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 2hoi_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TATLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.612 174.600 0.020 0.000 1.055 20 S CA 0.000 58.205 58.200 0.008 0.000 1.107 20 S CB 0.000 63.201 63.200 0.002 0.000 0.593 21 D N 1.897 122.307 120.400 0.017 0.000 2.183 21 D HA 0.015 4.655 4.640 0.000 0.000 0.203 21 D C 1.713 178.029 176.300 0.026 0.000 0.969 21 D CA 0.930 54.942 54.000 0.021 0.000 0.842 21 D CB -0.054 40.756 40.800 0.017 0.000 0.957 21 D HN 0.493 nan 8.370 nan 0.000 0.484 22 E N 0.576 120.791 120.200 0.025 0.000 2.077 22 E HA -0.106 4.244 4.350 0.000 0.000 0.193 22 E C 2.420 179.045 176.600 0.040 0.000 0.989 22 E CA 0.375 56.794 56.400 0.031 0.000 0.800 22 E CB -0.268 29.447 29.700 0.026 0.000 0.746 22 E HN 0.176 nan 8.360 nan 0.000 0.452 23 V N 1.135 121.076 119.914 0.044 0.000 2.295 23 V HA -0.228 3.892 4.120 0.000 0.000 0.246 23 V C 2.595 178.727 176.094 0.063 0.000 1.049 23 V CA 1.893 64.233 62.300 0.068 0.000 1.024 23 V CB -0.470 31.408 31.823 0.092 0.000 0.648 23 V HN 0.161 nan 8.190 nan 0.000 0.447 24 R N -0.042 120.488 120.500 0.049 0.000 2.096 24 R HA -0.165 4.175 4.340 0.000 0.000 0.235 24 R C 2.481 178.802 176.300 0.034 0.000 1.127 24 R CA 1.444 57.562 56.100 0.030 0.000 0.968 24 R CB -0.199 30.114 30.300 0.023 0.000 0.861 24 R HN 0.372 nan 8.270 nan 0.000 0.440 25 K N 0.313 120.738 120.400 0.041 0.000 2.062 25 K HA -0.112 4.208 4.320 0.000 0.000 0.205 25 K C 1.383 178.021 176.600 0.064 0.000 1.051 25 K CA 1.283 57.599 56.287 0.049 0.000 0.941 25 K CB -0.062 32.464 32.500 0.043 0.000 0.719 25 K HN 0.167 nan 8.250 nan 0.000 0.440 26 N N 1.231 119.969 118.700 0.064 0.000 2.120 26 N HA -0.148 4.592 4.740 0.000 0.000 0.188 26 N C 1.752 177.317 175.510 0.092 0.000 1.024 26 N CA 0.804 53.899 53.050 0.076 0.000 0.852 26 N CB -0.240 38.288 38.487 0.069 0.000 1.003 26 N HN 0.100 nan 8.380 nan 0.000 0.424 27 L N 0.564 121.832 121.223 0.075 0.000 2.093 27 L HA 0.014 4.354 4.340 0.000 0.000 0.208 27 L C 2.267 179.221 176.870 0.139 0.000 1.085 27 L CA 1.085 55.974 54.840 0.083 0.000 0.755 27 L CB -0.996 41.068 42.059 0.008 0.000 0.904 27 L HN 0.118 nan 8.230 nan 0.000 0.435 28 M N -0.432 119.235 119.600 0.111 0.000 2.108 28 M HA -0.216 4.264 4.480 0.000 0.000 0.261 28 M C 1.762 178.180 176.300 0.198 0.000 1.066 28 M CA 1.651 57.037 55.300 0.144 0.000 1.107 28 M CB -0.407 32.248 32.600 0.093 0.000 1.356 28 M HN 0.194 nan 8.290 nan 0.000 0.406 29 D N -0.800 119.695 120.400 0.159 0.000 2.144 29 D HA -0.174 4.466 4.640 0.000 0.000 0.200 29 D C 2.011 178.436 176.300 0.208 0.000 0.978 29 D CA 1.212 55.305 54.000 0.156 0.000 0.833 29 D CB -0.306 40.568 40.800 0.123 0.000 0.961 29 D HN 0.437 nan 8.370 nan 0.000 0.470 30 M N -0.392 119.360 119.600 0.254 0.000 2.099 30 M HA -0.150 4.330 4.480 0.000 0.000 0.262 30 M C 2.077 178.651 176.300 0.458 0.000 1.067 30 M CA 1.110 56.621 55.300 0.353 0.000 1.124 30 M CB -0.104 32.657 32.600 0.269 0.000 1.353 30 M HN -0.060 nan 8.290 nan 0.000 0.410 31 F N 0.644 120.735 119.950 0.234 0.000 2.186 31 F HA -0.190 4.337 4.527 0.000 0.000 0.299 31 F C 2.497 178.300 175.800 0.005 0.000 1.090 31 F CA 1.681 59.711 58.000 0.050 0.000 1.307 31 F CB -0.433 38.552 39.000 -0.024 0.000 1.019 31 F HN 0.066 nan 8.300 nan 0.000 0.489 32 R N 0.218 120.764 120.500 0.076 0.000 2.091 32 R HA -0.152 4.189 4.340 0.000 0.000 0.238 32 R C 0.378 176.637 176.300 -0.068 0.000 1.136 32 R CA 1.901 57.985 56.100 -0.027 0.000 0.959 32 R CB -0.439 29.912 30.300 0.084 0.000 0.856 32 R HN 0.188 nan 8.270 nan 0.000 0.437 33 D N 0.326 120.756 120.400 0.050 0.000 2.894 33 D HA 0.014 4.654 4.640 0.000 0.000 0.248 33 D C 0.875 177.288 176.300 0.189 0.000 1.291 33 D CA -0.023 54.027 54.000 0.083 0.000 0.840 33 D CB 0.396 41.264 40.800 0.113 0.000 1.044 33 D HN 0.404 nan 8.370 nan 0.000 0.484 34 R N -0.067 120.471 120.500 0.062 0.000 2.193 34 R HA -0.098 4.242 4.340 0.000 0.000 0.229 34 R C 1.224 177.721 176.300 0.327 0.000 1.110 34 R CA 0.986 57.201 56.100 0.192 0.000 0.988 34 R CB -0.151 29.776 30.300 -0.621 0.000 0.871 34 R HN 0.140 nan 8.270 nan 0.000 0.458 35 Q N 0.321 120.193 119.800 0.120 0.000 2.436 35 Q HA 0.076 4.416 4.340 0.000 0.000 0.209 35 Q C 1.962 178.034 176.000 0.120 0.000 0.965 35 Q CA 0.849 56.714 55.803 0.104 0.000 0.910 35 Q CB 0.216 28.963 28.738 0.015 0.000 0.980 35 Q HN 0.562 nan 8.270 nan 0.000 0.491 36 A N 0.097 122.985 122.820 0.114 0.000 2.067 36 A HA -0.037 4.283 4.320 0.000 0.000 0.219 36 A C 0.370 177.786 177.584 -0.280 0.000 1.158 36 A CA 0.814 52.787 52.037 -0.106 0.000 0.661 36 A CB 0.004 18.878 19.000 -0.210 0.000 0.801 36 A HN 0.175 nan 8.150 nan 0.000 0.452 37 F N -1.327 118.729 119.950 0.177 0.000 2.497 37 F HA 0.510 5.037 4.527 0.000 0.000 0.331 37 F C 0.947 176.846 175.800 0.166 0.000 1.060 37 F CA -0.661 57.409 58.000 0.117 0.000 0.989 37 F CB 1.233 40.219 39.000 -0.024 0.000 1.245 37 F HN -0.098 nan 8.300 nan 0.000 0.486 38 S N 0.341 116.220 115.700 0.298 0.000 2.580 38 S HA 0.084 4.554 4.470 0.000 0.000 0.274 38 S C 1.051 175.813 174.600 0.269 0.000 1.329 38 S CA -0.469 57.867 58.200 0.227 0.000 1.036 38 S CB 0.546 63.870 63.200 0.207 0.000 0.919 38 S HN 0.690 nan 8.310 nan 0.000 0.515 39 E N 2.919 123.198 120.200 0.130 0.000 2.160 39 E HA -0.231 4.119 4.350 0.000 0.000 0.195 39 E C 1.258 177.883 176.600 0.042 0.000 0.991 39 E CA 1.675 58.116 56.400 0.069 0.000 0.810 39 E CB -0.391 29.220 29.700 -0.148 0.000 0.742 39 E HN 0.770 nan 8.360 nan 0.000 0.466 40 H N 0.621 119.786 119.070 0.159 0.000 2.395 40 H HA 0.006 4.562 4.556 0.000 0.000 0.299 40 H C 2.121 177.501 175.328 0.087 0.000 1.070 40 H CA 1.738 57.852 56.048 0.110 0.000 1.356 40 H CB -0.342 29.468 29.762 0.079 0.000 1.401 40 H HN 0.232 nan 8.280 nan 0.000 0.524 41 T N 0.444 115.100 114.554 0.170 0.000 2.708 41 T HA -0.187 4.163 4.350 0.000 0.000 0.266 41 T C 1.882 176.525 174.700 -0.095 0.000 1.037 41 T CA 1.328 63.428 62.100 -0.001 0.000 1.146 41 T CB -0.448 68.383 68.868 -0.061 0.000 0.865 41 T HN 0.434 nan 8.240 nan 0.000 0.435 42 W N 1.605 122.928 121.300 0.039 0.000 2.355 42 W HA -0.011 4.649 4.660 0.000 0.000 0.309 42 W C 2.634 179.166 176.519 0.022 0.000 1.206 42 W CA 0.834 58.188 57.345 0.014 0.000 1.284 42 W CB -0.196 29.277 29.460 0.022 0.000 1.145 42 W HN 0.130 nan 8.180 nan 0.000 0.502 43 K N -0.338 120.218 120.400 0.261 0.000 2.103 43 K HA -0.236 4.084 4.320 0.000 0.000 0.207 43 K C 1.902 178.571 176.600 0.115 0.000 1.048 43 K CA 1.509 57.898 56.287 0.171 0.000 0.930 43 K CB -0.251 32.343 32.500 0.157 0.000 0.716 43 K HN 0.045 nan 8.250 nan 0.000 0.444 44 M N 0.763 120.415 119.600 0.087 0.000 2.288 44 M HA -0.076 4.404 4.480 0.000 0.000 0.266 44 M C 2.112 178.405 176.300 -0.011 0.000 1.072 44 M CA 0.871 56.186 55.300 0.025 0.000 1.132 44 M CB -0.808 31.798 32.600 0.010 0.000 1.386 44 M HN 0.257 nan 8.290 nan 0.000 0.432 45 L N 0.319 121.539 121.223 -0.005 0.000 1.990 45 L HA -0.263 4.077 4.340 0.000 0.000 0.213 45 L C 2.182 179.079 176.870 0.045 0.000 1.072 45 L CA 1.728 56.561 54.840 -0.012 0.000 0.755 45 L CB -0.418 41.608 42.059 -0.056 0.000 0.889 45 L HN 0.270 nan 8.230 nan 0.000 0.432 46 L N -1.181 120.096 121.223 0.091 0.000 2.056 46 L HA -0.215 4.125 4.340 0.000 0.000 0.207 46 L C 2.801 179.693 176.870 0.037 0.000 1.078 46 L CA 1.318 56.203 54.840 0.075 0.000 0.749 46 L CB -0.751 41.366 42.059 0.096 0.000 0.901 46 L HN 0.293 nan 8.230 nan 0.000 0.433 47 S N -0.044 115.675 115.700 0.031 0.000 2.359 47 S HA -0.158 4.312 4.470 0.000 0.000 0.224 47 S C 1.995 176.590 174.600 -0.008 0.000 1.035 47 S CA 1.472 59.681 58.200 0.016 0.000 1.018 47 S CB -0.162 63.045 63.200 0.011 0.000 0.876 47 S HN 0.174 nan 8.310 nan 0.000 0.448 48 V N 0.960 120.826 119.914 -0.079 0.000 2.343 48 V HA -0.197 3.923 4.120 0.000 0.000 0.247 48 V C 2.686 178.839 176.094 0.098 0.000 1.051 48 V CA 1.833 64.058 62.300 -0.125 0.000 1.036 48 V CB -0.995 30.705 31.823 -0.205 0.000 0.654 48 V HN 0.672 nan 8.190 nan 0.000 0.451 49 C N -0.317 119.039 119.300 0.094 0.000 2.413 49 C HA -0.164 4.296 4.460 0.000 0.000 0.276 49 C C 2.915 177.914 174.990 0.015 0.000 1.236 49 C CA 1.062 60.153 59.018 0.121 0.000 1.735 49 C CB -1.160 26.605 27.740 0.041 0.000 2.031 49 C HN 0.506 nan 8.230 nan 0.000 0.474 50 R N 0.487 120.982 120.500 -0.007 0.000 2.080 50 R HA -0.165 4.175 4.340 0.000 0.000 0.236 50 R C 2.535 178.869 176.300 0.056 0.000 1.137 50 R CA 1.864 57.950 56.100 -0.025 0.000 0.943 50 R CB -0.759 29.542 30.300 0.001 0.000 0.846 50 R HN 0.571 nan 8.270 nan 0.000 0.431 51 S N 0.529 116.331 115.700 0.171 0.000 2.353 51 S HA -0.205 4.265 4.470 0.000 0.000 0.222 51 S C 1.671 176.480 174.600 0.349 0.000 1.035 51 S CA 1.311 59.708 58.200 0.327 0.000 1.025 51 S CB -0.381 63.122 63.200 0.505 0.000 0.902 51 S HN 0.634 nan 8.310 nan 0.000 0.440 52 W N 1.823 123.143 121.300 0.034 0.000 2.381 52 W HA -0.064 4.596 4.660 0.000 0.000 0.301 52 W C 2.221 178.721 176.519 -0.031 0.000 1.205 52 W CA 1.143 58.327 57.345 -0.267 0.000 1.285 52 W CB -0.667 28.633 29.460 -0.268 0.000 1.133 52 W HN 0.468 nan 8.180 nan 0.000 0.521 53 A N 1.207 123.866 122.820 -0.269 0.000 1.930 53 A HA -0.025 4.295 4.320 0.000 0.000 0.217 53 A C 2.162 179.573 177.584 -0.288 0.000 1.175 53 A CA 2.299 54.061 52.037 -0.458 0.000 0.627 53 A CB -1.245 17.365 19.000 -0.651 0.000 0.815 53 A HN 0.339 nan 8.150 nan 0.000 0.443 54 A N -1.536 121.205 122.820 -0.132 0.000 1.898 54 A HA -0.145 4.175 4.320 0.000 0.000 0.216 54 A C 1.999 179.553 177.584 -0.049 0.000 1.181 54 A CA 1.446 53.443 52.037 -0.066 0.000 0.620 54 A CB -0.903 18.108 19.000 0.019 0.000 0.819 54 A HN 0.846 nan 8.150 nan 0.000 0.442 55 W N 0.010 121.208 121.300 -0.170 0.000 2.363 55 W HA -0.213 4.447 4.660 0.000 0.000 0.296 55 W C 2.180 178.522 176.519 -0.294 0.000 1.212 55 W CA 1.728 58.950 57.345 -0.204 0.000 1.260 55 W CB -0.425 28.993 29.460 -0.070 0.000 1.131 55 W HN 0.350 nan 8.180 nan 0.000 0.530 56 C N 0.255 119.380 119.300 -0.293 0.000 2.446 56 C HA -0.122 4.338 4.460 0.000 0.000 0.277 56 C C 2.701 177.462 174.990 -0.382 0.000 1.275 56 C CA 1.492 60.234 59.018 -0.461 0.000 1.727 56 C CB -1.261 26.166 27.740 -0.521 0.000 2.010 56 C HN 0.367 nan 8.230 nan 0.000 0.486 57 K N 0.206 120.435 120.400 -0.285 0.000 2.063 57 K HA -0.167 4.154 4.320 0.000 0.000 0.208 57 K C 1.759 178.215 176.600 -0.241 0.000 1.048 57 K CA 1.270 57.430 56.287 -0.212 0.000 0.928 57 K CB -0.272 32.129 32.500 -0.165 0.000 0.713 57 K HN 0.291 nan 8.250 nan 0.000 0.442 58 L N 1.167 122.206 121.223 -0.306 0.000 2.395 58 L HA -0.005 4.335 4.340 0.000 0.000 0.218 58 L C 0.740 177.363 176.870 -0.412 0.000 1.130 58 L CA 1.325 55.977 54.840 -0.312 0.000 0.826 58 L CB 0.027 41.907 42.059 -0.297 0.000 0.941 58 L HN 0.191 nan 8.230 nan 0.000 0.451 59 N N -0.207 118.149 118.700 -0.573 0.000 2.197 59 N HA 0.101 4.841 4.740 0.000 0.000 0.228 59 N C -0.353 174.922 175.510 -0.391 0.000 1.212 59 N CA 0.108 52.798 53.050 -0.600 0.000 0.883 59 N CB 0.260 38.071 38.487 -1.127 0.000 1.107 59 N HN 0.228 nan 8.380 nan 0.000 0.519 60 N N 1.148 119.672 118.700 -0.293 0.000 2.740 60 N HA -0.165 4.575 4.740 0.000 0.000 0.248 60 N C -0.792 174.629 175.510 -0.147 0.000 1.062 60 N CA 0.652 53.595 53.050 -0.180 0.000 0.704 60 N CB -0.337 38.073 38.487 -0.129 0.000 0.968 60 N HN 0.170 nan 8.380 nan 0.000 0.547 61 R N 0.671 121.062 120.500 -0.182 0.000 2.828 61 R HA 0.469 4.809 4.340 0.000 0.000 0.264 61 R C 0.213 176.485 176.300 -0.047 0.000 1.022 61 R CA -0.784 55.262 56.100 -0.091 0.000 1.021 61 R CB 0.785 31.044 30.300 -0.068 0.000 1.163 61 R HN 0.098 nan 8.270 nan 0.000 0.494 62 K N 2.222 122.638 120.400 0.028 0.000 2.248 62 K HA 0.129 4.449 4.320 0.000 0.000 0.281 62 K C 0.974 177.657 176.600 0.137 0.000 1.054 62 K CA -0.453 55.871 56.287 0.062 0.000 0.903 62 K CB 0.663 33.182 32.500 0.033 0.000 1.077 62 K HN 0.644 nan 8.250 nan 0.000 0.474 63 W N 5.679 126.985 121.300 0.009 0.000 2.518 63 W HA 0.032 4.692 4.660 0.000 0.000 0.273 63 W C -0.727 176.156 176.519 0.608 0.000 1.247 63 W CA 0.056 57.460 57.345 0.099 0.000 1.288 63 W CB -0.007 29.341 29.460 -0.186 0.000 1.107 63 W HN 0.368 nan 8.180 nan 0.000 0.586 64 F N 2.921 122.466 119.950 -0.674 0.000 2.605 64 F HA 0.496 5.023 4.527 0.000 0.000 0.320 64 F C -2.602 172.951 175.800 -0.411 0.000 1.159 64 F CA -2.519 55.060 58.000 -0.701 0.000 0.999 64 F CB 1.007 39.102 39.000 -1.508 0.000 1.258 64 F HN -0.371 nan 8.300 nan 0.000 0.464 65 P HA 0.443 nan 4.420 nan 0.000 0.278 65 P C -1.230 176.010 177.300 -0.100 0.000 1.238 65 P CA -0.489 62.070 63.100 -0.902 0.000 0.794 65 P CB 1.085 32.345 31.700 -0.733 0.000 0.955 66 A N 1.683 124.680 122.820 0.294 0.000 2.409 66 A HA 0.251 4.571 4.320 0.000 0.000 0.267 66 A C 0.295 177.928 177.584 0.081 0.000 1.127 66 A CA -0.123 52.078 52.037 0.274 0.000 0.795 66 A CB -0.391 18.656 19.000 0.078 0.000 1.061 66 A HN 0.515 nan 8.150 nan 0.000 0.502 67 E N 3.481 123.775 120.200 0.158 0.000 2.289 67 E HA 0.351 4.701 4.350 0.000 0.000 0.278 67 E C -1.821 174.823 176.600 0.073 0.000 1.032 67 E CA -1.851 54.602 56.400 0.088 0.000 0.854 67 E CB 0.912 30.681 29.700 0.114 0.000 1.046 67 E HN 0.358 nan 8.360 nan 0.000 0.409 68 P HA -0.236 nan 4.420 nan 0.000 0.217 68 P C 0.602 177.930 177.300 0.047 0.000 1.162 68 P CA 1.325 64.422 63.100 -0.006 0.000 0.901 68 P CB 0.262 31.953 31.700 -0.015 0.000 0.793 69 E N -0.522 119.724 120.200 0.076 0.000 2.085 69 E HA -0.184 4.166 4.350 0.000 0.000 0.194 69 E C 1.683 178.395 176.600 0.187 0.000 0.994 69 E CA 1.200 57.665 56.400 0.108 0.000 0.801 69 E CB -0.905 28.854 29.700 0.098 0.000 0.743 69 E HN 0.348 nan 8.360 nan 0.000 0.453 70 D N 0.211 120.768 120.400 0.261 0.000 2.097 70 D HA -0.103 4.537 4.640 0.000 0.000 0.197 70 D C 2.173 178.748 176.300 0.459 0.000 0.984 70 D CA 0.737 55.018 54.000 0.468 0.000 0.826 70 D CB -0.281 40.866 40.800 0.579 0.000 0.973 70 D HN 0.019 nan 8.370 nan 0.000 0.460 71 V N 1.095 121.164 119.914 0.257 0.000 2.392 71 V HA -0.231 3.889 4.120 0.000 0.000 0.249 71 V C 2.549 178.676 176.094 0.056 0.000 1.059 71 V CA 1.587 63.904 62.300 0.027 0.000 1.051 71 V CB -0.487 31.226 31.823 -0.184 0.000 0.658 71 V HN 0.140 nan 8.190 nan 0.000 0.455 72 R N 0.146 120.685 120.500 0.065 0.000 2.073 72 R HA -0.186 4.154 4.340 0.000 0.000 0.234 72 R C 2.062 178.398 176.300 0.061 0.000 1.134 72 R CA 2.065 58.191 56.100 0.043 0.000 0.952 72 R CB -0.347 29.981 30.300 0.047 0.000 0.850 72 R HN 0.493 nan 8.270 nan 0.000 0.433 73 D N -0.493 119.992 120.400 0.142 0.000 2.144 73 D HA -0.199 4.441 4.640 0.000 0.000 0.199 73 D C 1.561 177.886 176.300 0.041 0.000 0.984 73 D CA 1.100 55.221 54.000 0.202 0.000 0.834 73 D CB -0.381 40.684 40.800 0.441 0.000 0.955 73 D HN 0.318 nan 8.370 nan 0.000 0.465 74 Y N 1.316 121.361 120.300 -0.425 0.000 2.200 74 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 74 Y C 2.084 177.806 175.900 -0.297 0.000 1.137 74 Y CA 1.140 58.729 58.100 -0.852 0.000 1.163 74 Y CB -0.365 37.597 38.460 -0.830 0.000 0.988 74 Y HN -0.097 nan 8.280 nan 0.000 0.518 75 L N -0.542 120.511 121.223 -0.284 0.000 2.093 75 L HA -0.206 4.134 4.340 0.000 0.000 0.208 75 L C 2.345 179.075 176.870 -0.234 0.000 1.085 75 L CA 1.035 55.691 54.840 -0.307 0.000 0.755 75 L CB -0.567 41.400 42.059 -0.154 0.000 0.904 75 L HN 0.275 nan 8.230 nan 0.000 0.435 76 L N -1.434 119.717 121.223 -0.120 0.000 2.141 76 L HA -0.233 4.107 4.340 0.000 0.000 0.209 76 L C 2.593 179.437 176.870 -0.043 0.000 1.094 76 L CA 1.016 55.821 54.840 -0.059 0.000 0.763 76 L CB -0.543 41.524 42.059 0.013 0.000 0.908 76 L HN 0.234 nan 8.230 nan 0.000 0.437 77 Y N 0.561 120.759 120.300 -0.170 0.000 2.200 77 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 77 Y C 2.210 177.981 175.900 -0.214 0.000 1.137 77 Y CA 1.383 59.407 58.100 -0.127 0.000 1.163 77 Y CB -0.164 38.248 38.460 -0.081 0.000 0.988 77 Y HN -0.005 nan 8.280 nan 0.000 0.518 78 L N 0.359 121.266 121.223 -0.526 0.000 2.083 78 L HA -0.233 4.107 4.340 0.000 0.000 0.209 78 L C 2.721 179.342 176.870 -0.415 0.000 1.083 78 L CA 1.890 56.367 54.840 -0.604 0.000 0.752 78 L CB -0.672 41.000 42.059 -0.645 0.000 0.899 78 L HN 0.351 nan 8.230 nan 0.000 0.433 79 Q N 0.300 119.923 119.800 -0.296 0.000 2.079 79 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 79 Q C 2.236 178.127 176.000 -0.181 0.000 0.974 79 Q CA 1.676 57.358 55.803 -0.201 0.000 0.840 79 Q CB -0.056 28.598 28.738 -0.141 0.000 0.898 79 Q HN 0.494 nan 8.270 nan 0.000 0.430 80 A N 0.757 123.468 122.820 -0.181 0.000 2.067 80 A HA -0.106 4.214 4.320 0.000 0.000 0.219 80 A C 1.894 179.368 177.584 -0.184 0.000 1.158 80 A CA 0.900 52.854 52.037 -0.138 0.000 0.661 80 A CB -0.314 18.642 19.000 -0.072 0.000 0.801 80 A HN 0.308 nan 8.150 nan 0.000 0.452 81 R N -1.390 118.927 120.500 -0.305 0.000 2.299 81 R HA 0.107 4.447 4.340 0.000 0.000 0.197 81 R C 1.244 177.428 176.300 -0.193 0.000 0.971 81 R CA 0.569 56.493 56.100 -0.293 0.000 1.030 81 R CB -0.151 29.882 30.300 -0.445 0.000 0.932 81 R HN 0.685 nan 8.270 nan 0.000 0.477 82 G N 1.306 110.002 108.800 -0.173 0.000 2.147 82 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 82 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 82 G C 0.102 174.926 174.900 -0.127 0.000 1.005 82 G CA -0.165 44.860 45.100 -0.126 0.000 0.713 82 G HN 0.159 nan 8.290 nan 0.000 0.515 83 L N 0.307 121.430 121.223 -0.166 0.000 2.464 83 L HA 0.568 4.908 4.340 0.000 0.000 0.264 83 L C 1.438 178.233 176.870 -0.125 0.000 1.199 83 L CA -0.147 54.601 54.840 -0.153 0.000 0.818 83 L CB 0.609 42.539 42.059 -0.215 0.000 1.102 83 L HN 0.379 nan 8.230 nan 0.000 0.473 84 A N 1.990 124.752 122.820 -0.096 0.000 2.406 84 A HA 0.225 4.545 4.320 0.000 0.000 0.243 84 A C 1.177 178.713 177.584 -0.080 0.000 1.082 84 A CA -0.460 51.532 52.037 -0.075 0.000 0.786 84 A CB 0.501 19.470 19.000 -0.053 0.000 1.029 84 A HN 0.588 nan 8.150 nan 0.000 0.495 85 V N 1.541 121.415 119.914 -0.067 0.000 2.343 85 V HA -0.220 3.900 4.120 0.000 0.000 0.247 85 V C 2.368 178.431 176.094 -0.051 0.000 1.051 85 V CA 2.448 64.709 62.300 -0.064 0.000 1.036 85 V CB -0.818 30.973 31.823 -0.053 0.000 0.654 85 V HN 0.941 nan 8.190 nan 0.000 0.451 86 K N -0.537 119.839 120.400 -0.039 0.000 2.217 86 K HA -0.094 4.226 4.320 0.000 0.000 0.202 86 K C 2.211 178.807 176.600 -0.007 0.000 1.051 86 K CA 1.462 57.734 56.287 -0.025 0.000 0.952 86 K CB -0.230 32.255 32.500 -0.025 0.000 0.736 86 K HN 0.479 nan 8.250 nan 0.000 0.453 87 T N 1.534 116.079 114.554 -0.015 0.000 2.701 87 T HA -0.080 4.270 4.350 0.000 0.000 0.263 87 T C 1.847 176.565 174.700 0.029 0.000 1.040 87 T CA 1.081 63.192 62.100 0.019 0.000 1.147 87 T CB -0.123 68.726 68.868 -0.031 0.000 0.865 87 T HN 0.109 nan 8.240 nan 0.000 0.426 88 I N 1.094 121.614 120.570 -0.083 0.000 2.226 88 I HA -0.221 3.949 4.170 0.000 0.000 0.245 88 I C 2.799 178.904 176.117 -0.020 0.000 1.100 88 I CA 1.350 62.572 61.300 -0.130 0.000 1.374 88 I CB -0.428 37.467 38.000 -0.175 0.000 1.057 88 I HN 0.285 nan 8.210 nan 0.000 0.413 89 Q N 0.012 119.803 119.800 -0.014 0.000 2.135 89 Q HA -0.319 4.021 4.340 0.000 0.000 0.204 89 Q C 2.194 178.213 176.000 0.032 0.000 0.981 89 Q CA 1.855 57.657 55.803 -0.001 0.000 0.856 89 Q CB -0.196 28.534 28.738 -0.013 0.000 0.902 89 Q HN 0.440 nan 8.270 nan 0.000 0.425 90 Q N 0.049 119.889 119.800 0.067 0.000 2.084 90 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 90 Q C 1.652 177.703 176.000 0.086 0.000 0.978 90 Q CA 1.615 57.460 55.803 0.071 0.000 0.844 90 Q CB -0.103 28.683 28.738 0.081 0.000 0.898 90 Q HN 0.537 nan 8.270 nan 0.000 0.426 91 H N -0.724 118.354 119.070 0.013 0.000 2.353 91 H HA -0.126 4.430 4.556 0.000 0.000 0.300 91 H C 1.956 177.298 175.328 0.023 0.000 1.090 91 H CA 1.394 57.478 56.048 0.060 0.000 1.327 91 H CB 0.080 29.908 29.762 0.111 0.000 1.383 91 H HN 0.295 nan 8.280 nan 0.000 0.508 92 L N 0.906 122.194 121.223 0.108 0.000 2.056 92 L HA 0.004 4.344 4.340 0.000 0.000 0.207 92 L C 2.555 179.408 176.870 -0.027 0.000 1.078 92 L CA 1.817 56.658 54.840 0.001 0.000 0.749 92 L CB -0.947 41.097 42.059 -0.024 0.000 0.901 92 L HN 0.180 nan 8.230 nan 0.000 0.433 93 G N -1.119 107.675 108.800 -0.009 0.000 2.446 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 93 G C 1.404 176.285 174.900 -0.031 0.000 1.168 93 G CA 0.682 45.770 45.100 -0.020 0.000 0.771 93 G HN 0.453 nan 8.290 nan 0.000 0.551 94 Q N -0.282 119.498 119.800 -0.034 0.000 2.079 94 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 94 Q C 2.732 178.720 176.000 -0.021 0.000 0.974 94 Q CA 0.570 56.344 55.803 -0.049 0.000 0.840 94 Q CB -0.617 28.084 28.738 -0.060 0.000 0.898 94 Q HN 0.355 nan 8.270 nan 0.000 0.430 95 L N 1.760 122.963 121.223 -0.034 0.000 2.013 95 L HA -0.200 4.140 4.340 0.000 0.000 0.212 95 L C 1.911 178.797 176.870 0.027 0.000 1.073 95 L CA 1.636 56.450 54.840 -0.043 0.000 0.753 95 L CB -1.263 40.653 42.059 -0.238 0.000 0.890 95 L HN 0.224 nan 8.230 nan 0.000 0.432 96 N N -1.115 117.564 118.700 -0.035 0.000 2.104 96 N HA -0.221 4.519 4.740 0.000 0.000 0.190 96 N C 1.898 177.431 175.510 0.038 0.000 1.024 96 N CA 1.415 54.454 53.050 -0.018 0.000 0.853 96 N CB -0.289 38.175 38.487 -0.038 0.000 1.008 96 N HN 0.375 nan 8.380 nan 0.000 0.424 97 M N -0.001 119.603 119.600 0.007 0.000 2.099 97 M HA -0.105 4.375 4.480 0.000 0.000 0.262 97 M C 1.923 178.219 176.300 -0.007 0.000 1.067 97 M CA 1.088 56.372 55.300 -0.026 0.000 1.124 97 M CB -0.069 32.465 32.600 -0.109 0.000 1.353 97 M HN 0.075 nan 8.290 nan 0.000 0.410 98 L N 0.215 121.456 121.223 0.030 0.000 2.043 98 L HA -0.254 4.086 4.340 0.000 0.000 0.212 98 L C 1.961 178.906 176.870 0.124 0.000 1.075 98 L CA 2.171 57.046 54.840 0.059 0.000 0.752 98 L CB -0.859 41.275 42.059 0.125 0.000 0.891 98 L HN 0.360 nan 8.230 nan 0.000 0.432 99 H N -1.341 117.796 119.070 0.111 0.000 2.343 99 H HA -0.015 4.541 4.556 0.000 0.000 0.303 99 H C 2.380 177.739 175.328 0.053 0.000 1.068 99 H CA 1.736 57.844 56.048 0.100 0.000 1.359 99 H CB -0.062 29.708 29.762 0.014 0.000 1.402 99 H HN 0.238 nan 8.280 nan 0.000 0.515 100 R N 0.940 121.528 120.500 0.147 0.000 2.081 100 R HA -0.057 4.283 4.340 0.000 0.000 0.235 100 R C 1.656 177.996 176.300 0.067 0.000 1.131 100 R CA 1.366 57.516 56.100 0.083 0.000 0.960 100 R CB 0.108 30.441 30.300 0.055 0.000 0.856 100 R HN 0.239 nan 8.270 nan 0.000 0.436 101 R N -0.431 120.101 120.500 0.055 0.000 2.299 101 R HA 0.084 4.425 4.340 0.000 0.000 0.197 101 R C 1.753 178.089 176.300 0.060 0.000 0.971 101 R CA 0.547 56.677 56.100 0.050 0.000 1.030 101 R CB 0.275 30.582 30.300 0.011 0.000 0.932 101 R HN 0.151 nan 8.270 nan 0.000 0.477 102 S N -0.444 115.298 115.700 0.070 0.000 2.470 102 S HA 0.070 4.540 4.470 0.000 0.000 0.225 102 S C 1.274 175.915 174.600 0.068 0.000 1.006 102 S CA 0.879 59.129 58.200 0.084 0.000 0.934 102 S CB 0.632 63.920 63.200 0.147 0.000 0.778 102 S HN 0.651 nan 8.310 nan 0.000 0.517 103 G N 0.815 109.651 108.800 0.060 0.000 2.134 103 G HA2 -0.184 3.776 3.960 0.000 0.000 0.209 103 G HA3 -0.184 3.776 3.960 0.000 0.000 0.209 103 G C -0.132 174.789 174.900 0.036 0.000 0.993 103 G CA -0.202 44.926 45.100 0.046 0.000 0.669 103 G HN 0.395 nan 8.290 nan 0.000 0.519 104 L N 0.508 121.757 121.223 0.044 0.000 2.352 104 L HA 0.577 4.917 4.340 0.000 0.000 0.269 104 L C -1.838 175.073 176.870 0.068 0.000 1.034 104 L CA -2.554 52.309 54.840 0.037 0.000 0.806 104 L CB 1.467 43.527 42.059 0.002 0.000 1.244 104 L HN -0.150 nan 8.230 nan 0.000 0.447 105 P HA 0.131 nan 4.420 nan 0.000 0.269 105 P C -1.124 176.185 177.300 0.014 0.000 1.209 105 P CA -0.218 62.894 63.100 0.020 0.000 0.776 105 P CB 0.456 32.153 31.700 -0.006 0.000 0.876 106 R N 3.943 124.426 120.500 -0.028 0.000 2.560 106 R HA 0.245 4.585 4.340 0.000 0.000 0.270 106 R C -1.526 174.657 176.300 -0.195 0.000 1.074 106 R CA -1.326 54.712 56.100 -0.104 0.000 1.140 106 R CB -0.736 29.526 30.300 -0.063 0.000 1.073 106 R HN 0.331 nan 8.270 nan 0.000 0.527 107 P HA -0.120 nan 4.420 nan 0.000 0.216 107 P C 0.524 177.737 177.300 -0.145 0.000 1.150 107 P CA 1.369 64.316 63.100 -0.255 0.000 0.837 107 P CB 0.214 31.725 31.700 -0.315 0.000 0.786 108 S N -0.708 114.920 115.700 -0.120 0.000 2.595 108 S HA -0.093 4.378 4.470 0.000 0.000 0.235 108 S C 1.173 175.739 174.600 -0.058 0.000 0.974 108 S CA 0.822 58.976 58.200 -0.077 0.000 0.942 108 S CB -0.869 62.294 63.200 -0.062 0.000 0.766 108 S HN 0.216 nan 8.310 nan 0.000 0.536 109 D N 1.625 121.988 120.400 -0.061 0.000 2.347 109 D HA 0.029 4.669 4.640 0.000 0.000 0.215 109 D C 0.923 177.200 176.300 -0.038 0.000 0.976 109 D CA 0.295 54.269 54.000 -0.042 0.000 0.884 109 D CB 0.088 40.865 40.800 -0.038 0.000 0.915 109 D HN 0.471 nan 8.370 nan 0.000 0.526 110 S N -0.347 115.325 115.700 -0.046 0.000 2.593 110 S HA 0.287 4.757 4.470 0.000 0.000 0.297 110 S C 1.022 175.604 174.600 -0.030 0.000 1.112 110 S CA -0.802 57.377 58.200 -0.035 0.000 1.043 110 S CB 2.101 65.278 63.200 -0.038 0.000 1.054 110 S HN -0.202 nan 8.310 nan 0.000 0.516 111 N N 1.608 120.296 118.700 -0.020 0.000 2.166 111 N HA -0.096 4.644 4.740 0.000 0.000 0.186 111 N C 2.044 177.544 175.510 -0.016 0.000 1.019 111 N CA 1.608 54.648 53.050 -0.017 0.000 0.856 111 N CB -1.133 37.347 38.487 -0.011 0.000 0.993 111 N HN 0.854 nan 8.380 nan 0.000 0.426 112 A N 0.548 123.361 122.820 -0.012 0.000 1.927 112 A HA -0.150 4.170 4.320 0.000 0.000 0.220 112 A C 2.474 180.049 177.584 -0.015 0.000 1.185 112 A CA 1.869 53.903 52.037 -0.006 0.000 0.639 112 A CB -0.697 18.304 19.000 0.003 0.000 0.820 112 A HN 0.153 nan 8.150 nan 0.000 0.451 113 V N 0.051 119.947 119.914 -0.030 0.000 2.575 113 V HA -0.111 4.009 4.120 0.000 0.000 0.242 113 V C 2.860 178.928 176.094 -0.043 0.000 1.045 113 V CA 1.878 64.152 62.300 -0.043 0.000 1.065 113 V CB -0.344 31.437 31.823 -0.071 0.000 0.717 113 V HN 0.791 nan 8.190 nan 0.000 0.467 114 S N 0.236 115.913 115.700 -0.040 0.000 2.406 114 S HA -0.063 4.407 4.470 0.000 0.000 0.228 114 S C 1.964 176.546 174.600 -0.029 0.000 1.020 114 S CA 1.176 59.354 58.200 -0.036 0.000 0.965 114 S CB -0.499 62.681 63.200 -0.032 0.000 0.798 114 S HN 0.482 nan 8.310 nan 0.000 0.488 115 L N 0.718 121.926 121.223 -0.025 0.000 2.072 115 L HA 0.058 4.398 4.340 0.000 0.000 0.205 115 L C 2.782 179.639 176.870 -0.023 0.000 1.079 115 L CA 0.880 55.707 54.840 -0.021 0.000 0.752 115 L CB -0.616 41.434 42.059 -0.015 0.000 0.906 115 L HN 0.279 nan 8.230 nan 0.000 0.436 116 V N -0.168 119.732 119.914 -0.024 0.000 2.490 116 V HA -0.300 3.820 4.120 0.000 0.000 0.250 116 V C 2.443 178.514 176.094 -0.039 0.000 1.061 116 V CA 1.656 63.940 62.300 -0.027 0.000 1.064 116 V CB 0.084 31.894 31.823 -0.023 0.000 0.670 116 V HN 0.390 nan 8.190 nan 0.000 0.461 117 M N -0.152 119.423 119.600 -0.042 0.000 2.132 117 M HA -0.093 4.387 4.480 0.000 0.000 0.263 117 M C 2.140 178.416 176.300 -0.041 0.000 1.065 117 M CA 1.828 57.100 55.300 -0.047 0.000 1.122 117 M CB -0.590 31.982 32.600 -0.046 0.000 1.365 117 M HN 0.150 nan 8.290 nan 0.000 0.411 118 R N -0.908 119.572 120.500 -0.034 0.000 2.091 118 R HA -0.166 4.174 4.340 0.000 0.000 0.238 118 R C 2.479 178.762 176.300 -0.030 0.000 1.136 118 R CA 1.822 57.904 56.100 -0.030 0.000 0.959 118 R CB -0.465 29.821 30.300 -0.025 0.000 0.856 118 R HN 0.426 nan 8.270 nan 0.000 0.437 119 R N 0.869 121.351 120.500 -0.029 0.000 2.073 119 R HA -0.115 4.225 4.340 0.000 0.000 0.234 119 R C 2.215 178.494 176.300 -0.035 0.000 1.134 119 R CA 1.468 57.551 56.100 -0.028 0.000 0.952 119 R CB -0.258 30.027 30.300 -0.024 0.000 0.850 119 R HN 0.155 nan 8.270 nan 0.000 0.433 120 I N 0.448 120.991 120.570 -0.044 0.000 2.163 120 I HA -0.307 3.863 4.170 0.000 0.000 0.243 120 I C 2.864 178.950 176.117 -0.052 0.000 1.085 120 I CA 1.418 62.685 61.300 -0.055 0.000 1.347 120 I CB -0.319 37.637 38.000 -0.073 0.000 1.044 120 I HN 0.254 nan 8.210 nan 0.000 0.408 121 R N 1.069 121.541 120.500 -0.048 0.000 2.073 121 R HA -0.188 4.152 4.340 0.000 0.000 0.234 121 R C 2.333 178.611 176.300 -0.037 0.000 1.134 121 R CA 1.495 57.569 56.100 -0.043 0.000 0.952 121 R CB -0.054 30.223 30.300 -0.039 0.000 0.850 121 R HN 0.243 nan 8.270 nan 0.000 0.433 122 K N 0.460 120.840 120.400 -0.033 0.000 2.002 122 K HA -0.165 4.155 4.320 0.000 0.000 0.209 122 K C 2.042 178.625 176.600 -0.029 0.000 1.048 122 K CA 1.811 58.081 56.287 -0.028 0.000 0.930 122 K CB -0.103 32.383 32.500 -0.024 0.000 0.714 122 K HN 0.349 nan 8.250 nan 0.000 0.438 123 E N 0.566 120.747 120.200 -0.030 0.000 2.085 123 E HA -0.187 4.163 4.350 0.000 0.000 0.194 123 E C 1.825 178.405 176.600 -0.033 0.000 0.994 123 E CA 1.308 57.691 56.400 -0.030 0.000 0.801 123 E CB -0.069 29.612 29.700 -0.031 0.000 0.743 123 E HN 0.248 nan 8.360 nan 0.000 0.453 124 N N -0.006 118.670 118.700 -0.039 0.000 2.142 124 N HA -0.111 4.629 4.740 0.000 0.000 0.186 124 N C 1.789 177.277 175.510 -0.036 0.000 1.023 124 N CA 0.715 53.739 53.050 -0.042 0.000 0.852 124 N CB -0.261 38.196 38.487 -0.051 0.000 0.998 124 N HN -0.037 nan 8.380 nan 0.000 0.424 125 V N 1.415 121.309 119.914 -0.034 0.000 2.343 125 V HA -0.193 3.927 4.120 0.000 0.000 0.247 125 V C 1.363 177.442 176.094 -0.026 0.000 1.051 125 V CA 1.646 63.929 62.300 -0.030 0.000 1.036 125 V CB -0.469 31.337 31.823 -0.029 0.000 0.654 125 V HN 0.250 nan 8.190 nan 0.000 0.451 126 D N 0.589 120.974 120.400 -0.025 0.000 2.178 126 D HA -0.075 4.565 4.640 0.000 0.000 0.202 126 D C 2.102 178.389 176.300 -0.022 0.000 0.974 126 D CA 1.489 55.475 54.000 -0.022 0.000 0.841 126 D CB -0.257 40.531 40.800 -0.020 0.000 0.953 126 D HN 0.464 nan 8.370 nan 0.000 0.478 127 A N -0.371 122.435 122.820 -0.025 0.000 2.168 127 A HA 0.337 4.657 4.320 0.000 0.000 0.215 127 A C 1.773 179.343 177.584 -0.024 0.000 1.152 127 A CA 1.419 53.441 52.037 -0.025 0.000 0.716 127 A CB -0.077 18.905 19.000 -0.029 0.000 0.794 127 A HN 0.299 nan 8.150 nan 0.000 0.465 128 G N -1.278 107.507 108.800 -0.024 0.000 2.183 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 128 G C -0.100 174.785 174.900 -0.025 0.000 1.008 128 G CA 0.129 45.216 45.100 -0.023 0.000 0.677 128 G HN 0.557 nan 8.290 nan 0.000 0.498 129 E N 1.228 121.411 120.200 -0.028 0.000 2.338 129 E HA 0.482 4.832 4.350 0.000 0.000 0.272 129 E C 0.504 177.087 176.600 -0.028 0.000 1.029 129 E CA -0.531 55.851 56.400 -0.030 0.000 0.872 129 E CB 0.464 30.142 29.700 -0.036 0.000 1.015 129 E HN 0.480 nan 8.360 nan 0.000 0.417 130 R N 2.003 122.488 120.500 -0.025 0.000 2.698 130 R HA 0.521 4.861 4.340 0.000 0.000 0.275 130 R C -1.558 174.729 176.300 -0.022 0.000 1.001 130 R CA -0.747 55.337 56.100 -0.026 0.000 0.896 130 R CB 1.019 31.304 30.300 -0.025 0.000 1.218 130 R HN 0.356 nan 8.270 nan 0.000 0.462 131 A N 3.845 126.649 122.820 -0.028 0.000 2.454 131 A HA 0.302 4.622 4.320 0.000 0.000 0.260 131 A C 0.118 177.691 177.584 -0.018 0.000 1.106 131 A CA -0.416 51.607 52.037 -0.024 0.000 0.780 131 A CB 0.259 19.234 19.000 -0.042 0.000 1.044 131 A HN 0.655 nan 8.150 nan 0.000 0.498 132 K N 1.412 121.829 120.400 0.028 0.000 2.118 132 K HA 0.314 4.634 4.320 0.000 0.000 0.240 132 K C -0.094 176.456 176.600 -0.084 0.000 1.035 132 K CA -0.206 56.113 56.287 0.054 0.000 0.899 132 K CB 0.606 33.257 32.500 0.252 0.000 1.085 132 K HN 0.841 nan 8.250 nan 0.000 0.498 133 Q N -0.477 119.155 119.800 -0.279 0.000 2.345 133 Q HA 0.421 4.761 4.340 0.000 0.000 0.275 133 Q C -1.502 173.928 176.000 -0.950 0.000 1.063 133 Q CA -0.624 54.859 55.803 -0.534 0.000 0.819 133 Q CB 2.241 30.811 28.738 -0.281 0.000 1.356 133 Q HN 0.729 nan 8.270 nan 0.000 0.418 134 A N 2.387 124.554 122.820 -1.089 0.000 2.531 134 A HA 0.157 4.477 4.320 0.000 0.000 0.236 134 A C -0.294 177.135 177.584 -0.258 0.000 1.062 134 A CA -0.220 51.339 52.037 -0.798 0.000 0.760 134 A CB 0.024 18.862 19.000 -0.271 0.000 0.995 134 A HN 0.684 nan 8.150 nan 0.000 0.501 135 L N 2.318 123.518 121.223 -0.040 0.000 2.499 135 L HA 0.390 4.730 4.340 0.000 0.000 0.273 135 L C 0.858 177.881 176.870 0.255 0.000 1.195 135 L CA 0.768 55.678 54.840 0.117 0.000 0.882 135 L CB 0.160 42.295 42.059 0.126 0.000 1.133 135 L HN 0.836 nan 8.230 nan 0.000 0.483 136 A N 5.335 128.286 122.820 0.219 0.000 2.440 136 A HA 0.258 4.578 4.320 0.000 0.000 0.251 136 A C -0.619 177.160 177.584 0.325 0.000 1.089 136 A CA -0.170 51.989 52.037 0.202 0.000 0.779 136 A CB -0.269 18.811 19.000 0.132 0.000 1.022 136 A HN 0.666 nan 8.150 nan 0.000 0.492 137 F N 2.606 122.510 119.950 -0.076 0.000 2.359 137 F HA 0.395 4.922 4.527 0.000 0.000 0.369 137 F C 0.157 175.878 175.800 -0.131 0.000 1.084 137 F CA -0.359 57.415 58.000 -0.378 0.000 1.096 137 F CB 0.704 39.276 39.000 -0.713 0.000 1.335 137 F HN 0.741 nan 8.300 nan 0.000 0.457 138 E N 2.980 122.949 120.200 -0.385 0.000 2.285 138 E HA 0.308 4.658 4.350 0.000 0.000 0.254 138 E C 0.604 176.858 176.600 -0.578 0.000 1.011 138 E CA -0.974 55.281 56.400 -0.242 0.000 0.873 138 E CB 1.040 30.718 29.700 -0.036 0.000 1.229 138 E HN 0.460 nan 8.360 nan 0.000 0.422 139 R N 0.730 120.989 120.500 -0.402 0.000 2.113 139 R HA -0.203 4.137 4.340 0.000 0.000 0.244 139 R C 2.159 178.311 176.300 -0.247 0.000 1.142 139 R CA 2.957 58.831 56.100 -0.376 0.000 0.953 139 R CB -1.254 29.013 30.300 -0.056 0.000 0.860 139 R HN 0.788 nan 8.270 nan 0.000 0.438 140 T N -1.856 112.598 114.554 -0.167 0.000 2.788 140 T HA -0.111 4.239 4.350 0.000 0.000 0.268 140 T C 1.412 176.029 174.700 -0.139 0.000 1.044 140 T CA 1.480 63.516 62.100 -0.106 0.000 1.139 140 T CB -0.413 68.436 68.868 -0.032 0.000 0.867 140 T HN 0.272 nan 8.240 nan 0.000 0.454 141 D N 0.443 120.697 120.400 -0.244 0.000 2.117 141 D HA -0.027 4.613 4.640 0.000 0.000 0.198 141 D C 1.728 177.777 176.300 -0.419 0.000 0.982 141 D CA 0.855 54.685 54.000 -0.284 0.000 0.828 141 D CB -0.400 40.093 40.800 -0.512 0.000 0.967 141 D HN 0.401 nan 8.370 nan 0.000 0.464 142 F N 2.568 122.019 119.950 -0.832 0.000 2.075 142 F HA -0.177 4.350 4.527 0.000 0.000 0.297 142 F C 1.749 177.413 175.800 -0.226 0.000 1.113 142 F CA 1.386 59.075 58.000 -0.519 0.000 1.218 142 F CB -0.268 38.338 39.000 -0.656 0.000 0.984 142 F HN -0.236 nan 8.300 nan 0.000 0.472 143 D N -0.137 120.055 120.400 -0.347 0.000 2.144 143 D HA -0.220 4.420 4.640 0.000 0.000 0.199 143 D C 2.223 178.381 176.300 -0.237 0.000 0.984 143 D CA 1.362 55.163 54.000 -0.331 0.000 0.834 143 D CB -0.512 40.185 40.800 -0.172 0.000 0.955 143 D HN 0.509 nan 8.370 nan 0.000 0.465 144 Q N 0.430 120.136 119.800 -0.158 0.000 2.046 144 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 144 Q C 2.083 178.036 176.000 -0.079 0.000 0.975 144 Q CA 1.045 56.794 55.803 -0.091 0.000 0.836 144 Q CB 0.125 28.839 28.738 -0.041 0.000 0.896 144 Q HN 0.074 nan 8.270 nan 0.000 0.428 145 V N 1.155 121.039 119.914 -0.050 0.000 2.343 145 V HA -0.281 3.839 4.120 0.000 0.000 0.247 145 V C 2.517 178.564 176.094 -0.078 0.000 1.051 145 V CA 2.225 64.532 62.300 0.011 0.000 1.036 145 V CB -0.742 31.176 31.823 0.159 0.000 0.654 145 V HN 0.398 nan 8.190 nan 0.000 0.451 146 R N 1.087 121.451 120.500 -0.226 0.000 2.073 146 R HA -0.181 4.159 4.340 0.000 0.000 0.234 146 R C 2.574 178.782 176.300 -0.153 0.000 1.134 146 R CA 2.034 57.977 56.100 -0.263 0.000 0.952 146 R CB -0.459 29.533 30.300 -0.514 0.000 0.850 146 R HN 0.661 nan 8.270 nan 0.000 0.433 147 S N 0.129 115.743 115.700 -0.143 0.000 2.419 147 S HA -0.113 4.357 4.470 0.000 0.000 0.233 147 S C 1.981 176.544 174.600 -0.060 0.000 1.016 147 S CA 1.085 59.230 58.200 -0.092 0.000 0.974 147 S CB -0.324 62.825 63.200 -0.084 0.000 0.786 147 S HN 0.370 nan 8.310 nan 0.000 0.492 148 L N -0.452 120.738 121.223 -0.055 0.000 2.162 148 L HA 0.249 4.589 4.340 0.000 0.000 0.205 148 L C 2.718 179.575 176.870 -0.021 0.000 1.086 148 L CA 0.996 55.816 54.840 -0.033 0.000 0.778 148 L CB -0.269 41.774 42.059 -0.026 0.000 0.928 148 L HN 0.328 nan 8.230 nan 0.000 0.446 149 M N -0.815 118.773 119.600 -0.021 0.000 2.492 149 M HA -0.027 4.453 4.480 0.000 0.000 0.255 149 M C 1.988 178.287 176.300 -0.002 0.000 1.139 149 M CA 0.346 55.644 55.300 -0.004 0.000 1.096 149 M CB 0.248 32.852 32.600 0.007 0.000 1.360 149 M HN 0.225 nan 8.290 nan 0.000 0.480 150 E N 0.271 120.460 120.200 -0.019 0.000 2.204 150 E HA -0.179 4.171 4.350 0.000 0.000 0.195 150 E C 0.916 177.520 176.600 0.006 0.000 0.990 150 E CA 1.097 57.491 56.400 -0.010 0.000 0.821 150 E CB -0.296 29.383 29.700 -0.034 0.000 0.750 150 E HN 0.437 nan 8.360 nan 0.000 0.477 151 N N 0.883 119.584 118.700 0.003 0.000 2.336 151 N HA -0.001 4.739 4.740 0.000 0.000 0.189 151 N C 0.019 175.539 175.510 0.017 0.000 1.113 151 N CA 0.203 53.259 53.050 0.009 0.000 0.858 151 N CB 0.671 39.159 38.487 0.002 0.000 0.970 151 N HN 0.055 nan 8.380 nan 0.000 0.471 152 S N 0.658 116.371 115.700 0.021 0.000 2.564 152 S HA 0.050 4.520 4.470 0.000 0.000 0.278 152 S C 0.612 175.237 174.600 0.042 0.000 1.333 152 S CA -0.205 58.013 58.200 0.029 0.000 1.048 152 S CB 0.802 64.021 63.200 0.031 0.000 0.900 152 S HN 0.083 nan 8.310 nan 0.000 0.505 153 D N 2.840 123.265 120.400 0.042 0.000 2.369 153 D HA 0.101 4.741 4.640 0.000 0.000 0.211 153 D C 0.241 176.579 176.300 0.062 0.000 1.077 153 D CA 0.109 54.139 54.000 0.050 0.000 0.842 153 D CB 0.211 41.034 40.800 0.038 0.000 0.947 153 D HN 0.494 nan 8.370 nan 0.000 0.509 154 R N 0.568 121.104 120.500 0.060 0.000 2.522 154 R HA 0.028 4.368 4.340 0.000 0.000 0.284 154 R C 1.257 177.618 176.300 0.102 0.000 1.032 154 R CA -0.255 55.886 56.100 0.068 0.000 1.049 154 R CB 0.964 31.296 30.300 0.052 0.000 0.956 154 R HN 0.064 nan 8.270 nan 0.000 0.422 155 C N 2.704 122.078 119.300 0.124 0.000 2.413 155 C HA -0.140 4.320 4.460 0.000 0.000 0.277 155 C C 2.554 177.668 174.990 0.206 0.000 1.265 155 C CA 1.069 60.211 59.018 0.207 0.000 1.752 155 C CB -0.584 27.280 27.740 0.206 0.000 1.998 155 C HN 0.784 nan 8.230 nan 0.000 0.489 156 Q N -0.268 119.598 119.800 0.111 0.000 2.119 156 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 156 Q C 1.605 177.607 176.000 0.005 0.000 0.972 156 Q CA 1.550 57.376 55.803 0.039 0.000 0.847 156 Q CB -0.119 28.634 28.738 0.025 0.000 0.903 156 Q HN 0.673 nan 8.270 nan 0.000 0.433 157 D N 0.163 120.586 120.400 0.038 0.000 2.149 157 D HA -0.077 4.563 4.640 0.000 0.000 0.201 157 D C 1.840 178.167 176.300 0.045 0.000 0.972 157 D CA 0.731 54.750 54.000 0.031 0.000 0.835 157 D CB -0.054 40.769 40.800 0.038 0.000 0.966 157 D HN 0.299 nan 8.370 nan 0.000 0.476 158 I N 0.637 121.266 120.570 0.098 0.000 2.315 158 I HA -0.197 3.973 4.170 0.000 0.000 0.248 158 I C 2.616 178.800 176.117 0.113 0.000 1.117 158 I CA 0.759 62.154 61.300 0.159 0.000 1.404 158 I CB -0.077 38.079 38.000 0.260 0.000 1.071 158 I HN -0.092 nan 8.210 nan 0.000 0.419 159 R N 1.104 121.563 120.500 -0.068 0.000 2.062 159 R HA -0.145 4.195 4.340 0.000 0.000 0.231 159 R C 2.088 178.213 176.300 -0.290 0.000 1.136 159 R CA 1.716 57.475 56.100 -0.568 0.000 0.948 159 R CB -0.145 29.568 30.300 -0.980 0.000 0.845 159 R HN 0.309 nan 8.270 nan 0.000 0.430 160 N N 0.965 119.555 118.700 -0.184 0.000 2.223 160 N HA -0.169 4.571 4.740 0.000 0.000 0.185 160 N C 1.561 177.054 175.510 -0.029 0.000 1.016 160 N CA 0.754 53.736 53.050 -0.113 0.000 0.863 160 N CB -0.259 38.175 38.487 -0.087 0.000 0.983 160 N HN 0.170 nan 8.380 nan 0.000 0.429 161 L N 0.787 122.015 121.223 0.007 0.000 2.109 161 L HA 0.122 4.462 4.340 0.000 0.000 0.207 161 L C 2.024 178.966 176.870 0.120 0.000 1.086 161 L CA 1.104 55.983 54.840 0.066 0.000 0.760 161 L CB -0.909 41.188 42.059 0.065 0.000 0.910 161 L HN 0.107 nan 8.230 nan 0.000 0.437 162 A N -1.062 121.836 122.820 0.130 0.000 1.930 162 A HA -0.243 4.077 4.320 0.000 0.000 0.217 162 A C 2.229 179.957 177.584 0.239 0.000 1.175 162 A CA 1.664 53.837 52.037 0.226 0.000 0.627 162 A CB -1.040 18.133 19.000 0.288 0.000 0.815 162 A HN 0.500 nan 8.150 nan 0.000 0.443 163 F N 0.772 120.641 119.950 -0.134 0.000 2.075 163 F HA -0.133 4.394 4.527 0.000 0.000 0.297 163 F C 1.854 177.459 175.800 -0.325 0.000 1.113 163 F CA 1.750 59.456 58.000 -0.491 0.000 1.218 163 F CB -0.544 37.928 39.000 -0.880 0.000 0.984 163 F HN 0.134 nan 8.300 nan 0.000 0.472 164 L N 0.185 121.090 121.223 -0.529 0.000 2.079 164 L HA -0.148 4.192 4.340 0.000 0.000 0.210 164 L C 2.835 179.528 176.870 -0.295 0.000 1.081 164 L CA 1.355 55.841 54.840 -0.589 0.000 0.752 164 L CB -1.636 40.250 42.059 -0.288 0.000 0.896 164 L HN 0.378 nan 8.230 nan 0.000 0.433 165 G N 0.371 109.157 108.800 -0.023 0.000 2.459 165 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 165 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 165 G C 1.588 176.411 174.900 -0.128 0.000 1.183 165 G CA 0.904 45.983 45.100 -0.035 0.000 0.776 165 G HN 0.285 nan 8.290 nan 0.000 0.552 166 I N 1.345 121.875 120.570 -0.068 0.000 2.179 166 I HA -0.177 3.993 4.170 0.000 0.000 0.242 166 I C 3.332 179.359 176.117 -0.150 0.000 1.088 166 I CA 0.959 62.232 61.300 -0.044 0.000 1.357 166 I CB -0.272 37.797 38.000 0.114 0.000 1.051 166 I HN 0.259 nan 8.210 nan 0.000 0.409 167 A N 0.108 122.739 122.820 -0.315 0.000 1.908 167 A HA -0.302 4.018 4.320 0.000 0.000 0.218 167 A C 2.285 179.780 177.584 -0.149 0.000 1.181 167 A CA 1.846 53.712 52.037 -0.286 0.000 0.627 167 A CB -1.011 17.679 19.000 -0.517 0.000 0.818 167 A HN 0.541 nan 8.150 nan 0.000 0.445 168 Y N 0.311 120.435 120.300 -0.294 0.000 2.243 168 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 168 Y C 2.201 177.956 175.900 -0.242 0.000 1.124 168 Y CA 1.749 59.692 58.100 -0.261 0.000 1.159 168 Y CB -0.518 37.686 38.460 -0.427 0.000 1.008 168 Y HN 0.460 nan 8.280 nan 0.000 0.527 169 N N -1.223 117.330 118.700 -0.244 0.000 2.120 169 N HA -0.177 4.563 4.740 0.000 0.000 0.188 169 N C 1.510 176.883 175.510 -0.229 0.000 1.024 169 N CA 1.920 54.834 53.050 -0.226 0.000 0.852 169 N CB -0.080 38.347 38.487 -0.099 0.000 1.003 169 N HN 0.508 nan 8.380 nan 0.000 0.424 170 T N -2.501 111.940 114.554 -0.188 0.000 3.014 170 T HA 0.167 4.517 4.350 0.000 0.000 0.250 170 T C 0.944 175.521 174.700 -0.206 0.000 1.060 170 T CA -0.007 61.992 62.100 -0.168 0.000 1.040 170 T CB 0.125 68.934 68.868 -0.099 0.000 0.971 170 T HN 0.141 nan 8.240 nan 0.000 0.497 171 L N -0.185 120.911 121.223 -0.211 0.000 4.179 171 L HA -0.136 4.204 4.340 0.000 0.000 0.418 171 L C 0.187 176.988 176.870 -0.115 0.000 1.168 171 L CA 0.383 55.113 54.840 -0.183 0.000 0.972 171 L CB -2.090 39.803 42.059 -0.277 0.000 2.005 171 L HN 0.448 nan 8.230 nan 0.000 0.935 172 L N 0.033 121.206 121.223 -0.082 0.000 2.426 172 L HA 0.205 4.545 4.340 0.000 0.000 0.271 172 L C 1.360 178.258 176.870 0.047 0.000 1.169 172 L CA -0.205 54.622 54.840 -0.022 0.000 0.836 172 L CB 0.453 42.511 42.059 -0.002 0.000 1.112 172 L HN 0.143 nan 8.230 nan 0.000 0.465 173 R N 2.243 122.794 120.500 0.085 0.000 2.734 173 R HA 0.014 4.354 4.340 0.000 0.000 0.266 173 R C 1.481 177.870 176.300 0.148 0.000 1.044 173 R CA -0.080 56.099 56.100 0.132 0.000 1.128 173 R CB 0.412 30.791 30.300 0.132 0.000 1.010 173 R HN 0.662 nan 8.270 nan 0.000 0.461 174 I N -0.717 119.963 120.570 0.184 0.000 2.361 174 I HA -0.171 3.999 4.170 0.000 0.000 0.251 174 I C 1.891 178.104 176.117 0.160 0.000 1.133 174 I CA 1.654 63.092 61.300 0.230 0.000 1.413 174 I CB -0.444 37.722 38.000 0.277 0.000 1.073 174 I HN 0.587 nan 8.210 nan 0.000 0.424 175 A N 1.325 124.224 122.820 0.131 0.000 1.930 175 A HA -0.160 4.160 4.320 0.000 0.000 0.217 175 A C 2.189 179.843 177.584 0.117 0.000 1.175 175 A CA 1.753 53.859 52.037 0.116 0.000 0.627 175 A CB -0.564 18.515 19.000 0.132 0.000 0.815 175 A HN 0.568 nan 8.150 nan 0.000 0.443 176 E N -0.149 120.123 120.200 0.120 0.000 2.072 176 E HA -0.080 4.270 4.350 0.000 0.000 0.190 176 E C 1.813 178.501 176.600 0.147 0.000 0.982 176 E CA 1.155 57.623 56.400 0.114 0.000 0.803 176 E CB -0.257 29.492 29.700 0.081 0.000 0.755 176 E HN 0.698 nan 8.360 nan 0.000 0.453 177 I N 1.112 121.787 120.570 0.175 0.000 2.179 177 I HA -0.282 3.888 4.170 0.000 0.000 0.242 177 I C 2.477 178.767 176.117 0.287 0.000 1.088 177 I CA 1.031 62.483 61.300 0.254 0.000 1.357 177 I CB -0.384 37.795 38.000 0.298 0.000 1.051 177 I HN 0.093 nan 8.210 nan 0.000 0.409 178 A N 0.714 123.642 122.820 0.180 0.000 2.024 178 A HA -0.187 4.133 4.320 0.000 0.000 0.220 178 A C 2.371 180.000 177.584 0.076 0.000 1.164 178 A CA 1.465 53.559 52.037 0.095 0.000 0.643 178 A CB -0.548 18.447 19.000 -0.008 0.000 0.806 178 A HN 0.362 nan 8.150 nan 0.000 0.451 179 R N -0.820 119.774 120.500 0.157 0.000 2.240 179 R HA 0.188 4.528 4.340 0.000 0.000 0.203 179 R C -0.114 176.426 176.300 0.400 0.000 1.011 179 R CA -0.065 56.200 56.100 0.275 0.000 1.007 179 R CB -0.244 30.180 30.300 0.208 0.000 0.911 179 R HN 0.481 nan 8.270 nan 0.000 0.468 180 I N 2.771 123.530 120.570 0.316 0.000 2.741 180 I HA -0.130 4.040 4.170 0.000 0.000 0.288 180 I C 0.409 176.685 176.117 0.264 0.000 1.192 180 I CA 0.851 62.304 61.300 0.255 0.000 1.426 180 I CB 0.192 38.327 38.000 0.225 0.000 1.367 180 I HN 0.008 nan 8.210 nan 0.000 0.563 181 R N 4.489 125.067 120.500 0.130 0.000 2.758 181 R HA 0.397 4.737 4.340 0.000 0.000 0.265 181 R C 0.924 177.227 176.300 0.005 0.000 1.016 181 R CA -0.996 55.109 56.100 0.008 0.000 1.040 181 R CB 1.233 31.456 30.300 -0.129 0.000 1.152 181 R HN 0.333 nan 8.270 nan 0.000 0.503 182 V N 2.021 121.918 119.914 -0.029 0.000 2.324 182 V HA -0.328 3.792 4.120 0.000 0.000 0.250 182 V C 2.277 178.357 176.094 -0.024 0.000 1.060 182 V CA 2.281 64.562 62.300 -0.032 0.000 1.042 182 V CB -0.751 31.041 31.823 -0.053 0.000 0.650 182 V HN 0.816 nan 8.190 nan 0.000 0.450 183 K N 0.012 120.392 120.400 -0.033 0.000 2.442 183 K HA -0.189 4.131 4.320 0.000 0.000 0.198 183 K C 0.966 177.559 176.600 -0.011 0.000 1.044 183 K CA 1.749 58.018 56.287 -0.030 0.000 0.948 183 K CB -0.337 32.137 32.500 -0.044 0.000 0.762 183 K HN 0.399 nan 8.250 nan 0.000 0.472 184 D N 0.979 121.391 120.400 0.020 0.000 2.349 184 D HA 0.121 4.761 4.640 0.000 0.000 0.224 184 D C 0.176 176.517 176.300 0.069 0.000 1.029 184 D CA 0.371 54.413 54.000 0.069 0.000 0.879 184 D CB 0.129 41.002 40.800 0.122 0.000 0.906 184 D HN 0.295 nan 8.370 nan 0.000 0.528 185 I N 1.073 121.664 120.570 0.034 0.000 2.339 185 I HA 0.107 4.277 4.170 0.000 0.000 0.290 185 I C 0.531 176.659 176.117 0.017 0.000 0.994 185 I CA -0.295 61.023 61.300 0.030 0.000 1.191 185 I CB 1.428 39.440 38.000 0.019 0.000 1.343 185 I HN -0.183 nan 8.210 nan 0.000 0.458 186 S N 6.505 122.219 115.700 0.022 0.000 2.810 186 S HA 0.720 5.190 4.470 0.000 0.000 0.315 186 S C -0.494 174.114 174.600 0.014 0.000 1.138 186 S CA -1.054 57.154 58.200 0.012 0.000 0.889 186 S CB 2.290 65.496 63.200 0.009 0.000 1.236 186 S HN 0.523 nan 8.310 nan 0.000 0.548 187 R N 0.019 120.524 120.500 0.009 0.000 2.854 187 R HA 0.641 4.981 4.340 0.000 0.000 0.271 187 R C -0.355 175.950 176.300 0.009 0.000 0.994 187 R CA -0.598 55.508 56.100 0.010 0.000 0.945 187 R CB 2.069 32.374 30.300 0.008 0.000 1.194 187 R HN 0.942 nan 8.270 nan 0.000 0.476 188 T N -2.297 112.263 114.554 0.010 0.000 2.824 188 T HA 0.134 4.484 4.350 0.000 0.000 0.277 188 T C 0.529 175.232 174.700 0.006 0.000 0.975 188 T CA -0.664 61.441 62.100 0.007 0.000 0.966 188 T CB 0.628 69.500 68.868 0.008 0.000 1.054 188 T HN 0.400 nan 8.240 nan 0.000 0.533 189 D N 0.368 120.770 120.400 0.004 0.000 2.219 189 D HA 0.098 4.738 4.640 0.000 0.000 0.205 189 D C 2.039 178.342 176.300 0.005 0.000 0.970 189 D CA 1.178 55.180 54.000 0.004 0.000 0.851 189 D CB -0.553 40.248 40.800 0.002 0.000 0.943 189 D HN 0.776 nan 8.370 nan 0.000 0.488 190 G N -1.085 107.719 108.800 0.007 0.000 3.141 190 G HA2 0.336 4.296 3.960 0.000 0.000 0.218 190 G HA3 0.336 4.296 3.960 0.000 0.000 0.218 190 G C 1.224 176.131 174.900 0.011 0.000 1.170 190 G CA 0.176 45.282 45.100 0.009 0.000 0.769 190 G HN 0.422 nan 8.290 nan 0.000 0.546 191 G N -0.183 108.624 108.800 0.011 0.000 2.176 191 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 191 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 191 G C 0.559 175.470 174.900 0.019 0.000 0.979 191 G CA -0.010 45.098 45.100 0.014 0.000 0.641 191 G HN 0.622 nan 8.290 nan 0.000 0.530 192 R N -0.169 120.342 120.500 0.019 0.000 2.543 192 R HA 0.518 4.858 4.340 0.000 0.000 0.277 192 R C 1.117 177.431 176.300 0.024 0.000 1.074 192 R CA -0.149 55.965 56.100 0.024 0.000 1.076 192 R CB 0.385 30.697 30.300 0.020 0.000 0.993 192 R HN 0.319 nan 8.270 nan 0.000 0.459 193 M N 3.216 122.835 119.600 0.031 0.000 2.233 193 M HA 0.176 4.656 4.480 0.000 0.000 0.350 193 M C -0.597 175.720 176.300 0.028 0.000 1.176 193 M CA 0.235 55.554 55.300 0.032 0.000 1.150 193 M CB 0.612 33.238 32.600 0.044 0.000 1.530 193 M HN 0.296 nan 8.290 nan 0.000 0.459 194 L N 4.855 126.095 121.223 0.029 0.000 2.356 194 L HA 0.580 4.920 4.340 0.000 0.000 0.277 194 L C -0.878 176.019 176.870 0.044 0.000 0.996 194 L CA -0.438 54.420 54.840 0.030 0.000 0.822 194 L CB 1.774 43.850 42.059 0.028 0.000 1.256 194 L HN 0.613 nan 8.230 nan 0.000 0.413 195 I N 1.835 122.432 120.570 0.045 0.000 2.362 195 I HA 0.251 4.421 4.170 0.000 0.000 0.289 195 I C -0.334 175.825 176.117 0.069 0.000 0.994 195 I CA -0.637 60.701 61.300 0.063 0.000 1.158 195 I CB 1.486 39.522 38.000 0.059 0.000 1.315 195 I HN 0.563 nan 8.210 nan 0.000 0.451 196 H N 7.316 126.395 119.070 0.015 0.000 2.580 196 H HA 0.456 5.012 4.556 0.000 0.000 0.322 196 H C -0.992 174.349 175.328 0.023 0.000 1.082 196 H CA -0.221 55.834 56.048 0.011 0.000 1.383 196 H CB 0.740 30.506 29.762 0.007 0.000 1.450 196 H HN 0.328 nan 8.280 nan 0.000 0.505 197 I N 5.302 125.522 120.570 -0.583 0.000 2.418 197 I HA 0.195 4.365 4.170 0.000 0.000 0.287 197 I C 1.253 177.053 176.117 -0.527 0.000 1.008 197 I CA -0.218 60.863 61.300 -0.366 0.000 1.104 197 I CB 1.313 39.210 38.000 -0.173 0.000 1.264 197 I HN 0.980 nan 8.210 nan 0.000 0.438 198 G N 6.151 114.808 108.800 -0.239 0.000 2.595 198 G HA2 0.045 4.005 3.960 0.000 0.000 0.213 198 G HA3 0.045 4.005 3.960 0.000 0.000 0.213 198 G C 0.790 175.676 174.900 -0.024 0.000 1.141 198 G CA 0.026 45.083 45.100 -0.072 0.000 0.806 198 G HN 0.427 nan 8.290 nan 0.000 0.530 199 R N 0.710 121.205 120.500 -0.009 0.000 2.532 199 R HA 0.473 4.813 4.340 0.000 0.000 0.297 199 R C -0.766 175.545 176.300 0.018 0.000 0.984 199 R CA -0.064 56.045 56.100 0.016 0.000 0.884 199 R CB 1.734 32.062 30.300 0.046 0.000 1.182 199 R HN 0.285 nan 8.270 nan 0.000 0.442 200 T N -0.878 113.686 114.554 0.017 0.000 2.807 200 T HA 0.452 4.802 4.350 0.000 0.000 0.277 200 T C 1.169 175.901 174.700 0.054 0.000 1.006 200 T CA -0.166 61.953 62.100 0.032 0.000 1.006 200 T CB 1.589 70.461 68.868 0.008 0.000 1.274 200 T HN 0.440 nan 8.240 nan 0.000 0.569 201 A N 0.372 123.236 122.820 0.074 0.000 2.019 201 A HA 0.064 4.384 4.320 0.000 0.000 0.219 201 A C 2.157 179.785 177.584 0.073 0.000 1.164 201 A CA 2.104 54.192 52.037 0.085 0.000 0.644 201 A CB -1.365 17.694 19.000 0.099 0.000 0.805 201 A HN 1.176 nan 8.150 nan 0.000 0.449 202 T N -4.687 109.907 114.554 0.068 0.000 3.040 202 T HA 0.511 4.861 4.350 0.000 0.000 0.266 202 T C -0.107 174.617 174.700 0.039 0.000 1.005 202 T CA 0.007 62.144 62.100 0.061 0.000 0.906 202 T CB 0.071 68.992 68.868 0.089 0.000 1.082 202 T HN 0.269 nan 8.240 nan 0.000 0.531 203 L N 1.795 123.034 121.223 0.027 0.000 2.438 203 L HA 0.750 5.090 4.340 0.000 0.000 0.270 203 L C -1.706 175.169 176.870 0.009 0.000 0.972 203 L CA -0.919 53.928 54.840 0.011 0.000 0.831 203 L CB 2.329 44.385 42.059 -0.005 0.000 1.273 203 L HN 0.024 nan 8.230 nan 0.000 0.405 204 V N 3.670 123.589 119.914 0.009 0.000 2.398 204 V HA 0.776 4.896 4.120 0.000 0.000 0.282 204 V C -0.356 175.747 176.094 0.014 0.000 1.014 204 V CA -0.226 62.081 62.300 0.013 0.000 0.838 204 V CB 0.964 32.793 31.823 0.009 0.000 1.018 204 V HN 0.828 nan 8.190 nan 0.000 0.432 205 S N 2.415 118.128 115.700 0.022 0.000 2.541 205 S HA 0.501 4.972 4.470 0.000 0.000 0.271 205 S C 0.892 175.530 174.600 0.063 0.000 1.133 205 S CA 0.277 58.495 58.200 0.032 0.000 0.876 205 S CB 2.373 65.586 63.200 0.022 0.000 1.105 205 S HN 0.872 nan 8.310 nan 0.000 0.470 206 T N 0.959 115.550 114.554 0.061 0.000 3.043 206 T HA 0.230 4.580 4.350 0.000 0.000 0.263 206 T C 1.829 176.590 174.700 0.102 0.000 1.094 206 T CA 0.761 62.906 62.100 0.076 0.000 1.127 206 T CB -0.336 68.554 68.868 0.037 0.000 0.905 206 T HN 0.779 nan 8.240 nan 0.000 0.490 207 A N 1.755 124.629 122.820 0.090 0.000 1.898 207 A HA 0.529 4.849 4.320 0.000 0.000 0.214 207 A C 1.863 179.566 177.584 0.199 0.000 1.183 207 A CA 0.982 53.080 52.037 0.102 0.000 0.622 207 A CB -1.382 17.650 19.000 0.054 0.000 0.824 207 A HN 1.259 nan 8.150 nan 0.000 0.444 208 G N -1.933 106.939 108.800 0.120 0.000 2.641 208 G HA2 -0.014 3.946 3.960 0.000 0.000 0.254 208 G HA3 -0.014 3.946 3.960 0.000 0.000 0.254 208 G C -0.041 174.818 174.900 -0.067 0.000 1.315 208 G CA 0.076 45.168 45.100 -0.012 0.000 0.907 208 G HN 1.554 nan 8.290 nan 0.000 0.572 209 V N 0.014 119.800 119.914 -0.213 0.000 2.962 209 V HA 0.732 4.852 4.120 0.000 0.000 0.313 209 V C -0.946 175.069 176.094 -0.131 0.000 1.099 209 V CA -0.739 61.482 62.300 -0.131 0.000 0.971 209 V CB 1.943 33.690 31.823 -0.128 0.000 1.028 209 V HN 0.833 nan 8.190 nan 0.000 0.430 210 E N 4.388 124.556 120.200 -0.052 0.000 2.151 210 E HA 0.439 4.789 4.350 0.000 0.000 0.275 210 E C -1.123 175.450 176.600 -0.045 0.000 0.936 210 E CA -0.654 55.734 56.400 -0.019 0.000 0.777 210 E CB 1.708 31.420 29.700 0.020 0.000 1.108 210 E HN 0.451 nan 8.360 nan 0.000 0.401 211 K N 1.388 121.763 120.400 -0.040 0.000 2.293 211 K HA 0.537 4.857 4.320 0.000 0.000 0.267 211 K C -0.348 176.237 176.600 -0.026 0.000 1.010 211 K CA -0.640 55.617 56.287 -0.051 0.000 0.875 211 K CB 1.992 34.458 32.500 -0.056 0.000 1.106 211 K HN 0.456 nan 8.250 nan 0.000 0.450 212 A N 4.495 127.295 122.820 -0.033 0.000 2.327 212 A HA 0.570 4.890 4.320 0.000 0.000 0.283 212 A C -0.207 177.369 177.584 -0.015 0.000 1.127 212 A CA -0.621 51.406 52.037 -0.016 0.000 0.810 212 A CB 0.386 19.375 19.000 -0.018 0.000 1.066 212 A HN 0.688 nan 8.150 nan 0.000 0.492 213 L N 2.125 123.352 121.223 0.008 0.000 2.329 213 L HA 0.419 4.759 4.340 0.000 0.000 0.279 213 L C 0.959 177.847 176.870 0.031 0.000 1.014 213 L CA -0.659 54.193 54.840 0.021 0.000 0.814 213 L CB 1.927 44.013 42.059 0.044 0.000 1.257 213 L HN 0.918 nan 8.230 nan 0.000 0.424 214 S N 1.889 117.613 115.700 0.041 0.000 2.580 214 S HA 0.162 4.632 4.470 0.000 0.000 0.266 214 S C 1.203 175.840 174.600 0.063 0.000 1.354 214 S CA -0.529 57.702 58.200 0.053 0.000 1.008 214 S CB 0.678 63.923 63.200 0.074 0.000 0.898 214 S HN 0.585 nan 8.310 nan 0.000 0.555 215 L N 1.542 122.798 121.223 0.056 0.000 2.013 215 L HA -0.049 4.291 4.340 0.000 0.000 0.212 215 L C 2.887 179.798 176.870 0.068 0.000 1.073 215 L CA 1.764 56.636 54.840 0.053 0.000 0.753 215 L CB -1.309 40.775 42.059 0.042 0.000 0.890 215 L HN 0.999 nan 8.230 nan 0.000 0.432 216 G N -0.864 107.986 108.800 0.083 0.000 2.402 216 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 216 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 216 G C 1.575 176.555 174.900 0.133 0.000 1.162 216 G CA 0.850 46.009 45.100 0.098 0.000 0.777 216 G HN 0.199 nan 8.290 nan 0.000 0.539 217 V N 0.941 120.952 119.914 0.162 0.000 2.358 217 V HA -0.166 3.954 4.120 0.000 0.000 0.246 217 V C 3.140 179.319 176.094 0.140 0.000 1.047 217 V CA 2.263 64.674 62.300 0.184 0.000 1.035 217 V CB -0.877 31.042 31.823 0.159 0.000 0.658 217 V HN 0.371 nan 8.190 nan 0.000 0.452 218 T N -0.471 114.147 114.554 0.106 0.000 2.665 218 T HA -0.303 4.047 4.350 0.000 0.000 0.268 218 T C 1.987 176.743 174.700 0.093 0.000 1.035 218 T CA 2.022 64.175 62.100 0.088 0.000 1.151 218 T CB -0.244 68.662 68.868 0.064 0.000 0.862 218 T HN 0.391 nan 8.240 nan 0.000 0.438 219 K N 0.392 120.845 120.400 0.087 0.000 2.063 219 K HA -0.042 4.278 4.320 0.000 0.000 0.208 219 K C 2.200 178.862 176.600 0.103 0.000 1.048 219 K CA 1.122 57.458 56.287 0.081 0.000 0.928 219 K CB -0.311 32.230 32.500 0.067 0.000 0.713 219 K HN 0.294 nan 8.250 nan 0.000 0.442 220 L N 0.026 121.325 121.223 0.127 0.000 2.046 220 L HA -0.199 4.141 4.340 0.000 0.000 0.208 220 L C 2.234 179.227 176.870 0.204 0.000 1.077 220 L CA 0.914 55.849 54.840 0.157 0.000 0.747 220 L CB -0.402 41.763 42.059 0.176 0.000 0.896 220 L HN 0.038 nan 8.230 nan 0.000 0.432 221 V N -0.460 119.572 119.914 0.197 0.000 2.379 221 V HA -0.217 3.903 4.120 0.000 0.000 0.245 221 V C 2.309 178.517 176.094 0.191 0.000 1.044 221 V CA 1.530 63.969 62.300 0.230 0.000 1.036 221 V CB -0.488 31.441 31.823 0.176 0.000 0.664 221 V HN 0.418 nan 8.190 nan 0.000 0.453 222 E N 0.120 120.392 120.200 0.121 0.000 2.085 222 E HA -0.289 4.061 4.350 0.000 0.000 0.194 222 E C 2.411 179.053 176.600 0.070 0.000 0.994 222 E CA 1.585 58.028 56.400 0.070 0.000 0.801 222 E CB -0.206 29.526 29.700 0.053 0.000 0.743 222 E HN 0.455 nan 8.360 nan 0.000 0.453 223 R N 0.431 120.999 120.500 0.114 0.000 2.092 223 R HA -0.145 4.195 4.340 0.000 0.000 0.231 223 R C 2.199 178.596 176.300 0.161 0.000 1.119 223 R CA 1.419 57.588 56.100 0.115 0.000 0.970 223 R CB -0.303 30.072 30.300 0.126 0.000 0.864 223 R HN 0.428 nan 8.270 nan 0.000 0.440 224 W N 0.939 122.263 121.300 0.039 0.000 2.381 224 W HA -0.185 4.475 4.660 0.000 0.000 0.301 224 W C 1.365 177.885 176.519 0.002 0.000 1.205 224 W CA 1.038 58.407 57.345 0.039 0.000 1.285 224 W CB -0.179 29.323 29.460 0.070 0.000 1.133 224 W HN 0.099 nan 8.180 nan 0.000 0.521 225 I N 1.886 122.292 120.570 -0.272 0.000 2.179 225 I HA -0.375 3.795 4.170 0.000 0.000 0.242 225 I C 2.829 178.748 176.117 -0.330 0.000 1.088 225 I CA 2.084 63.141 61.300 -0.404 0.000 1.357 225 I CB -0.659 37.234 38.000 -0.178 0.000 1.051 225 I HN -0.010 nan 8.210 nan 0.000 0.409 226 S N -0.009 115.582 115.700 -0.180 0.000 2.383 226 S HA -0.090 4.380 4.470 0.000 0.000 0.227 226 S C 1.921 176.432 174.600 -0.149 0.000 1.026 226 S CA 0.889 59.010 58.200 -0.131 0.000 0.981 226 S CB -0.793 62.370 63.200 -0.062 0.000 0.818 226 S HN 0.241 nan 8.310 nan 0.000 0.472 227 V N 2.620 122.443 119.914 -0.152 0.000 2.719 227 V HA -0.055 4.065 4.120 0.000 0.000 0.252 227 V C 2.907 178.870 176.094 -0.219 0.000 1.065 227 V CA 1.654 63.886 62.300 -0.112 0.000 1.086 227 V CB -0.509 31.322 31.823 0.015 0.000 0.700 227 V HN 0.813 nan 8.190 nan 0.000 0.467 228 S N -0.578 114.827 115.700 -0.491 0.000 2.441 228 S HA 0.261 4.731 4.470 0.000 0.000 0.224 228 S C 1.703 176.084 174.600 -0.365 0.000 1.043 228 S CA 0.752 58.583 58.200 -0.614 0.000 0.948 228 S CB 0.565 62.856 63.200 -1.515 0.000 0.810 228 S HN 1.119 nan 8.310 nan 0.000 0.504 229 G N 1.114 109.715 108.800 -0.331 0.000 2.137 229 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 229 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 229 G C 0.742 175.524 174.900 -0.198 0.000 1.002 229 G CA 0.472 45.447 45.100 -0.209 0.000 0.702 229 G HN 1.333 nan 8.290 nan 0.000 0.515 230 V N -2.678 117.070 119.914 -0.277 0.000 2.626 230 V HA 0.286 4.406 4.120 0.000 0.000 0.252 230 V C 2.728 178.742 176.094 -0.132 0.000 1.067 230 V CA 2.210 64.396 62.300 -0.191 0.000 1.081 230 V CB -0.766 30.928 31.823 -0.214 0.000 0.686 230 V HN 1.414 nan 8.190 nan 0.000 0.468 231 A N 0.207 122.942 122.820 -0.141 0.000 2.206 231 A HA -0.061 4.259 4.320 0.000 0.000 0.211 231 A C 1.702 179.239 177.584 -0.078 0.000 1.158 231 A CA 1.110 53.087 52.037 -0.099 0.000 0.761 231 A CB -0.658 18.285 19.000 -0.095 0.000 0.801 231 A HN 0.541 nan 8.150 nan 0.000 0.473 232 D N 0.161 120.513 120.400 -0.080 0.000 2.263 232 D HA -0.039 4.601 4.640 0.000 0.000 0.208 232 D C -0.083 176.186 176.300 -0.052 0.000 0.971 232 D CA 1.150 55.113 54.000 -0.061 0.000 0.867 232 D CB 0.082 40.846 40.800 -0.059 0.000 0.929 232 D HN 0.487 nan 8.370 nan 0.000 0.492 233 D N -1.276 119.091 120.400 -0.056 0.000 2.686 233 D HA 0.132 4.772 4.640 0.000 0.000 0.249 233 D C -2.015 174.248 176.300 -0.062 0.000 1.260 233 D CA -1.977 51.991 54.000 -0.052 0.000 0.910 233 D CB 2.188 42.959 40.800 -0.047 0.000 1.323 233 D HN -0.247 nan 8.370 nan 0.000 0.561 234 P HA -0.114 nan 4.420 nan 0.000 0.223 234 P C 0.524 177.775 177.300 -0.081 0.000 1.144 234 P CA 0.704 63.766 63.100 -0.062 0.000 0.783 234 P CB 0.468 32.137 31.700 -0.053 0.000 0.771 235 N N -0.779 117.865 118.700 -0.095 0.000 2.422 235 N HA -0.004 4.736 4.740 0.000 0.000 0.181 235 N C 0.539 175.920 175.510 -0.215 0.000 1.080 235 N CA 0.247 53.211 53.050 -0.143 0.000 0.893 235 N CB -0.540 37.876 38.487 -0.118 0.000 0.973 235 N HN 0.129 nan 8.380 nan 0.000 0.456 236 N N 1.045 119.662 118.700 -0.139 0.000 2.454 236 N HA -0.052 4.688 4.740 0.000 0.000 0.254 236 N C -0.250 175.192 175.510 -0.113 0.000 1.228 236 N CA 0.300 53.289 53.050 -0.103 0.000 0.900 236 N CB 0.225 38.690 38.487 -0.036 0.000 1.089 236 N HN 0.129 nan 8.380 nan 0.000 0.449 237 Y N 1.112 121.439 120.300 0.046 0.000 2.411 237 Y HA -0.049 4.501 4.550 0.000 0.000 0.333 237 Y C 1.590 177.528 175.900 0.063 0.000 1.186 237 Y CA -0.455 57.687 58.100 0.070 0.000 1.381 237 Y CB 0.612 39.134 38.460 0.104 0.000 1.273 237 Y HN 0.437 nan 8.280 nan 0.000 0.546 238 L N 2.527 123.864 121.223 0.189 0.000 2.042 238 L HA -0.071 4.269 4.340 0.000 0.000 0.210 238 L C -0.143 176.752 176.870 0.041 0.000 1.076 238 L CA 1.646 56.485 54.840 -0.002 0.000 0.749 238 L CB -0.412 41.537 42.059 -0.184 0.000 0.893 238 L HN 0.417 nan 8.230 nan 0.000 0.432 239 F N -0.406 119.754 119.950 0.349 0.000 2.421 239 F HA 0.466 4.993 4.527 0.000 0.000 0.337 239 F C 0.536 176.467 175.800 0.219 0.000 1.105 239 F CA -0.612 57.544 58.000 0.259 0.000 1.049 239 F CB 0.920 39.923 39.000 0.005 0.000 1.139 239 F HN 0.132 nan 8.300 nan 0.000 0.479 240 C N 1.308 120.885 119.300 0.462 0.000 3.285 240 C HA 0.784 5.244 4.460 0.000 0.000 0.320 240 C C -0.487 174.634 174.990 0.218 0.000 1.411 240 C CA -1.588 57.609 59.018 0.298 0.000 1.429 240 C CB 1.778 29.698 27.740 0.301 0.000 1.812 240 C HN 0.999 nan 8.230 nan 0.000 0.454 241 R N 0.948 121.532 120.500 0.140 0.000 2.594 241 R HA 0.673 5.013 4.340 0.000 0.000 0.272 241 R C -1.225 175.158 176.300 0.138 0.000 1.074 241 R CA -0.258 55.898 56.100 0.093 0.000 1.105 241 R CB 0.302 30.635 30.300 0.055 0.000 1.008 241 R HN 0.606 nan 8.270 nan 0.000 0.472 242 V N 3.256 123.233 119.914 0.106 0.000 2.444 242 V HA 0.363 4.483 4.120 0.000 0.000 0.294 242 V C 0.284 176.423 176.094 0.074 0.000 1.022 242 V CA -0.894 61.480 62.300 0.123 0.000 0.850 242 V CB 1.385 33.295 31.823 0.144 0.000 0.992 242 V HN 0.744 nan 8.190 nan 0.000 0.426 243 R N 2.437 122.978 120.500 0.068 0.000 2.583 243 R HA 0.261 4.601 4.340 0.000 0.000 0.268 243 R C 1.504 177.830 176.300 0.043 0.000 1.101 243 R CA -0.546 55.583 56.100 0.048 0.000 1.180 243 R CB 0.891 31.216 30.300 0.042 0.000 1.128 243 R HN 0.823 nan 8.270 nan 0.000 0.568 244 K N 0.574 120.994 120.400 0.033 0.000 2.218 244 K HA -0.187 4.133 4.320 0.000 0.000 0.205 244 K C 0.943 177.562 176.600 0.031 0.000 1.046 244 K CA 2.015 58.319 56.287 0.030 0.000 0.933 244 K CB -0.241 32.273 32.500 0.023 0.000 0.728 244 K HN 0.509 nan 8.250 nan 0.000 0.454 245 N N 0.651 119.371 118.700 0.032 0.000 2.434 245 N HA 0.025 4.765 4.740 0.000 0.000 0.196 245 N C 0.870 176.403 175.510 0.039 0.000 1.183 245 N CA 0.702 53.770 53.050 0.031 0.000 0.849 245 N CB 0.193 38.696 38.487 0.026 0.000 0.992 245 N HN 0.501 nan 8.380 nan 0.000 0.460 246 G N -0.866 107.964 108.800 0.049 0.000 2.153 246 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 246 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 246 G C -0.455 174.489 174.900 0.074 0.000 0.994 246 G CA 0.405 45.544 45.100 0.064 0.000 0.698 246 G HN 0.330 nan 8.290 nan 0.000 0.521 247 V N 0.621 120.575 119.914 0.066 0.000 2.394 247 V HA 0.774 4.894 4.120 0.000 0.000 0.282 247 V C 0.816 176.961 176.094 0.084 0.000 1.031 247 V CA -0.447 61.889 62.300 0.060 0.000 0.881 247 V CB 1.474 33.320 31.823 0.038 0.000 0.982 247 V HN 1.034 nan 8.190 nan 0.000 0.451 248 A N 3.845 126.719 122.820 0.091 0.000 2.354 248 A HA 0.752 5.072 4.320 0.000 0.000 0.269 248 A C 0.460 178.091 177.584 0.077 0.000 1.109 248 A CA 0.015 52.131 52.037 0.132 0.000 0.800 248 A CB 0.654 19.724 19.000 0.116 0.000 1.045 248 A HN 1.397 nan 8.150 nan 0.000 0.489 249 A N 4.466 127.348 122.820 0.103 0.000 2.644 249 A HA 0.635 4.955 4.320 0.000 0.000 0.343 249 A C -2.456 175.181 177.584 0.088 0.000 1.324 249 A CA -1.473 50.608 52.037 0.074 0.000 0.846 249 A CB -0.156 18.885 19.000 0.068 0.000 1.128 249 A HN 0.643 nan 8.150 nan 0.000 0.484 250 P HA 0.309 nan 4.420 nan 0.000 0.271 250 P C -0.201 177.146 177.300 0.078 0.000 1.218 250 P CA 0.142 63.285 63.100 0.072 0.000 0.780 250 P CB 1.507 33.211 31.700 0.006 0.000 0.901 251 S N 0.380 116.152 115.700 0.121 0.000 2.541 251 S HA 0.590 5.060 4.470 0.000 0.000 0.271 251 S C 0.306 174.992 174.600 0.142 0.000 1.133 251 S CA -0.248 58.029 58.200 0.127 0.000 0.876 251 S CB 1.211 64.503 63.200 0.154 0.000 1.105 251 S HN 0.415 nan 8.310 nan 0.000 0.470 252 A N 2.109 124.968 122.820 0.065 0.000 2.267 252 A HA 0.254 4.574 4.320 0.000 0.000 0.213 252 A C 1.503 179.108 177.584 0.036 0.000 1.192 252 A CA 1.041 53.053 52.037 -0.041 0.000 0.851 252 A CB -0.416 18.545 19.000 -0.065 0.000 0.881 252 A HN 1.013 nan 8.150 nan 0.000 0.494 253 T N -4.982 109.675 114.554 0.173 0.000 2.964 253 T HA 0.267 4.617 4.350 0.000 0.000 0.249 253 T C 0.651 175.509 174.700 0.264 0.000 1.000 253 T CA 0.567 62.786 62.100 0.197 0.000 0.992 253 T CB 0.035 68.963 68.868 0.101 0.000 1.087 253 T HN 0.094 nan 8.240 nan 0.000 0.489 254 S N 1.680 117.524 115.700 0.240 0.000 2.474 254 S HA 0.458 4.928 4.470 0.000 0.000 0.321 254 S C -0.537 174.068 174.600 0.008 0.000 1.080 254 S CA -0.721 57.547 58.200 0.113 0.000 1.106 254 S CB 0.898 64.144 63.200 0.076 0.000 0.984 254 S HN 0.428 nan 8.310 nan 0.000 0.464 255 Q N 2.052 121.699 119.800 -0.255 0.000 2.312 255 Q HA 0.341 4.681 4.340 0.000 0.000 0.236 255 Q C -0.551 175.334 176.000 -0.191 0.000 0.965 255 Q CA -0.713 54.789 55.803 -0.501 0.000 0.894 255 Q CB 0.761 29.154 28.738 -0.575 0.000 1.225 255 Q HN 0.521 nan 8.270 nan 0.000 0.478 256 L N 1.831 122.969 121.223 -0.141 0.000 2.360 256 L HA 0.095 4.435 4.340 0.000 0.000 0.276 256 L C -0.142 176.663 176.870 -0.108 0.000 1.121 256 L CA 0.465 55.255 54.840 -0.083 0.000 0.845 256 L CB 0.777 42.797 42.059 -0.066 0.000 1.143 256 L HN 0.728 nan 8.230 nan 0.000 0.452 257 S N 1.844 117.495 115.700 -0.082 0.000 2.573 257 S HA 0.059 4.529 4.470 0.000 0.000 0.277 257 S C 1.406 175.969 174.600 -0.061 0.000 1.346 257 S CA 0.062 58.228 58.200 -0.057 0.000 1.034 257 S CB 0.498 63.680 63.200 -0.031 0.000 0.879 257 S HN 0.838 nan 8.310 nan 0.000 0.528 258 T N 0.237 114.781 114.554 -0.016 0.000 2.833 258 T HA -0.171 4.179 4.350 0.000 0.000 0.269 258 T C 1.754 176.458 174.700 0.007 0.000 1.054 258 T CA 1.153 63.258 62.100 0.009 0.000 1.135 258 T CB -0.411 68.488 68.868 0.053 0.000 0.869 258 T HN 0.634 nan 8.240 nan 0.000 0.466 259 R N 2.170 122.673 120.500 0.004 0.000 2.081 259 R HA 0.155 4.495 4.340 0.000 0.000 0.235 259 R C 2.613 178.904 176.300 -0.015 0.000 1.131 259 R CA 1.669 57.773 56.100 0.007 0.000 0.960 259 R CB -1.208 29.097 30.300 0.008 0.000 0.856 259 R HN 0.495 nan 8.270 nan 0.000 0.436 260 A N 0.203 122.990 122.820 -0.056 0.000 1.933 260 A HA -0.073 4.247 4.320 0.000 0.000 0.218 260 A C 2.211 179.692 177.584 -0.172 0.000 1.175 260 A CA 1.384 53.361 52.037 -0.100 0.000 0.628 260 A CB -0.530 18.398 19.000 -0.121 0.000 0.814 260 A HN 0.351 nan 8.150 nan 0.000 0.444 261 L N -0.978 120.115 121.223 -0.217 0.000 2.109 261 L HA -0.158 4.182 4.340 0.000 0.000 0.207 261 L C 2.527 179.417 176.870 0.032 0.000 1.086 261 L CA 1.384 56.008 54.840 -0.360 0.000 0.760 261 L CB -0.590 41.247 42.059 -0.370 0.000 0.910 261 L HN 0.460 nan 8.230 nan 0.000 0.437 262 E N 0.239 120.514 120.200 0.125 0.000 2.077 262 E HA -0.164 4.187 4.350 0.000 0.000 0.193 262 E C 2.230 178.951 176.600 0.202 0.000 0.989 262 E CA 1.017 57.555 56.400 0.230 0.000 0.800 262 E CB -0.256 29.522 29.700 0.130 0.000 0.746 262 E HN 0.539 nan 8.360 nan 0.000 0.452 263 G N 1.237 110.088 108.800 0.085 0.000 2.442 263 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 263 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 263 G C 1.577 176.519 174.900 0.070 0.000 1.141 263 G CA 0.621 45.759 45.100 0.063 0.000 0.763 263 G HN 0.124 nan 8.290 nan 0.000 0.554 264 I N -0.431 120.141 120.570 0.004 0.000 2.179 264 I HA -0.128 4.042 4.170 0.000 0.000 0.242 264 I C 2.487 178.649 176.117 0.074 0.000 1.088 264 I CA 0.948 62.229 61.300 -0.032 0.000 1.357 264 I CB -0.321 37.557 38.000 -0.203 0.000 1.051 264 I HN 0.107 nan 8.210 nan 0.000 0.409 265 F N 0.976 121.016 119.950 0.151 0.000 2.091 265 F HA -0.302 4.225 4.527 0.000 0.000 0.299 265 F C 2.697 178.678 175.800 0.302 0.000 1.103 265 F CA 2.016 60.124 58.000 0.180 0.000 1.228 265 F CB -0.257 38.837 39.000 0.156 0.000 0.984 265 F HN 0.117 nan 8.300 nan 0.000 0.477 266 E N 0.206 120.651 120.200 0.407 0.000 2.047 266 E HA -0.205 4.145 4.350 0.000 0.000 0.191 266 E C 2.307 179.070 176.600 0.271 0.000 0.987 266 E CA 0.981 57.561 56.400 0.301 0.000 0.799 266 E CB -0.213 29.595 29.700 0.181 0.000 0.752 266 E HN 0.320 nan 8.360 nan 0.000 0.449 267 A N 0.246 123.185 122.820 0.198 0.000 1.940 267 A HA -0.185 4.135 4.320 0.000 0.000 0.219 267 A C 2.365 180.061 177.584 0.186 0.000 1.176 267 A CA 2.102 54.228 52.037 0.148 0.000 0.631 267 A CB -0.966 18.086 19.000 0.087 0.000 0.814 267 A HN 0.361 nan 8.150 nan 0.000 0.446 268 T N -1.416 113.292 114.554 0.256 0.000 2.867 268 T HA -0.129 4.221 4.350 0.000 0.000 0.268 268 T C 1.862 176.843 174.700 0.468 0.000 1.057 268 T CA 1.283 63.582 62.100 0.332 0.000 1.136 268 T CB -0.414 68.654 68.868 0.335 0.000 0.874 268 T HN 0.676 nan 8.240 nan 0.000 0.466 269 H N 1.187 120.507 119.070 0.416 0.000 2.389 269 H HA 0.103 4.659 4.556 0.000 0.000 0.299 269 H C 2.554 177.934 175.328 0.086 0.000 1.081 269 H CA 1.238 57.357 56.048 0.119 0.000 1.345 269 H CB 0.077 29.791 29.762 -0.079 0.000 1.393 269 H HN 0.198 nan 8.280 nan 0.000 0.520 270 R N 0.086 120.689 120.500 0.173 0.000 2.096 270 R HA -0.113 4.227 4.340 0.000 0.000 0.235 270 R C 2.553 178.861 176.300 0.014 0.000 1.127 270 R CA 1.090 57.245 56.100 0.092 0.000 0.968 270 R CB -0.267 30.098 30.300 0.108 0.000 0.861 270 R HN 0.231 nan 8.270 nan 0.000 0.440 271 L N 0.326 121.570 121.223 0.034 0.000 2.127 271 L HA -0.142 4.198 4.340 0.000 0.000 0.211 271 L C 1.527 178.345 176.870 -0.087 0.000 1.089 271 L CA 1.855 56.696 54.840 0.001 0.000 0.757 271 L CB -0.004 42.084 42.059 0.048 0.000 0.899 271 L HN 0.224 nan 8.230 nan 0.000 0.434 272 I N -3.152 117.300 120.570 -0.196 0.000 3.445 272 I HA -0.063 4.107 4.170 0.000 0.000 0.288 272 I C 1.054 176.794 176.117 -0.629 0.000 1.198 272 I CA 0.403 61.431 61.300 -0.453 0.000 1.417 272 I CB 0.184 37.806 38.000 -0.629 0.000 1.205 272 I HN 0.072 nan 8.210 nan 0.000 0.448 273 Y N 0.602 120.719 120.300 -0.304 0.000 2.453 273 Y HA 0.470 5.020 4.550 0.000 0.000 0.247 273 Y C 1.355 177.153 175.900 -0.171 0.000 1.124 273 Y CA 0.232 58.146 58.100 -0.310 0.000 1.243 273 Y CB 0.769 38.866 38.460 -0.605 0.000 1.213 273 Y HN 0.158 nan 8.280 nan 0.000 0.523 274 G N 1.184 109.976 108.800 -0.013 0.000 2.508 274 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 274 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 274 G C -0.160 174.778 174.900 0.063 0.000 1.287 274 G CA -0.735 44.378 45.100 0.022 0.000 0.916 274 G HN 0.537 nan 8.290 nan 0.000 0.574 275 A N -0.074 122.778 122.820 0.053 0.000 2.406 275 A HA 0.590 4.911 4.320 0.000 0.000 0.243 275 A C 0.782 178.408 177.584 0.070 0.000 1.082 275 A CA 1.117 53.188 52.037 0.057 0.000 0.786 275 A CB 0.183 19.204 19.000 0.035 0.000 1.029 275 A HN 0.856 nan 8.150 nan 0.000 0.495 276 K N 0.285 120.719 120.400 0.057 0.000 2.295 276 K HA 0.107 4.427 4.320 0.000 0.000 0.270 276 K C -0.069 176.541 176.600 0.017 0.000 1.011 276 K CA 0.053 56.360 56.287 0.035 0.000 0.953 276 K CB 0.418 32.923 32.500 0.009 0.000 0.956 276 K HN 0.840 nan 8.250 nan 0.000 0.477 277 D N 1.028 121.431 120.400 0.005 0.000 2.419 277 D HA -0.092 4.548 4.640 0.000 0.000 0.236 277 D C 0.287 176.582 176.300 -0.008 0.000 1.165 277 D CA 0.216 54.214 54.000 -0.003 0.000 0.882 277 D CB 0.744 41.537 40.800 -0.013 0.000 1.201 277 D HN 0.483 nan 8.370 nan 0.000 0.443 278 D N 0.261 120.657 120.400 -0.007 0.000 2.355 278 D HA -0.099 4.541 4.640 0.000 0.000 0.218 278 D C 1.742 178.034 176.300 -0.015 0.000 1.004 278 D CA 0.650 54.645 54.000 -0.009 0.000 0.880 278 D CB -0.352 40.444 40.800 -0.006 0.000 0.911 278 D HN 0.293 nan 8.370 nan 0.000 0.528 279 S N 0.161 115.850 115.700 -0.018 0.000 2.402 279 S HA -0.080 4.390 4.470 0.000 0.000 0.233 279 S C 2.189 176.773 174.600 -0.027 0.000 1.030 279 S CA 1.237 59.424 58.200 -0.021 0.000 1.003 279 S CB -1.046 62.141 63.200 -0.022 0.000 0.813 279 S HN 0.659 nan 8.310 nan 0.000 0.477 280 G N 0.227 109.008 108.800 -0.032 0.000 2.195 280 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 280 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 280 G C -0.028 174.838 174.900 -0.056 0.000 0.984 280 G CA 0.221 45.298 45.100 -0.040 0.000 0.633 280 G HN 0.648 nan 8.290 nan 0.000 0.525 281 Q N 0.304 120.072 119.800 -0.054 0.000 2.524 281 Q HA 0.451 4.791 4.340 0.000 0.000 0.246 281 Q C 0.981 176.918 176.000 -0.106 0.000 1.063 281 Q CA 0.033 55.797 55.803 -0.065 0.000 0.945 281 Q CB 0.530 29.244 28.738 -0.039 0.000 1.292 281 Q HN 0.475 nan 8.270 nan 0.000 0.518 282 R N 0.285 120.688 120.500 -0.163 0.000 2.577 282 R HA 0.136 4.476 4.340 0.000 0.000 0.269 282 R C -0.439 175.733 176.300 -0.215 0.000 1.084 282 R CA -0.308 55.588 56.100 -0.339 0.000 1.163 282 R CB 0.424 30.334 30.300 -0.650 0.000 1.100 282 R HN 0.727 nan 8.270 nan 0.000 0.547 283 Y N -0.919 119.343 120.300 -0.063 0.000 3.929 283 Y HA -0.261 4.289 4.550 0.000 0.000 0.225 283 Y C 0.949 176.778 175.900 -0.119 0.000 1.200 283 Y CA -0.294 57.761 58.100 -0.075 0.000 1.791 283 Y CB -1.865 36.564 38.460 -0.051 0.000 1.561 283 Y HN 0.566 nan 8.280 nan 0.000 0.657 284 L N -0.917 120.277 121.223 -0.049 0.000 2.270 284 L HA 0.206 4.547 4.340 0.000 0.000 0.210 284 L C 1.591 178.260 176.870 -0.336 0.000 1.104 284 L CA 0.803 55.568 54.840 -0.125 0.000 0.804 284 L CB 0.002 42.007 42.059 -0.090 0.000 0.937 284 L HN 0.405 nan 8.230 nan 0.000 0.450 285 A N -1.777 120.804 122.820 -0.398 0.000 2.344 285 A HA 0.467 4.787 4.320 0.000 0.000 0.307 285 A C -1.242 176.112 177.584 -0.384 0.000 1.151 285 A CA -0.608 50.908 52.037 -0.869 0.000 0.842 285 A CB 0.444 19.175 19.000 -0.449 0.000 1.350 285 A HN 0.011 nan 8.150 nan 0.000 0.459 286 W N 1.077 122.251 121.300 -0.211 0.000 2.148 286 W HA 0.430 5.090 4.660 0.000 0.000 0.347 286 W C 0.697 177.202 176.519 -0.024 0.000 1.288 286 W CA 0.392 57.738 57.345 0.002 0.000 1.252 286 W CB 0.479 30.087 29.460 0.247 0.000 1.156 286 W HN 0.906 nan 8.180 nan 0.000 0.580 287 S N -0.496 115.225 115.700 0.034 0.000 2.840 287 S HA 0.593 5.063 4.470 0.000 0.000 0.307 287 S C 0.855 175.156 174.600 -0.499 0.000 1.180 287 S CA -0.304 57.865 58.200 -0.052 0.000 0.846 287 S CB 1.200 64.463 63.200 0.105 0.000 1.233 287 S HN 0.534 nan 8.310 nan 0.000 0.548 288 G N 0.043 108.760 108.800 -0.138 0.000 2.507 288 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 288 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 288 G C 1.079 175.886 174.900 -0.155 0.000 1.119 288 G CA 1.618 46.680 45.100 -0.062 0.000 0.751 288 G HN 0.911 nan 8.290 nan 0.000 0.574 289 H N -0.248 118.689 119.070 -0.222 0.000 2.563 289 H HA 0.285 4.841 4.556 0.000 0.000 0.264 289 H C 2.574 177.780 175.328 -0.203 0.000 0.957 289 H CA 0.826 56.783 56.048 -0.151 0.000 1.173 289 H CB 0.289 29.986 29.762 -0.107 0.000 1.420 289 H HN 0.241 nan 8.280 nan 0.000 0.551 290 S N -0.066 115.392 115.700 -0.403 0.000 2.359 290 S HA -0.217 4.253 4.470 0.000 0.000 0.224 290 S C 2.345 176.844 174.600 -0.168 0.000 1.035 290 S CA 1.181 59.206 58.200 -0.291 0.000 1.018 290 S CB -0.482 62.526 63.200 -0.320 0.000 0.876 290 S HN 0.650 nan 8.310 nan 0.000 0.448 291 A N 1.511 124.225 122.820 -0.176 0.000 2.015 291 A HA -0.040 4.280 4.320 0.000 0.000 0.219 291 A C 2.121 179.725 177.584 0.033 0.000 1.163 291 A CA 0.952 53.069 52.037 0.134 0.000 0.646 291 A CB -0.356 18.779 19.000 0.224 0.000 0.806 291 A HN 0.415 nan 8.150 nan 0.000 0.448 292 R N -0.801 119.638 120.500 -0.102 0.000 2.066 292 R HA -0.086 4.254 4.340 0.000 0.000 0.232 292 R C 2.174 178.531 176.300 0.096 0.000 1.131 292 R CA 1.471 57.543 56.100 -0.046 0.000 0.955 292 R CB -0.721 29.533 30.300 -0.076 0.000 0.851 292 R HN 0.453 nan 8.270 nan 0.000 0.432 293 V N 0.575 120.470 119.914 -0.031 0.000 2.379 293 V HA -0.037 4.083 4.120 0.000 0.000 0.245 293 V C 2.017 178.186 176.094 0.125 0.000 1.044 293 V CA 2.276 64.653 62.300 0.128 0.000 1.036 293 V CB -0.633 31.149 31.823 -0.068 0.000 0.664 293 V HN 0.420 nan 8.190 nan 0.000 0.453 294 G N -0.339 108.522 108.800 0.102 0.000 2.446 294 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 294 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 294 G C 1.784 176.796 174.900 0.187 0.000 1.168 294 G CA 1.202 46.397 45.100 0.157 0.000 0.771 294 G HN 0.869 nan 8.290 nan 0.000 0.551 295 A N 0.953 123.828 122.820 0.091 0.000 1.930 295 A HA 0.342 4.662 4.320 0.000 0.000 0.217 295 A C 2.789 180.330 177.584 -0.072 0.000 1.175 295 A CA 2.115 54.045 52.037 -0.179 0.000 0.627 295 A CB -0.656 18.012 19.000 -0.554 0.000 0.815 295 A HN 0.761 nan 8.150 nan 0.000 0.443 296 A N -0.128 122.701 122.820 0.015 0.000 1.898 296 A HA -0.115 4.205 4.320 0.000 0.000 0.216 296 A C 2.224 179.842 177.584 0.056 0.000 1.181 296 A CA 1.481 53.545 52.037 0.044 0.000 0.620 296 A CB -0.412 18.634 19.000 0.077 0.000 0.819 296 A HN 0.526 nan 8.150 nan 0.000 0.442 297 R N -0.152 120.398 120.500 0.082 0.000 2.073 297 R HA -0.118 4.222 4.340 0.000 0.000 0.234 297 R C 1.651 177.985 176.300 0.058 0.000 1.134 297 R CA 1.578 57.719 56.100 0.069 0.000 0.952 297 R CB -0.383 29.962 30.300 0.076 0.000 0.850 297 R HN 0.443 nan 8.270 nan 0.000 0.433 298 D N 0.212 120.655 120.400 0.073 0.000 2.144 298 D HA -0.169 4.471 4.640 0.000 0.000 0.199 298 D C 1.830 178.156 176.300 0.044 0.000 0.984 298 D CA 1.314 55.359 54.000 0.075 0.000 0.834 298 D CB -0.049 40.837 40.800 0.142 0.000 0.955 298 D HN 0.226 nan 8.370 nan 0.000 0.465 299 M N 0.269 119.881 119.600 0.020 0.000 2.099 299 M HA -0.101 4.379 4.480 0.000 0.000 0.262 299 M C 2.250 178.558 176.300 0.014 0.000 1.067 299 M CA 1.275 56.578 55.300 0.005 0.000 1.124 299 M CB -0.036 32.555 32.600 -0.015 0.000 1.353 299 M HN -0.019 nan 8.290 nan 0.000 0.410 300 A N 0.430 123.262 122.820 0.020 0.000 1.883 300 A HA -0.189 4.131 4.320 0.000 0.000 0.217 300 A C 2.110 179.705 177.584 0.018 0.000 1.186 300 A CA 1.676 53.724 52.037 0.018 0.000 0.624 300 A CB -0.668 18.344 19.000 0.021 0.000 0.822 300 A HN 0.436 nan 8.150 nan 0.000 0.444 301 R N -0.732 119.782 120.500 0.024 0.000 2.096 301 R HA -0.049 4.291 4.340 0.000 0.000 0.235 301 R C 2.203 178.515 176.300 0.020 0.000 1.127 301 R CA 1.124 57.238 56.100 0.023 0.000 0.968 301 R CB -0.401 29.916 30.300 0.029 0.000 0.861 301 R HN 0.495 nan 8.270 nan 0.000 0.440 302 A N 0.139 122.972 122.820 0.022 0.000 2.235 302 A HA 0.146 4.466 4.320 0.000 0.000 0.208 302 A C 1.350 178.942 177.584 0.013 0.000 1.172 302 A CA 0.865 52.913 52.037 0.019 0.000 0.786 302 A CB -0.205 18.808 19.000 0.022 0.000 0.804 302 A HN 0.481 nan 8.150 nan 0.000 0.479 303 G N -1.242 107.565 108.800 0.012 0.000 2.147 303 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 303 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 303 G C 0.140 175.044 174.900 0.006 0.000 1.005 303 G CA 0.076 45.181 45.100 0.008 0.000 0.713 303 G HN 0.795 nan 8.290 nan 0.000 0.515 304 V N 1.927 121.844 119.914 0.005 0.000 2.540 304 V HA 0.379 4.499 4.120 0.000 0.000 0.297 304 V C 1.507 177.603 176.094 0.003 0.000 1.024 304 V CA 0.353 62.654 62.300 0.001 0.000 1.105 304 V CB 0.928 32.748 31.823 -0.004 0.000 0.938 304 V HN 1.070 nan 8.190 nan 0.000 0.482 305 S N 5.041 120.742 115.700 0.002 0.000 2.568 305 S HA 0.224 4.694 4.470 0.000 0.000 0.282 305 S C 1.089 175.694 174.600 0.008 0.000 1.338 305 S CA -0.449 57.754 58.200 0.004 0.000 1.045 305 S CB 0.403 63.604 63.200 0.002 0.000 0.873 305 S HN 0.483 nan 8.310 nan 0.000 0.516 306 I N 2.041 122.618 120.570 0.011 0.000 2.151 306 I HA -0.119 4.051 4.170 0.000 0.000 0.243 306 I C -0.703 175.431 176.117 0.028 0.000 1.080 306 I CA 1.182 62.494 61.300 0.020 0.000 1.339 306 I CB -1.597 36.412 38.000 0.015 0.000 1.039 306 I HN 0.519 nan 8.210 nan 0.000 0.409 307 P HA -0.196 nan 4.420 nan 0.000 0.216 307 P C 1.392 178.695 177.300 0.005 0.000 1.150 307 P CA 1.521 64.629 63.100 0.014 0.000 0.843 307 P CB -0.047 31.657 31.700 0.006 0.000 0.787 308 E N -0.982 119.217 120.200 -0.002 0.000 2.107 308 E HA -0.078 4.272 4.350 0.000 0.000 0.191 308 E C 2.084 178.668 176.600 -0.026 0.000 0.982 308 E CA 0.676 57.064 56.400 -0.020 0.000 0.809 308 E CB -0.410 29.277 29.700 -0.021 0.000 0.756 308 E HN 0.272 nan 8.360 nan 0.000 0.459 309 I N 0.753 121.327 120.570 0.007 0.000 2.127 309 I HA -0.324 3.846 4.170 0.000 0.000 0.241 309 I C 2.530 178.690 176.117 0.072 0.000 1.075 309 I CA 1.329 62.653 61.300 0.041 0.000 1.334 309 I CB -0.185 37.863 38.000 0.080 0.000 1.040 309 I HN 0.136 nan 8.210 nan 0.000 0.405 310 M N -0.357 119.317 119.600 0.125 0.000 2.229 310 M HA -0.218 4.262 4.480 0.000 0.000 0.264 310 M C 2.368 178.624 176.300 -0.072 0.000 1.063 310 M CA 1.487 56.892 55.300 0.176 0.000 1.114 310 M CB -0.307 32.412 32.600 0.198 0.000 1.387 310 M HN 0.232 nan 8.290 nan 0.000 0.420 311 Q N 0.308 120.061 119.800 -0.078 0.000 2.084 311 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 311 Q C 1.979 177.850 176.000 -0.215 0.000 0.978 311 Q CA 1.860 57.590 55.803 -0.122 0.000 0.844 311 Q CB -0.054 28.637 28.738 -0.078 0.000 0.898 311 Q HN 0.564 nan 8.270 nan 0.000 0.426 312 A N -0.089 122.587 122.820 -0.239 0.000 1.929 312 A HA -0.025 4.295 4.320 0.000 0.000 0.216 312 A C 2.106 179.379 177.584 -0.518 0.000 1.176 312 A CA 1.406 53.261 52.037 -0.302 0.000 0.628 312 A CB -0.685 18.170 19.000 -0.241 0.000 0.816 312 A HN 0.557 nan 8.150 nan 0.000 0.444 313 G N -1.942 106.332 108.800 -0.877 0.000 2.777 313 G HA2 0.358 4.318 3.960 0.000 0.000 0.211 313 G HA3 0.358 4.318 3.960 0.000 0.000 0.211 313 G C 1.116 175.102 174.900 -1.524 0.000 1.149 313 G CA 0.530 44.567 45.100 -1.772 0.000 0.785 313 G HN 1.625 nan 8.290 nan 0.000 0.536 314 G N -0.908 107.381 108.800 -0.852 0.000 2.198 314 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 314 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 314 G C 0.089 174.786 174.900 -0.339 0.000 1.042 314 G CA -0.016 44.795 45.100 -0.482 0.000 0.791 314 G HN 0.261 nan 8.290 nan 0.000 0.502 315 W N -0.129 121.136 121.300 -0.059 0.000 2.496 315 W HA 0.577 5.237 4.660 0.000 0.000 0.327 315 W C 1.360 177.859 176.519 -0.033 0.000 1.086 315 W CA -0.143 57.176 57.345 -0.043 0.000 1.222 315 W CB 1.012 30.436 29.460 -0.061 0.000 1.304 315 W HN 0.337 nan 8.180 nan 0.000 0.547 316 T N -2.221 112.458 114.554 0.208 0.000 3.037 316 T HA 0.014 4.364 4.350 0.000 0.000 0.252 316 T C 0.301 175.055 174.700 0.090 0.000 1.073 316 T CA 0.344 62.510 62.100 0.111 0.000 1.091 316 T CB 0.383 69.296 68.868 0.075 0.000 0.935 316 T HN 0.297 nan 8.240 nan 0.000 0.488 317 N N 1.288 120.045 118.700 0.095 0.000 2.284 317 N HA 0.264 5.004 4.740 0.000 0.000 0.300 317 N C 1.114 176.633 175.510 0.015 0.000 1.047 317 N CA -0.188 52.888 53.050 0.043 0.000 0.821 317 N CB 2.659 41.160 38.487 0.024 0.000 1.337 317 N HN 0.072 nan 8.380 nan 0.000 0.482 318 V N 0.896 120.811 119.914 0.001 0.000 3.141 318 V HA 0.002 4.122 4.120 0.000 0.000 0.265 318 V C 1.421 177.481 176.094 -0.058 0.000 1.126 318 V CA 0.899 63.187 62.300 -0.020 0.000 1.141 318 V CB -0.498 31.320 31.823 -0.007 0.000 0.743 318 V HN 0.539 nan 8.190 nan 0.000 0.492 319 N N 0.733 119.398 118.700 -0.059 0.000 2.309 319 N HA -0.045 4.695 4.740 0.000 0.000 0.182 319 N C 1.606 177.050 175.510 -0.111 0.000 1.018 319 N CA 1.664 54.672 53.050 -0.069 0.000 0.876 319 N CB -0.204 38.253 38.487 -0.050 0.000 0.972 319 N HN 0.568 nan 8.380 nan 0.000 0.434 320 I N 0.864 121.325 120.570 -0.182 0.000 2.546 320 I HA -0.119 4.051 4.170 0.000 0.000 0.255 320 I C 1.819 177.748 176.117 -0.313 0.000 1.163 320 I CA 0.538 61.666 61.300 -0.288 0.000 1.457 320 I CB -0.036 37.648 38.000 -0.527 0.000 1.092 320 I HN -0.194 nan 8.210 nan 0.000 0.434 321 V N 0.270 119.998 119.914 -0.309 0.000 2.407 321 V HA -0.292 3.828 4.120 0.000 0.000 0.248 321 V C 2.501 178.544 176.094 -0.086 0.000 1.055 321 V CA 1.572 63.733 62.300 -0.231 0.000 1.049 321 V CB -0.711 31.033 31.823 -0.133 0.000 0.662 321 V HN 0.355 nan 8.190 nan 0.000 0.455 322 M N 0.193 119.749 119.600 -0.072 0.000 2.229 322 M HA -0.102 4.378 4.480 0.000 0.000 0.264 322 M C 2.115 178.392 176.300 -0.038 0.000 1.063 322 M CA 1.265 56.539 55.300 -0.043 0.000 1.114 322 M CB -1.776 30.797 32.600 -0.044 0.000 1.387 322 M HN 0.517 nan 8.290 nan 0.000 0.420 323 N N 0.209 118.880 118.700 -0.049 0.000 2.120 323 N HA -0.207 4.533 4.740 0.000 0.000 0.188 323 N C 1.669 177.132 175.510 -0.078 0.000 1.024 323 N CA 1.534 54.539 53.050 -0.073 0.000 0.852 323 N CB -0.108 38.319 38.487 -0.100 0.000 1.003 323 N HN 0.307 nan 8.380 nan 0.000 0.424 324 Y N 1.120 121.328 120.300 -0.154 0.000 2.286 324 Y HA 0.045 4.595 4.550 0.000 0.000 0.293 324 Y C 2.125 177.985 175.900 -0.068 0.000 1.124 324 Y CA 1.087 59.124 58.100 -0.106 0.000 1.178 324 Y CB -0.032 38.335 38.460 -0.156 0.000 1.010 324 Y HN 0.171 nan 8.280 nan 0.000 0.536 325 I N -1.158 119.460 120.570 0.080 0.000 3.928 325 I HA 0.156 4.326 4.170 0.000 0.000 0.335 325 I C 1.931 178.052 176.117 0.007 0.000 1.325 325 I CA -0.017 61.308 61.300 0.042 0.000 1.107 325 I CB -0.116 37.904 38.000 0.034 0.000 1.014 325 I HN -0.024 nan 8.210 nan 0.000 0.400 326 R N 0.901 121.394 120.500 -0.013 0.000 2.139 326 R HA -0.093 4.247 4.340 0.000 0.000 0.243 326 R C 0.463 176.749 176.300 -0.023 0.000 1.145 326 R CA 1.636 57.721 56.100 -0.025 0.000 0.976 326 R CB -0.937 29.337 30.300 -0.043 0.000 0.866 326 R HN 0.355 nan 8.270 nan 0.000 0.449 327 N N 1.137 119.823 118.700 -0.024 0.000 2.378 327 N HA 0.176 4.916 4.740 0.000 0.000 0.243 327 N C -0.460 175.047 175.510 -0.005 0.000 1.137 327 N CA -0.065 52.973 53.050 -0.020 0.000 0.862 327 N CB 0.354 38.821 38.487 -0.033 0.000 1.116 327 N HN 0.191 nan 8.380 nan 0.000 0.499 328 L N 0.894 122.118 121.223 0.002 0.000 2.525 328 L HA -0.049 4.291 4.340 0.000 0.000 0.278 328 L C 0.794 177.669 176.870 0.007 0.000 1.218 328 L CA -0.055 54.791 54.840 0.010 0.000 0.878 328 L CB 0.243 42.309 42.059 0.011 0.000 1.127 328 L HN 0.114 nan 8.230 nan 0.000 0.492 329 D N 1.486 121.893 120.400 0.012 0.000 2.451 329 D HA -0.059 4.581 4.640 0.000 0.000 0.254 329 D C 1.212 177.517 176.300 0.007 0.000 1.204 329 D CA 0.450 54.455 54.000 0.010 0.000 0.896 329 D CB 0.941 41.750 40.800 0.015 0.000 1.136 329 D HN 0.533 nan 8.370 nan 0.000 0.499 330 S N 2.703 118.405 115.700 0.003 0.000 2.406 330 S HA -0.163 4.307 4.470 0.000 0.000 0.228 330 S C 1.695 176.297 174.600 0.003 0.000 1.020 330 S CA 0.581 58.782 58.200 0.002 0.000 0.965 330 S CB -0.213 62.986 63.200 -0.001 0.000 0.798 330 S HN 0.662 nan 8.310 nan 0.000 0.488 331 E N 0.907 121.110 120.200 0.004 0.000 2.204 331 E HA -0.090 4.260 4.350 0.000 0.000 0.195 331 E C 0.748 177.352 176.600 0.006 0.000 0.990 331 E CA 1.371 57.773 56.400 0.004 0.000 0.821 331 E CB -0.060 29.643 29.700 0.004 0.000 0.750 331 E HN 0.607 nan 8.360 nan 0.000 0.477 332 T N -0.103 114.456 114.554 0.008 0.000 3.105 332 T HA 0.191 4.541 4.350 0.000 0.000 0.253 332 T C 0.372 175.077 174.700 0.009 0.000 1.047 332 T CA 0.205 62.310 62.100 0.010 0.000 0.944 332 T CB 0.771 69.647 68.868 0.013 0.000 1.016 332 T HN 0.171 nan 8.240 nan 0.000 0.544 333 G N 0.538 109.342 108.800 0.007 0.000 2.699 333 G HA2 0.405 4.365 3.960 0.000 0.000 0.246 333 G HA3 0.405 4.365 3.960 0.000 0.000 0.246 333 G C 1.297 176.200 174.900 0.005 0.000 1.219 333 G CA -0.042 45.061 45.100 0.006 0.000 0.866 333 G HN 0.263 nan 8.290 nan 0.000 0.572 334 A N 0.357 123.180 122.820 0.004 0.000 1.940 334 A HA -0.102 4.218 4.320 0.000 0.000 0.219 334 A C 2.456 180.041 177.584 0.003 0.000 1.176 334 A CA 2.007 54.046 52.037 0.004 0.000 0.631 334 A CB -0.335 18.667 19.000 0.003 0.000 0.814 334 A HN 0.503 nan 8.150 nan 0.000 0.446 335 M N -0.614 118.987 119.600 0.002 0.000 2.099 335 M HA -0.070 4.410 4.480 0.000 0.000 0.262 335 M C 2.242 178.543 176.300 0.001 0.000 1.067 335 M CA 1.221 56.521 55.300 0.001 0.000 1.124 335 M CB -1.447 31.153 32.600 -0.000 0.000 1.353 335 M HN 0.223 nan 8.290 nan 0.000 0.410 336 V N 0.348 120.263 119.914 0.002 0.000 2.343 336 V HA -0.260 3.860 4.120 0.000 0.000 0.247 336 V C 2.547 178.642 176.094 0.003 0.000 1.051 336 V CA 1.591 63.893 62.300 0.002 0.000 1.036 336 V CB -0.651 31.173 31.823 0.003 0.000 0.654 336 V HN 0.440 nan 8.190 nan 0.000 0.451 337 R N -0.743 119.759 120.500 0.003 0.000 2.092 337 R HA -0.092 4.248 4.340 0.000 0.000 0.231 337 R C 2.197 178.499 176.300 0.003 0.000 1.119 337 R CA 1.126 57.229 56.100 0.004 0.000 0.970 337 R CB -0.462 29.841 30.300 0.005 0.000 0.864 337 R HN 0.331 nan 8.270 nan 0.000 0.440 338 L N 0.661 121.885 121.223 0.003 0.000 2.056 338 L HA -0.112 4.229 4.340 0.000 0.000 0.207 338 L C 2.268 179.139 176.870 0.002 0.000 1.078 338 L CA 1.472 56.313 54.840 0.002 0.000 0.749 338 L CB -0.457 41.603 42.059 0.002 0.000 0.901 338 L HN 0.109 nan 8.230 nan 0.000 0.433 339 L N -1.034 120.190 121.223 0.001 0.000 2.141 339 L HA -0.167 4.173 4.340 0.000 0.000 0.209 339 L C 1.922 178.793 176.870 0.001 0.000 1.094 339 L CA 1.016 55.857 54.840 0.001 0.000 0.763 339 L CB -0.321 41.738 42.059 0.001 0.000 0.908 339 L HN 0.311 nan 8.230 nan 0.000 0.437 340 E N -0.400 119.801 120.200 0.002 0.000 2.476 340 E HA -0.069 4.281 4.350 0.000 0.000 0.191 340 E C 0.375 176.976 176.600 0.002 0.000 1.064 340 E CA -0.298 56.103 56.400 0.002 0.000 0.866 340 E CB -0.083 29.619 29.700 0.002 0.000 0.952 340 E HN 0.347 nan 8.360 nan 0.000 0.492 341 D N 0.000 120.401 120.400 0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.001 54.000 0.002 0.000 0.868 341 D CB 0.000 40.801 40.800 0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683