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 3gvi_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARNKIALIGS GMIGGTLAHL AGLKELGDVV LFDIAEGTPQ GKGLDIAESS DATA SEQUENCE PVDGFDAKFT GANDYAAIEG ADVVIVTAGV PRKXXXXXDD LLGINLKVME DATA SEQUENCE QVGAGIKKYA PEAFVICITN PLDAMVWALQ KFSGLPAHKV VGMAGVLDSA DATA SEQUENCE RFRYFLSEEF NVSVEDVTVF VLGGHGDSMV PLARYSTVAG IPLPDLVKMG DATA SEQUENCE WTSQDKLDKI IQRTRDGGAE IVGLLKTGSA FYAPAASAIQ MAESYLKDKK DATA SEQUENCE RVLPVAAQLS GQYGVKDMYV GVPTVIGANG VERIIEIDLD KDEKAQFDKS DATA SEQUENCE VASVAGLCEA CIGIAPSLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 1.730 122.236 120.500 0.010 0.000 2.734 3 R HA 0.163 4.501 4.340 -0.003 0.000 0.266 3 R C 0.057 176.363 176.300 0.011 0.000 1.044 3 R CA -0.502 55.603 56.100 0.009 0.000 1.128 3 R CB 0.319 30.621 30.300 0.003 0.000 1.010 3 R HN 0.767 nan 8.270 nan 0.000 0.461 4 N N 1.857 120.566 118.700 0.015 0.000 2.374 4 N HA -0.042 4.697 4.740 -0.003 0.000 0.241 4 N C -0.267 175.250 175.510 0.011 0.000 1.262 4 N CA 0.538 53.604 53.050 0.027 0.000 0.880 4 N CB 0.508 39.019 38.487 0.039 0.000 1.105 4 N HN 0.397 nan 8.380 nan 0.000 0.438 5 K N 1.504 121.918 120.400 0.022 0.000 2.426 5 K HA 0.465 4.784 4.320 -0.003 0.000 0.254 5 K C -1.236 175.373 176.600 0.014 0.000 0.936 5 K CA -0.460 55.828 56.287 0.002 0.000 0.801 5 K CB 0.749 33.254 32.500 0.007 0.000 1.139 5 K HN 0.444 nan 8.250 nan 0.000 0.424 6 I N 3.464 124.030 120.570 -0.007 0.000 2.389 6 I HA 0.396 4.565 4.170 -0.003 0.000 0.288 6 I C -0.477 175.644 176.117 0.008 0.000 0.999 6 I CA -0.791 60.515 61.300 0.010 0.000 1.129 6 I CB 1.988 39.995 38.000 0.013 0.000 1.288 6 I HN 0.688 nan 8.210 nan 0.000 0.444 7 A N 7.930 130.760 122.820 0.016 0.000 2.288 7 A HA 0.770 5.089 4.320 -0.003 0.000 0.320 7 A C -0.662 176.943 177.584 0.035 0.000 1.217 7 A CA -0.475 51.576 52.037 0.023 0.000 0.840 7 A CB 0.523 19.529 19.000 0.010 0.000 1.179 7 A HN 0.711 nan 8.150 nan 0.000 0.504 8 L N 4.294 125.555 121.223 0.063 0.000 2.277 8 L HA 0.323 4.662 4.340 -0.003 0.000 0.284 8 L C -0.782 176.157 176.870 0.116 0.000 1.028 8 L CA -0.693 54.192 54.840 0.074 0.000 0.835 8 L CB 0.964 43.071 42.059 0.079 0.000 1.215 8 L HN 0.495 nan 8.230 nan 0.000 0.425 9 I N 3.621 124.254 120.570 0.106 0.000 2.278 9 I HA 0.475 4.643 4.170 -0.003 0.000 0.296 9 I C 0.866 177.085 176.117 0.169 0.000 1.121 9 I CA -0.498 60.912 61.300 0.182 0.000 1.267 9 I CB -0.167 37.903 38.000 0.116 0.000 1.447 9 I HN 0.758 nan 8.210 nan 0.000 0.509 10 G N 4.005 112.911 108.800 0.177 0.000 3.363 10 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.685 10 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.685 10 G C -0.187 174.732 174.900 0.032 0.000 1.199 10 G CA -0.847 44.297 45.100 0.073 0.000 0.946 10 G HN 0.429 nan 8.290 nan 0.000 0.558 11 S N 1.298 116.989 115.700 -0.016 0.000 2.624 11 S HA 0.535 5.004 4.470 -0.003 0.000 0.246 11 S C 1.435 175.996 174.600 -0.065 0.000 1.072 11 S CA 0.323 58.503 58.200 -0.033 0.000 1.045 11 S CB 0.723 63.893 63.200 -0.051 0.000 0.851 11 S HN 1.326 nan 8.310 nan 0.000 0.480 12 G N 1.640 110.398 108.800 -0.070 0.000 2.735 12 G HA2 0.238 4.196 3.960 -0.003 0.000 0.192 12 G HA3 0.238 4.196 3.960 -0.003 0.000 0.192 12 G C 1.091 175.891 174.900 -0.167 0.000 1.547 12 G CA -0.210 44.822 45.100 -0.113 0.000 1.080 12 G HN 0.187 nan 8.290 nan 0.000 0.569 13 M N -0.509 118.938 119.600 -0.255 0.000 2.132 13 M HA 0.084 4.563 4.480 -0.003 0.000 0.263 13 M C 2.600 178.728 176.300 -0.285 0.000 1.065 13 M CA 1.117 56.122 55.300 -0.491 0.000 1.122 13 M CB -1.169 30.937 32.600 -0.824 0.000 1.365 13 M HN 0.369 nan 8.290 nan 0.000 0.411 14 I N -0.400 120.107 120.570 -0.104 0.000 2.233 14 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 14 I C 2.587 178.714 176.117 0.016 0.000 1.093 14 I CA 1.159 62.469 61.300 0.016 0.000 1.380 14 I CB -0.921 37.105 38.000 0.044 0.000 1.067 14 I HN 0.311 nan 8.210 nan 0.000 0.413 15 G N 0.672 109.470 108.800 -0.004 0.000 2.476 15 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 15 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 15 G C 1.708 176.627 174.900 0.032 0.000 1.164 15 G CA 0.957 46.069 45.100 0.020 0.000 0.768 15 G HN 0.502 nan 8.290 nan 0.000 0.560 16 G N 0.014 108.811 108.800 -0.006 0.000 2.408 16 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.217 16 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.217 16 G C 1.851 176.795 174.900 0.073 0.000 1.150 16 G CA 1.726 46.831 45.100 0.009 0.000 0.776 16 G HN 0.406 nan 8.290 nan 0.000 0.542 17 T N 1.587 116.189 114.554 0.081 0.000 2.821 17 T HA -0.021 4.328 4.350 -0.003 0.000 0.267 17 T C 2.428 177.223 174.700 0.159 0.000 1.046 17 T CA 0.821 63.020 62.100 0.165 0.000 1.139 17 T CB -0.195 68.769 68.868 0.159 0.000 0.871 17 T HN 0.168 nan 8.240 nan 0.000 0.454 18 L N 0.957 122.249 121.223 0.116 0.000 2.012 18 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 18 L C 3.102 180.053 176.870 0.134 0.000 1.073 18 L CA 1.417 56.320 54.840 0.106 0.000 0.748 18 L CB -0.774 41.334 42.059 0.082 0.000 0.891 18 L HN 0.256 nan 8.230 nan 0.000 0.431 19 A N -1.114 121.805 122.820 0.165 0.000 1.877 19 A HA -0.280 4.038 4.320 -0.003 0.000 0.216 19 A C 2.218 179.984 177.584 0.304 0.000 1.186 19 A CA 1.784 53.974 52.037 0.256 0.000 0.620 19 A CB -1.009 18.149 19.000 0.263 0.000 0.822 19 A HN 0.538 nan 8.150 nan 0.000 0.443 20 H N -0.619 118.513 119.070 0.103 0.000 2.321 20 H HA -0.066 4.488 4.556 -0.002 0.000 0.300 20 H C 1.977 177.319 175.328 0.024 0.000 1.087 20 H CA 1.482 57.564 56.048 0.057 0.000 1.319 20 H CB -0.054 29.751 29.762 0.071 0.000 1.379 20 H HN 0.410 nan 8.280 nan 0.000 0.501 21 L N 0.128 121.387 121.223 0.060 0.000 2.093 21 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 21 L C 2.983 179.821 176.870 -0.054 0.000 1.085 21 L CA 0.823 55.633 54.840 -0.051 0.000 0.755 21 L CB -0.339 41.726 42.059 0.009 0.000 0.904 21 L HN 0.345 nan 8.230 nan 0.000 0.435 22 A N 0.122 122.953 122.820 0.019 0.000 1.933 22 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 22 A C 2.385 179.925 177.584 -0.073 0.000 1.175 22 A CA 1.649 53.687 52.037 0.003 0.000 0.628 22 A CB -1.154 17.877 19.000 0.051 0.000 0.814 22 A HN 0.432 nan 8.150 nan 0.000 0.444 23 G N -0.109 108.657 108.800 -0.056 0.000 2.414 23 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.215 23 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.215 23 G C 1.557 175.767 174.900 -1.150 0.000 1.188 23 G CA 0.995 45.806 45.100 -0.481 0.000 0.783 23 G HN 0.412 nan 8.290 nan 0.000 0.537 24 L N -0.089 120.680 121.223 -0.756 0.000 2.042 24 L HA -0.059 4.279 4.340 -0.003 0.000 0.210 24 L C 2.577 179.293 176.870 -0.258 0.000 1.076 24 L CA 1.320 55.877 54.840 -0.471 0.000 0.749 24 L CB -0.156 41.731 42.059 -0.286 0.000 0.893 24 L HN 0.170 nan 8.230 nan 0.000 0.432 25 K N -0.134 120.148 120.400 -0.197 0.000 2.458 25 K HA 0.052 4.371 4.320 -0.003 0.000 0.194 25 K C -0.175 176.382 176.600 -0.073 0.000 1.024 25 K CA -0.021 56.209 56.287 -0.094 0.000 1.108 25 K CB 0.239 32.706 32.500 -0.056 0.000 0.846 25 K HN 0.173 nan 8.250 nan 0.000 0.518 26 E N 0.540 120.669 120.200 -0.118 0.000 2.360 26 E HA -0.235 4.113 4.350 -0.003 0.000 0.238 26 E C 0.348 176.936 176.600 -0.021 0.000 1.186 26 E CA 0.044 56.417 56.400 -0.044 0.000 0.719 26 E CB -1.701 28.012 29.700 0.022 0.000 1.236 26 E HN 0.398 nan 8.360 nan 0.000 0.386 27 L N -0.869 120.334 121.223 -0.033 0.000 2.395 27 L HA 0.086 4.424 4.340 -0.003 0.000 0.218 27 L C 1.368 178.234 176.870 -0.007 0.000 1.130 27 L CA 1.023 55.859 54.840 -0.007 0.000 0.826 27 L CB -0.177 41.886 42.059 0.006 0.000 0.941 27 L HN 0.496 nan 8.230 nan 0.000 0.451 28 G N -1.017 107.763 108.800 -0.033 0.000 2.320 28 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.274 28 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.274 28 G C -1.722 173.104 174.900 -0.122 0.000 1.324 28 G CA -0.878 44.196 45.100 -0.044 0.000 0.957 28 G HN -0.094 nan 8.290 nan 0.000 0.481 29 D N -0.230 120.095 120.400 -0.124 0.000 2.372 29 D HA 0.494 5.132 4.640 -0.003 0.000 0.243 29 D C 0.071 176.230 176.300 -0.235 0.000 1.121 29 D CA 0.288 54.160 54.000 -0.213 0.000 0.898 29 D CB 1.792 42.520 40.800 -0.121 0.000 1.202 29 D HN 0.387 nan 8.370 nan 0.000 0.428 30 V N 1.897 121.589 119.914 -0.370 0.000 2.577 30 V HA 0.273 4.392 4.120 -0.003 0.000 0.303 30 V C -0.118 175.912 176.094 -0.106 0.000 1.042 30 V CA -0.839 61.318 62.300 -0.239 0.000 0.872 30 V CB 2.183 33.820 31.823 -0.310 0.000 0.998 30 V HN 0.235 nan 8.190 nan 0.000 0.423 31 V N 6.219 126.122 119.914 -0.017 0.000 2.384 31 V HA 0.470 4.589 4.120 -0.003 0.000 0.287 31 V C -0.202 175.937 176.094 0.076 0.000 1.020 31 V CA -0.500 61.820 62.300 0.033 0.000 0.850 31 V CB 1.659 33.498 31.823 0.026 0.000 0.987 31 V HN 0.642 nan 8.190 nan 0.000 0.436 32 L N 5.729 127.009 121.223 0.095 0.000 2.264 32 L HA 0.520 4.859 4.340 -0.003 0.000 0.289 32 L C -0.590 176.337 176.870 0.095 0.000 1.044 32 L CA -0.114 54.783 54.840 0.094 0.000 0.807 32 L CB 0.962 43.068 42.059 0.080 0.000 1.192 32 L HN 0.631 nan 8.230 nan 0.000 0.425 33 F N 4.008 123.923 119.950 -0.058 0.000 2.492 33 F HA 0.591 5.117 4.527 -0.002 0.000 0.327 33 F C -0.431 175.300 175.800 -0.116 0.000 1.079 33 F CA -0.204 57.724 58.000 -0.120 0.000 0.967 33 F CB 1.376 40.268 39.000 -0.181 0.000 1.169 33 F HN 0.427 nan 8.300 nan 0.000 0.472 34 D N 3.886 123.686 120.400 -1.000 0.000 2.639 34 D HA 0.157 4.795 4.640 -0.003 0.000 0.271 34 D C 0.102 175.848 176.300 -0.923 0.000 1.254 34 D CA -0.401 53.169 54.000 -0.716 0.000 0.810 34 D CB 2.418 43.023 40.800 -0.324 0.000 1.351 34 D HN 0.665 nan 8.370 nan 0.000 0.427 35 I N 1.369 121.653 120.570 -0.476 0.000 2.406 35 I HA 0.099 4.267 4.170 -0.003 0.000 0.249 35 I C 0.916 176.889 176.117 -0.240 0.000 1.122 35 I CA 0.820 61.933 61.300 -0.311 0.000 1.431 35 I CB -0.020 37.902 38.000 -0.130 0.000 1.087 35 I HN 0.426 nan 8.210 nan 0.000 0.424 36 A N 1.404 124.100 122.820 -0.207 0.000 2.450 36 A HA 0.171 4.489 4.320 -0.003 0.000 0.255 36 A C 0.035 177.520 177.584 -0.166 0.000 1.096 36 A CA -0.267 51.679 52.037 -0.152 0.000 0.778 36 A CB -0.247 18.681 19.000 -0.120 0.000 1.031 36 A HN 0.431 nan 8.150 nan 0.000 0.494 37 E N 1.077 121.199 120.200 -0.130 0.000 2.338 37 E HA 0.414 4.763 4.350 -0.003 0.000 0.272 37 E C 1.176 177.718 176.600 -0.096 0.000 1.029 37 E CA 0.680 57.010 56.400 -0.116 0.000 0.872 37 E CB 0.709 30.356 29.700 -0.089 0.000 1.015 37 E HN 1.136 nan 8.360 nan 0.000 0.417 38 G N 2.711 111.457 108.800 -0.091 0.000 2.527 38 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.218 38 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.218 38 G C 1.312 176.168 174.900 -0.074 0.000 1.177 38 G CA 0.367 45.424 45.100 -0.072 0.000 0.695 38 G HN 0.540 nan 8.290 nan 0.000 0.517 39 T N 3.265 117.767 114.554 -0.086 0.000 2.607 39 T HA -0.067 4.282 4.350 -0.003 0.000 0.267 39 T C 0.315 174.968 174.700 -0.079 0.000 1.049 39 T CA 2.504 64.553 62.100 -0.085 0.000 1.162 39 T CB -1.073 67.737 68.868 -0.096 0.000 0.863 39 T HN 0.573 nan 8.240 nan 0.000 0.424 40 P HA -0.032 nan 4.420 nan 0.000 0.217 40 P C 1.290 178.570 177.300 -0.033 0.000 1.151 40 P CA 1.218 64.280 63.100 -0.064 0.000 0.828 40 P CB -0.053 31.586 31.700 -0.101 0.000 0.788 41 Q N 0.272 120.045 119.800 -0.045 0.000 2.050 41 Q HA -0.063 4.275 4.340 -0.003 0.000 0.202 41 Q C 2.577 178.565 176.000 -0.021 0.000 0.980 41 Q CA 2.164 57.953 55.803 -0.024 0.000 0.840 41 Q CB -1.674 27.044 28.738 -0.034 0.000 0.898 41 Q HN 0.286 nan 8.270 nan 0.000 0.424 42 G N 0.821 109.599 108.800 -0.037 0.000 2.433 42 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.216 42 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.216 42 G C 1.250 176.122 174.900 -0.047 0.000 1.186 42 G CA 0.804 45.879 45.100 -0.042 0.000 0.779 42 G HN 0.231 nan 8.290 nan 0.000 0.543 43 K N 0.202 120.574 120.400 -0.048 0.000 2.057 43 K HA -0.031 4.287 4.320 -0.003 0.000 0.207 43 K C 2.772 179.342 176.600 -0.050 0.000 1.049 43 K CA 0.899 57.152 56.287 -0.056 0.000 0.931 43 K CB -0.412 32.059 32.500 -0.048 0.000 0.714 43 K HN 0.276 nan 8.250 nan 0.000 0.440 44 G N 1.644 110.447 108.800 0.004 0.000 2.418 44 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 44 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 44 G C 1.430 176.332 174.900 0.003 0.000 1.158 44 G CA 0.481 45.621 45.100 0.068 0.000 0.771 44 G HN 0.150 nan 8.290 nan 0.000 0.545 45 L N 0.777 121.996 121.223 -0.006 0.000 2.141 45 L HA 0.041 4.379 4.340 -0.003 0.000 0.209 45 L C 2.140 178.964 176.870 -0.076 0.000 1.094 45 L CA 2.182 57.009 54.840 -0.022 0.000 0.763 45 L CB -0.440 41.610 42.059 -0.014 0.000 0.908 45 L HN 0.188 nan 8.230 nan 0.000 0.437 46 D N -0.400 119.942 120.400 -0.097 0.000 2.084 46 D HA -0.187 4.451 4.640 -0.003 0.000 0.196 46 D C 2.181 178.372 176.300 -0.181 0.000 0.985 46 D CA 1.748 55.676 54.000 -0.120 0.000 0.826 46 D CB -0.080 40.652 40.800 -0.114 0.000 0.978 46 D HN 0.453 nan 8.370 nan 0.000 0.456 47 I N 0.604 121.013 120.570 -0.268 0.000 2.226 47 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 47 I C 2.544 178.382 176.117 -0.466 0.000 1.100 47 I CA 1.004 62.065 61.300 -0.399 0.000 1.374 47 I CB -0.348 37.300 38.000 -0.587 0.000 1.057 47 I HN -0.006 nan 8.210 nan 0.000 0.413 48 A N 0.643 123.176 122.820 -0.478 0.000 1.908 48 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 48 A C 2.191 179.698 177.584 -0.129 0.000 1.181 48 A CA 1.893 53.820 52.037 -0.183 0.000 0.627 48 A CB -0.642 18.393 19.000 0.058 0.000 0.818 48 A HN 0.478 nan 8.150 nan 0.000 0.445 49 E N 0.040 120.168 120.200 -0.120 0.000 2.268 49 E HA -0.112 4.236 4.350 -0.003 0.000 0.195 49 E C 2.140 178.670 176.600 -0.117 0.000 0.995 49 E CA 1.052 57.394 56.400 -0.096 0.000 0.836 49 E CB -0.127 29.529 29.700 -0.073 0.000 0.763 49 E HN 0.811 nan 8.360 nan 0.000 0.491 50 S N 0.339 115.957 115.700 -0.137 0.000 2.489 50 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 50 S C 2.039 176.506 174.600 -0.223 0.000 0.995 50 S CA 0.858 58.992 58.200 -0.109 0.000 0.934 50 S CB -0.061 63.123 63.200 -0.028 0.000 0.771 50 S HN 0.232 nan 8.310 nan 0.000 0.522 51 S N 2.941 118.390 115.700 -0.418 0.000 2.402 51 S HA 0.069 4.537 4.470 -0.003 0.000 0.229 51 S C -0.789 173.455 174.600 -0.594 0.000 1.021 51 S CA 0.712 58.321 58.200 -0.985 0.000 0.974 51 S CB -1.863 60.800 63.200 -0.894 0.000 0.800 51 S HN 0.467 nan 8.310 nan 0.000 0.484 52 P HA 0.072 nan 4.420 nan 0.000 0.223 52 P C 1.527 178.752 177.300 -0.126 0.000 1.151 52 P CA 0.469 63.464 63.100 -0.176 0.000 0.787 52 P CB -0.186 31.449 31.700 -0.110 0.000 0.788 53 V N 0.546 120.389 119.914 -0.119 0.000 2.237 53 V HA -0.216 3.903 4.120 -0.003 0.000 0.245 53 V C 1.887 177.968 176.094 -0.022 0.000 1.046 53 V CA 2.144 64.414 62.300 -0.049 0.000 1.007 53 V CB -1.021 30.792 31.823 -0.017 0.000 0.638 53 V HN 0.137 nan 8.190 nan 0.000 0.445 54 D N -0.584 119.807 120.400 -0.016 0.000 2.333 54 D HA 0.131 4.769 4.640 -0.003 0.000 0.208 54 D C 1.706 178.039 176.300 0.054 0.000 0.984 54 D CA 1.191 55.235 54.000 0.072 0.000 0.873 54 D CB 0.617 41.558 40.800 0.234 0.000 0.935 54 D HN 0.579 nan 8.370 nan 0.000 0.521 55 G N 1.620 110.379 108.800 -0.068 0.000 2.132 55 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.228 55 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.228 55 G C 0.169 175.092 174.900 0.038 0.000 1.000 55 G CA 0.111 45.190 45.100 -0.035 0.000 0.693 55 G HN 0.339 nan 8.290 nan 0.000 0.515 56 F N 0.225 120.216 119.950 0.069 0.000 2.384 56 F HA 0.745 5.270 4.527 -0.002 0.000 0.338 56 F C -0.191 175.671 175.800 0.103 0.000 1.103 56 F CA -2.157 55.894 58.000 0.086 0.000 1.157 56 F CB 1.140 40.205 39.000 0.108 0.000 1.167 56 F HN -0.044 nan 8.300 nan 0.000 0.529 57 D N 3.144 123.721 120.400 0.295 0.000 2.441 57 D HA 0.557 5.195 4.640 -0.003 0.000 0.231 57 D C -0.867 175.579 176.300 0.243 0.000 1.073 57 D CA 0.034 54.152 54.000 0.197 0.000 0.850 57 D CB 1.665 42.531 40.800 0.110 0.000 1.062 57 D HN 0.896 nan 8.370 nan 0.000 0.524 58 A N 2.602 125.604 122.820 0.303 0.000 2.547 58 A HA 0.453 4.772 4.320 -0.003 0.000 0.297 58 A C -0.644 176.995 177.584 0.091 0.000 1.056 58 A CA -0.865 51.259 52.037 0.144 0.000 0.688 58 A CB 1.632 20.685 19.000 0.088 0.000 1.282 58 A HN 0.270 nan 8.150 nan 0.000 0.400 59 K N 0.917 121.275 120.400 -0.070 0.000 2.234 59 K HA 0.521 4.840 4.320 -0.003 0.000 0.282 59 K C -1.573 174.864 176.600 -0.271 0.000 1.039 59 K CA 0.342 56.608 56.287 -0.035 0.000 0.928 59 K CB 0.721 33.209 32.500 -0.020 0.000 1.039 59 K HN 0.483 nan 8.250 nan 0.000 0.470 60 F N 1.037 121.031 119.950 0.073 0.000 2.467 60 F HA 0.283 4.808 4.527 -0.002 0.000 0.336 60 F C 0.223 176.047 175.800 0.039 0.000 1.123 60 F CA -0.622 57.417 58.000 0.065 0.000 0.964 60 F CB 2.052 41.101 39.000 0.080 0.000 1.136 60 F HN 0.323 nan 8.300 nan 0.000 0.447 61 T N 1.747 116.385 114.554 0.140 0.000 2.861 61 T HA 0.652 5.000 4.350 -0.003 0.000 0.287 61 T C 0.006 174.754 174.700 0.080 0.000 1.003 61 T CA -0.939 61.212 62.100 0.085 0.000 0.977 61 T CB 1.781 70.672 68.868 0.038 0.000 0.996 61 T HN 0.773 nan 8.240 nan 0.000 0.448 62 G N 0.676 109.505 108.800 0.049 0.000 2.389 62 G HA2 0.736 4.694 3.960 -0.003 0.000 0.328 62 G HA3 0.736 4.694 3.960 -0.003 0.000 0.328 62 G C -1.055 173.837 174.900 -0.013 0.000 1.133 62 G CA -0.748 44.360 45.100 0.014 0.000 0.891 62 G HN 1.014 nan 8.290 nan 0.000 0.485 63 A N 1.165 123.960 122.820 -0.041 0.000 2.572 63 A HA 0.672 4.990 4.320 -0.003 0.000 0.295 63 A C -0.172 177.277 177.584 -0.225 0.000 1.072 63 A CA -0.880 51.123 52.037 -0.057 0.000 0.691 63 A CB 1.300 20.322 19.000 0.037 0.000 1.291 63 A HN 0.613 nan 8.150 nan 0.000 0.404 64 N N -0.011 118.556 118.700 -0.221 0.000 2.177 64 N HA 0.153 4.892 4.740 -0.003 0.000 0.218 64 N C -1.079 174.362 175.510 -0.116 0.000 1.182 64 N CA -0.138 52.679 53.050 -0.389 0.000 0.882 64 N CB 0.922 39.252 38.487 -0.261 0.000 1.052 64 N HN 0.606 nan 8.380 nan 0.000 0.519 65 D N -0.688 119.751 120.400 0.065 0.000 2.375 65 D HA 0.127 4.766 4.640 -0.003 0.000 0.247 65 D C 0.230 176.578 176.300 0.079 0.000 1.061 65 D CA -0.690 53.373 54.000 0.104 0.000 0.834 65 D CB 0.945 41.755 40.800 0.017 0.000 1.247 65 D HN -0.046 nan 8.370 nan 0.000 0.489 66 Y N 2.286 122.596 120.300 0.016 0.000 2.403 66 Y HA -0.094 4.455 4.550 -0.003 0.000 0.291 66 Y C 2.336 177.809 175.900 -0.711 0.000 1.143 66 Y CA 1.355 59.248 58.100 -0.344 0.000 1.257 66 Y CB -0.272 38.071 38.460 -0.195 0.000 0.984 66 Y HN 0.604 nan 8.280 nan 0.000 0.550 67 A N 0.021 122.407 122.820 -0.724 0.000 2.024 67 A HA -0.150 4.168 4.320 -0.003 0.000 0.220 67 A C 2.460 179.762 177.584 -0.471 0.000 1.164 67 A CA 1.467 52.869 52.037 -1.059 0.000 0.643 67 A CB -1.074 17.645 19.000 -0.468 0.000 0.806 67 A HN 0.399 nan 8.150 nan 0.000 0.451 68 A N 0.593 123.268 122.820 -0.241 0.000 2.024 68 A HA -0.115 4.204 4.320 -0.003 0.000 0.220 68 A C 1.951 179.482 177.584 -0.088 0.000 1.164 68 A CA 1.439 53.413 52.037 -0.106 0.000 0.643 68 A CB -0.780 18.208 19.000 -0.019 0.000 0.806 68 A HN 1.130 nan 8.150 nan 0.000 0.451 69 I N -2.290 118.207 120.570 -0.122 0.000 3.735 69 I HA 0.174 4.342 4.170 -0.003 0.000 0.310 69 I C 0.550 176.668 176.117 0.001 0.000 1.270 69 I CA -0.112 61.161 61.300 -0.045 0.000 1.207 69 I CB -0.334 37.646 38.000 -0.034 0.000 1.013 69 I HN 0.284 nan 8.210 nan 0.000 0.452 70 E N 2.252 122.444 120.200 -0.013 0.000 2.480 70 E HA 0.148 4.496 4.350 -0.003 0.000 0.258 70 E C 1.300 177.938 176.600 0.063 0.000 0.984 70 E CA 0.993 57.442 56.400 0.082 0.000 0.930 70 E CB 0.189 29.950 29.700 0.102 0.000 0.936 70 E HN 0.611 nan 8.360 nan 0.000 0.466 71 G N 2.728 111.574 108.800 0.077 0.000 2.148 71 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.254 71 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.254 71 G C 0.312 175.242 174.900 0.050 0.000 0.981 71 G CA 0.083 45.217 45.100 0.058 0.000 0.670 71 G HN 0.896 nan 8.290 nan 0.000 0.528 72 A N 0.192 123.039 122.820 0.045 0.000 2.546 72 A HA 0.433 4.752 4.320 -0.003 0.000 0.243 72 A C 1.352 178.969 177.584 0.056 0.000 1.063 72 A CA 0.974 53.034 52.037 0.039 0.000 0.757 72 A CB 0.254 19.269 19.000 0.024 0.000 0.991 72 A HN 0.343 nan 8.150 nan 0.000 0.503 73 D N 0.942 121.388 120.400 0.077 0.000 2.149 73 D HA -0.001 4.638 4.640 -0.003 0.000 0.201 73 D C 0.230 176.596 176.300 0.110 0.000 0.972 73 D CA 1.486 55.566 54.000 0.133 0.000 0.835 73 D CB 0.125 41.028 40.800 0.171 0.000 0.966 73 D HN 0.292 nan 8.370 nan 0.000 0.476 74 V N 0.868 120.823 119.914 0.068 0.000 2.841 74 V HA 0.334 4.452 4.120 -0.003 0.000 0.310 74 V C -0.349 175.741 176.094 -0.007 0.000 1.090 74 V CA -0.797 61.517 62.300 0.023 0.000 0.930 74 V CB 3.031 34.906 31.823 0.087 0.000 1.014 74 V HN -0.256 nan 8.190 nan 0.000 0.425 75 V N 5.299 125.177 119.914 -0.061 0.000 2.483 75 V HA 0.547 4.666 4.120 -0.003 0.000 0.297 75 V C -0.542 175.504 176.094 -0.080 0.000 1.027 75 V CA -0.332 61.934 62.300 -0.055 0.000 0.855 75 V CB 1.760 33.546 31.823 -0.061 0.000 0.995 75 V HN 0.685 nan 8.190 nan 0.000 0.424 76 I N 4.959 125.508 120.570 -0.035 0.000 2.378 76 I HA 0.532 4.700 4.170 -0.003 0.000 0.291 76 I C -0.671 175.443 176.117 -0.005 0.000 0.992 76 I CA -0.920 60.360 61.300 -0.033 0.000 1.154 76 I CB 2.052 40.051 38.000 -0.003 0.000 1.315 76 I HN 0.249 nan 8.210 nan 0.000 0.448 77 V N 4.932 124.837 119.914 -0.015 0.000 2.334 77 V HA 0.240 4.358 4.120 -0.003 0.000 0.281 77 V C 0.816 176.922 176.094 0.020 0.000 1.016 77 V CA -0.267 62.039 62.300 0.011 0.000 0.832 77 V CB 1.287 33.106 31.823 -0.006 0.000 0.999 77 V HN 0.940 nan 8.190 nan 0.000 0.439 78 T N 0.797 115.374 114.554 0.038 0.000 3.040 78 T HA 0.359 4.707 4.350 -0.003 0.000 0.266 78 T C 0.807 175.531 174.700 0.040 0.000 1.005 78 T CA 0.436 62.557 62.100 0.035 0.000 0.906 78 T CB 0.459 69.344 68.868 0.029 0.000 1.082 78 T HN 0.759 nan 8.240 nan 0.000 0.531 79 A N 0.771 123.628 122.820 0.062 0.000 2.567 79 A HA 0.604 4.922 4.320 -0.003 0.000 0.240 79 A C 0.952 178.568 177.584 0.053 0.000 1.053 79 A CA 0.554 52.633 52.037 0.071 0.000 0.755 79 A CB -0.760 18.315 19.000 0.125 0.000 0.978 79 A HN 1.272 nan 8.150 nan 0.000 0.507 80 G N -0.341 108.482 108.800 0.038 0.000 2.320 80 G HA2 0.574 4.533 3.960 -0.003 0.000 0.297 80 G HA3 0.574 4.533 3.960 -0.003 0.000 0.297 80 G C -0.826 174.084 174.900 0.017 0.000 1.344 80 G CA 0.037 45.155 45.100 0.031 0.000 0.851 80 G HN 2.136 nan 8.290 nan 0.000 0.567 81 V N -1.728 118.196 119.914 0.016 0.000 2.769 81 V HA 0.952 5.071 4.120 -0.003 0.000 0.312 81 V C -2.346 173.753 176.094 0.009 0.000 1.061 81 V CA -2.128 60.177 62.300 0.007 0.000 0.931 81 V CB 1.816 33.642 31.823 0.006 0.000 1.010 81 V HN 0.807 nan 8.190 nan 0.000 0.433 82 P HA 0.358 nan 4.420 nan 0.000 0.275 82 P C -0.092 177.213 177.300 0.009 0.000 1.228 82 P CA -0.058 63.047 63.100 0.007 0.000 0.786 82 P CB 0.536 32.236 31.700 0.001 0.000 0.927 83 R N 0.522 121.029 120.500 0.012 0.000 2.446 83 R HA 0.468 4.806 4.340 -0.003 0.000 0.325 83 R C 0.613 176.918 176.300 0.008 0.000 0.997 83 R CA 0.461 56.568 56.100 0.012 0.000 1.010 83 R CB -1.761 28.548 30.300 0.014 0.000 0.946 83 R HN 0.866 nan 8.270 nan 0.000 0.422 91 D N 0.124 120.533 120.400 0.015 0.000 2.249 91 D HA 0.302 4.940 4.640 -0.003 0.000 0.205 91 D C 2.134 178.445 176.300 0.020 0.000 0.962 91 D CA 1.318 55.328 54.000 0.017 0.000 0.860 91 D CB -0.118 40.690 40.800 0.013 0.000 0.955 91 D HN 0.480 nan 8.370 nan 0.000 0.505 92 L N -0.274 120.961 121.223 0.019 0.000 2.012 92 L HA -0.032 4.307 4.340 -0.003 0.000 0.210 92 L C 2.376 179.265 176.870 0.031 0.000 1.073 92 L CA 1.470 56.323 54.840 0.023 0.000 0.748 92 L CB -0.516 41.556 42.059 0.021 0.000 0.891 92 L HN 0.281 nan 8.230 nan 0.000 0.431 93 L N 0.091 121.334 121.223 0.032 0.000 2.064 93 L HA -0.202 4.136 4.340 -0.003 0.000 0.216 93 L C 2.355 179.257 176.870 0.054 0.000 1.077 93 L CA 2.287 57.154 54.840 0.044 0.000 0.766 93 L CB -1.440 40.642 42.059 0.039 0.000 0.890 93 L HN 0.428 nan 8.230 nan 0.000 0.435 94 G N -1.108 107.718 108.800 0.044 0.000 2.402 94 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.216 94 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.216 94 G C 1.651 176.575 174.900 0.040 0.000 1.162 94 G CA 0.966 46.093 45.100 0.045 0.000 0.777 94 G HN 0.437 nan 8.290 nan 0.000 0.539 95 I N 0.761 121.350 120.570 0.031 0.000 2.286 95 I HA -0.118 4.051 4.170 -0.003 0.000 0.245 95 I C 2.394 178.529 176.117 0.031 0.000 1.104 95 I CA 0.743 62.058 61.300 0.025 0.000 1.397 95 I CB -0.142 37.869 38.000 0.019 0.000 1.072 95 I HN 0.058 nan 8.210 nan 0.000 0.417 96 N N 0.614 119.338 118.700 0.040 0.000 2.244 96 N HA -0.128 4.611 4.740 -0.003 0.000 0.183 96 N C 1.709 177.260 175.510 0.069 0.000 1.016 96 N CA 0.888 53.967 53.050 0.049 0.000 0.866 96 N CB -0.290 38.226 38.487 0.048 0.000 0.980 96 N HN 0.149 nan 8.380 nan 0.000 0.430 97 L N 1.875 123.151 121.223 0.089 0.000 2.046 97 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 97 L C 2.448 179.360 176.870 0.071 0.000 1.077 97 L CA 1.844 56.773 54.840 0.148 0.000 0.747 97 L CB -1.007 41.156 42.059 0.172 0.000 0.896 97 L HN 0.188 nan 8.230 nan 0.000 0.432 98 K N -1.248 119.161 120.400 0.015 0.000 2.103 98 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 98 K C 2.026 178.585 176.600 -0.069 0.000 1.048 98 K CA 1.944 58.198 56.287 -0.056 0.000 0.930 98 K CB -1.578 30.906 32.500 -0.027 0.000 0.716 98 K HN 0.296 nan 8.250 nan 0.000 0.444 99 V N 1.140 121.049 119.914 -0.008 0.000 2.295 99 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 99 V C 2.706 178.801 176.094 0.002 0.000 1.049 99 V CA 1.896 64.207 62.300 0.018 0.000 1.024 99 V CB -0.467 31.384 31.823 0.047 0.000 0.648 99 V HN 0.532 nan 8.190 nan 0.000 0.447 100 M N -0.468 119.146 119.600 0.022 0.000 2.202 100 M HA -0.194 4.284 4.480 -0.003 0.000 0.262 100 M C 2.127 178.383 176.300 -0.074 0.000 1.063 100 M CA 1.589 56.926 55.300 0.061 0.000 1.097 100 M CB -1.179 31.543 32.600 0.203 0.000 1.382 100 M HN 0.503 nan 8.290 nan 0.000 0.413 101 E N 0.143 120.098 120.200 -0.408 0.000 2.047 101 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 101 E C 2.021 178.369 176.600 -0.419 0.000 0.987 101 E CA 1.063 56.925 56.400 -0.898 0.000 0.799 101 E CB 0.133 29.207 29.700 -1.043 0.000 0.752 101 E HN 0.575 nan 8.360 nan 0.000 0.449 102 Q N -0.137 119.523 119.800 -0.235 0.000 2.050 102 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 102 Q C 2.344 178.214 176.000 -0.216 0.000 0.980 102 Q CA 1.700 57.418 55.803 -0.141 0.000 0.840 102 Q CB 0.034 28.792 28.738 0.032 0.000 0.898 102 Q HN 0.208 nan 8.270 nan 0.000 0.424 103 V N 0.581 120.436 119.914 -0.099 0.000 2.295 103 V HA -0.214 3.905 4.120 -0.003 0.000 0.246 103 V C 2.281 178.246 176.094 -0.215 0.000 1.049 103 V CA 1.976 64.212 62.300 -0.106 0.000 1.024 103 V CB -1.359 30.483 31.823 0.031 0.000 0.648 103 V HN 0.552 nan 8.190 nan 0.000 0.447 104 G N -0.121 108.598 108.800 -0.134 0.000 2.476 104 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.218 104 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.218 104 G C 1.768 176.565 174.900 -0.172 0.000 1.164 104 G CA 1.313 46.357 45.100 -0.094 0.000 0.768 104 G HN 0.636 nan 8.290 nan 0.000 0.560 105 A N 0.682 123.359 122.820 -0.239 0.000 1.933 105 A HA 0.168 4.487 4.320 -0.003 0.000 0.218 105 A C 2.707 180.089 177.584 -0.337 0.000 1.175 105 A CA 2.108 53.994 52.037 -0.250 0.000 0.628 105 A CB -0.981 17.875 19.000 -0.239 0.000 0.814 105 A HN 0.578 nan 8.150 nan 0.000 0.444 106 G N -0.138 108.310 108.800 -0.587 0.000 2.408 106 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.217 106 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.217 106 G C 1.510 176.240 174.900 -0.284 0.000 1.150 106 G CA 1.045 45.691 45.100 -0.756 0.000 0.776 106 G HN 0.479 nan 8.290 nan 0.000 0.542 107 I N 0.376 120.800 120.570 -0.242 0.000 2.252 107 I HA -0.111 4.058 4.170 -0.003 0.000 0.245 107 I C 2.672 178.730 176.117 -0.097 0.000 1.102 107 I CA 1.279 62.514 61.300 -0.108 0.000 1.385 107 I CB -0.189 37.751 38.000 -0.101 0.000 1.064 107 I HN 0.146 nan 8.210 nan 0.000 0.414 108 K N 1.736 122.057 120.400 -0.131 0.000 2.009 108 K HA -0.289 4.029 4.320 -0.003 0.000 0.210 108 K C 2.241 178.747 176.600 -0.157 0.000 1.049 108 K CA 1.983 58.197 56.287 -0.122 0.000 0.929 108 K CB -0.095 32.333 32.500 -0.120 0.000 0.714 108 K HN 0.112 nan 8.250 nan 0.000 0.440 109 K N -0.940 119.317 120.400 -0.239 0.000 2.025 109 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 109 K C 1.678 178.009 176.600 -0.449 0.000 1.049 109 K CA 1.685 57.723 56.287 -0.414 0.000 0.933 109 K CB -0.052 32.059 32.500 -0.648 0.000 0.714 109 K HN 0.205 nan 8.250 nan 0.000 0.438 110 Y N -1.473 118.784 120.300 -0.073 0.000 2.535 110 Y HA 0.362 4.911 4.550 -0.003 0.000 0.266 110 Y C 0.606 176.487 175.900 -0.031 0.000 1.088 110 Y CA 0.128 58.205 58.100 -0.039 0.000 1.285 110 Y CB 1.003 39.450 38.460 -0.021 0.000 1.166 110 Y HN 0.062 nan 8.280 nan 0.000 0.525 111 A N 0.651 123.519 122.820 0.080 0.000 3.308 111 A HA 0.373 4.691 4.320 -0.003 0.000 0.275 111 A C -2.015 175.570 177.584 0.003 0.000 0.950 111 A CA -0.900 51.163 52.037 0.043 0.000 0.987 111 A CB -0.056 18.967 19.000 0.038 0.000 1.146 111 A HN -0.009 nan 8.150 nan 0.000 0.488 112 P HA -0.094 nan 4.420 nan 0.000 0.223 112 P C 0.478 177.775 177.300 -0.006 0.000 1.151 112 P CA 1.088 64.174 63.100 -0.023 0.000 0.787 112 P CB 0.437 32.119 31.700 -0.030 0.000 0.788 113 E N -0.400 119.810 120.200 0.017 0.000 2.465 113 E HA 0.221 4.569 4.350 -0.003 0.000 0.191 113 E C 0.893 177.525 176.600 0.054 0.000 1.053 113 E CA -0.305 56.120 56.400 0.041 0.000 0.869 113 E CB -0.105 29.631 29.700 0.059 0.000 0.977 113 E HN 0.181 nan 8.360 nan 0.000 0.483 114 A N 1.002 123.834 122.820 0.021 0.000 2.386 114 A HA 0.222 4.540 4.320 -0.003 0.000 0.248 114 A C -0.325 177.238 177.584 -0.034 0.000 1.082 114 A CA -0.382 51.657 52.037 0.004 0.000 0.789 114 A CB 0.023 19.009 19.000 -0.023 0.000 1.025 114 A HN 0.139 nan 8.150 nan 0.000 0.490 115 F N 2.959 122.690 119.950 -0.364 0.000 2.445 115 F HA 0.453 4.979 4.527 -0.002 0.000 0.359 115 F C -0.172 175.452 175.800 -0.293 0.000 1.101 115 F CA -0.375 57.309 58.000 -0.527 0.000 1.177 115 F CB 0.637 38.845 39.000 -1.320 0.000 1.110 115 F HN 0.231 nan 8.300 nan 0.000 0.522 116 V N 8.372 127.932 119.914 -0.590 0.000 2.417 116 V HA 0.377 4.496 4.120 -0.003 0.000 0.291 116 V C 0.021 175.756 176.094 -0.598 0.000 1.024 116 V CA -0.738 61.298 62.300 -0.441 0.000 0.861 116 V CB 1.493 33.163 31.823 -0.256 0.000 0.985 116 V HN 0.541 nan 8.190 nan 0.000 0.436 117 I N 4.455 124.767 120.570 -0.431 0.000 2.355 117 I HA 0.341 4.509 4.170 -0.003 0.000 0.288 117 I C -0.043 175.973 176.117 -0.168 0.000 0.999 117 I CA -0.167 60.941 61.300 -0.320 0.000 1.163 117 I CB 1.444 39.305 38.000 -0.230 0.000 1.316 117 I HN 0.608 nan 8.210 nan 0.000 0.454 118 C N 7.163 126.380 119.300 -0.138 0.000 2.435 118 C HA 0.483 4.941 4.460 -0.003 0.000 0.375 118 C C 1.397 176.364 174.990 -0.038 0.000 1.281 118 C CA -0.186 58.783 59.018 -0.083 0.000 1.963 118 C CB -0.298 27.381 27.740 -0.101 0.000 2.490 118 C HN 0.847 nan 8.230 nan 0.000 0.557 119 I N 2.572 123.136 120.570 -0.010 0.000 4.124 119 I HA 0.043 4.212 4.170 -0.003 0.000 0.311 119 I C 1.166 177.302 176.117 0.032 0.000 1.259 119 I CA 0.265 61.578 61.300 0.021 0.000 1.315 119 I CB -0.453 37.566 38.000 0.032 0.000 1.223 119 I HN 0.591 nan 8.210 nan 0.000 0.441 120 T N 3.652 118.221 114.554 0.025 0.000 2.867 120 T HA -0.061 4.287 4.350 -0.003 0.000 0.290 120 T C 0.266 174.988 174.700 0.036 0.000 1.025 120 T CA 0.466 62.585 62.100 0.032 0.000 1.146 120 T CB -0.138 68.750 68.868 0.032 0.000 1.024 120 T HN 0.155 nan 8.240 nan 0.000 0.519 121 N N 3.873 122.599 118.700 0.043 0.000 2.495 121 N HA 0.307 5.045 4.740 -0.003 0.000 0.280 121 N C -2.429 173.105 175.510 0.041 0.000 1.168 121 N CA -1.652 51.426 53.050 0.047 0.000 0.978 121 N CB 1.030 39.551 38.487 0.057 0.000 1.191 121 N HN 0.356 nan 8.380 nan 0.000 0.497 122 P HA 0.024 nan 4.420 nan 0.000 0.276 122 P C 1.041 178.352 177.300 0.019 0.000 1.243 122 P CA -0.371 62.748 63.100 0.032 0.000 0.768 122 P CB 1.050 32.761 31.700 0.019 0.000 0.856 123 L N 3.478 124.709 121.223 0.014 0.000 2.017 123 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 123 L C 1.314 178.168 176.870 -0.027 0.000 1.073 123 L CA 2.128 56.964 54.840 -0.007 0.000 0.745 123 L CB -0.948 41.098 42.059 -0.022 0.000 0.894 123 L HN 0.319 nan 8.230 nan 0.000 0.432 124 D N 0.137 120.512 120.400 -0.043 0.000 2.144 124 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 124 D C 2.036 178.318 176.300 -0.031 0.000 0.984 124 D CA 1.463 55.437 54.000 -0.044 0.000 0.834 124 D CB 0.325 41.078 40.800 -0.077 0.000 0.955 124 D HN 0.487 nan 8.370 nan 0.000 0.465 125 A N 0.590 123.396 122.820 -0.024 0.000 1.935 125 A HA -0.034 4.284 4.320 -0.003 0.000 0.214 125 A C 2.148 179.815 177.584 0.139 0.000 1.178 125 A CA 0.563 52.618 52.037 0.030 0.000 0.640 125 A CB -0.129 18.874 19.000 0.005 0.000 0.825 125 A HN 0.029 nan 8.150 nan 0.000 0.447 126 M N -0.534 119.103 119.600 0.062 0.000 2.175 126 M HA -0.060 4.419 4.480 -0.003 0.000 0.264 126 M C 2.187 178.476 176.300 -0.018 0.000 1.063 126 M CA 1.200 56.531 55.300 0.053 0.000 1.119 126 M CB -1.222 31.400 32.600 0.036 0.000 1.377 126 M HN 0.313 nan 8.290 nan 0.000 0.415 127 V N -0.922 118.933 119.914 -0.098 0.000 2.548 127 V HA -0.223 3.896 4.120 -0.003 0.000 0.249 127 V C 2.045 177.837 176.094 -0.503 0.000 1.055 127 V CA 1.497 63.622 62.300 -0.292 0.000 1.065 127 V CB -0.424 31.193 31.823 -0.342 0.000 0.681 127 V HN 0.635 nan 8.190 nan 0.000 0.462 128 W N 1.023 121.974 121.300 -0.582 0.000 2.379 128 W HA -0.097 4.561 4.660 -0.003 0.000 0.307 128 W C 2.323 178.661 176.519 -0.301 0.000 1.200 128 W CA 2.472 59.558 57.345 -0.433 0.000 1.297 128 W CB -0.522 28.849 29.460 -0.147 0.000 1.140 128 W HN 0.259 nan 8.180 nan 0.000 0.507 129 A N 0.427 123.135 122.820 -0.186 0.000 1.902 129 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 129 A C 1.976 179.261 177.584 -0.498 0.000 1.181 129 A CA 1.889 53.595 52.037 -0.551 0.000 0.623 129 A CB -1.272 17.640 19.000 -0.146 0.000 0.818 129 A HN 0.455 nan 8.150 nan 0.000 0.443 130 L N -0.448 120.659 121.223 -0.194 0.000 2.083 130 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 130 L C 2.484 179.258 176.870 -0.161 0.000 1.083 130 L CA 2.423 57.217 54.840 -0.076 0.000 0.752 130 L CB -0.618 41.397 42.059 -0.074 0.000 0.899 130 L HN 0.533 nan 8.230 nan 0.000 0.433 131 Q N 0.076 119.715 119.800 -0.268 0.000 2.050 131 Q HA -0.257 4.081 4.340 -0.003 0.000 0.202 131 Q C 2.234 178.098 176.000 -0.226 0.000 0.980 131 Q CA 2.004 57.683 55.803 -0.205 0.000 0.840 131 Q CB -0.066 28.586 28.738 -0.144 0.000 0.898 131 Q HN 0.569 nan 8.270 nan 0.000 0.424 132 K N -0.595 119.558 120.400 -0.411 0.000 2.025 132 K HA -0.102 4.217 4.320 -0.003 0.000 0.207 132 K C 2.156 178.581 176.600 -0.292 0.000 1.049 132 K CA 1.284 57.306 56.287 -0.441 0.000 0.933 132 K CB -0.222 31.832 32.500 -0.743 0.000 0.714 132 K HN 0.117 nan 8.250 nan 0.000 0.438 133 F N 1.322 121.145 119.950 -0.212 0.000 2.126 133 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 133 F C 2.780 178.493 175.800 -0.146 0.000 1.096 133 F CA 1.516 59.419 58.000 -0.162 0.000 1.255 133 F CB -1.028 37.883 39.000 -0.148 0.000 0.997 133 F HN 0.076 nan 8.300 nan 0.000 0.479 134 S N -0.846 114.875 115.700 0.035 0.000 2.436 134 S HA 0.200 4.669 4.470 -0.003 0.000 0.228 134 S C 2.022 176.591 174.600 -0.052 0.000 1.014 134 S CA 0.636 58.816 58.200 -0.032 0.000 0.950 134 S CB -0.514 62.650 63.200 -0.060 0.000 0.784 134 S HN 0.610 nan 8.310 nan 0.000 0.504 135 G N 0.584 109.348 108.800 -0.061 0.000 2.168 135 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.263 135 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.263 135 G C -0.107 174.763 174.900 -0.050 0.000 0.977 135 G CA 0.395 45.461 45.100 -0.058 0.000 0.659 135 G HN 0.500 nan 8.290 nan 0.000 0.533 136 L N 1.495 122.683 121.223 -0.058 0.000 2.439 136 L HA 0.456 4.794 4.340 -0.003 0.000 0.269 136 L C -1.458 175.382 176.870 -0.050 0.000 1.179 136 L CA -1.640 53.166 54.840 -0.057 0.000 0.828 136 L CB 0.135 42.151 42.059 -0.072 0.000 1.106 136 L HN -0.079 nan 8.230 nan 0.000 0.467 137 P HA 0.006 nan 4.420 nan 0.000 0.264 137 P C -0.083 177.174 177.300 -0.073 0.000 1.183 137 P CA 0.069 63.137 63.100 -0.053 0.000 0.763 137 P CB 0.539 32.179 31.700 -0.101 0.000 0.807 138 A N 3.509 126.356 122.820 0.045 0.000 1.978 138 A HA -0.233 4.086 4.320 -0.003 0.000 0.220 138 A C 1.751 179.411 177.584 0.127 0.000 1.170 138 A CA 2.015 54.123 52.037 0.118 0.000 0.636 138 A CB -1.726 17.340 19.000 0.109 0.000 0.810 138 A HN 0.823 nan 8.150 nan 0.000 0.448 139 H N -1.908 117.227 119.070 0.108 0.000 2.561 139 H HA 0.159 4.713 4.556 -0.002 0.000 0.278 139 H C 1.023 176.487 175.328 0.226 0.000 1.014 139 H CA 1.304 57.435 56.048 0.138 0.000 1.211 139 H CB 0.142 29.965 29.762 0.102 0.000 1.365 139 H HN 0.211 nan 8.280 nan 0.000 0.594 140 K N 0.840 121.132 120.400 -0.180 0.000 2.373 140 K HA 0.263 4.582 4.320 -0.003 0.000 0.202 140 K C -0.644 175.932 176.600 -0.041 0.000 1.025 140 K CA -0.040 56.252 56.287 0.010 0.000 1.115 140 K CB 1.558 33.972 32.500 -0.143 0.000 0.858 140 K HN 0.180 nan 8.250 nan 0.000 0.525 141 V N 2.140 122.048 119.914 -0.009 0.000 2.482 141 V HA 0.345 4.464 4.120 -0.003 0.000 0.295 141 V C -0.289 175.847 176.094 0.071 0.000 1.026 141 V CA -1.087 61.169 62.300 -0.073 0.000 0.856 141 V CB 1.813 33.609 31.823 -0.045 0.000 1.001 141 V HN -0.002 nan 8.190 nan 0.000 0.424 142 V N 1.808 121.668 119.914 -0.091 0.000 3.102 142 V HA 1.074 5.193 4.120 -0.003 0.000 0.312 142 V C 0.175 176.245 176.094 -0.040 0.000 1.135 142 V CA -0.603 61.735 62.300 0.063 0.000 1.022 142 V CB 2.095 33.959 31.823 0.067 0.000 1.056 142 V HN 0.874 nan 8.190 nan 0.000 0.436 143 G N 2.001 110.824 108.800 0.038 0.000 2.415 143 G HA2 0.564 4.522 3.960 -0.003 0.000 0.327 143 G HA3 0.564 4.522 3.960 -0.003 0.000 0.327 143 G C -0.528 174.380 174.900 0.014 0.000 1.182 143 G CA -0.840 44.255 45.100 -0.009 0.000 0.924 143 G HN 0.786 nan 8.290 nan 0.000 0.470 144 M N 2.747 122.351 119.600 0.007 0.000 2.184 144 M HA 0.506 4.984 4.480 -0.003 0.000 0.351 144 M C 0.391 176.717 176.300 0.044 0.000 1.395 144 M CA -0.025 55.297 55.300 0.037 0.000 1.117 144 M CB 0.811 33.440 32.600 0.047 0.000 1.708 144 M HN 0.668 nan 8.290 nan 0.000 0.468 145 A N 4.239 127.082 122.820 0.038 0.000 1.485 145 A HA 0.296 4.614 4.320 -0.003 0.000 0.211 145 A C 1.428 179.073 177.584 0.101 0.000 1.759 145 A CA 0.500 52.547 52.037 0.017 0.000 1.385 145 A CB -1.050 17.763 19.000 -0.311 0.000 1.293 145 A HN 0.728 nan 8.150 nan 0.000 0.400 146 G N 0.344 109.163 108.800 0.032 0.000 2.469 146 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.220 146 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.220 146 G C 1.419 176.369 174.900 0.083 0.000 1.136 146 G CA 1.809 46.941 45.100 0.053 0.000 0.759 146 G HN 0.494 nan 8.290 nan 0.000 0.562 147 V N 0.480 120.440 119.914 0.076 0.000 2.407 147 V HA -0.126 3.993 4.120 -0.003 0.000 0.248 147 V C 2.653 178.795 176.094 0.081 0.000 1.055 147 V CA 1.631 63.974 62.300 0.070 0.000 1.049 147 V CB -0.331 31.531 31.823 0.066 0.000 0.662 147 V HN 0.376 nan 8.190 nan 0.000 0.455 148 L N 0.277 121.564 121.223 0.107 0.000 2.005 148 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 148 L C 2.160 179.084 176.870 0.090 0.000 1.072 148 L CA 2.054 56.949 54.840 0.091 0.000 0.744 148 L CB -0.958 41.168 42.059 0.112 0.000 0.895 148 L HN 0.283 nan 8.230 nan 0.000 0.433 149 D N -0.947 119.549 120.400 0.160 0.000 2.123 149 D HA -0.211 4.428 4.640 -0.003 0.000 0.196 149 D C 2.326 178.728 176.300 0.170 0.000 0.992 149 D CA 1.560 55.655 54.000 0.159 0.000 0.833 149 D CB -0.155 40.775 40.800 0.216 0.000 0.954 149 D HN 0.482 nan 8.370 nan 0.000 0.455 150 S N 0.478 116.274 115.700 0.159 0.000 2.356 150 S HA -0.148 4.320 4.470 -0.003 0.000 0.223 150 S C 2.129 176.789 174.600 0.100 0.000 1.032 150 S CA 1.681 59.973 58.200 0.154 0.000 1.005 150 S CB -0.167 63.088 63.200 0.092 0.000 0.867 150 S HN 0.227 nan 8.310 nan 0.000 0.449 151 A N 2.060 124.912 122.820 0.054 0.000 1.883 151 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 151 A C 2.346 179.902 177.584 -0.046 0.000 1.186 151 A CA 1.605 53.649 52.037 0.012 0.000 0.624 151 A CB -0.740 18.259 19.000 -0.002 0.000 0.822 151 A HN 0.653 nan 8.150 nan 0.000 0.444 152 R N -2.033 118.406 120.500 -0.102 0.000 2.073 152 R HA -0.100 4.238 4.340 -0.003 0.000 0.234 152 R C 2.065 178.014 176.300 -0.585 0.000 1.134 152 R CA 1.473 57.331 56.100 -0.404 0.000 0.952 152 R CB -0.540 29.589 30.300 -0.286 0.000 0.850 152 R HN 0.562 nan 8.270 nan 0.000 0.433 153 F N 2.114 121.905 119.950 -0.265 0.000 2.102 153 F HA -0.120 4.406 4.527 -0.003 0.000 0.298 153 F C 2.119 177.903 175.800 -0.026 0.000 1.105 153 F CA 1.441 59.414 58.000 -0.045 0.000 1.239 153 F CB -0.404 38.640 39.000 0.073 0.000 0.991 153 F HN -0.144 nan 8.300 nan 0.000 0.474 154 R N -1.516 119.034 120.500 0.084 0.000 2.081 154 R HA -0.242 4.096 4.340 -0.003 0.000 0.235 154 R C 2.186 178.518 176.300 0.053 0.000 1.131 154 R CA 1.871 57.983 56.100 0.019 0.000 0.960 154 R CB -1.004 29.308 30.300 0.018 0.000 0.856 154 R HN 0.397 nan 8.270 nan 0.000 0.436 155 Y N 0.864 121.101 120.300 -0.104 0.000 2.114 155 Y HA -0.244 4.305 4.550 -0.003 0.000 0.284 155 Y C 1.780 177.705 175.900 0.041 0.000 1.143 155 Y CA 1.404 59.450 58.100 -0.090 0.000 1.135 155 Y CB -0.408 37.929 38.460 -0.205 0.000 0.980 155 Y HN -0.121 nan 8.280 nan 0.000 0.499 156 F N 0.175 120.087 119.950 -0.062 0.000 2.120 156 F HA -0.251 4.275 4.527 -0.003 0.000 0.300 156 F C 2.317 178.027 175.800 -0.150 0.000 1.095 156 F CA 1.278 59.199 58.000 -0.132 0.000 1.249 156 F CB -1.510 37.529 39.000 0.065 0.000 0.995 156 F HN 0.109 nan 8.300 nan 0.000 0.480 157 L N -0.199 121.108 121.223 0.140 0.000 2.093 157 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 157 L C 2.636 179.501 176.870 -0.008 0.000 1.085 157 L CA 1.444 56.294 54.840 0.017 0.000 0.755 157 L CB -0.860 41.302 42.059 0.171 0.000 0.904 157 L HN 0.249 nan 8.230 nan 0.000 0.435 158 S N -0.756 114.949 115.700 0.009 0.000 2.402 158 S HA -0.193 4.275 4.470 -0.003 0.000 0.229 158 S C 1.754 176.324 174.600 -0.050 0.000 1.021 158 S CA 1.045 59.267 58.200 0.037 0.000 0.974 158 S CB -0.298 62.914 63.200 0.019 0.000 0.800 158 S HN 0.459 nan 8.310 nan 0.000 0.484 159 E N 0.803 120.884 120.200 -0.199 0.000 2.107 159 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 159 E C 2.154 178.666 176.600 -0.147 0.000 0.982 159 E CA 1.169 57.455 56.400 -0.190 0.000 0.809 159 E CB -0.142 29.393 29.700 -0.274 0.000 0.756 159 E HN 0.603 nan 8.360 nan 0.000 0.459 160 E N 0.399 120.460 120.200 -0.230 0.000 2.051 160 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 160 E C 1.288 177.722 176.600 -0.277 0.000 0.991 160 E CA 1.363 57.555 56.400 -0.348 0.000 0.799 160 E CB -0.140 29.180 29.700 -0.633 0.000 0.748 160 E HN 0.163 nan 8.360 nan 0.000 0.449 161 F N 0.170 120.143 119.950 0.038 0.000 2.776 161 F HA 0.266 4.791 4.527 -0.002 0.000 0.300 161 F C 0.845 176.609 175.800 -0.060 0.000 1.116 161 F CA 0.281 58.296 58.000 0.025 0.000 1.375 161 F CB -0.554 38.556 39.000 0.182 0.000 1.109 161 F HN -0.042 nan 8.300 nan 0.000 0.585 162 N N 1.096 119.853 118.700 0.094 0.000 2.714 162 N HA -0.177 4.561 4.740 -0.003 0.000 0.253 162 N C -0.728 174.816 175.510 0.057 0.000 1.024 162 N CA 0.823 53.894 53.050 0.035 0.000 0.726 162 N CB -1.034 37.445 38.487 -0.014 0.000 0.908 162 N HN 0.209 nan 8.380 nan 0.000 0.542 163 V N -2.998 116.986 119.914 0.116 0.000 3.046 163 V HA 0.758 4.877 4.120 -0.003 0.000 0.316 163 V C 0.859 177.008 176.094 0.092 0.000 1.104 163 V CA -0.534 61.831 62.300 0.108 0.000 1.006 163 V CB 1.724 33.644 31.823 0.162 0.000 1.058 163 V HN 0.287 nan 8.190 nan 0.000 0.440 164 S N 0.801 116.546 115.700 0.075 0.000 2.558 164 S HA 0.065 4.534 4.470 -0.003 0.000 0.291 164 S C 1.267 175.913 174.600 0.076 0.000 1.306 164 S CA 0.056 58.296 58.200 0.067 0.000 1.056 164 S CB 0.962 64.194 63.200 0.053 0.000 0.836 164 S HN 1.990 nan 8.310 nan 0.000 0.504 165 V N 2.618 122.578 119.914 0.077 0.000 2.594 165 V HA -0.094 4.025 4.120 -0.003 0.000 0.253 165 V C 1.886 178.016 176.094 0.060 0.000 1.069 165 V CA 1.970 64.318 62.300 0.080 0.000 1.082 165 V CB -1.118 30.764 31.823 0.098 0.000 0.680 165 V HN 0.911 nan 8.190 nan 0.000 0.469 166 E N 0.420 120.650 120.200 0.051 0.000 2.274 166 E HA -0.125 4.224 4.350 -0.003 0.000 0.194 166 E C 1.197 177.817 176.600 0.035 0.000 0.996 166 E CA 1.144 57.567 56.400 0.038 0.000 0.840 166 E CB -0.136 29.583 29.700 0.032 0.000 0.772 166 E HN 0.681 nan 8.360 nan 0.000 0.491 167 D N 0.510 120.936 120.400 0.044 0.000 2.340 167 D HA 0.046 4.684 4.640 -0.003 0.000 0.217 167 D C -0.230 176.093 176.300 0.037 0.000 1.081 167 D CA 0.218 54.241 54.000 0.039 0.000 0.842 167 D CB 0.866 41.695 40.800 0.050 0.000 0.934 167 D HN -0.071 nan 8.370 nan 0.000 0.511 168 V N 0.917 120.857 119.914 0.043 0.000 2.435 168 V HA 0.357 4.476 4.120 -0.003 0.000 0.290 168 V C 0.401 176.496 176.094 0.001 0.000 1.030 168 V CA -0.309 62.011 62.300 0.033 0.000 0.881 168 V CB 1.983 33.843 31.823 0.061 0.000 0.983 168 V HN -0.123 nan 8.190 nan 0.000 0.445 169 T N 4.180 118.722 114.554 -0.020 0.000 2.841 169 T HA 0.701 5.050 4.350 -0.003 0.000 0.283 169 T C -0.475 174.190 174.700 -0.059 0.000 1.000 169 T CA -0.483 61.606 62.100 -0.018 0.000 0.977 169 T CB 1.818 70.690 68.868 0.007 0.000 0.979 169 T HN 0.773 nan 8.240 nan 0.000 0.446 170 V N 0.438 120.318 119.914 -0.058 0.000 2.914 170 V HA 0.853 4.971 4.120 -0.003 0.000 0.314 170 V C -1.413 174.754 176.094 0.121 0.000 1.084 170 V CA -1.247 61.004 62.300 -0.082 0.000 0.963 170 V CB 2.026 33.629 31.823 -0.367 0.000 1.025 170 V HN 0.804 nan 8.190 nan 0.000 0.432 171 F N 2.940 122.938 119.950 0.081 0.000 2.403 171 F HA 0.817 5.342 4.527 -0.003 0.000 0.355 171 F C -0.705 175.208 175.800 0.187 0.000 1.119 171 F CA -0.481 57.606 58.000 0.146 0.000 1.007 171 F CB 1.641 40.769 39.000 0.212 0.000 1.194 171 F HN 0.503 nan 8.300 nan 0.000 0.443 172 V N 7.431 127.326 119.914 -0.033 0.000 2.483 172 V HA 0.439 4.558 4.120 -0.003 0.000 0.297 172 V C -0.323 175.748 176.094 -0.040 0.000 1.027 172 V CA -0.726 61.626 62.300 0.086 0.000 0.855 172 V CB 1.718 33.622 31.823 0.135 0.000 0.995 172 V HN 0.632 nan 8.190 nan 0.000 0.424 173 L N 3.771 125.044 121.223 0.085 0.000 2.334 173 L HA 0.958 5.297 4.340 -0.003 0.000 0.270 173 L C 1.044 177.954 176.870 0.067 0.000 1.018 173 L CA 0.224 55.110 54.840 0.077 0.000 0.811 173 L CB 1.655 43.825 42.059 0.185 0.000 1.271 173 L HN 0.915 nan 8.230 nan 0.000 0.443 174 G N 0.689 109.504 108.800 0.025 0.000 2.542 174 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.235 174 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.235 174 G C -0.081 174.778 174.900 -0.069 0.000 1.286 174 G CA -0.337 44.732 45.100 -0.050 0.000 0.904 174 G HN 1.062 nan 8.290 nan 0.000 0.577 175 G N -2.213 106.531 108.800 -0.093 0.000 2.990 175 G HA2 0.641 4.600 3.960 -0.003 0.000 0.208 175 G HA3 0.641 4.600 3.960 -0.003 0.000 0.208 175 G C -0.406 174.448 174.900 -0.076 0.000 1.334 175 G CA -0.106 44.893 45.100 -0.168 0.000 1.024 175 G HN 0.844 nan 8.290 nan 0.000 0.574 176 H N -0.624 118.450 119.070 0.005 0.000 2.546 176 H HA 0.495 5.049 4.556 -0.002 0.000 0.365 176 H C 1.295 176.624 175.328 0.002 0.000 1.220 176 H CA 0.360 56.414 56.048 0.011 0.000 1.386 176 H CB 0.677 30.447 29.762 0.014 0.000 1.510 176 H HN 1.089 nan 8.280 nan 0.000 0.591 177 G N 1.690 110.578 108.800 0.147 0.000 2.574 177 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.286 177 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.286 177 G C 0.860 175.784 174.900 0.040 0.000 1.212 177 G CA 0.565 45.706 45.100 0.068 0.000 0.979 177 G HN 0.628 nan 8.290 nan 0.000 0.557 178 D N 0.822 121.235 120.400 0.022 0.000 2.309 178 D HA -0.023 4.615 4.640 -0.003 0.000 0.212 178 D C 2.631 178.931 176.300 -0.001 0.000 0.968 178 D CA 1.727 55.731 54.000 0.007 0.000 0.882 178 D CB -0.193 40.607 40.800 -0.001 0.000 0.918 178 D HN 0.585 nan 8.370 nan 0.000 0.503 179 S N -0.658 115.040 115.700 -0.002 0.000 2.593 179 S HA 0.024 4.492 4.470 -0.003 0.000 0.217 179 S C 0.878 175.467 174.600 -0.017 0.000 0.966 179 S CA -0.401 57.782 58.200 -0.029 0.000 0.914 179 S CB -0.064 63.105 63.200 -0.051 0.000 0.776 179 S HN 0.102 nan 8.310 nan 0.000 0.523 180 M N 2.401 122.012 119.600 0.018 0.000 2.228 180 M HA 0.290 4.769 4.480 -0.003 0.000 0.351 180 M C -1.391 174.941 176.300 0.052 0.000 1.233 180 M CA 0.040 55.365 55.300 0.042 0.000 1.129 180 M CB 0.965 33.602 32.600 0.063 0.000 1.604 180 M HN 0.067 nan 8.290 nan 0.000 0.457 181 V N 7.418 127.384 119.914 0.086 0.000 2.315 181 V HA 0.360 4.479 4.120 -0.003 0.000 0.265 181 V C -2.252 173.949 176.094 0.178 0.000 1.019 181 V CA -1.273 61.101 62.300 0.124 0.000 0.824 181 V CB 0.421 32.342 31.823 0.163 0.000 1.072 181 V HN 0.725 nan 8.190 nan 0.000 0.448 182 P HA 0.368 nan 4.420 nan 0.000 0.279 182 P C -0.969 176.493 177.300 0.269 0.000 1.239 182 P CA -0.431 62.837 63.100 0.279 0.000 0.789 182 P CB 2.025 33.881 31.700 0.259 0.000 0.933 183 L N 2.767 124.193 121.223 0.338 0.000 2.324 183 L HA 0.365 4.703 4.340 -0.003 0.000 0.274 183 L C 1.535 178.521 176.870 0.192 0.000 1.012 183 L CA -0.295 54.657 54.840 0.186 0.000 0.859 183 L CB 0.530 42.630 42.059 0.068 0.000 1.224 183 L HN 0.441 nan 8.230 nan 0.000 0.429 184 A N 4.214 127.134 122.820 0.167 0.000 1.940 184 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 184 A C 2.193 179.837 177.584 0.099 0.000 1.176 184 A CA 1.725 53.867 52.037 0.176 0.000 0.631 184 A CB -0.397 18.704 19.000 0.168 0.000 0.814 184 A HN 0.812 nan 8.150 nan 0.000 0.446 185 R N -2.575 117.937 120.500 0.020 0.000 2.189 185 R HA -0.097 4.241 4.340 -0.003 0.000 0.223 185 R C 0.422 176.798 176.300 0.128 0.000 1.092 185 R CA 1.364 57.457 56.100 -0.011 0.000 0.989 185 R CB -0.353 29.856 30.300 -0.152 0.000 0.876 185 R HN 0.448 nan 8.270 nan 0.000 0.457 186 Y N 1.171 121.425 120.300 -0.076 0.000 2.658 186 Y HA 0.425 4.973 4.550 -0.003 0.000 0.276 186 Y C -0.157 175.763 175.900 0.034 0.000 1.167 186 Y CA -1.366 56.671 58.100 -0.105 0.000 1.230 186 Y CB 0.509 38.720 38.460 -0.415 0.000 1.144 186 Y HN -0.040 nan 8.280 nan 0.000 0.529 187 S N 0.144 115.947 115.700 0.171 0.000 2.482 187 S HA 0.696 5.164 4.470 -0.003 0.000 0.303 187 S C 0.201 174.810 174.600 0.016 0.000 1.091 187 S CA -0.572 57.670 58.200 0.070 0.000 1.057 187 S CB 2.178 65.377 63.200 -0.002 0.000 1.031 187 S HN 0.310 nan 8.310 nan 0.000 0.485 188 T N -1.291 113.251 114.554 -0.020 0.000 2.883 188 T HA 0.710 5.059 4.350 -0.003 0.000 0.301 188 T C -1.221 173.442 174.700 -0.062 0.000 1.158 188 T CA -0.733 61.336 62.100 -0.051 0.000 1.007 188 T CB 1.048 69.886 68.868 -0.049 0.000 1.186 188 T HN 0.267 nan 8.240 nan 0.000 0.499 189 V N 2.090 121.927 119.914 -0.127 0.000 2.378 189 V HA 0.676 4.794 4.120 -0.003 0.000 0.288 189 V C 1.012 177.035 176.094 -0.117 0.000 1.016 189 V CA -0.051 62.179 62.300 -0.116 0.000 0.840 189 V CB 0.177 31.872 31.823 -0.213 0.000 0.994 189 V HN 1.814 nan 8.190 nan 0.000 0.431 190 A N 4.207 126.996 122.820 -0.053 0.000 2.799 190 A HA -0.022 4.297 4.320 -0.003 0.000 0.287 190 A C 1.785 179.329 177.584 -0.067 0.000 1.484 190 A CA 1.478 53.489 52.037 -0.044 0.000 0.813 190 A CB -1.534 17.449 19.000 -0.029 0.000 1.009 190 A HN 2.571 nan 8.150 nan 0.000 0.545 191 G N -2.551 106.207 108.800 -0.071 0.000 2.213 191 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.236 191 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.236 191 G C 0.136 174.978 174.900 -0.097 0.000 0.991 191 G CA 0.173 45.230 45.100 -0.073 0.000 0.629 191 G HN 1.483 nan 8.290 nan 0.000 0.517 192 I N 3.774 124.256 120.570 -0.147 0.000 2.312 192 I HA 0.310 4.478 4.170 -0.003 0.000 0.291 192 I C -1.698 174.312 176.117 -0.179 0.000 1.031 192 I CA -2.197 58.984 61.300 -0.197 0.000 1.293 192 I CB 1.225 39.027 38.000 -0.330 0.000 1.403 192 I HN -0.059 nan 8.210 nan 0.000 0.484 193 P HA 0.123 nan 4.420 nan 0.000 0.274 193 P C 0.821 178.071 177.300 -0.083 0.000 1.237 193 P CA -0.337 62.724 63.100 -0.065 0.000 0.793 193 P CB 1.250 32.941 31.700 -0.015 0.000 0.977 194 L N 1.694 122.906 121.223 -0.017 0.000 2.079 194 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 194 L C -0.572 176.314 176.870 0.028 0.000 1.081 194 L CA 1.934 56.794 54.840 0.033 0.000 0.752 194 L CB -2.207 39.934 42.059 0.137 0.000 0.896 194 L HN 0.344 nan 8.230 nan 0.000 0.433 195 P HA -0.112 nan 4.420 nan 0.000 0.218 195 P C 0.859 178.142 177.300 -0.028 0.000 1.149 195 P CA 1.165 64.271 63.100 0.010 0.000 0.817 195 P CB 0.045 31.748 31.700 0.006 0.000 0.785 196 D N -1.042 119.313 120.400 -0.075 0.000 2.183 196 D HA -0.057 4.581 4.640 -0.003 0.000 0.203 196 D C 1.979 178.167 176.300 -0.186 0.000 0.969 196 D CA 0.855 54.783 54.000 -0.120 0.000 0.842 196 D CB -0.631 40.079 40.800 -0.150 0.000 0.957 196 D HN 0.161 nan 8.370 nan 0.000 0.484 197 L N 0.281 121.356 121.223 -0.246 0.000 2.046 197 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 197 L C 2.469 179.304 176.870 -0.058 0.000 1.077 197 L CA 0.592 55.216 54.840 -0.360 0.000 0.747 197 L CB -0.443 41.348 42.059 -0.447 0.000 0.896 197 L HN -0.045 nan 8.230 nan 0.000 0.432 198 V N 0.128 120.069 119.914 0.046 0.000 2.287 198 V HA -0.350 3.769 4.120 -0.003 0.000 0.248 198 V C 2.574 178.706 176.094 0.063 0.000 1.053 198 V CA 1.984 64.344 62.300 0.101 0.000 1.027 198 V CB -0.587 31.292 31.823 0.093 0.000 0.646 198 V HN 0.435 nan 8.190 nan 0.000 0.447 199 K N -0.627 119.780 120.400 0.013 0.000 2.103 199 K HA -0.153 4.166 4.320 -0.003 0.000 0.207 199 K C 2.025 178.635 176.600 0.016 0.000 1.048 199 K CA 1.716 58.007 56.287 0.006 0.000 0.930 199 K CB -0.141 32.345 32.500 -0.023 0.000 0.716 199 K HN 0.402 nan 8.250 nan 0.000 0.444 200 M N -1.199 118.395 119.600 -0.011 0.000 2.595 200 M HA 0.074 4.552 4.480 -0.003 0.000 0.248 200 M C 0.861 177.285 176.300 0.207 0.000 1.119 200 M CA 0.887 56.209 55.300 0.037 0.000 1.079 200 M CB 0.940 33.462 32.600 -0.129 0.000 1.472 200 M HN 0.420 nan 8.290 nan 0.000 0.501 201 G N -1.263 107.667 108.800 0.216 0.000 2.131 201 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.223 201 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.223 201 G C 0.130 175.253 174.900 0.371 0.000 0.990 201 G CA -0.193 45.052 45.100 0.243 0.000 0.671 201 G HN 0.491 nan 8.290 nan 0.000 0.521 202 W N 0.288 121.655 121.300 0.112 0.000 2.584 202 W HA 0.461 5.120 4.660 -0.002 0.000 0.264 202 W C 1.560 178.273 176.519 0.324 0.000 1.264 202 W CA 1.327 58.795 57.345 0.205 0.000 1.306 202 W CB 0.085 29.621 29.460 0.127 0.000 1.110 202 W HN 0.443 nan 8.180 nan 0.000 0.606 203 T N -1.917 112.925 114.554 0.481 0.000 2.661 203 T HA 0.423 4.771 4.350 -0.003 0.000 0.305 203 T C -0.736 174.082 174.700 0.198 0.000 1.441 203 T CA -0.303 61.967 62.100 0.283 0.000 0.999 203 T CB 0.552 69.572 68.868 0.253 0.000 1.650 203 T HN -0.234 nan 8.240 nan 0.000 0.489 204 S N 0.731 116.505 115.700 0.124 0.000 2.664 204 S HA 0.465 4.933 4.470 -0.003 0.000 0.304 204 S C 0.917 175.569 174.600 0.087 0.000 1.099 204 S CA -0.444 57.812 58.200 0.095 0.000 1.003 204 S CB 1.702 64.939 63.200 0.062 0.000 1.092 204 S HN 0.724 nan 8.310 nan 0.000 0.525 205 Q N 0.716 120.560 119.800 0.073 0.000 2.135 205 Q HA -0.134 4.205 4.340 -0.003 0.000 0.204 205 Q C 1.109 177.138 176.000 0.049 0.000 0.981 205 Q CA 2.289 58.131 55.803 0.065 0.000 0.856 205 Q CB -0.563 28.206 28.738 0.051 0.000 0.902 205 Q HN 0.815 nan 8.270 nan 0.000 0.425 206 D N -0.349 120.073 120.400 0.035 0.000 2.144 206 D HA -0.110 4.529 4.640 -0.003 0.000 0.200 206 D C 1.553 177.859 176.300 0.011 0.000 0.978 206 D CA 1.088 55.099 54.000 0.019 0.000 0.833 206 D CB 0.010 40.817 40.800 0.012 0.000 0.961 206 D HN 0.325 nan 8.370 nan 0.000 0.470 207 K N 0.047 120.456 120.400 0.015 0.000 2.155 207 K HA -0.076 4.243 4.320 -0.003 0.000 0.203 207 K C 1.945 178.549 176.600 0.006 0.000 1.052 207 K CA 0.206 56.490 56.287 -0.005 0.000 0.948 207 K CB -0.029 32.464 32.500 -0.011 0.000 0.728 207 K HN 0.012 nan 8.250 nan 0.000 0.448 208 L N 1.937 123.190 121.223 0.050 0.000 2.017 208 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 208 L C 1.304 178.213 176.870 0.065 0.000 1.073 208 L CA 1.971 56.869 54.840 0.097 0.000 0.745 208 L CB -0.550 41.596 42.059 0.147 0.000 0.894 208 L HN 0.095 nan 8.230 nan 0.000 0.432 209 D N 0.242 120.666 120.400 0.039 0.000 2.133 209 D HA -0.206 4.432 4.640 -0.003 0.000 0.195 209 D C 2.286 178.572 176.300 -0.023 0.000 0.997 209 D CA 2.105 56.111 54.000 0.011 0.000 0.840 209 D CB -0.102 40.704 40.800 0.009 0.000 0.947 209 D HN 0.501 nan 8.370 nan 0.000 0.452 210 K N 0.768 121.149 120.400 -0.032 0.000 2.097 210 K HA -0.019 4.300 4.320 -0.003 0.000 0.205 210 K C 2.235 178.773 176.600 -0.103 0.000 1.050 210 K CA 0.867 57.114 56.287 -0.066 0.000 0.938 210 K CB -1.000 31.458 32.500 -0.069 0.000 0.718 210 K HN 0.203 nan 8.250 nan 0.000 0.442 211 I N 0.387 120.912 120.570 -0.075 0.000 2.226 211 I HA -0.234 3.935 4.170 -0.003 0.000 0.245 211 I C 2.487 178.533 176.117 -0.118 0.000 1.100 211 I CA 1.338 62.600 61.300 -0.063 0.000 1.374 211 I CB -0.255 37.803 38.000 0.097 0.000 1.057 211 I HN 0.248 nan 8.210 nan 0.000 0.413 212 I N 0.262 120.725 120.570 -0.178 0.000 2.163 212 I HA -0.335 3.834 4.170 -0.003 0.000 0.243 212 I C 2.671 178.677 176.117 -0.185 0.000 1.085 212 I CA 1.404 62.513 61.300 -0.318 0.000 1.347 212 I CB -0.342 37.544 38.000 -0.191 0.000 1.044 212 I HN 0.287 nan 8.210 nan 0.000 0.408 213 Q N 1.176 120.908 119.800 -0.113 0.000 2.079 213 Q HA -0.191 4.148 4.340 -0.003 0.000 0.200 213 Q C 2.227 178.181 176.000 -0.076 0.000 0.974 213 Q CA 1.546 57.302 55.803 -0.078 0.000 0.840 213 Q CB -0.294 28.406 28.738 -0.063 0.000 0.898 213 Q HN 0.237 nan 8.270 nan 0.000 0.430 214 R N -0.939 119.490 120.500 -0.118 0.000 2.105 214 R HA -0.134 4.205 4.340 -0.003 0.000 0.239 214 R C 1.780 178.110 176.300 0.051 0.000 1.135 214 R CA 1.859 57.871 56.100 -0.145 0.000 0.967 214 R CB -0.245 29.780 30.300 -0.458 0.000 0.861 214 R HN 0.335 nan 8.270 nan 0.000 0.442 215 T N 0.225 114.842 114.554 0.105 0.000 2.777 215 T HA -0.076 4.273 4.350 -0.003 0.000 0.266 215 T C 1.724 176.462 174.700 0.063 0.000 1.040 215 T CA 1.191 63.390 62.100 0.165 0.000 1.141 215 T CB -0.131 68.699 68.868 -0.062 0.000 0.868 215 T HN 0.359 nan 8.240 nan 0.000 0.444 216 R N 1.207 121.709 120.500 0.003 0.000 2.091 216 R HA -0.083 4.256 4.340 -0.003 0.000 0.238 216 R C 1.474 177.786 176.300 0.019 0.000 1.136 216 R CA 1.455 57.564 56.100 0.014 0.000 0.959 216 R CB -0.222 30.076 30.300 -0.004 0.000 0.856 216 R HN 0.346 nan 8.270 nan 0.000 0.437 217 D N -0.634 119.774 120.400 0.013 0.000 2.328 217 D HA 0.046 4.684 4.640 -0.003 0.000 0.221 217 D C 1.561 177.875 176.300 0.023 0.000 1.072 217 D CA 0.331 54.336 54.000 0.007 0.000 0.850 217 D CB 0.300 41.094 40.800 -0.009 0.000 0.922 217 D HN 0.332 nan 8.370 nan 0.000 0.516 218 G N 1.123 109.955 108.800 0.054 0.000 2.446 218 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 218 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 218 G C 1.655 176.573 174.900 0.031 0.000 1.168 218 G CA 1.001 46.161 45.100 0.100 0.000 0.771 218 G HN 0.375 nan 8.290 nan 0.000 0.551 219 G N 1.009 109.785 108.800 -0.040 0.000 2.418 219 G HA2 0.051 4.010 3.960 -0.003 0.000 0.217 219 G HA3 0.051 4.010 3.960 -0.003 0.000 0.217 219 G C 2.054 176.944 174.900 -0.016 0.000 1.158 219 G CA 1.540 46.605 45.100 -0.058 0.000 0.771 219 G HN 0.672 nan 8.290 nan 0.000 0.545 220 A N 0.499 123.314 122.820 -0.009 0.000 1.969 220 A HA 0.016 4.335 4.320 -0.003 0.000 0.218 220 A C 2.123 179.713 177.584 0.009 0.000 1.169 220 A CA 1.925 53.963 52.037 0.002 0.000 0.635 220 A CB -0.402 18.599 19.000 0.001 0.000 0.810 220 A HN 0.489 nan 8.150 nan 0.000 0.445 221 E N -0.151 120.058 120.200 0.015 0.000 2.077 221 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 221 E C 1.760 178.376 176.600 0.026 0.000 0.989 221 E CA 1.343 57.755 56.400 0.021 0.000 0.800 221 E CB -0.121 29.600 29.700 0.034 0.000 0.746 221 E HN 0.514 nan 8.360 nan 0.000 0.452 222 I N 0.832 121.419 120.570 0.028 0.000 2.202 222 I HA -0.210 3.959 4.170 -0.003 0.000 0.242 222 I C 2.554 178.689 176.117 0.030 0.000 1.091 222 I CA 0.713 62.029 61.300 0.027 0.000 1.368 222 I CB -1.231 36.779 38.000 0.017 0.000 1.058 222 I HN 0.089 nan 8.210 nan 0.000 0.410 223 V N 1.638 121.568 119.914 0.027 0.000 2.282 223 V HA -0.271 3.847 4.120 -0.003 0.000 0.249 223 V C 2.738 178.847 176.094 0.025 0.000 1.057 223 V CA 2.250 64.567 62.300 0.029 0.000 1.032 223 V CB -1.620 30.216 31.823 0.021 0.000 0.645 223 V HN 0.541 nan 8.190 nan 0.000 0.447 224 G N -0.671 108.141 108.800 0.019 0.000 2.450 224 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 224 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 224 G C 1.554 176.465 174.900 0.019 0.000 1.130 224 G CA 1.139 46.248 45.100 0.016 0.000 0.760 224 G HN 0.491 nan 8.290 nan 0.000 0.557 225 L N -0.553 120.684 121.223 0.024 0.000 2.102 225 L HA 0.204 4.542 4.340 -0.003 0.000 0.202 225 L C 2.766 179.656 176.870 0.034 0.000 1.076 225 L CA 0.298 55.154 54.840 0.026 0.000 0.761 225 L CB -0.279 41.797 42.059 0.027 0.000 0.921 225 L HN 0.133 nan 8.230 nan 0.000 0.444 226 L N -0.836 120.413 121.223 0.044 0.000 2.240 226 L HA -0.099 4.240 4.340 -0.003 0.000 0.211 226 L C 1.623 178.521 176.870 0.046 0.000 1.106 226 L CA 0.690 55.565 54.840 0.058 0.000 0.793 226 L CB -0.258 41.853 42.059 0.088 0.000 0.927 226 L HN 0.263 nan 8.230 nan 0.000 0.446 227 K N -1.430 118.991 120.400 0.036 0.000 4.770 227 K HA -0.332 3.986 4.320 -0.003 0.000 0.417 227 K C 1.628 178.243 176.600 0.025 0.000 0.474 227 K CA 2.070 58.373 56.287 0.026 0.000 1.797 227 K CB -1.708 30.805 32.500 0.021 0.000 1.001 227 K HN 0.526 nan 8.250 nan 0.000 0.567 228 T N -1.947 112.625 114.554 0.029 0.000 3.054 228 T HA 0.299 4.647 4.350 -0.003 0.000 0.259 228 T C 0.898 175.611 174.700 0.022 0.000 1.092 228 T CA 1.027 63.140 62.100 0.021 0.000 1.121 228 T CB 0.719 69.598 68.868 0.018 0.000 0.912 228 T HN 0.533 nan 8.240 nan 0.000 0.489 229 G N 0.550 109.374 108.800 0.041 0.000 2.753 229 G HA2 0.547 4.505 3.960 -0.003 0.000 0.303 229 G HA3 0.547 4.505 3.960 -0.003 0.000 0.303 229 G C -1.064 173.878 174.900 0.069 0.000 1.242 229 G CA -0.170 44.956 45.100 0.042 0.000 0.810 229 G HN 0.625 nan 8.290 nan 0.000 0.515 230 S N -1.108 114.645 115.700 0.089 0.000 2.806 230 S HA 0.820 5.289 4.470 -0.003 0.000 0.315 230 S C 0.337 175.032 174.600 0.159 0.000 1.127 230 S CA 0.116 58.370 58.200 0.091 0.000 0.918 230 S CB 1.264 64.497 63.200 0.056 0.000 1.240 230 S HN 1.994 nan 8.310 nan 0.000 0.552 231 A N 0.294 123.165 122.820 0.085 0.000 2.498 231 A HA 0.522 4.841 4.320 -0.003 0.000 0.239 231 A C 0.239 177.890 177.584 0.112 0.000 1.068 231 A CA -0.119 51.936 52.037 0.029 0.000 0.766 231 A CB -0.836 18.151 19.000 -0.021 0.000 1.003 231 A HN 1.420 nan 8.150 nan 0.000 0.497 232 F N -1.810 118.072 119.950 -0.114 0.000 2.883 232 F HA 0.268 4.794 4.527 -0.003 0.000 0.351 232 F C 1.070 176.746 175.800 -0.206 0.000 0.970 232 F CA -0.322 57.565 58.000 -0.189 0.000 1.130 232 F CB -0.095 38.745 39.000 -0.266 0.000 1.015 232 F HN 0.431 nan 8.300 nan 0.000 0.585 233 Y N 2.081 122.188 120.300 -0.322 0.000 2.153 233 Y HA 0.152 4.700 4.550 -0.003 0.000 0.289 233 Y C 2.774 178.621 175.900 -0.088 0.000 1.127 233 Y CA 1.662 59.657 58.100 -0.174 0.000 1.131 233 Y CB -0.993 37.303 38.460 -0.273 0.000 0.995 233 Y HN 0.206 nan 8.280 nan 0.000 0.505 234 A N -0.049 122.798 122.820 0.045 0.000 1.930 234 A HA -0.056 4.263 4.320 -0.003 0.000 0.217 234 A C -0.282 177.320 177.584 0.029 0.000 1.175 234 A CA 1.241 53.286 52.037 0.014 0.000 0.627 234 A CB -1.718 17.261 19.000 -0.034 0.000 0.815 234 A HN 0.280 nan 8.150 nan 0.000 0.443 235 P HA -0.074 nan 4.420 nan 0.000 0.216 235 P C 1.763 179.101 177.300 0.063 0.000 1.153 235 P CA 1.874 65.005 63.100 0.051 0.000 0.848 235 P CB -0.091 31.642 31.700 0.056 0.000 0.787 236 A N 0.241 123.104 122.820 0.072 0.000 1.877 236 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 236 A C 2.346 179.975 177.584 0.075 0.000 1.186 236 A CA 2.149 54.234 52.037 0.080 0.000 0.620 236 A CB -1.647 17.413 19.000 0.101 0.000 0.822 236 A HN 0.176 nan 8.150 nan 0.000 0.443 237 A N -0.515 122.350 122.820 0.074 0.000 1.940 237 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 237 A C 2.448 180.064 177.584 0.053 0.000 1.176 237 A CA 2.207 54.279 52.037 0.058 0.000 0.631 237 A CB -0.861 18.166 19.000 0.045 0.000 0.814 237 A HN 0.460 nan 8.150 nan 0.000 0.446 238 S N -0.293 115.440 115.700 0.055 0.000 2.355 238 S HA -0.007 4.461 4.470 -0.003 0.000 0.222 238 S C 2.333 176.974 174.600 0.067 0.000 1.031 238 S CA 1.165 59.400 58.200 0.059 0.000 0.993 238 S CB -0.471 62.766 63.200 0.062 0.000 0.859 238 S HN 0.807 nan 8.310 nan 0.000 0.453 239 A N 1.655 124.514 122.820 0.066 0.000 1.930 239 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 239 A C 1.992 179.622 177.584 0.077 0.000 1.175 239 A CA 1.018 53.093 52.037 0.064 0.000 0.627 239 A CB -0.573 18.457 19.000 0.049 0.000 0.815 239 A HN 0.397 nan 8.150 nan 0.000 0.443 240 I N -0.006 120.607 120.570 0.071 0.000 2.286 240 I HA -0.244 3.925 4.170 -0.003 0.000 0.248 240 I C 2.600 178.765 176.117 0.080 0.000 1.115 240 I CA 1.826 63.170 61.300 0.073 0.000 1.392 240 I CB -1.278 36.756 38.000 0.057 0.000 1.065 240 I HN 0.585 nan 8.210 nan 0.000 0.418 241 Q N 0.504 120.349 119.800 0.074 0.000 2.084 241 Q HA -0.220 4.119 4.340 -0.003 0.000 0.202 241 Q C 2.367 178.430 176.000 0.104 0.000 0.978 241 Q CA 1.657 57.504 55.803 0.074 0.000 0.844 241 Q CB 0.038 28.813 28.738 0.061 0.000 0.898 241 Q HN 0.408 nan 8.270 nan 0.000 0.426 242 M N -0.307 119.371 119.600 0.131 0.000 2.086 242 M HA -0.173 4.305 4.480 -0.003 0.000 0.261 242 M C 2.302 178.772 176.300 0.282 0.000 1.067 242 M CA 1.632 57.054 55.300 0.203 0.000 1.116 242 M CB -0.269 32.454 32.600 0.204 0.000 1.348 242 M HN 0.336 nan 8.290 nan 0.000 0.407 243 A N -0.074 122.891 122.820 0.242 0.000 1.902 243 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 243 A C 1.983 179.700 177.584 0.222 0.000 1.181 243 A CA 1.668 53.870 52.037 0.275 0.000 0.623 243 A CB -0.657 18.451 19.000 0.179 0.000 0.818 243 A HN 0.512 nan 8.150 nan 0.000 0.443 244 E N -0.694 119.592 120.200 0.142 0.000 2.072 244 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 244 E C 2.283 178.927 176.600 0.073 0.000 0.985 244 E CA 1.078 57.534 56.400 0.093 0.000 0.801 244 E CB -0.157 29.579 29.700 0.060 0.000 0.750 244 E HN 0.574 nan 8.360 nan 0.000 0.452 245 S N -0.121 115.627 115.700 0.079 0.000 2.370 245 S HA -0.217 4.252 4.470 -0.003 0.000 0.226 245 S C 1.859 176.461 174.600 0.003 0.000 1.033 245 S CA 1.212 59.436 58.200 0.039 0.000 1.011 245 S CB -0.300 62.931 63.200 0.052 0.000 0.852 245 S HN 0.400 nan 8.310 nan 0.000 0.457 246 Y N 1.617 121.840 120.300 -0.129 0.000 2.114 246 Y HA -0.027 4.521 4.550 -0.003 0.000 0.284 246 Y C 1.904 177.721 175.900 -0.139 0.000 1.143 246 Y CA 1.818 59.753 58.100 -0.276 0.000 1.135 246 Y CB -0.391 37.750 38.460 -0.532 0.000 0.980 246 Y HN 0.233 nan 8.280 nan 0.000 0.499 247 L N -0.053 121.188 121.223 0.031 0.000 2.217 247 L HA -0.129 4.209 4.340 -0.003 0.000 0.211 247 L C 1.804 178.622 176.870 -0.086 0.000 1.107 247 L CA 1.357 56.185 54.840 -0.020 0.000 0.783 247 L CB -0.273 41.848 42.059 0.103 0.000 0.919 247 L HN 0.132 nan 8.230 nan 0.000 0.442 248 K N -0.811 119.548 120.400 -0.069 0.000 2.358 248 K HA 0.017 4.336 4.320 -0.003 0.000 0.197 248 K C -0.077 176.470 176.600 -0.088 0.000 1.025 248 K CA -0.030 56.220 56.287 -0.062 0.000 1.104 248 K CB 0.341 32.825 32.500 -0.026 0.000 0.855 248 K HN -0.027 nan 8.250 nan 0.000 0.531 249 D N 1.702 122.016 120.400 -0.143 0.000 2.686 249 D HA -0.198 4.441 4.640 -0.003 0.000 0.235 249 D C 0.527 176.776 176.300 -0.084 0.000 1.160 249 D CA 0.795 54.707 54.000 -0.146 0.000 0.645 249 D CB -0.677 40.035 40.800 -0.147 0.000 1.039 249 D HN 0.195 nan 8.370 nan 0.000 0.423 250 K N 0.566 120.929 120.400 -0.061 0.000 2.314 250 K HA -0.030 4.288 4.320 -0.003 0.000 0.198 250 K C 0.487 177.073 176.600 -0.024 0.000 1.045 250 K CA 0.472 56.739 56.287 -0.033 0.000 0.988 250 K CB 0.262 32.753 32.500 -0.016 0.000 0.783 250 K HN 0.125 nan 8.250 nan 0.000 0.484 251 K N 1.094 121.478 120.400 -0.027 0.000 3.117 251 K HA -0.156 4.162 4.320 -0.003 0.000 0.269 251 K C -0.853 175.747 176.600 0.001 0.000 1.098 251 K CA 0.574 56.852 56.287 -0.015 0.000 0.785 251 K CB -1.682 30.807 32.500 -0.018 0.000 1.242 251 K HN 0.191 nan 8.250 nan 0.000 0.491 252 R N 0.181 120.687 120.500 0.009 0.000 2.679 252 R HA 0.181 4.520 4.340 -0.003 0.000 0.268 252 R C 0.563 176.878 176.300 0.025 0.000 1.044 252 R CA -0.332 55.779 56.100 0.019 0.000 1.105 252 R CB 0.417 30.735 30.300 0.030 0.000 0.989 252 R HN -0.019 nan 8.270 nan 0.000 0.447 253 V N 5.350 125.278 119.914 0.023 0.000 2.385 253 V HA 0.303 4.422 4.120 -0.003 0.000 0.269 253 V C 0.402 176.509 176.094 0.021 0.000 1.043 253 V CA -0.245 62.069 62.300 0.024 0.000 0.906 253 V CB 0.508 32.344 31.823 0.023 0.000 0.995 253 V HN 0.417 nan 8.190 nan 0.000 0.467 254 L N 7.490 128.729 121.223 0.028 0.000 2.408 254 L HA 0.533 4.872 4.340 -0.003 0.000 0.268 254 L C -2.593 174.286 176.870 0.014 0.000 0.986 254 L CA -1.878 52.979 54.840 0.028 0.000 0.820 254 L CB 3.293 45.389 42.059 0.062 0.000 1.303 254 L HN 0.367 nan 8.230 nan 0.000 0.411 255 P HA 0.164 nan 4.420 nan 0.000 0.280 255 P C -0.845 176.468 177.300 0.022 0.000 1.300 255 P CA -0.118 62.965 63.100 -0.028 0.000 0.785 255 P CB 1.263 32.922 31.700 -0.068 0.000 0.874 256 V N 0.955 120.896 119.914 0.045 0.000 3.102 256 V HA 0.896 5.015 4.120 -0.003 0.000 0.312 256 V C -0.605 175.539 176.094 0.083 0.000 1.135 256 V CA -1.631 60.712 62.300 0.071 0.000 1.022 256 V CB 1.906 33.796 31.823 0.110 0.000 1.056 256 V HN 0.481 nan 8.190 nan 0.000 0.436 257 A N 2.125 125.008 122.820 0.105 0.000 2.347 257 A HA 0.896 5.214 4.320 -0.003 0.000 0.287 257 A C 0.319 178.082 177.584 0.298 0.000 1.199 257 A CA 0.271 52.410 52.037 0.170 0.000 0.851 257 A CB -0.316 18.779 19.000 0.158 0.000 1.118 257 A HN 2.282 nan 8.150 nan 0.000 0.525 258 A N 2.395 125.305 122.820 0.149 0.000 2.413 258 A HA 0.650 4.969 4.320 -0.003 0.000 0.307 258 A C -0.202 177.052 177.584 -0.550 0.000 1.087 258 A CA -0.652 51.340 52.037 -0.076 0.000 0.750 258 A CB 0.858 19.867 19.000 0.016 0.000 1.296 258 A HN 0.868 nan 8.150 nan 0.000 0.423 259 Q N 1.604 120.810 119.800 -0.991 0.000 2.281 259 Q HA 0.360 4.698 4.340 -0.003 0.000 0.267 259 Q C -1.014 174.833 176.000 -0.255 0.000 1.053 259 Q CA 0.023 55.350 55.803 -0.794 0.000 0.905 259 Q CB 0.155 28.550 28.738 -0.570 0.000 1.195 259 Q HN 0.657 nan 8.270 nan 0.000 0.398 260 L N 3.185 124.337 121.223 -0.119 0.000 2.371 260 L HA 0.230 4.568 4.340 -0.003 0.000 0.272 260 L C 0.377 177.260 176.870 0.021 0.000 1.124 260 L CA -0.272 54.577 54.840 0.014 0.000 0.816 260 L CB 1.246 43.368 42.059 0.104 0.000 1.129 260 L HN 0.762 nan 8.230 nan 0.000 0.448 261 S N -0.088 115.633 115.700 0.035 0.000 2.399 261 S HA 0.552 5.020 4.470 -0.003 0.000 0.198 261 S C 0.422 175.042 174.600 0.033 0.000 1.294 261 S CA -0.011 58.209 58.200 0.032 0.000 1.237 261 S CB 0.967 64.179 63.200 0.021 0.000 1.286 261 S HN 1.077 nan 8.310 nan 0.000 0.404 262 G N 0.857 109.686 108.800 0.049 0.000 2.428 262 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.199 262 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.199 262 G C -0.162 174.759 174.900 0.035 0.000 1.005 262 G CA -0.634 44.489 45.100 0.038 0.000 0.671 262 G HN 0.582 nan 8.290 nan 0.000 0.485 263 Q N -0.188 119.635 119.800 0.039 0.000 2.300 263 Q HA 0.512 4.851 4.340 -0.003 0.000 0.280 263 Q C 0.492 176.564 176.000 0.120 0.000 1.033 263 Q CA 0.309 56.094 55.803 -0.031 0.000 0.903 263 Q CB -0.086 28.648 28.738 -0.006 0.000 1.195 263 Q HN 0.614 nan 8.270 nan 0.000 0.386 264 Y N 0.289 120.583 120.300 -0.010 0.000 4.604 264 Y HA -0.296 4.253 4.550 -0.002 0.000 0.230 264 Y C 1.204 177.150 175.900 0.077 0.000 1.066 264 Y CA 1.059 59.127 58.100 -0.054 0.000 1.990 264 Y CB -1.942 36.384 38.460 -0.223 0.000 1.619 264 Y HN 0.991 nan 8.280 nan 0.000 0.649 265 G N -1.367 107.531 108.800 0.163 0.000 2.147 265 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.244 265 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.244 265 G C -0.284 174.708 174.900 0.154 0.000 1.005 265 G CA -0.052 45.129 45.100 0.135 0.000 0.713 265 G HN 0.702 nan 8.290 nan 0.000 0.515 266 V N 0.108 120.133 119.914 0.185 0.000 2.555 266 V HA 0.729 4.847 4.120 -0.003 0.000 0.302 266 V C 0.241 176.399 176.094 0.107 0.000 1.038 266 V CA -0.718 61.675 62.300 0.154 0.000 0.887 266 V CB 1.942 33.888 31.823 0.204 0.000 0.991 266 V HN 0.301 nan 8.190 nan 0.000 0.434 267 K N 1.709 122.155 120.400 0.077 0.000 2.435 267 K HA 0.448 4.767 4.320 -0.003 0.000 0.251 267 K C -0.771 175.871 176.600 0.071 0.000 0.954 267 K CA -0.833 55.493 56.287 0.064 0.000 0.820 267 K CB 1.736 34.269 32.500 0.055 0.000 1.292 267 K HN 0.720 nan 8.250 nan 0.000 0.436 268 D N 0.918 121.366 120.400 0.080 0.000 2.811 268 D HA -0.222 4.416 4.640 -0.003 0.000 0.231 268 D C -0.550 175.873 176.300 0.205 0.000 1.157 268 D CA 1.326 55.407 54.000 0.135 0.000 0.716 268 D CB -0.601 40.279 40.800 0.132 0.000 1.077 268 D HN 0.461 nan 8.370 nan 0.000 0.428 269 M N -0.503 119.182 119.600 0.141 0.000 2.484 269 M HA 0.312 4.790 4.480 -0.003 0.000 0.289 269 M C -1.304 175.064 176.300 0.112 0.000 1.206 269 M CA -0.775 54.605 55.300 0.134 0.000 0.892 269 M CB 2.065 34.659 32.600 -0.011 0.000 1.712 269 M HN -0.111 nan 8.290 nan 0.000 0.462 270 Y N 2.131 122.487 120.300 0.092 0.000 2.335 270 Y HA 0.515 5.064 4.550 -0.002 0.000 0.331 270 Y C -0.406 175.486 175.900 -0.013 0.000 1.094 270 Y CA -0.057 58.086 58.100 0.071 0.000 1.253 270 Y CB 0.980 39.507 38.460 0.112 0.000 1.203 270 Y HN 0.314 nan 8.280 nan 0.000 0.508 271 V N 2.260 122.217 119.914 0.073 0.000 2.888 271 V HA 0.458 4.576 4.120 -0.003 0.000 0.309 271 V C 0.108 176.227 176.094 0.042 0.000 1.114 271 V CA -1.322 60.987 62.300 0.014 0.000 0.940 271 V CB 2.062 33.874 31.823 -0.018 0.000 1.021 271 V HN 0.915 nan 8.190 nan 0.000 0.426 272 G N 2.529 111.333 108.800 0.006 0.000 2.346 272 G HA2 0.499 4.458 3.960 -0.003 0.000 0.275 272 G HA3 0.499 4.458 3.960 -0.003 0.000 0.275 272 G C -0.326 174.593 174.900 0.031 0.000 1.190 272 G CA 0.299 45.405 45.100 0.011 0.000 1.015 272 G HN 1.219 nan 8.290 nan 0.000 0.441 273 V N 0.603 120.541 119.914 0.040 0.000 2.971 273 V HA 0.742 4.861 4.120 -0.003 0.000 0.309 273 V C -2.659 173.440 176.094 0.008 0.000 1.130 273 V CA -2.935 59.393 62.300 0.047 0.000 0.964 273 V CB 2.539 34.452 31.823 0.150 0.000 1.029 273 V HN 0.501 nan 8.190 nan 0.000 0.427 274 P HA 0.292 nan 4.420 nan 0.000 0.267 274 P C -0.184 177.134 177.300 0.031 0.000 1.209 274 P CA 0.687 63.740 63.100 -0.077 0.000 0.763 274 P CB 0.642 32.225 31.700 -0.195 0.000 0.816 275 T N -0.239 114.340 114.554 0.041 0.000 2.906 275 T HA 0.433 4.781 4.350 -0.003 0.000 0.295 275 T C -0.404 174.331 174.700 0.059 0.000 1.061 275 T CA -0.845 61.295 62.100 0.068 0.000 1.000 275 T CB 0.984 69.907 68.868 0.093 0.000 1.103 275 T HN 0.039 nan 8.240 nan 0.000 0.486 276 V N 3.401 123.348 119.914 0.054 0.000 2.432 276 V HA 0.364 4.483 4.120 -0.003 0.000 0.271 276 V C -0.161 175.962 176.094 0.048 0.000 1.046 276 V CA -0.780 61.544 62.300 0.041 0.000 0.945 276 V CB 0.511 32.348 31.823 0.024 0.000 0.992 276 V HN 0.730 nan 8.190 nan 0.000 0.471 277 I N 4.770 125.366 120.570 0.043 0.000 2.339 277 I HA 0.718 4.887 4.170 -0.003 0.000 0.290 277 I C 0.671 176.774 176.117 -0.024 0.000 0.994 277 I CA 0.277 61.596 61.300 0.032 0.000 1.191 277 I CB 1.024 39.068 38.000 0.072 0.000 1.343 277 I HN 0.733 nan 8.210 nan 0.000 0.458 278 G N 3.676 112.437 108.800 -0.066 0.000 3.021 278 G HA2 0.542 4.500 3.960 -0.003 0.000 0.290 278 G HA3 0.542 4.500 3.960 -0.003 0.000 0.290 278 G C 0.424 175.174 174.900 -0.250 0.000 1.291 278 G CA 0.123 45.148 45.100 -0.124 0.000 0.834 278 G HN 0.495 nan 8.290 nan 0.000 0.564 279 A N -0.698 121.925 122.820 -0.328 0.000 2.172 279 A HA 0.032 4.351 4.320 -0.003 0.000 0.216 279 A C 1.664 179.042 177.584 -0.343 0.000 1.154 279 A CA 1.758 53.446 52.037 -0.582 0.000 0.701 279 A CB -0.324 18.449 19.000 -0.378 0.000 0.789 279 A HN 0.429 nan 8.150 nan 0.000 0.465 280 N N -1.048 117.600 118.700 -0.087 0.000 2.235 280 N HA 0.343 5.082 4.740 -0.003 0.000 0.209 280 N C 0.852 176.526 175.510 0.273 0.000 1.122 280 N CA 1.125 54.244 53.050 0.114 0.000 0.845 280 N CB 0.296 38.812 38.487 0.049 0.000 1.004 280 N HN 0.568 nan 8.380 nan 0.000 0.499 281 G N -0.449 108.451 108.800 0.167 0.000 2.496 281 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.243 281 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.243 281 G C -0.692 174.312 174.900 0.173 0.000 1.176 281 G CA -0.174 44.989 45.100 0.104 0.000 0.940 281 G HN 0.126 nan 8.290 nan 0.000 0.573 282 V N 2.124 122.222 119.914 0.308 0.000 2.409 282 V HA 0.240 4.358 4.120 -0.003 0.000 0.270 282 V C 1.352 177.530 176.094 0.140 0.000 1.019 282 V CA 1.643 64.072 62.300 0.215 0.000 1.066 282 V CB 0.701 32.656 31.823 0.219 0.000 1.021 282 V HN 0.711 nan 8.190 nan 0.000 0.476 283 E N 3.824 124.069 120.200 0.076 0.000 2.307 283 E HA 0.176 4.524 4.350 -0.003 0.000 0.195 283 E C 0.936 177.543 176.600 0.012 0.000 0.975 283 E CA 0.065 56.477 56.400 0.021 0.000 0.878 283 E CB 0.791 30.494 29.700 0.004 0.000 0.845 283 E HN 0.561 nan 8.360 nan 0.000 0.488 284 R N 0.867 121.386 120.500 0.031 0.000 2.535 284 R HA 0.381 4.719 4.340 -0.003 0.000 0.274 284 R C -1.734 174.595 176.300 0.048 0.000 1.090 284 R CA -0.403 55.713 56.100 0.027 0.000 0.930 284 R CB 1.304 31.615 30.300 0.018 0.000 1.223 284 R HN -0.074 nan 8.270 nan 0.000 0.441 285 I N 5.479 126.079 120.570 0.050 0.000 2.336 285 I HA 0.326 4.494 4.170 -0.003 0.000 0.292 285 I C 0.225 176.391 176.117 0.081 0.000 0.991 285 I CA -0.740 60.608 61.300 0.080 0.000 1.227 285 I CB 1.705 39.760 38.000 0.091 0.000 1.366 285 I HN 0.474 nan 8.210 nan 0.000 0.466 286 I N 6.154 126.796 120.570 0.120 0.000 2.396 286 I HA 0.152 4.321 4.170 -0.003 0.000 0.289 286 I C 0.304 176.519 176.117 0.163 0.000 1.056 286 I CA 0.004 61.381 61.300 0.129 0.000 1.365 286 I CB 0.716 38.815 38.000 0.165 0.000 1.407 286 I HN 0.617 nan 8.210 nan 0.000 0.509 287 E N 8.031 128.234 120.200 0.005 0.000 2.145 287 E HA 0.518 4.867 4.350 -0.003 0.000 0.270 287 E C -0.901 175.648 176.600 -0.086 0.000 0.906 287 E CA -0.663 55.594 56.400 -0.239 0.000 0.761 287 E CB 1.277 30.703 29.700 -0.456 0.000 1.116 287 E HN 0.567 nan 8.360 nan 0.000 0.408 288 I N 0.117 120.712 120.570 0.042 0.000 2.982 288 I HA 0.558 4.726 4.170 -0.003 0.000 0.312 288 I C -0.419 175.715 176.117 0.028 0.000 1.041 288 I CA -1.192 60.170 61.300 0.103 0.000 1.053 288 I CB 1.551 39.697 38.000 0.242 0.000 1.248 288 I HN 0.233 nan 8.210 nan 0.000 0.471 289 D N 3.404 123.813 120.400 0.015 0.000 2.345 289 D HA 0.497 5.135 4.640 -0.003 0.000 0.247 289 D C -0.530 175.751 176.300 -0.032 0.000 1.108 289 D CA 0.200 54.190 54.000 -0.017 0.000 0.894 289 D CB 1.688 42.473 40.800 -0.026 0.000 1.203 289 D HN 0.383 nan 8.370 nan 0.000 0.430 290 L N 2.172 123.378 121.223 -0.029 0.000 2.341 290 L HA 0.226 4.565 4.340 -0.003 0.000 0.278 290 L C 0.426 177.268 176.870 -0.046 0.000 1.005 290 L CA -1.228 53.581 54.840 -0.051 0.000 0.818 290 L CB 1.669 43.705 42.059 -0.039 0.000 1.259 290 L HN 0.367 nan 8.230 nan 0.000 0.418 291 D N 2.389 122.752 120.400 -0.061 0.000 2.363 291 D HA 0.090 4.729 4.640 -0.003 0.000 0.240 291 D C 1.037 177.327 176.300 -0.016 0.000 1.236 291 D CA 0.203 54.179 54.000 -0.041 0.000 0.927 291 D CB 0.830 41.599 40.800 -0.051 0.000 1.150 291 D HN 0.474 nan 8.370 nan 0.000 0.458 292 K N 0.835 121.230 120.400 -0.008 0.000 2.044 292 K HA -0.209 4.110 4.320 -0.003 0.000 0.210 292 K C 1.663 178.271 176.600 0.015 0.000 1.049 292 K CA 2.369 58.660 56.287 0.006 0.000 0.927 292 K CB -1.225 31.277 32.500 0.004 0.000 0.713 292 K HN 0.633 nan 8.250 nan 0.000 0.443 293 D N 0.163 120.568 120.400 0.008 0.000 2.117 293 D HA -0.096 4.543 4.640 -0.003 0.000 0.198 293 D C 1.998 178.315 176.300 0.029 0.000 0.982 293 D CA 1.410 55.420 54.000 0.016 0.000 0.828 293 D CB -0.198 40.607 40.800 0.009 0.000 0.967 293 D HN 0.737 nan 8.370 nan 0.000 0.464 294 E N 0.287 120.499 120.200 0.020 0.000 2.077 294 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 294 E C 1.889 178.535 176.600 0.077 0.000 0.989 294 E CA 0.894 57.315 56.400 0.036 0.000 0.800 294 E CB 0.073 29.770 29.700 -0.006 0.000 0.746 294 E HN -0.025 nan 8.360 nan 0.000 0.452 295 K N 1.212 121.647 120.400 0.058 0.000 2.097 295 K HA -0.068 4.251 4.320 -0.003 0.000 0.206 295 K C 1.793 178.478 176.600 0.142 0.000 1.049 295 K CA 1.368 57.714 56.287 0.098 0.000 0.933 295 K CB -0.354 32.181 32.500 0.059 0.000 0.717 295 K HN 0.108 nan 8.250 nan 0.000 0.442 296 A N 0.468 123.341 122.820 0.089 0.000 1.898 296 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 296 A C 2.088 179.718 177.584 0.077 0.000 1.181 296 A CA 1.570 53.650 52.037 0.073 0.000 0.620 296 A CB -0.518 18.508 19.000 0.043 0.000 0.819 296 A HN 0.497 nan 8.150 nan 0.000 0.442 297 Q N -1.637 118.213 119.800 0.083 0.000 2.050 297 Q HA -0.177 4.162 4.340 -0.003 0.000 0.202 297 Q C 1.931 177.987 176.000 0.094 0.000 0.980 297 Q CA 1.724 57.571 55.803 0.073 0.000 0.840 297 Q CB -0.369 28.414 28.738 0.075 0.000 0.898 297 Q HN 0.715 nan 8.270 nan 0.000 0.424 298 F N 2.150 122.089 119.950 -0.018 0.000 2.069 298 F HA -0.266 4.259 4.527 -0.002 0.000 0.298 298 F C 1.614 177.394 175.800 -0.033 0.000 1.113 298 F CA 1.776 59.751 58.000 -0.041 0.000 1.214 298 F CB -0.100 38.864 39.000 -0.060 0.000 0.978 298 F HN 0.045 nan 8.300 nan 0.000 0.474 299 D N 0.230 120.702 120.400 0.121 0.000 2.144 299 D HA -0.202 4.437 4.640 -0.003 0.000 0.199 299 D C 2.177 178.430 176.300 -0.079 0.000 0.984 299 D CA 1.239 55.244 54.000 0.009 0.000 0.834 299 D CB -0.467 40.384 40.800 0.084 0.000 0.955 299 D HN 0.365 nan 8.370 nan 0.000 0.465 300 K N 0.698 121.069 120.400 -0.049 0.000 2.057 300 K HA -0.137 4.182 4.320 -0.003 0.000 0.207 300 K C 2.170 178.707 176.600 -0.106 0.000 1.049 300 K CA 1.327 57.578 56.287 -0.059 0.000 0.931 300 K CB -0.066 32.417 32.500 -0.028 0.000 0.714 300 K HN -0.035 nan 8.250 nan 0.000 0.440 301 S N 0.055 115.667 115.700 -0.147 0.000 2.356 301 S HA -0.105 4.364 4.470 -0.003 0.000 0.223 301 S C 1.958 176.405 174.600 -0.255 0.000 1.032 301 S CA 1.423 59.511 58.200 -0.187 0.000 1.005 301 S CB -0.264 62.818 63.200 -0.197 0.000 0.867 301 S HN 0.213 nan 8.310 nan 0.000 0.449 302 V N 2.373 122.059 119.914 -0.380 0.000 2.343 302 V HA -0.125 3.993 4.120 -0.003 0.000 0.247 302 V C 2.960 178.927 176.094 -0.213 0.000 1.051 302 V CA 1.737 63.826 62.300 -0.352 0.000 1.036 302 V CB -1.481 30.069 31.823 -0.456 0.000 0.654 302 V HN 0.639 nan 8.190 nan 0.000 0.451 303 A N 0.871 123.594 122.820 -0.163 0.000 1.908 303 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 303 A C 2.548 180.061 177.584 -0.117 0.000 1.181 303 A CA 2.428 54.396 52.037 -0.115 0.000 0.627 303 A CB -0.795 18.158 19.000 -0.078 0.000 0.818 303 A HN 0.699 nan 8.150 nan 0.000 0.445 304 S N -0.541 115.089 115.700 -0.116 0.000 2.428 304 S HA -0.070 4.398 4.470 -0.003 0.000 0.230 304 S C 1.677 176.200 174.600 -0.129 0.000 1.014 304 S CA 1.235 59.373 58.200 -0.104 0.000 0.957 304 S CB -0.709 62.441 63.200 -0.082 0.000 0.784 304 S HN 0.246 nan 8.310 nan 0.000 0.499 305 V N 2.371 122.189 119.914 -0.159 0.000 2.427 305 V HA -0.051 4.067 4.120 -0.003 0.000 0.248 305 V C 3.133 179.076 176.094 -0.253 0.000 1.051 305 V CA 1.511 63.696 62.300 -0.193 0.000 1.048 305 V CB -1.483 30.222 31.823 -0.198 0.000 0.666 305 V HN 0.657 nan 8.190 nan 0.000 0.456 306 A N 0.726 123.409 122.820 -0.227 0.000 1.933 306 A HA -0.068 4.251 4.320 -0.003 0.000 0.218 306 A C 2.418 179.877 177.584 -0.208 0.000 1.175 306 A CA 1.853 53.746 52.037 -0.240 0.000 0.628 306 A CB -1.154 17.748 19.000 -0.163 0.000 0.814 306 A HN 0.515 nan 8.150 nan 0.000 0.444 307 G N -0.321 108.388 108.800 -0.152 0.000 2.418 307 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.217 307 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.217 307 G C 1.458 176.284 174.900 -0.123 0.000 1.158 307 G CA 1.195 46.227 45.100 -0.113 0.000 0.771 307 G HN 0.383 nan 8.290 nan 0.000 0.545 308 L N 0.541 121.677 121.223 -0.145 0.000 2.046 308 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 308 L C 2.927 179.689 176.870 -0.180 0.000 1.077 308 L CA 1.267 56.029 54.840 -0.130 0.000 0.747 308 L CB -0.652 41.334 42.059 -0.121 0.000 0.896 308 L HN 0.293 nan 8.230 nan 0.000 0.432 309 C N -0.899 118.182 119.300 -0.366 0.000 2.425 309 C HA -0.102 4.357 4.460 -0.003 0.000 0.277 309 C C 2.633 177.451 174.990 -0.285 0.000 1.280 309 C CA 0.277 58.911 59.018 -0.641 0.000 1.744 309 C CB -0.786 26.081 27.740 -1.454 0.000 1.989 309 C HN 0.511 nan 8.230 nan 0.000 0.491 310 E N 1.041 121.129 120.200 -0.187 0.000 2.077 310 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 310 E C 2.413 179.009 176.600 -0.007 0.000 0.989 310 E CA 1.533 57.898 56.400 -0.057 0.000 0.800 310 E CB -0.568 29.098 29.700 -0.056 0.000 0.746 310 E HN 0.654 nan 8.360 nan 0.000 0.452 311 A N 0.710 123.515 122.820 -0.024 0.000 1.933 311 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 311 A C 2.619 180.232 177.584 0.048 0.000 1.175 311 A CA 1.448 53.490 52.037 0.008 0.000 0.628 311 A CB -0.871 18.126 19.000 -0.005 0.000 0.814 311 A HN 0.348 nan 8.150 nan 0.000 0.444 312 C N -0.803 118.541 119.300 0.073 0.000 2.425 312 C HA -0.055 4.404 4.460 -0.003 0.000 0.277 312 C C 2.513 177.609 174.990 0.177 0.000 1.280 312 C CA 0.848 59.961 59.018 0.159 0.000 1.744 312 C CB -1.363 26.547 27.740 0.285 0.000 1.989 312 C HN 0.634 nan 8.230 nan 0.000 0.491 313 I N 1.361 122.040 120.570 0.183 0.000 2.286 313 I HA -0.126 4.043 4.170 -0.003 0.000 0.248 313 I C 2.721 178.894 176.117 0.095 0.000 1.115 313 I CA 1.686 63.077 61.300 0.151 0.000 1.392 313 I CB -0.849 37.244 38.000 0.154 0.000 1.065 313 I HN 0.443 nan 8.210 nan 0.000 0.418 314 G N 1.306 110.151 108.800 0.074 0.000 2.476 314 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 314 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 314 G C 1.646 176.581 174.900 0.058 0.000 1.164 314 G CA 1.056 46.188 45.100 0.054 0.000 0.768 314 G HN 0.370 nan 8.290 nan 0.000 0.560 315 I N 0.755 121.368 120.570 0.072 0.000 2.406 315 I HA 0.142 4.310 4.170 -0.003 0.000 0.249 315 I C 1.634 177.803 176.117 0.086 0.000 1.122 315 I CA 0.919 62.263 61.300 0.072 0.000 1.431 315 I CB 0.098 38.145 38.000 0.079 0.000 1.087 315 I HN 0.210 nan 8.210 nan 0.000 0.424 316 A N 0.498 123.386 122.820 0.113 0.000 2.893 316 A HA 0.482 4.801 4.320 -0.003 0.000 0.333 316 A C -1.974 175.676 177.584 0.109 0.000 1.152 316 A CA -1.078 51.041 52.037 0.137 0.000 0.782 316 A CB -0.056 19.094 19.000 0.249 0.000 1.108 316 A HN -0.045 nan 8.150 nan 0.000 0.469 317 P HA -0.212 nan 4.420 nan 0.000 0.218 317 P C 1.840 179.166 177.300 0.044 0.000 1.146 317 P CA 1.970 65.104 63.100 0.057 0.000 0.813 317 P CB 0.202 31.929 31.700 0.045 0.000 0.778 318 S N -0.838 114.895 115.700 0.056 0.000 2.465 318 S HA -0.145 4.323 4.470 -0.003 0.000 0.241 318 S C 1.646 176.226 174.600 -0.033 0.000 1.000 318 S CA 0.998 59.221 58.200 0.038 0.000 0.964 318 S CB -1.515 61.740 63.200 0.092 0.000 0.763 318 S HN 0.131 nan 8.310 nan 0.000 0.512 319 L N 0.539 121.720 121.223 -0.071 0.000 2.552 319 L HA 0.176 4.514 4.340 -0.003 0.000 0.227 319 L C 1.918 178.731 176.870 -0.096 0.000 1.146 319 L CA 0.518 55.223 54.840 -0.224 0.000 0.858 319 L CB -1.127 40.756 42.059 -0.293 0.000 0.969 319 L HN 0.450 nan 8.230 nan 0.000 0.451 320 K N 0.000 120.398 120.400 -0.004 0.000 2.780 320 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 320 K CA 0.000 56.313 56.287 0.044 0.000 0.838 320 K CB 0.000 32.523 32.500 0.038 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543