619 6.439 -0.1134 0.9133 -0.0185 3880TIP3 H128684 2.109 2.528 6.460 1.9769 1.4280 0.3392 3880TIP3 H228685 2.085 2.663 6.524 1.5968 1.6672 -0.2976 3881TIP3 OH228686 5.297 5.103 6.255 -0.0500 0.0916 0.6289 3881TIP3 H128687 5.370 5.159 6.281 1.2942 -0.9486 -0.7384 3881TIP3 H228688 5.265 5.142 6.173 0.6547 -0.8782 -0.1339 3882TIP3 OH228689 3.451 3.841 7.448 -0.3230 0.3942 0.2457 3882TIP3 H128690 3.403 3.806 7.373 -0.0065 -0.0713 0.2572 3882TIP3 H228691 3.519 3.776 7.466 0.0941 0.8747 0.4485 3883TIP3 OH228692 3.624 4.100 6.779 -0.1404 -0.4047 -0.5928 3883TIP3 H128693 3.683 4.161 6.823 -0.4615 0.7842 -1.7325 3883TIP3 H228694 3.675 4.064 6.706 -0.3105 -0.6284 -0.6047 3884TIP3 OH228695 1.988 4.542 0.219 0.3298 0.3718 0.0184 3884TIP3 H128696 1.994 4.468 0.159 -0.8825 -0.8375 1.2801 3884TIP3 H228697 1.947 4.612 0.168 -1.8537 -1.0304 -0.3118 3885TIP3 OH228698 0.340 5.530 0.594 -0.0683 0.3874 0.4561 3885TIP3 H128699 0.352 5.470 0.667 0.0452 1.2876 1.1888 3885TIP3 H228700 0.310 5.474 0.522 2.4853 -0.9487 0.3374 3886TIP3 OH228701 2.704 5.822 1.310 -0.1151 0.4170 0.1235 3886TIP3 H128702 2.684 5.851 1.399 0.8161 0.5035 0.3209 3886TIP3 H228703 2.717 5.728 1.319 1.4011 0.6220 0.3782 3887TIP3 OH228704 3.667 2.183 0.573 0.4244 -0.1857 0.3325 3887TIP3 H128705 3.753 2.167 0.613 0.0311 -0.7172 0.9910 3887TIP3 H228706 3.624 2.097 0.574 0.3395 -0.1745 -1.1006 3888TIP3 OH228707 1.123 3.340 0.564 0.1224 0.7281 -0.2073 3888TIP3 H128708 1.092 3.339 0.473 1.4672 -0.7092 -0.6862 3888TIP3 H228709 1.216 3.360 0.557 0.6764 -1.3407 0.6840 3889TIP3 OH228710 1.214 5.862 1.379 0.1129 -0.1213 -0.0066 3889TIP3 H128711 1.259 5.785 1.414 0.6538 -1.3831 -3.1808 3889TIP3 H228712 1.130 5.828 1.348 0.0750 0.7032 -0.8216 3890TIP3 OH228713 4.088 4.100 6.704 0.4311 0.0471 0.1573 3890TIP3 H128714 4.178 4.111 6.734 0.1480 0.3790 0.9384 3890TIP3 H228715 4.036 4.100 6.785 -0.1137 -1.9285 -0.1501 3891TIP3 OH228716 1.740 1.845 0.880 0.4698 -0.4961 1.0097 3891TIP3 H128717 1.706 1.933 0.862 -2.0824 -1.0917 2.4142 3891TIP3 H228718 1.758 1.808 0.793 0.8731 1.1232 0.3689 3892TIP3 OH228719 0.893 3.731 6.828 -0.0514 -0.9643 0.5824 3892TIP3 H128720 0.850 3.710 6.911 -1.6528 0.2963 0.1280 3892TIP3 H228721 0.827 3.710 6.761 0.8817 -1.1028 -0.3156 3893TIP3 OH228722 2.061 6.002 0.565 -0.2678 0.3532 -0.7853 3893TIP3 H128723 2.020 6.088 0.577 -0.6674 0.4167 -2.3696 3893TIP3 H228724 2.026 5.970 0.481 -0.3006 -1.4601 -0.1285 3894TIP3 OH228725 1.338 2.034 6.988 -0.6025 0.5548 0.3092 3894TIP3 H128726 1.307 1.948 6.961 -0.5944 0.3351 0.9697 3894TIP3 H228727 1.358 2.080 6.907 -0.3283 -0.1722 -0.0390 3895TIP3 OH228728 4.748 1.817 6.777 -0.1777 -0.1797 -0.1976 3895TIP3 H128729 4.720 1.726 6.782 0.7072 -0.5087 -1.0737 3895TIP3 H228730 4.730 1.852 6.865 -1.3047 -0.9451 -0.0964 3896TIP3 OH228731 0.651 2.031 6.795 0.3348 -0.5331 0.1872 3896TIP3 H128732 0.590 1.958 6.782 1.0386 -1.1408 0.2511 3896TIP3 H228733 0.723 1.994 6.846 1.3616 -0.1535 -0.9299 3897TIP3 OH228734 3.535 3.460 6.422 0.9060 -0.7528 -0.0818 3897TIP3 H128735 3.515 3.538 6.473 1.7371 0.4090 -1.4674 3897TIP3 H228736 3.630 3.453 6.425 0.7887 -2.8626 1.5899 3898TIP3 OH228737 0.398 3.110 7.096 0.1985 -0.2026 0.0430 3898TIP3 H128738 0.460 3.038 7.091 -1.0714 -1.2614 -1.5846 3898TIP3 H228739 0.410 3.146 7.184 0.9986 -2.2908 0.8606 3899TIP3 OH228740 4.459 5.026 0.175 0.2553 -0.2934 0.2684 3899TIP3 H128741 4.468 5.054 0.266 -2.1801 -0.2455 0.5476 3899TIP3 H228742 4.420 5.101 0.130 -1.9076 -1.5164 -0.0011 3900TIP3 OH228743 6.052 2.944 1.481 0.5533 0.2141 0.7664 3900TIP3 H128744 5.960 2.919 1.491 0.7358 -0.2305 1.4564 3900TIP3 H228745 6.050 3.038 1.464 -0.2281 -0.3252 -3.0316 3901TIP3 OH228746 2.305 5.232 1.032 -0.2326 0.2483 -0.3638 3901TIP3 H128747 2.326 5.312 0.984 -0.9011 0.3604 -0.4807 3901TIP3 H228748 2.210 5.232 1.037 -0.1976 -0.1304 0.3458 3902TIP3 OH228749 4.960 5.912 1.427 -0.7244 0.5807 0.4873 3902TIP3 H128750 4.890 5.976 1.428 1.9199 3.7301 -0.1556 3902TIP3 H228751 4.986 5.906 1.335 0.1271 -0.2026 0.7581 3903TIP3 OH228752 3.177 1.112 5.560 0.1760 0.5468 0.1374 3903TIP3 H128753 3.264 1.087 5.589 0.6352 -1.0808 -2.2974 3903TIP3 H228754 3.117 1.064 5.617 0.9921 -1.6951 -0.8103 3904TIP3 OH228755 3.342 1.963 1.668 0.0399 0.2462 -0.1666 3904TIP3 H128756 3.314 1.876 1.696 0.0907 0.3321 0.1487 3904TIP3 H228757 3.437 1.955 1.658 -0.0648 -0.0060 -1.0986 3905TIP3 OH228758 3.215 2.909 5.750 0.5987 0.2290 0.3004 3905TIP3 H128759 3.174 2.954 5.824 -0.3666 -0.7253 0.3899 3905TIP3 H228760 3.217 2.974 5.680 1.5622 1.1599 1.1575 3906TIP3 OH228761 4.205 6.151 0.212 0.0662 -0.4059 -0.6518 3906TIP3 H128762 4.237 6.063 0.193 1.0882 0.1694 -1.7335 3906TIP3 H228763 4.281 6.208 0.197 -1.0073 0.8253 -1.5833 3907TIP3 OH228764 0.270 2.157 2.241 0.5799 -0.1977 0.1397 3907TIP3 H128765 0.342 2.208 2.279 -0.4670 0.3136 1.5211 3907TIP3 H228766 0.303 2.067 2.239 2.6451 0.4816 -2.8077 3908TIP3 OH228767 0.996 6.123 4.804 -0.4009 -0.0044 0.4292 3908TIP3 H128768 0.988 6.045 4.749 0.2917 -0.2709 0.6896 3908TIP3 H228769 0.983 6.090 4.893 -1.4336 0.4077 0.4420 3909TIP3 OH228770 2.032 0.647 7.407 0.7800 0.0617 -0.1041 3909TIP3 H128771 1.997 0.560 7.431 0.9717 -0.4954 -1.7557 3909TIP3 H228772 2.115 0.652 7.454 1.9969 -1.7518 -1.8607 3910TIP3 OH228773 4.507 6.047 6.173 0.2279 0.2494 -0.8323 3910TIP3 H128774 4.535 5.994 6.098 -0.3417 -0.0129 -0.8701 3910TIP3 H228775 4.514 5.987 6.248 1.3677 0.6873 -0.5677 3911TIP3 OH228776 2.490 4.628 5.974 0.1179 -0.6082 0.2857 3911TIP3 H128777 2.554 4.663 6.037 -0.8037 -1.3024 1.6700 3911TIP3 H228778 2.444 4.705 5.941 -0.7363 -0.3215 2.0173 3912TIP3 OH228779 3.609 0.808 7.422 -0.1246 -0.0643 -0.4274 3912TIP3 H128780 3.521 0.770 7.417 -0.4190 0.7145 -1.6585 3912TIP3 H228781 3.667 0.736 7.396 -0.2661 -0.8910 1.3856 3913TIP3 OH228782 5.893 3.727 1.327 -0.7365 -0.4153 0.2418 3913TIP3 H128783 5.800 3.707 1.338 -1.0028 0.0487 -1.0695 3913TIP3 H228784 5.938 3.645 1.349 -1.5915 -1.3468 -1.3364 3914TIP3 OH228785 1.761 1.556 0.210 -0.7735 -0.3267 0.0321 3914TIP3 H128786 1.825 1.611 0.165 1.0003 0.0950 2.8607 3914TIP3 H228787 1.781 1.467 0.180 0.0942 -0.0249 -0.3309 3915TIP3 OH228788 6.147 1.382 6.576 -0.0294 0.4181 -0.0237 3915TIP3 H128789 6.243 1.385 6.580 0.0126 -1.1336 1.4068 3915TIP3 H228790 6.124 1.300 6.620 -2.0880 1.5912 1.2584 3916TIP3 OH228791 0.493 6.353 0.082 -0.1663 -0.2069 -0.4579 3916TIP3 H128792 0.496 6.309 7.522 -0.8139 0.1006 -0.6457 3916TIP3 H228793 0.562 6.419 0.077 -0.4225 0.0319 -0.8725 3917TIP3 OH228794 5.428 1.841 1.801 0.4759 0.2398 -0.5200 3917TIP3 H128795 5.348 1.892 1.789 -0.4486 -1.3321 -1.3443 3917TIP3 H228796 5.450 1.852 1.894 -0.7596 0.5980 -0.2515 3918TIP3 OH228797 5.572 3.992 7.041 -0.0421 -0.2468 -0.3546 3918TIP3 H128798 5.550 4.042 6.962 0.1676 0.3081 -0.0702 3918TIP3 H228799 5.586 3.903 7.010 1.6042 0.2700 -1.1961 3919TIP3 OH228800 1.765 0.019 6.225 0.2650 -0.2168 -0.5513 3919TIP3 H128801 1.745 0.023 6.318 1.8987 1.3205 -0.2214 3919TIP3 H228802 1.686 0.053 6.182 -0.3782 -0.6279 0.2755 3920TIP3 OH228803 5.232 1.945 5.917 0.2125 -0.2482 0.2184 3920TIP3 H128804 5.197 2.033 5.902 2.1365 0.2396 -1.8026 3920TIP3 H228805 5.167 1.887 5.878 -0.4480 0.3285 0.4257 3921TIP3 OH228806 2.772 3.553 7.203 -0.7920 -0.4467 -0.0676 3921TIP3 H128807 2.788 3.458 7.195 2.4738 -0.0620 0.3997 3921TIP3 H228808 2.805 3.575 7.290 -0.6973 1.2556 -0.5145 3922TIP3 OH228809 1.104 0.083 0.165 0.2804 -0.9397 0.4463 3922TIP3 H128810 1.071 0.030 0.238 0.8824 -0.5557 1.0115 3922TIP3 H228811 1.199 0.080 0.175 0.4656 -2.1489 -1.2388 3923TIP3 OH228812 0.139 5.864 0.690 -0.1624 -0.0859 -0.0192 3923TIP3 H128813 0.055 5.899 0.661 -0.0985 0.2111 0.1492 3923TIP3 H228814 0.163 5.919 0.764 0.9694 0.8859 -1.0808 3924TIP3 OH228815 4.584 4.600 1.257 -0.5776 -0.6080 -0.2500 3924TIP3 H128816 4.505 4.557 1.224 -1.0250 -0.3810 0.5108 3924TIP3 H228817 4.655 4.561 1.206 -1.2880 0.1078 -1.8560 3925TIP3 OH228818 0.789 5.152 2.240 0.3979 0.0431 0.2164 3925TIP3 H128819 0.817 5.063 2.220 0.5641 -0.7170 3.2587 3925TIP3 H228820 0.804 5.201 2.160 -1.5384 -3.0346 -2.2676 3926TIP3 OH228821 3.757 2.876 6.454 0.0238 -0.5399 -0.3114 3926TIP3 H128822 3.811 2.802 6.484 -0.0813 -0.3628 0.3229 3926TIP3 H228823 3.758 2.937 6.528 -0.3721 -0.1683 -0.6148 3927TIP3 OH228824 5.634 4.127 6.278 0.2261 0.2177 0.1436 3927TIP3 H128825 5.712 4.075 6.299 -0.4794 -0.6584 0.6670 3927TIP3 H228826 5.666 4.197 6.222 1.6897 0.8187 1.6319 3928TIP3 OH228827 4.133 5.513 1.320 -0.5938 -0.3420 -0.1109 3928TIP3 H128828 4.145 5.460 1.399 1.4225 -1.4178 -1.0250 3928TIP3 H228829 4.044 5.547 1.326 -0.1160 0.6845 3.2089 3929TIP3 OH228830 3.049 3.484 1.409 0.5006 0.2070 0.3543 3929TIP3 H128831 3.044 3.420 1.479 -0.2496 -0.3266 -0.1701 3929TIP3 H228832 2.961 3.521 1.404 1.1438 1.9469 1.2451 3930TIP3 OH228833 2.680 2.667 5.939 0.4171 -0.9250 -0.1814 3930TIP3 H128834 2.616 2.607 5.978 -2.2385 1.6145 -0.3403 3930TIP3 H228835 2.662 2.664 5.845 -0.0283 0.4036 -0.1490 3931TIP3 OH228836 1.943 4.998 0.831 0.8271 0.7969 0.2062 3931TIP3 H128837 1.881 5.043 0.774 -0.5601 -1.4922 -0.2119 3931TIP3 H228838 2.028 5.033 0.806 -0.1054 2.6788 -0.5073 3932TIP3 OH228839 1.764 5.401 0.987 -0.1463 -0.5671 0.1450 3932TIP3 H128840 1.688 5.367 1.035 -1.0628 -0.8433 -1.4239 3932TIP3 H228841 1.731 5.416 0.898 1.3227 0.5270 -0.2448 3933TIP3 OH228842 1.560 2.930 6.611 -0.4333 0.1976 0.0194 3933TIP3 H128843 1.494 2.865 6.587 0.8085 -0.7974 -0.8873 3933TIP3 H228844 1.572 2.982 6.531 -2.3197 2.4517 1.0927 3934TIP3 OH228845 5.723 4.235 0.267 0.3037 0.3370 0.5982 3934TIP3 H128846 5.721 4.143 0.295 -1.5605 -0.8378 -2.7816 3934TIP3 H228847 5.673 4.281 0.334 -0.3704 -1.4859 1.4293 3935TIP3 OH228848 6.395 5.465 6.203 -0.5061 0.3994 0.7326 3935TIP3 H128849 6.307 5.478 6.237 -0.8239 -0.8777 0.4692 3935TIP3 H228850 6.384 5.406 6.128 0.4496 1.1644 -0.0517 3936TIP3 OH228851 4.558 4.482 6.979 -0.3808 0.2507 0.0174 3936TIP3 H128852 4.495 4.412 6.995 1.4717 -1.3060 0.8233 3936TIP3 H228853 4.573 4.520 7.065 -0.1658 0.5887 -0.1676 3937TIP3 OH228854 0.906 6.305 7.245 -0.0015 0.4323 0.4181 3937TIP3 H128855 0.847 6.234 7.267 -0.4509 1.4033 2.6864 3937TIP3 H228856 0.907 6.361 7.323 2.1280 1.6821 -0.3935 3938TIP3 OH228857 1.804 3.834 7.211 -0.1834 0.0338 -0.1290 3938TIP3 H128858 1.854 3.912 7.186 1.4528 -1.0969 -0.5608 3938TIP3 H228859 1.853 3.797 7.284 0.7054 -2.0790 -1.6860 3939TIP3 OH228860 0.817 6.062 6.080 0.1025 -0.1060 0.1009 3939TIP3 H128861 0.819 6.001 6.006 -1.3782 1.2154 -1.1115 3939TIP3 H228862 0.909 6.074 6.104 0.7315 0.1418 -2.1793 3940TIP3 OH228863 4.444 1.520 1.570 0.6159 0.4906 0.3824 3940TIP3 H128864 4.391 1.521 1.649 1.8315 0.3382 1.2197 3940TIP3 H228865 4.405 1.452 1.515 0.8333 -0.6493 1.6042 3941TIP3 OH228866 6.150 0.548 7.415 -0.1413 0.0022 1.2851 3941TIP3 H128867 6.086 0.613 7.446 -0.7876 1.0743 -1.8820 3941TIP3 H228868 6.227 0.600 7.393 -0.0275 -0.5376 0.3595 3942TIP3 OH228869 4.655 4.581 7.201 0.1336 -0.4175 -0.0769 3942TIP3 H128870 4.638 4.554 7.292 -0.1672 -0.0243 -0.0129 3942TIP3 H228871 4.707 4.661 7.209 -0.9158 0.3059 -0.2203 3943TIP3 OH228872 4.573 5.945 5.857 0.1953 0.4370 -0.0941 3943TIP3 H128873 4.514 6.020 5.847 0.4915 0.5827 -0.7723 3943TIP3 H228874 4.534 5.876 5.803 -0.1520 0.0412 0.6357 3944TIP3 OH228875 4.404 6.109 7.032 0.0731 -0.2248 -0.4328 3944TIP3 H128876 4.497 6.089 7.022 0.6700 1.9284 0.1950 3944TIP3 H228877 4.378 6.063 7.111 1.2425 0.9165 0.6737 3945TIP3 OH228878 4.719 3.977 6.539 0.6147 0.1913 -0.0532 3945TIP3 H128879 4.684 4.061 6.511 2.5517 0.8800 -0.5526 3945TIP3 H228880 4.813 3.985 6.528 1.0719 -1.2236 2.1531 3946TIP3 OH228881 3.324 0.880 6.520 -0.1495 -0.4302 0.1718 3946TIP3 H128882 3.346 0.967 6.487 0.9187 -0.7265 0.0970 3946TIP3 H228883 3.347 0.883 6.613 1.3348 -1.1103 -0.1588 3947TIP3 OH228884 2.016 0.925 0.195 0.2033 -0.6259 -0.0192 3947TIP3 H128885 1.992 0.854 0.255 -1.0460 -0.6895 -0.5730 3947TIP3 H228886 2.006 1.005 0.248 -0.8878 -0.6827 -0.1188 3948TIP3 OH228887 2.422 2.358 7.301 -0.0639 0.0349 -0.2613 3948TIP3 H128888 2.468 2.414 7.364 -0.7398 -0.2372 0.4945 3948TIP3 H228889 2.341 2.405 7.281 -0.2976 -0.3277 -0.1809 3949TIP3 OH228890 4.169 5.364 6.793 -0.2559 -0.5551 0.2269 3949TIP3 H128891 4.217 5.311 6.729 -0.4546 0.3435 -0.6941 3949TIP3 H228892 4.079 5.365 6.760 -0.1737 0.6828 -0.0099 3950TIP3 OH228893 6.288 0.374 1.694 0.3591 0.3033 -0.0882 3950TIP3 H128894 6.236 0.383 1.614 0.1762 -1.0884 -0.1449 3950TIP3 H228895 6.242 0.428 1.758 -0.3801 0.1956 -0.5146 3951TIP3 OH228896 2.901 3.926 1.529 -0.4669 0.2862 -0.0630 3951TIP3 H128897 2.882 3.893 1.441 1.4273 -1.1028 -0.0099 3951TIP3 H228898 2.899 3.848 1.584 1.1780 0.6887 0.6032 3952TIP3 OH228899 3.358 6.220 0.213 0.0554 -0.0400 0.1064 3952TIP3 H128900 3.391 6.212 0.124 1.2825 1.8252 0.3376 3952TIP3 H228901 3.427 6.182 0.268 -0.8124 -1.4266 0.2664 3953TIP3 OH228902 6.467 6.410 6.672 -0.2872 0.0374 -0.2288 3953TIP3 H128903 6.398 6.476 6.680 0.7685 1.0537 0.9014 3953TIP3 H228904 0.032 6.439 6.599 -0.5993 -0.3180 -0.6003 3954TIP3 OH228905 2.134 3.317 1.813 -0.5248 -0.2254 -0.6504 3954TIP3 H128906 2.075 3.321 1.888 -1.0995 0.5032 -1.1202 3954TIP3 H228907 2.130 3.226 1.784 -1.0545 -0.2940 -0.3842 3955TIP3 OH228908 6.301 4.181 1.464 -0.1255 -0.3827 0.6484 3955TIP3 H128909 6.396 4.194 1.466 -0.2312 0.5707 0.1876 3955TIP3 H228910 6.286 4.106 1.520 1.0957 -1.7084 -0.6917 3956TIP3 OH228911 2.439 3.318 7.002 -0.2563 0.3294 0.1230 3956TIP3 H128912 2.384 3.242 7.020 -2.0441 0.8789 -2.3577 3956TIP3 H228913 2.389 3.392 7.038 -0.7269 0.7210 -1.2451 3957TIP3 OH228914 4.091 2.864 6.596 -0.1873 -0.2048 -0.3765 3957TIP3 H128915 4.064 2.863 6.688 0.8458 -2.1923 -0.0534 3957TIP3 H228916 4.040 2.794 6.555 0.7080 -0.5776 -0.8870 3958TIP3 OH228917 5.648 3.217 1.662 -0.2039 0.2911 -0.4489 3958TIP3 H128918 5.555 3.229 1.643 -0.7486 0.0248 1.7003 3958TIP3 H228919 5.649 3.181 1.751 1.9770 0.9114 -0.1642 3959TIP3 OH228920 0.221 6.147 1.530 0.0145 0.2025 0.4268 3959TIP3 H128921 0.250 6.059 1.552 -0.7306 -0.4745 -1.1668 3959TIP3 H228922 0.162 6.171 1.602 1.0740 -0.1236 1.4400 3960TIP3 OH228923 3.811 0.457 7.108 0.3577 0.0464 0.0766 3960TIP3 H128924 3.881 0.491 7.053 0.4494 0.1766 0.2725 3960TIP3 H228925 3.787 0.373 7.068 -1.0348 1.0826 -1.4019 3961TIP3 OH228926 1.361 0.850 6.080 -0.3046 0.3299 0.1552 3961TIP3 H128927 1.361 0.800 5.998 -0.8463 1.7467 -0.7417 3961TIP3 H228928 1.390 0.937 6.055 0.6208 0.4988 1.6911 3962TIP3 OH228929 0.622 5.052 0.784 -0.6178 -0.2094 -0.4305 3962TIP3 H128930 0.664 4.972 0.815 -0.9448 -0.8486 -1.5582 3962TIP3 H228931 0.532 5.047 0.817 -0.3042 0.3038 0.5237 3963TIP3 OH228932 2.759 3.680 6.228 0.7001 0.0958 0.0169 3963TIP3 H128933 2.769 3.757 6.284 0.5059 0.4874 -0.4835 3963TIP3 H228934 2.667 3.680 6.202 -0.0420 -1.8518 2.2247 3964TIP3 OH228935 5.544 2.763 0.693 -0.1135 -0.0107 -0.3373 3964TIP3 H128936 5.566 2.824 0.763 -1.9939 1.4913 -0.9500 3964TIP3 H228937 5.623 2.757 0.640 0.4111 1.1383 0.2878 3965TIP3 OH228938 3.135 4.849 7.441 -0.1722 0.4771 -0.3255 3965TIP3 H128939 3.129 4.904 7.520 0.0627 0.0966 -0.0388 3965TIP3 H228940 3.139 4.760 7.475 3.9970 0.4290 -0.5034 3966TIP3 OH228941 1.931 5.744 6.601 0.3300 0.0498 0.6653 3966TIP3 H128942 1.932 5.836 6.574 1.1771 -0.1170 0.0849 3966TIP3 H228943 1.908 5.747 6.693 -0.8342 0.7626 0.3710 3967TIP3 OH228944 5.348 3.647 7.012 0.5031 0.1457 0.0801 3967TIP3 H128945 5.383 3.674 7.097 0.4998 -0.2451 0.2093 3967TIP3 H228946 5.341 3.728 6.962 -0.7708 0.5820 0.9197 3968TIP3 OH228947 4.196 2.175 6.503 0.1991 0.3638 -0.0788 3968TIP3 H128948 4.275 2.150 6.551 -1.2696 -1.5959 1.5053 3968TIP3 H228949 4.182 2.103 6.441 -1.3931 -0.4000 1.0872 3969TIP3 OH228950 5.689 3.547 1.109 -0.0940 -0.2958 -0.2173 3969TIP3 H128951 5.705 3.538 1.203 0.0370 0.7331 -0.1257 3969TIP3 H228952 5.608 3.598 1.104 -0.7470 -1.3415 -0.6754 3970TIP3 OH228953 2.368 2.807 7.512 -0.9604 -0.3562 0.0959 3970TIP3 H128954 2.426 2.864 7.461 0.3771 -2.0663 -0.4024 3970TIP3 H228955 2.312 2.867 0.036 0.4322 1.3753 -0.3317 3971TIP3 OH228956 6.159 6.389 7.308 0.0907 0.0720 0.7438 3971TIP3 H128957 6.182 6.371 7.399 0.2141 0.6357 0.8294 3971TIP3 H228958 6.066 6.410 7.311 0.1546 0.3567 0.7835 3972TIP3 OH228959 3.015 6.114 6.975 -0.1848 -0.0604 0.5530 3972TIP3 H128960 2.935 6.091 6.929 0.0131 -0.3730 0.3591 3972TIP3 H228961 2.987 6.175 7.043 -0.4847 0.3639 0.0532 3973TIP3 OH228962 5.414 6.175 5.365 0.0394 0.3460 -0.4157 3973TIP3 H128963 5.357 6.209 5.296 -0.1520 -0.6533 -0.7711 3973TIP3 H228964 5.397 6.081 5.366 0.2451 0.3029 0.8169 3974TIP3 OH228965 1.288 4.719 6.244 0.6516 -0.4748 0.8091 3974TIP3 H128966 1.253 4.705 6.157 -0.9730 -1.1373 1.5339 3974TIP3 H228967 1.329 4.636 6.267 2.9640 0.3450 -0.0972 3975TIP3 OH228968 4.739 3.782 1.200 -0.0514 0.3362 0.0987 3975TIP3 H128969 4.805 3.713 1.207 -1.2831 -0.7644 5.6911 3975TIP3 H228970 4.785 3.861 1.228 -0.3280 0.1030 1.3035 3976TIP3 OH228971 1.449 6.003 5.104 0.2157 -0.5036 0.0576 3976TIP3 H128972 1.533 5.992 5.060 -0.0636 -1.0520 -0.3534 3976TIP3 H228973 1.384 5.974 5.040 -0.3893 1.0812 -0.0787 3977TIP3 OH228974 4.569 3.431 6.513 0.0146 0.2611 -0.3150 3977TIP3 H128975 4.608 3.450 6.428 1.3432 -1.2283 -0.0892 3977TIP3 H228976 4.480 3.402 6.493 0.8860 -1.8660 -1.4292 3978TIP3 OH228977 2.169 3.271 7.441 0.1297 0.4832 0.1325 3978TIP3 H128978 2.093 3.314 7.481 -0.3163 1.8099 -1.9691 3978TIP3 H228979 2.239 3.335 7.448 0.4896 0.0830 0.2203 3979TIP3 OH228980 6.016 1.718 6.237 0.2996 -0.5469 0.0227 3979TIP3 H128981 6.014 1.750 6.147 3.2848 -0.5434 -0.1189 3979TIP3 H228982 6.086 1.653 6.239 0.1731 -0.7176 2.2972 3980TIP3 OH228983 0.733 5.916 1.471 -0.1500 0.5243 0.1881 3980TIP3 H128984 0.757 5.827 1.444 1.4401 1.0324 -0.1644 3980TIP3 H228985 0.789 5.973 1.419 -2.2104 1.8459 -0.7334 3981TIP3 OH228986 3.006 4.452 7.098 0.3915 -0.3233 0.1747 3981TIP3 H128987 3.040 4.498 7.174 -1.4871 0.5667 0.5469 3981TIP3 H228988 2.973 4.521 7.040 -2.1092 -1.0939 0.5508 3982TIP3 OH228989 0.634 5.242 0.567 -0.4245 0.0094 -0.2570 3982TIP3 H128990 0.543 5.228 0.543 -1.1537 2.2736 0.9910 3982TIP3 H228991 0.643 5.202 0.653 -0.5753 0.8425 0.1503 3983TIP3 OH228992 0.764 4.834 1.200 -0.1131 0.1450 0.0708 3983TIP3 H128993 0.854 4.866 1.200 0.2445 -0.8083 0.3509 3983TIP3 H228994 0.767 4.754 1.147 -0.2206 -1.3568 2.1989 3984TIP3 OH228995 5.907 0.148 6.333 -0.7725 0.2217 -0.2024 3984TIP3 H128996 5.963 0.202 6.277 -0.6572 -0.3244 -0.6303 3984TIP3 H228997 5.910 0.061 6.292 0.3523 -0.5238 1.3627 3985TIP3 OH228998 4.711 4.010 7.053 0.4051 0.1302 0.3512 3985TIP3 H128999 4.802 4.038 7.065 0.7455 -1.0204 0.5637 3985TIP3 H229000 4.718 3.919 7.025 -0.6712 0.2518 -0.3507 3986TIP3 OH229001 1.210 1.361 0.678 -0.3975 0.7774 -0.4314 3986TIP3 H129002 1.208 1.323 0.590 0.8215 -1.3673 0.3822 3986TIP3 H229003 1.164 1.445 0.669 -2.3242 -0.3827 -2.6076 3987TIP3 OH229004 0.909 6.275 0.477 0.1842 -0.7813 -0.1561 3987TIP3 H129005 0.880 6.229 0.398 1.2492 0.3231 -1.2348 3987TIP3 H229006 0.962 6.210 0.524 0.7282 -1.0280 -1.0859 3988TIP3 OH229007 3.461 1.633 1.059 -0.1013 0.1742 0.3740 3988TIP3 H129008 3.556 1.629 1.066 -0.1289 1.0341 1.5193 3988TIP3 H229009 3.434 1.694 1.129 -1.6028 -1.2255 1.0747 3989TIP3 OH229010 4.183 2.736 5.356 -0.3385 -0.4717 -0.8340 3989TIP3 H129011 4.278 2.741 5.343 -0.0986 0.0988 0.8637 3989TIP3 H229012 4.155 2.827 5.359 -0.8961 -0.6353 -1.0671 3990TIP3 OH229013 3.657 3.642 0.005 -0.1549 0.1227 0.2413 3990TIP3 H129014 3.622 3.555 7.511 2.7860 -1.0789 -0.1525 3990TIP3 H229015 3.693 3.635 0.094 0.1091 0.9201 0.2055 3991TIP3 OH229016 3.676 3.367 0.151 -0.3627 0.6033 -0.3618 3991TIP3 H129017 3.682 3.288 0.205 2.9066 0.2635 -1.0519 3991TIP3 H229018 3.648 3.435 0.212 -0.9233 -0.5973 0.7867 3992TIP3 OH229019 1.373 3.144 1.565 -0.0763 -0.3822 0.4630 3992TIP3 H129020 1.337 3.061 1.597 -0.2192 -0.1219 0.9887 3992TIP3 H229021 1.386 3.197 1.644 2.2846 -0.7769 0.4047 3993TIP3 OH229022 2.230 3.835 6.910 -0.0374 1.0125 -0.2817 3993TIP3 H129023 2.266 3.775 6.844 -1.0361 1.5171 -1.3261 3993TIP3 H229024 2.136 3.837 6.891 0.0018 3.1061 -0.4741 3994TIP3 OH229025 5.697 4.681 1.306 -0.3284 -0.2764 -0.1110 3994TIP3 H129026 5.628 4.719 1.252 -0.8339 -1.0129 0.0029 3994TIP3 H229027 5.681 4.587 1.302 0.6862 -0.4565 -0.1007 3995TIP3 OH229028 2.717 3.291 7.044 -0.7368 0.1377 -0.0940 3995TIP3 H129029 2.753 3.227 6.982 0.7427 1.5093 -0.7169 3995TIP3 H229030 2.625 3.297 7.021 -0.7906 -1.3387 -0.3834 3996TIP3 OH229031 2.281 5.147 6.485 0.3241 0.5758 0.2091 3996TIP3 H129032 2.330 5.074 6.448 0.7231 0.2607 1.2959 3996TIP3 H229033 2.229 5.106 6.556 0.4854 1.3256 0.7711 3997TIP3 OH229034 0.239 3.214 5.805 -0.3119 -0.4980 -0.0649 3997TIP3 H129035 0.200 3.257 5.729 -2.1137 -1.6788 0.1327 3997TIP3 H229036 0.224 3.120 5.790 0.6647 -0.8489 1.0236 3998TIP3 OH229037 2.582 0.702 1.812 0.1489 0.4022 -0.3263 3998TIP3 H129038 2.534 0.630 1.773 -1.0827 1.3346 -0.5993 3998TIP3 H229039 2.620 0.666 1.892 1.8979 -1.2722 -1.8234 3999TIP3 OH229040 2.944 1.967 1.572 -0.3717 0.6161 0.5243 3999TIP3 H129041 2.921 1.900 1.636 1.1368 -0.2588 0.1893 3999TIP3 H229042 2.971 2.042 1.625 2.3926 -0.6172 1.0260 4000TIP3 OH229043 4.803 1.713 7.322 0.4570 -0.3300 -0.3777 4000TIP3 H129044 4.745 1.764 7.266 0.7119 1.3839 0.8444 4000TIP3 H229045 4.871 1.681 7.264 -0.7288 -0.8663 -1.5085 4001TIP3 OH229046 3.370 5.250 7.285 0.9345 0.1412 -0.2494 4001TIP3 H129047 3.335 5.289 7.205 0.5498 0.0431 -0.1330 4001TIP3 H229048 3.295 5.205 7.324 0.1738 2.9959 1.9241 4002TIP3 OH229049 1.825 4.700 5.985 -0.2604 -0.1195 0.0568 4002TIP3 H129050 1.757 4.642 5.950 -0.6757 1.8401 -2.7262 4002TIP3 H229051 1.793 4.726 6.071 -1.4733 -1.6880 0.1183 4003TIP3 OH229052 1.140 2.268 0.427 0.1712 -0.5742 -0.3326 4003TIP3 H129053 1.158 2.181 0.390 0.8604 -0.2735 -0.7202 4003TIP3 H229054 1.189 2.270 0.509 -0.5445 -0.8656 0.1115 4004TIP3 OH229055 0.051 1.615 6.460 0.0024 -0.2120 -0.1729 4004TIP3 H129056 0.041 1.706 6.488 1.5501 -0.6774 2.2415 4004TIP3 H229057 6.462 1.570 6.492 -0.7104 0.2034 -1.2733 4005TIP3 OH229058 3.489 2.900 6.372 0.5132 -0.3864 -0.0889 4005TIP3 H129059 3.491 2.970 6.306 -1.4947 -1.7156 -1.6631 4005TIP3 H229060 3.582 2.884 6.391 1.1136 0.9564 -1.5964 4006TIP3 OH229061 4.751 3.644 6.595 0.9535 -0.1263 -0.3217 4006TIP3 H129062 4.712 3.705 6.658 -0.4811 -0.2007 -1.0851 4006TIP3 H229063 4.684 3.576 6.584 1.3825 -0.3815 -1.5301 4007TIP3 OH229064 2.564 4.998 6.004 0.3281 -0.3804 -0.0347 4007TIP3 H129065 2.572 4.929 5.939 2.0481 -0.8861 0.6454 4007TIP3 H229066 2.597 4.959 6.085 0.9851 1.0915 0.4585 4008TIP3 OH229067 4.828 4.327 6.147 0.1772 0.5786 -0.0722 4008TIP3 H129068 4.792 4.239 6.139 1.5327 0.1467 -2.3319 4008TIP3 H229069 4.871 4.327 6.232 -1.7895 -0.1230 0.9932 4009TIP3 OH229070 0.841 5.087 6.375 -0.3202 -0.1096 -0.4018 4009TIP3 H129071 0.906 5.042 6.321 1.7720 0.1550 1.7049 4009TIP3 H229072 0.837 5.175 6.340 2.2511 0.5556 0.7235 4010TIP3 OH229073 0.060 1.727 0.627 0.4513 0.0555 0.6293 4010TIP3 H129074 0.021 1.655 0.577 0.3556 -1.2078 2.4473 4010TIP3 H229075 0.026 1.806 0.586 -0.2675 -0.9364 -0.7672 4011TIP3 OH229076 2.149 3.393 5.502 0.3508 -0.2535 -0.2576 4011TIP3 H129077 2.218 3.340 5.462 2.4304 1.9125 0.2460 4011TIP3 H229078 2.144 3.470 5.446 -1.3802 -0.1405 0.0083 4012TIP3 OH229079 5.835 0.308 0.343 0.1361 -0.2581 0.0432 4012TIP3 H129080 5.770 0.269 0.401 1.9787 -1.0161 1.7167 4012TIP3 H229081 5.900 0.348 0.402 1.3655 0.1760 -1.5193 4013TIP3 OH229082 4.157 2.329 1.553 0.5228 0.5416 0.3776 4013TIP3 H129083 4.200 2.362 1.631 -0.9646 -0.1711 1.5475 4013TIP3 H229084 4.069 2.367 1.555 0.5697 0.8175 -1.1721 4014TIP3 OH229085 1.758 2.723 2.148 -0.8002 -0.4173 0.2451 4014TIP3 H129086 1.786 2.771 2.226 1.6487 -0.7903 -0.3281 4014TIP3 H229087 1.770 2.785 2.076 -0.4444 -0.9400 -0.1506 4015TIP3 OH229088 2.178 1.801 0.559 0.2037 -0.2385 -0.3850 4015TIP3 H129089 2.096 1.835 0.596 0.9889 0.3813 0.8779 4015TIP3 H229090 2.193 1.855 0.481 -0.9788 -0.8925 -1.0951 4016TIP3 OH229091 3.133 5.414 6.627 1.0886 -0.2903 0.5165 4016TIP3 H129092 3.190 5.368 6.566 0.9511 -0.9384 0.8640 4016TIP3 H229093 3.152 5.506 6.613 0.2851 -0.3525 -1.2810 4017TIP3 OH229094 3.724 1.647 1.787 -0.3854 0.0673 0.1918 4017TIP3 H129095 3.655 1.605 1.735 -0.4513 0.7565 -0.2815 4017TIP3 H229096 3.756 1.719 1.733 0.4699 -0.0213 0.5532 4018TIP3 OH229097 4.900 3.242 1.408 -0.2020 0.0524 0.0274 4018TIP3 H129098 4.892 3.296 1.487 0.0431 -0.7681 0.6329 4018TIP3 H229099 4.855 3.161 1.431 -1.4984 0.3907 -1.2507 4019TIP3 OH229100 4.908 0.678 6.917 0.2367 -0.1722 0.3523 4019TIP3 H129101 4.828 0.661 6.868 -1.0309 0.2856 2.1531 4019TIP3 H229102 4.973 0.700 6.851 -1.3765 0.3968 -1.1044 4020TIP3 OH229103 5.997 5.133 7.062 -0.4509 -0.2383 -0.4823 4020TIP3 H129104 5.941 5.073 7.111 0.6094 1.5732 3.2825 4020TIP3 H229105 6.072 5.079 7.036 -1.0111 -1.2586 -0.0324 4021TIP3 OH229106 0.721 6.405 6.471 -0.0144 0.1707 0.2194 4021TIP3 H129107 0.739 6.436 6.382 0.3292 -1.0030 -0.1320 4021TIP3 H229108 0.806 6.411 6.516 -0.2190 0.9011 0.5216 4022TIP3 OH229109 1.064 2.679 6.745 1.0287 0.1250 0.1424 4022TIP3 H129110 1.150 2.680 6.703 1.3864 0.7992 0.8645 4022TIP3 H229111 1.083 2.669 6.839 0.2902 -0.3707 0.2469 4023TIP3 OH229112 2.680 0.052 0.336 -0.2839 -0.5667 0.1229 4023TIP3 H129113 2.755 0.092 0.379 -0.0359 -0.9098 0.0141 4023TIP3 H229114 2.706 0.042 0.245 -1.9289 3.0280 -0.9290 4024TIP3 OH229115 5.769 4.624 7.185 0.0384 0.0816 -0.0147 4024TIP3 H129116 5.738 4.660 7.102 -1.2493 0.0429 0.4147 4024TIP3 H229117 5.703 4.652 7.249 1.3160 0.6295 1.1186 4025TIP3 OH229118 3.140 5.986 0.610 -0.2331 0.6027 0.1218 4025TIP3 H129119 3.150 5.966 0.703 -1.2458 1.6329 0.4699 4025TIP3 H229120 3.128 6.081 0.607 0.1737 0.6330 -1.1031 4026TIP3 OH229121 6.232 6.287 6.803 0.0609 -0.1203 -0.1779 4026TIP3 H129122 6.310 6.336 6.778 -2.0969 2.9450 -1.6143 4026TIP3 H229123 6.219 6.307 6.896 2.0451 -2.4230 0.6772 4027TIP3 OH229124 5.704 5.935 0.144 -0.2783 0.2108 0.1567 4027TIP3 H129125 5.648 5.862 0.119 -0.0583 0.2661 -0.5063 4027TIP3 H229126 5.716 5.986 0.064 0.0206 0.6738 0.4850 4028TIP3 OH229127 4.866 2.442 6.826 -0.0590 0.1451 0.3137 4028TIP3 H129128 4.860 2.347 6.832 2.1503 0.0115 1.6935 4028TIP3 H229129 4.830 2.474 6.909 0.4113 0.4117 0.4223 4029TIP3 OH229130 0.351 3.476 0.540 -0.3811 0.2304 -0.8802 4029TIP3 H129131 0.339 3.542 0.472 -0.0190 0.7634 -0.4435 4029TIP3 H229132 0.443 3.487 0.566 -0.6070 0.2580 -0.0853 4030TIP3 OH229133 5.132 1.012 1.253 0.3885 -0.2090 -0.0167 4030TIP3 H129134 5.116 1.038 1.344 0.9589 -1.1444 0.3713 4030TIP3 H229135 5.076 0.935 1.240 -0.3790 0.4555 -0.7615 4031TIP3 OH229136 5.816 4.318 6.823 -0.1293 0.2248 -0.5040 4031TIP3 H129137 5.905 4.340 6.850 0.4386 -1.5378 -0.8302 4031TIP3 H229138 5.771 4.297 6.905 0.0928 -0.0494 -0.4539 4032TIP3 OH229139 5.090 2.184 7.359 0.1301 0.1360 -0.1535 4032TIP3 H129140 4.998 2.161 7.349 0.1117 0.9031 -2.1665 4032TIP3 H229141 5.091 2.279 7.364 0.8903 0.2454 -1.7021 4033TIP3 OH229142 3.817 6.232 6.759 0.2236 -0.5959 0.1488 4033TIP3 H129143 3.898 6.271 6.791 -0.6171 1.0581 0.4336 4033TIP3 H229144 3.802 6.275 6.674 0.1458 -1.6124 -0.3620 4034TIP3 OH229145 5.439 1.434 5.949 0.0757 0.2227 0.0991 4034TIP3 H129146 5.388 1.353 5.945 -2.1464 1.5039 0.4307 4034TIP3 H229147 5.449 1.461 5.858 -1.6608 0.9688 0.0938 4035TIP3 OH229148 2.894 5.208 6.139 -0.1884 0.3627 -0.0613 4035TIP3 H129149 2.824 5.221 6.075 0.2079 -0.5446 -0.7006 4035TIP3 H229150 2.893 5.114 6.158 1.8359 0.0111 -1.2980 4036TIP3 OH229151 0.686 1.042 1.156 -0.5873 -0.4157 -0.2770 4036TIP3 H129152 0.625 1.040 1.229 -0.7178 0.1647 -0.3648 4036TIP3 H229153 0.769 1.071 1.194 -0.6452 -0.1508 -0.3542 4037TIP3 OH229154 2.404 2.245 6.867 0.5732 0.4436 0.3868 4037TIP3 H129155 2.422 2.153 6.845 1.0089 0.5323 0.3621 4037TIP3 H229156 2.334 2.240 6.932 -0.6657 0.1781 -0.9300 4038TIP3 OH229157 2.655 3.694 0.406 -0.0608 0.6301 -0.1816 4038TIP3 H129158 2.616 3.699 0.319 -2.4388 1.3991 0.8529 4038TIP3 H229159 2.648 3.783 0.441 0.6990 0.2987 0.8666 4039TIP3 OH229160 4.261 5.302 7.445 -0.6518 -0.6257 0.1694 4039TIP3 H129161 4.327 5.238 7.419 -0.9226 -0.1197 -1.9440 4039TIP3 H229162 4.184 5.280 7.393 -0.2636 2.3065 -1.8843 4040TIP3 OH229163 3.467 6.384 6.888 0.1529 -0.2884 0.1884 4040TIP3 H129164 3.519 6.331 6.948 0.6822 -0.3579 -0.3190 4040TIP3 H229165 3.376 6.360 6.905 0.2791 -0.1296 1.1266 4041TIP3 OH229166 2.425 0.617 1.190 -0.3397 0.6014 -0.1150 4041TIP3 H129167 2.450 0.710 1.191 1.9327 0.0779 -0.7777 4041TIP3 H229168 2.429 0.590 1.282 0.3752 0.8594 -0.0620 4042TIP3 OH229169 4.955 3.157 1.699 0.0083 -0.2460 0.4372 4042TIP3 H129170 4.905 3.162 1.780 0.2257 -1.9675 0.7117 4042TIP3 H229171 4.896 3.113 1.637 0.0411 0.5672 -0.1899 4043TIP3 OH229172 1.027 4.887 5.931 -0.8846 0.3858 -1.0874 4043TIP3 H129173 1.111 4.884 5.884 -0.2247 1.1943 -0.0229 4043TIP3 H229174 1.011 4.796 5.957 -0.9534 0.0333 -2.3181 4044TIP3 OH229175 3.202 4.287 5.451 -0.5464 0.4012 0.0909 4044TIP3 H129176 3.268 4.218 5.445 -0.3068 0.4572 1.6823 4044TIP3 H229177 3.132 4.259 5.392 -0.3991 -1.1411 0.6156 4045TIP3 OH229178 4.159 2.060 0.129 0.4289 0.1409 0.5944 4045TIP3 H129179 4.105 1.983 0.146 0.1937 0.2672 0.4366 4045TIP3 H229180 4.131 2.090 0.042 0.5913 0.3433 0.6101 4046TIP3 OH229181 3.686 4.391 0.578 0.3354 -0.0419 -0.2559 4046TIP3 H129182 3.645 4.333 0.642 1.6324 -0.1907 0.4761 4046TIP3 H229183 3.709 4.334 0.504 -2.3695 0.3598 -1.5080 4047TIP3 OH229184 2.437 0.764 6.327 -0.1961 -0.0867 -0.4085 4047TIP3 H129185 2.464 0.842 6.375 -0.3378 -0.1991 -0.1453 4047TIP3 H229186 2.516 0.710 6.322 -0.4209 -0.5399 0.6008 4048TIP3 OH229187 1.075 5.219 5.707 -0.0779 0.1739 0.5143 4048TIP3 H129188 1.043 5.295 5.658 -0.2937 -0.1811 0.0982 4048TIP3 H229189 1.153 5.191 5.660 1.3290 1.4937 1.9514 4049TIP3 OH229190 0.529 2.278 0.257 -0.6857 -0.4897 -0.1978 4049TIP3 H129191 0.461 2.344 0.266 0.6810 0.9342 0.0641 4049TIP3 H229192 0.548 2.250 0.347 -1.1992 -1.2114 -0.3003 4050TIP3 OH229193 5.348 2.422 6.121 0.1920 -0.3679 -0.2166 4050TIP3 H129194 5.405 2.345 6.120 -0.0710 -0.5738 0.3595 4050TIP3 H229195 5.261 2.387 6.140 -0.0040 0.0266 -0.3820 4051TIP3 OH229196 4.966 1.647 6.182 0.2424 -0.0743 -0.1546 4051TIP3 H129197 4.914 1.577 6.141 -2.0095 0.7763 1.0314 4051TIP3 H229198 4.924 1.728 6.153 1.2120 0.6735 0.4954 4052TIP3 OH229199 5.307 1.911 6.404 -0.5305 -0.5095 -0.0318 4052TIP3 H129200 5.317 2.006 6.404 -1.7785 -0.3589 0.0372 4052TIP3 H229201 5.273 1.890 6.317 0.7861 -1.0336 -0.4395 4053TIP3 OH229202 3.064 2.035 0.911 0.1643 -0.6141 -0.4791 4053TIP3 H129203 3.107 2.029 0.996 0.0055 -0.0268 -0.3568 4053TIP3 H229204 3.065 1.945 0.877 2.4588 -0.4622 -0.9571 4054TIP3 OH229205 4.041 0.467 6.619 0.0133 -0.2414 -0.1339 4054TIP3 H129206 3.947 0.477 6.605 -0.3899 -0.1692 2.2076 4054TIP3 H229207 4.074 0.557 6.622 -0.1241 -0.2052 0.5309 4055TIP3 OH229208 2.131 4.940 7.257 -0.0153 -0.4815 -0.1787 4055TIP3 H129209 2.136 5.023 7.210 -1.4110 -1.0870 -1.4735 4055TIP3 H229210 2.047 4.944 7.303 -1.5075 -2.2455 -2.5159 4056TIP3 OH229211 3.064 1.190 6.534 -0.2163 0.1850 0.2883 4056TIP3 H129212 3.047 1.190 6.440 0.3999 -0.9556 0.1538 4056TIP3 H229213 3.028 1.273 6.565 -2.5869 -0.4521 -0.5397 4057TIP3 OH229214 4.569 3.642 0.577 -0.4728 -0.2360 0.0959 4057TIP3 H129215 4.618 3.634 0.496 -1.9255 0.8160 -0.9450 4057TIP3 H229216 4.572 3.736 0.597 -2.6023 -0.0297 -0.3896 4058TIP3 OH229217 4.204 4.046 1.641 -0.5425 0.1301 -0.3010 4058TIP3 H129218 4.220 4.091 1.724 0.5363 -0.9016 0.0807 4058TIP3 H229219 4.112 4.021 1.644 -0.6757 0.6575 0.2926 4059TIP3 OH229220 4.014 1.027 6.585 -0.2056 0.2394 -0.7138 4059TIP3 H129221 4.092 0.980 6.616 -0.8339 0.7127 1.8129 4059TIP3 H229222 3.948 1.011 6.653 -1.9094 0.9678 -2.1117 4060TIP3 OH229223 1.001 5.741 1.259 0.4332 0.0965 0.2518 4060TIP3 H129224 0.961 5.814 1.211 -1.2350 -0.4654 0.7252 4060TIP3 H229225 0.928 5.698 1.303 1.2957 -2.1084 -0.3120 4061TIP3 OH229226 5.445 4.808 6.495 0.5663 0.7863 0.0563 4061TIP3 H129227 5.507 4.868 6.454 0.1760 1.1021 -0.0763 4061TIP3 H229228 5.422 4.747 6.425 0.1877 1.0970 -0.0896 4062TIP3 OH229229 2.764 1.987 1.366 -0.8768 -0.1166 0.0748 4062TIP3 H129230 2.819 1.933 1.309 -0.8197 1.6886 -1.7047 4062TIP3 H229231 2.810 1.989 1.449 0.5750 -0.5027 -0.6830 4063TIP3 OH229232 1.150 2.895 0.249 0.2375 0.0221 0.2209 4063TIP3 H129233 1.216 2.963 0.230 1.2653 -0.8948 0.4216 4063TIP3 H229234 1.068 2.944 0.261 1.1213 1.3206 1.2545 4064TIP3 OH229235 5.245 4.378 7.140 0.5099 0.0450 -0.6050 4064TIP3 H129236 5.277 4.338 7.221 -0.6165 -0.1703 -0.2569 4064TIP3 H229237 5.323 4.418 7.102 0.7838 1.5161 1.3536 4065TIP3 OH229238 4.820 1.693 1.279 -0.0820 0.2810 -0.5557 4065TIP3 H129239 4.731 1.715 1.307 -0.2007 -1.5678 0.6702 4065TIP3 H229240 4.876 1.726 1.349 0.2470 1.4467 -1.3283 4066TIP3 OH229241 3.062 4.130 1.608 -0.2219 0.0238 0.0965 4066TIP3 H129242 3.054 4.093 1.696 -0.3629 0.5350 0.3064 4066TIP3 H229243 3.060 4.055 1.549 1.7354 -0.5171 0.6181 4067TIP3 OH229244 4.758 6.100 0.825 0.2796 -1.3530 -0.4916 4067TIP3 H129245 4.834 6.156 0.812 -0.7782 0.6558 1.1624 4067TIP3 H229246 4.711 6.102 0.742 -0.5536 1.6930 -0.0644 4068TIP3 OH229247 5.456 5.299 6.381 -0.0407 0.1509 -0.0020 4068TIP3 H129248 5.449 5.354 6.303 1.6475 -0.9124 -0.9610 4068TIP3 H229249 5.550 5.297 6.400 0.0972 -2.9764 -0.5013 4069TIP3 OH229250 5.752 1.043 6.157 -1.1978 0.0754 0.1058 4069TIP3 H129251 5.660 1.020 6.141 -1.4764 0.5373 0.9890 4069TIP3 H229252 5.782 1.079 6.074 -1.3024 -1.6385 -0.7379 4070TIP3 OH229253 2.262 0.790 0.441 0.2895 -0.3949 0.3053 4070TIP3 H129254 2.202 0.762 0.373 0.2205 0.6701 -0.0887 4070TIP3 H229255 2.232 0.878 0.466 1.7300 0.2239 0.0079 4071TIP3 OH229256 5.443 0.969 5.507 0.0411 -0.2764 -0.0470 4071TIP3 H129257 5.496 0.949 5.584 -0.8978 0.6539 0.8743 4071TIP3 H229258 5.430 1.064 5.510 0.1933 -0.1779 -1.5012 4072TIP3 OH229259 0.480 4.203 0.629 0.3049 -0.5226 -0.4960 4072TIP3 H129260 0.492 4.296 0.650 0.4475 -0.1177 -2.2185 4072TIP3 H229261 0.449 4.202 0.538 1.2110 -2.1850 -0.8453 4073TIP3 OH229262 0.904 0.400 5.881 0.2307 0.2862 0.0360 4073TIP3 H129263 0.819 0.438 5.858 -0.1799 -0.2795 0.5919 4073TIP3 H229264 0.949 0.470 5.928 1.1474 1.5300 -2.5007 4074TIP3 OH229265 2.209 3.174 5.906 -0.3339 -0.3027 0.0384 4074TIP3 H129266 2.293 3.191 5.949 0.8609 -0.9100 -1.8982 4074TIP3 H229267 2.203 3.078 5.902 0.3153 -0.3242 -2.2805 4075TIP3 OH229268 0.172 3.683 1.201 -0.0261 0.1279 0.1377 4075TIP3 H129269 0.152 3.767 1.159 0.8176 -1.2229 -3.2728 4075TIP3 H229270 0.091 3.633 1.195 0.4396 -0.5217 -1.1952 4076TIP3 OH229271 3.140 3.710 6.948 -0.5946 -0.0010 0.1063 4076TIP3 H129272 3.221 3.667 6.977 -0.2967 1.0181 0.8529 4076TIP3 H229273 3.078 3.696 7.020 -0.5837 0.5620 0.2281 4077TIP3 OH229274 3.133 5.832 7.474 -0.0306 -0.0180 -0.3525 4077TIP3 H129275 3.188 5.907 7.452 -1.4733 0.9603 -0.7539 4077TIP3 H229276 3.066 5.867 0.008 -1.4165 -0.6977 -1.4429 4078TIP3 OH229277 2.596 2.435 6.102 0.0772 -0.3149 -0.4175 4078TIP3 H129278 2.613 2.382 6.024 -0.2980 0.0635 -0.7608 4078TIP3 H229279 2.501 2.433 6.112 0.0928 -0.0195 -0.2093 4079TIP3 OH229280 3.799 2.388 6.526 0.0935 -0.8800 -0.8914 4079TIP3 H129281 3.839 2.385 6.613 0.6658 2.5668 -0.9118 4079TIP3 H229282 3.872 2.397 6.466 -0.4466 1.3803 -1.2800 4080TIP3 OH229283 5.724 5.576 6.331 0.0301 -0.3890 -0.0803 4080TIP3 H129284 5.648 5.552 6.383 -0.0773 -0.5953 -0.3278 4080TIP3 H229285 5.792 5.515 6.359 0.2229 0.0566 0.4286 4081TIP3 OH229286 2.333 1.213 6.576 -0.1207 0.1589 0.1314 4081TIP3 H129287 2.291 1.174 6.653 2.8619 -0.1390 1.7770 4081TIP3 H229288 2.390 1.281 6.612 0.1538 1.1356 -2.0041 4082TIP3 OH229289 3.227 4.318 7.001 0.2501 0.2229 -0.0548 4082TIP3 H129290 3.150 4.345 7.052 -0.3945 -0.6090 -0.5555 4082TIP3 H229291 3.292 4.292 7.066 0.0787 0.8534 0.3755 4083TIP3 OH229292 3.299 5.659 0.820 -0.1803 -0.2493 0.4152 4083TIP3 H129293 3.287 5.658 0.725 -1.7047 1.3423 0.5239 4083TIP3 H229294 3.361 5.589 0.838 0.5590 -0.2381 -1.8103 4084TIP3 OH229295 3.528 6.473 5.562 -0.4264 -0.3100 0.3736 4084TIP3 H129296 3.611 0.026 5.582 -0.9971 0.4164 1.2998 4084TIP3 H229297 3.551 6.382 5.542 0.5622 -0.1693 0.8429 4085TIP3 OH229298 2.743 6.373 7.436 -0.3874 -0.9634 0.1781 4085TIP3 H129299 2.819 6.414 7.478 -1.1130 -1.2826 1.8910 4085TIP3 H229300 2.775 6.288 7.406 -0.0945 -1.1974 1.0979 4086TIP3 OH229301 2.100 0.986 6.679 -0.0853 -0.7407 0.1646 4086TIP3 H129302 2.156 1.039 6.737 -0.9207 -0.4933 0.7667 4086TIP3 H229303 2.056 0.925 6.738 -1.1967 -0.2671 -0.1528 4087TIP3 OH229304 0.827 1.428 7.298 -0.5958 0.0180 0.1870 4087TIP3 H129305 0.789 1.343 7.275 1.3237 -1.4651 2.1792 4087TIP3 H229306 0.782 1.454 7.378 0.8747 -0.6173 1.2519 4088TIP3 OH229307 1.523 2.121 6.459 -0.3231 0.3268 0.2599 4088TIP3 H129308 1.550 2.139 6.369 1.7903 0.4317 0.8394 4088TIP3 H229309 1.428 2.119 6.456 -0.3317 1.0555 -1.8287 4089TIP3 OH229310 4.302 4.943 6.674 -0.6179 -0.3762 0.0471 4089TIP3 H129311 4.260 5.025 6.647 -0.4400 -0.5978 -0.9135 4089TIP3 H229312 4.274 4.879 6.608 0.6740 -0.6858 -0.2146 4090TIP3 OH229313 4.209 1.070 1.038 -0.4185 -0.3153 -0.5460 4090TIP3 H129314 4.242 1.127 0.969 -1.1986 1.7597 0.6865 4090TIP3 H229315 4.254 0.987 1.025 1.6766 0.9316 -1.7496 4091TIP3 OH229316 5.120 3.166 5.725 -0.1534 -0.3857 0.0391 4091TIP3 H129317 5.212 3.160 5.750 -0.5176 1.7401 2.2822 4091TIP3 H229318 5.114 3.245 5.672 -0.9141 0.6003 1.5117 4092TIP3 OH229319 0.612 2.361 1.138 -0.0578 0.0967 -0.4043 4092TIP3 H129320 0.578 2.352 1.228 -0.4786 -2.1577 -0.7382 4092TIP3 H229321 0.681 2.426 1.146 -1.0176 1.0101 1.2835 4093TIP3 OH229322 3.345 6.158 7.451 -0.0574 -0.1655 -0.1002 4093TIP3 H129323 3.269 6.118 7.409 -0.7693 -0.8864 1.7626 4093TIP3 H229324 3.418 6.140 7.391 -1.1312 -0.5495 -1.3225 4094TIP3 OH229325 1.430 2.856 0.826 0.1256 -0.0428 0.0329 4094TIP3 H129326 1.519 2.829 0.803 -0.4541 -2.1083 0.0223 4094TIP3 H229327 1.412 2.811 0.909 -0.5312 1.2546 0.6337 4095TIP3 OH229328 3.666 3.276 1.326 -0.1722 0.3429 -0.5462 4095TIP3 H129329 3.744 3.242 1.281 -0.1308 -2.1267 1.1964 4095TIP3 H229330 3.686 3.267 1.419 -3.1867 -2.2757 0.0121 4096TIP3 OH229331 1.765 1.813 6.388 -0.0023 0.2249 -0.0421 4096TIP3 H129332 1.732 1.740 6.439 0.8659 0.2275 0.5552 4096TIP3 H229333 1.692 1.839 6.332 -0.5033 -0.7132 0.1592 4097TIP3 OH229334 4.187 1.732 1.607 0.1501 0.1701 0.2268 4097TIP3 H129335 4.164 1.696 1.522 0.2424 -0.5822 0.5104 4097TIP3 H229336 4.230 1.659 1.653 -0.1934 0.4666 1.0335 4098TIP3 OH229337 4.248 3.676 6.552 -0.3951 -0.6590 -0.0801 4098TIP3 H129338 4.307 3.619 6.503 -0.9815 -0.5201 -0.9694 4098TIP3 H229339 4.278 3.765 6.533 0.0981 -0.6333 0.7653 4099TIP3 OH229340 6.312 0.391 6.817 -0.1932 -0.2604 -0.2346 4099TIP3 H129341 6.254 0.458 6.853 1.6123 0.8304 0.8132 4099TIP3 H229342 6.360 0.358 6.893 -0.1485 -1.8529 -0.9264 4100TIP3 OH229343 3.438 3.919 5.194 0.1791 0.3668 -0.1336 4100TIP3 H129344 3.466 3.828 5.191 0.4887 0.3125 2.5505 4100TIP3 H229345 3.342 3.914 5.189 0.1859 -0.1351 0.1471 4101TIP3 OH229346 6.300 4.635 0.476 -0.1221 0.0009 0.4642 4101TIP3 H129347 6.393 4.649 0.460 -0.2352 0.5413 0.2415 4101TIP3 H229348 6.297 4.576 0.551 0.4002 -0.3059 0.2482 4102TIP3 OH229349 3.332 5.860 1.214 0.2945 -0.0959 -0.5642 4102TIP3 H129350 3.367 5.902 1.292 -1.2861 -0.2330 0.2547 4102TIP3 H229351 3.369 5.771 1.215 -2.4963 -1.4127 2.1323 4103TIP3 OH229352 0.620 4.877 1.728 -0.4076 0.3891 0.5981 4103TIP3 H129353 0.642 4.792 1.767 -0.6762 0.0839 0.1031 4103TIP3 H229354 0.634 4.864 1.634 0.8196 1.3021 0.6407 4104TIP3 OH229355 2.762 3.158 1.015 -0.2863 0.2503 0.8059 4104TIP3 H129356 2.817 3.221 0.970 -1.1070 -0.1069 -0.7837 4104TIP3 H229357 2.725 3.206 1.089 -0.7318 1.5799 -0.2454 4105TIP3 OH229358 4.319 0.794 6.407 -0.6152 0.5633 -0.2907 4105TIP3 H129359 4.262 0.720 6.428 1.1329 -0.1783 2.2883 4105TIP3 H229360 4.388 0.758 6.352 -0.8031 0.7223 -0.6350 4106TIP3 OH229361 2.239 4.223 1.004 -0.4348 0.1640 0.0572 4106TIP3 H129362 2.232 4.146 1.061 1.7669 0.1506 0.3882 4106TIP3 H229363 2.232 4.297 1.064 -1.6435 0.2377 -0.1483 4107TIP3 OH229364 0.418 4.089 7.386 -0.1942 -0.0024 -0.2682 4107TIP3 H129365 0.398 4.097 7.293 -1.9494 -0.9649 -0.0168 4107TIP3 H229366 0.433 3.995 7.399 -1.1056 -0.0330 0.6255 4108TIP3 OH229367 4.814 3.730 0.025 0.2265 0.1391 -0.1249 4108TIP3 H129368 4.877 3.777 0.080 1.1463 1.8068 -2.4321 4108TIP3 H229369 4.842 3.638 0.031 0.0618 0.1742 2.3702 4109TIP3 OH229370 2.700 5.173 7.004 0.4875 0.0278 0.0422 4109TIP3 H129371 2.774 5.199 6.949 1.3320 -2.6482 -0.2526 4109TIP3 H229372 2.698 5.237 7.075 2.1055 1.0614 -0.8026 4110TIP3 OH229373 1.569 1.460 6.826 0.7578 0.2250 0.1711 4110TIP3 H129374 1.538 1.422 6.744 1.5591 1.2973 -0.6622 4110TIP3 H229375 1.662 1.436 6.831 0.2592 -1.5657 1.8157 4111TIP3 OH229376 2.617 3.293 1.895 -1.0087 -0.1421 -0.2182 4111TIP3 H129377 2.544 3.354 1.883 -0.3121 0.4677 -1.6034 4111TIP3 H229378 2.575 3.206 1.894 -1.6005 0.0623 -3.0264 4112TIP3 OH229379 5.457 5.004 5.905 -0.6155 -0.3406 0.2446 4112TIP3 H129380 5.366 5.005 5.934 -1.1029 -0.7504 -1.1738 4112TIP3 H229381 5.464 5.078 5.845 -0.3673 -1.0463 -0.6214 4113TIP3 OH229382 2.313 4.876 5.523 0.0440 0.0505 0.0701 4113TIP3 H129383 2.277 4.964 5.512 -0.0412 0.0995 0.7106 4113TIP3 H229384 2.236 4.819 5.527 0.0878 -0.0156 -0.0333 4114TIP3 OH229385 4.240 1.465 6.724 -0.7199 0.3066 -0.3775 4114TIP3 H129386 4.325 1.443 6.686 -0.8091 -0.5446 -0.1121 4114TIP3 H229387 4.253 1.552 6.763 -0.0707 0.3299 -0.6314 4115TIP3 OH229388 1.625 5.361 1.428 -0.0294 0.2962 0.1933 4115TIP3 H129389 1.551 5.315 1.468 0.9264 0.1064 1.8694 4115TIP3 H229390 1.608 5.454 1.444 -0.0186 0.2631 0.4049 4116TIP3 OH229391 4.483 2.448 6.665 -0.1359 -0.0101 0.4033 4116TIP3 H129392 4.501 2.354 6.666 -2.1149 -0.4593 -0.6470 4116TIP3 H229393 4.473 2.470 6.573 2.8328 1.8425 0.3908 4117TIP3 OH229394 6.246 0.806 0.528 -0.6386 -0.6572 0.0804 4117TIP3 H129395 6.248 0.739 0.596 0.2511 0.7005 1.4364 4117TIP3 H229396 6.338 0.819 0.505 -0.8610 -0.4091 -0.7209 4118TIP3 OH229397 5.113 3.143 6.400 -0.0927 0.6660 -0.0029 4118TIP3 H129398 5.021 3.147 6.427 -0.1605 0.3328 -0.1855 4118TIP3 H229399 5.160 3.120 6.480 -0.1981 0.5434 0.0233 4119TIP3 OH229400 2.548 5.694 1.071 0.7628 0.4582 -0.1274 4119TIP3 H129401 2.460 5.684 1.035 1.1152 -0.1975 -0.8292 4119TIP3 H229402 2.544 5.776 1.122 -0.8329 -0.6611 1.6750 4120TIP3 OH229403 5.987 2.885 7.067 0.6251 -0.0264 0.5382 4120TIP3 H129404 5.962 2.796 7.043 -0.7893 -0.5765 3.5470 4120TIP3 H229405 6.055 2.874 7.133 1.2693 1.1949 0.1028 4121TIP3 OH229406 4.798 1.410 1.152 -0.5080 0.3418 0.4517 4121TIP3 H129407 4.865 1.457 1.102 -1.7475 0.3037 -1.3515 4121TIP3 H229408 4.732 1.477 1.172 -0.8533 -0.0124 0.5025 4122TIP3 OH229409 2.556 5.124 0.907 0.0984 -0.0159 0.0828 4122TIP3 H129410 2.539 5.174 0.987 -0.5124 1.5100 -0.9407 4122TIP3 H229411 2.485 5.060 0.903 -0.0208 0.0785 0.6313 4123TIP3 OH229412 4.798 3.521 6.887 0.8603 0.1332 0.2525 4123TIP3 H129413 4.863 3.463 6.847 0.1652 -0.4704 -0.0098 4123TIP3 H229414 4.835 3.609 6.876 -0.7116 0.4683 -4.7385 4124TIP3 OH229415 2.458 6.093 6.681 0.1604 -0.5715 -0.2516 4124TIP3 H129416 2.410 6.116 6.601 0.1242 0.5998 0.0901 4124TIP3 H229417 2.508 6.171 6.702 0.3447 -0.9481 0.7514 4125TIP3 OH229418 3.100 3.411 1.141 -0.0956 -0.5262 0.2161 4125TIP3 H129419 3.082 3.439 1.231 1.0596 1.1551 -0.0344 4125TIP3 H229420 3.060 3.478 1.086 1.6022 0.0170 -0.4327 4126TIP3 OH229421 5.380 1.168 5.924 0.4133 -0.4757 0.2111 4126TIP3 H129422 5.406 1.117 6.001 -1.4563 -0.7856 0.7028 4126TIP3 H229423 5.448 1.152 5.860 1.3556 -1.2544 1.3637 4127TIP3 OH229424 3.675 3.055 1.036 -0.2673 -0.2148 -0.0849 4127TIP3 H129425 3.739 3.106 1.087 -2.6564 0.2762 2.6680 4127TIP3 H229426 3.612 3.119 1.005 -1.5857 -1.0827 0.7073 4128TIP3 OH229427 4.608 5.779 6.156 -0.6172 -0.3657 -0.2036 4128TIP3 H129428 4.700 5.766 6.132 -0.4634 -0.8707 0.6416 4128TIP3 H229429 4.559 5.735 6.087 -0.1672 -2.5241 0.7667 4129TIP3 OH229430 5.911 1.335 7.210 -0.3482 -0.5275 -0.1997 4129TIP3 H129431 5.859 1.264 7.174 0.8720 -1.9814 0.8199 4129TIP3 H229432 5.990 1.336 7.157 0.3462 -1.0135 0.8134 4130TIP3 OH229433 0.919 2.958 0.570 0.0183 0.5140 -0.3837 4130TIP3 H129434 0.963 3.029 0.615 -0.7830 0.3267 0.7476 4130TIP3 H229435 0.983 2.887 0.568 -0.3490 0.0574 1.7193 4131TIP3 OH229436 4.841 6.410 6.028 -0.2308 0.1782 0.2220 4131TIP3 H129437 4.883 6.395 5.944 -1.2980 1.0989 -0.5011 4131TIP3 H229438 4.780 6.337 6.038 -2.4191 1.6736 -1.3491 4132TIP3 OH229439 0.664 2.242 0.524 -0.5533 0.3107 0.0521 4132TIP3 H129440 0.586 2.195 0.554 -0.5648 0.0042 -0.4635 4132TIP3 H229441 0.654 2.330 0.561 0.2681 -0.5022 2.4431 4133TIP3 OH229442 4.489 2.164 1.532 -0.1333 -0.4437 0.3677 4133TIP3 H129443 4.408 2.151 1.581 -1.3814 0.0676 -1.4450 4133TIP3 H229444 4.532 2.078 1.532 -1.6909 -1.2589 -0.3333 4134TIP3 OH229445 6.169 5.509 7.444 -0.2196 0.0006 -0.3270 4134TIP3 H129446 6.134 5.422 7.427 1.7616 -0.8684 -0.2464 4134TIP3 H229447 6.129 5.536 0.002 -1.4787 -0.4690 -0.7722 4135TIP3 OH229448 0.283 0.755 1.402 -0.2801 -0.3840 -0.0087 4135TIP3 H129449 0.199 0.724 1.433 0.0959 1.5531 3.4009 4135TIP3 H229450 0.343 0.682 1.417 -0.9223 -1.0265 -0.4737 4136TIP3 OH229451 2.372 0.281 0.060 -0.0156 0.1249 -0.3793 4136TIP3 H129452 2.291 0.264 0.012 1.0607 0.9751 -2.6507 4136TIP3 H229453 2.441 0.250 0.002 1.3224 -0.7294 1.5701 4137TIP3 OH229454 4.784 1.448 6.105 1.1051 -0.3280 0.5539 4137TIP3 H129455 4.752 1.363 6.135 0.7991 -0.1421 0.7592 4137TIP3 H229456 4.816 1.432 6.016 2.3273 -0.9632 1.0778 4138TIP3 OH229457 5.555 5.046 0.781 0.3149 -0.0074 0.2971 4138TIP3 H129458 5.501 4.971 0.806 -0.4340 0.4184 -0.0288 4138TIP3 H229459 5.524 5.118 0.837 -0.9815 0.8067 -1.3670 4139TIP3 OH229460 0.883 2.013 6.934 0.1356 -0.0876 0.2713 4139TIP3 H129461 0.812 2.018 6.999 -0.4060 1.7188 -0.3986 4139TIP3 H229462 0.956 2.058 6.976 0.2376 -0.1770 0.1882 4140TIP3 OH229463 6.427 6.382 6.134 0.0761 -0.0067 -0.0381 4140TIP3 H129464 0.032 6.370 6.117 0.1537 2.2107 -1.6612 4140TIP3 H229465 6.388 6.299 6.107 1.4498 -0.4807 -0.7122 4141TIP3 OH229466 5.869 3.775 5.796 0.3945 -0.0269 -0.3448 4141TIP3 H129467 5.923 3.851 5.817 1.8313 -0.8099 -0.9914 4141TIP3 H229468 5.847 3.786 5.703 0.1696 -0.1340 -0.3047 4142TIP3 OH229469 3.861 0.012 5.609 -0.1682 -0.0923 1.1478 4142TIP3 H129470 3.934 0.065 5.641 0.1207 -0.5201 1.2022 4142TIP3 H229471 3.892 6.467 5.525 -1.6135 2.5901 -0.6302 4143TIP3 OH229472 3.601 6.350 6.090 -0.6618 -0.2017 -0.0145 4143TIP3 H129473 3.602 6.445 6.103 -0.2255 -0.1454 -0.4475 4143TIP3 H229474 3.650 6.336 6.009 -1.4048 -0.7368 -0.3790 4144TIP3 OH229475 4.147 5.384 1.833 -0.7829 -0.3740 0.2098 4144TIP3 H129476 4.195 5.433 1.899 2.6436 0.0420 -2.3210 4144TIP3 H229477 4.165 5.292 1.851 0.4715 -0.2459 -0.2840 4145TIP3 OH229478 5.197 3.941 6.542 0.7201 -0.2596 -0.0538 4145TIP3 H129479 5.177 3.924 6.450 -0.1133 -0.1114 0.0858 4145TIP3 H229480 5.205 4.036 6.548 1.9184 -0.3409 -0.1813 4146TIP3 OH229481 4.960 1.124 0.472 0.4936 -0.0875 -0.2929 4146TIP3 H129482 4.889 1.127 0.407 0.3603 3.1062 -0.1506 4146TIP3 H229483 5.020 1.194 0.446 1.1554 0.3966 2.2041 4147TIP3 OH229484 0.440 6.304 6.408 0.3823 0.4263 0.1559 4147TIP3 H129485 0.532 6.298 6.383 0.8908 -0.7947 2.1021 4147TIP3 H229486 0.436 6.263 6.495 -1.6732 2.0998 0.9332 4148TIP3 OH229487 2.001 0.329 0.256 -0.0311 0.5683 -0.0806 4148TIP3 H129488 1.951 0.378 0.321 -3.3502 -0.8832 -1.3214 4148TIP3 H229489 1.956 0.245 0.249 0.8049 0.2465 -3.4910 4149TIP3 OH229490 0.228 6.070 6.221 0.1430 -0.1617 0.2572 4149TIP3 H129491 0.203 6.115 6.302 1.2593 0.7006 0.1537 4149TIP3 H229492 0.288 6.131 6.178 -1.2363 -0.1370 -1.7552 4150TIP3 OH229493 4.311 0.978 6.613 0.0755 0.4906 -0.4073 4150TIP3 H129494 4.328 0.928 6.533 0.9630 -2.0713 1.2601 4150TIP3 H229495 4.398 0.992 6.651 -0.4140 0.6549 0.6806 4151TIP3 OH229496 2.489 0.851 6.632 -0.4765 0.3211 -0.2754 4151TIP3 H129497 2.577 0.847 6.670 -0.3382 1.5899 -0.3964 4151TIP3 H229498 2.496 0.916 6.562 -1.4094 0.1142 -0.5814 4152TIP3 OH229499 4.773 6.371 2.255 0.0998 0.1684 -0.3690 4152TIP3 H129500 4.755 6.335 2.168 0.2844 0.7447 -0.6552 4152TIP3 H229501 4.789 6.464 2.239 2.5193 -0.1225 -0.0542 4153TIP3 OH229502 3.778 0.575 0.445 -0.2339 0.1087 0.0181 4153TIP3 H129503 3.713 0.610 0.507 -0.1087 1.4902 -0.5803 4153TIP3 H229504 3.790 0.484 0.471 -0.3738 0.5759 1.8774 4154TIP3 OH229505 6.067 0.175 7.009 -0.3586 0.6976 0.0398 4154TIP3 H129506 5.991 0.171 7.068 2.2046 -2.7418 3.5872 4154TIP3 H229507 6.108 0.259 7.030 -2.4124 2.0970 -1.1340 4155TIP3 OH229508 3.448 6.432 7.458 -0.2144 0.0004 0.0364 4155TIP3 H129509 3.520 0.001 7.430 0.3038 -1.0572 -0.9145 4155TIP3 H229510 3.442 6.367 7.388 -0.7427 -1.1314 1.1131 4156TIP3 OH229511 2.407 1.618 1.897 0.2564 -0.0191 0.2968 4156TIP3 H129512 2.389 1.528 1.927 -0.3758 0.3291 1.0080 4156TIP3 H229513 2.495 1.614 1.860 0.7537 -0.6694 1.4914 4157TIP3 OH229514 5.709 0.336 7.145 -0.1054 0.2602 0.1229 4157TIP3 H129515 5.718 0.392 7.222 0.2251 -0.7039 0.7972 4157TIP3 H229516 5.751 0.253 7.169 -0.9806 -0.4492 -0.6914 4158TIP3 OH229517 4.372 1.237 6.440 -0.5882 0.0792 -0.9837 4158TIP3 H129518 4.276 1.238 6.438 -0.6204 -0.0282 -3.7361 4158TIP3 H229519 4.395 1.311 6.497 -2.2040 -1.2424 1.6079 4159TIP3 OH229520 6.249 3.701 1.179 0.2387 0.1904 -0.3099 4159TIP3 H129521 6.330 3.666 1.216 0.1857 -1.4448 -1.6040 4159TIP3 H229522 6.205 3.743 1.253 1.0784 -1.1463 1.0158 4160TIP3 OH229523 2.881 5.166 7.379 -0.4209 -0.4106 0.0092 4160TIP3 H129524 2.866 5.164 7.473 1.2266 -3.1240 0.3316 4160TIP3 H229525 2.826 5.096 7.344 0.9465 -1.2351 -0.6066 4161TIP3 OH229526 2.837 2.721 6.891 -0.0055 -0.2324 -0.0304 4161TIP3 H129527 2.829 2.761 6.977 -2.8503 1.3925 -0.9236 4161TIP3 H229528 2.882 2.639 6.907 1.5723 1.0132 2.6393 4162TIP3 OH229529 6.013 4.937 6.236 -0.2044 -0.9675 1.3646 4162TIP3 H129530 6.045 5.028 6.238 -0.8634 -0.7414 1.9719 4162TIP3 H229531 6.007 4.912 6.328 0.1114 -1.6848 1.1964 4163TIP3 OH229532 1.389 5.900 6.274 0.1801 -0.5097 -0.9521 4163TIP3 H129533 1.449 5.876 6.345 -0.4740 0.9316 0.1414 4163TIP3 H229534 1.305 5.915 6.318 -0.4661 -0.4596 -2.1754 4164TIP3 OH229535 4.183 5.042 0.986 0.8980 0.5652 -0.1400 4164TIP3 H129536 4.104 5.079 1.027 0.1877 -1.8585 0.9077 4164TIP3 H229537 4.255 5.074 1.040 0.5916 2.2485 -0.6827 4165TIP3 OH229538 5.134 5.237 1.415 0.3844 -0.0872 0.7018 4165TIP3 H129539 5.219 5.194 1.404 0.2522 -0.4740 1.2084 4165TIP3 H229540 5.108 5.218 1.505 0.7101 1.7390 1.2223 4166TIP3 OH229541 0.644 3.888 1.239 -0.1132 -0.8281 0.2290 4166TIP3 H129542 0.623 3.850 1.324 -0.8938 1.4570 1.1361 4166TIP3 H229543 0.607 3.976 1.242 -0.6427 -0.8287 -2.6942 4167TIP3 OH229544 6.433 2.686 2.380 0.4817 -0.0691 0.3845 4167TIP3 H129545 6.400 2.601 2.349 1.5082 0.5498 -2.7488 4167TIP3 H229546 6.355 2.739 2.395 -0.1027 -0.5430 -0.9081 4168TIP3 OH229547 2.753 2.070 5.486 0.4378 0.1735 0.1677 4168TIP3 H129548 2.812 2.143 5.500 0.8813 0.3014 -2.0397 4168TIP3 H229549 2.763 2.048 5.393 -0.2482 -2.1902 0.5879 4169TIP3 OH229550 5.456 3.723 1.094 -0.3242 0.0263 -0.6237 4169TIP3 H129551 5.424 3.699 1.007 0.6063 -1.0408 -0.6965 4169TIP3 H229552 5.391 3.784 1.128 -1.0062 -0.0021 -1.8298 4170TIP3 OH229553 5.775 2.793 7.271 -0.3043 -0.0247 -0.3224 4170TIP3 H129554 5.737 2.881 7.269 0.9665 0.5591 -0.5917 4170TIP3 H229555 5.801 2.776 7.180 -0.7502 -0.7817 -0.3155 4171TIP3 OH229556 2.025 3.307 5.723 -0.3637 0.0976 0.2704 4171TIP3 H129557 2.059 3.322 5.635 -0.4144 -0.2185 0.1991 4171TIP3 H229558 2.095 3.259 5.768 -1.7993 -3.1614 -0.7330 4172TIP3 OH229559 1.975 4.695 5.097 0.1270 0.0230 0.0276 4172TIP3 H129560 2.035 4.659 5.162 2.0176 -1.4253 -2.3033 4172TIP3 H229561 1.931 4.618 5.060 -1.6219 0.8849 0.2247 4173TIP3 OH229562 2.826 0.611 0.117 -0.3635 0.2983 0.9756 4173TIP3 H129563 2.765 0.616 0.043 0.6044 -0.8127 0.0520 4173TIP3 H229564 2.900 0.666 0.091 0.5405 -1.0594 0.4997 4174TIP3 OH229565 0.386 4.705 6.859 0.3537 1.2750 -0.5470 4174TIP3 H129566 0.441 4.648 6.912 -0.1224 0.1891 -1.1799 4174TIP3 H229567 0.361 4.776 6.917 -0.2791 0.0471 0.7537 4175TIP3 OH229568 5.567 0.911 7.247 0.5458 0.2234 -0.1950 4175TIP3 H129569 5.611 0.834 7.210 0.9653 -0.8297 2.2504 4175TIP3 H229570 5.532 0.880 7.331 0.0153 2.5212 0.5100 4176TIP3 OH229571 0.884 0.906 7.410 -0.0706 -1.2117 -0.5313 4176TIP3 H129572 0.817 0.839 7.427 -0.1951 -0.9129 0.1740 4176TIP3 H229573 0.925 0.921 7.495 0.3727 -0.8302 -0.8103 4177TIP3 OH229574 0.125 0.198 6.103 0.1287 0.1309 0.0334 4177TIP3 H129575 0.112 0.260 6.032 1.0465 0.7422 0.3843 4177TIP3 H229576 0.077 0.236 6.177 -1.1454 -0.6913 -0.3270 4178TIP3 OH229577 1.483 3.324 6.550 0.0964 -0.4805 0.0321 4178TIP3 H129578 1.440 3.409 6.539 1.3904 0.0075 -1.5986 4178TIP3 H229579 1.412 3.260 6.545 -0.4709 0.2421 -3.3470 4179TIP3 OH229580 4.572 3.113 6.094 -0.1765 -0.6212 -0.4170 4179TIP3 H129581 4.594 3.107 6.001 -0.0535 -1.1299 -0.3584 4179TIP3 H229582 4.614 3.037 6.133 0.6534 0.1445 0.2273 4180TIP3 OH229583 5.798 5.184 0.982 0.1470 0.1651 0.0883 4180TIP3 H129584 5.838 5.172 0.896 -0.9318 -1.0305 -0.2704 4180TIP3 H229585 5.724 5.124 0.983 0.5459 -0.3786 2.1338 4181TIP3 OH229586 0.947 1.820 5.529 0.1714 -0.2930 0.3981 4181TIP3 H129587 1.030 1.851 5.566 -0.1285 -0.2252 1.0260 4181TIP3 H229588 0.879 1.861 5.583 -0.3124 0.6109 -0.8467 4182TIP3 OH229589 6.246 6.449 0.076 0.2111 0.4730 0.7462 4182TIP3 H129590 6.206 6.417 0.157 0.6392 0.7915 1.0854 4182TIP3 H229591 6.332 6.481 0.103 -0.1739 1.8572 0.3972 4183TIP3 OH229592 5.806 6.139 1.260 -0.4933 -0.1326 -0.0456 4183TIP3 H129593 5.833 6.096 1.179 1.9896 1.0678 0.0550 4183TIP3 H229594 5.712 6.154 1.249 -0.4437 -1.0602 -2.1674 4184TIP3 OH229595 5.843 4.323 5.752 -0.1486 0.5022 0.1747 4184TIP3 H129596 5.920 4.331 5.696 -0.7325 -0.7183 -0.8408 4184TIP3 H229597 5.852 4.396 5.814 1.0818 1.2327 -0.7950 4185TIP3 OH229598 1.648 5.663 0.497 0.2979 0.3441 -0.2440 4185TIP3 H129599 1.623 5.732 0.559 -0.0740 -0.5221 0.5964 4185TIP3 H229600 1.740 5.646 0.516 0.9344 1.8335 -1.6883 4186TIP3 OH229601 0.057 5.154 5.874 0.4517 0.7047 0.1909 4186TIP3 H129602 6.465 5.154 5.824 0.5934 -1.1305 -0.0972 4186TIP3 H229603 0.116 5.211 5.824 0.5017 -0.8632 -1.6369 4187TIP3 OH229604 3.215 1.653 0.928 0.3296 0.2976 -0.4856 4187TIP3 H129605 3.309 1.670 0.919 0.4219 -0.5880 -1.4292 4187TIP3 H229606 3.207 1.606 1.012 0.6935 0.6096 -0.2768 4188TIP3 OH229607 0.343 3.690 0.349 0.2620 -0.0728 0.5381 4188TIP3 H129608 0.392 3.740 0.284 0.0219 -2.2300 -1.4438 4188TIP3 H229609 0.287 3.754 0.392 1.1851 1.6015 -0.6528 4189TIP3 OH229610 3.419 4.373 5.961 0.5908 0.6345 0.0753 4189TIP3 H129611 3.498 4.320 5.966 -0.4471 -0.8732 2.3581 4189TIP3 H229612 3.365 4.331 5.895 0.1619 -0.6716 1.2187 4190TIP3 OH229613 5.313 4.112 0.901 -0.1222 -0.0369 0.2468 4190TIP3 H129614 5.302 4.141 0.992 -0.1467 -1.3341 0.6707 4190TIP3 H229615 5.224 4.100 0.869 -0.0961 -0.9360 0.5040 4191TIP3 OH229616 5.469 2.525 6.604 0.1599 0.1579 -0.0297 4191TIP3 H129617 5.454 2.431 6.596 0.4089 0.0758 0.4082 4191TIP3 H229618 5.452 2.560 6.517 1.3760 -0.4776 -0.5495 4192TIP3 OH229619 4.261 5.546 7.009 -0.1179 0.2402 -0.1791 4192TIP3 H129620 4.213 5.493 6.945 -0.5867 0.4240 0.0185 4192TIP3 H229621 4.234 5.636 6.991 -2.0870 0.1100 1.7877 4193TIP3 OH229622 2.581 5.994 5.638 0.4169 -0.9778 -0.0259 4193TIP3 H129623 2.517 6.064 5.647 0.3487 -0.8255 -1.3964 4193TIP3 H229624 2.529 5.915 5.629 0.4985 -1.2874 1.8579 4194TIP3 OH229625 5.173 1.168 1.776 0.0584 -1.1190 -0.0199 4194TIP3 H129626 5.194 1.151 1.868 -1.2620 -0.9569 0.3223 4194TIP3 H229627 5.122 1.249 1.777 1.7160 0.0217 -1.1136 4195TIP3 OH229628 0.311 3.106 0.727 -0.2353 0.4468 0.1606 4195TIP3 H129629 0.354 3.051 0.793 1.5848 0.0579 -1.2564 4195TIP3 H229630 0.299 3.190 0.771 -0.0834 -0.1217 1.3402 4196TIP3 OH229631 1.532 1.741 0.146 -0.6046 0.4722 -1.1753 4196TIP3 H129632 1.577 1.788 0.216 -1.3960 0.1687 -0.4434 4196TIP3 H229633 1.593 1.742 0.073 -0.8363 3.2328 -1.4446 4197TIP3 OH229634 2.532 3.234 0.256 -0.9428 0.3470 0.2174 4197TIP3 H129635 2.501 3.174 0.324 -0.3661 -0.3485 -0.1143 4197TIP3 H229636 2.622 3.256 0.282 -0.3061 -0.8025 -0.8496 4198TIP3 OH229637 3.022 5.173 5.547 0.7549 0.2372 0.2094 4198TIP3 H129638 3.043 5.221 5.467 0.9691 1.2938 0.8765 4198TIP3 H229639 2.971 5.097 5.517 0.6210 0.7418 -0.9003 4199TIP3 OH229640 2.257 4.429 0.034 0.0518 -0.0079 -0.3746 4199TIP3 H129641 2.294 4.510 0.069 1.4968 -1.0203 0.5609 4199TIP3 H229642 2.299 4.418 7.473 0.1405 0.0432 -0.3372 4200TIP3 OH229643 6.448 4.990 5.237 0.1925 0.5731 0.2913 4200TIP3 H129644 6.428 5.082 5.218 0.2966 0.3538 -0.9859 4200TIP3 H229645 6.363 4.946 5.232 0.2109 0.5264 0.4073 4201TIP3 OH229646 4.882 0.109 1.690 0.0347 0.1884 0.3832 4201TIP3 H129647 4.821 0.178 1.716 0.2082 0.5284 -0.1013 4201TIP3 H229648 4.881 0.048 1.763 -1.3637 -0.1329 0.1295 4202TIP3 OH229649 1.064 3.925 0.086 -0.0090 0.3509 -0.2974 4202TIP3 H129650 1.108 3.846 0.117 -0.5795 0.4288 0.7254 4202TIP3 H229651 1.034 3.969 0.165 -1.2684 0.6874 -0.9333 4203TIP3 OH229652 2.953 1.745 0.895 0.0541 0.5200 -0.8404 4203TIP3 H129653 3.046 1.723 0.894 0.3232 1.4448 -2.8068 4203TIP3 H229654 2.918 1.703 0.817 -0.8649 1.3287 -0.8813 4204TIP3 OH229655 1.459 4.631 1.443 0.7029 -0.0901 -0.1052 4204TIP3 H129656 1.522 4.597 1.506 0.4036 1.2306 0.9751 4204TIP3 H229657 1.374 4.606 1.478 0.5630 -0.1761 -0.4982 4205TIP3 OH229658 0.240 5.890 1.665 0.3953 0.1370 -0.1756 4205TIP3 H129659 0.213 5.827 1.732 0.7272 -0.9416 -1.0410 4205TIP3 H229660 0.317 5.933 1.702 -0.7232 1.1381 1.0617 4206TIP3 OH229661 4.197 5.031 0.312 -0.2325 1.0247 -0.5200 4206TIP3 H129662 4.265 4.992 0.257 0.1080 1.2642 -0.2752 4206TIP3 H229663 4.224 5.012 0.402 -0.8114 0.5958 -0.4342 4207TIP3 OH229664 3.235 6.415 6.461 0.0574 0.0715 -0.0778 4207TIP3 H129665 3.262 6.396 6.371 -0.5469 2.5395 -0.8721 4207TIP3 H229666 3.316 6.438 6.506 0.1297 0.7799 -0.5581 4208TIP3 OH229667 6.413 6.097 1.202 -0.7411 -0.0673 -0.0418 4208TIP3 H129668 6.330 6.056 1.226 -0.1713 -3.0400 -2.5422 4208TIP3 H229669 6.469 6.086 1.278 -2.2701 1.1732 1.3490 4209TIP3 OH229670 2.312 3.569 7.430 -0.6744 -0.1122 -0.3607 4209TIP3 H129671 2.373 3.626 7.384 2.0067 -1.0764 1.7464 4209TIP3 H229672 2.281 3.622 7.504 0.6225 -0.7714 0.7108 4210TIP3 OH229673 5.577 4.565 6.163 -0.2201 0.4562 -0.1611 4210TIP3 H129674 5.575 4.660 6.160 1.2360 0.5338 0.2206 4210TIP3 H229675 5.667 4.542 6.138 -0.3324 -0.7695 0.4418 4211TIP3 OH229676 1.322 1.915 0.153 0.0627 0.0045 -0.1782 4211TIP3 H129677 1.321 1.937 0.059 2.0001 -1.2228 -0.5600 4211TIP3 H229678 1.394 1.852 0.161 0.5666 0.7928 2.2953 4212TIP3 OH229679 1.193 4.819 0.067 -0.3004 0.3437 0.2358 4212TIP3 H129680 1.125 4.754 0.086 -1.8543 2.0523 0.8702 4212TIP3 H229681 1.221 4.799 7.502 -0.6326 -1.2517 0.4616 4213TIP3 OH229682 5.058 4.549 7.260 0.2371 -0.1770 0.4977 4213TIP3 H129683 5.112 4.594 7.325 -0.6633 0.4813 0.7998 4213TIP3 H229684 5.115 4.478 7.228 1.2519 0.4473 0.8570 4214TIP3 OH229685 3.736 4.805 0.190 -0.3945 0.3561 -0.1527 4214TIP3 H129686 3.701 4.893 0.201 -1.6266 0.0698 -1.4817 4214TIP3 H229687 3.819 4.817 0.144 -0.7142 0.8163 -0.6180 4215TIP3 OH229688 2.896 5.568 7.396 -0.4222 -0.3601 -0.0373 4215TIP3 H129689 2.855 5.489 7.430 -0.5172 -0.8103 -1.1360 4215TIP3 H229690 2.823 5.630 7.383 -0.6168 -0.7521 -0.8989 4216TIP3 OH229691 1.328 2.261 0.609 0.0015 0.5665 0.1968 4216TIP3 H129692 1.303 2.174 0.640 -0.6275 1.2703 1.7832 4216TIP3 H229693 1.418 2.251 0.578 -0.2284 -0.7448 -0.0912 4217TIP3 OH229694 1.809 4.584 1.217 -0.0492 -0.7304 0.0156 4217TIP3 H129695 1.826 4.622 1.130 1.6787 -0.1248 0.5663 4217TIP3 H229696 1.760 4.652 1.263 0.9355 -0.1302 0.2079 4218TIP3 OH229697 3.902 2.769 6.813 0.0389 0.7096 -0.7479 4218TIP3 H129698 3.814 2.766 6.774 -0.3084 -1.9317 0.0531 4218TIP3 H229699 3.909 2.688 6.864 2.2976 1.6936 0.6900 4219TIP3 OH229700 5.209 6.345 7.368 0.1988 0.0125 -0.6848 4219TIP3 H129701 5.289 6.350 7.315 1.1282 -2.3984 0.3233 4219TIP3 H229702 5.240 6.355 7.458 -0.7465 -0.2386 -0.3221 4220TIP3 OH229703 3.215 1.041 6.079 -0.2954 -0.1343 -0.5257 4220TIP3 H129704 3.168 0.957 6.078 -1.0388 0.2578 -0.0826 4220TIP3 H229705 3.239 1.054 6.171 -2.8081 1.5129 0.0060 4221TIP3 OH229706 4.228 2.376 6.727 0.1186 -0.0993 -0.0593 4221TIP3 H129707 4.322 2.392 6.719 0.0990 0.5661 0.8972 4221TIP3 H229708 4.212 2.301 6.669 1.0093 0.5501 -1.1923 4222TIP3 OH229709 3.787 1.323 6.460 0.3733 0.0207 -0.5417 4222TIP3 H129710 3.848 1.352 6.528 -0.2371 -0.4850 0.2438 4222TIP3 H229711 3.819 1.236 6.435 -0.1258 -0.3387 0.0268 4223TIP3 OH229712 5.261 6.337 0.588 0.9187 -0.5066 0.0225 4223TIP3 H129713 5.345 6.313 0.548 0.2981 0.4204 -1.9602 4223TIP3 H229714 5.196 6.321 0.519 -0.1196 1.9632 0.3264 4224TIP3 OH229715 6.196 5.877 7.126 -0.2412 -0.6136 -0.3670 4224TIP3 H129716 6.285 5.888 7.159 -0.1311 2.3856 -1.3646 4224TIP3 H229717 6.198 5.916 7.038 -2.4286 -0.9216 -0.6060 4225TIP3 OH229718 2.845 3.806 5.992 0.0308 -0.3347 -0.8535 4225TIP3 H129719 2.858 3.768 6.079 0.3344 0.0054 -0.7507 4225TIP3 H229720 2.787 3.881 6.006 -1.5090 -1.3977 -1.2087 4226TIP3 OH229721 4.177 5.368 5.831 -0.4489 0.1117 0.0936 4226TIP3 H129722 4.173 5.352 5.736 -0.2413 -0.2245 0.1379 4226TIP3 H229723 4.246 5.434 5.841 0.4485 -0.8020 0.1153 4227TIP3 OH229724 0.356 1.539 6.195 -0.2135 0.0730 -0.3938 4227TIP3 H129725 0.366 1.542 6.100 -1.7069 0.2923 -0.5753 4227TIP3 H229726 0.299 1.614 6.215 0.7535 0.5252 0.7809 4228TIP3 OH229727 0.865 1.355 6.882 0.0535 0.6625 -0.1053 4228TIP3 H129728 0.831 1.285 6.938 1.2322 1.2204 1.3741 4228TIP3 H229729 0.909 1.309 6.810 -0.3579 -0.0811 0.1014 4229TIP3 OH229730 1.506 0.362 6.073 -0.1935 0.5923 -0.2414 4229TIP3 H129731 1.481 0.333 5.985 0.9001 2.0299 -1.0739 4229TIP3 H229732 1.590 0.407 6.061 0.9679 -0.8348 1.8567 4230TIP3 OH229733 3.319 6.324 0.787 -0.3675 -0.4939 -0.4952 4230TIP3 H129734 3.373 6.246 0.800 -0.0595 -0.1617 0.3565 4230TIP3 H229735 3.264 6.328 0.866 -1.1505 -0.4483 -1.0378 4231TIP3 OH229736 5.091 2.858 6.971 -0.3478 -0.1892 -0.7024 4231TIP3 H129737 5.060 2.791 7.033 0.0988 0.5540 0.3551 4231TIP3 H229738 5.185 2.843 6.964 0.0963 1.4336 0.9993 4232TIP3 OH229739 2.906 2.278 5.528 -0.3031 -0.1443 0.1661 4232TIP3 H129740 2.996 2.251 5.547 -0.2362 -2.4501 -2.5903 4232TIP3 H229741 2.915 2.365 5.490 0.7419 -0.2285 0.1800 4233TIP3 OH229742 1.152 1.062 1.602 -0.3708 0.4255 0.5356 4233TIP3 H129743 1.122 0.972 1.615 -0.5357 0.2487 -0.9679 4233TIP3 H229744 1.176 1.092 1.690 0.8589 -1.4942 0.9002 4234TIP3 OH229745 6.121 2.460 7.265 0.0395 -0.2196 -0.4206 4234TIP3 H129746 6.087 2.521 7.331 0.5121 -0.7551 0.3420 4234TIP3 H229747 6.207 2.434 7.299 0.6616 0.1371 -1.6792 4235TIP3 OH229748 4.231 0.692 1.453 0.6991 -0.5309 0.2142 4235TIP3 H129749 4.156 0.663 1.400 1.1558 -0.5020 -0.4671 4235TIP3 H229750 4.233 0.632 1.527 0.8493 -1.4428 -0.5079 4236TIP3 OH229751 4.203 3.433 1.079 0.3401 0.2410 -0.4093 4236TIP3 H129752 4.271 3.378 1.041 0.8392 1.5012 -1.3816 4236TIP3 H229753 4.207 3.515 1.030 -2.4988 0.0278 -1.1642 4237TIP3 OH229754 4.588 0.997 0.668 0.0171 0.6498 0.0704 4237TIP3 H129755 4.636 1.072 0.633 1.1514 -0.2517 -0.3787 4237TIP3 H229756 4.587 1.011 0.763 2.6517 -0.1084 0.2705 4238TIP3 OH229757 3.543 0.536 1.572 -0.1603 0.5669 -0.2113 4238TIP3 H129758 3.581 0.590 1.641 1.3786 0.1238 -0.6669 4238TIP3 H229759 3.558 0.446 1.601 -0.3692 0.3804 -0.6712 4239TIP3 OH229760 0.371 2.527 1.904 -0.1602 0.0862 -0.1687 4239TIP3 H129761 0.448 2.514 1.849 -1.0639 -0.0478 -1.4563 4239TIP3 H229762 0.371 2.620 1.925 0.1613 0.1570 -0.4804 4240TIP3 OH229763 4.358 0.344 6.018 0.2537 0.6852 -0.2205 4240TIP3 H129764 4.433 0.363 5.961 -0.0466 -0.0934 -0.8935 4240TIP3 H229765 4.285 0.332 5.958 0.3229 -2.1557 0.1245 4241TIP3 OH229766 2.728 2.253 7.027 0.4556 -0.2919 -0.1983 4241TIP3 H129767 2.655 2.277 7.084 0.0674 2.2997 -1.6434 4241TIP3 H229768 2.700 2.171 6.986 -0.6052 -0.5506 0.9811 4242TIP3 OH229769 4.514 4.645 6.303 -0.2857 -0.6731 -0.1081 4242TIP3 H129770 4.470 4.730 6.311 -1.0766 -0.8868 -1.8662 4242TIP3 H229771 4.580 4.658 6.235 -1.2358 -1.7493 -1.2921 4243TIP3 OH229772 1.460 5.777 6.532 0.2295 0.2511 -0.0848 4243TIP3 H129773 1.522 5.713 6.565 -0.4421 0.4925 1.7714 4243TIP3 H229774 1.409 5.730 6.466 -0.1022 -1.0827 1.0798 4244TIP3 OH229775 4.900 3.553 1.433 -0.3637 -0.6732 -0.4132 4244TIP3 H129776 4.967 3.619 1.446 0.6194 -1.6821 -0.2067 4244TIP3 H229777 4.882 3.519 1.521 -1.5811 -0.0304 -0.3812 4245TIP3 OH229778 5.490 4.703 0.228 0.4072 -0.2848 0.1982 4245TIP3 H129779 5.467 4.763 0.298 1.3926 -0.0734 0.3565 4245TIP3 H229780 5.575 4.667 0.254 1.0030 0.1298 -1.0842 4246TIP3 OH229781 0.155 2.150 1.998 0.5192 -0.5340 0.0318 4246TIP3 H129782 0.161 2.170 2.091 -2.2411 -0.2769 0.2460 4246TIP3 H229783 0.154 2.054 1.994 1.6914 -0.5591 0.1483 4247TIP3 OH229784 1.126 6.148 0.982 1.2947 -0.0457 -0.1783 4247TIP3 H129785 1.063 6.195 1.036 0.0272 -1.3002 -0.5103 4247TIP3 H229786 1.111 6.179 0.893 0.3843 -1.0831 -0.4142 4248TIP3 OH229787 1.174 1.969 0.907 0.7947 0.2209 0.0336 4248TIP3 H129788 1.133 2.054 0.924 0.7311 0.7784 -2.5742 4248TIP3 H229789 1.240 1.960 0.976 -1.0293 1.0597 2.0175 4249TIP3 OH229790 0.647 4.179 5.254 -0.2590 -0.0119 -0.1438 4249TIP3 H129791 0.727 4.230 5.242 0.2750 -0.8148 -0.0811 4249TIP3 H229792 0.669 4.117 5.324 -0.8325 -0.4458 -0.3472 4250TIP3 OH229793 6.343 4.563 0.203 -0.3073 -0.6656 0.1547 4250TIP3 H129794 6.314 4.570 0.294 0.7902 -1.5427 0.5967 4250TIP3 H229795 6.302 4.483 0.170 -0.7498 -0.3180 -0.1463 4251TIP3 OH229796 3.427 3.893 0.644 -0.5381 -0.3409 0.1347 4251TIP3 H129797 3.386 3.890 0.731 0.6695 2.9797 0.9920 4251TIP3 H229798 3.361 3.858 0.585 -2.0447 -1.1787 2.1994 4252TIP3 OH229799 4.718 4.690 1.573 -0.7009 0.0656 -0.2691 4252TIP3 H129800 4.649 4.722 1.632 -1.0955 -1.7345 0.3100 4252TIP3 H229801 4.689 4.717 1.486 -2.3650 -0.9562 -0.0836 4253TIP3 OH229802 6.466 5.263 7.137 -0.4440 -0.2527 0.5668 4253TIP3 H129803 0.015 5.350 7.125 0.5442 -0.8745 -1.1264 4253TIP3 H229804 6.384 5.266 7.087 -0.0287 -0.5198 -0.1406 4254TIP3 OH229805 2.308 5.551 5.401 -0.3990 -0.4510 0.1508 4254TIP3 H129806 2.260 5.632 5.420 -2.1042 -0.7299 -2.3832 4254TIP3 H229807 2.380 5.550 5.464 -1.1512 2.2950 1.2055 4255TIP3 OH229808 1.704 4.118 7.345 0.3748 -0.6916 0.1064 4255TIP3 H129809 1.779 4.107 7.286 2.7915 2.1378 2.3552 4255TIP3 H229810 1.730 4.075 7.426 -0.1534 0.7624 1.0939 4256TIP3 OH229811 1.328 4.458 5.873 0.0543 0.1969 0.1235 4256TIP3 H129812 1.294 4.378 5.915 0.5382 0.1630 0.4583 4256TIP3 H229813 1.321 4.440 5.779 -0.3121 -0.0372 0.1924 4257TIP3 OH229814 4.018 6.116 0.547 0.1992 -0.0619 0.0379 4257TIP3 H129815 4.011 6.091 0.454 2.3646 -0.3497 -0.0965 4257TIP3 H229816 3.985 6.206 0.550 -0.3416 -0.2144 -0.9214 4258TIP3 OH229817 0.937 2.294 6.829 0.9171 -0.6302 0.1310 4258TIP3 H129818 1.003 2.317 6.763 0.9125 -2.0672 -0.4159 4258TIP3 H229819 0.868 2.251 6.779 0.3644 -0.6799 0.9298 4259TIP3 OH229820 1.016 1.587 1.168 0.1639 0.2150 -0.1544 4259TIP3 H129821 1.052 1.651 1.108 -1.5104 -0.2045 -1.6974 4259TIP3 H229822 0.939 1.552 1.123 -0.5035 -0.9592 1.7537 4260TIP3 OH229823 1.107 2.075 7.136 -0.2161 -0.0495 -0.3042 4260TIP3 H129824 1.141 2.016 7.203 -0.1656 1.5347 1.1416 4260TIP3 H229825 1.179 2.086 7.074 -0.1441 -1.2772 -0.4595 4261TIP3 OH229826 4.257 2.188 1.032 -0.1285 -1.0309 -0.4470 4261TIP3 H129827 4.242 2.270 0.985 -0.8993 -1.8871 -1.7616 4261TIP3 H229828 4.186 2.130 1.003 -0.6853 -1.5964 1.8331 4262TIP3 OH229829 1.169 2.626 7.248 -0.2174 0.2607 -0.3089 4262TIP3 H129830 1.102 2.678 7.293 -1.2222 0.2793 -1.7684 4262TIP3 H229831 1.197 2.562 7.314 0.3261 1.9782 1.1978 4263TIP3 OH229832 1.799 5.843 7.395 -0.2334 0.5022 0.3093 4263TIP3 H129833 1.866 5.902 7.431 0.8154 -0.5609 0.1514 4263TIP3 H229834 1.750 5.898 7.334 1.2492 1.0387 -0.4575 4264TIP3 OH229835 6.016 0.979 7.023 1.0634 -0.2737 0.7320 4264TIP3 H129836 6.101 0.950 6.992 0.3767 -1.5376 -0.0564 4264TIP3 H229837 6.034 1.058 7.074 2.6094 -0.1157 -0.0257 4265TIP3 OH229838 4.781 6.250 7.167 0.3219 -0.2322 0.5251 4265TIP3 H129839 4.782 6.325 7.108 0.7245 0.4548 1.3841 4265TIP3 H229840 4.818 6.283 7.249 0.8768 -1.4733 0.7993 4266TIP3 OH229841 3.439 5.861 6.880 0.9561 0.7775 0.6172 4266TIP3 H129842 3.469 5.830 6.966 1.2658 2.3019 1.0986 4266TIP3 H229843 3.370 5.925 6.900 1.2732 1.4112 -0.2445 4267TIP3 OH229844 3.027 3.754 0.176 0.4317 0.4226 -0.7851 4267TIP3 H129845 3.053 3.666 0.150 1.0434 -0.0667 1.3035 4267TIP3 H229846 3.022 3.751 0.271 0.9158 2.7542 -0.6067 4268TIP3 OH229847 4.879 5.341 0.026 -0.0791 0.3172 -0.1628 4268TIP3 H129848 4.840 5.254 0.018 -0.6557 0.6228 -0.7304 4268TIP3 H229849 4.810 5.401 7.522 0.1116 1.0074 0.7751 4269TIP3 OH229850 2.716 4.630 7.322 -0.1072 -0.6008 -0.4288 4269TIP3 H129851 2.626 4.606 7.302 0.5648 -2.8109 -1.0654 4269TIP3 H229852 2.753 4.655 7.237 0.8072 -3.2210 -0.9088 4270TIP3 OH229853 1.330 4.775 6.500 -0.5369 -0.0187 -0.4675 4270TIP3 H129854 1.247 4.802 6.539 -0.5552 0.5092 -0.8734 4270TIP3 H229855 1.308 4.744 6.413 -0.5818 -1.7969 0.1329 4271TIP3 OH229856 1.500 5.008 6.348 0.8413 -0.2907 -0.0827 4271TIP3 H129857 1.437 5.074 6.319 0.8697 0.0291 0.5630 4271TIP3 H229858 1.449 4.951 6.405 -0.2294 -3.2271 -3.6142 4272TIP3 OH229859 4.507 2.982 0.795 0.0741 -0.1440 -0.2174 4272TIP3 H129860 4.411 2.984 0.797 0.0481 -0.3625 -0.8392 4272TIP3 H229861 4.532 2.946 0.880 -0.4834 -1.8887 -0.7343 4273TIP3 OH229862 4.352 4.549 0.620 0.1678 -0.4956 -0.4609 4273TIP3 H129863 4.271 4.582 0.659 -0.0166 -0.9079 -0.4866 4273TIP3 H229864 4.327 4.519 0.533 0.2886 -0.8696 -0.3711 4274TIP3 OH229865 3.518 1.776 6.214 -0.1355 0.3162 0.1445 4274TIP3 H129866 3.568 1.736 6.285 2.4560 -1.1418 -2.2870 4274TIP3 H229867 3.512 1.868 6.239 1.2989 -0.0029 1.9181 4275TIP3 OH229868 4.840 5.815 7.086 0.2120 -0.6415 -0.1346 4275TIP3 H129869 4.927 5.812 7.046 0.2810 -1.3190 0.0629 4275TIP3 H229870 4.843 5.750 7.156 -0.4400 -0.6349 -0.0931 4276TIP3 OH229871 0.287 5.129 0.532 0.2715 0.5024 0.3643 4276TIP3 H129872 0.272 5.078 0.611 1.4674 0.7975 0.8033 4276TIP3 H229873 0.200 5.136 0.491 -0.3371 0.2174 1.5581 4277TIP3 OH229874 5.686 3.052 6.633 -0.5102 -0.2703 -0.6043 4277TIP3 H129875 5.778 3.030 6.616 -0.1430 1.2012 -0.6205 4277TIP3 H229876 5.663 3.000 6.710 1.4547 2.0094 1.6995 4278TIP3 OH229877 5.577 0.753 6.917 -0.2272 -0.1354 0.0792 4278TIP3 H129878 5.486 0.725 6.931 -0.3520 0.8007 1.3421 4278TIP3 H229879 5.571 0.846 6.894 0.4172 0.0655 0.6623 4279TIP3 OH229880 1.283 3.527 0.840 -0.1141 -0.5361 -0.0965 4279TIP3 H129881 1.368 3.559 0.808 -0.3894 0.8828 0.4672 4279TIP3 H229882 1.227 3.524 0.763 -0.0146 0.2175 -0.2124 4280TIP3 OH229883 0.107 0.871 7.431 -0.2461 0.0154 0.0821 4280TIP3 H129884 0.201 0.860 7.413 0.2134 0.5553 1.9388 4280TIP3 H229885 0.071 0.905 7.349 1.0264 -0.9657 -0.9222 4281TIP3 OH229886 5.346 6.360 1.752 -0.0884 -0.0338 0.0695 4281TIP3 H129887 5.256 6.359 1.786 0.8740 -1.5552 2.9539 4281TIP3 H229888 5.355 6.276 1.707 0.4566 -0.9876 1.8212 4282TIP3 OH229889 6.092 2.657 0.611 0.6688 -0.3574 -0.3475 4282TIP3 H129890 6.140 2.732 0.646 -0.8759 0.3423 0.3894 4282TIP3 H229891 6.034 2.695 0.544 0.6845 -1.0750 -0.7817 4283TIP3 OH229892 4.806 0.487 7.394 -0.0151 0.6935 -0.0687 4283TIP3 H129893 4.871 0.530 7.451 1.7778 -1.6658 -0.1643 4283TIP3 H229894 4.730 0.473 7.451 1.0947 -0.0628 1.3121 4284TIP3 OH229895 1.640 0.639 0.587 0.1240 -0.3377 -0.1616 4284TIP3 H129896 1.608 0.728 0.598 -0.8602 -0.4320 -2.0029 4284TIP3 H229897 1.697 0.625 0.663 -0.5759 1.4470 0.7544 4285TIP3 OH229898 2.009 0.813 6.400 0.0681 0.7944 0.2833 4285TIP3 H129899 2.083 0.827 6.459 -0.0785 -0.8584 0.9142 4285TIP3 H229900 1.931 0.821 6.455 -0.1689 1.1568 -0.0970 4286TIP3 OH229901 4.647 0.011 0.170 0.0827 -0.3688 -0.0214 4286TIP3 H129902 4.670 0.041 0.082 1.7651 -1.7259 -0.0919 4286TIP3 H229903 4.719 0.040 0.226 -0.6311 -0.1178 0.8022 4287TIP3 OH229904 2.484 6.359 0.016 -0.4009 0.0545 0.1341 4287TIP3 H129905 2.576 6.369 7.518 -0.1968 -2.1535 -0.2633 4287TIP3 H229906 2.476 6.399 0.103 1.4650 -1.5900 1.1432 4288TIP3 OH229907 5.607 5.000 1.099 0.1045 -0.5476 0.0328 4288TIP3 H129908 5.548 5.075 1.098 0.1940 -0.4775 -0.0358 4288TIP3 H229909 5.564 4.936 1.156 -1.4979 -1.6765 -2.2617 4289TIP3 OH229910 4.722 0.064 6.238 -0.5746 0.2131 -0.3267 4289TIP3 H129911 4.645 0.118 6.221 -0.2214 0.7497 -0.2516 4289TIP3 H229912 4.754 0.038 6.152 -1.4872 -0.9593 -0.3356 4290TIP3 OH229913 4.861 2.395 1.237 0.1922 -0.8248 0.0904 4290TIP3 H129914 4.803 2.345 1.294 -1.1358 2.6576 2.1209 4290TIP3 H229915 4.808 2.413 1.159 -0.0543 -0.8134 0.2608 4291TIP3 OH229916 2.159 1.980 0.360 -0.2166 -0.0158 -0.3671 4291TIP3 H129917 2.133 1.943 0.275 0.7735 1.3096 -1.2934 4291TIP3 H229918 2.084 2.033 0.386 0.1003 0.8791 -1.2351 4292TIP3 OH229919 4.942 4.548 1.518 -0.2093 0.1670 0.1399 4292TIP3 H129920 4.986 4.520 1.598 -0.9337 1.2676 0.9625 4292TIP3 H229921 4.869 4.603 1.549 -0.6122 0.4631 -1.2669 4293TIP3 OH229922 0.689 3.530 1.222 0.7230 0.0091 -0.3401 4293TIP3 H129923 0.747 3.598 1.189 0.9115 -0.2714 -0.5931 4293TIP3 H229924 0.601 3.560 1.199 0.7697 0.4007 -0.0164 4294TIP3 OH229925 3.141 3.289 6.415 -0.8791 0.4109 -0.3134 4294TIP3 H129926 3.150 3.197 6.439 -2.3169 0.1923 -0.4740 4294TIP3 H229927 3.214 3.306 6.356 0.0837 -0.2916 0.6487 4295TIP3 OH229928 2.786 3.569 1.371 -0.1893 0.5980 -0.2148 4295TIP3 H129929 2.740 3.649 1.347 -0.5523 0.4245 -0.1087 4295TIP3 H229930 2.754 3.549 1.459 -0.9968 -0.3051 -0.6904 4296TIP3 OH229931 3.618 2.681 0.633 -0.0921 -0.0424 -0.5840 4296TIP3 H129932 3.714 2.686 0.631 -0.0804 1.9720 0.7205 4296TIP3 H229933 3.598 2.645 0.719 -0.5212 -1.0754 -1.1056 4297TIP3 OH229934 0.401 3.188 1.909 0.1805 0.5965 -0.1737 4297TIP3 H129935 0.451 3.108 1.918 0.6845 0.9515 0.2158 4297TIP3 H229936 0.439 3.233 1.834 -0.3508 0.2971 -0.6308 4298TIP3 OH229937 3.676 2.863 6.034 0.1320 -0.3295 -0.1082 4298TIP3 H129938 3.629 2.917 6.097 1.5913 0.0253 0.7322 4298TIP3 H229939 3.608 2.827 5.977 -1.0169 1.2266 0.2074 4299TIP3 OH229940 4.332 5.472 2.015 0.3930 0.5564 -0.0687 4299TIP3 H129941 4.349 5.564 2.037 0.3882 0.7848 -0.9769 4299TIP3 H229942 4.411 5.443 1.969 -0.6720 0.9629 -2.3078 4300TIP3 OH229943 2.944 2.429 0.049 0.2069 -0.9161 0.4831 4300TIP3 H129944 3.004 2.368 0.092 -0.7091 -0.9621 1.7523 4300TIP3 H229945 2.940 2.504 0.108 -1.9576 -1.4585 1.1023 4301TIP3 OH229946 4.043 3.249 5.304 0.7048 -0.4785 0.5643 4301TIP3 H129947 4.026 3.320 5.366 0.9082 0.6435 -0.6373 4301TIP3 H229948 3.959 3.235 5.260 0.8781 -0.4086 0.2118 4302TIP3 OH229949 0.570 3.162 7.357 0.6878 0.3014 0.3259 4302TIP3 H129950 0.587 3.068 7.353 0.7086 0.0666 3.5257 4302TIP3 H229951 0.622 3.192 7.432 -1.8942 2.2117 1.4804 4303TIP3 OH229952 6.000 3.475 6.959 0.6695 0.5090 0.0359 4303TIP3 H129953 6.025 3.561 6.992 0.5923 0.7010 -0.3879 4303TIP3 H229954 6.079 3.422 6.964 0.3990 0.2131 1.5031 4304TIP3 OH229955 1.716 3.033 1.276 0.0160 -0.0310 0.3310 4304TIP3 H129956 1.769 3.109 1.251 1.8949 -1.5869 -0.6294 4304TIP3 H229957 1.626 3.061 1.259 0.6380 1.9892 0.0472 4305TIP3 OH229958 4.864 4.057 7.408 -0.1531 -0.6298 0.1660 4305TIP3 H129959 4.806 4.124 7.445 -0.4221 -0.3713 -0.7006 4305TIP3 H229960 4.810 4.013 7.342 0.5726 -0.5395 -0.4881 4306TIP3 OH229961 3.813 6.426 1.105 0.1277 -0.4564 -0.9058 4306TIP3 H129962 3.719 6.412 1.114 -0.0104 0.6458 -0.5800 4306TIP3 H229963 3.821 0.026 1.072 1.1252 0.0592 0.6590 4307TIP3 OH229964 1.495 6.029 0.575 0.3676 0.1377 -0.2344 4307TIP3 H129965 1.532 6.117 0.565 -1.9380 1.0978 -0.8806 4307TIP3 H229966 1.497 6.013 0.669 -1.2957 1.9010 0.1452 4308TIP3 OH229967 2.202 2.038 1.713 0.7192 0.2390 -0.1950 4308TIP3 H129968 2.183 2.073 1.801 1.0989 2.4538 -0.9338 4308TIP3 H229969 2.280 1.985 1.725 1.1794 1.0796 0.7034 4309TIP3 OH229970 5.709 0.863 0.524 -0.6763 0.2430 -0.6119 4309TIP3 H129971 5.771 0.902 0.462 0.6275 -1.2483 -0.3085 4309TIP3 H229972 5.743 0.775 0.539 -1.8901 0.0085 0.9618 4310TIP3 OH229973 3.295 0.432 0.482 -0.3589 -0.7139 -0.2462 4310TIP3 H129974 3.210 0.455 0.445 0.0576 1.7124 0.1285 4310TIP3 H229975 3.279 0.423 0.576 -0.1919 -0.1635 -0.1636 4311TIP3 OH229976 5.942 4.650 6.375 0.1613 -0.6546 -0.5183 4311TIP3 H129977 5.899 4.641 6.290 -1.1494 -0.3066 0.0878 4311TIP3 H229978 5.985 4.566 6.389 0.9977 -0.4831 -1.8312 4312TIP3 OH229979 0.136 2.810 5.955 -0.3332 0.1666 0.3853 4312TIP3 H129980 0.067 2.763 6.001 0.7465 -1.0248 0.8458 4312TIP3 H229981 0.183 2.742 5.907 -0.0139 1.0793 -0.6357 4313TIP3 OH229982 2.567 3.939 0.496 0.1213 0.0124 -0.5792 4313TIP3 H129983 2.575 3.999 0.570 -1.4229 0.1136 -0.4628 4313TIP3 H229984 2.587 3.993 0.419 1.9813 -0.1540 -0.2600 4314TIP3 OH229985 2.937 3.753 7.133 -0.1668 0.0567 -0.1673 4314TIP3 H129986 2.902 3.678 7.180 -1.0319 -0.9070 -2.2370 4314TIP3 H229987 2.904 3.829 7.181 -0.8857 -0.8654 0.8457 4315TIP3 OH229988 5.892 1.564 0.244 0.6826 -0.8127 -0.2205 4315TIP3 H129989 5.873 1.601 0.330 -2.5718 0.2704 -1.2568 4315TIP3 H229990 5.847 1.479 0.244 1.6840 -1.3585 -0.4693 4316TIP3 OH229991 0.143 5.880 0.170 0.1613 -0.2420 0.1881 4316TIP3 H129992 0.147 5.812 0.237 -2.2986 -0.1810 0.5205 4316TIP3 H229993 0.098 5.838 0.096 -1.3211 0.9097 0.3691 4317TIP3 OH229994 1.017 5.996 2.024 -0.8843 -0.0150 0.4950 4317TIP3 H129995 1.084 6.042 1.973 -0.3658 -1.1382 0.1414 4317TIP3 H229996 0.958 5.960 1.958 0.9759 -3.3408 0.4521 4318TIP3 OH229997 5.770 4.815 1.002 0.9571 0.6755 -0.1490 4318TIP3 H129998 5.712 4.766 0.944 1.4423 0.5025 -0.4956 4318TIP3 H229999 5.713 4.880 1.043 -0.0332 -1.0765 1.4350 4319TIP3 OH230000 0.281 3.112 1.604 1.0619 -0.3383 0.4629 4319TIP3 H130001 0.255 3.046 1.669 1.7177 -0.0933 0.9860 4319TIP3 H230002 0.215 3.182 1.613 -1.2645 -2.0108 -1.9450 4320TIP3 OH230003 3.797 2.453 7.514 -0.4286 -0.0456 0.1972 4320TIP3 H130004 3.716 2.414 7.480 -1.4154 0.8884 1.3733 4320TIP3 H230005 3.776 2.546 0.001 0.8488 0.2343 0.4745 4321TIP3 OH230006 0.807 0.285 0.352 -0.1723 -0.5506 -0.1374 4321TIP3 H130007 0.811 0.335 0.433 0.4211 -0.3417 -0.2845 4321TIP3 H230008 0.896 0.251 0.341 -0.1396 -0.2383 -0.9015 4322TIP3 OH230009 4.322 5.672 6.292 0.8007 -0.0078 -0.3572 4322TIP3 H130010 4.356 5.585 6.273 0.1824 -0.1055 -1.0638 4322TIP3 H230011 4.232 5.669 6.261 -0.2858 -0.1470 2.5430 4323TIP3 OH230012 2.669 1.761 7.091 -0.8352 -0.2473 -0.3146 4323TIP3 H130013 2.697 1.787 7.179 -1.3076 0.1409 -0.2763 4323TIP3 H230014 2.737 1.795 7.033 0.6878 -2.4391 0.0614 4324TIP3 OH230015 6.258 0.934 1.563 -0.1055 -0.5392 0.0765 4324TIP3 H130016 6.187 0.997 1.575 -1.9537 -2.3624 -0.4878 4324TIP3 H230017 6.274 0.898 1.650 -0.8064 -1.0263 0.0122 4325TIP3 OH230018 1.241 5.241 2.513 0.3801 -0.3583 0.1583 4325TIP3 H130019 1.321 5.198 2.543 -0.1616 -2.0914 -0.7078 4325TIP3 H230020 1.245 5.235 2.418 -0.1623 0.7496 0.0515 4326TIP3 OH230021 2.935 0.898 6.507 0.1821 0.6527 -0.3448 4326TIP3 H130022 2.983 0.981 6.505 -1.8894 2.0274 1.6913 4326TIP3 H230023 2.987 0.839 6.453 3.1979 2.4745 0.3477 4327TIP3 OH230024 2.249 0.769 6.537 0.2547 0.2190 0.0794 4327TIP3 H130025 2.329 0.771 6.590 0.0076 1.2072 0.4514 4327TIP3 H230026 2.280 0.759 6.447 0.7915 0.4256 0.2362 4328TIP3 OH230027 6.016 1.144 1.492 -0.5622 -0.4253 0.2112 4328TIP3 H130028 5.950 1.211 1.473 0.4200 0.3935 -0.4621 4328TIP3 H230029 6.077 1.188 1.552 -0.1503 -0.8658 0.1161 4329TIP3 OH230030 4.655 0.879 0.110 -0.0344 0.1578 -0.7654 4329TIP3 H130031 4.668 0.839 0.024 2.6257 2.3458 -1.5387 4329TIP3 H230032 4.743 0.901 0.139 -0.9399 0.3122 2.1734 4330TIP3 OH230033 0.522 0.964 6.865 -0.5830 0.0189 0.2106 4330TIP3 H130034 0.520 1.059 6.859 -0.1138 -0.0671 -2.6601 4330TIP3 H230035 0.613 0.943 6.885 0.0196 0.1466 -2.1703 4331TIP3 OH230036 5.140 1.806 0.717 -0.5928 -0.1943 0.3157 4331TIP3 H130037 5.201 1.813 0.644 0.5021 -1.2371 1.0864 4331TIP3 H230038 5.101 1.719 0.707 -1.5780 0.2439 0.1463 4332TIP3 OH230039 3.959 6.103 0.002 -0.8251 -0.4077 0.0577 4332TIP3 H130040 3.971 6.191 0.039 -0.0237 -0.4182 -0.1577 4332TIP3 H230041 4.017 6.048 0.054 1.5258 -0.1729 -2.1319 4333TIP3 OH230042 2.795 5.911 1.913 -0.2089 0.6284 0.3221 4333TIP3 H130043 2.712 5.930 1.957 -0.8150 0.6451 -0.8009 4333TIP3 H230044 2.809 5.818 1.929 -2.1730 -0.2263 -2.1997 4334TIP3 OH230045 1.122 6.000 0.594 -0.4606 0.3018 -0.1897 4334TIP3 H130046 1.218 6.007 0.587 -0.4219 -0.4678 -0.4442 4334TIP3 H230047 1.104 6.016 0.687 0.0405 -0.8701 0.1222 4335TIP3 OH230048 0.552 3.760 1.009 -0.1138 -0.4039 0.6562 4335TIP3 H130049 0.594 3.774 1.093 -1.0425 -1.1490 1.2621 4335TIP3 H230050 0.619 3.785 0.944 0.6239 0.1154 1.5976 4336TIP3 OH230051 0.175 4.040 5.950 0.3947 0.2680 0.0032 4336TIP3 H130052 0.223 3.964 5.917 0.2345 0.2724 -0.2392 4336TIP3 H230053 0.107 4.056 5.885 0.8432 1.0351 -0.2917 4337TIP3 OH230054 3.993 2.095 1.212 0.2585 -0.2433 0.0575 4337TIP3 H130055 3.929 2.093 1.141 -2.1592 -0.2655 2.1018 4337TIP3 H230056 4.019 2.187 1.218 -2.5092 0.5844 1.4956 4338TIP3 OH230057 5.023 5.683 6.844 -0.0072 -0.4464 0.5673 4338TIP3 H130058 5.010 5.633 6.763 -1.1916 1.8068 -0.7435 4338TIP3 H230059 5.100 5.738 6.826 -1.9600 2.2327 -0.3424 4339TIP3 OH230060 1.650 2.558 7.270 -0.4227 0.2474 0.2153 4339TIP3 H130061 1.737 2.534 7.238 -0.0608 0.5065 0.9703 4339TIP3 H230062 1.627 2.488 7.333 -0.9513 -0.0496 -0.2945 4340TIP3 OH230063 0.253 2.566 0.031 0.3548 0.5975 0.8081 4340TIP3 H130064 0.203 2.560 0.112 0.8360 0.1279 1.0719 4340TIP3 H230065 0.203 2.515 7.493 0.2005 0.6123 0.9185 4341TIP3 OH230066 6.479 4.172 6.897 -0.2682 0.1692 0.4008 4341TIP3 H130067 0.044 4.199 6.822 -0.1139 -1.2174 -0.0044 4341TIP3 H230068 0.022 4.226 6.969 2.9868 -1.8029 0.6420 4342TIP3 OH230069 3.404 0.034 0.571 0.2118 0.0713 0.4549 4342TIP3 H130070 3.380 6.463 0.642 1.8196 -0.7803 0.3169 4342TIP3 H230071 3.408 0.120 0.613 -0.2099 -0.2082 1.0845 4343TIP3 OH230072 1.529 1.749 0.484 0.1883 0.0083 0.0441 4343TIP3 H130073 1.588 1.823 0.500 0.0776 -0.1798 1.4629 4343TIP3 H230074 1.475 1.744 0.563 -2.2587 0.6206 -1.4554 4344TIP3 OH230075 3.406 4.030 0.127 0.3700 -0.2760 0.1503 4344TIP3 H130076 3.354 4.015 0.206 1.6187 -1.9424 0.7142 4344TIP3 H230077 3.400 3.947 0.078 0.7528 0.2473 -0.8068 4345TIP3 OH230078 4.821 2.174 6.878 -0.0785 0.1703 -0.5592 4345TIP3 H130079 4.826 2.160 6.783 2.3953 2.3156 -0.8652 4345TIP3 H230080 4.834 2.088 6.916 1.3161 -0.3960 -2.2052 4346TIP3 OH230081 2.776 3.506 5.926 0.5247 -0.3386 -0.2339 4346TIP3 H130082 2.782 3.451 5.848 -1.5037 1.8713 -2.1565 4346TIP3 H230083 2.805 3.592 5.896 0.0551 0.4836 1.5529 4347TIP3 OH230084 5.947 2.680 7.473 -0.4774 -0.7781 0.0118 4347TIP3 H130085 5.887 2.724 7.413 -1.6604 -0.6040 1.2764 4347TIP3 H230086 5.905 2.596 7.492 -0.1514 -0.8090 0.6268 4348TIP3 OH230087 4.201 0.088 1.363 -0.0408 0.0866 -0.2119 4348TIP3 H130088 4.131 0.063 1.424 0.7427 -2.2945 -0.1982 4348TIP3 H230089 4.155 0.105 1.281 -0.7172 -1.3309 -0.1721 4349TIP3 OH230090 4.205 2.528 2.018 -0.5376 -0.2078 -0.5437 4349TIP3 H130091 4.196 2.622 2.035 -1.9328 -0.5783 0.9809 4349TIP3 H230092 4.116 2.494 2.023 -0.1678 -1.5194 -1.9351 4350TIP3 OH230093 3.390 3.568 5.978 0.3351 -0.0470 0.0903 4350TIP3 H130094 3.470 3.618 5.962 0.6618 -0.5604 0.0915 4350TIP3 H230095 3.364 3.592 6.068 0.8478 -0.3730 0.3267 4351TIP3 OH230096 0.130 1.969 1.198 -0.1534 -0.5950 0.2145 4351TIP3 H130097 0.107 2.057 1.171 -1.0275 -0.7223 0.5227 4351TIP3 H230098 0.124 1.916 1.118 -0.5271 -0.5467 0.2099 4352TIP3 OH230099 3.556 4.431 1.042 0.1150 0.0358 0.5616 4352TIP3 H130100 3.493 4.447 0.972 -0.0142 -3.0476 -0.1464 4352TIP3 H230101 3.626 4.494 1.026 -0.1153 -0.2884 -2.1087 4353TIP3 OH230102 0.997 3.597 0.117 0.6908 0.5292 0.0411 4353TIP3 H130103 1.088 3.628 0.111 1.3736 -1.4232 -0.5768 4353TIP3 H230104 0.967 3.592 0.027 -0.3095 1.8349 0.2800 4354TIP3 OH230105 4.919 4.682 1.229 -0.0383 -0.2283 0.5922 4354TIP3 H130106 4.991 4.635 1.188 -0.7791 -0.8785 -0.0038 4354TIP3 H230107 4.899 4.631 1.308 0.1596 -0.0466 0.7588 4355TIP3 OH230108 3.332 2.828 0.238 0.0703 -0.7999 -0.9259 4355TIP3 H130109 3.423 2.826 0.266 -0.4195 1.1465 1.0297 4355TIP3 H230110 3.284 2.788 0.310 -0.9680 1.8557 -0.0477 4356TIP3 OH230111 0.580 5.217 6.197 0.0375 0.1297 -0.1687 4356TIP3 H130112 0.573 5.124 6.219 0.4036 0.3731 1.0078 4356TIP3 H230113 0.586 5.218 6.101 -1.9735 -0.9143 -0.3579 4357TIP3 OH230114 3.589 3.845 6.763 0.1208 -0.5006 -0.0689 4357TIP3 H130115 3.670 3.896 6.769 1.7879 -3.0459 2.2492 4357TIP3 H230116 3.524 3.897 6.809 1.0868 0.5851 0.1088 4358TIP3 OH230117 3.507 5.228 1.783 -0.0079 -0.2196 1.0254 4358TIP3 H130118 3.442 5.162 1.761 -1.0178 1.1409 -0.3121 4358TIP3 H230119 3.481 5.305 1.733 0.7044 1.4296 3.0260 4359TIP3 OH230120 3.593 1.904 6.527 0.1169 0.2894 -0.1427 4359TIP3 H130121 3.640 1.951 6.458 -0.3384 0.0974 -0.5917 4359TIP3 H230122 3.661 1.880 6.590 0.8728 -1.1735 -1.4404 4360TIP3 OH230123 5.288 6.131 6.614 -0.4411 -0.0786 0.1232 4360TIP3 H130124 5.357 6.075 6.578 -1.6243 -1.6704 0.2449 4360TIP3 H230125 5.279 6.201 6.550 0.5527 -0.4290 -0.4231 4361TIP3 OH230126 3.794 6.414 6.998 -0.1504 -0.5706 0.1312 4361TIP3 H130127 3.766 6.386 6.911 -0.1634 0.8575 -0.3510 4361TIP3 H230128 3.829 6.334 7.038 1.7781 -0.8816 -1.9558 4362TIP3 OH230129 0.673 1.533 7.012 -0.4867 0.4519 -0.1023 4362TIP3 H130130 0.713 1.500 6.931 1.1901 -1.5277 1.4074 4362TIP3 H230131 0.609 1.466 7.035 -1.3075 1.2543 -0.0352 4363TIP3 OH230132 1.708 3.455 6.457 0.0364 0.4174 -0.3522 4363TIP3 H130133 1.640 3.398 6.492 0.8955 -0.0367 0.6373 4363TIP3 H230134 1.761 3.397 6.402 1.0215 0.1808 0.8021 4364TIP3 OH230135 1.333 2.254 5.999 0.1837 -0.0078 -0.7100 4364TIP3 H130136 1.318 2.160 6.002 0.6093 -0.0552 1.1664 4364TIP3 H230137 1.427 2.264 5.980 1.0711 -0.1525 2.8260 4365TIP3 OH230138 0.142 6.237 7.117 0.1802 0.0256 -0.3623 4365TIP3 H130139 0.132 6.331 7.105 1.9067 -0.0802 -4.0705 4365TIP3 H230140 0.236 6.222 7.113 -0.0932 -1.9178 -0.6352 4366TIP3 OH230141 2.505 2.651 2.218 -0.2422 0.9359 -0.2718 4366TIP3 H130142 2.559 2.580 2.251 -0.2026 0.7712 -0.6952 4366TIP3 H230143 2.435 2.608 2.168 -0.4905 1.1710 -0.1336 4367TIP3 OH230144 6.394 1.186 0.200 -0.6238 -0.8083 0.0350 4367TIP3 H130145 6.368 1.277 0.186 -0.3664 -0.6984 0.2607 4367TIP3 H230146 6.393 1.146 0.112 -0.7665 -0.5965 -0.0584 4368TIP3 OH230147 4.219 5.926 0.638 -0.3108 0.3024 -0.2163 4368TIP3 H130148 4.176 6.011 0.638 -0.3950 0.3270 -2.8687 4368TIP3 H230149 4.170 5.874 0.575 0.3629 -1.3981 0.5974 4369TIP3 OH230150 0.593 4.060 7.098 -0.0943 -0.1407 0.3851 4369TIP3 H130151 0.611 4.094 7.186 -0.6258 -0.5354 0.6487 4369TIP3 H230152 0.623 4.130 7.039 -0.4036 0.4372 0.8985 4370TIP3 OH230153 1.054 2.938 6.967 0.0910 0.2913 0.2879 4370TIP3 H130154 1.009 2.856 6.988 -0.7754 0.4355 -0.8848 4370TIP3 H230155 1.130 2.911 6.915 -0.3368 0.2207 -0.3234 4371TIP3 OH230156 3.268 5.235 1.961 -0.1614 0.5843 -0.1572 4371TIP3 H130157 3.336 5.187 1.914 -0.4978 0.0546 -0.1047 4371TIP3 H230158 3.272 5.202 2.050 -2.2675 -1.4744 -0.7101 4372TIP3 OH230159 1.670 5.526 6.115 0.1485 -0.4457 0.1932 4372TIP3 H130160 1.577 5.538 6.137 0.3694 -2.4402 2.5908 4372TIP3 H230161 1.696 5.447 6.162 3.3094 0.5614 0.3558 4373TIP3 OH230162 0.537 0.484 1.233 -0.0235 -0.3634 -0.1013 4373TIP3 H130163 0.495 0.499 1.317 0.9152 -3.6483 1.1121 4373TIP3 H230164 0.630 0.491 1.251 0.1792 -0.8038 -0.9248 4374TIP3 OH230165 3.360 0.723 6.156 0.0349 0.1221 0.0385 4374TIP3 H130166 3.442 0.771 6.171 0.4735 -0.6062 0.0539 4374TIP3 H230167 3.329 0.754 6.071 -0.2492 1.1915 0.5123 4375TIP3 OH230168 3.553 0.638 1.036 -0.1894 -0.2170 0.1796 4375TIP3 H130169 3.641 0.650 1.073 -0.2133 -0.1845 0.2266 4375TIP3 H230170 3.548 0.701 0.965 0.4273 -1.3552 -0.9091 4376TIP3 OH230171 0.768 3.298 0.522 -0.0208 0.2948 0.6744 4376TIP3 H130172 0.822 3.262 0.452 -1.9032 0.4692 -0.9599 4376TIP3 H230173 0.714 3.225 0.552 -0.7441 0.6983 0.4012 4377TIP3 OH230174 2.548 6.196 1.264 -0.4889 -0.2030 0.3115 4377TIP3 H130175 2.619 6.259 1.262 -1.7736 1.3654 1.4326 4377TIP3 H230176 2.586 6.117 1.302 1.1235 -0.1027 -0.9979 4378TIP3 OH230177 5.750 3.600 0.827 -0.0164 0.5136 -0.7335 4378TIP3 H130178 5.683 3.541 0.793 1.8189 -3.1442 1.3683 4378TIP3 H230179 5.740 3.596 0.922 1.3262 2.2810 -0.4516 4379TIP3 OH230180 2.617 4.842 6.870 -0.0278 -0.6306 0.1847 4379TIP3 H130181 2.692 4.869 6.817 0.6177 -0.5411 1.1144 4379TIP3 H230182 2.603 4.750 6.846 -0.7538 -0.1703 -1.2776 4380TIP3 OH230183 5.137 3.853 6.252 0.1452 0.0276 -0.5206 4380TIP3 H130184 5.175 3.810 6.175 0.6667 0.0379 -0.2726 4380TIP3 H230185 5.074 3.789 6.286 1.1504 -0.6877 0.0320 4381TIP3 OH230186 3.473 4.964 5.864 -0.4509 -0.2160 -0.5582 4381TIP3 H130187 3.488 4.957 5.769 -0.4919 1.5309 -0.7282 4381TIP3 H230188 3.378 4.975 5.872 -0.2296 2.4450 -0.5971 4382TIP3 OH230189 2.142 3.901 0.337 -0.4748 -0.0986 -0.0848 4382TIP3 H130190 2.164 3.948 0.418 0.4690 -0.5072 -0.0886 4382TIP3 H230191 2.088 3.963 0.287 -1.2858 0.0603 0.9581 4383TIP3 OH230192 4.039 6.330 0.369 -0.1846 -0.4186 0.1042 4383TIP3 H130193 4.092 6.258 0.336 -0.0634 -0.7724 1.0470 4383TIP3 H230194 4.096 6.375 0.431 -1.0754 -0.9920 1.3662 4384TIP3 OH230195 2.841 5.546 6.348 0.2781 0.4899 -0.2373 4384TIP3 H130196 2.880 5.482 6.408 -2.0401 1.0548 2.0641 4384TIP3 H230197 2.792 5.493 6.285 0.7689 -0.0689 -0.1595 4385TIP3 OH230198 3.984 1.811 2.103 0.7677 0.1843 -0.1457 4385TIP3 H130199 3.908 1.752 2.102 0.1114 0.8899 2.2063 4385TIP3 H230200 3.950 1.893 2.066 0.2107 0.6177 1.2439 4386TIP3 OH230201 4.563 4.406 6.418 0.7588 -0.6417 -0.6908 4386TIP3 H130202 4.657 4.386 6.416 1.7130 2.6480 2.0845 4386TIP3 H230203 4.558 4.498 6.392 -1.5122 -0.3073 0.6860 4387TIP3 OH230204 0.731 0.726 0.360 0.4026 0.6468 -0.1344 4387TIP3 H130205 0.673 0.650 0.363 0.2293 0.7906 0.3156 4387TIP3 H230206 0.738 0.754 0.451 2.8614 -0.6162 0.1459 4388TIP3 OH230207 1.650 3.092 5.908 -0.5682 0.1537 -0.8432 4388TIP3 H130208 1.646 3.178 5.866 1.0824 2.0549 2.4614 4388TIP3 H230209 1.742 3.066 5.901 0.2473 1.4699 2.8946 4389TIP3 OH230210 3.056 5.928 6.778 0.8000 -0.0601 0.4843 4389TIP3 H130211 3.087 6.010 6.816 0.4984 0.2737 0.0215 4389TIP3 H230212 2.988 5.898 6.839 0.9068 0.0323 0.6510 4390TIP3 OH230213 6.007 5.736 0.049 0.1815 -0.2883 0.3559 4390TIP3 H130214 6.048 5.814 0.012 0.7811 0.1587 1.8823 4390TIP3 H230215 6.010 5.750 0.143 -0.9661 -1.5392 0.6125 4391TIP3 OH230216 2.075 6.220 6.372 0.2385 -0.7133 -0.4512 4391TIP3 H130217 2.097 6.181 6.287 1.6880 -1.7645 0.3721 4391TIP3 H230218 2.153 6.208 6.425 0.7963 3.3769 -0.0755 4392TIP3 OH230219 5.090 1.784 0.382 -0.1799 -0.1811 0.0752 4392TIP3 H130220 5.157 1.824 0.438 0.2458 1.0899 -1.2864 4392TIP3 H230221 5.129 1.784 0.294 -1.6081 -0.2580 -0.5824 4393TIP3 OH230222 4.770 6.160 1.175 0.0937 -0.4335 -0.1377 4393TIP3 H130223 4.798 6.151 1.266 -1.8704 -0.7843 0.4726 4393TIP3 H230224 4.809 6.085 1.130 -0.0063 -1.0099 0.7152 4394TIP3 OH230225 0.885 2.857 0.879 0.1071 -0.1420 -0.6992 4394TIP3 H130226 0.838 2.866 0.796 0.3846 -0.1156 -0.8539 4394TIP3 H230227 0.911 2.765 0.883 -2.2180 -0.8327 0.6127 4395TIP3 OH230228 3.654 1.792 0.454 0.3420 -0.0786 0.2426 4395TIP3 H130229 3.725 1.812 0.392 -0.5708 1.6235 -0.2995 4395TIP3 H230230 3.578 1.837 0.419 -1.2055 -2.3441 0.5067 4396TIP3 OH230231 5.787 5.557 0.788 -0.6038 -0.1307 0.1385 4396TIP3 H130232 5.770 5.537 0.880 0.2966 -1.5268 0.0227 4396TIP3 H230233 5.785 5.653 0.783 2.8104 0.2275 2.3584 4397TIP3 OH230234 1.940 0.543 5.118 -0.3859 0.3014 0.3691 4397TIP3 H130235 1.952 0.604 5.192 -0.4777 1.4572 -0.5383 4397TIP3 H230236 1.906 0.463 5.158 0.9052 0.4043 1.7574 4398TIP3 OH230237 4.648 6.128 0.561 -0.1732 0.4251 -0.2308 4398TIP3 H130238 4.663 6.090 0.474 -0.3274 -0.8335 0.2689 4398TIP3 H230239 4.573 6.187 0.549 0.5270 1.1537 -1.1808 4399TIP3 OH230240 3.749 6.327 5.862 -0.3942 -0.4023 -0.6695 4399TIP3 H130241 3.716 6.243 5.832 -1.7311 0.4303 -1.6690 4399TIP3 H230242 3.791 6.366 5.785 0.9126 -0.4494 -0.0187 4400TIP3 OH230243 1.370 4.544 0.217 0.3279 -0.9241 0.4809 4400TIP3 H130244 1.451 4.595 0.215 0.0999 -0.4559 2.1840 4400TIP3 H230245 1.327 4.569 0.298 -1.8318 -0.7486 -0.6505 4401TIP3 OH230246 2.474 4.079 6.304 0.3390 0.7954 -0.4807 4401TIP3 H130247 2.397 4.027 6.280 -0.6292 0.9511 1.9630 4401TIP3 H230248 2.453 4.167 6.273 1.5792 0.0716 -3.8006 4402TIP3 OH230249 0.027 4.518 6.623 0.2520 0.2757 0.0032 4402TIP3 H130250 0.075 4.576 6.565 0.9115 1.0854 1.3023 4402TIP3 H230251 0.088 4.501 6.695 -0.3579 -1.0828 0.2277 4403TIP3 OH230252 3.349 5.806 0.164 -0.2682 -0.2528 0.1316 4403TIP3 H130253 3.319 5.757 0.087 -0.5205 -1.3031 0.8765 4403TIP3 H230254 3.276 5.864 0.185 -0.0473 0.3307 -0.6369 4404TIP3 OH230255 2.260 0.680 5.928 -0.5216 -0.2990 0.0983 4404TIP3 H130256 2.265 0.746 5.859 0.3030 1.6088 1.8767 4404TIP3 H230257 2.322 0.612 5.901 -0.5225 0.1773 -1.2055 4405TIP3 OH230258 2.019 1.430 6.872 -0.3997 0.1151 0.8688 4405TIP3 H130259 2.102 1.474 6.853 -0.1683 0.1091 1.8232 4405TIP3 H230260 1.984 1.408 6.786 -0.3917 1.9220 0.3534 4406TIP3 OH230261 4.413 2.314 2.078 1.0692 0.7020 0.4485 4406TIP3 H130262 4.382 2.234 2.034 1.0107 1.2692 -0.5642 4406TIP3 H230263 4.347 2.380 2.056 2.2283 1.5687 -0.5483 4407TIP3 OH230264 3.447 5.566 0.271 -0.1129 -0.2943 0.5208 4407TIP3 H130265 3.487 5.514 0.201 -0.9491 0.4850 -0.5489 4407TIP3 H230266 3.432 5.652 0.232 -1.0922 -0.0057 1.4950 4408TIP3 OH230267 5.340 3.794 0.171 0.0074 -0.3911 -0.0527 4408TIP3 H130268 5.410 3.749 0.122 -0.5556 0.8995 -2.1590 4408TIP3 H230269 5.313 3.730 0.237 0.8584 -2.2327 -1.3790 4409TIP3 OH230270 4.188 4.207 1.100 0.2865 0.1355 0.9117 4409TIP3 H130271 4.164 4.140 1.164 -0.4006 0.4866 1.0369 4409TIP3 H230272 4.111 4.214 1.043 0.4608 0.6119 0.7260 4410TIP3 OH230273 0.146 4.379 1.401 0.2291 0.2719 -0.1381 4410TIP3 H130274 0.190 4.325 1.466 -2.1353 -1.1076 0.3944 4410TIP3 H230275 0.088 4.436 1.451 -0.2010 0.5493 -0.9296 4411TIP3 OH230276 2.779 0.673 0.990 0.3324 -0.0775 -0.1653 4411TIP3 H130277 2.856 0.658 0.935 0.2504 -0.8976 -0.0731 4411TIP3 H230278 2.760 0.766 0.980 -0.3460 -0.3980 -2.3962 4412TIP3 OH230279 1.862 2.653 6.286 -0.4820 -0.7007 -0.0863 4412TIP3 H130280 1.940 2.649 6.341 -1.1033 0.1713 0.8635 4412TIP3 H230281 1.891 2.617 6.202 1.4317 1.1786 -0.3140 4413TIP3 OH230282 1.658 4.477 6.478 0.1257 -0.1467 0.4929 4413TIP3 H130283 1.687 4.568 6.474 1.4274 -0.5904 -1.0490 4413TIP3 H230284 1.656 4.457 6.572 -0.3819 1.4982 0.8683 4414TIP3 OH230285 5.611 0.129 1.406 0.8917 -0.2856 -0.2367 4414TIP3 H130286 5.516 0.122 1.400 0.8380 0.6067 -0.8076 4414TIP3 H230287 5.626 0.212 1.452 1.4037 -1.2941 1.4735 4415TIP3 OH230288 3.834 4.227 0.409 -0.5905 -0.0961 0.3406 4415TIP3 H130289 3.922 4.239 0.445 0.2147 -1.9092 -0.8677 4415TIP3 H230290 3.843 4.153 0.348 -3.0088 -0.4841 0.3656 4416TIP3 OH230291 1.601 4.556 5.933 0.0558 0.2978 0.3402 4416TIP3 H130292 1.515 4.517 5.948 0.8320 -1.2925 0.8631 4416TIP3 H230293 1.627 4.524 5.847 -0.5810 2.2033 -0.6159 4417TIP3 OH230294 4.378 3.005 6.965 0.4347 -0.3078 -0.0119 4417TIP3 H130295 4.410 2.950 7.036 -0.5430 -0.1725 0.5498 4417TIP3 H230296 4.411 3.093 6.985 0.1818 -0.2750 0.2607 4418TIP3 OH230297 6.104 1.162 1.000 -0.4383 -0.4252 -0.0012 4418TIP3 H130298 6.178 1.214 0.971 1.9286 -2.5419 1.7458 4418TIP3 H230299 6.081 1.199 1.085 0.4937 -1.3957 0.7108 4419TIP3 OH230300 4.200 0.963 1.483 -0.5179 -0.1022 -0.2197 4419TIP3 H130301 4.211 0.869 1.466 -0.0265 -0.1400 0.2716 4419TIP3 H230302 4.129 0.967 1.547 1.8889 -0.4509 2.6926 4420TIP3 OH230303 0.553 3.369 7.170 -0.0208 -0.1381 -0.0626 4420TIP3 H130304 0.560 3.285 7.215 0.2778 0.2257 0.5867 4420TIP3 H230305 0.554 3.347 7.077 3.2029 -0.6739 0.0024 4421TIP3 OH230306 2.840 4.733 7.096 0.3862 0.3720 0.7497 4421TIP3 H130307 2.763 4.735 7.040 -0.7967 0.5498 2.3161 4421TIP3 H230308 2.892 4.808 7.069 0.7993 -0.5798 -1.3248 4422TIP3 OH230309 3.510 1.460 0.279 0.1652 -0.3115 -0.0597 4422TIP3 H130310 3.458 1.387 0.244 -1.5045 0.7632 0.0421 4422TIP3 H230311 3.487 1.534 0.222 1.2027 0.3294 0.3373 4423TIP3 OH230312 5.919 1.451 0.970 -0.4274 -0.1894 0.1988 4423TIP3 H130313 5.867 1.459 1.050 0.1798 0.1754 0.5712 4423TIP3 H230314 6.008 1.435 1.002 0.3523 2.6234 -0.2683 4424TIP3 OH230315 2.036 1.318 7.467 -0.2150 -0.1097 0.7357 4424TIP3 H130316 2.036 1.225 7.446 -1.3112 -0.2544 1.3072 4424TIP3 H230317 2.013 1.361 7.384 0.5834 -0.3100 0.3960 4425TIP3 OH230318 0.442 1.520 7.270 -0.6119 0.4036 0.5660 4425TIP3 H130319 0.347 1.531 7.274 -0.8619 -1.5021 1.0562 4425TIP3 H230320 0.476 1.581 7.336 -1.6011 0.2471 1.2400 4426TIP3 OH230321 2.512 5.547 0.428 0.7155 -0.1825 -0.4684 4426TIP3 H130322 2.541 5.593 0.350 0.4339 1.2211 0.2200 4426TIP3 H230323 2.531 5.455 0.410 1.8020 0.2445 -1.6693 4427TIP3 OH230324 3.387 4.177 6.610 0.1274 0.2110 -0.1210 4427TIP3 H130325 3.451 4.212 6.547 1.6885 0.1152 1.3522 4427TIP3 H230326 3.440 4.142 6.681 -1.5919 0.5118 1.3703 4428TIP3 OH230327 6.024 6.283 6.030 0.1992 0.3832 -0.1197 4428TIP3 H130328 5.997 6.288 5.938 -0.8816 -0.6896 0.1149 4428TIP3 H230329 5.997 6.367 6.067 0.1128 0.5975 -0.6600 4429TIP3 OH230330 4.416 1.807 6.668 -0.4194 -0.4190 0.3509 4429TIP3 H130331 4.494 1.836 6.622 -1.1332 1.5480 0.2823 4429TIP3 H230332 4.362 1.766 6.600 0.4331 -1.6263 0.3680 4430TIP3 OH230333 5.995 1.011 0.810 -0.1947 0.9159 -0.2250 4430TIP3 H130334 6.014 1.062 0.888 0.2135 0.9100 -0.3212 4430TIP3 H230335 6.051 0.934 0.816 -1.6284 -0.1255 0.4972 4431TIP3 OH230336 5.728 0.267 5.974 -0.5033 0.2198 -0.0013 4431TIP3 H130337 5.647 0.222 5.949 -0.6628 0.7533 -0.4406 4431TIP3 H230338 5.782 0.266 5.895 -0.5035 0.8046 -0.0079 4432TIP3 OH230339 1.856 6.426 7.215 -0.2019 -0.5490 0.4881 4432TIP3 H130340 1.761 6.412 7.212 0.0293 -2.3894 -0.0693 4432TIP3 H230341 1.888 6.388 7.133 0.8988 1.3467 -0.0049 4433TIP3 OH230342 2.834 5.090 0.890 0.1403 -0.1476 0.1679 4433TIP3 H130343 2.744 5.114 0.910 0.4280 -0.1584 1.6332 4433TIP3 H230344 2.862 5.153 0.824 -1.2358 -0.7765 -1.0614 4434TIP3 OH230345 1.581 1.473 0.387 -0.1946 0.0601 0.4422 4434TIP3 H130346 1.651 1.498 0.326 -2.1495 0.4653 -1.7888 4434TIP3 H230347 1.542 1.555 0.415 -0.8456 -0.1999 0.3225 4435TIP3 OH230348 2.802 6.337 1.352 -0.8803 -0.2754 -0.5254 4435TIP3 H130349 2.841 6.423 1.336 -0.1952 -0.5592 -0.4115 4435TIP3 H230350 2.795 6.331 1.447 0.2932 -0.8694 -0.4635 4436TIP3 OH230351 0.759 5.247 0.024 -0.0721 -0.0406 -0.0292 4436TIP3 H130352 0.721 5.249 0.111 -2.4859 -0.9848 -0.9632 4436TIP3 H230353 0.739 5.333 7.512 1.4950 0.5880 0.5121 4437TIP3 OH230354 2.249 2.489 1.502 -0.2584 -0.3192 0.1370 4437TIP3 H130355 2.176 2.456 1.555 -0.8231 0.1057 -0.3551 4437TIP3 H230356 2.216 2.571 1.465 0.8724 0.4585 0.7838 4438TIP3 OH230357 4.290 0.074 7.014 0.0410 -0.8831 0.1924 4438TIP3 H130358 4.360 0.133 7.042 0.6733 -2.0801 1.2550 4438TIP3 H230359 4.226 0.131 6.971 1.1726 0.3862 0.1220 4439TIP3 OH230360 0.506 1.336 7.083 0.4511 0.3914 0.1410 4439TIP3 H130361 0.499 1.394 7.158 1.5901 -0.4089 0.9011 4439TIP3 H230362 0.436 1.271 7.095 0.5815 0.3124 0.4682 4440TIP3 OH230363 4.263 2.197 5.968 0.5425 0.7439 0.5069 4440TIP3 H130364 4.234 2.217 5.879 0.8401 1.9464 0.6632 4440TIP3 H230365 4.206 2.250 6.024 -0.6700 -1.1364 1.1548 4441TIP3 OH230366 5.776 3.455 1.768 0.1093 0.3809 0.7940 4441TIP3 H130367 5.743 3.458 1.858 1.9434 -0.5257 1.5384 4441TIP3 H230368 5.740 3.374 1.732 1.1476 -0.4112 1.4793 4442TIP3 OH230369 6.171 5.711 6.529 0.3522 0.2154 0.1930 4442TIP3 H130370 6.233 5.783 6.521 0.3644 0.0875 -1.2753 4442TIP3 H230371 6.115 5.734 6.603 3.1585 -0.4647 2.7087 4443TIP3 OH230372 5.069 0.168 6.396 -0.1553 -0.2973 0.3006 4443TIP3 H130373 5.027 0.118 6.466 -1.9491 1.1023 0.3129 4443TIP3 H230374 5.141 0.215 6.438 -1.4751 0.8628 1.3741 4444TIP3 OH230375 2.546 0.229 5.701 0.0803 0.2144 -0.4484 4444TIP3 H130376 2.538 0.299 5.636 3.2296 0.2295 -1.0157 4444TIP3 H230377 2.623 0.179 5.672 0.8866 -0.5191 2.5713 4445TIP3 OH230378 1.722 1.118 7.406 -0.1029 0.2236 -0.0530 4445TIP3 H130379 1.805 1.127 7.359 0.6081 1.1039 1.2774 4445TIP3 H230380 1.712 1.202 7.451 0.2085 -1.1601 2.8021 4446TIP3 OH230381 0.821 0.412 1.093 0.4123 0.5189 0.0050 4446TIP3 H130382 0.817 0.456 1.178 -0.0102 2.1241 -0.8121 4446TIP3 H230383 0.873 0.470 1.038 1.3283 -0.8719 -0.6491 4447TIP3 OH230384 4.092 2.901 0.053 0.5073 -0.2230 0.2029 4447TIP3 H130385 4.153 2.899 0.126 1.1314 1.9890 -0.1905 4447TIP3 H230386 4.130 2.841 7.513 0.6069 -1.2196 1.1573 4448TIP3 OH230387 2.776 2.580 0.812 -0.2159 0.2428 0.4712 4448TIP3 H130388 2.825 2.626 0.744 -2.3612 2.4521 0.3096 4448TIP3 H230389 2.805 2.619 0.894 1.6172 -1.7168 0.8521 4449TIP3 OH230390 1.423 3.998 6.312 -1.1345 -0.6147 0.1263 4449TIP3 H130391 1.328 3.998 6.326 -1.2065 -2.3994 -0.0749 4449TIP3 H230392 1.460 4.019 6.397 -1.7034 -1.7663 0.6816 4450TIP3 OH230393 4.157 1.605 1.368 0.4304 -0.2263 0.0113 4450TIP3 H130394 4.205 1.533 1.326 -0.6197 -0.6446 -0.4951 4450TIP3 H230395 4.134 1.664 1.297 2.0334 1.1122 0.5243 4451TIP3 OH230396 0.588 5.182 0.233 0.0498 -0.2253 -0.3628 4451TIP3 H130397 0.633 5.109 0.277 -0.3334 -0.1633 0.1507 4451TIP3 H230398 0.518 5.139 0.183 -1.0069 -0.1482 0.9669 4452TIP3 OH230399 5.752 1.160 0.726 -0.6087 0.4465 0.4171 4452TIP3 H130400 5.806 1.081 0.732 0.6201 1.2287 0.0096 4452TIP3 H230401 5.712 1.156 0.639 -0.6463 0.2182 0.4452 4453TIP3 OH230402 3.923 0.276 0.074 0.5395 -0.4645 -0.2348 4453TIP3 H130403 3.846 0.285 0.017 -0.0173 0.9657 0.6777 4453TIP3 H230404 3.886 0.256 0.160 1.2738 -1.0138 -0.0461 4454TIP3 OH230405 1.752 2.948 0.979 0.5687 -0.2747 -0.3703 4454TIP3 H130406 1.713 2.926 0.894 0.0061 -1.8121 0.2648 4454TIP3 H230407 1.695 3.017 1.014 -0.5468 -1.2311 -0.2513 4455TIP3 OH230408 6.299 5.704 1.889 0.3236 -0.3655 -0.1177 4455TIP3 H130409 6.333 5.793 1.899 -1.5484 0.3009 0.7349 4455TIP3 H230410 6.374 5.647 1.906 1.2270 1.0386 0.7234 4456TIP3 OH230411 4.339 1.994 1.219 0.6463 -0.6712 -0.5513 4456TIP3 H130412 4.324 2.072 1.166 -1.7416 -2.2502 -2.4195 4456TIP3 H230413 4.286 2.008 1.298 1.1663 0.0516 -0.3177 4457TIP3 OH230414 0.205 2.572 5.840 0.3750 -1.2834 -0.2617 4457TIP3 H130415 0.277 2.509 5.845 -0.8578 -2.7208 0.2336 4457TIP3 H230416 0.133 2.523 5.800 0.0875 0.5650 -2.2074 4458TIP3 OH230417 5.349 0.378 6.846 0.2608 -0.1324 0.0941 4458TIP3 H130418 5.351 0.292 6.889 1.1259 -0.1413 0.0603 4458TIP3 H230419 5.278 0.425 6.890 -0.2884 -0.8917 0.0466 4459TIP3 OH230420 0.644 0.548 7.169 -0.2488 0.2235 -0.0330 4459TIP3 H130421 0.680 0.462 7.145 -0.6004 -0.2244 0.9829 4459TIP3 H230422 0.719 0.598 7.200 -0.4339 -0.7127 2.0923 4460TIP3 OH230423 4.770 1.438 6.604 -0.1230 0.0473 -0.0738 4460TIP3 H130424 4.787 1.356 6.556 0.2122 1.2054 -2.0630 4460TIP3 H230425 4.828 1.502 6.563 -1.9311 1.7836 -0.0713 4461TIP3 OH230426 1.295 2.706 6.590 0.2003 0.4139 -0.0911 4461TIP3 H130427 1.345 2.642 6.640 -1.2006 0.5584 1.5676 4461TIP3 H230428 1.310 2.681 6.498 1.5006 -0.8618 0.4211 4462TIP3 OH230429 0.155 0.723 7.049 -0.0075 -0.3993 0.0336 4462TIP3 H130430 0.142 0.674 6.968 1.7449 1.3756 -1.4108 4462TIP3 H230431 0.245 0.704 7.074 0.3749 1.2813 -0.0063 4463TIP3 OH230432 1.554 0.914 0.604 0.0624 0.2872 0.0247 4463TIP3 H130433 1.630 0.932 0.550 2.5873 -1.0889 2.8092 4463TIP3 H230434 1.538 0.996 0.652 0.7812 0.1397 0.5241 4464TIP3 OH230435 0.426 6.172 7.136 -0.2317 -0.0702 -0.2951 4464TIP3 H130436 0.451 6.264 7.133 0.9984 -0.2547 2.0610 4464TIP3 H230437 0.498 6.126 7.093 0.9892 -0.1610 1.7242 4465TIP3 OH230438 4.942 3.090 7.428 -0.6751 -0.2297 0.2760 4465TIP3 H130439 4.995 3.170 7.419 0.2446 -0.8504 0.0300 4465TIP3 H230440 4.890 3.086 7.347 0.1155 -0.4671 -0.2333 4466TIP3 OH230441 4.093 6.179 1.416 -0.3137 0.0876 0.5610 4466TIP3 H130442 4.124 6.097 1.379 1.8188 0.9844 0.2093 4466TIP3 H230443 4.171 6.234 1.422 -1.3839 1.5648 2.2160 4467TIP3 OH230444 4.247 0.876 7.351 -0.4264 0.1963 -0.1121 4467TIP3 H130445 4.208 0.960 7.328 -0.4928 -0.0334 -0.8757 4467TIP3 H230446 4.310 0.897 7.419 -1.7412 0.6039 1.0359 4468TIP3 OH230447 0.629 3.188 0.097 -0.5591 0.3726 0.1830 4468TIP3 H130448 0.686 3.262 0.115 -0.4926 0.3961 -0.1165 4468TIP3 H230449 0.548 3.209 0.144 -0.7299 0.8922 -0.3340 4469TIP3 OH230450 4.924 1.006 1.923 -0.0167 -0.4671 -0.3504 4469TIP3 H130451 4.952 0.932 1.868 -0.0283 -0.3830 -0.4686 4469TIP3 H230452 4.879 0.965 1.997 -2.5835 -0.5054 -1.8166 4470TIP3 OH230453 5.479 0.573 1.781 0.4670 0.3252 -0.5198 4470TIP3 H130454 5.476 0.532 1.695 0.1762 0.1478 -0.4274 4470TIP3 H230455 5.404 0.633 1.781 1.0080 1.0059 -0.7306 4471TIP3 OH230456 0.183 4.295 1.143 -0.4636 -0.0486 0.6915 4471TIP3 H130457 0.191 4.200 1.133 0.9024 0.0090 0.9644 4471TIP3 H230458 0.162 4.307 1.236 -1.7235 -0.1165 0.4273 4472TIP3 OH230459 0.738 1.848 5.716 0.0293 -0.5054 -0.2433 4472TIP3 H130460 0.798 1.851 5.791 -0.3277 -1.5776 0.1097 4472TIP3 H230461 0.700 1.760 5.720 -1.2812 0.0153 -0.6793 4473TIP3 OH230462 1.414 5.855 1.189 0.2458 -0.0988 -0.2857 4473TIP3 H130463 1.376 5.786 1.136 0.4806 0.9403 -1.8945 4473TIP3 H230464 1.357 5.862 1.266 0.5765 -2.4408 0.2254 4474TIP3 OH230465 3.748 1.221 1.378 0.0456 -0.6742 -0.2105 4474TIP3 H130466 3.807 1.253 1.310 -0.6830 0.4420 -0.3619 4474TIP3 H230467 3.660 1.235 1.341 -0.3499 -0.3940 0.8046 4475TIP3 OH230468 3.946 3.398 0.378 -0.1267 -0.0768 0.8684 4475TIP3 H130469 3.906 3.485 0.372 1.6087 0.6337 -1.9272 4475TIP3 H230470 4.014 3.408 0.445 0.4852 0.9173 0.1158 4476TIP3 OH230471 4.903 5.608 6.582 -0.4014 0.1037 -0.0245 4476TIP3 H130472 4.986 5.632 6.541 -1.1441 3.0924 0.0322 4476TIP3 H230473 4.841 5.602 6.510 -0.9256 1.7729 0.2464 4477TIP3 OH230474 0.386 5.297 0.757 0.1167 -0.2756 -1.0029 4477TIP3 H130475 0.322 5.274 0.824 1.2922 -0.6981 0.0262 4477TIP3 H230476 0.370 5.234 0.686 -0.8067 -0.1597 -0.9057 4478TIP3 OH230477 0.955 2.805 1.846 0.1912 -0.2108 0.5025 4478TIP3 H130478 0.881 2.866 1.843 1.0909 0.9820 1.2883 4478TIP3 H230479 0.917 2.721 1.868 -1.1433 -0.0275 -0.9754 4479TIP3 OH230480 4.890 4.639 7.460 -0.2655 -0.6536 0.4398 4479TIP3 H130481 4.937 4.608 7.383 1.6119 0.9789 0.8507 4479TIP3 H230482 4.918 4.580 0.005 -0.4053 -0.9109 0.2793 4480TIP3 OH230483 0.051 4.400 6.196 0.3397 0.3129 0.0970 4480TIP3 H130484 0.057 4.413 6.291 1.4700 2.0016 -0.1652 4480TIP3 H230485 0.040 4.306 6.185 -1.7209 0.2520 1.9692 4481TIP3 OH230486 5.744 1.270 5.371 -0.4602 0.2457 0.3196 4481TIP3 H130487 5.700 1.200 5.323 0.1603 -0.0342 0.1460 4481TIP3 H230488 5.833 1.237 5.385 -0.1340 1.0345 0.1542 4482TIP3 OH230489 1.980 4.986 6.009 -0.3868 0.6401 0.4788 4482TIP3 H130490 1.899 5.011 5.964 -0.4580 2.4292 1.5174 4482TIP3 H230491 1.951 4.961 6.096 0.0144 -0.3845 0.3263 4483TIP3 OH230492 3.427 3.000 7.130 -0.1417 -0.3343 -0.4446 4483TIP3 H130493 3.510 2.958 7.109 0.2996 -0.8183 1.9409 4483TIP3 H230494 3.438 3.091 7.103 -0.3310 -1.1725 -3.7388 4484TIP3 OH230495 6.090 1.053 1.881 0.1735 -0.2452 0.1330 4484TIP3 H130496 5.995 1.051 1.886 0.1328 -3.2509 0.0577 4484TIP3 H230497 6.119 0.989 1.945 2.1352 0.0919 -0.3458 4485TIP3 OH230498 4.466 2.533 6.407 0.1770 -0.3474 -0.6575 4485TIP3 H130499 4.437 2.606 6.463 1.0676 0.1246 -0.7916 4485TIP3 H230500 4.405 2.535 6.333 -1.5727 -1.5255 0.6657 4486TIP3 OH230501 0.235 0.036 5.902 0.1475 0.3852 -0.4197 4486TIP3 H130502 0.167 6.460 5.888 0.1659 0.3400 -0.2971 4486TIP3 H230503 0.204 0.088 5.976 0.0474 0.6293 -0.6291 4487TIP3 OH230504 5.324 0.058 1.423 -0.3345 0.3250 0.0244 4487TIP3 H130505 5.233 0.039 1.446 -0.1521 0.5313 0.9399 4487TIP3 H230506 5.332 0.031 1.332 -1.2696 0.1509 -0.0098 4488TIP3 OH230507 6.375 2.369 1.958 0.2353 0.0997 0.6498 4488TIP3 H130508 6.433 2.428 2.005 0.5713 -0.7057 1.2729 4488TIP3 H230509 6.347 2.305 2.023 -0.6740 -0.0270 0.1535 4489TIP3 OH230510 4.518 5.672 6.607 -0.8565 0.2382 0.5493 4489TIP3 H130511 4.538 5.592 6.655 -1.7867 -0.7843 -0.7184 4489TIP3 H230512 4.592 5.684 6.547 -0.2401 0.8979 1.4171 4490TIP3 OH230513 0.366 3.446 6.214 -0.0722 0.3048 0.1285 4490TIP3 H130514 0.425 3.498 6.158 0.4721 -0.5702 -0.1392 4490TIP3 H230515 0.345 3.369 6.161 0.4476 -0.5408 1.1173 4491TIP3 OH230516 0.217 1.782 6.257 0.0922 -0.8598 -0.3361 4491TIP3 H130517 0.210 1.814 6.347 -2.1767 0.4820 -0.9133 4491TIP3 H230518 0.132 1.741 6.240 0.8526 -1.9832 -1.5662 4492TIP3 OH230519 2.904 4.766 6.801 -0.7307 0.7444 -0.0514 4492TIP3 H130520 2.965 4.711 6.753 -1.2049 -1.0212 1.2347 4492TIP3 H230521 2.827 4.710 6.815 -1.3482 1.8187 1.1237 4493TIP3 OH230522 2.238 4.721 1.214 0.1138 0.1077 -0.6196 4493TIP3 H130523 2.160 4.739 1.161 -0.0871 -1.0992 -0.7558 4493TIP3 H230524 2.291 4.801 1.206 -2.1202 1.9633 1.3896 4494TIP3 OH230525 3.666 4.871 6.671 -0.1130 -0.4561 -0.3083 4494TIP3 H130526 3.632 4.852 6.584 1.7057 -1.0438 -0.9332 4494TIP3 H230527 3.632 4.800 6.726 -3.2764 1.1981 0.0967 4495TIP3 OH230528 3.018 5.184 6.988 -0.6299 0.5720 0.2446 4495TIP3 H130529 3.058 5.097 6.993 0.5462 0.9402 -1.5655 4495TIP3 H230530 3.029 5.221 7.075 2.1035 0.2137 0.1548 4496TIP3 OH230531 4.121 3.084 7.352 0.1905 -0.3176 -0.2084 4496TIP3 H130532 4.140 3.035 7.431 -1.4809 -0.1681 0.3274 4496TIP3 H230533 4.150 3.173 7.370 0.2913 -0.3995 0.0275 4497TIP3 OH230534 4.801 4.624 6.439 -0.2189 -0.0742 0.2724 4497TIP3 H130535 4.857 4.680 6.385 1.4458 -0.3071 1.6759 4497TIP3 H230536 4.740 4.685 6.481 0.1932 0.4383 0.1469 4498TIP3 OH230537 6.195 2.866 1.240 0.1676 -0.0543 -0.2606 4498TIP3 H130538 6.259 2.806 1.278 -0.4065 -0.2828 0.3845 4498TIP3 H230539 6.125 2.871 1.306 -0.4543 0.2222 -0.9252 4499TIP3 OH230540 1.214 0.216 7.195 0.0600 0.5963 0.8978 4499TIP3 H130541 1.162 0.152 7.243 0.5154 -0.4009 0.0955 4499TIP3 H230542 1.164 0.232 7.114 0.9715 -0.3957 0.1063 4500TIP3 OH230543 5.413 3.233 1.542 0.3840 -0.0235 0.0372 4500TIP3 H130544 5.389 3.152 1.497 1.4757 -0.4815 0.2585 4500TIP3 H230545 5.331 3.264 1.580 0.1715 -1.7664 1.1194 4501TIP3 OH230546 1.020 1.310 2.007 -0.3179 -0.1288 -0.0762 4501TIP3 H130547 0.937 1.289 1.964 -0.1702 0.3697 -0.6264 4501TIP3 H230548 1.001 1.306 2.101 -1.3876 1.5424 -0.1837 4502TIP3 OH230549 4.691 0.820 7.337 -0.0280 0.2334 0.3161 4502TIP3 H130550 4.784 0.823 7.314 -0.4463 -0.4874 -1.6795 4502TIP3 H230551 4.656 0.747 7.286 -1.9948 1.4820 -0.2256 4503TIP3 OH230552 2.497 3.136 6.008 0.3321 -0.6479 0.2234 4503TIP3 H130553 2.430 3.089 6.057 0.3873 -2.6750 -1.4502 4503TIP3 H230554 2.580 3.101 6.041 0.5310 0.5477 1.0540 4504TIP3 OH230555 0.349 5.003 0.894 0.2708 -0.1756 0.3962 4504TIP3 H130556 0.269 4.988 0.844 1.0194 0.2894 -1.0174 4504TIP3 H230557 0.319 5.019 0.983 -1.1422 -0.7994 0.0733 4505TIP3 OH230558 2.222 3.011 6.604 -0.4567 -0.5421 0.1458 4505TIP3 H130559 2.165 3.088 6.602 1.9107 1.3700 1.0673 4505TIP3 H230560 2.274 3.018 6.523 0.1825 -0.8328 0.5255 4506TIP3 OH230561 0.067 0.398 6.364 -0.2705 0.1099 -0.1538 4506TIP3 H130562 0.163 0.407 6.359 0.2914 -2.6791 2.3851 4506TIP3 H230563 0.047 0.417 6.456 -1.9006 -0.9838 -0.2534 4507TIP3 OH230564 3.291 1.720 6.011 0.4776 -0.1607 0.1603 4507TIP3 H130565 3.343 1.677 5.944 1.2178 -0.3838 0.8622 4507TIP3 H230566 3.355 1.754 6.074 -0.0764 1.7792 -0.2342 4508TIP3 OH230567 2.313 1.107 6.847 -0.3510 0.2550 -0.1644 4508TIP3 H130568 2.303 1.190 6.894 -0.8162 0.0629 0.0857 4508TIP3 H230569 2.405 1.085 6.858 -0.7954 -0.7797 2.4049 4509TIP3 OH230570 1.250 1.187 7.374 0.0702 0.1865 -0.7505 4509TIP3 H130571 1.200 1.117 7.332 -0.7416 0.8632 -0.9419 4509TIP3 H230572 1.200 1.207 7.453 1.1123 -0.4728 0.1057 4510TIP3 OH230573 0.735 4.179 7.293 -0.1871 0.1545 0.0146 4510TIP3 H130574 0.803 4.201 7.230 0.1760 -0.7865 0.0686 4510TIP3 H230575 0.745 4.243 7.363 0.0138 0.6201 -0.4346 4511TIP3 OH230576 0.753 3.659 7.045 -0.6472 -0.6831 0.4883 4511TIP3 H130577 0.800 3.703 7.115 2.4204 -0.9725 -1.2233 4511TIP3 H230578 0.766 3.565 7.061 -0.0801 -0.7548 -0.3453 4512TIP3 OH230579 2.427 6.257 0.480 -0.6074 -0.0262 0.0080 4512TIP3 H130580 2.511 6.212 0.469 -0.7407 0.3890 -5.7360 4512TIP3 H230581 2.450 6.348 0.495 0.0983 0.1170 -1.6971 4513TIP3 OH230582 0.904 2.419 5.936 -0.2842 -0.0340 -0.2213 4513TIP3 H130583 0.810 2.405 5.947 -0.0082 -0.3978 2.2144 4513TIP3 H230584 0.912 2.511 5.907 -1.3232 0.7934 1.9503 4514TIP3 OH230585 1.529 6.363 7.469 -0.4486 1.2091 0.0462 4514TIP3 H130586 1.488 6.302 0.006 -0.0340 -0.8084 -1.5631 4514TIP3 H230587 1.618 6.376 7.504 0.1999 -0.8787 -0.6636 4515TIP3 OH230588 3.652 4.936 0.938 0.4901 0.0338 -0.6179 4515TIP3 H130589 3.739 4.898 0.947 0.3725 -0.0577 0.2994 4515TIP3 H230590 3.629 4.963 1.027 -1.4880 -2.3417 -0.2809 4516TIP3 OH230591 1.616 6.218 5.451 0.4382 -0.2158 0.4020 4516TIP3 H130592 1.660 6.216 5.536 0.8843 0.7444 0.1999 4516TIP3 H230593 1.573 6.303 5.448 0.5095 -0.2054 -0.3824 4517TIP3 OH230594 6.038 1.761 5.943 0.1004 -0.1442 -0.3541 4517TIP3 H130595 5.949 1.776 5.911 -0.1579 -0.5471 0.1505 4517TIP3 H230596 6.089 1.834 5.909 -0.6858 0.7695 0.3697 4518TIP3 OH230597 1.143 4.611 5.078 0.1570 -0.4696 -0.5735 4518TIP3 H130598 1.214 4.554 5.048 -1.8106 -3.5010 0.0872 4518TIP3 H230599 1.165 4.697 5.042 2.7045 -1.8561 -2.7359 4519TIP3 OH230600 4.607 1.939 0.972 0.1583 0.0816 -0.2438 4519TIP3 H130601 4.583 1.888 1.050 -0.4530 -1.9354 -1.6422 4519TIP3 H230602 4.691 1.902 0.944 0.3247 0.7137 -0.6036 4520TIP3 OH230603 2.759 1.362 0.017 -0.6859 -0.0884 -0.1999 4520TIP3 H130604 2.796 1.416 0.088 -0.8989 0.7917 -0.7405 4520TIP3 H230605 2.762 1.273 0.051 0.6612 0.1230 0.3117 4521TIP3 OH230606 2.589 0.107 6.366 -0.1789 -0.9283 -0.4407 4521TIP3 H130607 2.664 0.164 6.383 -0.3570 -0.6148 -0.6951 4521TIP3 H230608 2.557 0.134 6.281 0.2578 -2.0025 -0.9639 4522TIP3 OH230609 1.415 3.391 1.027 -0.3985 -0.2796 0.4158 4522TIP3 H130610 1.350 3.333 1.067 -1.0154 -0.1946 -0.4225 4522TIP3 H230611 1.367 3.435 0.957 -0.6398 3.0278 2.4469 4523TIP3 OH230612 0.107 3.294 6.072 0.2929 -0.1256 0.1861 4523TIP3 H130613 0.013 3.279 6.077 0.3071 -0.7149 -0.9710 4523TIP3 H230614 0.130 3.276 5.981 1.4858 0.2604 0.3841 4524TIP3 OH230615 2.547 1.559 6.879 -0.0463 -0.3432 0.1475 4524TIP3 H130616 2.566 1.472 6.912 2.0490 -0.0268 -0.0681 4524TIP3 H230617 2.600 1.618 6.934 -0.9743 0.7463 -0.0715 4525TIP3 OH230618 1.331 3.712 6.259 -0.1750 0.2091 0.0181 4525TIP3 H130619 1.303 3.720 6.351 -2.1518 0.8886 -0.6006 4525TIP3 H230620 1.403 3.775 6.251 -0.2898 0.4899 0.9973 4526TIP3 OH230621 0.868 5.328 1.458 0.3096 0.1957 0.2602 4526TIP3 H130622 0.927 5.260 1.427 0.6316 0.8379 -0.5630 4526TIP3 H230623 0.912 5.366 1.534 0.5592 0.1114 0.1577 4527TIP3 OH230624 3.235 3.015 0.417 0.5833 -0.5761 0.2672 4527TIP3 H130625 3.196 2.950 0.475 -0.5611 0.7350 1.0164 4527TIP3 H230626 3.285 2.963 0.354 -1.2114 -2.2513 0.1275 4528TIP3 OH230627 2.200 0.047 6.993 -0.3645 -0.4371 -0.5481 4528TIP3 H130628 2.192 0.115 6.926 1.0136 0.4111 0.1082 4528TIP3 H230629 2.282 0.067 7.038 -0.8129 -1.5097 0.8154 4529TIP3 OH230630 3.219 2.989 0.002 -0.0577 1.0680 -0.1189 4529TIP3 H130631 3.211 2.921 0.070 -0.7747 0.1732 -1.0525 4529TIP3 H230632 3.313 2.996 7.511 0.0540 0.6086 0.3079 4530TIP3 OH230633 0.128 2.278 0.650 -0.1742 0.1245 0.2423 4530TIP3 H130634 0.161 2.325 0.574 -1.2059 -0.5784 -0.6705 4530TIP3 H230635 0.122 2.187 0.621 -0.0625 -0.2549 1.3476 4531TIP3 OH230636 1.012 5.535 1.630 0.2665 -0.1016 0.8089 4531TIP3 H130637 0.984 5.466 1.690 -2.8591 0.5548 0.2988 4531TIP3 H230638 1.024 5.612 1.685 4.3407 -0.9858 1.4712 4532TIP3 OH230639 3.309 3.895 1.475 -0.5739 0.0570 -0.1348 4532TIP3 H130640 3.394 3.882 1.517 0.0886 -1.7213 -1.8640 4532TIP3 H230641 3.245 3.867 1.541 0.2397 0.2600 0.7570 4533TIP3 OH230642 5.716 1.023 6.535 -0.2312 0.1166 0.1163 4533TIP3 H130643 5.777 1.006 6.607 -0.2733 -1.6484 -0.2126 4533TIP3 H230644 5.723 0.945 6.479 -3.1358 -0.4055 0.3259 4534TIP3 OH230645 2.415 2.385 1.811 0.1675 -0.0332 0.4625 4534TIP3 H130646 2.448 2.457 1.865 -0.6348 1.2556 -0.7001 4534TIP3 H230647 2.365 2.330 1.872 0.1128 0.8320 1.2175 4535TIP3 OH230648 3.111 0.775 6.372 -0.3829 -0.3267 0.0728 4535TIP3 H130649 3.183 0.799 6.430 -0.3659 -1.2290 0.4338 4535TIP3 H230650 3.136 0.810 6.287 0.9390 -1.4405 -0.0246 4536TIP3 OH230651 5.105 0.460 6.933 0.1982 0.2140 0.3165 4536TIP3 H130652 5.059 0.393 6.881 -0.0487 0.2034 0.5456 4536TIP3 H230653 5.040 0.529 6.947 0.1800 0.0993 0.8331 4537TIP3 OH230654 4.114 2.383 0.875 0.1481 0.2899 -0.3333 4537TIP3 H130655 4.130 2.345 0.789 2.1249 2.1900 -0.8998 4537TIP3 H230656 4.128 2.477 0.863 0.1405 0.6536 1.9809 4538TIP3 OH230657 1.283 4.729 7.343 0.4284 -0.3078 0.0293 4538TIP3 H130658 1.269 4.774 7.260 -0.9976 0.7769 0.7918 4538TIP3 H230659 1.371 4.694 7.338 1.6981 2.6870 -0.6183 4539TIP3 OH230660 0.455 4.132 6.760 -0.1940 -0.0535 0.0168 4539TIP3 H130661 0.524 4.135 6.827 1.1942 -0.4984 -1.3268 4539TIP3 H230662 0.475 4.205 6.702 0.9393 -1.8509 -1.9981 4540TIP3 OH230663 2.119 3.047 1.013 -0.2245 -0.7088 -0.4752 4540TIP3 H130664 2.033 3.088 1.010 -0.2105 -0.7255 -1.2865 4540TIP3 H230665 2.101 2.955 1.029 -0.2587 -0.4273 1.3041 4541TIP3 OH230666 1.671 5.709 0.877 -0.0128 0.1733 -0.1662 4541TIP3 H130667 1.761 5.687 0.853 -0.7843 -0.5380 -2.7657 4541TIP3 H230668 1.676 5.799 0.909 1.9333 -0.6622 2.2935 4542TIP3 OH230669 1.388 0.471 0.567 0.5399 -0.0873 -0.2339 4542TIP3 H130670 1.438 0.398 0.530 0.2750 -0.0655 -0.6456 4542TIP3 H230671 1.452 0.540 0.581 0.7446 -0.3013 -0.1030 4543TIP3 OH230672 0.546 3.555 6.037 -0.2336 -0.1109 0.4706 4543TIP3 H130673 0.575 3.475 5.992 0.2955 -0.1950 0.9476 4543TIP3 H230674 0.601 3.624 6.001 -0.4507 -0.0163 0.3160 4544TIP3 OH230675 1.302 0.786 0.261 -0.4043 0.0836 -0.0147 4544TIP3 H130676 1.275 0.826 0.178 -1.4364 1.8953 1.1238 4544TIP3 H230677 1.367 0.847 0.297 -1.4652 0.4103 1.4286 4545TIP3 OH230678 3.733 1.491 5.799 -0.0672 0.7653 -0.3169 4545TIP3 H130679 3.823 1.477 5.769 0.3216 -0.6821 1.3926 4545TIP3 H230680 3.679 1.455 5.729 0.7760 -1.2603 0.0059 4546TIP3 OH230681 4.132 1.767 7.359 0.0780 0.3030 1.1576 4546TIP3 H130682 4.071 1.792 7.289 -1.0660 -0.6379 1.7899 4546TIP3 H230683 4.217 1.759 7.315 -0.5995 -0.1792 -0.1194 4547TIP3 OH230684 5.059 5.416 0.258 -0.4178 -0.3232 -0.1764 4547TIP3 H130685 5.024 5.381 0.176 0.0944 -3.2306 0.7330 4547TIP3 H230686 5.021 5.361 0.325 0.1680 1.1984 1.4775 4548TIP3 OH230687 6.057 4.165 1.184 -0.5829 -0.3287 -0.0017 4548TIP3 H130688 5.993 4.095 1.169 0.0651 -0.8420 -0.4142 4548TIP3 H230689 6.093 4.183 1.097 0.7892 -0.9870 0.4005 4549TIP3 OH230690 0.550 3.286 1.707 0.1135 0.1792 0.5714 4549TIP3 H130691 0.630 3.308 1.755 1.4176 -3.2217 0.3021 4549TIP3 H230692 0.582 3.242 1.627 -2.0370 0.1503 -0.3484 4550TIP3 OH230693 5.600 0.173 6.441 -0.0266 0.0389 0.3359 4550TIP3 H130694 5.684 0.171 6.395 -1.1665 0.9879 -1.9683 4550TIP3 H230695 5.591 0.264 6.470 -0.2891 -0.0291 0.4698 4551TIP3 OH230696 3.110 5.534 1.872 -0.2259 -0.1991 0.8172 4551TIP3 H130697 3.154 5.590 1.807 -0.6985 0.4896 1.0801 4551TIP3 H230698 3.107 5.448 1.831 0.9589 -0.1597 0.6054 4552TIP3 OH230699 6.331 3.262 6.107 -0.4487 0.1270 0.3159 4552TIP3 H130700 6.259 3.241 6.047 0.2972 -2.1231 0.1252 4552TIP3 H230701 6.309 3.218 6.189 0.5015 -0.2695 0.3763 4553TIP3 OH230702 2.155 6.428 0.437 0.6723 0.1017 -0.3232 4553TIP3 H130703 2.244 6.458 0.416 0.5529 0.2981 -0.5531 4553TIP3 H230704 2.114 6.413 0.352 0.2079 0.8264 -0.2382 4554TIP3 OH230705 5.660 0.378 6.597 -0.0940 0.2003 0.1150 4554TIP3 H130706 5.680 0.470 6.618 -0.1441 0.0562 0.8211 4554TIP3 H230707 5.705 0.328 6.665 -0.2122 -0.2904 -0.1683 4555TIP3 OH230708 0.744 0.624 0.758 0.3192 -0.1732 0.1807 4555TIP3 H130709 0.714 0.675 0.833 -2.0032 -0.7402 -0.3070 4555TIP3 H230710 0.780 0.544 0.798 1.0565 0.4378 0.7728 4556TIP3 OH230711 6.069 5.734 6.133 0.8036 -0.4268 0.6923 4556TIP3 H130712 5.993 5.781 6.169 0.4063 0.4782 -1.1546 4556TIP3 H230713 6.038 5.702 6.048 2.0519 -1.3460 0.5678 4557TIP3 OH230714 5.879 0.582 6.903 0.5412 0.0907 -0.3860 4557TIP3 H130715 5.823 0.505 6.909 2.2640 -1.1838 0.3208 4557TIP3 H230716 5.854 0.624 6.821 -2.7322 0.6967 0.7704 4558TIP3 OH230717 3.310 1.998 6.275 0.0242 -0.3110 -0.4162 4558TIP3 H130718 3.312 1.911 6.236 -2.0349 0.0284 -1.3961 4558TIP3 H230719 3.246 1.992 6.346 0.5825 0.1665 0.1420 4559TIP3 OH230720 2.637 2.578 7.165 -0.2946 0.6854 -0.1947 4559TIP3 H130721 2.703 2.646 7.151 -0.0723 0.3352 -0.9038 4559TIP3 H230722 2.663 2.537 7.247 0.7626 0.1326 -0.7795 4560TIP3 OH230723 5.761 2.049 0.887 0.5989 -0.6121 -0.4031 4560TIP3 H130724 5.835 2.054 0.827 0.4998 -2.0775 -0.6950 4560TIP3 H230725 5.698 2.113 0.853 1.0603 -0.5254 -1.1160 4561TIP3 OH230726 4.936 2.419 7.382 0.0530 0.1388 -0.7839 4561TIP3 H130727 4.877 2.427 7.457 -0.2221 -1.1690 -0.8434 4561TIP3 H230728 4.932 2.504 7.339 -2.1746 -0.0659 -1.0680 4562TIP3 OH230729 5.883 0.762 0.190 -0.7731 -0.5092 -0.0833 4562TIP3 H130730 5.974 0.764 0.218 -0.0084 2.9346 -2.1349 4562TIP3 H230731 5.882 0.704 0.114 -0.3861 -0.9307 0.2307 4563TIP3 OH230732 0.224 0.057 1.619 -0.6699 -0.1208 -0.5431 4563TIP3 H130733 0.181 0.030 1.700 -2.1527 -2.6485 -2.0449 4563TIP3 H230734 0.300 6.488 1.611 -0.1446 0.5666 -0.6649 4564TIP3 OH230735 1.596 3.032 6.353 0.4796 0.1974 0.1849 4564TIP3 H130736 1.654 3.093 6.308 -0.9082 0.8257 -0.8379 4564TIP3 H230737 1.600 2.952 6.300 -0.3707 0.5985 -0.5177 4565TIP3 OH230738 3.586 2.080 6.278 -0.6736 0.3703 -0.1365 4565TIP3 H130739 3.519 2.083 6.346 -1.5421 -0.9344 -0.8844 4565TIP3 H230740 3.573 2.160 6.227 -0.9592 0.6407 0.3577 4566TIP3 OH230741 0.203 3.403 7.099 0.3106 0.3622 0.4443 4566TIP3 H130742 0.189 3.355 7.017 0.7965 -0.2750 0.7295 4566TIP3 H230743 0.290 3.441 7.090 1.6353 -2.1641 1.8457 4567TIP3 OH230744 6.064 2.261 1.133 -0.3944 -0.2885 -0.4367 4567TIP3 H130745 5.991 2.270 1.072 -1.2306 -0.1172 0.5550 4567TIP3 H230746 6.114 2.343 1.124 1.1850 -1.4150 -2.9512 4568TIP3 OH230747 0.632 1.583 5.775 -0.6585 0.6695 -0.2825 4568TIP3 H130748 0.615 1.491 5.752 0.2058 0.1724 0.9491 4568TIP3 H230749 0.574 1.601 5.849 1.5291 -0.0175 1.7553 4569TIP3 OH230750 3.903 1.056 6.258 0.0299 -0.0326 0.6062 4569TIP3 H130751 3.854 1.030 6.180 1.3488 3.6402 -1.7196 4569TIP3 H230752 3.985 1.007 6.252 0.5003 0.8568 -0.9471 4570TIP3 OH230753 4.970 1.362 6.799 0.5998 -0.0783 0.1122 4570TIP3 H130754 4.987 1.306 6.723 -3.8783 -0.3236 -0.9566 4570TIP3 H230755 4.985 1.451 6.768 1.7755 -0.3176 -0.0534 4571TIP3 OH230756 5.922 6.480 0.491 0.3934 -0.0504 0.5726 4571TIP3 H130757 5.947 6.440 0.574 0.2353 -0.0703 0.6093 4571TIP3 H230758 6.002 6.477 0.438 0.4990 -0.0210 0.7302 4572TIP3 OH230759 6.258 0.738 1.140 0.2795 0.2810 -0.0112 4572TIP3 H130760 6.227 0.749 1.230 2.1772 2.5546 0.4563 4572TIP3 H230761 6.320 0.665 1.146 -1.2935 -1.1112 -0.0022 4573TIP3 OH230762 5.308 5.825 0.039 0.0484 0.0775 -0.6703 4573TIP3 H130763 5.332 5.829 7.471 -0.4809 1.4230 -0.7700 4573TIP3 H230764 5.245 5.753 0.045 0.2294 -0.1419 -1.3150 4574TIP3 OH230765 3.415 5.831 6.394 0.2636 0.6183 0.0887 4574TIP3 H130766 3.497 5.877 6.408 -0.0046 2.1648 -2.6989 4574TIP3 H230767 3.348 5.886 6.434 0.3463 0.5365 0.3407 4575TIP3 OH230768 0.209 0.817 1.122 -0.1600 -0.1028 -0.4174 4575TIP3 H130769 0.146 0.889 1.125 0.3828 0.4384 -1.2972 4575TIP3 H230770 0.212 0.783 1.211 1.1776 2.4000 0.5808 4576TIP3 OH230771 1.062 5.162 7.485 -0.8415 -0.0327 -0.1637 4576TIP3 H130772 1.054 5.098 7.415 -2.2787 -0.4813 0.3732 4576TIP3 H230773 0.974 5.198 7.496 -0.5454 0.3901 1.0680 4577TIP3 OH230774 0.316 4.937 1.695 0.1489 0.1199 0.8315 4577TIP3 H130775 0.353 4.854 1.664 -0.2982 0.8976 -2.1118 4577TIP3 H230776 0.388 4.999 1.690 -0.0798 0.3838 0.7618 4578TIP3 OH230777 0.718 2.043 1.131 0.4753 0.9655 0.9546 4578TIP3 H130778 0.659 2.065 1.203 -0.9962 -0.5148 0.2747 4578TIP3 H230779 0.688 2.097 1.058 0.2488 0.5486 0.7349 4579TIP3 OH230780 1.883 4.325 0.022 0.7236 -0.4245 0.0689 4579TIP3 H130781 1.903 4.351 7.457 1.5087 -0.6980 0.1537 4579TIP3 H230782 1.792 4.351 0.035 1.0990 1.1493 -0.2507 4580TIP3 OH230783 6.443 4.059 0.980 -0.0420 -0.4672 0.0658 4580TIP3 H130784 0.013 3.984 0.970 1.0061 0.3877 -0.3886 4580TIP3 H230785 6.398 4.042 1.063 -0.1467 -1.7970 -0.2322 4581TIP3 OH230786 4.833 2.734 7.487 -0.5674 0.3632 -0.0585 4581TIP3 H130787 4.907 2.739 7.426 0.1651 -3.5899 0.2260 4581TIP3 H230788 4.874 2.737 0.049 -0.5342 -2.1556 0.1035 4582TIP3 OH230789 4.269 0.883 0.468 0.0882 -0.1859 0.0689 4582TIP3 H130790 4.222 0.948 0.415 -0.0915 0.2637 0.7736 4582TIP3 H230791 4.337 0.933 0.514 -0.4862 -0.3703 1.1450 4583TIP3 OH230792 5.505 4.760 0.609 0.6593 -0.2502 -0.3649 4583TIP3 H130793 5.416 4.753 0.643 0.9854 1.0350 0.8344 4583TIP3 H230794 5.495 4.809 0.528 0.3834 0.9595 0.3800 4584TIP3 OH230795 5.496 3.577 1.658 -0.3173 -0.4374 -0.2549 4584TIP3 H130796 5.503 3.630 1.737 -0.5980 -0.5489 -0.1547 4584TIP3 H230797 5.515 3.487 1.687 -0.8076 -0.5392 -0.2355 4585TIP3 OH230798 1.460 5.396 4.900 -0.8595 0.4255 0.0478 4585TIP3 H130799 1.398 5.350 4.842 0.4653 -0.2744 -0.8698 4585TIP3 H230800 1.439 5.363 4.988 -2.5056 1.0446 -0.0761 4586TIP3 OH230801 6.359 3.959 1.254 0.2561 0.0392 -0.0578 4586TIP3 H130802 6.346 4.032 1.314 -0.7086 0.7056 -1.0374 4586TIP3 H230803 6.311 3.886 1.294 1.0693 -0.0190 0.8303 4587TIP3 OH230804 2.209 1.318 0.433 0.1087 -0.0155 -0.0228 4587TIP3 H130805 2.144 1.351 0.494 0.5546 -1.5261 1.3280 4587TIP3 H230806 2.277 1.386 0.432 0.0458 0.0775 1.0702 4588TIP3 OH230807 0.395 3.945 0.751 0.0083 -0.5470 0.1797 4588TIP3 H130808 0.430 3.879 0.692 0.2012 -0.2680 -0.0233 4588TIP3 H230809 0.431 4.028 0.718 -2.4307 0.0312 -1.2756 4589TIP3 OH230810 3.939 2.083 6.658 -0.1214 0.3525 -0.3621 4589TIP3 H130811 3.960 2.101 6.566 1.0390 0.5854 -0.0680 4589TIP3 H230812 3.896 2.162 6.688 0.3152 0.6346 -0.4684 4590TIP3 OH230813 1.374 3.987 0.027 -0.5984 -0.5755 0.6703 4590TIP3 H130814 1.452 3.962 7.502 -0.3531 -0.2841 0.8944 4590TIP3 H230815 1.391 3.955 0.116 0.8788 2.4071 1.6376 4591TIP3 OH230816 1.756 2.515 0.195 -0.3129 0.2237 -1.2892 4591TIP3 H130817 1.680 2.571 0.209 -1.9208 -1.5044 -2.5322 4591TIP3 H230818 1.784 2.489 0.282 -1.6166 0.3057 -0.8381 4592TIP3 OH230819 2.747 2.335 6.563 -0.5733 -0.4805 -0.0848 4592TIP3 H130820 2.717 2.399 6.627 0.1154 -0.4500 0.2078 4592TIP3 H230821 2.816 2.379 6.515 0.6159 -1.3368 0.7916 4593TIP3 OH230822 0.796 4.229 6.681 0.4182 -0.2590 0.1675 4593TIP3 H130823 0.765 4.218 6.591 -2.6670 2.7056 0.6427 4593TIP3 H230824 0.877 4.280 6.673 -0.5872 1.2481 -0.9793 4594TIP3 OH230825 4.961 5.639 2.063 0.1700 -0.3436 0.0072 4594TIP3 H130826 4.976 5.546 2.052 -1.0992 -0.4356 -1.1970 4594TIP3 H230827 4.893 5.645 2.130 -0.0186 -0.3116 -0.1844 4595TIP3 OH230828 3.795 5.586 6.842 -0.6015 0.1701 0.4166 4595TIP3 H130829 3.788 5.650 6.913 2.1938 0.2738 0.7114 4595TIP3 H230830 3.817 5.504 6.886 -0.4656 -0.1327 -0.2047 4596TIP3 OH230831 1.709 4.659 5.230 -0.1751 -0.2782 0.1564 4596TIP3 H130832 1.772 4.643 5.159 1.7961 2.8860 0.9639 4596TIP3 H230833 1.744 4.736 5.275 -4.1189 1.0243 1.3658 4597TIP3 OH230834 0.453 0.071 0.981 -0.9813 0.0022 -0.1710 4597TIP3 H130835 0.502 0.031 1.052 -1.5294 -2.4326 -1.0597 4597TIP3 H230836 0.492 0.157 0.970 0.8703 -0.5824 1.3089 4598TIP3 OH230837 1.786 1.826 0.298 -0.1703 -0.4672 0.0175 4598TIP3 H130838 1.777 1.733 0.321 0.6851 -0.2002 1.5092 4598TIP3 H230839 1.872 1.832 0.258 0.3393 -0.1121 1.1277 4599TIP3 OH230840 3.270 2.686 0.740 0.1705 -0.3017 0.1982 4599TIP3 H130841 3.344 2.743 0.760 0.0229 -0.6081 1.7460 4599TIP3 H230842 3.225 2.675 0.823 -1.6992 -0.0450 -0.7301 4600TIP3 OH230843 5.595 1.201 7.490 0.1683 0.9858 -0.5400 4600TIP3 H130844 5.572 1.119 0.008 -1.3618 1.8948 0.4594 4600TIP3 H230845 5.557 1.193 7.402 -0.0204 0.6491 -0.4277 4601TIP3 OH230846 1.390 4.987 6.642 0.4217 -0.5419 -0.2066 4601TIP3 H130847 1.389 5.073 6.601 -0.3806 -0.4025 0.0741 4601TIP3 H230848 1.322 4.938 6.596 0.0198 -0.6182 0.4488 4602TIP3 OH230849 5.057 4.045 1.501 0.0220 -0.0310 -1.0726 4602TIP3 H130850 5.146 4.080 1.490 0.0543 1.3667 2.3914 4602TIP3 H230851 5.001 4.122 1.501 -0.6084 -0.4313 1.1000 4603TIP3 OH230852 3.501 0.521 0.062 -0.1687 -0.5088 0.3818 4603TIP3 H130853 3.433 0.564 0.114 -0.6447 -0.2234 -0.4547 4603TIP3 H230854 3.583 0.544 0.106 -0.6447 -1.5479 1.9031 4604TIP3 OH230855 4.195 4.004 0.272 -0.5933 0.4091 -0.6042 4604TIP3 H130856 4.277 4.013 0.320 -1.6093 -1.5343 1.7071 4604TIP3 H230857 4.219 4.019 0.181 2.1344 0.7263 0.0702 4605TIP3 OH230858 0.577 2.824 1.766 0.8391 -0.0391 0.3116 4605TIP3 H130859 0.561 2.891 1.832 0.7275 0.0162 0.2285 4605TIP3 H230860 0.492 2.783 1.752 0.5412 0.8887 -0.8218 4606TIP3 OH230861 6.084 3.700 7.134 -0.0237 -0.0714 0.4597 4606TIP3 H130862 6.166 3.679 7.178 1.2380 1.9201 -0.7942 4606TIP3 H230863 6.032 3.746 7.201 2.0863 3.4211 -0.0520 4607TIP3 OH230864 5.362 3.066 5.825 -0.1834 0.4479 0.1462 4607TIP3 H130865 5.435 3.097 5.879 -0.8360 0.0851 1.2852 4607TIP3 H230866 5.378 3.104 5.739 1.1304 0.6970 0.4768 4608TIP3 OH230867 6.178 6.001 1.256 -0.0052 -0.2299 -0.2283 4608TIP3 H130868 6.132 6.085 1.249 0.0607 -0.2167 -0.5177 4608TIP3 H230869 6.155 5.954 1.176 -1.3945 -1.1805 0.6639 4609TIP3 OH230870 0.827 0.526 1.323 -0.6422 -0.5073 -0.0049 4609TIP3 H130871 0.827 0.618 1.298 0.8595 -1.0423 -2.2732 4609TIP3 H230872 0.863 0.525 1.412 -0.2625 1.0371 -0.1132 4610TIP3 OH230873 6.282 4.831 2.046 0.3745 0.1896 -0.1499 4610TIP3 H130874 6.278 4.735 2.042 -0.0568 0.1769 0.4163 4610TIP3 H230875 6.374 4.850 2.063 0.9006 -0.0133 -2.4485 4611TIP3 OH230876 4.647 5.459 6.982 -0.2892 0.0801 0.5062 4611TIP3 H130877 4.704 5.532 7.007 -2.2771 1.6818 0.6231 4611TIP3 H230878 4.571 5.467 7.040 -1.7004 -0.5728 -1.1629 4612TIP3 OH230879 5.816 3.214 0.407 -0.5548 0.2725 -0.2129 4612TIP3 H130880 5.902 3.204 0.447 -1.0856 0.5568 1.0808 4612TIP3 H230881 5.777 3.127 0.410 -0.3010 0.1331 -0.8466 4613TIP3 OH230882 6.437 1.025 6.171 -0.2964 -0.1834 0.0082 4613TIP3 H130883 6.350 0.989 6.186 -0.0519 -0.0797 1.9221 4613TIP3 H230884 6.482 0.958 6.119 -1.4231 -0.3469 -0.7871 4614TIP3 OH230885 2.736 0.340 0.032 0.8488 -0.8768 -0.1501 4614TIP3 H130886 2.744 0.360 0.125 -0.2698 0.2776 -0.2841 4614TIP3 H230887 2.688 0.257 0.030 -0.6610 -0.0541 0.2984 4615TIP3 OH230888 4.331 0.837 1.138 -0.1377 -0.0610 0.6732 4615TIP3 H130889 4.307 0.788 1.216 0.2105 -1.1819 0.0943 4615TIP3 H230890 4.418 0.872 1.157 0.9912 -2.2794 -0.0382 4616TIP3 OH230891 3.617 4.482 0.045 0.2214 0.2408 0.5061 4616TIP3 H130892 3.563 4.556 0.073 1.1190 1.1109 0.0194 4616TIP3 H230893 3.691 4.483 0.105 0.8031 0.4552 -0.1971 4617TIP3 OH230894 1.498 0.683 0.046 -0.1805 0.1791 -0.4507 4617TIP3 H130895 1.574 0.735 0.071 -0.9002 0.3567 1.6455 4617TIP3 H230896 1.424 0.743 0.054 -0.7008 -0.3865 -0.8912 4618TIP3 OH230897 3.640 5.171 5.622 0.0703 0.1211 0.5486 4618TIP3 H130898 3.642 5.267 5.618 1.6748 0.0926 -2.4467 4618TIP3 H230899 3.550 5.148 5.600 0.4645 1.0363 -2.5429 4619TIP3 OH230900 4.367 0.101 0.241 -0.2268 -0.3259 -0.0782 4619TIP3 H130901 4.313 0.078 0.165 -0.8419 -1.9673 0.7916 4619TIP3 H230902 4.447 0.049 0.230 0.2031 0.3469 -0.1943 4620TIP3 OH230903 0.179 6.395 6.848 -0.1219 -0.0545 -0.0894 4620TIP3 H130904 0.181 6.487 6.873 1.9769 -0.0480 -0.1047 4620TIP3 H230905 0.107 6.388 6.786 0.1462 1.7464 -0.6499 4621TIP3 OH230906 4.540 1.933 6.151 0.1048 -0.0721 0.3738 4621TIP3 H130907 4.622 1.885 6.154 -0.2688 -0.6826 1.7352 4621TIP3 H230908 4.530 1.958 6.059 1.9139 0.2358 0.2328 4622TIP3 OH230909 0.094 4.624 4.960 -0.6597 0.1244 -0.4474 4622TIP3 H130910 0.168 4.580 5.001 -1.2032 -0.7730 -0.4019 4622TIP3 H230911 0.114 4.717 4.969 0.0009 -0.0846 0.4248 4623TIP3 OH230912 5.578 0.207 2.030 -0.0480 -0.5724 -0.0593 4623TIP3 H130913 5.514 0.140 2.053 -1.6274 0.2730 -1.6960 4623TIP3 H230914 5.581 0.206 1.934 0.5658 1.0473 -0.0927 4624TIP3 OH230915 6.053 5.239 6.225 0.0636 -0.5055 -0.2263 4624TIP3 H130916 6.099 5.264 6.305 1.0179 -0.2922 -0.8216 4624TIP3 H230917 5.964 5.274 6.235 0.6280 0.9036 0.0611 4625TIP3 OH230918 4.756 2.974 1.212 -0.1902 -0.2233 -0.2442 4625TIP3 H130919 4.688 3.027 1.256 -1.8796 -2.2163 -0.3134 4625TIP3 H230920 4.797 3.035 1.151 -2.2378 0.9977 -0.5288 4626TIP3 OH230921 0.068 6.017 0.450 0.1244 0.2933 -0.1497 4626TIP3 H130922 0.157 6.024 0.484 1.4165 -2.4134 -2.5355 4626TIP3 H230923 0.071 6.062 0.365 -0.1548 -1.4896 -1.1517 4627TIP3 OH230924 2.998 1.702 5.819 -0.0944 -0.0169 -1.1135 4627TIP3 H130925 2.940 1.629 5.799 -1.3733 0.8033 -0.5845 4627TIP3 H230926 2.949 1.780 5.790 0.0394 0.8203 0.7429 4628TIP3 OH230927 1.898 6.168 0.888 -0.0724 0.0079 -0.1226 4628TIP3 H130928 1.969 6.106 0.872 -0.7150 -1.2187 1.5064 4628TIP3 H230929 1.927 6.219 0.964 -0.4614 0.2679 -0.1439 4629TIP3 OH230930 4.126 3.121 0.632 -0.7312 0.3325 -0.4177 4629TIP3 H130931 4.190 3.185 0.602 -0.7574 0.1474 -0.8751 4629TIP3 H230932 4.078 3.097 0.553 -1.8992 1.0647 0.0420 4630TIP3 OH230933 1.885 5.004 7.416 -0.0963 0.1498 0.8745 4630TIP3 H130934 1.887 5.081 7.472 0.2129 0.9555 -0.2182 4630TIP3 H230935 1.793 4.996 7.388 0.1299 0.9741 -0.1451 4631TIP3 OH230936 4.577 4.906 0.903 -0.2044 0.2034 -0.0047 4631TIP3 H130937 4.637 4.852 0.955 1.5936 -0.1440 -2.2727 4631TIP3 H230938 4.526 4.843 0.852 -2.5401 0.5006 1.7664 4632TIP3 OH230939 4.020 6.285 1.032 0.3219 0.2007 0.2132 4632TIP3 H130940 4.079 6.360 1.041 -3.3887 4.0300 -2.8854 4632TIP3 H230941 3.933 6.323 1.039 -1.8920 -4.1672 -0.3036 4633TIP3 OH230942 6.153 4.779 0.793 -0.2716 -0.1184 -0.7384 4633TIP3 H130943 6.085 4.839 0.761 -3.0921 -2.3212 0.6000 4633TIP3 H230944 6.169 4.719 0.721 -0.7772 -0.3855 -0.6337 4634TIP3 OH230945 2.344 2.646 1.195 -0.1085 -0.1784 -0.0035 4634TIP3 H130946 2.301 2.646 1.109 2.1402 2.3020 -1.3016 4634TIP3 H230947 2.276 2.672 1.256 -0.9430 2.0647 -1.7205 4635TIP3 OH230948 1.086 5.646 0.847 -0.5065 -0.0076 -0.1569 4635TIP3 H130949 1.049 5.731 0.872 0.9161 0.4819 0.3775 4635TIP3 H230950 1.039 5.583 0.901 -0.6723 0.5797 0.3972 4636TIP3 OH230951 2.208 2.324 0.881 -0.4497 0.0048 -0.1877 4636TIP3 H130952 2.283 2.300 0.935 -0.8864 -0.3432 0.2811 4636TIP3 H230953 2.240 2.393 0.823 -0.1605 0.9109 1.0274 4637TIP3 OH230954 5.962 6.311 0.161 -0.0625 0.0604 -0.0119 4637TIP3 H130955 6.036 6.327 0.220 -0.3481 -2.1679 1.0584 4637TIP3 H230956 5.887 6.348 0.206 0.1623 1.1342 -0.4801 4638TIP3 OH230957 3.359 2.896 6.105 0.2775 0.4660 -0.3116 4638TIP3 H130958 3.271 2.933 6.108 0.7675 1.7404 -0.9767 4638TIP3 H230959 3.347 2.812 6.061 -0.6681 0.3843 0.0624 4639TIP3 OH230960 5.797 3.852 6.531 0.2045 0.4278 0.2727 4639TIP3 H130961 5.782 3.921 6.465 2.8554 -0.6905 -1.6699 4639TIP3 H230962 5.845 3.784 6.484 -1.5449 -2.4689 2.3136 4640TIP3 OH230963 3.571 1.469 1.599 -0.0612 0.6201 -0.5635 4640TIP3 H130964 3.618 1.514 1.530 -1.1012 3.9698 0.6975 4640TIP3 H230965 3.496 1.429 1.555 0.9508 -0.0658 -1.7451 4641TIP3 OH230966 3.061 0.563 7.211 -0.0791 -0.2224 0.0105 4641TIP3 H130967 3.004 0.623 7.164 -0.8160 -0.4215 0.6410 4641TIP3 H230968 3.004 0.518 7.274 0.8763 0.0991 1.1630 4642TIP3 OH230969 2.202 6.266 6.981 -0.5683 -0.3471 0.2782 4642TIP3 H130970 2.264 6.259 7.054 0.1551 0.2158 -0.2751 4642TIP3 H230971 2.184 6.359 6.974 0.7040 -0.1928 -1.3611 4643TIP3 OH230972 0.141 5.972 7.272 0.5101 0.3075 0.0488 4643TIP3 H130973 0.080 5.992 7.344 0.6963 -1.4429 0.7320 4643TIP3 H230974 0.170 6.058 7.242 -2.7002 1.2783 -0.6904 4644TIP3 OH230975 0.109 2.549 2.565 -0.1761 -0.3690 -0.6058 4644TIP3 H130976 0.028 2.586 2.531 0.6262 0.3878 -1.7869 4644TIP3 H230977 0.140 2.490 2.496 0.9030 0.3187 -0.7361 4645TIP3 OH230978 0.134 3.300 1.904 0.0016 0.2466 -0.8456 4645TIP3 H130979 0.167 3.346 1.981 -0.8364 -0.6345 0.0796 4645TIP3 H230980 0.186 3.220 1.899 -1.0800 -0.5221 -0.1532 4646TIP3 OH230981 4.295 1.561 6.225 0.2882 0.6196 -0.3181 4646TIP3 H130982 4.221 1.506 6.199 -0.0727 0.9778 -0.0478 4646TIP3 H230983 4.287 1.639 6.169 0.3026 0.7814 -0.0932 4647TIP3 OH230984 0.276 4.926 1.386 -0.3005 0.7227 0.3729 4647TIP3 H130985 0.304 4.834 1.382 -0.9084 0.5604 -0.1914 4647TIP3 H230986 0.260 4.941 1.479 0.5359 0.4842 0.5700 4648TIP3 OH230987 3.967 4.712 7.284 -0.2342 0.1800 0.3721 4648TIP3 H130988 3.979 4.778 7.216 -2.6970 0.3080 0.0015 4648TIP3 H230989 4.001 4.631 7.244 1.0591 0.8044 0.1400 4649TIP3 OH230990 0.372 2.177 1.521 0.5657 0.0877 0.0574 4649TIP3 H130991 0.375 2.272 1.512 -1.6165 0.1256 -0.7416 4649TIP3 H230992 0.317 2.161 1.597 1.3344 -0.5501 0.4997 4650TIP3 OH230993 0.702 2.766 0.647 -0.3357 -0.0983 0.0389 4650TIP3 H130994 0.748 2.837 0.601 -0.6489 -1.3350 -2.3653 4650TIP3 H230995 0.638 2.810 0.702 1.4556 1.5549 0.9031 4651TIP3 OH230996 6.098 5.941 5.866 -0.4298 -0.2361 0.4324 4651TIP3 H130997 6.072 6.004 5.799 -2.3212 -1.1657 0.2159 4651TIP3 H230998 6.192 5.954 5.876 -0.5657 1.7826 -0.4415 4652TIP3 OH230999 5.410 5.892 5.373 0.5491 -0.2110 0.4513 4652TIP3 H131000 5.448 5.839 5.442 -2.8402 -0.6575 2.1779 4652TIP3 H231001 5.349 5.833 5.328 1.5720 0.4795 -2.0725 4653TIP3 OH231002 5.886 3.849 6.818 -0.0351 0.0044 -0.3804 4653TIP3 H131003 5.871 3.911 6.746 -1.1048 0.6703 0.3941 4653TIP3 H231004 5.964 3.883 6.862 -0.3837 0.5858 -0.1967 4654TIP3 OH231005 6.082 5.855 1.041 0.3141 -0.1596 -0.0883 4654TIP3 H131006 6.043 5.917 0.979 -0.6157 -0.9785 -0.3528 4654TIP3 H231007 6.156 5.817 0.993 1.5664 1.4848 0.4556 4655TIP3 OH231008 5.635 3.006 6.897 0.1151 -0.1909 -0.5957 4655TIP3 H131009 5.648 2.922 6.942 -0.5917 -0.4817 -0.9167 4655TIP3 H231010 5.715 3.055 6.915 0.7036 -1.0731 -0.7001 4656TIP3 OH231011 2.215 2.661 0.967 -0.4634 -0.1921 0.0133 4656TIP3 H131012 2.134 2.703 0.996 -0.9615 -0.7871 -0.4765 4656TIP3 H231013 2.198 2.638 0.875 0.8525 1.1107 -0.5920 4657TIP3 OH231014 0.479 5.170 1.717 0.4933 -0.2140 0.1429 4657TIP3 H131015 0.568 5.157 1.683 1.0659 -0.2409 1.6021 4657TIP3 H231016 0.489 5.235 1.786 -0.2482 -1.6949 1.7302 4658TIP3 OH231017 5.723 1.767 0.837 0.4448 0.3788 -0.3067 4658TIP3 H131018 5.749 1.837 0.896 -0.2003 -0.6032 1.1956 4658TIP3 H231019 5.803 1.743 0.791 0.7883 1.7001 -0.4305 4659TIP3 OH231020 0.172 1.158 6.366 -0.3923 0.0330 0.2261 4659TIP3 H131021 0.221 1.197 6.293 0.3776 -1.1117 0.1086 4659TIP3 H231022 0.105 1.105 6.323 1.2662 -2.2300 0.2155 4660TIP3 OH231023 5.640 5.382 5.987 0.2604 0.1539 0.0900 4660TIP3 H131024 5.643 5.473 5.958 -0.2985 -0.3098 -1.4901 4660TIP3 H231025 5.702 5.336 5.930 -2.1584 -1.0998 -1.6827 4661TIP3 OH231026 1.450 2.173 0.073 -0.5108 -0.4943 0.0609 4661TIP3 H131027 1.360 2.188 0.103 0.4130 2.7980 1.5559 4661TIP3 H231028 1.480 2.098 0.125 -2.0256 -1.0076 0.2659 4662TIP3 OH231029 0.881 1.943 0.735 -0.6774 0.3121 0.0325 4662TIP3 H131030 0.923 2.029 0.745 -2.5898 1.0999 2.1410 4662TIP3 H231031 0.788 1.961 0.750 -1.1603 -2.1061 0.2061 4663TIP3 OH231032 0.207 4.704 0.650 -0.4722 0.1321 0.0805 4663TIP3 H131033 0.156 4.685 0.729 -0.7207 1.3908 0.2426 4663TIP3 H231034 0.297 4.715 0.681 0.1522 -2.9553 -0.3147 4664TIP3 OH231035 2.734 2.184 1.055 0.1424 0.1010 0.0576 4664TIP3 H131036 2.744 2.277 1.038 -0.6259 0.0832 -0.5803 4664TIP3 H231037 2.722 2.178 1.150 -0.0946 0.6837 0.0692 4665TIP3 OH231038 5.969 3.339 0.759 -0.0762 -0.0720 -0.0806 4665TIP3 H131039 5.939 3.389 0.683 -2.5296 -1.8884 -0.4203 4665TIP3 H231040 6.065 3.347 0.756 -0.1670 1.1726 -2.4541 4666TIP3 OH231041 1.460 1.166 0.665 -0.0489 -0.4086 -0.4381 4666TIP3 H131042 1.395 1.192 0.600 -2.1464 1.3681 2.1563 4666TIP3 H231043 1.410 1.155 0.746 2.7301 -0.0820 1.4627 4667TIP3 OH231044 5.358 6.465 1.146 0.0524 0.2791 -0.5848 4667TIP3 H131045 5.413 6.390 1.121 -0.2781 0.1257 -0.8687 4667TIP3 H231046 5.299 6.477 1.071 -1.4655 -0.6623 0.4079 4668TIP3 OH231047 6.260 5.685 0.920 -0.3860 0.1998 -0.4061 4668TIP3 H131048 6.337 5.662 0.868 0.4362 0.5076 0.6192 4668TIP3 H231049 6.216 5.602 0.937 0.2198 -0.0974 -0.2679 4669TIP3 OH231050 3.380 4.983 7.440 -0.4689 0.1088 0.1599 4669TIP3 H131051 3.289 4.958 7.422 -0.5619 0.2203 0.4667 4669TIP3 H231052 3.409 4.922 7.507 0.0613 -0.6653 -0.7410 4670TIP3 OH231053 1.143 6.152 7.254 -0.1059 -0.7630 -0.3482 4670TIP3 H131054 1.121 6.094 7.328 0.1680 0.7325 0.9670 4670TIP3 H231055 1.065 6.206 7.242 1.6483 3.0222 2.8532 4671TIP3 OH231056 2.287 5.723 5.812 -0.2616 -0.1562 -0.1451 4671TIP3 H131057 2.327 5.773 5.883 -0.7174 -0.1435 0.1057 4671TIP3 H231058 2.318 5.766 5.732 0.7670 -0.5583 0.0185 4672TIP3 OH231059 5.636 3.028 2.320 -0.0427 0.0366 -0.2596 4672TIP3 H131060 5.645 3.122 2.334 -1.0278 0.1631 -0.4197 4672TIP3 H231061 5.546 3.016 2.290 0.5163 -0.7756 -1.7486 4673TIP3 OH231062 2.003 0.534 1.487 0.1487 -0.2501 0.5261 4673TIP3 H131063 2.035 0.623 1.503 1.6091 -0.7837 0.7089 4673TIP3 H231064 1.934 0.521 1.553 1.5002 -0.0514 2.0334 4674TIP3 OH231065 4.617 3.885 0.280 -0.1599 0.0876 -0.1865 4674TIP3 H131066 4.602 3.953 0.214 1.2626 0.3668 -0.2749 4674TIP3 H231067 4.541 3.889 0.337 -1.6973 -0.5289 -2.0963 4675TIP3 OH231068 1.038 1.557 6.302 0.3006 0.2450 -0.0907 4675TIP3 H131069 0.991 1.474 6.306 0.0967 0.3078 -0.9634 4675TIP3 H231070 1.042 1.587 6.393 0.8019 -0.9443 0.2959 4676TIP3 OH231071 5.055 1.286 7.378 -0.6652 0.6092 0.3901 4676TIP3 H131072 4.960 1.272 7.377 -0.3514 -1.9659 -0.9354 4676TIP3 H231073 5.078 1.304 7.287 0.2262 0.1266 0.5057 4677TIP3 OH231074 3.181 2.211 6.506 0.1503 -0.5545 0.4166 4677TIP3 H131075 3.137 2.134 6.471 0.2342 -1.2209 1.7287 4677TIP3 H231076 3.183 2.273 6.433 -3.1393 -0.3866 0.3485 4678TIP3 OH231077 2.154 2.558 0.698 0.3595 0.0018 -0.1820 4678TIP3 H131078 2.099 2.633 0.720 -2.2299 -1.5426 -0.9823 4678TIP3 H231079 2.108 2.514 0.627 1.0561 -3.0829 1.1252 4679TIP3 OH231080 4.302 0.655 6.846 -0.0804 -0.4343 -0.4042 4679TIP3 H131081 4.328 0.659 6.938 -1.0887 3.1279 -0.1399 4679TIP3 H231082 4.384 0.657 6.797 0.4260 0.7478 0.4482 4680TIP3 OH231083 3.630 2.805 6.819 -0.5041 0.1079 0.1678 4680TIP3 H131084 3.600 2.747 6.889 -0.1030 1.9393 1.9524 4680TIP3 H231085 3.557 2.865 6.805 -0.6196 -0.3011 -1.1024 4681TIP3 OH231086 3.534 3.090 6.143 0.3227 -0.1165 -0.3795 4681TIP3 H131087 3.513 3.174 6.103 -0.3453 0.9398 1.9967 4681TIP3 H231088 3.467 3.030 6.109 -1.2139 1.1236 0.2783 4682TIP3 OH231089 1.076 6.095 6.967 0.3071 -0.4196 0.3418 4682TIP3 H131090 1.057 6.013 7.013 0.7069 -0.4298 0.4954 4682TIP3 H231091 1.133 6.143 7.027 -1.2528 0.7021 0.9637 4683TIP3 OH231092 3.882 1.645 6.891 0.2006 -0.3114 -0.3544 4683TIP3 H131093 3.916 1.734 6.882 -2.1748 0.7901 0.7696 4683TIP3 H231094 3.927 1.609 6.968 -0.3174 0.6876 0.4283 4684TIP3 OH231095 1.993 1.711 6.241 -0.1160 0.2168 -0.5408 4684TIP3 H131096 1.939 1.737 6.315 1.8943 0.1928 1.0048 4684TIP3 H231097 1.951 1.752 6.165 -1.5478 1.2414 0.7486 4685TIP3 OH231098 2.214 5.288 7.307 -0.1744 0.0620 -0.0066 4685TIP3 H131099 2.219 5.246 7.393 0.3254 0.9752 0.4259 4685TIP3 H231100 2.291 5.256 7.260 0.7998 1.3085 0.7096 4686TIP3 OH231101 2.679 5.053 6.308 -0.2397 -0.5667 -0.6637 4686TIP3 H131102 2.684 5.139 6.350 -0.1163 -0.2540 -1.3066 4686TIP3 H231103 2.768 5.018 6.313 -0.6114 -1.4028 1.0929 4687TIP3 OH231104 5.320 0.006 6.550 -0.6612 0.0556 -0.1703 4687TIP3 H131105 5.316 6.458 6.639 -0.8399 0.6864 0.0924 4687TIP3 H231106 5.404 6.466 6.515 -1.3474 -1.6856 -0.4647 4688TIP3 OH231107 6.349 1.299 0.924 0.2409 -0.7024 0.7604 4688TIP3 H131108 6.432 1.252 0.926 1.8381 1.8668 0.0579 4688TIP3 H231109 6.346 1.339 0.837 -1.9772 -1.0851 0.6043 4689TIP3 OH231110 1.980 2.505 6.083 -0.2568 -0.0302 -0.1781 4689TIP3 H131111 1.921 2.434 6.107 -0.9428 0.3302 -0.7704 4689TIP3 H231112 2.001 2.490 5.991 -0.3315 0.4764 -0.2841 4690TIP3 OH231113 0.929 3.661 1.763 -0.0291 0.5255 -0.3824 4690TIP3 H131114 0.938 3.696 1.675 -1.5170 -0.1908 -0.8519 4690TIP3 H231115 0.915 3.567 1.751 -0.7135 0.4859 0.5867 4691TIP3 OH231116 2.524 3.702 7.309 0.2455 0.5189 0.4619 4691TIP3 H131117 2.522 3.771 7.243 0.9362 0.9898 0.9193 4691TIP3 H231118 2.617 3.684 7.322 0.2019 1.3125 2.1986 4692TIP3 OH231119 5.600 2.098 0.433 -0.2871 -0.5443 0.0555 4692TIP3 H131120 5.666 2.138 0.489 -1.0115 0.0997 0.4659 4692TIP3 H231121 5.629 2.119 0.344 1.2946 -2.2359 0.1011 4693TIP3 OH231122 2.020 2.402 1.628 -0.1577 0.6152 -0.1848 4693TIP3 H131123 2.048 2.481 1.674 0.5065 -0.3320 1.0882 4693TIP3 H231124 1.926 2.415 1.615 -0.1048 1.5121 0.2198 4694TIP3 OH231125 3.962 5.357 0.998 0.4230 -0.3460 0.4685 4694TIP3 H131126 4.008 5.439 1.014 -0.1742 0.0900 0.0038 4694TIP3 H231127 3.904 5.376 0.924 0.9482 -1.4476 -0.2560 4695TIP3 OH231128 1.145 3.360 6.296 0.0353 0.1519 0.0457 4695TIP3 H131129 1.074 3.310 6.334 -0.5691 -0.1143 -1.3766 4695TIP3 H231130 1.220 3.301 6.298 -0.8258 -1.1389 -2.2184 4696TIP3 OH231131 5.829 6.185 6.235 0.3095 0.0047 -0.0540 4696TIP3 H131132 5.889 6.185 6.161 1.8205 -0.3145 1.1147 4696TIP3 H231133 5.791 6.273 6.235 -1.1240 -0.5337 -2.2270 4697TIP3 OH231134 0.200 2.860 2.263 0.5469 0.3287 0.8353 4697TIP3 H131135 0.200 2.818 2.349 1.3834 -0.1012 0.6408 4697TIP3 H231136 0.117 2.834 2.223 2.3350 -4.1281 -0.6396 4698TIP3 OH231137 2.864 3.820 6.845 0.1877 -0.2219 -0.2717 4698TIP3 H131138 2.951 3.783 6.864 0.2617 -0.1867 -0.5319 4698TIP3 H231139 2.803 3.759 6.885 0.3306 -0.2964 -0.1653 4699TIP3 OH231140 5.597 2.104 6.798 0.3617 -0.5443 0.0890 4699TIP3 H131141 5.621 2.031 6.741 -0.1402 -0.4110 -0.2954 4699TIP3 H231142 5.526 2.071 6.853 -1.1819 0.2108 -1.3801 4700TIP3 OH231143 0.144 3.022 1.345 -0.3754 -0.1785 -0.0160 4700TIP3 H131144 0.183 3.104 1.376 2.1822 -0.8758 -1.1794 4700TIP3 H231145 0.146 2.964 1.421 -1.7459 0.6442 0.6775 4701TIP3 OH231146 1.216 0.208 6.579 -0.0302 -0.0425 0.0964 4701TIP3 H131147 1.123 0.212 6.603 0.4415 -1.0005 2.2851 4701TIP3 H231148 1.258 0.166 6.653 1.9313 -1.1830 -1.5676 4702TIP3 OH231149 0.362 2.646 0.574 -0.2988 0.4398 0.1923 4702TIP3 H131150 0.303 2.719 0.590 -1.7956 -0.9426 1.3295 4702TIP3 H231151 0.399 2.662 0.488 -0.3379 2.6697 0.5483 4703TIP3 OH231152 5.715 5.404 0.594 0.0755 0.0300 -0.2009 4703TIP3 H131153 5.624 5.434 0.596 0.6813 2.2725 -1.8318 4703TIP3 H231154 5.756 5.448 0.669 0.4979 1.7504 -1.3878 4704TIP3 OH231155 2.610 2.279 5.882 -0.0595 0.1203 -0.1648 4704TIP3 H131156 2.549 2.205 5.892 1.8106 -1.5916 -0.7111 4704TIP3 H231157 2.604 2.302 5.789 -0.6840 0.7217 0.0172 4705TIP3 OH231158 5.312 4.699 5.905 0.9356 0.5556 -0.1362 4705TIP3 H131159 5.288 4.737 5.820 -2.0429 -0.0290 0.3305 4705TIP3 H231160 5.331 4.607 5.885 -0.5297 0.2271 -0.1129 4706TIP3 OH231161 2.730 2.088 6.455 -0.0431 -0.2077 -0.0417 4706TIP3 H131162 2.724 2.179 6.486 -0.2228 0.1228 -1.0359 4706TIP3 H231163 2.695 2.090 6.366 0.8333 -1.0816 -0.4202 4707TIP3 OH231164 4.615 3.132 6.513 0.1022 -0.2284 -0.2075 4707TIP3 H131165 4.625 3.223 6.486 2.2451 -1.1455 -2.9672 4707TIP3 H231166 4.700 3.107 6.549 -1.0265 -0.7005 2.4202 4708TIP3 OH231167 4.464 4.301 7.352 -0.6834 -0.1248 -0.1502 4708TIP3 H131168 4.523 4.227 7.339 -0.4108 0.0216 0.2454 4708TIP3 H231169 4.515 4.377 7.325 -1.3215 -0.1729 -1.5879 4709TIP3 OH231170 6.354 4.969 6.293 0.0728 0.0570 -0.4565 4709TIP3 H131171 6.354 4.989 6.200 1.7094 -2.6100 -1.1588 4709TIP3 H231172 6.410 5.036 6.332 -0.5285 1.1237 -1.3836 4710TIP3 OH231173 6.328 5.224 5.157 0.6866 -0.3501 0.2065 4710TIP3 H131174 6.234 5.234 5.169 0.4808 0.1452 -1.5354 4710TIP3 H231175 6.363 5.313 5.159 1.2442 -0.5656 1.5020 4711TIP3 OH231176 4.010 2.577 6.123 0.0604 0.1525 -0.1551 4711TIP3 H131177 3.967 2.656 6.157 0.2939 1.3053 -2.3560 4711TIP3 H231178 3.938 2.516 6.108 -0.4714 0.9265 -0.8702 4712TIP3 OH231179 1.030 5.374 2.140 -0.2437 -0.1350 0.1006 4712TIP3 H131180 0.954 5.352 2.087 0.1380 -1.7682 0.1992 4712TIP3 H231181 0.995 5.385 2.228 -0.3540 -1.0883 0.1846 4713TIP3 OH231182 1.271 1.941 7.389 0.0416 0.4489 0.0020 4713TIP3 H131183 1.361 1.947 7.354 -0.0408 1.7665 -0.0418 4713TIP3 H231184 1.258 1.847 7.405 1.6824 0.3012 0.6809 4714TIP3 OH231185 4.182 4.623 0.831 -0.2736 -0.1321 0.5965 4714TIP3 H131186 4.245 4.558 0.862 0.1435 1.4762 3.4617 4714TIP3 H231187 4.107 4.614 0.891 -1.0434 0.7118 -0.2053 4715TIP3 OH231188 1.836 3.590 7.040 -0.0470 0.2760 -0.4610 4715TIP3 H131189 1.829 3.627 6.953 -0.1941 -0.0677 -0.5972 4715TIP3 H231190 1.855 3.665 7.097 -2.9244 1.0041 -0.3157 4716TIP3 OH231191 6.284 5.298 6.929 0.4651 0.1500 -0.3210 4716TIP3 H131192 6.272 5.250 6.847 -2.8431 0.1348 0.0044 4716TIP3 H231193 6.270 5.390 6.906 0.5462 0.2553 0.0448 4717TIP3 OH231194 1.096 4.081 6.671 -0.0108 -0.9319 -0.0419 4717TIP3 H131195 1.038 4.028 6.727 -0.7387 -0.1515 -0.0419 4717TIP3 H231196 1.063 4.066 6.582 0.6173 -1.5068 -0.1852 4718TIP3 OH231197 0.628 4.775 0.198 -0.4791 -0.1121 -0.0386 4718TIP3 H131198 0.616 4.787 0.104 0.1623 0.2583 -0.0733 4718TIP3 H231199 0.663 4.858 0.230 -1.6051 0.1141 0.7043 4719TIP3 OH231200 1.237 1.085 7.003 0.0206 -0.0174 -0.2330 4719TIP3 H131201 1.326 1.116 6.986 -0.7192 2.2335 -0.2817 4719TIP3 H231202 1.244 1.037 7.086 1.0838 1.0086 0.2988 4720TIP3 OH231203 0.705 1.496 0.046 -0.0771 0.2259 0.2294 4720TIP3 H131204 0.775 1.550 0.082 -0.5406 1.2265 -0.3287 4720TIP3 H231205 0.634 1.557 0.028 -1.3428 -0.8512 1.3594 4721TIP3 OH231206 0.771 4.254 6.390 0.1572 -0.1653 -0.4364 4721TIP3 H131207 0.854 4.283 6.352 0.1071 0.2815 -0.2095 4721TIP3 H231208 0.725 4.212 6.318 1.5081 -2.4742 -0.0675 4722TIP3 OH231209 6.279 2.482 0.747 0.4129 -0.0481 0.5911 4722TIP3 H131210 6.195 2.515 0.715 -0.7279 -2.0579 1.3365 4722TIP3 H231211 6.320 2.440 0.671 -0.5290 -1.4362 0.8236 4723TIP3 OH231212 2.925 1.436 5.824 -0.3926 -0.4464 0.1133 4723TIP3 H131213 2.899 1.394 5.742 -1.4804 -0.6046 0.5268 4723TIP3 H231214 3.004 1.390 5.851 0.6581 0.3440 -1.4120 4724TIP3 OH231215 3.014 3.109 1.204 -0.0664 -0.5436 0.1070 4724TIP3 H131216 2.925 3.126 1.174 0.3414 -0.1284 -0.9016 4724TIP3 H231217 3.057 3.195 1.202 0.2594 -0.6744 0.9545 4725TIP3 OH231218 5.232 4.279 0.110 -0.6275 -0.4464 -0.1522 4725TIP3 H131219 5.280 4.203 0.142 -0.4824 -1.0925 -1.7997 4725TIP3 H231220 5.297 4.349 0.105 -0.5737 -0.4343 0.5623 4726TIP3 OH231221 2.275 2.127 1.342 -0.0083 -0.7991 0.0662 4726TIP3 H131222 2.274 2.206 1.289 -0.4036 -0.8333 0.0209 4726TIP3 H231223 2.366 2.098 1.340 -0.0680 -0.9587 -0.8234 4727TIP3 OH231224 5.629 0.903 0.062 0.0796 -0.9404 0.0288 4727TIP3 H131225 5.664 0.858 0.138 3.0541 -0.4384 -0.8964 4727TIP3 H231226 5.587 0.835 0.010 1.8914 -2.1564 0.0699 4728TIP3 OH231227 0.283 3.421 2.120 -0.3679 0.3715 -0.1858 4728TIP3 H131228 0.363 3.371 2.102 0.6041 1.8521 -0.1347 4728TIP3 H231229 0.307 3.479 2.193 -1.4458 0.9414 -0.2638 4729TIP3 OH231230 0.573 3.387 2.057 0.5889 0.1935 0.2612 4729TIP3 H131231 0.637 3.317 2.054 0.1908 -0.1497 -0.6729 4729TIP3 H231232 0.623 3.465 2.080 1.8280 0.4208 -2.7816 4730TIP3 OH231233 4.814 4.530 5.834 -1.0278 0.9055 0.1106 4730TIP3 H131234 4.854 4.563 5.754 0.5927 -1.4496 -0.1209 4730TIP3 H231235 4.839 4.594 5.901 1.3276 0.6556 -0.4507 4731TIP3 OH231236 1.714 6.258 5.732 0.1533 0.6288 -0.3484 4731TIP3 H131237 1.748 6.251 5.821 -1.0012 1.6182 0.1933 4731TIP3 H231238 1.623 6.284 5.743 -0.1932 0.1472 -1.8141 4732TIP3 OH231239 1.788 2.123 0.193 0.3399 0.3464 0.0016 4732TIP3 H131240 1.796 2.144 0.100 -1.5769 -0.2907 -0.3512 4732TIP3 H231241 1.801 2.028 0.197 -2.3045 -0.0906 -0.0678 4733TIP3 OH231242 0.650 4.563 6.906 0.6424 0.3049 0.0948 4733TIP3 H131243 0.649 4.515 6.823 -1.3721 -0.3129 0.4304 4733TIP3 H231244 0.711 4.636 6.891 -0.0165 0.4714 -2.0790 4734TIP3 OH231245 5.017 2.335 0.381 -0.5972 0.0243 -0.5285 4734TIP3 H131246 4.997 2.254 0.335 -0.1092 -2.0014 2.4921 4734TIP3 H231247 5.110 2.349 0.364 -1.0843 1.0865 -2.5757 4735TIP3 OH231248 3.319 5.538 6.133 -0.2595 -0.6835 -0.0169 4735TIP3 H131249 3.246 5.576 6.181 0.6936 0.1442 0.8267 4735TIP3 H231250 3.296 5.550 6.041 -0.5354 0.9031 0.2236 4736TIP3 OH231251 3.639 6.241 5.474 -0.1971 0.2864 0.0339 4736TIP3 H131252 3.696 6.235 5.397 -1.3620 0.6018 -0.8881 4736TIP3 H231253 3.628 6.151 5.504 0.2964 0.1659 -0.1451 4737TIP3 OH231254 1.270 0.313 6.319 -0.7553 -0.0944 -0.2846 4737TIP3 H131255 1.249 0.286 6.408 1.4684 -1.7919 -0.1801 4737TIP3 H231256 1.257 0.234 6.266 2.3686 -0.5387 -0.6111 4738TIP3 OH231257 3.770 2.715 0.054 0.4740 -0.5377 0.2497 4738TIP3 H131258 3.676 2.726 0.045 0.4730 -0.3351 0.4882 4738TIP3 H231259 3.808 2.796 0.021 0.6938 -1.5133 -2.0395 4739TIP3 OH231260 2.756 6.039 6.882 0.4204 0.1597 -0.3659 4739TIP3 H131261 2.733 6.007 6.795 -0.2722 0.7149 -0.3944 4739TIP3 H231262 2.688 6.103 6.903 0.5944 0.0503 0.5780 4740TIP3 OH231263 1.069 3.581 6.439 -1.0720 -0.7305 0.5093 4740TIP3 H131264 0.976 3.557 6.436 -1.0621 -0.7208 0.1888 4740TIP3 H231265 1.113 3.517 6.383 -0.9659 -0.3411 0.1461 4741TIP3 OH231266 0.507 6.431 0.513 0.0768 0.2507 -0.3071 4741TIP3 H131267 0.465 6.408 0.596 1.1748 -0.2863 0.1181 4741TIP3 H231268 0.528 6.347 0.473 -0.8798 0.4976 -1.3784 4742TIP3 OH231269 1.815 3.452 5.817 -0.0250 0.2770 -0.0762 4742TIP3 H131270 1.896 3.414 5.782 0.9305 3.6020 -1.8908 4742TIP3 H231271 1.745 3.403 5.774 1.0988 0.1886 -1.9230 4743TIP3 OH231272 2.326 4.393 7.083 0.2443 -0.1399 -0.1814 4743TIP3 H131273 2.237 4.416 7.059 0.4623 1.7470 0.6502 4743TIP3 H231274 2.374 4.390 7.000 -0.4643 -0.6674 -0.5811 4744TIP3 OH231275 2.127 2.109 6.754 0.2045 0.1082 0.3354 4744TIP3 H131276 2.150 2.203 6.751 -0.1756 0.2019 0.3598 4744TIP3 H231277 2.086 2.098 6.840 -0.6937 0.1388 -0.0792 4745TIP3 OH231278 5.662 2.693 1.858 0.5278 -0.0358 -0.1498 4745TIP3 H131279 5.688 2.620 1.801 -0.7557 -1.7114 1.3245 4745TIP3 H231280 5.618 2.755 1.799 2.3072 -0.0237 -1.5663 4746TIP3 OH231281 5.778 3.675 6.017 0.0047 -0.2752 0.1845 4746TIP3 H131282 5.866 3.642 6.035 -0.2209 -2.0650 -1.7185 4746TIP3 H231283 5.784 3.717 5.932 -0.5896 1.3418 0.8998 4747TIP3 OH231284 1.622 0.235 0.924 0.2029 -0.0136 -0.9775 4747TIP3 H131285 1.698 0.238 0.866 0.3531 0.2653 -0.7664 4747TIP3 H231286 1.633 0.154 0.974 -0.2489 -0.5767 -1.7710 4748TIP3 OH231287 5.067 4.686 1.949 -0.3950 0.0052 -0.7198 4748TIP3 H131288 4.997 4.705 1.887 -0.0367 0.4955 -0.9784 4748TIP3 H231289 5.027 4.700 2.035 -0.4697 0.8247 -0.8756 4749TIP3 OH231290 1.157 0.168 0.745 -0.5336 0.6731 -0.2667 4749TIP3 H131291 1.185 0.232 0.811 -0.7206 -1.0183 1.5351 4749TIP3 H231292 1.181 0.208 0.661 -0.8005 3.1664 0.7558 4750TIP3 OH231293 6.277 1.958 7.473 0.4561 0.8482 -0.2716 4750TIP3 H131294 6.256 1.877 7.426 1.6105 1.0264 -1.1532 4750TIP3 H231295 6.326 2.010 7.409 2.4341 0.9362 1.2176 4751TIP3 OH231296 0.948 4.001 1.125 -0.0168 0.6616 -0.0756 4751TIP3 H131297 0.958 4.014 1.220 1.4754 -0.0475 -0.1129 4751TIP3 H231298 1.037 4.001 1.092 -0.5529 2.0568 -1.6720 4752TIP3 OH231299 1.814 6.356 5.237 0.1456 0.0182 0.0709 4752TIP3 H131300 1.768 6.327 5.315 -0.8569 0.9233 -0.1512 4752TIP3 H231301 1.816 6.452 5.244 -0.4224 0.1488 -1.2443 4753TIP3 OH231302 4.084 4.654 6.681 -0.1060 -0.0301 0.7477 4753TIP3 H131303 4.148 4.647 6.610 0.4254 -1.3225 1.3222 4753TIP3 H231304 4.006 4.690 6.639 0.1747 -0.8371 -0.5175 4754TIP3 OH231305 3.751 4.272 7.465 -0.0772 0.5572 0.0108 4754TIP3 H131306 3.712 4.223 7.393 -0.5822 -0.1554 0.7598 4754TIP3 H231307 3.690 4.344 7.481 -0.4922 0.1275 0.3933 4755TIP3 OH231308 2.409 1.870 1.719 -0.3484 0.1559 -0.1190 4755TIP3 H131309 2.470 1.800 1.743 -1.4804 -0.5481 0.8339 4755TIP3 H231310 2.373 1.842 1.634 0.8552 0.7391 -0.8503 4756TIP3 OH231311 0.819 5.747 0.728 0.0232 0.1136 -0.4292 4756TIP3 H131312 0.794 5.690 0.801 0.1806 0.9319 0.2750 4756TIP3 H231313 0.755 5.726 0.659 0.7063 -1.6607 -0.5824 4757TIP3 OH231314 6.180 2.010 5.801 0.5301 -0.2020 0.3011 4757TIP3 H131315 6.225 2.082 5.846 1.9091 0.7480 -2.3738 4757TIP3 H231316 6.107 2.052 5.756 1.4176 -0.3570 -1.3781 4758TIP3 OH231317 4.761 2.292 0.537 0.0544 -0.4591 0.6207 4758TIP3 H131318 4.845 2.292 0.492 -0.5696 1.7120 -0.6712 4758TIP3 H231319 4.768 2.363 0.602 -0.3143 -1.1693 1.4568 4759TIP3 OH231320 5.606 3.305 6.846 -0.0487 -0.4995 0.3058 4759TIP3 H131321 5.603 3.232 6.785 0.5357 0.6525 -1.1492 4759TIP3 H231322 5.515 3.316 6.875 -0.3102 -1.1370 -0.2421 4760TIP3 OH231323 4.177 5.804 1.168 -0.7250 -0.3408 -0.3534 4760TIP3 H131324 4.203 5.734 1.107 0.5966 -0.2326 0.0572 4760TIP3 H231325 4.188 5.885 1.117 1.7556 -0.1255 0.3762 4761TIP3 OH231326 2.713 6.269 0.528 -0.8407 0.1643 -0.4590 4761TIP3 H131327 2.787 6.213 0.505 -0.0793 0.5688 0.8783 4761TIP3 H231328 2.746 6.358 0.513 -0.4709 0.4258 1.5804 4762TIP3 OH231329 1.017 0.927 0.712 0.1256 -0.1758 -1.1014 4762TIP3 H131330 1.034 0.885 0.796 -1.4720 -0.3902 -0.8606 4762TIP3 H231331 1.079 0.886 0.651 0.9727 -0.3446 -0.1487 4763TIP3 OH231332 4.671 1.576 6.848 0.4834 0.0740 0.3307 4763TIP3 H131333 4.692 1.522 6.772 1.8167 -0.4148 1.0000 4763TIP3 H231334 4.676 1.516 6.922 -2.7780 0.0800 0.6927 4764TIP3 OH231335 1.762 4.839 0.380 0.2805 -0.0248 -0.7170 4764TIP3 H131336 1.800 4.906 0.324 0.0532 0.6513 -0.0719 4764TIP3 H231337 1.671 4.866 0.393 -0.4803 -1.6191 -2.2376 4765TIP3 OH231338 3.439 0.469 1.215 0.1673 -0.3580 -0.8662 4765TIP3 H131339 3.497 0.531 1.172 -0.6798 -1.0908 -3.1774 4765TIP3 H231340 3.368 0.523 1.250 0.6388 0.2069 -0.7670 4766TIP3 OH231341 1.178 2.269 0.137 0.3201 -0.3460 0.5618 4766TIP3 H131342 1.165 2.362 0.119 0.3971 -0.4176 0.1281 4766TIP3 H231343 1.160 2.260 0.231 -0.7462 -0.0769 0.4026 4767TIP3 OH231344 0.611 4.956 6.240 -0.1177 0.1975 -0.2747 4767TIP3 H131345 0.662 4.969 6.320 -0.7446 0.8749 0.0244 4767TIP3 H231346 0.677 4.942 6.172 0.4292 -0.1295 0.3116 4768TIP3 OH231347 4.884 4.115 6.732 0.3123 0.3569 -0.3448 4768TIP3 H131348 4.900 4.208 6.723 -0.1932 0.5783 0.8771 4768TIP3 H231349 4.935 4.088 6.808 0.0648 -0.2611 -0.3863 4769TIP3 OH231350 1.920 5.122 1.194 0.3591 -0.2447 -0.2827 4769TIP3 H131351 1.990 5.074 1.239 -0.3982 -3.6678 -2.3581 4769TIP3 H231352 1.966 5.184 1.137 1.4769 0.4221 1.2845 4770TIP3 OH231353 3.045 0.661 6.702 -0.3036 0.1502 -0.0605 4770TIP3 H131354 3.036 0.750 6.736 -2.8198 -0.9577 2.6623 4770TIP3 H231355 3.139 0.649 6.692 0.2085 2.6227 0.9843 4771TIP3 OH231356 6.049 1.344 0.104 -0.5255 -0.6153 -0.6450 4771TIP3 H131357 6.007 1.419 0.146 0.5461 0.0176 -0.6739 4771TIP3 H231358 6.138 1.344 0.139 -0.3308 -1.5109 -1.1224 4772TIP3 OH231359 3.668 3.256 7.435 0.4476 0.5195 -0.1143 4772TIP3 H131360 3.640 3.327 7.377 -3.2223 0.1821 0.9865 4772TIP3 H231361 3.672 3.296 7.522 -0.8649 -0.3707 0.3910 4773TIP3 OH231362 1.472 5.418 0.171 -0.3264 0.1175 -0.0637 4773TIP3 H131363 1.428 5.399 0.088 0.4791 -0.6120 -0.3400 4773TIP3 H231364 1.402 5.441 0.231 -1.3994 -3.1820 0.1462 4774TIP3 OH231365 1.362 3.302 7.330 -0.3030 0.1107 0.0283 4774TIP3 H131366 1.342 3.299 7.424 -0.0045 1.7750 0.1921 4774TIP3 H231367 1.281 3.334 7.289 0.1356 1.1985 -0.0264 4775TIP3 OH231368 4.496 0.469 0.517 -0.0093 -0.3209 0.5400 4775TIP3 H131369 4.450 0.552 0.526 0.4278 -0.1740 1.7600 4775TIP3 H231370 4.589 0.493 0.525 0.0814 -0.9940 1.8875 4776TIP3 OH231371 4.298 0.724 0.883 -0.2886 -0.3394 -0.5809 4776TIP3 H131372 4.303 0.725 0.978 0.7723 1.4600 -0.5961 4776TIP3 H231373 4.223 0.780 0.862 -1.3061 -1.7527 -0.8077 4777TIP3 OH231374 5.319 4.640 6.273 -0.2278 -0.4203 0.7579 4777TIP3 H131375 5.392 4.591 6.236 0.2636 -0.6883 2.0030 4777TIP3 H231376 5.342 4.732 6.257 -1.0621 -0.5392 -1.4156 4778TIP3 OH231377 4.274 0.573 0.103 -0.0368 0.1279 -0.0380 4778TIP3 H131378 4.351 0.629 0.112 0.9472 -0.9447 -1.2935 4778TIP3 H231379 4.280 0.513 0.178 1.3104 -0.9986 -0.9925 4779TIP3 OH231380 1.127 0.153 1.762 -0.6004 -0.5452 0.1530 4779TIP3 H131381 1.127 0.230 1.706 -4.4578 -0.4540 -0.0211 4779TIP3 H231382 1.126 0.079 1.701 -0.5534 -0.5915 0.2082 4780TIP3 OH231383 1.165 6.413 6.911 0.5907 0.0519 0.0083 4780TIP3 H131384 1.176 6.407 7.006 -1.6313 -0.4915 0.2850 4780TIP3 H231385 1.096 6.350 6.891 0.3004 0.8878 -1.8119 4781TIP3 OH231386 5.299 1.156 0.927 0.3384 0.6363 -0.1066 4781TIP3 H131387 5.263 1.068 0.921 -0.5562 1.0202 -0.7213 4781TIP3 H231388 5.353 1.166 0.848 -1.2824 1.3425 -1.1931 4782TIP3 OH231389 0.529 1.328 0.462 -0.2365 -0.0316 0.5863 4782TIP3 H131390 0.555 1.277 0.539 1.1516 0.0533 0.1917 4782TIP3 H231391 0.611 1.349 0.418 -0.9810 0.3444 -0.6642 4783TIP3 OH231392 3.797 3.216 5.178 -1.0285 0.3155 -0.1095 4783TIP3 H131393 3.760 3.243 5.094 -2.4538 -1.8528 -0.2608 4783TIP3 H231394 3.723 3.215 5.238 0.0242 2.1347 1.3285 4784TIP3 OH231395 0.439 4.660 2.016 -0.7184 0.5678 0.0602 4784TIP3 H131396 0.354 4.647 2.058 -0.3225 -1.6029 0.2974 4784TIP3 H231397 0.499 4.679 2.089 -0.6146 -0.0053 0.1237 4785TIP3 OH231398 6.428 3.859 6.641 -0.2109 0.1082 -0.3383 4785TIP3 H131399 6.338 3.829 6.650 -0.3658 0.6878 0.1213 4785TIP3 H231400 6.437 3.928 6.706 0.2864 0.7124 -1.0289 4786TIP3 OH231401 2.710 1.749 0.672 -0.4809 -0.2502 -0.4625 4786TIP3 H131402 2.746 1.838 0.661 -0.4023 -0.1792 0.3261 4786TIP3 H231403 2.618 1.763 0.693 -0.4532 -0.3517 -0.2722 4787TIP3 OH231404 5.868 4.169 6.604 0.2847 0.1786 0.7219 4787TIP3 H131405 5.855 4.223 6.682 1.1615 0.9178 0.3705 4787TIP3 H231406 5.779 4.150 6.573 -0.0722 -0.1091 1.8717 4788TIP3 OH231407 3.088 0.793 6.071 -0.3690 -0.4411 -0.0337 4788TIP3 H131408 3.086 0.698 6.082 -0.9043 -0.4024 0.1853 4788TIP3 H231409 3.039 0.809 5.990 1.3402 -0.5031 -1.1435 4789TIP3 OH231410 1.612 2.924 1.631 0.2068 -0.4647 -0.1455 4789TIP3 H131411 1.523 2.926 1.664 -0.2260 0.3894 -1.2634 4789TIP3 H231412 1.667 2.918 1.709 -0.8117 -0.5915 0.5805 4790TIP3 OH231413 0.300 2.760 1.694 0.1130 -0.1438 0.0787 4790TIP3 H131414 0.240 2.824 1.732 -0.2211 -0.2615 -0.2523 4790TIP3 H231415 0.244 2.700 1.644 0.3688 -0.9768 0.7651 4791TIP3 OH231416 1.926 0.882 1.625 -0.0009 -0.5961 -0.0380 4791TIP3 H131417 2.012 0.850 1.598 -1.0507 -1.4059 -2.8007 4791TIP3 H231418 1.909 0.958 1.570 -0.3958 0.6437 1.6979 4792TIP3 OH231419 1.723 2.443 6.845 0.5313 0.1157 0.2286 4792TIP3 H131420 1.790 2.412 6.784 -0.6628 -2.0631 -0.0778 4792TIP3 H231421 1.683 2.363 6.880 -2.4126 1.2529 -0.1861 4793TIP3 OH231422 1.221 5.159 5.942 0.0584 0.5446 0.3048 4793TIP3 H131423 1.279 5.235 5.929 0.4194 0.1209 -0.6265 4793TIP3 H231424 1.162 5.161 5.867 -0.4554 0.3608 0.7027 4794TIP3 OH231425 3.864 3.278 6.490 -0.6534 -0.4693 0.1983 4794TIP3 H131426 3.955 3.280 6.462 -0.7705 -0.7110 -0.2156 4794TIP3 H231427 3.817 3.243 6.414 -1.1411 0.0247 0.2643 4795TIP3 OH231428 5.479 4.073 6.794 -0.4942 -0.0993 0.2886 4795TIP3 H131429 5.420 4.145 6.817 1.6172 1.8293 0.0109 4795TIP3 H231430 5.534 4.109 6.724 1.2777 -1.6407 0.8213 4796TIP3 OH231431 0.903 1.885 5.931 -0.8410 0.3178 0.5559 4796TIP3 H131432 0.978 1.944 5.930 -0.8815 0.3832 1.1996 4796TIP3 H231433 0.929 1.814 5.990 -1.9350 1.2143 2.2031 4797TIP3 OH231434 1.325 0.767 0.681 0.7392 -0.0968 -0.5912 4797TIP3 H131435 1.404 0.791 0.633 2.2138 -0.6147 1.4298 4797TIP3 H231436 1.254 0.774 0.617 2.5028 -0.2680 -2.6571 4798TIP3 OH231437 0.165 6.444 6.434 -0.1986 0.2246 -0.3287 4798TIP3 H131438 0.199 0.044 6.448 -1.4995 0.6806 0.0902 4798TIP3 H231439 0.243 6.390 6.423 0.6032 1.5316 -1.2760 4799TIP3 OH231440 1.768 3.700 5.875 0.5695 0.1878 -0.1628 4799TIP3 H131441 1.700 3.702 5.942 1.5506 1.6010 0.8568 4799TIP3 H231442 1.786 3.607 5.862 0.3503 -0.1386 1.5682 4800TIP3 OH231443 4.498 6.327 1.160 -0.5471 -0.4776 0.0182 4800TIP3 H131444 4.559 6.283 1.219 0.8245 0.8092 -0.3852 4800TIP3 H231445 4.496 6.271 1.082 -1.8129 -1.8031 0.9520 4801TIP3 OH231446 0.118 1.932 1.675 0.1584 -0.2708 0.1868 4801TIP3 H131447 0.202 1.925 1.721 0.3836 0.6853 -0.0684 4801TIP3 H231448 0.075 2.007 1.715 -0.8845 -1.1502 0.7781 4802TIP3 OH231449 3.670 0.121 0.170 -0.6883 0.8548 0.3271 4802TIP3 H131450 3.626 0.090 0.092 -0.8910 0.3712 0.6271 4802TIP3 H231451 3.607 0.180 0.212 -0.0568 2.2166 -0.5815 4803TIP3 OH231452 1.288 6.195 4.879 -0.3241 -0.0950 0.2343 4803TIP3 H131453 1.302 6.101 4.892 0.1817 0.2297 2.6760 4803TIP3 H231454 1.199 6.201 4.846 0.5795 -1.5235 -2.8509 4804TIP3 OH231455 0.541 5.734 0.571 -0.1990 0.0533 -0.1827 4804TIP3 H131456 0.469 5.671 0.578 0.1231 -0.4145 -0.9574 4804TIP3 H231457 0.554 5.745 0.477 2.6840 -2.1373 -0.1870 4805TIP3 OH231458 3.891 3.076 0.162 0.1005 -0.4905 0.0548 4805TIP3 H131459 3.821 3.055 0.100 0.1087 0.9647 -0.4696 4805TIP3 H231460 3.969 3.035 0.125 -0.3139 -1.5033 0.2670 4806TIP3 OH231461 3.881 6.076 0.309 -0.4302 0.4188 -0.0351 4806TIP3 H131462 3.942 6.034 0.248 1.1105 -0.4869 1.9987 4806TIP3 H231463 3.876 6.166 0.279 1.1972 0.2799 -0.8504 4807TIP3 OH231464 5.693 2.607 1.474 -0.2228 0.1850 0.1776 4807TIP3 H131465 5.734 2.564 1.549 2.2282 0.7356 -0.7590 4807TIP3 H231466 5.716 2.699 1.485 -2.7848 0.8655 0.5124 4808TIP3 OH231467 2.888 6.168 0.328 0.1951 0.5276 -0.2806 4808TIP3 H131468 2.810 6.133 0.285 0.3265 0.2400 -0.2885 4808TIP3 H231469 2.931 6.220 0.261 1.4326 -1.4890 -1.1248 4809TIP3 OH231470 0.323 5.191 6.081 -0.3629 -0.3682 -0.1652 4809TIP3 H131471 0.413 5.212 6.059 -0.2705 -0.2257 0.3380 4809TIP3 H231472 0.274 5.270 6.059 -0.9970 -1.6266 -3.9827 4810TIP3 OH231473 0.751 4.511 7.218 0.0441 -0.2052 -0.0013 4810TIP3 H131474 0.840 4.519 7.186 -0.6740 -1.3329 -2.5212 4810TIP3 H231475 0.696 4.514 7.140 -1.8894 -3.0121 1.0455 4811TIP3 OH231476 3.543 3.857 5.483 0.3035 0.0831 -0.2172 4811TIP3 H131477 3.594 3.840 5.563 -0.3390 -0.0393 0.1746 4811TIP3 H231478 3.589 3.808 5.415 2.2306 2.0399 -0.4386 4812TIP3 OH231479 1.361 0.956 5.658 -0.0737 -0.4431 0.1179 4812TIP3 H131480 1.279 0.932 5.702 -1.8768 2.8005 -1.1094 4812TIP3 H231481 1.332 0.991 5.573 2.8969 -2.0762 -1.7316 4813TIP3 OH231482 2.622 2.539 6.730 0.2387 0.2601 0.3489 4813TIP3 H131483 2.551 2.536 6.794 -0.5179 0.3860 -0.4572 4813TIP3 H231484 2.698 2.569 6.780 -0.3557 0.4684 1.1577 4814TIP3 OH231485 5.662 0.318 0.563 0.4050 0.1094 0.2200 4814TIP3 H131486 5.731 0.343 0.624 -0.1414 -1.3676 1.5361 4814TIP3 H231487 5.587 0.373 0.588 0.5729 0.4570 -0.0316 4815TIP3 OH231488 5.795 5.562 6.695 0.0398 0.2195 0.0836 4815TIP3 H131489 5.838 5.478 6.675 -0.8824 -0.5251 1.1209 4815TIP3 H231490 5.866 5.626 6.688 0.8359 -0.6742 -0.4352 4816TIP3 OH231491 4.955 3.428 6.642 -0.2371 0.4808 -0.1193 4816TIP3 H131492 4.923 3.518 6.631 0.3813 0.6354 -0.8159 4816TIP3 H231493 5.034 3.438 6.695 0.5258 0.5176 -1.2121 4817TIP3 OH231494 4.197 0.975 6.943 -0.9063 -0.0372 0.4584 4817TIP3 H131495 4.109 0.940 6.930 -0.2245 -1.0882 -1.8418 4817TIP3 H231496 4.203 1.049 6.883 0.1492 -0.7531 -0.3604 4818TIP3 OH231497 4.081 5.561 0.033 0.3390 0.1212 -0.6197 4818TIP3 H131498 4.064 5.469 0.015 1.5372 0.3003 -3.0333 4818TIP3 H231499 4.034 5.579 0.115 0.7820 -2.8166 0.3840 4819TIP3 OH231500 0.207 3.360 0.760 -0.3577 0.4529 -0.2856 4819TIP3 H131501 0.249 3.427 0.707 -0.3274 1.0699 0.4923 4819TIP3 H231502 0.150 3.408 0.820 -2.8789 -0.3811 -1.8409 4820TIP3 OH231503 0.061 0.618 1.483 -0.5376 0.1747 -0.0276 4820TIP3 H131504 0.058 0.527 1.514 0.4415 0.3753 0.7114 4820TIP3 H231505 6.473 0.659 1.522 -0.5785 -0.1630 0.2569 4821TIP3 OH231506 4.688 5.588 2.113 0.7618 -0.1145 -0.2653 4821TIP3 H131507 4.617 5.600 2.050 2.2081 0.6032 -1.8445 4821TIP3 H231508 4.662 5.511 2.165 0.5590 -2.2846 -3.3173 4822TIP3 OH231509 5.000 5.297 6.775 -0.0448 -0.2028 -0.6701 4822TIP3 H131510 4.910 5.329 6.779 -0.4677 -1.3849 -0.1572 4822TIP3 H231511 4.999 5.227 6.710 0.7914 0.5614 -1.5466 4823TIP3 OH231512 5.824 0.608 0.527 -0.2980 -0.0679 -0.1639 4823TIP3 H131513 5.823 0.578 0.436 1.3294 -0.4738 -0.0816 4823TIP3 H231514 5.846 0.531 0.578 1.5709 0.7014 0.2859 4824TIP3 OH231515 3.578 2.312 0.317 0.7060 -0.1889 0.2311 4824TIP3 H131516 3.612 2.288 0.404 -0.4257 -1.0839 0.4557 4824TIP3 H231517 3.656 2.336 0.267 1.5293 -0.9319 1.1053 4825TIP3 OH231518 0.785 2.983 1.668 0.3973 0.0283 0.0169 4825TIP3 H131519 0.758 3.067 1.633 2.1198 0.9539 0.7656 4825TIP3 H231520 0.709 2.951 1.716 -0.1906 1.3086 -0.0216 4826TIP3 OH231521 4.840 4.177 0.371 -0.1078 -0.4829 0.2508 4826TIP3 H131522 4.880 4.264 0.366 -0.9776 -0.1400 -0.9305 4826TIP3 H231523 4.905 4.119 0.331 -0.1544 -0.1460 -0.3287 4827TIP3 OH231524 1.197 3.684 1.610 0.5172 0.1300 -0.2204 4827TIP3 H131525 1.158 3.762 1.649 1.0443 -0.3137 1.3027 4827TIP3 H231526 1.243 3.642 1.683 -0.0985 -1.8268 -0.8961 4828TIP3 OH231527 6.136 4.949 7.236 0.5338 0.1761 0.0628 4828TIP3 H131528 6.150 4.978 7.326 -1.5293 1.5690 0.0022 4828TIP3 H231529 6.107 4.858 7.245 -3.1868 1.3146 1.2189 4829TIP3 OH231530 2.020 6.319 6.101 0.9763 -0.0254 0.7144 4829TIP3 H131531 2.031 6.247 6.038 1.1272 0.2261 0.4502 4829TIP3 H231532 1.932 6.306 6.136 0.0746 1.0053 -1.0576 4830TIP3 OH231533 0.371 2.169 1.049 -0.0855 -0.4750 -0.0864 4830TIP3 H131534 0.441 2.222 1.087 1.8722 -3.6382 1.1335 4830TIP3 H231535 0.291 2.206 1.086 1.1433 1.4493 0.8437 4831TIP3 OH231536 3.938 2.011 7.481 -0.3655 0.2912 0.2738 4831TIP3 H131537 3.920 1.924 7.517 -2.8053 0.7188 0.3012 4831TIP3 H231538 3.908 2.006 7.390 0.2118 0.8902 0.0460 4832TIP3 OH231539 5.329 5.093 7.013 0.1514 0.2396 0.0808 4832TIP3 H131540 5.388 5.019 7.025 1.3904 0.9907 -1.1165 4832TIP3 H231541 5.386 5.170 7.015 -0.9631 1.0858 0.1730 4833TIP3 OH231542 0.272 0.094 4.800 0.5271 -0.1161 0.1006 4833TIP3 H131543 0.257 0.029 4.868 -0.1969 -1.0994 -0.9447 4833TIP3 H231544 0.334 0.052 4.740 -1.5142 -0.7761 -1.6903 4834TIP3 OH231545 5.724 4.966 0.592 0.2059 -0.2853 0.0929 4834TIP3 H131546 5.673 5.014 0.527 0.1318 -0.6969 -0.1573 4834TIP3 H231547 5.666 4.959 0.668 0.4388 0.5450 0.3547 4835TIP3 OH231548 3.296 2.878 1.165 0.0259 -0.3359 0.0880 4835TIP3 H131549 3.276 2.875 1.259 1.9873 2.7417 0.7458 4835TIP3 H231550 3.377 2.828 1.156 0.6258 0.5703 0.3349 4836TIP3 OH231551 1.395 1.946 5.995 -0.4384 -0.1326 -0.4992 4836TIP3 H131552 1.402 1.913 5.905 -0.8380 -1.8083 0.0424 4836TIP3 H231553 1.476 1.919 6.037 -1.4932 -2.1305 0.4304 4837TIP3 OH231554 0.643 0.220 2.037 0.0405 -0.6237 -0.3665 4837TIP3 H131555 0.626 0.132 2.070 2.9956 -1.5125 -0.9384 4837TIP3 H231556 0.641 0.275 2.116 2.5405 -1.9880 0.7800 4838TIP3 OH231557 2.026 2.894 7.125 0.0159 0.5118 0.3970 4838TIP3 H131558 1.937 2.920 7.148 0.1193 -0.5799 2.2338 4838TIP3 H231559 2.082 2.960 7.165 0.0654 0.7403 -0.0463 4839TIP3 OH231560 2.641 1.740 1.440 0.2786 0.2286 -0.4665 4839TIP3 H131561 2.646 1.782 1.355 -0.2723 -0.3101 -0.7752 4839TIP3 H231562 2.672 1.806 1.502 2.3475 0.0459 -1.2461 4840TIP3 OH231563 0.157 3.941 6.441 -0.4415 0.0610 0.1062 4840TIP3 H131564 0.233 3.904 6.487 1.7274 0.9229 -2.4854 4840TIP3 H231565 0.082 3.918 6.496 1.6456 -0.9317 2.8051 4841TIP3 OH231566 3.253 0.524 6.351 0.0723 -0.4241 -0.1085 4841TIP3 H131567 3.332 0.574 6.331 0.2287 -0.6717 -0.0993 4841TIP3 H231568 3.181 0.580 6.321 -0.0078 1.5987 3.2510 4842TIP3 OH231569 3.222 3.747 1.119 -0.4283 0.2779 -0.3993 4842TIP3 H131570 3.294 3.695 1.083 0.9737 1.6300 0.2961 4842TIP3 H231571 3.242 3.756 1.212 -0.5769 2.0448 -0.4918 4843TIP3 OH231572 0.748 1.340 0.286 -0.3147 -0.3488 -0.1162 4843TIP3 H131573 0.720 1.366 0.199 1.0960 -1.9289 -1.1075 4843TIP3 H231574 0.807 1.410 0.314 -2.4231 1.2723 0.5673 4844TIP3 OH231575 3.203 4.665 7.198 0.1273 0.0873 0.5964 4844TIP3 H131576 3.175 4.740 7.249 0.3864 0.8849 -0.4086 4844TIP3 H231577 3.287 4.639 7.237 -0.2981 -0.1324 1.3870 4845TIP3 OH231578 1.936 3.758 1.161 0.4060 0.2149 0.0551 4845TIP3 H131579 1.895 3.795 1.083 1.6650 -1.1664 -1.3274 4845TIP3 H231580 1.866 3.758 1.227 -1.1873 -0.0812 -1.5533 4846TIP3 OH231581 6.181 4.628 5.748 0.1228 -0.3680 0.1324 4846TIP3 H131582 6.187 4.579 5.666 3.5452 0.7925 -0.4877 4846TIP3 H231583 6.240 4.581 5.808 0.8862 1.0714 0.5564 4847TIP3 OH231584 0.037 3.767 0.979 -0.1371 0.1552 0.0966 4847TIP3 H131585 0.031 3.674 0.958 -2.2947 0.4318 -0.8109 4847TIP3 H231586 0.070 3.807 0.898 -0.0087 0.2798 0.2104 4848TIP3 OH231587 2.334 3.174 1.239 0.2577 0.7012 -0.1544 4848TIP3 H131588 2.272 3.247 1.250 0.6259 1.1677 -1.0736 4848TIP3 H231589 2.315 3.140 1.152 1.8693 1.4187 -0.8236 4849TIP3 OH231590 1.938 1.671 0.036 0.0584 -0.5669 -0.2512 4849TIP3 H131591 1.988 1.706 7.487 -0.4140 2.3558 0.6736 4849TIP3 H231592 1.995 1.682 0.112 -0.6358 -0.5234 0.2836 4850TIP3 OH231593 3.727 4.031 1.490 0.3350 -0.1648 0.4080 4850TIP3 H131594 3.679 4.083 1.554 0.9733 -0.0151 0.7780 4850TIP3 H231595 3.747 4.092 1.419 -0.9533 -0.4923 -0.2661 4851TIP3 OH231596 0.600 3.532 0.637 0.5355 -0.3494 0.1832 4851TIP3 H131597 0.632 3.528 0.726 0.4464 1.1067 0.3057 4851TIP3 H231598 0.647 3.462 0.591 1.3890 -0.4058 1.1099 4852TIP3 OH231599 4.273 0.062 5.513 0.2309 0.6494 -0.0019 4852TIP3 H131600 4.200 0.094 5.565 1.6634 1.6966 1.4815 4852TIP3 H231601 4.297 6.468 5.553 1.6814 1.7090 1.5052 4853TIP3 OH231602 2.544 5.208 7.449 -0.2048 0.5727 -0.2885 4853TIP3 H131603 2.530 5.207 7.354 3.3032 -0.5843 -0.9110 4853TIP3 H231604 2.578 5.296 7.467 -0.8245 0.7751 -0.0662 4854TIP3 OH231605 2.865 2.974 1.532 0.0156 0.1080 -0.3597 4854TIP3 H131606 2.948 3.022 1.527 0.3640 0.0378 2.6360 4854TIP3 H231607 2.807 3.032 1.582 -1.2297 -0.5227 -1.0359 4855TIP3 OH231608 1.146 6.175 5.140 -0.2814 0.9190 0.2680 4855TIP3 H131609 1.179 6.199 5.054 1.7525 0.7805 0.9636 4855TIP3 H231610 1.064 6.128 5.122 -1.6131 3.6280 -1.3914 4856TIP3 OH231611 0.006 2.225 7.032 0.2206 -0.2748 0.0298 4856TIP3 H131612 0.015 2.321 7.033 1.6204 -0.3991 -0.0656 4856TIP3 H231613 0.092 2.192 7.008 -0.5872 -1.5302 -1.3318 4857TIP3 OH231614 0.288 6.363 6.176 0.3244 -0.1962 -0.0743 4857TIP3 H131615 0.361 6.347 6.236 -0.7337 -1.1781 1.0062 4857TIP3 H231616 0.218 6.397 6.231 -0.7138 -1.2109 -0.7070 4858TIP3 OH231617 5.880 0.116 7.231 0.2005 -0.0337 0.1441 4858TIP3 H131618 5.888 0.045 7.294 0.4011 -0.3972 -0.2960 4858TIP3 H231619 5.898 0.195 7.283 2.2089 -0.4511 0.1578 4859TIP3 OH231620 0.857 2.021 0.306 -0.3068 0.1129 0.2872 4859TIP3 H131621 0.950 2.036 0.291 -0.4944 0.9139 -0.1305 4859TIP3 H231622 0.854 1.945 0.364 0.6854 1.3695 2.0666 4860TIP3 OH231623 2.491 3.577 6.838 -0.2846 0.2837 0.3453 4860TIP3 H131624 2.415 3.601 6.786 -1.4305 0.4553 1.9985 4860TIP3 H231625 2.485 3.482 6.847 -0.7875 0.3735 1.1194 4861TIP3 OH231626 1.481 3.679 0.678 -0.0892 0.0298 0.9505 4861TIP3 H131627 1.567 3.706 0.710 1.1810 1.1211 -2.7631 4861TIP3 H231628 1.445 3.758 0.637 -1.0906 -1.3260 -0.9493 4862TIP3 OH231629 5.277 0.291 6.559 0.2352 -0.1179 -0.0563 4862TIP3 H131630 5.320 0.318 6.640 -1.7514 -0.4519 1.1899 4862TIP3 H231631 5.306 0.201 6.545 -0.0180 -0.3357 0.7511 4863TIP3 OH231632 2.097 5.791 0.129 0.3546 -0.0499 -0.5743 4863TIP3 H131633 2.120 5.723 0.066 -0.0437 1.7064 -2.7304 4863TIP3 H231634 2.083 5.870 0.076 -0.0925 1.5158 1.7142 4864TIP3 OH231635 0.529 1.776 6.992 0.3481 0.3039 0.0934 4864TIP3 H131636 0.547 1.839 7.061 0.1061 -0.4461 0.8556 4864TIP3 H231637 0.596 1.709 7.002 -0.0272 -0.0980 -0.0264 4865TIP3 OH231638 5.983 0.175 1.806 -0.0874 -0.3640 -0.4053 4865TIP3 H131639 5.968 0.191 1.899 -0.2057 2.8279 -0.8471 4865TIP3 H231640 6.075 0.150 1.800 0.0270 -0.2083 0.5503 4866TIP3 OH231641 0.265 5.828 6.335 -0.3778 0.3567 0.4915 4866TIP3 H131642 0.247 5.914 6.296 -0.1931 0.4541 0.6174 4866TIP3 H231643 0.188 5.776 6.314 -0.4757 0.5420 0.3808 4867TIP3 OH231644 2.599 5.134 0.506 -0.3494 0.4286 -0.2115 4867TIP3 H131645 2.596 5.212 0.562 1.0967 0.7755 -0.5744 4867TIP3 H231646 2.634 5.065 0.562 1.1645 0.7929 -0.6626 4868TIP3 OH231647 4.097 1.997 0.894 0.1118 -0.1316 -0.2938 4868TIP3 H131648 4.019 1.997 0.950 -1.2851 0.5353 -2.1599 4868TIP3 H231649 4.113 1.904 0.877 -0.9084 -0.2495 -0.7025 4869TIP3 OH231650 6.377 1.025 5.665 0.0598 -0.0205 0.6867 4869TIP3 H131651 6.404 0.935 5.683 -3.5337 -0.9279 2.3881 4869TIP3 H231652 6.440 1.079 5.713 0.2270 -1.8318 2.6656 4870TIP3 OH231653 5.302 4.360 1.866 -0.2205 -0.0049 0.2044 4870TIP3 H131654 5.257 4.331 1.945 0.6246 0.2486 0.7930 4870TIP3 H231655 5.395 4.364 1.891 -0.0652 1.1516 -0.4591 4871TIP3 OH231656 5.684 0.780 6.404 -0.5366 0.7387 -0.7258 4871TIP3 H131657 5.672 0.803 6.311 -0.2120 -1.5977 -1.4057 4871TIP3 H231658 5.753 0.714 6.403 -1.8064 -0.6960 0.9695 4872TIP3 OH231659 2.950 1.481 6.251 0.0955 0.4562 0.7087 4872TIP3 H131660 2.949 1.557 6.193 0.5618 0.2411 0.4127 4872TIP3 H231661 2.860 1.447 6.248 0.2724 0.0361 -0.4382 4873TIP3 OH231662 1.467 1.883 6.579 0.8026 0.0142 -0.1715 4873TIP3 H131663 1.508 1.967 6.561 2.2287 -0.4261 0.8472 4873TIP3 H231664 1.374 1.897 6.561 1.1362 1.5385 -0.8689 4874TIP3 OH231665 2.602 2.002 0.846 -0.3060 0.0151 0.8178 4874TIP3 H131666 2.635 2.069 0.906 0.6698 1.2791 -1.0583 4874TIP3 H231667 2.644 1.921 0.875 -1.4629 0.1552 3.0895 4875TIP3 OH231668 0.502 3.917 6.371 0.3334 -0.2397 0.4578 4875TIP3 H131669 0.587 3.919 6.417 0.7490 -1.7320 -0.1654 4875TIP3 H231670 0.447 3.863 6.427 0.3952 -0.8544 -0.0638 4876TIP3 OH231671 5.438 0.948 6.683 0.2304 0.2633 0.4699 4876TIP3 H131672 5.473 0.989 6.762 0.4972 0.1415 0.4164 4876TIP3 H231673 5.515 0.912 6.638 0.0190 -0.1795 0.4498 4877TIP3 OH231674 3.770 0.960 0.258 -0.2708 0.2303 -0.2321 4877TIP3 H131675 3.852 0.927 0.220 0.3038 2.2256 -0.8638 4877TIP3 H231676 3.701 0.909 0.215 0.5116 0.5601 -1.9308 4878TIP3 OH231677 0.514 5.712 6.656 0.0786 -0.0690 0.7276 4878TIP3 H131678 0.482 5.655 6.586 0.5968 0.8190 -0.2720 4878TIP3 H231679 0.453 5.786 6.656 0.9494 0.6788 0.1384 4879TIP3 OH231680 3.380 5.459 6.776 0.3157 0.2501 0.2751 4879TIP3 H131681 3.432 5.398 6.723 -0.3125 1.4645 -1.8466 4879TIP3 H231682 3.304 5.479 6.721 -2.0085 -0.7321 2.8670 4880TIP3 OH231683 6.265 5.825 1.438 -0.3271 -0.1051 -0.4500 4880TIP3 H131684 6.337 5.872 1.482 -0.4131 -0.5134 0.1353 4880TIP3 H231685 6.214 5.894 1.396 0.6240 0.1626 -1.2125 4881TIP3 OH231686 6.423 1.337 6.362 -0.3441 0.5224 -0.0522 4881TIP3 H131687 6.409 1.243 6.367 0.2411 0.3124 -1.6890 4881TIP3 H231688 0.022 1.351 6.397 0.4545 0.1487 -1.8247 4882TIP3 OH231689 4.852 4.928 1.256 0.2448 0.0963 0.0512 4882TIP3 H131690 4.904 4.848 1.253 0.6853 0.3916 -1.7065 4882TIP3 H231691 4.836 4.944 1.349 -2.0761 -3.4454 0.4551 4883TIP3 OH231692 3.841 4.308 2.170 0.0016 0.0239 -0.0424 4883TIP3 H131693 3.904 4.318 2.099 -0.5252 -0.9730 -0.6723 4883TIP3 H231694 3.793 4.228 2.148 0.5797 -0.9639 2.0159 4884TIP3 OH231695 0.252 2.118 6.993 -0.5734 0.2073 0.1955 4884TIP3 H131696 0.327 2.177 6.996 0.1561 -0.5681 -1.6671 4884TIP3 H231697 0.259 2.067 7.074 1.7793 -0.8127 -0.5557 4885TIP3 OH231698 1.414 4.438 5.599 -0.3186 0.2435 0.0641 4885TIP3 H131699 1.434 4.477 5.514 -2.5031 -0.3267 -0.7740 4885TIP3 H231700 1.499 4.420 5.638 0.9436 -2.5813 -3.4229 4886TIP3 OH231701 3.413 2.039 6.783 -0.1898 1.2271 -0.3298 4886TIP3 H131702 3.498 2.015 6.746 -0.3431 0.4890 -0.2139 4886TIP3 H231703 3.374 1.956 6.810 -2.0077 1.2266 -2.6334 4887TIP3 OH231704 3.511 5.837 0.840 0.0375 -0.0752 -0.5517 4887TIP3 H131705 3.426 5.792 0.838 0.3798 -0.9249 1.5329 4887TIP3 H231706 3.568 5.781 0.788 -0.0982 -0.8814 0.1326 4888TIP3 OH231707 6.459 1.970 0.473 -0.3344 0.2513 0.2944 4888TIP3 H131708 6.447 1.977 0.378 -0.7335 0.1420 0.3343 4888TIP3 H231709 6.372 1.950 0.507 0.3178 -3.1321 0.3739 4889TIP3 OH231710 2.831 1.515 0.741 0.2347 -0.2184 -0.3936 4889TIP3 H131711 2.785 1.590 0.703 -0.3883 -1.9289 -3.3649 4889TIP3 H231712 2.796 1.508 0.829 0.4901 3.0548 0.0883 4890TIP3 OH231713 3.402 1.153 0.005 -0.0053 -0.4871 -0.1390 4890TIP3 H131714 3.364 1.172 7.444 0.5149 0.0071 -0.2680 4890TIP3 H231715 3.495 1.171 7.519 -0.0799 0.5620 0.8009 4891TIP3 OH231716 0.818 1.752 7.178 0.5335 0.6683 0.3980 4891TIP3 H131717 0.772 1.669 7.169 -1.4598 1.6102 1.1807 4891TIP3 H231718 0.900 1.740 7.131 -0.4392 -1.1862 -0.9308 4892TIP3 OH231719 1.727 2.169 6.948 -0.1037 -0.2291 -0.2218 4892TIP3 H131720 1.653 2.189 7.005 0.2000 -1.3196 0.5966 4892TIP3 H231721 1.696 2.097 6.893 -0.0863 0.2024 -0.8023 4893TIP3 OH231722 0.836 3.733 1.110 0.4386 -0.2781 -0.1030 4893TIP3 H131723 0.791 3.814 1.134 -1.6906 -1.4557 0.0799 4893TIP3 H231724 0.916 3.733 1.163 -1.3420 -0.0491 2.7580 4894TIP3 OH231725 3.099 0.361 0.799 0.0733 -0.3932 0.4711 4894TIP3 H131726 3.155 0.286 0.781 -0.3829 -0.8655 0.9707 4894TIP3 H231727 3.148 0.414 0.862 1.6546 1.2353 -1.9464 4895TIP3 OH231728 2.221 1.471 7.150 0.1021 1.0669 0.0676 4895TIP3 H131729 2.189 1.541 7.094 1.7789 1.3324 -0.6028 4895TIP3 H231730 2.305 1.502 7.183 0.7898 -0.5217 -0.0818 4896TIP3 OH231731 1.067 3.130 6.100 0.3114 0.4048 0.3461 4896TIP3 H131732 1.109 3.121 6.186 -1.7389 0.3370 1.4082 4896TIP3 H231733 1.064 3.040 6.066 1.0507 0.4176 0.2382 4897TIP3 OH231734 1.581 3.944 6.099 0.1771 0.3794 0.4439 4897TIP3 H131735 1.522 3.959 6.173 -0.9407 -2.5449 0.2637 4897TIP3 H231736 1.539 3.987 6.025 -1.0410 -0.4620 0.6211 4898TIP3 OH231737 3.284 6.080 6.977 -0.0597 -0.3755 0.1824 4898TIP3 H131738 3.302 6.061 7.068 -1.2251 2.3317 1.0943 4898TIP3 H231739 3.198 6.123 6.978 -0.5449 -1.1195 -2.3028 4899TIP3 OH231740 2.436 6.061 0.070 -0.1745 0.3364 -0.2100 4899TIP3 H131741 2.403 6.097 0.152 -0.6424 0.4368 -0.4438 4899TIP3 H231742 2.531 6.074 0.075 -0.3276 1.5515 -0.2651 4900TIP3 OH231743 3.633 3.605 0.320 -0.0032 0.5404 0.0748 4900TIP3 H131744 3.551 3.597 0.273 -0.7886 0.0483 1.4674 4900TIP3 H231745 3.607 3.638 0.407 1.4460 2.0977 -0.0245 4901TIP3 OH231746 0.136 2.565 1.044 0.3014 -0.4598 0.2036 4901TIP3 H131747 0.163 2.544 1.134 0.3489 -1.1112 0.0360 4901TIP3 H231748 0.171 2.494 0.991 -2.9375 -2.2086 0.1354 4902TIP3 OH231749 4.124 6.352 6.753 -0.5899 0.3645 0.0063 4902TIP3 H131750 4.121 6.285 6.686 -0.1200 1.5308 -1.2237 4902TIP3 H231751 4.213 6.347 6.789 0.3147 1.9453 -1.8565 4903TIP3 OH231752 4.508 6.141 6.536 -0.8833 0.0135 -0.3721 4903TIP3 H131753 4.484 6.138 6.629 0.1601 0.4498 -0.0689 4903TIP3 H231754 4.551 6.057 6.520 -1.9460 -0.4804 -0.7354 4904TIP3 OH231755 0.238 1.304 6.121 0.2238 -0.1987 0.0275 4904TIP3 H131756 0.292 1.377 6.151 -1.7319 0.8567 1.1846 4904TIP3 H231757 0.226 1.320 6.027 2.0077 -0.5671 -0.2999 4905TIP3 OH231758 0.673 1.758 0.565 -0.0948 -0.7215 0.6931 4905TIP3 H131759 0.616 1.702 0.619 -0.3079 -0.3847 0.8217 4905TIP3 H231760 0.738 1.792 0.626 0.9027 -1.9264 0.3599 4906TIP3 OH231761 1.030 4.201 0.697 0.2946 0.1509 0.1324 4906TIP3 H131762 0.940 4.208 0.666 0.4671 1.3412 -0.1544 4906TIP3 H231763 1.069 4.285 0.675 1.7017 -0.6129 -0.4345 4907TIP3 OH231764 5.412 4.368 6.052 -0.5852 -0.2443 0.2129 4907TIP3 H131765 5.353 4.407 5.988 0.1740 -0.4070 -0.6156 4907TIP3 H231766 5.476 4.437 6.070 -0.0260 -0.6400 -0.2251 4908TIP3 OH231767 5.979 5.629 5.384 0.4550 0.8342 0.0322 4908TIP3 H131768 5.924 5.623 5.305 -1.9423 -0.1414 1.6746 4908TIP3 H231769 5.943 5.704 5.431 0.2989 -0.0071 1.2869 4909TIP3 OH231770 3.686 3.146 1.574 -0.0649 0.5560 0.3903 4909TIP3 H131771 3.702 3.053 1.594 0.6403 0.4424 -0.6259 4909TIP3 H231772 3.718 3.193 1.651 -0.3016 -0.0255 0.8564 4910TIP3 OH231773 4.424 4.783 7.513 0.3478 -0.1617 0.3486 4910TIP3 H131774 4.451 4.852 0.048 -1.2669 -0.2895 1.2745 4910TIP3 H231775 4.354 4.736 0.034 1.8399 -2.9161 0.0648 4911TIP3 OH231776 3.189 3.972 7.267 0.1726 -0.1496 -0.2381 4911TIP3 H131777 3.119 3.979 7.203 -0.5402 0.3409 0.5714 4911TIP3 H231778 3.209 3.879 7.272 -0.3546 -0.2799 -0.5392 4912TIP3 OH231779 1.148 0.857 0.467 -0.3592 -0.1888 -0.5401 4912TIP3 H131780 1.115 0.922 0.406 1.3780 0.2940 -1.0127 4912TIP3 H231781 1.161 0.778 0.414 0.3707 -0.0159 -0.6223 4913TIP3 OH231782 2.560 1.197 2.026 0.1312 0.2482 -0.2686 4913TIP3 H131783 2.559 1.276 2.081 1.1276 1.6190 -2.1320 4913TIP3 H231784 2.518 1.223 1.945 0.7978 -1.0390 -1.0667 4914TIP3 OH231785 5.099 1.970 6.873 -0.6369 -0.3395 0.1242 4914TIP3 H131786 5.099 1.892 6.928 2.0102 -1.4837 -1.3372 4914TIP3 H231787 5.070 1.939 6.787 -0.0480 0.3691 -0.3425 4915TIP3 OH231788 0.304 4.328 6.057 -0.7052 0.6849 -0.3168 4915TIP3 H131789 0.292 4.273 6.134 -0.5098 1.2600 0.1310 4915TIP3 H231790 0.395 4.356 6.061 -0.4457 0.0138 -1.2370 4916TIP3 OH231791 1.467 1.214 7.224 0.1460 -0.2494 0.0709 4916TIP3 H131792 1.504 1.128 7.243 -0.7594 -0.5552 0.4855 4916TIP3 H231793 1.393 1.222 7.283 0.7699 1.2172 0.7147 4917TIP3 OH231794 0.817 4.333 5.801 0.0986 -0.2276 -0.4995 4917TIP3 H131795 0.909 4.305 5.800 -0.0861 -0.8683 -0.2093 4917TIP3 H231796 0.779 4.291 5.724 0.2135 0.6342 -1.0354 4918TIP3 OH231797 2.466 4.452 0.452 -0.3375 0.8512 0.2102 4918TIP3 H131798 2.420 4.431 0.370 -0.6834 3.0756 -0.2274 4918TIP3 H231799 2.398 4.447 0.519 -0.9168 2.5918 -0.2070 4919TIP3 OH231800 5.457 5.508 0.553 -0.0010 0.2712 0.1778 4919TIP3 H131801 5.467 5.598 0.522 -1.5730 -0.0165 -1.3173 4919TIP3 H231802 5.415 5.462 0.480 1.0685 -1.7763 0.7755 4920TIP3 OH231803 6.219 5.453 5.329 0.3238 -0.0408 0.0016 4920TIP3 H131804 6.147 5.515 5.320 -0.1482 -0.4343 0.9453 4920TIP3 H231805 6.188 5.388 5.391 0.5377 -1.6559 -1.4974 4921TIP3 OH231806 4.861 4.415 7.106 0.3013 -0.1185 -0.0273 4921TIP3 H131807 4.774 4.444 7.136 -0.9754 -3.8293 0.3965 4921TIP3 H231808 4.922 4.469 7.155 -1.7841 1.0131 1.4983 4922TIP3 OH231809 0.120 4.101 7.209 -0.1072 0.0861 -0.1712 4922TIP3 H131810 0.056 4.065 7.271 -0.1516 0.7406 0.1790 4922TIP3 H231811 0.170 4.026 7.179 -2.4294 -0.8059 -2.1257 4923TIP3 OH231812 3.181 2.693 0.998 -0.1505 0.8386 0.4001 4923TIP3 H131813 3.120 2.639 1.048 0.1462 0.2755 0.1620 4923TIP3 H231814 3.194 2.771 1.052 -1.4962 1.2166 0.2058 4924TIP3 OH231815 0.149 1.809 0.898 0.1008 -0.7094 0.4688 4924TIP3 H131816 0.124 1.743 0.834 0.5816 -0.6637 0.2309 4924TIP3 H231817 0.073 1.866 0.905 1.3571 1.6965 -3.0618 4925TIP3 OH231818 6.394 5.296 5.511 -0.8042 -0.2423 -0.0929 4925TIP3 H131819 6.372 5.208 5.481 0.7175 -0.5324 -0.4351 4925TIP3 H231820 6.395 5.349 5.432 4.0899 -1.1838 -1.0282 4926TIP3 OH231821 3.060 5.593 0.115 0.0558 0.3091 0.0476 4926TIP3 H131822 2.972 5.601 0.079 0.1353 0.8898 -0.0304 4926TIP3 H231823 3.117 5.629 0.047 0.2147 1.3502 0.7102 4927TIP3 OH231824 6.141 5.543 6.288 -0.5823 -0.3228 0.3154 4927TIP3 H131825 6.143 5.580 6.377 -3.2396 -1.9080 1.1313 4927TIP3 H231826 6.088 5.605 6.238 -1.0294 -0.5813 0.4595 4928TIP3 OH231827 4.197 6.066 1.080 0.2437 -0.2483 -0.5944 4928TIP3 H131828 4.139 6.142 1.080 0.0648 -0.3657 0.5017 4928TIP3 H231829 4.276 6.097 1.034 -0.3012 0.2013 -1.2613 4929TIP3 OH231830 1.795 5.618 7.244 -0.1973 0.1741 -0.5544 4929TIP3 H131831 1.798 5.706 7.284 -3.3861 0.6539 -1.0959 4929TIP3 H231832 1.875 5.575 7.275 0.0408 2.2659 2.1493 4930TIP3 OH231833 4.514 4.152 0.906 0.8403 0.1377 0.1261 4930TIP3 H131834 4.441 4.091 0.915 -0.8239 2.1798 1.7053 4930TIP3 H231835 4.494 4.201 0.825 -0.5031 1.7398 1.3491 4931TIP3 OH231836 2.872 3.307 0.040 -0.4354 -0.0707 -0.0625 4931TIP3 H131837 2.968 3.306 0.039 -0.3602 0.6282 1.9514 4931TIP3 H231838 2.847 3.265 7.483 1.5832 0.6786 -1.1348 4932TIP3 OH231839 2.447 5.823 7.154 0.4336 -0.3322 0.0219 4932TIP3 H131840 2.446 5.836 7.060 -0.2670 -0.0006 0.0695 4932TIP3 H231841 2.359 5.794 7.176 0.6237 -0.5336 0.5606 4933TIP3 OH231842 5.903 5.386 6.984 0.5449 -0.3831 -0.1262 4933TIP3 H131843 5.955 5.316 7.023 -0.3402 -0.2189 1.4434 4933TIP3 H231844 5.821 5.344 6.959 -0.4030 0.1981 1.7532 4934TIP3 OH231845 2.025 5.296 1.012 -0.3111 0.3778 -0.1151 4934TIP3 H131846 2.070 5.322 0.931 -0.2033 0.7958 0.0774 4934TIP3 H231847 1.938 5.334 1.004 -0.8347 -0.9147 -0.7477 4935TIP3 OH231848 2.384 2.999 0.985 -0.9189 -0.0628 1.0600 4935TIP3 H131849 2.291 2.990 1.006 -1.2656 -1.8918 -0.9134 4935TIP3 H231850 2.406 2.919 0.938 1.3435 0.9172 0.3047 4936TIP3 OH231851 1.312 0.975 6.470 -0.1362 -0.2444 0.6123 4936TIP3 H131852 1.252 0.978 6.545 -1.6608 -2.3130 -0.4106 4936TIP3 H231853 1.261 1.011 6.397 0.6048 -0.1637 0.1189 4937TIP3 OH231854 6.228 3.808 0.910 0.1315 0.2064 0.3182 4937TIP3 H131855 6.292 3.774 0.848 -0.5556 -1.4051 0.4517 4937TIP3 H231856 6.264 3.786 0.996 -0.8878 -1.3287 0.3842 4938TIP3 OH231857 5.650 6.208 5.929 0.5142 0.2648 -0.2285 4938TIP3 H131858 5.635 6.246 6.015 -1.1934 -0.2926 -0.2436 4938TIP3 H231859 5.698 6.276 5.881 2.3439 0.2023 1.4293 4939TIP3 OH231860 4.724 6.093 0.256 -0.3583 0.2035 0.3385 4939TIP3 H131861 4.651 6.036 0.233 1.4483 -1.9716 -0.2739 4939TIP3 H231862 4.765 6.114 0.172 -0.8804 2.3725 0.5592 4940TIP3 OH231863 3.492 3.187 0.296 0.5018 0.0821 0.8639 4940TIP3 H131864 3.497 3.097 0.263 4.0175 -0.5017 2.5536 4940TIP3 H231865 3.569 3.197 0.351 0.0658 4.0782 1.0462 4941TIP3 OH231866 4.503 2.660 0.396 -1.0197 -0.2770 -0.5892 4941TIP3 H131867 4.561 2.667 0.320 -0.9051 -1.1982 -0.6002 4941TIP3 H231868 4.518 2.741 0.444 0.0231 -0.3404 -0.7735 4942TIP3 OH231869 5.943 3.059 1.147 0.3742 0.5150 -0.2452 4942TIP3 H131870 5.862 3.010 1.156 0.8229 -0.6186 -1.8579 4942TIP3 H231871 5.921 3.134 1.092 -0.1692 1.8607 1.6998 4943TIP3 OH231872 5.068 3.438 2.152 0.0951 0.3300 -0.2715 4943TIP3 H131873 5.080 3.408 2.242 0.0918 0.8763 -0.0896 4943TIP3 H231874 5.157 3.455 2.120 0.4321 -2.7219 -1.3911 4944TIP3 OH231875 5.619 4.765 1.556 -0.1486 -0.0332 -0.3164 4944TIP3 H131876 5.683 4.792 1.622 1.6384 -3.9120 -0.1709 4944TIP3 H231877 5.672 4.742 1.479 -1.5439 -1.3929 -0.9261 4945TIP3 OH231878 5.669 3.753 6.941 -0.5698 0.3996 -0.4538 4945TIP3 H131879 5.685 3.668 6.981 -1.0375 0.5298 0.0082 4945TIP3 H231880 5.756 3.784 6.917 -0.1139 0.9181 1.6734 4946TIP3 OH231881 0.555 2.871 7.385 0.0956 -0.2650 0.0937 4946TIP3 H131882 0.585 2.780 7.390 -0.9065 -0.5811 0.5594 4946TIP3 H231883 0.487 2.878 7.452 1.8232 1.5052 1.8603 4947TIP3 OH231884 4.851 5.582 0.953 -0.2001 0.2826 -0.6307 4947TIP3 H131885 4.878 5.575 1.045 -0.9133 -0.1402 -0.4401 4947TIP3 H231886 4.890 5.505 0.911 -4.0746 -2.6490 0.4512 4948TIP3 OH231887 0.006 4.899 0.143 0.2804 0.3537 0.4347 4948TIP3 H131888 0.020 4.965 0.075 -0.5114 -0.2510 -0.3305 4948TIP3 H231889 0.032 4.817 0.103 -0.6153 -0.0691 0.6943 4949TIP3 OH231890 0.563 5.911 4.921 -0.3962 -0.1933 0.2571 4949TIP3 H131891 0.649 5.873 4.939 0.6335 0.4842 -2.6973 4949TIP3 H231892 0.520 5.847 4.864 -0.3764 1.0302 -1.2005 4950TIP3 OH231893 1.546 4.269 1.574 0.0252 -0.0322 0.2623 4950TIP3 H131894 1.563 4.176 1.555 -0.6032 0.3023 -2.2130 4950TIP3 H231895 1.459 4.285 1.537 0.1076 1.5411 0.7150 4951TIP3 OH231896 3.925 3.428 7.103 0.1618 0.4448 0.0354 4951TIP3 H131897 3.893 3.448 7.015 -0.3727 0.6719 0.2824 4951TIP3 H231898 3.941 3.333 7.101 -2.9185 -0.2031 0.6449 4952TIP3 OH231899 4.047 4.536 0.328 0.4625 0.2061 -0.1052 4952TIP3 H131900 4.090 4.572 0.250 1.2696 -0.9717 -0.2444 4952TIP3 H231901 4.117 4.490 0.374 0.2196 1.7189 1.8771 4953TIP3 OH231902 0.065 4.999 1.623 -0.3320 0.0065 -0.0341 4953TIP3 H131903 0.152 4.975 1.655 -0.2507 0.9326 0.4728 4953TIP3 H231904 0.006 4.971 1.693 -0.4893 -0.9764 -0.5491 4954TIP3 OH231905 3.743 0.582 0.174 -0.0559 -0.1335 -0.0228 4954TIP3 H131906 3.746 0.575 0.269 0.8206 0.3670 -0.0043 4954TIP3 H231907 3.825 0.626 0.150 -0.5796 0.3804 -0.9500 4955TIP3 OH231908 4.893 1.056 5.979 0.0921 0.3411 0.5537 4955TIP3 H131909 4.865 1.147 5.988 0.8879 1.1282 -3.0623 4955TIP3 H231910 4.816 1.012 5.942 0.3855 0.0868 0.2475 4956TIP3 OH231911 5.363 1.377 6.670 1.1438 -0.0693 0.2882 4956TIP3 H131912 5.300 1.419 6.611 -0.5799 -2.1501 0.4920 4956TIP3 H231913 5.415 1.321 6.613 0.4746 -0.9542 0.5318 4957TIP3 OH231914 3.956 0.018 7.503 -0.2108 -0.0252 -0.1736 4957TIP3 H131915 3.978 0.108 0.005 0.8904 -0.2930 -0.1094 4957TIP3 H231916 3.947 6.459 0.060 0.3852 -0.2239 -0.2161 4958TIP3 OH231917 5.383 5.584 7.326 0.0410 -0.1108 0.3097 4958TIP3 H131918 5.406 5.649 7.259 1.8780 -2.0163 -1.0591 4958TIP3 H231919 5.311 5.534 7.287 -0.7831 0.5391 0.9833 4959TIP3 OH231920 0.926 4.411 0.482 -0.1161 0.2054 0.3234 4959TIP3 H131921 0.945 4.371 0.397 0.0971 -0.5098 0.6983 4959TIP3 H231922 0.850 4.362 0.514 -1.4826 1.8079 -0.3387 4960TIP3 OH231923 2.589 5.293 6.450 -0.1775 -0.0530 -0.2518 4960TIP3 H131924 2.600 5.247 6.533 0.5007 2.8122 1.3960 4960TIP3 H231925 2.496 5.318 6.449 -0.0671 0.3779 -0.0623 4961TIP3 OH231926 6.383 6.199 0.639 -0.0156 0.1617 0.1643 4961TIP3 H131927 6.343 6.253 0.708 -0.5586 0.7552 -0.5886 4961TIP3 H231928 6.448 6.146 0.684 -0.1644 0.7419 1.0903 4962TIP3 OH231929 4.288 2.607 0.208 -0.0124 0.4027 -0.3124 4962TIP3 H131930 4.381 2.588 0.219 0.0231 0.6002 -0.2683 4962TIP3 H231931 4.246 2.521 0.206 -0.1811 0.3046 2.6585 4963TIP3 OH231932 1.829 3.252 6.322 -0.0103 0.2574 -0.3395 4963TIP3 H131933 1.861 3.286 6.239 0.3756 -1.5597 -0.9693 4963TIP3 H231934 1.844 3.158 6.318 -0.9814 -0.0248 1.3513 4964TIP3 OH231935 0.267 2.407 0.432 0.0911 -0.1838 0.2649 4964TIP3 H131936 0.215 2.474 0.388 -0.1244 -0.6545 -0.2111 4964TIP3 H231937 0.330 2.456 0.486 -0.9062 0.3911 0.9317 4965TIP3 OH231938 4.985 3.814 6.653 -0.1172 0.2487 0.4215 4965TIP3 H131939 5.034 3.875 6.598 -1.0521 0.7117 0.0697 4965TIP3 H231940 4.945 3.753 6.591 -0.7809 0.4776 0.6193 4966TIP3 OH231941 5.546 0.076 1.799 0.6316 0.3809 0.3108 4966TIP3 H131942 5.501 6.481 1.802 1.3916 -0.0379 0.3660 4966TIP3 H231943 5.504 0.124 1.728 1.0775 -0.5725 -0.6113 4967TIP3 OH231944 2.535 3.206 1.408 -0.8828 0.1373 -0.2571 4967TIP3 H131945 2.461 3.196 1.348 0.4202 0.2727 -1.9897 4967TIP3 H231946 2.611 3.178 1.356 0.2547 -0.2441 1.5400 4968TIP3 OH231947 3.226 1.813 7.520 -0.4391 0.4401 0.5580 4968TIP3 H131948 3.245 1.818 7.427 -2.2074 0.4382 0.1621 4968TIP3 H231949 3.173 1.734 0.005 0.6391 -0.1769 1.7612 4969TIP3 OH231950 6.063 4.007 6.500 -0.3087 -0.4580 0.4620 4969TIP3 H131951 6.139 4.062 6.483 -1.4508 0.5479 -1.6968 4969TIP3 H231952 6.002 4.064 6.547 -1.1282 -0.1136 -0.9757 4970TIP3 OH231953 0.526 4.824 0.572 0.3262 -0.8770 -0.4129 4970TIP3 H131954 0.514 4.887 0.643 -0.4918 -1.0016 -0.4270 4970TIP3 H231955 0.558 4.876 0.499 3.6757 -1.1205 0.7349 4971TIP3 OH231956 2.157 4.575 0.897 -0.5750 0.1196 -0.0279 4971TIP3 H131957 2.228 4.570 0.833 1.9986 0.1426 2.6027 4971TIP3 H231958 2.125 4.665 0.890 0.0911 0.3108 -0.8468 4972TIP3 OH231959 5.908 0.233 6.770 0.0145 0.1509 -0.3737 4972TIP3 H131960 5.885 0.140 6.772 -0.1958 0.1999 1.5269 4972TIP3 H231961 5.942 0.251 6.858 -0.4597 1.9825 -0.5287 4973TIP3 OH231962 6.326 5.448 0.623 0.1782 0.8363 -0.8378 4973TIP3 H131963 6.331 5.369 0.677 0.6950 1.2570 -0.2540 4973TIP3 H231964 6.235 5.475 0.628 0.1767 0.7432 -0.3532 4974TIP3 OH231965 1.753 2.965 7.153 -0.4522 -0.0662 -0.2809 4974TIP3 H131966 1.664 2.966 7.119 -1.2542 2.0752 1.6139 4974TIP3 H231967 1.745 2.998 7.243 2.0300 -1.6137 0.5989 4975TIP3 OH231968 5.329 0.755 0.030 0.1919 0.0268 0.3886 4975TIP3 H131969 5.413 0.716 0.004 -0.4415 -0.7437 -0.5593 4975TIP3 H231970 5.309 0.714 0.113 0.8939 0.4471 0.7807 4976TIP3 OH231971 4.113 4.317 0.510 -0.0581 0.4910 -0.5153 4976TIP3 H131972 4.181 4.300 0.576 -0.2051 1.7714 -0.0044 4976TIP3 H231973 4.162 4.324 0.427 0.4401 1.2574 -0.1741 4977TIP3 OH231974 4.785 6.061 5.689 -0.2608 0.0678 0.1823 4977TIP3 H131975 4.702 6.076 5.734 -0.5436 -3.2308 1.0323 4977TIP3 H231976 4.761 6.039 5.600 -0.4474 -1.5781 0.5993 4978TIP3 OH231977 5.527 2.062 7.067 0.8847 -0.4271 -0.0016 4978TIP3 H131978 5.521 2.145 7.019 0.1583 0.1640 1.0692 4978TIP3 H231979 5.549 2.088 7.157 -1.3376 -1.2184 0.8280 4979TIP3 OH231980 6.092 3.985 5.810 0.1257 0.0331 0.4003 4979TIP3 H131981 6.178 3.955 5.839 -0.4522 -2.1369 0.0018 4979TIP3 H231982 6.111 4.047 5.739 1.3678 -1.2870 -0.4602 4980TIP3 OH231983 6.467 3.172 0.684 -0.0955 0.4653 0.4718 4980TIP3 H131984 0.007 3.081 0.691 -1.3106 0.0802 0.7214 4980TIP3 H231985 0.055 3.223 0.705 0.5600 -0.5117 0.5086 4981TIP3 OH231986 3.649 2.659 2.033 -0.4663 0.3138 0.4789 4981TIP3 H131987 3.709 2.586 2.019 -1.4404 -0.4293 0.0349 4981TIP3 H231988 3.681 2.728 1.975 -0.9160 -0.6228 -0.9685 4982TIP3 OH231989 0.485 6.364 5.591 -0.0588 0.3388 0.2594 4982TIP3 H131990 0.460 6.451 5.623 0.4377 0.4917 0.2368 4982TIP3 H231991 0.488 6.373 5.495 0.0765 0.3191 0.2617 4983TIP3 OH231992 2.225 0.828 5.245 0.9948 -0.1825 -0.3644 4983TIP3 H131993 2.137 0.791 5.241 1.0612 -0.2599 -1.3769 4983TIP3 H231994 2.283 0.755 5.222 1.3831 -0.3001 0.9300 4984TIP3 OH231995 5.852 1.601 0.532 -0.5923 -0.4907 -0.2652 4984TIP3 H131996 5.789 1.672 0.521 -0.5825 -0.1964 1.3246 4984TIP3 H231997 5.802 1.531 0.574 -0.4067 -1.1403 -1.1039 4985TIP3 OH231998 1.300 4.493 6.567 0.5551 -0.0801 -0.1869 4985TIP3 H131999 1.361 4.481 6.493 -0.3646 -0.5716 -0.8878 4985TIP3 H232000 1.334 4.569 6.613 0.1545 1.3828 -2.1685 4986TIP3 OH232001 0.842 5.980 1.213 -0.1684 -0.4429 0.0996 4986TIP3 H132002 0.765 5.951 1.165 0.0681 -2.0718 0.6701 4986TIP3 H232003 0.878 6.051 1.159 -0.7254 -1.2480 -1.3729 4987TIP3 OH232004 1.792 2.723 6.585 0.1958 0.3334 0.1651 4987TIP3 H132005 1.736 2.744 6.660 1.3095 0.5919 0.9461 4987TIP3 H232006 1.738 2.665 6.532 -1.5664 2.1128 -0.1400 4988TIP3 OH232007 0.461 2.151 6.562 -0.0162 -0.5510 0.0813 4988TIP3 H132008 0.540 2.132 6.511 -1.1505 -0.2111 -1.9140 4988TIP3 H232009 0.469 2.096 6.640 3.2352 1.0926 1.1079 4989TIP3 OH232010 4.929 2.681 6.711 -0.6549 0.1799 -0.2431 4989TIP3 H132011 4.886 2.598 6.733 0.5011 -0.2899 0.3711 4989TIP3 H232012 4.959 2.715 6.795 -0.8065 1.0532 -0.5330 4990TIP3 OH232013 2.737 5.957 1.060 0.1412 0.0675 0.2530 4990TIP3 H132014 2.650 5.934 1.028 1.4296 -1.7864 -2.2211 4990TIP3 H232015 2.742 5.916 1.147 -0.4312 -2.5467 -0.8518 4991TIP3 OH232016 0.020 5.615 0.800 -0.7049 -0.0294 -0.0393 4991TIP3 H132017 0.004 5.546 0.736 2.6460 -2.2667 1.2534 4991TIP3 H232018 0.089 5.668 0.762 2.3114 -2.1843 1.9823 4992TIP3 OH232019 1.041 5.001 7.277 -0.1268 -0.7216 -0.0297 4992TIP3 H132020 0.988 4.924 7.297 0.0279 -1.2884 -1.6027 4992TIP3 H232021 0.994 5.043 7.204 -2.1240 2.6766 2.8792 4993TIP3 OH232022 3.945 3.056 5.532 0.1745 0.0724 0.3262 4993TIP3 H132023 3.879 3.125 5.523 1.5224 1.4178 0.3300 4993TIP3 H232024 3.987 3.051 5.447 0.1641 -0.6950 0.3578 4994TIP3 OH232025 4.118 4.413 6.360 -0.7300 0.3053 0.4308 4994TIP3 H132026 4.173 4.419 6.438 -1.2922 -0.8940 0.9369 4994TIP3 H232027 4.085 4.502 6.348 -0.2121 0.6248 1.2443 4995TIP3 OH232028 3.919 0.003 1.875 -0.0540 -0.1858 -0.0305 4995TIP3 H132029 3.848 0.017 1.812 0.7162 1.0636 -0.6612 4995TIP3 H232030 3.946 0.091 1.901 0.9825 -0.6460 0.5144 4996TIP3 OH232031 0.381 1.084 7.225 0.4579 -0.4014 0.1562 4996TIP3 H132032 0.421 1.142 7.289 1.4285 -1.9784 1.0656 4996TIP3 H232033 0.400 0.996 7.258 -0.9660 -1.2457 -1.1363 4997TIP3 OH232034 4.300 1.973 1.663 -0.1780 0.3222 0.7876 4997TIP3 H132035 4.263 1.887 1.646 -0.3875 0.7209 -0.9013 4997TIP3 H232036 4.258 2.031 1.600 -0.7370 1.8738 2.4863 4998TIP3 OH232037 2.483 0.879 1.163 -0.6858 -0.0294 0.0557 4998TIP3 H132038 2.436 0.932 1.228 -0.2740 1.2795 -0.6828 4998TIP3 H232039 2.539 0.941 1.117 2.3776 -1.5950 1.3632 4999TIP3 OH232040 6.396 2.436 7.337 0.1621 1.0153 0.2079 4999TIP3 H132041 6.386 2.520 7.291 1.2039 1.5217 0.8898 4999TIP3 H232042 6.485 2.437 7.371 -0.3233 0.3039 1.5704 5000TIP3 OH232043 6.484 1.544 1.954 -0.3111 -0.7727 -0.5100 5000TIP3 H132044 6.480 1.640 1.954 -1.5071 -0.8143 -1.1910 5000TIP3 H232045 6.431 1.518 2.028 2.3084 -0.8846 1.4814 5001TIP3 OH232046 6.287 6.330 1.096 -0.5075 0.4094 0.1804 5001TIP3 H132047 6.200 6.309 1.131 -0.0263 0.8770 1.7319 5001TIP3 H232048 6.346 6.266 1.135 0.0161 0.8028 0.0531 5002TIP3 OH232049 6.303 5.598 6.938 -0.3120 0.0565 -0.0684 5002TIP3 H132050 6.218 5.604 6.980 0.0579 0.8423 0.5796 5002TIP3 H232051 6.366 5.624 7.005 0.3135 1.1043 -1.0220 5003TIP3 OH232052 4.246 1.079 2.267 0.3771 -0.3151 0.0874 5003TIP3 H132053 4.151 1.088 2.271 0.4139 -0.1659 0.7163 5003TIP3 H232054 4.263 0.985 2.273 0.3101 -0.2749 1.0738 5004TIP3 OH232055 2.484 3.250 7.310 -0.5867 0.8486 0.0162 5004TIP3 H132056 2.431 3.285 7.238 -0.4918 1.1439 0.0891 5004TIP3 H232057 2.494 3.323 7.370 0.6032 1.0366 -0.3898 5005TIP3 OH232058 4.255 6.432 1.071 -0.0497 -0.3482 -0.1735 5005TIP3 H132059 4.268 0.038 1.069 2.2134 -0.5989 -0.7705 5005TIP3 H232060 4.344 6.397 1.081 -0.8832 -2.4040 0.3806 5006TIP3 OH232061 1.669 5.709 0.148 -0.2707 -0.1546 -0.3080 5006TIP3 H132062 1.580 5.687 0.121 -0.7766 0.7632 0.5204 5006TIP3 H232063 1.708 5.751 0.071 -0.7949 0.0699 -0.4560 5007TIP3 OH232064 5.937 5.417 6.418 -0.5153 0.1476 -0.0553 5007TIP3 H132065 6.006 5.431 6.354 1.0523 0.1820 1.5594 5007TIP3 H232066 5.983 5.409 6.501 -2.3582 -1.2380 0.9031 5008TIP3 OH232067 1.870 5.851 1.186 0.4422 -0.0765 0.7609 5008TIP3 H132068 1.829 5.867 1.271 0.0457 0.9833 0.3817 5008TIP3 H232069 1.954 5.898 1.191 -0.4966 1.7856 -0.1681 5009TIP3 OH232070 3.353 0.629 0.270 0.0319 -0.1494 0.3241 5009TIP3 H132071 3.301 0.707 0.289 -0.9449 -1.1881 2.1133 5009TIP3 H232072 3.346 0.575 0.348 1.8441 -1.4293 -0.3310 5010TIP3 OH232073 4.599 3.539 7.095 0.0973 -0.1991 0.1773 5010TIP3 H132074 4.641 3.509 7.014 2.4927 2.8165 0.1180 5010TIP3 H232075 4.541 3.610 7.066 1.5755 1.4506 1.0747 5011TIP3 OH232076 3.143 6.255 0.599 -0.6506 -0.0531 0.2429 5011TIP3 H132077 3.206 6.283 0.665 -1.9431 0.5527 1.2519 5011TIP3 H232078 3.083 6.329 0.589 -0.2366 0.0638 -1.9849 5012TIP3 OH232079 4.819 0.096 0.561 0.1556 -0.1195 0.3335 5012TIP3 H132080 4.741 0.145 0.535 0.2683 -0.2808 -0.3407 5012TIP3 H232081 4.811 0.013 0.514 0.9847 0.0613 -0.1357 5013TIP3 OH232082 6.333 2.807 0.324 -0.4024 -0.2237 -0.1065 5013TIP3 H132083 6.282 2.812 0.242 -0.5375 0.8777 0.0253 5013TIP3 H232084 6.269 2.823 0.393 -0.0869 -0.0379 0.1435 5014TIP3 OH232085 3.917 3.422 0.987 -0.3194 0.1564 -0.8892 5014TIP3 H132086 3.867 3.463 1.057 -0.0526 1.6122 -1.5056 5014TIP3 H232087 4.008 3.432 1.014 -0.0899 2.4945 -2.2791 5015TIP3 OH232088 4.913 1.612 6.460 0.0768 0.3540 0.1897 5015TIP3 H132089 4.979 1.673 6.494 0.7947 -0.0697 -0.4224 5015TIP3 H232090 4.925 1.614 6.365 -0.5691 0.0047 0.0921 5016TIP3 OH232091 6.005 3.788 0.711 0.6128 -0.1390 -0.3554 5016TIP3 H132092 6.025 3.871 0.667 0.0168 0.5030 0.5312 5016TIP3 H232093 6.053 3.793 0.794 -0.8267 0.1499 0.5094 5017TIP3 OH232094 3.062 1.889 7.242 -0.2109 -0.1679 0.1098 5017TIP3 H132095 2.969 1.882 7.265 -0.8767 0.5678 -2.0793 5017TIP3 H232096 3.073 1.979 7.213 0.7856 -0.6603 -1.1661 5018TIP3 OH232097 0.572 2.949 0.889 -0.1850 -0.0156 0.2772 5018TIP3 H132098 0.612 3.014 0.947 1.2038 -1.0135 0.4951 5018TIP3 H232099 0.563 2.871 0.943 1.0702 -0.9481 -0.7916 5019TIP3 OH232100 6.208 3.136 1.689 -0.0852 0.7497 0.0505 5019TIP3 H132101 6.240 3.099 1.772 -0.0542 -0.2023 -0.3692 5019TIP3 H232102 6.191 3.228 1.709 0.3645 0.6456 0.9922 5020TIP3 OH232103 2.127 4.207 6.359 0.1024 -0.1004 -0.2210 5020TIP3 H132104 2.171 4.201 6.444 -1.1901 1.4587 0.6067 5020TIP3 H232105 2.070 4.130 6.356 1.2132 -0.9473 -0.3419 5021TIP3 OH232106 6.032 2.475 6.817 0.1038 0.2913 0.1552 5021TIP3 H132107 5.956 2.423 6.792 -0.2550 0.9336 -0.1110 5021TIP3 H232108 6.078 2.421 6.881 -0.7525 0.0338 0.5661 5022TIP3 OH232109 1.484 1.347 6.251 -0.1355 0.0762 0.3806 5022TIP3 H132110 1.420 1.316 6.315 -0.9189 -1.2060 -0.9697 5022TIP3 H232111 1.443 1.424 6.211 0.5436 1.1548 1.6580 5023TIP3 OH232112 5.628 5.761 6.564 0.4834 0.7002 0.0023 5023TIP3 H132113 5.673 5.707 6.629 -0.4578 1.1625 1.0694 5023TIP3 H232114 5.697 5.792 6.506 1.4805 0.9777 1.2902 5024TIP3 OH232115 2.388 4.111 1.434 -0.1478 0.6285 0.0905 5024TIP3 H132116 2.392 4.051 1.508 0.2903 0.3160 -0.1788 5024TIP3 H232117 2.454 4.178 1.455 -0.2495 0.7148 0.1335 5025TIP3 OH232118 4.027 6.390 6.451 0.7352 0.4737 0.6583 5025TIP3 H132119 4.061 6.301 6.463 0.4026 0.2848 0.2568 5025TIP3 H232120 4.096 6.447 6.482 1.6896 0.1188 -0.7282 5026TIP3 OH232121 3.142 3.939 6.318 -0.5997 0.4160 -0.3626 5026TIP3 H132122 3.087 3.982 6.383 -1.3000 -0.8938 -0.0624 5026TIP3 H232123 3.228 3.932 6.360 -0.8380 0.2922 0.1081 5027TIP3 OH232124 0.441 6.456 5.290 -0.8223 -0.2312 -0.1105 5027TIP3 H132125 0.492 0.043 5.261 -1.1600 -0.0313 -0.1900 5027TIP3 H232126 0.455 6.391 5.222 -1.0145 -0.0235 -0.3538 5028TIP3 OH232127 1.125 4.966 6.570 0.0818 -0.4083 -0.5019 5028TIP3 H132128 1.081 5.015 6.501 -1.1212 1.7200 1.6125 5028TIP3 H232129 1.071 4.888 6.582 -2.7811 1.6216 1.2917 5029TIP3 OH232130 3.034 2.586 0.272 0.2797 0.7987 -0.2849 5029TIP3 H132131 3.120 2.555 0.301 -0.8774 -3.2962 -0.6170 5029TIP3 H232132 3.003 2.641 0.344 0.2796 -3.5595 3.4692 5030TIP3 OH232133 1.647 5.725 6.741 -0.2646 -0.0357 -0.4442 5030TIP3 H132134 1.651 5.666 6.817 0.5520 -0.3471 -0.7181 5030TIP3 H232135 1.671 5.811 6.775 2.2103 -0.5481 -0.6964 5031TIP3 OH232136 2.490 2.982 7.279 0.1016 0.4500 0.1665 5031TIP3 H132137 2.471 3.075 7.289 1.0124 0.6524 0.1524 5031TIP3 H232138 2.409 2.944 7.245 -1.1071 0.7970 2.4432 5032TIP3 OH232139 1.759 3.881 1.327 0.8241 -0.8937 0.1116 5032TIP3 H132140 1.823 3.952 1.326 -0.3556 0.2224 1.2287 5032TIP3 H232141 1.698 3.903 1.256 -0.0481 -0.2832 1.0311 5033TIP3 OH232142 5.352 4.440 1.600 0.0015 -0.0175 -0.1039 5033TIP3 H132143 5.315 4.417 1.685 1.8416 -2.0699 0.2378 5033TIP3 H232144 5.289 4.405 1.537 0.4783 -2.0069 0.4531 5034TIP3 OH232145 3.194 4.381 1.660 -0.0113 0.6216 0.4815 5034TIP3 H132146 3.198 4.286 1.645 0.9879 0.6579 0.4637 5034TIP3 H232147 3.113 4.409 1.617 -0.0808 -0.1551 0.0927 5035TIP3 OH232148 4.683 5.068 6.961 -0.4766 -0.2825 0.0852 5035TIP3 H132149 4.688 5.133 7.032 0.4902 0.0478 -0.2531 5035TIP3 H232150 4.767 5.022 6.966 -0.1790 0.0971 -1.1563 5036TIP3 OH232151 6.420 5.754 7.278 -0.0310 -0.4076 -0.3999 5036TIP3 H132152 6.484 5.773 7.210 0.0987 -1.5829 -0.6096 5036TIP3 H232153 6.430 5.827 7.340 2.4677 -1.2255 0.2783 5037TIP3 OH232154 5.905 5.822 0.298 -0.0225 -0.0877 0.1586 5037TIP3 H132155 5.858 5.746 0.332 -0.0744 -0.8282 -1.4468 5037TIP3 H232156 5.836 5.879 0.265 -0.0876 1.3870 2.6113 5038TIP3 OH232157 4.779 1.858 0.613 0.4224 -0.6616 -0.5463 5038TIP3 H132158 4.830 1.893 0.687 0.2215 1.1642 -1.2388 5038TIP3 H232159 4.724 1.931 0.585 0.5490 -1.3026 -2.5650 5039TIP3 OH232160 1.827 4.863 7.154 -0.1626 -0.1459 1.0998 5039TIP3 H132161 1.829 4.930 7.222 2.0647 -0.5460 1.5330 5039TIP3 H232162 1.899 4.887 7.095 -0.1297 -1.4417 0.5707 5040TIP3 OH232163 3.038 3.112 4.948 0.5418 -0.3838 0.0386 5040TIP3 H132164 3.055 3.102 4.855 -0.7904 -1.1100 -0.1547 5040TIP3 H232165 3.002 3.201 4.957 0.0999 -0.5291 -0.2472 5041TIP3 OH232166 6.383 5.711 0.031 0.5079 -0.1449 0.5664 5041TIP3 H132167 6.300 5.754 0.013 1.5356 1.7120 -0.0195 5041TIP3 H232168 6.365 5.655 0.106 -1.0854 0.7629 0.9133 5042TIP3 OH232169 4.137 3.510 6.783 -0.4837 0.3557 0.4284 5042TIP3 H132170 4.204 3.536 6.720 -0.9012 2.0188 0.6344 5042TIP3 H232171 4.184 3.457 6.847 0.5530 1.1085 0.3173 5043TIP3 OH232172 6.019 5.296 7.299 0.0502 0.3299 0.3904 5043TIP3 H132173 6.092 5.244 7.332 -0.9813 -0.1638 1.9820 5043TIP3 H232174 6.006 5.264 7.209 0.8497 -0.6080 0.5891 5044TIP3 OH232175 0.151 0.343 0.247 -0.1083 -0.1031 -0.3011 5044TIP3 H132176 0.213 0.303 0.186 0.1736 -0.9544 0.5199 5044TIP3 H232177 0.171 0.436 0.245 0.2127 -0.1846 -1.1433 5045TIP3 OH232178 5.732 2.458 1.040 0.1870 0.1548 -0.6656 5045TIP3 H132179 5.796 2.475 1.108 -0.3624 -0.6892 0.0984 5045TIP3 H232180 5.782 2.419 0.968 0.4823 -0.9799 0.1221 5046TIP3 OH232181 6.090 4.388 2.046 -0.1329 -0.1062 0.6567 5046TIP3 H132182 6.132 4.443 2.112 -0.6993 2.5032 -1.0018 5046TIP3 H232183 6.012 4.354 2.089 0.6530 -0.2640 1.9943 5047TIP3 OH232184 0.022 5.231 4.930 -0.2813 -0.2655 0.1234 5047TIP3 H132185 0.063 5.317 4.936 -0.5421 -0.2088 1.4630 5047TIP3 H232186 6.456 5.225 5.009 -0.6730 -1.4489 -0.2131 5048TIP3 OH232187 3.976 4.946 0.169 0.1972 -0.4071 -0.6659 5048TIP3 H132188 4.036 4.969 0.240 0.4805 1.2826 -1.3970 5048TIP3 H232189 4.032 4.908 0.101 0.3359 0.4579 -1.0416 5049TIP3 OH232190 5.376 3.798 0.841 0.0649 -0.0809 -0.0005 5049TIP3 H132191 5.323 3.791 0.762 -0.1375 1.8572 -0.0725 5049TIP3 H232192 5.426 3.878 0.830 0.4044 -0.0381 1.6241 5050TIP3 OH232193 3.622 0.888 5.593 -0.3743 -0.2650 0.6749 5050TIP3 H132194 3.549 0.912 5.537 0.5681 1.7749 0.2254 5050TIP3 H232195 3.597 0.918 5.680 1.1737 3.6100 -0.0360 5051TIP3 OH232196 4.635 0.856 6.376 -0.3061 -0.2012 -0.1175 5051TIP3 H132197 4.587 0.821 6.301 -1.6849 -0.6037 0.9042 5051TIP3 H232198 4.658 0.945 6.351 -0.9822 -0.2398 -0.9136 5052TIP3 OH232199 4.503 4.765 5.976 0.2463 0.1123 -0.8686 5052TIP3 H132200 4.566 4.749 6.047 -0.7320 -1.4127 -0.2800 5052TIP3 H232201 4.557 4.772 5.898 1.3122 1.2416 -0.0756 5053TIP3 OH232202 4.435 5.820 1.510 0.2530 0.4979 0.7880 5053TIP3 H132203 4.498 5.747 1.506 -1.8035 -1.3681 0.0888 5053TIP3 H232204 4.467 5.876 1.580 2.4938 -0.5315 0.6726 5054TIP3 OH232205 3.684 0.366 7.454 0.0197 0.2749 0.4537 5054TIP3 H132206 3.597 0.376 7.494 -0.8159 0.7073 -1.3704 5054TIP3 H232207 3.705 0.453 7.419 0.1243 -0.3558 -1.1367 5055TIP3 OH232208 0.650 2.618 7.064 -0.6533 0.4517 0.5835 5055TIP3 H132209 0.641 2.673 6.986 -1.6894 0.6425 0.8199 5055TIP3 H232210 0.646 2.528 7.031 -1.8998 0.5290 0.4780 5056TIP3 OH232211 2.256 4.897 6.137 0.2734 -0.6901 0.1284 5056TIP3 H132212 2.334 4.865 6.183 -0.4268 -2.7769 -0.0342 5056TIP3 H232213 2.197 4.924 6.208 -0.2664 -2.6129 0.4701 5057TIP3 OH232214 5.797 4.523 1.009 -0.4667 0.0570 -0.1548 5057TIP3 H132215 5.795 4.618 1.019 -0.1978 0.1347 -0.8183 5057TIP3 H232216 5.812 4.508 0.916 -1.3204 -0.6379 -0.2031 5058TIP3 OH232217 2.589 6.372 6.691 -0.0847 -0.1205 0.1452 5058TIP3 H132218 2.514 6.430 6.696 -0.3244 -0.0675 -2.4084 5058TIP3 H232219 2.665 6.429 6.707 -0.4439 0.3975 0.0281 5059TIP3 OH232220 3.045 1.987 6.825 -0.5696 -0.0041 0.0933 5059TIP3 H132221 3.136 1.982 6.795 -0.0797 0.5382 1.4368 5059TIP3 H232222 3.010 2.065 6.783 -1.4433 -1.8484 -2.9701 5060TIP3 OH232223 2.366 5.207 0.268 0.0371 -0.1140 0.4812 5060TIP3 H132224 2.296 5.202 0.202 1.5867 -0.1932 -1.2315 5060TIP3 H232225 2.407 5.120 0.266 0.9531 0.3061 0.5657 5061TIP3 OH232226 5.408 1.813 6.639 0.5416 -0.3041 -0.0938 5061TIP3 H132227 5.380 1.829 6.549 1.5626 0.1572 -0.3369 5061TIP3 H232228 5.486 1.866 6.651 0.4857 -0.4382 1.0397 5062TIP3 OH232229 2.100 2.601 1.784 0.9281 0.2810 0.2099 5062TIP3 H132230 2.064 2.689 1.776 -1.1883 -0.6206 -1.0317 5062TIP3 H232231 2.079 2.575 1.873 0.2391 0.5067 0.1226 5063TIP3 OH232232 3.622 4.275 7.020 0.2904 0.1552 0.1654 5063TIP3 H132233 3.570 4.201 6.990 0.3720 0.7640 -1.5806 5063TIP3 H232234 3.589 4.294 7.108 -2.1879 0.2629 -0.7301 5064TIP3 OH232235 1.130 0.409 0.610 0.0075 0.2290 0.3398 5064TIP3 H132236 1.214 0.453 0.614 -0.5173 1.2500 0.5826 5064TIP3 H232237 1.129 0.368 0.523 0.6676 0.3651 0.2630 5065TIP3 OH232238 5.816 4.159 7.244 0.2473 -0.1312 -0.0781 5065TIP3 H132239 5.871 4.080 7.252 1.7360 0.7409 -1.1644 5065TIP3 H232240 5.796 4.182 7.335 0.0304 -1.5822 0.2747 5066TIP3 OH232241 5.358 1.630 0.983 0.2689 0.0590 -0.2946 5066TIP3 H132242 5.426 1.670 1.038 -0.2656 0.0772 0.3557 5066TIP3 H232243 5.402 1.555 0.943 1.1774 1.0528 -1.2379 5067TIP3 OH232244 2.053 4.103 1.813 0.0630 0.6486 0.0428 5067TIP3 H132245 2.116 4.113 1.884 1.1845 1.0031 -0.9560 5067TIP3 H232246 2.019 4.191 1.797 1.6190 1.0449 -1.4047 5068TIP3 OH232247 5.171 0.996 6.770 -0.5737 0.5077 0.7328 5068TIP3 H132248 5.124 0.941 6.833 0.3581 -1.3032 -0.0778 5068TIP3 H232249 5.221 0.935 6.716 -1.4311 1.9409 -1.9019 5069TIP3 OH232250 1.267 4.589 1.909 -0.4990 0.2175 0.6786 5069TIP3 H132251 1.175 4.612 1.913 -0.4285 0.4203 1.2072 5069TIP3 H232252 1.313 4.672 1.914 -0.2861 0.1150 0.4493 5070TIP3 OH232253 5.172 0.365 0.284 0.3878 -0.4718 0.7486 5070TIP3 H132254 5.104 0.431 0.272 0.2076 -0.8672 -0.5230 5070TIP3 H232255 5.129 0.296 0.335 -1.0115 -1.8283 -2.0075 5071TIP3 OH232256 5.769 6.476 0.262 0.0069 0.2003 -0.5066 5071TIP3 H132257 5.794 6.486 0.354 0.2840 1.1859 -0.6820 5071TIP3 H232258 5.791 0.071 0.222 -2.9243 0.9089 -0.8234 5072TIP3 OH232259 1.705 3.870 6.814 0.2636 0.1387 0.2860 5072TIP3 H132260 1.653 3.891 6.891 0.4729 0.4921 0.3345 5072TIP3 H232261 1.640 3.861 6.743 0.1556 0.9148 0.2739 5073TIP3 OH232262 5.243 4.943 1.060 -0.1896 0.3744 0.2789 5073TIP3 H132263 5.216 4.902 1.142 1.5547 1.2232 1.3234 5073TIP3 H232264 5.302 4.879 1.020 -1.7448 -0.4467 -0.8415 5074TIP3 OH232265 2.187 1.183 6.328 -0.1752 -0.3674 0.2443 5074TIP3 H132266 2.252 1.204 6.395 -0.9640 2.2757 0.2987 5074TIP3 H232267 2.185 1.260 6.272 0.2619 -2.3808 -2.7677 5075TIP3 OH232268 1.102 1.331 7.077 -0.0937 0.3270 -0.1635 5075TIP3 H132269 1.123 1.255 7.024 -0.5209 -0.0506 0.1983 5075TIP3 H232270 1.019 1.364 7.042 -1.3264 -0.9801 1.3457 5076TIP3 OH232271 3.817 6.394 0.220 0.0319 -0.2581 0.0921 5076TIP3 H132272 3.861 6.423 0.300 -1.7607 -0.7733 1.3268 5076TIP3 H232273 3.762 6.468 0.195 0.0181 -0.3793 -0.2426 5077TIP3 OH232274 2.357 5.687 7.401 -0.1865 0.8408 -0.5359 5077TIP3 H132275 2.373 5.601 7.362 1.0801 0.5354 0.5900 5077TIP3 H232276 2.379 5.676 7.494 -0.6240 2.2210 -0.2425 5078TIP3 OH232277 3.713 1.831 7.490 -0.0534 0.0912 -0.0868 5078TIP3 H132278 3.706 1.899 7.423 1.9706 -1.2556 -1.8081 5078TIP3 H232279 3.715 1.749 7.441 3.9288 -0.8682 1.2495 5079TIP3 OH232280 3.833 5.579 1.326 -0.1183 0.0019 0.0443 5079TIP3 H132281 3.792 5.658 1.359 -1.0021 -0.0496 -0.8661 5079TIP3 H232282 3.781 5.507 1.362 0.4060 -0.1499 0.5070 5080TIP3 OH232283 6.335 3.967 1.672 -0.0858 -0.2955 0.5135 5080TIP3 H132284 6.396 3.895 1.663 0.0495 -0.0201 -1.1305 5080TIP3 H232285 6.252 3.926 1.698 0.4315 -0.8211 1.3521 5081TIP3 OH232286 0.011 2.957 0.884 -0.1186 0.4121 -0.1035 5081TIP3 H132287 0.010 2.861 0.892 1.4746 0.3974 0.2814 5081TIP3 H232288 0.057 2.987 0.962 -2.9690 1.7294 1.2016 5082TIP3 OH232289 5.005 2.608 5.813 -0.4529 -0.1367 -0.2888 5082TIP3 H132290 5.057 2.688 5.818 0.1737 -0.6019 1.7033 5082TIP3 H232291 5.010 2.582 5.721 2.1170 0.3499 -0.3801 5083TIP3 OH232292 5.938 3.851 1.069 0.3127 0.3104 0.4905 5083TIP3 H132293 6.019 3.812 1.035 0.4559 -0.5453 1.7462 5083TIP3 H232294 5.911 3.792 1.139 0.0057 1.9453 1.8218 5084TIP3 OH232295 1.889 0.728 6.172 -0.4438 -0.1216 0.2862 5084TIP3 H132296 1.978 0.696 6.185 0.6829 2.3802 -0.4297 5084TIP3 H232297 1.868 0.776 6.252 -0.5747 0.4613 -0.0893 5085TIP3 OH232298 2.919 5.507 6.832 -0.3762 0.2238 0.1232 5085TIP3 H132299 2.986 5.511 6.763 0.2715 0.9571 0.7741 5085TIP3 H232300 2.862 5.434 6.806 0.8902 -0.6641 -0.2541 5086TIP3 OH232301 1.379 1.766 5.766 -0.4601 -0.2129 -0.4160 5086TIP3 H132302 1.314 1.800 5.705 1.1940 0.1059 -2.0966 5086TIP3 H232303 1.439 1.715 5.712 -0.9472 -3.0739 1.5225 5087TIP3 OH232304 0.793 4.635 1.446 -0.0499 -0.2373 0.0577 5087TIP3 H132305 0.759 4.723 1.464 1.0670 -0.0632 1.4814 5087TIP3 H232306 0.875 4.630 1.495 1.6014 -0.9382 -2.5905 5088TIP3 OH232307 6.324 4.751 6.477 -0.0771 0.1984 0.1201 5088TIP3 H132308 6.341 4.829 6.424 2.1158 0.0697 0.5600 5088TIP3 H232309 6.406 4.733 6.521 -0.9082 -1.6311 1.0417 5089TIP3 OH232310 1.574 0.513 0.947 0.5057 0.5334 0.0961 5089TIP3 H132311 1.652 0.510 1.003 -0.0739 0.3247 0.9204 5089TIP3 H232312 1.560 0.422 0.920 1.5605 0.8187 -1.5262 5090TIP3 OH232313 2.098 5.729 1.790 0.1154 -0.3385 0.4015 5090TIP3 H132314 2.048 5.805 1.821 -1.1850 -0.4135 -1.3120 5090TIP3 H232315 2.183 5.765 1.764 0.0419 0.2638 0.9769 5091TIP3 OH232316 1.362 5.212 6.221 -0.3240 0.1310 -0.7959 5091TIP3 H132317 1.395 5.266 6.292 0.0365 0.3889 -1.1505 5091TIP3 H232318 1.395 5.255 6.141 0.1164 -0.6986 -1.0771 5092TIP3 OH232319 3.759 3.191 6.251 -0.8039 -0.0595 0.1450 5092TIP3 H132320 3.694 3.136 6.207 -0.2540 0.1013 -0.9162 5092TIP3 H232321 3.815 3.223 6.180 -0.1749 0.6166 0.9204 5093TIP3 OH232322 1.340 4.238 0.123 0.6503 -0.1131 0.2889 5093TIP3 H132323 1.326 4.293 0.046 -1.5238 0.0895 0.7489 5093TIP3 H232324 1.360 4.151 0.088 -0.7814 -0.1343 -0.5622 5094TIP3 OH232325 1.185 2.732 6.156 -0.3855 1.0152 0.1840 5094TIP3 H132326 1.258 2.691 6.110 0.3868 0.7424 1.5980 5094TIP3 H232327 1.133 2.774 6.087 0.2974 -0.0306 -0.9898 5095TIP3 OH232328 4.158 2.477 5.907 -0.3265 -0.3072 -0.1045 5095TIP3 H132329 4.095 2.480 5.978 0.1242 0.1445 0.2835 5095TIP3 H232330 4.124 2.411 5.847 -0.7002 -0.6961 0.5350 5096TIP3 OH232331 3.788 2.872 0.419 -0.0979 -0.2544 0.1932 5096TIP3 H132332 3.862 2.932 0.411 -0.6883 0.4015 -0.5538 5096TIP3 H232333 3.737 2.906 0.492 -0.1469 -0.1578 0.1146 5097TIP3 OH232334 1.741 2.274 0.917 1.0185 0.0670 -0.6039 5097TIP3 H132335 1.654 2.234 0.921 1.6788 -1.3888 -0.3056 5097TIP3 H232336 1.797 2.206 0.879 2.0072 1.0261 -0.8994 5098TIP3 OH232337 2.907 0.525 1.777 -0.2906 -0.0919 0.2297 5098TIP3 H132338 2.822 0.481 1.768 -1.0357 0.9170 1.8393 5098TIP3 H232339 2.885 0.613 1.807 1.3173 0.3548 0.1716 5099TIP3 OH232340 1.875 0.220 1.221 -0.5484 0.3384 -0.0665 5099TIP3 H132341 1.862 0.169 1.141 1.9528 -1.8454 0.7623 5099TIP3 H232342 1.868 0.155 1.292 -0.0929 1.6984 1.2786 5100TIP3 OH232343 5.819 1.537 5.761 0.0392 -0.1091 0.8905 5100TIP3 H132344 5.859 1.527 5.675 -0.8903 -1.4208 0.5813 5100TIP3 H232345 5.815 1.632 5.775 1.2097 0.0991 -0.0065 5101TIP3 OH232346 5.181 1.606 5.927 0.2362 -0.0544 0.3765 5101TIP3 H132347 5.144 1.524 5.895 0.8376 0.3873 -1.6412 5101TIP3 H232348 5.128 1.674 5.884 -1.1137 0.7103 3.0243 5102TIP3 OH232349 3.564 3.621 0.844 0.8998 0.0418 0.1317 5102TIP3 H132350 3.532 3.702 0.883 0.8142 0.6153 -1.0643 5102TIP3 H232351 3.487 3.563 0.842 0.3002 0.8186 -1.1992 5103TIP3 OH232352 0.269 1.952 7.220 -0.5108 0.8930 0.1619 5103TIP3 H132353 0.362 1.937 7.201 -0.7611 -1.8870 0.6891 5103TIP3 H232354 0.268 1.999 7.303 0.3989 1.0062 0.1164 5104TIP3 OH232355 0.657 3.522 0.305 -0.2861 -0.7283 0.4012 5104TIP3 H132356 0.639 3.615 0.290 1.2959 -0.4576 -0.0625 5104TIP3 H232357 0.674 3.487 0.217 2.3515 -0.6747 0.7889 5105TIP3 OH232358 5.440 0.513 7.166 0.3545 0.3883 0.0468 5105TIP3 H132359 5.535 0.510 7.150 0.4807 2.6025 0.0559 5105TIP3 H232360 5.403 0.534 7.080 -0.1365 -0.4819 0.0447 5106TIP3 OH232361 2.609 2.359 0.875 -0.4097 -0.0088 0.9855 5106TIP3 H132362 2.567 2.344 0.790 -0.9107 -0.6017 1.3271 5106TIP3 H232363 2.674 2.426 0.858 1.3139 -1.9024 -0.4657 5107TIP3 OH232364 1.829 3.020 0.040 0.0944 -0.0524 -0.1512 5107TIP3 H132365 1.832 3.080 7.491 -0.4989 0.1916 0.0140 5107TIP3 H232366 1.869 3.068 0.112 -1.8692 0.8156 0.4239 5108TIP3 OH232367 4.361 1.708 0.422 -0.1994 0.3097 -0.3636 5108TIP3 H132368 4.426 1.734 0.488 0.3593 -0.7353 -0.4829 5108TIP3 H232369 4.283 1.760 0.443 -0.3404 -0.6471 1.6662 5109TIP3 OH232370 4.858 1.893 7.026 -0.0308 0.1762 -0.2999 5109TIP3 H132371 4.931 1.834 7.048 0.9892 1.0088 -1.3317 5109TIP3 H232372 4.794 1.879 7.096 1.1451 -0.5353 0.6714 5110TIP3 OH232373 2.973 0.440 6.558 -0.0970 -0.0642 -0.0618 5110TIP3 H132374 3.021 0.512 6.598 0.2240 -0.4594 0.2762 5110TIP3 H232375 2.953 0.470 6.469 -0.2448 0.5624 0.1820 5111TIP3 OH232376 3.023 1.031 0.437 -0.5255 -0.4506 0.1199 5111TIP3 H132377 2.938 1.034 0.482 -0.3071 1.1277 0.4924 5111TIP3 H232378 3.027 1.113 0.388 1.5671 0.3885 1.5858 5112TIP3 OH232379 2.476 0.474 6.496 -0.6849 0.4000 -0.0200 5112TIP3 H132380 2.529 0.473 6.417 -0.0090 1.1816 0.4045 5112TIP3 H232381 2.395 0.430 6.472 -0.5869 0.8527 -1.2246 5113TIP3 OH232382 0.283 5.578 5.599 0.1715 -0.3736 0.2624 5113TIP3 H132383 0.336 5.646 5.641 -1.3232 0.7361 0.4473 5113TIP3 H232384 0.301 5.590 5.505 -0.7265 0.8896 0.2260 5114TIP3 OH232385 0.893 3.729 5.590 0.2461 0.3389 0.1056 5114TIP3 H132386 0.824 3.793 5.611 1.4464 1.7043 0.0194 5114TIP3 H232387 0.896 3.729 5.494 -1.0506 -1.3177 0.0294 5115TIP3 OH232388 5.610 4.521 5.506 -0.3779 0.5935 -0.1479 5115TIP3 H132389 5.547 4.478 5.563 -1.3131 1.7564 -0.2542 5115TIP3 H232390 5.556 4.572 5.445 0.6229 0.2041 -1.3968 5116TIP3 OH232391 4.000 0.132 6.744 -0.6820 0.5565 0.5144 5116TIP3 H132392 4.042 0.191 6.807 -0.2410 0.2173 0.5480 5116TIP3 H232393 4.027 0.045 6.773 -0.2767 0.4042 -0.2805 5117TIP3 OH232394 3.932 2.591 7.015 -0.7303 -0.0067 -0.0040 5117TIP3 H132395 3.944 2.662 7.078 -0.6096 -0.2865 0.2959 5117TIP3 H232396 3.882 2.525 7.064 0.8077 -0.9544 0.3755 5118TIP3 OH232397 4.411 5.050 7.083 0.7468 0.2547 -0.8863 5118TIP3 H132398 4.369 4.973 7.045 0.8484 -0.8518 1.1117 5118TIP3 H232399 4.493 5.058 7.035 0.9368 -1.1659 -0.8577 5119TIP3 OH232400 1.117 0.789 6.204 0.0568 -0.2827 0.1895 5119TIP3 H132401 1.206 0.822 6.192 0.1249 -0.1581 0.9728 5119TIP3 H232402 1.125 0.695 6.189 0.3991 -0.3266 0.6011 5120TIP3 OH232403 2.716 4.779 0.913 -0.0483 -0.2841 0.6737 5120TIP3 H132404 2.723 4.684 0.923 1.0343 -0.1580 1.3245 5120TIP3 H232405 2.805 4.811 0.929 -0.4266 0.8532 0.5820 5121TIP3 OH232406 3.341 5.209 0.559 -0.1167 -0.1120 0.2974 5121TIP3 H132407 3.313 5.223 0.469 -1.5551 -0.7120 0.6229 5121TIP3 H232408 3.415 5.269 0.571 -2.0184 2.5105 -0.2492 5122TIP3 OH232409 1.121 5.614 7.028 0.1253 0.0888 -0.1952 5122TIP3 H132410 1.214 5.594 7.043 0.1747 -0.0351 -0.6465 5122TIP3 H232411 1.075 5.538 7.063 0.0117 1.2704 2.4535 5123TIP3 OH232412 3.051 4.451 1.058 0.0669 -0.4561 -0.2559 5123TIP3 H132413 3.079 4.499 1.136 -2.1972 1.5099 -0.5329 5123TIP3 H232414 3.007 4.373 1.092 -0.0340 -0.1147 0.4218 5124TIP3 OH232415 0.833 3.579 0.889 0.3127 -0.0251 -0.2636 5124TIP3 H132416 0.859 3.652 0.833 1.0335 -0.4980 -0.5522 5124TIP3 H232417 0.818 3.619 0.975 -0.1674 0.5976 -0.6267 5125TIP3 OH232418 0.431 2.638 6.514 -0.0916 0.0173 -0.2469 5125TIP3 H132419 0.408 2.727 6.489 -0.0710 0.3724 0.9277 5125TIP3 H232420 0.453 2.595 6.432 -1.1534 0.7803 -0.9507 5126TIP3 OH232421 5.292 5.709 5.580 0.0295 0.0966 -0.2216 5126TIP3 H132422 5.228 5.722 5.650 -1.3018 -3.3146 -0.5923 5126TIP3 H232423 5.369 5.674 5.625 0.1606 0.4153 -0.1968 5127TIP3 OH232424 2.019 0.453 6.358 -0.7448 0.1781 -0.0490 5127TIP3 H132425 2.075 0.528 6.338 -1.4732 0.1494 -2.5795 5127TIP3 H232426 1.935 0.492 6.383 -0.9446 0.2364 -0.7814 5128TIP3 OH232427 5.067 0.438 1.056 -0.1827 0.0388 0.1949 5128TIP3 H132428 4.990 0.420 1.110 0.2531 1.5007 1.3703 5128TIP3 H232429 5.132 0.376 1.087 -0.3004 0.0792 0.5296 5129TIP3 OH232430 4.250 2.730 6.865 -0.0483 0.4421 0.1836 5129TIP3 H132431 4.209 2.644 6.858 -1.5368 1.0811 0.5544 5129TIP3 H232432 4.199 2.775 6.933 0.8510 1.5334 0.1600 5130TIP3 OH232433 0.151 3.115 2.178 0.0444 -0.2520 0.5058 5130TIP3 H132434 0.167 3.024 2.205 0.0009 -0.7772 -1.1477 5130TIP3 H232435 0.056 3.120 2.166 0.2458 -0.6881 -1.6365 5131TIP3 OH232436 2.781 1.366 1.205 -0.2332 -0.4898 0.1738 5131TIP3 H132437 2.705 1.419 1.181 -0.8397 -1.1766 0.5414 5131TIP3 H232438 2.846 1.385 1.137 -0.9976 -0.4569 -0.5570 5132TIP3 OH232439 2.126 0.439 5.897 0.7165 -0.0445 -0.1327 5132TIP3 H132440 2.162 0.420 5.983 0.2940 1.5915 0.4538 5132TIP3 H232441 2.164 0.524 5.874 -0.2302 0.1798 -0.9419 5133TIP3 OH232442 2.666 3.818 5.605 -0.2492 -0.4752 -0.2641 5133TIP3 H132443 2.728 3.745 5.603 -0.3048 -0.6265 1.7115 5133TIP3 H232444 2.588 3.784 5.560 0.7008 -0.6439 -1.8210 5134TIP3 OH232445 1.839 2.977 6.199 -0.6502 0.0866 0.2658 5134TIP3 H132446 1.930 2.945 6.202 -0.1305 1.3676 -0.8511 5134TIP3 H232447 1.786 2.898 6.207 0.5676 -0.8934 -0.8410 5135TIP3 OH232448 3.218 1.661 0.595 -0.1517 -0.3465 0.4048 5135TIP3 H132449 3.307 1.625 0.587 -0.4783 -1.4756 1.6016 5135TIP3 H232450 3.194 1.646 0.686 -1.4533 0.2473 0.1771 5136TIP3 OH232451 5.106 2.141 0.608 -0.4415 0.0685 -0.0365 5136TIP3 H132452 5.200 2.159 0.599 -0.5152 0.7854 0.5079 5136TIP3 H232453 5.074 2.134 0.518 0.6034 -2.9703 -0.3089 5137TIP3 OH232454 2.769 1.911 0.106 0.6546 -0.2099 0.4435 5137TIP3 H132455 2.729 1.980 0.160 0.1287 0.8471 -1.2051 5137TIP3 H232456 2.858 1.903 0.140 -0.1557 -0.8392 2.5785 5138TIP3 OH232457 5.802 1.953 6.991 0.0042 0.0295 -0.2127 5138TIP3 H132458 5.765 1.880 6.942 1.2560 0.0958 -1.3258 5138TIP3 H232459 5.729 2.012 7.007 -1.0238 -1.4344 0.6851 5139TIP3 OH232460 4.417 5.322 7.131 -0.0784 -0.0725 -0.2497 5139TIP3 H132461 4.395 5.230 7.140 0.6992 -0.2661 -0.2543 5139TIP3 H232462 4.355 5.356 7.066 -0.2690 -0.6218 -0.3596 5140TIP3 OH232463 2.742 3.377 0.751 -0.3342 -0.0475 -0.0072 5140TIP3 H132464 2.796 3.411 0.679 1.6798 -0.4703 1.2334 5140TIP3 H232465 2.715 3.454 0.800 -1.3817 0.2106 -0.9514 5141TIP3 OH232466 5.152 5.033 6.828 -0.2399 -0.0476 0.2346 5141TIP3 H132467 5.205 5.010 6.751 -0.9532 -2.1922 0.3085 5141TIP3 H232468 5.217 5.056 6.895 0.5817 -1.4704 -0.0252 5142TIP3 OH232469 1.298 1.028 1.363 0.3638 -0.0807 -0.9158 5142TIP3 H132470 1.258 1.047 1.448 0.7109 0.3408 -0.8474 5142TIP3 H232471 1.305 0.932 1.362 0.7699 -0.0631 -0.2791 5143TIP3 OH232472 0.969 5.431 0.977 0.5348 -0.1850 -0.2606 5143TIP3 H132473 0.956 5.400 0.888 1.9948 -1.7701 0.0259 5143TIP3 H232474 1.015 5.360 1.021 -1.1434 0.0635 2.1025 5144TIP3 OH232475 1.733 6.088 0.132 0.1731 0.5455 -0.0324 5144TIP3 H132476 1.745 6.008 0.183 -0.7187 1.1085 1.1013 5144TIP3 H232477 1.653 6.072 0.081 1.9594 -0.6969 -2.6866 5145TIP3 OH232478 4.319 4.392 0.352 0.1340 -0.1424 -0.2376 5145TIP3 H132479 4.307 4.353 0.266 0.9794 0.7148 -0.7669 5145TIP3 H232480 4.403 4.356 0.383 -0.5528 -1.0805 0.5986 5146TIP3 OH232481 2.426 2.110 5.953 -0.1923 -0.1199 0.0191 5146TIP3 H132482 2.422 2.024 5.912 -0.7608 0.8783 -2.1630 5146TIP3 H232483 2.346 2.154 5.925 0.7942 1.6457 -0.1840 5147TIP3 OH232484 3.513 3.907 7.049 0.5177 0.2212 -0.3426 5147TIP3 H132485 3.419 3.925 7.052 0.3155 -0.7329 2.9619 5147TIP3 H232486 3.518 3.813 7.029 0.6107 -0.1884 1.4527 5148TIP3 OH232487 4.222 5.344 0.802 -0.1624 0.6792 0.0091 5148TIP3 H132488 4.176 5.428 0.801 0.1156 0.8395 -0.9896 5148TIP3 H232489 4.166 5.286 0.750 -0.6296 0.0771 1.1575 5149TIP3 OH232490 2.025 4.499 7.368 -0.5915 0.0859 -0.3590 5149TIP3 H132491 2.086 4.444 7.418 -1.5151 0.1798 0.9135 5149TIP3 H232492 2.077 4.575 7.343 0.8947 -1.5420 -2.6745 5150TIP3 OH232493 2.414 5.495 7.090 -0.2128 0.2350 -0.4805 5150TIP3 H132494 2.351 5.525 7.024 -0.3768 -1.3798 -1.0870 5150TIP3 H232495 2.497 5.534 7.061 -0.0486 -1.3318 -2.3327 5151TIP3 OH232496 0.238 4.146 0.461 0.0627 0.2908 0.0743 5151TIP3 H132497 0.193 4.178 0.383 1.9613 0.2542 -1.0722 5151TIP3 H232498 0.183 4.176 0.534 -0.0723 3.1223 -1.0929 5152TIP3 OH232499 0.859 0.996 5.472 -0.3038 -0.7867 -0.0178 5152TIP3 H132500 0.857 1.053 5.548 -2.0433 -0.4991 -0.2307 5152TIP3 H232501 0.774 1.011 5.428 0.5900 -1.0167 -1.9442 5153TIP3 OH232502 1.398 2.520 0.890 -0.0811 0.5365 0.4352 5153TIP3 H132503 1.357 2.434 0.889 3.9962 -1.6796 1.7272 5153TIP3 H232504 1.380 2.555 0.977 -4.1860 2.5610 -0.9892 5154TIP3 OH232505 1.132 2.974 0.983 0.5170 -0.3566 1.2881 5154TIP3 H132506 1.059 2.914 0.997 0.4201 -0.7098 -0.4915 5154TIP3 H232507 1.195 2.925 0.931 1.3172 0.4687 1.4363 5155TIP3 OH232508 3.623 4.612 0.426 0.0083 -0.7397 -0.0878 5155TIP3 H132509 3.647 4.579 0.339 0.2160 -2.5606 0.6183 5155TIP3 H232510 3.648 4.542 0.486 -1.2728 -0.0428 1.3215 5156TIP3 OH232511 2.289 1.208 7.147 0.4663 -0.0443 0.2892 5156TIP3 H132512 2.264 1.187 7.237 0.5898 -0.5979 0.1971 5156TIP3 H232513 2.262 1.299 7.136 -1.7884 -0.6748 0.0929 5157TIP3 OH232514 3.132 3.825 0.531 0.0915 -0.2014 0.3023 5157TIP3 H132515 3.104 3.869 0.611 0.2570 0.4347 0.0187 5157TIP3 H232516 3.076 3.748 0.525 -1.6051 1.0345 -0.2518 5158TIP3 OH232517 0.864 6.359 6.961 -0.4040 0.0435 0.2904 5158TIP3 H132518 0.797 6.428 6.955 0.6654 1.0260 -0.9944 5158TIP3 H232519 0.877 6.348 7.055 -0.5855 1.6442 0.5458 5159TIP3 OH232520 0.965 2.532 0.412 0.2411 0.0422 0.4631 5159TIP3 H132521 1.007 2.449 0.388 1.7385 1.2437 -1.2681 5159TIP3 H232522 0.957 2.580 0.330 -1.2905 1.3457 1.3152 5160TIP3 OH232523 6.005 4.652 0.191 -0.5233 -0.0959 -0.3329 5160TIP3 H132524 5.958 4.735 0.184 -1.4391 -0.5049 0.7207 5160TIP3 H232525 6.085 4.665 0.139 -0.7424 1.3650 -0.3371 5161TIP3 OH232526 0.852 5.071 1.749 -0.5916 0.2676 0.1281 5161TIP3 H132527 0.915 4.999 1.754 0.1429 0.7945 -1.0930 5161TIP3 H232528 0.767 5.030 1.767 -0.0587 -0.6866 0.5380 5162TIP3 OH232529 4.959 5.011 6.591 0.0944 0.3544 -0.3213 5162TIP3 H132530 4.920 4.972 6.670 1.2464 1.5780 0.9276 5162TIP3 H232531 5.046 4.971 6.586 0.4740 1.1501 -0.2582 5163TIP3 OH232532 4.555 5.061 6.702 0.0078 0.6898 -0.0260 5163TIP3 H132533 4.470 5.019 6.696 0.9831 -1.5833 0.9496 5163TIP3 H232534 4.572 5.069 6.796 1.7356 -0.8980 -0.1482 5164TIP3 OH232535 5.005 6.435 6.569 -0.3475 -0.6594 -0.0094 5164TIP3 H132536 5.091 6.437 6.526 -0.4248 2.0694 -0.1956 5164TIP3 H232537 4.944 6.411 6.499 -0.0633 0.3915 -0.6422 5165TIP3 OH232538 5.199 0.056 0.940 0.8312 0.5208 -0.0562 5165TIP3 H132539 5.220 0.122 0.874 -0.7446 1.2507 0.1399 5165TIP3 H232540 5.120 0.013 0.907 1.4834 -0.8751 0.1223 5166TIP3 OH232541 2.627 5.398 6.211 0.1431 0.1166 -0.0043 5166TIP3 H132542 2.551 5.345 6.186 -0.4584 0.4538 1.0388 5166TIP3 H232543 2.639 5.379 6.304 0.0123 1.6671 0.3476 5167TIP3 OH232544 0.967 4.356 1.332 -0.3914 0.5946 0.1352 5167TIP3 H132545 0.983 4.450 1.342 0.8290 0.6074 -1.4550 5167TIP3 H232546 0.883 4.351 1.286 -0.9109 0.8542 1.0301 5168TIP3 OH232547 3.335 4.561 0.852 -0.1870 0.3526 0.6296 5168TIP3 H132548 3.250 4.536 0.817 -0.5859 -0.7916 2.3145 5168TIP3 H232549 3.386 4.585 0.775 -0.9555 -2.2272 -0.7931 5169TIP3 OH232550 1.664 6.454 6.480 -0.3544 -0.0429 0.2289 5169TIP3 H132551 1.576 6.473 6.448 -0.3470 -1.8858 -1.0002 5169TIP3 H232552 1.672 0.018 6.560 -1.7599 1.8055 -0.7726 5170TIP3 OH232553 3.722 5.821 0.353 -0.4413 -0.6453 -0.1290 5170TIP3 H132554 3.715 5.899 0.409 1.4571 -0.9886 0.6598 5170TIP3 H232555 3.703 5.854 0.265 -0.8371 0.4536 0.3385 5171TIP3 OH232556 4.865 5.813 6.337 -0.4717 -0.0326 0.0738 5171TIP3 H132557 4.852 5.888 6.280 -0.6046 -0.7126 -0.8147 5171TIP3 H232558 4.926 5.844 6.404 1.2978 0.2399 -1.5704 5172TIP3 OH232559 5.134 1.346 0.456 0.5722 0.2580 0.7207 5172TIP3 H132560 5.079 1.418 0.426 -1.2465 -1.0905 0.6418 5172TIP3 H232561 5.209 1.347 0.397 -1.6158 -0.6833 -2.3219 5173TIP3 OH232562 3.090 4.268 6.428 -0.1084 0.3895 -0.1746 5173TIP3 H132563 3.114 4.360 6.421 -0.7978 0.5367 -0.8529 5173TIP3 H232564 3.171 4.220 6.411 0.4292 0.8665 0.9900 5174TIP3 OH232565 0.026 4.860 5.943 0.4125 0.4212 -0.6774 5174TIP3 H132566 0.030 4.942 5.993 -0.3819 0.1901 -0.2092 5174TIP3 H232567 6.481 4.887 5.858 -0.7059 0.4841 -0.2401 5175TIP3 OH232568 0.403 3.250 6.007 0.1896 0.2196 0.1068 5175TIP3 H132569 0.327 3.254 5.950 0.3047 -1.2012 -0.1739 5175TIP3 H232570 0.477 3.275 5.951 0.2257 -0.6057 -0.2151 5176TIP3 OH232571 3.263 4.879 6.123 -0.8673 -0.2027 0.0535 5176TIP3 H132572 3.228 4.807 6.070 0.3102 -0.5292 -0.3094 5176TIP3 H232573 3.356 4.858 6.134 -0.4912 1.2711 -0.0902 5177TIP3 OH232574 0.493 2.662 0.315 0.3179 0.4286 -0.1184 5177TIP3 H132575 0.581 2.635 0.290 0.7638 1.7576 -0.0575 5177TIP3 H232576 0.491 2.756 0.299 -0.3631 0.8167 1.9549 5178TIP3 OH232577 5.114 5.533 1.726 -0.2503 -0.4438 0.0109 5178TIP3 H132578 5.149 5.557 1.811 0.8029 -0.3051 -0.4458 5178TIP3 H232579 5.082 5.444 1.738 -0.0887 -0.4323 0.5485 5179TIP3 OH232580 6.054 4.437 6.870 -0.1593 0.1138 -0.0955 5179TIP3 H132581 6.075 4.433 6.777 -0.3293 -0.6962 -0.1050 5179TIP3 H232582 6.063 4.530 6.892 1.5700 0.0942 -0.5213 5180TIP3 OH232583 2.177 0.259 6.824 -0.4184 0.2720 -0.3174 5180TIP3 H132584 2.124 0.337 6.841 -0.1471 0.2705 0.5788 5180TIP3 H232585 2.198 0.265 6.731 -0.4416 1.2470 -0.2777 5181TIP3 OH232586 0.165 5.213 1.379 -0.3621 0.4305 -0.1088 5181TIP3 H132587 0.153 5.151 1.307 -0.1624 1.3208 -0.9271 5181TIP3 H232588 0.088 5.200 1.435 -1.3327 0.8230 -1.3246 5182TIP3 OH232589 1.832 1.390 0.734 0.1874 -0.2283 -0.2014 5182TIP3 H132590 1.809 1.357 0.648 0.4651 0.0335 -0.3756 5182TIP3 H232591 1.749 1.418 0.772 0.2329 0.8896 -0.8982 5183TIP3 OH232592 1.980 3.693 0.192 -0.8364 -0.5919 0.2607 5183TIP3 H132593 1.887 3.714 0.180 -0.1148 2.9867 -0.2141 5183TIP3 H232594 2.006 3.742 0.269 0.6137 -1.9125 0.6658 5184TIP3 OH232595 3.498 4.745 0.090 0.3141 0.0797 0.0443 5184TIP3 H132596 3.587 4.779 0.105 0.4368 -0.6615 1.1599 5184TIP3 H232597 3.466 4.725 0.178 -0.4909 -0.8247 -0.4457 5185TIP3 OH232598 6.373 0.093 1.150 -0.1130 -0.0707 -0.2513 5185TIP3 H132599 6.355 0.004 1.119 2.7040 -1.0933 0.6966 5185TIP3 H232600 6.424 0.080 1.230 1.0908 2.3903 -0.5419 5186TIP3 OH232601 6.274 5.526 0.224 0.1147 -0.4616 -0.2407 5186TIP3 H132602 6.305 5.567 0.305 -0.1333 -1.1371 0.2035 5186TIP3 H232603 6.186 5.495 0.245 0.3024 -1.2392 -0.5501 5187TIP3 OH232604 4.320 4.183 6.790 -0.4381 0.3624 0.1450 5187TIP3 H132605 4.393 4.161 6.847 -0.3741 0.8396 0.2511 5187TIP3 H232606 4.317 4.278 6.791 -3.7816 0.4856 3.6896 5188TIP3 OH232607 3.422 4.929 1.175 0.5076 -0.3857 0.1039 5188TIP3 H132608 3.407 4.838 1.150 -0.1005 -0.0220 -0.8930 5188TIP3 H232609 3.360 4.980 1.123 -0.0947 0.5110 1.6120 5189TIP3 OH232610 2.541 1.252 1.009 -0.3421 0.2334 -0.5203 5189TIP3 H132611 2.521 1.183 0.945 -2.3468 -0.6988 1.0032 5189TIP3 H232612 2.628 1.228 1.043 0.1122 -0.0663 -1.8135 5190TIP3 OH232613 2.424 6.402 6.417 -0.3416 -0.1151 0.5412 5190TIP3 H132614 2.363 6.409 6.344 1.7060 1.3381 -1.1338 5190TIP3 H232615 2.480 6.479 6.410 1.0880 -0.8774 2.5656 5191TIP3 OH232616 1.006 2.588 0.915 -0.7556 -0.5768 0.6049 5191TIP3 H132617 1.074 2.535 0.956 0.3579 0.2470 -0.1211 5191TIP3 H232618 1.032 2.593 0.823 -1.0422 0.8896 0.5843 5192TIP3 OH232619 2.333 5.828 0.292 0.1635 -0.0390 0.2833 5192TIP3 H132620 2.243 5.810 0.262 0.3499 0.0502 -0.3462 5192TIP3 H232621 2.337 5.924 0.296 -0.0286 -0.0596 1.1373 5193TIP3 OH232622 3.908 2.895 6.203 0.2532 0.5792 -0.2924 5193TIP3 H132623 3.853 2.853 6.136 0.5229 -0.3294 0.0423 5193TIP3 H232624 3.850 2.904 6.279 0.1609 0.9456 -0.4011 5194TIP3 OH232625 2.033 5.475 7.207 0.1255 0.2107 -0.1044 5194TIP3 H132626 2.083 5.401 7.240 0.0995 -0.0850 -0.7122 5194TIP3 H232627 2.003 5.447 7.120 -1.6261 0.1441 0.4829 5195TIP3 OH232628 5.186 1.837 6.170 -0.4031 -0.3564 -0.6420 5195TIP3 H132629 5.132 1.762 6.147 -2.2861 0.7159 0.0831 5195TIP3 H232630 5.224 1.866 6.087 1.2267 -2.6560 -0.8181 5196TIP3 OH232631 2.724 0.911 0.209 -0.0876 0.0237 -0.7938 5196TIP3 H132632 2.779 0.901 0.287 -0.2587 2.2315 -0.3299 5196TIP3 H232633 2.645 0.861 0.230 0.5266 -0.7611 -0.2558 5197TIP3 OH232634 4.708 5.826 2.244 -0.3197 -0.3436 0.1796 5197TIP3 H132635 4.684 5.741 2.208 -0.0840 -1.0017 1.4939 5197TIP3 H232636 4.626 5.876 2.245 -0.3925 -0.4188 -0.9066 5198TIP3 OH232637 5.957 1.331 1.241 0.4858 0.1600 0.2900 5198TIP3 H132638 5.891 1.368 1.299 1.6456 0.5818 1.3916 5198TIP3 H232639 5.937 1.238 1.238 -1.2155 0.5073 -0.8541 5199TIP3 OH232640 3.553 1.997 7.060 -0.3037 -0.6661 0.0169 5199TIP3 H132641 3.512 2.078 7.031 -0.9879 -0.6710 0.9160 5199TIP3 H232642 3.485 1.951 7.108 0.4848 -1.1038 0.7568 5200TIP3 OH232643 1.137 0.696 7.417 0.2356 -0.0070 -0.4354 5200TIP3 H132644 1.181 0.635 7.475 1.3287 1.0038 -0.1602 5200TIP3 H232645 1.069 0.737 7.471 1.1752 0.8500 0.1352 5201TIP3 OH232646 2.952 2.830 5.057 0.2902 -0.2337 0.3018 5201TIP3 H132647 2.985 2.769 5.123 -3.4236 1.6871 4.4951 5201TIP3 H232648 2.997 2.912 5.074 -1.0678 0.4182 0.9422 5202TIP3 OH232649 3.356 0.891 1.054 0.0793 -0.0166 -0.3706 5202TIP3 H132650 3.394 0.878 1.141 -0.0181 2.1518 0.0658 5202TIP3 H232651 3.286 0.826 1.048 2.3576 -2.6391 -0.3366 5203TIP3 OH232652 1.053 4.295 6.415 0.1151 0.3312 0.0350 5203TIP3 H132653 1.025 4.338 6.334 -0.7822 1.0885 0.7252 5203TIP3 H232654 1.106 4.221 6.386 0.7159 1.2174 -1.2193 5204TIP3 OH232655 0.688 3.301 6.253 0.0358 -0.0310 -0.3645 5204TIP3 H132656 0.692 3.255 6.169 -0.6598 -0.3485 -0.2292 5204TIP3 H232657 0.602 3.278 6.289 0.9440 -1.1810 1.1715 5205TIP3 OH232658 5.480 5.004 1.560 0.1600 -0.0894 -0.1474 5205TIP3 H132659 5.396 4.999 1.606 0.2728 1.6666 0.2969 5205TIP3 H232660 5.523 4.921 1.580 0.1260 0.5244 2.8112 5206TIP3 OH232661 0.719 1.422 6.068 0.0635 -0.3150 0.3354 5206TIP3 H132662 0.645 1.388 6.119 -1.5586 1.6549 -0.5644 5206TIP3 H232663 0.750 1.347 6.017 -1.8098 -1.0533 0.2029 5207TIP3 OH232664 0.307 5.189 6.383 0.3369 0.1346 0.0653 5207TIP3 H132665 0.213 5.199 6.367 0.1740 -1.9072 -0.5442 5207TIP3 H232666 0.348 5.200 6.298 0.7230 1.4656 0.4038 5208TIP3 OH232667 2.481 0.832 0.742 -0.5588 0.0047 -0.9469 5208TIP3 H132668 2.534 0.754 0.759 -0.7917 -0.1875 -1.0958 5208TIP3 H232669 2.391 0.802 0.754 -0.5877 0.7837 1.2467 5209TIP3 OH232670 6.340 3.312 1.016 0.1378 0.0051 -0.1513 5209TIP3 H132671 6.354 3.221 1.039 -1.3982 -0.5086 -1.0851 5209TIP3 H232672 6.250 3.330 1.043 0.6283 1.4674 0.6448 5210TIP3 OH232673 0.033 0.462 6.026 0.3409 -0.2791 0.3834 5210TIP3 H132674 6.479 0.508 5.953 0.8991 -0.4175 -0.0401 5210TIP3 H232675 0.112 0.513 6.043 -0.1253 0.1345 1.3461 5211TIP3 OH232676 2.525 5.946 6.390 -0.5173 -0.1860 0.1523 5211TIP3 H132677 2.590 5.965 6.458 0.2324 -1.8240 -0.0745 5211TIP3 H232678 2.576 5.925 6.312 -1.2363 -2.1644 0.1428 5212TIP3 OH232679 5.047 0.250 7.481 0.7337 -0.0621 -0.0498 5212TIP3 H132680 4.966 0.299 7.494 1.3799 0.7430 1.0465 5212TIP3 H232681 5.070 0.266 7.389 -0.3783 -0.3713 -0.3961 5213TIP3 OH232682 2.740 1.191 6.541 -0.8298 -0.2381 0.0479 5213TIP3 H132683 2.662 1.140 6.517 -0.7157 -0.1841 -0.4488 5213TIP3 H232684 2.804 1.125 6.568 -0.5542 -0.4075 -0.9510 5214TIP3 OH232685 5.301 5.954 1.293 -0.5063 0.3675 -0.1756 5214TIP3 H132686 5.292 5.914 1.379 0.0733 0.2939 -0.1486 5214TIP3 H232687 5.234 5.910 1.239 0.7201 -1.3357 -0.3991 5215TIP3 OH232688 0.909 5.361 6.330 -0.3478 -0.0728 0.6070 5215TIP3 H132689 0.816 5.361 6.354 -0.3192 1.3866 0.8094 5215TIP3 H232690 0.937 5.451 6.343 0.4709 0.1306 -1.8958 5216TIP3 OH232691 1.789 3.823 0.949 0.1106 0.0050 0.1868 5216TIP3 H132692 1.697 3.798 0.954 -0.2744 1.2767 -0.3152 5216TIP3 H232693 1.791 3.900 0.892 1.2970 0.8952 1.3653 5217TIP3 OH232694 0.381 6.261 2.063 0.2665 -0.1243 -0.2180 5217TIP3 H132695 0.293 6.277 2.094 0.0107 -0.6507 -0.6540 5217TIP3 H232696 0.405 6.176 2.100 0.8049 0.2702 0.3553 5218TIP3 OH232697 2.890 4.112 0.455 0.2419 0.3204 0.4469 5218TIP3 H132698 2.864 4.050 0.387 -1.0598 0.6779 0.5851 5218TIP3 H232699 2.977 4.141 0.429 0.3526 -0.6081 -0.2940 5219TIP3 OH232700 2.662 0.933 7.453 -0.0908 -0.1460 0.0246 5219TIP3 H132701 2.603 0.959 7.524 -1.2701 -0.1134 -0.9328 5219TIP3 H232702 2.657 0.837 7.452 -0.2201 -0.1370 -0.1394 5220TIP3 OH232703 4.631 5.703 0.905 0.2085 -0.7938 0.2675 5220TIP3 H132704 4.608 5.677 0.816 -1.5323 -0.6357 0.6456 5220TIP3 H232705 4.712 5.655 0.923 0.0656 -1.5841 -1.0389 5221TIP3 OH232706 0.129 6.010 1.054 0.6627 -0.1604 -0.2802 5221TIP3 H132707 0.049 6.035 1.100 0.1350 -0.9927 -0.7260 5221TIP3 H232708 0.197 6.067 1.091 -0.0676 0.3204 0.3396 5222TIP3 OH232709 4.333 4.299 0.097 -0.1736 0.4295 0.1964 5222TIP3 H132710 4.421 4.322 0.066 1.1564 -3.9712 0.0326 5222TIP3 H232711 4.289 4.263 0.019 -1.1800 0.2569 0.8287 5223TIP3 OH232712 0.579 1.630 6.368 -0.4045 0.4613 -0.4441 5223TIP3 H132713 0.542 1.634 6.456 -0.0422 -0.5076 -0.2355 5223TIP3 H232714 0.532 1.557 6.325 0.4352 -0.0169 -0.5618 5224TIP3 OH232715 6.428 2.012 1.420 -0.2509 0.2102 0.7485 5224TIP3 H132716 6.475 1.992 1.501 0.6717 0.2611 0.2318 5224TIP3 H232717 6.478 1.968 1.352 -1.8307 -1.0493 0.3488 5225TIP3 OH232718 1.598 5.511 6.542 -0.7389 -0.1135 0.1500 5225TIP3 H132719 1.636 5.565 6.611 -1.2162 -1.2597 1.3526 5225TIP3 H232720 1.667 5.504 6.476 0.0985 0.1834 0.9754 5226TIP3 OH232721 1.445 4.489 6.320 0.0982 0.7632 0.0529 5226TIP3 H132722 1.444 4.412 6.264 0.7916 0.7576 0.0393 5226TIP3 H232723 1.532 4.488 6.361 0.1407 1.5686 0.0012 5227TIP3 OH232724 2.012 6.104 0.280 0.2342 0.1065 -0.1376 5227TIP3 H132725 1.918 6.090 0.286 -0.1058 1.4535 -1.7796 5227TIP3 H232726 2.039 6.057 0.201 1.0891 -0.7837 0.6401 5228TIP3 OH232727 5.877 4.061 5.624 -0.2584 0.0483 -0.1012 5228TIP3 H132728 5.958 4.111 5.633 0.6797 -1.4752 0.2286 5228TIP3 H232729 5.821 4.094 5.695 -0.3808 1.8686 -0.9905 5229TIP3 OH232730 4.673 6.050 7.016 0.2167 -0.5042 0.3304 5229TIP3 H132731 4.737 6.111 7.051 -0.6280 0.3065 0.4903 5229TIP3 H232732 4.708 5.963 7.038 3.2385 -0.3441 -2.9146 5230TIP3 OH232733 6.052 1.291 6.920 -0.1576 0.4522 0.6133 5230TIP3 H132734 5.961 1.313 6.900 0.0139 0.4821 -0.1681 5230TIP3 H232735 6.096 1.375 6.931 0.1502 0.4891 -0.7726 5231TIP3 OH232736 2.317 2.497 2.105 -0.5283 -0.2906 0.0751 5231TIP3 H132737 2.327 2.404 2.082 -0.5019 -0.4359 0.6683 5231TIP3 H232738 2.223 2.510 2.111 -0.5427 -1.1071 3.2282 5232TIP3 OH232739 3.328 5.996 6.607 -0.1029 0.7429 -0.2722 5232TIP3 H132740 3.368 5.963 6.688 -0.2679 -1.4050 -1.0070 5232TIP3 H232741 3.402 6.021 6.552 0.1713 -0.8942 -0.6862 5233TIP3 OH232742 0.561 1.358 1.082 0.1602 -0.3521 -0.6217 5233TIP3 H132743 0.470 1.347 1.052 0.1752 -0.2852 -0.6922 5233TIP3 H232744 0.566 1.305 1.161 0.1093 -0.5040 -0.7180 5234TIP3 OH232745 4.527 2.594 0.959 -0.1189 -0.2480 -0.5070 5234TIP3 H132746 4.454 2.611 0.901 0.6466 -0.1886 -1.4772 5234TIP3 H232747 4.555 2.681 0.988 0.6143 -0.1439 -1.4747 5235TIP3 OH232748 6.415 5.752 6.712 0.0186 -0.1327 -0.4278 5235TIP3 H132749 6.374 5.713 6.789 0.9961 -1.8482 -0.7220 5235TIP3 H232750 6.455 5.679 6.666 -0.4763 0.8538 -2.5683 5236TIP3 OH232751 0.050 3.602 6.719 0.0347 0.4971 0.2356 5236TIP3 H132752 0.012 3.682 6.682 -2.0298 -0.7528 -0.5309 5236TIP3 H232753 6.476 3.574 6.785 0.2657 -0.9447 -0.1224 5237TIP3 OH232754 1.594 5.608 1.176 -0.0885 0.6581 0.2539 5237TIP3 H132755 1.506 5.587 1.145 0.3474 -0.6428 -0.1429 5237TIP3 H232756 1.640 5.641 1.099 0.1233 0.2206 0.1932 5238TIP3 OH232757 3.162 3.433 5.877 0.2419 0.1352 0.4657 5238TIP3 H132758 3.195 3.494 5.943 -0.9340 -0.3564 1.5549 5238TIP3 H232759 3.240 3.390 5.841 1.0900 2.1133 -0.2058 5239TIP3 OH232760 5.614 2.302 5.986 0.3857 0.4399 0.0941 5239TIP3 H132761 5.690 2.269 5.940 0.5606 0.8087 0.1195 5239TIP3 H232762 5.593 2.385 5.943 0.7806 0.9751 0.9121 5240TIP3 OH232763 0.706 1.153 7.317 0.0590 0.3504 -0.2219 5240TIP3 H132764 0.758 1.074 7.303 -0.0685 0.2650 -0.2147 5240TIP3 H232765 0.710 1.168 7.412 0.0167 0.3078 -0.2135 5241TIP3 OH232766 0.769 0.018 6.222 0.1840 0.3537 -0.5299 5241TIP3 H132767 0.791 6.437 6.161 1.5886 -0.0014 0.3346 5241TIP3 H232768 0.747 0.093 6.167 -2.5085 -1.0360 -1.5052 5242TIP3 OH232769 4.866 0.999 0.877 -0.0165 -0.3985 -0.0607 5242TIP3 H132770 4.902 0.917 0.844 1.9302 0.6579 -0.7002 5242TIP3 H232771 4.876 0.994 0.972 -0.1730 -1.0085 -0.0732 5243TIP3 OH232772 1.572 3.817 7.416 0.6677 -0.1575 -0.1885 5243TIP3 H132773 1.638 3.821 7.485 0.3426 -1.0490 0.1933 5243TIP3 H232774 1.618 3.846 7.337 1.2394 0.1773 0.2543 5244TIP3 OH232775 1.190 1.917 5.626 -0.1095 0.1412 0.1264 5244TIP3 H132776 1.222 1.990 5.678 1.4207 -1.8976 2.2817 5244TIP3 H232777 1.254 1.910 5.554 -0.5222 1.1374 -0.3605 5245TIP3 OH232778 4.406 2.750 6.544 -0.5868 0.3529 0.1416 5245TIP3 H132779 4.405 2.821 6.481 1.0980 0.8328 0.6034 5245TIP3 H232780 4.351 2.781 6.616 -0.6513 0.7634 -0.0815 5246TIP3 OH232781 4.455 2.364 6.994 -0.3062 -0.2981 -0.2738 5246TIP3 H132782 4.452 2.380 7.088 0.4079 0.6810 -0.4038 5246TIP3 H232783 4.435 2.449 6.954 0.7926 -0.3563 -0.9957 5247TIP3 OH232784 4.332 4.832 6.908 -0.0348 0.1735 -0.0984 5247TIP3 H132785 4.267 4.762 6.902 0.2566 0.0199 -3.5364 5247TIP3 H232786 4.324 4.879 6.824 2.8086 1.4839 0.2513 5248TIP3 OH232787 3.074 4.644 0.137 0.1826 0.2165 -0.2858 5248TIP3 H132788 2.991 4.644 0.184 1.0103 -0.6340 1.2503 5248TIP3 H232789 3.053 4.608 0.051 -1.0322 0.0142 0.0761 5249TIP3 OH232790 4.383 0.372 6.922 -0.1942 -0.2005 -0.2380 5249TIP3 H132791 4.426 0.444 6.968 0.4542 0.2537 -1.5069 5249TIP3 H232792 4.293 0.372 6.955 -0.6799 2.2424 -1.3675 5250TIP3 OH232793 3.319 1.744 7.261 -0.0787 0.1968 -0.2081 5250TIP3 H132794 3.239 1.791 7.236 -0.1953 -0.1237 -0.4422 5250TIP3 H232795 3.303 1.654 7.234 1.1036 0.4698 -2.0200 5251TIP3 OH232796 5.702 1.807 0.420 0.7285 -0.2422 -0.1511 5251TIP3 H132797 5.666 1.751 0.352 0.4244 0.1794 -0.3473 5251TIP3 H232798 5.628 1.863 0.446 0.8199 -0.4546 0.5786 5252TIP3 OH232799 1.973 1.236 6.647 -0.5506 -0.7422 0.1584 5252TIP3 H132800 2.032 1.161 6.650 4.9653 2.9043 -1.2629 5252TIP3 H232801 1.949 1.244 6.555 -0.2738 -0.2846 0.1207 5253TIP3 OH232802 2.770 0.788 0.513 0.5182 0.2489 0.1134 5253TIP3 H132803 2.715 0.866 0.506 1.8375 1.1133 -1.0100 5253TIP3 H232804 2.810 0.794 0.600 -0.3118 0.1464 0.5236 5254TIP3 OH232805 2.303 2.319 2.379 0.9677 -0.3312 0.2975 5254TIP3 H132806 2.330 2.378 2.309 -0.3027 -0.1565 -0.0667 5254TIP3 H232807 2.268 2.242 2.334 0.1362 -0.2174 0.7158 5255TIP3 OH232808 3.258 4.625 6.920 0.4170 0.1466 -0.0230 5255TIP3 H132809 3.237 4.639 7.012 -1.1222 0.1093 -0.3412 5255TIP3 H232810 3.220 4.539 6.900 2.3623 -0.7269 -0.2493 5256TIP3 OH232811 3.049 5.321 7.243 0.0194 -0.3190 0.1239 5256TIP3 H132812 3.014 5.406 7.269 -0.2139 -0.0398 -1.0567 5256TIP3 H232813 2.982 5.259 7.270 -0.5064 0.0272 -0.3520 5257TIP3 OH232814 2.383 0.480 6.868 0.0284 0.0622 0.1860 5257TIP3 H132815 2.473 0.490 6.835 -0.7866 0.8049 -1.9991 5257TIP3 H232816 2.358 0.392 6.840 0.2265 -0.3441 1.2517 5258TIP3 OH232817 5.625 1.959 6.567 -0.5329 -0.0720 0.2842 5258TIP3 H132818 5.583 2.034 6.525 0.1006 0.2387 0.1918 5258TIP3 H232819 5.695 1.935 6.507 0.8091 0.7891 1.4596 5259TIP3 OH232820 1.391 3.609 7.404 -0.1616 0.5077 0.5295 5259TIP3 H132821 1.454 3.677 7.428 1.7402 -1.0560 0.1838 5259TIP3 H232822 1.412 3.536 7.462 -2.2014 0.1872 0.9329 5260TIP3 OH232823 0.465 4.103 1.347 0.3679 0.3406 0.5401 5260TIP3 H132824 0.479 4.021 1.395 -1.0589 -1.9131 -2.4940 5260TIP3 H232825 0.372 4.103 1.326 0.0608 3.4747 1.4438 5261TIP3 OH232826 2.732 1.484 6.472 0.5780 0.4567 0.0919 5261TIP3 H132827 2.802 1.418 6.470 0.2361 0.0593 -1.9335 5261TIP3 H232828 2.688 1.473 6.387 -1.6115 1.0492 1.0961 5262TIP3 OH232829 5.784 6.151 7.325 0.0524 -0.3479 0.2748 5262TIP3 H132830 5.789 6.112 7.238 0.4460 1.7060 -0.7001 5262TIP3 H232831 5.820 6.085 7.383 -1.2306 -2.2095 -0.9346 5263TIP3 OH232832 6.201 3.686 1.906 0.4496 0.3264 0.5308 5263TIP3 H132833 6.234 3.725 1.987 0.0947 1.8324 -0.0031 5263TIP3 H232834 6.171 3.599 1.931 2.6552 -0.2339 1.4989 5264TIP3 OH232835 3.244 1.985 1.117 0.1564 0.3487 -0.3517 5264TIP3 H132836 3.226 1.893 1.136 1.0242 -0.0841 -1.5623 5264TIP3 H232837 3.334 1.986 1.084 -0.2686 1.4427 -1.5581 5265TIP3 OH232838 1.384 3.902 0.569 -0.1860 -0.6184 -0.3868 5265TIP3 H132839 1.369 3.988 0.608 -2.0113 -0.5699 -1.0752 5265TIP3 H232840 1.297 3.862 0.566 0.6720 -2.6973 0.3250 5266TIP3 OH232841 6.326 2.279 0.066 0.7665 -0.6624 -0.1882 5266TIP3 H132842 6.281 2.357 0.098 1.1215 -1.3373 2.1441 5266TIP3 H232843 6.398 2.312 0.012 2.1498 0.7973 2.3576 5267TIP3 OH232844 0.434 6.311 5.933 -0.0309 0.9691 0.0903 5267TIP3 H132845 0.384 6.305 6.014 0.8371 0.2266 0.5821 5267TIP3 H232846 0.372 6.346 5.869 -1.2134 -0.0400 0.6524 5268TIP3 OH232847 5.949 3.751 7.389 -0.1290 0.1841 0.3233 5268TIP3 H132848 5.922 3.795 7.469 1.4554 2.9688 -0.5371 5268TIP3 H232849 5.899 3.795 7.320 -0.6916 -1.4489 -0.3584 5269TIP3 OH232850 2.059 3.887 0.920 -0.1582 -0.4559 -0.1500 5269TIP3 H132851 1.967 3.874 0.944 0.0654 -0.2813 0.8630 5269TIP3 H232852 2.081 3.974 0.954 -0.2991 0.6042 -2.5979 5270TIP3 OH232853 4.190 3.684 6.085 0.1672 0.3129 0.2387 5270TIP3 H132854 4.229 3.700 5.999 1.2765 1.5563 0.9301 5270TIP3 H232855 4.225 3.754 6.140 0.6077 -1.2547 2.0628 5271TIP3 OH232856 5.605 2.581 7.399 -0.0868 -0.1581 -0.5199 5271TIP3 H132857 5.644 2.664 7.372 0.8858 -0.4836 -0.1330 5271TIP3 H232858 5.607 2.526 7.320 2.3340 -0.9516 0.0191 5272CLA CLA32859 3.824 1.932 0.982 0.0928 0.1415 -0.1553 5273CLA CLA32860 5.756 1.312 6.852 -0.1797 -0.0287 -0.2333 6.48892 6.48892 7.52511