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 3gvh_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARNKIALIGS GMIGGTLAHL AGLKELGDVV LFDIAEGTPQ GKGLDIAESS DATA SEQUENCE PVDGFDAKFT GANDYAAIEG ADVVIVTAGV PXXXXXSRDD 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 CIGIAPSL 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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 1.807 122.312 120.500 0.008 0.000 2.582 3 R HA 0.286 4.619 4.340 -0.010 0.000 0.271 3 R C 0.041 176.346 176.300 0.009 0.000 1.078 3 R CA -0.741 55.362 56.100 0.006 0.000 1.127 3 R CB 0.503 30.802 30.300 -0.001 0.000 1.038 3 R HN 0.768 nan 8.270 nan 0.000 0.500 4 N N 2.061 120.770 118.700 0.014 0.000 2.345 4 N HA -0.066 4.667 4.740 -0.010 0.000 0.243 4 N C -0.314 175.204 175.510 0.013 0.000 1.246 4 N CA 0.663 53.729 53.050 0.027 0.000 0.863 4 N CB 0.495 39.006 38.487 0.040 0.000 1.096 4 N HN 0.392 nan 8.380 nan 0.000 0.446 5 K N 1.838 122.253 120.400 0.026 0.000 2.376 5 K HA 0.456 4.770 4.320 -0.010 0.000 0.257 5 K C -1.112 175.501 176.600 0.022 0.000 0.939 5 K CA -0.479 55.812 56.287 0.008 0.000 0.809 5 K CB 0.703 33.209 32.500 0.010 0.000 1.121 5 K HN 0.449 nan 8.250 nan 0.000 0.425 6 I N 3.610 124.182 120.570 0.003 0.000 2.389 6 I HA 0.353 4.516 4.170 -0.010 0.000 0.288 6 I C -0.402 175.724 176.117 0.015 0.000 0.999 6 I CA -0.796 60.515 61.300 0.019 0.000 1.129 6 I CB 1.917 39.930 38.000 0.022 0.000 1.288 6 I HN 0.676 nan 8.210 nan 0.000 0.444 7 A N 8.022 130.855 122.820 0.022 0.000 2.276 7 A HA 0.777 5.090 4.320 -0.010 0.000 0.316 7 A C -0.623 176.985 177.584 0.040 0.000 1.229 7 A CA -0.443 51.611 52.037 0.028 0.000 0.851 7 A CB 0.479 19.489 19.000 0.016 0.000 1.165 7 A HN 0.718 nan 8.150 nan 0.000 0.513 8 L N 4.041 125.304 121.223 0.066 0.000 2.295 8 L HA 0.404 4.738 4.340 -0.010 0.000 0.281 8 L C -0.714 176.225 176.870 0.116 0.000 1.018 8 L CA -0.139 54.746 54.840 0.075 0.000 0.841 8 L CB 1.081 43.187 42.059 0.079 0.000 1.218 8 L HN 0.598 nan 8.230 nan 0.000 0.424 9 I N 3.788 124.425 120.570 0.112 0.000 2.281 9 I HA 0.509 4.673 4.170 -0.010 0.000 0.293 9 I C 0.640 176.857 176.117 0.166 0.000 1.085 9 I CA -0.126 61.291 61.300 0.194 0.000 1.257 9 I CB 0.748 38.829 38.000 0.134 0.000 1.430 9 I HN 0.797 nan 8.210 nan 0.000 0.489 10 G N 3.301 112.196 108.800 0.158 0.000 3.400 10 G HA2 -0.103 3.851 3.960 -0.010 0.000 0.679 10 G HA3 -0.103 3.851 3.960 -0.010 0.000 0.679 10 G C -0.235 174.679 174.900 0.023 0.000 1.239 10 G CA -0.855 44.283 45.100 0.064 0.000 1.049 10 G HN 0.454 nan 8.290 nan 0.000 0.539 11 S N 1.088 116.773 115.700 -0.025 0.000 2.741 11 S HA 0.512 4.976 4.470 -0.010 0.000 0.247 11 S C 1.480 176.035 174.600 -0.076 0.000 1.050 11 S CA 0.306 58.479 58.200 -0.044 0.000 1.025 11 S CB 0.633 63.794 63.200 -0.064 0.000 0.897 11 S HN 1.420 nan 8.310 nan 0.000 0.508 12 G N 1.593 110.345 108.800 -0.080 0.000 2.527 12 G HA2 0.174 4.128 3.960 -0.010 0.000 0.279 12 G HA3 0.174 4.128 3.960 -0.010 0.000 0.279 12 G C 1.122 175.914 174.900 -0.180 0.000 1.374 12 G CA -0.212 44.814 45.100 -0.123 0.000 1.053 12 G HN 0.147 nan 8.290 nan 0.000 0.539 13 M N -0.624 118.796 119.600 -0.301 0.000 2.108 13 M HA -0.032 4.442 4.480 -0.010 0.000 0.261 13 M C 2.579 178.694 176.300 -0.307 0.000 1.066 13 M CA 1.157 56.127 55.300 -0.549 0.000 1.107 13 M CB -1.182 30.722 32.600 -1.160 0.000 1.356 13 M HN 0.465 nan 8.290 nan 0.000 0.406 14 I N -0.695 119.799 120.570 -0.126 0.000 2.202 14 I HA -0.166 3.997 4.170 -0.010 0.000 0.242 14 I C 2.578 178.704 176.117 0.014 0.000 1.091 14 I CA 1.285 62.593 61.300 0.014 0.000 1.368 14 I CB -1.117 36.910 38.000 0.044 0.000 1.058 14 I HN 0.313 nan 8.210 nan 0.000 0.410 15 G N 0.807 109.602 108.800 -0.008 0.000 2.446 15 G HA2 -0.228 3.725 3.960 -0.010 0.000 0.217 15 G HA3 -0.228 3.725 3.960 -0.010 0.000 0.217 15 G C 1.719 176.638 174.900 0.031 0.000 1.168 15 G CA 0.951 46.061 45.100 0.017 0.000 0.771 15 G HN 0.502 nan 8.290 nan 0.000 0.551 16 G N -0.009 108.787 108.800 -0.008 0.000 2.422 16 G HA2 -0.124 3.829 3.960 -0.010 0.000 0.218 16 G HA3 -0.124 3.829 3.960 -0.010 0.000 0.218 16 G C 1.843 176.787 174.900 0.074 0.000 1.146 16 G CA 1.747 46.851 45.100 0.007 0.000 0.769 16 G HN 0.406 nan 8.290 nan 0.000 0.547 17 T N 1.389 115.996 114.554 0.087 0.000 2.857 17 T HA 0.019 4.363 4.350 -0.010 0.000 0.266 17 T C 2.438 177.235 174.700 0.162 0.000 1.048 17 T CA 0.696 62.900 62.100 0.173 0.000 1.139 17 T CB -0.169 68.805 68.868 0.178 0.000 0.874 17 T HN 0.156 nan 8.240 nan 0.000 0.455 18 L N 0.933 122.226 121.223 0.117 0.000 2.042 18 L HA -0.149 4.184 4.340 -0.010 0.000 0.210 18 L C 3.069 180.018 176.870 0.131 0.000 1.076 18 L CA 1.411 56.314 54.840 0.105 0.000 0.749 18 L CB -0.723 41.386 42.059 0.082 0.000 0.893 18 L HN 0.253 nan 8.230 nan 0.000 0.432 19 A N -1.174 121.744 122.820 0.163 0.000 1.902 19 A HA -0.274 4.040 4.320 -0.010 0.000 0.217 19 A C 2.217 179.981 177.584 0.301 0.000 1.181 19 A CA 1.715 53.902 52.037 0.250 0.000 0.623 19 A CB -0.974 18.180 19.000 0.256 0.000 0.818 19 A HN 0.532 nan 8.150 nan 0.000 0.443 20 H N -0.575 118.550 119.070 0.092 0.000 2.353 20 H HA -0.045 4.506 4.556 -0.009 0.000 0.300 20 H C 1.979 177.304 175.328 -0.004 0.000 1.090 20 H CA 1.375 57.446 56.048 0.038 0.000 1.327 20 H CB -0.041 29.752 29.762 0.053 0.000 1.383 20 H HN 0.411 nan 8.280 nan 0.000 0.508 21 L N 0.179 121.416 121.223 0.024 0.000 2.046 21 L HA -0.149 4.184 4.340 -0.010 0.000 0.208 21 L C 3.039 179.863 176.870 -0.076 0.000 1.077 21 L CA 0.903 55.695 54.840 -0.079 0.000 0.747 21 L CB -0.446 41.611 42.059 -0.004 0.000 0.896 21 L HN 0.341 nan 8.230 nan 0.000 0.432 22 A N 0.234 123.057 122.820 0.005 0.000 1.933 22 A HA -0.138 4.175 4.320 -0.010 0.000 0.218 22 A C 2.382 179.924 177.584 -0.069 0.000 1.175 22 A CA 1.775 53.811 52.037 -0.001 0.000 0.628 22 A CB -1.238 17.792 19.000 0.049 0.000 0.814 22 A HN 0.453 nan 8.150 nan 0.000 0.444 23 G N -0.144 108.625 108.800 -0.051 0.000 2.433 23 G HA2 -0.166 3.787 3.960 -0.010 0.000 0.216 23 G HA3 -0.166 3.787 3.960 -0.010 0.000 0.216 23 G C 1.556 175.797 174.900 -1.099 0.000 1.186 23 G CA 1.051 45.920 45.100 -0.386 0.000 0.779 23 G HN 0.423 nan 8.290 nan 0.000 0.543 24 L N -0.143 120.587 121.223 -0.822 0.000 2.083 24 L HA -0.011 4.323 4.340 -0.010 0.000 0.209 24 L C 2.576 179.276 176.870 -0.282 0.000 1.083 24 L CA 1.168 55.662 54.840 -0.578 0.000 0.752 24 L CB -0.128 41.715 42.059 -0.361 0.000 0.899 24 L HN 0.151 nan 8.230 nan 0.000 0.433 25 K N -0.085 120.189 120.400 -0.210 0.000 2.458 25 K HA 0.050 4.363 4.320 -0.010 0.000 0.194 25 K C -0.194 176.365 176.600 -0.067 0.000 1.024 25 K CA -0.006 56.222 56.287 -0.098 0.000 1.108 25 K CB 0.263 32.725 32.500 -0.064 0.000 0.846 25 K HN 0.159 nan 8.250 nan 0.000 0.518 26 E N 0.403 120.543 120.200 -0.101 0.000 2.389 26 E HA -0.221 4.122 4.350 -0.010 0.000 0.243 26 E C 0.275 176.869 176.600 -0.011 0.000 1.154 26 E CA -0.012 56.374 56.400 -0.023 0.000 0.723 26 E CB -1.477 28.242 29.700 0.032 0.000 1.261 26 E HN 0.368 nan 8.360 nan 0.000 0.390 27 L N -1.007 120.201 121.223 -0.025 0.000 2.446 27 L HA 0.204 4.538 4.340 -0.010 0.000 0.219 27 L C 1.287 178.156 176.870 -0.001 0.000 1.116 27 L CA 0.856 55.695 54.840 -0.002 0.000 0.844 27 L CB 0.188 42.252 42.059 0.010 0.000 0.970 27 L HN 0.434 nan 8.230 nan 0.000 0.457 28 G N -1.155 107.631 108.800 -0.024 0.000 2.350 28 G HA2 -0.041 3.913 3.960 -0.010 0.000 0.282 28 G HA3 -0.041 3.913 3.960 -0.010 0.000 0.282 28 G C -1.830 173.007 174.900 -0.105 0.000 1.314 28 G CA -0.891 44.188 45.100 -0.035 0.000 0.915 28 G HN -0.153 nan 8.290 nan 0.000 0.499 29 D N -0.342 119.990 120.400 -0.113 0.000 2.372 29 D HA 0.495 5.129 4.640 -0.010 0.000 0.243 29 D C 0.121 176.289 176.300 -0.219 0.000 1.121 29 D CA 0.286 54.163 54.000 -0.205 0.000 0.898 29 D CB 1.773 42.499 40.800 -0.123 0.000 1.202 29 D HN 0.356 nan 8.370 nan 0.000 0.428 30 V N 1.754 121.456 119.914 -0.353 0.000 2.588 30 V HA 0.335 4.449 4.120 -0.010 0.000 0.304 30 V C -0.134 175.904 176.094 -0.093 0.000 1.042 30 V CA -0.845 61.326 62.300 -0.215 0.000 0.877 30 V CB 2.201 33.885 31.823 -0.231 0.000 0.996 30 V HN 0.231 nan 8.190 nan 0.000 0.425 31 V N 6.024 125.934 119.914 -0.007 0.000 2.409 31 V HA 0.472 4.586 4.120 -0.010 0.000 0.291 31 V C -0.337 175.804 176.094 0.077 0.000 1.020 31 V CA -0.478 61.844 62.300 0.037 0.000 0.848 31 V CB 1.625 33.465 31.823 0.028 0.000 0.990 31 V HN 0.654 nan 8.190 nan 0.000 0.430 32 L N 5.791 127.068 121.223 0.091 0.000 2.255 32 L HA 0.502 4.836 4.340 -0.010 0.000 0.289 32 L C -0.538 176.377 176.870 0.075 0.000 1.046 32 L CA -0.045 54.847 54.840 0.085 0.000 0.816 32 L CB 0.853 42.953 42.059 0.069 0.000 1.197 32 L HN 0.603 nan 8.230 nan 0.000 0.427 33 F N 3.883 123.793 119.950 -0.067 0.000 2.458 33 F HA 0.599 5.122 4.527 -0.007 0.000 0.330 33 F C -0.224 175.501 175.800 -0.125 0.000 1.082 33 F CA -0.095 57.825 58.000 -0.132 0.000 0.995 33 F CB 1.132 40.010 39.000 -0.203 0.000 1.170 33 F HN 0.428 nan 8.300 nan 0.000 0.478 34 D N 4.122 123.871 120.400 -1.085 0.000 2.653 34 D HA 0.167 4.801 4.640 -0.010 0.000 0.258 34 D C 0.537 176.267 176.300 -0.950 0.000 1.252 34 D CA -0.315 53.240 54.000 -0.741 0.000 0.777 34 D CB 1.716 42.319 40.800 -0.329 0.000 1.339 34 D HN 0.635 nan 8.370 nan 0.000 0.422 35 I N -0.787 119.483 120.570 -0.499 0.000 2.617 35 I HA 0.254 4.417 4.170 -0.010 0.000 0.256 35 I C 1.080 177.050 176.117 -0.245 0.000 1.167 35 I CA 0.216 61.317 61.300 -0.332 0.000 1.469 35 I CB -0.160 37.765 38.000 -0.125 0.000 1.098 35 I HN 0.189 nan 8.210 nan 0.000 0.436 36 A N 2.321 125.013 122.820 -0.213 0.000 2.444 36 A HA 0.197 4.510 4.320 -0.010 0.000 0.273 36 A C 0.035 177.520 177.584 -0.166 0.000 1.136 36 A CA -0.122 51.823 52.037 -0.154 0.000 0.799 36 A CB -0.373 18.554 19.000 -0.122 0.000 1.081 36 A HN 0.486 nan 8.150 nan 0.000 0.509 37 E N 1.078 121.199 120.200 -0.131 0.000 2.360 37 E HA 0.400 4.744 4.350 -0.010 0.000 0.269 37 E C 1.318 177.860 176.600 -0.097 0.000 1.022 37 E CA 1.079 57.409 56.400 -0.116 0.000 0.887 37 E CB 0.588 30.235 29.700 -0.089 0.000 0.990 37 E HN 1.104 nan 8.360 nan 0.000 0.426 38 G N 2.334 111.080 108.800 -0.091 0.000 2.527 38 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.218 38 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.218 38 G C 1.324 176.178 174.900 -0.075 0.000 1.177 38 G CA 0.392 45.448 45.100 -0.073 0.000 0.695 38 G HN 0.562 nan 8.290 nan 0.000 0.517 39 T N 3.176 117.677 114.554 -0.089 0.000 2.674 39 T HA -0.019 4.325 4.350 -0.010 0.000 0.265 39 T C 0.157 174.809 174.700 -0.080 0.000 1.039 39 T CA 2.366 64.414 62.100 -0.086 0.000 1.150 39 T CB -0.965 67.846 68.868 -0.096 0.000 0.864 39 T HN 0.482 nan 8.240 nan 0.000 0.427 40 P HA -0.063 nan 4.420 nan 0.000 0.215 40 P C 1.426 178.704 177.300 -0.037 0.000 1.153 40 P CA 1.310 64.369 63.100 -0.069 0.000 0.853 40 P CB -0.087 31.549 31.700 -0.107 0.000 0.788 41 Q N -0.544 119.227 119.800 -0.047 0.000 2.119 41 Q HA -0.024 4.309 4.340 -0.010 0.000 0.201 41 Q C 2.449 178.434 176.000 -0.024 0.000 0.972 41 Q CA 1.956 57.742 55.803 -0.027 0.000 0.847 41 Q CB -1.417 27.299 28.738 -0.036 0.000 0.903 41 Q HN 0.273 nan 8.270 nan 0.000 0.433 42 G N 0.525 109.300 108.800 -0.040 0.000 2.394 42 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.215 42 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.215 42 G C 1.208 176.076 174.900 -0.052 0.000 1.165 42 G CA 0.405 45.478 45.100 -0.045 0.000 0.784 42 G HN 0.192 nan 8.290 nan 0.000 0.535 43 K N 0.304 120.671 120.400 -0.054 0.000 2.057 43 K HA -0.036 4.278 4.320 -0.010 0.000 0.207 43 K C 2.753 179.313 176.600 -0.067 0.000 1.049 43 K CA 0.947 57.195 56.287 -0.066 0.000 0.931 43 K CB -0.408 32.058 32.500 -0.057 0.000 0.714 43 K HN 0.259 nan 8.250 nan 0.000 0.440 44 G N 1.827 110.622 108.800 -0.008 0.000 2.446 44 G HA2 -0.257 3.696 3.960 -0.010 0.000 0.217 44 G HA3 -0.257 3.696 3.960 -0.010 0.000 0.217 44 G C 1.455 176.349 174.900 -0.010 0.000 1.168 44 G CA 0.565 45.698 45.100 0.056 0.000 0.771 44 G HN 0.149 nan 8.290 nan 0.000 0.551 45 L N 0.934 122.151 121.223 -0.010 0.000 2.046 45 L HA -0.005 4.329 4.340 -0.010 0.000 0.208 45 L C 2.231 179.053 176.870 -0.079 0.000 1.077 45 L CA 2.445 57.271 54.840 -0.023 0.000 0.747 45 L CB -0.583 41.467 42.059 -0.016 0.000 0.896 45 L HN 0.232 nan 8.230 nan 0.000 0.432 46 D N -0.434 119.906 120.400 -0.100 0.000 2.097 46 D HA -0.215 4.419 4.640 -0.010 0.000 0.195 46 D C 2.175 178.363 176.300 -0.187 0.000 0.989 46 D CA 1.800 55.726 54.000 -0.123 0.000 0.827 46 D CB -0.132 40.599 40.800 -0.115 0.000 0.966 46 D HN 0.485 nan 8.370 nan 0.000 0.456 47 I N 0.441 120.842 120.570 -0.282 0.000 2.226 47 I HA -0.229 3.935 4.170 -0.010 0.000 0.245 47 I C 2.512 178.357 176.117 -0.453 0.000 1.100 47 I CA 1.050 62.092 61.300 -0.430 0.000 1.374 47 I CB -0.317 37.272 38.000 -0.686 0.000 1.057 47 I HN 0.013 nan 8.210 nan 0.000 0.413 48 A N 0.493 123.063 122.820 -0.416 0.000 1.933 48 A HA -0.213 4.100 4.320 -0.010 0.000 0.218 48 A C 2.174 179.695 177.584 -0.105 0.000 1.175 48 A CA 1.607 53.562 52.037 -0.137 0.000 0.628 48 A CB -0.551 18.501 19.000 0.086 0.000 0.814 48 A HN 0.444 nan 8.150 nan 0.000 0.444 49 E N 0.104 120.240 120.200 -0.107 0.000 2.338 49 E HA -0.107 4.236 4.350 -0.010 0.000 0.197 49 E C 2.079 178.615 176.600 -0.107 0.000 1.007 49 E CA 1.044 57.391 56.400 -0.088 0.000 0.849 49 E CB -0.089 29.570 29.700 -0.069 0.000 0.774 49 E HN 0.785 nan 8.360 nan 0.000 0.506 50 S N 0.097 115.721 115.700 -0.126 0.000 2.496 50 S HA -0.072 4.391 4.470 -0.010 0.000 0.224 50 S C 2.006 176.492 174.600 -0.191 0.000 0.996 50 S CA 0.718 58.862 58.200 -0.094 0.000 0.927 50 S CB 0.020 63.204 63.200 -0.026 0.000 0.774 50 S HN 0.223 nan 8.310 nan 0.000 0.524 51 S N 2.894 118.368 115.700 -0.377 0.000 2.382 51 S HA 0.071 4.534 4.470 -0.010 0.000 0.228 51 S C -0.772 173.499 174.600 -0.548 0.000 1.027 51 S CA 0.736 58.391 58.200 -0.908 0.000 0.991 51 S CB -1.910 60.730 63.200 -0.934 0.000 0.823 51 S HN 0.447 nan 8.310 nan 0.000 0.469 52 P HA 0.032 nan 4.420 nan 0.000 0.222 52 P C 1.580 178.806 177.300 -0.123 0.000 1.147 52 P CA 0.558 63.558 63.100 -0.167 0.000 0.790 52 P CB -0.213 31.425 31.700 -0.102 0.000 0.780 53 V N 0.646 120.492 119.914 -0.114 0.000 2.237 53 V HA -0.224 3.889 4.120 -0.010 0.000 0.245 53 V C 1.888 177.970 176.094 -0.020 0.000 1.046 53 V CA 2.154 64.427 62.300 -0.044 0.000 1.007 53 V CB -1.025 30.791 31.823 -0.011 0.000 0.638 53 V HN 0.161 nan 8.190 nan 0.000 0.445 54 D N -0.640 119.755 120.400 -0.009 0.000 2.333 54 D HA 0.120 4.753 4.640 -0.010 0.000 0.208 54 D C 1.662 177.991 176.300 0.049 0.000 0.984 54 D CA 1.142 55.187 54.000 0.076 0.000 0.873 54 D CB 0.574 41.520 40.800 0.243 0.000 0.935 54 D HN 0.590 nan 8.370 nan 0.000 0.521 55 G N 1.896 110.645 108.800 -0.086 0.000 2.137 55 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.237 55 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.237 55 G C 0.176 175.092 174.900 0.028 0.000 1.002 55 G CA 0.115 45.183 45.100 -0.052 0.000 0.702 55 G HN 0.355 nan 8.290 nan 0.000 0.515 56 F N 0.204 120.197 119.950 0.072 0.000 2.399 56 F HA 0.706 5.227 4.527 -0.011 0.000 0.342 56 F C -0.083 175.777 175.800 0.100 0.000 1.106 56 F CA -2.003 56.048 58.000 0.085 0.000 1.196 56 F CB 1.025 40.090 39.000 0.108 0.000 1.163 56 F HN -0.028 nan 8.300 nan 0.000 0.547 57 D N 3.177 123.729 120.400 0.252 0.000 2.427 57 D HA 0.551 5.185 4.640 -0.010 0.000 0.226 57 D C -0.770 175.663 176.300 0.221 0.000 1.076 57 D CA 0.039 54.141 54.000 0.170 0.000 0.849 57 D CB 1.707 42.563 40.800 0.093 0.000 1.052 57 D HN 0.877 nan 8.370 nan 0.000 0.515 58 A N 2.683 125.668 122.820 0.275 0.000 2.549 58 A HA 0.450 4.764 4.320 -0.010 0.000 0.297 58 A C -0.577 177.039 177.584 0.053 0.000 1.061 58 A CA -0.862 51.242 52.037 0.112 0.000 0.690 58 A CB 1.714 20.742 19.000 0.046 0.000 1.287 58 A HN 0.289 nan 8.150 nan 0.000 0.402 59 K N 0.705 121.037 120.400 -0.113 0.000 2.205 59 K HA 0.527 4.841 4.320 -0.010 0.000 0.279 59 K C -1.625 174.767 176.600 -0.348 0.000 1.027 59 K CA 0.277 56.521 56.287 -0.071 0.000 0.932 59 K CB 0.804 33.280 32.500 -0.041 0.000 1.032 59 K HN 0.487 nan 8.250 nan 0.000 0.466 60 F N 1.118 121.109 119.950 0.068 0.000 2.434 60 F HA 0.208 4.728 4.527 -0.012 0.000 0.355 60 F C 0.106 175.927 175.800 0.035 0.000 1.115 60 F CA -0.714 57.322 58.000 0.060 0.000 1.010 60 F CB 1.818 40.862 39.000 0.075 0.000 1.234 60 F HN 0.294 nan 8.300 nan 0.000 0.439 61 T N 2.227 116.848 114.554 0.112 0.000 2.771 61 T HA 0.554 4.898 4.350 -0.010 0.000 0.281 61 T C 0.310 175.051 174.700 0.069 0.000 0.982 61 T CA -0.774 61.370 62.100 0.073 0.000 0.978 61 T CB 1.435 70.320 68.868 0.030 0.000 0.930 61 T HN 0.729 nan 8.240 nan 0.000 0.447 62 G N 1.404 110.232 108.800 0.046 0.000 2.332 62 G HA2 0.648 4.602 3.960 -0.010 0.000 0.310 62 G HA3 0.648 4.602 3.960 -0.010 0.000 0.310 62 G C -0.802 174.085 174.900 -0.023 0.000 1.123 62 G CA -0.622 44.484 45.100 0.010 0.000 0.873 62 G HN 0.969 nan 8.290 nan 0.000 0.460 63 A N 2.053 124.843 122.820 -0.051 0.000 2.539 63 A HA 0.673 4.987 4.320 -0.010 0.000 0.296 63 A C 0.014 177.453 177.584 -0.241 0.000 1.073 63 A CA -0.942 51.056 52.037 -0.065 0.000 0.700 63 A CB 1.430 20.450 19.000 0.033 0.000 1.296 63 A HN 0.622 nan 8.150 nan 0.000 0.405 64 N N 0.130 118.695 118.700 -0.225 0.000 2.177 64 N HA 0.150 4.883 4.740 -0.010 0.000 0.218 64 N C -1.085 174.368 175.510 -0.096 0.000 1.182 64 N CA -0.113 52.706 53.050 -0.385 0.000 0.882 64 N CB 0.882 39.213 38.487 -0.260 0.000 1.052 64 N HN 0.619 nan 8.380 nan 0.000 0.519 65 D N -0.731 119.731 120.400 0.103 0.000 2.505 65 D HA 0.125 4.759 4.640 -0.010 0.000 0.249 65 D C 0.249 176.615 176.300 0.110 0.000 1.082 65 D CA -0.730 53.361 54.000 0.151 0.000 0.839 65 D CB 0.964 41.783 40.800 0.032 0.000 1.317 65 D HN -0.050 nan 8.370 nan 0.000 0.497 66 Y N 2.210 122.520 120.300 0.017 0.000 2.384 66 Y HA -0.120 4.425 4.550 -0.008 0.000 0.289 66 Y C 2.331 177.817 175.900 -0.691 0.000 1.152 66 Y CA 1.395 59.270 58.100 -0.375 0.000 1.258 66 Y CB -0.253 38.074 38.460 -0.223 0.000 0.979 66 Y HN 0.595 nan 8.280 nan 0.000 0.549 67 A N 0.096 122.472 122.820 -0.741 0.000 1.972 67 A HA -0.140 4.174 4.320 -0.010 0.000 0.219 67 A C 2.446 179.728 177.584 -0.504 0.000 1.169 67 A CA 1.440 52.778 52.037 -1.164 0.000 0.635 67 A CB -1.101 17.576 19.000 -0.537 0.000 0.810 67 A HN 0.394 nan 8.150 nan 0.000 0.446 68 A N 0.439 123.104 122.820 -0.257 0.000 2.139 68 A HA -0.097 4.217 4.320 -0.010 0.000 0.221 68 A C 1.898 179.427 177.584 -0.092 0.000 1.159 68 A CA 1.427 53.395 52.037 -0.115 0.000 0.662 68 A CB -0.829 18.152 19.000 -0.030 0.000 0.796 68 A HN 1.125 nan 8.150 nan 0.000 0.463 69 I N -2.874 117.621 120.570 -0.126 0.000 3.875 69 I HA 0.227 4.391 4.170 -0.010 0.000 0.329 69 I C 0.517 176.635 176.117 0.001 0.000 1.295 69 I CA -0.236 61.038 61.300 -0.044 0.000 1.129 69 I CB -0.244 37.739 38.000 -0.028 0.000 1.008 69 I HN 0.234 nan 8.210 nan 0.000 0.413 70 E N 2.397 122.589 120.200 -0.014 0.000 2.652 70 E HA 0.115 4.459 4.350 -0.010 0.000 0.255 70 E C 1.301 177.939 176.600 0.063 0.000 0.952 70 E CA 1.170 57.619 56.400 0.083 0.000 0.947 70 E CB 0.098 29.849 29.700 0.085 0.000 0.912 70 E HN 0.634 nan 8.360 nan 0.000 0.489 71 G N 2.573 111.419 108.800 0.077 0.000 2.148 71 G HA2 -0.308 3.645 3.960 -0.010 0.000 0.254 71 G HA3 -0.308 3.645 3.960 -0.010 0.000 0.254 71 G C 0.234 175.165 174.900 0.051 0.000 0.981 71 G CA 0.036 45.171 45.100 0.058 0.000 0.670 71 G HN 0.861 nan 8.290 nan 0.000 0.528 72 A N 0.001 122.850 122.820 0.048 0.000 2.477 72 A HA 0.529 4.843 4.320 -0.010 0.000 0.246 72 A C 1.239 178.858 177.584 0.059 0.000 1.078 72 A CA 0.721 52.784 52.037 0.043 0.000 0.770 72 A CB 0.335 19.352 19.000 0.030 0.000 1.011 72 A HN 0.259 nan 8.150 nan 0.000 0.494 73 D N 0.744 121.192 120.400 0.080 0.000 2.194 73 D HA 0.045 4.679 4.640 -0.010 0.000 0.204 73 D C 0.103 176.476 176.300 0.122 0.000 0.964 73 D CA 1.406 55.490 54.000 0.139 0.000 0.846 73 D CB 0.250 41.158 40.800 0.180 0.000 0.962 73 D HN 0.261 nan 8.370 nan 0.000 0.490 74 V N 0.983 120.942 119.914 0.075 0.000 2.841 74 V HA 0.318 4.432 4.120 -0.010 0.000 0.310 74 V C -0.385 175.707 176.094 -0.003 0.000 1.090 74 V CA -0.795 61.521 62.300 0.026 0.000 0.930 74 V CB 3.038 34.915 31.823 0.089 0.000 1.014 74 V HN -0.267 nan 8.190 nan 0.000 0.425 75 V N 5.413 125.293 119.914 -0.056 0.000 2.531 75 V HA 0.561 4.674 4.120 -0.010 0.000 0.301 75 V C -0.516 175.536 176.094 -0.071 0.000 1.034 75 V CA -0.395 61.877 62.300 -0.047 0.000 0.865 75 V CB 1.861 33.653 31.823 -0.051 0.000 0.995 75 V HN 0.686 nan 8.190 nan 0.000 0.424 76 I N 4.944 125.497 120.570 -0.028 0.000 2.389 76 I HA 0.465 4.629 4.170 -0.010 0.000 0.288 76 I C -0.610 175.506 176.117 -0.001 0.000 0.999 76 I CA -0.846 60.438 61.300 -0.027 0.000 1.129 76 I CB 1.968 39.969 38.000 0.002 0.000 1.288 76 I HN 0.257 nan 8.210 nan 0.000 0.444 77 V N 5.143 125.050 119.914 -0.013 0.000 2.350 77 V HA 0.231 4.344 4.120 -0.010 0.000 0.276 77 V C 0.930 177.038 176.094 0.023 0.000 1.028 77 V CA -0.205 62.103 62.300 0.015 0.000 0.860 77 V CB 1.171 32.994 31.823 -0.001 0.000 0.990 77 V HN 0.929 nan 8.190 nan 0.000 0.453 78 T N 0.893 115.471 114.554 0.041 0.000 3.040 78 T HA 0.399 4.742 4.350 -0.010 0.000 0.266 78 T C 0.721 175.446 174.700 0.041 0.000 1.005 78 T CA 0.415 62.536 62.100 0.036 0.000 0.906 78 T CB 0.451 69.337 68.868 0.030 0.000 1.082 78 T HN 0.737 nan 8.240 nan 0.000 0.531 79 A N 0.658 123.515 122.820 0.062 0.000 2.520 79 A HA 0.660 4.974 4.320 -0.010 0.000 0.235 79 A C 0.998 178.614 177.584 0.054 0.000 1.065 79 A CA 0.506 52.585 52.037 0.071 0.000 0.764 79 A CB -0.687 18.385 19.000 0.121 0.000 1.002 79 A HN 1.524 nan 8.150 nan 0.000 0.502 80 G N -1.012 107.815 108.800 0.045 0.000 2.359 80 G HA2 0.534 4.488 3.960 -0.010 0.000 0.314 80 G HA3 0.534 4.488 3.960 -0.010 0.000 0.314 80 G C -0.757 174.158 174.900 0.024 0.000 1.364 80 G CA -0.108 45.014 45.100 0.037 0.000 0.978 80 G HN 2.170 nan 8.290 nan 0.000 0.615 81 V N -1.398 118.530 119.914 0.023 0.000 2.667 81 V HA 0.981 5.095 4.120 -0.010 0.000 0.308 81 V C -1.934 174.170 176.094 0.016 0.000 1.048 81 V CA -1.507 60.802 62.300 0.015 0.000 0.928 81 V CB 1.521 33.352 31.823 0.013 0.000 1.004 81 V HN 0.940 nan 8.190 nan 0.000 0.444 89 R N 3.426 123.931 120.500 0.008 0.000 2.103 89 R HA -0.078 4.256 4.340 -0.010 0.000 0.242 89 R C 1.460 177.768 176.300 0.013 0.000 1.142 89 R CA 3.227 59.332 56.100 0.009 0.000 0.960 89 R CB -0.985 29.317 30.300 0.004 0.000 0.858 89 R HN 0.725 nan 8.270 nan 0.000 0.439 90 D N -1.185 119.223 120.400 0.013 0.000 2.355 90 D HA 0.058 4.692 4.640 -0.010 0.000 0.218 90 D C 1.609 177.921 176.300 0.021 0.000 1.004 90 D CA 1.062 55.072 54.000 0.018 0.000 0.880 90 D CB -0.622 40.188 40.800 0.016 0.000 0.911 90 D HN 0.739 nan 8.370 nan 0.000 0.528 91 D N 0.230 120.641 120.400 0.018 0.000 2.146 91 D HA 0.116 4.750 4.640 -0.010 0.000 0.209 91 D C 2.117 178.430 176.300 0.022 0.000 0.973 91 D CA 0.909 54.920 54.000 0.018 0.000 0.860 91 D CB -0.530 40.278 40.800 0.014 0.000 1.015 91 D HN 0.396 nan 8.370 nan 0.000 0.465 92 L N -0.282 120.953 121.223 0.021 0.000 2.043 92 L HA -0.107 4.227 4.340 -0.010 0.000 0.212 92 L C 2.666 179.556 176.870 0.032 0.000 1.075 92 L CA 1.307 56.161 54.840 0.024 0.000 0.752 92 L CB -0.244 41.828 42.059 0.021 0.000 0.891 92 L HN 0.320 nan 8.230 nan 0.000 0.432 93 L N -0.253 120.990 121.223 0.034 0.000 2.012 93 L HA -0.195 4.138 4.340 -0.010 0.000 0.210 93 L C 2.605 179.510 176.870 0.058 0.000 1.073 93 L CA 1.619 56.488 54.840 0.047 0.000 0.748 93 L CB -1.319 40.766 42.059 0.044 0.000 0.891 93 L HN 0.513 nan 8.230 nan 0.000 0.431 94 G N -0.340 108.489 108.800 0.048 0.000 2.408 94 G HA2 -0.173 3.780 3.960 -0.010 0.000 0.217 94 G HA3 -0.173 3.780 3.960 -0.010 0.000 0.217 94 G C 1.581 176.505 174.900 0.041 0.000 1.150 94 G CA 0.382 45.511 45.100 0.049 0.000 0.776 94 G HN 0.260 nan 8.290 nan 0.000 0.542 95 I N 0.822 121.412 120.570 0.034 0.000 2.163 95 I HA -0.146 4.018 4.170 -0.010 0.000 0.240 95 I C 2.478 178.617 176.117 0.036 0.000 1.081 95 I CA 0.925 62.243 61.300 0.029 0.000 1.353 95 I CB -0.184 37.830 38.000 0.024 0.000 1.054 95 I HN 0.064 nan 8.210 nan 0.000 0.407 96 N N 0.818 119.545 118.700 0.045 0.000 2.216 96 N HA -0.061 4.672 4.740 -0.010 0.000 0.183 96 N C 1.944 177.500 175.510 0.076 0.000 1.017 96 N CA 0.966 54.048 53.050 0.054 0.000 0.861 96 N CB -0.338 38.181 38.487 0.052 0.000 0.986 96 N HN 0.263 nan 8.380 nan 0.000 0.428 97 L N 1.326 122.609 121.223 0.100 0.000 2.079 97 L HA -0.242 4.092 4.340 -0.010 0.000 0.210 97 L C 2.695 179.622 176.870 0.095 0.000 1.081 97 L CA 1.856 56.795 54.840 0.166 0.000 0.752 97 L CB -0.522 41.653 42.059 0.194 0.000 0.896 97 L HN 0.284 nan 8.230 nan 0.000 0.433 98 K N -0.436 119.980 120.400 0.027 0.000 2.097 98 K HA -0.098 4.215 4.320 -0.010 0.000 0.205 98 K C 1.876 178.444 176.600 -0.054 0.000 1.050 98 K CA 1.725 57.984 56.287 -0.047 0.000 0.938 98 K CB -1.331 31.155 32.500 -0.023 0.000 0.718 98 K HN 0.189 nan 8.250 nan 0.000 0.442 99 V N 1.264 121.180 119.914 0.004 0.000 2.295 99 V HA -0.292 3.821 4.120 -0.010 0.000 0.246 99 V C 2.715 178.819 176.094 0.017 0.000 1.049 99 V CA 1.926 64.242 62.300 0.027 0.000 1.024 99 V CB -0.521 31.334 31.823 0.053 0.000 0.648 99 V HN 0.517 nan 8.190 nan 0.000 0.447 100 M N -0.379 119.248 119.600 0.044 0.000 2.202 100 M HA -0.213 4.261 4.480 -0.010 0.000 0.262 100 M C 2.137 178.430 176.300 -0.013 0.000 1.063 100 M CA 1.665 57.014 55.300 0.082 0.000 1.097 100 M CB -1.222 31.502 32.600 0.207 0.000 1.382 100 M HN 0.517 nan 8.290 nan 0.000 0.413 101 E N 0.165 120.211 120.200 -0.258 0.000 2.051 101 E HA -0.219 4.125 4.350 -0.010 0.000 0.192 101 E C 2.016 178.389 176.600 -0.379 0.000 0.991 101 E CA 1.304 57.286 56.400 -0.696 0.000 0.799 101 E CB 0.116 29.346 29.700 -0.784 0.000 0.748 101 E HN 0.586 nan 8.360 nan 0.000 0.449 102 Q N -0.190 119.473 119.800 -0.229 0.000 2.020 102 Q HA -0.148 4.186 4.340 -0.010 0.000 0.202 102 Q C 2.342 178.159 176.000 -0.305 0.000 0.982 102 Q CA 1.763 57.454 55.803 -0.187 0.000 0.838 102 Q CB -0.024 28.700 28.738 -0.022 0.000 0.899 102 Q HN 0.185 nan 8.270 nan 0.000 0.423 103 V N 0.710 120.520 119.914 -0.173 0.000 2.332 103 V HA -0.234 3.880 4.120 -0.010 0.000 0.248 103 V C 2.243 178.195 176.094 -0.237 0.000 1.055 103 V CA 1.991 64.180 62.300 -0.185 0.000 1.038 103 V CB -1.323 30.502 31.823 0.003 0.000 0.651 103 V HN 0.584 nan 8.190 nan 0.000 0.450 104 G N -0.395 108.316 108.800 -0.149 0.000 2.440 104 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.218 104 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.218 104 G C 1.756 176.548 174.900 -0.179 0.000 1.154 104 G CA 1.176 46.213 45.100 -0.105 0.000 0.767 104 G HN 0.625 nan 8.290 nan 0.000 0.552 105 A N 0.872 123.538 122.820 -0.257 0.000 1.873 105 A HA 0.192 4.506 4.320 -0.010 0.000 0.215 105 A C 2.748 180.133 177.584 -0.332 0.000 1.186 105 A CA 2.038 53.917 52.037 -0.264 0.000 0.616 105 A CB -1.155 17.688 19.000 -0.261 0.000 0.823 105 A HN 0.554 nan 8.150 nan 0.000 0.442 106 G N 0.154 108.609 108.800 -0.575 0.000 2.476 106 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.218 106 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.218 106 G C 1.531 176.306 174.900 -0.208 0.000 1.164 106 G CA 1.299 46.018 45.100 -0.635 0.000 0.768 106 G HN 0.485 nan 8.290 nan 0.000 0.560 107 I N 0.283 120.732 120.570 -0.201 0.000 2.233 107 I HA -0.084 4.080 4.170 -0.010 0.000 0.243 107 I C 2.666 178.732 176.117 -0.084 0.000 1.093 107 I CA 1.294 62.541 61.300 -0.088 0.000 1.380 107 I CB -0.216 37.731 38.000 -0.087 0.000 1.067 107 I HN 0.149 nan 8.210 nan 0.000 0.413 108 K N 1.531 121.859 120.400 -0.120 0.000 2.074 108 K HA -0.289 4.024 4.320 -0.010 0.000 0.209 108 K C 2.215 178.725 176.600 -0.150 0.000 1.048 108 K CA 1.892 58.109 56.287 -0.116 0.000 0.926 108 K CB -0.051 32.378 32.500 -0.119 0.000 0.713 108 K HN 0.140 nan 8.250 nan 0.000 0.444 109 K N -1.135 119.127 120.400 -0.230 0.000 2.076 109 K HA -0.122 4.192 4.320 -0.010 0.000 0.204 109 K C 1.292 177.648 176.600 -0.407 0.000 1.051 109 K CA 1.359 57.402 56.287 -0.406 0.000 0.949 109 K CB 0.083 32.184 32.500 -0.664 0.000 0.726 109 K HN 0.184 nan 8.250 nan 0.000 0.443 110 Y N -1.596 118.671 120.300 -0.056 0.000 2.467 110 Y HA 0.383 4.928 4.550 -0.008 0.000 0.259 110 Y C 0.584 176.471 175.900 -0.022 0.000 1.084 110 Y CA -0.020 58.063 58.100 -0.027 0.000 1.275 110 Y CB 1.208 39.662 38.460 -0.011 0.000 1.208 110 Y HN 0.049 nan 8.280 nan 0.000 0.511 111 A N 0.627 123.505 122.820 0.097 0.000 3.129 111 A HA 0.375 4.689 4.320 -0.010 0.000 0.282 111 A C -1.965 175.625 177.584 0.010 0.000 0.948 111 A CA -0.826 51.242 52.037 0.051 0.000 1.027 111 A CB -0.136 18.890 19.000 0.043 0.000 1.123 111 A HN -0.011 nan 8.150 nan 0.000 0.485 112 P HA -0.097 nan 4.420 nan 0.000 0.226 112 P C 0.505 177.803 177.300 -0.004 0.000 1.153 112 P CA 1.099 64.189 63.100 -0.017 0.000 0.777 112 P CB 0.444 32.130 31.700 -0.023 0.000 0.794 113 E N -0.608 119.603 120.200 0.018 0.000 2.481 113 E HA 0.216 4.560 4.350 -0.010 0.000 0.198 113 E C 0.887 177.519 176.600 0.053 0.000 1.027 113 E CA -0.288 56.135 56.400 0.038 0.000 0.900 113 E CB 0.134 29.865 29.700 0.052 0.000 0.993 113 E HN 0.154 nan 8.360 nan 0.000 0.482 114 A N 1.192 124.027 122.820 0.025 0.000 2.445 114 A HA 0.149 4.463 4.320 -0.010 0.000 0.242 114 A C -0.249 177.318 177.584 -0.029 0.000 1.075 114 A CA -0.268 51.774 52.037 0.010 0.000 0.777 114 A CB -0.071 18.919 19.000 -0.016 0.000 1.013 114 A HN 0.137 nan 8.150 nan 0.000 0.493 115 F N 2.908 122.644 119.950 -0.357 0.000 2.438 115 F HA 0.469 4.990 4.527 -0.010 0.000 0.356 115 F C -0.147 175.472 175.800 -0.301 0.000 1.099 115 F CA -0.320 57.368 58.000 -0.520 0.000 1.185 115 F CB 0.782 39.005 39.000 -1.295 0.000 1.115 115 F HN 0.254 nan 8.300 nan 0.000 0.526 116 V N 8.131 127.683 119.914 -0.604 0.000 2.448 116 V HA 0.417 4.531 4.120 -0.010 0.000 0.295 116 V C -0.114 175.628 176.094 -0.588 0.000 1.025 116 V CA -0.760 61.272 62.300 -0.447 0.000 0.859 116 V CB 1.644 33.313 31.823 -0.255 0.000 0.988 116 V HN 0.560 nan 8.190 nan 0.000 0.431 117 I N 4.431 124.758 120.570 -0.405 0.000 2.410 117 I HA 0.370 4.534 4.170 -0.010 0.000 0.286 117 I C -0.246 175.774 176.117 -0.162 0.000 1.009 117 I CA -0.217 60.896 61.300 -0.313 0.000 1.111 117 I CB 1.595 39.457 38.000 -0.230 0.000 1.262 117 I HN 0.619 nan 8.210 nan 0.000 0.443 118 C N 7.133 126.352 119.300 -0.135 0.000 2.330 118 C HA 0.534 4.987 4.460 -0.010 0.000 0.344 118 C C 1.305 176.273 174.990 -0.037 0.000 1.273 118 C CA -0.204 58.765 59.018 -0.082 0.000 1.879 118 C CB -0.103 27.576 27.740 -0.102 0.000 2.376 118 C HN 0.865 nan 8.230 nan 0.000 0.534 119 I N 2.795 123.360 120.570 -0.008 0.000 4.312 119 I HA 0.046 4.209 4.170 -0.010 0.000 0.324 119 I C 1.058 177.196 176.117 0.035 0.000 1.298 119 I CA 0.266 61.580 61.300 0.023 0.000 1.231 119 I CB -0.161 37.859 38.000 0.034 0.000 1.152 119 I HN 0.627 nan 8.210 nan 0.000 0.421 120 T N 2.836 117.405 114.554 0.025 0.000 2.905 120 T HA -0.015 4.329 4.350 -0.010 0.000 0.299 120 T C 0.093 174.816 174.700 0.037 0.000 1.024 120 T CA 0.403 62.522 62.100 0.033 0.000 1.151 120 T CB -0.182 68.705 68.868 0.031 0.000 0.987 120 T HN 0.208 nan 8.240 nan 0.000 0.535 121 N N 3.700 122.428 118.700 0.046 0.000 2.515 121 N HA 0.322 5.056 4.740 -0.010 0.000 0.279 121 N C -2.508 173.026 175.510 0.040 0.000 1.164 121 N CA -1.525 51.555 53.050 0.050 0.000 0.982 121 N CB 0.703 39.227 38.487 0.061 0.000 1.170 121 N HN 0.370 nan 8.380 nan 0.000 0.474 122 P HA 0.008 nan 4.420 nan 0.000 0.287 122 P C 0.573 177.879 177.300 0.011 0.000 1.294 122 P CA -0.331 62.785 63.100 0.027 0.000 0.776 122 P CB 0.981 32.690 31.700 0.014 0.000 0.889 123 L N 3.623 124.848 121.223 0.004 0.000 1.971 123 L HA -0.188 4.146 4.340 -0.010 0.000 0.215 123 L C 1.303 178.153 176.870 -0.032 0.000 1.072 123 L CA 2.305 57.135 54.840 -0.018 0.000 0.758 123 L CB -0.931 41.100 42.059 -0.047 0.000 0.889 123 L HN 0.345 nan 8.230 nan 0.000 0.433 124 D N -0.157 120.217 120.400 -0.043 0.000 2.149 124 D HA -0.160 4.474 4.640 -0.010 0.000 0.198 124 D C 2.067 178.367 176.300 0.000 0.000 0.990 124 D CA 1.469 55.456 54.000 -0.021 0.000 0.839 124 D CB 0.193 40.965 40.800 -0.047 0.000 0.948 124 D HN 0.499 nan 8.370 nan 0.000 0.460 125 A N 0.990 123.803 122.820 -0.010 0.000 1.872 125 A HA -0.112 4.202 4.320 -0.010 0.000 0.214 125 A C 2.188 179.857 177.584 0.140 0.000 1.187 125 A CA 0.974 53.038 52.037 0.044 0.000 0.614 125 A CB -0.265 18.738 19.000 0.005 0.000 0.826 125 A HN 0.031 nan 8.150 nan 0.000 0.442 126 M N -0.533 119.102 119.600 0.057 0.000 2.086 126 M HA -0.099 4.374 4.480 -0.010 0.000 0.261 126 M C 2.271 178.546 176.300 -0.041 0.000 1.067 126 M CA 1.494 56.816 55.300 0.036 0.000 1.116 126 M CB -1.468 31.146 32.600 0.024 0.000 1.348 126 M HN 0.307 nan 8.290 nan 0.000 0.407 127 V N -0.935 118.906 119.914 -0.122 0.000 2.515 127 V HA -0.243 3.871 4.120 -0.010 0.000 0.250 127 V C 2.088 177.877 176.094 -0.509 0.000 1.058 127 V CA 1.659 63.772 62.300 -0.312 0.000 1.064 127 V CB -0.492 31.101 31.823 -0.385 0.000 0.675 127 V HN 0.644 nan 8.190 nan 0.000 0.461 128 W N 1.023 121.976 121.300 -0.577 0.000 2.355 128 W HA -0.125 4.529 4.660 -0.011 0.000 0.309 128 W C 2.330 178.666 176.519 -0.305 0.000 1.206 128 W CA 2.509 59.594 57.345 -0.433 0.000 1.284 128 W CB -0.548 28.830 29.460 -0.137 0.000 1.145 128 W HN 0.257 nan 8.180 nan 0.000 0.502 129 A N 0.239 122.920 122.820 -0.230 0.000 1.933 129 A HA -0.174 4.140 4.320 -0.010 0.000 0.218 129 A C 1.946 179.208 177.584 -0.537 0.000 1.175 129 A CA 1.767 53.460 52.037 -0.573 0.000 0.628 129 A CB -1.146 17.737 19.000 -0.195 0.000 0.814 129 A HN 0.446 nan 8.150 nan 0.000 0.444 130 L N 0.134 121.207 121.223 -0.250 0.000 2.056 130 L HA -0.175 4.159 4.340 -0.010 0.000 0.207 130 L C 2.570 179.329 176.870 -0.186 0.000 1.078 130 L CA 2.702 57.471 54.840 -0.120 0.000 0.749 130 L CB -0.722 41.280 42.059 -0.094 0.000 0.901 130 L HN 0.606 nan 8.230 nan 0.000 0.433 131 Q N -0.422 119.209 119.800 -0.282 0.000 2.167 131 Q HA -0.185 4.148 4.340 -0.010 0.000 0.202 131 Q C 1.941 177.802 176.000 -0.233 0.000 0.970 131 Q CA 1.767 57.449 55.803 -0.201 0.000 0.855 131 Q CB -0.519 28.161 28.738 -0.096 0.000 0.911 131 Q HN 0.463 nan 8.270 nan 0.000 0.438 132 K N -0.414 119.731 120.400 -0.426 0.000 2.002 132 K HA -0.069 4.245 4.320 -0.010 0.000 0.209 132 K C 1.819 178.259 176.600 -0.266 0.000 1.048 132 K CA 1.470 57.485 56.287 -0.453 0.000 0.930 132 K CB -0.289 31.744 32.500 -0.777 0.000 0.714 132 K HN 0.170 nan 8.250 nan 0.000 0.438 133 F N 1.512 121.335 119.950 -0.213 0.000 2.095 133 F HA -0.211 4.310 4.527 -0.010 0.000 0.298 133 F C 2.829 178.542 175.800 -0.145 0.000 1.104 133 F CA 1.541 59.444 58.000 -0.162 0.000 1.232 133 F CB -1.197 37.714 39.000 -0.149 0.000 0.987 133 F HN 0.087 nan 8.300 nan 0.000 0.475 134 S N -0.618 115.105 115.700 0.038 0.000 2.453 134 S HA 0.135 4.599 4.470 -0.010 0.000 0.231 134 S C 2.076 176.649 174.600 -0.045 0.000 1.005 134 S CA 0.733 58.915 58.200 -0.031 0.000 0.949 134 S CB -0.703 62.461 63.200 -0.059 0.000 0.774 134 S HN 0.635 nan 8.310 nan 0.000 0.510 135 G N 0.561 109.331 108.800 -0.051 0.000 2.196 135 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.268 135 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.268 135 G C -0.017 174.858 174.900 -0.042 0.000 0.975 135 G CA 0.532 45.602 45.100 -0.049 0.000 0.648 135 G HN 0.520 nan 8.290 nan 0.000 0.538 136 L N 1.524 122.718 121.223 -0.048 0.000 2.483 136 L HA 0.405 4.739 4.340 -0.010 0.000 0.275 136 L C -1.439 175.416 176.870 -0.026 0.000 1.220 136 L CA -1.327 53.487 54.840 -0.043 0.000 0.833 136 L CB -0.029 41.993 42.059 -0.060 0.000 1.102 136 L HN -0.061 nan 8.230 nan 0.000 0.490 137 P HA 0.046 nan 4.420 nan 0.000 0.268 137 P C -0.125 177.183 177.300 0.012 0.000 1.204 137 P CA -0.027 63.083 63.100 0.018 0.000 0.768 137 P CB 0.609 32.302 31.700 -0.010 0.000 0.842 138 A N 3.466 126.354 122.820 0.112 0.000 1.978 138 A HA -0.237 4.076 4.320 -0.010 0.000 0.220 138 A C 1.752 179.445 177.584 0.182 0.000 1.170 138 A CA 2.015 54.149 52.037 0.162 0.000 0.636 138 A CB -1.718 17.364 19.000 0.136 0.000 0.810 138 A HN 0.829 nan 8.150 nan 0.000 0.448 139 H N -2.260 116.876 119.070 0.110 0.000 2.561 139 H HA 0.167 4.717 4.556 -0.010 0.000 0.278 139 H C 1.139 176.602 175.328 0.225 0.000 1.014 139 H CA 1.233 57.363 56.048 0.137 0.000 1.211 139 H CB 0.165 29.986 29.762 0.099 0.000 1.365 139 H HN 0.205 nan 8.280 nan 0.000 0.594 140 K N 0.924 121.256 120.400 -0.113 0.000 2.358 140 K HA 0.247 4.560 4.320 -0.010 0.000 0.200 140 K C -0.590 175.997 176.600 -0.021 0.000 1.030 140 K CA -0.014 56.285 56.287 0.020 0.000 1.097 140 K CB 1.594 34.006 32.500 -0.147 0.000 0.862 140 K HN 0.175 nan 8.250 nan 0.000 0.534 141 V N 2.223 122.138 119.914 0.003 0.000 2.443 141 V HA 0.367 4.480 4.120 -0.010 0.000 0.293 141 V C -0.242 175.877 176.094 0.042 0.000 1.021 141 V CA -1.090 61.162 62.300 -0.079 0.000 0.848 141 V CB 1.767 33.566 31.823 -0.040 0.000 0.998 141 V HN -0.006 nan 8.190 nan 0.000 0.424 142 V N 1.796 121.633 119.914 -0.129 0.000 3.040 142 V HA 1.073 5.186 4.120 -0.010 0.000 0.312 142 V C 0.125 176.187 176.094 -0.054 0.000 1.115 142 V CA -0.564 61.752 62.300 0.026 0.000 0.998 142 V CB 2.054 33.900 31.823 0.040 0.000 1.042 142 V HN 0.895 nan 8.190 nan 0.000 0.433 143 G N 2.422 111.239 108.800 0.028 0.000 2.416 143 G HA2 0.591 4.544 3.960 -0.010 0.000 0.329 143 G HA3 0.591 4.544 3.960 -0.010 0.000 0.329 143 G C -0.648 174.258 174.900 0.011 0.000 1.173 143 G CA -0.814 44.277 45.100 -0.015 0.000 0.929 143 G HN 0.821 nan 8.290 nan 0.000 0.475 144 M N 2.653 122.257 119.600 0.008 0.000 2.144 144 M HA 0.603 5.076 4.480 -0.010 0.000 0.356 144 M C 0.187 176.515 176.300 0.047 0.000 1.217 144 M CA -0.353 54.969 55.300 0.037 0.000 1.087 144 M CB 1.000 33.628 32.600 0.046 0.000 1.609 144 M HN 0.671 nan 8.290 nan 0.000 0.467 145 A N 4.260 127.102 122.820 0.038 0.000 1.554 145 A HA 0.316 4.630 4.320 -0.010 0.000 0.198 145 A C 1.398 179.039 177.584 0.095 0.000 1.649 145 A CA 0.549 52.591 52.037 0.009 0.000 1.362 145 A CB -1.110 17.688 19.000 -0.336 0.000 1.254 145 A HN 0.760 nan 8.150 nan 0.000 0.492 146 G N 0.484 109.295 108.800 0.019 0.000 2.556 146 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.220 146 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.220 146 G C 1.444 176.387 174.900 0.072 0.000 1.156 146 G CA 2.056 47.181 45.100 0.042 0.000 0.766 146 G HN 0.631 nan 8.290 nan 0.000 0.583 147 V N 0.510 120.464 119.914 0.067 0.000 2.490 147 V HA -0.114 4.000 4.120 -0.010 0.000 0.250 147 V C 2.633 178.771 176.094 0.073 0.000 1.061 147 V CA 1.621 63.958 62.300 0.062 0.000 1.064 147 V CB -0.323 31.535 31.823 0.057 0.000 0.670 147 V HN 0.379 nan 8.190 nan 0.000 0.461 148 L N 0.288 121.572 121.223 0.102 0.000 2.044 148 L HA -0.094 4.240 4.340 -0.010 0.000 0.205 148 L C 2.111 179.031 176.870 0.083 0.000 1.075 148 L CA 2.018 56.908 54.840 0.085 0.000 0.747 148 L CB -0.938 41.182 42.059 0.102 0.000 0.903 148 L HN 0.250 nan 8.230 nan 0.000 0.435 149 D N -0.876 119.614 120.400 0.151 0.000 2.123 149 D HA -0.204 4.429 4.640 -0.010 0.000 0.196 149 D C 2.347 178.738 176.300 0.153 0.000 0.992 149 D CA 1.561 55.651 54.000 0.150 0.000 0.833 149 D CB -0.174 40.752 40.800 0.209 0.000 0.954 149 D HN 0.468 nan 8.370 nan 0.000 0.455 150 S N 0.171 115.954 115.700 0.138 0.000 2.368 150 S HA -0.113 4.351 4.470 -0.010 0.000 0.224 150 S C 2.061 176.714 174.600 0.087 0.000 1.029 150 S CA 1.449 59.730 58.200 0.135 0.000 0.988 150 S CB -0.107 63.139 63.200 0.078 0.000 0.838 150 S HN 0.226 nan 8.310 nan 0.000 0.462 151 A N 2.076 124.923 122.820 0.046 0.000 1.883 151 A HA -0.085 4.229 4.320 -0.010 0.000 0.217 151 A C 2.331 179.885 177.584 -0.050 0.000 1.186 151 A CA 1.453 53.493 52.037 0.005 0.000 0.624 151 A CB -0.680 18.315 19.000 -0.008 0.000 0.822 151 A HN 0.627 nan 8.150 nan 0.000 0.444 152 R N -1.962 118.475 120.500 -0.104 0.000 2.073 152 R HA -0.099 4.235 4.340 -0.010 0.000 0.234 152 R C 2.054 178.023 176.300 -0.553 0.000 1.134 152 R CA 1.447 57.315 56.100 -0.387 0.000 0.952 152 R CB -0.566 29.560 30.300 -0.290 0.000 0.850 152 R HN 0.547 nan 8.270 nan 0.000 0.433 153 F N 2.190 121.976 119.950 -0.272 0.000 2.095 153 F HA -0.155 4.365 4.527 -0.011 0.000 0.298 153 F C 2.138 177.907 175.800 -0.051 0.000 1.104 153 F CA 1.514 59.472 58.000 -0.068 0.000 1.232 153 F CB -0.399 38.634 39.000 0.055 0.000 0.987 153 F HN -0.132 nan 8.300 nan 0.000 0.475 154 R N -1.560 118.972 120.500 0.054 0.000 2.081 154 R HA -0.239 4.095 4.340 -0.010 0.000 0.235 154 R C 2.192 178.516 176.300 0.040 0.000 1.131 154 R CA 1.807 57.906 56.100 -0.001 0.000 0.960 154 R CB -1.065 29.240 30.300 0.009 0.000 0.856 154 R HN 0.390 nan 8.270 nan 0.000 0.436 155 Y N 0.874 121.103 120.300 -0.118 0.000 2.128 155 Y HA -0.252 4.292 4.550 -0.010 0.000 0.284 155 Y C 1.738 177.662 175.900 0.040 0.000 1.154 155 Y CA 1.408 59.452 58.100 -0.092 0.000 1.149 155 Y CB -0.300 38.051 38.460 -0.182 0.000 0.976 155 Y HN -0.110 nan 8.280 nan 0.000 0.505 156 F N -0.032 119.876 119.950 -0.070 0.000 2.134 156 F HA -0.202 4.319 4.527 -0.011 0.000 0.299 156 F C 2.296 177.964 175.800 -0.220 0.000 1.097 156 F CA 1.131 59.023 58.000 -0.180 0.000 1.264 156 F CB -1.423 37.589 39.000 0.021 0.000 1.001 156 F HN 0.080 nan 8.300 nan 0.000 0.479 157 L N -0.143 121.112 121.223 0.052 0.000 2.083 157 L HA -0.208 4.126 4.340 -0.010 0.000 0.209 157 L C 2.694 179.466 176.870 -0.163 0.000 1.083 157 L CA 1.501 56.233 54.840 -0.178 0.000 0.752 157 L CB -0.963 41.079 42.059 -0.028 0.000 0.899 157 L HN 0.268 nan 8.230 nan 0.000 0.433 158 S N -0.365 115.303 115.700 -0.053 0.000 2.370 158 S HA -0.205 4.258 4.470 -0.010 0.000 0.226 158 S C 1.802 176.357 174.600 -0.075 0.000 1.033 158 S CA 1.238 59.437 58.200 -0.002 0.000 1.011 158 S CB -0.300 62.907 63.200 0.013 0.000 0.852 158 S HN 0.433 nan 8.310 nan 0.000 0.457 159 E N 0.876 120.939 120.200 -0.228 0.000 2.152 159 E HA -0.068 4.275 4.350 -0.010 0.000 0.192 159 E C 2.125 178.638 176.600 -0.146 0.000 0.983 159 E CA 1.141 57.423 56.400 -0.197 0.000 0.818 159 E CB -0.309 29.209 29.700 -0.304 0.000 0.758 159 E HN 0.717 nan 8.360 nan 0.000 0.467 160 E N 0.417 120.484 120.200 -0.221 0.000 2.077 160 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 160 E C 1.295 177.810 176.600 -0.141 0.000 0.989 160 E CA 1.137 57.381 56.400 -0.261 0.000 0.800 160 E CB -0.151 29.253 29.700 -0.495 0.000 0.746 160 E HN 0.128 nan 8.360 nan 0.000 0.452 161 F N 0.071 120.037 119.950 0.027 0.000 2.749 161 F HA 0.274 4.795 4.527 -0.010 0.000 0.300 161 F C 0.778 176.523 175.800 -0.092 0.000 1.103 161 F CA 0.309 58.307 58.000 -0.003 0.000 1.342 161 F CB -0.721 38.387 39.000 0.180 0.000 1.098 161 F HN -0.033 nan 8.300 nan 0.000 0.586 162 N N 0.816 119.569 118.700 0.088 0.000 2.738 162 N HA -0.171 4.562 4.740 -0.010 0.000 0.249 162 N C -0.788 174.749 175.510 0.045 0.000 1.047 162 N CA 0.778 53.844 53.050 0.028 0.000 0.707 162 N CB -1.071 37.404 38.487 -0.021 0.000 0.937 162 N HN 0.192 nan 8.380 nan 0.000 0.545 163 V N -3.518 116.459 119.914 0.105 0.000 3.126 163 V HA 0.776 4.890 4.120 -0.010 0.000 0.314 163 V C 0.792 176.945 176.094 0.099 0.000 1.138 163 V CA -0.521 61.844 62.300 0.108 0.000 1.034 163 V CB 1.553 33.483 31.823 0.178 0.000 1.075 163 V HN 0.251 nan 8.190 nan 0.000 0.442 164 S N 0.157 115.908 115.700 0.086 0.000 2.558 164 S HA 0.104 4.568 4.470 -0.010 0.000 0.288 164 S C 1.242 175.895 174.600 0.088 0.000 1.318 164 S CA 0.037 58.283 58.200 0.077 0.000 1.056 164 S CB 0.965 64.202 63.200 0.062 0.000 0.853 164 S HN 1.935 nan 8.310 nan 0.000 0.505 165 V N 2.844 122.810 119.914 0.087 0.000 2.594 165 V HA -0.092 4.021 4.120 -0.010 0.000 0.253 165 V C 1.849 177.984 176.094 0.068 0.000 1.069 165 V CA 1.930 64.283 62.300 0.089 0.000 1.082 165 V CB -1.059 30.825 31.823 0.102 0.000 0.680 165 V HN 0.911 nan 8.190 nan 0.000 0.469 166 E N 0.387 120.622 120.200 0.059 0.000 2.347 166 E HA -0.121 4.223 4.350 -0.010 0.000 0.196 166 E C 1.141 177.769 176.600 0.046 0.000 1.008 166 E CA 1.147 57.574 56.400 0.045 0.000 0.852 166 E CB -0.115 29.608 29.700 0.038 0.000 0.783 166 E HN 0.700 nan 8.360 nan 0.000 0.505 167 D N 0.461 120.896 120.400 0.059 0.000 2.363 167 D HA 0.056 4.690 4.640 -0.010 0.000 0.214 167 D C -0.234 176.104 176.300 0.063 0.000 1.093 167 D CA 0.180 54.215 54.000 0.057 0.000 0.837 167 D CB 1.001 41.841 40.800 0.067 0.000 0.948 167 D HN -0.074 nan 8.370 nan 0.000 0.507 168 V N 0.990 120.945 119.914 0.068 0.000 2.427 168 V HA 0.348 4.461 4.120 -0.010 0.000 0.286 168 V C 0.464 176.569 176.094 0.020 0.000 1.034 168 V CA -0.290 62.046 62.300 0.059 0.000 0.893 168 V CB 1.936 33.806 31.823 0.079 0.000 0.982 168 V HN -0.123 nan 8.190 nan 0.000 0.452 169 T N 4.278 118.833 114.554 0.001 0.000 2.841 169 T HA 0.682 5.025 4.350 -0.010 0.000 0.283 169 T C -0.405 174.273 174.700 -0.036 0.000 1.000 169 T CA -0.432 61.668 62.100 -0.000 0.000 0.977 169 T CB 1.705 70.586 68.868 0.022 0.000 0.979 169 T HN 0.794 nan 8.240 nan 0.000 0.446 170 V N 0.786 120.676 119.914 -0.040 0.000 3.001 170 V HA 0.872 4.986 4.120 -0.010 0.000 0.314 170 V C -1.471 174.707 176.094 0.140 0.000 1.099 170 V CA -1.257 61.009 62.300 -0.057 0.000 0.989 170 V CB 2.123 33.743 31.823 -0.338 0.000 1.040 170 V HN 0.804 nan 8.190 nan 0.000 0.434 171 F N 3.806 123.803 119.950 0.078 0.000 2.460 171 F HA 0.785 5.306 4.527 -0.010 0.000 0.341 171 F C -0.449 175.458 175.800 0.180 0.000 1.130 171 F CA -0.543 57.542 58.000 0.143 0.000 0.962 171 F CB 1.739 40.865 39.000 0.210 0.000 1.171 171 F HN 0.743 nan 8.300 nan 0.000 0.436 172 V N 5.275 125.191 119.914 0.002 0.000 2.735 172 V HA 0.742 4.856 4.120 -0.010 0.000 0.310 172 V C -1.289 174.791 176.094 -0.024 0.000 1.061 172 V CA -0.838 61.524 62.300 0.104 0.000 0.913 172 V CB 1.663 33.569 31.823 0.137 0.000 1.005 172 V HN 0.766 nan 8.190 nan 0.000 0.428 173 L N 3.671 124.954 121.223 0.099 0.000 2.301 173 L HA 1.001 5.334 4.340 -0.010 0.000 0.264 173 L C 0.993 177.896 176.870 0.056 0.000 1.016 173 L CA -0.027 54.867 54.840 0.089 0.000 0.821 173 L CB 1.808 44.004 42.059 0.228 0.000 1.346 173 L HN 1.333 nan 8.230 nan 0.000 0.429 174 G N 0.249 109.047 108.800 -0.003 0.000 2.553 174 G HA2 -0.042 3.912 3.960 -0.010 0.000 0.242 174 G HA3 -0.042 3.912 3.960 -0.010 0.000 0.242 174 G C -0.048 174.792 174.900 -0.099 0.000 1.277 174 G CA -0.302 44.739 45.100 -0.099 0.000 0.910 174 G HN 1.066 nan 8.290 nan 0.000 0.576 175 G N -2.145 106.581 108.800 -0.122 0.000 2.857 175 G HA2 0.630 4.583 3.960 -0.010 0.000 0.217 175 G HA3 0.630 4.583 3.960 -0.010 0.000 0.217 175 G C -0.117 174.697 174.900 -0.142 0.000 1.357 175 G CA -0.006 44.977 45.100 -0.194 0.000 1.033 175 G HN 0.847 nan 8.290 nan 0.000 0.571 176 H N -0.692 118.377 119.070 -0.001 0.000 2.597 176 H HA 0.447 4.997 4.556 -0.011 0.000 0.370 176 H C 1.422 176.749 175.328 -0.003 0.000 1.281 176 H CA 0.392 56.443 56.048 0.005 0.000 1.422 176 H CB 0.370 30.138 29.762 0.010 0.000 1.524 176 H HN 1.033 nan 8.280 nan 0.000 0.607 177 G N 1.077 109.971 108.800 0.156 0.000 2.611 177 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.301 177 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.301 177 G C 0.874 175.796 174.900 0.038 0.000 1.233 177 G CA 0.665 45.808 45.100 0.072 0.000 0.993 177 G HN 0.675 nan 8.290 nan 0.000 0.553 178 D N 0.968 121.380 120.400 0.020 0.000 2.309 178 D HA -0.048 4.585 4.640 -0.010 0.000 0.212 178 D C 2.586 178.882 176.300 -0.007 0.000 0.968 178 D CA 1.731 55.733 54.000 0.003 0.000 0.882 178 D CB -0.192 40.606 40.800 -0.004 0.000 0.918 178 D HN 0.593 nan 8.370 nan 0.000 0.503 179 S N -0.507 115.187 115.700 -0.011 0.000 2.575 179 S HA 0.038 4.502 4.470 -0.010 0.000 0.215 179 S C 0.818 175.396 174.600 -0.037 0.000 0.966 179 S CA -0.463 57.712 58.200 -0.042 0.000 0.911 179 S CB -0.079 63.080 63.200 -0.067 0.000 0.780 179 S HN 0.105 nan 8.310 nan 0.000 0.514 180 M N 2.505 122.107 119.600 0.003 0.000 2.217 180 M HA 0.321 4.795 4.480 -0.010 0.000 0.354 180 M C -1.463 174.862 176.300 0.041 0.000 1.225 180 M CA -0.027 55.289 55.300 0.027 0.000 1.137 180 M CB 0.949 33.583 32.600 0.058 0.000 1.576 180 M HN 0.056 nan 8.290 nan 0.000 0.461 181 V N 8.048 128.008 119.914 0.075 0.000 2.289 181 V HA 0.401 4.514 4.120 -0.010 0.000 0.272 181 V C -2.179 174.023 176.094 0.179 0.000 1.026 181 V CA -1.308 61.064 62.300 0.120 0.000 0.807 181 V CB 0.638 32.560 31.823 0.165 0.000 1.044 181 V HN 0.740 nan 8.190 nan 0.000 0.443 182 P HA 0.385 nan 4.420 nan 0.000 0.282 182 P C -0.999 176.459 177.300 0.263 0.000 1.249 182 P CA -0.492 62.776 63.100 0.280 0.000 0.806 182 P CB 2.017 33.882 31.700 0.274 0.000 0.984 183 L N 2.429 123.847 121.223 0.324 0.000 2.337 183 L HA 0.359 4.692 4.340 -0.010 0.000 0.269 183 L C 1.591 178.563 176.870 0.170 0.000 1.018 183 L CA -0.293 54.642 54.840 0.158 0.000 0.876 183 L CB 0.575 42.627 42.059 -0.011 0.000 1.236 183 L HN 0.430 nan 8.230 nan 0.000 0.436 184 A N 3.717 126.634 122.820 0.162 0.000 1.948 184 A HA -0.213 4.100 4.320 -0.010 0.000 0.220 184 A C 2.186 179.824 177.584 0.090 0.000 1.177 184 A CA 2.095 54.230 52.037 0.162 0.000 0.636 184 A CB -0.429 18.662 19.000 0.152 0.000 0.815 184 A HN 0.822 nan 8.150 nan 0.000 0.449 185 R N -3.079 117.427 120.500 0.010 0.000 2.276 185 R HA -0.004 4.330 4.340 -0.010 0.000 0.203 185 R C 0.544 176.926 176.300 0.138 0.000 1.017 185 R CA 1.027 57.127 56.100 -0.001 0.000 1.010 185 R CB -0.227 30.010 30.300 -0.105 0.000 0.900 185 R HN 0.442 nan 8.270 nan 0.000 0.469 186 Y N 1.029 121.271 120.300 -0.096 0.000 2.584 186 Y HA 0.422 4.965 4.550 -0.011 0.000 0.254 186 Y C -0.056 175.854 175.900 0.017 0.000 1.177 186 Y CA -1.380 56.636 58.100 -0.139 0.000 1.216 186 Y CB 0.608 38.759 38.460 -0.515 0.000 1.172 186 Y HN -0.042 nan 8.280 nan 0.000 0.529 187 S N 0.033 115.831 115.700 0.165 0.000 2.549 187 S HA 0.707 5.171 4.470 -0.010 0.000 0.297 187 S C 0.282 174.898 174.600 0.027 0.000 1.115 187 S CA -0.505 57.741 58.200 0.076 0.000 1.059 187 S CB 2.239 65.433 63.200 -0.011 0.000 1.046 187 S HN 0.304 nan 8.310 nan 0.000 0.506 188 T N -1.566 112.986 114.554 -0.004 0.000 2.843 188 T HA 0.695 5.038 4.350 -0.010 0.000 0.302 188 T C -1.417 173.264 174.700 -0.032 0.000 1.232 188 T CA -0.696 61.384 62.100 -0.033 0.000 1.009 188 T CB 0.973 69.819 68.868 -0.036 0.000 1.254 188 T HN 0.295 nan 8.240 nan 0.000 0.504 189 V N 2.023 121.878 119.914 -0.098 0.000 2.409 189 V HA 0.698 4.812 4.120 -0.010 0.000 0.291 189 V C 1.025 177.068 176.094 -0.086 0.000 1.020 189 V CA -0.059 62.203 62.300 -0.064 0.000 0.848 189 V CB 0.478 32.237 31.823 -0.106 0.000 0.990 189 V HN 1.894 nan 8.190 nan 0.000 0.430 190 A N 4.191 126.996 122.820 -0.025 0.000 2.771 190 A HA -0.047 4.267 4.320 -0.010 0.000 0.294 190 A C 1.814 179.368 177.584 -0.050 0.000 1.500 190 A CA 1.575 53.597 52.037 -0.025 0.000 0.829 190 A CB -1.544 17.450 19.000 -0.011 0.000 0.998 190 A HN 2.624 nan 8.150 nan 0.000 0.526 191 G N -2.690 106.077 108.800 -0.056 0.000 2.199 191 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.254 191 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.254 191 G C 0.143 174.991 174.900 -0.088 0.000 0.982 191 G CA 0.276 45.339 45.100 -0.062 0.000 0.632 191 G HN 1.444 nan 8.290 nan 0.000 0.529 192 I N 2.978 123.467 120.570 -0.135 0.000 2.352 192 I HA 0.320 4.484 4.170 -0.010 0.000 0.290 192 I C -1.902 174.109 176.117 -0.176 0.000 1.036 192 I CA -2.212 58.977 61.300 -0.185 0.000 1.336 192 I CB 1.268 39.081 38.000 -0.311 0.000 1.407 192 I HN -0.119 nan 8.210 nan 0.000 0.497 193 P HA 0.120 nan 4.420 nan 0.000 0.272 193 P C 0.933 178.178 177.300 -0.093 0.000 1.223 193 P CA -0.328 62.731 63.100 -0.069 0.000 0.784 193 P CB 0.739 32.424 31.700 -0.025 0.000 0.923 194 L N 3.064 124.273 121.223 -0.024 0.000 2.021 194 L HA -0.189 4.145 4.340 -0.010 0.000 0.215 194 L C -0.582 176.294 176.870 0.009 0.000 1.074 194 L CA 2.405 57.261 54.840 0.027 0.000 0.760 194 L CB -2.221 39.916 42.059 0.130 0.000 0.889 194 L HN 0.418 nan 8.230 nan 0.000 0.433 195 P HA -0.121 nan 4.420 nan 0.000 0.218 195 P C 0.828 178.105 177.300 -0.040 0.000 1.149 195 P CA 1.277 64.378 63.100 0.002 0.000 0.817 195 P CB -0.024 31.678 31.700 0.003 0.000 0.785 196 D N -0.865 119.485 120.400 -0.084 0.000 2.144 196 D HA -0.071 4.563 4.640 -0.010 0.000 0.200 196 D C 1.982 178.154 176.300 -0.214 0.000 0.978 196 D CA 0.859 54.781 54.000 -0.130 0.000 0.833 196 D CB -0.770 39.941 40.800 -0.148 0.000 0.961 196 D HN 0.154 nan 8.370 nan 0.000 0.470 197 L N 0.067 121.108 121.223 -0.302 0.000 2.083 197 L HA -0.123 4.211 4.340 -0.010 0.000 0.209 197 L C 2.369 179.142 176.870 -0.161 0.000 1.083 197 L CA 0.529 55.067 54.840 -0.502 0.000 0.752 197 L CB -0.323 41.330 42.059 -0.678 0.000 0.899 197 L HN -0.028 nan 8.230 nan 0.000 0.433 198 V N -0.079 119.827 119.914 -0.013 0.000 2.358 198 V HA -0.264 3.850 4.120 -0.010 0.000 0.246 198 V C 2.450 178.577 176.094 0.055 0.000 1.047 198 V CA 1.669 64.019 62.300 0.085 0.000 1.035 198 V CB -0.477 31.404 31.823 0.096 0.000 0.658 198 V HN 0.405 nan 8.190 nan 0.000 0.452 199 K N -0.433 119.971 120.400 0.006 0.000 2.147 199 K HA -0.112 4.202 4.320 -0.010 0.000 0.205 199 K C 1.978 178.590 176.600 0.019 0.000 1.049 199 K CA 1.490 57.782 56.287 0.008 0.000 0.936 199 K CB -0.230 32.261 32.500 -0.015 0.000 0.722 199 K HN 0.408 nan 8.250 nan 0.000 0.446 200 M N -0.666 118.933 119.600 -0.002 0.000 2.619 200 M HA 0.025 4.499 4.480 -0.010 0.000 0.251 200 M C 0.900 177.319 176.300 0.199 0.000 1.106 200 M CA 0.868 56.203 55.300 0.058 0.000 1.086 200 M CB 0.489 33.061 32.600 -0.047 0.000 1.465 200 M HN 0.434 nan 8.290 nan 0.000 0.506 201 G N -1.151 107.766 108.800 0.196 0.000 2.141 201 G HA2 -0.215 3.738 3.960 -0.010 0.000 0.242 201 G HA3 -0.215 3.738 3.960 -0.010 0.000 0.242 201 G C 0.168 175.265 174.900 0.330 0.000 0.982 201 G CA -0.058 45.173 45.100 0.218 0.000 0.662 201 G HN 0.510 nan 8.290 nan 0.000 0.527 202 W N 0.282 121.607 121.300 0.042 0.000 2.425 202 W HA 0.402 5.056 4.660 -0.011 0.000 0.277 202 W C 1.640 178.330 176.519 0.284 0.000 1.231 202 W CA 1.531 58.934 57.345 0.096 0.000 1.248 202 W CB -0.116 29.259 29.460 -0.141 0.000 1.117 202 W HN 0.502 nan 8.180 nan 0.000 0.568 203 T N -2.055 112.786 114.554 0.477 0.000 2.693 203 T HA 0.398 4.742 4.350 -0.010 0.000 0.304 203 T C -0.694 174.138 174.700 0.220 0.000 1.471 203 T CA -0.343 61.954 62.100 0.328 0.000 0.993 203 T CB 0.452 69.531 68.868 0.351 0.000 1.554 203 T HN -0.220 nan 8.240 nan 0.000 0.496 204 S N 1.062 116.849 115.700 0.146 0.000 2.651 204 S HA 0.426 4.889 4.470 -0.010 0.000 0.291 204 S C 1.045 175.705 174.600 0.100 0.000 1.141 204 S CA -0.423 57.841 58.200 0.106 0.000 1.027 204 S CB 1.623 64.865 63.200 0.070 0.000 1.043 204 S HN 0.754 nan 8.310 nan 0.000 0.530 205 Q N 0.919 120.768 119.800 0.081 0.000 2.077 205 Q HA -0.160 4.174 4.340 -0.010 0.000 0.206 205 Q C 1.169 177.201 176.000 0.054 0.000 0.989 205 Q CA 2.393 58.239 55.803 0.071 0.000 0.853 205 Q CB -0.683 28.087 28.738 0.054 0.000 0.907 205 Q HN 0.851 nan 8.270 nan 0.000 0.418 206 D N -0.319 120.105 120.400 0.040 0.000 2.133 206 D HA -0.156 4.478 4.640 -0.010 0.000 0.195 206 D C 1.658 177.969 176.300 0.018 0.000 0.997 206 D CA 1.307 55.321 54.000 0.024 0.000 0.840 206 D CB -0.031 40.779 40.800 0.017 0.000 0.947 206 D HN 0.290 nan 8.370 nan 0.000 0.452 207 K N -0.296 120.121 120.400 0.028 0.000 2.031 207 K HA -0.077 4.237 4.320 -0.010 0.000 0.205 207 K C 1.983 178.596 176.600 0.021 0.000 1.049 207 K CA 0.234 56.529 56.287 0.013 0.000 0.939 207 K CB -0.230 32.282 32.500 0.020 0.000 0.717 207 K HN 0.002 nan 8.250 nan 0.000 0.438 208 L N 2.126 123.388 121.223 0.065 0.000 2.013 208 L HA -0.254 4.080 4.340 -0.010 0.000 0.212 208 L C 1.329 178.235 176.870 0.059 0.000 1.073 208 L CA 2.005 56.905 54.840 0.100 0.000 0.753 208 L CB -0.580 41.571 42.059 0.154 0.000 0.890 208 L HN 0.171 nan 8.230 nan 0.000 0.432 209 D N -0.352 120.070 120.400 0.037 0.000 2.149 209 D HA -0.197 4.437 4.640 -0.010 0.000 0.198 209 D C 2.188 178.470 176.300 -0.029 0.000 0.990 209 D CA 1.373 55.377 54.000 0.006 0.000 0.839 209 D CB -0.083 40.722 40.800 0.008 0.000 0.948 209 D HN 0.427 nan 8.370 nan 0.000 0.460 210 K N 0.016 120.396 120.400 -0.034 0.000 2.148 210 K HA -0.012 4.302 4.320 -0.010 0.000 0.204 210 K C 2.237 178.775 176.600 -0.103 0.000 1.050 210 K CA 0.469 56.717 56.287 -0.066 0.000 0.942 210 K CB 0.046 32.505 32.500 -0.068 0.000 0.724 210 K HN 0.163 nan 8.250 nan 0.000 0.446 211 I N 0.836 121.357 120.570 -0.082 0.000 2.252 211 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 211 I C 2.082 178.112 176.117 -0.144 0.000 1.102 211 I CA 1.094 62.346 61.300 -0.080 0.000 1.385 211 I CB -0.136 37.897 38.000 0.054 0.000 1.064 211 I HN 0.093 nan 8.210 nan 0.000 0.414 212 I N 0.232 120.672 120.570 -0.216 0.000 2.163 212 I HA -0.330 3.833 4.170 -0.010 0.000 0.243 212 I C 2.641 178.641 176.117 -0.195 0.000 1.085 212 I CA 1.320 62.406 61.300 -0.357 0.000 1.347 212 I CB -0.315 37.551 38.000 -0.223 0.000 1.044 212 I HN 0.267 nan 8.210 nan 0.000 0.408 213 Q N 1.174 120.904 119.800 -0.117 0.000 2.124 213 Q HA -0.217 4.117 4.340 -0.010 0.000 0.202 213 Q C 2.219 178.178 176.000 -0.069 0.000 0.977 213 Q CA 1.623 57.379 55.803 -0.078 0.000 0.850 213 Q CB -0.306 28.394 28.738 -0.062 0.000 0.901 213 Q HN 0.287 nan 8.270 nan 0.000 0.429 214 R N -1.045 119.393 120.500 -0.103 0.000 2.096 214 R HA -0.100 4.234 4.340 -0.010 0.000 0.235 214 R C 1.769 178.121 176.300 0.087 0.000 1.127 214 R CA 1.767 57.798 56.100 -0.115 0.000 0.968 214 R CB -0.207 29.849 30.300 -0.407 0.000 0.861 214 R HN 0.317 nan 8.270 nan 0.000 0.440 215 T N 0.506 115.142 114.554 0.137 0.000 2.746 215 T HA -0.098 4.246 4.350 -0.010 0.000 0.267 215 T C 1.733 176.474 174.700 0.069 0.000 1.039 215 T CA 1.279 63.479 62.100 0.166 0.000 1.142 215 T CB -0.155 68.683 68.868 -0.049 0.000 0.866 215 T HN 0.359 nan 8.240 nan 0.000 0.444 216 R N 1.186 121.692 120.500 0.010 0.000 2.083 216 R HA -0.089 4.245 4.340 -0.010 0.000 0.237 216 R C 1.420 177.734 176.300 0.024 0.000 1.137 216 R CA 1.506 57.616 56.100 0.017 0.000 0.951 216 R CB -0.262 30.035 30.300 -0.005 0.000 0.851 216 R HN 0.362 nan 8.270 nan 0.000 0.434 217 D N -0.625 119.786 120.400 0.019 0.000 2.325 217 D HA 0.044 4.678 4.640 -0.010 0.000 0.225 217 D C 1.501 177.819 176.300 0.031 0.000 1.096 217 D CA 0.309 54.318 54.000 0.014 0.000 0.844 217 D CB 0.266 41.065 40.800 -0.002 0.000 0.925 217 D HN 0.339 nan 8.370 nan 0.000 0.513 218 G N 0.976 109.813 108.800 0.061 0.000 2.422 218 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.218 218 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.218 218 G C 1.643 176.567 174.900 0.039 0.000 1.146 218 G CA 0.866 46.030 45.100 0.107 0.000 0.769 218 G HN 0.380 nan 8.290 nan 0.000 0.547 219 G N 0.996 109.781 108.800 -0.025 0.000 2.402 219 G HA2 0.080 4.034 3.960 -0.010 0.000 0.216 219 G HA3 0.080 4.034 3.960 -0.010 0.000 0.216 219 G C 2.023 176.916 174.900 -0.011 0.000 1.162 219 G CA 1.421 46.492 45.100 -0.048 0.000 0.777 219 G HN 0.622 nan 8.290 nan 0.000 0.539 220 A N 0.558 123.375 122.820 -0.004 0.000 1.969 220 A HA 0.031 4.344 4.320 -0.010 0.000 0.218 220 A C 2.101 179.692 177.584 0.012 0.000 1.169 220 A CA 1.917 53.957 52.037 0.005 0.000 0.635 220 A CB -0.366 18.637 19.000 0.004 0.000 0.810 220 A HN 0.505 nan 8.150 nan 0.000 0.445 221 E N 0.026 120.238 120.200 0.020 0.000 2.051 221 E HA -0.180 4.163 4.350 -0.010 0.000 0.192 221 E C 1.793 178.411 176.600 0.030 0.000 0.991 221 E CA 1.444 57.860 56.400 0.026 0.000 0.799 221 E CB -0.161 29.565 29.700 0.043 0.000 0.748 221 E HN 0.512 nan 8.360 nan 0.000 0.449 222 I N 1.042 121.631 120.570 0.033 0.000 2.226 222 I HA -0.211 3.953 4.170 -0.010 0.000 0.245 222 I C 2.551 178.687 176.117 0.032 0.000 1.100 222 I CA 0.753 62.071 61.300 0.030 0.000 1.374 222 I CB -1.033 36.978 38.000 0.019 0.000 1.057 222 I HN 0.126 nan 8.210 nan 0.000 0.413 223 V N 1.556 121.486 119.914 0.027 0.000 2.287 223 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 223 V C 2.704 178.813 176.094 0.025 0.000 1.053 223 V CA 2.202 64.519 62.300 0.028 0.000 1.027 223 V CB -1.452 30.383 31.823 0.021 0.000 0.646 223 V HN 0.534 nan 8.190 nan 0.000 0.447 224 G N -0.864 107.948 108.800 0.020 0.000 2.448 224 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.219 224 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.219 224 G C 1.541 176.453 174.900 0.020 0.000 1.127 224 G CA 0.776 45.886 45.100 0.017 0.000 0.766 224 G HN 0.481 nan 8.290 nan 0.000 0.552 225 L N -0.505 120.733 121.223 0.025 0.000 2.168 225 L HA 0.217 4.550 4.340 -0.010 0.000 0.203 225 L C 2.756 179.647 176.870 0.034 0.000 1.078 225 L CA 0.218 55.074 54.840 0.027 0.000 0.780 225 L CB -0.242 41.834 42.059 0.028 0.000 0.939 225 L HN 0.135 nan 8.230 nan 0.000 0.451 226 L N -0.636 120.613 121.223 0.044 0.000 2.109 226 L HA -0.160 4.174 4.340 -0.010 0.000 0.207 226 L C 1.704 178.601 176.870 0.045 0.000 1.086 226 L CA 0.938 55.813 54.840 0.057 0.000 0.760 226 L CB -0.286 41.823 42.059 0.084 0.000 0.910 226 L HN 0.252 nan 8.230 nan 0.000 0.437 227 K N -1.534 118.887 120.400 0.035 0.000 6.796 227 K HA -0.314 4.000 4.320 -0.010 0.000 0.469 227 K C 1.475 178.089 176.600 0.023 0.000 0.368 227 K CA 2.116 58.418 56.287 0.025 0.000 1.945 227 K CB -1.719 30.794 32.500 0.020 0.000 0.693 227 K HN 0.496 nan 8.250 nan 0.000 0.773 228 T N -1.591 112.978 114.554 0.026 0.000 3.100 228 T HA 0.387 4.731 4.350 -0.010 0.000 0.253 228 T C 0.714 175.424 174.700 0.016 0.000 1.118 228 T CA 0.742 62.852 62.100 0.017 0.000 1.058 228 T CB 0.824 69.699 68.868 0.011 0.000 0.953 228 T HN 0.572 nan 8.240 nan 0.000 0.515 229 G N 0.585 109.405 108.800 0.034 0.000 2.561 229 G HA2 0.537 4.491 3.960 -0.010 0.000 0.310 229 G HA3 0.537 4.491 3.960 -0.010 0.000 0.310 229 G C -1.198 173.741 174.900 0.065 0.000 1.292 229 G CA -0.253 44.869 45.100 0.036 0.000 0.811 229 G HN 0.593 nan 8.290 nan 0.000 0.482 230 S N -1.126 114.624 115.700 0.084 0.000 2.726 230 S HA 0.825 5.288 4.470 -0.010 0.000 0.308 230 S C 0.419 175.117 174.600 0.162 0.000 1.115 230 S CA 0.129 58.383 58.200 0.090 0.000 0.965 230 S CB 1.358 64.590 63.200 0.052 0.000 1.145 230 S HN 2.141 nan 8.310 nan 0.000 0.532 231 A N 0.414 123.286 122.820 0.086 0.000 2.561 231 A HA 0.455 4.769 4.320 -0.010 0.000 0.234 231 A C 0.283 177.940 177.584 0.123 0.000 1.055 231 A CA 0.170 52.228 52.037 0.036 0.000 0.756 231 A CB -0.913 18.075 19.000 -0.019 0.000 0.986 231 A HN 1.533 nan 8.150 nan 0.000 0.505 232 F N -1.618 118.263 119.950 -0.115 0.000 2.883 232 F HA 0.267 4.789 4.527 -0.009 0.000 0.351 232 F C 1.056 176.739 175.800 -0.196 0.000 0.970 232 F CA -0.336 57.554 58.000 -0.184 0.000 1.130 232 F CB -0.094 38.749 39.000 -0.261 0.000 1.015 232 F HN 0.428 nan 8.300 nan 0.000 0.585 233 Y N 2.099 122.176 120.300 -0.373 0.000 2.133 233 Y HA 0.121 4.665 4.550 -0.010 0.000 0.287 233 Y C 2.788 178.629 175.900 -0.099 0.000 1.134 233 Y CA 1.756 59.731 58.100 -0.209 0.000 1.133 233 Y CB -1.015 37.262 38.460 -0.305 0.000 0.987 233 Y HN 0.218 nan 8.280 nan 0.000 0.502 234 A N 0.033 122.867 122.820 0.024 0.000 1.898 234 A HA -0.065 4.249 4.320 -0.010 0.000 0.216 234 A C -0.202 177.394 177.584 0.020 0.000 1.181 234 A CA 1.335 53.373 52.037 0.002 0.000 0.620 234 A CB -1.791 17.184 19.000 -0.042 0.000 0.819 234 A HN 0.284 nan 8.150 nan 0.000 0.442 235 P HA -0.107 nan 4.420 nan 0.000 0.216 235 P C 1.759 179.094 177.300 0.058 0.000 1.153 235 P CA 1.947 65.074 63.100 0.044 0.000 0.848 235 P CB -0.130 31.599 31.700 0.048 0.000 0.787 236 A N 0.345 123.206 122.820 0.068 0.000 1.865 236 A HA -0.151 4.162 4.320 -0.010 0.000 0.217 236 A C 2.389 180.015 177.584 0.070 0.000 1.191 236 A CA 2.416 54.500 52.037 0.078 0.000 0.623 236 A CB -1.709 17.354 19.000 0.104 0.000 0.826 236 A HN 0.187 nan 8.150 nan 0.000 0.444 237 A N -0.499 122.361 122.820 0.068 0.000 1.940 237 A HA -0.122 4.192 4.320 -0.010 0.000 0.219 237 A C 2.442 180.054 177.584 0.047 0.000 1.176 237 A CA 2.286 54.353 52.037 0.050 0.000 0.631 237 A CB -0.913 18.109 19.000 0.036 0.000 0.814 237 A HN 0.487 nan 8.150 nan 0.000 0.446 238 S N -0.208 115.521 115.700 0.048 0.000 2.368 238 S HA -0.011 4.452 4.470 -0.010 0.000 0.225 238 S C 2.298 176.935 174.600 0.062 0.000 1.030 238 S CA 1.182 59.413 58.200 0.053 0.000 0.999 238 S CB -0.460 62.774 63.200 0.057 0.000 0.844 238 S HN 0.815 nan 8.310 nan 0.000 0.459 239 A N 1.685 124.542 122.820 0.061 0.000 1.930 239 A HA 0.016 4.330 4.320 -0.010 0.000 0.217 239 A C 1.994 179.622 177.584 0.073 0.000 1.175 239 A CA 0.884 52.959 52.037 0.062 0.000 0.627 239 A CB -0.551 18.478 19.000 0.049 0.000 0.815 239 A HN 0.389 nan 8.150 nan 0.000 0.443 240 I N 0.051 120.661 120.570 0.067 0.000 2.264 240 I HA -0.266 3.897 4.170 -0.010 0.000 0.248 240 I C 2.608 178.769 176.117 0.074 0.000 1.111 240 I CA 1.826 63.166 61.300 0.067 0.000 1.382 240 I CB -1.273 36.757 38.000 0.051 0.000 1.060 240 I HN 0.565 nan 8.210 nan 0.000 0.418 241 Q N 0.440 120.281 119.800 0.068 0.000 2.084 241 Q HA -0.217 4.117 4.340 -0.010 0.000 0.202 241 Q C 2.390 178.447 176.000 0.096 0.000 0.978 241 Q CA 1.648 57.492 55.803 0.068 0.000 0.844 241 Q CB 0.056 28.827 28.738 0.056 0.000 0.898 241 Q HN 0.427 nan 8.270 nan 0.000 0.426 242 M N -0.421 119.251 119.600 0.121 0.000 2.117 242 M HA -0.162 4.312 4.480 -0.010 0.000 0.262 242 M C 2.305 178.761 176.300 0.260 0.000 1.065 242 M CA 1.546 56.958 55.300 0.187 0.000 1.114 242 M CB -0.271 32.442 32.600 0.188 0.000 1.361 242 M HN 0.292 nan 8.290 nan 0.000 0.408 243 A N -0.124 122.830 122.820 0.222 0.000 1.902 243 A HA -0.215 4.098 4.320 -0.010 0.000 0.217 243 A C 2.003 179.718 177.584 0.218 0.000 1.181 243 A CA 1.988 54.176 52.037 0.252 0.000 0.623 243 A CB -0.750 18.349 19.000 0.166 0.000 0.818 243 A HN 0.565 nan 8.150 nan 0.000 0.443 244 E N -0.696 119.588 120.200 0.141 0.000 2.107 244 E HA -0.125 4.219 4.350 -0.010 0.000 0.191 244 E C 2.168 178.814 176.600 0.077 0.000 0.982 244 E CA 0.998 57.454 56.400 0.093 0.000 0.809 244 E CB -0.112 29.624 29.700 0.061 0.000 0.756 244 E HN 0.543 nan 8.360 nan 0.000 0.459 245 S N -0.811 114.941 115.700 0.087 0.000 2.382 245 S HA -0.191 4.273 4.470 -0.010 0.000 0.228 245 S C 1.717 176.327 174.600 0.017 0.000 1.027 245 S CA 1.134 59.363 58.200 0.049 0.000 0.991 245 S CB -0.364 62.871 63.200 0.059 0.000 0.823 245 S HN 0.512 nan 8.310 nan 0.000 0.469 246 Y N 1.777 122.012 120.300 -0.109 0.000 2.089 246 Y HA -0.063 4.481 4.550 -0.011 0.000 0.282 246 Y C 1.950 177.782 175.900 -0.113 0.000 1.139 246 Y CA 1.866 59.830 58.100 -0.227 0.000 1.123 246 Y CB -0.416 37.806 38.460 -0.398 0.000 0.980 246 Y HN 0.203 nan 8.280 nan 0.000 0.493 247 L N 0.224 121.476 121.223 0.048 0.000 2.127 247 L HA -0.226 4.107 4.340 -0.010 0.000 0.211 247 L C 1.889 178.699 176.870 -0.100 0.000 1.089 247 L CA 1.685 56.509 54.840 -0.027 0.000 0.757 247 L CB -0.398 41.714 42.059 0.089 0.000 0.899 247 L HN 0.192 nan 8.230 nan 0.000 0.434 248 K N -0.852 119.505 120.400 -0.071 0.000 2.358 248 K HA 0.019 4.332 4.320 -0.010 0.000 0.197 248 K C -0.080 176.467 176.600 -0.088 0.000 1.025 248 K CA -0.020 56.228 56.287 -0.064 0.000 1.104 248 K CB 0.296 32.780 32.500 -0.027 0.000 0.855 248 K HN 0.000 nan 8.250 nan 0.000 0.531 249 D N 1.887 122.203 120.400 -0.140 0.000 2.697 249 D HA -0.180 4.454 4.640 -0.010 0.000 0.235 249 D C 0.363 176.618 176.300 -0.076 0.000 1.167 249 D CA 0.801 54.719 54.000 -0.137 0.000 0.656 249 D CB -0.647 40.069 40.800 -0.140 0.000 1.025 249 D HN 0.195 nan 8.370 nan 0.000 0.419 250 K N 0.474 120.844 120.400 -0.051 0.000 2.167 250 K HA 0.002 4.316 4.320 -0.010 0.000 0.203 250 K C 0.836 177.424 176.600 -0.019 0.000 1.052 250 K CA 0.778 57.050 56.287 -0.026 0.000 0.956 250 K CB 0.131 32.626 32.500 -0.009 0.000 0.735 250 K HN 0.299 nan 8.250 nan 0.000 0.451 251 K N 1.205 121.593 120.400 -0.020 0.000 3.161 251 K HA -0.159 4.155 4.320 -0.010 0.000 0.270 251 K C -0.805 175.798 176.600 0.004 0.000 1.115 251 K CA 0.381 56.662 56.287 -0.010 0.000 0.789 251 K CB -1.221 31.270 32.500 -0.014 0.000 1.256 251 K HN 0.198 nan 8.250 nan 0.000 0.492 252 R N 0.367 120.874 120.500 0.012 0.000 2.694 252 R HA 0.173 4.507 4.340 -0.010 0.000 0.268 252 R C 0.494 176.809 176.300 0.026 0.000 1.061 252 R CA -0.240 55.872 56.100 0.020 0.000 1.133 252 R CB 0.571 30.888 30.300 0.028 0.000 1.020 252 R HN -0.046 nan 8.270 nan 0.000 0.475 253 V N 4.976 124.904 119.914 0.023 0.000 2.304 253 V HA 0.295 4.408 4.120 -0.010 0.000 0.269 253 V C 0.224 176.326 176.094 0.013 0.000 1.036 253 V CA -0.300 62.013 62.300 0.023 0.000 0.840 253 V CB 0.464 32.301 31.823 0.024 0.000 1.036 253 V HN 0.441 nan 8.190 nan 0.000 0.466 254 L N 7.263 128.498 121.223 0.020 0.000 2.362 254 L HA 0.595 4.928 4.340 -0.010 0.000 0.271 254 L C -2.446 174.421 176.870 -0.004 0.000 1.002 254 L CA -1.970 52.879 54.840 0.016 0.000 0.818 254 L CB 3.242 45.332 42.059 0.052 0.000 1.298 254 L HN 0.346 nan 8.230 nan 0.000 0.420 255 P HA 0.239 nan 4.420 nan 0.000 0.287 255 P C -1.033 176.270 177.300 0.005 0.000 1.307 255 P CA -0.179 62.891 63.100 -0.051 0.000 0.777 255 P CB 1.528 33.169 31.700 -0.100 0.000 0.883 256 V N 2.969 122.899 119.914 0.027 0.000 2.971 256 V HA 0.535 4.649 4.120 -0.010 0.000 0.309 256 V C 0.081 176.220 176.094 0.075 0.000 1.130 256 V CA -1.205 61.133 62.300 0.062 0.000 0.964 256 V CB 2.292 34.176 31.823 0.102 0.000 1.029 256 V HN 0.587 nan 8.190 nan 0.000 0.427 257 A N 2.822 125.698 122.820 0.093 0.000 2.438 257 A HA 0.750 5.064 4.320 -0.010 0.000 0.280 257 A C 0.300 178.061 177.584 0.295 0.000 1.160 257 A CA 0.607 52.744 52.037 0.168 0.000 0.821 257 A CB -0.238 18.854 19.000 0.153 0.000 1.101 257 A HN 1.533 nan 8.150 nan 0.000 0.515 258 A N 2.511 125.427 122.820 0.160 0.000 2.454 258 A HA 0.643 4.956 4.320 -0.010 0.000 0.302 258 A C -0.189 177.045 177.584 -0.584 0.000 1.079 258 A CA -0.644 51.343 52.037 -0.083 0.000 0.731 258 A CB 0.836 19.839 19.000 0.005 0.000 1.299 258 A HN 0.864 nan 8.150 nan 0.000 0.413 259 Q N 1.452 120.602 119.800 -1.083 0.000 2.281 259 Q HA 0.382 4.715 4.340 -0.010 0.000 0.267 259 Q C -1.140 174.709 176.000 -0.253 0.000 1.053 259 Q CA 0.074 55.383 55.803 -0.823 0.000 0.905 259 Q CB 0.093 28.463 28.738 -0.613 0.000 1.195 259 Q HN 0.634 nan 8.270 nan 0.000 0.398 260 L N 3.180 124.337 121.223 -0.110 0.000 2.350 260 L HA 0.316 4.650 4.340 -0.010 0.000 0.275 260 L C 0.324 177.211 176.870 0.028 0.000 1.099 260 L CA -0.470 54.382 54.840 0.018 0.000 0.808 260 L CB 1.426 43.553 42.059 0.112 0.000 1.149 260 L HN 0.714 nan 8.230 nan 0.000 0.442 261 S N 0.173 115.895 115.700 0.037 0.000 2.300 261 S HA 0.586 5.050 4.470 -0.010 0.000 0.172 261 S C 0.387 175.008 174.600 0.034 0.000 1.484 261 S CA -0.001 58.219 58.200 0.035 0.000 1.265 261 S CB 0.945 64.158 63.200 0.022 0.000 1.313 261 S HN 1.090 nan 8.310 nan 0.000 0.387 262 G N 1.111 109.940 108.800 0.049 0.000 2.481 262 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.200 262 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.200 262 G C -0.109 174.809 174.900 0.030 0.000 1.012 262 G CA -0.485 44.636 45.100 0.036 0.000 0.676 262 G HN 0.636 nan 8.290 nan 0.000 0.488 263 Q N -0.368 119.451 119.800 0.031 0.000 2.361 263 Q HA 0.507 4.841 4.340 -0.010 0.000 0.276 263 Q C 0.469 176.529 176.000 0.100 0.000 1.022 263 Q CA 0.339 56.121 55.803 -0.036 0.000 0.898 263 Q CB -0.049 28.680 28.738 -0.014 0.000 1.246 263 Q HN 0.619 nan 8.270 nan 0.000 0.410 264 Y N -0.097 120.192 120.300 -0.019 0.000 4.324 264 Y HA -0.281 4.263 4.550 -0.010 0.000 0.224 264 Y C 1.226 177.166 175.900 0.066 0.000 1.113 264 Y CA 0.998 59.067 58.100 -0.051 0.000 1.887 264 Y CB -2.081 36.289 38.460 -0.149 0.000 1.602 264 Y HN 1.006 nan 8.280 nan 0.000 0.654 265 G N -0.838 108.041 108.800 0.132 0.000 2.283 265 G HA2 -0.145 3.809 3.960 -0.010 0.000 0.280 265 G HA3 -0.145 3.809 3.960 -0.010 0.000 0.280 265 G C -0.189 174.796 174.900 0.141 0.000 1.029 265 G CA 0.255 45.425 45.100 0.116 0.000 0.840 265 G HN 0.652 nan 8.290 nan 0.000 0.505 266 V N -0.815 119.199 119.914 0.167 0.000 2.628 266 V HA 0.767 4.881 4.120 -0.010 0.000 0.306 266 V C 0.191 176.344 176.094 0.098 0.000 1.045 266 V CA -0.743 61.640 62.300 0.138 0.000 0.905 266 V CB 2.138 34.069 31.823 0.180 0.000 0.997 266 V HN 0.334 nan 8.190 nan 0.000 0.436 267 K N 1.531 121.975 120.400 0.073 0.000 2.469 267 K HA 0.463 4.776 4.320 -0.010 0.000 0.254 267 K C -0.574 176.075 176.600 0.081 0.000 0.939 267 K CA -0.756 55.572 56.287 0.067 0.000 0.812 267 K CB 1.501 34.035 32.500 0.057 0.000 1.301 267 K HN 0.765 nan 8.250 nan 0.000 0.433 268 D N 1.924 122.384 120.400 0.099 0.000 2.704 268 D HA -0.228 4.405 4.640 -0.010 0.000 0.232 268 D C -1.267 175.189 176.300 0.261 0.000 1.183 268 D CA 1.271 55.375 54.000 0.175 0.000 0.647 268 D CB -0.290 40.615 40.800 0.176 0.000 1.013 268 D HN 0.426 nan 8.370 nan 0.000 0.415 269 M N 0.644 120.359 119.600 0.192 0.000 2.471 269 M HA 0.335 4.808 4.480 -0.010 0.000 0.284 269 M C -1.509 174.881 176.300 0.149 0.000 1.203 269 M CA -0.793 54.599 55.300 0.153 0.000 0.915 269 M CB 1.522 34.107 32.600 -0.025 0.000 1.734 269 M HN 0.001 nan 8.290 nan 0.000 0.485 270 Y N 2.124 122.482 120.300 0.098 0.000 2.313 270 Y HA 0.651 5.195 4.550 -0.010 0.000 0.332 270 Y C -0.469 175.425 175.900 -0.011 0.000 1.071 270 Y CA -0.324 57.824 58.100 0.081 0.000 1.169 270 Y CB 1.318 39.853 38.460 0.124 0.000 1.192 270 Y HN 0.337 nan 8.280 nan 0.000 0.487 271 V N 1.817 121.787 119.914 0.093 0.000 2.971 271 V HA 0.460 4.574 4.120 -0.010 0.000 0.309 271 V C 0.082 176.196 176.094 0.033 0.000 1.130 271 V CA -1.359 60.947 62.300 0.011 0.000 0.964 271 V CB 2.077 33.882 31.823 -0.029 0.000 1.029 271 V HN 0.923 nan 8.190 nan 0.000 0.427 272 G N 2.262 111.057 108.800 -0.009 0.000 2.272 272 G HA2 0.460 4.413 3.960 -0.010 0.000 0.274 272 G HA3 0.460 4.413 3.960 -0.010 0.000 0.274 272 G C -0.234 174.677 174.900 0.019 0.000 1.136 272 G CA 0.573 45.672 45.100 -0.002 0.000 1.098 272 G HN 1.154 nan 8.290 nan 0.000 0.425 273 V N 0.679 120.610 119.914 0.028 0.000 3.160 273 V HA 0.833 4.946 4.120 -0.010 0.000 0.310 273 V C -2.822 173.280 176.094 0.014 0.000 1.181 273 V CA -3.097 59.224 62.300 0.035 0.000 1.047 273 V CB 2.366 34.261 31.823 0.120 0.000 1.068 273 V HN 0.376 nan 8.190 nan 0.000 0.441 274 P HA 0.424 nan 4.420 nan 0.000 0.282 274 P C -0.436 176.902 177.300 0.062 0.000 1.274 274 P CA 0.291 63.385 63.100 -0.010 0.000 0.770 274 P CB 0.706 32.399 31.700 -0.012 0.000 0.867 275 T N -0.285 114.299 114.554 0.049 0.000 2.907 275 T HA 0.558 4.902 4.350 -0.010 0.000 0.292 275 T C -0.521 174.214 174.700 0.059 0.000 1.043 275 T CA -0.870 61.272 62.100 0.070 0.000 1.003 275 T CB 0.966 69.889 68.868 0.092 0.000 1.084 275 T HN -0.015 nan 8.240 nan 0.000 0.483 276 V N 3.273 123.221 119.914 0.057 0.000 2.350 276 V HA 0.403 4.517 4.120 -0.010 0.000 0.276 276 V C -0.376 175.748 176.094 0.049 0.000 1.028 276 V CA -0.900 61.426 62.300 0.043 0.000 0.860 276 V CB 0.846 32.687 31.823 0.029 0.000 0.990 276 V HN 0.759 nan 8.190 nan 0.000 0.453 277 I N 4.720 125.317 120.570 0.046 0.000 2.321 277 I HA 0.721 4.885 4.170 -0.010 0.000 0.291 277 I C 0.707 176.814 176.117 -0.017 0.000 0.998 277 I CA 0.282 61.602 61.300 0.032 0.000 1.227 277 I CB 1.060 39.100 38.000 0.068 0.000 1.368 277 I HN 0.718 nan 8.210 nan 0.000 0.466 278 G N 3.629 112.398 108.800 -0.053 0.000 3.021 278 G HA2 0.537 4.490 3.960 -0.010 0.000 0.290 278 G HA3 0.537 4.490 3.960 -0.010 0.000 0.290 278 G C 0.497 175.270 174.900 -0.211 0.000 1.291 278 G CA 0.098 45.135 45.100 -0.105 0.000 0.834 278 G HN 0.504 nan 8.290 nan 0.000 0.564 279 A N -0.613 122.030 122.820 -0.296 0.000 2.131 279 A HA -0.008 4.306 4.320 -0.010 0.000 0.220 279 A C 1.658 179.071 177.584 -0.285 0.000 1.158 279 A CA 1.385 53.113 52.037 -0.514 0.000 0.665 279 A CB -0.329 18.473 19.000 -0.331 0.000 0.795 279 A HN 0.466 nan 8.150 nan 0.000 0.460 280 N N -0.732 117.930 118.700 -0.063 0.000 2.268 280 N HA 0.253 4.987 4.740 -0.010 0.000 0.204 280 N C 1.026 176.679 175.510 0.238 0.000 1.124 280 N CA 0.807 53.927 53.050 0.118 0.000 0.838 280 N CB 0.478 39.025 38.487 0.100 0.000 0.994 280 N HN 0.568 nan 8.380 nan 0.000 0.489 281 G N 0.559 109.440 108.800 0.135 0.000 2.509 281 G HA2 -0.292 3.661 3.960 -0.010 0.000 0.256 281 G HA3 -0.292 3.661 3.960 -0.010 0.000 0.256 281 G C -0.330 174.643 174.900 0.122 0.000 1.152 281 G CA -0.313 44.803 45.100 0.026 0.000 0.951 281 G HN 0.045 nan 8.290 nan 0.000 0.559 282 V N 2.116 122.188 119.914 0.264 0.000 2.397 282 V HA 0.280 4.394 4.120 -0.010 0.000 0.262 282 V C 1.265 177.447 176.094 0.146 0.000 1.047 282 V CA 1.400 63.821 62.300 0.201 0.000 1.003 282 V CB 0.798 32.748 31.823 0.212 0.000 1.037 282 V HN 0.696 nan 8.190 nan 0.000 0.480 283 E N 4.024 124.274 120.200 0.084 0.000 2.452 283 E HA 0.210 4.553 4.350 -0.010 0.000 0.197 283 E C 0.776 177.390 176.600 0.024 0.000 1.022 283 E CA 0.044 56.467 56.400 0.040 0.000 0.890 283 E CB 0.693 30.406 29.700 0.021 0.000 0.918 283 E HN 0.565 nan 8.360 nan 0.000 0.496 284 R N 0.514 121.038 120.500 0.040 0.000 2.644 284 R HA 0.365 4.698 4.340 -0.010 0.000 0.257 284 R C -1.940 174.391 176.300 0.052 0.000 1.082 284 R CA -0.369 55.751 56.100 0.033 0.000 0.927 284 R CB 1.211 31.526 30.300 0.025 0.000 1.258 284 R HN -0.081 nan 8.270 nan 0.000 0.459 285 I N 5.263 125.864 120.570 0.051 0.000 2.436 285 I HA 0.402 4.566 4.170 -0.010 0.000 0.289 285 I C -0.068 176.093 176.117 0.074 0.000 1.010 285 I CA -0.831 60.517 61.300 0.080 0.000 1.098 285 I CB 1.972 40.027 38.000 0.091 0.000 1.266 285 I HN 0.446 nan 8.210 nan 0.000 0.434 286 I N 5.516 126.154 120.570 0.113 0.000 2.325 286 I HA 0.215 4.379 4.170 -0.010 0.000 0.291 286 I C 0.234 176.427 176.117 0.127 0.000 1.019 286 I CA -0.229 61.138 61.300 0.110 0.000 1.302 286 I CB 0.995 39.081 38.000 0.144 0.000 1.401 286 I HN 0.629 nan 8.210 nan 0.000 0.485 287 E N 8.149 128.328 120.200 -0.035 0.000 2.063 287 E HA 0.384 4.727 4.350 -0.010 0.000 0.265 287 E C -0.527 175.983 176.600 -0.150 0.000 0.919 287 E CA -0.649 55.561 56.400 -0.317 0.000 0.756 287 E CB 0.879 30.313 29.700 -0.444 0.000 1.120 287 E HN 0.595 nan 8.360 nan 0.000 0.414 288 I N 0.228 120.814 120.570 0.026 0.000 2.797 288 I HA 0.446 4.610 4.170 -0.010 0.000 0.310 288 I C 0.083 176.210 176.117 0.017 0.000 0.990 288 I CA -0.877 60.492 61.300 0.116 0.000 1.228 288 I CB 1.070 39.251 38.000 0.301 0.000 1.406 288 I HN 0.265 nan 8.210 nan 0.000 0.534 289 D N 4.170 124.582 120.400 0.019 0.000 2.411 289 D HA 0.351 4.985 4.640 -0.010 0.000 0.225 289 D C -0.444 175.830 176.300 -0.043 0.000 1.156 289 D CA -0.183 53.803 54.000 -0.024 0.000 0.874 289 D CB 0.335 41.123 40.800 -0.019 0.000 1.034 289 D HN 0.479 nan 8.370 nan 0.000 0.502 290 L N 3.040 124.242 121.223 -0.035 0.000 2.397 290 L HA 0.192 4.525 4.340 -0.010 0.000 0.271 290 L C 1.067 177.905 176.870 -0.053 0.000 1.148 290 L CA -0.821 53.985 54.840 -0.056 0.000 0.825 290 L CB 0.607 42.648 42.059 -0.030 0.000 1.117 290 L HN 0.460 nan 8.230 nan 0.000 0.456 291 D N 1.955 122.313 120.400 -0.069 0.000 2.398 291 D HA 0.204 4.838 4.640 -0.010 0.000 0.264 291 D C 1.058 177.347 176.300 -0.019 0.000 1.263 291 D CA 0.106 54.078 54.000 -0.047 0.000 1.037 291 D CB 0.523 41.288 40.800 -0.059 0.000 1.101 291 D HN 0.404 nan 8.370 nan 0.000 0.551 292 K N -0.289 120.104 120.400 -0.011 0.000 2.026 292 K HA -0.126 4.187 4.320 -0.010 0.000 0.208 292 K C 1.702 178.310 176.600 0.013 0.000 1.048 292 K CA 2.082 58.371 56.287 0.004 0.000 0.929 292 K CB -1.273 31.228 32.500 0.002 0.000 0.713 292 K HN 0.567 nan 8.250 nan 0.000 0.439 293 D N 0.176 120.581 120.400 0.007 0.000 2.149 293 D HA -0.061 4.573 4.640 -0.010 0.000 0.201 293 D C 1.945 178.263 176.300 0.030 0.000 0.972 293 D CA 1.144 55.154 54.000 0.016 0.000 0.835 293 D CB -0.065 40.740 40.800 0.008 0.000 0.966 293 D HN 0.700 nan 8.370 nan 0.000 0.476 294 E N 0.369 120.581 120.200 0.020 0.000 2.051 294 E HA -0.186 4.157 4.350 -0.010 0.000 0.192 294 E C 1.885 178.539 176.600 0.091 0.000 0.991 294 E CA 0.929 57.353 56.400 0.041 0.000 0.799 294 E CB 0.067 29.763 29.700 -0.007 0.000 0.748 294 E HN -0.013 nan 8.360 nan 0.000 0.449 295 K N 1.175 121.616 120.400 0.069 0.000 2.063 295 K HA -0.143 4.171 4.320 -0.010 0.000 0.208 295 K C 1.833 178.518 176.600 0.141 0.000 1.048 295 K CA 1.457 57.809 56.287 0.108 0.000 0.928 295 K CB -0.346 32.191 32.500 0.063 0.000 0.713 295 K HN 0.118 nan 8.250 nan 0.000 0.442 296 A N 0.400 123.274 122.820 0.089 0.000 1.898 296 A HA -0.204 4.110 4.320 -0.010 0.000 0.216 296 A C 2.091 179.720 177.584 0.075 0.000 1.181 296 A CA 1.736 53.815 52.037 0.071 0.000 0.620 296 A CB -0.572 18.453 19.000 0.042 0.000 0.819 296 A HN 0.518 nan 8.150 nan 0.000 0.442 297 Q N -1.783 118.067 119.800 0.083 0.000 2.084 297 Q HA -0.132 4.202 4.340 -0.010 0.000 0.202 297 Q C 1.894 177.943 176.000 0.082 0.000 0.978 297 Q CA 1.627 57.472 55.803 0.070 0.000 0.844 297 Q CB -0.329 28.452 28.738 0.071 0.000 0.898 297 Q HN 0.723 nan 8.270 nan 0.000 0.426 298 F N 1.929 121.875 119.950 -0.006 0.000 2.102 298 F HA -0.236 4.284 4.527 -0.010 0.000 0.298 298 F C 1.574 177.361 175.800 -0.022 0.000 1.105 298 F CA 1.580 59.565 58.000 -0.025 0.000 1.239 298 F CB -0.062 38.922 39.000 -0.027 0.000 0.991 298 F HN 0.020 nan 8.300 nan 0.000 0.474 299 D N 0.653 121.145 120.400 0.152 0.000 2.123 299 D HA -0.194 4.440 4.640 -0.010 0.000 0.196 299 D C 2.454 178.722 176.300 -0.054 0.000 0.992 299 D CA 2.184 56.212 54.000 0.048 0.000 0.833 299 D CB -0.592 40.266 40.800 0.096 0.000 0.954 299 D HN 0.411 nan 8.370 nan 0.000 0.455 300 K N 0.834 121.212 120.400 -0.036 0.000 2.057 300 K HA -0.119 4.194 4.320 -0.010 0.000 0.207 300 K C 2.283 178.821 176.600 -0.104 0.000 1.049 300 K CA 1.741 57.997 56.287 -0.053 0.000 0.931 300 K CB -1.194 31.290 32.500 -0.028 0.000 0.714 300 K HN 0.136 nan 8.250 nan 0.000 0.440 301 S N 0.109 115.717 115.700 -0.153 0.000 2.348 301 S HA -0.134 4.330 4.470 -0.010 0.000 0.221 301 S C 2.118 176.554 174.600 -0.273 0.000 1.033 301 S CA 1.558 59.630 58.200 -0.213 0.000 1.010 301 S CB -0.426 62.614 63.200 -0.265 0.000 0.891 301 S HN 0.369 nan 8.310 nan 0.000 0.442 302 V N 2.262 121.944 119.914 -0.387 0.000 2.392 302 V HA -0.192 3.921 4.120 -0.010 0.000 0.249 302 V C 2.797 178.776 176.094 -0.191 0.000 1.059 302 V CA 1.855 63.960 62.300 -0.325 0.000 1.051 302 V CB -1.383 30.241 31.823 -0.332 0.000 0.658 302 V HN 0.615 nan 8.190 nan 0.000 0.455 303 A N -0.321 122.413 122.820 -0.143 0.000 1.902 303 A HA -0.237 4.077 4.320 -0.010 0.000 0.217 303 A C 2.586 180.105 177.584 -0.109 0.000 1.181 303 A CA 2.231 54.206 52.037 -0.103 0.000 0.623 303 A CB -0.818 18.141 19.000 -0.069 0.000 0.818 303 A HN 0.546 nan 8.150 nan 0.000 0.443 304 S N -0.462 115.171 115.700 -0.111 0.000 2.382 304 S HA -0.126 4.338 4.470 -0.010 0.000 0.228 304 S C 1.865 176.390 174.600 -0.125 0.000 1.027 304 S CA 1.702 59.840 58.200 -0.102 0.000 0.991 304 S CB -0.550 62.596 63.200 -0.089 0.000 0.823 304 S HN 0.290 nan 8.310 nan 0.000 0.469 305 V N 2.241 122.062 119.914 -0.156 0.000 2.427 305 V HA -0.073 4.040 4.120 -0.010 0.000 0.248 305 V C 3.004 178.961 176.094 -0.228 0.000 1.051 305 V CA 1.577 63.767 62.300 -0.183 0.000 1.048 305 V CB -1.478 30.230 31.823 -0.193 0.000 0.666 305 V HN 0.644 nan 8.190 nan 0.000 0.456 306 A N 0.663 123.359 122.820 -0.207 0.000 1.940 306 A HA -0.108 4.206 4.320 -0.010 0.000 0.219 306 A C 2.408 179.877 177.584 -0.192 0.000 1.176 306 A CA 1.987 53.894 52.037 -0.215 0.000 0.631 306 A CB -1.136 17.775 19.000 -0.149 0.000 0.814 306 A HN 0.522 nan 8.150 nan 0.000 0.446 307 G N -0.123 108.592 108.800 -0.143 0.000 2.433 307 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.216 307 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.216 307 G C 1.553 176.385 174.900 -0.114 0.000 1.186 307 G CA 0.985 46.021 45.100 -0.108 0.000 0.779 307 G HN 0.427 nan 8.290 nan 0.000 0.543 308 L N 0.106 121.253 121.223 -0.126 0.000 2.043 308 L HA -0.184 4.150 4.340 -0.010 0.000 0.212 308 L C 3.086 179.860 176.870 -0.160 0.000 1.075 308 L CA 1.075 55.847 54.840 -0.113 0.000 0.752 308 L CB -0.623 41.372 42.059 -0.106 0.000 0.891 308 L HN 0.274 nan 8.230 nan 0.000 0.432 309 C N -0.197 118.913 119.300 -0.317 0.000 2.429 309 C HA -0.138 4.316 4.460 -0.010 0.000 0.277 309 C C 2.638 177.468 174.990 -0.267 0.000 1.262 309 C CA 0.626 59.317 59.018 -0.546 0.000 1.733 309 C CB -0.767 26.306 27.740 -1.112 0.000 2.010 309 C HN 0.519 nan 8.230 nan 0.000 0.483 310 E N 1.069 121.160 120.200 -0.180 0.000 2.051 310 E HA -0.178 4.166 4.350 -0.010 0.000 0.192 310 E C 2.384 178.972 176.600 -0.020 0.000 0.991 310 E CA 1.389 57.746 56.400 -0.072 0.000 0.799 310 E CB -0.295 29.367 29.700 -0.062 0.000 0.748 310 E HN 0.659 nan 8.360 nan 0.000 0.449 311 A N 0.780 123.582 122.820 -0.029 0.000 1.908 311 A HA -0.241 4.073 4.320 -0.010 0.000 0.218 311 A C 2.419 180.027 177.584 0.039 0.000 1.181 311 A CA 1.472 53.510 52.037 0.003 0.000 0.627 311 A CB -0.959 18.037 19.000 -0.006 0.000 0.818 311 A HN 0.395 nan 8.150 nan 0.000 0.445 312 C N -0.845 118.491 119.300 0.059 0.000 2.440 312 C HA -0.031 4.422 4.460 -0.010 0.000 0.278 312 C C 2.540 177.624 174.990 0.156 0.000 1.295 312 C CA 0.815 59.914 59.018 0.135 0.000 1.738 312 C CB -1.340 26.541 27.740 0.235 0.000 1.987 312 C HN 0.630 nan 8.230 nan 0.000 0.492 313 I N 1.155 121.820 120.570 0.158 0.000 2.286 313 I HA -0.116 4.047 4.170 -0.010 0.000 0.248 313 I C 2.486 178.658 176.117 0.092 0.000 1.115 313 I CA 1.782 63.169 61.300 0.144 0.000 1.392 313 I CB -0.659 37.426 38.000 0.143 0.000 1.065 313 I HN 0.446 nan 8.210 nan 0.000 0.418 314 G N -0.014 108.828 108.800 0.070 0.000 2.956 314 G HA2 0.113 4.066 3.960 -0.010 0.000 0.207 314 G HA3 0.113 4.066 3.960 -0.010 0.000 0.207 314 G C 1.340 176.272 174.900 0.053 0.000 1.162 314 G CA 0.114 45.245 45.100 0.051 0.000 0.796 314 G HN 0.345 nan 8.290 nan 0.000 0.527 315 I N -0.539 120.074 120.570 0.071 0.000 3.673 315 I HA 0.261 4.425 4.170 -0.010 0.000 0.281 315 I C 1.255 177.424 176.117 0.086 0.000 1.182 315 I CA 0.119 61.462 61.300 0.071 0.000 1.391 315 I CB 0.608 38.653 38.000 0.076 0.000 1.383 315 I HN 0.078 nan 8.210 nan 0.000 0.456 316 A N 2.737 125.629 122.820 0.119 0.000 2.644 316 A HA 0.436 4.750 4.320 -0.010 0.000 0.343 316 A C -1.822 175.833 177.584 0.119 0.000 1.324 316 A CA -1.285 50.839 52.037 0.145 0.000 0.846 316 A CB -0.229 18.930 19.000 0.265 0.000 1.128 316 A HN 0.021 nan 8.150 nan 0.000 0.484 317 P HA -0.174 nan 4.420 nan 0.000 0.223 317 P C 1.526 178.862 177.300 0.060 0.000 1.144 317 P CA 1.393 64.533 63.100 0.067 0.000 0.783 317 P CB 0.272 32.002 31.700 0.050 0.000 0.771 318 S N -0.910 114.836 115.700 0.077 0.000 2.428 318 S HA -0.136 4.328 4.470 -0.010 0.000 0.240 318 S C 1.062 175.661 174.600 -0.001 0.000 1.036 318 S CA 0.844 59.087 58.200 0.072 0.000 1.009 318 S CB -0.804 62.496 63.200 0.168 0.000 0.803 318 S HN 0.038 nan 8.310 nan 0.000 0.486 319 L N 0.000 121.203 121.223 -0.033 0.000 2.949 319 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 319 L CA 0.000 54.752 54.840 -0.146 0.000 0.813 319 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502