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 1rsv_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDAAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.456 177.584 -0.213 0.000 1.274 1 A CA 0.000 51.965 52.037 -0.121 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 2 Y N 1.142 121.166 120.300 -0.460 0.000 2.334 2 Y HA 0.662 5.213 4.550 0.001 0.000 0.328 2 Y C 0.143 175.894 175.900 -0.248 0.000 1.130 2 Y CA 0.540 58.301 58.100 -0.566 0.000 1.163 2 Y CB 1.353 39.314 38.460 -0.833 0.000 1.207 2 Y HN 0.181 nan 8.280 nan 0.000 0.471 3 T N 3.052 116.913 114.554 -1.156 0.000 2.916 3 T HA 0.214 4.565 4.350 0.001 0.000 0.298 3 T C 0.613 174.869 174.700 -0.740 0.000 1.031 3 T CA -0.016 61.693 62.100 -0.653 0.000 0.993 3 T CB 0.979 69.650 68.868 -0.329 0.000 1.045 3 T HN 0.804 nan 8.240 nan 0.000 0.454 4 T N 1.545 115.951 114.554 -0.248 0.000 3.113 4 T HA 0.203 4.554 4.350 0.001 0.000 0.263 4 T C 0.191 174.927 174.700 0.059 0.000 1.143 4 T CA 0.333 62.415 62.100 -0.030 0.000 1.090 4 T CB -0.405 68.520 68.868 0.094 0.000 0.922 4 T HN 0.490 nan 8.240 nan 0.000 0.521 5 F N 2.509 122.363 119.950 -0.160 0.000 3.395 5 F HA 0.337 4.865 4.527 0.001 0.000 0.382 5 F C -0.495 175.232 175.800 -0.121 0.000 1.264 5 F CA -1.193 56.739 58.000 -0.113 0.000 1.277 5 F CB 1.021 39.977 39.000 -0.073 0.000 1.780 5 F HN 0.120 nan 8.300 nan 0.000 0.691 6 S N 4.083 119.530 115.700 -0.422 0.000 2.488 6 S HA 0.126 4.596 4.470 0.001 0.000 0.278 6 S C 0.640 175.044 174.600 -0.327 0.000 1.259 6 S CA -0.646 57.371 58.200 -0.305 0.000 1.061 6 S CB 1.383 64.412 63.200 -0.285 0.000 0.910 6 S HN 0.710 nan 8.310 nan 0.000 0.491 7 Q N 1.752 121.485 119.800 -0.112 0.000 2.444 7 Q HA 0.048 4.389 4.340 0.001 0.000 0.206 7 Q C 0.040 176.011 176.000 -0.047 0.000 0.948 7 Q CA 0.385 56.180 55.803 -0.012 0.000 0.946 7 Q CB -0.099 28.673 28.738 0.056 0.000 1.027 7 Q HN 0.696 nan 8.270 nan 0.000 0.513 8 T N 1.932 116.432 114.554 -0.091 0.000 2.869 8 T HA 0.162 4.513 4.350 0.001 0.000 0.295 8 T C 0.125 174.777 174.700 -0.081 0.000 0.987 8 T CA -0.322 61.738 62.100 -0.067 0.000 1.109 8 T CB 1.107 69.938 68.868 -0.061 0.000 0.932 8 T HN 0.061 nan 8.240 nan 0.000 0.518 9 K N 4.136 124.506 120.400 -0.049 0.000 2.379 9 K HA 0.197 4.518 4.320 0.001 0.000 0.284 9 K C 0.018 176.588 176.600 -0.049 0.000 1.044 9 K CA -0.420 55.838 56.287 -0.048 0.000 0.974 9 K CB 0.270 32.756 32.500 -0.024 0.000 0.962 9 K HN 0.746 nan 8.250 nan 0.000 0.474 10 N N 2.363 121.027 118.700 -0.061 0.000 2.396 10 N HA 0.077 4.818 4.740 0.001 0.000 0.275 10 N C -1.816 173.666 175.510 -0.048 0.000 1.218 10 N CA -0.856 52.164 53.050 -0.050 0.000 0.812 10 N CB 1.560 40.015 38.487 -0.054 0.000 1.592 10 N HN 0.530 nan 8.380 nan 0.000 0.480 11 D N 0.748 121.127 120.400 -0.035 0.000 2.336 11 D HA 0.098 4.739 4.640 0.001 0.000 0.249 11 D C 0.544 176.819 176.300 -0.041 0.000 1.213 11 D CA 0.167 54.146 54.000 -0.035 0.000 0.870 11 D CB 0.827 41.612 40.800 -0.026 0.000 1.076 11 D HN 0.458 nan 8.370 nan 0.000 0.483 12 Q N 2.748 122.517 119.800 -0.052 0.000 2.436 12 Q HA -0.019 4.321 4.340 0.001 0.000 0.209 12 Q C 1.703 177.670 176.000 -0.055 0.000 0.965 12 Q CA 0.597 56.366 55.803 -0.057 0.000 0.910 12 Q CB 0.417 29.112 28.738 -0.072 0.000 0.980 12 Q HN 0.622 nan 8.270 nan 0.000 0.491 13 L N -0.087 121.101 121.223 -0.057 0.000 2.313 13 L HA -0.097 4.244 4.340 0.001 0.000 0.214 13 L C 1.657 178.483 176.870 -0.073 0.000 1.119 13 L CA 0.982 55.776 54.840 -0.076 0.000 0.809 13 L CB -0.015 42.003 42.059 -0.069 0.000 0.933 13 L HN 0.052 nan 8.230 nan 0.000 0.449 14 K N -0.758 119.617 120.400 -0.042 0.000 2.374 14 K HA 0.088 4.408 4.320 0.001 0.000 0.196 14 K C 0.347 176.950 176.600 0.004 0.000 1.023 14 K CA -0.143 56.131 56.287 -0.021 0.000 1.103 14 K CB 0.449 32.944 32.500 -0.008 0.000 0.848 14 K HN 0.139 nan 8.250 nan 0.000 0.528 15 E N 1.786 121.987 120.200 0.002 0.000 2.392 15 E HA 0.108 4.459 4.350 0.001 0.000 0.256 15 E C -2.304 174.335 176.600 0.066 0.000 1.145 15 E CA -1.660 54.760 56.400 0.034 0.000 0.929 15 E CB 0.301 30.012 29.700 0.018 0.000 0.998 15 E HN 0.010 nan 8.360 nan 0.000 0.442 16 P HA 0.180 nan 4.420 nan 0.000 0.280 16 P C 0.664 178.035 177.300 0.120 0.000 1.272 16 P CA -0.324 62.875 63.100 0.165 0.000 0.819 16 P CB 0.887 32.715 31.700 0.212 0.000 1.122 17 M N -0.437 119.244 119.600 0.136 0.000 2.065 17 M HA -0.107 4.374 4.480 0.001 0.000 0.259 17 M C 0.358 176.371 176.300 -0.478 0.000 1.069 17 M CA 2.303 57.499 55.300 -0.173 0.000 1.110 17 M CB -0.340 32.152 32.600 -0.181 0.000 1.328 17 M HN 0.270 nan 8.290 nan 0.000 0.405 18 F N -2.564 117.439 119.950 0.087 0.000 2.594 18 F HA 0.345 4.872 4.527 0.001 0.000 0.335 18 F C 0.239 176.089 175.800 0.082 0.000 1.058 18 F CA -1.022 56.929 58.000 -0.082 0.000 0.981 18 F CB 0.666 39.465 39.000 -0.335 0.000 1.289 18 F HN 0.048 nan 8.300 nan 0.000 0.490 19 F N -1.061 119.087 119.950 0.330 0.000 2.987 19 F HA -0.226 4.302 4.527 0.001 0.000 0.309 19 F C 1.133 177.117 175.800 0.306 0.000 0.724 19 F CA 0.475 58.644 58.000 0.281 0.000 1.079 19 F CB -1.974 37.072 39.000 0.077 0.000 1.432 19 F HN 0.569 nan 8.300 nan 0.000 0.351 20 G N -0.624 108.375 108.800 0.331 0.000 2.582 20 G HA2 0.364 4.324 3.960 0.001 0.000 0.232 20 G HA3 0.364 4.324 3.960 0.001 0.000 0.232 20 G C -0.272 174.748 174.900 0.200 0.000 1.458 20 G CA -0.092 45.151 45.100 0.238 0.000 1.062 20 G HN 0.330 nan 8.290 nan 0.000 0.566 21 Q N 0.437 120.299 119.800 0.105 0.000 2.332 21 Q HA 0.260 4.600 4.340 0.001 0.000 0.263 21 Q C -2.271 173.737 176.000 0.013 0.000 0.979 21 Q CA -1.298 54.531 55.803 0.043 0.000 0.885 21 Q CB 0.898 29.628 28.738 -0.013 0.000 1.218 21 Q HN 0.071 nan 8.270 nan 0.000 0.405 22 P HA -0.063 nan 4.420 nan 0.000 0.267 22 P C -1.047 176.185 177.300 -0.114 0.000 1.200 22 P CA -0.141 62.928 63.100 -0.051 0.000 0.772 22 P CB 0.542 32.116 31.700 -0.210 0.000 0.855 23 V N 3.247 123.109 119.914 -0.086 0.000 2.572 23 V HA -0.010 4.111 4.120 0.001 0.000 0.291 23 V C 1.383 177.350 176.094 -0.213 0.000 1.039 23 V CA 0.437 62.664 62.300 -0.123 0.000 1.055 23 V CB 0.279 32.060 31.823 -0.069 0.000 0.969 23 V HN 0.702 nan 8.190 nan 0.000 0.482 24 N N 4.432 122.934 118.700 -0.330 0.000 2.476 24 N HA 0.050 4.791 4.740 0.001 0.000 0.234 24 N C 0.244 175.603 175.510 -0.252 0.000 1.035 24 N CA 0.043 52.703 53.050 -0.649 0.000 1.194 24 N CB -0.393 37.369 38.487 -1.208 0.000 1.542 24 N HN 0.341 nan 8.380 nan 0.000 0.628 25 V N 0.954 120.773 119.914 -0.159 0.000 2.637 25 V HA 0.475 4.596 4.120 0.001 0.000 0.296 25 V C 0.220 176.276 176.094 -0.064 0.000 1.046 25 V CA -0.565 61.750 62.300 0.025 0.000 1.066 25 V CB 0.516 32.355 31.823 0.026 0.000 0.968 25 V HN 0.627 nan 8.190 nan 0.000 0.483 26 A N 7.280 130.069 122.820 -0.051 0.000 2.621 26 A HA 0.575 4.896 4.320 0.001 0.000 0.329 26 A C 0.394 177.742 177.584 -0.393 0.000 1.458 26 A CA -0.624 51.293 52.037 -0.200 0.000 1.052 26 A CB -0.163 18.815 19.000 -0.038 0.000 1.142 26 A HN 0.889 nan 8.150 nan 0.000 0.523 27 R N 0.895 121.065 120.500 -0.551 0.000 2.778 27 R HA 0.680 5.021 4.340 0.001 0.000 0.277 27 R C -1.401 174.441 176.300 -0.762 0.000 0.977 27 R CA -0.685 55.131 56.100 -0.474 0.000 0.950 27 R CB 0.850 31.032 30.300 -0.196 0.000 1.165 27 R HN 0.414 nan 8.270 nan 0.000 0.474 28 Y N 0.078 120.393 120.300 0.026 0.000 2.738 28 Y HA 0.114 4.664 4.550 0.001 0.000 0.249 28 Y C 0.378 176.291 175.900 0.022 0.000 1.153 28 Y CA -0.636 57.482 58.100 0.031 0.000 1.165 28 Y CB 0.660 39.141 38.460 0.035 0.000 1.235 28 Y HN 0.752 nan 8.280 nan 0.000 0.559 29 D N 0.023 120.472 120.400 0.081 0.000 2.350 29 D HA -0.006 4.635 4.640 0.001 0.000 0.213 29 D C 0.276 176.598 176.300 0.035 0.000 1.031 29 D CA 0.359 54.395 54.000 0.060 0.000 0.861 29 D CB 0.384 41.204 40.800 0.033 0.000 0.926 29 D HN 0.565 nan 8.370 nan 0.000 0.520 30 Q N -0.258 119.557 119.800 0.025 0.000 2.522 30 Q HA 0.383 4.724 4.340 0.001 0.000 0.285 30 Q C -1.679 174.328 176.000 0.011 0.000 0.982 30 Q CA -1.053 54.755 55.803 0.009 0.000 0.805 30 Q CB 1.627 30.358 28.738 -0.012 0.000 1.457 30 Q HN -0.014 nan 8.270 nan 0.000 0.394 31 Q N 0.677 120.480 119.800 0.004 0.000 2.391 31 Q HA 0.314 4.655 4.340 0.001 0.000 0.279 31 Q C -0.807 175.161 176.000 -0.054 0.000 1.028 31 Q CA -0.882 54.927 55.803 0.011 0.000 0.836 31 Q CB 1.980 30.766 28.738 0.080 0.000 1.414 31 Q HN 0.867 nan 8.270 nan 0.000 0.397 32 K N 0.884 121.217 120.400 -0.111 0.000 2.062 32 K HA -0.009 4.312 4.320 0.001 0.000 0.205 32 K C -0.468 175.844 176.600 -0.480 0.000 1.051 32 K CA 1.304 57.381 56.287 -0.349 0.000 0.941 32 K CB 0.297 32.503 32.500 -0.491 0.000 0.719 32 K HN 0.532 nan 8.250 nan 0.000 0.440 33 Y N 1.280 121.647 120.300 0.112 0.000 2.426 33 Y HA 0.134 4.684 4.550 0.001 0.000 0.325 33 Y C -0.194 175.697 175.900 -0.015 0.000 0.989 33 Y CA -1.524 56.602 58.100 0.044 0.000 1.284 33 Y CB 1.306 39.810 38.460 0.074 0.000 1.104 33 Y HN 0.212 nan 8.280 nan 0.000 0.481 34 D N 0.367 120.806 120.400 0.065 0.000 2.309 34 D HA -0.220 4.420 4.640 0.001 0.000 0.212 34 D C 1.871 178.104 176.300 -0.111 0.000 0.968 34 D CA 0.920 54.922 54.000 0.004 0.000 0.882 34 D CB 0.168 40.965 40.800 -0.005 0.000 0.918 34 D HN 0.486 nan 8.370 nan 0.000 0.503 35 I N 0.125 120.524 120.570 -0.284 0.000 2.194 35 I HA -0.259 3.912 4.170 0.001 0.000 0.246 35 I C 1.391 177.179 176.117 -0.548 0.000 1.093 35 I CA 1.250 62.221 61.300 -0.549 0.000 1.355 35 I CB -0.390 37.036 38.000 -0.956 0.000 1.046 35 I HN -0.054 nan 8.210 nan 0.000 0.413 36 F N 0.793 120.645 119.950 -0.164 0.000 2.171 36 F HA -0.139 4.388 4.527 0.001 0.000 0.300 36 F C 2.520 178.264 175.800 -0.092 0.000 1.090 36 F CA 1.501 59.397 58.000 -0.173 0.000 1.293 36 F CB -1.169 37.847 39.000 0.026 0.000 1.013 36 F HN 0.193 nan 8.300 nan 0.000 0.486 37 E N 0.953 121.233 120.200 0.133 0.000 2.072 37 E HA -0.175 4.176 4.350 0.001 0.000 0.191 37 E C 1.948 178.544 176.600 -0.007 0.000 0.985 37 E CA 1.339 57.806 56.400 0.111 0.000 0.801 37 E CB -0.097 29.675 29.700 0.120 0.000 0.750 37 E HN 0.023 nan 8.360 nan 0.000 0.452 38 K N 0.163 120.504 120.400 -0.098 0.000 2.103 38 K HA -0.029 4.292 4.320 0.001 0.000 0.207 38 K C 2.048 178.525 176.600 -0.205 0.000 1.048 38 K CA 1.175 57.373 56.287 -0.148 0.000 0.930 38 K CB -0.373 32.015 32.500 -0.187 0.000 0.716 38 K HN 0.193 nan 8.250 nan 0.000 0.444 39 L N -0.070 120.949 121.223 -0.339 0.000 2.017 39 L HA -0.176 4.165 4.340 0.001 0.000 0.208 39 L C 2.142 178.899 176.870 -0.187 0.000 1.073 39 L CA 1.194 55.701 54.840 -0.555 0.000 0.745 39 L CB -0.394 40.857 42.059 -1.346 0.000 0.894 39 L HN 0.145 nan 8.230 nan 0.000 0.432 40 I N -0.163 120.449 120.570 0.069 0.000 2.226 40 I HA -0.296 3.875 4.170 0.001 0.000 0.245 40 I C 2.440 178.632 176.117 0.125 0.000 1.100 40 I CA 1.418 62.898 61.300 0.300 0.000 1.374 40 I CB -0.270 37.871 38.000 0.235 0.000 1.057 40 I HN 0.255 nan 8.210 nan 0.000 0.413 41 E N 0.395 120.604 120.200 0.014 0.000 2.051 41 E HA -0.254 4.096 4.350 0.001 0.000 0.192 41 E C 2.088 178.641 176.600 -0.078 0.000 0.991 41 E CA 1.007 57.388 56.400 -0.032 0.000 0.799 41 E CB -0.067 29.602 29.700 -0.051 0.000 0.748 41 E HN 0.150 nan 8.360 nan 0.000 0.449 42 K N 0.832 121.143 120.400 -0.149 0.000 2.097 42 K HA -0.148 4.172 4.320 0.001 0.000 0.205 42 K C 2.073 178.459 176.600 -0.358 0.000 1.050 42 K CA 1.211 57.281 56.287 -0.362 0.000 0.938 42 K CB -0.245 32.029 32.500 -0.376 0.000 0.718 42 K HN -0.018 nan 8.250 nan 0.000 0.442 43 Q N 0.406 120.224 119.800 0.030 0.000 2.119 43 Q HA 0.006 4.347 4.340 0.001 0.000 0.201 43 Q C 1.853 178.033 176.000 0.300 0.000 0.972 43 Q CA 1.364 57.344 55.803 0.295 0.000 0.847 43 Q CB -0.129 28.954 28.738 0.575 0.000 0.903 43 Q HN 0.310 nan 8.270 nan 0.000 0.433 44 L N 0.073 121.415 121.223 0.199 0.000 2.093 44 L HA -0.114 4.227 4.340 0.001 0.000 0.208 44 L C 2.448 179.437 176.870 0.198 0.000 1.085 44 L CA 1.349 56.301 54.840 0.187 0.000 0.755 44 L CB -0.759 41.343 42.059 0.072 0.000 0.904 44 L HN 0.340 nan 8.230 nan 0.000 0.435 45 S N -0.540 115.211 115.700 0.085 0.000 2.474 45 S HA -0.093 4.378 4.470 0.001 0.000 0.235 45 S C 1.584 176.385 174.600 0.335 0.000 0.997 45 S CA 0.643 58.905 58.200 0.104 0.000 0.949 45 S CB -0.351 62.818 63.200 -0.052 0.000 0.766 45 S HN 0.273 nan 8.310 nan 0.000 0.517 46 F N 1.295 121.398 119.950 0.255 0.000 2.765 46 F HA 0.435 4.963 4.527 0.001 0.000 0.302 46 F C 0.587 176.645 175.800 0.431 0.000 1.111 46 F CA -2.505 55.673 58.000 0.296 0.000 1.359 46 F CB -1.235 37.934 39.000 0.283 0.000 1.097 46 F HN 0.223 nan 8.300 nan 0.000 0.577 47 F N 3.580 123.783 119.950 0.422 0.000 2.623 47 F HA 0.065 4.593 4.527 0.001 0.000 0.386 47 F C 0.131 176.131 175.800 0.335 0.000 1.068 47 F CA -0.338 57.833 58.000 0.285 0.000 1.265 47 F CB 0.228 39.344 39.000 0.193 0.000 1.026 47 F HN 0.107 nan 8.300 nan 0.000 0.568 48 W N 5.641 126.514 121.300 -0.712 0.000 3.075 48 W HA 0.600 5.261 4.660 0.001 0.000 0.334 48 W C -1.757 174.312 176.519 -0.750 0.000 1.243 48 W CA -1.350 55.645 57.345 -0.583 0.000 1.170 48 W CB 0.992 30.309 29.460 -0.238 0.000 1.452 48 W HN 0.419 nan 8.180 nan 0.000 0.572 49 R N 1.838 122.209 120.500 -0.215 0.000 2.337 49 R HA 0.273 4.614 4.340 0.001 0.000 0.319 49 R C -1.792 174.528 176.300 0.034 0.000 0.954 49 R CA -1.644 54.323 56.100 -0.222 0.000 0.840 49 R CB 2.314 32.529 30.300 -0.143 0.000 1.164 49 R HN 0.013 nan 8.270 nan 0.000 0.472 50 P HA -0.250 nan 4.420 nan 0.000 0.217 50 P C 0.329 177.551 177.300 -0.131 0.000 1.158 50 P CA 1.463 64.637 63.100 0.123 0.000 0.887 50 P CB 0.383 32.083 31.700 0.000 0.000 0.792 51 E N -0.031 119.968 120.200 -0.335 0.000 2.209 51 E HA -0.214 4.137 4.350 0.001 0.000 0.196 51 E C 1.812 178.330 176.600 -0.136 0.000 0.993 51 E CA 1.041 57.180 56.400 -0.435 0.000 0.819 51 E CB -1.194 28.345 29.700 -0.268 0.000 0.745 51 E HN 0.496 nan 8.360 nan 0.000 0.477 52 E N 1.540 121.717 120.200 -0.039 0.000 2.516 52 E HA -0.076 4.274 4.350 0.001 0.000 0.199 52 E C -0.334 176.300 176.600 0.057 0.000 1.069 52 E CA 0.305 56.719 56.400 0.024 0.000 0.876 52 E CB 0.237 29.963 29.700 0.043 0.000 0.843 52 E HN 0.072 nan 8.360 nan 0.000 0.530 53 V N 2.554 122.523 119.914 0.092 0.000 2.398 53 V HA 0.099 4.220 4.120 0.001 0.000 0.286 53 V C -0.216 175.993 176.094 0.192 0.000 1.026 53 V CA -0.957 61.416 62.300 0.122 0.000 0.868 53 V CB 1.384 33.278 31.823 0.117 0.000 0.982 53 V HN 0.064 nan 8.190 nan 0.000 0.443 54 D N 4.070 124.541 120.400 0.117 0.000 2.371 54 D HA 0.202 4.843 4.640 0.001 0.000 0.256 54 D C 0.570 176.908 176.300 0.062 0.000 1.193 54 D CA -0.006 54.054 54.000 0.100 0.000 0.881 54 D CB 1.668 42.504 40.800 0.060 0.000 1.143 54 D HN 0.433 nan 8.370 nan 0.000 0.473 55 V N 1.376 121.304 119.914 0.024 0.000 3.159 55 V HA 0.128 4.249 4.120 0.001 0.000 0.333 55 V C 1.663 177.726 176.094 -0.052 0.000 1.424 55 V CA 0.475 62.743 62.300 -0.052 0.000 1.125 55 V CB -0.537 31.173 31.823 -0.188 0.000 1.075 55 V HN 0.513 nan 8.190 nan 0.000 0.482 56 S N 2.170 117.862 115.700 -0.014 0.000 2.381 56 S HA -0.284 4.187 4.470 0.001 0.000 0.230 56 S C 1.881 176.468 174.600 -0.022 0.000 1.052 56 S CA 1.963 60.157 58.200 -0.010 0.000 1.068 56 S CB -0.710 62.495 63.200 0.008 0.000 0.918 56 S HN 0.700 nan 8.310 nan 0.000 0.448 57 R N 1.090 121.578 120.500 -0.020 0.000 2.310 57 R HA 0.152 4.492 4.340 0.001 0.000 0.202 57 R C 0.868 177.141 176.300 -0.046 0.000 0.933 57 R CA 0.798 56.882 56.100 -0.026 0.000 1.054 57 R CB -0.352 29.939 30.300 -0.014 0.000 0.985 57 R HN 0.478 nan 8.270 nan 0.000 0.489 58 D N 1.009 121.369 120.400 -0.067 0.000 2.178 58 D HA -0.109 4.532 4.640 0.001 0.000 0.202 58 D C 1.814 178.051 176.300 -0.105 0.000 0.974 58 D CA 0.764 54.698 54.000 -0.109 0.000 0.841 58 D CB -0.060 40.657 40.800 -0.138 0.000 0.953 58 D HN 0.113 nan 8.370 nan 0.000 0.478 59 R N 1.003 121.458 120.500 -0.076 0.000 2.097 59 R HA -0.146 4.194 4.340 0.001 0.000 0.236 59 R C 2.315 178.611 176.300 -0.007 0.000 1.135 59 R CA 1.651 57.728 56.100 -0.040 0.000 0.934 59 R CB -0.351 29.928 30.300 -0.035 0.000 0.846 59 R HN 0.280 nan 8.270 nan 0.000 0.431 60 I N -1.002 119.553 120.570 -0.026 0.000 2.315 60 I HA -0.181 3.990 4.170 0.001 0.000 0.248 60 I C 0.848 176.934 176.117 -0.051 0.000 1.117 60 I CA 1.786 63.068 61.300 -0.030 0.000 1.404 60 I CB -0.987 36.997 38.000 -0.027 0.000 1.071 60 I HN 0.063 nan 8.210 nan 0.000 0.419 61 D N 0.863 121.224 120.400 -0.065 0.000 2.097 61 D HA -0.213 4.427 4.640 0.001 0.000 0.195 61 D C 2.068 178.280 176.300 -0.147 0.000 0.989 61 D CA 1.547 55.489 54.000 -0.098 0.000 0.827 61 D CB -0.591 40.142 40.800 -0.112 0.000 0.966 61 D HN 0.519 nan 8.370 nan 0.000 0.456 62 Y N 1.272 121.394 120.300 -0.297 0.000 2.128 62 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 62 Y C 2.397 178.161 175.900 -0.227 0.000 1.154 62 Y CA 1.851 59.727 58.100 -0.373 0.000 1.149 62 Y CB -0.396 37.831 38.460 -0.389 0.000 0.976 62 Y HN -0.088 nan 8.280 nan 0.000 0.505 63 Q N -0.071 119.638 119.800 -0.151 0.000 2.170 63 Q HA -0.095 4.245 4.340 0.001 0.000 0.203 63 Q C 2.170 178.060 176.000 -0.182 0.000 0.976 63 Q CA 1.651 57.350 55.803 -0.174 0.000 0.858 63 Q CB -0.408 28.305 28.738 -0.042 0.000 0.907 63 Q HN 0.552 nan 8.270 nan 0.000 0.433 64 A N -0.392 122.340 122.820 -0.147 0.000 2.119 64 A HA 0.101 4.422 4.320 0.001 0.000 0.216 64 A C 0.596 178.103 177.584 -0.129 0.000 1.152 64 A CA -0.048 51.922 52.037 -0.111 0.000 0.708 64 A CB -0.349 18.607 19.000 -0.074 0.000 0.805 64 A HN 0.342 nan 8.150 nan 0.000 0.460 65 L N 0.441 121.543 121.223 -0.201 0.000 2.516 65 L HA 0.073 4.414 4.340 0.001 0.000 0.288 65 L C -2.154 174.620 176.870 -0.159 0.000 1.246 65 L CA -1.301 53.427 54.840 -0.187 0.000 0.844 65 L CB -0.043 41.831 42.059 -0.308 0.000 1.106 65 L HN 0.084 nan 8.230 nan 0.000 0.509 66 P HA 0.065 nan 4.420 nan 0.000 0.274 66 P C 0.187 177.436 177.300 -0.086 0.000 1.231 66 P CA -0.259 62.816 63.100 -0.042 0.000 0.790 66 P CB 0.853 32.587 31.700 0.055 0.000 0.951 67 E N 1.715 121.904 120.200 -0.019 0.000 2.065 67 E HA -0.278 4.073 4.350 0.001 0.000 0.201 67 E C 1.705 178.304 176.600 -0.001 0.000 1.016 67 E CA 2.146 58.528 56.400 -0.031 0.000 0.818 67 E CB -0.828 28.866 29.700 -0.011 0.000 0.749 67 E HN 0.674 nan 8.360 nan 0.000 0.453 68 H N -1.047 118.001 119.070 -0.038 0.000 2.422 68 H HA 0.026 4.582 4.556 0.001 0.000 0.298 68 H C 1.818 177.177 175.328 0.051 0.000 1.098 68 H CA 1.504 57.538 56.048 -0.023 0.000 1.315 68 H CB -0.194 29.539 29.762 -0.048 0.000 1.382 68 H HN 0.237 nan 8.280 nan 0.000 0.523 69 E N 0.835 120.686 120.200 -0.583 0.000 2.152 69 E HA -0.091 4.259 4.350 0.001 0.000 0.192 69 E C 2.035 178.647 176.600 0.020 0.000 0.983 69 E CA 0.567 56.811 56.400 -0.260 0.000 0.818 69 E CB 0.063 29.642 29.700 -0.202 0.000 0.758 69 E HN 0.521 nan 8.360 nan 0.000 0.467 70 K N 0.018 120.355 120.400 -0.105 0.000 2.057 70 K HA -0.210 4.110 4.320 0.001 0.000 0.207 70 K C 2.168 178.873 176.600 0.175 0.000 1.049 70 K CA 1.389 57.593 56.287 -0.139 0.000 0.931 70 K CB -0.200 32.084 32.500 -0.360 0.000 0.714 70 K HN 0.139 nan 8.250 nan 0.000 0.440 71 H N 0.898 119.984 119.070 0.026 0.000 2.321 71 H HA -0.064 4.492 4.556 0.001 0.000 0.300 71 H C 1.846 177.213 175.328 0.065 0.000 1.087 71 H CA 1.801 57.875 56.048 0.044 0.000 1.319 71 H CB -0.158 29.583 29.762 -0.036 0.000 1.379 71 H HN 0.079 nan 8.280 nan 0.000 0.501 72 I N -0.604 119.987 120.570 0.034 0.000 2.163 72 I HA -0.276 3.894 4.170 0.001 0.000 0.243 72 I C 2.126 178.347 176.117 0.173 0.000 1.085 72 I CA 1.505 62.780 61.300 -0.041 0.000 1.347 72 I CB -0.332 37.613 38.000 -0.091 0.000 1.044 72 I HN 0.274 nan 8.210 nan 0.000 0.408 73 F N 0.798 120.831 119.950 0.139 0.000 2.113 73 F HA -0.225 4.302 4.527 0.001 0.000 0.297 73 F C 2.193 177.995 175.800 0.003 0.000 1.103 73 F CA 1.606 59.641 58.000 0.059 0.000 1.248 73 F CB -0.117 38.715 39.000 -0.280 0.000 0.999 73 F HN -0.084 nan 8.300 nan 0.000 0.475 74 I N -0.258 120.439 120.570 0.212 0.000 2.439 74 I HA -0.207 3.963 4.170 0.001 0.000 0.251 74 I C 2.288 178.352 176.117 -0.088 0.000 1.139 74 I CA 1.231 62.553 61.300 0.038 0.000 1.438 74 I CB -0.377 37.732 38.000 0.181 0.000 1.085 74 I HN 0.094 nan 8.210 nan 0.000 0.427 75 S N 0.145 115.804 115.700 -0.068 0.000 2.368 75 S HA -0.183 4.288 4.470 0.001 0.000 0.224 75 S C 1.937 176.584 174.600 0.078 0.000 1.029 75 S CA 1.438 59.647 58.200 0.015 0.000 0.988 75 S CB -0.668 62.540 63.200 0.013 0.000 0.838 75 S HN 0.557 nan 8.310 nan 0.000 0.462 76 N N 1.094 119.834 118.700 0.066 0.000 2.084 76 N HA -0.129 4.611 4.740 0.001 0.000 0.190 76 N C 1.901 177.240 175.510 -0.286 0.000 1.030 76 N CA 1.200 54.174 53.050 -0.127 0.000 0.849 76 N CB -0.201 38.250 38.487 -0.061 0.000 1.012 76 N HN 0.227 nan 8.380 nan 0.000 0.423 77 L N 2.065 123.029 121.223 -0.431 0.000 2.046 77 L HA -0.120 4.221 4.340 0.001 0.000 0.208 77 L C 2.124 178.727 176.870 -0.445 0.000 1.077 77 L CA 1.715 56.232 54.840 -0.539 0.000 0.747 77 L CB -0.527 41.157 42.059 -0.625 0.000 0.896 77 L HN 0.041 nan 8.230 nan 0.000 0.432 78 K N -1.838 118.398 120.400 -0.272 0.000 2.103 78 K HA -0.251 4.070 4.320 0.001 0.000 0.207 78 K C 2.128 178.638 176.600 -0.150 0.000 1.048 78 K CA 1.846 58.026 56.287 -0.178 0.000 0.930 78 K CB -0.472 31.983 32.500 -0.075 0.000 0.716 78 K HN 0.338 nan 8.250 nan 0.000 0.444 79 Y N 2.265 122.375 120.300 -0.316 0.000 2.163 79 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 79 Y C 2.131 177.795 175.900 -0.394 0.000 1.136 79 Y CA 1.473 59.352 58.100 -0.369 0.000 1.147 79 Y CB -0.299 37.831 38.460 -0.550 0.000 0.987 79 Y HN 0.084 nan 8.280 nan 0.000 0.509 80 Q N -0.785 118.696 119.800 -0.532 0.000 2.045 80 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 80 Q C 2.117 177.848 176.000 -0.448 0.000 0.991 80 Q CA 2.695 58.194 55.803 -0.507 0.000 0.851 80 Q CB -0.505 27.902 28.738 -0.551 0.000 0.911 80 Q HN 0.434 nan 8.270 nan 0.000 0.418 81 T N 1.705 115.878 114.554 -0.635 0.000 2.635 81 T HA -0.205 4.146 4.350 0.001 0.000 0.267 81 T C 1.794 176.452 174.700 -0.068 0.000 1.040 81 T CA 1.476 63.407 62.100 -0.282 0.000 1.156 81 T CB -0.440 68.315 68.868 -0.187 0.000 0.863 81 T HN 0.187 nan 8.240 nan 0.000 0.430 82 L N 0.898 122.039 121.223 -0.137 0.000 1.989 82 L HA -0.047 4.294 4.340 0.001 0.000 0.211 82 L C 2.297 179.101 176.870 -0.110 0.000 1.071 82 L CA 1.651 56.436 54.840 -0.093 0.000 0.749 82 L CB -0.707 41.286 42.059 -0.111 0.000 0.890 82 L HN 0.250 nan 8.230 nan 0.000 0.431 83 L N -0.578 120.482 121.223 -0.272 0.000 2.043 83 L HA -0.262 4.079 4.340 0.001 0.000 0.212 83 L C 2.220 179.152 176.870 0.104 0.000 1.075 83 L CA 1.737 56.441 54.840 -0.227 0.000 0.752 83 L CB -0.916 40.720 42.059 -0.706 0.000 0.891 83 L HN 0.388 nan 8.230 nan 0.000 0.432 84 D N -0.830 119.720 120.400 0.249 0.000 2.269 84 D HA -0.091 4.550 4.640 0.001 0.000 0.208 84 D C 2.352 178.741 176.300 0.149 0.000 0.963 84 D CA 0.767 54.963 54.000 0.326 0.000 0.864 84 D CB 0.236 41.346 40.800 0.517 0.000 0.936 84 D HN 0.146 nan 8.370 nan 0.000 0.505 85 S N 0.215 115.972 115.700 0.096 0.000 2.368 85 S HA -0.041 4.429 4.470 0.001 0.000 0.224 85 S C 2.129 176.720 174.600 -0.014 0.000 1.029 85 S CA 0.478 58.696 58.200 0.030 0.000 0.988 85 S CB 0.086 63.300 63.200 0.022 0.000 0.838 85 S HN 0.291 nan 8.310 nan 0.000 0.462 86 I N 1.215 121.785 120.570 0.000 0.000 2.286 86 I HA -0.115 4.056 4.170 0.001 0.000 0.245 86 I C 2.409 178.479 176.117 -0.078 0.000 1.104 86 I CA 0.864 62.146 61.300 -0.029 0.000 1.397 86 I CB -0.306 37.719 38.000 0.042 0.000 1.072 86 I HN 0.219 nan 8.210 nan 0.000 0.417 87 Q N 0.717 120.520 119.800 0.006 0.000 2.297 87 Q HA -0.048 4.292 4.340 0.001 0.000 0.204 87 Q C 2.250 178.127 176.000 -0.206 0.000 0.962 87 Q CA 1.319 57.093 55.803 -0.048 0.000 0.879 87 Q CB -0.389 28.449 28.738 0.165 0.000 0.947 87 Q HN 0.585 nan 8.270 nan 0.000 0.462 88 G N 1.727 110.441 108.800 -0.144 0.000 2.408 88 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 88 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 88 G C 1.586 176.346 174.900 -0.233 0.000 1.150 88 G CA 0.848 45.836 45.100 -0.187 0.000 0.776 88 G HN 0.405 nan 8.290 nan 0.000 0.542 89 R N -0.164 120.198 120.500 -0.231 0.000 2.123 89 R HA 0.166 4.506 4.340 0.001 0.000 0.209 89 R C 2.428 178.516 176.300 -0.352 0.000 1.078 89 R CA 1.263 57.213 56.100 -0.251 0.000 1.028 89 R CB -0.640 29.544 30.300 -0.193 0.000 0.939 89 R HN 0.180 nan 8.270 nan 0.000 0.463 90 S N 2.257 117.668 115.700 -0.482 0.000 2.370 90 S HA -0.040 4.431 4.470 0.001 0.000 0.226 90 S C -1.030 173.146 174.600 -0.708 0.000 1.033 90 S CA 1.221 58.947 58.200 -0.790 0.000 1.011 90 S CB -1.056 61.260 63.200 -1.472 0.000 0.852 90 S HN 0.301 nan 8.310 nan 0.000 0.457 91 P HA 0.002 nan 4.420 nan 0.000 0.218 91 P C 1.094 178.176 177.300 -0.363 0.000 1.149 91 P CA 0.937 63.721 63.100 -0.527 0.000 0.817 91 P CB -0.114 30.969 31.700 -1.028 0.000 0.785 92 N N -0.905 117.578 118.700 -0.362 0.000 2.135 92 N HA -0.074 4.667 4.740 0.001 0.000 0.186 92 N C 1.698 177.092 175.510 -0.194 0.000 1.027 92 N CA 0.984 53.889 53.050 -0.241 0.000 0.849 92 N CB -0.969 37.389 38.487 -0.214 0.000 1.002 92 N HN -0.046 nan 8.380 nan 0.000 0.425 93 V N 1.041 120.821 119.914 -0.223 0.000 2.591 93 V HA -0.032 4.089 4.120 0.001 0.000 0.249 93 V C 2.172 178.183 176.094 -0.138 0.000 1.053 93 V CA 1.561 63.755 62.300 -0.175 0.000 1.068 93 V CB -0.581 31.134 31.823 -0.180 0.000 0.689 93 V HN 0.270 nan 8.190 nan 0.000 0.462 94 A N -0.451 122.273 122.820 -0.159 0.000 1.903 94 A HA 0.080 4.401 4.320 0.001 0.000 0.213 94 A C 2.103 179.693 177.584 0.009 0.000 1.185 94 A CA 1.089 53.101 52.037 -0.041 0.000 0.628 94 A CB -0.202 18.832 19.000 0.056 0.000 0.830 94 A HN 0.459 nan 8.150 nan 0.000 0.446 95 L N -0.871 120.354 121.223 0.003 0.000 2.221 95 L HA 0.079 4.419 4.340 0.001 0.000 0.202 95 L C 2.377 179.293 176.870 0.076 0.000 1.074 95 L CA 0.295 55.184 54.840 0.082 0.000 0.795 95 L CB -0.616 41.529 42.059 0.144 0.000 0.960 95 L HN 0.273 nan 8.230 nan 0.000 0.458 96 L N 0.589 121.815 121.223 0.006 0.000 2.064 96 L HA -0.217 4.124 4.340 0.001 0.000 0.216 96 L C -0.368 176.532 176.870 0.051 0.000 1.077 96 L CA 1.732 56.579 54.840 0.012 0.000 0.766 96 L CB -1.533 40.502 42.059 -0.040 0.000 0.890 96 L HN 0.269 nan 8.230 nan 0.000 0.435 97 P HA -0.050 nan 4.420 nan 0.000 0.242 97 P C 0.972 178.462 177.300 0.317 0.000 1.197 97 P CA 1.059 64.165 63.100 0.009 0.000 0.765 97 P CB 0.175 31.834 31.700 -0.068 0.000 0.936 98 L N -2.729 118.609 121.223 0.192 0.000 2.966 98 L HA 0.273 4.613 4.340 0.001 0.000 0.262 98 L C 0.699 177.632 176.870 0.105 0.000 1.165 98 L CA -0.229 54.676 54.840 0.110 0.000 0.978 98 L CB 0.230 42.149 42.059 -0.234 0.000 1.337 98 L HN -0.170 nan 8.230 nan 0.000 0.563 99 I N 0.594 121.222 120.570 0.097 0.000 2.529 99 I HA -0.000 4.170 4.170 0.001 0.000 0.284 99 I C 0.969 177.064 176.117 -0.038 0.000 1.082 99 I CA 0.401 61.648 61.300 -0.089 0.000 1.406 99 I CB 1.377 39.312 38.000 -0.108 0.000 1.405 99 I HN 0.164 nan 8.210 nan 0.000 0.548 100 S N 5.821 121.460 115.700 -0.103 0.000 2.603 100 S HA 0.339 4.810 4.470 0.001 0.000 0.232 100 S C 0.123 174.692 174.600 -0.052 0.000 1.016 100 S CA -0.485 57.697 58.200 -0.031 0.000 0.976 100 S CB -0.182 63.040 63.200 0.036 0.000 0.921 100 S HN 0.579 nan 8.310 nan 0.000 0.516 101 I N -1.827 118.690 120.570 -0.088 0.000 2.545 101 I HA 0.542 4.713 4.170 0.001 0.000 0.292 101 I C -2.481 173.603 176.117 -0.056 0.000 1.040 101 I CA -2.890 58.375 61.300 -0.058 0.000 1.068 101 I CB 2.406 40.393 38.000 -0.021 0.000 1.251 101 I HN -0.287 nan 8.210 nan 0.000 0.424 102 P HA -0.204 nan 4.420 nan 0.000 0.217 102 P C 1.159 178.488 177.300 0.050 0.000 1.150 102 P CA 1.531 64.605 63.100 -0.045 0.000 0.832 102 P CB 0.011 31.619 31.700 -0.152 0.000 0.787 103 E N 0.301 120.557 120.200 0.093 0.000 2.110 103 E HA -0.171 4.180 4.350 0.001 0.000 0.193 103 E C 2.028 178.756 176.600 0.214 0.000 0.988 103 E CA 0.977 57.523 56.400 0.242 0.000 0.804 103 E CB -1.289 28.585 29.700 0.290 0.000 0.745 103 E HN 0.183 nan 8.360 nan 0.000 0.458 104 L N 1.626 122.848 121.223 -0.002 0.000 2.131 104 L HA -0.016 4.325 4.340 0.001 0.000 0.206 104 L C 2.465 179.316 176.870 -0.032 0.000 1.087 104 L CA 1.938 56.635 54.840 -0.237 0.000 0.767 104 L CB -0.576 41.157 42.059 -0.543 0.000 0.917 104 L HN 0.165 nan 8.230 nan 0.000 0.441 105 E N -1.076 119.119 120.200 -0.008 0.000 2.038 105 E HA -0.232 4.118 4.350 0.001 0.000 0.195 105 E C 1.773 178.424 176.600 0.085 0.000 1.000 105 E CA 2.043 58.458 56.400 0.026 0.000 0.803 105 E CB -0.073 29.646 29.700 0.032 0.000 0.750 105 E HN 0.530 nan 8.360 nan 0.000 0.448 106 T N 0.848 115.506 114.554 0.173 0.000 2.867 106 T HA -0.162 4.189 4.350 0.001 0.000 0.268 106 T C 1.214 176.049 174.700 0.226 0.000 1.057 106 T CA 1.019 63.248 62.100 0.215 0.000 1.136 106 T CB -0.452 68.637 68.868 0.369 0.000 0.874 106 T HN 0.456 nan 8.240 nan 0.000 0.466 107 W N 1.928 123.309 121.300 0.136 0.000 2.335 107 W HA -0.200 4.461 4.660 0.002 0.000 0.311 107 W C 1.687 178.357 176.519 0.252 0.000 1.213 107 W CA 0.660 58.119 57.345 0.189 0.000 1.274 107 W CB -0.474 29.109 29.460 0.206 0.000 1.148 107 W HN 0.040 nan 8.180 nan 0.000 0.498 108 V N 1.914 121.747 119.914 -0.135 0.000 2.287 108 V HA -0.327 3.793 4.120 0.001 0.000 0.248 108 V C 2.291 178.225 176.094 -0.267 0.000 1.053 108 V CA 2.491 64.671 62.300 -0.201 0.000 1.027 108 V CB -0.990 30.798 31.823 -0.059 0.000 0.646 108 V HN 0.206 nan 8.190 nan 0.000 0.447 109 E N -0.303 119.814 120.200 -0.139 0.000 2.150 109 E HA -0.166 4.184 4.350 0.001 0.000 0.193 109 E C 2.225 178.768 176.600 -0.094 0.000 0.985 109 E CA 1.672 58.000 56.400 -0.119 0.000 0.814 109 E CB -0.305 29.363 29.700 -0.053 0.000 0.752 109 E HN 0.594 nan 8.360 nan 0.000 0.466 110 T N 0.782 115.282 114.554 -0.090 0.000 2.812 110 T HA -0.141 4.210 4.350 0.001 0.000 0.264 110 T C 1.245 175.909 174.700 -0.060 0.000 1.042 110 T CA 0.991 63.095 62.100 0.006 0.000 1.140 110 T CB -0.293 68.636 68.868 0.101 0.000 0.870 110 T HN 0.362 nan 8.240 nan 0.000 0.445 111 W N 2.869 123.731 121.300 -0.729 0.000 2.333 111 W HA -0.049 4.612 4.660 0.002 0.000 0.316 111 W C 2.526 178.739 176.519 -0.510 0.000 1.215 111 W CA 0.946 57.775 57.345 -0.859 0.000 1.278 111 W CB -1.232 27.424 29.460 -1.339 0.000 1.154 111 W HN 0.251 nan 8.180 nan 0.000 0.486 112 A N 0.201 122.701 122.820 -0.534 0.000 1.908 112 A HA -0.231 4.089 4.320 0.001 0.000 0.218 112 A C 2.121 179.560 177.584 -0.241 0.000 1.181 112 A CA 1.872 53.606 52.037 -0.504 0.000 0.627 112 A CB -1.650 17.082 19.000 -0.446 0.000 0.818 112 A HN 0.455 nan 8.150 nan 0.000 0.445 113 F N 2.223 122.030 119.950 -0.238 0.000 2.095 113 F HA -0.229 4.298 4.527 0.001 0.000 0.298 113 F C 2.749 178.450 175.800 -0.164 0.000 1.104 113 F CA 2.095 59.998 58.000 -0.162 0.000 1.232 113 F CB -0.666 38.273 39.000 -0.101 0.000 0.987 113 F HN 0.326 nan 8.300 nan 0.000 0.475 114 S N -0.111 115.411 115.700 -0.297 0.000 2.400 114 S HA -0.214 4.256 4.470 0.001 0.000 0.232 114 S C 1.759 175.940 174.600 -0.699 0.000 1.025 114 S CA 1.371 59.323 58.200 -0.414 0.000 0.993 114 S CB -0.767 62.467 63.200 0.057 0.000 0.808 114 S HN 0.588 nan 8.310 nan 0.000 0.478 115 E N 1.528 121.433 120.200 -0.491 0.000 2.150 115 E HA -0.089 4.261 4.350 0.001 0.000 0.193 115 E C 2.470 178.864 176.600 -0.343 0.000 0.985 115 E CA 1.575 57.715 56.400 -0.433 0.000 0.814 115 E CB -0.895 28.688 29.700 -0.196 0.000 0.752 115 E HN 0.948 nan 8.360 nan 0.000 0.466 116 T N -0.239 114.083 114.554 -0.387 0.000 2.867 116 T HA -0.077 4.273 4.350 0.001 0.000 0.268 116 T C 1.933 176.417 174.700 -0.360 0.000 1.057 116 T CA 0.431 62.350 62.100 -0.301 0.000 1.136 116 T CB -0.091 68.627 68.868 -0.250 0.000 0.874 116 T HN -0.075 nan 8.240 nan 0.000 0.466 117 I N 2.091 122.310 120.570 -0.584 0.000 2.226 117 I HA -0.085 4.086 4.170 0.001 0.000 0.245 117 I C 2.431 178.316 176.117 -0.388 0.000 1.100 117 I CA 0.998 61.933 61.300 -0.608 0.000 1.374 117 I CB -1.639 35.809 38.000 -0.919 0.000 1.057 117 I HN 0.485 nan 8.210 nan 0.000 0.413 118 H N -0.069 118.786 119.070 -0.358 0.000 2.319 118 H HA -0.131 4.426 4.556 0.001 0.000 0.299 118 H C 2.500 177.645 175.328 -0.306 0.000 1.092 118 H CA 1.380 57.257 56.048 -0.285 0.000 1.302 118 H CB 0.045 29.764 29.762 -0.072 0.000 1.373 118 H HN 0.230 nan 8.280 nan 0.000 0.497 119 S N 0.257 115.990 115.700 0.055 0.000 2.359 119 S HA -0.218 4.253 4.470 0.001 0.000 0.224 119 S C 2.097 176.739 174.600 0.071 0.000 1.035 119 S CA 1.450 59.743 58.200 0.156 0.000 1.018 119 S CB -0.213 63.033 63.200 0.078 0.000 0.876 119 S HN 0.386 nan 8.310 nan 0.000 0.448 120 R N 1.619 122.086 120.500 -0.055 0.000 2.096 120 R HA -0.146 4.195 4.340 0.001 0.000 0.240 120 R C 2.404 178.700 176.300 -0.007 0.000 1.139 120 R CA 2.138 58.206 56.100 -0.055 0.000 0.952 120 R CB -0.641 29.569 30.300 -0.150 0.000 0.854 120 R HN 0.496 nan 8.270 nan 0.000 0.436 121 S N -0.354 115.284 115.700 -0.102 0.000 2.400 121 S HA -0.150 4.321 4.470 0.001 0.000 0.232 121 S C 1.809 176.417 174.600 0.015 0.000 1.025 121 S CA 1.161 59.341 58.200 -0.033 0.000 0.993 121 S CB -0.575 62.615 63.200 -0.017 0.000 0.808 121 S HN 0.362 nan 8.310 nan 0.000 0.478 122 F N 2.400 122.454 119.950 0.174 0.000 2.186 122 F HA 0.062 4.590 4.527 0.001 0.000 0.299 122 F C 2.927 178.844 175.800 0.194 0.000 1.090 122 F CA 0.982 59.073 58.000 0.152 0.000 1.307 122 F CB -1.560 37.528 39.000 0.145 0.000 1.019 122 F HN 0.198 nan 8.300 nan 0.000 0.489 123 T N -1.691 113.111 114.554 0.414 0.000 2.777 123 T HA -0.235 4.116 4.350 0.001 0.000 0.266 123 T C 1.820 176.701 174.700 0.301 0.000 1.040 123 T CA 1.771 64.127 62.100 0.426 0.000 1.141 123 T CB -0.437 68.606 68.868 0.292 0.000 0.868 123 T HN 0.284 nan 8.240 nan 0.000 0.444 124 H N 1.135 120.288 119.070 0.138 0.000 2.319 124 H HA 0.007 4.564 4.556 0.001 0.000 0.299 124 H C 1.955 177.336 175.328 0.088 0.000 1.092 124 H CA 1.521 57.623 56.048 0.091 0.000 1.302 124 H CB -0.582 29.217 29.762 0.062 0.000 1.373 124 H HN 0.361 nan 8.280 nan 0.000 0.497 125 I N -0.521 120.054 120.570 0.008 0.000 2.133 125 I HA -0.240 3.931 4.170 0.001 0.000 0.238 125 I C 2.366 178.450 176.117 -0.055 0.000 1.074 125 I CA 1.438 62.700 61.300 -0.063 0.000 1.342 125 I CB -0.334 37.729 38.000 0.106 0.000 1.053 125 I HN 0.199 nan 8.210 nan 0.000 0.404 126 I N 0.318 120.889 120.570 0.001 0.000 2.151 126 I HA -0.336 3.835 4.170 0.001 0.000 0.243 126 I C 2.758 178.827 176.117 -0.080 0.000 1.080 126 I CA 1.422 62.661 61.300 -0.101 0.000 1.339 126 I CB -0.483 37.386 38.000 -0.217 0.000 1.039 126 I HN 0.157 nan 8.210 nan 0.000 0.409 127 R N 0.678 121.185 120.500 0.010 0.000 2.117 127 R HA -0.193 4.148 4.340 0.001 0.000 0.243 127 R C 1.439 177.724 176.300 -0.024 0.000 1.143 127 R CA 1.854 57.972 56.100 0.031 0.000 0.968 127 R CB -0.858 29.500 30.300 0.095 0.000 0.863 127 R HN 0.501 nan 8.270 nan 0.000 0.444 128 N N 0.119 118.772 118.700 -0.078 0.000 2.314 128 N HA 0.054 4.794 4.740 0.001 0.000 0.200 128 N C 1.322 176.765 175.510 -0.111 0.000 1.135 128 N CA 0.152 53.144 53.050 -0.097 0.000 0.835 128 N CB 0.385 38.775 38.487 -0.162 0.000 0.989 128 N HN 0.395 nan 8.380 nan 0.000 0.478 129 I N -4.274 116.211 120.570 -0.141 0.000 4.774 129 I HA 0.266 4.437 4.170 0.001 0.000 0.330 129 I C -0.027 175.984 176.117 -0.177 0.000 1.287 129 I CA -0.397 60.786 61.300 -0.196 0.000 1.311 129 I CB 0.300 38.081 38.000 -0.366 0.000 1.315 129 I HN -0.207 nan 8.210 nan 0.000 0.459 130 V N -1.199 118.628 119.914 -0.145 0.000 3.019 130 V HA 0.510 4.630 4.120 0.001 0.000 0.317 130 V C 0.462 176.535 176.094 -0.035 0.000 1.094 130 V CA -0.487 61.760 62.300 -0.088 0.000 1.000 130 V CB 1.474 33.225 31.823 -0.120 0.000 1.060 130 V HN 0.203 nan 8.190 nan 0.000 0.443 131 N N 0.137 118.833 118.700 -0.007 0.000 2.207 131 N HA -0.041 4.700 4.740 0.001 0.000 0.182 131 N C -0.206 175.310 175.510 0.010 0.000 1.020 131 N CA 1.336 54.390 53.050 0.006 0.000 0.858 131 N CB 0.179 38.675 38.487 0.015 0.000 0.991 131 N HN 0.898 nan 8.380 nan 0.000 0.427 132 D N -0.282 120.123 120.400 0.008 0.000 2.446 132 D HA 0.231 4.871 4.640 0.001 0.000 0.251 132 D C -2.054 174.252 176.300 0.010 0.000 1.137 132 D CA -2.373 51.640 54.000 0.021 0.000 0.890 132 D CB 1.530 42.347 40.800 0.028 0.000 1.071 132 D HN -0.124 nan 8.370 nan 0.000 0.528 133 P HA -0.156 nan 4.420 nan 0.000 0.216 133 P C 1.182 178.509 177.300 0.044 0.000 1.150 133 P CA 1.036 64.131 63.100 -0.008 0.000 0.843 133 P CB 0.272 32.072 31.700 0.168 0.000 0.787 134 S N -0.802 114.989 115.700 0.152 0.000 2.402 134 S HA -0.140 4.331 4.470 0.001 0.000 0.233 134 S C 1.958 176.613 174.600 0.092 0.000 1.030 134 S CA 1.415 59.720 58.200 0.175 0.000 1.003 134 S CB -1.461 61.813 63.200 0.123 0.000 0.813 134 S HN 0.023 nan 8.310 nan 0.000 0.477 135 V N 1.501 121.433 119.914 0.030 0.000 2.343 135 V HA -0.141 3.979 4.120 0.001 0.000 0.247 135 V C 2.357 178.440 176.094 -0.019 0.000 1.051 135 V CA 1.402 63.710 62.300 0.014 0.000 1.036 135 V CB -0.929 30.899 31.823 0.009 0.000 0.654 135 V HN 0.391 nan 8.190 nan 0.000 0.451 136 V N -0.711 119.133 119.914 -0.116 0.000 2.270 136 V HA -0.189 3.932 4.120 0.001 0.000 0.245 136 V C 2.248 178.243 176.094 -0.166 0.000 1.043 136 V CA 2.003 64.175 62.300 -0.213 0.000 1.014 136 V CB -0.796 30.774 31.823 -0.421 0.000 0.645 136 V HN 0.409 nan 8.190 nan 0.000 0.447 137 F N 0.693 120.648 119.950 0.009 0.000 2.161 137 F HA -0.156 4.372 4.527 0.001 0.000 0.300 137 F C 2.327 178.134 175.800 0.011 0.000 1.089 137 F CA 1.442 59.447 58.000 0.009 0.000 1.282 137 F CB -0.776 38.232 39.000 0.013 0.000 1.010 137 F HN 0.217 nan 8.300 nan 0.000 0.485 138 D N -0.396 120.110 120.400 0.176 0.000 2.269 138 D HA -0.160 4.480 4.640 0.001 0.000 0.208 138 D C 1.559 177.907 176.300 0.081 0.000 0.963 138 D CA 1.181 55.249 54.000 0.114 0.000 0.864 138 D CB -0.311 40.542 40.800 0.088 0.000 0.936 138 D HN 0.344 nan 8.370 nan 0.000 0.505 139 D N -0.179 120.260 120.400 0.065 0.000 2.347 139 D HA 0.029 4.669 4.640 0.001 0.000 0.213 139 D C 2.118 178.451 176.300 0.055 0.000 0.985 139 D CA 0.172 54.204 54.000 0.053 0.000 0.879 139 D CB 0.185 41.010 40.800 0.043 0.000 0.919 139 D HN 0.114 nan 8.370 nan 0.000 0.526 140 I N -0.425 120.184 120.570 0.065 0.000 2.286 140 I HA -0.191 3.979 4.170 0.001 0.000 0.245 140 I C 2.097 178.249 176.117 0.059 0.000 1.104 140 I CA 0.511 61.849 61.300 0.062 0.000 1.397 140 I CB -0.161 37.890 38.000 0.085 0.000 1.072 140 I HN -0.006 nan 8.210 nan 0.000 0.417 141 V N 0.981 120.931 119.914 0.061 0.000 2.343 141 V HA -0.241 3.879 4.120 0.001 0.000 0.247 141 V C 2.336 178.454 176.094 0.039 0.000 1.051 141 V CA 2.579 64.906 62.300 0.046 0.000 1.036 141 V CB -0.957 30.892 31.823 0.043 0.000 0.654 141 V HN 0.616 nan 8.190 nan 0.000 0.451 142 T N -3.239 111.340 114.554 0.041 0.000 3.023 142 T HA 0.093 4.444 4.350 0.001 0.000 0.253 142 T C 0.865 175.586 174.700 0.036 0.000 1.038 142 T CA -0.219 61.901 62.100 0.034 0.000 0.962 142 T CB -0.398 68.490 68.868 0.033 0.000 1.018 142 T HN 0.345 nan 8.240 nan 0.000 0.521 143 N N 2.630 121.357 118.700 0.046 0.000 2.417 143 N HA -0.050 4.691 4.740 0.001 0.000 0.272 143 N C 0.896 176.429 175.510 0.038 0.000 1.304 143 N CA 0.322 53.404 53.050 0.053 0.000 0.906 143 N CB 0.660 39.191 38.487 0.072 0.000 1.135 143 N HN 0.474 nan 8.380 nan 0.000 0.483 144 E N 2.296 122.507 120.200 0.017 0.000 2.097 144 E HA -0.256 4.095 4.350 0.001 0.000 0.196 144 E C 0.947 177.531 176.600 -0.027 0.000 1.000 144 E CA 1.291 57.683 56.400 -0.013 0.000 0.804 144 E CB 0.286 29.961 29.700 -0.041 0.000 0.740 144 E HN 0.590 nan 8.360 nan 0.000 0.454 145 Q N 0.069 119.853 119.800 -0.027 0.000 2.050 145 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 145 Q C 2.153 178.200 176.000 0.079 0.000 0.980 145 Q CA 0.935 56.730 55.803 -0.014 0.000 0.840 145 Q CB -0.235 28.529 28.738 0.042 0.000 0.898 145 Q HN 0.318 nan 8.270 nan 0.000 0.424 146 I N 0.973 121.599 120.570 0.093 0.000 2.090 146 I HA -0.265 3.906 4.170 0.001 0.000 0.236 146 I C 2.112 178.273 176.117 0.073 0.000 1.064 146 I CA 1.473 62.828 61.300 0.091 0.000 1.324 146 I CB -1.708 36.361 38.000 0.114 0.000 1.044 146 I HN 0.330 nan 8.210 nan 0.000 0.399 147 Q N 0.527 120.361 119.800 0.056 0.000 2.368 147 Q HA -0.229 4.112 4.340 0.001 0.000 0.210 147 Q C 2.066 178.085 176.000 0.032 0.000 0.982 147 Q CA 1.336 57.166 55.803 0.044 0.000 0.884 147 Q CB -0.316 28.439 28.738 0.028 0.000 0.933 147 Q HN 0.467 nan 8.270 nan 0.000 0.460 148 K N 0.867 121.280 120.400 0.021 0.000 2.076 148 K HA -0.084 4.236 4.320 0.001 0.000 0.204 148 K C 2.131 178.740 176.600 0.015 0.000 1.051 148 K CA 0.816 57.108 56.287 0.009 0.000 0.949 148 K CB 0.108 32.599 32.500 -0.015 0.000 0.726 148 K HN 0.022 nan 8.250 nan 0.000 0.443 149 R N 0.137 120.636 120.500 -0.002 0.000 2.075 149 R HA -0.013 4.327 4.340 0.001 0.000 0.232 149 R C 1.787 178.093 176.300 0.011 0.000 1.126 149 R CA 1.555 57.609 56.100 -0.076 0.000 0.963 149 R CB -0.240 29.816 30.300 -0.407 0.000 0.858 149 R HN 0.167 nan 8.270 nan 0.000 0.435 150 A N 0.788 123.669 122.820 0.101 0.000 2.167 150 A HA 0.017 4.338 4.320 0.001 0.000 0.214 150 A C 0.369 177.996 177.584 0.073 0.000 1.151 150 A CA -0.000 52.121 52.037 0.140 0.000 0.735 150 A CB -0.284 18.810 19.000 0.157 0.000 0.802 150 A HN 0.337 nan 8.150 nan 0.000 0.467 151 E N -0.259 119.972 120.200 0.051 0.000 2.608 151 E HA 0.166 4.517 4.350 0.001 0.000 0.259 151 E C 1.290 177.910 176.600 0.034 0.000 0.951 151 E CA 1.355 57.774 56.400 0.032 0.000 0.945 151 E CB 0.158 29.869 29.700 0.019 0.000 0.916 151 E HN 0.700 nan 8.360 nan 0.000 0.477 152 G N 3.983 112.792 108.800 0.014 0.000 2.234 152 G HA2 -0.303 3.657 3.960 0.001 0.000 0.235 152 G HA3 -0.303 3.657 3.960 0.001 0.000 0.235 152 G C 1.133 176.086 174.900 0.087 0.000 0.997 152 G CA 0.283 45.381 45.100 -0.004 0.000 0.623 152 G HN 0.550 nan 8.290 nan 0.000 0.514 153 I N 2.064 122.693 120.570 0.099 0.000 2.113 153 I HA -0.166 4.004 4.170 0.001 0.000 0.238 153 I C 3.109 179.313 176.117 0.146 0.000 1.070 153 I CA 2.322 63.690 61.300 0.114 0.000 1.332 153 I CB -0.531 37.515 38.000 0.077 0.000 1.044 153 I HN 0.438 nan 8.210 nan 0.000 0.402 154 S N 0.357 116.139 115.700 0.136 0.000 2.383 154 S HA -0.227 4.243 4.470 0.001 0.000 0.229 154 S C 2.153 176.826 174.600 0.121 0.000 1.030 154 S CA 1.460 59.757 58.200 0.162 0.000 1.002 154 S CB -0.937 62.319 63.200 0.093 0.000 0.829 154 S HN 0.578 nan 8.310 nan 0.000 0.467 155 S N 0.811 116.528 115.700 0.028 0.000 2.368 155 S HA -0.154 4.317 4.470 0.001 0.000 0.225 155 S C 1.761 176.317 174.600 -0.074 0.000 1.030 155 S CA 0.947 59.113 58.200 -0.056 0.000 0.999 155 S CB -0.993 62.113 63.200 -0.157 0.000 0.844 155 S HN 0.557 nan 8.310 nan 0.000 0.459 156 Y N 0.488 120.773 120.300 -0.026 0.000 2.145 156 Y HA -0.022 4.529 4.550 0.001 0.000 0.286 156 Y C 2.446 178.338 175.900 -0.013 0.000 1.145 156 Y CA 1.557 59.617 58.100 -0.067 0.000 1.148 156 Y CB -0.916 37.434 38.460 -0.183 0.000 0.981 156 Y HN 0.244 nan 8.280 nan 0.000 0.507 157 Y N 0.445 120.830 120.300 0.142 0.000 2.114 157 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 157 Y C 2.239 178.161 175.900 0.037 0.000 1.143 157 Y CA 1.459 59.596 58.100 0.063 0.000 1.135 157 Y CB -0.887 37.590 38.460 0.027 0.000 0.980 157 Y HN 0.128 nan 8.280 nan 0.000 0.499 158 D N -0.145 120.371 120.400 0.193 0.000 2.182 158 D HA -0.166 4.474 4.640 0.001 0.000 0.201 158 D C 1.895 178.246 176.300 0.085 0.000 0.986 158 D CA 1.532 55.592 54.000 0.100 0.000 0.847 158 D CB -0.249 40.588 40.800 0.061 0.000 0.942 158 D HN 0.519 nan 8.370 nan 0.000 0.467 159 E N -0.324 119.923 120.200 0.079 0.000 2.112 159 E HA -0.075 4.276 4.350 0.001 0.000 0.190 159 E C 2.038 178.697 176.600 0.098 0.000 0.979 159 E CA 0.084 56.526 56.400 0.071 0.000 0.814 159 E CB 0.004 29.722 29.700 0.030 0.000 0.762 159 E HN 0.126 nan 8.360 nan 0.000 0.460 160 L N 1.158 122.450 121.223 0.115 0.000 2.056 160 L HA -0.117 4.223 4.340 0.001 0.000 0.207 160 L C 1.986 178.926 176.870 0.117 0.000 1.078 160 L CA 1.498 56.407 54.840 0.115 0.000 0.749 160 L CB -0.244 41.889 42.059 0.124 0.000 0.901 160 L HN 0.084 nan 8.230 nan 0.000 0.433 161 I N -0.199 120.438 120.570 0.111 0.000 2.163 161 I HA -0.315 3.856 4.170 0.001 0.000 0.243 161 I C 2.624 178.799 176.117 0.096 0.000 1.085 161 I CA 1.915 63.266 61.300 0.086 0.000 1.347 161 I CB -0.372 37.660 38.000 0.054 0.000 1.044 161 I HN 0.480 nan 8.210 nan 0.000 0.408 162 E N 0.830 121.094 120.200 0.107 0.000 2.077 162 E HA -0.236 4.115 4.350 0.001 0.000 0.193 162 E C 2.422 179.168 176.600 0.244 0.000 0.989 162 E CA 1.206 57.688 56.400 0.138 0.000 0.800 162 E CB 0.028 29.822 29.700 0.156 0.000 0.746 162 E HN 0.377 nan 8.360 nan 0.000 0.452 163 M N 0.208 119.943 119.600 0.225 0.000 2.117 163 M HA -0.140 4.341 4.480 0.001 0.000 0.262 163 M C 2.395 178.858 176.300 0.272 0.000 1.065 163 M CA 1.574 57.024 55.300 0.250 0.000 1.114 163 M CB -0.548 32.134 32.600 0.138 0.000 1.361 163 M HN 0.157 nan 8.290 nan 0.000 0.408 164 T N 0.564 115.244 114.554 0.211 0.000 2.720 164 T HA -0.124 4.227 4.350 0.001 0.000 0.268 164 T C 2.010 176.869 174.700 0.265 0.000 1.037 164 T CA 1.843 64.083 62.100 0.232 0.000 1.144 164 T CB -0.185 68.786 68.868 0.171 0.000 0.864 164 T HN 0.371 nan 8.240 nan 0.000 0.444 165 S N 0.227 116.043 115.700 0.194 0.000 2.356 165 S HA -0.090 4.380 4.470 0.001 0.000 0.223 165 S C 1.794 176.453 174.600 0.098 0.000 1.032 165 S CA 1.112 59.379 58.200 0.112 0.000 1.005 165 S CB -0.523 62.655 63.200 -0.035 0.000 0.867 165 S HN 0.509 nan 8.310 nan 0.000 0.449 166 Y N -0.022 120.360 120.300 0.138 0.000 2.181 166 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 166 Y C 2.162 178.156 175.900 0.157 0.000 1.146 166 Y CA 1.215 59.382 58.100 0.112 0.000 1.164 166 Y CB -0.533 37.990 38.460 0.106 0.000 0.982 166 Y HN 0.413 nan 8.280 nan 0.000 0.515 167 W N 0.354 121.760 121.300 0.177 0.000 2.355 167 W HA -0.217 4.444 4.660 0.001 0.000 0.309 167 W C 2.276 178.861 176.519 0.109 0.000 1.206 167 W CA 2.395 59.799 57.345 0.099 0.000 1.284 167 W CB -0.944 28.534 29.460 0.030 0.000 1.145 167 W HN 0.196 nan 8.180 nan 0.000 0.502 168 H N -1.192 117.908 119.070 0.051 0.000 2.423 168 H HA -0.147 4.410 4.556 0.001 0.000 0.297 168 H C 1.994 177.243 175.328 -0.131 0.000 1.075 168 H CA 1.406 57.351 56.048 -0.172 0.000 1.342 168 H CB -0.014 29.757 29.762 0.016 0.000 1.395 168 H HN 0.083 nan 8.280 nan 0.000 0.530 169 L N -0.576 120.688 121.223 0.068 0.000 2.049 169 L HA -0.087 4.254 4.340 0.001 0.000 0.203 169 L C 1.592 178.432 176.870 -0.049 0.000 1.074 169 L CA 1.297 56.134 54.840 -0.005 0.000 0.749 169 L CB -0.219 41.818 42.059 -0.036 0.000 0.907 169 L HN 0.221 nan 8.230 nan 0.000 0.439 170 L N -1.353 119.833 121.223 -0.063 0.000 2.513 170 L HA 0.408 4.748 4.340 0.001 0.000 0.222 170 L C 1.002 177.813 176.870 -0.098 0.000 1.096 170 L CA 0.664 55.384 54.840 -0.200 0.000 0.857 170 L CB -0.807 40.977 42.059 -0.458 0.000 1.026 170 L HN 0.339 nan 8.230 nan 0.000 0.469 171 G N 0.306 109.089 108.800 -0.028 0.000 2.860 171 G HA2 -0.289 3.672 3.960 0.001 0.000 0.553 171 G HA3 -0.289 3.672 3.960 0.001 0.000 0.553 171 G C -0.120 174.953 174.900 0.289 0.000 1.439 171 G CA -0.288 44.828 45.100 0.026 0.000 0.879 171 G HN 0.242 nan 8.290 nan 0.000 0.545 172 E N 0.065 120.445 120.200 0.300 0.000 2.384 172 E HA 0.506 4.857 4.350 0.001 0.000 0.266 172 E C 0.923 177.653 176.600 0.218 0.000 1.012 172 E CA 1.224 57.807 56.400 0.304 0.000 0.901 172 E CB 0.218 30.063 29.700 0.241 0.000 0.967 172 E HN 1.933 nan 8.360 nan 0.000 0.435 173 G N 2.095 110.965 108.800 0.116 0.000 2.343 173 G HA2 0.079 4.040 3.960 0.001 0.000 0.289 173 G HA3 0.079 4.040 3.960 0.001 0.000 0.289 173 G C -1.172 173.494 174.900 -0.389 0.000 1.295 173 G CA -0.606 44.371 45.100 -0.205 0.000 0.869 173 G HN 0.435 nan 8.290 nan 0.000 0.522 174 T N 1.178 115.433 114.554 -0.499 0.000 2.788 174 T HA 0.705 5.055 4.350 0.001 0.000 0.296 174 T C -0.446 173.987 174.700 -0.445 0.000 1.009 174 T CA -0.137 61.769 62.100 -0.322 0.000 0.949 174 T CB 0.778 69.549 68.868 -0.161 0.000 0.946 174 T HN 0.582 nan 8.240 nan 0.000 0.453 175 H N 0.476 119.552 119.070 0.011 0.000 2.824 175 H HA 0.774 5.330 4.556 0.001 0.000 0.345 175 H C 0.337 175.674 175.328 0.016 0.000 1.252 175 H CA -0.933 55.129 56.048 0.023 0.000 1.246 175 H CB 1.520 31.309 29.762 0.046 0.000 1.908 175 H HN 0.614 nan 8.280 nan 0.000 0.601 176 T N -1.129 113.533 114.554 0.181 0.000 2.900 176 T HA 0.677 5.027 4.350 0.001 0.000 0.295 176 T C -1.221 173.542 174.700 0.105 0.000 1.044 176 T CA -0.820 61.341 62.100 0.103 0.000 0.995 176 T CB 1.098 70.006 68.868 0.066 0.000 1.072 176 T HN 0.322 nan 8.240 nan 0.000 0.473 177 V N 3.024 122.989 119.914 0.085 0.000 2.567 177 V HA 0.414 4.535 4.120 0.001 0.000 0.298 177 V C -0.400 175.733 176.094 0.066 0.000 1.047 177 V CA -1.172 61.181 62.300 0.088 0.000 0.880 177 V CB 1.259 33.159 31.823 0.129 0.000 1.009 177 V HN 1.059 nan 8.190 nan 0.000 0.429 178 N N 3.856 122.588 118.700 0.053 0.000 2.716 178 N HA -0.226 4.514 4.740 0.001 0.000 0.250 178 N C 1.254 176.784 175.510 0.034 0.000 1.033 178 N CA 1.845 54.919 53.050 0.040 0.000 0.727 178 N CB -0.938 37.573 38.487 0.040 0.000 0.950 178 N HN 1.637 nan 8.380 nan 0.000 0.541 179 G N -1.460 107.360 108.800 0.034 0.000 2.225 179 G HA2 -0.364 3.597 3.960 0.001 0.000 0.254 179 G HA3 -0.364 3.597 3.960 0.001 0.000 0.254 179 G C -0.031 174.884 174.900 0.025 0.000 0.988 179 G CA 0.850 45.966 45.100 0.027 0.000 0.625 179 G HN 0.730 nan 8.290 nan 0.000 0.527 180 K N 0.849 121.268 120.400 0.031 0.000 2.156 180 K HA 0.656 4.976 4.320 0.001 0.000 0.254 180 K C -0.727 175.888 176.600 0.025 0.000 0.950 180 K CA -0.585 55.716 56.287 0.024 0.000 0.849 180 K CB 1.600 34.112 32.500 0.020 0.000 1.100 180 K HN 0.013 nan 8.250 nan 0.000 0.434 181 T N 1.528 116.089 114.554 0.013 0.000 2.817 181 T HA 0.273 4.624 4.350 0.001 0.000 0.293 181 T C -0.356 174.340 174.700 -0.007 0.000 0.964 181 T CA -0.529 61.577 62.100 0.010 0.000 1.085 181 T CB 0.720 69.587 68.868 -0.002 0.000 0.921 181 T HN 0.389 nan 8.240 nan 0.000 0.502 182 V N 4.091 124.008 119.914 0.005 0.000 2.409 182 V HA 0.352 4.472 4.120 0.001 0.000 0.290 182 V C 0.215 176.309 176.094 -0.000 0.000 1.017 182 V CA -0.951 61.317 62.300 -0.053 0.000 0.841 182 V CB 1.606 33.358 31.823 -0.118 0.000 1.003 182 V HN 0.940 nan 8.190 nan 0.000 0.426 183 T N 4.367 118.897 114.554 -0.039 0.000 2.799 183 T HA 0.604 4.955 4.350 0.001 0.000 0.286 183 T C -0.170 174.540 174.700 0.015 0.000 0.973 183 T CA -0.379 61.715 62.100 -0.011 0.000 1.035 183 T CB 1.650 70.499 68.868 -0.032 0.000 0.932 183 T HN 0.381 nan 8.240 nan 0.000 0.469 184 V N 2.918 122.889 119.914 0.095 0.000 2.444 184 V HA 0.677 4.797 4.120 0.001 0.000 0.294 184 V C -0.104 176.059 176.094 0.114 0.000 1.022 184 V CA -0.745 61.643 62.300 0.146 0.000 0.850 184 V CB 1.613 33.620 31.823 0.306 0.000 0.992 184 V HN 0.928 nan 8.190 nan 0.000 0.426 185 S N 4.611 120.339 115.700 0.046 0.000 2.594 185 S HA 0.489 4.959 4.470 0.001 0.000 0.296 185 S C 0.620 175.155 174.600 -0.109 0.000 1.124 185 S CA -0.632 57.562 58.200 -0.008 0.000 1.011 185 S CB 1.737 64.915 63.200 -0.037 0.000 1.016 185 S HN 0.706 nan 8.310 nan 0.000 0.485 186 L N 4.529 125.663 121.223 -0.147 0.000 2.042 186 L HA -0.073 4.267 4.340 0.001 0.000 0.210 186 L C 2.677 179.302 176.870 -0.409 0.000 1.076 186 L CA 1.870 56.472 54.840 -0.396 0.000 0.749 186 L CB -0.368 41.533 42.059 -0.263 0.000 0.893 186 L HN 0.918 nan 8.230 nan 0.000 0.432 187 R N -0.268 120.092 120.500 -0.234 0.000 2.083 187 R HA -0.249 4.091 4.340 0.001 0.000 0.237 187 R C 2.112 178.306 176.300 -0.176 0.000 1.137 187 R CA 1.772 57.755 56.100 -0.195 0.000 0.951 187 R CB -0.177 30.052 30.300 -0.118 0.000 0.851 187 R HN 0.197 nan 8.270 nan 0.000 0.434 188 E N 0.606 120.722 120.200 -0.140 0.000 2.106 188 E HA -0.150 4.201 4.350 0.001 0.000 0.192 188 E C 1.770 178.300 176.600 -0.116 0.000 0.984 188 E CA 0.805 57.147 56.400 -0.097 0.000 0.806 188 E CB -0.284 29.377 29.700 -0.065 0.000 0.750 188 E HN 0.311 nan 8.360 nan 0.000 0.458 189 L N 1.016 122.119 121.223 -0.201 0.000 2.093 189 L HA -0.106 4.234 4.340 0.001 0.000 0.208 189 L C 1.743 178.483 176.870 -0.217 0.000 1.085 189 L CA 1.765 56.475 54.840 -0.215 0.000 0.755 189 L CB -0.251 41.580 42.059 -0.380 0.000 0.904 189 L HN -0.015 nan 8.230 nan 0.000 0.435 190 K N -0.436 119.739 120.400 -0.375 0.000 2.148 190 K HA -0.211 4.109 4.320 0.001 0.000 0.204 190 K C 2.086 178.669 176.600 -0.030 0.000 1.050 190 K CA 1.344 57.486 56.287 -0.240 0.000 0.942 190 K CB -0.126 32.196 32.500 -0.296 0.000 0.724 190 K HN 0.339 nan 8.250 nan 0.000 0.446 191 K N 1.719 122.088 120.400 -0.051 0.000 2.002 191 K HA -0.146 4.174 4.320 0.001 0.000 0.209 191 K C 2.057 178.705 176.600 0.079 0.000 1.048 191 K CA 1.289 57.587 56.287 0.018 0.000 0.930 191 K CB 0.133 32.627 32.500 -0.010 0.000 0.714 191 K HN -0.136 nan 8.250 nan 0.000 0.438 192 K N 0.877 121.307 120.400 0.049 0.000 2.044 192 K HA -0.196 4.125 4.320 0.001 0.000 0.210 192 K C 2.226 178.867 176.600 0.069 0.000 1.049 192 K CA 1.375 57.710 56.287 0.079 0.000 0.927 192 K CB -0.577 31.962 32.500 0.065 0.000 0.713 192 K HN 0.220 nan 8.250 nan 0.000 0.443 193 L N 0.406 121.664 121.223 0.059 0.000 1.989 193 L HA -0.233 4.108 4.340 0.001 0.000 0.211 193 L C 2.357 179.194 176.870 -0.055 0.000 1.071 193 L CA 1.713 56.542 54.840 -0.018 0.000 0.749 193 L CB -0.886 41.156 42.059 -0.029 0.000 0.890 193 L HN 0.171 nan 8.230 nan 0.000 0.431 194 Y N -0.209 120.044 120.300 -0.078 0.000 2.081 194 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 194 Y C 2.292 178.145 175.900 -0.079 0.000 1.163 194 Y CA 2.402 60.465 58.100 -0.063 0.000 1.135 194 Y CB -0.246 38.197 38.460 -0.028 0.000 0.970 194 Y HN 0.211 nan 8.280 nan 0.000 0.498 195 L N -1.443 119.808 121.223 0.047 0.000 2.141 195 L HA -0.238 4.103 4.340 0.001 0.000 0.209 195 L C 2.778 179.426 176.870 -0.370 0.000 1.094 195 L CA 1.058 55.827 54.840 -0.117 0.000 0.763 195 L CB -0.833 41.234 42.059 0.013 0.000 0.908 195 L HN 0.441 nan 8.230 nan 0.000 0.437 196 C N 0.307 119.462 119.300 -0.243 0.000 2.446 196 C HA -0.108 4.353 4.460 0.001 0.000 0.277 196 C C 2.762 177.547 174.990 -0.341 0.000 1.275 196 C CA 0.469 59.297 59.018 -0.316 0.000 1.727 196 C CB -0.684 26.977 27.740 -0.132 0.000 2.010 196 C HN 0.412 nan 8.230 nan 0.000 0.486 197 L N 0.049 121.116 121.223 -0.260 0.000 2.017 197 L HA -0.165 4.175 4.340 0.001 0.000 0.208 197 L C 2.673 179.407 176.870 -0.227 0.000 1.073 197 L CA 1.781 56.511 54.840 -0.184 0.000 0.745 197 L CB -0.660 41.281 42.059 -0.198 0.000 0.894 197 L HN 0.327 nan 8.230 nan 0.000 0.432 198 M N -0.360 119.022 119.600 -0.363 0.000 2.080 198 M HA -0.238 4.242 4.480 0.001 0.000 0.260 198 M C 2.603 178.681 176.300 -0.369 0.000 1.068 198 M CA 2.095 57.209 55.300 -0.311 0.000 1.109 198 M CB -0.505 31.907 32.600 -0.312 0.000 1.342 198 M HN 0.202 nan 8.290 nan 0.000 0.405 199 S N -0.975 114.430 115.700 -0.492 0.000 2.368 199 S HA -0.100 4.371 4.470 0.001 0.000 0.225 199 S C 1.852 176.251 174.600 -0.336 0.000 1.030 199 S CA 1.564 59.438 58.200 -0.543 0.000 0.999 199 S CB -0.481 62.226 63.200 -0.822 0.000 0.844 199 S HN 0.362 nan 8.310 nan 0.000 0.459 200 V N 3.038 122.811 119.914 -0.235 0.000 2.515 200 V HA -0.117 4.003 4.120 0.001 0.000 0.250 200 V C 2.613 178.756 176.094 0.082 0.000 1.058 200 V CA 1.839 64.129 62.300 -0.018 0.000 1.064 200 V CB -1.009 30.896 31.823 0.136 0.000 0.675 200 V HN 0.651 nan 8.190 nan 0.000 0.461 201 N N 0.854 119.566 118.700 0.020 0.000 2.120 201 N HA -0.198 4.543 4.740 0.001 0.000 0.188 201 N C 1.890 177.441 175.510 0.069 0.000 1.024 201 N CA 1.776 54.875 53.050 0.081 0.000 0.852 201 N CB 0.017 38.553 38.487 0.081 0.000 1.003 201 N HN 0.455 nan 8.380 nan 0.000 0.424 202 A N 1.919 124.657 122.820 -0.136 0.000 1.902 202 A HA -0.094 4.226 4.320 0.001 0.000 0.217 202 A C 2.393 179.964 177.584 -0.021 0.000 1.181 202 A CA 0.851 52.774 52.037 -0.190 0.000 0.623 202 A CB -0.839 17.794 19.000 -0.610 0.000 0.818 202 A HN 0.438 nan 8.150 nan 0.000 0.443 203 L N -0.610 120.603 121.223 -0.017 0.000 2.012 203 L HA -0.209 4.131 4.340 0.001 0.000 0.210 203 L C 2.465 179.478 176.870 0.238 0.000 1.073 203 L CA 2.024 56.899 54.840 0.058 0.000 0.748 203 L CB -0.285 41.820 42.059 0.077 0.000 0.891 203 L HN 0.414 nan 8.230 nan 0.000 0.431 204 E N -0.211 120.191 120.200 0.337 0.000 2.122 204 E HA -0.102 4.249 4.350 0.001 0.000 0.190 204 E C 2.125 179.025 176.600 0.500 0.000 0.977 204 E CA 1.087 57.783 56.400 0.494 0.000 0.820 204 E CB -0.106 29.855 29.700 0.435 0.000 0.770 204 E HN 0.644 nan 8.360 nan 0.000 0.462 205 A N 1.618 124.639 122.820 0.334 0.000 1.898 205 A HA -0.040 4.281 4.320 0.001 0.000 0.214 205 A C 2.121 179.833 177.584 0.213 0.000 1.183 205 A CA 1.053 53.227 52.037 0.227 0.000 0.622 205 A CB -0.212 18.871 19.000 0.139 0.000 0.824 205 A HN 0.308 nan 8.150 nan 0.000 0.444 206 I N -2.457 118.242 120.570 0.215 0.000 3.136 206 I HA 0.067 4.238 4.170 0.001 0.000 0.262 206 I C 2.128 178.331 176.117 0.142 0.000 1.132 206 I CA 0.557 61.956 61.300 0.164 0.000 1.450 206 I CB -0.547 37.520 38.000 0.111 0.000 1.315 206 I HN 0.187 nan 8.210 nan 0.000 0.460 207 R N 0.377 120.918 120.500 0.070 0.000 2.094 207 R HA -0.181 4.160 4.340 0.001 0.000 0.239 207 R C 2.232 178.432 176.300 -0.167 0.000 1.137 207 R CA 2.051 58.130 56.100 -0.036 0.000 0.943 207 R CB -0.648 29.586 30.300 -0.111 0.000 0.850 207 R HN 0.318 nan 8.270 nan 0.000 0.433 208 F N -0.282 119.563 119.950 -0.176 0.000 2.186 208 F HA -0.150 4.377 4.527 0.001 0.000 0.299 208 F C 2.084 177.174 175.800 -1.183 0.000 1.090 208 F CA 1.112 58.740 58.000 -0.619 0.000 1.307 208 F CB -0.555 38.106 39.000 -0.565 0.000 1.019 208 F HN -0.015 nan 8.300 nan 0.000 0.489 209 Y N -0.781 119.286 120.300 -0.388 0.000 2.224 209 Y HA -0.213 4.337 4.550 0.001 0.000 0.289 209 Y C 2.458 178.419 175.900 0.101 0.000 1.146 209 Y CA 1.356 59.366 58.100 -0.149 0.000 1.182 209 Y CB -0.916 37.633 38.460 0.148 0.000 0.983 209 Y HN -0.198 nan 8.280 nan 0.000 0.524 210 V N -0.398 119.640 119.914 0.206 0.000 2.343 210 V HA -0.317 3.804 4.120 0.001 0.000 0.247 210 V C 2.454 178.623 176.094 0.125 0.000 1.051 210 V CA 2.041 64.500 62.300 0.265 0.000 1.036 210 V CB -1.136 30.788 31.823 0.168 0.000 0.654 210 V HN 0.580 nan 8.190 nan 0.000 0.451 211 S N 0.369 116.026 115.700 -0.071 0.000 2.368 211 S HA -0.218 4.252 4.470 0.001 0.000 0.225 211 S C 1.951 176.564 174.600 0.023 0.000 1.030 211 S CA 1.585 59.728 58.200 -0.096 0.000 0.999 211 S CB -0.704 62.390 63.200 -0.176 0.000 0.844 211 S HN 0.418 nan 8.310 nan 0.000 0.459 212 F N 2.792 122.737 119.950 -0.009 0.000 2.161 212 F HA 0.121 4.648 4.527 0.001 0.000 0.300 212 F C 2.931 178.676 175.800 -0.093 0.000 1.089 212 F CA -0.032 57.857 58.000 -0.186 0.000 1.282 212 F CB -1.572 37.407 39.000 -0.034 0.000 1.010 212 F HN 0.370 nan 8.300 nan 0.000 0.485 213 A N -0.064 122.912 122.820 0.260 0.000 1.877 213 A HA -0.199 4.121 4.320 0.001 0.000 0.216 213 A C 2.404 180.145 177.584 0.260 0.000 1.186 213 A CA 1.858 54.002 52.037 0.177 0.000 0.620 213 A CB -1.464 17.498 19.000 -0.064 0.000 0.822 213 A HN 0.490 nan 8.150 nan 0.000 0.443 214 C N -0.222 119.213 119.300 0.226 0.000 2.413 214 C HA -0.090 4.371 4.460 0.001 0.000 0.276 214 C C 3.064 178.195 174.990 0.236 0.000 1.236 214 C CA 1.056 60.233 59.018 0.265 0.000 1.735 214 C CB -1.623 26.328 27.740 0.351 0.000 2.031 214 C HN 0.557 nan 8.230 nan 0.000 0.474 215 S N 1.407 117.166 115.700 0.098 0.000 2.368 215 S HA -0.076 4.395 4.470 0.001 0.000 0.225 215 S C 1.444 176.063 174.600 0.032 0.000 1.030 215 S CA 1.481 59.705 58.200 0.040 0.000 0.999 215 S CB -0.516 62.514 63.200 -0.283 0.000 0.844 215 S HN 0.531 nan 8.310 nan 0.000 0.459 216 F N 2.167 122.143 119.950 0.045 0.000 2.293 216 F HA 0.116 4.644 4.527 0.001 0.000 0.300 216 F C 2.524 178.235 175.800 -0.148 0.000 1.086 216 F CA -0.157 57.693 58.000 -0.251 0.000 1.375 216 F CB -1.275 37.524 39.000 -0.336 0.000 1.045 216 F HN 0.165 nan 8.300 nan 0.000 0.516 217 A N 0.209 123.154 122.820 0.207 0.000 1.903 217 A HA -0.236 4.085 4.320 0.001 0.000 0.219 217 A C 2.104 179.518 177.584 -0.283 0.000 1.191 217 A CA 1.880 53.817 52.037 -0.166 0.000 0.638 217 A CB -1.358 17.604 19.000 -0.064 0.000 0.823 217 A HN 0.291 nan 8.150 nan 0.000 0.451 218 F N 0.023 119.960 119.950 -0.022 0.000 2.102 218 F HA -0.084 4.443 4.527 0.001 0.000 0.298 218 F C 2.867 178.614 175.800 -0.087 0.000 1.105 218 F CA 1.045 59.026 58.000 -0.030 0.000 1.239 218 F CB -0.847 38.185 39.000 0.054 0.000 0.991 218 F HN 0.259 nan 8.300 nan 0.000 0.474 219 A N -0.107 122.733 122.820 0.033 0.000 1.927 219 A HA -0.237 4.083 4.320 0.001 0.000 0.220 219 A C 2.196 179.776 177.584 -0.006 0.000 1.185 219 A CA 1.915 53.878 52.037 -0.124 0.000 0.639 219 A CB -0.707 17.858 19.000 -0.726 0.000 0.820 219 A HN 0.320 nan 8.150 nan 0.000 0.451 220 E N -0.174 119.975 120.200 -0.085 0.000 2.160 220 E HA -0.154 4.196 4.350 0.001 0.000 0.195 220 E C 1.439 178.007 176.600 -0.053 0.000 0.991 220 E CA 0.869 57.239 56.400 -0.050 0.000 0.810 220 E CB -0.207 29.237 29.700 -0.427 0.000 0.742 220 E HN 0.629 nan 8.360 nan 0.000 0.466 221 R N 1.067 121.529 120.500 -0.063 0.000 2.568 221 R HA 0.034 4.375 4.340 0.001 0.000 0.288 221 R C 0.510 176.825 176.300 0.026 0.000 1.077 221 R CA 0.039 56.121 56.100 -0.029 0.000 1.102 221 R CB 0.021 30.296 30.300 -0.041 0.000 1.278 221 R HN 0.106 nan 8.270 nan 0.000 0.560 222 E N 0.836 121.070 120.200 0.058 0.000 2.883 222 E HA -0.246 4.104 4.350 0.001 0.000 0.271 222 E C -1.161 175.474 176.600 0.058 0.000 1.049 222 E CA 0.731 57.173 56.400 0.070 0.000 0.817 222 E CB -1.085 28.644 29.700 0.049 0.000 1.407 222 E HN 0.417 nan 8.360 nan 0.000 0.434 223 L N 0.784 122.052 121.223 0.075 0.000 2.334 223 L HA 0.336 4.677 4.340 0.001 0.000 0.275 223 L C 1.059 177.952 176.870 0.039 0.000 1.036 223 L CA -0.825 54.054 54.840 0.065 0.000 0.807 223 L CB 1.187 43.331 42.059 0.143 0.000 1.231 223 L HN 0.100 nan 8.230 nan 0.000 0.438 224 M N 0.908 120.470 119.600 -0.063 0.000 2.249 224 M HA -0.198 4.283 4.480 0.001 0.000 0.198 224 M C 0.917 177.219 176.300 0.004 0.000 0.394 224 M CA 0.705 55.944 55.300 -0.100 0.000 0.427 224 M CB -2.083 30.396 32.600 -0.201 0.000 1.307 224 M HN 0.689 nan 8.290 nan 0.000 0.924 225 E N -0.622 119.590 120.200 0.020 0.000 2.338 225 E HA -0.005 4.345 4.350 0.001 0.000 0.197 225 E C 1.979 178.613 176.600 0.056 0.000 1.007 225 E CA 1.011 57.447 56.400 0.060 0.000 0.849 225 E CB 0.126 29.871 29.700 0.075 0.000 0.774 225 E HN 0.822 nan 8.360 nan 0.000 0.506 226 G N 2.192 111.007 108.800 0.025 0.000 2.404 226 G HA2 -0.293 3.668 3.960 0.001 0.000 0.214 226 G HA3 -0.293 3.668 3.960 0.001 0.000 0.214 226 G C 1.445 176.367 174.900 0.037 0.000 1.189 226 G CA 0.600 45.714 45.100 0.022 0.000 0.789 226 G HN 0.212 nan 8.290 nan 0.000 0.533 227 N N 1.639 120.369 118.700 0.050 0.000 2.061 227 N HA -0.194 4.546 4.740 0.001 0.000 0.193 227 N C 2.495 178.043 175.510 0.062 0.000 1.030 227 N CA 1.853 54.958 53.050 0.093 0.000 0.856 227 N CB -0.342 38.271 38.487 0.210 0.000 1.023 227 N HN 0.218 nan 8.380 nan 0.000 0.424 228 A N 1.564 124.429 122.820 0.075 0.000 1.892 228 A HA -0.199 4.122 4.320 0.001 0.000 0.218 228 A C 2.213 179.902 177.584 0.175 0.000 1.188 228 A CA 1.902 54.009 52.037 0.117 0.000 0.631 228 A CB -0.534 18.515 19.000 0.081 0.000 0.822 228 A HN 0.522 nan 8.150 nan 0.000 0.447 229 K N -0.581 119.880 120.400 0.102 0.000 2.097 229 K HA -0.051 4.270 4.320 0.001 0.000 0.206 229 K C 1.846 178.373 176.600 -0.122 0.000 1.049 229 K CA 1.481 57.783 56.287 0.025 0.000 0.933 229 K CB -0.396 32.102 32.500 -0.002 0.000 0.717 229 K HN 0.538 nan 8.250 nan 0.000 0.442 230 I N 1.377 121.881 120.570 -0.109 0.000 2.179 230 I HA -0.263 3.907 4.170 0.001 0.000 0.242 230 I C 2.189 178.135 176.117 -0.286 0.000 1.088 230 I CA 0.908 62.070 61.300 -0.230 0.000 1.357 230 I CB -0.247 37.713 38.000 -0.068 0.000 1.051 230 I HN 0.093 nan 8.210 nan 0.000 0.409 231 I N 0.536 121.016 120.570 -0.150 0.000 2.264 231 I HA -0.290 3.881 4.170 0.001 0.000 0.248 231 I C 2.599 178.597 176.117 -0.198 0.000 1.111 231 I CA 1.503 62.657 61.300 -0.242 0.000 1.382 231 I CB -1.345 36.408 38.000 -0.412 0.000 1.060 231 I HN 0.309 nan 8.210 nan 0.000 0.418 232 R N 0.981 121.511 120.500 0.049 0.000 2.081 232 R HA -0.125 4.216 4.340 0.001 0.000 0.235 232 R C 2.433 178.546 176.300 -0.312 0.000 1.131 232 R CA 1.181 57.297 56.100 0.026 0.000 0.960 232 R CB -0.118 30.207 30.300 0.042 0.000 0.856 232 R HN 0.286 nan 8.270 nan 0.000 0.436 233 L N 0.198 121.097 121.223 -0.539 0.000 2.093 233 L HA -0.168 4.172 4.340 0.001 0.000 0.208 233 L C 2.365 178.857 176.870 -0.631 0.000 1.085 233 L CA 1.090 55.394 54.840 -0.893 0.000 0.755 233 L CB -0.297 40.640 42.059 -1.870 0.000 0.904 233 L HN 0.270 nan 8.230 nan 0.000 0.435 234 I N -0.137 120.096 120.570 -0.562 0.000 2.202 234 I HA -0.254 3.917 4.170 0.001 0.000 0.242 234 I C 2.796 178.620 176.117 -0.489 0.000 1.091 234 I CA 1.105 62.084 61.300 -0.534 0.000 1.368 234 I CB -0.427 37.203 38.000 -0.616 0.000 1.058 234 I HN 0.197 nan 8.210 nan 0.000 0.410 235 A N 0.666 123.065 122.820 -0.702 0.000 1.978 235 A HA -0.255 4.065 4.320 0.001 0.000 0.220 235 A C 2.412 179.852 177.584 -0.241 0.000 1.170 235 A CA 1.680 53.269 52.037 -0.747 0.000 0.636 235 A CB -0.661 17.813 19.000 -0.877 0.000 0.810 235 A HN 0.348 nan 8.150 nan 0.000 0.448 236 R N -0.464 119.893 120.500 -0.238 0.000 2.092 236 R HA -0.145 4.196 4.340 0.001 0.000 0.231 236 R C 1.297 177.594 176.300 -0.004 0.000 1.119 236 R CA 1.674 57.674 56.100 -0.166 0.000 0.970 236 R CB -0.239 29.809 30.300 -0.420 0.000 0.864 236 R HN 0.459 nan 8.270 nan 0.000 0.440 237 D N 0.255 120.662 120.400 0.012 0.000 2.117 237 D HA -0.105 4.535 4.640 0.001 0.000 0.198 237 D C 1.725 177.828 176.300 -0.329 0.000 0.982 237 D CA 1.440 55.468 54.000 0.047 0.000 0.828 237 D CB -0.271 40.703 40.800 0.291 0.000 0.967 237 D HN 0.345 nan 8.370 nan 0.000 0.464 238 A N 1.185 123.894 122.820 -0.184 0.000 1.978 238 A HA -0.110 4.210 4.320 0.001 0.000 0.220 238 A C 2.316 179.994 177.584 0.156 0.000 1.170 238 A CA 2.199 54.214 52.037 -0.037 0.000 0.636 238 A CB -0.653 18.461 19.000 0.191 0.000 0.810 238 A HN 0.238 nan 8.150 nan 0.000 0.448 239 A N -0.068 122.872 122.820 0.200 0.000 1.908 239 A HA -0.092 4.229 4.320 0.001 0.000 0.218 239 A C 2.169 179.852 177.584 0.164 0.000 1.181 239 A CA 1.575 53.755 52.037 0.238 0.000 0.627 239 A CB -0.614 18.517 19.000 0.217 0.000 0.818 239 A HN 0.497 nan 8.150 nan 0.000 0.445 240 L N -1.457 119.853 121.223 0.145 0.000 2.017 240 L HA -0.227 4.114 4.340 0.001 0.000 0.208 240 L C 2.572 179.577 176.870 0.225 0.000 1.073 240 L CA 1.865 56.795 54.840 0.150 0.000 0.745 240 L CB -1.035 41.189 42.059 0.274 0.000 0.894 240 L HN 0.570 nan 8.230 nan 0.000 0.432 241 H N -0.588 118.583 119.070 0.168 0.000 2.387 241 H HA -0.180 4.377 4.556 0.001 0.000 0.299 241 H C 2.376 177.654 175.328 -0.084 0.000 1.090 241 H CA 0.774 56.763 56.048 -0.098 0.000 1.332 241 H CB 0.159 29.790 29.762 -0.219 0.000 1.386 241 H HN 0.243 nan 8.280 nan 0.000 0.516 242 L N 0.858 122.197 121.223 0.193 0.000 2.046 242 L HA -0.181 4.160 4.340 0.001 0.000 0.208 242 L C 1.904 178.846 176.870 0.119 0.000 1.077 242 L CA 1.709 56.650 54.840 0.168 0.000 0.747 242 L CB -0.535 41.649 42.059 0.207 0.000 0.896 242 L HN 0.337 nan 8.230 nan 0.000 0.432 243 T N -0.430 114.186 114.554 0.104 0.000 2.684 243 T HA -0.141 4.210 4.350 0.001 0.000 0.267 243 T C 1.708 176.476 174.700 0.114 0.000 1.036 243 T CA 1.260 63.421 62.100 0.102 0.000 1.148 243 T CB -0.764 68.105 68.868 0.002 0.000 0.863 243 T HN 0.597 nan 8.240 nan 0.000 0.436 244 G N 1.842 110.661 108.800 0.030 0.000 2.421 244 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 244 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 244 G C 1.885 176.947 174.900 0.271 0.000 1.171 244 G CA 1.739 46.926 45.100 0.146 0.000 0.775 244 G HN 0.611 nan 8.290 nan 0.000 0.543 245 T N -0.908 113.738 114.554 0.154 0.000 2.788 245 T HA -0.141 4.210 4.350 0.001 0.000 0.268 245 T C 2.247 177.040 174.700 0.154 0.000 1.044 245 T CA 1.664 63.866 62.100 0.169 0.000 1.139 245 T CB -0.394 68.550 68.868 0.126 0.000 0.867 245 T HN 0.401 nan 8.240 nan 0.000 0.454 246 Q N 0.049 119.926 119.800 0.128 0.000 2.084 246 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 246 Q C 2.503 178.512 176.000 0.016 0.000 0.978 246 Q CA 1.620 57.456 55.803 0.055 0.000 0.844 246 Q CB -0.270 28.474 28.738 0.010 0.000 0.898 246 Q HN 0.733 nan 8.270 nan 0.000 0.426 247 H N -0.242 118.825 119.070 -0.005 0.000 2.357 247 H HA -0.061 4.496 4.556 0.001 0.000 0.301 247 H C 2.153 177.500 175.328 0.032 0.000 1.082 247 H CA 1.234 57.244 56.048 -0.063 0.000 1.342 247 H CB -0.009 29.610 29.762 -0.239 0.000 1.389 247 H HN 0.289 nan 8.280 nan 0.000 0.511 248 M N 0.316 120.103 119.600 0.311 0.000 2.108 248 M HA -0.188 4.292 4.480 0.001 0.000 0.261 248 M C 2.410 178.845 176.300 0.224 0.000 1.066 248 M CA 1.472 56.979 55.300 0.346 0.000 1.107 248 M CB -0.157 32.690 32.600 0.412 0.000 1.356 248 M HN 0.157 nan 8.290 nan 0.000 0.406 249 L N -0.428 120.878 121.223 0.139 0.000 2.044 249 L HA -0.201 4.140 4.340 0.001 0.000 0.205 249 L C 2.182 179.132 176.870 0.133 0.000 1.075 249 L CA 0.864 55.760 54.840 0.094 0.000 0.747 249 L CB -0.829 41.224 42.059 -0.010 0.000 0.903 249 L HN 0.315 nan 8.230 nan 0.000 0.435 250 N N 0.343 119.075 118.700 0.053 0.000 2.120 250 N HA -0.152 4.588 4.740 0.001 0.000 0.188 250 N C 1.940 177.468 175.510 0.031 0.000 1.024 250 N CA 1.285 54.343 53.050 0.015 0.000 0.852 250 N CB -0.383 38.052 38.487 -0.087 0.000 1.003 250 N HN 0.276 nan 8.380 nan 0.000 0.424 251 L N 0.457 121.692 121.223 0.019 0.000 2.093 251 L HA -0.077 4.263 4.340 0.001 0.000 0.208 251 L C 2.235 179.163 176.870 0.097 0.000 1.085 251 L CA 0.631 55.471 54.840 -0.000 0.000 0.755 251 L CB -0.356 41.601 42.059 -0.169 0.000 0.904 251 L HN 0.114 nan 8.230 nan 0.000 0.435 252 L N -0.153 121.174 121.223 0.174 0.000 2.005 252 L HA -0.192 4.149 4.340 0.001 0.000 0.207 252 L C 2.962 179.940 176.870 0.180 0.000 1.072 252 L CA 1.517 56.501 54.840 0.241 0.000 0.744 252 L CB -0.534 41.755 42.059 0.382 0.000 0.895 252 L HN 0.343 nan 8.230 nan 0.000 0.433 253 R N 0.382 121.000 120.500 0.196 0.000 2.075 253 R HA -0.130 4.210 4.340 0.001 0.000 0.232 253 R C 2.220 178.552 176.300 0.054 0.000 1.126 253 R CA 1.640 57.798 56.100 0.097 0.000 0.963 253 R CB -0.973 29.405 30.300 0.130 0.000 0.858 253 R HN 0.357 nan 8.270 nan 0.000 0.435 254 S N -0.102 115.634 115.700 0.060 0.000 2.528 254 S HA 0.000 4.471 4.470 0.001 0.000 0.244 254 S C 1.650 176.279 174.600 0.048 0.000 0.982 254 S CA 0.766 58.992 58.200 0.043 0.000 0.953 254 S CB -0.535 62.688 63.200 0.038 0.000 0.754 254 S HN 0.795 nan 8.310 nan 0.000 0.529 255 G N 0.596 109.431 108.800 0.058 0.000 2.189 255 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 255 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 255 G C 1.028 175.977 174.900 0.081 0.000 0.975 255 G CA 0.514 45.649 45.100 0.059 0.000 0.644 255 G HN 1.251 nan 8.290 nan 0.000 0.537 256 A N 0.026 122.906 122.820 0.101 0.000 1.873 256 A HA 0.158 4.478 4.320 0.001 0.000 0.215 256 A C 1.928 179.615 177.584 0.171 0.000 1.186 256 A CA 2.402 54.517 52.037 0.129 0.000 0.616 256 A CB -0.374 18.720 19.000 0.156 0.000 0.823 256 A HN 0.519 nan 8.150 nan 0.000 0.442 257 D N -1.234 119.291 120.400 0.208 0.000 2.137 257 D HA -0.013 4.628 4.640 0.001 0.000 0.202 257 D C -0.291 176.131 176.300 0.204 0.000 0.970 257 D CA 1.265 55.419 54.000 0.257 0.000 0.837 257 D CB 0.201 41.187 40.800 0.310 0.000 0.981 257 D HN 0.331 nan 8.370 nan 0.000 0.475 258 D N -1.955 118.547 120.400 0.170 0.000 2.354 258 D HA 0.159 4.800 4.640 0.001 0.000 0.230 258 D C -2.234 174.122 176.300 0.093 0.000 1.361 258 D CA -1.551 52.534 54.000 0.142 0.000 0.992 258 D CB 1.543 42.453 40.800 0.183 0.000 1.409 258 D HN -0.195 nan 8.370 nan 0.000 0.573 259 P HA -0.199 nan 4.420 nan 0.000 0.216 259 P C 1.129 178.437 177.300 0.013 0.000 1.157 259 P CA 1.216 64.340 63.100 0.039 0.000 0.880 259 P CB 0.345 32.066 31.700 0.034 0.000 0.791 260 E N -1.604 118.601 120.200 0.008 0.000 2.153 260 E HA -0.188 4.163 4.350 0.001 0.000 0.194 260 E C 1.881 178.456 176.600 -0.042 0.000 0.988 260 E CA 1.029 57.414 56.400 -0.024 0.000 0.811 260 E CB -0.310 29.370 29.700 -0.033 0.000 0.746 260 E HN -0.011 nan 8.360 nan 0.000 0.466 261 M N 0.153 119.749 119.600 -0.006 0.000 2.132 261 M HA -0.057 4.424 4.480 0.001 0.000 0.263 261 M C 2.268 178.519 176.300 -0.082 0.000 1.065 261 M CA 1.407 56.697 55.300 -0.018 0.000 1.122 261 M CB -0.993 31.667 32.600 0.100 0.000 1.365 261 M HN 0.218 nan 8.290 nan 0.000 0.411 262 A N 0.034 122.836 122.820 -0.029 0.000 1.883 262 A HA -0.197 4.124 4.320 0.001 0.000 0.217 262 A C 2.037 179.570 177.584 -0.085 0.000 1.186 262 A CA 1.829 53.841 52.037 -0.042 0.000 0.624 262 A CB -0.684 18.314 19.000 -0.002 0.000 0.822 262 A HN 0.587 nan 8.150 nan 0.000 0.444 263 E N -0.411 119.746 120.200 -0.071 0.000 2.012 263 E HA -0.212 4.139 4.350 0.001 0.000 0.197 263 E C 1.950 178.478 176.600 -0.120 0.000 1.007 263 E CA 1.403 57.757 56.400 -0.077 0.000 0.816 263 E CB -0.414 29.250 29.700 -0.060 0.000 0.762 263 E HN 0.629 nan 8.360 nan 0.000 0.451 264 I N 1.447 121.928 120.570 -0.147 0.000 2.113 264 I HA -0.378 3.793 4.170 0.001 0.000 0.242 264 I C 2.579 178.505 176.117 -0.318 0.000 1.057 264 I CA 1.507 62.688 61.300 -0.199 0.000 1.314 264 I CB -0.357 37.519 38.000 -0.207 0.000 1.022 264 I HN 0.134 nan 8.210 nan 0.000 0.408 265 A N -0.109 122.420 122.820 -0.485 0.000 1.892 265 A HA -0.332 3.989 4.320 0.001 0.000 0.218 265 A C 2.207 179.624 177.584 -0.279 0.000 1.188 265 A CA 2.363 53.989 52.037 -0.686 0.000 0.631 265 A CB -0.718 17.930 19.000 -0.588 0.000 0.822 265 A HN 0.487 nan 8.150 nan 0.000 0.447 266 E N 0.340 120.438 120.200 -0.170 0.000 2.051 266 E HA -0.229 4.121 4.350 0.001 0.000 0.192 266 E C 2.046 178.602 176.600 -0.074 0.000 0.991 266 E CA 1.749 58.095 56.400 -0.090 0.000 0.799 266 E CB -0.345 29.316 29.700 -0.065 0.000 0.748 266 E HN 0.814 nan 8.360 nan 0.000 0.449 267 E N -0.315 119.834 120.200 -0.085 0.000 2.204 267 E HA -0.174 4.177 4.350 0.001 0.000 0.195 267 E C 1.326 177.903 176.600 -0.038 0.000 0.990 267 E CA 1.407 57.772 56.400 -0.058 0.000 0.821 267 E CB -0.356 29.312 29.700 -0.054 0.000 0.750 267 E HN 0.478 nan 8.360 nan 0.000 0.477 268 C N -0.204 119.070 119.300 -0.044 0.000 2.780 268 C HA 0.433 4.894 4.460 0.001 0.000 0.287 268 C C 1.901 176.927 174.990 0.060 0.000 1.288 268 C CA -1.086 57.940 59.018 0.013 0.000 1.713 268 C CB -0.554 27.208 27.740 0.037 0.000 1.955 268 C HN 0.193 nan 8.230 nan 0.000 0.613 269 K N 1.535 121.958 120.400 0.038 0.000 2.015 269 K HA -0.329 3.992 4.320 0.001 0.000 0.220 269 K C 2.266 178.929 176.600 0.106 0.000 1.055 269 K CA 2.599 58.929 56.287 0.071 0.000 0.951 269 K CB -0.281 32.233 32.500 0.023 0.000 0.725 269 K HN 0.604 nan 8.250 nan 0.000 0.449 270 Q N 0.871 120.704 119.800 0.055 0.000 2.135 270 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 270 Q C 1.849 177.928 176.000 0.132 0.000 0.981 270 Q CA 2.067 57.904 55.803 0.056 0.000 0.856 270 Q CB -0.044 28.692 28.738 -0.003 0.000 0.902 270 Q HN 0.329 nan 8.270 nan 0.000 0.425 271 E N -1.025 119.240 120.200 0.108 0.000 2.058 271 E HA -0.220 4.130 4.350 0.001 0.000 0.194 271 E C 1.967 178.663 176.600 0.160 0.000 0.997 271 E CA 1.449 57.922 56.400 0.121 0.000 0.801 271 E CB -0.191 29.569 29.700 0.099 0.000 0.746 271 E HN 0.497 nan 8.360 nan 0.000 0.450 272 C N -0.010 119.401 119.300 0.185 0.000 2.432 272 C HA -0.153 4.307 4.460 0.001 0.000 0.277 272 C C 2.481 177.638 174.990 0.279 0.000 1.249 272 C CA 0.938 60.088 59.018 0.220 0.000 1.725 272 C CB -1.101 26.800 27.740 0.268 0.000 2.028 272 C HN 0.595 nan 8.230 nan 0.000 0.477 273 Y N 2.111 122.487 120.300 0.126 0.000 2.114 273 Y HA -0.242 4.308 4.550 0.001 0.000 0.282 273 Y C 2.188 178.153 175.900 0.108 0.000 1.165 273 Y CA 2.273 60.429 58.100 0.093 0.000 1.148 273 Y CB -0.524 37.944 38.460 0.014 0.000 0.972 273 Y HN 0.359 nan 8.280 nan 0.000 0.504 274 D N 0.270 120.853 120.400 0.306 0.000 2.117 274 D HA -0.153 4.488 4.640 0.001 0.000 0.197 274 D C 2.184 178.535 176.300 0.085 0.000 0.987 274 D CA 1.763 55.873 54.000 0.184 0.000 0.829 274 D CB -0.503 40.409 40.800 0.187 0.000 0.961 274 D HN 0.509 nan 8.370 nan 0.000 0.460 275 L N -1.021 120.256 121.223 0.090 0.000 2.012 275 L HA -0.111 4.230 4.340 0.001 0.000 0.210 275 L C 2.217 179.053 176.870 -0.056 0.000 1.073 275 L CA 1.546 56.397 54.840 0.019 0.000 0.748 275 L CB -1.621 40.421 42.059 -0.027 0.000 0.891 275 L HN -0.159 nan 8.230 nan 0.000 0.431 276 F N 0.434 120.325 119.950 -0.097 0.000 2.069 276 F HA -0.168 4.360 4.527 0.002 0.000 0.298 276 F C 2.484 178.208 175.800 -0.126 0.000 1.113 276 F CA 2.125 60.048 58.000 -0.129 0.000 1.214 276 F CB -0.651 38.230 39.000 -0.197 0.000 0.978 276 F HN -0.077 nan 8.300 nan 0.000 0.474 277 V N -0.417 119.486 119.914 -0.017 0.000 2.332 277 V HA -0.348 3.772 4.120 0.001 0.000 0.248 277 V C 2.265 178.393 176.094 0.057 0.000 1.055 277 V CA 2.080 64.348 62.300 -0.054 0.000 1.038 277 V CB -0.895 30.803 31.823 -0.208 0.000 0.651 277 V HN 0.298 nan 8.190 nan 0.000 0.450 278 Q N 0.734 120.557 119.800 0.039 0.000 2.096 278 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 278 Q C 2.160 178.189 176.000 0.049 0.000 0.982 278 Q CA 2.396 58.230 55.803 0.051 0.000 0.850 278 Q CB -0.719 28.047 28.738 0.048 0.000 0.901 278 Q HN 0.611 nan 8.270 nan 0.000 0.422 279 A N 0.085 122.914 122.820 0.015 0.000 1.902 279 A HA -0.025 4.295 4.320 0.001 0.000 0.217 279 A C 2.288 179.906 177.584 0.058 0.000 1.181 279 A CA 1.853 53.892 52.037 0.003 0.000 0.623 279 A CB -1.153 17.791 19.000 -0.094 0.000 0.818 279 A HN 0.518 nan 8.150 nan 0.000 0.443 280 A N -1.158 121.733 122.820 0.118 0.000 1.940 280 A HA -0.208 4.112 4.320 0.001 0.000 0.219 280 A C 2.147 179.810 177.584 0.132 0.000 1.176 280 A CA 2.138 54.271 52.037 0.160 0.000 0.631 280 A CB -0.468 18.729 19.000 0.328 0.000 0.814 280 A HN 0.490 nan 8.150 nan 0.000 0.446 281 Q N -0.074 119.810 119.800 0.141 0.000 2.079 281 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 281 Q C 2.158 178.215 176.000 0.094 0.000 0.974 281 Q CA 2.125 58.001 55.803 0.120 0.000 0.840 281 Q CB -0.454 28.352 28.738 0.114 0.000 0.898 281 Q HN 0.783 nan 8.270 nan 0.000 0.430 282 Q N -0.289 119.556 119.800 0.076 0.000 2.084 282 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 282 Q C 1.892 177.942 176.000 0.083 0.000 0.978 282 Q CA 1.354 57.196 55.803 0.064 0.000 0.844 282 Q CB -0.077 28.682 28.738 0.036 0.000 0.898 282 Q HN 0.391 nan 8.270 nan 0.000 0.426 283 E N 1.011 121.254 120.200 0.073 0.000 2.077 283 E HA -0.147 4.204 4.350 0.001 0.000 0.193 283 E C 1.903 178.615 176.600 0.186 0.000 0.989 283 E CA 0.855 57.312 56.400 0.095 0.000 0.800 283 E CB -0.095 29.645 29.700 0.066 0.000 0.746 283 E HN 0.266 nan 8.360 nan 0.000 0.452 284 K N 0.990 121.471 120.400 0.135 0.000 1.991 284 K HA -0.160 4.160 4.320 0.001 0.000 0.212 284 K C 1.779 178.469 176.600 0.150 0.000 1.049 284 K CA 1.335 57.698 56.287 0.127 0.000 0.932 284 K CB -0.462 32.086 32.500 0.080 0.000 0.717 284 K HN 0.085 nan 8.250 nan 0.000 0.441 285 D N -0.131 120.348 120.400 0.131 0.000 2.133 285 D HA -0.203 4.437 4.640 0.001 0.000 0.195 285 D C 1.604 177.997 176.300 0.154 0.000 0.997 285 D CA 0.921 54.993 54.000 0.120 0.000 0.840 285 D CB -0.427 40.427 40.800 0.091 0.000 0.947 285 D HN 0.343 nan 8.370 nan 0.000 0.452 286 W N 1.838 123.139 121.300 0.003 0.000 2.355 286 W HA -0.154 4.506 4.660 0.001 0.000 0.309 286 W C 2.468 179.040 176.519 0.089 0.000 1.206 286 W CA 2.451 59.789 57.345 -0.012 0.000 1.284 286 W CB -0.472 28.890 29.460 -0.163 0.000 1.145 286 W HN -0.025 nan 8.180 nan 0.000 0.502 287 A N 0.400 123.396 122.820 0.293 0.000 1.917 287 A HA -0.287 4.034 4.320 0.001 0.000 0.219 287 A C 1.720 179.379 177.584 0.124 0.000 1.182 287 A CA 2.332 54.509 52.037 0.233 0.000 0.633 287 A CB -1.180 18.030 19.000 0.350 0.000 0.819 287 A HN 0.358 nan 8.150 nan 0.000 0.448 288 D N -2.266 118.194 120.400 0.100 0.000 2.221 288 D HA -0.140 4.501 4.640 0.001 0.000 0.204 288 D C 1.541 177.877 176.300 0.060 0.000 0.982 288 D CA 1.416 55.468 54.000 0.086 0.000 0.857 288 D CB -0.234 40.617 40.800 0.085 0.000 0.934 288 D HN 0.668 nan 8.370 nan 0.000 0.475 289 Y N 0.706 120.910 120.300 -0.160 0.000 2.436 289 Y HA 0.046 4.597 4.550 0.001 0.000 0.288 289 Y C 1.847 177.575 175.900 -0.287 0.000 1.112 289 Y CA 0.270 58.252 58.100 -0.197 0.000 1.220 289 Y CB -0.023 38.312 38.460 -0.209 0.000 1.073 289 Y HN -0.125 nan 8.280 nan 0.000 0.552 290 L N -0.561 120.320 121.223 -0.571 0.000 2.275 290 L HA -0.070 4.271 4.340 0.001 0.000 0.215 290 L C 0.214 176.731 176.870 -0.589 0.000 1.119 290 L CA 1.935 56.301 54.840 -0.791 0.000 0.790 290 L CB -1.244 39.784 42.059 -1.718 0.000 0.919 290 L HN 0.271 nan 8.230 nan 0.000 0.443 291 F N 0.057 119.858 119.950 -0.248 0.000 2.735 291 F HA 0.265 4.793 4.527 0.002 0.000 0.304 291 F C 2.052 177.778 175.800 -0.124 0.000 1.119 291 F CA -0.339 57.593 58.000 -0.114 0.000 1.280 291 F CB -0.004 38.953 39.000 -0.072 0.000 0.994 291 F HN 0.028 nan 8.300 nan 0.000 0.520 292 R N 1.145 121.591 120.500 -0.090 0.000 2.066 292 R HA -0.081 4.260 4.340 0.001 0.000 0.224 292 R C 1.127 177.356 176.300 -0.119 0.000 1.122 292 R CA 2.100 58.132 56.100 -0.113 0.000 0.974 292 R CB -0.627 29.554 30.300 -0.197 0.000 0.871 292 R HN 0.315 nan 8.270 nan 0.000 0.435 293 D N 0.149 120.445 120.400 -0.174 0.000 2.336 293 D HA 0.153 4.793 4.640 0.001 0.000 0.229 293 D C 0.219 176.430 176.300 -0.149 0.000 1.061 293 D CA 0.641 54.545 54.000 -0.159 0.000 0.875 293 D CB 0.162 40.839 40.800 -0.205 0.000 0.904 293 D HN 0.468 nan 8.370 nan 0.000 0.525 294 G N -1.101 107.644 108.800 -0.091 0.000 2.301 294 G HA2 0.308 4.268 3.960 0.001 0.000 0.290 294 G HA3 0.308 4.268 3.960 0.001 0.000 0.290 294 G C -1.068 173.981 174.900 0.249 0.000 1.669 294 G CA -0.625 44.372 45.100 -0.172 0.000 0.945 294 G HN 0.134 nan 8.290 nan 0.000 0.710 295 S N 2.059 117.918 115.700 0.265 0.000 2.651 295 S HA 0.775 5.246 4.470 0.001 0.000 0.291 295 S C 0.536 175.445 174.600 0.515 0.000 1.141 295 S CA -0.762 57.762 58.200 0.541 0.000 1.027 295 S CB 1.919 65.240 63.200 0.201 0.000 1.043 295 S HN 0.822 nan 8.310 nan 0.000 0.530 296 M N 1.624 121.550 119.600 0.544 0.000 2.245 296 M HA 0.378 4.858 4.480 0.001 0.000 0.292 296 M C -0.905 175.464 176.300 0.114 0.000 1.176 296 M CA -0.705 54.748 55.300 0.255 0.000 1.035 296 M CB 0.405 33.058 32.600 0.087 0.000 1.440 296 M HN 0.459 nan 8.290 nan 0.000 0.494 297 I N 2.909 123.483 120.570 0.006 0.000 2.352 297 I HA 0.207 4.378 4.170 0.001 0.000 0.303 297 I C 1.097 177.157 176.117 -0.095 0.000 1.194 297 I CA 0.174 61.453 61.300 -0.035 0.000 1.518 297 I CB -1.699 36.272 38.000 -0.047 0.000 1.489 297 I HN 0.976 nan 8.210 nan 0.000 0.702 298 G N 3.983 112.746 108.800 -0.062 0.000 2.183 298 G HA2 -0.085 3.875 3.960 0.001 0.000 0.168 298 G HA3 -0.085 3.875 3.960 0.001 0.000 0.168 298 G C -0.522 174.379 174.900 0.002 0.000 1.008 298 G CA -0.427 44.621 45.100 -0.087 0.000 0.677 298 G HN 0.445 nan 8.290 nan 0.000 0.498 299 L N 0.790 122.021 121.223 0.013 0.000 2.556 299 L HA 0.786 5.127 4.340 0.001 0.000 0.257 299 L C -1.015 175.722 176.870 -0.222 0.000 0.955 299 L CA -0.431 54.423 54.840 0.023 0.000 0.850 299 L CB 1.969 44.139 42.059 0.185 0.000 1.398 299 L HN 0.680 nan 8.230 nan 0.000 0.412 300 N N 0.938 119.286 118.700 -0.587 0.000 3.106 300 N HA 0.410 5.151 4.740 0.001 0.000 0.253 300 N C -0.205 174.673 175.510 -1.054 0.000 1.506 300 N CA -0.447 51.975 53.050 -1.047 0.000 0.876 300 N CB 0.658 38.899 38.487 -0.411 0.000 1.452 300 N HN 0.381 nan 8.380 nan 0.000 0.542 301 K N -0.404 119.515 120.400 -0.802 0.000 2.103 301 K HA -0.136 4.185 4.320 0.001 0.000 0.207 301 K C 0.019 176.518 176.600 -0.169 0.000 1.048 301 K CA 1.645 57.729 56.287 -0.338 0.000 0.930 301 K CB -0.468 31.960 32.500 -0.119 0.000 0.716 301 K HN 0.602 nan 8.250 nan 0.000 0.444 302 D N 1.301 121.606 120.400 -0.160 0.000 2.137 302 D HA 0.011 4.652 4.640 0.001 0.000 0.202 302 D C 2.284 178.546 176.300 -0.063 0.000 0.970 302 D CA 0.826 54.776 54.000 -0.084 0.000 0.837 302 D CB -0.044 40.714 40.800 -0.069 0.000 0.981 302 D HN 0.219 nan 8.370 nan 0.000 0.475 303 I N 0.731 121.250 120.570 -0.086 0.000 2.142 303 I HA -0.232 3.939 4.170 0.001 0.000 0.240 303 I C 2.451 178.579 176.117 0.018 0.000 1.078 303 I CA 0.577 61.859 61.300 -0.031 0.000 1.343 303 I CB -0.307 37.681 38.000 -0.020 0.000 1.046 303 I HN -0.012 nan 8.210 nan 0.000 0.405 304 L N 1.146 122.371 121.223 0.003 0.000 2.042 304 L HA -0.257 4.084 4.340 0.001 0.000 0.210 304 L C 2.823 179.775 176.870 0.138 0.000 1.076 304 L CA 1.780 56.694 54.840 0.122 0.000 0.749 304 L CB -0.946 41.204 42.059 0.153 0.000 0.893 304 L HN 0.517 nan 8.230 nan 0.000 0.432 305 C N -1.101 118.230 119.300 0.052 0.000 2.425 305 C HA -0.165 4.295 4.460 0.001 0.000 0.277 305 C C 2.754 177.722 174.990 -0.036 0.000 1.280 305 C CA 0.612 59.636 59.018 0.010 0.000 1.744 305 C CB -0.724 27.009 27.740 -0.011 0.000 1.989 305 C HN 0.578 nan 8.230 nan 0.000 0.491 306 Q N -0.465 119.333 119.800 -0.003 0.000 2.084 306 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 306 Q C 1.941 177.973 176.000 0.054 0.000 0.978 306 Q CA 1.861 57.659 55.803 -0.008 0.000 0.844 306 Q CB -0.924 27.820 28.738 0.012 0.000 0.898 306 Q HN 0.920 nan 8.270 nan 0.000 0.426 307 Y N 1.177 121.472 120.300 -0.010 0.000 2.128 307 Y HA -0.229 4.321 4.550 0.001 0.000 0.284 307 Y C 2.274 178.230 175.900 0.092 0.000 1.154 307 Y CA 1.190 59.328 58.100 0.062 0.000 1.149 307 Y CB -0.418 38.069 38.460 0.045 0.000 0.976 307 Y HN -0.142 nan 8.280 nan 0.000 0.505 308 V N 0.542 120.440 119.914 -0.025 0.000 2.332 308 V HA -0.329 3.792 4.120 0.001 0.000 0.248 308 V C 2.179 178.129 176.094 -0.240 0.000 1.055 308 V CA 2.396 64.619 62.300 -0.129 0.000 1.038 308 V CB -0.625 31.165 31.823 -0.055 0.000 0.651 308 V HN 0.440 nan 8.190 nan 0.000 0.450 309 E N -1.193 118.792 120.200 -0.358 0.000 2.107 309 E HA -0.206 4.145 4.350 0.001 0.000 0.191 309 E C 2.059 178.567 176.600 -0.154 0.000 0.982 309 E CA 1.392 57.427 56.400 -0.607 0.000 0.809 309 E CB -0.242 28.945 29.700 -0.856 0.000 0.756 309 E HN 0.750 nan 8.360 nan 0.000 0.459 310 Y N 2.355 122.527 120.300 -0.212 0.000 2.036 310 Y HA -0.262 4.289 4.550 0.001 0.000 0.273 310 Y C 2.237 178.023 175.900 -0.190 0.000 1.135 310 Y CA 1.922 59.933 58.100 -0.148 0.000 1.106 310 Y CB -0.484 37.911 38.460 -0.110 0.000 0.976 310 Y HN 0.044 nan 8.280 nan 0.000 0.483 311 I N -0.627 119.645 120.570 -0.497 0.000 2.361 311 I HA -0.260 3.910 4.170 0.001 0.000 0.251 311 I C 1.721 177.649 176.117 -0.315 0.000 1.133 311 I CA 2.342 63.316 61.300 -0.544 0.000 1.413 311 I CB -0.945 36.737 38.000 -0.531 0.000 1.073 311 I HN 0.364 nan 8.210 nan 0.000 0.424 312 T N 2.200 116.653 114.554 -0.169 0.000 2.720 312 T HA -0.156 4.194 4.350 0.001 0.000 0.268 312 T C 1.717 176.352 174.700 -0.108 0.000 1.037 312 T CA 1.881 63.966 62.100 -0.025 0.000 1.144 312 T CB -0.437 68.543 68.868 0.187 0.000 0.864 312 T HN 0.435 nan 8.240 nan 0.000 0.444 313 N N 1.021 119.671 118.700 -0.083 0.000 2.069 313 N HA 0.007 4.747 4.740 0.001 0.000 0.191 313 N C 1.837 177.220 175.510 -0.211 0.000 1.031 313 N CA 1.024 54.007 53.050 -0.112 0.000 0.852 313 N CB -0.439 38.014 38.487 -0.055 0.000 1.018 313 N HN 0.395 nan 8.380 nan 0.000 0.423 314 I N 0.833 121.226 120.570 -0.296 0.000 2.226 314 I HA -0.219 3.952 4.170 0.001 0.000 0.245 314 I C 2.146 178.123 176.117 -0.234 0.000 1.100 314 I CA 0.821 61.953 61.300 -0.280 0.000 1.374 314 I CB -0.054 37.729 38.000 -0.361 0.000 1.057 314 I HN 0.039 nan 8.210 nan 0.000 0.413 315 R N 0.681 121.038 120.500 -0.238 0.000 2.073 315 R HA -0.102 4.239 4.340 0.001 0.000 0.234 315 R C 2.153 178.270 176.300 -0.304 0.000 1.134 315 R CA 1.552 57.533 56.100 -0.198 0.000 0.952 315 R CB -0.885 29.364 30.300 -0.085 0.000 0.850 315 R HN 0.422 nan 8.270 nan 0.000 0.433 316 M N 0.434 119.740 119.600 -0.489 0.000 2.229 316 M HA -0.127 4.354 4.480 0.001 0.000 0.264 316 M C 2.367 178.472 176.300 -0.324 0.000 1.063 316 M CA 1.481 56.402 55.300 -0.633 0.000 1.114 316 M CB -0.367 31.779 32.600 -0.756 0.000 1.387 316 M HN 0.169 nan 8.290 nan 0.000 0.420 317 Q N 0.751 120.412 119.800 -0.231 0.000 2.123 317 Q HA -0.085 4.256 4.340 0.001 0.000 0.199 317 Q C 2.119 178.041 176.000 -0.130 0.000 0.966 317 Q CA 1.373 57.086 55.803 -0.150 0.000 0.845 317 Q CB -0.035 28.631 28.738 -0.120 0.000 0.907 317 Q HN 0.539 nan 8.270 nan 0.000 0.439 318 A N 0.392 123.128 122.820 -0.140 0.000 2.131 318 A HA -0.121 4.200 4.320 0.001 0.000 0.220 318 A C 1.671 179.197 177.584 -0.098 0.000 1.158 318 A CA 1.560 53.530 52.037 -0.112 0.000 0.665 318 A CB -0.327 18.609 19.000 -0.106 0.000 0.795 318 A HN 0.386 nan 8.150 nan 0.000 0.460 319 V N -4.957 114.895 119.914 -0.104 0.000 3.085 319 V HA 0.612 4.732 4.120 0.001 0.000 0.345 319 V C 1.008 177.083 176.094 -0.032 0.000 1.397 319 V CA 0.320 62.587 62.300 -0.054 0.000 1.165 319 V CB -0.784 31.031 31.823 -0.013 0.000 1.153 319 V HN 1.395 nan 8.190 nan 0.000 0.495 320 G N 0.961 109.729 108.800 -0.053 0.000 2.153 320 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 320 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 320 G C -0.125 174.758 174.900 -0.027 0.000 0.994 320 G CA 0.644 45.724 45.100 -0.032 0.000 0.698 320 G HN 0.613 nan 8.290 nan 0.000 0.521 321 L N 0.189 121.373 121.223 -0.065 0.000 2.399 321 L HA 0.508 4.849 4.340 0.001 0.000 0.265 321 L C 0.316 177.174 176.870 -0.019 0.000 1.089 321 L CA -1.204 53.617 54.840 -0.031 0.000 0.802 321 L CB 0.598 42.606 42.059 -0.084 0.000 1.180 321 L HN -0.030 nan 8.230 nan 0.000 0.454 322 D N 1.250 121.690 120.400 0.068 0.000 2.344 322 D HA 0.303 4.944 4.640 0.001 0.000 0.244 322 D C -0.130 176.216 176.300 0.077 0.000 1.134 322 D CA -0.191 53.840 54.000 0.051 0.000 0.930 322 D CB 1.059 41.871 40.800 0.019 0.000 1.175 322 D HN 0.201 nan 8.370 nan 0.000 0.437 323 L N 2.635 123.869 121.223 0.019 0.000 2.367 323 L HA 0.178 4.519 4.340 0.001 0.000 0.275 323 L C -1.201 175.667 176.870 -0.004 0.000 1.129 323 L CA -1.214 53.614 54.840 -0.020 0.000 0.839 323 L CB 0.604 42.653 42.059 -0.017 0.000 1.133 323 L HN 0.229 nan 8.230 nan 0.000 0.453 324 P HA 0.113 nan 4.420 nan 0.000 0.238 324 P C -0.151 176.838 177.300 -0.519 0.000 1.183 324 P CA 0.629 63.491 63.100 -0.397 0.000 0.813 324 P CB 0.444 31.551 31.700 -0.988 0.000 0.944 325 F N -0.285 119.675 119.950 0.016 0.000 2.594 325 F HA 0.461 4.989 4.527 0.001 0.000 0.335 325 F C 0.971 176.785 175.800 0.023 0.000 1.058 325 F CA -1.410 56.602 58.000 0.020 0.000 0.981 325 F CB 0.350 39.355 39.000 0.008 0.000 1.289 325 F HN -0.331 nan 8.300 nan 0.000 0.490 326 Q N 0.721 120.681 119.800 0.267 0.000 2.337 326 Q HA 0.182 4.523 4.340 0.001 0.000 0.270 326 Q C -0.669 175.414 176.000 0.139 0.000 1.002 326 Q CA -0.055 55.838 55.803 0.151 0.000 0.888 326 Q CB 0.628 29.439 28.738 0.121 0.000 1.222 326 Q HN 0.710 nan 8.270 nan 0.000 0.400 327 T N 5.427 120.041 114.554 0.101 0.000 2.901 327 T HA 0.371 4.722 4.350 0.001 0.000 0.301 327 T C -0.362 174.399 174.700 0.101 0.000 1.012 327 T CA -0.168 61.989 62.100 0.096 0.000 1.135 327 T CB 0.303 69.210 68.868 0.065 0.000 0.936 327 T HN 0.730 nan 8.240 nan 0.000 0.539 328 R N 0.060 120.644 120.500 0.139 0.000 2.716 328 R HA 0.632 4.973 4.340 0.001 0.000 0.271 328 R C -0.777 175.618 176.300 0.158 0.000 1.028 328 R CA -1.067 55.102 56.100 0.115 0.000 0.883 328 R CB 0.817 31.165 30.300 0.081 0.000 1.250 328 R HN 0.575 nan 8.270 nan 0.000 0.465 329 S N 0.639 116.371 115.700 0.054 0.000 2.632 329 S HA 0.155 4.625 4.470 0.001 0.000 0.267 329 S C 0.114 174.528 174.600 -0.310 0.000 1.276 329 S CA -0.837 57.360 58.200 -0.004 0.000 0.998 329 S CB 0.762 63.956 63.200 -0.011 0.000 0.953 329 S HN 0.672 nan 8.310 nan 0.000 0.547 330 N N 2.290 120.620 118.700 -0.617 0.000 2.359 330 N HA 0.075 4.815 4.740 0.001 0.000 0.261 330 N C -1.463 173.746 175.510 -0.502 0.000 1.267 330 N CA -1.597 50.776 53.050 -1.127 0.000 0.864 330 N CB 0.483 38.588 38.487 -0.636 0.000 1.063 330 N HN 0.424 nan 8.380 nan 0.000 0.474 331 P HA 0.089 nan 4.420 nan 0.000 0.251 331 P C 0.121 177.314 177.300 -0.178 0.000 1.223 331 P CA 0.680 63.668 63.100 -0.187 0.000 0.796 331 P CB -0.065 31.581 31.700 -0.091 0.000 1.068 332 I N -4.891 115.488 120.570 -0.319 0.000 2.933 332 I HA 0.413 4.584 4.170 0.001 0.000 0.306 332 I C -2.320 173.400 176.117 -0.662 0.000 1.516 332 I CA -2.565 58.389 61.300 -0.576 0.000 0.819 332 I CB 1.540 38.989 38.000 -0.918 0.000 2.085 332 I HN -0.363 nan 8.210 nan 0.000 0.621 333 P HA -0.175 nan 4.420 nan 0.000 0.220 333 P C 1.515 178.767 177.300 -0.080 0.000 1.144 333 P CA 1.572 64.578 63.100 -0.156 0.000 0.800 333 P CB -0.237 31.428 31.700 -0.058 0.000 0.772 334 W N -0.549 120.771 121.300 0.034 0.000 2.421 334 W HA -0.043 4.618 4.660 0.001 0.000 0.270 334 W C 1.561 178.172 176.519 0.153 0.000 1.233 334 W CA 0.011 57.399 57.345 0.071 0.000 1.226 334 W CB -1.604 27.910 29.460 0.091 0.000 1.121 334 W HN -0.037 nan 8.180 nan 0.000 0.579 335 I N 2.431 122.897 120.570 -0.173 0.000 2.493 335 I HA -0.291 3.880 4.170 0.001 0.000 0.254 335 I C 2.021 178.226 176.117 0.148 0.000 1.160 335 I CA 1.359 62.655 61.300 -0.007 0.000 1.445 335 I CB -0.399 37.347 38.000 -0.423 0.000 1.086 335 I HN -0.137 nan 8.210 nan 0.000 0.433 336 N N 0.250 118.978 118.700 0.047 0.000 2.443 336 N HA -0.142 4.599 4.740 0.001 0.000 0.184 336 N C 1.551 177.017 175.510 -0.075 0.000 1.037 336 N CA 1.483 54.547 53.050 0.024 0.000 0.896 336 N CB -0.271 38.226 38.487 0.018 0.000 0.959 336 N HN 0.381 nan 8.380 nan 0.000 0.442 337 T N -0.953 113.508 114.554 -0.155 0.000 3.023 337 T HA -0.031 4.320 4.350 0.001 0.000 0.266 337 T C 1.106 175.306 174.700 -0.834 0.000 1.093 337 T CA 0.621 62.438 62.100 -0.471 0.000 1.129 337 T CB -0.065 68.462 68.868 -0.569 0.000 0.899 337 T HN 0.418 nan 8.240 nan 0.000 0.491 338 W N 0.433 121.525 121.300 -0.346 0.000 2.907 338 W HA 0.419 5.080 4.660 0.001 0.000 0.271 338 W C 0.450 176.650 176.519 -0.531 0.000 1.253 338 W CA -0.392 56.513 57.345 -0.734 0.000 1.501 338 W CB 0.084 28.427 29.460 -1.862 0.000 1.047 338 W HN 0.012 nan 8.180 nan 0.000 0.610 339 L N 2.387 123.563 121.223 -0.078 0.000 2.536 339 L HA 0.074 4.415 4.340 0.001 0.000 0.242 339 L C 1.626 178.487 176.870 -0.016 0.000 1.280 339 L CA -0.449 54.415 54.840 0.040 0.000 1.221 339 L CB -0.282 41.907 42.059 0.218 0.000 1.449 339 L HN -0.086 nan 8.230 nan 0.000 0.405 340 V N -1.950 117.907 119.914 -0.096 0.000 2.592 340 V HA -0.260 3.860 4.120 0.001 0.000 0.262 340 V C 1.272 177.344 176.094 -0.038 0.000 1.108 340 V CA 1.435 63.672 62.300 -0.104 0.000 1.121 340 V CB -1.204 30.529 31.823 -0.150 0.000 0.689 340 V HN 0.647 nan 8.190 nan 0.000 0.479 341 S N 0.000 115.706 115.700 0.011 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.236 58.200 0.059 0.000 1.107 341 S CB 0.000 63.258 63.200 0.097 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517