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_D 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 61.268 61.300 -0.054 0.000 1.566 442 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 443 R N 4.988 125.459 120.500 -0.048 0.000 2.855 443 R HA 0.903 5.244 4.340 0.000 0.000 0.266 443 R C -1.660 174.592 176.300 -0.080 0.000 1.034 443 R CA -1.095 54.992 56.100 -0.021 0.000 0.944 443 R CB 2.575 32.919 30.300 0.074 0.000 1.219 443 R HN 0.597 nan 8.270 nan 0.000 0.474 444 M N 0.969 120.541 119.600 -0.046 0.000 2.446 444 M HA 0.535 5.016 4.480 0.000 0.000 0.294 444 M C -1.750 174.572 176.300 0.037 0.000 1.158 444 M CA -0.812 54.381 55.300 -0.178 0.000 0.899 444 M CB 2.689 35.130 32.600 -0.264 0.000 1.687 444 M HN 0.752 nan 8.290 nan 0.000 0.455 445 Y N -1.224 119.002 120.300 -0.124 0.000 2.677 445 Y HA 0.626 5.177 4.550 0.001 0.000 0.334 445 Y C -1.597 174.258 175.900 -0.075 0.000 1.196 445 Y CA -1.760 56.289 58.100 -0.084 0.000 1.059 445 Y CB 0.569 39.036 38.460 0.012 0.000 1.315 445 Y HN 0.451 nan 8.280 nan 0.000 0.455 446 F N 1.769 121.890 119.950 0.286 0.000 2.578 446 F HA 0.284 4.812 4.527 0.000 0.000 0.376 446 F C 0.523 176.475 175.800 0.254 0.000 1.085 446 F CA 0.684 58.827 58.000 0.238 0.000 1.260 446 F CB 0.631 39.788 39.000 0.263 0.000 1.095 446 F HN 0.585 nan 8.300 nan 0.000 0.573 447 E N 5.472 125.879 120.200 0.346 0.000 2.378 447 E HA 0.317 4.668 4.350 0.000 0.000 0.282 447 E C -2.774 173.921 176.600 0.158 0.000 0.910 447 E CA -2.265 54.273 56.400 0.230 0.000 0.816 447 E CB 1.499 31.307 29.700 0.181 0.000 1.359 447 E HN 0.162 nan 8.360 nan 0.000 0.397 448 P HA 0.130 nan 4.420 nan 0.000 0.270 448 P C 0.534 177.791 177.300 -0.072 0.000 1.223 448 P CA 0.044 63.061 63.100 -0.139 0.000 0.785 448 P CB 0.936 32.327 31.700 -0.516 0.000 0.923 449 G N -0.484 108.301 108.800 -0.025 0.000 2.744 449 G HA2 -0.025 3.935 3.960 0.000 0.000 0.211 449 G HA3 -0.025 3.935 3.960 0.000 0.000 0.211 449 G C -0.043 174.821 174.900 -0.060 0.000 1.146 449 G CA 0.700 45.842 45.100 0.070 0.000 0.787 449 G HN 0.585 nan 8.290 nan 0.000 0.534 450 H N -1.158 117.689 119.070 -0.372 0.000 2.600 450 H HA 0.620 5.176 4.556 0.001 0.000 0.357 450 H C -1.887 173.084 175.328 -0.595 0.000 1.106 450 H CA -1.044 54.811 56.048 -0.323 0.000 1.193 450 H CB 1.386 31.029 29.762 -0.198 0.000 1.594 450 H HN 0.026 nan 8.280 nan 0.000 0.526 451 Y N 2.502 122.358 120.300 -0.739 0.000 2.338 451 Y HA 0.333 4.883 4.550 0.000 0.000 0.333 451 Y C -0.045 175.411 175.900 -0.740 0.000 0.968 451 Y CA -0.858 56.908 58.100 -0.555 0.000 1.123 451 Y CB 2.278 40.495 38.460 -0.403 0.000 1.165 451 Y HN 0.648 nan 8.280 nan 0.000 0.452 452 T N 2.465 116.812 114.554 -0.345 0.000 2.797 452 T HA 0.803 5.154 4.350 0.000 0.000 0.279 452 T C -1.461 173.095 174.700 -0.240 0.000 0.991 452 T CA -0.495 61.440 62.100 -0.276 0.000 0.979 452 T CB 0.887 69.697 68.868 -0.096 0.000 0.943 452 T HN 0.452 nan 8.240 nan 0.000 0.444 453 V N 6.038 125.786 119.914 -0.278 0.000 2.808 453 V HA 0.480 4.600 4.120 0.000 0.000 0.308 453 V C -0.491 175.501 176.094 -0.170 0.000 1.099 453 V CA -1.040 61.080 62.300 -0.301 0.000 0.920 453 V CB 2.300 33.733 31.823 -0.650 0.000 1.014 453 V HN 0.916 nan 8.190 nan 0.000 0.425 454 M N 2.740 122.280 119.600 -0.101 0.000 2.233 454 M HA 0.277 4.757 4.480 0.000 0.000 0.350 454 M C 1.308 177.596 176.300 -0.020 0.000 1.176 454 M CA 0.366 55.641 55.300 -0.043 0.000 1.150 454 M CB 0.731 33.320 32.600 -0.017 0.000 1.530 454 M HN 0.841 nan 8.290 nan 0.000 0.459 455 E N 2.050 122.253 120.200 0.004 0.000 2.338 455 E HA -0.134 4.216 4.350 0.000 0.000 0.197 455 E C 0.113 176.738 176.600 0.041 0.000 1.007 455 E CA 0.650 57.068 56.400 0.029 0.000 0.849 455 E CB 0.245 29.967 29.700 0.037 0.000 0.774 455 E HN 0.607 nan 8.360 nan 0.000 0.506 456 N N 0.450 119.170 118.700 0.033 0.000 2.914 456 N HA 0.020 4.761 4.740 0.000 0.000 0.304 456 N C 0.523 176.056 175.510 0.038 0.000 1.727 456 N CA -0.162 52.910 53.050 0.037 0.000 0.986 456 N CB -0.061 38.445 38.487 0.031 0.000 1.297 456 N HN 0.104 nan 8.380 nan 0.000 0.490 457 C N -3.156 116.175 119.300 0.051 0.000 2.865 457 C HA 0.642 5.102 4.460 0.000 0.000 0.280 457 C C 1.680 176.716 174.990 0.077 0.000 1.255 457 C CA 0.400 59.454 59.018 0.060 0.000 1.705 457 C CB -0.646 27.135 27.740 0.068 0.000 2.080 457 C HN 0.630 nan 8.230 nan 0.000 0.591 458 G N 2.143 110.993 108.800 0.082 0.000 5.356 458 G HA2 -0.245 3.715 3.960 0.000 0.000 0.309 458 G HA3 -0.245 3.715 3.960 0.000 0.000 0.309 458 G C -0.080 174.890 174.900 0.116 0.000 1.451 458 G CA 0.710 45.858 45.100 0.081 0.000 0.978 458 G HN 1.048 nan 8.290 nan 0.000 0.771 459 E N 0.334 120.605 120.200 0.119 0.000 2.359 459 E HA 0.721 5.071 4.350 0.000 0.000 0.266 459 E C -0.631 176.096 176.600 0.211 0.000 0.920 459 E CA -0.921 55.562 56.400 0.139 0.000 0.788 459 E CB 2.343 32.068 29.700 0.041 0.000 1.279 459 E HN 1.194 nan 8.360 nan 0.000 0.438 460 F N -1.197 118.733 119.950 -0.032 0.000 2.629 460 F HA 0.658 5.185 4.527 0.001 0.000 0.316 460 F C -1.018 174.688 175.800 -0.158 0.000 1.081 460 F CA -1.376 56.577 58.000 -0.078 0.000 0.954 460 F CB 1.681 40.631 39.000 -0.083 0.000 1.337 460 F HN 0.518 nan 8.300 nan 0.000 0.474 461 E N 1.614 121.700 120.200 -0.188 0.000 2.158 461 E HA 0.615 4.965 4.350 0.000 0.000 0.271 461 E C -1.605 174.726 176.600 -0.448 0.000 0.911 461 E CA -0.865 55.325 56.400 -0.350 0.000 0.767 461 E CB 1.854 31.470 29.700 -0.140 0.000 1.120 461 E HN 0.653 nan 8.360 nan 0.000 0.405 462 V N 4.353 123.739 119.914 -0.880 0.000 2.617 462 V HA 0.508 4.628 4.120 0.000 0.000 0.298 462 V C 0.002 175.799 176.094 -0.495 0.000 1.048 462 V CA -0.659 61.079 62.300 -0.936 0.000 0.964 462 V CB 1.616 32.522 31.823 -1.528 0.000 1.004 462 V HN 0.647 nan 8.190 nan 0.000 0.466 463 R N 2.236 122.739 120.500 0.006 0.000 2.513 463 R HA 0.735 5.076 4.340 0.000 0.000 0.301 463 R C -1.859 174.573 176.300 0.219 0.000 0.968 463 R CA -0.350 55.807 56.100 0.095 0.000 0.872 463 R CB 1.993 32.362 30.300 0.114 0.000 1.177 463 R HN 0.565 nan 8.270 nan 0.000 0.444 464 V N 4.154 124.155 119.914 0.145 0.000 2.769 464 V HA 0.551 4.671 4.120 0.000 0.000 0.312 464 V C -0.657 175.485 176.094 0.081 0.000 1.058 464 V CA -0.793 61.539 62.300 0.053 0.000 0.952 464 V CB 1.985 33.834 31.823 0.043 0.000 1.019 464 V HN 0.528 nan 8.190 nan 0.000 0.445 465 V N 4.292 124.098 119.914 -0.179 0.000 2.638 465 V HA 0.565 4.685 4.120 0.000 0.000 0.306 465 V C -0.342 175.437 176.094 -0.525 0.000 1.052 465 V CA -0.717 61.412 62.300 -0.285 0.000 0.885 465 V CB 1.991 33.556 31.823 -0.429 0.000 0.999 465 V HN 0.846 nan 8.190 nan 0.000 0.424 466 R N 6.261 126.439 120.500 -0.537 0.000 2.294 466 R HA 0.580 4.920 4.340 0.000 0.000 0.319 466 R C -0.885 175.219 176.300 -0.328 0.000 0.984 466 R CA -0.501 55.217 56.100 -0.637 0.000 0.861 466 R CB 1.114 30.809 30.300 -1.008 0.000 1.104 466 R HN 0.655 nan 8.270 nan 0.000 0.451 467 R N 1.632 121.993 120.500 -0.232 0.000 2.912 467 R HA 0.565 4.906 4.340 0.000 0.000 0.262 467 R C 0.355 176.616 176.300 -0.065 0.000 1.057 467 R CA -0.021 56.021 56.100 -0.097 0.000 0.981 467 R CB 1.511 31.813 30.300 0.003 0.000 1.201 467 R HN 0.866 nan 8.270 nan 0.000 0.484 468 G N 0.856 109.639 108.800 -0.029 0.000 2.742 468 G HA2 -0.257 3.703 3.960 0.000 0.000 0.255 468 G HA3 -0.257 3.703 3.960 0.000 0.000 0.255 468 G C -0.699 174.183 174.900 -0.030 0.000 1.322 468 G CA 0.142 45.228 45.100 -0.024 0.000 0.967 468 G HN 0.578 nan 8.290 nan 0.000 0.556 469 D N 2.079 122.457 120.400 -0.036 0.000 2.339 469 D HA 0.444 5.084 4.640 0.000 0.000 0.241 469 D C 1.779 178.056 176.300 -0.037 0.000 1.183 469 D CA 0.214 54.197 54.000 -0.028 0.000 0.859 469 D CB 0.468 41.255 40.800 -0.021 0.000 1.067 469 D HN 0.490 nan 8.370 nan 0.000 0.484 470 I N 0.607 121.163 120.570 -0.022 0.000 3.603 470 I HA -0.056 4.114 4.170 0.000 0.000 0.297 470 I C 1.850 177.972 176.117 0.008 0.000 1.269 470 I CA -0.265 61.026 61.300 -0.015 0.000 1.361 470 I CB -0.021 37.977 38.000 -0.004 0.000 1.063 470 I HN 0.071 nan 8.210 nan 0.000 0.448 471 S N 0.319 116.025 115.700 0.010 0.000 2.440 471 S HA -0.123 4.348 4.470 0.000 0.000 0.238 471 S C 1.168 175.791 174.600 0.038 0.000 1.010 471 S CA 1.606 59.819 58.200 0.022 0.000 0.972 471 S CB -0.599 62.611 63.200 0.016 0.000 0.774 471 S HN 0.739 nan 8.310 nan 0.000 0.501 472 T N -0.928 113.650 114.554 0.041 0.000 2.888 472 T HA 0.512 4.862 4.350 0.000 0.000 0.288 472 T C -1.084 173.681 174.700 0.109 0.000 1.063 472 T CA -1.043 61.102 62.100 0.075 0.000 1.010 472 T CB 0.932 69.838 68.868 0.062 0.000 1.214 472 T HN 0.162 nan 8.240 nan 0.000 0.533 473 Y N 1.357 121.671 120.300 0.023 0.000 2.336 473 Y HA 0.577 5.128 4.550 0.001 0.000 0.331 473 Y C -0.207 175.714 175.900 0.034 0.000 1.211 473 Y CA 0.303 58.427 58.100 0.040 0.000 1.346 473 Y CB 0.382 38.861 38.460 0.032 0.000 1.271 473 Y HN 0.922 nan 8.280 nan 0.000 0.538 474 A N 3.411 125.858 122.820 -0.621 0.000 2.604 474 A HA 0.678 4.999 4.320 0.000 0.000 0.295 474 A C -1.221 176.047 177.584 -0.527 0.000 1.067 474 A CA -0.148 51.618 52.037 -0.451 0.000 0.683 474 A CB 1.092 19.942 19.000 -0.250 0.000 1.281 474 A HN 1.108 nan 8.150 nan 0.000 0.407 475 S N -0.291 115.246 115.700 -0.271 0.000 2.607 475 S HA 0.863 5.333 4.470 0.000 0.000 0.273 475 S C -1.432 173.136 174.600 -0.054 0.000 1.148 475 S CA -0.207 57.935 58.200 -0.096 0.000 0.833 475 S CB 1.435 64.578 63.200 -0.095 0.000 1.130 475 S HN 2.276 nan 8.310 nan 0.000 0.470 476 V N 0.683 120.592 119.914 -0.008 0.000 3.114 476 V HA 0.633 4.753 4.120 0.000 0.000 0.308 476 V C -1.283 174.718 176.094 -0.155 0.000 1.168 476 V CA -0.677 61.570 62.300 -0.088 0.000 1.015 476 V CB 2.107 33.898 31.823 -0.052 0.000 1.050 476 V HN 1.104 nan 8.190 nan 0.000 0.433 477 E N 2.826 122.796 120.200 -0.384 0.000 2.250 477 E HA 0.586 4.936 4.350 0.000 0.000 0.265 477 E C -1.821 174.592 176.600 -0.311 0.000 1.033 477 E CA -0.402 55.649 56.400 -0.581 0.000 0.888 477 E CB 2.091 31.070 29.700 -1.202 0.000 1.151 477 E HN 0.691 nan 8.360 nan 0.000 0.412 478 Y N -1.611 118.592 120.300 -0.161 0.000 2.597 478 Y HA 0.548 5.099 4.550 0.000 0.000 0.340 478 Y C -1.366 174.707 175.900 0.288 0.000 1.097 478 Y CA -1.145 57.035 58.100 0.134 0.000 1.037 478 Y CB 1.450 39.889 38.460 -0.035 0.000 1.305 478 Y HN 0.530 nan 8.280 nan 0.000 0.463 479 E N 0.319 120.816 120.200 0.495 0.000 2.335 479 E HA 0.442 4.792 4.350 0.000 0.000 0.280 479 E C -1.420 175.427 176.600 0.412 0.000 0.918 479 E CA -1.173 55.431 56.400 0.340 0.000 0.765 479 E CB 2.096 31.923 29.700 0.211 0.000 1.218 479 E HN 0.774 nan 8.360 nan 0.000 0.425 480 T N 0.680 115.483 114.554 0.416 0.000 2.898 480 T HA 0.325 4.675 4.350 0.000 0.000 0.301 480 T C -0.071 174.867 174.700 0.397 0.000 1.049 480 T CA -0.543 61.833 62.100 0.459 0.000 1.095 480 T CB 0.784 69.990 68.868 0.564 0.000 0.976 480 T HN 0.606 nan 8.240 nan 0.000 0.539 481 Q N 0.326 120.385 119.800 0.432 0.000 2.379 481 Q HA 0.464 4.804 4.340 0.000 0.000 0.278 481 Q C -1.724 174.554 176.000 0.463 0.000 1.068 481 Q CA -1.184 54.843 55.803 0.373 0.000 0.816 481 Q CB 1.378 30.273 28.738 0.261 0.000 1.387 481 Q HN 0.464 nan 8.270 nan 0.000 0.413 482 D N 1.179 121.811 120.400 0.386 0.000 2.443 482 D HA 0.273 4.913 4.640 0.000 0.000 0.239 482 D C 0.325 176.855 176.300 0.384 0.000 1.136 482 D CA 0.742 54.973 54.000 0.385 0.000 0.879 482 D CB 1.215 42.155 40.800 0.234 0.000 1.195 482 D HN 0.732 nan 8.370 nan 0.000 0.443 483 G N -0.068 108.958 108.800 0.376 0.000 2.887 483 G HA2 0.089 4.049 3.960 0.000 0.000 0.210 483 G HA3 0.089 4.049 3.960 0.000 0.000 0.210 483 G C 0.997 176.034 174.900 0.228 0.000 1.964 483 G CA 0.203 45.524 45.100 0.368 0.000 0.738 483 G HN 0.468 nan 8.290 nan 0.000 0.790 484 T N -0.370 114.287 114.554 0.171 0.000 3.035 484 T HA 0.469 4.819 4.350 0.000 0.000 0.259 484 T C 1.225 176.001 174.700 0.125 0.000 1.078 484 T CA 0.804 62.974 62.100 0.117 0.000 1.132 484 T CB -0.050 68.864 68.868 0.076 0.000 0.900 484 T HN 0.618 nan 8.240 nan 0.000 0.480 485 A N 1.427 124.356 122.820 0.182 0.000 2.340 485 A HA 0.666 4.986 4.320 0.000 0.000 0.268 485 A C 0.158 177.938 177.584 0.327 0.000 1.100 485 A CA -0.585 51.600 52.037 0.246 0.000 0.803 485 A CB 0.504 19.708 19.000 0.340 0.000 1.043 485 A HN 0.353 nan 8.150 nan 0.000 0.488 486 S N 0.004 115.834 115.700 0.217 0.000 2.566 486 S HA 0.685 5.155 4.470 0.000 0.000 0.298 486 S C 0.030 174.343 174.600 -0.478 0.000 1.083 486 S CA -0.151 58.071 58.200 0.037 0.000 0.978 486 S CB 1.794 64.979 63.200 -0.025 0.000 1.073 486 S HN 1.323 nan 8.310 nan 0.000 0.491 487 A N 0.757 123.139 122.820 -0.729 0.000 2.454 487 A HA 0.578 4.898 4.320 0.000 0.000 0.260 487 A C 1.409 178.681 177.584 -0.521 0.000 1.106 487 A CA 0.441 51.847 52.037 -1.052 0.000 0.780 487 A CB -1.049 17.558 19.000 -0.655 0.000 1.044 487 A HN 1.816 nan 8.150 nan 0.000 0.498 488 G N 1.459 109.976 108.800 -0.472 0.000 2.279 488 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 488 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 488 G C 1.027 175.820 174.900 -0.177 0.000 1.015 488 G CA 1.161 46.111 45.100 -0.249 0.000 0.621 488 G HN 1.995 nan 8.290 nan 0.000 0.506 489 T N -4.106 110.338 114.554 -0.183 0.000 2.955 489 T HA 0.333 4.683 4.350 0.000 0.000 0.251 489 T C 1.255 175.919 174.700 -0.059 0.000 1.002 489 T CA 1.294 63.337 62.100 -0.097 0.000 0.970 489 T CB 0.527 69.356 68.868 -0.065 0.000 1.091 489 T HN 0.162 nan 8.240 nan 0.000 0.495 490 D N 0.220 120.578 120.400 -0.070 0.000 2.469 490 D HA 0.303 4.943 4.640 0.000 0.000 0.240 490 D C -0.046 176.337 176.300 0.138 0.000 1.087 490 D CA 0.307 54.345 54.000 0.063 0.000 0.876 490 D CB 1.191 42.090 40.800 0.165 0.000 1.160 490 D HN 0.566 nan 8.370 nan 0.000 0.497 491 F N -0.082 119.768 119.950 -0.167 0.000 2.693 491 F HA 0.414 4.941 4.527 0.000 0.000 0.309 491 F C -1.089 174.610 175.800 -0.167 0.000 1.129 491 F CA -1.684 56.197 58.000 -0.199 0.000 0.948 491 F CB 0.973 39.680 39.000 -0.488 0.000 1.315 491 F HN -0.277 nan 8.300 nan 0.000 0.447 492 V N 1.248 121.121 119.914 -0.068 0.000 2.498 492 V HA 0.826 4.946 4.120 0.000 0.000 0.279 492 V C 0.433 176.485 176.094 -0.071 0.000 1.048 492 V CA 0.137 62.346 62.300 -0.151 0.000 0.967 492 V CB 0.641 32.442 31.823 -0.037 0.000 0.988 492 V HN 1.379 nan 8.190 nan 0.000 0.473 493 G N 5.471 114.140 108.800 -0.218 0.000 2.365 493 G HA2 0.432 4.393 3.960 0.000 0.000 0.249 493 G HA3 0.432 4.393 3.960 0.000 0.000 0.249 493 G C -0.105 174.854 174.900 0.099 0.000 1.288 493 G CA -0.531 44.561 45.100 -0.014 0.000 0.887 493 G HN 0.912 nan 8.290 nan 0.000 0.524 494 R N 1.205 121.835 120.500 0.216 0.000 2.686 494 R HA 0.544 4.885 4.340 0.000 0.000 0.286 494 R C -0.625 175.751 176.300 0.126 0.000 0.969 494 R CA -0.857 55.353 56.100 0.183 0.000 0.898 494 R CB 2.576 33.059 30.300 0.304 0.000 1.183 494 R HN 0.611 nan 8.270 nan 0.000 0.456 495 K N 1.277 121.643 120.400 -0.056 0.000 2.535 495 K HA 0.579 4.899 4.320 0.000 0.000 0.251 495 K C -1.288 175.019 176.600 -0.489 0.000 0.942 495 K CA -0.566 55.568 56.287 -0.254 0.000 0.798 495 K CB 2.124 34.586 32.500 -0.063 0.000 1.267 495 K HN 0.778 nan 8.250 nan 0.000 0.434 496 G N 2.063 110.229 108.800 -1.055 0.000 2.731 496 G HA2 0.549 4.509 3.960 0.000 0.000 0.309 496 G HA3 0.549 4.509 3.960 0.000 0.000 0.309 496 G C -2.203 172.278 174.900 -0.698 0.000 1.273 496 G CA -0.787 43.823 45.100 -0.816 0.000 0.798 496 G HN 0.504 nan 8.290 nan 0.000 0.509 497 L N -0.124 120.903 121.223 -0.326 0.000 2.406 497 L HA 0.714 5.054 4.340 0.000 0.000 0.272 497 L C -1.470 175.379 176.870 -0.035 0.000 0.980 497 L CA -0.745 53.997 54.840 -0.164 0.000 0.831 497 L CB 1.820 43.810 42.059 -0.115 0.000 1.253 497 L HN 0.326 nan 8.230 nan 0.000 0.406 498 L N 4.386 125.611 121.223 0.005 0.000 2.270 498 L HA 0.463 4.803 4.340 0.000 0.000 0.286 498 L C 0.048 176.855 176.870 -0.106 0.000 1.059 498 L CA 0.260 55.064 54.840 -0.060 0.000 0.839 498 L CB 0.581 42.643 42.059 0.005 0.000 1.221 498 L HN 0.673 nan 8.230 nan 0.000 0.431 499 S N 4.438 120.052 115.700 -0.144 0.000 2.523 499 S HA 0.470 4.941 4.470 0.000 0.000 0.275 499 S C -0.299 174.125 174.600 -0.293 0.000 1.281 499 S CA -0.122 58.017 58.200 -0.102 0.000 1.050 499 S CB 0.267 63.529 63.200 0.103 0.000 0.937 499 S HN 0.252 nan 8.310 nan 0.000 0.492 500 F N 3.461 123.259 119.950 -0.254 0.000 2.363 500 F HA 0.364 4.891 4.527 0.000 0.000 0.366 500 F C -2.276 173.442 175.800 -0.135 0.000 1.083 500 F CA -2.235 55.660 58.000 -0.175 0.000 1.176 500 F CB 0.664 39.543 39.000 -0.202 0.000 1.432 500 F HN 0.330 nan 8.300 nan 0.000 0.482 501 P HA -0.042 nan 4.420 nan 0.000 0.269 501 P C -2.471 174.932 177.300 0.173 0.000 1.205 501 P CA -0.831 62.413 63.100 0.239 0.000 0.780 501 P CB 0.023 31.808 31.700 0.142 0.000 0.858 502 P HA 0.060 nan 4.420 nan 0.000 0.257 502 P C 0.730 178.075 177.300 0.075 0.000 1.269 502 P CA 1.405 64.569 63.100 0.107 0.000 1.122 502 P CB -0.682 31.073 31.700 0.092 0.000 1.285 503 G N 1.592 110.434 108.800 0.070 0.000 2.902 503 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 503 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 503 G C -0.210 174.727 174.900 0.061 0.000 0.976 503 G CA 0.084 45.216 45.100 0.053 0.000 0.794 503 G HN 0.597 nan 8.290 nan 0.000 0.557 504 V N 0.362 120.333 119.914 0.095 0.000 2.459 504 V HA 0.758 4.879 4.120 0.000 0.000 0.295 504 V C 0.100 176.316 176.094 0.205 0.000 1.029 504 V CA 0.132 62.505 62.300 0.122 0.000 0.874 504 V CB 1.742 33.622 31.823 0.095 0.000 0.985 504 V HN 0.301 nan 8.190 nan 0.000 0.438 505 D N 2.400 122.888 120.400 0.147 0.000 2.501 505 D HA 0.310 4.951 4.640 0.000 0.000 0.226 505 D C 0.092 176.486 176.300 0.158 0.000 1.198 505 D CA 0.083 54.135 54.000 0.086 0.000 0.830 505 D CB 0.309 41.113 40.800 0.007 0.000 1.014 505 D HN 0.788 nan 8.370 nan 0.000 0.496 506 E N 0.259 120.666 120.200 0.346 0.000 2.397 506 E HA 0.171 4.521 4.350 0.000 0.000 0.293 506 E C -1.653 175.015 176.600 0.113 0.000 0.930 506 E CA -0.611 55.941 56.400 0.254 0.000 0.793 506 E CB 1.078 30.833 29.700 0.091 0.000 1.259 506 E HN -0.104 nan 8.360 nan 0.000 0.406 507 Q N 2.953 122.767 119.800 0.024 0.000 2.305 507 Q HA 0.474 4.814 4.340 0.000 0.000 0.271 507 Q C -0.941 175.033 176.000 -0.042 0.000 1.046 507 Q CA -0.525 55.144 55.803 -0.223 0.000 0.798 507 Q CB 2.400 30.703 28.738 -0.725 0.000 1.286 507 Q HN 0.528 nan 8.270 nan 0.000 0.435 508 R N 1.588 122.061 120.500 -0.044 0.000 2.720 508 R HA 0.761 5.101 4.340 0.000 0.000 0.272 508 R C -0.366 175.933 176.300 -0.001 0.000 0.991 508 R CA -0.479 55.581 56.100 -0.067 0.000 1.010 508 R CB 1.268 31.516 30.300 -0.086 0.000 1.141 508 R HN 0.527 nan 8.270 nan 0.000 0.494 509 F N -2.042 117.793 119.950 -0.191 0.000 2.685 509 F HA 0.631 5.158 4.527 0.000 0.000 0.315 509 F C -1.026 174.621 175.800 -0.255 0.000 1.126 509 F CA -1.472 56.402 58.000 -0.209 0.000 0.950 509 F CB 1.334 40.169 39.000 -0.275 0.000 1.360 509 F HN 0.143 nan 8.300 nan 0.000 0.469 510 R N 1.778 122.270 120.500 -0.014 0.000 2.562 510 R HA 0.686 5.027 4.340 0.000 0.000 0.298 510 R C -1.540 174.688 176.300 -0.119 0.000 0.961 510 R CA -0.941 55.051 56.100 -0.180 0.000 0.881 510 R CB 2.267 32.518 30.300 -0.082 0.000 1.159 510 R HN 0.514 nan 8.270 nan 0.000 0.450 511 I N 2.813 123.153 120.570 -0.384 0.000 2.436 511 I HA 0.203 4.373 4.170 0.000 0.000 0.289 511 I C 0.247 176.319 176.117 -0.075 0.000 1.010 511 I CA -0.694 60.472 61.300 -0.224 0.000 1.098 511 I CB 1.844 39.600 38.000 -0.406 0.000 1.266 511 I HN 0.554 nan 8.210 nan 0.000 0.434 512 E N 5.304 125.553 120.200 0.081 0.000 2.289 512 E HA 0.352 4.702 4.350 0.000 0.000 0.278 512 E C -0.772 175.951 176.600 0.206 0.000 1.032 512 E CA -0.540 55.932 56.400 0.121 0.000 0.854 512 E CB 2.175 31.922 29.700 0.080 0.000 1.046 512 E HN 0.213 nan 8.360 nan 0.000 0.409 513 V N 4.917 124.962 119.914 0.218 0.000 2.370 513 V HA 0.195 4.316 4.120 0.000 0.000 0.279 513 V C 0.309 176.478 176.094 0.126 0.000 1.029 513 V CA -0.571 61.859 62.300 0.217 0.000 0.870 513 V CB 0.948 32.904 31.823 0.222 0.000 0.984 513 V HN 0.590 nan 8.190 nan 0.000 0.451 514 I N 4.439 125.067 120.570 0.097 0.000 2.421 514 I HA 0.159 4.329 4.170 0.000 0.000 0.291 514 I C 0.299 176.443 176.117 0.045 0.000 1.089 514 I CA 0.071 61.398 61.300 0.046 0.000 1.354 514 I CB 0.476 38.476 38.000 -0.000 0.000 1.413 514 I HN 0.559 nan 8.210 nan 0.000 0.513 515 D N 6.655 127.079 120.400 0.041 0.000 2.302 515 D HA 0.266 4.906 4.640 0.000 0.000 0.248 515 D C -0.641 175.675 176.300 0.026 0.000 1.094 515 D CA 0.088 54.110 54.000 0.037 0.000 0.897 515 D CB 1.112 41.934 40.800 0.037 0.000 1.200 515 D HN 0.617 nan 8.370 nan 0.000 0.429 516 D N 0.194 120.611 120.400 0.028 0.000 2.677 516 D HA 0.208 4.848 4.640 0.000 0.000 0.298 516 D C -1.212 175.107 176.300 0.031 0.000 1.250 516 D CA -0.608 53.406 54.000 0.023 0.000 0.888 516 D CB 0.289 41.099 40.800 0.016 0.000 1.397 516 D HN 0.109 nan 8.370 nan 0.000 0.461 517 D N -0.570 119.848 120.400 0.030 0.000 3.088 517 D HA 0.472 5.112 4.640 0.000 0.000 0.310 517 D C -1.192 175.139 176.300 0.051 0.000 1.351 517 D CA -0.080 53.944 54.000 0.039 0.000 0.921 517 D CB 0.369 41.188 40.800 0.031 0.000 1.045 517 D HN 0.225 nan 8.370 nan 0.000 0.504 518 V N 1.982 121.932 119.914 0.059 0.000 2.733 518 V HA 0.301 4.421 4.120 0.000 0.000 0.306 518 V C -0.475 175.680 176.094 0.102 0.000 1.084 518 V CA -1.271 61.073 62.300 0.073 0.000 0.905 518 V CB 1.670 33.511 31.823 0.031 0.000 1.010 518 V HN 0.205 nan 8.190 nan 0.000 0.424 519 F N 4.445 124.400 119.950 0.010 0.000 2.495 519 F HA 0.585 5.112 4.527 0.000 0.000 0.365 519 F C 0.269 176.077 175.800 0.012 0.000 1.090 519 F CA 0.578 58.584 58.000 0.010 0.000 1.235 519 F CB 0.531 39.536 39.000 0.008 0.000 1.119 519 F HN 0.629 nan 8.300 nan 0.000 0.562 520 E N 3.629 123.539 120.200 -0.484 0.000 2.392 520 E HA 0.293 4.643 4.350 0.000 0.000 0.269 520 E C -1.198 175.160 176.600 -0.403 0.000 0.924 520 E CA -1.138 54.929 56.400 -0.556 0.000 0.784 520 E CB 1.834 31.414 29.700 -0.200 0.000 1.292 520 E HN 0.623 nan 8.360 nan 0.000 0.447 521 E N 0.837 120.867 120.200 -0.282 0.000 2.342 521 E HA 0.094 4.444 4.350 0.000 0.000 0.257 521 E C -0.735 175.848 176.600 -0.029 0.000 1.150 521 E CA -0.621 55.734 56.400 -0.075 0.000 0.926 521 E CB 0.577 30.245 29.700 -0.053 0.000 1.074 521 E HN 0.339 nan 8.360 nan 0.000 0.449 522 D N 2.211 122.616 120.400 0.007 0.000 2.531 522 D HA -0.018 4.622 4.640 0.000 0.000 0.239 522 D C -0.286 176.012 176.300 -0.003 0.000 1.144 522 D CA 1.109 55.111 54.000 0.004 0.000 0.869 522 D CB 0.440 41.244 40.800 0.008 0.000 1.160 522 D HN 0.266 nan 8.370 nan 0.000 0.484 523 E N 0.624 120.823 120.200 -0.003 0.000 2.281 523 E HA 0.570 4.920 4.350 0.000 0.000 0.262 523 E C -0.899 175.690 176.600 -0.018 0.000 0.933 523 E CA -0.828 55.580 56.400 0.012 0.000 0.809 523 E CB 1.929 31.656 29.700 0.044 0.000 1.242 523 E HN 0.323 nan 8.360 nan 0.000 0.418 524 C N 1.848 121.135 119.300 -0.021 0.000 2.482 524 C HA 0.600 5.060 4.460 0.000 0.000 0.317 524 C C -1.000 173.902 174.990 -0.146 0.000 1.197 524 C CA -0.847 58.059 59.018 -0.186 0.000 1.432 524 C CB -0.292 27.309 27.740 -0.233 0.000 2.062 524 C HN 0.695 nan 8.230 nan 0.000 0.471 525 F N 1.280 120.951 119.950 -0.466 0.000 2.618 525 F HA 0.925 5.452 4.527 0.000 0.000 0.332 525 F C -1.379 173.983 175.800 -0.731 0.000 1.061 525 F CA -1.151 56.562 58.000 -0.477 0.000 0.974 525 F CB 0.894 39.633 39.000 -0.435 0.000 1.310 525 F HN 0.488 nan 8.300 nan 0.000 0.491 526 Y N 0.971 121.264 120.300 -0.010 0.000 2.570 526 Y HA 0.735 5.285 4.550 0.000 0.000 0.345 526 Y C -0.503 175.432 175.900 0.058 0.000 1.014 526 Y CA -1.243 56.811 58.100 -0.077 0.000 1.063 526 Y CB 2.099 40.574 38.460 0.025 0.000 1.272 526 Y HN 0.462 nan 8.280 nan 0.000 0.477 527 I N 2.182 122.834 120.570 0.137 0.000 2.545 527 I HA 0.544 4.714 4.170 0.000 0.000 0.292 527 I C -0.721 175.618 176.117 0.370 0.000 1.040 527 I CA -0.963 60.496 61.300 0.266 0.000 1.068 527 I CB 2.249 40.377 38.000 0.213 0.000 1.251 527 I HN 0.482 nan 8.210 nan 0.000 0.424 528 R N 6.640 127.445 120.500 0.508 0.000 2.480 528 R HA 0.641 4.981 4.340 0.000 0.000 0.306 528 R C -1.721 174.943 176.300 0.606 0.000 0.958 528 R CA -0.628 55.776 56.100 0.507 0.000 0.861 528 R CB 1.522 32.011 30.300 0.316 0.000 1.171 528 R HN 0.661 nan 8.270 nan 0.000 0.445 529 L N 5.633 127.173 121.223 0.530 0.000 2.375 529 L HA 0.548 4.889 4.340 0.000 0.000 0.271 529 L C -0.390 176.725 176.870 0.409 0.000 1.107 529 L CA -0.518 54.526 54.840 0.338 0.000 0.806 529 L CB 0.706 42.810 42.059 0.075 0.000 1.146 529 L HN 0.664 nan 8.230 nan 0.000 0.447 530 F N 0.410 120.412 119.950 0.087 0.000 2.773 530 F HA 0.439 4.966 4.527 0.001 0.000 0.314 530 F C -0.490 175.330 175.800 0.033 0.000 1.160 530 F CA -1.600 56.435 58.000 0.058 0.000 0.920 530 F CB 0.823 39.859 39.000 0.059 0.000 1.323 530 F HN 0.409 nan 8.300 nan 0.000 0.457 531 N N 1.156 119.898 118.700 0.070 0.000 2.667 531 N HA -0.115 4.626 4.740 0.000 0.000 0.263 531 N C -2.756 172.685 175.510 -0.114 0.000 1.038 531 N CA 0.819 53.839 53.050 -0.050 0.000 0.749 531 N CB -1.294 37.114 38.487 -0.132 0.000 0.892 531 N HN 0.639 nan 8.380 nan 0.000 0.546 532 P HA 0.116 nan 4.420 nan 0.000 0.274 532 P C 0.144 177.416 177.300 -0.046 0.000 1.231 532 P CA -0.288 62.774 63.100 -0.063 0.000 0.790 532 P CB 0.789 32.462 31.700 -0.044 0.000 0.951 533 S N 0.635 116.303 115.700 -0.055 0.000 2.580 533 S HA 0.084 4.554 4.470 0.000 0.000 0.274 533 S C 1.085 175.675 174.600 -0.017 0.000 1.329 533 S CA -0.159 58.025 58.200 -0.027 0.000 1.036 533 S CB 0.230 63.412 63.200 -0.030 0.000 0.919 533 S HN 0.513 nan 8.310 nan 0.000 0.515 534 E N 2.696 122.899 120.200 0.004 0.000 2.592 534 E HA -0.274 4.076 4.350 0.000 0.000 0.223 534 E C 1.582 178.178 176.600 -0.005 0.000 0.839 534 E CA 2.179 58.582 56.400 0.006 0.000 1.008 534 E CB -1.020 28.689 29.700 0.016 0.000 1.096 534 E HN 0.987 nan 8.360 nan 0.000 0.512 535 G N -0.108 108.688 108.800 -0.007 0.000 3.194 535 G HA2 0.084 4.044 3.960 0.000 0.000 0.208 535 G HA3 0.084 4.044 3.960 0.000 0.000 0.208 535 G C -0.447 174.437 174.900 -0.026 0.000 1.240 535 G CA 0.143 45.236 45.100 -0.013 0.000 1.044 535 G HN 0.089 nan 8.290 nan 0.000 0.495 536 V N 0.213 120.107 119.914 -0.033 0.000 2.384 536 V HA 0.317 4.437 4.120 0.000 0.000 0.287 536 V C -0.444 175.633 176.094 -0.028 0.000 1.020 536 V CA -0.971 61.300 62.300 -0.049 0.000 0.850 536 V CB 1.728 33.500 31.823 -0.084 0.000 0.987 536 V HN 0.175 nan 8.190 nan 0.000 0.436 537 K N 5.314 125.703 120.400 -0.019 0.000 2.253 537 K HA 0.573 4.893 4.320 0.000 0.000 0.277 537 K C -0.349 176.259 176.600 0.012 0.000 1.053 537 K CA -0.184 56.103 56.287 0.001 0.000 0.892 537 K CB 0.999 33.502 32.500 0.005 0.000 1.102 537 K HN 0.510 nan 8.250 nan 0.000 0.469 538 L N 1.696 122.934 121.223 0.024 0.000 2.483 538 L HA 0.303 4.643 4.340 0.000 0.000 0.277 538 L C 0.490 177.397 176.870 0.063 0.000 1.248 538 L CA -0.025 54.845 54.840 0.050 0.000 0.825 538 L CB 0.363 42.461 42.059 0.065 0.000 1.096 538 L HN 0.723 nan 8.230 nan 0.000 0.512 539 A N 0.820 123.699 122.820 0.098 0.000 2.532 539 A HA 0.665 4.986 4.320 0.000 0.000 0.290 539 A C -0.975 176.631 177.584 0.038 0.000 1.143 539 A CA -0.559 51.498 52.037 0.034 0.000 0.728 539 A CB 1.378 20.358 19.000 -0.034 0.000 1.317 539 A HN 0.292 nan 8.150 nan 0.000 0.414 540 V N 2.661 122.554 119.914 -0.034 0.000 2.572 540 V HA 0.320 4.440 4.120 0.000 0.000 0.291 540 V C -1.965 174.086 176.094 -0.073 0.000 1.039 540 V CA -0.568 61.728 62.300 -0.006 0.000 1.055 540 V CB 0.748 32.556 31.823 -0.026 0.000 0.969 540 V HN 0.754 nan 8.190 nan 0.000 0.482 541 P HA 0.306 nan 4.420 nan 0.000 0.293 541 P C 0.165 177.696 177.300 0.384 0.000 1.300 541 P CA -0.456 62.783 63.100 0.231 0.000 0.792 541 P CB 0.914 32.773 31.700 0.266 0.000 0.925 542 M N 1.439 121.238 119.600 0.333 0.000 2.308 542 M HA 0.350 4.830 4.480 0.000 0.000 0.269 542 M C -0.400 176.208 176.300 0.514 0.000 1.040 542 M CA 0.558 56.081 55.300 0.371 0.000 1.024 542 M CB 0.446 33.175 32.600 0.215 0.000 1.465 542 M HN 0.020 nan 8.290 nan 0.000 0.517 543 I N 2.053 122.873 120.570 0.416 0.000 2.474 543 I HA 0.668 4.838 4.170 0.000 0.000 0.294 543 I C -0.380 175.830 176.117 0.156 0.000 1.005 543 I CA -1.059 60.443 61.300 0.335 0.000 1.113 543 I CB 2.013 40.130 38.000 0.196 0.000 1.289 543 I HN 0.173 nan 8.210 nan 0.000 0.436 544 A N 3.453 126.127 122.820 -0.243 0.000 2.317 544 A HA 0.691 5.011 4.320 0.000 0.000 0.327 544 A C -0.110 177.366 177.584 -0.180 0.000 1.178 544 A CA -0.498 51.259 52.037 -0.466 0.000 0.817 544 A CB 1.240 19.458 19.000 -1.303 0.000 1.189 544 A HN 0.708 nan 8.150 nan 0.000 0.489 545 T N 0.311 114.806 114.554 -0.097 0.000 2.779 545 T HA 0.570 4.920 4.350 0.000 0.000 0.280 545 T C -0.864 173.546 174.700 -0.483 0.000 0.987 545 T CA -0.474 61.505 62.100 -0.203 0.000 0.966 545 T CB 0.551 69.482 68.868 0.104 0.000 0.933 545 T HN 0.567 nan 8.240 nan 0.000 0.442 546 V N 6.657 126.086 119.914 -0.809 0.000 2.357 546 V HA 0.465 4.585 4.120 0.000 0.000 0.284 546 V C 0.095 175.729 176.094 -0.768 0.000 1.018 546 V CA -0.822 60.926 62.300 -0.921 0.000 0.841 546 V CB 1.399 32.324 31.823 -1.497 0.000 0.991 546 V HN 0.964 nan 8.190 nan 0.000 0.437 547 M N 6.364 125.623 119.600 -0.568 0.000 2.066 547 M HA 0.555 5.035 4.480 0.000 0.000 0.340 547 M C -0.939 175.212 176.300 -0.249 0.000 1.053 547 M CA -0.561 54.546 55.300 -0.323 0.000 0.983 547 M CB 0.984 33.485 32.600 -0.165 0.000 1.520 547 M HN 0.532 nan 8.290 nan 0.000 0.428 548 I N 6.129 126.610 120.570 -0.148 0.000 2.337 548 I HA 0.179 4.349 4.170 0.000 0.000 0.291 548 I C -0.475 175.615 176.117 -0.044 0.000 1.046 548 I CA -0.384 60.868 61.300 -0.080 0.000 1.324 548 I CB 0.401 38.413 38.000 0.020 0.000 1.409 548 I HN 0.564 nan 8.210 nan 0.000 0.494 549 L N 5.914 127.109 121.223 -0.046 0.000 2.281 549 L HA 0.230 4.570 4.340 0.000 0.000 0.285 549 L C 0.175 177.053 176.870 0.014 0.000 1.074 549 L CA -0.286 54.547 54.840 -0.012 0.000 0.817 549 L CB 0.596 42.645 42.059 -0.016 0.000 1.168 549 L HN 0.563 nan 8.230 nan 0.000 0.434 550 D N 1.439 121.863 120.400 0.040 0.000 2.350 550 D HA 0.001 4.641 4.640 0.000 0.000 0.249 550 D C 0.582 176.932 176.300 0.083 0.000 1.119 550 D CA -0.167 53.875 54.000 0.069 0.000 0.886 550 D CB 1.113 41.970 40.800 0.096 0.000 1.195 550 D HN 0.607 nan 8.370 nan 0.000 0.437 551 D N 1.814 122.260 120.400 0.075 0.000 2.388 551 D HA -0.024 4.616 4.640 0.000 0.000 0.208 551 D C -0.067 176.273 176.300 0.066 0.000 1.035 551 D CA 0.171 54.206 54.000 0.059 0.000 0.875 551 D CB -0.095 40.728 40.800 0.039 0.000 0.984 551 D HN 0.289 nan 8.370 nan 0.000 0.508 552 D N 0.000 120.462 120.400 0.104 0.000 6.856 552 D HA 0.000 4.640 4.640 0.000 0.000 0.175 552 D CA 0.000 54.061 54.000 0.101 0.000 0.868 552 D CB 0.000 40.888 40.800 0.147 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683