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 3fbd_1_D DATA FIRST_RESID 446 DATA SEQUENCE KRNKPGKATG KGKPVNNKWL NNAGKDLGSP VPDRIANKLR DKEFKSFQDF DATA SEQUENCE RKKFWEEVSK DPELSKQFSR NNNDRMKVGK APKTRTQDVS GKRTSFELHH DATA SEQUENCE EKPISQNGGV YDMDNISVVT PKRHIDIHRG K 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 446 K HA 0.000 nan 4.320 nan 0.000 0.191 446 K C 0.000 176.589 176.600 -0.018 0.000 0.988 446 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 446 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 447 R N -0.085 120.378 120.500 -0.063 0.000 2.276 447 R HA 0.120 4.460 4.340 -0.000 0.000 0.196 447 R C 0.341 176.690 176.300 0.082 0.000 0.961 447 R CA 1.140 57.192 56.100 -0.079 0.000 1.024 447 R CB -0.267 29.901 30.300 -0.220 0.000 0.940 447 R HN 0.142 nan 8.270 nan 0.000 0.480 448 N N 1.131 119.878 118.700 0.078 0.000 2.398 448 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 448 N C -0.656 174.932 175.510 0.131 0.000 1.122 448 N CA 0.014 53.132 53.050 0.113 0.000 0.866 448 N CB 0.311 38.843 38.487 0.075 0.000 0.970 448 N HN 0.301 nan 8.380 nan 0.000 0.462 449 K N 1.297 121.784 120.400 0.144 0.000 2.259 449 K HA 0.436 4.756 4.320 -0.000 0.000 0.249 449 K C -2.851 173.866 176.600 0.195 0.000 0.942 449 K CA -2.112 54.257 56.287 0.137 0.000 0.816 449 K CB 1.167 33.721 32.500 0.090 0.000 1.155 449 K HN -0.249 nan 8.250 nan 0.000 0.428 450 P HA -0.120 nan 4.420 nan 0.000 0.269 450 P C -0.195 177.121 177.300 0.027 0.000 1.185 450 P CA 0.418 63.583 63.100 0.108 0.000 0.769 450 P CB 0.466 32.196 31.700 0.050 0.000 0.809 451 G N 0.457 109.125 108.800 -0.220 0.000 2.846 451 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 451 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 451 G C -1.458 173.128 174.900 -0.524 0.000 1.242 451 G CA -0.327 44.429 45.100 -0.573 0.000 0.800 451 G HN 0.587 nan 8.290 nan 0.000 0.538 452 K N -0.041 120.028 120.400 -0.553 0.000 2.635 452 K HA 0.569 4.889 4.320 -0.000 0.000 0.266 452 K C -0.513 176.038 176.600 -0.083 0.000 1.033 452 K CA -0.320 55.832 56.287 -0.225 0.000 0.919 452 K CB 1.121 33.539 32.500 -0.137 0.000 1.289 452 K HN 0.975 nan 8.250 nan 0.000 0.463 453 A N 2.456 125.344 122.820 0.113 0.000 2.407 453 A HA 0.608 4.928 4.320 -0.000 0.000 0.248 453 A C 0.324 177.977 177.584 0.116 0.000 1.082 453 A CA 0.354 52.493 52.037 0.169 0.000 0.785 453 A CB 0.221 19.429 19.000 0.348 0.000 1.020 453 A HN 0.804 nan 8.150 nan 0.000 0.489 454 T N -1.772 112.836 114.554 0.090 0.000 2.754 454 T HA 0.865 5.215 4.350 -0.000 0.000 0.296 454 T C -0.053 174.689 174.700 0.070 0.000 1.205 454 T CA -0.060 62.082 62.100 0.070 0.000 1.009 454 T CB 1.211 70.106 68.868 0.045 0.000 1.368 454 T HN 2.638 nan 8.240 nan 0.000 0.509 455 G N 0.312 109.146 108.800 0.056 0.000 2.539 455 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 455 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 455 G C -0.431 174.501 174.900 0.052 0.000 1.258 455 G CA -0.081 45.051 45.100 0.052 0.000 0.846 455 G HN 0.855 nan 8.290 nan 0.000 0.647 456 K N 0.272 120.697 120.400 0.041 0.000 2.335 456 K HA 0.534 4.854 4.320 -0.000 0.000 0.195 456 K C 1.814 178.434 176.600 0.034 0.000 1.058 456 K CA 1.386 57.693 56.287 0.033 0.000 0.988 456 K CB 0.416 32.930 32.500 0.023 0.000 0.880 456 K HN 2.148 nan 8.250 nan 0.000 0.513 457 G N 1.085 109.911 108.800 0.043 0.000 2.509 457 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 457 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 457 G C -0.846 174.075 174.900 0.035 0.000 1.152 457 G CA -0.067 45.061 45.100 0.048 0.000 0.951 457 G HN 0.133 nan 8.290 nan 0.000 0.559 458 K N 0.400 120.813 120.400 0.021 0.000 2.639 458 K HA 0.382 4.701 4.320 -0.000 0.000 0.279 458 K C -2.999 173.596 176.600 -0.008 0.000 0.976 458 K CA -1.003 55.295 56.287 0.018 0.000 0.861 458 K CB 3.127 35.654 32.500 0.044 0.000 1.436 458 K HN 0.497 nan 8.250 nan 0.000 0.400 459 P HA 0.104 nan 4.420 nan 0.000 0.276 459 P C -0.693 176.597 177.300 -0.016 0.000 1.230 459 P CA -0.324 62.762 63.100 -0.024 0.000 0.776 459 P CB 0.896 32.590 31.700 -0.010 0.000 0.888 460 V N 0.929 120.811 119.914 -0.053 0.000 2.962 460 V HA 0.531 4.651 4.120 -0.000 0.000 0.313 460 V C 0.280 176.361 176.094 -0.021 0.000 1.099 460 V CA -1.039 61.242 62.300 -0.032 0.000 0.971 460 V CB 1.578 33.295 31.823 -0.176 0.000 1.028 460 V HN 0.718 nan 8.190 nan 0.000 0.430 461 N N 1.797 120.518 118.700 0.035 0.000 2.669 461 N HA 0.228 4.968 4.740 -0.000 0.000 0.306 461 N C 0.345 175.878 175.510 0.038 0.000 1.352 461 N CA -0.239 52.828 53.050 0.028 0.000 0.886 461 N CB 0.234 38.742 38.487 0.035 0.000 1.107 461 N HN 0.797 nan 8.380 nan 0.000 0.534 462 N N -0.368 118.351 118.700 0.032 0.000 2.276 462 N HA 0.032 4.772 4.740 -0.000 0.000 0.212 462 N C -0.624 174.901 175.510 0.025 0.000 1.127 462 N CA 0.035 53.099 53.050 0.024 0.000 0.834 462 N CB 0.116 38.608 38.487 0.007 0.000 1.014 462 N HN 0.453 nan 8.380 nan 0.000 0.491 463 K N 0.049 120.483 120.400 0.056 0.000 3.365 463 K HA 0.041 4.361 4.320 -0.000 0.000 0.187 463 K C -0.159 176.499 176.600 0.096 0.000 1.062 463 K CA -0.601 55.707 56.287 0.035 0.000 0.882 463 K CB -0.054 32.455 32.500 0.015 0.000 0.750 463 K HN 0.013 nan 8.250 nan 0.000 0.479 464 W N 1.556 122.815 121.300 -0.068 0.000 2.298 464 W HA -0.227 4.433 4.660 -0.000 0.000 0.328 464 W C 0.645 177.142 176.519 -0.037 0.000 1.259 464 W CA 1.599 58.922 57.345 -0.037 0.000 1.251 464 W CB -0.212 29.241 29.460 -0.012 0.000 1.161 464 W HN 0.194 nan 8.180 nan 0.000 0.466 465 L N 1.438 122.442 121.223 -0.364 0.000 2.715 465 L HA 0.067 4.407 4.340 -0.000 0.000 0.238 465 L C 1.506 178.243 176.870 -0.222 0.000 1.212 465 L CA 0.115 54.623 54.840 -0.552 0.000 1.017 465 L CB -1.240 40.315 42.059 -0.839 0.000 1.269 465 L HN 0.228 nan 8.230 nan 0.000 0.452 466 N N 1.050 119.687 118.700 -0.105 0.000 2.250 466 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 466 N C 0.765 176.265 175.510 -0.018 0.000 1.017 466 N CA 0.682 53.711 53.050 -0.035 0.000 0.866 466 N CB 0.152 38.632 38.487 -0.012 0.000 0.985 466 N HN 0.601 nan 8.380 nan 0.000 0.429 467 N N 0.725 119.409 118.700 -0.027 0.000 2.597 467 N HA 0.195 4.935 4.740 -0.000 0.000 0.269 467 N C 0.292 175.790 175.510 -0.020 0.000 1.204 467 N CA -0.226 52.820 53.050 -0.007 0.000 0.947 467 N CB 0.710 39.204 38.487 0.011 0.000 1.258 467 N HN 0.084 nan 8.380 nan 0.000 0.508 468 A N 0.003 122.807 122.820 -0.027 0.000 2.267 468 A HA 0.286 4.606 4.320 -0.000 0.000 0.213 468 A C 1.817 179.431 177.584 0.050 0.000 1.192 468 A CA 0.139 52.166 52.037 -0.016 0.000 0.851 468 A CB 0.100 19.062 19.000 -0.062 0.000 0.881 468 A HN 0.444 nan 8.150 nan 0.000 0.494 469 G N -0.418 108.413 108.800 0.052 0.000 3.393 469 G HA2 0.355 4.315 3.960 -0.000 0.000 0.255 469 G HA3 0.355 4.315 3.960 -0.000 0.000 0.255 469 G C 0.249 175.167 174.900 0.030 0.000 1.097 469 G CA -0.197 44.932 45.100 0.049 0.000 0.780 469 G HN 0.334 nan 8.290 nan 0.000 0.540 470 K N 0.716 121.131 120.400 0.025 0.000 2.426 470 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 470 K C -0.318 176.297 176.600 0.024 0.000 0.941 470 K CA -0.836 55.464 56.287 0.023 0.000 0.808 470 K CB 2.185 34.697 32.500 0.021 0.000 1.265 470 K HN -0.055 nan 8.250 nan 0.000 0.432 471 D N 0.052 120.468 120.400 0.027 0.000 3.771 471 D HA -0.284 4.356 4.640 -0.000 0.000 0.145 471 D C 0.413 176.738 176.300 0.041 0.000 0.892 471 D CA 1.357 55.377 54.000 0.033 0.000 1.080 471 D CB -0.337 40.482 40.800 0.033 0.000 0.498 471 D HN 0.269 nan 8.370 nan 0.000 0.499 472 L N 2.255 123.507 121.223 0.049 0.000 2.818 472 L HA 0.388 4.728 4.340 -0.000 0.000 0.243 472 L C 1.206 178.105 176.870 0.048 0.000 1.185 472 L CA 1.572 56.454 54.840 0.070 0.000 0.988 472 L CB 0.069 42.179 42.059 0.084 0.000 1.292 472 L HN 0.698 nan 8.230 nan 0.000 0.519 473 G N -0.663 108.152 108.800 0.026 0.000 2.752 473 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 473 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 473 G C -0.143 174.760 174.900 0.005 0.000 1.367 473 G CA -0.266 44.835 45.100 0.002 0.000 0.879 473 G HN 0.269 nan 8.290 nan 0.000 0.563 474 S N 3.142 118.816 115.700 -0.044 0.000 2.548 474 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 474 S C -1.386 173.293 174.600 0.131 0.000 1.315 474 S CA -0.151 58.050 58.200 0.002 0.000 1.050 474 S CB 1.669 64.705 63.200 -0.273 0.000 0.918 474 S HN 0.779 nan 8.310 nan 0.000 0.497 475 P HA 0.205 nan 4.420 nan 0.000 0.277 475 P C -0.779 176.731 177.300 0.350 0.000 1.271 475 P CA -0.569 62.661 63.100 0.217 0.000 0.795 475 P CB 0.480 32.272 31.700 0.153 0.000 1.101 476 V N 1.907 121.963 119.914 0.237 0.000 2.415 476 V HA 0.105 4.225 4.120 -0.000 0.000 0.267 476 V C -1.962 174.200 176.094 0.114 0.000 1.042 476 V CA -1.388 61.073 62.300 0.269 0.000 1.000 476 V CB -0.251 31.713 31.823 0.236 0.000 1.015 476 V HN 0.514 nan 8.190 nan 0.000 0.478 477 P HA -0.053 nan 4.420 nan 0.000 0.257 477 P C 0.400 177.629 177.300 -0.119 0.000 1.162 477 P CA 0.267 63.226 63.100 -0.234 0.000 0.762 477 P CB 0.393 31.756 31.700 -0.562 0.000 0.753 478 D N 4.332 124.686 120.400 -0.077 0.000 2.158 478 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 478 D C 1.658 177.921 176.300 -0.061 0.000 0.995 478 D CA 1.455 55.430 54.000 -0.042 0.000 0.846 478 D CB -0.626 40.157 40.800 -0.029 0.000 0.941 478 D HN 0.349 nan 8.370 nan 0.000 0.456 479 R N -0.173 120.265 120.500 -0.103 0.000 2.120 479 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 479 R C 2.025 178.254 176.300 -0.119 0.000 1.123 479 R CA 0.857 56.893 56.100 -0.107 0.000 0.975 479 R CB -0.110 30.110 30.300 -0.133 0.000 0.866 479 R HN 0.171 nan 8.270 nan 0.000 0.446 480 I N 0.662 121.135 120.570 -0.163 0.000 2.235 480 I HA -0.070 4.100 4.170 -0.000 0.000 0.241 480 I C 2.403 178.483 176.117 -0.061 0.000 1.085 480 I CA 1.304 62.500 61.300 -0.174 0.000 1.378 480 I CB -1.313 36.499 38.000 -0.313 0.000 1.076 480 I HN 0.298 nan 8.210 nan 0.000 0.415 481 A N 1.320 124.137 122.820 -0.005 0.000 1.971 481 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 481 A C 1.977 179.600 177.584 0.064 0.000 1.182 481 A CA 2.124 54.206 52.037 0.076 0.000 0.649 481 A CB -0.903 18.142 19.000 0.075 0.000 0.818 481 A HN 0.498 nan 8.150 nan 0.000 0.458 482 N N -0.303 118.409 118.700 0.020 0.000 2.272 482 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 482 N C 1.504 177.028 175.510 0.024 0.000 1.014 482 N CA 1.262 54.322 53.050 0.017 0.000 0.870 482 N CB -0.162 38.321 38.487 -0.006 0.000 0.975 482 N HN 0.534 nan 8.380 nan 0.000 0.433 483 K N 0.536 120.947 120.400 0.019 0.000 2.137 483 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 483 K C 2.053 178.701 176.600 0.079 0.000 1.052 483 K CA 0.325 56.627 56.287 0.025 0.000 0.961 483 K CB 0.034 32.529 32.500 -0.009 0.000 0.741 483 K HN 0.192 nan 8.250 nan 0.000 0.452 484 L N 0.547 121.857 121.223 0.145 0.000 2.270 484 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 484 L C 1.435 178.475 176.870 0.284 0.000 1.104 484 L CA 0.024 55.044 54.840 0.300 0.000 0.804 484 L CB -0.170 42.159 42.059 0.450 0.000 0.937 484 L HN 0.090 nan 8.230 nan 0.000 0.450 485 R N 1.466 122.078 120.500 0.188 0.000 2.644 485 R HA -0.161 4.179 4.340 -0.000 0.000 0.265 485 R C -0.287 176.063 176.300 0.084 0.000 0.985 485 R CA 0.536 56.718 56.100 0.137 0.000 1.097 485 R CB 0.056 30.406 30.300 0.083 0.000 0.931 485 R HN 0.215 nan 8.270 nan 0.000 0.419 486 D N 1.967 122.401 120.400 0.057 0.000 2.740 486 D HA -0.177 4.463 4.640 -0.000 0.000 0.231 486 D C -0.925 175.340 176.300 -0.058 0.000 1.194 486 D CA 1.354 55.353 54.000 -0.002 0.000 0.673 486 D CB -0.320 40.476 40.800 -0.007 0.000 0.995 486 D HN 0.352 nan 8.370 nan 0.000 0.411 487 K N 0.565 120.891 120.400 -0.122 0.000 2.469 487 K HA 0.445 4.765 4.320 -0.000 0.000 0.254 487 K C -0.113 176.149 176.600 -0.564 0.000 0.939 487 K CA -0.881 55.208 56.287 -0.329 0.000 0.812 487 K CB 1.917 34.179 32.500 -0.397 0.000 1.301 487 K HN -0.100 nan 8.250 nan 0.000 0.433 488 E N 1.169 121.060 120.200 -0.514 0.000 2.229 488 E HA 0.350 4.700 4.350 -0.000 0.000 0.283 488 E C -1.222 175.047 176.600 -0.550 0.000 1.030 488 E CA -0.103 56.044 56.400 -0.423 0.000 0.836 488 E CB 0.301 29.869 29.700 -0.220 0.000 1.068 488 E HN 0.210 nan 8.360 nan 0.000 0.401 489 F N 3.323 123.220 119.950 -0.087 0.000 2.467 489 F HA 0.322 4.849 4.527 -0.000 0.000 0.336 489 F C 1.302 177.132 175.800 0.050 0.000 1.123 489 F CA -0.912 57.107 58.000 0.032 0.000 0.964 489 F CB 1.609 40.705 39.000 0.158 0.000 1.136 489 F HN 0.313 nan 8.300 nan 0.000 0.447 490 K N 0.874 121.444 120.400 0.283 0.000 2.280 490 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 490 K C 0.384 177.130 176.600 0.244 0.000 1.047 490 K CA 0.866 57.273 56.287 0.200 0.000 0.942 490 K CB -0.214 32.379 32.500 0.154 0.000 0.739 490 K HN 0.805 nan 8.250 nan 0.000 0.457 491 S N -2.547 113.372 115.700 0.365 0.000 2.654 491 S HA 0.168 4.638 4.470 -0.000 0.000 0.267 491 S C 0.240 175.144 174.600 0.506 0.000 1.151 491 S CA -0.813 57.632 58.200 0.408 0.000 0.873 491 S CB -0.308 63.046 63.200 0.256 0.000 1.181 491 S HN -0.061 nan 8.310 nan 0.000 0.489 492 F N 1.414 121.466 119.950 0.169 0.000 2.335 492 F HA 0.199 4.726 4.527 -0.000 0.000 0.296 492 F C 2.686 178.552 175.800 0.110 0.000 1.091 492 F CA 1.858 59.854 58.000 -0.006 0.000 1.399 492 F CB -0.332 38.576 39.000 -0.153 0.000 1.067 492 F HN 0.834 nan 8.300 nan 0.000 0.520 493 Q N 0.160 120.033 119.800 0.122 0.000 2.061 493 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 493 Q C 1.969 177.966 176.000 -0.005 0.000 0.984 493 Q CA 2.248 58.069 55.803 0.030 0.000 0.846 493 Q CB -0.510 28.285 28.738 0.096 0.000 0.902 493 Q HN 0.401 nan 8.270 nan 0.000 0.421 494 D N -0.435 120.030 120.400 0.109 0.000 2.133 494 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 494 D C 1.615 177.965 176.300 0.083 0.000 0.997 494 D CA 1.222 55.322 54.000 0.166 0.000 0.840 494 D CB -0.378 40.609 40.800 0.312 0.000 0.947 494 D HN 0.405 nan 8.370 nan 0.000 0.452 495 F N 0.832 120.620 119.950 -0.270 0.000 2.113 495 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 495 F C 2.585 178.070 175.800 -0.525 0.000 1.103 495 F CA 1.506 59.081 58.000 -0.708 0.000 1.248 495 F CB -0.209 38.304 39.000 -0.812 0.000 0.999 495 F HN -0.176 nan 8.300 nan 0.000 0.475 496 R N 0.897 120.937 120.500 -0.767 0.000 2.096 496 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 496 R C 2.274 178.436 176.300 -0.231 0.000 1.139 496 R CA 1.920 57.636 56.100 -0.641 0.000 0.952 496 R CB -0.239 29.814 30.300 -0.410 0.000 0.854 496 R HN 0.204 nan 8.270 nan 0.000 0.436 497 K N 0.551 120.893 120.400 -0.097 0.000 2.020 497 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 497 K C 1.972 178.583 176.600 0.019 0.000 1.050 497 K CA 1.322 57.631 56.287 0.037 0.000 0.929 497 K CB -0.239 32.285 32.500 0.040 0.000 0.714 497 K HN 0.160 nan 8.250 nan 0.000 0.443 498 K N 0.452 120.824 120.400 -0.047 0.000 2.147 498 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 498 K C 2.033 178.566 176.600 -0.112 0.000 1.049 498 K CA 0.846 57.128 56.287 -0.010 0.000 0.936 498 K CB -0.507 32.084 32.500 0.152 0.000 0.722 498 K HN 0.193 nan 8.250 nan 0.000 0.446 499 F N -0.277 119.365 119.950 -0.514 0.000 2.053 499 F HA -0.162 4.365 4.527 -0.000 0.000 0.292 499 F C 2.016 177.600 175.800 -0.360 0.000 1.125 499 F CA 1.371 58.992 58.000 -0.632 0.000 1.193 499 F CB -0.493 37.828 39.000 -1.131 0.000 0.996 499 F HN -0.019 nan 8.300 nan 0.000 0.470 500 W N 1.111 122.450 121.300 0.065 0.000 2.364 500 W HA -0.126 4.534 4.660 -0.000 0.000 0.281 500 W C 2.258 178.684 176.519 -0.155 0.000 1.219 500 W CA 1.085 58.402 57.345 -0.045 0.000 1.220 500 W CB -0.338 29.146 29.460 0.041 0.000 1.127 500 W HN 0.138 nan 8.180 nan 0.000 0.556 501 E N -0.012 120.242 120.200 0.089 0.000 2.208 501 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 501 E C 1.924 178.493 176.600 -0.052 0.000 0.988 501 E CA 0.734 57.147 56.400 0.022 0.000 0.828 501 E CB -0.081 29.633 29.700 0.024 0.000 0.763 501 E HN 0.208 nan 8.360 nan 0.000 0.478 502 E N 0.331 120.446 120.200 -0.141 0.000 2.158 502 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 502 E C 2.171 178.637 176.600 -0.224 0.000 0.982 502 E CA 0.420 56.706 56.400 -0.189 0.000 0.823 502 E CB 0.130 29.675 29.700 -0.257 0.000 0.766 502 E HN 0.107 nan 8.360 nan 0.000 0.468 503 V N 1.727 121.477 119.914 -0.274 0.000 2.358 503 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 503 V C 2.451 178.501 176.094 -0.074 0.000 1.047 503 V CA 1.993 64.175 62.300 -0.196 0.000 1.035 503 V CB -0.624 31.170 31.823 -0.049 0.000 0.658 503 V HN 0.312 nan 8.190 nan 0.000 0.452 504 S N -0.572 115.096 115.700 -0.053 0.000 2.474 504 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 504 S C 1.843 176.429 174.600 -0.022 0.000 0.997 504 S CA 1.081 59.263 58.200 -0.031 0.000 0.949 504 S CB -0.306 62.876 63.200 -0.030 0.000 0.766 504 S HN 0.611 nan 8.310 nan 0.000 0.517 505 K N 1.078 121.452 120.400 -0.043 0.000 2.186 505 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 505 K C 0.501 177.078 176.600 -0.039 0.000 1.052 505 K CA 0.530 56.795 56.287 -0.037 0.000 0.965 505 K CB -0.099 32.373 32.500 -0.045 0.000 0.746 505 K HN 0.344 nan 8.250 nan 0.000 0.457 506 D N 1.466 121.829 120.400 -0.061 0.000 2.363 506 D HA 0.000 4.640 4.640 -0.000 0.000 0.263 506 D C -1.980 174.306 176.300 -0.024 0.000 1.258 506 D CA -1.631 52.330 54.000 -0.064 0.000 0.907 506 D CB 1.294 42.022 40.800 -0.120 0.000 1.107 506 D HN -0.084 nan 8.370 nan 0.000 0.495 507 P HA -0.180 nan 4.420 nan 0.000 0.216 507 P C 0.820 178.128 177.300 0.014 0.000 1.157 507 P CA 1.291 64.392 63.100 0.003 0.000 0.880 507 P CB 0.406 32.103 31.700 -0.006 0.000 0.791 508 E N -0.937 119.259 120.200 -0.006 0.000 2.107 508 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 508 E C 2.061 178.675 176.600 0.023 0.000 0.982 508 E CA 0.835 57.233 56.400 -0.003 0.000 0.809 508 E CB -1.054 28.627 29.700 -0.032 0.000 0.756 508 E HN 0.207 nan 8.360 nan 0.000 0.459 509 L N 0.201 121.436 121.223 0.020 0.000 2.056 509 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 509 L C 2.284 179.346 176.870 0.321 0.000 1.078 509 L CA 0.951 55.864 54.840 0.121 0.000 0.749 509 L CB -0.405 41.656 42.059 0.003 0.000 0.901 509 L HN 0.100 nan 8.230 nan 0.000 0.433 510 S N 0.124 115.965 115.700 0.236 0.000 2.365 510 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 510 S C 1.837 176.605 174.600 0.279 0.000 1.037 510 S CA 1.367 59.740 58.200 0.287 0.000 1.060 510 S CB -0.247 63.033 63.200 0.133 0.000 0.974 510 S HN 0.309 nan 8.310 nan 0.000 0.427 511 K N 1.598 122.082 120.400 0.140 0.000 2.259 511 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 511 K C 1.780 178.413 176.600 0.055 0.000 1.044 511 K CA 1.325 57.663 56.287 0.085 0.000 0.931 511 K CB -0.706 31.820 32.500 0.043 0.000 0.726 511 K HN 0.581 nan 8.250 nan 0.000 0.467 512 Q N -0.761 119.051 119.800 0.020 0.000 2.436 512 Q HA 0.020 4.360 4.340 -0.000 0.000 0.209 512 Q C -0.050 175.667 176.000 -0.472 0.000 0.965 512 Q CA 0.492 56.150 55.803 -0.242 0.000 0.910 512 Q CB 0.046 28.567 28.738 -0.362 0.000 0.980 512 Q HN 0.196 nan 8.270 nan 0.000 0.491 513 F N -0.611 119.387 119.950 0.079 0.000 2.575 513 F HA 0.253 4.780 4.527 -0.000 0.000 0.330 513 F C 0.684 176.512 175.800 0.045 0.000 1.056 513 F CA -1.263 56.778 58.000 0.069 0.000 0.964 513 F CB 1.090 40.137 39.000 0.078 0.000 1.258 513 F HN -0.231 nan 8.300 nan 0.000 0.484 514 S N 0.314 116.163 115.700 0.248 0.000 2.614 514 S HA 0.293 4.763 4.470 -0.000 0.000 0.265 514 S C 1.162 175.832 174.600 0.117 0.000 1.303 514 S CA -0.662 57.618 58.200 0.134 0.000 1.000 514 S CB 1.215 64.471 63.200 0.095 0.000 0.935 514 S HN 0.789 nan 8.310 nan 0.000 0.551 515 R N 1.382 121.925 120.500 0.072 0.000 2.096 515 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 515 R C 1.832 178.153 176.300 0.036 0.000 1.127 515 R CA 2.027 58.158 56.100 0.051 0.000 0.968 515 R CB -0.778 29.542 30.300 0.034 0.000 0.861 515 R HN 0.878 nan 8.270 nan 0.000 0.440 516 N N 0.251 118.970 118.700 0.033 0.000 2.036 516 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 516 N C 1.383 176.893 175.510 0.001 0.000 1.037 516 N CA 1.740 54.797 53.050 0.013 0.000 0.855 516 N CB -0.201 38.293 38.487 0.012 0.000 1.033 516 N HN 0.240 nan 8.380 nan 0.000 0.423 517 N N 0.507 119.222 118.700 0.026 0.000 2.244 517 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 517 N C 1.020 176.483 175.510 -0.078 0.000 1.016 517 N CA 0.826 53.864 53.050 -0.020 0.000 0.866 517 N CB -0.366 38.161 38.487 0.066 0.000 0.980 517 N HN 0.318 nan 8.380 nan 0.000 0.430 518 N N 0.752 119.443 118.700 -0.014 0.000 2.244 518 N HA -0.081 4.658 4.740 -0.000 0.000 0.183 518 N C 0.950 176.437 175.510 -0.039 0.000 1.016 518 N CA 0.809 53.840 53.050 -0.032 0.000 0.866 518 N CB 0.019 38.522 38.487 0.026 0.000 0.980 518 N HN 0.152 nan 8.380 nan 0.000 0.430 519 D N 0.415 120.800 120.400 -0.025 0.000 2.097 519 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 519 D C 1.901 178.176 176.300 -0.043 0.000 0.989 519 D CA 1.029 55.014 54.000 -0.025 0.000 0.827 519 D CB -0.056 40.734 40.800 -0.017 0.000 0.966 519 D HN 0.267 nan 8.370 nan 0.000 0.456 520 R N -0.193 120.266 120.500 -0.069 0.000 2.066 520 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 520 R C 2.504 178.741 176.300 -0.104 0.000 1.131 520 R CA 0.906 56.950 56.100 -0.093 0.000 0.955 520 R CB -0.263 29.957 30.300 -0.134 0.000 0.851 520 R HN 0.199 nan 8.270 nan 0.000 0.432 521 M N 0.680 120.197 119.600 -0.137 0.000 2.279 521 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 521 M C 1.807 178.094 176.300 -0.021 0.000 1.062 521 M CA 1.561 56.803 55.300 -0.097 0.000 1.099 521 M CB -0.061 32.448 32.600 -0.152 0.000 1.394 521 M HN 0.042 nan 8.290 nan 0.000 0.426 522 K N -0.054 120.328 120.400 -0.029 0.000 2.362 522 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 522 K C 1.248 177.849 176.600 0.002 0.000 1.046 522 K CA 1.045 57.327 56.287 -0.010 0.000 0.952 522 K CB -0.044 32.450 32.500 -0.010 0.000 0.753 522 K HN 0.378 nan 8.250 nan 0.000 0.466 523 V N -3.435 116.477 119.914 -0.003 0.000 3.006 523 V HA 0.441 4.561 4.120 -0.000 0.000 0.357 523 V C 0.602 176.711 176.094 0.024 0.000 1.377 523 V CA 0.094 62.399 62.300 0.008 0.000 1.198 523 V CB -0.078 31.744 31.823 -0.001 0.000 1.216 523 V HN 0.322 nan 8.190 nan 0.000 0.520 524 G N 0.838 109.669 108.800 0.051 0.000 2.155 524 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 524 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 524 G C 0.172 175.121 174.900 0.082 0.000 0.983 524 G CA 0.694 45.856 45.100 0.103 0.000 0.676 524 G HN 0.670 nan 8.290 nan 0.000 0.528 525 K N 0.501 120.888 120.400 -0.021 0.000 2.143 525 K HA 0.684 5.004 4.320 -0.000 0.000 0.272 525 K C 0.774 177.165 176.600 -0.349 0.000 1.001 525 K CA -0.047 56.175 56.287 -0.108 0.000 0.915 525 K CB 1.511 33.947 32.500 -0.105 0.000 1.047 525 K HN 0.436 nan 8.250 nan 0.000 0.458 526 A N 3.927 126.455 122.820 -0.486 0.000 2.425 526 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 526 A C -2.261 174.905 177.584 -0.697 0.000 1.077 526 A CA -1.100 50.307 52.037 -1.050 0.000 0.781 526 A CB -0.253 18.442 19.000 -0.509 0.000 1.020 526 A HN 0.398 nan 8.150 nan 0.000 0.494 527 P HA 0.260 nan 4.420 nan 0.000 0.274 527 P C -0.535 176.697 177.300 -0.114 0.000 1.231 527 P CA -0.286 62.622 63.100 -0.319 0.000 0.790 527 P CB 0.511 32.068 31.700 -0.238 0.000 0.951 528 K N 1.023 121.371 120.400 -0.086 0.000 2.185 528 K HA 0.411 4.731 4.320 -0.000 0.000 0.271 528 K C 0.460 176.907 176.600 -0.255 0.000 1.013 528 K CA 0.028 56.216 56.287 -0.165 0.000 0.943 528 K CB 0.221 32.663 32.500 -0.098 0.000 0.998 528 K HN 0.314 nan 8.250 nan 0.000 0.468 529 T N 1.500 115.752 114.554 -0.503 0.000 2.923 529 T HA 0.387 4.737 4.350 -0.000 0.000 0.281 529 T C -0.429 174.119 174.700 -0.253 0.000 0.995 529 T CA -0.792 60.914 62.100 -0.658 0.000 0.985 529 T CB 0.474 68.729 68.868 -1.021 0.000 1.114 529 T HN 0.453 nan 8.240 nan 0.000 0.548 530 R N 1.634 122.046 120.500 -0.148 0.000 2.570 530 R HA 0.094 4.434 4.340 -0.000 0.000 0.277 530 R C 1.891 178.137 176.300 -0.090 0.000 1.039 530 R CA 0.428 56.486 56.100 -0.070 0.000 1.065 530 R CB 0.172 30.458 30.300 -0.025 0.000 0.964 530 R HN 0.902 nan 8.270 nan 0.000 0.428 531 T N -0.521 113.994 114.554 -0.065 0.000 2.822 531 T HA -0.266 4.084 4.350 -0.000 0.000 0.270 531 T C 1.625 176.294 174.700 -0.052 0.000 1.064 531 T CA 1.673 63.737 62.100 -0.060 0.000 1.131 531 T CB -0.129 68.713 68.868 -0.042 0.000 0.858 531 T HN 0.742 nan 8.240 nan 0.000 0.483 532 Q N 0.814 120.589 119.800 -0.041 0.000 2.297 532 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 532 Q C 1.097 177.075 176.000 -0.038 0.000 0.962 532 Q CA 1.169 56.953 55.803 -0.032 0.000 0.879 532 Q CB -0.226 28.501 28.738 -0.020 0.000 0.947 532 Q HN 0.390 nan 8.270 nan 0.000 0.462 533 D N 1.420 121.786 120.400 -0.057 0.000 2.340 533 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 533 D C 1.011 177.257 176.300 -0.089 0.000 1.039 533 D CA 0.290 54.250 54.000 -0.066 0.000 0.866 533 D CB 0.277 41.026 40.800 -0.085 0.000 0.913 533 D HN 0.300 nan 8.370 nan 0.000 0.523 534 V N -1.469 118.391 119.914 -0.090 0.000 3.641 534 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 534 V C 0.333 176.394 176.094 -0.054 0.000 1.027 534 V CA -0.543 61.703 62.300 -0.089 0.000 1.032 534 V CB 1.501 33.272 31.823 -0.088 0.000 1.238 534 V HN -0.049 nan 8.190 nan 0.000 0.439 535 S N 0.502 116.174 115.700 -0.048 0.000 2.385 535 S HA 0.597 5.066 4.470 -0.000 0.000 0.191 535 S C 0.145 174.727 174.600 -0.031 0.000 1.196 535 S CA 0.713 58.895 58.200 -0.031 0.000 1.178 535 S CB -0.155 63.032 63.200 -0.021 0.000 1.258 535 S HN 2.706 nan 8.310 nan 0.000 0.430 536 G N 5.155 113.937 108.800 -0.029 0.000 2.561 536 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.289 536 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.289 536 G C 0.434 175.315 174.900 -0.031 0.000 1.169 536 G CA 0.431 45.515 45.100 -0.026 0.000 0.980 536 G HN 0.611 nan 8.290 nan 0.000 0.550 537 K N 1.464 121.847 120.400 -0.028 0.000 2.487 537 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 537 K C 1.185 177.765 176.600 -0.034 0.000 1.027 537 K CA 0.142 56.411 56.287 -0.029 0.000 1.054 537 K CB 0.215 32.702 32.500 -0.023 0.000 0.824 537 K HN 0.388 nan 8.250 nan 0.000 0.510 538 R N 1.551 122.030 120.500 -0.035 0.000 2.235 538 R HA 0.075 4.415 4.340 -0.000 0.000 0.338 538 R C 0.516 176.778 176.300 -0.064 0.000 1.087 538 R CA 0.175 56.253 56.100 -0.036 0.000 0.948 538 R CB 0.394 30.680 30.300 -0.023 0.000 1.099 538 R HN 0.093 nan 8.270 nan 0.000 0.483 539 T N -2.739 111.764 114.554 -0.084 0.000 3.144 539 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 539 T C 0.363 174.946 174.700 -0.195 0.000 0.966 539 T CA -0.316 61.705 62.100 -0.131 0.000 0.907 539 T CB 0.603 69.408 68.868 -0.106 0.000 1.152 539 T HN 0.139 nan 8.240 nan 0.000 0.532 540 S N 1.283 116.887 115.700 -0.160 0.000 2.501 540 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 540 S C -0.632 173.889 174.600 -0.132 0.000 1.096 540 S CA -0.658 57.432 58.200 -0.182 0.000 1.063 540 S CB 0.512 63.647 63.200 -0.109 0.000 1.042 540 S HN 0.313 nan 8.310 nan 0.000 0.494 541 F N 2.581 122.491 119.950 -0.068 0.000 2.623 541 F HA 0.054 4.581 4.527 -0.000 0.000 0.383 541 F C 1.293 177.173 175.800 0.135 0.000 1.077 541 F CA 0.458 58.476 58.000 0.030 0.000 1.268 541 F CB 0.162 39.196 39.000 0.058 0.000 1.053 541 F HN 0.514 nan 8.300 nan 0.000 0.571 542 E N 3.499 123.893 120.200 0.324 0.000 2.212 542 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 542 E C -0.909 175.801 176.600 0.183 0.000 0.956 542 E CA -0.965 55.596 56.400 0.267 0.000 0.825 542 E CB 1.853 31.710 29.700 0.261 0.000 1.167 542 E HN 0.402 nan 8.360 nan 0.000 0.400 543 L N 2.379 123.704 121.223 0.170 0.000 2.312 543 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 543 L C -0.133 176.762 176.870 0.043 0.000 1.070 543 L CA -0.492 54.367 54.840 0.033 0.000 0.805 543 L CB 0.393 42.465 42.059 0.023 0.000 1.174 543 L HN 0.493 nan 8.230 nan 0.000 0.434 544 H N 1.325 120.264 119.070 -0.217 0.000 2.621 544 H HA 0.457 5.013 4.556 -0.000 0.000 0.360 544 H C -1.219 173.939 175.328 -0.283 0.000 1.163 544 H CA -0.798 55.124 56.048 -0.210 0.000 1.194 544 H CB 1.136 30.719 29.762 -0.298 0.000 1.649 544 H HN 0.445 nan 8.280 nan 0.000 0.532 545 H N 1.825 120.508 119.070 -0.645 0.000 2.476 545 H HA 0.144 4.700 4.556 -0.000 0.000 0.328 545 H C 0.940 175.765 175.328 -0.837 0.000 1.073 545 H CA -0.295 55.416 56.048 -0.561 0.000 1.229 545 H CB 1.598 31.143 29.762 -0.360 0.000 1.432 545 H HN 0.819 nan 8.280 nan 0.000 0.477 546 E N 2.698 122.665 120.200 -0.387 0.000 2.031 546 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 546 E C 0.276 176.809 176.600 -0.112 0.000 0.994 546 E CA 1.003 57.266 56.400 -0.228 0.000 0.800 546 E CB 0.308 29.951 29.700 -0.094 0.000 0.752 546 E HN 0.232 nan 8.360 nan 0.000 0.447 547 K N 1.449 121.805 120.400 -0.072 0.000 2.268 547 K HA 0.239 4.559 4.320 -0.000 0.000 0.276 547 K C -2.594 173.982 176.600 -0.039 0.000 1.080 547 K CA -2.750 53.517 56.287 -0.032 0.000 0.910 547 K CB 1.363 33.849 32.500 -0.024 0.000 1.163 547 K HN -0.102 nan 8.250 nan 0.000 0.465 548 P HA -0.143 nan 4.420 nan 0.000 0.266 548 P C 0.613 177.849 177.300 -0.107 0.000 1.180 548 P CA 0.061 63.143 63.100 -0.030 0.000 0.765 548 P CB 0.410 32.127 31.700 0.028 0.000 0.806 549 I N 1.546 121.988 120.570 -0.214 0.000 2.394 549 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 549 I C 1.976 178.007 176.117 -0.142 0.000 1.136 549 I CA 2.013 63.157 61.300 -0.261 0.000 1.425 549 I CB -1.555 36.208 38.000 -0.396 0.000 1.079 549 I HN 0.379 nan 8.210 nan 0.000 0.425 550 S N 0.387 116.029 115.700 -0.098 0.000 2.436 550 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 550 S C 1.511 176.088 174.600 -0.038 0.000 1.014 550 S CA 0.331 58.498 58.200 -0.057 0.000 0.950 550 S CB -0.394 62.787 63.200 -0.033 0.000 0.784 550 S HN 0.543 nan 8.310 nan 0.000 0.504 551 Q N 1.786 121.565 119.800 -0.035 0.000 2.225 551 Q HA 0.254 4.594 4.340 -0.000 0.000 0.222 551 Q C -0.360 175.622 176.000 -0.030 0.000 0.887 551 Q CA -0.357 55.433 55.803 -0.022 0.000 0.958 551 Q CB -0.232 28.501 28.738 -0.008 0.000 1.058 551 Q HN 0.571 nan 8.270 nan 0.000 0.459 552 N N 0.723 119.397 118.700 -0.044 0.000 2.708 552 N HA -0.128 4.612 4.740 -0.000 0.000 0.255 552 N C -0.851 174.634 175.510 -0.042 0.000 1.046 552 N CA 0.694 53.719 53.050 -0.043 0.000 0.715 552 N CB -0.759 37.712 38.487 -0.025 0.000 0.895 552 N HN 0.481 nan 8.380 nan 0.000 0.545 553 G N -0.567 108.193 108.800 -0.066 0.000 2.491 553 G HA2 0.651 4.611 3.960 -0.000 0.000 0.327 553 G HA3 0.651 4.611 3.960 -0.000 0.000 0.327 553 G C 0.359 175.229 174.900 -0.051 0.000 1.189 553 G CA -0.016 45.054 45.100 -0.050 0.000 0.956 553 G HN 0.383 nan 8.290 nan 0.000 0.491 554 G N -0.898 107.896 108.800 -0.011 0.000 2.354 554 G HA2 0.350 4.310 3.960 -0.000 0.000 0.266 554 G HA3 0.350 4.310 3.960 -0.000 0.000 0.266 554 G C 0.909 175.813 174.900 0.007 0.000 1.242 554 G CA -0.310 44.799 45.100 0.014 0.000 0.923 554 G HN 0.459 nan 8.290 nan 0.000 0.476 555 V N 2.666 122.556 119.914 -0.040 0.000 2.515 555 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 555 V C 0.973 176.874 176.094 -0.322 0.000 1.058 555 V CA 1.324 63.467 62.300 -0.262 0.000 1.064 555 V CB -0.633 30.995 31.823 -0.325 0.000 0.675 555 V HN 0.788 nan 8.190 nan 0.000 0.461 556 Y N -1.171 119.070 120.300 -0.097 0.000 2.713 556 Y HA 0.380 4.930 4.550 -0.000 0.000 0.269 556 Y C 0.361 176.139 175.900 -0.204 0.000 1.106 556 Y CA -0.969 56.959 58.100 -0.287 0.000 1.174 556 Y CB 0.372 38.676 38.460 -0.260 0.000 1.186 556 Y HN 0.109 nan 8.280 nan 0.000 0.555 557 D N 1.081 121.487 120.400 0.010 0.000 2.483 557 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 557 D C 1.110 177.404 176.300 -0.011 0.000 1.173 557 D CA 0.065 54.073 54.000 0.013 0.000 0.964 557 D CB 0.376 41.186 40.800 0.017 0.000 1.046 557 D HN 0.336 nan 8.370 nan 0.000 0.517 558 M N 0.923 120.532 119.600 0.016 0.000 2.419 558 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 558 M C 0.601 176.924 176.300 0.039 0.000 1.073 558 M CA 1.133 56.470 55.300 0.060 0.000 1.056 558 M CB 0.067 32.753 32.600 0.143 0.000 1.394 558 M HN 0.283 nan 8.290 nan 0.000 0.444 559 D N -0.509 119.906 120.400 0.024 0.000 2.340 559 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 559 D C 0.998 177.293 176.300 -0.008 0.000 1.039 559 D CA 0.454 54.464 54.000 0.017 0.000 0.866 559 D CB -0.173 40.639 40.800 0.021 0.000 0.913 559 D HN 0.541 nan 8.370 nan 0.000 0.523 560 N N 0.156 118.836 118.700 -0.034 0.000 2.171 560 N HA 0.085 4.825 4.740 -0.000 0.000 0.212 560 N C 0.098 175.510 175.510 -0.164 0.000 1.184 560 N CA -0.071 52.936 53.050 -0.072 0.000 0.888 560 N CB 1.334 39.795 38.487 -0.043 0.000 1.038 560 N HN 0.005 nan 8.380 nan 0.000 0.517 561 I N 0.856 121.338 120.570 -0.146 0.000 2.707 561 I HA 0.321 4.491 4.170 -0.000 0.000 0.309 561 I C -0.427 175.624 176.117 -0.111 0.000 1.001 561 I CA -0.609 60.560 61.300 -0.218 0.000 1.129 561 I CB 1.975 39.871 38.000 -0.173 0.000 1.308 561 I HN 0.008 nan 8.210 nan 0.000 0.466 562 S N 2.394 118.020 115.700 -0.124 0.000 2.578 562 S HA 0.388 4.858 4.470 -0.000 0.000 0.285 562 S C -1.167 173.393 174.600 -0.066 0.000 1.126 562 S CA -0.971 57.203 58.200 -0.043 0.000 0.878 562 S CB 1.014 64.212 63.200 -0.004 0.000 1.091 562 S HN 0.233 nan 8.310 nan 0.000 0.450 563 V N 2.851 122.731 119.914 -0.057 0.000 2.488 563 V HA 0.622 4.742 4.120 -0.000 0.000 0.277 563 V C 0.728 176.795 176.094 -0.045 0.000 1.046 563 V CA 0.183 62.442 62.300 -0.067 0.000 0.986 563 V CB 0.340 32.054 31.823 -0.182 0.000 0.989 563 V HN 1.229 nan 8.190 nan 0.000 0.475 564 V N 1.967 121.898 119.914 0.028 0.000 3.156 564 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 564 V C -0.077 176.137 176.094 0.201 0.000 1.208 564 V CA -0.444 61.882 62.300 0.043 0.000 1.063 564 V CB 2.192 33.948 31.823 -0.112 0.000 1.098 564 V HN 0.822 nan 8.190 nan 0.000 0.452 565 T N -2.429 112.212 114.554 0.145 0.000 2.943 565 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 565 T C -2.076 172.664 174.700 0.067 0.000 1.015 565 T CA -1.792 60.370 62.100 0.102 0.000 1.042 565 T CB 1.501 70.400 68.868 0.052 0.000 1.055 565 T HN 0.545 nan 8.240 nan 0.000 0.500 566 P HA -0.053 nan 4.420 nan 0.000 0.217 566 P C 1.693 179.020 177.300 0.046 0.000 1.150 566 P CA 0.698 63.830 63.100 0.053 0.000 0.832 566 P CB 0.118 31.813 31.700 -0.008 0.000 0.787 567 K N 0.042 120.450 120.400 0.013 0.000 2.057 567 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 567 K C 2.197 178.816 176.600 0.033 0.000 1.049 567 K CA 1.438 57.732 56.287 0.012 0.000 0.931 567 K CB -0.427 32.071 32.500 -0.003 0.000 0.714 567 K HN -0.124 nan 8.250 nan 0.000 0.440 568 R N -0.150 120.376 120.500 0.043 0.000 2.115 568 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 568 R C 2.106 178.451 176.300 0.075 0.000 1.100 568 R CA 1.628 57.756 56.100 0.046 0.000 0.980 568 R CB -0.654 29.667 30.300 0.035 0.000 0.875 568 R HN 0.437 nan 8.270 nan 0.000 0.445 569 H N -0.848 118.196 119.070 -0.044 0.000 2.423 569 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 569 H C 1.172 176.465 175.328 -0.059 0.000 1.075 569 H CA 1.040 57.029 56.048 -0.098 0.000 1.342 569 H CB 0.328 30.039 29.762 -0.084 0.000 1.395 569 H HN 0.112 nan 8.280 nan 0.000 0.530 570 I N 1.090 121.700 120.570 0.066 0.000 2.394 570 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 570 I C 1.615 177.758 176.117 0.042 0.000 1.136 570 I CA 1.116 62.428 61.300 0.020 0.000 1.425 570 I CB -0.831 37.174 38.000 0.010 0.000 1.079 570 I HN 0.351 nan 8.210 nan 0.000 0.425 571 D N 0.517 120.942 120.400 0.042 0.000 2.162 571 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 571 D C 2.421 178.743 176.300 0.037 0.000 0.967 571 D CA 0.742 54.760 54.000 0.031 0.000 0.840 571 D CB 0.234 41.048 40.800 0.024 0.000 0.972 571 D HN 0.271 nan 8.370 nan 0.000 0.482 572 I N 0.574 121.176 120.570 0.053 0.000 2.127 572 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 572 I C 2.186 178.350 176.117 0.079 0.000 1.075 572 I CA 1.146 62.479 61.300 0.056 0.000 1.334 572 I CB -0.347 37.661 38.000 0.014 0.000 1.040 572 I HN 0.032 nan 8.210 nan 0.000 0.405 573 H N 2.118 121.170 119.070 -0.028 0.000 2.568 573 H HA -0.074 4.482 4.556 -0.000 0.000 0.281 573 H C 0.806 176.121 175.328 -0.021 0.000 1.028 573 H CA 0.612 56.639 56.048 -0.036 0.000 1.199 573 H CB -0.126 29.573 29.762 -0.106 0.000 1.352 573 H HN 0.352 nan 8.280 nan 0.000 0.605 574 R N -1.939 118.518 120.500 -0.073 0.000 2.593 574 R HA 0.292 4.632 4.340 -0.000 0.000 0.258 574 R C 0.396 176.666 176.300 -0.050 0.000 1.410 574 R CA 0.046 56.086 56.100 -0.101 0.000 1.537 574 R CB -0.626 29.637 30.300 -0.061 0.000 1.362 574 R HN 0.161 nan 8.270 nan 0.000 0.734 575 G N 1.820 110.594 108.800 -0.043 0.000 2.203 575 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 575 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 575 G C -0.185 174.714 174.900 -0.002 0.000 1.012 575 G CA 0.780 45.869 45.100 -0.018 0.000 0.749 575 G HN 0.690 nan 8.290 nan 0.000 0.512 576 K N 0.000 120.404 120.400 0.007 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.296 56.287 0.015 0.000 0.838 576 K CB 0.000 32.512 32.500 0.020 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543