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 3e05_1_H DATA FIRST_RESID 211 DATA SEQUENCE LAQYPVIGID DDEFATAKKL ITKQEVRAVT LSKLRLQDDL VMWDIGAGSA DATA SEQUENCE SVSIEASNLM PNGRIFALER NPQYLGFIRD NLKKFVARNV TLVEAFAPEG DATA SEQUENCE LDDLPDPDRV FIGGSGGMLE EIIDAVDRRL KSEGVIVLNA VTLDTLTKAV DATA SEQUENCE EFLEDHGYMV EVACVNVAKT KGXXEYKMFE SHNPVYIITA WKS 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 0.000 176.978 176.870 0.181 0.000 1.165 211 L CA 0.000 54.954 54.840 0.190 0.000 0.813 211 L CB 0.000 42.127 42.059 0.113 0.000 0.961 212 A N -0.284 122.586 122.820 0.084 0.000 2.119 212 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 212 A C 1.657 179.240 177.584 -0.001 0.000 1.152 212 A CA 1.440 53.503 52.037 0.044 0.000 0.708 212 A CB -0.180 18.832 19.000 0.020 0.000 0.805 212 A HN 0.550 nan 8.150 nan 0.000 0.460 213 Q N -1.483 118.272 119.800 -0.076 0.000 2.360 213 Q HA 0.191 4.530 4.340 -0.002 0.000 0.202 213 Q C -0.808 175.003 176.000 -0.315 0.000 0.915 213 Q CA 0.181 55.869 55.803 -0.192 0.000 0.943 213 Q CB -0.062 28.531 28.738 -0.240 0.000 1.064 213 Q HN 0.753 nan 8.270 nan 0.000 0.511 214 Y N 1.184 121.516 120.300 0.054 0.000 2.310 214 Y HA 0.300 4.850 4.550 -0.001 0.000 0.326 214 Y C -1.727 174.200 175.900 0.046 0.000 1.151 214 Y CA -2.863 55.283 58.100 0.078 0.000 1.195 214 Y CB 0.403 38.977 38.460 0.189 0.000 1.210 214 Y HN 0.060 nan 8.280 nan 0.000 0.483 215 P HA -0.035 nan 4.420 nan 0.000 0.271 215 P C 0.751 178.100 177.300 0.081 0.000 1.233 215 P CA -0.063 63.092 63.100 0.092 0.000 0.789 215 P CB 1.190 32.932 31.700 0.070 0.000 0.951 216 V N 1.292 121.235 119.914 0.048 0.000 2.287 216 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 216 V C 1.460 177.564 176.094 0.017 0.000 1.053 216 V CA 2.069 64.388 62.300 0.032 0.000 1.027 216 V CB -0.964 30.869 31.823 0.017 0.000 0.646 216 V HN 0.567 nan 8.190 nan 0.000 0.447 217 I N -4.655 115.923 120.570 0.012 0.000 3.074 217 I HA 0.824 4.993 4.170 -0.002 0.000 0.310 217 I C 0.530 176.656 176.117 0.016 0.000 1.153 217 I CA -0.261 61.038 61.300 -0.001 0.000 0.993 217 I CB 2.007 39.996 38.000 -0.020 0.000 1.237 217 I HN 0.250 nan 8.210 nan 0.000 0.443 218 G N 3.179 111.989 108.800 0.016 0.000 2.130 218 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 218 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 218 G C -0.093 174.848 174.900 0.067 0.000 0.999 218 G CA -0.070 45.051 45.100 0.034 0.000 0.686 218 G HN 0.693 nan 8.290 nan 0.000 0.515 219 I N 1.571 122.191 120.570 0.083 0.000 2.668 219 I HA 0.078 4.247 4.170 -0.002 0.000 0.285 219 I C 0.377 176.596 176.117 0.169 0.000 1.168 219 I CA -0.349 61.013 61.300 0.103 0.000 1.424 219 I CB 0.266 38.239 38.000 -0.045 0.000 1.377 219 I HN 0.024 nan 8.210 nan 0.000 0.560 220 D N 6.128 126.609 120.400 0.134 0.000 2.488 220 D HA -0.057 4.582 4.640 -0.002 0.000 0.238 220 D C 0.951 177.377 176.300 0.211 0.000 1.138 220 D CA 0.084 54.164 54.000 0.134 0.000 0.873 220 D CB 0.625 41.485 40.800 0.100 0.000 1.183 220 D HN 0.423 nan 8.370 nan 0.000 0.458 221 D N 1.414 121.921 120.400 0.178 0.000 2.182 221 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 221 D C 1.014 177.442 176.300 0.213 0.000 0.986 221 D CA 0.958 55.076 54.000 0.197 0.000 0.847 221 D CB 0.044 40.865 40.800 0.036 0.000 0.942 221 D HN 0.399 nan 8.370 nan 0.000 0.467 222 D N 0.668 121.141 120.400 0.121 0.000 2.311 222 D HA -0.109 4.530 4.640 -0.002 0.000 0.212 222 D C 1.651 177.989 176.300 0.064 0.000 0.972 222 D CA 0.568 54.614 54.000 0.076 0.000 0.887 222 D CB -0.026 40.806 40.800 0.053 0.000 0.915 222 D HN 0.287 nan 8.370 nan 0.000 0.497 223 E N -0.542 119.693 120.200 0.057 0.000 2.435 223 E HA 0.003 4.352 4.350 -0.002 0.000 0.195 223 E C 0.204 176.737 176.600 -0.111 0.000 1.029 223 E CA 0.069 56.436 56.400 -0.055 0.000 0.865 223 E CB 0.107 29.753 29.700 -0.090 0.000 0.833 223 E HN 0.303 nan 8.360 nan 0.000 0.510 224 F N 0.785 120.769 119.950 0.056 0.000 2.397 224 F HA 0.416 4.942 4.527 -0.001 0.000 0.331 224 F C 0.751 176.499 175.800 -0.085 0.000 1.090 224 F CA -1.075 56.944 58.000 0.032 0.000 1.065 224 F CB 0.875 39.829 39.000 -0.077 0.000 1.184 224 F HN -0.250 nan 8.300 nan 0.000 0.499 225 A N 2.234 125.105 122.820 0.084 0.000 2.404 225 A HA 0.536 4.855 4.320 -0.002 0.000 0.273 225 A C 0.067 177.263 177.584 -0.647 0.000 1.144 225 A CA 0.128 52.076 52.037 -0.148 0.000 0.806 225 A CB 0.131 19.183 19.000 0.086 0.000 1.080 225 A HN 0.742 nan 8.150 nan 0.000 0.509 226 T N 0.601 114.591 114.554 -0.940 0.000 2.821 226 T HA 0.653 5.002 4.350 -0.002 0.000 0.306 226 T C -0.524 173.711 174.700 -0.775 0.000 1.313 226 T CA 0.277 61.765 62.100 -1.019 0.000 1.012 226 T CB 1.359 69.984 68.868 -0.406 0.000 1.298 226 T HN 1.536 nan 8.240 nan 0.000 0.502 227 A N 2.026 124.625 122.820 -0.370 0.000 2.281 227 A HA 0.762 5.081 4.320 -0.002 0.000 0.329 227 A C -0.165 177.400 177.584 -0.031 0.000 1.122 227 A CA -0.745 51.302 52.037 0.017 0.000 0.850 227 A CB 0.738 19.932 19.000 0.325 0.000 1.207 227 A HN 0.918 nan 8.150 nan 0.000 0.495 228 K N 0.871 121.283 120.400 0.021 0.000 2.472 228 K HA 0.052 4.371 4.320 -0.002 0.000 0.280 228 K C 0.041 176.643 176.600 0.004 0.000 1.028 228 K CA 0.844 57.134 56.287 0.005 0.000 1.045 228 K CB -0.108 32.409 32.500 0.028 0.000 0.902 228 K HN 0.652 nan 8.250 nan 0.000 0.478 229 K N 1.618 121.999 120.400 -0.031 0.000 3.547 229 K HA -0.224 4.095 4.320 -0.002 0.000 0.309 229 K C 0.757 177.328 176.600 -0.049 0.000 1.324 229 K CA 1.079 57.345 56.287 -0.035 0.000 0.988 229 K CB -1.197 31.303 32.500 -0.000 0.000 1.261 229 K HN 0.635 nan 8.250 nan 0.000 0.444 230 L N 1.149 122.323 121.223 -0.082 0.000 2.127 230 L HA 0.245 4.584 4.340 -0.002 0.000 0.203 230 L C 1.071 177.840 176.870 -0.169 0.000 1.080 230 L CA 0.933 55.688 54.840 -0.142 0.000 0.768 230 L CB 0.125 42.033 42.059 -0.252 0.000 0.924 230 L HN 0.290 nan 8.230 nan 0.000 0.444 231 I N 0.731 121.187 120.570 -0.190 0.000 2.692 231 I HA -0.048 4.121 4.170 -0.002 0.000 0.284 231 I C -0.135 175.873 176.117 -0.181 0.000 1.159 231 I CA 0.022 61.185 61.300 -0.228 0.000 1.423 231 I CB 0.714 38.555 38.000 -0.265 0.000 1.380 231 I HN 0.151 nan 8.210 nan 0.000 0.580 232 T N 8.241 122.685 114.554 -0.184 0.000 2.750 232 T HA 0.100 4.449 4.350 -0.002 0.000 0.286 232 T C 0.120 174.706 174.700 -0.189 0.000 0.911 232 T CA -0.352 61.665 62.100 -0.139 0.000 1.130 232 T CB -0.273 68.526 68.868 -0.116 0.000 0.873 232 T HN 0.475 nan 8.240 nan 0.000 0.536 233 K N 2.521 122.829 120.400 -0.153 0.000 2.336 233 K HA 0.029 4.348 4.320 -0.002 0.000 0.262 233 K C 1.677 178.225 176.600 -0.088 0.000 0.992 233 K CA -0.425 55.777 56.287 -0.141 0.000 0.927 233 K CB 0.569 32.958 32.500 -0.187 0.000 0.956 233 K HN 0.591 nan 8.250 nan 0.000 0.495 234 Q N 1.658 121.430 119.800 -0.046 0.000 2.062 234 Q HA -0.292 4.047 4.340 -0.002 0.000 0.209 234 Q C 1.149 177.140 176.000 -0.016 0.000 0.996 234 Q CA 2.202 57.991 55.803 -0.024 0.000 0.859 234 Q CB 0.124 28.877 28.738 0.026 0.000 0.920 234 Q HN 0.549 nan 8.270 nan 0.000 0.415 235 E N -0.347 119.867 120.200 0.024 0.000 2.051 235 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 235 E C 2.036 178.633 176.600 -0.005 0.000 0.991 235 E CA 1.360 57.770 56.400 0.017 0.000 0.799 235 E CB -0.200 29.525 29.700 0.042 0.000 0.748 235 E HN 0.155 nan 8.360 nan 0.000 0.449 236 V N 0.899 120.814 119.914 0.001 0.000 2.515 236 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 236 V C 2.392 178.447 176.094 -0.066 0.000 1.058 236 V CA 1.724 64.012 62.300 -0.020 0.000 1.064 236 V CB -0.402 31.421 31.823 0.000 0.000 0.675 236 V HN 0.202 nan 8.190 nan 0.000 0.461 237 R N 0.222 120.664 120.500 -0.097 0.000 2.083 237 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 237 R C 2.332 178.546 176.300 -0.143 0.000 1.137 237 R CA 1.764 57.767 56.100 -0.161 0.000 0.951 237 R CB -0.447 29.742 30.300 -0.185 0.000 0.851 237 R HN 0.485 nan 8.270 nan 0.000 0.434 238 A N 0.273 123.037 122.820 -0.092 0.000 1.883 238 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 238 A C 2.276 179.817 177.584 -0.071 0.000 1.186 238 A CA 1.858 53.851 52.037 -0.072 0.000 0.624 238 A CB -0.647 18.327 19.000 -0.044 0.000 0.822 238 A HN 0.245 nan 8.150 nan 0.000 0.444 239 V N -0.395 119.483 119.914 -0.059 0.000 2.343 239 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 239 V C 2.700 178.758 176.094 -0.061 0.000 1.051 239 V CA 2.399 64.670 62.300 -0.048 0.000 1.036 239 V CB -1.359 30.446 31.823 -0.030 0.000 0.654 239 V HN 0.603 nan 8.190 nan 0.000 0.451 240 T N 0.615 115.113 114.554 -0.092 0.000 2.708 240 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 240 T C 1.907 176.512 174.700 -0.158 0.000 1.037 240 T CA 1.581 63.602 62.100 -0.132 0.000 1.146 240 T CB -0.326 68.379 68.868 -0.272 0.000 0.865 240 T HN 0.302 nan 8.240 nan 0.000 0.435 241 L N 0.817 121.938 121.223 -0.170 0.000 2.046 241 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 241 L C 2.860 179.676 176.870 -0.090 0.000 1.077 241 L CA 1.146 55.902 54.840 -0.139 0.000 0.747 241 L CB -0.606 41.377 42.059 -0.126 0.000 0.896 241 L HN 0.264 nan 8.230 nan 0.000 0.432 242 S N -0.404 115.250 115.700 -0.076 0.000 2.368 242 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 242 S C 2.109 176.671 174.600 -0.063 0.000 1.030 242 S CA 1.178 59.340 58.200 -0.062 0.000 0.999 242 S CB -0.020 63.148 63.200 -0.053 0.000 0.844 242 S HN 0.234 nan 8.310 nan 0.000 0.459 243 K N 1.066 121.434 120.400 -0.053 0.000 2.211 243 K HA 0.109 4.428 4.320 -0.002 0.000 0.203 243 K C 1.918 178.494 176.600 -0.039 0.000 1.050 243 K CA 0.635 56.898 56.287 -0.041 0.000 0.945 243 K CB -0.709 31.793 32.500 0.004 0.000 0.732 243 K HN 0.431 nan 8.250 nan 0.000 0.451 244 L N 0.215 121.416 121.223 -0.037 0.000 2.456 244 L HA -0.019 4.320 4.340 -0.002 0.000 0.224 244 L C 0.366 177.213 176.870 -0.040 0.000 1.148 244 L CA 0.253 55.079 54.840 -0.022 0.000 0.825 244 L CB -0.307 41.734 42.059 -0.029 0.000 0.937 244 L HN 0.176 nan 8.230 nan 0.000 0.450 245 R N 0.397 120.860 120.500 -0.062 0.000 3.251 245 R HA -0.172 4.167 4.340 -0.002 0.000 0.249 245 R C -0.515 175.755 176.300 -0.050 0.000 0.949 245 R CA 0.111 56.169 56.100 -0.071 0.000 0.645 245 R CB -1.673 28.565 30.300 -0.103 0.000 1.065 245 R HN 0.271 nan 8.270 nan 0.000 0.452 246 L N 1.203 122.402 121.223 -0.041 0.000 2.439 246 L HA 0.151 4.490 4.340 -0.002 0.000 0.269 246 L C 1.039 177.894 176.870 -0.025 0.000 1.179 246 L CA 0.347 55.169 54.840 -0.029 0.000 0.828 246 L CB 0.735 42.778 42.059 -0.028 0.000 1.106 246 L HN 0.360 nan 8.230 nan 0.000 0.467 247 Q N 0.502 120.292 119.800 -0.017 0.000 2.501 247 Q HA 0.388 4.728 4.340 -0.002 0.000 0.288 247 Q C -1.492 174.506 176.000 -0.004 0.000 1.051 247 Q CA -1.059 54.737 55.803 -0.012 0.000 0.788 247 Q CB 1.980 30.710 28.738 -0.014 0.000 1.469 247 Q HN 0.365 nan 8.270 nan 0.000 0.416 248 D N 0.420 120.819 120.400 -0.001 0.000 2.378 248 D HA 0.015 4.654 4.640 -0.002 0.000 0.238 248 D C -0.044 176.262 176.300 0.010 0.000 1.180 248 D CA 1.039 55.041 54.000 0.004 0.000 0.895 248 D CB 0.363 41.166 40.800 0.004 0.000 1.192 248 D HN 0.667 nan 8.370 nan 0.000 0.438 249 D N -0.421 119.988 120.400 0.016 0.000 3.077 249 D HA -0.204 4.435 4.640 -0.002 0.000 0.212 249 D C -0.066 176.253 176.300 0.032 0.000 1.125 249 D CA 0.465 54.480 54.000 0.024 0.000 0.970 249 D CB -1.187 39.625 40.800 0.021 0.000 1.110 249 D HN 0.321 nan 8.370 nan 0.000 0.419 250 L N 0.690 121.931 121.223 0.030 0.000 2.379 250 L HA 0.419 4.758 4.340 -0.002 0.000 0.269 250 L C 0.843 177.751 176.870 0.064 0.000 1.084 250 L CA -0.751 54.109 54.840 0.033 0.000 0.802 250 L CB 1.549 43.618 42.059 0.016 0.000 1.175 250 L HN -0.267 nan 8.230 nan 0.000 0.448 251 V N 3.143 123.099 119.914 0.069 0.000 2.407 251 V HA 0.340 4.459 4.120 -0.002 0.000 0.278 251 V C 0.060 176.202 176.094 0.080 0.000 1.037 251 V CA -0.224 62.160 62.300 0.139 0.000 0.900 251 V CB 1.386 33.301 31.823 0.152 0.000 0.983 251 V HN 0.696 nan 8.190 nan 0.000 0.459 252 M N 5.438 125.152 119.600 0.190 0.000 2.465 252 M HA 0.589 5.068 4.480 -0.002 0.000 0.316 252 M C -1.981 174.578 176.300 0.432 0.000 1.121 252 M CA -0.376 55.026 55.300 0.170 0.000 0.934 252 M CB 2.007 34.691 32.600 0.139 0.000 1.692 252 M HN 0.581 nan 8.290 nan 0.000 0.444 253 W N 2.428 123.835 121.300 0.178 0.000 2.573 253 W HA 0.391 5.050 4.660 -0.002 0.000 0.326 253 W C -0.769 175.851 176.519 0.168 0.000 1.049 253 W CA -0.725 56.729 57.345 0.182 0.000 1.220 253 W CB 0.998 30.525 29.460 0.112 0.000 1.373 253 W HN 0.535 nan 8.180 nan 0.000 0.507 254 D N 3.079 123.713 120.400 0.391 0.000 2.479 254 D HA 0.302 4.941 4.640 -0.002 0.000 0.247 254 D C -0.454 175.975 176.300 0.214 0.000 1.119 254 D CA -0.227 53.964 54.000 0.318 0.000 0.922 254 D CB 0.063 41.028 40.800 0.274 0.000 1.014 254 D HN 0.229 nan 8.370 nan 0.000 0.510 255 I N 2.184 122.849 120.570 0.159 0.000 2.452 255 I HA 0.262 4.431 4.170 -0.002 0.000 0.287 255 I C 1.349 177.475 176.117 0.014 0.000 1.079 255 I CA 0.013 61.355 61.300 0.070 0.000 1.387 255 I CB 0.946 38.982 38.000 0.060 0.000 1.404 255 I HN 0.622 nan 8.210 nan 0.000 0.522 256 G N 4.725 113.548 108.800 0.039 0.000 2.401 256 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.283 256 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.283 256 G C 0.829 175.774 174.900 0.075 0.000 1.117 256 G CA 0.035 45.165 45.100 0.050 0.000 1.051 256 G HN 0.915 nan 8.290 nan 0.000 0.510 257 A N -0.482 122.400 122.820 0.104 0.000 2.019 257 A HA 0.430 4.750 4.320 -0.002 0.000 0.219 257 A C 3.071 180.697 177.584 0.071 0.000 1.164 257 A CA 2.346 54.453 52.037 0.116 0.000 0.644 257 A CB -0.491 18.580 19.000 0.117 0.000 0.805 257 A HN 2.794 nan 8.150 nan 0.000 0.449 258 G N -1.342 107.489 108.800 0.052 0.000 2.595 258 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.297 258 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.297 258 G C 1.089 175.959 174.900 -0.049 0.000 1.181 258 G CA 0.704 45.737 45.100 -0.110 0.000 0.963 258 G HN 0.876 nan 8.290 nan 0.000 0.541 259 S N 1.621 117.268 115.700 -0.089 0.000 2.575 259 S HA 0.469 4.938 4.470 -0.002 0.000 0.215 259 S C 1.626 176.235 174.600 0.016 0.000 0.966 259 S CA 1.502 59.695 58.200 -0.012 0.000 0.911 259 S CB 0.171 63.278 63.200 -0.156 0.000 0.780 259 S HN 2.388 nan 8.310 nan 0.000 0.514 260 A N 1.373 124.188 122.820 -0.009 0.000 2.847 260 A HA -0.254 4.065 4.320 -0.002 0.000 0.263 260 A C 1.828 179.362 177.584 -0.084 0.000 1.391 260 A CA 1.104 53.145 52.037 0.006 0.000 0.866 260 A CB -2.684 16.361 19.000 0.076 0.000 1.057 260 A HN 0.848 nan 8.150 nan 0.000 0.673 261 S N -1.303 114.214 115.700 -0.305 0.000 2.382 261 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 261 S C 1.698 176.091 174.600 -0.344 0.000 1.027 261 S CA 1.608 59.446 58.200 -0.604 0.000 0.991 261 S CB -0.677 61.749 63.200 -1.291 0.000 0.823 261 S HN 1.102 nan 8.310 nan 0.000 0.469 262 V N 1.808 121.559 119.914 -0.271 0.000 2.358 262 V HA -0.112 4.007 4.120 -0.002 0.000 0.246 262 V C 2.917 178.919 176.094 -0.154 0.000 1.047 262 V CA 2.013 64.153 62.300 -0.267 0.000 1.035 262 V CB -1.226 30.344 31.823 -0.422 0.000 0.658 262 V HN 0.543 nan 8.190 nan 0.000 0.452 263 S N -0.272 115.388 115.700 -0.067 0.000 2.382 263 S HA -0.108 4.362 4.470 -0.002 0.000 0.228 263 S C 1.865 176.453 174.600 -0.021 0.000 1.027 263 S CA 1.578 59.772 58.200 -0.009 0.000 0.991 263 S CB -0.312 62.912 63.200 0.039 0.000 0.823 263 S HN 0.490 nan 8.310 nan 0.000 0.469 264 I N 1.267 121.817 120.570 -0.033 0.000 2.233 264 I HA -0.139 4.030 4.170 -0.002 0.000 0.243 264 I C 2.389 178.476 176.117 -0.050 0.000 1.093 264 I CA 1.157 62.441 61.300 -0.026 0.000 1.380 264 I CB -0.253 37.733 38.000 -0.023 0.000 1.067 264 I HN 0.293 nan 8.210 nan 0.000 0.413 265 E N 0.831 120.987 120.200 -0.074 0.000 2.208 265 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 265 E C 2.280 178.846 176.600 -0.056 0.000 0.988 265 E CA 1.026 57.386 56.400 -0.066 0.000 0.828 265 E CB -0.121 29.532 29.700 -0.080 0.000 0.763 265 E HN 0.494 nan 8.360 nan 0.000 0.478 266 A N 1.746 124.528 122.820 -0.063 0.000 1.933 266 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 266 A C 2.383 179.955 177.584 -0.021 0.000 1.175 266 A CA 1.770 53.780 52.037 -0.045 0.000 0.628 266 A CB -0.550 18.425 19.000 -0.041 0.000 0.814 266 A HN 0.328 nan 8.150 nan 0.000 0.444 267 S N 0.936 116.628 115.700 -0.015 0.000 2.368 267 S HA -0.219 4.250 4.470 -0.002 0.000 0.225 267 S C 1.667 176.269 174.600 0.003 0.000 1.030 267 S CA 1.488 59.686 58.200 -0.003 0.000 0.999 267 S CB -0.739 62.464 63.200 0.004 0.000 0.844 267 S HN 0.557 nan 8.310 nan 0.000 0.459 268 N N 2.327 121.030 118.700 0.004 0.000 2.149 268 N HA 0.040 4.779 4.740 -0.002 0.000 0.188 268 N C 1.658 177.169 175.510 0.002 0.000 1.019 268 N CA 1.417 54.473 53.050 0.010 0.000 0.857 268 N CB -0.694 37.800 38.487 0.012 0.000 0.997 268 N HN 0.466 nan 8.380 nan 0.000 0.426 269 L N -0.750 120.468 121.223 -0.008 0.000 2.341 269 L HA 0.153 4.492 4.340 -0.002 0.000 0.214 269 L C 0.548 177.413 176.870 -0.007 0.000 1.115 269 L CA 0.604 55.437 54.840 -0.012 0.000 0.820 269 L CB -0.057 41.988 42.059 -0.023 0.000 0.944 269 L HN 0.062 nan 8.230 nan 0.000 0.452 270 M N 0.593 120.191 119.600 -0.004 0.000 2.389 270 M HA 0.217 4.697 4.480 -0.002 0.000 0.206 270 M C -1.847 174.455 176.300 0.004 0.000 0.976 270 M CA -1.270 54.031 55.300 0.001 0.000 0.648 270 M CB 1.611 34.214 32.600 0.004 0.000 1.474 270 M HN -0.230 nan 8.290 nan 0.000 0.398 271 P HA -0.101 nan 4.420 nan 0.000 0.218 271 P C 0.412 177.717 177.300 0.007 0.000 1.149 271 P CA 1.470 64.575 63.100 0.008 0.000 0.817 271 P CB 0.175 31.881 31.700 0.010 0.000 0.785 272 N N -0.491 118.214 118.700 0.009 0.000 2.280 272 N HA 0.072 4.811 4.740 -0.002 0.000 0.192 272 N C 1.191 176.712 175.510 0.017 0.000 1.109 272 N CA 0.190 53.248 53.050 0.013 0.000 0.855 272 N CB 0.446 38.941 38.487 0.014 0.000 0.974 272 N HN 0.131 nan 8.380 nan 0.000 0.482 273 G N 0.462 109.271 108.800 0.016 0.000 2.562 273 G HA2 0.401 4.360 3.960 -0.002 0.000 0.275 273 G HA3 0.401 4.360 3.960 -0.002 0.000 0.275 273 G C -0.177 174.734 174.900 0.018 0.000 1.196 273 G CA -0.408 44.707 45.100 0.026 0.000 0.908 273 G HN 0.093 nan 8.290 nan 0.000 0.524 274 R N -0.450 120.078 120.500 0.046 0.000 2.494 274 R HA 0.491 4.830 4.340 -0.002 0.000 0.305 274 R C -0.999 175.303 176.300 0.004 0.000 0.959 274 R CA -0.551 55.544 56.100 -0.009 0.000 0.864 274 R CB 1.987 32.330 30.300 0.073 0.000 1.159 274 R HN 0.364 nan 8.270 nan 0.000 0.446 275 I N 3.447 123.905 120.570 -0.187 0.000 2.447 275 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 275 I C -0.967 175.015 176.117 -0.226 0.000 1.023 275 I CA -0.546 60.726 61.300 -0.046 0.000 1.083 275 I CB 1.442 39.442 38.000 -0.000 0.000 1.245 275 I HN 0.407 nan 8.210 nan 0.000 0.434 276 F N 5.096 125.160 119.950 0.189 0.000 2.388 276 F HA 0.636 5.163 4.527 -0.001 0.000 0.358 276 F C 0.573 176.435 175.800 0.103 0.000 1.122 276 F CA -0.677 57.395 58.000 0.119 0.000 1.056 276 F CB 1.542 40.586 39.000 0.074 0.000 1.155 276 F HN 0.430 nan 8.300 nan 0.000 0.461 277 A N 5.159 128.081 122.820 0.171 0.000 2.252 277 A HA 0.719 5.038 4.320 -0.002 0.000 0.309 277 A C -0.931 176.718 177.584 0.108 0.000 1.285 277 A CA -0.484 51.637 52.037 0.140 0.000 0.900 277 A CB 0.228 19.290 19.000 0.103 0.000 1.157 277 A HN 0.707 nan 8.150 nan 0.000 0.536 278 L N 2.226 123.503 121.223 0.090 0.000 2.296 278 L HA 0.700 5.039 4.340 -0.002 0.000 0.286 278 L C 0.016 176.921 176.870 0.058 0.000 1.023 278 L CA 0.093 54.958 54.840 0.041 0.000 0.812 278 L CB 1.638 43.686 42.059 -0.019 0.000 1.223 278 L HN 0.831 nan 8.230 nan 0.000 0.421 279 E N 1.814 122.047 120.200 0.055 0.000 2.372 279 E HA 0.754 5.103 4.350 -0.002 0.000 0.279 279 E C -0.210 176.418 176.600 0.046 0.000 0.946 279 E CA -0.138 56.309 56.400 0.079 0.000 0.769 279 E CB 1.485 31.262 29.700 0.127 0.000 1.230 279 E HN 0.291 nan 8.360 nan 0.000 0.442 280 R N 2.850 123.372 120.500 0.037 0.000 2.383 280 R HA 0.236 4.575 4.340 -0.002 0.000 0.205 280 R C 0.696 176.969 176.300 -0.045 0.000 0.875 280 R CA 0.613 56.708 56.100 -0.007 0.000 1.039 280 R CB -0.764 nan 30.300 nan 0.000 1.267 280 R HN 0.508 nan 8.270 nan 0.000 0.635 281 N N 2.372 121.027 118.700 -0.075 0.000 2.440 281 N HA 0.024 4.763 4.740 -0.002 0.000 0.265 281 N C -1.658 173.745 175.510 -0.179 0.000 1.239 281 N CA -1.875 51.039 53.050 -0.227 0.000 0.909 281 N CB 1.807 39.944 38.487 -0.583 0.000 1.066 281 N HN 0.089 nan 8.380 nan 0.000 0.474 282 P HA -0.224 nan 4.420 nan 0.000 0.216 282 P C 1.122 178.318 177.300 -0.173 0.000 1.153 282 P CA 1.377 64.397 63.100 -0.133 0.000 0.858 282 P CB 0.303 31.931 31.700 -0.120 0.000 0.789 283 Q N -1.264 118.376 119.800 -0.267 0.000 2.119 283 Q HA -0.181 4.158 4.340 -0.002 0.000 0.201 283 Q C 2.110 177.834 176.000 -0.461 0.000 0.972 283 Q CA 1.340 56.916 55.803 -0.379 0.000 0.847 283 Q CB -0.308 28.206 28.738 -0.374 0.000 0.903 283 Q HN 0.180 nan 8.270 nan 0.000 0.433 284 Y N 0.490 120.598 120.300 -0.319 0.000 2.314 284 Y HA -0.112 4.437 4.550 -0.001 0.000 0.293 284 Y C 2.117 177.991 175.900 -0.044 0.000 1.129 284 Y CA 0.425 58.452 58.100 -0.122 0.000 1.201 284 Y CB -0.643 37.850 38.460 0.054 0.000 0.999 284 Y HN 0.125 nan 8.280 nan 0.000 0.541 285 L N -0.780 120.492 121.223 0.082 0.000 2.079 285 L HA -0.188 4.152 4.340 -0.002 0.000 0.210 285 L C 2.602 179.495 176.870 0.039 0.000 1.081 285 L CA 1.422 56.296 54.840 0.056 0.000 0.752 285 L CB -0.994 41.071 42.059 0.011 0.000 0.896 285 L HN 0.277 nan 8.230 nan 0.000 0.433 286 G N -0.586 108.186 108.800 -0.048 0.000 2.402 286 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 286 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 286 G C 1.299 176.257 174.900 0.096 0.000 1.162 286 G CA 0.248 45.325 45.100 -0.039 0.000 0.777 286 G HN 0.139 nan 8.290 nan 0.000 0.539 287 F N 1.109 121.126 119.950 0.113 0.000 2.095 287 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 287 F C 2.647 178.513 175.800 0.109 0.000 1.104 287 F CA 0.184 58.250 58.000 0.109 0.000 1.232 287 F CB -0.860 38.203 39.000 0.106 0.000 0.987 287 F HN 0.077 nan 8.300 nan 0.000 0.475 288 I N -0.410 120.341 120.570 0.302 0.000 2.179 288 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 288 I C 2.607 178.822 176.117 0.162 0.000 1.088 288 I CA 1.275 62.699 61.300 0.207 0.000 1.357 288 I CB -0.441 37.655 38.000 0.160 0.000 1.051 288 I HN 0.030 nan 8.210 nan 0.000 0.409 289 R N 0.606 121.183 120.500 0.129 0.000 2.091 289 R HA -0.196 4.143 4.340 -0.002 0.000 0.238 289 R C 1.915 178.272 176.300 0.095 0.000 1.136 289 R CA 1.899 58.055 56.100 0.093 0.000 0.959 289 R CB -0.405 29.934 30.300 0.065 0.000 0.856 289 R HN 0.364 nan 8.270 nan 0.000 0.437 290 D N -0.017 120.455 120.400 0.120 0.000 2.117 290 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 290 D C 1.545 177.899 176.300 0.090 0.000 0.987 290 D CA 1.036 55.095 54.000 0.099 0.000 0.829 290 D CB -0.296 40.584 40.800 0.134 0.000 0.961 290 D HN 0.138 nan 8.370 nan 0.000 0.460 291 N N 0.143 118.945 118.700 0.170 0.000 2.171 291 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 291 N C 1.993 177.659 175.510 0.260 0.000 1.021 291 N CA 0.357 53.563 53.050 0.261 0.000 0.854 291 N CB -0.286 38.423 38.487 0.372 0.000 0.994 291 N HN 0.222 nan 8.380 nan 0.000 0.426 292 L N 0.900 122.231 121.223 0.180 0.000 2.131 292 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 292 L C 2.409 179.333 176.870 0.091 0.000 1.092 292 L CA 1.067 55.990 54.840 0.138 0.000 0.759 292 L CB -0.262 41.855 42.059 0.097 0.000 0.903 292 L HN 0.188 nan 8.230 nan 0.000 0.435 293 K N 0.855 121.288 120.400 0.055 0.000 2.007 293 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 293 K C 2.247 178.823 176.600 -0.041 0.000 1.047 293 K CA 1.270 57.565 56.287 0.013 0.000 0.937 293 K CB 0.027 32.532 32.500 0.008 0.000 0.718 293 K HN 0.017 nan 8.250 nan 0.000 0.438 294 K N -0.417 119.910 120.400 -0.121 0.000 2.032 294 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 294 K C 1.356 177.692 176.600 -0.439 0.000 1.048 294 K CA 1.699 57.778 56.287 -0.347 0.000 0.927 294 K CB -0.103 32.038 32.500 -0.598 0.000 0.712 294 K HN 0.127 nan 8.250 nan 0.000 0.441 295 F N 0.608 120.499 119.950 -0.099 0.000 2.765 295 F HA 0.125 4.651 4.527 -0.002 0.000 0.302 295 F C 0.124 175.923 175.800 -0.001 0.000 1.111 295 F CA -0.075 57.866 58.000 -0.098 0.000 1.359 295 F CB 0.450 39.341 39.000 -0.182 0.000 1.097 295 F HN -0.245 nan 8.300 nan 0.000 0.577 296 V N 0.382 120.364 119.914 0.114 0.000 5.830 296 V HA -0.303 3.816 4.120 -0.002 0.000 0.274 296 V C 0.562 176.711 176.094 0.092 0.000 0.632 296 V CA 0.281 62.631 62.300 0.083 0.000 0.594 296 V CB -2.656 29.204 31.823 0.062 0.000 0.249 296 V HN 0.372 nan 8.190 nan 0.000 0.697 297 A N 2.245 125.125 122.820 0.099 0.000 3.015 297 A HA 0.547 4.866 4.320 -0.002 0.000 0.293 297 A C 1.390 178.994 177.584 0.034 0.000 1.572 297 A CA -0.458 51.622 52.037 0.071 0.000 1.274 297 A CB 0.014 19.062 19.000 0.081 0.000 1.156 297 A HN 0.478 nan 8.150 nan 0.000 0.562 298 R N 1.446 121.960 120.500 0.023 0.000 2.148 298 R HA -0.087 4.253 4.340 -0.002 0.000 0.223 298 R C 0.808 177.094 176.300 -0.024 0.000 1.088 298 R CA 1.249 57.352 56.100 0.004 0.000 0.985 298 R CB -0.296 30.010 30.300 0.009 0.000 0.880 298 R HN 0.847 nan 8.270 nan 0.000 0.451 299 N N 0.432 119.115 118.700 -0.030 0.000 2.461 299 N HA -0.026 4.713 4.740 -0.002 0.000 0.188 299 N C -0.039 175.400 175.510 -0.118 0.000 1.134 299 N CA 0.098 53.108 53.050 -0.066 0.000 0.878 299 N CB 0.105 38.568 38.487 -0.040 0.000 0.972 299 N HN -0.136 nan 8.380 nan 0.000 0.456 300 V N 1.780 121.642 119.914 -0.086 0.000 2.350 300 V HA 0.279 4.398 4.120 -0.002 0.000 0.276 300 V C 0.163 176.188 176.094 -0.115 0.000 1.028 300 V CA -0.747 61.491 62.300 -0.104 0.000 0.860 300 V CB 0.726 32.535 31.823 -0.024 0.000 0.990 300 V HN 0.301 nan 8.190 nan 0.000 0.453 301 T N 3.418 117.842 114.554 -0.216 0.000 2.767 301 T HA 0.621 4.970 4.350 -0.002 0.000 0.284 301 T C -0.531 174.163 174.700 -0.011 0.000 0.973 301 T CA -0.641 61.388 62.100 -0.120 0.000 0.996 301 T CB 1.502 70.279 68.868 -0.151 0.000 0.927 301 T HN 0.353 nan 8.240 nan 0.000 0.456 302 L N 4.449 125.689 121.223 0.029 0.000 2.360 302 L HA 0.494 4.833 4.340 -0.002 0.000 0.276 302 L C -0.679 176.232 176.870 0.068 0.000 1.121 302 L CA -0.100 54.774 54.840 0.057 0.000 0.845 302 L CB 0.448 42.539 42.059 0.054 0.000 1.143 302 L HN 0.620 nan 8.230 nan 0.000 0.452 303 V N 5.407 125.364 119.914 0.072 0.000 2.384 303 V HA 0.309 4.428 4.120 -0.002 0.000 0.287 303 V C 0.084 176.190 176.094 0.019 0.000 1.020 303 V CA -0.723 61.603 62.300 0.044 0.000 0.850 303 V CB 1.329 33.165 31.823 0.022 0.000 0.987 303 V HN 0.793 nan 8.190 nan 0.000 0.436 304 E N 3.936 124.141 120.200 0.009 0.000 1.941 304 E HA 0.600 4.949 4.350 -0.002 0.000 0.275 304 E C -0.265 176.325 176.600 -0.018 0.000 1.113 304 E CA -0.075 56.325 56.400 0.001 0.000 0.878 304 E CB 0.517 30.217 29.700 -0.000 0.000 1.070 304 E HN 0.893 nan 8.360 nan 0.000 0.399 305 A N 2.954 125.761 122.820 -0.022 0.000 2.610 305 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 305 A C -1.271 176.294 177.584 -0.033 0.000 1.086 305 A CA -0.283 51.730 52.037 -0.040 0.000 0.677 305 A CB 1.068 20.026 19.000 -0.069 0.000 1.278 305 A HN 0.539 nan 8.150 nan 0.000 0.414 306 F N 0.675 120.602 119.950 -0.038 0.000 2.375 306 F HA 0.777 5.303 4.527 -0.002 0.000 0.361 306 F C 0.557 176.330 175.800 -0.046 0.000 1.117 306 F CA -0.885 57.095 58.000 -0.032 0.000 1.037 306 F CB 0.023 39.006 39.000 -0.028 0.000 1.192 306 F HN 1.617 nan 8.300 nan 0.000 0.452 307 A N 5.060 127.852 122.820 -0.048 0.000 2.498 307 A HA 0.552 4.871 4.320 -0.002 0.000 0.239 307 A C -1.094 176.464 177.584 -0.042 0.000 1.068 307 A CA -0.857 51.144 52.037 -0.060 0.000 0.766 307 A CB 0.057 19.026 19.000 -0.051 0.000 1.003 307 A HN 0.628 nan 8.150 nan 0.000 0.497 308 P HA 0.008 nan 4.420 nan 0.000 0.245 308 P C -0.161 177.093 177.300 -0.078 0.000 1.212 308 P CA 0.434 63.501 63.100 -0.055 0.000 0.774 308 P CB 0.004 31.683 31.700 -0.035 0.000 0.999 309 E N 0.213 120.371 120.200 -0.071 0.000 2.360 309 E HA 0.365 4.715 4.350 -0.002 0.000 0.269 309 E C 1.053 177.589 176.600 -0.107 0.000 1.022 309 E CA 0.190 56.544 56.400 -0.076 0.000 0.887 309 E CB -0.176 29.491 29.700 -0.056 0.000 0.990 309 E HN 0.114 nan 8.360 nan 0.000 0.426 310 G N 2.241 110.969 108.800 -0.120 0.000 2.176 310 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 310 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 310 G C 0.618 175.362 174.900 -0.261 0.000 0.979 310 G CA 0.108 45.117 45.100 -0.153 0.000 0.641 310 G HN 0.506 nan 8.290 nan 0.000 0.530 311 L N 0.212 121.259 121.223 -0.294 0.000 2.477 311 L HA 0.173 4.512 4.340 -0.002 0.000 0.220 311 L C 2.106 178.779 176.870 -0.329 0.000 1.106 311 L CA 0.672 55.215 54.840 -0.494 0.000 0.851 311 L CB -0.176 41.620 42.059 -0.438 0.000 0.994 311 L HN 0.092 nan 8.230 nan 0.000 0.462 312 D N 0.447 120.742 120.400 -0.174 0.000 2.178 312 D HA -0.157 4.482 4.640 -0.002 0.000 0.202 312 D C 1.161 177.413 176.300 -0.080 0.000 0.974 312 D CA 1.186 55.135 54.000 -0.085 0.000 0.841 312 D CB 0.123 40.889 40.800 -0.057 0.000 0.953 312 D HN 0.275 nan 8.370 nan 0.000 0.478 313 D N 0.105 120.433 120.400 -0.120 0.000 2.348 313 D HA 0.078 4.718 4.640 -0.002 0.000 0.211 313 D C 0.851 177.067 176.300 -0.140 0.000 0.998 313 D CA 0.030 53.971 54.000 -0.099 0.000 0.873 313 D CB 0.380 41.131 40.800 -0.082 0.000 0.925 313 D HN 0.191 nan 8.370 nan 0.000 0.524 314 L N 2.162 123.240 121.223 -0.242 0.000 2.452 314 L HA 0.198 4.537 4.340 -0.002 0.000 0.267 314 L C -1.781 175.020 176.870 -0.116 0.000 1.188 314 L CA -1.553 53.058 54.840 -0.382 0.000 0.821 314 L CB -0.065 41.589 42.059 -0.675 0.000 1.102 314 L HN -0.138 nan 8.230 nan 0.000 0.470 315 P HA 0.048 nan 4.420 nan 0.000 0.272 315 P C -1.108 176.294 177.300 0.170 0.000 1.223 315 P CA -0.487 62.637 63.100 0.041 0.000 0.784 315 P CB 0.416 32.156 31.700 0.066 0.000 0.923 316 D N 2.737 123.191 120.400 0.090 0.000 2.493 316 D HA 0.077 4.716 4.640 -0.002 0.000 0.240 316 D C -1.879 174.333 176.300 -0.147 0.000 1.142 316 D CA -0.282 53.718 54.000 -0.001 0.000 0.872 316 D CB -0.468 40.326 40.800 -0.010 0.000 1.173 316 D HN 0.294 nan 8.370 nan 0.000 0.467 317 P HA 0.252 nan 4.420 nan 0.000 0.290 317 P C -0.175 176.931 177.300 -0.323 0.000 1.275 317 P CA -0.469 62.267 63.100 -0.607 0.000 0.841 317 P CB 1.651 32.468 31.700 -1.471 0.000 1.042 318 D N 0.978 121.261 120.400 -0.195 0.000 2.277 318 D HA 0.051 4.690 4.640 -0.002 0.000 0.209 318 D C 0.337 176.583 176.300 -0.090 0.000 0.970 318 D CA 0.964 54.904 54.000 -0.100 0.000 0.874 318 D CB 0.556 41.330 40.800 -0.043 0.000 0.982 318 D HN 0.249 nan 8.370 nan 0.000 0.504 319 R N 0.411 120.844 120.500 -0.111 0.000 2.686 319 R HA 0.573 4.912 4.340 -0.002 0.000 0.283 319 R C -0.905 175.349 176.300 -0.077 0.000 0.978 319 R CA -0.806 55.263 56.100 -0.052 0.000 0.897 319 R CB 2.484 32.786 30.300 0.002 0.000 1.192 319 R HN -0.234 nan 8.270 nan 0.000 0.457 320 V N 3.303 123.214 119.914 -0.006 0.000 2.569 320 V HA 0.403 4.522 4.120 -0.002 0.000 0.301 320 V C -1.041 175.159 176.094 0.175 0.000 1.044 320 V CA -0.898 61.444 62.300 0.069 0.000 0.874 320 V CB 1.969 33.794 31.823 0.004 0.000 1.002 320 V HN 0.619 nan 8.190 nan 0.000 0.424 321 F N 6.208 126.202 119.950 0.073 0.000 2.415 321 F HA 0.690 5.216 4.527 -0.001 0.000 0.348 321 F C -0.187 175.658 175.800 0.075 0.000 1.119 321 F CA -1.070 56.964 58.000 0.057 0.000 1.069 321 F CB 1.109 40.136 39.000 0.044 0.000 1.124 321 F HN 0.380 nan 8.300 nan 0.000 0.472 322 I N 6.463 126.650 120.570 -0.638 0.000 2.388 322 I HA 0.269 4.438 4.170 -0.002 0.000 0.281 322 I C 0.962 176.524 176.117 -0.924 0.000 1.046 322 I CA -0.180 60.792 61.300 -0.545 0.000 1.187 322 I CB 1.257 39.116 38.000 -0.236 0.000 1.351 322 I HN 0.879 nan 8.210 nan 0.000 0.472 323 G N 4.061 112.344 108.800 -0.862 0.000 2.744 323 G HA2 0.367 4.326 3.960 -0.002 0.000 0.211 323 G HA3 0.367 4.326 3.960 -0.002 0.000 0.211 323 G C 0.582 175.377 174.900 -0.175 0.000 1.146 323 G CA 0.142 44.919 45.100 -0.538 0.000 0.787 323 G HN 0.663 nan 8.290 nan 0.000 0.534 324 G N -0.920 107.803 108.800 -0.128 0.000 2.734 324 G HA2 0.420 4.379 3.960 -0.002 0.000 0.293 324 G HA3 0.420 4.379 3.960 -0.002 0.000 0.293 324 G C -0.184 174.700 174.900 -0.026 0.000 1.422 324 G CA 0.041 45.122 45.100 -0.031 0.000 1.177 324 G HN -0.050 nan 8.290 nan 0.000 0.565 325 S N 0.491 116.185 115.700 -0.010 0.000 2.506 325 S HA 0.300 4.769 4.470 -0.002 0.000 0.219 325 S C 1.830 176.435 174.600 0.008 0.000 1.031 325 S CA 0.748 58.946 58.200 -0.004 0.000 0.911 325 S CB 0.228 63.429 63.200 0.003 0.000 0.812 325 S HN 2.126 nan 8.310 nan 0.000 0.497 326 G N 1.468 110.279 108.800 0.018 0.000 2.395 326 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.300 326 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.300 326 G C 1.011 175.917 174.900 0.010 0.000 0.998 326 G CA 0.362 45.472 45.100 0.017 0.000 1.046 326 G HN 1.265 nan 8.290 nan 0.000 0.513 327 G N -1.570 107.240 108.800 0.017 0.000 2.184 327 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 327 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 327 G C 0.875 175.783 174.900 0.013 0.000 0.975 327 G CA 1.085 46.196 45.100 0.018 0.000 0.642 327 G HN 0.919 nan 8.290 nan 0.000 0.536 328 M N 0.048 119.652 119.600 0.006 0.000 2.560 328 M HA 0.406 4.885 4.480 -0.002 0.000 0.297 328 M C 1.914 178.208 176.300 -0.011 0.000 1.201 328 M CA -0.362 54.933 55.300 -0.010 0.000 0.973 328 M CB -0.184 32.405 32.600 -0.018 0.000 1.401 328 M HN 0.230 nan 8.290 nan 0.000 0.497 329 L N 1.661 122.900 121.223 0.027 0.000 1.997 329 L HA -0.212 4.127 4.340 -0.002 0.000 0.216 329 L C 2.245 179.117 176.870 0.003 0.000 1.074 329 L CA 2.318 57.197 54.840 0.065 0.000 0.763 329 L CB -0.567 41.592 42.059 0.167 0.000 0.890 329 L HN 0.454 nan 8.230 nan 0.000 0.434 330 E N -1.021 119.091 120.200 -0.147 0.000 2.077 330 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 330 E C 1.934 178.356 176.600 -0.297 0.000 0.989 330 E CA 1.491 57.533 56.400 -0.595 0.000 0.800 330 E CB 0.010 29.141 29.700 -0.948 0.000 0.746 330 E HN 0.611 nan 8.360 nan 0.000 0.452 331 E N 0.486 120.586 120.200 -0.167 0.000 2.072 331 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 331 E C 2.032 178.593 176.600 -0.066 0.000 0.985 331 E CA 1.110 57.451 56.400 -0.099 0.000 0.801 331 E CB -0.096 29.563 29.700 -0.068 0.000 0.750 331 E HN 0.347 nan 8.360 nan 0.000 0.452 332 I N 0.560 121.100 120.570 -0.049 0.000 2.127 332 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 332 I C 2.207 178.307 176.117 -0.029 0.000 1.075 332 I CA 1.170 62.458 61.300 -0.019 0.000 1.334 332 I CB -0.299 37.697 38.000 -0.006 0.000 1.040 332 I HN 0.099 nan 8.210 nan 0.000 0.405 333 I N 0.338 120.873 120.570 -0.059 0.000 2.208 333 I HA -0.355 3.814 4.170 -0.002 0.000 0.245 333 I C 2.379 178.359 176.117 -0.228 0.000 1.097 333 I CA 1.558 62.791 61.300 -0.111 0.000 1.363 333 I CB -0.525 37.453 38.000 -0.036 0.000 1.051 333 I HN 0.370 nan 8.210 nan 0.000 0.413 334 D N 0.873 121.159 120.400 -0.190 0.000 2.144 334 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 334 D C 2.180 178.436 176.300 -0.073 0.000 0.984 334 D CA 1.492 55.397 54.000 -0.159 0.000 0.834 334 D CB 0.298 41.091 40.800 -0.012 0.000 0.955 334 D HN 0.357 nan 8.370 nan 0.000 0.465 335 A N 0.436 123.240 122.820 -0.028 0.000 1.873 335 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 335 A C 2.577 180.209 177.584 0.079 0.000 1.186 335 A CA 1.116 53.173 52.037 0.035 0.000 0.616 335 A CB -0.784 18.244 19.000 0.046 0.000 0.823 335 A HN 0.181 nan 8.150 nan 0.000 0.442 336 V N 0.878 120.837 119.914 0.074 0.000 2.332 336 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 336 V C 2.381 178.476 176.094 0.001 0.000 1.055 336 V CA 2.576 64.919 62.300 0.072 0.000 1.038 336 V CB -0.902 30.944 31.823 0.039 0.000 0.651 336 V HN 0.781 nan 8.190 nan 0.000 0.450 337 D N 0.034 120.409 120.400 -0.041 0.000 2.133 337 D HA -0.228 4.411 4.640 -0.002 0.000 0.195 337 D C 2.330 178.661 176.300 0.052 0.000 0.997 337 D CA 1.608 55.629 54.000 0.036 0.000 0.840 337 D CB -0.145 40.593 40.800 -0.104 0.000 0.947 337 D HN 0.314 nan 8.370 nan 0.000 0.452 338 R N -0.711 119.810 120.500 0.035 0.000 2.115 338 R HA 0.055 4.394 4.340 -0.002 0.000 0.230 338 R C 2.261 178.585 176.300 0.040 0.000 1.111 338 R CA 0.760 56.887 56.100 0.045 0.000 0.976 338 R CB 0.017 30.346 30.300 0.049 0.000 0.870 338 R HN 0.245 nan 8.270 nan 0.000 0.445 339 R N 0.324 120.849 120.500 0.041 0.000 2.156 339 R HA 0.087 4.426 4.340 -0.002 0.000 0.207 339 R C 0.736 176.996 176.300 -0.065 0.000 1.040 339 R CA -0.121 55.994 56.100 0.024 0.000 1.013 339 R CB -0.528 29.845 30.300 0.122 0.000 0.931 339 R HN 0.049 nan 8.270 nan 0.000 0.465 340 L N 3.076 124.252 121.223 -0.079 0.000 2.601 340 L HA -0.050 4.289 4.340 -0.002 0.000 0.277 340 L C 0.093 176.934 176.870 -0.049 0.000 1.219 340 L CA 0.774 55.554 54.840 -0.100 0.000 0.915 340 L CB 0.284 42.339 42.059 -0.006 0.000 1.160 340 L HN -0.068 nan 8.230 nan 0.000 0.494 341 K N 2.826 123.183 120.400 -0.071 0.000 2.180 341 K HA 0.165 4.484 4.320 -0.002 0.000 0.251 341 K C 0.335 176.934 176.600 -0.003 0.000 1.014 341 K CA -0.445 55.822 56.287 -0.034 0.000 0.913 341 K CB 0.564 33.038 32.500 -0.043 0.000 1.008 341 K HN 0.667 nan 8.250 nan 0.000 0.490 342 S N 1.307 117.009 115.700 0.003 0.000 2.552 342 S HA -0.067 4.402 4.470 -0.002 0.000 0.289 342 S C -0.187 174.428 174.600 0.026 0.000 1.304 342 S CA 0.490 58.700 58.200 0.016 0.000 1.063 342 S CB -0.189 63.018 63.200 0.011 0.000 0.848 342 S HN 0.647 nan 8.310 nan 0.000 0.499 343 E N 0.339 120.568 120.200 0.048 0.000 2.722 343 E HA -0.187 4.162 4.350 -0.002 0.000 0.265 343 E C 0.459 177.099 176.600 0.067 0.000 1.081 343 E CA 0.423 56.860 56.400 0.062 0.000 0.781 343 E CB -1.949 27.771 29.700 0.033 0.000 1.372 343 E HN 0.753 nan 8.360 nan 0.000 0.423 344 G N 0.068 108.917 108.800 0.082 0.000 2.569 344 G HA2 0.434 4.393 3.960 -0.002 0.000 0.249 344 G HA3 0.434 4.393 3.960 -0.002 0.000 0.249 344 G C -0.154 174.835 174.900 0.148 0.000 1.216 344 G CA -0.267 44.879 45.100 0.076 0.000 0.845 344 G HN 0.068 nan 8.290 nan 0.000 0.568 345 V N 1.930 121.905 119.914 0.100 0.000 2.577 345 V HA 0.364 4.483 4.120 -0.002 0.000 0.303 345 V C -0.245 175.899 176.094 0.083 0.000 1.042 345 V CA -0.485 61.897 62.300 0.136 0.000 0.872 345 V CB 1.578 33.446 31.823 0.075 0.000 0.998 345 V HN 0.627 nan 8.190 nan 0.000 0.423 346 I N 4.722 125.337 120.570 0.075 0.000 2.377 346 I HA 0.623 4.792 4.170 -0.002 0.000 0.293 346 I C -0.567 175.597 176.117 0.079 0.000 0.987 346 I CA -0.811 60.499 61.300 0.016 0.000 1.185 346 I CB 1.940 39.861 38.000 -0.131 0.000 1.341 346 I HN 0.263 nan 8.210 nan 0.000 0.455 347 V N 7.073 127.068 119.914 0.134 0.000 2.656 347 V HA 0.528 4.647 4.120 -0.002 0.000 0.307 347 V C -0.362 175.836 176.094 0.173 0.000 1.051 347 V CA -0.546 61.878 62.300 0.207 0.000 0.893 347 V CB 2.071 34.070 31.823 0.292 0.000 0.999 347 V HN 0.427 nan 8.190 nan 0.000 0.426 348 L N 3.798 125.084 121.223 0.104 0.000 2.341 348 L HA 0.662 5.001 4.340 -0.002 0.000 0.267 348 L C -0.455 176.481 176.870 0.109 0.000 1.009 348 L CA -0.493 54.324 54.840 -0.039 0.000 0.819 348 L CB 2.097 44.123 42.059 -0.055 0.000 1.323 348 L HN 0.483 nan 8.230 nan 0.000 0.425 349 N N 1.097 119.828 118.700 0.052 0.000 2.372 349 N HA 0.798 5.537 4.740 -0.002 0.000 0.285 349 N C -1.175 174.379 175.510 0.074 0.000 1.008 349 N CA -0.410 52.728 53.050 0.147 0.000 0.880 349 N CB 2.189 40.833 38.487 0.262 0.000 1.239 349 N HN 0.737 nan 8.380 nan 0.000 0.484 350 A N 1.002 123.893 122.820 0.118 0.000 2.386 350 A HA 0.627 4.946 4.320 -0.002 0.000 0.311 350 A C 0.063 177.750 177.584 0.172 0.000 1.068 350 A CA -0.555 51.541 52.037 0.098 0.000 0.743 350 A CB 1.482 20.511 19.000 0.048 0.000 1.258 350 A HN 0.464 nan 8.150 nan 0.000 0.429 351 V N 1.529 121.515 119.914 0.121 0.000 3.548 351 V HA 0.184 4.303 4.120 -0.002 0.000 0.279 351 V C 0.743 176.899 176.094 0.103 0.000 1.446 351 V CA 1.634 64.023 62.300 0.149 0.000 1.023 351 V CB 0.229 32.110 31.823 0.095 0.000 0.820 351 V HN 1.135 nan 8.190 nan 0.000 0.438 352 T N -2.420 112.157 114.554 0.040 0.000 2.895 352 T HA 0.386 4.735 4.350 -0.002 0.000 0.283 352 T C 0.801 175.456 174.700 -0.074 0.000 1.014 352 T CA -0.303 61.795 62.100 -0.002 0.000 1.037 352 T CB 1.876 70.743 68.868 -0.001 0.000 1.006 352 T HN -0.010 nan 8.240 nan 0.000 0.468 353 L N 1.614 122.783 121.223 -0.089 0.000 2.043 353 L HA -0.011 4.328 4.340 -0.002 0.000 0.212 353 L C 2.078 178.871 176.870 -0.128 0.000 1.075 353 L CA 2.135 56.890 54.840 -0.142 0.000 0.752 353 L CB -0.989 41.011 42.059 -0.099 0.000 0.891 353 L HN 0.989 nan 8.230 nan 0.000 0.432 354 D N -2.284 118.068 120.400 -0.081 0.000 2.144 354 D HA -0.157 4.482 4.640 -0.002 0.000 0.200 354 D C 1.922 178.171 176.300 -0.084 0.000 0.978 354 D CA 1.463 55.418 54.000 -0.074 0.000 0.833 354 D CB 0.166 40.943 40.800 -0.039 0.000 0.961 354 D HN 0.334 nan 8.370 nan 0.000 0.470 355 T N 0.336 114.851 114.554 -0.065 0.000 2.737 355 T HA -0.134 4.215 4.350 -0.002 0.000 0.265 355 T C 1.796 176.438 174.700 -0.097 0.000 1.038 355 T CA 0.953 63.020 62.100 -0.055 0.000 1.144 355 T CB -0.408 68.446 68.868 -0.024 0.000 0.866 355 T HN 0.103 nan 8.240 nan 0.000 0.434 356 L N 1.287 122.430 121.223 -0.133 0.000 1.990 356 L HA -0.165 4.174 4.340 -0.002 0.000 0.213 356 L C 2.472 179.233 176.870 -0.182 0.000 1.072 356 L CA 2.045 56.777 54.840 -0.181 0.000 0.755 356 L CB -1.389 40.461 42.059 -0.348 0.000 0.889 356 L HN 0.196 nan 8.230 nan 0.000 0.432 357 T N -0.113 114.326 114.554 -0.192 0.000 2.607 357 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 357 T C 1.915 176.450 174.700 -0.275 0.000 1.049 357 T CA 1.766 63.749 62.100 -0.196 0.000 1.162 357 T CB -0.206 68.563 68.868 -0.166 0.000 0.863 357 T HN 0.229 nan 8.240 nan 0.000 0.424 358 K N 1.187 121.390 120.400 -0.327 0.000 2.097 358 K HA 0.178 4.497 4.320 -0.002 0.000 0.205 358 K C 2.597 178.774 176.600 -0.706 0.000 1.050 358 K CA 1.126 57.015 56.287 -0.663 0.000 0.938 358 K CB -0.789 31.438 32.500 -0.455 0.000 0.718 358 K HN 0.362 nan 8.250 nan 0.000 0.442 359 A N 1.169 123.824 122.820 -0.275 0.000 1.877 359 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 359 A C 2.502 180.019 177.584 -0.111 0.000 1.186 359 A CA 1.725 53.699 52.037 -0.105 0.000 0.620 359 A CB -0.722 18.251 19.000 -0.046 0.000 0.822 359 A HN 0.053 nan 8.150 nan 0.000 0.443 360 V N 0.133 119.965 119.914 -0.137 0.000 2.343 360 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 360 V C 2.529 178.564 176.094 -0.099 0.000 1.051 360 V CA 2.346 64.590 62.300 -0.093 0.000 1.036 360 V CB -0.826 30.946 31.823 -0.084 0.000 0.654 360 V HN 0.793 nan 8.190 nan 0.000 0.451 361 E N 0.056 120.129 120.200 -0.211 0.000 2.038 361 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 361 E C 2.119 178.700 176.600 -0.031 0.000 1.000 361 E CA 1.910 58.191 56.400 -0.198 0.000 0.803 361 E CB -0.181 29.295 29.700 -0.373 0.000 0.750 361 E HN 0.537 nan 8.360 nan 0.000 0.448 362 F N 0.658 120.640 119.950 0.053 0.000 2.234 362 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 362 F C 2.210 178.159 175.800 0.248 0.000 1.087 362 F CA 0.696 58.775 58.000 0.131 0.000 1.340 362 F CB -0.638 38.433 39.000 0.118 0.000 1.031 362 F HN 0.073 nan 8.300 nan 0.000 0.500 363 L N -0.440 120.954 121.223 0.284 0.000 2.109 363 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 363 L C 2.262 179.313 176.870 0.302 0.000 1.086 363 L CA 1.206 56.183 54.840 0.229 0.000 0.760 363 L CB -0.586 41.474 42.059 0.002 0.000 0.910 363 L HN 0.102 nan 8.230 nan 0.000 0.437 364 E N -0.085 120.209 120.200 0.158 0.000 2.152 364 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 364 E C 1.549 178.199 176.600 0.083 0.000 0.983 364 E CA 0.831 57.288 56.400 0.096 0.000 0.818 364 E CB 0.006 29.720 29.700 0.024 0.000 0.758 364 E HN 0.430 nan 8.360 nan 0.000 0.467 365 D N 0.333 120.791 120.400 0.096 0.000 2.149 365 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 365 D C 1.358 177.610 176.300 -0.079 0.000 0.990 365 D CA 1.239 55.237 54.000 -0.004 0.000 0.839 365 D CB -0.230 40.557 40.800 -0.022 0.000 0.948 365 D HN 0.330 nan 8.370 nan 0.000 0.460 366 H N -1.319 117.838 119.070 0.144 0.000 2.547 366 H HA 0.294 4.849 4.556 -0.002 0.000 0.266 366 H C 1.338 176.656 175.328 -0.017 0.000 0.988 366 H CA 0.713 56.841 56.048 0.132 0.000 1.147 366 H CB 0.456 30.404 29.762 0.311 0.000 1.365 366 H HN 0.201 nan 8.280 nan 0.000 0.589 367 G N -0.631 108.203 108.800 0.057 0.000 2.131 367 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.223 367 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.223 367 G C -0.458 174.321 174.900 -0.202 0.000 0.990 367 G CA -0.483 44.560 45.100 -0.095 0.000 0.671 367 G HN 0.326 nan 8.290 nan 0.000 0.521 368 Y N 0.082 120.352 120.300 -0.049 0.000 2.304 368 Y HA 0.604 5.154 4.550 -0.002 0.000 0.327 368 Y C 1.397 177.138 175.900 -0.266 0.000 1.209 368 Y CA -0.471 57.542 58.100 -0.145 0.000 1.299 368 Y CB 0.729 39.134 38.460 -0.091 0.000 1.249 368 Y HN 0.148 nan 8.280 nan 0.000 0.519 369 M N 3.182 122.560 119.600 -0.369 0.000 2.200 369 M HA 0.271 4.750 4.480 -0.002 0.000 0.355 369 M C -1.188 174.715 176.300 -0.662 0.000 1.283 369 M CA -0.114 54.810 55.300 -0.628 0.000 1.124 369 M CB 0.368 32.322 32.600 -1.076 0.000 1.625 369 M HN 0.318 nan 8.290 nan 0.000 0.463 370 V N 3.593 123.298 119.914 -0.348 0.000 2.487 370 V HA 0.357 4.476 4.120 -0.002 0.000 0.298 370 V C -0.346 175.741 176.094 -0.011 0.000 1.028 370 V CA -0.816 61.404 62.300 -0.134 0.000 0.860 370 V CB 1.824 33.621 31.823 -0.042 0.000 0.991 370 V HN 0.793 nan 8.190 nan 0.000 0.427 371 E N 3.678 123.979 120.200 0.168 0.000 2.179 371 E HA 0.652 5.001 4.350 -0.002 0.000 0.275 371 E C -1.682 175.013 176.600 0.158 0.000 0.945 371 E CA -0.538 55.985 56.400 0.205 0.000 0.792 371 E CB 2.137 32.035 29.700 0.330 0.000 1.125 371 E HN 0.474 nan 8.360 nan 0.000 0.397 372 V N 2.910 122.901 119.914 0.128 0.000 2.384 372 V HA 0.603 4.722 4.120 -0.002 0.000 0.287 372 V C -0.284 175.889 176.094 0.131 0.000 1.020 372 V CA -0.690 61.695 62.300 0.142 0.000 0.850 372 V CB 1.138 33.050 31.823 0.150 0.000 0.987 372 V HN 0.753 nan 8.190 nan 0.000 0.436 373 A N 3.822 126.710 122.820 0.114 0.000 2.291 373 A HA 0.561 4.880 4.320 -0.002 0.000 0.311 373 A C -0.331 177.244 177.584 -0.015 0.000 1.224 373 A CA -0.372 51.697 52.037 0.053 0.000 0.821 373 A CB 0.930 19.953 19.000 0.038 0.000 1.172 373 A HN 0.930 nan 8.150 nan 0.000 0.494 374 C N 4.131 123.371 119.300 -0.100 0.000 2.303 374 C HA 0.618 5.077 4.460 -0.002 0.000 0.341 374 C C -0.096 174.754 174.990 -0.232 0.000 1.244 374 C CA -0.117 58.686 59.018 -0.359 0.000 1.765 374 C CB -1.017 26.394 27.740 -0.548 0.000 2.379 374 C HN 0.633 nan 8.230 nan 0.000 0.530 375 V N 8.582 128.369 119.914 -0.212 0.000 2.347 375 V HA 0.418 4.537 4.120 -0.002 0.000 0.280 375 V C -0.038 175.990 176.094 -0.109 0.000 1.021 375 V CA -0.335 61.895 62.300 -0.117 0.000 0.847 375 V CB 1.193 32.978 31.823 -0.063 0.000 0.990 375 V HN 0.833 nan 8.190 nan 0.000 0.444 376 N N 3.366 122.012 118.700 -0.090 0.000 2.392 376 N HA 0.610 5.349 4.740 -0.002 0.000 0.283 376 N C -1.187 174.285 175.510 -0.065 0.000 1.003 376 N CA -0.218 52.789 53.050 -0.070 0.000 0.892 376 N CB 2.513 40.954 38.487 -0.077 0.000 1.193 376 N HN 0.383 nan 8.380 nan 0.000 0.487 377 V N 1.270 121.144 119.914 -0.067 0.000 2.531 377 V HA 0.691 4.810 4.120 -0.002 0.000 0.301 377 V C -0.349 175.616 176.094 -0.216 0.000 1.034 377 V CA -0.852 61.364 62.300 -0.140 0.000 0.865 377 V CB 1.513 33.238 31.823 -0.163 0.000 0.995 377 V HN 0.748 nan 8.190 nan 0.000 0.424 378 A N 5.014 127.752 122.820 -0.137 0.000 2.355 378 A HA 0.891 5.210 4.320 -0.002 0.000 0.317 378 A C -0.573 177.057 177.584 0.077 0.000 1.094 378 A CA -0.736 51.271 52.037 -0.050 0.000 0.764 378 A CB 1.375 20.377 19.000 0.002 0.000 1.230 378 A HN 0.730 nan 8.150 nan 0.000 0.448 379 K N 1.230 121.658 120.400 0.047 0.000 2.427 379 K HA 0.541 4.860 4.320 -0.002 0.000 0.252 379 K C -0.063 176.481 176.600 -0.095 0.000 0.931 379 K CA -0.494 55.795 56.287 0.004 0.000 0.793 379 K CB 2.307 34.762 32.500 -0.074 0.000 1.211 379 K HN 0.913 nan 8.250 nan 0.000 0.426 380 T N -0.442 113.946 114.554 -0.276 0.000 2.814 380 T HA 0.409 4.758 4.350 -0.002 0.000 0.284 380 T C 0.070 174.671 174.700 -0.166 0.000 0.998 380 T CA -0.489 61.403 62.100 -0.347 0.000 0.935 380 T CB 1.021 69.579 68.868 -0.518 0.000 1.167 380 T HN 0.298 nan 8.240 nan 0.000 0.545 381 K N -1.291 119.025 120.400 -0.140 0.000 2.306 381 K HA 0.711 5.030 4.320 -0.002 0.000 0.236 381 K C 0.311 176.871 176.600 -0.067 0.000 1.013 381 K CA -0.393 55.853 56.287 -0.070 0.000 0.857 381 K CB 1.659 34.138 32.500 -0.034 0.000 1.214 381 K HN 0.948 nan 8.250 nan 0.000 0.449 386 Y N 3.759 124.035 120.300 -0.041 0.000 2.627 386 Y HA 0.343 4.892 4.550 -0.002 0.000 0.347 386 Y C -0.792 175.068 175.900 -0.067 0.000 1.099 386 Y CA 0.151 58.226 58.100 -0.041 0.000 1.408 386 Y CB 0.269 38.712 38.460 -0.028 0.000 1.247 386 Y HN -0.171 nan 8.280 nan 0.000 0.506 387 K N 8.125 128.298 120.400 -0.379 0.000 2.265 387 K HA 0.155 4.474 4.320 -0.002 0.000 0.242 387 K C -0.348 175.940 176.600 -0.520 0.000 1.137 387 K CA -0.293 55.757 56.287 -0.394 0.000 1.082 387 K CB 0.268 32.578 32.500 -0.316 0.000 1.731 387 K HN 0.718 nan 8.250 nan 0.000 0.392 388 M N 2.581 121.867 119.600 -0.524 0.000 2.180 388 M HA 0.253 4.732 4.480 -0.002 0.000 0.358 388 M C -0.940 175.202 176.300 -0.264 0.000 1.233 388 M CA -0.373 54.710 55.300 -0.362 0.000 1.114 388 M CB 0.437 32.866 32.600 -0.286 0.000 1.594 388 M HN 0.161 nan 8.290 nan 0.000 0.467 389 F N 3.737 123.621 119.950 -0.109 0.000 2.495 389 F HA 0.191 4.717 4.527 -0.001 0.000 0.365 389 F C 0.361 176.127 175.800 -0.057 0.000 1.090 389 F CA 0.393 58.345 58.000 -0.080 0.000 1.235 389 F CB 0.470 39.425 39.000 -0.074 0.000 1.119 389 F HN 0.544 nan 8.300 nan 0.000 0.562 390 E N 1.759 122.024 120.200 0.109 0.000 2.176 390 E HA 0.294 4.643 4.350 -0.002 0.000 0.267 390 E C -0.872 175.763 176.600 0.058 0.000 0.893 390 E CA -0.683 55.763 56.400 0.076 0.000 0.761 390 E CB 1.710 31.444 29.700 0.056 0.000 1.133 390 E HN 0.429 nan 8.360 nan 0.000 0.409 391 S N 1.726 117.462 115.700 0.061 0.000 2.545 391 S HA 0.170 4.639 4.470 -0.002 0.000 0.275 391 S C -0.331 174.345 174.600 0.125 0.000 1.299 391 S CA -0.438 57.785 58.200 0.038 0.000 1.048 391 S CB 0.304 63.526 63.200 0.036 0.000 0.938 391 S HN 0.373 nan 8.310 nan 0.000 0.496 392 H N 1.757 120.838 119.070 0.018 0.000 2.607 392 H HA 0.189 4.744 4.556 -0.002 0.000 0.367 392 H C 0.193 175.523 175.328 0.003 0.000 1.181 392 H CA -0.925 55.128 56.048 0.008 0.000 1.402 392 H CB 0.557 30.319 29.762 -0.001 0.000 1.474 392 H HN 0.457 nan 8.280 nan 0.000 0.596 393 N N 2.355 121.134 118.700 0.131 0.000 2.479 393 N HA 0.064 4.803 4.740 -0.002 0.000 0.257 393 N C -2.316 173.229 175.510 0.058 0.000 1.232 393 N CA -1.245 51.850 53.050 0.075 0.000 0.920 393 N CB 0.203 38.723 38.487 0.055 0.000 1.105 393 N HN 0.400 nan 8.380 nan 0.000 0.444 394 P HA 0.143 nan 4.420 nan 0.000 0.271 394 P C -0.693 176.576 177.300 -0.052 0.000 1.218 394 P CA -0.230 62.836 63.100 -0.057 0.000 0.780 394 P CB 0.662 32.286 31.700 -0.128 0.000 0.901 395 V N 2.947 122.793 119.914 -0.114 0.000 2.495 395 V HA 0.292 4.411 4.120 -0.002 0.000 0.298 395 V C -0.706 175.291 176.094 -0.161 0.000 1.031 395 V CA -0.592 61.684 62.300 -0.039 0.000 0.871 395 V CB 1.130 32.961 31.823 0.013 0.000 0.988 395 V HN 0.377 nan 8.190 nan 0.000 0.432 396 Y N 4.431 124.752 120.300 0.035 0.000 2.404 396 Y HA 0.543 5.092 4.550 -0.001 0.000 0.344 396 Y C 0.341 176.271 175.900 0.050 0.000 0.970 396 Y CA -0.366 57.755 58.100 0.035 0.000 1.180 396 Y CB 1.025 39.498 38.460 0.022 0.000 1.138 396 Y HN 0.463 nan 8.280 nan 0.000 0.510 397 I N 5.857 126.513 120.570 0.145 0.000 2.297 397 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 397 I C -0.448 175.758 176.117 0.148 0.000 1.033 397 I CA -0.201 61.184 61.300 0.140 0.000 1.253 397 I CB 0.531 38.586 38.000 0.093 0.000 1.396 397 I HN 0.455 nan 8.210 nan 0.000 0.476 398 I N 6.193 126.852 120.570 0.148 0.000 2.339 398 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 398 I C -0.177 176.025 176.117 0.142 0.000 0.994 398 I CA -0.167 61.211 61.300 0.129 0.000 1.191 398 I CB 1.507 39.557 38.000 0.085 0.000 1.343 398 I HN 0.475 nan 8.210 nan 0.000 0.458 399 T N 5.282 119.949 114.554 0.187 0.000 2.807 399 T HA 0.767 5.116 4.350 -0.002 0.000 0.279 399 T C -0.395 174.526 174.700 0.368 0.000 0.993 399 T CA -0.651 61.601 62.100 0.253 0.000 0.970 399 T CB 1.799 70.816 68.868 0.249 0.000 0.950 399 T HN 0.663 nan 8.240 nan 0.000 0.441 400 A N 3.072 126.094 122.820 0.335 0.000 2.414 400 A HA 0.915 5.234 4.320 -0.002 0.000 0.306 400 A C -1.569 176.312 177.584 0.495 0.000 1.054 400 A CA -1.060 51.131 52.037 0.255 0.000 0.724 400 A CB 1.253 20.194 19.000 -0.098 0.000 1.267 400 A HN 1.004 nan 8.150 nan 0.000 0.418 401 W N 1.296 122.759 121.300 0.272 0.000 3.066 401 W HA 0.694 5.353 4.660 -0.001 0.000 0.330 401 W C -1.436 175.229 176.519 0.244 0.000 1.253 401 W CA -0.876 56.640 57.345 0.285 0.000 1.187 401 W CB 1.033 30.569 29.460 0.127 0.000 1.434 401 W HN 0.385 nan 8.180 nan 0.000 0.572 402 K N 2.369 122.876 120.400 0.178 0.000 2.248 402 K HA 0.436 4.755 4.320 -0.002 0.000 0.281 402 K C -0.139 176.518 176.600 0.095 0.000 1.054 402 K CA -0.482 55.770 56.287 -0.059 0.000 0.903 402 K CB 1.745 34.178 32.500 -0.112 0.000 1.077 402 K HN 0.546 nan 8.250 nan 0.000 0.474 403 S N 0.000 115.689 115.700 -0.018 0.000 2.498 403 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 403 S CA 0.000 58.272 58.200 0.120 0.000 1.107 403 S CB 0.000 63.244 63.200 0.074 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517