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 3f1h_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.955 122.178 121.223 -0.000 0.000 2.416 6 L HA 0.725 5.065 4.340 -0.000 0.000 0.263 6 L C 1.677 178.547 176.870 -0.000 0.000 1.065 6 L CA -1.137 53.703 54.840 -0.000 0.000 0.798 6 L CB 0.568 42.626 42.059 -0.000 0.000 1.267 6 L HN 0.145 nan 8.230 nan 0.000 0.467 7 R N -0.037 120.462 120.500 -0.000 0.000 2.241 7 R HA 0.111 4.451 4.340 -0.000 0.000 0.224 7 R C -1.802 174.497 176.300 -0.001 0.000 1.101 7 R CA 0.030 56.130 56.100 -0.001 0.000 0.995 7 R CB -1.591 28.708 30.300 -0.001 0.000 0.870 7 R HN 0.528 nan 8.270 nan 0.000 0.463 8 P HA 0.147 nan 4.420 nan 0.000 0.276 8 P C -0.949 176.350 177.300 -0.000 0.000 1.235 8 P CA 0.039 63.139 63.100 -0.000 0.000 0.772 8 P CB 0.553 32.252 31.700 -0.000 0.000 0.871 9 N N 3.058 121.758 118.700 -0.000 0.000 2.671 9 N HA -0.138 4.602 4.740 -0.000 0.000 0.261 9 N C -1.762 173.747 175.510 -0.000 0.000 1.053 9 N CA 0.295 53.345 53.050 -0.000 0.000 0.732 9 N CB -0.925 37.562 38.487 -0.000 0.000 0.887 9 N HN 0.315 nan 8.380 nan 0.000 0.546 10 P HA 0.172 nan 4.420 nan 0.000 0.245 10 P C 0.526 177.825 177.300 -0.001 0.000 1.203 10 P CA 0.445 63.545 63.100 -0.001 0.000 0.792 10 P CB 0.108 31.808 31.700 -0.001 0.000 0.997 11 G N 1.727 110.527 108.800 -0.001 0.000 2.927 11 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.302 11 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.302 11 G C 0.453 175.353 174.900 -0.001 0.000 0.283 11 G CA 0.126 45.226 45.100 -0.001 0.000 1.200 11 G HN 0.478 nan 8.290 nan 0.000 0.197 12 A N 2.868 125.687 122.820 -0.001 0.000 2.600 12 A HA 0.059 4.379 4.320 -0.000 0.000 0.244 12 A C 1.269 178.853 177.584 -0.001 0.000 1.016 12 A CA 0.704 52.740 52.037 -0.001 0.000 0.778 12 A CB -0.129 18.870 19.000 -0.001 0.000 0.920 12 A HN 1.374 nan 8.150 nan 0.000 0.513 13 N N 1.968 120.668 118.700 -0.001 0.000 2.598 13 N HA 0.114 4.854 4.740 -0.000 0.000 0.300 13 N C -0.206 175.304 175.510 -0.000 0.000 1.224 13 N CA 0.133 53.183 53.050 -0.000 0.000 1.125 13 N CB -0.344 38.143 38.487 -0.000 0.000 1.468 13 N HN 0.632 nan 8.380 nan 0.000 0.504 14 K N 0.177 120.576 120.400 -0.000 0.000 3.078 14 K HA -0.249 4.071 4.320 -0.000 0.000 0.261 14 K C -0.609 175.991 176.600 -0.000 0.000 0.947 14 K CA 0.570 56.857 56.287 -0.000 0.000 0.702 14 K CB -0.807 31.693 32.500 -0.000 0.000 1.318 14 K HN 0.727 nan 8.250 nan 0.000 0.473 15 R N 0.143 120.642 120.500 -0.001 0.000 2.906 15 R HA 0.123 4.463 4.340 -0.000 0.000 0.282 15 R C -0.592 175.708 176.300 -0.001 0.000 0.943 15 R CA -0.352 55.747 56.100 -0.001 0.000 0.889 15 R CB 0.193 30.492 30.300 -0.000 0.000 1.433 15 R HN 0.190 nan 8.270 nan 0.000 0.345 16 R N 2.416 122.915 120.500 -0.001 0.000 2.289 16 R HA 0.075 4.415 4.340 -0.000 0.000 0.176 16 R C -0.814 175.484 176.300 -0.002 0.000 0.625 16 R CA -0.250 55.849 56.100 -0.002 0.000 0.896 16 R CB 0.379 30.678 30.300 -0.001 0.000 1.430 16 R HN 0.471 nan 8.270 nan 0.000 0.473 17 K N 2.304 122.702 120.400 -0.003 0.000 2.255 17 K HA -0.128 4.191 4.320 -0.000 0.000 0.245 17 K C 0.888 177.485 176.600 -0.005 0.000 1.352 17 K CA 0.240 56.525 56.287 -0.004 0.000 1.315 17 K CB 0.029 32.527 32.500 -0.004 0.000 0.732 17 K HN 0.065 nan 8.250 nan 0.000 0.526 18 R N 1.251 121.749 120.500 -0.005 0.000 2.397 18 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 18 R C 0.422 176.718 176.300 -0.007 0.000 1.102 18 R CA 0.645 56.742 56.100 -0.005 0.000 1.040 18 R CB -0.550 29.747 30.300 -0.005 0.000 0.844 18 R HN 0.406 nan 8.270 nan 0.000 0.478 19 V N -0.046 119.864 119.914 -0.008 0.000 2.456 19 V HA 0.122 4.242 4.120 -0.000 0.000 0.247 19 V C 0.959 177.046 176.094 -0.013 0.000 1.056 19 V CA -0.220 62.074 62.300 -0.010 0.000 1.203 19 V CB -0.611 31.206 31.823 -0.011 0.000 1.185 19 V HN 0.116 nan 8.190 nan 0.000 0.477 20 G N 5.077 113.869 108.800 -0.013 0.000 2.664 20 G HA2 0.318 4.278 3.960 -0.000 0.000 0.242 20 G HA3 0.318 4.278 3.960 -0.000 0.000 0.242 20 G C 0.362 175.249 174.900 -0.022 0.000 1.225 20 G CA -0.814 44.277 45.100 -0.016 0.000 0.849 20 G HN 1.097 nan 8.290 nan 0.000 0.581 21 R N 0.261 120.744 120.500 -0.028 0.000 2.297 21 R HA 0.489 4.829 4.340 -0.000 0.000 0.308 21 R C -0.050 176.228 176.300 -0.037 0.000 1.029 21 R CA -0.379 55.699 56.100 -0.037 0.000 0.929 21 R CB 1.136 31.406 30.300 -0.049 0.000 1.046 21 R HN 0.465 nan 8.270 nan 0.000 0.461 22 G N 3.582 112.360 108.800 -0.037 0.000 2.468 22 G HA2 0.372 4.332 3.960 -0.000 0.000 0.320 22 G HA3 0.372 4.332 3.960 -0.000 0.000 0.320 22 G C -2.170 172.707 174.900 -0.040 0.000 1.137 22 G CA -1.516 43.565 45.100 -0.033 0.000 0.984 22 G HN 0.510 nan 8.290 nan 0.000 0.462 23 P HA 0.183 nan 4.420 nan 0.000 0.254 23 P C 0.861 178.144 177.300 -0.028 0.000 1.494 23 P CA -0.062 63.012 63.100 -0.044 0.000 0.961 23 P CB 1.014 32.679 31.700 -0.058 0.000 1.493 24 G N 0.376 109.163 108.800 -0.021 0.000 2.696 24 G HA2 0.462 4.422 3.960 -0.000 0.000 0.329 24 G HA3 0.462 4.422 3.960 -0.000 0.000 0.329 24 G C -0.050 174.845 174.900 -0.009 0.000 0.973 24 G CA -0.062 45.030 45.100 -0.013 0.000 1.257 24 G HN 0.236 nan 8.290 nan 0.000 0.456 25 S N 0.505 116.202 115.700 -0.005 0.000 2.815 25 S HA 0.738 5.208 4.470 -0.000 0.000 0.296 25 S C 0.610 175.221 174.600 0.017 0.000 1.224 25 S CA 0.073 58.275 58.200 0.003 0.000 0.938 25 S CB 1.233 64.430 63.200 -0.005 0.000 1.285 25 S HN 0.902 nan 8.310 nan 0.000 0.549 26 G N -0.784 108.038 108.800 0.037 0.000 2.797 26 G HA2 0.305 4.265 3.960 -0.000 0.000 0.209 26 G HA3 0.305 4.265 3.960 -0.000 0.000 0.209 26 G C -0.134 174.843 174.900 0.129 0.000 1.080 26 G CA -0.006 45.129 45.100 0.060 0.000 0.897 26 G HN 0.903 nan 8.290 nan 0.000 0.641 27 H N -0.685 118.381 119.070 -0.005 0.000 3.275 27 H HA 0.486 5.042 4.556 -0.000 0.000 0.326 27 H C 0.182 175.507 175.328 -0.007 0.000 1.096 27 H CA 0.273 56.318 56.048 -0.005 0.000 1.579 27 H CB 0.884 30.644 29.762 -0.003 0.000 1.834 27 H HN 0.310 nan 8.280 nan 0.000 0.510 28 G N 3.789 112.414 108.800 -0.291 0.000 2.492 28 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.065 28 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.065 28 G C -1.361 173.454 174.900 -0.142 0.000 0.956 28 G CA -0.728 44.214 45.100 -0.263 0.000 1.223 28 G HN 0.242 nan 8.290 nan 0.000 0.511 29 K N 2.308 122.653 120.400 -0.092 0.000 2.296 29 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 29 K C -0.326 176.250 176.600 -0.040 0.000 1.088 29 K CA -0.033 56.214 56.287 -0.066 0.000 0.980 29 K CB 1.048 33.498 32.500 -0.083 0.000 1.430 29 K HN 0.413 nan 8.250 nan 0.000 0.441 30 T N 0.302 114.847 114.554 -0.016 0.000 2.936 30 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 30 T C 1.029 175.731 174.700 0.003 0.000 1.003 30 T CA -0.079 62.023 62.100 0.002 0.000 1.005 30 T CB 1.596 70.481 68.868 0.029 0.000 1.097 30 T HN 0.518 nan 8.240 nan 0.000 0.532 31 A N 0.979 123.803 122.820 0.006 0.000 4.725 31 A HA -0.346 3.974 4.320 -0.000 0.000 0.343 31 A C 2.151 179.737 177.584 0.004 0.000 1.760 31 A CA 3.275 55.316 52.037 0.007 0.000 0.747 31 A CB -2.708 16.299 19.000 0.012 0.000 1.450 31 A HN 1.296 nan 8.150 nan 0.000 0.454 32 T N -0.163 114.395 114.554 0.006 0.000 2.759 32 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 32 T C 0.832 175.530 174.700 -0.003 0.000 1.042 32 T CA 2.508 64.612 62.100 0.006 0.000 1.140 32 T CB -0.410 68.466 68.868 0.013 0.000 0.864 32 T HN 2.121 nan 8.240 nan 0.000 0.455 33 R N -0.543 119.948 120.500 -0.014 0.000 1.024 33 R HA 0.024 4.364 4.340 -0.000 0.000 0.429 33 R C 0.581 176.845 176.300 -0.059 0.000 1.365 33 R CA 0.558 56.637 56.100 -0.035 0.000 1.302 33 R CB -1.499 28.783 30.300 -0.030 0.000 3.631 33 R HN 1.235 nan 8.270 nan 0.000 0.508 34 G N 2.214 110.945 108.800 -0.114 0.000 2.561 34 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.360 34 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.360 34 G C -0.596 174.193 174.900 -0.185 0.000 1.328 34 G CA 0.671 45.624 45.100 -0.245 0.000 0.918 34 G HN 1.539 nan 8.290 nan 0.000 0.542 35 H N 0.191 119.259 119.070 -0.002 0.000 2.864 35 H HA 0.690 5.246 4.556 -0.000 0.000 0.281 35 H C 0.705 176.033 175.328 0.001 0.000 1.093 35 H CA 0.259 56.307 56.048 -0.000 0.000 1.453 35 H CB 0.748 30.510 29.762 -0.000 0.000 1.462 35 H HN 0.716 nan 8.280 nan 0.000 0.480 36 K N 1.652 122.120 120.400 0.114 0.000 2.974 36 K HA 0.417 4.737 4.320 -0.000 0.000 0.295 36 K C 0.967 177.596 176.600 0.050 0.000 1.620 36 K CA -0.454 55.879 56.287 0.076 0.000 1.124 36 K CB -0.018 32.512 32.500 0.050 0.000 3.020 36 K HN 0.596 nan 8.250 nan 0.000 0.895 37 G N 1.959 110.779 108.800 0.033 0.000 2.162 37 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 37 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 37 G C 0.542 175.454 174.900 0.019 0.000 0.976 37 G CA 1.675 46.790 45.100 0.025 0.000 0.655 37 G HN 0.593 nan 8.290 nan 0.000 0.533 38 Q N -2.848 116.963 119.800 0.019 0.000 2.013 38 Q HA 0.748 5.088 4.340 -0.000 0.000 0.158 38 Q C 0.398 176.404 176.000 0.010 0.000 0.517 38 Q CA -0.156 55.656 55.803 0.013 0.000 0.753 38 Q CB 0.908 29.654 28.738 0.013 0.000 1.005 38 Q HN 0.150 nan 8.270 nan 0.000 0.393 39 K N -0.719 119.688 120.400 0.011 0.000 3.529 39 K HA 0.055 4.375 4.320 -0.000 0.000 0.412 39 K C -0.986 175.618 176.600 0.006 0.000 1.132 39 K CA 0.491 56.782 56.287 0.007 0.000 0.912 39 K CB 0.735 33.237 32.500 0.004 0.000 1.396 39 K HN 0.379 nan 8.250 nan 0.000 0.478 40 S N 0.615 116.318 115.700 0.004 0.000 3.477 40 S HA -0.211 4.259 4.470 -0.000 0.000 0.357 40 S C -0.506 174.100 174.600 0.010 0.000 1.083 40 S CA 1.485 59.687 58.200 0.003 0.000 1.042 40 S CB -0.678 62.521 63.200 -0.001 0.000 0.911 40 S HN 0.316 nan 8.310 nan 0.000 0.490 41 R N 0.527 121.034 120.500 0.013 0.000 2.494 41 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 41 R C 0.160 176.469 176.300 0.016 0.000 1.525 41 R CA -0.051 56.061 56.100 0.020 0.000 1.460 41 R CB 0.781 31.097 30.300 0.026 0.000 1.134 41 R HN 0.262 nan 8.270 nan 0.000 0.592 42 S N -1.010 114.698 115.700 0.013 0.000 5.058 42 S HA 0.198 4.668 4.470 -0.000 0.000 0.145 42 S C 1.227 175.832 174.600 0.009 0.000 1.005 42 S CA 0.315 58.521 58.200 0.009 0.000 1.316 42 S CB 0.130 63.334 63.200 0.006 0.000 2.001 42 S HN 0.464 nan 8.310 nan 0.000 0.729 43 G N 0.878 109.683 108.800 0.009 0.000 2.688 43 G HA2 0.564 4.524 3.960 -0.000 0.000 0.214 43 G HA3 0.564 4.524 3.960 -0.000 0.000 0.214 43 G C 0.384 175.292 174.900 0.013 0.000 1.211 43 G CA 0.596 45.701 45.100 0.009 0.000 0.853 43 G HN 0.925 nan 8.290 nan 0.000 0.591 44 G N -1.350 107.458 108.800 0.013 0.000 2.576 44 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 44 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 44 G C -1.842 173.066 174.900 0.015 0.000 1.442 44 G CA -0.666 44.444 45.100 0.017 0.000 0.792 44 G HN 0.416 nan 8.290 nan 0.000 0.491 45 L N 0.201 121.435 121.223 0.018 0.000 2.375 45 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 45 L C 1.702 178.584 176.870 0.021 0.000 1.058 45 L CA -0.783 54.065 54.840 0.014 0.000 0.803 45 L CB 1.548 43.616 42.059 0.015 0.000 1.212 45 L HN 0.697 nan 8.230 nan 0.000 0.451 46 K N 1.259 121.666 120.400 0.012 0.000 1.980 46 K HA -0.211 4.109 4.320 -0.000 0.000 0.229 46 K C 1.005 177.652 176.600 0.078 0.000 1.026 46 K CA 2.385 58.684 56.287 0.021 0.000 1.055 46 K CB -0.215 32.269 32.500 -0.028 0.000 0.741 46 K HN 0.789 nan 8.250 nan 0.000 0.448 47 D N -1.979 118.485 120.400 0.107 0.000 2.589 47 D HA 0.118 4.757 4.640 -0.000 0.000 0.262 47 D C -0.828 175.515 176.300 0.070 0.000 1.410 47 D CA 0.317 54.391 54.000 0.124 0.000 1.044 47 D CB -1.029 39.886 40.800 0.190 0.000 1.016 47 D HN 0.153 nan 8.370 nan 0.000 0.349 48 P HA 0.160 nan 4.420 nan 0.000 0.216 48 P C 1.004 178.344 177.300 0.067 0.000 1.151 48 P CA 0.313 63.454 63.100 0.068 0.000 0.863 48 P CB 0.527 32.251 31.700 0.039 0.000 0.790 49 R N -0.109 120.414 120.500 0.038 0.000 3.055 49 R HA -0.298 4.042 4.340 -0.000 0.000 0.544 49 R C 2.184 178.497 176.300 0.021 0.000 0.696 49 R CA 2.705 58.817 56.100 0.020 0.000 0.418 49 R CB -1.736 28.567 30.300 0.006 0.000 0.596 49 R HN 0.301 nan 8.270 nan 0.000 0.254 50 R N 1.298 121.801 120.500 0.005 0.000 2.040 50 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 50 R C 1.020 177.379 176.300 0.098 0.000 1.216 50 R CA 0.574 56.673 56.100 -0.001 0.000 0.952 50 R CB -1.254 28.988 30.300 -0.097 0.000 0.833 50 R HN 0.193 nan 8.270 nan 0.000 0.456 51 F N 2.827 122.776 119.950 -0.001 0.000 2.537 51 F HA -0.052 4.475 4.527 -0.000 0.000 0.402 51 F C 0.532 176.331 175.800 -0.002 0.000 1.005 51 F CA 1.203 59.202 58.000 -0.001 0.000 1.203 51 F CB -0.036 38.964 39.000 -0.001 0.000 0.955 51 F HN 0.363 nan 8.300 nan 0.000 0.547 52 E N 0.644 120.986 120.200 0.235 0.000 5.535 52 E HA 0.287 4.637 4.350 -0.000 0.000 0.522 52 E C 0.455 177.078 176.600 0.038 0.000 1.328 52 E CA 0.342 56.786 56.400 0.073 0.000 2.790 52 E CB -0.600 29.123 29.700 0.038 0.000 0.939 52 E HN 0.655 nan 8.360 nan 0.000 0.283 53 G N -0.317 108.484 108.800 0.001 0.000 2.729 53 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 53 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 53 G C 0.861 175.740 174.900 -0.034 0.000 1.252 53 G CA 1.074 46.169 45.100 -0.008 0.000 0.751 53 G HN 1.872 nan 8.290 nan 0.000 0.527 54 G N 0.183 108.958 108.800 -0.043 0.000 2.370 54 G HA2 0.113 4.073 3.960 -0.000 0.000 0.268 54 G HA3 0.113 4.073 3.960 -0.000 0.000 0.268 54 G C 0.603 175.487 174.900 -0.027 0.000 1.122 54 G CA 1.580 46.636 45.100 -0.073 0.000 0.963 54 G HN 1.809 nan 8.290 nan 0.000 0.500 55 R N -2.288 118.215 120.500 0.004 0.000 3.372 55 R HA 0.532 4.872 4.340 -0.000 0.000 0.150 55 R C 1.062 177.380 176.300 0.029 0.000 0.739 55 R CA 0.795 56.902 56.100 0.012 0.000 1.041 55 R CB 0.204 30.509 30.300 0.010 0.000 1.530 55 R HN 0.501 nan 8.270 nan 0.000 0.534 56 S N -0.134 115.593 115.700 0.045 0.000 2.708 56 S HA 0.081 4.551 4.470 -0.000 0.000 0.214 56 S C -0.287 174.351 174.600 0.063 0.000 0.820 56 S CA 0.286 58.517 58.200 0.052 0.000 1.439 56 S CB 0.705 63.925 63.200 0.033 0.000 1.275 56 S HN 0.642 nan 8.310 nan 0.000 0.588 57 T N 1.006 115.609 114.554 0.082 0.000 13.879 57 T HA -0.322 4.028 4.350 -0.000 0.000 0.418 57 T C 0.935 175.662 174.700 0.045 0.000 1.442 57 T CA 2.164 64.312 62.100 0.081 0.000 2.336 57 T CB -1.589 67.333 68.868 0.090 0.000 2.768 57 T HN 0.389 nan 8.240 nan 0.000 0.395 58 T N 1.078 115.651 114.554 0.032 0.000 3.130 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 58 T C 1.265 175.974 174.700 0.014 0.000 0.936 58 T CA 0.281 62.392 62.100 0.019 0.000 0.897 58 T CB 0.144 69.019 68.868 0.012 0.000 1.178 58 T HN 0.616 nan 8.240 nan 0.000 0.543 59 L N 1.604 122.836 121.223 0.015 0.000 2.922 59 L HA 0.053 4.393 4.340 -0.000 0.000 0.255 59 L C 1.642 178.520 176.870 0.012 0.000 1.165 59 L CA 0.753 55.598 54.840 0.008 0.000 0.875 59 L CB -0.510 41.554 42.059 0.008 0.000 1.075 59 L HN 0.342 nan 8.230 nan 0.000 0.453 60 M N -0.756 118.853 119.600 0.014 0.000 2.288 60 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 60 M C 1.102 177.406 176.300 0.007 0.000 1.072 60 M CA 0.558 55.865 55.300 0.012 0.000 1.132 60 M CB -0.075 32.532 32.600 0.012 0.000 1.386 60 M HN 0.314 nan 8.290 nan 0.000 0.432 61 R N 1.958 122.461 120.500 0.005 0.000 2.919 61 R HA 0.367 4.707 4.340 -0.000 0.000 0.284 61 R C -0.270 176.031 176.300 0.000 0.000 1.104 61 R CA 0.067 56.168 56.100 0.002 0.000 1.207 61 R CB -0.384 29.916 30.300 0.000 0.000 1.162 61 R HN 0.129 nan 8.270 nan 0.000 0.561 62 L N -3.591 117.632 121.223 -0.001 0.000 2.469 62 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 62 L C -2.526 174.342 176.870 -0.003 0.000 1.006 62 L CA -2.089 52.750 54.840 -0.001 0.000 0.832 62 L CB 0.654 42.713 42.059 0.000 0.000 1.421 62 L HN 0.689 nan 8.230 nan 0.000 0.410 63 P HA 0.308 nan 4.420 nan 0.000 0.274 63 P C 0.007 177.306 177.300 -0.002 0.000 1.470 63 P CA -0.254 62.844 63.100 -0.004 0.000 1.001 63 P CB 1.343 33.040 31.700 -0.005 0.000 1.332 64 K N 2.219 122.618 120.400 -0.002 0.000 2.486 64 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 64 K C 0.478 177.077 176.600 -0.001 0.000 1.033 64 K CA -0.038 56.249 56.287 -0.001 0.000 1.004 64 K CB 0.259 32.759 32.500 -0.001 0.000 0.798 64 K HN 0.061 nan 8.250 nan 0.000 0.495 65 R N 1.380 121.878 120.500 -0.002 0.000 5.015 65 R HA 0.057 4.397 4.340 -0.000 0.000 0.181 65 R C 0.250 176.549 176.300 -0.002 0.000 2.160 65 R CA -0.083 56.016 56.100 -0.003 0.000 1.752 65 R CB -0.906 29.391 30.300 -0.004 0.000 1.324 65 R HN 0.225 nan 8.270 nan 0.000 0.820 66 G N -0.130 108.669 108.800 -0.001 0.000 2.690 66 G HA2 0.136 4.096 3.960 -0.000 0.000 0.239 66 G HA3 0.136 4.096 3.960 -0.000 0.000 0.239 66 G C 0.291 175.191 174.900 0.000 0.000 1.233 66 G CA -0.344 44.756 45.100 -0.000 0.000 0.847 66 G HN 0.561 nan 8.290 nan 0.000 0.588 67 M N -0.463 119.137 119.600 0.000 0.000 2.427 67 M HA -0.213 4.267 4.480 -0.000 0.000 0.204 67 M C 1.761 178.060 176.300 -0.001 0.000 0.413 67 M CA 1.193 56.494 55.300 0.001 0.000 0.507 67 M CB -1.065 31.536 32.600 0.002 0.000 1.823 67 M HN 0.921 nan 8.290 nan 0.000 0.859 68 Q N -0.579 119.220 119.800 -0.002 0.000 2.119 68 Q HA 0.346 4.686 4.340 -0.000 0.000 0.201 68 Q C 1.065 177.063 176.000 -0.004 0.000 0.972 68 Q CA 0.940 56.741 55.803 -0.003 0.000 0.847 68 Q CB 0.339 29.075 28.738 -0.004 0.000 0.903 68 Q HN 1.033 nan 8.270 nan 0.000 0.433 69 G N -0.038 108.761 108.800 -0.003 0.000 2.318 69 G HA2 0.136 4.096 3.960 -0.000 0.000 0.302 69 G HA3 0.136 4.096 3.960 -0.000 0.000 0.302 69 G C -1.868 173.030 174.900 -0.003 0.000 1.633 69 G CA -0.747 44.351 45.100 -0.003 0.000 0.965 69 G HN 0.122 nan 8.290 nan 0.000 0.698 70 Q N -0.688 119.110 119.800 -0.002 0.000 2.239 70 Q HA 0.758 5.098 4.340 -0.000 0.000 0.193 70 Q C 1.541 177.540 176.000 -0.003 0.000 1.004 70 Q CA -0.164 55.638 55.803 -0.002 0.000 1.040 70 Q CB 1.426 30.163 28.738 -0.001 0.000 1.149 70 Q HN 0.544 nan 8.270 nan 0.000 0.535 71 V N 0.888 120.800 119.914 -0.002 0.000 2.239 71 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 71 V C -1.024 175.068 176.094 -0.003 0.000 1.038 71 V CA 1.614 63.912 62.300 -0.003 0.000 1.002 71 V CB -1.452 30.369 31.823 -0.002 0.000 0.641 71 V HN 0.793 nan 8.190 nan 0.000 0.449 72 P HA 0.101 nan 4.420 nan 0.000 0.221 72 P C 0.775 178.072 177.300 -0.005 0.000 1.145 72 P CA 1.613 64.711 63.100 -0.004 0.000 0.795 72 P CB -0.212 31.486 31.700 -0.003 0.000 0.775 73 G N -0.544 108.253 108.800 -0.004 0.000 2.466 73 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 73 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 73 G C -0.630 174.267 174.900 -0.005 0.000 1.237 73 G CA -0.285 44.812 45.100 -0.005 0.000 0.954 73 G HN 0.392 nan 8.290 nan 0.000 0.580 74 E N 0.197 120.393 120.200 -0.006 0.000 2.696 74 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 74 E C 0.452 177.048 176.600 -0.006 0.000 0.958 74 E CA 0.714 57.110 56.400 -0.007 0.000 0.964 74 E CB 0.019 29.714 29.700 -0.009 0.000 0.948 74 E HN 1.082 nan 8.360 nan 0.000 0.472 75 I N 2.316 122.883 120.570 -0.004 0.000 2.371 75 I HA 0.307 4.477 4.170 -0.000 0.000 0.282 75 I C 0.170 176.284 176.117 -0.005 0.000 1.031 75 I CA -0.771 60.527 61.300 -0.003 0.000 1.180 75 I CB 0.991 38.992 38.000 0.000 0.000 1.336 75 I HN 0.331 nan 8.210 nan 0.000 0.467 76 K N 6.927 127.321 120.400 -0.009 0.000 2.489 76 K HA 0.335 4.655 4.320 -0.000 0.000 0.278 76 K C -0.121 176.472 176.600 -0.010 0.000 1.000 76 K CA 0.096 56.375 56.287 -0.014 0.000 1.012 76 K CB 0.551 33.039 32.500 -0.018 0.000 0.903 76 K HN 0.949 nan 8.250 nan 0.000 0.485 77 R N 3.079 123.569 120.500 -0.015 0.000 2.664 77 R HA 0.310 4.650 4.340 -0.000 0.000 0.260 77 R C -2.945 173.331 176.300 -0.040 0.000 1.062 77 R CA -1.598 54.494 56.100 -0.014 0.000 0.902 77 R CB 0.347 30.649 30.300 0.002 0.000 1.258 77 R HN 0.388 nan 8.270 nan 0.000 0.465 78 P HA -0.037 nan 4.420 nan 0.000 0.261 78 P C -1.002 176.151 177.300 -0.246 0.000 1.165 78 P CA 0.208 63.199 63.100 -0.181 0.000 0.759 78 P CB 0.428 31.984 31.700 -0.240 0.000 0.772 79 R N 2.670 123.002 120.500 -0.281 0.000 2.343 79 R HA 0.375 4.715 4.340 -0.000 0.000 0.320 79 R C -0.601 175.512 176.300 -0.313 0.000 0.956 79 R CA -0.575 55.404 56.100 -0.201 0.000 0.836 79 R CB 0.897 31.145 30.300 -0.087 0.000 1.151 79 R HN 0.426 nan 8.270 nan 0.000 0.450 80 Y N 1.823 122.090 120.300 -0.054 0.000 2.350 80 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 80 Y C 0.577 176.446 175.900 -0.050 0.000 1.006 80 Y CA -0.238 57.818 58.100 -0.073 0.000 1.166 80 Y CB 1.180 39.602 38.460 -0.062 0.000 1.168 80 Y HN 0.376 nan 8.280 nan 0.000 0.502 81 Q N 2.653 122.495 119.800 0.070 0.000 2.271 81 Q HA 0.505 4.845 4.340 -0.000 0.000 0.258 81 Q C -0.115 175.910 176.000 0.043 0.000 0.936 81 Q CA -0.854 54.977 55.803 0.045 0.000 0.909 81 Q CB 1.240 29.989 28.738 0.017 0.000 1.253 81 Q HN 0.953 nan 8.270 nan 0.000 0.440 82 G N 2.165 110.982 108.800 0.028 0.000 2.355 82 G HA2 0.349 4.309 3.960 -0.000 0.000 0.276 82 G HA3 0.349 4.309 3.960 -0.000 0.000 0.276 82 G C -0.902 173.999 174.900 0.001 0.000 1.198 82 G CA -0.417 44.686 45.100 0.005 0.000 0.876 82 G HN 0.492 nan 8.290 nan 0.000 0.478 83 V N 4.355 124.262 119.914 -0.011 0.000 2.347 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 83 V C -0.060 176.025 176.094 -0.017 0.000 1.021 83 V CA -1.415 60.883 62.300 -0.004 0.000 0.847 83 V CB 1.217 33.043 31.823 0.005 0.000 0.990 83 V HN 0.702 nan 8.190 nan 0.000 0.444 84 N N 4.795 123.491 118.700 -0.005 0.000 2.475 84 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 84 N C 1.021 176.523 175.510 -0.014 0.000 1.169 84 N CA -0.133 52.912 53.050 -0.009 0.000 0.947 84 N CB 1.587 40.074 38.487 -0.001 0.000 1.061 84 N HN 0.855 nan 8.380 nan 0.000 0.466 85 L N 4.218 125.430 121.223 -0.020 0.000 2.353 85 L HA -0.096 4.244 4.340 -0.000 0.000 0.220 85 L C 1.948 178.799 176.870 -0.033 0.000 1.133 85 L CA 1.441 56.263 54.840 -0.029 0.000 0.798 85 L CB -0.905 41.146 42.059 -0.014 0.000 0.922 85 L HN 0.571 nan 8.230 nan 0.000 0.445 86 K N -0.678 119.712 120.400 -0.018 0.000 2.148 86 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 86 K C 1.326 177.919 176.600 -0.012 0.000 1.050 86 K CA 1.578 57.856 56.287 -0.015 0.000 0.942 86 K CB -0.476 32.022 32.500 -0.004 0.000 0.724 86 K HN 0.304 nan 8.250 nan 0.000 0.446 87 D N 0.799 121.198 120.400 -0.002 0.000 2.213 87 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 87 D C 1.905 178.215 176.300 0.016 0.000 0.961 87 D CA 0.605 54.619 54.000 0.024 0.000 0.853 87 D CB -0.067 40.757 40.800 0.040 0.000 0.967 87 D HN 0.159 nan 8.370 nan 0.000 0.496 88 L N 1.497 122.698 121.223 -0.037 0.000 2.017 88 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 88 L C 2.163 178.836 176.870 -0.328 0.000 1.073 88 L CA 1.864 56.612 54.840 -0.153 0.000 0.745 88 L CB -0.718 41.264 42.059 -0.129 0.000 0.894 88 L HN -0.051 nan 8.230 nan 0.000 0.432 89 A N -0.199 122.510 122.820 -0.185 0.000 1.978 89 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 89 A C 2.399 179.884 177.584 -0.164 0.000 1.170 89 A CA 1.731 53.664 52.037 -0.173 0.000 0.636 89 A CB -0.746 18.203 19.000 -0.085 0.000 0.810 89 A HN 0.604 nan 8.150 nan 0.000 0.448 90 R N -0.291 120.154 120.500 -0.091 0.000 2.249 90 R HA -0.214 4.126 4.340 -0.000 0.000 0.229 90 R C 1.054 177.375 176.300 0.035 0.000 1.104 90 R CA 2.203 58.312 56.100 0.015 0.000 0.876 90 R CB -0.813 29.564 30.300 0.127 0.000 0.871 90 R HN 0.583 nan 8.270 nan 0.000 0.426 91 F N -0.510 119.444 119.950 0.007 0.000 2.352 91 F HA 0.488 5.015 4.527 -0.000 0.000 0.304 91 F C 0.260 176.065 175.800 0.009 0.000 1.215 91 F CA -0.815 57.190 58.000 0.007 0.000 1.121 91 F CB 0.381 39.385 39.000 0.007 0.000 1.329 91 F HN 0.218 nan 8.300 nan 0.000 0.528 92 E N -1.389 118.897 120.200 0.143 0.000 2.437 92 E HA 0.538 4.888 4.350 -0.000 0.000 0.253 92 E C 0.211 176.878 176.600 0.112 0.000 0.905 92 E CA -0.481 55.927 56.400 0.013 0.000 0.871 92 E CB 1.684 31.397 29.700 0.021 0.000 1.649 92 E HN 0.996 nan 8.360 nan 0.000 0.422 93 G N 0.942 109.775 108.800 0.055 0.000 3.692 93 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 93 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 93 G C -0.259 174.668 174.900 0.046 0.000 1.733 93 G CA 0.408 45.547 45.100 0.066 0.000 1.144 93 G HN 0.580 nan 8.290 nan 0.000 0.602 94 E N -0.240 120.004 120.200 0.074 0.000 2.415 94 E HA 0.449 4.799 4.350 -0.000 0.000 0.302 94 E C -0.461 176.196 176.600 0.095 0.000 0.907 94 E CA -0.284 56.150 56.400 0.056 0.000 0.798 94 E CB 1.622 31.351 29.700 0.047 0.000 1.315 94 E HN 1.295 nan 8.360 nan 0.000 0.396 95 V N 1.639 121.596 119.914 0.071 0.000 2.567 95 V HA 0.854 4.974 4.120 -0.000 0.000 0.289 95 V C -0.031 176.116 176.094 0.089 0.000 1.049 95 V CA 0.299 62.673 62.300 0.122 0.000 0.969 95 V CB 1.150 32.998 31.823 0.041 0.000 0.995 95 V HN 0.708 nan 8.190 nan 0.000 0.471 96 T N 1.198 115.816 114.554 0.106 0.000 2.883 96 T HA 0.633 4.982 4.350 -0.000 0.000 0.296 96 T C -2.230 172.513 174.700 0.072 0.000 1.117 96 T CA -1.711 60.429 62.100 0.066 0.000 1.006 96 T CB 2.039 70.941 68.868 0.057 0.000 1.191 96 T HN 0.393 nan 8.240 nan 0.000 0.508 97 P HA -0.146 nan 4.420 nan 0.000 0.218 97 P C 1.320 178.667 177.300 0.079 0.000 1.154 97 P CA 1.387 64.531 63.100 0.075 0.000 0.872 97 P CB 0.174 31.931 31.700 0.095 0.000 0.790 98 E N -0.581 119.663 120.200 0.073 0.000 2.028 98 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 98 E C 1.796 178.421 176.600 0.043 0.000 0.988 98 E CA 1.221 57.657 56.400 0.060 0.000 0.799 98 E CB -1.199 28.532 29.700 0.052 0.000 0.755 98 E HN -0.054 nan 8.360 nan 0.000 0.447 99 L N 0.375 121.628 121.223 0.051 0.000 2.043 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 99 L C 2.344 179.224 176.870 0.018 0.000 1.075 99 L CA 1.239 56.094 54.840 0.025 0.000 0.752 99 L CB -1.122 40.992 42.059 0.091 0.000 0.891 99 L HN 0.262 nan 8.230 nan 0.000 0.432 100 L N -0.901 120.384 121.223 0.103 0.000 1.989 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 100 L C 2.702 179.603 176.870 0.051 0.000 1.071 100 L CA 1.739 56.653 54.840 0.123 0.000 0.749 100 L CB -1.344 40.790 42.059 0.125 0.000 0.890 100 L HN 0.254 nan 8.230 nan 0.000 0.431 101 V N -0.131 119.807 119.914 0.040 0.000 2.453 101 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 101 V C 2.686 178.779 176.094 -0.002 0.000 1.048 101 V CA 1.485 63.799 62.300 0.024 0.000 1.049 101 V CB -0.382 31.462 31.823 0.035 0.000 0.672 101 V HN 0.480 nan 8.190 nan 0.000 0.457 102 R N -0.087 120.404 120.500 -0.014 0.000 2.341 102 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 102 R C 1.412 177.669 176.300 -0.073 0.000 1.082 102 R CA 1.326 57.403 56.100 -0.038 0.000 1.017 102 R CB -0.226 30.049 30.300 -0.042 0.000 0.860 102 R HN 0.627 nan 8.270 nan 0.000 0.473 103 A N -2.407 120.363 122.820 -0.085 0.000 2.653 103 A HA 0.414 4.734 4.320 -0.000 0.000 0.248 103 A C 0.953 178.496 177.584 -0.068 0.000 1.211 103 A CA 0.253 52.215 52.037 -0.125 0.000 0.991 103 A CB 1.045 19.874 19.000 -0.285 0.000 1.252 103 A HN 0.403 nan 8.150 nan 0.000 0.593 104 G N -0.954 107.830 108.800 -0.027 0.000 3.768 104 G HA2 0.135 4.095 3.960 -0.000 0.000 0.214 104 G HA3 0.135 4.095 3.960 -0.000 0.000 0.214 104 G C -0.260 174.649 174.900 0.014 0.000 1.058 104 G CA 0.004 45.102 45.100 -0.003 0.000 0.890 104 G HN 0.290 nan 8.290 nan 0.000 0.393 105 L N 0.788 122.029 121.223 0.030 0.000 2.331 105 L HA 0.875 5.215 4.340 -0.000 0.000 0.268 105 L C 1.379 178.268 176.870 0.032 0.000 1.015 105 L CA -0.647 54.213 54.840 0.034 0.000 0.807 105 L CB 1.405 43.493 42.059 0.049 0.000 1.293 105 L HN 0.201 nan 8.230 nan 0.000 0.451 106 L N -0.640 120.600 121.223 0.028 0.000 3.965 106 L HA -0.316 4.024 4.340 -0.000 0.000 0.054 106 L C 0.619 177.503 176.870 0.023 0.000 4.217 106 L CA 1.552 56.408 54.840 0.027 0.000 0.722 106 L CB -0.943 41.138 42.059 0.038 0.000 3.465 106 L HN 0.886 nan 8.230 nan 0.000 0.992 107 K N 0.773 121.187 120.400 0.023 0.000 3.239 107 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 107 K C 0.629 177.242 176.600 0.022 0.000 1.049 107 K CA 1.417 57.715 56.287 0.017 0.000 0.769 107 K CB -0.995 31.511 32.500 0.009 0.000 1.305 107 K HN 0.573 nan 8.250 nan 0.000 0.469 108 K N -3.578 116.846 120.400 0.040 0.000 3.529 108 K HA -0.262 4.058 4.320 -0.000 0.000 0.313 108 K C 1.278 177.915 176.600 0.060 0.000 1.316 108 K CA 1.088 57.407 56.287 0.054 0.000 0.988 108 K CB -1.746 30.765 32.500 0.017 0.000 1.252 108 K HN 0.622 nan 8.250 nan 0.000 0.438 109 G N 0.328 109.152 108.800 0.041 0.000 2.516 109 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 109 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 109 G C 0.629 175.567 174.900 0.064 0.000 1.107 109 G CA 1.715 46.830 45.100 0.026 0.000 0.747 109 G HN 0.544 nan 8.290 nan 0.000 0.567 110 Y N -1.232 119.007 120.300 -0.101 0.000 2.845 110 Y HA -0.251 4.299 4.550 -0.000 0.000 0.477 110 Y C 0.495 176.237 175.900 -0.263 0.000 1.293 110 Y CA 1.404 59.420 58.100 -0.140 0.000 2.510 110 Y CB -0.889 37.476 38.460 -0.159 0.000 0.938 110 Y HN 0.233 nan 8.280 nan 0.000 0.515 111 R N 2.131 122.358 120.500 -0.454 0.000 2.204 111 R HA 0.450 4.790 4.340 -0.000 0.000 0.341 111 R C -0.335 175.856 176.300 -0.182 0.000 1.035 111 R CA -0.437 55.234 56.100 -0.714 0.000 0.887 111 R CB 0.510 30.212 30.300 -0.996 0.000 1.114 111 R HN 0.484 nan 8.270 nan 0.000 0.473 112 L N 2.654 123.886 121.223 0.016 0.000 2.305 112 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 112 L C -0.052 176.865 176.870 0.078 0.000 1.085 112 L CA -0.132 54.767 54.840 0.099 0.000 0.813 112 L CB 0.612 42.745 42.059 0.124 0.000 1.157 112 L HN 0.452 nan 8.230 nan 0.000 0.436 113 K N 6.012 126.406 120.400 -0.011 0.000 2.756 113 K HA 0.282 4.602 4.320 -0.000 0.000 0.218 113 K C -0.925 175.583 176.600 -0.154 0.000 1.057 113 K CA -0.769 55.454 56.287 -0.106 0.000 1.056 113 K CB 0.484 32.957 32.500 -0.044 0.000 1.235 113 K HN 0.488 nan 8.250 nan 0.000 0.547 114 I N 3.262 123.664 120.570 -0.281 0.000 2.775 114 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 114 I C -0.163 175.872 176.117 -0.137 0.000 1.203 114 I CA -0.115 61.057 61.300 -0.214 0.000 1.433 114 I CB -0.497 37.333 38.000 -0.282 0.000 1.354 114 I HN 0.468 nan 8.210 nan 0.000 0.579 115 L N 2.589 123.778 121.223 -0.057 0.000 2.910 115 L HA 1.079 5.419 4.340 -0.000 0.000 0.271 115 L C 0.154 177.022 176.870 -0.004 0.000 1.056 115 L CA -0.251 54.579 54.840 -0.017 0.000 1.006 115 L CB 0.519 42.565 42.059 -0.022 0.000 1.589 115 L HN 1.382 nan 8.230 nan 0.000 0.365 116 G N -0.227 108.575 108.800 0.003 0.000 2.741 116 G HA2 0.133 4.093 3.960 -0.000 0.000 0.222 116 G HA3 0.133 4.093 3.960 -0.000 0.000 0.222 116 G C -0.727 174.176 174.900 0.005 0.000 1.364 116 G CA 0.198 45.300 45.100 0.002 0.000 0.866 116 G HN 1.269 nan 8.290 nan 0.000 0.555 117 E N -0.190 120.012 120.200 0.003 0.000 2.280 117 E HA 0.812 5.162 4.350 -0.000 0.000 0.264 117 E C 0.873 177.473 176.600 0.000 0.000 1.064 117 E CA 0.094 56.495 56.400 0.002 0.000 0.900 117 E CB 1.308 31.009 29.700 0.002 0.000 1.123 117 E HN 2.245 nan 8.360 nan 0.000 0.418 118 G N -0.014 108.786 108.800 -0.000 0.000 2.347 118 G HA2 0.213 4.173 3.960 -0.000 0.000 0.224 118 G HA3 0.213 4.173 3.960 -0.000 0.000 0.224 118 G C -1.482 173.415 174.900 -0.004 0.000 1.318 118 G CA -0.824 44.274 45.100 -0.003 0.000 1.016 118 G HN 0.421 nan 8.290 nan 0.000 0.469 119 E N 0.223 120.417 120.200 -0.009 0.000 2.274 119 E HA 0.613 4.963 4.350 -0.000 0.000 0.269 119 E C 0.019 176.610 176.600 -0.017 0.000 0.891 119 E CA -0.146 56.248 56.400 -0.010 0.000 0.784 119 E CB 1.646 31.340 29.700 -0.010 0.000 1.225 119 E HN 1.092 nan 8.360 nan 0.000 0.412 120 A N 3.288 126.101 122.820 -0.013 0.000 2.450 120 A HA 0.253 4.573 4.320 -0.000 0.000 0.255 120 A C 0.249 177.818 177.584 -0.026 0.000 1.096 120 A CA -0.145 51.882 52.037 -0.016 0.000 0.778 120 A CB 0.169 19.167 19.000 -0.003 0.000 1.031 120 A HN 0.252 nan 8.150 nan 0.000 0.494 121 K N 3.193 123.568 120.400 -0.042 0.000 2.270 121 K HA 0.303 4.623 4.320 -0.000 0.000 0.276 121 K C -1.724 174.856 176.600 -0.033 0.000 1.023 121 K CA -2.106 54.154 56.287 -0.046 0.000 0.955 121 K CB 0.634 33.088 32.500 -0.077 0.000 0.975 121 K HN 0.405 nan 8.250 nan 0.000 0.471 122 P HA -0.102 nan 4.420 nan 0.000 0.250 122 P C -0.044 177.245 177.300 -0.018 0.000 1.239 122 P CA 0.499 63.588 63.100 -0.019 0.000 0.756 122 P CB -0.387 31.305 31.700 -0.015 0.000 1.013 123 L N -2.592 118.616 121.223 -0.025 0.000 2.456 123 L HA 0.436 4.776 4.340 -0.000 0.000 0.257 123 L C 0.372 177.237 176.870 -0.007 0.000 1.162 123 L CA -0.979 53.849 54.840 -0.021 0.000 0.808 123 L CB 0.655 42.688 42.059 -0.044 0.000 1.136 123 L HN -0.308 nan 8.230 nan 0.000 0.466 124 K N 0.800 121.202 120.400 0.003 0.000 2.295 124 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 124 K C -1.015 175.605 176.600 0.034 0.000 1.011 124 K CA -0.367 55.931 56.287 0.019 0.000 0.953 124 K CB 1.408 33.919 32.500 0.019 0.000 0.956 124 K HN 0.541 nan 8.250 nan 0.000 0.477 125 V N 5.486 125.446 119.914 0.076 0.000 2.568 125 V HA 0.202 4.322 4.120 -0.000 0.000 0.276 125 V C -1.162 175.036 176.094 0.173 0.000 1.002 125 V CA -0.745 61.618 62.300 0.105 0.000 0.879 125 V CB 1.455 33.356 31.823 0.129 0.000 1.040 125 V HN 0.486 nan 8.190 nan 0.000 0.457 126 V N 6.582 126.551 119.914 0.093 0.000 2.555 126 V HA 0.857 4.977 4.120 -0.000 0.000 0.286 126 V C 0.777 176.868 176.094 -0.006 0.000 1.044 126 V CA 0.878 63.222 62.300 0.072 0.000 1.026 126 V CB 0.801 32.635 31.823 0.018 0.000 0.981 126 V HN 1.173 nan 8.190 nan 0.000 0.480 127 A N 3.073 125.868 122.820 -0.042 0.000 2.529 127 A HA 0.642 4.962 4.320 -0.000 0.000 0.296 127 A C 0.294 177.755 177.584 -0.205 0.000 1.205 127 A CA -0.446 51.469 52.037 -0.204 0.000 0.671 127 A CB 1.027 19.683 19.000 -0.574 0.000 1.301 127 A HN 0.786 nan 8.150 nan 0.000 0.450 128 H N -0.574 118.444 119.070 -0.087 0.000 2.639 128 H HA 0.529 5.085 4.556 -0.000 0.000 0.267 128 H C 0.419 175.752 175.328 0.009 0.000 0.958 128 H CA 1.253 57.319 56.048 0.031 0.000 1.221 128 H CB 0.978 30.827 29.762 0.146 0.000 1.446 128 H HN 0.960 nan 8.280 nan 0.000 0.512 129 A N 0.549 123.352 122.820 -0.027 0.000 2.573 129 A HA 0.446 4.766 4.320 -0.000 0.000 0.299 129 A C -1.803 175.684 177.584 -0.162 0.000 1.060 129 A CA -0.666 51.354 52.037 -0.029 0.000 0.736 129 A CB 0.233 19.122 19.000 -0.184 0.000 1.280 129 A HN 0.060 nan 8.150 nan 0.000 0.401 130 F N 1.349 121.269 119.950 -0.050 0.000 2.443 130 F HA 0.629 5.156 4.527 -0.000 0.000 0.335 130 F C 1.175 176.946 175.800 -0.047 0.000 1.104 130 F CA -0.530 57.447 58.000 -0.040 0.000 1.013 130 F CB 2.271 41.251 39.000 -0.033 0.000 1.136 130 F HN 0.573 nan 8.300 nan 0.000 0.470 131 S N 1.852 117.617 115.700 0.107 0.000 2.572 131 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 131 S C 1.296 175.939 174.600 0.073 0.000 1.341 131 S CA -0.604 57.630 58.200 0.056 0.000 1.043 131 S CB 0.799 64.015 63.200 0.026 0.000 0.887 131 S HN 0.619 nan 8.310 nan 0.000 0.516 132 K N 2.575 122.997 120.400 0.036 0.000 2.034 132 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 132 K C 2.482 179.096 176.600 0.024 0.000 1.051 132 K CA 2.251 58.551 56.287 0.022 0.000 0.931 132 K CB -0.994 31.510 32.500 0.007 0.000 0.715 132 K HN 0.758 nan 8.250 nan 0.000 0.446 133 S N 0.280 115.994 115.700 0.022 0.000 2.368 133 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 133 S C 2.260 176.879 174.600 0.031 0.000 1.030 133 S CA 1.150 59.361 58.200 0.019 0.000 0.999 133 S CB -0.634 62.574 63.200 0.013 0.000 0.844 133 S HN 0.282 nan 8.310 nan 0.000 0.459 134 A N 2.477 125.329 122.820 0.054 0.000 1.902 134 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 134 A C 2.288 179.936 177.584 0.107 0.000 1.181 134 A CA 1.405 53.491 52.037 0.082 0.000 0.623 134 A CB -0.967 18.096 19.000 0.104 0.000 0.818 134 A HN 0.488 nan 8.150 nan 0.000 0.443 135 L N -0.030 121.259 121.223 0.109 0.000 2.021 135 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 135 L C 2.322 179.180 176.870 -0.021 0.000 1.074 135 L CA 2.533 57.386 54.840 0.021 0.000 0.760 135 L CB -1.029 41.013 42.059 -0.027 0.000 0.889 135 L HN 0.434 nan 8.230 nan 0.000 0.433 136 E N -0.109 120.087 120.200 -0.007 0.000 2.046 136 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 136 E C 2.094 178.689 176.600 -0.010 0.000 0.982 136 E CA 0.771 57.161 56.400 -0.017 0.000 0.800 136 E CB -0.233 29.460 29.700 -0.012 0.000 0.756 136 E HN 0.505 nan 8.360 nan 0.000 0.449 137 K N 0.707 121.109 120.400 0.004 0.000 2.074 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 137 K C 2.282 178.883 176.600 0.002 0.000 1.048 137 K CA 1.539 57.829 56.287 0.004 0.000 0.926 137 K CB -0.289 32.217 32.500 0.011 0.000 0.713 137 K HN 0.101 nan 8.250 nan 0.000 0.444 138 L N -0.159 121.070 121.223 0.010 0.000 2.270 138 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 138 L C 2.044 178.902 176.870 -0.021 0.000 1.104 138 L CA 1.360 56.204 54.840 0.006 0.000 0.804 138 L CB -0.226 41.861 42.059 0.046 0.000 0.937 138 L HN -0.116 nan 8.230 nan 0.000 0.450 139 K N 0.764 121.141 120.400 -0.038 0.000 2.032 139 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 139 K C 1.312 177.890 176.600 -0.037 0.000 1.048 139 K CA 1.310 57.564 56.287 -0.054 0.000 0.927 139 K CB -0.277 32.187 32.500 -0.061 0.000 0.712 139 K HN 0.498 nan 8.250 nan 0.000 0.441 140 A N -0.380 122.425 122.820 -0.026 0.000 3.117 140 A HA 0.438 4.758 4.320 -0.000 0.000 0.255 140 A C 0.422 177.996 177.584 -0.017 0.000 1.583 140 A CA 0.607 52.631 52.037 -0.021 0.000 1.234 140 A CB -0.287 18.703 19.000 -0.017 0.000 1.076 140 A HN 0.411 nan 8.150 nan 0.000 0.653 141 A N -1.726 121.083 122.820 -0.019 0.000 2.380 141 A HA 0.507 4.827 4.320 -0.000 0.000 0.178 141 A C 0.797 178.371 177.584 -0.017 0.000 2.395 141 A CA 0.869 52.896 52.037 -0.016 0.000 1.371 141 A CB -0.519 18.472 19.000 -0.014 0.000 1.141 141 A HN 1.911 nan 8.150 nan 0.000 0.399 142 G N -1.170 107.618 108.800 -0.020 0.000 2.570 142 G HA2 0.608 4.568 3.960 -0.000 0.000 0.310 142 G HA3 0.608 4.568 3.960 -0.000 0.000 0.310 142 G C -0.284 174.599 174.900 -0.028 0.000 1.266 142 G CA 0.290 45.378 45.100 -0.020 0.000 0.825 142 G HN 1.234 nan 8.290 nan 0.000 0.483 143 G N -0.767 108.020 108.800 -0.023 0.000 2.400 143 G HA2 0.646 4.606 3.960 -0.000 0.000 0.333 143 G HA3 0.646 4.606 3.960 -0.000 0.000 0.333 143 G C -0.851 174.030 174.900 -0.031 0.000 1.143 143 G CA -0.410 44.670 45.100 -0.033 0.000 0.914 143 G HN 0.828 nan 8.290 nan 0.000 0.480 144 E N 1.365 121.517 120.200 -0.080 0.000 2.361 144 E HA 0.435 4.785 4.350 -0.000 0.000 0.270 144 E C -2.947 173.553 176.600 -0.167 0.000 0.911 144 E CA -1.553 54.768 56.400 -0.131 0.000 0.818 144 E CB 2.305 31.784 29.700 -0.367 0.000 1.332 144 E HN 0.341 nan 8.360 nan 0.000 0.402 145 P HA 0.332 nan 4.420 nan 0.000 0.287 145 P C -0.703 176.663 177.300 0.110 0.000 1.279 145 P CA -0.803 62.301 63.100 0.007 0.000 0.867 145 P CB 1.500 33.217 31.700 0.029 0.000 1.127 146 V N 1.570 121.523 119.914 0.065 0.000 3.556 146 V HA 0.262 4.382 4.120 -0.000 0.000 0.292 146 V C 0.272 176.386 176.094 0.033 0.000 1.030 146 V CA -0.712 61.662 62.300 0.124 0.000 1.009 146 V CB 0.757 32.618 31.823 0.062 0.000 1.242 146 V HN 0.499 nan 8.190 nan 0.000 0.431 147 L N 2.072 123.280 121.223 -0.025 0.000 2.473 147 L HA 0.199 4.539 4.340 -0.000 0.000 0.265 147 L C 1.250 178.055 176.870 -0.107 0.000 1.243 147 L CA 0.243 54.959 54.840 -0.207 0.000 0.822 147 L CB -0.849 41.070 42.059 -0.234 0.000 1.101 147 L HN 0.517 nan 8.230 nan 0.000 0.507 148 L N -2.083 119.062 121.223 -0.131 0.000 1.943 148 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 148 L C 1.631 178.510 176.870 0.015 0.000 1.074 148 L CA 2.326 57.148 54.840 -0.029 0.000 0.759 148 L CB -1.800 40.261 42.059 0.004 0.000 0.888 148 L HN 1.073 nan 8.230 nan 0.000 0.433 149 E N -1.095 119.136 120.200 0.051 0.000 2.142 149 E HA 0.266 4.616 4.350 -0.000 0.000 0.282 149 E C -0.070 176.596 176.600 0.109 0.000 1.062 149 E CA 0.641 57.086 56.400 0.074 0.000 2.109 149 E CB -0.840 28.893 29.700 0.055 0.000 2.783 149 E HN 0.503 nan 8.360 nan 0.000 1.124 150 A N 0.000 122.883 122.820 0.105 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.108 52.037 0.119 0.000 0.836 150 A CB 0.000 19.052 19.000 0.087 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486