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 1fsj_1_D DATA FIRST_RESID 403 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIPDRIADKL RDKEFKSFDD DATA SEQUENCE FRKAVWEEVS KDPELSKNLN PSNKSSVSKG YSPFTPKNQQ VGGRKVYELH DATA SEQUENCE HDKPISQGGE VYDMDNIRVT TPKRHIDIHR GK 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 403 S HA 0.000 nan 4.470 nan 0.000 0.327 403 S C 0.000 174.600 174.600 -0.001 0.000 1.055 403 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 403 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 404 K N 1.316 121.700 120.400 -0.025 0.000 2.365 404 K HA -0.001 4.320 4.320 0.001 0.000 0.199 404 K C 1.637 178.228 176.600 -0.015 0.000 1.045 404 K CA 0.834 57.114 56.287 -0.012 0.000 0.962 404 K CB -0.274 32.204 32.500 -0.037 0.000 0.759 404 K HN 0.591 nan 8.250 nan 0.000 0.469 405 R N 0.964 121.424 120.500 -0.065 0.000 2.280 405 R HA 0.019 4.359 4.340 0.001 0.000 0.207 405 R C 0.468 176.830 176.300 0.104 0.000 1.043 405 R CA 1.175 57.241 56.100 -0.057 0.000 1.006 405 R CB -0.494 29.724 30.300 -0.137 0.000 0.885 405 R HN 0.322 nan 8.270 nan 0.000 0.467 406 N N 0.135 118.892 118.700 0.095 0.000 2.280 406 N HA 0.052 4.793 4.740 0.001 0.000 0.192 406 N C -0.645 174.951 175.510 0.143 0.000 1.109 406 N CA -0.136 52.992 53.050 0.129 0.000 0.855 406 N CB 0.435 38.975 38.487 0.089 0.000 0.974 406 N HN -0.002 nan 8.380 nan 0.000 0.482 407 K N 1.360 121.854 120.400 0.157 0.000 2.156 407 K HA 0.420 4.740 4.320 0.001 0.000 0.254 407 K C -2.520 174.230 176.600 0.251 0.000 0.950 407 K CA -2.252 54.131 56.287 0.160 0.000 0.849 407 K CB 1.001 33.569 32.500 0.113 0.000 1.100 407 K HN -0.201 nan 8.250 nan 0.000 0.434 408 P HA 0.166 nan 4.420 nan 0.000 0.268 408 P C -0.280 177.053 177.300 0.055 0.000 1.208 408 P CA 0.102 63.274 63.100 0.121 0.000 0.777 408 P CB 0.597 32.327 31.700 0.050 0.000 0.875 409 G N 0.341 108.988 108.800 -0.256 0.000 2.523 409 G HA2 0.524 4.484 3.960 0.001 0.000 0.291 409 G HA3 0.524 4.484 3.960 0.001 0.000 0.291 409 G C -1.888 172.675 174.900 -0.561 0.000 1.450 409 G CA -0.879 43.993 45.100 -0.381 0.000 0.790 409 G HN 0.570 nan 8.290 nan 0.000 0.496 410 K N -0.350 119.887 120.400 -0.271 0.000 2.182 410 K HA 0.801 5.122 4.320 0.001 0.000 0.262 410 K C 0.083 176.685 176.600 0.003 0.000 0.957 410 K CA -0.432 55.782 56.287 -0.122 0.000 0.842 410 K CB 2.266 34.730 32.500 -0.060 0.000 1.099 410 K HN 0.876 nan 8.250 nan 0.000 0.438 411 A N 2.460 125.385 122.820 0.174 0.000 2.477 411 A HA 0.321 4.641 4.320 0.001 0.000 0.246 411 A C 0.122 177.786 177.584 0.133 0.000 1.078 411 A CA 0.079 52.242 52.037 0.208 0.000 0.770 411 A CB -0.143 19.102 19.000 0.409 0.000 1.011 411 A HN 0.899 nan 8.150 nan 0.000 0.494 412 T N -0.663 113.949 114.554 0.097 0.000 2.887 412 T HA 0.889 5.239 4.350 0.001 0.000 0.292 412 T C 0.188 174.923 174.700 0.059 0.000 1.087 412 T CA -0.075 62.066 62.100 0.068 0.000 1.009 412 T CB 1.427 70.325 68.868 0.050 0.000 1.203 412 T HN 2.604 nan 8.240 nan 0.000 0.518 413 G N 0.501 109.327 108.800 0.043 0.000 2.603 413 G HA2 -0.029 3.931 3.960 0.001 0.000 0.686 413 G HA3 -0.029 3.931 3.960 0.001 0.000 0.686 413 G C -0.193 174.725 174.900 0.029 0.000 1.286 413 G CA -0.119 45.001 45.100 0.032 0.000 0.871 413 G HN 0.839 nan 8.290 nan 0.000 0.568 414 K N 0.234 120.645 120.400 0.018 0.000 2.399 414 K HA 0.441 4.762 4.320 0.001 0.000 0.196 414 K C 1.605 178.203 176.600 -0.002 0.000 1.117 414 K CA 0.716 57.007 56.287 0.007 0.000 0.965 414 K CB 0.687 33.188 32.500 0.002 0.000 0.983 414 K HN 2.105 nan 8.250 nan 0.000 0.531 415 G N 2.345 111.147 108.800 0.003 0.000 2.601 415 G HA2 -0.247 3.713 3.960 0.001 0.000 0.261 415 G HA3 -0.247 3.713 3.960 0.001 0.000 0.261 415 G C -0.821 174.070 174.900 -0.015 0.000 1.289 415 G CA -0.284 44.812 45.100 -0.008 0.000 0.920 415 G HN 0.064 nan 8.290 nan 0.000 0.571 416 K N 0.051 120.434 120.400 -0.028 0.000 2.512 416 K HA 0.557 4.878 4.320 0.001 0.000 0.263 416 K C -2.898 173.675 176.600 -0.046 0.000 0.966 416 K CA -1.798 54.476 56.287 -0.023 0.000 0.851 416 K CB 1.946 34.447 32.500 0.002 0.000 1.395 416 K HN 0.281 nan 8.250 nan 0.000 0.440 417 P HA 0.067 nan 4.420 nan 0.000 0.267 417 P C -0.477 176.801 177.300 -0.036 0.000 1.205 417 P CA -0.328 62.745 63.100 -0.045 0.000 0.765 417 P CB 0.604 32.289 31.700 -0.025 0.000 0.828 418 V N 0.999 120.873 119.914 -0.066 0.000 3.102 418 V HA 0.952 5.073 4.120 0.001 0.000 0.312 418 V C 0.172 176.260 176.094 -0.010 0.000 1.135 418 V CA -0.828 61.461 62.300 -0.019 0.000 1.022 418 V CB 1.752 33.559 31.823 -0.028 0.000 1.056 418 V HN 0.582 nan 8.190 nan 0.000 0.436 419 G N 0.631 109.468 108.800 0.062 0.000 2.568 419 G HA2 0.475 4.435 3.960 0.001 0.000 0.293 419 G HA3 0.475 4.435 3.960 0.001 0.000 0.293 419 G C 0.024 174.996 174.900 0.120 0.000 1.347 419 G CA 0.195 45.334 45.100 0.066 0.000 1.039 419 G HN 1.068 nan 8.290 nan 0.000 0.523 420 D N -1.458 119.009 120.400 0.111 0.000 2.349 420 D HA 0.013 4.653 4.640 0.001 0.000 0.224 420 D C 1.070 177.497 176.300 0.212 0.000 1.029 420 D CA 0.486 54.579 54.000 0.155 0.000 0.879 420 D CB 0.360 41.217 40.800 0.095 0.000 0.906 420 D HN 0.151 nan 8.370 nan 0.000 0.528 421 K N 0.849 121.356 120.400 0.179 0.000 2.570 421 K HA 0.070 4.391 4.320 0.001 0.000 0.210 421 K C 1.003 177.689 176.600 0.144 0.000 1.048 421 K CA -0.391 55.976 56.287 0.133 0.000 1.167 421 K CB -0.269 32.278 32.500 0.079 0.000 0.892 421 K HN 0.426 nan 8.250 nan 0.000 0.480 422 W N 0.515 121.817 121.300 0.003 0.000 2.325 422 W HA -0.212 4.448 4.660 0.001 0.000 0.299 422 W C 0.813 177.330 176.519 -0.005 0.000 1.215 422 W CA 0.592 57.934 57.345 -0.005 0.000 1.244 422 W CB -1.217 28.230 29.460 -0.020 0.000 1.140 422 W HN -0.009 nan 8.180 nan 0.000 0.523 423 L N 1.143 121.914 121.223 -0.753 0.000 2.465 423 L HA -0.122 4.218 4.340 0.001 0.000 0.224 423 L C 1.953 178.686 176.870 -0.228 0.000 1.145 423 L CA 1.096 55.501 54.840 -0.725 0.000 0.834 423 L CB -0.829 40.674 42.059 -0.926 0.000 0.944 423 L HN -0.184 nan 8.230 nan 0.000 0.451 424 D N 0.198 120.531 120.400 -0.111 0.000 2.265 424 D HA -0.180 4.461 4.640 0.001 0.000 0.208 424 D C 1.522 177.822 176.300 0.001 0.000 0.977 424 D CA 1.034 55.022 54.000 -0.019 0.000 0.871 424 D CB -0.079 40.725 40.800 0.007 0.000 0.925 424 D HN 0.244 nan 8.370 nan 0.000 0.485 425 D N -0.429 119.969 120.400 -0.003 0.000 2.347 425 D HA 0.064 4.704 4.640 0.001 0.000 0.215 425 D C 1.856 178.170 176.300 0.024 0.000 0.976 425 D CA 0.330 54.345 54.000 0.025 0.000 0.884 425 D CB -0.021 40.813 40.800 0.057 0.000 0.915 425 D HN 0.121 nan 8.370 nan 0.000 0.526 426 A N 0.386 123.214 122.820 0.013 0.000 2.015 426 A HA 0.023 4.344 4.320 0.001 0.000 0.219 426 A C 2.175 179.798 177.584 0.065 0.000 1.163 426 A CA 1.574 53.647 52.037 0.059 0.000 0.646 426 A CB -0.492 18.600 19.000 0.154 0.000 0.806 426 A HN 0.272 nan 8.150 nan 0.000 0.448 427 G N -0.845 107.985 108.800 0.050 0.000 3.042 427 G HA2 0.207 4.168 3.960 0.001 0.000 0.212 427 G HA3 0.207 4.168 3.960 0.001 0.000 0.212 427 G C 0.660 175.569 174.900 0.015 0.000 1.166 427 G CA -0.139 44.977 45.100 0.028 0.000 0.767 427 G HN 0.483 nan 8.290 nan 0.000 0.546 428 K N 0.088 120.499 120.400 0.019 0.000 2.177 428 K HA 0.278 4.598 4.320 0.001 0.000 0.238 428 K C 0.427 177.032 176.600 0.009 0.000 1.015 428 K CA -0.778 55.518 56.287 0.014 0.000 0.922 428 K CB 0.952 33.464 32.500 0.020 0.000 1.127 428 K HN -0.245 nan 8.250 nan 0.000 0.469 429 D N 0.489 120.894 120.400 0.007 0.000 2.133 429 D HA -0.184 4.456 4.640 0.001 0.000 0.192 429 D C 1.624 177.926 176.300 0.002 0.000 1.001 429 D CA 1.999 55.999 54.000 0.000 0.000 0.844 429 D CB -0.205 40.598 40.800 0.005 0.000 0.944 429 D HN 0.539 nan 8.370 nan 0.000 0.447 430 S N -0.828 114.884 115.700 0.021 0.000 2.575 430 S HA 0.372 4.842 4.470 0.001 0.000 0.215 430 S C 1.201 175.834 174.600 0.056 0.000 0.966 430 S CA 0.405 58.630 58.200 0.042 0.000 0.911 430 S CB 0.214 63.443 63.200 0.049 0.000 0.780 430 S HN 0.452 nan 8.310 nan 0.000 0.514 431 G N 1.129 109.952 108.800 0.038 0.000 2.804 431 G HA2 0.185 4.146 3.960 0.001 0.000 0.230 431 G HA3 0.185 4.146 3.960 0.001 0.000 0.230 431 G C -0.095 174.846 174.900 0.069 0.000 1.386 431 G CA -0.570 44.560 45.100 0.050 0.000 0.875 431 G HN 1.376 nan 8.290 nan 0.000 0.557 432 A N 1.218 124.086 122.820 0.079 0.000 2.295 432 A HA 0.906 5.226 4.320 0.001 0.000 0.318 432 A C -1.362 176.316 177.584 0.156 0.000 1.134 432 A CA -0.676 51.436 52.037 0.125 0.000 0.827 432 A CB 1.169 20.244 19.000 0.126 0.000 1.136 432 A HN 0.850 nan 8.150 nan 0.000 0.493 433 P HA 0.199 nan 4.420 nan 0.000 0.276 433 P C -0.431 176.950 177.300 0.136 0.000 1.252 433 P CA -0.309 62.860 63.100 0.114 0.000 0.802 433 P CB 0.537 32.281 31.700 0.073 0.000 1.035 434 I N 2.060 122.669 120.570 0.066 0.000 2.598 434 I HA 0.068 4.238 4.170 0.001 0.000 0.284 434 I C -1.943 174.116 176.117 -0.098 0.000 1.140 434 I CA -2.030 59.266 61.300 -0.007 0.000 1.420 434 I CB -0.781 37.224 38.000 0.009 0.000 1.387 434 I HN 0.154 nan 8.210 nan 0.000 0.553 435 P HA 0.024 nan 4.420 nan 0.000 0.268 435 P C 0.398 177.573 177.300 -0.207 0.000 1.205 435 P CA -0.090 62.810 63.100 -0.332 0.000 0.771 435 P CB 0.513 31.831 31.700 -0.636 0.000 0.858 436 D N 3.761 124.072 120.400 -0.148 0.000 2.149 436 D HA -0.212 4.428 4.640 0.001 0.000 0.198 436 D C 1.365 177.602 176.300 -0.105 0.000 0.990 436 D CA 1.633 55.575 54.000 -0.097 0.000 0.839 436 D CB -0.548 40.210 40.800 -0.070 0.000 0.948 436 D HN 0.323 nan 8.370 nan 0.000 0.460 437 R N -0.139 120.276 120.500 -0.141 0.000 2.096 437 R HA -0.026 4.314 4.340 0.001 0.000 0.235 437 R C 2.335 178.558 176.300 -0.128 0.000 1.127 437 R CA 0.857 56.880 56.100 -0.127 0.000 0.968 437 R CB -0.196 30.016 30.300 -0.148 0.000 0.861 437 R HN 0.280 nan 8.270 nan 0.000 0.440 438 I N 0.597 121.061 120.570 -0.177 0.000 2.252 438 I HA -0.170 4.001 4.170 0.001 0.000 0.245 438 I C 2.539 178.600 176.117 -0.093 0.000 1.102 438 I CA 1.166 62.366 61.300 -0.167 0.000 1.385 438 I CB -1.285 36.564 38.000 -0.252 0.000 1.064 438 I HN 0.116 nan 8.210 nan 0.000 0.414 439 A N 0.737 123.516 122.820 -0.067 0.000 1.933 439 A HA -0.220 4.100 4.320 0.001 0.000 0.218 439 A C 1.946 179.536 177.584 0.011 0.000 1.175 439 A CA 1.846 53.884 52.037 0.002 0.000 0.628 439 A CB -0.587 18.415 19.000 0.004 0.000 0.814 439 A HN 0.363 nan 8.150 nan 0.000 0.444 440 D N 0.069 120.458 120.400 -0.018 0.000 2.149 440 D HA -0.132 4.509 4.640 0.001 0.000 0.198 440 D C 1.747 178.047 176.300 -0.000 0.000 0.990 440 D CA 1.181 55.174 54.000 -0.011 0.000 0.839 440 D CB -0.132 40.651 40.800 -0.028 0.000 0.948 440 D HN 0.333 nan 8.370 nan 0.000 0.460 441 K N 0.140 120.534 120.400 -0.010 0.000 2.228 441 K HA 0.058 4.378 4.320 0.001 0.000 0.202 441 K C 2.150 178.777 176.600 0.045 0.000 1.051 441 K CA 0.319 56.606 56.287 -0.000 0.000 0.960 441 K CB 0.094 32.578 32.500 -0.025 0.000 0.743 441 K HN 0.278 nan 8.250 nan 0.000 0.458 442 L N 0.045 121.319 121.223 0.086 0.000 2.556 442 L HA 0.172 4.512 4.340 0.001 0.000 0.226 442 L C 1.214 178.229 176.870 0.242 0.000 1.089 442 L CA -0.303 54.666 54.840 0.216 0.000 0.864 442 L CB 0.115 42.324 42.059 0.250 0.000 1.067 442 L HN 0.029 nan 8.230 nan 0.000 0.477 443 R N 1.576 122.165 120.500 0.148 0.000 2.538 443 R HA -0.093 4.248 4.340 0.001 0.000 0.282 443 R C -0.073 176.278 176.300 0.085 0.000 1.009 443 R CA 0.780 56.953 56.100 0.121 0.000 1.063 443 R CB 0.227 30.569 30.300 0.070 0.000 0.945 443 R HN 0.213 nan 8.270 nan 0.000 0.414 444 D N 0.814 121.259 120.400 0.076 0.000 2.603 444 D HA -0.164 4.476 4.640 0.001 0.000 0.180 444 D C -0.747 175.544 176.300 -0.015 0.000 0.972 444 D CA 1.381 55.396 54.000 0.024 0.000 1.022 444 D CB -0.520 40.284 40.800 0.007 0.000 1.079 444 D HN 0.621 nan 8.370 nan 0.000 0.455 445 K N 0.914 121.312 120.400 -0.003 0.000 2.237 445 K HA 0.333 4.653 4.320 0.001 0.000 0.270 445 K C 0.390 176.792 176.600 -0.329 0.000 1.015 445 K CA -0.189 55.989 56.287 -0.183 0.000 0.949 445 K CB 1.018 33.374 32.500 -0.240 0.000 0.976 445 K HN 0.016 nan 8.250 nan 0.000 0.472 446 E N 2.032 121.959 120.200 -0.455 0.000 2.249 446 E HA 0.268 4.618 4.350 0.001 0.000 0.280 446 E C -1.445 174.711 176.600 -0.741 0.000 1.016 446 E CA -0.339 55.801 56.400 -0.434 0.000 0.830 446 E CB 0.504 30.056 29.700 -0.248 0.000 1.081 446 E HN 0.245 nan 8.360 nan 0.000 0.395 447 F N 2.566 122.418 119.950 -0.163 0.000 2.546 447 F HA 0.390 4.917 4.527 0.000 0.000 0.320 447 F C 1.202 176.987 175.800 -0.026 0.000 1.076 447 F CA -0.844 57.126 58.000 -0.050 0.000 0.928 447 F CB 1.879 40.921 39.000 0.069 0.000 1.189 447 F HN 0.457 nan 8.300 nan 0.000 0.465 448 K N 0.460 120.991 120.400 0.218 0.000 2.217 448 K HA 0.063 4.383 4.320 0.001 0.000 0.202 448 K C 0.128 176.882 176.600 0.257 0.000 1.051 448 K CA 0.933 57.324 56.287 0.173 0.000 0.952 448 K CB 0.039 32.620 32.500 0.135 0.000 0.736 448 K HN 0.683 nan 8.250 nan 0.000 0.453 449 S N -1.744 114.187 115.700 0.385 0.000 2.615 449 S HA 0.151 4.621 4.470 0.001 0.000 0.268 449 S C 0.054 174.961 174.600 0.511 0.000 1.146 449 S CA -0.933 57.518 58.200 0.418 0.000 0.818 449 S CB 0.135 63.496 63.200 0.267 0.000 1.111 449 S HN 0.033 nan 8.310 nan 0.000 0.465 450 F N 1.594 121.677 119.950 0.223 0.000 2.216 450 F HA 0.045 4.572 4.527 0.000 0.000 0.300 450 F C 1.833 177.762 175.800 0.216 0.000 1.085 450 F CA 2.073 60.136 58.000 0.104 0.000 1.326 450 F CB -0.385 38.578 39.000 -0.062 0.000 1.027 450 F HN 0.870 nan 8.300 nan 0.000 0.497 451 D N -0.288 120.213 120.400 0.167 0.000 2.178 451 D HA -0.207 4.433 4.640 0.001 0.000 0.202 451 D C 1.847 178.179 176.300 0.052 0.000 0.974 451 D CA 1.392 55.440 54.000 0.081 0.000 0.841 451 D CB -0.239 40.648 40.800 0.145 0.000 0.953 451 D HN 0.312 nan 8.370 nan 0.000 0.478 452 D N -1.236 119.247 120.400 0.139 0.000 2.117 452 D HA -0.181 4.459 4.640 0.001 0.000 0.198 452 D C 1.705 178.063 176.300 0.097 0.000 0.982 452 D CA 0.675 54.782 54.000 0.179 0.000 0.828 452 D CB -0.317 40.660 40.800 0.295 0.000 0.967 452 D HN 0.282 nan 8.370 nan 0.000 0.464 453 F N 1.243 121.068 119.950 -0.207 0.000 2.134 453 F HA -0.078 4.449 4.527 0.000 0.000 0.299 453 F C 2.331 177.786 175.800 -0.576 0.000 1.097 453 F CA 1.474 59.029 58.000 -0.742 0.000 1.264 453 F CB -0.260 38.325 39.000 -0.692 0.000 1.001 453 F HN -0.171 nan 8.300 nan 0.000 0.479 454 R N 1.055 121.227 120.500 -0.548 0.000 2.083 454 R HA -0.243 4.097 4.340 0.001 0.000 0.237 454 R C 2.449 178.596 176.300 -0.255 0.000 1.137 454 R CA 2.057 57.881 56.100 -0.460 0.000 0.951 454 R CB -0.573 29.601 30.300 -0.210 0.000 0.851 454 R HN 0.368 nan 8.270 nan 0.000 0.434 455 K N -0.070 120.271 120.400 -0.098 0.000 2.063 455 K HA -0.154 4.167 4.320 0.001 0.000 0.208 455 K C 1.922 178.479 176.600 -0.072 0.000 1.048 455 K CA 1.660 57.955 56.287 0.014 0.000 0.928 455 K CB -0.209 32.318 32.500 0.046 0.000 0.713 455 K HN 0.287 nan 8.250 nan 0.000 0.442 456 A N 0.544 123.248 122.820 -0.192 0.000 1.930 456 A HA -0.077 4.243 4.320 0.001 0.000 0.217 456 A C 2.222 179.599 177.584 -0.344 0.000 1.175 456 A CA 1.425 53.350 52.037 -0.186 0.000 0.627 456 A CB -0.515 18.452 19.000 -0.055 0.000 0.815 456 A HN 0.180 nan 8.150 nan 0.000 0.443 457 V N -1.871 117.649 119.914 -0.657 0.000 2.287 457 V HA -0.316 3.804 4.120 0.001 0.000 0.248 457 V C 2.282 178.065 176.094 -0.518 0.000 1.053 457 V CA 2.051 63.915 62.300 -0.727 0.000 1.027 457 V CB -1.026 30.167 31.823 -1.050 0.000 0.646 457 V HN 0.820 nan 8.190 nan 0.000 0.447 458 W N 0.148 121.355 121.300 -0.155 0.000 2.388 458 W HA -0.078 4.582 4.660 0.000 0.000 0.294 458 W C 2.512 178.995 176.519 -0.061 0.000 1.212 458 W CA 0.950 58.254 57.345 -0.069 0.000 1.271 458 W CB -0.213 29.221 29.460 -0.044 0.000 1.126 458 W HN 0.244 nan 8.180 nan 0.000 0.535 459 E N 0.348 120.605 120.200 0.096 0.000 2.085 459 E HA -0.218 4.133 4.350 0.001 0.000 0.194 459 E C 1.959 178.563 176.600 0.007 0.000 0.994 459 E CA 1.293 57.715 56.400 0.038 0.000 0.801 459 E CB -0.217 29.484 29.700 0.002 0.000 0.743 459 E HN 0.252 nan 8.360 nan 0.000 0.453 460 E N 0.468 120.638 120.200 -0.050 0.000 2.106 460 E HA -0.122 4.228 4.350 0.001 0.000 0.192 460 E C 2.359 178.930 176.600 -0.047 0.000 0.984 460 E CA 0.558 56.918 56.400 -0.067 0.000 0.806 460 E CB -0.238 29.389 29.700 -0.121 0.000 0.750 460 E HN 0.123 nan 8.360 nan 0.000 0.458 461 V N 2.194 122.093 119.914 -0.026 0.000 2.324 461 V HA -0.289 3.831 4.120 0.001 0.000 0.250 461 V C 2.661 178.817 176.094 0.104 0.000 1.060 461 V CA 2.155 64.495 62.300 0.066 0.000 1.042 461 V CB -0.845 31.133 31.823 0.258 0.000 0.650 461 V HN 0.353 nan 8.190 nan 0.000 0.450 462 S N -0.036 115.731 115.700 0.111 0.000 2.419 462 S HA -0.202 4.269 4.470 0.001 0.000 0.233 462 S C 1.694 176.321 174.600 0.045 0.000 1.016 462 S CA 1.382 59.633 58.200 0.086 0.000 0.974 462 S CB -0.371 62.871 63.200 0.071 0.000 0.786 462 S HN 0.688 nan 8.310 nan 0.000 0.492 463 K N 0.815 121.228 120.400 0.022 0.000 2.374 463 K HA 0.235 4.555 4.320 0.001 0.000 0.196 463 K C -0.238 176.358 176.600 -0.007 0.000 1.023 463 K CA 0.070 56.360 56.287 0.004 0.000 1.103 463 K CB 0.283 32.779 32.500 -0.007 0.000 0.848 463 K HN 0.282 nan 8.250 nan 0.000 0.528 464 D N 0.891 121.287 120.400 -0.007 0.000 2.460 464 D HA 0.146 4.786 4.640 0.001 0.000 0.232 464 D C -2.155 174.144 176.300 -0.000 0.000 1.079 464 D CA -2.404 51.581 54.000 -0.024 0.000 0.864 464 D CB 1.767 42.526 40.800 -0.068 0.000 1.048 464 D HN -0.203 nan 8.370 nan 0.000 0.523 465 P HA -0.163 nan 4.420 nan 0.000 0.216 465 P C 1.044 178.360 177.300 0.026 0.000 1.154 465 P CA 1.066 64.177 63.100 0.018 0.000 0.865 465 P CB 0.516 32.222 31.700 0.009 0.000 0.789 466 E N -0.741 119.461 120.200 0.004 0.000 2.106 466 E HA -0.068 4.282 4.350 0.001 0.000 0.192 466 E C 2.062 178.683 176.600 0.035 0.000 0.984 466 E CA 1.002 57.407 56.400 0.008 0.000 0.806 466 E CB -0.775 28.907 29.700 -0.029 0.000 0.750 466 E HN 0.346 nan 8.360 nan 0.000 0.458 467 L N 0.935 122.160 121.223 0.004 0.000 2.341 467 L HA -0.002 4.339 4.340 0.001 0.000 0.214 467 L C 2.083 179.132 176.870 0.297 0.000 1.115 467 L CA 0.982 55.861 54.840 0.066 0.000 0.820 467 L CB -0.120 41.825 42.059 -0.189 0.000 0.944 467 L HN 0.063 nan 8.230 nan 0.000 0.452 468 S N -0.947 114.860 115.700 0.177 0.000 2.540 468 S HA -0.000 4.470 4.470 0.001 0.000 0.218 468 S C 1.688 176.368 174.600 0.133 0.000 0.977 468 S CA -0.346 57.962 58.200 0.180 0.000 0.918 468 S CB -0.002 63.277 63.200 0.133 0.000 0.806 468 S HN 0.429 nan 8.310 nan 0.000 0.496 469 K N 2.040 122.511 120.400 0.118 0.000 2.152 469 K HA -0.031 4.289 4.320 0.001 0.000 0.206 469 K C 0.983 177.633 176.600 0.082 0.000 1.048 469 K CA 1.547 57.886 56.287 0.086 0.000 0.933 469 K CB -0.479 32.065 32.500 0.074 0.000 0.721 469 K HN 0.206 nan 8.250 nan 0.000 0.447 470 N N 0.765 119.524 118.700 0.098 0.000 2.322 470 N HA 0.148 4.889 4.740 0.001 0.000 0.194 470 N C -0.313 175.238 175.510 0.069 0.000 1.126 470 N CA 0.131 53.227 53.050 0.075 0.000 0.845 470 N CB 0.187 38.716 38.487 0.070 0.000 0.976 470 N HN 0.195 nan 8.380 nan 0.000 0.475 471 L N 1.758 123.028 121.223 0.079 0.000 2.371 471 L HA 0.158 4.498 4.340 0.001 0.000 0.272 471 L C 0.764 177.673 176.870 0.064 0.000 1.124 471 L CA -0.855 54.029 54.840 0.074 0.000 0.816 471 L CB 0.445 42.553 42.059 0.082 0.000 1.129 471 L HN 0.115 nan 8.230 nan 0.000 0.448 472 N N 3.029 121.767 118.700 0.062 0.000 2.347 472 N HA 0.200 4.940 4.740 0.001 0.000 0.253 472 N C -2.205 173.338 175.510 0.054 0.000 1.274 472 N CA -1.691 51.391 53.050 0.052 0.000 0.941 472 N CB -0.169 38.345 38.487 0.045 0.000 1.200 472 N HN 0.165 nan 8.380 nan 0.000 0.514 473 P HA -0.205 nan 4.420 nan 0.000 0.215 473 P C 1.455 178.787 177.300 0.054 0.000 1.157 473 P CA 1.815 64.941 63.100 0.044 0.000 0.874 473 P CB -0.004 31.716 31.700 0.035 0.000 0.790 474 S N -1.204 114.535 115.700 0.065 0.000 2.353 474 S HA -0.192 4.278 4.470 0.001 0.000 0.222 474 S C 1.965 176.626 174.600 0.101 0.000 1.035 474 S CA 1.673 59.927 58.200 0.090 0.000 1.025 474 S CB -1.073 62.194 63.200 0.110 0.000 0.902 474 S HN 0.046 nan 8.310 nan 0.000 0.440 475 N N 1.010 119.771 118.700 0.102 0.000 2.244 475 N HA 0.026 4.766 4.740 0.001 0.000 0.183 475 N C 1.676 177.213 175.510 0.046 0.000 1.016 475 N CA 0.846 53.939 53.050 0.072 0.000 0.866 475 N CB -0.264 38.270 38.487 0.078 0.000 0.980 475 N HN 0.503 nan 8.380 nan 0.000 0.430 476 K N 0.136 120.569 120.400 0.055 0.000 2.057 476 K HA -0.057 4.263 4.320 0.001 0.000 0.207 476 K C 2.115 178.739 176.600 0.039 0.000 1.049 476 K CA 1.152 57.470 56.287 0.052 0.000 0.931 476 K CB -0.240 32.290 32.500 0.050 0.000 0.714 476 K HN 0.032 nan 8.250 nan 0.000 0.440 477 S N 0.517 116.240 115.700 0.039 0.000 2.359 477 S HA -0.165 4.305 4.470 0.001 0.000 0.224 477 S C 2.023 176.632 174.600 0.016 0.000 1.035 477 S CA 1.853 60.070 58.200 0.028 0.000 1.018 477 S CB -0.220 63.006 63.200 0.043 0.000 0.876 477 S HN 0.215 nan 8.310 nan 0.000 0.448 478 S N 1.086 116.814 115.700 0.047 0.000 2.359 478 S HA -0.142 4.328 4.470 0.001 0.000 0.223 478 S C 2.048 176.640 174.600 -0.013 0.000 1.039 478 S CA 1.744 59.986 58.200 0.071 0.000 1.042 478 S CB -0.862 62.373 63.200 0.058 0.000 0.915 478 S HN 0.727 nan 8.310 nan 0.000 0.439 479 V N 1.677 121.590 119.914 -0.002 0.000 2.626 479 V HA -0.101 4.019 4.120 0.001 0.000 0.252 479 V C 2.239 178.355 176.094 0.036 0.000 1.067 479 V CA 1.806 64.136 62.300 0.050 0.000 1.081 479 V CB -1.495 30.416 31.823 0.145 0.000 0.686 479 V HN 0.592 nan 8.190 nan 0.000 0.468 480 S N 0.493 116.192 115.700 -0.001 0.000 2.442 480 S HA -0.126 4.344 4.470 0.001 0.000 0.236 480 S C 1.811 176.367 174.600 -0.073 0.000 1.007 480 S CA 1.353 59.542 58.200 -0.018 0.000 0.965 480 S CB -0.582 62.608 63.200 -0.015 0.000 0.773 480 S HN 0.739 nan 8.310 nan 0.000 0.504 481 K N 0.526 120.830 120.400 -0.161 0.000 2.404 481 K HA 0.277 4.597 4.320 0.001 0.000 0.194 481 K C 1.226 177.634 176.600 -0.320 0.000 1.023 481 K CA 0.423 56.526 56.287 -0.306 0.000 1.094 481 K CB 0.114 32.272 32.500 -0.570 0.000 0.841 481 K HN 0.556 nan 8.250 nan 0.000 0.523 482 G N 0.995 109.708 108.800 -0.146 0.000 2.157 482 G HA2 -0.237 3.723 3.960 0.001 0.000 0.239 482 G HA3 -0.237 3.723 3.960 0.001 0.000 0.239 482 G C -0.305 174.647 174.900 0.087 0.000 0.982 482 G CA -0.308 44.790 45.100 -0.003 0.000 0.650 482 G HN 0.124 nan 8.290 nan 0.000 0.527 483 Y N 1.829 122.118 120.300 -0.019 0.000 2.304 483 Y HA 0.578 5.128 4.550 0.001 0.000 0.327 483 Y C 1.299 176.986 175.900 -0.355 0.000 1.209 483 Y CA -0.979 57.041 58.100 -0.133 0.000 1.299 483 Y CB 0.999 39.352 38.460 -0.179 0.000 1.249 483 Y HN 0.118 nan 8.280 nan 0.000 0.519 484 S N 5.779 121.292 115.700 -0.311 0.000 2.533 484 S HA 0.159 4.629 4.470 0.001 0.000 0.282 484 S C -2.266 171.917 174.600 -0.696 0.000 1.304 484 S CA -0.996 56.676 58.200 -0.880 0.000 1.063 484 S CB 0.111 63.065 63.200 -0.411 0.000 0.881 484 S HN 0.367 nan 8.310 nan 0.000 0.493 485 P HA 0.254 nan 4.420 nan 0.000 0.276 485 P C -0.595 176.512 177.300 -0.322 0.000 1.244 485 P CA -0.629 62.219 63.100 -0.421 0.000 0.801 485 P CB 0.384 31.927 31.700 -0.262 0.000 1.006 486 F N 0.288 120.156 119.950 -0.138 0.000 2.518 486 F HA 0.098 4.625 4.527 0.000 0.000 0.359 486 F C 1.990 177.625 175.800 -0.274 0.000 1.118 486 F CA 0.357 58.242 58.000 -0.190 0.000 1.287 486 F CB 0.216 39.138 39.000 -0.129 0.000 1.132 486 F HN 0.284 nan 8.300 nan 0.000 0.587 487 T N 1.133 115.508 114.554 -0.298 0.000 2.824 487 T HA 0.420 4.771 4.350 0.001 0.000 0.277 487 T C -2.538 172.072 174.700 -0.149 0.000 0.975 487 T CA -2.096 59.711 62.100 -0.489 0.000 0.966 487 T CB 1.091 69.558 68.868 -0.668 0.000 1.054 487 T HN 0.177 nan 8.240 nan 0.000 0.533 488 P HA 0.199 nan 4.420 nan 0.000 0.267 488 P C 0.521 177.775 177.300 -0.077 0.000 1.200 488 P CA -0.357 62.710 63.100 -0.055 0.000 0.772 488 P CB 0.451 32.134 31.700 -0.029 0.000 0.855 489 K N 1.857 122.212 120.400 -0.074 0.000 2.152 489 K HA -0.185 4.136 4.320 0.001 0.000 0.206 489 K C 1.385 177.948 176.600 -0.063 0.000 1.048 489 K CA 1.683 57.922 56.287 -0.080 0.000 0.933 489 K CB -0.397 32.053 32.500 -0.084 0.000 0.721 489 K HN 0.548 nan 8.250 nan 0.000 0.447 490 N N 0.425 119.094 118.700 -0.051 0.000 2.550 490 N HA -0.140 4.600 4.740 0.001 0.000 0.186 490 N C 0.940 176.425 175.510 -0.041 0.000 1.110 490 N CA 0.919 53.945 53.050 -0.040 0.000 0.912 490 N CB 0.126 38.596 38.487 -0.030 0.000 0.968 490 N HN 0.134 nan 8.380 nan 0.000 0.448 491 Q N -0.203 119.564 119.800 -0.056 0.000 2.194 491 Q HA 0.208 4.549 4.340 0.001 0.000 0.214 491 Q C -0.291 175.666 176.000 -0.072 0.000 0.838 491 Q CA -0.000 55.766 55.803 -0.061 0.000 0.972 491 Q CB 0.739 29.433 28.738 -0.073 0.000 1.131 491 Q HN 0.622 nan 8.270 nan 0.000 0.498 492 Q N 0.280 120.040 119.800 -0.068 0.000 2.260 492 Q HA 0.466 4.807 4.340 0.001 0.000 0.238 492 Q C -0.598 175.382 176.000 -0.035 0.000 0.948 492 Q CA -0.272 55.498 55.803 -0.055 0.000 0.895 492 Q CB 1.901 30.609 28.738 -0.050 0.000 1.218 492 Q HN -0.148 nan 8.270 nan 0.000 0.470 493 V N 1.538 121.438 119.914 -0.023 0.000 2.524 493 V HA 0.440 4.560 4.120 0.001 0.000 0.297 493 V C 0.619 176.706 176.094 -0.012 0.000 1.035 493 V CA 0.144 62.435 62.300 -0.016 0.000 0.867 493 V CB 0.806 32.623 31.823 -0.010 0.000 1.004 493 V HN 1.097 nan 8.190 nan 0.000 0.426 494 G N 4.849 113.640 108.800 -0.014 0.000 2.672 494 G HA2 -0.259 3.701 3.960 0.001 0.000 0.324 494 G HA3 -0.259 3.701 3.960 0.001 0.000 0.324 494 G C 1.107 176.002 174.900 -0.007 0.000 1.286 494 G CA 0.742 45.835 45.100 -0.012 0.000 1.004 494 G HN 1.607 nan 8.290 nan 0.000 0.548 495 G N 0.036 108.834 108.800 -0.003 0.000 2.920 495 G HA2 0.316 4.276 3.960 0.001 0.000 0.208 495 G HA3 0.316 4.276 3.960 0.001 0.000 0.208 495 G C 0.870 175.776 174.900 0.010 0.000 1.159 495 G CA 0.759 45.861 45.100 0.003 0.000 0.784 495 G HN 0.640 nan 8.290 nan 0.000 0.535 496 R N 0.520 121.025 120.500 0.008 0.000 2.198 496 R HA 0.412 4.752 4.340 0.001 0.000 0.339 496 R C 0.331 176.635 176.300 0.006 0.000 1.020 496 R CA -0.125 55.981 56.100 0.011 0.000 0.864 496 R CB 0.893 31.203 30.300 0.017 0.000 1.105 496 R HN 0.110 nan 8.270 nan 0.000 0.463 497 K N 1.129 121.540 120.400 0.019 0.000 2.481 497 K HA 0.114 4.434 4.320 0.001 0.000 0.210 497 K C 0.207 176.818 176.600 0.019 0.000 1.161 497 K CA 0.035 56.363 56.287 0.067 0.000 1.023 497 K CB 1.259 33.898 32.500 0.232 0.000 0.971 497 K HN 0.357 nan 8.250 nan 0.000 0.577 498 V N -2.032 117.817 119.914 -0.108 0.000 3.046 498 V HA 0.478 4.598 4.120 0.001 0.000 0.316 498 V C -0.343 175.619 176.094 -0.220 0.000 1.104 498 V CA -1.342 60.809 62.300 -0.249 0.000 1.006 498 V CB 0.707 32.337 31.823 -0.323 0.000 1.058 498 V HN 0.005 nan 8.190 nan 0.000 0.440 499 Y N 0.788 121.010 120.300 -0.129 0.000 2.683 499 Y HA 0.317 4.868 4.550 0.001 0.000 0.340 499 Y C 0.914 176.873 175.900 0.098 0.000 1.245 499 Y CA 0.704 58.799 58.100 -0.008 0.000 1.485 499 Y CB 0.315 38.787 38.460 0.020 0.000 1.328 499 Y HN 0.681 nan 8.280 nan 0.000 0.603 500 E N 2.987 123.364 120.200 0.295 0.000 2.248 500 E HA 0.398 4.749 4.350 0.001 0.000 0.267 500 E C -1.291 175.426 176.600 0.196 0.000 0.877 500 E CA -0.811 55.740 56.400 0.250 0.000 0.759 500 E CB 1.932 31.784 29.700 0.253 0.000 1.182 500 E HN 0.429 nan 8.360 nan 0.000 0.418 501 L N 2.868 124.241 121.223 0.249 0.000 2.331 501 L HA 0.330 4.670 4.340 0.001 0.000 0.278 501 L C -0.160 176.765 176.870 0.091 0.000 1.106 501 L CA -0.370 54.589 54.840 0.199 0.000 0.824 501 L CB 0.196 42.456 42.059 0.335 0.000 1.142 501 L HN 0.545 nan 8.230 nan 0.000 0.443 502 H N 1.567 120.535 119.070 -0.169 0.000 2.538 502 H HA 0.381 4.937 4.556 0.000 0.000 0.353 502 H C -1.110 174.105 175.328 -0.188 0.000 1.109 502 H CA -0.727 55.202 56.048 -0.198 0.000 1.192 502 H CB 0.999 30.538 29.762 -0.371 0.000 1.555 502 H HN 0.479 nan 8.280 nan 0.000 0.518 503 H N 3.825 122.599 119.070 -0.494 0.000 2.705 503 H HA 0.088 4.644 4.556 0.000 0.000 0.291 503 H C 0.534 175.429 175.328 -0.722 0.000 1.085 503 H CA -0.181 55.574 56.048 -0.490 0.000 1.357 503 H CB 0.959 30.522 29.762 -0.332 0.000 1.419 503 H HN 0.747 nan 8.280 nan 0.000 0.462 504 D N 2.805 122.953 120.400 -0.420 0.000 2.084 504 D HA -0.157 4.483 4.640 0.001 0.000 0.194 504 D C 0.488 176.751 176.300 -0.062 0.000 0.990 504 D CA 1.120 54.991 54.000 -0.215 0.000 0.826 504 D CB 0.281 41.045 40.800 -0.060 0.000 0.971 504 D HN 0.399 nan 8.370 nan 0.000 0.453 505 K N 0.698 121.073 120.400 -0.042 0.000 2.284 505 K HA 0.240 4.560 4.320 0.001 0.000 0.287 505 K C -2.538 174.047 176.600 -0.025 0.000 1.081 505 K CA -1.790 54.489 56.287 -0.014 0.000 0.910 505 K CB 1.282 33.772 32.500 -0.015 0.000 1.088 505 K HN -0.082 nan 8.250 nan 0.000 0.478 506 P HA -0.060 nan 4.420 nan 0.000 0.265 506 P C 0.586 177.827 177.300 -0.098 0.000 1.187 506 P CA 0.183 63.276 63.100 -0.011 0.000 0.766 506 P CB 0.503 32.235 31.700 0.053 0.000 0.820 507 I N 1.410 121.856 120.570 -0.206 0.000 2.248 507 I HA -0.309 3.861 4.170 0.001 0.000 0.248 507 I C 2.058 178.091 176.117 -0.141 0.000 1.107 507 I CA 2.140 63.288 61.300 -0.253 0.000 1.373 507 I CB -0.686 37.083 38.000 -0.384 0.000 1.055 507 I HN 0.406 nan 8.210 nan 0.000 0.418 508 S N -0.020 115.620 115.700 -0.100 0.000 2.507 508 S HA -0.179 4.291 4.470 0.001 0.000 0.235 508 S C 1.518 176.092 174.600 -0.043 0.000 0.988 508 S CA 0.730 58.893 58.200 -0.063 0.000 0.944 508 S CB -0.319 62.855 63.200 -0.044 0.000 0.762 508 S HN 0.577 nan 8.310 nan 0.000 0.526 509 Q N 0.385 120.161 119.800 -0.040 0.000 2.189 509 Q HA 0.428 4.768 4.340 0.001 0.000 0.221 509 Q C 0.892 176.872 176.000 -0.035 0.000 0.848 509 Q CA 0.109 55.896 55.803 -0.026 0.000 1.007 509 Q CB 0.617 29.350 28.738 -0.009 0.000 1.116 509 Q HN 0.675 nan 8.270 nan 0.000 0.481 510 G N 0.193 108.961 108.800 -0.052 0.000 2.143 510 G HA2 -0.250 3.710 3.960 0.001 0.000 0.249 510 G HA3 -0.250 3.710 3.960 0.001 0.000 0.249 510 G C 0.412 175.274 174.900 -0.063 0.000 0.981 510 G CA -0.324 44.745 45.100 -0.052 0.000 0.665 510 G HN 0.529 nan 8.290 nan 0.000 0.528 511 G N -0.205 108.546 108.800 -0.082 0.000 2.432 511 G HA2 0.459 4.419 3.960 0.001 0.000 0.239 511 G HA3 0.459 4.419 3.960 0.001 0.000 0.239 511 G C 0.081 174.900 174.900 -0.135 0.000 1.291 511 G CA 0.064 45.109 45.100 -0.092 0.000 0.863 511 G HN 0.520 nan 8.290 nan 0.000 0.560 512 E N 0.552 120.698 120.200 -0.091 0.000 2.313 512 E HA 0.195 4.545 4.350 0.001 0.000 0.272 512 E C 0.964 177.471 176.600 -0.154 0.000 1.038 512 E CA -0.785 55.561 56.400 -0.091 0.000 0.863 512 E CB 1.953 31.641 29.700 -0.020 0.000 1.060 512 E HN 0.180 nan 8.360 nan 0.000 0.402 513 V N 2.350 122.124 119.914 -0.232 0.000 2.407 513 V HA -0.200 3.921 4.120 0.001 0.000 0.245 513 V C 0.716 176.585 176.094 -0.375 0.000 1.041 513 V CA 1.450 63.465 62.300 -0.474 0.000 1.040 513 V CB -0.323 31.130 31.823 -0.616 0.000 0.671 513 V HN 0.682 nan 8.190 nan 0.000 0.455 514 Y N -0.924 119.330 120.300 -0.076 0.000 2.607 514 Y HA 0.353 4.903 4.550 0.001 0.000 0.266 514 Y C 0.565 176.337 175.900 -0.212 0.000 1.178 514 Y CA -0.954 56.995 58.100 -0.251 0.000 1.226 514 Y CB 0.162 38.522 38.460 -0.167 0.000 1.144 514 Y HN 0.142 nan 8.280 nan 0.000 0.528 515 D N 0.926 121.324 120.400 -0.003 0.000 2.352 515 D HA 0.081 4.721 4.640 0.001 0.000 0.245 515 D C 0.829 177.121 176.300 -0.013 0.000 1.224 515 D CA 0.221 54.224 54.000 0.006 0.000 0.879 515 D CB 0.731 41.538 40.800 0.012 0.000 1.057 515 D HN 0.298 nan 8.370 nan 0.000 0.491 516 M N 1.830 121.435 119.600 0.009 0.000 2.630 516 M HA -0.033 4.447 4.480 0.001 0.000 0.254 516 M C 0.563 176.881 176.300 0.031 0.000 1.092 516 M CA 0.463 55.789 55.300 0.043 0.000 1.087 516 M CB 0.319 32.982 32.600 0.105 0.000 1.453 516 M HN 0.235 nan 8.290 nan 0.000 0.509 517 D N 0.021 120.433 120.400 0.019 0.000 2.349 517 D HA -0.030 4.611 4.640 0.001 0.000 0.224 517 D C 0.936 177.240 176.300 0.005 0.000 1.029 517 D CA 0.768 54.776 54.000 0.014 0.000 0.879 517 D CB -0.109 40.699 40.800 0.013 0.000 0.906 517 D HN 0.306 nan 8.370 nan 0.000 0.528 518 N N -0.057 118.641 118.700 -0.003 0.000 2.177 518 N HA 0.141 4.881 4.740 0.001 0.000 0.218 518 N C -0.594 174.876 175.510 -0.067 0.000 1.182 518 N CA -0.003 53.036 53.050 -0.018 0.000 0.882 518 N CB 0.664 39.153 38.487 0.002 0.000 1.052 518 N HN -0.032 nan 8.380 nan 0.000 0.519 519 I N 1.130 121.665 120.570 -0.059 0.000 2.441 519 I HA 0.446 4.616 4.170 0.001 0.000 0.295 519 I C -0.248 175.858 176.117 -0.018 0.000 0.994 519 I CA -0.908 60.330 61.300 -0.104 0.000 1.144 519 I CB 1.420 39.405 38.000 -0.024 0.000 1.314 519 I HN -0.170 nan 8.210 nan 0.000 0.445 520 R N 4.786 125.281 120.500 -0.008 0.000 2.750 520 R HA 0.617 4.957 4.340 0.001 0.000 0.281 520 R C -1.182 175.170 176.300 0.086 0.000 0.972 520 R CA -1.009 55.135 56.100 0.073 0.000 0.912 520 R CB 2.203 32.584 30.300 0.134 0.000 1.187 520 R HN 0.278 nan 8.270 nan 0.000 0.464 521 V N 2.248 122.222 119.914 0.100 0.000 2.432 521 V HA 0.392 4.512 4.120 0.001 0.000 0.275 521 V C 0.561 176.719 176.094 0.106 0.000 1.043 521 V CA -0.325 62.041 62.300 0.111 0.000 0.925 521 V CB 1.264 33.125 31.823 0.063 0.000 0.985 521 V HN 0.964 nan 8.190 nan 0.000 0.466 522 T N 0.564 115.193 114.554 0.125 0.000 2.916 522 T HA 0.663 5.013 4.350 0.001 0.000 0.292 522 T C -0.065 174.737 174.700 0.171 0.000 1.055 522 T CA -0.507 61.645 62.100 0.087 0.000 1.009 522 T CB 1.862 70.684 68.868 -0.076 0.000 1.118 522 T HN 0.722 nan 8.240 nan 0.000 0.497 523 T N -0.687 113.929 114.554 0.103 0.000 2.874 523 T HA 0.430 4.780 4.350 0.001 0.000 0.281 523 T C -1.909 172.809 174.700 0.030 0.000 0.994 523 T CA -1.683 60.416 62.100 -0.002 0.000 1.015 523 T CB 0.562 69.402 68.868 -0.046 0.000 1.028 523 T HN 0.293 nan 8.240 nan 0.000 0.523 524 P HA -0.066 nan 4.420 nan 0.000 0.215 524 P C 1.560 178.884 177.300 0.041 0.000 1.153 524 P CA 0.967 64.094 63.100 0.045 0.000 0.853 524 P CB 0.053 31.753 31.700 0.000 0.000 0.788 525 K N 0.108 120.511 120.400 0.005 0.000 2.032 525 K HA -0.187 4.133 4.320 0.001 0.000 0.209 525 K C 2.241 178.847 176.600 0.011 0.000 1.048 525 K CA 1.606 57.894 56.287 0.001 0.000 0.927 525 K CB -0.627 31.865 32.500 -0.014 0.000 0.712 525 K HN -0.235 nan 8.250 nan 0.000 0.441 526 R N -0.553 119.957 120.500 0.017 0.000 2.090 526 R HA -0.038 4.303 4.340 0.001 0.000 0.228 526 R C 2.245 178.556 176.300 0.018 0.000 1.110 526 R CA 1.979 58.081 56.100 0.004 0.000 0.973 526 R CB -0.703 29.595 30.300 -0.003 0.000 0.869 526 R HN 0.600 nan 8.270 nan 0.000 0.440 527 H N -0.893 118.135 119.070 -0.070 0.000 2.395 527 H HA 0.034 4.590 4.556 0.001 0.000 0.299 527 H C 1.746 177.057 175.328 -0.029 0.000 1.070 527 H CA 1.388 57.383 56.048 -0.087 0.000 1.356 527 H CB 0.200 29.976 29.762 0.023 0.000 1.401 527 H HN 0.189 nan 8.280 nan 0.000 0.524 528 I N 0.586 121.175 120.570 0.032 0.000 2.439 528 I HA -0.215 3.956 4.170 0.001 0.000 0.251 528 I C 1.741 177.846 176.117 -0.020 0.000 1.139 528 I CA 0.837 62.128 61.300 -0.016 0.000 1.438 528 I CB -0.087 37.910 38.000 -0.005 0.000 1.085 528 I HN 0.244 nan 8.210 nan 0.000 0.427 529 D N 1.017 121.402 120.400 -0.025 0.000 2.144 529 D HA -0.109 4.532 4.640 0.001 0.000 0.200 529 D C 2.262 178.519 176.300 -0.072 0.000 0.978 529 D CA 1.231 55.209 54.000 -0.036 0.000 0.833 529 D CB -0.104 40.678 40.800 -0.031 0.000 0.961 529 D HN 0.297 nan 8.370 nan 0.000 0.470 530 I N 0.496 120.982 120.570 -0.139 0.000 2.208 530 I HA -0.239 3.931 4.170 0.001 0.000 0.245 530 I C 1.397 177.336 176.117 -0.296 0.000 1.097 530 I CA 1.148 62.287 61.300 -0.267 0.000 1.363 530 I CB -0.108 37.603 38.000 -0.481 0.000 1.051 530 I HN 0.118 nan 8.210 nan 0.000 0.413 531 H N 2.029 121.064 119.070 -0.058 0.000 2.537 531 H HA 0.229 4.786 4.556 0.001 0.000 0.295 531 H C -0.065 175.236 175.328 -0.045 0.000 1.054 531 H CA -0.105 55.912 56.048 -0.053 0.000 1.156 531 H CB 0.135 29.832 29.762 -0.109 0.000 1.468 531 H HN 0.146 nan 8.280 nan 0.000 0.551 532 R N 0.248 120.767 120.500 0.032 0.000 3.251 532 R HA -0.189 4.151 4.340 0.001 0.000 0.249 532 R C 1.084 177.394 176.300 0.017 0.000 0.949 532 R CA 0.758 56.868 56.100 0.017 0.000 0.645 532 R CB -2.702 27.611 30.300 0.021 0.000 1.065 532 R HN 0.810 nan 8.270 nan 0.000 0.452 533 G N -1.353 107.453 108.800 0.011 0.000 2.179 533 G HA2 -0.332 3.629 3.960 0.001 0.000 0.220 533 G HA3 -0.332 3.629 3.960 0.001 0.000 0.220 533 G C 0.147 175.044 174.900 -0.005 0.000 0.990 533 G CA 0.523 45.624 45.100 0.001 0.000 0.646 533 G HN 0.538 nan 8.290 nan 0.000 0.517 534 K N 0.000 120.399 120.400 -0.002 0.000 2.780 534 K HA 0.000 4.320 4.320 0.001 0.000 0.191 534 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 534 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 534 K HN 0.000 nan 8.250 nan 0.000 0.543