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 1mg3_1_I DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDCYHI FPTAPDTFFM HCRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.592 176.600 -0.013 0.000 1.382 5 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 6 A N 1.627 124.436 122.820 -0.019 0.000 2.260 6 A HA 0.525 4.845 4.320 0.000 0.000 0.312 6 A C -0.409 177.154 177.584 -0.034 0.000 1.321 6 A CA -0.209 51.814 52.037 -0.023 0.000 0.928 6 A CB 0.564 19.549 19.000 -0.026 0.000 1.158 6 A HN 0.217 nan 8.150 nan 0.000 0.542 7 E N 1.598 121.780 120.200 -0.030 0.000 2.171 7 E HA 0.414 4.765 4.350 0.000 0.000 0.271 7 E C -0.038 176.538 176.600 -0.039 0.000 0.916 7 E CA -0.556 55.823 56.400 -0.036 0.000 0.774 7 E CB 1.770 31.454 29.700 -0.027 0.000 1.128 7 E HN 0.742 nan 8.360 nan 0.000 0.403 8 T N -0.279 114.243 114.554 -0.054 0.000 2.909 8 T HA 0.031 4.381 4.350 0.000 0.000 0.289 8 T C 1.137 175.811 174.700 -0.042 0.000 1.005 8 T CA -0.511 61.556 62.100 -0.056 0.000 1.084 8 T CB 1.686 70.501 68.868 -0.089 0.000 0.975 8 T HN 0.581 nan 8.240 nan 0.000 0.509 9 Q N 1.612 121.393 119.800 -0.032 0.000 2.156 9 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 9 Q C 2.302 178.284 176.000 -0.029 0.000 0.995 9 Q CA 2.225 58.013 55.803 -0.025 0.000 0.877 9 Q CB -0.766 27.961 28.738 -0.019 0.000 0.920 9 Q HN 0.958 nan 8.270 nan 0.000 0.416 10 A N 0.393 123.190 122.820 -0.038 0.000 1.845 10 A HA -0.278 4.042 4.320 0.000 0.000 0.215 10 A C 1.947 179.508 177.584 -0.037 0.000 1.195 10 A CA 1.785 53.799 52.037 -0.038 0.000 0.616 10 A CB -0.790 18.181 19.000 -0.048 0.000 0.832 10 A HN 0.582 nan 8.150 nan 0.000 0.443 11 Q N -0.801 118.972 119.800 -0.045 0.000 2.077 11 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 11 Q C 2.136 178.118 176.000 -0.031 0.000 0.989 11 Q CA 1.869 57.647 55.803 -0.041 0.000 0.853 11 Q CB -0.268 28.441 28.738 -0.049 0.000 0.907 11 Q HN 0.835 nan 8.270 nan 0.000 0.418 12 E N -0.085 120.097 120.200 -0.029 0.000 2.058 12 E HA -0.190 4.160 4.350 0.000 0.000 0.194 12 E C 1.883 178.471 176.600 -0.019 0.000 0.997 12 E CA 1.614 58.001 56.400 -0.022 0.000 0.801 12 E CB 0.126 29.814 29.700 -0.019 0.000 0.746 12 E HN 0.286 nan 8.360 nan 0.000 0.450 13 T N 0.757 115.299 114.554 -0.020 0.000 2.746 13 T HA -0.176 4.174 4.350 0.000 0.000 0.267 13 T C 1.763 176.453 174.700 -0.017 0.000 1.039 13 T CA 1.498 63.587 62.100 -0.017 0.000 1.142 13 T CB -0.156 68.702 68.868 -0.018 0.000 0.866 13 T HN 0.284 nan 8.240 nan 0.000 0.444 14 Q N 0.171 119.958 119.800 -0.020 0.000 2.119 14 Q HA 0.003 4.344 4.340 0.000 0.000 0.201 14 Q C 2.710 178.700 176.000 -0.017 0.000 0.972 14 Q CA 1.284 57.075 55.803 -0.019 0.000 0.847 14 Q CB -0.345 28.379 28.738 -0.023 0.000 0.903 14 Q HN 0.569 nan 8.270 nan 0.000 0.433 15 G N 0.704 109.494 108.800 -0.018 0.000 2.421 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 15 G C 1.257 176.149 174.900 -0.013 0.000 1.143 15 G CA 0.240 45.330 45.100 -0.015 0.000 0.784 15 G HN 0.253 nan 8.290 nan 0.000 0.541 16 Q N 0.132 119.924 119.800 -0.012 0.000 2.123 16 Q HA 0.144 4.484 4.340 0.000 0.000 0.199 16 Q C 2.946 178.941 176.000 -0.010 0.000 0.966 16 Q CA 0.973 56.770 55.803 -0.010 0.000 0.845 16 Q CB -0.138 28.594 28.738 -0.010 0.000 0.907 16 Q HN 0.458 nan 8.270 nan 0.000 0.439 17 A N 1.254 124.068 122.820 -0.010 0.000 1.873 17 A HA -0.053 4.267 4.320 0.000 0.000 0.215 17 A C 2.309 179.888 177.584 -0.009 0.000 1.186 17 A CA 1.443 53.474 52.037 -0.010 0.000 0.616 17 A CB -0.750 18.244 19.000 -0.010 0.000 0.823 17 A HN 0.367 nan 8.150 nan 0.000 0.442 18 A N -0.153 122.661 122.820 -0.010 0.000 1.972 18 A HA 0.181 4.501 4.320 0.000 0.000 0.219 18 A C 2.435 180.014 177.584 -0.008 0.000 1.169 18 A CA 1.957 53.989 52.037 -0.009 0.000 0.635 18 A CB -0.875 18.118 19.000 -0.011 0.000 0.810 18 A HN 0.965 nan 8.150 nan 0.000 0.446 19 A N -0.092 122.723 122.820 -0.008 0.000 1.845 19 A HA -0.141 4.179 4.320 0.000 0.000 0.215 19 A C 2.186 179.766 177.584 -0.006 0.000 1.195 19 A CA 1.890 53.923 52.037 -0.007 0.000 0.616 19 A CB -0.456 18.540 19.000 -0.007 0.000 0.832 19 A HN 0.412 nan 8.150 nan 0.000 0.443 20 R N -0.108 120.389 120.500 -0.006 0.000 2.083 20 R HA -0.065 4.276 4.340 0.000 0.000 0.237 20 R C 2.418 178.715 176.300 -0.005 0.000 1.137 20 R CA 1.659 57.756 56.100 -0.005 0.000 0.951 20 R CB -0.967 29.330 30.300 -0.005 0.000 0.851 20 R HN 0.531 nan 8.270 nan 0.000 0.434 21 A N 0.523 123.340 122.820 -0.006 0.000 1.859 21 A HA -0.226 4.094 4.320 0.000 0.000 0.217 21 A C 2.351 179.932 177.584 -0.005 0.000 1.198 21 A CA 2.301 54.335 52.037 -0.005 0.000 0.629 21 A CB -1.280 17.717 19.000 -0.006 0.000 0.830 21 A HN 0.413 nan 8.150 nan 0.000 0.446 22 A N -0.426 122.391 122.820 -0.005 0.000 1.858 22 A HA 0.125 4.445 4.320 0.000 0.000 0.216 22 A C 2.585 180.166 177.584 -0.004 0.000 1.190 22 A CA 2.580 54.614 52.037 -0.005 0.000 0.617 22 A CB -1.296 17.700 19.000 -0.005 0.000 0.827 22 A HN 1.300 nan 8.150 nan 0.000 0.443 23 A N -0.113 122.705 122.820 -0.004 0.000 1.903 23 A HA -0.008 4.312 4.320 0.000 0.000 0.219 23 A C 2.541 180.123 177.584 -0.003 0.000 1.191 23 A CA 2.804 54.839 52.037 -0.004 0.000 0.638 23 A CB -1.193 17.805 19.000 -0.004 0.000 0.823 23 A HN 1.191 nan 8.150 nan 0.000 0.451 24 A N -0.322 122.496 122.820 -0.003 0.000 1.858 24 A HA -0.178 4.142 4.320 0.000 0.000 0.216 24 A C 1.746 179.329 177.584 -0.003 0.000 1.190 24 A CA 1.911 53.947 52.037 -0.003 0.000 0.617 24 A CB -0.760 18.239 19.000 -0.003 0.000 0.827 24 A HN 0.437 nan 8.150 nan 0.000 0.443 25 D N -0.462 119.936 120.400 -0.003 0.000 2.311 25 D HA -0.101 4.539 4.640 0.000 0.000 0.212 25 D C 1.684 177.982 176.300 -0.003 0.000 0.972 25 D CA 0.491 54.489 54.000 -0.003 0.000 0.887 25 D CB -0.112 40.687 40.800 -0.003 0.000 0.915 25 D HN 0.441 nan 8.370 nan 0.000 0.497 26 L N 0.084 121.306 121.223 -0.003 0.000 2.062 26 L HA 0.015 4.355 4.340 0.000 0.000 0.202 26 L C 2.059 178.928 176.870 -0.002 0.000 1.079 26 L CA 0.886 55.724 54.840 -0.003 0.000 0.755 26 L CB -0.386 41.671 42.059 -0.003 0.000 0.913 26 L HN -0.037 nan 8.230 nan 0.000 0.445 27 A N -0.368 122.450 122.820 -0.002 0.000 2.194 27 A HA -0.116 4.205 4.320 0.000 0.000 0.220 27 A C 1.827 179.410 177.584 -0.002 0.000 1.162 27 A CA 1.616 53.651 52.037 -0.002 0.000 0.674 27 A CB -0.592 18.407 19.000 -0.002 0.000 0.789 27 A HN 0.556 nan 8.150 nan 0.000 0.470 28 A N -2.143 120.675 122.820 -0.002 0.000 2.431 28 A HA 0.476 4.797 4.320 0.000 0.000 0.239 28 A C 1.488 179.071 177.584 -0.002 0.000 1.230 28 A CA 0.913 52.950 52.037 -0.002 0.000 0.928 28 A CB -0.530 18.469 19.000 -0.002 0.000 1.006 28 A HN 1.849 nan 8.150 nan 0.000 0.520 29 G N 0.186 108.985 108.800 -0.002 0.000 2.298 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.287 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.287 29 G C -0.327 174.572 174.900 -0.002 0.000 1.075 29 G CA 0.030 45.129 45.100 -0.002 0.000 0.960 29 G HN 0.401 nan 8.290 nan 0.000 0.502 30 Q N 0.652 120.451 119.800 -0.002 0.000 2.430 30 Q HA 0.289 4.629 4.340 0.000 0.000 0.245 30 Q C -0.147 175.852 176.000 -0.002 0.000 1.021 30 Q CA -0.538 55.264 55.803 -0.002 0.000 0.867 30 Q CB 1.092 29.828 28.738 -0.002 0.000 1.210 30 Q HN 0.444 nan 8.270 nan 0.000 0.487 31 D N 2.270 122.669 120.400 -0.002 0.000 2.531 31 D HA -0.048 4.593 4.640 0.000 0.000 0.239 31 D C -0.486 175.813 176.300 -0.002 0.000 1.144 31 D CA 0.658 54.657 54.000 -0.002 0.000 0.869 31 D CB 0.502 41.301 40.800 -0.002 0.000 1.160 31 D HN 0.139 nan 8.370 nan 0.000 0.484 32 D N 2.969 123.368 120.400 -0.002 0.000 2.358 32 D HA 0.042 4.682 4.640 0.000 0.000 0.258 32 D C 0.051 176.349 176.300 -0.003 0.000 1.223 32 D CA 0.420 54.418 54.000 -0.003 0.000 0.886 32 D CB 0.395 41.193 40.800 -0.003 0.000 1.120 32 D HN 0.339 nan 8.370 nan 0.000 0.482 33 E N 2.932 123.130 120.200 -0.003 0.000 2.683 33 E HA 0.242 4.592 4.350 0.000 0.000 0.224 33 E C -2.120 174.479 176.600 -0.003 0.000 1.046 33 E CA -1.593 54.806 56.400 -0.002 0.000 0.811 33 E CB 0.974 30.673 29.700 -0.002 0.000 1.296 33 E HN 0.191 nan 8.360 nan 0.000 0.421 34 P HA -0.076 nan 4.420 nan 0.000 0.266 34 P C -0.420 176.878 177.300 -0.003 0.000 1.186 34 P CA 0.465 63.563 63.100 -0.004 0.000 0.767 34 P CB 0.519 32.217 31.700 -0.004 0.000 0.820 35 R N 0.792 121.290 120.500 -0.004 0.000 2.741 35 R HA 0.540 4.880 4.340 0.000 0.000 0.274 35 R C -1.345 174.953 176.300 -0.004 0.000 1.029 35 R CA -1.006 55.092 56.100 -0.003 0.000 0.880 35 R CB 0.705 31.004 30.300 -0.002 0.000 1.264 35 R HN 0.187 nan 8.270 nan 0.000 0.465 36 I N 2.297 122.866 120.570 -0.003 0.000 2.304 36 I HA 0.169 4.339 4.170 0.000 0.000 0.291 36 I C 0.023 176.138 176.117 -0.004 0.000 1.018 36 I CA -1.006 60.291 61.300 -0.004 0.000 1.260 36 I CB 1.069 39.068 38.000 -0.002 0.000 1.390 36 I HN 0.312 nan 8.210 nan 0.000 0.475 37 L N 6.745 127.964 121.223 -0.007 0.000 2.468 37 L HA 0.223 4.563 4.340 0.000 0.000 0.253 37 L C 0.456 177.323 176.870 -0.005 0.000 1.237 37 L CA 0.388 55.224 54.840 -0.007 0.000 0.823 37 L CB -0.072 41.980 42.059 -0.011 0.000 1.124 37 L HN 0.561 nan 8.230 nan 0.000 0.504 38 E N -0.468 119.730 120.200 -0.003 0.000 2.317 38 E HA 0.626 4.976 4.350 0.000 0.000 0.270 38 E C -1.167 175.431 176.600 -0.004 0.000 0.885 38 E CA -1.049 55.352 56.400 0.001 0.000 0.760 38 E CB 2.000 31.704 29.700 0.007 0.000 1.227 38 E HN 0.648 nan 8.360 nan 0.000 0.434 39 A N 3.401 126.218 122.820 -0.005 0.000 2.354 39 A HA 0.429 4.749 4.320 0.000 0.000 0.269 39 A C -2.139 175.442 177.584 -0.006 0.000 1.109 39 A CA -1.241 50.788 52.037 -0.014 0.000 0.800 39 A CB -0.150 18.835 19.000 -0.024 0.000 1.045 39 A HN 0.325 nan 8.150 nan 0.000 0.489 40 P HA 0.130 nan 4.420 nan 0.000 0.266 40 P C 0.160 177.462 177.300 0.003 0.000 1.193 40 P CA 0.352 63.450 63.100 -0.004 0.000 0.770 40 P CB 0.353 32.047 31.700 -0.010 0.000 0.836 41 A N 5.487 128.314 122.820 0.012 0.000 2.587 41 A HA 0.150 4.470 4.320 0.000 0.000 0.235 41 A C -1.530 176.068 177.584 0.023 0.000 1.044 41 A CA -0.679 51.371 52.037 0.022 0.000 0.754 41 A CB -1.439 17.575 19.000 0.023 0.000 0.968 41 A HN 0.472 nan 8.150 nan 0.000 0.509 42 P HA 0.203 nan 4.420 nan 0.000 0.268 42 P C -1.000 176.323 177.300 0.040 0.000 1.204 42 P CA 0.163 63.290 63.100 0.045 0.000 0.768 42 P CB 0.847 32.595 31.700 0.079 0.000 0.842 43 D N 1.035 121.458 120.400 0.038 0.000 2.732 43 D HA 0.394 5.034 4.640 0.000 0.000 0.292 43 D C 0.949 177.281 176.300 0.053 0.000 1.135 43 D CA -0.897 53.126 54.000 0.038 0.000 1.071 43 D CB 0.065 40.882 40.800 0.029 0.000 1.457 43 D HN 0.177 nan 8.370 nan 0.000 0.547 44 A N -0.581 122.270 122.820 0.052 0.000 1.972 44 A HA -0.125 4.195 4.320 0.000 0.000 0.219 44 A C 1.762 179.406 177.584 0.100 0.000 1.169 44 A CA 1.025 53.102 52.037 0.066 0.000 0.635 44 A CB -0.517 18.514 19.000 0.052 0.000 0.810 44 A HN 0.347 nan 8.150 nan 0.000 0.446 45 R N -0.399 120.155 120.500 0.089 0.000 2.313 45 R HA 0.074 4.414 4.340 0.000 0.000 0.199 45 R C 0.700 177.070 176.300 0.116 0.000 0.958 45 R CA 0.089 56.266 56.100 0.129 0.000 1.047 45 R CB -0.823 29.528 30.300 0.085 0.000 0.955 45 R HN 0.568 nan 8.270 nan 0.000 0.481 46 R N 0.832 121.368 120.500 0.061 0.000 2.442 46 R HA 0.204 4.544 4.340 0.000 0.000 0.291 46 R C -0.768 175.504 176.300 -0.047 0.000 1.069 46 R CA 0.018 56.098 56.100 -0.032 0.000 1.022 46 R CB 0.811 31.093 30.300 -0.030 0.000 0.976 46 R HN -0.115 nan 8.270 nan 0.000 0.443 47 V N 5.996 125.775 119.914 -0.224 0.000 2.789 47 V HA 0.474 4.595 4.120 0.000 0.000 0.311 47 V C -1.732 174.167 176.094 -0.326 0.000 1.073 47 V CA -0.720 61.411 62.300 -0.281 0.000 0.921 47 V CB 1.697 33.070 31.823 -0.750 0.000 1.009 47 V HN 0.782 nan 8.190 nan 0.000 0.426 48 Y N 4.268 124.485 120.300 -0.138 0.000 2.341 48 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 48 Y C 0.099 175.965 175.900 -0.058 0.000 1.014 48 Y CA -0.713 57.347 58.100 -0.068 0.000 1.111 48 Y CB 2.101 40.542 38.460 -0.032 0.000 1.194 48 Y HN 0.412 nan 8.280 nan 0.000 0.462 49 V N 4.067 124.048 119.914 0.111 0.000 2.409 49 V HA 0.364 4.484 4.120 0.000 0.000 0.291 49 V C -0.848 175.357 176.094 0.185 0.000 1.020 49 V CA -1.076 61.274 62.300 0.083 0.000 0.848 49 V CB 1.472 33.271 31.823 -0.041 0.000 0.990 49 V HN 0.731 nan 8.190 nan 0.000 0.430 50 N N 2.615 121.400 118.700 0.142 0.000 2.400 50 N HA 0.452 5.192 4.740 0.000 0.000 0.288 50 N C -1.020 174.547 175.510 0.094 0.000 1.024 50 N CA -0.551 52.583 53.050 0.140 0.000 0.894 50 N CB 1.569 40.121 38.487 0.108 0.000 1.173 50 N HN 0.710 nan 8.380 nan 0.000 0.487 51 D N 2.343 122.810 120.400 0.111 0.000 2.473 51 D HA 0.339 4.979 4.640 0.000 0.000 0.226 51 D C -2.109 174.187 176.300 -0.006 0.000 1.089 51 D CA -2.261 51.762 54.000 0.039 0.000 0.883 51 D CB 1.280 42.150 40.800 0.117 0.000 1.029 51 D HN 0.256 nan 8.370 nan 0.000 0.517 52 P HA 0.075 nan 4.420 nan 0.000 0.239 52 P C 0.138 177.382 177.300 -0.093 0.000 1.184 52 P CA 0.524 63.567 63.100 -0.095 0.000 0.760 52 P CB 0.004 31.616 31.700 -0.147 0.000 0.884 53 A N 0.128 122.881 122.820 -0.112 0.000 2.596 53 A HA -0.262 4.058 4.320 0.000 0.000 0.300 53 A C 0.288 177.851 177.584 -0.035 0.000 1.495 53 A CA 1.044 53.054 52.037 -0.045 0.000 0.769 53 A CB -2.722 16.374 19.000 0.161 0.000 1.047 53 A HN 0.502 nan 8.150 nan 0.000 0.436 54 H N -3.030 116.030 119.070 -0.017 0.000 2.713 54 H HA -0.169 4.387 4.556 0.000 0.000 0.311 54 H C 1.188 176.515 175.328 -0.001 0.000 1.175 54 H CA 1.744 57.768 56.048 -0.039 0.000 1.143 54 H CB -2.109 27.634 29.762 -0.031 0.000 1.434 54 H HN 2.373 nan 8.280 nan 0.000 0.418 55 A N -2.185 120.671 122.820 0.060 0.000 2.846 55 A HA -0.044 4.276 4.320 0.000 0.000 0.287 55 A C 1.232 178.983 177.584 0.277 0.000 1.469 55 A CA 1.400 53.518 52.037 0.135 0.000 0.757 55 A CB -1.649 17.436 19.000 0.142 0.000 1.033 55 A HN 1.605 nan 8.150 nan 0.000 0.516 56 A N -0.701 122.238 122.820 0.199 0.000 2.267 56 A HA 0.801 5.121 4.320 0.000 0.000 0.271 56 A C 1.684 179.422 177.584 0.258 0.000 1.131 56 A CA 0.600 52.737 52.037 0.166 0.000 0.818 56 A CB -0.117 18.948 19.000 0.108 0.000 1.118 56 A HN 1.996 nan 8.150 nan 0.000 0.501 57 A N -0.988 121.910 122.820 0.130 0.000 1.970 57 A HA 0.356 4.676 4.320 0.000 0.000 0.216 57 A C 0.915 178.617 177.584 0.196 0.000 1.170 57 A CA 1.541 53.655 52.037 0.129 0.000 0.645 57 A CB -0.876 18.127 19.000 0.005 0.000 0.816 57 A HN 1.805 nan 8.150 nan 0.000 0.447 58 V N -1.956 118.045 119.914 0.146 0.000 2.680 58 V HA 0.771 4.891 4.120 0.000 0.000 0.309 58 V C -0.408 175.756 176.094 0.117 0.000 1.052 58 V CA -0.043 62.333 62.300 0.127 0.000 0.908 58 V CB 1.147 33.027 31.823 0.095 0.000 1.001 58 V HN 0.420 nan 8.190 nan 0.000 0.431 59 T N 1.868 116.475 114.554 0.087 0.000 2.888 59 T HA 0.806 5.156 4.350 0.000 0.000 0.288 59 T C -0.778 173.935 174.700 0.021 0.000 1.063 59 T CA -0.833 61.304 62.100 0.062 0.000 1.010 59 T CB 2.171 71.060 68.868 0.035 0.000 1.214 59 T HN 0.858 nan 8.240 nan 0.000 0.533 60 Q N -0.115 119.685 119.800 -0.001 0.000 2.379 60 Q HA 0.489 4.829 4.340 0.000 0.000 0.278 60 Q C -1.536 174.412 176.000 -0.087 0.000 1.068 60 Q CA -0.823 54.908 55.803 -0.120 0.000 0.816 60 Q CB 3.127 31.697 28.738 -0.279 0.000 1.387 60 Q HN 0.743 nan 8.270 nan 0.000 0.413 61 Q N 1.772 121.462 119.800 -0.183 0.000 2.353 61 Q HA 0.540 4.881 4.340 0.000 0.000 0.268 61 Q C -1.673 174.209 176.000 -0.196 0.000 1.045 61 Q CA -0.539 55.251 55.803 -0.022 0.000 0.811 61 Q CB 1.155 29.921 28.738 0.047 0.000 1.305 61 Q HN 0.490 nan 8.270 nan 0.000 0.447 62 F N 1.935 121.854 119.950 -0.051 0.000 2.436 62 F HA 0.423 4.950 4.527 0.000 0.000 0.340 62 F C -0.235 175.470 175.800 -0.158 0.000 1.113 62 F CA -0.852 57.087 58.000 -0.102 0.000 1.022 62 F CB 1.730 40.661 39.000 -0.115 0.000 1.128 62 F HN 0.197 nan 8.300 nan 0.000 0.466 63 V N 5.230 125.096 119.914 -0.080 0.000 2.383 63 V HA 0.436 4.556 4.120 0.000 0.000 0.275 63 V C 0.072 176.025 176.094 -0.236 0.000 1.036 63 V CA -0.546 61.556 62.300 -0.331 0.000 0.889 63 V CB 0.916 32.531 31.823 -0.346 0.000 0.985 63 V HN 0.560 nan 8.190 nan 0.000 0.459 64 I N 3.334 123.729 120.570 -0.292 0.000 2.569 64 I HA 0.403 4.573 4.170 0.000 0.000 0.296 64 I C -0.657 175.352 176.117 -0.180 0.000 1.028 64 I CA -0.639 60.544 61.300 -0.194 0.000 1.082 64 I CB 2.371 40.263 38.000 -0.180 0.000 1.264 64 I HN 0.509 nan 8.210 nan 0.000 0.429 65 D N 4.225 124.560 120.400 -0.109 0.000 2.411 65 D HA 0.199 4.839 4.640 0.000 0.000 0.225 65 D C 1.155 177.443 176.300 -0.021 0.000 1.156 65 D CA -0.292 53.672 54.000 -0.060 0.000 0.874 65 D CB 1.517 42.291 40.800 -0.044 0.000 1.034 65 D HN 0.693 nan 8.370 nan 0.000 0.502 66 G N 3.471 112.290 108.800 0.031 0.000 2.462 66 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 66 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 66 G C 1.277 176.238 174.900 0.101 0.000 1.121 66 G CA 0.797 45.984 45.100 0.145 0.000 0.758 66 G HN 0.525 nan 8.290 nan 0.000 0.559 67 E N 1.052 121.289 120.200 0.061 0.000 2.051 67 E HA 0.048 4.398 4.350 0.000 0.000 0.192 67 E C 2.557 179.163 176.600 0.010 0.000 0.991 67 E CA 1.632 58.050 56.400 0.031 0.000 0.799 67 E CB -0.507 29.206 29.700 0.021 0.000 0.748 67 E HN 0.282 nan 8.360 nan 0.000 0.449 68 A N -0.757 122.063 122.820 -0.000 0.000 2.044 68 A HA 0.381 4.701 4.320 0.000 0.000 0.213 68 A C 1.651 179.221 177.584 -0.023 0.000 1.169 68 A CA 0.836 52.865 52.037 -0.014 0.000 0.724 68 A CB -0.420 18.569 19.000 -0.018 0.000 0.840 68 A HN 0.577 nan 8.150 nan 0.000 0.463 69 G N -0.626 108.160 108.800 -0.025 0.000 2.248 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.263 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.263 69 G C -0.012 174.853 174.900 -0.058 0.000 1.082 69 G CA 0.432 45.505 45.100 -0.045 0.000 0.863 69 G HN 0.789 nan 8.290 nan 0.000 0.495 70 R N -0.508 119.960 120.500 -0.054 0.000 2.686 70 R HA 0.630 4.970 4.340 0.000 0.000 0.286 70 R C -0.205 176.061 176.300 -0.058 0.000 0.969 70 R CA -0.796 55.272 56.100 -0.052 0.000 0.898 70 R CB 1.783 32.059 30.300 -0.040 0.000 1.183 70 R HN 0.130 nan 8.270 nan 0.000 0.456 71 V N 6.599 126.486 119.914 -0.045 0.000 2.432 71 V HA 0.136 4.256 4.120 0.000 0.000 0.271 71 V C 1.268 177.339 176.094 -0.039 0.000 1.046 71 V CA -0.107 62.175 62.300 -0.029 0.000 0.945 71 V CB 1.007 32.847 31.823 0.029 0.000 0.992 71 V HN 0.761 nan 8.190 nan 0.000 0.471 72 I N 1.805 122.336 120.570 -0.063 0.000 3.956 72 I HA 0.699 4.869 4.170 0.000 0.000 0.333 72 I C 0.704 176.779 176.117 -0.070 0.000 1.302 72 I CA 0.217 61.478 61.300 -0.064 0.000 1.122 72 I CB 0.349 38.305 38.000 -0.073 0.000 1.013 72 I HN 0.640 nan 8.210 nan 0.000 0.405 73 G N 0.990 109.741 108.800 -0.081 0.000 2.328 73 G HA2 0.559 4.519 3.960 0.000 0.000 0.295 73 G HA3 0.559 4.519 3.960 0.000 0.000 0.295 73 G C -1.609 173.211 174.900 -0.134 0.000 1.413 73 G CA -0.795 44.246 45.100 -0.098 0.000 0.817 73 G HN 0.059 nan 8.290 nan 0.000 0.546 74 M N -0.221 119.273 119.600 -0.178 0.000 2.578 74 M HA 0.608 5.088 4.480 0.000 0.000 0.276 74 M C -1.454 174.684 176.300 -0.271 0.000 1.245 74 M CA -0.647 54.488 55.300 -0.275 0.000 0.871 74 M CB 3.055 35.430 32.600 -0.375 0.000 1.722 74 M HN 0.390 nan 8.290 nan 0.000 0.473 75 I N 1.238 121.624 120.570 -0.305 0.000 2.548 75 I HA 0.257 4.428 4.170 0.000 0.000 0.287 75 I C -1.222 174.769 176.117 -0.209 0.000 1.103 75 I CA -0.769 60.330 61.300 -0.335 0.000 1.049 75 I CB 2.191 39.871 38.000 -0.534 0.000 1.232 75 I HN 0.577 nan 8.210 nan 0.000 0.429 76 D N 4.187 124.512 120.400 -0.125 0.000 2.344 76 D HA 0.564 5.204 4.640 0.000 0.000 0.244 76 D C 0.233 176.613 176.300 0.135 0.000 1.134 76 D CA 0.267 54.257 54.000 -0.016 0.000 0.930 76 D CB 1.938 42.745 40.800 0.011 0.000 1.175 76 D HN 0.730 nan 8.370 nan 0.000 0.437 77 G N -1.511 107.358 108.800 0.116 0.000 2.684 77 G HA2 0.559 4.519 3.960 0.000 0.000 0.290 77 G HA3 0.559 4.519 3.960 0.000 0.000 0.290 77 G C -0.031 174.905 174.900 0.060 0.000 1.425 77 G CA -0.425 44.730 45.100 0.090 0.000 0.822 77 G HN 0.452 nan 8.290 nan 0.000 0.482 78 G N -0.824 107.982 108.800 0.009 0.000 2.928 78 G HA2 0.432 4.392 3.960 0.000 0.000 0.163 78 G HA3 0.432 4.392 3.960 0.000 0.000 0.163 78 G C -0.623 174.367 174.900 0.149 0.000 1.573 78 G CA -0.537 44.630 45.100 0.111 0.000 1.084 78 G HN 0.595 nan 8.290 nan 0.000 0.569 79 F N 0.513 120.473 119.950 0.017 0.000 2.444 79 F HA 0.432 4.959 4.527 0.000 0.000 0.360 79 F C 0.367 176.146 175.800 -0.035 0.000 1.106 79 F CA -1.447 56.577 58.000 0.040 0.000 1.170 79 F CB 0.417 39.523 39.000 0.177 0.000 1.113 79 F HN 0.110 nan 8.300 nan 0.000 0.521 80 L N 6.025 127.008 121.223 -0.399 0.000 3.742 80 L HA -0.197 4.143 4.340 0.000 0.000 0.431 80 L C -2.080 174.601 176.870 -0.315 0.000 1.220 80 L CA 0.107 54.660 54.840 -0.479 0.000 0.863 80 L CB -2.314 39.235 42.059 -0.849 0.000 1.751 80 L HN 0.479 nan 8.230 nan 0.000 0.922 81 P HA 0.029 nan 4.420 nan 0.000 0.269 81 P C -0.053 177.144 177.300 -0.171 0.000 1.209 81 P CA 0.021 62.959 63.100 -0.270 0.000 0.776 81 P CB 0.627 32.092 31.700 -0.392 0.000 0.876 82 N N 3.286 121.900 118.700 -0.144 0.000 2.437 82 N HA 0.296 5.036 4.740 0.000 0.000 0.259 82 N C -2.238 173.273 175.510 0.003 0.000 0.983 82 N CA -1.333 51.680 53.050 -0.061 0.000 0.937 82 N CB 1.359 39.818 38.487 -0.047 0.000 1.122 82 N HN 0.372 nan 8.380 nan 0.000 0.499 83 P HA 0.298 nan 4.420 nan 0.000 0.284 83 P C -0.676 176.596 177.300 -0.048 0.000 1.258 83 P CA -0.476 62.646 63.100 0.038 0.000 0.824 83 P CB 1.718 33.438 31.700 0.034 0.000 1.038 84 V N -0.936 118.947 119.914 -0.052 0.000 3.114 84 V HA 0.763 4.883 4.120 0.000 0.000 0.308 84 V C -1.068 174.920 176.094 -0.177 0.000 1.168 84 V CA -1.021 61.214 62.300 -0.107 0.000 1.015 84 V CB 2.024 33.837 31.823 -0.017 0.000 1.050 84 V HN 0.282 nan 8.190 nan 0.000 0.433 85 V N 1.616 121.388 119.914 -0.236 0.000 2.668 85 V HA 0.813 4.933 4.120 0.000 0.000 0.304 85 V C 0.555 176.458 176.094 -0.319 0.000 1.071 85 V CA -0.168 61.928 62.300 -0.340 0.000 0.894 85 V CB 1.479 33.041 31.823 -0.435 0.000 1.008 85 V HN 1.558 nan 8.190 nan 0.000 0.425 86 A N 2.253 124.762 122.820 -0.518 0.000 2.511 86 A HA 0.269 4.589 4.320 0.000 0.000 0.242 86 A C 1.047 178.471 177.584 -0.266 0.000 1.069 86 A CA 0.020 51.726 52.037 -0.552 0.000 0.763 86 A CB 0.061 18.457 19.000 -1.006 0.000 1.001 86 A HN 0.893 nan 8.150 nan 0.000 0.498 87 D N 1.024 121.330 120.400 -0.156 0.000 2.178 87 D HA -0.135 4.505 4.640 0.000 0.000 0.202 87 D C 1.112 177.376 176.300 -0.061 0.000 0.974 87 D CA 1.844 55.799 54.000 -0.075 0.000 0.841 87 D CB -0.054 40.725 40.800 -0.034 0.000 0.953 87 D HN 0.825 nan 8.370 nan 0.000 0.478 88 D N -1.117 119.239 120.400 -0.074 0.000 2.349 88 D HA 0.090 4.731 4.640 0.000 0.000 0.224 88 D C 1.450 177.728 176.300 -0.036 0.000 1.029 88 D CA 0.808 54.785 54.000 -0.038 0.000 0.879 88 D CB -0.294 40.495 40.800 -0.019 0.000 0.906 88 D HN 0.135 nan 8.370 nan 0.000 0.528 89 G N 0.236 108.992 108.800 -0.075 0.000 2.153 89 G HA2 -0.369 3.591 3.960 0.000 0.000 0.252 89 G HA3 -0.369 3.591 3.960 0.000 0.000 0.252 89 G C 1.166 176.056 174.900 -0.016 0.000 0.994 89 G CA 0.893 45.971 45.100 -0.037 0.000 0.698 89 G HN 0.691 nan 8.290 nan 0.000 0.521 90 S N -0.851 114.822 115.700 -0.045 0.000 2.489 90 S HA 0.494 4.964 4.470 0.000 0.000 0.228 90 S C 0.649 175.377 174.600 0.213 0.000 0.995 90 S CA 1.235 59.486 58.200 0.085 0.000 0.934 90 S CB -0.262 63.030 63.200 0.154 0.000 0.771 90 S HN 2.000 nan 8.310 nan 0.000 0.522 91 F N -0.579 119.396 119.950 0.042 0.000 2.878 91 F HA 0.688 5.215 4.527 0.000 0.000 0.322 91 F C -1.590 174.225 175.800 0.025 0.000 1.154 91 F CA -2.068 55.959 58.000 0.044 0.000 0.896 91 F CB 0.580 39.595 39.000 0.025 0.000 1.313 91 F HN 0.100 nan 8.300 nan 0.000 0.451 92 I N 0.100 120.891 120.570 0.369 0.000 3.145 92 I HA 1.081 5.251 4.170 0.000 0.000 0.313 92 I C -0.839 175.503 176.117 0.375 0.000 1.122 92 I CA -1.223 60.192 61.300 0.191 0.000 0.987 92 I CB 1.892 39.921 38.000 0.049 0.000 1.236 92 I HN 1.346 nan 8.210 nan 0.000 0.453 93 A N 1.472 124.429 122.820 0.229 0.000 2.566 93 A HA 0.787 5.107 4.320 0.000 0.000 0.290 93 A C -1.560 176.112 177.584 0.147 0.000 1.071 93 A CA -0.461 51.663 52.037 0.144 0.000 0.658 93 A CB 1.356 20.430 19.000 0.122 0.000 1.285 93 A HN 1.203 nan 8.150 nan 0.000 0.427 94 H N -1.335 117.792 119.070 0.094 0.000 3.017 94 H HA 0.818 5.374 4.556 0.000 0.000 0.346 94 H C -0.734 174.528 175.328 -0.111 0.000 1.286 94 H CA -0.710 55.346 56.048 0.014 0.000 1.120 94 H CB 1.847 31.640 29.762 0.052 0.000 1.860 94 H HN 1.338 nan 8.280 nan 0.000 0.542 95 A N 1.938 124.743 122.820 -0.025 0.000 2.267 95 A HA 0.483 4.803 4.320 0.000 0.000 0.315 95 A C -0.349 176.963 177.584 -0.454 0.000 1.297 95 A CA -0.321 51.568 52.037 -0.246 0.000 0.865 95 A CB 1.093 19.960 19.000 -0.221 0.000 1.165 95 A HN 0.640 nan 8.150 nan 0.000 0.513 96 S N 1.260 116.504 115.700 -0.760 0.000 2.689 96 S HA 0.871 5.341 4.470 0.000 0.000 0.306 96 S C -0.307 173.949 174.600 -0.574 0.000 1.104 96 S CA -0.282 57.446 58.200 -0.788 0.000 0.973 96 S CB 1.640 64.240 63.200 -1.000 0.000 1.121 96 S HN 0.699 nan 8.310 nan 0.000 0.523 97 T N 1.627 116.065 114.554 -0.194 0.000 2.921 97 T HA 0.626 4.976 4.350 0.000 0.000 0.297 97 T C -0.802 173.919 174.700 0.034 0.000 1.013 97 T CA -0.510 61.563 62.100 -0.046 0.000 0.990 97 T CB 1.208 70.059 68.868 -0.028 0.000 1.023 97 T HN 0.850 nan 8.240 nan 0.000 0.447 98 V N 0.373 120.224 119.914 -0.103 0.000 3.126 98 V HA 0.944 5.064 4.120 0.000 0.000 0.314 98 V C -1.524 174.243 176.094 -0.545 0.000 1.138 98 V CA -1.141 61.076 62.300 -0.138 0.000 1.034 98 V CB 1.825 33.641 31.823 -0.012 0.000 1.075 98 V HN 0.740 nan 8.190 nan 0.000 0.442 99 F N -0.294 119.656 119.950 -0.000 0.000 2.599 99 F HA 0.604 5.131 4.527 0.000 0.000 0.311 99 F C 1.462 177.243 175.800 -0.032 0.000 1.076 99 F CA -0.032 57.952 58.000 -0.028 0.000 0.937 99 F CB 2.468 41.431 39.000 -0.061 0.000 1.282 99 F HN 0.685 nan 8.300 nan 0.000 0.460 100 S N 0.498 116.287 115.700 0.148 0.000 2.402 100 S HA 0.020 4.490 4.470 0.000 0.000 0.229 100 S C 0.841 175.477 174.600 0.059 0.000 1.021 100 S CA 0.850 59.090 58.200 0.067 0.000 0.974 100 S CB -0.084 63.141 63.200 0.043 0.000 0.800 100 S HN 0.480 nan 8.310 nan 0.000 0.484 101 R N 0.820 121.363 120.500 0.071 0.000 2.564 101 R HA 0.493 4.833 4.340 0.000 0.000 0.282 101 R C -0.155 176.147 176.300 0.004 0.000 1.573 101 R CA -0.283 55.831 56.100 0.024 0.000 1.588 101 R CB -0.356 29.943 30.300 -0.000 0.000 1.154 101 R HN 0.317 nan 8.270 nan 0.000 0.606 102 I N 0.521 121.108 120.570 0.029 0.000 4.875 102 I HA -0.480 3.690 4.170 0.000 0.000 0.039 102 I C 1.124 177.211 176.117 -0.049 0.000 0.634 102 I CA 2.607 63.909 61.300 0.003 0.000 0.354 102 I CB -1.304 36.671 38.000 -0.041 0.000 0.404 102 I HN 0.513 nan 8.210 nan 0.000 0.151 103 A N 0.796 123.480 122.820 -0.226 0.000 2.571 103 A HA 0.626 4.946 4.320 0.000 0.000 0.274 103 A C 0.677 177.826 177.584 -0.725 0.000 1.196 103 A CA 0.433 52.117 52.037 -0.589 0.000 0.957 103 A CB 0.131 18.840 19.000 -0.485 0.000 1.150 103 A HN 0.494 nan 8.150 nan 0.000 0.539 104 R N -0.969 119.302 120.500 -0.383 0.000 2.808 104 R HA 0.598 4.938 4.340 0.000 0.000 0.272 104 R C 0.237 176.515 176.300 -0.038 0.000 0.995 104 R CA 0.394 56.347 56.100 -0.245 0.000 0.917 104 R CB 1.455 31.663 30.300 -0.153 0.000 1.217 104 R HN 1.095 nan 8.270 nan 0.000 0.471 105 G N 1.480 110.296 108.800 0.026 0.000 2.610 105 G HA2 -0.207 3.753 3.960 0.000 0.000 0.304 105 G HA3 -0.207 3.753 3.960 0.000 0.000 0.304 105 G C -1.060 173.949 174.900 0.182 0.000 1.309 105 G CA -0.331 44.823 45.100 0.090 0.000 0.906 105 G HN 0.763 nan 8.290 nan 0.000 0.521 106 E N 0.098 120.365 120.200 0.111 0.000 2.529 106 E HA 0.179 4.530 4.350 0.000 0.000 0.259 106 E C 0.893 177.532 176.600 0.065 0.000 0.966 106 E CA 0.091 56.536 56.400 0.076 0.000 0.937 106 E CB 0.330 30.044 29.700 0.023 0.000 0.923 106 E HN 0.536 nan 8.360 nan 0.000 0.468 107 R N 2.686 123.184 120.500 -0.004 0.000 2.486 107 R HA 0.338 4.678 4.340 0.000 0.000 0.286 107 R C -1.162 175.004 176.300 -0.223 0.000 0.999 107 R CA -0.247 55.690 56.100 -0.271 0.000 0.993 107 R CB 1.514 31.666 30.300 -0.247 0.000 1.084 107 R HN 0.462 nan 8.270 nan 0.000 0.487 108 T N 2.788 117.167 114.554 -0.293 0.000 3.031 108 T HA 0.211 4.561 4.350 0.000 0.000 0.305 108 T C -1.563 173.102 174.700 -0.060 0.000 0.985 108 T CA -0.807 61.205 62.100 -0.147 0.000 1.008 108 T CB 1.425 70.216 68.868 -0.128 0.000 1.005 108 T HN 0.452 nan 8.240 nan 0.000 0.444 109 D N 2.794 123.160 120.400 -0.057 0.000 2.168 109 D HA 0.589 5.229 4.640 0.000 0.000 0.246 109 D C -0.456 175.865 176.300 0.035 0.000 1.050 109 D CA 0.028 53.984 54.000 -0.073 0.000 0.857 109 D CB 1.177 41.855 40.800 -0.204 0.000 1.169 109 D HN 0.575 nan 8.370 nan 0.000 0.453 110 Y N -1.360 118.842 120.300 -0.164 0.000 2.655 110 Y HA 0.722 5.272 4.550 0.000 0.000 0.336 110 Y C -1.567 174.291 175.900 -0.070 0.000 1.154 110 Y CA -1.343 56.692 58.100 -0.107 0.000 1.055 110 Y CB 0.698 39.116 38.460 -0.070 0.000 1.295 110 Y HN 0.067 nan 8.280 nan 0.000 0.465 111 V N 1.683 121.586 119.914 -0.018 0.000 2.588 111 V HA 0.461 4.581 4.120 0.000 0.000 0.304 111 V C -0.676 175.427 176.094 0.015 0.000 1.042 111 V CA -0.810 61.459 62.300 -0.051 0.000 0.877 111 V CB 1.559 33.383 31.823 0.001 0.000 0.996 111 V HN 0.833 nan 8.190 nan 0.000 0.425 112 E N 2.467 122.644 120.200 -0.039 0.000 2.244 112 E HA 0.768 5.118 4.350 0.000 0.000 0.266 112 E C -1.555 174.691 176.600 -0.590 0.000 0.914 112 E CA -0.738 55.481 56.400 -0.300 0.000 0.794 112 E CB 2.895 32.380 29.700 -0.357 0.000 1.210 112 E HN 0.417 nan 8.360 nan 0.000 0.414 113 V N 2.444 121.905 119.914 -0.755 0.000 2.656 113 V HA 0.497 4.617 4.120 0.000 0.000 0.307 113 V C -1.106 174.520 176.094 -0.781 0.000 1.051 113 V CA -0.783 61.158 62.300 -0.599 0.000 0.893 113 V CB 1.077 32.655 31.823 -0.408 0.000 0.999 113 V HN 0.500 nan 8.190 nan 0.000 0.426 114 F N 1.256 121.206 119.950 0.001 0.000 2.551 114 F HA 0.441 4.968 4.527 0.000 0.000 0.316 114 F C 0.190 176.034 175.800 0.074 0.000 1.089 114 F CA -0.865 57.145 58.000 0.016 0.000 0.915 114 F CB 1.358 40.355 39.000 -0.005 0.000 1.186 114 F HN 0.499 nan 8.300 nan 0.000 0.456 115 D N 4.333 124.875 120.400 0.237 0.000 2.425 115 D HA 0.069 4.710 4.640 0.000 0.000 0.247 115 D C -1.726 174.689 176.300 0.191 0.000 1.147 115 D CA -1.456 52.651 54.000 0.178 0.000 0.879 115 D CB 1.748 42.619 40.800 0.119 0.000 1.179 115 D HN 0.234 nan 8.370 nan 0.000 0.456 116 P HA -0.042 nan 4.420 nan 0.000 0.242 116 P C 1.037 178.398 177.300 0.103 0.000 1.197 116 P CA 0.233 63.430 63.100 0.162 0.000 0.765 116 P CB 0.619 32.417 31.700 0.164 0.000 0.936 117 V N -0.062 119.902 119.914 0.084 0.000 3.013 117 V HA -0.028 4.092 4.120 0.000 0.000 0.238 117 V C 2.504 178.622 176.094 0.040 0.000 1.161 117 V CA 1.969 64.300 62.300 0.052 0.000 1.170 117 V CB -0.914 30.937 31.823 0.047 0.000 0.917 117 V HN 0.212 nan 8.190 nan 0.000 0.478 118 T N -2.605 111.981 114.554 0.054 0.000 3.081 118 T HA 0.088 4.438 4.350 0.000 0.000 0.250 118 T C 1.155 175.883 174.700 0.047 0.000 1.100 118 T CA 0.003 62.130 62.100 0.044 0.000 1.038 118 T CB 0.125 69.023 68.868 0.050 0.000 0.962 118 T HN 0.088 nan 8.240 nan 0.000 0.516 119 L N -0.522 120.738 121.223 0.062 0.000 4.269 119 L HA -0.125 4.215 4.340 0.000 0.000 0.431 119 L C 0.070 176.996 176.870 0.094 0.000 1.139 119 L CA 0.325 55.189 54.840 0.040 0.000 0.982 119 L CB -1.879 40.155 42.059 -0.041 0.000 1.915 119 L HN 0.395 nan 8.230 nan 0.000 1.015 120 L N 1.575 122.881 121.223 0.138 0.000 2.395 120 L HA 0.441 4.781 4.340 0.000 0.000 0.269 120 L C -1.559 175.471 176.870 0.267 0.000 1.133 120 L CA -1.548 53.389 54.840 0.161 0.000 0.812 120 L CB 0.245 42.359 42.059 0.093 0.000 1.125 120 L HN -0.111 nan 8.230 nan 0.000 0.452 121 P HA 0.174 nan 4.420 nan 0.000 0.279 121 P C -0.199 177.087 177.300 -0.024 0.000 1.239 121 P CA -0.231 62.925 63.100 0.094 0.000 0.789 121 P CB 0.880 32.628 31.700 0.080 0.000 0.933 122 T N -1.297 113.179 114.554 -0.130 0.000 3.043 122 T HA 0.574 4.924 4.350 0.000 0.000 0.272 122 T C 0.278 174.900 174.700 -0.130 0.000 0.990 122 T CA -0.165 61.877 62.100 -0.097 0.000 0.897 122 T CB 0.063 68.880 68.868 -0.085 0.000 1.111 122 T HN 0.619 nan 8.240 nan 0.000 0.529 123 A N 0.733 123.444 122.820 -0.182 0.000 2.565 123 A HA 0.566 4.886 4.320 0.000 0.000 0.298 123 A C -2.036 175.464 177.584 -0.140 0.000 1.062 123 A CA -0.646 51.303 52.037 -0.147 0.000 0.723 123 A CB 1.250 20.153 19.000 -0.161 0.000 1.282 123 A HN 0.140 nan 8.150 nan 0.000 0.400 124 D N 2.984 123.347 120.400 -0.062 0.000 2.404 124 D HA 0.454 5.095 4.640 0.000 0.000 0.267 124 D C -1.134 175.185 176.300 0.031 0.000 1.194 124 D CA -0.003 53.999 54.000 0.004 0.000 0.910 124 D CB 0.521 41.314 40.800 -0.011 0.000 1.090 124 D HN 0.417 nan 8.370 nan 0.000 0.511 125 I N 2.639 123.242 120.570 0.055 0.000 2.297 125 I HA 0.187 4.357 4.170 0.000 0.000 0.291 125 I C 0.877 177.055 176.117 0.102 0.000 1.033 125 I CA -0.537 60.804 61.300 0.070 0.000 1.253 125 I CB 1.224 39.268 38.000 0.073 0.000 1.396 125 I HN 0.204 nan 8.210 nan 0.000 0.476 126 E N 6.549 126.792 120.200 0.073 0.000 2.390 126 E HA 0.347 4.697 4.350 0.000 0.000 0.261 126 E C -1.126 175.464 176.600 -0.016 0.000 1.076 126 E CA -0.396 56.032 56.400 0.045 0.000 0.905 126 E CB 0.797 30.493 29.700 -0.006 0.000 0.984 126 E HN 0.505 nan 8.360 nan 0.000 0.427 127 L N 5.517 126.678 121.223 -0.103 0.000 2.319 127 L HA 0.404 4.744 4.340 0.000 0.000 0.281 127 L C -2.209 174.442 176.870 -0.365 0.000 1.005 127 L CA -2.429 52.239 54.840 -0.286 0.000 0.828 127 L CB 1.572 43.472 42.059 -0.265 0.000 1.227 127 L HN 0.480 nan 8.230 nan 0.000 0.415 128 P HA -0.045 nan 4.420 nan 0.000 0.266 128 P C -0.474 176.673 177.300 -0.255 0.000 1.193 128 P CA 0.133 62.998 63.100 -0.391 0.000 0.770 128 P CB 0.277 31.683 31.700 -0.490 0.000 0.836 129 D N 1.260 121.574 120.400 -0.142 0.000 2.702 129 D HA -0.250 4.390 4.640 0.000 0.000 0.233 129 D C 0.009 176.271 176.300 -0.064 0.000 1.164 129 D CA 1.457 55.410 54.000 -0.079 0.000 0.638 129 D CB -1.703 39.068 40.800 -0.049 0.000 1.041 129 D HN 0.713 nan 8.370 nan 0.000 0.422 130 A N -0.499 122.268 122.820 -0.088 0.000 1.897 130 A HA -0.161 4.159 4.320 0.000 0.000 0.251 130 A C -0.600 176.966 177.584 -0.030 0.000 1.288 130 A CA 0.818 52.810 52.037 -0.074 0.000 0.747 130 A CB -0.551 18.426 19.000 -0.040 0.000 1.182 130 A HN 0.364 nan 8.150 nan 0.000 0.292 131 P HA -0.004 nan 4.420 nan 0.000 0.252 131 P C 0.534 177.889 177.300 0.092 0.000 1.218 131 P CA 0.065 63.215 63.100 0.085 0.000 0.807 131 P CB 0.222 32.074 31.700 0.254 0.000 1.072 132 R N 0.442 120.881 120.500 -0.102 0.000 2.697 132 R HA 0.028 4.368 4.340 0.000 0.000 0.265 132 R C -0.055 176.337 176.300 0.154 0.000 1.009 132 R CA 0.234 56.279 56.100 -0.092 0.000 1.099 132 R CB -0.144 30.042 30.300 -0.191 0.000 0.965 132 R HN 0.104 nan 8.270 nan 0.000 0.428 133 F N 4.121 124.088 119.950 0.027 0.000 2.361 133 F HA 0.250 4.777 4.527 0.000 0.000 0.364 133 F C -0.423 175.374 175.800 -0.004 0.000 1.120 133 F CA -1.267 56.779 58.000 0.077 0.000 1.102 133 F CB 0.317 39.427 39.000 0.182 0.000 1.183 133 F HN 0.256 nan 8.300 nan 0.000 0.476 134 L N 8.120 129.279 121.223 -0.107 0.000 2.342 134 L HA 0.522 4.862 4.340 0.000 0.000 0.285 134 L C -0.173 176.302 176.870 -0.658 0.000 1.095 134 L CA -0.481 54.160 54.840 -0.332 0.000 0.843 134 L CB 0.485 42.513 42.059 -0.050 0.000 1.201 134 L HN 0.527 nan 8.230 nan 0.000 0.445 135 V N 2.332 121.770 119.914 -0.793 0.000 3.232 135 V HA 0.698 4.818 4.120 0.000 0.000 0.303 135 V C 0.251 175.990 176.094 -0.593 0.000 1.311 135 V CA -0.414 61.404 62.300 -0.804 0.000 1.061 135 V CB 2.269 33.304 31.823 -1.313 0.000 1.085 135 V HN 0.681 nan 8.190 nan 0.000 0.447 136 G N 1.367 109.912 108.800 -0.425 0.000 2.474 136 G HA2 0.302 4.262 3.960 0.000 0.000 0.233 136 G HA3 0.302 4.262 3.960 0.000 0.000 0.233 136 G C 0.111 174.865 174.900 -0.243 0.000 1.278 136 G CA 0.520 45.548 45.100 -0.120 0.000 0.861 136 G HN 1.052 nan 8.290 nan 0.000 0.567 137 T N 2.422 117.056 114.554 0.133 0.000 2.765 137 T HA 0.129 4.479 4.350 0.000 0.000 0.284 137 T C -0.796 174.117 174.700 0.356 0.000 0.946 137 T CA 0.757 62.950 62.100 0.155 0.000 1.185 137 T CB -0.207 68.793 68.868 0.219 0.000 0.887 137 T HN 0.288 nan 8.240 nan 0.000 0.532 138 Y N 4.120 124.438 120.300 0.029 0.000 2.388 138 Y HA 0.329 4.880 4.550 0.000 0.000 0.328 138 Y C -1.759 174.082 175.900 -0.098 0.000 0.963 138 Y CA -3.534 54.472 58.100 -0.157 0.000 1.240 138 Y CB 1.077 39.420 38.460 -0.195 0.000 1.118 138 Y HN 0.443 nan 8.280 nan 0.000 0.484 139 P HA -0.219 nan 4.420 nan 0.000 0.220 139 P C 0.212 177.239 177.300 -0.455 0.000 1.155 139 P CA 2.136 65.081 63.100 -0.259 0.000 0.880 139 P CB 0.086 31.580 31.700 -0.344 0.000 0.790 140 W N -2.173 119.211 121.300 0.140 0.000 3.221 140 W HA 0.265 4.925 4.660 0.000 0.000 0.436 140 W C 1.253 177.768 176.519 -0.007 0.000 0.913 140 W CA -0.196 57.192 57.345 0.073 0.000 2.004 140 W CB -0.369 29.124 29.460 0.055 0.000 1.007 140 W HN -0.085 nan 8.180 nan 0.000 0.838 141 M N -0.201 119.478 119.600 0.131 0.000 2.333 141 M HA 0.210 4.690 4.480 0.000 0.000 0.257 141 M C -0.179 176.223 176.300 0.169 0.000 1.078 141 M CA 0.820 56.205 55.300 0.141 0.000 1.005 141 M CB 0.002 32.719 32.600 0.195 0.000 1.444 141 M HN -0.305 nan 8.290 nan 0.000 0.496 142 T N -0.078 114.537 114.554 0.102 0.000 3.335 142 T HA 0.452 4.802 4.350 0.000 0.000 0.321 142 T C -0.603 174.131 174.700 0.056 0.000 0.960 142 T CA -0.441 61.726 62.100 0.113 0.000 1.034 142 T CB 1.881 70.803 68.868 0.090 0.000 1.040 142 T HN -0.076 nan 8.240 nan 0.000 0.454 143 S N 2.284 118.045 115.700 0.102 0.000 2.570 143 S HA 0.767 5.237 4.470 0.000 0.000 0.286 143 S C -1.089 173.619 174.600 0.180 0.000 1.099 143 S CA -0.832 57.469 58.200 0.168 0.000 0.913 143 S CB 1.439 64.870 63.200 0.384 0.000 1.085 143 S HN 0.410 nan 8.310 nan 0.000 0.480 144 L N 2.489 123.843 121.223 0.219 0.000 2.325 144 L HA 0.519 4.859 4.340 0.000 0.000 0.279 144 L C 1.040 178.062 176.870 0.254 0.000 1.054 144 L CA -0.159 54.810 54.840 0.215 0.000 0.804 144 L CB 1.110 43.279 42.059 0.182 0.000 1.200 144 L HN 0.915 nan 8.230 nan 0.000 0.436 145 T N -0.011 114.680 114.554 0.229 0.000 2.828 145 T HA 0.256 4.606 4.350 0.000 0.000 0.290 145 T C -1.871 172.945 174.700 0.192 0.000 1.019 145 T CA -1.366 60.872 62.100 0.229 0.000 1.031 145 T CB 0.563 69.554 68.868 0.205 0.000 1.001 145 T HN 0.441 nan 8.240 nan 0.000 0.531 146 P HA -0.150 nan 4.420 nan 0.000 0.217 146 P C 1.057 178.419 177.300 0.104 0.000 1.151 146 P CA 1.461 64.637 63.100 0.128 0.000 0.849 146 P CB -0.104 31.663 31.700 0.111 0.000 0.787 147 D N -2.341 118.124 120.400 0.108 0.000 2.317 147 D HA 0.047 4.687 4.640 0.000 0.000 0.211 147 D C 1.489 177.873 176.300 0.141 0.000 0.966 147 D CA 1.009 55.070 54.000 0.102 0.000 0.876 147 D CB -1.057 39.794 40.800 0.085 0.000 0.927 147 D HN 0.239 nan 8.370 nan 0.000 0.519 148 G N 0.385 109.292 108.800 0.177 0.000 2.176 148 G HA2 -0.360 3.600 3.960 0.000 0.000 0.253 148 G HA3 -0.360 3.600 3.960 0.000 0.000 0.253 148 G C 0.969 176.045 174.900 0.293 0.000 0.979 148 G CA 0.400 45.675 45.100 0.292 0.000 0.641 148 G HN 0.458 nan 8.290 nan 0.000 0.530 149 K N 0.033 120.537 120.400 0.173 0.000 2.444 149 K HA 0.205 4.525 4.320 0.000 0.000 0.193 149 K C 0.334 176.993 176.600 0.097 0.000 1.024 149 K CA 0.916 57.266 56.287 0.104 0.000 1.077 149 K CB 0.395 32.941 32.500 0.076 0.000 0.833 149 K HN 0.341 nan 8.250 nan 0.000 0.517 150 T N 0.927 115.565 114.554 0.140 0.000 2.916 150 T HA 0.380 4.730 4.350 0.000 0.000 0.298 150 T C -1.490 173.301 174.700 0.152 0.000 1.031 150 T CA -0.686 61.496 62.100 0.137 0.000 0.993 150 T CB 2.042 71.013 68.868 0.173 0.000 1.045 150 T HN 0.023 nan 8.240 nan 0.000 0.454 151 L N 4.015 125.313 121.223 0.125 0.000 2.333 151 L HA 0.735 5.075 4.340 0.000 0.000 0.280 151 L C -1.634 175.290 176.870 0.091 0.000 1.004 151 L CA -0.852 54.070 54.840 0.136 0.000 0.820 151 L CB 0.727 42.878 42.059 0.154 0.000 1.247 151 L HN 0.575 nan 8.230 nan 0.000 0.416 152 L N 5.645 126.894 121.223 0.043 0.000 2.341 152 L HA 0.593 4.934 4.340 0.000 0.000 0.278 152 L C -0.856 175.998 176.870 -0.026 0.000 1.005 152 L CA -0.657 54.104 54.840 -0.133 0.000 0.818 152 L CB 1.628 43.511 42.059 -0.292 0.000 1.259 152 L HN 0.564 nan 8.230 nan 0.000 0.418 153 F N 1.044 120.955 119.950 -0.065 0.000 2.588 153 F HA 0.601 5.128 4.527 0.000 0.000 0.314 153 F C -0.969 174.853 175.800 0.037 0.000 1.069 153 F CA -1.294 56.710 58.000 0.006 0.000 0.931 153 F CB 0.901 39.921 39.000 0.033 0.000 1.260 153 F HN 0.275 nan 8.300 nan 0.000 0.465 154 Y N 2.117 122.545 120.300 0.215 0.000 2.316 154 Y HA 0.490 5.040 4.550 0.000 0.000 0.324 154 Y C -0.572 175.484 175.900 0.260 0.000 1.267 154 Y CA -0.582 57.586 58.100 0.114 0.000 1.311 154 Y CB 1.286 39.808 38.460 0.103 0.000 1.267 154 Y HN 0.861 nan 8.280 nan 0.000 0.516 155 Q N 4.871 124.144 119.800 -0.879 0.000 2.285 155 Q HA 0.231 4.571 4.340 0.000 0.000 0.269 155 Q C -1.270 174.129 176.000 -1.003 0.000 1.030 155 Q CA -0.554 54.916 55.803 -0.556 0.000 0.788 155 Q CB 1.258 29.874 28.738 -0.203 0.000 1.266 155 Q HN 0.829 nan 8.270 nan 0.000 0.438 156 F N 2.052 121.519 119.950 -0.804 0.000 2.243 156 F HA 0.339 4.866 4.527 0.000 0.000 0.287 156 F C 0.562 176.229 175.800 -0.223 0.000 1.067 156 F CA 0.512 58.145 58.000 -0.611 0.000 1.304 156 F CB 0.748 39.231 39.000 -0.861 0.000 1.087 156 F HN 0.464 nan 8.300 nan 0.000 0.513 157 S N 0.925 116.590 115.700 -0.058 0.000 2.537 157 S HA 0.398 4.868 4.470 0.000 0.000 0.301 157 S C -1.669 172.903 174.600 -0.046 0.000 1.092 157 S CA -1.475 56.677 58.200 -0.081 0.000 1.048 157 S CB 1.295 64.558 63.200 0.106 0.000 1.053 157 S HN 0.123 nan 8.310 nan 0.000 0.501 158 P HA 0.286 nan 4.420 nan 0.000 0.241 158 P C -0.217 176.995 177.300 -0.147 0.000 1.191 158 P CA 0.209 63.260 63.100 -0.081 0.000 0.771 158 P CB 0.168 31.844 31.700 -0.040 0.000 0.929 159 A N 0.500 123.218 122.820 -0.171 0.000 2.604 159 A HA 0.606 4.926 4.320 0.000 0.000 0.295 159 A C -3.032 174.419 177.584 -0.221 0.000 1.067 159 A CA -1.661 50.264 52.037 -0.188 0.000 0.683 159 A CB 0.827 19.758 19.000 -0.114 0.000 1.281 159 A HN -0.198 nan 8.150 nan 0.000 0.407 160 P HA 0.371 nan 4.420 nan 0.000 0.262 160 P C -0.209 176.982 177.300 -0.183 0.000 1.182 160 P CA 0.860 63.835 63.100 -0.208 0.000 0.761 160 P CB 0.881 32.522 31.700 -0.099 0.000 0.795 161 A N 2.816 125.468 122.820 -0.280 0.000 2.586 161 A HA 0.613 4.933 4.320 0.000 0.000 0.291 161 A C -1.354 176.079 177.584 -0.250 0.000 1.062 161 A CA -0.471 51.447 52.037 -0.198 0.000 0.666 161 A CB 1.658 20.559 19.000 -0.166 0.000 1.281 161 A HN 0.472 nan 8.150 nan 0.000 0.421 162 V N 0.173 119.943 119.914 -0.239 0.000 2.686 162 V HA 0.860 4.980 4.120 0.000 0.000 0.306 162 V C 0.109 175.849 176.094 -0.590 0.000 1.065 162 V CA 0.435 62.499 62.300 -0.394 0.000 0.894 162 V CB 1.533 33.139 31.823 -0.362 0.000 1.004 162 V HN 1.996 nan 8.190 nan 0.000 0.424 163 G N 4.398 112.529 108.800 -1.115 0.000 2.372 163 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 163 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 163 G C -0.708 173.731 174.900 -0.768 0.000 1.177 163 G CA -0.502 43.932 45.100 -1.111 0.000 0.842 163 G HN 1.118 nan 8.290 nan 0.000 0.503 164 V N 2.732 122.326 119.914 -0.534 0.000 2.350 164 V HA 0.307 4.427 4.120 0.000 0.000 0.276 164 V C -0.089 175.850 176.094 -0.259 0.000 1.028 164 V CA -0.526 61.547 62.300 -0.377 0.000 0.860 164 V CB 1.217 32.825 31.823 -0.358 0.000 0.990 164 V HN 0.480 nan 8.190 nan 0.000 0.453 165 V N 3.805 123.692 119.914 -0.045 0.000 2.409 165 V HA 0.336 4.456 4.120 0.000 0.000 0.291 165 V C -0.187 175.932 176.094 0.042 0.000 1.020 165 V CA -0.646 61.691 62.300 0.063 0.000 0.848 165 V CB 1.921 33.871 31.823 0.212 0.000 0.990 165 V HN 0.888 nan 8.190 nan 0.000 0.430 166 D N 4.505 124.918 120.400 0.020 0.000 2.435 166 D HA 0.230 4.870 4.640 0.000 0.000 0.230 166 D C 1.034 177.338 176.300 0.007 0.000 1.215 166 D CA 0.019 54.030 54.000 0.020 0.000 0.947 166 D CB 0.722 41.526 40.800 0.007 0.000 1.048 166 D HN 0.432 nan 8.370 nan 0.000 0.512 167 L N 2.484 123.704 121.223 -0.004 0.000 1.994 167 L HA -0.134 4.206 4.340 0.000 0.000 0.208 167 L C 2.264 179.076 176.870 -0.096 0.000 1.071 167 L CA 1.191 55.985 54.840 -0.076 0.000 0.745 167 L CB -0.371 41.609 42.059 -0.133 0.000 0.892 167 L HN 0.517 nan 8.230 nan 0.000 0.431 168 E N 0.307 120.471 120.200 -0.061 0.000 2.097 168 E HA -0.222 4.128 4.350 0.000 0.000 0.196 168 E C 1.871 178.447 176.600 -0.040 0.000 1.000 168 E CA 1.443 57.812 56.400 -0.051 0.000 0.804 168 E CB -0.152 29.541 29.700 -0.013 0.000 0.740 168 E HN 0.472 nan 8.360 nan 0.000 0.454 169 G N -0.082 108.705 108.800 -0.022 0.000 3.042 169 G HA2 -0.042 3.918 3.960 0.000 0.000 0.212 169 G HA3 -0.042 3.918 3.960 0.000 0.000 0.212 169 G C -0.220 174.672 174.900 -0.013 0.000 1.166 169 G CA -0.034 45.058 45.100 -0.013 0.000 0.767 169 G HN 0.187 nan 8.290 nan 0.000 0.546 170 K N -0.714 119.670 120.400 -0.026 0.000 3.689 170 K HA -0.079 4.241 4.320 0.000 0.000 0.276 170 K C -0.147 176.463 176.600 0.017 0.000 0.932 170 K CA 0.329 56.603 56.287 -0.020 0.000 0.758 170 K CB -1.508 30.972 32.500 -0.035 0.000 1.500 170 K HN 0.689 nan 8.250 nan 0.000 0.448 171 A N 1.080 123.926 122.820 0.042 0.000 2.555 171 A HA 0.526 4.846 4.320 0.000 0.000 0.297 171 A C -0.962 176.697 177.584 0.126 0.000 1.060 171 A CA -0.921 51.166 52.037 0.083 0.000 0.710 171 A CB 0.677 19.710 19.000 0.056 0.000 1.282 171 A HN 0.286 nan 8.150 nan 0.000 0.399 172 F N 2.632 122.607 119.950 0.041 0.000 2.529 172 F HA 0.370 4.897 4.527 0.000 0.000 0.365 172 F C 1.067 176.894 175.800 0.045 0.000 1.102 172 F CA 0.549 58.586 58.000 0.062 0.000 1.271 172 F CB 0.801 39.844 39.000 0.072 0.000 1.120 172 F HN 0.618 nan 8.300 nan 0.000 0.579 173 K N 4.729 124.656 120.400 -0.789 0.000 2.267 173 K HA 0.209 4.530 4.320 0.000 0.000 0.213 173 K C -0.270 175.877 176.600 -0.755 0.000 1.060 173 K CA 0.434 56.381 56.287 -0.567 0.000 0.935 173 K CB 0.239 32.547 32.500 -0.319 0.000 1.096 173 K HN 0.816 nan 8.250 nan 0.000 0.468 174 R N -0.648 119.222 120.500 -1.051 0.000 2.825 174 R HA 0.294 4.635 4.340 0.000 0.000 0.274 174 R C -1.149 174.919 176.300 -0.387 0.000 1.026 174 R CA -0.723 55.050 56.100 -0.545 0.000 0.867 174 R CB 0.270 30.428 30.300 -0.237 0.000 1.268 174 R HN -0.188 nan 8.270 nan 0.000 0.491 175 M N 1.954 121.506 119.600 -0.080 0.000 2.209 175 M HA 0.365 4.845 4.480 0.000 0.000 0.355 175 M C -0.842 175.380 176.300 -0.129 0.000 1.171 175 M CA -1.013 54.236 55.300 -0.084 0.000 1.069 175 M CB 0.978 33.604 32.600 0.043 0.000 1.622 175 M HN 0.468 nan 8.290 nan 0.000 0.459 176 L N 3.075 124.186 121.223 -0.187 0.000 2.289 176 L HA 0.335 4.675 4.340 0.000 0.000 0.285 176 L C 0.064 176.886 176.870 -0.080 0.000 1.049 176 L CA -0.147 54.614 54.840 -0.133 0.000 0.804 176 L CB 0.766 42.722 42.059 -0.171 0.000 1.195 176 L HN 0.503 nan 8.230 nan 0.000 0.428 177 D N 2.461 122.832 120.400 -0.048 0.000 2.343 177 D HA 0.261 4.902 4.640 0.000 0.000 0.255 177 D C -0.256 176.035 176.300 -0.016 0.000 1.187 177 D CA 0.208 54.186 54.000 -0.036 0.000 0.875 177 D CB 1.698 42.483 40.800 -0.026 0.000 1.136 177 D HN 0.122 nan 8.370 nan 0.000 0.469 178 V N 4.285 124.193 119.914 -0.010 0.000 3.103 178 V HA 0.397 4.517 4.120 0.000 0.000 0.318 178 V C -1.880 174.218 176.094 0.006 0.000 1.114 178 V CA -1.655 60.657 62.300 0.020 0.000 1.020 178 V CB 2.246 34.119 31.823 0.083 0.000 1.085 178 V HN 0.431 nan 8.190 nan 0.000 0.446 179 P HA 0.198 nan 4.420 nan 0.000 0.307 179 P C -0.873 176.418 177.300 -0.014 0.000 1.306 179 P CA -0.441 62.679 63.100 0.034 0.000 0.742 179 P CB 0.360 32.127 31.700 0.111 0.000 1.349 180 D N 0.201 120.597 120.400 -0.006 0.000 2.608 180 D HA 0.141 4.781 4.640 0.000 0.000 0.224 180 D C -0.436 175.741 176.300 -0.205 0.000 1.123 180 D CA 0.375 54.335 54.000 -0.067 0.000 1.030 180 D CB -0.708 40.126 40.800 0.057 0.000 1.093 180 D HN 0.196 nan 8.370 nan 0.000 0.497 181 C N 1.107 120.143 119.300 -0.439 0.000 2.913 181 C HA 0.647 5.107 4.460 0.000 0.000 0.322 181 C C -0.548 173.858 174.990 -0.974 0.000 1.292 181 C CA -0.987 57.755 59.018 -0.460 0.000 1.649 181 C CB 0.964 28.672 27.740 -0.053 0.000 2.139 181 C HN 0.390 nan 8.230 nan 0.000 0.475 182 Y N -1.230 119.121 120.300 0.085 0.000 2.553 182 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 182 Y C -0.039 175.928 175.900 0.112 0.000 1.019 182 Y CA -0.299 57.721 58.100 -0.134 0.000 1.032 182 Y CB 0.737 39.230 38.460 0.054 0.000 1.284 182 Y HN 0.970 nan 8.280 nan 0.000 0.466 183 H N -0.090 118.885 119.070 -0.157 0.000 4.850 183 H HA -0.061 4.495 4.556 0.000 0.000 0.264 183 H C -1.717 173.368 175.328 -0.405 0.000 0.536 183 H CA 0.153 56.078 56.048 -0.204 0.000 0.699 183 H CB -0.317 29.381 29.762 -0.107 0.000 0.876 183 H HN 0.647 nan 8.280 nan 0.000 0.309 184 I N 1.889 122.164 120.570 -0.492 0.000 2.512 184 I HA 0.321 4.492 4.170 0.000 0.000 0.287 184 I C -0.895 174.906 176.117 -0.526 0.000 1.069 184 I CA -0.311 60.736 61.300 -0.422 0.000 1.056 184 I CB 1.093 38.911 38.000 -0.303 0.000 1.229 184 I HN 0.239 nan 8.210 nan 0.000 0.429 185 F N 6.699 126.736 119.950 0.145 0.000 2.434 185 F HA 0.470 4.997 4.527 0.000 0.000 0.367 185 F C -2.500 173.414 175.800 0.191 0.000 1.093 185 F CA -2.780 55.142 58.000 -0.130 0.000 1.085 185 F CB 0.988 39.569 39.000 -0.698 0.000 1.322 185 F HN 0.140 nan 8.300 nan 0.000 0.452 186 P HA 0.177 nan 4.420 nan 0.000 0.276 186 P C 0.707 178.283 177.300 0.459 0.000 1.235 186 P CA 0.108 63.488 63.100 0.467 0.000 0.772 186 P CB 1.130 33.078 31.700 0.413 0.000 0.871 187 T N -0.070 114.690 114.554 0.343 0.000 2.964 187 T HA 0.588 4.938 4.350 0.000 0.000 0.250 187 T C 0.462 175.268 174.700 0.177 0.000 0.982 187 T CA 0.087 62.361 62.100 0.290 0.000 0.959 187 T CB 0.238 69.293 68.868 0.312 0.000 1.141 187 T HN 0.420 nan 8.240 nan 0.000 0.494 188 A N 1.168 124.071 122.820 0.139 0.000 2.583 188 A HA 0.768 5.088 4.320 0.000 0.000 0.289 188 A C -2.463 175.159 177.584 0.063 0.000 1.151 188 A CA -1.500 50.581 52.037 0.073 0.000 0.695 188 A CB 0.480 19.486 19.000 0.010 0.000 1.290 188 A HN -0.081 nan 8.150 nan 0.000 0.419 189 P HA -0.063 nan 4.420 nan 0.000 0.223 189 P C -0.115 177.094 177.300 -0.151 0.000 1.144 189 P CA 1.969 65.063 63.100 -0.010 0.000 0.783 189 P CB 0.126 31.808 31.700 -0.031 0.000 0.771 190 D N -4.301 115.927 120.400 -0.288 0.000 2.582 190 D HA 0.096 4.736 4.640 0.000 0.000 0.246 190 D C -0.410 175.603 176.300 -0.478 0.000 1.334 190 D CA -0.133 53.387 54.000 -0.799 0.000 0.805 190 D CB -0.397 39.996 40.800 -0.678 0.000 1.087 190 D HN -0.133 nan 8.370 nan 0.000 0.499 191 T N 0.549 115.049 114.554 -0.090 0.000 2.952 191 T HA 0.631 4.981 4.350 0.000 0.000 0.305 191 T C -1.056 173.691 174.700 0.079 0.000 1.064 191 T CA -0.787 61.256 62.100 -0.096 0.000 1.008 191 T CB 1.520 70.269 68.868 -0.199 0.000 1.078 191 T HN 0.187 nan 8.240 nan 0.000 0.459 192 F N 0.419 120.304 119.950 -0.108 0.000 2.668 192 F HA 0.876 5.403 4.527 0.000 0.000 0.309 192 F C -2.124 173.520 175.800 -0.259 0.000 1.117 192 F CA -1.941 56.023 58.000 -0.060 0.000 0.951 192 F CB 0.835 39.887 39.000 0.087 0.000 1.323 192 F HN 0.442 nan 8.300 nan 0.000 0.451 193 F N 1.700 121.876 119.950 0.376 0.000 2.541 193 F HA 0.842 5.370 4.527 0.000 0.000 0.331 193 F C -0.027 176.045 175.800 0.454 0.000 1.057 193 F CA -0.940 57.232 58.000 0.286 0.000 0.975 193 F CB 2.224 41.345 39.000 0.202 0.000 1.246 193 F HN 0.391 nan 8.300 nan 0.000 0.484 194 M N 0.921 120.879 119.600 0.596 0.000 2.520 194 M HA 0.243 4.723 4.480 0.000 0.000 0.283 194 M C -1.308 175.333 176.300 0.568 0.000 1.237 194 M CA -0.684 54.920 55.300 0.506 0.000 0.885 194 M CB 2.682 35.477 32.600 0.326 0.000 1.727 194 M HN 0.565 nan 8.290 nan 0.000 0.468 195 H N 1.574 120.972 119.070 0.545 0.000 2.552 195 H HA 0.444 5.000 4.556 0.000 0.000 0.311 195 H C -1.452 174.105 175.328 0.381 0.000 1.071 195 H CA -0.457 55.878 56.048 0.479 0.000 1.307 195 H CB 0.848 30.891 29.762 0.469 0.000 1.416 195 H HN 0.789 nan 8.280 nan 0.000 0.464 196 C N 4.844 124.082 119.300 -0.104 0.000 2.335 196 C HA 0.235 4.695 4.460 0.000 0.000 0.363 196 C C 2.177 177.066 174.990 -0.169 0.000 1.198 196 C CA -0.815 58.173 59.018 -0.049 0.000 2.279 196 C CB 1.071 28.873 27.740 0.103 0.000 2.334 196 C HN 0.963 nan 8.230 nan 0.000 0.559 197 R N 1.204 121.763 120.500 0.097 0.000 2.117 197 R HA -0.172 4.168 4.340 0.000 0.000 0.243 197 R C 1.349 177.621 176.300 -0.046 0.000 1.143 197 R CA 2.356 58.516 56.100 0.100 0.000 0.968 197 R CB -0.311 30.105 30.300 0.193 0.000 0.863 197 R HN 0.939 nan 8.270 nan 0.000 0.444 198 D N -1.390 118.961 120.400 -0.082 0.000 2.352 198 D HA 0.026 4.666 4.640 0.000 0.000 0.232 198 D C 1.052 177.179 176.300 -0.289 0.000 1.055 198 D CA 0.889 54.801 54.000 -0.147 0.000 0.891 198 D CB 0.124 40.851 40.800 -0.122 0.000 0.897 198 D HN 0.438 nan 8.370 nan 0.000 0.529 199 G N -0.002 108.548 108.800 -0.417 0.000 2.199 199 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 199 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 199 G C 0.569 175.137 174.900 -0.554 0.000 0.982 199 G CA 0.669 45.259 45.100 -0.850 0.000 0.632 199 G HN 0.827 nan 8.290 nan 0.000 0.529 200 S N -0.546 115.058 115.700 -0.160 0.000 2.632 200 S HA 0.822 5.292 4.470 0.000 0.000 0.267 200 S C -0.124 174.711 174.600 0.392 0.000 1.193 200 S CA -0.294 57.999 58.200 0.154 0.000 1.003 200 S CB 1.965 65.295 63.200 0.217 0.000 1.073 200 S HN 1.014 nan 8.310 nan 0.000 0.553 201 L N -0.088 121.433 121.223 0.497 0.000 2.354 201 L HA 0.807 5.147 4.340 0.000 0.000 0.269 201 L C -0.439 176.623 176.870 0.320 0.000 1.005 201 L CA -0.614 54.516 54.840 0.484 0.000 0.819 201 L CB 1.653 43.974 42.059 0.435 0.000 1.311 201 L HN 1.050 nan 8.230 nan 0.000 0.423 202 A N 3.289 126.264 122.820 0.258 0.000 2.342 202 A HA 0.660 4.981 4.320 0.000 0.000 0.323 202 A C -0.974 176.679 177.584 0.115 0.000 1.125 202 A CA -0.666 51.366 52.037 -0.008 0.000 0.785 202 A CB 0.964 19.845 19.000 -0.198 0.000 1.221 202 A HN 0.611 nan 8.150 nan 0.000 0.463 203 K N 2.273 122.644 120.400 -0.048 0.000 2.213 203 K HA 0.600 4.920 4.320 0.000 0.000 0.270 203 K C -1.538 174.785 176.600 -0.462 0.000 1.002 203 K CA -0.317 55.759 56.287 -0.352 0.000 0.868 203 K CB 1.170 33.567 32.500 -0.172 0.000 1.093 203 K HN 0.419 nan 8.250 nan 0.000 0.454 204 V N 3.194 122.660 119.914 -0.746 0.000 2.444 204 V HA 0.568 4.688 4.120 0.000 0.000 0.294 204 V C -0.669 175.073 176.094 -0.587 0.000 1.022 204 V CA -0.899 60.964 62.300 -0.728 0.000 0.850 204 V CB 1.304 32.387 31.823 -1.233 0.000 0.992 204 V HN 0.896 nan 8.190 nan 0.000 0.426 205 A N 6.033 128.682 122.820 -0.285 0.000 2.311 205 A HA 0.927 5.247 4.320 0.000 0.000 0.306 205 A C -0.858 176.702 177.584 -0.040 0.000 1.189 205 A CA -0.415 51.509 52.037 -0.188 0.000 0.791 205 A CB 0.631 19.517 19.000 -0.191 0.000 1.172 205 A HN 0.920 nan 8.150 nan 0.000 0.481 206 F N 1.167 121.042 119.950 -0.124 0.000 2.546 206 F HA 0.894 5.421 4.527 0.000 0.000 0.320 206 F C 0.405 176.179 175.800 -0.044 0.000 1.076 206 F CA -0.977 56.982 58.000 -0.068 0.000 0.928 206 F CB 1.047 40.031 39.000 -0.026 0.000 1.189 206 F HN 0.623 nan 8.300 nan 0.000 0.465 207 G N 0.073 108.892 108.800 0.032 0.000 2.642 207 G HA2 0.353 4.313 3.960 0.000 0.000 0.291 207 G HA3 0.353 4.313 3.960 0.000 0.000 0.291 207 G C 0.299 175.238 174.900 0.065 0.000 1.345 207 G CA -0.106 44.972 45.100 -0.037 0.000 1.043 207 G HN 0.893 nan 8.290 nan 0.000 0.528 208 T N -0.977 113.590 114.554 0.022 0.000 2.915 208 T HA 0.049 4.399 4.350 0.000 0.000 0.269 208 T C 0.662 175.387 174.700 0.042 0.000 1.071 208 T CA 1.834 63.958 62.100 0.041 0.000 1.132 208 T CB -0.435 68.438 68.868 0.009 0.000 0.878 208 T HN 0.695 nan 8.240 nan 0.000 0.479 209 E N -1.500 118.720 120.200 0.033 0.000 2.412 209 E HA 0.547 4.897 4.350 0.000 0.000 0.279 209 E C -0.224 176.390 176.600 0.024 0.000 0.984 209 E CA -0.838 55.576 56.400 0.024 0.000 0.788 209 E CB 1.364 31.070 29.700 0.011 0.000 1.277 209 E HN 0.226 nan 8.360 nan 0.000 0.455 210 G N 0.594 109.405 108.800 0.018 0.000 2.663 210 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 210 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 210 G C -0.512 174.400 174.900 0.020 0.000 1.288 210 G CA -0.460 44.649 45.100 0.015 0.000 0.836 210 G HN 0.612 nan 8.290 nan 0.000 0.584 211 T N 3.704 118.265 114.554 0.012 0.000 2.870 211 T HA 0.499 4.849 4.350 0.000 0.000 0.300 211 T C -1.133 173.577 174.700 0.017 0.000 0.989 211 T CA 0.246 62.352 62.100 0.010 0.000 1.139 211 T CB 0.999 69.869 68.868 0.003 0.000 0.920 211 T HN 0.697 nan 8.240 nan 0.000 0.537 212 P HA 0.133 nan 4.420 nan 0.000 0.271 212 P C -0.388 176.904 177.300 -0.013 0.000 1.218 212 P CA -0.427 62.690 63.100 0.029 0.000 0.780 212 P CB 0.732 32.456 31.700 0.039 0.000 0.901 213 E N 2.679 122.859 120.200 -0.033 0.000 2.152 213 E HA 0.284 4.635 4.350 0.000 0.000 0.285 213 E C -0.752 175.796 176.600 -0.085 0.000 1.043 213 E CA -0.430 55.940 56.400 -0.049 0.000 0.839 213 E CB 0.128 29.796 29.700 -0.053 0.000 1.069 213 E HN 0.361 nan 8.360 nan 0.000 0.399 214 I N 4.127 124.656 120.570 -0.069 0.000 2.474 214 I HA 0.308 4.478 4.170 0.000 0.000 0.294 214 I C -0.003 176.077 176.117 -0.062 0.000 1.005 214 I CA -0.668 60.570 61.300 -0.103 0.000 1.113 214 I CB 2.072 40.017 38.000 -0.091 0.000 1.289 214 I HN 0.558 nan 8.210 nan 0.000 0.436 215 T N 1.108 115.604 114.554 -0.096 0.000 2.896 215 T HA 0.530 4.880 4.350 0.000 0.000 0.297 215 T C -0.784 173.880 174.700 -0.061 0.000 1.108 215 T CA -0.813 61.283 62.100 -0.007 0.000 1.004 215 T CB 2.040 70.921 68.868 0.022 0.000 1.159 215 T HN 0.439 nan 8.240 nan 0.000 0.499 216 H N 0.366 119.482 119.070 0.077 0.000 2.710 216 H HA 0.664 5.220 4.556 0.000 0.000 0.361 216 H C 0.429 175.840 175.328 0.139 0.000 1.175 216 H CA -0.476 55.639 56.048 0.112 0.000 1.206 216 H CB 2.302 32.111 29.762 0.077 0.000 1.750 216 H HN 0.982 nan 8.280 nan 0.000 0.553 217 T N -1.974 112.777 114.554 0.327 0.000 2.889 217 T HA 0.262 4.612 4.350 0.000 0.000 0.278 217 T C 0.136 174.988 174.700 0.253 0.000 0.995 217 T CA -1.118 61.169 62.100 0.312 0.000 0.966 217 T CB 1.119 70.263 68.868 0.459 0.000 1.237 217 T HN 0.670 nan 8.240 nan 0.000 0.591 218 E N 0.271 120.600 120.200 0.215 0.000 2.404 218 E HA 0.352 4.702 4.350 0.000 0.000 0.261 218 E C -0.623 175.979 176.600 0.003 0.000 1.074 218 E CA -0.956 55.481 56.400 0.062 0.000 0.917 218 E CB 0.361 30.064 29.700 0.006 0.000 0.965 218 E HN 0.353 nan 8.360 nan 0.000 0.433 219 V N 3.519 123.383 119.914 -0.083 0.000 2.450 219 V HA -0.094 4.026 4.120 0.000 0.000 0.281 219 V C 0.381 176.312 176.094 -0.272 0.000 1.019 219 V CA 0.191 62.373 62.300 -0.196 0.000 1.062 219 V CB -0.895 30.775 31.823 -0.255 0.000 0.979 219 V HN 0.714 nan 8.190 nan 0.000 0.477 220 F N 4.168 123.843 119.950 -0.458 0.000 2.660 220 F HA 0.467 4.994 4.527 0.000 0.000 0.302 220 F C 0.415 176.019 175.800 -0.326 0.000 1.103 220 F CA -0.556 57.113 58.000 -0.552 0.000 1.340 220 F CB -0.528 37.889 39.000 -0.971 0.000 1.048 220 F HN 0.694 nan 8.300 nan 0.000 0.551 221 H N -1.975 116.699 119.070 -0.660 0.000 3.094 221 H HA 0.558 5.114 4.556 0.000 0.000 0.346 221 H C -3.472 171.609 175.328 -0.412 0.000 1.238 221 H CA -2.324 53.375 56.048 -0.583 0.000 1.209 221 H CB 0.624 29.796 29.762 -0.983 0.000 1.911 221 H HN -0.142 nan 8.280 nan 0.000 0.540 222 P HA 0.053 nan 4.420 nan 0.000 0.274 222 P C 0.352 177.567 177.300 -0.142 0.000 1.231 222 P CA -0.272 62.723 63.100 -0.174 0.000 0.790 222 P CB 1.604 33.227 31.700 -0.129 0.000 0.951 223 E N 0.657 120.766 120.200 -0.152 0.000 2.267 223 E HA -0.206 4.144 4.350 0.000 0.000 0.197 223 E C 0.457 176.968 176.600 -0.148 0.000 0.998 223 E CA 1.176 57.515 56.400 -0.102 0.000 0.830 223 E CB 0.009 29.671 29.700 -0.063 0.000 0.751 223 E HN 0.462 nan 8.360 nan 0.000 0.491 224 D N -0.247 120.000 120.400 -0.255 0.000 2.388 224 D HA 0.034 4.674 4.640 0.000 0.000 0.221 224 D C -0.267 175.496 176.300 -0.895 0.000 1.133 224 D CA -0.058 53.663 54.000 -0.465 0.000 0.831 224 D CB -0.023 40.655 40.800 -0.204 0.000 0.962 224 D HN 0.025 nan 8.370 nan 0.000 0.502 225 E N 0.294 120.018 120.200 -0.794 0.000 2.145 225 E HA 0.280 4.630 4.350 0.000 0.000 0.262 225 E C -1.111 174.953 176.600 -0.894 0.000 0.883 225 E CA -0.769 55.189 56.400 -0.737 0.000 0.748 225 E CB 0.737 30.227 29.700 -0.349 0.000 1.140 225 E HN -0.058 nan 8.360 nan 0.000 0.417 226 F N 3.863 123.530 119.950 -0.471 0.000 2.405 226 F HA 0.292 4.819 4.527 0.000 0.000 0.355 226 F C -0.192 175.256 175.800 -0.586 0.000 1.121 226 F CA -0.985 56.614 58.000 -0.668 0.000 1.112 226 F CB 0.409 38.695 39.000 -1.191 0.000 1.126 226 F HN 0.284 nan 8.300 nan 0.000 0.481 227 L N 5.352 126.333 121.223 -0.404 0.000 2.257 227 L HA 0.379 4.719 4.340 0.000 0.000 0.290 227 L C 0.534 177.439 176.870 0.060 0.000 1.044 227 L CA -0.728 53.888 54.840 -0.374 0.000 0.810 227 L CB 0.207 41.520 42.059 -1.242 0.000 1.193 227 L HN 0.526 nan 8.230 nan 0.000 0.425 228 I N 0.241 120.993 120.570 0.302 0.000 3.366 228 I HA -0.068 4.102 4.170 0.000 0.000 0.283 228 I C 0.869 177.176 176.117 0.317 0.000 1.290 228 I CA 0.250 61.762 61.300 0.353 0.000 1.353 228 I CB 0.481 38.677 38.000 0.327 0.000 1.343 228 I HN 0.570 nan 8.210 nan 0.000 0.607 229 N N 1.045 119.811 118.700 0.109 0.000 2.461 229 N HA -0.019 4.721 4.740 0.000 0.000 0.188 229 N C -0.328 174.888 175.510 -0.489 0.000 1.134 229 N CA 0.647 53.550 53.050 -0.245 0.000 0.878 229 N CB -0.244 37.714 38.487 -0.883 0.000 0.972 229 N HN 0.651 nan 8.380 nan 0.000 0.456 230 H N 0.317 119.256 119.070 -0.217 0.000 2.328 230 H HA 0.279 4.835 4.556 0.000 0.000 0.230 230 H C -2.194 173.037 175.328 -0.162 0.000 1.481 230 H CA -1.623 54.331 56.048 -0.157 0.000 1.306 230 H CB 0.580 30.240 29.762 -0.170 0.000 1.531 230 H HN 0.141 nan 8.280 nan 0.000 0.533 231 P HA 0.238 nan 4.420 nan 0.000 0.274 231 P C -0.311 176.848 177.300 -0.236 0.000 1.231 231 P CA -0.475 62.238 63.100 -0.645 0.000 0.790 231 P CB 1.472 32.059 31.700 -1.855 0.000 0.951 232 A N 2.643 125.371 122.820 -0.154 0.000 2.301 232 A HA 0.463 4.784 4.320 0.000 0.000 0.298 232 A C -1.267 176.272 177.584 -0.074 0.000 1.185 232 A CA -0.324 51.743 52.037 0.049 0.000 0.830 232 A CB 0.012 19.092 19.000 0.132 0.000 1.112 232 A HN 0.585 nan 8.150 nan 0.000 0.508 233 Y N 2.337 122.534 120.300 -0.172 0.000 2.329 233 Y HA 0.514 5.064 4.550 0.000 0.000 0.328 233 Y C -0.187 175.660 175.900 -0.088 0.000 0.992 233 Y CA -0.915 56.933 58.100 -0.421 0.000 1.151 233 Y CB 1.914 39.712 38.460 -1.102 0.000 1.150 233 Y HN 0.524 nan 8.280 nan 0.000 0.450 234 S N 5.908 121.399 115.700 -0.349 0.000 2.415 234 S HA 0.150 4.620 4.470 0.000 0.000 0.313 234 S C 0.994 175.197 174.600 -0.662 0.000 1.067 234 S CA -0.352 57.681 58.200 -0.278 0.000 1.099 234 S CB 0.642 63.900 63.200 0.096 0.000 0.991 234 S HN 1.019 nan 8.310 nan 0.000 0.491 235 Q N 4.043 123.377 119.800 -0.776 0.000 2.135 235 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 235 Q C 1.639 177.511 176.000 -0.212 0.000 0.981 235 Q CA 1.619 57.066 55.803 -0.593 0.000 0.856 235 Q CB 0.041 28.670 28.738 -0.181 0.000 0.902 235 Q HN 0.678 nan 8.270 nan 0.000 0.425 236 K N -0.746 119.575 120.400 -0.132 0.000 2.097 236 K HA -0.084 4.236 4.320 0.000 0.000 0.205 236 K C 1.797 178.376 176.600 -0.035 0.000 1.050 236 K CA 1.097 57.351 56.287 -0.054 0.000 0.938 236 K CB 0.002 32.477 32.500 -0.041 0.000 0.718 236 K HN 0.171 nan 8.250 nan 0.000 0.442 237 A N 0.160 122.960 122.820 -0.034 0.000 2.178 237 A HA 0.169 4.489 4.320 0.000 0.000 0.211 237 A C 1.373 178.959 177.584 0.004 0.000 1.157 237 A CA 0.839 52.889 52.037 0.022 0.000 0.780 237 A CB -0.174 18.904 19.000 0.130 0.000 0.828 237 A HN 0.404 nan 8.150 nan 0.000 0.476 238 G N -0.891 107.886 108.800 -0.038 0.000 2.179 238 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 238 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 238 G C 0.225 175.137 174.900 0.020 0.000 1.010 238 G CA 0.632 45.749 45.100 0.028 0.000 0.736 238 G HN 0.708 nan 8.290 nan 0.000 0.513 239 R N -0.105 120.376 120.500 -0.031 0.000 2.294 239 R HA 0.710 5.050 4.340 0.000 0.000 0.319 239 R C -0.286 175.945 176.300 -0.116 0.000 0.984 239 R CA -0.927 55.098 56.100 -0.127 0.000 0.861 239 R CB 0.711 30.875 30.300 -0.227 0.000 1.104 239 R HN 0.217 nan 8.270 nan 0.000 0.451 240 L N 5.958 127.040 121.223 -0.235 0.000 2.318 240 L HA 0.471 4.812 4.340 0.000 0.000 0.277 240 L C -1.215 175.460 176.870 -0.326 0.000 1.008 240 L CA -0.935 53.682 54.840 -0.371 0.000 0.846 240 L CB 1.555 43.243 42.059 -0.618 0.000 1.220 240 L HN 0.448 nan 8.230 nan 0.000 0.423 241 V N 4.819 124.542 119.914 -0.319 0.000 2.348 241 V HA 0.266 4.386 4.120 0.000 0.000 0.270 241 V C -0.604 175.437 176.094 -0.089 0.000 1.037 241 V CA -0.428 61.755 62.300 -0.195 0.000 0.872 241 V CB 1.302 32.992 31.823 -0.222 0.000 1.002 241 V HN 0.625 nan 8.190 nan 0.000 0.464 242 W N 8.388 129.631 121.300 -0.095 0.000 2.393 242 W HA 0.490 5.150 4.660 0.000 0.000 0.315 242 W C -2.830 173.707 176.519 0.029 0.000 1.009 242 W CA -2.823 54.492 57.345 -0.051 0.000 1.313 242 W CB 2.176 31.594 29.460 -0.070 0.000 1.269 242 W HN 0.417 nan 8.180 nan 0.000 0.420 243 P HA 0.257 nan 4.420 nan 0.000 0.276 243 P C 0.023 177.477 177.300 0.257 0.000 1.252 243 P CA 0.302 63.555 63.100 0.255 0.000 0.802 243 P CB 1.312 33.130 31.700 0.197 0.000 1.035 244 T N -2.197 112.457 114.554 0.168 0.000 2.938 244 T HA 0.305 4.655 4.350 0.000 0.000 0.285 244 T C 0.762 175.592 174.700 0.217 0.000 1.028 244 T CA -0.273 61.887 62.100 0.100 0.000 1.005 244 T CB 0.187 69.060 68.868 0.008 0.000 1.157 244 T HN 0.131 nan 8.240 nan 0.000 0.550 245 Y N 1.115 121.421 120.300 0.009 0.000 2.241 245 Y HA -0.099 4.452 4.550 0.000 0.000 0.286 245 Y C 3.143 179.031 175.900 -0.021 0.000 1.166 245 Y CA 1.888 59.978 58.100 -0.017 0.000 1.203 245 Y CB -1.399 37.022 38.460 -0.065 0.000 0.977 245 Y HN 0.930 nan 8.280 nan 0.000 0.529 246 T N -4.563 110.072 114.554 0.136 0.000 3.067 246 T HA 0.325 4.675 4.350 0.000 0.000 0.261 246 T C 1.795 176.532 174.700 0.062 0.000 1.110 246 T CA 0.970 63.109 62.100 0.065 0.000 1.113 246 T CB -0.030 68.851 68.868 0.022 0.000 0.917 246 T HN 0.415 nan 8.240 nan 0.000 0.499 247 G N 0.935 109.779 108.800 0.074 0.000 2.229 247 G HA2 -0.174 3.786 3.960 0.000 0.000 0.189 247 G HA3 -0.174 3.786 3.960 0.000 0.000 0.189 247 G C -0.051 174.866 174.900 0.028 0.000 1.000 247 G CA -0.089 45.048 45.100 0.061 0.000 0.663 247 G HN 0.772 nan 8.290 nan 0.000 0.493 248 K N 0.846 121.253 120.400 0.011 0.000 2.382 248 K HA 0.532 4.852 4.320 0.000 0.000 0.275 248 K C -0.044 176.534 176.600 -0.037 0.000 1.009 248 K CA -0.080 56.179 56.287 -0.047 0.000 0.970 248 K CB 0.146 32.603 32.500 -0.072 0.000 0.934 248 K HN 0.239 nan 8.250 nan 0.000 0.479 249 I N 4.811 125.318 120.570 -0.103 0.000 2.418 249 I HA 0.170 4.340 4.170 0.000 0.000 0.287 249 I C -0.344 175.681 176.117 -0.153 0.000 1.008 249 I CA -0.828 60.442 61.300 -0.050 0.000 1.104 249 I CB 1.405 39.397 38.000 -0.014 0.000 1.264 249 I HN 0.568 nan 8.210 nan 0.000 0.438 250 H N 6.443 125.567 119.070 0.090 0.000 2.594 250 H HA 0.363 4.919 4.556 0.000 0.000 0.304 250 H C -0.687 174.677 175.328 0.060 0.000 1.068 250 H CA -0.331 55.788 56.048 0.118 0.000 1.308 250 H CB 1.480 31.395 29.762 0.255 0.000 1.409 250 H HN 0.505 nan 8.280 nan 0.000 0.460 251 Q N 3.138 122.976 119.800 0.063 0.000 2.316 251 Q HA 0.404 4.744 4.340 0.000 0.000 0.264 251 Q C -0.683 175.262 176.000 -0.091 0.000 0.987 251 Q CA -0.954 54.819 55.803 -0.051 0.000 0.852 251 Q CB 2.200 30.880 28.738 -0.098 0.000 1.287 251 Q HN 0.448 nan 8.270 nan 0.000 0.448 252 I N 1.255 121.696 120.570 -0.216 0.000 2.509 252 I HA 0.214 4.384 4.170 0.000 0.000 0.293 252 I C -0.634 175.266 176.117 -0.361 0.000 1.020 252 I CA -0.598 60.473 61.300 -0.382 0.000 1.088 252 I CB 1.904 39.558 38.000 -0.576 0.000 1.267 252 I HN 0.445 nan 8.210 nan 0.000 0.430 253 D N 5.176 125.355 120.400 -0.368 0.000 2.381 253 D HA 0.475 5.115 4.640 0.000 0.000 0.235 253 D C -0.284 175.836 176.300 -0.299 0.000 1.068 253 D CA -0.233 53.610 54.000 -0.261 0.000 0.832 253 D CB 1.153 41.846 40.800 -0.178 0.000 1.101 253 D HN 0.246 nan 8.370 nan 0.000 0.515 254 L N 3.056 124.147 121.223 -0.220 0.000 2.857 254 L HA 0.151 4.491 4.340 0.000 0.000 0.249 254 L C 1.896 178.761 176.870 -0.010 0.000 1.172 254 L CA 0.192 54.930 54.840 -0.170 0.000 0.980 254 L CB -0.519 41.447 42.059 -0.155 0.000 1.299 254 L HN 0.536 nan 8.230 nan 0.000 0.535 255 S N -1.791 113.894 115.700 -0.025 0.000 2.595 255 S HA -0.080 4.390 4.470 0.000 0.000 0.235 255 S C 1.703 176.310 174.600 0.011 0.000 0.974 255 S CA 0.855 59.060 58.200 0.010 0.000 0.942 255 S CB -0.328 62.871 63.200 -0.002 0.000 0.766 255 S HN 0.479 nan 8.310 nan 0.000 0.536 256 S N -0.611 115.089 115.700 -0.000 0.000 2.505 256 S HA 0.550 5.020 4.470 0.000 0.000 0.216 256 S C 1.535 176.156 174.600 0.034 0.000 1.018 256 S CA 0.460 58.664 58.200 0.006 0.000 0.911 256 S CB 0.016 63.205 63.200 -0.018 0.000 0.818 256 S HN 1.339 nan 8.310 nan 0.000 0.497 257 G N 0.517 109.362 108.800 0.075 0.000 2.201 257 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 257 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 257 G C -0.563 174.458 174.900 0.201 0.000 0.994 257 G CA 0.102 45.280 45.100 0.130 0.000 0.644 257 G HN 0.535 nan 8.290 nan 0.000 0.508 258 D N 0.218 120.682 120.400 0.107 0.000 2.819 258 D HA 0.618 5.258 4.640 0.000 0.000 0.232 258 D C 0.345 176.543 176.300 -0.170 0.000 1.160 258 D CA 0.381 54.420 54.000 0.066 0.000 0.858 258 D CB 1.651 42.466 40.800 0.025 0.000 1.610 258 D HN 0.627 nan 8.370 nan 0.000 0.481 259 A N 2.189 124.806 122.820 -0.338 0.000 2.515 259 A HA 0.130 4.450 4.320 0.000 0.000 0.263 259 A C 0.304 177.513 177.584 -0.625 0.000 1.096 259 A CA 0.457 52.076 52.037 -0.697 0.000 0.769 259 A CB -0.036 18.469 19.000 -0.825 0.000 1.040 259 A HN 0.374 nan 8.150 nan 0.000 0.505 260 K N 3.675 123.701 120.400 -0.623 0.000 2.449 260 K HA 0.461 4.781 4.320 0.000 0.000 0.257 260 K C -1.605 174.713 176.600 -0.471 0.000 0.989 260 K CA -0.430 55.620 56.287 -0.396 0.000 0.916 260 K CB 0.430 32.800 32.500 -0.216 0.000 1.136 260 K HN 0.492 nan 8.250 nan 0.000 0.439 261 F N 5.067 124.941 119.950 -0.126 0.000 2.438 261 F HA 0.172 4.699 4.527 0.000 0.000 0.360 261 F C 0.246 175.999 175.800 -0.079 0.000 1.118 261 F CA -0.547 57.378 58.000 -0.126 0.000 1.164 261 F CB 0.252 39.200 39.000 -0.088 0.000 1.131 261 F HN 0.298 nan 8.300 nan 0.000 0.527 262 L N 5.436 126.693 121.223 0.057 0.000 2.466 262 L HA 0.365 4.705 4.340 0.000 0.000 0.257 262 L C -1.861 175.035 176.870 0.044 0.000 1.189 262 L CA -2.000 52.854 54.840 0.022 0.000 0.813 262 L CB -0.500 41.542 42.059 -0.029 0.000 1.118 262 L HN 0.362 nan 8.230 nan 0.000 0.471 263 P HA 0.194 nan 4.420 nan 0.000 0.268 263 P C -0.910 176.368 177.300 -0.038 0.000 1.204 263 P CA -0.294 62.803 63.100 -0.005 0.000 0.768 263 P CB 0.542 32.234 31.700 -0.014 0.000 0.842 264 A N 3.001 125.778 122.820 -0.071 0.000 2.466 264 A HA 0.390 4.710 4.320 0.000 0.000 0.238 264 A C -0.139 177.372 177.584 -0.122 0.000 1.074 264 A CA 0.121 52.060 52.037 -0.164 0.000 0.774 264 A CB 0.105 18.949 19.000 -0.260 0.000 1.015 264 A HN 0.400 nan 8.150 nan 0.000 0.498 265 V N 1.461 121.297 119.914 -0.131 0.000 2.789 265 V HA 0.368 4.488 4.120 0.000 0.000 0.311 265 V C -0.534 175.508 176.094 -0.087 0.000 1.073 265 V CA -0.610 61.636 62.300 -0.090 0.000 0.921 265 V CB 2.032 33.814 31.823 -0.068 0.000 1.009 265 V HN 0.991 nan 8.190 nan 0.000 0.426 266 E N 1.955 122.112 120.200 -0.072 0.000 2.130 266 E HA 0.614 4.964 4.350 0.000 0.000 0.284 266 E C 0.669 177.236 176.600 -0.055 0.000 1.018 266 E CA 0.272 56.636 56.400 -0.060 0.000 0.817 266 E CB 1.662 31.328 29.700 -0.058 0.000 1.078 266 E HN 0.759 nan 8.360 nan 0.000 0.396 267 A N 5.124 127.921 122.820 -0.039 0.000 2.016 267 A HA 0.107 4.427 4.320 0.000 0.000 0.217 267 A C 0.560 178.110 177.584 -0.057 0.000 1.162 267 A CA 0.542 52.556 52.037 -0.039 0.000 0.662 267 A CB 0.013 19.010 19.000 -0.005 0.000 0.812 267 A HN 0.563 nan 8.150 nan 0.000 0.450 268 L N 0.574 121.770 121.223 -0.046 0.000 2.334 268 L HA 0.345 4.685 4.340 0.000 0.000 0.275 268 L C 0.896 177.707 176.870 -0.098 0.000 1.036 268 L CA -0.668 54.127 54.840 -0.075 0.000 0.807 268 L CB 1.853 43.906 42.059 -0.010 0.000 1.231 268 L HN 0.347 nan 8.230 nan 0.000 0.438 269 T N -2.440 112.024 114.554 -0.151 0.000 2.788 269 T HA 0.121 4.471 4.350 0.000 0.000 0.287 269 T C 0.987 175.627 174.700 -0.100 0.000 1.007 269 T CA -0.721 61.299 62.100 -0.132 0.000 1.005 269 T CB 1.003 69.771 68.868 -0.166 0.000 1.012 269 T HN 0.541 nan 8.240 nan 0.000 0.530 270 E N 0.865 121.018 120.200 -0.079 0.000 2.085 270 E HA -0.150 4.200 4.350 0.000 0.000 0.194 270 E C 2.422 178.991 176.600 -0.052 0.000 0.994 270 E CA 1.616 57.983 56.400 -0.055 0.000 0.801 270 E CB -0.983 28.688 29.700 -0.048 0.000 0.743 270 E HN 0.830 nan 8.360 nan 0.000 0.453 271 A N 1.522 124.296 122.820 -0.077 0.000 1.873 271 A HA -0.200 4.120 4.320 0.000 0.000 0.215 271 A C 2.090 179.629 177.584 -0.076 0.000 1.186 271 A CA 1.493 53.486 52.037 -0.073 0.000 0.616 271 A CB -0.448 18.494 19.000 -0.097 0.000 0.823 271 A HN 0.215 nan 8.150 nan 0.000 0.442 272 E N -0.363 119.735 120.200 -0.170 0.000 2.051 272 E HA -0.194 4.156 4.350 0.000 0.000 0.192 272 E C 2.312 178.965 176.600 0.089 0.000 0.991 272 E CA 1.170 57.429 56.400 -0.235 0.000 0.799 272 E CB -0.225 29.150 29.700 -0.541 0.000 0.748 272 E HN 0.479 nan 8.360 nan 0.000 0.449 273 R N 0.318 120.840 120.500 0.038 0.000 2.120 273 R HA -0.095 4.245 4.340 0.000 0.000 0.234 273 R C 2.289 178.631 176.300 0.070 0.000 1.123 273 R CA 1.050 57.194 56.100 0.073 0.000 0.975 273 R CB -0.264 30.051 30.300 0.024 0.000 0.866 273 R HN 0.122 nan 8.270 nan 0.000 0.446 274 A N 1.207 124.055 122.820 0.047 0.000 1.968 274 A HA -0.110 4.211 4.320 0.000 0.000 0.217 274 A C 1.256 178.880 177.584 0.067 0.000 1.169 274 A CA 1.191 53.252 52.037 0.040 0.000 0.638 274 A CB -0.003 19.008 19.000 0.019 0.000 0.812 274 A HN 0.144 nan 8.150 nan 0.000 0.446 275 D N -0.727 119.746 120.400 0.121 0.000 2.328 275 D HA 0.250 4.890 4.640 0.000 0.000 0.226 275 D C 1.060 177.451 176.300 0.152 0.000 1.066 275 D CA 0.960 55.054 54.000 0.156 0.000 0.861 275 D CB 0.017 40.959 40.800 0.237 0.000 0.912 275 D HN 0.576 nan 8.370 nan 0.000 0.521 276 G N 1.030 109.908 108.800 0.129 0.000 2.171 276 G HA2 -0.242 3.718 3.960 0.000 0.000 0.238 276 G HA3 -0.242 3.718 3.960 0.000 0.000 0.238 276 G C -0.415 174.476 174.900 -0.014 0.000 1.039 276 G CA -0.570 44.551 45.100 0.035 0.000 0.759 276 G HN 0.128 nan 8.290 nan 0.000 0.501 277 W N -0.089 121.173 121.300 -0.062 0.000 2.316 277 W HA 0.824 5.484 4.660 0.000 0.000 0.321 277 W C 0.937 177.429 176.519 -0.046 0.000 1.203 277 W CA -0.448 56.855 57.345 -0.069 0.000 1.214 277 W CB 0.846 30.246 29.460 -0.100 0.000 1.169 277 W HN 0.238 nan 8.180 nan 0.000 0.561 278 R N 2.753 123.331 120.500 0.130 0.000 2.663 278 R HA 0.326 4.666 4.340 0.000 0.000 0.267 278 R C -2.653 173.704 176.300 0.095 0.000 1.038 278 R CA -1.905 54.246 56.100 0.085 0.000 0.886 278 R CB 2.432 32.735 30.300 0.005 0.000 1.249 278 R HN 0.126 nan 8.270 nan 0.000 0.463 279 P HA 0.239 nan 4.420 nan 0.000 0.274 279 P C -0.739 176.612 177.300 0.086 0.000 1.231 279 P CA -0.176 62.994 63.100 0.117 0.000 0.790 279 P CB 1.339 33.116 31.700 0.128 0.000 0.951 280 G N -0.493 108.367 108.800 0.100 0.000 2.742 280 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 280 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 280 G C -0.691 174.274 174.900 0.110 0.000 1.436 280 G CA -0.194 44.958 45.100 0.086 0.000 0.928 280 G HN 0.809 nan 8.290 nan 0.000 0.520 281 G N -0.230 108.645 108.800 0.125 0.000 2.260 281 G HA2 0.043 4.003 3.960 0.000 0.000 0.250 281 G HA3 0.043 4.003 3.960 0.000 0.000 0.250 281 G C 0.200 175.241 174.900 0.234 0.000 1.340 281 G CA 0.232 45.430 45.100 0.164 0.000 1.056 281 G HN 0.916 nan 8.290 nan 0.000 0.471 282 W N 0.175 121.426 121.300 -0.083 0.000 3.695 282 W HA 0.302 4.962 4.660 0.000 0.000 0.238 282 W C 0.716 176.935 176.519 -0.501 0.000 1.486 282 W CA 0.578 57.752 57.345 -0.285 0.000 2.366 282 W CB 0.284 29.641 29.460 -0.172 0.000 1.392 282 W HN 0.457 nan 8.180 nan 0.000 0.556 283 Q N 2.383 122.112 119.800 -0.118 0.000 2.678 283 Q HA 0.003 4.343 4.340 0.000 0.000 0.222 283 Q C 0.999 177.052 176.000 0.088 0.000 1.281 283 Q CA 0.079 55.863 55.803 -0.031 0.000 0.994 283 Q CB 0.695 29.534 28.738 0.168 0.000 1.452 283 Q HN 0.430 nan 8.270 nan 0.000 0.570 284 Q N -0.210 119.633 119.800 0.072 0.000 2.297 284 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 284 Q C 0.531 176.627 176.000 0.160 0.000 0.962 284 Q CA 0.620 56.500 55.803 0.128 0.000 0.879 284 Q CB 0.195 29.008 28.738 0.125 0.000 0.947 284 Q HN 0.314 nan 8.270 nan 0.000 0.462 285 V N -1.158 118.855 119.914 0.164 0.000 2.815 285 V HA 0.874 4.994 4.120 0.000 0.000 0.314 285 V C -0.458 175.767 176.094 0.219 0.000 1.064 285 V CA -1.040 61.372 62.300 0.188 0.000 0.952 285 V CB 1.597 33.510 31.823 0.149 0.000 1.020 285 V HN 0.119 nan 8.190 nan 0.000 0.439 286 A N 2.192 125.178 122.820 0.276 0.000 2.566 286 A HA 0.904 5.224 4.320 0.000 0.000 0.292 286 A C -1.872 175.972 177.584 0.434 0.000 1.112 286 A CA -0.667 51.539 52.037 0.283 0.000 0.707 286 A CB 2.074 21.174 19.000 0.167 0.000 1.302 286 A HN 1.501 nan 8.150 nan 0.000 0.409 287 Y N 0.513 120.940 120.300 0.211 0.000 2.323 287 Y HA 0.499 5.049 4.550 0.000 0.000 0.322 287 Y C -0.932 175.086 175.900 0.197 0.000 1.133 287 Y CA -0.429 57.818 58.100 0.245 0.000 1.093 287 Y CB 1.132 39.674 38.460 0.136 0.000 1.203 287 Y HN 0.937 nan 8.280 nan 0.000 0.427 288 H N 5.947 124.891 119.070 -0.211 0.000 2.800 288 H HA 0.334 4.890 4.556 0.000 0.000 0.291 288 H C 1.310 176.226 175.328 -0.687 0.000 1.076 288 H CA 0.356 56.229 56.048 -0.293 0.000 1.452 288 H CB 0.915 30.665 29.762 -0.020 0.000 1.461 288 H HN 0.881 nan 8.280 nan 0.000 0.488 289 R N 3.842 123.904 120.500 -0.731 0.000 2.082 289 R HA -0.169 4.171 4.340 0.000 0.000 0.228 289 R C 2.064 178.265 176.300 -0.164 0.000 1.140 289 R CA 1.693 57.498 56.100 -0.490 0.000 0.920 289 R CB -0.555 29.587 30.300 -0.263 0.000 0.828 289 R HN 0.745 nan 8.270 nan 0.000 0.430 290 A N 0.981 123.777 122.820 -0.040 0.000 1.927 290 A HA -0.171 4.149 4.320 0.000 0.000 0.220 290 A C 2.146 179.826 177.584 0.161 0.000 1.185 290 A CA 1.665 53.777 52.037 0.126 0.000 0.639 290 A CB -0.606 18.516 19.000 0.204 0.000 0.820 290 A HN 0.439 nan 8.150 nan 0.000 0.451 291 L N -1.275 120.124 121.223 0.294 0.000 2.591 291 L HA 0.041 4.381 4.340 0.000 0.000 0.228 291 L C 0.461 177.355 176.870 0.040 0.000 1.133 291 L CA 0.348 55.218 54.840 0.050 0.000 0.880 291 L CB -0.384 41.592 42.059 -0.138 0.000 1.033 291 L HN 0.392 nan 8.230 nan 0.000 0.450 292 D N 1.864 122.279 120.400 0.024 0.000 2.704 292 D HA -0.214 4.426 4.640 0.000 0.000 0.232 292 D C 0.128 176.511 176.300 0.137 0.000 1.183 292 D CA 0.786 54.835 54.000 0.081 0.000 0.647 292 D CB -0.213 40.661 40.800 0.125 0.000 1.013 292 D HN 0.327 nan 8.370 nan 0.000 0.415 293 R N 0.117 120.673 120.500 0.093 0.000 2.803 293 R HA 0.755 5.095 4.340 0.000 0.000 0.276 293 R C -0.042 176.386 176.300 0.212 0.000 0.978 293 R CA -1.043 55.092 56.100 0.058 0.000 0.939 293 R CB 1.589 31.812 30.300 -0.129 0.000 1.179 293 R HN 0.102 nan 8.270 nan 0.000 0.472 294 I N 2.163 122.754 120.570 0.035 0.000 2.433 294 I HA 0.336 4.506 4.170 0.000 0.000 0.292 294 I C -1.127 174.932 176.117 -0.096 0.000 1.001 294 I CA -0.873 60.520 61.300 0.155 0.000 1.119 294 I CB 1.328 39.398 38.000 0.115 0.000 1.289 294 I HN 0.406 nan 8.210 nan 0.000 0.438 295 Y N 6.278 126.656 120.300 0.129 0.000 2.335 295 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 295 Y C -0.484 175.478 175.900 0.102 0.000 0.977 295 Y CA -0.890 57.268 58.100 0.097 0.000 1.114 295 Y CB 1.603 40.136 38.460 0.121 0.000 1.182 295 Y HN 0.343 nan 8.280 nan 0.000 0.463 296 L N 3.816 125.149 121.223 0.183 0.000 2.386 296 L HA 0.564 4.905 4.340 0.000 0.000 0.271 296 L C -1.308 175.668 176.870 0.176 0.000 0.993 296 L CA -0.678 54.261 54.840 0.165 0.000 0.819 296 L CB 1.735 43.862 42.059 0.114 0.000 1.294 296 L HN 0.624 nan 8.230 nan 0.000 0.414 297 L N 5.698 127.030 121.223 0.182 0.000 2.315 297 L HA 0.569 4.910 4.340 0.000 0.000 0.283 297 L C -0.410 176.582 176.870 0.203 0.000 1.089 297 L CA -0.334 54.621 54.840 0.192 0.000 0.833 297 L CB 0.928 43.089 42.059 0.169 0.000 1.170 297 L HN 0.590 nan 8.230 nan 0.000 0.442 298 V N 0.380 120.457 119.914 0.273 0.000 3.181 298 V HA 0.788 4.908 4.120 0.000 0.000 0.308 298 V C -1.176 175.134 176.094 0.359 0.000 1.214 298 V CA -0.639 61.846 62.300 0.309 0.000 1.053 298 V CB 2.484 34.535 31.823 0.380 0.000 1.069 298 V HN 0.715 nan 8.190 nan 0.000 0.441 299 D N -0.362 120.098 120.400 0.100 0.000 2.808 299 D HA 0.219 4.859 4.640 0.000 0.000 0.294 299 D C -1.477 174.352 176.300 -0.785 0.000 1.278 299 D CA -0.468 53.282 54.000 -0.417 0.000 0.756 299 D CB 2.107 42.882 40.800 -0.042 0.000 1.271 299 D HN 0.824 nan 8.370 nan 0.000 0.425 300 Q N 0.954 120.073 119.800 -1.135 0.000 2.286 300 Q HA 0.501 4.841 4.340 0.000 0.000 0.257 300 Q C 0.033 175.808 176.000 -0.376 0.000 0.941 300 Q CA -0.009 55.290 55.803 -0.839 0.000 0.912 300 Q CB 1.569 29.826 28.738 -0.801 0.000 1.192 300 Q HN 0.345 nan 8.270 nan 0.000 0.410 301 R N 0.363 120.723 120.500 -0.234 0.000 2.712 301 R HA 0.333 4.673 4.340 0.000 0.000 0.272 301 R C -1.645 174.605 176.300 -0.083 0.000 1.032 301 R CA -0.934 55.090 56.100 -0.127 0.000 0.874 301 R CB 0.816 31.059 30.300 -0.094 0.000 1.256 301 R HN 0.560 nan 8.270 nan 0.000 0.468 302 D N -0.047 120.326 120.400 -0.044 0.000 2.360 302 D HA -0.025 4.615 4.640 0.000 0.000 0.242 302 D C 0.876 177.137 176.300 -0.064 0.000 1.184 302 D CA -0.096 53.891 54.000 -0.021 0.000 0.930 302 D CB 1.199 42.022 40.800 0.039 0.000 1.161 302 D HN 0.626 nan 8.370 nan 0.000 0.447 303 E N 0.493 120.611 120.200 -0.137 0.000 2.409 303 E HA -0.099 4.251 4.350 0.000 0.000 0.198 303 E C 0.221 176.465 176.600 -0.593 0.000 1.024 303 E CA 0.591 56.760 56.400 -0.385 0.000 0.861 303 E CB -0.155 29.236 29.700 -0.514 0.000 0.788 303 E HN 0.573 nan 8.360 nan 0.000 0.521 304 W N 0.734 122.096 121.300 0.103 0.000 2.570 304 W HA 0.375 5.035 4.660 0.000 0.000 0.410 304 W C 0.419 176.980 176.519 0.070 0.000 0.889 304 W CA -0.869 56.573 57.345 0.162 0.000 2.386 304 W CB 0.877 30.410 29.460 0.123 0.000 1.228 304 W HN -0.163 nan 8.180 nan 0.000 0.692 305 R N 0.816 121.394 120.500 0.130 0.000 2.700 305 R HA 0.061 4.401 4.340 0.000 0.000 0.399 305 R C 1.417 177.688 176.300 -0.049 0.000 1.115 305 R CA -0.058 56.050 56.100 0.012 0.000 1.058 305 R CB -0.393 29.917 30.300 0.016 0.000 1.389 305 R HN 0.477 nan 8.270 nan 0.000 0.582 306 H N -0.444 118.565 119.070 -0.102 0.000 2.560 306 H HA 0.037 4.593 4.556 0.000 0.000 0.283 306 H C 0.360 175.670 175.328 -0.029 0.000 1.028 306 H CA 0.591 56.538 56.048 -0.168 0.000 1.221 306 H CB 0.267 29.732 29.762 -0.496 0.000 1.363 306 H HN 0.050 nan 8.280 nan 0.000 0.594 307 K N 1.437 121.733 120.400 -0.173 0.000 2.358 307 K HA 0.079 4.399 4.320 0.000 0.000 0.200 307 K C 0.466 177.096 176.600 0.050 0.000 1.030 307 K CA 0.271 56.567 56.287 0.016 0.000 1.097 307 K CB 0.878 33.401 32.500 0.038 0.000 0.862 307 K HN 0.328 nan 8.250 nan 0.000 0.534 308 T N -0.952 113.610 114.554 0.013 0.000 2.882 308 T HA 0.487 4.837 4.350 0.000 0.000 0.287 308 T C 0.567 175.297 174.700 0.049 0.000 1.014 308 T CA -0.931 61.184 62.100 0.025 0.000 1.049 308 T CB 1.502 70.373 68.868 0.006 0.000 1.001 308 T HN 0.107 nan 8.240 nan 0.000 0.525 309 A N 2.114 124.963 122.820 0.049 0.000 2.448 309 A HA 0.525 4.845 4.320 0.000 0.000 0.239 309 A C 0.569 178.188 177.584 0.058 0.000 1.080 309 A CA -0.507 51.567 52.037 0.061 0.000 0.779 309 A CB -0.265 18.766 19.000 0.052 0.000 1.026 309 A HN 0.895 nan 8.150 nan 0.000 0.499 310 S N -0.498 115.248 115.700 0.076 0.000 2.600 310 S HA 0.573 5.043 4.470 0.000 0.000 0.300 310 S C 0.457 175.098 174.600 0.068 0.000 1.087 310 S CA -0.731 57.529 58.200 0.101 0.000 0.965 310 S CB 1.803 65.093 63.200 0.150 0.000 1.089 310 S HN 0.635 nan 8.310 nan 0.000 0.496 311 R N -0.167 120.374 120.500 0.069 0.000 2.472 311 R HA 0.348 4.688 4.340 0.000 0.000 0.279 311 R C -1.073 174.886 176.300 -0.569 0.000 0.953 311 R CA 0.250 56.197 56.100 -0.256 0.000 1.088 311 R CB 0.282 30.335 30.300 -0.412 0.000 1.197 311 R HN 0.423 nan 8.270 nan 0.000 0.536 312 F N -1.038 118.988 119.950 0.127 0.000 2.603 312 F HA 0.534 5.061 4.527 0.000 0.000 0.317 312 F C -0.306 175.589 175.800 0.160 0.000 1.066 312 F CA -1.351 56.758 58.000 0.182 0.000 0.941 312 F CB 1.672 40.873 39.000 0.335 0.000 1.291 312 F HN -0.454 nan 8.300 nan 0.000 0.472 313 V N 2.190 122.297 119.914 0.322 0.000 2.623 313 V HA 0.609 4.729 4.120 0.000 0.000 0.304 313 V C -1.048 175.067 176.094 0.034 0.000 1.054 313 V CA -0.913 61.511 62.300 0.208 0.000 0.882 313 V CB 2.101 34.077 31.823 0.254 0.000 1.002 313 V HN 0.665 nan 8.190 nan 0.000 0.424 314 V N 3.388 123.294 119.914 -0.012 0.000 2.547 314 V HA 0.875 4.995 4.120 0.000 0.000 0.299 314 V C -0.477 175.482 176.094 -0.224 0.000 1.040 314 V CA -0.694 61.505 62.300 -0.167 0.000 0.913 314 V CB 1.667 33.417 31.823 -0.122 0.000 0.992 314 V HN 0.500 nan 8.190 nan 0.000 0.449 315 V N 5.810 125.501 119.914 -0.372 0.000 2.495 315 V HA 0.744 4.864 4.120 0.000 0.000 0.298 315 V C -0.127 175.770 176.094 -0.328 0.000 1.031 315 V CA -0.415 61.610 62.300 -0.459 0.000 0.871 315 V CB 1.154 32.640 31.823 -0.562 0.000 0.988 315 V HN 1.085 nan 8.190 nan 0.000 0.432 316 L N 0.191 121.245 121.223 -0.282 0.000 2.403 316 L HA 0.782 5.122 4.340 0.000 0.000 0.253 316 L C -0.667 176.125 176.870 -0.130 0.000 1.045 316 L CA -0.749 53.986 54.840 -0.175 0.000 0.845 316 L CB 2.140 44.124 42.059 -0.124 0.000 1.447 316 L HN 0.453 nan 8.230 nan 0.000 0.411 317 D N 0.766 121.116 120.400 -0.082 0.000 2.316 317 D HA 0.320 4.960 4.640 0.000 0.000 0.245 317 D C 0.882 177.178 176.300 -0.007 0.000 1.171 317 D CA 0.380 54.357 54.000 -0.038 0.000 0.856 317 D CB 2.226 43.005 40.800 -0.036 0.000 1.090 317 D HN 0.799 nan 8.370 nan 0.000 0.476 318 A N 5.025 127.874 122.820 0.048 0.000 2.070 318 A HA -0.165 4.155 4.320 0.000 0.000 0.220 318 A C 1.999 179.596 177.584 0.022 0.000 1.159 318 A CA 1.067 53.139 52.037 0.059 0.000 0.656 318 A CB -0.110 18.994 19.000 0.173 0.000 0.800 318 A HN 0.577 nan 8.150 nan 0.000 0.453 319 K N -0.662 119.752 120.400 0.024 0.000 2.166 319 K HA -0.073 4.247 4.320 0.000 0.000 0.201 319 K C 1.873 178.467 176.600 -0.009 0.000 1.052 319 K CA 1.741 58.033 56.287 0.008 0.000 0.969 319 K CB -0.028 32.481 32.500 0.015 0.000 0.761 319 K HN 0.607 nan 8.250 nan 0.000 0.459 320 T N -4.305 110.240 114.554 -0.015 0.000 2.990 320 T HA 0.195 4.546 4.350 0.000 0.000 0.249 320 T C 1.173 175.852 174.700 -0.035 0.000 1.039 320 T CA 0.689 62.774 62.100 -0.025 0.000 1.036 320 T CB 0.590 69.443 68.868 -0.026 0.000 0.994 320 T HN 0.282 nan 8.240 nan 0.000 0.489 321 G N 1.851 110.628 108.800 -0.038 0.000 2.143 321 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 321 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 321 G C -0.210 174.654 174.900 -0.061 0.000 0.991 321 G CA 0.272 45.342 45.100 -0.050 0.000 0.689 321 G HN 0.960 nan 8.290 nan 0.000 0.522 322 E N 0.192 120.356 120.200 -0.060 0.000 2.259 322 E HA 0.494 4.844 4.350 0.000 0.000 0.281 322 E C 0.770 177.315 176.600 -0.091 0.000 1.037 322 E CA -0.981 55.377 56.400 -0.069 0.000 0.854 322 E CB 0.432 30.097 29.700 -0.058 0.000 1.051 322 E HN 0.263 nan 8.360 nan 0.000 0.409 323 R N 4.421 124.859 120.500 -0.103 0.000 2.480 323 R HA -0.005 4.335 4.340 0.000 0.000 0.303 323 R C 0.158 176.378 176.300 -0.133 0.000 0.985 323 R CA 0.565 56.586 56.100 -0.132 0.000 1.051 323 R CB 0.101 30.318 30.300 -0.139 0.000 0.935 323 R HN 0.771 nan 8.270 nan 0.000 0.410 324 L N 2.629 123.753 121.223 -0.165 0.000 2.515 324 L HA 0.434 4.774 4.340 0.000 0.000 0.223 324 L C 0.443 177.208 176.870 -0.174 0.000 1.079 324 L CA 0.445 55.195 54.840 -0.150 0.000 0.857 324 L CB 0.059 42.025 42.059 -0.155 0.000 1.050 324 L HN 0.813 nan 8.230 nan 0.000 0.476 325 A N 0.084 122.745 122.820 -0.265 0.000 2.489 325 A HA 0.526 4.846 4.320 0.000 0.000 0.293 325 A C -1.522 175.781 177.584 -0.469 0.000 1.004 325 A CA -0.606 51.223 52.037 -0.347 0.000 0.626 325 A CB 1.248 19.980 19.000 -0.447 0.000 1.345 325 A HN -0.059 nan 8.150 nan 0.000 0.447 326 K N 0.944 121.093 120.400 -0.419 0.000 2.652 326 K HA 0.615 4.935 4.320 0.000 0.000 0.249 326 K C -1.911 174.660 176.600 -0.049 0.000 0.986 326 K CA -0.394 55.724 56.287 -0.283 0.000 0.867 326 K CB 0.678 33.081 32.500 -0.162 0.000 1.201 326 K HN 0.461 nan 8.250 nan 0.000 0.450 327 F N 1.729 121.742 119.950 0.106 0.000 2.425 327 F HA 0.345 4.872 4.527 0.000 0.000 0.331 327 F C 0.537 176.401 175.800 0.107 0.000 1.085 327 F CA -0.941 57.108 58.000 0.081 0.000 1.028 327 F CB 1.382 40.391 39.000 0.015 0.000 1.177 327 F HN 0.384 nan 8.300 nan 0.000 0.487 328 E N 3.310 123.639 120.200 0.215 0.000 2.136 328 E HA 0.134 4.484 4.350 0.000 0.000 0.246 328 E C 0.657 177.148 176.600 -0.181 0.000 1.017 328 E CA -0.246 56.098 56.400 -0.093 0.000 0.883 328 E CB 0.585 30.270 29.700 -0.026 0.000 1.199 328 E HN 0.497 nan 8.360 nan 0.000 0.447 329 M N 0.353 119.821 119.600 -0.220 0.000 2.327 329 M HA -0.185 4.295 4.480 0.000 0.000 0.258 329 M C 1.718 177.895 176.300 -0.205 0.000 1.079 329 M CA 1.791 56.966 55.300 -0.207 0.000 1.056 329 M CB -1.341 31.146 32.600 -0.189 0.000 1.387 329 M HN 0.798 nan 8.290 nan 0.000 0.423 330 G N -0.677 107.919 108.800 -0.339 0.000 2.212 330 G HA2 -0.272 3.688 3.960 0.000 0.000 0.266 330 G HA3 -0.272 3.688 3.960 0.000 0.000 0.266 330 G C 0.110 174.523 174.900 -0.811 0.000 0.978 330 G CA 0.946 45.747 45.100 -0.499 0.000 0.632 330 G HN 0.586 nan 8.290 nan 0.000 0.537 331 H N -0.866 118.029 119.070 -0.292 0.000 2.977 331 H HA 0.578 5.134 4.556 0.000 0.000 0.350 331 H C -0.850 174.359 175.328 -0.199 0.000 1.238 331 H CA -0.988 54.882 56.048 -0.296 0.000 1.124 331 H CB 0.861 30.257 29.762 -0.609 0.000 1.866 331 H HN 0.041 nan 8.280 nan 0.000 0.550 332 E N 1.892 122.110 120.200 0.030 0.000 2.104 332 E HA 0.119 4.469 4.350 0.000 0.000 0.278 332 E C -0.264 176.368 176.600 0.054 0.000 1.127 332 E CA -0.015 56.400 56.400 0.026 0.000 0.897 332 E CB 0.444 30.169 29.700 0.041 0.000 1.043 332 E HN 0.263 nan 8.360 nan 0.000 0.410 333 I N 2.810 123.411 120.570 0.051 0.000 2.377 333 I HA 0.147 4.318 4.170 0.000 0.000 0.293 333 I C 1.102 177.283 176.117 0.107 0.000 0.987 333 I CA -0.359 60.996 61.300 0.091 0.000 1.185 333 I CB 1.377 39.431 38.000 0.090 0.000 1.341 333 I HN 0.360 nan 8.210 nan 0.000 0.455 334 D N 2.809 123.283 120.400 0.123 0.000 2.323 334 D HA 0.080 4.721 4.640 0.000 0.000 0.218 334 D C 0.174 176.582 176.300 0.180 0.000 0.973 334 D CA 0.863 54.946 54.000 0.138 0.000 0.890 334 D CB 0.990 41.852 40.800 0.104 0.000 1.011 334 D HN 0.408 nan 8.370 nan 0.000 0.499 335 S N -0.228 115.579 115.700 0.179 0.000 2.595 335 S HA 0.661 5.131 4.470 0.000 0.000 0.281 335 S C -0.374 174.341 174.600 0.191 0.000 1.117 335 S CA -0.771 57.547 58.200 0.196 0.000 0.873 335 S CB 2.580 65.919 63.200 0.232 0.000 1.108 335 S HN 0.192 nan 8.310 nan 0.000 0.477 336 I N -0.289 120.397 120.570 0.194 0.000 3.095 336 I HA 0.831 5.001 4.170 0.000 0.000 0.310 336 I C -1.091 175.145 176.117 0.200 0.000 1.196 336 I CA -0.629 60.791 61.300 0.199 0.000 0.985 336 I CB 2.403 40.512 38.000 0.182 0.000 1.250 336 I HN 0.549 nan 8.210 nan 0.000 0.446 337 N N 1.014 119.833 118.700 0.197 0.000 3.348 337 N HA 0.651 5.391 4.740 0.000 0.000 0.233 337 N C -1.748 173.824 175.510 0.103 0.000 1.440 337 N CA -0.177 52.982 53.050 0.181 0.000 0.887 337 N CB 2.449 41.090 38.487 0.257 0.000 1.410 337 N HN 0.859 nan 8.380 nan 0.000 0.502 338 V N -1.399 118.520 119.914 0.008 0.000 3.141 338 V HA 0.847 4.967 4.120 0.000 0.000 0.312 338 V C 0.240 176.320 176.094 -0.023 0.000 1.157 338 V CA -0.729 61.467 62.300 -0.173 0.000 1.041 338 V CB 1.104 32.724 31.823 -0.339 0.000 1.071 338 V HN 0.780 nan 8.190 nan 0.000 0.441 339 S N 0.697 116.338 115.700 -0.098 0.000 2.632 339 S HA 0.428 4.898 4.470 0.000 0.000 0.271 339 S C 0.223 174.835 174.600 0.021 0.000 1.260 339 S CA -0.604 57.620 58.200 0.039 0.000 1.010 339 S CB 1.444 64.653 63.200 0.015 0.000 0.965 339 S HN 0.773 nan 8.310 nan 0.000 0.534 340 Q N 0.796 120.576 119.800 -0.033 0.000 2.319 340 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 340 Q C 0.018 175.985 176.000 -0.055 0.000 0.896 340 Q CA 0.108 55.771 55.803 -0.233 0.000 0.942 340 Q CB -0.341 28.261 28.738 -0.226 0.000 1.083 340 Q HN 0.897 nan 8.270 nan 0.000 0.510 341 D N 0.092 120.543 120.400 0.085 0.000 2.372 341 D HA -0.078 4.562 4.640 0.000 0.000 0.243 341 D C 0.994 177.403 176.300 0.182 0.000 1.297 341 D CA -0.246 53.816 54.000 0.104 0.000 0.958 341 D CB 0.969 41.808 40.800 0.065 0.000 1.114 341 D HN -0.045 nan 8.370 nan 0.000 0.496 342 E N -0.407 119.853 120.200 0.101 0.000 2.035 342 E HA -0.254 4.096 4.350 0.000 0.000 0.204 342 E C 0.047 176.653 176.600 0.010 0.000 1.025 342 E CA 1.375 57.813 56.400 0.064 0.000 0.835 342 E CB 0.111 29.831 29.700 0.034 0.000 0.764 342 E HN 0.154 nan 8.360 nan 0.000 0.457 343 K N 1.365 121.768 120.400 0.005 0.000 2.432 343 K HA 0.245 4.565 4.320 0.000 0.000 0.226 343 K C -2.436 174.153 176.600 -0.019 0.000 1.057 343 K CA -2.151 54.122 56.287 -0.023 0.000 1.034 343 K CB 1.562 34.053 32.500 -0.015 0.000 1.561 343 K HN 0.176 nan 8.250 nan 0.000 0.492 344 P HA 0.005 nan 4.420 nan 0.000 0.269 344 P C -0.642 176.598 177.300 -0.099 0.000 1.215 344 P CA -0.497 62.589 63.100 -0.023 0.000 0.780 344 P CB 0.854 32.587 31.700 0.055 0.000 0.898 345 L N 2.043 123.145 121.223 -0.202 0.000 2.325 345 L HA 0.358 4.698 4.340 0.000 0.000 0.279 345 L C 0.461 177.047 176.870 -0.472 0.000 1.054 345 L CA -0.364 54.286 54.840 -0.317 0.000 0.804 345 L CB 0.763 42.577 42.059 -0.409 0.000 1.200 345 L HN 0.330 nan 8.230 nan 0.000 0.436 346 L N 3.974 125.028 121.223 -0.283 0.000 2.264 346 L HA 0.375 4.715 4.340 0.000 0.000 0.287 346 L C -1.088 175.729 176.870 -0.089 0.000 1.039 346 L CA -0.622 54.100 54.840 -0.196 0.000 0.829 346 L CB 0.299 42.355 42.059 -0.006 0.000 1.211 346 L HN 0.457 nan 8.230 nan 0.000 0.427 347 Y N 3.436 123.787 120.300 0.086 0.000 2.359 347 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 347 Y C 0.653 176.648 175.900 0.157 0.000 1.058 347 Y CA -0.678 57.495 58.100 0.122 0.000 1.244 347 Y CB 1.179 39.687 38.460 0.080 0.000 1.187 347 Y HN 0.580 nan 8.280 nan 0.000 0.510 348 A N 5.136 128.194 122.820 0.397 0.000 2.360 348 A HA 0.566 4.886 4.320 0.000 0.000 0.309 348 A C -1.414 176.369 177.584 0.331 0.000 1.311 348 A CA -0.641 51.594 52.037 0.329 0.000 0.805 348 A CB 0.201 19.405 19.000 0.341 0.000 1.144 348 A HN 0.648 nan 8.150 nan 0.000 0.486 349 L N 2.647 124.010 121.223 0.233 0.000 2.289 349 L HA 0.689 5.029 4.340 0.000 0.000 0.285 349 L C 0.264 177.232 176.870 0.163 0.000 1.049 349 L CA 0.222 55.161 54.840 0.165 0.000 0.804 349 L CB 1.764 43.883 42.059 0.100 0.000 1.195 349 L HN 0.489 nan 8.230 nan 0.000 0.428 350 S N 2.335 118.127 115.700 0.154 0.000 2.474 350 S HA 0.347 4.817 4.470 0.000 0.000 0.321 350 S C 0.865 175.495 174.600 0.050 0.000 1.080 350 S CA -0.344 57.936 58.200 0.133 0.000 1.106 350 S CB 0.974 64.307 63.200 0.222 0.000 0.984 350 S HN 0.831 nan 8.310 nan 0.000 0.464 351 T N 4.235 118.806 114.554 0.028 0.000 2.867 351 T HA 0.014 4.364 4.350 0.000 0.000 0.268 351 T C 1.904 176.621 174.700 0.028 0.000 1.057 351 T CA 1.438 63.530 62.100 -0.013 0.000 1.136 351 T CB -0.416 68.424 68.868 -0.045 0.000 0.874 351 T HN 0.757 nan 8.240 nan 0.000 0.466 352 G N 1.172 110.002 108.800 0.049 0.000 2.408 352 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 352 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 352 G C 1.175 176.104 174.900 0.048 0.000 1.156 352 G CA 0.373 45.507 45.100 0.057 0.000 0.793 352 G HN 0.387 nan 8.290 nan 0.000 0.535 353 D N 0.593 121.024 120.400 0.053 0.000 2.340 353 D HA 0.057 4.697 4.640 0.000 0.000 0.220 353 D C 0.546 176.826 176.300 -0.033 0.000 1.039 353 D CA 0.126 54.147 54.000 0.035 0.000 0.866 353 D CB 0.137 40.996 40.800 0.099 0.000 0.913 353 D HN 0.212 nan 8.370 nan 0.000 0.523 354 K N 0.261 120.635 120.400 -0.044 0.000 3.078 354 K HA -0.151 4.170 4.320 0.000 0.000 0.261 354 K C -0.515 175.965 176.600 -0.199 0.000 0.947 354 K CA 0.586 56.802 56.287 -0.118 0.000 0.702 354 K CB -1.629 30.805 32.500 -0.110 0.000 1.318 354 K HN 0.057 nan 8.250 nan 0.000 0.473 355 T N 0.258 114.697 114.554 -0.192 0.000 2.900 355 T HA 0.546 4.896 4.350 0.000 0.000 0.295 355 T C -1.123 173.366 174.700 -0.351 0.000 1.044 355 T CA -0.885 61.003 62.100 -0.353 0.000 0.995 355 T CB 1.744 70.294 68.868 -0.530 0.000 1.072 355 T HN 0.191 nan 8.240 nan 0.000 0.473 356 L N 3.341 124.322 121.223 -0.402 0.000 2.280 356 L HA 0.572 4.912 4.340 0.000 0.000 0.287 356 L C -1.628 175.056 176.870 -0.310 0.000 1.023 356 L CA -0.470 54.232 54.840 -0.229 0.000 0.819 356 L CB 0.172 42.123 42.059 -0.180 0.000 1.212 356 L HN 0.592 nan 8.230 nan 0.000 0.420 357 Y N 5.590 125.900 120.300 0.017 0.000 2.320 357 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 357 Y C 0.103 176.062 175.900 0.098 0.000 1.055 357 Y CA -0.436 57.669 58.100 0.008 0.000 1.143 357 Y CB 1.137 39.650 38.460 0.090 0.000 1.193 357 Y HN 0.401 nan 8.280 nan 0.000 0.477 358 I N 4.765 125.382 120.570 0.078 0.000 2.330 358 I HA 0.291 4.461 4.170 0.000 0.000 0.289 358 I C -0.122 175.927 176.117 -0.114 0.000 1.001 358 I CA -0.485 60.873 61.300 0.097 0.000 1.193 358 I CB 0.619 38.683 38.000 0.106 0.000 1.345 358 I HN 0.633 nan 8.210 nan 0.000 0.461 359 H N 3.234 122.308 119.070 0.007 0.000 2.693 359 H HA 0.277 4.833 4.556 0.000 0.000 0.348 359 H C -1.118 174.144 175.328 -0.110 0.000 1.222 359 H CA -0.708 55.308 56.048 -0.054 0.000 1.270 359 H CB 2.359 32.080 29.762 -0.068 0.000 1.798 359 H HN 0.494 nan 8.280 nan 0.000 0.592 360 D N -0.142 120.259 120.400 0.002 0.000 2.359 360 D HA 0.273 4.913 4.640 0.000 0.000 0.230 360 D C 0.817 177.075 176.300 -0.069 0.000 1.118 360 D CA -0.332 53.636 54.000 -0.053 0.000 0.844 360 D CB 1.017 41.778 40.800 -0.066 0.000 1.059 360 D HN 0.578 nan 8.370 nan 0.000 0.493 361 A N 3.718 126.526 122.820 -0.019 0.000 2.084 361 A HA -0.211 4.109 4.320 0.000 0.000 0.221 361 A C 1.897 179.608 177.584 0.212 0.000 1.161 361 A CA 1.541 53.642 52.037 0.108 0.000 0.653 361 A CB -0.424 18.614 19.000 0.064 0.000 0.802 361 A HN 0.658 nan 8.150 nan 0.000 0.457 362 E N 0.352 120.603 120.200 0.085 0.000 2.021 362 E HA -0.100 4.250 4.350 0.000 0.000 0.189 362 E C 2.365 179.040 176.600 0.126 0.000 0.980 362 E CA 1.855 58.327 56.400 0.120 0.000 0.803 362 E CB -0.239 29.487 29.700 0.043 0.000 0.766 362 E HN 0.625 nan 8.360 nan 0.000 0.449 363 S N -1.874 113.783 115.700 -0.072 0.000 2.439 363 S HA 0.234 4.704 4.470 0.000 0.000 0.224 363 S C 1.795 175.971 174.600 -0.707 0.000 1.029 363 S CA 0.757 58.858 58.200 -0.164 0.000 0.946 363 S CB 0.379 63.516 63.200 -0.105 0.000 0.797 363 S HN 0.535 nan 8.310 nan 0.000 0.504 364 G N 1.385 109.608 108.800 -0.962 0.000 2.234 364 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 364 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 364 G C -0.082 174.597 174.900 -0.368 0.000 0.997 364 G CA 0.179 44.453 45.100 -1.378 0.000 0.623 364 G HN 0.804 nan 8.290 nan 0.000 0.514 365 E N 1.486 121.552 120.200 -0.224 0.000 2.608 365 E HA 0.115 4.465 4.350 0.000 0.000 0.259 365 E C 0.242 176.853 176.600 0.018 0.000 0.951 365 E CA 0.227 56.596 56.400 -0.051 0.000 0.945 365 E CB 0.198 29.858 29.700 -0.067 0.000 0.916 365 E HN 0.482 nan 8.360 nan 0.000 0.477 366 E N 3.735 123.923 120.200 -0.019 0.000 2.290 366 E HA 0.009 4.359 4.350 0.000 0.000 0.277 366 E C 0.176 176.670 176.600 -0.178 0.000 1.035 366 E CA -0.451 55.749 56.400 -0.334 0.000 0.873 366 E CB 0.689 30.228 29.700 -0.269 0.000 1.029 366 E HN 0.503 nan 8.360 nan 0.000 0.419 367 L N 4.634 125.744 121.223 -0.188 0.000 2.362 367 L HA 0.208 4.548 4.340 0.000 0.000 0.204 367 L C 0.870 177.694 176.870 -0.077 0.000 1.060 367 L CA 0.941 55.724 54.840 -0.096 0.000 0.827 367 L CB -0.282 41.734 42.059 -0.071 0.000 1.027 367 L HN 0.599 nan 8.230 nan 0.000 0.474 368 R N -1.678 118.768 120.500 -0.090 0.000 2.756 368 R HA 0.664 5.004 4.340 0.000 0.000 0.273 368 R C -1.300 174.943 176.300 -0.094 0.000 1.030 368 R CA -0.371 55.687 56.100 -0.071 0.000 0.887 368 R CB 1.360 31.627 30.300 -0.054 0.000 1.274 368 R HN -0.071 nan 8.270 nan 0.000 0.461 369 S N -0.424 115.197 115.700 -0.131 0.000 2.607 369 S HA 0.721 5.191 4.470 0.000 0.000 0.273 369 S C -1.165 173.295 174.600 -0.235 0.000 1.148 369 S CA -0.761 57.290 58.200 -0.248 0.000 0.833 369 S CB 2.178 65.132 63.200 -0.410 0.000 1.130 369 S HN 0.446 nan 8.310 nan 0.000 0.470 370 V N 2.952 122.685 119.914 -0.302 0.000 2.524 370 V HA 0.511 4.631 4.120 0.000 0.000 0.297 370 V C -0.685 175.215 176.094 -0.323 0.000 1.035 370 V CA -0.733 61.414 62.300 -0.255 0.000 0.867 370 V CB 1.035 32.725 31.823 -0.221 0.000 1.004 370 V HN 1.056 nan 8.190 nan 0.000 0.426 371 N N 2.688 121.225 118.700 -0.273 0.000 2.643 371 N HA 0.382 5.122 4.740 0.000 0.000 0.305 371 N C 0.043 175.404 175.510 -0.248 0.000 1.283 371 N CA -0.876 52.013 53.050 -0.269 0.000 0.946 371 N CB 0.205 38.567 38.487 -0.208 0.000 1.149 371 N HN 0.562 nan 8.380 nan 0.000 0.600 372 Q N -1.801 117.874 119.800 -0.208 0.000 2.453 372 Q HA -0.148 4.192 4.340 0.000 0.000 0.294 372 Q C -1.016 174.801 176.000 -0.305 0.000 1.295 372 Q CA 0.219 55.912 55.803 -0.183 0.000 0.853 372 Q CB -1.619 27.053 28.738 -0.110 0.000 1.193 372 Q HN 0.357 nan 8.270 nan 0.000 0.461 373 L N 0.692 121.635 121.223 -0.467 0.000 2.449 373 L HA 0.443 4.783 4.340 0.000 0.000 0.255 373 L C 1.271 177.784 176.870 -0.595 0.000 1.167 373 L CA 1.661 55.937 54.840 -0.940 0.000 1.090 373 L CB 0.187 41.709 42.059 -0.896 0.000 1.385 373 L HN 0.471 nan 8.230 nan 0.000 0.411 374 G N 0.671 109.309 108.800 -0.270 0.000 2.642 374 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 374 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 374 G C 0.685 175.387 174.900 -0.330 0.000 1.338 374 G CA 0.006 44.987 45.100 -0.198 0.000 0.883 374 G HN 0.474 nan 8.290 nan 0.000 0.570 375 H N 0.406 119.484 119.070 0.014 0.000 2.604 375 H HA 0.351 4.907 4.556 0.000 0.000 0.273 375 H C 1.774 177.090 175.328 -0.021 0.000 0.971 375 H CA 1.243 57.310 56.048 0.031 0.000 1.249 375 H CB 1.011 30.823 29.762 0.084 0.000 1.449 375 H HN 1.253 nan 8.280 nan 0.000 0.512 376 G N 2.731 111.457 108.800 -0.124 0.000 4.379 376 G HA2 0.147 4.107 3.960 0.000 0.000 0.243 376 G HA3 0.147 4.107 3.960 0.000 0.000 0.243 376 G C -2.999 171.730 174.900 -0.286 0.000 1.009 376 G CA -0.794 44.081 45.100 -0.375 0.000 0.646 376 G HN -0.087 nan 8.290 nan 0.000 0.475 377 P HA 0.053 nan 4.420 nan 0.000 0.264 377 P C -0.173 177.053 177.300 -0.124 0.000 1.193 377 P CA 0.580 63.602 63.100 -0.131 0.000 0.763 377 P CB 1.952 33.560 31.700 -0.155 0.000 0.810 378 Q N 1.163 120.910 119.800 -0.087 0.000 2.360 378 Q HA 0.155 4.496 4.340 0.000 0.000 0.261 378 Q C -0.103 176.006 176.000 0.181 0.000 0.802 378 Q CA 0.128 55.894 55.803 -0.062 0.000 0.983 378 Q CB 0.921 29.436 28.738 -0.372 0.000 1.211 378 Q HN 0.256 nan 8.270 nan 0.000 0.523 379 V N 2.306 122.324 119.914 0.174 0.000 2.398 379 V HA 0.399 4.519 4.120 0.000 0.000 0.286 379 V C -0.428 175.755 176.094 0.148 0.000 1.026 379 V CA -0.388 62.048 62.300 0.226 0.000 0.868 379 V CB 1.518 33.476 31.823 0.226 0.000 0.982 379 V HN 0.163 nan 8.190 nan 0.000 0.443 380 I N 4.194 124.855 120.570 0.152 0.000 2.377 380 I HA 0.579 4.749 4.170 0.000 0.000 0.293 380 I C -0.019 176.166 176.117 0.113 0.000 0.987 380 I CA -0.032 61.330 61.300 0.104 0.000 1.185 380 I CB 2.018 40.088 38.000 0.118 0.000 1.341 380 I HN 0.541 nan 8.210 nan 0.000 0.455 381 T N 3.181 117.796 114.554 0.102 0.000 2.933 381 T HA 0.595 4.945 4.350 0.000 0.000 0.305 381 T C -0.299 174.492 174.700 0.152 0.000 1.092 381 T CA -0.701 61.456 62.100 0.093 0.000 1.008 381 T CB 2.067 70.939 68.868 0.007 0.000 1.102 381 T HN 0.765 nan 8.240 nan 0.000 0.469 382 T N -0.814 113.818 114.554 0.130 0.000 2.838 382 T HA 0.888 5.238 4.350 0.000 0.000 0.292 382 T C -0.937 173.818 174.700 0.091 0.000 1.113 382 T CA -1.003 61.197 62.100 0.166 0.000 1.008 382 T CB 1.768 70.756 68.868 0.201 0.000 1.259 382 T HN 0.803 nan 8.240 nan 0.000 0.520 383 A N 0.404 123.279 122.820 0.092 0.000 2.337 383 A HA 0.645 4.965 4.320 0.000 0.000 0.329 383 A C -0.400 177.199 177.584 0.024 0.000 1.146 383 A CA -0.645 51.411 52.037 0.033 0.000 0.800 383 A CB 1.092 20.108 19.000 0.026 0.000 1.220 383 A HN 0.856 nan 8.150 nan 0.000 0.472 384 D N 3.347 123.746 120.400 -0.002 0.000 2.639 384 D HA 0.325 4.965 4.640 0.000 0.000 0.233 384 D C 0.233 176.522 176.300 -0.019 0.000 1.161 384 D CA 0.065 54.051 54.000 -0.024 0.000 1.003 384 D CB -0.172 40.605 40.800 -0.038 0.000 1.034 384 D HN 0.507 nan 8.370 nan 0.000 0.514 385 M N 0.359 119.956 119.600 -0.005 0.000 2.103 385 M HA 0.350 4.830 4.480 0.000 0.000 0.291 385 M C 1.286 177.585 176.300 -0.002 0.000 1.216 385 M CA 0.148 55.448 55.300 -0.001 0.000 1.132 385 M CB 0.461 33.068 32.600 0.012 0.000 1.396 385 M HN 0.354 nan 8.290 nan 0.000 0.479 386 G N 0.000 108.802 108.800 0.003 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G CA 0.000 45.103 45.100 0.005 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925