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 1d00_1_D DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.588 177.584 0.007 0.000 1.274 334 A CA 0.000 52.040 52.037 0.005 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N -0.969 118.636 119.600 0.007 0.000 2.544 335 M HA 0.745 5.226 4.480 0.001 0.000 0.251 335 M C 2.113 178.419 176.300 0.011 0.000 1.189 335 M CA 1.938 57.244 55.300 0.008 0.000 1.218 335 M CB -1.507 31.097 32.600 0.007 0.000 1.259 335 M HN 1.383 nan 8.290 nan 0.000 0.495 336 A N 0.525 123.351 122.820 0.010 0.000 2.275 336 A HA 0.380 4.700 4.320 0.001 0.000 0.212 336 A C 1.681 179.273 177.584 0.012 0.000 1.201 336 A CA 1.511 53.556 52.037 0.012 0.000 0.843 336 A CB -1.590 17.417 19.000 0.011 0.000 0.873 336 A HN 0.789 nan 8.150 nan 0.000 0.492 337 D N 0.005 120.411 120.400 0.010 0.000 2.110 337 D HA 0.004 4.644 4.640 0.001 0.000 0.202 337 D C 1.845 178.152 176.300 0.012 0.000 0.975 337 D CA 1.376 55.380 54.000 0.008 0.000 0.839 337 D CB -0.463 40.340 40.800 0.005 0.000 0.996 337 D HN 0.249 nan 8.370 nan 0.000 0.464 338 L N 0.904 122.135 121.223 0.013 0.000 2.079 338 L HA 0.025 4.366 4.340 0.001 0.000 0.210 338 L C 2.811 179.694 176.870 0.021 0.000 1.081 338 L CA 2.926 57.776 54.840 0.016 0.000 0.752 338 L CB -0.737 41.331 42.059 0.015 0.000 0.896 338 L HN 0.451 nan 8.230 nan 0.000 0.433 339 E N -1.223 118.990 120.200 0.021 0.000 2.028 339 E HA -0.195 4.155 4.350 0.001 0.000 0.190 339 E C 2.192 178.810 176.600 0.030 0.000 0.984 339 E CA 1.914 58.330 56.400 0.027 0.000 0.800 339 E CB -1.328 28.387 29.700 0.026 0.000 0.758 339 E HN 0.647 nan 8.360 nan 0.000 0.448 340 Q N -0.188 119.627 119.800 0.026 0.000 2.156 340 Q HA -0.285 4.056 4.340 0.001 0.000 0.211 340 Q C 2.586 178.604 176.000 0.029 0.000 0.995 340 Q CA 4.187 60.006 55.803 0.027 0.000 0.877 340 Q CB -1.590 27.158 28.738 0.017 0.000 0.920 340 Q HN 0.947 nan 8.270 nan 0.000 0.416 341 K N -0.389 120.026 120.400 0.026 0.000 2.167 341 K HA 0.296 4.617 4.320 0.001 0.000 0.203 341 K C 2.383 179.008 176.600 0.042 0.000 1.052 341 K CA 1.097 57.402 56.287 0.030 0.000 0.956 341 K CB -0.614 31.901 32.500 0.025 0.000 0.735 341 K HN 0.515 nan 8.250 nan 0.000 0.451 342 V N 0.948 120.886 119.914 0.041 0.000 2.515 342 V HA -0.157 3.963 4.120 0.001 0.000 0.250 342 V C 2.374 178.503 176.094 0.058 0.000 1.058 342 V CA 1.310 63.638 62.300 0.047 0.000 1.064 342 V CB -0.347 31.500 31.823 0.040 0.000 0.675 342 V HN 0.427 nan 8.190 nan 0.000 0.461 343 L N 0.526 121.784 121.223 0.058 0.000 2.095 343 L HA -0.018 4.323 4.340 0.001 0.000 0.204 343 L C 2.905 179.826 176.870 0.085 0.000 1.080 343 L CA 2.248 57.131 54.840 0.071 0.000 0.759 343 L CB -1.213 40.888 42.059 0.069 0.000 0.914 343 L HN 0.441 nan 8.230 nan 0.000 0.439 344 E N -0.243 120.001 120.200 0.073 0.000 2.110 344 E HA -0.240 4.110 4.350 0.001 0.000 0.193 344 E C 2.079 178.739 176.600 0.100 0.000 0.988 344 E CA 1.898 58.344 56.400 0.076 0.000 0.804 344 E CB -0.826 28.901 29.700 0.044 0.000 0.745 344 E HN 0.534 nan 8.360 nan 0.000 0.458 345 M N -0.402 119.255 119.600 0.095 0.000 2.175 345 M HA -0.076 4.405 4.480 0.001 0.000 0.264 345 M C 2.485 178.861 176.300 0.126 0.000 1.063 345 M CA 1.867 57.235 55.300 0.113 0.000 1.119 345 M CB -0.064 32.590 32.600 0.090 0.000 1.377 345 M HN 0.475 nan 8.290 nan 0.000 0.415 346 E N 0.454 120.719 120.200 0.109 0.000 2.153 346 E HA -0.167 4.183 4.350 0.001 0.000 0.194 346 E C 1.830 178.509 176.600 0.132 0.000 0.988 346 E CA 1.216 57.681 56.400 0.108 0.000 0.811 346 E CB 0.133 29.887 29.700 0.090 0.000 0.746 346 E HN 0.493 nan 8.360 nan 0.000 0.466 347 A N 0.898 123.811 122.820 0.154 0.000 1.935 347 A HA 0.009 4.330 4.320 0.001 0.000 0.214 347 A C 1.337 179.084 177.584 0.272 0.000 1.178 347 A CA 0.566 52.729 52.037 0.209 0.000 0.640 347 A CB -0.413 18.731 19.000 0.240 0.000 0.825 347 A HN 0.348 nan 8.150 nan 0.000 0.447 348 S N 0.556 116.382 115.700 0.211 0.000 2.554 348 S HA 0.318 4.788 4.470 0.001 0.000 0.290 348 S C 0.269 174.945 174.600 0.125 0.000 1.309 348 S CA 0.360 58.651 58.200 0.151 0.000 1.047 348 S CB -0.057 63.184 63.200 0.068 0.000 0.828 348 S HN 0.984 nan 8.310 nan 0.000 0.509 349 T N -1.017 113.569 114.554 0.052 0.000 2.906 349 T HA 0.612 4.962 4.350 0.001 0.000 0.295 349 T C -0.924 173.693 174.700 -0.138 0.000 1.075 349 T CA -0.795 61.365 62.100 0.100 0.000 1.005 349 T CB 0.997 70.001 68.868 0.228 0.000 1.136 349 T HN 0.614 nan 8.240 nan 0.000 0.498 350 Y N 0.308 120.733 120.300 0.208 0.000 2.715 350 Y HA 0.286 4.837 4.550 0.001 0.000 0.255 350 Y C 0.549 176.548 175.900 0.165 0.000 1.139 350 Y CA -0.893 57.313 58.100 0.176 0.000 1.151 350 Y CB 0.566 39.038 38.460 0.019 0.000 1.201 350 Y HN 0.816 nan 8.280 nan 0.000 0.556 351 D N -2.052 118.510 120.400 0.271 0.000 2.620 351 D HA 0.242 4.882 4.640 0.001 0.000 0.260 351 D C 1.553 177.982 176.300 0.214 0.000 1.367 351 D CA 0.232 54.360 54.000 0.213 0.000 0.805 351 D CB 0.182 41.077 40.800 0.157 0.000 1.096 351 D HN 0.258 nan 8.370 nan 0.000 0.488 352 G N -0.263 108.718 108.800 0.300 0.000 2.189 352 G HA2 -0.267 3.693 3.960 0.001 0.000 0.267 352 G HA3 -0.267 3.693 3.960 0.001 0.000 0.267 352 G C 0.097 175.131 174.900 0.223 0.000 0.975 352 G CA 0.511 45.817 45.100 0.343 0.000 0.644 352 G HN 0.449 nan 8.290 nan 0.000 0.537 353 V N 0.703 120.693 119.914 0.126 0.000 2.398 353 V HA 0.748 4.869 4.120 0.001 0.000 0.286 353 V C -0.447 175.621 176.094 -0.042 0.000 1.026 353 V CA -0.689 61.623 62.300 0.020 0.000 0.868 353 V CB 1.515 33.357 31.823 0.032 0.000 0.982 353 V HN 0.365 nan 8.190 nan 0.000 0.443 354 F N 5.897 125.596 119.950 -0.419 0.000 2.561 354 F HA 0.710 5.237 4.527 0.001 0.000 0.313 354 F C -0.720 174.954 175.800 -0.211 0.000 1.126 354 F CA -0.941 56.763 58.000 -0.494 0.000 0.918 354 F CB 1.561 39.772 39.000 -1.315 0.000 1.199 354 F HN 0.329 nan 8.300 nan 0.000 0.444 355 I N 5.349 125.495 120.570 -0.706 0.000 2.410 355 I HA 0.169 4.339 4.170 0.001 0.000 0.286 355 I C -1.674 174.111 176.117 -0.554 0.000 1.009 355 I CA -0.637 60.421 61.300 -0.404 0.000 1.111 355 I CB 1.328 39.241 38.000 -0.144 0.000 1.262 355 I HN 0.603 nan 8.210 nan 0.000 0.443 356 W N 8.709 129.701 121.300 -0.514 0.000 2.294 356 W HA 0.382 5.043 4.660 0.001 0.000 0.314 356 W C -0.443 175.982 176.519 -0.157 0.000 1.044 356 W CA -1.479 55.664 57.345 -0.336 0.000 1.284 356 W CB 0.948 30.373 29.460 -0.059 0.000 1.231 356 W HN 0.315 nan 8.180 nan 0.000 0.419 357 K N 7.350 127.723 120.400 -0.045 0.000 2.262 357 K HA 0.369 4.689 4.320 0.001 0.000 0.282 357 K C -0.645 175.693 176.600 -0.437 0.000 1.066 357 K CA -0.362 55.662 56.287 -0.437 0.000 0.901 357 K CB 0.342 32.603 32.500 -0.399 0.000 1.089 357 K HN 0.558 nan 8.250 nan 0.000 0.476 358 I N 3.975 124.191 120.570 -0.590 0.000 2.307 358 I HA 0.099 4.269 4.170 0.001 0.000 0.287 358 I C -0.074 175.899 176.117 -0.241 0.000 1.054 358 I CA -0.349 60.678 61.300 -0.455 0.000 1.218 358 I CB 1.458 39.127 38.000 -0.552 0.000 1.398 358 I HN 0.579 nan 8.210 nan 0.000 0.475 359 S N 3.623 119.238 115.700 -0.142 0.000 2.707 359 S HA 0.176 4.647 4.470 0.001 0.000 0.276 359 S C 0.532 175.131 174.600 -0.002 0.000 1.179 359 S CA -0.336 57.822 58.200 -0.070 0.000 0.992 359 S CB 0.880 64.049 63.200 -0.053 0.000 1.030 359 S HN 0.755 nan 8.310 nan 0.000 0.554 360 D N -0.564 119.848 120.400 0.021 0.000 2.911 360 D HA -0.185 4.456 4.640 0.001 0.000 0.227 360 D C 0.365 176.688 176.300 0.038 0.000 1.164 360 D CA 0.319 54.334 54.000 0.026 0.000 0.782 360 D CB -1.133 39.670 40.800 0.005 0.000 1.094 360 D HN 0.463 nan 8.370 nan 0.000 0.425 361 F N 0.803 120.705 119.950 -0.080 0.000 2.063 361 F HA -0.298 4.229 4.527 0.000 0.000 0.298 361 F C 2.273 178.042 175.800 -0.051 0.000 1.105 361 F CA 2.923 60.874 58.000 -0.082 0.000 1.215 361 F CB -0.735 38.213 39.000 -0.087 0.000 0.972 361 F HN 0.150 nan 8.300 nan 0.000 0.483 362 A N 0.120 122.922 122.820 -0.031 0.000 1.948 362 A HA -0.260 4.060 4.320 0.001 0.000 0.220 362 A C 2.407 179.887 177.584 -0.172 0.000 1.177 362 A CA 1.981 53.945 52.037 -0.121 0.000 0.636 362 A CB -0.907 18.103 19.000 0.016 0.000 0.815 362 A HN 0.538 nan 8.150 nan 0.000 0.449 363 R N -0.196 120.235 120.500 -0.116 0.000 2.062 363 R HA -0.086 4.255 4.340 0.001 0.000 0.229 363 R C 2.041 178.261 176.300 -0.134 0.000 1.128 363 R CA 1.638 57.681 56.100 -0.097 0.000 0.960 363 R CB -0.234 30.035 30.300 -0.053 0.000 0.855 363 R HN 0.512 nan 8.270 nan 0.000 0.432 364 K N -0.106 120.194 120.400 -0.167 0.000 2.148 364 K HA -0.097 4.224 4.320 0.001 0.000 0.204 364 K C 2.265 178.721 176.600 -0.240 0.000 1.050 364 K CA 0.785 56.970 56.287 -0.170 0.000 0.942 364 K CB -0.113 32.297 32.500 -0.150 0.000 0.724 364 K HN 0.052 nan 8.250 nan 0.000 0.446 365 R N 1.012 121.268 120.500 -0.407 0.000 2.115 365 R HA -0.084 4.257 4.340 0.001 0.000 0.230 365 R C 2.135 178.303 176.300 -0.220 0.000 1.111 365 R CA 1.191 57.038 56.100 -0.421 0.000 0.976 365 R CB 0.039 29.904 30.300 -0.726 0.000 0.870 365 R HN 0.208 nan 8.270 nan 0.000 0.445 366 Q N 0.958 120.650 119.800 -0.180 0.000 2.123 366 Q HA -0.107 4.234 4.340 0.001 0.000 0.199 366 Q C 1.502 177.457 176.000 -0.076 0.000 0.966 366 Q CA 1.433 57.173 55.803 -0.104 0.000 0.845 366 Q CB 0.101 28.789 28.738 -0.083 0.000 0.907 366 Q HN 0.446 nan 8.270 nan 0.000 0.439 367 E N -0.330 119.821 120.200 -0.082 0.000 2.204 367 E HA -0.102 4.249 4.350 0.001 0.000 0.194 367 E C 1.722 178.293 176.600 -0.048 0.000 0.989 367 E CA 0.728 57.094 56.400 -0.057 0.000 0.824 367 E CB 0.042 29.708 29.700 -0.056 0.000 0.756 367 E HN 0.331 nan 8.360 nan 0.000 0.477 368 A N 0.886 123.670 122.820 -0.060 0.000 1.855 368 A HA -0.084 4.236 4.320 0.001 0.000 0.213 368 A C 2.489 180.067 177.584 -0.010 0.000 1.195 368 A CA 0.736 52.755 52.037 -0.030 0.000 0.610 368 A CB -0.616 18.364 19.000 -0.033 0.000 0.837 368 A HN 0.094 nan 8.150 nan 0.000 0.444 369 V N 0.193 120.092 119.914 -0.026 0.000 2.282 369 V HA -0.289 3.832 4.120 0.001 0.000 0.249 369 V C 2.943 179.033 176.094 -0.007 0.000 1.057 369 V CA 2.085 64.378 62.300 -0.012 0.000 1.032 369 V CB -1.151 30.657 31.823 -0.025 0.000 0.645 369 V HN 0.596 nan 8.190 nan 0.000 0.447 370 A N -0.854 121.957 122.820 -0.016 0.000 2.168 370 A HA 0.272 4.592 4.320 0.001 0.000 0.215 370 A C 2.106 179.687 177.584 -0.005 0.000 1.152 370 A CA 1.295 53.326 52.037 -0.011 0.000 0.716 370 A CB -0.684 18.305 19.000 -0.017 0.000 0.794 370 A HN 1.303 nan 8.150 nan 0.000 0.465 371 G N -0.990 107.809 108.800 -0.002 0.000 2.184 371 G HA2 -0.331 3.629 3.960 0.001 0.000 0.264 371 G HA3 -0.331 3.629 3.960 0.001 0.000 0.264 371 G C 1.113 176.012 174.900 -0.002 0.000 0.975 371 G CA 0.761 45.864 45.100 0.006 0.000 0.642 371 G HN 0.562 nan 8.290 nan 0.000 0.536 372 R N -0.392 120.102 120.500 -0.010 0.000 2.073 372 R HA 0.229 4.570 4.340 0.001 0.000 0.229 372 R C 0.979 177.267 176.300 -0.019 0.000 1.120 372 R CA 1.353 57.445 56.100 -0.013 0.000 0.967 372 R CB 0.090 30.381 30.300 -0.016 0.000 0.862 372 R HN 0.500 nan 8.270 nan 0.000 0.436 373 I N 1.048 121.601 120.570 -0.029 0.000 2.623 373 I HA 0.189 4.359 4.170 0.001 0.000 0.275 373 I C -2.146 173.934 176.117 -0.062 0.000 1.108 373 I CA -1.848 59.424 61.300 -0.046 0.000 1.120 373 I CB 2.212 40.184 38.000 -0.047 0.000 1.249 373 I HN -0.178 nan 8.210 nan 0.000 0.500 374 P HA -0.047 nan 4.420 nan 0.000 0.217 374 P C 0.348 177.525 177.300 -0.205 0.000 1.150 374 P CA 0.869 63.950 63.100 -0.032 0.000 0.832 374 P CB 0.444 32.172 31.700 0.047 0.000 0.787 375 A N -1.354 121.221 122.820 -0.408 0.000 2.527 375 A HA 0.749 5.070 4.320 0.001 0.000 0.293 375 A C -1.208 176.127 177.584 -0.416 0.000 1.117 375 A CA -0.622 51.014 52.037 -0.669 0.000 0.723 375 A CB 1.080 19.228 19.000 -1.420 0.000 1.313 375 A HN -0.102 nan 8.150 nan 0.000 0.411 376 I N -0.148 120.223 120.570 -0.332 0.000 2.769 376 I HA 0.468 4.638 4.170 0.001 0.000 0.298 376 I C -1.345 174.713 176.117 -0.098 0.000 1.128 376 I CA -0.309 60.925 61.300 -0.110 0.000 1.031 376 I CB 2.204 40.276 38.000 0.120 0.000 1.235 376 I HN 0.594 nan 8.210 nan 0.000 0.423 377 F N 2.132 122.128 119.950 0.077 0.000 2.432 377 F HA 0.473 5.001 4.527 0.001 0.000 0.329 377 F C 0.880 176.590 175.800 -0.151 0.000 1.076 377 F CA -0.374 57.593 58.000 -0.054 0.000 1.018 377 F CB 1.975 40.904 39.000 -0.118 0.000 1.201 377 F HN 0.484 nan 8.300 nan 0.000 0.489 378 S N 1.674 117.127 115.700 -0.412 0.000 2.713 378 S HA 0.683 5.154 4.470 0.001 0.000 0.283 378 S C -2.778 171.567 174.600 -0.426 0.000 1.161 378 S CA -1.495 56.104 58.200 -1.002 0.000 0.999 378 S CB 1.450 63.506 63.200 -1.907 0.000 1.039 378 S HN 0.235 nan 8.310 nan 0.000 0.548 379 P HA 0.402 nan 4.420 nan 0.000 0.273 379 P C -0.931 176.171 177.300 -0.330 0.000 1.250 379 P CA -0.398 62.623 63.100 -0.132 0.000 0.793 379 P CB 0.242 31.996 31.700 0.090 0.000 1.011 380 A N 1.165 123.806 122.820 -0.298 0.000 2.302 380 A HA 0.697 5.018 4.320 0.001 0.000 0.285 380 A C -0.562 176.763 177.584 -0.433 0.000 1.105 380 A CA -0.115 51.633 52.037 -0.482 0.000 0.816 380 A CB -0.398 18.332 19.000 -0.450 0.000 1.067 380 A HN 0.547 nan 8.150 nan 0.000 0.489 381 F N -0.939 118.555 119.950 -0.760 0.000 2.645 381 F HA 0.814 5.341 4.527 0.001 0.000 0.310 381 F C -1.669 173.789 175.800 -0.571 0.000 1.102 381 F CA -1.369 56.310 58.000 -0.534 0.000 0.952 381 F CB 1.032 39.722 39.000 -0.515 0.000 1.326 381 F HN 0.459 nan 8.300 nan 0.000 0.456 382 Y N -0.352 119.840 120.300 -0.180 0.000 2.562 382 Y HA 0.465 5.015 4.550 0.001 0.000 0.343 382 Y C 1.415 177.405 175.900 0.150 0.000 1.025 382 Y CA -0.649 57.401 58.100 -0.082 0.000 1.082 382 Y CB 1.940 40.356 38.460 -0.073 0.000 1.264 382 Y HN 0.802 nan 8.280 nan 0.000 0.478 383 T N -2.990 111.779 114.554 0.358 0.000 2.985 383 T HA 0.146 4.496 4.350 0.001 0.000 0.266 383 T C 0.433 175.307 174.700 0.289 0.000 1.076 383 T CA 0.953 63.259 62.100 0.344 0.000 1.135 383 T CB -0.260 68.845 68.868 0.394 0.000 0.890 383 T HN 0.586 nan 8.240 nan 0.000 0.480 384 S N -0.923 114.955 115.700 0.298 0.000 2.656 384 S HA 0.619 5.089 4.470 0.001 0.000 0.273 384 S C 0.348 175.079 174.600 0.218 0.000 1.168 384 S CA -0.964 57.371 58.200 0.225 0.000 0.817 384 S CB 2.087 65.381 63.200 0.156 0.000 1.146 384 S HN 0.035 nan 8.310 nan 0.000 0.475 385 R N 0.176 120.686 120.500 0.017 0.000 2.133 385 R HA -0.033 4.307 4.340 0.001 0.000 0.247 385 R C 0.266 176.236 176.300 -0.551 0.000 1.151 385 R CA 2.043 57.907 56.100 -0.393 0.000 0.971 385 R CB -0.800 29.094 30.300 -0.677 0.000 0.866 385 R HN 0.791 nan 8.270 nan 0.000 0.447 386 Y N -1.262 119.057 120.300 0.032 0.000 2.699 386 Y HA 0.442 4.993 4.550 0.001 0.000 0.282 386 Y C 0.922 176.853 175.900 0.051 0.000 1.058 386 Y CA -0.336 57.779 58.100 0.024 0.000 1.194 386 Y CB 0.697 39.148 38.460 -0.015 0.000 1.193 386 Y HN 0.121 nan 8.280 nan 0.000 0.562 387 G N -0.764 108.161 108.800 0.208 0.000 2.630 387 G HA2 0.197 4.157 3.960 0.001 0.000 0.223 387 G HA3 0.197 4.157 3.960 0.001 0.000 0.223 387 G C -0.968 174.007 174.900 0.125 0.000 1.434 387 G CA -0.543 44.619 45.100 0.103 0.000 1.057 387 G HN 0.150 nan 8.290 nan 0.000 0.570 388 Y N 0.035 120.450 120.300 0.192 0.000 2.480 388 Y HA 0.297 4.847 4.550 0.001 0.000 0.338 388 Y C 0.941 176.816 175.900 -0.042 0.000 1.220 388 Y CA 0.301 58.479 58.100 0.129 0.000 1.430 388 Y CB 0.813 39.369 38.460 0.161 0.000 1.311 388 Y HN 0.229 nan 8.280 nan 0.000 0.575 389 K N 3.952 124.327 120.400 -0.042 0.000 2.185 389 K HA 0.653 4.973 4.320 0.001 0.000 0.269 389 K C -1.313 174.912 176.600 -0.625 0.000 0.987 389 K CA -0.378 55.543 56.287 -0.609 0.000 0.865 389 K CB 0.577 32.813 32.500 -0.440 0.000 1.090 389 K HN 0.766 nan 8.250 nan 0.000 0.450 390 M N 2.988 121.992 119.600 -0.994 0.000 2.622 390 M HA 0.441 4.922 4.480 0.001 0.000 0.276 390 M C -0.989 174.608 176.300 -1.172 0.000 1.265 390 M CA -0.918 53.733 55.300 -1.082 0.000 0.850 390 M CB 2.029 33.913 32.600 -1.195 0.000 1.720 390 M HN 0.901 nan 8.290 nan 0.000 0.465 391 C N -0.530 118.253 119.300 -0.861 0.000 3.336 391 C HA 0.907 5.368 4.460 0.001 0.000 0.339 391 C C -1.551 173.256 174.990 -0.305 0.000 1.468 391 C CA -1.038 57.650 59.018 -0.551 0.000 1.287 391 C CB 0.909 28.380 27.740 -0.450 0.000 1.682 391 C HN 0.953 nan 8.230 nan 0.000 0.451 392 L N 0.837 121.956 121.223 -0.174 0.000 2.301 392 L HA 0.775 5.115 4.340 0.001 0.000 0.264 392 L C -0.169 176.722 176.870 0.035 0.000 1.016 392 L CA -0.650 54.198 54.840 0.013 0.000 0.821 392 L CB 1.565 43.712 42.059 0.147 0.000 1.346 392 L HN 0.855 nan 8.230 nan 0.000 0.429 393 R N 1.517 122.130 120.500 0.188 0.000 2.574 393 R HA 0.661 5.001 4.340 0.001 0.000 0.288 393 R C -1.820 174.668 176.300 0.312 0.000 1.004 393 R CA -0.499 55.660 56.100 0.097 0.000 0.895 393 R CB 2.367 32.587 30.300 -0.134 0.000 1.191 393 R HN 0.682 nan 8.270 nan 0.000 0.444 394 I N 3.303 124.030 120.570 0.261 0.000 2.608 394 I HA 0.411 4.582 4.170 0.001 0.000 0.295 394 I C -1.603 174.593 176.117 0.132 0.000 1.049 394 I CA -0.989 60.492 61.300 0.303 0.000 1.063 394 I CB 1.644 39.806 38.000 0.270 0.000 1.248 394 I HN 0.680 nan 8.210 nan 0.000 0.424 395 Y N 7.107 127.505 120.300 0.164 0.000 2.478 395 Y HA 0.341 4.891 4.550 0.001 0.000 0.329 395 Y C 0.837 176.790 175.900 0.088 0.000 0.967 395 Y CA -0.659 57.505 58.100 0.108 0.000 1.255 395 Y CB 1.335 39.885 38.460 0.149 0.000 1.103 395 Y HN 0.495 nan 8.280 nan 0.000 0.497 396 L N 1.609 122.913 121.223 0.136 0.000 2.349 396 L HA -0.198 4.143 4.340 0.001 0.000 0.220 396 L C 1.165 178.086 176.870 0.085 0.000 1.130 396 L CA 1.379 56.266 54.840 0.078 0.000 0.791 396 L CB -0.053 41.970 42.059 -0.061 0.000 0.918 396 L HN 0.584 nan 8.230 nan 0.000 0.444 397 N N -0.159 118.611 118.700 0.117 0.000 2.291 397 N HA 0.264 5.005 4.740 0.001 0.000 0.244 397 N C 0.021 175.610 175.510 0.132 0.000 1.216 397 N CA 0.589 53.697 53.050 0.098 0.000 0.879 397 N CB 0.786 39.307 38.487 0.057 0.000 1.167 397 N HN 0.227 nan 8.380 nan 0.000 0.515 398 G N 0.635 109.546 108.800 0.185 0.000 2.730 398 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 398 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 398 G C -1.360 173.565 174.900 0.042 0.000 1.343 398 G CA -0.369 44.816 45.100 0.141 0.000 0.826 398 G HN 0.441 nan 8.290 nan 0.000 0.582 399 D N -0.723 119.620 120.400 -0.094 0.000 2.661 399 D HA 0.729 5.369 4.640 0.001 0.000 0.228 399 D C 1.140 177.369 176.300 -0.119 0.000 1.183 399 D CA 1.543 55.360 54.000 -0.305 0.000 0.844 399 D CB 1.325 41.600 40.800 -0.874 0.000 1.555 399 D HN 1.964 nan 8.370 nan 0.000 0.453 400 G N 1.437 110.172 108.800 -0.109 0.000 2.684 400 G HA2 -0.421 3.539 3.960 0.001 0.000 0.332 400 G HA3 -0.421 3.539 3.960 0.001 0.000 0.332 400 G C 1.323 176.203 174.900 -0.033 0.000 1.306 400 G CA 1.928 46.996 45.100 -0.053 0.000 1.002 400 G HN 1.170 nan 8.290 nan 0.000 0.545 401 T N -1.466 113.068 114.554 -0.033 0.000 2.918 401 T HA 0.157 4.508 4.350 0.001 0.000 0.271 401 T C 2.092 176.751 174.700 -0.069 0.000 1.104 401 T CA 1.887 63.958 62.100 -0.047 0.000 1.114 401 T CB -0.355 68.476 68.868 -0.061 0.000 0.855 401 T HN 1.750 nan 8.240 nan 0.000 0.518 402 G N 0.344 109.109 108.800 -0.059 0.000 3.159 402 G HA2 0.426 4.386 3.960 0.001 0.000 0.232 402 G HA3 0.426 4.386 3.960 0.001 0.000 0.232 402 G C 0.685 175.625 174.900 0.067 0.000 1.116 402 G CA -0.242 44.840 45.100 -0.029 0.000 0.767 402 G HN 0.881 nan 8.290 nan 0.000 0.547 403 R N 0.621 121.139 120.500 0.030 0.000 2.486 403 R HA 0.432 4.773 4.340 0.001 0.000 0.303 403 R C 1.641 177.979 176.300 0.063 0.000 0.958 403 R CA 0.681 56.804 56.100 0.039 0.000 1.077 403 R CB -1.132 29.176 30.300 0.014 0.000 0.921 403 R HN 1.512 nan 8.270 nan 0.000 0.406 404 G N 0.937 109.780 108.800 0.071 0.000 2.189 404 G HA2 -0.346 3.615 3.960 0.001 0.000 0.267 404 G HA3 -0.346 3.615 3.960 0.001 0.000 0.267 404 G C 1.090 176.032 174.900 0.070 0.000 0.975 404 G CA 1.816 46.953 45.100 0.061 0.000 0.644 404 G HN 2.007 nan 8.290 nan 0.000 0.537 405 T N -4.820 109.805 114.554 0.119 0.000 2.966 405 T HA 0.375 4.726 4.350 0.001 0.000 0.254 405 T C 0.598 175.339 174.700 0.069 0.000 0.961 405 T CA 0.723 62.898 62.100 0.124 0.000 0.915 405 T CB 0.550 69.555 68.868 0.228 0.000 1.186 405 T HN 0.599 nan 8.240 nan 0.000 0.505 406 H N -0.140 118.950 119.070 0.034 0.000 2.894 406 H HA 0.505 5.062 4.556 0.001 0.000 0.368 406 H C -1.247 174.127 175.328 0.078 0.000 1.181 406 H CA -1.030 55.044 56.048 0.043 0.000 1.146 406 H CB 2.695 32.478 29.762 0.034 0.000 1.839 406 H HN 0.100 nan 8.280 nan 0.000 0.557 407 L N 1.724 123.082 121.223 0.226 0.000 2.290 407 L HA 0.245 4.586 4.340 0.001 0.000 0.284 407 L C -0.553 176.470 176.870 0.255 0.000 1.078 407 L CA -0.137 54.839 54.840 0.226 0.000 0.815 407 L CB 0.450 42.644 42.059 0.226 0.000 1.162 407 L HN 0.430 nan 8.230 nan 0.000 0.435 408 S N 6.663 122.495 115.700 0.219 0.000 2.451 408 S HA 0.551 5.021 4.470 0.001 0.000 0.301 408 S C -0.593 174.021 174.600 0.024 0.000 1.116 408 S CA -0.541 57.704 58.200 0.075 0.000 1.093 408 S CB 1.578 64.839 63.200 0.102 0.000 1.017 408 S HN 0.610 nan 8.310 nan 0.000 0.482 409 L N 4.149 125.178 121.223 -0.323 0.000 2.385 409 L HA 0.708 5.048 4.340 0.001 0.000 0.273 409 L C -1.904 174.701 176.870 -0.442 0.000 0.990 409 L CA -0.692 53.990 54.840 -0.262 0.000 0.821 409 L CB 0.879 42.619 42.059 -0.532 0.000 1.279 409 L HN 0.585 nan 8.230 nan 0.000 0.412 410 F N 3.319 123.365 119.950 0.160 0.000 2.593 410 F HA 0.457 4.985 4.527 0.001 0.000 0.320 410 F C -0.456 175.510 175.800 0.276 0.000 1.060 410 F CA -0.653 57.472 58.000 0.210 0.000 0.940 410 F CB 1.692 40.793 39.000 0.169 0.000 1.268 410 F HN 0.237 nan 8.300 nan 0.000 0.475 411 F N 1.672 121.851 119.950 0.382 0.000 2.397 411 F HA 0.769 5.296 4.527 0.001 0.000 0.331 411 F C -0.958 174.919 175.800 0.128 0.000 1.090 411 F CA -1.048 57.116 58.000 0.274 0.000 1.065 411 F CB 1.156 40.414 39.000 0.429 0.000 1.184 411 F HN 0.120 nan 8.300 nan 0.000 0.499 412 V N 6.178 125.628 119.914 -0.774 0.000 2.525 412 V HA 0.319 4.440 4.120 0.001 0.000 0.299 412 V C -0.797 174.728 176.094 -0.949 0.000 1.034 412 V CA -0.972 60.942 62.300 -0.645 0.000 0.863 412 V CB 1.410 33.043 31.823 -0.316 0.000 0.999 412 V HN 0.604 nan 8.190 nan 0.000 0.423 413 V N 6.481 125.971 119.914 -0.706 0.000 2.432 413 V HA 0.419 4.539 4.120 0.001 0.000 0.271 413 V C 0.255 176.124 176.094 -0.374 0.000 1.046 413 V CA 0.052 62.023 62.300 -0.549 0.000 0.945 413 V CB 1.145 32.782 31.823 -0.310 0.000 0.992 413 V HN 0.808 nan 8.190 nan 0.000 0.471 414 M N 3.901 123.294 119.600 -0.346 0.000 2.644 414 M HA 0.460 4.941 4.480 0.001 0.000 0.316 414 M C 0.018 176.227 176.300 -0.153 0.000 1.200 414 M CA -0.709 54.421 55.300 -0.282 0.000 0.944 414 M CB 1.743 34.128 32.600 -0.358 0.000 1.691 414 M HN 0.458 nan 8.290 nan 0.000 0.471 415 K N 1.281 121.595 120.400 -0.143 0.000 2.402 415 K HA 0.272 4.592 4.320 0.001 0.000 0.285 415 K C -0.207 176.379 176.600 -0.023 0.000 1.054 415 K CA -0.082 56.156 56.287 -0.081 0.000 1.001 415 K CB 0.229 32.669 32.500 -0.100 0.000 0.946 415 K HN 0.830 nan 8.250 nan 0.000 0.473 416 G N 3.791 112.634 108.800 0.072 0.000 2.437 416 G HA2 0.253 4.214 3.960 0.001 0.000 0.319 416 G HA3 0.253 4.214 3.960 0.001 0.000 0.319 416 G C -1.603 173.376 174.900 0.131 0.000 1.158 416 G CA -1.321 43.856 45.100 0.128 0.000 0.899 416 G HN 0.566 nan 8.290 nan 0.000 0.502 417 P HA -0.031 nan 4.420 nan 0.000 0.229 417 P C 0.345 177.716 177.300 0.118 0.000 1.160 417 P CA 0.671 63.842 63.100 0.118 0.000 0.777 417 P CB 0.511 32.289 31.700 0.130 0.000 0.814 418 N N -0.108 118.683 118.700 0.150 0.000 2.235 418 N HA 0.019 4.759 4.740 0.001 0.000 0.231 418 N C 0.542 176.136 175.510 0.141 0.000 1.177 418 N CA -0.139 52.985 53.050 0.123 0.000 0.874 418 N CB 0.159 38.727 38.487 0.135 0.000 1.097 418 N HN -0.017 nan 8.380 nan 0.000 0.518 419 D N 1.816 122.339 120.400 0.206 0.000 2.158 419 D HA -0.131 4.509 4.640 0.001 0.000 0.197 419 D C 1.822 178.344 176.300 0.369 0.000 0.995 419 D CA 0.829 55.056 54.000 0.378 0.000 0.846 419 D CB 0.018 41.006 40.800 0.312 0.000 0.941 419 D HN 0.282 nan 8.370 nan 0.000 0.456 420 A N 0.095 123.029 122.820 0.190 0.000 2.125 420 A HA -0.089 4.231 4.320 0.001 0.000 0.219 420 A C 2.104 179.771 177.584 0.138 0.000 1.156 420 A CA 0.785 52.912 52.037 0.150 0.000 0.671 420 A CB -0.453 18.592 19.000 0.076 0.000 0.794 420 A HN 0.275 nan 8.150 nan 0.000 0.459 421 L N -0.978 120.307 121.223 0.104 0.000 2.607 421 L HA 0.204 4.545 4.340 0.001 0.000 0.228 421 L C -0.411 176.456 176.870 -0.004 0.000 1.123 421 L CA -0.438 54.426 54.840 0.040 0.000 0.890 421 L CB -0.024 42.036 42.059 0.002 0.000 1.103 421 L HN 0.171 nan 8.230 nan 0.000 0.468 422 L N 0.009 121.229 121.223 -0.005 0.000 2.358 422 L HA 0.551 4.891 4.340 0.001 0.000 0.268 422 L C 0.796 177.527 176.870 -0.231 0.000 1.032 422 L CA -0.186 54.507 54.840 -0.245 0.000 0.805 422 L CB 0.558 42.239 42.059 -0.630 0.000 1.253 422 L HN -0.028 nan 8.230 nan 0.000 0.452 423 R N 0.231 120.563 120.500 -0.281 0.000 2.357 423 R HA 0.550 4.890 4.340 0.001 0.000 0.296 423 R C -1.440 174.669 176.300 -0.319 0.000 1.052 423 R CA -0.329 55.684 56.100 -0.144 0.000 0.988 423 R CB -0.113 30.156 30.300 -0.053 0.000 1.025 423 R HN 0.631 nan 8.270 nan 0.000 0.469 424 W N 2.105 123.516 121.300 0.185 0.000 2.936 424 W HA 0.568 5.228 4.660 0.001 0.000 0.338 424 W C -1.555 175.048 176.519 0.139 0.000 1.121 424 W CA -1.725 55.742 57.345 0.202 0.000 1.209 424 W CB 1.636 31.207 29.460 0.185 0.000 1.420 424 W HN 0.679 nan 8.180 nan 0.000 0.516 425 P HA 0.153 nan 4.420 nan 0.000 0.274 425 P C -0.986 176.525 177.300 0.351 0.000 1.256 425 P CA -0.339 63.071 63.100 0.516 0.000 0.795 425 P CB 0.828 32.758 31.700 0.383 0.000 1.038 426 F N 1.885 122.015 119.950 0.300 0.000 2.543 426 F HA 0.136 4.664 4.527 0.001 0.000 0.375 426 F C 0.718 176.480 175.800 -0.063 0.000 1.075 426 F CA 0.113 58.081 58.000 -0.054 0.000 1.225 426 F CB 0.045 39.126 39.000 0.135 0.000 1.099 426 F HN 0.273 nan 8.300 nan 0.000 0.561 427 N N 4.093 122.372 118.700 -0.702 0.000 2.588 427 N HA 0.097 4.838 4.740 0.001 0.000 0.298 427 N C -1.516 173.618 175.510 -0.627 0.000 1.718 427 N CA -0.329 52.413 53.050 -0.512 0.000 0.888 427 N CB 0.116 38.453 38.487 -0.250 0.000 1.389 427 N HN 0.491 nan 8.380 nan 0.000 0.491 428 Q N 0.380 119.557 119.800 -1.038 0.000 2.245 428 Q HA 0.221 4.561 4.340 0.001 0.000 0.256 428 Q C -0.253 175.499 176.000 -0.413 0.000 0.942 428 Q CA -0.446 54.959 55.803 -0.662 0.000 0.896 428 Q CB 2.018 30.331 28.738 -0.709 0.000 1.272 428 Q HN 0.270 nan 8.270 nan 0.000 0.442 429 K N 1.051 121.282 120.400 -0.282 0.000 2.414 429 K HA 0.238 4.559 4.320 0.001 0.000 0.272 429 K C -0.918 175.476 176.600 -0.343 0.000 0.993 429 K CA -0.108 56.018 56.287 -0.268 0.000 0.964 429 K CB 0.558 32.945 32.500 -0.189 0.000 0.925 429 K HN 0.326 nan 8.250 nan 0.000 0.487 430 V N 3.310 122.873 119.914 -0.584 0.000 2.531 430 V HA 0.251 4.371 4.120 0.001 0.000 0.301 430 V C -0.647 175.079 176.094 -0.614 0.000 1.034 430 V CA -0.775 61.101 62.300 -0.706 0.000 0.865 430 V CB 2.003 33.114 31.823 -1.186 0.000 0.995 430 V HN 0.885 nan 8.190 nan 0.000 0.424 431 T N 6.509 120.881 114.554 -0.304 0.000 2.807 431 T HA 0.719 5.069 4.350 0.001 0.000 0.279 431 T C -0.549 174.114 174.700 -0.060 0.000 0.993 431 T CA -0.347 61.660 62.100 -0.155 0.000 0.970 431 T CB 1.066 69.891 68.868 -0.073 0.000 0.950 431 T HN 0.352 nan 8.240 nan 0.000 0.441 432 L N 3.867 125.101 121.223 0.018 0.000 2.365 432 L HA 0.722 5.062 4.340 0.001 0.000 0.273 432 L C -0.516 176.494 176.870 0.232 0.000 1.000 432 L CA -0.825 54.047 54.840 0.054 0.000 0.819 432 L CB 1.771 43.775 42.059 -0.092 0.000 1.284 432 L HN 0.475 nan 8.230 nan 0.000 0.418 433 M N 4.068 123.808 119.600 0.234 0.000 2.484 433 M HA 0.449 4.929 4.480 0.001 0.000 0.289 433 M C -1.509 175.006 176.300 0.359 0.000 1.206 433 M CA -0.657 54.860 55.300 0.360 0.000 0.892 433 M CB 3.078 35.762 32.600 0.140 0.000 1.712 433 M HN 0.289 nan 8.290 nan 0.000 0.462 434 L N 3.554 125.015 121.223 0.397 0.000 2.294 434 L HA 0.582 4.922 4.340 0.001 0.000 0.283 434 L C -1.454 175.601 176.870 0.308 0.000 1.015 434 L CA -0.301 54.717 54.840 0.297 0.000 0.831 434 L CB 0.859 43.033 42.059 0.191 0.000 1.217 434 L HN 0.660 nan 8.230 nan 0.000 0.420 435 L N 4.080 125.477 121.223 0.289 0.000 2.360 435 L HA 0.241 4.581 4.340 0.001 0.000 0.276 435 L C 0.051 177.224 176.870 0.505 0.000 1.121 435 L CA -0.360 54.686 54.840 0.343 0.000 0.845 435 L CB 0.565 42.683 42.059 0.098 0.000 1.143 435 L HN 0.620 nan 8.230 nan 0.000 0.452 436 D N 3.042 123.806 120.400 0.607 0.000 2.339 436 D HA 0.028 4.669 4.640 0.001 0.000 0.256 436 D C 0.815 177.115 176.300 -0.001 0.000 1.214 436 D CA 0.059 54.054 54.000 -0.009 0.000 0.877 436 D CB 1.114 41.730 40.800 -0.306 0.000 1.111 436 D HN 0.468 nan 8.370 nan 0.000 0.478 437 Q N 2.587 122.353 119.800 -0.055 0.000 2.437 437 Q HA -0.072 4.269 4.340 0.001 0.000 0.210 437 Q C 0.640 176.589 176.000 -0.085 0.000 0.972 437 Q CA 0.555 56.334 55.803 -0.041 0.000 0.903 437 Q CB 0.189 28.929 28.738 0.004 0.000 0.967 437 Q HN 0.463 nan 8.270 nan 0.000 0.486 438 N N 0.746 119.361 118.700 -0.140 0.000 2.412 438 N HA -0.058 4.682 4.740 0.001 0.000 0.184 438 N C 0.083 175.512 175.510 -0.135 0.000 1.101 438 N CA 0.290 53.261 53.050 -0.132 0.000 0.881 438 N CB 0.144 38.538 38.487 -0.154 0.000 0.969 438 N HN 0.218 nan 8.380 nan 0.000 0.459 439 N N -1.008 117.598 118.700 -0.157 0.000 2.782 439 N HA -0.271 4.470 4.740 0.001 0.000 0.251 439 N C 0.930 176.277 175.510 -0.272 0.000 1.101 439 N CA 1.249 54.188 53.050 -0.186 0.000 0.764 439 N CB -1.089 37.361 38.487 -0.061 0.000 1.122 439 N HN 0.420 nan 8.380 nan 0.000 0.561 440 R N -0.690 119.638 120.500 -0.287 0.000 2.087 440 R HA 0.568 4.909 4.340 0.001 0.000 0.216 440 R C 1.239 177.390 176.300 -0.247 0.000 1.114 440 R CA 1.896 57.864 56.100 -0.221 0.000 1.002 440 R CB -0.782 29.418 30.300 -0.166 0.000 0.903 440 R HN 0.816 nan 8.270 nan 0.000 0.445 441 E N 1.892 121.914 120.200 -0.297 0.000 2.432 441 E HA 0.494 4.844 4.350 0.001 0.000 0.272 441 E C -1.332 175.206 176.600 -0.104 0.000 0.937 441 E CA -0.765 55.526 56.400 -0.181 0.000 0.812 441 E CB 0.045 29.708 29.700 -0.062 0.000 1.377 441 E HN 0.601 nan 8.360 nan 0.000 0.399 442 H N 0.065 119.196 119.070 0.101 0.000 2.547 442 H HA 0.528 5.084 4.556 0.001 0.000 0.362 442 H C 0.316 175.716 175.328 0.121 0.000 1.181 442 H CA -0.727 55.424 56.048 0.171 0.000 1.376 442 H CB 1.816 31.646 29.762 0.113 0.000 1.488 442 H HN 0.373 nan 8.280 nan 0.000 0.583 443 V N 3.447 123.490 119.914 0.214 0.000 2.509 443 V HA 0.295 4.416 4.120 0.001 0.000 0.284 443 V C 0.501 176.594 176.094 -0.001 0.000 1.047 443 V CA -0.234 62.023 62.300 -0.071 0.000 0.952 443 V CB 1.108 32.700 31.823 -0.384 0.000 0.988 443 V HN 0.569 nan 8.190 nan 0.000 0.469 444 I N 3.185 123.730 120.570 -0.042 0.000 2.908 444 I HA 0.652 4.822 4.170 0.001 0.000 0.300 444 I C -2.040 174.152 176.117 0.125 0.000 1.385 444 I CA -0.233 61.140 61.300 0.122 0.000 1.004 444 I CB 2.553 40.627 38.000 0.124 0.000 1.309 444 I HN 0.690 nan 8.210 nan 0.000 0.449 445 D N 3.919 124.477 120.400 0.263 0.000 2.622 445 D HA 0.873 5.514 4.640 0.001 0.000 0.255 445 D C -1.807 174.593 176.300 0.166 0.000 1.246 445 D CA -0.033 54.102 54.000 0.225 0.000 0.795 445 D CB 2.621 43.626 40.800 0.342 0.000 1.369 445 D HN 0.898 nan 8.370 nan 0.000 0.425 446 A N 0.397 123.290 122.820 0.122 0.000 2.612 446 A HA 0.780 5.101 4.320 0.001 0.000 0.293 446 A C -1.797 175.822 177.584 0.058 0.000 1.075 446 A CA -0.698 51.322 52.037 -0.028 0.000 0.680 446 A CB 0.980 19.944 19.000 -0.060 0.000 1.279 446 A HN 0.705 nan 8.150 nan 0.000 0.411 447 F N -1.353 118.590 119.950 -0.011 0.000 2.713 447 F HA 0.820 5.347 4.527 0.001 0.000 0.311 447 F C -0.815 174.934 175.800 -0.085 0.000 1.141 447 F CA -1.061 56.922 58.000 -0.029 0.000 0.939 447 F CB 1.121 40.121 39.000 0.000 0.000 1.325 447 F HN 0.588 nan 8.300 nan 0.000 0.453 448 R N 1.405 122.037 120.500 0.220 0.000 2.407 448 R HA 0.563 4.904 4.340 0.001 0.000 0.303 448 R C -2.663 173.690 176.300 0.087 0.000 0.981 448 R CA -1.691 54.441 56.100 0.053 0.000 0.905 448 R CB 1.441 31.724 30.300 -0.028 0.000 1.099 448 R HN 0.384 nan 8.270 nan 0.000 0.459 449 P HA -0.140 nan 4.420 nan 0.000 0.267 449 P C -0.746 176.318 177.300 -0.393 0.000 1.201 449 P CA 0.206 62.927 63.100 -0.632 0.000 0.775 449 P CB 0.463 31.578 31.700 -0.975 0.000 0.854 450 D N 1.980 122.177 120.400 -0.337 0.000 2.441 450 D HA 0.024 4.665 4.640 0.001 0.000 0.221 450 D C 1.031 177.379 176.300 0.080 0.000 1.156 450 D CA -0.289 53.702 54.000 -0.015 0.000 0.896 450 D CB 0.362 41.235 40.800 0.121 0.000 1.028 450 D HN 0.024 nan 8.370 nan 0.000 0.509 451 V N 2.225 122.156 119.914 0.029 0.000 2.982 451 V HA -0.186 3.934 4.120 0.001 0.000 0.265 451 V C 1.967 178.154 176.094 0.155 0.000 1.122 451 V CA 1.994 64.357 62.300 0.105 0.000 1.143 451 V CB -1.685 30.172 31.823 0.057 0.000 0.726 451 V HN 0.653 nan 8.190 nan 0.000 0.507 452 T N -3.543 111.092 114.554 0.135 0.000 3.044 452 T HA 0.130 4.480 4.350 0.001 0.000 0.250 452 T C 1.019 175.801 174.700 0.138 0.000 1.081 452 T CA 0.645 62.816 62.100 0.118 0.000 1.040 452 T CB 0.058 68.973 68.868 0.079 0.000 0.962 452 T HN 0.469 nan 8.240 nan 0.000 0.506 453 S N 1.639 117.462 115.700 0.205 0.000 2.580 453 S HA 0.306 4.777 4.470 0.001 0.000 0.274 453 S C 1.685 176.380 174.600 0.158 0.000 1.329 453 S CA -0.033 58.280 58.200 0.189 0.000 1.036 453 S CB 0.956 64.317 63.200 0.269 0.000 0.919 453 S HN 0.545 nan 8.310 nan 0.000 0.515 454 S N 3.477 119.212 115.700 0.058 0.000 2.442 454 S HA -0.083 4.387 4.470 0.001 0.000 0.236 454 S C 1.811 176.372 174.600 -0.065 0.000 1.007 454 S CA 1.277 59.479 58.200 0.005 0.000 0.965 454 S CB -0.630 62.554 63.200 -0.028 0.000 0.773 454 S HN 0.639 nan 8.310 nan 0.000 0.504 455 S N 1.157 116.766 115.700 -0.151 0.000 2.419 455 S HA 0.068 4.538 4.470 0.001 0.000 0.235 455 S C 0.644 174.855 174.600 -0.648 0.000 1.019 455 S CA 1.137 59.062 58.200 -0.459 0.000 0.982 455 S CB -0.430 62.367 63.200 -0.672 0.000 0.789 455 S HN 0.723 nan 8.310 nan 0.000 0.490 456 F N 0.862 120.908 119.950 0.160 0.000 2.668 456 F HA 0.349 4.877 4.527 0.001 0.000 0.301 456 F C 0.837 176.844 175.800 0.344 0.000 1.106 456 F CA -0.545 57.624 58.000 0.282 0.000 1.289 456 F CB 0.191 39.403 39.000 0.352 0.000 1.006 456 F HN -0.044 nan 8.300 nan 0.000 0.535 457 Q N 0.792 120.743 119.800 0.252 0.000 2.249 457 Q HA 0.238 4.578 4.340 0.001 0.000 0.226 457 Q C 0.344 176.257 176.000 -0.145 0.000 0.983 457 Q CA -0.734 55.168 55.803 0.165 0.000 0.930 457 Q CB 0.797 29.561 28.738 0.043 0.000 1.193 457 Q HN 0.253 nan 8.270 nan 0.000 0.508 458 R N 1.605 121.770 120.500 -0.558 0.000 2.458 458 R HA 0.105 4.445 4.340 0.001 0.000 0.303 458 R C -2.107 173.779 176.300 -0.690 0.000 1.013 458 R CA -1.065 54.181 56.100 -1.424 0.000 1.026 458 R CB -0.156 29.275 30.300 -1.448 0.000 0.948 458 R HN 0.235 nan 8.270 nan 0.000 0.417 459 P HA -0.072 nan 4.420 nan 0.000 0.265 459 P C -0.185 176.966 177.300 -0.248 0.000 1.193 459 P CA -0.101 62.810 63.100 -0.315 0.000 0.765 459 P CB 1.013 32.566 31.700 -0.245 0.000 0.823 460 V N 2.382 122.185 119.914 -0.185 0.000 3.212 460 V HA 0.056 4.176 4.120 0.001 0.000 0.244 460 V C 0.886 176.908 176.094 -0.120 0.000 1.151 460 V CA 1.056 63.271 62.300 -0.141 0.000 1.119 460 V CB -0.499 31.254 31.823 -0.117 0.000 0.838 460 V HN 0.510 nan 8.190 nan 0.000 0.470 461 N N 0.253 118.877 118.700 -0.127 0.000 2.538 461 N HA 0.152 4.893 4.740 0.001 0.000 0.292 461 N C 0.575 176.002 175.510 -0.138 0.000 1.262 461 N CA -0.121 52.858 53.050 -0.119 0.000 0.976 461 N CB 0.771 39.190 38.487 -0.113 0.000 1.161 461 N HN 0.027 nan 8.380 nan 0.000 0.598 462 D N -0.358 119.955 120.400 -0.145 0.000 2.178 462 D HA -0.009 4.631 4.640 0.001 0.000 0.201 462 D C -0.350 175.821 176.300 -0.215 0.000 0.980 462 D CA 1.499 55.396 54.000 -0.171 0.000 0.842 462 D CB 0.350 41.039 40.800 -0.185 0.000 0.948 462 D HN 0.299 nan 8.370 nan 0.000 0.472 463 M N -0.292 119.178 119.600 -0.218 0.000 2.484 463 M HA 0.302 4.783 4.480 0.001 0.000 0.289 463 M C -0.811 175.373 176.300 -0.193 0.000 1.206 463 M CA -1.007 54.148 55.300 -0.241 0.000 0.892 463 M CB 2.278 34.700 32.600 -0.297 0.000 1.712 463 M HN -0.281 nan 8.290 nan 0.000 0.462 464 N N 1.032 119.607 118.700 -0.209 0.000 2.405 464 N HA 0.529 5.270 4.740 0.001 0.000 0.269 464 N C -0.600 174.808 175.510 -0.169 0.000 1.249 464 N CA -0.349 52.587 53.050 -0.190 0.000 0.974 464 N CB 0.715 39.065 38.487 -0.228 0.000 1.204 464 N HN 0.581 nan 8.380 nan 0.000 0.565 465 I N 1.094 121.569 120.570 -0.159 0.000 2.618 465 I HA 0.048 4.218 4.170 0.001 0.000 0.284 465 I C 0.897 176.909 176.117 -0.174 0.000 1.146 465 I CA -0.302 60.914 61.300 -0.140 0.000 1.425 465 I CB 0.404 38.330 38.000 -0.124 0.000 1.383 465 I HN 0.427 nan 8.210 nan 0.000 0.562 466 A N 5.639 128.372 122.820 -0.147 0.000 2.386 466 A HA 0.556 4.877 4.320 0.001 0.000 0.248 466 A C 0.070 177.621 177.584 -0.055 0.000 1.082 466 A CA -0.191 51.784 52.037 -0.102 0.000 0.789 466 A CB 0.367 19.330 19.000 -0.062 0.000 1.025 466 A HN 0.781 nan 8.150 nan 0.000 0.490 467 S N 0.262 116.068 115.700 0.177 0.000 2.536 467 S HA 0.879 5.349 4.470 0.001 0.000 0.271 467 S C -0.047 174.826 174.600 0.456 0.000 1.134 467 S CA 0.024 58.419 58.200 0.323 0.000 0.897 467 S CB 1.570 64.847 63.200 0.128 0.000 1.094 467 S HN 2.195 nan 8.310 nan 0.000 0.473 468 G N 0.178 109.188 108.800 0.349 0.000 2.927 468 G HA2 0.352 4.312 3.960 0.001 0.000 0.111 468 G HA3 0.352 4.312 3.960 0.001 0.000 0.111 468 G C -1.458 173.354 174.900 -0.147 0.000 1.198 468 G CA 0.188 45.322 45.100 0.055 0.000 1.382 468 G HN 1.278 nan 8.290 nan 0.000 0.663 469 C N 2.891 121.984 119.300 -0.345 0.000 2.437 469 C HA 0.506 4.966 4.460 0.001 0.000 0.307 469 C C -0.978 173.787 174.990 -0.375 0.000 1.093 469 C CA -0.911 57.981 59.018 -0.209 0.000 1.463 469 C CB 1.416 29.213 27.740 0.096 0.000 1.926 469 C HN 0.561 nan 8.230 nan 0.000 0.420 470 P HA -0.096 nan 4.420 nan 0.000 0.220 470 P C 0.537 177.770 177.300 -0.113 0.000 1.148 470 P CA 1.260 64.256 63.100 -0.173 0.000 0.803 470 P CB 0.424 32.121 31.700 -0.005 0.000 0.782 471 L N -1.601 119.550 121.223 -0.120 0.000 3.034 471 L HA 0.235 4.576 4.340 0.001 0.000 0.245 471 L C 1.713 178.620 176.870 0.062 0.000 1.295 471 L CA -0.580 54.129 54.840 -0.218 0.000 1.068 471 L CB -0.591 41.250 42.059 -0.363 0.000 1.426 471 L HN -0.206 nan 8.230 nan 0.000 0.531 472 F N 0.933 120.867 119.950 -0.027 0.000 2.065 472 F HA -0.211 4.316 4.527 0.001 0.000 0.298 472 F C 1.010 176.851 175.800 0.068 0.000 1.112 472 F CA 0.858 58.865 58.000 0.012 0.000 1.212 472 F CB 0.161 39.150 39.000 -0.018 0.000 0.975 472 F HN 0.271 nan 8.300 nan 0.000 0.476 473 C N 1.005 120.360 119.300 0.091 0.000 2.701 473 C HA 0.490 4.951 4.460 0.001 0.000 0.336 473 C C -2.754 172.190 174.990 -0.077 0.000 1.123 473 C CA -1.836 57.123 59.018 -0.099 0.000 1.326 473 C CB 0.998 28.606 27.740 -0.220 0.000 1.833 473 C HN 0.072 nan 8.230 nan 0.000 0.473 474 P HA 0.101 nan 4.420 nan 0.000 0.268 474 P C 0.764 177.907 177.300 -0.260 0.000 1.204 474 P CA 0.123 62.885 63.100 -0.565 0.000 0.768 474 P CB 0.763 32.211 31.700 -0.420 0.000 0.842 475 V N 2.547 122.336 119.914 -0.209 0.000 2.453 475 V HA -0.279 3.842 4.120 0.001 0.000 0.252 475 V C 2.207 178.276 176.094 -0.042 0.000 1.068 475 V CA 2.772 65.035 62.300 -0.062 0.000 1.070 475 V CB -1.317 30.489 31.823 -0.027 0.000 0.664 475 V HN 0.693 nan 8.190 nan 0.000 0.461 476 S N 0.021 115.675 115.700 -0.076 0.000 2.345 476 S HA -0.259 4.212 4.470 0.001 0.000 0.219 476 S C 1.943 176.528 174.600 -0.024 0.000 1.031 476 S CA 1.499 59.675 58.200 -0.040 0.000 0.984 476 S CB -0.432 62.738 63.200 -0.050 0.000 0.874 476 S HN 0.599 nan 8.310 nan 0.000 0.451 477 K N 1.317 121.683 120.400 -0.057 0.000 1.998 477 K HA -0.256 4.065 4.320 0.001 0.000 0.228 477 K C 1.247 177.871 176.600 0.041 0.000 1.053 477 K CA 2.054 58.327 56.287 -0.024 0.000 0.988 477 K CB -0.581 31.868 32.500 -0.085 0.000 0.735 477 K HN 0.650 nan 8.250 nan 0.000 0.448 478 M N -2.017 117.582 119.600 -0.001 0.000 2.278 478 M HA 0.409 4.889 4.480 0.001 0.000 0.227 478 M C 0.903 177.255 176.300 0.087 0.000 1.138 478 M CA 1.133 56.495 55.300 0.104 0.000 1.014 478 M CB 0.367 32.923 32.600 -0.073 0.000 1.289 478 M HN 0.539 nan 8.290 nan 0.000 0.567 479 E N -1.668 118.602 120.200 0.117 0.000 4.795 479 E HA -0.196 4.154 4.350 0.001 0.000 0.162 479 E C 1.187 177.862 176.600 0.125 0.000 1.142 479 E CA 2.737 59.241 56.400 0.173 0.000 2.419 479 E CB -2.742 27.067 29.700 0.182 0.000 1.740 479 E HN 1.538 nan 8.360 nan 0.000 0.493 480 A N 1.092 123.963 122.820 0.086 0.000 3.559 480 A HA 0.607 4.927 4.320 0.001 0.000 0.145 480 A C 2.245 179.862 177.584 0.054 0.000 1.506 480 A CA 2.863 54.936 52.037 0.060 0.000 1.065 480 A CB -1.059 17.965 19.000 0.040 0.000 1.485 480 A HN 1.929 nan 8.150 nan 0.000 0.698 481 K N -1.133 119.290 120.400 0.038 0.000 2.175 481 K HA 0.250 4.571 4.320 0.001 0.000 0.198 481 K C 0.623 177.240 176.600 0.029 0.000 1.052 481 K CA 1.232 57.533 56.287 0.024 0.000 1.053 481 K CB -1.465 31.042 32.500 0.012 0.000 1.399 481 K HN 1.092 nan 8.250 nan 0.000 0.524 482 N N -2.311 116.395 118.700 0.009 0.000 5.327 482 N HA -0.168 4.573 4.740 0.001 0.000 0.365 482 N C 0.057 175.516 175.510 -0.084 0.000 1.191 482 N CA 1.181 54.221 53.050 -0.018 0.000 2.668 482 N CB -0.572 37.996 38.487 0.134 0.000 0.533 482 N HN 0.888 nan 8.380 nan 0.000 0.758 483 S N -1.404 114.146 115.700 -0.249 0.000 2.588 483 S HA 0.286 4.756 4.470 0.001 0.000 0.245 483 S C 0.407 174.832 174.600 -0.292 0.000 1.021 483 S CA -0.466 57.588 58.200 -0.244 0.000 1.006 483 S CB -0.194 62.858 63.200 -0.246 0.000 0.830 483 S HN 0.559 nan 8.310 nan 0.000 0.468 484 Y N 0.891 121.164 120.300 -0.045 0.000 2.397 484 Y HA 0.270 4.821 4.550 0.001 0.000 0.292 484 Y C 0.936 176.761 175.900 -0.124 0.000 1.115 484 Y CA -0.046 58.024 58.100 -0.050 0.000 1.208 484 Y CB 0.207 38.633 38.460 -0.057 0.000 1.046 484 Y HN 0.198 nan 8.280 nan 0.000 0.552 485 V N 1.883 121.772 119.914 -0.042 0.000 2.364 485 V HA 0.419 4.539 4.120 0.001 0.000 0.272 485 V C -0.480 175.562 176.094 -0.088 0.000 1.036 485 V CA -0.576 61.610 62.300 -0.191 0.000 0.880 485 V CB 1.076 32.760 31.823 -0.231 0.000 0.991 485 V HN 0.073 nan 8.190 nan 0.000 0.460 486 R N 3.246 123.705 120.500 -0.070 0.000 2.621 486 R HA 0.434 4.775 4.340 0.001 0.000 0.284 486 R C -0.334 175.960 176.300 -0.009 0.000 0.998 486 R CA -0.361 55.730 56.100 -0.015 0.000 0.895 486 R CB 1.062 31.379 30.300 0.028 0.000 1.195 486 R HN 0.708 nan 8.270 nan 0.000 0.450 487 D N 3.126 123.528 120.400 0.003 0.000 2.702 487 D HA -0.245 4.395 4.640 0.001 0.000 0.233 487 D C -0.664 175.637 176.300 0.003 0.000 1.164 487 D CA 1.948 55.953 54.000 0.009 0.000 0.638 487 D CB -0.650 40.161 40.800 0.018 0.000 1.041 487 D HN 0.877 nan 8.370 nan 0.000 0.422 488 D N -1.828 118.577 120.400 0.008 0.000 2.699 488 D HA -0.176 4.465 4.640 0.001 0.000 0.239 488 D C -0.604 175.700 176.300 0.006 0.000 1.136 488 D CA 1.401 55.426 54.000 0.042 0.000 0.668 488 D CB -0.854 39.981 40.800 0.058 0.000 1.060 488 D HN 0.690 nan 8.370 nan 0.000 0.429 489 A N -0.249 122.505 122.820 -0.108 0.000 2.608 489 A HA 0.769 5.089 4.320 0.001 0.000 0.292 489 A C -0.579 176.784 177.584 -0.369 0.000 1.066 489 A CA -0.436 51.465 52.037 -0.226 0.000 0.676 489 A CB 1.249 20.098 19.000 -0.253 0.000 1.277 489 A HN 0.728 nan 8.150 nan 0.000 0.413 490 I N -2.607 117.673 120.570 -0.483 0.000 2.969 490 I HA 0.895 5.065 4.170 0.001 0.000 0.307 490 I C -1.691 174.122 176.117 -0.506 0.000 1.149 490 I CA -1.048 60.017 61.300 -0.392 0.000 1.008 490 I CB 2.202 39.950 38.000 -0.420 0.000 1.232 490 I HN 0.424 nan 8.210 nan 0.000 0.435 491 F N 4.248 124.141 119.950 -0.096 0.000 2.467 491 F HA 0.612 5.139 4.527 0.000 0.000 0.336 491 F C -0.218 175.565 175.800 -0.028 0.000 1.123 491 F CA -0.735 57.222 58.000 -0.072 0.000 0.964 491 F CB 1.833 40.805 39.000 -0.046 0.000 1.136 491 F HN 0.162 nan 8.300 nan 0.000 0.447 492 I N 3.260 123.906 120.570 0.127 0.000 2.404 492 I HA 0.383 4.553 4.170 0.001 0.000 0.293 492 I C -0.426 175.799 176.117 0.180 0.000 0.992 492 I CA -0.842 60.561 61.300 0.172 0.000 1.149 492 I CB 1.834 39.965 38.000 0.219 0.000 1.315 492 I HN 0.577 nan 8.210 nan 0.000 0.446 493 K N 4.411 124.893 120.400 0.137 0.000 2.324 493 K HA 0.838 5.158 4.320 0.001 0.000 0.253 493 K C -1.368 175.283 176.600 0.084 0.000 0.932 493 K CA -0.493 55.834 56.287 0.067 0.000 0.799 493 K CB 2.464 34.963 32.500 -0.002 0.000 1.154 493 K HN 0.770 nan 8.250 nan 0.000 0.425 494 A N 4.582 127.437 122.820 0.059 0.000 2.386 494 A HA 0.705 5.026 4.320 0.001 0.000 0.311 494 A C -1.130 176.461 177.584 0.011 0.000 1.068 494 A CA -0.828 51.250 52.037 0.069 0.000 0.743 494 A CB 0.781 19.883 19.000 0.170 0.000 1.258 494 A HN 0.703 nan 8.150 nan 0.000 0.429 495 I N 2.565 123.149 120.570 0.023 0.000 2.468 495 I HA 0.287 4.457 4.170 0.001 0.000 0.284 495 I C -0.932 175.199 176.117 0.023 0.000 1.038 495 I CA -0.755 60.558 61.300 0.022 0.000 1.083 495 I CB 1.980 39.978 38.000 -0.004 0.000 1.223 495 I HN 0.302 nan 8.210 nan 0.000 0.443 496 V N 5.106 125.087 119.914 0.112 0.000 2.364 496 V HA 0.131 4.252 4.120 0.001 0.000 0.272 496 V C 0.408 176.534 176.094 0.053 0.000 1.036 496 V CA -0.511 61.848 62.300 0.099 0.000 0.880 496 V CB 1.402 33.404 31.823 0.298 0.000 0.991 496 V HN 0.703 nan 8.190 nan 0.000 0.460 497 D N 4.124 124.505 120.400 -0.033 0.000 2.458 497 D HA 0.044 4.685 4.640 0.001 0.000 0.243 497 D C 0.622 176.909 176.300 -0.022 0.000 1.146 497 D CA 0.016 53.992 54.000 -0.039 0.000 0.877 497 D CB 1.207 41.955 40.800 -0.087 0.000 1.176 497 D HN 0.495 nan 8.370 nan 0.000 0.461 498 L N 2.938 124.165 121.223 0.006 0.000 2.607 498 L HA 0.054 4.395 4.340 0.001 0.000 0.228 498 L C 0.975 177.844 176.870 -0.001 0.000 1.123 498 L CA -0.081 54.774 54.840 0.025 0.000 0.890 498 L CB 0.011 42.105 42.059 0.058 0.000 1.103 498 L HN 0.313 nan 8.230 nan 0.000 0.468 499 T N 1.075 115.612 114.554 -0.028 0.000 2.822 499 T HA 0.202 4.553 4.350 0.001 0.000 0.288 499 T C 1.244 175.920 174.700 -0.041 0.000 0.991 499 T CA 1.275 63.355 62.100 -0.033 0.000 1.176 499 T CB 0.705 69.545 68.868 -0.046 0.000 0.951 499 T HN 0.652 nan 8.240 nan 0.000 0.526 500 G N 2.696 111.481 108.800 -0.024 0.000 2.234 500 G HA2 -0.200 3.760 3.960 0.001 0.000 0.235 500 G HA3 -0.200 3.760 3.960 0.001 0.000 0.235 500 G C 0.145 175.039 174.900 -0.009 0.000 0.997 500 G CA -0.116 44.969 45.100 -0.025 0.000 0.623 500 G HN 0.634 nan 8.290 nan 0.000 0.514 501 L N 0.000 121.226 121.223 0.006 0.000 2.949 501 L HA 0.000 4.340 4.340 0.001 0.000 0.249 501 L CA 0.000 54.858 54.840 0.030 0.000 0.813 501 L CB 0.000 42.100 42.059 0.068 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502