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 2ftk_1_H DATA FIRST_RESID 1403 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LXMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1403 N HA 0.000 nan 4.740 nan 0.000 0.220 1403 N C 0.000 175.573 175.510 0.105 0.000 1.280 1403 N CA 0.000 53.086 53.050 0.060 0.000 0.885 1403 N CB 0.000 38.512 38.487 0.042 0.000 1.341 1404 E N 2.008 122.309 120.200 0.168 0.000 2.229 1404 E HA 0.264 4.614 4.350 0.000 0.000 0.283 1404 E C -0.776 175.929 176.600 0.175 0.000 1.030 1404 E CA -0.255 56.262 56.400 0.194 0.000 0.836 1404 E CB 1.293 31.166 29.700 0.289 0.000 1.068 1404 E HN 0.095 nan 8.360 nan 0.000 0.401 1405 K N 3.654 124.132 120.400 0.131 0.000 2.297 1405 K HA 0.364 4.684 4.320 0.000 0.000 0.286 1405 K C -0.299 176.337 176.600 0.059 0.000 1.053 1405 K CA -0.006 56.386 56.287 0.175 0.000 0.940 1405 K CB 0.858 33.542 32.500 0.306 0.000 1.019 1405 K HN 0.402 nan 8.250 nan 0.000 0.475 1406 I N 4.053 124.641 120.570 0.030 0.000 2.466 1406 I HA 0.177 4.347 4.170 0.000 0.000 0.289 1406 I C -1.136 175.006 176.117 0.041 0.000 1.026 1406 I CA -1.204 60.026 61.300 -0.118 0.000 1.078 1406 I CB 1.656 39.392 38.000 -0.440 0.000 1.249 1406 I HN 0.338 nan 8.210 nan 0.000 0.429 1407 L N 8.242 129.480 121.223 0.026 0.000 2.295 1407 L HA 0.565 4.905 4.340 0.000 0.000 0.285 1407 L C -0.739 176.154 176.870 0.038 0.000 1.035 1407 L CA -0.239 54.653 54.840 0.087 0.000 0.806 1407 L CB 1.021 43.106 42.059 0.045 0.000 1.214 1407 L HN 0.282 nan 8.230 nan 0.000 0.426 1408 I N 6.470 127.092 120.570 0.086 0.000 2.354 1408 I HA 0.381 4.551 4.170 0.000 0.000 0.292 1408 I C -0.544 175.622 176.117 0.081 0.000 0.989 1408 I CA -0.616 60.738 61.300 0.090 0.000 1.188 1408 I CB 1.496 39.578 38.000 0.136 0.000 1.342 1408 I HN 0.261 nan 8.210 nan 0.000 0.457 1409 V N 5.531 125.486 119.914 0.068 0.000 2.380 1409 V HA 0.487 4.607 4.120 0.000 0.000 0.286 1409 V C -0.591 175.542 176.094 0.066 0.000 1.015 1409 V CA -0.360 61.974 62.300 0.057 0.000 0.834 1409 V CB 1.930 33.776 31.823 0.037 0.000 1.009 1409 V HN 0.703 nan 8.190 nan 0.000 0.428 1410 D N 2.586 123.026 120.400 0.066 0.000 2.927 1410 D HA 0.187 4.827 4.640 0.000 0.000 0.219 1410 D C 0.261 176.592 176.300 0.052 0.000 1.248 1410 D CA -0.269 53.772 54.000 0.067 0.000 0.861 1410 D CB 2.825 43.677 40.800 0.086 0.000 1.677 1410 D HN 0.606 nan 8.370 nan 0.000 0.511 1411 D N 1.597 122.023 120.400 0.044 0.000 2.183 1411 D HA -0.176 4.464 4.640 0.000 0.000 0.203 1411 D C 0.651 176.971 176.300 0.033 0.000 0.969 1411 D CA 0.452 54.473 54.000 0.034 0.000 0.842 1411 D CB 0.218 41.035 40.800 0.028 0.000 0.957 1411 D HN 0.154 nan 8.370 nan 0.000 0.484 1412 Q N 1.452 121.273 119.800 0.036 0.000 2.301 1412 Q HA 0.064 4.404 4.340 0.000 0.000 0.262 1412 Q C 1.115 177.134 176.000 0.032 0.000 1.168 1412 Q CA -0.121 55.700 55.803 0.029 0.000 0.908 1412 Q CB 0.926 29.681 28.738 0.028 0.000 1.348 1412 Q HN 0.084 nan 8.270 nan 0.000 0.441 1413 S N 2.959 118.675 115.700 0.027 0.000 2.359 1413 S HA -0.205 4.266 4.470 0.000 0.000 0.222 1413 S C 1.755 176.371 174.600 0.026 0.000 1.038 1413 S CA 1.885 60.101 58.200 0.027 0.000 1.051 1413 S CB -0.670 62.542 63.200 0.021 0.000 0.944 1413 S HN 0.888 nan 8.310 nan 0.000 0.433 1414 G N 1.427 110.237 108.800 0.016 0.000 2.503 1414 G HA2 -0.206 3.754 3.960 0.000 0.000 0.221 1414 G HA3 -0.206 3.754 3.960 0.000 0.000 0.221 1414 G C 1.476 176.384 174.900 0.015 0.000 1.131 1414 G CA 1.178 46.283 45.100 0.009 0.000 0.756 1414 G HN 0.613 nan 8.290 nan 0.000 0.572 1415 I N -0.122 120.463 120.570 0.024 0.000 2.252 1415 I HA -0.136 4.034 4.170 0.000 0.000 0.245 1415 I C 3.079 179.239 176.117 0.072 0.000 1.102 1415 I CA 0.870 62.197 61.300 0.044 0.000 1.385 1415 I CB -0.224 37.812 38.000 0.060 0.000 1.064 1415 I HN 0.142 nan 8.210 nan 0.000 0.414 1416 R N 0.797 121.338 120.500 0.068 0.000 2.070 1416 R HA -0.133 4.207 4.340 0.000 0.000 0.233 1416 R C 2.336 178.675 176.300 0.065 0.000 1.137 1416 R CA 1.484 57.631 56.100 0.080 0.000 0.945 1416 R CB -0.451 29.890 30.300 0.070 0.000 0.845 1416 R HN 0.318 nan 8.270 nan 0.000 0.430 1417 I N 1.004 121.599 120.570 0.042 0.000 2.151 1417 I HA -0.320 3.850 4.170 0.000 0.000 0.243 1417 I C 2.485 178.610 176.117 0.014 0.000 1.080 1417 I CA 0.981 62.297 61.300 0.026 0.000 1.339 1417 I CB -0.418 37.592 38.000 0.016 0.000 1.039 1417 I HN 0.150 nan 8.210 nan 0.000 0.409 1418 L N 1.087 122.317 121.223 0.012 0.000 1.956 1418 L HA -0.228 4.112 4.340 0.000 0.000 0.216 1418 L C 2.383 179.234 176.870 -0.032 0.000 1.073 1418 L CA 1.993 56.828 54.840 -0.009 0.000 0.762 1418 L CB -0.673 41.385 42.059 -0.001 0.000 0.889 1418 L HN 0.116 nan 8.230 nan 0.000 0.433 1419 L N -0.424 120.804 121.223 0.009 0.000 2.042 1419 L HA -0.245 4.095 4.340 0.000 0.000 0.210 1419 L C 2.404 179.237 176.870 -0.063 0.000 1.076 1419 L CA 1.787 56.600 54.840 -0.044 0.000 0.749 1419 L CB -0.845 41.321 42.059 0.177 0.000 0.893 1419 L HN 0.494 nan 8.230 nan 0.000 0.432 1420 N N 0.312 119.048 118.700 0.060 0.000 2.069 1420 N HA -0.272 4.468 4.740 0.000 0.000 0.191 1420 N C 1.802 177.324 175.510 0.020 0.000 1.031 1420 N CA 1.292 54.396 53.050 0.090 0.000 0.852 1420 N CB -0.011 38.517 38.487 0.068 0.000 1.018 1420 N HN 0.252 nan 8.380 nan 0.000 0.423 1421 E N -0.737 119.447 120.200 -0.027 0.000 2.516 1421 E HA -0.061 4.289 4.350 0.000 0.000 0.199 1421 E C 1.026 177.570 176.600 -0.094 0.000 1.069 1421 E CA 0.187 56.561 56.400 -0.043 0.000 0.876 1421 E CB 0.272 29.950 29.700 -0.037 0.000 0.843 1421 E HN 0.260 nan 8.360 nan 0.000 0.530 1422 V N -0.200 119.590 119.914 -0.207 0.000 2.436 1422 V HA -0.106 4.014 4.120 0.000 0.000 0.240 1422 V C 1.369 177.275 176.094 -0.313 0.000 1.040 1422 V CA 0.945 63.026 62.300 -0.365 0.000 1.052 1422 V CB -0.361 31.045 31.823 -0.695 0.000 0.707 1422 V HN 0.250 nan 8.190 nan 0.000 0.469 1423 F N 1.060 121.062 119.950 0.087 0.000 2.771 1423 F HA 0.069 4.596 4.527 0.000 0.000 0.299 1423 F C 1.931 177.836 175.800 0.175 0.000 1.177 1423 F CA 0.534 58.654 58.000 0.200 0.000 1.450 1423 F CB -1.250 37.839 39.000 0.149 0.000 1.114 1423 F HN 0.231 nan 8.300 nan 0.000 0.587 1424 N N 0.194 118.991 118.700 0.161 0.000 2.368 1424 N HA -0.072 4.668 4.740 0.000 0.000 0.176 1424 N C 1.586 177.115 175.510 0.032 0.000 1.021 1424 N CA 0.284 53.385 53.050 0.085 0.000 0.888 1424 N CB 0.018 38.526 38.487 0.035 0.000 0.995 1424 N HN 0.240 nan 8.380 nan 0.000 0.437 1425 K N 0.797 121.205 120.400 0.015 0.000 2.362 1425 K HA -0.019 4.301 4.320 0.000 0.000 0.200 1425 K C 0.518 177.108 176.600 -0.018 0.000 1.046 1425 K CA 0.744 57.024 56.287 -0.011 0.000 0.952 1425 K CB 0.249 32.734 32.500 -0.025 0.000 0.753 1425 K HN 0.141 nan 8.250 nan 0.000 0.466 1426 E N -0.184 120.021 120.200 0.008 0.000 2.451 1426 E HA 0.065 4.415 4.350 0.000 0.000 0.194 1426 E C 0.541 176.944 176.600 -0.328 0.000 1.027 1426 E CA 0.023 56.363 56.400 -0.099 0.000 0.914 1426 E CB 0.725 30.468 29.700 0.070 0.000 1.054 1426 E HN 0.386 nan 8.360 nan 0.000 0.461 1427 G N 1.553 110.255 108.800 -0.164 0.000 2.283 1427 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 1427 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 1427 G C -0.226 174.561 174.900 -0.188 0.000 1.029 1427 G CA 0.489 45.489 45.100 -0.167 0.000 0.840 1427 G HN 0.191 nan 8.290 nan 0.000 0.505 1428 Y N -0.972 119.351 120.300 0.039 0.000 2.403 1428 Y HA 0.548 5.098 4.550 0.000 0.000 0.323 1428 Y C 0.884 176.766 175.900 -0.030 0.000 1.226 1428 Y CA -0.983 57.128 58.100 0.019 0.000 1.235 1428 Y CB 1.104 39.594 38.460 0.050 0.000 1.248 1428 Y HN 0.184 nan 8.280 nan 0.000 0.489 1429 Q N 1.901 121.777 119.800 0.127 0.000 2.406 1429 Q HA 0.249 4.589 4.340 0.000 0.000 0.242 1429 Q C -0.803 175.049 176.000 -0.247 0.000 1.036 1429 Q CA -0.567 55.178 55.803 -0.096 0.000 0.904 1429 Q CB 0.423 29.121 28.738 -0.065 0.000 1.244 1429 Q HN 0.799 nan 8.270 nan 0.000 0.478 1430 T N 0.456 114.840 114.554 -0.283 0.000 2.882 1430 T HA 0.604 4.954 4.350 0.000 0.000 0.287 1430 T C -0.395 174.003 174.700 -0.503 0.000 0.992 1430 T CA -0.418 61.541 62.100 -0.236 0.000 1.076 1430 T CB 0.639 69.504 68.868 -0.005 0.000 0.961 1430 T HN 0.246 nan 8.240 nan 0.000 0.490 1431 F N 0.729 120.703 119.950 0.040 0.000 2.603 1431 F HA 0.591 5.118 4.527 0.000 0.000 0.317 1431 F C -0.145 175.674 175.800 0.033 0.000 1.066 1431 F CA -0.863 57.155 58.000 0.029 0.000 0.941 1431 F CB 2.514 41.520 39.000 0.010 0.000 1.291 1431 F HN 0.760 nan 8.300 nan 0.000 0.472 1432 Q N 1.288 121.232 119.800 0.240 0.000 2.320 1432 Q HA 0.865 5.205 4.340 0.000 0.000 0.272 1432 Q C -1.917 174.147 176.000 0.108 0.000 1.023 1432 Q CA -1.290 54.600 55.803 0.145 0.000 0.855 1432 Q CB 2.454 31.259 28.738 0.112 0.000 1.367 1432 Q HN 0.762 nan 8.270 nan 0.000 0.406 1433 A N 1.157 124.025 122.820 0.080 0.000 2.365 1433 A HA 0.827 5.147 4.320 0.000 0.000 0.318 1433 A C 0.138 177.751 177.584 0.048 0.000 1.091 1433 A CA -0.227 51.843 52.037 0.054 0.000 0.763 1433 A CB 1.605 20.626 19.000 0.036 0.000 1.248 1433 A HN 0.973 nan 8.150 nan 0.000 0.442 1434 A N 1.767 124.611 122.820 0.040 0.000 2.147 1434 A HA 0.339 4.659 4.320 0.000 0.000 0.211 1434 A C 0.628 178.230 177.584 0.029 0.000 1.160 1434 A CA 1.159 53.217 52.037 0.036 0.000 0.781 1434 A CB -0.453 18.566 19.000 0.032 0.000 0.842 1434 A HN 1.188 nan 8.150 nan 0.000 0.475 1435 N N -4.223 114.492 118.700 0.024 0.000 2.732 1435 N HA 0.462 5.202 4.740 0.000 0.000 0.259 1435 N C 0.951 176.469 175.510 0.013 0.000 1.402 1435 N CA -0.051 53.010 53.050 0.018 0.000 0.829 1435 N CB 0.337 38.833 38.487 0.015 0.000 1.495 1435 N HN -0.063 nan 8.380 nan 0.000 0.511 1436 G N 0.403 109.209 108.800 0.010 0.000 2.672 1436 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 1436 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 1436 G C 1.079 175.978 174.900 -0.001 0.000 1.238 1436 G CA 1.471 46.574 45.100 0.004 0.000 0.791 1436 G HN 0.498 nan 8.290 nan 0.000 0.606 1437 L N -0.045 121.178 121.223 -0.001 0.000 2.013 1437 L HA -0.221 4.119 4.340 0.000 0.000 0.212 1437 L C 3.227 180.093 176.870 -0.007 0.000 1.073 1437 L CA 1.794 56.631 54.840 -0.005 0.000 0.753 1437 L CB -0.697 41.360 42.059 -0.003 0.000 0.890 1437 L HN 0.361 nan 8.230 nan 0.000 0.432 1438 Q N -0.403 119.397 119.800 -0.001 0.000 2.135 1438 Q HA -0.235 4.106 4.340 0.000 0.000 0.204 1438 Q C 2.399 178.394 176.000 -0.008 0.000 0.981 1438 Q CA 1.698 57.501 55.803 -0.000 0.000 0.856 1438 Q CB -0.269 28.476 28.738 0.011 0.000 0.902 1438 Q HN 0.605 nan 8.270 nan 0.000 0.425 1439 A N 1.064 123.881 122.820 -0.006 0.000 1.841 1439 A HA -0.156 4.164 4.320 0.000 0.000 0.214 1439 A C 2.095 179.659 177.584 -0.032 0.000 1.195 1439 A CA 1.049 53.078 52.037 -0.014 0.000 0.611 1439 A CB -0.856 18.141 19.000 -0.004 0.000 0.835 1439 A HN 0.295 nan 8.150 nan 0.000 0.443 1440 L N -0.243 120.964 121.223 -0.027 0.000 2.089 1440 L HA -0.284 4.056 4.340 0.000 0.000 0.213 1440 L C 2.117 178.961 176.870 -0.044 0.000 1.079 1440 L CA 1.635 56.455 54.840 -0.033 0.000 0.758 1440 L CB -0.728 41.317 42.059 -0.024 0.000 0.891 1440 L HN 0.399 nan 8.230 nan 0.000 0.433 1441 D N 0.112 120.486 120.400 -0.043 0.000 2.091 1441 D HA -0.119 4.521 4.640 0.000 0.000 0.199 1441 D C 2.291 178.540 176.300 -0.084 0.000 0.980 1441 D CA 1.219 55.188 54.000 -0.052 0.000 0.831 1441 D CB -0.125 40.652 40.800 -0.039 0.000 0.987 1441 D HN 0.306 nan 8.370 nan 0.000 0.460 1442 I N 0.838 121.348 120.570 -0.099 0.000 2.335 1442 I HA -0.229 3.941 4.170 0.000 0.000 0.251 1442 I C 2.360 178.353 176.117 -0.206 0.000 1.129 1442 I CA 0.554 61.745 61.300 -0.182 0.000 1.402 1442 I CB -0.074 37.824 38.000 -0.170 0.000 1.069 1442 I HN -0.106 nan 8.210 nan 0.000 0.424 1443 V N 0.248 120.084 119.914 -0.130 0.000 2.323 1443 V HA -0.231 3.889 4.120 0.000 0.000 0.244 1443 V C 2.444 178.477 176.094 -0.101 0.000 1.041 1443 V CA 2.258 64.490 62.300 -0.112 0.000 1.025 1443 V CB -0.745 31.034 31.823 -0.073 0.000 0.656 1443 V HN 0.436 nan 8.190 nan 0.000 0.451 1444 T N -0.163 114.342 114.554 -0.083 0.000 2.569 1444 T HA -0.286 4.064 4.350 0.000 0.000 0.263 1444 T C 1.921 176.574 174.700 -0.080 0.000 1.074 1444 T CA 2.201 64.260 62.100 -0.067 0.000 1.176 1444 T CB -0.203 68.633 68.868 -0.053 0.000 0.863 1444 T HN 0.387 nan 8.240 nan 0.000 0.410 1445 K N 0.516 120.859 120.400 -0.096 0.000 1.965 1445 K HA -0.120 4.200 4.320 0.000 0.000 0.214 1445 K C 2.413 178.933 176.600 -0.134 0.000 1.046 1445 K CA 1.382 57.608 56.287 -0.102 0.000 0.944 1445 K CB -0.038 32.400 32.500 -0.103 0.000 0.726 1445 K HN 0.106 nan 8.250 nan 0.000 0.441 1446 E N 0.650 120.711 120.200 -0.231 0.000 2.268 1446 E HA -0.084 4.266 4.350 0.000 0.000 0.195 1446 E C -0.131 176.360 176.600 -0.183 0.000 0.995 1446 E CA 0.320 56.544 56.400 -0.293 0.000 0.836 1446 E CB 0.032 29.287 29.700 -0.741 0.000 0.763 1446 E HN 0.210 nan 8.360 nan 0.000 0.491 1447 R N 0.737 121.147 120.500 -0.150 0.000 2.992 1447 R HA -0.127 4.213 4.340 0.000 0.000 0.263 1447 R C -2.362 173.898 176.300 -0.066 0.000 0.902 1447 R CA 0.365 56.412 56.100 -0.088 0.000 0.667 1447 R CB -1.765 28.503 30.300 -0.055 0.000 1.504 1447 R HN 0.239 nan 8.270 nan 0.000 0.489 1448 P HA 0.103 nan 4.420 nan 0.000 0.274 1448 P C 0.250 177.539 177.300 -0.020 0.000 1.237 1448 P CA -0.329 62.760 63.100 -0.018 0.000 0.793 1448 P CB 0.746 32.435 31.700 -0.017 0.000 0.977 1449 D N 0.222 120.617 120.400 -0.009 0.000 2.106 1449 D HA 0.009 4.649 4.640 0.000 0.000 0.203 1449 D C 0.599 176.862 176.300 -0.062 0.000 0.977 1449 D CA 1.401 55.385 54.000 -0.027 0.000 0.844 1449 D CB -0.261 40.528 40.800 -0.018 0.000 1.002 1449 D HN 0.195 nan 8.370 nan 0.000 0.461 1450 L N 0.042 121.202 121.223 -0.104 0.000 2.333 1450 L HA 0.486 4.826 4.340 0.000 0.000 0.269 1450 L C -1.233 175.552 176.870 -0.141 0.000 1.010 1450 L CA -0.750 54.003 54.840 -0.145 0.000 0.818 1450 L CB 2.324 44.249 42.059 -0.223 0.000 1.306 1450 L HN -0.255 nan 8.230 nan 0.000 0.430 1451 V N 4.494 124.328 119.914 -0.133 0.000 2.623 1451 V HA 0.411 4.531 4.120 0.000 0.000 0.304 1451 V C -1.013 175.024 176.094 -0.095 0.000 1.054 1451 V CA -0.541 61.700 62.300 -0.098 0.000 0.882 1451 V CB 1.736 33.520 31.823 -0.066 0.000 1.002 1451 V HN 0.468 nan 8.190 nan 0.000 0.424 1452 L N 5.777 126.957 121.223 -0.072 0.000 2.255 1452 L HA 0.548 4.888 4.340 0.000 0.000 0.289 1452 L C -0.247 176.633 176.870 0.016 0.000 1.046 1452 L CA 0.323 55.146 54.840 -0.028 0.000 0.816 1452 L CB 1.019 43.077 42.059 -0.002 0.000 1.197 1452 L HN 0.532 nan 8.230 nan 0.000 0.427 1456 K N 2.609 123.031 120.400 0.036 0.000 2.244 1456 K HA 0.664 4.984 4.320 0.000 0.000 0.263 1456 K C -0.621 175.996 176.600 0.029 0.000 1.103 1456 K CA 0.150 56.454 56.287 0.028 0.000 0.966 1456 K CB 0.464 32.980 32.500 0.028 0.000 1.429 1456 K HN 0.378 nan 8.250 nan 0.000 0.434 1457 I N 4.496 125.081 120.570 0.024 0.000 2.509 1457 I HA 0.279 4.449 4.170 0.000 0.000 0.293 1457 I C -2.081 174.047 176.117 0.017 0.000 1.020 1457 I CA -2.438 58.876 61.300 0.023 0.000 1.088 1457 I CB 2.357 40.372 38.000 0.024 0.000 1.267 1457 I HN 0.217 nan 8.210 nan 0.000 0.430 1458 P HA 0.195 nan 4.420 nan 0.000 0.276 1458 P C 0.527 177.834 177.300 0.010 0.000 1.235 1458 P CA 0.596 63.703 63.100 0.012 0.000 0.772 1458 P CB 1.466 33.173 31.700 0.012 0.000 0.871 1459 G N 3.541 112.346 108.800 0.008 0.000 4.391 1459 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 1459 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 1459 G C -0.200 174.703 174.900 0.005 0.000 1.547 1459 G CA 0.142 45.246 45.100 0.006 0.000 1.103 1459 G HN 0.659 nan 8.290 nan 0.000 0.637 1460 M N 3.067 122.671 119.600 0.006 0.000 2.053 1460 M HA 0.469 4.949 4.480 0.000 0.000 0.297 1460 M C -0.663 175.641 176.300 0.007 0.000 0.921 1460 M CA -0.658 54.645 55.300 0.005 0.000 0.918 1460 M CB 1.000 33.602 32.600 0.003 0.000 1.499 1460 M HN 0.583 nan 8.290 nan 0.000 0.422 1461 D N 3.003 123.407 120.400 0.007 0.000 2.360 1461 D HA 0.267 4.907 4.640 0.000 0.000 0.242 1461 D C 1.278 177.584 176.300 0.009 0.000 1.184 1461 D CA -0.095 53.911 54.000 0.009 0.000 0.930 1461 D CB 0.522 41.327 40.800 0.008 0.000 1.161 1461 D HN 0.625 nan 8.370 nan 0.000 0.447 1462 G N 0.454 109.262 108.800 0.014 0.000 2.556 1462 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 1462 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 1462 G C 1.414 176.318 174.900 0.007 0.000 1.156 1462 G CA 0.838 45.946 45.100 0.014 0.000 0.766 1462 G HN 0.540 nan 8.290 nan 0.000 0.583 1463 I N 1.083 121.656 120.570 0.005 0.000 2.264 1463 I HA -0.125 4.045 4.170 0.000 0.000 0.248 1463 I C 2.590 178.705 176.117 -0.003 0.000 1.111 1463 I CA 1.607 62.907 61.300 0.000 0.000 1.382 1463 I CB -0.852 37.147 38.000 -0.002 0.000 1.060 1463 I HN 0.247 nan 8.210 nan 0.000 0.418 1464 E N 1.379 121.578 120.200 -0.002 0.000 2.047 1464 E HA -0.196 4.154 4.350 0.000 0.000 0.191 1464 E C 2.191 178.788 176.600 -0.005 0.000 0.987 1464 E CA 1.333 57.730 56.400 -0.004 0.000 0.799 1464 E CB -0.462 29.237 29.700 -0.002 0.000 0.752 1464 E HN 0.567 nan 8.360 nan 0.000 0.449 1465 I N -0.500 120.068 120.570 -0.004 0.000 2.439 1465 I HA -0.113 4.058 4.170 0.000 0.000 0.251 1465 I C 2.023 178.134 176.117 -0.012 0.000 1.139 1465 I CA 0.819 62.114 61.300 -0.007 0.000 1.438 1465 I CB -0.079 37.919 38.000 -0.004 0.000 1.085 1465 I HN 0.196 nan 8.210 nan 0.000 0.427 1466 L N 1.443 122.660 121.223 -0.011 0.000 2.141 1466 L HA -0.194 4.147 4.340 0.000 0.000 0.209 1466 L C 2.380 179.239 176.870 -0.019 0.000 1.094 1466 L CA 1.897 56.727 54.840 -0.017 0.000 0.763 1466 L CB -0.733 41.318 42.059 -0.014 0.000 0.908 1466 L HN 0.407 nan 8.230 nan 0.000 0.437 1467 K N -0.362 120.029 120.400 -0.014 0.000 2.057 1467 K HA -0.153 4.167 4.320 0.000 0.000 0.206 1467 K C 2.235 178.825 176.600 -0.016 0.000 1.050 1467 K CA 0.984 57.262 56.287 -0.014 0.000 0.935 1467 K CB 0.053 32.546 32.500 -0.011 0.000 0.715 1467 K HN 0.265 nan 8.250 nan 0.000 0.439 1468 R N -0.075 120.416 120.500 -0.015 0.000 2.073 1468 R HA -0.007 4.333 4.340 0.000 0.000 0.229 1468 R C 2.345 178.632 176.300 -0.021 0.000 1.120 1468 R CA 1.489 57.579 56.100 -0.016 0.000 0.967 1468 R CB -0.188 30.103 30.300 -0.015 0.000 0.862 1468 R HN 0.263 nan 8.270 nan 0.000 0.436 1469 M N 0.528 120.113 119.600 -0.023 0.000 2.202 1469 M HA -0.185 4.295 4.480 0.000 0.000 0.262 1469 M C 2.001 178.283 176.300 -0.029 0.000 1.063 1469 M CA 1.480 56.763 55.300 -0.029 0.000 1.097 1469 M CB -0.087 32.493 32.600 -0.033 0.000 1.382 1469 M HN -0.104 nan 8.290 nan 0.000 0.413 1470 K N 0.126 120.510 120.400 -0.027 0.000 2.057 1470 K HA -0.076 4.244 4.320 0.000 0.000 0.207 1470 K C 1.955 178.541 176.600 -0.023 0.000 1.049 1470 K CA 1.198 57.469 56.287 -0.026 0.000 0.931 1470 K CB -0.812 31.674 32.500 -0.023 0.000 0.714 1470 K HN 0.252 nan 8.250 nan 0.000 0.440 1471 V N 1.897 121.799 119.914 -0.020 0.000 2.332 1471 V HA -0.253 3.867 4.120 0.000 0.000 0.248 1471 V C 2.362 178.444 176.094 -0.020 0.000 1.055 1471 V CA 1.624 63.913 62.300 -0.018 0.000 1.038 1471 V CB -0.435 31.378 31.823 -0.016 0.000 0.651 1471 V HN 0.196 nan 8.190 nan 0.000 0.450 1472 I N -0.049 120.507 120.570 -0.023 0.000 2.133 1472 I HA -0.085 4.085 4.170 0.000 0.000 0.238 1472 I C 0.988 177.090 176.117 -0.026 0.000 1.074 1472 I CA 1.561 62.846 61.300 -0.026 0.000 1.342 1472 I CB -0.039 37.942 38.000 -0.031 0.000 1.053 1472 I HN 0.350 nan 8.210 nan 0.000 0.404 1473 D N 0.247 120.630 120.400 -0.028 0.000 2.375 1473 D HA 0.134 4.774 4.640 0.000 0.000 0.259 1473 D C 0.628 176.912 176.300 -0.027 0.000 1.235 1473 D CA -0.233 53.751 54.000 -0.028 0.000 0.924 1473 D CB 0.801 41.581 40.800 -0.032 0.000 1.143 1473 D HN 0.115 nan 8.370 nan 0.000 0.529 1474 E N 1.679 121.865 120.200 -0.023 0.000 2.171 1474 E HA -0.189 4.161 4.350 0.000 0.000 0.197 1474 E C 0.393 176.978 176.600 -0.024 0.000 0.997 1474 E CA 0.932 57.319 56.400 -0.022 0.000 0.810 1474 E CB -0.035 29.654 29.700 -0.018 0.000 0.738 1474 E HN 0.573 nan 8.360 nan 0.000 0.467 1475 N N 0.799 119.485 118.700 -0.023 0.000 2.389 1475 N HA 0.090 4.830 4.740 0.000 0.000 0.237 1475 N C -0.396 175.096 175.510 -0.031 0.000 1.148 1475 N CA -0.462 52.574 53.050 -0.023 0.000 0.854 1475 N CB 0.225 38.702 38.487 -0.016 0.000 1.115 1475 N HN 0.051 nan 8.380 nan 0.000 0.492 1476 I N 1.759 122.307 120.570 -0.038 0.000 2.452 1476 I HA -0.003 4.168 4.170 0.000 0.000 0.287 1476 I C 0.057 176.136 176.117 -0.064 0.000 1.079 1476 I CA -0.478 60.793 61.300 -0.048 0.000 1.387 1476 I CB 0.161 38.133 38.000 -0.048 0.000 1.404 1476 I HN 0.006 nan 8.210 nan 0.000 0.522 1477 R N 6.044 126.501 120.500 -0.071 0.000 2.242 1477 R HA 0.475 4.816 4.340 0.000 0.000 0.334 1477 R C -1.126 175.095 176.300 -0.132 0.000 1.071 1477 R CA -0.411 55.628 56.100 -0.102 0.000 0.922 1477 R CB 0.561 30.811 30.300 -0.085 0.000 1.023 1477 R HN 0.413 nan 8.270 nan 0.000 0.458 1478 V N 5.790 125.608 119.914 -0.160 0.000 2.487 1478 V HA 0.401 4.521 4.120 0.000 0.000 0.298 1478 V C -0.041 175.924 176.094 -0.215 0.000 1.028 1478 V CA -0.710 61.498 62.300 -0.153 0.000 0.860 1478 V CB 1.998 33.759 31.823 -0.105 0.000 0.991 1478 V HN 0.650 nan 8.190 nan 0.000 0.427 1479 I N 6.165 126.622 120.570 -0.188 0.000 2.354 1479 I HA 0.469 4.639 4.170 0.000 0.000 0.286 1479 I C 0.147 176.221 176.117 -0.072 0.000 1.007 1479 I CA -0.447 60.736 61.300 -0.194 0.000 1.167 1479 I CB 1.416 39.339 38.000 -0.129 0.000 1.320 1479 I HN 0.634 nan 8.210 nan 0.000 0.458 1480 I N 5.435 125.973 120.570 -0.053 0.000 2.713 1480 I HA 0.612 4.782 4.170 0.000 0.000 0.300 1480 I C -0.255 175.939 176.117 0.129 0.000 1.009 1480 I CA -0.502 60.826 61.300 0.048 0.000 1.305 1480 I CB 1.481 39.532 38.000 0.086 0.000 1.430 1480 I HN 0.643 nan 8.210 nan 0.000 0.546 1481 M N 4.327 124.023 119.600 0.160 0.000 2.433 1481 M HA 0.751 5.231 4.480 0.000 0.000 0.290 1481 M C -0.828 175.599 176.300 0.212 0.000 1.173 1481 M CA -0.278 55.171 55.300 0.249 0.000 0.905 1481 M CB 2.211 34.991 32.600 0.300 0.000 1.692 1481 M HN 0.860 nan 8.290 nan 0.000 0.462 1482 T N 0.797 115.484 114.554 0.223 0.000 2.658 1482 T HA 0.742 5.092 4.350 0.000 0.000 0.305 1482 T C -1.692 173.099 174.700 0.152 0.000 1.551 1482 T CA 0.035 62.225 62.100 0.151 0.000 0.985 1482 T CB 1.336 70.257 68.868 0.089 0.000 1.731 1482 T HN 1.159 nan 8.240 nan 0.000 0.486 1483 A N 0.839 123.723 122.820 0.106 0.000 2.302 1483 A HA 0.651 4.971 4.320 0.000 0.000 0.285 1483 A C -0.554 177.104 177.584 0.123 0.000 1.105 1483 A CA -0.380 51.727 52.037 0.118 0.000 0.816 1483 A CB -0.081 18.972 19.000 0.088 0.000 1.067 1483 A HN 0.849 nan 8.150 nan 0.000 0.489 1484 Y N 0.873 121.198 120.300 0.042 0.000 2.652 1484 Y HA 0.311 4.862 4.550 0.000 0.000 0.344 1484 Y C 1.376 177.284 175.900 0.013 0.000 1.254 1484 Y CA 1.508 59.624 58.100 0.027 0.000 1.480 1484 Y CB 0.447 38.923 38.460 0.028 0.000 1.345 1484 Y HN 1.529 nan 8.280 nan 0.000 0.617 1485 G N 3.678 112.234 108.800 -0.407 0.000 2.142 1485 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 1485 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 1485 G C -0.081 174.744 174.900 -0.126 0.000 1.015 1485 G CA 0.170 45.170 45.100 -0.167 0.000 0.716 1485 G HN 0.635 nan 8.290 nan 0.000 0.508 1486 E N -0.461 119.634 120.200 -0.176 0.000 3.858 1486 E HA 0.518 4.868 4.350 0.000 0.000 0.208 1486 E C 1.840 178.349 176.600 -0.152 0.000 1.041 1486 E CA -0.471 55.862 56.400 -0.111 0.000 1.368 1486 E CB -0.047 29.614 29.700 -0.065 0.000 1.176 1486 E HN 0.218 nan 8.360 nan 0.000 0.448 1487 L N 0.293 121.404 121.223 -0.187 0.000 2.187 1487 L HA -0.201 4.139 4.340 0.000 0.000 0.213 1487 L C 1.544 178.335 176.870 -0.130 0.000 1.100 1487 L CA 1.487 56.216 54.840 -0.186 0.000 0.765 1487 L CB -0.341 41.615 42.059 -0.172 0.000 0.904 1487 L HN 0.317 nan 8.230 nan 0.000 0.437 1488 D N -0.267 120.077 120.400 -0.094 0.000 2.088 1488 D HA -0.192 4.448 4.640 0.000 0.000 0.196 1488 D C 2.278 178.540 176.300 -0.063 0.000 0.983 1488 D CA 1.545 55.506 54.000 -0.066 0.000 0.846 1488 D CB -0.290 40.483 40.800 -0.046 0.000 0.992 1488 D HN 0.313 nan 8.370 nan 0.000 0.448 1489 M N 0.472 120.040 119.600 -0.054 0.000 2.144 1489 M HA -0.140 4.340 4.480 0.000 0.000 0.260 1489 M C 2.434 178.704 176.300 -0.051 0.000 1.067 1489 M CA 1.129 56.406 55.300 -0.039 0.000 1.095 1489 M CB -0.307 32.279 32.600 -0.023 0.000 1.365 1489 M HN 0.012 nan 8.290 nan 0.000 0.406 1490 I N -0.319 120.186 120.570 -0.108 0.000 2.361 1490 I HA -0.288 3.882 4.170 0.000 0.000 0.251 1490 I C 2.610 178.610 176.117 -0.195 0.000 1.133 1490 I CA 1.182 62.356 61.300 -0.209 0.000 1.413 1490 I CB -0.414 37.376 38.000 -0.351 0.000 1.073 1490 I HN 0.349 nan 8.210 nan 0.000 0.424 1491 Q N 0.998 120.721 119.800 -0.129 0.000 2.062 1491 Q HA -0.162 4.178 4.340 0.000 0.000 0.196 1491 Q C 2.113 178.097 176.000 -0.026 0.000 0.967 1491 Q CA 1.454 57.211 55.803 -0.077 0.000 0.832 1491 Q CB -0.152 28.543 28.738 -0.071 0.000 0.899 1491 Q HN 0.263 nan 8.270 nan 0.000 0.442 1492 E N -0.035 120.149 120.200 -0.026 0.000 2.058 1492 E HA -0.179 4.171 4.350 0.000 0.000 0.194 1492 E C 1.959 178.561 176.600 0.005 0.000 0.997 1492 E CA 1.637 58.030 56.400 -0.011 0.000 0.801 1492 E CB -0.200 29.491 29.700 -0.014 0.000 0.746 1492 E HN 0.524 nan 8.360 nan 0.000 0.450 1493 S N 0.383 116.095 115.700 0.019 0.000 2.399 1493 S HA -0.153 4.317 4.470 0.000 0.000 0.231 1493 S C 1.911 176.543 174.600 0.053 0.000 1.022 1493 S CA 1.360 59.584 58.200 0.039 0.000 0.983 1493 S CB -0.056 63.190 63.200 0.075 0.000 0.803 1493 S HN -0.038 nan 8.310 nan 0.000 0.480 1494 K N 1.595 122.054 120.400 0.099 0.000 2.057 1494 K HA 0.042 4.362 4.320 0.000 0.000 0.206 1494 K C 2.064 178.681 176.600 0.028 0.000 1.050 1494 K CA 1.703 58.052 56.287 0.103 0.000 0.935 1494 K CB -0.456 32.139 32.500 0.157 0.000 0.715 1494 K HN 0.676 nan 8.250 nan 0.000 0.439 1495 E N -0.160 120.050 120.200 0.017 0.000 2.204 1495 E HA -0.097 4.253 4.350 0.000 0.000 0.194 1495 E C 1.666 178.263 176.600 -0.005 0.000 0.989 1495 E CA 0.735 57.136 56.400 0.003 0.000 0.824 1495 E CB -0.032 29.667 29.700 -0.001 0.000 0.756 1495 E HN 0.218 nan 8.360 nan 0.000 0.477 1496 L N -0.339 120.880 121.223 -0.006 0.000 2.492 1496 L HA 0.103 4.443 4.340 0.000 0.000 0.223 1496 L C 1.052 177.908 176.870 -0.023 0.000 1.132 1496 L CA 0.486 55.318 54.840 -0.013 0.000 0.850 1496 L CB 0.203 42.255 42.059 -0.012 0.000 0.966 1496 L HN 0.318 nan 8.230 nan 0.000 0.454 1497 G N 0.042 108.825 108.800 -0.030 0.000 2.245 1497 G HA2 -0.057 3.903 3.960 0.000 0.000 0.130 1497 G HA3 -0.057 3.903 3.960 0.000 0.000 0.130 1497 G C -0.027 174.824 174.900 -0.081 0.000 1.040 1497 G CA -0.283 44.789 45.100 -0.048 0.000 0.713 1497 G HN 0.328 nan 8.290 nan 0.000 0.488 1498 A N 0.288 123.051 122.820 -0.096 0.000 2.260 1498 A HA 0.770 5.090 4.320 0.000 0.000 0.308 1498 A C 1.484 178.899 177.584 -0.283 0.000 1.254 1498 A CA -0.240 51.694 52.037 -0.171 0.000 0.874 1498 A CB 0.507 19.428 19.000 -0.133 0.000 1.153 1498 A HN 0.679 nan 8.150 nan 0.000 0.527 1499 L N 2.000 123.006 121.223 -0.361 0.000 1.976 1499 L HA -0.128 4.212 4.340 0.000 0.000 0.223 1499 L C 1.778 178.318 176.870 -0.549 0.000 1.081 1499 L CA 2.803 57.342 54.840 -0.503 0.000 0.784 1499 L CB -1.036 40.453 42.059 -0.950 0.000 0.896 1499 L HN 0.871 nan 8.230 nan 0.000 0.438 1500 T N -3.812 110.314 114.554 -0.715 0.000 2.606 1500 T HA 0.589 4.939 4.350 0.000 0.000 0.289 1500 T C -1.799 172.251 174.700 -1.083 0.000 1.113 1500 T CA -0.617 60.978 62.100 -0.842 0.000 1.106 1500 T CB 0.825 69.409 68.868 -0.473 0.000 1.611 1500 T HN 0.383 nan 8.240 nan 0.000 0.471 1501 H N -1.118 117.756 119.070 -0.326 0.000 3.046 1501 H HA 0.694 5.250 4.556 0.000 0.000 0.361 1501 H C -1.763 173.328 175.328 -0.395 0.000 1.235 1501 H CA -0.637 55.271 56.048 -0.235 0.000 1.146 1501 H CB 0.736 30.429 29.762 -0.115 0.000 1.859 1501 H HN 0.414 nan 8.280 nan 0.000 0.548 1502 F N 0.573 120.614 119.950 0.151 0.000 2.547 1502 F HA 0.669 5.196 4.527 0.000 0.000 0.316 1502 F C -0.114 175.838 175.800 0.253 0.000 1.121 1502 F CA -0.782 57.310 58.000 0.153 0.000 0.911 1502 F CB 2.014 41.005 39.000 -0.016 0.000 1.179 1502 F HN 0.793 nan 8.300 nan 0.000 0.443 1503 A N 4.270 127.362 122.820 0.454 0.000 2.289 1503 A HA 0.560 4.880 4.320 0.000 0.000 0.298 1503 A C -0.187 177.617 177.584 0.367 0.000 1.208 1503 A CA -0.726 51.524 52.037 0.354 0.000 0.845 1503 A CB 0.295 19.477 19.000 0.303 0.000 1.125 1503 A HN 0.755 nan 8.150 nan 0.000 0.517 1504 K N 3.027 123.581 120.400 0.257 0.000 2.270 1504 K HA 0.351 4.671 4.320 0.000 0.000 0.276 1504 K C -2.303 174.310 176.600 0.022 0.000 1.023 1504 K CA -1.174 55.140 56.287 0.045 0.000 0.955 1504 K CB 0.545 33.037 32.500 -0.014 0.000 0.975 1504 K HN 0.559 nan 8.250 nan 0.000 0.471 1505 P HA 0.122 nan 4.420 nan 0.000 0.291 1505 P C -0.950 176.247 177.300 -0.172 0.000 1.340 1505 P CA -0.523 62.429 63.100 -0.247 0.000 0.799 1505 P CB 0.221 31.809 31.700 -0.187 0.000 0.917 1506 F N 0.336 120.314 119.950 0.047 0.000 2.378 1506 F HA 0.386 4.913 4.527 0.000 0.000 0.319 1506 F C 0.282 176.068 175.800 -0.024 0.000 1.155 1506 F CA -1.167 56.854 58.000 0.035 0.000 1.157 1506 F CB -0.135 38.866 39.000 0.002 0.000 1.252 1506 F HN 0.138 nan 8.300 nan 0.000 0.550 1507 D N 2.117 122.684 120.400 0.279 0.000 2.339 1507 D HA 0.041 4.681 4.640 0.000 0.000 0.256 1507 D C 1.370 177.763 176.300 0.155 0.000 1.214 1507 D CA 0.117 54.208 54.000 0.152 0.000 0.877 1507 D CB 1.478 42.341 40.800 0.105 0.000 1.111 1507 D HN 0.618 nan 8.370 nan 0.000 0.478 1508 I N 2.786 123.433 120.570 0.129 0.000 2.597 1508 I HA -0.292 3.878 4.170 0.000 0.000 0.262 1508 I C 1.355 177.465 176.117 -0.012 0.000 1.194 1508 I CA 1.547 62.890 61.300 0.072 0.000 1.437 1508 I CB 0.013 38.020 38.000 0.011 0.000 1.096 1508 I HN 0.317 nan 8.210 nan 0.000 0.451 1509 D N 0.040 120.443 120.400 0.005 0.000 2.165 1509 D HA -0.156 4.484 4.640 0.000 0.000 0.213 1509 D C 1.918 178.214 176.300 -0.006 0.000 0.983 1509 D CA 1.454 55.454 54.000 0.001 0.000 0.881 1509 D CB -0.549 40.263 40.800 0.020 0.000 1.028 1509 D HN 0.593 nan 8.370 nan 0.000 0.457 1510 E N 0.951 121.156 120.200 0.008 0.000 2.219 1510 E HA -0.181 4.169 4.350 0.000 0.000 0.198 1510 E C 2.079 178.625 176.600 -0.091 0.000 0.998 1510 E CA 0.692 57.114 56.400 0.037 0.000 0.818 1510 E CB -0.150 29.637 29.700 0.144 0.000 0.741 1510 E HN 0.150 nan 8.360 nan 0.000 0.477 1511 I N 1.739 122.077 120.570 -0.386 0.000 2.353 1511 I HA -0.156 4.014 4.170 0.000 0.000 0.248 1511 I C 2.553 178.592 176.117 -0.130 0.000 1.119 1511 I CA 1.132 62.009 61.300 -0.706 0.000 1.417 1511 I CB -0.576 36.849 38.000 -0.959 0.000 1.078 1511 I HN 0.169 nan 8.210 nan 0.000 0.421 1512 R N 0.496 120.995 120.500 -0.002 0.000 2.189 1512 R HA -0.135 4.205 4.340 0.000 0.000 0.218 1512 R C 1.602 178.011 176.300 0.181 0.000 1.074 1512 R CA 1.269 57.483 56.100 0.189 0.000 0.991 1512 R CB 0.050 30.404 30.300 0.089 0.000 0.883 1512 R HN 0.369 nan 8.270 nan 0.000 0.457 1513 D N 0.347 120.817 120.400 0.117 0.000 2.144 1513 D HA -0.044 4.596 4.640 0.000 0.000 0.207 1513 D C 1.807 178.189 176.300 0.137 0.000 0.970 1513 D CA 1.247 55.317 54.000 0.116 0.000 0.853 1513 D CB -0.317 40.540 40.800 0.094 0.000 1.007 1513 D HN 0.290 nan 8.370 nan 0.000 0.469 1514 A N 1.541 124.487 122.820 0.210 0.000 1.958 1514 A HA -0.205 4.115 4.320 0.000 0.000 0.221 1514 A C 2.518 180.289 177.584 0.311 0.000 1.178 1514 A CA 2.463 54.697 52.037 0.329 0.000 0.642 1514 A CB -0.954 18.430 19.000 0.641 0.000 0.816 1514 A HN 0.258 nan 8.150 nan 0.000 0.453 1515 V N -2.531 117.491 119.914 0.180 0.000 2.283 1515 V HA -0.124 3.996 4.120 0.000 0.000 0.243 1515 V C 2.137 178.265 176.094 0.056 0.000 1.039 1515 V CA 2.275 64.599 62.300 0.040 0.000 1.016 1515 V CB -1.002 30.704 31.823 -0.195 0.000 0.650 1515 V HN 0.420 nan 8.190 nan 0.000 0.449 1516 K N 0.495 120.974 120.400 0.131 0.000 2.152 1516 K HA -0.181 4.139 4.320 0.000 0.000 0.206 1516 K C 2.257 178.906 176.600 0.082 0.000 1.048 1516 K CA 1.890 58.280 56.287 0.172 0.000 0.933 1516 K CB -0.211 32.401 32.500 0.187 0.000 0.721 1516 K HN 0.659 nan 8.250 nan 0.000 0.447 1517 K N -0.102 120.317 120.400 0.032 0.000 1.968 1517 K HA -0.175 4.145 4.320 0.000 0.000 0.215 1517 K C 1.641 178.179 176.600 -0.104 0.000 1.040 1517 K CA 1.691 57.922 56.287 -0.093 0.000 0.959 1517 K CB -0.406 31.953 32.500 -0.236 0.000 0.740 1517 K HN 0.045 nan 8.250 nan 0.000 0.443 1518 Y N 0.495 120.795 120.300 -0.001 0.000 2.617 1518 Y HA -0.107 4.443 4.550 0.000 0.000 0.284 1518 Y C 0.585 176.466 175.900 -0.031 0.000 1.162 1518 Y CA 0.357 58.442 58.100 -0.025 0.000 1.399 1518 Y CB -0.156 38.277 38.460 -0.045 0.000 0.962 1518 Y HN 0.118 nan 8.280 nan 0.000 0.576 1519 L N 0.673 121.952 121.223 0.093 0.000 2.287 1519 L HA 0.396 4.736 4.340 0.000 0.000 0.287 1519 L C -1.866 175.043 176.870 0.065 0.000 1.022 1519 L CA -2.518 52.357 54.840 0.059 0.000 0.814 1519 L CB 0.907 42.980 42.059 0.023 0.000 1.217 1519 L HN -0.223 nan 8.230 nan 0.000 0.420 1520 P HA 0.018 nan 4.420 nan 0.000 0.230 1520 P C -0.926 176.408 177.300 0.057 0.000 1.291 1520 P CA 0.555 63.681 63.100 0.044 0.000 0.702 1520 P CB 0.206 31.927 31.700 0.036 0.000 0.903 1521 L N 0.000 121.252 121.223 0.048 0.000 2.949 1521 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1521 L CA 0.000 54.867 54.840 0.045 0.000 0.813 1521 L CB 0.000 42.075 42.059 0.027 0.000 0.961 1521 L HN 0.000 nan 8.230 nan 0.000 0.502