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 3ftp_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKTLDKQVAI VTGASRGIGR AIALELARRG AMVIGTATTE AGAEGIGAAF DATA SEQUENCE KQAGLEGRGA VLNVNDATAV DALVESTLKE FGALNVLVNN AGITQDQLAM DATA SEQUENCE RMKDDEWDAV IDTNLKAVFR LSRAVLRPMM KARGGRIVNI TSVVGSAGNP DATA SEQUENCE GQVNYAAAKA GVAGMTRALA REIGSRGITV NCVAPGFIDT DXXXXXXXEQ DATA SEQUENCE QTALKTQIPL GRLGSPEDIA HAVAFLASPQ AGYITGTTLH VNGGMFMS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.022 54.000 0.036 0.000 0.868 2 D CB 0.000 40.819 40.800 0.031 0.000 0.688 3 K N 1.891 122.306 120.400 0.025 0.000 3.192 3 K HA 0.287 4.607 4.320 0.000 0.000 0.269 3 K C 1.606 178.215 176.600 0.015 0.000 1.270 3 K CA 0.837 57.135 56.287 0.018 0.000 1.249 3 K CB -0.454 32.052 32.500 0.011 0.000 1.528 3 K HN 0.625 nan 8.250 nan 0.000 0.360 4 T N -2.783 111.785 114.554 0.023 0.000 3.051 4 T HA -0.038 4.312 4.350 0.000 0.000 0.269 4 T C 1.102 175.805 174.700 0.006 0.000 1.127 4 T CA 0.737 62.849 62.100 0.020 0.000 1.107 4 T CB -0.066 68.824 68.868 0.037 0.000 0.898 4 T HN 0.276 nan 8.240 nan 0.000 0.517 5 L N 0.570 121.793 121.223 0.001 0.000 2.857 5 L HA 0.348 4.688 4.340 0.000 0.000 0.249 5 L C 0.266 177.122 176.870 -0.022 0.000 1.172 5 L CA -0.594 54.238 54.840 -0.015 0.000 0.980 5 L CB -0.129 41.919 42.059 -0.019 0.000 1.299 5 L HN 0.099 nan 8.230 nan 0.000 0.535 6 D N 2.814 123.205 120.400 -0.014 0.000 2.772 6 D HA 0.024 4.664 4.640 0.000 0.000 0.227 6 D C 1.226 177.513 176.300 -0.022 0.000 1.114 6 D CA 1.719 55.709 54.000 -0.016 0.000 0.832 6 D CB 0.593 41.389 40.800 -0.007 0.000 1.154 6 D HN 0.279 nan 8.370 nan 0.000 0.514 7 K N 1.636 122.018 120.400 -0.029 0.000 3.341 7 K HA -0.265 4.055 4.320 0.000 0.000 0.305 7 K C 0.481 177.056 176.600 -0.041 0.000 1.270 7 K CA 1.784 58.054 56.287 -0.027 0.000 0.897 7 K CB -2.567 29.927 32.500 -0.010 0.000 1.264 7 K HN 0.733 nan 8.250 nan 0.000 0.468 8 Q N -0.798 118.967 119.800 -0.058 0.000 2.221 8 Q HA 0.689 5.029 4.340 0.000 0.000 0.242 8 Q C -0.212 175.716 176.000 -0.120 0.000 0.940 8 Q CA -0.758 55.004 55.803 -0.070 0.000 0.896 8 Q CB 2.064 30.767 28.738 -0.058 0.000 1.226 8 Q HN 0.306 nan 8.270 nan 0.000 0.463 9 V N 1.018 120.853 119.914 -0.131 0.000 2.448 9 V HA 0.660 4.780 4.120 0.000 0.000 0.295 9 V C -0.793 175.206 176.094 -0.158 0.000 1.025 9 V CA -0.500 61.672 62.300 -0.214 0.000 0.859 9 V CB 1.432 33.122 31.823 -0.221 0.000 0.988 9 V HN 0.824 nan 8.190 nan 0.000 0.431 10 A N 6.080 128.796 122.820 -0.173 0.000 2.371 10 A HA 0.895 5.215 4.320 0.000 0.000 0.311 10 A C -0.962 176.564 177.584 -0.097 0.000 1.068 10 A CA -0.536 51.437 52.037 -0.107 0.000 0.744 10 A CB 1.113 20.066 19.000 -0.079 0.000 1.239 10 A HN 0.748 nan 8.150 nan 0.000 0.435 11 I N 2.241 122.774 120.570 -0.061 0.000 2.354 11 I HA 0.387 4.558 4.170 0.000 0.000 0.292 11 I C -0.755 175.352 176.117 -0.016 0.000 0.989 11 I CA -0.755 60.524 61.300 -0.035 0.000 1.188 11 I CB 1.967 39.950 38.000 -0.029 0.000 1.342 11 I HN 0.316 nan 8.210 nan 0.000 0.457 12 V N 4.866 124.784 119.914 0.007 0.000 2.334 12 V HA 0.266 4.387 4.120 0.000 0.000 0.281 12 V C 0.412 176.512 176.094 0.010 0.000 1.016 12 V CA -0.687 61.619 62.300 0.010 0.000 0.832 12 V CB 1.350 33.189 31.823 0.027 0.000 0.999 12 V HN 0.837 nan 8.190 nan 0.000 0.439 13 T N 1.012 115.566 114.554 -0.001 0.000 2.897 13 T HA 0.533 4.883 4.350 0.000 0.000 0.294 13 T C 0.955 175.654 174.700 -0.002 0.000 1.004 13 T CA 0.402 62.502 62.100 -0.001 0.000 1.106 13 T CB 1.300 70.164 68.868 -0.007 0.000 0.949 13 T HN 1.935 nan 8.240 nan 0.000 0.520 14 G N 1.384 110.184 108.800 -0.001 0.000 2.298 14 G HA2 0.034 3.994 3.960 0.000 0.000 0.287 14 G HA3 0.034 3.994 3.960 0.000 0.000 0.287 14 G C 0.521 175.414 174.900 -0.012 0.000 1.075 14 G CA -0.131 44.966 45.100 -0.004 0.000 0.960 14 G HN 1.579 nan 8.290 nan 0.000 0.502 15 A N -0.405 122.406 122.820 -0.015 0.000 2.379 15 A HA 0.663 4.983 4.320 0.000 0.000 0.236 15 A C 2.031 179.578 177.584 -0.063 0.000 1.272 15 A CA 1.593 53.610 52.037 -0.034 0.000 0.886 15 A CB -0.018 18.971 19.000 -0.018 0.000 0.962 15 A HN 1.311 nan 8.150 nan 0.000 0.504 16 S N -0.461 115.212 115.700 -0.046 0.000 2.414 16 S HA 0.213 4.683 4.470 0.000 0.000 0.227 16 S C 1.254 175.818 174.600 -0.061 0.000 1.022 16 S CA 1.520 59.688 58.200 -0.054 0.000 0.958 16 S CB -0.140 63.041 63.200 -0.033 0.000 0.797 16 S HN 0.996 nan 8.310 nan 0.000 0.493 17 R N -0.757 119.714 120.500 -0.049 0.000 2.810 17 R HA 0.667 5.008 4.340 0.000 0.000 0.266 17 R C 1.184 177.461 176.300 -0.037 0.000 1.061 17 R CA 0.051 56.125 56.100 -0.044 0.000 0.943 17 R CB -1.015 29.266 30.300 -0.031 0.000 1.237 17 R HN 0.863 nan 8.270 nan 0.000 0.459 18 G N 0.414 109.196 108.800 -0.030 0.000 2.686 18 G HA2 -0.365 3.595 3.960 0.000 0.000 0.359 18 G HA3 -0.365 3.595 3.960 0.000 0.000 0.359 18 G C 1.391 176.276 174.900 -0.024 0.000 1.222 18 G CA 1.673 46.761 45.100 -0.020 0.000 0.956 18 G HN 1.234 nan 8.290 nan 0.000 0.565 19 I N 1.586 122.148 120.570 -0.013 0.000 2.179 19 I HA -0.084 4.087 4.170 0.000 0.000 0.242 19 I C 3.163 179.265 176.117 -0.024 0.000 1.088 19 I CA 1.760 63.053 61.300 -0.012 0.000 1.357 19 I CB -0.799 37.203 38.000 0.003 0.000 1.051 19 I HN 0.562 nan 8.210 nan 0.000 0.409 20 G N 0.480 109.266 108.800 -0.024 0.000 2.440 20 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 20 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 20 G C 1.794 176.662 174.900 -0.053 0.000 1.154 20 G CA 0.717 45.799 45.100 -0.030 0.000 0.767 20 G HN 0.277 nan 8.290 nan 0.000 0.552 21 R N 0.538 120.994 120.500 -0.074 0.000 2.073 21 R HA 0.010 4.350 4.340 0.000 0.000 0.234 21 R C 2.867 179.098 176.300 -0.114 0.000 1.134 21 R CA 1.488 57.516 56.100 -0.121 0.000 0.952 21 R CB -0.400 29.830 30.300 -0.116 0.000 0.850 21 R HN 0.294 nan 8.270 nan 0.000 0.433 22 A N 0.976 123.748 122.820 -0.080 0.000 1.930 22 A HA -0.113 4.207 4.320 0.000 0.000 0.217 22 A C 2.144 179.680 177.584 -0.080 0.000 1.175 22 A CA 1.217 53.206 52.037 -0.080 0.000 0.627 22 A CB -0.418 18.542 19.000 -0.067 0.000 0.815 22 A HN 0.345 nan 8.150 nan 0.000 0.443 23 I N -0.226 120.309 120.570 -0.060 0.000 2.142 23 I HA -0.296 3.874 4.170 0.000 0.000 0.240 23 I C 3.028 179.141 176.117 -0.007 0.000 1.078 23 I CA 1.131 62.408 61.300 -0.039 0.000 1.343 23 I CB -0.427 37.560 38.000 -0.022 0.000 1.046 23 I HN 0.354 nan 8.210 nan 0.000 0.405 24 A N 0.987 123.808 122.820 0.001 0.000 1.892 24 A HA -0.212 4.109 4.320 0.000 0.000 0.218 24 A C 2.309 180.004 177.584 0.184 0.000 1.188 24 A CA 1.724 53.817 52.037 0.093 0.000 0.631 24 A CB -1.037 17.981 19.000 0.030 0.000 0.822 24 A HN 0.404 nan 8.150 nan 0.000 0.447 25 L N -1.212 120.034 121.223 0.038 0.000 2.046 25 L HA -0.180 4.160 4.340 0.000 0.000 0.208 25 L C 2.682 179.600 176.870 0.080 0.000 1.077 25 L CA 1.727 56.618 54.840 0.084 0.000 0.747 25 L CB -0.458 41.580 42.059 -0.035 0.000 0.896 25 L HN 0.474 nan 8.230 nan 0.000 0.432 26 E N 0.612 120.815 120.200 0.006 0.000 2.150 26 E HA -0.161 4.189 4.350 0.000 0.000 0.193 26 E C 2.174 178.785 176.600 0.019 0.000 0.985 26 E CA 1.084 57.471 56.400 -0.022 0.000 0.814 26 E CB -0.157 29.462 29.700 -0.133 0.000 0.752 26 E HN 0.370 nan 8.360 nan 0.000 0.466 27 L N -0.271 120.971 121.223 0.032 0.000 2.056 27 L HA -0.103 4.237 4.340 0.000 0.000 0.207 27 L C 2.482 179.367 176.870 0.026 0.000 1.078 27 L CA 1.102 55.958 54.840 0.026 0.000 0.749 27 L CB -0.639 41.432 42.059 0.020 0.000 0.901 27 L HN 0.210 nan 8.230 nan 0.000 0.433 28 A N 0.087 122.949 122.820 0.070 0.000 1.898 28 A HA -0.174 4.146 4.320 0.000 0.000 0.216 28 A C 2.361 179.962 177.584 0.029 0.000 1.181 28 A CA 1.148 53.201 52.037 0.026 0.000 0.620 28 A CB -0.455 18.603 19.000 0.096 0.000 0.819 28 A HN 0.289 nan 8.150 nan 0.000 0.442 29 R N -0.600 119.935 120.500 0.058 0.000 2.159 29 R HA -0.093 4.247 4.340 0.000 0.000 0.237 29 R C 1.607 177.928 176.300 0.035 0.000 1.131 29 R CA 1.392 57.521 56.100 0.048 0.000 0.982 29 R CB -0.222 30.110 30.300 0.054 0.000 0.868 29 R HN 0.460 nan 8.270 nan 0.000 0.453 30 R N -0.855 119.662 120.500 0.029 0.000 2.359 30 R HA 0.099 4.439 4.340 0.000 0.000 0.231 30 R C 0.888 177.191 176.300 0.006 0.000 0.913 30 R CA 0.537 56.653 56.100 0.026 0.000 1.075 30 R CB 1.038 31.360 30.300 0.036 0.000 1.087 30 R HN 0.413 nan 8.270 nan 0.000 0.515 31 G N 0.186 108.981 108.800 -0.008 0.000 2.284 31 G HA2 -0.226 3.735 3.960 0.000 0.000 0.201 31 G HA3 -0.226 3.735 3.960 0.000 0.000 0.201 31 G C 0.246 175.115 174.900 -0.053 0.000 0.998 31 G CA -0.213 44.872 45.100 -0.024 0.000 0.651 31 G HN 0.430 nan 8.290 nan 0.000 0.489 32 A N 0.508 123.292 122.820 -0.061 0.000 2.425 32 A HA 0.689 5.009 4.320 0.000 0.000 0.242 32 A C 0.411 177.896 177.584 -0.164 0.000 1.077 32 A CA 0.914 52.891 52.037 -0.101 0.000 0.781 32 A CB 0.420 19.368 19.000 -0.087 0.000 1.020 32 A HN 1.267 nan 8.150 nan 0.000 0.494 33 M N 3.133 122.596 119.600 -0.229 0.000 2.108 33 M HA 0.495 4.975 4.480 0.000 0.000 0.354 33 M C -1.156 174.912 176.300 -0.387 0.000 1.229 33 M CA -0.257 54.831 55.300 -0.355 0.000 1.081 33 M CB 0.513 32.834 32.600 -0.465 0.000 1.606 33 M HN 0.281 nan 8.290 nan 0.000 0.467 34 V N 7.378 127.052 119.914 -0.400 0.000 2.487 34 V HA 0.519 4.639 4.120 0.000 0.000 0.298 34 V C -0.328 175.639 176.094 -0.211 0.000 1.028 34 V CA -0.652 61.498 62.300 -0.249 0.000 0.860 34 V CB 1.607 33.375 31.823 -0.091 0.000 0.991 34 V HN 0.776 nan 8.190 nan 0.000 0.427 35 I N 4.035 124.546 120.570 -0.098 0.000 2.328 35 I HA 0.554 4.724 4.170 0.000 0.000 0.287 35 I C 0.873 177.038 176.117 0.080 0.000 1.012 35 I CA -0.127 61.176 61.300 0.006 0.000 1.195 35 I CB 1.483 39.480 38.000 -0.006 0.000 1.350 35 I HN 0.733 nan 8.210 nan 0.000 0.464 36 G N 3.682 112.585 108.800 0.171 0.000 2.348 36 G HA2 0.542 4.502 3.960 0.000 0.000 0.312 36 G HA3 0.542 4.502 3.960 0.000 0.000 0.312 36 G C -0.141 174.801 174.900 0.070 0.000 1.126 36 G CA -0.279 44.891 45.100 0.117 0.000 0.865 36 G HN 0.550 nan 8.290 nan 0.000 0.474 37 T N -1.123 113.453 114.554 0.037 0.000 2.925 37 T HA 0.813 5.164 4.350 0.000 0.000 0.285 37 T C -0.023 174.684 174.700 0.013 0.000 1.021 37 T CA -0.187 61.928 62.100 0.025 0.000 1.042 37 T CB 2.012 70.890 68.868 0.017 0.000 1.037 37 T HN 1.322 nan 8.240 nan 0.000 0.481 38 A N 1.362 124.189 122.820 0.012 0.000 2.569 38 A HA 0.735 5.055 4.320 0.000 0.000 0.290 38 A C 1.086 178.673 177.584 0.006 0.000 1.136 38 A CA -0.254 51.786 52.037 0.004 0.000 0.710 38 A CB 0.886 19.887 19.000 0.001 0.000 1.303 38 A HN 1.148 nan 8.150 nan 0.000 0.413 39 T N -2.186 112.370 114.554 0.003 0.000 3.067 39 T HA 0.244 4.595 4.350 0.000 0.000 0.261 39 T C 0.801 175.504 174.700 0.005 0.000 1.110 39 T CA 1.406 63.508 62.100 0.004 0.000 1.113 39 T CB -0.654 68.216 68.868 0.003 0.000 0.917 39 T HN 1.527 nan 8.240 nan 0.000 0.499 40 T N -1.554 113.002 114.554 0.004 0.000 2.901 40 T HA 0.571 4.921 4.350 0.000 0.000 0.293 40 T C 0.201 174.904 174.700 0.006 0.000 1.084 40 T CA -0.769 61.334 62.100 0.005 0.000 1.008 40 T CB 2.289 71.158 68.868 0.002 0.000 1.170 40 T HN -0.146 nan 8.240 nan 0.000 0.509 41 E N 0.964 121.168 120.200 0.007 0.000 2.077 41 E HA 0.076 4.427 4.350 0.000 0.000 0.193 41 E C 2.398 179.003 176.600 0.008 0.000 0.989 41 E CA 1.788 58.194 56.400 0.010 0.000 0.800 41 E CB -0.883 28.823 29.700 0.009 0.000 0.746 41 E HN 0.783 nan 8.360 nan 0.000 0.452 42 A N 0.857 123.680 122.820 0.004 0.000 1.892 42 A HA -0.174 4.146 4.320 0.000 0.000 0.218 42 A C 2.473 180.056 177.584 -0.002 0.000 1.188 42 A CA 2.143 54.181 52.037 0.001 0.000 0.631 42 A CB -1.477 17.522 19.000 -0.002 0.000 0.822 42 A HN 0.362 nan 8.150 nan 0.000 0.447 43 G N -0.602 108.196 108.800 -0.003 0.000 2.459 43 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 43 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 43 G C 1.818 176.716 174.900 -0.003 0.000 1.183 43 G CA 1.856 46.951 45.100 -0.007 0.000 0.776 43 G HN 0.929 nan 8.290 nan 0.000 0.552 44 A N 0.833 123.658 122.820 0.008 0.000 1.908 44 A HA -0.092 4.228 4.320 0.000 0.000 0.218 44 A C 2.204 179.803 177.584 0.026 0.000 1.181 44 A CA 2.073 54.123 52.037 0.022 0.000 0.627 44 A CB -0.448 18.569 19.000 0.028 0.000 0.818 44 A HN 0.506 nan 8.150 nan 0.000 0.445 45 E N -0.897 119.313 120.200 0.018 0.000 2.106 45 E HA -0.088 4.262 4.350 0.000 0.000 0.192 45 E C 2.149 178.753 176.600 0.008 0.000 0.984 45 E CA 0.679 57.091 56.400 0.020 0.000 0.806 45 E CB -0.353 29.355 29.700 0.015 0.000 0.750 45 E HN 0.622 nan 8.360 nan 0.000 0.458 46 G N 1.467 110.262 108.800 -0.009 0.000 2.422 46 G HA2 -0.220 3.741 3.960 0.000 0.000 0.218 46 G HA3 -0.220 3.741 3.960 0.000 0.000 0.218 46 G C 1.610 176.471 174.900 -0.064 0.000 1.146 46 G CA 0.431 45.512 45.100 -0.032 0.000 0.769 46 G HN 0.093 nan 8.290 nan 0.000 0.547 47 I N 1.259 121.791 120.570 -0.063 0.000 2.142 47 I HA -0.101 4.069 4.170 0.000 0.000 0.240 47 I C 3.138 179.199 176.117 -0.094 0.000 1.078 47 I CA 1.162 62.383 61.300 -0.131 0.000 1.343 47 I CB -0.582 37.386 38.000 -0.053 0.000 1.046 47 I HN 0.231 nan 8.210 nan 0.000 0.405 48 G N 0.484 109.330 108.800 0.078 0.000 2.476 48 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 48 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 48 G C 1.838 176.805 174.900 0.113 0.000 1.164 48 G CA 1.023 46.230 45.100 0.179 0.000 0.768 48 G HN 0.520 nan 8.290 nan 0.000 0.560 49 A N 1.078 123.918 122.820 0.034 0.000 1.908 49 A HA 0.220 4.540 4.320 0.000 0.000 0.218 49 A C 2.829 180.404 177.584 -0.015 0.000 1.181 49 A CA 2.405 54.450 52.037 0.014 0.000 0.627 49 A CB -0.785 18.212 19.000 -0.004 0.000 0.818 49 A HN 0.895 nan 8.150 nan 0.000 0.445 50 A N -1.172 121.588 122.820 -0.099 0.000 1.933 50 A HA 0.052 4.372 4.320 0.000 0.000 0.218 50 A C 1.906 179.408 177.584 -0.136 0.000 1.175 50 A CA 1.483 53.423 52.037 -0.163 0.000 0.628 50 A CB -0.689 18.141 19.000 -0.283 0.000 0.814 50 A HN 0.435 nan 8.150 nan 0.000 0.444 51 F N 0.258 120.206 119.950 -0.003 0.000 2.075 51 F HA -0.099 4.429 4.527 0.003 0.000 0.297 51 F C 2.288 178.089 175.800 0.001 0.000 1.113 51 F CA 1.790 59.788 58.000 -0.003 0.000 1.218 51 F CB -0.546 38.452 39.000 -0.002 0.000 0.984 51 F HN 0.104 nan 8.300 nan 0.000 0.472 52 K N -0.062 120.456 120.400 0.196 0.000 2.103 52 K HA -0.264 4.056 4.320 0.000 0.000 0.207 52 K C 2.099 178.741 176.600 0.070 0.000 1.048 52 K CA 1.618 57.971 56.287 0.110 0.000 0.930 52 K CB -0.376 32.174 32.500 0.083 0.000 0.716 52 K HN 0.314 nan 8.250 nan 0.000 0.444 53 Q N 0.341 120.169 119.800 0.047 0.000 2.226 53 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 53 Q C 1.568 177.588 176.000 0.033 0.000 0.975 53 Q CA 1.437 57.257 55.803 0.027 0.000 0.866 53 Q CB 0.005 28.747 28.738 0.005 0.000 0.915 53 Q HN 0.329 nan 8.270 nan 0.000 0.440 54 A N -0.334 122.516 122.820 0.049 0.000 2.218 54 A HA 0.318 4.638 4.320 0.000 0.000 0.209 54 A C 1.372 178.994 177.584 0.063 0.000 1.168 54 A CA 0.623 52.693 52.037 0.054 0.000 0.804 54 A CB -0.323 18.717 19.000 0.068 0.000 0.834 54 A HN 0.608 nan 8.150 nan 0.000 0.482 55 G N -0.619 108.222 108.800 0.068 0.000 2.246 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.273 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.273 55 G C -0.124 174.814 174.900 0.063 0.000 1.055 55 G CA 0.549 45.684 45.100 0.057 0.000 0.851 55 G HN 0.472 nan 8.290 nan 0.000 0.500 56 L N -0.555 120.727 121.223 0.098 0.000 2.330 56 L HA 0.588 4.928 4.340 0.000 0.000 0.271 56 L C 0.453 177.333 176.870 0.016 0.000 1.013 56 L CA -1.364 53.523 54.840 0.078 0.000 0.816 56 L CB 1.265 43.425 42.059 0.170 0.000 1.287 56 L HN -0.016 nan 8.230 nan 0.000 0.435 57 E N 1.207 121.359 120.200 -0.081 0.000 2.392 57 E HA 0.586 4.936 4.350 0.000 0.000 0.259 57 E C 0.144 176.434 176.600 -0.517 0.000 1.108 57 E CA 0.114 56.408 56.400 -0.177 0.000 0.916 57 E CB 1.363 30.983 29.700 -0.133 0.000 0.989 57 E HN 0.779 nan 8.360 nan 0.000 0.432 58 G N 0.547 108.979 108.800 -0.614 0.000 2.337 58 G HA2 0.272 4.232 3.960 0.000 0.000 0.310 58 G HA3 0.272 4.232 3.960 0.000 0.000 0.310 58 G C -1.317 173.296 174.900 -0.478 0.000 1.534 58 G CA -0.963 43.385 45.100 -1.253 0.000 0.982 58 G HN 0.401 nan 8.290 nan 0.000 0.672 59 R N -0.583 119.808 120.500 -0.181 0.000 2.725 59 R HA 0.702 5.042 4.340 0.000 0.000 0.277 59 R C 0.233 176.686 176.300 0.255 0.000 0.987 59 R CA -0.027 56.146 56.100 0.122 0.000 0.901 59 R CB 2.031 32.376 30.300 0.076 0.000 1.207 59 R HN 1.241 nan 8.270 nan 0.000 0.463 60 G N 1.133 110.052 108.800 0.198 0.000 2.356 60 G HA2 0.671 4.631 3.960 0.000 0.000 0.322 60 G HA3 0.671 4.631 3.960 0.000 0.000 0.322 60 G C -1.272 173.682 174.900 0.091 0.000 1.125 60 G CA -0.300 44.882 45.100 0.137 0.000 0.885 60 G HN 0.658 nan 8.290 nan 0.000 0.467 61 A N 1.340 124.202 122.820 0.070 0.000 2.469 61 A HA 0.760 5.081 4.320 0.000 0.000 0.299 61 A C -0.634 176.971 177.584 0.035 0.000 1.098 61 A CA -0.545 51.522 52.037 0.051 0.000 0.737 61 A CB 1.824 20.854 19.000 0.050 0.000 1.312 61 A HN 0.919 nan 8.150 nan 0.000 0.414 62 V N 1.372 121.302 119.914 0.027 0.000 2.498 62 V HA 0.490 4.610 4.120 0.000 0.000 0.279 62 V C -0.575 175.528 176.094 0.016 0.000 1.048 62 V CA -0.108 62.203 62.300 0.019 0.000 0.967 62 V CB 0.852 32.685 31.823 0.015 0.000 0.988 62 V HN 0.735 nan 8.190 nan 0.000 0.473 63 L N 5.156 126.386 121.223 0.012 0.000 2.476 63 L HA 0.536 4.876 4.340 0.000 0.000 0.269 63 L C -0.526 176.347 176.870 0.006 0.000 0.965 63 L CA -0.340 54.505 54.840 0.008 0.000 0.845 63 L CB 1.927 43.991 42.059 0.007 0.000 1.259 63 L HN 0.593 nan 8.230 nan 0.000 0.403 64 N N 3.410 122.113 118.700 0.005 0.000 2.415 64 N HA 0.108 4.848 4.740 0.000 0.000 0.250 64 N C 1.141 176.652 175.510 0.003 0.000 1.127 64 N CA 0.166 53.219 53.050 0.005 0.000 0.945 64 N CB 1.105 39.596 38.487 0.006 0.000 1.196 64 N HN 0.575 nan 8.380 nan 0.000 0.499 65 V N 1.331 121.246 119.914 0.001 0.000 2.867 65 V HA -0.149 3.971 4.120 0.000 0.000 0.260 65 V C 1.104 177.199 176.094 0.001 0.000 1.099 65 V CA 1.611 63.910 62.300 -0.003 0.000 1.122 65 V CB -0.818 31.002 31.823 -0.004 0.000 0.708 65 V HN 0.549 nan 8.190 nan 0.000 0.490 66 N N 0.477 119.181 118.700 0.007 0.000 2.422 66 N HA -0.005 4.735 4.740 0.000 0.000 0.181 66 N C 0.512 176.030 175.510 0.014 0.000 1.080 66 N CA 0.531 53.589 53.050 0.013 0.000 0.893 66 N CB 0.054 38.550 38.487 0.015 0.000 0.973 66 N HN 0.517 nan 8.380 nan 0.000 0.456 67 D N 0.721 121.126 120.400 0.009 0.000 2.365 67 D HA 0.201 4.841 4.640 0.000 0.000 0.237 67 D C 0.729 177.031 176.300 0.002 0.000 1.190 67 D CA -0.330 53.674 54.000 0.008 0.000 0.867 67 D CB 1.068 41.872 40.800 0.006 0.000 1.050 67 D HN 0.140 nan 8.370 nan 0.000 0.491 68 A N 3.349 126.172 122.820 0.005 0.000 1.972 68 A HA -0.156 4.164 4.320 0.000 0.000 0.219 68 A C 2.035 179.613 177.584 -0.009 0.000 1.169 68 A CA 1.673 53.707 52.037 -0.005 0.000 0.635 68 A CB -0.442 18.562 19.000 0.006 0.000 0.810 68 A HN 0.617 nan 8.150 nan 0.000 0.446 69 T N 0.377 114.930 114.554 -0.002 0.000 2.674 69 T HA -0.032 4.318 4.350 0.000 0.000 0.265 69 T C 2.248 176.945 174.700 -0.005 0.000 1.039 69 T CA 1.646 63.744 62.100 -0.003 0.000 1.150 69 T CB -0.504 68.365 68.868 0.001 0.000 0.864 69 T HN 0.602 nan 8.240 nan 0.000 0.427 70 A N 0.838 123.657 122.820 -0.003 0.000 1.972 70 A HA -0.027 4.293 4.320 0.000 0.000 0.219 70 A C 2.576 180.156 177.584 -0.006 0.000 1.169 70 A CA 1.196 53.232 52.037 -0.002 0.000 0.635 70 A CB -0.948 18.053 19.000 0.001 0.000 0.810 70 A HN 0.355 nan 8.150 nan 0.000 0.446 71 V N 0.688 120.594 119.914 -0.014 0.000 2.270 71 V HA -0.211 3.909 4.120 0.000 0.000 0.245 71 V C 2.095 178.172 176.094 -0.028 0.000 1.043 71 V CA 2.190 64.475 62.300 -0.024 0.000 1.014 71 V CB -0.711 31.089 31.823 -0.039 0.000 0.645 71 V HN 0.554 nan 8.190 nan 0.000 0.447 72 D N 0.517 120.899 120.400 -0.030 0.000 2.178 72 D HA -0.126 4.514 4.640 0.000 0.000 0.201 72 D C 2.153 178.444 176.300 -0.016 0.000 0.980 72 D CA 1.535 55.517 54.000 -0.029 0.000 0.842 72 D CB -0.110 40.674 40.800 -0.028 0.000 0.948 72 D HN 0.472 nan 8.370 nan 0.000 0.472 73 A N 1.074 123.888 122.820 -0.010 0.000 1.898 73 A HA -0.100 4.220 4.320 0.000 0.000 0.216 73 A C 2.191 179.777 177.584 0.003 0.000 1.181 73 A CA 0.698 52.734 52.037 -0.003 0.000 0.620 73 A CB -0.597 18.403 19.000 -0.001 0.000 0.819 73 A HN 0.215 nan 8.150 nan 0.000 0.442 74 L N -0.025 121.200 121.223 0.004 0.000 2.083 74 L HA -0.091 4.249 4.340 0.000 0.000 0.209 74 L C 2.284 179.164 176.870 0.017 0.000 1.083 74 L CA 1.776 56.624 54.840 0.014 0.000 0.752 74 L CB -0.390 41.675 42.059 0.011 0.000 0.899 74 L HN 0.139 nan 8.230 nan 0.000 0.433 75 V N -0.287 119.628 119.914 0.003 0.000 2.295 75 V HA -0.237 3.883 4.120 0.000 0.000 0.246 75 V C 2.646 178.748 176.094 0.012 0.000 1.049 75 V CA 1.797 64.099 62.300 0.002 0.000 1.024 75 V CB -0.685 31.128 31.823 -0.017 0.000 0.648 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 E N 1.310 121.514 120.200 0.006 0.000 2.072 76 E HA -0.179 4.171 4.350 0.000 0.000 0.191 76 E C 2.360 178.970 176.600 0.015 0.000 0.985 76 E CA 1.827 58.231 56.400 0.007 0.000 0.801 76 E CB -0.447 29.253 29.700 -0.000 0.000 0.750 76 E HN 0.695 nan 8.360 nan 0.000 0.452 77 S N -1.451 114.261 115.700 0.019 0.000 2.428 77 S HA -0.078 4.392 4.470 0.000 0.000 0.230 77 S C 2.019 176.649 174.600 0.051 0.000 1.014 77 S CA 1.302 59.515 58.200 0.021 0.000 0.957 77 S CB -0.602 62.609 63.200 0.018 0.000 0.784 77 S HN 0.233 nan 8.310 nan 0.000 0.499 78 T N 2.844 117.450 114.554 0.087 0.000 2.812 78 T HA 0.165 4.516 4.350 0.000 0.000 0.264 78 T C 1.684 176.496 174.700 0.187 0.000 1.042 78 T CA 1.301 63.511 62.100 0.183 0.000 1.140 78 T CB -0.448 68.496 68.868 0.128 0.000 0.870 78 T HN 0.290 nan 8.240 nan 0.000 0.445 79 L N 0.767 122.046 121.223 0.093 0.000 1.976 79 L HA -0.091 4.249 4.340 0.000 0.000 0.209 79 L C 2.646 179.540 176.870 0.040 0.000 1.071 79 L CA 1.484 56.367 54.840 0.070 0.000 0.746 79 L CB -0.507 41.572 42.059 0.034 0.000 0.890 79 L HN 0.177 nan 8.230 nan 0.000 0.432 80 K N 0.384 120.790 120.400 0.010 0.000 2.049 80 K HA -0.342 3.978 4.320 0.000 0.000 0.219 80 K C 2.078 178.633 176.600 -0.075 0.000 1.056 80 K CA 2.544 58.816 56.287 -0.026 0.000 0.946 80 K CB -0.198 32.283 32.500 -0.031 0.000 0.723 80 K HN 0.328 nan 8.250 nan 0.000 0.453 81 E N -1.574 118.549 120.200 -0.129 0.000 2.208 81 E HA -0.130 4.220 4.350 0.000 0.000 0.193 81 E C 1.103 177.361 176.600 -0.571 0.000 0.988 81 E CA 1.056 57.231 56.400 -0.376 0.000 0.828 81 E CB 0.142 29.519 29.700 -0.537 0.000 0.763 81 E HN 0.389 nan 8.360 nan 0.000 0.478 82 F N -1.209 118.728 119.950 -0.023 0.000 2.789 82 F HA 0.360 4.885 4.527 -0.003 0.000 0.320 82 F C 1.284 177.070 175.800 -0.023 0.000 1.079 82 F CA 0.322 58.306 58.000 -0.026 0.000 1.205 82 F CB 1.190 40.172 39.000 -0.031 0.000 1.046 82 F HN 0.080 nan 8.300 nan 0.000 0.586 83 G N 1.511 110.386 108.800 0.125 0.000 2.273 83 G HA2 0.103 4.063 3.960 0.000 0.000 0.280 83 G HA3 0.103 4.063 3.960 0.000 0.000 0.280 83 G C -0.014 174.926 174.900 0.067 0.000 1.047 83 G CA 0.308 45.449 45.100 0.067 0.000 0.869 83 G HN 0.985 nan 8.290 nan 0.000 0.502 84 A N -1.221 121.648 122.820 0.082 0.000 2.581 84 A HA 0.783 5.103 4.320 0.000 0.000 0.294 84 A C -1.162 176.436 177.584 0.023 0.000 1.035 84 A CA 0.053 52.115 52.037 0.041 0.000 0.684 84 A CB 1.091 20.110 19.000 0.031 0.000 1.282 84 A HN 1.569 nan 8.150 nan 0.000 0.417 85 L N 2.005 123.225 121.223 -0.005 0.000 2.617 85 L HA 0.402 4.742 4.340 0.000 0.000 0.259 85 L C -0.250 176.600 176.870 -0.033 0.000 0.995 85 L CA -0.331 54.493 54.840 -0.026 0.000 0.899 85 L CB 1.357 43.406 42.059 -0.017 0.000 1.181 85 L HN 0.936 nan 8.230 nan 0.000 0.437 86 N N 1.699 120.372 118.700 -0.046 0.000 2.414 86 N HA 0.177 4.918 4.740 0.000 0.000 0.177 86 N C -0.590 174.892 175.510 -0.046 0.000 1.062 86 N CA 0.099 53.124 53.050 -0.042 0.000 0.890 86 N CB 1.121 39.581 38.487 -0.045 0.000 1.070 86 N HN 0.171 nan 8.380 nan 0.000 0.454 87 V N 1.591 121.473 119.914 -0.053 0.000 2.686 87 V HA 0.416 4.536 4.120 0.000 0.000 0.306 87 V C -1.452 174.613 176.094 -0.048 0.000 1.065 87 V CA -0.889 61.381 62.300 -0.050 0.000 0.894 87 V CB 2.360 34.152 31.823 -0.051 0.000 1.004 87 V HN 0.015 nan 8.190 nan 0.000 0.424 88 L N 6.277 127.475 121.223 -0.042 0.000 2.362 88 L HA 0.826 5.166 4.340 0.000 0.000 0.275 88 L C -0.898 175.952 176.870 -0.034 0.000 0.998 88 L CA -0.141 54.676 54.840 -0.038 0.000 0.820 88 L CB 2.010 44.045 42.059 -0.040 0.000 1.270 88 L HN 0.423 nan 8.230 nan 0.000 0.415 89 V N 4.621 124.519 119.914 -0.027 0.000 2.378 89 V HA 0.420 4.540 4.120 0.000 0.000 0.288 89 V C -0.312 175.770 176.094 -0.021 0.000 1.016 89 V CA -0.592 61.694 62.300 -0.023 0.000 0.840 89 V CB 1.453 33.266 31.823 -0.016 0.000 0.994 89 V HN 0.800 nan 8.190 nan 0.000 0.431 90 N N 3.681 122.366 118.700 -0.025 0.000 2.521 90 N HA 0.213 4.953 4.740 0.000 0.000 0.236 90 N C 0.657 176.155 175.510 -0.020 0.000 1.067 90 N CA -0.207 52.829 53.050 -0.024 0.000 0.939 90 N CB 0.352 38.822 38.487 -0.028 0.000 1.201 90 N HN 0.658 nan 8.380 nan 0.000 0.511 91 N N 1.462 120.154 118.700 -0.013 0.000 2.197 91 N HA 0.179 4.919 4.740 0.000 0.000 0.201 91 N C -0.144 175.367 175.510 0.001 0.000 1.148 91 N CA -0.263 52.783 53.050 -0.006 0.000 0.883 91 N CB 0.493 38.977 38.487 -0.005 0.000 1.012 91 N HN 0.503 nan 8.380 nan 0.000 0.507 92 A N -0.072 122.747 122.820 -0.002 0.000 2.507 92 A HA 0.533 4.853 4.320 0.000 0.000 0.235 92 A C 0.650 178.240 177.584 0.010 0.000 1.070 92 A CA 0.740 52.779 52.037 0.003 0.000 0.768 92 A CB -0.382 18.617 19.000 -0.001 0.000 1.011 92 A HN 0.426 nan 8.150 nan 0.000 0.502 93 G N 0.194 109.007 108.800 0.022 0.000 2.277 93 G HA2 0.543 4.504 3.960 0.000 0.000 0.272 93 G HA3 0.543 4.504 3.960 0.000 0.000 0.272 93 G C -0.970 173.970 174.900 0.066 0.000 1.692 93 G CA -0.217 44.912 45.100 0.048 0.000 0.926 93 G HN 1.845 nan 8.290 nan 0.000 0.720 94 I N -0.943 119.667 120.570 0.066 0.000 3.067 94 I HA 0.979 5.150 4.170 0.000 0.000 0.312 94 I C 0.411 176.554 176.117 0.044 0.000 1.073 94 I CA -1.009 60.312 61.300 0.034 0.000 1.016 94 I CB 2.186 40.190 38.000 0.006 0.000 1.227 94 I HN 0.759 nan 8.210 nan 0.000 0.456 95 T N 0.001 114.513 114.554 -0.070 0.000 2.925 95 T HA 0.597 4.947 4.350 0.000 0.000 0.285 95 T C -0.405 174.253 174.700 -0.071 0.000 1.021 95 T CA -0.634 61.377 62.100 -0.149 0.000 1.042 95 T CB 1.528 70.165 68.868 -0.384 0.000 1.037 95 T HN 0.677 nan 8.240 nan 0.000 0.481 96 Q N 1.933 121.706 119.800 -0.045 0.000 3.484 96 Q HA 0.207 4.547 4.340 0.000 0.000 0.255 96 Q C -1.364 174.633 176.000 -0.004 0.000 0.909 96 Q CA -0.517 55.277 55.803 -0.016 0.000 0.774 96 Q CB 1.075 29.819 28.738 0.009 0.000 1.431 96 Q HN 0.722 nan 8.270 nan 0.000 0.423 97 D N 2.176 122.560 120.400 -0.026 0.000 2.424 97 D HA 0.274 4.915 4.640 0.000 0.000 0.244 97 D C 0.143 176.452 176.300 0.015 0.000 1.134 97 D CA 0.672 54.665 54.000 -0.011 0.000 0.881 97 D CB 0.975 41.754 40.800 -0.034 0.000 1.191 97 D HN 0.165 nan 8.370 nan 0.000 0.445 98 Q N 0.905 120.726 119.800 0.035 0.000 2.617 98 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 98 Q C -1.810 174.221 176.000 0.052 0.000 0.967 98 Q CA -0.507 55.320 55.803 0.040 0.000 0.887 98 Q CB 0.723 29.489 28.738 0.047 0.000 1.516 98 Q HN 0.400 nan 8.270 nan 0.000 0.395 99 L N 2.937 124.186 121.223 0.043 0.000 2.456 99 L HA 0.324 4.664 4.340 0.000 0.000 0.272 99 L C 1.306 178.208 176.870 0.053 0.000 1.189 99 L CA 0.505 55.372 54.840 0.045 0.000 0.846 99 L CB 0.623 42.701 42.059 0.033 0.000 1.111 99 L HN 1.034 nan 8.230 nan 0.000 0.475 100 A N 3.352 126.208 122.820 0.059 0.000 1.940 100 A HA -0.253 4.068 4.320 0.000 0.000 0.219 100 A C 2.507 180.112 177.584 0.034 0.000 1.176 100 A CA 2.585 54.659 52.037 0.062 0.000 0.631 100 A CB -0.615 18.420 19.000 0.057 0.000 0.814 100 A HN 0.851 nan 8.150 nan 0.000 0.446 101 M N -0.356 119.259 119.600 0.024 0.000 2.108 101 M HA -0.128 4.353 4.480 0.000 0.000 0.261 101 M C 2.252 178.561 176.300 0.015 0.000 1.066 101 M CA 2.561 57.868 55.300 0.013 0.000 1.107 101 M CB -1.388 31.219 32.600 0.012 0.000 1.356 101 M HN 0.581 nan 8.290 nan 0.000 0.406 102 R N -1.030 119.484 120.500 0.023 0.000 2.317 102 R HA 0.403 4.743 4.340 0.000 0.000 0.208 102 R C 0.869 177.189 176.300 0.033 0.000 0.914 102 R CA -0.136 55.978 56.100 0.024 0.000 1.060 102 R CB -0.175 30.140 30.300 0.023 0.000 1.015 102 R HN 0.762 nan 8.270 nan 0.000 0.498 103 M N 2.068 121.695 119.600 0.045 0.000 2.200 103 M HA 0.104 4.584 4.480 0.000 0.000 0.355 103 M C -0.604 175.734 176.300 0.063 0.000 1.283 103 M CA 0.278 55.620 55.300 0.070 0.000 1.124 103 M CB 0.608 33.275 32.600 0.111 0.000 1.625 103 M HN -0.142 nan 8.290 nan 0.000 0.463 104 K N 3.225 123.666 120.400 0.070 0.000 2.154 104 K HA 0.126 4.446 4.320 0.000 0.000 0.264 104 K C 0.188 176.847 176.600 0.099 0.000 1.008 104 K CA -0.877 55.448 56.287 0.063 0.000 0.937 104 K CB 0.647 33.178 32.500 0.051 0.000 1.002 104 K HN 0.591 nan 8.250 nan 0.000 0.469 105 D N 1.766 122.213 120.400 0.078 0.000 2.182 105 D HA -0.177 4.463 4.640 0.000 0.000 0.201 105 D C 1.237 177.631 176.300 0.157 0.000 0.986 105 D CA 1.430 55.493 54.000 0.106 0.000 0.847 105 D CB -0.020 40.813 40.800 0.054 0.000 0.942 105 D HN 0.608 nan 8.370 nan 0.000 0.467 106 D N 0.281 120.747 120.400 0.109 0.000 2.234 106 D HA -0.113 4.527 4.640 0.000 0.000 0.205 106 D C 1.538 177.896 176.300 0.097 0.000 0.962 106 D CA 0.574 54.631 54.000 0.095 0.000 0.855 106 D CB -0.676 40.161 40.800 0.061 0.000 0.951 106 D HN 0.269 nan 8.370 nan 0.000 0.500 107 E N -0.156 120.108 120.200 0.107 0.000 2.106 107 E HA -0.111 4.239 4.350 0.000 0.000 0.192 107 E C 1.782 178.459 176.600 0.128 0.000 0.984 107 E CA 0.563 57.021 56.400 0.097 0.000 0.806 107 E CB -0.287 29.468 29.700 0.093 0.000 0.750 107 E HN 0.388 nan 8.360 nan 0.000 0.458 108 W N 2.438 123.751 121.300 0.021 0.000 2.355 108 W HA -0.185 4.476 4.660 0.001 0.000 0.309 108 W C 1.017 177.550 176.519 0.022 0.000 1.206 108 W CA 1.496 58.855 57.345 0.022 0.000 1.284 108 W CB -0.159 29.310 29.460 0.015 0.000 1.145 108 W HN 0.043 nan 8.180 nan 0.000 0.502 109 D N 0.544 121.055 120.400 0.185 0.000 2.117 109 D HA -0.121 4.519 4.640 0.000 0.000 0.198 109 D C 2.385 178.674 176.300 -0.019 0.000 0.982 109 D CA 1.987 56.039 54.000 0.087 0.000 0.828 109 D CB -0.825 40.053 40.800 0.129 0.000 0.967 109 D HN 0.165 nan 8.370 nan 0.000 0.464 110 A N 0.684 123.503 122.820 -0.001 0.000 1.908 110 A HA -0.149 4.171 4.320 0.000 0.000 0.218 110 A C 2.531 180.085 177.584 -0.051 0.000 1.181 110 A CA 1.352 53.382 52.037 -0.012 0.000 0.627 110 A CB -0.710 18.294 19.000 0.006 0.000 0.818 110 A HN 0.158 nan 8.150 nan 0.000 0.445 111 V N 0.097 119.951 119.914 -0.100 0.000 2.379 111 V HA -0.169 3.951 4.120 0.000 0.000 0.245 111 V C 2.373 178.346 176.094 -0.201 0.000 1.044 111 V CA 1.514 63.745 62.300 -0.115 0.000 1.036 111 V CB -0.602 31.160 31.823 -0.102 0.000 0.664 111 V HN 0.478 nan 8.190 nan 0.000 0.453 112 I N 0.470 120.834 120.570 -0.344 0.000 2.252 112 I HA -0.162 4.008 4.170 0.000 0.000 0.245 112 I C 2.202 178.233 176.117 -0.145 0.000 1.102 112 I CA 1.309 62.414 61.300 -0.325 0.000 1.385 112 I CB -1.343 36.409 38.000 -0.412 0.000 1.064 112 I HN 0.300 nan 8.210 nan 0.000 0.414 113 D N 0.358 120.705 120.400 -0.089 0.000 2.104 113 D HA -0.143 4.498 4.640 0.000 0.000 0.194 113 D C 2.241 178.527 176.300 -0.023 0.000 0.994 113 D CA 1.801 55.784 54.000 -0.028 0.000 0.830 113 D CB -0.339 40.458 40.800 -0.004 0.000 0.959 113 D HN 0.242 nan 8.370 nan 0.000 0.452 114 T N 0.407 114.941 114.554 -0.033 0.000 2.896 114 T HA -0.009 4.341 4.350 0.000 0.000 0.263 114 T C 1.492 176.177 174.700 -0.026 0.000 1.050 114 T CA 0.667 62.756 62.100 -0.018 0.000 1.140 114 T CB 0.015 68.879 68.868 -0.007 0.000 0.877 114 T HN 0.162 nan 8.240 nan 0.000 0.457 115 N N 0.144 118.811 118.700 -0.056 0.000 2.388 115 N HA 0.152 4.892 4.740 0.000 0.000 0.176 115 N C 1.370 176.826 175.510 -0.090 0.000 1.062 115 N CA 0.378 53.379 53.050 -0.081 0.000 0.895 115 N CB 0.383 38.786 38.487 -0.141 0.000 1.018 115 N HN 0.209 nan 8.380 nan 0.000 0.456 116 L N 1.064 122.238 121.223 -0.080 0.000 2.541 116 L HA 0.237 4.577 4.340 0.000 0.000 0.187 116 L C 2.075 178.956 176.870 0.019 0.000 1.098 116 L CA 1.199 56.007 54.840 -0.054 0.000 0.846 116 L CB -0.527 41.477 42.059 -0.091 0.000 1.151 116 L HN -0.250 nan 8.230 nan 0.000 0.492 117 K N -0.035 120.380 120.400 0.025 0.000 2.057 117 K HA -0.115 4.205 4.320 0.000 0.000 0.207 117 K C 1.920 178.598 176.600 0.131 0.000 1.049 117 K CA 1.434 57.784 56.287 0.106 0.000 0.931 117 K CB -0.195 32.350 32.500 0.076 0.000 0.714 117 K HN 0.420 nan 8.250 nan 0.000 0.440 118 A N 0.699 123.551 122.820 0.054 0.000 1.917 118 A HA -0.155 4.165 4.320 0.000 0.000 0.219 118 A C 2.228 179.819 177.584 0.011 0.000 1.182 118 A CA 1.909 53.960 52.037 0.023 0.000 0.633 118 A CB -0.769 18.233 19.000 0.003 0.000 0.819 118 A HN 0.192 nan 8.150 nan 0.000 0.448 119 V N -0.996 118.931 119.914 0.022 0.000 2.407 119 V HA -0.238 3.882 4.120 0.000 0.000 0.248 119 V C 2.259 178.379 176.094 0.044 0.000 1.055 119 V CA 2.084 64.393 62.300 0.014 0.000 1.049 119 V CB -1.019 30.808 31.823 0.006 0.000 0.662 119 V HN 0.669 nan 8.190 nan 0.000 0.455 120 F N 1.525 121.456 119.950 -0.032 0.000 2.051 120 F HA -0.169 4.359 4.527 0.001 0.000 0.296 120 F C 2.597 178.385 175.800 -0.019 0.000 1.122 120 F CA 1.845 59.831 58.000 -0.025 0.000 1.201 120 F CB -0.540 38.447 39.000 -0.021 0.000 0.978 120 F HN -0.088 nan 8.300 nan 0.000 0.472 121 R N 0.221 120.519 120.500 -0.337 0.000 2.083 121 R HA -0.181 4.160 4.340 0.000 0.000 0.237 121 R C 2.368 178.481 176.300 -0.312 0.000 1.137 121 R CA 2.017 57.855 56.100 -0.436 0.000 0.951 121 R CB -0.847 29.370 30.300 -0.139 0.000 0.851 121 R HN 0.387 nan 8.270 nan 0.000 0.434 122 L N 0.020 121.137 121.223 -0.177 0.000 2.093 122 L HA -0.143 4.197 4.340 0.000 0.000 0.208 122 L C 2.375 179.163 176.870 -0.135 0.000 1.085 122 L CA 1.191 55.956 54.840 -0.125 0.000 0.755 122 L CB -0.115 41.901 42.059 -0.071 0.000 0.904 122 L HN 0.120 nan 8.230 nan 0.000 0.435 123 S N -0.763 114.849 115.700 -0.146 0.000 2.371 123 S HA -0.177 4.293 4.470 0.000 0.000 0.224 123 S C 1.984 176.493 174.600 -0.152 0.000 1.029 123 S CA 1.029 59.161 58.200 -0.113 0.000 0.978 123 S CB -0.289 62.875 63.200 -0.061 0.000 0.833 123 S HN 0.348 nan 8.310 nan 0.000 0.466 124 R N 1.638 121.967 120.500 -0.286 0.000 2.083 124 R HA -0.132 4.208 4.340 0.000 0.000 0.237 124 R C 2.323 178.508 176.300 -0.193 0.000 1.137 124 R CA 1.546 57.470 56.100 -0.293 0.000 0.951 124 R CB -0.580 29.359 30.300 -0.601 0.000 0.851 124 R HN 0.370 nan 8.270 nan 0.000 0.434 125 A N 0.677 123.379 122.820 -0.195 0.000 1.902 125 A HA -0.131 4.190 4.320 0.000 0.000 0.217 125 A C 2.237 179.771 177.584 -0.083 0.000 1.181 125 A CA 1.817 53.781 52.037 -0.122 0.000 0.623 125 A CB -0.649 18.286 19.000 -0.109 0.000 0.818 125 A HN 0.401 nan 8.150 nan 0.000 0.443 126 V N -2.743 117.123 119.914 -0.080 0.000 3.129 126 V HA 0.072 4.193 4.120 0.000 0.000 0.259 126 V C 2.019 178.084 176.094 -0.048 0.000 1.116 126 V CA 1.153 63.419 62.300 -0.055 0.000 1.127 126 V CB -0.674 31.119 31.823 -0.051 0.000 0.742 126 V HN 0.410 nan 8.190 nan 0.000 0.474 127 L N 0.080 121.270 121.223 -0.056 0.000 2.191 127 L HA -0.086 4.255 4.340 0.000 0.000 0.212 127 L C 3.092 179.943 176.870 -0.031 0.000 1.103 127 L CA 1.607 56.422 54.840 -0.041 0.000 0.769 127 L CB -0.394 41.641 42.059 -0.040 0.000 0.908 127 L HN 0.341 nan 8.230 nan 0.000 0.438 128 R N 0.313 120.793 120.500 -0.034 0.000 2.070 128 R HA -0.137 4.203 4.340 0.000 0.000 0.232 128 R C -0.359 175.931 176.300 -0.018 0.000 1.138 128 R CA 1.494 57.580 56.100 -0.024 0.000 0.936 128 R CB -1.987 28.298 30.300 -0.025 0.000 0.839 128 R HN 0.381 nan 8.270 nan 0.000 0.429 129 P HA -0.098 nan 4.420 nan 0.000 0.221 129 P C 1.301 178.594 177.300 -0.013 0.000 1.150 129 P CA 1.481 64.574 63.100 -0.012 0.000 0.800 129 P CB -0.047 31.647 31.700 -0.009 0.000 0.787 130 M N -1.588 118.001 119.600 -0.018 0.000 2.123 130 M HA -0.050 4.430 4.480 0.000 0.000 0.263 130 M C 2.358 178.649 176.300 -0.014 0.000 1.069 130 M CA 1.529 56.819 55.300 -0.018 0.000 1.133 130 M CB -0.636 31.950 32.600 -0.023 0.000 1.356 130 M HN -0.175 nan 8.290 nan 0.000 0.415 131 M N 0.788 120.379 119.600 -0.014 0.000 2.106 131 M HA -0.220 4.260 4.480 0.000 0.000 0.259 131 M C 2.669 178.964 176.300 -0.007 0.000 1.068 131 M CA 2.317 57.611 55.300 -0.010 0.000 1.100 131 M CB -1.420 31.174 32.600 -0.009 0.000 1.351 131 M HN 0.351 nan 8.290 nan 0.000 0.404 132 K N 0.140 120.535 120.400 -0.008 0.000 2.025 132 K HA 0.134 4.454 4.320 0.000 0.000 0.207 132 K C 2.079 178.676 176.600 -0.004 0.000 1.049 132 K CA 1.630 57.914 56.287 -0.005 0.000 0.933 132 K CB -1.318 31.179 32.500 -0.005 0.000 0.714 132 K HN 0.505 nan 8.250 nan 0.000 0.438 133 A N 0.070 122.887 122.820 -0.006 0.000 2.206 133 A HA 0.145 4.465 4.320 0.000 0.000 0.211 133 A C 0.960 178.541 177.584 -0.005 0.000 1.158 133 A CA 0.794 52.828 52.037 -0.005 0.000 0.761 133 A CB -0.226 18.770 19.000 -0.006 0.000 0.801 133 A HN 0.582 nan 8.150 nan 0.000 0.473 134 R N -1.879 118.617 120.500 -0.006 0.000 3.423 134 R HA -0.163 4.177 4.340 0.000 0.000 0.271 134 R C 0.388 176.685 176.300 -0.006 0.000 1.093 134 R CA 0.444 56.542 56.100 -0.004 0.000 0.730 134 R CB -2.574 27.725 30.300 -0.002 0.000 1.190 134 R HN 1.096 nan 8.270 nan 0.000 0.437 135 G N -1.603 107.191 108.800 -0.010 0.000 2.519 135 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 135 G HA3 0.639 4.599 3.960 0.000 0.000 0.292 135 G C -0.541 174.347 174.900 -0.019 0.000 1.507 135 G CA 0.079 45.171 45.100 -0.013 0.000 0.806 135 G HN 0.679 nan 8.290 nan 0.000 0.523 136 G N -0.520 108.265 108.800 -0.025 0.000 2.356 136 G HA2 0.553 4.513 3.960 0.000 0.000 0.300 136 G HA3 0.553 4.513 3.960 0.000 0.000 0.300 136 G C -2.009 172.868 174.900 -0.039 0.000 1.331 136 G CA -0.974 44.107 45.100 -0.032 0.000 0.905 136 G HN 0.728 nan 8.290 nan 0.000 0.587 137 R N -0.197 120.277 120.500 -0.043 0.000 2.515 137 R HA 0.480 4.820 4.340 0.000 0.000 0.291 137 R C -0.986 175.286 176.300 -0.046 0.000 1.046 137 R CA -0.631 55.439 56.100 -0.050 0.000 0.914 137 R CB 1.560 31.826 30.300 -0.058 0.000 1.191 137 R HN 0.526 nan 8.270 nan 0.000 0.435 138 I N 3.162 123.705 120.570 -0.045 0.000 2.355 138 I HA 0.346 4.516 4.170 0.000 0.000 0.288 138 I C -0.199 175.892 176.117 -0.043 0.000 0.999 138 I CA -0.997 60.278 61.300 -0.041 0.000 1.163 138 I CB 1.958 39.936 38.000 -0.037 0.000 1.316 138 I HN 0.069 nan 8.210 nan 0.000 0.454 139 V N 5.927 125.817 119.914 -0.040 0.000 2.378 139 V HA 0.311 4.431 4.120 0.000 0.000 0.288 139 V C -0.267 175.805 176.094 -0.036 0.000 1.016 139 V CA -0.721 61.556 62.300 -0.039 0.000 0.840 139 V CB 1.491 33.294 31.823 -0.035 0.000 0.994 139 V HN 0.698 nan 8.190 nan 0.000 0.431 140 N N 5.008 123.683 118.700 -0.041 0.000 2.419 140 N HA 0.507 5.247 4.740 0.000 0.000 0.277 140 N C -0.846 174.635 175.510 -0.048 0.000 1.006 140 N CA -0.800 52.224 53.050 -0.044 0.000 0.923 140 N CB 1.531 39.989 38.487 -0.049 0.000 1.140 140 N HN 0.439 nan 8.380 nan 0.000 0.488 141 I N 2.536 123.081 120.570 -0.041 0.000 2.322 141 I HA 0.118 4.288 4.170 0.000 0.000 0.292 141 I C 1.399 177.481 176.117 -0.057 0.000 1.060 141 I CA -0.122 61.156 61.300 -0.037 0.000 1.309 141 I CB -0.354 37.636 38.000 -0.017 0.000 1.415 141 I HN 0.684 nan 8.210 nan 0.000 0.492 142 T N 2.216 116.724 114.554 -0.076 0.000 2.235 142 T HA 0.585 4.935 4.350 0.000 0.000 0.194 142 T C 0.368 175.013 174.700 -0.091 0.000 0.754 142 T CA -0.485 61.541 62.100 -0.123 0.000 1.547 142 T CB 1.210 69.995 68.868 -0.139 0.000 3.195 142 T HN 0.540 nan 8.240 nan 0.000 0.408 143 S N -1.694 113.949 115.700 -0.095 0.000 2.678 143 S HA 0.232 4.702 4.470 0.000 0.000 0.290 143 S C 0.478 175.037 174.600 -0.068 0.000 1.047 143 S CA -0.060 58.114 58.200 -0.042 0.000 0.851 143 S CB 1.040 64.270 63.200 0.050 0.000 1.058 143 S HN 0.933 nan 8.310 nan 0.000 0.451 144 V N 4.550 124.430 119.914 -0.057 0.000 2.439 144 V HA -0.153 3.967 4.120 0.000 0.000 0.253 144 V C 2.098 178.071 176.094 -0.201 0.000 1.074 144 V CA 2.958 65.187 62.300 -0.117 0.000 1.076 144 V CB -0.599 31.142 31.823 -0.136 0.000 0.664 144 V HN 0.785 nan 8.190 nan 0.000 0.461 145 V N 0.667 120.508 119.914 -0.121 0.000 2.469 145 V HA -0.190 3.930 4.120 0.000 0.000 0.251 145 V C 2.668 178.687 176.094 -0.126 0.000 1.064 145 V CA 2.029 64.285 62.300 -0.074 0.000 1.066 145 V CB -1.500 30.390 31.823 0.112 0.000 0.667 145 V HN 0.671 nan 8.190 nan 0.000 0.461 146 G N -0.882 107.817 108.800 -0.168 0.000 2.448 146 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 146 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 146 G C 1.768 176.552 174.900 -0.193 0.000 1.127 146 G CA 1.248 46.242 45.100 -0.177 0.000 0.766 146 G HN 0.548 nan 8.290 nan 0.000 0.552 147 S N -0.094 115.418 115.700 -0.313 0.000 2.441 147 S HA 0.338 4.808 4.470 0.000 0.000 0.224 147 S C 2.327 176.592 174.600 -0.559 0.000 1.043 147 S CA 0.678 58.568 58.200 -0.516 0.000 0.948 147 S CB 0.250 62.846 63.200 -1.006 0.000 0.810 147 S HN 0.506 nan 8.310 nan 0.000 0.504 148 A N 0.563 123.084 122.820 -0.499 0.000 2.259 148 A HA 0.625 4.945 4.320 0.000 0.000 0.213 148 A C 1.081 178.603 177.584 -0.105 0.000 1.209 148 A CA 0.535 52.403 52.037 -0.283 0.000 0.910 148 A CB -0.383 18.479 19.000 -0.229 0.000 0.946 148 A HN 0.823 nan 8.150 nan 0.000 0.497 149 G N -0.643 108.098 108.800 -0.098 0.000 2.829 149 G HA2 0.087 4.047 3.960 0.000 0.000 0.628 149 G HA3 0.087 4.047 3.960 0.000 0.000 0.628 149 G C -0.749 174.150 174.900 -0.000 0.000 1.412 149 G CA -0.036 45.048 45.100 -0.027 0.000 0.864 149 G HN 1.266 nan 8.290 nan 0.000 0.544 150 N N -0.351 118.368 118.700 0.032 0.000 2.864 150 N HA 0.548 5.288 4.740 0.000 0.000 0.247 150 N C -3.023 172.521 175.510 0.057 0.000 1.071 150 N CA -0.809 52.272 53.050 0.051 0.000 1.056 150 N CB 1.916 40.438 38.487 0.057 0.000 1.661 150 N HN 0.449 nan 8.380 nan 0.000 0.570 151 P HA 0.282 nan 4.420 nan 0.000 0.269 151 P C 0.668 177.998 177.300 0.051 0.000 1.209 151 P CA 0.646 63.776 63.100 0.051 0.000 0.776 151 P CB 0.597 32.324 31.700 0.045 0.000 0.876 152 G N 1.555 110.385 108.800 0.051 0.000 2.184 152 G HA2 -0.288 3.673 3.960 0.000 0.000 0.264 152 G HA3 -0.288 3.673 3.960 0.000 0.000 0.264 152 G C 0.344 175.275 174.900 0.052 0.000 0.975 152 G CA -0.047 45.081 45.100 0.047 0.000 0.642 152 G HN 0.614 nan 8.290 nan 0.000 0.536 153 Q N -0.567 119.275 119.800 0.070 0.000 2.215 153 Q HA 0.437 4.777 4.340 0.000 0.000 0.337 153 Q C 1.604 177.677 176.000 0.122 0.000 0.887 153 Q CA -0.134 55.724 55.803 0.092 0.000 1.134 153 Q CB 1.133 29.926 28.738 0.091 0.000 1.303 153 Q HN 0.292 nan 8.270 nan 0.000 0.421 154 V N 1.206 121.199 119.914 0.130 0.000 2.358 154 V HA -0.296 3.824 4.120 0.000 0.000 0.246 154 V C 2.072 178.277 176.094 0.186 0.000 1.047 154 V CA 2.400 64.800 62.300 0.168 0.000 1.035 154 V CB -0.319 31.620 31.823 0.194 0.000 0.658 154 V HN 0.609 nan 8.190 nan 0.000 0.452 155 N N -0.005 118.786 118.700 0.151 0.000 2.120 155 N HA -0.257 4.483 4.740 0.000 0.000 0.188 155 N C 1.823 177.225 175.510 -0.181 0.000 1.024 155 N CA 2.079 55.036 53.050 -0.155 0.000 0.852 155 N CB -0.944 37.455 38.487 -0.146 0.000 1.003 155 N HN 0.532 nan 8.380 nan 0.000 0.424 156 Y N 0.984 121.196 120.300 -0.146 0.000 2.220 156 Y HA 0.141 4.691 4.550 0.000 0.000 0.291 156 Y C 2.625 178.454 175.900 -0.119 0.000 1.129 156 Y CA 1.383 59.402 58.100 -0.135 0.000 1.161 156 Y CB -0.623 37.786 38.460 -0.085 0.000 0.997 156 Y HN 0.177 nan 8.280 nan 0.000 0.522 157 A N 0.373 123.189 122.820 -0.006 0.000 1.883 157 A HA -0.192 4.128 4.320 0.000 0.000 0.217 157 A C 2.439 179.954 177.584 -0.115 0.000 1.186 157 A CA 2.205 54.200 52.037 -0.069 0.000 0.624 157 A CB -1.526 17.478 19.000 0.006 0.000 0.822 157 A HN 0.557 nan 8.150 nan 0.000 0.444 158 A N -0.254 122.514 122.820 -0.086 0.000 1.877 158 A HA 0.151 4.471 4.320 0.000 0.000 0.216 158 A C 2.549 180.032 177.584 -0.168 0.000 1.186 158 A CA 2.289 54.283 52.037 -0.071 0.000 0.620 158 A CB -1.141 17.871 19.000 0.020 0.000 0.822 158 A HN 1.113 nan 8.150 nan 0.000 0.443 159 A N -0.398 122.250 122.820 -0.286 0.000 1.865 159 A HA -0.167 4.153 4.320 0.000 0.000 0.217 159 A C 2.107 179.530 177.584 -0.269 0.000 1.191 159 A CA 1.969 53.832 52.037 -0.290 0.000 0.623 159 A CB -0.375 18.421 19.000 -0.340 0.000 0.826 159 A HN 0.343 nan 8.150 nan 0.000 0.444 160 K N -0.165 120.018 120.400 -0.363 0.000 2.057 160 K HA 0.053 4.373 4.320 0.000 0.000 0.206 160 K C 2.237 178.714 176.600 -0.204 0.000 1.050 160 K CA 1.310 57.396 56.287 -0.335 0.000 0.935 160 K CB -0.976 31.230 32.500 -0.489 0.000 0.715 160 K HN 0.444 nan 8.250 nan 0.000 0.439 161 A N 1.001 123.718 122.820 -0.171 0.000 1.972 161 A HA -0.074 4.246 4.320 0.000 0.000 0.219 161 A C 2.442 179.976 177.584 -0.083 0.000 1.169 161 A CA 2.030 54.002 52.037 -0.108 0.000 0.635 161 A CB -1.017 17.934 19.000 -0.081 0.000 0.810 161 A HN 0.374 nan 8.150 nan 0.000 0.446 162 G N -0.589 108.157 108.800 -0.091 0.000 2.408 162 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 162 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 162 G C 1.486 176.347 174.900 -0.065 0.000 1.150 162 G CA 1.166 46.226 45.100 -0.068 0.000 0.776 162 G HN 0.312 nan 8.290 nan 0.000 0.542 163 V N 1.643 121.505 119.914 -0.088 0.000 2.295 163 V HA -0.149 3.971 4.120 0.000 0.000 0.246 163 V C 3.341 179.400 176.094 -0.059 0.000 1.049 163 V CA 1.993 64.251 62.300 -0.071 0.000 1.024 163 V CB -0.929 30.836 31.823 -0.096 0.000 0.648 163 V HN 0.466 nan 8.190 nan 0.000 0.447 164 A N 0.543 123.322 122.820 -0.069 0.000 1.908 164 A HA -0.145 4.175 4.320 0.000 0.000 0.218 164 A C 2.394 179.957 177.584 -0.035 0.000 1.181 164 A CA 2.152 54.156 52.037 -0.054 0.000 0.627 164 A CB -1.177 17.791 19.000 -0.054 0.000 0.818 164 A HN 0.548 nan 8.150 nan 0.000 0.445 165 G N -0.718 108.062 108.800 -0.033 0.000 2.403 165 G HA2 -0.146 3.815 3.960 0.000 0.000 0.216 165 G HA3 -0.146 3.815 3.960 0.000 0.000 0.216 165 G C 1.646 176.535 174.900 -0.018 0.000 1.154 165 G CA 1.097 46.183 45.100 -0.022 0.000 0.784 165 G HN 0.580 nan 8.290 nan 0.000 0.538 166 M N 0.757 120.346 119.600 -0.018 0.000 2.117 166 M HA -0.074 4.406 4.480 0.000 0.000 0.262 166 M C 2.415 178.714 176.300 -0.001 0.000 1.065 166 M CA 2.104 57.401 55.300 -0.004 0.000 1.114 166 M CB -0.582 32.025 32.600 0.011 0.000 1.361 166 M HN 0.117 nan 8.290 nan 0.000 0.408 167 T N 1.016 115.562 114.554 -0.013 0.000 2.684 167 T HA -0.155 4.195 4.350 0.000 0.000 0.267 167 T C 1.841 176.530 174.700 -0.019 0.000 1.036 167 T CA 1.881 63.970 62.100 -0.018 0.000 1.148 167 T CB -0.301 68.548 68.868 -0.032 0.000 0.863 167 T HN 0.497 nan 8.240 nan 0.000 0.436 168 R N 0.675 121.163 120.500 -0.019 0.000 2.062 168 R HA 0.045 4.385 4.340 0.000 0.000 0.231 168 R C 2.883 179.174 176.300 -0.015 0.000 1.136 168 R CA 1.292 57.381 56.100 -0.018 0.000 0.948 168 R CB -0.559 29.733 30.300 -0.014 0.000 0.845 168 R HN 0.364 nan 8.270 nan 0.000 0.430 169 A N 1.296 124.111 122.820 -0.010 0.000 1.908 169 A HA -0.183 4.137 4.320 0.000 0.000 0.218 169 A C 2.093 179.677 177.584 -0.001 0.000 1.181 169 A CA 1.258 53.292 52.037 -0.005 0.000 0.627 169 A CB -0.524 18.473 19.000 -0.004 0.000 0.818 169 A HN 0.252 nan 8.150 nan 0.000 0.445 170 L N -0.417 120.808 121.223 0.004 0.000 2.093 170 L HA 0.007 4.348 4.340 0.000 0.000 0.208 170 L C 2.627 179.494 176.870 -0.005 0.000 1.085 170 L CA 2.005 56.850 54.840 0.009 0.000 0.755 170 L CB -0.708 41.362 42.059 0.020 0.000 0.904 170 L HN 0.337 nan 8.230 nan 0.000 0.435 171 A N -0.312 122.499 122.820 -0.016 0.000 1.933 171 A HA -0.207 4.113 4.320 0.000 0.000 0.218 171 A C 2.406 179.974 177.584 -0.028 0.000 1.175 171 A CA 1.763 53.783 52.037 -0.028 0.000 0.628 171 A CB -0.493 18.483 19.000 -0.039 0.000 0.814 171 A HN 0.517 nan 8.150 nan 0.000 0.444 172 R N -0.821 119.666 120.500 -0.022 0.000 2.090 172 R HA -0.079 4.262 4.340 0.000 0.000 0.228 172 R C 2.249 178.543 176.300 -0.011 0.000 1.110 172 R CA 1.293 57.382 56.100 -0.019 0.000 0.973 172 R CB -0.255 30.036 30.300 -0.015 0.000 0.869 172 R HN 0.756 nan 8.270 nan 0.000 0.440 173 E N 1.341 121.538 120.200 -0.006 0.000 2.106 173 E HA -0.130 4.220 4.350 0.000 0.000 0.192 173 E C 1.525 178.124 176.600 -0.001 0.000 0.984 173 E CA 1.039 57.439 56.400 0.000 0.000 0.806 173 E CB 0.201 29.905 29.700 0.008 0.000 0.750 173 E HN 0.436 nan 8.360 nan 0.000 0.458 174 I N -3.740 116.827 120.570 -0.005 0.000 4.009 174 I HA 0.408 4.578 4.170 0.000 0.000 0.331 174 I C 1.522 177.632 176.117 -0.011 0.000 1.462 174 I CA 0.196 61.492 61.300 -0.006 0.000 1.117 174 I CB 0.422 38.417 38.000 -0.007 0.000 1.091 174 I HN -0.027 nan 8.210 nan 0.000 0.410 175 G N 2.020 110.812 108.800 -0.014 0.000 2.408 175 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 175 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 175 G C 1.722 176.617 174.900 -0.008 0.000 1.150 175 G CA 1.153 46.241 45.100 -0.020 0.000 0.776 175 G HN 0.571 nan 8.290 nan 0.000 0.542 176 S N 0.679 116.378 115.700 -0.003 0.000 2.387 176 S HA -0.112 4.358 4.470 0.000 0.000 0.230 176 S C 2.316 176.919 174.600 0.005 0.000 1.035 176 S CA 1.876 60.079 58.200 0.004 0.000 1.014 176 S CB -0.476 62.726 63.200 0.004 0.000 0.836 176 S HN 0.586 nan 8.310 nan 0.000 0.466 177 R N 0.969 121.469 120.500 0.001 0.000 2.313 177 R HA 0.520 4.860 4.340 0.000 0.000 0.199 177 R C 1.927 178.226 176.300 -0.001 0.000 0.958 177 R CA 1.191 57.291 56.100 -0.000 0.000 1.047 177 R CB -1.847 28.451 30.300 -0.003 0.000 0.955 177 R HN 1.482 nan 8.270 nan 0.000 0.481 178 G N -0.438 108.362 108.800 -0.000 0.000 2.217 178 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 178 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 178 G C 0.317 175.212 174.900 -0.009 0.000 0.990 178 G CA 0.101 45.203 45.100 0.002 0.000 0.627 178 G HN 0.538 nan 8.290 nan 0.000 0.522 179 I N 2.599 123.160 120.570 -0.015 0.000 2.556 179 I HA 0.414 4.584 4.170 0.000 0.000 0.284 179 I C 1.245 177.343 176.117 -0.032 0.000 1.114 179 I CA 0.601 61.886 61.300 -0.024 0.000 1.418 179 I CB 1.163 39.149 38.000 -0.023 0.000 1.394 179 I HN 0.296 nan 8.210 nan 0.000 0.552 180 T N 3.795 118.324 114.554 -0.041 0.000 2.867 180 T HA 0.709 5.059 4.350 0.000 0.000 0.282 180 T C -0.537 174.133 174.700 -0.050 0.000 1.000 180 T CA -0.704 61.365 62.100 -0.052 0.000 1.042 180 T CB 1.516 70.345 68.868 -0.066 0.000 0.973 180 T HN 0.269 nan 8.240 nan 0.000 0.465 181 V N 4.040 123.924 119.914 -0.050 0.000 2.525 181 V HA 0.611 4.732 4.120 0.000 0.000 0.299 181 V C -0.609 175.456 176.094 -0.048 0.000 1.034 181 V CA -0.930 61.343 62.300 -0.044 0.000 0.863 181 V CB 1.369 33.172 31.823 -0.033 0.000 0.999 181 V HN 0.988 nan 8.190 nan 0.000 0.423 182 N N 1.646 120.316 118.700 -0.050 0.000 2.647 182 N HA 0.619 5.359 4.740 0.000 0.000 0.266 182 N C -1.534 173.944 175.510 -0.053 0.000 1.373 182 N CA -0.343 52.676 53.050 -0.051 0.000 0.807 182 N CB 2.325 40.781 38.487 -0.052 0.000 1.513 182 N HN 0.576 nan 8.380 nan 0.000 0.505 183 C N 0.701 119.962 119.300 -0.064 0.000 2.493 183 C HA 0.668 5.129 4.460 0.000 0.000 0.326 183 C C 0.018 174.957 174.990 -0.086 0.000 1.200 183 C CA -0.518 58.453 59.018 -0.078 0.000 1.739 183 C CB 1.433 29.112 27.740 -0.101 0.000 2.300 183 C HN 0.364 nan 8.230 nan 0.000 0.500 184 V N 2.611 122.482 119.914 -0.071 0.000 2.409 184 V HA 0.671 4.791 4.120 0.000 0.000 0.291 184 V C 0.190 176.241 176.094 -0.071 0.000 1.020 184 V CA -0.232 62.032 62.300 -0.060 0.000 0.848 184 V CB 1.536 33.352 31.823 -0.012 0.000 0.990 184 V HN 1.021 nan 8.190 nan 0.000 0.430 185 A N 7.461 130.224 122.820 -0.095 0.000 2.412 185 A HA 0.769 5.089 4.320 0.000 0.000 0.334 185 A C -2.682 174.914 177.584 0.021 0.000 1.419 185 A CA -1.647 50.356 52.037 -0.055 0.000 0.930 185 A CB 0.305 19.255 19.000 -0.085 0.000 1.149 185 A HN 0.599 nan 8.150 nan 0.000 0.515 186 P HA 0.186 nan 4.420 nan 0.000 0.268 186 P C 0.974 178.271 177.300 -0.004 0.000 1.204 186 P CA 0.440 63.554 63.100 0.025 0.000 0.768 186 P CB 1.210 32.924 31.700 0.024 0.000 0.842 187 G N 1.951 110.749 108.800 -0.004 0.000 3.152 187 G HA2 0.165 4.125 3.960 0.000 0.000 0.157 187 G HA3 0.165 4.125 3.960 0.000 0.000 0.157 187 G C -0.787 174.011 174.900 -0.171 0.000 1.786 187 G CA -0.237 44.791 45.100 -0.120 0.000 1.055 187 G HN 0.338 nan 8.290 nan 0.000 0.528 188 F N 1.049 121.030 119.950 0.053 0.000 2.390 188 F HA 0.428 4.955 4.527 0.000 0.000 0.361 188 F C 0.147 175.966 175.800 0.031 0.000 1.124 188 F CA -0.621 57.400 58.000 0.035 0.000 1.149 188 F CB 1.075 40.092 39.000 0.028 0.000 1.160 188 F HN -0.127 nan 8.300 nan 0.000 0.501 189 I N 2.852 123.541 120.570 0.199 0.000 2.441 189 I HA 0.161 4.331 4.170 0.000 0.000 0.295 189 I C -0.089 176.086 176.117 0.096 0.000 0.994 189 I CA -0.866 60.505 61.300 0.118 0.000 1.144 189 I CB 1.532 39.578 38.000 0.077 0.000 1.314 189 I HN 0.369 nan 8.210 nan 0.000 0.445 190 D N 4.869 125.310 120.400 0.069 0.000 2.344 190 D HA 0.217 4.857 4.640 0.000 0.000 0.253 190 D C 0.654 176.973 176.300 0.031 0.000 1.255 190 D CA 0.232 54.258 54.000 0.044 0.000 0.894 190 D CB 0.936 41.756 40.800 0.034 0.000 1.067 190 D HN 0.769 nan 8.370 nan 0.000 0.492 191 T N 0.157 114.726 114.554 0.025 0.000 2.964 191 T HA 0.514 4.864 4.350 0.000 0.000 0.161 191 T C 0.506 175.209 174.700 0.005 0.000 0.859 191 T CA 0.416 62.524 62.100 0.013 0.000 1.015 191 T CB -0.358 68.518 68.868 0.014 0.000 2.138 191 T HN 0.327 nan 8.240 nan 0.000 0.367 201 Q N -1.128 118.642 119.800 -0.050 0.000 2.250 201 Q HA 0.286 4.627 4.340 0.000 0.000 0.200 201 Q C 2.407 178.347 176.000 -0.100 0.000 0.941 201 Q CA 2.116 57.879 55.803 -0.067 0.000 0.872 201 Q CB -0.643 28.061 28.738 -0.056 0.000 0.965 201 Q HN 1.286 nan 8.270 nan 0.000 0.480 202 Q N -0.216 119.532 119.800 -0.087 0.000 2.311 202 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 202 Q C 2.217 178.157 176.000 -0.098 0.000 0.954 202 Q CA 1.720 57.462 55.803 -0.102 0.000 0.885 202 Q CB -0.818 27.879 28.738 -0.068 0.000 0.963 202 Q HN 0.697 nan 8.270 nan 0.000 0.471 203 T N -0.005 114.505 114.554 -0.074 0.000 2.985 203 T HA 0.225 4.575 4.350 0.000 0.000 0.266 203 T C 2.228 176.888 174.700 -0.068 0.000 1.076 203 T CA 0.929 62.994 62.100 -0.059 0.000 1.135 203 T CB -0.167 68.678 68.868 -0.039 0.000 0.890 203 T HN 0.687 nan 8.240 nan 0.000 0.480 204 A N 0.938 123.708 122.820 -0.084 0.000 2.016 204 A HA 0.204 4.524 4.320 0.000 0.000 0.217 204 A C 2.176 179.678 177.584 -0.138 0.000 1.162 204 A CA 0.659 52.646 52.037 -0.083 0.000 0.662 204 A CB -0.526 18.432 19.000 -0.071 0.000 0.812 204 A HN 0.434 nan 8.150 nan 0.000 0.450 205 L N -0.540 120.539 121.223 -0.240 0.000 2.027 205 L HA -0.174 4.166 4.340 0.000 0.000 0.206 205 L C 2.483 179.221 176.870 -0.219 0.000 1.074 205 L CA 1.612 56.183 54.840 -0.448 0.000 0.745 205 L CB -0.486 41.147 42.059 -0.711 0.000 0.898 205 L HN 0.348 nan 8.230 nan 0.000 0.433 206 K N -0.646 119.679 120.400 -0.125 0.000 2.148 206 K HA -0.113 4.207 4.320 0.000 0.000 0.204 206 K C 2.040 178.636 176.600 -0.007 0.000 1.050 206 K CA 1.487 57.750 56.287 -0.040 0.000 0.942 206 K CB -0.331 32.150 32.500 -0.031 0.000 0.724 206 K HN 0.197 nan 8.250 nan 0.000 0.446 207 T N 2.063 116.606 114.554 -0.019 0.000 2.680 207 T HA -0.219 4.131 4.350 0.000 0.000 0.268 207 T C 1.635 176.352 174.700 0.028 0.000 1.033 207 T CA 1.561 63.662 62.100 0.001 0.000 1.152 207 T CB -0.166 68.698 68.868 -0.008 0.000 0.859 207 T HN 0.355 nan 8.240 nan 0.000 0.452 208 Q N -0.265 119.564 119.800 0.048 0.000 2.472 208 Q HA 0.175 4.515 4.340 0.000 0.000 0.208 208 Q C 0.063 176.133 176.000 0.117 0.000 0.958 208 Q CA 0.455 56.319 55.803 0.102 0.000 0.932 208 Q CB 0.073 28.923 28.738 0.186 0.000 1.007 208 Q HN 0.527 nan 8.270 nan 0.000 0.508 209 I N 0.618 121.245 120.570 0.094 0.000 2.390 209 I HA 0.174 4.344 4.170 0.000 0.000 0.283 209 I C -1.980 174.172 176.117 0.059 0.000 1.016 209 I CA -2.322 59.037 61.300 0.099 0.000 1.151 209 I CB 1.681 39.755 38.000 0.124 0.000 1.293 209 I HN -0.218 nan 8.210 nan 0.000 0.458 210 P HA -0.200 nan 4.420 nan 0.000 0.217 210 P C 1.635 178.951 177.300 0.027 0.000 1.158 210 P CA 1.569 64.687 63.100 0.029 0.000 0.887 210 P CB 0.227 31.939 31.700 0.020 0.000 0.792 211 L N -2.932 118.311 121.223 0.034 0.000 2.362 211 L HA 0.036 4.376 4.340 0.000 0.000 0.219 211 L C 1.620 178.507 176.870 0.028 0.000 1.134 211 L CA 0.981 55.839 54.840 0.030 0.000 0.807 211 L CB -1.131 40.948 42.059 0.034 0.000 0.927 211 L HN 0.181 nan 8.230 nan 0.000 0.447 212 G N 1.145 109.965 108.800 0.032 0.000 2.136 212 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 212 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 212 G C 0.248 175.160 174.900 0.020 0.000 0.989 212 G CA 0.442 45.555 45.100 0.022 0.000 0.682 212 G HN 0.552 nan 8.290 nan 0.000 0.522 213 R N -1.184 119.336 120.500 0.033 0.000 2.710 213 R HA 0.725 5.065 4.340 0.000 0.000 0.270 213 R C -0.460 175.873 176.300 0.055 0.000 1.021 213 R CA -1.287 54.832 56.100 0.032 0.000 0.889 213 R CB 0.932 31.248 30.300 0.028 0.000 1.243 213 R HN 0.152 nan 8.270 nan 0.000 0.464 214 L N 1.452 122.705 121.223 0.050 0.000 2.439 214 L HA 0.367 4.707 4.340 0.000 0.000 0.269 214 L C 1.212 178.130 176.870 0.080 0.000 1.179 214 L CA -0.111 54.779 54.840 0.082 0.000 0.828 214 L CB 0.698 42.795 42.059 0.063 0.000 1.106 214 L HN 0.912 nan 8.230 nan 0.000 0.467 215 G N 0.971 109.831 108.800 0.100 0.000 2.651 215 G HA2 0.358 4.318 3.960 0.000 0.000 0.260 215 G HA3 0.358 4.318 3.960 0.000 0.000 0.260 215 G C -0.124 174.816 174.900 0.067 0.000 1.216 215 G CA -0.268 44.880 45.100 0.081 0.000 0.913 215 G HN 0.694 nan 8.290 nan 0.000 0.535 216 S N -0.073 115.663 115.700 0.060 0.000 2.681 216 S HA 0.539 5.010 4.470 0.000 0.000 0.299 216 S C -1.918 172.708 174.600 0.044 0.000 1.113 216 S CA -1.257 56.972 58.200 0.049 0.000 1.013 216 S CB 2.473 65.703 63.200 0.050 0.000 1.076 216 S HN 0.188 nan 8.310 nan 0.000 0.534 217 P HA -0.061 nan 4.420 nan 0.000 0.218 217 P C 0.786 178.085 177.300 -0.001 0.000 1.148 217 P CA 1.203 64.309 63.100 0.010 0.000 0.822 217 P CB 0.019 31.715 31.700 -0.005 0.000 0.784 218 E N -0.812 119.395 120.200 0.011 0.000 2.152 218 E HA -0.139 4.211 4.350 0.000 0.000 0.192 218 E C 1.707 178.364 176.600 0.095 0.000 0.983 218 E CA 0.893 57.290 56.400 -0.004 0.000 0.818 218 E CB -0.850 28.892 29.700 0.071 0.000 0.758 218 E HN 0.292 nan 8.360 nan 0.000 0.467 219 D N 0.327 120.800 120.400 0.122 0.000 2.104 219 D HA -0.153 4.487 4.640 0.000 0.000 0.194 219 D C 1.789 178.151 176.300 0.104 0.000 0.994 219 D CA 0.920 55.002 54.000 0.136 0.000 0.830 219 D CB -0.027 40.828 40.800 0.092 0.000 0.959 219 D HN 0.151 nan 8.370 nan 0.000 0.452 220 I N 1.427 122.032 120.570 0.058 0.000 2.202 220 I HA -0.165 4.005 4.170 0.000 0.000 0.242 220 I C 2.633 178.762 176.117 0.021 0.000 1.091 220 I CA 0.548 61.872 61.300 0.041 0.000 1.368 220 I CB -1.557 36.457 38.000 0.024 0.000 1.058 220 I HN -0.135 nan 8.210 nan 0.000 0.410 221 A N 0.393 123.189 122.820 -0.040 0.000 1.940 221 A HA -0.230 4.090 4.320 0.000 0.000 0.219 221 A C 2.202 179.724 177.584 -0.103 0.000 1.176 221 A CA 1.593 53.564 52.037 -0.110 0.000 0.631 221 A CB -0.938 17.933 19.000 -0.216 0.000 0.814 221 A HN 0.460 nan 8.150 nan 0.000 0.446 222 H N -0.730 118.370 119.070 0.050 0.000 2.395 222 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 222 H C 2.564 177.953 175.328 0.102 0.000 1.070 222 H CA 1.232 57.319 56.048 0.065 0.000 1.356 222 H CB -0.451 29.336 29.762 0.042 0.000 1.401 222 H HN 0.537 nan 8.280 nan 0.000 0.524 223 A N 0.780 123.719 122.820 0.199 0.000 1.902 223 A HA -0.102 4.218 4.320 0.000 0.000 0.217 223 A C 2.801 180.500 177.584 0.191 0.000 1.181 223 A CA 1.482 53.636 52.037 0.195 0.000 0.623 223 A CB -0.799 18.279 19.000 0.130 0.000 0.818 223 A HN 0.193 nan 8.150 nan 0.000 0.443 224 V N -0.197 119.781 119.914 0.108 0.000 2.307 224 V HA -0.224 3.896 4.120 0.000 0.000 0.245 224 V C 3.068 179.197 176.094 0.058 0.000 1.045 224 V CA 1.900 64.234 62.300 0.057 0.000 1.024 224 V CB -1.209 30.627 31.823 0.020 0.000 0.651 224 V HN 0.609 nan 8.190 nan 0.000 0.449 225 A N -0.309 122.560 122.820 0.082 0.000 1.940 225 A HA -0.256 4.065 4.320 0.000 0.000 0.219 225 A C 2.109 179.767 177.584 0.123 0.000 1.176 225 A CA 2.089 54.175 52.037 0.083 0.000 0.631 225 A CB -0.730 18.326 19.000 0.094 0.000 0.814 225 A HN 0.540 nan 8.150 nan 0.000 0.446 226 F N 0.705 120.685 119.950 0.049 0.000 2.069 226 F HA -0.170 4.357 4.527 0.000 0.000 0.298 226 F C 1.860 177.676 175.800 0.027 0.000 1.113 226 F CA 1.895 59.920 58.000 0.042 0.000 1.214 226 F CB -0.556 38.472 39.000 0.046 0.000 0.978 226 F HN 0.138 nan 8.300 nan 0.000 0.474 227 L N -0.031 121.028 121.223 -0.273 0.000 2.191 227 L HA -0.148 4.192 4.340 0.000 0.000 0.212 227 L C 2.651 179.371 176.870 -0.249 0.000 1.103 227 L CA 1.020 55.638 54.840 -0.371 0.000 0.769 227 L CB -1.034 40.944 42.059 -0.134 0.000 0.908 227 L HN 0.297 nan 8.230 nan 0.000 0.438 228 A N -0.438 122.298 122.820 -0.141 0.000 2.119 228 A HA -0.044 4.277 4.320 0.000 0.000 0.217 228 A C 1.504 179.029 177.584 -0.098 0.000 1.153 228 A CA 0.775 52.755 52.037 -0.095 0.000 0.692 228 A CB -0.412 18.560 19.000 -0.048 0.000 0.799 228 A HN 0.458 nan 8.150 nan 0.000 0.458 229 S N -0.478 115.146 115.700 -0.126 0.000 2.603 229 S HA 0.307 4.777 4.470 0.000 0.000 0.268 229 S C -1.345 173.196 174.600 -0.097 0.000 1.317 229 S CA -0.707 57.441 58.200 -0.086 0.000 1.012 229 S CB 0.793 63.968 63.200 -0.042 0.000 0.926 229 S HN 0.133 nan 8.310 nan 0.000 0.539 230 P HA -0.109 nan 4.420 nan 0.000 0.216 230 P C 0.911 178.188 177.300 -0.039 0.000 1.150 230 P CA 1.279 64.356 63.100 -0.038 0.000 0.837 230 P CB -0.125 31.565 31.700 -0.016 0.000 0.786 231 Q N -0.432 119.350 119.800 -0.031 0.000 2.500 231 Q HA 0.068 4.408 4.340 0.000 0.000 0.213 231 Q C 1.642 177.613 176.000 -0.049 0.000 0.974 231 Q CA 1.149 56.952 55.803 -0.000 0.000 0.918 231 Q CB -0.646 28.130 28.738 0.065 0.000 0.980 231 Q HN 0.221 nan 8.270 nan 0.000 0.505 232 A N -0.261 122.439 122.820 -0.200 0.000 2.545 232 A HA 0.409 4.729 4.320 0.000 0.000 0.277 232 A C 1.629 179.131 177.584 -0.137 0.000 1.301 232 A CA 0.172 52.016 52.037 -0.321 0.000 0.935 232 A CB -0.128 18.412 19.000 -0.768 0.000 1.093 232 A HN 0.345 nan 8.150 nan 0.000 0.519 233 G N -1.672 107.103 108.800 -0.042 0.000 2.598 233 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 233 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 233 G C 0.945 175.902 174.900 0.095 0.000 1.131 233 G CA 0.804 45.908 45.100 0.008 0.000 0.785 233 G HN 0.530 nan 8.290 nan 0.000 0.539 234 Y N 0.598 120.872 120.300 -0.042 0.000 2.468 234 Y HA 0.453 5.003 4.550 -0.000 0.000 0.268 234 Y C 0.631 176.521 175.900 -0.017 0.000 1.177 234 Y CA -1.439 56.649 58.100 -0.020 0.000 1.265 234 Y CB 0.232 38.691 38.460 -0.003 0.000 1.103 234 Y HN -0.033 nan 8.280 nan 0.000 0.522 235 I N 0.759 121.312 120.570 -0.029 0.000 2.312 235 I HA 0.272 4.442 4.170 0.000 0.000 0.290 235 I C 0.041 176.098 176.117 -0.099 0.000 1.008 235 I CA -0.200 61.060 61.300 -0.067 0.000 1.226 235 I CB 1.306 39.287 38.000 -0.030 0.000 1.371 235 I HN -0.113 nan 8.210 nan 0.000 0.468 236 T N 3.348 117.829 114.554 -0.121 0.000 2.894 236 T HA 0.545 4.895 4.350 0.000 0.000 0.309 236 T C 0.453 175.104 174.700 -0.080 0.000 1.208 236 T CA 0.330 62.372 62.100 -0.098 0.000 1.016 236 T CB 1.600 70.405 68.868 -0.105 0.000 1.192 236 T HN 0.925 nan 8.240 nan 0.000 0.491 237 G N 1.955 110.719 108.800 -0.060 0.000 2.179 237 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 237 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 237 G C 0.262 175.140 174.900 -0.037 0.000 1.010 237 G CA 0.807 45.879 45.100 -0.046 0.000 0.736 237 G HN 0.951 nan 8.290 nan 0.000 0.513 238 T N -0.619 113.912 114.554 -0.038 0.000 2.949 238 T HA 0.685 5.035 4.350 0.000 0.000 0.287 238 T C 0.119 174.789 174.700 -0.049 0.000 1.034 238 T CA 0.426 62.511 62.100 -0.026 0.000 1.018 238 T CB 1.375 70.238 68.868 -0.008 0.000 1.135 238 T HN 0.135 nan 8.240 nan 0.000 0.532 239 T N 3.271 117.784 114.554 -0.068 0.000 2.772 239 T HA 0.448 4.798 4.350 0.000 0.000 0.288 239 T C -0.774 173.800 174.700 -0.211 0.000 0.994 239 T CA -0.442 61.548 62.100 -0.183 0.000 0.951 239 T CB 0.662 69.354 68.868 -0.292 0.000 0.933 239 T HN 0.380 nan 8.240 nan 0.000 0.447 240 L N 6.115 127.249 121.223 -0.148 0.000 2.295 240 L HA 0.307 4.647 4.340 0.000 0.000 0.288 240 L C -0.129 176.666 176.870 -0.125 0.000 1.079 240 L CA -0.219 54.584 54.840 -0.062 0.000 0.830 240 L CB -0.253 41.831 42.059 0.042 0.000 1.200 240 L HN 0.600 nan 8.230 nan 0.000 0.438 241 H N 4.830 123.946 119.070 0.077 0.000 2.690 241 H HA 0.314 4.870 4.556 0.001 0.000 0.314 241 H C -0.615 174.754 175.328 0.067 0.000 1.069 241 H CA -0.217 55.881 56.048 0.084 0.000 1.436 241 H CB 1.406 31.248 29.762 0.134 0.000 1.462 241 H HN 0.396 nan 8.280 nan 0.000 0.511 242 V N 4.814 124.825 119.914 0.162 0.000 2.383 242 V HA 0.032 4.152 4.120 0.000 0.000 0.261 242 V C 0.277 176.434 176.094 0.105 0.000 0.987 242 V CA -0.621 61.745 62.300 0.111 0.000 0.853 242 V CB 0.176 32.047 31.823 0.080 0.000 1.095 242 V HN 0.792 nan 8.190 nan 0.000 0.461 243 N N 0.949 119.717 118.700 0.114 0.000 2.167 243 N HA 0.210 4.950 4.740 0.000 0.000 0.234 243 N C 1.125 176.694 175.510 0.099 0.000 1.312 243 N CA 0.357 53.467 53.050 0.100 0.000 0.861 243 N CB 0.881 39.434 38.487 0.109 0.000 1.217 243 N HN 0.579 nan 8.380 nan 0.000 0.504 244 G N -0.322 108.529 108.800 0.086 0.000 2.168 244 G HA2 -0.031 3.930 3.960 0.000 0.000 0.257 244 G HA3 -0.031 3.930 3.960 0.000 0.000 0.257 244 G C 0.975 175.911 174.900 0.060 0.000 0.997 244 G CA 0.740 45.883 45.100 0.072 0.000 0.708 244 G HN 1.546 nan 8.290 nan 0.000 0.520 245 G N -1.229 107.603 108.800 0.052 0.000 2.176 245 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 245 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 245 G C 1.068 175.987 174.900 0.032 0.000 0.986 245 G CA 1.307 46.420 45.100 0.023 0.000 0.643 245 G HN 1.390 nan 8.290 nan 0.000 0.522 246 M N -0.901 118.746 119.600 0.079 0.000 2.213 246 M HA 0.337 4.817 4.480 0.000 0.000 0.263 246 M C 0.582 176.963 176.300 0.135 0.000 1.062 246 M CA 1.377 56.744 55.300 0.112 0.000 1.105 246 M CB 0.030 32.710 32.600 0.133 0.000 1.385 246 M HN 0.502 nan 8.290 nan 0.000 0.417 247 F N 0.954 120.862 119.950 -0.069 0.000 2.573 247 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 247 F C -1.597 174.087 175.800 -0.193 0.000 1.148 247 F CA -1.086 56.835 58.000 -0.131 0.000 0.940 247 F CB 1.373 40.265 39.000 -0.180 0.000 1.214 247 F HN -0.149 nan 8.300 nan 0.000 0.448 248 M N 5.654 124.653 119.600 -1.003 0.000 2.395 248 M HA 0.668 5.148 4.480 0.000 0.000 0.307 248 M C -0.780 174.963 176.300 -0.928 0.000 1.091 248 M CA -0.545 54.328 55.300 -0.712 0.000 0.919 248 M CB 2.377 34.761 32.600 -0.361 0.000 1.662 248 M HN 0.715 nan 8.290 nan 0.000 0.440 249 S N 0.000 115.383 115.700 -0.528 0.000 2.498 249 S HA 0.000 4.470 4.470 0.000 0.000 0.327 249 S CA 0.000 58.030 58.200 -0.283 0.000 1.107 249 S CB 0.000 63.106 63.200 -0.156 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517