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 3dtp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGDDEKKEKK KKSKKKAEEE GGDAPAAPPA PKPPSQKRRA QRSGSNVFAM DATA SEQUENCE FTQHQVQEFK EAFQLIDQDK DGFISKNDIR ATFDSLGRLC TEQELDSMVA DATA SEQUENCE EAPGPINFTM FLTIFGDRIA GTDEEDVIVN AFNLFDEGDG KCKEETLKRS DATA SEQUENCE LTTWGEKFSQ DEVDQALSEA PIDGNGLIDI KKFAQILTKG AKEEGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 G N 2.082 110.882 108.800 -0.001 0.000 2.147 2 G HA2 -0.317 nan 3.960 nan 0.000 0.244 2 G HA3 -0.317 nan 3.960 nan 0.000 0.244 2 G C -1.219 173.681 174.900 -0.001 0.000 1.005 2 G CA 0.456 45.555 45.100 -0.001 0.000 0.713 2 G HN 0.373 8.662 8.290 -0.001 0.000 0.515 3 D N -1.472 118.928 120.400 -0.001 0.000 2.504 3 D HA 0.079 nan 4.640 nan 0.000 0.276 3 D C 0.496 176.795 176.300 -0.001 0.000 1.073 3 D CA 1.675 55.674 54.000 -0.001 0.000 0.905 3 D CB 1.192 41.992 40.800 -0.001 0.000 1.350 3 D HN -0.087 8.273 8.370 -0.001 0.009 0.496 4 D N 0.324 120.724 120.400 -0.001 0.000 2.178 4 D HA -0.302 nan 4.640 nan 0.000 0.201 4 D C 1.860 178.160 176.300 -0.001 0.000 0.980 4 D CA 3.954 57.953 54.000 -0.001 0.000 0.842 4 D CB -0.432 40.368 40.800 -0.001 0.000 0.948 4 D HN 0.390 8.759 8.370 -0.001 0.000 0.472 5 E N -1.594 118.605 120.200 -0.002 0.000 2.070 5 E HA -0.392 nan 4.350 nan 0.000 0.197 5 E C 1.849 178.448 176.600 -0.002 0.000 1.004 5 E CA 2.584 58.983 56.400 -0.002 0.000 0.805 5 E CB -0.696 29.003 29.700 -0.002 0.000 0.744 5 E HN 0.571 8.930 8.360 -0.001 0.000 0.451 6 K N -1.257 119.142 120.400 -0.002 0.000 2.296 6 K HA -0.159 nan 4.320 nan 0.000 0.200 6 K C 2.239 178.838 176.600 -0.002 0.000 1.048 6 K CA 1.798 58.084 56.287 -0.002 0.000 0.966 6 K CB -0.056 32.443 32.500 -0.002 0.000 0.754 6 K HN -0.365 7.743 8.250 -0.002 0.140 0.466 7 K N -0.362 120.037 120.400 -0.001 0.000 2.032 7 K HA -0.357 nan 4.320 nan 0.000 0.209 7 K C 2.843 179.443 176.600 -0.001 0.000 1.048 7 K CA 3.939 60.226 56.287 -0.001 0.000 0.927 7 K CB -0.339 32.161 32.500 -0.000 0.000 0.712 7 K HN -0.025 8.118 8.250 -0.001 0.106 0.441 8 E N -1.551 118.648 120.200 -0.002 0.000 2.268 8 E HA -0.202 nan 4.350 nan 0.000 0.195 8 E C 1.294 177.892 176.600 -0.003 0.000 0.995 8 E CA 2.474 58.873 56.400 -0.002 0.000 0.836 8 E CB -0.775 28.923 29.700 -0.003 0.000 0.763 8 E HN -0.302 8.039 8.360 -0.002 0.018 0.491 9 K N -3.467 116.930 120.400 -0.004 0.000 2.519 9 K HA -0.222 nan 4.320 nan 0.000 0.196 9 K C 1.839 178.436 176.600 -0.005 0.000 1.041 9 K CA 1.614 57.898 56.287 -0.005 0.000 0.954 9 K CB -0.849 31.648 32.500 -0.004 0.000 0.774 9 K HN -0.456 7.750 8.250 -0.003 0.042 0.480 10 K N -2.169 118.229 120.400 -0.004 0.000 2.404 10 K HA 0.057 nan 4.320 nan 0.000 0.194 10 K C 1.042 177.640 176.600 -0.004 0.000 1.023 10 K CA 0.837 57.122 56.287 -0.003 0.000 1.094 10 K CB 0.041 32.540 32.500 -0.002 0.000 0.841 10 K HN -0.655 7.499 8.250 -0.003 0.093 0.523 11 K N -1.688 118.709 120.400 -0.005 0.000 2.459 11 K HA -0.042 nan 4.320 nan 0.000 0.193 11 K C 1.325 177.918 176.600 -0.012 0.000 1.030 11 K CA 1.055 57.338 56.287 -0.007 0.000 1.026 11 K CB -0.123 32.374 32.500 -0.006 0.000 0.809 11 K HN -0.585 7.662 8.250 -0.005 0.000 0.504 12 K N 1.417 121.809 120.400 -0.013 0.000 2.052 12 K HA -0.370 nan 4.320 nan 0.000 0.215 12 K C 1.531 178.117 176.600 -0.022 0.000 1.053 12 K CA 3.445 59.721 56.287 -0.019 0.000 0.934 12 K CB -0.277 32.214 32.500 -0.016 0.000 0.717 12 K HN 0.078 8.296 8.250 -0.011 0.025 0.450 13 S N -2.296 113.395 115.700 -0.016 0.000 2.374 13 S HA -0.276 nan 4.470 nan 0.000 0.227 13 S C 1.911 176.502 174.600 -0.016 0.000 1.037 13 S CA 3.268 61.460 58.200 -0.014 0.000 1.024 13 S CB -0.406 62.790 63.200 -0.007 0.000 0.861 13 S HN 0.116 8.418 8.310 -0.012 0.000 0.456 14 K N -0.445 119.947 120.400 -0.012 0.000 2.283 14 K HA -0.182 nan 4.320 nan 0.000 0.202 14 K C 1.494 178.085 176.600 -0.015 0.000 1.048 14 K CA 2.137 58.419 56.287 -0.007 0.000 0.948 14 K CB -0.000 32.498 32.500 -0.002 0.000 0.742 14 K HN -0.517 7.550 8.250 -0.012 0.175 0.458 15 K N -4.446 115.936 120.400 -0.030 0.000 2.483 15 K HA 0.211 nan 4.320 nan 0.000 0.206 15 K C -0.867 175.686 176.600 -0.078 0.000 1.086 15 K CA -0.412 55.843 56.287 -0.053 0.000 1.052 15 K CB 1.357 33.822 32.500 -0.059 0.000 0.904 15 K HN -0.288 7.945 8.250 -0.030 0.000 0.557 16 K N -0.911 119.450 120.400 -0.065 0.000 4.085 16 K HA 0.081 nan 4.320 nan 0.000 0.195 16 K C 0.616 177.180 176.600 -0.059 0.000 1.134 16 K CA 0.198 56.439 56.287 -0.077 0.000 1.809 16 K CB 0.375 32.830 32.500 -0.075 0.000 2.561 16 K HN -0.394 7.741 8.250 -0.048 0.086 0.604 17 A N -0.616 122.179 122.820 -0.041 0.000 1.903 17 A HA 0.042 nan 4.320 nan 0.000 0.213 17 A C 2.496 180.070 177.584 -0.017 0.000 1.185 17 A CA 2.556 54.576 52.037 -0.029 0.000 0.628 17 A CB -0.859 18.131 19.000 -0.018 0.000 0.830 17 A HN 0.431 8.559 8.150 -0.035 0.000 0.446 18 E N -1.111 119.080 120.200 -0.014 0.000 2.171 18 E HA -0.378 nan 4.350 nan 0.000 0.197 18 E C 2.016 178.617 176.600 0.002 0.000 0.997 18 E CA 3.573 59.970 56.400 -0.004 0.000 0.810 18 E CB -0.832 28.866 29.700 -0.005 0.000 0.738 18 E HN 0.416 8.730 8.360 -0.019 0.034 0.467 19 E N -2.703 117.497 120.200 0.001 0.000 2.478 19 E HA -0.153 nan 4.350 nan 0.000 0.198 19 E C 1.178 177.795 176.600 0.028 0.000 1.046 19 E CA 1.568 57.977 56.400 0.015 0.000 0.870 19 E CB -1.006 28.702 29.700 0.014 0.000 0.818 19 E HN -0.118 8.205 8.360 -0.010 0.032 0.527 20 E N -1.120 119.091 120.200 0.017 0.000 2.280 20 E HA 0.144 nan 4.350 nan 0.000 0.197 20 E C 0.721 177.333 176.600 0.019 0.000 0.913 20 E CA 0.508 56.924 56.400 0.027 0.000 0.995 20 E CB 1.174 30.888 29.700 0.024 0.000 0.991 20 E HN 0.138 8.371 8.360 0.002 0.128 0.484 21 G N -0.123 108.683 108.800 0.010 0.000 3.986 21 G HA2 0.409 nan 3.960 nan 0.000 0.343 21 G HA3 0.409 nan 3.960 nan 0.000 0.343 21 G C 0.334 175.236 174.900 0.004 0.000 1.413 21 G CA -1.001 44.103 45.100 0.007 0.000 1.143 21 G HN 0.114 8.278 8.290 0.005 0.128 0.488 22 G N 4.440 113.244 108.800 0.006 0.000 2.517 22 G HA2 -0.433 nan 3.960 nan 0.000 0.222 22 G HA3 -0.433 nan 3.960 nan 0.000 0.222 22 G C -0.018 174.884 174.900 0.003 0.000 1.109 22 G CA 1.862 46.964 45.100 0.004 0.000 0.746 22 G HN -0.173 8.122 8.290 0.008 0.000 0.576 23 D N 1.780 122.183 120.400 0.004 0.000 2.204 23 D HA -0.247 nan 4.640 nan 0.000 0.189 23 D C 0.268 176.569 176.300 0.002 0.000 1.006 23 D CA 1.443 55.445 54.000 0.003 0.000 0.855 23 D CB -0.326 40.476 40.800 0.003 0.000 0.946 23 D HN 0.101 8.492 8.370 0.005 -0.018 0.448 24 A N 0.152 122.973 122.820 0.002 0.000 2.506 24 A HA 0.245 nan 4.320 nan 0.000 0.320 24 A C -2.075 175.509 177.584 -0.000 0.000 1.424 24 A CA -2.525 49.513 52.037 0.001 0.000 1.044 24 A CB 0.262 19.262 19.000 0.001 0.000 1.140 24 A HN -0.463 7.573 8.150 0.002 0.115 0.538 25 P HA -0.058 nan 4.420 nan 0.000 0.271 25 P C -1.159 176.139 177.300 -0.002 0.000 1.220 25 P CA -0.133 62.966 63.100 -0.001 0.000 0.768 25 P CB 0.861 32.561 31.700 0.000 0.000 0.848 26 A N 3.603 126.421 122.820 -0.003 0.000 2.524 26 A HA -0.079 nan 4.320 nan 0.000 0.250 26 A C -0.606 176.976 177.584 -0.002 0.000 1.078 26 A CA 0.455 52.490 52.037 -0.004 0.000 0.761 26 A CB 0.371 19.369 19.000 -0.003 0.000 1.012 26 A HN 0.235 8.383 8.150 -0.003 0.000 0.500 27 A N 4.924 127.742 122.820 -0.003 0.000 2.277 27 A HA 0.248 nan 4.320 nan 0.000 0.318 27 A C -2.611 174.972 177.584 -0.002 0.000 1.339 27 A CA -2.035 50.001 52.037 -0.002 0.000 0.875 27 A CB 0.037 19.036 19.000 -0.002 0.000 1.158 27 A HN 0.207 8.354 8.150 -0.004 0.000 0.514 28 P HA 0.231 nan 4.420 nan 0.000 0.261 28 P C -1.792 175.506 177.300 -0.002 0.000 1.203 28 P CA -0.045 63.054 63.100 -0.002 0.000 0.767 28 P CB 0.379 32.078 31.700 -0.001 0.000 0.785 29 P HA 0.165 nan 4.420 nan 0.000 0.327 29 P C -1.615 175.683 177.300 -0.002 0.000 1.215 29 P CA -1.348 61.750 63.100 -0.003 0.000 0.774 29 P CB 1.046 32.744 31.700 -0.003 0.000 1.837 30 A N -2.898 119.921 122.820 -0.003 0.000 2.745 30 A HA -0.076 nan 4.320 nan 0.000 0.296 30 A C -1.680 175.903 177.584 -0.002 0.000 1.500 30 A CA -0.064 51.971 52.037 -0.003 0.000 0.766 30 A CB -1.466 17.532 19.000 -0.003 0.000 1.030 30 A HN -0.018 8.130 8.150 -0.003 0.000 0.489 31 P HA 0.022 nan 4.420 nan 0.000 0.267 31 P C 0.142 177.441 177.300 -0.002 0.000 1.209 31 P CA -0.583 62.516 63.100 -0.002 0.000 0.763 31 P CB 0.537 32.236 31.700 -0.002 0.000 0.816 32 K N 3.184 123.584 120.400 -0.001 0.000 2.097 32 K HA -0.290 nan 4.320 nan 0.000 0.214 32 K C -1.765 174.834 176.600 -0.001 0.000 1.052 32 K CA 3.699 59.985 56.287 -0.001 0.000 0.932 32 K CB -1.553 30.947 32.500 -0.001 0.000 0.716 32 K HN 0.358 8.607 8.250 -0.001 0.000 0.455 33 P HA 0.248 nan 4.420 nan 0.000 0.267 33 P C -1.939 175.360 177.300 -0.002 0.000 1.328 33 P CA -1.464 61.635 63.100 -0.002 0.000 0.990 33 P CB -0.662 31.037 31.700 -0.001 0.000 1.168 34 P HA 0.024 nan 4.420 nan 0.000 0.252 34 P C 0.175 177.474 177.300 -0.003 0.000 1.265 34 P CA 0.688 63.786 63.100 -0.002 0.000 0.775 34 P CB -0.284 31.415 31.700 -0.002 0.000 1.128 35 S N -1.039 114.660 115.700 -0.002 0.000 2.402 35 S HA -0.283 nan 4.470 nan 0.000 0.229 35 S C 1.669 176.267 174.600 -0.003 0.000 1.021 35 S CA 2.026 60.225 58.200 -0.003 0.000 0.974 35 S CB -0.452 62.746 63.200 -0.002 0.000 0.800 35 S HN -0.209 7.997 8.310 -0.002 0.102 0.484 36 Q N 1.201 121.000 119.800 -0.002 0.000 2.135 36 Q HA -0.271 nan 4.340 nan 0.000 0.204 36 Q C 1.268 177.266 176.000 -0.003 0.000 0.981 36 Q CA 2.710 58.511 55.803 -0.002 0.000 0.856 36 Q CB 0.221 28.957 28.738 -0.002 0.000 0.902 36 Q HN -0.139 8.106 8.270 -0.002 0.024 0.425 37 K N -3.681 116.717 120.400 -0.003 0.000 2.591 37 K HA -0.045 nan 4.320 nan 0.000 0.197 37 K C 1.103 177.701 176.600 -0.004 0.000 1.026 37 K CA 0.375 56.660 56.287 -0.003 0.000 1.127 37 K CB -1.269 31.229 32.500 -0.003 0.000 0.871 37 K HN -0.082 8.166 8.250 -0.003 0.000 0.507 38 R N -0.574 119.924 120.500 -0.004 0.000 2.320 38 R HA -0.097 nan 4.340 nan 0.000 0.211 38 R C 0.974 177.271 176.300 -0.004 0.000 0.931 38 R CA 1.361 57.458 56.100 -0.004 0.000 1.071 38 R CB -0.496 29.802 30.300 -0.004 0.000 1.025 38 R HN -0.159 7.983 8.270 -0.003 0.125 0.495 39 R N -1.844 118.654 120.500 -0.004 0.000 2.290 39 R HA 0.049 nan 4.340 nan 0.000 0.197 39 R C -0.458 175.840 176.300 -0.003 0.000 0.913 39 R CA 0.379 56.477 56.100 -0.003 0.000 1.040 39 R CB 0.485 30.783 30.300 -0.003 0.000 0.992 39 R HN -0.437 7.741 8.270 -0.003 0.091 0.500 40 A N 0.794 123.612 122.820 -0.004 0.000 3.016 40 A HA 0.222 nan 4.320 nan 0.000 0.303 40 A C -0.844 176.738 177.584 -0.004 0.000 1.507 40 A CA -0.519 51.516 52.037 -0.004 0.000 1.196 40 A CB -0.990 18.008 19.000 -0.004 0.000 1.169 40 A HN -0.566 7.520 8.150 -0.004 0.062 0.544 41 Q N 0.857 120.654 119.800 -0.004 0.000 2.348 41 Q HA 0.206 nan 4.340 nan 0.000 0.271 41 Q C -0.068 175.929 176.000 -0.004 0.000 1.067 41 Q CA -0.622 55.178 55.803 -0.005 0.000 0.839 41 Q CB 2.993 31.728 28.738 -0.006 0.000 1.354 41 Q HN -0.278 7.990 8.270 -0.004 0.000 0.447 42 R N 2.201 122.698 120.500 -0.005 0.000 3.785 42 R HA 0.270 nan 4.340 nan 0.000 0.255 42 R C -0.239 176.059 176.300 -0.005 0.000 1.485 42 R CA -0.705 55.392 56.100 -0.004 0.000 1.555 42 R CB -1.645 28.653 30.300 -0.003 0.000 1.362 42 R HN 0.293 8.560 8.270 -0.006 0.000 0.702 43 S N 2.507 118.204 115.700 -0.005 0.000 2.686 43 S HA -0.043 nan 4.470 nan 0.000 0.324 43 S C 0.426 175.022 174.600 -0.008 0.000 1.172 43 S CA 0.056 58.252 58.200 -0.007 0.000 1.127 43 S CB -0.803 62.393 63.200 -0.007 0.000 1.338 43 S HN 0.276 8.583 8.310 -0.005 0.000 0.547 44 G N 4.174 112.969 108.800 -0.009 0.000 2.519 44 G HA2 -0.193 nan 3.960 nan 0.000 0.229 44 G HA3 -0.193 nan 3.960 nan 0.000 0.229 44 G C -0.864 174.029 174.900 -0.012 0.000 1.333 44 G CA -0.322 44.771 45.100 -0.012 0.000 0.939 44 G HN -0.138 8.147 8.290 -0.009 0.000 0.501 45 S N 1.100 116.793 115.700 -0.012 0.000 4.139 45 S HA 0.036 nan 4.470 nan 0.000 0.215 45 S C -0.987 173.604 174.600 -0.015 0.000 1.390 45 S CA 0.309 58.504 58.200 -0.008 0.000 0.885 45 S CB -0.401 62.795 63.200 -0.006 0.000 1.560 45 S HN 0.063 8.364 8.310 -0.014 0.000 0.449 46 N N 1.878 120.566 118.700 -0.019 0.000 2.324 46 N HA 0.177 nan 4.740 nan 0.000 0.285 46 N C -1.653 173.833 175.510 -0.039 0.000 1.076 46 N CA 0.530 53.558 53.050 -0.037 0.000 0.864 46 N CB 1.665 40.116 38.487 -0.060 0.000 1.632 46 N HN -0.403 7.932 8.380 -0.015 0.036 0.478 47 V N 3.124 123.009 119.914 -0.048 0.000 3.130 47 V HA 0.238 nan 4.120 nan 0.000 0.308 47 V C -1.047 174.995 176.094 -0.088 0.000 1.572 47 V CA -0.727 61.547 62.300 -0.044 0.000 1.012 47 V CB 1.017 32.871 31.823 0.051 0.000 1.052 47 V HN 0.198 8.360 8.190 -0.047 0.000 0.478 48 F N -0.420 119.538 119.950 0.013 0.000 2.532 48 F HA 0.030 nan 4.527 nan 0.000 0.323 48 F C 0.208 176.022 175.800 0.023 0.000 1.234 48 F CA 0.475 58.483 58.000 0.014 0.000 1.323 48 F CB 0.819 39.826 39.000 0.011 0.000 1.183 48 F HN 0.050 8.522 8.300 0.288 0.000 0.589 49 A N 1.002 123.973 122.820 0.251 0.000 2.569 49 A HA -0.195 nan 4.320 nan 0.000 0.288 49 A C -0.689 176.984 177.584 0.149 0.000 1.326 49 A CA 0.683 52.812 52.037 0.152 0.000 0.978 49 A CB -0.572 18.504 19.000 0.128 0.000 1.054 49 A HN 0.300 8.656 8.150 0.344 0.000 0.558 50 M N 4.490 124.175 119.600 0.141 0.000 2.101 50 M HA -0.281 nan 4.480 nan 0.000 0.259 50 M C 0.806 177.219 176.300 0.188 0.000 1.083 50 M CA 2.432 57.817 55.300 0.141 0.000 1.114 50 M CB 0.546 33.218 32.600 0.120 0.000 1.281 50 M HN -0.240 8.123 8.290 0.121 0.000 0.422 51 F N 0.070 120.033 119.950 0.023 0.000 2.512 51 F HA -0.091 nan 4.527 nan 0.000 0.350 51 F C -1.062 174.733 175.800 -0.009 0.000 1.212 51 F CA -0.700 57.305 58.000 0.007 0.000 1.099 51 F CB -0.124 38.876 39.000 0.000 0.000 1.238 51 F HN -0.416 8.057 8.300 0.288 0.000 0.600 52 T N 7.420 122.118 114.554 0.239 0.000 2.869 52 T HA 0.234 nan 4.350 nan 0.000 0.295 52 T C 0.660 175.479 174.700 0.197 0.000 0.987 52 T CA -0.757 61.438 62.100 0.160 0.000 1.109 52 T CB 1.590 70.493 68.868 0.057 0.000 0.932 52 T HN -0.239 8.042 8.240 0.111 0.025 0.518 53 Q N 5.928 125.799 119.800 0.119 0.000 2.472 53 Q HA -0.147 nan 4.340 nan 0.000 0.208 53 Q C 0.153 176.191 176.000 0.064 0.000 0.958 53 Q CA 1.808 57.674 55.803 0.105 0.000 0.932 53 Q CB 0.440 29.106 28.738 -0.120 0.000 1.007 53 Q HN 0.436 8.715 8.270 0.016 0.000 0.508 54 H N -1.473 117.610 119.070 0.021 0.000 2.423 54 H HA 0.354 nan 4.556 nan 0.000 0.237 54 H C -1.314 173.913 175.328 -0.169 0.000 1.391 54 H CA -1.255 54.758 56.048 -0.060 0.000 1.453 54 H CB -0.143 29.596 29.762 -0.038 0.000 1.484 54 H HN -0.625 7.588 8.280 -0.023 0.053 0.505 55 Q N 0.891 120.564 119.800 -0.211 0.000 1.733 55 Q HA -0.091 nan 4.340 nan 0.000 0.148 55 Q C -0.181 175.219 176.000 -0.999 0.000 0.586 55 Q CA 1.947 57.376 55.803 -0.624 0.000 0.906 55 Q CB 1.198 29.637 28.738 -0.499 0.000 0.999 55 Q HN -0.351 7.832 8.270 -0.146 0.000 0.234 56 V N 0.710 120.071 119.914 -0.921 0.000 3.217 56 V HA -0.228 nan 4.120 nan 0.000 0.264 56 V C 1.568 177.046 176.094 -1.026 0.000 1.135 56 V CA 3.294 64.928 62.300 -1.111 0.000 1.142 56 V CB -0.899 30.136 31.823 -1.314 0.000 0.754 56 V HN -0.226 7.531 8.190 -0.721 0.000 0.484 57 Q N 0.216 119.640 119.800 -0.626 0.000 2.014 57 Q HA -0.472 nan 4.340 nan 0.000 0.207 57 Q C 2.171 178.154 176.000 -0.028 0.000 0.993 57 Q CA 3.221 59.044 55.803 0.034 0.000 0.850 57 Q CB -1.032 27.835 28.738 0.215 0.000 0.916 57 Q HN 0.275 8.176 8.270 -0.566 0.029 0.417 58 E N 0.500 120.600 120.200 -0.167 0.000 2.072 58 E HA -0.279 nan 4.350 nan 0.000 0.191 58 E C 2.349 178.950 176.600 0.001 0.000 0.985 58 E CA 2.518 58.852 56.400 -0.110 0.000 0.801 58 E CB -0.426 29.133 29.700 -0.234 0.000 0.750 58 E HN -0.608 7.447 8.360 -0.315 0.117 0.452 59 F N -1.479 118.363 119.950 -0.180 0.000 2.065 59 F HA -0.426 nan 4.527 nan 0.000 0.298 59 F C 1.847 177.686 175.800 0.064 0.000 1.112 59 F CA 2.634 60.479 58.000 -0.259 0.000 1.212 59 F CB 0.022 38.478 39.000 -0.905 0.000 0.975 59 F HN -0.417 7.594 8.300 -0.483 0.000 0.476 60 K N -3.482 117.072 120.400 0.256 0.000 2.057 60 K HA -0.271 nan 4.320 nan 0.000 0.207 60 K C 2.900 179.762 176.600 0.437 0.000 1.049 60 K CA 2.890 59.437 56.287 0.433 0.000 0.931 60 K CB -0.112 32.588 32.500 0.335 0.000 0.714 60 K HN -0.728 7.577 8.250 0.092 0.000 0.440 61 E N -0.253 120.117 120.200 0.283 0.000 2.435 61 E HA -0.115 nan 4.350 nan 0.000 0.195 61 E C 1.346 178.046 176.600 0.167 0.000 1.029 61 E CA 1.907 58.432 56.400 0.208 0.000 0.865 61 E CB -0.224 29.570 29.700 0.156 0.000 0.833 61 E HN -0.351 8.042 8.360 0.221 0.100 0.510 62 A N -0.840 122.122 122.820 0.237 0.000 2.259 62 A HA -0.004 nan 4.320 nan 0.000 0.208 62 A C 0.782 178.499 177.584 0.221 0.000 1.201 62 A CA 1.189 53.365 52.037 0.233 0.000 0.824 62 A CB -1.089 18.114 19.000 0.338 0.000 0.838 62 A HN 0.568 8.664 8.150 0.277 0.220 0.485 63 F N 0.631 120.618 119.950 0.062 0.000 2.163 63 F HA -0.352 nan 4.527 nan 0.000 0.297 63 F C 0.665 176.285 175.800 -0.299 0.000 1.094 63 F CA 4.116 61.901 58.000 -0.358 0.000 1.290 63 F CB 0.577 39.189 39.000 -0.647 0.000 1.017 63 F HN -0.182 8.271 8.300 0.448 0.116 0.483 64 Q N -1.678 118.020 119.800 -0.171 0.000 2.378 64 Q HA -0.201 nan 4.340 nan 0.000 0.205 64 Q C 1.115 177.019 176.000 -0.160 0.000 0.954 64 Q CA 2.585 58.271 55.803 -0.195 0.000 0.901 64 Q CB -0.547 28.168 28.738 -0.038 0.000 0.981 64 Q HN -0.480 7.690 8.270 0.021 0.113 0.483 65 L N -2.180 118.988 121.223 -0.092 0.000 2.162 65 L HA -0.168 nan 4.340 nan 0.000 0.205 65 L C 1.274 178.080 176.870 -0.108 0.000 1.086 65 L CA 1.974 56.778 54.840 -0.062 0.000 0.778 65 L CB 0.491 42.564 42.059 0.022 0.000 0.928 65 L HN -0.111 7.930 8.230 -0.026 0.174 0.446 66 I N -2.603 117.864 120.570 -0.172 0.000 3.030 66 I HA -0.069 nan 4.170 nan 0.000 0.270 66 I C -0.175 175.745 176.117 -0.329 0.000 1.211 66 I CA 0.020 61.221 61.300 -0.164 0.000 1.479 66 I CB 0.899 38.878 38.000 -0.036 0.000 1.105 66 I HN -0.278 7.581 8.210 -0.226 0.216 0.447 67 D N 0.569 120.597 120.400 -0.620 0.000 2.367 67 D HA -0.117 nan 4.640 nan 0.000 0.255 67 D C -0.331 175.772 176.300 -0.329 0.000 1.300 67 D CA 0.616 54.256 54.000 -0.600 0.000 0.959 67 D CB -0.167 39.984 40.800 -1.082 0.000 1.064 67 D HN -0.439 7.448 8.370 -0.805 0.000 0.509 68 Q N 6.380 126.060 119.800 -0.201 0.000 2.062 68 Q HA -0.192 nan 4.340 nan 0.000 0.196 68 Q C 1.169 177.110 176.000 -0.099 0.000 0.967 68 Q CA 1.852 57.581 55.803 -0.123 0.000 0.832 68 Q CB 0.783 29.475 28.738 -0.077 0.000 0.899 68 Q HN -0.039 8.354 8.270 -0.189 -0.236 0.442 69 D N -3.387 116.961 120.400 -0.086 0.000 2.349 69 D HA -0.062 nan 4.640 nan 0.000 0.224 69 D C -0.212 176.058 176.300 -0.049 0.000 1.029 69 D CA -0.277 53.690 54.000 -0.055 0.000 0.879 69 D CB -0.195 40.581 40.800 -0.039 0.000 0.906 69 D HN -0.471 8.126 8.370 -0.097 -0.285 0.528 70 K N -1.865 118.487 120.400 -0.080 0.000 3.239 70 K HA -0.361 nan 4.320 nan 0.000 0.270 70 K C -0.879 175.720 176.600 -0.001 0.000 1.083 70 K CA 0.506 56.753 56.287 -0.067 0.000 0.782 70 K CB -1.038 31.431 32.500 -0.051 0.000 1.290 70 K HN -0.420 7.877 8.250 -0.119 -0.118 0.474 71 D N -0.625 119.791 120.400 0.026 0.000 2.369 71 D HA -0.036 nan 4.640 nan 0.000 0.231 71 D C 0.763 177.191 176.300 0.213 0.000 0.967 71 D CA 0.990 55.053 54.000 0.106 0.000 0.905 71 D CB 1.034 41.893 40.800 0.097 0.000 1.044 71 D HN -0.095 8.531 8.370 -0.013 -0.264 0.487 72 G N -3.622 105.336 108.800 0.264 0.000 2.318 72 G HA2 -0.208 nan 3.960 nan 0.000 0.172 72 G HA3 -0.208 nan 3.960 nan 0.000 0.172 72 G C -1.482 173.663 174.900 0.407 0.000 1.002 72 G CA -0.366 44.968 45.100 0.390 0.000 0.697 72 G HN 0.190 8.894 8.290 0.156 -0.321 0.483 73 F N -0.530 119.550 119.950 0.218 0.000 2.671 73 F HA 0.821 nan 4.527 nan 0.000 0.373 73 F C -0.896 174.962 175.800 0.096 0.000 1.122 73 F CA -1.769 56.339 58.000 0.179 0.000 1.082 73 F CB 3.550 42.600 39.000 0.084 0.000 1.399 73 F HN -0.608 8.374 8.300 0.526 -0.367 0.509 74 I N 1.427 122.152 120.570 0.258 0.000 2.468 74 I HA 0.183 nan 4.170 nan 0.000 0.285 74 I C -1.770 174.388 176.117 0.069 0.000 1.039 74 I CA -1.027 60.311 61.300 0.063 0.000 1.074 74 I CB 2.487 40.477 38.000 -0.015 0.000 1.228 74 I HN 0.285 8.694 8.210 0.332 0.000 0.436 75 S N 6.454 122.162 115.700 0.015 0.000 2.686 75 S HA 0.239 nan 4.470 nan 0.000 0.270 75 S C 0.818 175.397 174.600 -0.035 0.000 1.194 75 S CA -0.874 57.323 58.200 -0.005 0.000 0.990 75 S CB 1.705 64.892 63.200 -0.021 0.000 1.029 75 S HN 0.437 9.100 8.310 -0.014 -0.361 0.560 76 K N 0.199 120.575 120.400 -0.039 0.000 2.097 76 K HA -0.272 nan 4.320 nan 0.000 0.205 76 K C 2.179 178.737 176.600 -0.070 0.000 1.050 76 K CA 3.404 59.657 56.287 -0.057 0.000 0.938 76 K CB -0.240 32.232 32.500 -0.046 0.000 0.718 76 K HN 0.666 8.898 8.250 -0.030 0.000 0.442 77 N N -2.086 116.581 118.700 -0.055 0.000 2.396 77 N HA -0.154 nan 4.740 nan 0.000 0.180 77 N C 1.795 177.267 175.510 -0.063 0.000 1.028 77 N CA 2.566 55.584 53.050 -0.054 0.000 0.893 77 N CB -0.800 37.663 38.487 -0.041 0.000 0.967 77 N HN 0.139 8.483 8.380 -0.046 0.007 0.440 78 D N 1.582 121.938 120.400 -0.073 0.000 2.084 78 D HA -0.187 nan 4.640 nan 0.000 0.196 78 D C 1.887 178.124 176.300 -0.106 0.000 0.985 78 D CA 3.573 57.519 54.000 -0.090 0.000 0.826 78 D CB 0.031 40.764 40.800 -0.113 0.000 0.978 78 D HN -0.199 8.027 8.370 -0.064 0.106 0.456 79 I N -0.752 119.727 120.570 -0.152 0.000 2.226 79 I HA -0.514 nan 4.170 nan 0.000 0.245 79 I C 1.875 177.793 176.117 -0.331 0.000 1.100 79 I CA 3.528 64.660 61.300 -0.279 0.000 1.374 79 I CB -0.255 37.525 38.000 -0.367 0.000 1.057 79 I HN -0.753 7.377 8.210 -0.134 0.000 0.413 80 R N -0.236 120.137 120.500 -0.210 0.000 2.109 80 R HA -0.436 nan 4.340 nan 0.000 0.227 80 R C 1.858 178.154 176.300 -0.006 0.000 1.132 80 R CA 3.851 59.884 56.100 -0.112 0.000 0.907 80 R CB -0.133 30.121 30.300 -0.076 0.000 0.825 80 R HN -0.575 7.587 8.270 -0.179 0.000 0.432 81 A N -3.410 119.406 122.820 -0.007 0.000 2.015 81 A HA -0.171 nan 4.320 nan 0.000 0.219 81 A C 2.367 179.982 177.584 0.052 0.000 1.163 81 A CA 3.046 55.095 52.037 0.020 0.000 0.646 81 A CB -0.724 18.275 19.000 -0.002 0.000 0.806 81 A HN -0.432 7.698 8.150 -0.033 0.000 0.448 82 T N 2.206 116.795 114.554 0.057 0.000 2.867 82 T HA -0.258 nan 4.350 nan 0.000 0.268 82 T C 2.463 177.324 174.700 0.269 0.000 1.057 82 T CA 4.450 66.619 62.100 0.116 0.000 1.136 82 T CB -0.652 68.263 68.868 0.079 0.000 0.874 82 T HN -0.352 7.896 8.240 0.014 0.000 0.466 83 F N 1.656 121.608 119.950 0.004 0.000 2.163 83 F HA -0.186 nan 4.527 nan 0.000 0.297 83 F C 1.219 177.023 175.800 0.008 0.000 1.094 83 F CA 0.631 58.639 58.000 0.014 0.000 1.290 83 F CB -0.760 38.251 39.000 0.019 0.000 1.017 83 F HN -0.167 8.222 8.300 0.305 0.094 0.483 84 D N -0.016 120.501 120.400 0.195 0.000 2.158 84 D HA -0.321 nan 4.640 nan 0.000 0.197 84 D C 2.034 178.373 176.300 0.064 0.000 0.995 84 D CA 3.195 57.255 54.000 0.099 0.000 0.846 84 D CB 0.028 40.868 40.800 0.067 0.000 0.941 84 D HN 0.041 8.532 8.370 0.201 0.000 0.456 85 S N -2.291 113.448 115.700 0.065 0.000 2.507 85 S HA -0.119 nan 4.470 nan 0.000 0.235 85 S C 0.541 175.155 174.600 0.023 0.000 0.988 85 S CA 2.235 60.458 58.200 0.037 0.000 0.944 85 S CB 0.234 63.453 63.200 0.033 0.000 0.762 85 S HN -0.001 8.168 8.310 0.086 0.192 0.526 86 L N -1.505 119.731 121.223 0.021 0.000 2.416 86 L HA 0.286 nan 4.340 nan 0.000 0.188 86 L C 1.183 178.040 176.870 -0.021 0.000 1.145 86 L CA 1.176 56.005 54.840 -0.019 0.000 0.826 86 L CB 1.099 43.115 42.059 -0.072 0.000 1.064 86 L HN -0.252 7.813 8.230 0.051 0.196 0.490 87 G N -4.295 104.494 108.800 -0.019 0.000 3.249 87 G HA2 0.077 nan 3.960 nan 0.000 0.124 87 G HA3 0.077 nan 3.960 nan 0.000 0.124 87 G C -1.979 172.936 174.900 0.024 0.000 1.128 87 G CA 0.632 45.731 45.100 -0.003 0.000 1.461 87 G HN -0.072 8.239 8.290 -0.028 -0.038 0.683 88 R N 3.046 123.546 120.500 -0.000 0.000 2.357 88 R HA -0.112 nan 4.340 nan 0.000 0.330 88 R C -0.189 176.196 176.300 0.143 0.000 1.102 88 R CA 0.273 56.399 56.100 0.043 0.000 0.974 88 R CB -0.693 29.617 30.300 0.017 0.000 1.002 88 R HN -0.132 8.529 8.270 -0.053 -0.422 0.463 89 L N 3.624 124.933 121.223 0.143 0.000 2.416 89 L HA -0.051 nan 4.340 nan 0.000 0.272 89 L C 0.348 177.303 176.870 0.141 0.000 1.161 89 L CA 0.168 55.111 54.840 0.172 0.000 0.845 89 L CB 0.759 42.876 42.059 0.097 0.000 1.119 89 L HN -0.119 8.168 8.230 0.096 0.000 0.464 90 C N 1.524 120.905 119.300 0.134 0.000 2.534 90 C HA 0.140 nan 4.460 nan 0.000 0.385 90 C C 0.394 175.397 174.990 0.023 0.000 1.264 90 C CA -1.758 57.299 59.018 0.066 0.000 2.342 90 C CB 0.382 28.133 27.740 0.018 0.000 2.564 90 C HN -0.041 8.275 8.230 0.144 0.000 0.603 91 T N 0.115 114.678 114.554 0.014 0.000 2.900 91 T HA 0.050 nan 4.350 nan 0.000 0.307 91 T C 1.159 175.850 174.700 -0.015 0.000 1.065 91 T CA -0.750 61.351 62.100 0.001 0.000 1.105 91 T CB 1.548 70.418 68.868 0.002 0.000 0.979 91 T HN 0.233 8.940 8.240 0.021 -0.453 0.544 92 E N 2.860 123.049 120.200 -0.018 0.000 2.187 92 E HA -0.543 nan 4.350 nan 0.000 0.199 92 E C 2.104 178.688 176.600 -0.027 0.000 1.004 92 E CA 4.212 60.596 56.400 -0.027 0.000 0.813 92 E CB -0.088 29.599 29.700 -0.022 0.000 0.736 92 E HN 0.605 8.957 8.360 -0.013 0.000 0.468 93 Q N -1.753 118.035 119.800 -0.019 0.000 2.050 93 Q HA -0.267 nan 4.340 nan 0.000 0.202 93 Q C 2.232 178.220 176.000 -0.020 0.000 0.980 93 Q CA 3.265 59.057 55.803 -0.017 0.000 0.840 93 Q CB -0.340 28.392 28.738 -0.011 0.000 0.898 93 Q HN 0.211 8.460 8.270 -0.015 0.012 0.424 94 E N 0.647 120.837 120.200 -0.017 0.000 2.077 94 E HA -0.328 nan 4.350 nan 0.000 0.193 94 E C 2.740 179.319 176.600 -0.035 0.000 0.989 94 E CA 2.881 59.271 56.400 -0.016 0.000 0.800 94 E CB -0.178 29.521 29.700 -0.002 0.000 0.746 94 E HN -0.720 7.552 8.360 -0.013 0.080 0.452 95 L N -1.374 119.817 121.223 -0.053 0.000 2.046 95 L HA -0.420 nan 4.340 nan 0.000 0.208 95 L C 1.712 178.542 176.870 -0.065 0.000 1.077 95 L CA 3.404 58.193 54.840 -0.086 0.000 0.747 95 L CB -0.525 41.474 42.059 -0.100 0.000 0.896 95 L HN 0.495 8.699 8.230 -0.044 0.000 0.432 96 D N -1.178 119.195 120.400 -0.046 0.000 2.097 96 D HA -0.289 nan 4.640 nan 0.000 0.195 96 D C 2.511 178.792 176.300 -0.032 0.000 0.989 96 D CA 3.767 57.746 54.000 -0.036 0.000 0.827 96 D CB 0.138 40.922 40.800 -0.027 0.000 0.966 96 D HN -0.164 7.954 8.370 -0.040 0.228 0.456 97 S N 0.298 115.980 115.700 -0.030 0.000 2.370 97 S HA -0.341 nan 4.470 nan 0.000 0.226 97 S C 2.262 176.840 174.600 -0.037 0.000 1.033 97 S CA 3.502 61.685 58.200 -0.028 0.000 1.011 97 S CB -0.223 62.964 63.200 -0.022 0.000 0.852 97 S HN -0.048 8.245 8.310 -0.028 0.000 0.457 98 M N -0.566 119.007 119.600 -0.046 0.000 2.374 98 M HA -0.157 nan 4.480 nan 0.000 0.264 98 M C 1.506 177.769 176.300 -0.062 0.000 1.067 98 M CA 2.893 58.157 55.300 -0.060 0.000 1.103 98 M CB 0.059 32.617 32.600 -0.069 0.000 1.402 98 M HN -0.241 7.966 8.290 -0.045 0.056 0.444 99 V N -1.235 118.650 119.914 -0.050 0.000 2.488 99 V HA -0.173 nan 4.120 nan 0.000 0.246 99 V C 1.741 177.823 176.094 -0.020 0.000 1.046 99 V CA 3.243 65.525 62.300 -0.030 0.000 1.053 99 V CB -0.814 30.995 31.823 -0.024 0.000 0.679 99 V HN 0.174 8.240 8.190 -0.052 0.093 0.458 100 A N -0.393 122.413 122.820 -0.024 0.000 2.235 100 A HA -0.116 nan 4.320 nan 0.000 0.208 100 A C 1.048 178.618 177.584 -0.024 0.000 1.172 100 A CA 2.128 54.154 52.037 -0.018 0.000 0.786 100 A CB -0.924 18.065 19.000 -0.017 0.000 0.804 100 A HN 0.192 8.133 8.150 -0.029 0.192 0.479 101 E N -1.882 118.295 120.200 -0.038 0.000 2.510 101 E HA -0.177 nan 4.350 nan 0.000 0.202 101 E C -0.657 175.917 176.600 -0.044 0.000 1.072 101 E CA 0.561 56.932 56.400 -0.049 0.000 0.883 101 E CB 0.231 29.884 29.700 -0.078 0.000 0.818 101 E HN -0.058 8.256 8.360 -0.042 0.021 0.548 102 A N -1.314 121.492 122.820 -0.024 0.000 2.469 102 A HA 0.403 nan 4.320 nan 0.000 0.299 102 A C -2.709 174.878 177.584 0.006 0.000 1.098 102 A CA -2.643 49.390 52.037 -0.007 0.000 0.737 102 A CB 0.926 19.931 19.000 0.008 0.000 1.312 102 A HN -0.417 7.556 8.150 -0.021 0.165 0.414 103 P HA -0.047 nan 4.420 nan 0.000 0.244 103 P C -0.868 176.452 177.300 0.033 0.000 1.723 103 P CA 0.413 63.524 63.100 0.018 0.000 1.110 103 P CB -1.773 29.936 31.700 0.016 0.000 1.972 104 G N 3.762 112.582 108.800 0.035 0.000 2.833 104 G HA2 -0.263 nan 3.960 nan 0.000 0.260 104 G HA3 -0.263 nan 3.960 nan 0.000 0.260 104 G C -2.340 172.615 174.900 0.091 0.000 1.412 104 G CA -0.289 44.841 45.100 0.049 0.000 0.986 104 G HN -0.033 8.213 8.290 0.025 0.058 0.556 105 P HA -0.063 nan 4.420 nan 0.000 0.240 105 P C -1.137 176.316 177.300 0.254 0.000 1.594 105 P CA 0.185 63.456 63.100 0.285 0.000 1.184 105 P CB -1.527 30.405 31.700 0.387 0.000 1.915 106 I N 4.183 124.867 120.570 0.190 0.000 2.593 106 I HA -0.362 nan 4.170 nan 0.000 0.304 106 I C -1.096 175.112 176.117 0.151 0.000 1.176 106 I CA 0.127 61.517 61.300 0.150 0.000 1.533 106 I CB -2.215 35.866 38.000 0.134 0.000 1.492 106 I HN 0.281 8.541 8.210 0.165 0.049 0.704 107 N N 6.348 125.053 118.700 0.010 0.000 2.566 107 N HA 0.292 nan 4.740 nan 0.000 0.299 107 N C 0.467 175.870 175.510 -0.177 0.000 1.277 107 N CA -0.979 51.945 53.050 -0.211 0.000 0.965 107 N CB 0.940 38.914 38.487 -0.854 0.000 1.142 107 N HN -0.050 8.292 8.380 0.002 0.039 0.596 108 F N -0.097 119.394 119.950 -0.765 0.000 2.115 108 F HA -0.331 nan 4.527 nan 0.000 0.300 108 F C 1.859 177.444 175.800 -0.358 0.000 1.092 108 F CA 2.807 60.163 58.000 -1.072 0.000 1.245 108 F CB -0.189 38.131 39.000 -1.133 0.000 0.995 108 F HN -0.231 7.755 8.300 -0.522 0.000 0.481 109 T N 1.026 115.542 114.554 -0.064 0.000 2.781 109 T HA -0.131 nan 4.350 nan 0.000 0.252 109 T C 1.542 176.275 174.700 0.055 0.000 1.039 109 T CA 4.059 66.139 62.100 -0.033 0.000 1.147 109 T CB -0.079 68.723 68.868 -0.110 0.000 0.865 109 T HN 0.242 8.747 8.240 -0.151 -0.355 0.423 110 M N 2.978 122.603 119.600 0.042 0.000 2.192 110 M HA -0.459 nan 4.480 nan 0.000 0.256 110 M C 1.372 177.759 176.300 0.145 0.000 1.076 110 M CA 3.436 58.780 55.300 0.074 0.000 1.075 110 M CB -0.177 32.461 32.600 0.062 0.000 1.368 110 M HN -0.518 8.084 8.290 -0.014 -0.320 0.406 111 F N -0.367 119.599 119.950 0.027 0.000 2.026 111 F HA -0.394 nan 4.527 nan 0.000 0.296 111 F C 1.002 176.886 175.800 0.139 0.000 1.133 111 F CA 4.223 62.268 58.000 0.075 0.000 1.188 111 F CB -0.230 38.878 39.000 0.181 0.000 0.968 111 F HN -0.107 8.348 8.300 0.302 0.027 0.476 112 L N -3.501 117.868 121.223 0.244 0.000 2.395 112 L HA -0.332 nan 4.340 nan 0.000 0.218 112 L C 1.982 178.898 176.870 0.077 0.000 1.130 112 L CA 2.167 57.080 54.840 0.122 0.000 0.826 112 L CB -0.612 41.540 42.059 0.155 0.000 0.941 112 L HN -0.441 8.033 8.230 0.406 0.000 0.451 113 T N 2.881 117.471 114.554 0.060 0.000 2.684 113 T HA -0.365 nan 4.350 nan 0.000 0.267 113 T C 2.017 176.720 174.700 0.005 0.000 1.036 113 T CA 4.951 67.068 62.100 0.027 0.000 1.148 113 T CB -0.406 68.474 68.868 0.021 0.000 0.863 113 T HN 0.416 8.514 8.240 0.086 0.193 0.436 114 I N -2.412 118.139 120.570 -0.032 0.000 2.584 114 I HA -0.237 nan 4.170 nan 0.000 0.255 114 I C 1.230 177.284 176.117 -0.105 0.000 1.145 114 I CA 2.815 64.063 61.300 -0.087 0.000 1.462 114 I CB -0.630 37.287 38.000 -0.138 0.000 1.102 114 I HN -0.466 7.729 8.210 -0.026 0.000 0.433 115 F N 0.703 120.529 119.950 -0.206 0.000 2.069 115 F HA -0.473 nan 4.527 nan 0.000 0.298 115 F C 1.539 177.233 175.800 -0.176 0.000 1.113 115 F CA 3.225 61.047 58.000 -0.296 0.000 1.214 115 F CB 0.225 38.934 39.000 -0.485 0.000 0.978 115 F HN -0.102 8.145 8.300 -0.089 0.000 0.474 116 G N -3.140 105.727 108.800 0.112 0.000 2.404 116 G HA2 -0.250 nan 3.960 nan 0.000 0.214 116 G HA3 -0.250 nan 3.960 nan 0.000 0.214 116 G C 0.410 175.344 174.900 0.057 0.000 1.189 116 G CA 0.847 45.990 45.100 0.071 0.000 0.789 116 G HN -0.357 7.994 8.290 0.102 0.000 0.533 117 D N 1.259 121.683 120.400 0.039 0.000 2.170 117 D HA -0.248 nan 4.640 nan 0.000 0.193 117 D C 0.601 176.914 176.300 0.022 0.000 1.004 117 D CA 2.416 56.431 54.000 0.025 0.000 0.860 117 D CB 0.004 40.810 40.800 0.010 0.000 0.931 117 D HN -0.405 7.987 8.370 0.036 0.000 0.448 118 R N 1.450 121.961 120.500 0.017 0.000 2.488 118 R HA -0.107 nan 4.340 nan 0.000 0.306 118 R C 0.448 176.772 176.300 0.039 0.000 1.271 118 R CA 0.077 56.186 56.100 0.016 0.000 1.022 118 R CB -1.429 28.866 30.300 -0.007 0.000 1.054 118 R HN -0.770 7.508 8.270 0.012 0.000 0.500 119 I N 0.673 121.266 120.570 0.038 0.000 3.793 119 I HA 0.096 nan 4.170 nan 0.000 0.315 119 I C -0.627 175.516 176.117 0.044 0.000 1.275 119 I CA -0.258 61.072 61.300 0.049 0.000 1.214 119 I CB -0.059 37.972 38.000 0.051 0.000 1.018 119 I HN -0.161 8.047 8.210 0.031 0.020 0.439 120 A N 0.305 123.144 122.820 0.033 0.000 2.374 120 A HA 0.507 nan 4.320 nan 0.000 0.317 120 A C -1.245 176.352 177.584 0.023 0.000 1.094 120 A CA -0.771 51.281 52.037 0.025 0.000 0.765 120 A CB 2.076 21.087 19.000 0.018 0.000 1.268 120 A HN -0.682 7.420 8.150 0.029 0.066 0.438 121 G N -0.913 107.897 108.800 0.018 0.000 2.586 121 G HA2 -0.099 nan 3.960 nan 0.000 0.105 121 G HA3 -0.099 nan 3.960 nan 0.000 0.105 121 G C -1.225 173.680 174.900 0.009 0.000 1.129 121 G CA 0.616 45.727 45.100 0.017 0.000 1.127 121 G HN 0.002 8.300 8.290 0.013 0.000 0.532 122 T N 0.703 115.264 114.554 0.010 0.000 2.724 122 T HA -0.099 nan 4.350 nan 0.000 0.324 122 T C -0.789 173.899 174.700 -0.021 0.000 1.071 122 T CA -0.245 61.854 62.100 -0.001 0.000 1.061 122 T CB 0.266 69.139 68.868 0.008 0.000 0.990 122 T HN -0.202 8.050 8.240 0.019 0.000 0.543 123 D N 0.841 121.217 120.400 -0.040 0.000 2.362 123 D HA 0.022 nan 4.640 nan 0.000 0.242 123 D C -0.351 175.896 176.300 -0.089 0.000 1.132 123 D CA -0.154 53.801 54.000 -0.075 0.000 0.907 123 D CB 0.596 41.340 40.800 -0.094 0.000 1.195 123 D HN 0.082 8.432 8.370 -0.033 0.000 0.429 124 E N 0.081 120.200 120.200 -0.135 0.000 2.398 124 E HA -0.022 nan 4.350 nan 0.000 0.263 124 E C 0.358 176.878 176.600 -0.135 0.000 1.046 124 E CA -0.151 56.161 56.400 -0.147 0.000 0.908 124 E CB 0.747 30.293 29.700 -0.256 0.000 0.963 124 E HN 0.106 8.369 8.360 -0.162 0.000 0.431 125 E N 4.562 124.708 120.200 -0.089 0.000 2.049 125 E HA -0.486 nan 4.350 nan 0.000 0.198 125 E C 1.349 177.892 176.600 -0.096 0.000 1.007 125 E CA 4.167 60.526 56.400 -0.069 0.000 0.809 125 E CB 0.046 29.741 29.700 -0.010 0.000 0.749 125 E HN 0.632 8.953 8.360 -0.066 0.000 0.450 126 D N -2.203 118.145 120.400 -0.086 0.000 2.221 126 D HA -0.237 nan 4.640 nan 0.000 0.204 126 D C 2.120 178.345 176.300 -0.125 0.000 0.982 126 D CA 3.296 57.248 54.000 -0.081 0.000 0.857 126 D CB -0.367 40.405 40.800 -0.047 0.000 0.934 126 D HN 0.298 8.625 8.370 -0.072 0.000 0.475 127 V N 0.226 120.035 119.914 -0.175 0.000 2.379 127 V HA -0.332 nan 4.120 nan 0.000 0.245 127 V C 1.573 177.520 176.094 -0.245 0.000 1.044 127 V CA 3.636 65.826 62.300 -0.184 0.000 1.036 127 V CB -0.430 31.279 31.823 -0.189 0.000 0.664 127 V HN -0.487 7.460 8.190 -0.187 0.131 0.453 128 I N -1.370 119.021 120.570 -0.298 0.000 2.361 128 I HA -0.505 nan 4.170 nan 0.000 0.251 128 I C 1.767 177.344 176.117 -0.901 0.000 1.133 128 I CA 4.014 64.995 61.300 -0.533 0.000 1.413 128 I CB -0.581 37.185 38.000 -0.389 0.000 1.073 128 I HN -0.195 7.796 8.210 -0.231 0.081 0.424 129 V N -0.232 119.417 119.914 -0.442 0.000 2.358 129 V HA -0.517 nan 4.120 nan 0.000 0.246 129 V C 0.998 177.024 176.094 -0.113 0.000 1.047 129 V CA 4.203 66.399 62.300 -0.173 0.000 1.035 129 V CB -0.300 31.576 31.823 0.087 0.000 0.658 129 V HN 0.565 8.506 8.190 -0.251 0.099 0.452 130 N N -0.856 117.769 118.700 -0.125 0.000 2.205 130 N HA -0.436 nan 4.740 nan 0.000 0.186 130 N C 2.106 177.574 175.510 -0.070 0.000 1.015 130 N CA 3.315 56.331 53.050 -0.057 0.000 0.862 130 N CB -0.377 38.070 38.487 -0.066 0.000 0.986 130 N HN -0.540 7.673 8.380 -0.154 0.075 0.429 131 A N 0.161 122.841 122.820 -0.234 0.000 1.881 131 A HA -0.282 nan 4.320 nan 0.000 0.219 131 A C 1.281 178.792 177.584 -0.122 0.000 1.215 131 A CA 2.954 54.827 52.037 -0.273 0.000 0.648 131 A CB -0.387 18.302 19.000 -0.517 0.000 0.832 131 A HN -0.020 7.823 8.150 -0.344 0.100 0.455 132 F N -4.282 115.808 119.950 0.234 0.000 2.653 132 F HA 0.146 nan 4.527 nan 0.000 0.288 132 F C 1.965 177.916 175.800 0.252 0.000 1.121 132 F CA 1.234 59.413 58.000 0.298 0.000 1.384 132 F CB 1.059 40.255 39.000 0.326 0.000 1.115 132 F HN -0.708 7.781 8.300 0.316 0.000 0.599 133 N N 1.165 120.111 118.700 0.410 0.000 2.334 133 N HA -0.263 nan 4.740 nan 0.000 0.187 133 N C 1.305 176.926 175.510 0.185 0.000 1.016 133 N CA 3.005 56.207 53.050 0.253 0.000 0.879 133 N CB -0.282 38.318 38.487 0.188 0.000 0.965 133 N HN -0.142 8.522 8.380 0.480 0.004 0.438 134 L N -3.598 117.729 121.223 0.172 0.000 2.558 134 L HA -0.075 nan 4.340 nan 0.000 0.225 134 L C 0.941 177.886 176.870 0.124 0.000 1.128 134 L CA 1.178 56.083 54.840 0.109 0.000 0.868 134 L CB 0.103 42.191 42.059 0.049 0.000 1.006 134 L HN -0.145 8.074 8.230 0.173 0.116 0.454 135 F N -0.108 119.911 119.950 0.114 0.000 2.387 135 F HA -0.126 nan 4.527 nan 0.000 0.294 135 F C 1.057 176.898 175.800 0.068 0.000 1.093 135 F CA 1.070 59.137 58.000 0.111 0.000 1.420 135 F CB 1.140 40.296 39.000 0.261 0.000 1.086 135 F HN 0.087 8.489 8.300 0.453 0.170 0.531 136 D N -0.357 120.207 120.400 0.274 0.000 2.449 136 D HA -0.163 nan 4.640 nan 0.000 0.236 136 D C 0.091 176.435 176.300 0.073 0.000 1.149 136 D CA 1.165 55.255 54.000 0.150 0.000 0.878 136 D CB 0.575 41.445 40.800 0.117 0.000 1.198 136 D HN -0.801 7.751 8.370 0.304 0.000 0.446 137 E N 3.599 123.827 120.200 0.045 0.000 2.400 137 E HA 0.137 nan 4.350 nan 0.000 0.195 137 E C -0.202 176.406 176.600 0.013 0.000 1.012 137 E CA -0.136 56.273 56.400 0.014 0.000 0.875 137 E CB 0.723 30.425 29.700 0.004 0.000 0.859 137 E HN 0.394 8.785 8.360 0.051 0.000 0.498 138 G N -1.166 107.647 108.800 0.021 0.000 3.247 138 G HA2 0.136 nan 3.960 nan 0.000 0.199 138 G HA3 0.136 nan 3.960 nan 0.000 0.199 138 G C -2.030 172.884 174.900 0.024 0.000 1.172 138 G CA -0.295 44.816 45.100 0.017 0.000 0.844 138 G HN -0.734 7.869 8.290 0.030 -0.295 0.619 139 D N 0.984 121.396 120.400 0.020 0.000 2.316 139 D HA 0.205 nan 4.640 nan 0.000 0.245 139 D C -0.732 175.578 176.300 0.017 0.000 1.171 139 D CA 0.344 54.358 54.000 0.022 0.000 0.856 139 D CB 0.426 41.237 40.800 0.018 0.000 1.090 139 D HN -0.036 8.343 8.370 0.016 0.000 0.476 140 G N 3.395 112.206 108.800 0.018 0.000 3.249 140 G HA2 0.098 nan 3.960 nan 0.000 0.143 140 G HA3 0.098 nan 3.960 nan 0.000 0.143 140 G C -1.642 173.256 174.900 -0.003 0.000 1.393 140 G CA 0.786 45.890 45.100 0.006 0.000 1.216 140 G HN 0.439 8.968 8.290 0.028 -0.222 0.728 141 K N -2.085 118.310 120.400 -0.008 0.000 2.743 141 K HA 0.122 nan 4.320 nan 0.000 0.293 141 K C -2.256 174.308 176.600 -0.060 0.000 0.874 141 K CA -0.172 56.091 56.287 -0.040 0.000 0.675 141 K CB 1.754 34.219 32.500 -0.058 0.000 1.317 141 K HN -0.565 8.011 8.250 0.007 -0.322 0.354 142 C N 1.457 120.675 119.300 -0.137 0.000 2.522 142 C HA 0.257 nan 4.460 nan 0.000 0.344 142 C C -1.053 173.807 174.990 -0.217 0.000 1.104 142 C CA -1.091 57.800 59.018 -0.212 0.000 1.317 142 C CB 1.445 28.923 27.740 -0.436 0.000 1.896 142 C HN 0.294 8.433 8.230 -0.151 0.000 0.443 143 K N 5.215 125.524 120.400 -0.151 0.000 2.453 143 K HA -0.237 nan 4.320 nan 0.000 0.280 143 K C 1.036 177.529 176.600 -0.178 0.000 1.045 143 K CA 1.164 57.373 56.287 -0.131 0.000 1.059 143 K CB 0.279 32.730 32.500 -0.081 0.000 0.901 143 K HN 0.328 8.514 8.250 -0.107 0.000 0.475 144 E N 8.203 128.310 120.200 -0.154 0.000 2.114 144 E HA -0.483 nan 4.350 nan 0.000 0.199 144 E C 1.229 177.753 176.600 -0.125 0.000 1.008 144 E CA 3.937 60.247 56.400 -0.150 0.000 0.810 144 E CB -0.078 29.558 29.700 -0.106 0.000 0.739 144 E HN 0.177 8.460 8.360 -0.128 0.000 0.456 145 E N -2.422 117.723 120.200 -0.092 0.000 2.147 145 E HA -0.335 nan 4.350 nan 0.000 0.199 145 E C 2.432 178.980 176.600 -0.086 0.000 1.005 145 E CA 3.213 59.571 56.400 -0.069 0.000 0.810 145 E CB -0.337 29.335 29.700 -0.048 0.000 0.736 145 E HN 0.515 8.826 8.360 -0.082 0.000 0.460 146 T N 1.583 116.061 114.554 -0.126 0.000 3.023 146 T HA -0.063 nan 4.350 nan 0.000 0.266 146 T C 1.892 176.457 174.700 -0.226 0.000 1.093 146 T CA 3.773 65.776 62.100 -0.161 0.000 1.129 146 T CB -0.460 68.312 68.868 -0.160 0.000 0.899 146 T HN -0.150 7.853 8.240 -0.139 0.153 0.491 147 L N 0.348 121.419 121.223 -0.252 0.000 2.202 147 L HA -0.161 nan 4.340 nan 0.000 0.205 147 L C 1.475 178.292 176.870 -0.088 0.000 1.083 147 L CA 2.814 57.516 54.840 -0.231 0.000 0.790 147 L CB -0.581 41.241 42.059 -0.394 0.000 0.942 147 L HN -0.398 7.538 8.230 -0.240 0.149 0.452 148 K N -0.113 120.240 120.400 -0.079 0.000 2.002 148 K HA -0.371 nan 4.320 nan 0.000 0.209 148 K C 2.117 178.707 176.600 -0.016 0.000 1.048 148 K CA 3.898 60.167 56.287 -0.030 0.000 0.930 148 K CB -0.358 32.127 32.500 -0.025 0.000 0.714 148 K HN 0.115 8.302 8.250 -0.105 0.000 0.438 149 R N -0.935 119.551 120.500 -0.023 0.000 2.083 149 R HA -0.349 nan 4.340 nan 0.000 0.237 149 R C 2.229 178.546 176.300 0.029 0.000 1.137 149 R CA 3.300 59.404 56.100 0.008 0.000 0.951 149 R CB -0.087 30.215 30.300 0.005 0.000 0.851 149 R HN 0.070 8.314 8.270 -0.044 0.000 0.434 150 S N 0.276 115.967 115.700 -0.015 0.000 2.348 150 S HA -0.277 nan 4.470 nan 0.000 0.221 150 S C 2.220 176.817 174.600 -0.004 0.000 1.033 150 S CA 4.276 62.480 58.200 0.006 0.000 1.010 150 S CB -0.185 62.949 63.200 -0.111 0.000 0.891 150 S HN -0.539 7.734 8.310 -0.063 0.000 0.442 151 L N -0.711 120.455 121.223 -0.094 0.000 2.127 151 L HA -0.366 nan 4.340 nan 0.000 0.211 151 L C 1.776 178.492 176.870 -0.257 0.000 1.089 151 L CA 3.242 57.896 54.840 -0.310 0.000 0.757 151 L CB -0.338 41.523 42.059 -0.331 0.000 0.899 151 L HN -0.259 7.933 8.230 -0.064 0.000 0.434 152 T N -0.127 114.397 114.554 -0.050 0.000 2.866 152 T HA -0.099 nan 4.350 nan 0.000 0.250 152 T C 1.676 176.405 174.700 0.049 0.000 1.033 152 T CA 3.765 65.883 62.100 0.030 0.000 1.145 152 T CB -0.147 68.755 68.868 0.057 0.000 0.866 152 T HN -0.531 7.669 8.240 -0.025 0.025 0.434 153 T N 1.380 115.986 114.554 0.086 0.000 2.896 153 T HA 0.011 nan 4.350 nan 0.000 0.263 153 T C 0.067 174.846 174.700 0.133 0.000 1.050 153 T CA 3.349 65.520 62.100 0.119 0.000 1.140 153 T CB 0.475 69.449 68.868 0.177 0.000 0.877 153 T HN -0.111 8.181 8.240 0.087 0.000 0.457 154 W N 1.226 122.504 121.300 -0.036 0.000 2.433 154 W HA -0.055 nan 4.660 nan 0.000 0.315 154 W C 0.285 176.785 176.519 -0.032 0.000 1.087 154 W CA 0.155 57.489 57.345 -0.019 0.000 1.205 154 W CB 1.234 30.693 29.460 -0.001 0.000 1.288 154 W HN 0.167 8.481 8.180 0.225 0.000 0.504 155 G N 7.494 116.109 108.800 -0.308 0.000 2.622 155 G HA2 -0.524 nan 3.960 nan 0.000 0.307 155 G HA3 -0.524 nan 3.960 nan 0.000 0.307 155 G C -1.213 173.652 174.900 -0.057 0.000 1.226 155 G CA 0.269 45.278 45.100 -0.152 0.000 0.997 155 G HN 0.019 7.878 8.290 -0.718 0.000 0.551 156 E N 3.762 123.962 120.200 0.000 0.000 2.351 156 E HA -0.124 nan 4.350 nan 0.000 0.266 156 E C -0.689 175.933 176.600 0.037 0.000 1.031 156 E CA 0.545 56.968 56.400 0.037 0.000 0.911 156 E CB 0.120 29.861 29.700 0.068 0.000 0.986 156 E HN 0.245 8.613 8.360 0.014 0.000 0.446 157 K N 2.167 122.619 120.400 0.086 0.000 2.207 157 K HA 0.396 nan 4.320 nan 0.000 0.255 157 K C -0.804 175.983 176.600 0.312 0.000 0.941 157 K CA -1.168 55.181 56.287 0.104 0.000 0.825 157 K CB 1.888 34.434 32.500 0.077 0.000 1.119 157 K HN 0.081 8.387 8.250 0.093 0.000 0.430 158 F N 2.494 122.469 119.950 0.042 0.000 2.368 158 F HA 0.242 nan 4.527 nan 0.000 0.315 158 F C 0.343 176.161 175.800 0.029 0.000 1.145 158 F CA -1.861 56.160 58.000 0.035 0.000 1.095 158 F CB 1.062 40.086 39.000 0.040 0.000 1.286 158 F HN 0.114 8.508 8.300 0.157 0.000 0.530 159 S N -0.195 115.620 115.700 0.191 0.000 2.681 159 S HA 0.187 nan 4.470 nan 0.000 0.270 159 S C 0.427 175.096 174.600 0.115 0.000 1.209 159 S CA -1.092 57.173 58.200 0.109 0.000 0.988 159 S CB 2.568 65.796 63.200 0.046 0.000 1.006 159 S HN -0.160 8.361 8.310 0.118 -0.141 0.558 160 Q N 1.388 121.234 119.800 0.077 0.000 2.030 160 Q HA -0.336 nan 4.340 nan 0.000 0.204 160 Q C 1.733 177.767 176.000 0.055 0.000 0.986 160 Q CA 4.001 59.844 55.803 0.067 0.000 0.843 160 Q CB -0.287 28.478 28.738 0.045 0.000 0.904 160 Q HN 0.773 9.080 8.270 0.061 0.000 0.420 161 D N -1.387 119.031 120.400 0.031 0.000 2.126 161 D HA -0.369 nan 4.640 nan 0.000 0.190 161 D C 2.389 178.684 176.300 -0.007 0.000 1.001 161 D CA 3.864 57.868 54.000 0.008 0.000 0.841 161 D CB -0.768 40.028 40.800 -0.007 0.000 0.949 161 D HN 0.248 8.635 8.370 0.029 0.000 0.446 162 E N -1.557 118.627 120.200 -0.027 0.000 2.118 162 E HA -0.308 nan 4.350 nan 0.000 0.195 162 E C 2.625 179.224 176.600 -0.001 0.000 0.992 162 E CA 2.811 59.134 56.400 -0.128 0.000 0.804 162 E CB 0.085 29.583 29.700 -0.338 0.000 0.741 162 E HN -0.234 8.043 8.360 -0.005 0.079 0.458 163 V N 0.144 120.149 119.914 0.153 0.000 2.302 163 V HA -0.339 nan 4.120 nan 0.000 0.243 163 V C 2.010 178.166 176.094 0.103 0.000 1.036 163 V CA 3.872 66.296 62.300 0.206 0.000 1.020 163 V CB -0.530 31.410 31.823 0.194 0.000 0.657 163 V HN -0.374 7.765 8.190 0.134 0.131 0.453 164 D N -0.719 119.719 120.400 0.062 0.000 2.149 164 D HA -0.366 nan 4.640 nan 0.000 0.198 164 D C 2.164 178.479 176.300 0.025 0.000 0.990 164 D CA 3.662 57.684 54.000 0.037 0.000 0.839 164 D CB -0.684 40.131 40.800 0.026 0.000 0.948 164 D HN 0.039 8.447 8.370 0.063 0.000 0.460 165 Q N -0.357 119.453 119.800 0.015 0.000 2.020 165 Q HA -0.348 nan 4.340 nan 0.000 0.202 165 Q C 2.035 178.045 176.000 0.018 0.000 0.982 165 Q CA 3.209 59.014 55.803 0.004 0.000 0.838 165 Q CB 0.088 28.815 28.738 -0.018 0.000 0.899 165 Q HN -0.305 7.972 8.270 0.011 0.000 0.423 166 A N -1.307 121.536 122.820 0.037 0.000 2.067 166 A HA -0.185 nan 4.320 nan 0.000 0.219 166 A C 1.736 179.354 177.584 0.057 0.000 1.158 166 A CA 2.354 54.431 52.037 0.067 0.000 0.661 166 A CB -0.558 18.526 19.000 0.141 0.000 0.801 166 A HN -0.601 7.498 8.150 0.040 0.075 0.452 167 L N -2.250 119.001 121.223 0.047 0.000 2.162 167 L HA -0.127 nan 4.340 nan 0.000 0.205 167 L C 3.069 179.946 176.870 0.011 0.000 1.086 167 L CA 2.170 57.026 54.840 0.027 0.000 0.778 167 L CB 0.200 42.275 42.059 0.027 0.000 0.928 167 L HN 0.198 8.217 8.230 0.051 0.241 0.446 168 S N 0.302 116.008 115.700 0.010 0.000 2.399 168 S HA -0.264 nan 4.470 nan 0.000 0.231 168 S C 1.560 176.161 174.600 0.001 0.000 1.022 168 S CA 2.949 61.150 58.200 0.003 0.000 0.983 168 S CB -0.481 62.720 63.200 0.003 0.000 0.803 168 S HN 0.041 8.360 8.310 0.014 0.000 0.480 169 E N -0.295 119.909 120.200 0.007 0.000 2.427 169 E HA -0.010 nan 4.350 nan 0.000 0.196 169 E C -0.928 175.671 176.600 -0.002 0.000 1.028 169 E CA 0.144 56.547 56.400 0.006 0.000 0.864 169 E CB 0.289 29.998 29.700 0.015 0.000 0.813 169 E HN -0.642 7.718 8.360 0.012 0.008 0.514 170 A N 1.500 124.316 122.820 -0.006 0.000 2.279 170 A HA 0.270 nan 4.320 nan 0.000 0.306 170 A C -1.942 175.616 177.584 -0.043 0.000 1.300 170 A CA -2.887 49.136 52.037 -0.023 0.000 0.925 170 A CB -0.030 18.959 19.000 -0.018 0.000 1.152 170 A HN -0.593 7.364 8.150 -0.003 0.192 0.544 171 P HA 0.006 nan 4.420 nan 0.000 0.252 171 P C -1.637 175.619 177.300 -0.074 0.000 1.694 171 P CA -0.270 62.793 63.100 -0.061 0.000 1.163 171 P CB -1.658 30.003 31.700 -0.065 0.000 1.934 172 I N 3.157 123.689 120.570 -0.063 0.000 2.618 172 I HA -0.287 nan 4.170 nan 0.000 0.284 172 I C -0.323 175.760 176.117 -0.056 0.000 1.146 172 I CA 0.766 62.026 61.300 -0.066 0.000 1.425 172 I CB 0.280 38.246 38.000 -0.055 0.000 1.383 172 I HN -0.064 8.066 8.210 -0.052 0.049 0.562 173 D N 8.218 128.581 120.400 -0.061 0.000 2.947 173 D HA 0.153 nan 4.640 nan 0.000 0.224 173 D C -0.295 175.975 176.300 -0.050 0.000 1.230 173 D CA -0.624 53.346 54.000 -0.049 0.000 0.871 173 D CB 2.257 43.029 40.800 -0.046 0.000 1.671 173 D HN -0.079 8.247 8.370 -0.074 0.000 0.507 174 G N 3.976 112.752 108.800 -0.041 0.000 2.341 174 G HA2 -0.360 nan 3.960 nan 0.000 0.292 174 G HA3 -0.360 nan 3.960 nan 0.000 0.292 174 G C -0.819 174.054 174.900 -0.044 0.000 1.021 174 G CA 0.881 45.959 45.100 -0.038 0.000 0.905 174 G HN 0.510 8.779 8.290 -0.035 0.000 0.508 175 N N -7.550 111.121 118.700 -0.048 0.000 2.725 175 N HA -0.319 nan 4.740 nan 0.000 0.249 175 N C -1.329 174.136 175.510 -0.074 0.000 1.103 175 N CA 0.611 53.628 53.050 -0.055 0.000 0.707 175 N CB -1.169 37.291 38.487 -0.044 0.000 1.043 175 N HN 0.283 8.624 8.380 -0.044 0.013 0.553 176 G N -4.278 104.472 108.800 -0.084 0.000 2.719 176 G HA2 0.270 nan 3.960 nan 0.000 0.284 176 G HA3 0.270 nan 3.960 nan 0.000 0.284 176 G C -2.856 171.968 174.900 -0.126 0.000 1.488 176 G CA 0.204 45.239 45.100 -0.109 0.000 1.139 176 G HN -0.246 7.859 8.290 -0.074 0.140 0.552 177 L N 7.356 128.474 121.223 -0.175 0.000 2.387 177 L HA 0.270 nan 4.340 nan 0.000 0.267 177 L C -0.782 175.950 176.870 -0.231 0.000 1.197 177 L CA -1.823 52.900 54.840 -0.196 0.000 1.070 177 L CB -0.428 41.497 42.059 -0.224 0.000 1.349 177 L HN -0.022 8.086 8.230 -0.203 0.000 0.422 178 I N 6.919 127.386 120.570 -0.171 0.000 2.996 178 I HA -0.219 nan 4.170 nan 0.000 0.285 178 I C 0.322 176.307 176.117 -0.219 0.000 1.173 178 I CA 0.506 61.714 61.300 -0.154 0.000 1.396 178 I CB 0.445 38.385 38.000 -0.099 0.000 1.470 178 I HN -0.171 7.906 8.210 -0.138 0.050 0.586 179 D N 8.600 128.832 120.400 -0.279 0.000 2.117 179 D HA -0.296 nan 4.640 nan 0.000 0.197 179 D C 1.635 177.473 176.300 -0.771 0.000 0.987 179 D CA 2.996 56.663 54.000 -0.555 0.000 0.829 179 D CB -0.999 39.614 40.800 -0.312 0.000 0.961 179 D HN 0.000 8.248 8.370 -0.203 0.000 0.460 180 I N 0.217 120.641 120.570 -0.243 0.000 2.185 180 I HA -0.531 nan 4.170 nan 0.000 0.246 180 I C 1.951 178.040 176.117 -0.047 0.000 1.088 180 I CA 3.283 64.581 61.300 -0.004 0.000 1.347 180 I CB -0.375 37.662 38.000 0.061 0.000 1.041 180 I HN 0.014 8.153 8.210 -0.119 0.000 0.415 181 K N -1.835 118.498 120.400 -0.112 0.000 2.031 181 K HA -0.251 nan 4.320 nan 0.000 0.205 181 K C 2.174 178.724 176.600 -0.083 0.000 1.049 181 K CA 2.080 58.326 56.287 -0.068 0.000 0.939 181 K CB -0.646 31.821 32.500 -0.054 0.000 0.717 181 K HN -0.681 7.471 8.250 -0.144 0.013 0.438 182 K N 0.101 120.386 120.400 -0.192 0.000 2.160 182 K HA -0.326 nan 4.320 nan 0.000 0.206 182 K C 2.635 179.232 176.600 -0.004 0.000 1.047 182 K CA 3.192 59.391 56.287 -0.147 0.000 0.930 182 K CB -0.279 32.072 32.500 -0.248 0.000 0.720 182 K HN -0.716 7.377 8.250 -0.262 0.000 0.450 183 F N -2.739 117.243 119.950 0.054 0.000 2.146 183 F HA -0.267 nan 4.527 nan 0.000 0.298 183 F C 1.870 177.690 175.800 0.034 0.000 1.096 183 F CA 1.961 59.990 58.000 0.048 0.000 1.275 183 F CB -1.299 37.732 39.000 0.051 0.000 1.008 183 F HN -0.301 7.742 8.300 -0.407 0.013 0.480 184 A N -1.623 121.319 122.820 0.204 0.000 1.969 184 A HA -0.291 nan 4.320 nan 0.000 0.218 184 A C 1.807 179.441 177.584 0.083 0.000 1.169 184 A CA 2.769 54.876 52.037 0.118 0.000 0.635 184 A CB -0.933 18.117 19.000 0.082 0.000 0.810 184 A HN -0.477 7.782 8.150 0.181 0.000 0.445 185 Q N -1.178 118.662 119.800 0.068 0.000 2.135 185 Q HA -0.259 nan 4.340 nan 0.000 0.204 185 Q C 2.034 178.070 176.000 0.060 0.000 0.981 185 Q CA 2.802 58.633 55.803 0.047 0.000 0.856 185 Q CB -0.090 28.664 28.738 0.026 0.000 0.902 185 Q HN -0.211 8.014 8.270 0.063 0.083 0.425 186 I N -2.241 118.384 120.570 0.091 0.000 2.333 186 I HA -0.157 nan 4.170 nan 0.000 0.246 186 I C -0.112 176.048 176.117 0.071 0.000 1.106 186 I CA 2.222 63.574 61.300 0.086 0.000 1.411 186 I CB 1.048 39.119 38.000 0.117 0.000 1.082 186 I HN -0.478 7.805 8.210 0.122 0.000 0.420 187 L N -2.723 118.546 121.223 0.076 0.000 3.186 187 L HA 0.254 nan 4.340 nan 0.000 0.317 187 L C 0.063 176.963 176.870 0.049 0.000 1.296 187 L CA -0.806 54.068 54.840 0.056 0.000 0.870 187 L CB 0.399 42.488 42.059 0.049 0.000 1.302 187 L HN -0.675 7.613 8.230 0.096 0.000 0.590 188 T N 0.231 114.813 114.554 0.046 0.000 4.776 188 T HA 0.073 nan 4.350 nan 0.000 0.241 188 T C 1.056 175.776 174.700 0.032 0.000 0.809 188 T CA -0.051 62.074 62.100 0.042 0.000 1.951 188 T CB 1.015 69.909 68.868 0.042 0.000 1.929 188 T HN -0.369 7.899 8.240 0.047 0.000 0.316 189 K N 3.973 124.387 120.400 0.023 0.000 2.155 189 K HA 0.098 nan 4.320 nan 0.000 0.240 189 K C 0.531 177.131 176.600 -0.000 0.000 1.193 189 K CA -0.812 55.478 56.287 0.005 0.000 1.104 189 K CB -1.175 31.316 32.500 -0.015 0.000 1.558 189 K HN 0.173 8.438 8.250 0.024 0.000 0.313 190 G N 1.501 110.308 108.800 0.011 0.000 2.447 190 G HA2 -0.001 nan 3.960 nan 0.000 0.269 190 G HA3 -0.001 nan 3.960 nan 0.000 0.269 190 G C -1.192 173.712 174.900 0.007 0.000 1.455 190 G CA -0.772 44.338 45.100 0.016 0.000 1.061 190 G HN -0.498 7.790 8.290 0.017 0.012 0.545 191 A N -1.098 121.728 122.820 0.010 0.000 2.351 191 A HA 0.114 nan 4.320 nan 0.000 0.257 191 A C -0.617 176.961 177.584 -0.009 0.000 1.087 191 A CA 0.141 52.175 52.037 -0.004 0.000 0.798 191 A CB 0.485 19.482 19.000 -0.005 0.000 1.033 191 A HN 0.159 8.319 8.150 0.018 0.000 0.488 192 K N 0.692 121.068 120.400 -0.040 0.000 2.207 192 K HA 0.160 nan 4.320 nan 0.000 0.255 192 K C -0.902 175.613 176.600 -0.142 0.000 0.941 192 K CA -0.400 55.840 56.287 -0.079 0.000 0.825 192 K CB 1.204 33.654 32.500 -0.082 0.000 1.119 192 K HN 0.136 8.360 8.250 -0.044 0.000 0.430 193 E N 3.208 123.266 120.200 -0.236 0.000 2.248 193 E HA 0.235 nan 4.350 nan 0.000 0.267 193 E C -1.254 175.231 176.600 -0.192 0.000 0.877 193 E CA -0.533 55.603 56.400 -0.439 0.000 0.759 193 E CB 1.183 30.169 29.700 -1.190 0.000 1.182 193 E HN 0.197 8.438 8.360 -0.198 0.000 0.418 194 E N 4.930 125.131 120.200 0.002 0.000 2.722 194 E HA 0.059 nan 4.350 nan 0.000 0.324 194 E C -1.661 175.079 176.600 0.234 0.000 1.060 194 E CA 0.761 57.274 56.400 0.188 0.000 0.902 194 E CB 0.105 29.869 29.700 0.107 0.000 1.302 194 E HN 0.253 8.623 8.360 0.017 0.000 0.401 195 G N -0.120 108.908 108.800 0.379 0.000 3.353 195 G HA2 -0.103 nan 3.960 nan 0.000 0.682 195 G HA3 -0.103 nan 3.960 nan 0.000 0.682 195 G C -1.817 173.228 174.900 0.243 0.000 1.192 195 G CA -0.371 44.877 45.100 0.247 0.000 1.111 195 G HN -0.066 8.589 8.290 0.609 0.000 0.493 196 A N 0.000 122.997 122.820 0.294 0.000 2.254 196 A HA 0.000 nan 4.320 nan 0.000 0.244 196 A CA 0.000 52.174 52.037 0.229 0.000 0.836 196 A CB 0.000 19.152 19.000 0.253 0.000 0.831 196 A HN 0.000 8.488 8.150 0.563 0.000 0.486