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 3edt_1_H DATA FIRST_RESID 211 DATA SEQUENCE LVPXGSAVPL CKQALEDLEK TSGHDHPDVA TMLNILALVY RDQNKYKEAA DATA SEQUENCE HLLNDALAIR EKTLGKDHPA VAATLNNLAV LYGKRGKYKE AEPLCKRALE DATA SEQUENCE IREKVLGKFH PDVAKQLNNL ALLCQNQGKA EEVEYYYRRA LEIYATRLGP DATA SEQUENCE DDPNVAKTKN NLASCYLKQG KYQDAETLYK EILTRAHEKE FGSXXGDNKP DATA SEQUENCE IWMHAEEREE SKDKRRDXXX XXXXXXXXXA CKVDSPTVNT TLRSLGALYR DATA SEQUENCE RQGKLEAAHT LEDCASRNR 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.864 176.870 -0.009 0.000 1.165 211 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 211 L CB 0.000 42.060 42.059 0.002 0.000 0.961 212 V N -0.766 119.138 119.914 -0.016 0.000 3.019 212 V HA 1.005 5.125 4.120 0.000 0.000 0.317 212 V C -0.824 175.256 176.094 -0.023 0.000 1.094 212 V CA -0.699 61.586 62.300 -0.024 0.000 1.000 212 V CB 0.675 32.475 31.823 -0.038 0.000 1.060 212 V HN 0.913 nan 8.190 nan 0.000 0.443 216 S N -2.267 113.410 115.700 -0.038 0.000 2.868 216 S HA 0.005 4.476 4.470 0.000 0.000 0.270 216 S C 2.026 176.595 174.600 -0.053 0.000 1.300 216 S CA 2.789 60.966 58.200 -0.038 0.000 1.362 216 S CB -1.657 61.526 63.200 -0.028 0.000 1.685 216 S HN 2.441 nan 8.310 nan 0.000 0.682 217 A N 0.116 122.891 122.820 -0.074 0.000 1.871 217 A HA 0.442 4.763 4.320 0.000 0.000 0.211 217 A C 2.270 179.777 177.584 -0.128 0.000 1.207 217 A CA 1.833 53.813 52.037 -0.094 0.000 0.620 217 A CB -0.676 18.260 19.000 -0.105 0.000 0.860 217 A HN 1.156 nan 8.150 nan 0.000 0.450 218 V N 0.982 120.786 119.914 -0.184 0.000 2.231 218 V HA -0.190 3.930 4.120 0.000 0.000 0.248 218 V C -0.130 175.898 176.094 -0.109 0.000 1.054 218 V CA 2.731 64.893 62.300 -0.231 0.000 1.015 218 V CB -1.748 29.886 31.823 -0.314 0.000 0.638 218 V HN 0.366 nan 8.190 nan 0.000 0.444 219 P HA -0.154 nan 4.420 nan 0.000 0.216 219 P C 1.965 179.247 177.300 -0.030 0.000 1.153 219 P CA 1.510 64.591 63.100 -0.032 0.000 0.858 219 P CB -0.088 31.598 31.700 -0.024 0.000 0.789 220 L N -1.641 119.559 121.223 -0.039 0.000 2.083 220 L HA -0.205 4.135 4.340 0.000 0.000 0.209 220 L C 2.612 179.463 176.870 -0.031 0.000 1.083 220 L CA 1.339 56.160 54.840 -0.032 0.000 0.752 220 L CB -1.038 41.001 42.059 -0.033 0.000 0.899 220 L HN 0.092 nan 8.230 nan 0.000 0.433 221 C N 0.084 119.357 119.300 -0.045 0.000 2.429 221 C HA -0.149 4.311 4.460 0.000 0.000 0.277 221 C C 2.802 177.782 174.990 -0.018 0.000 1.262 221 C CA 0.797 59.792 59.018 -0.038 0.000 1.733 221 C CB -0.551 27.151 27.740 -0.063 0.000 2.010 221 C HN 0.418 nan 8.230 nan 0.000 0.483 222 K N -0.158 120.234 120.400 -0.013 0.000 2.147 222 K HA -0.169 4.151 4.320 0.000 0.000 0.205 222 K C 2.286 178.891 176.600 0.008 0.000 1.049 222 K CA 1.045 57.337 56.287 0.010 0.000 0.936 222 K CB -0.170 32.342 32.500 0.020 0.000 0.722 222 K HN 0.515 nan 8.250 nan 0.000 0.446 223 Q N 0.333 120.132 119.800 -0.001 0.000 1.993 223 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 223 Q C 2.304 178.303 176.000 -0.002 0.000 0.984 223 Q CA 1.707 57.509 55.803 -0.002 0.000 0.837 223 Q CB -0.446 28.288 28.738 -0.007 0.000 0.902 223 Q HN 0.315 nan 8.270 nan 0.000 0.423 224 A N 1.030 123.846 122.820 -0.007 0.000 1.927 224 A HA -0.225 4.096 4.320 0.000 0.000 0.220 224 A C 2.159 179.741 177.584 -0.004 0.000 1.185 224 A CA 1.738 53.771 52.037 -0.008 0.000 0.639 224 A CB -0.831 18.162 19.000 -0.011 0.000 0.820 224 A HN 0.354 nan 8.150 nan 0.000 0.451 225 L N -0.380 120.845 121.223 0.004 0.000 2.017 225 L HA -0.144 4.197 4.340 0.000 0.000 0.208 225 L C 2.319 179.200 176.870 0.018 0.000 1.073 225 L CA 2.784 57.632 54.840 0.014 0.000 0.745 225 L CB -0.591 41.484 42.059 0.027 0.000 0.894 225 L HN 0.461 nan 8.230 nan 0.000 0.432 226 E N -0.150 120.061 120.200 0.018 0.000 2.110 226 E HA -0.226 4.124 4.350 0.000 0.000 0.193 226 E C 1.832 178.435 176.600 0.006 0.000 0.988 226 E CA 1.697 58.108 56.400 0.018 0.000 0.804 226 E CB -0.320 29.389 29.700 0.014 0.000 0.745 226 E HN 0.559 nan 8.360 nan 0.000 0.458 227 D N -0.261 120.138 120.400 -0.002 0.000 2.178 227 D HA -0.118 4.523 4.640 0.000 0.000 0.202 227 D C 2.018 178.306 176.300 -0.021 0.000 0.974 227 D CA 0.702 54.696 54.000 -0.011 0.000 0.841 227 D CB -0.057 40.736 40.800 -0.012 0.000 0.953 227 D HN 0.279 nan 8.370 nan 0.000 0.478 228 L N 0.552 121.762 121.223 -0.021 0.000 2.044 228 L HA -0.095 4.246 4.340 0.000 0.000 0.205 228 L C 2.490 179.334 176.870 -0.044 0.000 1.075 228 L CA 0.892 55.707 54.840 -0.042 0.000 0.747 228 L CB -0.236 41.802 42.059 -0.035 0.000 0.903 228 L HN -0.045 nan 8.230 nan 0.000 0.435 229 E N 0.130 120.326 120.200 -0.006 0.000 2.118 229 E HA -0.261 4.089 4.350 0.000 0.000 0.195 229 E C 2.224 178.828 176.600 0.006 0.000 0.992 229 E CA 1.022 57.435 56.400 0.021 0.000 0.804 229 E CB 0.167 29.908 29.700 0.069 0.000 0.741 229 E HN 0.148 nan 8.360 nan 0.000 0.458 230 K N -0.116 120.282 120.400 -0.003 0.000 2.057 230 K HA -0.118 4.202 4.320 0.000 0.000 0.207 230 K C 1.987 178.572 176.600 -0.024 0.000 1.049 230 K CA 1.767 58.048 56.287 -0.009 0.000 0.931 230 K CB -0.199 32.295 32.500 -0.009 0.000 0.714 230 K HN 0.176 nan 8.250 nan 0.000 0.440 231 T N -0.170 114.358 114.554 -0.044 0.000 2.809 231 T HA -0.006 4.344 4.350 0.000 0.000 0.260 231 T C 1.863 176.506 174.700 -0.094 0.000 1.039 231 T CA 1.438 63.499 62.100 -0.065 0.000 1.141 231 T CB 0.033 68.852 68.868 -0.080 0.000 0.869 231 T HN 0.155 nan 8.240 nan 0.000 0.437 232 S N -0.282 115.339 115.700 -0.132 0.000 2.505 232 S HA 0.519 4.989 4.470 0.000 0.000 0.216 232 S C 1.011 175.566 174.600 -0.075 0.000 1.018 232 S CA 0.075 58.147 58.200 -0.213 0.000 0.911 232 S CB 0.509 63.398 63.200 -0.518 0.000 0.818 232 S HN 0.862 nan 8.310 nan 0.000 0.497 233 G N 1.225 110.014 108.800 -0.019 0.000 2.746 233 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 233 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 233 G C 0.040 174.990 174.900 0.082 0.000 1.350 233 G CA 0.082 45.208 45.100 0.044 0.000 0.837 233 G HN 0.334 nan 8.290 nan 0.000 0.564 234 H N 0.375 119.456 119.070 0.019 0.000 2.321 234 H HA 0.030 4.586 4.556 0.000 0.000 0.300 234 H C 1.224 176.575 175.328 0.039 0.000 1.087 234 H CA 2.062 58.123 56.048 0.022 0.000 1.319 234 H CB 0.163 29.932 29.762 0.012 0.000 1.379 234 H HN 0.420 nan 8.280 nan 0.000 0.501 235 D N 1.087 121.502 120.400 0.025 0.000 2.551 235 D HA 0.095 4.735 4.640 0.000 0.000 0.223 235 D C -0.485 175.826 176.300 0.018 0.000 1.144 235 D CA 0.378 54.360 54.000 -0.030 0.000 1.025 235 D CB -0.548 40.265 40.800 0.021 0.000 1.085 235 D HN 0.466 nan 8.370 nan 0.000 0.506 236 H N 0.404 119.396 119.070 -0.130 0.000 2.954 236 H HA 0.163 4.719 4.556 0.000 0.000 0.361 236 H C -2.122 173.139 175.328 -0.112 0.000 1.122 236 H CA -1.649 54.340 56.048 -0.097 0.000 1.217 236 H CB 2.630 32.351 29.762 -0.069 0.000 1.776 236 H HN -0.126 nan 8.280 nan 0.000 0.533 237 P HA -0.169 nan 4.420 nan 0.000 0.217 237 P C 0.799 178.095 177.300 -0.008 0.000 1.151 237 P CA 1.386 64.376 63.100 -0.183 0.000 0.849 237 P CB 0.434 31.971 31.700 -0.270 0.000 0.787 238 D N -1.295 119.230 120.400 0.209 0.000 2.178 238 D HA -0.086 4.554 4.640 0.000 0.000 0.202 238 D C 1.959 178.293 176.300 0.056 0.000 0.974 238 D CA 0.832 54.919 54.000 0.145 0.000 0.841 238 D CB -0.617 40.283 40.800 0.167 0.000 0.953 238 D HN 0.029 nan 8.370 nan 0.000 0.478 239 V N 1.275 121.217 119.914 0.046 0.000 2.379 239 V HA -0.176 3.944 4.120 0.000 0.000 0.245 239 V C 2.527 178.584 176.094 -0.061 0.000 1.044 239 V CA 1.598 63.881 62.300 -0.029 0.000 1.036 239 V CB -0.699 31.074 31.823 -0.083 0.000 0.664 239 V HN 0.165 nan 8.190 nan 0.000 0.453 240 A N -0.010 122.761 122.820 -0.081 0.000 1.877 240 A HA -0.241 4.080 4.320 0.000 0.000 0.216 240 A C 2.408 179.964 177.584 -0.047 0.000 1.186 240 A CA 2.596 54.584 52.037 -0.083 0.000 0.620 240 A CB -1.079 17.862 19.000 -0.098 0.000 0.822 240 A HN 0.494 nan 8.150 nan 0.000 0.443 241 T N -0.396 114.140 114.554 -0.031 0.000 2.665 241 T HA -0.231 4.119 4.350 0.000 0.000 0.268 241 T C 1.920 176.615 174.700 -0.010 0.000 1.035 241 T CA 2.077 64.168 62.100 -0.015 0.000 1.151 241 T CB -0.304 68.562 68.868 -0.004 0.000 0.862 241 T HN 0.416 nan 8.240 nan 0.000 0.438 242 M N 0.702 120.298 119.600 -0.008 0.000 2.229 242 M HA 0.116 4.596 4.480 0.000 0.000 0.264 242 M C 1.841 178.141 176.300 0.001 0.000 1.063 242 M CA 1.298 56.596 55.300 -0.003 0.000 1.114 242 M CB -0.740 31.859 32.600 -0.002 0.000 1.387 242 M HN 0.183 nan 8.290 nan 0.000 0.420 243 L N -0.596 120.624 121.223 -0.005 0.000 2.046 243 L HA -0.219 4.121 4.340 0.000 0.000 0.208 243 L C 2.194 179.068 176.870 0.006 0.000 1.077 243 L CA 1.669 56.510 54.840 0.002 0.000 0.747 243 L CB -0.808 41.239 42.059 -0.021 0.000 0.896 243 L HN 0.446 nan 8.230 nan 0.000 0.432 244 N N 0.110 118.807 118.700 -0.006 0.000 2.120 244 N HA -0.181 4.559 4.740 0.000 0.000 0.188 244 N C 1.909 177.425 175.510 0.010 0.000 1.024 244 N CA 0.960 54.010 53.050 -0.001 0.000 0.852 244 N CB 0.008 38.490 38.487 -0.009 0.000 1.003 244 N HN 0.201 nan 8.380 nan 0.000 0.424 245 I N 0.078 120.651 120.570 0.005 0.000 2.226 245 I HA -0.225 3.945 4.170 0.000 0.000 0.245 245 I C 2.014 178.132 176.117 0.002 0.000 1.100 245 I CA 0.598 61.898 61.300 0.001 0.000 1.374 245 I CB -0.142 37.855 38.000 -0.006 0.000 1.057 245 I HN 0.271 nan 8.210 nan 0.000 0.413 246 L N 1.007 122.237 121.223 0.012 0.000 2.201 246 L HA -0.051 4.289 4.340 0.000 0.000 0.212 246 L C 2.454 179.384 176.870 0.100 0.000 1.105 246 L CA 1.812 56.662 54.840 0.017 0.000 0.775 246 L CB -0.764 41.321 42.059 0.044 0.000 0.913 246 L HN 0.163 nan 8.230 nan 0.000 0.440 247 A N -0.730 122.157 122.820 0.111 0.000 1.930 247 A HA -0.172 4.148 4.320 0.000 0.000 0.217 247 A C 2.210 179.857 177.584 0.105 0.000 1.175 247 A CA 1.708 53.828 52.037 0.139 0.000 0.627 247 A CB -0.849 18.192 19.000 0.067 0.000 0.815 247 A HN 0.456 nan 8.150 nan 0.000 0.443 248 L N -0.158 121.096 121.223 0.052 0.000 2.093 248 L HA -0.088 4.253 4.340 0.000 0.000 0.208 248 L C 2.331 179.207 176.870 0.010 0.000 1.085 248 L CA 1.716 56.574 54.840 0.031 0.000 0.755 248 L CB -0.347 41.721 42.059 0.016 0.000 0.904 248 L HN 0.147 nan 8.230 nan 0.000 0.435 249 V N -1.241 118.659 119.914 -0.023 0.000 2.358 249 V HA -0.317 3.803 4.120 0.000 0.000 0.246 249 V C 2.218 178.254 176.094 -0.096 0.000 1.047 249 V CA 1.959 64.205 62.300 -0.089 0.000 1.035 249 V CB -0.871 30.854 31.823 -0.164 0.000 0.658 249 V HN 0.457 nan 8.190 nan 0.000 0.452 250 Y N 0.070 120.341 120.300 -0.048 0.000 2.224 250 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 250 Y C 2.849 178.659 175.900 -0.150 0.000 1.146 250 Y CA 1.780 59.834 58.100 -0.076 0.000 1.182 250 Y CB -0.072 38.359 38.460 -0.049 0.000 0.983 250 Y HN 0.057 nan 8.280 nan 0.000 0.524 251 R N 0.753 121.271 120.500 0.030 0.000 2.148 251 R HA -0.168 4.172 4.340 0.000 0.000 0.223 251 R C 1.318 177.551 176.300 -0.111 0.000 1.088 251 R CA 1.787 57.823 56.100 -0.107 0.000 0.985 251 R CB -0.459 29.864 30.300 0.039 0.000 0.880 251 R HN 0.359 nan 8.270 nan 0.000 0.451 252 D N 0.363 120.735 120.400 -0.047 0.000 2.219 252 D HA -0.125 4.516 4.640 0.000 0.000 0.205 252 D C 1.160 177.428 176.300 -0.055 0.000 0.970 252 D CA 1.020 54.999 54.000 -0.036 0.000 0.851 252 D CB 0.221 41.004 40.800 -0.027 0.000 0.943 252 D HN 0.327 nan 8.370 nan 0.000 0.488 253 Q N -0.439 119.318 119.800 -0.071 0.000 2.320 253 Q HA 0.161 4.502 4.340 0.000 0.000 0.201 253 Q C -0.125 175.811 176.000 -0.107 0.000 0.910 253 Q CA -0.102 55.665 55.803 -0.059 0.000 0.946 253 Q CB 0.414 29.135 28.738 -0.028 0.000 1.062 253 Q HN 0.176 nan 8.270 nan 0.000 0.503 254 N N 1.071 119.623 118.700 -0.247 0.000 2.776 254 N HA -0.152 4.588 4.740 0.000 0.000 0.250 254 N C -1.101 174.080 175.510 -0.548 0.000 1.112 254 N CA 0.973 53.732 53.050 -0.485 0.000 0.733 254 N CB -0.746 37.668 38.487 -0.122 0.000 1.097 254 N HN 0.326 nan 8.380 nan 0.000 0.558 255 K N 0.630 120.787 120.400 -0.405 0.000 2.290 255 K HA 0.187 4.507 4.320 0.000 0.000 0.250 255 K C 0.492 176.946 176.600 -0.243 0.000 1.092 255 K CA -0.282 55.881 56.287 -0.206 0.000 1.006 255 K CB 0.117 32.623 32.500 0.011 0.000 1.549 255 K HN 0.229 nan 8.250 nan 0.000 0.436 256 Y N 1.670 121.981 120.300 0.018 0.000 2.337 256 Y HA -0.172 4.378 4.550 0.000 0.000 0.293 256 Y C 2.249 178.152 175.900 0.005 0.000 1.123 256 Y CA 0.599 58.710 58.100 0.017 0.000 1.201 256 Y CB 0.150 38.626 38.460 0.026 0.000 1.011 256 Y HN 0.349 nan 8.280 nan 0.000 0.545 257 K N 0.694 121.163 120.400 0.115 0.000 2.026 257 K HA -0.184 4.136 4.320 0.000 0.000 0.208 257 K C 1.366 177.961 176.600 -0.008 0.000 1.048 257 K CA 1.778 58.101 56.287 0.061 0.000 0.929 257 K CB -0.565 31.946 32.500 0.019 0.000 0.713 257 K HN 0.275 nan 8.250 nan 0.000 0.439 258 E N 1.508 121.616 120.200 -0.154 0.000 2.110 258 E HA -0.073 4.277 4.350 0.000 0.000 0.193 258 E C 2.120 178.566 176.600 -0.256 0.000 0.988 258 E CA 1.511 57.700 56.400 -0.351 0.000 0.804 258 E CB -0.348 28.791 29.700 -0.936 0.000 0.745 258 E HN 0.489 nan 8.360 nan 0.000 0.458 259 A N 0.968 123.702 122.820 -0.142 0.000 1.898 259 A HA -0.059 4.261 4.320 0.000 0.000 0.216 259 A C 2.353 179.950 177.584 0.021 0.000 1.181 259 A CA 1.745 53.789 52.037 0.013 0.000 0.620 259 A CB -0.780 18.264 19.000 0.074 0.000 0.819 259 A HN 0.289 nan 8.150 nan 0.000 0.442 260 A N -1.142 121.700 122.820 0.037 0.000 1.930 260 A HA -0.177 4.143 4.320 0.000 0.000 0.217 260 A C 2.093 179.682 177.584 0.009 0.000 1.175 260 A CA 1.619 53.650 52.037 -0.011 0.000 0.627 260 A CB -0.971 18.043 19.000 0.023 0.000 0.815 260 A HN 0.803 nan 8.150 nan 0.000 0.443 261 H N 0.056 119.112 119.070 -0.023 0.000 2.319 261 H HA -0.081 4.475 4.556 0.000 0.000 0.299 261 H C 1.820 177.141 175.328 -0.012 0.000 1.092 261 H CA 1.852 57.892 56.048 -0.013 0.000 1.302 261 H CB -0.153 29.589 29.762 -0.033 0.000 1.373 261 H HN 0.422 nan 8.280 nan 0.000 0.497 262 L N 0.164 121.248 121.223 -0.231 0.000 2.141 262 L HA -0.154 4.186 4.340 0.000 0.000 0.209 262 L C 2.741 179.529 176.870 -0.135 0.000 1.094 262 L CA 0.276 54.978 54.840 -0.230 0.000 0.763 262 L CB -0.235 41.798 42.059 -0.044 0.000 0.908 262 L HN 0.231 nan 8.230 nan 0.000 0.437 263 L N 0.274 121.443 121.223 -0.091 0.000 2.156 263 L HA -0.154 4.186 4.340 0.000 0.000 0.208 263 L C 2.134 178.947 176.870 -0.095 0.000 1.095 263 L CA 1.506 56.298 54.840 -0.079 0.000 0.770 263 L CB -0.688 41.325 42.059 -0.077 0.000 0.914 263 L HN 0.242 nan 8.230 nan 0.000 0.439 264 N N -0.656 117.981 118.700 -0.105 0.000 2.244 264 N HA -0.178 4.563 4.740 0.000 0.000 0.183 264 N C 1.399 176.870 175.510 -0.065 0.000 1.016 264 N CA 1.232 54.237 53.050 -0.075 0.000 0.866 264 N CB 0.018 38.489 38.487 -0.025 0.000 0.980 264 N HN 0.288 nan 8.380 nan 0.000 0.430 265 D N -0.272 120.060 120.400 -0.114 0.000 2.097 265 D HA -0.009 4.631 4.640 0.000 0.000 0.197 265 D C 1.827 178.093 176.300 -0.057 0.000 0.984 265 D CA 1.302 55.257 54.000 -0.076 0.000 0.826 265 D CB -0.567 40.159 40.800 -0.123 0.000 0.973 265 D HN 0.357 nan 8.370 nan 0.000 0.460 266 A N 0.551 123.327 122.820 -0.074 0.000 1.908 266 A HA -0.157 4.163 4.320 0.000 0.000 0.218 266 A C 2.135 179.680 177.584 -0.066 0.000 1.181 266 A CA 1.126 53.120 52.037 -0.072 0.000 0.627 266 A CB -0.801 18.163 19.000 -0.060 0.000 0.818 266 A HN 0.261 nan 8.150 nan 0.000 0.445 267 L N -0.230 120.959 121.223 -0.057 0.000 2.012 267 L HA -0.108 4.232 4.340 0.000 0.000 0.210 267 L C 2.727 179.575 176.870 -0.038 0.000 1.073 267 L CA 2.266 57.079 54.840 -0.046 0.000 0.748 267 L CB -0.757 41.276 42.059 -0.043 0.000 0.891 267 L HN 0.356 nan 8.230 nan 0.000 0.431 268 A N -0.183 122.621 122.820 -0.027 0.000 1.892 268 A HA -0.235 4.085 4.320 0.000 0.000 0.218 268 A C 2.252 179.821 177.584 -0.025 0.000 1.188 268 A CA 2.380 54.411 52.037 -0.009 0.000 0.631 268 A CB -0.990 18.022 19.000 0.020 0.000 0.822 268 A HN 0.549 nan 8.150 nan 0.000 0.447 269 I N -1.194 119.342 120.570 -0.057 0.000 2.163 269 I HA -0.259 3.911 4.170 0.000 0.000 0.240 269 I C 2.768 178.826 176.117 -0.098 0.000 1.081 269 I CA 1.554 62.796 61.300 -0.096 0.000 1.353 269 I CB -0.397 37.498 38.000 -0.175 0.000 1.054 269 I HN 0.252 nan 8.210 nan 0.000 0.407 270 R N 0.657 121.098 120.500 -0.099 0.000 2.096 270 R HA -0.173 4.167 4.340 0.000 0.000 0.235 270 R C 2.193 178.435 176.300 -0.096 0.000 1.127 270 R CA 1.363 57.393 56.100 -0.116 0.000 0.968 270 R CB -0.260 29.981 30.300 -0.098 0.000 0.861 270 R HN 0.454 nan 8.270 nan 0.000 0.440 271 E N 0.513 120.678 120.200 -0.058 0.000 2.051 271 E HA -0.190 4.160 4.350 0.000 0.000 0.192 271 E C 1.786 178.362 176.600 -0.040 0.000 0.991 271 E CA 1.228 57.607 56.400 -0.036 0.000 0.799 271 E CB 0.074 29.763 29.700 -0.018 0.000 0.748 271 E HN 0.249 nan 8.360 nan 0.000 0.449 272 K N -0.341 120.034 120.400 -0.043 0.000 2.288 272 K HA -0.019 4.301 4.320 0.000 0.000 0.201 272 K C 1.742 178.308 176.600 -0.057 0.000 1.048 272 K CA 1.172 57.437 56.287 -0.037 0.000 0.956 272 K CB 0.271 32.758 32.500 -0.022 0.000 0.746 272 K HN 0.056 nan 8.250 nan 0.000 0.461 273 T N 0.161 114.660 114.554 -0.092 0.000 3.034 273 T HA 0.159 4.509 4.350 0.000 0.000 0.248 273 T C 1.539 176.146 174.700 -0.155 0.000 1.040 273 T CA 0.345 62.370 62.100 -0.125 0.000 1.107 273 T CB 0.334 69.101 68.868 -0.168 0.000 0.932 273 T HN 0.026 nan 8.240 nan 0.000 0.474 274 L N 0.086 121.198 121.223 -0.183 0.000 2.672 274 L HA 0.504 4.845 4.340 0.000 0.000 0.236 274 L C 1.117 177.931 176.870 -0.093 0.000 1.092 274 L CA -0.124 54.557 54.840 -0.265 0.000 0.887 274 L CB 0.356 42.038 42.059 -0.627 0.000 1.168 274 L HN 0.427 nan 8.230 nan 0.000 0.502 275 G N 1.204 109.975 108.800 -0.049 0.000 2.570 275 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 275 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 275 G C 0.320 175.232 174.900 0.021 0.000 1.257 275 G CA -0.078 45.024 45.100 0.003 0.000 0.846 275 G HN 0.184 nan 8.290 nan 0.000 0.627 276 K N -0.940 119.470 120.400 0.016 0.000 2.209 276 K HA -0.018 4.302 4.320 0.000 0.000 0.204 276 K C 0.547 177.162 176.600 0.025 0.000 1.048 276 K CA 1.845 58.141 56.287 0.015 0.000 0.940 276 K CB 0.202 32.707 32.500 0.007 0.000 0.729 276 K HN 0.284 nan 8.250 nan 0.000 0.451 277 D N 0.386 120.807 120.400 0.035 0.000 2.462 277 D HA 0.037 4.677 4.640 0.000 0.000 0.221 277 D C -0.488 175.829 176.300 0.029 0.000 1.173 277 D CA -0.083 53.930 54.000 0.021 0.000 0.831 277 D CB -0.042 40.759 40.800 0.001 0.000 1.001 277 D HN 0.269 nan 8.370 nan 0.000 0.499 278 H N 1.885 120.936 119.070 -0.032 0.000 2.683 278 H HA 0.055 4.612 4.556 0.000 0.000 0.339 278 H C -1.392 173.915 175.328 -0.035 0.000 1.081 278 H CA -1.280 54.747 56.048 -0.035 0.000 1.432 278 H CB 1.871 31.611 29.762 -0.038 0.000 1.462 278 H HN -0.178 nan 8.280 nan 0.000 0.557 279 P HA -0.213 nan 4.420 nan 0.000 0.218 279 P C 1.025 178.332 177.300 0.013 0.000 1.154 279 P CA 2.067 65.063 63.100 -0.173 0.000 0.872 279 P CB -0.031 31.500 31.700 -0.282 0.000 0.790 280 A N -0.819 122.148 122.820 0.244 0.000 2.067 280 A HA -0.054 4.266 4.320 0.000 0.000 0.219 280 A C 2.382 180.031 177.584 0.107 0.000 1.158 280 A CA 1.198 53.353 52.037 0.198 0.000 0.661 280 A CB -1.377 17.754 19.000 0.218 0.000 0.801 280 A HN 0.088 nan 8.150 nan 0.000 0.452 281 V N -0.441 119.549 119.914 0.126 0.000 2.453 281 V HA -0.166 3.954 4.120 0.000 0.000 0.247 281 V C 2.992 179.097 176.094 0.020 0.000 1.048 281 V CA 1.645 63.973 62.300 0.048 0.000 1.049 281 V CB -0.916 30.938 31.823 0.051 0.000 0.672 281 V HN 0.589 nan 8.190 nan 0.000 0.457 282 A N 0.218 123.048 122.820 0.017 0.000 1.877 282 A HA -0.104 4.216 4.320 0.000 0.000 0.216 282 A C 2.444 180.023 177.584 -0.008 0.000 1.186 282 A CA 1.975 54.010 52.037 -0.005 0.000 0.620 282 A CB -0.821 18.169 19.000 -0.018 0.000 0.822 282 A HN 0.545 nan 8.150 nan 0.000 0.443 283 A N -0.887 121.933 122.820 0.000 0.000 1.940 283 A HA -0.125 4.195 4.320 0.000 0.000 0.219 283 A C 2.303 179.881 177.584 -0.010 0.000 1.176 283 A CA 2.436 54.472 52.037 -0.001 0.000 0.631 283 A CB -1.271 17.733 19.000 0.008 0.000 0.814 283 A HN 0.451 nan 8.150 nan 0.000 0.446 284 T N 0.304 114.850 114.554 -0.012 0.000 2.737 284 T HA -0.050 4.300 4.350 0.000 0.000 0.265 284 T C 1.812 176.483 174.700 -0.048 0.000 1.038 284 T CA 1.416 63.498 62.100 -0.030 0.000 1.144 284 T CB -0.379 68.471 68.868 -0.031 0.000 0.866 284 T HN 0.354 nan 8.240 nan 0.000 0.434 285 L N 1.265 122.464 121.223 -0.039 0.000 2.079 285 L HA -0.130 4.210 4.340 0.000 0.000 0.210 285 L C 2.568 179.408 176.870 -0.051 0.000 1.081 285 L CA 1.182 55.994 54.840 -0.046 0.000 0.752 285 L CB -0.554 41.489 42.059 -0.027 0.000 0.896 285 L HN 0.258 nan 8.230 nan 0.000 0.433 286 N N 0.009 118.687 118.700 -0.037 0.000 2.080 286 N HA -0.182 4.558 4.740 0.000 0.000 0.189 286 N C 1.672 177.161 175.510 -0.035 0.000 1.036 286 N CA 1.385 54.416 53.050 -0.031 0.000 0.846 286 N CB -0.065 38.410 38.487 -0.020 0.000 1.015 286 N HN 0.160 nan 8.380 nan 0.000 0.423 287 N N 0.319 118.998 118.700 -0.035 0.000 2.149 287 N HA -0.149 4.591 4.740 0.000 0.000 0.188 287 N C 1.572 177.040 175.510 -0.070 0.000 1.019 287 N CA 0.653 53.683 53.050 -0.034 0.000 0.857 287 N CB -0.473 38.000 38.487 -0.023 0.000 0.997 287 N HN 0.283 nan 8.380 nan 0.000 0.426 288 L N 1.138 122.286 121.223 -0.125 0.000 2.083 288 L HA -0.004 4.336 4.340 0.000 0.000 0.209 288 L C 2.112 178.800 176.870 -0.304 0.000 1.083 288 L CA 1.397 56.079 54.840 -0.263 0.000 0.752 288 L CB -0.861 41.014 42.059 -0.306 0.000 0.899 288 L HN 0.103 nan 8.230 nan 0.000 0.433 289 A N -1.255 121.481 122.820 -0.141 0.000 1.898 289 A HA -0.111 4.210 4.320 0.000 0.000 0.216 289 A C 2.239 179.832 177.584 0.014 0.000 1.181 289 A CA 1.753 53.776 52.037 -0.024 0.000 0.620 289 A CB -1.029 17.973 19.000 0.003 0.000 0.819 289 A HN 0.275 nan 8.150 nan 0.000 0.442 290 V N 0.285 120.194 119.914 -0.008 0.000 2.252 290 V HA -0.316 3.804 4.120 0.000 0.000 0.249 290 V C 2.589 178.681 176.094 -0.003 0.000 1.056 290 V CA 2.199 64.502 62.300 0.007 0.000 1.022 290 V CB -0.912 30.915 31.823 0.007 0.000 0.641 290 V HN 0.572 nan 8.190 nan 0.000 0.445 291 L N -1.670 119.545 121.223 -0.014 0.000 2.017 291 L HA -0.210 4.130 4.340 0.000 0.000 0.208 291 L C 2.493 179.401 176.870 0.064 0.000 1.073 291 L CA 1.988 56.837 54.840 0.015 0.000 0.745 291 L CB -0.678 41.399 42.059 0.030 0.000 0.894 291 L HN 0.329 nan 8.230 nan 0.000 0.432 292 Y N -0.008 120.263 120.300 -0.049 0.000 2.151 292 Y HA -0.282 4.269 4.550 0.000 0.000 0.284 292 Y C 2.599 178.383 175.900 -0.193 0.000 1.166 292 Y CA 0.467 58.510 58.100 -0.094 0.000 1.163 292 Y CB -0.512 37.908 38.460 -0.066 0.000 0.974 292 Y HN 0.272 nan 8.280 nan 0.000 0.511 293 G N -0.031 108.778 108.800 0.014 0.000 2.440 293 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 293 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 293 G C 1.522 176.302 174.900 -0.200 0.000 1.154 293 G CA 1.130 46.167 45.100 -0.104 0.000 0.767 293 G HN 0.174 nan 8.290 nan 0.000 0.552 294 K N 0.689 120.993 120.400 -0.159 0.000 2.209 294 K HA 0.032 4.352 4.320 0.000 0.000 0.204 294 K C 2.218 178.652 176.600 -0.277 0.000 1.048 294 K CA 0.652 56.776 56.287 -0.273 0.000 0.940 294 K CB -0.151 32.036 32.500 -0.523 0.000 0.729 294 K HN 0.255 nan 8.250 nan 0.000 0.451 295 R N -1.167 119.204 120.500 -0.215 0.000 2.388 295 R HA 0.163 4.503 4.340 0.000 0.000 0.247 295 R C 0.504 176.657 176.300 -0.245 0.000 0.931 295 R CA 0.534 56.538 56.100 -0.160 0.000 1.082 295 R CB 0.307 30.572 30.300 -0.059 0.000 1.135 295 R HN 0.353 nan 8.270 nan 0.000 0.525 296 G N 1.927 110.457 108.800 -0.450 0.000 2.153 296 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 296 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 296 G C 0.125 174.580 174.900 -0.742 0.000 0.994 296 G CA 0.181 44.846 45.100 -0.725 0.000 0.698 296 G HN 0.287 nan 8.290 nan 0.000 0.521 297 K N 0.319 120.363 120.400 -0.595 0.000 3.001 297 K HA 0.444 4.765 4.320 0.000 0.000 0.257 297 K C 1.159 177.580 176.600 -0.299 0.000 1.290 297 K CA -0.494 55.556 56.287 -0.394 0.000 1.252 297 K CB -0.175 32.077 32.500 -0.414 0.000 1.656 297 K HN 0.534 nan 8.250 nan 0.000 0.351 298 Y N 0.320 120.600 120.300 -0.034 0.000 2.200 298 Y HA -0.230 4.320 4.550 0.000 0.000 0.290 298 Y C 2.357 178.247 175.900 -0.015 0.000 1.137 298 Y CA 0.911 59.004 58.100 -0.013 0.000 1.163 298 Y CB 0.009 38.461 38.460 -0.013 0.000 0.988 298 Y HN 0.231 nan 8.280 nan 0.000 0.518 299 K N 0.677 121.146 120.400 0.114 0.000 2.074 299 K HA -0.266 4.054 4.320 0.000 0.000 0.209 299 K C 1.481 178.090 176.600 0.014 0.000 1.048 299 K CA 2.168 58.484 56.287 0.049 0.000 0.926 299 K CB -0.036 32.475 32.500 0.019 0.000 0.713 299 K HN 0.323 nan 8.250 nan 0.000 0.444 300 E N -0.318 119.854 120.200 -0.046 0.000 2.158 300 E HA -0.033 4.317 4.350 0.000 0.000 0.191 300 E C 1.671 178.324 176.600 0.089 0.000 0.982 300 E CA 0.925 57.284 56.400 -0.069 0.000 0.823 300 E CB -0.007 29.498 29.700 -0.324 0.000 0.766 300 E HN 0.382 nan 8.360 nan 0.000 0.468 301 A N 0.896 123.802 122.820 0.143 0.000 2.015 301 A HA -0.206 4.114 4.320 0.000 0.000 0.219 301 A C 2.077 179.731 177.584 0.117 0.000 1.163 301 A CA 1.424 53.596 52.037 0.226 0.000 0.646 301 A CB -0.383 18.738 19.000 0.202 0.000 0.806 301 A HN 0.271 nan 8.150 nan 0.000 0.448 302 E N 0.069 120.319 120.200 0.084 0.000 2.038 302 E HA -0.180 4.170 4.350 0.000 0.000 0.195 302 E C -0.739 175.879 176.600 0.030 0.000 1.000 302 E CA 1.704 58.130 56.400 0.043 0.000 0.803 302 E CB -0.630 29.097 29.700 0.045 0.000 0.750 302 E HN 0.421 nan 8.360 nan 0.000 0.448 303 P HA -0.156 nan 4.420 nan 0.000 0.216 303 P C 1.243 178.560 177.300 0.029 0.000 1.150 303 P CA 1.246 64.367 63.100 0.034 0.000 0.837 303 P CB -0.073 31.650 31.700 0.040 0.000 0.786 304 L N -1.604 119.646 121.223 0.044 0.000 2.141 304 L HA -0.165 4.175 4.340 0.000 0.000 0.209 304 L C 2.704 179.574 176.870 0.000 0.000 1.094 304 L CA 1.157 56.013 54.840 0.027 0.000 0.763 304 L CB -1.193 40.889 42.059 0.038 0.000 0.908 304 L HN 0.117 nan 8.230 nan 0.000 0.437 305 C N 0.339 119.635 119.300 -0.006 0.000 2.457 305 C HA -0.079 4.381 4.460 0.000 0.000 0.278 305 C C 2.854 177.810 174.990 -0.057 0.000 1.309 305 C CA 0.589 59.583 59.018 -0.040 0.000 1.735 305 C CB -0.481 27.222 27.740 -0.061 0.000 1.992 305 C HN 0.405 nan 8.230 nan 0.000 0.493 306 K N 0.234 120.610 120.400 -0.040 0.000 2.057 306 K HA -0.158 4.162 4.320 0.000 0.000 0.206 306 K C 2.245 178.839 176.600 -0.009 0.000 1.050 306 K CA 1.439 57.713 56.287 -0.022 0.000 0.935 306 K CB -0.250 32.256 32.500 0.011 0.000 0.715 306 K HN 0.391 nan 8.250 nan 0.000 0.439 307 R N 1.312 121.808 120.500 -0.006 0.000 2.075 307 R HA -0.091 4.250 4.340 0.000 0.000 0.232 307 R C 2.089 178.382 176.300 -0.012 0.000 1.126 307 R CA 1.569 57.666 56.100 -0.004 0.000 0.963 307 R CB -0.435 29.866 30.300 0.001 0.000 0.858 307 R HN 0.164 nan 8.270 nan 0.000 0.435 308 A N 0.826 123.635 122.820 -0.019 0.000 1.902 308 A HA -0.144 4.176 4.320 0.000 0.000 0.217 308 A C 2.077 179.644 177.584 -0.029 0.000 1.181 308 A CA 1.523 53.546 52.037 -0.024 0.000 0.623 308 A CB -0.743 18.241 19.000 -0.027 0.000 0.818 308 A HN 0.416 nan 8.150 nan 0.000 0.443 309 L N -0.157 121.046 121.223 -0.033 0.000 2.017 309 L HA -0.156 4.184 4.340 0.000 0.000 0.208 309 L C 2.148 179.002 176.870 -0.026 0.000 1.073 309 L CA 2.633 57.454 54.840 -0.032 0.000 0.745 309 L CB -0.651 41.388 42.059 -0.032 0.000 0.894 309 L HN 0.447 nan 8.230 nan 0.000 0.432 310 E N -0.317 119.873 120.200 -0.016 0.000 2.085 310 E HA -0.228 4.122 4.350 0.000 0.000 0.194 310 E C 2.136 178.719 176.600 -0.029 0.000 0.994 310 E CA 2.063 58.453 56.400 -0.017 0.000 0.801 310 E CB -0.240 29.455 29.700 -0.009 0.000 0.743 310 E HN 0.596 nan 8.360 nan 0.000 0.453 311 I N -0.181 120.372 120.570 -0.029 0.000 2.202 311 I HA -0.227 3.943 4.170 0.000 0.000 0.242 311 I C 2.393 178.478 176.117 -0.052 0.000 1.091 311 I CA 0.795 62.073 61.300 -0.037 0.000 1.368 311 I CB -0.076 37.906 38.000 -0.030 0.000 1.058 311 I HN -0.019 nan 8.210 nan 0.000 0.410 312 R N 1.145 121.615 120.500 -0.049 0.000 2.096 312 R HA -0.160 4.180 4.340 0.000 0.000 0.235 312 R C 2.068 178.328 176.300 -0.067 0.000 1.127 312 R CA 1.513 57.578 56.100 -0.057 0.000 0.968 312 R CB -0.302 29.975 30.300 -0.038 0.000 0.861 312 R HN 0.384 nan 8.270 nan 0.000 0.440 313 E N -0.296 119.866 120.200 -0.064 0.000 2.077 313 E HA -0.185 4.165 4.350 0.000 0.000 0.193 313 E C 1.770 178.322 176.600 -0.080 0.000 0.989 313 E CA 0.891 57.240 56.400 -0.083 0.000 0.800 313 E CB -0.028 29.620 29.700 -0.086 0.000 0.746 313 E HN 0.060 nan 8.360 nan 0.000 0.452 314 K N 0.812 121.172 120.400 -0.066 0.000 2.026 314 K HA -0.116 4.204 4.320 0.000 0.000 0.208 314 K C 2.060 178.618 176.600 -0.070 0.000 1.048 314 K CA 1.026 57.278 56.287 -0.059 0.000 0.929 314 K CB -0.172 32.299 32.500 -0.048 0.000 0.713 314 K HN 0.042 nan 8.250 nan 0.000 0.439 315 V N 0.868 120.731 119.914 -0.084 0.000 2.488 315 V HA -0.127 3.993 4.120 0.000 0.000 0.246 315 V C 2.143 178.159 176.094 -0.130 0.000 1.046 315 V CA 1.203 63.440 62.300 -0.105 0.000 1.053 315 V CB -0.123 31.626 31.823 -0.123 0.000 0.679 315 V HN 0.183 nan 8.190 nan 0.000 0.458 316 L N -0.598 120.536 121.223 -0.148 0.000 2.638 316 L HA 0.585 4.925 4.340 0.000 0.000 0.232 316 L C 0.949 177.752 176.870 -0.111 0.000 1.099 316 L CA 0.628 55.335 54.840 -0.222 0.000 0.883 316 L CB 0.305 42.132 42.059 -0.387 0.000 1.136 316 L HN 0.481 nan 8.230 nan 0.000 0.492 317 G N 0.309 109.065 108.800 -0.072 0.000 2.650 317 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 317 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 317 G C 0.067 174.904 174.900 -0.104 0.000 1.205 317 G CA -0.484 44.587 45.100 -0.049 0.000 0.781 317 G HN -0.025 nan 8.290 nan 0.000 0.648 318 K N -0.302 119.943 120.400 -0.258 0.000 2.218 318 K HA -0.036 4.284 4.320 0.000 0.000 0.205 318 K C 1.221 177.451 176.600 -0.617 0.000 1.046 318 K CA 1.820 57.771 56.287 -0.560 0.000 0.933 318 K CB -0.135 31.767 32.500 -0.997 0.000 0.728 318 K HN 0.471 nan 8.250 nan 0.000 0.454 319 F N -1.195 118.768 119.950 0.022 0.000 2.698 319 F HA 0.123 4.650 4.527 0.000 0.000 0.304 319 F C 0.612 176.424 175.800 0.019 0.000 1.108 319 F CA -0.682 57.318 58.000 0.001 0.000 1.263 319 F CB 0.237 39.233 39.000 -0.007 0.000 1.013 319 F HN 0.005 nan 8.300 nan 0.000 0.532 320 H N 3.043 122.148 119.070 0.059 0.000 2.803 320 H HA 0.055 4.611 4.556 0.000 0.000 0.330 320 H C -1.738 173.592 175.328 0.004 0.000 1.057 320 H CA -1.226 54.841 56.048 0.031 0.000 1.458 320 H CB 1.657 31.420 29.762 0.001 0.000 1.470 320 H HN -0.036 nan 8.280 nan 0.000 0.560 321 P HA -0.171 nan 4.420 nan 0.000 0.218 321 P C 0.789 178.030 177.300 -0.099 0.000 1.146 321 P CA 1.210 64.190 63.100 -0.201 0.000 0.820 321 P CB 0.311 31.881 31.700 -0.217 0.000 0.778 322 D N -1.311 119.082 120.400 -0.011 0.000 2.264 322 D HA -0.072 4.568 4.640 0.000 0.000 0.208 322 D C 1.897 178.227 176.300 0.050 0.000 0.966 322 D CA 0.775 54.831 54.000 0.094 0.000 0.864 322 D CB -0.379 40.559 40.800 0.229 0.000 0.933 322 D HN 0.062 nan 8.370 nan 0.000 0.499 323 V N 1.529 121.464 119.914 0.035 0.000 2.427 323 V HA -0.205 3.915 4.120 0.000 0.000 0.248 323 V C 2.606 178.656 176.094 -0.073 0.000 1.051 323 V CA 1.601 63.889 62.300 -0.020 0.000 1.048 323 V CB -0.732 31.071 31.823 -0.033 0.000 0.666 323 V HN 0.160 nan 8.190 nan 0.000 0.456 324 A N 0.081 122.814 122.820 -0.146 0.000 1.883 324 A HA -0.299 4.021 4.320 0.000 0.000 0.217 324 A C 2.317 179.834 177.584 -0.113 0.000 1.186 324 A CA 2.373 54.237 52.037 -0.288 0.000 0.624 324 A CB -0.520 18.012 19.000 -0.780 0.000 0.822 324 A HN 0.507 nan 8.150 nan 0.000 0.444 325 K N -1.097 119.295 120.400 -0.012 0.000 2.097 325 K HA -0.222 4.098 4.320 0.000 0.000 0.206 325 K C 2.299 178.912 176.600 0.021 0.000 1.049 325 K CA 1.701 58.032 56.287 0.074 0.000 0.933 325 K CB -0.118 32.433 32.500 0.086 0.000 0.717 325 K HN 0.454 nan 8.250 nan 0.000 0.442 326 Q N 0.666 120.457 119.800 -0.015 0.000 2.046 326 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 326 Q C 1.837 177.781 176.000 -0.094 0.000 0.975 326 Q CA 1.502 57.278 55.803 -0.046 0.000 0.836 326 Q CB -0.121 28.590 28.738 -0.044 0.000 0.896 326 Q HN 0.351 nan 8.270 nan 0.000 0.428 327 L N 0.450 121.621 121.223 -0.088 0.000 2.131 327 L HA -0.195 4.145 4.340 0.000 0.000 0.210 327 L C 2.372 179.171 176.870 -0.120 0.000 1.092 327 L CA 1.171 55.944 54.840 -0.110 0.000 0.759 327 L CB -0.572 41.466 42.059 -0.035 0.000 0.903 327 L HN 0.399 nan 8.230 nan 0.000 0.435 328 N N 0.204 118.889 118.700 -0.026 0.000 2.084 328 N HA -0.193 4.547 4.740 0.000 0.000 0.190 328 N C 1.534 177.000 175.510 -0.073 0.000 1.030 328 N CA 1.402 54.471 53.050 0.032 0.000 0.849 328 N CB -0.023 38.569 38.487 0.175 0.000 1.012 328 N HN 0.393 nan 8.380 nan 0.000 0.423 329 N N 1.295 119.954 118.700 -0.069 0.000 2.166 329 N HA -0.127 4.614 4.740 0.000 0.000 0.186 329 N C 1.721 177.130 175.510 -0.167 0.000 1.019 329 N CA 0.351 53.352 53.050 -0.082 0.000 0.856 329 N CB -0.500 37.955 38.487 -0.052 0.000 0.993 329 N HN 0.230 nan 8.380 nan 0.000 0.426 330 L N 1.473 122.524 121.223 -0.287 0.000 2.046 330 L HA -0.020 4.320 4.340 0.000 0.000 0.208 330 L C 2.231 178.850 176.870 -0.420 0.000 1.077 330 L CA 1.358 55.906 54.840 -0.486 0.000 0.747 330 L CB -1.495 39.971 42.059 -0.988 0.000 0.896 330 L HN 0.082 nan 8.230 nan 0.000 0.432 331 A N -0.816 121.763 122.820 -0.401 0.000 1.883 331 A HA -0.231 4.089 4.320 0.000 0.000 0.217 331 A C 2.239 179.626 177.584 -0.327 0.000 1.186 331 A CA 1.769 53.549 52.037 -0.429 0.000 0.624 331 A CB -0.815 17.485 19.000 -1.166 0.000 0.822 331 A HN 0.378 nan 8.150 nan 0.000 0.444 332 L N -1.262 119.808 121.223 -0.256 0.000 2.141 332 L HA -0.066 4.274 4.340 0.000 0.000 0.209 332 L C 2.194 178.980 176.870 -0.140 0.000 1.094 332 L CA 1.195 55.958 54.840 -0.128 0.000 0.763 332 L CB -0.465 41.565 42.059 -0.049 0.000 0.908 332 L HN 0.324 nan 8.230 nan 0.000 0.437 333 L N -1.749 119.403 121.223 -0.117 0.000 2.156 333 L HA -0.160 4.180 4.340 0.000 0.000 0.208 333 L C 2.382 179.204 176.870 -0.080 0.000 1.095 333 L CA 1.321 56.124 54.840 -0.062 0.000 0.770 333 L CB -0.667 41.382 42.059 -0.016 0.000 0.914 333 L HN 0.301 nan 8.230 nan 0.000 0.439 334 C N -1.713 117.544 119.300 -0.071 0.000 2.467 334 C HA -0.085 4.375 4.460 0.000 0.000 0.279 334 C C 2.732 177.684 174.990 -0.063 0.000 1.347 334 C CA 0.383 59.386 59.018 -0.024 0.000 1.748 334 C CB -0.488 27.287 27.740 0.058 0.000 1.977 334 C HN 0.595 nan 8.230 nan 0.000 0.501 335 Q N 1.306 121.046 119.800 -0.100 0.000 2.084 335 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 335 Q C 1.736 177.642 176.000 -0.157 0.000 0.978 335 Q CA 1.414 57.162 55.803 -0.092 0.000 0.844 335 Q CB -0.126 28.574 28.738 -0.062 0.000 0.898 335 Q HN 0.617 nan 8.270 nan 0.000 0.426 336 N N 0.096 118.610 118.700 -0.311 0.000 2.512 336 N HA -0.105 4.636 4.740 0.000 0.000 0.183 336 N C 0.914 176.242 175.510 -0.303 0.000 1.073 336 N CA 0.859 53.602 53.050 -0.511 0.000 0.911 336 N CB 0.164 37.828 38.487 -1.371 0.000 0.964 336 N HN 0.457 nan 8.380 nan 0.000 0.447 337 Q N -0.867 118.840 119.800 -0.155 0.000 2.384 337 Q HA 0.194 4.534 4.340 0.000 0.000 0.207 337 Q C 0.665 176.651 176.000 -0.023 0.000 0.904 337 Q CA 0.234 56.018 55.803 -0.032 0.000 0.933 337 Q CB 0.776 29.520 28.738 0.010 0.000 1.077 337 Q HN 0.301 nan 8.270 nan 0.000 0.522 338 G N 2.033 110.809 108.800 -0.040 0.000 2.137 338 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 338 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 338 G C -0.013 174.882 174.900 -0.008 0.000 1.002 338 G CA -0.129 44.959 45.100 -0.020 0.000 0.702 338 G HN 0.154 nan 8.290 nan 0.000 0.515 339 K N 0.671 121.068 120.400 -0.005 0.000 2.502 339 K HA 0.514 4.835 4.320 0.000 0.000 0.244 339 K C 1.898 178.504 176.600 0.010 0.000 1.249 339 K CA 0.232 56.522 56.287 0.006 0.000 1.193 339 K CB 0.377 32.887 32.500 0.017 0.000 1.674 339 K HN 0.416 nan 8.250 nan 0.000 0.302 340 A N 2.074 124.900 122.820 0.009 0.000 1.948 340 A HA -0.241 4.079 4.320 0.000 0.000 0.220 340 A C 1.887 179.488 177.584 0.027 0.000 1.177 340 A CA 1.549 53.597 52.037 0.018 0.000 0.636 340 A CB -0.114 18.896 19.000 0.018 0.000 0.815 340 A HN 0.622 nan 8.150 nan 0.000 0.449 341 E N -0.715 119.495 120.200 0.018 0.000 2.106 341 E HA -0.170 4.180 4.350 0.000 0.000 0.192 341 E C 2.014 178.614 176.600 0.001 0.000 0.984 341 E CA 1.221 57.630 56.400 0.015 0.000 0.806 341 E CB -0.137 29.559 29.700 -0.007 0.000 0.750 341 E HN 0.750 nan 8.360 nan 0.000 0.458 342 E N 0.320 120.512 120.200 -0.013 0.000 2.112 342 E HA -0.106 4.244 4.350 0.000 0.000 0.190 342 E C 2.220 178.844 176.600 0.039 0.000 0.979 342 E CA 0.570 56.942 56.400 -0.046 0.000 0.814 342 E CB 0.212 29.923 29.700 0.019 0.000 0.762 342 E HN 0.043 nan 8.360 nan 0.000 0.460 343 V N 1.565 121.519 119.914 0.066 0.000 2.255 343 V HA -0.316 3.804 4.120 0.000 0.000 0.247 343 V C 2.295 178.417 176.094 0.046 0.000 1.051 343 V CA 2.094 64.412 62.300 0.030 0.000 1.018 343 V CB -0.531 31.303 31.823 0.018 0.000 0.641 343 V HN 0.286 nan 8.190 nan 0.000 0.445 344 E N -0.810 119.423 120.200 0.056 0.000 2.048 344 E HA -0.325 4.025 4.350 0.000 0.000 0.202 344 E C 2.174 178.816 176.600 0.069 0.000 1.021 344 E CA 2.329 58.766 56.400 0.062 0.000 0.825 344 E CB -0.346 29.414 29.700 0.099 0.000 0.756 344 E HN 0.725 nan 8.360 nan 0.000 0.454 345 Y N -0.310 119.924 120.300 -0.110 0.000 2.128 345 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 345 Y C 1.842 177.642 175.900 -0.166 0.000 1.154 345 Y CA 2.044 60.029 58.100 -0.192 0.000 1.149 345 Y CB -0.428 37.811 38.460 -0.369 0.000 0.976 345 Y HN 0.176 nan 8.280 nan 0.000 0.505 346 Y N -1.867 118.435 120.300 0.004 0.000 2.220 346 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 346 Y C 2.343 178.169 175.900 -0.124 0.000 1.129 346 Y CA 1.511 59.540 58.100 -0.119 0.000 1.161 346 Y CB -0.698 37.700 38.460 -0.103 0.000 0.997 346 Y HN 0.118 nan 8.280 nan 0.000 0.522 347 Y N -0.075 120.273 120.300 0.080 0.000 2.181 347 Y HA -0.289 4.261 4.550 0.000 0.000 0.288 347 Y C 2.574 178.457 175.900 -0.029 0.000 1.146 347 Y CA 0.926 59.035 58.100 0.016 0.000 1.164 347 Y CB -0.171 38.270 38.460 -0.031 0.000 0.982 347 Y HN -0.003 nan 8.280 nan 0.000 0.515 348 R N -0.167 120.384 120.500 0.084 0.000 2.083 348 R HA -0.173 4.167 4.340 0.000 0.000 0.237 348 R C 2.324 178.591 176.300 -0.054 0.000 1.137 348 R CA 1.249 57.347 56.100 -0.003 0.000 0.951 348 R CB -0.231 30.043 30.300 -0.043 0.000 0.851 348 R HN 0.206 nan 8.270 nan 0.000 0.434 349 R N 0.207 120.608 120.500 -0.165 0.000 2.091 349 R HA -0.095 4.245 4.340 0.000 0.000 0.238 349 R C 2.169 178.437 176.300 -0.054 0.000 1.136 349 R CA 1.583 57.588 56.100 -0.159 0.000 0.959 349 R CB -0.587 29.544 30.300 -0.281 0.000 0.856 349 R HN 0.267 nan 8.270 nan 0.000 0.437 350 A N 1.067 123.878 122.820 -0.015 0.000 1.873 350 A HA -0.135 4.185 4.320 0.000 0.000 0.215 350 A C 2.209 179.767 177.584 -0.045 0.000 1.186 350 A CA 0.931 52.926 52.037 -0.069 0.000 0.616 350 A CB -0.604 18.444 19.000 0.079 0.000 0.823 350 A HN 0.212 nan 8.150 nan 0.000 0.442 351 L N 0.285 121.580 121.223 0.120 0.000 2.013 351 L HA -0.247 4.093 4.340 0.000 0.000 0.212 351 L C 2.313 179.236 176.870 0.088 0.000 1.073 351 L CA 2.791 57.726 54.840 0.159 0.000 0.753 351 L CB -0.705 41.412 42.059 0.097 0.000 0.890 351 L HN 0.635 nan 8.230 nan 0.000 0.432 352 E N -0.499 119.723 120.200 0.036 0.000 2.086 352 E HA -0.282 4.068 4.350 0.000 0.000 0.200 352 E C 2.158 178.763 176.600 0.008 0.000 1.012 352 E CA 2.317 58.729 56.400 0.020 0.000 0.812 352 E CB -0.254 29.469 29.700 0.038 0.000 0.743 352 E HN 0.667 nan 8.360 nan 0.000 0.453 353 I N -0.532 120.036 120.570 -0.002 0.000 2.286 353 I HA -0.246 3.924 4.170 0.000 0.000 0.245 353 I C 2.033 178.129 176.117 -0.035 0.000 1.104 353 I CA 1.037 62.319 61.300 -0.029 0.000 1.397 353 I CB -0.455 37.483 38.000 -0.103 0.000 1.072 353 I HN 0.202 nan 8.210 nan 0.000 0.417 354 Y N 0.957 121.273 120.300 0.026 0.000 2.145 354 Y HA -0.206 4.345 4.550 0.000 0.000 0.286 354 Y C 2.713 178.609 175.900 -0.007 0.000 1.145 354 Y CA 0.816 58.920 58.100 0.007 0.000 1.148 354 Y CB -0.292 38.173 38.460 0.008 0.000 0.981 354 Y HN 0.121 nan 8.280 nan 0.000 0.507 355 A N -0.971 121.941 122.820 0.153 0.000 2.168 355 A HA -0.075 4.245 4.320 0.000 0.000 0.215 355 A C 1.854 179.455 177.584 0.029 0.000 1.152 355 A CA 1.893 53.974 52.037 0.073 0.000 0.716 355 A CB -0.625 18.405 19.000 0.050 0.000 0.794 355 A HN 0.410 nan 8.150 nan 0.000 0.465 356 T N -1.861 112.700 114.554 0.012 0.000 3.205 356 T HA 0.083 4.434 4.350 0.000 0.000 0.238 356 T C 1.934 176.621 174.700 -0.021 0.000 0.974 356 T CA 0.071 62.152 62.100 -0.031 0.000 1.246 356 T CB -0.136 68.674 68.868 -0.098 0.000 1.007 356 T HN 0.205 nan 8.240 nan 0.000 0.414 357 R N 0.598 121.089 120.500 -0.015 0.000 2.152 357 R HA 0.123 4.463 4.340 0.000 0.000 0.232 357 R C 0.228 176.536 176.300 0.013 0.000 1.117 357 R CA 0.683 56.779 56.100 -0.006 0.000 0.981 357 R CB -0.571 29.725 30.300 -0.006 0.000 0.870 357 R HN 0.274 nan 8.270 nan 0.000 0.451 358 L N -1.691 119.559 121.223 0.045 0.000 2.298 358 L HA 0.465 4.805 4.340 0.000 0.000 0.268 358 L C 1.025 177.915 176.870 0.034 0.000 1.010 358 L CA -1.016 53.851 54.840 0.045 0.000 0.812 358 L CB -0.038 42.067 42.059 0.077 0.000 1.331 358 L HN 0.000 nan 8.230 nan 0.000 0.450 359 G N 0.483 109.295 108.800 0.020 0.000 2.554 359 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 359 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 359 G C -1.596 173.313 174.900 0.015 0.000 1.259 359 G CA -0.557 44.550 45.100 0.011 0.000 0.843 359 G HN 0.553 nan 8.290 nan 0.000 0.582 360 P HA -0.108 nan 4.420 nan 0.000 0.216 360 P C 0.545 177.850 177.300 0.008 0.000 1.150 360 P CA 1.440 64.548 63.100 0.013 0.000 0.843 360 P CB 0.058 31.765 31.700 0.011 0.000 0.787 361 D N -0.527 119.873 120.400 0.001 0.000 3.179 361 D HA 0.090 4.730 4.640 0.000 0.000 0.267 361 D C -0.205 176.084 176.300 -0.017 0.000 1.348 361 D CA -0.594 53.401 54.000 -0.008 0.000 0.897 361 D CB -0.830 39.964 40.800 -0.010 0.000 1.062 361 D HN 0.048 nan 8.370 nan 0.000 0.494 362 D N 1.071 121.459 120.400 -0.020 0.000 2.210 362 D HA 0.100 4.740 4.640 0.000 0.000 0.249 362 D C -1.258 175.000 176.300 -0.070 0.000 1.062 362 D CA -2.058 51.919 54.000 -0.038 0.000 0.891 362 D CB 2.208 42.991 40.800 -0.028 0.000 1.186 362 D HN -0.111 nan 8.370 nan 0.000 0.432 363 P HA -0.220 nan 4.420 nan 0.000 0.217 363 P C 0.954 178.159 177.300 -0.158 0.000 1.162 363 P CA 1.329 64.371 63.100 -0.096 0.000 0.901 363 P CB 0.166 31.815 31.700 -0.086 0.000 0.793 364 N N -0.499 118.046 118.700 -0.259 0.000 2.205 364 N HA -0.099 4.641 4.740 0.000 0.000 0.186 364 N C 1.780 177.042 175.510 -0.413 0.000 1.015 364 N CA 1.155 53.904 53.050 -0.502 0.000 0.862 364 N CB -0.483 37.389 38.487 -1.025 0.000 0.986 364 N HN 0.074 nan 8.380 nan 0.000 0.429 365 V N 1.808 121.593 119.914 -0.215 0.000 2.261 365 V HA -0.227 3.893 4.120 0.000 0.000 0.246 365 V C 2.578 178.628 176.094 -0.073 0.000 1.047 365 V CA 2.020 64.275 62.300 -0.076 0.000 1.015 365 V CB -0.920 30.894 31.823 -0.015 0.000 0.642 365 V HN 0.300 nan 8.190 nan 0.000 0.446 366 A N -0.505 122.272 122.820 -0.072 0.000 1.930 366 A HA -0.220 4.101 4.320 0.000 0.000 0.217 366 A C 2.219 179.761 177.584 -0.070 0.000 1.175 366 A CA 2.012 54.020 52.037 -0.049 0.000 0.627 366 A CB -0.472 18.512 19.000 -0.027 0.000 0.815 366 A HN 0.474 nan 8.150 nan 0.000 0.443 367 K N -0.418 119.919 120.400 -0.104 0.000 2.032 367 K HA -0.101 4.220 4.320 0.000 0.000 0.209 367 K C 2.059 178.565 176.600 -0.157 0.000 1.048 367 K CA 2.182 58.399 56.287 -0.116 0.000 0.927 367 K CB -0.635 31.785 32.500 -0.133 0.000 0.712 367 K HN 0.504 nan 8.250 nan 0.000 0.441 368 T N 0.570 115.024 114.554 -0.166 0.000 2.867 368 T HA -0.076 4.274 4.350 0.000 0.000 0.268 368 T C 1.586 176.124 174.700 -0.270 0.000 1.057 368 T CA 1.149 63.123 62.100 -0.210 0.000 1.136 368 T CB -0.069 68.798 68.868 -0.002 0.000 0.874 368 T HN 0.203 nan 8.240 nan 0.000 0.466 369 K N 0.951 121.255 120.400 -0.160 0.000 2.097 369 K HA -0.022 4.298 4.320 0.000 0.000 0.205 369 K C 2.265 178.755 176.600 -0.183 0.000 1.050 369 K CA 1.162 57.357 56.287 -0.153 0.000 0.938 369 K CB -0.132 32.319 32.500 -0.083 0.000 0.718 369 K HN 0.184 nan 8.250 nan 0.000 0.442 370 N N 0.856 119.486 118.700 -0.116 0.000 2.120 370 N HA -0.110 4.630 4.740 0.000 0.000 0.188 370 N C 1.417 176.837 175.510 -0.150 0.000 1.024 370 N CA 1.086 54.112 53.050 -0.039 0.000 0.852 370 N CB -0.044 38.458 38.487 0.026 0.000 1.003 370 N HN 0.156 nan 8.380 nan 0.000 0.424 371 N N 0.360 118.880 118.700 -0.300 0.000 2.142 371 N HA -0.115 4.625 4.740 0.000 0.000 0.186 371 N C 1.629 176.805 175.510 -0.558 0.000 1.023 371 N CA 0.541 53.315 53.050 -0.460 0.000 0.852 371 N CB -0.461 37.568 38.487 -0.765 0.000 0.998 371 N HN 0.196 nan 8.380 nan 0.000 0.424 372 L N 1.287 122.121 121.223 -0.649 0.000 2.083 372 L HA -0.004 4.336 4.340 0.000 0.000 0.209 372 L C 2.089 178.596 176.870 -0.605 0.000 1.083 372 L CA 1.304 55.813 54.840 -0.551 0.000 0.752 372 L CB -0.722 41.069 42.059 -0.447 0.000 0.899 372 L HN 0.107 nan 8.230 nan 0.000 0.433 373 A N -2.000 120.585 122.820 -0.392 0.000 1.930 373 A HA -0.168 4.152 4.320 0.000 0.000 0.217 373 A C 2.504 180.017 177.584 -0.118 0.000 1.175 373 A CA 1.694 53.563 52.037 -0.280 0.000 0.627 373 A CB -0.869 17.841 19.000 -0.483 0.000 0.815 373 A HN 0.468 nan 8.150 nan 0.000 0.443 374 S N -1.374 114.273 115.700 -0.089 0.000 2.387 374 S HA -0.173 4.297 4.470 0.000 0.000 0.226 374 S C 2.045 176.632 174.600 -0.022 0.000 1.026 374 S CA 1.204 59.403 58.200 -0.002 0.000 0.972 374 S CB -0.806 62.397 63.200 0.004 0.000 0.814 374 S HN 0.750 nan 8.310 nan 0.000 0.477 375 C N 0.873 120.118 119.300 -0.091 0.000 2.413 375 C HA -0.126 4.334 4.460 0.000 0.000 0.276 375 C C 2.209 177.176 174.990 -0.038 0.000 1.248 375 C CA 1.050 60.023 59.018 -0.076 0.000 1.742 375 C CB -1.780 25.893 27.740 -0.112 0.000 2.017 375 C HN 0.773 nan 8.230 nan 0.000 0.481 376 Y N 0.377 120.642 120.300 -0.058 0.000 2.224 376 Y HA -0.124 4.427 4.550 0.000 0.000 0.289 376 Y C 2.545 178.348 175.900 -0.162 0.000 1.146 376 Y CA 1.126 59.160 58.100 -0.111 0.000 1.182 376 Y CB -0.281 38.097 38.460 -0.136 0.000 0.983 376 Y HN 0.283 nan 8.280 nan 0.000 0.524 377 L N 0.159 121.414 121.223 0.053 0.000 2.083 377 L HA -0.259 4.081 4.340 0.000 0.000 0.209 377 L C 2.116 178.967 176.870 -0.031 0.000 1.083 377 L CA 1.548 56.398 54.840 0.016 0.000 0.752 377 L CB -0.356 41.788 42.059 0.142 0.000 0.899 377 L HN 0.179 nan 8.230 nan 0.000 0.433 378 K N -0.543 119.858 120.400 0.001 0.000 2.288 378 K HA -0.136 4.184 4.320 0.000 0.000 0.201 378 K C 1.781 178.362 176.600 -0.032 0.000 1.048 378 K CA 0.849 57.137 56.287 0.001 0.000 0.956 378 K CB 0.036 32.544 32.500 0.013 0.000 0.746 378 K HN 0.430 nan 8.250 nan 0.000 0.461 379 Q N -0.701 119.064 119.800 -0.059 0.000 2.319 379 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 379 Q C 0.635 176.527 176.000 -0.180 0.000 0.896 379 Q CA 0.365 56.125 55.803 -0.072 0.000 0.942 379 Q CB 1.034 29.765 28.738 -0.013 0.000 1.083 379 Q HN 0.434 nan 8.270 nan 0.000 0.510 380 G N 2.075 110.649 108.800 -0.377 0.000 2.143 380 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 380 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 380 G C 0.041 174.486 174.900 -0.758 0.000 0.991 380 G CA 0.019 44.657 45.100 -0.770 0.000 0.689 380 G HN 0.216 nan 8.290 nan 0.000 0.522 381 K N 0.404 120.505 120.400 -0.499 0.000 2.502 381 K HA 0.359 4.679 4.320 0.000 0.000 0.244 381 K C 1.082 177.504 176.600 -0.297 0.000 1.249 381 K CA -0.453 55.628 56.287 -0.344 0.000 1.193 381 K CB -0.195 32.116 32.500 -0.315 0.000 1.674 381 K HN 0.555 nan 8.250 nan 0.000 0.302 382 Y N 0.185 120.457 120.300 -0.046 0.000 2.242 382 Y HA -0.249 4.302 4.550 0.000 0.000 0.291 382 Y C 2.546 178.400 175.900 -0.077 0.000 1.137 382 Y CA 0.659 58.737 58.100 -0.035 0.000 1.181 382 Y CB 0.116 38.565 38.460 -0.017 0.000 0.989 382 Y HN 0.417 nan 8.280 nan 0.000 0.527 383 Q N 0.717 120.535 119.800 0.031 0.000 2.045 383 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 383 Q C 1.461 177.379 176.000 -0.137 0.000 0.991 383 Q CA 2.312 58.083 55.803 -0.053 0.000 0.851 383 Q CB -0.414 28.280 28.738 -0.073 0.000 0.911 383 Q HN 0.563 nan 8.270 nan 0.000 0.418 384 D N -0.139 120.116 120.400 -0.242 0.000 2.183 384 D HA -0.069 4.571 4.640 0.000 0.000 0.203 384 D C 1.657 177.823 176.300 -0.225 0.000 0.969 384 D CA 1.181 54.958 54.000 -0.372 0.000 0.842 384 D CB -0.150 40.131 40.800 -0.865 0.000 0.957 384 D HN 0.295 nan 8.370 nan 0.000 0.484 385 A N 0.740 123.483 122.820 -0.129 0.000 1.873 385 A HA -0.218 4.102 4.320 0.000 0.000 0.215 385 A C 2.090 179.439 177.584 -0.393 0.000 1.186 385 A CA 1.597 53.520 52.037 -0.190 0.000 0.616 385 A CB -0.666 18.312 19.000 -0.036 0.000 0.823 385 A HN 0.218 nan 8.150 nan 0.000 0.442 386 E N -0.636 119.479 120.200 -0.142 0.000 2.049 386 E HA -0.216 4.134 4.350 0.000 0.000 0.198 386 E C 2.042 178.517 176.600 -0.207 0.000 1.007 386 E CA 2.037 58.376 56.400 -0.102 0.000 0.809 386 E CB -0.249 29.395 29.700 -0.093 0.000 0.749 386 E HN 0.572 nan 8.360 nan 0.000 0.450 387 T N 1.626 116.053 114.554 -0.211 0.000 2.665 387 T HA -0.202 4.148 4.350 0.000 0.000 0.268 387 T C 1.917 176.496 174.700 -0.202 0.000 1.035 387 T CA 1.477 63.450 62.100 -0.211 0.000 1.151 387 T CB -0.292 68.481 68.868 -0.160 0.000 0.862 387 T HN 0.166 nan 8.240 nan 0.000 0.438 388 L N -0.614 120.475 121.223 -0.223 0.000 2.017 388 L HA -0.119 4.221 4.340 0.000 0.000 0.208 388 L C 2.442 179.207 176.870 -0.175 0.000 1.073 388 L CA 1.682 56.395 54.840 -0.212 0.000 0.745 388 L CB -0.666 41.233 42.059 -0.267 0.000 0.894 388 L HN 0.383 nan 8.230 nan 0.000 0.432 389 Y N 0.070 120.306 120.300 -0.107 0.000 2.224 389 Y HA -0.233 4.317 4.550 0.001 0.000 0.289 389 Y C 2.646 178.461 175.900 -0.142 0.000 1.146 389 Y CA 0.832 58.865 58.100 -0.111 0.000 1.182 389 Y CB -0.176 38.205 38.460 -0.132 0.000 0.983 389 Y HN 0.097 nan 8.280 nan 0.000 0.524 390 K N 0.376 120.682 120.400 -0.157 0.000 2.057 390 K HA -0.166 4.154 4.320 0.000 0.000 0.206 390 K C 1.810 178.386 176.600 -0.039 0.000 1.050 390 K CA 1.485 57.529 56.287 -0.405 0.000 0.935 390 K CB -0.164 31.729 32.500 -1.011 0.000 0.715 390 K HN 0.405 nan 8.250 nan 0.000 0.439 391 E N 0.905 121.082 120.200 -0.039 0.000 2.058 391 E HA -0.208 4.142 4.350 0.000 0.000 0.194 391 E C 2.034 178.682 176.600 0.080 0.000 0.997 391 E CA 1.297 57.719 56.400 0.036 0.000 0.801 391 E CB -0.190 29.508 29.700 -0.003 0.000 0.746 391 E HN 0.266 nan 8.360 nan 0.000 0.450 392 I N 0.886 121.498 120.570 0.071 0.000 2.142 392 I HA -0.307 3.863 4.170 0.000 0.000 0.240 392 I C 2.398 178.591 176.117 0.126 0.000 1.078 392 I CA 1.141 62.492 61.300 0.084 0.000 1.343 392 I CB -0.307 37.746 38.000 0.088 0.000 1.046 392 I HN 0.102 nan 8.210 nan 0.000 0.405 393 L N -0.087 121.246 121.223 0.182 0.000 2.046 393 L HA -0.182 4.158 4.340 0.000 0.000 0.208 393 L C 2.665 179.704 176.870 0.282 0.000 1.077 393 L CA 1.532 56.521 54.840 0.249 0.000 0.747 393 L CB -1.051 41.228 42.059 0.366 0.000 0.896 393 L HN 0.263 nan 8.230 nan 0.000 0.432 394 T N -0.821 113.940 114.554 0.345 0.000 2.720 394 T HA -0.241 4.109 4.350 0.000 0.000 0.268 394 T C 1.992 176.812 174.700 0.201 0.000 1.037 394 T CA 1.546 63.826 62.100 0.299 0.000 1.144 394 T CB -0.211 68.867 68.868 0.349 0.000 0.864 394 T HN 0.160 nan 8.240 nan 0.000 0.444 395 R N 1.735 122.324 120.500 0.148 0.000 2.073 395 R HA 0.086 4.426 4.340 0.000 0.000 0.234 395 R C 2.419 178.754 176.300 0.058 0.000 1.134 395 R CA 1.749 57.903 56.100 0.089 0.000 0.952 395 R CB -0.967 29.370 30.300 0.061 0.000 0.850 395 R HN 0.328 nan 8.270 nan 0.000 0.433 396 A N -0.961 121.897 122.820 0.064 0.000 1.972 396 A HA -0.183 4.137 4.320 0.000 0.000 0.219 396 A C 2.073 179.625 177.584 -0.054 0.000 1.169 396 A CA 1.804 53.845 52.037 0.007 0.000 0.635 396 A CB -0.823 18.194 19.000 0.029 0.000 0.810 396 A HN 0.683 nan 8.150 nan 0.000 0.446 397 H N -0.840 118.189 119.070 -0.068 0.000 2.462 397 H HA 0.082 4.638 4.556 0.000 0.000 0.292 397 H C 1.844 177.060 175.328 -0.187 0.000 1.049 397 H CA 1.535 57.504 56.048 -0.130 0.000 1.334 397 H CB 0.139 29.936 29.762 0.058 0.000 1.404 397 H HN 0.558 nan 8.280 nan 0.000 0.544 398 E N -0.209 120.023 120.200 0.052 0.000 2.400 398 E HA -0.061 4.289 4.350 0.000 0.000 0.195 398 E C 1.745 178.310 176.600 -0.058 0.000 1.012 398 E CA -0.074 56.349 56.400 0.038 0.000 0.875 398 E CB 0.288 30.048 29.700 0.100 0.000 0.859 398 E HN 0.355 nan 8.360 nan 0.000 0.498 399 K N 1.192 121.531 120.400 -0.102 0.000 2.148 399 K HA -0.180 4.140 4.320 0.000 0.000 0.204 399 K C 1.772 178.266 176.600 -0.177 0.000 1.050 399 K CA 1.218 57.440 56.287 -0.108 0.000 0.942 399 K CB 0.199 32.646 32.500 -0.088 0.000 0.724 399 K HN -0.019 nan 8.250 nan 0.000 0.446 400 E N -1.468 118.507 120.200 -0.375 0.000 2.389 400 E HA 0.064 4.414 4.350 0.000 0.000 0.199 400 E C 0.654 177.041 176.600 -0.355 0.000 0.978 400 E CA 0.003 56.128 56.400 -0.458 0.000 0.912 400 E CB 0.294 29.619 29.700 -0.626 0.000 0.907 400 E HN 0.187 nan 8.360 nan 0.000 0.494 401 F N -1.073 118.825 119.950 -0.088 0.000 2.393 401 F HA 0.471 4.998 4.527 -0.000 0.000 0.205 401 F C 1.619 177.409 175.800 -0.017 0.000 1.104 401 F CA -0.334 57.624 58.000 -0.070 0.000 1.070 401 F CB -0.441 38.486 39.000 -0.122 0.000 1.368 401 F HN -0.027 nan 8.300 nan 0.000 0.607 402 G N -0.589 108.336 108.800 0.208 0.000 3.054 402 G HA2 0.522 4.482 3.960 0.000 0.000 0.201 402 G HA3 0.522 4.482 3.960 0.000 0.000 0.201 402 G C -0.806 174.226 174.900 0.220 0.000 1.694 402 G CA -0.141 45.129 45.100 0.285 0.000 0.742 402 G HN 0.303 nan 8.290 nan 0.000 0.790 407 D N 0.863 121.255 120.400 -0.013 0.000 2.348 407 D HA 0.029 4.669 4.640 0.000 0.000 0.216 407 D C 0.476 176.773 176.300 -0.004 0.000 0.970 407 D CA 0.750 54.744 54.000 -0.011 0.000 0.889 407 D CB 0.060 40.857 40.800 -0.006 0.000 0.912 407 D HN 0.285 nan 8.370 nan 0.000 0.524 408 N N -0.012 118.699 118.700 0.019 0.000 2.629 408 N HA 0.087 4.827 4.740 0.000 0.000 0.277 408 N C -1.596 173.962 175.510 0.080 0.000 1.188 408 N CA -0.427 52.681 53.050 0.096 0.000 0.835 408 N CB 0.643 39.220 38.487 0.150 0.000 1.420 408 N HN -0.096 nan 8.380 nan 0.000 0.542 409 K N 2.774 123.164 120.400 -0.017 0.000 2.182 409 K HA 0.511 4.831 4.320 0.000 0.000 0.262 409 K C -2.520 173.729 176.600 -0.585 0.000 0.957 409 K CA -1.690 54.390 56.287 -0.345 0.000 0.842 409 K CB 1.758 33.924 32.500 -0.557 0.000 1.099 409 K HN 0.281 nan 8.250 nan 0.000 0.438 410 P HA 0.002 nan 4.420 nan 0.000 0.271 410 P C 0.887 177.901 177.300 -0.477 0.000 1.233 410 P CA -0.416 62.114 63.100 -0.951 0.000 0.789 410 P CB 0.386 31.532 31.700 -0.924 0.000 0.951 411 I N 0.203 120.699 120.570 -0.124 0.000 2.226 411 I HA -0.183 3.987 4.170 0.000 0.000 0.245 411 I C 2.204 178.378 176.117 0.094 0.000 1.100 411 I CA 1.789 63.146 61.300 0.095 0.000 1.374 411 I CB -2.071 36.030 38.000 0.169 0.000 1.057 411 I HN 0.548 nan 8.210 nan 0.000 0.413 412 W N 1.651 123.024 121.300 0.121 0.000 2.392 412 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 412 W C 2.249 178.816 176.519 0.080 0.000 1.225 412 W CA 0.702 58.139 57.345 0.154 0.000 1.233 412 W CB -1.057 28.520 29.460 0.194 0.000 1.122 412 W HN 0.152 nan 8.180 nan 0.000 0.561 413 M N 0.626 119.945 119.600 -0.468 0.000 2.098 413 M HA -0.152 4.328 4.480 0.000 0.000 0.262 413 M C 2.588 178.733 176.300 -0.260 0.000 1.072 413 M CA 1.770 56.772 55.300 -0.497 0.000 1.133 413 M CB -0.737 31.284 32.600 -0.965 0.000 1.344 413 M HN -0.156 nan 8.290 nan 0.000 0.414 414 H N 0.029 118.983 119.070 -0.194 0.000 2.319 414 H HA -0.149 4.407 4.556 0.000 0.000 0.297 414 H C 2.073 177.364 175.328 -0.062 0.000 1.097 414 H CA 1.913 57.899 56.048 -0.103 0.000 1.285 414 H CB -0.657 29.057 29.762 -0.080 0.000 1.368 414 H HN 0.548 nan 8.280 nan 0.000 0.495 415 A N 1.326 124.198 122.820 0.087 0.000 1.859 415 A HA -0.221 4.099 4.320 0.000 0.000 0.217 415 A C 2.322 179.845 177.584 -0.101 0.000 1.198 415 A CA 2.020 54.056 52.037 -0.001 0.000 0.629 415 A CB -0.547 18.464 19.000 0.019 0.000 0.830 415 A HN 0.505 nan 8.150 nan 0.000 0.446 416 E N -0.500 119.647 120.200 -0.089 0.000 2.204 416 E HA -0.155 4.196 4.350 0.000 0.000 0.194 416 E C 1.876 178.442 176.600 -0.058 0.000 0.989 416 E CA 1.009 57.347 56.400 -0.103 0.000 0.824 416 E CB -0.137 29.575 29.700 0.020 0.000 0.756 416 E HN 0.714 nan 8.360 nan 0.000 0.477 417 E N 0.472 120.645 120.200 -0.045 0.000 2.274 417 E HA -0.059 4.291 4.350 0.000 0.000 0.194 417 E C 1.752 178.339 176.600 -0.023 0.000 0.996 417 E CA 0.275 56.652 56.400 -0.039 0.000 0.840 417 E CB 0.133 29.797 29.700 -0.060 0.000 0.772 417 E HN 0.113 nan 8.360 nan 0.000 0.491 418 R N 0.527 121.015 120.500 -0.020 0.000 2.310 418 R HA 0.032 4.372 4.340 0.000 0.000 0.202 418 R C 1.409 177.689 176.300 -0.034 0.000 0.933 418 R CA 0.337 56.429 56.100 -0.013 0.000 1.054 418 R CB 0.303 30.605 30.300 0.004 0.000 0.985 418 R HN 0.205 nan 8.270 nan 0.000 0.489 419 E N 0.099 120.264 120.200 -0.058 0.000 2.244 419 E HA -0.096 4.254 4.350 0.000 0.000 0.196 419 E C 1.500 178.077 176.600 -0.038 0.000 0.939 419 E CA 0.250 56.615 56.400 -0.058 0.000 0.884 419 E CB 0.362 30.006 29.700 -0.094 0.000 0.850 419 E HN 0.148 nan 8.360 nan 0.000 0.481 420 E N 1.601 121.781 120.200 -0.034 0.000 2.118 420 E HA -0.151 4.199 4.350 0.000 0.000 0.195 420 E C 1.771 178.362 176.600 -0.016 0.000 0.992 420 E CA 1.833 58.221 56.400 -0.021 0.000 0.804 420 E CB -0.071 29.618 29.700 -0.019 0.000 0.741 420 E HN 0.109 nan 8.360 nan 0.000 0.458 421 S N -0.406 115.285 115.700 -0.015 0.000 2.575 421 S HA 0.071 4.542 4.470 0.000 0.000 0.215 421 S C 0.547 175.142 174.600 -0.008 0.000 0.966 421 S CA 0.208 58.403 58.200 -0.009 0.000 0.911 421 S CB -0.129 63.068 63.200 -0.006 0.000 0.780 421 S HN 0.308 nan 8.310 nan 0.000 0.514 422 K N 0.939 121.332 120.400 -0.012 0.000 3.619 422 K HA -0.193 4.127 4.320 0.000 0.000 0.275 422 K C -1.566 175.032 176.600 -0.004 0.000 0.993 422 K CA 0.723 57.005 56.287 -0.009 0.000 0.787 422 K CB -1.688 30.808 32.500 -0.007 0.000 1.431 422 K HN 0.558 nan 8.250 nan 0.000 0.451 423 D N 1.315 121.713 120.400 -0.003 0.000 2.443 423 D HA 0.194 4.834 4.640 0.000 0.000 0.221 423 D C 0.870 177.179 176.300 0.015 0.000 1.097 423 D CA -0.336 53.667 54.000 0.005 0.000 0.865 423 D CB 0.905 41.708 40.800 0.006 0.000 1.034 423 D HN 0.270 nan 8.370 nan 0.000 0.511 424 K N 1.640 122.050 120.400 0.018 0.000 2.167 424 K HA 0.025 4.345 4.320 0.000 0.000 0.203 424 K C 1.064 177.684 176.600 0.033 0.000 1.052 424 K CA 0.066 56.372 56.287 0.031 0.000 0.956 424 K CB 0.218 32.732 32.500 0.024 0.000 0.735 424 K HN 0.205 nan 8.250 nan 0.000 0.451 425 R N 2.218 122.729 120.500 0.019 0.000 2.473 425 R HA -0.049 4.291 4.340 0.000 0.000 0.315 425 R C 0.569 176.879 176.300 0.017 0.000 0.972 425 R CA 0.627 56.734 56.100 0.012 0.000 1.047 425 R CB 0.288 30.591 30.300 0.005 0.000 0.932 425 R HN 0.215 nan 8.270 nan 0.000 0.411 426 R N 2.461 122.968 120.500 0.012 0.000 2.013 426 R HA 0.084 4.424 4.340 0.000 0.000 0.198 426 R C -0.287 176.014 176.300 0.002 0.000 1.407 426 R CA 0.314 56.424 56.100 0.017 0.000 1.140 426 R CB 0.312 30.610 30.300 -0.003 0.000 1.011 426 R HN 0.643 nan 8.270 nan 0.000 0.472 441 C N 2.636 121.993 119.300 0.096 0.000 3.424 441 C HA 0.577 5.037 4.460 0.000 0.000 0.577 441 C C 0.738 175.774 174.990 0.076 0.000 1.086 441 C CA 0.695 59.758 59.018 0.074 0.000 1.153 441 C CB -2.294 25.466 27.740 0.032 0.000 1.411 441 C HN 0.330 nan 8.230 nan 0.000 0.636 442 K N 1.700 122.160 120.400 0.101 0.000 2.761 442 K HA 0.200 4.520 4.320 0.000 0.000 0.196 442 K C -0.709 175.905 176.600 0.023 0.000 1.134 442 K CA -0.140 56.194 56.287 0.079 0.000 1.082 442 K CB 1.152 33.742 32.500 0.151 0.000 0.768 442 K HN 0.338 nan 8.250 nan 0.000 0.475 443 V N 1.507 121.436 119.914 0.025 0.000 2.394 443 V HA 0.279 4.399 4.120 0.000 0.000 0.282 443 V C -0.695 175.401 176.094 0.003 0.000 1.031 443 V CA -0.676 61.622 62.300 -0.003 0.000 0.881 443 V CB 1.504 33.342 31.823 0.025 0.000 0.982 443 V HN 0.134 nan 8.190 nan 0.000 0.451 444 D N 2.955 123.347 120.400 -0.013 0.000 2.454 444 D HA 0.642 5.282 4.640 0.000 0.000 0.247 444 D C -0.488 175.806 176.300 -0.010 0.000 1.129 444 D CA 0.206 54.202 54.000 -0.008 0.000 0.877 444 D CB 1.620 42.415 40.800 -0.010 0.000 1.082 444 D HN 0.580 nan 8.370 nan 0.000 0.537 445 S N 2.164 117.861 115.700 -0.004 0.000 2.560 445 S HA 0.331 4.801 4.470 0.000 0.000 0.283 445 S C -2.239 172.359 174.600 -0.004 0.000 1.141 445 S CA -1.061 57.135 58.200 -0.007 0.000 0.902 445 S CB 1.476 64.671 63.200 -0.008 0.000 1.104 445 S HN 0.052 nan 8.310 nan 0.000 0.454 446 P HA -0.014 nan 4.420 nan 0.000 0.218 446 P C 1.283 178.578 177.300 -0.008 0.000 1.149 446 P CA 1.338 64.434 63.100 -0.007 0.000 0.817 446 P CB -0.271 31.423 31.700 -0.009 0.000 0.785 447 T N 0.039 114.587 114.554 -0.010 0.000 2.812 447 T HA -0.047 4.303 4.350 0.000 0.000 0.264 447 T C 2.027 176.727 174.700 0.001 0.000 1.042 447 T CA 0.966 63.060 62.100 -0.010 0.000 1.140 447 T CB -0.905 67.953 68.868 -0.018 0.000 0.870 447 T HN -0.116 nan 8.240 nan 0.000 0.445 448 V N 2.421 122.339 119.914 0.007 0.000 2.407 448 V HA -0.181 3.939 4.120 0.000 0.000 0.248 448 V C 2.506 178.609 176.094 0.015 0.000 1.055 448 V CA 1.436 63.748 62.300 0.022 0.000 1.049 448 V CB -0.682 31.158 31.823 0.029 0.000 0.662 448 V HN 0.406 nan 8.190 nan 0.000 0.455 449 N N 0.303 119.007 118.700 0.007 0.000 2.036 449 N HA -0.166 4.574 4.740 0.000 0.000 0.195 449 N C 1.956 177.455 175.510 -0.019 0.000 1.037 449 N CA 2.174 55.224 53.050 0.001 0.000 0.855 449 N CB -0.799 37.689 38.487 0.001 0.000 1.033 449 N HN 0.456 nan 8.380 nan 0.000 0.423 450 T N 0.301 114.840 114.554 -0.024 0.000 2.665 450 T HA -0.143 4.207 4.350 0.000 0.000 0.268 450 T C 1.854 176.495 174.700 -0.097 0.000 1.035 450 T CA 1.957 64.030 62.100 -0.045 0.000 1.151 450 T CB -0.752 68.101 68.868 -0.026 0.000 0.862 450 T HN 0.352 nan 8.240 nan 0.000 0.438 451 T N 2.422 116.934 114.554 -0.070 0.000 2.684 451 T HA -0.037 4.313 4.350 0.000 0.000 0.267 451 T C 2.005 176.579 174.700 -0.210 0.000 1.036 451 T CA 1.055 63.084 62.100 -0.118 0.000 1.148 451 T CB -0.569 68.318 68.868 0.032 0.000 0.863 451 T HN 0.250 nan 8.240 nan 0.000 0.436 452 L N 0.344 121.519 121.223 -0.080 0.000 2.012 452 L HA -0.105 4.235 4.340 0.000 0.000 0.210 452 L C 2.952 179.770 176.870 -0.088 0.000 1.073 452 L CA 1.426 56.242 54.840 -0.039 0.000 0.748 452 L CB -0.456 41.619 42.059 0.026 0.000 0.891 452 L HN 0.146 nan 8.230 nan 0.000 0.431 453 R N -0.880 119.561 120.500 -0.099 0.000 2.148 453 R HA -0.045 4.295 4.340 0.000 0.000 0.223 453 R C 2.395 178.590 176.300 -0.175 0.000 1.088 453 R CA 1.223 57.269 56.100 -0.091 0.000 0.985 453 R CB -0.322 29.945 30.300 -0.055 0.000 0.880 453 R HN 0.302 nan 8.270 nan 0.000 0.451 454 S N 1.370 116.873 115.700 -0.328 0.000 2.371 454 S HA -0.078 4.392 4.470 0.000 0.000 0.224 454 S C 1.806 176.028 174.600 -0.630 0.000 1.029 454 S CA 0.624 58.515 58.200 -0.516 0.000 0.978 454 S CB -0.112 62.588 63.200 -0.834 0.000 0.833 454 S HN 0.122 nan 8.310 nan 0.000 0.466 455 L N 2.129 122.935 121.223 -0.695 0.000 2.093 455 L HA 0.105 4.445 4.340 0.000 0.000 0.208 455 L C 2.216 178.822 176.870 -0.440 0.000 1.085 455 L CA 1.710 56.240 54.840 -0.517 0.000 0.755 455 L CB -1.249 40.599 42.059 -0.351 0.000 0.904 455 L HN 0.313 nan 8.230 nan 0.000 0.435 456 G N -1.121 107.574 108.800 -0.175 0.000 2.422 456 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 456 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 456 G C 1.597 176.484 174.900 -0.022 0.000 1.146 456 G CA 0.712 45.829 45.100 0.028 0.000 0.769 456 G HN 0.596 nan 8.290 nan 0.000 0.547 457 A N 0.432 123.194 122.820 -0.097 0.000 1.930 457 A HA 0.147 4.468 4.320 0.000 0.000 0.217 457 A C 2.388 179.917 177.584 -0.092 0.000 1.175 457 A CA 1.021 53.014 52.037 -0.074 0.000 0.627 457 A CB -0.314 18.642 19.000 -0.074 0.000 0.815 457 A HN 0.360 nan 8.150 nan 0.000 0.443 458 L N -2.059 119.070 121.223 -0.158 0.000 2.109 458 L HA -0.170 4.171 4.340 0.000 0.000 0.207 458 L C 2.500 179.288 176.870 -0.137 0.000 1.086 458 L CA 1.229 55.964 54.840 -0.174 0.000 0.760 458 L CB -0.537 41.413 42.059 -0.182 0.000 0.910 458 L HN 0.539 nan 8.230 nan 0.000 0.437 459 Y N -0.200 120.073 120.300 -0.044 0.000 2.242 459 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 459 Y C 2.815 178.673 175.900 -0.070 0.000 1.137 459 Y CA 0.555 58.626 58.100 -0.048 0.000 1.181 459 Y CB -0.117 38.320 38.460 -0.038 0.000 0.989 459 Y HN 0.060 nan 8.280 nan 0.000 0.527 460 R N 0.293 120.838 120.500 0.075 0.000 2.083 460 R HA -0.182 4.158 4.340 0.000 0.000 0.237 460 R C 2.290 178.575 176.300 -0.025 0.000 1.137 460 R CA 1.678 57.782 56.100 0.006 0.000 0.951 460 R CB -0.335 29.961 30.300 -0.006 0.000 0.851 460 R HN 0.361 nan 8.270 nan 0.000 0.434 461 R N 0.591 121.052 120.500 -0.065 0.000 2.091 461 R HA -0.180 4.160 4.340 0.000 0.000 0.238 461 R C 2.216 178.463 176.300 -0.088 0.000 1.136 461 R CA 1.532 57.560 56.100 -0.119 0.000 0.959 461 R CB -0.258 29.889 30.300 -0.256 0.000 0.856 461 R HN 0.411 nan 8.270 nan 0.000 0.437 462 Q N -0.829 118.944 119.800 -0.046 0.000 2.436 462 Q HA 0.013 4.353 4.340 0.000 0.000 0.209 462 Q C 1.083 177.085 176.000 0.003 0.000 0.965 462 Q CA 0.752 56.551 55.803 -0.006 0.000 0.910 462 Q CB 0.537 29.313 28.738 0.062 0.000 0.980 462 Q HN 0.654 nan 8.270 nan 0.000 0.491 463 G N 1.153 109.952 108.800 -0.002 0.000 2.194 463 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 463 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 463 G C 0.128 175.014 174.900 -0.023 0.000 0.987 463 G CA -0.083 45.010 45.100 -0.013 0.000 0.635 463 G HN 0.240 nan 8.290 nan 0.000 0.520 464 K N 0.812 121.207 120.400 -0.009 0.000 2.408 464 K HA 0.390 4.710 4.320 0.000 0.000 0.231 464 K C 1.593 178.124 176.600 -0.116 0.000 1.261 464 K CA -0.433 55.815 56.287 -0.066 0.000 1.193 464 K CB 0.175 32.617 32.500 -0.096 0.000 1.431 464 K HN 0.238 nan 8.250 nan 0.000 0.243 465 L N 1.407 122.546 121.223 -0.139 0.000 2.141 465 L HA -0.178 4.162 4.340 0.000 0.000 0.209 465 L C 1.924 178.480 176.870 -0.524 0.000 1.094 465 L CA 1.759 56.441 54.840 -0.264 0.000 0.763 465 L CB 0.014 41.962 42.059 -0.186 0.000 0.908 465 L HN 0.404 nan 8.230 nan 0.000 0.437 466 E N -0.668 119.349 120.200 -0.305 0.000 2.152 466 E HA -0.079 4.271 4.350 0.000 0.000 0.192 466 E C 2.195 178.696 176.600 -0.166 0.000 0.983 466 E CA 1.035 57.315 56.400 -0.200 0.000 0.818 466 E CB -0.339 29.329 29.700 -0.052 0.000 0.758 466 E HN 0.538 nan 8.360 nan 0.000 0.467 467 A N 1.712 124.393 122.820 -0.231 0.000 1.969 467 A HA 0.021 4.342 4.320 0.000 0.000 0.218 467 A C 2.431 179.922 177.584 -0.154 0.000 1.169 467 A CA 1.591 53.444 52.037 -0.308 0.000 0.635 467 A CB -0.421 18.152 19.000 -0.712 0.000 0.810 467 A HN 0.253 nan 8.150 nan 0.000 0.445 468 A N -0.457 122.308 122.820 -0.091 0.000 1.902 468 A HA -0.185 4.135 4.320 0.000 0.000 0.217 468 A C 1.879 179.516 177.584 0.088 0.000 1.181 468 A CA 1.682 53.761 52.037 0.071 0.000 0.623 468 A CB -1.013 17.981 19.000 -0.010 0.000 0.818 468 A HN 0.757 nan 8.150 nan 0.000 0.443 469 H N -0.893 118.204 119.070 0.045 0.000 2.387 469 H HA -0.086 4.470 4.556 0.001 0.000 0.299 469 H C 2.303 177.652 175.328 0.035 0.000 1.090 469 H CA 1.306 57.373 56.048 0.032 0.000 1.332 469 H CB -0.070 29.701 29.762 0.014 0.000 1.386 469 H HN 0.473 nan 8.280 nan 0.000 0.516 470 T N 1.071 115.714 114.554 0.149 0.000 2.684 470 T HA -0.138 4.212 4.350 0.000 0.000 0.267 470 T C 2.108 176.876 174.700 0.114 0.000 1.036 470 T CA 1.101 63.264 62.100 0.105 0.000 1.148 470 T CB -0.222 68.692 68.868 0.077 0.000 0.863 470 T HN 0.230 nan 8.240 nan 0.000 0.436 471 L N 0.378 121.687 121.223 0.143 0.000 2.109 471 L HA 0.017 4.357 4.340 0.000 0.000 0.207 471 L C 2.647 179.579 176.870 0.102 0.000 1.086 471 L CA 1.212 56.138 54.840 0.143 0.000 0.760 471 L CB -0.511 41.661 42.059 0.189 0.000 0.910 471 L HN 0.288 nan 8.230 nan 0.000 0.437 472 E N 0.032 120.296 120.200 0.107 0.000 2.152 472 E HA -0.167 4.183 4.350 0.000 0.000 0.192 472 E C 1.493 178.131 176.600 0.064 0.000 0.983 472 E CA 0.881 57.330 56.400 0.082 0.000 0.818 472 E CB 0.074 29.837 29.700 0.105 0.000 0.758 472 E HN 0.407 nan 8.360 nan 0.000 0.467 473 D N 0.069 120.511 120.400 0.070 0.000 2.234 473 D HA -0.100 4.540 4.640 0.000 0.000 0.205 473 D C 1.826 178.148 176.300 0.037 0.000 0.962 473 D CA 0.453 54.478 54.000 0.041 0.000 0.855 473 D CB -0.359 40.461 40.800 0.034 0.000 0.951 473 D HN 0.151 nan 8.370 nan 0.000 0.500 474 C N 0.756 120.086 119.300 0.051 0.000 2.446 474 C HA 0.049 4.509 4.460 0.000 0.000 0.277 474 C C 2.836 177.852 174.990 0.042 0.000 1.275 474 C CA 1.195 60.242 59.018 0.049 0.000 1.727 474 C CB -0.965 26.816 27.740 0.069 0.000 2.010 474 C HN 0.336 nan 8.230 nan 0.000 0.486 475 A N 0.159 123.004 122.820 0.042 0.000 1.883 475 A HA -0.139 4.181 4.320 0.000 0.000 0.217 475 A C 2.342 179.938 177.584 0.021 0.000 1.186 475 A CA 2.457 54.511 52.037 0.030 0.000 0.624 475 A CB -1.088 17.927 19.000 0.025 0.000 0.822 475 A HN 0.632 nan 8.150 nan 0.000 0.444 476 S N -0.436 115.276 115.700 0.021 0.000 2.383 476 S HA -0.176 4.294 4.470 0.000 0.000 0.229 476 S C 1.945 176.552 174.600 0.011 0.000 1.030 476 S CA 1.518 59.726 58.200 0.013 0.000 1.002 476 S CB -0.315 62.891 63.200 0.010 0.000 0.829 476 S HN 0.597 nan 8.310 nan 0.000 0.467 477 R N 1.111 121.619 120.500 0.014 0.000 2.235 477 R HA 0.144 4.484 4.340 0.000 0.000 0.213 477 R C 0.868 177.176 176.300 0.013 0.000 1.059 477 R CA 0.673 56.781 56.100 0.012 0.000 0.997 477 R CB -0.076 30.233 30.300 0.014 0.000 0.884 477 R HN 0.287 nan 8.270 nan 0.000 0.462 478 N N 0.175 118.884 118.700 0.015 0.000 2.236 478 N HA -0.011 4.729 4.740 0.000 0.000 0.196 478 N C 0.444 175.959 175.510 0.009 0.000 1.114 478 N CA 0.036 53.094 53.050 0.013 0.000 0.859 478 N CB 0.355 38.852 38.487 0.017 0.000 0.982 478 N HN 0.152 nan 8.380 nan 0.000 0.493 479 R N 0.000 120.505 120.500 0.008 0.000 2.786 479 R HA 0.000 4.340 4.340 0.000 0.000 0.208 479 R CA 0.000 56.103 56.100 0.005 0.000 0.921 479 R CB 0.000 30.303 30.300 0.005 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535