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_C DATA FIRST_RESID 440 DATA SEQUENCE EFIRMYFEPG HYTVMENCGE FEVRVVRRGD ISTYASVEYE TQDGTASAGT DATA SEQUENCE DFVGRKGLLS FPPGVDEQRF RIEVIDXXXX XEDECFYIRL FNPSEGVKLA DATA SEQUENCE VPMIATVMIL 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 440 E HA 0.000 nan 4.350 nan 0.000 0.291 440 E C 0.000 176.653 176.600 0.088 0.000 1.382 440 E CA 0.000 56.473 56.400 0.122 0.000 0.976 440 E CB 0.000 29.780 29.700 0.133 0.000 0.812 441 F N 1.302 121.243 119.950 -0.015 0.000 2.512 441 F HA 0.411 4.939 4.527 0.001 0.000 0.296 441 F C 0.743 176.527 175.800 -0.028 0.000 1.110 441 F CA 0.496 58.486 58.000 -0.017 0.000 1.446 441 F CB 0.611 39.602 39.000 -0.014 0.000 1.092 441 F HN -0.061 nan 8.300 nan 0.000 0.554 442 I N 0.363 121.013 120.570 0.134 0.000 2.582 442 I HA 0.381 4.552 4.170 0.003 0.000 0.292 442 I C -0.610 175.505 176.117 -0.003 0.000 1.066 442 I CA -0.952 60.362 61.300 0.025 0.000 1.053 442 I CB 1.730 39.714 38.000 -0.026 0.000 1.241 442 I HN -0.255 nan 8.210 nan 0.000 0.421 443 R N 6.326 126.816 120.500 -0.018 0.000 2.670 443 R HA 0.768 5.110 4.340 0.003 0.000 0.289 443 R C -1.134 175.146 176.300 -0.034 0.000 0.965 443 R CA -0.862 55.252 56.100 0.023 0.000 0.899 443 R CB 2.480 32.846 30.300 0.110 0.000 1.173 443 R HN 0.614 nan 8.270 nan 0.000 0.456 444 M N 2.603 122.192 119.600 -0.017 0.000 2.518 444 M HA 0.540 5.022 4.480 0.003 0.000 0.300 444 M C -1.369 174.972 176.300 0.068 0.000 1.175 444 M CA -0.886 54.331 55.300 -0.140 0.000 0.890 444 M CB 2.423 34.854 32.600 -0.282 0.000 1.710 444 M HN 0.634 nan 8.290 nan 0.000 0.453 445 Y N -1.312 118.912 120.300 -0.127 0.000 2.702 445 Y HA 0.613 5.166 4.550 0.004 0.000 0.336 445 Y C -1.818 174.046 175.900 -0.060 0.000 1.203 445 Y CA -1.718 56.335 58.100 -0.078 0.000 1.072 445 Y CB 0.644 39.114 38.460 0.016 0.000 1.327 445 Y HN 0.457 nan 8.280 nan 0.000 0.456 446 F N 1.743 121.853 119.950 0.267 0.000 2.484 446 F HA 0.388 4.915 4.527 0.001 0.000 0.360 446 F C 0.413 176.344 175.800 0.220 0.000 1.101 446 F CA 0.448 58.574 58.000 0.210 0.000 1.251 446 F CB 0.935 40.082 39.000 0.244 0.000 1.132 446 F HN 0.587 nan 8.300 nan 0.000 0.570 447 E N 5.234 125.634 120.200 0.333 0.000 2.378 447 E HA 0.299 4.650 4.350 0.003 0.000 0.282 447 E C -2.779 173.915 176.600 0.155 0.000 0.910 447 E CA -2.232 54.297 56.400 0.216 0.000 0.816 447 E CB 1.580 31.376 29.700 0.160 0.000 1.359 447 E HN 0.167 nan 8.360 nan 0.000 0.397 448 P HA 0.102 nan 4.420 nan 0.000 0.269 448 P C 0.560 177.832 177.300 -0.048 0.000 1.215 448 P CA 0.142 63.163 63.100 -0.132 0.000 0.780 448 P CB 0.891 32.268 31.700 -0.539 0.000 0.898 449 G N -0.156 108.636 108.800 -0.014 0.000 2.683 449 G HA2 -0.037 3.925 3.960 0.003 0.000 0.213 449 G HA3 -0.037 3.925 3.960 0.003 0.000 0.213 449 G C -0.035 174.829 174.900 -0.060 0.000 1.142 449 G CA 0.685 45.826 45.100 0.068 0.000 0.793 449 G HN 0.570 nan 8.290 nan 0.000 0.534 450 H N -1.320 117.533 119.070 -0.361 0.000 2.600 450 H HA 0.597 5.154 4.556 0.002 0.000 0.357 450 H C -1.781 173.156 175.328 -0.651 0.000 1.106 450 H CA -0.852 54.996 56.048 -0.333 0.000 1.193 450 H CB 1.483 31.118 29.762 -0.212 0.000 1.594 450 H HN 0.041 nan 8.280 nan 0.000 0.526 451 Y N 2.572 122.636 120.300 -0.393 0.000 2.326 451 Y HA 0.254 4.805 4.550 0.002 0.000 0.329 451 Y C -0.108 175.545 175.900 -0.411 0.000 0.973 451 Y CA -1.025 56.874 58.100 -0.336 0.000 1.162 451 Y CB 1.919 40.134 38.460 -0.408 0.000 1.147 451 Y HN 0.558 nan 8.280 nan 0.000 0.456 452 T N 4.305 118.790 114.554 -0.116 0.000 2.779 452 T HA 0.450 4.802 4.350 0.003 0.000 0.296 452 T C -0.069 174.517 174.700 -0.190 0.000 0.938 452 T CA -0.493 61.518 62.100 -0.148 0.000 1.119 452 T CB 0.050 68.887 68.868 -0.051 0.000 0.891 452 T HN 0.502 nan 8.240 nan 0.000 0.526 453 V N 1.368 121.129 119.914 -0.256 0.000 2.876 453 V HA 0.680 4.802 4.120 0.003 0.000 0.312 453 V C -0.439 175.579 176.094 -0.127 0.000 1.085 453 V CA -1.431 60.719 62.300 -0.250 0.000 0.945 453 V CB 2.042 33.545 31.823 -0.534 0.000 1.017 453 V HN 0.600 nan 8.190 nan 0.000 0.428 454 M N 2.096 121.658 119.600 -0.063 0.000 2.233 454 M HA 0.352 4.834 4.480 0.003 0.000 0.350 454 M C 1.323 177.624 176.300 0.001 0.000 1.176 454 M CA 0.246 55.533 55.300 -0.022 0.000 1.150 454 M CB 0.468 33.066 32.600 -0.004 0.000 1.530 454 M HN 1.090 nan 8.290 nan 0.000 0.459 455 E N 2.080 122.288 120.200 0.013 0.000 2.171 455 E HA -0.236 4.116 4.350 0.003 0.000 0.197 455 E C 0.879 177.504 176.600 0.043 0.000 0.997 455 E CA 1.512 57.933 56.400 0.035 0.000 0.810 455 E CB 0.182 29.900 29.700 0.030 0.000 0.738 455 E HN 0.706 nan 8.360 nan 0.000 0.467 456 N N 0.297 119.017 118.700 0.033 0.000 2.314 456 N HA -0.064 4.678 4.740 0.003 0.000 0.200 456 N C 1.534 177.071 175.510 0.044 0.000 1.135 456 N CA 0.634 53.705 53.050 0.036 0.000 0.835 456 N CB -0.857 37.645 38.487 0.025 0.000 0.989 456 N HN 0.280 nan 8.380 nan 0.000 0.478 457 C N -2.759 116.575 119.300 0.056 0.000 2.432 457 C HA 0.447 4.908 4.460 0.003 0.000 0.282 457 C C 2.045 177.088 174.990 0.088 0.000 1.388 457 C CA 0.293 59.354 59.018 0.071 0.000 1.777 457 C CB -1.284 26.506 27.740 0.084 0.000 1.882 457 C HN 0.574 nan 8.230 nan 0.000 0.520 458 G N 0.565 109.420 108.800 0.092 0.000 4.039 458 G HA2 -0.282 3.680 3.960 0.003 0.000 0.220 458 G HA3 -0.282 3.680 3.960 0.003 0.000 0.220 458 G C -0.033 174.937 174.900 0.116 0.000 1.391 458 G CA 0.755 45.906 45.100 0.085 0.000 0.920 458 G HN 0.838 nan 8.290 nan 0.000 0.599 459 E N -0.655 119.627 120.200 0.136 0.000 2.392 459 E HA 0.589 4.941 4.350 0.003 0.000 0.279 459 E C -1.332 175.393 176.600 0.208 0.000 0.964 459 E CA -0.724 55.755 56.400 0.131 0.000 0.777 459 E CB 1.859 31.586 29.700 0.045 0.000 1.249 459 E HN 0.825 nan 8.360 nan 0.000 0.449 460 F N -0.130 119.808 119.950 -0.020 0.000 2.643 460 F HA 0.590 5.119 4.527 0.002 0.000 0.314 460 F C -1.021 174.693 175.800 -0.142 0.000 1.096 460 F CA -0.975 56.989 58.000 -0.059 0.000 0.953 460 F CB 1.286 40.253 39.000 -0.055 0.000 1.345 460 F HN 0.281 nan 8.300 nan 0.000 0.468 461 E N 1.807 121.927 120.200 -0.134 0.000 2.175 461 E HA 0.627 4.979 4.350 0.003 0.000 0.278 461 E C -1.667 174.698 176.600 -0.391 0.000 0.969 461 E CA -0.836 55.379 56.400 -0.308 0.000 0.796 461 E CB 1.975 31.604 29.700 -0.118 0.000 1.104 461 E HN 0.651 nan 8.360 nan 0.000 0.395 462 V N 4.441 123.880 119.914 -0.792 0.000 2.667 462 V HA 0.525 4.646 4.120 0.003 0.000 0.308 462 V C -0.152 175.642 176.094 -0.500 0.000 1.048 462 V CA -0.732 61.047 62.300 -0.869 0.000 0.928 462 V CB 1.814 32.754 31.823 -1.472 0.000 1.004 462 V HN 0.667 nan 8.190 nan 0.000 0.444 463 R N 2.395 122.883 120.500 -0.019 0.000 2.575 463 R HA 0.780 5.122 4.340 0.003 0.000 0.293 463 R C -2.149 174.271 176.300 0.199 0.000 0.983 463 R CA -0.375 55.765 56.100 0.067 0.000 0.887 463 R CB 2.151 32.505 30.300 0.089 0.000 1.184 463 R HN 0.528 nan 8.270 nan 0.000 0.445 464 V N 4.451 124.450 119.914 0.141 0.000 2.555 464 V HA 0.471 4.592 4.120 0.003 0.000 0.302 464 V C -0.450 175.691 176.094 0.078 0.000 1.038 464 V CA -0.801 61.541 62.300 0.070 0.000 0.887 464 V CB 1.908 33.771 31.823 0.066 0.000 0.991 464 V HN 0.538 nan 8.190 nan 0.000 0.434 465 V N 4.938 124.751 119.914 -0.170 0.000 2.581 465 V HA 0.625 4.747 4.120 0.003 0.000 0.303 465 V C -0.061 175.781 176.094 -0.419 0.000 1.041 465 V CA -0.724 61.422 62.300 -0.257 0.000 0.907 465 V CB 2.030 33.581 31.823 -0.452 0.000 0.994 465 V HN 0.819 nan 8.190 nan 0.000 0.442 466 R N 5.148 125.441 120.500 -0.345 0.000 2.393 466 R HA 0.565 4.906 4.340 0.003 0.000 0.315 466 R C -1.124 175.038 176.300 -0.231 0.000 0.952 466 R CA -0.596 55.222 56.100 -0.471 0.000 0.842 466 R CB 1.319 31.139 30.300 -0.801 0.000 1.163 466 R HN 0.642 nan 8.270 nan 0.000 0.450 467 R N 1.657 122.062 120.500 -0.158 0.000 2.888 467 R HA 0.611 4.953 4.340 0.003 0.000 0.266 467 R C 0.271 176.557 176.300 -0.024 0.000 1.020 467 R CA 0.012 56.084 56.100 -0.047 0.000 0.963 467 R CB 1.687 32.016 30.300 0.047 0.000 1.197 467 R HN 0.889 nan 8.270 nan 0.000 0.481 468 G N 1.204 110.001 108.800 -0.004 0.000 2.662 468 G HA2 -0.272 3.689 3.960 0.003 0.000 0.236 468 G HA3 -0.272 3.689 3.960 0.003 0.000 0.236 468 G C -0.807 174.103 174.900 0.016 0.000 1.212 468 G CA 0.209 45.310 45.100 0.003 0.000 0.968 468 G HN 0.571 nan 8.290 nan 0.000 0.576 469 D N 0.782 121.209 120.400 0.045 0.000 2.383 469 D HA 0.446 5.087 4.640 0.003 0.000 0.252 469 D C 1.235 177.546 176.300 0.019 0.000 1.166 469 D CA -0.277 53.757 54.000 0.056 0.000 0.879 469 D CB 0.988 41.851 40.800 0.105 0.000 1.164 469 D HN 0.272 nan 8.370 nan 0.000 0.462 470 I N 2.399 122.983 120.570 0.023 0.000 3.427 470 I HA -0.017 4.155 4.170 0.003 0.000 0.288 470 I C 1.634 177.769 176.117 0.029 0.000 1.249 470 I CA 0.683 61.994 61.300 0.018 0.000 1.421 470 I CB 0.168 38.180 38.000 0.021 0.000 1.086 470 I HN 0.547 nan 8.210 nan 0.000 0.448 471 S N -2.411 113.311 115.700 0.036 0.000 2.364 471 S HA 0.111 4.583 4.470 0.003 0.000 0.274 471 S C 0.656 175.285 174.600 0.048 0.000 1.016 471 S CA 0.314 58.538 58.200 0.040 0.000 1.332 471 S CB -0.408 62.814 63.200 0.038 0.000 1.056 471 S HN 0.249 nan 8.310 nan 0.000 0.525 472 T N -0.184 114.399 114.554 0.048 0.000 2.942 472 T HA 0.644 4.996 4.350 0.003 0.000 0.289 472 T C -0.697 174.062 174.700 0.098 0.000 1.044 472 T CA -0.668 61.475 62.100 0.071 0.000 1.023 472 T CB 1.171 70.069 68.868 0.050 0.000 1.123 472 T HN 0.333 nan 8.240 nan 0.000 0.512 473 Y N 1.378 121.695 120.300 0.030 0.000 2.526 473 Y HA 0.473 5.025 4.550 0.003 0.000 0.330 473 Y C -0.045 175.881 175.900 0.044 0.000 1.156 473 Y CA 0.154 58.282 58.100 0.047 0.000 1.419 473 Y CB -0.184 38.296 38.460 0.034 0.000 1.250 473 Y HN 1.087 nan 8.280 nan 0.000 0.540 474 A N 3.934 126.359 122.820 -0.658 0.000 2.569 474 A HA 0.845 5.167 4.320 0.003 0.000 0.290 474 A C -1.060 176.165 177.584 -0.598 0.000 1.136 474 A CA -0.161 51.585 52.037 -0.485 0.000 0.710 474 A CB 1.280 20.117 19.000 -0.271 0.000 1.303 474 A HN 1.050 nan 8.150 nan 0.000 0.413 475 S N -1.106 114.441 115.700 -0.254 0.000 2.596 475 S HA 0.833 5.304 4.470 0.003 0.000 0.270 475 S C -1.421 173.163 174.600 -0.028 0.000 1.155 475 S CA -0.330 57.838 58.200 -0.054 0.000 0.827 475 S CB 1.253 64.454 63.200 0.002 0.000 1.130 475 S HN 2.217 nan 8.310 nan 0.000 0.467 476 V N 0.291 120.218 119.914 0.022 0.000 3.120 476 V HA 0.569 4.690 4.120 0.003 0.000 0.303 476 V C -1.565 174.441 176.094 -0.145 0.000 1.238 476 V CA -0.569 61.686 62.300 -0.076 0.000 1.008 476 V CB 2.135 33.916 31.823 -0.070 0.000 1.064 476 V HN 1.088 nan 8.190 nan 0.000 0.434 477 E N 2.990 122.951 120.200 -0.398 0.000 2.250 477 E HA 0.606 4.958 4.350 0.003 0.000 0.269 477 E C -1.805 174.495 176.600 -0.500 0.000 1.018 477 E CA -0.420 55.592 56.400 -0.646 0.000 0.873 477 E CB 2.122 31.064 29.700 -1.265 0.000 1.134 477 E HN 0.665 nan 8.360 nan 0.000 0.403 478 Y N -1.277 118.828 120.300 -0.324 0.000 2.581 478 Y HA 0.558 5.109 4.550 0.002 0.000 0.345 478 Y C -1.227 174.839 175.900 0.276 0.000 1.036 478 Y CA -1.128 57.003 58.100 0.051 0.000 1.042 478 Y CB 1.386 39.834 38.460 -0.021 0.000 1.289 478 Y HN 0.483 nan 8.280 nan 0.000 0.471 479 E N 0.514 121.009 120.200 0.493 0.000 2.343 479 E HA 0.410 4.762 4.350 0.003 0.000 0.278 479 E C -1.337 175.517 176.600 0.422 0.000 0.910 479 E CA -1.117 55.479 56.400 0.328 0.000 0.757 479 E CB 2.111 31.961 29.700 0.249 0.000 1.218 479 E HN 0.810 nan 8.360 nan 0.000 0.435 480 T N 0.695 115.494 114.554 0.408 0.000 2.856 480 T HA 0.273 4.625 4.350 0.003 0.000 0.306 480 T C -0.030 174.895 174.700 0.374 0.000 1.062 480 T CA -0.399 61.961 62.100 0.432 0.000 1.083 480 T CB 0.789 69.960 68.868 0.505 0.000 0.984 480 T HN 0.561 nan 8.240 nan 0.000 0.542 481 Q N 0.660 120.703 119.800 0.406 0.000 2.345 481 Q HA 0.332 4.674 4.340 0.003 0.000 0.275 481 Q C -1.510 174.766 176.000 0.460 0.000 1.063 481 Q CA -1.107 54.913 55.803 0.362 0.000 0.819 481 Q CB 1.938 30.843 28.738 0.278 0.000 1.356 481 Q HN 0.636 nan 8.270 nan 0.000 0.418 482 D N 1.017 121.666 120.400 0.415 0.000 2.443 482 D HA 0.210 4.852 4.640 0.003 0.000 0.239 482 D C 0.370 176.913 176.300 0.405 0.000 1.136 482 D CA 0.569 54.826 54.000 0.427 0.000 0.879 482 D CB 1.162 42.123 40.800 0.268 0.000 1.195 482 D HN 0.688 nan 8.370 nan 0.000 0.443 483 G N -0.098 108.939 108.800 0.394 0.000 3.157 483 G HA2 0.104 4.066 3.960 0.003 0.000 0.206 483 G HA3 0.104 4.066 3.960 0.003 0.000 0.206 483 G C 1.044 176.091 174.900 0.245 0.000 1.903 483 G CA 0.303 45.627 45.100 0.372 0.000 0.771 483 G HN 0.478 nan 8.290 nan 0.000 0.750 484 T N -1.028 113.639 114.554 0.188 0.000 3.035 484 T HA 0.453 4.804 4.350 0.003 0.000 0.259 484 T C 1.255 176.045 174.700 0.150 0.000 1.078 484 T CA 0.909 63.093 62.100 0.140 0.000 1.132 484 T CB -0.145 68.784 68.868 0.102 0.000 0.900 484 T HN 0.649 nan 8.240 nan 0.000 0.480 485 A N 1.286 124.230 122.820 0.206 0.000 2.388 485 A HA 0.640 4.961 4.320 0.003 0.000 0.257 485 A C 0.131 177.923 177.584 0.347 0.000 1.095 485 A CA -0.528 51.666 52.037 0.261 0.000 0.791 485 A CB 0.432 19.642 19.000 0.350 0.000 1.029 485 A HN 0.352 nan 8.150 nan 0.000 0.489 486 S N 0.568 116.359 115.700 0.152 0.000 2.500 486 S HA 0.613 5.085 4.470 0.003 0.000 0.301 486 S C 0.226 174.443 174.600 -0.637 0.000 1.092 486 S CA -0.138 58.026 58.200 -0.059 0.000 1.030 486 S CB 1.591 64.756 63.200 -0.059 0.000 1.031 486 S HN 1.318 nan 8.310 nan 0.000 0.483 487 A N 1.643 123.897 122.820 -0.943 0.000 2.546 487 A HA 0.499 4.821 4.320 0.003 0.000 0.243 487 A C 1.511 178.750 177.584 -0.575 0.000 1.063 487 A CA 0.659 51.980 52.037 -1.193 0.000 0.757 487 A CB -0.949 17.680 19.000 -0.617 0.000 0.991 487 A HN 1.840 nan 8.150 nan 0.000 0.503 488 G N 1.046 109.543 108.800 -0.505 0.000 2.241 488 G HA2 -0.276 3.686 3.960 0.003 0.000 0.244 488 G HA3 -0.276 3.686 3.960 0.003 0.000 0.244 488 G C 1.098 175.872 174.900 -0.209 0.000 0.998 488 G CA 1.353 46.293 45.100 -0.267 0.000 0.621 488 G HN 2.131 nan 8.290 nan 0.000 0.519 489 T N -3.603 110.805 114.554 -0.243 0.000 3.028 489 T HA 0.257 4.608 4.350 0.003 0.000 0.250 489 T C 1.392 176.026 174.700 -0.111 0.000 0.979 489 T CA 1.423 63.439 62.100 -0.139 0.000 1.004 489 T CB 0.426 69.240 68.868 -0.090 0.000 1.120 489 T HN 0.107 nan 8.240 nan 0.000 0.482 490 D N 0.224 120.534 120.400 -0.150 0.000 2.455 490 D HA 0.298 4.939 4.640 0.003 0.000 0.228 490 D C 0.152 176.484 176.300 0.053 0.000 1.070 490 D CA 0.283 54.280 54.000 -0.005 0.000 0.881 490 D CB 0.952 41.817 40.800 0.108 0.000 1.087 490 D HN 0.595 nan 8.370 nan 0.000 0.498 491 F N -0.199 119.629 119.950 -0.204 0.000 2.741 491 F HA 0.448 4.976 4.527 0.003 0.000 0.313 491 F C -1.133 174.561 175.800 -0.176 0.000 1.153 491 F CA -1.723 56.133 58.000 -0.240 0.000 0.931 491 F CB 0.982 39.626 39.000 -0.594 0.000 1.335 491 F HN -0.287 nan 8.300 nan 0.000 0.460 492 V N 0.757 120.671 119.914 0.000 0.000 2.383 492 V HA 0.823 4.945 4.120 0.003 0.000 0.275 492 V C 0.485 176.622 176.094 0.073 0.000 1.036 492 V CA -0.179 62.084 62.300 -0.060 0.000 0.889 492 V CB 0.319 32.147 31.823 0.010 0.000 0.985 492 V HN 1.296 nan 8.190 nan 0.000 0.459 493 G N 4.398 113.153 108.800 -0.074 0.000 2.432 493 G HA2 0.433 4.394 3.960 0.003 0.000 0.239 493 G HA3 0.433 4.394 3.960 0.003 0.000 0.239 493 G C -0.211 174.780 174.900 0.152 0.000 1.291 493 G CA -0.394 44.773 45.100 0.113 0.000 0.863 493 G HN 1.029 nan 8.290 nan 0.000 0.560 494 R N 0.643 121.280 120.500 0.228 0.000 2.626 494 R HA 0.530 4.872 4.340 0.003 0.000 0.274 494 R C -1.117 175.235 176.300 0.086 0.000 1.031 494 R CA -0.834 55.368 56.100 0.170 0.000 0.898 494 R CB 1.959 32.422 30.300 0.271 0.000 1.222 494 R HN 0.589 nan 8.270 nan 0.000 0.455 495 K N 1.696 122.029 120.400 -0.112 0.000 2.498 495 K HA 0.686 5.008 4.320 0.003 0.000 0.254 495 K C -1.468 174.777 176.600 -0.592 0.000 0.933 495 K CA -0.664 55.406 56.287 -0.361 0.000 0.806 495 K CB 2.284 34.720 32.500 -0.107 0.000 1.301 495 K HN 0.734 nan 8.250 nan 0.000 0.432 496 G N 1.803 109.929 108.800 -1.124 0.000 2.649 496 G HA2 0.490 4.452 3.960 0.003 0.000 0.290 496 G HA3 0.490 4.452 3.960 0.003 0.000 0.290 496 G C -2.327 172.259 174.900 -0.523 0.000 1.426 496 G CA -0.818 43.838 45.100 -0.741 0.000 0.794 496 G HN 0.489 nan 8.290 nan 0.000 0.483 497 L N 0.156 121.256 121.223 -0.205 0.000 2.333 497 L HA 0.764 5.105 4.340 0.003 0.000 0.280 497 L C -1.248 175.609 176.870 -0.022 0.000 1.004 497 L CA -0.866 53.907 54.840 -0.110 0.000 0.820 497 L CB 1.544 43.560 42.059 -0.072 0.000 1.247 497 L HN 0.316 nan 8.230 nan 0.000 0.416 498 L N 4.419 125.645 121.223 0.005 0.000 2.265 498 L HA 0.504 4.846 4.340 0.003 0.000 0.289 498 L C -0.017 176.801 176.870 -0.087 0.000 1.033 498 L CA 0.258 55.061 54.840 -0.062 0.000 0.814 498 L CB 0.943 43.005 42.059 0.006 0.000 1.203 498 L HN 0.662 nan 8.230 nan 0.000 0.423 499 S N 4.359 119.947 115.700 -0.187 0.000 2.462 499 S HA 0.615 5.086 4.470 0.003 0.000 0.294 499 S C -0.630 173.770 174.600 -0.334 0.000 1.144 499 S CA -0.226 57.911 58.200 -0.106 0.000 1.088 499 S CB 0.490 63.775 63.200 0.142 0.000 1.009 499 S HN 0.243 nan 8.310 nan 0.000 0.484 500 F N 3.609 123.368 119.950 -0.317 0.000 2.443 500 F HA 0.386 4.915 4.527 0.004 0.000 0.369 500 F C -2.358 173.314 175.800 -0.213 0.000 1.090 500 F CA -2.358 55.508 58.000 -0.223 0.000 1.129 500 F CB 0.646 39.512 39.000 -0.222 0.000 1.367 500 F HN 0.302 nan 8.300 nan 0.000 0.465 501 P HA 0.098 nan 4.420 nan 0.000 0.271 501 P C -2.523 174.860 177.300 0.139 0.000 1.244 501 P CA -1.145 62.087 63.100 0.220 0.000 0.793 501 P CB 0.005 31.805 31.700 0.167 0.000 0.984 502 P HA -0.009 nan 4.420 nan 0.000 0.263 502 P C 0.994 178.336 177.300 0.070 0.000 1.175 502 P CA 1.733 64.886 63.100 0.088 0.000 0.761 502 P CB -0.192 31.555 31.700 0.078 0.000 0.794 503 G N 1.370 110.205 108.800 0.058 0.000 2.199 503 G HA2 -0.206 3.755 3.960 0.003 0.000 0.254 503 G HA3 -0.206 3.755 3.960 0.003 0.000 0.254 503 G C 0.066 174.999 174.900 0.056 0.000 0.982 503 G CA 0.154 45.283 45.100 0.049 0.000 0.632 503 G HN 0.725 nan 8.290 nan 0.000 0.529 504 V N -0.721 119.241 119.914 0.079 0.000 2.394 504 V HA 0.754 4.876 4.120 0.003 0.000 0.282 504 V C 0.434 176.632 176.094 0.174 0.000 1.031 504 V CA 0.083 62.443 62.300 0.100 0.000 0.881 504 V CB 1.744 33.613 31.823 0.077 0.000 0.982 504 V HN 0.322 nan 8.190 nan 0.000 0.451 505 D N 2.118 122.604 120.400 0.142 0.000 2.469 505 D HA 0.197 4.838 4.640 0.003 0.000 0.215 505 D C 0.204 176.610 176.300 0.176 0.000 1.154 505 D CA 0.294 54.370 54.000 0.127 0.000 0.832 505 D CB 0.311 41.135 40.800 0.040 0.000 1.008 505 D HN 0.914 nan 8.370 nan 0.000 0.506 506 E N -1.100 119.242 120.200 0.237 0.000 2.407 506 E HA 0.473 4.824 4.350 0.003 0.000 0.279 506 E C -1.308 175.306 176.600 0.023 0.000 1.012 506 E CA -1.042 55.497 56.400 0.232 0.000 0.800 506 E CB 1.265 31.015 29.700 0.083 0.000 1.276 506 E HN -0.204 nan 8.360 nan 0.000 0.452 507 Q N 1.061 120.827 119.800 -0.057 0.000 2.359 507 Q HA 0.506 4.848 4.340 0.003 0.000 0.274 507 Q C -1.138 174.841 176.000 -0.035 0.000 1.074 507 Q CA -0.649 55.020 55.803 -0.224 0.000 0.810 507 Q CB 2.812 31.197 28.738 -0.589 0.000 1.342 507 Q HN 0.556 nan 8.270 nan 0.000 0.427 508 R N 1.206 121.690 120.500 -0.027 0.000 2.803 508 R HA 0.765 5.107 4.340 0.003 0.000 0.276 508 R C -0.735 175.590 176.300 0.041 0.000 0.978 508 R CA -0.512 55.564 56.100 -0.040 0.000 0.939 508 R CB 1.500 31.759 30.300 -0.068 0.000 1.179 508 R HN 0.555 nan 8.270 nan 0.000 0.472 509 F N -1.808 118.035 119.950 -0.177 0.000 2.662 509 F HA 0.631 5.160 4.527 0.002 0.000 0.312 509 F C -0.997 174.660 175.800 -0.238 0.000 1.113 509 F CA -1.385 56.502 58.000 -0.189 0.000 0.951 509 F CB 1.353 40.213 39.000 -0.234 0.000 1.344 509 F HN 0.157 nan 8.300 nan 0.000 0.462 510 R N 1.773 122.249 120.500 -0.039 0.000 2.532 510 R HA 0.712 5.053 4.340 0.003 0.000 0.295 510 R C -1.306 174.898 176.300 -0.160 0.000 0.968 510 R CA -0.981 54.986 56.100 -0.222 0.000 0.916 510 R CB 1.980 32.205 30.300 -0.124 0.000 1.124 510 R HN 0.530 nan 8.270 nan 0.000 0.463 511 I N 2.304 122.598 120.570 -0.459 0.000 2.433 511 I HA 0.232 4.403 4.170 0.003 0.000 0.292 511 I C 0.006 176.060 176.117 -0.106 0.000 1.001 511 I CA -0.677 60.471 61.300 -0.253 0.000 1.119 511 I CB 1.922 39.701 38.000 -0.369 0.000 1.289 511 I HN 0.571 nan 8.210 nan 0.000 0.438 512 E N 4.653 124.892 120.200 0.065 0.000 2.259 512 E HA 0.407 4.759 4.350 0.003 0.000 0.281 512 E C -0.858 175.857 176.600 0.192 0.000 1.027 512 E CA -0.526 55.941 56.400 0.111 0.000 0.838 512 E CB 2.015 31.761 29.700 0.075 0.000 1.066 512 E HN 0.236 nan 8.360 nan 0.000 0.401 513 V N 4.840 124.880 119.914 0.211 0.000 2.427 513 V HA 0.282 4.404 4.120 0.003 0.000 0.286 513 V C 0.086 176.251 176.094 0.119 0.000 1.034 513 V CA -0.615 61.812 62.300 0.212 0.000 0.893 513 V CB 1.131 33.100 31.823 0.243 0.000 0.982 513 V HN 0.585 nan 8.190 nan 0.000 0.452 514 I N 4.012 124.633 120.570 0.085 0.000 2.315 514 I HA 0.294 4.466 4.170 0.003 0.000 0.291 514 I C 0.294 176.434 176.117 0.039 0.000 1.006 514 I CA -0.157 61.166 61.300 0.038 0.000 1.265 514 I CB 1.123 39.119 38.000 -0.006 0.000 1.387 514 I HN 0.578 nan 8.210 nan 0.000 0.475 522 D N 1.004 121.413 120.400 0.016 0.000 2.329 522 D HA 0.318 4.960 4.640 0.003 0.000 0.246 522 D C -0.587 175.728 176.300 0.025 0.000 1.111 522 D CA 0.007 54.016 54.000 0.015 0.000 0.941 522 D CB 1.167 41.969 40.800 0.003 0.000 1.169 522 D HN 0.290 nan 8.370 nan 0.000 0.441 523 E N -0.125 120.094 120.200 0.032 0.000 2.299 523 E HA 0.506 4.858 4.350 0.003 0.000 0.265 523 E C -0.447 176.171 176.600 0.029 0.000 0.911 523 E CA -0.721 55.712 56.400 0.055 0.000 0.789 523 E CB 2.150 31.906 29.700 0.093 0.000 1.246 523 E HN 0.605 nan 8.360 nan 0.000 0.427 524 C N -0.076 119.237 119.300 0.022 0.000 2.994 524 C HA 0.941 5.403 4.460 0.003 0.000 0.304 524 C C -0.573 174.372 174.990 -0.076 0.000 1.273 524 C CA -0.973 57.970 59.018 -0.125 0.000 1.537 524 C CB 0.032 27.618 27.740 -0.257 0.000 2.001 524 C HN 0.814 nan 8.230 nan 0.000 0.471 525 F N -0.951 118.676 119.950 -0.537 0.000 2.824 525 F HA 0.921 5.449 4.527 0.003 0.000 0.330 525 F C -1.631 173.656 175.800 -0.855 0.000 1.175 525 F CA -1.316 56.351 58.000 -0.555 0.000 0.974 525 F CB 0.974 39.663 39.000 -0.517 0.000 1.430 525 F HN 0.625 nan 8.300 nan 0.000 0.507 526 Y N 0.400 120.670 120.300 -0.050 0.000 2.609 526 Y HA 0.774 5.328 4.550 0.006 0.000 0.342 526 Y C -0.784 175.125 175.900 0.016 0.000 1.058 526 Y CA -1.300 56.730 58.100 -0.117 0.000 1.055 526 Y CB 2.382 40.839 38.460 -0.004 0.000 1.292 526 Y HN 0.490 nan 8.280 nan 0.000 0.476 527 I N 2.099 122.759 120.570 0.149 0.000 2.569 527 I HA 0.535 4.707 4.170 0.003 0.000 0.290 527 I C -1.035 175.327 176.117 0.409 0.000 1.088 527 I CA -0.960 60.506 61.300 0.277 0.000 1.047 527 I CB 2.252 40.379 38.000 0.211 0.000 1.237 527 I HN 0.575 nan 8.210 nan 0.000 0.421 528 R N 6.232 127.048 120.500 0.526 0.000 2.711 528 R HA 0.797 5.139 4.340 0.003 0.000 0.284 528 R C -1.671 175.008 176.300 0.630 0.000 0.968 528 R CA -0.869 55.565 56.100 0.557 0.000 0.924 528 R CB 1.811 32.321 30.300 0.350 0.000 1.162 528 R HN 0.528 nan 8.270 nan 0.000 0.465 529 L N 3.644 125.163 121.223 0.495 0.000 2.334 529 L HA 0.581 4.923 4.340 0.003 0.000 0.277 529 L C -0.536 176.561 176.870 0.378 0.000 1.075 529 L CA -0.669 54.342 54.840 0.286 0.000 0.804 529 L CB 0.693 42.769 42.059 0.027 0.000 1.174 529 L HN 0.734 nan 8.230 nan 0.000 0.438 530 F N 0.517 120.515 119.950 0.079 0.000 2.713 530 F HA 0.469 4.998 4.527 0.002 0.000 0.311 530 F C -0.314 175.508 175.800 0.036 0.000 1.141 530 F CA -1.551 56.483 58.000 0.056 0.000 0.939 530 F CB 0.865 39.900 39.000 0.058 0.000 1.325 530 F HN 0.399 nan 8.300 nan 0.000 0.453 531 N N 0.563 119.335 118.700 0.121 0.000 2.714 531 N HA -0.113 4.629 4.740 0.003 0.000 0.253 531 N C -2.747 172.726 175.510 -0.062 0.000 1.024 531 N CA 0.758 53.815 53.050 0.013 0.000 0.726 531 N CB -1.456 37.012 38.487 -0.031 0.000 0.908 531 N HN 0.648 nan 8.380 nan 0.000 0.542 532 P HA 0.053 nan 4.420 nan 0.000 0.268 532 P C 0.441 177.724 177.300 -0.028 0.000 1.205 532 P CA -0.024 63.048 63.100 -0.046 0.000 0.771 532 P CB 0.644 32.325 31.700 -0.031 0.000 0.858 533 S N 1.244 116.922 115.700 -0.037 0.000 2.606 533 S HA 0.050 4.522 4.470 0.003 0.000 0.257 533 S C 0.303 174.901 174.600 -0.004 0.000 1.327 533 S CA -0.631 57.566 58.200 -0.005 0.000 0.984 533 S CB 0.120 63.326 63.200 0.009 0.000 0.941 533 S HN 0.569 nan 8.310 nan 0.000 0.576 534 E N -0.200 120.007 120.200 0.012 0.000 2.465 534 E HA 0.335 4.687 4.350 0.003 0.000 0.260 534 E C 1.319 177.914 176.600 -0.008 0.000 0.980 534 E CA 0.873 57.275 56.400 0.004 0.000 0.927 534 E CB -0.336 29.368 29.700 0.006 0.000 0.934 534 E HN 1.082 nan 8.360 nan 0.000 0.459 535 G N 2.487 111.283 108.800 -0.006 0.000 2.179 535 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 535 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 535 G C 0.089 175.003 174.900 0.023 0.000 0.977 535 G CA 0.277 45.376 45.100 -0.001 0.000 0.641 535 G HN 0.762 nan 8.290 nan 0.000 0.533 536 V N -0.186 119.727 119.914 -0.002 0.000 2.472 536 V HA 0.837 4.959 4.120 0.003 0.000 0.290 536 V C -0.053 176.041 176.094 -0.000 0.000 1.037 536 V CA -0.393 61.897 62.300 -0.016 0.000 0.908 536 V CB 1.751 33.524 31.823 -0.084 0.000 0.985 536 V HN 0.386 nan 8.190 nan 0.000 0.454 537 K N 5.946 126.352 120.400 0.010 0.000 2.345 537 K HA 0.570 4.891 4.320 0.003 0.000 0.255 537 K C -0.769 175.844 176.600 0.021 0.000 0.934 537 K CA -0.821 55.479 56.287 0.021 0.000 0.801 537 K CB 1.637 34.156 32.500 0.031 0.000 1.137 537 K HN 0.875 nan 8.250 nan 0.000 0.424 538 L N 2.404 123.644 121.223 0.029 0.000 2.473 538 L HA 0.314 4.656 4.340 0.003 0.000 0.268 538 L C 0.347 177.251 176.870 0.057 0.000 1.215 538 L CA -0.214 54.654 54.840 0.047 0.000 0.823 538 L CB 0.803 42.898 42.059 0.059 0.000 1.099 538 L HN 0.763 nan 8.230 nan 0.000 0.483 539 A N 1.321 124.192 122.820 0.086 0.000 2.469 539 A HA 0.654 4.975 4.320 0.003 0.000 0.299 539 A C -0.736 176.866 177.584 0.030 0.000 1.098 539 A CA -0.581 51.463 52.037 0.012 0.000 0.737 539 A CB 1.448 20.387 19.000 -0.103 0.000 1.312 539 A HN 0.323 nan 8.150 nan 0.000 0.414 540 V N 2.718 122.619 119.914 -0.021 0.000 2.673 540 V HA 0.227 4.349 4.120 0.003 0.000 0.303 540 V C -1.849 174.230 176.094 -0.025 0.000 1.046 540 V CA -0.362 61.947 62.300 0.016 0.000 1.126 540 V CB 0.543 32.360 31.823 -0.010 0.000 0.934 540 V HN 0.782 nan 8.190 nan 0.000 0.487 541 P HA 0.254 nan 4.420 nan 0.000 0.287 541 P C 0.160 177.698 177.300 0.397 0.000 1.294 541 P CA -0.374 62.874 63.100 0.248 0.000 0.776 541 P CB 0.828 32.693 31.700 0.274 0.000 0.889 542 M N 1.622 121.421 119.600 0.332 0.000 2.371 542 M HA 0.365 4.847 4.480 0.003 0.000 0.246 542 M C -0.393 176.223 176.300 0.526 0.000 1.103 542 M CA 0.562 56.076 55.300 0.357 0.000 1.010 542 M CB 0.270 32.993 32.600 0.205 0.000 1.457 542 M HN 0.025 nan 8.290 nan 0.000 0.486 543 I N 1.865 122.710 120.570 0.458 0.000 2.466 543 I HA 0.606 4.777 4.170 0.003 0.000 0.289 543 I C -0.390 175.810 176.117 0.137 0.000 1.026 543 I CA -0.961 60.551 61.300 0.353 0.000 1.078 543 I CB 2.099 40.213 38.000 0.189 0.000 1.249 543 I HN 0.172 nan 8.210 nan 0.000 0.429 544 A N 4.293 126.924 122.820 -0.314 0.000 2.310 544 A HA 0.750 5.072 4.320 0.003 0.000 0.299 544 A C -0.160 177.302 177.584 -0.202 0.000 1.147 544 A CA -0.267 51.471 52.037 -0.498 0.000 0.818 544 A CB 0.646 18.936 19.000 -1.182 0.000 1.096 544 A HN 0.642 nan 8.150 nan 0.000 0.495 545 T N 1.747 116.177 114.554 -0.207 0.000 2.794 545 T HA 0.528 4.880 4.350 0.003 0.000 0.280 545 T C -0.570 173.708 174.700 -0.704 0.000 0.987 545 T CA -0.262 61.597 62.100 -0.402 0.000 0.993 545 T CB 1.092 69.826 68.868 -0.223 0.000 0.939 545 T HN 0.440 nan 8.240 nan 0.000 0.449 546 V N 4.352 123.710 119.914 -0.926 0.000 2.444 546 V HA 0.520 4.642 4.120 0.003 0.000 0.294 546 V C -0.366 175.280 176.094 -0.747 0.000 1.022 546 V CA -0.883 60.848 62.300 -0.949 0.000 0.850 546 V CB 1.494 32.415 31.823 -1.502 0.000 0.992 546 V HN 0.815 nan 8.190 nan 0.000 0.426 547 M N 6.675 125.965 119.600 -0.516 0.000 2.149 547 M HA 0.610 5.092 4.480 0.003 0.000 0.342 547 M C -0.934 175.240 176.300 -0.209 0.000 1.068 547 M CA -0.216 54.916 55.300 -0.281 0.000 0.991 547 M CB 0.969 33.480 32.600 -0.149 0.000 1.596 547 M HN 0.528 nan 8.290 nan 0.000 0.439 548 I N 6.544 127.052 120.570 -0.104 0.000 2.315 548 I HA 0.330 4.501 4.170 0.003 0.000 0.291 548 I C -0.514 175.586 176.117 -0.028 0.000 1.006 548 I CA -0.409 60.863 61.300 -0.047 0.000 1.265 548 I CB 0.487 38.517 38.000 0.049 0.000 1.387 548 I HN 0.628 nan 8.210 nan 0.000 0.475 549 L N 0.000 121.202 121.223 -0.035 0.000 2.949 549 L HA 0.000 4.342 4.340 0.003 0.000 0.249 549 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 549 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502