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 1hkx_1_C DATA FIRST_RESID 337 DATA SEQUENCE TIEDEDTKVR KQEIIKVTEQ LIEAISNGDF ESYTKMCDPG MTAFEPEALG DATA SEQUENCE NLVEGLDFHR FYFENLWSRN SKPVHTTILN PHIHLMGDES ACIAYIRITQ DATA SEQUENCE YLDAGGIPRT AQSEETRVWH RRDGKWQIVH FHRSGAPSV 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 337 T HA 0.000 nan 4.350 nan 0.000 0.228 337 T C 0.000 174.704 174.700 0.006 0.000 1.109 337 T CA 0.000 62.104 62.100 0.007 0.000 1.349 337 T CB 0.000 68.873 68.868 0.008 0.000 0.612 338 I N -0.372 120.201 120.570 0.004 0.000 3.702 338 I HA 0.234 4.403 4.170 -0.002 0.000 0.305 338 I C 1.460 177.578 176.117 0.002 0.000 1.346 338 I CA -0.190 61.111 61.300 0.003 0.000 1.258 338 I CB -0.414 37.587 38.000 0.001 0.000 1.121 338 I HN 0.470 nan 8.210 nan 0.000 0.437 339 E N -0.258 119.944 120.200 0.004 0.000 2.512 339 E HA -0.062 4.286 4.350 -0.002 0.000 0.195 339 E C -0.051 176.552 176.600 0.005 0.000 1.083 339 E CA -0.035 56.368 56.400 0.005 0.000 0.873 339 E CB -0.251 29.453 29.700 0.007 0.000 0.897 339 E HN 0.518 nan 8.360 nan 0.000 0.514 340 D N 1.849 122.251 120.400 0.004 0.000 2.663 340 D HA -0.048 4.591 4.640 -0.002 0.000 0.243 340 D C 0.875 177.174 176.300 -0.002 0.000 1.218 340 D CA 0.366 54.368 54.000 0.004 0.000 0.846 340 D CB 0.465 41.268 40.800 0.004 0.000 1.014 340 D HN 0.322 nan 8.370 nan 0.000 0.476 341 E N 1.093 121.292 120.200 -0.002 0.000 2.364 341 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 341 E C 1.413 178.009 176.600 -0.006 0.000 0.990 341 E CA 0.612 57.008 56.400 -0.007 0.000 0.886 341 E CB 0.156 29.852 29.700 -0.006 0.000 0.866 341 E HN 0.172 nan 8.360 nan 0.000 0.493 342 D N -0.264 120.136 120.400 -0.001 0.000 2.289 342 D HA -0.128 4.511 4.640 -0.002 0.000 0.207 342 D C 1.627 177.929 176.300 0.002 0.000 0.966 342 D CA 1.546 55.548 54.000 0.002 0.000 0.868 342 D CB -0.521 40.285 40.800 0.009 0.000 0.943 342 D HN 0.260 nan 8.370 nan 0.000 0.514 343 T N -1.368 113.187 114.554 0.002 0.000 2.915 343 T HA -0.136 4.212 4.350 -0.002 0.000 0.269 343 T C 1.927 176.615 174.700 -0.020 0.000 1.071 343 T CA 1.237 63.337 62.100 -0.001 0.000 1.132 343 T CB -0.138 68.731 68.868 0.002 0.000 0.878 343 T HN 0.001 nan 8.240 nan 0.000 0.479 344 K N 1.688 122.075 120.400 -0.023 0.000 2.025 344 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 344 K C 2.338 178.914 176.600 -0.041 0.000 1.049 344 K CA 1.731 57.996 56.287 -0.035 0.000 0.933 344 K CB -0.848 31.634 32.500 -0.030 0.000 0.714 344 K HN 0.455 nan 8.250 nan 0.000 0.438 345 V N -1.605 118.292 119.914 -0.029 0.000 2.719 345 V HA -0.010 4.109 4.120 -0.002 0.000 0.252 345 V C 2.043 178.116 176.094 -0.035 0.000 1.065 345 V CA 1.146 63.428 62.300 -0.031 0.000 1.086 345 V CB -0.518 31.296 31.823 -0.016 0.000 0.700 345 V HN 0.161 nan 8.190 nan 0.000 0.467 346 R N 0.655 121.141 120.500 -0.023 0.000 2.075 346 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 346 R C 2.496 178.741 176.300 -0.091 0.000 1.126 346 R CA 1.730 57.819 56.100 -0.019 0.000 0.963 346 R CB -0.330 29.981 30.300 0.019 0.000 0.858 346 R HN 0.519 nan 8.270 nan 0.000 0.435 347 K N 0.165 120.510 120.400 -0.092 0.000 2.097 347 K HA -0.189 4.129 4.320 -0.002 0.000 0.205 347 K C 2.139 178.646 176.600 -0.156 0.000 1.050 347 K CA 1.168 57.378 56.287 -0.130 0.000 0.938 347 K CB -0.010 32.428 32.500 -0.103 0.000 0.718 347 K HN -0.019 nan 8.250 nan 0.000 0.442 348 Q N 1.698 121.424 119.800 -0.123 0.000 2.167 348 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 348 Q C 1.763 177.667 176.000 -0.160 0.000 0.970 348 Q CA 1.731 57.460 55.803 -0.124 0.000 0.855 348 Q CB -0.004 28.682 28.738 -0.086 0.000 0.911 348 Q HN 0.275 nan 8.270 nan 0.000 0.438 349 E N -0.287 119.814 120.200 -0.165 0.000 2.031 349 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 349 E C 1.496 177.850 176.600 -0.411 0.000 0.994 349 E CA 1.559 57.841 56.400 -0.196 0.000 0.800 349 E CB -0.432 29.210 29.700 -0.096 0.000 0.752 349 E HN 0.411 nan 8.360 nan 0.000 0.447 350 I N 0.787 121.040 120.570 -0.528 0.000 2.286 350 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 350 I C 2.259 178.061 176.117 -0.524 0.000 1.115 350 I CA 1.043 61.886 61.300 -0.762 0.000 1.392 350 I CB -0.407 37.222 38.000 -0.618 0.000 1.065 350 I HN 0.283 nan 8.210 nan 0.000 0.418 351 I N -0.038 120.342 120.570 -0.317 0.000 2.361 351 I HA -0.318 3.851 4.170 -0.002 0.000 0.251 351 I C 2.476 178.458 176.117 -0.225 0.000 1.133 351 I CA 1.192 62.355 61.300 -0.229 0.000 1.413 351 I CB -0.359 37.540 38.000 -0.168 0.000 1.073 351 I HN 0.233 nan 8.210 nan 0.000 0.424 352 K N 1.089 121.349 120.400 -0.234 0.000 2.057 352 K HA -0.148 4.170 4.320 -0.002 0.000 0.206 352 K C 2.079 178.558 176.600 -0.202 0.000 1.050 352 K CA 1.739 57.918 56.287 -0.181 0.000 0.935 352 K CB -0.002 32.412 32.500 -0.144 0.000 0.715 352 K HN 0.295 nan 8.250 nan 0.000 0.439 353 V N -1.344 118.358 119.914 -0.354 0.000 2.515 353 V HA -0.151 3.968 4.120 -0.002 0.000 0.250 353 V C 1.856 177.829 176.094 -0.201 0.000 1.058 353 V CA 2.106 64.169 62.300 -0.394 0.000 1.064 353 V CB -1.057 30.234 31.823 -0.886 0.000 0.675 353 V HN 0.241 nan 8.190 nan 0.000 0.461 354 T N 0.283 114.731 114.554 -0.177 0.000 2.777 354 T HA -0.141 4.207 4.350 -0.002 0.000 0.266 354 T C 1.829 176.545 174.700 0.027 0.000 1.040 354 T CA 1.995 64.182 62.100 0.145 0.000 1.141 354 T CB -0.278 68.624 68.868 0.056 0.000 0.868 354 T HN 0.650 nan 8.240 nan 0.000 0.444 355 E N 0.863 121.019 120.200 -0.072 0.000 2.077 355 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 355 E C 2.516 179.114 176.600 -0.004 0.000 0.989 355 E CA 0.962 57.323 56.400 -0.066 0.000 0.800 355 E CB -0.054 29.595 29.700 -0.084 0.000 0.746 355 E HN 0.531 nan 8.360 nan 0.000 0.452 356 Q N 0.172 119.977 119.800 0.009 0.000 2.050 356 Q HA -0.182 4.156 4.340 -0.002 0.000 0.202 356 Q C 2.325 178.396 176.000 0.118 0.000 0.980 356 Q CA 1.054 56.887 55.803 0.050 0.000 0.840 356 Q CB -0.126 28.633 28.738 0.034 0.000 0.898 356 Q HN 0.214 nan 8.270 nan 0.000 0.424 357 L N 0.717 122.048 121.223 0.180 0.000 2.012 357 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 357 L C 2.022 179.019 176.870 0.212 0.000 1.073 357 L CA 1.647 56.642 54.840 0.257 0.000 0.748 357 L CB -0.283 41.983 42.059 0.345 0.000 0.891 357 L HN 0.218 nan 8.230 nan 0.000 0.431 358 I N -0.612 120.035 120.570 0.128 0.000 2.286 358 I HA -0.292 3.876 4.170 -0.002 0.000 0.248 358 I C 2.392 178.550 176.117 0.069 0.000 1.115 358 I CA 1.468 62.811 61.300 0.072 0.000 1.392 358 I CB -0.418 37.586 38.000 0.007 0.000 1.065 358 I HN 0.398 nan 8.210 nan 0.000 0.418 359 E N 0.918 121.162 120.200 0.073 0.000 2.077 359 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 359 E C 2.376 179.048 176.600 0.120 0.000 0.989 359 E CA 1.267 57.710 56.400 0.072 0.000 0.800 359 E CB -0.170 29.566 29.700 0.059 0.000 0.746 359 E HN 0.516 nan 8.360 nan 0.000 0.452 360 A N 1.314 124.241 122.820 0.177 0.000 1.877 360 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 360 A C 2.187 179.990 177.584 0.365 0.000 1.186 360 A CA 1.180 53.376 52.037 0.266 0.000 0.620 360 A CB -0.644 18.542 19.000 0.309 0.000 0.822 360 A HN 0.134 nan 8.150 nan 0.000 0.443 361 I N -0.852 119.896 120.570 0.297 0.000 2.127 361 I HA -0.237 3.932 4.170 -0.002 0.000 0.241 361 I C 2.795 178.848 176.117 -0.107 0.000 1.075 361 I CA 1.644 62.968 61.300 0.040 0.000 1.334 361 I CB -0.362 37.596 38.000 -0.070 0.000 1.040 361 I HN 0.374 nan 8.210 nan 0.000 0.405 362 S N 0.809 116.502 115.700 -0.012 0.000 2.419 362 S HA -0.136 4.332 4.470 -0.002 0.000 0.235 362 S C 1.502 176.118 174.600 0.026 0.000 1.019 362 S CA 1.463 59.654 58.200 -0.014 0.000 0.982 362 S CB -0.290 62.916 63.200 0.010 0.000 0.789 362 S HN 0.412 nan 8.310 nan 0.000 0.490 363 N N 0.495 119.245 118.700 0.084 0.000 2.270 363 N HA 0.191 4.929 4.740 -0.002 0.000 0.198 363 N C 1.044 176.655 175.510 0.169 0.000 1.117 363 N CA 0.720 53.835 53.050 0.108 0.000 0.845 363 N CB 0.199 38.749 38.487 0.105 0.000 0.980 363 N HN 0.457 nan 8.380 nan 0.000 0.486 364 G N 1.487 110.414 108.800 0.211 0.000 2.225 364 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.267 364 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.267 364 G C -0.219 175.086 174.900 0.675 0.000 1.024 364 G CA 0.398 45.746 45.100 0.412 0.000 0.784 364 G HN 0.380 nan 8.290 nan 0.000 0.507 365 D N -0.495 120.271 120.400 0.610 0.000 2.517 365 D HA 0.322 4.961 4.640 -0.002 0.000 0.220 365 D C 1.163 177.554 176.300 0.151 0.000 1.158 365 D CA -1.069 53.128 54.000 0.329 0.000 0.992 365 D CB -0.491 40.434 40.800 0.208 0.000 1.058 365 D HN 0.088 nan 8.370 nan 0.000 0.516 366 F N 2.465 122.259 119.950 -0.259 0.000 2.216 366 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 366 F C 1.693 177.356 175.800 -0.229 0.000 1.085 366 F CA 1.280 58.858 58.000 -0.704 0.000 1.326 366 F CB 0.308 39.033 39.000 -0.459 0.000 1.027 366 F HN 0.273 nan 8.300 nan 0.000 0.497 367 E N -0.135 120.014 120.200 -0.085 0.000 2.031 367 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 367 E C 2.455 178.975 176.600 -0.134 0.000 0.994 367 E CA 1.815 58.148 56.400 -0.112 0.000 0.800 367 E CB -0.660 29.035 29.700 -0.009 0.000 0.752 367 E HN 0.239 nan 8.360 nan 0.000 0.447 368 S N -0.181 115.491 115.700 -0.048 0.000 2.368 368 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 368 S C 1.722 176.308 174.600 -0.024 0.000 1.030 368 S CA 1.161 59.357 58.200 -0.007 0.000 0.999 368 S CB -0.467 62.770 63.200 0.061 0.000 0.844 368 S HN 0.323 nan 8.310 nan 0.000 0.459 369 Y N 2.935 123.111 120.300 -0.206 0.000 2.070 369 Y HA -0.273 4.275 4.550 -0.003 0.000 0.280 369 Y C 2.941 178.670 175.900 -0.286 0.000 1.148 369 Y CA 2.088 60.050 58.100 -0.230 0.000 1.125 369 Y CB -1.244 36.954 38.460 -0.436 0.000 0.975 369 Y HN 0.417 nan 8.280 nan 0.000 0.492 370 T N -1.591 112.654 114.554 -0.514 0.000 2.759 370 T HA -0.220 4.128 4.350 -0.002 0.000 0.269 370 T C 2.000 176.535 174.700 -0.274 0.000 1.042 370 T CA 1.587 63.401 62.100 -0.477 0.000 1.140 370 T CB -0.395 68.166 68.868 -0.511 0.000 0.864 370 T HN 0.157 nan 8.240 nan 0.000 0.455 371 K N 0.866 121.148 120.400 -0.196 0.000 2.152 371 K HA 0.086 4.405 4.320 -0.002 0.000 0.206 371 K C 2.070 178.633 176.600 -0.062 0.000 1.048 371 K CA 1.233 57.462 56.287 -0.096 0.000 0.933 371 K CB -0.320 32.146 32.500 -0.056 0.000 0.721 371 K HN 0.532 nan 8.250 nan 0.000 0.447 372 M N -0.634 118.908 119.600 -0.096 0.000 2.495 372 M HA 0.011 4.489 4.480 -0.002 0.000 0.237 372 M C 0.245 176.502 176.300 -0.072 0.000 1.131 372 M CA 0.006 55.307 55.300 0.002 0.000 1.032 372 M CB 0.471 33.116 32.600 0.074 0.000 1.513 372 M HN -0.104 nan 8.290 nan 0.000 0.488 373 C N 1.068 120.238 119.300 -0.218 0.000 2.411 373 C HA 0.374 4.833 4.460 -0.002 0.000 0.330 373 C C 0.330 175.273 174.990 -0.078 0.000 1.224 373 C CA -1.564 57.330 59.018 -0.207 0.000 1.770 373 C CB 1.148 28.668 27.740 -0.368 0.000 2.297 373 C HN 0.341 nan 8.230 nan 0.000 0.507 374 D N 2.333 122.722 120.400 -0.018 0.000 2.382 374 D HA 0.113 4.752 4.640 -0.002 0.000 0.245 374 D C -1.528 174.780 176.300 0.013 0.000 1.120 374 D CA -1.168 52.844 54.000 0.021 0.000 0.890 374 D CB 1.433 42.262 40.800 0.048 0.000 1.201 374 D HN 0.209 nan 8.370 nan 0.000 0.433 375 P HA -0.037 nan 4.420 nan 0.000 0.216 375 P C 0.841 178.165 177.300 0.040 0.000 1.150 375 P CA 1.170 64.288 63.100 0.031 0.000 0.843 375 P CB 0.168 31.884 31.700 0.026 0.000 0.787 376 G N -1.301 107.514 108.800 0.025 0.000 3.496 376 G HA2 0.131 4.089 3.960 -0.002 0.000 0.273 376 G HA3 0.131 4.089 3.960 -0.002 0.000 0.273 376 G C 0.239 175.148 174.900 0.014 0.000 1.279 376 G CA -0.357 44.751 45.100 0.014 0.000 1.041 376 G HN 0.200 nan 8.290 nan 0.000 0.539 377 M N 1.274 120.899 119.600 0.040 0.000 2.251 377 M HA 0.164 4.643 4.480 -0.002 0.000 0.343 377 M C -0.490 175.838 176.300 0.047 0.000 1.245 377 M CA 0.808 56.140 55.300 0.054 0.000 1.061 377 M CB 0.602 33.251 32.600 0.083 0.000 1.723 377 M HN 0.007 nan 8.290 nan 0.000 0.449 378 T N 3.898 118.469 114.554 0.028 0.000 2.888 378 T HA 0.858 5.207 4.350 -0.002 0.000 0.284 378 T C -1.283 173.350 174.700 -0.111 0.000 1.017 378 T CA -0.554 61.523 62.100 -0.038 0.000 1.022 378 T CB 1.486 70.298 68.868 -0.094 0.000 1.013 378 T HN 0.811 nan 8.240 nan 0.000 0.465 379 A N 2.484 125.091 122.820 -0.355 0.000 2.574 379 A HA 0.780 5.098 4.320 -0.002 0.000 0.297 379 A C -1.810 175.400 177.584 -0.623 0.000 1.062 379 A CA -0.638 50.950 52.037 -0.748 0.000 0.686 379 A CB 1.136 19.516 19.000 -1.034 0.000 1.285 379 A HN 0.789 nan 8.150 nan 0.000 0.403 380 F N 1.143 120.757 119.950 -0.559 0.000 2.477 380 F HA 0.582 5.107 4.527 -0.003 0.000 0.335 380 F C 0.338 175.993 175.800 -0.241 0.000 1.130 380 F CA -0.125 57.629 58.000 -0.411 0.000 0.948 380 F CB 1.958 40.534 39.000 -0.706 0.000 1.154 380 F HN 0.821 nan 8.300 nan 0.000 0.439 381 E N 3.811 124.076 120.200 0.108 0.000 2.388 381 E HA 0.326 4.675 4.350 -0.002 0.000 0.280 381 E C -2.845 173.821 176.600 0.109 0.000 1.019 381 E CA -2.033 54.461 56.400 0.156 0.000 0.806 381 E CB 2.072 31.926 29.700 0.257 0.000 1.246 381 E HN 0.118 nan 8.360 nan 0.000 0.443 382 P HA -0.217 nan 4.420 nan 0.000 0.216 382 P C 0.446 177.795 177.300 0.081 0.000 1.154 382 P CA 1.625 64.762 63.100 0.063 0.000 0.865 382 P CB 0.148 31.875 31.700 0.045 0.000 0.789 383 E N -0.805 119.454 120.200 0.097 0.000 2.333 383 E HA -0.059 4.290 4.350 -0.002 0.000 0.198 383 E C 1.743 178.538 176.600 0.324 0.000 1.007 383 E CA 1.100 57.602 56.400 0.169 0.000 0.845 383 E CB -0.704 28.994 29.700 -0.004 0.000 0.766 383 E HN 0.222 nan 8.360 nan 0.000 0.507 384 A N 0.363 123.296 122.820 0.188 0.000 2.307 384 A HA 0.183 4.502 4.320 -0.002 0.000 0.218 384 A C 0.532 178.126 177.584 0.017 0.000 1.228 384 A CA -0.243 51.805 52.037 0.019 0.000 0.857 384 A CB -0.445 18.414 19.000 -0.236 0.000 0.897 384 A HN 0.261 nan 8.150 nan 0.000 0.495 385 L N -1.676 119.581 121.223 0.058 0.000 3.739 385 L HA -0.324 4.015 4.340 -0.002 0.000 0.442 385 L C 1.269 178.141 176.870 0.003 0.000 1.241 385 L CA 0.421 55.280 54.840 0.032 0.000 0.819 385 L CB -2.284 39.799 42.059 0.040 0.000 1.679 385 L HN 0.895 nan 8.230 nan 0.000 0.889 386 G N -1.708 107.086 108.800 -0.010 0.000 2.179 386 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 386 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 386 G C 0.260 175.171 174.900 0.018 0.000 0.977 386 G CA 0.380 45.458 45.100 -0.038 0.000 0.641 386 G HN 0.527 nan 8.290 nan 0.000 0.533 387 N N -0.102 118.618 118.700 0.034 0.000 2.456 387 N HA 0.479 5.218 4.740 -0.002 0.000 0.296 387 N C -0.270 175.273 175.510 0.055 0.000 1.102 387 N CA -0.570 52.500 53.050 0.033 0.000 0.924 387 N CB 1.914 40.361 38.487 -0.066 0.000 1.186 387 N HN 0.243 nan 8.380 nan 0.000 0.492 388 L N 2.368 123.585 121.223 -0.010 0.000 2.278 388 L HA 0.272 4.610 4.340 -0.002 0.000 0.287 388 L C -0.672 176.000 176.870 -0.331 0.000 1.072 388 L CA -0.481 54.139 54.840 -0.368 0.000 0.819 388 L CB 0.567 42.319 42.059 -0.511 0.000 1.176 388 L HN 0.128 nan 8.230 nan 0.000 0.435 389 V N 5.218 124.897 119.914 -0.392 0.000 2.617 389 V HA 0.375 4.493 4.120 -0.002 0.000 0.298 389 V C -0.007 175.954 176.094 -0.222 0.000 1.048 389 V CA -0.652 61.426 62.300 -0.370 0.000 0.964 389 V CB 1.885 33.326 31.823 -0.638 0.000 1.004 389 V HN 0.736 nan 8.190 nan 0.000 0.466 390 E N 1.499 121.622 120.200 -0.128 0.000 2.244 390 E HA 0.636 4.985 4.350 -0.002 0.000 0.266 390 E C 0.207 176.844 176.600 0.061 0.000 0.914 390 E CA 0.025 56.403 56.400 -0.037 0.000 0.794 390 E CB 2.079 31.752 29.700 -0.045 0.000 1.210 390 E HN 1.064 nan 8.360 nan 0.000 0.414 391 G N 0.480 109.346 108.800 0.109 0.000 2.855 391 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.352 391 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.352 391 G C 0.012 175.115 174.900 0.338 0.000 1.415 391 G CA -0.432 44.774 45.100 0.176 0.000 0.871 391 G HN 0.373 nan 8.290 nan 0.000 0.543 392 L N -0.043 121.407 121.223 0.379 0.000 2.554 392 L HA 0.246 4.584 4.340 -0.002 0.000 0.225 392 L C 2.218 179.451 176.870 0.605 0.000 1.104 392 L CA 1.429 56.641 54.840 0.620 0.000 0.866 392 L CB -0.075 42.273 42.059 0.481 0.000 1.047 392 L HN 0.737 nan 8.230 nan 0.000 0.468 393 D N 0.243 120.875 120.400 0.386 0.000 2.133 393 D HA -0.326 4.312 4.640 -0.002 0.000 0.195 393 D C 2.078 178.516 176.300 0.230 0.000 0.997 393 D CA 1.497 55.663 54.000 0.276 0.000 0.840 393 D CB -0.061 40.851 40.800 0.187 0.000 0.947 393 D HN 0.290 nan 8.370 nan 0.000 0.452 394 F N -0.039 119.939 119.950 0.046 0.000 2.234 394 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 394 F C 2.133 177.953 175.800 0.033 0.000 1.087 394 F CA 1.409 59.370 58.000 -0.064 0.000 1.340 394 F CB -0.034 38.837 39.000 -0.214 0.000 1.031 394 F HN 0.155 nan 8.300 nan 0.000 0.500 395 H N 0.176 119.548 119.070 0.502 0.000 2.482 395 H HA 0.019 4.574 4.556 -0.002 0.000 0.286 395 H C 2.002 177.573 175.328 0.405 0.000 1.017 395 H CA 1.238 57.615 56.048 0.550 0.000 1.322 395 H CB -0.404 29.789 29.762 0.718 0.000 1.426 395 H HN 0.297 nan 8.280 nan 0.000 0.546 396 R N 0.446 121.083 120.500 0.229 0.000 2.377 396 R HA -0.095 4.243 4.340 -0.002 0.000 0.207 396 R C 1.658 177.844 176.300 -0.190 0.000 1.075 396 R CA 0.672 56.492 56.100 -0.466 0.000 1.035 396 R CB -0.928 28.817 30.300 -0.926 0.000 0.857 396 R HN 0.141 nan 8.270 nan 0.000 0.475 397 F N 0.503 120.307 119.950 -0.243 0.000 2.094 397 F HA 0.052 4.578 4.527 -0.002 0.000 0.291 397 F C 1.229 176.791 175.800 -0.397 0.000 1.109 397 F CA 0.906 58.658 58.000 -0.413 0.000 1.221 397 F CB -0.256 38.332 39.000 -0.687 0.000 1.014 397 F HN -0.081 nan 8.300 nan 0.000 0.473 398 Y N -1.696 118.553 120.300 -0.086 0.000 2.483 398 Y HA -0.159 4.390 4.550 -0.002 0.000 0.291 398 Y C 1.952 177.708 175.900 -0.239 0.000 1.143 398 Y CA 0.869 58.846 58.100 -0.205 0.000 1.289 398 Y CB -0.826 37.575 38.460 -0.098 0.000 0.983 398 Y HN 0.075 nan 8.280 nan 0.000 0.556 399 F N -0.356 119.567 119.950 -0.044 0.000 2.743 399 F HA 0.062 4.588 4.527 -0.003 0.000 0.297 399 F C 1.888 177.743 175.800 0.092 0.000 1.131 399 F CA 0.744 58.765 58.000 0.035 0.000 1.426 399 F CB 0.272 39.297 39.000 0.042 0.000 1.116 399 F HN 0.032 nan 8.300 nan 0.000 0.583 400 E N -1.142 119.037 120.200 -0.035 0.000 2.601 400 E HA 0.111 4.460 4.350 -0.002 0.000 0.219 400 E C -0.052 175.955 176.600 -0.987 0.000 0.964 400 E CA 0.142 56.493 56.400 -0.082 0.000 1.050 400 E CB 0.176 29.834 29.700 -0.070 0.000 1.068 400 E HN 0.257 nan 8.360 nan 0.000 0.496 401 N N 0.088 118.120 118.700 -1.113 0.000 2.307 401 N HA 0.150 4.889 4.740 -0.002 0.000 0.248 401 N C -1.038 173.930 175.510 -0.904 0.000 1.322 401 N CA -0.042 52.294 53.050 -1.190 0.000 0.861 401 N CB 1.341 39.110 38.487 -1.197 0.000 1.303 401 N HN -0.062 nan 8.380 nan 0.000 0.498 402 L N 0.219 120.917 121.223 -0.875 0.000 2.669 402 L HA 0.396 4.734 4.340 -0.002 0.000 0.273 402 L C -0.955 175.791 176.870 -0.206 0.000 1.441 402 L CA -0.278 54.307 54.840 -0.424 0.000 0.745 402 L CB -0.095 41.823 42.059 -0.235 0.000 1.044 402 L HN 0.182 nan 8.230 nan 0.000 0.523 403 W N -0.936 120.318 121.300 -0.076 0.000 3.058 403 W HA 0.266 4.925 4.660 -0.002 0.000 0.306 403 W C 1.460 177.959 176.519 -0.034 0.000 1.188 403 W CA 0.374 57.691 57.345 -0.046 0.000 1.651 403 W CB -0.812 28.630 29.460 -0.030 0.000 1.051 403 W HN 0.567 nan 8.180 nan 0.000 0.592 404 S N 2.110 117.882 115.700 0.119 0.000 3.361 404 S HA 0.019 4.488 4.470 -0.002 0.000 0.246 404 S C 1.047 175.680 174.600 0.054 0.000 1.237 404 S CA -0.126 58.118 58.200 0.073 0.000 1.240 404 S CB -1.087 62.122 63.200 0.014 0.000 1.154 404 S HN 0.446 nan 8.310 nan 0.000 0.461 405 R N -0.575 119.970 120.500 0.075 0.000 2.472 405 R HA 0.339 4.677 4.340 -0.002 0.000 0.279 405 R C 1.050 177.389 176.300 0.065 0.000 0.953 405 R CA -0.166 55.969 56.100 0.059 0.000 1.088 405 R CB -0.467 29.861 30.300 0.046 0.000 1.197 405 R HN 0.379 nan 8.270 nan 0.000 0.536 406 N N 1.367 120.107 118.700 0.067 0.000 2.207 406 N HA -0.110 4.629 4.740 -0.002 0.000 0.182 406 N C 1.506 177.046 175.510 0.050 0.000 1.020 406 N CA 1.304 54.388 53.050 0.056 0.000 0.858 406 N CB 0.113 38.630 38.487 0.051 0.000 0.991 406 N HN 0.141 nan 8.380 nan 0.000 0.427 407 S N -0.709 115.020 115.700 0.049 0.000 2.607 407 S HA 0.046 4.515 4.470 -0.002 0.000 0.224 407 S C 0.429 175.060 174.600 0.051 0.000 0.969 407 S CA 0.208 58.434 58.200 0.043 0.000 0.927 407 S CB -0.222 63.001 63.200 0.038 0.000 0.772 407 S HN 0.261 nan 8.310 nan 0.000 0.533 408 K N 1.977 122.414 120.400 0.062 0.000 2.762 408 K HA 0.342 4.661 4.320 -0.002 0.000 0.180 408 K C -3.063 173.593 176.600 0.092 0.000 1.067 408 K CA -2.233 54.104 56.287 0.084 0.000 0.973 408 K CB 0.852 33.405 32.500 0.088 0.000 1.290 408 K HN 0.055 nan 8.250 nan 0.000 0.604 409 P HA -0.111 nan 4.420 nan 0.000 0.261 409 P C -1.050 176.318 177.300 0.113 0.000 1.173 409 P CA 0.044 63.191 63.100 0.079 0.000 0.760 409 P CB 0.781 32.515 31.700 0.057 0.000 0.783 410 V N 3.924 123.908 119.914 0.115 0.000 2.656 410 V HA 0.443 4.562 4.120 -0.002 0.000 0.307 410 V C -0.573 175.622 176.094 0.170 0.000 1.051 410 V CA -0.405 61.980 62.300 0.142 0.000 0.893 410 V CB 1.934 33.819 31.823 0.104 0.000 0.999 410 V HN 0.571 nan 8.190 nan 0.000 0.426 411 H N 1.494 120.601 119.070 0.063 0.000 2.759 411 H HA 0.714 5.268 4.556 -0.002 0.000 0.354 411 H C -0.719 174.639 175.328 0.050 0.000 1.074 411 H CA -0.066 56.008 56.048 0.044 0.000 1.226 411 H CB 2.098 31.880 29.762 0.033 0.000 1.648 411 H HN 0.657 nan 8.280 nan 0.000 0.529 412 T N 4.187 118.438 114.554 -0.505 0.000 2.856 412 T HA 0.490 4.839 4.350 -0.002 0.000 0.283 412 T C -0.752 173.685 174.700 -0.437 0.000 1.008 412 T CA -0.625 61.280 62.100 -0.325 0.000 0.997 412 T CB 1.312 70.087 68.868 -0.155 0.000 0.992 412 T HN 0.649 nan 8.240 nan 0.000 0.454 413 T N 2.784 117.219 114.554 -0.198 0.000 2.861 413 T HA 0.569 4.918 4.350 -0.002 0.000 0.287 413 T C -0.395 174.279 174.700 -0.043 0.000 1.003 413 T CA -0.526 61.504 62.100 -0.117 0.000 0.977 413 T CB 0.870 69.723 68.868 -0.025 0.000 0.996 413 T HN 0.420 nan 8.240 nan 0.000 0.448 414 I N 3.839 124.372 120.570 -0.062 0.000 2.330 414 I HA 0.399 4.567 4.170 -0.002 0.000 0.289 414 I C -0.515 175.612 176.117 0.016 0.000 1.001 414 I CA -0.627 60.641 61.300 -0.054 0.000 1.193 414 I CB 0.890 38.737 38.000 -0.254 0.000 1.345 414 I HN 0.317 nan 8.210 nan 0.000 0.461 415 L N 5.783 127.067 121.223 0.101 0.000 2.331 415 L HA 0.418 4.756 4.340 -0.002 0.000 0.275 415 L C 0.662 177.612 176.870 0.134 0.000 1.022 415 L CA -0.836 54.060 54.840 0.092 0.000 0.812 415 L CB 1.174 43.283 42.059 0.084 0.000 1.257 415 L HN 0.629 nan 8.230 nan 0.000 0.435 416 N N 0.972 119.735 118.700 0.106 0.000 2.707 416 N HA -0.132 4.607 4.740 -0.002 0.000 0.253 416 N C -2.475 173.185 175.510 0.251 0.000 0.998 416 N CA -0.006 53.135 53.050 0.152 0.000 0.751 416 N CB -0.900 37.686 38.487 0.166 0.000 0.920 416 N HN 0.283 nan 8.380 nan 0.000 0.539 417 P HA 0.096 nan 4.420 nan 0.000 0.267 417 P C -0.736 176.614 177.300 0.084 0.000 1.200 417 P CA 0.718 63.918 63.100 0.165 0.000 0.772 417 P CB 0.411 32.128 31.700 0.028 0.000 0.855 418 H N 1.810 120.906 119.070 0.043 0.000 3.018 418 H HA 0.331 4.886 4.556 -0.002 0.000 0.334 418 H C -0.659 174.621 175.328 -0.080 0.000 0.983 418 H CA -0.472 55.547 56.048 -0.050 0.000 1.363 418 H CB 1.163 30.895 29.762 -0.050 0.000 1.668 418 H HN 0.217 nan 8.280 nan 0.000 0.513 419 I N 3.300 123.817 120.570 -0.087 0.000 2.525 419 I HA 0.179 4.348 4.170 -0.002 0.000 0.301 419 I C 0.192 176.186 176.117 -0.205 0.000 0.992 419 I CA -0.350 60.907 61.300 -0.072 0.000 1.162 419 I CB 1.134 39.090 38.000 -0.074 0.000 1.332 419 I HN 0.481 nan 8.210 nan 0.000 0.458 420 H N 6.239 125.357 119.070 0.080 0.000 2.727 420 H HA 0.487 5.042 4.556 -0.002 0.000 0.330 420 H C -0.958 174.414 175.328 0.072 0.000 0.986 420 H CA -0.559 55.536 56.048 0.078 0.000 1.251 420 H CB 1.602 31.419 29.762 0.092 0.000 1.493 420 H HN 0.326 nan 8.280 nan 0.000 0.515 421 L N 4.371 125.689 121.223 0.158 0.000 2.312 421 L HA 0.426 4.764 4.340 -0.002 0.000 0.281 421 L C 0.196 177.158 176.870 0.155 0.000 1.070 421 L CA -0.354 54.566 54.840 0.133 0.000 0.805 421 L CB 0.841 42.953 42.059 0.090 0.000 1.174 421 L HN 0.469 nan 8.230 nan 0.000 0.434 422 M N 3.257 122.960 119.600 0.172 0.000 1.956 422 M HA 0.483 4.961 4.480 -0.002 0.000 0.256 422 M C 0.129 176.526 176.300 0.162 0.000 0.869 422 M CA -0.341 55.051 55.300 0.154 0.000 0.886 422 M CB 1.695 34.389 32.600 0.156 0.000 1.739 422 M HN 0.782 nan 8.290 nan 0.000 0.381 423 G N 0.999 109.877 108.800 0.130 0.000 2.796 423 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.571 423 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.571 423 G C -0.307 174.676 174.900 0.139 0.000 1.370 423 G CA -0.443 44.727 45.100 0.117 0.000 0.856 423 G HN 0.681 nan 8.290 nan 0.000 0.538 424 D N 0.399 120.857 120.400 0.097 0.000 2.349 424 D HA 0.060 4.698 4.640 -0.002 0.000 0.215 424 D C 1.513 177.835 176.300 0.038 0.000 1.016 424 D CA 0.979 55.032 54.000 0.088 0.000 0.870 424 D CB 0.339 41.151 40.800 0.021 0.000 0.917 424 D HN 0.491 nan 8.370 nan 0.000 0.524 425 E N -0.034 120.178 120.200 0.021 0.000 2.583 425 E HA 0.080 4.428 4.350 -0.002 0.000 0.213 425 E C 0.160 176.833 176.600 0.121 0.000 0.989 425 E CA -0.008 56.284 56.400 -0.180 0.000 0.991 425 E CB 1.062 30.594 29.700 -0.280 0.000 1.040 425 E HN -0.052 nan 8.360 nan 0.000 0.481 426 S N 0.500 116.442 115.700 0.403 0.000 2.672 426 S HA 0.742 5.210 4.470 -0.002 0.000 0.291 426 S C -1.072 173.787 174.600 0.432 0.000 1.145 426 S CA -0.354 58.150 58.200 0.506 0.000 1.013 426 S CB 1.357 64.781 63.200 0.374 0.000 1.017 426 S HN 0.118 nan 8.310 nan 0.000 0.487 427 A N 2.466 125.533 122.820 0.411 0.000 2.515 427 A HA 0.882 5.201 4.320 -0.002 0.000 0.296 427 A C -0.908 176.850 177.584 0.290 0.000 1.094 427 A CA -0.750 51.412 52.037 0.209 0.000 0.718 427 A CB 1.505 20.413 19.000 -0.153 0.000 1.307 427 A HN 1.353 nan 8.150 nan 0.000 0.408 428 C N 1.854 121.311 119.300 0.263 0.000 2.446 428 C HA 0.780 5.238 4.460 -0.002 0.000 0.329 428 C C -1.061 174.109 174.990 0.300 0.000 1.166 428 C CA -0.434 58.758 59.018 0.290 0.000 1.341 428 C CB -0.506 27.387 27.740 0.254 0.000 1.970 428 C HN 0.874 nan 8.230 nan 0.000 0.452 429 I N 5.595 126.357 120.570 0.321 0.000 2.545 429 I HA 0.769 4.938 4.170 -0.002 0.000 0.292 429 I C -0.286 176.010 176.117 0.298 0.000 1.040 429 I CA -0.120 61.369 61.300 0.315 0.000 1.068 429 I CB 1.776 39.993 38.000 0.361 0.000 1.251 429 I HN 0.890 nan 8.210 nan 0.000 0.424 430 A N 7.029 130.011 122.820 0.271 0.000 2.356 430 A HA 0.813 5.131 4.320 -0.002 0.000 0.310 430 A C -1.604 176.098 177.584 0.196 0.000 1.075 430 A CA -0.332 51.776 52.037 0.118 0.000 0.746 430 A CB 0.995 20.045 19.000 0.083 0.000 1.221 430 A HN 0.777 nan 8.150 nan 0.000 0.443 431 Y N 0.432 120.775 120.300 0.072 0.000 2.689 431 Y HA 0.748 5.297 4.550 -0.002 0.000 0.333 431 Y C -1.121 174.802 175.900 0.040 0.000 1.208 431 Y CA -1.774 56.366 58.100 0.065 0.000 1.055 431 Y CB 0.807 39.304 38.460 0.060 0.000 1.304 431 Y HN 0.399 nan 8.280 nan 0.000 0.455 432 I N 2.703 123.398 120.570 0.208 0.000 2.353 432 I HA 0.413 4.582 4.170 -0.002 0.000 0.293 432 I C -0.161 176.104 176.117 0.247 0.000 0.992 432 I CA -0.467 60.903 61.300 0.117 0.000 1.268 432 I CB 1.426 39.480 38.000 0.090 0.000 1.387 432 I HN 0.747 nan 8.210 nan 0.000 0.478 433 R N 7.175 127.783 120.500 0.179 0.000 2.288 433 R HA 0.599 4.938 4.340 -0.002 0.000 0.326 433 R C -1.221 175.144 176.300 0.109 0.000 0.959 433 R CA -0.456 55.770 56.100 0.210 0.000 0.834 433 R CB 0.889 31.328 30.300 0.233 0.000 1.157 433 R HN 0.568 nan 8.270 nan 0.000 0.470 434 I N 3.834 124.455 120.570 0.085 0.000 2.354 434 I HA 0.265 4.433 4.170 -0.002 0.000 0.292 434 I C -0.318 175.835 176.117 0.060 0.000 0.989 434 I CA -0.652 60.690 61.300 0.070 0.000 1.188 434 I CB 2.256 40.294 38.000 0.063 0.000 1.342 434 I HN 0.568 nan 8.210 nan 0.000 0.457 435 T N 5.694 120.307 114.554 0.098 0.000 2.792 435 T HA 0.359 4.708 4.350 -0.002 0.000 0.280 435 T C -0.496 174.332 174.700 0.213 0.000 0.990 435 T CA -0.674 61.505 62.100 0.132 0.000 0.960 435 T CB 1.388 70.334 68.868 0.131 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.671 122.582 119.800 0.186 0.000 2.347 436 Q HA 0.558 4.896 4.340 -0.002 0.000 0.262 436 Q C -1.135 174.977 176.000 0.186 0.000 0.980 436 Q CA -0.843 55.038 55.803 0.131 0.000 0.867 436 Q CB 1.372 30.183 28.738 0.122 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N -0.046 120.278 120.300 0.041 0.000 2.638 437 Y HA 0.663 5.211 4.550 -0.002 0.000 0.339 437 Y C -1.037 174.879 175.900 0.026 0.000 1.084 437 Y CA -1.253 56.867 58.100 0.033 0.000 1.068 437 Y CB 1.023 39.497 38.460 0.024 0.000 1.294 437 Y HN 0.358 nan 8.280 nan 0.000 0.480 438 L N 0.038 121.331 121.223 0.116 0.000 2.664 438 L HA 0.368 4.707 4.340 -0.002 0.000 0.166 438 L C -0.029 176.911 176.870 0.117 0.000 1.824 438 L CA -0.186 54.670 54.840 0.027 0.000 3.021 438 L CB -0.031 42.055 42.059 0.046 0.000 2.992 438 L HN 0.948 nan 8.230 nan 0.000 0.755 439 D N -0.867 119.591 120.400 0.097 0.000 3.824 439 D HA -0.297 4.342 4.640 -0.002 0.000 0.275 439 D C 0.253 176.606 176.300 0.088 0.000 2.108 439 D CA 1.369 55.429 54.000 0.101 0.000 1.125 439 D CB -0.309 40.572 40.800 0.136 0.000 0.951 439 D HN 1.064 nan 8.370 nan 0.000 1.140 440 A N -0.770 122.105 122.820 0.092 0.000 2.791 440 A HA 0.277 4.595 4.320 -0.002 0.000 0.292 440 A C 1.544 179.150 177.584 0.037 0.000 1.487 440 A CA 1.929 54.010 52.037 0.074 0.000 0.760 440 A CB -2.085 16.979 19.000 0.107 0.000 1.031 440 A HN 2.315 nan 8.150 nan 0.000 0.503 441 G N -2.304 106.515 108.800 0.031 0.000 2.207 441 G HA2 0.361 4.320 3.960 -0.002 0.000 0.216 441 G HA3 0.361 4.320 3.960 -0.002 0.000 0.216 441 G C 1.130 176.036 174.900 0.010 0.000 1.053 441 G CA 0.756 45.866 45.100 0.017 0.000 0.764 441 G HN 2.784 nan 8.290 nan 0.000 0.495 442 G N -1.152 107.657 108.800 0.015 0.000 2.244 442 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.274 442 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.274 442 G C 0.543 175.438 174.900 -0.009 0.000 1.002 442 G CA 1.025 46.130 45.100 0.008 0.000 0.740 442 G HN 1.429 nan 8.290 nan 0.000 0.516 443 I N 0.299 120.857 120.570 -0.020 0.000 2.566 443 I HA 0.346 4.515 4.170 -0.002 0.000 0.303 443 I C -2.166 173.897 176.117 -0.089 0.000 0.983 443 I CA -2.721 58.553 61.300 -0.044 0.000 1.235 443 I CB 1.803 39.779 38.000 -0.040 0.000 1.386 443 I HN -0.197 nan 8.210 nan 0.000 0.494 444 P HA 0.343 nan 4.420 nan 0.000 0.282 444 P C -1.084 176.089 177.300 -0.212 0.000 1.262 444 P CA -0.237 62.775 63.100 -0.148 0.000 0.773 444 P CB 0.625 32.271 31.700 -0.089 0.000 0.879 445 R N 1.589 121.849 120.500 -0.399 0.000 2.837 445 R HA 0.707 5.045 4.340 -0.002 0.000 0.271 445 R C -0.733 175.319 176.300 -0.413 0.000 0.993 445 R CA -0.704 55.144 56.100 -0.420 0.000 0.931 445 R CB 2.132 32.125 30.300 -0.512 0.000 1.206 445 R HN 0.258 nan 8.270 nan 0.000 0.474 446 T N 0.741 115.198 114.554 -0.161 0.000 2.848 446 T HA 0.623 4.972 4.350 -0.002 0.000 0.285 446 T C -1.032 173.735 174.700 0.113 0.000 0.995 446 T CA -0.655 61.441 62.100 -0.007 0.000 0.970 446 T CB 1.821 70.693 68.868 0.007 0.000 0.976 446 T HN 0.655 nan 8.240 nan 0.000 0.441 447 A N 2.755 125.696 122.820 0.202 0.000 2.365 447 A HA 0.806 5.124 4.320 -0.002 0.000 0.318 447 A C -0.638 177.010 177.584 0.107 0.000 1.091 447 A CA -0.748 51.397 52.037 0.179 0.000 0.763 447 A CB 1.604 20.738 19.000 0.225 0.000 1.248 447 A HN 0.727 nan 8.150 nan 0.000 0.442 448 Q N 0.684 120.529 119.800 0.074 0.000 2.377 448 Q HA 0.702 5.041 4.340 -0.002 0.000 0.271 448 Q C -0.984 175.038 176.000 0.038 0.000 1.077 448 Q CA -0.483 55.352 55.803 0.054 0.000 0.820 448 Q CB 1.851 30.615 28.738 0.043 0.000 1.347 448 Q HN 1.080 nan 8.270 nan 0.000 0.444 449 S N 1.625 117.342 115.700 0.029 0.000 2.535 449 S HA 0.476 4.945 4.470 -0.002 0.000 0.272 449 S C -1.480 173.103 174.600 -0.029 0.000 1.149 449 S CA -1.023 57.181 58.200 0.007 0.000 0.888 449 S CB 1.644 64.854 63.200 0.016 0.000 1.110 449 S HN 0.581 nan 8.310 nan 0.000 0.463 450 E N 1.460 121.623 120.200 -0.062 0.000 2.200 450 E HA 0.527 4.875 4.350 -0.002 0.000 0.283 450 E C -0.540 175.945 176.600 -0.192 0.000 1.015 450 E CA -0.342 55.981 56.400 -0.129 0.000 0.819 450 E CB 0.950 30.578 29.700 -0.119 0.000 1.081 450 E HN 0.628 nan 8.360 nan 0.000 0.397 451 E N 1.516 121.488 120.200 -0.380 0.000 2.266 451 E HA 0.500 4.849 4.350 -0.002 0.000 0.268 451 E C -0.855 175.482 176.600 -0.439 0.000 0.879 451 E CA -0.887 55.257 56.400 -0.426 0.000 0.762 451 E CB 2.255 31.595 29.700 -0.600 0.000 1.199 451 E HN 0.263 nan 8.360 nan 0.000 0.422 452 T N 2.491 116.943 114.554 -0.170 0.000 2.841 452 T HA 0.421 4.769 4.350 -0.002 0.000 0.285 452 T C -0.608 174.104 174.700 0.021 0.000 0.991 452 T CA -0.863 61.206 62.100 -0.052 0.000 0.966 452 T CB 0.829 69.701 68.868 0.007 0.000 0.962 452 T HN 0.140 nan 8.240 nan 0.000 0.438 453 R N 2.378 122.914 120.500 0.061 0.000 2.480 453 R HA 0.576 4.915 4.340 -0.002 0.000 0.306 453 R C -1.243 175.015 176.300 -0.070 0.000 0.958 453 R CA -0.693 55.378 56.100 -0.048 0.000 0.861 453 R CB 2.022 32.287 30.300 -0.058 0.000 1.171 453 R HN 0.386 nan 8.270 nan 0.000 0.445 454 V N 3.708 123.549 119.914 -0.121 0.000 2.347 454 V HA 0.355 4.474 4.120 -0.002 0.000 0.280 454 V C -0.646 175.416 176.094 -0.053 0.000 1.021 454 V CA -0.784 61.533 62.300 0.028 0.000 0.847 454 V CB 0.918 32.829 31.823 0.147 0.000 0.990 454 V HN 0.593 nan 8.190 nan 0.000 0.444 455 W N 3.535 124.948 121.300 0.189 0.000 2.496 455 W HA 0.566 5.225 4.660 -0.002 0.000 0.327 455 W C 0.189 177.010 176.519 0.503 0.000 1.086 455 W CA -0.343 57.168 57.345 0.277 0.000 1.222 455 W CB 0.812 30.317 29.460 0.075 0.000 1.304 455 W HN 0.523 nan 8.180 nan 0.000 0.547 456 H N 2.734 122.220 119.070 0.693 0.000 2.689 456 H HA 0.372 4.927 4.556 -0.002 0.000 0.346 456 H C -0.746 174.756 175.328 0.290 0.000 1.037 456 H CA -1.214 55.109 56.048 0.460 0.000 1.234 456 H CB 1.381 31.283 29.762 0.234 0.000 1.572 456 H HN 0.350 nan 8.280 nan 0.000 0.524 457 R N 3.709 123.863 120.500 -0.577 0.000 2.248 457 R HA 0.154 4.492 4.340 -0.002 0.000 0.328 457 R C -0.640 175.278 176.300 -0.637 0.000 1.067 457 R CA -0.236 55.317 56.100 -0.912 0.000 0.924 457 R CB 0.077 29.586 30.300 -1.318 0.000 1.013 457 R HN 0.604 nan 8.270 nan 0.000 0.454 458 R N 3.797 124.090 120.500 -0.344 0.000 2.476 458 R HA 0.176 4.514 4.340 -0.002 0.000 0.305 458 R C -0.954 175.255 176.300 -0.151 0.000 0.965 458 R CA -0.373 55.620 56.100 -0.179 0.000 0.867 458 R CB 0.884 31.175 30.300 -0.015 0.000 1.176 458 R HN 0.777 nan 8.270 nan 0.000 0.447 459 D N 3.872 124.191 120.400 -0.136 0.000 2.686 459 D HA -0.225 4.414 4.640 -0.002 0.000 0.235 459 D C 0.784 177.009 176.300 -0.126 0.000 1.160 459 D CA 1.851 55.788 54.000 -0.106 0.000 0.645 459 D CB -0.876 39.886 40.800 -0.062 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.153 108.533 108.800 -0.190 0.000 2.527 460 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 460 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 460 G C 0.268 175.024 174.900 -0.240 0.000 1.177 460 G CA 0.545 45.530 45.100 -0.192 0.000 0.695 460 G HN 0.716 nan 8.290 nan 0.000 0.517 461 K N -0.169 120.120 120.400 -0.186 0.000 2.123 461 K HA 0.591 4.909 4.320 -0.002 0.000 0.259 461 K C -0.598 175.918 176.600 -0.141 0.000 0.960 461 K CA -1.132 55.076 56.287 -0.132 0.000 0.872 461 K CB 1.466 33.956 32.500 -0.016 0.000 1.079 461 K HN 0.213 nan 8.250 nan 0.000 0.440 462 W N 1.754 123.054 121.300 0.000 0.000 2.238 462 W HA 0.174 4.832 4.660 -0.003 0.000 0.321 462 W C 0.087 176.792 176.519 0.309 0.000 1.293 462 W CA -0.072 57.331 57.345 0.097 0.000 1.204 462 W CB 0.990 30.378 29.460 -0.120 0.000 1.167 462 W HN 0.412 nan 8.180 nan 0.000 0.553 463 Q N 2.869 123.080 119.800 0.685 0.000 2.372 463 Q HA 0.449 4.787 4.340 -0.002 0.000 0.273 463 Q C -0.716 175.482 176.000 0.329 0.000 1.078 463 Q CA -1.157 54.922 55.803 0.459 0.000 0.806 463 Q CB 2.702 31.574 28.738 0.223 0.000 1.332 463 Q HN 0.375 nan 8.270 nan 0.000 0.435 464 I N 1.859 122.374 120.570 -0.091 0.000 2.471 464 I HA -0.010 4.159 4.170 -0.002 0.000 0.286 464 I C 0.819 176.883 176.117 -0.087 0.000 1.079 464 I CA 0.102 61.180 61.300 -0.369 0.000 1.398 464 I CB 1.235 38.891 38.000 -0.573 0.000 1.403 464 I HN 0.482 nan 8.210 nan 0.000 0.530 465 V N 6.142 126.047 119.914 -0.016 0.000 3.431 465 V HA 0.095 4.214 4.120 -0.002 0.000 0.253 465 V C -0.296 175.855 176.094 0.095 0.000 1.184 465 V CA 0.673 63.002 62.300 0.049 0.000 1.104 465 V CB -0.093 31.771 31.823 0.070 0.000 0.799 465 V HN 0.883 nan 8.190 nan 0.000 0.462 466 H N -0.322 118.726 119.070 -0.037 0.000 3.094 466 H HA 0.476 5.030 4.556 -0.002 0.000 0.335 466 H C -1.467 173.903 175.328 0.070 0.000 1.254 466 H CA -1.010 55.016 56.048 -0.037 0.000 1.240 466 H CB 1.461 31.184 29.762 -0.064 0.000 1.936 466 H HN 0.120 nan 8.280 nan 0.000 0.536 467 F N 2.167 121.637 119.950 -0.799 0.000 2.619 467 F HA 0.541 5.067 4.527 -0.002 0.000 0.308 467 F C -1.836 173.667 175.800 -0.496 0.000 1.097 467 F CA -0.749 56.918 58.000 -0.556 0.000 0.953 467 F CB 1.639 40.486 39.000 -0.255 0.000 1.287 467 F HN 0.706 nan 8.300 nan 0.000 0.446 468 H N 2.939 121.954 119.070 -0.091 0.000 2.823 468 H HA 0.522 5.077 4.556 -0.002 0.000 0.332 468 H C -1.296 174.110 175.328 0.131 0.000 0.980 468 H CA -0.924 55.138 56.048 0.023 0.000 1.286 468 H CB 1.136 30.952 29.762 0.090 0.000 1.541 468 H HN 0.810 nan 8.280 nan 0.000 0.521 469 R N 3.414 124.193 120.500 0.464 0.000 2.562 469 R HA 0.414 4.753 4.340 -0.002 0.000 0.298 469 R C -1.303 175.124 176.300 0.212 0.000 0.961 469 R CA -0.655 55.605 56.100 0.266 0.000 0.881 469 R CB 1.945 32.411 30.300 0.278 0.000 1.159 469 R HN 0.593 nan 8.270 nan 0.000 0.450 470 S N 0.974 116.718 115.700 0.072 0.000 2.561 470 S HA 0.767 5.235 4.470 -0.002 0.000 0.303 470 S C -0.015 174.596 174.600 0.019 0.000 1.110 470 S CA -0.037 58.185 58.200 0.036 0.000 1.034 470 S CB 1.942 65.124 63.200 -0.030 0.000 1.010 470 S HN 0.990 nan 8.310 nan 0.000 0.482 471 G N 1.712 110.527 108.800 0.024 0.000 1.894 471 G HA2 0.426 4.384 3.960 -0.002 0.000 0.076 471 G HA3 0.426 4.384 3.960 -0.002 0.000 0.076 471 G C -0.332 174.581 174.900 0.022 0.000 0.954 471 G CA 0.035 45.147 45.100 0.020 0.000 1.214 471 G HN 1.714 nan 8.290 nan 0.000 0.409 472 A N -0.332 122.498 122.820 0.017 0.000 2.290 472 A HA 0.590 4.909 4.320 -0.002 0.000 0.223 472 A C -0.906 176.663 177.584 -0.025 0.000 2.814 472 A CA 1.169 53.209 52.037 0.005 0.000 1.762 472 A CB -0.796 18.208 19.000 0.008 0.000 0.323 472 A HN 0.508 nan 8.150 nan 0.000 0.708 473 P HA -0.010 nan 4.420 nan 0.000 0.207 473 P C 0.823 178.056 177.300 -0.112 0.000 0.938 473 P CA 2.117 65.176 63.100 -0.069 0.000 0.948 473 P CB 0.203 31.878 31.700 -0.043 0.000 0.643 474 S N -3.977 111.648 115.700 -0.125 0.000 4.663 474 S HA 0.408 4.877 4.470 -0.002 0.000 0.040 474 S C -0.571 173.892 174.600 -0.227 0.000 0.861 474 S CA 0.077 58.166 58.200 -0.186 0.000 0.888 474 S CB -1.724 61.385 63.200 -0.152 0.000 0.396 474 S HN 0.423 nan 8.310 nan 0.000 0.800 475 V N 0.000 119.806 119.914 -0.179 0.000 2.409 475 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556