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 1x7j_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.795 176.870 -0.125 0.000 1.165 263 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 263 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 264 S N 4.157 119.762 115.700 -0.159 0.000 2.584 264 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 264 S C -1.886 172.509 174.600 -0.341 0.000 1.346 264 S CA -0.329 57.731 58.200 -0.233 0.000 1.018 264 S CB 0.794 63.843 63.200 -0.252 0.000 0.899 264 S HN 0.625 nan 8.310 nan 0.000 0.542 265 P HA -0.159 nan 4.420 nan 0.000 0.215 265 P C 1.487 178.315 177.300 -0.786 0.000 1.157 265 P CA 1.596 64.374 63.100 -0.537 0.000 0.874 265 P CB -0.002 31.351 31.700 -0.580 0.000 0.790 266 E N -0.215 119.206 120.200 -1.299 0.000 2.085 266 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 266 E C 1.932 178.252 176.600 -0.466 0.000 0.994 266 E CA 1.228 56.905 56.400 -1.205 0.000 0.801 266 E CB -0.260 28.871 29.700 -0.949 0.000 0.743 266 E HN 0.319 nan 8.360 nan 0.000 0.453 267 Q N -0.233 119.359 119.800 -0.346 0.000 2.245 267 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 267 Q C 2.240 178.144 176.000 -0.160 0.000 0.955 267 Q CA 0.527 56.214 55.803 -0.194 0.000 0.870 267 Q CB 0.053 28.700 28.738 -0.152 0.000 0.945 267 Q HN 0.284 nan 8.270 nan 0.000 0.461 268 L N 0.207 121.315 121.223 -0.191 0.000 2.056 268 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 268 L C 2.036 178.834 176.870 -0.121 0.000 1.078 268 L CA 1.370 56.124 54.840 -0.143 0.000 0.749 268 L CB -0.464 41.507 42.059 -0.147 0.000 0.901 268 L HN -0.073 nan 8.230 nan 0.000 0.433 269 V N -0.483 119.352 119.914 -0.131 0.000 2.490 269 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 269 V C 2.572 178.625 176.094 -0.067 0.000 1.061 269 V CA 1.556 63.813 62.300 -0.073 0.000 1.064 269 V CB -0.603 31.227 31.823 0.012 0.000 0.670 269 V HN 0.375 nan 8.190 nan 0.000 0.461 270 L N -0.142 121.038 121.223 -0.072 0.000 1.994 270 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 270 L C 2.759 179.602 176.870 -0.045 0.000 1.071 270 L CA 2.594 57.406 54.840 -0.047 0.000 0.745 270 L CB -1.039 40.992 42.059 -0.047 0.000 0.892 270 L HN 0.395 nan 8.230 nan 0.000 0.431 271 T N -1.216 113.303 114.554 -0.059 0.000 2.803 271 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 271 T C 1.923 176.593 174.700 -0.049 0.000 1.052 271 T CA 1.264 63.332 62.100 -0.053 0.000 1.136 271 T CB -0.152 68.676 68.868 -0.066 0.000 0.864 271 T HN 0.223 nan 8.240 nan 0.000 0.467 272 L N 0.230 121.418 121.223 -0.058 0.000 2.093 272 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 272 L C 2.483 179.347 176.870 -0.011 0.000 1.085 272 L CA 0.729 55.547 54.840 -0.036 0.000 0.755 272 L CB -0.553 41.468 42.059 -0.064 0.000 0.904 272 L HN 0.318 nan 8.230 nan 0.000 0.435 273 L N -0.124 121.072 121.223 -0.045 0.000 2.093 273 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 273 L C 2.419 179.302 176.870 0.022 0.000 1.085 273 L CA 1.763 56.584 54.840 -0.032 0.000 0.755 273 L CB -0.504 41.537 42.059 -0.029 0.000 0.904 273 L HN 0.148 nan 8.230 nan 0.000 0.435 274 E N -0.165 120.043 120.200 0.015 0.000 2.358 274 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 274 E C 2.050 178.675 176.600 0.042 0.000 1.010 274 E CA 0.929 57.342 56.400 0.021 0.000 0.856 274 E CB -0.218 29.484 29.700 0.004 0.000 0.795 274 E HN 0.608 nan 8.360 nan 0.000 0.504 275 A N 0.988 123.848 122.820 0.067 0.000 2.169 275 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 275 A C 0.923 178.689 177.584 0.303 0.000 1.153 275 A CA -0.018 52.099 52.037 0.134 0.000 0.756 275 A CB 0.025 19.049 19.000 0.040 0.000 0.813 275 A HN -0.074 nan 8.150 nan 0.000 0.471 276 E N 1.861 122.173 120.200 0.187 0.000 2.529 276 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 276 E C -2.146 174.482 176.600 0.046 0.000 0.966 276 E CA -1.111 55.351 56.400 0.105 0.000 0.937 276 E CB 0.399 30.145 29.700 0.077 0.000 0.923 276 E HN 0.385 nan 8.360 nan 0.000 0.468 277 P HA 0.216 nan 4.420 nan 0.000 0.274 277 P C -2.370 174.822 177.300 -0.181 0.000 1.237 277 P CA -1.158 61.900 63.100 -0.070 0.000 0.793 277 P CB 0.023 31.695 31.700 -0.046 0.000 0.977 278 P HA 0.167 nan 4.420 nan 0.000 0.274 278 P C -0.374 176.769 177.300 -0.262 0.000 1.237 278 P CA -0.174 62.719 63.100 -0.345 0.000 0.793 278 P CB 0.357 31.861 31.700 -0.328 0.000 0.977 279 H N -0.923 118.092 119.070 -0.092 0.000 2.886 279 H HA 0.236 4.792 4.556 -0.000 0.000 0.329 279 H C 0.042 175.338 175.328 -0.052 0.000 1.044 279 H CA -0.686 55.329 56.048 -0.056 0.000 1.456 279 H CB 0.408 30.152 29.762 -0.031 0.000 1.464 279 H HN 0.059 nan 8.280 nan 0.000 0.573 280 V N 4.985 124.965 119.914 0.110 0.000 2.581 280 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 280 V C -0.413 175.728 176.094 0.078 0.000 1.041 280 V CA -0.768 61.588 62.300 0.093 0.000 0.907 280 V CB 1.581 33.481 31.823 0.129 0.000 0.994 280 V HN 0.395 nan 8.190 nan 0.000 0.442 281 L N 4.086 125.351 121.223 0.069 0.000 2.388 281 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 281 L C 0.563 177.462 176.870 0.050 0.000 0.998 281 L CA -0.229 54.644 54.840 0.054 0.000 0.817 281 L CB 1.856 43.941 42.059 0.043 0.000 1.338 281 L HN 0.716 nan 8.230 nan 0.000 0.414 282 I N -2.127 118.473 120.570 0.049 0.000 3.812 282 I HA 0.228 4.398 4.170 -0.000 0.000 0.320 282 I C 0.239 176.378 176.117 0.037 0.000 1.276 282 I CA -0.067 61.257 61.300 0.040 0.000 1.164 282 I CB 0.066 38.098 38.000 0.054 0.000 1.009 282 I HN 0.640 nan 8.210 nan 0.000 0.431 283 S N 1.639 117.361 115.700 0.036 0.000 3.628 283 S HA -0.224 4.246 4.470 -0.000 0.000 0.373 283 S C 0.298 174.915 174.600 0.029 0.000 0.968 283 S CA 0.730 58.947 58.200 0.029 0.000 1.215 283 S CB -1.444 61.770 63.200 0.023 0.000 0.912 283 S HN 0.846 nan 8.310 nan 0.000 0.495 284 R N 1.040 121.561 120.500 0.035 0.000 2.393 284 R HA 0.494 4.834 4.340 -0.000 0.000 0.315 284 R C -3.069 173.232 176.300 0.001 0.000 0.952 284 R CA -1.991 54.125 56.100 0.027 0.000 0.842 284 R CB 0.865 31.202 30.300 0.062 0.000 1.163 284 R HN -0.010 nan 8.270 nan 0.000 0.450 285 P HA 0.004 nan 4.420 nan 0.000 0.271 285 P C -0.682 176.574 177.300 -0.072 0.000 1.220 285 P CA -0.098 62.981 63.100 -0.035 0.000 0.768 285 P CB 1.250 32.931 31.700 -0.032 0.000 0.848 286 S N 2.183 117.845 115.700 -0.064 0.000 2.599 286 S HA 0.337 4.807 4.470 -0.000 0.000 0.303 286 S C -0.059 174.456 174.600 -0.141 0.000 1.267 286 S CA 0.736 58.879 58.200 -0.094 0.000 1.055 286 S CB -0.727 62.440 63.200 -0.055 0.000 0.790 286 S HN 0.676 nan 8.310 nan 0.000 0.500 287 A N 5.085 127.767 122.820 -0.230 0.000 2.549 287 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 287 A C -3.170 174.185 177.584 -0.382 0.000 0.983 287 A CA -1.292 50.599 52.037 -0.244 0.000 0.654 287 A CB -0.209 18.661 19.000 -0.215 0.000 1.319 287 A HN 0.646 nan 8.150 nan 0.000 0.428 288 P HA 0.500 nan 4.420 nan 0.000 0.269 288 P C -0.970 176.159 177.300 -0.284 0.000 1.215 288 P CA 0.293 63.283 63.100 -0.182 0.000 0.780 288 P CB 0.088 31.748 31.700 -0.066 0.000 0.898 289 F N 0.543 120.500 119.950 0.012 0.000 2.415 289 F HA 0.330 4.857 4.527 0.000 0.000 0.348 289 F C 1.253 177.058 175.800 0.008 0.000 1.119 289 F CA -0.169 57.837 58.000 0.011 0.000 1.069 289 F CB 0.866 39.875 39.000 0.015 0.000 1.124 289 F HN 0.204 nan 8.300 nan 0.000 0.472 290 T N -1.329 113.344 114.554 0.198 0.000 2.923 290 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 290 T C 1.066 175.835 174.700 0.116 0.000 0.995 290 T CA -0.642 61.526 62.100 0.115 0.000 0.985 290 T CB 1.384 70.293 68.868 0.068 0.000 1.114 290 T HN 0.710 nan 8.240 nan 0.000 0.548 291 E N 0.147 120.387 120.200 0.066 0.000 2.077 291 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 291 E C 2.262 178.892 176.600 0.051 0.000 0.989 291 E CA 1.243 57.669 56.400 0.044 0.000 0.800 291 E CB -0.519 29.197 29.700 0.025 0.000 0.746 291 E HN 0.757 nan 8.360 nan 0.000 0.452 292 A N 0.749 123.602 122.820 0.055 0.000 1.898 292 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 292 A C 2.338 179.971 177.584 0.082 0.000 1.181 292 A CA 1.991 54.061 52.037 0.054 0.000 0.620 292 A CB -0.729 18.296 19.000 0.042 0.000 0.819 292 A HN 0.445 nan 8.150 nan 0.000 0.442 293 S N -0.533 115.240 115.700 0.121 0.000 2.368 293 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 293 S C 2.108 176.856 174.600 0.248 0.000 1.029 293 S CA 1.618 59.930 58.200 0.187 0.000 0.988 293 S CB -0.594 62.726 63.200 0.201 0.000 0.838 293 S HN 0.548 nan 8.310 nan 0.000 0.462 294 M N 0.532 120.258 119.600 0.209 0.000 2.067 294 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 294 M C 2.067 178.320 176.300 -0.078 0.000 1.069 294 M CA 1.709 56.978 55.300 -0.052 0.000 1.117 294 M CB -0.255 32.267 32.600 -0.129 0.000 1.334 294 M HN 0.245 nan 8.290 nan 0.000 0.407 295 M N 0.214 119.805 119.600 -0.015 0.000 2.159 295 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 295 M C 2.248 178.574 176.300 0.044 0.000 1.063 295 M CA 1.655 56.957 55.300 0.003 0.000 1.110 295 M CB -1.388 31.230 32.600 0.029 0.000 1.374 295 M HN 0.593 nan 8.290 nan 0.000 0.411 296 M N -0.983 118.659 119.600 0.070 0.000 2.254 296 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 296 M C 1.986 178.368 176.300 0.136 0.000 1.066 296 M CA 1.710 57.080 55.300 0.116 0.000 1.123 296 M CB -0.800 31.865 32.600 0.110 0.000 1.388 296 M HN -0.047 nan 8.290 nan 0.000 0.425 297 S N 0.935 116.689 115.700 0.089 0.000 2.368 297 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 297 S C 1.866 176.464 174.600 -0.005 0.000 1.029 297 S CA 1.448 59.686 58.200 0.064 0.000 0.988 297 S CB -0.521 62.729 63.200 0.084 0.000 0.838 297 S HN 0.585 nan 8.310 nan 0.000 0.462 298 L N 1.287 122.464 121.223 -0.076 0.000 2.046 298 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 298 L C 2.923 179.822 176.870 0.048 0.000 1.077 298 L CA 1.621 56.400 54.840 -0.101 0.000 0.747 298 L CB -1.168 40.786 42.059 -0.176 0.000 0.896 298 L HN 0.486 nan 8.230 nan 0.000 0.432 299 T N -2.652 111.972 114.554 0.115 0.000 2.812 299 T HA -0.231 4.119 4.350 -0.000 0.000 0.264 299 T C 1.880 176.724 174.700 0.241 0.000 1.042 299 T CA 1.112 63.346 62.100 0.224 0.000 1.140 299 T CB -0.205 68.824 68.868 0.268 0.000 0.870 299 T HN 0.196 nan 8.240 nan 0.000 0.445 300 K N 0.480 120.994 120.400 0.189 0.000 2.057 300 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 300 K C 2.339 178.846 176.600 -0.154 0.000 1.049 300 K CA 1.326 57.502 56.287 -0.186 0.000 0.931 300 K CB -0.376 32.083 32.500 -0.069 0.000 0.714 300 K HN 0.317 nan 8.250 nan 0.000 0.440 301 L N 1.096 122.308 121.223 -0.019 0.000 2.017 301 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 301 L C 2.228 179.127 176.870 0.047 0.000 1.073 301 L CA 2.158 57.010 54.840 0.021 0.000 0.745 301 L CB -0.789 41.307 42.059 0.063 0.000 0.894 301 L HN 0.220 nan 8.230 nan 0.000 0.432 302 A N -0.735 122.138 122.820 0.087 0.000 1.908 302 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 302 A C 2.084 179.704 177.584 0.059 0.000 1.181 302 A CA 2.011 54.130 52.037 0.138 0.000 0.627 302 A CB -1.126 18.011 19.000 0.229 0.000 0.818 302 A HN 0.631 nan 8.150 nan 0.000 0.445 303 D N -0.745 119.643 120.400 -0.020 0.000 2.117 303 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 303 D C 1.986 178.213 176.300 -0.121 0.000 0.987 303 D CA 1.654 55.594 54.000 -0.099 0.000 0.829 303 D CB -0.063 40.601 40.800 -0.226 0.000 0.961 303 D HN 0.461 nan 8.370 nan 0.000 0.460 304 K N 0.057 120.383 120.400 -0.122 0.000 2.026 304 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 304 K C 2.218 178.782 176.600 -0.061 0.000 1.048 304 K CA 1.236 57.458 56.287 -0.108 0.000 0.929 304 K CB -0.107 32.367 32.500 -0.043 0.000 0.713 304 K HN 0.313 nan 8.250 nan 0.000 0.439 305 E N 0.938 121.169 120.200 0.052 0.000 2.153 305 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 305 E C 2.093 178.742 176.600 0.081 0.000 0.988 305 E CA 0.772 57.249 56.400 0.128 0.000 0.811 305 E CB -0.116 29.662 29.700 0.130 0.000 0.746 305 E HN 0.249 nan 8.360 nan 0.000 0.466 306 L N 0.575 121.815 121.223 0.028 0.000 2.079 306 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 306 L C 2.469 179.328 176.870 -0.019 0.000 1.081 306 L CA 0.758 55.603 54.840 0.008 0.000 0.752 306 L CB -0.379 41.630 42.059 -0.084 0.000 0.896 306 L HN 0.052 nan 8.230 nan 0.000 0.433 307 V N -0.854 118.998 119.914 -0.104 0.000 2.287 307 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 307 V C 2.470 178.503 176.094 -0.102 0.000 1.053 307 V CA 1.755 63.961 62.300 -0.156 0.000 1.027 307 V CB -0.805 30.837 31.823 -0.301 0.000 0.646 307 V HN 0.473 nan 8.190 nan 0.000 0.447 308 H N -1.190 117.905 119.070 0.041 0.000 2.457 308 H HA -0.038 4.518 4.556 -0.000 0.000 0.294 308 H C 2.134 177.530 175.328 0.113 0.000 1.064 308 H CA 1.635 57.720 56.048 0.061 0.000 1.330 308 H CB -0.209 29.576 29.762 0.039 0.000 1.395 308 H HN 0.385 nan 8.280 nan 0.000 0.541 309 M N 0.352 120.080 119.600 0.214 0.000 2.175 309 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 309 M C 1.928 178.417 176.300 0.315 0.000 1.063 309 M CA 1.258 56.718 55.300 0.267 0.000 1.119 309 M CB -0.019 32.700 32.600 0.197 0.000 1.377 309 M HN 0.101 nan 8.290 nan 0.000 0.415 310 I N -0.433 120.240 120.570 0.172 0.000 2.179 310 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 310 I C 2.287 178.459 176.117 0.091 0.000 1.088 310 I CA 1.251 62.617 61.300 0.110 0.000 1.357 310 I CB -0.475 37.567 38.000 0.070 0.000 1.051 310 I HN 0.269 nan 8.210 nan 0.000 0.409 311 S N 0.028 115.802 115.700 0.123 0.000 2.382 311 S HA -0.232 4.238 4.470 -0.000 0.000 0.228 311 S C 1.536 176.198 174.600 0.105 0.000 1.027 311 S CA 1.365 59.630 58.200 0.108 0.000 0.991 311 S CB -0.485 62.797 63.200 0.138 0.000 0.823 311 S HN 0.624 nan 8.310 nan 0.000 0.469 312 W N 2.819 124.102 121.300 -0.029 0.000 2.333 312 W HA -0.179 4.481 4.660 0.000 0.000 0.316 312 W C 2.399 178.824 176.519 -0.156 0.000 1.215 312 W CA 1.389 58.691 57.345 -0.072 0.000 1.278 312 W CB -0.935 28.488 29.460 -0.062 0.000 1.154 312 W HN 0.215 nan 8.180 nan 0.000 0.486 313 A N 0.883 123.351 122.820 -0.587 0.000 1.940 313 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 313 A C 1.992 179.062 177.584 -0.856 0.000 1.176 313 A CA 2.163 53.469 52.037 -1.218 0.000 0.631 313 A CB -0.803 17.495 19.000 -1.170 0.000 0.814 313 A HN 0.455 nan 8.150 nan 0.000 0.446 314 K N -0.311 119.903 120.400 -0.310 0.000 2.283 314 K HA -0.056 4.263 4.320 -0.000 0.000 0.202 314 K C 1.303 177.866 176.600 -0.062 0.000 1.048 314 K CA 1.108 57.394 56.287 -0.002 0.000 0.948 314 K CB -0.080 32.461 32.500 0.068 0.000 0.742 314 K HN 0.418 nan 8.250 nan 0.000 0.458 315 K N 0.761 121.063 120.400 -0.164 0.000 2.444 315 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 315 K C 0.257 176.747 176.600 -0.185 0.000 1.024 315 K CA 0.141 56.352 56.287 -0.126 0.000 1.077 315 K CB 0.218 32.669 32.500 -0.082 0.000 0.833 315 K HN 0.101 nan 8.250 nan 0.000 0.517 316 I N 3.219 123.617 120.570 -0.286 0.000 2.322 316 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 316 I C -2.295 173.762 176.117 -0.099 0.000 1.060 316 I CA -2.497 58.640 61.300 -0.272 0.000 1.309 316 I CB 0.668 38.392 38.000 -0.461 0.000 1.415 316 I HN -0.274 nan 8.210 nan 0.000 0.492 317 P HA -0.104 nan 4.420 nan 0.000 0.257 317 P C 0.909 178.209 177.300 -0.000 0.000 1.153 317 P CA 1.077 64.156 63.100 -0.035 0.000 0.762 317 P CB 0.322 31.993 31.700 -0.048 0.000 0.743 318 G N 2.821 111.631 108.800 0.017 0.000 2.225 318 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.254 318 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.254 318 G C 0.847 175.767 174.900 0.032 0.000 0.988 318 G CA 0.214 45.328 45.100 0.023 0.000 0.625 318 G HN 0.497 nan 8.290 nan 0.000 0.527 319 F N 2.134 122.029 119.950 -0.091 0.000 2.126 319 F HA -0.035 4.492 4.527 0.000 0.000 0.299 319 F C 2.643 178.401 175.800 -0.069 0.000 1.096 319 F CA 2.769 60.709 58.000 -0.100 0.000 1.255 319 F CB -0.212 38.691 39.000 -0.161 0.000 0.997 319 F HN 0.487 nan 8.300 nan 0.000 0.479 320 V N -2.355 117.541 119.914 -0.030 0.000 3.444 320 V HA -0.040 4.080 4.120 -0.000 0.000 0.271 320 V C 1.660 177.680 176.094 -0.122 0.000 1.188 320 V CA 1.375 63.617 62.300 -0.096 0.000 1.168 320 V CB -0.696 31.129 31.823 0.004 0.000 0.810 320 V HN 0.177 nan 8.190 nan 0.000 0.500 321 E N 0.534 120.664 120.200 -0.117 0.000 2.318 321 E HA 0.279 4.629 4.350 -0.000 0.000 0.193 321 E C 0.815 177.344 176.600 -0.119 0.000 0.998 321 E CA 0.095 56.442 56.400 -0.089 0.000 0.859 321 E CB -0.147 29.521 29.700 -0.053 0.000 0.812 321 E HN 0.694 nan 8.360 nan 0.000 0.492 322 L N 1.339 122.439 121.223 -0.204 0.000 2.467 322 L HA 0.079 4.419 4.340 -0.000 0.000 0.270 322 L C 0.736 177.506 176.870 -0.166 0.000 1.205 322 L CA -0.389 54.326 54.840 -0.207 0.000 0.828 322 L CB 0.409 42.254 42.059 -0.357 0.000 1.101 322 L HN 0.051 nan 8.230 nan 0.000 0.479 323 S N 2.190 117.837 115.700 -0.087 0.000 2.568 323 S HA 0.001 4.471 4.470 -0.000 0.000 0.282 323 S C 1.154 175.730 174.600 -0.039 0.000 1.338 323 S CA -0.712 57.470 58.200 -0.031 0.000 1.045 323 S CB 0.878 64.101 63.200 0.037 0.000 0.873 323 S HN 0.643 nan 8.310 nan 0.000 0.516 324 L N 1.977 123.194 121.223 -0.010 0.000 2.081 324 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 324 L C 1.871 178.764 176.870 0.039 0.000 1.080 324 L CA 2.064 56.901 54.840 -0.005 0.000 0.754 324 L CB -1.359 40.714 42.059 0.023 0.000 0.893 324 L HN 0.926 nan 8.230 nan 0.000 0.433 325 F N 1.121 121.044 119.950 -0.046 0.000 2.171 325 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 325 F C 2.170 177.956 175.800 -0.025 0.000 1.090 325 F CA 1.864 59.849 58.000 -0.025 0.000 1.293 325 F CB -0.184 38.805 39.000 -0.019 0.000 1.013 325 F HN 0.181 nan 8.300 nan 0.000 0.486 326 D N -0.117 120.244 120.400 -0.065 0.000 2.103 326 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 326 D C 2.266 178.456 176.300 -0.183 0.000 0.978 326 D CA 1.234 55.140 54.000 -0.157 0.000 0.829 326 D CB -0.502 40.259 40.800 -0.066 0.000 0.981 326 D HN 0.432 nan 8.370 nan 0.000 0.464 327 Q N 0.254 119.918 119.800 -0.227 0.000 2.077 327 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 327 Q C 2.356 178.369 176.000 0.021 0.000 0.989 327 Q CA 1.083 56.759 55.803 -0.212 0.000 0.853 327 Q CB -0.076 28.460 28.738 -0.337 0.000 0.907 327 Q HN 0.156 nan 8.270 nan 0.000 0.418 328 V N 1.667 121.543 119.914 -0.063 0.000 2.307 328 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 328 V C 2.393 178.435 176.094 -0.087 0.000 1.045 328 V CA 2.285 64.555 62.300 -0.050 0.000 1.024 328 V CB -0.751 31.026 31.823 -0.075 0.000 0.651 328 V HN 0.453 nan 8.190 nan 0.000 0.449 329 R N 0.459 120.812 120.500 -0.245 0.000 2.096 329 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 329 R C 2.198 178.466 176.300 -0.054 0.000 1.127 329 R CA 1.597 57.560 56.100 -0.228 0.000 0.968 329 R CB -0.711 29.317 30.300 -0.454 0.000 0.861 329 R HN 0.387 nan 8.270 nan 0.000 0.440 330 L N 0.972 122.195 121.223 -0.001 0.000 2.027 330 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 330 L C 2.619 179.578 176.870 0.148 0.000 1.074 330 L CA 1.264 56.160 54.840 0.094 0.000 0.745 330 L CB -0.430 41.733 42.059 0.174 0.000 0.898 330 L HN 0.169 nan 8.230 nan 0.000 0.433 331 L N -0.641 120.690 121.223 0.180 0.000 2.056 331 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 331 L C 2.487 179.521 176.870 0.273 0.000 1.078 331 L CA 1.120 56.090 54.840 0.217 0.000 0.749 331 L CB -0.471 41.704 42.059 0.193 0.000 0.901 331 L HN 0.265 nan 8.230 nan 0.000 0.433 332 E N -0.155 120.163 120.200 0.197 0.000 2.204 332 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 332 E C 2.200 179.021 176.600 0.368 0.000 0.990 332 E CA 1.495 58.048 56.400 0.255 0.000 0.821 332 E CB 0.004 29.772 29.700 0.115 0.000 0.750 332 E HN 0.568 nan 8.360 nan 0.000 0.477 333 S N -0.072 115.760 115.700 0.220 0.000 2.456 333 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 333 S C 2.248 176.886 174.600 0.064 0.000 1.035 333 S CA 0.426 58.704 58.200 0.130 0.000 0.940 333 S CB -0.100 63.143 63.200 0.071 0.000 0.799 333 S HN 0.494 nan 8.310 nan 0.000 0.508 334 C N 1.226 120.595 119.300 0.115 0.000 2.926 334 C HA 0.416 4.876 4.460 -0.000 0.000 0.272 334 C C 2.535 177.558 174.990 0.055 0.000 1.249 334 C CA -0.483 58.568 59.018 0.055 0.000 1.691 334 C CB -1.722 26.080 27.740 0.104 0.000 1.983 334 C HN 0.778 nan 8.230 nan 0.000 0.615 335 W N 2.004 123.346 121.300 0.070 0.000 2.290 335 W HA -0.309 4.350 4.660 -0.000 0.000 0.318 335 W C 1.990 178.542 176.519 0.055 0.000 1.248 335 W CA 1.783 59.169 57.345 0.067 0.000 1.263 335 W CB -1.478 28.021 29.460 0.066 0.000 1.147 335 W HN 0.355 nan 8.180 nan 0.000 0.494 336 M N 2.117 121.263 119.600 -0.757 0.000 2.117 336 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 336 M C 2.150 178.311 176.300 -0.231 0.000 1.065 336 M CA 2.258 57.172 55.300 -0.645 0.000 1.114 336 M CB -0.733 31.274 32.600 -0.988 0.000 1.361 336 M HN 0.125 nan 8.290 nan 0.000 0.408 337 E N -1.081 119.008 120.200 -0.185 0.000 2.077 337 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 337 E C 1.943 178.534 176.600 -0.015 0.000 0.989 337 E CA 1.614 57.975 56.400 -0.065 0.000 0.800 337 E CB -0.419 29.261 29.700 -0.032 0.000 0.746 337 E HN 0.390 nan 8.360 nan 0.000 0.452 338 V N 1.708 121.621 119.914 -0.002 0.000 2.427 338 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 338 V C 2.306 178.382 176.094 -0.029 0.000 1.051 338 V CA 1.322 63.608 62.300 -0.023 0.000 1.048 338 V CB -0.442 31.371 31.823 -0.016 0.000 0.666 338 V HN 0.255 nan 8.190 nan 0.000 0.456 339 L N -1.123 120.116 121.223 0.025 0.000 2.046 339 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 339 L C 2.508 179.388 176.870 0.016 0.000 1.077 339 L CA 1.797 56.667 54.840 0.051 0.000 0.747 339 L CB -0.412 41.730 42.059 0.138 0.000 0.896 339 L HN 0.308 nan 8.230 nan 0.000 0.432 340 M N -1.468 118.134 119.600 0.004 0.000 2.319 340 M HA -0.191 4.289 4.480 -0.000 0.000 0.265 340 M C 2.192 178.490 176.300 -0.004 0.000 1.068 340 M CA 1.309 56.600 55.300 -0.015 0.000 1.118 340 M CB -0.120 32.481 32.600 0.002 0.000 1.395 340 M HN 0.238 nan 8.290 nan 0.000 0.435 341 M N 0.312 119.926 119.600 0.024 0.000 2.200 341 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 341 M C 1.920 178.272 176.300 0.087 0.000 1.066 341 M CA 1.635 56.968 55.300 0.055 0.000 1.127 341 M CB -0.783 31.851 32.600 0.057 0.000 1.379 341 M HN 0.183 nan 8.290 nan 0.000 0.420 342 G N -0.015 108.828 108.800 0.072 0.000 2.403 342 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 342 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 342 G C 1.383 176.262 174.900 -0.035 0.000 1.154 342 G CA 0.930 46.079 45.100 0.082 0.000 0.784 342 G HN 0.494 nan 8.290 nan 0.000 0.538 343 L N 0.421 121.584 121.223 -0.099 0.000 2.083 343 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 343 L C 2.694 179.419 176.870 -0.242 0.000 1.083 343 L CA 1.730 56.421 54.840 -0.248 0.000 0.752 343 L CB -0.367 41.461 42.059 -0.385 0.000 0.899 343 L HN 0.235 nan 8.230 nan 0.000 0.433 344 M N -2.149 117.368 119.600 -0.139 0.000 2.254 344 M HA -0.198 4.282 4.480 -0.000 0.000 0.265 344 M C 2.151 178.383 176.300 -0.113 0.000 1.066 344 M CA 1.701 56.946 55.300 -0.091 0.000 1.123 344 M CB -0.630 31.991 32.600 0.034 0.000 1.388 344 M HN 0.580 nan 8.290 nan 0.000 0.425 345 W N 1.777 122.862 121.300 -0.359 0.000 2.436 345 W HA -0.100 4.560 4.660 0.000 0.000 0.284 345 W C 1.727 178.029 176.519 -0.363 0.000 1.225 345 W CA 1.080 58.129 57.345 -0.493 0.000 1.271 345 W CB -0.144 28.679 29.460 -1.061 0.000 1.114 345 W HN 0.150 nan 8.180 nan 0.000 0.559 346 R N 0.079 120.344 120.500 -0.391 0.000 2.148 346 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 346 R C 2.072 178.149 176.300 -0.372 0.000 1.088 346 R CA 1.534 57.383 56.100 -0.419 0.000 0.985 346 R CB -0.363 29.774 30.300 -0.272 0.000 0.880 346 R HN -0.001 nan 8.270 nan 0.000 0.451 347 S N 0.576 116.091 115.700 -0.309 0.000 2.575 347 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 347 S C 1.540 176.049 174.600 -0.151 0.000 0.966 347 S CA -0.093 57.982 58.200 -0.208 0.000 0.911 347 S CB 0.075 63.141 63.200 -0.223 0.000 0.780 347 S HN 0.092 nan 8.310 nan 0.000 0.514 348 I N 3.141 123.551 120.570 -0.267 0.000 2.145 348 I HA -0.236 3.934 4.170 -0.000 0.000 0.244 348 I C 1.159 177.145 176.117 -0.218 0.000 1.075 348 I CA 1.631 62.778 61.300 -0.254 0.000 1.332 348 I CB -0.107 37.622 38.000 -0.451 0.000 1.033 348 I HN 0.120 nan 8.210 nan 0.000 0.410 349 D N -1.357 118.890 120.400 -0.256 0.000 2.340 349 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 349 D C 0.079 176.099 176.300 -0.466 0.000 1.039 349 D CA 0.473 54.269 54.000 -0.340 0.000 0.866 349 D CB -0.193 40.344 40.800 -0.437 0.000 0.913 349 D HN 0.465 nan 8.370 nan 0.000 0.523 350 H N 0.487 119.451 119.070 -0.177 0.000 2.340 350 H HA 0.233 4.789 4.556 -0.000 0.000 0.233 350 H C -2.228 173.032 175.328 -0.114 0.000 1.435 350 H CA -1.853 54.114 56.048 -0.135 0.000 1.389 350 H CB 0.522 30.201 29.762 -0.140 0.000 1.491 350 H HN -0.048 nan 8.280 nan 0.000 0.518 351 P HA 0.004 nan 4.420 nan 0.000 0.264 351 P C 1.108 178.397 177.300 -0.018 0.000 1.183 351 P CA 1.185 64.263 63.100 -0.036 0.000 0.763 351 P CB 0.996 32.666 31.700 -0.050 0.000 0.807 352 G N 2.209 110.997 108.800 -0.021 0.000 2.179 352 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 352 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 352 G C -0.063 174.828 174.900 -0.015 0.000 0.977 352 G CA 0.250 45.343 45.100 -0.011 0.000 0.641 352 G HN 0.611 nan 8.290 nan 0.000 0.533 353 K N -0.664 119.718 120.400 -0.030 0.000 2.385 353 K HA 0.779 5.099 4.320 -0.000 0.000 0.248 353 K C -0.507 176.014 176.600 -0.131 0.000 0.955 353 K CA -0.904 55.350 56.287 -0.054 0.000 0.816 353 K CB 2.167 34.653 32.500 -0.023 0.000 1.250 353 K HN 0.063 nan 8.250 nan 0.000 0.434 354 L N 3.343 124.458 121.223 -0.180 0.000 2.318 354 L HA 0.385 4.724 4.340 -0.000 0.000 0.277 354 L C -0.573 176.127 176.870 -0.284 0.000 1.008 354 L CA -0.789 53.851 54.840 -0.333 0.000 0.846 354 L CB 0.983 42.762 42.059 -0.468 0.000 1.220 354 L HN 0.485 nan 8.230 nan 0.000 0.423 355 I N 3.650 124.012 120.570 -0.347 0.000 2.213 355 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 355 I C 0.927 176.890 176.117 -0.256 0.000 1.172 355 I CA 0.194 61.328 61.300 -0.277 0.000 1.443 355 I CB -0.554 37.223 38.000 -0.371 0.000 1.491 355 I HN 0.570 nan 8.210 nan 0.000 0.652 356 F N 2.768 122.618 119.950 -0.166 0.000 2.171 356 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 356 F C 1.410 177.160 175.800 -0.084 0.000 1.090 356 F CA 0.901 58.831 58.000 -0.117 0.000 1.293 356 F CB 0.071 39.003 39.000 -0.113 0.000 1.013 356 F HN 0.502 nan 8.300 nan 0.000 0.486 357 A N -2.073 120.803 122.820 0.094 0.000 2.586 357 A HA 0.466 4.785 4.320 -0.000 0.000 0.291 357 A C -2.139 175.439 177.584 -0.010 0.000 1.062 357 A CA -1.028 51.028 52.037 0.032 0.000 0.666 357 A CB 0.090 19.134 19.000 0.073 0.000 1.281 357 A HN -0.170 nan 8.150 nan 0.000 0.421 358 P HA -0.164 nan 4.420 nan 0.000 0.216 358 P C 0.307 177.603 177.300 -0.006 0.000 1.154 358 P CA 2.149 65.218 63.100 -0.053 0.000 0.865 358 P CB 0.033 31.704 31.700 -0.048 0.000 0.789 359 D N -1.962 118.456 120.400 0.031 0.000 2.395 359 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 359 D C 0.093 176.476 176.300 0.139 0.000 1.146 359 D CA -0.101 53.938 54.000 0.066 0.000 0.830 359 D CB -0.484 40.349 40.800 0.056 0.000 0.958 359 D HN 0.068 nan 8.370 nan 0.000 0.501 360 L N 0.637 121.936 121.223 0.127 0.000 2.448 360 L HA 0.324 4.664 4.340 -0.000 0.000 0.257 360 L C -1.628 175.312 176.870 0.117 0.000 1.504 360 L CA -0.801 54.130 54.840 0.151 0.000 0.852 360 L CB 1.352 43.460 42.059 0.082 0.000 1.051 360 L HN -0.168 nan 8.230 nan 0.000 0.518 361 V N 3.910 123.900 119.914 0.126 0.000 2.370 361 V HA 0.528 4.648 4.120 -0.000 0.000 0.283 361 V C 0.186 176.333 176.094 0.089 0.000 1.023 361 V CA -0.371 61.971 62.300 0.070 0.000 0.857 361 V CB 1.542 33.373 31.823 0.015 0.000 0.985 361 V HN 0.425 nan 8.190 nan 0.000 0.443 362 L N 3.520 124.772 121.223 0.049 0.000 2.319 362 L HA 0.719 5.059 4.340 -0.000 0.000 0.267 362 L C -0.579 176.307 176.870 0.026 0.000 1.011 362 L CA -0.674 54.181 54.840 0.025 0.000 0.818 362 L CB 2.176 44.200 42.059 -0.058 0.000 1.316 362 L HN 0.552 nan 8.230 nan 0.000 0.432 363 D N -0.750 119.705 120.400 0.093 0.000 2.414 363 D HA 0.294 4.934 4.640 -0.000 0.000 0.241 363 D C 0.724 177.136 176.300 0.187 0.000 1.008 363 D CA -0.596 53.461 54.000 0.095 0.000 1.001 363 D CB 1.865 42.720 40.800 0.091 0.000 1.277 363 D HN 0.388 nan 8.370 nan 0.000 0.538 364 R N 0.537 121.133 120.500 0.160 0.000 2.081 364 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 364 R C 0.682 177.088 176.300 0.178 0.000 1.131 364 R CA 1.597 57.828 56.100 0.218 0.000 0.960 364 R CB -0.070 30.307 30.300 0.129 0.000 0.856 364 R HN 0.560 nan 8.270 nan 0.000 0.436 365 D N 0.276 120.747 120.400 0.118 0.000 2.219 365 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 365 D C 1.259 177.610 176.300 0.085 0.000 0.970 365 D CA 1.023 55.072 54.000 0.082 0.000 0.851 365 D CB 0.039 40.877 40.800 0.064 0.000 0.943 365 D HN 0.475 nan 8.370 nan 0.000 0.488 366 E N 0.217 120.493 120.200 0.127 0.000 2.427 366 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 366 E C 1.764 178.418 176.600 0.090 0.000 1.028 366 E CA 0.198 56.674 56.400 0.127 0.000 0.864 366 E CB 0.091 29.893 29.700 0.170 0.000 0.813 366 E HN 0.145 nan 8.360 nan 0.000 0.514 367 G N 0.963 109.806 108.800 0.072 0.000 3.233 367 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.227 367 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.227 367 G C 1.137 175.900 174.900 -0.228 0.000 1.175 367 G CA -0.210 44.736 45.100 -0.256 0.000 0.781 367 G HN 0.044 nan 8.290 nan 0.000 0.542 368 K N 0.118 120.471 120.400 -0.079 0.000 2.314 368 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 368 K C 2.281 178.855 176.600 -0.043 0.000 1.045 368 K CA 0.822 57.077 56.287 -0.055 0.000 0.988 368 K CB -0.025 32.468 32.500 -0.011 0.000 0.783 368 K HN 0.491 nan 8.250 nan 0.000 0.484 369 C N -0.166 119.115 119.300 -0.032 0.000 2.511 369 C HA 0.167 4.626 4.460 -0.000 0.000 0.277 369 C C 0.806 175.782 174.990 -0.024 0.000 1.451 369 C CA -0.789 58.222 59.018 -0.012 0.000 1.735 369 C CB -1.183 26.566 27.740 0.015 0.000 1.704 369 C HN -0.135 nan 8.230 nan 0.000 0.571 370 V N 1.539 121.417 119.914 -0.061 0.000 2.443 370 V HA 0.318 4.438 4.120 -0.000 0.000 0.293 370 V C -0.111 175.966 176.094 -0.028 0.000 1.021 370 V CA -0.377 61.897 62.300 -0.044 0.000 0.848 370 V CB 1.322 33.094 31.823 -0.085 0.000 0.998 370 V HN 0.425 nan 8.190 nan 0.000 0.424 371 E N 3.187 123.398 120.200 0.019 0.000 2.417 371 E HA 0.335 4.685 4.350 -0.000 0.000 0.261 371 E C 1.314 177.987 176.600 0.122 0.000 1.000 371 E CA 1.146 57.565 56.400 0.031 0.000 0.919 371 E CB 0.518 30.224 29.700 0.010 0.000 0.955 371 E HN 1.092 nan 8.360 nan 0.000 0.455 372 G N 4.231 113.076 108.800 0.075 0.000 2.205 372 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 372 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 372 G C 0.723 175.646 174.900 0.039 0.000 0.980 372 G CA 0.349 45.529 45.100 0.133 0.000 0.632 372 G HN 0.646 nan 8.290 nan 0.000 0.533 373 I N -0.227 120.245 120.570 -0.164 0.000 3.228 373 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 373 I C 2.387 178.203 176.117 -0.501 0.000 1.221 373 I CA 0.664 61.654 61.300 -0.517 0.000 1.458 373 I CB 0.066 37.608 38.000 -0.765 0.000 1.105 373 I HN 0.247 nan 8.210 nan 0.000 0.445 374 L N 1.156 122.186 121.223 -0.321 0.000 2.131 374 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 374 L C 2.241 179.087 176.870 -0.040 0.000 1.092 374 L CA 1.925 56.647 54.840 -0.197 0.000 0.759 374 L CB -0.744 41.260 42.059 -0.092 0.000 0.903 374 L HN 0.296 nan 8.230 nan 0.000 0.435 375 E N -0.172 120.012 120.200 -0.028 0.000 2.038 375 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 375 E C 2.175 178.820 176.600 0.075 0.000 1.000 375 E CA 2.169 58.589 56.400 0.034 0.000 0.803 375 E CB -0.280 29.445 29.700 0.040 0.000 0.750 375 E HN 0.641 nan 8.360 nan 0.000 0.448 376 I N 0.211 120.811 120.570 0.051 0.000 2.493 376 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 376 I C 1.969 178.275 176.117 0.315 0.000 1.160 376 I CA 0.448 61.832 61.300 0.140 0.000 1.445 376 I CB -0.286 37.754 38.000 0.068 0.000 1.086 376 I HN 0.134 nan 8.210 nan 0.000 0.433 377 F N 1.505 121.467 119.950 0.021 0.000 2.186 377 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 377 F C 2.299 178.117 175.800 0.029 0.000 1.090 377 F CA 1.034 59.058 58.000 0.040 0.000 1.307 377 F CB -0.876 38.145 39.000 0.036 0.000 1.019 377 F HN 0.120 nan 8.300 nan 0.000 0.489 378 D N -0.337 120.197 120.400 0.224 0.000 2.144 378 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 378 D C 2.447 178.804 176.300 0.096 0.000 0.984 378 D CA 1.159 55.234 54.000 0.125 0.000 0.834 378 D CB -0.352 40.503 40.800 0.092 0.000 0.955 378 D HN 0.249 nan 8.370 nan 0.000 0.465 379 M N -0.013 119.659 119.600 0.119 0.000 2.132 379 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 379 M C 2.279 178.632 176.300 0.087 0.000 1.065 379 M CA 1.001 56.368 55.300 0.112 0.000 1.122 379 M CB -0.186 32.514 32.600 0.166 0.000 1.365 379 M HN -0.011 nan 8.290 nan 0.000 0.411 380 L N -0.208 121.067 121.223 0.087 0.000 2.141 380 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 380 L C 2.258 179.124 176.870 -0.007 0.000 1.094 380 L CA 0.915 55.774 54.840 0.031 0.000 0.763 380 L CB -0.567 41.480 42.059 -0.022 0.000 0.908 380 L HN 0.333 nan 8.230 nan 0.000 0.437 381 L N -0.613 120.608 121.223 -0.003 0.000 2.131 381 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 381 L C 2.853 179.712 176.870 -0.018 0.000 1.087 381 L CA 0.884 55.712 54.840 -0.021 0.000 0.767 381 L CB -0.590 41.466 42.059 -0.005 0.000 0.917 381 L HN 0.195 nan 8.230 nan 0.000 0.441 382 A N -0.225 122.586 122.820 -0.014 0.000 1.873 382 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 382 A C 2.362 179.890 177.584 -0.092 0.000 1.186 382 A CA 2.248 54.256 52.037 -0.050 0.000 0.616 382 A CB -0.921 18.050 19.000 -0.048 0.000 0.823 382 A HN 0.351 nan 8.150 nan 0.000 0.442 383 T N -0.166 114.343 114.554 -0.075 0.000 2.746 383 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 383 T C 1.997 176.680 174.700 -0.028 0.000 1.039 383 T CA 1.917 63.944 62.100 -0.122 0.000 1.142 383 T CB -0.588 68.284 68.868 0.008 0.000 0.866 383 T HN 0.532 nan 8.240 nan 0.000 0.444 384 T N 1.542 116.138 114.554 0.071 0.000 2.708 384 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 384 T C 2.316 177.058 174.700 0.070 0.000 1.037 384 T CA 1.533 63.711 62.100 0.131 0.000 1.146 384 T CB -0.521 68.360 68.868 0.021 0.000 0.865 384 T HN 0.406 nan 8.240 nan 0.000 0.435 385 S N 0.637 116.333 115.700 -0.007 0.000 2.383 385 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 385 S C 2.180 176.752 174.600 -0.048 0.000 1.030 385 S CA 1.423 59.606 58.200 -0.029 0.000 1.002 385 S CB -0.204 62.968 63.200 -0.045 0.000 0.829 385 S HN 0.287 nan 8.310 nan 0.000 0.467 386 R N 0.411 120.841 120.500 -0.116 0.000 2.066 386 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 386 R C 1.759 177.974 176.300 -0.142 0.000 1.131 386 R CA 1.893 57.875 56.100 -0.197 0.000 0.955 386 R CB -1.350 28.725 30.300 -0.375 0.000 0.851 386 R HN 0.474 nan 8.270 nan 0.000 0.432 387 F N 0.811 120.754 119.950 -0.013 0.000 2.202 387 F HA -0.056 4.470 4.527 -0.000 0.000 0.301 387 F C 2.487 178.300 175.800 0.021 0.000 1.082 387 F CA 1.722 59.738 58.000 0.027 0.000 1.313 387 F CB -0.537 38.500 39.000 0.063 0.000 1.024 387 F HN 0.116 nan 8.300 nan 0.000 0.495 388 R N 0.770 121.367 120.500 0.161 0.000 2.073 388 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 388 R C 2.039 178.364 176.300 0.041 0.000 1.134 388 R CA 1.992 58.133 56.100 0.067 0.000 0.952 388 R CB -0.365 29.941 30.300 0.009 0.000 0.850 388 R HN 0.292 nan 8.270 nan 0.000 0.433 389 E N 0.412 120.622 120.200 0.017 0.000 2.085 389 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 389 E C 1.940 178.552 176.600 0.020 0.000 0.994 389 E CA 1.527 57.927 56.400 0.001 0.000 0.801 389 E CB -0.103 29.581 29.700 -0.026 0.000 0.743 389 E HN 0.388 nan 8.360 nan 0.000 0.453 390 L N 0.429 121.679 121.223 0.044 0.000 2.551 390 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 390 L C 0.165 177.090 176.870 0.093 0.000 1.153 390 L CA 0.338 55.217 54.840 0.066 0.000 0.851 390 L CB -0.305 41.809 42.059 0.092 0.000 0.959 390 L HN 0.054 nan 8.230 nan 0.000 0.451 391 K N 0.835 121.294 120.400 0.099 0.000 3.393 391 K HA -0.194 4.126 4.320 -0.000 0.000 0.272 391 K C -0.142 176.554 176.600 0.160 0.000 1.004 391 K CA 0.061 56.409 56.287 0.102 0.000 0.764 391 K CB -1.579 30.959 32.500 0.063 0.000 1.373 391 K HN 0.092 nan 8.250 nan 0.000 0.458 392 L N 1.728 123.092 121.223 0.236 0.000 2.578 392 L HA -0.079 4.261 4.340 -0.000 0.000 0.279 392 L C 0.534 177.609 176.870 0.341 0.000 1.227 392 L CA 1.080 56.088 54.840 0.279 0.000 0.900 392 L CB 0.480 42.727 42.059 0.314 0.000 1.144 392 L HN 0.132 nan 8.230 nan 0.000 0.496 393 Q N 3.749 123.673 119.800 0.206 0.000 2.214 393 Q HA 0.097 4.437 4.340 -0.000 0.000 0.251 393 Q C 0.847 176.853 176.000 0.010 0.000 0.936 393 Q CA -0.227 55.693 55.803 0.194 0.000 0.894 393 Q CB 0.984 29.784 28.738 0.103 0.000 1.252 393 Q HN 0.817 nan 8.270 nan 0.000 0.448 394 H N 2.110 121.111 119.070 -0.114 0.000 2.289 394 H HA -0.156 4.400 4.556 0.000 0.000 0.296 394 H C 1.025 176.189 175.328 -0.273 0.000 1.091 394 H CA 1.991 57.766 56.048 -0.456 0.000 1.274 394 H CB 0.601 30.337 29.762 -0.043 0.000 1.364 394 H HN 0.450 nan 8.280 nan 0.000 0.490 395 K N 0.201 120.520 120.400 -0.136 0.000 2.147 395 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 395 K C 2.131 178.650 176.600 -0.135 0.000 1.049 395 K CA 1.585 57.776 56.287 -0.161 0.000 0.936 395 K CB -0.003 32.483 32.500 -0.025 0.000 0.722 395 K HN 0.567 nan 8.250 nan 0.000 0.446 396 E N 0.011 120.155 120.200 -0.093 0.000 2.072 396 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 396 E C 1.882 178.412 176.600 -0.117 0.000 0.982 396 E CA 0.974 57.337 56.400 -0.061 0.000 0.803 396 E CB -0.205 29.494 29.700 -0.001 0.000 0.755 396 E HN 0.340 nan 8.360 nan 0.000 0.453 397 Y N 2.020 122.106 120.300 -0.357 0.000 2.165 397 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 397 Y C 1.861 177.551 175.900 -0.351 0.000 1.155 397 Y CA 1.357 59.180 58.100 -0.462 0.000 1.164 397 Y CB -0.403 37.505 38.460 -0.921 0.000 0.978 397 Y HN -0.074 nan 8.280 nan 0.000 0.513 398 L N -0.899 119.924 121.223 -0.667 0.000 2.012 398 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 398 L C 2.660 179.329 176.870 -0.336 0.000 1.073 398 L CA 1.586 56.058 54.840 -0.615 0.000 0.748 398 L CB -1.066 40.740 42.059 -0.421 0.000 0.891 398 L HN 0.354 nan 8.230 nan 0.000 0.431 399 C N -1.148 118.026 119.300 -0.211 0.000 2.453 399 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 399 C C 2.835 177.773 174.990 -0.086 0.000 1.262 399 C CA 0.234 59.189 59.018 -0.105 0.000 1.718 399 C CB -0.539 27.173 27.740 -0.046 0.000 2.031 399 C HN 0.334 nan 8.230 nan 0.000 0.480 400 V N 1.361 121.214 119.914 -0.102 0.000 2.282 400 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 400 V C 2.634 178.694 176.094 -0.056 0.000 1.057 400 V CA 2.110 64.379 62.300 -0.051 0.000 1.032 400 V CB -0.719 31.083 31.823 -0.035 0.000 0.645 400 V HN 0.550 nan 8.190 nan 0.000 0.447 401 K N -0.145 120.156 120.400 -0.164 0.000 2.063 401 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 401 K C 2.210 178.876 176.600 0.111 0.000 1.048 401 K CA 1.625 57.840 56.287 -0.120 0.000 0.928 401 K CB -0.299 31.957 32.500 -0.407 0.000 0.713 401 K HN 0.462 nan 8.250 nan 0.000 0.442 402 A N 1.019 123.906 122.820 0.112 0.000 1.898 402 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 402 A C 2.113 179.732 177.584 0.059 0.000 1.181 402 A CA 1.536 53.651 52.037 0.130 0.000 0.620 402 A CB -0.390 18.616 19.000 0.009 0.000 0.819 402 A HN 0.300 nan 8.150 nan 0.000 0.442 403 M N -0.716 118.904 119.600 0.034 0.000 2.159 403 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 403 M C 2.023 178.356 176.300 0.055 0.000 1.063 403 M CA 1.311 56.631 55.300 0.033 0.000 1.110 403 M CB -0.470 32.145 32.600 0.026 0.000 1.374 403 M HN 0.388 nan 8.290 nan 0.000 0.411 404 I N 0.113 120.725 120.570 0.070 0.000 2.208 404 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 404 I C 2.409 178.584 176.117 0.096 0.000 1.097 404 I CA 1.054 62.401 61.300 0.078 0.000 1.363 404 I CB -0.354 37.691 38.000 0.075 0.000 1.051 404 I HN 0.293 nan 8.210 nan 0.000 0.413 405 L N 0.724 122.027 121.223 0.132 0.000 2.027 405 L HA -0.134 4.205 4.340 -0.000 0.000 0.206 405 L C 2.117 179.042 176.870 0.093 0.000 1.074 405 L CA 1.864 56.781 54.840 0.128 0.000 0.745 405 L CB -0.404 41.722 42.059 0.111 0.000 0.898 405 L HN 0.125 nan 8.230 nan 0.000 0.433 406 L N -0.522 120.741 121.223 0.067 0.000 2.478 406 L HA -0.025 4.315 4.340 -0.000 0.000 0.223 406 L C 1.722 178.627 176.870 0.058 0.000 1.140 406 L CA 0.805 55.685 54.840 0.067 0.000 0.842 406 L CB -0.586 41.499 42.059 0.042 0.000 0.953 406 L HN 0.466 nan 8.230 nan 0.000 0.452 407 N N -0.692 118.041 118.700 0.055 0.000 2.214 407 N HA 0.035 4.775 4.740 -0.000 0.000 0.214 407 N C 0.627 176.165 175.510 0.047 0.000 1.132 407 N CA -0.112 52.966 53.050 0.047 0.000 0.856 407 N CB 0.497 39.009 38.487 0.042 0.000 1.020 407 N HN 0.046 nan 8.380 nan 0.000 0.509 408 S N 0.319 116.052 115.700 0.054 0.000 2.679 408 S HA 0.003 4.473 4.470 -0.000 0.000 0.233 408 S C 0.411 175.036 174.600 0.042 0.000 0.951 408 S CA -0.363 57.866 58.200 0.049 0.000 0.973 408 S CB 0.073 63.309 63.200 0.060 0.000 0.778 408 S HN 0.348 nan 8.310 nan 0.000 0.477 409 S N 2.376 118.100 115.700 0.040 0.000 3.530 409 S HA 0.355 4.825 4.470 -0.000 0.000 0.279 409 S C 0.310 174.932 174.600 0.036 0.000 1.280 409 S CA -0.624 57.597 58.200 0.035 0.000 0.946 409 S CB -0.289 62.933 63.200 0.038 0.000 1.501 409 S HN 0.075 nan 8.310 nan 0.000 0.498 422 S N -0.492 115.205 115.700 -0.006 0.000 2.406 422 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 422 S C 1.882 176.484 174.600 0.003 0.000 1.020 422 S CA 2.169 60.364 58.200 -0.007 0.000 0.965 422 S CB -0.283 62.920 63.200 0.004 0.000 0.798 422 S HN 0.264 nan 8.310 nan 0.000 0.488 423 S N 0.584 116.293 115.700 0.015 0.000 2.368 423 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 423 S C 2.018 176.632 174.600 0.023 0.000 1.030 423 S CA 1.282 59.496 58.200 0.024 0.000 0.999 423 S CB -0.266 62.950 63.200 0.027 0.000 0.844 423 S HN 0.505 nan 8.310 nan 0.000 0.459 424 R N 1.174 121.682 120.500 0.014 0.000 2.096 424 R HA 0.074 4.414 4.340 -0.000 0.000 0.235 424 R C 2.406 178.726 176.300 0.034 0.000 1.127 424 R CA 1.227 57.337 56.100 0.016 0.000 0.968 424 R CB -0.144 30.150 30.300 -0.010 0.000 0.861 424 R HN 0.266 nan 8.270 nan 0.000 0.440 425 K N 0.415 120.825 120.400 0.017 0.000 2.063 425 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 425 K C 1.960 178.598 176.600 0.064 0.000 1.048 425 K CA 1.044 57.350 56.287 0.031 0.000 0.928 425 K CB -0.655 31.842 32.500 -0.006 0.000 0.713 425 K HN 0.147 nan 8.250 nan 0.000 0.442 426 L N 1.258 122.504 121.223 0.040 0.000 1.976 426 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 426 L C 2.316 179.219 176.870 0.056 0.000 1.071 426 L CA 2.150 57.016 54.840 0.042 0.000 0.746 426 L CB -1.039 41.039 42.059 0.031 0.000 0.890 426 L HN 0.183 nan 8.230 nan 0.000 0.432 427 A N -1.469 121.387 122.820 0.060 0.000 1.948 427 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 427 A C 2.300 179.930 177.584 0.076 0.000 1.177 427 A CA 2.076 54.148 52.037 0.059 0.000 0.636 427 A CB -1.153 17.882 19.000 0.058 0.000 0.815 427 A HN 0.760 nan 8.150 nan 0.000 0.449 428 H N -0.735 118.335 119.070 -0.001 0.000 2.389 428 H HA 0.061 4.617 4.556 -0.000 0.000 0.299 428 H C 1.786 177.110 175.328 -0.007 0.000 1.081 428 H CA 1.697 57.741 56.048 -0.005 0.000 1.345 428 H CB -0.167 29.589 29.762 -0.010 0.000 1.393 428 H HN 0.374 nan 8.280 nan 0.000 0.520 429 L N -0.731 120.501 121.223 0.016 0.000 2.044 429 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 429 L C 2.191 179.028 176.870 -0.055 0.000 1.075 429 L CA 0.918 55.736 54.840 -0.036 0.000 0.747 429 L CB -0.254 41.819 42.059 0.024 0.000 0.903 429 L HN 0.331 nan 8.230 nan 0.000 0.435 430 L N 0.282 121.495 121.223 -0.018 0.000 2.042 430 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 430 L C 2.251 179.100 176.870 -0.036 0.000 1.076 430 L CA 1.861 56.693 54.840 -0.013 0.000 0.749 430 L CB -1.108 40.957 42.059 0.011 0.000 0.893 430 L HN 0.348 nan 8.230 nan 0.000 0.432 431 N N -0.222 118.444 118.700 -0.056 0.000 2.120 431 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 431 N C 1.759 177.205 175.510 -0.108 0.000 1.024 431 N CA 1.546 54.553 53.050 -0.072 0.000 0.852 431 N CB 0.039 38.478 38.487 -0.079 0.000 1.003 431 N HN 0.506 nan 8.380 nan 0.000 0.424 432 A N 0.882 123.596 122.820 -0.177 0.000 1.877 432 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 432 A C 2.561 180.085 177.584 -0.100 0.000 1.186 432 A CA 1.608 53.542 52.037 -0.172 0.000 0.620 432 A CB -0.859 18.010 19.000 -0.217 0.000 0.822 432 A HN 0.192 nan 8.150 nan 0.000 0.443 433 V N -0.286 119.580 119.914 -0.079 0.000 2.343 433 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 433 V C 2.715 178.796 176.094 -0.023 0.000 1.051 433 V CA 2.435 64.704 62.300 -0.050 0.000 1.036 433 V CB -1.373 30.424 31.823 -0.043 0.000 0.654 433 V HN 0.602 nan 8.190 nan 0.000 0.451 434 T N -0.504 114.039 114.554 -0.018 0.000 2.720 434 T HA -0.238 4.111 4.350 -0.000 0.000 0.268 434 T C 1.847 176.556 174.700 0.016 0.000 1.037 434 T CA 1.737 63.838 62.100 0.003 0.000 1.144 434 T CB -0.422 68.448 68.868 0.002 0.000 0.864 434 T HN 0.542 nan 8.240 nan 0.000 0.444 435 D N 0.989 121.388 120.400 -0.002 0.000 2.218 435 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 435 D C 2.182 178.517 176.300 0.058 0.000 0.976 435 D CA 1.084 55.093 54.000 0.015 0.000 0.853 435 D CB -0.046 40.738 40.800 -0.027 0.000 0.939 435 D HN 0.410 nan 8.370 nan 0.000 0.481 436 A N 0.465 123.306 122.820 0.036 0.000 1.930 436 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 436 A C 2.155 179.847 177.584 0.181 0.000 1.176 436 A CA 0.634 52.724 52.037 0.088 0.000 0.632 436 A CB -0.516 18.487 19.000 0.004 0.000 0.819 436 A HN 0.325 nan 8.150 nan 0.000 0.445 437 L N -0.002 121.280 121.223 0.097 0.000 2.056 437 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 437 L C 2.283 179.206 176.870 0.089 0.000 1.078 437 L CA 1.796 56.684 54.840 0.080 0.000 0.749 437 L CB -0.509 41.576 42.059 0.043 0.000 0.901 437 L HN 0.128 nan 8.230 nan 0.000 0.433 438 V N -1.134 118.837 119.914 0.096 0.000 2.407 438 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 438 V C 2.154 178.313 176.094 0.108 0.000 1.055 438 V CA 2.026 64.375 62.300 0.082 0.000 1.049 438 V CB -0.989 30.881 31.823 0.077 0.000 0.662 438 V HN 0.785 nan 8.190 nan 0.000 0.455 439 W N 0.564 121.855 121.300 -0.015 0.000 2.355 439 W HA -0.180 4.480 4.660 -0.000 0.000 0.309 439 W C 2.284 178.796 176.519 -0.011 0.000 1.206 439 W CA 2.067 59.403 57.345 -0.014 0.000 1.284 439 W CB -0.533 28.915 29.460 -0.021 0.000 1.145 439 W HN 0.037 nan 8.180 nan 0.000 0.502 440 V N 1.668 121.570 119.914 -0.020 0.000 2.252 440 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 440 V C 2.300 178.230 176.094 -0.273 0.000 1.056 440 V CA 2.394 64.538 62.300 -0.261 0.000 1.022 440 V CB -1.054 30.758 31.823 -0.019 0.000 0.641 440 V HN 0.258 nan 8.190 nan 0.000 0.445 441 I N 0.365 120.858 120.570 -0.129 0.000 2.264 441 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 441 I C 2.634 178.666 176.117 -0.141 0.000 1.111 441 I CA 1.497 62.738 61.300 -0.097 0.000 1.382 441 I CB -0.626 37.354 38.000 -0.034 0.000 1.060 441 I HN 0.315 nan 8.210 nan 0.000 0.418 442 A N 0.671 123.383 122.820 -0.179 0.000 1.972 442 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 442 A C 2.212 179.648 177.584 -0.247 0.000 1.169 442 A CA 1.374 53.304 52.037 -0.177 0.000 0.635 442 A CB -0.273 18.640 19.000 -0.144 0.000 0.810 442 A HN 0.228 nan 8.150 nan 0.000 0.446 443 K N 0.739 120.888 120.400 -0.418 0.000 2.288 443 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 443 K C 2.156 178.621 176.600 -0.226 0.000 1.048 443 K CA 1.256 57.308 56.287 -0.393 0.000 0.956 443 K CB -0.676 31.441 32.500 -0.639 0.000 0.746 443 K HN 0.686 nan 8.250 nan 0.000 0.461 444 S N 0.310 115.899 115.700 -0.185 0.000 2.420 444 S HA -0.124 4.346 4.470 -0.000 0.000 0.237 444 S C 1.603 176.156 174.600 -0.078 0.000 1.023 444 S CA 1.402 59.538 58.200 -0.107 0.000 0.991 444 S CB -0.567 62.587 63.200 -0.076 0.000 0.792 444 S HN 0.451 nan 8.310 nan 0.000 0.488 445 G N 1.262 110.012 108.800 -0.083 0.000 2.141 445 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 445 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 445 G C 0.081 174.957 174.900 -0.039 0.000 0.982 445 G CA 0.199 45.265 45.100 -0.057 0.000 0.662 445 G HN 1.090 nan 8.290 nan 0.000 0.527 446 I N -1.204 119.343 120.570 -0.038 0.000 2.934 446 I HA 0.788 4.958 4.170 -0.000 0.000 0.315 446 I C 1.071 177.175 176.117 -0.021 0.000 0.997 446 I CA -0.368 60.917 61.300 -0.025 0.000 1.184 446 I CB 1.245 39.233 38.000 -0.020 0.000 1.400 446 I HN 0.267 nan 8.210 nan 0.000 0.549 447 S N 2.024 117.715 115.700 -0.014 0.000 2.554 447 S HA -0.087 4.383 4.470 -0.000 0.000 0.290 447 S C 1.325 175.919 174.600 -0.010 0.000 1.309 447 S CA 0.466 58.660 58.200 -0.010 0.000 1.047 447 S CB 0.675 63.871 63.200 -0.007 0.000 0.828 447 S HN 0.838 nan 8.310 nan 0.000 0.509 448 S N 1.891 117.587 115.700 -0.007 0.000 2.368 448 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 448 S C 1.906 176.505 174.600 -0.002 0.000 1.030 448 S CA 1.830 60.027 58.200 -0.005 0.000 0.999 448 S CB -0.706 62.493 63.200 -0.001 0.000 0.844 448 S HN 0.865 nan 8.310 nan 0.000 0.459 449 Q N 0.717 120.517 119.800 -0.001 0.000 2.124 449 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 449 Q C 2.031 178.031 176.000 0.001 0.000 0.977 449 Q CA 1.764 57.567 55.803 0.001 0.000 0.850 449 Q CB -0.479 28.259 28.738 0.000 0.000 0.901 449 Q HN 0.423 nan 8.270 nan 0.000 0.429 450 Q N -0.253 119.546 119.800 -0.002 0.000 2.311 450 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 450 Q C 1.828 177.828 176.000 -0.000 0.000 0.954 450 Q CA 1.013 56.815 55.803 -0.001 0.000 0.885 450 Q CB 0.073 28.809 28.738 -0.004 0.000 0.963 450 Q HN 0.614 nan 8.270 nan 0.000 0.471 451 Q N -0.541 119.257 119.800 -0.003 0.000 2.123 451 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 451 Q C 2.082 178.085 176.000 0.005 0.000 0.966 451 Q CA 1.187 56.988 55.803 -0.004 0.000 0.845 451 Q CB 0.220 28.952 28.738 -0.011 0.000 0.907 451 Q HN 0.223 nan 8.270 nan 0.000 0.439 452 S N 0.242 115.946 115.700 0.007 0.000 2.368 452 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 452 S C 1.864 176.472 174.600 0.014 0.000 1.029 452 S CA 0.876 59.083 58.200 0.012 0.000 0.988 452 S CB -0.003 63.203 63.200 0.010 0.000 0.838 452 S HN 0.306 nan 8.310 nan 0.000 0.462 453 M N 1.024 120.631 119.600 0.011 0.000 2.229 453 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 453 M C 2.177 178.487 176.300 0.017 0.000 1.063 453 M CA 1.216 56.523 55.300 0.012 0.000 1.114 453 M CB -1.039 31.565 32.600 0.007 0.000 1.387 453 M HN 0.269 nan 8.290 nan 0.000 0.420 454 R N 0.325 120.836 120.500 0.018 0.000 2.073 454 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 454 R C 2.219 178.543 176.300 0.040 0.000 1.120 454 R CA 0.944 57.061 56.100 0.028 0.000 0.967 454 R CB -0.260 30.054 30.300 0.024 0.000 0.862 454 R HN 0.232 nan 8.270 nan 0.000 0.436 455 L N 0.815 122.058 121.223 0.034 0.000 2.017 455 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 455 L C 2.216 179.113 176.870 0.045 0.000 1.073 455 L CA 2.236 57.100 54.840 0.040 0.000 0.745 455 L CB -0.664 41.414 42.059 0.031 0.000 0.894 455 L HN 0.225 nan 8.230 nan 0.000 0.432 456 A N -0.639 122.202 122.820 0.035 0.000 1.930 456 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 456 A C 2.108 179.715 177.584 0.039 0.000 1.175 456 A CA 1.714 53.771 52.037 0.034 0.000 0.627 456 A CB -0.722 18.293 19.000 0.024 0.000 0.815 456 A HN 0.615 nan 8.150 nan 0.000 0.443 457 N N 0.006 118.728 118.700 0.036 0.000 2.216 457 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 457 N C 1.695 177.234 175.510 0.049 0.000 1.017 457 N CA 1.058 54.125 53.050 0.028 0.000 0.861 457 N CB -0.328 38.166 38.487 0.013 0.000 0.986 457 N HN 0.491 nan 8.380 nan 0.000 0.428 458 L N 0.736 122.014 121.223 0.092 0.000 2.027 458 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 458 L C 2.237 179.210 176.870 0.171 0.000 1.074 458 L CA 0.761 55.707 54.840 0.176 0.000 0.745 458 L CB -0.404 41.761 42.059 0.178 0.000 0.898 458 L HN 0.100 nan 8.230 nan 0.000 0.433 459 L N -0.979 120.312 121.223 0.113 0.000 2.131 459 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 459 L C 2.603 179.529 176.870 0.092 0.000 1.092 459 L CA 1.182 56.081 54.840 0.099 0.000 0.759 459 L CB -0.357 41.743 42.059 0.068 0.000 0.903 459 L HN 0.346 nan 8.230 nan 0.000 0.435 460 M N -0.733 118.913 119.600 0.077 0.000 2.319 460 M HA -0.155 4.325 4.480 -0.000 0.000 0.265 460 M C 2.123 178.500 176.300 0.128 0.000 1.068 460 M CA 1.381 56.725 55.300 0.073 0.000 1.118 460 M CB -0.183 32.453 32.600 0.060 0.000 1.395 460 M HN 0.262 nan 8.290 nan 0.000 0.435 461 L N 0.106 121.399 121.223 0.116 0.000 2.362 461 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 461 L C 2.166 179.161 176.870 0.209 0.000 1.134 461 L CA 0.511 55.414 54.840 0.105 0.000 0.807 461 L CB -0.463 41.411 42.059 -0.309 0.000 0.927 461 L HN 0.367 nan 8.230 nan 0.000 0.447 462 L N -1.090 120.249 121.223 0.195 0.000 2.046 462 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 462 L C 2.670 179.606 176.870 0.110 0.000 1.077 462 L CA 1.092 56.038 54.840 0.177 0.000 0.747 462 L CB -0.549 41.589 42.059 0.131 0.000 0.896 462 L HN 0.212 nan 8.230 nan 0.000 0.432 463 S N -1.297 114.424 115.700 0.035 0.000 2.402 463 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 463 S C 1.809 176.354 174.600 -0.092 0.000 1.030 463 S CA 1.059 59.221 58.200 -0.063 0.000 1.003 463 S CB -0.471 62.627 63.200 -0.171 0.000 0.813 463 S HN 0.471 nan 8.310 nan 0.000 0.477 464 H N 0.084 119.179 119.070 0.041 0.000 2.428 464 H HA 0.088 4.644 4.556 0.000 0.000 0.296 464 H C 2.221 177.608 175.328 0.100 0.000 1.062 464 H CA 1.202 57.274 56.048 0.040 0.000 1.350 464 H CB -0.237 29.506 29.762 -0.032 0.000 1.403 464 H HN 0.273 nan 8.280 nan 0.000 0.533 465 V N 1.106 121.150 119.914 0.218 0.000 2.379 465 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 465 V C 2.659 178.819 176.094 0.111 0.000 1.044 465 V CA 1.616 64.024 62.300 0.180 0.000 1.036 465 V CB -0.364 31.577 31.823 0.198 0.000 0.664 465 V HN 0.207 nan 8.190 nan 0.000 0.453 466 R N 0.062 120.616 120.500 0.091 0.000 2.096 466 R HA -0.194 4.145 4.340 -0.000 0.000 0.235 466 R C 2.400 178.726 176.300 0.044 0.000 1.127 466 R CA 1.894 58.021 56.100 0.044 0.000 0.968 466 R CB -0.930 29.391 30.300 0.036 0.000 0.861 466 R HN 0.679 nan 8.270 nan 0.000 0.440 467 H N -0.205 118.861 119.070 -0.007 0.000 2.326 467 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 467 H C 1.467 176.803 175.328 0.014 0.000 1.081 467 H CA 1.828 57.873 56.048 -0.006 0.000 1.334 467 H CB -0.080 29.672 29.762 -0.017 0.000 1.385 467 H HN 0.336 nan 8.280 nan 0.000 0.504 468 A N -0.000 122.903 122.820 0.139 0.000 2.070 468 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 468 A C 2.749 180.325 177.584 -0.013 0.000 1.159 468 A CA 1.595 53.684 52.037 0.086 0.000 0.656 468 A CB -0.723 18.358 19.000 0.135 0.000 0.800 468 A HN 0.506 nan 8.150 nan 0.000 0.453 469 S N 0.020 115.697 115.700 -0.038 0.000 2.345 469 S HA -0.166 4.303 4.470 -0.000 0.000 0.219 469 S C 1.855 176.374 174.600 -0.135 0.000 1.031 469 S CA 1.489 59.631 58.200 -0.096 0.000 0.984 469 S CB -0.588 62.549 63.200 -0.105 0.000 0.874 469 S HN 0.764 nan 8.310 nan 0.000 0.451 470 N N 0.415 119.029 118.700 -0.143 0.000 2.104 470 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 470 N C 1.779 177.209 175.510 -0.132 0.000 1.024 470 N CA 1.076 54.041 53.050 -0.142 0.000 0.853 470 N CB -0.030 38.366 38.487 -0.151 0.000 1.008 470 N HN 0.244 nan 8.380 nan 0.000 0.424 471 K N 0.610 120.905 120.400 -0.176 0.000 2.057 471 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 471 K C 2.138 178.730 176.600 -0.014 0.000 1.050 471 K CA 0.894 57.118 56.287 -0.105 0.000 0.935 471 K CB -0.775 31.647 32.500 -0.130 0.000 0.715 471 K HN 0.237 nan 8.250 nan 0.000 0.439 472 G N 0.818 109.604 108.800 -0.024 0.000 2.422 472 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 472 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 472 G C 1.616 176.535 174.900 0.031 0.000 1.146 472 G CA 0.604 45.711 45.100 0.012 0.000 0.769 472 G HN 0.199 nan 8.290 nan 0.000 0.547 473 M N -0.154 119.428 119.600 -0.030 0.000 2.288 473 M HA 0.104 4.583 4.480 -0.000 0.000 0.266 473 M C 2.403 178.733 176.300 0.050 0.000 1.072 473 M CA 1.048 56.346 55.300 -0.004 0.000 1.132 473 M CB 0.044 32.589 32.600 -0.092 0.000 1.386 473 M HN 0.416 nan 8.290 nan 0.000 0.432 474 E N -0.461 119.757 120.200 0.030 0.000 2.077 474 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 474 E C 1.994 178.626 176.600 0.054 0.000 0.989 474 E CA 1.267 57.685 56.400 0.031 0.000 0.800 474 E CB -0.171 29.534 29.700 0.008 0.000 0.746 474 E HN 0.540 nan 8.360 nan 0.000 0.452 475 H N 0.472 119.540 119.070 -0.004 0.000 2.357 475 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 475 H C 2.284 177.622 175.328 0.017 0.000 1.082 475 H CA 1.563 57.611 56.048 -0.000 0.000 1.342 475 H CB -0.051 29.707 29.762 -0.006 0.000 1.389 475 H HN 0.292 nan 8.280 nan 0.000 0.511 476 L N 0.930 122.284 121.223 0.217 0.000 2.017 476 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 476 L C 2.559 179.490 176.870 0.102 0.000 1.073 476 L CA 1.376 56.324 54.840 0.179 0.000 0.745 476 L CB -1.122 41.057 42.059 0.200 0.000 0.894 476 L HN 0.271 nan 8.230 nan 0.000 0.432 477 L N 0.082 121.357 121.223 0.086 0.000 2.042 477 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 477 L C 2.252 179.129 176.870 0.012 0.000 1.076 477 L CA 2.309 57.183 54.840 0.056 0.000 0.749 477 L CB -1.178 40.912 42.059 0.052 0.000 0.893 477 L HN 0.606 nan 8.230 nan 0.000 0.432 478 N N -1.501 117.182 118.700 -0.029 0.000 2.120 478 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 478 N C 1.827 177.294 175.510 -0.072 0.000 1.024 478 N CA 1.337 54.342 53.050 -0.074 0.000 0.852 478 N CB -0.009 38.386 38.487 -0.153 0.000 1.003 478 N HN 0.296 nan 8.380 nan 0.000 0.424 479 M N 1.302 120.862 119.600 -0.068 0.000 2.159 479 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 479 M C 2.131 178.425 176.300 -0.009 0.000 1.063 479 M CA 1.188 56.468 55.300 -0.033 0.000 1.110 479 M CB -0.908 31.708 32.600 0.025 0.000 1.374 479 M HN 0.201 nan 8.290 nan 0.000 0.411 480 K N 0.018 120.422 120.400 0.007 0.000 2.001 480 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 480 K C 2.021 178.617 176.600 -0.007 0.000 1.048 480 K CA 1.623 57.913 56.287 0.005 0.000 0.932 480 K CB -0.140 32.374 32.500 0.024 0.000 0.715 480 K HN 0.327 nan 8.250 nan 0.000 0.437 481 C N 1.442 120.738 119.300 -0.007 0.000 2.401 481 C HA -0.077 4.383 4.460 -0.000 0.000 0.286 481 C C 1.982 176.962 174.990 -0.017 0.000 1.332 481 C CA 0.926 59.937 59.018 -0.011 0.000 1.795 481 C CB -0.699 27.034 27.740 -0.012 0.000 1.922 481 C HN 0.442 nan 8.230 nan 0.000 0.520 482 K N 0.171 120.557 120.400 -0.022 0.000 2.387 482 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 482 K C 0.176 176.763 176.600 -0.022 0.000 1.022 482 K CA -0.066 56.206 56.287 -0.024 0.000 1.128 482 K CB -0.111 32.370 32.500 -0.031 0.000 0.853 482 K HN 0.395 nan 8.250 nan 0.000 0.523 483 N N 0.299 118.985 118.700 -0.023 0.000 2.708 483 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 483 N C 0.325 175.818 175.510 -0.027 0.000 1.017 483 N CA 0.400 53.433 53.050 -0.028 0.000 0.742 483 N CB -1.347 37.123 38.487 -0.027 0.000 0.943 483 N HN 0.001 nan 8.380 nan 0.000 0.539 484 V N -1.240 118.661 119.914 -0.022 0.000 3.174 484 V HA 0.051 4.171 4.120 -0.000 0.000 0.254 484 V C 0.830 176.916 176.094 -0.014 0.000 1.120 484 V CA 1.129 63.420 62.300 -0.015 0.000 1.114 484 V CB 0.301 32.119 31.823 -0.010 0.000 0.756 484 V HN 0.384 nan 8.190 nan 0.000 0.467 485 V N -1.522 118.378 119.914 -0.023 0.000 2.656 485 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 485 V C -2.761 173.271 176.094 -0.103 0.000 1.051 485 V CA -2.483 59.797 62.300 -0.032 0.000 0.893 485 V CB 1.650 33.478 31.823 0.007 0.000 0.999 485 V HN 0.112 nan 8.190 nan 0.000 0.426 486 P HA 0.189 nan 4.420 nan 0.000 0.273 486 P C -0.255 176.668 177.300 -0.629 0.000 1.319 486 P CA 0.090 62.960 63.100 -0.383 0.000 0.885 486 P CB 1.025 32.469 31.700 -0.426 0.000 1.015 487 V N 6.086 125.785 119.914 -0.359 0.000 2.313 487 V HA 0.040 4.160 4.120 -0.000 0.000 0.252 487 V C 0.560 176.514 176.094 -0.233 0.000 1.112 487 V CA -0.419 61.745 62.300 -0.228 0.000 0.984 487 V CB -1.783 29.997 31.823 -0.072 0.000 1.157 487 V HN 0.363 nan 8.190 nan 0.000 0.493 488 Y N 2.141 122.434 120.300 -0.011 0.000 2.709 488 Y HA -0.064 4.486 4.550 -0.000 0.000 0.348 488 Y C 1.790 177.667 175.900 -0.038 0.000 1.267 488 Y CA 0.138 58.225 58.100 -0.021 0.000 1.486 488 Y CB 0.172 38.618 38.460 -0.023 0.000 1.356 488 Y HN 0.550 nan 8.280 nan 0.000 0.639 489 D N 0.611 121.080 120.400 0.115 0.000 2.127 489 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 489 D C 2.208 178.508 176.300 -0.000 0.000 1.000 489 D CA 1.752 55.774 54.000 0.037 0.000 0.839 489 D CB -0.248 40.569 40.800 0.029 0.000 0.955 489 D HN 0.633 nan 8.370 nan 0.000 0.446 490 L N 0.268 121.485 121.223 -0.011 0.000 2.046 490 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 490 L C 2.523 179.304 176.870 -0.148 0.000 1.077 490 L CA 0.764 55.557 54.840 -0.079 0.000 0.747 490 L CB -0.154 41.852 42.059 -0.089 0.000 0.896 490 L HN 0.031 nan 8.230 nan 0.000 0.432 491 L N -0.336 120.830 121.223 -0.096 0.000 2.017 491 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 491 L C 2.299 179.081 176.870 -0.147 0.000 1.073 491 L CA 1.757 56.502 54.840 -0.159 0.000 0.745 491 L CB -0.730 41.354 42.059 0.041 0.000 0.894 491 L HN 0.256 nan 8.230 nan 0.000 0.432 492 L N -0.090 121.104 121.223 -0.048 0.000 2.012 492 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 492 L C 2.506 179.347 176.870 -0.049 0.000 1.073 492 L CA 2.292 57.115 54.840 -0.029 0.000 0.748 492 L CB -0.950 41.099 42.059 -0.017 0.000 0.891 492 L HN 0.564 nan 8.230 nan 0.000 0.431 493 E N -1.072 119.084 120.200 -0.073 0.000 2.038 493 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 493 E C 2.130 178.668 176.600 -0.104 0.000 1.000 493 E CA 1.829 58.188 56.400 -0.070 0.000 0.803 493 E CB -0.073 29.584 29.700 -0.072 0.000 0.750 493 E HN 0.433 nan 8.360 nan 0.000 0.448 494 M N 0.286 119.735 119.600 -0.252 0.000 2.159 494 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 494 M C 2.443 178.686 176.300 -0.094 0.000 1.063 494 M CA 0.919 55.970 55.300 -0.416 0.000 1.110 494 M CB -1.055 30.832 32.600 -1.190 0.000 1.374 494 M HN 0.253 nan 8.290 nan 0.000 0.411 495 L N 1.410 122.617 121.223 -0.027 0.000 1.976 495 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 495 L C 2.054 179.025 176.870 0.168 0.000 1.071 495 L CA 1.920 56.902 54.840 0.236 0.000 0.746 495 L CB -1.046 41.118 42.059 0.176 0.000 0.890 495 L HN 0.249 nan 8.230 nan 0.000 0.432 496 N N 0.628 119.377 118.700 0.083 0.000 2.104 496 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 496 N C 1.051 176.607 175.510 0.077 0.000 1.024 496 N CA 1.133 54.224 53.050 0.067 0.000 0.853 496 N CB -0.811 37.698 38.487 0.036 0.000 1.008 496 N HN 0.541 nan 8.380 nan 0.000 0.424 497 A N 0.000 122.864 122.820 0.073 0.000 2.254 497 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 497 A CA 0.000 52.084 52.037 0.079 0.000 0.836 497 A CB 0.000 19.035 19.000 0.059 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486