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_K DATA FIRST_RESID 341 DATA SEQUENCE EDTKVRKQEI IKVTEQLIEA ISNGDFESYT KMCDPGMTAF EPEALGNLVE DATA SEQUENCE GLDFHRFYFE NLWSRNSKPV HTTILNPHIH LMGDESACIA YIRITQYLDA DATA SEQUENCE GGIPRTAQSE ETRVWHRRDG KWQIVHFHRS GAPSV 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 341 E HA 0.000 nan 4.350 nan 0.000 0.291 341 E C 0.000 176.591 176.600 -0.015 0.000 1.382 341 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 341 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 342 D N 0.456 120.851 120.400 -0.009 0.000 2.310 342 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 342 D C 1.631 177.927 176.300 -0.006 0.000 0.965 342 D CA 2.022 56.019 54.000 -0.006 0.000 0.879 342 D CB -0.273 40.527 40.800 0.000 0.000 0.921 342 D HN 0.252 nan 8.370 nan 0.000 0.510 343 T N -1.756 112.792 114.554 -0.010 0.000 2.951 343 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 343 T C 1.724 176.406 174.700 -0.030 0.000 1.073 343 T CA 0.579 62.671 62.100 -0.013 0.000 1.134 343 T CB -0.234 68.625 68.868 -0.014 0.000 0.884 343 T HN 0.119 nan 8.240 nan 0.000 0.479 344 K N 0.764 121.143 120.400 -0.034 0.000 2.211 344 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 344 K C 2.169 178.741 176.600 -0.047 0.000 1.050 344 K CA 0.842 57.102 56.287 -0.045 0.000 0.945 344 K CB -0.205 32.270 32.500 -0.041 0.000 0.732 344 K HN 0.242 nan 8.250 nan 0.000 0.451 345 V N 0.760 120.653 119.914 -0.034 0.000 2.649 345 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 345 V C 2.185 178.259 176.094 -0.034 0.000 1.054 345 V CA 1.239 63.520 62.300 -0.032 0.000 1.073 345 V CB -0.310 31.502 31.823 -0.018 0.000 0.699 345 V HN 0.216 nan 8.190 nan 0.000 0.463 346 R N -0.028 120.458 120.500 -0.024 0.000 2.153 346 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 346 R C 2.252 178.502 176.300 -0.084 0.000 1.072 346 R CA 0.987 57.078 56.100 -0.014 0.000 0.990 346 R CB 0.030 30.346 30.300 0.026 0.000 0.889 346 R HN 0.436 nan 8.270 nan 0.000 0.452 347 K N -0.426 119.918 120.400 -0.093 0.000 2.044 347 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 347 K C 2.010 178.515 176.600 -0.158 0.000 1.049 347 K CA 1.063 57.270 56.287 -0.133 0.000 0.945 347 K CB -0.016 32.422 32.500 -0.104 0.000 0.724 347 K HN -0.031 nan 8.250 nan 0.000 0.440 348 Q N 1.610 121.339 119.800 -0.118 0.000 2.197 348 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 348 Q C 1.815 177.724 176.000 -0.151 0.000 0.984 348 Q CA 1.549 57.282 55.803 -0.117 0.000 0.869 348 Q CB -0.071 28.618 28.738 -0.082 0.000 0.906 348 Q HN 0.172 nan 8.270 nan 0.000 0.426 349 E N -0.118 119.989 120.200 -0.154 0.000 2.012 349 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 349 E C 1.863 178.247 176.600 -0.360 0.000 1.007 349 E CA 1.395 57.687 56.400 -0.180 0.000 0.816 349 E CB -0.262 29.375 29.700 -0.104 0.000 0.762 349 E HN 0.372 nan 8.360 nan 0.000 0.451 350 I N 1.493 121.755 120.570 -0.512 0.000 2.185 350 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 350 I C 2.601 178.399 176.117 -0.531 0.000 1.088 350 I CA 1.098 61.943 61.300 -0.758 0.000 1.347 350 I CB -1.140 36.469 38.000 -0.651 0.000 1.041 350 I HN 0.178 nan 8.210 nan 0.000 0.415 351 I N 0.435 120.812 120.570 -0.321 0.000 2.208 351 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 351 I C 2.572 178.548 176.117 -0.235 0.000 1.097 351 I CA 1.324 62.481 61.300 -0.237 0.000 1.363 351 I CB -0.375 37.523 38.000 -0.171 0.000 1.051 351 I HN 0.180 nan 8.210 nan 0.000 0.413 352 K N 1.326 121.587 120.400 -0.232 0.000 2.009 352 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 352 K C 1.901 178.380 176.600 -0.202 0.000 1.049 352 K CA 2.285 58.463 56.287 -0.181 0.000 0.929 352 K CB -0.661 31.752 32.500 -0.145 0.000 0.714 352 K HN 0.339 nan 8.250 nan 0.000 0.440 353 V N -1.886 117.822 119.914 -0.343 0.000 2.515 353 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 353 V C 1.878 177.843 176.094 -0.215 0.000 1.058 353 V CA 2.181 64.253 62.300 -0.381 0.000 1.064 353 V CB -1.211 30.119 31.823 -0.822 0.000 0.675 353 V HN 0.271 nan 8.190 nan 0.000 0.461 354 T N 0.588 115.017 114.554 -0.208 0.000 2.737 354 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 354 T C 1.835 176.537 174.700 0.003 0.000 1.038 354 T CA 2.019 64.181 62.100 0.104 0.000 1.144 354 T CB -0.299 68.586 68.868 0.028 0.000 0.866 354 T HN 0.676 nan 8.240 nan 0.000 0.434 355 E N 1.170 121.311 120.200 -0.098 0.000 2.058 355 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 355 E C 2.532 179.112 176.600 -0.033 0.000 0.997 355 E CA 1.033 57.377 56.400 -0.092 0.000 0.801 355 E CB -0.177 29.459 29.700 -0.107 0.000 0.746 355 E HN 0.550 nan 8.360 nan 0.000 0.450 356 Q N 0.456 120.242 119.800 -0.023 0.000 2.077 356 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 356 Q C 2.415 178.457 176.000 0.070 0.000 0.989 356 Q CA 1.261 57.074 55.803 0.017 0.000 0.853 356 Q CB -0.255 28.488 28.738 0.009 0.000 0.907 356 Q HN 0.206 nan 8.270 nan 0.000 0.418 357 L N 0.812 122.110 121.223 0.124 0.000 1.970 357 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 357 L C 2.125 179.079 176.870 0.140 0.000 1.071 357 L CA 1.708 56.657 54.840 0.181 0.000 0.751 357 L CB -0.400 41.824 42.059 0.274 0.000 0.889 357 L HN 0.221 nan 8.230 nan 0.000 0.432 358 I N -0.479 120.136 120.570 0.075 0.000 2.264 358 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 358 I C 2.549 178.671 176.117 0.008 0.000 1.111 358 I CA 1.701 63.011 61.300 0.018 0.000 1.382 358 I CB -0.540 37.438 38.000 -0.036 0.000 1.060 358 I HN 0.524 nan 8.210 nan 0.000 0.418 359 E N 1.511 121.722 120.200 0.018 0.000 2.049 359 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 359 E C 2.271 178.897 176.600 0.043 0.000 1.007 359 E CA 1.730 58.140 56.400 0.018 0.000 0.809 359 E CB -0.064 29.650 29.700 0.023 0.000 0.749 359 E HN 0.494 nan 8.360 nan 0.000 0.450 360 A N 1.273 124.152 122.820 0.099 0.000 1.933 360 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 360 A C 2.126 179.807 177.584 0.163 0.000 1.175 360 A CA 1.272 53.406 52.037 0.161 0.000 0.628 360 A CB -0.498 18.647 19.000 0.241 0.000 0.814 360 A HN 0.331 nan 8.150 nan 0.000 0.444 361 I N 0.394 121.023 120.570 0.098 0.000 2.069 361 I HA -0.219 3.951 4.170 -0.000 0.000 0.237 361 I C 2.476 178.436 176.117 -0.262 0.000 1.053 361 I CA 2.042 63.252 61.300 -0.150 0.000 1.311 361 I CB -1.691 36.213 38.000 -0.159 0.000 1.030 361 I HN 0.239 nan 8.210 nan 0.000 0.398 362 S N 1.142 116.752 115.700 -0.149 0.000 2.465 362 S HA -0.135 4.335 4.470 -0.000 0.000 0.241 362 S C 1.370 175.896 174.600 -0.123 0.000 1.000 362 S CA 0.993 59.112 58.200 -0.135 0.000 0.964 362 S CB -0.391 62.765 63.200 -0.072 0.000 0.763 362 S HN 0.455 nan 8.310 nan 0.000 0.512 363 N N 0.276 118.918 118.700 -0.097 0.000 2.280 363 N HA 0.227 4.967 4.740 -0.000 0.000 0.192 363 N C 1.198 176.581 175.510 -0.212 0.000 1.109 363 N CA 0.602 53.611 53.050 -0.068 0.000 0.855 363 N CB 0.259 38.759 38.487 0.023 0.000 0.974 363 N HN 0.384 nan 8.380 nan 0.000 0.482 364 G N 0.718 109.274 108.800 -0.406 0.000 2.175 364 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.265 364 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.265 364 G C -0.045 174.623 174.900 -0.386 0.000 0.979 364 G CA 0.454 45.025 45.100 -0.882 0.000 0.663 364 G HN 0.430 nan 8.290 nan 0.000 0.533 365 D N -0.204 120.222 120.400 0.043 0.000 2.455 365 D HA 0.280 4.920 4.640 -0.000 0.000 0.234 365 D C 1.102 177.571 176.300 0.282 0.000 1.224 365 D CA -0.825 53.301 54.000 0.210 0.000 0.999 365 D CB -0.519 40.382 40.800 0.170 0.000 1.072 365 D HN 0.122 nan 8.370 nan 0.000 0.514 366 F N 2.919 122.858 119.950 -0.019 0.000 2.259 366 F HA -0.060 4.467 4.527 0.000 0.000 0.298 366 F C 1.622 177.318 175.800 -0.174 0.000 1.088 366 F CA 0.974 58.629 58.000 -0.575 0.000 1.358 366 F CB 0.347 38.995 39.000 -0.587 0.000 1.040 366 F HN 0.239 nan 8.300 nan 0.000 0.505 367 E N -0.134 120.046 120.200 -0.035 0.000 2.077 367 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 367 E C 2.374 178.920 176.600 -0.091 0.000 0.989 367 E CA 1.612 57.969 56.400 -0.071 0.000 0.800 367 E CB -0.685 29.052 29.700 0.061 0.000 0.746 367 E HN 0.229 nan 8.360 nan 0.000 0.452 368 S N -0.174 115.522 115.700 -0.006 0.000 2.387 368 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 368 S C 1.665 176.257 174.600 -0.013 0.000 1.026 368 S CA 0.746 58.955 58.200 0.016 0.000 0.972 368 S CB -0.359 62.886 63.200 0.075 0.000 0.814 368 S HN 0.334 nan 8.310 nan 0.000 0.477 369 Y N 3.069 123.265 120.300 -0.174 0.000 2.070 369 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 369 Y C 2.880 178.600 175.900 -0.300 0.000 1.148 369 Y CA 2.156 60.130 58.100 -0.210 0.000 1.125 369 Y CB -1.147 37.099 38.460 -0.356 0.000 0.975 369 Y HN 0.399 nan 8.280 nan 0.000 0.492 370 T N -1.278 113.001 114.554 -0.458 0.000 2.699 370 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 370 T C 1.839 176.392 174.700 -0.246 0.000 1.036 370 T CA 1.743 63.589 62.100 -0.424 0.000 1.147 370 T CB -0.431 68.155 68.868 -0.470 0.000 0.862 370 T HN 0.271 nan 8.240 nan 0.000 0.446 371 K N 1.237 121.534 120.400 -0.172 0.000 2.074 371 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 371 K C 2.276 178.842 176.600 -0.057 0.000 1.048 371 K CA 1.560 57.798 56.287 -0.081 0.000 0.926 371 K CB -0.458 32.018 32.500 -0.040 0.000 0.713 371 K HN 0.519 nan 8.250 nan 0.000 0.444 372 M N -0.030 119.517 119.600 -0.089 0.000 2.659 372 M HA -0.016 4.463 4.480 -0.000 0.000 0.243 372 M C 0.402 176.644 176.300 -0.096 0.000 1.111 372 M CA 0.209 55.504 55.300 -0.008 0.000 1.070 372 M CB 0.090 32.710 32.600 0.033 0.000 1.525 372 M HN -0.056 nan 8.290 nan 0.000 0.517 373 C N 1.160 120.326 119.300 -0.223 0.000 2.382 373 C HA 0.332 4.792 4.460 -0.000 0.000 0.327 373 C C 0.303 175.242 174.990 -0.085 0.000 1.250 373 C CA -1.558 57.327 59.018 -0.221 0.000 1.707 373 C CB 1.089 28.605 27.740 -0.373 0.000 2.272 373 C HN 0.329 nan 8.230 nan 0.000 0.506 374 D N 3.046 123.424 120.400 -0.036 0.000 2.383 374 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 374 D C -1.533 174.769 176.300 0.002 0.000 1.166 374 D CA -1.175 52.826 54.000 0.001 0.000 0.879 374 D CB 1.393 42.200 40.800 0.012 0.000 1.164 374 D HN 0.237 nan 8.370 nan 0.000 0.462 375 P HA -0.065 nan 4.420 nan 0.000 0.221 375 P C 0.878 178.196 177.300 0.030 0.000 1.141 375 P CA 0.954 64.071 63.100 0.028 0.000 0.794 375 P CB 0.225 31.939 31.700 0.023 0.000 0.764 376 G N -1.972 106.834 108.800 0.009 0.000 3.434 376 G HA2 0.112 4.072 3.960 -0.000 0.000 0.258 376 G HA3 0.112 4.072 3.960 -0.000 0.000 0.258 376 G C 0.331 175.227 174.900 -0.007 0.000 1.128 376 G CA -0.325 44.773 45.100 -0.004 0.000 0.792 376 G HN 0.214 nan 8.290 nan 0.000 0.539 377 M N 1.228 120.839 119.600 0.017 0.000 2.234 377 M HA 0.141 4.621 4.480 -0.000 0.000 0.326 377 M C -0.443 175.861 176.300 0.008 0.000 1.077 377 M CA 0.992 56.306 55.300 0.024 0.000 1.052 377 M CB 0.532 33.172 32.600 0.066 0.000 1.607 377 M HN 0.022 nan 8.290 nan 0.000 0.445 378 T N 3.220 117.760 114.554 -0.023 0.000 2.907 378 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 378 T C -1.630 172.927 174.700 -0.238 0.000 1.043 378 T CA -0.493 61.553 62.100 -0.090 0.000 1.003 378 T CB 1.706 70.522 68.868 -0.085 0.000 1.084 378 T HN 0.826 nan 8.240 nan 0.000 0.483 379 A N 2.133 124.703 122.820 -0.417 0.000 2.566 379 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 379 A C -1.849 175.393 177.584 -0.570 0.000 1.059 379 A CA -0.614 50.954 52.037 -0.781 0.000 0.691 379 A CB 1.065 19.425 19.000 -1.067 0.000 1.282 379 A HN 0.789 nan 8.150 nan 0.000 0.401 380 F N 1.537 121.124 119.950 -0.605 0.000 2.445 380 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 380 F C 0.369 176.007 175.800 -0.270 0.000 1.125 380 F CA -0.164 57.558 58.000 -0.463 0.000 0.983 380 F CB 1.630 40.138 39.000 -0.820 0.000 1.198 380 F HN 0.802 nan 8.300 nan 0.000 0.436 381 E N 4.049 124.299 120.200 0.083 0.000 2.372 381 E HA 0.351 4.701 4.350 -0.000 0.000 0.279 381 E C -2.797 173.873 176.600 0.116 0.000 0.946 381 E CA -2.150 54.346 56.400 0.160 0.000 0.769 381 E CB 2.134 32.014 29.700 0.300 0.000 1.230 381 E HN 0.109 nan 8.360 nan 0.000 0.442 382 P HA -0.235 nan 4.420 nan 0.000 0.218 382 P C 0.144 177.515 177.300 0.118 0.000 1.154 382 P CA 1.551 64.703 63.100 0.087 0.000 0.872 382 P CB 0.104 31.850 31.700 0.077 0.000 0.790 383 E N -1.398 118.894 120.200 0.154 0.000 2.485 383 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 383 E C 1.325 178.147 176.600 0.370 0.000 1.098 383 E CA 0.474 57.025 56.400 0.252 0.000 0.878 383 E CB -0.715 29.096 29.700 0.186 0.000 0.939 383 E HN 0.248 nan 8.360 nan 0.000 0.503 384 A N -0.007 122.921 122.820 0.181 0.000 2.469 384 A HA 0.257 4.577 4.320 -0.000 0.000 0.245 384 A C 0.568 178.163 177.584 0.018 0.000 1.221 384 A CA -0.403 51.645 52.037 0.018 0.000 0.946 384 A CB -0.093 18.793 19.000 -0.191 0.000 1.049 384 A HN 0.247 nan 8.150 nan 0.000 0.529 385 L N -1.144 120.113 121.223 0.056 0.000 3.762 385 L HA -0.299 4.041 4.340 -0.000 0.000 0.460 385 L C 1.232 178.100 176.870 -0.003 0.000 1.255 385 L CA 0.448 55.307 54.840 0.032 0.000 0.783 385 L CB -2.256 39.829 42.059 0.043 0.000 1.600 385 L HN 1.011 nan 8.230 nan 0.000 0.862 386 G N -1.640 107.145 108.800 -0.026 0.000 2.184 386 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 386 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 386 G C 0.267 175.167 174.900 -0.001 0.000 0.975 386 G CA 0.430 45.493 45.100 -0.062 0.000 0.642 386 G HN 0.536 nan 8.290 nan 0.000 0.536 387 N N -0.306 118.410 118.700 0.025 0.000 2.417 387 N HA 0.542 5.282 4.740 -0.000 0.000 0.300 387 N C -0.558 174.993 175.510 0.069 0.000 1.102 387 N CA -0.627 52.447 53.050 0.039 0.000 0.886 387 N CB 1.924 40.378 38.487 -0.055 0.000 1.203 387 N HN 0.186 nan 8.380 nan 0.000 0.496 388 L N 2.696 123.927 121.223 0.013 0.000 2.283 388 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 388 L C -0.291 176.406 176.870 -0.288 0.000 1.073 388 L CA -0.540 54.135 54.840 -0.276 0.000 0.822 388 L CB 0.332 42.094 42.059 -0.493 0.000 1.186 388 L HN 0.298 nan 8.230 nan 0.000 0.436 389 V N 2.126 121.824 119.914 -0.360 0.000 2.644 389 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 389 V C -0.118 175.842 176.094 -0.224 0.000 1.053 389 V CA -0.770 61.312 62.300 -0.364 0.000 0.987 389 V CB 1.420 32.844 31.823 -0.665 0.000 1.006 389 V HN 0.864 nan 8.190 nan 0.000 0.472 390 E N 1.516 121.639 120.200 -0.128 0.000 2.210 390 E HA 0.624 4.974 4.350 -0.000 0.000 0.266 390 E C 0.022 176.645 176.600 0.038 0.000 0.883 390 E CA 0.290 56.659 56.400 -0.053 0.000 0.761 390 E CB 1.572 31.235 29.700 -0.062 0.000 1.156 390 E HN 1.602 nan 8.360 nan 0.000 0.412 391 G N 1.986 110.843 108.800 0.094 0.000 2.566 391 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.599 391 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.599 391 G C -0.289 174.805 174.900 0.323 0.000 1.292 391 G CA -0.407 44.792 45.100 0.165 0.000 0.922 391 G HN 0.386 nan 8.290 nan 0.000 0.514 392 L N 0.292 121.732 121.223 0.362 0.000 2.556 392 L HA 0.270 4.610 4.340 -0.000 0.000 0.226 392 L C 2.288 179.488 176.870 0.550 0.000 1.089 392 L CA 1.316 56.504 54.840 0.579 0.000 0.864 392 L CB -0.429 41.916 42.059 0.476 0.000 1.067 392 L HN 0.703 nan 8.230 nan 0.000 0.477 393 D N 0.408 121.023 120.400 0.359 0.000 2.133 393 D HA -0.323 4.317 4.640 -0.000 0.000 0.192 393 D C 2.057 178.498 176.300 0.233 0.000 1.001 393 D CA 1.426 55.583 54.000 0.261 0.000 0.844 393 D CB -0.096 40.816 40.800 0.186 0.000 0.944 393 D HN 0.300 nan 8.370 nan 0.000 0.447 394 F N 0.061 120.048 119.950 0.061 0.000 2.546 394 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 394 F C 2.017 177.805 175.800 -0.021 0.000 1.120 394 F CA 1.173 59.148 58.000 -0.041 0.000 1.456 394 F CB 0.024 38.924 39.000 -0.167 0.000 1.088 394 F HN 0.139 nan 8.300 nan 0.000 0.572 395 H N -0.297 119.013 119.070 0.400 0.000 2.547 395 H HA 0.159 4.715 4.556 0.000 0.000 0.272 395 H C 2.088 177.615 175.328 0.331 0.000 0.971 395 H CA 0.451 56.752 56.048 0.422 0.000 1.245 395 H CB 0.003 30.098 29.762 0.555 0.000 1.440 395 H HN 0.333 nan 8.280 nan 0.000 0.540 396 R N 0.492 121.026 120.500 0.057 0.000 2.096 396 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 396 R C 2.065 178.340 176.300 -0.043 0.000 1.139 396 R CA 1.379 57.225 56.100 -0.423 0.000 0.952 396 R CB -0.891 29.088 30.300 -0.536 0.000 0.854 396 R HN 0.156 nan 8.270 nan 0.000 0.436 397 F N 1.285 121.156 119.950 -0.132 0.000 2.141 397 F HA -0.304 4.223 4.527 -0.000 0.000 0.300 397 F C 1.681 177.327 175.800 -0.256 0.000 1.079 397 F CA 1.569 59.434 58.000 -0.225 0.000 1.264 397 F CB -0.262 38.501 39.000 -0.395 0.000 1.011 397 F HN -0.016 nan 8.300 nan 0.000 0.487 398 Y N -2.236 118.016 120.300 -0.079 0.000 2.475 398 Y HA -0.007 4.543 4.550 0.000 0.000 0.289 398 Y C 2.021 177.745 175.900 -0.292 0.000 1.121 398 Y CA 0.720 58.702 58.100 -0.198 0.000 1.257 398 Y CB -0.775 37.617 38.460 -0.113 0.000 1.026 398 Y HN 0.027 nan 8.280 nan 0.000 0.555 399 F N 0.404 120.272 119.950 -0.136 0.000 2.118 399 F HA -0.103 4.424 4.527 -0.000 0.000 0.293 399 F C 2.195 177.858 175.800 -0.228 0.000 1.102 399 F CA 1.516 59.352 58.000 -0.273 0.000 1.247 399 F CB -0.273 38.592 39.000 -0.225 0.000 1.017 399 F HN -0.035 nan 8.300 nan 0.000 0.475 400 E N 0.098 120.411 120.200 0.188 0.000 2.008 400 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 400 E C 0.863 177.577 176.600 0.191 0.000 0.986 400 E CA 1.275 57.902 56.400 0.379 0.000 0.807 400 E CB -0.340 29.420 29.700 0.099 0.000 0.766 400 E HN 0.292 nan 8.360 nan 0.000 0.450 401 N N 0.666 119.228 118.700 -0.230 0.000 2.581 401 N HA 0.107 4.847 4.740 -0.000 0.000 0.230 401 N C -0.633 174.700 175.510 -0.294 0.000 1.310 401 N CA 0.394 53.201 53.050 -0.405 0.000 0.886 401 N CB 0.258 38.116 38.487 -1.049 0.000 1.205 401 N HN 0.033 nan 8.380 nan 0.000 0.488 402 L N -0.386 120.806 121.223 -0.051 0.000 2.378 402 L HA 0.124 4.464 4.340 -0.000 0.000 0.256 402 L C -1.420 175.452 176.870 0.003 0.000 1.316 402 L CA -0.306 54.507 54.840 -0.046 0.000 0.835 402 L CB 0.073 42.050 42.059 -0.138 0.000 0.987 402 L HN 0.193 nan 8.230 nan 0.000 0.534 403 W N 0.699 121.952 121.300 -0.079 0.000 3.086 403 W HA 0.304 4.964 4.660 -0.000 0.000 0.436 403 W C 1.194 177.695 176.519 -0.030 0.000 0.939 403 W CA -0.228 57.092 57.345 -0.041 0.000 2.108 403 W CB 0.764 30.212 29.460 -0.021 0.000 1.093 403 W HN 0.295 nan 8.180 nan 0.000 0.783 404 S N 1.384 117.152 115.700 0.114 0.000 3.544 404 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 404 S C 1.638 176.268 174.600 0.050 0.000 1.387 404 S CA -0.078 58.165 58.200 0.072 0.000 1.182 404 S CB -0.182 63.038 63.200 0.034 0.000 1.243 404 S HN 0.185 nan 8.310 nan 0.000 0.467 405 R N 1.910 122.452 120.500 0.070 0.000 2.052 405 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 405 R C 0.817 177.150 176.300 0.056 0.000 1.149 405 R CA 0.870 56.994 56.100 0.040 0.000 0.962 405 R CB -1.086 29.236 30.300 0.036 0.000 0.856 405 R HN 0.323 nan 8.270 nan 0.000 0.433 406 N N 0.577 119.325 118.700 0.079 0.000 2.421 406 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 406 N C 0.577 176.117 175.510 0.050 0.000 1.198 406 N CA 0.225 53.314 53.050 0.065 0.000 0.838 406 N CB 0.513 39.044 38.487 0.073 0.000 1.011 406 N HN 0.067 nan 8.380 nan 0.000 0.463 407 S N -0.370 115.359 115.700 0.048 0.000 2.506 407 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 407 S C 0.606 175.220 174.600 0.024 0.000 1.066 407 S CA 0.264 58.484 58.200 0.033 0.000 0.940 407 S CB 0.430 63.650 63.200 0.032 0.000 0.818 407 S HN 0.402 nan 8.310 nan 0.000 0.518 408 K N 1.229 121.647 120.400 0.030 0.000 2.295 408 K HA 0.572 4.892 4.320 -0.000 0.000 0.239 408 K C -3.426 173.205 176.600 0.051 0.000 0.991 408 K CA -2.241 54.066 56.287 0.032 0.000 0.845 408 K CB 1.102 33.620 32.500 0.031 0.000 1.197 408 K HN -0.240 nan 8.250 nan 0.000 0.441 409 P HA 0.055 nan 4.420 nan 0.000 0.256 409 P C -0.649 176.717 177.300 0.110 0.000 1.689 409 P CA -0.586 62.562 63.100 0.080 0.000 1.124 409 P CB 0.402 32.148 31.700 0.076 0.000 1.766 410 V N 1.038 121.005 119.914 0.088 0.000 2.326 410 V HA 0.290 4.410 4.120 -0.000 0.000 0.249 410 V C -0.057 176.090 176.094 0.090 0.000 1.114 410 V CA -0.368 61.975 62.300 0.072 0.000 1.028 410 V CB -0.746 31.090 31.823 0.021 0.000 1.170 410 V HN 0.392 nan 8.190 nan 0.000 0.494 411 H N 2.785 121.859 119.070 0.008 0.000 2.539 411 H HA 0.667 5.223 4.556 -0.000 0.000 0.332 411 H C -0.214 175.103 175.328 -0.019 0.000 1.031 411 H CA 0.011 56.057 56.048 -0.004 0.000 1.206 411 H CB 1.660 31.423 29.762 0.002 0.000 1.446 411 H HN 0.689 nan 8.280 nan 0.000 0.496 412 T N 4.553 118.744 114.554 -0.606 0.000 2.859 412 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 412 T C -0.572 173.817 174.700 -0.518 0.000 1.005 412 T CA -0.650 61.195 62.100 -0.425 0.000 1.025 412 T CB 1.187 69.916 68.868 -0.233 0.000 0.977 412 T HN 0.652 nan 8.240 nan 0.000 0.458 413 T N 3.165 117.565 114.554 -0.258 0.000 2.812 413 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 413 T C -0.190 174.459 174.700 -0.085 0.000 0.990 413 T CA -0.515 61.498 62.100 -0.145 0.000 0.960 413 T CB 0.650 69.497 68.868 -0.036 0.000 0.948 413 T HN 0.420 nan 8.240 nan 0.000 0.438 414 I N 4.221 124.729 120.570 -0.104 0.000 2.312 414 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 414 I C -0.469 175.631 176.117 -0.028 0.000 1.008 414 I CA -0.627 60.608 61.300 -0.107 0.000 1.226 414 I CB 0.914 38.729 38.000 -0.308 0.000 1.371 414 I HN 0.340 nan 8.210 nan 0.000 0.468 415 L N 5.690 126.944 121.223 0.051 0.000 2.330 415 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 415 L C 0.609 177.532 176.870 0.089 0.000 1.013 415 L CA -0.870 54.002 54.840 0.054 0.000 0.816 415 L CB 1.310 43.394 42.059 0.043 0.000 1.287 415 L HN 0.603 nan 8.230 nan 0.000 0.435 416 N N 1.608 120.356 118.700 0.079 0.000 2.698 416 N HA -0.131 4.609 4.740 -0.000 0.000 0.258 416 N C -2.365 173.260 175.510 0.191 0.000 0.978 416 N CA 0.044 53.165 53.050 0.117 0.000 0.777 416 N CB -0.633 37.888 38.487 0.057 0.000 0.907 416 N HN 0.289 nan 8.380 nan 0.000 0.543 417 P HA 0.093 nan 4.420 nan 0.000 0.276 417 P C -0.850 176.649 177.300 0.332 0.000 1.230 417 P CA 0.525 63.768 63.100 0.238 0.000 0.776 417 P CB 0.565 32.327 31.700 0.104 0.000 0.888 418 H N 2.393 121.485 119.070 0.037 0.000 2.589 418 H HA 0.475 5.031 4.556 -0.000 0.000 0.351 418 H C -0.118 175.167 175.328 -0.072 0.000 1.074 418 H CA -0.867 55.149 56.048 -0.054 0.000 1.203 418 H CB 1.765 31.480 29.762 -0.078 0.000 1.558 418 H HN 0.297 nan 8.280 nan 0.000 0.522 419 I N 3.242 123.770 120.570 -0.070 0.000 2.493 419 I HA 0.187 4.357 4.170 -0.000 0.000 0.298 419 I C -0.231 175.784 176.117 -0.170 0.000 0.998 419 I CA -0.680 60.584 61.300 -0.060 0.000 1.137 419 I CB 1.680 39.641 38.000 -0.065 0.000 1.310 419 I HN 0.529 nan 8.210 nan 0.000 0.445 420 H N 6.783 125.887 119.070 0.056 0.000 2.762 420 H HA 0.422 4.978 4.556 -0.000 0.000 0.310 420 H C -0.831 174.526 175.328 0.048 0.000 1.004 420 H CA -0.531 55.550 56.048 0.054 0.000 1.267 420 H CB 1.629 31.435 29.762 0.073 0.000 1.437 420 H HN 0.310 nan 8.280 nan 0.000 0.498 421 L N 4.577 125.879 121.223 0.132 0.000 2.305 421 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 421 L C 0.367 177.314 176.870 0.129 0.000 1.085 421 L CA -0.108 54.795 54.840 0.105 0.000 0.813 421 L CB 0.634 42.731 42.059 0.064 0.000 1.157 421 L HN 0.457 nan 8.230 nan 0.000 0.436 422 M N 3.638 123.324 119.600 0.144 0.000 1.998 422 M HA 0.471 4.951 4.480 -0.000 0.000 0.289 422 M C 0.290 176.668 176.300 0.129 0.000 0.886 422 M CA -0.287 55.090 55.300 0.127 0.000 0.853 422 M CB 1.543 34.219 32.600 0.127 0.000 1.462 422 M HN 0.819 nan 8.290 nan 0.000 0.375 423 G N 1.151 110.014 108.800 0.105 0.000 2.760 423 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 423 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 423 G C 0.057 175.022 174.900 0.109 0.000 1.359 423 G CA -0.038 45.117 45.100 0.092 0.000 0.861 423 G HN 0.718 nan 8.290 nan 0.000 0.541 424 D N 0.254 120.699 120.400 0.076 0.000 2.183 424 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 424 D C 1.794 178.136 176.300 0.070 0.000 0.969 424 D CA 1.670 55.710 54.000 0.066 0.000 0.842 424 D CB 0.064 40.870 40.800 0.010 0.000 0.957 424 D HN 0.764 nan 8.370 nan 0.000 0.484 425 E N -0.224 119.999 120.200 0.037 0.000 2.585 425 E HA 0.202 4.552 4.350 -0.000 0.000 0.206 425 E C -0.445 176.255 176.600 0.166 0.000 1.007 425 E CA -0.504 55.850 56.400 -0.077 0.000 1.028 425 E CB 0.405 29.947 29.700 -0.263 0.000 1.087 425 E HN -0.096 nan 8.360 nan 0.000 0.455 426 S N 0.299 116.224 115.700 0.374 0.000 2.619 426 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 426 S C -1.284 173.517 174.600 0.335 0.000 1.150 426 S CA -0.297 58.149 58.200 0.411 0.000 0.978 426 S CB 1.463 64.834 63.200 0.285 0.000 1.041 426 S HN 0.413 nan 8.310 nan 0.000 0.485 427 A N 2.582 125.589 122.820 0.311 0.000 2.454 427 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 427 A C -0.897 176.837 177.584 0.252 0.000 1.079 427 A CA -0.689 51.438 52.037 0.151 0.000 0.731 427 A CB 1.533 20.414 19.000 -0.198 0.000 1.299 427 A HN 1.039 nan 8.150 nan 0.000 0.413 428 C N 2.230 121.669 119.300 0.232 0.000 2.397 428 C HA 0.780 5.240 4.460 -0.000 0.000 0.325 428 C C -0.909 174.245 174.990 0.274 0.000 1.201 428 C CA -0.442 58.736 59.018 0.266 0.000 1.377 428 C CB -0.598 27.286 27.740 0.240 0.000 2.038 428 C HN 0.842 nan 8.230 nan 0.000 0.457 429 I N 5.549 126.299 120.570 0.301 0.000 2.465 429 I HA 0.764 4.934 4.170 -0.000 0.000 0.291 429 I C -0.326 175.947 176.117 0.260 0.000 1.014 429 I CA -0.108 61.368 61.300 0.293 0.000 1.093 429 I CB 1.704 39.913 38.000 0.348 0.000 1.267 429 I HN 0.848 nan 8.210 nan 0.000 0.431 430 A N 7.234 130.186 122.820 0.221 0.000 2.353 430 A HA 0.758 5.077 4.320 -0.000 0.000 0.299 430 A C -1.587 176.046 177.584 0.082 0.000 1.089 430 A CA -0.340 51.727 52.037 0.049 0.000 0.736 430 A CB 0.775 19.799 19.000 0.040 0.000 1.195 430 A HN 0.756 nan 8.150 nan 0.000 0.447 431 Y N 0.067 120.375 120.300 0.013 0.000 2.655 431 Y HA 0.823 5.373 4.550 -0.000 0.000 0.336 431 Y C -1.140 174.745 175.900 -0.024 0.000 1.154 431 Y CA -1.842 56.253 58.100 -0.007 0.000 1.055 431 Y CB 0.667 39.132 38.460 0.008 0.000 1.295 431 Y HN 0.339 nan 8.280 nan 0.000 0.465 432 I N 2.376 123.027 120.570 0.136 0.000 2.365 432 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 432 I C -0.125 176.100 176.117 0.180 0.000 1.004 432 I CA -0.554 60.783 61.300 0.061 0.000 1.311 432 I CB 1.227 39.245 38.000 0.030 0.000 1.401 432 I HN 0.654 nan 8.210 nan 0.000 0.491 433 R N 7.095 127.665 120.500 0.117 0.000 2.295 433 R HA 0.621 4.961 4.340 -0.000 0.000 0.324 433 R C -1.266 175.048 176.300 0.024 0.000 0.968 433 R CA -0.482 55.698 56.100 0.133 0.000 0.837 433 R CB 0.720 31.107 30.300 0.145 0.000 1.133 433 R HN 0.592 nan 8.270 nan 0.000 0.450 434 I N 3.663 124.232 120.570 -0.002 0.000 2.362 434 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 434 I C -0.398 175.679 176.117 -0.068 0.000 0.994 434 I CA -0.415 60.865 61.300 -0.034 0.000 1.158 434 I CB 2.276 40.267 38.000 -0.014 0.000 1.315 434 I HN 0.588 nan 8.210 nan 0.000 0.451 435 T N 5.862 120.355 114.554 -0.101 0.000 2.829 435 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 435 T C -0.673 173.935 174.700 -0.153 0.000 0.999 435 T CA -0.647 61.375 62.100 -0.130 0.000 0.983 435 T CB 1.559 70.324 68.868 -0.170 0.000 0.968 435 T HN 0.462 nan 8.240 nan 0.000 0.446 436 Q N 2.646 122.416 119.800 -0.050 0.000 2.327 436 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 436 Q C -0.903 175.179 176.000 0.136 0.000 1.022 436 Q CA -0.833 54.984 55.803 0.024 0.000 0.773 436 Q CB 1.930 30.728 28.738 0.101 0.000 1.251 436 Q HN 0.862 nan 8.270 nan 0.000 0.457 437 Y N 0.414 120.733 120.300 0.032 0.000 2.914 437 Y HA 0.849 5.399 4.550 -0.000 0.000 0.315 437 Y C -0.954 174.957 175.900 0.019 0.000 1.345 437 Y CA -1.508 56.607 58.100 0.024 0.000 1.121 437 Y CB 1.468 39.937 38.460 0.015 0.000 1.363 437 Y HN 0.346 nan 8.280 nan 0.000 0.566 438 L N 0.227 121.457 121.223 0.012 0.000 2.223 438 L HA 0.273 4.613 4.340 -0.000 0.000 0.243 438 L C -0.873 175.815 176.870 -0.304 0.000 1.105 438 L CA -0.721 54.040 54.840 -0.132 0.000 0.943 438 L CB 1.799 43.839 42.059 -0.032 0.000 1.542 438 L HN 1.076 nan 8.230 nan 0.000 0.437 439 D N 0.848 121.135 120.400 -0.187 0.000 4.105 439 D HA -0.372 4.268 4.640 -0.000 0.000 0.289 439 D C 0.496 176.649 176.300 -0.245 0.000 2.261 439 D CA 0.850 54.750 54.000 -0.167 0.000 1.093 439 D CB -0.317 40.412 40.800 -0.119 0.000 1.035 439 D HN 1.392 nan 8.370 nan 0.000 1.218 440 A N -1.086 121.633 122.820 -0.168 0.000 2.739 440 A HA -0.019 4.301 4.320 -0.000 0.000 0.295 440 A C 1.535 179.028 177.584 -0.151 0.000 1.477 440 A CA 2.915 54.861 52.037 -0.152 0.000 0.931 440 A CB -2.108 16.780 19.000 -0.186 0.000 0.959 440 A HN 2.099 nan 8.150 nan 0.000 0.555 441 G N -4.269 104.452 108.800 -0.132 0.000 4.111 441 G HA2 0.450 4.410 3.960 -0.000 0.000 0.216 441 G HA3 0.450 4.410 3.960 -0.000 0.000 0.216 441 G C 1.289 176.145 174.900 -0.073 0.000 0.822 441 G CA 1.350 46.398 45.100 -0.086 0.000 0.845 441 G HN 2.183 nan 8.290 nan 0.000 0.533 442 G N 0.422 109.161 108.800 -0.101 0.000 2.300 442 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 442 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 442 G C 0.627 175.501 174.900 -0.044 0.000 0.980 442 G CA 1.145 46.204 45.100 -0.068 0.000 0.635 442 G HN 0.969 nan 8.290 nan 0.000 0.552 443 I N 1.367 121.916 120.570 -0.035 0.000 2.577 443 I HA 0.308 4.478 4.170 -0.000 0.000 0.300 443 I C -2.113 174.024 176.117 0.034 0.000 0.990 443 I CA -2.490 58.812 61.300 0.004 0.000 1.283 443 I CB 1.544 39.555 38.000 0.019 0.000 1.411 443 I HN -0.202 nan 8.210 nan 0.000 0.515 444 P HA 0.189 nan 4.420 nan 0.000 0.260 444 P C -1.128 176.259 177.300 0.144 0.000 1.651 444 P CA -0.095 63.067 63.100 0.103 0.000 1.139 444 P CB 0.013 31.752 31.700 0.065 0.000 1.756 445 R N 1.096 121.756 120.500 0.268 0.000 2.532 445 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 445 R C 0.052 176.435 176.300 0.139 0.000 1.032 445 R CA -0.566 55.698 56.100 0.274 0.000 1.089 445 R CB 0.642 31.229 30.300 0.479 0.000 1.098 445 R HN 0.128 nan 8.270 nan 0.000 0.526 446 T N 0.701 115.272 114.554 0.028 0.000 2.824 446 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 446 T C -0.935 173.694 174.700 -0.117 0.000 0.993 446 T CA -0.573 61.489 62.100 -0.064 0.000 0.967 446 T CB 1.701 70.561 68.868 -0.014 0.000 0.960 446 T HN 0.685 nan 8.240 nan 0.000 0.441 447 A N 3.068 125.771 122.820 -0.196 0.000 2.365 447 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 447 A C -0.662 176.858 177.584 -0.105 0.000 1.091 447 A CA -0.737 51.200 52.037 -0.166 0.000 0.763 447 A CB 1.620 20.460 19.000 -0.266 0.000 1.248 447 A HN 0.714 nan 8.150 nan 0.000 0.442 448 Q N 0.595 120.355 119.800 -0.067 0.000 2.345 448 Q HA 0.710 5.050 4.340 -0.000 0.000 0.268 448 Q C -0.958 175.018 176.000 -0.040 0.000 1.054 448 Q CA -0.491 55.285 55.803 -0.045 0.000 0.835 448 Q CB 1.770 30.489 28.738 -0.031 0.000 1.339 448 Q HN 1.052 nan 8.270 nan 0.000 0.447 449 S N 1.414 117.093 115.700 -0.035 0.000 2.543 449 S HA 0.362 4.832 4.470 -0.000 0.000 0.273 449 S C -1.291 173.271 174.600 -0.063 0.000 1.152 449 S CA -1.020 57.157 58.200 -0.039 0.000 0.910 449 S CB 1.479 64.662 63.200 -0.029 0.000 1.105 449 S HN 0.661 nan 8.310 nan 0.000 0.465 450 E N 1.182 121.331 120.200 -0.086 0.000 2.289 450 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 450 E C -0.473 176.010 176.600 -0.194 0.000 1.032 450 E CA -0.163 56.151 56.400 -0.143 0.000 0.854 450 E CB 0.961 30.576 29.700 -0.141 0.000 1.046 450 E HN 0.667 nan 8.360 nan 0.000 0.409 451 E N 1.959 121.943 120.200 -0.359 0.000 2.275 451 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 451 E C -1.490 174.801 176.600 -0.514 0.000 0.882 451 E CA -0.543 55.593 56.400 -0.439 0.000 0.758 451 E CB 1.652 30.991 29.700 -0.602 0.000 1.195 451 E HN 0.274 nan 8.360 nan 0.000 0.419 452 T N 4.367 118.796 114.554 -0.208 0.000 2.809 452 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 452 T C -0.829 173.879 174.700 0.013 0.000 0.992 452 T CA -0.769 61.285 62.100 -0.076 0.000 0.957 452 T CB 0.622 69.497 68.868 0.011 0.000 0.942 452 T HN 0.235 nan 8.240 nan 0.000 0.439 453 R N 2.645 123.177 120.500 0.053 0.000 2.437 453 R HA 0.546 4.886 4.340 -0.000 0.000 0.310 453 R C -1.173 175.107 176.300 -0.034 0.000 0.955 453 R CA -0.682 55.407 56.100 -0.019 0.000 0.851 453 R CB 2.041 32.357 30.300 0.027 0.000 1.161 453 R HN 0.363 nan 8.270 nan 0.000 0.446 454 V N 4.025 123.876 119.914 -0.104 0.000 2.328 454 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 454 V C -0.556 175.500 176.094 -0.063 0.000 1.021 454 V CA -0.780 61.537 62.300 0.028 0.000 0.838 454 V CB 0.658 32.562 31.823 0.135 0.000 0.999 454 V HN 0.599 nan 8.190 nan 0.000 0.447 455 W N 3.377 124.766 121.300 0.150 0.000 2.516 455 W HA 0.641 5.301 4.660 0.000 0.000 0.343 455 W C 0.193 176.962 176.519 0.417 0.000 1.094 455 W CA -0.329 57.149 57.345 0.221 0.000 1.250 455 W CB 0.785 30.261 29.460 0.025 0.000 1.308 455 W HN 0.558 nan 8.180 nan 0.000 0.588 456 H N 1.884 121.373 119.070 0.699 0.000 3.042 456 H HA 0.330 4.886 4.556 -0.000 0.000 0.345 456 H C -1.181 174.359 175.328 0.354 0.000 1.052 456 H CA -1.005 55.339 56.048 0.493 0.000 1.311 456 H CB 1.361 31.273 29.762 0.250 0.000 1.810 456 H HN 0.595 nan 8.280 nan 0.000 0.505 457 R N 3.879 124.043 120.500 -0.560 0.000 2.340 457 R HA 0.307 4.647 4.340 -0.000 0.000 0.300 457 R C -0.495 175.438 176.300 -0.612 0.000 1.069 457 R CA -0.344 55.265 56.100 -0.819 0.000 0.984 457 R CB 0.573 30.059 30.300 -1.356 0.000 1.003 457 R HN 0.631 nan 8.270 nan 0.000 0.459 458 R N 3.188 123.514 120.500 -0.290 0.000 2.532 458 R HA 0.109 4.449 4.340 -0.000 0.000 0.297 458 R C -0.913 175.315 176.300 -0.120 0.000 0.984 458 R CA -0.506 55.530 56.100 -0.107 0.000 0.884 458 R CB 1.063 31.399 30.300 0.059 0.000 1.182 458 R HN 0.806 nan 8.270 nan 0.000 0.442 459 D N 3.692 124.029 120.400 -0.103 0.000 2.730 459 D HA -0.254 4.386 4.640 -0.000 0.000 0.227 459 D C 0.783 177.015 176.300 -0.114 0.000 1.196 459 D CA 1.855 55.802 54.000 -0.089 0.000 0.620 459 D CB -0.705 40.066 40.800 -0.048 0.000 1.012 459 D HN 1.046 nan 8.370 nan 0.000 0.411 460 G N -0.154 108.537 108.800 -0.182 0.000 2.850 460 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.207 460 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.207 460 G C 0.273 175.023 174.900 -0.250 0.000 1.302 460 G CA 0.311 45.296 45.100 -0.191 0.000 0.832 460 G HN 0.697 nan 8.290 nan 0.000 0.543 461 K N 0.048 120.342 120.400 -0.176 0.000 2.087 461 K HA 0.571 4.890 4.320 -0.000 0.000 0.255 461 K C -0.587 175.932 176.600 -0.135 0.000 0.988 461 K CA -0.948 55.264 56.287 -0.125 0.000 0.915 461 K CB 1.313 33.811 32.500 -0.004 0.000 1.043 461 K HN 0.293 nan 8.250 nan 0.000 0.457 462 W N 1.079 122.394 121.300 0.024 0.000 2.316 462 W HA 0.254 4.914 4.660 -0.000 0.000 0.321 462 W C -0.048 176.681 176.519 0.349 0.000 1.203 462 W CA -0.264 57.159 57.345 0.130 0.000 1.214 462 W CB 1.327 30.746 29.460 -0.069 0.000 1.169 462 W HN 0.452 nan 8.180 nan 0.000 0.561 463 Q N 2.371 122.622 119.800 0.752 0.000 2.389 463 Q HA 0.452 4.792 4.340 -0.000 0.000 0.277 463 Q C -0.843 175.296 176.000 0.232 0.000 1.082 463 Q CA -1.145 54.933 55.803 0.459 0.000 0.810 463 Q CB 2.739 31.621 28.738 0.240 0.000 1.374 463 Q HN 0.368 nan 8.270 nan 0.000 0.422 464 I N 1.694 122.134 120.570 -0.217 0.000 2.416 464 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 464 I C 0.811 176.849 176.117 -0.133 0.000 1.051 464 I CA 0.082 61.111 61.300 -0.451 0.000 1.375 464 I CB 1.222 38.892 38.000 -0.550 0.000 1.407 464 I HN 0.478 nan 8.210 nan 0.000 0.516 465 V N 6.172 126.049 119.914 -0.061 0.000 3.431 465 V HA 0.114 4.234 4.120 -0.000 0.000 0.253 465 V C -0.300 175.827 176.094 0.054 0.000 1.184 465 V CA 0.700 63.004 62.300 0.007 0.000 1.104 465 V CB -0.101 31.740 31.823 0.030 0.000 0.799 465 V HN 0.904 nan 8.190 nan 0.000 0.462 466 H N -0.078 118.938 119.070 -0.090 0.000 3.140 466 H HA 0.457 5.013 4.556 -0.000 0.000 0.336 466 H C -1.410 173.916 175.328 -0.004 0.000 1.142 466 H CA -0.894 55.095 56.048 -0.099 0.000 1.308 466 H CB 1.250 30.943 29.762 -0.114 0.000 1.970 466 H HN 0.169 nan 8.280 nan 0.000 0.521 467 F N 2.262 121.813 119.950 -0.665 0.000 2.588 467 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 467 F C -1.448 174.043 175.800 -0.515 0.000 1.069 467 F CA -0.887 56.819 58.000 -0.489 0.000 0.931 467 F CB 1.788 40.640 39.000 -0.247 0.000 1.260 467 F HN 0.691 nan 8.300 nan 0.000 0.465 468 H N 2.022 121.053 119.070 -0.066 0.000 3.092 468 H HA 0.421 4.977 4.556 -0.000 0.000 0.308 468 H C -1.235 174.161 175.328 0.113 0.000 1.047 468 H CA -0.875 55.179 56.048 0.010 0.000 1.466 468 H CB 0.895 30.695 29.762 0.064 0.000 1.597 468 H HN 0.901 nan 8.280 nan 0.000 0.512 469 R N 3.892 124.660 120.500 0.447 0.000 2.346 469 R HA 0.407 4.747 4.340 -0.000 0.000 0.311 469 R C -1.195 175.233 176.300 0.214 0.000 0.983 469 R CA -0.438 55.813 56.100 0.252 0.000 0.880 469 R CB 1.581 32.017 30.300 0.227 0.000 1.100 469 R HN 0.451 nan 8.270 nan 0.000 0.453 470 S N 2.188 117.931 115.700 0.072 0.000 2.536 470 S HA 0.791 5.260 4.470 -0.000 0.000 0.298 470 S C 0.188 174.786 174.600 -0.002 0.000 1.083 470 S CA 0.481 58.697 58.200 0.026 0.000 0.995 470 S CB 1.656 64.817 63.200 -0.064 0.000 1.058 470 S HN 0.980 nan 8.310 nan 0.000 0.488 471 G N 2.683 111.483 108.800 0.001 0.000 3.355 471 G HA2 0.214 4.174 3.960 -0.000 0.000 0.247 471 G HA3 0.214 4.174 3.960 -0.000 0.000 0.247 471 G C 0.423 175.328 174.900 0.009 0.000 1.818 471 G CA 0.833 45.929 45.100 -0.006 0.000 1.309 471 G HN 1.965 nan 8.290 nan 0.000 0.546 472 A N -1.598 121.228 122.820 0.011 0.000 3.137 472 A HA 0.483 4.803 4.320 -0.000 0.000 0.192 472 A C -2.291 175.300 177.584 0.013 0.000 1.546 472 A CA 1.246 53.297 52.037 0.023 0.000 1.366 472 A CB -1.021 17.996 19.000 0.027 0.000 1.113 472 A HN 1.063 nan 8.150 nan 0.000 0.391 473 P HA 0.003 nan 4.420 nan 0.000 0.231 473 P C -0.009 177.265 177.300 -0.043 0.000 1.048 473 P CA 0.922 63.989 63.100 -0.055 0.000 0.925 473 P CB -0.132 31.518 31.700 -0.084 0.000 0.852 474 S N 1.615 117.303 115.700 -0.021 0.000 3.902 474 S HA 0.301 4.771 4.470 -0.000 0.000 0.176 474 S C 0.740 175.304 174.600 -0.060 0.000 1.153 474 S CA 0.727 58.912 58.200 -0.025 0.000 0.954 474 S CB -1.285 61.933 63.200 0.029 0.000 1.530 474 S HN 0.525 nan 8.310 nan 0.000 0.445 475 V N 0.000 119.868 119.914 -0.076 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.000 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