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 1k5m_1_B DATA FIRST_RESID 1308 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE AANAVVCYAE WPEYLPDVDA SDVNKTSKPD DATA SEQUENCE TSVCRFYTLD SKTWTTGSKG WCWKLPDALK DMGVFGQNMF FHSLGRSGYT DATA SEQUENCE VHVQCNATKF HSGCLLVVVI PEHQLASHEG GNVSVKYTFT HPGERGIDLS DATA SEQUENCE SAADTIGPGR AFYTTKNNEV GGPVKDVIYN MNGTLLGNLL IFPHQFINLR DATA SEQUENCE TNNTATIVIP YINSVPIDSM TRHNNVSLMV IPIAPLTVPT GATPSLPITV DATA SEQUENCE TIAPMCTEFS GIRSKSIVPQ 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 1308 G HA2 0.000 nan 3.960 nan 0.000 0.244 1308 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1308 G C 0.000 174.722 174.900 -0.297 0.000 0.946 1308 G CA 0.000 44.901 45.100 -0.332 0.000 0.502 1309 Y N 2.177 122.477 120.300 0.000 0.000 2.379 1309 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 1309 Y C 1.049 176.951 175.900 0.003 0.000 1.238 1309 Y CA -0.043 58.058 58.100 0.001 0.000 1.405 1309 Y CB 1.310 39.770 38.460 0.000 0.000 1.310 1309 Y HN 0.504 nan 8.280 nan 0.000 0.569 1310 S N -0.450 115.354 115.700 0.173 0.000 2.661 1310 S HA 0.369 4.840 4.470 0.000 0.000 0.285 1310 S C -0.173 174.476 174.600 0.082 0.000 1.138 1310 S CA -0.897 57.361 58.200 0.097 0.000 0.855 1310 S CB 1.711 64.948 63.200 0.061 0.000 1.136 1310 S HN 0.629 nan 8.310 nan 0.000 0.484 1311 D N 0.416 120.852 120.400 0.059 0.000 2.355 1311 D HA 0.054 4.694 4.640 0.000 0.000 0.218 1311 D C 1.508 177.836 176.300 0.047 0.000 1.004 1311 D CA 0.433 54.463 54.000 0.049 0.000 0.880 1311 D CB 0.120 40.945 40.800 0.041 0.000 0.911 1311 D HN 0.515 nan 8.370 nan 0.000 0.528 1312 R N 0.342 120.870 120.500 0.047 0.000 2.127 1312 R HA 0.083 4.423 4.340 0.000 0.000 0.217 1312 R C 0.707 177.034 176.300 0.045 0.000 1.074 1312 R CA 0.371 56.497 56.100 0.043 0.000 0.991 1312 R CB 0.384 30.706 30.300 0.037 0.000 0.895 1312 R HN -0.067 nan 8.270 nan 0.000 0.450 1313 V N 2.913 122.858 119.914 0.051 0.000 2.350 1313 V HA 0.218 4.338 4.120 0.000 0.000 0.276 1313 V C -0.230 175.889 176.094 0.042 0.000 1.028 1313 V CA -0.412 61.917 62.300 0.048 0.000 0.860 1313 V CB 1.178 33.037 31.823 0.060 0.000 0.990 1313 V HN 0.170 nan 8.190 nan 0.000 0.453 1314 Q N 3.855 123.670 119.800 0.025 0.000 2.456 1314 Q HA 0.583 4.923 4.340 0.000 0.000 0.284 1314 Q C -1.241 174.747 176.000 -0.019 0.000 1.061 1314 Q CA -0.762 55.047 55.803 0.009 0.000 0.799 1314 Q CB 3.466 32.219 28.738 0.024 0.000 1.445 1314 Q HN 0.762 nan 8.270 nan 0.000 0.411 1315 Q N 1.630 121.415 119.800 -0.025 0.000 2.305 1315 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 1315 Q C -1.704 174.283 176.000 -0.022 0.000 1.046 1315 Q CA -0.391 55.385 55.803 -0.044 0.000 0.798 1315 Q CB 1.553 30.272 28.738 -0.032 0.000 1.286 1315 Q HN 0.673 nan 8.270 nan 0.000 0.435 1316 I N 2.872 123.420 120.570 -0.037 0.000 2.418 1316 I HA 0.377 4.547 4.170 0.000 0.000 0.287 1316 I C -0.690 175.505 176.117 0.130 0.000 1.008 1316 I CA -0.684 60.658 61.300 0.070 0.000 1.104 1316 I CB 2.291 40.373 38.000 0.137 0.000 1.264 1316 I HN 0.523 nan 8.210 nan 0.000 0.438 1317 T N 7.231 121.863 114.554 0.130 0.000 2.791 1317 T HA 0.532 4.882 4.350 0.000 0.000 0.288 1317 T C -0.670 174.089 174.700 0.098 0.000 0.999 1317 T CA -0.391 61.779 62.100 0.116 0.000 0.952 1317 T CB 0.966 69.863 68.868 0.048 0.000 0.938 1317 T HN 0.089 nan 8.240 nan 0.000 0.444 1318 L N 3.478 124.758 121.223 0.095 0.000 2.372 1318 L HA 0.646 4.986 4.340 0.000 0.000 0.274 1318 L C 1.062 177.904 176.870 -0.047 0.000 0.988 1318 L CA 0.531 55.342 54.840 -0.050 0.000 0.833 1318 L CB 0.489 42.367 42.059 -0.301 0.000 1.236 1318 L HN 0.931 nan 8.230 nan 0.000 0.410 1319 G N 4.553 113.333 108.800 -0.034 0.000 2.591 1319 G HA2 -0.389 3.571 3.960 0.000 0.000 0.298 1319 G HA3 -0.389 3.571 3.960 0.000 0.000 0.298 1319 G C 0.589 175.485 174.900 -0.007 0.000 1.195 1319 G CA 0.596 45.681 45.100 -0.025 0.000 0.989 1319 G HN 0.910 nan 8.290 nan 0.000 0.551 1320 N N 0.267 118.960 118.700 -0.012 0.000 2.251 1320 N HA 0.381 5.121 4.740 0.000 0.000 0.217 1320 N C 0.399 175.913 175.510 0.006 0.000 1.124 1320 N CA 0.619 53.668 53.050 -0.001 0.000 0.843 1320 N CB 0.375 38.861 38.487 -0.002 0.000 1.024 1320 N HN 0.887 nan 8.380 nan 0.000 0.501 1321 S N -0.549 115.168 115.700 0.028 0.000 2.536 1321 S HA 0.537 5.007 4.470 0.000 0.000 0.298 1321 S C -0.657 174.013 174.600 0.118 0.000 1.083 1321 S CA -0.510 57.732 58.200 0.070 0.000 0.995 1321 S CB 2.169 65.441 63.200 0.119 0.000 1.058 1321 S HN 0.022 nan 8.310 nan 0.000 0.488 1322 T N 2.969 117.540 114.554 0.029 0.000 2.916 1322 T HA 0.519 4.869 4.350 0.000 0.000 0.298 1322 T C -0.892 173.694 174.700 -0.190 0.000 1.031 1322 T CA -0.580 61.504 62.100 -0.028 0.000 0.993 1322 T CB 0.856 69.708 68.868 -0.027 0.000 1.045 1322 T HN 0.625 nan 8.240 nan 0.000 0.454 1323 I N 2.569 122.945 120.570 -0.325 0.000 2.412 1323 I HA 0.458 4.628 4.170 0.000 0.000 0.296 1323 I C 0.348 176.285 176.117 -0.300 0.000 0.987 1323 I CA -0.428 60.581 61.300 -0.486 0.000 1.180 1323 I CB 1.924 39.352 38.000 -0.953 0.000 1.340 1323 I HN 0.528 nan 8.210 nan 0.000 0.455 1324 T N 3.919 118.337 114.554 -0.227 0.000 2.841 1324 T HA 0.500 4.850 4.350 0.000 0.000 0.283 1324 T C -0.451 174.201 174.700 -0.079 0.000 1.000 1324 T CA -0.344 61.682 62.100 -0.123 0.000 0.977 1324 T CB 1.803 70.627 68.868 -0.074 0.000 0.979 1324 T HN 0.714 nan 8.240 nan 0.000 0.446 1325 T N 2.413 116.948 114.554 -0.032 0.000 2.993 1325 T HA 0.378 4.729 4.350 0.000 0.000 0.312 1325 T C -0.196 174.519 174.700 0.026 0.000 1.115 1325 T CA -0.483 61.631 62.100 0.024 0.000 1.027 1325 T CB 1.703 70.627 68.868 0.093 0.000 1.116 1325 T HN 0.583 nan 8.240 nan 0.000 0.464 1326 Q N 1.625 121.442 119.800 0.028 0.000 2.217 1326 Q HA 0.242 4.582 4.340 0.000 0.000 0.217 1326 Q C -0.120 175.898 176.000 0.030 0.000 0.844 1326 Q CA 0.019 55.839 55.803 0.027 0.000 0.957 1326 Q CB 0.962 29.712 28.738 0.020 0.000 1.127 1326 Q HN 0.563 nan 8.270 nan 0.000 0.503 1327 E N 0.843 121.063 120.200 0.033 0.000 4.052 1327 E HA 0.356 4.706 4.350 0.000 0.000 0.219 1327 E C -0.965 175.656 176.600 0.036 0.000 1.166 1327 E CA -0.141 56.278 56.400 0.032 0.000 1.338 1327 E CB 1.153 30.869 29.700 0.026 0.000 1.212 1327 E HN 0.162 nan 8.360 nan 0.000 0.432 1328 A N 0.533 123.379 122.820 0.043 0.000 2.256 1328 A HA 0.787 5.107 4.320 0.000 0.000 0.318 1328 A C 0.190 177.799 177.584 0.041 0.000 1.103 1328 A CA -0.288 51.778 52.037 0.047 0.000 0.860 1328 A CB 0.994 20.032 19.000 0.065 0.000 1.182 1328 A HN 0.245 nan 8.150 nan 0.000 0.501 1329 A N 1.724 124.567 122.820 0.039 0.000 3.248 1329 A HA 0.556 4.876 4.320 0.000 0.000 0.315 1329 A C 0.366 177.969 177.584 0.032 0.000 0.974 1329 A CA -0.154 51.905 52.037 0.037 0.000 0.939 1329 A CB -0.784 18.243 19.000 0.044 0.000 1.061 1329 A HN 1.219 nan 8.150 nan 0.000 0.481 1330 N N -0.180 118.542 118.700 0.036 0.000 3.558 1330 N HA -0.176 4.564 4.740 0.000 0.000 0.226 1330 N C -0.304 175.229 175.510 0.038 0.000 0.886 1330 N CA 1.351 54.423 53.050 0.036 0.000 0.948 1330 N CB -0.923 37.579 38.487 0.026 0.000 0.896 1330 N HN 1.738 nan 8.380 nan 0.000 0.604 1331 A N -0.367 122.475 122.820 0.036 0.000 2.540 1331 A HA 0.575 4.895 4.320 0.000 0.000 0.297 1331 A C -0.853 176.739 177.584 0.014 0.000 1.056 1331 A CA -0.253 51.805 52.037 0.035 0.000 0.700 1331 A CB 1.489 20.533 19.000 0.074 0.000 1.280 1331 A HN 0.477 nan 8.150 nan 0.000 0.398 1332 V N 2.125 122.022 119.914 -0.029 0.000 2.465 1332 V HA 0.403 4.523 4.120 0.000 0.000 0.279 1332 V C -0.199 175.853 176.094 -0.070 0.000 1.045 1332 V CA -0.260 62.001 62.300 -0.064 0.000 0.938 1332 V CB 1.522 33.269 31.823 -0.127 0.000 0.986 1332 V HN 0.656 nan 8.190 nan 0.000 0.467 1333 V N 4.487 124.371 119.914 -0.051 0.000 2.293 1333 V HA 0.190 4.310 4.120 0.000 0.000 0.275 1333 V C 0.262 176.300 176.094 -0.094 0.000 1.021 1333 V CA -0.760 61.497 62.300 -0.071 0.000 0.815 1333 V CB 0.904 32.768 31.823 0.069 0.000 1.025 1333 V HN 1.023 nan 8.190 nan 0.000 0.448 1334 C N 6.005 125.214 119.300 -0.151 0.000 2.106 1334 C HA -0.055 4.405 4.460 0.000 0.000 0.402 1334 C C 1.122 176.031 174.990 -0.135 0.000 1.548 1334 C CA 0.254 59.123 59.018 -0.249 0.000 1.432 1334 C CB -2.147 25.513 27.740 -0.133 0.000 2.584 1334 C HN 0.948 nan 8.230 nan 0.000 0.604 1335 Y N 0.176 120.490 120.300 0.023 0.000 3.978 1335 Y HA -0.288 4.262 4.550 0.000 0.000 0.219 1335 Y C 1.350 177.272 175.900 0.036 0.000 1.153 1335 Y CA 1.555 59.673 58.100 0.029 0.000 1.718 1335 Y CB -2.029 36.447 38.460 0.027 0.000 1.541 1335 Y HN 1.394 nan 8.280 nan 0.000 0.640 1336 A N -1.347 121.524 122.820 0.085 0.000 2.832 1336 A HA -0.254 4.066 4.320 0.000 0.000 0.280 1336 A C 0.306 177.975 177.584 0.140 0.000 1.464 1336 A CA 1.461 53.560 52.037 0.104 0.000 0.804 1336 A CB -1.283 17.774 19.000 0.094 0.000 1.020 1336 A HN 0.526 nan 8.150 nan 0.000 0.563 1337 E N -0.504 119.781 120.200 0.142 0.000 2.185 1337 E HA 0.235 4.585 4.350 0.000 0.000 0.261 1337 E C -0.367 176.314 176.600 0.136 0.000 0.879 1337 E CA -0.532 55.958 56.400 0.151 0.000 0.756 1337 E CB 1.125 30.906 29.700 0.135 0.000 1.152 1337 E HN 0.518 nan 8.360 nan 0.000 0.416 1338 W N 4.232 125.539 121.300 0.013 0.000 2.251 1338 W HA 0.224 4.884 4.660 0.000 0.000 0.329 1338 W C -2.290 174.214 176.519 -0.025 0.000 1.234 1338 W CA -1.608 55.731 57.345 -0.010 0.000 1.228 1338 W CB 0.846 30.292 29.460 -0.023 0.000 1.135 1338 W HN 0.297 nan 8.180 nan 0.000 0.576 1339 P HA -0.018 nan 4.420 nan 0.000 0.268 1339 P C -1.273 176.015 177.300 -0.020 0.000 1.208 1339 P CA 0.731 63.745 63.100 -0.143 0.000 0.777 1339 P CB 0.617 32.142 31.700 -0.292 0.000 0.875 1340 E N -0.344 119.802 120.200 -0.090 0.000 2.423 1340 E HA 0.373 4.723 4.350 0.000 0.000 0.280 1340 E C -1.255 175.247 176.600 -0.162 0.000 1.030 1340 E CA -0.906 55.427 56.400 -0.112 0.000 0.812 1340 E CB 0.421 30.132 29.700 0.017 0.000 1.313 1340 E HN 0.141 nan 8.360 nan 0.000 0.456 1341 Y N 0.495 120.788 120.300 -0.011 0.000 2.357 1341 Y HA 0.214 4.764 4.550 0.000 0.000 0.340 1341 Y C 0.458 176.336 175.900 -0.036 0.000 1.260 1341 Y CA -0.663 57.410 58.100 -0.046 0.000 1.425 1341 Y CB 0.506 38.942 38.460 -0.040 0.000 1.326 1341 Y HN 0.491 nan 8.280 nan 0.000 0.580 1342 L N 6.642 127.947 121.223 0.136 0.000 2.433 1342 L HA 0.287 4.627 4.340 0.000 0.000 0.275 1342 L C -2.214 174.691 176.870 0.058 0.000 1.128 1342 L CA -1.565 53.311 54.840 0.060 0.000 0.875 1342 L CB -0.370 41.693 42.059 0.006 0.000 1.171 1342 L HN 0.395 nan 8.230 nan 0.000 0.463 1343 P HA 0.144 nan 4.420 nan 0.000 0.274 1343 P C -0.243 177.074 177.300 0.027 0.000 1.237 1343 P CA -0.353 62.773 63.100 0.043 0.000 0.793 1343 P CB 0.813 32.540 31.700 0.044 0.000 0.977 1344 D N 0.530 120.941 120.400 0.018 0.000 2.123 1344 D HA -0.136 4.504 4.640 0.000 0.000 0.196 1344 D C 1.767 178.077 176.300 0.016 0.000 0.992 1344 D CA 0.986 54.993 54.000 0.012 0.000 0.833 1344 D CB -0.514 40.291 40.800 0.007 0.000 0.954 1344 D HN 0.089 nan 8.370 nan 0.000 0.455 1345 V N 1.088 121.014 119.914 0.019 0.000 2.720 1345 V HA -0.186 3.934 4.120 0.000 0.000 0.256 1345 V C 0.802 176.910 176.094 0.023 0.000 1.082 1345 V CA 1.826 64.138 62.300 0.019 0.000 1.101 1345 V CB -0.071 31.764 31.823 0.020 0.000 0.693 1345 V HN 0.016 nan 8.190 nan 0.000 0.479 1346 D N -0.210 120.207 120.400 0.028 0.000 2.398 1346 D HA 0.305 4.946 4.640 0.000 0.000 0.210 1346 D C 0.746 177.065 176.300 0.032 0.000 1.094 1346 D CA 0.698 54.718 54.000 0.033 0.000 0.839 1346 D CB 0.376 41.202 40.800 0.044 0.000 0.963 1346 D HN 0.520 nan 8.370 nan 0.000 0.506 1347 A N 0.125 122.960 122.820 0.024 0.000 2.386 1347 A HA 0.417 4.737 4.320 0.000 0.000 0.248 1347 A C 1.242 178.838 177.584 0.020 0.000 1.082 1347 A CA 0.046 52.095 52.037 0.020 0.000 0.789 1347 A CB 1.196 20.202 19.000 0.011 0.000 1.025 1347 A HN 0.044 nan 8.150 nan 0.000 0.490 1348 S N -0.135 115.577 115.700 0.020 0.000 3.313 1348 S HA 0.072 4.542 4.470 0.000 0.000 0.247 1348 S C 0.496 175.107 174.600 0.018 0.000 1.058 1348 S CA 0.528 58.741 58.200 0.021 0.000 0.794 1348 S CB -0.512 62.704 63.200 0.026 0.000 0.842 1348 S HN 0.944 nan 8.310 nan 0.000 0.526 1349 D N 1.840 122.252 120.400 0.020 0.000 2.487 1349 D HA 0.041 4.681 4.640 0.000 0.000 0.243 1349 D C 1.290 177.599 176.300 0.014 0.000 1.154 1349 D CA 0.606 54.617 54.000 0.020 0.000 0.876 1349 D CB 1.326 42.140 40.800 0.023 0.000 1.161 1349 D HN 0.202 nan 8.370 nan 0.000 0.478 1350 V N 1.198 121.120 119.914 0.015 0.000 3.306 1350 V HA 0.081 4.201 4.120 0.000 0.000 0.264 1350 V C 0.608 176.708 176.094 0.010 0.000 1.149 1350 V CA 0.001 62.307 62.300 0.011 0.000 1.143 1350 V CB -0.773 31.055 31.823 0.010 0.000 0.767 1350 V HN 0.471 nan 8.190 nan 0.000 0.476 1351 N N 2.304 121.014 118.700 0.016 0.000 2.492 1351 N HA 0.116 4.856 4.740 0.000 0.000 0.260 1351 N C -0.144 175.373 175.510 0.012 0.000 1.215 1351 N CA 0.158 53.220 53.050 0.020 0.000 0.923 1351 N CB 0.847 39.355 38.487 0.036 0.000 1.092 1351 N HN 0.443 nan 8.380 nan 0.000 0.448 1352 K N 1.195 121.601 120.400 0.009 0.000 2.416 1352 K HA 0.004 4.324 4.320 0.000 0.000 0.283 1352 K C 0.521 177.124 176.600 0.004 0.000 1.037 1352 K CA -0.023 56.263 56.287 -0.003 0.000 0.995 1352 K CB 0.364 32.861 32.500 -0.005 0.000 0.938 1352 K HN 0.556 nan 8.250 nan 0.000 0.475 1353 T N -0.042 114.501 114.554 -0.019 0.000 2.882 1353 T HA 0.126 4.476 4.350 0.000 0.000 0.287 1353 T C 0.204 174.893 174.700 -0.018 0.000 1.014 1353 T CA -0.860 61.229 62.100 -0.019 0.000 1.049 1353 T CB 1.589 70.421 68.868 -0.061 0.000 1.001 1353 T HN 0.341 nan 8.240 nan 0.000 0.525 1354 S N 0.775 116.484 115.700 0.015 0.000 2.442 1354 S HA 0.411 4.881 4.470 0.000 0.000 0.297 1354 S C -0.641 173.985 174.600 0.043 0.000 1.131 1354 S CA -0.927 57.297 58.200 0.040 0.000 1.092 1354 S CB -0.045 63.217 63.200 0.103 0.000 0.998 1354 S HN 0.698 nan 8.310 nan 0.000 0.478 1355 K N 5.531 125.935 120.400 0.006 0.000 2.484 1355 K HA 0.301 4.621 4.320 0.000 0.000 0.226 1355 K C -2.069 174.577 176.600 0.077 0.000 1.031 1355 K CA -1.707 54.593 56.287 0.022 0.000 1.026 1355 K CB 1.208 33.622 32.500 -0.142 0.000 1.412 1355 K HN 0.392 nan 8.250 nan 0.000 0.492 1356 P HA -0.185 nan 4.420 nan 0.000 0.222 1356 P C 0.172 177.544 177.300 0.121 0.000 1.147 1356 P CA 0.897 64.076 63.100 0.132 0.000 0.790 1356 P CB 0.223 32.033 31.700 0.184 0.000 0.780 1357 D N -1.375 119.110 120.400 0.141 0.000 3.955 1357 D HA -0.236 4.404 4.640 0.000 0.000 0.142 1357 D C 1.261 177.617 176.300 0.093 0.000 0.877 1357 D CA 2.823 56.895 54.000 0.120 0.000 1.100 1357 D CB -1.641 39.216 40.800 0.095 0.000 0.533 1357 D HN 0.235 nan 8.370 nan 0.000 0.546 1358 T N -1.596 112.995 114.554 0.063 0.000 2.946 1358 T HA -0.120 4.230 4.350 0.000 0.000 0.271 1358 T C 1.780 176.508 174.700 0.046 0.000 1.104 1358 T CA 2.838 64.960 62.100 0.037 0.000 1.114 1358 T CB -0.657 68.226 68.868 0.024 0.000 0.867 1358 T HN 0.478 nan 8.240 nan 0.000 0.513 1359 S N 0.975 116.724 115.700 0.082 0.000 2.496 1359 S HA 0.072 4.542 4.470 0.000 0.000 0.224 1359 S C 1.902 176.608 174.600 0.177 0.000 0.996 1359 S CA 0.429 58.692 58.200 0.106 0.000 0.927 1359 S CB -0.265 62.997 63.200 0.104 0.000 0.774 1359 S HN 0.757 nan 8.310 nan 0.000 0.524 1360 V N -2.871 117.168 119.914 0.210 0.000 3.371 1360 V HA 0.422 4.542 4.120 0.000 0.000 0.246 1360 V C 0.810 177.034 176.094 0.217 0.000 1.303 1360 V CA -0.163 62.352 62.300 0.358 0.000 1.156 1360 V CB -0.559 31.588 31.823 0.540 0.000 0.929 1360 V HN 0.458 nan 8.190 nan 0.000 0.459 1361 C N 4.779 124.130 119.300 0.085 0.000 2.615 1361 C HA 0.723 5.183 4.460 0.000 0.000 0.503 1361 C C 0.782 175.670 174.990 -0.171 0.000 1.039 1361 C CA -0.500 58.486 59.018 -0.054 0.000 1.226 1361 C CB -2.611 25.106 27.740 -0.040 0.000 1.447 1361 C HN 0.766 nan 8.230 nan 0.000 0.572 1362 R N -0.492 119.831 120.500 -0.295 0.000 2.752 1362 R HA 0.646 4.986 4.340 0.000 0.000 0.271 1362 R C -1.429 174.498 176.300 -0.621 0.000 1.026 1362 R CA -0.823 55.030 56.100 -0.412 0.000 0.901 1362 R CB 0.715 30.816 30.300 -0.331 0.000 1.243 1362 R HN 0.079 nan 8.270 nan 0.000 0.463 1363 F N 1.106 120.841 119.950 -0.358 0.000 2.427 1363 F HA 0.341 4.868 4.527 0.000 0.000 0.352 1363 F C -0.451 175.102 175.800 -0.412 0.000 1.100 1363 F CA 0.208 58.031 58.000 -0.294 0.000 1.191 1363 F CB 0.687 39.585 39.000 -0.170 0.000 1.128 1363 F HN 0.279 nan 8.300 nan 0.000 0.533 1364 Y N 0.936 121.309 120.300 0.121 0.000 2.350 1364 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 1364 Y C 0.146 176.061 175.900 0.025 0.000 0.961 1364 Y CA -1.061 57.068 58.100 0.048 0.000 1.100 1364 Y CB 1.718 40.174 38.460 -0.007 0.000 1.179 1364 Y HN 0.389 nan 8.280 nan 0.000 0.454 1365 T N 5.363 120.009 114.554 0.153 0.000 2.744 1365 T HA 0.411 4.761 4.350 0.000 0.000 0.291 1365 T C -0.036 174.678 174.700 0.024 0.000 0.957 1365 T CA -0.535 61.595 62.100 0.049 0.000 1.002 1365 T CB 0.304 69.182 68.868 0.017 0.000 0.919 1365 T HN 0.191 nan 8.240 nan 0.000 0.468 1366 L N 2.481 123.673 121.223 -0.052 0.000 2.479 1366 L HA 0.357 4.697 4.340 0.000 0.000 0.249 1366 L C 0.791 177.649 176.870 -0.021 0.000 1.178 1366 L CA -0.314 54.495 54.840 -0.052 0.000 0.811 1366 L CB 0.169 42.128 42.059 -0.167 0.000 1.187 1366 L HN 0.522 nan 8.230 nan 0.000 0.480 1367 D N -0.261 120.158 120.400 0.032 0.000 2.414 1367 D HA 0.109 4.749 4.640 0.000 0.000 0.242 1367 D C -0.126 176.189 176.300 0.025 0.000 1.129 1367 D CA 0.167 54.193 54.000 0.044 0.000 0.885 1367 D CB 0.515 41.363 40.800 0.080 0.000 1.198 1367 D HN 0.377 nan 8.370 nan 0.000 0.437 1368 S N 1.942 117.643 115.700 0.001 0.000 2.585 1368 S HA 0.207 4.677 4.470 0.000 0.000 0.273 1368 S C 0.505 175.085 174.600 -0.034 0.000 1.339 1368 S CA -0.489 57.691 58.200 -0.034 0.000 1.028 1368 S CB 0.942 64.123 63.200 -0.031 0.000 0.906 1368 S HN 0.197 nan 8.310 nan 0.000 0.528 1369 K N 1.433 121.756 120.400 -0.128 0.000 2.221 1369 K HA 0.500 4.820 4.320 0.000 0.000 0.243 1369 K C -0.553 175.978 176.600 -0.115 0.000 0.968 1369 K CA -0.565 55.602 56.287 -0.202 0.000 0.846 1369 K CB 1.617 33.694 32.500 -0.705 0.000 1.141 1369 K HN 0.487 nan 8.250 nan 0.000 0.434 1370 T N 1.428 116.004 114.554 0.037 0.000 2.756 1370 T HA 0.157 4.507 4.350 0.000 0.000 0.290 1370 T C -0.905 174.015 174.700 0.367 0.000 0.985 1370 T CA -0.514 61.681 62.100 0.158 0.000 0.955 1370 T CB 0.384 69.347 68.868 0.157 0.000 0.930 1370 T HN 0.377 nan 8.240 nan 0.000 0.451 1371 W N 6.257 127.641 121.300 0.140 0.000 2.357 1371 W HA 0.457 5.117 4.660 0.000 0.000 0.317 1371 W C 0.291 176.932 176.519 0.204 0.000 1.101 1371 W CA -1.189 56.333 57.345 0.295 0.000 1.380 1371 W CB -0.325 29.273 29.460 0.230 0.000 1.266 1371 W HN 0.713 nan 8.180 nan 0.000 0.419 1372 T N 0.639 115.469 114.554 0.460 0.000 2.922 1372 T HA 0.311 4.661 4.350 0.000 0.000 0.281 1372 T C 1.327 176.121 174.700 0.155 0.000 1.005 1372 T CA 0.204 62.408 62.100 0.173 0.000 0.982 1372 T CB 1.302 70.255 68.868 0.142 0.000 1.158 1372 T HN 0.362 nan 8.240 nan 0.000 0.566 1373 T N -2.798 111.784 114.554 0.047 0.000 3.007 1373 T HA 0.112 4.462 4.350 0.000 0.000 0.270 1373 T C 1.894 176.647 174.700 0.089 0.000 1.107 1373 T CA 0.921 63.051 62.100 0.049 0.000 1.118 1373 T CB -0.863 68.006 68.868 0.002 0.000 0.889 1373 T HN 0.863 nan 8.240 nan 0.000 0.506 1374 G N 0.578 109.429 108.800 0.085 0.000 3.042 1374 G HA2 0.283 4.243 3.960 0.000 0.000 0.212 1374 G HA3 0.283 4.243 3.960 0.000 0.000 0.212 1374 G C 0.397 175.321 174.900 0.041 0.000 1.166 1374 G CA -0.451 44.679 45.100 0.049 0.000 0.767 1374 G HN 0.487 nan 8.290 nan 0.000 0.546 1375 S N 0.337 116.110 115.700 0.121 0.000 2.568 1375 S HA 0.248 4.718 4.470 0.000 0.000 0.282 1375 S C 0.998 175.504 174.600 -0.155 0.000 1.338 1375 S CA -0.052 58.154 58.200 0.010 0.000 1.045 1375 S CB 1.385 64.728 63.200 0.239 0.000 0.873 1375 S HN 0.154 nan 8.310 nan 0.000 0.516 1376 K N 0.755 120.923 120.400 -0.386 0.000 2.436 1376 K HA 0.323 4.643 4.320 0.000 0.000 0.198 1376 K C 0.841 177.130 176.600 -0.519 0.000 1.174 1376 K CA 0.510 56.586 56.287 -0.352 0.000 0.951 1376 K CB 0.787 33.125 32.500 -0.270 0.000 1.040 1376 K HN 0.855 nan 8.250 nan 0.000 0.536 1377 G N 0.251 108.464 108.800 -0.979 0.000 2.353 1377 G HA2 0.170 4.130 3.960 0.000 0.000 0.308 1377 G HA3 0.170 4.130 3.960 0.000 0.000 0.308 1377 G C -1.908 172.311 174.900 -1.135 0.000 1.418 1377 G CA -1.023 43.496 45.100 -0.968 0.000 0.966 1377 G HN -0.026 nan 8.290 nan 0.000 0.638 1378 W N -0.997 120.175 121.300 -0.214 0.000 3.033 1378 W HA 0.624 5.284 4.660 0.000 0.000 0.336 1378 W C -0.545 175.687 176.519 -0.478 0.000 1.173 1378 W CA -1.176 55.911 57.345 -0.430 0.000 1.185 1378 W CB 2.156 31.276 29.460 -0.565 0.000 1.425 1378 W HN 0.842 nan 8.180 nan 0.000 0.536 1379 C N 3.182 122.200 119.300 -0.471 0.000 2.481 1379 C HA 0.730 5.190 4.460 0.000 0.000 0.324 1379 C C -0.757 173.959 174.990 -0.455 0.000 1.170 1379 C CA -0.245 58.597 59.018 -0.293 0.000 1.361 1379 C CB 0.469 28.130 27.740 -0.133 0.000 1.977 1379 C HN 0.731 nan 8.230 nan 0.000 0.459 1380 W N 4.449 125.747 121.300 -0.004 0.000 2.761 1380 W HA 0.516 5.176 4.660 0.000 0.000 0.340 1380 W C -0.512 175.955 176.519 -0.087 0.000 1.072 1380 W CA -0.721 56.596 57.345 -0.048 0.000 1.215 1380 W CB 1.980 31.402 29.460 -0.062 0.000 1.420 1380 W HN 0.467 nan 8.180 nan 0.000 0.519 1381 K N 3.168 123.625 120.400 0.095 0.000 2.292 1381 K HA 0.610 4.930 4.320 0.000 0.000 0.257 1381 K C -0.688 175.876 176.600 -0.059 0.000 0.940 1381 K CA -0.929 55.338 56.287 -0.033 0.000 0.811 1381 K CB 2.386 34.796 32.500 -0.150 0.000 1.120 1381 K HN 0.379 nan 8.250 nan 0.000 0.428 1382 L N 3.916 125.069 121.223 -0.117 0.000 2.334 1382 L HA 0.383 4.723 4.340 0.000 0.000 0.273 1382 L C -1.431 175.416 176.870 -0.038 0.000 1.013 1382 L CA -1.903 52.837 54.840 -0.166 0.000 0.816 1382 L CB 2.038 43.790 42.059 -0.512 0.000 1.278 1382 L HN 0.365 nan 8.230 nan 0.000 0.431 1383 P HA -0.049 nan 4.420 nan 0.000 0.249 1383 P C 0.577 177.971 177.300 0.155 0.000 1.229 1383 P CA 0.347 63.574 63.100 0.212 0.000 0.788 1383 P CB 0.284 32.245 31.700 0.436 0.000 1.072 1384 D N 1.928 122.373 120.400 0.075 0.000 2.133 1384 D HA -0.221 4.419 4.640 0.000 0.000 0.192 1384 D C 2.026 178.378 176.300 0.086 0.000 1.001 1384 D CA 1.884 55.934 54.000 0.084 0.000 0.844 1384 D CB -0.569 40.212 40.800 -0.031 0.000 0.944 1384 D HN 0.049 nan 8.370 nan 0.000 0.447 1385 A N -0.348 122.505 122.820 0.056 0.000 2.076 1385 A HA -0.056 4.264 4.320 0.000 0.000 0.220 1385 A C 2.057 179.663 177.584 0.036 0.000 1.160 1385 A CA 1.094 53.176 52.037 0.075 0.000 0.653 1385 A CB -0.525 18.516 19.000 0.068 0.000 0.801 1385 A HN 0.451 nan 8.150 nan 0.000 0.455 1386 L N -0.671 120.579 121.223 0.045 0.000 2.769 1386 L HA 0.082 4.422 4.340 0.000 0.000 0.240 1386 L C 1.967 178.944 176.870 0.178 0.000 1.163 1386 L CA 0.372 55.224 54.840 0.021 0.000 0.962 1386 L CB -0.024 41.959 42.059 -0.125 0.000 1.258 1386 L HN 0.508 nan 8.230 nan 0.000 0.513 1387 K N -0.719 119.784 120.400 0.173 0.000 2.280 1387 K HA -0.144 4.176 4.320 0.000 0.000 0.202 1387 K C 0.165 176.926 176.600 0.267 0.000 1.047 1387 K CA 1.394 57.783 56.287 0.169 0.000 0.942 1387 K CB 0.053 32.635 32.500 0.137 0.000 0.739 1387 K HN 0.176 nan 8.250 nan 0.000 0.457 1388 D N 0.396 120.908 120.400 0.187 0.000 2.501 1388 D HA 0.142 4.782 4.640 0.000 0.000 0.226 1388 D C -0.342 176.001 176.300 0.071 0.000 1.198 1388 D CA 0.053 54.146 54.000 0.155 0.000 0.830 1388 D CB 0.444 41.316 40.800 0.120 0.000 1.014 1388 D HN 0.144 nan 8.370 nan 0.000 0.496 1389 M N 0.784 120.385 119.600 0.000 0.000 2.069 1389 M HA 0.321 4.802 4.480 0.000 0.000 0.349 1389 M C 1.270 177.501 176.300 -0.114 0.000 1.194 1389 M CA -0.190 54.992 55.300 -0.195 0.000 1.081 1389 M CB 0.480 32.676 32.600 -0.674 0.000 1.500 1389 M HN 0.114 nan 8.290 nan 0.000 0.438 1390 G N 3.000 111.844 108.800 0.074 0.000 2.602 1390 G HA2 -0.264 3.696 3.960 0.000 0.000 0.317 1390 G HA3 -0.264 3.696 3.960 0.000 0.000 0.317 1390 G C 0.818 175.832 174.900 0.191 0.000 1.327 1390 G CA 0.227 45.443 45.100 0.193 0.000 0.971 1390 G HN 0.462 nan 8.290 nan 0.000 0.540 1391 V N 0.425 120.481 119.914 0.237 0.000 2.759 1391 V HA -0.012 4.108 4.120 0.000 0.000 0.256 1391 V C 2.278 178.483 176.094 0.185 0.000 1.080 1391 V CA 2.542 64.952 62.300 0.185 0.000 1.101 1391 V CB -0.774 31.148 31.823 0.166 0.000 0.698 1391 V HN 0.540 nan 8.190 nan 0.000 0.477 1392 F N 2.136 122.162 119.950 0.127 0.000 2.084 1392 F HA -0.013 4.514 4.527 0.000 0.000 0.296 1392 F C 2.257 178.093 175.800 0.059 0.000 1.111 1392 F CA 1.786 59.863 58.000 0.128 0.000 1.224 1392 F CB -0.792 38.288 39.000 0.133 0.000 0.991 1392 F HN 0.159 nan 8.300 nan 0.000 0.471 1393 G N -0.216 108.696 108.800 0.186 0.000 2.440 1393 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 1393 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 1393 G C 1.489 176.469 174.900 0.133 0.000 1.154 1393 G CA 0.747 45.926 45.100 0.131 0.000 0.767 1393 G HN 0.329 nan 8.290 nan 0.000 0.552 1394 Q N 0.693 120.581 119.800 0.146 0.000 2.061 1394 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 1394 Q C 2.475 178.581 176.000 0.177 0.000 0.984 1394 Q CA 0.996 56.930 55.803 0.218 0.000 0.846 1394 Q CB -0.619 28.247 28.738 0.213 0.000 0.902 1394 Q HN 0.469 nan 8.270 nan 0.000 0.421 1395 N N 0.268 118.893 118.700 -0.126 0.000 2.223 1395 N HA -0.113 4.627 4.740 0.000 0.000 0.185 1395 N C 1.774 177.028 175.510 -0.427 0.000 1.016 1395 N CA 0.797 53.575 53.050 -0.454 0.000 0.863 1395 N CB -0.153 37.498 38.487 -1.393 0.000 0.983 1395 N HN 0.265 nan 8.380 nan 0.000 0.429 1396 M N -0.498 118.860 119.600 -0.404 0.000 2.159 1396 M HA -0.128 4.352 4.480 0.000 0.000 0.263 1396 M C 1.134 177.287 176.300 -0.244 0.000 1.063 1396 M CA 1.493 56.626 55.300 -0.278 0.000 1.110 1396 M CB 0.007 32.355 32.600 -0.421 0.000 1.374 1396 M HN -0.019 nan 8.290 nan 0.000 0.411 1397 F N -1.546 118.360 119.950 -0.074 0.000 2.416 1397 F HA -0.001 4.526 4.527 0.000 0.000 0.296 1397 F C 1.506 177.172 175.800 -0.224 0.000 1.099 1397 F CA 0.866 58.772 58.000 -0.158 0.000 1.427 1397 F CB -0.210 38.632 39.000 -0.264 0.000 1.079 1397 F HN 0.026 nan 8.300 nan 0.000 0.536 1398 F N -1.487 118.498 119.950 0.058 0.000 2.664 1398 F HA 0.064 4.591 4.527 0.000 0.000 0.296 1398 F C 0.597 176.265 175.800 -0.221 0.000 1.125 1398 F CA 0.331 58.270 58.000 -0.101 0.000 1.444 1398 F CB -0.496 38.377 39.000 -0.211 0.000 1.114 1398 F HN -0.148 nan 8.300 nan 0.000 0.576 1399 H N -1.760 117.378 119.070 0.114 0.000 2.499 1399 H HA 0.255 4.811 4.556 0.000 0.000 0.340 1399 H C 1.214 176.591 175.328 0.082 0.000 1.148 1399 H CA -0.098 56.012 56.048 0.102 0.000 1.215 1399 H CB 1.410 31.258 29.762 0.143 0.000 1.529 1399 H HN -0.127 nan 8.280 nan 0.000 0.510 1400 S N 2.103 117.919 115.700 0.193 0.000 2.496 1400 S HA 0.153 4.623 4.470 0.000 0.000 0.224 1400 S C 0.336 175.012 174.600 0.127 0.000 0.996 1400 S CA 0.150 58.423 58.200 0.123 0.000 0.927 1400 S CB 0.160 63.410 63.200 0.084 0.000 0.774 1400 S HN 0.340 nan 8.310 nan 0.000 0.524 1401 L N 0.058 121.379 121.223 0.163 0.000 2.350 1401 L HA 0.826 5.166 4.340 0.000 0.000 0.260 1401 L C 0.019 176.938 176.870 0.082 0.000 1.015 1401 L CA -0.563 54.341 54.840 0.106 0.000 0.821 1401 L CB 2.279 44.382 42.059 0.074 0.000 1.370 1401 L HN 0.295 nan 8.230 nan 0.000 0.416 1402 G N 0.980 109.759 108.800 -0.036 0.000 2.519 1402 G HA2 0.565 4.525 3.960 0.000 0.000 0.292 1402 G HA3 0.565 4.525 3.960 0.000 0.000 0.292 1402 G C -2.192 172.515 174.900 -0.322 0.000 1.507 1402 G CA -0.772 44.175 45.100 -0.254 0.000 0.806 1402 G HN 0.742 nan 8.290 nan 0.000 0.523 1403 R N -0.968 119.213 120.500 -0.533 0.000 2.707 1403 R HA 0.886 5.226 4.340 0.000 0.000 0.272 1403 R C -1.509 174.449 176.300 -0.570 0.000 1.011 1403 R CA -0.765 54.900 56.100 -0.724 0.000 0.893 1403 R CB 1.877 31.457 30.300 -1.199 0.000 1.233 1403 R HN 1.100 nan 8.270 nan 0.000 0.464 1404 S N -0.041 115.396 115.700 -0.437 0.000 2.565 1404 S HA 0.638 5.108 4.470 0.000 0.000 0.274 1404 S C -1.139 173.196 174.600 -0.441 0.000 1.144 1404 S CA -0.158 57.793 58.200 -0.415 0.000 0.849 1404 S CB 1.603 64.561 63.200 -0.404 0.000 1.103 1404 S HN 0.996 nan 8.310 nan 0.000 0.455 1405 G N 0.879 109.351 108.800 -0.547 0.000 2.601 1405 G HA2 0.794 4.754 3.960 0.000 0.000 0.317 1405 G HA3 0.794 4.754 3.960 0.000 0.000 0.317 1405 G C -1.979 172.452 174.900 -0.782 0.000 1.246 1405 G CA -0.495 44.322 45.100 -0.471 0.000 1.012 1405 G HN 0.590 nan 8.290 nan 0.000 0.494 1406 Y N -2.090 118.110 120.300 -0.167 0.000 2.609 1406 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 1406 Y C -0.021 175.751 175.900 -0.213 0.000 1.129 1406 Y CA -0.920 57.069 58.100 -0.186 0.000 1.040 1406 Y CB 2.592 40.968 38.460 -0.140 0.000 1.310 1406 Y HN 0.590 nan 8.280 nan 0.000 0.460 1407 T N 1.456 116.004 114.554 -0.009 0.000 2.892 1407 T HA 0.634 4.984 4.350 0.000 0.000 0.311 1407 T C -1.547 173.211 174.700 0.096 0.000 1.033 1407 T CA -0.461 61.629 62.100 -0.017 0.000 0.991 1407 T CB -0.018 68.823 68.868 -0.044 0.000 0.981 1407 T HN 0.437 nan 8.240 nan 0.000 0.457 1408 V N 5.586 125.537 119.914 0.061 0.000 2.509 1408 V HA 0.459 4.579 4.120 0.000 0.000 0.284 1408 V C -0.233 175.928 176.094 0.111 0.000 1.047 1408 V CA -0.656 61.672 62.300 0.047 0.000 0.952 1408 V CB 1.112 32.901 31.823 -0.057 0.000 0.988 1408 V HN 0.969 nan 8.190 nan 0.000 0.469 1409 H N 3.000 122.056 119.070 -0.023 0.000 2.970 1409 H HA 0.586 5.142 4.556 0.000 0.000 0.315 1409 H C -1.069 174.187 175.328 -0.120 0.000 0.992 1409 H CA -0.351 55.657 56.048 -0.068 0.000 1.363 1409 H CB 1.449 31.146 29.762 -0.107 0.000 1.532 1409 H HN 0.424 nan 8.280 nan 0.000 0.514 1410 V N 5.713 125.392 119.914 -0.392 0.000 2.407 1410 V HA 0.312 4.432 4.120 0.000 0.000 0.278 1410 V C -0.170 175.689 176.094 -0.391 0.000 1.037 1410 V CA -0.491 61.611 62.300 -0.330 0.000 0.900 1410 V CB 1.369 33.057 31.823 -0.225 0.000 0.983 1410 V HN 0.773 nan 8.190 nan 0.000 0.459 1411 Q N 2.788 122.426 119.800 -0.270 0.000 2.342 1411 Q HA 0.752 5.092 4.340 0.000 0.000 0.267 1411 Q C -0.812 175.126 176.000 -0.102 0.000 1.038 1411 Q CA -0.418 55.272 55.803 -0.190 0.000 0.832 1411 Q CB 2.423 31.087 28.738 -0.122 0.000 1.323 1411 Q HN 0.788 nan 8.270 nan 0.000 0.448 1412 C N 3.621 122.892 119.300 -0.049 0.000 3.096 1412 C HA 0.296 4.756 4.460 0.000 0.000 0.391 1412 C C -1.604 173.406 174.990 0.034 0.000 1.085 1412 C CA -0.705 58.325 59.018 0.020 0.000 1.289 1412 C CB -0.307 27.485 27.740 0.086 0.000 1.685 1412 C HN 1.017 nan 8.230 nan 0.000 0.515 1413 N N 4.109 122.812 118.700 0.005 0.000 2.472 1413 N HA 0.852 5.592 4.740 0.000 0.000 0.289 1413 N C -0.165 175.298 175.510 -0.078 0.000 1.156 1413 N CA 0.038 53.077 53.050 -0.018 0.000 0.940 1413 N CB 2.413 40.887 38.487 -0.021 0.000 1.200 1413 N HN 0.920 nan 8.380 nan 0.000 0.511 1414 A N 0.180 122.927 122.820 -0.121 0.000 3.742 1414 A HA 0.690 5.010 4.320 0.000 0.000 0.282 1414 A C -0.531 176.947 177.584 -0.177 0.000 1.117 1414 A CA -0.199 51.637 52.037 -0.335 0.000 0.624 1414 A CB 0.579 19.294 19.000 -0.474 0.000 1.548 1414 A HN 0.864 nan 8.150 nan 0.000 0.723 1415 T N -2.188 112.305 114.554 -0.102 0.000 2.910 1415 T HA 0.522 4.872 4.350 0.000 0.000 0.287 1415 T C 0.084 174.934 174.700 0.249 0.000 1.050 1415 T CA -0.474 61.743 62.100 0.195 0.000 1.011 1415 T CB 1.411 70.513 68.868 0.389 0.000 1.195 1415 T HN 0.465 nan 8.240 nan 0.000 0.540 1416 K N -0.361 120.161 120.400 0.203 0.000 2.589 1416 K HA 0.149 4.470 4.320 0.000 0.000 0.192 1416 K C 0.196 176.726 176.600 -0.117 0.000 1.029 1416 K CA 0.541 56.833 56.287 0.008 0.000 1.031 1416 K CB -0.336 32.094 32.500 -0.116 0.000 0.821 1416 K HN 0.494 nan 8.250 nan 0.000 0.502 1417 F N -0.857 119.154 119.950 0.103 0.000 2.720 1417 F HA 0.138 4.666 4.527 0.000 0.000 0.301 1417 F C 0.727 176.514 175.800 -0.022 0.000 1.103 1417 F CA -0.370 57.646 58.000 0.027 0.000 1.291 1417 F CB 0.065 39.056 39.000 -0.015 0.000 1.086 1417 F HN -0.039 nan 8.300 nan 0.000 0.592 1418 H N -0.715 118.435 119.070 0.134 0.000 2.546 1418 H HA 0.538 5.094 4.556 0.000 0.000 0.365 1418 H C -0.064 175.274 175.328 0.015 0.000 1.220 1418 H CA -0.193 55.881 56.048 0.045 0.000 1.386 1418 H CB 0.908 30.677 29.762 0.011 0.000 1.510 1418 H HN -0.179 nan 8.280 nan 0.000 0.591 1419 S N -0.318 115.440 115.700 0.097 0.000 2.569 1419 S HA 0.787 5.257 4.470 0.000 0.000 0.280 1419 S C -0.465 174.173 174.600 0.063 0.000 1.111 1419 S CA -0.232 58.007 58.200 0.066 0.000 0.887 1419 S CB 2.216 65.433 63.200 0.029 0.000 1.095 1419 S HN 1.057 nan 8.310 nan 0.000 0.476 1420 G N -0.225 108.657 108.800 0.138 0.000 2.329 1420 G HA2 0.379 4.339 3.960 0.000 0.000 0.308 1420 G HA3 0.379 4.339 3.960 0.000 0.000 0.308 1420 G C -1.650 173.492 174.900 0.403 0.000 1.587 1420 G CA -0.441 44.831 45.100 0.287 0.000 0.978 1420 G HN 1.015 nan 8.290 nan 0.000 0.685 1421 C N 1.578 121.161 119.300 0.472 0.000 2.642 1421 C HA 0.775 5.235 4.460 0.000 0.000 0.344 1421 C C -0.420 174.730 174.990 0.265 0.000 1.110 1421 C CA -0.619 58.595 59.018 0.328 0.000 1.298 1421 C CB 0.024 27.882 27.740 0.197 0.000 1.827 1421 C HN 0.792 nan 8.230 nan 0.000 0.467 1422 L N 5.362 126.694 121.223 0.181 0.000 2.329 1422 L HA 0.604 4.944 4.340 0.000 0.000 0.279 1422 L C -0.379 176.558 176.870 0.112 0.000 1.014 1422 L CA -0.690 54.158 54.840 0.013 0.000 0.814 1422 L CB 1.591 43.548 42.059 -0.171 0.000 1.257 1422 L HN 0.524 nan 8.230 nan 0.000 0.424 1423 L N 4.521 125.745 121.223 0.002 0.000 2.264 1423 L HA 0.470 4.810 4.340 0.000 0.000 0.289 1423 L C -0.669 176.103 176.870 -0.163 0.000 1.044 1423 L CA -0.062 54.639 54.840 -0.233 0.000 0.807 1423 L CB 1.424 43.336 42.059 -0.245 0.000 1.192 1423 L HN 0.277 nan 8.230 nan 0.000 0.425 1424 V N 6.522 126.328 119.914 -0.179 0.000 2.311 1424 V HA 0.514 4.634 4.120 0.000 0.000 0.275 1424 V C -0.266 175.776 176.094 -0.086 0.000 1.022 1424 V CA -0.485 61.758 62.300 -0.096 0.000 0.830 1424 V CB 1.314 33.086 31.823 -0.086 0.000 1.012 1424 V HN 0.607 nan 8.190 nan 0.000 0.452 1425 V N 6.197 126.072 119.914 -0.066 0.000 2.735 1425 V HA 0.646 4.766 4.120 0.000 0.000 0.310 1425 V C -0.727 175.318 176.094 -0.082 0.000 1.061 1425 V CA -0.397 61.873 62.300 -0.051 0.000 0.913 1425 V CB 2.670 34.454 31.823 -0.064 0.000 1.005 1425 V HN 0.543 nan 8.190 nan 0.000 0.428 1426 V N 7.656 127.521 119.914 -0.081 0.000 2.357 1426 V HA 0.513 4.633 4.120 0.000 0.000 0.284 1426 V C -0.184 175.775 176.094 -0.224 0.000 1.018 1426 V CA -0.297 61.931 62.300 -0.119 0.000 0.841 1426 V CB 1.328 33.107 31.823 -0.074 0.000 0.991 1426 V HN 0.674 nan 8.190 nan 0.000 0.437 1427 I N 7.648 127.993 120.570 -0.376 0.000 2.354 1427 I HA 0.388 4.558 4.170 0.000 0.000 0.286 1427 I C -2.509 173.386 176.117 -0.370 0.000 1.007 1427 I CA -2.037 58.839 61.300 -0.706 0.000 1.167 1427 I CB 2.005 39.400 38.000 -1.008 0.000 1.320 1427 I HN 0.388 nan 8.210 nan 0.000 0.458 1428 P HA 0.101 nan 4.420 nan 0.000 0.276 1428 P C -0.541 176.743 177.300 -0.028 0.000 1.230 1428 P CA -0.043 63.023 63.100 -0.057 0.000 0.776 1428 P CB 0.449 32.178 31.700 0.048 0.000 0.888 1429 E N 0.353 120.565 120.200 0.020 0.000 2.230 1429 E HA -0.291 4.059 4.350 0.000 0.000 0.206 1429 E C -0.273 176.390 176.600 0.104 0.000 1.309 1429 E CA 0.695 57.148 56.400 0.088 0.000 0.697 1429 E CB -2.119 27.645 29.700 0.107 0.000 1.146 1429 E HN 0.714 nan 8.360 nan 0.000 0.363 1430 H N 0.959 119.995 119.070 -0.056 0.000 3.198 1430 H HA 0.140 4.696 4.556 0.000 0.000 0.255 1430 H C 0.588 175.902 175.328 -0.022 0.000 1.729 1430 H CA -0.156 55.849 56.048 -0.071 0.000 1.495 1430 H CB 0.269 29.959 29.762 -0.121 0.000 1.807 1430 H HN 0.212 nan 8.280 nan 0.000 0.554 1431 Q N 5.151 124.984 119.800 0.055 0.000 2.286 1431 Q HA 0.116 4.456 4.340 0.000 0.000 0.265 1431 Q C -0.427 175.512 176.000 -0.102 0.000 1.080 1431 Q CA -0.431 55.364 55.803 -0.013 0.000 0.906 1431 Q CB 0.475 29.234 28.738 0.035 0.000 1.227 1431 Q HN 0.673 nan 8.270 nan 0.000 0.409 1432 L N 2.409 123.531 121.223 -0.168 0.000 2.453 1432 L HA 0.466 4.806 4.340 0.000 0.000 0.261 1432 L C 0.274 177.099 176.870 -0.075 0.000 1.179 1432 L CA -0.672 54.057 54.840 -0.185 0.000 0.813 1432 L CB 0.815 42.755 42.059 -0.198 0.000 1.110 1432 L HN 0.634 nan 8.230 nan 0.000 0.466 1433 A N 1.586 124.372 122.820 -0.056 0.000 2.295 1433 A HA 0.577 4.897 4.320 0.000 0.000 0.318 1433 A C -0.125 177.447 177.584 -0.019 0.000 1.134 1433 A CA -0.374 51.648 52.037 -0.025 0.000 0.827 1433 A CB 0.919 19.911 19.000 -0.013 0.000 1.136 1433 A HN 0.659 nan 8.150 nan 0.000 0.493 1434 S N 0.227 115.918 115.700 -0.014 0.000 2.562 1434 S HA 0.180 4.650 4.470 0.000 0.000 0.275 1434 S C 1.218 175.818 174.600 0.001 0.000 1.281 1434 S CA -0.372 57.823 58.200 -0.008 0.000 1.045 1434 S CB 0.566 63.760 63.200 -0.010 0.000 0.962 1434 S HN 0.831 nan 8.310 nan 0.000 0.503 1435 H N 2.366 121.389 119.070 -0.079 0.000 2.387 1435 H HA -0.046 4.510 4.556 0.000 0.000 0.299 1435 H C 1.697 176.994 175.328 -0.052 0.000 1.090 1435 H CA 1.763 57.771 56.048 -0.066 0.000 1.332 1435 H CB 0.268 29.974 29.762 -0.094 0.000 1.386 1435 H HN 0.780 nan 8.280 nan 0.000 0.516 1436 E N 0.197 120.362 120.200 -0.058 0.000 2.347 1436 E HA 0.046 4.396 4.350 0.000 0.000 0.196 1436 E C 0.878 177.415 176.600 -0.105 0.000 1.008 1436 E CA 0.439 56.786 56.400 -0.088 0.000 0.852 1436 E CB 0.092 29.780 29.700 -0.020 0.000 0.783 1436 E HN 0.673 nan 8.360 nan 0.000 0.505 1437 G N -0.913 107.833 108.800 -0.089 0.000 2.698 1437 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 1437 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 1437 G C 0.689 175.560 174.900 -0.048 0.000 1.352 1437 G CA -0.260 44.797 45.100 -0.073 0.000 0.879 1437 G HN 0.828 nan 8.290 nan 0.000 0.567 1438 G N -0.138 108.636 108.800 -0.043 0.000 2.601 1438 G HA2 -0.143 3.817 3.960 0.000 0.000 0.306 1438 G HA3 -0.143 3.817 3.960 0.000 0.000 0.306 1438 G C 0.685 175.571 174.900 -0.022 0.000 1.172 1438 G CA 1.415 46.496 45.100 -0.031 0.000 0.966 1438 G HN 2.628 nan 8.290 nan 0.000 0.542 1439 N N 0.385 119.075 118.700 -0.017 0.000 2.599 1439 N HA 0.432 5.172 4.740 0.000 0.000 0.309 1439 N C -0.519 174.989 175.510 -0.004 0.000 1.743 1439 N CA 0.194 53.239 53.050 -0.009 0.000 0.918 1439 N CB 0.958 39.441 38.487 -0.007 0.000 1.339 1439 N HN 0.638 nan 8.380 nan 0.000 0.493 1440 V N 0.217 120.127 119.914 -0.006 0.000 2.547 1440 V HA 0.478 4.598 4.120 0.000 0.000 0.299 1440 V C 0.279 176.378 176.094 0.009 0.000 1.040 1440 V CA -0.557 61.744 62.300 0.002 0.000 0.913 1440 V CB 1.745 33.566 31.823 -0.004 0.000 0.992 1440 V HN 0.278 nan 8.190 nan 0.000 0.449 1441 S N 2.156 117.869 115.700 0.022 0.000 2.549 1441 S HA 0.548 5.018 4.470 0.000 0.000 0.297 1441 S C -0.292 174.340 174.600 0.052 0.000 1.115 1441 S CA -0.550 57.671 58.200 0.036 0.000 1.059 1441 S CB 1.819 65.046 63.200 0.045 0.000 1.046 1441 S HN 0.472 nan 8.310 nan 0.000 0.506 1442 V N 3.602 123.553 119.914 0.061 0.000 2.521 1442 V HA 0.152 4.272 4.120 0.000 0.000 0.286 1442 V C 0.311 176.512 176.094 0.178 0.000 1.034 1442 V CA -0.258 62.099 62.300 0.094 0.000 1.045 1442 V CB 0.138 32.006 31.823 0.076 0.000 0.974 1442 V HN 0.639 nan 8.190 nan 0.000 0.480 1443 K N 3.508 124.077 120.400 0.281 0.000 2.326 1443 K HA 0.144 4.464 4.320 0.000 0.000 0.275 1443 K C 0.641 177.418 176.600 0.295 0.000 1.018 1443 K CA -0.120 56.355 56.287 0.312 0.000 0.962 1443 K CB 0.053 32.782 32.500 0.382 0.000 0.953 1443 K HN 0.575 nan 8.250 nan 0.000 0.475 1444 Y N 2.557 122.913 120.300 0.094 0.000 2.062 1444 Y HA -0.416 4.134 4.550 0.000 0.000 0.273 1444 Y C 1.602 177.518 175.900 0.026 0.000 1.206 1444 Y CA 2.746 60.876 58.100 0.049 0.000 1.125 1444 Y CB -0.725 37.705 38.460 -0.050 0.000 0.951 1444 Y HN 0.762 nan 8.280 nan 0.000 0.501 1445 T N 0.561 115.005 114.554 -0.184 0.000 2.653 1445 T HA -0.283 4.067 4.350 0.000 0.000 0.268 1445 T C 1.553 175.965 174.700 -0.480 0.000 1.035 1445 T CA 2.201 64.025 62.100 -0.460 0.000 1.154 1445 T CB -0.929 67.521 68.868 -0.697 0.000 0.862 1445 T HN 0.382 nan 8.240 nan 0.000 0.441 1446 F N 0.769 120.673 119.950 -0.078 0.000 2.367 1446 F HA 0.110 4.638 4.527 0.000 0.000 0.298 1446 F C 2.819 178.558 175.800 -0.102 0.000 1.094 1446 F CA 0.553 58.502 58.000 -0.086 0.000 1.409 1446 F CB -0.902 38.063 39.000 -0.059 0.000 1.064 1446 F HN 0.090 nan 8.300 nan 0.000 0.528 1447 T N -2.149 112.452 114.554 0.078 0.000 3.081 1447 T HA -0.022 4.328 4.350 0.000 0.000 0.255 1447 T C -0.112 174.492 174.700 -0.160 0.000 1.113 1447 T CA 0.699 62.807 62.100 0.013 0.000 1.082 1447 T CB -0.357 68.581 68.868 0.117 0.000 0.939 1447 T HN 0.153 nan 8.240 nan 0.000 0.506 1448 H N 0.808 119.677 119.070 -0.334 0.000 2.348 1448 H HA 0.305 4.861 4.556 0.000 0.000 0.232 1448 H C -1.861 173.293 175.328 -0.291 0.000 1.419 1448 H CA -1.816 54.009 56.048 -0.372 0.000 1.416 1448 H CB 1.331 30.634 29.762 -0.765 0.000 1.510 1448 H HN 0.141 nan 8.280 nan 0.000 0.507 1449 P HA 0.045 nan 4.420 nan 0.000 0.229 1449 P C 0.909 178.189 177.300 -0.033 0.000 1.160 1449 P CA 1.337 64.380 63.100 -0.095 0.000 0.777 1449 P CB 0.906 32.546 31.700 -0.100 0.000 0.814 1450 G N 1.872 110.678 108.800 0.011 0.000 2.568 1450 G HA2 -0.262 3.698 3.960 0.000 0.000 0.222 1450 G HA3 -0.262 3.698 3.960 0.000 0.000 0.222 1450 G C 0.621 175.603 174.900 0.136 0.000 1.321 1450 G CA 0.335 45.478 45.100 0.072 0.000 0.893 1450 G HN 0.319 nan 8.290 nan 0.000 0.569 1451 E N -0.020 120.267 120.200 0.145 0.000 2.338 1451 E HA 0.047 4.397 4.350 0.000 0.000 0.197 1451 E C 2.127 178.921 176.600 0.323 0.000 1.007 1451 E CA 1.455 57.977 56.400 0.203 0.000 0.849 1451 E CB -0.046 29.721 29.700 0.112 0.000 0.774 1451 E HN 0.492 nan 8.360 nan 0.000 0.506 1452 R N 0.770 121.393 120.500 0.206 0.000 2.236 1452 R HA 0.136 4.476 4.340 0.000 0.000 0.208 1452 R C 1.060 177.397 176.300 0.062 0.000 1.036 1452 R CA 0.676 56.882 56.100 0.175 0.000 1.001 1452 R CB -0.373 29.974 30.300 0.078 0.000 0.896 1452 R HN 0.318 nan 8.270 nan 0.000 0.464 1453 G N 1.520 110.291 108.800 -0.050 0.000 2.692 1453 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 1453 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 1453 G C -0.256 174.454 174.900 -0.318 0.000 1.340 1453 G CA -0.467 44.359 45.100 -0.456 0.000 0.896 1453 G HN 0.209 nan 8.290 nan 0.000 0.570 1454 I N 0.660 121.003 120.570 -0.378 0.000 2.354 1454 I HA 0.321 4.491 4.170 0.000 0.000 0.292 1454 I C -0.803 175.179 176.117 -0.225 0.000 0.989 1454 I CA -0.581 60.584 61.300 -0.226 0.000 1.188 1454 I CB 1.754 39.645 38.000 -0.182 0.000 1.342 1454 I HN 0.308 nan 8.210 nan 0.000 0.457 1455 D N 6.513 126.832 120.400 -0.135 0.000 2.313 1455 D HA 0.264 4.904 4.640 0.000 0.000 0.239 1455 D C 1.015 177.187 176.300 -0.213 0.000 1.142 1455 D CA -0.236 53.671 54.000 -0.154 0.000 0.847 1455 D CB 1.479 42.280 40.800 0.002 0.000 1.082 1455 D HN 0.398 nan 8.370 nan 0.000 0.480 1456 L N 1.033 122.057 121.223 -0.332 0.000 2.376 1456 L HA -0.053 4.287 4.340 0.000 0.000 0.219 1456 L C 2.034 178.759 176.870 -0.242 0.000 1.133 1456 L CA 0.457 55.140 54.840 -0.262 0.000 0.816 1456 L CB -0.144 41.746 42.059 -0.281 0.000 0.933 1456 L HN 0.316 nan 8.230 nan 0.000 0.449 1457 S N -0.607 114.922 115.700 -0.286 0.000 2.595 1457 S HA -0.079 4.391 4.470 0.000 0.000 0.235 1457 S C 2.006 176.501 174.600 -0.174 0.000 0.974 1457 S CA 0.682 58.751 58.200 -0.218 0.000 0.942 1457 S CB -0.094 62.985 63.200 -0.202 0.000 0.766 1457 S HN 0.372 nan 8.310 nan 0.000 0.536 1458 S N 0.822 116.426 115.700 -0.159 0.000 2.453 1458 S HA 0.336 4.806 4.470 0.000 0.000 0.231 1458 S C 0.649 175.046 174.600 -0.338 0.000 1.005 1458 S CA 0.689 58.776 58.200 -0.190 0.000 0.949 1458 S CB 0.154 63.311 63.200 -0.071 0.000 0.774 1458 S HN 0.642 nan 8.310 nan 0.000 0.510 1459 A N 0.482 123.180 122.820 -0.203 0.000 2.730 1459 A HA 0.671 4.991 4.320 0.000 0.000 0.280 1459 A C -0.204 177.346 177.584 -0.056 0.000 1.307 1459 A CA -0.283 51.679 52.037 -0.125 0.000 0.933 1459 A CB -0.270 18.749 19.000 0.030 0.000 1.431 1459 A HN 0.335 nan 8.150 nan 0.000 0.601 1460 A N -0.018 122.749 122.820 -0.088 0.000 2.274 1460 A HA 0.737 5.057 4.320 0.000 0.000 0.297 1460 A C 0.901 178.443 177.584 -0.070 0.000 1.191 1460 A CA 0.430 52.414 52.037 -0.089 0.000 0.889 1460 A CB 0.553 19.478 19.000 -0.126 0.000 1.294 1460 A HN 0.514 nan 8.150 nan 0.000 0.506 1461 D N -1.563 118.773 120.400 -0.108 0.000 2.414 1461 D HA -0.060 4.580 4.640 0.000 0.000 0.237 1461 D C 2.044 178.262 176.300 -0.137 0.000 0.975 1461 D CA 1.697 55.608 54.000 -0.147 0.000 0.917 1461 D CB -0.144 40.488 40.800 -0.280 0.000 1.061 1461 D HN 0.565 nan 8.370 nan 0.000 0.480 1462 T N 0.530 115.005 114.554 -0.132 0.000 2.452 1462 T HA -0.174 4.176 4.350 0.000 0.000 0.251 1462 T C 1.752 176.413 174.700 -0.064 0.000 1.232 1462 T CA 2.090 64.131 62.100 -0.097 0.000 1.226 1462 T CB -0.287 68.534 68.868 -0.079 0.000 0.864 1462 T HN 0.053 nan 8.240 nan 0.000 0.399 1463 I N 1.159 121.698 120.570 -0.051 0.000 3.883 1463 I HA 0.327 4.497 4.170 0.000 0.000 0.326 1463 I C 1.634 177.732 176.117 -0.031 0.000 1.283 1463 I CA 0.565 61.845 61.300 -0.033 0.000 1.161 1463 I CB -1.180 36.807 38.000 -0.022 0.000 1.012 1463 I HN 0.781 nan 8.210 nan 0.000 0.421 1464 G N 4.087 112.862 108.800 -0.042 0.000 2.473 1464 G HA2 -0.142 3.818 3.960 0.000 0.000 0.289 1464 G HA3 -0.142 3.818 3.960 0.000 0.000 0.289 1464 G C -2.321 172.557 174.900 -0.037 0.000 1.084 1464 G CA -0.322 44.760 45.100 -0.031 0.000 1.215 1464 G HN 0.293 nan 8.290 nan 0.000 0.527 1465 P HA 0.845 nan 4.420 nan 0.000 0.296 1465 P C -0.082 177.119 177.300 -0.165 0.000 1.297 1465 P CA -0.336 62.712 63.100 -0.088 0.000 0.947 1465 P CB 2.174 33.825 31.700 -0.083 0.000 1.366 1466 G N -0.067 108.611 108.800 -0.202 0.000 4.142 1466 G HA2 0.214 4.174 3.960 0.000 0.000 0.310 1466 G HA3 0.214 4.174 3.960 0.000 0.000 0.310 1466 G C 0.557 175.312 174.900 -0.242 0.000 1.384 1466 G CA -0.276 44.596 45.100 -0.380 0.000 0.838 1466 G HN 0.429 nan 8.290 nan 0.000 0.512 1467 R N 0.959 121.355 120.500 -0.174 0.000 2.457 1467 R HA -0.128 4.212 4.340 0.000 0.000 0.198 1467 R C 2.497 178.730 176.300 -0.111 0.000 0.965 1467 R CA 2.421 58.459 56.100 -0.102 0.000 0.807 1467 R CB -0.056 30.208 30.300 -0.059 0.000 0.716 1467 R HN 0.458 nan 8.270 nan 0.000 0.455 1468 A N -1.018 121.742 122.820 -0.100 0.000 1.942 1468 A HA 0.224 4.544 4.320 0.000 0.000 0.209 1468 A C 0.656 178.022 177.584 -0.364 0.000 1.214 1468 A CA 0.385 52.281 52.037 -0.235 0.000 0.686 1468 A CB 0.218 19.087 19.000 -0.219 0.000 0.871 1468 A HN 0.299 nan 8.150 nan 0.000 0.460 1469 F N -4.708 115.212 119.950 -0.051 0.000 2.900 1469 F HA 0.552 5.079 4.527 0.000 0.000 0.375 1469 F C 0.735 176.472 175.800 -0.104 0.000 1.258 1469 F CA -0.489 57.503 58.000 -0.013 0.000 1.094 1469 F CB 0.625 39.639 39.000 0.023 0.000 1.505 1469 F HN -0.032 nan 8.300 nan 0.000 0.510 1470 Y N -1.072 119.353 120.300 0.209 0.000 2.512 1470 Y HA 0.310 4.860 4.550 0.000 0.000 0.268 1470 Y C 0.276 176.158 175.900 -0.031 0.000 1.102 1470 Y CA 0.382 58.501 58.100 0.031 0.000 1.261 1470 Y CB 1.050 39.495 38.460 -0.025 0.000 1.250 1470 Y HN 0.532 nan 8.280 nan 0.000 0.506 1471 T N -3.120 111.520 114.554 0.143 0.000 2.663 1471 T HA 0.081 4.431 4.350 0.000 0.000 0.302 1471 T C 0.900 175.515 174.700 -0.143 0.000 1.523 1471 T CA 0.036 62.146 62.100 0.017 0.000 1.011 1471 T CB 0.589 69.462 68.868 0.008 0.000 1.841 1471 T HN -0.213 nan 8.240 nan 0.000 0.462 1472 T N 1.619 116.117 114.554 -0.093 0.000 2.624 1472 T HA -0.150 4.200 4.350 0.000 0.000 0.268 1472 T C 1.563 176.023 174.700 -0.401 0.000 1.041 1472 T CA 1.964 63.876 62.100 -0.314 0.000 1.159 1472 T CB -0.309 68.469 68.868 -0.150 0.000 0.863 1472 T HN 0.485 nan 8.240 nan 0.000 0.434 1473 K N -0.111 120.248 120.400 -0.070 0.000 2.273 1473 K HA 0.352 4.672 4.320 0.000 0.000 0.206 1473 K C 0.889 177.609 176.600 0.201 0.000 1.072 1473 K CA 0.139 56.468 56.287 0.069 0.000 0.953 1473 K CB 0.267 32.819 32.500 0.086 0.000 1.043 1473 K HN 0.140 nan 8.250 nan 0.000 0.477 1474 N N -0.622 118.171 118.700 0.154 0.000 3.405 1474 N HA -0.019 4.721 4.740 0.000 0.000 0.292 1474 N C -2.036 173.507 175.510 0.055 0.000 1.456 1474 N CA -0.685 52.469 53.050 0.173 0.000 0.861 1474 N CB 0.381 38.949 38.487 0.134 0.000 1.643 1474 N HN -0.037 nan 8.380 nan 0.000 0.474 1475 N N 1.373 120.047 118.700 -0.044 0.000 2.383 1475 N HA -0.029 4.711 4.740 0.000 0.000 0.295 1475 N C -1.099 174.323 175.510 -0.146 0.000 1.281 1475 N CA 0.647 53.575 53.050 -0.203 0.000 1.048 1475 N CB -0.280 37.984 38.487 -0.372 0.000 1.455 1475 N HN 0.329 nan 8.380 nan 0.000 0.488 1476 E N 2.517 122.638 120.200 -0.133 0.000 2.199 1476 E HA 0.199 4.549 4.350 0.000 0.000 0.269 1476 E C -0.481 176.046 176.600 -0.122 0.000 0.899 1476 E CA -0.974 55.396 56.400 -0.050 0.000 0.772 1476 E CB 1.311 31.072 29.700 0.101 0.000 1.155 1476 E HN 0.196 nan 8.360 nan 0.000 0.408 1477 V N 3.626 123.516 119.914 -0.040 0.000 2.798 1477 V HA -0.058 4.062 4.120 0.000 0.000 0.295 1477 V C 1.308 177.371 176.094 -0.053 0.000 1.066 1477 V CA 1.854 64.136 62.300 -0.031 0.000 1.244 1477 V CB -0.526 31.312 31.823 0.024 0.000 0.829 1477 V HN 1.082 nan 8.190 nan 0.000 0.464 1478 G N 2.947 111.661 108.800 -0.142 0.000 2.168 1478 G HA2 -0.059 3.901 3.960 0.000 0.000 0.197 1478 G HA3 -0.059 3.901 3.960 0.000 0.000 0.197 1478 G C 0.410 175.012 174.900 -0.498 0.000 0.997 1478 G CA -0.192 44.824 45.100 -0.139 0.000 0.658 1478 G HN 1.437 nan 8.290 nan 0.000 0.513 1479 G N 0.518 108.843 108.800 -0.791 0.000 2.539 1479 G HA2 0.629 4.589 3.960 0.000 0.000 0.258 1479 G HA3 0.629 4.589 3.960 0.000 0.000 0.258 1479 G C -1.901 172.815 174.900 -0.306 0.000 1.202 1479 G CA -0.547 44.021 45.100 -0.887 0.000 0.851 1479 G HN 0.250 nan 8.290 nan 0.000 0.556 1480 P HA 0.186 nan 4.420 nan 0.000 0.282 1480 P C -0.035 177.263 177.300 -0.003 0.000 1.249 1480 P CA -0.432 62.630 63.100 -0.063 0.000 0.806 1480 P CB 1.841 33.505 31.700 -0.059 0.000 0.984 1481 V N 4.143 124.083 119.914 0.045 0.000 2.485 1481 V HA -0.003 4.117 4.120 0.000 0.000 0.287 1481 V C 1.064 177.192 176.094 0.056 0.000 1.022 1481 V CA 0.457 62.820 62.300 0.104 0.000 1.067 1481 V CB -0.521 31.340 31.823 0.063 0.000 0.967 1481 V HN 0.465 nan 8.190 nan 0.000 0.479 1482 K N 4.477 124.916 120.400 0.066 0.000 2.684 1482 K HA 0.246 4.566 4.320 0.000 0.000 0.215 1482 K C -0.466 176.126 176.600 -0.014 0.000 1.073 1482 K CA -0.298 55.987 56.287 -0.003 0.000 1.197 1482 K CB 0.039 32.515 32.500 -0.041 0.000 0.955 1482 K HN 0.657 nan 8.250 nan 0.000 0.473 1483 D N 1.478 121.892 120.400 0.023 0.000 2.336 1483 D HA -0.017 4.623 4.640 0.000 0.000 0.249 1483 D C 1.433 177.702 176.300 -0.051 0.000 1.213 1483 D CA -0.020 53.973 54.000 -0.012 0.000 0.870 1483 D CB 1.561 42.407 40.800 0.076 0.000 1.076 1483 D HN -0.140 nan 8.370 nan 0.000 0.483 1484 V N 3.054 122.901 119.914 -0.111 0.000 2.343 1484 V HA -0.231 3.889 4.120 0.000 0.000 0.247 1484 V C 2.290 178.312 176.094 -0.120 0.000 1.051 1484 V CA 0.743 62.977 62.300 -0.111 0.000 1.036 1484 V CB -0.419 31.320 31.823 -0.140 0.000 0.654 1484 V HN 0.483 nan 8.190 nan 0.000 0.451 1485 I N -0.694 119.734 120.570 -0.238 0.000 2.700 1485 I HA -0.185 3.985 4.170 0.000 0.000 0.261 1485 I C 1.612 177.593 176.117 -0.226 0.000 1.219 1485 I CA 1.556 62.673 61.300 -0.306 0.000 1.463 1485 I CB -0.274 37.427 38.000 -0.499 0.000 1.092 1485 I HN 0.345 nan 8.210 nan 0.000 0.452 1486 Y N 0.823 121.127 120.300 0.007 0.000 2.555 1486 Y HA 0.308 4.858 4.550 0.000 0.000 0.259 1486 Y C 0.990 176.912 175.900 0.037 0.000 1.179 1486 Y CA -1.077 57.033 58.100 0.018 0.000 1.230 1486 Y CB -1.055 37.412 38.460 0.011 0.000 1.146 1486 Y HN 0.146 nan 8.280 nan 0.000 0.526 1487 N N 0.284 119.074 118.700 0.151 0.000 2.681 1487 N HA -0.303 4.437 4.740 0.000 0.000 0.250 1487 N C 0.376 176.007 175.510 0.202 0.000 1.133 1487 N CA 1.397 54.538 53.050 0.151 0.000 0.732 1487 N CB -1.556 37.025 38.487 0.155 0.000 1.107 1487 N HN 0.606 nan 8.380 nan 0.000 0.559 1488 M N -2.672 117.008 119.600 0.133 0.000 2.762 1488 M HA -0.320 4.160 4.480 0.000 0.000 0.190 1488 M C 0.362 176.691 176.300 0.047 0.000 0.586 1488 M CA 1.884 57.222 55.300 0.064 0.000 0.620 1488 M CB -2.076 30.513 32.600 -0.019 0.000 2.269 1488 M HN 0.667 nan 8.290 nan 0.000 0.563 1489 N N -2.266 116.498 118.700 0.106 0.000 2.036 1489 N HA 0.379 5.119 4.740 0.000 0.000 0.224 1489 N C 0.762 176.309 175.510 0.063 0.000 1.381 1489 N CA -0.095 53.002 53.050 0.077 0.000 0.746 1489 N CB 1.191 39.752 38.487 0.123 0.000 1.213 1489 N HN 0.434 nan 8.380 nan 0.000 0.524 1490 G N 0.915 109.746 108.800 0.052 0.000 2.143 1490 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 1490 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 1490 G C 0.107 175.005 174.900 -0.004 0.000 0.981 1490 G CA 0.785 45.863 45.100 -0.037 0.000 0.665 1490 G HN 0.770 nan 8.290 nan 0.000 0.528 1491 T N -1.948 112.661 114.554 0.092 0.000 2.927 1491 T HA 0.787 5.137 4.350 0.000 0.000 0.286 1491 T C 0.157 174.965 174.700 0.179 0.000 1.040 1491 T CA -1.037 61.127 62.100 0.107 0.000 1.010 1491 T CB 2.356 71.294 68.868 0.117 0.000 1.177 1491 T HN 0.459 nan 8.240 nan 0.000 0.546 1492 L N 1.831 123.141 121.223 0.145 0.000 2.307 1492 L HA 0.365 4.705 4.340 0.000 0.000 0.282 1492 L C 1.477 178.403 176.870 0.095 0.000 1.051 1492 L CA -0.933 53.998 54.840 0.153 0.000 0.804 1492 L CB 1.493 43.625 42.059 0.121 0.000 1.197 1492 L HN 0.673 nan 8.230 nan 0.000 0.431 1493 L N 3.340 124.603 121.223 0.067 0.000 2.043 1493 L HA -0.135 4.205 4.340 0.000 0.000 0.212 1493 L C 2.101 178.985 176.870 0.023 0.000 1.075 1493 L CA 2.407 57.264 54.840 0.029 0.000 0.752 1493 L CB -0.651 41.405 42.059 -0.005 0.000 0.891 1493 L HN 0.800 nan 8.230 nan 0.000 0.432 1494 G N -1.061 107.756 108.800 0.027 0.000 2.501 1494 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 1494 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 1494 G C 1.279 176.182 174.900 0.004 0.000 1.114 1494 G CA 0.820 45.935 45.100 0.024 0.000 0.757 1494 G HN 0.494 nan 8.290 nan 0.000 0.559 1495 N N -0.158 118.546 118.700 0.007 0.000 2.336 1495 N HA 0.071 4.811 4.740 0.000 0.000 0.189 1495 N C 1.517 177.004 175.510 -0.037 0.000 1.113 1495 N CA -0.187 52.850 53.050 -0.021 0.000 0.858 1495 N CB 0.356 38.837 38.487 -0.010 0.000 0.970 1495 N HN 0.103 nan 8.380 nan 0.000 0.471 1496 L N 0.446 121.671 121.223 0.002 0.000 2.353 1496 L HA -0.001 4.339 4.340 0.000 0.000 0.220 1496 L C 1.456 178.304 176.870 -0.036 0.000 1.133 1496 L CA 0.855 55.742 54.840 0.078 0.000 0.798 1496 L CB -0.478 41.595 42.059 0.022 0.000 0.922 1496 L HN 0.067 nan 8.230 nan 0.000 0.445 1497 L N -1.392 119.702 121.223 -0.216 0.000 2.549 1497 L HA -0.113 4.227 4.340 0.000 0.000 0.229 1497 L C 2.066 178.823 176.870 -0.189 0.000 1.158 1497 L CA 0.768 55.329 54.840 -0.465 0.000 0.842 1497 L CB -0.703 41.119 42.059 -0.395 0.000 0.952 1497 L HN 0.208 nan 8.230 nan 0.000 0.452 1498 I N -1.485 118.972 120.570 -0.189 0.000 2.830 1498 I HA -0.087 4.083 4.170 0.000 0.000 0.263 1498 I C 0.683 176.673 176.117 -0.213 0.000 1.230 1498 I CA 0.579 61.742 61.300 -0.228 0.000 1.480 1498 I CB -0.195 37.578 38.000 -0.378 0.000 1.095 1498 I HN -0.140 nan 8.210 nan 0.000 0.455 1499 F N 1.589 121.549 119.950 0.016 0.000 2.378 1499 F HA 0.465 4.992 4.527 0.000 0.000 0.325 1499 F C -1.878 173.943 175.800 0.035 0.000 1.097 1499 F CA -2.927 55.089 58.000 0.027 0.000 1.079 1499 F CB -0.561 38.431 39.000 -0.012 0.000 1.240 1499 F HN -0.213 nan 8.300 nan 0.000 0.519 1500 P HA 0.055 nan 4.420 nan 0.000 0.261 1500 P C -0.911 176.422 177.300 0.055 0.000 1.183 1500 P CA 0.769 63.839 63.100 -0.049 0.000 0.761 1500 P CB 0.115 31.692 31.700 -0.206 0.000 0.785 1501 H N 1.334 120.339 119.070 -0.109 0.000 2.948 1501 H HA 0.556 5.112 4.556 0.000 0.000 0.315 1501 H C -1.492 173.747 175.328 -0.147 0.000 1.360 1501 H CA -0.865 55.094 56.048 -0.150 0.000 1.125 1501 H CB 1.271 30.910 29.762 -0.206 0.000 1.844 1501 H HN 0.339 nan 8.280 nan 0.000 0.529 1502 Q N 0.348 120.013 119.800 -0.225 0.000 2.482 1502 Q HA 0.398 4.738 4.340 0.000 0.000 0.286 1502 Q C -1.664 174.252 176.000 -0.139 0.000 1.007 1502 Q CA -0.761 54.940 55.803 -0.170 0.000 0.801 1502 Q CB 3.284 31.963 28.738 -0.099 0.000 1.455 1502 Q HN 0.387 nan 8.270 nan 0.000 0.398 1503 F N 0.945 120.923 119.950 0.047 0.000 2.480 1503 F HA 0.506 5.033 4.527 0.000 0.000 0.329 1503 F C 0.237 176.053 175.800 0.027 0.000 1.091 1503 F CA -0.597 57.437 58.000 0.057 0.000 0.972 1503 F CB 1.200 40.245 39.000 0.076 0.000 1.150 1503 F HN 0.312 nan 8.300 nan 0.000 0.467 1504 I N 3.206 123.915 120.570 0.232 0.000 2.377 1504 I HA 0.155 4.325 4.170 0.000 0.000 0.282 1504 I C -0.368 175.866 176.117 0.196 0.000 1.091 1504 I CA -0.425 60.965 61.300 0.150 0.000 1.207 1504 I CB 0.107 38.151 38.000 0.074 0.000 1.429 1504 I HN 0.432 nan 8.210 nan 0.000 0.491 1505 N N 5.755 124.558 118.700 0.171 0.000 2.415 1505 N HA 0.208 4.948 4.740 0.000 0.000 0.246 1505 N C 1.037 176.621 175.510 0.122 0.000 1.078 1505 N CA -0.059 53.073 53.050 0.137 0.000 0.942 1505 N CB 0.943 39.470 38.487 0.066 0.000 1.140 1505 N HN 0.508 nan 8.380 nan 0.000 0.501 1506 L N 2.869 124.187 121.223 0.159 0.000 2.151 1506 L HA -0.287 4.053 4.340 0.000 0.000 0.215 1506 L C 2.145 179.064 176.870 0.083 0.000 1.084 1506 L CA 1.555 56.474 54.840 0.131 0.000 0.764 1506 L CB -0.294 41.857 42.059 0.154 0.000 0.891 1506 L HN 0.631 nan 8.230 nan 0.000 0.435 1507 R N -1.397 119.143 120.500 0.067 0.000 2.235 1507 R HA -0.028 4.312 4.340 0.000 0.000 0.213 1507 R C 1.578 177.894 176.300 0.027 0.000 1.059 1507 R CA 1.405 57.527 56.100 0.036 0.000 0.997 1507 R CB -0.570 29.741 30.300 0.018 0.000 0.884 1507 R HN 0.141 nan 8.270 nan 0.000 0.462 1508 T N -0.285 114.292 114.554 0.038 0.000 3.111 1508 T HA 0.099 4.449 4.350 0.000 0.000 0.236 1508 T C 0.194 174.916 174.700 0.037 0.000 0.984 1508 T CA 0.596 62.715 62.100 0.032 0.000 1.195 1508 T CB -0.109 68.778 68.868 0.033 0.000 0.929 1508 T HN 0.570 nan 8.240 nan 0.000 0.431 1509 N N 1.061 119.790 118.700 0.049 0.000 2.509 1509 N HA 0.440 5.180 4.740 0.000 0.000 0.280 1509 N C -0.439 175.098 175.510 0.046 0.000 1.306 1509 N CA -0.821 52.255 53.050 0.044 0.000 0.782 1509 N CB 1.083 39.597 38.487 0.045 0.000 1.493 1509 N HN 0.047 nan 8.380 nan 0.000 0.498 1510 N N -1.862 116.855 118.700 0.027 0.000 2.159 1510 N HA 0.114 4.854 4.740 0.000 0.000 0.217 1510 N C -1.120 174.374 175.510 -0.027 0.000 1.223 1510 N CA -0.004 53.056 53.050 0.017 0.000 0.896 1510 N CB 0.461 38.956 38.487 0.014 0.000 1.064 1510 N HN 0.732 nan 8.380 nan 0.000 0.518 1511 T N -2.990 111.536 114.554 -0.047 0.000 2.883 1511 T HA 0.865 5.215 4.350 0.000 0.000 0.301 1511 T C -1.240 173.381 174.700 -0.132 0.000 1.158 1511 T CA -0.824 61.180 62.100 -0.161 0.000 1.007 1511 T CB 1.947 70.700 68.868 -0.192 0.000 1.186 1511 T HN 0.266 nan 8.240 nan 0.000 0.499 1512 A N 1.138 123.823 122.820 -0.224 0.000 2.393 1512 A HA 0.820 5.140 4.320 0.000 0.000 0.306 1512 A C -0.377 177.128 177.584 -0.132 0.000 1.050 1512 A CA -0.841 51.119 52.037 -0.128 0.000 0.724 1512 A CB 1.697 20.634 19.000 -0.105 0.000 1.248 1512 A HN 0.887 nan 8.150 nan 0.000 0.424 1513 T N 2.489 117.031 114.554 -0.020 0.000 2.881 1513 T HA 0.590 4.940 4.350 0.000 0.000 0.291 1513 T C -0.789 173.914 174.700 0.006 0.000 0.990 1513 T CA 0.004 62.141 62.100 0.062 0.000 0.976 1513 T CB 0.473 69.445 68.868 0.173 0.000 0.970 1513 T HN 0.469 nan 8.240 nan 0.000 0.438 1514 I N 2.930 123.492 120.570 -0.013 0.000 2.466 1514 I HA 0.452 4.622 4.170 0.000 0.000 0.289 1514 I C -0.569 175.498 176.117 -0.083 0.000 1.026 1514 I CA -1.173 60.091 61.300 -0.060 0.000 1.078 1514 I CB 2.164 40.118 38.000 -0.076 0.000 1.249 1514 I HN 0.254 nan 8.210 nan 0.000 0.429 1515 V N 7.214 127.034 119.914 -0.155 0.000 2.383 1515 V HA 0.438 4.558 4.120 0.000 0.000 0.275 1515 V C 0.051 176.002 176.094 -0.239 0.000 1.036 1515 V CA -0.338 61.793 62.300 -0.281 0.000 0.889 1515 V CB 1.421 32.885 31.823 -0.598 0.000 0.985 1515 V HN 0.450 nan 8.190 nan 0.000 0.459 1516 I N 8.121 128.595 120.570 -0.160 0.000 2.362 1516 I HA 0.455 4.625 4.170 0.000 0.000 0.289 1516 I C -2.255 173.815 176.117 -0.079 0.000 0.994 1516 I CA -1.932 59.331 61.300 -0.062 0.000 1.158 1516 I CB 2.257 40.296 38.000 0.065 0.000 1.315 1516 I HN 0.429 nan 8.210 nan 0.000 0.451 1517 P HA 0.073 nan 4.420 nan 0.000 0.281 1517 P C -1.156 176.177 177.300 0.055 0.000 1.281 1517 P CA -0.515 62.564 63.100 -0.034 0.000 0.811 1517 P CB 0.766 32.469 31.700 0.006 0.000 1.154 1518 Y N 1.048 121.306 120.300 -0.070 0.000 2.537 1518 Y HA 0.259 4.809 4.550 0.000 0.000 0.339 1518 Y C -0.079 175.823 175.900 0.002 0.000 1.066 1518 Y CA 0.160 58.235 58.100 -0.042 0.000 1.357 1518 Y CB -0.565 37.856 38.460 -0.065 0.000 1.175 1518 Y HN 0.089 nan 8.280 nan 0.000 0.525 1519 I N 7.385 127.702 120.570 -0.421 0.000 2.382 1519 I HA 0.335 4.505 4.170 0.000 0.000 0.286 1519 I C -0.459 175.349 176.117 -0.515 0.000 1.002 1519 I CA -0.481 60.615 61.300 -0.340 0.000 1.135 1519 I CB 1.136 39.059 38.000 -0.127 0.000 1.288 1519 I HN 0.637 nan 8.210 nan 0.000 0.448 1520 N N 2.215 120.668 118.700 -0.411 0.000 3.322 1520 N HA 0.149 4.889 4.740 0.000 0.000 0.233 1520 N C 0.041 175.494 175.510 -0.096 0.000 1.399 1520 N CA -0.320 52.571 53.050 -0.265 0.000 0.894 1520 N CB 1.760 39.997 38.487 -0.416 0.000 1.440 1520 N HN 0.411 nan 8.380 nan 0.000 0.503 1521 S N -1.303 114.385 115.700 -0.020 0.000 2.575 1521 S HA 0.263 4.733 4.470 0.000 0.000 0.215 1521 S C 0.697 175.317 174.600 0.035 0.000 0.966 1521 S CA 0.118 58.320 58.200 0.003 0.000 0.911 1521 S CB -0.662 62.538 63.200 0.001 0.000 0.780 1521 S HN 0.521 nan 8.310 nan 0.000 0.514 1522 V N -2.348 117.609 119.914 0.072 0.000 2.823 1522 V HA 0.592 4.712 4.120 0.000 0.000 0.312 1522 V C -2.004 174.205 176.094 0.191 0.000 1.072 1522 V CA -2.280 60.085 62.300 0.109 0.000 0.937 1522 V CB 1.629 33.518 31.823 0.109 0.000 1.013 1522 V HN -0.108 nan 8.190 nan 0.000 0.430 1523 P HA 0.053 nan 4.420 nan 0.000 0.217 1523 P C 0.304 177.698 177.300 0.156 0.000 1.150 1523 P CA 1.313 64.510 63.100 0.162 0.000 0.832 1523 P CB 0.709 32.457 31.700 0.080 0.000 0.787 1524 I N -2.107 118.540 120.570 0.128 0.000 3.006 1524 I HA 0.444 4.614 4.170 0.000 0.000 0.306 1524 I C -1.731 174.467 176.117 0.135 0.000 1.250 1524 I CA -0.837 60.484 61.300 0.035 0.000 0.996 1524 I CB 2.692 40.664 38.000 -0.047 0.000 1.261 1524 I HN -0.301 nan 8.210 nan 0.000 0.442 1525 D N 1.630 122.113 120.400 0.137 0.000 2.615 1525 D HA 0.281 4.921 4.640 0.000 0.000 0.267 1525 D C -1.365 175.026 176.300 0.151 0.000 1.236 1525 D CA -0.126 53.986 54.000 0.187 0.000 0.839 1525 D CB 2.375 43.373 40.800 0.331 0.000 1.380 1525 D HN 0.362 nan 8.370 nan 0.000 0.433 1526 S N 0.783 116.578 115.700 0.158 0.000 2.488 1526 S HA 0.149 4.619 4.470 0.000 0.000 0.278 1526 S C 1.356 176.053 174.600 0.162 0.000 1.259 1526 S CA -0.115 58.166 58.200 0.134 0.000 1.061 1526 S CB 0.236 63.503 63.200 0.112 0.000 0.910 1526 S HN 0.436 nan 8.310 nan 0.000 0.491 1527 M N 3.605 123.274 119.600 0.115 0.000 2.447 1527 M HA -0.009 4.471 4.480 0.000 0.000 0.264 1527 M C 2.092 178.455 176.300 0.105 0.000 1.095 1527 M CA 1.132 56.497 55.300 0.109 0.000 1.125 1527 M CB -0.362 32.279 32.600 0.068 0.000 1.389 1527 M HN 0.896 nan 8.290 nan 0.000 0.459 1528 T N -2.360 112.230 114.554 0.061 0.000 3.057 1528 T HA 0.116 4.466 4.350 0.000 0.000 0.254 1528 T C 1.711 176.490 174.700 0.133 0.000 1.094 1528 T CA 0.261 62.395 62.100 0.056 0.000 1.088 1528 T CB -0.020 68.814 68.868 -0.056 0.000 0.934 1528 T HN 0.344 nan 8.240 nan 0.000 0.497 1529 R N -0.137 120.456 120.500 0.155 0.000 2.365 1529 R HA 0.290 4.630 4.340 0.000 0.000 0.223 1529 R C 0.244 176.737 176.300 0.323 0.000 0.899 1529 R CA -0.043 56.158 56.100 0.168 0.000 1.059 1529 R CB 0.364 30.714 30.300 0.083 0.000 1.086 1529 R HN 0.555 nan 8.270 nan 0.000 0.522 1530 H N 0.381 119.580 119.070 0.215 0.000 2.759 1530 H HA 0.300 4.856 4.556 0.000 0.000 0.354 1530 H C -1.172 174.262 175.328 0.177 0.000 1.074 1530 H CA -0.834 55.325 56.048 0.185 0.000 1.226 1530 H CB 1.415 31.256 29.762 0.131 0.000 1.648 1530 H HN -0.108 nan 8.280 nan 0.000 0.529 1531 N N 4.297 122.997 118.700 0.000 0.000 2.501 1531 N HA 0.059 4.799 4.740 0.000 0.000 0.245 1531 N C 0.469 175.776 175.510 -0.339 0.000 0.974 1531 N CA -0.392 52.563 53.050 -0.157 0.000 0.941 1531 N CB 1.158 39.566 38.487 -0.132 0.000 1.122 1531 N HN 0.688 nan 8.380 nan 0.000 0.507 1532 N N 0.330 118.798 118.700 -0.387 0.000 2.084 1532 N HA -0.080 4.660 4.740 0.000 0.000 0.190 1532 N C 0.847 176.279 175.510 -0.130 0.000 1.030 1532 N CA 1.267 54.127 53.050 -0.317 0.000 0.849 1532 N CB 0.355 38.739 38.487 -0.172 0.000 1.012 1532 N HN 0.389 nan 8.380 nan 0.000 0.423 1533 V N -3.362 116.499 119.914 -0.089 0.000 3.102 1533 V HA 0.677 4.797 4.120 0.000 0.000 0.312 1533 V C -0.443 175.605 176.094 -0.077 0.000 1.135 1533 V CA -1.028 61.227 62.300 -0.075 0.000 1.022 1533 V CB 2.123 33.911 31.823 -0.059 0.000 1.056 1533 V HN -0.047 nan 8.190 nan 0.000 0.436 1534 S N 1.589 117.247 115.700 -0.070 0.000 2.561 1534 S HA 0.733 5.203 4.470 0.000 0.000 0.303 1534 S C -1.141 173.435 174.600 -0.040 0.000 1.110 1534 S CA -0.527 57.662 58.200 -0.018 0.000 1.034 1534 S CB 1.246 64.503 63.200 0.096 0.000 1.010 1534 S HN 1.188 nan 8.310 nan 0.000 0.482 1535 L N 5.568 126.814 121.223 0.040 0.000 2.282 1535 L HA 0.752 5.092 4.340 0.000 0.000 0.288 1535 L C -0.749 176.225 176.870 0.173 0.000 1.033 1535 L CA 0.006 54.890 54.840 0.073 0.000 0.807 1535 L CB 1.082 43.189 42.059 0.081 0.000 1.209 1535 L HN 0.845 nan 8.230 nan 0.000 0.423 1536 M N 4.863 124.515 119.600 0.086 0.000 2.321 1536 M HA 0.584 5.064 4.480 0.000 0.000 0.315 1536 M C -1.525 174.844 176.300 0.115 0.000 1.052 1536 M CA -0.491 54.864 55.300 0.093 0.000 0.936 1536 M CB 2.040 34.627 32.600 -0.022 0.000 1.639 1536 M HN 0.368 nan 8.290 nan 0.000 0.433 1537 V N 6.152 126.193 119.914 0.213 0.000 2.349 1537 V HA 0.524 4.645 4.120 0.000 0.000 0.284 1537 V C -0.785 175.405 176.094 0.160 0.000 1.014 1537 V CA -0.459 61.968 62.300 0.212 0.000 0.826 1537 V CB 1.256 33.295 31.823 0.361 0.000 1.009 1537 V HN 0.701 nan 8.190 nan 0.000 0.431 1538 I N 7.062 127.636 120.570 0.007 0.000 2.436 1538 I HA 0.462 4.632 4.170 0.000 0.000 0.289 1538 I C -2.648 173.412 176.117 -0.094 0.000 1.010 1538 I CA -2.119 59.133 61.300 -0.080 0.000 1.098 1538 I CB 2.799 40.751 38.000 -0.078 0.000 1.266 1538 I HN 0.386 nan 8.210 nan 0.000 0.434 1539 P HA 0.228 nan 4.420 nan 0.000 0.281 1539 P C 0.203 177.538 177.300 0.058 0.000 1.286 1539 P CA -0.167 62.888 63.100 -0.075 0.000 0.772 1539 P CB 0.714 32.403 31.700 -0.020 0.000 0.862 1540 I N 2.402 123.048 120.570 0.127 0.000 2.594 1540 I HA 0.071 4.241 4.170 0.000 0.000 0.237 1540 I C 1.126 177.329 176.117 0.144 0.000 1.071 1540 I CA 0.581 61.962 61.300 0.134 0.000 1.427 1540 I CB -1.576 36.538 38.000 0.190 0.000 1.218 1540 I HN 0.191 nan 8.210 nan 0.000 0.444 1541 A N 4.371 127.297 122.820 0.176 0.000 2.347 1541 A HA 0.406 4.726 4.320 0.000 0.000 0.287 1541 A C -2.135 175.607 177.584 0.263 0.000 1.199 1541 A CA -1.175 50.962 52.037 0.166 0.000 0.851 1541 A CB -0.766 18.313 19.000 0.132 0.000 1.118 1541 A HN 0.132 nan 8.150 nan 0.000 0.525 1542 P HA 0.022 nan 4.420 nan 0.000 0.269 1542 P C -0.223 177.169 177.300 0.152 0.000 1.211 1542 P CA -0.224 63.019 63.100 0.238 0.000 0.781 1542 P CB 0.522 32.295 31.700 0.123 0.000 0.877 1543 L N 2.279 123.493 121.223 -0.015 0.000 2.410 1543 L HA 0.252 4.592 4.340 0.000 0.000 0.273 1543 L C -0.228 176.519 176.870 -0.205 0.000 1.144 1543 L CA 1.080 55.676 54.840 -0.406 0.000 0.863 1543 L CB -0.127 41.298 42.059 -1.058 0.000 1.140 1543 L HN 0.297 nan 8.230 nan 0.000 0.463 1544 T N 5.711 120.176 114.554 -0.149 0.000 2.892 1544 T HA 0.476 4.826 4.350 0.000 0.000 0.311 1544 T C -0.403 174.201 174.700 -0.161 0.000 1.033 1544 T CA -0.416 61.617 62.100 -0.111 0.000 0.991 1544 T CB 0.968 69.800 68.868 -0.059 0.000 0.981 1544 T HN 0.594 nan 8.240 nan 0.000 0.457 1545 V N 2.435 122.227 119.914 -0.202 0.000 2.743 1545 V HA 0.762 4.882 4.120 0.000 0.000 0.301 1545 V C -2.176 173.734 176.094 -0.307 0.000 1.057 1545 V CA -2.256 59.818 62.300 -0.377 0.000 1.006 1545 V CB 0.447 32.129 31.823 -0.235 0.000 1.024 1545 V HN 0.532 nan 8.190 nan 0.000 0.473 1546 P HA 0.182 nan 4.420 nan 0.000 0.273 1546 P C -0.090 177.119 177.300 -0.152 0.000 1.250 1546 P CA -0.126 62.852 63.100 -0.203 0.000 0.793 1546 P CB 0.011 31.580 31.700 -0.218 0.000 1.011 1547 T N 0.250 114.741 114.554 -0.106 0.000 2.871 1547 T HA 0.310 4.660 4.350 0.000 0.000 0.296 1547 T C 1.421 176.066 174.700 -0.090 0.000 0.998 1547 T CA 1.086 63.136 62.100 -0.083 0.000 1.162 1547 T CB -0.347 68.484 68.868 -0.062 0.000 0.947 1547 T HN 0.844 nan 8.240 nan 0.000 0.536 1548 G N 2.035 110.791 108.800 -0.072 0.000 2.299 1548 G HA2 -0.133 3.827 3.960 0.000 0.000 0.237 1548 G HA3 -0.133 3.827 3.960 0.000 0.000 0.237 1548 G C 0.410 175.274 174.900 -0.060 0.000 1.027 1548 G CA 0.009 45.072 45.100 -0.063 0.000 0.619 1548 G HN 1.220 nan 8.290 nan 0.000 0.513 1549 A N 0.534 123.309 122.820 -0.075 0.000 2.386 1549 A HA 0.618 4.938 4.320 0.000 0.000 0.246 1549 A C 0.862 178.425 177.584 -0.034 0.000 1.089 1549 A CA 1.198 53.203 52.037 -0.053 0.000 0.790 1549 A CB 0.101 19.061 19.000 -0.067 0.000 1.042 1549 A HN 0.950 nan 8.150 nan 0.000 0.497 1550 T N 3.189 117.739 114.554 -0.007 0.000 2.870 1550 T HA 0.349 4.699 4.350 0.000 0.000 0.300 1550 T C -2.017 172.679 174.700 -0.007 0.000 0.989 1550 T CA -0.315 61.783 62.100 -0.003 0.000 1.139 1550 T CB 0.430 69.303 68.868 0.009 0.000 0.920 1550 T HN 0.523 nan 8.240 nan 0.000 0.537 1551 P HA 0.145 nan 4.420 nan 0.000 0.228 1551 P C -0.638 176.640 177.300 -0.037 0.000 1.748 1551 P CA -0.234 62.842 63.100 -0.040 0.000 0.909 1551 P CB -0.468 31.210 31.700 -0.037 0.000 1.882 1552 S N 0.074 115.761 115.700 -0.022 0.000 2.596 1552 S HA 0.744 5.214 4.470 0.000 0.000 0.270 1552 S C -1.499 173.102 174.600 0.002 0.000 1.155 1552 S CA -0.824 57.374 58.200 -0.003 0.000 0.827 1552 S CB 1.744 64.972 63.200 0.045 0.000 1.130 1552 S HN 0.018 nan 8.310 nan 0.000 0.467 1553 L N 1.544 122.795 121.223 0.047 0.000 2.513 1553 L HA 0.704 5.044 4.340 0.000 0.000 0.261 1553 L C -2.742 174.215 176.870 0.145 0.000 0.945 1553 L CA -1.449 53.431 54.840 0.067 0.000 0.848 1553 L CB 2.589 44.666 42.059 0.029 0.000 1.334 1553 L HN 0.614 nan 8.230 nan 0.000 0.407 1554 P HA 0.422 nan 4.420 nan 0.000 0.282 1554 P C -1.014 176.299 177.300 0.023 0.000 1.249 1554 P CA -0.191 62.934 63.100 0.043 0.000 0.806 1554 P CB 1.325 33.032 31.700 0.012 0.000 0.984 1555 I N 1.516 122.044 120.570 -0.071 0.000 2.466 1555 I HA 0.308 4.478 4.170 0.000 0.000 0.289 1555 I C 0.031 176.046 176.117 -0.171 0.000 1.026 1555 I CA -0.293 60.921 61.300 -0.144 0.000 1.078 1555 I CB 2.182 39.997 38.000 -0.309 0.000 1.249 1555 I HN 0.147 nan 8.210 nan 0.000 0.429 1556 T N 5.311 119.773 114.554 -0.153 0.000 2.841 1556 T HA 0.542 4.892 4.350 0.000 0.000 0.283 1556 T C -0.453 174.115 174.700 -0.220 0.000 1.000 1556 T CA -0.497 61.507 62.100 -0.161 0.000 0.977 1556 T CB 2.194 71.001 68.868 -0.102 0.000 0.979 1556 T HN 0.151 nan 8.240 nan 0.000 0.446 1557 V N 3.337 123.074 119.914 -0.294 0.000 2.459 1557 V HA 0.607 4.727 4.120 0.000 0.000 0.295 1557 V C -0.088 175.862 176.094 -0.239 0.000 1.029 1557 V CA -0.635 61.441 62.300 -0.374 0.000 0.874 1557 V CB 1.911 33.269 31.823 -0.775 0.000 0.985 1557 V HN 1.016 nan 8.190 nan 0.000 0.438 1558 T N 6.258 120.740 114.554 -0.121 0.000 2.840 1558 T HA 0.694 5.044 4.350 0.000 0.000 0.287 1558 T C -0.521 174.256 174.700 0.130 0.000 0.991 1558 T CA -0.189 61.921 62.100 0.017 0.000 0.964 1558 T CB 1.081 69.959 68.868 0.018 0.000 0.954 1558 T HN 0.384 nan 8.240 nan 0.000 0.438 1559 I N 2.109 122.760 120.570 0.135 0.000 2.569 1559 I HA 0.764 4.934 4.170 0.000 0.000 0.296 1559 I C -0.214 175.959 176.117 0.093 0.000 1.028 1559 I CA -1.193 60.166 61.300 0.098 0.000 1.082 1559 I CB 1.956 39.909 38.000 -0.078 0.000 1.264 1559 I HN 0.692 nan 8.210 nan 0.000 0.429 1560 A N 6.852 129.614 122.820 -0.096 0.000 2.357 1560 A HA 0.772 5.092 4.320 0.000 0.000 0.295 1560 A C -2.782 174.675 177.584 -0.212 0.000 1.121 1560 A CA -1.657 50.148 52.037 -0.386 0.000 0.742 1560 A CB 0.858 19.093 19.000 -1.276 0.000 1.181 1560 A HN 0.320 nan 8.150 nan 0.000 0.454 1561 P HA 0.341 nan 4.420 nan 0.000 0.269 1561 P C -0.504 176.633 177.300 -0.271 0.000 1.209 1561 P CA 0.400 63.343 63.100 -0.262 0.000 0.776 1561 P CB 0.512 32.028 31.700 -0.307 0.000 0.876 1562 M N 1.365 120.757 119.600 -0.347 0.000 2.457 1562 M HA 0.273 4.753 4.480 0.000 0.000 0.300 1562 M C -0.330 175.785 176.300 -0.308 0.000 1.141 1562 M CA -0.585 54.548 55.300 -0.279 0.000 0.901 1562 M CB 1.829 34.260 32.600 -0.282 0.000 1.687 1562 M HN 0.329 nan 8.290 nan 0.000 0.449 1563 C N 1.372 120.488 119.300 -0.307 0.000 4.028 1563 C HA -0.118 4.342 4.460 0.000 0.000 0.300 1563 C C 0.539 175.371 174.990 -0.264 0.000 1.399 1563 C CA 0.341 59.031 59.018 -0.546 0.000 2.051 1563 C CB -3.258 24.030 27.740 -0.753 0.000 1.318 1563 C HN 0.942 nan 8.230 nan 0.000 0.696 1564 T N 1.515 116.016 114.554 -0.089 0.000 2.851 1564 T HA 0.426 4.776 4.350 0.000 0.000 0.298 1564 T C 0.087 174.697 174.700 -0.151 0.000 0.977 1564 T CA 0.219 62.226 62.100 -0.156 0.000 1.126 1564 T CB 1.256 70.108 68.868 -0.027 0.000 0.916 1564 T HN 0.568 nan 8.240 nan 0.000 0.529 1565 E N 1.361 121.310 120.200 -0.418 0.000 2.266 1565 E HA 0.568 4.918 4.350 0.000 0.000 0.268 1565 E C -1.255 174.912 176.600 -0.722 0.000 0.879 1565 E CA -0.672 55.510 56.400 -0.363 0.000 0.762 1565 E CB 1.675 31.262 29.700 -0.189 0.000 1.199 1565 E HN 0.430 nan 8.360 nan 0.000 0.422 1566 F N 0.598 120.399 119.950 -0.248 0.000 2.563 1566 F HA 0.564 5.091 4.527 0.000 0.000 0.316 1566 F C 0.178 175.808 175.800 -0.284 0.000 1.076 1566 F CA -0.581 57.153 58.000 -0.443 0.000 0.921 1566 F CB 2.395 40.794 39.000 -1.002 0.000 1.209 1566 F HN 0.265 nan 8.300 nan 0.000 0.462 1567 S N 0.265 116.015 115.700 0.083 0.000 2.570 1567 S HA 0.601 5.071 4.470 0.000 0.000 0.270 1567 S C -0.336 174.437 174.600 0.288 0.000 1.149 1567 S CA -0.063 58.248 58.200 0.184 0.000 0.837 1567 S CB 1.579 64.820 63.200 0.067 0.000 1.124 1567 S HN 1.660 nan 8.310 nan 0.000 0.465 1568 G N 2.405 111.333 108.800 0.213 0.000 2.353 1568 G HA2 -0.198 3.762 3.960 0.000 0.000 0.294 1568 G HA3 -0.198 3.762 3.960 0.000 0.000 0.294 1568 G C -0.190 174.782 174.900 0.120 0.000 1.077 1568 G CA 0.283 45.470 45.100 0.144 0.000 1.098 1568 G HN 1.005 nan 8.290 nan 0.000 0.511 1569 I N 0.914 121.515 120.570 0.052 0.000 2.471 1569 I HA 0.581 4.751 4.170 0.000 0.000 0.286 1569 I C 0.970 177.041 176.117 -0.075 0.000 1.079 1569 I CA -0.607 60.580 61.300 -0.189 0.000 1.398 1569 I CB 0.149 37.953 38.000 -0.327 0.000 1.403 1569 I HN 0.649 nan 8.210 nan 0.000 0.530 1570 R N 4.247 124.727 120.500 -0.034 0.000 3.444 1570 R HA 0.459 4.799 4.340 0.000 0.000 0.255 1570 R C -0.802 175.574 176.300 0.126 0.000 1.246 1570 R CA -0.298 55.819 56.100 0.027 0.000 0.990 1570 R CB -0.077 30.238 30.300 0.024 0.000 1.503 1570 R HN 0.532 nan 8.270 nan 0.000 0.449 1571 S N 0.344 116.105 115.700 0.101 0.000 2.617 1571 S HA 0.274 4.744 4.470 0.000 0.000 0.259 1571 S C 0.147 174.735 174.600 -0.021 0.000 1.301 1571 S CA -0.706 57.568 58.200 0.123 0.000 0.984 1571 S CB 0.514 63.743 63.200 0.047 0.000 0.954 1571 S HN 0.431 nan 8.310 nan 0.000 0.572 1572 K N 0.773 121.014 120.400 -0.264 0.000 2.414 1572 K HA 0.141 4.461 4.320 0.000 0.000 0.272 1572 K C 0.252 176.758 176.600 -0.156 0.000 0.993 1572 K CA 0.077 56.100 56.287 -0.440 0.000 0.964 1572 K CB 0.339 32.477 32.500 -0.603 0.000 0.925 1572 K HN 0.517 nan 8.250 nan 0.000 0.487 1573 S N 1.765 117.456 115.700 -0.015 0.000 2.576 1573 S HA 0.138 4.608 4.470 0.000 0.000 0.276 1573 S C -0.009 174.604 174.600 0.021 0.000 1.339 1573 S CA -0.504 57.735 58.200 0.065 0.000 1.039 1573 S CB 0.249 63.555 63.200 0.178 0.000 0.902 1573 S HN 0.268 nan 8.310 nan 0.000 0.516 1574 I N 4.084 124.642 120.570 -0.019 0.000 2.306 1574 I HA 0.258 4.428 4.170 0.000 0.000 0.288 1574 I C -0.136 175.933 176.117 -0.080 0.000 1.036 1574 I CA -0.165 61.100 61.300 -0.057 0.000 1.221 1574 I CB 0.786 38.746 38.000 -0.066 0.000 1.385 1574 I HN 0.322 nan 8.210 nan 0.000 0.472 1575 V N 4.516 124.384 119.914 -0.078 0.000 2.815 1575 V HA 0.763 4.883 4.120 0.000 0.000 0.314 1575 V C -2.411 173.568 176.094 -0.193 0.000 1.064 1575 V CA -2.249 59.929 62.300 -0.203 0.000 0.952 1575 V CB 1.020 32.786 31.823 -0.095 0.000 1.020 1575 V HN 0.423 nan 8.190 nan 0.000 0.439 1576 P HA 0.354 nan 4.420 nan 0.000 0.269 1576 P C -0.256 177.078 177.300 0.055 0.000 1.215 1576 P CA 0.471 63.495 63.100 -0.127 0.000 0.780 1576 P CB 0.320 31.933 31.700 -0.146 0.000 0.898 1577 Q N 0.000 119.819 119.800 0.032 0.000 2.315 1577 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1577 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1577 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 1577 Q HN 0.000 nan 8.270 nan 0.000 0.481