REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bzq_1_N DATA FIRST_RESID 1401 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS SRGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1401 Q HA 0.000 nan 4.340 nan 0.000 0.214 1401 Q C 0.000 176.050 176.000 0.084 0.000 1.003 1401 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1401 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 1402 V N 2.251 122.224 119.914 0.098 0.000 2.417 1402 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 1402 V C -1.151 174.996 176.094 0.089 0.000 1.024 1402 V CA -0.051 62.320 62.300 0.119 0.000 0.861 1402 V CB 1.710 33.636 31.823 0.171 0.000 0.985 1402 V HN 0.729 nan 8.190 nan 0.000 0.436 1403 Q N 6.072 125.921 119.800 0.082 0.000 2.306 1403 Q HA 0.647 4.986 4.340 -0.000 0.000 0.265 1403 Q C -1.317 174.715 176.000 0.054 0.000 1.022 1403 Q CA -0.792 55.048 55.803 0.063 0.000 0.853 1403 Q CB 2.410 31.182 28.738 0.057 0.000 1.327 1403 Q HN 0.561 nan 8.270 nan 0.000 0.449 1404 L N 2.490 123.733 121.223 0.032 0.000 2.316 1404 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 1404 L C -1.169 175.710 176.870 0.015 0.000 1.006 1404 L CA -0.708 54.131 54.840 -0.003 0.000 0.836 1404 L CB 1.528 43.551 42.059 -0.060 0.000 1.221 1404 L HN 0.629 nan 8.230 nan 0.000 0.418 1405 V N 2.994 122.920 119.914 0.020 0.000 2.370 1405 V HA 0.724 4.843 4.120 -0.000 0.000 0.283 1405 V C -0.135 175.990 176.094 0.051 0.000 1.023 1405 V CA -0.634 61.691 62.300 0.042 0.000 0.857 1405 V CB 1.403 33.255 31.823 0.048 0.000 0.985 1405 V HN 0.788 nan 8.190 nan 0.000 0.443 1406 E N 3.937 124.187 120.200 0.082 0.000 2.207 1406 E HA 0.810 5.160 4.350 -0.000 0.000 0.270 1406 E C -0.697 175.983 176.600 0.134 0.000 0.927 1406 E CA -0.533 55.956 56.400 0.148 0.000 0.799 1406 E CB 2.253 32.092 29.700 0.232 0.000 1.172 1406 E HN 0.902 nan 8.360 nan 0.000 0.404 1407 S N -0.412 115.376 115.700 0.147 0.000 2.638 1407 S HA 0.749 5.219 4.470 -0.000 0.000 0.274 1407 S C 0.534 175.167 174.600 0.054 0.000 1.157 1407 S CA -0.373 57.879 58.200 0.087 0.000 0.826 1407 S CB 1.427 64.672 63.200 0.074 0.000 1.139 1407 S HN 1.214 nan 8.310 nan 0.000 0.474 1408 G N -0.514 108.292 108.800 0.009 0.000 2.192 1408 G HA2 0.081 4.041 3.960 -0.000 0.000 0.193 1408 G HA3 0.081 4.041 3.960 -0.000 0.000 0.193 1408 G C 0.613 175.463 174.900 -0.083 0.000 0.999 1408 G CA -0.011 45.064 45.100 -0.041 0.000 0.659 1408 G HN 1.472 nan 8.290 nan 0.000 0.503 1409 G N -0.212 108.553 108.800 -0.057 0.000 2.690 1409 G HA2 0.676 4.636 3.960 -0.000 0.000 0.239 1409 G HA3 0.676 4.636 3.960 -0.000 0.000 0.239 1409 G C 0.596 175.461 174.900 -0.058 0.000 1.233 1409 G CA 0.842 45.901 45.100 -0.069 0.000 0.847 1409 G HN 1.648 nan 8.290 nan 0.000 0.588 1410 G N -1.237 107.529 108.800 -0.057 0.000 2.349 1410 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 1410 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 1410 G C -2.141 172.740 174.900 -0.031 0.000 1.380 1410 G CA -0.697 44.378 45.100 -0.041 0.000 0.811 1410 G HN 1.062 nan 8.290 nan 0.000 0.519 1411 L N 0.793 122.003 121.223 -0.022 0.000 2.349 1411 L HA 0.907 5.246 4.340 -0.000 0.000 0.278 1411 L C -0.703 176.157 176.870 -0.016 0.000 0.996 1411 L CA -1.119 53.715 54.840 -0.011 0.000 0.825 1411 L CB 0.822 42.879 42.059 -0.003 0.000 1.243 1411 L HN 0.594 nan 8.230 nan 0.000 0.412 1412 V N 4.275 124.181 119.914 -0.014 0.000 3.141 1412 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 1412 V C -0.696 175.395 176.094 -0.005 0.000 1.157 1412 V CA -0.684 61.607 62.300 -0.016 0.000 1.041 1412 V CB 2.815 34.619 31.823 -0.031 0.000 1.071 1412 V HN 0.831 nan 8.190 nan 0.000 0.441 1413 Q N 1.905 121.702 119.800 -0.005 0.000 2.230 1413 Q HA 0.721 5.061 4.340 -0.000 0.000 0.248 1413 Q C -0.037 175.966 176.000 0.005 0.000 0.915 1413 Q CA -0.423 55.381 55.803 0.001 0.000 0.900 1413 Q CB 1.309 30.046 28.738 -0.001 0.000 1.229 1413 Q HN 0.935 nan 8.270 nan 0.000 0.439 1414 A N 1.472 124.298 122.820 0.010 0.000 2.591 1414 A HA 0.283 4.603 4.320 -0.000 0.000 0.244 1414 A C 1.328 178.918 177.584 0.010 0.000 1.031 1414 A CA 0.997 53.042 52.037 0.014 0.000 0.767 1414 A CB -0.981 18.026 19.000 0.013 0.000 0.942 1414 A HN 1.178 nan 8.150 nan 0.000 0.514 1415 G N 1.509 110.318 108.800 0.015 0.000 2.195 1415 G HA2 0.015 3.974 3.960 -0.000 0.000 0.246 1415 G HA3 0.015 3.974 3.960 -0.000 0.000 0.246 1415 G C 0.992 175.895 174.900 0.005 0.000 0.984 1415 G CA 0.552 45.658 45.100 0.010 0.000 0.633 1415 G HN 1.986 nan 8.290 nan 0.000 0.525 1416 G N -0.472 108.328 108.800 0.001 0.000 2.563 1416 G HA2 0.621 4.581 3.960 -0.000 0.000 0.283 1416 G HA3 0.621 4.581 3.960 -0.000 0.000 0.283 1416 G C -0.040 174.847 174.900 -0.023 0.000 1.309 1416 G CA 0.638 45.730 45.100 -0.013 0.000 1.022 1416 G HN 0.907 nan 8.290 nan 0.000 0.501 1417 S N -1.303 114.370 115.700 -0.045 0.000 2.566 1417 S HA 0.736 5.206 4.470 -0.000 0.000 0.298 1417 S C -0.639 173.893 174.600 -0.113 0.000 1.083 1417 S CA -0.415 57.739 58.200 -0.077 0.000 0.978 1417 S CB 1.553 64.711 63.200 -0.070 0.000 1.073 1417 S HN 0.447 nan 8.310 nan 0.000 0.491 1418 L N 1.356 122.472 121.223 -0.179 0.000 2.359 1418 L HA 0.681 5.021 4.340 -0.000 0.000 0.256 1418 L C -0.594 176.121 176.870 -0.259 0.000 1.026 1418 L CA -0.899 53.816 54.840 -0.210 0.000 0.828 1418 L CB 2.342 44.248 42.059 -0.255 0.000 1.406 1418 L HN 0.551 nan 8.230 nan 0.000 0.413 1419 R N 1.438 121.801 120.500 -0.228 0.000 2.483 1419 R HA 0.612 4.952 4.340 -0.000 0.000 0.303 1419 R C -1.880 174.286 176.300 -0.223 0.000 0.987 1419 R CA -0.446 55.523 56.100 -0.220 0.000 0.881 1419 R CB 1.237 31.462 30.300 -0.125 0.000 1.177 1419 R HN 0.558 nan 8.270 nan 0.000 0.451 1420 L N 3.383 124.388 121.223 -0.364 0.000 2.334 1420 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 1420 L C -0.153 176.679 176.870 -0.064 0.000 1.075 1420 L CA -0.548 54.066 54.840 -0.377 0.000 0.804 1420 L CB 1.882 43.363 42.059 -0.963 0.000 1.174 1420 L HN 0.816 nan 8.230 nan 0.000 0.438 1421 S N 1.641 117.443 115.700 0.171 0.000 2.548 1421 S HA 0.687 5.157 4.470 -0.000 0.000 0.286 1421 S C -0.985 173.798 174.600 0.305 0.000 1.098 1421 S CA -0.820 57.554 58.200 0.290 0.000 0.930 1421 S CB 2.018 65.405 63.200 0.311 0.000 1.070 1421 S HN 0.732 nan 8.310 nan 0.000 0.480 1422 c N 2.075 120.741 118.600 0.110 0.000 2.811 1422 c HA 0.883 5.453 4.570 -0.000 0.000 0.352 1422 c C -0.573 173.448 174.090 -0.115 0.000 1.098 1422 c CA 0.294 56.615 56.329 -0.013 0.000 1.295 1422 c CB 0.338 42.713 42.510 -0.225 0.000 1.758 1422 c HN 1.463 nan 8.230 nan 0.000 0.488 1423 A N 3.779 126.570 122.820 -0.049 0.000 2.414 1423 A HA 0.926 5.246 4.320 -0.000 0.000 0.306 1423 A C -0.428 177.162 177.584 0.010 0.000 1.054 1423 A CA 0.046 52.069 52.037 -0.023 0.000 0.724 1423 A CB 1.399 20.411 19.000 0.020 0.000 1.267 1423 A HN 2.136 nan 8.150 nan 0.000 0.418 1424 A N 1.460 124.311 122.820 0.052 0.000 2.289 1424 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 1424 A C 0.468 178.122 177.584 0.116 0.000 1.208 1424 A CA 0.233 52.336 52.037 0.111 0.000 0.845 1424 A CB 0.016 19.164 19.000 0.248 0.000 1.125 1424 A HN 1.936 nan 8.150 nan 0.000 0.517 1425 S N 2.030 117.791 115.700 0.101 0.000 2.475 1425 S HA 0.639 5.109 4.470 -0.000 0.000 0.298 1425 S C 0.816 175.479 174.600 0.105 0.000 1.119 1425 S CA 0.293 58.544 58.200 0.087 0.000 1.085 1425 S CB 1.174 64.412 63.200 0.062 0.000 1.028 1425 S HN 2.525 nan 8.310 nan 0.000 0.489 1426 G N 1.125 109.978 108.800 0.088 0.000 2.176 1426 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 1426 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 1426 G C -0.333 174.640 174.900 0.122 0.000 0.979 1426 G CA 0.327 45.477 45.100 0.084 0.000 0.641 1426 G HN 1.164 nan 8.290 nan 0.000 0.530 1427 Y N 1.388 121.682 120.300 -0.011 0.000 2.326 1427 Y HA 0.636 5.185 4.550 -0.001 0.000 0.337 1427 Y C 1.263 177.089 175.900 -0.122 0.000 1.023 1427 Y CA -0.316 57.746 58.100 -0.065 0.000 1.143 1427 Y CB 1.317 39.700 38.460 -0.128 0.000 1.183 1427 Y HN 0.278 nan 8.280 nan 0.000 0.485 1428 A N 5.300 127.788 122.820 -0.553 0.000 1.972 1428 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 1428 A C -0.089 176.947 177.584 -0.913 0.000 1.169 1428 A CA 1.344 52.987 52.037 -0.657 0.000 0.635 1428 A CB -0.597 18.014 19.000 -0.648 0.000 0.810 1428 A HN 0.766 nan 8.150 nan 0.000 0.446 1429 Y N -1.166 118.490 120.300 -1.074 0.000 2.853 1429 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 1429 Y C 0.894 176.512 175.900 -0.470 0.000 1.229 1429 Y CA -0.180 57.511 58.100 -0.680 0.000 1.177 1429 Y CB 0.514 38.626 38.460 -0.581 0.000 1.435 1429 Y HN -0.019 nan 8.280 nan 0.000 0.659 1430 T N -1.451 113.114 114.554 0.018 0.000 2.779 1430 T HA 0.429 4.779 4.350 -0.000 0.000 0.280 1430 T C -1.309 173.497 174.700 0.177 0.000 0.987 1430 T CA -0.609 61.543 62.100 0.087 0.000 0.966 1430 T CB -0.206 68.705 68.868 0.071 0.000 0.933 1430 T HN 0.280 nan 8.240 nan 0.000 0.442 1431 Y N 3.890 124.362 120.300 0.287 0.000 2.544 1431 Y HA 0.234 4.784 4.550 -0.000 0.000 0.330 1431 Y C 1.625 177.571 175.900 0.077 0.000 1.136 1431 Y CA -0.809 57.386 58.100 0.158 0.000 1.417 1431 Y CB -0.014 38.462 38.460 0.027 0.000 1.229 1431 Y HN 0.618 nan 8.280 nan 0.000 0.532 1432 I N 1.961 122.659 120.570 0.212 0.000 2.127 1432 I HA -0.290 3.879 4.170 -0.000 0.000 0.241 1432 I C 0.153 176.282 176.117 0.020 0.000 1.075 1432 I CA 1.481 62.836 61.300 0.091 0.000 1.334 1432 I CB -0.257 37.802 38.000 0.099 0.000 1.040 1432 I HN 0.452 nan 8.210 nan 0.000 0.405 1433 Y N 0.094 120.443 120.300 0.082 0.000 2.377 1433 Y HA 0.612 5.161 4.550 -0.000 0.000 0.339 1433 Y C -0.043 175.898 175.900 0.070 0.000 1.011 1433 Y CA -0.621 57.517 58.100 0.064 0.000 1.093 1433 Y CB 1.334 39.816 38.460 0.036 0.000 1.201 1433 Y HN -0.105 nan 8.280 nan 0.000 0.455 1434 M N 2.462 122.209 119.600 0.245 0.000 2.457 1434 M HA 0.718 5.198 4.480 -0.000 0.000 0.300 1434 M C -0.240 176.088 176.300 0.045 0.000 1.141 1434 M CA -0.590 54.757 55.300 0.079 0.000 0.901 1434 M CB 2.677 35.248 32.600 -0.047 0.000 1.687 1434 M HN 0.817 nan 8.290 nan 0.000 0.449 1435 G N 1.098 109.780 108.800 -0.197 0.000 2.645 1435 G HA2 0.683 4.642 3.960 -0.000 0.000 0.292 1435 G HA3 0.683 4.642 3.960 -0.000 0.000 0.292 1435 G C -2.788 171.796 174.900 -0.526 0.000 1.415 1435 G CA -0.612 44.316 45.100 -0.287 0.000 0.785 1435 G HN 0.690 nan 8.290 nan 0.000 0.483 1436 W N -0.469 120.668 121.300 -0.271 0.000 2.632 1436 W HA 0.758 5.417 4.660 -0.000 0.000 0.328 1436 W C -0.972 175.387 176.519 -0.267 0.000 1.044 1436 W CA -0.576 56.708 57.345 -0.102 0.000 1.225 1436 W CB 1.997 31.488 29.460 0.052 0.000 1.396 1436 W HN 0.314 nan 8.180 nan 0.000 0.499 1437 F N 2.135 122.274 119.950 0.316 0.000 2.579 1437 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 1437 F C 0.305 176.278 175.800 0.289 0.000 1.058 1437 F CA -1.328 56.831 58.000 0.265 0.000 0.944 1437 F CB 1.924 41.110 39.000 0.311 0.000 1.245 1437 F HN 0.238 nan 8.300 nan 0.000 0.477 1438 R N 1.010 121.686 120.500 0.292 0.000 2.774 1438 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 1438 R C -1.891 174.454 176.300 0.075 0.000 1.000 1438 R CA -1.063 55.023 56.100 -0.024 0.000 0.906 1438 R CB 2.320 32.253 30.300 -0.612 0.000 1.227 1438 R HN 0.706 nan 8.270 nan 0.000 0.468 1439 Q N 1.666 121.501 119.800 0.058 0.000 2.294 1439 Q HA 0.494 4.834 4.340 -0.000 0.000 0.264 1439 Q C -1.413 174.600 176.000 0.021 0.000 0.992 1439 Q CA -0.568 55.279 55.803 0.073 0.000 0.747 1439 Q CB 2.258 31.083 28.738 0.145 0.000 1.262 1439 Q HN 0.826 nan 8.270 nan 0.000 0.452 1440 A N 4.790 127.612 122.820 0.004 0.000 2.322 1440 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 1440 A C -2.239 175.355 177.584 0.018 0.000 1.094 1440 A CA -1.272 50.769 52.037 0.008 0.000 0.807 1440 A CB -0.029 18.977 19.000 0.009 0.000 1.047 1440 A HN 0.594 nan 8.150 nan 0.000 0.487 1441 P HA 0.105 nan 4.420 nan 0.000 0.256 1441 P C 1.041 178.348 177.300 0.013 0.000 1.173 1441 P CA 1.836 64.948 63.100 0.020 0.000 0.768 1441 P CB 0.223 31.935 31.700 0.020 0.000 0.758 1442 G N 3.689 112.494 108.800 0.009 0.000 3.079 1442 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.214 1442 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.214 1442 G C 0.476 175.375 174.900 -0.002 0.000 1.335 1442 G CA 0.111 45.213 45.100 0.003 0.000 0.822 1442 G HN 0.551 nan 8.290 nan 0.000 0.545 1443 K N 1.922 122.324 120.400 0.002 0.000 2.174 1443 K HA 0.337 4.657 4.320 -0.000 0.000 0.247 1443 K C 0.847 177.443 176.600 -0.007 0.000 1.056 1443 K CA 1.139 57.425 56.287 -0.000 0.000 0.799 1443 K CB 0.011 32.515 32.500 0.006 0.000 1.066 1443 K HN 0.780 nan 8.250 nan 0.000 0.530 1444 E N 0.756 120.952 120.200 -0.006 0.000 2.204 1444 E HA 0.134 4.484 4.350 -0.000 0.000 0.276 1444 E C -0.599 176.000 176.600 -0.001 0.000 0.974 1444 E CA -1.041 55.348 56.400 -0.017 0.000 0.815 1444 E CB 1.329 31.019 29.700 -0.017 0.000 1.119 1444 E HN 0.349 nan 8.360 nan 0.000 0.393 1445 R N 2.499 122.985 120.500 -0.024 0.000 2.585 1445 R HA -0.033 4.307 4.340 -0.000 0.000 0.275 1445 R C -0.648 175.711 176.300 0.098 0.000 1.018 1445 R CA 0.356 56.469 56.100 0.020 0.000 1.072 1445 R CB 0.392 30.635 30.300 -0.095 0.000 0.953 1445 R HN 0.921 nan 8.270 nan 0.000 0.419 1446 E N 2.439 122.743 120.200 0.175 0.000 2.343 1446 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 1446 E C -0.767 176.004 176.600 0.284 0.000 0.895 1446 E CA -1.253 55.269 56.400 0.204 0.000 0.767 1446 E CB 1.467 31.228 29.700 0.103 0.000 1.248 1446 E HN 0.674 nan 8.360 nan 0.000 0.440 1447 G N 0.672 109.589 108.800 0.195 0.000 2.403 1447 G HA2 0.352 4.312 3.960 -0.000 0.000 0.259 1447 G HA3 0.352 4.312 3.960 -0.000 0.000 0.259 1447 G C 0.201 175.028 174.900 -0.120 0.000 1.244 1447 G CA -0.498 44.482 45.100 -0.200 0.000 0.849 1447 G HN 0.345 nan 8.290 nan 0.000 0.532 1448 V N 1.903 121.730 119.914 -0.145 0.000 2.721 1448 V HA 0.582 4.702 4.120 -0.000 0.000 0.236 1448 V C 1.262 177.411 176.094 0.090 0.000 1.116 1448 V CA 1.628 63.983 62.300 0.092 0.000 1.148 1448 V CB -0.114 31.891 31.823 0.304 0.000 0.886 1448 V HN 1.059 nan 8.190 nan 0.000 0.490 1449 A N -0.980 121.842 122.820 0.003 0.000 2.605 1449 A HA 0.910 5.229 4.320 -0.000 0.000 0.294 1449 A C -1.227 176.286 177.584 -0.118 0.000 1.062 1449 A CA 0.135 52.127 52.037 -0.075 0.000 0.682 1449 A CB 1.559 20.571 19.000 0.020 0.000 1.278 1449 A HN 0.921 nan 8.150 nan 0.000 0.410 1450 A N 0.848 123.579 122.820 -0.147 0.000 2.594 1450 A HA 0.898 5.217 4.320 -0.000 0.000 0.295 1450 A C -0.922 176.716 177.584 0.091 0.000 1.071 1450 A CA -0.055 51.984 52.037 0.003 0.000 0.685 1450 A CB 1.521 20.535 19.000 0.023 0.000 1.285 1450 A HN 1.958 nan 8.150 nan 0.000 0.405 1451 M N 1.694 121.396 119.600 0.169 0.000 2.470 1451 M HA 0.457 4.937 4.480 -0.000 0.000 0.285 1451 M C -1.703 174.439 176.300 -0.263 0.000 1.213 1451 M CA -0.520 54.785 55.300 0.007 0.000 0.901 1451 M CB 2.003 34.601 32.600 -0.004 0.000 1.718 1451 M HN 0.995 nan 8.290 nan 0.000 0.469 1452 D N 1.246 121.328 120.400 -0.530 0.000 2.451 1452 D HA 0.332 4.972 4.640 -0.000 0.000 0.259 1452 D C 0.658 176.810 176.300 -0.247 0.000 1.201 1452 D CA -0.115 53.485 54.000 -0.666 0.000 1.028 1452 D CB 0.705 41.052 40.800 -0.754 0.000 1.095 1452 D HN 0.595 nan 8.370 nan 0.000 0.539 1453 S N -1.429 114.172 115.700 -0.165 0.000 2.453 1453 S HA 0.149 4.618 4.470 -0.000 0.000 0.231 1453 S C 1.378 175.957 174.600 -0.036 0.000 1.005 1453 S CA 0.130 58.298 58.200 -0.053 0.000 0.949 1453 S CB -0.770 62.425 63.200 -0.008 0.000 0.774 1453 S HN 0.697 nan 8.310 nan 0.000 0.510 1454 G N 0.722 109.488 108.800 -0.056 0.000 2.510 1454 G HA2 0.484 4.444 3.960 -0.000 0.000 0.280 1454 G HA3 0.484 4.444 3.960 -0.000 0.000 0.280 1454 G C 1.092 175.979 174.900 -0.021 0.000 1.386 1454 G CA -0.356 44.728 45.100 -0.026 0.000 1.047 1454 G HN 0.286 nan 8.290 nan 0.000 0.527 1455 G N -0.717 108.080 108.800 -0.005 0.000 2.719 1455 G HA2 0.302 4.262 3.960 -0.000 0.000 0.219 1455 G HA3 0.302 4.262 3.960 -0.000 0.000 0.219 1455 G C 0.855 175.752 174.900 -0.004 0.000 1.234 1455 G CA 1.719 46.823 45.100 0.006 0.000 0.788 1455 G HN 1.912 nan 8.290 nan 0.000 0.619 1456 G N -3.625 105.164 108.800 -0.019 0.000 2.361 1456 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 1456 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 1456 G C -0.461 174.424 174.900 -0.025 0.000 1.544 1456 G CA 0.096 45.171 45.100 -0.041 0.000 0.860 1456 G HN 1.107 nan 8.290 nan 0.000 0.610 1457 G N 0.341 109.120 108.800 -0.035 0.000 5.001 1457 G HA2 0.505 4.465 3.960 -0.000 0.000 0.304 1457 G HA3 0.505 4.465 3.960 -0.000 0.000 0.304 1457 G C 0.277 175.236 174.900 0.098 0.000 1.400 1457 G CA 0.053 45.188 45.100 0.058 0.000 1.029 1457 G HN 0.744 nan 8.290 nan 0.000 0.584 1458 T N 1.028 115.601 114.554 0.031 0.000 2.946 1458 T HA 0.315 4.664 4.350 -0.000 0.000 0.311 1458 T C -0.274 174.385 174.700 -0.068 0.000 1.063 1458 T CA 0.607 62.682 62.100 -0.042 0.000 1.139 1458 T CB 1.413 70.252 68.868 -0.048 0.000 0.994 1458 T HN 0.149 nan 8.240 nan 0.000 0.547 1459 L N 2.641 123.741 121.223 -0.204 0.000 2.445 1459 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 1459 L C -1.503 175.184 176.870 -0.305 0.000 0.974 1459 L CA -0.635 54.115 54.840 -0.151 0.000 0.822 1459 L CB 1.949 43.944 42.059 -0.108 0.000 1.339 1459 L HN 0.636 nan 8.230 nan 0.000 0.409 1460 Y N 1.209 121.516 120.300 0.013 0.000 2.492 1460 Y HA 0.753 5.303 4.550 -0.000 0.000 0.346 1460 Y C 0.305 176.197 175.900 -0.013 0.000 0.997 1460 Y CA -0.877 57.230 58.100 0.011 0.000 1.025 1460 Y CB 2.055 40.526 38.460 0.018 0.000 1.263 1460 Y HN 0.661 nan 8.280 nan 0.000 0.454 1461 A N 1.531 124.437 122.820 0.143 0.000 2.425 1461 A HA 0.132 4.452 4.320 -0.000 0.000 0.242 1461 A C 0.881 178.490 177.584 0.043 0.000 1.077 1461 A CA -0.075 51.999 52.037 0.062 0.000 0.781 1461 A CB 0.167 19.191 19.000 0.040 0.000 1.020 1461 A HN 0.919 nan 8.150 nan 0.000 0.494 1462 D N 0.882 121.290 120.400 0.014 0.000 2.219 1462 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 1462 D C 1.864 178.134 176.300 -0.049 0.000 0.970 1462 D CA 1.760 55.754 54.000 -0.010 0.000 0.851 1462 D CB 0.002 40.798 40.800 -0.006 0.000 0.943 1462 D HN 0.620 nan 8.370 nan 0.000 0.488 1463 S N 0.387 116.050 115.700 -0.061 0.000 2.481 1463 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 1463 S C 2.141 176.614 174.600 -0.211 0.000 0.996 1463 S CA 0.676 58.812 58.200 -0.106 0.000 0.942 1463 S CB -0.005 63.146 63.200 -0.082 0.000 0.768 1463 S HN 0.317 nan 8.310 nan 0.000 0.520 1464 V N -2.114 117.653 119.914 -0.246 0.000 3.645 1464 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 1464 V C 0.403 176.289 176.094 -0.348 0.000 1.356 1464 V CA -0.476 61.539 62.300 -0.475 0.000 1.051 1464 V CB -0.508 30.946 31.823 -0.615 0.000 0.828 1464 V HN 0.164 nan 8.190 nan 0.000 0.441 1465 K N 1.380 121.643 120.400 -0.229 0.000 2.511 1465 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 1465 K C 1.363 177.811 176.600 -0.255 0.000 1.008 1465 K CA 1.349 57.468 56.287 -0.280 0.000 1.050 1465 K CB 0.091 32.507 32.500 -0.140 0.000 0.889 1465 K HN 0.823 nan 8.250 nan 0.000 0.484 1466 G N 3.674 112.296 108.800 -0.297 0.000 2.225 1466 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.254 1466 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.254 1466 G C 0.875 175.697 174.900 -0.130 0.000 0.988 1466 G CA 0.442 45.433 45.100 -0.182 0.000 0.625 1466 G HN 0.713 nan 8.290 nan 0.000 0.527 1467 R N -1.330 119.088 120.500 -0.137 0.000 2.225 1467 R HA 0.368 4.708 4.340 -0.000 0.000 0.194 1467 R C 0.182 176.616 176.300 0.224 0.000 0.949 1467 R CA 0.314 56.408 56.100 -0.010 0.000 1.088 1467 R CB 0.346 30.584 30.300 -0.104 0.000 1.106 1467 R HN 0.257 nan 8.270 nan 0.000 0.566 1468 F N 1.055 120.924 119.950 -0.135 0.000 2.450 1468 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 1468 F C 0.247 176.015 175.800 -0.054 0.000 1.093 1468 F CA -1.118 56.835 58.000 -0.077 0.000 1.003 1468 F CB 1.920 40.917 39.000 -0.005 0.000 1.151 1468 F HN -0.297 nan 8.300 nan 0.000 0.474 1469 T N 4.562 119.234 114.554 0.196 0.000 2.824 1469 T HA 0.530 4.879 4.350 -0.000 0.000 0.282 1469 T C -0.527 174.322 174.700 0.248 0.000 0.993 1469 T CA -0.424 61.820 62.100 0.241 0.000 0.967 1469 T CB 1.627 70.569 68.868 0.123 0.000 0.960 1469 T HN 0.486 nan 8.240 nan 0.000 0.441 1470 I N 3.216 123.993 120.570 0.345 0.000 2.498 1470 I HA 0.728 4.898 4.170 -0.000 0.000 0.301 1470 I C -0.361 175.880 176.117 0.208 0.000 0.984 1470 I CA -0.109 61.329 61.300 0.230 0.000 1.204 1470 I CB 1.095 39.186 38.000 0.152 0.000 1.362 1470 I HN 0.783 nan 8.210 nan 0.000 0.471 1471 S N 6.730 122.578 115.700 0.245 0.000 2.547 1471 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 1471 S C -1.128 173.662 174.600 0.316 0.000 1.150 1471 S CA -1.081 57.265 58.200 0.243 0.000 0.850 1471 S CB 2.030 65.360 63.200 0.216 0.000 1.118 1471 S HN 0.684 nan 8.310 nan 0.000 0.461 1472 R N 0.776 121.416 120.500 0.233 0.000 2.744 1472 R HA 0.419 4.759 4.340 -0.000 0.000 0.279 1472 R C -1.632 174.791 176.300 0.206 0.000 0.977 1472 R CA -0.758 55.462 56.100 0.200 0.000 0.906 1472 R CB 1.461 31.814 30.300 0.088 0.000 1.197 1472 R HN 0.725 nan 8.270 nan 0.000 0.463 1473 D N 2.838 123.378 120.400 0.233 0.000 2.358 1473 D HA 0.007 4.646 4.640 -0.000 0.000 0.258 1473 D C 0.210 176.567 176.300 0.096 0.000 1.223 1473 D CA 0.400 54.498 54.000 0.164 0.000 0.886 1473 D CB 0.931 41.837 40.800 0.177 0.000 1.120 1473 D HN 0.045 nan 8.370 nan 0.000 0.482 1474 K N 0.802 121.244 120.400 0.070 0.000 2.504 1474 K HA 0.009 4.329 4.320 -0.000 0.000 0.278 1474 K C 1.124 177.748 176.600 0.041 0.000 1.025 1474 K CA 0.751 57.065 56.287 0.045 0.000 1.093 1474 K CB 0.261 32.780 32.500 0.032 0.000 0.873 1474 K HN 0.760 nan 8.250 nan 0.000 0.483 1475 G N 2.529 111.349 108.800 0.034 0.000 2.166 1475 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 1475 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 1475 G C 0.059 174.983 174.900 0.040 0.000 0.986 1475 G CA 0.437 45.556 45.100 0.032 0.000 0.683 1475 G HN 0.496 nan 8.290 nan 0.000 0.527 1476 K N -0.086 120.346 120.400 0.054 0.000 2.350 1476 K HA 0.435 4.755 4.320 -0.000 0.000 0.241 1476 K C -0.033 176.613 176.600 0.078 0.000 0.994 1476 K CA -1.080 55.243 56.287 0.061 0.000 0.839 1476 K CB 0.679 33.220 32.500 0.068 0.000 1.244 1476 K HN 0.002 nan 8.250 nan 0.000 0.443 1477 N N 1.861 120.616 118.700 0.091 0.000 3.250 1477 N HA 0.079 4.819 4.740 -0.000 0.000 0.307 1477 N C -0.830 174.711 175.510 0.052 0.000 1.355 1477 N CA 0.052 53.179 53.050 0.129 0.000 1.192 1477 N CB 0.169 38.784 38.487 0.213 0.000 1.478 1477 N HN 0.477 nan 8.380 nan 0.000 0.543 1478 T N -2.717 111.833 114.554 -0.008 0.000 2.893 1478 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 1478 T C -0.203 174.345 174.700 -0.253 0.000 1.027 1478 T CA -0.818 61.193 62.100 -0.150 0.000 0.988 1478 T CB 1.991 70.774 68.868 -0.141 0.000 1.043 1478 T HN -0.094 nan 8.240 nan 0.000 0.461 1479 V N 0.562 120.236 119.914 -0.401 0.000 2.709 1479 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 1479 V C -1.647 174.293 176.094 -0.257 0.000 1.062 1479 V CA -1.263 60.897 62.300 -0.234 0.000 0.901 1479 V CB 0.968 32.737 31.823 -0.089 0.000 1.003 1479 V HN 0.951 nan 8.190 nan 0.000 0.425 1480 Y N 3.455 123.961 120.300 0.343 0.000 2.524 1480 Y HA 0.841 5.390 4.550 -0.000 0.000 0.344 1480 Y C -0.431 175.529 175.900 0.100 0.000 1.012 1480 Y CA -1.313 56.922 58.100 0.225 0.000 1.068 1480 Y CB 2.206 40.721 38.460 0.092 0.000 1.249 1480 Y HN 0.612 nan 8.280 nan 0.000 0.468 1481 L N 2.938 124.101 121.223 -0.100 0.000 2.485 1481 L HA 0.427 4.766 4.340 -0.000 0.000 0.260 1481 L C -0.959 175.694 176.870 -0.363 0.000 0.998 1481 L CA -0.670 53.936 54.840 -0.390 0.000 0.883 1481 L CB 1.216 42.656 42.059 -1.031 0.000 1.196 1481 L HN 0.658 nan 8.230 nan 0.000 0.443 1482 Q N 4.317 124.003 119.800 -0.190 0.000 2.293 1482 Q HA 0.466 4.806 4.340 -0.000 0.000 0.263 1482 Q C -1.109 174.702 176.000 -0.316 0.000 1.002 1482 Q CA 0.733 56.415 55.803 -0.202 0.000 0.910 1482 Q CB 0.842 29.526 28.738 -0.089 0.000 1.185 1482 Q HN 0.629 nan 8.270 nan 0.000 0.401 1483 M N 4.351 123.682 119.600 -0.448 0.000 2.027 1483 M HA 0.364 4.844 4.480 -0.000 0.000 0.329 1483 M C -1.105 175.079 176.300 -0.194 0.000 0.971 1483 M CA -0.576 54.337 55.300 -0.645 0.000 0.933 1483 M CB 1.166 33.102 32.600 -1.107 0.000 1.392 1483 M HN 0.476 nan 8.290 nan 0.000 0.394 1484 D N 1.193 121.611 120.400 0.030 0.000 2.217 1484 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 1484 D C 0.145 176.513 176.300 0.114 0.000 1.008 1484 D CA -0.036 53.993 54.000 0.048 0.000 0.914 1484 D CB 1.685 42.502 40.800 0.028 0.000 1.182 1484 D HN 0.603 nan 8.370 nan 0.000 0.451 1485 S N -0.079 115.655 115.700 0.056 0.000 3.711 1485 S HA -0.195 4.274 4.470 -0.000 0.000 0.374 1485 S C 0.440 175.089 174.600 0.083 0.000 0.969 1485 S CA -0.048 58.181 58.200 0.049 0.000 1.198 1485 S CB -1.559 61.658 63.200 0.029 0.000 0.903 1485 S HN 0.378 nan 8.310 nan 0.000 0.493 1486 L N 1.084 122.362 121.223 0.091 0.000 2.483 1486 L HA 0.246 4.586 4.340 -0.000 0.000 0.276 1486 L C 0.793 177.709 176.870 0.077 0.000 1.213 1486 L CA 0.624 55.538 54.840 0.124 0.000 0.843 1486 L CB 0.392 42.493 42.059 0.070 0.000 1.107 1486 L HN 0.471 nan 8.230 nan 0.000 0.487 1487 K N 1.579 122.031 120.400 0.085 0.000 2.482 1487 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 1487 K C -2.551 174.085 176.600 0.060 0.000 0.969 1487 K CA -1.820 54.497 56.287 0.050 0.000 0.842 1487 K CB 1.402 33.916 32.500 0.024 0.000 1.359 1487 K HN -0.012 nan 8.250 nan 0.000 0.441 1488 P HA -0.233 nan 4.420 nan 0.000 0.216 1488 P C 0.345 177.677 177.300 0.053 0.000 1.154 1488 P CA 1.508 64.633 63.100 0.043 0.000 0.865 1488 P CB 0.141 31.858 31.700 0.028 0.000 0.789 1489 E N -0.795 119.433 120.200 0.046 0.000 2.267 1489 E HA -0.160 4.189 4.350 -0.000 0.000 0.197 1489 E C 1.298 177.945 176.600 0.079 0.000 0.998 1489 E CA 1.033 57.459 56.400 0.045 0.000 0.830 1489 E CB -0.834 28.878 29.700 0.021 0.000 0.751 1489 E HN 0.378 nan 8.360 nan 0.000 0.491 1490 D N -0.055 120.421 120.400 0.127 0.000 2.349 1490 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 1490 D C -0.100 176.367 176.300 0.278 0.000 1.029 1490 D CA 0.396 54.545 54.000 0.248 0.000 0.879 1490 D CB -0.057 40.953 40.800 0.350 0.000 0.906 1490 D HN 0.034 nan 8.370 nan 0.000 0.528 1491 T N 1.624 116.279 114.554 0.168 0.000 2.793 1491 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 1491 T C 0.261 175.037 174.700 0.126 0.000 0.956 1491 T CA 0.071 62.260 62.100 0.147 0.000 1.177 1491 T CB 0.643 69.563 68.868 0.086 0.000 0.897 1491 T HN 0.173 nan 8.240 nan 0.000 0.533 1492 A N 2.957 125.871 122.820 0.157 0.000 2.490 1492 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 1492 A C -0.081 177.527 177.584 0.040 0.000 1.047 1492 A CA -0.888 51.161 52.037 0.020 0.000 0.632 1492 A CB 0.701 19.607 19.000 -0.156 0.000 1.323 1492 A HN 0.682 nan 8.150 nan 0.000 0.448 1493 T N -0.026 114.500 114.554 -0.047 0.000 2.744 1493 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 1493 T C -1.044 173.522 174.700 -0.224 0.000 0.957 1493 T CA 0.016 62.064 62.100 -0.087 0.000 1.002 1493 T CB -0.247 68.523 68.868 -0.162 0.000 0.919 1493 T HN 0.446 nan 8.240 nan 0.000 0.468 1494 Y N 3.666 123.889 120.300 -0.129 0.000 2.308 1494 Y HA 0.504 5.054 4.550 -0.000 0.000 0.329 1494 Y C -0.340 175.575 175.900 0.026 0.000 1.111 1494 Y CA -0.667 57.477 58.100 0.074 0.000 1.179 1494 Y CB 0.992 39.524 38.460 0.119 0.000 1.201 1494 Y HN 0.619 nan 8.280 nan 0.000 0.483 1495 Y N 1.327 121.939 120.300 0.520 0.000 2.409 1495 Y HA 0.424 4.974 4.550 -0.000 0.000 0.343 1495 Y C -0.079 175.937 175.900 0.194 0.000 0.973 1495 Y CA -1.215 57.123 58.100 0.397 0.000 1.064 1495 Y CB 1.385 40.114 38.460 0.448 0.000 1.207 1495 Y HN 0.641 nan 8.280 nan 0.000 0.452 1496 c N 3.169 121.738 118.600 -0.050 0.000 2.463 1496 c HA 0.924 5.494 4.570 -0.000 0.000 0.380 1496 c C 0.069 173.873 174.090 -0.477 0.000 1.264 1496 c CA -0.116 55.801 56.329 -0.687 0.000 2.161 1496 c CB -1.205 40.798 42.510 -0.844 0.000 2.515 1496 c HN 0.905 nan 8.230 nan 0.000 0.565 1497 A N 3.975 126.406 122.820 -0.650 0.000 2.539 1497 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 1497 A C -0.834 176.469 177.584 -0.469 0.000 1.073 1497 A CA 0.007 51.568 52.037 -0.795 0.000 0.700 1497 A CB 1.412 19.465 19.000 -1.579 0.000 1.296 1497 A HN 2.034 nan 8.150 nan 0.000 0.405 1498 A N -0.368 122.177 122.820 -0.458 0.000 2.498 1498 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 1498 A C 0.686 177.884 177.584 -0.643 0.000 1.075 1498 A CA 0.027 51.741 52.037 -0.540 0.000 0.714 1498 A CB 1.022 19.368 19.000 -1.089 0.000 1.299 1498 A HN 2.789 nan 8.150 nan 0.000 0.407 1499 G N -0.163 108.363 108.800 -0.456 0.000 2.136 1499 G HA2 0.138 4.098 3.960 -0.000 0.000 0.242 1499 G HA3 0.138 4.098 3.960 -0.000 0.000 0.242 1499 G C 0.818 175.505 174.900 -0.355 0.000 0.989 1499 G CA 0.781 45.744 45.100 -0.228 0.000 0.682 1499 G HN 1.900 nan 8.290 nan 0.000 0.522 1500 G N -1.164 107.127 108.800 -0.848 0.000 2.782 1500 G HA2 0.649 4.608 3.960 -0.000 0.000 0.201 1500 G HA3 0.649 4.608 3.960 -0.000 0.000 0.201 1500 G C -0.849 173.657 174.900 -0.658 0.000 1.374 1500 G CA -0.534 43.821 45.100 -1.242 0.000 1.039 1500 G HN 0.955 nan 8.290 nan 0.000 0.576 1501 Y N 0.281 120.125 120.300 -0.759 0.000 2.386 1501 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 1501 Y C 0.752 176.366 175.900 -0.476 0.000 1.002 1501 Y CA -0.578 57.213 58.100 -0.514 0.000 1.068 1501 Y CB 0.963 39.268 38.460 -0.257 0.000 1.203 1501 Y HN 0.988 nan 8.280 nan 0.000 0.443 1502 E N 2.447 121.775 120.200 -1.453 0.000 3.360 1502 E HA -0.354 3.996 4.350 -0.000 0.000 0.397 1502 E C -0.354 176.029 176.600 -0.362 0.000 1.549 1502 E CA 2.031 57.812 56.400 -1.031 0.000 1.539 1502 E CB -1.002 28.086 29.700 -1.020 0.000 1.621 1502 E HN 0.752 nan 8.360 nan 0.000 0.465 1503 L N 1.067 122.179 121.223 -0.184 0.000 3.066 1503 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 1503 L C 0.034 177.053 176.870 0.248 0.000 1.232 1503 L CA -0.171 54.655 54.840 -0.024 0.000 1.031 1503 L CB 0.160 42.144 42.059 -0.126 0.000 1.379 1503 L HN 0.139 nan 8.230 nan 0.000 0.563 1504 R N 0.908 121.568 120.500 0.267 0.000 2.351 1504 R HA 0.001 4.341 4.340 -0.000 0.000 0.321 1504 R C 0.561 177.124 176.300 0.438 0.000 1.182 1504 R CA -0.256 56.013 56.100 0.282 0.000 1.011 1504 R CB 0.611 31.018 30.300 0.178 0.000 1.048 1504 R HN 0.158 nan 8.270 nan 0.000 0.490 1505 D N 3.484 124.103 120.400 0.365 0.000 2.204 1505 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 1505 D C 1.793 178.220 176.300 0.212 0.000 1.006 1505 D CA 1.746 55.829 54.000 0.138 0.000 0.855 1505 D CB 0.226 41.062 40.800 0.060 0.000 0.946 1505 D HN 0.521 nan 8.370 nan 0.000 0.448 1506 R N 0.215 120.802 120.500 0.145 0.000 2.241 1506 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 1506 R C 1.768 178.141 176.300 0.122 0.000 1.101 1506 R CA 1.785 57.947 56.100 0.103 0.000 0.995 1506 R CB -0.736 29.596 30.300 0.053 0.000 0.870 1506 R HN 0.252 nan 8.270 nan 0.000 0.463 1507 T N -2.905 111.734 114.554 0.142 0.000 3.129 1507 T HA 0.069 4.419 4.350 -0.000 0.000 0.251 1507 T C 0.028 174.668 174.700 -0.100 0.000 1.117 1507 T CA -0.215 61.895 62.100 0.016 0.000 1.034 1507 T CB -0.208 68.647 68.868 -0.021 0.000 0.968 1507 T HN 0.185 nan 8.240 nan 0.000 0.526 1508 Y N 1.049 121.349 120.300 0.000 0.000 2.367 1508 Y HA 0.614 5.164 4.550 -0.000 0.000 0.342 1508 Y C 1.385 177.274 175.900 -0.018 0.000 0.979 1508 Y CA -0.790 57.218 58.100 -0.155 0.000 1.161 1508 Y CB 1.614 39.786 38.460 -0.480 0.000 1.155 1508 Y HN 0.145 nan 8.280 nan 0.000 0.503 1509 G N 1.977 110.776 108.800 -0.001 0.000 3.159 1509 G HA2 0.045 4.004 3.960 -0.000 0.000 0.232 1509 G HA3 0.045 4.004 3.960 -0.000 0.000 0.232 1509 G C 0.008 174.932 174.900 0.040 0.000 1.116 1509 G CA 0.019 45.169 45.100 0.083 0.000 0.767 1509 G HN 0.410 nan 8.290 nan 0.000 0.547 1510 Q N 0.133 119.819 119.800 -0.190 0.000 2.341 1510 Q HA 0.532 4.871 4.340 -0.000 0.000 0.268 1510 Q C -1.817 173.967 176.000 -0.359 0.000 1.013 1510 Q CA -0.553 55.119 55.803 -0.220 0.000 0.798 1510 Q CB 1.292 29.791 28.738 -0.399 0.000 1.253 1510 Q HN 0.304 nan 8.270 nan 0.000 0.457 1511 W N 1.820 123.052 121.300 -0.113 0.000 2.702 1511 W HA 0.697 5.357 4.660 -0.001 0.000 0.331 1511 W C 0.680 177.179 176.519 -0.033 0.000 1.049 1511 W CA -0.890 56.397 57.345 -0.098 0.000 1.230 1511 W CB 1.794 31.172 29.460 -0.138 0.000 1.408 1511 W HN 0.751 nan 8.180 nan 0.000 0.492 1512 G N 1.213 110.139 108.800 0.210 0.000 2.651 1512 G HA2 0.041 4.001 3.960 -0.000 0.000 0.260 1512 G HA3 0.041 4.001 3.960 -0.000 0.000 0.260 1512 G C 0.418 175.510 174.900 0.320 0.000 1.216 1512 G CA -0.223 44.989 45.100 0.187 0.000 0.913 1512 G HN 0.486 nan 8.290 nan 0.000 0.535 1513 Q N -0.470 119.468 119.800 0.230 0.000 2.424 1513 Q HA 0.200 4.540 4.340 -0.000 0.000 0.204 1513 Q C 1.148 177.287 176.000 0.233 0.000 0.933 1513 Q CA 0.918 56.862 55.803 0.235 0.000 0.929 1513 Q CB 0.292 29.113 28.738 0.137 0.000 1.037 1513 Q HN 1.148 nan 8.270 nan 0.000 0.511 1514 G N 0.630 109.493 108.800 0.105 0.000 2.784 1514 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 1514 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 1514 G C -0.661 174.179 174.900 -0.099 0.000 1.156 1514 G CA -0.361 44.569 45.100 -0.284 0.000 0.757 1514 G HN 0.073 nan 8.290 nan 0.000 0.642 1515 T N 0.714 115.224 114.554 -0.072 0.000 2.848 1515 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 1515 T C -0.136 174.580 174.700 0.027 0.000 0.995 1515 T CA -0.732 61.374 62.100 0.010 0.000 0.970 1515 T CB 2.184 71.084 68.868 0.053 0.000 0.976 1515 T HN 0.702 nan 8.240 nan 0.000 0.441 1516 Q N 1.350 121.162 119.800 0.021 0.000 2.314 1516 Q HA 0.551 4.891 4.340 -0.000 0.000 0.258 1516 Q C -0.964 175.072 176.000 0.059 0.000 0.954 1516 Q CA -0.146 55.686 55.803 0.049 0.000 0.890 1516 Q CB 0.956 29.712 28.738 0.030 0.000 1.210 1516 Q HN 0.589 nan 8.270 nan 0.000 0.410 1517 V N 2.931 122.915 119.914 0.117 0.000 2.482 1517 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 1517 V C -0.586 175.564 176.094 0.094 0.000 1.026 1517 V CA -0.627 61.708 62.300 0.058 0.000 0.856 1517 V CB 1.865 33.664 31.823 -0.039 0.000 1.001 1517 V HN 0.890 nan 8.190 nan 0.000 0.424 1518 T N 3.577 118.157 114.554 0.044 0.000 2.812 1518 T HA 0.736 5.085 4.350 -0.000 0.000 0.282 1518 T C -0.878 173.842 174.700 0.035 0.000 0.990 1518 T CA -0.539 61.591 62.100 0.050 0.000 0.960 1518 T CB 1.535 70.426 68.868 0.038 0.000 0.948 1518 T HN 0.287 nan 8.240 nan 0.000 0.438 1519 V N 4.130 124.072 119.914 0.048 0.000 2.370 1519 V HA 0.499 4.619 4.120 -0.000 0.000 0.283 1519 V C 0.556 176.668 176.094 0.030 0.000 1.023 1519 V CA -0.790 61.532 62.300 0.037 0.000 0.857 1519 V CB 1.484 33.339 31.823 0.053 0.000 0.985 1519 V HN 1.037 nan 8.190 nan 0.000 0.443 1520 S N 3.219 118.930 115.700 0.020 0.000 2.513 1520 S HA 0.384 4.853 4.470 -0.000 0.000 0.276 1520 S C 0.583 175.192 174.600 0.015 0.000 1.254 1520 S CA -0.536 57.673 58.200 0.016 0.000 1.053 1520 S CB 1.011 64.218 63.200 0.010 0.000 0.958 1520 S HN 1.002 nan 8.310 nan 0.000 0.491 1521 S N 3.807 119.515 115.700 0.014 0.000 2.572 1521 S HA 0.082 4.552 4.470 -0.000 0.000 0.267 1521 S C 1.448 176.053 174.600 0.008 0.000 1.361 1521 S CA -0.559 57.648 58.200 0.012 0.000 1.009 1521 S CB 0.381 63.587 63.200 0.010 0.000 0.888 1521 S HN 0.808 nan 8.310 nan 0.000 0.553 1522 R N 1.339 121.843 120.500 0.007 0.000 2.119 1522 R HA 0.093 4.433 4.340 -0.000 0.000 0.222 1522 R C 1.422 177.724 176.300 0.003 0.000 1.088 1522 R CA 1.011 57.114 56.100 0.004 0.000 0.984 1522 R CB -1.654 28.647 30.300 0.003 0.000 0.884 1522 R HN 0.659 nan 8.270 nan 0.000 0.447 1523 G N 0.899 109.701 108.800 0.004 0.000 3.048 1523 G HA2 0.273 4.232 3.960 -0.000 0.000 0.151 1523 G HA3 0.273 4.232 3.960 -0.000 0.000 0.151 1523 G C -0.291 174.611 174.900 0.003 0.000 1.803 1523 G CA -0.032 45.070 45.100 0.003 0.000 1.047 1523 G HN 0.279 nan 8.290 nan 0.000 0.513 1524 R N 0.000 120.502 120.500 0.004 0.000 2.786 1524 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1524 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1524 R CB 0.000 30.302 30.300 0.003 0.000 0.687 1524 R HN 0.000 nan 8.270 nan 0.000 0.535