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_A DATA FIRST_RESID 442 DATA SEQUENCE IRMYFEPGHY TVMENCGEFE VRVVRRGDIS TYASVEYETQ DGTASAGTDF DATA SEQUENCE VGRKGLLSFP PGVDEQRFRI EVIDDDVFEE DECFYIRLFN PSEGVKLAVP DATA SEQUENCE MIATVMILDD D 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 0.000 176.088 176.117 -0.048 0.000 1.063 442 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 442 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 443 R N 5.759 126.241 120.500 -0.030 0.000 2.740 443 R HA 0.873 5.221 4.340 0.013 0.000 0.282 443 R C -1.127 175.187 176.300 0.024 0.000 0.969 443 R CA -0.981 55.135 56.100 0.027 0.000 0.918 443 R CB 2.885 33.234 30.300 0.083 0.000 1.175 443 R HN 0.520 nan 8.270 nan 0.000 0.464 444 M N 2.935 122.572 119.600 0.062 0.000 2.386 444 M HA 0.461 4.949 4.480 0.013 0.000 0.293 444 M C -1.623 174.787 176.300 0.183 0.000 1.120 444 M CA -0.696 54.588 55.300 -0.027 0.000 0.909 444 M CB 2.184 34.682 32.600 -0.170 0.000 1.661 444 M HN 0.654 nan 8.290 nan 0.000 0.452 445 Y N -0.837 119.417 120.300 -0.077 0.000 2.689 445 Y HA 0.613 5.172 4.550 0.014 0.000 0.333 445 Y C -1.570 174.315 175.900 -0.025 0.000 1.208 445 Y CA -1.626 56.467 58.100 -0.011 0.000 1.055 445 Y CB 0.873 39.361 38.460 0.047 0.000 1.304 445 Y HN 0.397 nan 8.280 nan 0.000 0.455 446 F N 1.592 121.695 119.950 0.254 0.000 2.456 446 F HA 0.338 4.872 4.527 0.012 0.000 0.358 446 F C 0.303 176.195 175.800 0.153 0.000 1.095 446 F CA 0.438 58.548 58.000 0.183 0.000 1.216 446 F CB 0.943 40.080 39.000 0.228 0.000 1.125 446 F HN 0.537 nan 8.300 nan 0.000 0.549 447 E N 5.673 126.013 120.200 0.233 0.000 2.361 447 E HA 0.316 4.674 4.350 0.013 0.000 0.270 447 E C -2.706 173.974 176.600 0.133 0.000 0.911 447 E CA -2.365 54.130 56.400 0.158 0.000 0.818 447 E CB 1.499 31.239 29.700 0.067 0.000 1.332 447 E HN 0.173 nan 8.360 nan 0.000 0.402 448 P HA 0.045 nan 4.420 nan 0.000 0.266 448 P C 0.472 177.673 177.300 -0.165 0.000 1.193 448 P CA 0.338 63.347 63.100 -0.150 0.000 0.770 448 P CB 0.913 32.334 31.700 -0.465 0.000 0.836 449 G N 0.496 109.223 108.800 -0.122 0.000 2.662 449 G HA2 -0.034 3.934 3.960 0.013 0.000 0.212 449 G HA3 -0.034 3.934 3.960 0.013 0.000 0.212 449 G C 0.027 174.786 174.900 -0.235 0.000 1.141 449 G CA 0.625 45.699 45.100 -0.044 0.000 0.797 449 G HN 0.568 nan 8.290 nan 0.000 0.531 450 H N -1.316 117.469 119.070 -0.476 0.000 2.524 450 H HA 0.621 5.184 4.556 0.012 0.000 0.353 450 H C -1.729 173.171 175.328 -0.713 0.000 1.136 450 H CA -0.887 54.896 56.048 -0.441 0.000 1.193 450 H CB 1.558 31.169 29.762 -0.252 0.000 1.558 450 H HN 0.015 nan 8.280 nan 0.000 0.515 451 Y N 2.434 122.494 120.300 -0.399 0.000 2.329 451 Y HA 0.285 4.842 4.550 0.012 0.000 0.328 451 Y C -0.432 175.274 175.900 -0.323 0.000 0.992 451 Y CA -0.846 57.074 58.100 -0.301 0.000 1.151 451 Y CB 2.203 40.404 38.460 -0.433 0.000 1.150 451 Y HN 0.569 nan 8.280 nan 0.000 0.450 452 T N 4.072 118.608 114.554 -0.030 0.000 2.770 452 T HA 0.592 4.950 4.350 0.013 0.000 0.297 452 T C -0.496 174.107 174.700 -0.161 0.000 0.997 452 T CA -0.489 61.567 62.100 -0.073 0.000 0.949 452 T CB 0.597 69.464 68.868 -0.002 0.000 0.941 452 T HN 0.299 nan 8.240 nan 0.000 0.457 453 V N 4.544 124.311 119.914 -0.245 0.000 2.864 453 V HA 0.527 4.655 4.120 0.013 0.000 0.314 453 V C -0.317 175.699 176.094 -0.129 0.000 1.073 453 V CA -1.108 61.038 62.300 -0.258 0.000 0.956 453 V CB 2.251 33.727 31.823 -0.578 0.000 1.023 453 V HN 0.758 nan 8.190 nan 0.000 0.435 454 M N 2.008 121.568 119.600 -0.067 0.000 2.233 454 M HA 0.304 4.792 4.480 0.013 0.000 0.355 454 M C 1.193 177.498 176.300 0.008 0.000 1.191 454 M CA -0.062 55.226 55.300 -0.021 0.000 1.101 454 M CB 0.708 33.308 32.600 -0.001 0.000 1.592 454 M HN 0.908 nan 8.290 nan 0.000 0.461 455 E N 2.859 123.069 120.200 0.016 0.000 2.171 455 E HA -0.256 4.102 4.350 0.013 0.000 0.197 455 E C 1.122 177.751 176.600 0.049 0.000 0.997 455 E CA 2.215 58.639 56.400 0.039 0.000 0.810 455 E CB 0.206 29.924 29.700 0.030 0.000 0.738 455 E HN 0.746 nan 8.360 nan 0.000 0.467 456 N N 0.224 118.948 118.700 0.040 0.000 2.467 456 N HA -0.105 4.643 4.740 0.013 0.000 0.184 456 N C 1.766 177.305 175.510 0.049 0.000 1.106 456 N CA 0.920 53.995 53.050 0.042 0.000 0.892 456 N CB -0.979 37.529 38.487 0.034 0.000 0.969 456 N HN 0.436 nan 8.380 nan 0.000 0.454 457 C N -1.758 117.576 119.300 0.057 0.000 2.449 457 C HA 0.417 4.885 4.460 0.013 0.000 0.283 457 C C 2.083 177.127 174.990 0.089 0.000 1.453 457 C CA 0.219 59.278 59.018 0.068 0.000 1.779 457 C CB -1.454 26.328 27.740 0.071 0.000 1.779 457 C HN 0.603 nan 8.230 nan 0.000 0.546 458 G N 0.528 109.385 108.800 0.094 0.000 4.236 458 G HA2 -0.322 3.646 3.960 0.013 0.000 0.222 458 G HA3 -0.322 3.646 3.960 0.013 0.000 0.222 458 G C 0.024 174.992 174.900 0.113 0.000 1.354 458 G CA 0.919 46.072 45.100 0.089 0.000 0.966 458 G HN 0.822 nan 8.290 nan 0.000 0.624 459 E N -0.401 119.873 120.200 0.122 0.000 2.343 459 E HA 0.588 4.946 4.350 0.013 0.000 0.278 459 E C -1.288 175.414 176.600 0.170 0.000 0.910 459 E CA -0.827 55.635 56.400 0.102 0.000 0.757 459 E CB 1.788 31.503 29.700 0.026 0.000 1.218 459 E HN 0.679 nan 8.360 nan 0.000 0.435 460 F N 0.230 120.160 119.950 -0.033 0.000 2.588 460 F HA 0.581 5.111 4.527 0.006 0.000 0.310 460 F C -0.707 174.992 175.800 -0.169 0.000 1.082 460 F CA -1.118 56.832 58.000 -0.084 0.000 0.929 460 F CB 1.196 40.139 39.000 -0.095 0.000 1.254 460 F HN 0.270 nan 8.300 nan 0.000 0.455 461 E N 2.044 122.174 120.200 -0.118 0.000 2.227 461 E HA 0.611 4.969 4.350 0.013 0.000 0.282 461 E C -1.525 174.840 176.600 -0.392 0.000 1.015 461 E CA -0.702 55.539 56.400 -0.265 0.000 0.823 461 E CB 1.545 31.184 29.700 -0.102 0.000 1.081 461 E HN 0.658 nan 8.360 nan 0.000 0.396 462 V N 4.737 124.198 119.914 -0.756 0.000 2.667 462 V HA 0.555 4.683 4.120 0.013 0.000 0.308 462 V C -0.183 175.564 176.094 -0.579 0.000 1.048 462 V CA -0.765 61.007 62.300 -0.879 0.000 0.928 462 V CB 1.775 32.760 31.823 -1.396 0.000 1.004 462 V HN 0.688 nan 8.190 nan 0.000 0.444 463 R N 2.103 122.573 120.500 -0.049 0.000 2.574 463 R HA 0.793 5.141 4.340 0.013 0.000 0.288 463 R C -2.162 174.197 176.300 0.098 0.000 1.004 463 R CA -0.342 55.770 56.100 0.021 0.000 0.895 463 R CB 2.208 32.555 30.300 0.077 0.000 1.191 463 R HN 0.551 nan 8.270 nan 0.000 0.444 464 V N 4.070 123.995 119.914 0.018 0.000 2.735 464 V HA 0.565 4.693 4.120 0.013 0.000 0.310 464 V C -0.687 175.414 176.094 0.011 0.000 1.061 464 V CA -0.811 61.440 62.300 -0.081 0.000 0.913 464 V CB 2.031 33.796 31.823 -0.096 0.000 1.005 464 V HN 0.530 nan 8.190 nan 0.000 0.428 465 V N 4.087 123.872 119.914 -0.215 0.000 2.823 465 V HA 0.700 4.828 4.120 0.013 0.000 0.312 465 V C -0.477 175.357 176.094 -0.433 0.000 1.072 465 V CA -0.725 61.399 62.300 -0.293 0.000 0.937 465 V CB 2.285 33.809 31.823 -0.498 0.000 1.013 465 V HN 0.858 nan 8.190 nan 0.000 0.430 466 R N 4.406 124.686 120.500 -0.366 0.000 2.561 466 R HA 0.609 4.957 4.340 0.013 0.000 0.297 466 R C -1.396 174.777 176.300 -0.213 0.000 0.969 466 R CA -0.690 55.147 56.100 -0.440 0.000 0.879 466 R CB 1.755 31.599 30.300 -0.759 0.000 1.178 466 R HN 0.646 nan 8.270 nan 0.000 0.445 467 R N 1.557 121.985 120.500 -0.119 0.000 2.795 467 R HA 0.612 4.960 4.340 0.013 0.000 0.275 467 R C 0.121 176.406 176.300 -0.024 0.000 0.981 467 R CA 0.043 56.131 56.100 -0.019 0.000 0.917 467 R CB 1.811 32.172 30.300 0.103 0.000 1.202 467 R HN 0.936 nan 8.270 nan 0.000 0.469 468 G N 1.594 110.386 108.800 -0.013 0.000 2.513 468 G HA2 -0.272 3.696 3.960 0.013 0.000 0.227 468 G HA3 -0.272 3.696 3.960 0.013 0.000 0.227 468 G C -0.941 173.943 174.900 -0.026 0.000 1.176 468 G CA 0.077 45.167 45.100 -0.017 0.000 0.967 468 G HN 0.590 nan 8.290 nan 0.000 0.587 469 D N 0.364 120.745 120.400 -0.030 0.000 2.401 469 D HA 0.423 5.071 4.640 0.013 0.000 0.254 469 D C 1.080 177.358 176.300 -0.036 0.000 1.192 469 D CA -0.053 53.931 54.000 -0.025 0.000 0.885 469 D CB 0.716 41.504 40.800 -0.021 0.000 1.147 469 D HN 0.386 nan 8.370 nan 0.000 0.478 470 I N 2.393 122.951 120.570 -0.020 0.000 3.956 470 I HA -0.009 4.169 4.170 0.013 0.000 0.333 470 I C 1.570 177.691 176.117 0.005 0.000 1.302 470 I CA 0.298 61.589 61.300 -0.016 0.000 1.122 470 I CB 0.166 38.165 38.000 -0.002 0.000 1.013 470 I HN 0.455 nan 8.210 nan 0.000 0.405 471 S N -1.816 113.888 115.700 0.008 0.000 2.556 471 S HA 0.186 4.664 4.470 0.013 0.000 0.216 471 S C 0.811 175.433 174.600 0.037 0.000 0.970 471 S CA -0.023 58.191 58.200 0.023 0.000 0.912 471 S CB -0.674 62.537 63.200 0.017 0.000 0.790 471 S HN 0.356 nan 8.310 nan 0.000 0.504 472 T N -0.844 113.731 114.554 0.035 0.000 2.908 472 T HA 0.555 4.913 4.350 0.013 0.000 0.290 472 T C -0.808 173.946 174.700 0.089 0.000 1.034 472 T CA -0.871 61.267 62.100 0.062 0.000 1.010 472 T CB 1.067 69.958 68.868 0.038 0.000 1.068 472 T HN 0.212 nan 8.240 nan 0.000 0.481 473 Y N 1.634 121.949 120.300 0.025 0.000 2.497 473 Y HA 0.471 5.028 4.550 0.013 0.000 0.334 473 Y C -0.106 175.820 175.900 0.043 0.000 1.199 473 Y CA -0.036 58.091 58.100 0.044 0.000 1.425 473 Y CB -0.064 38.417 38.460 0.035 0.000 1.291 473 Y HN 1.089 nan 8.280 nan 0.000 0.562 474 A N 3.962 126.291 122.820 -0.818 0.000 2.556 474 A HA 0.812 5.140 4.320 0.013 0.000 0.294 474 A C -1.068 176.103 177.584 -0.689 0.000 1.091 474 A CA -0.147 51.523 52.037 -0.610 0.000 0.704 474 A CB 1.292 20.087 19.000 -0.341 0.000 1.300 474 A HN 1.104 nan 8.150 nan 0.000 0.406 475 S N -0.713 114.802 115.700 -0.309 0.000 2.607 475 S HA 0.824 5.301 4.470 0.013 0.000 0.273 475 S C -1.502 173.086 174.600 -0.021 0.000 1.148 475 S CA -0.527 57.631 58.200 -0.069 0.000 0.833 475 S CB 1.410 64.595 63.200 -0.025 0.000 1.130 475 S HN 2.097 nan 8.310 nan 0.000 0.470 476 V N 0.797 120.730 119.914 0.031 0.000 2.969 476 V HA 0.521 4.649 4.120 0.013 0.000 0.304 476 V C -1.396 174.627 176.094 -0.118 0.000 1.192 476 V CA -0.547 61.722 62.300 -0.052 0.000 0.962 476 V CB 2.056 33.870 31.823 -0.014 0.000 1.045 476 V HN 1.064 nan 8.190 nan 0.000 0.428 477 E N 4.208 124.198 120.200 -0.350 0.000 2.277 477 E HA 0.489 4.847 4.350 0.013 0.000 0.274 477 E C -1.705 174.640 176.600 -0.425 0.000 1.022 477 E CA -0.329 55.720 56.400 -0.585 0.000 0.853 477 E CB 1.979 30.979 29.700 -1.166 0.000 1.086 477 E HN 0.663 nan 8.360 nan 0.000 0.397 478 Y N -0.874 119.286 120.300 -0.233 0.000 2.536 478 Y HA 0.576 5.135 4.550 0.014 0.000 0.347 478 Y C -0.806 175.267 175.900 0.290 0.000 1.000 478 Y CA -1.149 57.009 58.100 0.098 0.000 1.051 478 Y CB 1.464 39.900 38.460 -0.040 0.000 1.259 478 Y HN 0.466 nan 8.280 nan 0.000 0.468 479 E N 0.884 121.408 120.200 0.541 0.000 2.335 479 E HA 0.340 4.698 4.350 0.013 0.000 0.280 479 E C -1.404 175.440 176.600 0.407 0.000 0.918 479 E CA -1.026 55.590 56.400 0.360 0.000 0.765 479 E CB 1.955 31.822 29.700 0.277 0.000 1.218 479 E HN 0.837 nan 8.360 nan 0.000 0.425 480 T N 0.768 115.558 114.554 0.394 0.000 2.903 480 T HA 0.172 4.530 4.350 0.013 0.000 0.314 480 T C 0.084 174.995 174.700 0.352 0.000 1.078 480 T CA -0.287 62.056 62.100 0.405 0.000 1.114 480 T CB 1.091 70.232 68.868 0.454 0.000 0.987 480 T HN 0.593 nan 8.240 nan 0.000 0.548 481 Q N 0.512 120.544 119.800 0.388 0.000 2.331 481 Q HA 0.325 4.673 4.340 0.013 0.000 0.272 481 Q C -1.493 174.777 176.000 0.449 0.000 1.062 481 Q CA -0.813 55.201 55.803 0.352 0.000 0.806 481 Q CB 1.695 30.615 28.738 0.304 0.000 1.312 481 Q HN 0.712 nan 8.270 nan 0.000 0.431 482 D N 1.459 122.095 120.400 0.393 0.000 2.472 482 D HA 0.268 4.916 4.640 0.013 0.000 0.237 482 D C 0.185 176.714 176.300 0.382 0.000 1.141 482 D CA 0.849 55.086 54.000 0.395 0.000 0.875 482 D CB 1.194 42.132 40.800 0.231 0.000 1.192 482 D HN 0.642 nan 8.370 nan 0.000 0.450 483 G N -0.254 108.751 108.800 0.341 0.000 3.392 483 G HA2 0.190 4.158 3.960 0.013 0.000 0.185 483 G HA3 0.190 4.158 3.960 0.013 0.000 0.185 483 G C 0.862 175.879 174.900 0.194 0.000 1.206 483 G CA 0.068 45.342 45.100 0.290 0.000 0.776 483 G HN 0.430 nan 8.290 nan 0.000 0.697 484 T N -0.897 113.733 114.554 0.126 0.000 3.085 484 T HA 0.452 4.810 4.350 0.013 0.000 0.263 484 T C 0.998 175.763 174.700 0.108 0.000 1.127 484 T CA 0.907 63.063 62.100 0.093 0.000 1.103 484 T CB -0.039 68.860 68.868 0.053 0.000 0.921 484 T HN 0.753 nan 8.240 nan 0.000 0.510 485 A N 1.050 123.974 122.820 0.173 0.000 2.303 485 A HA 0.708 5.036 4.320 0.013 0.000 0.317 485 A C 0.018 177.820 177.584 0.362 0.000 1.149 485 A CA -0.704 51.493 52.037 0.266 0.000 0.822 485 A CB 1.006 20.237 19.000 0.384 0.000 1.131 485 A HN 0.304 nan 8.150 nan 0.000 0.493 486 S N 0.545 116.377 115.700 0.219 0.000 2.482 486 S HA 0.621 5.099 4.470 0.013 0.000 0.303 486 S C 0.159 174.453 174.600 -0.510 0.000 1.091 486 S CA -0.234 57.965 58.200 -0.002 0.000 1.057 486 S CB 1.624 64.800 63.200 -0.040 0.000 1.031 486 S HN 1.289 nan 8.310 nan 0.000 0.485 487 A N 1.645 123.944 122.820 -0.868 0.000 2.524 487 A HA 0.540 4.868 4.320 0.013 0.000 0.250 487 A C 1.470 178.704 177.584 -0.584 0.000 1.078 487 A CA 0.554 51.850 52.037 -1.236 0.000 0.761 487 A CB -0.963 17.575 19.000 -0.770 0.000 1.012 487 A HN 1.760 nan 8.150 nan 0.000 0.500 488 G N 1.385 109.882 108.800 -0.506 0.000 2.279 488 G HA2 -0.266 3.702 3.960 0.013 0.000 0.223 488 G HA3 -0.266 3.702 3.960 0.013 0.000 0.223 488 G C 0.978 175.763 174.900 -0.192 0.000 1.015 488 G CA 1.054 45.995 45.100 -0.265 0.000 0.621 488 G HN 1.969 nan 8.290 nan 0.000 0.506 489 T N -4.078 110.354 114.554 -0.203 0.000 2.964 489 T HA 0.336 4.694 4.350 0.013 0.000 0.250 489 T C 1.232 175.900 174.700 -0.053 0.000 0.982 489 T CA 1.283 63.323 62.100 -0.100 0.000 0.959 489 T CB 0.549 69.376 68.868 -0.067 0.000 1.141 489 T HN 0.124 nan 8.240 nan 0.000 0.494 490 D N 0.379 120.747 120.400 -0.053 0.000 2.469 490 D HA 0.315 4.963 4.640 0.013 0.000 0.240 490 D C 0.011 176.434 176.300 0.205 0.000 1.087 490 D CA 0.324 54.387 54.000 0.104 0.000 0.876 490 D CB 1.109 42.039 40.800 0.217 0.000 1.160 490 D HN 0.557 nan 8.370 nan 0.000 0.497 491 F N -0.293 119.563 119.950 -0.156 0.000 2.686 491 F HA 0.486 5.019 4.527 0.011 0.000 0.311 491 F C -1.085 174.602 175.800 -0.188 0.000 1.128 491 F CA -1.736 56.140 58.000 -0.206 0.000 0.946 491 F CB 1.176 39.859 39.000 -0.528 0.000 1.336 491 F HN -0.283 nan 8.300 nan 0.000 0.457 492 V N 1.479 121.363 119.914 -0.051 0.000 2.370 492 V HA 0.832 4.960 4.120 0.013 0.000 0.279 492 V C 0.405 176.480 176.094 -0.031 0.000 1.029 492 V CA -0.012 62.206 62.300 -0.137 0.000 0.870 492 V CB 0.544 32.340 31.823 -0.045 0.000 0.984 492 V HN 1.370 nan 8.190 nan 0.000 0.451 493 G N 5.308 114.009 108.800 -0.165 0.000 2.414 493 G HA2 0.373 4.341 3.960 0.013 0.000 0.236 493 G HA3 0.373 4.341 3.960 0.013 0.000 0.236 493 G C -0.223 174.732 174.900 0.092 0.000 1.293 493 G CA -0.299 44.811 45.100 0.017 0.000 0.869 493 G HN 1.084 nan 8.290 nan 0.000 0.556 494 R N 1.078 121.685 120.500 0.178 0.000 2.584 494 R HA 0.382 4.730 4.340 0.013 0.000 0.276 494 R C -0.816 175.543 176.300 0.098 0.000 1.046 494 R CA -0.746 55.444 56.100 0.150 0.000 0.906 494 R CB 1.625 32.076 30.300 0.253 0.000 1.215 494 R HN 0.554 nan 8.270 nan 0.000 0.449 495 K N 1.406 121.756 120.400 -0.084 0.000 2.316 495 K HA 0.703 5.031 4.320 0.013 0.000 0.251 495 K C -0.634 175.575 176.600 -0.653 0.000 0.934 495 K CA -1.000 55.105 56.287 -0.303 0.000 0.802 495 K CB 2.439 34.875 32.500 -0.107 0.000 1.171 495 K HN 0.740 nan 8.250 nan 0.000 0.426 496 G N 0.954 108.976 108.800 -1.297 0.000 2.608 496 G HA2 0.481 4.449 3.960 0.013 0.000 0.291 496 G HA3 0.481 4.449 3.960 0.013 0.000 0.291 496 G C -2.249 172.219 174.900 -0.721 0.000 1.425 496 G CA -0.727 43.770 45.100 -1.005 0.000 0.787 496 G HN 0.352 nan 8.290 nan 0.000 0.484 497 L N 0.277 121.320 121.223 -0.300 0.000 2.296 497 L HA 0.748 5.096 4.340 0.013 0.000 0.286 497 L C -1.082 175.763 176.870 -0.041 0.000 1.023 497 L CA -0.876 53.874 54.840 -0.151 0.000 0.812 497 L CB 1.385 43.387 42.059 -0.095 0.000 1.223 497 L HN 0.313 nan 8.230 nan 0.000 0.421 498 L N 4.460 125.671 121.223 -0.018 0.000 2.265 498 L HA 0.515 4.863 4.340 0.013 0.000 0.289 498 L C -0.226 176.570 176.870 -0.124 0.000 1.033 498 L CA 0.088 54.870 54.840 -0.097 0.000 0.814 498 L CB 1.121 43.129 42.059 -0.085 0.000 1.203 498 L HN 0.694 nan 8.230 nan 0.000 0.423 499 S N 4.524 120.118 115.700 -0.176 0.000 2.442 499 S HA 0.646 5.124 4.470 0.013 0.000 0.297 499 S C -0.612 173.830 174.600 -0.264 0.000 1.131 499 S CA -0.409 57.757 58.200 -0.057 0.000 1.092 499 S CB 0.685 64.029 63.200 0.239 0.000 0.998 499 S HN 0.229 nan 8.310 nan 0.000 0.478 500 F N 2.996 122.822 119.950 -0.207 0.000 2.347 500 F HA 0.429 4.965 4.527 0.015 0.000 0.366 500 F C -2.416 173.345 175.800 -0.065 0.000 1.107 500 F CA -2.483 55.435 58.000 -0.137 0.000 1.058 500 F CB 0.712 39.602 39.000 -0.183 0.000 1.236 500 F HN 0.303 nan 8.300 nan 0.000 0.456 501 P HA 0.115 nan 4.420 nan 0.000 0.272 501 P C -2.499 174.910 177.300 0.182 0.000 1.240 501 P CA -1.256 62.014 63.100 0.283 0.000 0.791 501 P CB -0.100 31.704 31.700 0.173 0.000 0.978 502 P HA -0.019 nan 4.420 nan 0.000 0.264 502 P C 0.867 178.213 177.300 0.076 0.000 1.193 502 P CA 1.197 64.356 63.100 0.099 0.000 0.763 502 P CB -0.020 31.732 31.700 0.086 0.000 0.810 503 G N 1.612 110.449 108.800 0.060 0.000 2.232 503 G HA2 -0.192 3.776 3.960 0.013 0.000 0.226 503 G HA3 -0.192 3.776 3.960 0.013 0.000 0.226 503 G C -0.047 174.887 174.900 0.057 0.000 0.996 503 G CA 0.072 45.201 45.100 0.049 0.000 0.626 503 G HN 0.775 nan 8.290 nan 0.000 0.509 504 V N 0.133 120.099 119.914 0.086 0.000 2.483 504 V HA 0.785 4.913 4.120 0.013 0.000 0.295 504 V C 0.486 176.679 176.094 0.165 0.000 1.035 504 V CA 0.343 62.707 62.300 0.107 0.000 0.896 504 V CB 1.849 33.725 31.823 0.088 0.000 0.986 504 V HN 0.387 nan 8.190 nan 0.000 0.447 505 D N 2.251 122.733 120.400 0.137 0.000 2.469 505 D HA 0.185 4.833 4.640 0.013 0.000 0.213 505 D C 0.178 176.574 176.300 0.159 0.000 1.135 505 D CA 0.403 54.464 54.000 0.102 0.000 0.834 505 D CB 0.259 41.071 40.800 0.020 0.000 1.009 505 D HN 0.902 nan 8.370 nan 0.000 0.507 506 E N -0.802 119.533 120.200 0.226 0.000 2.413 506 E HA 0.525 4.883 4.350 0.013 0.000 0.277 506 E C -1.114 175.532 176.600 0.077 0.000 0.958 506 E CA -1.053 55.479 56.400 0.219 0.000 0.779 506 E CB 1.507 31.249 29.700 0.070 0.000 1.278 506 E HN -0.230 nan 8.360 nan 0.000 0.456 507 Q N 1.250 121.047 119.800 -0.005 0.000 2.347 507 Q HA 0.465 4.813 4.340 0.013 0.000 0.271 507 Q C -1.081 174.892 176.000 -0.045 0.000 1.064 507 Q CA -0.585 55.095 55.803 -0.205 0.000 0.800 507 Q CB 2.710 31.066 28.738 -0.636 0.000 1.304 507 Q HN 0.561 nan 8.270 nan 0.000 0.438 508 R N 1.531 122.009 120.500 -0.036 0.000 2.832 508 R HA 0.769 5.117 4.340 0.013 0.000 0.271 508 R C -0.681 175.643 176.300 0.040 0.000 0.996 508 R CA -0.691 55.385 56.100 -0.039 0.000 0.977 508 R CB 1.498 31.759 30.300 -0.066 0.000 1.168 508 R HN 0.546 nan 8.270 nan 0.000 0.482 509 F N -1.570 118.265 119.950 -0.191 0.000 2.615 509 F HA 0.578 5.113 4.527 0.015 0.000 0.312 509 F C -1.067 174.577 175.800 -0.260 0.000 1.119 509 F CA -1.532 56.331 58.000 -0.227 0.000 0.979 509 F CB 1.081 39.879 39.000 -0.337 0.000 1.266 509 F HN 0.172 nan 8.300 nan 0.000 0.444 510 R N 3.325 123.760 120.500 -0.109 0.000 2.459 510 R HA 0.679 5.027 4.340 0.013 0.000 0.281 510 R C -0.863 175.300 176.300 -0.229 0.000 1.050 510 R CA -0.555 55.395 56.100 -0.249 0.000 1.055 510 R CB 0.726 30.948 30.300 -0.130 0.000 1.045 510 R HN 0.664 nan 8.270 nan 0.000 0.495 511 I N 1.926 122.184 120.570 -0.520 0.000 2.465 511 I HA 0.231 4.409 4.170 0.013 0.000 0.291 511 I C -0.188 175.808 176.117 -0.203 0.000 1.014 511 I CA -0.700 60.385 61.300 -0.358 0.000 1.093 511 I CB 1.929 39.609 38.000 -0.534 0.000 1.267 511 I HN 0.637 nan 8.210 nan 0.000 0.431 512 E N 4.798 125.005 120.200 0.012 0.000 2.259 512 E HA 0.407 4.765 4.350 0.013 0.000 0.281 512 E C -0.768 175.945 176.600 0.188 0.000 1.027 512 E CA -0.574 55.880 56.400 0.089 0.000 0.838 512 E CB 2.043 31.781 29.700 0.062 0.000 1.066 512 E HN 0.235 nan 8.360 nan 0.000 0.401 513 V N 4.441 124.495 119.914 0.233 0.000 2.509 513 V HA 0.232 4.360 4.120 0.013 0.000 0.284 513 V C 0.194 176.374 176.094 0.144 0.000 1.047 513 V CA -0.555 61.894 62.300 0.247 0.000 0.952 513 V CB 1.018 32.997 31.823 0.261 0.000 0.988 513 V HN 0.597 nan 8.190 nan 0.000 0.469 514 I N 3.734 124.375 120.570 0.119 0.000 2.312 514 I HA 0.245 4.423 4.170 0.013 0.000 0.291 514 I C 0.194 176.346 176.117 0.058 0.000 1.031 514 I CA -0.113 61.225 61.300 0.062 0.000 1.293 514 I CB 1.025 39.037 38.000 0.021 0.000 1.403 514 I HN 0.623 nan 8.210 nan 0.000 0.484 515 D N 5.553 125.982 120.400 0.048 0.000 2.358 515 D HA 0.360 5.008 4.640 0.013 0.000 0.244 515 D C -0.786 175.533 176.300 0.031 0.000 1.163 515 D CA 0.335 54.360 54.000 0.042 0.000 0.945 515 D CB 0.897 41.721 40.800 0.040 0.000 1.152 515 D HN 0.652 nan 8.370 nan 0.000 0.451 516 D N -0.800 119.618 120.400 0.031 0.000 2.738 516 D HA 0.216 4.864 4.640 0.013 0.000 0.308 516 D C -1.549 174.772 176.300 0.035 0.000 1.311 516 D CA -0.634 53.382 54.000 0.028 0.000 0.799 516 D CB 0.077 40.890 40.800 0.022 0.000 1.332 516 D HN 0.094 nan 8.370 nan 0.000 0.441 517 D N -0.519 119.903 120.400 0.036 0.000 2.590 517 D HA 0.534 5.182 4.640 0.013 0.000 0.280 517 D C -1.003 175.331 176.300 0.058 0.000 1.197 517 D CA -0.088 53.940 54.000 0.046 0.000 0.967 517 D CB 0.854 41.677 40.800 0.038 0.000 0.987 517 D HN 0.301 nan 8.370 nan 0.000 0.508 518 V N 2.382 122.339 119.914 0.072 0.000 2.697 518 V HA 0.192 4.320 4.120 0.013 0.000 0.296 518 V C -0.606 175.556 176.094 0.113 0.000 1.140 518 V CA -1.196 61.156 62.300 0.087 0.000 0.921 518 V CB 1.549 33.401 31.823 0.049 0.000 1.036 518 V HN 0.247 nan 8.190 nan 0.000 0.438 519 F N 4.396 124.355 119.950 0.014 0.000 2.484 519 F HA 0.606 5.141 4.527 0.012 0.000 0.360 519 F C 0.382 176.192 175.800 0.017 0.000 1.101 519 F CA 0.884 58.893 58.000 0.014 0.000 1.251 519 F CB 0.625 39.632 39.000 0.012 0.000 1.132 519 F HN 0.632 nan 8.300 nan 0.000 0.570 520 E N 2.901 122.520 120.200 -0.969 0.000 2.446 520 E HA 0.344 4.702 4.350 0.013 0.000 0.276 520 E C -1.339 174.681 176.600 -0.967 0.000 0.969 520 E CA -1.025 54.872 56.400 -0.838 0.000 0.800 520 E CB 1.786 31.286 29.700 -0.333 0.000 1.341 520 E HN 0.596 nan 8.360 nan 0.000 0.460 521 E N 0.296 120.177 120.200 -0.531 0.000 2.446 521 E HA 0.224 4.582 4.350 0.013 0.000 0.251 521 E C -1.080 175.426 176.600 -0.156 0.000 1.087 521 E CA -0.728 55.504 56.400 -0.280 0.000 0.937 521 E CB 0.636 30.259 29.700 -0.129 0.000 1.254 521 E HN 0.284 nan 8.360 nan 0.000 0.479 522 D N 1.728 122.077 120.400 -0.086 0.000 2.571 522 D HA 0.012 4.660 4.640 0.013 0.000 0.231 522 D C -0.561 175.706 176.300 -0.056 0.000 1.133 522 D CA 1.032 54.995 54.000 -0.061 0.000 0.862 522 D CB 0.342 41.118 40.800 -0.039 0.000 1.179 522 D HN 0.244 nan 8.370 nan 0.000 0.474 523 E N 0.337 120.504 120.200 -0.054 0.000 2.356 523 E HA 0.478 4.836 4.350 0.013 0.000 0.275 523 E C -1.075 175.473 176.600 -0.087 0.000 0.904 523 E CA -0.781 55.596 56.400 -0.038 0.000 0.757 523 E CB 1.638 31.342 29.700 0.007 0.000 1.232 523 E HN 0.372 nan 8.360 nan 0.000 0.442 524 C N 1.872 121.096 119.300 -0.127 0.000 2.529 524 C HA 0.781 5.249 4.460 0.013 0.000 0.329 524 C C -0.726 174.054 174.990 -0.349 0.000 1.194 524 C CA -0.847 57.956 59.018 -0.358 0.000 1.779 524 C CB -0.322 27.155 27.740 -0.438 0.000 2.322 524 C HN 0.732 nan 8.230 nan 0.000 0.500 525 F N -0.534 119.024 119.950 -0.653 0.000 2.675 525 F HA 0.869 5.402 4.527 0.010 0.000 0.324 525 F C -1.536 173.732 175.800 -0.886 0.000 1.106 525 F CA -1.450 56.136 58.000 -0.691 0.000 0.970 525 F CB 0.871 39.465 39.000 -0.677 0.000 1.385 525 F HN 0.502 nan 8.300 nan 0.000 0.489 526 Y N 1.054 121.399 120.300 0.074 0.000 2.462 526 Y HA 0.683 5.242 4.550 0.015 0.000 0.346 526 Y C -0.564 175.407 175.900 0.117 0.000 0.976 526 Y CA -1.189 56.898 58.100 -0.021 0.000 1.044 526 Y CB 1.994 40.465 38.460 0.018 0.000 1.230 526 Y HN 0.441 nan 8.280 nan 0.000 0.455 527 I N 3.570 124.233 120.570 0.154 0.000 2.377 527 I HA 0.504 4.682 4.170 0.013 0.000 0.293 527 I C -0.245 176.062 176.117 0.318 0.000 0.987 527 I CA -0.778 60.682 61.300 0.267 0.000 1.185 527 I CB 1.572 39.705 38.000 0.222 0.000 1.341 527 I HN 0.541 nan 8.210 nan 0.000 0.455 528 R N 6.955 127.733 120.500 0.463 0.000 2.589 528 R HA 0.722 5.070 4.340 0.013 0.000 0.293 528 R C -1.651 175.031 176.300 0.636 0.000 0.963 528 R CA -0.625 55.757 56.100 0.470 0.000 0.905 528 R CB 1.459 31.936 30.300 0.295 0.000 1.144 528 R HN 0.635 nan 8.270 nan 0.000 0.459 529 L N 4.734 126.301 121.223 0.574 0.000 2.344 529 L HA 0.685 5.032 4.340 0.013 0.000 0.272 529 L C -0.566 176.604 176.870 0.500 0.000 1.035 529 L CA -0.822 54.294 54.840 0.460 0.000 0.807 529 L CB 1.247 43.456 42.059 0.250 0.000 1.237 529 L HN 0.758 nan 8.230 nan 0.000 0.442 530 F N -0.519 119.499 119.950 0.114 0.000 2.842 530 F HA 0.375 4.909 4.527 0.013 0.000 0.319 530 F C -0.587 175.241 175.800 0.048 0.000 1.159 530 F CA -1.497 56.547 58.000 0.074 0.000 0.902 530 F CB 0.674 39.717 39.000 0.072 0.000 1.311 530 F HN 0.431 nan 8.300 nan 0.000 0.453 531 N N 0.722 119.469 118.700 0.078 0.000 2.705 531 N HA -0.121 4.627 4.740 0.013 0.000 0.255 531 N C -2.683 172.775 175.510 -0.086 0.000 1.008 531 N CA 0.930 53.960 53.050 -0.033 0.000 0.742 531 N CB -1.462 36.962 38.487 -0.105 0.000 0.906 531 N HN 0.661 nan 8.380 nan 0.000 0.541 532 P HA 0.044 nan 4.420 nan 0.000 0.268 532 P C 0.321 177.599 177.300 -0.036 0.000 1.205 532 P CA -0.032 63.040 63.100 -0.047 0.000 0.771 532 P CB 0.613 32.297 31.700 -0.027 0.000 0.858 533 S N 1.094 116.765 115.700 -0.049 0.000 2.596 533 S HA -0.004 4.474 4.470 0.013 0.000 0.260 533 S C 1.350 175.939 174.600 -0.018 0.000 1.336 533 S CA -0.427 57.759 58.200 -0.023 0.000 0.993 533 S CB 0.387 63.572 63.200 -0.024 0.000 0.923 533 S HN 0.601 nan 8.310 nan 0.000 0.567 534 E N 1.470 121.672 120.200 0.002 0.000 2.082 534 E HA -0.255 4.103 4.350 0.013 0.000 0.215 534 E C 2.112 178.707 176.600 -0.008 0.000 1.048 534 E CA 1.747 58.149 56.400 0.003 0.000 0.869 534 E CB -1.078 28.631 29.700 0.014 0.000 0.773 534 E HN 0.913 nan 8.360 nan 0.000 0.466 535 G N 0.436 109.226 108.800 -0.016 0.000 2.501 535 G HA2 -0.129 3.839 3.960 0.013 0.000 0.220 535 G HA3 -0.129 3.839 3.960 0.013 0.000 0.220 535 G C 0.643 175.521 174.900 -0.035 0.000 1.114 535 G CA 0.635 45.720 45.100 -0.024 0.000 0.757 535 G HN 0.139 nan 8.290 nan 0.000 0.559 536 V N 0.125 120.011 119.914 -0.046 0.000 2.546 536 V HA 0.376 4.504 4.120 0.013 0.000 0.284 536 V C 0.165 176.242 176.094 -0.028 0.000 1.050 536 V CA -0.647 61.619 62.300 -0.057 0.000 0.981 536 V CB 1.581 33.348 31.823 -0.093 0.000 0.990 536 V HN 0.217 nan 8.190 nan 0.000 0.474 537 K N 4.601 124.988 120.400 -0.021 0.000 2.376 537 K HA 0.602 4.930 4.320 0.013 0.000 0.257 537 K C -0.950 175.658 176.600 0.014 0.000 0.939 537 K CA -0.734 55.553 56.287 0.000 0.000 0.809 537 K CB 1.334 33.835 32.500 0.001 0.000 1.121 537 K HN 0.603 nan 8.250 nan 0.000 0.425 538 L N 2.712 123.955 121.223 0.033 0.000 2.452 538 L HA 0.461 4.809 4.340 0.013 0.000 0.267 538 L C 0.350 177.254 176.870 0.057 0.000 1.188 538 L CA -0.417 54.460 54.840 0.062 0.000 0.821 538 L CB 1.070 43.182 42.059 0.088 0.000 1.102 538 L HN 0.728 nan 8.230 nan 0.000 0.470 539 A N 1.667 124.535 122.820 0.081 0.000 2.387 539 A HA 0.664 4.992 4.320 0.013 0.000 0.303 539 A C -0.718 176.884 177.584 0.031 0.000 1.145 539 A CA -0.604 51.433 52.037 0.000 0.000 0.801 539 A CB 1.554 20.469 19.000 -0.141 0.000 1.342 539 A HN 0.370 nan 8.150 nan 0.000 0.440 540 V N 2.237 122.131 119.914 -0.033 0.000 2.572 540 V HA 0.291 4.419 4.120 0.013 0.000 0.291 540 V C -2.007 174.087 176.094 -0.000 0.000 1.039 540 V CA -0.885 61.422 62.300 0.012 0.000 1.055 540 V CB 0.954 32.768 31.823 -0.016 0.000 0.969 540 V HN 0.782 nan 8.190 nan 0.000 0.482 541 P HA 0.327 nan 4.420 nan 0.000 0.284 541 P C 0.012 177.530 177.300 0.364 0.000 1.253 541 P CA -0.331 62.913 63.100 0.240 0.000 0.800 541 P CB 0.713 32.571 31.700 0.263 0.000 0.961 542 M N 0.576 120.377 119.600 0.336 0.000 2.241 542 M HA 0.382 4.870 4.480 0.013 0.000 0.374 542 M C -1.078 175.472 176.300 0.417 0.000 0.922 542 M CA 0.422 55.934 55.300 0.353 0.000 1.031 542 M CB 0.696 33.421 32.600 0.209 0.000 1.864 542 M HN 0.023 nan 8.290 nan 0.000 0.636 543 I N 2.381 123.160 120.570 0.348 0.000 2.447 543 I HA 0.661 4.839 4.170 0.013 0.000 0.287 543 I C -0.107 176.070 176.117 0.101 0.000 1.023 543 I CA -0.956 60.501 61.300 0.263 0.000 1.083 543 I CB 1.997 40.083 38.000 0.143 0.000 1.245 543 I HN 0.256 nan 8.210 nan 0.000 0.434 544 A N 4.538 127.182 122.820 -0.293 0.000 2.302 544 A HA 0.770 5.098 4.320 0.013 0.000 0.285 544 A C -0.051 177.419 177.584 -0.190 0.000 1.105 544 A CA -0.197 51.588 52.037 -0.421 0.000 0.816 544 A CB 0.599 19.013 19.000 -0.976 0.000 1.067 544 A HN 0.659 nan 8.150 nan 0.000 0.489 545 T N 1.001 115.416 114.554 -0.232 0.000 2.829 545 T HA 0.545 4.903 4.350 0.013 0.000 0.280 545 T C -0.703 173.563 174.700 -0.723 0.000 0.999 545 T CA -0.367 61.500 62.100 -0.389 0.000 0.983 545 T CB 1.319 70.051 68.868 -0.228 0.000 0.968 545 T HN 0.463 nan 8.240 nan 0.000 0.446 546 V N 3.941 123.306 119.914 -0.914 0.000 2.407 546 V HA 0.442 4.570 4.120 0.013 0.000 0.291 546 V C -0.237 175.350 176.094 -0.844 0.000 1.018 546 V CA -0.778 60.930 62.300 -0.986 0.000 0.842 546 V CB 1.555 32.488 31.823 -1.483 0.000 0.996 546 V HN 0.900 nan 8.190 nan 0.000 0.426 547 M N 5.879 125.148 119.600 -0.551 0.000 2.113 547 M HA 0.558 5.046 4.480 0.013 0.000 0.352 547 M C -0.877 175.273 176.300 -0.250 0.000 1.170 547 M CA -0.506 54.614 55.300 -0.300 0.000 1.053 547 M CB 0.834 33.382 32.600 -0.085 0.000 1.601 547 M HN 0.558 nan 8.290 nan 0.000 0.459 548 I N 6.817 127.282 120.570 -0.175 0.000 2.308 548 I HA 0.159 4.337 4.170 0.013 0.000 0.293 548 I C -0.552 175.526 176.117 -0.064 0.000 1.078 548 I CA -0.298 60.948 61.300 -0.089 0.000 1.292 548 I CB 0.217 38.229 38.000 0.019 0.000 1.423 548 I HN 0.582 nan 8.210 nan 0.000 0.493 549 L N 5.778 126.964 121.223 -0.062 0.000 2.360 549 L HA 0.221 4.569 4.340 0.013 0.000 0.276 549 L C 0.315 177.169 176.870 -0.026 0.000 1.121 549 L CA -0.174 54.642 54.840 -0.041 0.000 0.845 549 L CB 0.203 42.243 42.059 -0.033 0.000 1.143 549 L HN 0.526 nan 8.230 nan 0.000 0.452 550 D N 1.178 121.559 120.400 -0.032 0.000 2.358 550 D HA 0.061 4.709 4.640 0.013 0.000 0.244 550 D C 0.346 176.661 176.300 0.025 0.000 1.163 550 D CA -0.009 53.978 54.000 -0.022 0.000 0.945 550 D CB 1.020 41.766 40.800 -0.091 0.000 1.152 550 D HN 0.686 nan 8.370 nan 0.000 0.451 551 D N -0.450 119.980 120.400 0.049 0.000 2.348 551 D HA -0.000 4.648 4.640 0.013 0.000 0.283 551 D C -0.219 176.138 176.300 0.094 0.000 1.096 551 D CA -0.127 53.911 54.000 0.062 0.000 0.863 551 D CB -0.401 40.425 40.800 0.043 0.000 1.465 551 D HN 0.334 nan 8.370 nan 0.000 0.515 552 D N 0.000 120.472 120.400 0.120 0.000 6.856 552 D HA 0.000 4.648 4.640 0.013 0.000 0.175 552 D CA 0.000 54.086 54.000 0.144 0.000 0.868 552 D CB 0.000 40.895 40.800 0.159 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683