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 2vzk_1_B DATA FIRST_RESID 181 DATA SEQUENCE TLLTFFATDA RLDPAEQDRL FRRVMDRTFN AVSIDTDTST SDTAVLFANG DATA SEQUENCE LAGEVDAGEF EEALHTAALA LVKDIASDGE GAAKLIEVQV TGARDDAQAK DATA SEQUENCE RVGKTVVNSP LVKTAVHGCD PNWGRVAMAI GKCSDDTDID QERVTIRFGE DATA SEQUENCE VEVYPPKARG DQADDALRAA VAEHLRGDEV VIGIDLAIAD GAFTVYGCDL DATA SEQUENCE TEGYVRLNSE YTT 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.708 174.700 0.013 0.000 1.109 181 T CA 0.000 62.114 62.100 0.023 0.000 1.349 181 T CB 0.000 68.881 68.868 0.021 0.000 0.612 182 L N 4.974 126.196 121.223 -0.001 0.000 2.290 182 L HA 0.637 4.977 4.340 0.000 0.000 0.284 182 L C -1.142 175.657 176.870 -0.118 0.000 1.078 182 L CA -0.451 54.365 54.840 -0.040 0.000 0.815 182 L CB 0.326 42.368 42.059 -0.030 0.000 1.162 182 L HN 0.618 nan 8.230 nan 0.000 0.435 183 L N 4.935 126.060 121.223 -0.163 0.000 2.376 183 L HA 0.481 4.821 4.340 0.000 0.000 0.275 183 L C -0.368 176.191 176.870 -0.517 0.000 0.987 183 L CA -0.282 54.369 54.840 -0.315 0.000 0.828 183 L CB 2.080 44.110 42.059 -0.049 0.000 1.249 183 L HN 0.536 nan 8.230 nan 0.000 0.409 184 T N 2.675 116.667 114.554 -0.938 0.000 2.952 184 T HA 0.739 5.089 4.350 0.000 0.000 0.305 184 T C -1.464 172.532 174.700 -1.173 0.000 1.064 184 T CA -0.258 61.290 62.100 -0.920 0.000 1.008 184 T CB 0.860 69.177 68.868 -0.918 0.000 1.078 184 T HN 0.229 nan 8.240 nan 0.000 0.459 185 F N 3.534 123.306 119.950 -0.297 0.000 2.556 185 F HA 0.735 5.263 4.527 0.000 0.000 0.314 185 F C -0.794 174.816 175.800 -0.318 0.000 1.106 185 F CA -1.047 56.885 58.000 -0.113 0.000 0.911 185 F CB 1.601 40.629 39.000 0.047 0.000 1.190 185 F HN 0.440 nan 8.300 nan 0.000 0.448 186 F N 1.651 121.794 119.950 0.321 0.000 2.520 186 F HA 0.801 5.328 4.527 0.000 0.000 0.322 186 F C -0.086 175.915 175.800 0.335 0.000 1.103 186 F CA -0.965 57.203 58.000 0.280 0.000 0.926 186 F CB 2.118 41.272 39.000 0.256 0.000 1.154 186 F HN 0.567 nan 8.300 nan 0.000 0.453 187 A N 1.791 124.880 122.820 0.447 0.000 2.374 187 A HA 0.748 5.069 4.320 0.000 0.000 0.305 187 A C -0.825 176.939 177.584 0.300 0.000 1.053 187 A CA -0.616 51.631 52.037 0.350 0.000 0.726 187 A CB 1.707 20.833 19.000 0.211 0.000 1.229 187 A HN 0.655 nan 8.150 nan 0.000 0.431 188 T N 0.363 115.080 114.554 0.272 0.000 2.909 188 T HA 0.473 4.823 4.350 0.000 0.000 0.299 188 T C -0.294 174.490 174.700 0.140 0.000 1.073 188 T CA -0.095 62.148 62.100 0.238 0.000 0.999 188 T CB 1.190 70.272 68.868 0.357 0.000 1.098 188 T HN 0.669 nan 8.240 nan 0.000 0.477 189 D N 2.004 122.471 120.400 0.112 0.000 2.340 189 D HA 0.266 4.907 4.640 0.000 0.000 0.220 189 D C 0.915 177.240 176.300 0.042 0.000 1.039 189 D CA -0.231 53.808 54.000 0.065 0.000 0.866 189 D CB -0.374 40.459 40.800 0.055 0.000 0.913 189 D HN 0.614 nan 8.370 nan 0.000 0.523 190 A N 0.869 123.715 122.820 0.043 0.000 2.540 190 A HA 0.161 4.481 4.320 0.000 0.000 0.239 190 A C 0.469 177.998 177.584 -0.091 0.000 1.061 190 A CA -0.329 51.690 52.037 -0.031 0.000 0.758 190 A CB 0.077 19.009 19.000 -0.113 0.000 0.991 190 A HN 0.264 nan 8.150 nan 0.000 0.502 191 R N 2.359 122.812 120.500 -0.078 0.000 2.265 191 R HA 0.628 4.968 4.340 0.000 0.000 0.319 191 R C -1.384 174.840 176.300 -0.127 0.000 1.006 191 R CA -0.309 55.739 56.100 -0.086 0.000 0.880 191 R CB 0.331 30.604 30.300 -0.045 0.000 1.077 191 R HN 0.722 nan 8.270 nan 0.000 0.454 192 L N 2.555 123.687 121.223 -0.152 0.000 2.388 192 L HA 0.304 4.644 4.340 0.000 0.000 0.264 192 L C -0.632 176.179 176.870 -0.098 0.000 0.998 192 L CA -1.211 53.531 54.840 -0.163 0.000 0.817 192 L CB 2.111 44.003 42.059 -0.280 0.000 1.338 192 L HN 0.662 nan 8.230 nan 0.000 0.414 193 D N 2.676 123.035 120.400 -0.068 0.000 2.434 193 D HA 0.047 4.687 4.640 0.000 0.000 0.252 193 D C -1.668 174.604 176.300 -0.047 0.000 1.185 193 D CA -0.869 53.105 54.000 -0.044 0.000 0.886 193 D CB 1.226 42.010 40.800 -0.026 0.000 1.148 193 D HN 0.172 nan 8.370 nan 0.000 0.483 194 P HA -0.223 nan 4.420 nan 0.000 0.216 194 P C 0.895 178.180 177.300 -0.025 0.000 1.157 194 P CA 1.865 64.941 63.100 -0.040 0.000 0.880 194 P CB 0.046 31.728 31.700 -0.030 0.000 0.791 195 A N -0.239 122.573 122.820 -0.013 0.000 1.898 195 A HA -0.221 4.099 4.320 0.000 0.000 0.216 195 A C 2.163 179.753 177.584 0.010 0.000 1.181 195 A CA 1.715 53.753 52.037 0.000 0.000 0.620 195 A CB -1.261 17.741 19.000 0.003 0.000 0.819 195 A HN 0.178 nan 8.150 nan 0.000 0.442 196 E N -0.641 119.562 120.200 0.005 0.000 2.085 196 E HA -0.266 4.084 4.350 0.000 0.000 0.194 196 E C 2.242 178.860 176.600 0.031 0.000 0.994 196 E CA 1.374 57.784 56.400 0.017 0.000 0.801 196 E CB -0.177 29.528 29.700 0.009 0.000 0.743 196 E HN 0.799 nan 8.360 nan 0.000 0.453 197 Q N 0.797 120.598 119.800 0.001 0.000 2.061 197 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 197 Q C 1.396 177.440 176.000 0.073 0.000 0.984 197 Q CA 1.760 57.566 55.803 0.005 0.000 0.846 197 Q CB 0.093 28.786 28.738 -0.076 0.000 0.902 197 Q HN 0.216 nan 8.270 nan 0.000 0.421 198 D N 0.012 120.441 120.400 0.049 0.000 2.097 198 D HA -0.152 4.488 4.640 0.000 0.000 0.195 198 D C 2.009 178.394 176.300 0.142 0.000 0.989 198 D CA 1.048 55.105 54.000 0.096 0.000 0.827 198 D CB -0.209 40.621 40.800 0.051 0.000 0.966 198 D HN 0.256 nan 8.370 nan 0.000 0.456 199 R N 0.546 121.102 120.500 0.094 0.000 2.073 199 R HA -0.073 4.267 4.340 0.000 0.000 0.234 199 R C 2.498 178.857 176.300 0.097 0.000 1.134 199 R CA 0.848 56.997 56.100 0.081 0.000 0.952 199 R CB -0.414 29.918 30.300 0.054 0.000 0.850 199 R HN 0.276 nan 8.270 nan 0.000 0.433 200 L N -0.955 120.339 121.223 0.119 0.000 2.156 200 L HA -0.071 4.269 4.340 0.000 0.000 0.208 200 L C 2.106 179.069 176.870 0.155 0.000 1.095 200 L CA 1.546 56.463 54.840 0.128 0.000 0.770 200 L CB -0.752 41.400 42.059 0.155 0.000 0.914 200 L HN 0.070 nan 8.230 nan 0.000 0.439 201 F N 1.867 121.847 119.950 0.051 0.000 2.095 201 F HA -0.168 4.360 4.527 0.000 0.000 0.298 201 F C 2.768 178.588 175.800 0.033 0.000 1.104 201 F CA 1.750 59.767 58.000 0.030 0.000 1.232 201 F CB -0.262 38.748 39.000 0.018 0.000 0.987 201 F HN -0.012 nan 8.300 nan 0.000 0.475 202 R N -0.100 120.424 120.500 0.040 0.000 2.073 202 R HA -0.128 4.212 4.340 0.000 0.000 0.234 202 R C 2.428 178.695 176.300 -0.055 0.000 1.134 202 R CA 1.682 57.756 56.100 -0.043 0.000 0.952 202 R CB -0.353 29.980 30.300 0.055 0.000 0.850 202 R HN 0.276 nan 8.270 nan 0.000 0.433 203 R N 0.005 120.502 120.500 -0.005 0.000 2.083 203 R HA -0.131 4.209 4.340 0.000 0.000 0.237 203 R C 2.292 178.592 176.300 0.000 0.000 1.137 203 R CA 1.664 57.770 56.100 0.009 0.000 0.951 203 R CB -0.483 29.828 30.300 0.018 0.000 0.851 203 R HN 0.100 nan 8.270 nan 0.000 0.434 204 V N 1.036 120.930 119.914 -0.032 0.000 2.307 204 V HA -0.259 3.861 4.120 0.000 0.000 0.245 204 V C 2.458 178.502 176.094 -0.084 0.000 1.045 204 V CA 1.482 63.772 62.300 -0.018 0.000 1.024 204 V CB -0.368 31.418 31.823 -0.061 0.000 0.651 204 V HN 0.264 nan 8.190 nan 0.000 0.449 205 M N -0.132 119.334 119.600 -0.224 0.000 2.082 205 M HA -0.214 4.266 4.480 0.000 0.000 0.258 205 M C 1.993 178.292 176.300 -0.002 0.000 1.069 205 M CA 1.783 56.993 55.300 -0.149 0.000 1.102 205 M CB -1.478 30.917 32.600 -0.341 0.000 1.336 205 M HN 0.356 nan 8.290 nan 0.000 0.404 206 D N -0.422 119.985 120.400 0.011 0.000 2.178 206 D HA -0.121 4.519 4.640 0.000 0.000 0.201 206 D C 2.009 178.433 176.300 0.207 0.000 0.980 206 D CA 0.900 54.959 54.000 0.099 0.000 0.842 206 D CB -0.148 40.711 40.800 0.098 0.000 0.948 206 D HN 0.286 nan 8.370 nan 0.000 0.472 207 R N -0.045 120.542 120.500 0.145 0.000 2.317 207 R HA 0.072 4.412 4.340 0.000 0.000 0.208 207 R C 1.506 177.846 176.300 0.068 0.000 0.914 207 R CA 0.553 56.726 56.100 0.121 0.000 1.060 207 R CB 0.447 30.794 30.300 0.078 0.000 1.015 207 R HN 0.373 nan 8.270 nan 0.000 0.498 208 T N -3.608 110.944 114.554 -0.003 0.000 3.426 208 T HA 0.113 4.463 4.350 0.000 0.000 0.195 208 T C 1.547 176.134 174.700 -0.189 0.000 0.963 208 T CA -0.222 61.760 62.100 -0.196 0.000 1.154 208 T CB -0.593 68.010 68.868 -0.441 0.000 1.377 208 T HN -0.078 nan 8.240 nan 0.000 0.342 209 F N 2.810 122.755 119.950 -0.008 0.000 2.293 209 F HA 0.253 4.780 4.527 0.000 0.000 0.300 209 F C 1.927 177.742 175.800 0.025 0.000 1.086 209 F CA 0.668 58.671 58.000 0.004 0.000 1.375 209 F CB -0.568 38.424 39.000 -0.013 0.000 1.045 209 F HN 0.211 nan 8.300 nan 0.000 0.516 210 N N -0.188 118.614 118.700 0.170 0.000 2.362 210 N HA 0.169 4.909 4.740 0.000 0.000 0.204 210 N C 0.867 176.448 175.510 0.118 0.000 1.166 210 N CA 0.545 53.666 53.050 0.118 0.000 0.831 210 N CB 0.227 38.765 38.487 0.085 0.000 1.008 210 N HN 0.173 nan 8.380 nan 0.000 0.472 211 A N -0.640 122.272 122.820 0.154 0.000 2.609 211 A HA 0.296 4.616 4.320 0.000 0.000 0.286 211 A C -0.049 177.651 177.584 0.192 0.000 1.138 211 A CA -0.241 51.926 52.037 0.216 0.000 0.960 211 A CB 0.629 19.836 19.000 0.344 0.000 1.208 211 A HN 0.034 nan 8.150 nan 0.000 0.541 212 V N -0.292 119.706 119.914 0.141 0.000 2.735 212 V HA 0.819 4.939 4.120 0.000 0.000 0.310 212 V C -0.953 175.198 176.094 0.095 0.000 1.061 212 V CA -0.204 62.177 62.300 0.136 0.000 0.913 212 V CB 2.080 33.965 31.823 0.103 0.000 1.005 212 V HN 0.304 nan 8.190 nan 0.000 0.428 213 S N 5.650 121.398 115.700 0.080 0.000 2.614 213 S HA 0.542 5.013 4.470 0.000 0.000 0.275 213 S C 0.089 174.714 174.600 0.042 0.000 1.161 213 S CA -0.690 57.541 58.200 0.052 0.000 0.969 213 S CB 1.424 64.640 63.200 0.027 0.000 1.059 213 S HN 0.591 nan 8.310 nan 0.000 0.482 214 I N 2.999 123.595 120.570 0.043 0.000 2.729 214 I HA 0.195 4.365 4.170 0.000 0.000 0.256 214 I C 0.997 177.095 176.117 -0.031 0.000 1.115 214 I CA 0.906 62.223 61.300 0.029 0.000 1.446 214 I CB -0.602 37.448 38.000 0.084 0.000 1.176 214 I HN 0.798 nan 8.210 nan 0.000 0.446 215 D N -1.192 119.206 120.400 -0.002 0.000 2.602 215 D HA 0.007 4.647 4.640 0.000 0.000 0.265 215 D C 0.876 177.174 176.300 -0.002 0.000 1.454 215 D CA 0.939 54.912 54.000 -0.044 0.000 0.795 215 D CB -0.416 40.409 40.800 0.042 0.000 1.140 215 D HN 0.276 nan 8.370 nan 0.000 0.486 216 T N -2.493 112.065 114.554 0.006 0.000 8.089 216 T HA -0.281 4.069 4.350 0.000 0.000 0.315 216 T C -0.252 174.464 174.700 0.026 0.000 2.025 216 T CA 1.427 63.533 62.100 0.011 0.000 3.021 216 T CB -2.212 66.655 68.868 -0.001 0.000 2.356 216 T HN 0.225 nan 8.240 nan 0.000 1.220 217 D N 2.615 123.041 120.400 0.043 0.000 2.713 217 D HA 0.276 4.916 4.640 0.000 0.000 0.229 217 D C 0.203 176.529 176.300 0.044 0.000 1.136 217 D CA 0.170 54.199 54.000 0.048 0.000 1.010 217 D CB 0.486 41.328 40.800 0.069 0.000 1.084 217 D HN 0.557 nan 8.370 nan 0.000 0.495 218 T N 1.043 115.618 114.554 0.034 0.000 2.656 218 T HA -0.011 4.339 4.350 0.000 0.000 0.263 218 T C 1.082 175.800 174.700 0.030 0.000 1.017 218 T CA 0.243 62.361 62.100 0.031 0.000 1.216 218 T CB 0.076 68.958 68.868 0.023 0.000 0.989 218 T HN 0.282 nan 8.240 nan 0.000 0.507 219 S N 2.850 118.568 115.700 0.031 0.000 2.608 219 S HA 0.157 4.627 4.470 0.000 0.000 0.261 219 S C 1.576 176.190 174.600 0.023 0.000 1.314 219 S CA -0.166 58.051 58.200 0.028 0.000 0.992 219 S CB 0.730 63.946 63.200 0.028 0.000 0.935 219 S HN 0.762 nan 8.310 nan 0.000 0.564 220 T N -1.500 113.068 114.554 0.023 0.000 3.129 220 T HA 0.240 4.590 4.350 0.000 0.000 0.251 220 T C 0.819 175.532 174.700 0.022 0.000 1.117 220 T CA 0.289 62.401 62.100 0.021 0.000 1.034 220 T CB -0.317 68.564 68.868 0.021 0.000 0.968 220 T HN 0.496 nan 8.240 nan 0.000 0.526 221 S N 0.281 115.994 115.700 0.022 0.000 2.817 221 S HA 0.184 4.654 4.470 0.000 0.000 0.262 221 S C -0.504 174.105 174.600 0.014 0.000 1.051 221 S CA -0.582 57.632 58.200 0.024 0.000 1.185 221 S CB 0.349 63.566 63.200 0.028 0.000 1.152 221 S HN 0.407 nan 8.310 nan 0.000 0.653 222 D N 3.609 124.012 120.400 0.005 0.000 2.487 222 D HA 0.220 4.860 4.640 0.000 0.000 0.243 222 D C -0.197 176.083 176.300 -0.034 0.000 1.154 222 D CA 1.139 55.127 54.000 -0.020 0.000 0.876 222 D CB 0.635 41.430 40.800 -0.008 0.000 1.161 222 D HN 0.076 nan 8.370 nan 0.000 0.478 223 T N 0.957 115.457 114.554 -0.090 0.000 2.921 223 T HA 0.677 5.027 4.350 0.000 0.000 0.297 223 T C -0.708 173.833 174.700 -0.265 0.000 1.013 223 T CA -0.746 61.293 62.100 -0.103 0.000 0.990 223 T CB 1.806 70.662 68.868 -0.020 0.000 1.023 223 T HN 0.355 nan 8.240 nan 0.000 0.447 224 A N 2.744 125.467 122.820 -0.162 0.000 2.375 224 A HA 0.834 5.154 4.320 0.000 0.000 0.295 224 A C -1.009 176.642 177.584 0.112 0.000 1.066 224 A CA -0.622 51.325 52.037 -0.150 0.000 0.722 224 A CB 1.092 20.031 19.000 -0.101 0.000 1.206 224 A HN 0.678 nan 8.150 nan 0.000 0.435 225 V N 2.377 122.321 119.914 0.051 0.000 2.841 225 V HA 0.650 4.770 4.120 0.000 0.000 0.310 225 V C -1.038 174.999 176.094 -0.095 0.000 1.090 225 V CA -0.623 61.600 62.300 -0.128 0.000 0.930 225 V CB 1.861 33.599 31.823 -0.142 0.000 1.014 225 V HN 0.922 nan 8.190 nan 0.000 0.425 226 L N 3.808 124.715 121.223 -0.526 0.000 2.356 226 L HA 0.761 5.101 4.340 0.000 0.000 0.277 226 L C -1.427 175.194 176.870 -0.415 0.000 0.996 226 L CA 0.026 54.730 54.840 -0.226 0.000 0.822 226 L CB 1.359 43.255 42.059 -0.271 0.000 1.256 226 L HN 0.477 nan 8.230 nan 0.000 0.413 227 F N 4.385 124.374 119.950 0.065 0.000 2.444 227 F HA 0.758 5.285 4.527 0.000 0.000 0.342 227 F C 0.413 176.233 175.800 0.034 0.000 1.121 227 F CA -0.505 57.510 58.000 0.025 0.000 0.997 227 F CB 1.967 40.990 39.000 0.039 0.000 1.130 227 F HN 0.623 nan 8.300 nan 0.000 0.454 228 A N 3.585 126.486 122.820 0.134 0.000 2.360 228 A HA 0.529 4.849 4.320 0.000 0.000 0.309 228 A C -0.589 177.020 177.584 0.042 0.000 1.311 228 A CA -0.824 51.243 52.037 0.050 0.000 0.805 228 A CB 0.089 19.035 19.000 -0.090 0.000 1.144 228 A HN 0.737 nan 8.150 nan 0.000 0.486 229 N N 1.313 120.047 118.700 0.057 0.000 2.413 229 N HA 0.465 5.205 4.740 0.000 0.000 0.266 229 N C 0.859 176.375 175.510 0.009 0.000 1.238 229 N CA -0.042 53.027 53.050 0.032 0.000 0.972 229 N CB 0.836 39.341 38.487 0.030 0.000 1.210 229 N HN 0.268 nan 8.380 nan 0.000 0.547 230 G N -0.887 107.915 108.800 0.002 0.000 3.088 230 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 230 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 230 G C 1.084 175.985 174.900 0.001 0.000 1.159 230 G CA -0.244 44.852 45.100 -0.006 0.000 0.760 230 G HN 0.490 nan 8.290 nan 0.000 0.550 231 L N 0.330 121.558 121.223 0.009 0.000 2.191 231 L HA -0.064 4.276 4.340 0.000 0.000 0.212 231 L C 2.903 179.781 176.870 0.014 0.000 1.103 231 L CA 1.216 56.062 54.840 0.010 0.000 0.769 231 L CB -0.146 41.920 42.059 0.012 0.000 0.908 231 L HN 0.308 nan 8.230 nan 0.000 0.438 232 A N -0.445 122.387 122.820 0.020 0.000 2.275 232 A HA 0.445 4.765 4.320 0.000 0.000 0.212 232 A C 1.191 178.787 177.584 0.019 0.000 1.201 232 A CA 0.583 52.635 52.037 0.025 0.000 0.843 232 A CB -0.248 18.775 19.000 0.039 0.000 0.873 232 A HN 0.458 nan 8.150 nan 0.000 0.492 233 G N -0.569 108.237 108.800 0.009 0.000 2.757 233 G HA2 -0.134 3.826 3.960 0.000 0.000 0.638 233 G HA3 -0.134 3.826 3.960 0.000 0.000 0.638 233 G C -0.498 174.402 174.900 -0.001 0.000 1.344 233 G CA -0.309 44.793 45.100 0.004 0.000 0.855 233 G HN 0.465 nan 8.290 nan 0.000 0.537 234 E N -1.254 118.944 120.200 -0.004 0.000 2.452 234 E HA 0.371 4.721 4.350 0.000 0.000 0.261 234 E C 0.261 176.863 176.600 0.005 0.000 0.987 234 E CA 0.396 56.791 56.400 -0.009 0.000 0.926 234 E CB 0.873 30.569 29.700 -0.006 0.000 0.934 234 E HN 0.583 nan 8.360 nan 0.000 0.452 235 V N 3.296 123.209 119.914 -0.001 0.000 2.789 235 V HA 0.070 4.190 4.120 0.000 0.000 0.311 235 V C -0.525 175.591 176.094 0.036 0.000 1.073 235 V CA -0.935 61.386 62.300 0.035 0.000 0.921 235 V CB 2.141 34.010 31.823 0.077 0.000 1.009 235 V HN 0.749 nan 8.190 nan 0.000 0.426 236 D N 2.993 123.427 120.400 0.057 0.000 2.531 236 D HA 0.204 4.845 4.640 0.000 0.000 0.239 236 D C 1.205 177.560 176.300 0.092 0.000 1.144 236 D CA 0.812 54.847 54.000 0.058 0.000 0.869 236 D CB 1.539 42.371 40.800 0.054 0.000 1.160 236 D HN 0.713 nan 8.370 nan 0.000 0.484 237 A N 3.665 126.526 122.820 0.069 0.000 1.917 237 A HA -0.125 4.195 4.320 0.000 0.000 0.219 237 A C 2.128 179.793 177.584 0.135 0.000 1.182 237 A CA 1.902 53.996 52.037 0.095 0.000 0.633 237 A CB -1.072 17.960 19.000 0.053 0.000 0.819 237 A HN 0.713 nan 8.150 nan 0.000 0.448 238 G N -0.880 107.972 108.800 0.085 0.000 2.408 238 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 238 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 238 G C 1.449 176.388 174.900 0.065 0.000 1.150 238 G CA 0.931 46.069 45.100 0.063 0.000 0.776 238 G HN 0.652 nan 8.290 nan 0.000 0.542 239 E N -0.504 119.744 120.200 0.081 0.000 2.047 239 E HA -0.082 4.268 4.350 0.000 0.000 0.191 239 E C 2.051 178.706 176.600 0.091 0.000 0.987 239 E CA 0.667 57.110 56.400 0.072 0.000 0.799 239 E CB -0.226 29.521 29.700 0.078 0.000 0.752 239 E HN 0.431 nan 8.360 nan 0.000 0.449 240 F N 2.042 122.003 119.950 0.018 0.000 2.134 240 F HA -0.218 4.309 4.527 0.000 0.000 0.299 240 F C 2.328 178.141 175.800 0.021 0.000 1.097 240 F CA 1.916 59.929 58.000 0.023 0.000 1.264 240 F CB -0.013 39.002 39.000 0.025 0.000 1.001 240 F HN -0.043 nan 8.300 nan 0.000 0.479 241 E N 0.214 120.494 120.200 0.132 0.000 2.031 241 E HA -0.337 4.013 4.350 0.000 0.000 0.193 241 E C 2.178 178.745 176.600 -0.056 0.000 0.994 241 E CA 1.523 57.950 56.400 0.044 0.000 0.800 241 E CB -0.352 29.398 29.700 0.084 0.000 0.752 241 E HN 0.539 nan 8.360 nan 0.000 0.447 242 E N 0.596 120.773 120.200 -0.039 0.000 2.108 242 E HA -0.280 4.070 4.350 0.000 0.000 0.203 242 E C 1.761 178.325 176.600 -0.060 0.000 1.022 242 E CA 2.120 58.495 56.400 -0.041 0.000 0.823 242 E CB -0.470 29.211 29.700 -0.032 0.000 0.744 242 E HN 0.348 nan 8.360 nan 0.000 0.456 243 A N 0.204 122.934 122.820 -0.149 0.000 1.898 243 A HA -0.070 4.250 4.320 0.000 0.000 0.216 243 A C 2.232 179.651 177.584 -0.274 0.000 1.181 243 A CA 1.380 53.298 52.037 -0.198 0.000 0.620 243 A CB -0.782 18.076 19.000 -0.237 0.000 0.819 243 A HN 0.404 nan 8.150 nan 0.000 0.442 244 L N -0.649 120.297 121.223 -0.461 0.000 2.046 244 L HA -0.188 4.152 4.340 0.000 0.000 0.208 244 L C 2.370 179.097 176.870 -0.238 0.000 1.077 244 L CA 2.560 57.137 54.840 -0.439 0.000 0.747 244 L CB -0.794 40.974 42.059 -0.486 0.000 0.896 244 L HN 0.639 nan 8.230 nan 0.000 0.432 245 H N -1.164 117.777 119.070 -0.215 0.000 2.353 245 H HA -0.134 4.422 4.556 0.000 0.000 0.300 245 H C 1.754 177.005 175.328 -0.127 0.000 1.090 245 H CA 1.956 57.910 56.048 -0.155 0.000 1.327 245 H CB 0.163 29.851 29.762 -0.124 0.000 1.383 245 H HN 0.362 nan 8.280 nan 0.000 0.508 246 T N 0.791 115.313 114.554 -0.054 0.000 2.746 246 T HA -0.070 4.280 4.350 0.000 0.000 0.267 246 T C 2.213 176.854 174.700 -0.099 0.000 1.039 246 T CA 1.168 63.224 62.100 -0.075 0.000 1.142 246 T CB -0.468 68.387 68.868 -0.021 0.000 0.866 246 T HN 0.490 nan 8.240 nan 0.000 0.444 247 A N 1.471 124.257 122.820 -0.058 0.000 1.877 247 A HA 0.176 4.496 4.320 0.000 0.000 0.216 247 A C 2.650 180.297 177.584 0.106 0.000 1.186 247 A CA 1.804 53.879 52.037 0.062 0.000 0.620 247 A CB -1.139 17.963 19.000 0.168 0.000 0.822 247 A HN 0.496 nan 8.150 nan 0.000 0.443 248 A N -0.646 122.182 122.820 0.015 0.000 1.902 248 A HA -0.019 4.301 4.320 0.000 0.000 0.217 248 A C 2.142 179.519 177.584 -0.345 0.000 1.181 248 A CA 1.772 53.816 52.037 0.011 0.000 0.623 248 A CB -0.614 18.324 19.000 -0.104 0.000 0.818 248 A HN 0.628 nan 8.150 nan 0.000 0.443 249 L N -0.189 120.782 121.223 -0.421 0.000 2.005 249 L HA -0.021 4.320 4.340 0.000 0.000 0.207 249 L C 2.722 179.374 176.870 -0.364 0.000 1.072 249 L CA 2.210 56.760 54.840 -0.482 0.000 0.744 249 L CB -1.049 40.718 42.059 -0.487 0.000 0.895 249 L HN 0.351 nan 8.230 nan 0.000 0.433 250 A N -0.405 122.280 122.820 -0.225 0.000 1.917 250 A HA -0.234 4.086 4.320 0.000 0.000 0.219 250 A C 2.290 179.794 177.584 -0.134 0.000 1.182 250 A CA 2.299 54.247 52.037 -0.148 0.000 0.633 250 A CB -1.042 17.914 19.000 -0.073 0.000 0.819 250 A HN 0.527 nan 8.150 nan 0.000 0.448 251 L N -0.789 120.377 121.223 -0.094 0.000 2.046 251 L HA -0.159 4.181 4.340 0.000 0.000 0.208 251 L C 2.542 179.337 176.870 -0.125 0.000 1.077 251 L CA 1.029 55.853 54.840 -0.026 0.000 0.747 251 L CB -0.608 41.560 42.059 0.181 0.000 0.896 251 L HN 0.255 nan 8.230 nan 0.000 0.432 252 V N 0.072 119.762 119.914 -0.373 0.000 2.261 252 V HA -0.309 3.811 4.120 0.000 0.000 0.246 252 V C 2.491 178.402 176.094 -0.305 0.000 1.047 252 V CA 1.845 63.888 62.300 -0.428 0.000 1.015 252 V CB -0.517 30.921 31.823 -0.640 0.000 0.642 252 V HN 0.427 nan 8.190 nan 0.000 0.446 253 K N -0.541 119.636 120.400 -0.372 0.000 2.147 253 K HA -0.212 4.108 4.320 0.000 0.000 0.205 253 K C 2.011 178.534 176.600 -0.128 0.000 1.049 253 K CA 1.453 57.573 56.287 -0.278 0.000 0.936 253 K CB -0.360 31.970 32.500 -0.283 0.000 0.722 253 K HN 0.454 nan 8.250 nan 0.000 0.446 254 D N 1.332 121.671 120.400 -0.103 0.000 2.106 254 D HA -0.163 4.477 4.640 0.000 0.000 0.191 254 D C 1.865 178.153 176.300 -0.020 0.000 0.997 254 D CA 1.190 55.163 54.000 -0.044 0.000 0.834 254 D CB -0.048 40.737 40.800 -0.025 0.000 0.956 254 D HN 0.136 nan 8.370 nan 0.000 0.448 255 I N 0.787 121.348 120.570 -0.014 0.000 2.286 255 I HA -0.258 3.912 4.170 0.000 0.000 0.248 255 I C 2.491 178.621 176.117 0.022 0.000 1.115 255 I CA 1.043 62.356 61.300 0.022 0.000 1.392 255 I CB -0.105 37.927 38.000 0.054 0.000 1.065 255 I HN -0.030 nan 8.210 nan 0.000 0.418 256 A N -0.457 122.364 122.820 0.001 0.000 1.929 256 A HA -0.136 4.184 4.320 0.000 0.000 0.216 256 A C 2.424 180.029 177.584 0.034 0.000 1.176 256 A CA 1.723 53.778 52.037 0.030 0.000 0.628 256 A CB -0.515 18.511 19.000 0.043 0.000 0.816 256 A HN 0.349 nan 8.150 nan 0.000 0.444 257 S N -0.493 115.216 115.700 0.015 0.000 2.428 257 S HA -0.096 4.374 4.470 0.000 0.000 0.230 257 S C 1.297 175.914 174.600 0.028 0.000 1.014 257 S CA 1.313 59.525 58.200 0.021 0.000 0.957 257 S CB -0.193 63.010 63.200 0.005 0.000 0.784 257 S HN 0.649 nan 8.310 nan 0.000 0.499 258 D N 1.045 121.461 120.400 0.027 0.000 2.368 258 D HA 0.219 4.859 4.640 0.000 0.000 0.218 258 D C 0.812 177.140 176.300 0.046 0.000 1.112 258 D CA -0.178 53.840 54.000 0.031 0.000 0.834 258 D CB -0.175 40.639 40.800 0.023 0.000 0.953 258 D HN 0.266 nan 8.370 nan 0.000 0.505 259 G N 0.665 109.500 108.800 0.058 0.000 2.474 259 G HA2 -0.068 3.892 3.960 0.000 0.000 0.233 259 G HA3 -0.068 3.892 3.960 0.000 0.000 0.233 259 G C 0.021 174.984 174.900 0.106 0.000 1.278 259 G CA -0.333 44.818 45.100 0.085 0.000 0.861 259 G HN 0.267 nan 8.290 nan 0.000 0.567 260 E N 0.535 120.823 120.200 0.147 0.000 2.585 260 E HA 0.236 4.586 4.350 0.000 0.000 0.252 260 E C 1.448 178.168 176.600 0.200 0.000 0.981 260 E CA 1.066 57.547 56.400 0.135 0.000 0.943 260 E CB 0.228 29.978 29.700 0.084 0.000 0.923 260 E HN 0.959 nan 8.360 nan 0.000 0.486 261 G N 2.599 111.462 108.800 0.105 0.000 2.220 261 G HA2 -0.389 3.571 3.960 0.000 0.000 0.269 261 G HA3 -0.389 3.571 3.960 0.000 0.000 0.269 261 G C 0.472 175.422 174.900 0.084 0.000 0.977 261 G CA 0.191 45.350 45.100 0.097 0.000 0.634 261 G HN 0.809 nan 8.290 nan 0.000 0.539 262 A N -0.142 122.730 122.820 0.087 0.000 2.445 262 A HA 0.778 5.098 4.320 0.000 0.000 0.242 262 A C 1.435 179.069 177.584 0.085 0.000 1.075 262 A CA 1.019 53.102 52.037 0.077 0.000 0.777 262 A CB 0.787 19.829 19.000 0.070 0.000 1.013 262 A HN 1.728 nan 8.150 nan 0.000 0.493 263 A N 1.590 124.479 122.820 0.116 0.000 2.229 263 A HA 0.343 4.663 4.320 0.000 0.000 0.211 263 A C 0.717 178.347 177.584 0.076 0.000 1.193 263 A CA 0.527 52.626 52.037 0.104 0.000 0.879 263 A CB 0.208 19.294 19.000 0.144 0.000 0.911 263 A HN 0.689 nan 8.150 nan 0.000 0.492 264 K N -0.161 120.289 120.400 0.083 0.000 2.513 264 K HA 0.485 4.805 4.320 0.000 0.000 0.251 264 K C -1.432 175.207 176.600 0.064 0.000 0.939 264 K CA -0.467 55.858 56.287 0.064 0.000 0.793 264 K CB 2.564 35.108 32.500 0.072 0.000 1.241 264 K HN 0.252 nan 8.250 nan 0.000 0.431 265 L N 4.609 125.865 121.223 0.055 0.000 2.367 265 L HA 0.426 4.766 4.340 0.000 0.000 0.275 265 L C -0.946 175.974 176.870 0.084 0.000 1.129 265 L CA -0.348 54.534 54.840 0.070 0.000 0.839 265 L CB 0.379 42.477 42.059 0.066 0.000 1.133 265 L HN 0.546 nan 8.230 nan 0.000 0.453 266 I N 4.937 125.562 120.570 0.092 0.000 2.354 266 I HA 0.324 4.495 4.170 0.000 0.000 0.292 266 I C -0.307 175.857 176.117 0.079 0.000 0.989 266 I CA -0.372 60.977 61.300 0.082 0.000 1.188 266 I CB 1.665 39.702 38.000 0.061 0.000 1.342 266 I HN 0.618 nan 8.210 nan 0.000 0.457 267 E N 6.225 126.457 120.200 0.053 0.000 2.129 267 E HA 0.440 4.790 4.350 0.000 0.000 0.268 267 E C -1.495 175.033 176.600 -0.119 0.000 0.900 267 E CA -0.623 55.749 56.400 -0.047 0.000 0.755 267 E CB 1.572 31.298 29.700 0.043 0.000 1.117 267 E HN 0.388 nan 8.360 nan 0.000 0.410 268 V N 5.533 125.333 119.914 -0.189 0.000 2.333 268 V HA 0.185 4.305 4.120 0.000 0.000 0.274 268 V C -0.266 175.730 176.094 -0.163 0.000 1.028 268 V CA -0.608 61.597 62.300 -0.157 0.000 0.851 268 V CB 1.161 32.911 31.823 -0.122 0.000 1.000 268 V HN 0.702 nan 8.190 nan 0.000 0.456 269 Q N 3.937 123.657 119.800 -0.133 0.000 2.398 269 Q HA 0.501 4.841 4.340 0.000 0.000 0.251 269 Q C -0.889 175.068 176.000 -0.072 0.000 0.999 269 Q CA -0.411 55.329 55.803 -0.105 0.000 0.874 269 Q CB 2.020 30.702 28.738 -0.094 0.000 1.215 269 Q HN 0.613 nan 8.270 nan 0.000 0.470 270 V N 2.694 122.585 119.914 -0.039 0.000 2.427 270 V HA 0.513 4.633 4.120 0.000 0.000 0.286 270 V C 0.352 176.443 176.094 -0.005 0.000 1.034 270 V CA -0.444 61.844 62.300 -0.019 0.000 0.893 270 V CB 1.351 33.176 31.823 0.002 0.000 0.982 270 V HN 0.875 nan 8.190 nan 0.000 0.452 271 T N -0.026 114.520 114.554 -0.013 0.000 2.887 271 T HA 0.711 5.061 4.350 0.000 0.000 0.292 271 T C 0.707 175.404 174.700 -0.005 0.000 1.087 271 T CA -0.069 62.026 62.100 -0.009 0.000 1.009 271 T CB 1.760 70.615 68.868 -0.020 0.000 1.203 271 T HN 1.757 nan 8.240 nan 0.000 0.518 272 G N -0.135 108.664 108.800 -0.003 0.000 2.143 272 G HA2 0.107 4.067 3.960 0.000 0.000 0.248 272 G HA3 0.107 4.067 3.960 0.000 0.000 0.248 272 G C 0.418 175.319 174.900 0.002 0.000 0.991 272 G CA 0.195 45.294 45.100 -0.002 0.000 0.689 272 G HN 1.467 nan 8.290 nan 0.000 0.522 273 A N -0.568 122.256 122.820 0.006 0.000 2.296 273 A HA 0.766 5.086 4.320 0.000 0.000 0.264 273 A C 1.478 179.066 177.584 0.006 0.000 1.097 273 A CA 0.960 53.001 52.037 0.006 0.000 0.811 273 A CB 0.218 19.225 19.000 0.011 0.000 1.072 273 A HN 0.623 nan 8.150 nan 0.000 0.495 274 R N -0.499 120.003 120.500 0.002 0.000 2.083 274 R HA -0.132 4.208 4.340 0.000 0.000 0.237 274 R C -0.307 175.995 176.300 0.005 0.000 1.137 274 R CA 2.192 58.293 56.100 0.002 0.000 0.951 274 R CB -0.070 30.229 30.300 -0.002 0.000 0.851 274 R HN 0.954 nan 8.270 nan 0.000 0.434 275 D N -3.115 117.289 120.400 0.007 0.000 2.677 275 D HA 0.088 4.728 4.640 0.000 0.000 0.298 275 D C -0.389 175.928 176.300 0.028 0.000 1.250 275 D CA -0.699 53.309 54.000 0.015 0.000 0.888 275 D CB 0.088 40.892 40.800 0.008 0.000 1.397 275 D HN -0.260 nan 8.370 nan 0.000 0.461 276 D N -0.282 120.151 120.400 0.055 0.000 2.144 276 D HA -0.007 4.633 4.640 0.000 0.000 0.199 276 D C 1.932 178.253 176.300 0.036 0.000 0.984 276 D CA 2.084 56.159 54.000 0.124 0.000 0.834 276 D CB -0.398 40.526 40.800 0.206 0.000 0.955 276 D HN 0.511 nan 8.370 nan 0.000 0.465 277 A N 0.587 123.389 122.820 -0.031 0.000 1.902 277 A HA -0.237 4.083 4.320 0.000 0.000 0.217 277 A C 2.120 179.631 177.584 -0.120 0.000 1.181 277 A CA 1.716 53.681 52.037 -0.120 0.000 0.623 277 A CB -0.662 18.291 19.000 -0.078 0.000 0.818 277 A HN 0.253 nan 8.150 nan 0.000 0.443 278 Q N -0.489 119.274 119.800 -0.062 0.000 2.050 278 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 278 Q C 2.225 178.197 176.000 -0.047 0.000 0.980 278 Q CA 1.624 57.397 55.803 -0.050 0.000 0.840 278 Q CB -0.368 28.355 28.738 -0.026 0.000 0.898 278 Q HN 0.589 nan 8.270 nan 0.000 0.424 279 A N 1.392 124.203 122.820 -0.016 0.000 1.892 279 A HA -0.270 4.050 4.320 0.000 0.000 0.218 279 A C 2.048 179.624 177.584 -0.013 0.000 1.188 279 A CA 1.947 53.996 52.037 0.020 0.000 0.631 279 A CB -0.660 18.400 19.000 0.101 0.000 0.822 279 A HN 0.434 nan 8.150 nan 0.000 0.447 280 K N -0.524 119.784 120.400 -0.152 0.000 2.057 280 K HA -0.183 4.137 4.320 0.000 0.000 0.207 280 K C 2.354 178.825 176.600 -0.215 0.000 1.049 280 K CA 1.524 57.581 56.287 -0.383 0.000 0.931 280 K CB -0.206 31.704 32.500 -0.983 0.000 0.714 280 K HN 0.470 nan 8.250 nan 0.000 0.440 281 R N 0.326 120.726 120.500 -0.166 0.000 2.081 281 R HA -0.116 4.224 4.340 0.000 0.000 0.235 281 R C 1.986 178.241 176.300 -0.074 0.000 1.131 281 R CA 1.646 57.680 56.100 -0.109 0.000 0.960 281 R CB -0.188 30.060 30.300 -0.087 0.000 0.856 281 R HN 0.086 nan 8.270 nan 0.000 0.436 282 V N 0.472 120.349 119.914 -0.061 0.000 2.307 282 V HA -0.127 3.993 4.120 0.000 0.000 0.245 282 V C 2.478 178.544 176.094 -0.047 0.000 1.045 282 V CA 1.997 64.269 62.300 -0.045 0.000 1.024 282 V CB -1.053 30.749 31.823 -0.035 0.000 0.651 282 V HN 0.668 nan 8.190 nan 0.000 0.449 283 G N 0.181 108.954 108.800 -0.045 0.000 2.491 283 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 283 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 283 G C 1.662 176.533 174.900 -0.049 0.000 1.180 283 G CA 0.953 46.026 45.100 -0.045 0.000 0.774 283 G HN 0.355 nan 8.290 nan 0.000 0.562 284 K N 0.264 120.631 120.400 -0.055 0.000 2.032 284 K HA -0.079 4.242 4.320 0.000 0.000 0.209 284 K C 2.768 179.344 176.600 -0.039 0.000 1.048 284 K CA 1.635 57.894 56.287 -0.046 0.000 0.927 284 K CB -1.191 31.275 32.500 -0.057 0.000 0.712 284 K HN 0.339 nan 8.250 nan 0.000 0.441 285 T N 1.586 116.115 114.554 -0.041 0.000 2.684 285 T HA -0.112 4.238 4.350 0.000 0.000 0.267 285 T C 2.160 176.843 174.700 -0.028 0.000 1.036 285 T CA 1.528 63.609 62.100 -0.033 0.000 1.148 285 T CB -0.352 68.496 68.868 -0.033 0.000 0.863 285 T HN -0.078 nan 8.240 nan 0.000 0.436 286 V N 0.798 120.692 119.914 -0.032 0.000 2.261 286 V HA -0.100 4.020 4.120 0.000 0.000 0.246 286 V C 2.572 178.652 176.094 -0.024 0.000 1.047 286 V CA 1.272 63.554 62.300 -0.029 0.000 1.015 286 V CB -0.686 31.109 31.823 -0.047 0.000 0.642 286 V HN 0.307 nan 8.190 nan 0.000 0.446 287 V N 0.614 120.510 119.914 -0.031 0.000 2.913 287 V HA -0.091 4.030 4.120 0.000 0.000 0.260 287 V C 1.686 177.769 176.094 -0.018 0.000 1.098 287 V CA 1.620 63.908 62.300 -0.021 0.000 1.121 287 V CB -0.546 31.263 31.823 -0.024 0.000 0.714 287 V HN 0.605 nan 8.190 nan 0.000 0.487 288 N N -0.293 118.394 118.700 -0.023 0.000 2.230 288 N HA 0.095 4.835 4.740 0.000 0.000 0.202 288 N C 0.598 176.090 175.510 -0.030 0.000 1.119 288 N CA 0.275 53.308 53.050 -0.029 0.000 0.851 288 N CB 0.587 39.059 38.487 -0.026 0.000 0.990 288 N HN 0.354 nan 8.380 nan 0.000 0.497 289 S N 2.066 117.754 115.700 -0.020 0.000 2.430 289 S HA 0.202 4.672 4.470 0.000 0.000 0.282 289 S C -1.451 173.138 174.600 -0.018 0.000 1.186 289 S CA -1.311 56.880 58.200 -0.015 0.000 1.060 289 S CB 1.094 64.291 63.200 -0.004 0.000 0.966 289 S HN -0.039 nan 8.310 nan 0.000 0.501 290 P HA -0.140 nan 4.420 nan 0.000 0.216 290 P C 1.362 178.656 177.300 -0.011 0.000 1.153 290 P CA 1.184 64.264 63.100 -0.033 0.000 0.858 290 P CB 0.053 31.732 31.700 -0.035 0.000 0.789 291 L N -1.392 119.830 121.223 -0.002 0.000 2.046 291 L HA -0.144 4.196 4.340 0.000 0.000 0.208 291 L C 2.356 179.245 176.870 0.032 0.000 1.077 291 L CA 1.270 56.116 54.840 0.009 0.000 0.747 291 L CB -1.050 41.010 42.059 0.001 0.000 0.896 291 L HN -0.121 nan 8.230 nan 0.000 0.432 292 V N -0.133 119.805 119.914 0.040 0.000 2.343 292 V HA -0.282 3.838 4.120 0.000 0.000 0.247 292 V C 2.407 178.552 176.094 0.084 0.000 1.051 292 V CA 1.753 64.100 62.300 0.079 0.000 1.036 292 V CB -0.543 31.320 31.823 0.067 0.000 0.654 292 V HN 0.417 nan 8.190 nan 0.000 0.451 293 K N 0.377 120.804 120.400 0.044 0.000 2.103 293 K HA -0.117 4.203 4.320 0.000 0.000 0.204 293 K C 2.253 178.894 176.600 0.068 0.000 1.052 293 K CA 1.794 58.104 56.287 0.038 0.000 0.945 293 K CB -0.370 32.117 32.500 -0.022 0.000 0.722 293 K HN 0.723 nan 8.250 nan 0.000 0.443 294 T N -0.989 113.599 114.554 0.058 0.000 2.896 294 T HA 0.047 4.397 4.350 0.000 0.000 0.263 294 T C 2.157 176.928 174.700 0.118 0.000 1.050 294 T CA 0.756 62.914 62.100 0.097 0.000 1.140 294 T CB -0.198 68.702 68.868 0.054 0.000 0.877 294 T HN 0.119 nan 8.240 nan 0.000 0.457 295 A N 1.473 124.343 122.820 0.084 0.000 1.877 295 A HA 0.033 4.353 4.320 0.000 0.000 0.216 295 A C 2.609 180.238 177.584 0.075 0.000 1.186 295 A CA 1.665 53.739 52.037 0.063 0.000 0.620 295 A CB -1.193 17.840 19.000 0.055 0.000 0.822 295 A HN 0.393 nan 8.150 nan 0.000 0.443 296 V N -0.387 119.603 119.914 0.126 0.000 2.407 296 V HA -0.269 3.851 4.120 0.000 0.000 0.248 296 V C 2.468 178.623 176.094 0.102 0.000 1.055 296 V CA 2.456 64.838 62.300 0.137 0.000 1.049 296 V CB -1.061 30.869 31.823 0.180 0.000 0.662 296 V HN 0.857 nan 8.190 nan 0.000 0.455 297 H N 1.046 120.139 119.070 0.038 0.000 2.387 297 H HA -0.051 4.506 4.556 0.000 0.000 0.299 297 H C 2.081 177.420 175.328 0.017 0.000 1.090 297 H CA 1.726 57.789 56.048 0.026 0.000 1.332 297 H CB -0.374 29.402 29.762 0.022 0.000 1.386 297 H HN 0.377 nan 8.280 nan 0.000 0.516 298 G N -1.695 107.049 108.800 -0.094 0.000 2.985 298 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 298 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 298 G C 0.578 175.413 174.900 -0.108 0.000 1.165 298 G CA 0.360 45.377 45.100 -0.138 0.000 0.776 298 G HN 0.604 nan 8.290 nan 0.000 0.541 299 C N 0.594 119.845 119.300 -0.082 0.000 4.331 299 C HA -0.138 4.322 4.460 0.000 0.000 0.293 299 C C 0.429 175.382 174.990 -0.063 0.000 1.436 299 C CA -0.031 58.952 59.018 -0.059 0.000 1.993 299 C CB -2.390 25.312 27.740 -0.064 0.000 1.266 299 C HN 0.615 nan 8.230 nan 0.000 0.795 300 D N 1.589 121.954 120.400 -0.058 0.000 2.347 300 D HA 0.299 4.939 4.640 0.000 0.000 0.235 300 D C -1.422 174.804 176.300 -0.123 0.000 1.149 300 D CA -1.868 52.089 54.000 -0.072 0.000 0.850 300 D CB 0.996 41.767 40.800 -0.049 0.000 1.061 300 D HN 0.297 nan 8.370 nan 0.000 0.487 301 P HA 0.097 nan 4.420 nan 0.000 0.226 301 P C -0.308 176.881 177.300 -0.186 0.000 1.783 301 P CA -0.351 62.573 63.100 -0.293 0.000 0.980 301 P CB -0.292 31.292 31.700 -0.193 0.000 1.967 302 N N 1.991 120.596 118.700 -0.159 0.000 3.322 302 N HA 0.013 4.753 4.740 0.000 0.000 0.290 302 N C 1.270 176.757 175.510 -0.038 0.000 1.297 302 N CA -0.724 52.235 53.050 -0.153 0.000 1.167 302 N CB -0.200 38.228 38.487 -0.099 0.000 1.434 302 N HN 0.381 nan 8.380 nan 0.000 0.526 303 W N 0.757 122.081 121.300 0.040 0.000 2.421 303 W HA 0.032 4.692 4.660 0.000 0.000 0.270 303 W C 1.068 177.668 176.519 0.135 0.000 1.233 303 W CA 0.528 58.022 57.345 0.248 0.000 1.226 303 W CB -0.986 28.655 29.460 0.301 0.000 1.121 303 W HN 0.228 nan 8.180 nan 0.000 0.579 304 G N 1.750 110.295 108.800 -0.424 0.000 2.462 304 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 304 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 304 G C 1.778 176.616 174.900 -0.102 0.000 1.121 304 G CA 0.856 45.711 45.100 -0.408 0.000 0.758 304 G HN 0.286 nan 8.290 nan 0.000 0.559 305 R N -0.485 119.992 120.500 -0.039 0.000 2.148 305 R HA 0.052 4.392 4.340 0.000 0.000 0.227 305 R C 2.435 178.770 176.300 0.058 0.000 1.103 305 R CA 0.680 56.787 56.100 0.011 0.000 0.983 305 R CB -0.138 30.177 30.300 0.026 0.000 0.874 305 R HN 0.328 nan 8.270 nan 0.000 0.451 306 V N 0.363 120.358 119.914 0.135 0.000 2.649 306 V HA -0.084 4.036 4.120 0.000 0.000 0.248 306 V C 2.259 178.384 176.094 0.052 0.000 1.054 306 V CA 1.615 63.977 62.300 0.103 0.000 1.073 306 V CB -0.175 31.729 31.823 0.136 0.000 0.699 306 V HN 0.345 nan 8.190 nan 0.000 0.463 307 A N 0.140 123.003 122.820 0.073 0.000 1.898 307 A HA -0.221 4.099 4.320 0.000 0.000 0.216 307 A C 2.261 179.824 177.584 -0.036 0.000 1.181 307 A CA 2.060 54.082 52.037 -0.025 0.000 0.620 307 A CB -0.542 18.433 19.000 -0.042 0.000 0.819 307 A HN 0.407 nan 8.150 nan 0.000 0.442 308 M N 0.377 119.964 119.600 -0.023 0.000 2.080 308 M HA -0.192 4.288 4.480 0.000 0.000 0.260 308 M C 2.227 178.515 176.300 -0.020 0.000 1.068 308 M CA 2.367 57.651 55.300 -0.026 0.000 1.109 308 M CB -1.001 31.583 32.600 -0.027 0.000 1.342 308 M HN 0.399 nan 8.290 nan 0.000 0.405 309 A N 0.794 123.607 122.820 -0.011 0.000 1.877 309 A HA -0.159 4.162 4.320 0.000 0.000 0.216 309 A C 2.150 179.721 177.584 -0.021 0.000 1.186 309 A CA 1.860 53.889 52.037 -0.013 0.000 0.620 309 A CB -1.037 17.959 19.000 -0.007 0.000 0.822 309 A HN 0.632 nan 8.150 nan 0.000 0.443 310 I N -0.078 120.477 120.570 -0.025 0.000 2.194 310 I HA -0.269 3.901 4.170 0.000 0.000 0.246 310 I C 2.645 178.745 176.117 -0.027 0.000 1.093 310 I CA 1.252 62.534 61.300 -0.030 0.000 1.355 310 I CB -0.683 37.294 38.000 -0.038 0.000 1.046 310 I HN 0.412 nan 8.210 nan 0.000 0.413 311 G N 0.862 109.645 108.800 -0.029 0.000 2.462 311 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 311 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 311 G C 1.633 176.522 174.900 -0.019 0.000 1.121 311 G CA 0.423 45.508 45.100 -0.024 0.000 0.758 311 G HN 0.376 nan 8.290 nan 0.000 0.559 312 K N -0.373 120.015 120.400 -0.020 0.000 2.442 312 K HA -0.005 4.315 4.320 0.000 0.000 0.198 312 K C 0.529 177.118 176.600 -0.018 0.000 1.042 312 K CA 0.166 56.442 56.287 -0.018 0.000 0.958 312 K CB -0.106 32.383 32.500 -0.018 0.000 0.766 312 K HN 0.234 nan 8.250 nan 0.000 0.474 313 C N 2.841 122.130 119.300 -0.020 0.000 2.756 313 C HA 0.088 4.548 4.460 0.000 0.000 0.504 313 C C 1.780 176.760 174.990 -0.016 0.000 1.028 313 C CA -0.497 58.509 59.018 -0.020 0.000 1.167 313 C CB -1.898 25.828 27.740 -0.024 0.000 1.444 313 C HN 0.385 nan 8.230 nan 0.000 0.577 314 S N -0.726 114.966 115.700 -0.014 0.000 2.562 314 S HA -0.055 4.415 4.470 0.000 0.000 0.221 314 S C 0.897 175.491 174.600 -0.009 0.000 0.975 314 S CA 0.682 58.876 58.200 -0.010 0.000 0.918 314 S CB -0.116 63.078 63.200 -0.009 0.000 0.772 314 S HN 0.667 nan 8.310 nan 0.000 0.531 315 D N 1.844 122.238 120.400 -0.011 0.000 2.349 315 D HA 0.085 4.725 4.640 0.000 0.000 0.215 315 D C -0.638 175.655 176.300 -0.010 0.000 1.016 315 D CA 0.422 54.416 54.000 -0.010 0.000 0.870 315 D CB -0.099 40.694 40.800 -0.012 0.000 0.917 315 D HN 0.497 nan 8.370 nan 0.000 0.524 316 D N 0.280 120.673 120.400 -0.011 0.000 2.563 316 D HA 0.019 4.659 4.640 0.000 0.000 0.222 316 D C 1.241 177.538 176.300 -0.006 0.000 1.145 316 D CA 0.050 54.044 54.000 -0.010 0.000 1.001 316 D CB 0.625 41.417 40.800 -0.014 0.000 1.049 316 D HN -0.041 nan 8.370 nan 0.000 0.515 317 T N -2.218 112.334 114.554 -0.004 0.000 3.160 317 T HA -0.132 4.218 4.350 0.000 0.000 0.257 317 T C 1.122 175.823 174.700 0.002 0.000 1.147 317 T CA 0.075 62.174 62.100 -0.001 0.000 1.064 317 T CB 0.035 68.903 68.868 -0.000 0.000 0.949 317 T HN 0.194 nan 8.240 nan 0.000 0.526 318 D N 0.797 121.197 120.400 0.001 0.000 2.349 318 D HA 0.083 4.723 4.640 0.000 0.000 0.215 318 D C 0.540 176.843 176.300 0.005 0.000 1.016 318 D CA -0.377 53.624 54.000 0.003 0.000 0.870 318 D CB -0.456 40.345 40.800 0.001 0.000 0.917 318 D HN 0.472 nan 8.370 nan 0.000 0.524 319 I N 1.597 122.169 120.570 0.004 0.000 2.363 319 I HA 0.079 4.249 4.170 0.000 0.000 0.292 319 I C -0.043 176.083 176.117 0.015 0.000 1.075 319 I CA -0.204 61.101 61.300 0.008 0.000 1.333 319 I CB 0.542 38.543 38.000 0.001 0.000 1.415 319 I HN -0.183 nan 8.210 nan 0.000 0.502 320 D N 6.219 126.634 120.400 0.026 0.000 2.344 320 D HA 0.106 4.746 4.640 0.000 0.000 0.239 320 D C 0.963 177.300 176.300 0.062 0.000 1.064 320 D CA -0.533 53.489 54.000 0.036 0.000 0.829 320 D CB 1.471 42.290 40.800 0.032 0.000 1.129 320 D HN 0.601 nan 8.370 nan 0.000 0.506 321 Q N 2.585 122.428 119.800 0.071 0.000 2.234 321 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 321 Q C 0.694 176.832 176.000 0.229 0.000 0.980 321 Q CA 1.321 57.198 55.803 0.122 0.000 0.869 321 Q CB -0.017 28.775 28.738 0.090 0.000 0.912 321 Q HN 0.551 nan 8.270 nan 0.000 0.436 322 E N 0.777 121.062 120.200 0.141 0.000 2.204 322 E HA -0.104 4.246 4.350 0.000 0.000 0.194 322 E C 1.841 178.485 176.600 0.073 0.000 0.989 322 E CA 0.901 57.363 56.400 0.104 0.000 0.824 322 E CB 0.107 29.840 29.700 0.054 0.000 0.756 322 E HN 0.448 nan 8.360 nan 0.000 0.477 323 R N 0.266 120.813 120.500 0.078 0.000 2.290 323 R HA 0.135 4.475 4.340 0.000 0.000 0.197 323 R C 0.356 176.698 176.300 0.070 0.000 0.913 323 R CA -0.125 56.003 56.100 0.048 0.000 1.040 323 R CB 0.644 30.962 30.300 0.030 0.000 0.992 323 R HN -0.088 nan 8.270 nan 0.000 0.500 324 V N 2.291 122.288 119.914 0.139 0.000 2.715 324 V HA 0.075 4.195 4.120 0.000 0.000 0.299 324 V C 0.619 176.844 176.094 0.218 0.000 1.054 324 V CA 0.037 62.426 62.300 0.148 0.000 1.077 324 V CB 1.320 33.220 31.823 0.129 0.000 0.972 324 V HN 0.322 nan 8.190 nan 0.000 0.484 325 T N 3.026 117.653 114.554 0.122 0.000 2.887 325 T HA 0.818 5.168 4.350 0.000 0.000 0.288 325 T C -0.880 173.863 174.700 0.072 0.000 1.021 325 T CA -0.652 61.510 62.100 0.103 0.000 1.000 325 T CB 1.571 70.440 68.868 0.001 0.000 1.034 325 T HN 0.333 nan 8.240 nan 0.000 0.467 326 I N 2.461 123.068 120.570 0.062 0.000 2.499 326 I HA 0.543 4.713 4.170 0.000 0.000 0.288 326 I C -0.058 176.032 176.117 -0.046 0.000 1.048 326 I CA -1.073 60.222 61.300 -0.008 0.000 1.062 326 I CB 2.123 40.137 38.000 0.024 0.000 1.238 326 I HN 0.786 nan 8.210 nan 0.000 0.426 327 R N 4.833 125.287 120.500 -0.078 0.000 2.807 327 R HA 0.707 5.047 4.340 0.000 0.000 0.276 327 R C -1.897 174.336 176.300 -0.111 0.000 0.979 327 R CA -0.672 55.401 56.100 -0.046 0.000 0.928 327 R CB 1.780 32.039 30.300 -0.067 0.000 1.191 327 R HN 0.275 nan 8.270 nan 0.000 0.471 328 F N 1.360 121.266 119.950 -0.073 0.000 2.443 328 F HA 0.459 4.986 4.527 0.000 0.000 0.335 328 F C 1.467 177.078 175.800 -0.316 0.000 1.104 328 F CA 0.744 58.690 58.000 -0.090 0.000 1.013 328 F CB 2.007 41.021 39.000 0.023 0.000 1.136 328 F HN 1.041 nan 8.300 nan 0.000 0.470 329 G N 2.809 111.316 108.800 -0.489 0.000 2.672 329 G HA2 -0.315 3.645 3.960 0.000 0.000 0.324 329 G HA3 -0.315 3.645 3.960 0.000 0.000 0.324 329 G C 0.652 175.378 174.900 -0.291 0.000 1.286 329 G CA 0.506 45.116 45.100 -0.816 0.000 1.004 329 G HN 0.582 nan 8.290 nan 0.000 0.548 330 E N 0.137 120.212 120.200 -0.208 0.000 2.437 330 E HA 0.359 4.709 4.350 0.000 0.000 0.195 330 E C 0.025 176.584 176.600 -0.067 0.000 1.029 330 E CA 0.089 56.430 56.400 -0.099 0.000 0.948 330 E CB 0.834 30.498 29.700 -0.060 0.000 1.082 330 E HN 0.254 nan 8.360 nan 0.000 0.456 331 V N 1.888 121.766 119.914 -0.061 0.000 2.304 331 V HA 0.109 4.229 4.120 0.000 0.000 0.278 331 V C 0.125 176.204 176.094 -0.025 0.000 1.018 331 V CA -0.757 61.526 62.300 -0.030 0.000 0.814 331 V CB 1.489 33.309 31.823 -0.004 0.000 1.021 331 V HN 0.104 nan 8.190 nan 0.000 0.440 332 E N 3.619 123.787 120.200 -0.054 0.000 2.299 332 E HA 0.189 4.539 4.350 0.000 0.000 0.272 332 E C 0.697 177.216 176.600 -0.135 0.000 1.043 332 E CA -0.133 56.217 56.400 -0.083 0.000 0.895 332 E CB 1.358 31.004 29.700 -0.089 0.000 1.011 332 E HN 0.624 nan 8.360 nan 0.000 0.432 333 V N 2.794 122.580 119.914 -0.213 0.000 3.645 333 V HA 0.305 4.425 4.120 0.000 0.000 0.275 333 V C -0.228 175.419 176.094 -0.746 0.000 1.356 333 V CA -0.136 61.897 62.300 -0.445 0.000 1.051 333 V CB -0.406 31.074 31.823 -0.571 0.000 0.828 333 V HN 0.627 nan 8.190 nan 0.000 0.441 334 Y N 2.137 122.051 120.300 -0.644 0.000 2.470 334 Y HA 0.795 5.345 4.550 0.000 0.000 0.341 334 Y C -3.068 172.670 175.900 -0.271 0.000 1.021 334 Y CA -2.434 55.320 58.100 -0.576 0.000 1.025 334 Y CB 2.938 41.017 38.460 -0.636 0.000 1.266 334 Y HN -0.058 nan 8.280 nan 0.000 0.448 335 P HA 0.252 nan 4.420 nan 0.000 0.276 335 P C -2.824 174.121 177.300 -0.592 0.000 1.252 335 P CA -1.652 60.637 63.100 -1.351 0.000 0.802 335 P CB 0.646 31.811 31.700 -0.892 0.000 1.035 336 P HA 0.213 nan 4.420 nan 0.000 0.276 336 P C -0.938 176.272 177.300 -0.150 0.000 1.235 336 P CA -0.025 62.974 63.100 -0.169 0.000 0.772 336 P CB 0.245 31.922 31.700 -0.037 0.000 0.871 337 K N 3.019 123.351 120.400 -0.112 0.000 2.293 337 K HA 0.680 5.001 4.320 0.000 0.000 0.267 337 K C 0.423 176.991 176.600 -0.054 0.000 1.010 337 K CA -0.373 55.861 56.287 -0.090 0.000 0.875 337 K CB 1.154 33.602 32.500 -0.088 0.000 1.106 337 K HN 0.669 nan 8.250 nan 0.000 0.450 338 A N 1.075 123.870 122.820 -0.041 0.000 5.497 338 A HA -0.218 4.102 4.320 0.000 0.000 0.251 338 A C 0.280 177.857 177.584 -0.011 0.000 2.287 338 A CA 0.414 52.437 52.037 -0.023 0.000 0.711 338 A CB -1.144 17.845 19.000 -0.019 0.000 0.999 338 A HN 0.602 nan 8.150 nan 0.000 0.334 339 R N 0.377 120.877 120.500 -0.001 0.000 3.357 339 R HA 0.478 4.818 4.340 0.000 0.000 0.218 339 R C 1.372 177.688 176.300 0.028 0.000 1.015 339 R CA 1.813 57.920 56.100 0.012 0.000 1.122 339 R CB -1.074 29.234 30.300 0.013 0.000 0.804 339 R HN 2.842 nan 8.270 nan 0.000 0.466 340 G N -0.473 108.349 108.800 0.036 0.000 2.819 340 G HA2 -0.190 3.770 3.960 0.000 0.000 0.682 340 G HA3 -0.190 3.770 3.960 0.000 0.000 0.682 340 G C -0.552 174.376 174.900 0.046 0.000 1.481 340 G CA -0.037 45.083 45.100 0.033 0.000 0.904 340 G HN 0.557 nan 8.290 nan 0.000 0.563 341 D N 0.948 121.375 120.400 0.044 0.000 2.350 341 D HA 0.233 4.873 4.640 0.000 0.000 0.213 341 D C 1.614 177.944 176.300 0.051 0.000 1.031 341 D CA 1.047 55.081 54.000 0.057 0.000 0.861 341 D CB 0.308 41.138 40.800 0.048 0.000 0.926 341 D HN 0.690 nan 8.370 nan 0.000 0.520 342 Q N -0.645 119.176 119.800 0.035 0.000 1.362 342 Q HA -0.291 4.049 4.340 0.000 0.000 0.377 342 Q C 1.137 177.154 176.000 0.028 0.000 0.972 342 Q CA 2.174 57.993 55.803 0.027 0.000 0.658 342 Q CB -1.158 27.595 28.738 0.026 0.000 4.537 342 Q HN 0.235 nan 8.270 nan 0.000 0.581 343 A N -1.533 121.302 122.820 0.025 0.000 1.397 343 A HA -0.380 3.940 4.320 0.000 0.000 0.299 343 A C 1.303 178.913 177.584 0.042 0.000 2.079 343 A CA 2.266 54.318 52.037 0.024 0.000 1.087 343 A CB -2.320 16.685 19.000 0.007 0.000 1.467 343 A HN 0.915 nan 8.150 nan 0.000 0.719 344 D N -0.255 120.191 120.400 0.077 0.000 2.126 344 D HA -0.163 4.477 4.640 0.000 0.000 0.190 344 D C 1.404 177.779 176.300 0.124 0.000 1.001 344 D CA 2.247 56.335 54.000 0.147 0.000 0.841 344 D CB -0.249 40.689 40.800 0.231 0.000 0.949 344 D HN 0.534 nan 8.370 nan 0.000 0.446 345 D N 0.235 120.686 120.400 0.086 0.000 2.137 345 D HA -0.140 4.500 4.640 0.000 0.000 0.189 345 D C 0.720 177.047 176.300 0.045 0.000 0.998 345 D CA 1.521 55.555 54.000 0.058 0.000 0.839 345 D CB -0.808 40.015 40.800 0.038 0.000 0.962 345 D HN 0.329 nan 8.370 nan 0.000 0.446 346 A N -0.258 122.582 122.820 0.034 0.000 2.386 346 A HA 0.402 4.722 4.320 0.000 0.000 0.248 346 A C 1.112 178.712 177.584 0.027 0.000 1.082 346 A CA 0.381 52.432 52.037 0.023 0.000 0.789 346 A CB 0.592 19.602 19.000 0.015 0.000 1.025 346 A HN 0.485 nan 8.150 nan 0.000 0.490 347 L N 0.256 121.491 121.223 0.021 0.000 2.560 347 L HA -0.318 4.022 4.340 0.000 0.000 0.431 347 L C 1.389 178.279 176.870 0.033 0.000 1.606 347 L CA 3.007 57.858 54.840 0.019 0.000 3.191 347 L CB -1.955 40.108 42.059 0.006 0.000 1.253 347 L HN 0.800 nan 8.230 nan 0.000 0.811 348 R N 0.916 121.457 120.500 0.067 0.000 2.159 348 R HA -0.160 4.180 4.340 0.000 0.000 0.249 348 R C 2.253 178.567 176.300 0.022 0.000 1.136 348 R CA 2.916 59.059 56.100 0.072 0.000 0.951 348 R CB -0.881 29.483 30.300 0.108 0.000 0.876 348 R HN 0.844 nan 8.270 nan 0.000 0.440 349 A N 0.775 123.608 122.820 0.021 0.000 1.933 349 A HA -0.117 4.204 4.320 0.000 0.000 0.218 349 A C 2.350 179.941 177.584 0.012 0.000 1.175 349 A CA 1.753 53.797 52.037 0.011 0.000 0.628 349 A CB -0.625 18.382 19.000 0.012 0.000 0.814 349 A HN 0.469 nan 8.150 nan 0.000 0.444 350 A N -0.741 122.090 122.820 0.018 0.000 1.969 350 A HA 0.079 4.399 4.320 0.000 0.000 0.218 350 A C 2.176 179.785 177.584 0.041 0.000 1.169 350 A CA 1.556 53.609 52.037 0.027 0.000 0.635 350 A CB -0.707 18.306 19.000 0.022 0.000 0.810 350 A HN 0.354 nan 8.150 nan 0.000 0.445 351 V N -0.122 119.803 119.914 0.019 0.000 2.358 351 V HA -0.230 3.890 4.120 0.000 0.000 0.246 351 V C 3.045 179.137 176.094 -0.003 0.000 1.047 351 V CA 1.739 64.039 62.300 -0.001 0.000 1.035 351 V CB -1.154 30.587 31.823 -0.137 0.000 0.658 351 V HN 0.601 nan 8.190 nan 0.000 0.452 352 A N -0.628 122.178 122.820 -0.025 0.000 1.948 352 A HA -0.257 4.063 4.320 0.000 0.000 0.220 352 A C 2.259 179.849 177.584 0.010 0.000 1.177 352 A CA 1.902 53.926 52.037 -0.022 0.000 0.636 352 A CB -0.441 18.545 19.000 -0.024 0.000 0.815 352 A HN 0.496 nan 8.150 nan 0.000 0.449 353 E N -0.699 119.522 120.200 0.035 0.000 2.031 353 E HA -0.225 4.125 4.350 0.000 0.000 0.193 353 E C 1.884 178.529 176.600 0.076 0.000 0.994 353 E CA 1.768 58.196 56.400 0.047 0.000 0.800 353 E CB -0.555 29.176 29.700 0.052 0.000 0.752 353 E HN 0.884 nan 8.360 nan 0.000 0.447 354 H N 0.034 119.120 119.070 0.025 0.000 2.387 354 H HA -0.105 4.451 4.556 0.000 0.000 0.299 354 H C 1.875 177.237 175.328 0.056 0.000 1.099 354 H CA 1.306 57.384 56.048 0.050 0.000 1.315 354 H CB -0.106 29.705 29.762 0.082 0.000 1.380 354 H HN 0.029 nan 8.280 nan 0.000 0.513 355 L N 0.954 122.206 121.223 0.048 0.000 2.187 355 L HA -0.118 4.223 4.340 0.000 0.000 0.213 355 L C 2.204 179.039 176.870 -0.058 0.000 1.100 355 L CA 1.435 56.273 54.840 -0.004 0.000 0.765 355 L CB -0.733 41.335 42.059 0.015 0.000 0.904 355 L HN 0.367 nan 8.230 nan 0.000 0.437 356 R N -0.607 119.862 120.500 -0.053 0.000 2.189 356 R HA -0.000 4.340 4.340 0.000 0.000 0.223 356 R C 1.192 177.454 176.300 -0.064 0.000 1.092 356 R CA 0.592 56.661 56.100 -0.051 0.000 0.989 356 R CB -0.545 29.736 30.300 -0.031 0.000 0.876 356 R HN 0.418 nan 8.270 nan 0.000 0.457 357 G N 1.718 110.454 108.800 -0.107 0.000 2.699 357 G HA2 -0.069 3.891 3.960 0.000 0.000 0.246 357 G HA3 -0.069 3.891 3.960 0.000 0.000 0.246 357 G C 0.309 175.162 174.900 -0.078 0.000 1.219 357 G CA -0.154 44.882 45.100 -0.107 0.000 0.866 357 G HN 0.231 nan 8.290 nan 0.000 0.572 358 D N -1.284 119.088 120.400 -0.048 0.000 2.349 358 D HA -0.002 4.638 4.640 0.000 0.000 0.215 358 D C 0.389 176.682 176.300 -0.012 0.000 1.016 358 D CA 0.452 54.441 54.000 -0.018 0.000 0.870 358 D CB 0.289 41.087 40.800 -0.003 0.000 0.917 358 D HN 0.518 nan 8.370 nan 0.000 0.524 359 E N 0.139 120.318 120.200 -0.035 0.000 2.224 359 E HA 0.498 4.848 4.350 0.000 0.000 0.265 359 E C -1.231 175.346 176.600 -0.039 0.000 0.878 359 E CA -0.860 55.538 56.400 -0.004 0.000 0.759 359 E CB 3.029 32.743 29.700 0.023 0.000 1.164 359 E HN -0.143 nan 8.360 nan 0.000 0.414 360 V N 3.190 123.127 119.914 0.037 0.000 2.540 360 V HA 0.311 4.431 4.120 0.000 0.000 0.302 360 V C -0.275 175.952 176.094 0.221 0.000 1.035 360 V CA -0.831 61.543 62.300 0.123 0.000 0.873 360 V CB 1.943 33.849 31.823 0.137 0.000 0.992 360 V HN 0.430 nan 8.190 nan 0.000 0.428 361 V N 6.163 126.309 119.914 0.388 0.000 2.435 361 V HA 0.539 4.659 4.120 0.000 0.000 0.290 361 V C -0.219 175.859 176.094 -0.027 0.000 1.030 361 V CA -0.447 61.931 62.300 0.130 0.000 0.881 361 V CB 1.705 33.578 31.823 0.084 0.000 0.983 361 V HN 0.673 nan 8.190 nan 0.000 0.445 362 I N 3.886 124.357 120.570 -0.165 0.000 2.382 362 I HA 0.578 4.748 4.170 0.000 0.000 0.285 362 I C 0.675 176.652 176.117 -0.233 0.000 1.007 362 I CA -0.242 60.839 61.300 -0.366 0.000 1.142 362 I CB 1.707 39.424 38.000 -0.472 0.000 1.289 362 I HN 0.730 nan 8.210 nan 0.000 0.453 363 G N 7.162 115.837 108.800 -0.209 0.000 2.356 363 G HA2 0.813 4.773 3.960 0.000 0.000 0.322 363 G HA3 0.813 4.773 3.960 0.000 0.000 0.322 363 G C -0.806 174.022 174.900 -0.121 0.000 1.125 363 G CA -0.391 44.627 45.100 -0.136 0.000 0.885 363 G HN 0.509 nan 8.290 nan 0.000 0.467 364 I N 1.463 121.982 120.570 -0.086 0.000 2.571 364 I HA 0.293 4.463 4.170 0.000 0.000 0.289 364 I C -1.393 174.702 176.117 -0.036 0.000 1.115 364 I CA -0.689 60.575 61.300 -0.060 0.000 1.045 364 I CB 2.688 40.651 38.000 -0.061 0.000 1.238 364 I HN 0.373 nan 8.210 nan 0.000 0.424 365 D N 6.237 126.626 120.400 -0.018 0.000 2.498 365 D HA 0.415 5.055 4.640 0.000 0.000 0.247 365 D C 0.071 176.373 176.300 0.004 0.000 1.070 365 D CA -0.415 53.579 54.000 -0.011 0.000 0.842 365 D CB 2.437 43.228 40.800 -0.014 0.000 1.361 365 D HN 0.484 nan 8.370 nan 0.000 0.484 366 L N 2.651 123.876 121.223 0.003 0.000 2.616 366 L HA 0.226 4.566 4.340 0.000 0.000 0.229 366 L C 1.384 178.260 176.870 0.011 0.000 1.110 366 L CA 0.113 54.959 54.840 0.010 0.000 0.884 366 L CB -0.023 42.039 42.059 0.004 0.000 1.115 366 L HN 0.654 nan 8.230 nan 0.000 0.481 367 A N 0.487 123.310 122.820 0.006 0.000 2.783 367 A HA -0.238 4.082 4.320 0.000 0.000 0.292 367 A C 1.089 178.675 177.584 0.004 0.000 1.495 367 A CA 1.236 53.275 52.037 0.003 0.000 0.787 367 A CB -2.067 16.936 19.000 0.005 0.000 1.017 367 A HN 0.502 nan 8.150 nan 0.000 0.516 368 I N -2.648 117.924 120.570 0.003 0.000 2.900 368 I HA 0.426 4.596 4.170 0.000 0.000 0.251 368 I C 1.689 177.807 176.117 0.001 0.000 1.102 368 I CA 1.009 62.310 61.300 0.002 0.000 1.457 368 I CB -0.115 37.887 38.000 0.003 0.000 1.285 368 I HN 0.687 nan 8.210 nan 0.000 0.459 369 A N -0.220 122.600 122.820 0.001 0.000 3.659 369 A HA 0.334 4.654 4.320 0.000 0.000 0.161 369 A C -0.529 177.055 177.584 -0.000 0.000 0.887 369 A CA -0.158 51.879 52.037 0.000 0.000 1.478 369 A CB 0.062 19.062 19.000 0.001 0.000 2.236 369 A HN 0.105 nan 8.150 nan 0.000 0.915 370 D N 0.244 120.645 120.400 0.002 0.000 2.503 370 D HA 0.257 4.897 4.640 0.000 0.000 0.218 370 D C 0.645 176.950 176.300 0.008 0.000 1.183 370 D CA 0.616 54.617 54.000 0.001 0.000 0.827 370 D CB 0.421 41.220 40.800 -0.001 0.000 1.034 370 D HN 0.609 nan 8.370 nan 0.000 0.510 371 G N 0.935 109.744 108.800 0.015 0.000 2.313 371 G HA2 0.408 4.368 3.960 0.000 0.000 0.250 371 G HA3 0.408 4.368 3.960 0.000 0.000 0.250 371 G C -0.200 174.724 174.900 0.041 0.000 1.281 371 G CA 0.078 45.197 45.100 0.032 0.000 0.917 371 G HN 0.159 nan 8.290 nan 0.000 0.501 372 A N 1.796 124.654 122.820 0.064 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -1.445 176.217 177.584 0.131 0.000 1.048 372 A CA -0.617 51.452 52.037 0.053 0.000 0.708 372 A CB 1.603 20.598 19.000 -0.009 0.000 1.274 372 A HN 0.856 nan 8.150 nan 0.000 0.410 373 F N 0.317 120.236 119.950 -0.052 0.000 2.654 373 F HA 0.500 5.027 4.527 0.000 0.000 0.314 373 F C -0.266 175.475 175.800 -0.098 0.000 1.116 373 F CA 0.158 58.122 58.000 -0.060 0.000 1.017 373 F CB 2.334 41.302 39.000 -0.053 0.000 1.285 373 F HN 0.514 nan 8.300 nan 0.000 0.448 374 T N 4.826 119.270 114.554 -0.184 0.000 2.771 374 T HA 0.658 5.008 4.350 0.000 0.000 0.281 374 T C -0.724 173.851 174.700 -0.208 0.000 0.982 374 T CA -0.546 61.423 62.100 -0.219 0.000 0.978 374 T CB 1.193 69.878 68.868 -0.306 0.000 0.930 374 T HN 0.539 nan 8.240 nan 0.000 0.447 375 V N 1.453 121.200 119.914 -0.279 0.000 3.019 375 V HA 0.826 4.946 4.120 0.000 0.000 0.317 375 V C -1.747 174.016 176.094 -0.553 0.000 1.094 375 V CA -1.137 61.005 62.300 -0.263 0.000 1.000 375 V CB 1.489 33.293 31.823 -0.032 0.000 1.060 375 V HN 0.806 nan 8.190 nan 0.000 0.443 376 Y N 0.623 120.935 120.300 0.019 0.000 2.442 376 Y HA 0.915 5.466 4.550 0.000 0.000 0.344 376 Y C 0.625 176.526 175.900 0.002 0.000 0.976 376 Y CA 0.138 58.238 58.100 -0.001 0.000 1.040 376 Y CB 2.505 40.950 38.460 -0.025 0.000 1.228 376 Y HN 1.171 nan 8.280 nan 0.000 0.451 377 G N -0.047 108.834 108.800 0.136 0.000 2.772 377 G HA2 0.646 4.606 3.960 0.000 0.000 0.284 377 G HA3 0.646 4.606 3.960 0.000 0.000 0.284 377 G C -1.187 173.756 174.900 0.072 0.000 1.217 377 G CA -0.268 44.879 45.100 0.078 0.000 0.831 377 G HN 1.075 nan 8.290 nan 0.000 0.523 378 C N -0.854 118.472 119.300 0.042 0.000 3.314 378 C HA 0.812 5.272 4.460 0.000 0.000 0.344 378 C C -1.049 173.959 174.990 0.030 0.000 1.461 378 C CA -0.356 58.690 59.018 0.045 0.000 1.249 378 C CB 1.203 28.971 27.740 0.046 0.000 1.632 378 C HN 0.990 nan 8.230 nan 0.000 0.452 379 D N 0.602 121.032 120.400 0.051 0.000 2.383 379 D HA 0.518 5.158 4.640 0.000 0.000 0.248 379 D C -0.756 175.523 176.300 -0.034 0.000 1.170 379 D CA -0.333 53.698 54.000 0.053 0.000 0.977 379 D CB 0.823 41.716 40.800 0.155 0.000 1.120 379 D HN 0.688 nan 8.370 nan 0.000 0.481 380 L N 0.594 121.767 121.223 -0.084 0.000 2.305 380 L HA 0.490 4.830 4.340 0.000 0.000 0.284 380 L C -0.373 176.300 176.870 -0.328 0.000 1.013 380 L CA -0.039 54.692 54.840 -0.182 0.000 0.819 380 L CB 1.044 43.006 42.059 -0.162 0.000 1.227 380 L HN 0.749 nan 8.230 nan 0.000 0.417 381 T N -0.160 114.215 114.554 -0.299 0.000 2.916 381 T HA 0.443 4.793 4.350 0.000 0.000 0.292 381 T C 0.691 175.310 174.700 -0.135 0.000 1.064 381 T CA -0.659 61.163 62.100 -0.463 0.000 1.011 381 T CB 1.279 69.956 68.868 -0.319 0.000 1.152 381 T HN 0.635 nan 8.240 nan 0.000 0.510 382 E N 0.871 121.009 120.200 -0.103 0.000 2.160 382 E HA -0.104 4.246 4.350 0.000 0.000 0.195 382 E C 2.176 178.795 176.600 0.032 0.000 0.991 382 E CA 1.238 57.639 56.400 0.002 0.000 0.810 382 E CB -0.556 29.160 29.700 0.027 0.000 0.742 382 E HN 0.888 nan 8.360 nan 0.000 0.466 383 G N 0.747 109.565 108.800 0.030 0.000 2.418 383 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 383 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 383 G C 1.383 176.314 174.900 0.051 0.000 1.158 383 G CA 0.812 45.939 45.100 0.044 0.000 0.771 383 G HN 0.290 nan 8.290 nan 0.000 0.545 384 Y N 1.183 121.466 120.300 -0.027 0.000 2.128 384 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 384 Y C 2.877 178.778 175.900 0.001 0.000 1.154 384 Y CA 1.980 60.071 58.100 -0.015 0.000 1.149 384 Y CB -0.323 38.119 38.460 -0.031 0.000 0.976 384 Y HN 0.046 nan 8.280 nan 0.000 0.505 385 V N 0.388 120.388 119.914 0.143 0.000 2.307 385 V HA -0.287 3.833 4.120 0.000 0.000 0.245 385 V C 2.478 178.572 176.094 -0.000 0.000 1.045 385 V CA 2.261 64.612 62.300 0.084 0.000 1.024 385 V CB -0.707 31.172 31.823 0.094 0.000 0.651 385 V HN 0.298 nan 8.190 nan 0.000 0.449 386 R N -0.402 120.107 120.500 0.014 0.000 2.070 386 R HA -0.153 4.187 4.340 0.000 0.000 0.233 386 R C 2.389 178.713 176.300 0.040 0.000 1.137 386 R CA 1.876 57.990 56.100 0.023 0.000 0.945 386 R CB -0.469 29.856 30.300 0.040 0.000 0.845 386 R HN 0.483 nan 8.270 nan 0.000 0.430 387 L N 0.920 122.156 121.223 0.020 0.000 1.990 387 L HA -0.257 4.083 4.340 0.000 0.000 0.213 387 L C 1.427 178.312 176.870 0.025 0.000 1.072 387 L CA 1.747 56.616 54.840 0.049 0.000 0.755 387 L CB -0.310 41.705 42.059 -0.073 0.000 0.889 387 L HN 0.316 nan 8.230 nan 0.000 0.432 388 N N -0.873 117.742 118.700 -0.143 0.000 2.494 388 N HA -0.062 4.678 4.740 0.000 0.000 0.182 388 N C 1.700 177.173 175.510 -0.061 0.000 1.076 388 N CA 1.052 54.010 53.050 -0.153 0.000 0.908 388 N CB 0.279 38.547 38.487 -0.365 0.000 0.967 388 N HN 0.353 nan 8.380 nan 0.000 0.449 389 S N 0.610 116.287 115.700 -0.038 0.000 2.439 389 S HA 0.075 4.545 4.470 0.000 0.000 0.224 389 S C 1.482 176.044 174.600 -0.064 0.000 1.029 389 S CA 0.435 58.615 58.200 -0.033 0.000 0.946 389 S CB 0.271 63.456 63.200 -0.025 0.000 0.797 389 S HN 0.359 nan 8.310 nan 0.000 0.504 390 E N 0.160 120.314 120.200 -0.077 0.000 2.452 390 E HA 0.117 4.467 4.350 0.000 0.000 0.197 390 E C -1.078 175.098 176.600 -0.708 0.000 1.022 390 E CA 0.048 56.264 56.400 -0.306 0.000 0.890 390 E CB 0.346 29.857 29.700 -0.315 0.000 0.918 390 E HN 0.706 nan 8.360 nan 0.000 0.496 391 Y N -2.255 118.026 120.300 -0.031 0.000 3.004 391 Y HA -0.082 4.468 4.550 0.000 0.000 0.162 391 Y C -0.779 175.097 175.900 -0.040 0.000 2.506 391 Y CA -0.590 57.485 58.100 -0.042 0.000 1.317 391 Y CB -2.066 36.367 38.460 -0.044 0.000 1.934 391 Y HN -0.255 nan 8.280 nan 0.000 0.297 392 T N 2.542 117.195 114.554 0.165 0.000 2.891 392 T HA 0.579 4.930 4.350 0.000 0.000 0.315 392 T C 0.443 175.188 174.700 0.075 0.000 1.054 392 T CA 0.421 62.569 62.100 0.080 0.000 0.958 392 T CB 0.644 69.543 68.868 0.052 0.000 1.008 392 T HN 0.710 nan 8.240 nan 0.000 0.521 393 T N 0.000 114.582 114.554 0.047 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.113 62.100 0.022 0.000 1.349 393 T CB 0.000 68.868 68.868 0.000 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658