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 3h0x_1_A DATA FIRST_RESID 437 DATA SEQUENCE ADVNALTLGI ETTGGVMTPL IKRNTAIPTK KSQIFSTAVD NQPTVMIKVY DATA SEQUENCE EGERAMSKDN NLLGKFELTG IPPAPRGVPQ IEVTFALDAN GILKVSATDK DATA SEQUENCE GTGKSESITI TNDKGRLTQE EIDRMVEEAE KFASEDASIK AKVESRNKLE 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 437 A HA 0.000 nan 4.320 nan 0.000 0.244 437 A C 0.000 177.591 177.584 0.012 0.000 1.274 437 A CA 0.000 52.043 52.037 0.010 0.000 0.836 437 A CB 0.000 19.006 19.000 0.010 0.000 0.831 438 D N 2.135 122.543 120.400 0.012 0.000 2.339 438 D HA 0.420 5.037 4.640 -0.039 0.000 0.256 438 D C 0.354 176.664 176.300 0.017 0.000 1.214 438 D CA 0.857 54.865 54.000 0.014 0.000 0.877 438 D CB 1.775 42.582 40.800 0.013 0.000 1.111 438 D HN 0.817 nan 8.370 nan 0.000 0.478 439 V N 0.519 120.445 119.914 0.019 0.000 3.181 439 V HA 0.480 4.576 4.120 -0.039 0.000 0.308 439 V C -0.442 175.669 176.094 0.027 0.000 1.214 439 V CA -1.283 61.031 62.300 0.024 0.000 1.053 439 V CB 2.203 34.039 31.823 0.022 0.000 1.069 439 V HN 0.490 nan 8.190 nan 0.000 0.441 440 N N 1.594 120.314 118.700 0.034 0.000 2.470 440 N HA 0.307 5.024 4.740 -0.039 0.000 0.268 440 N C 0.950 176.482 175.510 0.037 0.000 1.136 440 N CA 0.289 53.363 53.050 0.040 0.000 0.961 440 N CB 1.677 40.197 38.487 0.055 0.000 1.067 440 N HN 1.173 nan 8.380 nan 0.000 0.468 441 A N 3.673 126.513 122.820 0.034 0.000 1.908 441 A HA -0.013 4.284 4.320 -0.039 0.000 0.218 441 A C 0.979 178.584 177.584 0.035 0.000 1.181 441 A CA 0.859 52.914 52.037 0.031 0.000 0.627 441 A CB -0.214 18.802 19.000 0.028 0.000 0.818 441 A HN 0.715 nan 8.150 nan 0.000 0.445 442 L N -1.365 119.884 121.223 0.043 0.000 2.370 442 L HA 0.338 4.655 4.340 -0.039 0.000 0.266 442 L C -0.361 176.545 176.870 0.060 0.000 1.002 442 L CA -0.956 53.914 54.840 0.049 0.000 0.818 442 L CB 2.169 44.258 42.059 0.051 0.000 1.325 442 L HN -0.060 nan 8.230 nan 0.000 0.418 443 T N 2.913 117.500 114.554 0.056 0.000 2.940 443 T HA 0.324 4.651 4.350 -0.039 0.000 0.309 443 T C -0.192 174.562 174.700 0.090 0.000 1.056 443 T CA 0.214 62.349 62.100 0.058 0.000 1.137 443 T CB 0.120 69.012 68.868 0.040 0.000 0.976 443 T HN 0.224 nan 8.240 nan 0.000 0.547 444 L N 2.418 123.704 121.223 0.105 0.000 2.356 444 L HA 0.755 5.071 4.340 -0.039 0.000 0.277 444 L C 0.621 177.540 176.870 0.083 0.000 0.996 444 L CA -0.499 54.462 54.840 0.201 0.000 0.822 444 L CB 1.945 44.199 42.059 0.324 0.000 1.256 444 L HN 0.864 nan 8.230 nan 0.000 0.413 445 G N 2.736 111.625 108.800 0.148 0.000 2.706 445 G HA2 0.699 4.636 3.960 -0.039 0.000 0.307 445 G HA3 0.699 4.636 3.960 -0.039 0.000 0.307 445 G C -1.564 173.445 174.900 0.183 0.000 1.307 445 G CA -0.566 44.506 45.100 -0.047 0.000 0.790 445 G HN 0.618 nan 8.290 nan 0.000 0.503 446 I N -2.487 118.120 120.570 0.061 0.000 3.002 446 I HA 0.764 4.911 4.170 -0.039 0.000 0.310 446 I C -0.548 175.600 176.117 0.051 0.000 1.087 446 I CA -1.006 60.355 61.300 0.101 0.000 1.017 446 I CB 2.592 40.550 38.000 -0.070 0.000 1.226 446 I HN 0.549 nan 8.210 nan 0.000 0.443 447 E N 2.680 122.938 120.200 0.095 0.000 2.259 447 E HA 0.339 4.665 4.350 -0.039 0.000 0.281 447 E C -0.682 175.888 176.600 -0.051 0.000 1.037 447 E CA -0.357 56.055 56.400 0.020 0.000 0.854 447 E CB 0.949 30.704 29.700 0.091 0.000 1.051 447 E HN 0.780 nan 8.360 nan 0.000 0.409 448 T N 0.710 115.242 114.554 -0.036 0.000 2.949 448 T HA 0.368 4.695 4.350 -0.039 0.000 0.287 448 T C 0.037 174.736 174.700 -0.002 0.000 1.034 448 T CA -0.942 61.152 62.100 -0.010 0.000 1.018 448 T CB 1.236 70.149 68.868 0.075 0.000 1.135 448 T HN 0.457 nan 8.240 nan 0.000 0.532 449 T N -0.497 114.066 114.554 0.015 0.000 2.934 449 T HA 0.443 4.769 4.350 -0.039 0.000 0.306 449 T C 1.496 176.196 174.700 0.000 0.000 1.042 449 T CA 0.083 62.186 62.100 0.006 0.000 1.145 449 T CB 0.057 68.933 68.868 0.013 0.000 0.982 449 T HN 1.820 nan 8.240 nan 0.000 0.544 450 G N 1.262 110.057 108.800 -0.009 0.000 2.211 450 G HA2 0.190 4.127 3.960 -0.039 0.000 0.201 450 G HA3 0.190 4.127 3.960 -0.039 0.000 0.201 450 G C 0.908 175.790 174.900 -0.030 0.000 0.997 450 G CA 0.172 45.263 45.100 -0.015 0.000 0.652 450 G HN 2.202 nan 8.290 nan 0.000 0.500 451 G N -1.267 107.509 108.800 -0.039 0.000 2.198 451 G HA2 0.043 3.979 3.960 -0.039 0.000 0.257 451 G HA3 0.043 3.979 3.960 -0.039 0.000 0.257 451 G C 0.291 175.131 174.900 -0.099 0.000 1.042 451 G CA 0.654 45.711 45.100 -0.071 0.000 0.791 451 G HN 1.595 nan 8.290 nan 0.000 0.502 452 V N 0.842 120.713 119.914 -0.071 0.000 2.509 452 V HA 0.627 4.723 4.120 -0.039 0.000 0.284 452 V C 0.792 176.839 176.094 -0.079 0.000 1.047 452 V CA -0.543 61.718 62.300 -0.065 0.000 0.952 452 V CB 1.655 33.463 31.823 -0.026 0.000 0.988 452 V HN 0.472 nan 8.190 nan 0.000 0.469 453 M N 4.840 124.383 119.600 -0.094 0.000 2.184 453 M HA 0.255 4.712 4.480 -0.039 0.000 0.351 453 M C 0.011 176.300 176.300 -0.020 0.000 1.395 453 M CA 0.733 55.987 55.300 -0.076 0.000 1.117 453 M CB 0.432 32.980 32.600 -0.087 0.000 1.708 453 M HN 0.669 nan 8.290 nan 0.000 0.468 454 T N 8.572 123.129 114.554 0.004 0.000 2.821 454 T HA 0.518 4.845 4.350 -0.039 0.000 0.307 454 T C -2.590 172.108 174.700 -0.003 0.000 1.034 454 T CA -1.133 60.990 62.100 0.038 0.000 0.953 454 T CB 0.665 69.617 68.868 0.140 0.000 0.968 454 T HN 0.454 nan 8.240 nan 0.000 0.462 455 P HA 0.230 nan 4.420 nan 0.000 0.276 455 P C 0.327 177.548 177.300 -0.131 0.000 1.230 455 P CA -0.469 62.591 63.100 -0.066 0.000 0.776 455 P CB 0.837 32.517 31.700 -0.033 0.000 0.888 456 L N 2.541 123.582 121.223 -0.303 0.000 2.362 456 L HA 0.294 4.610 4.340 -0.039 0.000 0.204 456 L C 0.874 177.623 176.870 -0.203 0.000 1.060 456 L CA 1.018 55.621 54.840 -0.395 0.000 0.827 456 L CB -0.102 41.293 42.059 -1.108 0.000 1.027 456 L HN 0.345 nan 8.230 nan 0.000 0.474 457 I N 0.594 121.083 120.570 -0.134 0.000 2.439 457 I HA 0.198 4.344 4.170 -0.039 0.000 0.283 457 I C -0.076 176.047 176.117 0.010 0.000 1.023 457 I CA -0.506 60.790 61.300 -0.007 0.000 1.100 457 I CB 1.716 39.765 38.000 0.081 0.000 1.238 457 I HN -0.057 nan 8.210 nan 0.000 0.445 458 K N 5.497 125.901 120.400 0.006 0.000 2.319 458 K HA 0.229 4.525 4.320 -0.039 0.000 0.265 458 K C 0.237 176.853 176.600 0.027 0.000 1.000 458 K CA -0.539 55.756 56.287 0.014 0.000 0.943 458 K CB 0.629 33.134 32.500 0.008 0.000 0.950 458 K HN 0.596 nan 8.250 nan 0.000 0.485 459 R N 1.354 121.871 120.500 0.029 0.000 2.734 459 R HA -0.056 4.260 4.340 -0.039 0.000 0.266 459 R C 0.043 176.359 176.300 0.027 0.000 1.044 459 R CA -0.177 55.942 56.100 0.032 0.000 1.128 459 R CB 0.004 30.323 30.300 0.031 0.000 1.010 459 R HN 0.773 nan 8.270 nan 0.000 0.461 460 N N -0.855 117.862 118.700 0.028 0.000 2.776 460 N HA -0.148 4.569 4.740 -0.039 0.000 0.250 460 N C -1.424 174.100 175.510 0.023 0.000 1.112 460 N CA 1.511 54.575 53.050 0.023 0.000 0.733 460 N CB -0.991 37.507 38.487 0.019 0.000 1.097 460 N HN 0.787 nan 8.380 nan 0.000 0.558 461 T N 0.375 114.945 114.554 0.027 0.000 2.856 461 T HA 0.638 4.965 4.350 -0.039 0.000 0.292 461 T C 0.619 175.336 174.700 0.027 0.000 0.980 461 T CA 0.113 62.229 62.100 0.026 0.000 1.091 461 T CB 1.304 70.190 68.868 0.031 0.000 0.936 461 T HN 0.439 nan 8.240 nan 0.000 0.503 462 A N 3.720 126.554 122.820 0.023 0.000 2.488 462 A HA 0.518 4.814 4.320 -0.039 0.000 0.249 462 A C 0.397 177.996 177.584 0.025 0.000 1.083 462 A CA -0.458 51.592 52.037 0.022 0.000 0.768 462 A CB -0.519 18.491 19.000 0.018 0.000 1.017 462 A HN 0.894 nan 8.150 nan 0.000 0.496 463 I N 0.649 121.233 120.570 0.024 0.000 2.562 463 I HA 0.702 4.849 4.170 -0.039 0.000 0.301 463 I C -2.392 173.738 176.117 0.021 0.000 1.003 463 I CA -2.644 58.672 61.300 0.026 0.000 1.127 463 I CB 1.994 40.011 38.000 0.028 0.000 1.304 463 I HN 0.391 nan 8.210 nan 0.000 0.446 464 P HA 0.310 nan 4.420 nan 0.000 0.274 464 P C -0.555 176.763 177.300 0.031 0.000 1.237 464 P CA -0.031 63.084 63.100 0.025 0.000 0.793 464 P CB 1.500 33.212 31.700 0.020 0.000 0.977 465 T N -0.696 113.882 114.554 0.040 0.000 2.840 465 T HA 0.509 4.836 4.350 -0.039 0.000 0.317 465 T C -1.876 172.862 174.700 0.062 0.000 1.401 465 T CA -0.764 61.364 62.100 0.047 0.000 1.028 465 T CB 1.330 70.228 68.868 0.049 0.000 1.317 465 T HN 0.561 nan 8.240 nan 0.000 0.495 466 K N 2.566 123.004 120.400 0.064 0.000 2.565 466 K HA 0.596 4.892 4.320 -0.039 0.000 0.249 466 K C -1.461 175.187 176.600 0.080 0.000 0.958 466 K CA -0.823 55.513 56.287 0.082 0.000 0.806 466 K CB 0.917 33.455 32.500 0.064 0.000 1.194 466 K HN 0.381 nan 8.250 nan 0.000 0.434 467 K N 1.791 122.256 120.400 0.108 0.000 2.422 467 K HA 0.496 4.792 4.320 -0.039 0.000 0.251 467 K C -1.201 175.461 176.600 0.102 0.000 0.933 467 K CA -0.924 55.408 56.287 0.076 0.000 0.798 467 K CB 2.208 34.731 32.500 0.039 0.000 1.238 467 K HN 0.583 nan 8.250 nan 0.000 0.428 468 S N 1.258 117.002 115.700 0.073 0.000 2.549 468 S HA 0.539 4.985 4.470 -0.039 0.000 0.280 468 S C -1.137 173.497 174.600 0.056 0.000 1.109 468 S CA -0.734 57.525 58.200 0.098 0.000 0.905 468 S CB 2.391 65.643 63.200 0.086 0.000 1.081 468 S HN 0.473 nan 8.310 nan 0.000 0.477 469 Q N 1.021 120.874 119.800 0.089 0.000 2.511 469 Q HA 0.531 4.848 4.340 -0.039 0.000 0.289 469 Q C -1.498 174.441 176.000 -0.102 0.000 1.021 469 Q CA -0.821 54.945 55.803 -0.061 0.000 0.785 469 Q CB 1.829 30.467 28.738 -0.166 0.000 1.472 469 Q HN 0.435 nan 8.270 nan 0.000 0.411 470 I N 1.802 122.169 120.570 -0.338 0.000 2.377 470 I HA 0.475 4.622 4.170 -0.039 0.000 0.293 470 I C -0.770 175.013 176.117 -0.557 0.000 0.987 470 I CA -0.148 61.009 61.300 -0.239 0.000 1.185 470 I CB 0.639 38.564 38.000 -0.125 0.000 1.341 470 I HN 0.540 nan 8.210 nan 0.000 0.455 471 F N 2.817 122.771 119.950 0.007 0.000 2.631 471 F HA 0.572 5.083 4.527 -0.027 0.000 0.328 471 F C 0.516 176.316 175.800 0.001 0.000 1.067 471 F CA -0.554 57.447 58.000 0.001 0.000 0.969 471 F CB 2.000 41.000 39.000 0.001 0.000 1.332 471 F HN 0.336 nan 8.300 nan 0.000 0.490 472 S N -0.958 114.853 115.700 0.185 0.000 2.811 472 S HA 0.641 5.088 4.470 -0.039 0.000 0.311 472 S C -0.753 173.902 174.600 0.093 0.000 1.152 472 S CA -0.538 57.723 58.200 0.102 0.000 0.864 472 S CB 1.306 64.537 63.200 0.053 0.000 1.226 472 S HN 0.755 nan 8.310 nan 0.000 0.541 473 T N -0.255 114.332 114.554 0.055 0.000 2.849 473 T HA 0.661 4.988 4.350 -0.039 0.000 0.284 473 T C 0.878 175.598 174.700 0.033 0.000 1.004 473 T CA -0.058 62.064 62.100 0.037 0.000 1.021 473 T CB 1.069 69.952 68.868 0.024 0.000 1.013 473 T HN 0.732 nan 8.240 nan 0.000 0.527 474 A N 0.804 123.638 122.820 0.023 0.000 2.140 474 A HA 0.538 4.834 4.320 -0.039 0.000 0.209 474 A C 1.001 178.593 177.584 0.013 0.000 1.181 474 A CA 0.507 52.555 52.037 0.019 0.000 0.824 474 A CB -0.205 18.804 19.000 0.015 0.000 0.879 474 A HN 1.301 nan 8.150 nan 0.000 0.480 475 V N -2.861 117.059 119.914 0.010 0.000 3.040 475 V HA 0.535 4.632 4.120 -0.039 0.000 0.312 475 V C -1.587 174.511 176.094 0.008 0.000 1.115 475 V CA -1.351 60.953 62.300 0.007 0.000 0.998 475 V CB 1.534 33.360 31.823 0.005 0.000 1.042 475 V HN 0.086 nan 8.190 nan 0.000 0.433 476 D N 2.721 123.125 120.400 0.007 0.000 2.424 476 D HA 0.229 4.845 4.640 -0.039 0.000 0.244 476 D C 0.591 176.894 176.300 0.006 0.000 1.134 476 D CA 0.925 54.929 54.000 0.007 0.000 0.881 476 D CB 0.309 41.112 40.800 0.005 0.000 1.191 476 D HN 0.792 nan 8.370 nan 0.000 0.445 477 N N 0.937 119.641 118.700 0.007 0.000 2.782 477 N HA -0.230 4.487 4.740 -0.039 0.000 0.251 477 N C -0.096 175.418 175.510 0.006 0.000 1.101 477 N CA 0.495 53.549 53.050 0.006 0.000 0.764 477 N CB -1.189 37.301 38.487 0.005 0.000 1.122 477 N HN 0.634 nan 8.380 nan 0.000 0.561 478 Q N 1.293 121.097 119.800 0.007 0.000 2.244 478 Q HA 0.061 4.377 4.340 -0.039 0.000 0.278 478 Q C -1.238 174.765 176.000 0.005 0.000 1.093 478 Q CA -1.016 54.790 55.803 0.005 0.000 0.916 478 Q CB 0.858 29.599 28.738 0.005 0.000 1.159 478 Q HN 0.136 nan 8.270 nan 0.000 0.384 479 P HA 0.001 nan 4.420 nan 0.000 0.234 479 P C -0.056 177.246 177.300 0.004 0.000 1.175 479 P CA 0.635 63.738 63.100 0.005 0.000 0.801 479 P CB 0.445 32.148 31.700 0.005 0.000 0.891 480 T N -2.146 112.407 114.554 -0.002 0.000 2.900 480 T HA 0.561 4.888 4.350 -0.039 0.000 0.303 480 T C -0.736 173.951 174.700 -0.022 0.000 1.142 480 T CA -0.814 61.281 62.100 -0.008 0.000 1.007 480 T CB 2.137 70.999 68.868 -0.009 0.000 1.156 480 T HN -0.079 nan 8.240 nan 0.000 0.490 481 V N 0.755 120.645 119.914 -0.040 0.000 2.555 481 V HA 0.860 4.957 4.120 -0.039 0.000 0.302 481 V C -0.261 175.755 176.094 -0.129 0.000 1.038 481 V CA -1.147 61.111 62.300 -0.069 0.000 0.887 481 V CB 1.348 33.135 31.823 -0.061 0.000 0.991 481 V HN 1.072 nan 8.190 nan 0.000 0.434 482 M N 6.361 125.880 119.600 -0.135 0.000 2.120 482 M HA 0.554 5.010 4.480 -0.039 0.000 0.354 482 M C -0.879 175.259 176.300 -0.270 0.000 1.287 482 M CA -0.545 54.648 55.300 -0.178 0.000 1.103 482 M CB 0.437 32.975 32.600 -0.104 0.000 1.623 482 M HN 0.612 nan 8.290 nan 0.000 0.471 483 I N 6.360 126.651 120.570 -0.465 0.000 2.307 483 I HA 0.311 4.458 4.170 -0.039 0.000 0.287 483 I C -0.310 175.589 176.117 -0.363 0.000 1.054 483 I CA -0.200 60.761 61.300 -0.566 0.000 1.218 483 I CB 0.019 37.311 38.000 -1.181 0.000 1.398 483 I HN 0.636 nan 8.210 nan 0.000 0.475 484 K N 5.368 125.672 120.400 -0.160 0.000 2.293 484 K HA 0.546 4.842 4.320 -0.039 0.000 0.267 484 K C -0.705 175.872 176.600 -0.038 0.000 1.010 484 K CA -0.641 55.589 56.287 -0.095 0.000 0.875 484 K CB 2.617 35.138 32.500 0.035 0.000 1.106 484 K HN 0.234 nan 8.250 nan 0.000 0.450 485 V N 4.716 124.561 119.914 -0.116 0.000 2.383 485 V HA 0.284 4.380 4.120 -0.039 0.000 0.275 485 V C -0.790 175.210 176.094 -0.156 0.000 1.036 485 V CA -0.623 61.685 62.300 0.014 0.000 0.889 485 V CB 0.044 31.864 31.823 -0.005 0.000 0.985 485 V HN 0.575 nan 8.190 nan 0.000 0.459 486 Y N 2.411 122.779 120.300 0.114 0.000 2.524 486 Y HA 0.584 5.134 4.550 0.000 0.000 0.344 486 Y C 0.201 176.156 175.900 0.091 0.000 1.012 486 Y CA -0.825 57.318 58.100 0.072 0.000 1.068 486 Y CB 2.032 40.516 38.460 0.039 0.000 1.249 486 Y HN 0.617 nan 8.280 nan 0.000 0.468 487 E N 1.273 121.610 120.200 0.229 0.000 2.224 487 E HA 0.661 4.987 4.350 -0.039 0.000 0.265 487 E C -0.600 176.079 176.600 0.132 0.000 0.878 487 E CA -0.481 56.012 56.400 0.156 0.000 0.759 487 E CB 1.537 31.298 29.700 0.102 0.000 1.164 487 E HN 0.887 nan 8.360 nan 0.000 0.414 488 G N 2.773 111.631 108.800 0.097 0.000 2.368 488 G HA2 -0.042 3.894 3.960 -0.039 0.000 0.302 488 G HA3 -0.042 3.894 3.960 -0.039 0.000 0.302 488 G C -0.468 174.458 174.900 0.043 0.000 1.329 488 G CA -0.605 44.533 45.100 0.063 0.000 0.935 488 G HN 0.438 nan 8.290 nan 0.000 0.590 489 E N -0.102 120.115 120.200 0.028 0.000 2.498 489 E HA 0.157 4.484 4.350 -0.039 0.000 0.203 489 E C 0.980 177.587 176.600 0.012 0.000 1.013 489 E CA -0.057 56.357 56.400 0.024 0.000 0.927 489 E CB 0.478 30.197 29.700 0.031 0.000 1.012 489 E HN 0.340 nan 8.360 nan 0.000 0.482 490 R N 0.204 120.699 120.500 -0.008 0.000 2.543 490 R HA 0.456 4.773 4.340 -0.039 0.000 0.268 490 R C 1.077 177.353 176.300 -0.040 0.000 1.067 490 R CA 0.087 56.171 56.100 -0.027 0.000 1.142 490 R CB 0.667 30.924 30.300 -0.071 0.000 1.110 490 R HN 0.010 nan 8.270 nan 0.000 0.549 491 A N 1.815 124.613 122.820 -0.036 0.000 1.970 491 A HA 0.043 4.340 4.320 -0.039 0.000 0.216 491 A C 0.625 178.166 177.584 -0.072 0.000 1.170 491 A CA 1.008 53.022 52.037 -0.038 0.000 0.645 491 A CB 0.071 19.060 19.000 -0.017 0.000 0.816 491 A HN 0.397 nan 8.150 nan 0.000 0.447 492 M N 0.222 119.762 119.600 -0.100 0.000 2.336 492 M HA 0.231 4.688 4.480 -0.039 0.000 0.342 492 M C 1.365 177.523 176.300 -0.236 0.000 1.128 492 M CA -0.018 55.199 55.300 -0.139 0.000 1.016 492 M CB 0.968 33.501 32.600 -0.111 0.000 1.665 492 M HN 0.390 nan 8.290 nan 0.000 0.445 493 S N 2.862 118.353 115.700 -0.349 0.000 2.399 493 S HA -0.189 4.257 4.470 -0.039 0.000 0.231 493 S C 1.408 175.567 174.600 -0.735 0.000 1.022 493 S CA 1.347 59.091 58.200 -0.761 0.000 0.983 493 S CB -0.538 62.079 63.200 -0.973 0.000 0.803 493 S HN 0.814 nan 8.310 nan 0.000 0.480 494 K N 1.286 121.466 120.400 -0.366 0.000 2.360 494 K HA -0.076 4.220 4.320 -0.039 0.000 0.201 494 K C 0.648 177.171 176.600 -0.128 0.000 1.046 494 K CA 1.556 57.733 56.287 -0.183 0.000 0.945 494 K CB -0.268 32.168 32.500 -0.105 0.000 0.750 494 K HN 0.304 nan 8.250 nan 0.000 0.464 495 D N 0.473 120.776 120.400 -0.162 0.000 2.349 495 D HA 0.080 4.696 4.640 -0.039 0.000 0.214 495 D C -0.107 176.143 176.300 -0.085 0.000 1.063 495 D CA 0.077 53.999 54.000 -0.130 0.000 0.847 495 D CB 0.218 40.916 40.800 -0.171 0.000 0.933 495 D HN 0.246 nan 8.370 nan 0.000 0.513 496 N N 0.623 119.280 118.700 -0.071 0.000 2.671 496 N HA 0.122 4.839 4.740 -0.039 0.000 0.303 496 N C -0.338 175.303 175.510 0.218 0.000 1.277 496 N CA -0.465 52.616 53.050 0.052 0.000 0.933 496 N CB 1.108 39.620 38.487 0.042 0.000 1.190 496 N HN -0.044 nan 8.380 nan 0.000 0.600 497 N N 0.936 119.788 118.700 0.253 0.000 2.425 497 N HA 0.171 4.888 4.740 -0.039 0.000 0.268 497 N C -1.080 174.505 175.510 0.127 0.000 0.991 497 N CA -0.481 52.674 53.050 0.176 0.000 0.931 497 N CB 0.916 39.453 38.487 0.085 0.000 1.130 497 N HN 0.257 nan 8.380 nan 0.000 0.493 498 L N 5.139 126.335 121.223 -0.045 0.000 2.369 498 L HA 0.168 4.485 4.340 -0.039 0.000 0.279 498 L C 0.573 177.303 176.870 -0.232 0.000 1.108 498 L CA 0.238 54.805 54.840 -0.455 0.000 0.852 498 L CB 0.577 42.394 42.059 -0.402 0.000 1.169 498 L HN 0.688 nan 8.230 nan 0.000 0.452 499 L N 4.623 125.709 121.223 -0.227 0.000 2.408 499 L HA 0.426 4.742 4.340 -0.039 0.000 0.215 499 L C 0.956 177.759 176.870 -0.112 0.000 1.081 499 L CA 0.375 55.143 54.840 -0.119 0.000 0.840 499 L CB -0.148 41.867 42.059 -0.073 0.000 1.002 499 L HN 0.790 nan 8.230 nan 0.000 0.468 500 G N 0.107 108.826 108.800 -0.135 0.000 2.667 500 G HA2 0.464 4.401 3.960 -0.039 0.000 0.294 500 G HA3 0.464 4.401 3.960 -0.039 0.000 0.294 500 G C -1.846 173.035 174.900 -0.032 0.000 1.467 500 G CA -0.398 44.668 45.100 -0.057 0.000 0.852 500 G HN -0.154 nan 8.290 nan 0.000 0.521 501 K N 0.400 120.839 120.400 0.066 0.000 2.565 501 K HA 0.678 4.974 4.320 -0.039 0.000 0.251 501 K C -1.519 175.208 176.600 0.211 0.000 0.956 501 K CA -0.922 55.401 56.287 0.061 0.000 0.809 501 K CB 1.485 33.972 32.500 -0.022 0.000 1.267 501 K HN 0.825 nan 8.250 nan 0.000 0.438 502 F N -0.149 119.764 119.950 -0.062 0.000 2.741 502 F HA 0.550 5.044 4.527 -0.055 0.000 0.313 502 F C -1.363 174.415 175.800 -0.035 0.000 1.153 502 F CA -1.033 56.939 58.000 -0.047 0.000 0.931 502 F CB 1.293 40.262 39.000 -0.051 0.000 1.335 502 F HN 0.340 nan 8.300 nan 0.000 0.460 503 E N 1.136 121.371 120.200 0.059 0.000 2.244 503 E HA 0.553 4.880 4.350 -0.039 0.000 0.266 503 E C -1.865 174.759 176.600 0.040 0.000 0.914 503 E CA -1.280 55.081 56.400 -0.066 0.000 0.794 503 E CB 2.941 32.631 29.700 -0.018 0.000 1.210 503 E HN 0.625 nan 8.360 nan 0.000 0.414 504 L N 2.461 123.668 121.223 -0.027 0.000 2.262 504 L HA 0.323 4.639 4.340 -0.039 0.000 0.288 504 L C -0.235 176.648 176.870 0.022 0.000 1.035 504 L CA 0.072 54.938 54.840 0.043 0.000 0.820 504 L CB 0.830 42.913 42.059 0.039 0.000 1.204 504 L HN 0.654 nan 8.230 nan 0.000 0.424 505 T N 0.809 115.384 114.554 0.035 0.000 2.910 505 T HA 0.664 4.991 4.350 -0.039 0.000 0.279 505 T C 0.807 175.521 174.700 0.023 0.000 0.989 505 T CA -0.257 61.857 62.100 0.023 0.000 0.968 505 T CB 1.318 70.201 68.868 0.024 0.000 1.135 505 T HN 1.393 nan 8.240 nan 0.000 0.562 506 G N 0.481 109.292 108.800 0.017 0.000 2.221 506 G HA2 -0.189 3.747 3.960 -0.039 0.000 0.265 506 G HA3 -0.189 3.747 3.960 -0.039 0.000 0.265 506 G C 0.026 174.937 174.900 0.018 0.000 1.041 506 G CA 0.038 45.148 45.100 0.017 0.000 0.807 506 G HN 0.927 nan 8.290 nan 0.000 0.502 507 I N 1.201 121.781 120.570 0.016 0.000 2.452 507 I HA 0.177 4.323 4.170 -0.039 0.000 0.287 507 I C -1.542 174.584 176.117 0.014 0.000 1.079 507 I CA -1.903 59.407 61.300 0.017 0.000 1.387 507 I CB 0.854 38.864 38.000 0.016 0.000 1.404 507 I HN -0.068 nan 8.210 nan 0.000 0.522 508 P HA 0.123 nan 4.420 nan 0.000 0.268 508 P C -2.413 174.893 177.300 0.011 0.000 1.205 508 P CA -0.976 62.132 63.100 0.012 0.000 0.771 508 P CB -0.239 31.468 31.700 0.012 0.000 0.858 509 P HA 0.156 nan 4.420 nan 0.000 0.258 509 P C -0.775 176.530 177.300 0.009 0.000 1.172 509 P CA 1.072 64.177 63.100 0.008 0.000 0.762 509 P CB -0.003 31.701 31.700 0.007 0.000 0.764 510 A N 4.730 127.556 122.820 0.009 0.000 2.608 510 A HA 0.657 4.953 4.320 -0.039 0.000 0.292 510 A C -2.994 174.595 177.584 0.009 0.000 1.066 510 A CA -1.672 50.370 52.037 0.009 0.000 0.676 510 A CB 0.586 19.593 19.000 0.011 0.000 1.277 510 A HN 0.206 nan 8.150 nan 0.000 0.413 511 P HA 0.165 nan 4.420 nan 0.000 0.266 511 P C -0.394 176.912 177.300 0.009 0.000 1.193 511 P CA 0.139 63.243 63.100 0.007 0.000 0.770 511 P CB 0.263 31.967 31.700 0.006 0.000 0.836 512 R N 2.214 122.720 120.500 0.009 0.000 2.583 512 R HA 0.273 4.589 4.340 -0.039 0.000 0.274 512 R C 1.047 177.355 176.300 0.013 0.000 0.998 512 R CA 0.346 56.454 56.100 0.012 0.000 1.081 512 R CB -1.038 29.269 30.300 0.011 0.000 0.940 512 R HN 0.762 nan 8.270 nan 0.000 0.413 513 G N 1.192 110.003 108.800 0.018 0.000 2.217 513 G HA2 -0.314 3.623 3.960 -0.039 0.000 0.246 513 G HA3 -0.314 3.623 3.960 -0.039 0.000 0.246 513 G C 0.584 175.492 174.900 0.013 0.000 0.990 513 G CA 0.177 45.286 45.100 0.016 0.000 0.627 513 G HN 0.448 nan 8.290 nan 0.000 0.522 514 V N 1.418 121.340 119.914 0.013 0.000 2.379 514 V HA 0.094 4.191 4.120 -0.039 0.000 0.243 514 V C -0.470 175.634 176.094 0.016 0.000 1.035 514 V CA 1.737 64.043 62.300 0.011 0.000 1.035 514 V CB -1.009 30.820 31.823 0.010 0.000 0.673 514 V HN 0.346 nan 8.190 nan 0.000 0.457 515 P HA 0.098 nan 4.420 nan 0.000 0.268 515 P C -0.524 176.797 177.300 0.034 0.000 1.208 515 P CA 0.518 63.635 63.100 0.027 0.000 0.777 515 P CB 0.191 31.910 31.700 0.031 0.000 0.875 516 Q N 2.247 122.069 119.800 0.036 0.000 2.347 516 Q HA 0.389 4.705 4.340 -0.039 0.000 0.265 516 Q C -0.842 175.194 176.000 0.060 0.000 1.024 516 Q CA -0.354 55.472 55.803 0.039 0.000 0.731 516 Q CB 1.422 30.172 28.738 0.021 0.000 1.245 516 Q HN 0.346 nan 8.270 nan 0.000 0.472 517 I N 1.627 122.255 120.570 0.096 0.000 2.355 517 I HA 0.287 4.434 4.170 -0.039 0.000 0.288 517 I C 0.431 176.658 176.117 0.182 0.000 0.999 517 I CA -0.666 60.710 61.300 0.127 0.000 1.163 517 I CB 1.430 39.511 38.000 0.134 0.000 1.316 517 I HN 0.509 nan 8.210 nan 0.000 0.454 518 E N 5.753 126.042 120.200 0.149 0.000 2.167 518 E HA 0.419 4.745 4.350 -0.039 0.000 0.284 518 E C -1.226 175.506 176.600 0.221 0.000 1.016 518 E CA -0.396 56.105 56.400 0.170 0.000 0.817 518 E CB 1.210 30.976 29.700 0.110 0.000 1.080 518 E HN 0.379 nan 8.360 nan 0.000 0.397 519 V N 4.601 124.709 119.914 0.324 0.000 2.394 519 V HA 0.306 4.402 4.120 -0.039 0.000 0.282 519 V C -0.075 176.217 176.094 0.330 0.000 1.031 519 V CA -0.477 62.016 62.300 0.321 0.000 0.881 519 V CB 1.776 33.773 31.823 0.290 0.000 0.982 519 V HN 0.735 nan 8.190 nan 0.000 0.451 520 T N 5.607 120.353 114.554 0.320 0.000 2.824 520 T HA 0.618 4.945 4.350 -0.039 0.000 0.282 520 T C -0.890 174.074 174.700 0.440 0.000 0.993 520 T CA -0.193 62.093 62.100 0.309 0.000 0.967 520 T CB 0.909 69.885 68.868 0.180 0.000 0.960 520 T HN 0.264 nan 8.240 nan 0.000 0.441 521 F N 2.281 122.278 119.950 0.078 0.000 2.426 521 F HA 0.668 5.168 4.527 -0.044 0.000 0.348 521 F C 0.333 176.160 175.800 0.044 0.000 1.124 521 F CA -1.501 56.536 58.000 0.062 0.000 1.008 521 F CB 1.244 40.282 39.000 0.063 0.000 1.139 521 F HN 0.634 nan 8.300 nan 0.000 0.452 522 A N 4.668 127.562 122.820 0.123 0.000 2.311 522 A HA 0.718 5.014 4.320 -0.039 0.000 0.306 522 A C -1.799 175.812 177.584 0.045 0.000 1.189 522 A CA -0.590 51.495 52.037 0.080 0.000 0.791 522 A CB 0.894 19.923 19.000 0.047 0.000 1.172 522 A HN 0.575 nan 8.150 nan 0.000 0.481 523 L N 3.702 124.961 121.223 0.060 0.000 2.319 523 L HA 0.555 4.871 4.340 -0.039 0.000 0.281 523 L C -0.345 176.542 176.870 0.030 0.000 1.005 523 L CA -0.510 54.357 54.840 0.044 0.000 0.828 523 L CB 1.151 43.251 42.059 0.069 0.000 1.227 523 L HN 0.836 nan 8.230 nan 0.000 0.415 524 D N 3.498 123.906 120.400 0.014 0.000 2.423 524 D HA 0.378 4.994 4.640 -0.039 0.000 0.255 524 D C 0.927 177.233 176.300 0.011 0.000 1.174 524 D CA 0.053 54.059 54.000 0.010 0.000 1.008 524 D CB 0.972 41.773 40.800 0.002 0.000 1.101 524 D HN 0.505 nan 8.370 nan 0.000 0.516 525 A N 0.206 123.031 122.820 0.009 0.000 2.067 525 A HA -0.153 4.144 4.320 -0.039 0.000 0.219 525 A C 1.429 179.016 177.584 0.006 0.000 1.158 525 A CA 0.832 52.874 52.037 0.009 0.000 0.661 525 A CB -0.669 18.335 19.000 0.007 0.000 0.801 525 A HN 0.565 nan 8.150 nan 0.000 0.452 526 N N -0.551 118.151 118.700 0.002 0.000 2.322 526 N HA 0.151 4.867 4.740 -0.039 0.000 0.194 526 N C 0.998 176.507 175.510 -0.003 0.000 1.126 526 N CA 0.901 53.950 53.050 -0.001 0.000 0.845 526 N CB 0.352 38.836 38.487 -0.005 0.000 0.976 526 N HN 0.592 nan 8.380 nan 0.000 0.475 527 G N 0.895 109.695 108.800 0.000 0.000 2.160 527 G HA2 -0.224 3.713 3.960 -0.039 0.000 0.244 527 G HA3 -0.224 3.713 3.960 -0.039 0.000 0.244 527 G C -0.265 174.630 174.900 -0.009 0.000 1.022 527 G CA -0.320 44.780 45.100 0.000 0.000 0.741 527 G HN 0.197 nan 8.290 nan 0.000 0.508 528 I N 0.608 121.169 120.570 -0.015 0.000 2.312 528 I HA 0.441 4.587 4.170 -0.039 0.000 0.290 528 I C 0.239 176.336 176.117 -0.033 0.000 1.008 528 I CA -1.388 59.895 61.300 -0.029 0.000 1.226 528 I CB 1.207 39.187 38.000 -0.032 0.000 1.371 528 I HN 0.143 nan 8.210 nan 0.000 0.468 529 L N 8.080 129.271 121.223 -0.053 0.000 2.264 529 L HA 0.396 4.712 4.340 -0.039 0.000 0.289 529 L C -0.032 176.761 176.870 -0.129 0.000 1.044 529 L CA -0.030 54.764 54.840 -0.078 0.000 0.807 529 L CB 0.616 42.620 42.059 -0.092 0.000 1.192 529 L HN 0.510 nan 8.230 nan 0.000 0.425 530 K N 4.486 124.815 120.400 -0.119 0.000 2.213 530 K HA 0.607 4.903 4.320 -0.039 0.000 0.270 530 K C -1.635 174.849 176.600 -0.193 0.000 1.002 530 K CA -0.652 55.549 56.287 -0.144 0.000 0.868 530 K CB 1.298 33.744 32.500 -0.090 0.000 1.093 530 K HN 0.541 nan 8.250 nan 0.000 0.454 531 V N 3.211 122.974 119.914 -0.251 0.000 2.409 531 V HA 0.320 4.416 4.120 -0.039 0.000 0.291 531 V C -0.730 175.327 176.094 -0.062 0.000 1.020 531 V CA -0.659 61.490 62.300 -0.251 0.000 0.848 531 V CB 1.711 33.286 31.823 -0.413 0.000 0.990 531 V HN 0.803 nan 8.190 nan 0.000 0.430 532 S N 3.082 118.827 115.700 0.076 0.000 2.536 532 S HA 0.892 5.339 4.470 -0.039 0.000 0.298 532 S C -0.264 174.482 174.600 0.243 0.000 1.083 532 S CA -0.549 57.730 58.200 0.131 0.000 0.995 532 S CB 1.969 65.211 63.200 0.069 0.000 1.058 532 S HN 1.048 nan 8.310 nan 0.000 0.488 533 A N 2.043 125.028 122.820 0.274 0.000 2.359 533 A HA 0.764 5.060 4.320 -0.039 0.000 0.303 533 A C -0.570 177.107 177.584 0.155 0.000 1.066 533 A CA -0.633 51.529 52.037 0.208 0.000 0.730 533 A CB 1.047 20.142 19.000 0.158 0.000 1.211 533 A HN 0.594 nan 8.150 nan 0.000 0.439 534 T N 1.744 116.372 114.554 0.124 0.000 2.841 534 T HA 0.334 4.661 4.350 -0.039 0.000 0.285 534 T C -1.118 173.629 174.700 0.079 0.000 0.991 534 T CA -0.358 61.797 62.100 0.092 0.000 0.966 534 T CB 1.353 70.270 68.868 0.081 0.000 0.962 534 T HN 0.674 nan 8.240 nan 0.000 0.438 535 D N 2.301 122.740 120.400 0.064 0.000 2.338 535 D HA 0.142 4.759 4.640 -0.039 0.000 0.255 535 D C 0.948 177.275 176.300 0.045 0.000 1.237 535 D CA -0.119 53.913 54.000 0.053 0.000 0.883 535 D CB 0.916 41.742 40.800 0.043 0.000 1.087 535 D HN 0.380 nan 8.370 nan 0.000 0.485 536 K N 2.111 122.538 120.400 0.045 0.000 2.283 536 K HA -0.018 4.278 4.320 -0.039 0.000 0.202 536 K C 1.753 178.369 176.600 0.027 0.000 1.048 536 K CA 0.730 57.038 56.287 0.036 0.000 0.948 536 K CB 0.231 32.751 32.500 0.034 0.000 0.742 536 K HN 0.502 nan 8.250 nan 0.000 0.458 537 G N 0.558 109.373 108.800 0.026 0.000 2.572 537 G HA2 -0.168 3.768 3.960 -0.039 0.000 0.216 537 G HA3 -0.168 3.768 3.960 -0.039 0.000 0.216 537 G C 1.372 176.284 174.900 0.020 0.000 1.133 537 G CA 1.259 46.371 45.100 0.021 0.000 0.791 537 G HN 0.407 nan 8.290 nan 0.000 0.538 538 T N -4.908 109.660 114.554 0.023 0.000 2.975 538 T HA 0.394 4.721 4.350 -0.039 0.000 0.261 538 T C 1.877 176.590 174.700 0.022 0.000 0.984 538 T CA 0.927 63.040 62.100 0.021 0.000 0.911 538 T CB 0.482 69.362 68.868 0.021 0.000 1.127 538 T HN 1.214 nan 8.240 nan 0.000 0.514 539 G N 1.512 110.327 108.800 0.026 0.000 2.184 539 G HA2 -0.282 3.655 3.960 -0.039 0.000 0.264 539 G HA3 -0.282 3.655 3.960 -0.039 0.000 0.264 539 G C 0.072 174.990 174.900 0.030 0.000 0.975 539 G CA 0.352 45.468 45.100 0.027 0.000 0.642 539 G HN 0.725 nan 8.290 nan 0.000 0.536 540 K N 0.834 121.254 120.400 0.032 0.000 2.382 540 K HA 0.644 4.940 4.320 -0.039 0.000 0.275 540 K C 0.289 176.918 176.600 0.047 0.000 1.009 540 K CA 0.685 56.993 56.287 0.035 0.000 0.970 540 K CB 1.074 33.593 32.500 0.033 0.000 0.934 540 K HN 0.233 nan 8.250 nan 0.000 0.479 541 S N 1.963 117.692 115.700 0.049 0.000 2.556 541 S HA 0.530 4.976 4.470 -0.039 0.000 0.271 541 S C -1.814 172.827 174.600 0.069 0.000 1.135 541 S CA -0.828 57.411 58.200 0.065 0.000 0.858 541 S CB 0.808 64.037 63.200 0.048 0.000 1.114 541 S HN 0.498 nan 8.310 nan 0.000 0.468 542 E N 0.979 121.245 120.200 0.111 0.000 2.367 542 E HA 0.657 4.983 4.350 -0.039 0.000 0.273 542 E C -1.291 175.309 176.600 -0.001 0.000 0.903 542 E CA -0.620 55.831 56.400 0.084 0.000 0.764 542 E CB 2.040 31.882 29.700 0.235 0.000 1.252 542 E HN 0.686 nan 8.360 nan 0.000 0.446 543 S N 0.420 115.958 115.700 -0.271 0.000 2.570 543 S HA 0.815 5.262 4.470 -0.039 0.000 0.270 543 S C -0.571 173.622 174.600 -0.679 0.000 1.149 543 S CA -0.901 57.029 58.200 -0.450 0.000 0.837 543 S CB 1.220 64.300 63.200 -0.199 0.000 1.124 543 S HN 0.521 nan 8.310 nan 0.000 0.465 544 I N -1.266 118.885 120.570 -0.698 0.000 2.934 544 I HA 0.842 4.989 4.170 -0.039 0.000 0.306 544 I C -1.233 174.703 176.117 -0.302 0.000 1.110 544 I CA -0.796 60.206 61.300 -0.497 0.000 1.019 544 I CB 2.295 39.969 38.000 -0.542 0.000 1.227 544 I HN 0.591 nan 8.210 nan 0.000 0.434 545 T N 4.966 119.390 114.554 -0.216 0.000 2.824 545 T HA 0.761 5.088 4.350 -0.039 0.000 0.282 545 T C -0.500 174.121 174.700 -0.133 0.000 0.993 545 T CA -0.340 61.665 62.100 -0.157 0.000 0.967 545 T CB 1.617 70.414 68.868 -0.118 0.000 0.960 545 T HN 0.644 nan 8.240 nan 0.000 0.441 546 I N -0.690 119.809 120.570 -0.119 0.000 3.095 546 I HA 0.760 4.907 4.170 -0.039 0.000 0.310 546 I C -0.195 175.882 176.117 -0.068 0.000 1.196 546 I CA -1.088 60.158 61.300 -0.091 0.000 0.985 546 I CB 1.746 39.689 38.000 -0.095 0.000 1.250 546 I HN 0.553 nan 8.210 nan 0.000 0.446 547 T N 0.595 115.119 114.554 -0.049 0.000 2.753 547 T HA 0.516 4.842 4.350 -0.039 0.000 0.297 547 T C -0.179 174.508 174.700 -0.022 0.000 0.981 547 T CA -0.595 61.486 62.100 -0.032 0.000 0.956 547 T CB -0.400 68.453 68.868 -0.026 0.000 0.936 547 T HN 0.945 nan 8.240 nan 0.000 0.463 548 N N 1.747 120.440 118.700 -0.012 0.000 2.424 548 N HA 0.268 4.984 4.740 -0.039 0.000 0.257 548 N C -0.096 175.420 175.510 0.010 0.000 1.250 548 N CA -0.551 52.503 53.050 0.006 0.000 0.946 548 N CB 0.296 38.798 38.487 0.025 0.000 1.175 548 N HN 0.619 nan 8.380 nan 0.000 0.477 549 D N -0.975 119.436 120.400 0.018 0.000 2.697 549 D HA -0.188 4.429 4.640 -0.039 0.000 0.238 549 D C 0.106 176.412 176.300 0.010 0.000 1.152 549 D CA 0.777 54.788 54.000 0.018 0.000 0.666 549 D CB -0.772 40.041 40.800 0.021 0.000 1.037 549 D HN 0.703 nan 8.370 nan 0.000 0.423 550 K N -0.582 119.822 120.400 0.006 0.000 2.280 550 K HA -0.026 4.271 4.320 -0.039 0.000 0.202 550 K C 2.156 178.759 176.600 0.004 0.000 1.047 550 K CA 1.069 57.357 56.287 0.002 0.000 0.942 550 K CB -0.031 32.468 32.500 -0.002 0.000 0.739 550 K HN 0.387 nan 8.250 nan 0.000 0.457 551 G N 0.949 109.754 108.800 0.008 0.000 2.650 551 G HA2 -0.171 3.765 3.960 -0.039 0.000 0.214 551 G HA3 -0.171 3.765 3.960 -0.039 0.000 0.214 551 G C 0.023 174.928 174.900 0.009 0.000 1.136 551 G CA -0.304 44.801 45.100 0.009 0.000 0.789 551 G HN 0.138 nan 8.290 nan 0.000 0.536 552 R N -0.536 119.970 120.500 0.010 0.000 3.092 552 R HA -0.137 4.179 4.340 -0.039 0.000 0.245 552 R C 0.097 176.404 176.300 0.012 0.000 0.881 552 R CA 0.212 56.318 56.100 0.010 0.000 0.614 552 R CB -2.496 27.808 30.300 0.008 0.000 1.128 552 R HN 0.422 nan 8.270 nan 0.000 0.483 553 L N 0.628 121.859 121.223 0.015 0.000 2.485 553 L HA 0.018 4.335 4.340 -0.039 0.000 0.275 553 L C 1.778 178.657 176.870 0.015 0.000 1.207 553 L CA 0.620 55.469 54.840 0.015 0.000 0.855 553 L CB 0.232 42.303 42.059 0.019 0.000 1.114 553 L HN 0.414 nan 8.230 nan 0.000 0.485 554 T N -0.979 113.583 114.554 0.014 0.000 2.788 554 T HA 0.034 4.360 4.350 -0.039 0.000 0.287 554 T C 0.684 175.392 174.700 0.014 0.000 1.007 554 T CA -0.594 61.513 62.100 0.013 0.000 1.005 554 T CB 1.234 70.109 68.868 0.011 0.000 1.012 554 T HN 0.561 nan 8.240 nan 0.000 0.530 555 Q N 0.092 119.900 119.800 0.013 0.000 2.084 555 Q HA -0.144 4.173 4.340 -0.039 0.000 0.202 555 Q C 2.223 178.232 176.000 0.015 0.000 0.978 555 Q CA 1.952 57.764 55.803 0.014 0.000 0.844 555 Q CB -0.554 28.192 28.738 0.012 0.000 0.898 555 Q HN 0.865 nan 8.270 nan 0.000 0.426 556 E N 0.416 120.624 120.200 0.013 0.000 2.070 556 E HA -0.272 4.054 4.350 -0.039 0.000 0.197 556 E C 1.585 178.195 176.600 0.016 0.000 1.004 556 E CA 1.811 58.219 56.400 0.014 0.000 0.805 556 E CB -0.040 29.668 29.700 0.012 0.000 0.744 556 E HN 0.590 nan 8.360 nan 0.000 0.451 557 E N 0.061 120.271 120.200 0.017 0.000 2.072 557 E HA -0.131 4.196 4.350 -0.039 0.000 0.191 557 E C 2.340 178.953 176.600 0.022 0.000 0.985 557 E CA 1.144 57.555 56.400 0.019 0.000 0.801 557 E CB -0.095 29.616 29.700 0.018 0.000 0.750 557 E HN 0.339 nan 8.360 nan 0.000 0.452 558 I N 1.539 122.122 120.570 0.021 0.000 2.142 558 I HA -0.282 3.864 4.170 -0.039 0.000 0.240 558 I C 1.906 178.038 176.117 0.025 0.000 1.078 558 I CA 1.142 62.457 61.300 0.024 0.000 1.343 558 I CB -0.283 37.731 38.000 0.023 0.000 1.046 558 I HN 0.007 nan 8.210 nan 0.000 0.405 559 D N 0.549 120.962 120.400 0.022 0.000 2.133 559 D HA -0.247 4.370 4.640 -0.039 0.000 0.192 559 D C 2.255 178.570 176.300 0.025 0.000 1.001 559 D CA 1.384 55.397 54.000 0.021 0.000 0.844 559 D CB -0.291 40.519 40.800 0.017 0.000 0.944 559 D HN 0.102 nan 8.370 nan 0.000 0.447 560 R N -0.091 120.424 120.500 0.025 0.000 2.073 560 R HA 0.018 4.335 4.340 -0.039 0.000 0.234 560 R C 2.416 178.740 176.300 0.040 0.000 1.134 560 R CA 1.093 57.212 56.100 0.030 0.000 0.952 560 R CB -0.335 29.982 30.300 0.028 0.000 0.850 560 R HN 0.228 nan 8.270 nan 0.000 0.433 561 M N -0.950 118.673 119.600 0.038 0.000 2.175 561 M HA -0.144 4.313 4.480 -0.039 0.000 0.264 561 M C 2.039 178.369 176.300 0.050 0.000 1.063 561 M CA 1.197 56.523 55.300 0.044 0.000 1.119 561 M CB -0.087 32.535 32.600 0.036 0.000 1.377 561 M HN -0.026 nan 8.290 nan 0.000 0.415 562 V N 0.269 120.208 119.914 0.041 0.000 2.287 562 V HA -0.260 3.836 4.120 -0.039 0.000 0.248 562 V C 2.265 178.387 176.094 0.046 0.000 1.053 562 V CA 2.189 64.513 62.300 0.040 0.000 1.027 562 V CB -0.665 31.177 31.823 0.030 0.000 0.646 562 V HN 0.428 nan 8.190 nan 0.000 0.447 563 E N 0.271 120.497 120.200 0.042 0.000 2.106 563 E HA -0.233 4.094 4.350 -0.039 0.000 0.192 563 E C 2.186 178.822 176.600 0.059 0.000 0.984 563 E CA 1.612 58.035 56.400 0.038 0.000 0.806 563 E CB -0.202 29.513 29.700 0.026 0.000 0.750 563 E HN 0.696 nan 8.360 nan 0.000 0.458 564 E N -0.486 119.768 120.200 0.090 0.000 2.072 564 E HA -0.181 4.146 4.350 -0.039 0.000 0.191 564 E C 1.931 178.684 176.600 0.253 0.000 0.985 564 E CA 1.059 57.561 56.400 0.169 0.000 0.801 564 E CB -0.242 29.568 29.700 0.184 0.000 0.750 564 E HN 0.302 nan 8.360 nan 0.000 0.452 565 A N 1.120 124.039 122.820 0.164 0.000 1.917 565 A HA -0.281 4.016 4.320 -0.039 0.000 0.219 565 A C 1.961 179.627 177.584 0.136 0.000 1.182 565 A CA 1.946 54.074 52.037 0.151 0.000 0.633 565 A CB -0.649 18.399 19.000 0.080 0.000 0.819 565 A HN 0.387 nan 8.150 nan 0.000 0.448 566 E N -0.627 119.622 120.200 0.082 0.000 2.077 566 E HA -0.207 4.120 4.350 -0.039 0.000 0.193 566 E C 2.109 178.718 176.600 0.015 0.000 0.989 566 E CA 1.293 57.719 56.400 0.043 0.000 0.800 566 E CB -0.147 29.566 29.700 0.022 0.000 0.746 566 E HN 0.670 nan 8.360 nan 0.000 0.452 567 K N 0.367 120.761 120.400 -0.010 0.000 2.103 567 K HA -0.152 4.144 4.320 -0.039 0.000 0.207 567 K C 1.174 177.603 176.600 -0.286 0.000 1.048 567 K CA 1.226 57.414 56.287 -0.165 0.000 0.930 567 K CB -0.051 32.317 32.500 -0.220 0.000 0.716 567 K HN 0.072 nan 8.250 nan 0.000 0.444 568 F N 0.103 120.051 119.950 -0.003 0.000 2.732 568 F HA 0.232 4.741 4.527 -0.031 0.000 0.303 568 F C 1.849 177.645 175.800 -0.007 0.000 1.110 568 F CA 0.114 58.111 58.000 -0.005 0.000 1.355 568 F CB 0.170 39.166 39.000 -0.006 0.000 1.081 568 F HN 0.070 nan 8.300 nan 0.000 0.565 569 A N -0.491 122.398 122.820 0.115 0.000 1.883 569 A HA -0.223 4.074 4.320 -0.039 0.000 0.217 569 A C 2.465 180.082 177.584 0.055 0.000 1.186 569 A CA 2.178 54.259 52.037 0.075 0.000 0.624 569 A CB -1.055 17.970 19.000 0.042 0.000 0.822 569 A HN 0.312 nan 8.150 nan 0.000 0.444 570 S N -0.881 114.839 115.700 0.033 0.000 2.356 570 S HA -0.217 4.230 4.470 -0.039 0.000 0.223 570 S C 2.054 176.675 174.600 0.036 0.000 1.032 570 S CA 1.711 59.924 58.200 0.021 0.000 1.005 570 S CB -0.364 62.836 63.200 -0.000 0.000 0.867 570 S HN 0.658 nan 8.310 nan 0.000 0.449 571 E N 0.144 120.380 120.200 0.058 0.000 2.038 571 E HA -0.203 4.123 4.350 -0.039 0.000 0.195 571 E C 1.620 178.263 176.600 0.071 0.000 1.000 571 E CA 1.678 58.125 56.400 0.079 0.000 0.803 571 E CB -0.239 29.550 29.700 0.149 0.000 0.750 571 E HN 0.458 nan 8.360 nan 0.000 0.448 572 D N -0.056 120.397 120.400 0.088 0.000 2.116 572 D HA -0.185 4.432 4.640 -0.039 0.000 0.193 572 D C 1.760 178.076 176.300 0.026 0.000 0.998 572 D CA 1.564 55.594 54.000 0.049 0.000 0.836 572 D CB -0.371 40.460 40.800 0.052 0.000 0.951 572 D HN 0.309 nan 8.370 nan 0.000 0.449 573 A N 0.050 122.887 122.820 0.028 0.000 1.969 573 A HA -0.143 4.153 4.320 -0.039 0.000 0.218 573 A C 2.273 179.864 177.584 0.012 0.000 1.169 573 A CA 2.030 54.076 52.037 0.016 0.000 0.635 573 A CB -0.573 18.436 19.000 0.015 0.000 0.810 573 A HN 0.246 nan 8.150 nan 0.000 0.445 574 S N -0.398 115.312 115.700 0.016 0.000 2.371 574 S HA -0.068 4.378 4.470 -0.039 0.000 0.224 574 S C 1.910 176.515 174.600 0.009 0.000 1.029 574 S CA 1.180 59.387 58.200 0.012 0.000 0.978 574 S CB -0.495 62.714 63.200 0.015 0.000 0.833 574 S HN 0.472 nan 8.310 nan 0.000 0.466 575 I N 1.573 122.149 120.570 0.010 0.000 2.226 575 I HA -0.162 3.984 4.170 -0.039 0.000 0.245 575 I C 2.650 178.765 176.117 -0.004 0.000 1.100 575 I CA 1.529 62.830 61.300 0.002 0.000 1.374 575 I CB -0.329 37.671 38.000 -0.001 0.000 1.057 575 I HN 0.344 nan 8.210 nan 0.000 0.413 576 K N 1.405 121.802 120.400 -0.004 0.000 2.026 576 K HA -0.211 4.086 4.320 -0.039 0.000 0.208 576 K C 2.234 178.831 176.600 -0.004 0.000 1.048 576 K CA 1.588 57.870 56.287 -0.007 0.000 0.929 576 K CB -0.172 32.324 32.500 -0.007 0.000 0.713 576 K HN 0.287 nan 8.250 nan 0.000 0.439 577 A N 1.399 124.219 122.820 -0.001 0.000 1.908 577 A HA -0.222 4.075 4.320 -0.039 0.000 0.218 577 A C 2.065 179.648 177.584 -0.001 0.000 1.181 577 A CA 1.869 53.906 52.037 -0.000 0.000 0.627 577 A CB -0.467 18.534 19.000 0.001 0.000 0.818 577 A HN 0.362 nan 8.150 nan 0.000 0.445 578 K N -0.624 119.775 120.400 -0.001 0.000 2.062 578 K HA -0.030 4.266 4.320 -0.039 0.000 0.205 578 K C 1.900 178.499 176.600 -0.002 0.000 1.051 578 K CA 1.280 57.567 56.287 -0.001 0.000 0.941 578 K CB -0.195 32.304 32.500 -0.001 0.000 0.719 578 K HN 0.282 nan 8.250 nan 0.000 0.440 579 V N 1.721 121.632 119.914 -0.004 0.000 2.295 579 V HA -0.217 3.879 4.120 -0.039 0.000 0.246 579 V C 1.773 177.866 176.094 -0.003 0.000 1.049 579 V CA 1.831 64.128 62.300 -0.006 0.000 1.024 579 V CB -0.323 31.493 31.823 -0.011 0.000 0.648 579 V HN 0.357 nan 8.190 nan 0.000 0.447 580 E N 0.612 120.810 120.200 -0.002 0.000 2.371 580 E HA 0.002 4.328 4.350 -0.039 0.000 0.194 580 E C 1.107 177.707 176.600 0.000 0.000 1.012 580 E CA 0.500 56.900 56.400 0.000 0.000 0.860 580 E CB -0.018 29.683 29.700 0.001 0.000 0.811 580 E HN 0.701 nan 8.360 nan 0.000 0.502 581 S N 1.045 116.745 115.700 -0.000 0.000 2.558 581 S HA 0.083 4.529 4.470 -0.039 0.000 0.288 581 S C 0.884 175.484 174.600 -0.000 0.000 1.318 581 S CA -0.373 57.826 58.200 -0.000 0.000 1.056 581 S CB 0.972 64.171 63.200 -0.001 0.000 0.853 581 S HN 0.067 nan 8.310 nan 0.000 0.505 582 R N 1.655 122.155 120.500 -0.000 0.000 2.320 582 R HA 0.067 4.383 4.340 -0.039 0.000 0.211 582 R C 0.489 176.789 176.300 0.000 0.000 0.931 582 R CA 0.186 56.286 56.100 0.000 0.000 1.071 582 R CB -1.161 29.139 30.300 -0.000 0.000 1.025 582 R HN 0.941 nan 8.270 nan 0.000 0.495 583 N N 0.541 119.241 118.700 -0.000 0.000 3.259 583 N HA 0.064 4.781 4.740 -0.039 0.000 0.308 583 N C -0.709 174.801 175.510 -0.000 0.000 1.334 583 N CA -0.090 52.959 53.050 -0.000 0.000 1.202 583 N CB 0.324 38.811 38.487 -0.000 0.000 1.485 583 N HN -0.131 nan 8.380 nan 0.000 0.549 584 K N 1.184 121.585 120.400 0.000 0.000 2.318 584 K HA 0.491 4.788 4.320 -0.039 0.000 0.249 584 K C -0.832 175.768 176.600 0.000 0.000 0.942 584 K CA -0.714 55.573 56.287 0.000 0.000 0.808 584 K CB 2.564 35.064 32.500 0.000 0.000 1.189 584 K HN 0.133 nan 8.250 nan 0.000 0.428 585 L N 2.444 123.667 121.223 0.000 0.000 2.346 585 L HA 0.337 4.653 4.340 -0.039 0.000 0.276 585 L C 0.225 177.095 176.870 0.001 0.000 1.006 585 L CA -0.916 53.925 54.840 0.000 0.000 0.817 585 L CB 1.698 43.757 42.059 0.000 0.000 1.272 585 L HN 0.708 nan 8.230 nan 0.000 0.421 586 E N 0.000 120.200 120.200 0.001 0.000 2.725 586 E HA 0.000 4.327 4.350 -0.039 0.000 0.291 586 E CA 0.000 56.401 56.400 0.001 0.000 0.976 586 E CB 0.000 29.701 29.700 0.001 0.000 0.812 586 E HN 0.000 nan 8.360 nan 0.000 0.440