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 1k7l_1_E DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSG KASNNPPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLVAN GIQNKEAEVR IFHCCQCTSV ETVTELTEFA KAIPGFANLD DATA SEQUENCE LNDQVTLLKY GVYEAIFAML SSVMNKDGML VAYGNGFITR EFLKSLRKPF DATA SEQUENCE CDIMEPKFDF AMKFNALELD DSDISLFVAA IICCGDRPGL LNVGHIEKMQ DATA SEQUENCE EGIVHVLRLH LQSNHPDDIF LFPKLLQKMA DLRQLVTEHA QLVQIIKKTE DATA SEQUENCE SDAALHPLLQ EIYRDMY 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.330 176.300 0.050 0.000 2.045 202 D CA 0.000 54.023 54.000 0.039 0.000 0.868 202 D CB 0.000 40.821 40.800 0.034 0.000 0.688 203 L N 0.713 121.968 121.223 0.053 0.000 4.703 203 L HA -0.268 4.073 4.340 0.001 0.000 0.546 203 L C 1.190 178.115 176.870 0.092 0.000 0.876 203 L CA 1.806 56.688 54.840 0.071 0.000 0.919 203 L CB -0.368 41.734 42.059 0.071 0.000 1.752 203 L HN 0.249 nan 8.230 nan 0.000 1.022 204 K N -2.350 118.093 120.400 0.071 0.000 2.544 204 K HA 0.174 4.495 4.320 0.001 0.000 0.213 204 K C 1.788 178.422 176.600 0.057 0.000 1.392 204 K CA 0.748 57.074 56.287 0.063 0.000 0.980 204 K CB 0.033 32.566 32.500 0.054 0.000 1.177 204 K HN 0.257 nan 8.250 nan 0.000 0.570 205 S N 0.794 116.527 115.700 0.055 0.000 2.461 205 S HA -0.073 4.397 4.470 0.001 0.000 0.228 205 S C 1.822 176.457 174.600 0.057 0.000 1.005 205 S CA 0.800 59.032 58.200 0.055 0.000 0.942 205 S CB -0.419 62.809 63.200 0.047 0.000 0.776 205 S HN 0.275 nan 8.310 nan 0.000 0.514 206 L N 2.203 123.459 121.223 0.055 0.000 2.129 206 L HA -0.009 4.331 4.340 0.001 0.000 0.212 206 L C 2.478 179.381 176.870 0.056 0.000 1.087 206 L CA 1.597 56.468 54.840 0.052 0.000 0.757 206 L CB -1.225 40.868 42.059 0.057 0.000 0.896 206 L HN 0.362 nan 8.230 nan 0.000 0.434 207 A N -0.677 122.175 122.820 0.053 0.000 1.832 207 A HA -0.194 4.127 4.320 0.001 0.000 0.214 207 A C 2.268 179.902 177.584 0.083 0.000 1.200 207 A CA 1.724 53.781 52.037 0.033 0.000 0.610 207 A CB -0.663 18.331 19.000 -0.009 0.000 0.842 207 A HN 0.331 nan 8.150 nan 0.000 0.444 208 K N -0.184 120.279 120.400 0.106 0.000 2.442 208 K HA -0.055 4.265 4.320 0.001 0.000 0.198 208 K C 1.940 178.646 176.600 0.176 0.000 1.042 208 K CA 1.233 57.633 56.287 0.189 0.000 0.958 208 K CB -0.305 32.291 32.500 0.160 0.000 0.766 208 K HN 0.580 nan 8.250 nan 0.000 0.474 209 R N 0.015 120.586 120.500 0.118 0.000 2.052 209 R HA 0.109 4.449 4.340 0.001 0.000 0.226 209 R C 1.975 178.341 176.300 0.110 0.000 1.145 209 R CA 1.133 57.283 56.100 0.084 0.000 0.952 209 R CB -0.410 29.918 30.300 0.047 0.000 0.847 209 R HN 0.088 nan 8.270 nan 0.000 0.431 210 I N 0.603 121.243 120.570 0.117 0.000 2.248 210 I HA -0.297 3.873 4.170 0.001 0.000 0.248 210 I C 2.069 178.415 176.117 0.383 0.000 1.107 210 I CA 1.306 62.705 61.300 0.165 0.000 1.373 210 I CB -0.351 37.733 38.000 0.140 0.000 1.055 210 I HN 0.327 nan 8.210 nan 0.000 0.418 211 Y N 2.134 122.530 120.300 0.160 0.000 2.314 211 Y HA -0.202 4.349 4.550 0.001 0.000 0.293 211 Y C 2.341 178.383 175.900 0.236 0.000 1.129 211 Y CA 1.508 59.708 58.100 0.168 0.000 1.201 211 Y CB -0.306 38.187 38.460 0.055 0.000 0.999 211 Y HN 0.336 nan 8.280 nan 0.000 0.541 212 E N -0.441 119.792 120.200 0.055 0.000 2.158 212 E HA -0.028 4.322 4.350 0.001 0.000 0.191 212 E C 2.296 178.927 176.600 0.052 0.000 0.982 212 E CA 0.789 57.155 56.400 -0.057 0.000 0.823 212 E CB -0.404 29.284 29.700 -0.021 0.000 0.766 212 E HN 0.401 nan 8.360 nan 0.000 0.468 213 A N 1.298 124.218 122.820 0.167 0.000 1.933 213 A HA -0.194 4.126 4.320 0.001 0.000 0.218 213 A C 2.028 179.835 177.584 0.371 0.000 1.175 213 A CA 1.269 53.432 52.037 0.210 0.000 0.628 213 A CB -0.776 18.308 19.000 0.139 0.000 0.814 213 A HN 0.425 nan 8.150 nan 0.000 0.444 214 Y N 0.343 120.868 120.300 0.376 0.000 2.163 214 Y HA -0.098 4.452 4.550 0.001 0.000 0.288 214 Y C 1.907 177.907 175.900 0.166 0.000 1.136 214 Y CA 1.878 60.140 58.100 0.270 0.000 1.147 214 Y CB -0.208 38.407 38.460 0.257 0.000 0.987 214 Y HN 0.197 nan 8.280 nan 0.000 0.509 215 L N 0.202 121.503 121.223 0.129 0.000 2.217 215 L HA -0.139 4.202 4.340 0.001 0.000 0.211 215 L C 2.342 179.169 176.870 -0.073 0.000 1.107 215 L CA 1.334 56.162 54.840 -0.021 0.000 0.783 215 L CB -0.439 41.554 42.059 -0.109 0.000 0.919 215 L HN 0.121 nan 8.230 nan 0.000 0.442 216 K N 0.988 121.349 120.400 -0.065 0.000 2.062 216 K HA -0.105 4.215 4.320 0.001 0.000 0.205 216 K C 1.497 178.000 176.600 -0.162 0.000 1.051 216 K CA 1.696 57.929 56.287 -0.089 0.000 0.941 216 K CB -0.107 32.358 32.500 -0.058 0.000 0.719 216 K HN 0.231 nan 8.250 nan 0.000 0.440 217 N N -1.310 117.225 118.700 -0.275 0.000 2.373 217 N HA 0.126 4.866 4.740 0.001 0.000 0.181 217 N C -0.759 174.335 175.510 -0.694 0.000 1.082 217 N CA 0.123 52.875 53.050 -0.498 0.000 0.885 217 N CB 0.253 38.373 38.487 -0.612 0.000 0.977 217 N HN -0.005 nan 8.380 nan 0.000 0.462 218 F N -0.030 119.757 119.950 -0.271 0.000 2.458 218 F HA 0.402 4.929 4.527 0.001 0.000 0.336 218 F C 1.125 176.797 175.800 -0.213 0.000 1.114 218 F CA -1.107 56.710 58.000 -0.306 0.000 0.987 218 F CB 1.205 39.872 39.000 -0.555 0.000 1.130 218 F HN -0.123 nan 8.300 nan 0.000 0.458 219 N N 0.984 119.713 118.700 0.047 0.000 2.148 219 N HA -0.065 4.676 4.740 0.001 0.000 0.186 219 N C 0.331 175.868 175.510 0.045 0.000 1.031 219 N CA 0.501 53.566 53.050 0.025 0.000 0.848 219 N CB 0.052 38.559 38.487 0.033 0.000 1.005 219 N HN 0.371 nan 8.380 nan 0.000 0.427 220 M N 2.302 121.943 119.600 0.067 0.000 2.108 220 M HA 0.153 4.634 4.480 0.001 0.000 0.354 220 M C -0.771 175.536 176.300 0.011 0.000 1.229 220 M CA -0.383 54.951 55.300 0.057 0.000 1.081 220 M CB 0.204 32.847 32.600 0.072 0.000 1.606 220 M HN 0.151 nan 8.290 nan 0.000 0.467 221 N N 2.902 121.627 118.700 0.042 0.000 2.381 221 N HA 0.352 5.092 4.740 0.001 0.000 0.294 221 N C -0.040 175.537 175.510 0.111 0.000 1.216 221 N CA -0.910 52.186 53.050 0.076 0.000 0.803 221 N CB 1.434 39.995 38.487 0.124 0.000 1.372 221 N HN 0.683 nan 8.380 nan 0.000 0.500 222 K N 0.155 120.646 120.400 0.151 0.000 2.089 222 K HA -0.165 4.156 4.320 0.001 0.000 0.210 222 K C 1.586 178.253 176.600 0.112 0.000 1.048 222 K CA 1.777 58.141 56.287 0.128 0.000 0.926 222 K CB -0.222 32.360 32.500 0.137 0.000 0.714 222 K HN 0.487 nan 8.250 nan 0.000 0.448 223 V N 1.310 121.296 119.914 0.120 0.000 2.343 223 V HA -0.254 3.867 4.120 0.001 0.000 0.247 223 V C 2.142 178.288 176.094 0.086 0.000 1.051 223 V CA 1.852 64.211 62.300 0.100 0.000 1.036 223 V CB -0.418 31.468 31.823 0.105 0.000 0.654 223 V HN 0.343 nan 8.190 nan 0.000 0.451 224 K N 0.364 120.816 120.400 0.087 0.000 2.026 224 K HA -0.126 4.194 4.320 0.001 0.000 0.208 224 K C 2.377 179.026 176.600 0.082 0.000 1.048 224 K CA 1.521 57.855 56.287 0.077 0.000 0.929 224 K CB -0.481 32.064 32.500 0.074 0.000 0.713 224 K HN 0.462 nan 8.250 nan 0.000 0.439 225 A N 1.535 124.407 122.820 0.087 0.000 1.865 225 A HA -0.195 4.126 4.320 0.001 0.000 0.217 225 A C 2.126 179.768 177.584 0.097 0.000 1.191 225 A CA 1.609 53.702 52.037 0.095 0.000 0.623 225 A CB -0.441 18.614 19.000 0.091 0.000 0.826 225 A HN 0.093 nan 8.150 nan 0.000 0.444 226 R N -0.488 120.065 120.500 0.089 0.000 2.127 226 R HA -0.067 4.273 4.340 0.001 0.000 0.238 226 R C 1.948 178.288 176.300 0.068 0.000 1.134 226 R CA 1.441 57.590 56.100 0.081 0.000 0.975 226 R CB -0.971 29.374 30.300 0.074 0.000 0.865 226 R HN 0.403 nan 8.270 nan 0.000 0.447 227 V N 0.269 120.222 119.914 0.065 0.000 2.323 227 V HA -0.178 3.942 4.120 0.001 0.000 0.244 227 V C 2.186 178.312 176.094 0.053 0.000 1.041 227 V CA 1.602 63.934 62.300 0.053 0.000 1.025 227 V CB -0.395 31.459 31.823 0.051 0.000 0.656 227 V HN 0.208 nan 8.190 nan 0.000 0.451 228 I N -0.115 120.495 120.570 0.066 0.000 2.076 228 I HA -0.299 3.872 4.170 0.001 0.000 0.237 228 I C 2.367 178.521 176.117 0.061 0.000 1.059 228 I CA 1.872 63.214 61.300 0.070 0.000 1.317 228 I CB -0.453 37.604 38.000 0.095 0.000 1.037 228 I HN 0.235 nan 8.210 nan 0.000 0.398 229 L N 0.040 121.313 121.223 0.082 0.000 2.351 229 L HA -0.161 4.180 4.340 0.001 0.000 0.220 229 L C 0.096 176.981 176.870 0.025 0.000 1.127 229 L CA 0.843 55.726 54.840 0.071 0.000 0.786 229 L CB -0.308 41.828 42.059 0.127 0.000 0.914 229 L HN 0.245 nan 8.230 nan 0.000 0.443 230 S N -1.492 114.227 115.700 0.031 0.000 2.417 230 S HA 0.434 4.905 4.470 0.001 0.000 0.189 230 S C 0.281 174.894 174.600 0.022 0.000 1.005 230 S CA -0.181 58.029 58.200 0.017 0.000 1.116 230 S CB 1.285 64.498 63.200 0.022 0.000 1.343 230 S HN 0.241 nan 8.310 nan 0.000 0.406 231 G N 1.750 110.560 108.800 0.017 0.000 2.448 231 G HA2 0.185 4.145 3.960 0.001 0.000 0.205 231 G HA3 0.185 4.145 3.960 0.001 0.000 0.205 231 G C 0.692 175.600 174.900 0.013 0.000 1.409 231 G CA 0.137 45.249 45.100 0.020 0.000 0.562 231 G HN 0.504 nan 8.290 nan 0.000 1.078 232 K N 0.456 120.862 120.400 0.009 0.000 6.031 232 K HA -0.420 3.901 4.320 0.001 0.000 0.388 232 K C 2.166 178.771 176.600 0.009 0.000 0.631 232 K CA 2.015 58.305 56.287 0.005 0.000 1.503 232 K CB -1.777 30.722 32.500 -0.001 0.000 1.374 232 K HN 0.653 nan 8.250 nan 0.000 0.732 233 A N 0.790 123.616 122.820 0.011 0.000 1.986 233 A HA -0.146 4.175 4.320 0.001 0.000 0.220 233 A C 1.935 179.527 177.584 0.014 0.000 1.171 233 A CA 2.190 54.234 52.037 0.011 0.000 0.640 233 A CB -0.199 18.808 19.000 0.013 0.000 0.811 233 A HN 0.338 nan 8.150 nan 0.000 0.451 234 S N -0.448 115.262 115.700 0.017 0.000 2.588 234 S HA 0.142 4.613 4.470 0.001 0.000 0.245 234 S C 1.013 175.626 174.600 0.021 0.000 1.021 234 S CA -0.137 58.075 58.200 0.020 0.000 1.006 234 S CB -0.666 62.548 63.200 0.024 0.000 0.830 234 S HN 0.649 nan 8.310 nan 0.000 0.468 235 N N 4.202 122.912 118.700 0.017 0.000 0.941 235 N HA -0.369 4.371 4.740 0.001 0.000 0.155 235 N C 0.408 175.932 175.510 0.024 0.000 0.329 235 N CA 2.635 55.694 53.050 0.016 0.000 0.900 235 N CB -1.033 37.462 38.487 0.014 0.000 1.698 235 N HN 0.744 nan 8.380 nan 0.000 0.513 236 N N -1.342 117.375 118.700 0.029 0.000 2.693 236 N HA -0.154 4.587 4.740 0.001 0.000 0.249 236 N C -2.456 173.085 175.510 0.051 0.000 1.119 236 N CA 0.894 53.969 53.050 0.041 0.000 0.717 236 N CB -1.675 36.838 38.487 0.043 0.000 1.071 236 N HN 0.484 nan 8.380 nan 0.000 0.555 237 P HA -0.048 nan 4.420 nan 0.000 0.263 237 P C -2.126 175.215 177.300 0.068 0.000 1.145 237 P CA -0.109 63.007 63.100 0.027 0.000 0.755 237 P CB 0.137 31.835 31.700 -0.004 0.000 0.746 238 P HA -0.072 nan 4.420 nan 0.000 0.265 238 P C -0.292 177.114 177.300 0.177 0.000 1.187 238 P CA -0.037 63.157 63.100 0.157 0.000 0.766 238 P CB 0.362 32.179 31.700 0.196 0.000 0.820 239 F N 4.034 124.038 119.950 0.088 0.000 2.578 239 F HA 0.076 4.604 4.527 0.001 0.000 0.381 239 F C -0.277 175.589 175.800 0.111 0.000 1.069 239 F CA -0.073 57.971 58.000 0.074 0.000 1.231 239 F CB 0.244 39.275 39.000 0.052 0.000 1.086 239 F HN 0.032 nan 8.300 nan 0.000 0.564 240 V N 8.533 128.055 119.914 -0.653 0.000 2.432 240 V HA 0.226 4.347 4.120 0.001 0.000 0.275 240 V C 0.355 175.995 176.094 -0.757 0.000 1.043 240 V CA -0.591 61.456 62.300 -0.422 0.000 0.925 240 V CB 1.084 32.837 31.823 -0.117 0.000 0.985 240 V HN 0.562 nan 8.190 nan 0.000 0.466 241 I N 6.117 126.468 120.570 -0.366 0.000 2.328 241 I HA 0.361 4.531 4.170 0.001 0.000 0.287 241 I C 0.445 176.359 176.117 -0.337 0.000 1.012 241 I CA -0.274 60.788 61.300 -0.397 0.000 1.195 241 I CB 0.738 38.675 38.000 -0.105 0.000 1.350 241 I HN 0.941 nan 8.210 nan 0.000 0.464 242 H N 1.999 120.821 119.070 -0.413 0.000 3.398 242 H HA 0.404 4.961 4.556 0.001 0.000 0.260 242 H C -0.877 174.078 175.328 -0.621 0.000 1.189 242 H CA -0.709 55.118 56.048 -0.368 0.000 1.145 242 H CB 0.117 29.788 29.762 -0.153 0.000 1.599 242 H HN 0.551 nan 8.280 nan 0.000 0.615 243 D N -1.531 118.251 120.400 -1.029 0.000 2.713 243 D HA 0.084 4.724 4.640 0.001 0.000 0.306 243 D C 0.884 176.790 176.300 -0.658 0.000 1.299 243 D CA -0.872 52.690 54.000 -0.730 0.000 0.823 243 D CB 0.414 41.120 40.800 -0.157 0.000 1.353 243 D HN -0.138 nan 8.370 nan 0.000 0.447 244 M N -0.030 119.475 119.600 -0.159 0.000 2.149 244 M HA -0.089 4.392 4.480 0.001 0.000 0.261 244 M C 1.756 178.029 176.300 -0.044 0.000 1.064 244 M CA 1.733 57.038 55.300 0.007 0.000 1.102 244 M CB -1.057 31.596 32.600 0.088 0.000 1.369 244 M HN 0.776 nan 8.290 nan 0.000 0.408 245 E N 0.194 120.350 120.200 -0.072 0.000 2.028 245 E HA -0.172 4.178 4.350 0.001 0.000 0.191 245 E C 1.690 178.261 176.600 -0.050 0.000 0.988 245 E CA 2.072 58.447 56.400 -0.042 0.000 0.799 245 E CB 0.084 29.768 29.700 -0.026 0.000 0.755 245 E HN 0.578 nan 8.360 nan 0.000 0.447 246 T N -0.209 114.246 114.554 -0.164 0.000 3.007 246 T HA -0.121 4.229 4.350 0.001 0.000 0.270 246 T C 1.818 176.542 174.700 0.040 0.000 1.107 246 T CA 0.776 62.822 62.100 -0.089 0.000 1.118 246 T CB -0.094 68.461 68.868 -0.521 0.000 0.889 246 T HN 0.120 nan 8.240 nan 0.000 0.506 247 L N 0.868 122.049 121.223 -0.069 0.000 2.072 247 L HA 0.187 4.528 4.340 0.001 0.000 0.205 247 L C 2.451 179.376 176.870 0.092 0.000 1.079 247 L CA 1.079 55.951 54.840 0.053 0.000 0.752 247 L CB -1.031 41.094 42.059 0.110 0.000 0.906 247 L HN 0.344 nan 8.230 nan 0.000 0.436 248 C N -0.468 118.865 119.300 0.055 0.000 2.446 248 C HA -0.103 4.358 4.460 0.001 0.000 0.277 248 C C 2.754 177.756 174.990 0.020 0.000 1.275 248 C CA 0.956 59.998 59.018 0.040 0.000 1.727 248 C CB -0.801 26.954 27.740 0.026 0.000 2.010 248 C HN 0.572 nan 8.230 nan 0.000 0.486 249 M N 0.956 120.572 119.600 0.026 0.000 2.213 249 M HA -0.141 4.340 4.480 0.001 0.000 0.263 249 M C 2.464 178.654 176.300 -0.183 0.000 1.062 249 M CA 1.892 57.158 55.300 -0.055 0.000 1.105 249 M CB -0.445 32.149 32.600 -0.009 0.000 1.385 249 M HN 0.487 nan 8.290 nan 0.000 0.417 250 A N 0.361 123.137 122.820 -0.074 0.000 1.897 250 A HA -0.146 4.175 4.320 0.001 0.000 0.215 250 A C 1.863 179.424 177.584 -0.037 0.000 1.181 250 A CA 1.510 53.488 52.037 -0.098 0.000 0.620 250 A CB -0.577 18.563 19.000 0.233 0.000 0.821 250 A HN 0.508 nan 8.150 nan 0.000 0.443 251 E N -0.251 119.960 120.200 0.019 0.000 2.150 251 E HA -0.191 4.159 4.350 0.001 0.000 0.193 251 E C 1.953 178.553 176.600 -0.001 0.000 0.985 251 E CA 1.161 57.578 56.400 0.029 0.000 0.814 251 E CB -0.135 29.594 29.700 0.049 0.000 0.752 251 E HN 0.662 nan 8.360 nan 0.000 0.466 252 K N 0.359 120.742 120.400 -0.028 0.000 2.059 252 K HA -0.217 4.104 4.320 0.001 0.000 0.212 252 K C 2.123 178.698 176.600 -0.042 0.000 1.050 252 K CA 1.910 58.174 56.287 -0.038 0.000 0.927 252 K CB -0.085 32.378 32.500 -0.062 0.000 0.714 252 K HN 0.050 nan 8.250 nan 0.000 0.447 253 T N -0.580 113.935 114.554 -0.066 0.000 3.538 253 T HA 0.028 4.379 4.350 0.001 0.000 0.204 253 T C 1.263 175.953 174.700 -0.017 0.000 0.870 253 T CA 0.160 62.229 62.100 -0.052 0.000 1.727 253 T CB -0.168 68.647 68.868 -0.087 0.000 1.685 253 T HN 0.087 nan 8.240 nan 0.000 0.454 254 L N 1.885 123.102 121.223 -0.011 0.000 2.651 254 L HA 0.099 4.440 4.340 0.001 0.000 0.236 254 L C 0.981 177.882 176.870 0.051 0.000 1.173 254 L CA 1.075 55.934 54.840 0.032 0.000 0.843 254 L CB -0.807 41.285 42.059 0.055 0.000 0.964 254 L HN 0.264 nan 8.230 nan 0.000 0.454 255 V N -1.779 118.158 119.914 0.038 0.000 2.872 255 V HA 0.301 4.421 4.120 0.001 0.000 0.367 255 V C 1.639 177.761 176.094 0.047 0.000 1.343 255 V CA 0.244 62.579 62.300 0.058 0.000 1.219 255 V CB 0.152 32.016 31.823 0.068 0.000 1.308 255 V HN 0.220 nan 8.190 nan 0.000 0.610 256 A N 0.565 123.404 122.820 0.033 0.000 2.204 256 A HA -0.244 4.076 4.320 0.001 0.000 0.220 256 A C 2.030 179.633 177.584 0.031 0.000 1.165 256 A CA 2.141 54.191 52.037 0.023 0.000 0.671 256 A CB -0.249 18.761 19.000 0.017 0.000 0.792 256 A HN 0.493 nan 8.150 nan 0.000 0.473 257 K N -0.686 119.743 120.400 0.049 0.000 2.459 257 K HA 0.235 4.555 4.320 0.001 0.000 0.193 257 K C 0.767 177.394 176.600 0.046 0.000 1.030 257 K CA 0.623 56.943 56.287 0.054 0.000 1.026 257 K CB -0.113 32.440 32.500 0.089 0.000 0.809 257 K HN 0.485 nan 8.250 nan 0.000 0.504 258 L N -0.553 120.698 121.223 0.047 0.000 3.229 258 L HA 0.225 4.565 4.340 0.001 0.000 0.286 258 L C 0.716 177.602 176.870 0.027 0.000 1.239 258 L CA -0.138 54.726 54.840 0.039 0.000 1.035 258 L CB 1.242 43.343 42.059 0.071 0.000 1.408 258 L HN -0.067 nan 8.230 nan 0.000 0.593 259 V N -0.825 119.100 119.914 0.019 0.000 3.480 259 V HA 0.398 4.519 4.120 0.001 0.000 0.263 259 V C 0.991 177.088 176.094 0.005 0.000 1.442 259 V CA 0.820 63.126 62.300 0.011 0.000 1.053 259 V CB 1.367 33.194 31.823 0.005 0.000 0.846 259 V HN 0.223 nan 8.190 nan 0.000 0.440 260 A N 0.547 123.371 122.820 0.006 0.000 2.795 260 A HA 0.549 4.869 4.320 0.001 0.000 0.282 260 A C -0.023 177.562 177.584 0.002 0.000 0.964 260 A CA -0.053 51.986 52.037 0.003 0.000 1.045 260 A CB -0.408 18.594 19.000 0.003 0.000 1.174 260 A HN 0.539 nan 8.150 nan 0.000 0.493 261 N N -0.814 117.886 118.700 0.000 0.000 2.301 261 N HA 0.361 5.102 4.740 0.001 0.000 0.247 261 N C 1.042 176.546 175.510 -0.011 0.000 1.347 261 N CA 0.611 53.658 53.050 -0.004 0.000 0.844 261 N CB 1.322 39.807 38.487 -0.003 0.000 1.332 261 N HN 0.576 nan 8.380 nan 0.000 0.494 262 G N 1.070 109.864 108.800 -0.009 0.000 2.435 262 G HA2 -0.360 3.601 3.960 0.001 0.000 0.245 262 G HA3 -0.360 3.601 3.960 0.001 0.000 0.245 262 G C 0.957 175.847 174.900 -0.016 0.000 1.073 262 G CA 0.630 45.723 45.100 -0.012 0.000 0.638 262 G HN 0.350 nan 8.290 nan 0.000 0.521 263 I N 2.445 123.002 120.570 -0.021 0.000 3.001 263 I HA -0.119 4.052 4.170 0.001 0.000 0.268 263 I C 2.831 178.941 176.117 -0.011 0.000 1.267 263 I CA 1.631 62.914 61.300 -0.028 0.000 1.472 263 I CB -0.379 37.592 38.000 -0.048 0.000 1.089 263 I HN 0.665 nan 8.210 nan 0.000 0.468 264 Q N 1.014 120.812 119.800 -0.003 0.000 2.308 264 Q HA -0.260 4.080 4.340 0.001 0.000 0.209 264 Q C 1.403 177.407 176.000 0.007 0.000 0.985 264 Q CA 2.140 57.947 55.803 0.006 0.000 0.881 264 Q CB -0.524 28.217 28.738 0.005 0.000 0.917 264 Q HN 0.607 nan 8.270 nan 0.000 0.443 265 N N -0.845 117.854 118.700 -0.001 0.000 2.166 265 N HA 0.128 4.869 4.740 0.001 0.000 0.213 265 N C -0.804 174.700 175.510 -0.011 0.000 1.222 265 N CA -0.379 52.670 53.050 -0.002 0.000 0.900 265 N CB 0.601 39.087 38.487 -0.002 0.000 1.055 265 N HN 0.019 nan 8.380 nan 0.000 0.515 266 K N 2.452 122.841 120.400 -0.019 0.000 2.527 266 K HA -0.063 4.257 4.320 0.001 0.000 0.278 266 K C -0.032 176.546 176.600 -0.037 0.000 0.981 266 K CA 0.270 56.537 56.287 -0.032 0.000 1.009 266 K CB 0.322 32.797 32.500 -0.041 0.000 0.895 266 K HN 0.298 nan 8.250 nan 0.000 0.493 267 E N 1.851 122.019 120.200 -0.054 0.000 2.760 267 E HA -0.200 4.150 4.350 0.001 0.000 0.268 267 E C 0.592 177.140 176.600 -0.087 0.000 0.935 267 E CA 0.308 56.663 56.400 -0.075 0.000 0.960 267 E CB 0.331 29.965 29.700 -0.110 0.000 0.931 267 E HN 0.648 nan 8.360 nan 0.000 0.483 268 A N 4.899 127.679 122.820 -0.067 0.000 1.873 268 A HA -0.296 4.025 4.320 0.001 0.000 0.218 268 A C 2.013 179.520 177.584 -0.129 0.000 1.193 268 A CA 1.875 53.887 52.037 -0.041 0.000 0.629 268 A CB -0.595 18.421 19.000 0.026 0.000 0.826 268 A HN 0.846 nan 8.150 nan 0.000 0.447 269 E N 0.142 120.161 120.200 -0.302 0.000 2.171 269 E HA -0.169 4.181 4.350 0.001 0.000 0.197 269 E C 1.926 178.218 176.600 -0.513 0.000 0.997 269 E CA 1.584 57.629 56.400 -0.591 0.000 0.810 269 E CB -0.993 27.957 29.700 -1.250 0.000 0.738 269 E HN 0.404 nan 8.360 nan 0.000 0.467 270 V N 1.256 120.961 119.914 -0.348 0.000 2.591 270 V HA -0.121 4.000 4.120 0.001 0.000 0.249 270 V C 2.471 178.607 176.094 0.070 0.000 1.053 270 V CA 1.411 63.625 62.300 -0.142 0.000 1.068 270 V CB -0.432 31.302 31.823 -0.149 0.000 0.689 270 V HN 0.182 nan 8.190 nan 0.000 0.462 271 R N -0.207 120.317 120.500 0.039 0.000 2.073 271 R HA 0.021 4.361 4.340 0.001 0.000 0.229 271 R C 2.226 178.637 176.300 0.185 0.000 1.120 271 R CA 1.346 57.518 56.100 0.119 0.000 0.967 271 R CB -0.302 30.042 30.300 0.073 0.000 0.862 271 R HN 0.412 nan 8.270 nan 0.000 0.436 272 I N 0.106 120.753 120.570 0.128 0.000 2.315 272 I HA -0.261 3.909 4.170 0.001 0.000 0.248 272 I C 2.151 178.389 176.117 0.201 0.000 1.117 272 I CA 1.072 62.453 61.300 0.135 0.000 1.404 272 I CB -0.218 37.825 38.000 0.072 0.000 1.071 272 I HN 0.066 nan 8.210 nan 0.000 0.419 273 F N 1.169 121.178 119.950 0.098 0.000 2.216 273 F HA -0.265 4.262 4.527 0.000 0.000 0.300 273 F C 2.526 178.427 175.800 0.168 0.000 1.085 273 F CA 1.940 60.044 58.000 0.174 0.000 1.326 273 F CB -0.403 38.744 39.000 0.246 0.000 1.027 273 F HN 0.105 nan 8.300 nan 0.000 0.497 274 H N -0.828 118.456 119.070 0.358 0.000 2.326 274 H HA -0.118 4.438 4.556 0.000 0.000 0.301 274 H C 2.304 177.702 175.328 0.116 0.000 1.081 274 H CA 2.283 58.482 56.048 0.251 0.000 1.334 274 H CB -0.805 29.070 29.762 0.189 0.000 1.385 274 H HN 0.318 nan 8.280 nan 0.000 0.504 275 C N -0.433 118.878 119.300 0.019 0.000 2.425 275 C HA -0.139 4.322 4.460 0.001 0.000 0.277 275 C C 3.120 178.043 174.990 -0.111 0.000 1.280 275 C CA 0.936 59.911 59.018 -0.071 0.000 1.744 275 C CB -1.173 26.581 27.740 0.023 0.000 1.989 275 C HN 0.754 nan 8.230 nan 0.000 0.491 276 C N -0.231 119.020 119.300 -0.083 0.000 2.435 276 C HA -0.120 4.341 4.460 0.001 0.000 0.279 276 C C 2.747 177.649 174.990 -0.146 0.000 1.321 276 C CA 0.799 59.753 59.018 -0.107 0.000 1.752 276 C CB -1.426 26.263 27.740 -0.085 0.000 1.959 276 C HN 0.637 nan 8.230 nan 0.000 0.500 277 Q N -0.600 119.092 119.800 -0.181 0.000 2.119 277 Q HA -0.189 4.152 4.340 0.001 0.000 0.201 277 Q C 2.402 178.309 176.000 -0.154 0.000 0.972 277 Q CA 1.693 57.413 55.803 -0.139 0.000 0.847 277 Q CB -0.274 28.419 28.738 -0.075 0.000 0.903 277 Q HN 0.727 nan 8.270 nan 0.000 0.433 278 C N 0.144 119.321 119.300 -0.205 0.000 2.413 278 C HA -0.164 4.296 4.460 0.001 0.000 0.277 278 C C 2.830 177.730 174.990 -0.151 0.000 1.228 278 C CA 1.377 60.288 59.018 -0.178 0.000 1.731 278 C CB -1.123 26.508 27.740 -0.182 0.000 2.042 278 C HN 0.582 nan 8.230 nan 0.000 0.468 279 T N 0.912 115.372 114.554 -0.157 0.000 2.684 279 T HA -0.174 4.177 4.350 0.001 0.000 0.267 279 T C 1.965 176.565 174.700 -0.167 0.000 1.036 279 T CA 2.090 64.095 62.100 -0.158 0.000 1.148 279 T CB -0.370 68.396 68.868 -0.170 0.000 0.863 279 T HN 0.592 nan 8.240 nan 0.000 0.436 280 S N 0.834 116.427 115.700 -0.179 0.000 2.359 280 S HA -0.097 4.373 4.470 0.001 0.000 0.224 280 S C 2.338 176.794 174.600 -0.239 0.000 1.035 280 S CA 0.932 58.994 58.200 -0.230 0.000 1.018 280 S CB -0.660 62.442 63.200 -0.162 0.000 0.876 280 S HN 0.270 nan 8.310 nan 0.000 0.448 281 V N 1.854 121.634 119.914 -0.222 0.000 2.282 281 V HA -0.242 3.879 4.120 0.001 0.000 0.249 281 V C 2.480 178.453 176.094 -0.201 0.000 1.057 281 V CA 1.856 63.992 62.300 -0.273 0.000 1.032 281 V CB -0.632 30.957 31.823 -0.390 0.000 0.645 281 V HN 0.486 nan 8.190 nan 0.000 0.447 282 E N -0.314 119.796 120.200 -0.150 0.000 2.031 282 E HA -0.206 4.144 4.350 0.001 0.000 0.193 282 E C 2.302 178.851 176.600 -0.084 0.000 0.994 282 E CA 1.996 58.342 56.400 -0.090 0.000 0.800 282 E CB -0.264 29.413 29.700 -0.038 0.000 0.752 282 E HN 0.657 nan 8.360 nan 0.000 0.447 283 T N 0.809 115.302 114.554 -0.102 0.000 2.684 283 T HA -0.156 4.194 4.350 0.001 0.000 0.267 283 T C 2.091 176.740 174.700 -0.086 0.000 1.036 283 T CA 1.332 63.391 62.100 -0.068 0.000 1.148 283 T CB -0.409 68.363 68.868 -0.160 0.000 0.863 283 T HN -0.019 nan 8.240 nan 0.000 0.436 284 V N 1.833 121.637 119.914 -0.184 0.000 2.324 284 V HA -0.233 3.887 4.120 0.001 0.000 0.250 284 V C 2.790 178.812 176.094 -0.119 0.000 1.060 284 V CA 2.200 64.388 62.300 -0.186 0.000 1.042 284 V CB -1.315 30.363 31.823 -0.241 0.000 0.650 284 V HN 0.571 nan 8.190 nan 0.000 0.450 285 T N -0.362 114.123 114.554 -0.114 0.000 2.737 285 T HA -0.186 4.165 4.350 0.001 0.000 0.265 285 T C 1.795 176.428 174.700 -0.112 0.000 1.038 285 T CA 1.702 63.743 62.100 -0.098 0.000 1.144 285 T CB -0.241 68.571 68.868 -0.092 0.000 0.866 285 T HN 0.630 nan 8.240 nan 0.000 0.434 286 E N 0.865 120.989 120.200 -0.126 0.000 2.106 286 E HA -0.000 4.351 4.350 0.001 0.000 0.192 286 E C 2.220 178.660 176.600 -0.267 0.000 0.984 286 E CA 0.673 56.914 56.400 -0.265 0.000 0.806 286 E CB -0.283 29.220 29.700 -0.327 0.000 0.750 286 E HN 0.385 nan 8.360 nan 0.000 0.458 287 L N 0.792 121.996 121.223 -0.031 0.000 2.131 287 L HA -0.164 4.176 4.340 0.001 0.000 0.210 287 L C 2.449 179.328 176.870 0.015 0.000 1.092 287 L CA 1.099 56.005 54.840 0.111 0.000 0.759 287 L CB -0.421 41.692 42.059 0.091 0.000 0.903 287 L HN 0.187 nan 8.230 nan 0.000 0.435 288 T N -1.343 113.172 114.554 -0.065 0.000 2.777 288 T HA -0.162 4.188 4.350 0.001 0.000 0.266 288 T C 1.771 176.392 174.700 -0.133 0.000 1.040 288 T CA 1.058 63.100 62.100 -0.097 0.000 1.141 288 T CB -0.037 68.794 68.868 -0.061 0.000 0.868 288 T HN 0.157 nan 8.240 nan 0.000 0.444 289 E N 0.728 120.856 120.200 -0.120 0.000 2.047 289 E HA -0.010 4.341 4.350 0.001 0.000 0.191 289 E C 1.706 178.223 176.600 -0.138 0.000 0.987 289 E CA 0.610 56.933 56.400 -0.128 0.000 0.799 289 E CB -0.614 28.998 29.700 -0.145 0.000 0.752 289 E HN 0.464 nan 8.360 nan 0.000 0.449 290 F N 1.037 120.813 119.950 -0.289 0.000 2.091 290 F HA -0.253 4.274 4.527 0.000 0.000 0.299 290 F C 2.040 177.706 175.800 -0.222 0.000 1.103 290 F CA 1.951 59.812 58.000 -0.232 0.000 1.228 290 F CB -0.689 38.204 39.000 -0.178 0.000 0.984 290 F HN 0.044 nan 8.300 nan 0.000 0.477 291 A N -0.031 122.514 122.820 -0.458 0.000 1.972 291 A HA -0.200 4.121 4.320 0.001 0.000 0.219 291 A C 2.248 179.288 177.584 -0.907 0.000 1.169 291 A CA 1.735 53.223 52.037 -0.915 0.000 0.635 291 A CB -0.714 17.535 19.000 -1.252 0.000 0.810 291 A HN 0.490 nan 8.150 nan 0.000 0.446 292 K N -0.509 119.587 120.400 -0.506 0.000 2.283 292 K HA 0.023 4.344 4.320 0.001 0.000 0.202 292 K C 1.818 178.334 176.600 -0.140 0.000 1.048 292 K CA 0.852 57.037 56.287 -0.170 0.000 0.948 292 K CB -0.171 32.287 32.500 -0.069 0.000 0.742 292 K HN 0.450 nan 8.250 nan 0.000 0.458 293 A N 0.872 123.545 122.820 -0.244 0.000 2.251 293 A HA 0.110 4.430 4.320 0.001 0.000 0.209 293 A C 0.764 178.215 177.584 -0.221 0.000 1.187 293 A CA -0.010 51.910 52.037 -0.194 0.000 0.823 293 A CB -0.126 18.764 19.000 -0.184 0.000 0.846 293 A HN 0.105 nan 8.150 nan 0.000 0.486 294 I N 2.923 123.315 120.570 -0.297 0.000 2.363 294 I HA 0.145 4.316 4.170 0.001 0.000 0.292 294 I C -2.026 174.060 176.117 -0.052 0.000 1.075 294 I CA -2.027 59.142 61.300 -0.218 0.000 1.333 294 I CB 0.837 38.685 38.000 -0.254 0.000 1.415 294 I HN 0.101 nan 8.210 nan 0.000 0.502 295 P HA -0.078 nan 4.420 nan 0.000 0.258 295 P C 0.858 178.176 177.300 0.030 0.000 1.172 295 P CA 0.917 64.023 63.100 0.010 0.000 0.762 295 P CB 0.649 32.356 31.700 0.011 0.000 0.764 296 G N 2.996 111.824 108.800 0.047 0.000 2.234 296 G HA2 -0.358 3.603 3.960 0.001 0.000 0.235 296 G HA3 -0.358 3.603 3.960 0.001 0.000 0.235 296 G C 0.510 175.415 174.900 0.009 0.000 0.997 296 G CA 0.185 45.303 45.100 0.029 0.000 0.623 296 G HN 0.486 nan 8.290 nan 0.000 0.514 297 F N 2.202 122.103 119.950 -0.081 0.000 2.128 297 F HA 0.419 4.946 4.527 0.000 0.000 0.295 297 F C 2.648 178.419 175.800 -0.048 0.000 1.100 297 F CA 2.232 60.184 58.000 -0.080 0.000 1.260 297 F CB -0.428 38.516 39.000 -0.093 0.000 1.009 297 F HN 0.306 nan 8.300 nan 0.000 0.476 298 A N -0.112 122.849 122.820 0.235 0.000 2.178 298 A HA -0.201 4.119 4.320 0.001 0.000 0.218 298 A C 1.646 179.242 177.584 0.021 0.000 1.157 298 A CA 1.839 53.959 52.037 0.138 0.000 0.689 298 A CB -1.163 17.906 19.000 0.115 0.000 0.787 298 A HN 0.653 nan 8.150 nan 0.000 0.465 299 N N -1.053 117.648 118.700 0.001 0.000 2.280 299 N HA 0.294 5.034 4.740 0.001 0.000 0.192 299 N C -0.112 175.389 175.510 -0.016 0.000 1.109 299 N CA -0.346 52.708 53.050 0.007 0.000 0.855 299 N CB 0.197 38.716 38.487 0.053 0.000 0.974 299 N HN 0.385 nan 8.380 nan 0.000 0.482 300 L N 0.275 121.428 121.223 -0.116 0.000 2.468 300 L HA 0.172 4.513 4.340 0.001 0.000 0.254 300 L C 0.379 177.177 176.870 -0.120 0.000 1.171 300 L CA -0.591 54.164 54.840 -0.143 0.000 0.809 300 L CB 0.502 42.361 42.059 -0.334 0.000 1.155 300 L HN 0.051 nan 8.230 nan 0.000 0.473 301 D N 0.214 120.560 120.400 -0.089 0.000 2.424 301 D HA 0.006 4.646 4.640 0.001 0.000 0.244 301 D C 1.085 177.332 176.300 -0.088 0.000 1.134 301 D CA -0.149 53.812 54.000 -0.065 0.000 0.881 301 D CB 0.882 41.657 40.800 -0.042 0.000 1.191 301 D HN 0.265 nan 8.370 nan 0.000 0.445 302 L N 3.595 124.783 121.223 -0.057 0.000 2.081 302 L HA -0.204 4.137 4.340 0.001 0.000 0.212 302 L C 1.520 178.368 176.870 -0.038 0.000 1.080 302 L CA 1.525 56.338 54.840 -0.045 0.000 0.754 302 L CB -0.924 41.125 42.059 -0.017 0.000 0.893 302 L HN 0.563 nan 8.230 nan 0.000 0.433 303 N N -0.089 118.593 118.700 -0.030 0.000 2.309 303 N HA -0.147 4.593 4.740 0.001 0.000 0.182 303 N C 1.439 176.935 175.510 -0.024 0.000 1.018 303 N CA 0.987 54.028 53.050 -0.015 0.000 0.876 303 N CB -0.177 38.305 38.487 -0.007 0.000 0.972 303 N HN 0.316 nan 8.380 nan 0.000 0.434 304 D N 0.786 121.149 120.400 -0.062 0.000 2.149 304 D HA -0.050 4.591 4.640 0.001 0.000 0.201 304 D C 1.954 178.172 176.300 -0.137 0.000 0.972 304 D CA 0.740 54.686 54.000 -0.091 0.000 0.835 304 D CB -0.025 40.700 40.800 -0.126 0.000 0.966 304 D HN 0.320 nan 8.370 nan 0.000 0.476 305 Q N -0.004 119.674 119.800 -0.204 0.000 2.020 305 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 305 Q C 2.313 178.350 176.000 0.063 0.000 0.982 305 Q CA 0.977 56.646 55.803 -0.224 0.000 0.838 305 Q CB -0.096 28.543 28.738 -0.166 0.000 0.899 305 Q HN 0.165 nan 8.270 nan 0.000 0.423 306 V N 0.720 120.658 119.914 0.039 0.000 2.255 306 V HA -0.292 3.828 4.120 0.001 0.000 0.247 306 V C 2.277 178.415 176.094 0.074 0.000 1.051 306 V CA 2.290 64.625 62.300 0.058 0.000 1.018 306 V CB -0.933 30.909 31.823 0.031 0.000 0.641 306 V HN 0.462 nan 8.190 nan 0.000 0.445 307 T N 0.425 115.026 114.554 0.078 0.000 2.665 307 T HA -0.195 4.156 4.350 0.001 0.000 0.268 307 T C 1.880 176.709 174.700 0.214 0.000 1.035 307 T CA 1.729 63.922 62.100 0.155 0.000 1.151 307 T CB -0.349 68.588 68.868 0.115 0.000 0.862 307 T HN 0.277 nan 8.240 nan 0.000 0.438 308 L N 0.158 121.471 121.223 0.150 0.000 2.012 308 L HA -0.087 4.254 4.340 0.001 0.000 0.210 308 L C 2.522 179.513 176.870 0.203 0.000 1.073 308 L CA 1.353 56.307 54.840 0.190 0.000 0.748 308 L CB -0.569 41.620 42.059 0.218 0.000 0.891 308 L HN 0.274 nan 8.230 nan 0.000 0.431 309 L N -0.387 120.948 121.223 0.187 0.000 2.156 309 L HA -0.196 4.145 4.340 0.001 0.000 0.208 309 L C 2.687 179.565 176.870 0.013 0.000 1.095 309 L CA 0.966 55.864 54.840 0.098 0.000 0.770 309 L CB -0.397 41.715 42.059 0.088 0.000 0.914 309 L HN 0.243 nan 8.230 nan 0.000 0.439 310 K N -0.190 120.212 120.400 0.003 0.000 2.032 310 K HA -0.217 4.103 4.320 0.001 0.000 0.209 310 K C 2.012 178.450 176.600 -0.269 0.000 1.048 310 K CA 1.865 58.056 56.287 -0.159 0.000 0.927 310 K CB -0.123 32.246 32.500 -0.220 0.000 0.712 310 K HN 0.215 nan 8.250 nan 0.000 0.441 311 Y N -0.922 119.369 120.300 -0.014 0.000 2.448 311 Y HA 0.138 4.689 4.550 0.001 0.000 0.289 311 Y C 2.300 178.227 175.900 0.045 0.000 1.114 311 Y CA 0.809 58.916 58.100 0.011 0.000 1.235 311 Y CB -0.039 38.429 38.460 0.014 0.000 1.045 311 Y HN 0.185 nan 8.280 nan 0.000 0.554 312 G N -0.979 107.910 108.800 0.149 0.000 2.453 312 G HA2 -0.137 3.824 3.960 0.001 0.000 0.215 312 G HA3 -0.137 3.824 3.960 0.001 0.000 0.215 312 G C 1.799 176.689 174.900 -0.016 0.000 1.147 312 G CA 0.691 45.836 45.100 0.076 0.000 0.802 312 G HN 0.224 nan 8.290 nan 0.000 0.535 313 V N 0.159 120.026 119.914 -0.079 0.000 2.278 313 V HA -0.278 3.842 4.120 0.001 0.000 0.251 313 V C 2.413 178.284 176.094 -0.372 0.000 1.062 313 V CA 2.000 64.162 62.300 -0.231 0.000 1.038 313 V CB -0.449 31.182 31.823 -0.320 0.000 0.646 313 V HN 0.500 nan 8.190 nan 0.000 0.447 314 Y N 0.211 120.375 120.300 -0.227 0.000 2.373 314 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 314 Y C 2.468 178.190 175.900 -0.298 0.000 1.129 314 Y CA 1.566 59.456 58.100 -0.349 0.000 1.226 314 Y CB -0.144 38.184 38.460 -0.220 0.000 1.000 314 Y HN 0.399 nan 8.280 nan 0.000 0.549 315 E N -0.433 119.774 120.200 0.013 0.000 2.072 315 E HA -0.160 4.190 4.350 0.001 0.000 0.191 315 E C 2.375 178.919 176.600 -0.094 0.000 0.985 315 E CA 0.897 57.302 56.400 0.008 0.000 0.801 315 E CB -0.187 29.522 29.700 0.016 0.000 0.750 315 E HN 0.422 nan 8.360 nan 0.000 0.452 316 A N 1.063 123.803 122.820 -0.134 0.000 1.898 316 A HA -0.162 4.159 4.320 0.001 0.000 0.216 316 A C 2.146 179.589 177.584 -0.234 0.000 1.181 316 A CA 0.965 52.913 52.037 -0.148 0.000 0.620 316 A CB -0.543 18.382 19.000 -0.126 0.000 0.819 316 A HN 0.131 nan 8.150 nan 0.000 0.442 317 I N -1.466 118.882 120.570 -0.370 0.000 2.099 317 I HA -0.272 3.899 4.170 0.001 0.000 0.239 317 I C 2.211 178.068 176.117 -0.434 0.000 1.066 317 I CA 1.563 62.572 61.300 -0.486 0.000 1.324 317 I CB -0.456 37.110 38.000 -0.723 0.000 1.037 317 I HN 0.309 nan 8.210 nan 0.000 0.401 318 F N 0.902 120.721 119.950 -0.220 0.000 2.216 318 F HA -0.153 4.375 4.527 0.001 0.000 0.300 318 F C 2.529 178.147 175.800 -0.304 0.000 1.085 318 F CA 1.008 58.836 58.000 -0.287 0.000 1.326 318 F CB -1.226 37.546 39.000 -0.380 0.000 1.027 318 F HN 0.021 nan 8.300 nan 0.000 0.497 319 A N -0.122 122.613 122.820 -0.142 0.000 1.873 319 A HA -0.171 4.150 4.320 0.001 0.000 0.215 319 A C 2.282 179.800 177.584 -0.110 0.000 1.186 319 A CA 1.594 53.517 52.037 -0.190 0.000 0.616 319 A CB -0.710 18.294 19.000 0.007 0.000 0.823 319 A HN 0.318 nan 8.150 nan 0.000 0.442 320 M N -1.304 118.235 119.600 -0.102 0.000 2.175 320 M HA -0.066 4.415 4.480 0.001 0.000 0.264 320 M C 2.031 178.283 176.300 -0.079 0.000 1.063 320 M CA 0.926 56.168 55.300 -0.097 0.000 1.119 320 M CB -0.318 32.139 32.600 -0.238 0.000 1.377 320 M HN 0.369 nan 8.290 nan 0.000 0.415 321 L N 0.087 121.249 121.223 -0.101 0.000 2.127 321 L HA -0.169 4.171 4.340 0.001 0.000 0.211 321 L C 2.455 179.302 176.870 -0.037 0.000 1.089 321 L CA 1.690 56.483 54.840 -0.079 0.000 0.757 321 L CB -0.709 41.308 42.059 -0.069 0.000 0.899 321 L HN 0.194 nan 8.230 nan 0.000 0.434 322 S N -1.254 114.449 115.700 0.005 0.000 2.387 322 S HA -0.219 4.251 4.470 0.001 0.000 0.230 322 S C 2.096 176.747 174.600 0.085 0.000 1.035 322 S CA 1.414 59.654 58.200 0.066 0.000 1.014 322 S CB -0.345 62.946 63.200 0.152 0.000 0.836 322 S HN 0.516 nan 8.310 nan 0.000 0.466 323 S N 0.848 116.598 115.700 0.083 0.000 2.402 323 S HA -0.115 4.356 4.470 0.001 0.000 0.233 323 S C 1.779 176.427 174.600 0.079 0.000 1.030 323 S CA 1.447 59.701 58.200 0.090 0.000 1.003 323 S CB -0.312 62.935 63.200 0.079 0.000 0.813 323 S HN 0.623 nan 8.310 nan 0.000 0.477 324 V N -1.349 118.595 119.914 0.050 0.000 3.444 324 V HA 0.439 4.559 4.120 0.001 0.000 0.308 324 V C -0.015 176.125 176.094 0.078 0.000 1.371 324 V CA -0.158 62.180 62.300 0.063 0.000 1.141 324 V CB -0.726 31.113 31.823 0.025 0.000 1.037 324 V HN 0.259 nan 8.190 nan 0.000 0.433 325 M N 2.690 122.339 119.600 0.080 0.000 2.508 325 M HA 0.536 5.016 4.480 0.001 0.000 0.327 325 M C -0.159 176.273 176.300 0.221 0.000 1.160 325 M CA -0.285 55.093 55.300 0.129 0.000 0.980 325 M CB 1.978 34.574 32.600 -0.007 0.000 1.693 325 M HN 0.560 nan 8.290 nan 0.000 0.452 326 N N 0.423 119.319 118.700 0.326 0.000 3.102 326 N HA 0.408 5.148 4.740 0.001 0.000 0.299 326 N C -0.065 175.625 175.510 0.301 0.000 1.482 326 N CA -0.964 52.252 53.050 0.276 0.000 0.785 326 N CB 1.488 40.128 38.487 0.257 0.000 1.680 326 N HN 0.718 nan 8.380 nan 0.000 0.594 327 K N -0.771 119.742 120.400 0.189 0.000 2.152 327 K HA -0.110 4.210 4.320 0.001 0.000 0.206 327 K C 0.055 176.661 176.600 0.010 0.000 1.048 327 K CA 1.714 58.065 56.287 0.106 0.000 0.933 327 K CB -0.163 32.374 32.500 0.063 0.000 0.721 327 K HN 0.442 nan 8.250 nan 0.000 0.447 328 D N 0.334 120.794 120.400 0.100 0.000 2.360 328 D HA 0.160 4.801 4.640 0.001 0.000 0.210 328 D C 0.842 177.218 176.300 0.127 0.000 1.047 328 D CA 0.780 54.827 54.000 0.078 0.000 0.854 328 D CB 1.194 42.076 40.800 0.137 0.000 0.936 328 D HN 0.480 nan 8.370 nan 0.000 0.514 329 G N 0.659 109.582 108.800 0.205 0.000 2.360 329 G HA2 0.431 4.392 3.960 0.001 0.000 0.276 329 G HA3 0.431 4.392 3.960 0.001 0.000 0.276 329 G C -1.617 173.271 174.900 -0.020 0.000 1.256 329 G CA -0.335 44.752 45.100 -0.021 0.000 0.890 329 G HN 0.094 nan 8.290 nan 0.000 0.486 330 M N -0.898 118.290 119.600 -0.687 0.000 2.603 330 M HA 0.719 5.200 4.480 0.001 0.000 0.275 330 M C -1.469 174.529 176.300 -0.504 0.000 1.226 330 M CA -0.948 54.139 55.300 -0.356 0.000 0.870 330 M CB 1.696 34.220 32.600 -0.126 0.000 1.716 330 M HN 0.469 nan 8.290 nan 0.000 0.482 331 L N 2.462 123.627 121.223 -0.097 0.000 2.439 331 L HA 0.669 5.010 4.340 0.001 0.000 0.269 331 L C 0.027 176.876 176.870 -0.035 0.000 1.179 331 L CA -0.647 54.212 54.840 0.032 0.000 0.828 331 L CB 1.091 43.219 42.059 0.116 0.000 1.106 331 L HN 0.671 nan 8.230 nan 0.000 0.467 332 V N -0.154 119.761 119.914 0.002 0.000 3.160 332 V HA 0.838 4.959 4.120 0.001 0.000 0.310 332 V C 0.224 176.290 176.094 -0.048 0.000 1.181 332 V CA -0.650 61.625 62.300 -0.041 0.000 1.047 332 V CB 1.531 33.350 31.823 -0.006 0.000 1.068 332 V HN 1.038 nan 8.190 nan 0.000 0.441 333 A N 1.473 124.190 122.820 -0.172 0.000 2.312 333 A HA -0.164 4.157 4.320 0.001 0.000 0.286 333 A C 0.309 177.834 177.584 -0.100 0.000 1.425 333 A CA 1.234 53.127 52.037 -0.240 0.000 0.748 333 A CB -2.625 16.379 19.000 0.005 0.000 1.126 333 A HN 2.304 nan 8.150 nan 0.000 0.368 334 Y N -2.888 117.432 120.300 0.034 0.000 3.234 334 Y HA -0.128 4.422 4.550 0.001 0.000 0.207 334 Y C 1.938 177.868 175.900 0.051 0.000 1.316 334 Y CA 1.616 59.735 58.100 0.032 0.000 1.309 334 Y CB -1.895 36.579 38.460 0.023 0.000 1.408 334 Y HN 2.410 nan 8.280 nan 0.000 0.544 335 G N -1.024 107.859 108.800 0.137 0.000 2.189 335 G HA2 -0.439 3.521 3.960 0.001 0.000 0.267 335 G HA3 -0.439 3.521 3.960 0.001 0.000 0.267 335 G C 0.835 175.829 174.900 0.158 0.000 0.975 335 G CA 0.709 45.895 45.100 0.144 0.000 0.644 335 G HN 0.637 nan 8.290 nan 0.000 0.537 336 N N 0.151 118.951 118.700 0.167 0.000 2.416 336 N HA 0.368 5.109 4.740 0.001 0.000 0.177 336 N C 1.259 176.889 175.510 0.200 0.000 1.036 336 N CA 0.614 53.766 53.050 0.170 0.000 0.901 336 N CB 0.243 38.833 38.487 0.172 0.000 0.976 336 N HN 0.631 nan 8.380 nan 0.000 0.444 337 G N -0.453 108.468 108.800 0.200 0.000 2.730 337 G HA2 0.610 4.571 3.960 0.001 0.000 0.289 337 G HA3 0.610 4.571 3.960 0.001 0.000 0.289 337 G C -1.924 173.135 174.900 0.264 0.000 1.341 337 G CA -0.457 44.792 45.100 0.248 0.000 0.932 337 G HN 0.078 nan 8.290 nan 0.000 0.481 338 F N 0.658 120.649 119.950 0.069 0.000 2.787 338 F HA 0.559 5.087 4.527 0.001 0.000 0.340 338 F C -1.040 174.792 175.800 0.053 0.000 1.232 338 F CA -0.941 57.095 58.000 0.059 0.000 1.051 338 F CB 1.366 40.391 39.000 0.042 0.000 1.330 338 F HN 0.418 nan 8.300 nan 0.000 0.522 339 I N 6.129 126.540 120.570 -0.265 0.000 2.353 339 I HA 0.356 4.526 4.170 0.001 0.000 0.293 339 I C 0.205 176.219 176.117 -0.170 0.000 0.992 339 I CA -0.232 61.032 61.300 -0.061 0.000 1.268 339 I CB 1.385 39.425 38.000 0.067 0.000 1.387 339 I HN 0.769 nan 8.210 nan 0.000 0.478 340 T N 3.570 118.191 114.554 0.111 0.000 2.899 340 T HA 0.206 4.556 4.350 0.001 0.000 0.295 340 T C 1.081 175.830 174.700 0.083 0.000 1.033 340 T CA -0.366 61.825 62.100 0.153 0.000 1.084 340 T CB 1.263 70.276 68.868 0.242 0.000 0.979 340 T HN 0.788 nan 8.240 nan 0.000 0.532 341 R N 0.349 120.798 120.500 -0.085 0.000 2.115 341 R HA -0.061 4.279 4.340 0.001 0.000 0.226 341 R C 2.032 178.267 176.300 -0.109 0.000 1.100 341 R CA 0.921 56.834 56.100 -0.311 0.000 0.980 341 R CB -0.075 29.762 30.300 -0.772 0.000 0.875 341 R HN 0.703 nan 8.270 nan 0.000 0.445 342 E N 0.091 120.286 120.200 -0.007 0.000 2.072 342 E HA -0.174 4.177 4.350 0.001 0.000 0.190 342 E C 1.580 178.266 176.600 0.143 0.000 0.982 342 E CA 0.762 57.191 56.400 0.048 0.000 0.803 342 E CB -0.336 29.399 29.700 0.057 0.000 0.755 342 E HN 0.252 nan 8.360 nan 0.000 0.453 343 F N 1.821 121.788 119.950 0.029 0.000 2.069 343 F HA -0.192 4.335 4.527 0.001 0.000 0.298 343 F C 2.141 177.971 175.800 0.051 0.000 1.113 343 F CA 1.203 59.233 58.000 0.049 0.000 1.214 343 F CB -0.724 38.313 39.000 0.061 0.000 0.978 343 F HN -0.064 nan 8.300 nan 0.000 0.474 344 L N 0.514 121.699 121.223 -0.063 0.000 2.043 344 L HA -0.297 4.043 4.340 0.001 0.000 0.212 344 L C 2.376 179.201 176.870 -0.075 0.000 1.075 344 L CA 2.200 56.960 54.840 -0.133 0.000 0.752 344 L CB -0.829 41.258 42.059 0.048 0.000 0.891 344 L HN 0.205 nan 8.230 nan 0.000 0.432 345 K N -0.475 119.914 120.400 -0.017 0.000 2.486 345 K HA -0.006 4.314 4.320 0.001 0.000 0.194 345 K C 1.639 178.242 176.600 0.004 0.000 1.033 345 K CA 1.088 57.377 56.287 0.002 0.000 1.004 345 K CB -0.173 32.331 32.500 0.006 0.000 0.798 345 K HN 0.293 nan 8.250 nan 0.000 0.495 346 S N 0.654 116.353 115.700 -0.001 0.000 2.634 346 S HA 0.183 4.653 4.470 0.001 0.000 0.221 346 S C 0.526 175.120 174.600 -0.009 0.000 0.952 346 S CA -0.686 57.532 58.200 0.029 0.000 0.930 346 S CB -0.373 62.894 63.200 0.110 0.000 0.780 346 S HN 0.125 nan 8.310 nan 0.000 0.498 347 L N 1.603 122.791 121.223 -0.059 0.000 2.416 347 L HA 0.481 4.821 4.340 0.001 0.000 0.262 347 L C 0.931 177.816 176.870 0.024 0.000 1.093 347 L CA -1.105 53.697 54.840 -0.062 0.000 0.801 347 L CB 0.682 42.679 42.059 -0.103 0.000 1.191 347 L HN 0.215 nan 8.230 nan 0.000 0.459 348 R N 2.106 122.630 120.500 0.039 0.000 2.401 348 R HA 0.109 4.450 4.340 0.001 0.000 0.299 348 R C -0.259 176.151 176.300 0.184 0.000 1.064 348 R CA -0.378 55.773 56.100 0.085 0.000 1.000 348 R CB 0.506 30.842 30.300 0.060 0.000 0.973 348 R HN 0.493 nan 8.270 nan 0.000 0.438 349 K N 4.506 124.975 120.400 0.114 0.000 2.440 349 K HA -0.004 4.317 4.320 0.001 0.000 0.270 349 K C -1.451 175.202 176.600 0.087 0.000 0.980 349 K CA -0.915 55.420 56.287 0.080 0.000 0.953 349 K CB 0.633 33.148 32.500 0.024 0.000 0.925 349 K HN 0.560 nan 8.250 nan 0.000 0.497 350 P HA -0.061 nan 4.420 nan 0.000 0.245 350 P C 0.669 177.848 177.300 -0.203 0.000 1.212 350 P CA 0.715 63.712 63.100 -0.171 0.000 0.774 350 P CB 0.157 31.698 31.700 -0.265 0.000 0.999 351 F N 1.835 121.780 119.950 -0.008 0.000 2.069 351 F HA -0.223 4.304 4.527 0.000 0.000 0.298 351 F C 2.734 178.532 175.800 -0.003 0.000 1.113 351 F CA 1.852 59.856 58.000 0.007 0.000 1.214 351 F CB -1.825 37.176 39.000 0.001 0.000 0.978 351 F HN 0.093 nan 8.300 nan 0.000 0.474 352 C N -0.740 118.657 119.300 0.163 0.000 2.413 352 C HA -0.144 4.317 4.460 0.001 0.000 0.292 352 C C 1.595 176.618 174.990 0.055 0.000 1.435 352 C CA 0.500 59.563 59.018 0.075 0.000 1.791 352 C CB -1.406 26.361 27.740 0.046 0.000 1.784 352 C HN 0.428 nan 8.230 nan 0.000 0.548 353 D N 0.523 120.945 120.400 0.036 0.000 2.369 353 D HA 0.242 4.882 4.640 0.001 0.000 0.211 353 D C 1.857 178.168 176.300 0.018 0.000 1.077 353 D CA 0.166 54.178 54.000 0.018 0.000 0.842 353 D CB 0.068 40.862 40.800 -0.011 0.000 0.947 353 D HN 0.552 nan 8.370 nan 0.000 0.509 354 I N 0.572 121.162 120.570 0.034 0.000 2.133 354 I HA -0.204 3.967 4.170 0.001 0.000 0.238 354 I C 2.235 178.392 176.117 0.066 0.000 1.074 354 I CA 0.901 62.230 61.300 0.048 0.000 1.342 354 I CB -0.070 37.981 38.000 0.086 0.000 1.053 354 I HN -0.056 nan 8.210 nan 0.000 0.404 355 M N -0.126 119.537 119.600 0.105 0.000 2.349 355 M HA -0.099 4.382 4.480 0.001 0.000 0.266 355 M C 2.066 178.497 176.300 0.217 0.000 1.076 355 M CA 1.192 56.560 55.300 0.113 0.000 1.126 355 M CB -1.118 31.604 32.600 0.203 0.000 1.392 355 M HN 0.098 nan 8.290 nan 0.000 0.440 356 E N 1.036 121.371 120.200 0.224 0.000 2.070 356 E HA -0.146 4.204 4.350 0.001 0.000 0.197 356 E C -0.873 175.829 176.600 0.170 0.000 1.004 356 E CA 1.676 58.213 56.400 0.228 0.000 0.805 356 E CB -1.285 28.480 29.700 0.109 0.000 0.744 356 E HN 0.283 nan 8.360 nan 0.000 0.451 357 P HA -0.019 nan 4.420 nan 0.000 0.236 357 P C 0.562 177.861 177.300 -0.002 0.000 1.177 357 P CA 0.918 64.038 63.100 0.032 0.000 0.773 357 P CB 0.262 31.951 31.700 -0.018 0.000 0.878 358 K N -0.917 119.441 120.400 -0.070 0.000 2.186 358 K HA 0.082 4.403 4.320 0.001 0.000 0.202 358 K C 1.665 178.216 176.600 -0.081 0.000 1.052 358 K CA 0.934 57.113 56.287 -0.180 0.000 0.965 358 K CB -0.867 31.432 32.500 -0.335 0.000 0.746 358 K HN 0.022 nan 8.250 nan 0.000 0.457 359 F N 1.570 121.540 119.950 0.033 0.000 2.234 359 F HA -0.149 4.379 4.527 0.001 0.000 0.299 359 F C 1.775 177.615 175.800 0.068 0.000 1.087 359 F CA 1.233 59.265 58.000 0.053 0.000 1.340 359 F CB -0.139 38.882 39.000 0.035 0.000 1.031 359 F HN 0.063 nan 8.300 nan 0.000 0.500 360 D N -0.414 120.124 120.400 0.230 0.000 2.084 360 D HA -0.216 4.424 4.640 0.001 0.000 0.196 360 D C 2.174 178.561 176.300 0.145 0.000 0.985 360 D CA 1.220 55.315 54.000 0.158 0.000 0.826 360 D CB -0.704 40.168 40.800 0.120 0.000 0.978 360 D HN 0.235 nan 8.370 nan 0.000 0.456 361 F N 1.878 121.842 119.950 0.023 0.000 2.126 361 F HA -0.231 4.297 4.527 0.002 0.000 0.299 361 F C 2.185 178.028 175.800 0.072 0.000 1.096 361 F CA 1.808 59.822 58.000 0.024 0.000 1.255 361 F CB -0.251 38.720 39.000 -0.049 0.000 0.997 361 F HN -0.072 nan 8.300 nan 0.000 0.479 362 A N 0.638 123.581 122.820 0.205 0.000 1.883 362 A HA -0.215 4.106 4.320 0.001 0.000 0.217 362 A C 2.174 179.808 177.584 0.084 0.000 1.186 362 A CA 2.111 54.236 52.037 0.148 0.000 0.624 362 A CB -0.727 18.343 19.000 0.117 0.000 0.822 362 A HN 0.421 nan 8.150 nan 0.000 0.444 363 M N -0.033 119.622 119.600 0.091 0.000 2.108 363 M HA -0.130 4.351 4.480 0.001 0.000 0.261 363 M C 1.884 178.177 176.300 -0.011 0.000 1.066 363 M CA 1.647 56.984 55.300 0.062 0.000 1.107 363 M CB -1.365 31.283 32.600 0.080 0.000 1.356 363 M HN 0.395 nan 8.290 nan 0.000 0.406 364 K N -1.259 119.105 120.400 -0.059 0.000 2.155 364 K HA -0.088 4.232 4.320 0.001 0.000 0.203 364 K C 1.976 178.461 176.600 -0.192 0.000 1.052 364 K CA 0.953 57.168 56.287 -0.119 0.000 0.948 364 K CB -0.242 32.180 32.500 -0.130 0.000 0.728 364 K HN 0.165 nan 8.250 nan 0.000 0.448 365 F N 2.191 121.880 119.950 -0.434 0.000 2.234 365 F HA -0.072 4.456 4.527 0.001 0.000 0.296 365 F C 1.747 177.395 175.800 -0.253 0.000 1.089 365 F CA 1.015 58.731 58.000 -0.474 0.000 1.343 365 F CB 0.098 38.663 39.000 -0.724 0.000 1.040 365 F HN -0.003 nan 8.300 nan 0.000 0.498 366 N N 0.659 119.353 118.700 -0.011 0.000 2.270 366 N HA -0.085 4.656 4.740 0.001 0.000 0.181 366 N C 1.925 177.368 175.510 -0.111 0.000 1.016 366 N CA 1.124 54.159 53.050 -0.025 0.000 0.870 366 N CB -0.603 37.916 38.487 0.053 0.000 0.979 366 N HN 0.348 nan 8.380 nan 0.000 0.431 367 A N 0.909 123.657 122.820 -0.121 0.000 2.070 367 A HA -0.040 4.281 4.320 0.001 0.000 0.220 367 A C 2.160 179.639 177.584 -0.176 0.000 1.159 367 A CA 0.704 52.671 52.037 -0.117 0.000 0.656 367 A CB -0.589 18.353 19.000 -0.096 0.000 0.800 367 A HN 0.237 nan 8.150 nan 0.000 0.453 368 L N -1.284 119.765 121.223 -0.290 0.000 2.362 368 L HA -0.095 4.245 4.340 0.001 0.000 0.219 368 L C 0.526 177.201 176.870 -0.325 0.000 1.134 368 L CA 0.967 55.591 54.840 -0.359 0.000 0.807 368 L CB -0.594 41.123 42.059 -0.571 0.000 0.927 368 L HN 0.498 nan 8.230 nan 0.000 0.447 369 E N 0.108 120.164 120.200 -0.241 0.000 2.637 369 E HA -0.207 4.143 4.350 0.001 0.000 0.265 369 E C -0.155 176.376 176.600 -0.114 0.000 1.073 369 E CA -0.018 56.302 56.400 -0.133 0.000 0.778 369 E CB -1.682 27.980 29.700 -0.064 0.000 1.362 369 E HN 0.440 nan 8.360 nan 0.000 0.413 370 L N 0.996 122.089 121.223 -0.217 0.000 2.473 370 L HA 0.168 4.509 4.340 0.001 0.000 0.268 370 L C 0.986 177.863 176.870 0.010 0.000 1.215 370 L CA 0.196 54.950 54.840 -0.144 0.000 0.823 370 L CB 0.169 42.067 42.059 -0.268 0.000 1.099 370 L HN 0.125 nan 8.230 nan 0.000 0.483 371 D N -1.523 118.921 120.400 0.074 0.000 2.621 371 D HA 0.159 4.799 4.640 0.001 0.000 0.255 371 D C 0.206 176.529 176.300 0.037 0.000 1.122 371 D CA -0.656 53.386 54.000 0.069 0.000 1.096 371 D CB 0.600 41.442 40.800 0.069 0.000 1.282 371 D HN 0.330 nan 8.370 nan 0.000 0.619 372 D N -0.619 119.827 120.400 0.076 0.000 2.149 372 D HA -0.167 4.474 4.640 0.001 0.000 0.198 372 D C 1.950 178.166 176.300 -0.140 0.000 0.990 372 D CA 1.905 55.951 54.000 0.076 0.000 0.839 372 D CB -0.191 40.844 40.800 0.391 0.000 0.948 372 D HN 0.478 nan 8.370 nan 0.000 0.460 373 S N 0.747 116.250 115.700 -0.329 0.000 2.383 373 S HA -0.145 4.325 4.470 0.001 0.000 0.227 373 S C 1.525 175.891 174.600 -0.390 0.000 1.026 373 S CA 0.912 58.647 58.200 -0.776 0.000 0.981 373 S CB -0.037 62.692 63.200 -0.785 0.000 0.818 373 S HN 0.074 nan 8.310 nan 0.000 0.472 374 D N 2.165 122.504 120.400 -0.101 0.000 2.077 374 D HA 0.016 4.656 4.640 0.001 0.000 0.196 374 D C 2.077 178.367 176.300 -0.017 0.000 0.986 374 D CA 1.425 55.438 54.000 0.023 0.000 0.829 374 D CB -0.486 40.370 40.800 0.093 0.000 0.983 374 D HN 0.445 nan 8.370 nan 0.000 0.453 375 I N 1.815 122.346 120.570 -0.064 0.000 2.194 375 I HA -0.321 3.850 4.170 0.001 0.000 0.246 375 I C 2.693 178.719 176.117 -0.152 0.000 1.093 375 I CA 1.369 62.651 61.300 -0.030 0.000 1.355 375 I CB -0.495 37.467 38.000 -0.064 0.000 1.046 375 I HN 0.008 nan 8.210 nan 0.000 0.413 376 S N 1.775 117.192 115.700 -0.471 0.000 2.359 376 S HA -0.205 4.265 4.470 0.001 0.000 0.223 376 S C 2.006 176.659 174.600 0.088 0.000 1.039 376 S CA 1.316 59.304 58.200 -0.352 0.000 1.042 376 S CB -1.077 62.025 63.200 -0.164 0.000 0.915 376 S HN 0.451 nan 8.310 nan 0.000 0.439 377 L N -0.414 120.845 121.223 0.060 0.000 2.093 377 L HA 0.031 4.372 4.340 0.001 0.000 0.208 377 L C 2.567 179.559 176.870 0.204 0.000 1.085 377 L CA 1.552 56.469 54.840 0.128 0.000 0.755 377 L CB -0.667 41.420 42.059 0.047 0.000 0.904 377 L HN 0.280 nan 8.230 nan 0.000 0.435 378 F N 0.470 120.465 119.950 0.076 0.000 2.126 378 F HA -0.207 4.321 4.527 0.001 0.000 0.299 378 F C 2.238 178.113 175.800 0.125 0.000 1.096 378 F CA 1.515 59.586 58.000 0.120 0.000 1.255 378 F CB -0.268 38.819 39.000 0.144 0.000 0.997 378 F HN -0.254 nan 8.300 nan 0.000 0.479 379 V N 0.297 120.292 119.914 0.134 0.000 2.427 379 V HA -0.256 3.865 4.120 0.001 0.000 0.248 379 V C 2.721 178.909 176.094 0.156 0.000 1.051 379 V CA 1.601 63.939 62.300 0.065 0.000 1.048 379 V CB -1.507 30.356 31.823 0.068 0.000 0.666 379 V HN 0.469 nan 8.190 nan 0.000 0.456 380 A N 0.217 123.203 122.820 0.277 0.000 1.877 380 A HA -0.145 4.175 4.320 0.001 0.000 0.216 380 A C 2.444 180.085 177.584 0.096 0.000 1.186 380 A CA 2.152 54.324 52.037 0.225 0.000 0.620 380 A CB -0.851 18.260 19.000 0.184 0.000 0.822 380 A HN 0.566 nan 8.150 nan 0.000 0.443 381 A N -0.205 122.647 122.820 0.053 0.000 1.933 381 A HA -0.097 4.223 4.320 0.001 0.000 0.218 381 A C 2.125 179.677 177.584 -0.054 0.000 1.175 381 A CA 1.543 53.589 52.037 0.014 0.000 0.628 381 A CB -0.604 18.413 19.000 0.029 0.000 0.814 381 A HN 0.515 nan 8.150 nan 0.000 0.444 382 I N -0.554 119.921 120.570 -0.158 0.000 2.226 382 I HA -0.249 3.921 4.170 0.001 0.000 0.245 382 I C 2.318 178.421 176.117 -0.023 0.000 1.100 382 I CA 1.318 62.520 61.300 -0.163 0.000 1.374 382 I CB -0.246 37.594 38.000 -0.267 0.000 1.057 382 I HN 0.321 nan 8.210 nan 0.000 0.413 383 I N -0.011 120.578 120.570 0.031 0.000 2.286 383 I HA -0.230 3.941 4.170 0.001 0.000 0.245 383 I C 1.171 177.363 176.117 0.126 0.000 1.104 383 I CA 0.797 62.152 61.300 0.093 0.000 1.397 383 I CB -0.125 37.940 38.000 0.108 0.000 1.072 383 I HN 0.262 nan 8.210 nan 0.000 0.417 384 C N 1.562 120.925 119.300 0.106 0.000 3.089 384 C HA 0.200 4.660 4.460 0.001 0.000 0.548 384 C C 0.838 175.860 174.990 0.053 0.000 1.205 384 C CA -1.176 57.900 59.018 0.097 0.000 1.398 384 C CB -1.807 25.985 27.740 0.087 0.000 1.764 384 C HN 0.481 nan 8.230 nan 0.000 0.638 385 C N 1.515 120.844 119.300 0.048 0.000 2.281 385 C HA 0.525 4.985 4.460 0.001 0.000 0.336 385 C C 1.751 176.748 174.990 0.012 0.000 1.217 385 C CA -0.075 58.959 59.018 0.027 0.000 1.730 385 C CB -0.862 26.893 27.740 0.025 0.000 2.338 385 C HN 0.902 nan 8.230 nan 0.000 0.521 386 G N 3.677 112.481 108.800 0.007 0.000 3.061 386 G HA2 0.009 3.970 3.960 0.001 0.000 0.208 386 G HA3 0.009 3.970 3.960 0.001 0.000 0.208 386 G C 0.615 175.505 174.900 -0.016 0.000 1.175 386 G CA 0.285 45.382 45.100 -0.006 0.000 0.812 386 G HN 0.896 nan 8.290 nan 0.000 0.523 387 D N 0.105 120.491 120.400 -0.022 0.000 2.440 387 D HA 0.084 4.724 4.640 0.001 0.000 0.216 387 D C 0.568 176.815 176.300 -0.089 0.000 1.150 387 D CA -0.255 53.722 54.000 -0.038 0.000 0.832 387 D CB 0.731 41.520 40.800 -0.019 0.000 0.992 387 D HN 0.024 nan 8.370 nan 0.000 0.502 388 R N 1.801 122.228 120.500 -0.121 0.000 2.438 388 R HA 0.308 4.649 4.340 0.001 0.000 0.287 388 R C -2.369 173.752 176.300 -0.299 0.000 1.077 388 R CA -1.946 53.982 56.100 -0.287 0.000 1.034 388 R CB -0.416 29.745 30.300 -0.232 0.000 0.993 388 R HN -0.046 nan 8.270 nan 0.000 0.459 389 P HA 0.027 nan 4.420 nan 0.000 0.266 389 P C 0.720 177.939 177.300 -0.134 0.000 1.195 389 P CA 0.717 63.664 63.100 -0.256 0.000 0.768 389 P CB 0.524 32.061 31.700 -0.271 0.000 0.838 390 G N 1.494 110.262 108.800 -0.054 0.000 2.205 390 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 390 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 390 G C 0.152 175.045 174.900 -0.012 0.000 0.980 390 G CA -0.291 44.802 45.100 -0.011 0.000 0.632 390 G HN 0.476 nan 8.290 nan 0.000 0.533 391 L N 0.138 121.342 121.223 -0.032 0.000 2.514 391 L HA 0.225 4.566 4.340 0.001 0.000 0.280 391 L C 1.747 178.606 176.870 -0.019 0.000 1.223 391 L CA -0.047 54.778 54.840 -0.027 0.000 0.864 391 L CB 0.667 42.703 42.059 -0.038 0.000 1.118 391 L HN 0.278 nan 8.230 nan 0.000 0.494 392 L N 3.206 124.419 121.223 -0.017 0.000 2.370 392 L HA 0.158 4.499 4.340 0.001 0.000 0.191 392 L C 1.355 178.221 176.870 -0.006 0.000 1.203 392 L CA 1.008 55.841 54.840 -0.011 0.000 0.825 392 L CB -0.391 41.661 42.059 -0.011 0.000 1.048 392 L HN 0.577 nan 8.230 nan 0.000 0.487 393 N N 0.673 119.371 118.700 -0.004 0.000 3.105 393 N HA -0.068 4.672 4.740 0.001 0.000 0.309 393 N C 1.200 176.722 175.510 0.021 0.000 1.291 393 N CA 0.471 53.531 53.050 0.017 0.000 1.153 393 N CB -0.321 38.187 38.487 0.036 0.000 1.447 393 N HN 0.349 nan 8.380 nan 0.000 0.555 394 V N 0.030 119.948 119.914 0.007 0.000 3.330 394 V HA -0.029 4.092 4.120 0.001 0.000 0.273 394 V C 1.587 177.691 176.094 0.018 0.000 1.179 394 V CA 1.985 64.286 62.300 0.003 0.000 1.174 394 V CB -0.501 31.318 31.823 -0.006 0.000 0.794 394 V HN 0.438 nan 8.190 nan 0.000 0.527 395 G N -1.544 107.278 108.800 0.037 0.000 2.490 395 G HA2 -0.112 3.849 3.960 0.001 0.000 0.211 395 G HA3 -0.112 3.849 3.960 0.001 0.000 0.211 395 G C 1.483 176.441 174.900 0.097 0.000 1.159 395 G CA 0.643 45.772 45.100 0.049 0.000 0.819 395 G HN 0.666 nan 8.290 nan 0.000 0.539 396 H N 0.091 119.150 119.070 -0.018 0.000 2.462 396 H HA 0.132 4.688 4.556 0.001 0.000 0.292 396 H C 2.418 177.736 175.328 -0.015 0.000 1.049 396 H CA 0.445 56.482 56.048 -0.019 0.000 1.334 396 H CB 0.134 29.878 29.762 -0.029 0.000 1.404 396 H HN 0.303 nan 8.280 nan 0.000 0.544 397 I N 0.717 121.268 120.570 -0.031 0.000 2.353 397 I HA -0.199 3.971 4.170 0.001 0.000 0.248 397 I C 2.059 178.153 176.117 -0.039 0.000 1.119 397 I CA 1.081 62.322 61.300 -0.098 0.000 1.417 397 I CB -0.177 37.785 38.000 -0.064 0.000 1.078 397 I HN 0.333 nan 8.210 nan 0.000 0.421 398 E N 1.348 121.549 120.200 0.002 0.000 2.153 398 E HA -0.238 4.112 4.350 0.001 0.000 0.194 398 E C 2.022 178.638 176.600 0.026 0.000 0.988 398 E CA 1.220 57.631 56.400 0.018 0.000 0.811 398 E CB -0.028 29.687 29.700 0.025 0.000 0.746 398 E HN 0.573 nan 8.360 nan 0.000 0.466 399 K N 0.224 120.645 120.400 0.036 0.000 2.365 399 K HA 0.027 4.348 4.320 0.001 0.000 0.197 399 K C 2.012 178.626 176.600 0.023 0.000 1.042 399 K CA 0.573 56.886 56.287 0.044 0.000 0.987 399 K CB 0.025 32.572 32.500 0.079 0.000 0.779 399 K HN 0.061 nan 8.250 nan 0.000 0.484 400 M N 1.499 121.084 119.600 -0.025 0.000 2.156 400 M HA -0.157 4.324 4.480 0.001 0.000 0.264 400 M C 2.510 178.813 176.300 0.005 0.000 1.067 400 M CA 1.671 56.940 55.300 -0.051 0.000 1.131 400 M CB 0.101 32.609 32.600 -0.154 0.000 1.368 400 M HN 0.326 nan 8.290 nan 0.000 0.416 401 Q N 0.094 119.903 119.800 0.016 0.000 2.172 401 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 401 Q C 1.743 177.786 176.000 0.071 0.000 0.964 401 Q CA 1.673 57.505 55.803 0.047 0.000 0.855 401 Q CB -0.116 28.649 28.738 0.044 0.000 0.918 401 Q HN 0.594 nan 8.270 nan 0.000 0.444 402 E N -0.670 119.565 120.200 0.058 0.000 2.077 402 E HA -0.161 4.190 4.350 0.001 0.000 0.193 402 E C 1.799 178.446 176.600 0.079 0.000 0.989 402 E CA 1.193 57.632 56.400 0.066 0.000 0.800 402 E CB -0.301 29.420 29.700 0.036 0.000 0.746 402 E HN 0.576 nan 8.360 nan 0.000 0.452 403 G N 0.867 109.704 108.800 0.063 0.000 2.408 403 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 403 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 403 G C 1.553 176.533 174.900 0.133 0.000 1.150 403 G CA 0.601 45.752 45.100 0.083 0.000 0.776 403 G HN 0.209 nan 8.290 nan 0.000 0.542 404 I N 0.271 120.905 120.570 0.107 0.000 2.286 404 I HA -0.096 4.075 4.170 0.001 0.000 0.245 404 I C 2.688 178.889 176.117 0.141 0.000 1.104 404 I CA 0.280 61.647 61.300 0.111 0.000 1.397 404 I CB -0.242 37.813 38.000 0.093 0.000 1.072 404 I HN -0.010 nan 8.210 nan 0.000 0.417 405 V N 0.672 120.685 119.914 0.165 0.000 2.407 405 V HA -0.324 3.797 4.120 0.001 0.000 0.248 405 V C 2.492 178.669 176.094 0.138 0.000 1.055 405 V CA 2.209 64.640 62.300 0.219 0.000 1.049 405 V CB -0.810 31.173 31.823 0.267 0.000 0.662 405 V HN 0.482 nan 8.190 nan 0.000 0.455 406 H N 1.135 120.218 119.070 0.022 0.000 2.253 406 H HA -0.190 4.366 4.556 0.001 0.000 0.296 406 H C 2.229 177.546 175.328 -0.018 0.000 1.067 406 H CA 2.969 58.998 56.048 -0.031 0.000 1.245 406 H CB -0.639 29.119 29.762 -0.006 0.000 1.364 406 H HN 0.232 nan 8.280 nan 0.000 0.494 407 V N -0.452 119.481 119.914 0.032 0.000 2.527 407 V HA -0.234 3.886 4.120 0.001 0.000 0.255 407 V C 2.433 178.528 176.094 0.001 0.000 1.081 407 V CA 2.037 64.323 62.300 -0.023 0.000 1.092 407 V CB -1.265 30.591 31.823 0.056 0.000 0.673 407 V HN 0.415 nan 8.190 nan 0.000 0.470 408 L N 0.229 121.480 121.223 0.047 0.000 2.068 408 L HA 0.066 4.407 4.340 0.001 0.000 0.204 408 L C 2.688 179.604 176.870 0.076 0.000 1.076 408 L CA 2.007 56.922 54.840 0.126 0.000 0.753 408 L CB -0.922 41.277 42.059 0.234 0.000 0.910 408 L HN 0.237 nan 8.230 nan 0.000 0.439 409 R N -0.490 119.928 120.500 -0.136 0.000 2.088 409 R HA -0.175 4.166 4.340 0.001 0.000 0.232 409 R C 2.357 178.541 176.300 -0.194 0.000 1.136 409 R CA 2.347 58.227 56.100 -0.366 0.000 0.926 409 R CB -0.696 29.181 30.300 -0.705 0.000 0.837 409 R HN 0.404 nan 8.270 nan 0.000 0.429 410 L N -0.378 120.699 121.223 -0.244 0.000 2.051 410 L HA -0.289 4.052 4.340 0.001 0.000 0.214 410 L C 2.824 179.647 176.870 -0.078 0.000 1.076 410 L CA 1.645 56.370 54.840 -0.190 0.000 0.758 410 L CB -0.717 41.175 42.059 -0.278 0.000 0.890 410 L HN 0.456 nan 8.230 nan 0.000 0.433 411 H N 0.182 119.193 119.070 -0.099 0.000 2.428 411 H HA -0.085 4.471 4.556 0.001 0.000 0.296 411 H C 2.225 177.545 175.328 -0.012 0.000 1.062 411 H CA 1.230 57.246 56.048 -0.054 0.000 1.350 411 H CB 0.265 30.005 29.762 -0.037 0.000 1.403 411 H HN 0.317 nan 8.280 nan 0.000 0.533 412 L N 0.388 121.634 121.223 0.038 0.000 2.072 412 L HA -0.171 4.170 4.340 0.001 0.000 0.205 412 L C 2.797 179.668 176.870 0.001 0.000 1.079 412 L CA 0.980 55.864 54.840 0.074 0.000 0.752 412 L CB -0.351 41.797 42.059 0.148 0.000 0.906 412 L HN 0.292 nan 8.230 nan 0.000 0.436 413 Q N -0.291 119.483 119.800 -0.044 0.000 2.124 413 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 413 Q C 2.334 178.273 176.000 -0.101 0.000 0.977 413 Q CA 1.896 57.662 55.803 -0.061 0.000 0.850 413 Q CB -0.142 28.552 28.738 -0.072 0.000 0.901 413 Q HN 0.513 nan 8.270 nan 0.000 0.429 414 S N 0.727 116.334 115.700 -0.155 0.000 2.406 414 S HA -0.081 4.390 4.470 0.001 0.000 0.224 414 S C 1.554 175.993 174.600 -0.267 0.000 1.030 414 S CA 0.883 58.971 58.200 -0.187 0.000 0.958 414 S CB -0.242 62.847 63.200 -0.185 0.000 0.811 414 S HN 0.393 nan 8.310 nan 0.000 0.489 415 N N 0.652 119.111 118.700 -0.401 0.000 2.250 415 N HA -0.053 4.688 4.740 0.001 0.000 0.181 415 N C -0.282 174.823 175.510 -0.675 0.000 1.017 415 N CA 0.660 53.371 53.050 -0.565 0.000 0.866 415 N CB 0.146 38.193 38.487 -0.733 0.000 0.985 415 N HN 0.404 nan 8.380 nan 0.000 0.429 416 H N -0.545 118.429 119.070 -0.161 0.000 2.386 416 H HA 0.222 4.779 4.556 0.001 0.000 0.232 416 H C -1.803 173.464 175.328 -0.102 0.000 1.416 416 H CA -1.457 54.522 56.048 -0.114 0.000 1.285 416 H CB 1.264 30.965 29.762 -0.101 0.000 1.625 416 H HN 0.263 nan 8.280 nan 0.000 0.521 417 P HA -0.221 nan 4.420 nan 0.000 0.217 417 P C 0.386 177.655 177.300 -0.052 0.000 1.148 417 P CA 1.361 64.427 63.100 -0.057 0.000 0.834 417 P CB 0.594 32.250 31.700 -0.073 0.000 0.783 418 D N -0.815 119.563 120.400 -0.038 0.000 2.328 418 D HA -0.008 4.632 4.640 0.001 0.000 0.221 418 D C 0.265 176.532 176.300 -0.055 0.000 1.072 418 D CA 0.484 54.454 54.000 -0.050 0.000 0.850 418 D CB -0.035 40.741 40.800 -0.039 0.000 0.922 418 D HN 0.168 nan 8.370 nan 0.000 0.516 419 D N 0.900 121.277 120.400 -0.039 0.000 2.736 419 D HA 0.094 4.734 4.640 0.001 0.000 0.293 419 D C 1.421 177.677 176.300 -0.073 0.000 1.241 419 D CA -0.558 53.411 54.000 -0.052 0.000 0.965 419 D CB 0.209 40.982 40.800 -0.044 0.000 0.992 419 D HN -0.156 nan 8.370 nan 0.000 0.510 420 I N 0.782 121.249 120.570 -0.171 0.000 2.145 420 I HA -0.272 3.898 4.170 0.001 0.000 0.244 420 I C 1.491 177.489 176.117 -0.198 0.000 1.075 420 I CA 1.350 62.480 61.300 -0.283 0.000 1.332 420 I CB -0.261 37.405 38.000 -0.557 0.000 1.033 420 I HN 0.262 nan 8.210 nan 0.000 0.410 421 F N -0.559 119.403 119.950 0.019 0.000 2.713 421 F HA 0.207 4.735 4.527 0.001 0.000 0.294 421 F C 1.756 177.571 175.800 0.025 0.000 1.152 421 F CA -0.320 57.702 58.000 0.037 0.000 1.385 421 F CB -0.806 38.205 39.000 0.017 0.000 0.981 421 F HN -0.025 nan 8.300 nan 0.000 0.514 422 L N -0.749 120.564 121.223 0.150 0.000 2.043 422 L HA -0.293 4.048 4.340 0.001 0.000 0.212 422 L C 2.515 179.449 176.870 0.106 0.000 1.075 422 L CA 1.764 56.634 54.840 0.051 0.000 0.752 422 L CB -0.380 41.662 42.059 -0.027 0.000 0.891 422 L HN 0.241 nan 8.230 nan 0.000 0.432 423 F N 1.946 121.930 119.950 0.057 0.000 2.046 423 F HA -0.137 4.390 4.527 0.001 0.000 0.297 423 F C -0.503 175.353 175.800 0.092 0.000 1.123 423 F CA 1.735 59.784 58.000 0.082 0.000 1.199 423 F CB -1.817 37.239 39.000 0.093 0.000 0.972 423 F HN 0.081 nan 8.300 nan 0.000 0.474 424 P HA -0.202 nan 4.420 nan 0.000 0.218 424 P C 1.161 178.386 177.300 -0.125 0.000 1.148 424 P CA 1.931 64.944 63.100 -0.145 0.000 0.822 424 P CB -0.216 31.472 31.700 -0.021 0.000 0.784 425 K N -0.395 119.976 120.400 -0.049 0.000 2.097 425 K HA -0.040 4.281 4.320 0.001 0.000 0.206 425 K C 2.317 178.879 176.600 -0.063 0.000 1.049 425 K CA 0.994 57.247 56.287 -0.056 0.000 0.933 425 K CB -0.478 31.987 32.500 -0.058 0.000 0.717 425 K HN 0.168 nan 8.250 nan 0.000 0.442 426 L N 0.772 121.948 121.223 -0.078 0.000 2.109 426 L HA -0.123 4.217 4.340 0.001 0.000 0.207 426 L C 2.177 179.127 176.870 0.134 0.000 1.086 426 L CA 0.714 55.564 54.840 0.018 0.000 0.760 426 L CB -0.292 41.787 42.059 0.034 0.000 0.910 426 L HN 0.195 nan 8.230 nan 0.000 0.437 427 L N -0.114 121.043 121.223 -0.111 0.000 2.046 427 L HA -0.255 4.085 4.340 0.001 0.000 0.208 427 L C 2.768 179.648 176.870 0.016 0.000 1.077 427 L CA 1.657 56.428 54.840 -0.114 0.000 0.747 427 L CB -0.760 41.109 42.059 -0.317 0.000 0.896 427 L HN 0.473 nan 8.230 nan 0.000 0.432 428 Q N 0.929 120.732 119.800 0.004 0.000 2.224 428 Q HA -0.215 4.126 4.340 0.001 0.000 0.203 428 Q C 1.768 177.853 176.000 0.142 0.000 0.970 428 Q CA 1.433 57.263 55.803 0.045 0.000 0.865 428 Q CB -0.064 28.679 28.738 0.009 0.000 0.922 428 Q HN 0.465 nan 8.270 nan 0.000 0.445 429 K N -0.190 120.346 120.400 0.226 0.000 2.418 429 K HA 0.085 4.405 4.320 0.001 0.000 0.195 429 K C 1.943 178.846 176.600 0.505 0.000 1.035 429 K CA 0.581 57.122 56.287 0.423 0.000 1.003 429 K CB 0.107 32.895 32.500 0.480 0.000 0.793 429 K HN 0.295 nan 8.250 nan 0.000 0.494 430 M N -0.041 119.785 119.600 0.377 0.000 2.236 430 M HA -0.069 4.411 4.480 0.001 0.000 0.266 430 M C 2.278 178.659 176.300 0.134 0.000 1.070 430 M CA 1.162 56.601 55.300 0.232 0.000 1.137 430 M CB -0.066 32.593 32.600 0.098 0.000 1.378 430 M HN 0.167 nan 8.290 nan 0.000 0.426 431 A N 0.427 123.320 122.820 0.122 0.000 1.897 431 A HA -0.154 4.166 4.320 0.001 0.000 0.215 431 A C 1.637 179.268 177.584 0.078 0.000 1.181 431 A CA 1.696 53.777 52.037 0.073 0.000 0.620 431 A CB -0.591 18.440 19.000 0.051 0.000 0.821 431 A HN 0.366 nan 8.150 nan 0.000 0.443 432 D N 0.327 120.813 120.400 0.143 0.000 2.117 432 D HA -0.128 4.512 4.640 0.001 0.000 0.197 432 D C 1.909 178.229 176.300 0.033 0.000 0.987 432 D CA 1.011 55.101 54.000 0.150 0.000 0.829 432 D CB -0.421 40.583 40.800 0.340 0.000 0.961 432 D HN 0.441 nan 8.370 nan 0.000 0.460 433 L N 0.314 121.531 121.223 -0.010 0.000 2.083 433 L HA -0.137 4.204 4.340 0.001 0.000 0.209 433 L C 2.637 179.474 176.870 -0.054 0.000 1.083 433 L CA 0.907 55.635 54.840 -0.186 0.000 0.752 433 L CB -0.231 41.736 42.059 -0.153 0.000 0.899 433 L HN -0.030 nan 8.230 nan 0.000 0.433 434 R N -0.147 120.356 120.500 0.005 0.000 2.081 434 R HA -0.231 4.109 4.340 0.001 0.000 0.235 434 R C 2.343 178.625 176.300 -0.030 0.000 1.131 434 R CA 1.574 57.689 56.100 0.026 0.000 0.960 434 R CB -0.061 30.254 30.300 0.026 0.000 0.856 434 R HN 0.193 nan 8.270 nan 0.000 0.436 435 Q N 0.335 120.108 119.800 -0.045 0.000 2.123 435 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 435 Q C 1.893 177.850 176.000 -0.071 0.000 0.966 435 Q CA 1.197 56.960 55.803 -0.066 0.000 0.845 435 Q CB -0.167 28.547 28.738 -0.041 0.000 0.907 435 Q HN 0.369 nan 8.270 nan 0.000 0.439 436 L N -0.902 120.264 121.223 -0.097 0.000 2.046 436 L HA -0.112 4.228 4.340 0.001 0.000 0.208 436 L C 1.977 178.765 176.870 -0.137 0.000 1.077 436 L CA 1.230 55.962 54.840 -0.179 0.000 0.747 436 L CB -0.345 41.509 42.059 -0.342 0.000 0.896 436 L HN 0.110 nan 8.230 nan 0.000 0.432 437 V N -1.226 118.683 119.914 -0.009 0.000 2.358 437 V HA -0.266 3.854 4.120 0.001 0.000 0.246 437 V C 2.454 178.642 176.094 0.158 0.000 1.047 437 V CA 2.146 64.542 62.300 0.161 0.000 1.035 437 V CB -0.829 31.148 31.823 0.256 0.000 0.658 437 V HN 0.496 nan 8.190 nan 0.000 0.452 438 T N -0.378 114.215 114.554 0.065 0.000 2.746 438 T HA -0.249 4.101 4.350 0.001 0.000 0.267 438 T C 1.892 176.606 174.700 0.022 0.000 1.039 438 T CA 1.934 64.044 62.100 0.018 0.000 1.142 438 T CB -0.201 68.549 68.868 -0.196 0.000 0.866 438 T HN 0.698 nan 8.240 nan 0.000 0.444 439 E N -0.057 120.135 120.200 -0.014 0.000 2.077 439 E HA -0.257 4.094 4.350 0.001 0.000 0.193 439 E C 2.079 178.670 176.600 -0.014 0.000 0.989 439 E CA 1.420 57.802 56.400 -0.029 0.000 0.800 439 E CB -0.178 29.489 29.700 -0.054 0.000 0.746 439 E HN 0.632 nan 8.360 nan 0.000 0.452 440 H N -0.001 119.011 119.070 -0.097 0.000 2.321 440 H HA -0.012 4.544 4.556 0.001 0.000 0.300 440 H C 1.850 177.138 175.328 -0.067 0.000 1.087 440 H CA 2.181 58.173 56.048 -0.093 0.000 1.319 440 H CB -0.282 29.434 29.762 -0.078 0.000 1.379 440 H HN 0.272 nan 8.280 nan 0.000 0.501 441 A N 0.171 123.026 122.820 0.058 0.000 1.940 441 A HA -0.241 4.080 4.320 0.001 0.000 0.219 441 A C 2.332 179.816 177.584 -0.166 0.000 1.176 441 A CA 1.858 53.874 52.037 -0.036 0.000 0.631 441 A CB -0.674 18.463 19.000 0.228 0.000 0.814 441 A HN 0.664 nan 8.150 nan 0.000 0.446 442 Q N -1.305 118.440 119.800 -0.091 0.000 2.083 442 Q HA -0.113 4.228 4.340 0.001 0.000 0.198 442 Q C 1.982 177.885 176.000 -0.162 0.000 0.969 442 Q CA 1.280 57.024 55.803 -0.099 0.000 0.838 442 Q CB -0.154 28.549 28.738 -0.058 0.000 0.900 442 Q HN 0.519 nan 8.270 nan 0.000 0.436 443 L N -0.134 120.967 121.223 -0.204 0.000 2.027 443 L HA -0.122 4.219 4.340 0.001 0.000 0.206 443 L C 2.133 178.813 176.870 -0.316 0.000 1.074 443 L CA 1.346 56.038 54.840 -0.247 0.000 0.745 443 L CB -0.609 41.299 42.059 -0.252 0.000 0.898 443 L HN 0.052 nan 8.230 nan 0.000 0.433 444 V N -0.848 118.812 119.914 -0.423 0.000 2.867 444 V HA -0.252 3.869 4.120 0.001 0.000 0.260 444 V C 2.421 178.337 176.094 -0.297 0.000 1.099 444 V CA 1.277 63.342 62.300 -0.391 0.000 1.122 444 V CB -0.398 31.052 31.823 -0.620 0.000 0.708 444 V HN 0.500 nan 8.190 nan 0.000 0.490 445 Q N -0.442 119.196 119.800 -0.270 0.000 2.269 445 Q HA 0.086 4.427 4.340 0.001 0.000 0.201 445 Q C 1.950 177.856 176.000 -0.156 0.000 0.946 445 Q CA 1.232 56.919 55.803 -0.193 0.000 0.877 445 Q CB -0.125 28.524 28.738 -0.148 0.000 0.963 445 Q HN 0.635 nan 8.270 nan 0.000 0.472 446 I N -0.473 119.993 120.570 -0.174 0.000 2.353 446 I HA -0.215 3.956 4.170 0.001 0.000 0.248 446 I C 1.728 177.738 176.117 -0.179 0.000 1.119 446 I CA 0.895 62.100 61.300 -0.158 0.000 1.417 446 I CB -0.207 37.692 38.000 -0.169 0.000 1.078 446 I HN 0.167 nan 8.210 nan 0.000 0.421 447 I N 0.827 121.253 120.570 -0.239 0.000 2.353 447 I HA -0.255 3.916 4.170 0.001 0.000 0.248 447 I C 2.459 178.468 176.117 -0.180 0.000 1.119 447 I CA 1.170 62.312 61.300 -0.262 0.000 1.417 447 I CB -0.329 37.458 38.000 -0.355 0.000 1.078 447 I HN 0.152 nan 8.210 nan 0.000 0.421 448 K N 1.892 122.200 120.400 -0.154 0.000 2.519 448 K HA -0.184 4.136 4.320 0.001 0.000 0.196 448 K C 1.827 178.373 176.600 -0.089 0.000 1.041 448 K CA 1.128 57.346 56.287 -0.116 0.000 0.954 448 K CB 0.131 32.572 32.500 -0.097 0.000 0.774 448 K HN 0.459 nan 8.250 nan 0.000 0.480 449 K N -1.878 118.469 120.400 -0.089 0.000 2.325 449 K HA 0.011 4.331 4.320 0.001 0.000 0.203 449 K C 1.898 178.464 176.600 -0.056 0.000 1.128 449 K CA 0.747 56.996 56.287 -0.064 0.000 0.931 449 K CB -0.260 32.205 32.500 -0.060 0.000 1.125 449 K HN 0.007 nan 8.250 nan 0.000 0.487 450 T N -1.200 113.317 114.554 -0.061 0.000 3.023 450 T HA 0.026 4.377 4.350 0.001 0.000 0.266 450 T C 0.488 175.174 174.700 -0.023 0.000 1.093 450 T CA 0.430 62.507 62.100 -0.038 0.000 1.129 450 T CB 0.004 68.851 68.868 -0.036 0.000 0.899 450 T HN 0.049 nan 8.240 nan 0.000 0.491 451 E N 1.417 121.594 120.200 -0.039 0.000 2.267 451 E HA 0.449 4.799 4.350 0.001 0.000 0.241 451 E C 0.337 176.892 176.600 -0.076 0.000 0.950 451 E CA -0.283 56.098 56.400 -0.031 0.000 0.776 451 E CB 0.902 30.613 29.700 0.019 0.000 1.207 451 E HN 0.330 nan 8.360 nan 0.000 0.436 452 S N 1.694 117.361 115.700 -0.055 0.000 2.547 452 S HA -0.073 4.397 4.470 0.001 0.000 0.235 452 S C 0.935 175.498 174.600 -0.060 0.000 0.980 452 S CA 0.434 58.602 58.200 -0.054 0.000 0.941 452 S CB 0.264 63.442 63.200 -0.037 0.000 0.763 452 S HN 0.364 nan 8.310 nan 0.000 0.532 453 D N 1.612 121.968 120.400 -0.073 0.000 2.271 453 D HA 0.179 4.820 4.640 0.001 0.000 0.206 453 D C 0.698 176.937 176.300 -0.103 0.000 0.967 453 D CA 0.323 54.277 54.000 -0.076 0.000 0.867 453 D CB 0.031 40.787 40.800 -0.073 0.000 0.960 453 D HN 0.328 nan 8.370 nan 0.000 0.509 454 A N 0.786 123.496 122.820 -0.184 0.000 2.316 454 A HA 0.646 4.967 4.320 0.001 0.000 0.311 454 A C -0.034 177.387 177.584 -0.272 0.000 1.339 454 A CA -0.311 51.518 52.037 -0.346 0.000 0.960 454 A CB 0.281 18.801 19.000 -0.800 0.000 1.152 454 A HN 0.099 nan 8.150 nan 0.000 0.547 455 A N 2.750 125.551 122.820 -0.032 0.000 2.350 455 A HA 0.836 5.156 4.320 0.001 0.000 0.318 455 A C -0.499 177.255 177.584 0.284 0.000 1.132 455 A CA -0.600 51.485 52.037 0.080 0.000 0.811 455 A CB 0.849 19.885 19.000 0.060 0.000 1.313 455 A HN 0.760 nan 8.150 nan 0.000 0.454 456 L N 0.510 121.900 121.223 0.278 0.000 2.344 456 L HA 0.382 4.722 4.340 0.001 0.000 0.272 456 L C 0.423 177.458 176.870 0.276 0.000 1.035 456 L CA -0.759 54.289 54.840 0.346 0.000 0.807 456 L CB 1.411 43.673 42.059 0.338 0.000 1.237 456 L HN 0.934 nan 8.230 nan 0.000 0.442 457 H N 3.733 122.912 119.070 0.182 0.000 2.897 457 H HA 0.020 4.577 4.556 0.002 0.000 0.347 457 H C -1.600 173.794 175.328 0.111 0.000 1.068 457 H CA -0.749 55.376 56.048 0.128 0.000 1.426 457 H CB 1.054 30.873 29.762 0.095 0.000 1.410 457 H HN 0.309 nan 8.280 nan 0.000 0.597 458 P HA -0.224 nan 4.420 nan 0.000 0.218 458 P C 1.718 179.145 177.300 0.212 0.000 1.146 458 P CA 1.070 64.211 63.100 0.069 0.000 0.813 458 P CB 0.293 31.957 31.700 -0.060 0.000 0.778 459 L N -0.720 120.788 121.223 0.475 0.000 2.056 459 L HA -0.104 4.236 4.340 0.001 0.000 0.207 459 L C 2.544 179.499 176.870 0.141 0.000 1.078 459 L CA 1.417 56.402 54.840 0.242 0.000 0.749 459 L CB -0.543 41.594 42.059 0.129 0.000 0.901 459 L HN -0.081 nan 8.230 nan 0.000 0.433 460 L N -0.976 120.361 121.223 0.190 0.000 2.217 460 L HA -0.195 4.145 4.340 0.001 0.000 0.211 460 L C 2.469 179.494 176.870 0.259 0.000 1.107 460 L CA 0.734 55.683 54.840 0.182 0.000 0.783 460 L CB -0.447 41.773 42.059 0.269 0.000 0.919 460 L HN 0.396 nan 8.230 nan 0.000 0.442 461 Q N 0.620 120.565 119.800 0.241 0.000 2.084 461 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 461 Q C 2.117 178.208 176.000 0.151 0.000 0.978 461 Q CA 1.907 57.837 55.803 0.211 0.000 0.844 461 Q CB 0.151 28.978 28.738 0.148 0.000 0.898 461 Q HN 0.643 nan 8.270 nan 0.000 0.426 462 E N -0.439 119.823 120.200 0.102 0.000 2.216 462 E HA -0.137 4.214 4.350 0.001 0.000 0.192 462 E C 1.848 178.455 176.600 0.012 0.000 0.988 462 E CA 0.661 57.092 56.400 0.052 0.000 0.834 462 E CB -0.215 29.507 29.700 0.037 0.000 0.772 462 E HN 0.389 nan 8.360 nan 0.000 0.479 463 I N 0.469 121.036 120.570 -0.006 0.000 2.133 463 I HA -0.272 3.899 4.170 0.001 0.000 0.238 463 I C 2.099 178.137 176.117 -0.131 0.000 1.074 463 I CA 1.284 62.519 61.300 -0.110 0.000 1.342 463 I CB -0.313 37.599 38.000 -0.145 0.000 1.053 463 I HN 0.036 nan 8.210 nan 0.000 0.404 464 Y N 0.705 121.007 120.300 0.004 0.000 2.274 464 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 464 Y C 1.548 177.413 175.900 -0.059 0.000 1.145 464 Y CA 0.693 58.770 58.100 -0.038 0.000 1.203 464 Y CB -0.530 37.925 38.460 -0.010 0.000 0.984 464 Y HN 0.081 nan 8.280 nan 0.000 0.533 465 R N 1.809 122.380 120.500 0.118 0.000 2.480 465 R HA -0.115 4.226 4.340 0.001 0.000 0.303 465 R C -0.267 176.034 176.300 0.002 0.000 0.985 465 R CA 0.669 56.802 56.100 0.055 0.000 1.051 465 R CB -0.194 30.134 30.300 0.047 0.000 0.935 465 R HN 0.373 nan 8.270 nan 0.000 0.410 466 D N 2.437 122.844 120.400 0.012 0.000 3.077 466 D HA -0.297 4.344 4.640 0.001 0.000 0.217 466 D C 0.806 177.082 176.300 -0.040 0.000 1.162 466 D CA 1.558 55.560 54.000 0.003 0.000 0.943 466 D CB -0.900 39.905 40.800 0.009 0.000 1.122 466 D HN 0.678 nan 8.370 nan 0.000 0.413 467 M N -1.205 118.330 119.600 -0.108 0.000 2.150 467 M HA -0.120 4.360 4.480 0.001 0.000 0.260 467 M C 0.325 176.435 176.300 -0.317 0.000 1.088 467 M CA 1.816 56.918 55.300 -0.331 0.000 1.108 467 M CB 0.206 32.602 32.600 -0.340 0.000 1.263 467 M HN 0.025 nan 8.290 nan 0.000 0.431 468 Y N 0.000 120.369 120.300 0.115 0.000 2.660 468 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 468 Y CA 0.000 58.166 58.100 0.109 0.000 1.940 468 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758