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 1n3i_1_B DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.253 176.300 -0.078 0.000 2.045 7 D CA 0.000 53.959 54.000 -0.067 0.000 0.868 7 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 8 P HA -0.031 nan 4.420 nan 0.000 0.215 8 P C 0.453 177.730 177.300 -0.039 0.000 1.157 8 P CA 0.947 63.994 63.100 -0.089 0.000 0.868 8 P CB 0.260 31.898 31.700 -0.104 0.000 0.788 9 D N -1.027 119.348 120.400 -0.041 0.000 2.144 9 D HA -0.173 4.468 4.640 0.001 0.000 0.199 9 D C 1.972 178.267 176.300 -0.008 0.000 0.984 9 D CA 0.903 54.888 54.000 -0.026 0.000 0.834 9 D CB -0.491 40.289 40.800 -0.033 0.000 0.955 9 D HN 0.176 nan 8.370 nan 0.000 0.465 10 E N 0.319 120.512 120.200 -0.012 0.000 2.047 10 E HA -0.137 4.214 4.350 0.001 0.000 0.191 10 E C 2.072 178.684 176.600 0.020 0.000 0.987 10 E CA 0.411 56.811 56.400 -0.001 0.000 0.799 10 E CB -0.218 29.476 29.700 -0.010 0.000 0.752 10 E HN 0.213 nan 8.360 nan 0.000 0.449 11 L N 0.999 122.231 121.223 0.016 0.000 2.083 11 L HA -0.109 4.231 4.340 0.001 0.000 0.209 11 L C 2.328 179.311 176.870 0.188 0.000 1.083 11 L CA 2.173 57.042 54.840 0.050 0.000 0.752 11 L CB -0.759 41.267 42.059 -0.056 0.000 0.899 11 L HN 0.126 nan 8.230 nan 0.000 0.433 12 A N -0.465 122.446 122.820 0.152 0.000 1.873 12 A HA -0.197 4.123 4.320 0.001 0.000 0.215 12 A C 2.416 180.037 177.584 0.061 0.000 1.186 12 A CA 1.702 53.796 52.037 0.095 0.000 0.616 12 A CB -0.520 18.477 19.000 -0.005 0.000 0.823 12 A HN 0.478 nan 8.150 nan 0.000 0.442 13 R N -1.042 119.484 120.500 0.042 0.000 2.096 13 R HA -0.116 4.225 4.340 0.001 0.000 0.235 13 R C 2.499 178.828 176.300 0.049 0.000 1.127 13 R CA 1.540 57.660 56.100 0.032 0.000 0.968 13 R CB -0.278 30.033 30.300 0.018 0.000 0.861 13 R HN 0.591 nan 8.270 nan 0.000 0.440 14 R N 0.774 121.313 120.500 0.064 0.000 2.075 14 R HA -0.089 4.251 4.340 0.001 0.000 0.232 14 R C 2.155 178.511 176.300 0.093 0.000 1.126 14 R CA 1.529 57.669 56.100 0.067 0.000 0.963 14 R CB -0.235 30.103 30.300 0.063 0.000 0.858 14 R HN 0.206 nan 8.270 nan 0.000 0.435 15 A N 0.531 123.442 122.820 0.152 0.000 1.933 15 A HA -0.057 4.263 4.320 0.001 0.000 0.218 15 A C 2.331 179.982 177.584 0.112 0.000 1.175 15 A CA 1.554 53.711 52.037 0.200 0.000 0.628 15 A CB -0.758 18.477 19.000 0.391 0.000 0.814 15 A HN 0.539 nan 8.150 nan 0.000 0.444 16 A N -1.017 121.849 122.820 0.077 0.000 1.969 16 A HA -0.151 4.169 4.320 0.001 0.000 0.218 16 A C 2.121 179.730 177.584 0.041 0.000 1.169 16 A CA 1.998 54.061 52.037 0.044 0.000 0.635 16 A CB -0.410 18.609 19.000 0.031 0.000 0.810 16 A HN 0.521 nan 8.150 nan 0.000 0.445 17 Q N -0.089 119.736 119.800 0.043 0.000 2.119 17 Q HA -0.073 4.267 4.340 0.001 0.000 0.201 17 Q C 1.825 177.843 176.000 0.030 0.000 0.972 17 Q CA 2.014 57.838 55.803 0.035 0.000 0.847 17 Q CB -0.525 28.232 28.738 0.032 0.000 0.903 17 Q HN 0.339 nan 8.270 nan 0.000 0.433 18 V N 0.325 120.258 119.914 0.031 0.000 2.427 18 V HA -0.221 3.899 4.120 0.001 0.000 0.248 18 V C 2.209 178.303 176.094 0.001 0.000 1.051 18 V CA 1.618 63.928 62.300 0.017 0.000 1.048 18 V CB -0.501 31.334 31.823 0.020 0.000 0.666 18 V HN 0.377 nan 8.190 nan 0.000 0.456 19 I N 0.462 121.029 120.570 -0.006 0.000 2.179 19 I HA -0.255 3.915 4.170 0.001 0.000 0.242 19 I C 2.697 178.828 176.117 0.023 0.000 1.088 19 I CA 1.529 62.810 61.300 -0.031 0.000 1.357 19 I CB -0.597 37.363 38.000 -0.067 0.000 1.051 19 I HN 0.300 nan 8.210 nan 0.000 0.409 20 A N 0.676 123.526 122.820 0.049 0.000 1.883 20 A HA -0.256 4.065 4.320 0.001 0.000 0.217 20 A C 1.952 179.565 177.584 0.049 0.000 1.186 20 A CA 2.222 54.303 52.037 0.074 0.000 0.624 20 A CB -0.654 18.381 19.000 0.059 0.000 0.822 20 A HN 0.357 nan 8.150 nan 0.000 0.444 21 D N -0.523 119.895 120.400 0.030 0.000 2.117 21 D HA -0.115 4.526 4.640 0.001 0.000 0.197 21 D C 2.115 178.425 176.300 0.016 0.000 0.987 21 D CA 1.240 55.252 54.000 0.020 0.000 0.829 21 D CB -0.350 40.459 40.800 0.014 0.000 0.961 21 D HN 0.470 nan 8.370 nan 0.000 0.460 22 R N -0.148 120.358 120.500 0.010 0.000 2.236 22 R HA 0.019 4.359 4.340 0.001 0.000 0.208 22 R C 1.887 178.195 176.300 0.013 0.000 1.036 22 R CA 1.239 57.340 56.100 0.003 0.000 1.001 22 R CB 0.016 30.307 30.300 -0.016 0.000 0.896 22 R HN 0.274 nan 8.270 nan 0.000 0.464 23 T N -4.290 110.286 114.554 0.036 0.000 3.014 23 T HA 0.193 4.543 4.350 0.001 0.000 0.250 23 T C 1.482 176.215 174.700 0.054 0.000 1.060 23 T CA 0.458 62.596 62.100 0.063 0.000 1.040 23 T CB 0.866 69.819 68.868 0.143 0.000 0.971 23 T HN 0.288 nan 8.240 nan 0.000 0.497 24 G N 1.814 110.639 108.800 0.041 0.000 2.168 24 G HA2 -0.187 3.774 3.960 0.001 0.000 0.263 24 G HA3 -0.187 3.774 3.960 0.001 0.000 0.263 24 G C -0.017 174.893 174.900 0.016 0.000 0.977 24 G CA 0.217 45.331 45.100 0.024 0.000 0.659 24 G HN 0.579 nan 8.290 nan 0.000 0.533 25 I N 1.559 122.150 120.570 0.034 0.000 2.328 25 I HA 0.405 4.575 4.170 0.001 0.000 0.287 25 I C 1.741 177.865 176.117 0.012 0.000 1.012 25 I CA -0.085 61.200 61.300 -0.024 0.000 1.195 25 I CB 0.372 38.282 38.000 -0.150 0.000 1.350 25 I HN 0.051 nan 8.210 nan 0.000 0.464 26 G N 5.277 114.072 108.800 -0.008 0.000 2.470 26 G HA2 -0.139 3.821 3.960 0.001 0.000 0.220 26 G HA3 -0.139 3.821 3.960 0.001 0.000 0.220 26 G C 0.550 175.469 174.900 0.033 0.000 1.121 26 G CA 0.446 45.555 45.100 0.016 0.000 0.766 26 G HN 0.675 nan 8.290 nan 0.000 0.553 27 E N -1.274 118.924 120.200 -0.004 0.000 2.363 27 E HA 0.398 4.749 4.350 0.001 0.000 0.281 27 E C -1.687 174.879 176.600 -0.058 0.000 0.953 27 E CA -0.774 55.646 56.400 0.034 0.000 0.778 27 E CB 1.165 30.875 29.700 0.016 0.000 1.220 27 E HN 0.235 nan 8.360 nan 0.000 0.431 28 H N 1.306 120.386 119.070 0.017 0.000 2.616 28 H HA 0.322 4.878 4.556 0.000 0.000 0.353 28 H C -0.243 175.102 175.328 0.028 0.000 1.170 28 H CA -0.367 55.697 56.048 0.026 0.000 1.212 28 H CB 1.623 31.396 29.762 0.019 0.000 1.653 28 H HN 0.453 nan 8.280 nan 0.000 0.537 29 D N 0.526 121.012 120.400 0.143 0.000 2.431 29 D HA 0.099 4.739 4.640 0.001 0.000 0.227 29 D C -0.209 176.112 176.300 0.035 0.000 1.030 29 D CA 0.631 54.683 54.000 0.087 0.000 0.897 29 D CB 1.185 42.067 40.800 0.136 0.000 1.058 29 D HN 0.066 nan 8.370 nan 0.000 0.500 30 V N 0.541 120.494 119.914 0.064 0.000 2.925 30 V HA 0.714 4.834 4.120 0.001 0.000 0.311 30 V C -0.886 175.242 176.094 0.057 0.000 1.104 30 V CA -1.120 61.203 62.300 0.038 0.000 0.954 30 V CB 2.207 34.066 31.823 0.059 0.000 1.022 30 V HN 0.137 nan 8.190 nan 0.000 0.427 31 A N 2.724 125.560 122.820 0.026 0.000 2.386 31 A HA 0.949 5.269 4.320 0.001 0.000 0.311 31 A C -1.288 176.300 177.584 0.006 0.000 1.068 31 A CA -0.617 51.424 52.037 0.008 0.000 0.743 31 A CB 1.964 20.953 19.000 -0.019 0.000 1.258 31 A HN 0.790 nan 8.150 nan 0.000 0.429 32 V N 2.180 122.092 119.914 -0.004 0.000 2.577 32 V HA 0.448 4.568 4.120 0.001 0.000 0.303 32 V C -0.623 175.442 176.094 -0.049 0.000 1.042 32 V CA -0.577 61.708 62.300 -0.026 0.000 0.872 32 V CB 1.757 33.572 31.823 -0.013 0.000 0.998 32 V HN 0.673 nan 8.190 nan 0.000 0.423 33 V N 6.141 126.001 119.914 -0.090 0.000 2.347 33 V HA 0.434 4.555 4.120 0.001 0.000 0.280 33 V C -0.085 175.907 176.094 -0.170 0.000 1.021 33 V CA -0.443 61.803 62.300 -0.090 0.000 0.847 33 V CB 1.507 33.282 31.823 -0.080 0.000 0.990 33 V HN 0.638 nan 8.190 nan 0.000 0.444 34 L N 5.092 126.247 121.223 -0.113 0.000 2.281 34 L HA 0.598 4.938 4.340 0.001 0.000 0.285 34 L C 1.073 177.874 176.870 -0.116 0.000 1.074 34 L CA 0.123 54.879 54.840 -0.141 0.000 0.817 34 L CB 0.977 43.051 42.059 0.024 0.000 1.168 34 L HN 0.764 nan 8.230 nan 0.000 0.434 35 G N 1.716 110.398 108.800 -0.196 0.000 2.606 35 G HA2 0.260 4.220 3.960 0.001 0.000 0.262 35 G HA3 0.260 4.220 3.960 0.001 0.000 0.262 35 G C -0.364 174.580 174.900 0.073 0.000 1.394 35 G CA -0.535 44.573 45.100 0.014 0.000 1.044 35 G HN 0.513 nan 8.290 nan 0.000 0.553 36 S N -0.541 115.323 115.700 0.273 0.000 2.544 36 S HA 0.373 4.844 4.470 0.001 0.000 0.290 36 S C 1.392 176.168 174.600 0.292 0.000 1.276 36 S CA 1.081 59.466 58.200 0.307 0.000 1.075 36 S CB 0.471 63.989 63.200 0.528 0.000 0.849 36 S HN 1.927 nan 8.310 nan 0.000 0.494 37 G N 2.926 111.802 108.800 0.126 0.000 2.225 37 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 37 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 37 G C 0.470 175.356 174.900 -0.023 0.000 0.988 37 G CA 0.217 45.330 45.100 0.021 0.000 0.625 37 G HN 0.729 nan 8.290 nan 0.000 0.527 38 W N 0.739 122.013 121.300 -0.044 0.000 3.256 38 W HA 0.555 5.215 4.660 0.000 0.000 0.269 38 W C 2.232 178.726 176.519 -0.043 0.000 1.310 38 W CA 0.290 57.615 57.345 -0.035 0.000 1.673 38 W CB -0.347 29.098 29.460 -0.025 0.000 1.115 38 W HN 0.330 nan 8.180 nan 0.000 0.686 39 L N 2.704 124.002 121.223 0.125 0.000 1.997 39 L HA -0.203 4.137 4.340 0.001 0.000 0.216 39 L C -0.187 176.720 176.870 0.063 0.000 1.074 39 L CA 1.838 56.720 54.840 0.071 0.000 0.763 39 L CB -1.300 40.780 42.059 0.035 0.000 0.890 39 L HN -0.175 nan 8.230 nan 0.000 0.434 40 P HA -0.071 nan 4.420 nan 0.000 0.234 40 P C 0.876 178.192 177.300 0.026 0.000 1.167 40 P CA 1.340 64.451 63.100 0.018 0.000 0.763 40 P CB -0.039 31.655 31.700 -0.010 0.000 0.835 41 A N -0.038 122.818 122.820 0.060 0.000 2.206 41 A HA 0.029 4.349 4.320 0.001 0.000 0.211 41 A C 2.178 179.820 177.584 0.097 0.000 1.158 41 A CA 0.417 52.504 52.037 0.082 0.000 0.761 41 A CB -1.294 17.807 19.000 0.169 0.000 0.801 41 A HN 0.124 nan 8.150 nan 0.000 0.473 42 V N -0.142 119.822 119.914 0.084 0.000 2.343 42 V HA -0.203 3.917 4.120 0.001 0.000 0.247 42 V C 2.721 178.843 176.094 0.047 0.000 1.051 42 V CA 2.261 64.601 62.300 0.067 0.000 1.036 42 V CB -0.632 31.224 31.823 0.055 0.000 0.654 42 V HN 0.589 nan 8.190 nan 0.000 0.451 43 A N 0.070 122.912 122.820 0.036 0.000 1.908 43 A HA -0.129 4.192 4.320 0.001 0.000 0.218 43 A C 2.403 180.001 177.584 0.024 0.000 1.181 43 A CA 2.240 54.293 52.037 0.025 0.000 0.627 43 A CB -1.082 17.929 19.000 0.018 0.000 0.818 43 A HN 0.896 nan 8.150 nan 0.000 0.445 44 A N -0.501 122.335 122.820 0.026 0.000 2.125 44 A HA 0.058 4.379 4.320 0.001 0.000 0.219 44 A C 2.030 179.629 177.584 0.025 0.000 1.156 44 A CA 1.197 53.247 52.037 0.022 0.000 0.671 44 A CB -0.569 18.444 19.000 0.022 0.000 0.794 44 A HN 0.508 nan 8.150 nan 0.000 0.459 45 L N -1.536 119.707 121.223 0.034 0.000 2.083 45 L HA 0.112 4.453 4.340 0.001 0.000 0.209 45 L C 1.429 178.315 176.870 0.026 0.000 1.083 45 L CA 0.890 55.750 54.840 0.033 0.000 0.752 45 L CB -0.705 41.379 42.059 0.042 0.000 0.899 45 L HN 0.614 nan 8.230 nan 0.000 0.433 46 G N -1.269 107.545 108.800 0.024 0.000 2.369 46 G HA2 0.019 3.979 3.960 0.001 0.000 0.293 46 G HA3 0.019 3.979 3.960 0.001 0.000 0.293 46 G C -1.076 173.836 174.900 0.020 0.000 1.301 46 G CA -0.228 44.884 45.100 0.020 0.000 0.913 46 G HN 0.037 nan 8.290 nan 0.000 0.540 47 S N 0.869 116.579 115.700 0.017 0.000 2.416 47 S HA 0.650 5.120 4.470 0.001 0.000 0.287 47 S C -2.338 172.273 174.600 0.020 0.000 1.139 47 S CA -1.020 57.190 58.200 0.016 0.000 1.058 47 S CB 1.201 64.407 63.200 0.011 0.000 0.967 47 S HN 0.502 nan 8.310 nan 0.000 0.495 48 P HA 0.157 nan 4.420 nan 0.000 0.268 48 P C 1.009 178.322 177.300 0.023 0.000 1.205 48 P CA -0.363 62.753 63.100 0.026 0.000 0.771 48 P CB 0.613 32.326 31.700 0.022 0.000 0.858 49 T N -2.095 112.477 114.554 0.030 0.000 3.037 49 T HA 0.141 4.491 4.350 0.001 0.000 0.251 49 T C 0.378 175.093 174.700 0.024 0.000 1.079 49 T CA 0.421 62.536 62.100 0.025 0.000 1.067 49 T CB -0.149 68.735 68.868 0.027 0.000 0.948 49 T HN 0.371 nan 8.240 nan 0.000 0.496 50 T N 1.199 115.769 114.554 0.027 0.000 3.041 50 T HA 0.597 4.947 4.350 0.001 0.000 0.321 50 T C -1.609 173.094 174.700 0.005 0.000 1.184 50 T CA -0.610 61.500 62.100 0.016 0.000 1.050 50 T CB 2.444 71.326 68.868 0.022 0.000 1.159 50 T HN 0.040 nan 8.240 nan 0.000 0.469 51 V N 4.394 124.305 119.914 -0.005 0.000 2.569 51 V HA 0.777 4.898 4.120 0.001 0.000 0.301 51 V C -1.156 174.923 176.094 -0.025 0.000 1.044 51 V CA -0.906 61.386 62.300 -0.014 0.000 0.874 51 V CB 1.311 33.132 31.823 -0.004 0.000 1.002 51 V HN 0.811 nan 8.190 nan 0.000 0.424 52 L N 3.285 124.482 121.223 -0.044 0.000 2.469 52 L HA 0.898 5.239 4.340 0.001 0.000 0.256 52 L C -3.119 173.708 176.870 -0.071 0.000 1.006 52 L CA -2.254 52.554 54.840 -0.054 0.000 0.832 52 L CB 1.515 43.534 42.059 -0.067 0.000 1.421 52 L HN 0.246 nan 8.230 nan 0.000 0.410 53 P HA 0.259 nan 4.420 nan 0.000 0.271 53 P C -0.115 177.118 177.300 -0.112 0.000 1.216 53 P CA -0.161 62.905 63.100 -0.057 0.000 0.771 53 P CB 0.772 32.454 31.700 -0.031 0.000 0.864 54 Q N 2.641 122.371 119.800 -0.118 0.000 2.170 54 Q HA -0.189 4.151 4.340 0.001 0.000 0.203 54 Q C 1.948 177.880 176.000 -0.115 0.000 0.976 54 Q CA 1.760 57.426 55.803 -0.228 0.000 0.858 54 Q CB -0.486 28.222 28.738 -0.050 0.000 0.907 54 Q HN 0.561 nan 8.270 nan 0.000 0.433 55 A N 1.104 123.914 122.820 -0.018 0.000 2.131 55 A HA -0.213 4.108 4.320 0.001 0.000 0.220 55 A C 1.504 179.089 177.584 0.001 0.000 1.158 55 A CA 1.281 53.329 52.037 0.018 0.000 0.665 55 A CB -0.235 18.773 19.000 0.013 0.000 0.795 55 A HN 0.333 nan 8.150 nan 0.000 0.460 56 E N -0.905 119.271 120.200 -0.040 0.000 2.489 56 E HA 0.200 4.551 4.350 0.001 0.000 0.193 56 E C -0.474 176.102 176.600 -0.040 0.000 1.057 56 E CA -0.255 56.124 56.400 -0.035 0.000 0.866 56 E CB 0.065 29.738 29.700 -0.045 0.000 0.916 56 E HN 0.566 nan 8.360 nan 0.000 0.500 57 L N 1.522 122.706 121.223 -0.065 0.000 2.322 57 L HA 0.379 4.719 4.340 0.001 0.000 0.279 57 L C -2.312 174.672 176.870 0.191 0.000 1.036 57 L CA -2.552 52.270 54.840 -0.030 0.000 0.807 57 L CB 0.880 42.721 42.059 -0.363 0.000 1.226 57 L HN -0.281 nan 8.230 nan 0.000 0.433 58 P HA 0.045 nan 4.420 nan 0.000 0.265 58 P C 0.786 178.253 177.300 0.278 0.000 1.193 58 P CA 0.687 63.904 63.100 0.194 0.000 0.765 58 P CB 0.739 32.527 31.700 0.146 0.000 0.823 59 G N 1.894 110.724 108.800 0.051 0.000 2.212 59 G HA2 -0.295 3.665 3.960 0.001 0.000 0.266 59 G HA3 -0.295 3.665 3.960 0.001 0.000 0.266 59 G C 0.017 174.842 174.900 -0.124 0.000 0.978 59 G CA -0.416 44.516 45.100 -0.280 0.000 0.632 59 G HN 0.422 nan 8.290 nan 0.000 0.537 60 F N 1.489 121.476 119.950 0.062 0.000 2.404 60 F HA 0.509 5.036 4.527 0.000 0.000 0.359 60 F C 0.954 176.735 175.800 -0.031 0.000 1.134 60 F CA -0.589 57.470 58.000 0.098 0.000 1.160 60 F CB 1.339 40.394 39.000 0.092 0.000 1.186 60 F HN -0.028 nan 8.300 nan 0.000 0.526 61 V N 6.953 126.858 119.914 -0.015 0.000 2.521 61 V HA 0.127 4.247 4.120 0.001 0.000 0.286 61 V C -1.660 174.393 176.094 -0.068 0.000 1.034 61 V CA -1.520 60.668 62.300 -0.186 0.000 1.045 61 V CB 0.515 32.010 31.823 -0.548 0.000 0.974 61 V HN 0.482 nan 8.190 nan 0.000 0.480 62 P HA 0.218 nan 4.420 nan 0.000 0.271 62 P C -2.718 174.592 177.300 0.016 0.000 1.220 62 P CA -1.346 61.768 63.100 0.022 0.000 0.768 62 P CB 0.266 31.980 31.700 0.023 0.000 0.848 63 P HA 0.059 nan 4.420 nan 0.000 0.269 63 P C 0.910 178.257 177.300 0.078 0.000 1.209 63 P CA 0.345 63.478 63.100 0.055 0.000 0.776 63 P CB 0.303 32.072 31.700 0.114 0.000 0.876 64 T N -2.001 112.600 114.554 0.079 0.000 2.966 64 T HA 0.363 4.713 4.350 0.001 0.000 0.254 64 T C 0.772 175.533 174.700 0.102 0.000 0.961 64 T CA -0.091 62.063 62.100 0.091 0.000 0.915 64 T CB -0.211 68.710 68.868 0.089 0.000 1.186 64 T HN 0.394 nan 8.240 nan 0.000 0.505 65 A N 1.817 124.686 122.820 0.082 0.000 2.498 65 A HA 0.722 5.043 4.320 0.001 0.000 0.239 65 A C 0.856 178.603 177.584 0.272 0.000 1.068 65 A CA -0.127 51.965 52.037 0.091 0.000 0.766 65 A CB -0.442 18.534 19.000 -0.040 0.000 1.003 65 A HN 0.903 nan 8.150 nan 0.000 0.497 66 A N 1.151 124.166 122.820 0.324 0.000 2.511 66 A HA 0.498 4.818 4.320 0.001 0.000 0.242 66 A C 1.555 179.438 177.584 0.498 0.000 1.069 66 A CA 0.731 52.990 52.037 0.371 0.000 0.763 66 A CB -0.572 18.634 19.000 0.342 0.000 1.001 66 A HN 2.754 nan 8.150 nan 0.000 0.498 67 G N 1.150 110.132 108.800 0.304 0.000 2.175 67 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 67 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 67 G C 0.047 175.010 174.900 0.106 0.000 0.982 67 G CA 0.341 45.559 45.100 0.196 0.000 0.641 67 G HN 1.073 nan 8.290 nan 0.000 0.527 68 H N 0.124 119.304 119.070 0.183 0.000 2.718 68 H HA 0.544 5.100 4.556 0.001 0.000 0.295 68 H C 1.324 176.722 175.328 0.116 0.000 1.051 68 H CA 0.076 56.220 56.048 0.160 0.000 1.260 68 H CB 1.496 31.370 29.762 0.187 0.000 1.403 68 H HN 0.282 nan 8.280 nan 0.000 0.488 69 A N 2.919 125.826 122.820 0.145 0.000 1.940 69 A HA -0.070 4.250 4.320 0.001 0.000 0.219 69 A C 1.941 179.585 177.584 0.099 0.000 1.176 69 A CA 1.390 53.489 52.037 0.104 0.000 0.631 69 A CB -0.508 18.532 19.000 0.066 0.000 0.814 69 A HN 0.991 nan 8.150 nan 0.000 0.446 70 G N -0.797 108.071 108.800 0.113 0.000 2.182 70 G HA2 -0.198 3.762 3.960 0.001 0.000 0.248 70 G HA3 -0.198 3.762 3.960 0.001 0.000 0.248 70 G C -0.273 174.651 174.900 0.040 0.000 1.042 70 G CA 0.464 45.618 45.100 0.090 0.000 0.775 70 G HN 0.700 nan 8.290 nan 0.000 0.501 71 E N -1.356 118.860 120.200 0.027 0.000 2.320 71 E HA 0.745 5.096 4.350 0.001 0.000 0.264 71 E C -0.756 175.820 176.600 -0.041 0.000 0.923 71 E CA -1.213 55.178 56.400 -0.015 0.000 0.796 71 E CB 2.289 31.988 29.700 -0.003 0.000 1.262 71 E HN 0.246 nan 8.360 nan 0.000 0.428 72 L N 2.018 123.190 121.223 -0.086 0.000 2.356 72 L HA 0.451 4.791 4.340 0.001 0.000 0.277 72 L C -1.979 174.846 176.870 -0.076 0.000 0.996 72 L CA -0.520 54.253 54.840 -0.111 0.000 0.822 72 L CB 1.024 42.952 42.059 -0.218 0.000 1.256 72 L HN 0.390 nan 8.230 nan 0.000 0.413 73 L N 3.498 124.691 121.223 -0.050 0.000 2.362 73 L HA 0.645 4.985 4.340 0.001 0.000 0.271 73 L C 0.000 176.866 176.870 -0.007 0.000 1.002 73 L CA -0.317 54.511 54.840 -0.020 0.000 0.818 73 L CB 2.027 44.088 42.059 0.003 0.000 1.298 73 L HN 0.596 nan 8.230 nan 0.000 0.420 74 S N 1.700 117.421 115.700 0.035 0.000 2.438 74 S HA 0.821 5.292 4.470 0.001 0.000 0.316 74 S C -0.889 173.774 174.600 0.106 0.000 1.084 74 S CA -0.427 57.850 58.200 0.128 0.000 1.107 74 S CB 0.461 63.799 63.200 0.230 0.000 0.981 74 S HN 0.349 nan 8.310 nan 0.000 0.466 75 V N 7.740 127.720 119.914 0.111 0.000 2.638 75 V HA 0.574 4.694 4.120 0.001 0.000 0.306 75 V C -2.373 173.766 176.094 0.076 0.000 1.052 75 V CA -1.940 60.404 62.300 0.075 0.000 0.885 75 V CB 2.152 34.009 31.823 0.057 0.000 0.999 75 V HN 0.737 nan 8.190 nan 0.000 0.424 76 P HA 0.468 nan 4.420 nan 0.000 0.287 76 P C -0.958 176.366 177.300 0.040 0.000 1.294 76 P CA -0.040 63.084 63.100 0.039 0.000 0.776 76 P CB 1.127 32.835 31.700 0.013 0.000 0.889 77 I N 2.959 123.566 120.570 0.063 0.000 2.439 77 I HA 0.394 4.564 4.170 0.001 0.000 0.283 77 I C 1.173 177.318 176.117 0.047 0.000 1.023 77 I CA -0.244 61.089 61.300 0.055 0.000 1.100 77 I CB 1.489 39.530 38.000 0.069 0.000 1.238 77 I HN 0.613 nan 8.210 nan 0.000 0.445 78 G N 5.084 113.880 108.800 -0.006 0.000 2.561 78 G HA2 -0.327 3.633 3.960 0.001 0.000 0.289 78 G HA3 -0.327 3.633 3.960 0.001 0.000 0.289 78 G C 0.669 175.493 174.900 -0.126 0.000 1.169 78 G CA 0.418 45.481 45.100 -0.062 0.000 0.980 78 G HN 0.886 nan 8.290 nan 0.000 0.550 79 A N 0.051 122.692 122.820 -0.298 0.000 2.345 79 A HA 0.499 4.820 4.320 0.001 0.000 0.225 79 A C 0.734 178.130 177.584 -0.314 0.000 1.243 79 A CA 0.648 52.508 52.037 -0.297 0.000 0.875 79 A CB -0.178 18.638 19.000 -0.308 0.000 0.929 79 A HN 0.672 nan 8.150 nan 0.000 0.502 80 H N 0.120 119.201 119.070 0.019 0.000 2.479 80 H HA 0.437 4.993 4.556 0.000 0.000 0.335 80 H C -0.331 175.007 175.328 0.016 0.000 1.142 80 H CA -0.536 55.530 56.048 0.030 0.000 1.234 80 H CB 0.850 30.653 29.762 0.068 0.000 1.503 80 H HN 0.035 nan 8.280 nan 0.000 0.510 81 R N 1.903 122.485 120.500 0.136 0.000 2.229 81 R HA 0.322 4.663 4.340 0.001 0.000 0.332 81 R C -0.856 175.553 176.300 0.182 0.000 0.989 81 R CA -0.709 55.417 56.100 0.043 0.000 0.842 81 R CB 0.934 31.116 30.300 -0.196 0.000 1.119 81 R HN 0.296 nan 8.270 nan 0.000 0.456 82 V N 5.440 125.488 119.914 0.223 0.000 2.459 82 V HA 0.400 4.521 4.120 0.001 0.000 0.295 82 V C 0.472 176.685 176.094 0.199 0.000 1.029 82 V CA -0.828 61.597 62.300 0.209 0.000 0.874 82 V CB 2.090 33.989 31.823 0.127 0.000 0.985 82 V HN 0.534 nan 8.190 nan 0.000 0.438 83 L N 5.123 126.397 121.223 0.084 0.000 2.260 83 L HA 0.462 4.802 4.340 0.001 0.000 0.289 83 L C -0.537 176.317 176.870 -0.026 0.000 1.057 83 L CA -0.432 54.360 54.840 -0.079 0.000 0.811 83 L CB 1.516 43.458 42.059 -0.195 0.000 1.184 83 L HN 0.406 nan 8.230 nan 0.000 0.429 84 V N 5.974 125.875 119.914 -0.022 0.000 2.328 84 V HA 0.272 4.392 4.120 0.001 0.000 0.278 84 V C 0.229 176.316 176.094 -0.012 0.000 1.021 84 V CA -0.409 61.888 62.300 -0.005 0.000 0.838 84 V CB 1.503 33.334 31.823 0.013 0.000 0.999 84 V HN 0.532 nan 8.190 nan 0.000 0.447 85 L N 4.976 126.199 121.223 -0.001 0.000 2.302 85 L HA 0.507 4.848 4.340 0.001 0.000 0.285 85 L C 0.878 177.765 176.870 0.029 0.000 1.090 85 L CA -0.203 54.651 54.840 0.024 0.000 0.866 85 L CB 0.928 43.021 42.059 0.057 0.000 1.244 85 L HN 0.730 nan 8.230 nan 0.000 0.435 86 A N 3.758 126.597 122.820 0.032 0.000 2.539 86 A HA 0.617 4.938 4.320 0.001 0.000 0.306 86 A C 0.791 178.422 177.584 0.078 0.000 1.392 86 A CA 0.420 52.482 52.037 0.042 0.000 1.060 86 A CB -0.460 18.562 19.000 0.038 0.000 1.134 86 A HN 0.876 nan 8.150 nan 0.000 0.542 87 G N 1.841 110.697 108.800 0.093 0.000 2.629 87 G HA2 0.290 4.251 3.960 0.001 0.000 0.686 87 G HA3 0.290 4.251 3.960 0.001 0.000 0.686 87 G C -0.650 174.406 174.900 0.260 0.000 1.232 87 G CA -0.381 44.874 45.100 0.257 0.000 0.803 87 G HN 1.805 nan 8.290 nan 0.000 0.638 88 R N -0.448 120.262 120.500 0.348 0.000 2.781 88 R HA 0.844 5.185 4.340 0.001 0.000 0.269 88 R C 0.194 176.331 176.300 -0.273 0.000 1.025 88 R CA -0.849 55.244 56.100 -0.011 0.000 0.914 88 R CB 1.230 31.468 30.300 -0.103 0.000 1.236 88 R HN 1.491 nan 8.270 nan 0.000 0.465 89 I N -1.767 118.612 120.570 -0.319 0.000 2.793 89 I HA 0.610 4.781 4.170 0.001 0.000 0.313 89 I C -0.911 174.868 176.117 -0.563 0.000 0.998 89 I CA -1.188 59.921 61.300 -0.318 0.000 1.140 89 I CB 1.695 39.602 38.000 -0.155 0.000 1.327 89 I HN 0.652 nan 8.210 nan 0.000 0.491 90 H N 1.825 120.721 119.070 -0.290 0.000 2.797 90 H HA 0.629 5.185 4.556 0.000 0.000 0.372 90 H C 0.576 175.682 175.328 -0.369 0.000 1.168 90 H CA -0.264 55.502 56.048 -0.470 0.000 1.163 90 H CB 1.968 31.020 29.762 -1.182 0.000 1.778 90 H HN 0.723 nan 8.280 nan 0.000 0.551 91 A N 1.203 123.961 122.820 -0.103 0.000 1.972 91 A HA -0.212 4.108 4.320 0.001 0.000 0.219 91 A C 1.500 179.064 177.584 -0.033 0.000 1.169 91 A CA 1.765 53.794 52.037 -0.013 0.000 0.635 91 A CB -1.088 17.967 19.000 0.091 0.000 0.810 91 A HN 0.817 nan 8.150 nan 0.000 0.446 92 Y N -0.417 119.913 120.300 0.051 0.000 2.574 92 Y HA 0.113 4.663 4.550 0.000 0.000 0.294 92 Y C 1.408 177.272 175.900 -0.060 0.000 1.142 92 Y CA 0.845 58.930 58.100 -0.025 0.000 1.314 92 Y CB -0.928 37.486 38.460 -0.076 0.000 0.991 92 Y HN 0.393 nan 8.280 nan 0.000 0.555 93 E N 0.332 120.486 120.200 -0.077 0.000 2.502 93 E HA 0.169 4.519 4.350 0.001 0.000 0.194 93 E C 1.739 178.113 176.600 -0.377 0.000 1.062 93 E CA 0.558 56.885 56.400 -0.120 0.000 0.867 93 E CB -0.197 29.457 29.700 -0.076 0.000 0.888 93 E HN 0.734 nan 8.360 nan 0.000 0.510 94 G N 1.021 109.662 108.800 -0.264 0.000 2.195 94 G HA2 -0.267 3.693 3.960 0.001 0.000 0.246 94 G HA3 -0.267 3.693 3.960 0.001 0.000 0.246 94 G C -0.139 174.603 174.900 -0.262 0.000 0.984 94 G CA 0.161 45.109 45.100 -0.253 0.000 0.633 94 G HN 0.420 nan 8.290 nan 0.000 0.525 95 H N 0.769 119.831 119.070 -0.015 0.000 2.629 95 H HA 0.475 5.032 4.556 0.000 0.000 0.357 95 H C 0.434 175.797 175.328 0.058 0.000 1.121 95 H CA 0.104 56.157 56.048 0.009 0.000 1.406 95 H CB 0.783 30.538 29.762 -0.011 0.000 1.456 95 H HN 0.306 nan 8.280 nan 0.000 0.579 96 D N 1.208 121.765 120.400 0.261 0.000 2.443 96 D HA -0.067 4.573 4.640 0.001 0.000 0.239 96 D C 0.979 177.334 176.300 0.091 0.000 1.136 96 D CA 0.028 54.114 54.000 0.144 0.000 0.879 96 D CB 0.795 41.684 40.800 0.148 0.000 1.195 96 D HN 0.477 nan 8.370 nan 0.000 0.443 97 L N 2.905 124.106 121.223 -0.037 0.000 2.261 97 L HA -0.156 4.184 4.340 0.001 0.000 0.216 97 L C 2.445 179.244 176.870 -0.118 0.000 1.114 97 L CA 0.809 55.586 54.840 -0.105 0.000 0.777 97 L CB -0.507 41.397 42.059 -0.259 0.000 0.910 97 L HN 0.585 nan 8.230 nan 0.000 0.440 98 R N 0.058 120.454 120.500 -0.172 0.000 2.105 98 R HA -0.223 4.117 4.340 0.001 0.000 0.239 98 R C 2.143 178.230 176.300 -0.354 0.000 1.135 98 R CA 1.886 57.804 56.100 -0.303 0.000 0.967 98 R CB -0.320 29.708 30.300 -0.455 0.000 0.861 98 R HN 0.307 nan 8.270 nan 0.000 0.442 99 Y N -0.477 119.763 120.300 -0.100 0.000 2.337 99 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 99 Y C 2.301 178.120 175.900 -0.136 0.000 1.123 99 Y CA 0.658 58.673 58.100 -0.141 0.000 1.201 99 Y CB 0.136 38.494 38.460 -0.171 0.000 1.011 99 Y HN -0.131 nan 8.280 nan 0.000 0.545 100 V N -0.180 119.752 119.914 0.031 0.000 2.407 100 V HA -0.231 3.890 4.120 0.001 0.000 0.248 100 V C 1.999 178.057 176.094 -0.060 0.000 1.055 100 V CA 1.904 64.191 62.300 -0.022 0.000 1.049 100 V CB -0.658 31.167 31.823 0.004 0.000 0.662 100 V HN 0.459 nan 8.190 nan 0.000 0.455 101 V N -2.622 117.251 119.914 -0.068 0.000 3.647 101 V HA 0.114 4.234 4.120 0.001 0.000 0.279 101 V C 2.125 178.143 176.094 -0.127 0.000 1.314 101 V CA 1.040 63.290 62.300 -0.085 0.000 1.125 101 V CB -0.864 30.918 31.823 -0.068 0.000 0.907 101 V HN 0.576 nan 8.190 nan 0.000 0.434 102 H N 2.646 121.565 119.070 -0.251 0.000 2.319 102 H HA -0.008 4.548 4.556 0.001 0.000 0.299 102 H C -0.251 174.828 175.328 -0.415 0.000 1.092 102 H CA 2.835 58.682 56.048 -0.334 0.000 1.302 102 H CB -1.296 28.226 29.762 -0.400 0.000 1.373 102 H HN 0.367 nan 8.280 nan 0.000 0.497 103 P HA -0.183 nan 4.420 nan 0.000 0.216 103 P C 1.817 178.957 177.300 -0.267 0.000 1.153 103 P CA 1.629 64.398 63.100 -0.552 0.000 0.858 103 P CB -0.002 31.559 31.700 -0.231 0.000 0.789 104 V N -0.413 119.378 119.914 -0.205 0.000 2.358 104 V HA -0.227 3.894 4.120 0.001 0.000 0.246 104 V C 2.443 178.445 176.094 -0.153 0.000 1.047 104 V CA 1.800 64.017 62.300 -0.139 0.000 1.035 104 V CB -0.921 30.836 31.823 -0.109 0.000 0.658 104 V HN 0.062 nan 8.190 nan 0.000 0.452 105 R N -0.067 120.315 120.500 -0.197 0.000 2.092 105 R HA -0.067 4.273 4.340 0.001 0.000 0.231 105 R C 2.394 178.585 176.300 -0.183 0.000 1.119 105 R CA 1.340 57.341 56.100 -0.166 0.000 0.970 105 R CB -0.503 29.712 30.300 -0.142 0.000 0.864 105 R HN 0.537 nan 8.270 nan 0.000 0.440 106 A N 1.176 123.807 122.820 -0.315 0.000 1.898 106 A HA -0.069 4.251 4.320 0.001 0.000 0.216 106 A C 2.349 179.881 177.584 -0.085 0.000 1.181 106 A CA 1.540 53.444 52.037 -0.220 0.000 0.620 106 A CB -0.564 18.261 19.000 -0.292 0.000 0.819 106 A HN 0.376 nan 8.150 nan 0.000 0.442 107 A N -0.047 122.724 122.820 -0.081 0.000 1.902 107 A HA -0.153 4.167 4.320 0.001 0.000 0.217 107 A C 2.180 179.740 177.584 -0.040 0.000 1.181 107 A CA 2.133 54.141 52.037 -0.049 0.000 0.623 107 A CB -0.449 18.523 19.000 -0.047 0.000 0.818 107 A HN 0.474 nan 8.150 nan 0.000 0.443 108 R N 0.298 120.764 120.500 -0.057 0.000 2.081 108 R HA -0.037 4.303 4.340 0.001 0.000 0.235 108 R C 2.073 178.356 176.300 -0.029 0.000 1.131 108 R CA 2.013 58.085 56.100 -0.046 0.000 0.960 108 R CB -0.888 29.375 30.300 -0.060 0.000 0.856 108 R HN 0.376 nan 8.270 nan 0.000 0.436 109 A N -0.047 122.753 122.820 -0.033 0.000 2.019 109 A HA 0.050 4.370 4.320 0.001 0.000 0.219 109 A C 2.123 179.711 177.584 0.005 0.000 1.164 109 A CA 1.466 53.494 52.037 -0.015 0.000 0.644 109 A CB -0.707 18.284 19.000 -0.015 0.000 0.805 109 A HN 0.472 nan 8.150 nan 0.000 0.449 110 A N -2.049 120.776 122.820 0.010 0.000 2.238 110 A HA 0.423 4.743 4.320 0.001 0.000 0.208 110 A C 1.703 179.328 177.584 0.069 0.000 1.177 110 A CA 1.225 53.288 52.037 0.043 0.000 0.804 110 A CB -0.688 18.326 19.000 0.024 0.000 0.823 110 A HN 1.747 nan 8.150 nan 0.000 0.482 111 G N -2.129 106.693 108.800 0.037 0.000 2.201 111 G HA2 0.123 4.083 3.960 0.001 0.000 0.212 111 G HA3 0.123 4.083 3.960 0.001 0.000 0.212 111 G C 0.436 175.353 174.900 0.028 0.000 0.994 111 G CA -0.028 45.094 45.100 0.036 0.000 0.644 111 G HN 1.543 nan 8.290 nan 0.000 0.508 112 A N 0.431 123.266 122.820 0.025 0.000 2.484 112 A HA 0.606 4.927 4.320 0.001 0.000 0.268 112 A C 1.016 178.581 177.584 -0.032 0.000 1.114 112 A CA 0.993 53.033 52.037 0.005 0.000 0.780 112 A CB 0.184 19.185 19.000 0.001 0.000 1.061 112 A HN 0.501 nan 8.150 nan 0.000 0.505 113 Q N 1.674 121.444 119.800 -0.049 0.000 2.282 113 Q HA 0.327 4.668 4.340 0.001 0.000 0.206 113 Q C -0.570 175.357 176.000 -0.122 0.000 0.878 113 Q CA 0.473 56.231 55.803 -0.076 0.000 0.944 113 Q CB 0.428 29.126 28.738 -0.067 0.000 1.100 113 Q HN 0.810 nan 8.270 nan 0.000 0.509 114 I N 1.293 121.783 120.570 -0.134 0.000 2.499 114 I HA 0.346 4.517 4.170 0.001 0.000 0.288 114 I C -0.920 175.126 176.117 -0.118 0.000 1.048 114 I CA -0.712 60.470 61.300 -0.196 0.000 1.062 114 I CB 1.849 39.634 38.000 -0.360 0.000 1.238 114 I HN -0.040 nan 8.210 nan 0.000 0.426 115 M N 6.473 126.004 119.600 -0.114 0.000 2.243 115 M HA 0.420 4.900 4.480 0.001 0.000 0.324 115 M C -0.755 175.518 176.300 -0.046 0.000 1.031 115 M CA -0.794 54.463 55.300 -0.071 0.000 0.949 115 M CB 1.835 34.383 32.600 -0.087 0.000 1.615 115 M HN 0.136 nan 8.290 nan 0.000 0.430 116 V N 5.687 125.596 119.914 -0.008 0.000 2.311 116 V HA 0.404 4.525 4.120 0.001 0.000 0.275 116 V C -0.040 176.007 176.094 -0.079 0.000 1.022 116 V CA -0.474 61.828 62.300 0.003 0.000 0.830 116 V CB 0.946 32.804 31.823 0.059 0.000 1.012 116 V HN 0.677 nan 8.190 nan 0.000 0.452 117 L N 5.802 126.971 121.223 -0.089 0.000 2.262 117 L HA 0.544 4.884 4.340 0.001 0.000 0.288 117 L C 0.655 177.381 176.870 -0.241 0.000 1.035 117 L CA -0.165 54.591 54.840 -0.140 0.000 0.820 117 L CB 1.472 43.480 42.059 -0.084 0.000 1.204 117 L HN 0.722 nan 8.230 nan 0.000 0.424 118 T N 0.528 114.830 114.554 -0.420 0.000 2.945 118 T HA 0.634 4.984 4.350 0.001 0.000 0.286 118 T C -0.444 173.941 174.700 -0.525 0.000 1.025 118 T CA -0.765 60.895 62.100 -0.734 0.000 1.039 118 T CB 2.131 69.950 68.868 -1.749 0.000 1.068 118 T HN 0.806 nan 8.240 nan 0.000 0.497 119 N N -0.376 118.142 118.700 -0.303 0.000 3.046 119 N HA 0.502 5.243 4.740 0.001 0.000 0.243 119 N C -1.463 174.299 175.510 0.419 0.000 1.452 119 N CA -1.324 51.771 53.050 0.076 0.000 0.882 119 N CB 1.498 40.032 38.487 0.077 0.000 1.425 119 N HN 0.916 nan 8.380 nan 0.000 0.517 120 A N -0.070 123.008 122.820 0.430 0.000 2.295 120 A HA 0.912 5.232 4.320 0.001 0.000 0.318 120 A C -0.496 177.292 177.584 0.339 0.000 1.134 120 A CA -0.109 52.160 52.037 0.388 0.000 0.827 120 A CB 1.000 20.200 19.000 0.332 0.000 1.136 120 A HN 1.058 nan 8.150 nan 0.000 0.493 121 A N 0.211 123.192 122.820 0.268 0.000 2.604 121 A HA 0.737 5.058 4.320 0.001 0.000 0.295 121 A C -0.034 177.631 177.584 0.136 0.000 1.067 121 A CA -0.033 52.145 52.037 0.236 0.000 0.683 121 A CB 0.855 20.041 19.000 0.311 0.000 1.281 121 A HN 1.968 nan 8.150 nan 0.000 0.407 122 G N -0.116 108.736 108.800 0.086 0.000 2.395 122 G HA2 0.551 4.512 3.960 0.001 0.000 0.283 122 G HA3 0.551 4.512 3.960 0.001 0.000 0.283 122 G C 0.299 175.218 174.900 0.031 0.000 1.178 122 G CA 0.203 45.324 45.100 0.035 0.000 0.837 122 G HN 1.331 nan 8.290 nan 0.000 0.518 123 G N 0.238 109.050 108.800 0.020 0.000 2.338 123 G HA2 0.445 4.405 3.960 0.001 0.000 0.298 123 G HA3 0.445 4.405 3.960 0.001 0.000 0.298 123 G C 0.382 175.286 174.900 0.007 0.000 1.140 123 G CA -0.446 44.666 45.100 0.020 0.000 0.860 123 G HN 0.412 nan 8.290 nan 0.000 0.470 124 L N 1.469 122.697 121.223 0.008 0.000 2.467 124 L HA 0.338 4.678 4.340 0.001 0.000 0.213 124 L C 1.844 178.717 176.870 0.004 0.000 1.053 124 L CA 0.260 55.102 54.840 0.002 0.000 0.847 124 L CB -0.166 41.891 42.059 -0.003 0.000 1.075 124 L HN 0.463 nan 8.230 nan 0.000 0.479 125 R N 0.565 121.070 120.500 0.009 0.000 2.491 125 R HA 0.203 4.544 4.340 0.001 0.000 0.283 125 R C 1.250 177.554 176.300 0.007 0.000 1.072 125 R CA 0.497 56.602 56.100 0.009 0.000 1.048 125 R CB 1.143 31.450 30.300 0.012 0.000 0.983 125 R HN 0.219 nan 8.270 nan 0.000 0.450 126 A N 3.515 126.338 122.820 0.005 0.000 2.032 126 A HA -0.209 4.111 4.320 0.001 0.000 0.221 126 A C 1.170 178.756 177.584 0.004 0.000 1.165 126 A CA 1.916 53.955 52.037 0.003 0.000 0.645 126 A CB -0.335 18.666 19.000 0.002 0.000 0.807 126 A HN 0.909 nan 8.150 nan 0.000 0.453 127 D N -0.876 119.527 120.400 0.006 0.000 2.339 127 D HA 0.135 4.776 4.640 0.001 0.000 0.217 127 D C 0.299 176.604 176.300 0.008 0.000 1.050 127 D CA -0.040 53.964 54.000 0.006 0.000 0.856 127 D CB -0.458 40.346 40.800 0.007 0.000 0.922 127 D HN 0.402 nan 8.370 nan 0.000 0.518 128 L N 0.793 122.022 121.223 0.010 0.000 2.292 128 L HA 0.349 4.689 4.340 0.001 0.000 0.284 128 L C 0.381 177.256 176.870 0.007 0.000 1.065 128 L CA -0.498 54.349 54.840 0.013 0.000 0.806 128 L CB 1.237 43.308 42.059 0.020 0.000 1.175 128 L HN -0.122 nan 8.230 nan 0.000 0.431 129 Q N 1.583 121.385 119.800 0.005 0.000 2.297 129 Q HA 0.444 4.784 4.340 0.001 0.000 0.268 129 Q C -0.798 175.199 176.000 -0.006 0.000 1.045 129 Q CA -1.010 54.791 55.803 -0.003 0.000 0.861 129 Q CB 2.958 31.693 28.738 -0.006 0.000 1.344 129 Q HN 0.341 nan 8.270 nan 0.000 0.452 130 V N 1.434 121.340 119.914 -0.013 0.000 2.540 130 V HA 0.170 4.290 4.120 0.001 0.000 0.297 130 V C 1.201 177.278 176.094 -0.029 0.000 1.024 130 V CA 1.900 64.188 62.300 -0.019 0.000 1.105 130 V CB 0.275 32.083 31.823 -0.026 0.000 0.938 130 V HN 1.133 nan 8.190 nan 0.000 0.482 131 G N 3.527 112.304 108.800 -0.038 0.000 2.194 131 G HA2 -0.234 3.727 3.960 0.001 0.000 0.236 131 G HA3 -0.234 3.727 3.960 0.001 0.000 0.236 131 G C 0.257 175.123 174.900 -0.057 0.000 0.987 131 G CA 0.280 45.343 45.100 -0.062 0.000 0.635 131 G HN 0.746 nan 8.290 nan 0.000 0.520 132 Q N 1.804 121.588 119.800 -0.026 0.000 2.267 132 Q HA 0.504 4.844 4.340 0.001 0.000 0.255 132 Q C -2.342 173.667 176.000 0.016 0.000 0.923 132 Q CA -1.992 53.807 55.803 -0.008 0.000 0.925 132 Q CB 1.724 30.466 28.738 0.006 0.000 1.195 132 Q HN 0.298 nan 8.270 nan 0.000 0.417 133 P HA 0.137 nan 4.420 nan 0.000 0.285 133 P C -1.160 176.195 177.300 0.092 0.000 1.259 133 P CA -0.270 62.881 63.100 0.085 0.000 0.794 133 P CB 1.322 33.073 31.700 0.086 0.000 0.940 134 V N 4.515 124.500 119.914 0.118 0.000 2.577 134 V HA 0.268 4.388 4.120 0.001 0.000 0.303 134 V C 0.490 176.631 176.094 0.077 0.000 1.042 134 V CA -0.835 61.517 62.300 0.085 0.000 0.872 134 V CB 1.837 33.707 31.823 0.078 0.000 0.998 134 V HN 0.413 nan 8.190 nan 0.000 0.423 135 L N 4.998 126.254 121.223 0.054 0.000 2.416 135 L HA 0.418 4.758 4.340 0.001 0.000 0.272 135 L C -0.092 176.763 176.870 -0.025 0.000 1.161 135 L CA -0.107 54.752 54.840 0.033 0.000 0.845 135 L CB 0.715 42.800 42.059 0.043 0.000 1.119 135 L HN 0.482 nan 8.230 nan 0.000 0.464 136 I N 2.313 122.822 120.570 -0.102 0.000 2.337 136 I HA 0.001 4.171 4.170 0.001 0.000 0.291 136 I C 1.253 177.167 176.117 -0.338 0.000 1.046 136 I CA 0.083 61.209 61.300 -0.289 0.000 1.324 136 I CB 1.383 39.038 38.000 -0.575 0.000 1.409 136 I HN 0.794 nan 8.210 nan 0.000 0.494 137 S N 3.125 118.697 115.700 -0.212 0.000 2.458 137 S HA 0.082 4.552 4.470 0.001 0.000 0.223 137 S C 0.406 174.938 174.600 -0.114 0.000 1.019 137 S CA 0.174 58.311 58.200 -0.105 0.000 0.937 137 S CB 0.214 63.392 63.200 -0.037 0.000 0.788 137 S HN 0.738 nan 8.310 nan 0.000 0.511 138 D N -0.470 119.789 120.400 -0.234 0.000 2.764 138 D HA 0.278 4.919 4.640 0.001 0.000 0.293 138 D C -1.517 174.740 176.300 -0.071 0.000 1.287 138 D CA -0.522 53.416 54.000 -0.103 0.000 0.768 138 D CB 1.121 41.922 40.800 0.001 0.000 1.288 138 D HN 0.498 nan 8.370 nan 0.000 0.426 139 H N -0.865 118.272 119.070 0.112 0.000 2.949 139 H HA 0.729 5.285 4.556 0.001 0.000 0.356 139 H C -1.053 174.346 175.328 0.119 0.000 1.212 139 H CA -1.066 55.069 56.048 0.145 0.000 1.136 139 H CB 1.479 31.413 29.762 0.286 0.000 1.869 139 H HN 0.197 nan 8.280 nan 0.000 0.556 140 L N 2.475 123.890 121.223 0.321 0.000 2.342 140 L HA 0.195 4.535 4.340 0.001 0.000 0.276 140 L C -0.218 176.677 176.870 0.043 0.000 0.997 140 L CA -0.865 54.082 54.840 0.177 0.000 0.838 140 L CB 1.474 43.576 42.059 0.071 0.000 1.224 140 L HN 0.594 nan 8.230 nan 0.000 0.416 141 N N 4.803 123.522 118.700 0.032 0.000 2.439 141 N HA 0.222 4.963 4.740 0.001 0.000 0.243 141 N C -0.194 175.302 175.510 -0.023 0.000 1.088 141 N CA -0.073 52.916 53.050 -0.101 0.000 0.940 141 N CB 0.738 39.181 38.487 -0.073 0.000 1.180 141 N HN 0.609 nan 8.380 nan 0.000 0.505 142 L N 2.808 124.006 121.223 -0.042 0.000 2.984 142 L HA 0.164 4.504 4.340 0.001 0.000 0.246 142 L C 1.503 178.376 176.870 0.006 0.000 1.268 142 L CA -0.052 54.783 54.840 -0.008 0.000 1.054 142 L CB -0.004 42.044 42.059 -0.017 0.000 1.393 142 L HN 0.539 nan 8.230 nan 0.000 0.532 143 T N -3.999 110.566 114.554 0.018 0.000 3.044 143 T HA 0.232 4.582 4.350 0.001 0.000 0.250 143 T C 1.316 176.071 174.700 0.092 0.000 1.081 143 T CA 0.491 62.631 62.100 0.067 0.000 1.040 143 T CB 0.457 69.400 68.868 0.124 0.000 0.962 143 T HN 0.287 nan 8.240 nan 0.000 0.506 144 A N 0.770 123.640 122.820 0.083 0.000 2.887 144 A HA -0.180 4.140 4.320 0.001 0.000 0.257 144 A C 0.486 178.122 177.584 0.086 0.000 1.372 144 A CA 1.255 53.336 52.037 0.075 0.000 0.879 144 A CB -2.284 16.749 19.000 0.056 0.000 1.082 144 A HN 0.726 nan 8.150 nan 0.000 0.703 145 R N -1.255 119.329 120.500 0.141 0.000 2.905 145 R HA 0.854 5.194 4.340 0.001 0.000 0.260 145 R C -0.316 176.076 176.300 0.153 0.000 1.086 145 R CA 0.050 56.214 56.100 0.106 0.000 0.978 145 R CB 1.844 32.172 30.300 0.046 0.000 1.215 145 R HN 0.636 nan 8.270 nan 0.000 0.480 146 S N -0.089 115.602 115.700 -0.015 0.000 2.537 146 S HA 0.397 4.867 4.470 0.001 0.000 0.270 146 S C -2.330 172.176 174.600 -0.158 0.000 1.142 146 S CA -1.300 56.897 58.200 -0.005 0.000 0.870 146 S CB 1.819 65.044 63.200 0.042 0.000 1.112 146 S HN 0.531 nan 8.310 nan 0.000 0.466 147 P HA 0.229 nan 4.420 nan 0.000 0.245 147 P C -0.031 177.206 177.300 -0.105 0.000 1.206 147 P CA 0.114 63.119 63.100 -0.159 0.000 0.781 147 P CB 0.112 31.747 31.700 -0.108 0.000 0.994 148 L N 0.437 121.616 121.223 -0.073 0.000 2.416 148 L HA 0.386 4.726 4.340 0.001 0.000 0.262 148 L C 1.009 177.823 176.870 -0.094 0.000 1.093 148 L CA -1.062 53.728 54.840 -0.083 0.000 0.801 148 L CB 1.335 43.352 42.059 -0.071 0.000 1.191 148 L HN -0.213 nan 8.230 nan 0.000 0.459 149 V N -1.971 117.871 119.914 -0.120 0.000 3.240 149 V HA 0.735 4.856 4.120 0.001 0.000 0.306 149 V C 0.487 176.475 176.094 -0.177 0.000 1.227 149 V CA -0.802 61.426 62.300 -0.119 0.000 1.047 149 V CB 0.913 32.673 31.823 -0.105 0.000 1.203 149 V HN 0.774 nan 8.190 nan 0.000 0.471 150 G N -0.332 108.379 108.800 -0.149 0.000 2.224 150 G HA2 0.438 4.398 3.960 0.001 0.000 0.239 150 G HA3 0.438 4.398 3.960 0.001 0.000 0.239 150 G C 1.176 175.873 174.900 -0.338 0.000 1.240 150 G CA 0.584 45.568 45.100 -0.193 0.000 0.896 150 G HN 2.421 nan 8.290 nan 0.000 0.496 151 G N 1.521 109.915 108.800 -0.677 0.000 2.225 151 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 151 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 151 G C 0.471 174.829 174.900 -0.903 0.000 0.988 151 G CA 0.454 45.073 45.100 -0.802 0.000 0.625 151 G HN 0.762 nan 8.290 nan 0.000 0.527 152 E N 0.734 120.484 120.200 -0.750 0.000 2.122 152 E HA 0.361 4.711 4.350 0.001 0.000 0.288 152 E C -0.593 175.785 176.600 -0.369 0.000 1.260 152 E CA -0.563 55.583 56.400 -0.423 0.000 1.344 152 E CB -0.214 29.343 29.700 -0.239 0.000 1.337 152 E HN 0.354 nan 8.360 nan 0.000 0.484 153 F N 1.273 121.219 119.950 -0.007 0.000 2.567 153 F HA 0.101 4.628 4.527 0.000 0.000 0.352 153 F C 0.345 176.142 175.800 -0.006 0.000 1.229 153 F CA -0.676 57.322 58.000 -0.003 0.000 1.228 153 F CB -0.075 38.923 39.000 -0.003 0.000 1.568 153 F HN -0.054 nan 8.300 nan 0.000 0.634 154 V N 1.627 121.610 119.914 0.115 0.000 2.498 154 V HA 0.079 4.199 4.120 0.001 0.000 0.279 154 V C 0.135 176.266 176.094 0.062 0.000 1.048 154 V CA -0.918 61.419 62.300 0.062 0.000 0.967 154 V CB 1.446 33.280 31.823 0.018 0.000 0.988 154 V HN 0.495 nan 8.190 nan 0.000 0.473 155 D N 3.574 123.997 120.400 0.039 0.000 2.348 155 D HA 0.263 4.903 4.640 0.001 0.000 0.253 155 D C 0.452 176.752 176.300 0.000 0.000 1.161 155 D CA -0.127 53.888 54.000 0.023 0.000 0.876 155 D CB 0.818 41.626 40.800 0.013 0.000 1.160 155 D HN 0.490 nan 8.370 nan 0.000 0.459 156 L N 3.349 124.571 121.223 -0.001 0.000 2.872 156 L HA 0.192 4.532 4.340 0.001 0.000 0.245 156 L C 0.355 177.200 176.870 -0.041 0.000 1.211 156 L CA -0.253 54.568 54.840 -0.033 0.000 1.013 156 L CB 0.145 42.190 42.059 -0.023 0.000 1.326 156 L HN 0.420 nan 8.230 nan 0.000 0.525 157 T N 0.221 114.761 114.554 -0.023 0.000 2.901 157 T HA 0.033 4.383 4.350 0.001 0.000 0.301 157 T C 0.343 175.027 174.700 -0.026 0.000 1.012 157 T CA -0.050 62.041 62.100 -0.016 0.000 1.135 157 T CB 0.593 69.456 68.868 -0.008 0.000 0.936 157 T HN 0.237 nan 8.240 nan 0.000 0.539 158 D N 1.009 121.402 120.400 -0.011 0.000 2.708 158 D HA -0.211 4.429 4.640 0.001 0.000 0.236 158 D C 1.211 177.483 176.300 -0.046 0.000 1.146 158 D CA 0.816 54.812 54.000 -0.007 0.000 0.662 158 D CB -1.103 39.690 40.800 -0.013 0.000 1.059 158 D HN 0.705 nan 8.370 nan 0.000 0.428 159 A N -0.865 121.906 122.820 -0.082 0.000 1.978 159 A HA -0.164 4.156 4.320 0.001 0.000 0.220 159 A C 0.781 178.131 177.584 -0.389 0.000 1.170 159 A CA 1.083 52.972 52.037 -0.247 0.000 0.636 159 A CB -0.145 18.645 19.000 -0.350 0.000 0.810 159 A HN 0.352 nan 8.150 nan 0.000 0.448 160 Y N 0.372 120.623 120.300 -0.082 0.000 2.593 160 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 160 Y C 0.894 176.763 175.900 -0.052 0.000 0.986 160 Y CA -0.678 57.385 58.100 -0.061 0.000 1.262 160 Y CB 0.684 39.116 38.460 -0.048 0.000 1.098 160 Y HN 0.121 nan 8.280 nan 0.000 0.506 161 S N 4.848 120.549 115.700 0.002 0.000 3.074 161 S HA -0.083 4.388 4.470 0.001 0.000 0.359 161 S C -1.458 173.153 174.600 0.019 0.000 1.207 161 S CA -0.727 57.463 58.200 -0.016 0.000 1.061 161 S CB 0.475 63.632 63.200 -0.072 0.000 0.769 161 S HN 0.455 nan 8.310 nan 0.000 0.512 162 P HA -0.081 nan 4.420 nan 0.000 0.218 162 P C 1.730 179.044 177.300 0.023 0.000 1.149 162 P CA 0.464 63.581 63.100 0.027 0.000 0.817 162 P CB 0.110 31.822 31.700 0.020 0.000 0.785 163 R N 0.115 120.619 120.500 0.006 0.000 2.081 163 R HA -0.065 4.275 4.340 0.001 0.000 0.235 163 R C 2.023 178.335 176.300 0.019 0.000 1.131 163 R CA 1.371 57.474 56.100 0.005 0.000 0.960 163 R CB -1.107 29.182 30.300 -0.019 0.000 0.856 163 R HN 0.245 nan 8.270 nan 0.000 0.436 164 L N -0.204 121.016 121.223 -0.005 0.000 2.156 164 L HA -0.075 4.265 4.340 0.001 0.000 0.208 164 L C 2.603 179.542 176.870 0.115 0.000 1.095 164 L CA 1.041 55.898 54.840 0.029 0.000 0.770 164 L CB -0.292 41.717 42.059 -0.084 0.000 0.914 164 L HN 0.114 nan 8.230 nan 0.000 0.439 165 R N -0.069 120.479 120.500 0.081 0.000 2.115 165 R HA -0.162 4.178 4.340 0.001 0.000 0.230 165 R C 2.213 178.560 176.300 0.079 0.000 1.111 165 R CA 1.080 57.230 56.100 0.085 0.000 0.976 165 R CB -0.128 30.212 30.300 0.066 0.000 0.870 165 R HN 0.344 nan 8.270 nan 0.000 0.445 166 E N 0.876 121.117 120.200 0.069 0.000 2.051 166 E HA -0.180 4.170 4.350 0.001 0.000 0.192 166 E C 1.818 178.465 176.600 0.078 0.000 0.991 166 E CA 0.987 57.424 56.400 0.061 0.000 0.799 166 E CB 0.033 29.763 29.700 0.049 0.000 0.748 166 E HN 0.269 nan 8.360 nan 0.000 0.449 167 L N 0.402 121.691 121.223 0.110 0.000 2.083 167 L HA -0.179 4.161 4.340 0.001 0.000 0.209 167 L C 2.688 179.628 176.870 0.117 0.000 1.083 167 L CA 1.026 55.949 54.840 0.138 0.000 0.752 167 L CB -0.525 41.682 42.059 0.246 0.000 0.899 167 L HN 0.222 nan 8.230 nan 0.000 0.433 168 A N 0.113 123.013 122.820 0.133 0.000 1.908 168 A HA -0.211 4.109 4.320 0.001 0.000 0.218 168 A C 2.361 179.984 177.584 0.065 0.000 1.181 168 A CA 1.490 53.586 52.037 0.098 0.000 0.627 168 A CB -0.481 18.587 19.000 0.114 0.000 0.818 168 A HN 0.331 nan 8.150 nan 0.000 0.445 169 R N -0.561 119.977 120.500 0.062 0.000 2.235 169 R HA -0.060 4.280 4.340 0.001 0.000 0.213 169 R C 2.095 178.418 176.300 0.038 0.000 1.059 169 R CA 1.054 57.181 56.100 0.046 0.000 0.997 169 R CB -0.163 30.162 30.300 0.043 0.000 0.884 169 R HN 0.697 nan 8.270 nan 0.000 0.462 170 Q N -0.679 119.146 119.800 0.042 0.000 2.297 170 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 170 Q C 1.944 177.959 176.000 0.024 0.000 0.962 170 Q CA 1.147 56.970 55.803 0.034 0.000 0.879 170 Q CB 0.169 28.931 28.738 0.040 0.000 0.947 170 Q HN 0.135 nan 8.270 nan 0.000 0.462 171 S N 0.298 116.012 115.700 0.023 0.000 2.371 171 S HA -0.073 4.397 4.470 0.001 0.000 0.221 171 S C 0.405 175.015 174.600 0.015 0.000 1.036 171 S CA 0.579 58.786 58.200 0.012 0.000 0.965 171 S CB 0.340 63.542 63.200 0.003 0.000 0.845 171 S HN 0.211 nan 8.310 nan 0.000 0.475 172 D N 0.084 120.498 120.400 0.023 0.000 2.358 172 D HA 0.393 5.033 4.640 0.001 0.000 0.253 172 D C -2.444 173.871 176.300 0.025 0.000 1.288 172 D CA -1.964 52.049 54.000 0.022 0.000 0.950 172 D CB 1.744 42.559 40.800 0.025 0.000 1.197 172 D HN 0.006 nan 8.370 nan 0.000 0.550 173 P HA -0.080 nan 4.420 nan 0.000 0.221 173 P C 0.869 178.182 177.300 0.021 0.000 1.145 173 P CA 1.014 64.126 63.100 0.021 0.000 0.795 173 P CB 0.329 32.039 31.700 0.017 0.000 0.775 174 Q N -1.151 118.660 119.800 0.019 0.000 2.365 174 Q HA 0.105 4.445 4.340 0.001 0.000 0.203 174 Q C 0.252 176.265 176.000 0.022 0.000 0.929 174 Q CA -0.181 55.633 55.803 0.018 0.000 0.948 174 Q CB -0.198 28.548 28.738 0.013 0.000 1.043 174 Q HN 0.338 nan 8.270 nan 0.000 0.505 175 L N 1.406 122.646 121.223 0.028 0.000 2.513 175 L HA 0.092 4.432 4.340 0.001 0.000 0.272 175 L C 0.311 177.200 176.870 0.032 0.000 1.187 175 L CA -0.501 54.360 54.840 0.035 0.000 0.895 175 L CB 0.359 42.445 42.059 0.045 0.000 1.147 175 L HN 0.093 nan 8.230 nan 0.000 0.483 176 A N 4.694 127.533 122.820 0.032 0.000 2.264 176 A HA 0.627 4.947 4.320 0.001 0.000 0.304 176 A C -0.300 177.302 177.584 0.030 0.000 1.100 176 A CA -0.543 51.511 52.037 0.028 0.000 0.839 176 A CB 0.778 19.793 19.000 0.026 0.000 1.121 176 A HN 0.763 nan 8.150 nan 0.000 0.496 177 E N -0.947 119.267 120.200 0.023 0.000 2.320 177 E HA 0.658 5.008 4.350 0.001 0.000 0.264 177 E C -0.277 176.331 176.600 0.012 0.000 0.923 177 E CA -0.801 55.608 56.400 0.015 0.000 0.796 177 E CB 2.379 32.085 29.700 0.010 0.000 1.262 177 E HN 0.933 nan 8.360 nan 0.000 0.428 178 G N -0.160 108.641 108.800 0.001 0.000 2.601 178 G HA2 0.384 4.345 3.960 0.001 0.000 0.291 178 G HA3 0.384 4.345 3.960 0.001 0.000 0.291 178 G C -1.448 173.450 174.900 -0.002 0.000 1.456 178 G CA -0.606 44.500 45.100 0.010 0.000 0.804 178 G HN 0.283 nan 8.290 nan 0.000 0.499 179 V N 1.040 120.964 119.914 0.016 0.000 2.461 179 V HA 0.356 4.477 4.120 0.001 0.000 0.275 179 V C -0.532 175.613 176.094 0.085 0.000 1.047 179 V CA -0.476 61.842 62.300 0.029 0.000 0.955 179 V CB 1.025 32.866 31.823 0.031 0.000 0.988 179 V HN 0.660 nan 8.190 nan 0.000 0.471 180 Y N 4.540 124.814 120.300 -0.042 0.000 2.326 180 Y HA 0.642 5.193 4.550 0.000 0.000 0.337 180 Y C 0.308 176.223 175.900 0.025 0.000 1.023 180 Y CA -0.684 57.410 58.100 -0.010 0.000 1.143 180 Y CB 1.005 39.445 38.460 -0.034 0.000 1.183 180 Y HN 0.696 nan 8.280 nan 0.000 0.485 181 A N 4.879 127.457 122.820 -0.402 0.000 2.252 181 A HA 0.593 4.913 4.320 0.001 0.000 0.309 181 A C 0.209 177.444 177.584 -0.581 0.000 1.285 181 A CA -0.132 51.712 52.037 -0.322 0.000 0.900 181 A CB -0.151 18.730 19.000 -0.198 0.000 1.157 181 A HN 1.052 nan 8.150 nan 0.000 0.536 182 G N 2.112 110.726 108.800 -0.311 0.000 2.329 182 G HA2 0.523 4.483 3.960 0.001 0.000 0.309 182 G HA3 0.523 4.483 3.960 0.001 0.000 0.309 182 G C -0.659 174.158 174.900 -0.139 0.000 1.110 182 G CA -0.145 44.833 45.100 -0.204 0.000 0.923 182 G HN 0.494 nan 8.290 nan 0.000 0.430 183 L N 3.338 124.496 121.223 -0.107 0.000 2.313 183 L HA 0.517 4.857 4.340 0.001 0.000 0.268 183 L C -1.315 175.549 176.870 -0.011 0.000 1.010 183 L CA -2.041 52.762 54.840 -0.062 0.000 0.814 183 L CB 2.276 44.285 42.059 -0.083 0.000 1.304 183 L HN 0.252 nan 8.230 nan 0.000 0.441 184 P HA 0.057 nan 4.420 nan 0.000 0.215 184 P C 0.224 177.555 177.300 0.052 0.000 1.157 184 P CA 1.224 64.355 63.100 0.052 0.000 0.863 184 P CB 0.091 31.823 31.700 0.053 0.000 0.787 185 G N -0.647 108.065 108.800 -0.146 0.000 2.693 185 G HA2 -0.162 3.799 3.960 0.001 0.000 0.226 185 G HA3 -0.162 3.799 3.960 0.001 0.000 0.226 185 G C -1.970 172.774 174.900 -0.260 0.000 1.354 185 G CA 0.010 44.911 45.100 -0.332 0.000 0.873 185 G HN 0.144 nan 8.290 nan 0.000 0.562 186 P HA 0.095 nan 4.420 nan 0.000 0.255 186 P C 0.603 177.508 177.300 -0.657 0.000 1.248 186 P CA 0.807 63.452 63.100 -0.759 0.000 0.807 186 P CB -0.160 30.970 31.700 -0.950 0.000 1.150 187 H N -0.737 118.122 119.070 -0.352 0.000 2.707 187 H HA 0.121 4.677 4.556 0.001 0.000 0.359 187 H C -0.420 174.747 175.328 -0.268 0.000 1.113 187 H CA -0.416 55.450 56.048 -0.304 0.000 1.422 187 H CB -0.107 29.570 29.762 -0.143 0.000 1.443 187 H HN 0.017 nan 8.280 nan 0.000 0.591 188 Y N 0.794 121.089 120.300 -0.009 0.000 2.281 188 Y HA 0.051 4.602 4.550 0.001 0.000 0.337 188 Y C 0.803 176.739 175.900 0.060 0.000 1.304 188 Y CA -0.580 57.502 58.100 -0.030 0.000 1.465 188 Y CB 0.614 39.070 38.460 -0.006 0.000 1.350 188 Y HN 0.627 nan 8.280 nan 0.000 0.575 189 E N 0.084 120.411 120.200 0.211 0.000 2.349 189 E HA 0.176 4.526 4.350 0.001 0.000 0.265 189 E C -0.239 176.432 176.600 0.120 0.000 1.064 189 E CA -0.507 55.980 56.400 0.146 0.000 0.886 189 E CB 0.481 30.227 29.700 0.076 0.000 1.036 189 E HN 0.506 nan 8.360 nan 0.000 0.413 190 T N -0.885 113.726 114.554 0.095 0.000 2.882 190 T HA 0.210 4.560 4.350 0.001 0.000 0.287 190 T C -1.859 172.863 174.700 0.038 0.000 1.014 190 T CA -1.753 60.382 62.100 0.058 0.000 1.049 190 T CB 1.069 69.961 68.868 0.040 0.000 1.001 190 T HN 0.098 nan 8.240 nan 0.000 0.525 191 P HA -0.079 nan 4.420 nan 0.000 0.216 191 P C 1.650 178.958 177.300 0.013 0.000 1.150 191 P CA 1.565 64.674 63.100 0.014 0.000 0.843 191 P CB -0.259 31.447 31.700 0.009 0.000 0.787 192 A N -0.232 122.597 122.820 0.015 0.000 1.933 192 A HA -0.232 4.088 4.320 0.001 0.000 0.218 192 A C 2.105 179.698 177.584 0.015 0.000 1.175 192 A CA 1.659 53.703 52.037 0.012 0.000 0.628 192 A CB -1.127 17.880 19.000 0.011 0.000 0.814 192 A HN 0.196 nan 8.150 nan 0.000 0.444 193 E N -0.386 119.827 120.200 0.023 0.000 2.106 193 E HA -0.122 4.228 4.350 0.001 0.000 0.192 193 E C 1.782 178.392 176.600 0.016 0.000 0.984 193 E CA 0.879 57.294 56.400 0.025 0.000 0.806 193 E CB -0.152 29.574 29.700 0.043 0.000 0.750 193 E HN 0.513 nan 8.360 nan 0.000 0.458 194 I N 1.021 121.600 120.570 0.015 0.000 2.252 194 I HA -0.217 3.954 4.170 0.001 0.000 0.245 194 I C 2.237 178.356 176.117 0.003 0.000 1.102 194 I CA 1.342 62.646 61.300 0.006 0.000 1.385 194 I CB -0.827 37.175 38.000 0.005 0.000 1.064 194 I HN 0.101 nan 8.210 nan 0.000 0.414 195 R N 0.051 120.554 120.500 0.005 0.000 2.096 195 R HA -0.177 4.164 4.340 0.001 0.000 0.235 195 R C 2.290 178.593 176.300 0.004 0.000 1.127 195 R CA 1.410 57.513 56.100 0.004 0.000 0.968 195 R CB -0.360 29.942 30.300 0.005 0.000 0.861 195 R HN 0.364 nan 8.270 nan 0.000 0.440 196 M N 0.909 120.513 119.600 0.006 0.000 2.086 196 M HA -0.181 4.299 4.480 0.001 0.000 0.261 196 M C 1.928 178.230 176.300 0.004 0.000 1.067 196 M CA 1.733 57.037 55.300 0.007 0.000 1.116 196 M CB -0.071 32.535 32.600 0.009 0.000 1.348 196 M HN 0.121 nan 8.290 nan 0.000 0.407 197 L N 0.009 121.232 121.223 -0.000 0.000 2.079 197 L HA -0.248 4.092 4.340 0.001 0.000 0.210 197 L C 2.555 179.422 176.870 -0.005 0.000 1.081 197 L CA 1.532 56.367 54.840 -0.007 0.000 0.752 197 L CB -0.836 41.211 42.059 -0.020 0.000 0.896 197 L HN 0.482 nan 8.230 nan 0.000 0.433 198 Q N -0.695 119.104 119.800 -0.002 0.000 2.084 198 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 198 Q C 2.183 178.185 176.000 0.004 0.000 0.978 198 Q CA 2.018 57.821 55.803 0.001 0.000 0.844 198 Q CB -0.183 28.555 28.738 0.001 0.000 0.898 198 Q HN 0.443 nan 8.270 nan 0.000 0.426 199 T N 1.274 115.831 114.554 0.005 0.000 2.833 199 T HA -0.073 4.277 4.350 0.001 0.000 0.269 199 T C 1.585 176.290 174.700 0.008 0.000 1.054 199 T CA 0.811 62.915 62.100 0.007 0.000 1.135 199 T CB -0.054 68.818 68.868 0.007 0.000 0.869 199 T HN 0.203 nan 8.240 nan 0.000 0.466 200 L N 0.149 121.377 121.223 0.008 0.000 2.552 200 L HA 0.231 4.571 4.340 0.001 0.000 0.227 200 L C 1.934 178.813 176.870 0.014 0.000 1.146 200 L CA 0.491 55.338 54.840 0.012 0.000 0.858 200 L CB -0.388 41.678 42.059 0.011 0.000 0.969 200 L HN 0.493 nan 8.230 nan 0.000 0.451 201 G N -0.141 108.665 108.800 0.011 0.000 2.159 201 G HA2 -0.203 3.757 3.960 0.001 0.000 0.227 201 G HA3 -0.203 3.757 3.960 0.001 0.000 0.227 201 G C 0.288 175.195 174.900 0.012 0.000 0.986 201 G CA -0.123 44.985 45.100 0.013 0.000 0.651 201 G HN 0.454 nan 8.290 nan 0.000 0.523 202 A N 0.022 122.845 122.820 0.005 0.000 2.363 202 A HA 0.637 4.957 4.320 0.001 0.000 0.270 202 A C 0.905 178.489 177.584 -0.000 0.000 1.121 202 A CA 0.524 52.559 52.037 -0.003 0.000 0.800 202 A CB 0.470 19.453 19.000 -0.028 0.000 1.052 202 A HN 0.157 nan 8.150 nan 0.000 0.493 203 D N 0.926 121.332 120.400 0.009 0.000 2.423 203 D HA 0.221 4.862 4.640 0.001 0.000 0.212 203 D C -0.073 176.240 176.300 0.022 0.000 1.060 203 D CA 0.829 54.839 54.000 0.016 0.000 0.872 203 D CB 0.374 41.189 40.800 0.025 0.000 1.012 203 D HN 0.481 nan 8.370 nan 0.000 0.503 204 L N 0.366 121.601 121.223 0.019 0.000 2.393 204 L HA 0.546 4.886 4.340 0.001 0.000 0.260 204 L C -0.942 175.864 176.870 -0.108 0.000 1.002 204 L CA -0.978 53.879 54.840 0.028 0.000 0.818 204 L CB 3.403 45.558 42.059 0.160 0.000 1.369 204 L HN -0.337 nan 8.230 nan 0.000 0.412 205 V N 0.774 120.614 119.914 -0.122 0.000 2.638 205 V HA 0.984 5.105 4.120 0.001 0.000 0.306 205 V C -0.373 175.594 176.094 -0.213 0.000 1.052 205 V CA 0.242 62.395 62.300 -0.246 0.000 0.885 205 V CB 1.727 33.483 31.823 -0.112 0.000 0.999 205 V HN 0.872 nan 8.190 nan 0.000 0.424 206 G N 4.606 113.160 108.800 -0.409 0.000 2.749 206 G HA2 0.557 4.517 3.960 0.001 0.000 0.300 206 G HA3 0.557 4.517 3.960 0.001 0.000 0.300 206 G C -0.799 174.114 174.900 0.022 0.000 1.352 206 G CA -0.612 44.465 45.100 -0.039 0.000 0.789 206 G HN 0.662 nan 8.290 nan 0.000 0.509 207 M N 1.280 121.014 119.600 0.223 0.000 2.809 207 M HA 0.341 4.822 4.480 0.001 0.000 0.388 207 M C 0.299 176.780 176.300 0.301 0.000 1.248 207 M CA -0.333 55.100 55.300 0.223 0.000 0.885 207 M CB 0.902 33.659 32.600 0.261 0.000 1.386 207 M HN 0.623 nan 8.290 nan 0.000 0.509 208 S N -2.642 113.259 115.700 0.335 0.000 3.211 208 S HA 0.599 5.069 4.470 0.001 0.000 0.320 208 S C 0.589 175.293 174.600 0.174 0.000 1.225 208 S CA 0.295 58.638 58.200 0.237 0.000 1.044 208 S CB 1.427 64.784 63.200 0.262 0.000 1.410 208 S HN 0.222 nan 8.310 nan 0.000 0.640 209 T N 0.398 114.982 114.554 0.050 0.000 12.001 209 T HA -0.309 4.042 4.350 0.001 0.000 0.418 209 T C 1.671 176.368 174.700 -0.004 0.000 1.451 209 T CA 3.262 65.345 62.100 -0.028 0.000 2.406 209 T CB -2.756 65.974 68.868 -0.229 0.000 2.860 209 T HN 1.830 nan 8.240 nan 0.000 0.883 210 V N 0.324 120.204 119.914 -0.057 0.000 2.282 210 V HA -0.292 3.828 4.120 0.001 0.000 0.249 210 V C 1.993 178.006 176.094 -0.135 0.000 1.057 210 V CA 2.868 65.011 62.300 -0.262 0.000 1.032 210 V CB -1.139 30.311 31.823 -0.621 0.000 0.645 210 V HN 0.816 nan 8.190 nan 0.000 0.447 211 H N 0.573 119.633 119.070 -0.016 0.000 2.389 211 H HA -0.042 4.515 4.556 0.001 0.000 0.299 211 H C 2.423 177.740 175.328 -0.019 0.000 1.081 211 H CA 1.586 57.627 56.048 -0.011 0.000 1.345 211 H CB 0.013 29.765 29.762 -0.017 0.000 1.393 211 H HN 0.472 nan 8.280 nan 0.000 0.520 212 E N -0.088 120.161 120.200 0.081 0.000 2.110 212 E HA -0.121 4.229 4.350 0.001 0.000 0.193 212 E C 2.188 178.777 176.600 -0.019 0.000 0.988 212 E CA 1.553 57.958 56.400 0.008 0.000 0.804 212 E CB -0.127 29.559 29.700 -0.024 0.000 0.745 212 E HN 0.318 nan 8.360 nan 0.000 0.458 213 T N 0.692 115.243 114.554 -0.006 0.000 2.708 213 T HA -0.088 4.263 4.350 0.001 0.000 0.266 213 T C 1.885 176.552 174.700 -0.056 0.000 1.037 213 T CA 0.971 63.023 62.100 -0.080 0.000 1.146 213 T CB -0.235 68.583 68.868 -0.083 0.000 0.865 213 T HN 0.094 nan 8.240 nan 0.000 0.435 214 I N 1.311 121.909 120.570 0.047 0.000 2.179 214 I HA -0.198 3.972 4.170 0.001 0.000 0.242 214 I C 2.913 179.028 176.117 -0.003 0.000 1.088 214 I CA 1.210 62.538 61.300 0.048 0.000 1.357 214 I CB -0.489 37.583 38.000 0.120 0.000 1.051 214 I HN 0.190 nan 8.210 nan 0.000 0.409 215 A N 0.716 123.532 122.820 -0.006 0.000 1.933 215 A HA -0.151 4.170 4.320 0.001 0.000 0.218 215 A C 2.546 180.094 177.584 -0.061 0.000 1.175 215 A CA 1.819 53.833 52.037 -0.038 0.000 0.628 215 A CB -0.793 18.180 19.000 -0.045 0.000 0.814 215 A HN 0.441 nan 8.150 nan 0.000 0.444 216 A N -0.300 122.476 122.820 -0.072 0.000 1.877 216 A HA -0.166 4.155 4.320 0.001 0.000 0.216 216 A C 2.259 179.787 177.584 -0.093 0.000 1.186 216 A CA 1.488 53.470 52.037 -0.092 0.000 0.620 216 A CB -0.466 18.466 19.000 -0.114 0.000 0.822 216 A HN 0.421 nan 8.150 nan 0.000 0.443 217 R N -0.486 119.955 120.500 -0.099 0.000 2.081 217 R HA -0.080 4.260 4.340 0.001 0.000 0.235 217 R C 2.428 178.689 176.300 -0.065 0.000 1.131 217 R CA 1.397 57.441 56.100 -0.092 0.000 0.960 217 R CB -1.070 29.172 30.300 -0.098 0.000 0.856 217 R HN 0.528 nan 8.270 nan 0.000 0.436 218 A N 1.024 123.811 122.820 -0.054 0.000 2.019 218 A HA -0.049 4.271 4.320 0.001 0.000 0.219 218 A C 2.119 179.671 177.584 -0.053 0.000 1.164 218 A CA 1.716 53.724 52.037 -0.048 0.000 0.644 218 A CB -0.299 18.672 19.000 -0.049 0.000 0.805 218 A HN 0.354 nan 8.150 nan 0.000 0.449 219 A N -2.108 120.676 122.820 -0.059 0.000 2.251 219 A HA 0.435 4.755 4.320 0.001 0.000 0.209 219 A C 1.683 179.233 177.584 -0.056 0.000 1.187 219 A CA 1.110 53.112 52.037 -0.058 0.000 0.823 219 A CB -0.718 18.244 19.000 -0.064 0.000 0.846 219 A HN 1.848 nan 8.150 nan 0.000 0.486 220 G N -2.061 106.704 108.800 -0.060 0.000 2.141 220 G HA2 0.132 4.092 3.960 0.001 0.000 0.242 220 G HA3 0.132 4.092 3.960 0.001 0.000 0.242 220 G C 0.293 175.150 174.900 -0.071 0.000 0.982 220 G CA 0.257 45.321 45.100 -0.059 0.000 0.662 220 G HN 1.553 nan 8.290 nan 0.000 0.527 221 A N -0.272 122.498 122.820 -0.084 0.000 2.312 221 A HA 0.786 5.106 4.320 0.001 0.000 0.328 221 A C 0.273 177.782 177.584 -0.124 0.000 1.158 221 A CA -0.341 51.636 52.037 -0.100 0.000 0.821 221 A CB 0.823 19.765 19.000 -0.098 0.000 1.170 221 A HN 0.407 nan 8.150 nan 0.000 0.490 222 E N -0.063 120.050 120.200 -0.145 0.000 2.349 222 E HA 0.501 4.852 4.350 0.001 0.000 0.262 222 E C -1.012 175.479 176.600 -0.182 0.000 1.088 222 E CA -0.463 55.838 56.400 -0.166 0.000 0.899 222 E CB 1.521 31.108 29.700 -0.189 0.000 1.044 222 E HN 0.352 nan 8.360 nan 0.000 0.420 223 V N 2.417 122.218 119.914 -0.187 0.000 2.709 223 V HA 0.325 4.446 4.120 0.001 0.000 0.308 223 V C -1.067 174.983 176.094 -0.074 0.000 1.062 223 V CA -0.897 61.301 62.300 -0.171 0.000 0.901 223 V CB 1.786 33.435 31.823 -0.289 0.000 1.003 223 V HN 0.413 nan 8.190 nan 0.000 0.425 224 L N 3.825 125.045 121.223 -0.004 0.000 2.349 224 L HA 0.929 5.269 4.340 0.001 0.000 0.278 224 L C 0.179 177.123 176.870 0.122 0.000 0.996 224 L CA 0.187 55.082 54.840 0.092 0.000 0.825 224 L CB 1.435 43.567 42.059 0.121 0.000 1.243 224 L HN 0.735 nan 8.230 nan 0.000 0.412 225 G N 4.439 113.361 108.800 0.203 0.000 2.372 225 G HA2 0.616 4.577 3.960 0.001 0.000 0.323 225 G HA3 0.616 4.577 3.960 0.001 0.000 0.323 225 G C -1.581 173.321 174.900 0.002 0.000 1.152 225 G CA -0.465 44.696 45.100 0.101 0.000 0.906 225 G HN 0.494 nan 8.290 nan 0.000 0.460 226 V N 1.703 121.588 119.914 -0.048 0.000 2.482 226 V HA 0.444 4.564 4.120 0.001 0.000 0.295 226 V C 0.005 176.149 176.094 0.083 0.000 1.026 226 V CA -0.802 61.516 62.300 0.030 0.000 0.856 226 V CB 1.450 33.320 31.823 0.078 0.000 1.001 226 V HN 0.718 nan 8.190 nan 0.000 0.424 227 S N 4.537 120.330 115.700 0.155 0.000 2.525 227 S HA 0.718 5.188 4.470 0.001 0.000 0.290 227 S C -0.581 174.224 174.600 0.342 0.000 1.152 227 S CA -0.426 57.921 58.200 0.246 0.000 1.072 227 S CB 1.590 64.912 63.200 0.204 0.000 1.027 227 S HN 0.590 nan 8.310 nan 0.000 0.500 228 L N 4.349 125.816 121.223 0.406 0.000 2.294 228 L HA 0.493 4.833 4.340 0.001 0.000 0.283 228 L C -0.848 176.106 176.870 0.139 0.000 1.015 228 L CA -0.463 54.500 54.840 0.206 0.000 0.831 228 L CB 1.056 43.123 42.059 0.014 0.000 1.217 228 L HN 0.425 nan 8.230 nan 0.000 0.420 229 V N 4.895 124.860 119.914 0.083 0.000 2.409 229 V HA 0.074 4.195 4.120 0.001 0.000 0.270 229 V C 1.446 177.556 176.094 0.027 0.000 1.019 229 V CA 0.785 63.123 62.300 0.063 0.000 1.066 229 V CB 0.040 31.888 31.823 0.041 0.000 1.021 229 V HN 0.970 nan 8.190 nan 0.000 0.476 230 T N 0.644 115.221 114.554 0.039 0.000 3.081 230 T HA 0.134 4.484 4.350 0.001 0.000 0.250 230 T C 0.524 175.216 174.700 -0.014 0.000 1.100 230 T CA 0.119 62.224 62.100 0.008 0.000 1.038 230 T CB -0.149 68.740 68.868 0.035 0.000 0.962 230 T HN 0.755 nan 8.240 nan 0.000 0.516 231 N N 0.247 118.939 118.700 -0.012 0.000 3.265 231 N HA 0.197 4.938 4.740 0.001 0.000 0.235 231 N C -1.651 173.841 175.510 -0.030 0.000 1.343 231 N CA -0.838 52.189 53.050 -0.039 0.000 0.904 231 N CB 0.858 39.297 38.487 -0.080 0.000 1.492 231 N HN 0.102 nan 8.380 nan 0.000 0.504 232 L N 0.943 122.145 121.223 -0.036 0.000 2.371 232 L HA 0.555 4.896 4.340 0.001 0.000 0.272 232 L C 1.339 178.186 176.870 -0.039 0.000 1.124 232 L CA -0.772 54.052 54.840 -0.027 0.000 0.816 232 L CB 0.912 42.957 42.059 -0.024 0.000 1.129 232 L HN 0.806 nan 8.230 nan 0.000 0.448 233 A N 2.491 125.295 122.820 -0.027 0.000 2.507 233 A HA 0.398 4.718 4.320 0.001 0.000 0.235 233 A C 0.619 178.183 177.584 -0.034 0.000 1.070 233 A CA 0.047 52.066 52.037 -0.030 0.000 0.768 233 A CB 0.108 19.099 19.000 -0.014 0.000 1.011 233 A HN 0.864 nan 8.150 nan 0.000 0.502 234 A N 0.564 123.363 122.820 -0.035 0.000 2.587 234 A HA 0.453 4.773 4.320 0.001 0.000 0.235 234 A C 1.773 179.350 177.584 -0.012 0.000 1.044 234 A CA 1.082 53.104 52.037 -0.026 0.000 0.754 234 A CB -0.853 18.147 19.000 0.001 0.000 0.968 234 A HN 2.806 nan 8.150 nan 0.000 0.509 235 G N 1.255 110.048 108.800 -0.013 0.000 2.268 235 G HA2 -0.265 3.696 3.960 0.001 0.000 0.240 235 G HA3 -0.265 3.696 3.960 0.001 0.000 0.240 235 G C 0.831 175.725 174.900 -0.010 0.000 1.010 235 G CA 0.439 45.535 45.100 -0.007 0.000 0.618 235 G HN 0.669 nan 8.290 nan 0.000 0.516 236 I N 1.949 122.511 120.570 -0.013 0.000 2.286 236 I HA -0.018 4.152 4.170 0.001 0.000 0.245 236 I C 2.832 178.941 176.117 -0.014 0.000 1.104 236 I CA 2.789 64.082 61.300 -0.013 0.000 1.397 236 I CB -1.486 36.505 38.000 -0.014 0.000 1.072 236 I HN 0.621 nan 8.210 nan 0.000 0.417 237 T N -3.469 111.074 114.554 -0.019 0.000 2.987 237 T HA 0.351 4.701 4.350 0.001 0.000 0.248 237 T C 1.602 176.291 174.700 -0.018 0.000 0.997 237 T CA 0.810 62.898 62.100 -0.019 0.000 1.013 237 T CB 0.838 69.692 68.868 -0.024 0.000 1.077 237 T HN 0.387 nan 8.240 nan 0.000 0.483 238 G N 0.868 109.657 108.800 -0.020 0.000 2.195 238 G HA2 -0.050 3.910 3.960 0.001 0.000 0.246 238 G HA3 -0.050 3.910 3.960 0.001 0.000 0.246 238 G C 0.140 175.028 174.900 -0.020 0.000 0.984 238 G CA 0.737 45.828 45.100 -0.016 0.000 0.633 238 G HN 1.148 nan 8.290 nan 0.000 0.525 239 E N 1.895 122.079 120.200 -0.027 0.000 2.383 239 E HA 0.599 4.949 4.350 0.001 0.000 0.264 239 E C -1.190 175.385 176.600 -0.041 0.000 1.050 239 E CA -0.680 55.702 56.400 -0.030 0.000 0.896 239 E CB -0.263 29.417 29.700 -0.033 0.000 0.982 239 E HN 0.510 nan 8.360 nan 0.000 0.424 240 P HA 0.295 nan 4.420 nan 0.000 0.275 240 P C -0.793 176.463 177.300 -0.074 0.000 1.227 240 P CA -0.194 62.883 63.100 -0.038 0.000 0.781 240 P CB 0.564 32.256 31.700 -0.014 0.000 0.906 241 L N 2.088 123.238 121.223 -0.121 0.000 2.325 241 L HA 0.624 4.964 4.340 0.001 0.000 0.278 241 L C 0.692 177.493 176.870 -0.114 0.000 1.023 241 L CA -0.461 54.227 54.840 -0.253 0.000 0.811 241 L CB 1.733 43.409 42.059 -0.638 0.000 1.249 241 L HN 0.572 nan 8.230 nan 0.000 0.431 242 S N -1.463 114.211 115.700 -0.044 0.000 2.550 242 S HA 0.241 4.711 4.470 0.001 0.000 0.270 242 S C 0.196 174.928 174.600 0.221 0.000 1.145 242 S CA -0.722 57.577 58.200 0.165 0.000 0.852 242 S CB 1.432 64.694 63.200 0.103 0.000 1.119 242 S HN 0.718 nan 8.310 nan 0.000 0.465 243 H N 2.203 121.395 119.070 0.204 0.000 2.387 243 H HA 0.120 4.676 4.556 0.001 0.000 0.299 243 H C 2.115 177.507 175.328 0.108 0.000 1.090 243 H CA 2.702 58.853 56.048 0.171 0.000 1.332 243 H CB -0.500 29.337 29.762 0.126 0.000 1.386 243 H HN 0.821 nan 8.280 nan 0.000 0.516 244 A N 0.825 123.675 122.820 0.050 0.000 1.908 244 A HA -0.164 4.156 4.320 0.001 0.000 0.218 244 A C 2.285 179.838 177.584 -0.051 0.000 1.181 244 A CA 1.755 53.774 52.037 -0.029 0.000 0.627 244 A CB -0.282 18.731 19.000 0.022 0.000 0.818 244 A HN 0.485 nan 8.150 nan 0.000 0.445 245 E N -0.148 120.040 120.200 -0.020 0.000 2.106 245 E HA -0.101 4.249 4.350 0.001 0.000 0.192 245 E C 2.224 178.795 176.600 -0.048 0.000 0.984 245 E CA 1.212 57.592 56.400 -0.033 0.000 0.806 245 E CB -0.556 29.125 29.700 -0.031 0.000 0.750 245 E HN 0.406 nan 8.360 nan 0.000 0.458 246 V N 1.813 121.702 119.914 -0.041 0.000 2.287 246 V HA -0.256 3.864 4.120 0.001 0.000 0.248 246 V C 2.552 178.605 176.094 -0.069 0.000 1.053 246 V CA 1.491 63.776 62.300 -0.024 0.000 1.027 246 V CB -0.565 31.299 31.823 0.068 0.000 0.646 246 V HN 0.212 nan 8.190 nan 0.000 0.447 247 L N -0.063 121.068 121.223 -0.154 0.000 2.083 247 L HA -0.146 4.194 4.340 0.001 0.000 0.209 247 L C 2.732 179.549 176.870 -0.088 0.000 1.083 247 L CA 1.512 56.271 54.840 -0.135 0.000 0.752 247 L CB -0.854 41.093 42.059 -0.187 0.000 0.899 247 L HN 0.372 nan 8.230 nan 0.000 0.433 248 A N 0.183 122.958 122.820 -0.076 0.000 1.902 248 A HA -0.147 4.173 4.320 0.001 0.000 0.217 248 A C 2.551 180.096 177.584 -0.064 0.000 1.181 248 A CA 1.702 53.704 52.037 -0.059 0.000 0.623 248 A CB -0.656 18.316 19.000 -0.046 0.000 0.818 248 A HN 0.390 nan 8.150 nan 0.000 0.443 249 A N -0.496 122.285 122.820 -0.064 0.000 1.902 249 A HA 0.131 4.451 4.320 0.001 0.000 0.217 249 A C 2.399 179.924 177.584 -0.098 0.000 1.181 249 A CA 1.901 53.897 52.037 -0.068 0.000 0.623 249 A CB -1.348 17.619 19.000 -0.055 0.000 0.818 249 A HN 0.722 nan 8.150 nan 0.000 0.443 250 G N -0.534 108.200 108.800 -0.110 0.000 2.422 250 G HA2 0.023 3.983 3.960 0.001 0.000 0.218 250 G HA3 0.023 3.983 3.960 0.001 0.000 0.218 250 G C 1.712 176.499 174.900 -0.188 0.000 1.146 250 G CA 1.329 46.319 45.100 -0.183 0.000 0.769 250 G HN 0.795 nan 8.290 nan 0.000 0.547 251 A N 1.113 123.860 122.820 -0.123 0.000 1.972 251 A HA 0.292 4.612 4.320 0.001 0.000 0.219 251 A C 2.715 180.240 177.584 -0.099 0.000 1.169 251 A CA 2.028 54.005 52.037 -0.100 0.000 0.635 251 A CB -0.595 18.365 19.000 -0.066 0.000 0.810 251 A HN 0.780 nan 8.150 nan 0.000 0.446 252 A N -1.185 121.578 122.820 -0.095 0.000 2.121 252 A HA 0.096 4.416 4.320 0.001 0.000 0.218 252 A C 1.924 179.448 177.584 -0.099 0.000 1.154 252 A CA 1.656 53.644 52.037 -0.082 0.000 0.679 252 A CB -0.265 18.694 19.000 -0.069 0.000 0.795 252 A HN 0.386 nan 8.150 nan 0.000 0.458 253 S N -1.400 114.214 115.700 -0.143 0.000 2.629 253 S HA 0.415 4.886 4.470 0.001 0.000 0.236 253 S C 1.689 176.161 174.600 -0.212 0.000 1.010 253 S CA 0.246 58.345 58.200 -0.168 0.000 0.981 253 S CB 0.471 63.553 63.200 -0.197 0.000 0.919 253 S HN 0.694 nan 8.310 nan 0.000 0.514 254 A N 1.738 124.442 122.820 -0.193 0.000 1.940 254 A HA -0.127 4.193 4.320 0.001 0.000 0.219 254 A C 2.176 179.691 177.584 -0.115 0.000 1.176 254 A CA 2.236 54.165 52.037 -0.180 0.000 0.631 254 A CB -1.201 17.729 19.000 -0.117 0.000 0.814 254 A HN 0.434 nan 8.150 nan 0.000 0.446 255 T N -0.791 113.711 114.554 -0.086 0.000 2.674 255 T HA -0.172 4.178 4.350 0.001 0.000 0.265 255 T C 2.087 176.755 174.700 -0.053 0.000 1.039 255 T CA 1.567 63.635 62.100 -0.054 0.000 1.150 255 T CB -0.252 68.589 68.868 -0.044 0.000 0.864 255 T HN 0.600 nan 8.240 nan 0.000 0.427 256 R N 0.198 120.656 120.500 -0.070 0.000 2.091 256 R HA -0.087 4.253 4.340 0.001 0.000 0.238 256 R C 2.330 178.596 176.300 -0.055 0.000 1.136 256 R CA 1.389 57.454 56.100 -0.058 0.000 0.959 256 R CB -0.205 30.055 30.300 -0.068 0.000 0.856 256 R HN 0.246 nan 8.270 nan 0.000 0.437 257 M N -0.374 119.155 119.600 -0.120 0.000 2.099 257 M HA -0.016 4.464 4.480 0.001 0.000 0.262 257 M C 2.375 178.715 176.300 0.066 0.000 1.067 257 M CA 1.714 56.954 55.300 -0.099 0.000 1.124 257 M CB -1.440 30.856 32.600 -0.506 0.000 1.353 257 M HN 0.359 nan 8.290 nan 0.000 0.410 258 G N -0.125 108.694 108.800 0.032 0.000 2.418 258 G HA2 -0.078 3.882 3.960 0.001 0.000 0.217 258 G HA3 -0.078 3.882 3.960 0.001 0.000 0.217 258 G C 1.670 176.600 174.900 0.050 0.000 1.158 258 G CA 1.273 46.414 45.100 0.070 0.000 0.771 258 G HN 0.543 nan 8.290 nan 0.000 0.545 259 A N 0.344 123.177 122.820 0.022 0.000 1.898 259 A HA 0.093 4.414 4.320 0.001 0.000 0.216 259 A C 2.348 179.942 177.584 0.018 0.000 1.181 259 A CA 1.656 53.700 52.037 0.013 0.000 0.620 259 A CB -0.439 18.561 19.000 0.000 0.000 0.819 259 A HN 0.437 nan 8.150 nan 0.000 0.442 260 L N -0.064 121.179 121.223 0.033 0.000 1.994 260 L HA -0.133 4.207 4.340 0.001 0.000 0.208 260 L C 2.334 179.227 176.870 0.039 0.000 1.071 260 L CA 1.778 56.644 54.840 0.042 0.000 0.745 260 L CB -0.578 41.525 42.059 0.074 0.000 0.892 260 L HN 0.412 nan 8.230 nan 0.000 0.431 261 L N -0.551 120.721 121.223 0.081 0.000 1.989 261 L HA -0.250 4.091 4.340 0.001 0.000 0.211 261 L C 2.702 179.557 176.870 -0.025 0.000 1.071 261 L CA 1.478 56.348 54.840 0.050 0.000 0.749 261 L CB -1.051 41.078 42.059 0.116 0.000 0.890 261 L HN 0.424 nan 8.230 nan 0.000 0.431 262 A N -0.302 122.516 122.820 -0.003 0.000 1.940 262 A HA -0.311 4.010 4.320 0.001 0.000 0.219 262 A C 1.947 179.498 177.584 -0.055 0.000 1.176 262 A CA 2.358 54.382 52.037 -0.022 0.000 0.631 262 A CB -0.679 18.320 19.000 -0.001 0.000 0.814 262 A HN 0.480 nan 8.150 nan 0.000 0.446 263 D N -1.013 119.356 120.400 -0.050 0.000 2.123 263 D HA -0.076 4.564 4.640 0.001 0.000 0.200 263 D C 1.838 178.067 176.300 -0.118 0.000 0.976 263 D CA 1.296 55.260 54.000 -0.060 0.000 0.831 263 D CB 0.043 40.824 40.800 -0.032 0.000 0.974 263 D HN 0.146 nan 8.370 nan 0.000 0.469 264 V N 0.701 120.519 119.914 -0.159 0.000 2.307 264 V HA -0.204 3.917 4.120 0.001 0.000 0.245 264 V C 2.475 178.139 176.094 -0.717 0.000 1.045 264 V CA 1.284 63.412 62.300 -0.286 0.000 1.024 264 V CB -0.469 31.236 31.823 -0.198 0.000 0.651 264 V HN 0.308 nan 8.190 nan 0.000 0.449 265 I N 0.788 120.926 120.570 -0.721 0.000 2.335 265 I HA -0.239 3.932 4.170 0.001 0.000 0.251 265 I C 2.592 178.469 176.117 -0.399 0.000 1.129 265 I CA 1.454 62.197 61.300 -0.928 0.000 1.402 265 I CB -0.555 37.239 38.000 -0.344 0.000 1.069 265 I HN 0.294 nan 8.210 nan 0.000 0.424 266 A N 0.721 123.437 122.820 -0.174 0.000 2.067 266 A HA -0.136 4.184 4.320 0.001 0.000 0.219 266 A C 2.305 179.904 177.584 0.025 0.000 1.158 266 A CA 1.161 53.194 52.037 -0.007 0.000 0.661 266 A CB -0.457 18.524 19.000 -0.032 0.000 0.801 266 A HN 0.361 nan 8.150 nan 0.000 0.452 267 R N -1.619 118.845 120.500 -0.060 0.000 2.275 267 R HA 0.132 4.472 4.340 0.001 0.000 0.199 267 R C -0.111 176.330 176.300 0.235 0.000 0.989 267 R CA -0.229 55.901 56.100 0.050 0.000 1.016 267 R CB -0.095 30.216 30.300 0.019 0.000 0.918 267 R HN 0.414 nan 8.270 nan 0.000 0.473 268 F N 0.000 120.038 119.950 0.147 0.000 2.286 268 F HA 0.000 4.527 4.527 0.000 0.000 0.279 268 F CA 0.000 58.056 58.000 0.093 0.000 1.383 268 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574