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 3e9t_1_D DATA FIRST_RESID 442 DATA SEQUENCE IRMYFEPGHY TVMENCGEFE VRVVRRGDIS TYASVEYETQ DGTASAGTDF DATA SEQUENCE VGRKGLLSFP PGVDEQRFRI EVIDXXXXXE DECFYIRLFN PSEGVKLAVP DATA SEQUENCE MIATVMIL 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 442 I HA 0.000 nan 4.170 nan 0.000 0.288 442 I C 0.000 176.081 176.117 -0.060 0.000 1.063 442 I CA 0.000 61.257 61.300 -0.073 0.000 1.566 442 I CB 0.000 37.928 38.000 -0.120 0.000 1.214 443 R N 5.701 126.175 120.500 -0.043 0.000 2.664 443 R HA 0.839 5.168 4.340 -0.018 0.000 0.286 443 R C -1.075 175.202 176.300 -0.038 0.000 0.967 443 R CA -0.842 55.265 56.100 0.012 0.000 0.933 443 R CB 2.142 32.510 30.300 0.112 0.000 1.146 443 R HN 0.614 nan 8.270 nan 0.000 0.468 444 M N 2.660 122.252 119.600 -0.014 0.000 2.457 444 M HA 0.507 4.976 4.480 -0.018 0.000 0.300 444 M C -1.443 174.889 176.300 0.052 0.000 1.141 444 M CA -0.867 54.348 55.300 -0.142 0.000 0.901 444 M CB 2.388 34.831 32.600 -0.262 0.000 1.687 444 M HN 0.631 nan 8.290 nan 0.000 0.449 445 Y N -1.073 119.160 120.300 -0.113 0.000 2.677 445 Y HA 0.622 5.161 4.550 -0.018 0.000 0.334 445 Y C -1.645 174.222 175.900 -0.055 0.000 1.196 445 Y CA -1.715 56.344 58.100 -0.069 0.000 1.059 445 Y CB 0.620 39.093 38.460 0.022 0.000 1.315 445 Y HN 0.449 nan 8.280 nan 0.000 0.455 446 F N 1.735 121.838 119.950 0.256 0.000 2.529 446 F HA 0.337 4.852 4.527 -0.019 0.000 0.365 446 F C 0.484 176.419 175.800 0.225 0.000 1.102 446 F CA 0.594 58.718 58.000 0.207 0.000 1.271 446 F CB 0.775 39.917 39.000 0.238 0.000 1.120 446 F HN 0.601 nan 8.300 nan 0.000 0.579 447 E N 5.007 125.410 120.200 0.338 0.000 2.404 447 E HA 0.302 4.641 4.350 -0.018 0.000 0.298 447 E C -2.792 173.905 176.600 0.162 0.000 0.908 447 E CA -2.193 54.343 56.400 0.225 0.000 0.808 447 E CB 1.508 31.319 29.700 0.185 0.000 1.380 447 E HN 0.164 nan 8.360 nan 0.000 0.392 448 P HA 0.106 nan 4.420 nan 0.000 0.269 448 P C 0.547 177.811 177.300 -0.061 0.000 1.215 448 P CA 0.152 63.171 63.100 -0.134 0.000 0.780 448 P CB 0.910 32.279 31.700 -0.552 0.000 0.898 449 G N -0.097 108.683 108.800 -0.033 0.000 2.683 449 G HA2 -0.036 3.913 3.960 -0.018 0.000 0.213 449 G HA3 -0.036 3.913 3.960 -0.018 0.000 0.213 449 G C -0.035 174.796 174.900 -0.115 0.000 1.142 449 G CA 0.674 45.793 45.100 0.032 0.000 0.793 449 G HN 0.579 nan 8.290 nan 0.000 0.534 450 H N -1.306 117.521 119.070 -0.404 0.000 2.600 450 H HA 0.611 5.157 4.556 -0.017 0.000 0.357 450 H C -1.784 173.136 175.328 -0.680 0.000 1.106 450 H CA -0.860 54.963 56.048 -0.375 0.000 1.193 450 H CB 1.488 31.111 29.762 -0.232 0.000 1.594 450 H HN 0.029 nan 8.280 nan 0.000 0.526 451 Y N 2.491 122.510 120.300 -0.468 0.000 2.391 451 Y HA 0.366 4.906 4.550 -0.016 0.000 0.341 451 Y C -0.350 175.280 175.900 -0.450 0.000 0.965 451 Y CA -0.820 57.048 58.100 -0.385 0.000 1.067 451 Y CB 2.476 40.636 38.460 -0.500 0.000 1.199 451 Y HN 0.546 nan 8.280 nan 0.000 0.450 452 T N 3.663 118.129 114.554 -0.146 0.000 2.791 452 T HA 0.540 4.879 4.350 -0.018 0.000 0.288 452 T C -1.184 173.403 174.700 -0.188 0.000 0.999 452 T CA -0.538 61.475 62.100 -0.145 0.000 0.952 452 T CB 1.008 69.858 68.868 -0.029 0.000 0.938 452 T HN 0.421 nan 8.240 nan 0.000 0.444 453 V N 4.896 124.657 119.914 -0.254 0.000 2.876 453 V HA 0.600 4.709 4.120 -0.018 0.000 0.312 453 V C -0.896 175.131 176.094 -0.111 0.000 1.085 453 V CA -1.173 60.986 62.300 -0.235 0.000 0.945 453 V CB 2.088 33.611 31.823 -0.500 0.000 1.017 453 V HN 0.744 nan 8.190 nan 0.000 0.428 454 M N 2.960 122.531 119.600 -0.049 0.000 2.250 454 M HA 0.333 4.802 4.480 -0.018 0.000 0.344 454 M C 1.166 177.477 176.300 0.019 0.000 1.150 454 M CA 0.301 55.595 55.300 -0.010 0.000 1.147 454 M CB 0.498 33.100 32.600 0.004 0.000 1.498 454 M HN 0.859 nan 8.290 nan 0.000 0.461 455 E N 1.757 121.974 120.200 0.028 0.000 2.204 455 E HA -0.200 4.139 4.350 -0.018 0.000 0.195 455 E C 0.873 177.507 176.600 0.056 0.000 0.990 455 E CA 1.176 57.606 56.400 0.050 0.000 0.821 455 E CB 0.220 29.946 29.700 0.043 0.000 0.750 455 E HN 0.668 nan 8.360 nan 0.000 0.477 456 N N 0.123 118.850 118.700 0.044 0.000 2.276 456 N HA -0.057 4.672 4.740 -0.018 0.000 0.212 456 N C 1.448 176.988 175.510 0.051 0.000 1.127 456 N CA 0.508 53.584 53.050 0.043 0.000 0.834 456 N CB -0.712 37.793 38.487 0.031 0.000 1.014 456 N HN 0.265 nan 8.380 nan 0.000 0.491 457 C N -2.471 116.869 119.300 0.067 0.000 2.437 457 C HA 0.435 4.884 4.460 -0.018 0.000 0.283 457 C C 2.028 177.073 174.990 0.091 0.000 1.424 457 C CA 0.319 59.385 59.018 0.079 0.000 1.782 457 C CB -1.319 26.480 27.740 0.099 0.000 1.833 457 C HN 0.575 nan 8.230 nan 0.000 0.532 458 G N 0.572 109.428 108.800 0.093 0.000 4.039 458 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.220 458 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.220 458 G C -0.032 174.930 174.900 0.104 0.000 1.391 458 G CA 0.798 45.947 45.100 0.082 0.000 0.920 458 G HN 0.817 nan 8.290 nan 0.000 0.599 459 E N -0.670 119.600 120.200 0.116 0.000 2.392 459 E HA 0.592 4.931 4.350 -0.018 0.000 0.279 459 E C -1.179 175.517 176.600 0.160 0.000 0.964 459 E CA -0.746 55.708 56.400 0.090 0.000 0.777 459 E CB 1.793 31.501 29.700 0.013 0.000 1.249 459 E HN 0.759 nan 8.360 nan 0.000 0.449 460 F N -0.190 119.743 119.950 -0.028 0.000 2.629 460 F HA 0.637 5.152 4.527 -0.020 0.000 0.316 460 F C -0.791 174.915 175.800 -0.157 0.000 1.081 460 F CA -1.000 56.957 58.000 -0.072 0.000 0.954 460 F CB 1.244 40.200 39.000 -0.072 0.000 1.337 460 F HN 0.288 nan 8.300 nan 0.000 0.474 461 E N 1.474 121.613 120.200 -0.103 0.000 2.191 461 E HA 0.644 4.983 4.350 -0.018 0.000 0.278 461 E C -1.710 174.669 176.600 -0.368 0.000 0.972 461 E CA -0.889 55.337 56.400 -0.289 0.000 0.804 461 E CB 1.977 31.605 29.700 -0.120 0.000 1.110 461 E HN 0.648 nan 8.360 nan 0.000 0.394 462 V N 4.287 123.748 119.914 -0.756 0.000 2.667 462 V HA 0.531 4.640 4.120 -0.018 0.000 0.308 462 V C -0.219 175.587 176.094 -0.480 0.000 1.048 462 V CA -0.756 61.051 62.300 -0.822 0.000 0.928 462 V CB 1.796 32.773 31.823 -1.409 0.000 1.004 462 V HN 0.673 nan 8.190 nan 0.000 0.444 463 R N 2.366 122.864 120.500 -0.003 0.000 2.621 463 R HA 0.812 5.141 4.340 -0.018 0.000 0.292 463 R C -2.129 174.287 176.300 0.194 0.000 0.969 463 R CA -0.389 55.756 56.100 0.075 0.000 0.887 463 R CB 2.171 32.529 30.300 0.097 0.000 1.180 463 R HN 0.529 nan 8.270 nan 0.000 0.450 464 V N 5.202 125.189 119.914 0.122 0.000 2.588 464 V HA 0.427 4.536 4.120 -0.018 0.000 0.304 464 V C -0.260 175.875 176.094 0.069 0.000 1.042 464 V CA -0.744 61.586 62.300 0.050 0.000 0.877 464 V CB 1.824 33.675 31.823 0.046 0.000 0.996 464 V HN 0.638 nan 8.190 nan 0.000 0.425 465 V N 2.459 122.264 119.914 -0.181 0.000 2.769 465 V HA 0.764 4.873 4.120 -0.018 0.000 0.312 465 V C -0.339 175.494 176.094 -0.435 0.000 1.058 465 V CA -0.857 61.291 62.300 -0.254 0.000 0.952 465 V CB 1.873 33.462 31.823 -0.389 0.000 1.019 465 V HN 0.886 nan 8.190 nan 0.000 0.445 466 R N 3.030 123.305 120.500 -0.375 0.000 2.437 466 R HA 0.600 4.929 4.340 -0.018 0.000 0.310 466 R C -1.253 174.901 176.300 -0.244 0.000 0.955 466 R CA -0.631 55.182 56.100 -0.480 0.000 0.851 466 R CB 1.692 31.522 30.300 -0.782 0.000 1.161 466 R HN 0.896 nan 8.270 nan 0.000 0.446 467 R N 1.782 122.186 120.500 -0.161 0.000 2.744 467 R HA 0.587 4.916 4.340 -0.018 0.000 0.279 467 R C 0.196 176.472 176.300 -0.040 0.000 0.977 467 R CA -0.024 56.046 56.100 -0.050 0.000 0.906 467 R CB 1.871 32.206 30.300 0.057 0.000 1.197 467 R HN 0.937 nan 8.270 nan 0.000 0.463 468 G N 1.676 110.461 108.800 -0.024 0.000 2.846 468 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.225 468 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.225 468 G C -0.938 173.945 174.900 -0.029 0.000 1.285 468 G CA -0.089 44.998 45.100 -0.022 0.000 1.055 468 G HN 0.528 nan 8.290 nan 0.000 0.579 469 D N 1.564 121.941 120.400 -0.037 0.000 2.383 469 D HA 0.453 5.082 4.640 -0.018 0.000 0.252 469 D C 1.422 177.695 176.300 -0.044 0.000 1.166 469 D CA -0.374 53.606 54.000 -0.032 0.000 0.879 469 D CB 0.646 41.427 40.800 -0.030 0.000 1.164 469 D HN 0.233 nan 8.370 nan 0.000 0.462 470 I N 1.921 122.477 120.570 -0.024 0.000 4.070 470 I HA 0.032 4.191 4.170 -0.018 0.000 0.328 470 I C 1.435 177.557 176.117 0.008 0.000 1.298 470 I CA 0.303 61.594 61.300 -0.016 0.000 1.173 470 I CB -0.274 37.724 38.000 -0.004 0.000 1.051 470 I HN 0.482 nan 8.210 nan 0.000 0.409 471 S N -0.305 115.406 115.700 0.018 0.000 3.763 471 S HA -0.036 4.423 4.470 -0.018 0.000 0.118 471 S C 0.576 175.196 174.600 0.032 0.000 0.813 471 S CA 0.562 58.773 58.200 0.019 0.000 1.439 471 S CB -0.540 62.663 63.200 0.006 0.000 1.237 471 S HN 0.342 nan 8.310 nan 0.000 0.332 472 T N -0.002 114.570 114.554 0.030 0.000 2.942 472 T HA 0.670 5.009 4.350 -0.018 0.000 0.289 472 T C -0.626 174.127 174.700 0.088 0.000 1.044 472 T CA -0.505 61.631 62.100 0.059 0.000 1.023 472 T CB 1.246 70.138 68.868 0.039 0.000 1.123 472 T HN 0.437 nan 8.240 nan 0.000 0.512 473 Y N 1.241 121.556 120.300 0.024 0.000 2.442 473 Y HA 0.487 5.026 4.550 -0.019 0.000 0.330 473 Y C -0.098 175.825 175.900 0.038 0.000 1.129 473 Y CA -0.120 58.006 58.100 0.043 0.000 1.365 473 Y CB -0.159 38.322 38.460 0.035 0.000 1.233 473 Y HN 1.059 nan 8.280 nan 0.000 0.529 474 A N 4.067 126.457 122.820 -0.717 0.000 2.527 474 A HA 0.854 5.163 4.320 -0.018 0.000 0.293 474 A C -1.038 176.131 177.584 -0.693 0.000 1.117 474 A CA -0.161 51.525 52.037 -0.585 0.000 0.723 474 A CB 1.289 20.073 19.000 -0.360 0.000 1.313 474 A HN 1.031 nan 8.150 nan 0.000 0.411 475 S N -0.972 114.533 115.700 -0.325 0.000 2.607 475 S HA 0.832 5.291 4.470 -0.018 0.000 0.273 475 S C -1.340 173.229 174.600 -0.052 0.000 1.148 475 S CA -0.424 57.715 58.200 -0.102 0.000 0.833 475 S CB 1.298 64.481 63.200 -0.028 0.000 1.130 475 S HN 2.185 nan 8.310 nan 0.000 0.470 476 V N 0.353 120.264 119.914 -0.005 0.000 3.077 476 V HA 0.544 4.653 4.120 -0.018 0.000 0.299 476 V C -1.571 174.430 176.094 -0.156 0.000 1.276 476 V CA -0.557 61.689 62.300 -0.089 0.000 0.993 476 V CB 2.102 33.883 31.823 -0.071 0.000 1.076 476 V HN 1.087 nan 8.190 nan 0.000 0.434 477 E N 3.476 123.438 120.200 -0.396 0.000 2.250 477 E HA 0.601 4.940 4.350 -0.018 0.000 0.269 477 E C -1.771 174.498 176.600 -0.553 0.000 1.018 477 E CA -0.403 55.606 56.400 -0.652 0.000 0.873 477 E CB 2.070 31.031 29.700 -1.232 0.000 1.134 477 E HN 0.680 nan 8.360 nan 0.000 0.403 478 Y N -1.323 118.741 120.300 -0.393 0.000 2.562 478 Y HA 0.534 5.072 4.550 -0.019 0.000 0.345 478 Y C -1.246 174.789 175.900 0.224 0.000 1.045 478 Y CA -1.141 56.944 58.100 -0.025 0.000 1.028 478 Y CB 1.409 39.828 38.460 -0.068 0.000 1.297 478 Y HN 0.487 nan 8.280 nan 0.000 0.463 479 E N 0.753 121.269 120.200 0.526 0.000 2.321 479 E HA 0.395 4.734 4.350 -0.018 0.000 0.278 479 E C -1.342 175.523 176.600 0.442 0.000 0.902 479 E CA -1.106 55.523 56.400 0.381 0.000 0.758 479 E CB 2.109 31.996 29.700 0.311 0.000 1.213 479 E HN 0.817 nan 8.360 nan 0.000 0.426 480 T N 0.636 115.444 114.554 0.422 0.000 2.932 480 T HA 0.179 4.518 4.350 -0.018 0.000 0.312 480 T C 0.042 174.969 174.700 0.380 0.000 1.071 480 T CA -0.321 62.034 62.100 0.426 0.000 1.128 480 T CB 1.038 70.191 68.868 0.475 0.000 0.984 480 T HN 0.584 nan 8.240 nan 0.000 0.549 481 Q N 0.836 120.879 119.800 0.405 0.000 2.305 481 Q HA 0.306 4.635 4.340 -0.018 0.000 0.271 481 Q C -1.403 174.874 176.000 0.462 0.000 1.046 481 Q CA -0.878 55.144 55.803 0.365 0.000 0.798 481 Q CB 1.679 30.595 28.738 0.296 0.000 1.286 481 Q HN 0.704 nan 8.270 nan 0.000 0.435 482 D N 1.559 122.210 120.400 0.419 0.000 2.488 482 D HA 0.137 4.766 4.640 -0.018 0.000 0.238 482 D C 0.381 176.931 176.300 0.416 0.000 1.138 482 D CA 0.652 54.910 54.000 0.430 0.000 0.873 482 D CB 1.208 42.164 40.800 0.261 0.000 1.183 482 D HN 0.675 nan 8.370 nan 0.000 0.458 483 G N 0.313 109.364 108.800 0.418 0.000 3.374 483 G HA2 0.079 4.028 3.960 -0.018 0.000 0.200 483 G HA3 0.079 4.028 3.960 -0.018 0.000 0.200 483 G C 1.141 176.194 174.900 0.254 0.000 1.801 483 G CA 0.347 45.678 45.100 0.385 0.000 0.842 483 G HN 0.481 nan 8.290 nan 0.000 0.688 484 T N -0.728 113.945 114.554 0.199 0.000 2.942 484 T HA 0.387 4.726 4.350 -0.018 0.000 0.265 484 T C 1.301 176.099 174.700 0.163 0.000 1.062 484 T CA 0.928 63.118 62.100 0.149 0.000 1.139 484 T CB -0.254 68.680 68.868 0.110 0.000 0.883 484 T HN 0.639 nan 8.240 nan 0.000 0.468 485 A N 2.040 124.999 122.820 0.230 0.000 2.354 485 A HA 0.619 4.928 4.320 -0.018 0.000 0.269 485 A C 0.474 178.267 177.584 0.348 0.000 1.109 485 A CA -0.602 51.605 52.037 0.284 0.000 0.800 485 A CB 0.338 19.582 19.000 0.408 0.000 1.045 485 A HN 0.621 nan 8.150 nan 0.000 0.489 486 S N 0.671 116.431 115.700 0.099 0.000 2.566 486 S HA 0.623 5.082 4.470 -0.018 0.000 0.298 486 S C 0.440 174.562 174.600 -0.797 0.000 1.083 486 S CA -0.125 57.990 58.200 -0.143 0.000 0.978 486 S CB 1.748 64.904 63.200 -0.073 0.000 1.073 486 S HN 1.652 nan 8.310 nan 0.000 0.491 487 A N 0.787 123.018 122.820 -0.982 0.000 2.207 487 A HA 0.414 4.723 4.320 -0.018 0.000 0.205 487 A C 1.319 178.501 177.584 -0.670 0.000 1.310 487 A CA 0.741 52.023 52.037 -1.259 0.000 0.926 487 A CB -1.366 17.302 19.000 -0.552 0.000 0.778 487 A HN 1.424 nan 8.150 nan 0.000 0.497 488 G N -2.750 105.749 108.800 -0.501 0.000 3.934 488 G HA2 0.185 4.134 3.960 -0.018 0.000 0.212 488 G HA3 0.185 4.134 3.960 -0.018 0.000 0.212 488 G C 0.871 175.651 174.900 -0.201 0.000 1.126 488 G CA 1.117 46.051 45.100 -0.278 0.000 0.877 488 G HN 0.707 nan 8.290 nan 0.000 0.556 489 T N -3.476 110.946 114.554 -0.219 0.000 2.989 489 T HA 0.171 4.510 4.350 -0.018 0.000 0.250 489 T C 1.089 175.734 174.700 -0.091 0.000 0.981 489 T CA 1.122 63.150 62.100 -0.120 0.000 0.980 489 T CB 0.514 69.335 68.868 -0.078 0.000 1.133 489 T HN -0.069 nan 8.240 nan 0.000 0.489 490 D N 0.272 120.595 120.400 -0.127 0.000 2.455 490 D HA 0.296 4.925 4.640 -0.018 0.000 0.228 490 D C 0.159 176.503 176.300 0.074 0.000 1.070 490 D CA 0.268 54.276 54.000 0.012 0.000 0.881 490 D CB 0.966 41.839 40.800 0.121 0.000 1.087 490 D HN 0.590 nan 8.370 nan 0.000 0.498 491 F N -0.087 119.744 119.950 -0.197 0.000 2.711 491 F HA 0.461 4.985 4.527 -0.004 0.000 0.313 491 F C -1.077 174.611 175.800 -0.188 0.000 1.141 491 F CA -1.711 56.145 58.000 -0.239 0.000 0.941 491 F CB 1.191 39.822 39.000 -0.615 0.000 1.349 491 F HN -0.277 nan 8.300 nan 0.000 0.464 492 V N 1.140 121.053 119.914 -0.002 0.000 2.383 492 V HA 0.816 4.925 4.120 -0.018 0.000 0.275 492 V C 0.472 176.606 176.094 0.068 0.000 1.036 492 V CA -0.057 62.198 62.300 -0.075 0.000 0.889 492 V CB 0.416 32.232 31.823 -0.012 0.000 0.985 492 V HN 1.343 nan 8.190 nan 0.000 0.459 493 G N 4.914 113.660 108.800 -0.090 0.000 2.414 493 G HA2 0.360 4.309 3.960 -0.018 0.000 0.236 493 G HA3 0.360 4.309 3.960 -0.018 0.000 0.236 493 G C -0.150 174.841 174.900 0.152 0.000 1.293 493 G CA -0.323 44.843 45.100 0.110 0.000 0.869 493 G HN 1.069 nan 8.290 nan 0.000 0.556 494 R N 1.057 121.695 120.500 0.230 0.000 2.548 494 R HA 0.408 4.737 4.340 -0.018 0.000 0.280 494 R C -1.028 175.336 176.300 0.107 0.000 1.061 494 R CA -0.771 55.436 56.100 0.179 0.000 0.915 494 R CB 1.767 32.232 30.300 0.275 0.000 1.210 494 R HN 0.592 nan 8.270 nan 0.000 0.442 495 K N 2.028 122.384 120.400 -0.073 0.000 2.371 495 K HA 0.744 5.053 4.320 -0.018 0.000 0.251 495 K C -1.108 175.161 176.600 -0.551 0.000 0.934 495 K CA -0.615 55.497 56.287 -0.293 0.000 0.798 495 K CB 2.166 34.612 32.500 -0.089 0.000 1.204 495 K HN 0.741 nan 8.250 nan 0.000 0.427 496 G N 1.712 109.863 108.800 -1.081 0.000 2.548 496 G HA2 0.456 4.405 3.960 -0.018 0.000 0.301 496 G HA3 0.456 4.405 3.960 -0.018 0.000 0.301 496 G C -2.358 172.155 174.900 -0.646 0.000 1.349 496 G CA -0.796 43.821 45.100 -0.805 0.000 0.792 496 G HN 0.509 nan 8.290 nan 0.000 0.481 497 L N -0.070 120.998 121.223 -0.257 0.000 2.381 497 L HA 0.804 5.133 4.340 -0.018 0.000 0.274 497 L C -1.423 175.436 176.870 -0.018 0.000 0.988 497 L CA -0.844 53.920 54.840 -0.127 0.000 0.824 497 L CB 1.656 43.665 42.059 -0.084 0.000 1.263 497 L HN 0.364 nan 8.230 nan 0.000 0.410 498 L N 4.038 125.265 121.223 0.007 0.000 2.275 498 L HA 0.570 4.899 4.340 -0.018 0.000 0.288 498 L C -0.059 176.777 176.870 -0.057 0.000 1.046 498 L CA 0.207 55.015 54.840 -0.054 0.000 0.805 498 L CB 1.308 43.342 42.059 -0.041 0.000 1.193 498 L HN 0.696 nan 8.230 nan 0.000 0.426 499 S N 4.289 119.906 115.700 -0.139 0.000 2.456 499 S HA 0.607 5.066 4.470 -0.018 0.000 0.316 499 S C -0.733 173.738 174.600 -0.215 0.000 1.089 499 S CA -0.302 57.888 58.200 -0.016 0.000 1.101 499 S CB 0.530 63.859 63.200 0.215 0.000 0.995 499 S HN 0.225 nan 8.310 nan 0.000 0.468 500 F N 3.760 123.577 119.950 -0.222 0.000 2.325 500 F HA 0.400 4.916 4.527 -0.018 0.000 0.369 500 F C -2.293 173.462 175.800 -0.074 0.000 1.095 500 F CA -2.339 55.571 58.000 -0.150 0.000 1.082 500 F CB 0.677 39.556 39.000 -0.201 0.000 1.289 500 F HN 0.299 nan 8.300 nan 0.000 0.462 501 P HA 0.090 nan 4.420 nan 0.000 0.271 501 P C -2.527 174.872 177.300 0.166 0.000 1.233 501 P CA -1.119 62.127 63.100 0.244 0.000 0.789 501 P CB 0.008 31.798 31.700 0.149 0.000 0.951 502 P HA -0.018 nan 4.420 nan 0.000 0.261 502 P C 1.011 178.354 177.300 0.072 0.000 1.173 502 P CA 1.703 64.859 63.100 0.094 0.000 0.760 502 P CB -0.166 31.583 31.700 0.081 0.000 0.783 503 G N 1.380 110.215 108.800 0.057 0.000 2.199 503 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.254 503 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.254 503 G C 0.027 174.960 174.900 0.056 0.000 0.982 503 G CA 0.095 45.223 45.100 0.047 0.000 0.632 503 G HN 0.752 nan 8.290 nan 0.000 0.529 504 V N 0.588 120.552 119.914 0.083 0.000 2.435 504 V HA 0.750 4.859 4.120 -0.018 0.000 0.290 504 V C 0.358 176.564 176.094 0.185 0.000 1.030 504 V CA 0.265 62.630 62.300 0.108 0.000 0.881 504 V CB 1.796 33.665 31.823 0.077 0.000 0.983 504 V HN 0.418 nan 8.190 nan 0.000 0.445 505 D N 3.163 123.657 120.400 0.157 0.000 2.513 505 D HA 0.217 4.846 4.640 -0.018 0.000 0.222 505 D C 0.047 176.462 176.300 0.192 0.000 1.210 505 D CA 0.318 54.396 54.000 0.130 0.000 0.825 505 D CB 0.226 41.044 40.800 0.030 0.000 1.037 505 D HN 0.889 nan 8.370 nan 0.000 0.506 506 E N -1.015 119.351 120.200 0.276 0.000 2.390 506 E HA 0.471 4.810 4.350 -0.018 0.000 0.280 506 E C -1.374 175.232 176.600 0.009 0.000 0.992 506 E CA -1.018 55.529 56.400 0.244 0.000 0.790 506 E CB 1.328 31.080 29.700 0.087 0.000 1.248 506 E HN -0.193 nan 8.360 nan 0.000 0.447 507 Q N 1.215 120.964 119.800 -0.086 0.000 2.359 507 Q HA 0.510 4.839 4.340 -0.018 0.000 0.274 507 Q C -1.112 174.855 176.000 -0.055 0.000 1.074 507 Q CA -0.643 55.010 55.803 -0.250 0.000 0.810 507 Q CB 2.762 31.119 28.738 -0.635 0.000 1.342 507 Q HN 0.594 nan 8.270 nan 0.000 0.427 508 R N 1.317 121.794 120.500 -0.039 0.000 2.807 508 R HA 0.770 5.099 4.340 -0.018 0.000 0.276 508 R C -0.696 175.624 176.300 0.033 0.000 0.979 508 R CA -0.624 55.449 56.100 -0.046 0.000 0.928 508 R CB 1.653 31.909 30.300 -0.073 0.000 1.191 508 R HN 0.557 nan 8.270 nan 0.000 0.471 509 F N -1.563 118.280 119.950 -0.177 0.000 2.645 509 F HA 0.684 5.199 4.527 -0.020 0.000 0.310 509 F C -0.990 174.668 175.800 -0.236 0.000 1.102 509 F CA -1.501 56.383 58.000 -0.193 0.000 0.952 509 F CB 1.206 40.054 39.000 -0.253 0.000 1.326 509 F HN 0.094 nan 8.300 nan 0.000 0.456 510 R N 1.703 122.171 120.500 -0.054 0.000 2.474 510 R HA 0.685 5.014 4.340 -0.018 0.000 0.295 510 R C -1.141 175.053 176.300 -0.176 0.000 0.980 510 R CA -0.730 55.234 56.100 -0.226 0.000 0.934 510 R CB 1.283 31.507 30.300 -0.127 0.000 1.101 510 R HN 0.632 nan 8.270 nan 0.000 0.469 511 I N 2.091 122.370 120.570 -0.486 0.000 2.433 511 I HA 0.277 4.436 4.170 -0.018 0.000 0.292 511 I C 0.027 176.033 176.117 -0.186 0.000 1.001 511 I CA -0.642 60.473 61.300 -0.308 0.000 1.119 511 I CB 1.804 39.526 38.000 -0.463 0.000 1.289 511 I HN 0.543 nan 8.210 nan 0.000 0.438 512 E N 4.662 124.874 120.200 0.019 0.000 2.289 512 E HA 0.367 4.706 4.350 -0.018 0.000 0.278 512 E C -0.812 175.893 176.600 0.175 0.000 1.032 512 E CA -0.484 55.965 56.400 0.082 0.000 0.854 512 E CB 2.013 31.750 29.700 0.062 0.000 1.046 512 E HN 0.239 nan 8.360 nan 0.000 0.409 513 V N 4.765 124.803 119.914 0.205 0.000 2.472 513 V HA 0.278 4.387 4.120 -0.018 0.000 0.290 513 V C 0.185 176.355 176.094 0.126 0.000 1.037 513 V CA -0.583 61.853 62.300 0.226 0.000 0.908 513 V CB 1.188 33.171 31.823 0.268 0.000 0.985 513 V HN 0.569 nan 8.190 nan 0.000 0.454 514 I N 3.922 124.549 120.570 0.094 0.000 2.304 514 I HA 0.289 4.448 4.170 -0.018 0.000 0.291 514 I C 0.230 176.374 176.117 0.046 0.000 1.018 514 I CA -0.136 61.190 61.300 0.042 0.000 1.260 514 I CB 1.179 39.175 38.000 -0.007 0.000 1.390 514 I HN 0.603 nan 8.210 nan 0.000 0.475 522 D N 1.226 121.636 120.400 0.016 0.000 2.389 522 D HA 0.337 4.966 4.640 -0.018 0.000 0.247 522 D C -0.647 175.665 176.300 0.020 0.000 1.128 522 D CA 0.356 54.364 54.000 0.013 0.000 0.884 522 D CB 1.012 41.814 40.800 0.003 0.000 1.194 522 D HN 0.367 nan 8.370 nan 0.000 0.441 523 E N 0.005 120.220 120.200 0.025 0.000 2.378 523 E HA 0.649 4.988 4.350 -0.018 0.000 0.265 523 E C -0.712 175.897 176.600 0.015 0.000 0.932 523 E CA -0.962 55.464 56.400 0.043 0.000 0.795 523 E CB 1.984 31.732 29.700 0.081 0.000 1.296 523 E HN 0.638 nan 8.360 nan 0.000 0.438 524 C N -0.267 119.039 119.300 0.010 0.000 3.090 524 C HA 0.913 5.362 4.460 -0.018 0.000 0.305 524 C C -1.018 173.909 174.990 -0.105 0.000 1.292 524 C CA -0.934 57.993 59.018 -0.152 0.000 1.482 524 C CB -0.211 27.355 27.740 -0.289 0.000 1.897 524 C HN 0.835 nan 8.230 nan 0.000 0.469 525 F N -0.881 118.747 119.950 -0.536 0.000 2.726 525 F HA 0.925 5.446 4.527 -0.009 0.000 0.324 525 F C -1.585 173.714 175.800 -0.835 0.000 1.140 525 F CA -1.316 56.355 58.000 -0.548 0.000 0.964 525 F CB 0.925 39.634 39.000 -0.484 0.000 1.399 525 F HN 0.639 nan 8.300 nan 0.000 0.491 526 Y N 0.424 120.723 120.300 -0.003 0.000 2.605 526 Y HA 0.778 5.317 4.550 -0.019 0.000 0.343 526 Y C -0.687 175.241 175.900 0.047 0.000 1.036 526 Y CA -1.318 56.731 58.100 -0.085 0.000 1.065 526 Y CB 2.333 40.801 38.460 0.013 0.000 1.288 526 Y HN 0.473 nan 8.280 nan 0.000 0.481 527 I N 2.171 122.843 120.570 0.169 0.000 2.534 527 I HA 0.525 4.684 4.170 -0.018 0.000 0.288 527 I C -1.042 175.324 176.117 0.414 0.000 1.077 527 I CA -0.971 60.505 61.300 0.292 0.000 1.051 527 I CB 2.209 40.351 38.000 0.236 0.000 1.234 527 I HN 0.580 nan 8.210 nan 0.000 0.425 528 R N 6.279 127.095 120.500 0.526 0.000 2.637 528 R HA 0.791 5.120 4.340 -0.018 0.000 0.291 528 R C -1.650 175.025 176.300 0.626 0.000 0.963 528 R CA -0.859 55.569 56.100 0.547 0.000 0.901 528 R CB 1.823 32.339 30.300 0.361 0.000 1.160 528 R HN 0.527 nan 8.270 nan 0.000 0.457 529 L N 3.794 125.314 121.223 0.496 0.000 2.350 529 L HA 0.583 4.912 4.340 -0.018 0.000 0.275 529 L C -0.504 176.577 176.870 0.352 0.000 1.099 529 L CA -0.649 54.352 54.840 0.270 0.000 0.808 529 L CB 0.669 42.741 42.059 0.021 0.000 1.149 529 L HN 0.742 nan 8.230 nan 0.000 0.442 530 F N 0.431 120.430 119.950 0.081 0.000 2.713 530 F HA 0.461 4.976 4.527 -0.020 0.000 0.311 530 F C -0.300 175.520 175.800 0.033 0.000 1.141 530 F CA -1.505 56.528 58.000 0.055 0.000 0.939 530 F CB 0.876 39.911 39.000 0.058 0.000 1.325 530 F HN 0.397 nan 8.300 nan 0.000 0.453 531 N N 0.498 119.285 118.700 0.144 0.000 2.714 531 N HA -0.114 4.614 4.740 -0.018 0.000 0.253 531 N C -2.744 172.732 175.510 -0.057 0.000 1.024 531 N CA 0.769 53.840 53.050 0.034 0.000 0.726 531 N CB -1.476 37.020 38.487 0.015 0.000 0.908 531 N HN 0.640 nan 8.380 nan 0.000 0.542 532 P HA 0.063 nan 4.420 nan 0.000 0.269 532 P C 0.387 177.661 177.300 -0.043 0.000 1.209 532 P CA -0.052 63.013 63.100 -0.059 0.000 0.776 532 P CB 0.609 32.280 31.700 -0.048 0.000 0.876 533 S N 1.079 116.744 115.700 -0.059 0.000 2.606 533 S HA 0.035 4.494 4.470 -0.018 0.000 0.257 533 S C 0.328 174.912 174.600 -0.026 0.000 1.327 533 S CA -0.661 57.521 58.200 -0.030 0.000 0.984 533 S CB 0.138 63.318 63.200 -0.033 0.000 0.941 533 S HN 0.578 nan 8.310 nan 0.000 0.576 534 E N -0.094 120.104 120.200 -0.003 0.000 2.465 534 E HA 0.315 4.654 4.350 -0.018 0.000 0.260 534 E C 1.308 177.898 176.600 -0.016 0.000 0.980 534 E CA 0.891 57.290 56.400 -0.002 0.000 0.927 534 E CB -0.230 29.477 29.700 0.012 0.000 0.934 534 E HN 1.064 nan 8.360 nan 0.000 0.459 535 G N 2.534 111.324 108.800 -0.016 0.000 2.199 535 G HA2 -0.282 3.667 3.960 -0.018 0.000 0.254 535 G HA3 -0.282 3.667 3.960 -0.018 0.000 0.254 535 G C 0.126 175.003 174.900 -0.039 0.000 0.982 535 G CA 0.219 45.306 45.100 -0.023 0.000 0.632 535 G HN 0.717 nan 8.290 nan 0.000 0.529 536 V N 0.525 120.408 119.914 -0.051 0.000 2.481 536 V HA 0.794 4.903 4.120 -0.018 0.000 0.286 536 V C 0.059 176.129 176.094 -0.040 0.000 1.042 536 V CA -0.196 62.063 62.300 -0.067 0.000 0.928 536 V CB 1.621 33.369 31.823 -0.125 0.000 0.986 536 V HN 0.395 nan 8.190 nan 0.000 0.462 537 K N 6.347 126.730 120.400 -0.029 0.000 2.323 537 K HA 0.557 4.866 4.320 -0.018 0.000 0.259 537 K C -0.736 175.868 176.600 0.006 0.000 0.947 537 K CA -0.791 55.492 56.287 -0.006 0.000 0.819 537 K CB 1.491 33.991 32.500 -0.001 0.000 1.109 537 K HN 0.861 nan 8.250 nan 0.000 0.429 538 L N 2.444 123.679 121.223 0.019 0.000 2.476 538 L HA 0.334 4.663 4.340 -0.018 0.000 0.264 538 L C 0.315 177.220 176.870 0.059 0.000 1.224 538 L CA -0.223 54.644 54.840 0.045 0.000 0.821 538 L CB 0.827 42.921 42.059 0.057 0.000 1.101 538 L HN 0.768 nan 8.230 nan 0.000 0.488 539 A N 1.068 123.945 122.820 0.095 0.000 2.469 539 A HA 0.655 4.964 4.320 -0.018 0.000 0.299 539 A C -0.768 176.848 177.584 0.053 0.000 1.098 539 A CA -0.593 51.463 52.037 0.031 0.000 0.737 539 A CB 1.426 20.384 19.000 -0.069 0.000 1.312 539 A HN 0.317 nan 8.150 nan 0.000 0.414 540 V N 2.804 122.717 119.914 -0.001 0.000 2.673 540 V HA 0.227 4.336 4.120 -0.018 0.000 0.303 540 V C -1.833 174.261 176.094 -0.000 0.000 1.046 540 V CA -0.335 61.984 62.300 0.032 0.000 1.126 540 V CB 0.415 32.241 31.823 0.004 0.000 0.934 540 V HN 0.790 nan 8.190 nan 0.000 0.487 541 P HA 0.278 nan 4.420 nan 0.000 0.287 541 P C 0.137 177.677 177.300 0.401 0.000 1.281 541 P CA -0.451 62.800 63.100 0.251 0.000 0.781 541 P CB 0.962 32.821 31.700 0.264 0.000 0.903 542 M N 1.483 121.286 119.600 0.337 0.000 2.333 542 M HA 0.374 4.843 4.480 -0.018 0.000 0.257 542 M C -0.380 176.237 176.300 0.528 0.000 1.078 542 M CA 0.531 56.048 55.300 0.362 0.000 1.005 542 M CB 0.282 33.008 32.600 0.210 0.000 1.444 542 M HN 0.027 nan 8.290 nan 0.000 0.496 543 I N 1.888 122.730 120.570 0.454 0.000 2.466 543 I HA 0.606 4.765 4.170 -0.018 0.000 0.289 543 I C -0.372 175.817 176.117 0.121 0.000 1.026 543 I CA -0.936 60.568 61.300 0.340 0.000 1.078 543 I CB 2.090 40.201 38.000 0.185 0.000 1.249 543 I HN 0.171 nan 8.210 nan 0.000 0.429 544 A N 4.327 126.946 122.820 -0.334 0.000 2.310 544 A HA 0.762 5.071 4.320 -0.018 0.000 0.299 544 A C -0.146 177.317 177.584 -0.202 0.000 1.147 544 A CA -0.266 51.470 52.037 -0.502 0.000 0.818 544 A CB 0.661 18.975 19.000 -1.144 0.000 1.096 544 A HN 0.639 nan 8.150 nan 0.000 0.495 545 T N 1.543 115.969 114.554 -0.212 0.000 2.794 545 T HA 0.537 4.876 4.350 -0.018 0.000 0.280 545 T C -0.608 173.674 174.700 -0.697 0.000 0.987 545 T CA -0.273 61.590 62.100 -0.395 0.000 0.993 545 T CB 1.158 69.903 68.868 -0.205 0.000 0.939 545 T HN 0.444 nan 8.240 nan 0.000 0.449 546 V N 4.207 123.569 119.914 -0.920 0.000 2.407 546 V HA 0.506 4.615 4.120 -0.018 0.000 0.291 546 V C -0.403 175.218 176.094 -0.788 0.000 1.018 546 V CA -0.872 60.850 62.300 -0.962 0.000 0.842 546 V CB 1.509 32.450 31.823 -1.470 0.000 0.996 546 V HN 0.838 nan 8.190 nan 0.000 0.426 547 M N 6.647 125.918 119.600 -0.549 0.000 2.180 547 M HA 0.613 5.082 4.480 -0.018 0.000 0.350 547 M C -0.969 175.201 176.300 -0.216 0.000 1.125 547 M CA -0.059 55.065 55.300 -0.294 0.000 1.031 547 M CB 0.973 33.489 32.600 -0.139 0.000 1.623 547 M HN 0.529 nan 8.290 nan 0.000 0.451 548 I N 6.675 127.181 120.570 -0.106 0.000 2.315 548 I HA 0.324 4.484 4.170 -0.018 0.000 0.291 548 I C -0.576 175.529 176.117 -0.020 0.000 1.006 548 I CA -0.420 60.857 61.300 -0.038 0.000 1.265 548 I CB 0.559 38.602 38.000 0.070 0.000 1.387 548 I HN 0.664 nan 8.210 nan 0.000 0.475 549 L N 0.000 121.207 121.223 -0.027 0.000 2.949 549 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 549 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 549 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502