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 1jq7_1_B DATA FIRST_RESID 1307 DATA SEQUENCE QSQAVAPVYV GGFLARYDQS PDEAELLLPR DVVEHWLXXX XXXXXXXXXA DATA SEQUENCE LPLNINHDDT AVVGHVAAMQ SVRDGLFCLG CVTSPRFLEI VRRASEKSEL DATA SEQUENCE VSRGPVSPLQ PDKVVEFLSG SYAGLSLSSR RCDXXXXXXX XXXXXTTPFK DATA SEQUENCE HVALCSVGRR RGTLAVYGRD PEWVTQRFPD LTAADRDGLR AQWQXXXXXX DATA SEQUENCE XXXSGDPFRS DSYGLLGNYV DALYIRERLP KLRYDKQLVG VTERESYVKA 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 1307 Q HA 0.000 nan 4.340 nan 0.000 0.214 1307 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1307 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 1307 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 1308 S N -0.208 115.470 115.700 -0.036 0.000 2.414 1308 S HA -0.066 4.405 4.470 0.000 0.000 0.227 1308 S C 1.952 176.534 174.600 -0.031 0.000 1.022 1308 S CA 1.746 59.927 58.200 -0.030 0.000 0.958 1308 S CB 0.057 63.244 63.200 -0.022 0.000 0.797 1308 S HN 0.529 nan 8.310 nan 0.000 0.493 1309 Q N 0.622 120.402 119.800 -0.032 0.000 2.119 1309 Q HA 0.202 4.542 4.340 0.000 0.000 0.201 1309 Q C 2.349 178.323 176.000 -0.043 0.000 0.972 1309 Q CA 1.795 57.578 55.803 -0.032 0.000 0.847 1309 Q CB -1.386 27.333 28.738 -0.031 0.000 0.903 1309 Q HN 0.797 nan 8.270 nan 0.000 0.433 1310 A N 0.197 122.984 122.820 -0.054 0.000 1.832 1310 A HA 0.046 4.366 4.320 0.000 0.000 0.214 1310 A C 2.154 179.695 177.584 -0.071 0.000 1.200 1310 A CA 1.588 53.583 52.037 -0.070 0.000 0.610 1310 A CB -0.527 18.424 19.000 -0.083 0.000 0.842 1310 A HN 0.735 nan 8.150 nan 0.000 0.444 1311 V N 0.847 120.720 119.914 -0.068 0.000 3.515 1311 V HA 0.256 4.376 4.120 0.000 0.000 0.298 1311 V C 1.079 177.146 176.094 -0.045 0.000 1.206 1311 V CA 0.155 62.416 62.300 -0.065 0.000 1.253 1311 V CB -2.261 29.521 31.823 -0.067 0.000 1.035 1311 V HN 0.608 nan 8.190 nan 0.000 0.428 1312 A N 0.863 123.658 122.820 -0.040 0.000 2.257 1312 A HA 0.676 4.997 4.320 0.000 0.000 0.289 1312 A C -2.308 175.253 177.584 -0.038 0.000 1.095 1312 A CA -1.556 50.465 52.037 -0.028 0.000 0.836 1312 A CB -0.026 18.963 19.000 -0.018 0.000 1.111 1312 A HN 0.319 nan 8.150 nan 0.000 0.497 1313 P HA 0.268 nan 4.420 nan 0.000 0.266 1313 P C -0.924 176.283 177.300 -0.155 0.000 1.195 1313 P CA 0.196 63.225 63.100 -0.118 0.000 0.768 1313 P CB 0.552 32.168 31.700 -0.140 0.000 0.838 1314 V N 4.084 123.880 119.914 -0.195 0.000 2.769 1314 V HA 0.406 4.526 4.120 0.000 0.000 0.312 1314 V C -0.591 175.384 176.094 -0.198 0.000 1.061 1314 V CA -0.473 61.768 62.300 -0.099 0.000 0.931 1314 V CB 1.437 33.276 31.823 0.027 0.000 1.010 1314 V HN 0.412 nan 8.190 nan 0.000 0.433 1315 Y N 2.015 122.398 120.300 0.139 0.000 2.509 1315 Y HA 0.760 5.310 4.550 0.000 0.000 0.341 1315 Y C -0.086 175.907 175.900 0.155 0.000 1.038 1315 Y CA -0.789 57.386 58.100 0.125 0.000 1.089 1315 Y CB 2.209 40.738 38.460 0.114 0.000 1.241 1315 Y HN 0.404 nan 8.280 nan 0.000 0.468 1316 V N 2.114 122.151 119.914 0.205 0.000 2.655 1316 V HA 0.903 5.023 4.120 0.000 0.000 0.301 1316 V C -0.787 175.242 176.094 -0.108 0.000 1.082 1316 V CA -0.066 62.186 62.300 -0.080 0.000 0.899 1316 V CB 1.272 32.839 31.823 -0.427 0.000 1.014 1316 V HN 0.876 nan 8.190 nan 0.000 0.429 1317 G N 3.331 112.096 108.800 -0.058 0.000 2.685 1317 G HA2 0.971 4.931 3.960 0.000 0.000 0.298 1317 G HA3 0.971 4.931 3.960 0.000 0.000 0.298 1317 G C -0.135 174.587 174.900 -0.296 0.000 1.277 1317 G CA -0.485 44.487 45.100 -0.213 0.000 0.986 1317 G HN 1.882 nan 8.290 nan 0.000 0.487 1318 G N -1.628 106.561 108.800 -1.018 0.000 2.350 1318 G HA2 0.419 4.379 3.960 0.000 0.000 0.305 1318 G HA3 0.419 4.379 3.960 0.000 0.000 0.305 1318 G C -1.218 173.171 174.900 -0.851 0.000 1.479 1318 G CA -1.065 43.631 45.100 -0.674 0.000 0.949 1318 G HN 0.527 nan 8.290 nan 0.000 0.651 1319 F N 0.229 119.993 119.950 -0.310 0.000 2.429 1319 F HA 0.449 4.977 4.527 0.000 0.000 0.348 1319 F C 1.819 177.517 175.800 -0.171 0.000 1.109 1319 F CA -0.285 57.600 58.000 -0.191 0.000 1.232 1319 F CB 1.176 40.148 39.000 -0.046 0.000 1.157 1319 F HN 0.286 nan 8.300 nan 0.000 0.564 1320 L N 1.957 123.173 121.223 -0.011 0.000 2.408 1320 L HA 0.372 4.712 4.340 0.000 0.000 0.215 1320 L C 0.587 177.501 176.870 0.073 0.000 1.081 1320 L CA 0.260 55.094 54.840 -0.009 0.000 0.840 1320 L CB 0.009 42.034 42.059 -0.057 0.000 1.002 1320 L HN 0.695 nan 8.230 nan 0.000 0.468 1321 A N -0.325 122.554 122.820 0.097 0.000 2.589 1321 A HA 0.691 5.011 4.320 0.000 0.000 0.296 1321 A C -1.195 176.393 177.584 0.007 0.000 1.062 1321 A CA -0.661 51.427 52.037 0.085 0.000 0.686 1321 A CB 1.425 20.505 19.000 0.132 0.000 1.282 1321 A HN -0.081 nan 8.150 nan 0.000 0.404 1322 R N 1.787 122.281 120.500 -0.010 0.000 2.310 1322 R HA 0.325 4.665 4.340 0.000 0.000 0.324 1322 R C -0.265 176.052 176.300 0.029 0.000 0.955 1322 R CA -0.492 55.544 56.100 -0.107 0.000 0.830 1322 R CB 0.586 30.820 30.300 -0.111 0.000 1.154 1322 R HN 0.814 nan 8.270 nan 0.000 0.458 1323 Y N 0.874 121.192 120.300 0.031 0.000 2.224 1323 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 1323 Y C 1.102 177.007 175.900 0.007 0.000 1.146 1323 Y CA 0.992 59.105 58.100 0.023 0.000 1.182 1323 Y CB -0.306 38.171 38.460 0.028 0.000 0.983 1323 Y HN 0.510 nan 8.280 nan 0.000 0.524 1324 D N -0.130 120.354 120.400 0.140 0.000 3.057 1324 D HA 0.172 4.812 4.640 0.000 0.000 0.246 1324 D C -0.343 175.992 176.300 0.058 0.000 1.238 1324 D CA -0.111 53.935 54.000 0.077 0.000 0.949 1324 D CB -0.283 40.542 40.800 0.043 0.000 1.086 1324 D HN 0.056 nan 8.370 nan 0.000 0.487 1325 Q N -0.300 119.544 119.800 0.073 0.000 2.386 1325 Q HA 0.297 4.637 4.340 0.000 0.000 0.274 1325 Q C -1.445 174.592 176.000 0.061 0.000 1.011 1325 Q CA -0.594 55.251 55.803 0.071 0.000 0.867 1325 Q CB 2.156 30.942 28.738 0.079 0.000 1.409 1325 Q HN 0.192 nan 8.270 nan 0.000 0.395 1326 S N 3.016 118.742 115.700 0.044 0.000 2.420 1326 S HA 0.509 4.979 4.470 0.000 0.000 0.313 1326 S C -1.990 172.623 174.600 0.023 0.000 1.079 1326 S CA -1.033 57.186 58.200 0.032 0.000 1.104 1326 S CB 0.395 63.608 63.200 0.021 0.000 0.969 1326 S HN 0.292 nan 8.310 nan 0.000 0.471 1327 P HA 0.086 nan 4.420 nan 0.000 0.267 1327 P C -0.157 177.149 177.300 0.009 0.000 1.201 1327 P CA -0.054 63.060 63.100 0.024 0.000 0.775 1327 P CB 0.448 32.170 31.700 0.036 0.000 0.854 1328 D N -0.108 120.293 120.400 0.001 0.000 2.325 1328 D HA 0.031 4.671 4.640 0.000 0.000 0.234 1328 D C -0.122 176.180 176.300 0.002 0.000 1.122 1328 D CA 0.213 54.209 54.000 -0.006 0.000 0.850 1328 D CB 0.071 40.860 40.800 -0.019 0.000 0.921 1328 D HN 0.498 nan 8.370 nan 0.000 0.513 1329 E N -1.087 119.118 120.200 0.009 0.000 2.481 1329 E HA 0.386 4.736 4.350 0.000 0.000 0.301 1329 E C -0.060 176.550 176.600 0.016 0.000 0.948 1329 E CA -0.403 56.004 56.400 0.011 0.000 0.804 1329 E CB 1.807 31.515 29.700 0.013 0.000 1.265 1329 E HN -0.050 nan 8.360 nan 0.000 0.406 1330 A N 3.030 125.857 122.820 0.012 0.000 1.915 1330 A HA -0.296 4.024 4.320 0.000 0.000 0.220 1330 A C 1.731 179.326 177.584 0.019 0.000 1.198 1330 A CA 2.416 54.461 52.037 0.013 0.000 0.647 1330 A CB -0.659 18.346 19.000 0.008 0.000 0.825 1330 A HN 0.780 nan 8.150 nan 0.000 0.456 1331 E N -0.232 119.981 120.200 0.021 0.000 2.515 1331 E HA -0.051 4.299 4.350 0.000 0.000 0.201 1331 E C 1.376 178.001 176.600 0.042 0.000 1.071 1331 E CA 0.808 57.225 56.400 0.029 0.000 0.880 1331 E CB -0.314 29.399 29.700 0.022 0.000 0.828 1331 E HN 0.651 nan 8.360 nan 0.000 0.540 1332 L N 0.809 122.057 121.223 0.042 0.000 2.585 1332 L HA 0.212 4.552 4.340 0.000 0.000 0.226 1332 L C 0.692 177.601 176.870 0.065 0.000 1.113 1332 L CA -0.322 54.553 54.840 0.057 0.000 0.876 1332 L CB 0.199 42.288 42.059 0.049 0.000 1.072 1332 L HN 0.148 nan 8.230 nan 0.000 0.468 1333 L N 2.001 123.252 121.223 0.047 0.000 2.615 1333 L HA -0.024 4.316 4.340 0.000 0.000 0.271 1333 L C -0.410 176.484 176.870 0.040 0.000 1.183 1333 L CA 0.267 55.129 54.840 0.038 0.000 0.933 1333 L CB 0.364 42.430 42.059 0.013 0.000 1.199 1333 L HN 0.061 nan 8.230 nan 0.000 0.487 1334 L N 7.473 128.731 121.223 0.059 0.000 2.514 1334 L HA 0.535 4.875 4.340 0.000 0.000 0.257 1334 L C -2.461 174.449 176.870 0.066 0.000 1.101 1334 L CA -1.266 53.605 54.840 0.052 0.000 0.911 1334 L CB 1.042 43.194 42.059 0.155 0.000 1.162 1334 L HN 0.235 nan 8.230 nan 0.000 0.477 1335 P HA 0.374 nan 4.420 nan 0.000 0.276 1335 P C 0.342 177.399 177.300 -0.405 0.000 1.261 1335 P CA -0.571 62.403 63.100 -0.211 0.000 0.800 1335 P CB 0.853 32.431 31.700 -0.203 0.000 1.066 1336 R N 2.136 122.154 120.500 -0.803 0.000 2.127 1336 R HA -0.205 4.135 4.340 0.000 0.000 0.228 1336 R C 1.597 177.693 176.300 -0.340 0.000 1.125 1336 R CA 2.639 58.238 56.100 -0.835 0.000 0.904 1336 R CB -1.534 28.318 30.300 -0.747 0.000 0.831 1336 R HN 0.596 nan 8.270 nan 0.000 0.431 1337 D N -0.067 120.172 120.400 -0.268 0.000 2.332 1337 D HA -0.163 4.477 4.640 0.000 0.000 0.209 1337 D C 1.722 177.891 176.300 -0.218 0.000 0.988 1337 D CA 1.462 55.353 54.000 -0.181 0.000 0.912 1337 D CB -0.272 40.432 40.800 -0.160 0.000 0.899 1337 D HN 0.310 nan 8.370 nan 0.000 0.477 1338 V N 0.794 120.512 119.914 -0.328 0.000 2.300 1338 V HA -0.190 3.930 4.120 0.000 0.000 0.241 1338 V C 2.963 178.708 176.094 -0.580 0.000 1.034 1338 V CA 0.984 62.943 62.300 -0.569 0.000 1.021 1338 V CB -0.470 30.905 31.823 -0.746 0.000 0.662 1338 V HN 0.079 nan 8.190 nan 0.000 0.458 1339 V N 0.354 120.084 119.914 -0.306 0.000 2.231 1339 V HA -0.371 3.749 4.120 0.000 0.000 0.250 1339 V C 2.471 178.668 176.094 0.172 0.000 1.058 1339 V CA 2.537 64.889 62.300 0.086 0.000 1.022 1339 V CB -0.883 31.134 31.823 0.323 0.000 0.640 1339 V HN 0.616 nan 8.190 nan 0.000 0.445 1340 E N -0.876 119.380 120.200 0.093 0.000 2.086 1340 E HA -0.324 4.026 4.350 0.000 0.000 0.200 1340 E C 2.139 178.817 176.600 0.131 0.000 1.012 1340 E CA 1.944 58.411 56.400 0.112 0.000 0.812 1340 E CB -0.322 29.411 29.700 0.055 0.000 0.743 1340 E HN 0.750 nan 8.360 nan 0.000 0.453 1341 H N 0.057 119.106 119.070 -0.034 0.000 2.254 1341 H HA -0.204 4.352 4.556 0.000 0.000 0.294 1341 H C 1.669 177.093 175.328 0.160 0.000 1.071 1341 H CA 2.237 58.285 56.048 -0.000 0.000 1.228 1341 H CB -0.371 29.322 29.762 -0.115 0.000 1.358 1341 H HN 0.228 nan 8.280 nan 0.000 0.495 1342 W N 0.789 122.131 121.300 0.071 0.000 2.292 1342 W HA -0.174 4.486 4.660 0.000 0.000 0.304 1342 W C 1.033 177.624 176.519 0.120 0.000 1.228 1342 W CA 0.732 58.077 57.345 -0.001 0.000 1.241 1342 W CB -1.363 27.982 29.460 -0.192 0.000 1.142 1342 W HN 0.164 nan 8.180 nan 0.000 0.520 1357 L N 3.626 124.892 121.223 0.070 0.000 2.678 1357 L HA 0.150 4.490 4.340 0.000 0.000 0.285 1357 L C -1.564 175.364 176.870 0.097 0.000 1.233 1357 L CA 0.500 55.385 54.840 0.075 0.000 0.920 1357 L CB -0.521 41.565 42.059 0.046 0.000 1.176 1357 L HN 0.516 nan 8.230 nan 0.000 0.495 1358 P HA 0.136 nan 4.420 nan 0.000 0.277 1358 P C -0.866 176.481 177.300 0.078 0.000 1.240 1358 P CA -0.548 62.600 63.100 0.082 0.000 0.798 1358 P CB 1.435 33.150 31.700 0.026 0.000 0.979 1359 L N 3.436 124.685 121.223 0.042 0.000 2.356 1359 L HA 0.328 4.668 4.340 0.000 0.000 0.264 1359 L C -0.079 176.760 176.870 -0.052 0.000 1.029 1359 L CA -0.342 54.498 54.840 -0.001 0.000 0.897 1359 L CB -0.290 41.748 42.059 -0.034 0.000 1.256 1359 L HN 0.345 nan 8.230 nan 0.000 0.444 1360 N N 4.312 122.977 118.700 -0.059 0.000 2.604 1360 N HA 0.559 5.299 4.740 0.000 0.000 0.297 1360 N C -0.848 174.536 175.510 -0.209 0.000 1.266 1360 N CA -0.791 52.178 53.050 -0.135 0.000 0.961 1360 N CB 0.845 39.241 38.487 -0.151 0.000 1.166 1360 N HN 0.185 nan 8.380 nan 0.000 0.601 1361 I N 0.375 120.793 120.570 -0.254 0.000 2.377 1361 I HA 0.247 4.417 4.170 0.000 0.000 0.293 1361 I C 0.687 176.632 176.117 -0.286 0.000 0.987 1361 I CA -0.288 60.783 61.300 -0.381 0.000 1.185 1361 I CB 0.284 38.028 38.000 -0.427 0.000 1.341 1361 I HN 0.912 nan 8.210 nan 0.000 0.455 1362 N N 5.330 123.823 118.700 -0.346 0.000 2.701 1362 N HA -0.261 4.480 4.740 0.000 0.000 0.250 1362 N C 0.077 175.547 175.510 -0.068 0.000 1.046 1362 N CA 0.676 53.595 53.050 -0.218 0.000 0.733 1362 N CB -0.602 37.809 38.487 -0.127 0.000 0.973 1362 N HN 0.750 nan 8.380 nan 0.000 0.541 1363 H N -2.472 116.597 119.070 -0.002 0.000 3.179 1363 H HA -0.194 4.362 4.556 0.000 0.000 0.250 1363 H C -0.304 174.997 175.328 -0.046 0.000 1.142 1363 H CA 1.432 57.521 56.048 0.069 0.000 1.165 1363 H CB -1.437 28.392 29.762 0.111 0.000 1.253 1363 H HN 0.499 nan 8.280 nan 0.000 0.325 1364 D N 2.095 122.494 120.400 -0.002 0.000 2.374 1364 D HA -0.004 4.636 4.640 0.000 0.000 0.240 1364 D C 1.177 177.412 176.300 -0.109 0.000 1.229 1364 D CA 0.098 54.072 54.000 -0.044 0.000 0.895 1364 D CB 0.396 41.166 40.800 -0.051 0.000 1.046 1364 D HN 0.392 nan 8.370 nan 0.000 0.498 1365 D N 1.708 122.040 120.400 -0.113 0.000 2.280 1365 D HA -0.234 4.406 4.640 0.000 0.000 0.206 1365 D C 1.435 177.654 176.300 -0.135 0.000 0.988 1365 D CA 1.184 55.097 54.000 -0.145 0.000 0.886 1365 D CB -0.147 40.587 40.800 -0.109 0.000 0.914 1365 D HN 0.476 nan 8.370 nan 0.000 0.473 1366 T N -1.542 112.929 114.554 -0.138 0.000 2.976 1366 T HA 0.243 4.593 4.350 0.000 0.000 0.257 1366 T C 1.441 175.985 174.700 -0.259 0.000 1.051 1366 T CA 0.383 62.379 62.100 -0.174 0.000 1.141 1366 T CB -0.085 68.679 68.868 -0.174 0.000 0.881 1366 T HN 0.210 nan 8.240 nan 0.000 0.461 1367 A N 2.182 124.847 122.820 -0.258 0.000 2.922 1367 A HA 0.602 4.922 4.320 0.000 0.000 0.298 1367 A C -0.161 177.377 177.584 -0.076 0.000 1.588 1367 A CA -0.608 51.259 52.037 -0.285 0.000 1.288 1367 A CB -0.493 18.416 19.000 -0.151 0.000 1.130 1367 A HN 0.384 nan 8.150 nan 0.000 0.557 1368 V N 3.746 123.650 119.914 -0.015 0.000 2.311 1368 V HA 0.137 4.258 4.120 0.000 0.000 0.275 1368 V C 1.228 177.366 176.094 0.074 0.000 1.022 1368 V CA -0.057 62.239 62.300 -0.006 0.000 0.830 1368 V CB 0.957 32.763 31.823 -0.029 0.000 1.012 1368 V HN 0.751 nan 8.190 nan 0.000 0.452 1369 V N 1.933 121.816 119.914 -0.051 0.000 3.461 1369 V HA 0.654 4.774 4.120 0.000 0.000 0.267 1369 V C 0.855 176.940 176.094 -0.015 0.000 1.186 1369 V CA 1.354 63.587 62.300 -0.112 0.000 1.154 1369 V CB -0.505 30.963 31.823 -0.592 0.000 0.802 1369 V HN 0.971 nan 8.190 nan 0.000 0.474 1370 G N -0.148 108.664 108.800 0.020 0.000 2.441 1370 G HA2 0.446 4.406 3.960 0.000 0.000 0.225 1370 G HA3 0.446 4.406 3.960 0.000 0.000 0.225 1370 G C -1.083 173.920 174.900 0.173 0.000 1.200 1370 G CA -0.067 45.098 45.100 0.108 0.000 0.947 1370 G HN 1.028 nan 8.290 nan 0.000 0.484 1371 H N -1.632 117.425 119.070 -0.022 0.000 2.990 1371 H HA 0.722 5.278 4.556 0.000 0.000 0.336 1371 H C -1.422 173.898 175.328 -0.015 0.000 1.306 1371 H CA -0.783 55.256 56.048 -0.014 0.000 1.118 1371 H CB 1.028 30.787 29.762 -0.005 0.000 1.856 1371 H HN 0.620 nan 8.280 nan 0.000 0.538 1372 V N 0.911 120.761 119.914 -0.107 0.000 2.509 1372 V HA 0.453 4.573 4.120 0.000 0.000 0.284 1372 V C 1.207 177.205 176.094 -0.160 0.000 1.047 1372 V CA 0.244 62.443 62.300 -0.168 0.000 0.952 1372 V CB 0.783 32.539 31.823 -0.111 0.000 0.988 1372 V HN 1.009 nan 8.190 nan 0.000 0.469 1373 A N 3.541 126.259 122.820 -0.170 0.000 2.197 1373 A HA 0.777 5.097 4.320 0.000 0.000 0.210 1373 A C 0.893 178.462 177.584 -0.025 0.000 1.180 1373 A CA 0.724 52.724 52.037 -0.062 0.000 0.846 1373 A CB 0.243 19.228 19.000 -0.024 0.000 0.884 1373 A HN 1.193 nan 8.150 nan 0.000 0.487 1374 A N -0.295 122.485 122.820 -0.066 0.000 2.547 1374 A HA 0.705 5.025 4.320 0.000 0.000 0.297 1374 A C -1.111 176.407 177.584 -0.110 0.000 1.056 1374 A CA -0.384 51.620 52.037 -0.056 0.000 0.688 1374 A CB 0.963 19.954 19.000 -0.015 0.000 1.282 1374 A HN 0.045 nan 8.150 nan 0.000 0.400 1375 M N 1.821 121.363 119.600 -0.096 0.000 2.259 1375 M HA 0.559 5.039 4.480 0.000 0.000 0.304 1375 M C -0.905 175.361 176.300 -0.057 0.000 1.019 1375 M CA -0.352 54.861 55.300 -0.145 0.000 0.922 1375 M CB 1.429 33.902 32.600 -0.210 0.000 1.600 1375 M HN 0.838 nan 8.290 nan 0.000 0.433 1376 Q N 1.349 121.133 119.800 -0.027 0.000 2.263 1376 Q HA 0.351 4.691 4.340 0.000 0.000 0.262 1376 Q C -1.087 174.934 176.000 0.036 0.000 0.984 1376 Q CA -0.053 55.761 55.803 0.018 0.000 0.813 1376 Q CB 1.999 30.751 28.738 0.023 0.000 1.299 1376 Q HN 0.678 nan 8.270 nan 0.000 0.428 1377 S N 4.089 119.834 115.700 0.074 0.000 3.036 1377 S HA 0.471 4.941 4.470 0.000 0.000 0.301 1377 S C 0.209 174.884 174.600 0.124 0.000 1.205 1377 S CA -0.256 58.028 58.200 0.140 0.000 0.999 1377 S CB -0.943 62.387 63.200 0.216 0.000 1.337 1377 S HN 0.510 nan 8.310 nan 0.000 0.515 1378 V N 3.826 123.785 119.914 0.076 0.000 3.556 1378 V HA 0.512 4.632 4.120 0.000 0.000 0.292 1378 V C 1.821 177.996 176.094 0.135 0.000 1.030 1378 V CA -0.647 61.690 62.300 0.063 0.000 1.009 1378 V CB 0.325 32.142 31.823 -0.011 0.000 1.242 1378 V HN 0.797 nan 8.190 nan 0.000 0.431 1379 R N -0.455 120.112 120.500 0.112 0.000 2.091 1379 R HA -0.157 4.183 4.340 0.000 0.000 0.238 1379 R C 1.582 177.977 176.300 0.159 0.000 1.136 1379 R CA 2.498 58.678 56.100 0.134 0.000 0.959 1379 R CB -0.311 30.037 30.300 0.080 0.000 0.856 1379 R HN 0.937 nan 8.270 nan 0.000 0.437 1380 D N -1.284 119.182 120.400 0.110 0.000 2.289 1380 D HA 0.169 4.809 4.640 0.000 0.000 0.207 1380 D C 0.678 176.860 176.300 -0.196 0.000 0.966 1380 D CA 1.193 55.194 54.000 0.001 0.000 0.868 1380 D CB 0.845 41.567 40.800 -0.130 0.000 0.943 1380 D HN 0.483 nan 8.370 nan 0.000 0.514 1381 G N -0.531 108.104 108.800 -0.275 0.000 2.344 1381 G HA2 0.198 4.158 3.960 0.000 0.000 0.282 1381 G HA3 0.198 4.158 3.960 0.000 0.000 0.282 1381 G C -1.889 172.782 174.900 -0.383 0.000 1.281 1381 G CA -0.967 43.516 45.100 -1.029 0.000 0.877 1381 G HN 0.112 nan 8.290 nan 0.000 0.494 1382 L N 1.059 122.109 121.223 -0.289 0.000 2.385 1382 L HA 0.751 5.091 4.340 0.000 0.000 0.281 1382 L C -0.713 176.112 176.870 -0.075 0.000 1.106 1382 L CA -0.486 54.330 54.840 -0.040 0.000 0.856 1382 L CB -0.108 41.988 42.059 0.062 0.000 1.186 1382 L HN 0.502 nan 8.230 nan 0.000 0.453 1383 F N 6.423 126.180 119.950 -0.322 0.000 2.469 1383 F HA 0.658 5.185 4.527 0.000 0.000 0.332 1383 F C -0.227 175.339 175.800 -0.391 0.000 1.103 1383 F CA -0.650 57.021 58.000 -0.548 0.000 0.979 1383 F CB 1.147 39.649 39.000 -0.830 0.000 1.137 1383 F HN 0.782 nan 8.300 nan 0.000 0.463 1384 C N 6.658 125.266 119.300 -1.152 0.000 2.888 1384 C HA 0.841 5.301 4.460 0.000 0.000 0.308 1384 C C -1.964 172.536 174.990 -0.816 0.000 1.213 1384 C CA -1.026 57.565 59.018 -0.712 0.000 1.461 1384 C CB 0.904 28.368 27.740 -0.460 0.000 1.934 1384 C HN 0.950 nan 8.230 nan 0.000 0.474 1385 L N 3.567 124.565 121.223 -0.375 0.000 2.319 1385 L HA 0.835 5.175 4.340 0.000 0.000 0.281 1385 L C 0.407 177.203 176.870 -0.124 0.000 1.005 1385 L CA 0.382 55.099 54.840 -0.206 0.000 0.828 1385 L CB 1.132 43.179 42.059 -0.020 0.000 1.227 1385 L HN 1.210 nan 8.230 nan 0.000 0.415 1386 G N 2.664 111.401 108.800 -0.106 0.000 2.671 1386 G HA2 0.568 4.528 3.960 0.000 0.000 0.275 1386 G HA3 0.568 4.528 3.960 0.000 0.000 0.275 1386 G C -1.253 173.621 174.900 -0.043 0.000 1.368 1386 G CA -0.280 44.754 45.100 -0.110 0.000 1.044 1386 G HN 0.801 nan 8.290 nan 0.000 0.543 1387 C N -0.104 119.096 119.300 -0.167 0.000 2.968 1387 C HA 0.450 4.910 4.460 0.000 0.000 0.389 1387 C C -0.610 174.291 174.990 -0.148 0.000 1.068 1387 C CA -0.721 58.144 59.018 -0.255 0.000 1.272 1387 C CB -0.059 27.458 27.740 -0.372 0.000 1.711 1387 C HN 0.560 nan 8.230 nan 0.000 0.501 1388 V N 6.717 126.590 119.914 -0.070 0.000 2.470 1388 V HA 0.355 4.475 4.120 0.000 0.000 0.276 1388 V C 1.477 177.574 176.094 0.005 0.000 1.040 1388 V CA 1.261 63.576 62.300 0.025 0.000 1.008 1388 V CB 1.154 33.069 31.823 0.154 0.000 0.990 1388 V HN 0.973 nan 8.190 nan 0.000 0.477 1389 T N -0.366 114.213 114.554 0.042 0.000 3.016 1389 T HA 0.098 4.448 4.350 0.000 0.000 0.271 1389 T C 0.907 175.639 174.700 0.053 0.000 0.968 1389 T CA 0.362 62.484 62.100 0.036 0.000 0.891 1389 T CB 0.285 69.188 68.868 0.058 0.000 1.149 1389 T HN 0.519 nan 8.240 nan 0.000 0.524 1390 S N 3.306 119.055 115.700 0.082 0.000 2.506 1390 S HA 0.187 4.657 4.470 0.000 0.000 0.291 1390 S C -1.527 173.096 174.600 0.039 0.000 1.230 1390 S CA -1.013 57.233 58.200 0.077 0.000 1.107 1390 S CB 0.732 63.987 63.200 0.091 0.000 0.942 1390 S HN 0.092 nan 8.310 nan 0.000 0.502 1391 P HA -0.035 nan 4.420 nan 0.000 0.220 1391 P C 1.235 178.509 177.300 -0.044 0.000 1.148 1391 P CA 0.963 64.057 63.100 -0.011 0.000 0.803 1391 P CB 0.178 31.879 31.700 0.003 0.000 0.782 1392 R N -2.025 118.448 120.500 -0.045 0.000 2.066 1392 R HA -0.001 4.339 4.340 0.000 0.000 0.224 1392 R C 2.190 178.318 176.300 -0.286 0.000 1.122 1392 R CA 1.014 57.056 56.100 -0.097 0.000 0.974 1392 R CB -0.990 29.330 30.300 0.033 0.000 0.871 1392 R HN 0.193 nan 8.270 nan 0.000 0.435 1393 F N 1.604 121.173 119.950 -0.634 0.000 2.146 1393 F HA -0.072 4.455 4.527 0.000 0.000 0.298 1393 F C 1.799 177.434 175.800 -0.275 0.000 1.096 1393 F CA 1.259 58.838 58.000 -0.701 0.000 1.275 1393 F CB -0.172 38.389 39.000 -0.731 0.000 1.008 1393 F HN -0.111 nan 8.300 nan 0.000 0.480 1394 L N 0.127 121.180 121.223 -0.284 0.000 2.362 1394 L HA -0.132 4.208 4.340 0.000 0.000 0.219 1394 L C 2.231 178.930 176.870 -0.284 0.000 1.134 1394 L CA 1.098 55.764 54.840 -0.290 0.000 0.807 1394 L CB -0.489 41.514 42.059 -0.092 0.000 0.927 1394 L HN 0.193 nan 8.230 nan 0.000 0.447 1395 E N 0.837 120.888 120.200 -0.248 0.000 2.060 1395 E HA -0.120 4.230 4.350 0.000 0.000 0.189 1395 E C 2.088 178.553 176.600 -0.224 0.000 0.974 1395 E CA 1.144 57.429 56.400 -0.191 0.000 0.808 1395 E CB -0.084 29.541 29.700 -0.126 0.000 0.768 1395 E HN 0.363 nan 8.360 nan 0.000 0.453 1396 I N -0.062 120.351 120.570 -0.261 0.000 2.208 1396 I HA -0.256 3.914 4.170 0.000 0.000 0.245 1396 I C 2.214 178.149 176.117 -0.304 0.000 1.097 1396 I CA 0.862 62.031 61.300 -0.218 0.000 1.363 1396 I CB -0.231 37.679 38.000 -0.150 0.000 1.051 1396 I HN 0.034 nan 8.210 nan 0.000 0.413 1397 V N 0.776 120.433 119.914 -0.429 0.000 2.343 1397 V HA -0.283 3.837 4.120 0.000 0.000 0.247 1397 V C 2.680 178.501 176.094 -0.456 0.000 1.051 1397 V CA 1.726 63.786 62.300 -0.401 0.000 1.036 1397 V CB -0.790 30.804 31.823 -0.381 0.000 0.654 1397 V HN 0.418 nan 8.190 nan 0.000 0.451 1398 R N 0.235 120.537 120.500 -0.329 0.000 2.083 1398 R HA -0.155 4.185 4.340 0.000 0.000 0.237 1398 R C 2.466 178.592 176.300 -0.289 0.000 1.137 1398 R CA 1.733 57.674 56.100 -0.265 0.000 0.951 1398 R CB -0.291 29.895 30.300 -0.190 0.000 0.851 1398 R HN 0.468 nan 8.270 nan 0.000 0.434 1399 R N -0.466 119.868 120.500 -0.277 0.000 2.115 1399 R HA -0.033 4.307 4.340 0.000 0.000 0.230 1399 R C 2.132 178.237 176.300 -0.326 0.000 1.111 1399 R CA 1.173 57.128 56.100 -0.243 0.000 0.976 1399 R CB -0.222 29.972 30.300 -0.178 0.000 0.870 1399 R HN 0.207 nan 8.270 nan 0.000 0.445 1400 A N 1.086 123.598 122.820 -0.514 0.000 2.119 1400 A HA -0.084 4.237 4.320 0.000 0.000 0.216 1400 A C 2.135 179.214 177.584 -0.841 0.000 1.152 1400 A CA 1.284 52.901 52.037 -0.701 0.000 0.708 1400 A CB -0.171 18.253 19.000 -0.961 0.000 0.805 1400 A HN 0.380 nan 8.150 nan 0.000 0.460 1401 S N -0.393 114.835 115.700 -0.787 0.000 2.461 1401 S HA -0.060 4.410 4.470 0.000 0.000 0.228 1401 S C 1.473 175.926 174.600 -0.244 0.000 1.005 1401 S CA 0.798 58.719 58.200 -0.464 0.000 0.942 1401 S CB -0.137 62.889 63.200 -0.290 0.000 0.776 1401 S HN 0.483 nan 8.310 nan 0.000 0.514 1402 E N 2.245 122.301 120.200 -0.240 0.000 2.031 1402 E HA -0.029 4.321 4.350 0.000 0.000 0.193 1402 E C 1.052 177.575 176.600 -0.129 0.000 0.994 1402 E CA 1.003 57.312 56.400 -0.152 0.000 0.800 1402 E CB -0.226 29.390 29.700 -0.139 0.000 0.752 1402 E HN 0.398 nan 8.360 nan 0.000 0.447 1403 K N 1.140 121.447 120.400 -0.154 0.000 2.589 1403 K HA 0.123 4.443 4.320 0.000 0.000 0.204 1403 K C 0.494 177.037 176.600 -0.095 0.000 1.029 1403 K CA -0.047 56.171 56.287 -0.115 0.000 1.177 1403 K CB -0.195 32.236 32.500 -0.116 0.000 0.902 1403 K HN -0.094 nan 8.250 nan 0.000 0.501 1404 S N 0.150 115.799 115.700 -0.086 0.000 2.549 1404 S HA 0.228 4.698 4.470 0.000 0.000 0.297 1404 S C 0.957 175.548 174.600 -0.014 0.000 1.115 1404 S CA -0.520 57.662 58.200 -0.029 0.000 1.059 1404 S CB 1.862 65.078 63.200 0.027 0.000 1.046 1404 S HN 0.185 nan 8.310 nan 0.000 0.506 1405 E N 2.351 122.551 120.200 -0.000 0.000 2.140 1405 E HA 0.084 4.434 4.350 0.000 0.000 0.191 1405 E C 1.614 178.223 176.600 0.015 0.000 0.973 1405 E CA 0.685 57.086 56.400 0.001 0.000 0.829 1405 E CB -0.188 29.512 29.700 0.000 0.000 0.781 1405 E HN 0.615 nan 8.360 nan 0.000 0.466 1406 L N -0.262 120.979 121.223 0.029 0.000 2.109 1406 L HA -0.038 4.302 4.340 0.000 0.000 0.207 1406 L C 1.861 178.761 176.870 0.050 0.000 1.086 1406 L CA 1.177 56.042 54.840 0.041 0.000 0.760 1406 L CB -0.143 41.947 42.059 0.051 0.000 0.910 1406 L HN 0.063 nan 8.230 nan 0.000 0.437 1407 V N -0.860 119.086 119.914 0.054 0.000 2.970 1407 V HA -0.120 4.000 4.120 0.000 0.000 0.260 1407 V C 2.418 178.527 176.094 0.025 0.000 1.100 1407 V CA 1.315 63.645 62.300 0.050 0.000 1.122 1407 V CB -0.832 31.017 31.823 0.042 0.000 0.721 1407 V HN 0.695 nan 8.190 nan 0.000 0.483 1408 S N -0.421 115.286 115.700 0.012 0.000 2.503 1408 S HA 0.014 4.484 4.470 0.000 0.000 0.217 1408 S C 1.983 176.590 174.600 0.012 0.000 0.999 1408 S CA 0.130 58.332 58.200 0.004 0.000 0.914 1408 S CB -0.228 62.967 63.200 -0.008 0.000 0.782 1408 S HN 0.478 nan 8.310 nan 0.000 0.520 1409 R N 1.387 121.898 120.500 0.019 0.000 2.115 1409 R HA 0.209 4.549 4.340 0.000 0.000 0.230 1409 R C 1.101 177.416 176.300 0.025 0.000 1.111 1409 R CA 0.895 57.006 56.100 0.020 0.000 0.976 1409 R CB -0.526 29.787 30.300 0.022 0.000 0.870 1409 R HN 0.631 nan 8.270 nan 0.000 0.445 1410 G N 0.146 108.969 108.800 0.039 0.000 2.663 1410 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 1410 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 1410 G C -2.615 172.320 174.900 0.057 0.000 1.288 1410 G CA -0.620 44.509 45.100 0.049 0.000 0.836 1410 G HN 0.119 nan 8.290 nan 0.000 0.584 1411 P HA 0.494 nan 4.420 nan 0.000 0.297 1411 P C 0.270 177.557 177.300 -0.021 0.000 1.303 1411 P CA -0.307 62.805 63.100 0.020 0.000 0.753 1411 P CB 0.403 32.082 31.700 -0.035 0.000 1.281 1412 V N 0.044 119.920 119.914 -0.064 0.000 2.387 1412 V HA 0.020 4.140 4.120 0.000 0.000 0.260 1412 V C 2.129 178.198 176.094 -0.043 0.000 1.054 1412 V CA 0.575 62.849 62.300 -0.044 0.000 0.967 1412 V CB -0.785 31.010 31.823 -0.047 0.000 1.036 1412 V HN 0.855 nan 8.190 nan 0.000 0.481 1413 S N 5.693 121.380 115.700 -0.023 0.000 2.830 1413 S HA -0.271 4.199 4.470 0.000 0.000 0.390 1413 S C 0.577 175.168 174.600 -0.016 0.000 1.406 1413 S CA 2.807 60.997 58.200 -0.015 0.000 1.397 1413 S CB -1.215 61.979 63.200 -0.010 0.000 1.403 1413 S HN 0.921 nan 8.310 nan 0.000 0.467 1414 P HA 0.206 nan 4.420 nan 0.000 0.225 1414 P C 0.456 177.748 177.300 -0.013 0.000 1.156 1414 P CA 0.316 63.411 63.100 -0.008 0.000 0.787 1414 P CB -0.099 31.601 31.700 0.000 0.000 0.802 1415 L N 1.504 122.700 121.223 -0.045 0.000 2.436 1415 L HA 0.147 4.488 4.340 0.000 0.000 0.265 1415 L C 0.820 177.663 176.870 -0.045 0.000 1.168 1415 L CA -0.391 54.401 54.840 -0.081 0.000 0.815 1415 L CB 0.679 42.587 42.059 -0.252 0.000 1.109 1415 L HN 0.045 nan 8.230 nan 0.000 0.462 1416 Q N 3.359 123.156 119.800 -0.005 0.000 2.259 1416 Q HA 0.460 4.800 4.340 0.000 0.000 0.246 1416 Q C -2.417 173.646 176.000 0.105 0.000 0.920 1416 Q CA -1.953 53.871 55.803 0.036 0.000 0.895 1416 Q CB 0.240 28.993 28.738 0.025 0.000 1.220 1416 Q HN 0.385 nan 8.270 nan 0.000 0.439 1417 P HA -0.019 nan 4.420 nan 0.000 0.265 1417 P C -1.034 176.321 177.300 0.093 0.000 1.193 1417 P CA 0.416 63.578 63.100 0.102 0.000 0.765 1417 P CB 0.402 32.131 31.700 0.048 0.000 0.823 1418 D N 3.086 123.544 120.400 0.097 0.000 2.472 1418 D HA 0.027 4.667 4.640 0.000 0.000 0.248 1418 D C 0.709 176.966 176.300 -0.073 0.000 1.271 1418 D CA -0.311 53.666 54.000 -0.038 0.000 0.888 1418 D CB 0.583 41.274 40.800 -0.183 0.000 1.337 1418 D HN 0.021 nan 8.370 nan 0.000 0.526 1419 K N 0.266 120.639 120.400 -0.044 0.000 2.013 1419 K HA -0.166 4.154 4.320 0.000 0.000 0.225 1419 K C 1.893 178.455 176.600 -0.063 0.000 1.056 1419 K CA 1.235 57.493 56.287 -0.048 0.000 0.971 1419 K CB -0.965 31.490 32.500 -0.074 0.000 0.731 1419 K HN 0.233 nan 8.250 nan 0.000 0.450 1420 V N 1.622 121.477 119.914 -0.098 0.000 2.250 1420 V HA -0.250 3.871 4.120 0.000 0.000 0.250 1420 V C 2.629 178.648 176.094 -0.125 0.000 1.060 1420 V CA 2.065 64.305 62.300 -0.101 0.000 1.030 1420 V CB -0.556 31.197 31.823 -0.117 0.000 0.643 1420 V HN 0.091 nan 8.190 nan 0.000 0.445 1421 V N -0.549 119.237 119.914 -0.214 0.000 2.594 1421 V HA -0.234 3.886 4.120 0.000 0.000 0.253 1421 V C 2.295 178.228 176.094 -0.269 0.000 1.069 1421 V CA 1.875 63.984 62.300 -0.318 0.000 1.082 1421 V CB -0.671 30.791 31.823 -0.601 0.000 0.680 1421 V HN 0.640 nan 8.190 nan 0.000 0.469 1422 E N -0.511 119.599 120.200 -0.150 0.000 2.021 1422 E HA -0.159 4.191 4.350 0.000 0.000 0.189 1422 E C 2.060 178.668 176.600 0.013 0.000 0.980 1422 E CA 1.240 57.644 56.400 0.008 0.000 0.803 1422 E CB -0.246 29.506 29.700 0.088 0.000 0.766 1422 E HN 0.524 nan 8.360 nan 0.000 0.449 1423 F N 2.081 121.951 119.950 -0.133 0.000 2.063 1423 F HA -0.264 4.263 4.527 0.000 0.000 0.298 1423 F C 2.020 177.686 175.800 -0.223 0.000 1.109 1423 F CA 1.523 59.432 58.000 -0.151 0.000 1.212 1423 F CB -0.382 38.517 39.000 -0.168 0.000 0.973 1423 F HN -0.056 nan 8.300 nan 0.000 0.480 1424 L N -0.902 120.154 121.223 -0.279 0.000 2.042 1424 L HA -0.243 4.097 4.340 0.000 0.000 0.210 1424 L C 2.582 179.087 176.870 -0.609 0.000 1.076 1424 L CA 1.754 56.258 54.840 -0.560 0.000 0.749 1424 L CB -0.963 40.722 42.059 -0.623 0.000 0.893 1424 L HN 0.175 nan 8.230 nan 0.000 0.432 1425 S N -0.843 114.654 115.700 -0.338 0.000 2.603 1425 S HA -0.005 4.465 4.470 0.000 0.000 0.229 1425 S C 1.504 176.130 174.600 0.043 0.000 0.972 1425 S CA 0.850 59.067 58.200 0.029 0.000 0.935 1425 S CB -0.012 63.306 63.200 0.197 0.000 0.769 1425 S HN 0.558 nan 8.310 nan 0.000 0.536 1426 G N -0.689 108.046 108.800 -0.109 0.000 2.739 1426 G HA2 0.109 4.069 3.960 0.000 0.000 0.200 1426 G HA3 0.109 4.069 3.960 0.000 0.000 0.200 1426 G C 1.380 176.172 174.900 -0.180 0.000 1.069 1426 G CA 0.322 45.373 45.100 -0.083 0.000 0.768 1426 G HN 0.482 nan 8.290 nan 0.000 0.565 1427 S N -0.195 115.230 115.700 -0.459 0.000 2.395 1427 S HA 0.119 4.589 4.470 0.000 0.000 0.225 1427 S C 0.409 174.680 174.600 -0.547 0.000 1.027 1427 S CA 0.397 58.181 58.200 -0.694 0.000 0.965 1427 S CB -0.196 62.180 63.200 -1.373 0.000 0.812 1427 S HN 0.454 nan 8.310 nan 0.000 0.482 1428 Y N 0.364 120.590 120.300 -0.124 0.000 2.562 1428 Y HA 0.519 5.069 4.550 0.000 0.000 0.363 1428 Y C 0.871 176.883 175.900 0.187 0.000 0.991 1428 Y CA -0.840 57.265 58.100 0.008 0.000 1.121 1428 Y CB 0.372 38.865 38.460 0.055 0.000 1.159 1428 Y HN 0.168 nan 8.280 nan 0.000 0.651 1429 A N 0.967 123.928 122.820 0.235 0.000 2.261 1429 A HA 0.423 4.743 4.320 0.000 0.000 0.208 1429 A C 1.075 178.762 177.584 0.172 0.000 1.223 1429 A CA 0.679 52.849 52.037 0.223 0.000 0.833 1429 A CB -0.433 18.652 19.000 0.142 0.000 0.830 1429 A HN 0.632 nan 8.150 nan 0.000 0.483 1430 G N -1.164 107.727 108.800 0.151 0.000 2.660 1430 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 1430 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 1430 G C -1.047 173.875 174.900 0.037 0.000 1.369 1430 G CA -0.663 44.490 45.100 0.089 0.000 0.912 1430 G HN 0.123 nan 8.290 nan 0.000 0.479 1431 L N 0.511 121.738 121.223 0.007 0.000 2.331 1431 L HA 0.774 5.114 4.340 0.000 0.000 0.275 1431 L C 0.074 176.928 176.870 -0.028 0.000 1.022 1431 L CA -0.949 53.864 54.840 -0.046 0.000 0.812 1431 L CB 2.201 44.209 42.059 -0.085 0.000 1.257 1431 L HN 0.537 nan 8.230 nan 0.000 0.435 1432 S N 2.700 118.365 115.700 -0.058 0.000 2.737 1432 S HA 0.385 4.855 4.470 0.000 0.000 0.269 1432 S C -0.982 173.622 174.600 0.007 0.000 1.150 1432 S CA -0.616 57.580 58.200 -0.006 0.000 1.077 1432 S CB 0.921 64.115 63.200 -0.010 0.000 1.075 1432 S HN 0.450 nan 8.310 nan 0.000 0.476 1433 L N 4.234 125.479 121.223 0.036 0.000 2.453 1433 L HA 0.754 5.094 4.340 0.000 0.000 0.261 1433 L C 0.016 176.895 176.870 0.015 0.000 1.179 1433 L CA 0.571 55.422 54.840 0.019 0.000 0.813 1433 L CB 1.563 43.673 42.059 0.086 0.000 1.110 1433 L HN 0.574 nan 8.230 nan 0.000 0.466 1434 S N 1.797 117.419 115.700 -0.131 0.000 2.552 1434 S HA 0.838 5.308 4.470 0.000 0.000 0.314 1434 S C -0.893 173.658 174.600 -0.081 0.000 1.099 1434 S CA -0.186 57.884 58.200 -0.216 0.000 1.070 1434 S CB 0.344 63.139 63.200 -0.676 0.000 0.998 1434 S HN 0.971 nan 8.310 nan 0.000 0.474 1435 S N 3.959 119.622 115.700 -0.062 0.000 2.720 1435 S HA 0.664 5.134 4.470 0.000 0.000 0.287 1435 S C -0.534 173.960 174.600 -0.175 0.000 1.168 1435 S CA -1.390 56.715 58.200 -0.159 0.000 0.832 1435 S CB 0.859 64.016 63.200 -0.072 0.000 1.166 1435 S HN 0.910 nan 8.310 nan 0.000 0.493 1436 R N 0.199 120.509 120.500 -0.317 0.000 2.649 1436 R HA 0.406 4.746 4.340 0.000 0.000 0.270 1436 R C 0.101 176.393 176.300 -0.014 0.000 1.105 1436 R CA -0.906 55.092 56.100 -0.170 0.000 1.193 1436 R CB 0.271 30.433 30.300 -0.231 0.000 1.120 1436 R HN 0.793 nan 8.270 nan 0.000 0.561 1437 R N 0.691 121.198 120.500 0.011 0.000 2.357 1437 R HA 0.062 4.402 4.340 0.000 0.000 0.330 1437 R C -0.322 176.036 176.300 0.097 0.000 1.102 1437 R CA -0.326 55.803 56.100 0.048 0.000 0.974 1437 R CB 0.245 30.558 30.300 0.021 0.000 1.002 1437 R HN 0.703 nan 8.270 nan 0.000 0.463 1438 C N 5.596 124.981 119.300 0.143 0.000 3.837 1438 C HA 0.033 4.493 4.460 0.000 0.000 0.585 1438 C C 0.381 175.407 174.990 0.060 0.000 1.112 1438 C CA -0.468 58.634 59.018 0.140 0.000 1.153 1438 C CB -2.227 25.582 27.740 0.115 0.000 1.405 1438 C HN 0.834 nan 8.230 nan 0.000 0.646 1453 T N 0.480 114.978 114.554 -0.092 0.000 3.410 1453 T HA 0.479 4.829 4.350 0.000 0.000 0.328 1453 T C -1.312 173.253 174.700 -0.224 0.000 1.567 1453 T CA -0.955 61.084 62.100 -0.101 0.000 1.626 1453 T CB 1.131 69.971 68.868 -0.046 0.000 0.939 1453 T HN 0.070 nan 8.240 nan 0.000 0.656 1454 P HA 0.075 nan 4.420 nan 0.000 0.221 1454 P C -0.086 176.701 177.300 -0.854 0.000 1.150 1454 P CA 0.276 62.840 63.100 -0.892 0.000 0.800 1454 P CB 0.003 30.698 31.700 -1.675 0.000 0.787 1455 F N 1.549 121.265 119.950 -0.391 0.000 2.467 1455 F HA 0.294 4.821 4.527 0.000 0.000 0.349 1455 F C 1.907 177.634 175.800 -0.121 0.000 1.182 1455 F CA -0.899 56.970 58.000 -0.217 0.000 1.279 1455 F CB -0.002 38.943 39.000 -0.092 0.000 1.626 1455 F HN -0.191 nan 8.300 nan 0.000 0.596 1456 K N 1.512 121.935 120.400 0.039 0.000 2.001 1456 K HA -0.196 4.124 4.320 0.000 0.000 0.223 1456 K C 0.636 177.361 176.600 0.210 0.000 1.055 1456 K CA 2.306 58.652 56.287 0.098 0.000 0.965 1456 K CB 0.022 32.579 32.500 0.094 0.000 0.730 1456 K HN 0.712 nan 8.250 nan 0.000 0.449 1457 H N -4.233 114.881 119.070 0.072 0.000 2.917 1457 H HA 0.402 4.958 4.556 0.000 0.000 0.269 1457 H C -1.497 173.860 175.328 0.049 0.000 1.488 1457 H CA -0.895 55.183 56.048 0.050 0.000 1.173 1457 H CB 0.730 30.517 29.762 0.041 0.000 1.868 1457 H HN -0.035 nan 8.280 nan 0.000 0.600 1458 V N 0.122 120.089 119.914 0.089 0.000 2.735 1458 V HA 0.722 4.842 4.120 0.000 0.000 0.310 1458 V C -0.271 175.850 176.094 0.044 0.000 1.061 1458 V CA -0.220 62.062 62.300 -0.029 0.000 0.913 1458 V CB 1.337 33.115 31.823 -0.076 0.000 1.005 1458 V HN 1.088 nan 8.190 nan 0.000 0.428 1459 A N 4.893 127.659 122.820 -0.089 0.000 2.386 1459 A HA 0.897 5.217 4.320 0.000 0.000 0.311 1459 A C -1.084 176.367 177.584 -0.221 0.000 1.068 1459 A CA -0.609 51.309 52.037 -0.198 0.000 0.743 1459 A CB 1.177 19.831 19.000 -0.576 0.000 1.258 1459 A HN 0.769 nan 8.150 nan 0.000 0.429 1460 L N 1.619 122.706 121.223 -0.227 0.000 2.312 1460 L HA 0.639 4.979 4.340 0.000 0.000 0.281 1460 L C 0.018 176.707 176.870 -0.303 0.000 1.070 1460 L CA -0.462 54.275 54.840 -0.171 0.000 0.805 1460 L CB 0.911 42.903 42.059 -0.112 0.000 1.174 1460 L HN 0.983 nan 8.230 nan 0.000 0.434 1461 C N -0.543 118.678 119.300 -0.130 0.000 3.320 1461 C HA 0.353 4.813 4.460 0.000 0.000 0.335 1461 C C 1.392 176.425 174.990 0.071 0.000 1.430 1461 C CA -0.276 58.682 59.018 -0.100 0.000 1.271 1461 C CB 1.299 28.970 27.740 -0.115 0.000 1.609 1461 C HN 0.863 nan 8.230 nan 0.000 0.457 1462 S N 0.030 115.768 115.700 0.064 0.000 2.447 1462 S HA 0.213 4.683 4.470 0.000 0.000 0.233 1462 S C 0.394 175.029 174.600 0.058 0.000 1.006 1462 S CA 1.251 59.488 58.200 0.062 0.000 0.957 1462 S CB -0.663 62.541 63.200 0.007 0.000 0.773 1462 S HN 1.687 nan 8.310 nan 0.000 0.507 1463 V N -0.245 119.699 119.914 0.050 0.000 2.950 1463 V HA 0.674 4.794 4.120 0.000 0.000 0.295 1463 V C 0.293 176.416 176.094 0.049 0.000 1.297 1463 V CA -0.746 61.587 62.300 0.054 0.000 0.962 1463 V CB 1.089 32.940 31.823 0.047 0.000 1.081 1463 V HN 0.310 nan 8.190 nan 0.000 0.432 1464 G N 1.372 110.205 108.800 0.056 0.000 2.537 1464 G HA2 0.485 4.445 3.960 0.000 0.000 0.273 1464 G HA3 0.485 4.445 3.960 0.000 0.000 0.273 1464 G C 0.373 175.305 174.900 0.053 0.000 1.189 1464 G CA -0.429 44.703 45.100 0.054 0.000 0.881 1464 G HN 0.776 nan 8.290 nan 0.000 0.535 1465 R N -0.283 120.253 120.500 0.059 0.000 2.080 1465 R HA 0.047 4.387 4.340 0.000 0.000 0.222 1465 R C 1.041 177.365 176.300 0.041 0.000 1.107 1465 R CA 0.500 56.629 56.100 0.050 0.000 0.980 1465 R CB 0.021 30.355 30.300 0.058 0.000 0.879 1465 R HN 0.456 nan 8.270 nan 0.000 0.439 1466 R N 1.168 121.701 120.500 0.054 0.000 2.582 1466 R HA 0.192 4.533 4.340 0.000 0.000 0.271 1466 R C 0.026 176.361 176.300 0.057 0.000 1.078 1466 R CA -0.446 55.687 56.100 0.056 0.000 1.127 1466 R CB 0.602 30.947 30.300 0.075 0.000 1.038 1466 R HN -0.054 nan 8.270 nan 0.000 0.500 1467 R N 0.285 120.819 120.500 0.056 0.000 2.500 1467 R HA 0.242 4.582 4.340 0.000 0.000 0.277 1467 R C 0.528 176.915 176.300 0.145 0.000 1.026 1467 R CA 0.077 56.233 56.100 0.093 0.000 1.058 1467 R CB 1.320 31.646 30.300 0.044 0.000 1.078 1467 R HN 0.985 nan 8.270 nan 0.000 0.509 1468 G N 0.899 109.819 108.800 0.199 0.000 2.248 1468 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 1468 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 1468 G C 0.238 175.228 174.900 0.150 0.000 1.085 1468 G CA 0.533 45.714 45.100 0.136 0.000 0.845 1468 G HN 0.634 nan 8.290 nan 0.000 0.494 1469 T N -2.078 112.572 114.554 0.160 0.000 3.293 1469 T HA 0.559 4.909 4.350 0.000 0.000 0.276 1469 T C 0.750 175.544 174.700 0.156 0.000 1.003 1469 T CA -0.250 61.944 62.100 0.156 0.000 0.916 1469 T CB 0.947 69.874 68.868 0.099 0.000 1.134 1469 T HN 0.871 nan 8.240 nan 0.000 0.530 1470 L N 2.608 123.952 121.223 0.201 0.000 2.516 1470 L HA 0.452 4.792 4.340 0.000 0.000 0.288 1470 L C 0.324 177.306 176.870 0.186 0.000 1.246 1470 L CA -0.010 54.941 54.840 0.185 0.000 0.844 1470 L CB -0.123 42.047 42.059 0.185 0.000 1.106 1470 L HN 0.466 nan 8.230 nan 0.000 0.509 1471 A N 5.396 128.291 122.820 0.124 0.000 2.399 1471 A HA 0.558 4.878 4.320 0.000 0.000 0.327 1471 A C -0.700 176.874 177.584 -0.017 0.000 1.367 1471 A CA -0.615 51.412 52.037 -0.016 0.000 0.842 1471 A CB 0.238 19.163 19.000 -0.126 0.000 1.142 1471 A HN 0.478 nan 8.150 nan 0.000 0.495 1472 V N 3.901 123.880 119.914 0.109 0.000 2.387 1472 V HA 0.107 4.227 4.120 0.000 0.000 0.260 1472 V C -0.582 175.611 176.094 0.165 0.000 1.054 1472 V CA 0.254 62.668 62.300 0.191 0.000 0.967 1472 V CB -0.812 31.130 31.823 0.198 0.000 1.036 1472 V HN 0.684 nan 8.190 nan 0.000 0.481 1473 Y N 3.337 123.809 120.300 0.286 0.000 2.323 1473 Y HA 0.711 5.261 4.550 0.000 0.000 0.331 1473 Y C 0.846 176.922 175.900 0.293 0.000 1.092 1473 Y CA 0.188 58.431 58.100 0.238 0.000 1.150 1473 Y CB 1.929 40.466 38.460 0.128 0.000 1.200 1473 Y HN 0.713 nan 8.280 nan 0.000 0.472 1474 G N 1.615 110.673 108.800 0.432 0.000 2.866 1474 G HA2 0.412 4.372 3.960 0.000 0.000 0.289 1474 G HA3 0.412 4.372 3.960 0.000 0.000 0.289 1474 G C -0.099 174.919 174.900 0.198 0.000 1.396 1474 G CA -0.772 44.510 45.100 0.303 0.000 0.848 1474 G HN 0.400 nan 8.290 nan 0.000 0.515 1475 R N -0.731 119.805 120.500 0.061 0.000 2.279 1475 R HA 0.202 4.542 4.340 0.000 0.000 0.195 1475 R C -0.538 175.898 176.300 0.225 0.000 0.905 1475 R CA 0.125 56.291 56.100 0.111 0.000 1.044 1475 R CB 0.576 30.851 30.300 -0.043 0.000 1.056 1475 R HN 0.513 nan 8.270 nan 0.000 0.535 1476 D N 1.072 121.559 120.400 0.146 0.000 2.408 1476 D HA 0.183 4.823 4.640 0.000 0.000 0.243 1476 D C -1.775 174.530 176.300 0.008 0.000 1.075 1476 D CA -2.372 51.671 54.000 0.072 0.000 0.832 1476 D CB 2.374 43.244 40.800 0.116 0.000 1.162 1476 D HN -0.160 nan 8.370 nan 0.000 0.515 1477 P HA -0.134 nan 4.420 nan 0.000 0.219 1477 P C 0.834 178.081 177.300 -0.088 0.000 1.146 1477 P CA 0.857 63.679 63.100 -0.464 0.000 0.808 1477 P CB 0.761 31.935 31.700 -0.877 0.000 0.779 1478 E N -0.910 119.275 120.200 -0.026 0.000 2.046 1478 E HA -0.150 4.200 4.350 0.000 0.000 0.190 1478 E C 1.929 178.599 176.600 0.116 0.000 0.982 1478 E CA 0.834 57.255 56.400 0.036 0.000 0.800 1478 E CB -0.807 28.918 29.700 0.041 0.000 0.756 1478 E HN 0.310 nan 8.360 nan 0.000 0.449 1479 W N 2.072 123.373 121.300 0.001 0.000 2.342 1479 W HA -0.234 4.426 4.660 0.000 0.000 0.297 1479 W C 2.206 178.776 176.519 0.085 0.000 1.213 1479 W CA 2.488 59.860 57.345 0.045 0.000 1.251 1479 W CB -0.071 29.430 29.460 0.068 0.000 1.136 1479 W HN -0.005 nan 8.180 nan 0.000 0.526 1480 V N -1.149 118.979 119.914 0.356 0.000 2.809 1480 V HA -0.176 3.944 4.120 0.000 0.000 0.256 1480 V C 1.944 178.198 176.094 0.266 0.000 1.080 1480 V CA 2.310 64.788 62.300 0.298 0.000 1.102 1480 V CB -1.539 30.513 31.823 0.382 0.000 0.705 1480 V HN 0.303 nan 8.190 nan 0.000 0.475 1481 T N -2.772 111.882 114.554 0.166 0.000 2.809 1481 T HA -0.128 4.222 4.350 0.000 0.000 0.260 1481 T C 1.926 176.655 174.700 0.048 0.000 1.039 1481 T CA 0.960 63.139 62.100 0.132 0.000 1.141 1481 T CB -0.570 68.283 68.868 -0.024 0.000 0.869 1481 T HN 0.398 nan 8.240 nan 0.000 0.437 1482 Q N 0.707 120.459 119.800 -0.080 0.000 2.522 1482 Q HA -0.005 4.335 4.340 0.000 0.000 0.216 1482 Q C 2.066 177.918 176.000 -0.247 0.000 0.986 1482 Q CA 0.969 56.675 55.803 -0.162 0.000 0.901 1482 Q CB -0.369 28.245 28.738 -0.206 0.000 0.954 1482 Q HN 0.420 nan 8.270 nan 0.000 0.502 1483 R N -0.963 119.356 120.500 -0.302 0.000 2.297 1483 R HA 0.082 4.422 4.340 0.000 0.000 0.197 1483 R C -0.270 175.734 176.300 -0.493 0.000 0.943 1483 R CA 0.146 55.961 56.100 -0.475 0.000 1.038 1483 R CB 0.351 30.271 30.300 -0.634 0.000 0.957 1483 R HN -0.020 nan 8.270 nan 0.000 0.484 1484 F N 0.220 120.106 119.950 -0.107 0.000 2.291 1484 F HA 0.343 4.870 4.527 0.000 0.000 0.368 1484 F C -1.488 174.277 175.800 -0.058 0.000 1.085 1484 F CA -2.765 55.217 58.000 -0.031 0.000 1.165 1484 F CB 1.600 40.595 39.000 -0.009 0.000 1.429 1484 F HN -0.105 nan 8.300 nan 0.000 0.503 1485 P HA -0.254 nan 4.420 nan 0.000 0.219 1485 P C 0.885 178.206 177.300 0.035 0.000 1.161 1485 P CA 1.867 64.972 63.100 0.008 0.000 0.909 1485 P CB 0.217 31.909 31.700 -0.014 0.000 0.793 1486 D N -1.044 119.409 120.400 0.088 0.000 2.190 1486 D HA -0.111 4.529 4.640 0.000 0.000 0.200 1486 D C 0.501 176.826 176.300 0.041 0.000 0.992 1486 D CA 0.586 54.634 54.000 0.079 0.000 0.854 1486 D CB -0.738 40.144 40.800 0.137 0.000 0.936 1486 D HN 0.182 nan 8.370 nan 0.000 0.462 1487 L N 1.603 122.830 121.223 0.008 0.000 2.534 1487 L HA 0.085 4.425 4.340 0.000 0.000 0.271 1487 L C 1.298 178.114 176.870 -0.089 0.000 1.178 1487 L CA -0.306 54.461 54.840 -0.122 0.000 0.907 1487 L CB 0.221 42.118 42.059 -0.271 0.000 1.164 1487 L HN 0.139 nan 8.230 nan 0.000 0.482 1488 T N 0.259 114.760 114.554 -0.087 0.000 2.771 1488 T HA 0.412 4.762 4.350 0.000 0.000 0.290 1488 T C 1.094 175.751 174.700 -0.071 0.000 1.005 1488 T CA -0.053 62.011 62.100 -0.061 0.000 0.944 1488 T CB 1.473 70.314 68.868 -0.044 0.000 1.147 1488 T HN 0.592 nan 8.240 nan 0.000 0.534 1489 A N 0.301 123.090 122.820 -0.051 0.000 1.903 1489 A HA 0.418 4.738 4.320 0.000 0.000 0.213 1489 A C 2.625 180.181 177.584 -0.046 0.000 1.185 1489 A CA 1.207 53.215 52.037 -0.048 0.000 0.628 1489 A CB -1.433 17.548 19.000 -0.033 0.000 0.830 1489 A HN 1.223 nan 8.150 nan 0.000 0.446 1490 A N -0.052 122.745 122.820 -0.038 0.000 2.019 1490 A HA -0.141 4.179 4.320 0.000 0.000 0.219 1490 A C 1.669 179.227 177.584 -0.043 0.000 1.164 1490 A CA 1.851 53.869 52.037 -0.032 0.000 0.644 1490 A CB -0.441 18.547 19.000 -0.021 0.000 0.805 1490 A HN 0.438 nan 8.150 nan 0.000 0.449 1491 D N -0.359 120.002 120.400 -0.065 0.000 2.103 1491 D HA -0.067 4.573 4.640 0.000 0.000 0.199 1491 D C 2.240 178.470 176.300 -0.116 0.000 0.978 1491 D CA 0.974 54.915 54.000 -0.097 0.000 0.829 1491 D CB -0.291 40.423 40.800 -0.143 0.000 0.981 1491 D HN 0.429 nan 8.370 nan 0.000 0.464 1492 R N 0.661 121.090 120.500 -0.118 0.000 2.115 1492 R HA -0.087 4.253 4.340 0.000 0.000 0.230 1492 R C 1.545 177.808 176.300 -0.062 0.000 1.111 1492 R CA 0.979 57.016 56.100 -0.106 0.000 0.976 1492 R CB -0.101 30.143 30.300 -0.094 0.000 0.870 1492 R HN 0.186 nan 8.270 nan 0.000 0.445 1493 D N 0.194 120.566 120.400 -0.047 0.000 2.078 1493 D HA -0.107 4.533 4.640 0.000 0.000 0.193 1493 D C 2.001 178.288 176.300 -0.022 0.000 0.990 1493 D CA 1.662 55.645 54.000 -0.029 0.000 0.827 1493 D CB -0.776 40.011 40.800 -0.022 0.000 0.975 1493 D HN 0.323 nan 8.370 nan 0.000 0.451 1494 G N 0.465 109.251 108.800 -0.023 0.000 2.485 1494 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 1494 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 1494 G C 1.736 176.629 174.900 -0.012 0.000 1.115 1494 G CA 0.513 45.605 45.100 -0.013 0.000 0.751 1494 G HN 0.235 nan 8.290 nan 0.000 0.567 1495 L N -0.850 120.359 121.223 -0.023 0.000 2.131 1495 L HA 0.124 4.464 4.340 0.000 0.000 0.206 1495 L C 2.915 179.781 176.870 -0.007 0.000 1.087 1495 L CA 0.801 55.634 54.840 -0.012 0.000 0.767 1495 L CB -0.262 41.784 42.059 -0.022 0.000 0.917 1495 L HN 0.139 nan 8.230 nan 0.000 0.441 1496 R N 0.079 120.571 120.500 -0.014 0.000 2.070 1496 R HA -0.181 4.159 4.340 0.000 0.000 0.233 1496 R C 2.368 178.669 176.300 0.001 0.000 1.137 1496 R CA 1.499 57.592 56.100 -0.010 0.000 0.945 1496 R CB -0.371 29.920 30.300 -0.014 0.000 0.845 1496 R HN 0.334 nan 8.270 nan 0.000 0.430 1497 A N 0.704 123.525 122.820 0.002 0.000 1.958 1497 A HA -0.290 4.030 4.320 0.000 0.000 0.221 1497 A C 2.048 179.642 177.584 0.016 0.000 1.178 1497 A CA 1.780 53.823 52.037 0.009 0.000 0.642 1497 A CB -0.551 18.453 19.000 0.008 0.000 0.816 1497 A HN 0.529 nan 8.150 nan 0.000 0.453 1498 Q N -2.266 117.543 119.800 0.015 0.000 1.990 1498 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 1498 Q C 2.396 178.416 176.000 0.034 0.000 0.980 1498 Q CA 2.024 57.840 55.803 0.022 0.000 0.832 1498 Q CB -0.393 28.354 28.738 0.014 0.000 0.897 1498 Q HN 0.955 nan 8.270 nan 0.000 0.427 1499 W N 1.065 122.384 121.300 0.032 0.000 2.584 1499 W HA 0.153 4.813 4.660 0.000 0.000 0.264 1499 W C 1.535 178.092 176.519 0.063 0.000 1.264 1499 W CA 0.558 57.934 57.345 0.052 0.000 1.306 1499 W CB -1.031 28.451 29.460 0.036 0.000 1.110 1499 W HN 0.328 nan 8.180 nan 0.000 0.606 1511 G N 2.890 111.692 108.800 0.004 0.000 2.531 1511 G HA2 -0.278 3.682 3.960 0.000 0.000 0.274 1511 G HA3 -0.278 3.682 3.960 0.000 0.000 0.274 1511 G C -0.579 174.336 174.900 0.024 0.000 1.159 1511 G CA 0.334 45.441 45.100 0.012 0.000 0.969 1511 G HN 0.496 nan 8.290 nan 0.000 0.554 1512 D N 2.767 123.192 120.400 0.042 0.000 2.401 1512 D HA 0.327 4.967 4.640 0.000 0.000 0.254 1512 D C 0.092 176.445 176.300 0.090 0.000 1.192 1512 D CA -0.999 53.044 54.000 0.071 0.000 0.885 1512 D CB 1.241 42.094 40.800 0.088 0.000 1.147 1512 D HN 0.153 nan 8.370 nan 0.000 0.478 1513 P HA -0.082 nan 4.420 nan 0.000 0.221 1513 P C 0.939 178.315 177.300 0.127 0.000 1.150 1513 P CA -0.013 63.137 63.100 0.083 0.000 0.800 1513 P CB 0.029 31.766 31.700 0.061 0.000 0.787 1514 F N 1.821 121.777 119.950 0.010 0.000 2.635 1514 F HA -0.071 4.456 4.527 0.000 0.000 0.379 1514 F C 1.497 177.306 175.800 0.014 0.000 1.094 1514 F CA 0.250 58.263 58.000 0.021 0.000 1.300 1514 F CB 0.589 39.633 39.000 0.073 0.000 1.035 1514 F HN -0.215 nan 8.300 nan 0.000 0.581 1515 R N 3.475 123.711 120.500 -0.440 0.000 2.592 1515 R HA 0.155 4.495 4.340 0.000 0.000 0.439 1515 R C -0.340 175.704 176.300 -0.427 0.000 0.995 1515 R CA -0.001 55.922 56.100 -0.296 0.000 1.141 1515 R CB 0.616 30.805 30.300 -0.184 0.000 1.495 1515 R HN 0.596 nan 8.270 nan 0.000 0.579 1516 S N 0.334 115.516 115.700 -0.862 0.000 2.998 1516 S HA 0.586 5.056 4.470 0.000 0.000 0.307 1516 S C -1.344 173.127 174.600 -0.214 0.000 1.063 1516 S CA -0.322 57.521 58.200 -0.596 0.000 0.895 1516 S CB 1.228 64.008 63.200 -0.699 0.000 1.362 1516 S HN 0.279 nan 8.310 nan 0.000 0.657 1517 D N -0.921 119.540 120.400 0.101 0.000 2.759 1517 D HA 0.355 4.995 4.640 0.000 0.000 0.321 1517 D C 0.688 177.214 176.300 0.376 0.000 1.267 1517 D CA 0.044 54.229 54.000 0.307 0.000 0.933 1517 D CB 0.328 41.181 40.800 0.087 0.000 1.431 1517 D HN 0.379 nan 8.370 nan 0.000 0.504 1518 S N -1.255 114.631 115.700 0.310 0.000 2.368 1518 S HA -0.221 4.249 4.470 0.000 0.000 0.225 1518 S C 1.627 176.492 174.600 0.442 0.000 1.030 1518 S CA 0.810 59.223 58.200 0.355 0.000 0.999 1518 S CB -0.828 62.551 63.200 0.298 0.000 0.844 1518 S HN 0.491 nan 8.310 nan 0.000 0.459 1519 Y N 2.815 123.196 120.300 0.135 0.000 2.403 1519 Y HA 0.159 4.710 4.550 0.000 0.000 0.291 1519 Y C 2.756 178.733 175.900 0.128 0.000 1.143 1519 Y CA -0.181 57.986 58.100 0.113 0.000 1.257 1519 Y CB -1.426 37.081 38.460 0.079 0.000 0.984 1519 Y HN 0.412 nan 8.280 nan 0.000 0.550 1520 G N -0.252 108.731 108.800 0.305 0.000 2.404 1520 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 1520 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 1520 G C 1.731 176.778 174.900 0.243 0.000 1.174 1520 G CA 0.617 45.844 45.100 0.212 0.000 0.780 1520 G HN 0.377 nan 8.290 nan 0.000 0.537 1521 L N 0.037 121.459 121.223 0.333 0.000 2.191 1521 L HA 0.030 4.370 4.340 0.000 0.000 0.212 1521 L C 2.787 179.898 176.870 0.402 0.000 1.103 1521 L CA 0.072 55.151 54.840 0.398 0.000 0.769 1521 L CB -0.374 41.996 42.059 0.519 0.000 0.908 1521 L HN 0.193 nan 8.230 nan 0.000 0.438 1522 L N 0.051 121.467 121.223 0.320 0.000 1.933 1522 L HA -0.221 4.119 4.340 0.000 0.000 0.220 1522 L C 2.480 179.509 176.870 0.265 0.000 1.078 1522 L CA 1.853 56.846 54.840 0.256 0.000 0.773 1522 L CB -1.129 41.000 42.059 0.116 0.000 0.890 1522 L HN 0.343 nan 8.230 nan 0.000 0.434 1523 G N -1.095 107.818 108.800 0.188 0.000 2.591 1523 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 1523 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 1523 G C 1.227 176.232 174.900 0.175 0.000 1.113 1523 G CA 1.090 46.286 45.100 0.160 0.000 0.740 1523 G HN 0.619 nan 8.290 nan 0.000 0.569 1524 N N -1.047 117.779 118.700 0.211 0.000 2.251 1524 N HA -0.086 4.654 4.740 0.000 0.000 0.181 1524 N C 1.766 177.359 175.510 0.139 0.000 1.019 1524 N CA 0.307 53.447 53.050 0.149 0.000 0.862 1524 N CB -0.102 38.456 38.487 0.117 0.000 0.992 1524 N HN 0.356 nan 8.380 nan 0.000 0.429 1525 Y N 1.273 121.646 120.300 0.123 0.000 2.256 1525 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 1525 Y C 2.434 178.370 175.900 0.060 0.000 1.155 1525 Y CA 0.868 59.018 58.100 0.083 0.000 1.203 1525 Y CB -0.468 38.028 38.460 0.059 0.000 0.980 1525 Y HN -0.062 nan 8.280 nan 0.000 0.530 1526 V N 0.213 120.268 119.914 0.236 0.000 2.214 1526 V HA -0.344 3.776 4.120 0.000 0.000 0.245 1526 V C 1.968 178.178 176.094 0.194 0.000 1.047 1526 V CA 2.176 64.593 62.300 0.196 0.000 0.998 1526 V CB -0.812 31.137 31.823 0.210 0.000 0.633 1526 V HN 0.284 nan 8.190 nan 0.000 0.446 1527 D N 0.383 120.897 120.400 0.190 0.000 2.218 1527 D HA -0.249 4.391 4.640 0.000 0.000 0.194 1527 D C 2.080 178.460 176.300 0.134 0.000 1.007 1527 D CA 1.964 56.069 54.000 0.175 0.000 0.879 1527 D CB -0.424 40.448 40.800 0.121 0.000 0.918 1527 D HN 0.507 nan 8.370 nan 0.000 0.449 1528 A N 0.256 123.122 122.820 0.076 0.000 1.897 1528 A HA -0.055 4.265 4.320 0.000 0.000 0.215 1528 A C 2.283 179.851 177.584 -0.026 0.000 1.181 1528 A CA 0.606 52.660 52.037 0.029 0.000 0.620 1528 A CB -0.717 18.284 19.000 0.001 0.000 0.821 1528 A HN 0.253 nan 8.150 nan 0.000 0.443 1529 L N -1.679 119.480 121.223 -0.106 0.000 2.556 1529 L HA -0.179 4.161 4.340 0.000 0.000 0.230 1529 L C 0.765 177.258 176.870 -0.628 0.000 1.163 1529 L CA 0.853 55.479 54.840 -0.357 0.000 0.819 1529 L CB -0.349 41.424 42.059 -0.477 0.000 0.939 1529 L HN 0.543 nan 8.230 nan 0.000 0.452 1530 Y N -1.476 118.851 120.300 0.046 0.000 2.716 1530 Y HA 0.301 4.851 4.550 0.000 0.000 0.260 1530 Y C 0.427 176.347 175.900 0.033 0.000 1.141 1530 Y CA -1.079 57.044 58.100 0.037 0.000 1.168 1530 Y CB 0.363 38.845 38.460 0.035 0.000 1.189 1530 Y HN -0.116 nan 8.280 nan 0.000 0.549 1531 I N 1.187 121.810 120.570 0.089 0.000 2.371 1531 I HA 0.165 4.335 4.170 0.000 0.000 0.290 1531 I C 0.707 176.858 176.117 0.057 0.000 1.028 1531 I CA -0.631 60.713 61.300 0.073 0.000 1.345 1531 I CB 0.926 38.955 38.000 0.049 0.000 1.407 1531 I HN 0.119 nan 8.210 nan 0.000 0.501 1532 R N 6.276 126.811 120.500 0.058 0.000 2.483 1532 R HA -0.009 4.331 4.340 0.000 0.000 0.329 1532 R C 0.048 176.364 176.300 0.027 0.000 0.961 1532 R CA 0.623 56.750 56.100 0.044 0.000 1.041 1532 R CB -0.360 29.962 30.300 0.037 0.000 0.930 1532 R HN 0.612 nan 8.270 nan 0.000 0.413 1533 E N 1.781 121.995 120.200 0.024 0.000 2.264 1533 E HA -0.356 3.994 4.350 0.000 0.000 0.223 1533 E C 0.372 176.983 176.600 0.019 0.000 1.220 1533 E CA 0.627 57.037 56.400 0.018 0.000 0.692 1533 E CB -0.662 29.043 29.700 0.009 0.000 1.203 1533 E HN 0.708 nan 8.360 nan 0.000 0.384 1534 R N 0.746 121.257 120.500 0.019 0.000 2.061 1534 R HA -0.101 4.239 4.340 0.000 0.000 0.230 1534 R C 2.203 178.522 176.300 0.032 0.000 1.140 1534 R CA 1.632 57.745 56.100 0.023 0.000 0.940 1534 R CB -0.064 30.243 30.300 0.012 0.000 0.839 1534 R HN 0.381 nan 8.270 nan 0.000 0.429 1535 L N 0.376 121.616 121.223 0.028 0.000 2.083 1535 L HA -0.079 4.261 4.340 0.000 0.000 0.209 1535 L C -0.792 176.106 176.870 0.047 0.000 1.083 1535 L CA 0.994 55.855 54.840 0.036 0.000 0.752 1535 L CB -1.205 40.871 42.059 0.029 0.000 0.899 1535 L HN 0.250 nan 8.230 nan 0.000 0.433 1536 P HA -0.137 nan 4.420 nan 0.000 0.217 1536 P C 1.440 178.783 177.300 0.073 0.000 1.151 1536 P CA 1.074 64.206 63.100 0.054 0.000 0.828 1536 P CB 0.117 31.840 31.700 0.037 0.000 0.788 1537 K N -0.325 120.106 120.400 0.051 0.000 2.097 1537 K HA -0.078 4.242 4.320 0.000 0.000 0.206 1537 K C 1.913 178.582 176.600 0.116 0.000 1.049 1537 K CA 1.176 57.491 56.287 0.046 0.000 0.933 1537 K CB -0.973 31.539 32.500 0.020 0.000 0.717 1537 K HN 0.033 nan 8.250 nan 0.000 0.442 1538 L N 0.058 121.342 121.223 0.101 0.000 2.005 1538 L HA -0.130 4.210 4.340 0.000 0.000 0.207 1538 L C 2.329 179.271 176.870 0.121 0.000 1.072 1538 L CA 1.293 56.200 54.840 0.111 0.000 0.744 1538 L CB -0.388 41.723 42.059 0.086 0.000 0.895 1538 L HN 0.086 nan 8.230 nan 0.000 0.433 1539 R N -0.851 119.711 120.500 0.104 0.000 2.139 1539 R HA -0.253 4.088 4.340 0.000 0.000 0.243 1539 R C 2.269 178.629 176.300 0.100 0.000 1.145 1539 R CA 1.975 58.126 56.100 0.084 0.000 0.976 1539 R CB -0.735 29.606 30.300 0.069 0.000 0.866 1539 R HN 0.382 nan 8.270 nan 0.000 0.449 1540 Y N 2.245 122.555 120.300 0.016 0.000 2.163 1540 Y HA -0.193 4.358 4.550 0.000 0.000 0.288 1540 Y C 1.842 177.749 175.900 0.011 0.000 1.136 1540 Y CA 1.598 59.705 58.100 0.011 0.000 1.147 1540 Y CB -0.096 38.371 38.460 0.012 0.000 0.987 1540 Y HN -0.016 nan 8.280 nan 0.000 0.509 1541 D N 0.557 121.108 120.400 0.252 0.000 2.149 1541 D HA -0.209 4.432 4.640 0.000 0.000 0.198 1541 D C 1.923 178.242 176.300 0.032 0.000 0.990 1541 D CA 1.419 55.513 54.000 0.156 0.000 0.839 1541 D CB -0.233 40.678 40.800 0.186 0.000 0.948 1541 D HN 0.428 nan 8.370 nan 0.000 0.460 1542 K N 0.604 121.017 120.400 0.022 0.000 1.963 1542 K HA -0.212 4.108 4.320 0.000 0.000 0.216 1542 K C 2.256 178.814 176.600 -0.070 0.000 1.045 1542 K CA 1.608 57.888 56.287 -0.011 0.000 0.954 1542 K CB -0.040 32.459 32.500 -0.001 0.000 0.732 1542 K HN -0.001 nan 8.250 nan 0.000 0.442 1543 Q N 0.832 120.572 119.800 -0.100 0.000 2.308 1543 Q HA -0.196 4.144 4.340 0.000 0.000 0.209 1543 Q C 1.817 177.703 176.000 -0.190 0.000 0.985 1543 Q CA 1.567 57.290 55.803 -0.133 0.000 0.881 1543 Q CB -0.381 28.276 28.738 -0.135 0.000 0.917 1543 Q HN 0.339 nan 8.270 nan 0.000 0.443 1544 L N 0.798 121.865 121.223 -0.260 0.000 2.013 1544 L HA -0.034 4.306 4.340 0.000 0.000 0.204 1544 L C 2.281 179.047 176.870 -0.173 0.000 1.081 1544 L CA 1.761 56.426 54.840 -0.292 0.000 0.751 1544 L CB -0.812 41.009 42.059 -0.397 0.000 0.901 1544 L HN 0.290 nan 8.230 nan 0.000 0.440 1545 V N -1.809 118.042 119.914 -0.104 0.000 2.867 1545 V HA 0.191 4.311 4.120 0.000 0.000 0.260 1545 V C 1.771 177.893 176.094 0.045 0.000 1.099 1545 V CA 1.224 63.522 62.300 -0.004 0.000 1.122 1545 V CB -0.943 31.038 31.823 0.262 0.000 0.708 1545 V HN 0.835 nan 8.190 nan 0.000 0.490 1546 G N -0.454 108.322 108.800 -0.040 0.000 2.258 1546 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 1546 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 1546 G C 0.255 175.088 174.900 -0.111 0.000 1.006 1546 G CA -0.031 45.030 45.100 -0.065 0.000 0.620 1546 G HN 0.990 nan 8.290 nan 0.000 0.511 1547 V N 4.102 123.918 119.914 -0.164 0.000 2.358 1547 V HA 0.180 4.301 4.120 0.000 0.000 0.234 1547 V C 1.473 177.477 176.094 -0.150 0.000 1.239 1547 V CA 1.167 63.311 62.300 -0.260 0.000 1.343 1547 V CB -1.338 30.243 31.823 -0.404 0.000 1.377 1547 V HN 0.544 nan 8.190 nan 0.000 0.487 1548 T N 2.628 117.107 114.554 -0.124 0.000 2.734 1548 T HA 0.033 4.384 4.350 0.000 0.000 0.314 1548 T C 1.379 176.035 174.700 -0.073 0.000 1.057 1548 T CA 0.239 62.290 62.100 -0.082 0.000 1.047 1548 T CB 0.820 69.644 68.868 -0.073 0.000 0.991 1548 T HN 0.863 nan 8.240 nan 0.000 0.540 1549 E N 0.681 120.856 120.200 -0.041 0.000 2.140 1549 E HA -0.054 4.296 4.350 0.000 0.000 0.191 1549 E C 1.092 177.672 176.600 -0.033 0.000 0.973 1549 E CA 0.132 56.519 56.400 -0.022 0.000 0.829 1549 E CB -0.090 29.611 29.700 0.002 0.000 0.781 1549 E HN 0.471 nan 8.360 nan 0.000 0.466 1550 R N 1.832 122.310 120.500 -0.037 0.000 4.218 1550 R HA -0.021 4.320 4.340 0.000 0.000 0.208 1550 R C -0.055 176.218 176.300 -0.047 0.000 2.100 1550 R CA 0.948 57.026 56.100 -0.037 0.000 1.727 1550 R CB -0.824 29.458 30.300 -0.031 0.000 1.186 1550 R HN 0.539 nan 8.270 nan 0.000 0.645 1551 E N -1.682 118.485 120.200 -0.055 0.000 2.925 1551 E HA -0.002 4.348 4.350 0.000 0.000 0.109 1551 E C -0.655 175.897 176.600 -0.081 0.000 0.832 1551 E CA -0.124 56.236 56.400 -0.068 0.000 1.502 1551 E CB -0.321 29.313 29.700 -0.110 0.000 0.930 1551 E HN 0.209 nan 8.360 nan 0.000 0.374 1552 S N -1.155 114.539 115.700 -0.010 0.000 2.715 1552 S HA 0.309 4.780 4.470 0.000 0.000 0.284 1552 S C -0.795 173.851 174.600 0.076 0.000 1.216 1552 S CA -0.589 57.694 58.200 0.138 0.000 0.970 1552 S CB 0.055 63.264 63.200 0.016 0.000 1.273 1552 S HN 0.068 nan 8.310 nan 0.000 0.509 1553 Y N 0.564 121.043 120.300 0.299 0.000 2.444 1553 Y HA 0.452 5.002 4.550 0.000 0.000 0.249 1553 Y C 1.177 177.169 175.900 0.154 0.000 1.134 1553 Y CA 0.004 58.230 58.100 0.211 0.000 1.261 1553 Y CB 0.351 38.949 38.460 0.229 0.000 1.143 1553 Y HN 0.500 nan 8.280 nan 0.000 0.523 1554 V N 1.521 121.594 119.914 0.266 0.000 3.393 1554 V HA -0.224 3.896 4.120 0.000 0.000 0.296 1554 V C 1.149 177.328 176.094 0.143 0.000 1.204 1554 V CA 0.790 63.202 62.300 0.187 0.000 1.323 1554 V CB 0.516 32.409 31.823 0.116 0.000 1.017 1554 V HN 0.271 nan 8.190 nan 0.000 0.511 1555 K N 0.476 120.944 120.400 0.114 0.000 2.474 1555 K HA 0.365 4.685 4.320 0.000 0.000 0.204 1555 K C 0.773 177.411 176.600 0.063 0.000 1.220 1555 K CA 0.664 57.002 56.287 0.084 0.000 0.966 1555 K CB 0.368 32.912 32.500 0.074 0.000 1.049 1555 K HN 0.760 nan 8.250 nan 0.000 0.554 1556 A N 0.000 122.860 122.820 0.066 0.000 2.254 1556 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1556 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1556 A CB 0.000 19.039 19.000 0.065 0.000 0.831 1556 A HN 0.000 nan 8.150 nan 0.000 0.486