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 1x78_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 EMLNAHVL 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 0.000 176.802 176.870 -0.113 0.000 1.165 263 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 263 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 264 S N 3.816 119.424 115.700 -0.153 0.000 2.600 264 S HA 0.553 5.023 4.470 -0.000 0.000 0.265 264 S C -1.997 172.406 174.600 -0.329 0.000 1.325 264 S CA -0.587 57.478 58.200 -0.226 0.000 1.002 264 S CB 0.796 63.845 63.200 -0.251 0.000 0.921 264 S HN 0.609 nan 8.310 nan 0.000 0.554 265 P HA -0.111 nan 4.420 nan 0.000 0.216 265 P C 1.430 178.263 177.300 -0.777 0.000 1.150 265 P CA 1.298 64.094 63.100 -0.505 0.000 0.837 265 P CB 0.046 31.462 31.700 -0.473 0.000 0.786 266 E N -0.286 119.172 120.200 -1.236 0.000 2.110 266 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 266 E C 1.936 178.253 176.600 -0.472 0.000 0.988 266 E CA 0.995 56.687 56.400 -1.179 0.000 0.804 266 E CB -0.222 28.909 29.700 -0.949 0.000 0.745 266 E HN 0.245 nan 8.360 nan 0.000 0.458 267 Q N 0.021 119.610 119.800 -0.351 0.000 2.172 267 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 267 Q C 2.312 178.211 176.000 -0.168 0.000 0.964 267 Q CA 0.658 56.342 55.803 -0.199 0.000 0.855 267 Q CB -0.088 28.555 28.738 -0.157 0.000 0.918 267 Q HN 0.309 nan 8.270 nan 0.000 0.444 268 L N 0.347 121.451 121.223 -0.198 0.000 2.109 268 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 268 L C 2.094 178.887 176.870 -0.128 0.000 1.086 268 L CA 1.280 56.031 54.840 -0.149 0.000 0.760 268 L CB -0.582 41.387 42.059 -0.150 0.000 0.910 268 L HN -0.106 nan 8.230 nan 0.000 0.437 269 V N -0.552 119.276 119.914 -0.143 0.000 2.343 269 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 269 V C 2.578 178.631 176.094 -0.068 0.000 1.051 269 V CA 1.326 63.581 62.300 -0.075 0.000 1.036 269 V CB -0.637 31.196 31.823 0.017 0.000 0.654 269 V HN 0.342 nan 8.190 nan 0.000 0.451 270 L N 0.091 121.269 121.223 -0.075 0.000 2.046 270 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 270 L C 2.707 179.549 176.870 -0.048 0.000 1.077 270 L CA 2.474 57.285 54.840 -0.048 0.000 0.747 270 L CB -1.470 40.560 42.059 -0.048 0.000 0.896 270 L HN 0.438 nan 8.230 nan 0.000 0.432 271 T N -1.452 113.064 114.554 -0.064 0.000 2.915 271 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 271 T C 1.982 176.648 174.700 -0.057 0.000 1.071 271 T CA 0.903 62.968 62.100 -0.058 0.000 1.132 271 T CB -0.019 68.806 68.868 -0.071 0.000 0.878 271 T HN 0.216 nan 8.240 nan 0.000 0.479 272 L N 0.128 121.313 121.223 -0.063 0.000 2.072 272 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 272 L C 2.496 179.363 176.870 -0.005 0.000 1.079 272 L CA 0.784 55.599 54.840 -0.042 0.000 0.752 272 L CB -0.567 41.456 42.059 -0.061 0.000 0.906 272 L HN 0.290 nan 8.230 nan 0.000 0.436 273 L N 0.022 121.219 121.223 -0.042 0.000 2.043 273 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 273 L C 2.554 179.439 176.870 0.026 0.000 1.075 273 L CA 1.802 56.625 54.840 -0.029 0.000 0.752 273 L CB -0.477 41.564 42.059 -0.030 0.000 0.891 273 L HN 0.188 nan 8.230 nan 0.000 0.432 274 E N -0.350 119.858 120.200 0.014 0.000 2.268 274 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 274 E C 2.077 178.699 176.600 0.038 0.000 0.995 274 E CA 1.037 57.448 56.400 0.019 0.000 0.836 274 E CB -0.288 29.413 29.700 0.001 0.000 0.763 274 E HN 0.634 nan 8.360 nan 0.000 0.491 275 A N 0.923 123.776 122.820 0.056 0.000 2.169 275 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 275 A C 0.911 178.664 177.584 0.282 0.000 1.153 275 A CA -0.043 52.060 52.037 0.110 0.000 0.756 275 A CB 0.030 19.026 19.000 -0.007 0.000 0.813 275 A HN -0.072 nan 8.150 nan 0.000 0.471 276 E N 1.899 122.220 120.200 0.201 0.000 2.652 276 E HA 0.037 4.387 4.350 -0.000 0.000 0.255 276 E C -2.084 174.553 176.600 0.062 0.000 0.952 276 E CA -1.072 55.409 56.400 0.134 0.000 0.947 276 E CB 0.322 30.080 29.700 0.096 0.000 0.912 276 E HN 0.405 nan 8.360 nan 0.000 0.489 277 P HA 0.180 nan 4.420 nan 0.000 0.272 277 P C -2.359 174.827 177.300 -0.190 0.000 1.230 277 P CA -1.060 62.003 63.100 -0.062 0.000 0.788 277 P CB -0.050 31.622 31.700 -0.047 0.000 0.949 278 P HA 0.166 nan 4.420 nan 0.000 0.274 278 P C -0.404 176.720 177.300 -0.292 0.000 1.246 278 P CA -0.193 62.690 63.100 -0.362 0.000 0.795 278 P CB 0.337 31.835 31.700 -0.336 0.000 1.006 279 H N -0.933 118.077 119.070 -0.100 0.000 2.886 279 H HA 0.242 4.798 4.556 -0.000 0.000 0.329 279 H C 0.030 175.318 175.328 -0.066 0.000 1.044 279 H CA -0.604 55.406 56.048 -0.064 0.000 1.456 279 H CB 0.354 30.095 29.762 -0.035 0.000 1.464 279 H HN 0.057 nan 8.280 nan 0.000 0.573 280 V N 5.005 124.972 119.914 0.089 0.000 2.628 280 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 280 V C -0.407 175.730 176.094 0.071 0.000 1.045 280 V CA -0.795 61.548 62.300 0.073 0.000 0.905 280 V CB 1.629 33.512 31.823 0.100 0.000 0.997 280 V HN 0.398 nan 8.190 nan 0.000 0.436 281 L N 3.909 125.172 121.223 0.066 0.000 2.354 281 L HA 0.572 4.911 4.340 -0.000 0.000 0.264 281 L C 0.616 177.518 176.870 0.053 0.000 1.008 281 L CA -0.250 54.622 54.840 0.054 0.000 0.819 281 L CB 1.863 43.949 42.059 0.044 0.000 1.339 281 L HN 0.710 nan 8.230 nan 0.000 0.420 282 I N -2.496 118.105 120.570 0.052 0.000 3.883 282 I HA 0.263 4.433 4.170 -0.000 0.000 0.326 282 I C 0.217 176.363 176.117 0.048 0.000 1.283 282 I CA -0.084 61.245 61.300 0.048 0.000 1.161 282 I CB 0.213 38.247 38.000 0.057 0.000 1.012 282 I HN 0.616 nan 8.210 nan 0.000 0.421 283 S N 1.709 117.435 115.700 0.043 0.000 3.797 283 S HA -0.207 4.262 4.470 -0.000 0.000 0.374 283 S C 0.279 174.897 174.600 0.031 0.000 0.970 283 S CA 0.618 58.839 58.200 0.035 0.000 1.177 283 S CB -1.429 61.792 63.200 0.034 0.000 0.891 283 S HN 0.827 nan 8.310 nan 0.000 0.491 284 R N 1.127 121.646 120.500 0.032 0.000 2.387 284 R HA 0.505 4.845 4.340 -0.000 0.000 0.314 284 R C -3.015 173.280 176.300 -0.009 0.000 0.958 284 R CA -1.960 54.151 56.100 0.017 0.000 0.846 284 R CB 0.788 31.112 30.300 0.041 0.000 1.147 284 R HN -0.008 nan 8.270 nan 0.000 0.447 285 P HA -0.000 nan 4.420 nan 0.000 0.271 285 P C -0.770 176.486 177.300 -0.073 0.000 1.220 285 P CA -0.083 62.993 63.100 -0.039 0.000 0.768 285 P CB 1.257 32.935 31.700 -0.037 0.000 0.848 286 S N 2.373 118.037 115.700 -0.060 0.000 2.702 286 S HA 0.342 4.812 4.470 -0.000 0.000 0.314 286 S C -0.028 174.500 174.600 -0.121 0.000 1.244 286 S CA 0.596 58.748 58.200 -0.080 0.000 1.058 286 S CB -0.872 62.302 63.200 -0.043 0.000 0.783 286 S HN 0.630 nan 8.310 nan 0.000 0.503 287 A N 5.581 128.279 122.820 -0.204 0.000 2.544 287 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 287 A C -3.123 174.264 177.584 -0.329 0.000 1.055 287 A CA -1.326 50.581 52.037 -0.216 0.000 0.651 287 A CB 0.048 18.926 19.000 -0.202 0.000 1.296 287 A HN 0.632 nan 8.150 nan 0.000 0.431 288 P HA 0.518 nan 4.420 nan 0.000 0.269 288 P C -1.075 176.067 177.300 -0.263 0.000 1.215 288 P CA 0.243 63.252 63.100 -0.151 0.000 0.780 288 P CB 0.106 31.773 31.700 -0.054 0.000 0.898 289 F N 0.562 120.518 119.950 0.010 0.000 2.420 289 F HA 0.356 4.883 4.527 -0.000 0.000 0.342 289 F C 1.336 177.140 175.800 0.006 0.000 1.113 289 F CA -0.044 57.961 58.000 0.008 0.000 1.059 289 F CB 1.026 40.035 39.000 0.014 0.000 1.128 289 F HN 0.253 nan 8.300 nan 0.000 0.475 290 T N -1.457 113.214 114.554 0.196 0.000 2.864 290 T HA 0.330 4.680 4.350 -0.000 0.000 0.276 290 T C 0.961 175.732 174.700 0.119 0.000 1.006 290 T CA -0.529 61.639 62.100 0.114 0.000 0.970 290 T CB 1.187 70.092 68.868 0.062 0.000 1.420 290 T HN 0.639 nan 8.240 nan 0.000 0.601 291 E N -0.118 120.124 120.200 0.069 0.000 2.051 291 E HA 0.044 4.393 4.350 -0.000 0.000 0.189 291 E C 2.355 178.991 176.600 0.059 0.000 0.979 291 E CA 0.891 57.322 56.400 0.051 0.000 0.803 291 E CB -0.475 29.243 29.700 0.029 0.000 0.761 291 E HN 0.706 nan 8.360 nan 0.000 0.451 292 A N 0.752 123.605 122.820 0.056 0.000 1.898 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 292 A C 2.291 179.923 177.584 0.080 0.000 1.181 292 A CA 1.894 53.963 52.037 0.054 0.000 0.620 292 A CB -0.661 18.361 19.000 0.038 0.000 0.819 292 A HN 0.398 nan 8.150 nan 0.000 0.442 293 S N -0.896 114.867 115.700 0.106 0.000 2.423 293 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 293 S C 1.988 176.735 174.600 0.245 0.000 1.014 293 S CA 1.452 59.744 58.200 0.152 0.000 0.965 293 S CB -0.448 62.827 63.200 0.124 0.000 0.785 293 S HN 0.546 nan 8.310 nan 0.000 0.495 294 M N 0.221 119.949 119.600 0.212 0.000 2.193 294 M HA 0.106 4.586 4.480 -0.000 0.000 0.265 294 M C 1.840 178.134 176.300 -0.009 0.000 1.071 294 M CA 1.258 56.601 55.300 0.072 0.000 1.140 294 M CB -0.118 32.466 32.600 -0.026 0.000 1.369 294 M HN 0.228 nan 8.290 nan 0.000 0.423 295 M N -0.206 119.413 119.600 0.033 0.000 2.319 295 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 295 M C 2.166 178.512 176.300 0.077 0.000 1.068 295 M CA 1.294 56.620 55.300 0.043 0.000 1.118 295 M CB -1.140 31.499 32.600 0.065 0.000 1.395 295 M HN 0.485 nan 8.290 nan 0.000 0.435 296 M N -0.018 119.640 119.600 0.096 0.000 2.132 296 M HA -0.042 4.437 4.480 -0.000 0.000 0.263 296 M C 2.054 178.442 176.300 0.146 0.000 1.065 296 M CA 1.873 57.254 55.300 0.136 0.000 1.122 296 M CB -0.650 32.019 32.600 0.114 0.000 1.365 296 M HN 0.023 nan 8.290 nan 0.000 0.411 297 S N 0.749 116.513 115.700 0.107 0.000 2.355 297 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 297 S C 1.871 176.464 174.600 -0.012 0.000 1.031 297 S CA 1.617 59.862 58.200 0.074 0.000 0.993 297 S CB -0.602 62.671 63.200 0.122 0.000 0.859 297 S HN 0.589 nan 8.310 nan 0.000 0.453 298 L N 1.298 122.473 121.223 -0.080 0.000 2.012 298 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 298 L C 2.988 179.851 176.870 -0.010 0.000 1.073 298 L CA 1.704 56.469 54.840 -0.124 0.000 0.748 298 L CB -1.341 40.606 42.059 -0.187 0.000 0.891 298 L HN 0.490 nan 8.230 nan 0.000 0.431 299 T N -2.541 112.048 114.554 0.060 0.000 2.857 299 T HA -0.231 4.118 4.350 -0.000 0.000 0.266 299 T C 1.867 176.491 174.700 -0.125 0.000 1.048 299 T CA 1.230 63.394 62.100 0.107 0.000 1.139 299 T CB -0.195 68.848 68.868 0.292 0.000 0.874 299 T HN 0.234 nan 8.240 nan 0.000 0.455 300 K N 0.328 120.653 120.400 -0.126 0.000 2.057 300 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 300 K C 2.293 178.704 176.600 -0.315 0.000 1.050 300 K CA 1.124 57.119 56.287 -0.487 0.000 0.935 300 K CB -0.338 32.130 32.500 -0.055 0.000 0.715 300 K HN 0.309 nan 8.250 nan 0.000 0.439 301 L N 1.201 122.351 121.223 -0.121 0.000 1.994 301 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 301 L C 2.253 179.100 176.870 -0.039 0.000 1.071 301 L CA 2.182 56.995 54.840 -0.046 0.000 0.745 301 L CB -0.957 41.111 42.059 0.015 0.000 0.892 301 L HN 0.224 nan 8.230 nan 0.000 0.431 302 A N -0.705 122.102 122.820 -0.022 0.000 1.908 302 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 302 A C 2.096 179.641 177.584 -0.065 0.000 1.181 302 A CA 2.066 54.123 52.037 0.033 0.000 0.627 302 A CB -1.167 17.907 19.000 0.124 0.000 0.818 302 A HN 0.633 nan 8.150 nan 0.000 0.445 303 D N -0.741 119.535 120.400 -0.207 0.000 2.097 303 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 303 D C 1.968 178.152 176.300 -0.194 0.000 0.989 303 D CA 1.721 55.563 54.000 -0.263 0.000 0.827 303 D CB -0.090 40.401 40.800 -0.515 0.000 0.966 303 D HN 0.469 nan 8.370 nan 0.000 0.456 304 K N -0.018 120.276 120.400 -0.176 0.000 2.057 304 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 304 K C 2.195 178.774 176.600 -0.036 0.000 1.049 304 K CA 1.185 57.409 56.287 -0.105 0.000 0.931 304 K CB -0.073 32.404 32.500 -0.038 0.000 0.714 304 K HN 0.320 nan 8.250 nan 0.000 0.440 305 E N 0.826 121.047 120.200 0.034 0.000 2.204 305 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 305 E C 2.022 178.660 176.600 0.063 0.000 0.989 305 E CA 0.601 57.066 56.400 0.110 0.000 0.824 305 E CB -0.029 29.730 29.700 0.097 0.000 0.756 305 E HN 0.249 nan 8.360 nan 0.000 0.477 306 L N 0.482 121.699 121.223 -0.009 0.000 2.083 306 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 306 L C 2.422 179.266 176.870 -0.043 0.000 1.083 306 L CA 0.718 55.536 54.840 -0.037 0.000 0.752 306 L CB -0.300 41.670 42.059 -0.148 0.000 0.899 306 L HN 0.052 nan 8.230 nan 0.000 0.433 307 V N -0.881 118.966 119.914 -0.111 0.000 2.295 307 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 307 V C 2.471 178.502 176.094 -0.105 0.000 1.049 307 V CA 1.691 63.900 62.300 -0.152 0.000 1.024 307 V CB -0.803 30.857 31.823 -0.271 0.000 0.648 307 V HN 0.468 nan 8.190 nan 0.000 0.447 308 H N -1.143 117.945 119.070 0.029 0.000 2.457 308 H HA -0.072 4.484 4.556 -0.000 0.000 0.294 308 H C 2.157 177.547 175.328 0.104 0.000 1.064 308 H CA 1.692 57.772 56.048 0.053 0.000 1.330 308 H CB -0.196 29.584 29.762 0.030 0.000 1.395 308 H HN 0.376 nan 8.280 nan 0.000 0.541 309 M N 0.297 120.015 119.600 0.198 0.000 2.175 309 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 309 M C 1.625 178.104 176.300 0.299 0.000 1.063 309 M CA 1.062 56.510 55.300 0.247 0.000 1.119 309 M CB 0.142 32.843 32.600 0.168 0.000 1.377 309 M HN 0.057 nan 8.290 nan 0.000 0.415 310 I N -0.165 120.502 120.570 0.161 0.000 2.142 310 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 310 I C 2.359 178.532 176.117 0.093 0.000 1.078 310 I CA 1.325 62.690 61.300 0.109 0.000 1.343 310 I CB -1.896 36.145 38.000 0.069 0.000 1.046 310 I HN 0.266 nan 8.210 nan 0.000 0.405 311 S N 0.292 116.062 115.700 0.117 0.000 2.370 311 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 311 S C 1.676 176.334 174.600 0.097 0.000 1.033 311 S CA 1.555 59.817 58.200 0.104 0.000 1.011 311 S CB -0.671 62.610 63.200 0.135 0.000 0.852 311 S HN 0.647 nan 8.310 nan 0.000 0.457 312 W N 2.756 124.038 121.300 -0.029 0.000 2.333 312 W HA -0.212 4.448 4.660 -0.000 0.000 0.316 312 W C 2.442 178.867 176.519 -0.155 0.000 1.215 312 W CA 1.481 58.783 57.345 -0.073 0.000 1.278 312 W CB -0.883 28.539 29.460 -0.063 0.000 1.154 312 W HN 0.234 nan 8.180 nan 0.000 0.486 313 A N 0.790 123.274 122.820 -0.561 0.000 1.883 313 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 313 A C 1.940 179.038 177.584 -0.809 0.000 1.186 313 A CA 2.231 53.566 52.037 -1.169 0.000 0.624 313 A CB -0.859 17.439 19.000 -1.170 0.000 0.822 313 A HN 0.437 nan 8.150 nan 0.000 0.444 314 K N -0.215 120.015 120.400 -0.283 0.000 2.360 314 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 314 K C 1.626 178.189 176.600 -0.060 0.000 1.046 314 K CA 1.297 57.595 56.287 0.019 0.000 0.945 314 K CB -0.081 32.461 32.500 0.071 0.000 0.750 314 K HN 0.414 nan 8.250 nan 0.000 0.464 315 K N 0.607 120.900 120.400 -0.179 0.000 2.459 315 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 315 K C 0.231 176.713 176.600 -0.196 0.000 1.030 315 K CA 0.146 56.346 56.287 -0.146 0.000 1.026 315 K CB 0.208 32.638 32.500 -0.117 0.000 0.809 315 K HN 0.111 nan 8.250 nan 0.000 0.504 316 I N 3.399 123.781 120.570 -0.314 0.000 2.452 316 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 316 I C -2.274 173.781 176.117 -0.102 0.000 1.079 316 I CA -2.267 58.864 61.300 -0.282 0.000 1.387 316 I CB 0.379 38.116 38.000 -0.439 0.000 1.404 316 I HN -0.253 nan 8.210 nan 0.000 0.522 317 P HA -0.038 nan 4.420 nan 0.000 0.258 317 P C 0.903 178.209 177.300 0.010 0.000 1.172 317 P CA 0.930 64.012 63.100 -0.030 0.000 0.762 317 P CB 0.493 32.169 31.700 -0.041 0.000 0.764 318 G N 2.927 111.744 108.800 0.029 0.000 2.268 318 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.240 318 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.240 318 G C 0.924 175.852 174.900 0.046 0.000 1.010 318 G CA 0.222 45.346 45.100 0.040 0.000 0.618 318 G HN 0.488 nan 8.290 nan 0.000 0.516 319 F N 2.336 122.239 119.950 -0.079 0.000 2.120 319 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 319 F C 2.710 178.475 175.800 -0.059 0.000 1.095 319 F CA 3.067 61.015 58.000 -0.087 0.000 1.249 319 F CB -0.233 38.678 39.000 -0.148 0.000 0.995 319 F HN 0.526 nan 8.300 nan 0.000 0.480 320 V N -2.465 117.444 119.914 -0.009 0.000 3.380 320 V HA -0.050 4.070 4.120 -0.000 0.000 0.268 320 V C 1.665 177.693 176.094 -0.111 0.000 1.168 320 V CA 1.488 63.740 62.300 -0.080 0.000 1.156 320 V CB -0.695 31.138 31.823 0.017 0.000 0.785 320 V HN 0.207 nan 8.190 nan 0.000 0.487 321 E N 0.368 120.508 120.200 -0.100 0.000 2.442 321 E HA 0.290 4.640 4.350 -0.000 0.000 0.195 321 E C 0.754 177.290 176.600 -0.107 0.000 1.030 321 E CA 0.056 56.409 56.400 -0.078 0.000 0.869 321 E CB -0.118 29.555 29.700 -0.045 0.000 0.857 321 E HN 0.707 nan 8.360 nan 0.000 0.505 322 L N 0.779 121.891 121.223 -0.185 0.000 2.472 322 L HA 0.149 4.489 4.340 -0.000 0.000 0.260 322 L C 0.750 177.530 176.870 -0.150 0.000 1.209 322 L CA -0.549 54.180 54.840 -0.184 0.000 0.817 322 L CB 0.554 42.428 42.059 -0.308 0.000 1.106 322 L HN 0.023 nan 8.230 nan 0.000 0.479 323 S N 0.918 116.570 115.700 -0.080 0.000 2.579 323 S HA 0.026 4.496 4.470 -0.000 0.000 0.275 323 S C 1.032 175.608 174.600 -0.039 0.000 1.345 323 S CA -0.678 57.507 58.200 -0.025 0.000 1.031 323 S CB 0.828 64.056 63.200 0.047 0.000 0.892 323 S HN 0.601 nan 8.310 nan 0.000 0.529 324 L N 1.515 122.735 121.223 -0.006 0.000 2.131 324 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 324 L C 1.882 178.772 176.870 0.033 0.000 1.092 324 L CA 1.806 56.641 54.840 -0.009 0.000 0.759 324 L CB -1.313 40.758 42.059 0.020 0.000 0.903 324 L HN 0.932 nan 8.230 nan 0.000 0.435 325 F N 1.035 120.957 119.950 -0.047 0.000 2.171 325 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 325 F C 2.160 177.944 175.800 -0.025 0.000 1.090 325 F CA 1.765 59.750 58.000 -0.026 0.000 1.293 325 F CB -0.097 38.890 39.000 -0.021 0.000 1.013 325 F HN 0.171 nan 8.300 nan 0.000 0.486 326 D N -0.119 120.257 120.400 -0.040 0.000 2.103 326 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 326 D C 2.250 178.450 176.300 -0.168 0.000 0.978 326 D CA 1.202 55.125 54.000 -0.129 0.000 0.829 326 D CB -0.509 40.264 40.800 -0.045 0.000 0.981 326 D HN 0.437 nan 8.370 nan 0.000 0.464 327 Q N 0.287 119.950 119.800 -0.229 0.000 2.112 327 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 327 Q C 2.338 178.357 176.000 0.031 0.000 0.987 327 Q CA 0.991 56.651 55.803 -0.238 0.000 0.858 327 Q CB 0.002 28.520 28.738 -0.366 0.000 0.905 327 Q HN 0.149 nan 8.270 nan 0.000 0.420 328 V N 1.531 121.410 119.914 -0.057 0.000 2.323 328 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 328 V C 2.381 178.433 176.094 -0.069 0.000 1.041 328 V CA 2.197 64.474 62.300 -0.039 0.000 1.025 328 V CB -0.666 31.112 31.823 -0.074 0.000 0.656 328 V HN 0.444 nan 8.190 nan 0.000 0.451 329 R N 0.539 120.903 120.500 -0.226 0.000 2.096 329 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 329 R C 2.201 178.479 176.300 -0.037 0.000 1.127 329 R CA 1.658 57.629 56.100 -0.215 0.000 0.968 329 R CB -0.752 29.290 30.300 -0.430 0.000 0.861 329 R HN 0.381 nan 8.270 nan 0.000 0.440 330 L N 0.903 122.138 121.223 0.021 0.000 2.046 330 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 330 L C 2.605 179.590 176.870 0.191 0.000 1.077 330 L CA 1.180 56.094 54.840 0.124 0.000 0.747 330 L CB -0.410 41.771 42.059 0.204 0.000 0.896 330 L HN 0.179 nan 8.230 nan 0.000 0.432 331 L N -0.629 120.725 121.223 0.218 0.000 2.072 331 L HA -0.162 4.177 4.340 -0.000 0.000 0.205 331 L C 2.514 179.581 176.870 0.328 0.000 1.079 331 L CA 1.154 56.148 54.840 0.256 0.000 0.752 331 L CB -0.402 41.791 42.059 0.223 0.000 0.906 331 L HN 0.238 nan 8.230 nan 0.000 0.436 332 E N -0.265 120.091 120.200 0.259 0.000 2.204 332 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 332 E C 2.189 179.130 176.600 0.569 0.000 0.990 332 E CA 1.511 58.132 56.400 0.367 0.000 0.821 332 E CB -0.010 29.800 29.700 0.184 0.000 0.750 332 E HN 0.547 nan 8.360 nan 0.000 0.477 333 S N -0.060 115.850 115.700 0.349 0.000 2.470 333 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 333 S C 2.238 177.019 174.600 0.301 0.000 1.024 333 S CA 0.471 58.865 58.200 0.323 0.000 0.931 333 S CB -0.118 63.126 63.200 0.073 0.000 0.791 333 S HN 0.503 nan 8.310 nan 0.000 0.513 334 C N 1.004 120.449 119.300 0.242 0.000 2.912 334 C HA 0.420 4.879 4.460 -0.000 0.000 0.274 334 C C 2.537 177.590 174.990 0.105 0.000 1.248 334 C CA -0.501 58.600 59.018 0.138 0.000 1.694 334 C CB -1.727 26.107 27.740 0.156 0.000 2.024 334 C HN 0.780 nan 8.230 nan 0.000 0.605 335 W N 2.036 123.397 121.300 0.102 0.000 2.290 335 W HA -0.302 4.358 4.660 -0.001 0.000 0.318 335 W C 2.011 178.545 176.519 0.025 0.000 1.248 335 W CA 1.758 59.140 57.345 0.062 0.000 1.263 335 W CB -1.491 28.008 29.460 0.064 0.000 1.147 335 W HN 0.350 nan 8.180 nan 0.000 0.494 336 M N 2.145 121.314 119.600 -0.718 0.000 2.117 336 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 336 M C 2.138 178.301 176.300 -0.229 0.000 1.065 336 M CA 2.295 57.223 55.300 -0.620 0.000 1.114 336 M CB -0.775 31.244 32.600 -0.970 0.000 1.361 336 M HN 0.136 nan 8.290 nan 0.000 0.408 337 E N -1.077 119.017 120.200 -0.176 0.000 2.077 337 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 337 E C 1.953 178.540 176.600 -0.021 0.000 0.989 337 E CA 1.672 58.036 56.400 -0.059 0.000 0.800 337 E CB -0.449 29.242 29.700 -0.014 0.000 0.746 337 E HN 0.392 nan 8.360 nan 0.000 0.452 338 V N 1.727 121.635 119.914 -0.009 0.000 2.407 338 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 338 V C 2.321 178.386 176.094 -0.049 0.000 1.055 338 V CA 1.373 63.644 62.300 -0.047 0.000 1.049 338 V CB -0.451 31.342 31.823 -0.050 0.000 0.662 338 V HN 0.262 nan 8.190 nan 0.000 0.455 339 L N -1.120 120.111 121.223 0.014 0.000 2.046 339 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 339 L C 2.527 179.403 176.870 0.010 0.000 1.077 339 L CA 1.781 56.645 54.840 0.041 0.000 0.747 339 L CB -0.403 41.733 42.059 0.127 0.000 0.896 339 L HN 0.320 nan 8.230 nan 0.000 0.432 340 M N -1.552 118.045 119.600 -0.005 0.000 2.229 340 M HA -0.216 4.264 4.480 -0.000 0.000 0.264 340 M C 2.253 178.551 176.300 -0.004 0.000 1.063 340 M CA 1.446 56.734 55.300 -0.020 0.000 1.114 340 M CB -0.227 32.365 32.600 -0.014 0.000 1.387 340 M HN 0.233 nan 8.290 nan 0.000 0.420 341 M N 0.613 120.225 119.600 0.021 0.000 2.175 341 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 341 M C 1.990 178.368 176.300 0.131 0.000 1.063 341 M CA 1.688 57.023 55.300 0.059 0.000 1.119 341 M CB -0.880 31.737 32.600 0.029 0.000 1.377 341 M HN 0.211 nan 8.290 nan 0.000 0.415 342 G N -0.005 108.854 108.800 0.098 0.000 2.402 342 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 342 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 342 G C 1.408 176.314 174.900 0.010 0.000 1.162 342 G CA 1.022 46.199 45.100 0.128 0.000 0.777 342 G HN 0.492 nan 8.290 nan 0.000 0.539 343 L N 0.521 121.701 121.223 -0.072 0.000 2.012 343 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 343 L C 2.772 179.514 176.870 -0.214 0.000 1.073 343 L CA 1.823 56.531 54.840 -0.219 0.000 0.748 343 L CB -0.419 41.425 42.059 -0.358 0.000 0.891 343 L HN 0.250 nan 8.230 nan 0.000 0.431 344 M N -2.067 117.463 119.600 -0.117 0.000 2.229 344 M HA -0.231 4.249 4.480 -0.000 0.000 0.264 344 M C 2.169 178.411 176.300 -0.096 0.000 1.063 344 M CA 1.873 57.128 55.300 -0.076 0.000 1.114 344 M CB -0.678 31.950 32.600 0.047 0.000 1.387 344 M HN 0.595 nan 8.290 nan 0.000 0.420 345 W N 1.687 122.795 121.300 -0.321 0.000 2.436 345 W HA -0.102 4.558 4.660 -0.000 0.000 0.284 345 W C 1.733 178.041 176.519 -0.352 0.000 1.225 345 W CA 1.087 58.147 57.345 -0.475 0.000 1.271 345 W CB -0.149 28.673 29.460 -1.063 0.000 1.114 345 W HN 0.161 nan 8.180 nan 0.000 0.559 346 R N 0.006 120.286 120.500 -0.366 0.000 2.153 346 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 346 R C 2.142 178.251 176.300 -0.319 0.000 1.072 346 R CA 1.499 57.369 56.100 -0.384 0.000 0.990 346 R CB -0.341 29.814 30.300 -0.241 0.000 0.889 346 R HN -0.007 nan 8.270 nan 0.000 0.452 347 S N 0.831 116.367 115.700 -0.274 0.000 2.548 347 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 347 S C 1.678 176.211 174.600 -0.112 0.000 0.976 347 S CA -0.036 58.056 58.200 -0.178 0.000 0.908 347 S CB 0.079 63.141 63.200 -0.230 0.000 0.781 347 S HN 0.241 nan 8.310 nan 0.000 0.519 348 I N 2.167 122.597 120.570 -0.233 0.000 2.151 348 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 348 I C 0.548 176.523 176.117 -0.238 0.000 1.080 348 I CA 1.498 62.657 61.300 -0.235 0.000 1.339 348 I CB 0.056 37.824 38.000 -0.388 0.000 1.039 348 I HN 0.114 nan 8.210 nan 0.000 0.409 349 D N 0.086 120.285 120.400 -0.335 0.000 2.519 349 D HA 0.083 4.722 4.640 -0.000 0.000 0.238 349 D C -0.542 175.323 176.300 -0.725 0.000 1.192 349 D CA 0.414 54.125 54.000 -0.482 0.000 0.835 349 D CB -0.223 40.225 40.800 -0.586 0.000 0.975 349 D HN 0.517 nan 8.370 nan 0.000 0.490 350 H N -0.626 118.340 119.070 -0.173 0.000 2.695 350 H HA 0.176 4.732 4.556 -0.000 0.000 0.222 350 H C -2.411 172.849 175.328 -0.113 0.000 1.412 350 H CA -1.302 54.664 56.048 -0.137 0.000 1.347 350 H CB 0.553 30.227 29.762 -0.148 0.000 1.858 350 H HN -0.059 nan 8.280 nan 0.000 0.519 351 P HA -0.034 nan 4.420 nan 0.000 0.261 351 P C 1.252 178.544 177.300 -0.013 0.000 1.165 351 P CA 1.845 64.929 63.100 -0.028 0.000 0.759 351 P CB 0.825 32.502 31.700 -0.038 0.000 0.772 352 G N 2.300 111.089 108.800 -0.019 0.000 2.225 352 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 352 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 352 G C -0.026 174.859 174.900 -0.027 0.000 0.988 352 G CA 0.227 45.319 45.100 -0.013 0.000 0.625 352 G HN 0.599 nan 8.290 nan 0.000 0.527 353 K N -0.366 120.006 120.400 -0.048 0.000 2.328 353 K HA 0.779 5.099 4.320 -0.000 0.000 0.246 353 K C -0.367 176.123 176.600 -0.184 0.000 0.955 353 K CA -0.834 55.399 56.287 -0.090 0.000 0.817 353 K CB 2.080 34.537 32.500 -0.071 0.000 1.208 353 K HN 0.086 nan 8.250 nan 0.000 0.432 354 L N 3.588 124.653 121.223 -0.262 0.000 2.295 354 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 354 L C -0.513 176.109 176.870 -0.414 0.000 1.018 354 L CA -0.770 53.788 54.840 -0.469 0.000 0.841 354 L CB 0.844 42.461 42.059 -0.737 0.000 1.218 354 L HN 0.468 nan 8.230 nan 0.000 0.424 355 I N 3.667 123.987 120.570 -0.417 0.000 2.213 355 I HA 0.016 4.186 4.170 -0.000 0.000 0.295 355 I C 0.927 176.875 176.117 -0.282 0.000 1.172 355 I CA 0.204 61.314 61.300 -0.316 0.000 1.443 355 I CB -0.622 37.148 38.000 -0.383 0.000 1.491 355 I HN 0.572 nan 8.210 nan 0.000 0.652 356 F N 2.846 122.685 119.950 -0.184 0.000 2.171 356 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 356 F C 1.427 177.171 175.800 -0.092 0.000 1.090 356 F CA 0.980 58.900 58.000 -0.133 0.000 1.293 356 F CB 0.055 38.974 39.000 -0.134 0.000 1.013 356 F HN 0.500 nan 8.300 nan 0.000 0.486 357 A N -1.954 120.924 122.820 0.097 0.000 2.601 357 A HA 0.489 4.808 4.320 -0.000 0.000 0.291 357 A C -2.134 175.447 177.584 -0.006 0.000 1.075 357 A CA -1.056 51.003 52.037 0.036 0.000 0.671 357 A CB 0.234 19.276 19.000 0.070 0.000 1.277 357 A HN -0.162 nan 8.150 nan 0.000 0.417 358 P HA -0.149 nan 4.420 nan 0.000 0.216 358 P C 0.327 177.624 177.300 -0.005 0.000 1.153 358 P CA 2.030 65.099 63.100 -0.050 0.000 0.858 358 P CB 0.061 31.730 31.700 -0.052 0.000 0.789 359 D N -1.913 118.506 120.400 0.033 0.000 2.342 359 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 359 D C 0.228 176.616 176.300 0.148 0.000 1.101 359 D CA -0.025 54.016 54.000 0.069 0.000 0.837 359 D CB -0.423 40.411 40.800 0.057 0.000 0.938 359 D HN 0.109 nan 8.370 nan 0.000 0.508 360 L N 0.809 122.110 121.223 0.131 0.000 2.475 360 L HA 0.313 4.653 4.340 -0.000 0.000 0.253 360 L C -1.554 175.376 176.870 0.100 0.000 1.483 360 L CA -0.779 54.151 54.840 0.149 0.000 0.869 360 L CB 1.360 43.465 42.059 0.076 0.000 1.086 360 L HN -0.214 nan 8.230 nan 0.000 0.514 361 V N 3.771 123.746 119.914 0.101 0.000 2.370 361 V HA 0.500 4.620 4.120 -0.000 0.000 0.279 361 V C 0.125 176.244 176.094 0.041 0.000 1.029 361 V CA -0.368 61.956 62.300 0.040 0.000 0.870 361 V CB 1.461 33.278 31.823 -0.010 0.000 0.984 361 V HN 0.404 nan 8.190 nan 0.000 0.451 362 L N 3.699 124.932 121.223 0.016 0.000 2.342 362 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 362 L C -0.469 176.412 176.870 0.018 0.000 1.008 362 L CA -0.625 54.217 54.840 0.003 0.000 0.818 362 L CB 2.157 44.202 42.059 -0.023 0.000 1.296 362 L HN 0.552 nan 8.230 nan 0.000 0.427 363 D N 0.021 120.475 120.400 0.090 0.000 2.326 363 D HA 0.273 4.912 4.640 -0.000 0.000 0.251 363 D C 0.904 177.323 176.300 0.199 0.000 1.023 363 D CA -0.496 53.562 54.000 0.097 0.000 0.966 363 D CB 1.659 42.511 40.800 0.086 0.000 1.156 363 D HN 0.370 nan 8.370 nan 0.000 0.494 364 R N 0.605 121.208 120.500 0.171 0.000 2.083 364 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 364 R C 0.883 177.275 176.300 0.153 0.000 1.137 364 R CA 1.643 57.878 56.100 0.225 0.000 0.951 364 R CB -0.096 30.282 30.300 0.130 0.000 0.851 364 R HN 0.592 nan 8.270 nan 0.000 0.434 365 D N 0.416 120.876 120.400 0.100 0.000 2.117 365 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 365 D C 1.584 177.920 176.300 0.060 0.000 0.987 365 D CA 1.347 55.384 54.000 0.062 0.000 0.829 365 D CB -0.141 40.691 40.800 0.053 0.000 0.961 365 D HN 0.435 nan 8.370 nan 0.000 0.460 366 E N 0.218 120.477 120.200 0.098 0.000 2.333 366 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 366 E C 1.842 178.469 176.600 0.044 0.000 1.007 366 E CA 0.646 57.104 56.400 0.097 0.000 0.845 366 E CB -0.157 29.626 29.700 0.138 0.000 0.766 366 E HN 0.197 nan 8.360 nan 0.000 0.507 367 G N 0.819 109.636 108.800 0.028 0.000 3.124 367 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 367 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 367 G C 1.026 175.759 174.900 -0.278 0.000 1.181 367 G CA -0.115 44.786 45.100 -0.332 0.000 0.803 367 G HN 0.086 nan 8.290 nan 0.000 0.529 368 K N -0.574 119.759 120.400 -0.113 0.000 2.353 368 K HA 0.105 4.424 4.320 -0.000 0.000 0.195 368 K C 1.485 178.050 176.600 -0.058 0.000 1.031 368 K CA -0.103 56.136 56.287 -0.080 0.000 1.079 368 K CB 0.362 32.842 32.500 -0.032 0.000 0.857 368 K HN 0.257 nan 8.250 nan 0.000 0.535 369 C N 1.336 120.605 119.300 -0.052 0.000 2.522 369 C HA 0.100 4.560 4.460 -0.000 0.000 0.271 369 C C 0.779 175.751 174.990 -0.031 0.000 1.425 369 C CA -0.158 58.847 59.018 -0.021 0.000 1.751 369 C CB -0.626 27.122 27.740 0.012 0.000 1.775 369 C HN -0.007 nan 8.230 nan 0.000 0.557 370 V N 0.846 120.718 119.914 -0.070 0.000 2.525 370 V HA 0.245 4.365 4.120 -0.000 0.000 0.299 370 V C -0.219 175.858 176.094 -0.028 0.000 1.034 370 V CA -0.711 61.566 62.300 -0.038 0.000 0.863 370 V CB 1.716 33.513 31.823 -0.044 0.000 0.999 370 V HN 0.289 nan 8.190 nan 0.000 0.423 371 E N 2.802 123.009 120.200 0.012 0.000 2.415 371 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 371 E C 1.306 177.960 176.600 0.090 0.000 0.995 371 E CA 1.201 57.611 56.400 0.016 0.000 0.915 371 E CB 0.621 30.320 29.700 -0.002 0.000 0.951 371 E HN 1.118 nan 8.360 nan 0.000 0.449 372 G N 4.082 112.912 108.800 0.049 0.000 2.205 372 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 372 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 372 G C 0.762 175.672 174.900 0.017 0.000 0.980 372 G CA 0.405 45.570 45.100 0.108 0.000 0.632 372 G HN 0.634 nan 8.290 nan 0.000 0.533 373 I N -0.241 120.231 120.570 -0.163 0.000 3.035 373 I HA 0.188 4.357 4.170 -0.000 0.000 0.271 373 I C 2.446 178.249 176.117 -0.523 0.000 1.190 373 I CA 0.740 61.756 61.300 -0.473 0.000 1.472 373 I CB 0.046 37.646 38.000 -0.665 0.000 1.116 373 I HN 0.255 nan 8.210 nan 0.000 0.443 374 L N 1.143 122.134 121.223 -0.386 0.000 2.079 374 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 374 L C 2.329 179.138 176.870 -0.102 0.000 1.081 374 L CA 1.988 56.668 54.840 -0.266 0.000 0.752 374 L CB -0.655 41.319 42.059 -0.143 0.000 0.896 374 L HN 0.301 nan 8.230 nan 0.000 0.433 375 E N -0.154 119.994 120.200 -0.087 0.000 2.033 375 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 375 E C 2.178 178.767 176.600 -0.018 0.000 1.011 375 E CA 2.391 58.767 56.400 -0.040 0.000 0.815 375 E CB -0.336 29.343 29.700 -0.034 0.000 0.755 375 E HN 0.644 nan 8.360 nan 0.000 0.451 376 I N 0.176 120.730 120.570 -0.027 0.000 2.493 376 I HA -0.192 3.977 4.170 -0.000 0.000 0.254 376 I C 2.033 178.261 176.117 0.186 0.000 1.160 376 I CA 0.344 61.663 61.300 0.032 0.000 1.445 376 I CB -0.251 37.759 38.000 0.018 0.000 1.086 376 I HN 0.141 nan 8.210 nan 0.000 0.433 377 F N 1.577 121.502 119.950 -0.041 0.000 2.146 377 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 377 F C 2.297 178.083 175.800 -0.024 0.000 1.096 377 F CA 1.116 59.108 58.000 -0.014 0.000 1.275 377 F CB -0.982 38.018 39.000 0.001 0.000 1.008 377 F HN 0.125 nan 8.300 nan 0.000 0.480 378 D N -0.283 120.227 120.400 0.183 0.000 2.123 378 D HA -0.209 4.430 4.640 -0.000 0.000 0.196 378 D C 2.490 178.818 176.300 0.047 0.000 0.992 378 D CA 1.229 55.281 54.000 0.086 0.000 0.833 378 D CB -0.421 40.410 40.800 0.051 0.000 0.954 378 D HN 0.230 nan 8.370 nan 0.000 0.455 379 M N -0.099 119.518 119.600 0.029 0.000 2.086 379 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 379 M C 2.315 178.627 176.300 0.020 0.000 1.067 379 M CA 1.122 56.421 55.300 -0.002 0.000 1.116 379 M CB -0.256 32.305 32.600 -0.065 0.000 1.348 379 M HN 0.019 nan 8.290 nan 0.000 0.407 380 L N -0.206 121.030 121.223 0.021 0.000 2.056 380 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 380 L C 2.347 179.209 176.870 -0.013 0.000 1.078 380 L CA 1.040 55.878 54.840 -0.003 0.000 0.749 380 L CB -0.632 41.390 42.059 -0.061 0.000 0.901 380 L HN 0.312 nan 8.230 nan 0.000 0.433 381 L N -0.408 120.804 121.223 -0.018 0.000 2.083 381 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 381 L C 2.847 179.718 176.870 0.002 0.000 1.083 381 L CA 1.121 55.948 54.840 -0.023 0.000 0.752 381 L CB -0.632 41.421 42.059 -0.009 0.000 0.899 381 L HN 0.250 nan 8.230 nan 0.000 0.433 382 A N -0.621 122.208 122.820 0.015 0.000 1.898 382 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 382 A C 2.344 179.934 177.584 0.010 0.000 1.181 382 A CA 2.150 54.197 52.037 0.016 0.000 0.620 382 A CB -0.814 18.201 19.000 0.026 0.000 0.819 382 A HN 0.363 nan 8.150 nan 0.000 0.442 383 T N -0.249 114.322 114.554 0.029 0.000 2.821 383 T HA -0.094 4.255 4.350 -0.000 0.000 0.267 383 T C 1.988 176.709 174.700 0.035 0.000 1.046 383 T CA 1.832 63.927 62.100 -0.010 0.000 1.139 383 T CB -0.462 68.451 68.868 0.075 0.000 0.871 383 T HN 0.535 nan 8.240 nan 0.000 0.454 384 T N 1.623 116.246 114.554 0.115 0.000 2.708 384 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 384 T C 2.333 177.097 174.700 0.106 0.000 1.037 384 T CA 1.548 63.749 62.100 0.168 0.000 1.146 384 T CB -0.544 68.348 68.868 0.039 0.000 0.865 384 T HN 0.447 nan 8.240 nan 0.000 0.435 385 S N 1.101 116.819 115.700 0.031 0.000 2.370 385 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 385 S C 2.188 176.786 174.600 -0.004 0.000 1.033 385 S CA 1.639 59.843 58.200 0.007 0.000 1.011 385 S CB -0.259 62.938 63.200 -0.006 0.000 0.852 385 S HN 0.299 nan 8.310 nan 0.000 0.457 386 R N 0.256 120.724 120.500 -0.053 0.000 2.081 386 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 386 R C 1.787 178.019 176.300 -0.115 0.000 1.131 386 R CA 1.961 57.980 56.100 -0.135 0.000 0.960 386 R CB -1.317 28.820 30.300 -0.272 0.000 0.856 386 R HN 0.508 nan 8.270 nan 0.000 0.436 387 F N 0.588 120.542 119.950 0.007 0.000 2.186 387 F HA 0.006 4.533 4.527 -0.001 0.000 0.299 387 F C 2.514 178.328 175.800 0.024 0.000 1.090 387 F CA 1.686 59.704 58.000 0.030 0.000 1.307 387 F CB -0.552 38.486 39.000 0.063 0.000 1.019 387 F HN 0.096 nan 8.300 nan 0.000 0.489 388 R N 0.848 121.454 120.500 0.177 0.000 2.073 388 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 388 R C 1.976 178.304 176.300 0.047 0.000 1.134 388 R CA 1.954 58.097 56.100 0.072 0.000 0.952 388 R CB -0.394 29.914 30.300 0.013 0.000 0.850 388 R HN 0.293 nan 8.270 nan 0.000 0.433 389 E N 0.318 120.536 120.200 0.030 0.000 2.160 389 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 389 E C 1.863 178.477 176.600 0.024 0.000 0.991 389 E CA 1.302 57.709 56.400 0.011 0.000 0.810 389 E CB -0.026 29.669 29.700 -0.008 0.000 0.742 389 E HN 0.412 nan 8.360 nan 0.000 0.466 390 L N 0.117 121.371 121.223 0.051 0.000 2.492 390 L HA 0.046 4.386 4.340 -0.000 0.000 0.223 390 L C 0.282 177.204 176.870 0.087 0.000 1.132 390 L CA 0.198 55.077 54.840 0.066 0.000 0.850 390 L CB -0.084 42.030 42.059 0.093 0.000 0.966 390 L HN 0.002 nan 8.230 nan 0.000 0.454 391 K N 0.808 121.265 120.400 0.094 0.000 3.162 391 K HA -0.191 4.129 4.320 -0.000 0.000 0.268 391 K C -0.072 176.615 176.600 0.145 0.000 1.062 391 K CA 0.095 56.437 56.287 0.091 0.000 0.769 391 K CB -1.699 30.833 32.500 0.054 0.000 1.274 391 K HN 0.107 nan 8.250 nan 0.000 0.478 392 L N 1.826 123.179 121.223 0.217 0.000 2.640 392 L HA -0.100 4.240 4.340 -0.000 0.000 0.280 392 L C 0.532 177.602 176.870 0.333 0.000 1.229 392 L CA 1.149 56.148 54.840 0.265 0.000 0.919 392 L CB 0.428 42.670 42.059 0.306 0.000 1.168 392 L HN 0.082 nan 8.230 nan 0.000 0.496 393 Q N 4.044 123.969 119.800 0.208 0.000 2.227 393 Q HA 0.066 4.406 4.340 -0.000 0.000 0.245 393 Q C 0.898 176.933 176.000 0.058 0.000 0.926 393 Q CA -0.171 55.752 55.803 0.202 0.000 0.895 393 Q CB 0.977 29.774 28.738 0.098 0.000 1.230 393 Q HN 0.819 nan 8.270 nan 0.000 0.450 394 H N 2.308 121.333 119.070 -0.075 0.000 2.321 394 H HA -0.164 4.392 4.556 -0.000 0.000 0.295 394 H C 0.992 176.155 175.328 -0.275 0.000 1.102 394 H CA 1.926 57.690 56.048 -0.473 0.000 1.266 394 H CB 0.621 30.344 29.762 -0.066 0.000 1.363 394 H HN 0.454 nan 8.280 nan 0.000 0.492 395 K N 0.170 120.484 120.400 -0.143 0.000 2.147 395 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 395 K C 2.131 178.655 176.600 -0.127 0.000 1.049 395 K CA 1.496 57.688 56.287 -0.158 0.000 0.936 395 K CB 0.036 32.522 32.500 -0.024 0.000 0.722 395 K HN 0.557 nan 8.250 nan 0.000 0.446 396 E N 0.032 120.178 120.200 -0.090 0.000 2.072 396 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 396 E C 1.875 178.408 176.600 -0.112 0.000 0.982 396 E CA 0.984 57.348 56.400 -0.060 0.000 0.803 396 E CB -0.214 29.484 29.700 -0.004 0.000 0.755 396 E HN 0.340 nan 8.360 nan 0.000 0.453 397 Y N 2.037 122.132 120.300 -0.342 0.000 2.165 397 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 397 Y C 1.839 177.535 175.900 -0.339 0.000 1.155 397 Y CA 1.374 59.210 58.100 -0.440 0.000 1.164 397 Y CB -0.325 37.618 38.460 -0.863 0.000 0.978 397 Y HN -0.067 nan 8.280 nan 0.000 0.513 398 L N -0.922 119.954 121.223 -0.577 0.000 2.017 398 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 398 L C 2.658 179.348 176.870 -0.299 0.000 1.073 398 L CA 1.517 56.036 54.840 -0.534 0.000 0.745 398 L CB -1.082 40.760 42.059 -0.363 0.000 0.894 398 L HN 0.354 nan 8.230 nan 0.000 0.432 399 C N -1.015 118.172 119.300 -0.189 0.000 2.453 399 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 399 C C 2.843 177.780 174.990 -0.089 0.000 1.262 399 C CA 0.258 59.218 59.018 -0.097 0.000 1.718 399 C CB -0.587 27.130 27.740 -0.040 0.000 2.031 399 C HN 0.336 nan 8.230 nan 0.000 0.480 400 V N 1.435 121.282 119.914 -0.111 0.000 2.287 400 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 400 V C 2.631 178.673 176.094 -0.086 0.000 1.053 400 V CA 2.126 64.384 62.300 -0.071 0.000 1.027 400 V CB -0.724 31.064 31.823 -0.059 0.000 0.646 400 V HN 0.564 nan 8.190 nan 0.000 0.447 401 K N 0.072 120.345 120.400 -0.212 0.000 2.057 401 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 401 K C 2.199 178.843 176.600 0.074 0.000 1.049 401 K CA 1.578 57.757 56.287 -0.181 0.000 0.931 401 K CB -0.277 31.923 32.500 -0.499 0.000 0.714 401 K HN 0.444 nan 8.250 nan 0.000 0.440 402 A N 1.119 123.999 122.820 0.100 0.000 1.930 402 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 402 A C 2.110 179.731 177.584 0.062 0.000 1.175 402 A CA 1.494 53.613 52.037 0.136 0.000 0.627 402 A CB -0.382 18.621 19.000 0.006 0.000 0.815 402 A HN 0.320 nan 8.150 nan 0.000 0.443 403 M N -0.688 118.931 119.600 0.032 0.000 2.175 403 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 403 M C 2.015 178.349 176.300 0.056 0.000 1.063 403 M CA 1.277 56.596 55.300 0.031 0.000 1.119 403 M CB -0.492 32.120 32.600 0.020 0.000 1.377 403 M HN 0.382 nan 8.290 nan 0.000 0.415 404 I N 0.256 120.866 120.570 0.067 0.000 2.163 404 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 404 I C 2.467 178.648 176.117 0.106 0.000 1.085 404 I CA 1.092 62.439 61.300 0.079 0.000 1.347 404 I CB -0.461 37.579 38.000 0.067 0.000 1.044 404 I HN 0.292 nan 8.210 nan 0.000 0.408 405 L N 0.903 122.214 121.223 0.147 0.000 2.017 405 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 405 L C 2.152 179.091 176.870 0.115 0.000 1.073 405 L CA 1.920 56.853 54.840 0.155 0.000 0.745 405 L CB -0.479 41.678 42.059 0.163 0.000 0.894 405 L HN 0.138 nan 8.230 nan 0.000 0.432 406 L N -0.469 120.804 121.223 0.084 0.000 2.478 406 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 406 L C 1.819 178.731 176.870 0.070 0.000 1.140 406 L CA 0.809 55.698 54.840 0.082 0.000 0.842 406 L CB -0.573 41.518 42.059 0.053 0.000 0.953 406 L HN 0.485 nan 8.230 nan 0.000 0.452 407 N N -0.088 118.652 118.700 0.066 0.000 2.235 407 N HA -0.034 4.706 4.740 -0.000 0.000 0.209 407 N C 1.116 176.663 175.510 0.062 0.000 1.122 407 N CA 0.220 53.305 53.050 0.057 0.000 0.845 407 N CB 0.503 39.020 38.487 0.050 0.000 1.004 407 N HN 0.181 nan 8.380 nan 0.000 0.499 408 S N -0.634 115.110 115.700 0.073 0.000 2.679 408 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 408 S C 0.787 175.421 174.600 0.057 0.000 0.951 408 S CA -0.510 57.733 58.200 0.072 0.000 0.973 408 S CB 0.141 63.397 63.200 0.094 0.000 0.778 408 S HN 0.129 nan 8.310 nan 0.000 0.477 409 S N 2.953 118.684 115.700 0.052 0.000 3.864 409 S HA 0.238 4.708 4.470 -0.000 0.000 0.202 409 S C 0.698 175.321 174.600 0.038 0.000 1.402 409 S CA -0.600 57.625 58.200 0.043 0.000 1.072 409 S CB -0.891 62.337 63.200 0.047 0.000 1.383 409 S HN 0.368 nan 8.310 nan 0.000 0.458 422 S N 0.227 115.925 115.700 -0.003 0.000 2.414 422 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 422 S C 2.003 176.609 174.600 0.010 0.000 1.022 422 S CA 2.021 60.219 58.200 -0.003 0.000 0.958 422 S CB -0.350 62.855 63.200 0.007 0.000 0.797 422 S HN 0.359 nan 8.310 nan 0.000 0.493 423 S N 0.973 116.686 115.700 0.021 0.000 2.359 423 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 423 S C 2.026 176.644 174.600 0.031 0.000 1.035 423 S CA 1.440 59.658 58.200 0.031 0.000 1.018 423 S CB -0.334 62.885 63.200 0.031 0.000 0.876 423 S HN 0.590 nan 8.310 nan 0.000 0.448 424 R N 0.966 121.479 120.500 0.022 0.000 2.083 424 R HA -0.024 4.315 4.340 -0.000 0.000 0.237 424 R C 2.531 178.861 176.300 0.049 0.000 1.137 424 R CA 1.593 57.709 56.100 0.027 0.000 0.951 424 R CB -0.164 30.138 30.300 0.002 0.000 0.851 424 R HN 0.285 nan 8.270 nan 0.000 0.434 425 K N 0.499 120.915 120.400 0.027 0.000 2.044 425 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 425 K C 2.023 178.678 176.600 0.092 0.000 1.049 425 K CA 1.133 57.447 56.287 0.046 0.000 0.927 425 K CB -0.713 31.789 32.500 0.003 0.000 0.713 425 K HN 0.133 nan 8.250 nan 0.000 0.443 426 L N 1.303 122.559 121.223 0.055 0.000 1.989 426 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 426 L C 2.296 179.203 176.870 0.062 0.000 1.071 426 L CA 2.219 57.091 54.840 0.054 0.000 0.749 426 L CB -1.104 40.980 42.059 0.041 0.000 0.890 426 L HN 0.197 nan 8.230 nan 0.000 0.431 427 A N -1.549 121.310 122.820 0.064 0.000 1.940 427 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 427 A C 2.286 179.908 177.584 0.063 0.000 1.176 427 A CA 1.839 53.910 52.037 0.056 0.000 0.631 427 A CB -1.075 17.957 19.000 0.055 0.000 0.814 427 A HN 0.773 nan 8.150 nan 0.000 0.446 428 H N -0.478 118.593 119.070 0.002 0.000 2.321 428 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 428 H C 1.807 177.133 175.328 -0.004 0.000 1.087 428 H CA 1.875 57.921 56.048 -0.003 0.000 1.319 428 H CB -0.259 29.498 29.762 -0.008 0.000 1.379 428 H HN 0.341 nan 8.280 nan 0.000 0.501 429 L N -0.527 120.679 121.223 -0.028 0.000 1.994 429 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 429 L C 2.367 179.186 176.870 -0.084 0.000 1.071 429 L CA 1.308 56.104 54.840 -0.073 0.000 0.745 429 L CB -0.369 41.706 42.059 0.027 0.000 0.892 429 L HN 0.384 nan 8.230 nan 0.000 0.431 430 L N 0.295 121.498 121.223 -0.032 0.000 2.043 430 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 430 L C 2.232 179.073 176.870 -0.047 0.000 1.075 430 L CA 2.042 56.869 54.840 -0.022 0.000 0.752 430 L CB -1.105 40.958 42.059 0.008 0.000 0.891 430 L HN 0.368 nan 8.230 nan 0.000 0.432 431 N N -0.429 118.227 118.700 -0.072 0.000 2.166 431 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 431 N C 1.757 177.198 175.510 -0.116 0.000 1.019 431 N CA 1.326 54.328 53.050 -0.080 0.000 0.856 431 N CB 0.059 38.499 38.487 -0.077 0.000 0.993 431 N HN 0.529 nan 8.380 nan 0.000 0.426 432 A N 0.856 123.559 122.820 -0.196 0.000 1.877 432 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 432 A C 2.472 179.991 177.584 -0.108 0.000 1.186 432 A CA 1.426 53.350 52.037 -0.189 0.000 0.620 432 A CB -0.808 18.038 19.000 -0.256 0.000 0.822 432 A HN 0.187 nan 8.150 nan 0.000 0.443 433 V N -0.227 119.634 119.914 -0.088 0.000 2.515 433 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 433 V C 2.662 178.741 176.094 -0.025 0.000 1.058 433 V CA 2.331 64.597 62.300 -0.056 0.000 1.064 433 V CB -1.212 30.581 31.823 -0.049 0.000 0.675 433 V HN 0.605 nan 8.190 nan 0.000 0.461 434 T N -0.508 114.032 114.554 -0.023 0.000 2.821 434 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 434 T C 1.726 176.435 174.700 0.015 0.000 1.046 434 T CA 1.709 63.809 62.100 -0.001 0.000 1.139 434 T CB -0.332 68.535 68.868 -0.003 0.000 0.871 434 T HN 0.518 nan 8.240 nan 0.000 0.454 435 D N 1.121 121.521 120.400 0.000 0.000 2.144 435 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 435 D C 2.189 178.532 176.300 0.071 0.000 0.984 435 D CA 1.102 55.115 54.000 0.021 0.000 0.834 435 D CB -0.254 40.534 40.800 -0.020 0.000 0.955 435 D HN 0.347 nan 8.370 nan 0.000 0.465 436 A N -0.037 122.809 122.820 0.043 0.000 1.898 436 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 436 A C 2.122 179.828 177.584 0.203 0.000 1.181 436 A CA 1.229 53.327 52.037 0.101 0.000 0.620 436 A CB -0.810 18.197 19.000 0.011 0.000 0.819 436 A HN 0.371 nan 8.150 nan 0.000 0.442 437 L N -0.036 121.250 121.223 0.106 0.000 2.093 437 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 437 L C 2.319 179.239 176.870 0.084 0.000 1.085 437 L CA 1.762 56.651 54.840 0.082 0.000 0.755 437 L CB -0.490 41.592 42.059 0.038 0.000 0.904 437 L HN 0.138 nan 8.230 nan 0.000 0.435 438 V N -1.077 118.892 119.914 0.091 0.000 2.332 438 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 438 V C 2.165 178.315 176.094 0.094 0.000 1.055 438 V CA 2.111 64.455 62.300 0.074 0.000 1.038 438 V CB -1.060 30.807 31.823 0.073 0.000 0.651 438 V HN 0.793 nan 8.190 nan 0.000 0.450 439 W N 0.612 121.901 121.300 -0.018 0.000 2.354 439 W HA -0.190 4.469 4.660 -0.001 0.000 0.315 439 W C 2.291 178.801 176.519 -0.014 0.000 1.206 439 W CA 2.087 59.422 57.345 -0.016 0.000 1.290 439 W CB -0.566 28.881 29.460 -0.022 0.000 1.152 439 W HN 0.031 nan 8.180 nan 0.000 0.489 440 V N 1.713 121.564 119.914 -0.105 0.000 2.324 440 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 440 V C 2.276 178.163 176.094 -0.344 0.000 1.060 440 V CA 2.325 64.391 62.300 -0.390 0.000 1.042 440 V CB -0.938 30.854 31.823 -0.052 0.000 0.650 440 V HN 0.276 nan 8.190 nan 0.000 0.450 441 I N 0.298 120.764 120.570 -0.173 0.000 2.286 441 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 441 I C 2.598 178.619 176.117 -0.161 0.000 1.115 441 I CA 1.384 62.609 61.300 -0.125 0.000 1.392 441 I CB -0.590 37.379 38.000 -0.051 0.000 1.065 441 I HN 0.297 nan 8.210 nan 0.000 0.418 442 A N 0.671 123.372 122.820 -0.199 0.000 2.015 442 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 442 A C 2.195 179.630 177.584 -0.247 0.000 1.163 442 A CA 1.235 53.164 52.037 -0.180 0.000 0.646 442 A CB -0.231 18.690 19.000 -0.132 0.000 0.806 442 A HN 0.197 nan 8.150 nan 0.000 0.448 443 K N 0.807 120.950 120.400 -0.429 0.000 2.288 443 K HA -0.057 4.262 4.320 -0.000 0.000 0.201 443 K C 2.036 178.495 176.600 -0.235 0.000 1.048 443 K CA 1.310 57.356 56.287 -0.401 0.000 0.956 443 K CB -0.686 31.409 32.500 -0.675 0.000 0.746 443 K HN 0.660 nan 8.250 nan 0.000 0.461 444 S N 0.191 115.772 115.700 -0.198 0.000 2.500 444 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 444 S C 1.452 176.001 174.600 -0.084 0.000 0.989 444 S CA 0.809 58.938 58.200 -0.118 0.000 0.951 444 S CB -0.604 62.542 63.200 -0.090 0.000 0.759 444 S HN 0.413 nan 8.310 nan 0.000 0.523 445 G N 1.688 110.433 108.800 -0.092 0.000 2.198 445 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 445 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 445 G C 0.078 174.951 174.900 -0.044 0.000 1.025 445 G CA 0.491 45.555 45.100 -0.062 0.000 0.769 445 G HN 1.011 nan 8.290 nan 0.000 0.507 446 I N -1.584 118.960 120.570 -0.044 0.000 2.934 446 I HA 0.743 4.913 4.170 -0.000 0.000 0.315 446 I C 1.062 177.163 176.117 -0.026 0.000 0.997 446 I CA -0.477 60.805 61.300 -0.030 0.000 1.184 446 I CB 1.081 39.066 38.000 -0.026 0.000 1.400 446 I HN 0.305 nan 8.210 nan 0.000 0.549 447 S N 1.556 117.245 115.700 -0.018 0.000 2.572 447 S HA -0.030 4.440 4.470 -0.000 0.000 0.267 447 S C 1.140 175.732 174.600 -0.014 0.000 1.361 447 S CA 0.060 58.251 58.200 -0.014 0.000 1.009 447 S CB 1.172 64.366 63.200 -0.010 0.000 0.888 447 S HN 0.810 nan 8.310 nan 0.000 0.553 448 S N 0.405 116.099 115.700 -0.010 0.000 2.368 448 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 448 S C 1.986 176.583 174.600 -0.006 0.000 1.030 448 S CA 1.567 59.762 58.200 -0.008 0.000 0.999 448 S CB -0.710 62.488 63.200 -0.004 0.000 0.844 448 S HN 0.791 nan 8.310 nan 0.000 0.459 449 Q N 0.801 120.598 119.800 -0.005 0.000 2.096 449 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 449 Q C 2.007 178.004 176.000 -0.004 0.000 0.982 449 Q CA 1.779 57.580 55.803 -0.003 0.000 0.850 449 Q CB -0.428 28.308 28.738 -0.003 0.000 0.901 449 Q HN 0.425 nan 8.270 nan 0.000 0.422 450 Q N -0.424 119.373 119.800 -0.007 0.000 2.435 450 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 450 Q C 1.678 177.673 176.000 -0.008 0.000 0.956 450 Q CA 0.759 56.558 55.803 -0.007 0.000 0.917 450 Q CB 0.186 28.918 28.738 -0.008 0.000 0.997 450 Q HN 0.596 nan 8.270 nan 0.000 0.497 451 Q N -0.632 119.162 119.800 -0.010 0.000 2.137 451 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 451 Q C 1.982 177.979 176.000 -0.004 0.000 0.960 451 Q CA 1.054 56.850 55.803 -0.013 0.000 0.847 451 Q CB 0.334 29.061 28.738 -0.018 0.000 0.915 451 Q HN 0.226 nan 8.270 nan 0.000 0.448 452 S N 0.528 116.227 115.700 -0.002 0.000 2.371 452 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 452 S C 1.785 176.386 174.600 0.003 0.000 1.029 452 S CA 0.919 59.120 58.200 0.002 0.000 0.978 452 S CB -0.096 63.105 63.200 0.003 0.000 0.833 452 S HN 0.215 nan 8.310 nan 0.000 0.466 453 M N 1.544 121.144 119.600 0.000 0.000 2.175 453 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 453 M C 2.026 178.326 176.300 0.001 0.000 1.063 453 M CA 1.286 56.585 55.300 -0.001 0.000 1.119 453 M CB -0.268 32.330 32.600 -0.003 0.000 1.377 453 M HN 0.111 nan 8.290 nan 0.000 0.415 454 R N -0.598 119.904 120.500 0.003 0.000 2.073 454 R HA -0.122 4.217 4.340 -0.000 0.000 0.229 454 R C 2.034 178.345 176.300 0.018 0.000 1.120 454 R CA 1.267 57.373 56.100 0.010 0.000 0.967 454 R CB -0.455 29.851 30.300 0.009 0.000 0.862 454 R HN 0.373 nan 8.270 nan 0.000 0.436 455 L N 0.763 121.995 121.223 0.014 0.000 2.046 455 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 455 L C 2.166 179.048 176.870 0.020 0.000 1.077 455 L CA 2.197 57.049 54.840 0.020 0.000 0.747 455 L CB -0.652 41.416 42.059 0.015 0.000 0.896 455 L HN 0.208 nan 8.230 nan 0.000 0.432 456 A N -0.628 122.199 122.820 0.011 0.000 1.898 456 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 456 A C 2.102 179.682 177.584 -0.005 0.000 1.181 456 A CA 1.562 53.602 52.037 0.005 0.000 0.620 456 A CB -0.730 18.271 19.000 0.001 0.000 0.819 456 A HN 0.595 nan 8.150 nan 0.000 0.442 457 N N 0.147 118.841 118.700 -0.010 0.000 2.166 457 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 457 N C 1.677 177.165 175.510 -0.035 0.000 1.019 457 N CA 1.269 54.298 53.050 -0.035 0.000 0.856 457 N CB -0.362 38.108 38.487 -0.028 0.000 0.993 457 N HN 0.510 nan 8.380 nan 0.000 0.426 458 L N 0.568 121.808 121.223 0.029 0.000 2.044 458 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 458 L C 2.228 179.151 176.870 0.089 0.000 1.075 458 L CA 0.639 55.544 54.840 0.108 0.000 0.747 458 L CB -0.388 41.757 42.059 0.143 0.000 0.903 458 L HN 0.084 nan 8.230 nan 0.000 0.435 459 L N -0.902 120.351 121.223 0.050 0.000 2.141 459 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 459 L C 2.535 179.414 176.870 0.014 0.000 1.094 459 L CA 1.092 55.958 54.840 0.043 0.000 0.763 459 L CB -0.370 41.709 42.059 0.033 0.000 0.908 459 L HN 0.350 nan 8.230 nan 0.000 0.437 460 M N -0.612 118.972 119.600 -0.027 0.000 2.460 460 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 460 M C 1.983 178.173 176.300 -0.184 0.000 1.071 460 M CA 1.260 56.520 55.300 -0.068 0.000 1.096 460 M CB -0.053 32.501 32.600 -0.077 0.000 1.408 460 M HN 0.292 nan 8.290 nan 0.000 0.463 461 L N -0.382 120.716 121.223 -0.208 0.000 2.341 461 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 461 L C 2.089 178.918 176.870 -0.068 0.000 1.115 461 L CA 0.328 54.950 54.840 -0.362 0.000 0.820 461 L CB -0.303 41.445 42.059 -0.519 0.000 0.944 461 L HN 0.342 nan 8.230 nan 0.000 0.452 462 L N -1.058 120.199 121.223 0.057 0.000 2.131 462 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 462 L C 2.648 179.596 176.870 0.129 0.000 1.092 462 L CA 0.880 55.792 54.840 0.120 0.000 0.759 462 L CB -0.561 41.559 42.059 0.102 0.000 0.903 462 L HN 0.217 nan 8.230 nan 0.000 0.435 463 S N -1.135 114.643 115.700 0.130 0.000 2.370 463 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 463 S C 1.772 176.542 174.600 0.283 0.000 1.033 463 S CA 1.213 59.525 58.200 0.186 0.000 1.011 463 S CB -0.443 62.880 63.200 0.206 0.000 0.852 463 S HN 0.561 nan 8.310 nan 0.000 0.457 464 H N -0.327 118.787 119.070 0.072 0.000 2.423 464 H HA 0.020 4.576 4.556 -0.001 0.000 0.297 464 H C 2.115 177.503 175.328 0.101 0.000 1.075 464 H CA 1.139 57.245 56.048 0.096 0.000 1.342 464 H CB -0.027 29.756 29.762 0.035 0.000 1.395 464 H HN 0.215 nan 8.280 nan 0.000 0.530 465 V N 1.145 121.197 119.914 0.230 0.000 2.358 465 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 465 V C 2.550 178.714 176.094 0.115 0.000 1.047 465 V CA 1.773 64.169 62.300 0.161 0.000 1.035 465 V CB -0.390 31.532 31.823 0.166 0.000 0.658 465 V HN 0.241 nan 8.190 nan 0.000 0.452 466 R N -0.005 120.572 120.500 0.129 0.000 2.091 466 R HA -0.201 4.138 4.340 -0.000 0.000 0.238 466 R C 2.317 178.697 176.300 0.134 0.000 1.136 466 R CA 2.180 58.343 56.100 0.104 0.000 0.959 466 R CB -1.028 29.334 30.300 0.103 0.000 0.856 466 R HN 0.734 nan 8.270 nan 0.000 0.437 467 H N -0.968 118.125 119.070 0.039 0.000 2.321 467 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 467 H C 1.485 176.816 175.328 0.005 0.000 1.087 467 H CA 1.267 57.323 56.048 0.013 0.000 1.319 467 H CB 0.052 29.806 29.762 -0.013 0.000 1.379 467 H HN 0.379 nan 8.280 nan 0.000 0.501 468 A N -0.055 122.733 122.820 -0.054 0.000 2.121 468 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 468 A C 2.533 180.072 177.584 -0.074 0.000 1.154 468 A CA 1.438 53.397 52.037 -0.130 0.000 0.679 468 A CB -0.599 18.369 19.000 -0.054 0.000 0.795 468 A HN 0.522 nan 8.150 nan 0.000 0.458 469 S N 0.028 115.702 115.700 -0.043 0.000 2.377 469 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 469 S C 1.755 176.286 174.600 -0.114 0.000 1.030 469 S CA 1.356 59.497 58.200 -0.099 0.000 0.970 469 S CB -0.608 62.534 63.200 -0.097 0.000 0.830 469 S HN 0.737 nan 8.310 nan 0.000 0.473 470 N N 0.520 119.201 118.700 -0.032 0.000 2.120 470 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 470 N C 1.718 177.225 175.510 -0.004 0.000 1.024 470 N CA 1.059 54.109 53.050 0.001 0.000 0.852 470 N CB 0.008 38.550 38.487 0.090 0.000 1.003 470 N HN 0.276 nan 8.380 nan 0.000 0.424 471 K N 0.593 120.981 120.400 -0.020 0.000 2.057 471 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 471 K C 2.113 178.714 176.600 0.001 0.000 1.050 471 K CA 0.893 57.170 56.287 -0.017 0.000 0.935 471 K CB -0.803 31.646 32.500 -0.084 0.000 0.715 471 K HN 0.213 nan 8.250 nan 0.000 0.439 472 G N 1.245 110.022 108.800 -0.038 0.000 2.432 472 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 472 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 472 G C 1.551 176.442 174.900 -0.015 0.000 1.135 472 G CA 0.480 45.564 45.100 -0.027 0.000 0.767 472 G HN 0.102 nan 8.290 nan 0.000 0.550 473 M N 0.164 119.713 119.600 -0.085 0.000 2.156 473 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 473 M C 2.317 178.629 176.300 0.019 0.000 1.067 473 M CA 1.103 56.347 55.300 -0.093 0.000 1.131 473 M CB -0.862 31.605 32.600 -0.222 0.000 1.368 473 M HN 0.434 nan 8.290 nan 0.000 0.416 474 E N -0.272 119.948 120.200 0.033 0.000 2.070 474 E HA -0.284 4.065 4.350 -0.000 0.000 0.197 474 E C 2.165 178.807 176.600 0.071 0.000 1.004 474 E CA 1.439 57.871 56.400 0.054 0.000 0.805 474 E CB -0.216 29.516 29.700 0.053 0.000 0.744 474 E HN 0.451 nan 8.360 nan 0.000 0.451 475 H N 0.396 119.466 119.070 -0.000 0.000 2.321 475 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 475 H C 2.296 177.635 175.328 0.019 0.000 1.087 475 H CA 1.698 57.747 56.048 0.002 0.000 1.319 475 H CB -0.183 29.574 29.762 -0.008 0.000 1.379 475 H HN 0.282 nan 8.280 nan 0.000 0.501 476 L N 0.905 122.266 121.223 0.230 0.000 2.017 476 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 476 L C 2.662 179.597 176.870 0.108 0.000 1.073 476 L CA 1.389 56.343 54.840 0.190 0.000 0.745 476 L CB -1.134 41.043 42.059 0.197 0.000 0.894 476 L HN 0.297 nan 8.230 nan 0.000 0.432 477 L N 0.106 121.384 121.223 0.092 0.000 2.042 477 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 477 L C 2.343 179.230 176.870 0.029 0.000 1.076 477 L CA 2.156 57.040 54.840 0.073 0.000 0.749 477 L CB -1.092 41.011 42.059 0.074 0.000 0.893 477 L HN 0.573 nan 8.230 nan 0.000 0.432 478 N N -0.893 117.798 118.700 -0.014 0.000 2.120 478 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 478 N C 1.783 177.254 175.510 -0.065 0.000 1.024 478 N CA 1.688 54.702 53.050 -0.060 0.000 0.852 478 N CB 0.001 38.410 38.487 -0.130 0.000 1.003 478 N HN 0.327 nan 8.380 nan 0.000 0.424 479 M N 1.468 121.025 119.600 -0.072 0.000 2.159 479 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 479 M C 2.164 178.467 176.300 0.005 0.000 1.063 479 M CA 1.114 56.393 55.300 -0.036 0.000 1.110 479 M CB -0.985 31.623 32.600 0.015 0.000 1.374 479 M HN 0.205 nan 8.290 nan 0.000 0.411 480 K N -0.085 120.332 120.400 0.028 0.000 2.001 480 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 480 K C 2.028 178.639 176.600 0.018 0.000 1.048 480 K CA 1.643 57.951 56.287 0.035 0.000 0.932 480 K CB -0.124 32.411 32.500 0.059 0.000 0.715 480 K HN 0.326 nan 8.250 nan 0.000 0.437 481 C N 1.436 120.744 119.300 0.014 0.000 2.401 481 C HA -0.054 4.405 4.460 -0.000 0.000 0.286 481 C C 2.022 177.011 174.990 -0.002 0.000 1.332 481 C CA 0.869 59.892 59.018 0.008 0.000 1.795 481 C CB -0.676 27.068 27.740 0.006 0.000 1.922 481 C HN 0.446 nan 8.230 nan 0.000 0.520 482 K N 0.084 120.479 120.400 -0.009 0.000 2.374 482 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 482 K C 0.285 176.880 176.600 -0.009 0.000 1.023 482 K CA -0.006 56.273 56.287 -0.013 0.000 1.103 482 K CB -0.112 32.374 32.500 -0.023 0.000 0.848 482 K HN 0.410 nan 8.250 nan 0.000 0.528 483 N N 0.054 118.751 118.700 -0.006 0.000 2.708 483 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 483 N C 0.286 175.790 175.510 -0.011 0.000 1.097 483 N CA 0.364 53.408 53.050 -0.009 0.000 0.710 483 N CB -1.260 37.219 38.487 -0.012 0.000 1.032 483 N HN -0.024 nan 8.380 nan 0.000 0.551 484 V N -0.730 119.181 119.914 -0.005 0.000 3.406 484 V HA 0.035 4.155 4.120 -0.000 0.000 0.263 484 V C 0.681 176.780 176.094 0.008 0.000 1.172 484 V CA 1.071 63.370 62.300 -0.001 0.000 1.140 484 V CB 0.206 32.029 31.823 -0.001 0.000 0.784 484 V HN 0.349 nan 8.190 nan 0.000 0.467 485 V N -0.998 118.921 119.914 0.008 0.000 2.540 485 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 485 V C -2.208 173.857 176.094 -0.048 0.000 1.035 485 V CA -2.460 59.850 62.300 0.016 0.000 0.873 485 V CB 1.184 33.048 31.823 0.069 0.000 0.992 485 V HN 0.118 nan 8.190 nan 0.000 0.428 486 P HA 0.027 nan 4.420 nan 0.000 0.269 486 P C -0.112 176.952 177.300 -0.393 0.000 1.205 486 P CA 0.053 62.983 63.100 -0.283 0.000 0.780 486 P CB 0.628 32.087 31.700 -0.403 0.000 0.858 487 V N 2.593 122.294 119.914 -0.355 0.000 2.439 487 V HA 0.039 4.159 4.120 -0.000 0.000 0.271 487 V C -0.069 175.812 176.094 -0.354 0.000 1.040 487 V CA 0.359 62.507 62.300 -0.253 0.000 1.002 487 V CB -1.165 30.577 31.823 -0.136 0.000 1.000 487 V HN 0.412 nan 8.190 nan 0.000 0.477 488 Y N 3.412 123.707 120.300 -0.008 0.000 2.526 488 Y HA 0.248 4.797 4.550 -0.000 0.000 0.328 488 Y C 1.125 177.004 175.900 -0.036 0.000 0.995 488 Y CA -1.036 57.051 58.100 -0.021 0.000 1.304 488 Y CB 1.262 39.710 38.460 -0.020 0.000 1.096 488 Y HN 0.644 nan 8.280 nan 0.000 0.499 489 D N 1.672 122.135 120.400 0.105 0.000 2.230 489 D HA -0.299 4.340 4.640 -0.000 0.000 0.189 489 D C 2.120 178.423 176.300 0.005 0.000 1.006 489 D CA 1.577 55.601 54.000 0.040 0.000 0.853 489 D CB -0.033 40.783 40.800 0.026 0.000 0.959 489 D HN 0.558 nan 8.370 nan 0.000 0.449 490 L N -0.017 121.198 121.223 -0.013 0.000 2.042 490 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 490 L C 2.387 179.164 176.870 -0.154 0.000 1.076 490 L CA 0.966 55.756 54.840 -0.082 0.000 0.749 490 L CB -0.172 41.828 42.059 -0.098 0.000 0.893 490 L HN 0.087 nan 8.230 nan 0.000 0.432 491 L N -0.511 120.642 121.223 -0.117 0.000 2.093 491 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 491 L C 2.194 179.000 176.870 -0.107 0.000 1.085 491 L CA 1.456 56.187 54.840 -0.181 0.000 0.755 491 L CB -0.513 41.522 42.059 -0.040 0.000 0.904 491 L HN 0.232 nan 8.230 nan 0.000 0.435 492 L N -0.335 120.881 121.223 -0.011 0.000 2.056 492 L HA -0.170 4.169 4.340 -0.000 0.000 0.207 492 L C 2.433 179.301 176.870 -0.002 0.000 1.078 492 L CA 1.983 56.833 54.840 0.017 0.000 0.749 492 L CB -0.803 41.273 42.059 0.027 0.000 0.901 492 L HN 0.511 nan 8.230 nan 0.000 0.433 493 E N -0.923 119.255 120.200 -0.036 0.000 2.031 493 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 493 E C 2.089 178.660 176.600 -0.048 0.000 0.994 493 E CA 1.538 57.919 56.400 -0.032 0.000 0.800 493 E CB -0.054 29.619 29.700 -0.044 0.000 0.752 493 E HN 0.403 nan 8.360 nan 0.000 0.447 494 M N 0.341 119.827 119.600 -0.191 0.000 2.213 494 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 494 M C 2.323 178.661 176.300 0.063 0.000 1.062 494 M CA 0.837 55.946 55.300 -0.319 0.000 1.105 494 M CB -0.853 31.070 32.600 -1.127 0.000 1.385 494 M HN 0.234 nan 8.290 nan 0.000 0.417 495 L N 0.987 122.269 121.223 0.097 0.000 2.023 495 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 495 L C 2.064 179.091 176.870 0.261 0.000 1.073 495 L CA 1.773 56.806 54.840 0.322 0.000 0.745 495 L CB -0.882 41.316 42.059 0.231 0.000 0.900 495 L HN 0.234 nan 8.230 nan 0.000 0.435 496 N N 0.205 119.000 118.700 0.159 0.000 2.058 496 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 496 N C 1.836 177.436 175.510 0.151 0.000 1.037 496 N CA 1.632 54.763 53.050 0.134 0.000 0.848 496 N CB -0.572 37.966 38.487 0.084 0.000 1.021 496 N HN 0.461 nan 8.380 nan 0.000 0.422 497 A N 1.022 123.925 122.820 0.138 0.000 1.958 497 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 497 A C 2.140 179.830 177.584 0.176 0.000 1.178 497 A CA 1.713 53.826 52.037 0.127 0.000 0.642 497 A CB -0.790 18.270 19.000 0.100 0.000 0.816 497 A HN 0.447 nan 8.150 nan 0.000 0.453 498 H N -0.596 118.584 119.070 0.183 0.000 2.355 498 H HA 0.010 4.566 4.556 -0.000 0.000 0.303 498 H C 2.149 177.560 175.328 0.137 0.000 1.061 498 H CA 1.665 57.832 56.048 0.199 0.000 1.368 498 H CB -0.284 29.683 29.762 0.341 0.000 1.412 498 H HN 0.183 nan 8.280 nan 0.000 0.523 499 V N 2.125 122.265 119.914 0.377 0.000 2.250 499 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 499 V C 1.973 178.153 176.094 0.144 0.000 1.060 499 V CA 1.535 63.987 62.300 0.254 0.000 1.030 499 V CB -0.841 31.089 31.823 0.178 0.000 0.643 499 V HN 0.190 nan 8.190 nan 0.000 0.445 500 L N 0.000 121.290 121.223 0.112 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 500 L CA 0.000 54.881 54.840 0.069 0.000 0.813 500 L CB 0.000 42.099 42.059 0.067 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502