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 3ead_1_C DATA FIRST_RESID 442 DATA SEQUENCE IRMYFEPGHY TVMENCGEFE VRVVRRGDIS TYASVEYETQ DGTASAGTDF DATA SEQUENCE VGRKGLLSFP PGVDEQRFRI EVIDDDVFEE DECFYIRLFN PSEGVKLAVP DATA SEQUENCE MIATVMILDD DH 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 0.000 176.093 176.117 -0.040 0.000 1.063 442 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 442 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 443 R N 6.119 126.603 120.500 -0.027 0.000 2.740 443 R HA 0.874 5.215 4.340 0.000 0.000 0.282 443 R C -1.141 175.140 176.300 -0.033 0.000 0.969 443 R CA -1.046 55.066 56.100 0.019 0.000 0.918 443 R CB 2.926 33.293 30.300 0.113 0.000 1.175 443 R HN 0.472 nan 8.270 nan 0.000 0.464 444 M N 2.280 121.864 119.600 -0.026 0.000 2.464 444 M HA 0.498 4.978 4.480 0.000 0.000 0.308 444 M C -1.587 174.747 176.300 0.056 0.000 1.127 444 M CA -0.848 54.369 55.300 -0.138 0.000 0.913 444 M CB 2.242 34.683 32.600 -0.265 0.000 1.689 444 M HN 0.689 nan 8.290 nan 0.000 0.445 445 Y N -0.800 119.423 120.300 -0.129 0.000 2.641 445 Y HA 0.590 5.141 4.550 0.001 0.000 0.333 445 Y C -1.806 174.048 175.900 -0.076 0.000 1.174 445 Y CA -1.662 56.394 58.100 -0.074 0.000 1.057 445 Y CB 0.608 39.075 38.460 0.012 0.000 1.322 445 Y HN 0.444 nan 8.280 nan 0.000 0.457 446 F N 1.833 121.938 119.950 0.258 0.000 2.471 446 F HA 0.367 4.894 4.527 -0.000 0.000 0.353 446 F C 0.475 176.399 175.800 0.206 0.000 1.113 446 F CA 0.485 58.605 58.000 0.200 0.000 1.262 446 F CB 0.888 40.030 39.000 0.237 0.000 1.146 446 F HN 0.597 nan 8.300 nan 0.000 0.578 447 E N 5.408 125.797 120.200 0.315 0.000 2.378 447 E HA 0.248 4.599 4.350 0.000 0.000 0.282 447 E C -2.719 173.969 176.600 0.147 0.000 0.910 447 E CA -2.232 54.293 56.400 0.210 0.000 0.816 447 E CB 1.590 31.383 29.700 0.155 0.000 1.359 447 E HN 0.145 nan 8.360 nan 0.000 0.397 448 P HA 0.055 nan 4.420 nan 0.000 0.268 448 P C 0.540 177.813 177.300 -0.045 0.000 1.208 448 P CA 0.128 63.162 63.100 -0.110 0.000 0.777 448 P CB 0.955 32.384 31.700 -0.452 0.000 0.875 449 G N -0.339 108.448 108.800 -0.023 0.000 2.939 449 G HA2 -0.016 3.944 3.960 0.000 0.000 0.210 449 G HA3 -0.016 3.944 3.960 0.000 0.000 0.210 449 G C 0.142 174.970 174.900 -0.119 0.000 1.160 449 G CA 0.543 45.666 45.100 0.038 0.000 0.770 449 G HN 0.652 nan 8.290 nan 0.000 0.543 450 H N -1.061 117.748 119.070 -0.435 0.000 2.679 450 H HA 0.626 5.182 4.556 0.000 0.000 0.360 450 H C -1.893 172.978 175.328 -0.761 0.000 1.105 450 H CA -1.060 54.732 56.048 -0.426 0.000 1.196 450 H CB 1.412 31.011 29.762 -0.272 0.000 1.636 450 H HN 0.027 nan 8.280 nan 0.000 0.531 451 Y N 2.208 121.894 120.300 -1.024 0.000 2.406 451 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 451 Y C -0.090 175.192 175.900 -1.029 0.000 0.975 451 Y CA -0.901 56.712 58.100 -0.812 0.000 1.056 451 Y CB 2.435 40.451 38.460 -0.740 0.000 1.210 451 Y HN 0.686 nan 8.280 nan 0.000 0.448 452 T N 1.797 116.062 114.554 -0.481 0.000 2.841 452 T HA 0.815 5.165 4.350 0.000 0.000 0.283 452 T C -1.743 172.794 174.700 -0.273 0.000 1.000 452 T CA -0.597 61.304 62.100 -0.332 0.000 0.977 452 T CB 1.399 70.222 68.868 -0.075 0.000 0.979 452 T HN 0.572 nan 8.240 nan 0.000 0.446 453 V N 5.499 125.250 119.914 -0.272 0.000 3.012 453 V HA 0.558 4.678 4.120 0.000 0.000 0.307 453 V C -0.979 175.044 176.094 -0.119 0.000 1.166 453 V CA -1.118 61.041 62.300 -0.234 0.000 0.974 453 V CB 2.391 33.945 31.823 -0.449 0.000 1.040 453 V HN 1.004 nan 8.190 nan 0.000 0.428 454 M N 3.008 122.573 119.600 -0.057 0.000 2.241 454 M HA 0.318 4.798 4.480 0.000 0.000 0.335 454 M C 1.295 177.601 176.300 0.010 0.000 1.122 454 M CA 0.208 55.495 55.300 -0.020 0.000 1.164 454 M CB 0.326 32.924 32.600 -0.004 0.000 1.459 454 M HN 0.929 nan 8.290 nan 0.000 0.461 455 E N 2.065 122.275 120.200 0.016 0.000 2.268 455 E HA -0.189 4.161 4.350 0.000 0.000 0.195 455 E C 0.665 177.296 176.600 0.051 0.000 0.995 455 E CA 1.204 57.630 56.400 0.043 0.000 0.836 455 E CB 0.054 29.772 29.700 0.030 0.000 0.763 455 E HN 0.726 nan 8.360 nan 0.000 0.491 456 N N 1.058 119.781 118.700 0.039 0.000 2.346 456 N HA -0.044 4.696 4.740 0.000 0.000 0.225 456 N C 1.294 176.832 175.510 0.046 0.000 1.144 456 N CA 0.484 53.559 53.050 0.041 0.000 0.837 456 N CB -0.517 37.990 38.487 0.033 0.000 1.069 456 N HN 0.353 nan 8.380 nan 0.000 0.487 457 C N -3.435 115.901 119.300 0.061 0.000 2.514 457 C HA 0.545 5.005 4.460 0.000 0.000 0.271 457 C C 1.887 176.925 174.990 0.080 0.000 1.399 457 C CA 0.229 59.290 59.018 0.070 0.000 1.765 457 C CB -1.043 26.749 27.740 0.087 0.000 1.893 457 C HN 0.555 nan 8.230 nan 0.000 0.531 458 G N 1.732 110.582 108.800 0.084 0.000 5.045 458 G HA2 -0.245 3.715 3.960 0.000 0.000 0.229 458 G HA3 -0.245 3.715 3.960 0.000 0.000 0.229 458 G C -0.047 174.905 174.900 0.085 0.000 1.440 458 G CA 0.770 45.912 45.100 0.070 0.000 0.936 458 G HN 1.134 nan 8.290 nan 0.000 0.690 459 E N -0.086 120.166 120.200 0.086 0.000 2.413 459 E HA 0.664 5.014 4.350 0.000 0.000 0.277 459 E C -0.824 175.850 176.600 0.124 0.000 0.958 459 E CA -0.990 55.451 56.400 0.068 0.000 0.779 459 E CB 2.009 31.693 29.700 -0.026 0.000 1.278 459 E HN 1.156 nan 8.360 nan 0.000 0.456 460 F N -0.986 118.933 119.950 -0.052 0.000 2.593 460 F HA 0.621 5.148 4.527 0.000 0.000 0.320 460 F C -0.538 175.147 175.800 -0.192 0.000 1.060 460 F CA -1.333 56.604 58.000 -0.105 0.000 0.940 460 F CB 1.562 40.490 39.000 -0.120 0.000 1.268 460 F HN 0.480 nan 8.300 nan 0.000 0.475 461 E N 1.765 121.899 120.200 -0.110 0.000 2.200 461 E HA 0.517 4.867 4.350 0.000 0.000 0.283 461 E C -1.290 175.054 176.600 -0.427 0.000 1.015 461 E CA -0.689 55.540 56.400 -0.285 0.000 0.819 461 E CB 1.536 31.165 29.700 -0.118 0.000 1.081 461 E HN 0.625 nan 8.360 nan 0.000 0.397 462 V N 4.793 124.199 119.914 -0.846 0.000 2.617 462 V HA 0.455 4.575 4.120 0.000 0.000 0.298 462 V C 0.143 175.906 176.094 -0.551 0.000 1.048 462 V CA -0.568 61.171 62.300 -0.935 0.000 0.964 462 V CB 1.653 32.668 31.823 -1.347 0.000 1.004 462 V HN 0.643 nan 8.190 nan 0.000 0.466 463 R N 2.228 122.709 120.500 -0.031 0.000 2.621 463 R HA 0.770 5.111 4.340 0.000 0.000 0.292 463 R C -2.006 174.424 176.300 0.218 0.000 0.969 463 R CA -0.391 55.744 56.100 0.059 0.000 0.887 463 R CB 2.153 32.508 30.300 0.092 0.000 1.180 463 R HN 0.547 nan 8.270 nan 0.000 0.450 464 V N 4.115 124.107 119.914 0.130 0.000 2.680 464 V HA 0.525 4.645 4.120 0.000 0.000 0.309 464 V C -0.569 175.574 176.094 0.080 0.000 1.052 464 V CA -0.802 61.528 62.300 0.048 0.000 0.908 464 V CB 1.978 33.831 31.823 0.050 0.000 1.001 464 V HN 0.510 nan 8.190 nan 0.000 0.431 465 V N 4.435 124.259 119.914 -0.149 0.000 2.680 465 V HA 0.631 4.751 4.120 0.000 0.000 0.309 465 V C -0.296 175.539 176.094 -0.431 0.000 1.052 465 V CA -0.744 61.410 62.300 -0.243 0.000 0.908 465 V CB 2.219 33.782 31.823 -0.433 0.000 1.001 465 V HN 0.832 nan 8.190 nan 0.000 0.431 466 R N 4.520 124.818 120.500 -0.337 0.000 2.437 466 R HA 0.585 4.925 4.340 0.000 0.000 0.310 466 R C -1.119 175.041 176.300 -0.234 0.000 0.955 466 R CA -0.707 55.124 56.100 -0.448 0.000 0.851 466 R CB 1.428 31.327 30.300 -0.669 0.000 1.161 466 R HN 0.615 nan 8.270 nan 0.000 0.446 467 R N 1.558 121.961 120.500 -0.161 0.000 2.854 467 R HA 0.638 4.978 4.340 0.000 0.000 0.271 467 R C 0.275 176.553 176.300 -0.037 0.000 0.996 467 R CA -0.082 55.991 56.100 -0.046 0.000 0.961 467 R CB 1.708 32.045 30.300 0.063 0.000 1.182 467 R HN 0.925 nan 8.270 nan 0.000 0.479 468 G N 1.222 110.013 108.800 -0.015 0.000 2.516 468 G HA2 -0.244 3.717 3.960 0.000 0.000 0.220 468 G HA3 -0.244 3.717 3.960 0.000 0.000 0.220 468 G C -0.985 173.903 174.900 -0.019 0.000 1.165 468 G CA -0.279 44.812 45.100 -0.015 0.000 1.013 468 G HN 0.533 nan 8.290 nan 0.000 0.590 469 D N 1.268 121.655 120.400 -0.021 0.000 2.389 469 D HA 0.259 4.899 4.640 0.000 0.000 0.263 469 D C 1.460 177.748 176.300 -0.020 0.000 1.255 469 D CA 0.145 54.136 54.000 -0.014 0.000 0.914 469 D CB 0.111 40.903 40.800 -0.013 0.000 1.116 469 D HN 0.373 nan 8.370 nan 0.000 0.502 470 I N 2.597 123.163 120.570 -0.006 0.000 3.810 470 I HA -0.088 4.082 4.170 0.000 0.000 0.322 470 I C 2.089 178.219 176.117 0.022 0.000 1.288 470 I CA -0.058 61.244 61.300 0.003 0.000 1.143 470 I CB 0.068 38.077 38.000 0.015 0.000 1.012 470 I HN 0.236 nan 8.210 nan 0.000 0.423 471 S N -0.085 115.627 115.700 0.019 0.000 2.348 471 S HA -0.071 4.399 4.470 0.000 0.000 0.219 471 S C 1.338 175.967 174.600 0.047 0.000 1.033 471 S CA 1.230 59.448 58.200 0.030 0.000 0.974 471 S CB 0.067 63.280 63.200 0.022 0.000 0.868 471 S HN 0.428 nan 8.310 nan 0.000 0.459 472 T N -0.489 114.094 114.554 0.047 0.000 2.912 472 T HA 0.412 4.763 4.350 0.000 0.000 0.280 472 T C -0.923 173.848 174.700 0.119 0.000 0.989 472 T CA -0.782 61.367 62.100 0.082 0.000 0.995 472 T CB 0.674 69.583 68.868 0.069 0.000 1.077 472 T HN 0.371 nan 8.240 nan 0.000 0.531 473 Y N 1.638 121.954 120.300 0.027 0.000 2.304 473 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 473 Y C -0.334 175.589 175.900 0.039 0.000 1.123 473 Y CA -0.567 57.562 58.100 0.048 0.000 1.218 473 Y CB 0.244 38.730 38.460 0.042 0.000 1.207 473 Y HN 0.770 nan 8.280 nan 0.000 0.495 474 A N 4.118 126.592 122.820 -0.576 0.000 2.469 474 A HA 0.808 5.128 4.320 0.000 0.000 0.299 474 A C -1.064 176.148 177.584 -0.620 0.000 1.098 474 A CA -0.223 51.537 52.037 -0.462 0.000 0.737 474 A CB 1.318 20.142 19.000 -0.293 0.000 1.312 474 A HN 0.976 nan 8.150 nan 0.000 0.414 475 S N -0.630 114.894 115.700 -0.293 0.000 2.618 475 S HA 0.866 5.336 4.470 0.000 0.000 0.277 475 S C -1.216 173.346 174.600 -0.063 0.000 1.138 475 S CA -0.607 57.529 58.200 -0.105 0.000 0.844 475 S CB 1.472 64.671 63.200 -0.002 0.000 1.127 475 S HN 2.015 nan 8.310 nan 0.000 0.474 476 V N 0.446 120.348 119.914 -0.019 0.000 3.120 476 V HA 0.534 4.654 4.120 0.000 0.000 0.303 476 V C -1.651 174.346 176.094 -0.162 0.000 1.238 476 V CA -0.629 61.611 62.300 -0.099 0.000 1.008 476 V CB 2.182 33.951 31.823 -0.090 0.000 1.064 476 V HN 1.095 nan 8.190 nan 0.000 0.434 477 E N 3.437 123.389 120.200 -0.413 0.000 2.227 477 E HA 0.623 4.973 4.350 0.000 0.000 0.268 477 E C -1.833 174.417 176.600 -0.583 0.000 0.990 477 E CA -0.496 55.500 56.400 -0.674 0.000 0.856 477 E CB 2.364 31.342 29.700 -1.203 0.000 1.159 477 E HN 0.676 nan 8.360 nan 0.000 0.401 478 Y N -1.496 118.591 120.300 -0.356 0.000 2.581 478 Y HA 0.588 5.138 4.550 0.000 0.000 0.345 478 Y C -1.106 174.971 175.900 0.296 0.000 1.036 478 Y CA -1.146 56.978 58.100 0.040 0.000 1.042 478 Y CB 1.538 39.951 38.460 -0.079 0.000 1.289 478 Y HN 0.542 nan 8.280 nan 0.000 0.471 479 E N 0.237 120.758 120.200 0.534 0.000 2.352 479 E HA 0.440 4.790 4.350 0.000 0.000 0.280 479 E C -1.483 175.369 176.600 0.420 0.000 0.930 479 E CA -1.163 55.453 56.400 0.360 0.000 0.765 479 E CB 2.112 31.960 29.700 0.248 0.000 1.219 479 E HN 0.768 nan 8.360 nan 0.000 0.434 480 T N 0.641 115.436 114.554 0.402 0.000 2.913 480 T HA 0.335 4.686 4.350 0.000 0.000 0.297 480 T C -0.047 174.882 174.700 0.382 0.000 1.029 480 T CA -0.584 61.780 62.100 0.440 0.000 1.104 480 T CB 0.978 70.143 68.868 0.494 0.000 0.964 480 T HN 0.543 nan 8.240 nan 0.000 0.532 481 Q N 0.870 120.920 119.800 0.418 0.000 2.394 481 Q HA 0.403 4.744 4.340 0.000 0.000 0.273 481 Q C -1.303 174.987 176.000 0.483 0.000 1.089 481 Q CA -1.172 54.853 55.803 0.369 0.000 0.812 481 Q CB 1.699 30.606 28.738 0.282 0.000 1.353 481 Q HN 0.606 nan 8.270 nan 0.000 0.438 482 D N 0.825 121.469 120.400 0.408 0.000 2.414 482 D HA 0.257 4.897 4.640 0.000 0.000 0.242 482 D C 0.235 176.794 176.300 0.432 0.000 1.129 482 D CA 0.484 54.735 54.000 0.418 0.000 0.885 482 D CB 1.240 42.199 40.800 0.264 0.000 1.198 482 D HN 0.676 nan 8.370 nan 0.000 0.437 483 G N -0.079 108.998 108.800 0.461 0.000 3.306 483 G HA2 0.118 4.079 3.960 0.000 0.000 0.202 483 G HA3 0.118 4.079 3.960 0.000 0.000 0.202 483 G C 1.019 176.082 174.900 0.271 0.000 1.673 483 G CA 0.214 45.580 45.100 0.444 0.000 0.776 483 G HN 0.464 nan 8.290 nan 0.000 0.740 484 T N -0.897 113.786 114.554 0.215 0.000 3.043 484 T HA 0.427 4.777 4.350 0.000 0.000 0.263 484 T C 1.229 176.024 174.700 0.159 0.000 1.094 484 T CA 0.912 63.103 62.100 0.151 0.000 1.127 484 T CB -0.141 68.789 68.868 0.103 0.000 0.905 484 T HN 0.679 nan 8.240 nan 0.000 0.490 485 A N 1.672 124.625 122.820 0.220 0.000 2.363 485 A HA 0.621 4.941 4.320 0.000 0.000 0.270 485 A C 0.231 178.026 177.584 0.351 0.000 1.121 485 A CA -0.660 51.546 52.037 0.282 0.000 0.800 485 A CB 0.349 19.584 19.000 0.391 0.000 1.052 485 A HN 0.430 nan 8.150 nan 0.000 0.493 486 S N 0.938 116.763 115.700 0.208 0.000 2.537 486 S HA 0.682 5.152 4.470 0.000 0.000 0.301 486 S C 0.305 174.672 174.600 -0.389 0.000 1.092 486 S CA -0.217 58.020 58.200 0.061 0.000 1.048 486 S CB 1.699 64.901 63.200 0.003 0.000 1.053 486 S HN 1.323 nan 8.310 nan 0.000 0.501 487 A N 1.084 123.480 122.820 -0.707 0.000 2.483 487 A HA 0.525 4.845 4.320 0.000 0.000 0.238 487 A C 1.529 178.765 177.584 -0.581 0.000 1.070 487 A CA 0.362 51.699 52.037 -1.166 0.000 0.770 487 A CB -1.081 17.529 19.000 -0.650 0.000 1.008 487 A HN 2.064 nan 8.150 nan 0.000 0.497 488 G N 0.438 108.919 108.800 -0.532 0.000 2.212 488 G HA2 -0.280 3.681 3.960 0.000 0.000 0.266 488 G HA3 -0.280 3.681 3.960 0.000 0.000 0.266 488 G C 0.946 175.725 174.900 -0.201 0.000 0.978 488 G CA 1.649 46.582 45.100 -0.278 0.000 0.632 488 G HN 2.250 nan 8.290 nan 0.000 0.537 489 T N -4.864 109.556 114.554 -0.224 0.000 3.048 489 T HA 0.283 4.633 4.350 0.000 0.000 0.254 489 T C 1.222 175.870 174.700 -0.087 0.000 0.942 489 T CA 1.260 63.288 62.100 -0.119 0.000 0.931 489 T CB 0.552 69.375 68.868 -0.075 0.000 1.220 489 T HN 0.038 nan 8.240 nan 0.000 0.503 490 D N 0.157 120.482 120.400 -0.126 0.000 2.489 490 D HA 0.336 4.977 4.640 0.000 0.000 0.231 490 D C -0.055 176.318 176.300 0.121 0.000 1.114 490 D CA 0.263 54.282 54.000 0.030 0.000 0.842 490 D CB 1.391 42.289 40.800 0.162 0.000 1.133 490 D HN 0.600 nan 8.370 nan 0.000 0.506 491 F N -0.741 119.115 119.950 -0.157 0.000 2.799 491 F HA 0.366 4.893 4.527 0.000 0.000 0.316 491 F C -1.269 174.433 175.800 -0.164 0.000 1.155 491 F CA -1.659 56.232 58.000 -0.183 0.000 0.916 491 F CB 0.864 39.605 39.000 -0.432 0.000 1.294 491 F HN -0.273 nan 8.300 nan 0.000 0.447 492 V N 1.235 121.112 119.914 -0.061 0.000 2.567 492 V HA 0.892 5.012 4.120 0.000 0.000 0.289 492 V C 0.283 176.381 176.094 0.008 0.000 1.049 492 V CA 0.238 62.455 62.300 -0.139 0.000 0.969 492 V CB 0.976 32.766 31.823 -0.055 0.000 0.995 492 V HN 1.445 nan 8.190 nan 0.000 0.471 493 G N 4.665 113.413 108.800 -0.086 0.000 2.380 493 G HA2 0.527 4.487 3.960 0.000 0.000 0.262 493 G HA3 0.527 4.487 3.960 0.000 0.000 0.262 493 G C -0.391 174.593 174.900 0.140 0.000 1.243 493 G CA -0.577 44.581 45.100 0.097 0.000 0.865 493 G HN 1.055 nan 8.290 nan 0.000 0.513 494 R N 1.508 122.148 120.500 0.234 0.000 2.686 494 R HA 0.543 4.883 4.340 0.000 0.000 0.283 494 R C -0.810 175.564 176.300 0.124 0.000 0.978 494 R CA -0.742 55.474 56.100 0.194 0.000 0.897 494 R CB 1.611 32.091 30.300 0.299 0.000 1.192 494 R HN 0.484 nan 8.270 nan 0.000 0.457 495 K N 0.995 121.347 120.400 -0.081 0.000 2.422 495 K HA 0.701 5.021 4.320 0.000 0.000 0.251 495 K C -1.042 175.179 176.600 -0.632 0.000 0.933 495 K CA -0.782 55.311 56.287 -0.324 0.000 0.798 495 K CB 2.461 34.905 32.500 -0.093 0.000 1.238 495 K HN 0.761 nan 8.250 nan 0.000 0.428 496 G N 0.936 108.994 108.800 -1.236 0.000 2.559 496 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 496 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 496 G C -2.346 172.156 174.900 -0.664 0.000 1.424 496 G CA -0.741 43.846 45.100 -0.854 0.000 0.786 496 G HN 0.358 nan 8.290 nan 0.000 0.485 497 L N 0.238 121.306 121.223 -0.258 0.000 2.313 497 L HA 0.760 5.100 4.340 0.000 0.000 0.283 497 L C -1.095 175.772 176.870 -0.005 0.000 1.013 497 L CA -0.856 53.904 54.840 -0.133 0.000 0.816 497 L CB 1.439 43.444 42.059 -0.089 0.000 1.236 497 L HN 0.330 nan 8.230 nan 0.000 0.419 498 L N 4.272 125.515 121.223 0.035 0.000 2.264 498 L HA 0.499 4.839 4.340 0.000 0.000 0.289 498 L C 0.079 176.952 176.870 0.006 0.000 1.044 498 L CA 0.189 55.042 54.840 0.021 0.000 0.807 498 L CB 1.108 43.222 42.059 0.092 0.000 1.192 498 L HN 0.637 nan 8.230 nan 0.000 0.425 499 S N 4.111 119.760 115.700 -0.086 0.000 2.462 499 S HA 0.589 5.059 4.470 0.000 0.000 0.294 499 S C -0.524 173.930 174.600 -0.244 0.000 1.144 499 S CA -0.222 57.960 58.200 -0.029 0.000 1.088 499 S CB 0.526 63.822 63.200 0.159 0.000 1.009 499 S HN 0.265 nan 8.310 nan 0.000 0.484 500 F N 4.088 123.866 119.950 -0.287 0.000 2.453 500 F HA 0.339 4.867 4.527 0.001 0.000 0.358 500 F C -2.183 173.527 175.800 -0.150 0.000 1.129 500 F CA -2.143 55.731 58.000 -0.210 0.000 1.200 500 F CB 0.923 39.772 39.000 -0.252 0.000 1.431 500 F HN 0.314 nan 8.300 nan 0.000 0.503 501 P HA 0.057 nan 4.420 nan 0.000 0.269 501 P C -2.585 174.816 177.300 0.168 0.000 1.217 501 P CA -1.264 61.995 63.100 0.265 0.000 0.783 501 P CB -0.022 31.778 31.700 0.166 0.000 0.898 502 P HA -0.008 nan 4.420 nan 0.000 0.263 502 P C 1.129 178.474 177.300 0.075 0.000 1.175 502 P CA 1.689 64.849 63.100 0.100 0.000 0.761 502 P CB -0.259 31.491 31.700 0.082 0.000 0.794 503 G N 1.293 110.130 108.800 0.062 0.000 2.258 503 G HA2 -0.213 3.748 3.960 0.000 0.000 0.233 503 G HA3 -0.213 3.748 3.960 0.000 0.000 0.233 503 G C 0.083 175.016 174.900 0.055 0.000 1.006 503 G CA 0.104 45.233 45.100 0.048 0.000 0.620 503 G HN 0.767 nan 8.290 nan 0.000 0.511 504 V N 0.267 120.229 119.914 0.079 0.000 2.439 504 V HA 0.747 4.867 4.120 0.000 0.000 0.282 504 V C 0.425 176.627 176.094 0.180 0.000 1.039 504 V CA 0.337 62.690 62.300 0.088 0.000 0.913 504 V CB 1.695 33.541 31.823 0.038 0.000 0.983 504 V HN 0.437 nan 8.190 nan 0.000 0.460 505 D N 2.468 122.958 120.400 0.150 0.000 2.501 505 D HA 0.224 4.864 4.640 0.000 0.000 0.224 505 D C 0.123 176.567 176.300 0.241 0.000 1.202 505 D CA 0.235 54.333 54.000 0.163 0.000 0.829 505 D CB 0.157 40.986 40.800 0.049 0.000 1.023 505 D HN 0.925 nan 8.370 nan 0.000 0.499 506 E N -1.084 119.280 120.200 0.273 0.000 2.390 506 E HA 0.454 4.805 4.350 0.000 0.000 0.280 506 E C -1.357 175.176 176.600 -0.112 0.000 0.992 506 E CA -1.060 55.462 56.400 0.203 0.000 0.790 506 E CB 1.284 31.023 29.700 0.065 0.000 1.248 506 E HN -0.186 nan 8.360 nan 0.000 0.447 507 Q N 1.253 120.955 119.800 -0.162 0.000 2.345 507 Q HA 0.506 4.847 4.340 0.000 0.000 0.275 507 Q C -1.207 174.753 176.000 -0.068 0.000 1.063 507 Q CA -0.648 54.980 55.803 -0.292 0.000 0.819 507 Q CB 2.875 31.241 28.738 -0.622 0.000 1.356 507 Q HN 0.584 nan 8.270 nan 0.000 0.418 508 R N 1.259 121.725 120.500 -0.057 0.000 2.750 508 R HA 0.762 5.102 4.340 0.000 0.000 0.281 508 R C -0.828 175.469 176.300 -0.005 0.000 0.972 508 R CA -0.499 55.552 56.100 -0.081 0.000 0.912 508 R CB 1.580 31.825 30.300 -0.091 0.000 1.187 508 R HN 0.556 nan 8.270 nan 0.000 0.464 509 F N -1.667 118.168 119.950 -0.190 0.000 2.662 509 F HA 0.639 5.166 4.527 0.000 0.000 0.312 509 F C -1.018 174.626 175.800 -0.260 0.000 1.113 509 F CA -1.384 56.486 58.000 -0.217 0.000 0.951 509 F CB 1.350 40.160 39.000 -0.318 0.000 1.344 509 F HN 0.046 nan 8.300 nan 0.000 0.462 510 R N 2.377 122.843 120.500 -0.056 0.000 2.514 510 R HA 0.570 4.910 4.340 0.000 0.000 0.301 510 R C -1.236 174.941 176.300 -0.205 0.000 0.962 510 R CA -0.781 55.176 56.100 -0.238 0.000 0.882 510 R CB 2.187 32.407 30.300 -0.133 0.000 1.143 510 R HN 0.595 nan 8.270 nan 0.000 0.452 511 I N 1.955 122.189 120.570 -0.560 0.000 2.354 511 I HA 0.226 4.396 4.170 0.000 0.000 0.292 511 I C 0.594 176.529 176.117 -0.304 0.000 0.989 511 I CA -0.635 60.407 61.300 -0.430 0.000 1.188 511 I CB 1.548 39.212 38.000 -0.560 0.000 1.342 511 I HN 0.513 nan 8.210 nan 0.000 0.457 512 E N 5.389 125.565 120.200 -0.040 0.000 2.259 512 E HA 0.345 4.695 4.350 0.000 0.000 0.281 512 E C -1.201 175.487 176.600 0.146 0.000 1.037 512 E CA -0.356 56.070 56.400 0.043 0.000 0.854 512 E CB 1.244 30.965 29.700 0.036 0.000 1.051 512 E HN 0.343 nan 8.360 nan 0.000 0.409 513 V N 6.370 126.395 119.914 0.185 0.000 2.472 513 V HA 0.301 4.421 4.120 0.000 0.000 0.290 513 V C 0.183 176.354 176.094 0.128 0.000 1.037 513 V CA -0.591 61.845 62.300 0.227 0.000 0.908 513 V CB 1.491 33.479 31.823 0.274 0.000 0.985 513 V HN 0.613 nan 8.190 nan 0.000 0.454 514 I N 3.618 124.247 120.570 0.098 0.000 2.353 514 I HA 0.336 4.506 4.170 0.000 0.000 0.293 514 I C -0.385 175.758 176.117 0.044 0.000 0.992 514 I CA -0.244 61.082 61.300 0.042 0.000 1.268 514 I CB 1.262 39.257 38.000 -0.008 0.000 1.387 514 I HN 0.532 nan 8.210 nan 0.000 0.478 515 D N 5.556 125.977 120.400 0.036 0.000 2.392 515 D HA 0.263 4.903 4.640 0.000 0.000 0.228 515 D C -0.592 175.724 176.300 0.026 0.000 1.074 515 D CA -0.402 53.619 54.000 0.035 0.000 0.838 515 D CB 0.916 41.738 40.800 0.037 0.000 1.067 515 D HN 0.569 nan 8.370 nan 0.000 0.511 516 D N 1.126 121.542 120.400 0.026 0.000 2.589 516 D HA 0.366 5.006 4.640 0.000 0.000 0.268 516 D C -0.228 176.094 176.300 0.036 0.000 1.182 516 D CA -0.458 53.558 54.000 0.026 0.000 1.087 516 D CB 0.435 41.249 40.800 0.023 0.000 1.186 516 D HN 0.029 nan 8.370 nan 0.000 0.620 517 D N -1.193 119.233 120.400 0.043 0.000 2.571 517 D HA 0.226 4.866 4.640 0.000 0.000 0.239 517 D C -0.781 175.569 176.300 0.083 0.000 1.267 517 D CA -0.144 53.892 54.000 0.060 0.000 0.823 517 D CB 0.734 41.564 40.800 0.049 0.000 1.056 517 D HN 0.134 nan 8.370 nan 0.000 0.494 518 V N 1.555 121.517 119.914 0.080 0.000 2.481 518 V HA 0.302 4.422 4.120 0.000 0.000 0.286 518 V C 0.335 176.513 176.094 0.141 0.000 1.042 518 V CA -1.099 61.267 62.300 0.110 0.000 0.928 518 V CB 1.225 33.096 31.823 0.080 0.000 0.986 518 V HN 0.051 nan 8.190 nan 0.000 0.462 519 F N 3.884 123.861 119.950 0.044 0.000 2.553 519 F HA 0.339 4.867 4.527 0.000 0.000 0.356 519 F C 0.522 176.342 175.800 0.033 0.000 1.142 519 F CA 0.664 58.687 58.000 0.040 0.000 1.322 519 F CB 0.403 39.428 39.000 0.041 0.000 1.126 519 F HN 0.613 nan 8.300 nan 0.000 0.599 520 E N 3.240 122.973 120.200 -0.778 0.000 2.392 520 E HA 0.177 4.527 4.350 0.000 0.000 0.279 520 E C -1.191 174.991 176.600 -0.696 0.000 0.964 520 E CA -1.039 55.051 56.400 -0.516 0.000 0.777 520 E CB 1.694 31.263 29.700 -0.217 0.000 1.249 520 E HN 0.566 nan 8.360 nan 0.000 0.449 521 E N 1.056 121.057 120.200 -0.330 0.000 2.410 521 E HA 0.049 4.399 4.350 0.000 0.000 0.255 521 E C -0.632 175.878 176.600 -0.150 0.000 1.194 521 E CA -0.267 56.015 56.400 -0.198 0.000 0.955 521 E CB 0.377 30.041 29.700 -0.060 0.000 0.988 521 E HN 0.348 nan 8.360 nan 0.000 0.461 522 D N 2.214 122.556 120.400 -0.096 0.000 2.493 522 D HA 0.003 4.643 4.640 0.000 0.000 0.240 522 D C 0.134 176.416 176.300 -0.030 0.000 1.142 522 D CA 0.745 54.709 54.000 -0.060 0.000 0.872 522 D CB 0.382 41.155 40.800 -0.045 0.000 1.173 522 D HN 0.309 nan 8.370 nan 0.000 0.467 523 E N 0.297 120.490 120.200 -0.011 0.000 2.393 523 E HA 0.597 4.947 4.350 0.000 0.000 0.273 523 E C -1.006 175.606 176.600 0.020 0.000 0.918 523 E CA -0.963 55.452 56.400 0.025 0.000 0.773 523 E CB 1.004 30.739 29.700 0.059 0.000 1.275 523 E HN 0.348 nan 8.360 nan 0.000 0.451 524 C N 0.888 120.196 119.300 0.015 0.000 2.399 524 C HA 0.848 5.308 4.460 0.000 0.000 0.348 524 C C -0.253 174.745 174.990 0.013 0.000 1.183 524 C CA -0.711 58.237 59.018 -0.117 0.000 2.023 524 C CB -0.549 27.033 27.740 -0.263 0.000 2.361 524 C HN 0.804 nan 8.230 nan 0.000 0.521 525 F N -1.031 118.695 119.950 -0.374 0.000 2.790 525 F HA 0.897 5.424 4.527 0.000 0.000 0.337 525 F C -1.531 173.868 175.800 -0.668 0.000 1.163 525 F CA -1.324 56.469 58.000 -0.345 0.000 0.997 525 F CB 0.882 39.673 39.000 -0.348 0.000 1.437 525 F HN 0.490 nan 8.300 nan 0.000 0.512 526 Y N 0.446 120.739 120.300 -0.013 0.000 2.576 526 Y HA 0.757 5.308 4.550 0.001 0.000 0.346 526 Y C -0.721 175.220 175.900 0.070 0.000 1.018 526 Y CA -1.404 56.663 58.100 -0.055 0.000 1.050 526 Y CB 2.282 40.772 38.460 0.049 0.000 1.280 526 Y HN 0.472 nan 8.280 nan 0.000 0.474 527 I N 2.066 122.747 120.570 0.184 0.000 2.512 527 I HA 0.452 4.622 4.170 0.000 0.000 0.287 527 I C -0.846 175.536 176.117 0.441 0.000 1.069 527 I CA -0.806 60.674 61.300 0.300 0.000 1.056 527 I CB 2.165 40.298 38.000 0.221 0.000 1.229 527 I HN 0.466 nan 8.210 nan 0.000 0.429 528 R N 6.966 127.774 120.500 0.513 0.000 2.343 528 R HA 0.627 4.967 4.340 0.000 0.000 0.320 528 R C -1.353 175.306 176.300 0.599 0.000 0.956 528 R CA -0.614 55.781 56.100 0.491 0.000 0.836 528 R CB 1.275 31.773 30.300 0.331 0.000 1.151 528 R HN 0.653 nan 8.270 nan 0.000 0.450 529 L N 6.041 127.571 121.223 0.511 0.000 2.371 529 L HA 0.474 4.815 4.340 0.000 0.000 0.272 529 L C -0.365 176.725 176.870 0.366 0.000 1.124 529 L CA -0.371 54.657 54.840 0.313 0.000 0.816 529 L CB 0.566 42.672 42.059 0.079 0.000 1.129 529 L HN 0.632 nan 8.230 nan 0.000 0.448 530 F N 0.228 120.225 119.950 0.080 0.000 2.741 530 F HA 0.464 4.991 4.527 0.000 0.000 0.313 530 F C -0.107 175.709 175.800 0.027 0.000 1.153 530 F CA -1.572 56.458 58.000 0.050 0.000 0.931 530 F CB 0.771 39.801 39.000 0.049 0.000 1.335 530 F HN 0.376 nan 8.300 nan 0.000 0.460 531 N N 0.511 119.265 118.700 0.090 0.000 2.740 531 N HA -0.114 4.626 4.740 0.000 0.000 0.248 531 N C -2.712 172.752 175.510 -0.077 0.000 1.062 531 N CA 0.824 53.864 53.050 -0.017 0.000 0.704 531 N CB -1.404 37.031 38.487 -0.086 0.000 0.968 531 N HN 0.661 nan 8.380 nan 0.000 0.547 532 P HA 0.081 nan 4.420 nan 0.000 0.272 532 P C 0.196 177.473 177.300 -0.038 0.000 1.223 532 P CA -0.086 62.977 63.100 -0.062 0.000 0.784 532 P CB 0.614 32.285 31.700 -0.050 0.000 0.923 533 S N 0.258 115.931 115.700 -0.045 0.000 2.600 533 S HA 0.040 4.510 4.470 0.000 0.000 0.265 533 S C 1.360 175.954 174.600 -0.010 0.000 1.325 533 S CA -0.479 57.714 58.200 -0.011 0.000 1.002 533 S CB 0.490 63.695 63.200 0.009 0.000 0.921 533 S HN 0.604 nan 8.310 nan 0.000 0.554 534 E N 1.579 121.785 120.200 0.009 0.000 2.132 534 E HA -0.268 4.082 4.350 0.000 0.000 0.218 534 E C 1.969 178.568 176.600 -0.002 0.000 1.058 534 E CA 1.813 58.218 56.400 0.008 0.000 0.882 534 E CB -0.975 28.735 29.700 0.017 0.000 0.774 534 E HN 0.915 nan 8.360 nan 0.000 0.467 535 G N -0.067 108.728 108.800 -0.008 0.000 2.534 535 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 535 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 535 G C 0.486 175.368 174.900 -0.030 0.000 1.128 535 G CA 0.274 45.364 45.100 -0.016 0.000 0.784 535 G HN 0.126 nan 8.290 nan 0.000 0.542 536 V N 1.161 121.049 119.914 -0.044 0.000 2.385 536 V HA 0.331 4.452 4.120 0.000 0.000 0.269 536 V C -0.237 175.833 176.094 -0.040 0.000 1.043 536 V CA -0.706 61.556 62.300 -0.065 0.000 0.906 536 V CB 1.226 32.981 31.823 -0.114 0.000 0.995 536 V HN 0.083 nan 8.190 nan 0.000 0.467 537 K N 4.426 124.810 120.400 -0.027 0.000 2.118 537 K HA 0.636 4.956 4.320 0.000 0.000 0.267 537 K C -0.425 176.174 176.600 -0.003 0.000 0.991 537 K CA -0.263 56.020 56.287 -0.008 0.000 0.916 537 K CB 1.139 33.639 32.500 -0.000 0.000 1.041 537 K HN 0.492 nan 8.250 nan 0.000 0.455 538 L N 1.230 122.462 121.223 0.014 0.000 2.439 538 L HA 0.689 5.029 4.340 0.000 0.000 0.259 538 L C 0.086 176.987 176.870 0.052 0.000 1.129 538 L CA -0.726 54.135 54.840 0.034 0.000 0.803 538 L CB 1.279 43.367 42.059 0.049 0.000 1.161 538 L HN 0.687 nan 8.230 nan 0.000 0.462 539 A N 0.392 123.264 122.820 0.086 0.000 2.566 539 A HA 0.621 4.941 4.320 0.000 0.000 0.292 539 A C -0.946 176.672 177.584 0.056 0.000 1.112 539 A CA -0.543 51.520 52.037 0.043 0.000 0.707 539 A CB 1.727 20.723 19.000 -0.007 0.000 1.302 539 A HN 0.481 nan 8.150 nan 0.000 0.409 540 V N 1.526 121.437 119.914 -0.005 0.000 2.637 540 V HA 0.554 4.675 4.120 0.000 0.000 0.296 540 V C -2.216 173.862 176.094 -0.027 0.000 1.046 540 V CA -1.148 61.165 62.300 0.022 0.000 1.066 540 V CB 0.740 32.570 31.823 0.012 0.000 0.968 540 V HN 0.732 nan 8.190 nan 0.000 0.483 541 P HA 0.253 nan 4.420 nan 0.000 0.287 541 P C -0.017 177.503 177.300 0.367 0.000 1.294 541 P CA -0.412 62.823 63.100 0.225 0.000 0.776 541 P CB 1.362 33.209 31.700 0.245 0.000 0.889 542 M N 3.031 122.819 119.600 0.314 0.000 2.346 542 M HA 0.294 4.774 4.480 0.000 0.000 0.280 542 M C -1.036 175.563 176.300 0.497 0.000 1.075 542 M CA 0.325 55.841 55.300 0.360 0.000 0.989 542 M CB -0.116 32.604 32.600 0.200 0.000 1.447 542 M HN 0.102 nan 8.290 nan 0.000 0.511 543 I N 2.168 123.002 120.570 0.439 0.000 2.439 543 I HA 0.506 4.676 4.170 0.000 0.000 0.283 543 I C -0.090 176.138 176.117 0.186 0.000 1.023 543 I CA -0.797 60.723 61.300 0.366 0.000 1.100 543 I CB 1.886 40.039 38.000 0.255 0.000 1.238 543 I HN 0.218 nan 8.210 nan 0.000 0.445 544 A N 4.399 127.098 122.820 -0.203 0.000 2.409 544 A HA 0.543 4.863 4.320 0.000 0.000 0.262 544 A C 0.463 177.919 177.584 -0.214 0.000 1.113 544 A CA -0.224 51.531 52.037 -0.469 0.000 0.790 544 A CB 0.195 18.447 19.000 -1.246 0.000 1.046 544 A HN 0.724 nan 8.150 nan 0.000 0.496 545 T N -0.192 114.269 114.554 -0.155 0.000 2.875 545 T HA 0.601 4.951 4.350 0.000 0.000 0.284 545 T C -0.448 173.957 174.700 -0.492 0.000 0.995 545 T CA -0.599 61.319 62.100 -0.303 0.000 1.060 545 T CB 0.995 69.828 68.868 -0.058 0.000 0.967 545 T HN 0.646 nan 8.240 nan 0.000 0.476 546 V N 4.179 123.618 119.914 -0.791 0.000 2.525 546 V HA 0.514 4.634 4.120 0.000 0.000 0.299 546 V C -0.369 175.306 176.094 -0.698 0.000 1.034 546 V CA -0.879 60.873 62.300 -0.914 0.000 0.863 546 V CB 1.513 32.509 31.823 -1.379 0.000 0.999 546 V HN 1.066 nan 8.190 nan 0.000 0.423 547 M N 5.950 125.254 119.600 -0.492 0.000 2.180 547 M HA 0.638 5.118 4.480 0.000 0.000 0.350 547 M C -1.110 175.065 176.300 -0.208 0.000 1.125 547 M CA 0.026 55.186 55.300 -0.234 0.000 1.031 547 M CB 1.069 33.633 32.600 -0.059 0.000 1.623 547 M HN 0.565 nan 8.290 nan 0.000 0.451 548 I N 6.363 126.873 120.570 -0.100 0.000 2.339 548 I HA 0.352 4.523 4.170 0.000 0.000 0.290 548 I C -1.090 174.998 176.117 -0.048 0.000 0.994 548 I CA -0.533 60.738 61.300 -0.049 0.000 1.191 548 I CB 1.082 39.117 38.000 0.058 0.000 1.343 548 I HN 0.612 nan 8.210 nan 0.000 0.458 549 L N 5.399 126.587 121.223 -0.057 0.000 2.317 549 L HA 0.439 4.779 4.340 0.000 0.000 0.281 549 L C -0.347 176.488 176.870 -0.057 0.000 1.024 549 L CA -0.622 54.182 54.840 -0.060 0.000 0.810 549 L CB 1.644 43.670 42.059 -0.054 0.000 1.240 549 L HN 0.527 nan 8.230 nan 0.000 0.427 550 D N 0.913 121.258 120.400 -0.092 0.000 2.283 550 D HA 0.120 4.761 4.640 0.000 0.000 0.248 550 D C -0.019 176.245 176.300 -0.059 0.000 1.072 550 D CA -0.251 53.688 54.000 -0.101 0.000 0.929 550 D CB 1.181 41.845 40.800 -0.226 0.000 1.182 550 D HN 0.633 nan 8.370 nan 0.000 0.433 551 D N 1.289 121.679 120.400 -0.017 0.000 2.535 551 D HA 0.093 4.733 4.640 0.000 0.000 0.229 551 D C -0.731 175.609 176.300 0.066 0.000 1.238 551 D CA -0.337 53.677 54.000 0.023 0.000 0.824 551 D CB 0.018 40.833 40.800 0.025 0.000 1.045 551 D HN 0.188 nan 8.370 nan 0.000 0.500 552 D N 0.277 120.732 120.400 0.092 0.000 2.268 552 D HA 0.137 4.777 4.640 0.000 0.000 0.249 552 D C 0.177 176.652 176.300 0.291 0.000 1.008 552 D CA -0.456 53.649 54.000 0.175 0.000 0.939 552 D CB 1.404 42.306 40.800 0.169 0.000 1.170 552 D HN 0.238 nan 8.370 nan 0.000 0.468 553 H N 0.000 119.169 119.070 0.165 0.000 2.539 553 H HA 0.000 4.556 4.556 0.000 0.000 0.296 553 H CA 0.000 56.122 56.048 0.123 0.000 1.023 553 H CB 0.000 29.794 29.762 0.053 0.000 1.292 553 H HN 0.000 nan 8.280 nan 0.000 0.496