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 2gl9_1_D DATA FIRST_RESID 452 DATA SEQUENCE CIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FALK 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 452 C HA 0.000 nan 4.460 nan 0.000 0.325 452 C C 0.000 174.999 174.990 0.015 0.000 1.270 452 C CA 0.000 59.011 59.018 -0.012 0.000 1.963 452 C CB 0.000 27.722 27.740 -0.030 0.000 2.134 453 I N 5.361 125.944 120.570 0.023 0.000 2.499 453 I HA 0.772 4.942 4.170 -0.000 0.000 0.288 453 I C 0.084 176.228 176.117 0.046 0.000 1.048 453 I CA 0.079 61.405 61.300 0.044 0.000 1.062 453 I CB 1.769 39.791 38.000 0.036 0.000 1.238 453 I HN 0.983 nan 8.210 nan 0.000 0.426 454 G N 7.448 116.288 108.800 0.068 0.000 2.461 454 G HA2 0.662 4.622 3.960 -0.000 0.000 0.323 454 G HA3 0.662 4.622 3.960 -0.000 0.000 0.323 454 G C -1.431 173.513 174.900 0.074 0.000 1.229 454 G CA -0.666 44.474 45.100 0.066 0.000 0.941 454 G HN 0.622 nan 8.290 nan 0.000 0.477 455 M N 2.769 122.403 119.600 0.057 0.000 2.324 455 M HA 0.625 5.105 4.480 -0.000 0.000 0.288 455 M C -1.436 174.887 176.300 0.039 0.000 1.097 455 M CA -0.933 54.397 55.300 0.051 0.000 0.928 455 M CB 2.104 34.726 32.600 0.037 0.000 1.648 455 M HN 0.583 nan 8.290 nan 0.000 0.460 456 I N 1.512 122.106 120.570 0.039 0.000 2.689 456 I HA 1.040 5.210 4.170 -0.000 0.000 0.299 456 I C -1.213 174.915 176.117 0.018 0.000 1.059 456 I CA -0.729 60.587 61.300 0.028 0.000 1.055 456 I CB 2.103 40.125 38.000 0.038 0.000 1.243 456 I HN 0.753 nan 8.210 nan 0.000 0.425 457 A N 4.641 127.466 122.820 0.008 0.000 2.587 457 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 457 A C -1.952 175.633 177.584 0.002 0.000 1.087 457 A CA -0.596 51.442 52.037 0.003 0.000 0.692 457 A CB 2.072 21.067 19.000 -0.008 0.000 1.291 457 A HN 0.782 nan 8.150 nan 0.000 0.407 458 L N 1.896 123.122 121.223 0.005 0.000 2.349 458 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 458 L C -0.553 176.317 176.870 -0.000 0.000 0.996 458 L CA -0.320 54.524 54.840 0.007 0.000 0.825 458 L CB 1.349 43.422 42.059 0.022 0.000 1.243 458 L HN 0.877 nan 8.230 nan 0.000 0.412 459 D N 3.620 124.017 120.400 -0.005 0.000 2.506 459 D HA 0.423 5.063 4.640 -0.000 0.000 0.272 459 D C 1.042 177.339 176.300 -0.005 0.000 1.214 459 D CA 0.027 54.021 54.000 -0.010 0.000 1.067 459 D CB 0.723 41.514 40.800 -0.014 0.000 1.117 459 D HN 0.529 nan 8.370 nan 0.000 0.578 460 A N -0.881 121.934 122.820 -0.008 0.000 2.019 460 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 460 A C 1.945 179.528 177.584 -0.002 0.000 1.164 460 A CA 1.439 53.473 52.037 -0.004 0.000 0.644 460 A CB -0.873 18.123 19.000 -0.007 0.000 0.805 460 A HN 0.616 nan 8.150 nan 0.000 0.449 461 Q N -1.735 118.062 119.800 -0.004 0.000 2.451 461 Q HA 0.239 4.579 4.340 -0.000 0.000 0.206 461 Q C 1.095 177.094 176.000 -0.001 0.000 0.947 461 Q CA 0.410 56.211 55.803 -0.003 0.000 0.937 461 Q CB 0.058 28.792 28.738 -0.005 0.000 1.025 461 Q HN 0.883 nan 8.270 nan 0.000 0.511 462 G N 1.183 109.983 108.800 0.000 0.000 2.132 462 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.234 462 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.234 462 G C -0.358 174.541 174.900 -0.001 0.000 0.989 462 G CA -0.273 44.829 45.100 0.003 0.000 0.676 462 G HN 0.195 nan 8.290 nan 0.000 0.522 463 N N -0.158 118.539 118.700 -0.005 0.000 2.443 463 N HA 0.703 5.443 4.740 -0.000 0.000 0.295 463 N C 0.282 175.784 175.510 -0.013 0.000 1.076 463 N CA -0.301 52.742 53.050 -0.011 0.000 0.919 463 N CB 1.521 39.999 38.487 -0.014 0.000 1.176 463 N HN 0.274 nan 8.380 nan 0.000 0.487 464 L N 0.599 121.810 121.223 -0.020 0.000 2.344 464 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 464 L C 0.307 177.156 176.870 -0.035 0.000 1.035 464 L CA -0.240 54.587 54.840 -0.023 0.000 0.807 464 L CB 1.342 43.384 42.059 -0.028 0.000 1.237 464 L HN 0.419 nan 8.230 nan 0.000 0.442 465 S N -0.553 115.129 115.700 -0.030 0.000 2.587 465 S HA 0.832 5.301 4.470 -0.000 0.000 0.269 465 S C -0.817 173.770 174.600 -0.022 0.000 1.154 465 S CA -0.514 57.665 58.200 -0.035 0.000 0.824 465 S CB 2.106 65.290 63.200 -0.027 0.000 1.118 465 S HN 0.895 nan 8.310 nan 0.000 0.462 466 G N -0.213 108.574 108.800 -0.021 0.000 2.677 466 G HA2 0.819 4.779 3.960 -0.000 0.000 0.291 466 G HA3 0.819 4.779 3.960 -0.000 0.000 0.291 466 G C -1.798 173.103 174.900 0.003 0.000 1.435 466 G CA -0.064 45.035 45.100 -0.002 0.000 0.826 466 G HN 1.061 nan 8.290 nan 0.000 0.491 467 A N -1.105 121.725 122.820 0.015 0.000 2.549 467 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 467 A C -1.161 176.439 177.584 0.026 0.000 1.061 467 A CA -0.491 51.556 52.037 0.016 0.000 0.690 467 A CB 1.640 20.647 19.000 0.011 0.000 1.287 467 A HN 1.946 nan 8.150 nan 0.000 0.402 468 C N 0.955 120.270 119.300 0.025 0.000 2.642 468 C HA 0.899 5.359 4.460 -0.000 0.000 0.344 468 C C -0.467 174.533 174.990 0.017 0.000 1.110 468 C CA 0.347 59.382 59.018 0.027 0.000 1.298 468 C CB 0.702 28.463 27.740 0.035 0.000 1.827 468 C HN 1.315 nan 8.230 nan 0.000 0.467 469 T N 3.267 117.829 114.554 0.013 0.000 2.993 469 T HA 0.755 5.105 4.350 -0.000 0.000 0.312 469 T C -0.980 173.720 174.700 -0.000 0.000 1.115 469 T CA -0.014 62.090 62.100 0.006 0.000 1.027 469 T CB 1.807 70.679 68.868 0.006 0.000 1.116 469 T HN 1.009 nan 8.240 nan 0.000 0.464 470 T N 0.759 115.309 114.554 -0.007 0.000 2.802 470 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 470 T C 0.649 175.337 174.700 -0.021 0.000 1.405 470 T CA 0.159 62.249 62.100 -0.017 0.000 1.016 470 T CB 1.246 70.099 68.868 -0.026 0.000 1.352 470 T HN 0.743 nan 8.240 nan 0.000 0.498 471 S N 0.645 116.326 115.700 -0.031 0.000 2.540 471 S HA 0.564 5.034 4.470 -0.000 0.000 0.218 471 S C 1.262 175.834 174.600 -0.046 0.000 0.977 471 S CA 0.548 58.728 58.200 -0.033 0.000 0.918 471 S CB -0.478 62.700 63.200 -0.037 0.000 0.806 471 S HN 1.904 nan 8.310 nan 0.000 0.496 472 G N 2.057 110.826 108.800 -0.053 0.000 2.782 472 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 472 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 472 G C -0.300 174.545 174.900 -0.092 0.000 1.372 472 G CA -0.309 44.754 45.100 -0.062 0.000 0.862 472 G HN 0.662 nan 8.290 nan 0.000 0.547 473 M N 1.224 120.771 119.600 -0.088 0.000 2.303 473 M HA 0.488 4.968 4.480 -0.000 0.000 0.350 473 M C 1.130 177.341 176.300 -0.149 0.000 1.518 473 M CA 0.206 55.441 55.300 -0.109 0.000 1.070 473 M CB -0.054 32.508 32.600 -0.062 0.000 1.910 473 M HN 1.848 nan 8.290 nan 0.000 0.458 474 A N 5.684 128.348 122.820 -0.260 0.000 2.567 474 A HA 0.049 4.369 4.320 -0.000 0.000 0.240 474 A C -0.036 177.263 177.584 -0.475 0.000 1.053 474 A CA 0.320 52.017 52.037 -0.567 0.000 0.755 474 A CB -0.711 17.799 19.000 -0.817 0.000 0.978 474 A HN 1.089 nan 8.150 nan 0.000 0.507 475 Y N -0.777 119.532 120.300 0.014 0.000 4.490 475 Y HA -0.297 4.253 4.550 -0.000 0.000 0.233 475 Y C 1.106 177.020 175.900 0.025 0.000 1.101 475 Y CA 0.838 58.949 58.100 0.019 0.000 2.010 475 Y CB -2.212 36.257 38.460 0.015 0.000 1.622 475 Y HN 0.891 nan 8.280 nan 0.000 0.675 476 K N 0.559 121.015 120.400 0.093 0.000 2.286 476 K HA 0.322 4.641 4.320 -0.000 0.000 0.256 476 K C 0.423 177.077 176.600 0.090 0.000 0.999 476 K CA -0.451 55.877 56.287 0.068 0.000 0.908 476 K CB 0.680 33.195 32.500 0.025 0.000 0.981 476 K HN 0.223 nan 8.250 nan 0.000 0.500 477 M N 1.815 121.457 119.600 0.070 0.000 2.252 477 M HA -0.039 4.441 4.480 -0.000 0.000 0.333 477 M C 0.334 176.690 176.300 0.093 0.000 1.111 477 M CA 0.019 55.367 55.300 0.079 0.000 1.140 477 M CB 0.114 32.745 32.600 0.051 0.000 1.538 477 M HN 0.622 nan 8.290 nan 0.000 0.448 478 H N 1.089 120.175 119.070 0.028 0.000 3.034 478 H HA 0.200 4.756 4.556 -0.000 0.000 0.324 478 H C 1.018 176.356 175.328 0.017 0.000 1.015 478 H CA 1.498 57.560 56.048 0.023 0.000 1.429 478 H CB 0.244 30.018 29.762 0.021 0.000 1.429 478 H HN 0.759 nan 8.280 nan 0.000 0.585 479 G N 4.236 112.736 108.800 -0.499 0.000 2.176 479 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 479 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 479 G C 0.619 175.432 174.900 -0.146 0.000 0.979 479 G CA 0.137 45.022 45.100 -0.359 0.000 0.641 479 G HN 0.820 nan 8.290 nan 0.000 0.530 480 R N 0.653 121.102 120.500 -0.085 0.000 2.491 480 R HA 0.466 4.806 4.340 -0.000 0.000 0.283 480 R C -0.645 175.633 176.300 -0.038 0.000 1.072 480 R CA 0.208 56.284 56.100 -0.040 0.000 1.048 480 R CB 0.781 31.075 30.300 -0.011 0.000 0.983 480 R HN 0.260 nan 8.270 nan 0.000 0.450 481 V N 4.330 124.227 119.914 -0.029 0.000 2.540 481 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 481 V C 0.877 176.962 176.094 -0.014 0.000 1.035 481 V CA -0.481 61.805 62.300 -0.023 0.000 0.873 481 V CB 1.776 33.585 31.823 -0.023 0.000 0.992 481 V HN 0.981 nan 8.190 nan 0.000 0.428 482 G N 2.150 110.942 108.800 -0.014 0.000 2.695 482 G HA2 0.280 4.240 3.960 -0.000 0.000 0.213 482 G HA3 0.280 4.240 3.960 -0.000 0.000 0.213 482 G C 0.599 175.497 174.900 -0.004 0.000 1.406 482 G CA 0.447 45.541 45.100 -0.011 0.000 1.049 482 G HN 0.710 nan 8.290 nan 0.000 0.573 483 D N -0.964 119.435 120.400 -0.003 0.000 2.289 483 D HA -0.046 4.593 4.640 -0.000 0.000 0.207 483 D C 2.118 178.429 176.300 0.017 0.000 0.966 483 D CA 0.925 54.932 54.000 0.012 0.000 0.868 483 D CB -0.393 40.416 40.800 0.016 0.000 0.943 483 D HN 0.186 nan 8.370 nan 0.000 0.514 484 S N 1.313 117.016 115.700 0.004 0.000 2.420 484 S HA -0.073 4.397 4.470 -0.000 0.000 0.237 484 S C -0.795 173.816 174.600 0.019 0.000 1.023 484 S CA 1.352 59.558 58.200 0.010 0.000 0.991 484 S CB -0.781 62.417 63.200 -0.003 0.000 0.792 484 S HN 0.490 nan 8.310 nan 0.000 0.488 485 P HA 0.319 nan 4.420 nan 0.000 0.275 485 P C -0.369 176.947 177.300 0.026 0.000 1.310 485 P CA 0.126 63.236 63.100 0.018 0.000 0.904 485 P CB 0.223 31.928 31.700 0.008 0.000 1.381 486 I N 2.161 122.751 120.570 0.033 0.000 2.304 486 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 486 I C 0.951 177.108 176.117 0.067 0.000 1.018 486 I CA -1.479 59.844 61.300 0.038 0.000 1.260 486 I CB 0.612 38.630 38.000 0.030 0.000 1.390 486 I HN -0.149 nan 8.210 nan 0.000 0.475 487 I N 5.613 126.230 120.570 0.078 0.000 2.618 487 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 487 I C 1.464 177.666 176.117 0.142 0.000 1.146 487 I CA 0.816 62.202 61.300 0.144 0.000 1.425 487 I CB 0.069 38.156 38.000 0.146 0.000 1.383 487 I HN 0.933 nan 8.210 nan 0.000 0.562 488 G N 4.683 113.623 108.800 0.234 0.000 2.284 488 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.230 488 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.230 488 G C 0.764 175.717 174.900 0.089 0.000 1.021 488 G CA 0.709 45.844 45.100 0.059 0.000 0.619 488 G HN 0.823 nan 8.290 nan 0.000 0.510 489 A N 0.118 123.000 122.820 0.104 0.000 2.265 489 A HA 0.665 4.985 4.320 -0.000 0.000 0.226 489 A C 2.561 180.235 177.584 0.150 0.000 1.937 489 A CA 1.497 53.602 52.037 0.113 0.000 0.771 489 A CB -0.970 18.072 19.000 0.070 0.000 1.421 489 A HN 1.481 nan 8.150 nan 0.000 0.570 490 G N -1.273 107.592 108.800 0.107 0.000 2.471 490 G HA2 0.305 4.265 3.960 -0.000 0.000 0.219 490 G HA3 0.305 4.265 3.960 -0.000 0.000 0.219 490 G C 0.196 175.173 174.900 0.129 0.000 1.125 490 G CA 1.414 46.573 45.100 0.097 0.000 0.775 490 G HN 0.626 nan 8.290 nan 0.000 0.548 491 L N -1.669 119.648 121.223 0.157 0.000 2.513 491 L HA 0.788 5.128 4.340 -0.000 0.000 0.261 491 L C -2.194 174.833 176.870 0.261 0.000 0.945 491 L CA -1.268 53.673 54.840 0.168 0.000 0.848 491 L CB 2.199 44.318 42.059 0.100 0.000 1.334 491 L HN 0.008 nan 8.230 nan 0.000 0.407 492 F N 4.581 124.573 119.950 0.071 0.000 2.604 492 F HA 0.762 5.289 4.527 -0.001 0.000 0.316 492 F C -1.664 174.169 175.800 0.056 0.000 1.136 492 F CA -0.500 57.542 58.000 0.071 0.000 0.989 492 F CB 1.901 40.965 39.000 0.106 0.000 1.258 492 F HN 0.262 nan 8.300 nan 0.000 0.451 493 V N 4.836 124.292 119.914 -0.763 0.000 2.577 493 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 493 V C -1.439 174.280 176.094 -0.625 0.000 1.042 493 V CA -0.649 61.365 62.300 -0.477 0.000 0.872 493 V CB 1.828 33.498 31.823 -0.255 0.000 0.998 493 V HN 0.670 nan 8.190 nan 0.000 0.423 494 D N 3.442 123.659 120.400 -0.305 0.000 2.505 494 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 494 D C 0.590 176.848 176.300 -0.070 0.000 1.164 494 D CA -0.425 53.481 54.000 -0.158 0.000 0.870 494 D CB 1.765 42.584 40.800 0.031 0.000 1.160 494 D HN 0.426 nan 8.370 nan 0.000 0.549 495 N N 2.385 121.047 118.700 -0.064 0.000 2.348 495 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 495 N C 0.973 176.476 175.510 -0.013 0.000 1.019 495 N CA 1.042 54.071 53.050 -0.035 0.000 0.880 495 N CB 0.263 38.731 38.487 -0.032 0.000 0.965 495 N HN 0.536 nan 8.380 nan 0.000 0.437 496 E N -1.284 118.914 120.200 -0.003 0.000 2.478 496 E HA 0.105 4.454 4.350 -0.000 0.000 0.194 496 E C 0.934 177.541 176.600 0.011 0.000 1.045 496 E CA 0.281 56.685 56.400 0.006 0.000 0.868 496 E CB 0.543 30.251 29.700 0.013 0.000 0.885 496 E HN 0.466 nan 8.360 nan 0.000 0.505 497 I N -1.598 118.980 120.570 0.014 0.000 3.814 497 I HA 0.287 4.457 4.170 -0.000 0.000 0.264 497 I C 1.013 177.141 176.117 0.018 0.000 1.145 497 I CA 0.097 61.408 61.300 0.019 0.000 1.375 497 I CB 1.215 39.236 38.000 0.035 0.000 1.638 497 I HN 0.041 nan 8.210 nan 0.000 0.432 498 G N 0.645 109.457 108.800 0.020 0.000 2.323 498 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 498 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 498 G C -2.158 172.755 174.900 0.021 0.000 1.278 498 G CA 0.099 45.212 45.100 0.022 0.000 0.860 498 G HN 0.409 nan 8.290 nan 0.000 0.504 499 A N -1.417 121.424 122.820 0.034 0.000 2.556 499 A HA 1.122 5.441 4.320 -0.000 0.000 0.294 499 A C -0.289 177.340 177.584 0.075 0.000 1.091 499 A CA 0.350 52.410 52.037 0.038 0.000 0.704 499 A CB 1.527 20.532 19.000 0.008 0.000 1.300 499 A HN 2.574 nan 8.150 nan 0.000 0.406 500 A N -0.043 122.844 122.820 0.112 0.000 2.572 500 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 500 A C -0.579 177.107 177.584 0.171 0.000 1.072 500 A CA -0.024 52.095 52.037 0.137 0.000 0.691 500 A CB 1.637 20.713 19.000 0.127 0.000 1.291 500 A HN 1.719 nan 8.150 nan 0.000 0.404 501 T N -0.296 114.370 114.554 0.188 0.000 2.916 501 T HA 0.729 5.078 4.350 -0.000 0.000 0.305 501 T C -0.404 174.409 174.700 0.189 0.000 1.119 501 T CA 0.408 62.610 62.100 0.170 0.000 1.008 501 T CB 1.357 70.292 68.868 0.112 0.000 1.129 501 T HN 1.936 nan 8.240 nan 0.000 0.480 502 A N 1.929 124.816 122.820 0.111 0.000 2.288 502 A HA 0.941 5.261 4.320 -0.000 0.000 0.328 502 A C 0.111 177.570 177.584 -0.208 0.000 1.123 502 A CA -0.563 51.401 52.037 -0.122 0.000 0.861 502 A CB 1.544 20.435 19.000 -0.182 0.000 1.272 502 A HN 0.989 nan 8.150 nan 0.000 0.490 503 T N -1.811 112.493 114.554 -0.418 0.000 2.894 503 T HA 0.704 5.054 4.350 -0.000 0.000 0.309 503 T C 0.049 174.513 174.700 -0.393 0.000 1.208 503 T CA 1.006 62.886 62.100 -0.367 0.000 1.016 503 T CB 1.069 69.643 68.868 -0.491 0.000 1.192 503 T HN 2.778 nan 8.240 nan 0.000 0.491 504 G N 2.315 110.946 108.800 -0.283 0.000 2.378 504 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.198 504 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.198 504 G C -1.104 173.638 174.900 -0.262 0.000 1.223 504 G CA -0.386 44.556 45.100 -0.262 0.000 1.088 504 G HN 1.133 nan 8.290 nan 0.000 0.530 505 H N 1.547 120.549 119.070 -0.113 0.000 3.215 505 H HA 0.387 4.943 4.556 -0.000 0.000 0.253 505 H C 1.757 177.043 175.328 -0.070 0.000 1.102 505 H CA 1.137 57.140 56.048 -0.075 0.000 1.482 505 H CB 0.806 30.534 29.762 -0.057 0.000 1.542 505 H HN 0.951 nan 8.280 nan 0.000 0.498 506 G N 3.013 111.803 108.800 -0.016 0.000 2.469 506 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 506 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 506 G C 1.546 176.456 174.900 0.017 0.000 1.136 506 G CA 0.697 45.789 45.100 -0.013 0.000 0.759 506 G HN 0.500 nan 8.290 nan 0.000 0.562 507 E N 0.506 120.728 120.200 0.037 0.000 2.097 507 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 507 E C 2.563 179.184 176.600 0.035 0.000 1.000 507 E CA 1.233 57.654 56.400 0.034 0.000 0.804 507 E CB -0.050 29.674 29.700 0.039 0.000 0.740 507 E HN 0.382 nan 8.360 nan 0.000 0.454 508 E N -0.195 120.031 120.200 0.043 0.000 2.152 508 E HA -0.063 4.286 4.350 -0.000 0.000 0.192 508 E C 2.203 178.835 176.600 0.053 0.000 0.983 508 E CA 0.514 56.938 56.400 0.040 0.000 0.818 508 E CB -0.186 29.534 29.700 0.034 0.000 0.758 508 E HN 0.163 nan 8.360 nan 0.000 0.467 509 V N 1.568 121.507 119.914 0.042 0.000 2.379 509 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 509 V C 2.385 178.529 176.094 0.083 0.000 1.044 509 V CA 1.119 63.466 62.300 0.078 0.000 1.036 509 V CB -0.390 31.450 31.823 0.028 0.000 0.664 509 V HN 0.176 nan 8.190 nan 0.000 0.453 510 I N -0.198 120.403 120.570 0.050 0.000 2.179 510 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 510 I C 2.762 178.901 176.117 0.036 0.000 1.088 510 I CA 1.777 63.100 61.300 0.038 0.000 1.357 510 I CB -0.456 37.559 38.000 0.023 0.000 1.051 510 I HN 0.219 nan 8.210 nan 0.000 0.409 511 R N 0.669 121.190 120.500 0.035 0.000 2.117 511 R HA -0.201 4.138 4.340 -0.000 0.000 0.243 511 R C 1.916 178.236 176.300 0.034 0.000 1.143 511 R CA 2.144 58.262 56.100 0.029 0.000 0.968 511 R CB -0.202 30.115 30.300 0.028 0.000 0.863 511 R HN 0.500 nan 8.270 nan 0.000 0.444 512 T N -3.041 111.546 114.554 0.056 0.000 3.092 512 T HA 0.165 4.515 4.350 -0.000 0.000 0.258 512 T C 0.551 175.284 174.700 0.054 0.000 1.031 512 T CA 0.207 62.340 62.100 0.056 0.000 0.925 512 T CB 0.469 69.387 68.868 0.083 0.000 1.036 512 T HN 0.013 nan 8.240 nan 0.000 0.544 513 V N 1.093 121.041 119.914 0.056 0.000 5.479 513 V HA -0.271 3.849 4.120 -0.000 0.000 0.289 513 V C 2.052 178.185 176.094 0.066 0.000 0.595 513 V CA 0.489 62.816 62.300 0.045 0.000 0.649 513 V CB -2.803 29.024 31.823 0.007 0.000 0.390 513 V HN 0.703 nan 8.190 nan 0.000 0.974 514 G N 1.892 110.779 108.800 0.144 0.000 2.599 514 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 514 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 514 G C 1.518 176.400 174.900 -0.029 0.000 1.193 514 G CA 2.005 47.210 45.100 0.175 0.000 0.778 514 G HN 1.056 nan 8.290 nan 0.000 0.589 515 T N -2.601 112.051 114.554 0.163 0.000 2.867 515 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 515 T C 1.998 176.723 174.700 0.042 0.000 1.057 515 T CA 1.633 63.801 62.100 0.113 0.000 1.136 515 T CB -0.565 68.462 68.868 0.266 0.000 0.874 515 T HN 0.530 nan 8.240 nan 0.000 0.466 516 H N 0.463 119.436 119.070 -0.162 0.000 2.387 516 H HA -0.002 4.553 4.556 -0.001 0.000 0.299 516 H C 2.237 177.398 175.328 -0.278 0.000 1.090 516 H CA 1.424 57.201 56.048 -0.451 0.000 1.332 516 H CB -0.121 29.308 29.762 -0.554 0.000 1.386 516 H HN 0.326 nan 8.280 nan 0.000 0.516 517 L N 0.818 121.911 121.223 -0.216 0.000 2.017 517 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 517 L C 2.498 179.200 176.870 -0.280 0.000 1.073 517 L CA 1.179 55.866 54.840 -0.256 0.000 0.745 517 L CB -0.830 41.110 42.059 -0.198 0.000 0.894 517 L HN 0.077 nan 8.230 nan 0.000 0.432 518 V N -1.130 118.597 119.914 -0.312 0.000 2.287 518 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 518 V C 2.495 178.496 176.094 -0.156 0.000 1.053 518 V CA 1.735 63.865 62.300 -0.283 0.000 1.027 518 V CB -0.511 31.108 31.823 -0.340 0.000 0.646 518 V HN 0.356 nan 8.190 nan 0.000 0.447 519 V N -0.175 119.681 119.914 -0.097 0.000 2.427 519 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 519 V C 2.529 178.567 176.094 -0.093 0.000 1.051 519 V CA 2.017 64.309 62.300 -0.013 0.000 1.048 519 V CB -0.547 31.405 31.823 0.215 0.000 0.666 519 V HN 0.580 nan 8.190 nan 0.000 0.456 520 E N 0.482 120.543 120.200 -0.232 0.000 2.150 520 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 520 E C 1.995 178.506 176.600 -0.147 0.000 0.985 520 E CA 1.271 57.534 56.400 -0.228 0.000 0.814 520 E CB -0.363 29.120 29.700 -0.361 0.000 0.752 520 E HN 0.568 nan 8.360 nan 0.000 0.466 521 L N -0.437 120.696 121.223 -0.149 0.000 2.093 521 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 521 L C 2.584 179.402 176.870 -0.086 0.000 1.085 521 L CA 1.153 55.922 54.840 -0.117 0.000 0.755 521 L CB -0.359 41.620 42.059 -0.133 0.000 0.904 521 L HN 0.239 nan 8.230 nan 0.000 0.435 522 M N -0.588 118.967 119.600 -0.075 0.000 2.229 522 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 522 M C 1.965 178.243 176.300 -0.037 0.000 1.063 522 M CA 1.431 56.703 55.300 -0.047 0.000 1.114 522 M CB -0.491 32.093 32.600 -0.027 0.000 1.387 522 M HN 0.253 nan 8.290 nan 0.000 0.420 523 N N 0.667 119.342 118.700 -0.042 0.000 2.223 523 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 523 N C 1.325 176.814 175.510 -0.036 0.000 1.016 523 N CA 1.376 54.408 53.050 -0.031 0.000 0.863 523 N CB 0.017 38.483 38.487 -0.035 0.000 0.983 523 N HN 0.416 nan 8.380 nan 0.000 0.429 524 Q N -1.692 118.079 119.800 -0.049 0.000 2.444 524 Q HA 0.247 4.587 4.340 -0.000 0.000 0.206 524 Q C 0.628 176.604 176.000 -0.040 0.000 0.948 524 Q CA 0.515 56.291 55.803 -0.046 0.000 0.946 524 Q CB 0.515 29.219 28.738 -0.057 0.000 1.027 524 Q HN 0.498 nan 8.270 nan 0.000 0.513 525 G N 0.518 109.295 108.800 -0.038 0.000 2.260 525 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.179 525 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.179 525 G C -0.031 174.846 174.900 -0.038 0.000 1.002 525 G CA -0.718 44.362 45.100 -0.034 0.000 0.677 525 G HN 0.080 nan 8.290 nan 0.000 0.486 526 R N 1.823 122.294 120.500 -0.048 0.000 2.582 526 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 526 R C 1.267 177.540 176.300 -0.045 0.000 1.078 526 R CA 0.668 56.736 56.100 -0.053 0.000 1.127 526 R CB 0.463 30.721 30.300 -0.070 0.000 1.038 526 R HN 0.392 nan 8.270 nan 0.000 0.500 527 T N -0.474 114.053 114.554 -0.045 0.000 2.828 527 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 527 T C -1.737 172.940 174.700 -0.038 0.000 1.019 527 T CA -1.577 60.500 62.100 -0.039 0.000 1.031 527 T CB 0.970 69.812 68.868 -0.043 0.000 1.001 527 T HN 0.281 nan 8.240 nan 0.000 0.531 528 P HA -0.183 nan 4.420 nan 0.000 0.216 528 P C 1.805 179.097 177.300 -0.013 0.000 1.153 528 P CA 1.182 64.276 63.100 -0.009 0.000 0.858 528 P CB 0.041 31.753 31.700 0.021 0.000 0.789 529 Q N 0.326 120.115 119.800 -0.019 0.000 2.030 529 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 529 Q C 2.193 178.165 176.000 -0.047 0.000 0.986 529 Q CA 2.019 57.820 55.803 -0.003 0.000 0.843 529 Q CB -1.136 27.595 28.738 -0.011 0.000 0.904 529 Q HN 0.294 nan 8.270 nan 0.000 0.420 530 Q N -0.529 119.228 119.800 -0.071 0.000 2.124 530 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 530 Q C 2.052 177.974 176.000 -0.129 0.000 0.977 530 Q CA 1.341 57.077 55.803 -0.110 0.000 0.850 530 Q CB -0.301 28.385 28.738 -0.088 0.000 0.901 530 Q HN 0.512 nan 8.270 nan 0.000 0.429 531 A N 0.386 123.144 122.820 -0.104 0.000 1.898 531 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 531 A C 2.301 179.790 177.584 -0.158 0.000 1.181 531 A CA 1.188 53.150 52.037 -0.127 0.000 0.620 531 A CB -0.874 18.061 19.000 -0.108 0.000 0.819 531 A HN 0.487 nan 8.150 nan 0.000 0.442 532 C N -0.796 118.445 119.300 -0.097 0.000 2.429 532 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 532 C C 2.688 177.663 174.990 -0.024 0.000 1.262 532 C CA 1.319 60.324 59.018 -0.022 0.000 1.733 532 C CB -0.959 26.877 27.740 0.160 0.000 2.010 532 C HN 0.724 nan 8.230 nan 0.000 0.483 533 K N 1.004 121.272 120.400 -0.220 0.000 2.026 533 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 533 K C 1.979 178.385 176.600 -0.323 0.000 1.048 533 K CA 1.507 57.414 56.287 -0.633 0.000 0.929 533 K CB -0.184 31.801 32.500 -0.857 0.000 0.713 533 K HN 0.541 nan 8.250 nan 0.000 0.439 534 E N -0.013 120.053 120.200 -0.224 0.000 2.110 534 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 534 E C 1.977 178.511 176.600 -0.111 0.000 0.988 534 E CA 0.982 57.293 56.400 -0.149 0.000 0.804 534 E CB -0.109 29.511 29.700 -0.133 0.000 0.745 534 E HN 0.425 nan 8.360 nan 0.000 0.458 535 A N 1.152 123.883 122.820 -0.149 0.000 1.877 535 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 535 A C 2.547 180.159 177.584 0.047 0.000 1.186 535 A CA 1.186 53.122 52.037 -0.169 0.000 0.620 535 A CB -0.752 17.930 19.000 -0.530 0.000 0.822 535 A HN 0.113 nan 8.150 nan 0.000 0.443 536 V N 0.270 120.293 119.914 0.181 0.000 2.332 536 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 536 V C 2.366 178.570 176.094 0.183 0.000 1.055 536 V CA 2.386 64.876 62.300 0.315 0.000 1.038 536 V CB -0.886 31.218 31.823 0.468 0.000 0.651 536 V HN 0.655 nan 8.190 nan 0.000 0.450 537 E N -0.577 119.680 120.200 0.095 0.000 2.204 537 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 537 E C 2.456 179.083 176.600 0.046 0.000 0.990 537 E CA 0.806 57.242 56.400 0.060 0.000 0.821 537 E CB -0.109 29.591 29.700 -0.000 0.000 0.750 537 E HN 0.543 nan 8.360 nan 0.000 0.477 538 R N 0.191 120.714 120.500 0.038 0.000 2.075 538 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 538 R C 2.366 178.698 176.300 0.053 0.000 1.114 538 R CA 0.748 56.865 56.100 0.028 0.000 0.972 538 R CB -0.169 30.134 30.300 0.005 0.000 0.869 538 R HN 0.188 nan 8.270 nan 0.000 0.437 539 I N 0.626 121.251 120.570 0.092 0.000 2.286 539 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 539 I C 2.242 178.399 176.117 0.068 0.000 1.115 539 I CA 1.085 62.440 61.300 0.092 0.000 1.392 539 I CB -0.167 37.912 38.000 0.132 0.000 1.065 539 I HN -0.032 nan 8.210 nan 0.000 0.418 540 V N 0.877 120.837 119.914 0.077 0.000 2.261 540 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 540 V C 2.421 178.541 176.094 0.042 0.000 1.047 540 V CA 1.917 64.255 62.300 0.063 0.000 1.015 540 V CB -0.687 31.183 31.823 0.079 0.000 0.642 540 V HN 0.384 nan 8.190 nan 0.000 0.446 541 K N -0.318 120.104 120.400 0.036 0.000 2.063 541 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 541 K C 2.035 178.647 176.600 0.020 0.000 1.048 541 K CA 1.728 58.029 56.287 0.024 0.000 0.928 541 K CB -0.335 32.175 32.500 0.017 0.000 0.713 541 K HN 0.413 nan 8.250 nan 0.000 0.442 542 I N 0.516 121.100 120.570 0.023 0.000 2.252 542 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 542 I C 2.203 178.329 176.117 0.015 0.000 1.102 542 I CA 0.866 62.177 61.300 0.018 0.000 1.385 542 I CB -0.263 37.751 38.000 0.022 0.000 1.064 542 I HN -0.066 nan 8.210 nan 0.000 0.414 543 V N 1.221 121.146 119.914 0.018 0.000 2.324 543 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 543 V C 2.292 178.390 176.094 0.007 0.000 1.060 543 V CA 2.310 64.615 62.300 0.009 0.000 1.042 543 V CB -0.915 30.913 31.823 0.009 0.000 0.650 543 V HN 0.558 nan 8.190 nan 0.000 0.450 544 N N 0.022 118.729 118.700 0.012 0.000 2.106 544 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 544 N C 2.093 177.608 175.510 0.007 0.000 1.029 544 N CA 1.329 54.385 53.050 0.010 0.000 0.848 544 N CB -0.005 38.491 38.487 0.014 0.000 1.007 544 N HN 0.410 nan 8.380 nan 0.000 0.423 545 R N 0.403 120.908 120.500 0.008 0.000 2.152 545 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 545 R C 1.688 177.991 176.300 0.004 0.000 1.117 545 R CA 1.065 57.168 56.100 0.006 0.000 0.981 545 R CB 0.010 30.314 30.300 0.006 0.000 0.870 545 R HN 0.225 nan 8.270 nan 0.000 0.451 546 R N -0.373 120.129 120.500 0.003 0.000 2.320 546 R HA 0.094 4.433 4.340 -0.000 0.000 0.211 546 R C 0.597 176.896 176.300 -0.001 0.000 0.931 546 R CA 0.493 56.594 56.100 0.001 0.000 1.071 546 R CB 0.576 30.876 30.300 0.000 0.000 1.025 546 R HN 0.309 nan 8.270 nan 0.000 0.495 547 G N 2.112 110.912 108.800 0.000 0.000 2.249 547 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.273 547 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.273 547 G C -0.137 174.760 174.900 -0.004 0.000 1.036 547 G CA 0.380 45.479 45.100 -0.001 0.000 0.824 547 G HN 0.091 nan 8.290 nan 0.000 0.504 548 K N -0.260 120.136 120.400 -0.007 0.000 2.168 548 K HA 0.440 4.760 4.320 -0.000 0.000 0.239 548 K C -0.039 176.553 176.600 -0.014 0.000 0.999 548 K CA -1.158 55.120 56.287 -0.015 0.000 0.900 548 K CB 0.796 33.282 32.500 -0.023 0.000 1.111 548 K HN 0.168 nan 8.250 nan 0.000 0.452 549 N N 1.807 120.494 118.700 -0.021 0.000 2.424 549 N HA 0.058 4.798 4.740 -0.000 0.000 0.271 549 N C 0.698 176.192 175.510 -0.026 0.000 0.985 549 N CA -0.224 52.816 53.050 -0.017 0.000 0.921 549 N CB 0.997 39.474 38.487 -0.016 0.000 1.149 549 N HN 0.327 nan 8.380 nan 0.000 0.492 550 L N 4.457 125.672 121.223 -0.012 0.000 2.189 550 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 550 L C 1.985 178.841 176.870 -0.023 0.000 1.097 550 L CA 1.706 56.540 54.840 -0.010 0.000 0.764 550 L CB -0.359 41.711 42.059 0.017 0.000 0.900 550 L HN 0.559 nan 8.230 nan 0.000 0.436 551 K N -0.399 119.988 120.400 -0.021 0.000 2.283 551 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 551 K C 1.480 178.051 176.600 -0.048 0.000 1.048 551 K CA 1.223 57.495 56.287 -0.025 0.000 0.948 551 K CB -0.153 32.338 32.500 -0.016 0.000 0.742 551 K HN 0.406 nan 8.250 nan 0.000 0.458 552 D N -0.219 120.136 120.400 -0.075 0.000 2.347 552 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 552 D C 0.082 176.216 176.300 -0.276 0.000 0.985 552 D CA 0.443 54.366 54.000 -0.127 0.000 0.879 552 D CB 0.342 41.074 40.800 -0.113 0.000 0.919 552 D HN 0.098 nan 8.370 nan 0.000 0.526 553 I N 0.962 121.395 120.570 -0.228 0.000 2.493 553 I HA 0.286 4.456 4.170 -0.000 0.000 0.298 553 I C 0.124 176.198 176.117 -0.072 0.000 0.998 553 I CA -0.599 60.519 61.300 -0.303 0.000 1.137 553 I CB 1.797 39.693 38.000 -0.173 0.000 1.310 553 I HN -0.254 nan 8.210 nan 0.000 0.445 554 Q N 4.408 124.295 119.800 0.144 0.000 2.274 554 Q HA 0.610 4.950 4.340 -0.000 0.000 0.268 554 Q C -1.624 174.407 176.000 0.052 0.000 1.015 554 Q CA -0.452 55.427 55.803 0.127 0.000 0.775 554 Q CB 2.966 31.781 28.738 0.129 0.000 1.256 554 Q HN 0.463 nan 8.270 nan 0.000 0.442 555 V N 1.351 121.203 119.914 -0.104 0.000 2.733 555 V HA 0.861 4.980 4.120 -0.000 0.000 0.306 555 V C -0.098 175.735 176.094 -0.434 0.000 1.084 555 V CA -0.711 61.420 62.300 -0.280 0.000 0.905 555 V CB 2.281 33.964 31.823 -0.232 0.000 1.010 555 V HN 0.761 nan 8.190 nan 0.000 0.424 556 G N 2.704 111.075 108.800 -0.715 0.000 2.571 556 G HA2 0.816 4.775 3.960 -0.000 0.000 0.304 556 G HA3 0.816 4.775 3.960 -0.000 0.000 0.304 556 G C -1.728 172.701 174.900 -0.786 0.000 1.314 556 G CA -0.472 44.158 45.100 -0.784 0.000 0.975 556 G HN 0.385 nan 8.290 nan 0.000 0.485 557 F N 0.429 120.322 119.950 -0.094 0.000 2.576 557 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 557 F C 0.363 176.182 175.800 0.031 0.000 1.078 557 F CA -0.951 57.042 58.000 -0.012 0.000 0.921 557 F CB 2.573 41.587 39.000 0.023 0.000 1.232 557 F HN 0.506 nan 8.300 nan 0.000 0.459 558 I N 0.491 121.189 120.570 0.212 0.000 2.730 558 I HA 1.016 5.186 4.170 -0.000 0.000 0.298 558 I C -1.175 174.988 176.117 0.077 0.000 1.089 558 I CA -0.857 60.466 61.300 0.038 0.000 1.041 558 I CB 2.050 40.019 38.000 -0.053 0.000 1.235 558 I HN 0.643 nan 8.210 nan 0.000 0.423 559 A N 4.785 127.629 122.820 0.040 0.000 2.566 559 A HA 0.928 5.248 4.320 -0.000 0.000 0.292 559 A C -1.862 175.773 177.584 0.085 0.000 1.112 559 A CA -0.621 51.454 52.037 0.064 0.000 0.707 559 A CB 2.163 21.192 19.000 0.047 0.000 1.302 559 A HN 0.798 nan 8.150 nan 0.000 0.409 560 L N 1.379 122.650 121.223 0.080 0.000 2.482 560 L HA 0.638 4.977 4.340 -0.000 0.000 0.263 560 L C -0.833 176.077 176.870 0.066 0.000 0.957 560 L CA -0.325 54.575 54.840 0.100 0.000 0.836 560 L CB 2.166 44.276 42.059 0.086 0.000 1.324 560 L HN 1.003 nan 8.230 nan 0.000 0.406 561 N N 2.253 120.991 118.700 0.064 0.000 2.671 561 N HA 0.400 5.140 4.740 -0.000 0.000 0.303 561 N C 0.152 175.684 175.510 0.037 0.000 1.277 561 N CA -0.633 52.440 53.050 0.039 0.000 0.933 561 N CB 0.545 39.047 38.487 0.025 0.000 1.190 561 N HN 0.365 nan 8.380 nan 0.000 0.600 562 K N 0.040 120.455 120.400 0.024 0.000 2.280 562 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 562 K C 0.576 177.191 176.600 0.025 0.000 1.047 562 K CA 0.927 57.226 56.287 0.020 0.000 0.942 562 K CB -0.172 32.335 32.500 0.012 0.000 0.739 562 K HN 0.595 nan 8.250 nan 0.000 0.457 563 K N -0.554 119.864 120.400 0.029 0.000 2.444 563 K HA 0.043 4.362 4.320 -0.000 0.000 0.193 563 K C 0.916 177.547 176.600 0.051 0.000 1.024 563 K CA 0.510 56.816 56.287 0.032 0.000 1.077 563 K CB 0.383 32.897 32.500 0.024 0.000 0.833 563 K HN 0.261 nan 8.250 nan 0.000 0.517 564 G N 1.805 110.644 108.800 0.066 0.000 2.179 564 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 564 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 564 G C -0.265 174.732 174.900 0.161 0.000 0.977 564 G CA 0.007 45.168 45.100 0.103 0.000 0.641 564 G HN 0.405 nan 8.290 nan 0.000 0.533 565 E N -0.236 120.029 120.200 0.109 0.000 2.383 565 E HA 0.555 4.904 4.350 -0.000 0.000 0.264 565 E C 0.100 176.787 176.600 0.145 0.000 1.050 565 E CA -0.040 56.404 56.400 0.074 0.000 0.896 565 E CB 0.449 30.149 29.700 0.001 0.000 0.982 565 E HN 0.697 nan 8.360 nan 0.000 0.424 566 Y N -1.040 119.286 120.300 0.043 0.000 2.644 566 Y HA 0.831 5.381 4.550 -0.000 0.000 0.338 566 Y C -0.201 175.713 175.900 0.025 0.000 1.119 566 Y CA -1.021 57.097 58.100 0.031 0.000 1.060 566 Y CB 1.529 40.022 38.460 0.056 0.000 1.294 566 Y HN 0.549 nan 8.280 nan 0.000 0.472 567 G N -0.161 108.735 108.800 0.160 0.000 2.559 567 G HA2 0.800 4.760 3.960 -0.000 0.000 0.291 567 G HA3 0.800 4.760 3.960 -0.000 0.000 0.291 567 G C -2.139 172.748 174.900 -0.023 0.000 1.424 567 G CA -0.441 44.693 45.100 0.055 0.000 0.786 567 G HN 1.535 nan 8.290 nan 0.000 0.485 568 A N -1.066 121.780 122.820 0.044 0.000 2.601 568 A HA 0.890 5.209 4.320 -0.000 0.000 0.291 568 A C -2.105 175.688 177.584 0.349 0.000 1.075 568 A CA -0.579 51.512 52.037 0.090 0.000 0.671 568 A CB 1.583 20.461 19.000 -0.203 0.000 1.277 568 A HN 2.022 nan 8.150 nan 0.000 0.417 569 Y N -1.063 119.364 120.300 0.212 0.000 2.620 569 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 569 Y C -0.441 175.594 175.900 0.225 0.000 1.173 569 Y CA -0.186 58.050 58.100 0.226 0.000 1.076 569 Y CB 1.709 40.272 38.460 0.171 0.000 1.336 569 Y HN 1.641 nan 8.280 nan 0.000 0.459 570 C N 2.487 121.796 119.300 0.015 0.000 3.291 570 C HA 0.603 5.063 4.460 -0.000 0.000 0.316 570 C C 0.868 175.880 174.990 0.037 0.000 1.391 570 C CA -0.883 58.154 59.018 0.031 0.000 1.394 570 C CB 0.706 28.462 27.740 0.028 0.000 1.744 570 C HN 0.961 nan 8.230 nan 0.000 0.461 571 I N 0.704 121.304 120.570 0.049 0.000 2.233 571 I HA -0.072 4.097 4.170 -0.000 0.000 0.243 571 I C 1.199 177.368 176.117 0.087 0.000 1.093 571 I CA 1.481 62.835 61.300 0.090 0.000 1.380 571 I CB -0.173 37.857 38.000 0.050 0.000 1.067 571 I HN 0.700 nan 8.210 nan 0.000 0.413 572 Q N 0.212 120.017 119.800 0.008 0.000 2.399 572 Q HA 0.253 4.593 4.340 -0.000 0.000 0.276 572 Q C -1.001 174.844 176.000 -0.259 0.000 1.098 572 Q CA -0.968 54.769 55.803 -0.110 0.000 0.827 572 Q CB 2.039 30.721 28.738 -0.095 0.000 1.386 572 Q HN -0.014 nan 8.270 nan 0.000 0.443 573 D N -0.651 119.313 120.400 -0.727 0.000 2.346 573 D HA 0.192 4.832 4.640 -0.000 0.000 0.236 573 D C 0.990 177.130 176.300 -0.268 0.000 1.259 573 D CA 2.139 55.651 54.000 -0.813 0.000 0.898 573 D CB 0.535 40.715 40.800 -1.034 0.000 1.178 573 D HN 0.736 nan 8.370 nan 0.000 0.457 574 G N 0.281 109.000 108.800 -0.135 0.000 2.232 574 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 574 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 574 G C 0.217 175.158 174.900 0.068 0.000 0.996 574 G CA 0.119 45.198 45.100 -0.034 0.000 0.626 574 G HN 0.473 nan 8.290 nan 0.000 0.509 575 F N 2.738 122.668 119.950 -0.034 0.000 2.404 575 F HA 0.728 5.255 4.527 -0.000 0.000 0.339 575 F C 0.043 175.883 175.800 0.067 0.000 1.105 575 F CA -1.016 56.994 58.000 0.016 0.000 1.087 575 F CB 0.842 39.857 39.000 0.025 0.000 1.143 575 F HN 0.184 nan 8.300 nan 0.000 0.491 576 N N 4.543 122.803 118.700 -0.733 0.000 2.380 576 N HA 0.674 5.413 4.740 -0.000 0.000 0.290 576 N C -1.704 173.288 175.510 -0.864 0.000 1.236 576 N CA -0.765 51.913 53.050 -0.619 0.000 0.780 576 N CB 2.083 40.355 38.487 -0.358 0.000 1.438 576 N HN 0.500 nan 8.380 nan 0.000 0.491 577 F N -1.437 118.182 119.950 -0.552 0.000 2.629 577 F HA 0.919 5.446 4.527 -0.000 0.000 0.316 577 F C -1.250 174.446 175.800 -0.173 0.000 1.081 577 F CA -1.347 56.446 58.000 -0.345 0.000 0.954 577 F CB 1.096 39.990 39.000 -0.177 0.000 1.337 577 F HN 0.425 nan 8.300 nan 0.000 0.474 578 A N 1.664 124.457 122.820 -0.044 0.000 2.330 578 A HA 0.766 5.086 4.320 -0.000 0.000 0.327 578 A C -1.485 176.105 177.584 0.010 0.000 1.155 578 A CA -0.848 51.118 52.037 -0.117 0.000 0.803 578 A CB 1.522 20.487 19.000 -0.059 0.000 1.208 578 A HN 1.407 nan 8.150 nan 0.000 0.477 579 V N 3.628 123.487 119.914 -0.093 0.000 2.638 579 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 579 V C -1.602 174.455 176.094 -0.060 0.000 1.052 579 V CA -0.508 61.734 62.300 -0.097 0.000 0.885 579 V CB 1.750 33.391 31.823 -0.305 0.000 0.999 579 V HN 1.021 nan 8.190 nan 0.000 0.424 580 H N 5.395 124.405 119.070 -0.101 0.000 2.658 580 H HA 0.706 5.262 4.556 -0.000 0.000 0.337 580 H C -1.118 174.181 175.328 -0.049 0.000 1.009 580 H CA -0.310 55.702 56.048 -0.061 0.000 1.231 580 H CB 1.968 31.705 29.762 -0.041 0.000 1.508 580 H HN 0.997 nan 8.280 nan 0.000 0.517 581 D N 1.367 121.942 120.400 0.291 0.000 2.904 581 D HA 0.087 4.727 4.640 -0.000 0.000 0.290 581 D C 0.773 177.194 176.300 0.202 0.000 1.180 581 D CA -0.549 53.554 54.000 0.173 0.000 1.065 581 D CB 0.639 41.506 40.800 0.112 0.000 1.386 581 D HN 0.398 nan 8.370 nan 0.000 0.599 582 Q N -1.021 118.847 119.800 0.115 0.000 2.291 582 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 582 Q C 1.101 177.152 176.000 0.086 0.000 0.976 582 Q CA 0.839 56.699 55.803 0.095 0.000 0.875 582 Q CB 0.079 28.853 28.738 0.060 0.000 0.927 582 Q HN 0.228 nan 8.270 nan 0.000 0.450 583 K N -0.254 120.191 120.400 0.075 0.000 2.432 583 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 583 K C 0.812 177.417 176.600 0.007 0.000 1.038 583 K CA 0.808 57.121 56.287 0.043 0.000 0.986 583 K CB 0.607 33.133 32.500 0.043 0.000 0.782 583 K HN 0.279 nan 8.250 nan 0.000 0.485 584 G N 1.010 109.807 108.800 -0.005 0.000 2.331 584 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.402 584 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.402 584 G C -1.656 172.955 174.900 -0.482 0.000 1.275 584 G CA -0.949 44.038 45.100 -0.189 0.000 1.003 584 G HN 0.133 nan 8.290 nan 0.000 0.500 585 N N 0.541 118.843 118.700 -0.662 0.000 2.408 585 N HA 0.702 5.442 4.740 -0.000 0.000 0.280 585 N C 0.160 175.505 175.510 -0.275 0.000 1.002 585 N CA -0.607 52.084 53.050 -0.599 0.000 0.907 585 N CB 0.789 38.888 38.487 -0.647 0.000 1.161 585 N HN 0.835 nan 8.380 nan 0.000 0.488 586 R N 2.232 122.610 120.500 -0.204 0.000 2.740 586 R HA 0.508 4.848 4.340 -0.000 0.000 0.273 586 R C -1.664 174.503 176.300 -0.221 0.000 0.998 586 R CA -0.951 55.044 56.100 -0.175 0.000 0.900 586 R CB 0.814 31.033 30.300 -0.134 0.000 1.223 586 R HN 0.343 nan 8.270 nan 0.000 0.466 587 L N 1.739 122.828 121.223 -0.224 0.000 2.257 587 L HA 0.394 4.734 4.340 -0.000 0.000 0.290 587 L C -0.506 176.147 176.870 -0.362 0.000 1.044 587 L CA 0.235 54.895 54.840 -0.299 0.000 0.810 587 L CB 0.986 42.918 42.059 -0.213 0.000 1.193 587 L HN 0.663 nan 8.230 nan 0.000 0.425 588 E N 2.438 122.250 120.200 -0.646 0.000 2.244 588 E HA 0.532 4.881 4.350 -0.000 0.000 0.266 588 E C -0.960 175.326 176.600 -0.524 0.000 0.914 588 E CA -0.850 55.202 56.400 -0.581 0.000 0.794 588 E CB 1.818 31.154 29.700 -0.607 0.000 1.210 588 E HN 0.428 nan 8.360 nan 0.000 0.414 589 T N 3.538 117.995 114.554 -0.163 0.000 2.809 589 T HA 0.352 4.701 4.350 -0.000 0.000 0.296 589 T C -2.187 172.623 174.700 0.184 0.000 1.015 589 T CA -1.275 60.827 62.100 0.002 0.000 0.954 589 T CB 1.033 69.909 68.868 0.014 0.000 0.950 589 T HN 0.321 nan 8.240 nan 0.000 0.450 590 P HA 0.424 nan 4.420 nan 0.000 0.278 590 P C 0.435 177.846 177.300 0.185 0.000 1.266 590 P CA -0.406 62.895 63.100 0.334 0.000 0.807 590 P CB 0.669 32.630 31.700 0.434 0.000 1.094 591 G N -0.092 108.747 108.800 0.065 0.000 2.636 591 G HA2 0.482 4.442 3.960 -0.000 0.000 0.246 591 G HA3 0.482 4.442 3.960 -0.000 0.000 0.246 591 G C -0.765 173.687 174.900 -0.745 0.000 1.216 591 G CA -0.469 44.489 45.100 -0.237 0.000 0.854 591 G HN 0.531 nan 8.290 nan 0.000 0.572 592 F N -2.228 117.351 119.950 -0.618 0.000 2.613 592 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 592 F C 0.676 176.329 175.800 -0.244 0.000 1.085 592 F CA -0.979 56.667 58.000 -0.590 0.000 0.945 592 F CB 1.405 40.270 39.000 -0.224 0.000 1.298 592 F HN 0.575 nan 8.300 nan 0.000 0.455 593 A N 1.172 124.086 122.820 0.156 0.000 1.898 593 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 593 A C 0.841 178.569 177.584 0.240 0.000 1.183 593 A CA 0.729 52.921 52.037 0.258 0.000 0.622 593 A CB -0.376 18.806 19.000 0.303 0.000 0.824 593 A HN 0.661 nan 8.150 nan 0.000 0.444 594 L N 1.543 122.939 121.223 0.288 0.000 2.454 594 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 594 L C -0.116 176.949 176.870 0.326 0.000 1.139 594 L CA 0.127 55.100 54.840 0.222 0.000 0.911 594 L CB -0.966 41.166 42.059 0.122 0.000 1.262 594 L HN 0.207 nan 8.230 nan 0.000 0.453 595 K N 0.000 120.553 120.400 0.255 0.000 2.780 595 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 595 K CA 0.000 56.453 56.287 0.277 0.000 0.838 595 K CB 0.000 32.593 32.500 0.155 0.000 1.064 595 K HN 0.000 nan 8.250 nan 0.000 0.543