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 1pvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.176 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 N N 2.481 121.172 118.700 -0.015 0.000 2.392 2 N HA 0.276 5.018 4.740 0.004 0.000 0.283 2 N C 0.386 175.861 175.510 -0.058 0.000 1.003 2 N CA -0.178 52.881 53.050 0.014 0.000 0.892 2 N CB 2.031 40.540 38.487 0.037 0.000 1.193 2 N HN 0.668 nan 8.380 nan 0.000 0.487 3 L N 3.139 124.293 121.223 -0.114 0.000 1.990 3 L HA -0.239 4.104 4.340 0.004 0.000 0.213 3 L C 2.342 179.181 176.870 -0.052 0.000 1.072 3 L CA 2.341 57.087 54.840 -0.157 0.000 0.755 3 L CB -0.422 41.492 42.059 -0.241 0.000 0.889 3 L HN 0.800 nan 8.230 nan 0.000 0.432 4 T N -3.100 111.442 114.554 -0.020 0.000 2.777 4 T HA -0.203 4.150 4.350 0.004 0.000 0.266 4 T C 1.620 176.324 174.700 0.007 0.000 1.040 4 T CA 1.311 63.415 62.100 0.008 0.000 1.141 4 T CB -0.376 68.504 68.868 0.019 0.000 0.868 4 T HN 0.434 nan 8.240 nan 0.000 0.444 5 E N 0.853 121.053 120.200 0.000 0.000 2.118 5 E HA -0.085 4.267 4.350 0.004 0.000 0.195 5 E C 2.289 178.892 176.600 0.005 0.000 0.992 5 E CA 1.296 57.697 56.400 0.002 0.000 0.804 5 E CB -0.326 29.372 29.700 -0.002 0.000 0.741 5 E HN 0.526 nan 8.360 nan 0.000 0.458 6 L N 0.847 122.071 121.223 0.002 0.000 1.961 6 L HA -0.207 4.136 4.340 0.004 0.000 0.210 6 L C 2.315 179.201 176.870 0.026 0.000 1.072 6 L CA 1.658 56.506 54.840 0.013 0.000 0.749 6 L CB -0.482 41.581 42.059 0.006 0.000 0.889 6 L HN 0.101 nan 8.230 nan 0.000 0.432 7 K N -0.767 119.653 120.400 0.033 0.000 2.633 7 K HA -0.089 4.233 4.320 0.004 0.000 0.193 7 K C 1.194 177.809 176.600 0.025 0.000 1.033 7 K CA 0.957 57.268 56.287 0.040 0.000 0.980 7 K CB -0.266 32.268 32.500 0.058 0.000 0.800 7 K HN 0.219 nan 8.250 nan 0.000 0.493 8 N N 0.450 119.161 118.700 0.018 0.000 2.463 8 N HA -0.027 4.715 4.740 0.004 0.000 0.183 8 N C -0.210 175.306 175.510 0.010 0.000 1.064 8 N CA 0.911 53.968 53.050 0.012 0.000 0.879 8 N CB 0.381 38.873 38.487 0.009 0.000 1.148 8 N HN 0.490 nan 8.380 nan 0.000 0.451 9 T N 0.840 115.402 114.554 0.013 0.000 2.901 9 T HA 0.273 4.626 4.350 0.004 0.000 0.301 9 T C -2.656 172.052 174.700 0.013 0.000 1.012 9 T CA -1.408 60.699 62.100 0.013 0.000 1.135 9 T CB 0.951 69.829 68.868 0.016 0.000 0.936 9 T HN -0.123 nan 8.240 nan 0.000 0.539 10 P HA -0.040 nan 4.420 nan 0.000 0.263 10 P C 1.413 178.720 177.300 0.012 0.000 1.168 10 P CA -0.171 62.935 63.100 0.009 0.000 0.759 10 P CB 0.256 31.961 31.700 0.007 0.000 0.782 11 V N 2.412 122.332 119.914 0.011 0.000 2.278 11 V HA -0.313 3.809 4.120 0.004 0.000 0.251 11 V C 2.129 178.231 176.094 0.013 0.000 1.062 11 V CA 2.630 64.938 62.300 0.013 0.000 1.038 11 V CB -1.660 30.168 31.823 0.008 0.000 0.646 11 V HN 0.576 nan 8.190 nan 0.000 0.447 12 S N -0.074 115.633 115.700 0.010 0.000 2.392 12 S HA -0.314 4.158 4.470 0.004 0.000 0.232 12 S C 1.920 176.527 174.600 0.013 0.000 1.041 12 S CA 2.077 60.283 58.200 0.010 0.000 1.026 12 S CB -0.411 62.793 63.200 0.007 0.000 0.845 12 S HN 0.740 nan 8.310 nan 0.000 0.465 13 E N 0.593 120.802 120.200 0.014 0.000 2.158 13 E HA 0.117 4.470 4.350 0.004 0.000 0.191 13 E C 2.004 178.617 176.600 0.022 0.000 0.982 13 E CA 0.266 56.676 56.400 0.017 0.000 0.823 13 E CB -0.114 29.595 29.700 0.016 0.000 0.766 13 E HN 0.352 nan 8.360 nan 0.000 0.468 14 L N 0.941 122.179 121.223 0.025 0.000 2.046 14 L HA -0.181 4.161 4.340 0.004 0.000 0.208 14 L C 2.212 179.102 176.870 0.034 0.000 1.077 14 L CA 0.906 55.766 54.840 0.033 0.000 0.747 14 L CB -0.381 41.698 42.059 0.034 0.000 0.896 14 L HN 0.273 nan 8.230 nan 0.000 0.432 15 I N -0.022 120.564 120.570 0.027 0.000 2.127 15 I HA -0.288 3.885 4.170 0.004 0.000 0.241 15 I C 2.656 178.788 176.117 0.025 0.000 1.075 15 I CA 2.195 63.510 61.300 0.025 0.000 1.334 15 I CB -1.586 36.425 38.000 0.018 0.000 1.040 15 I HN 0.395 nan 8.210 nan 0.000 0.405 16 T N -0.026 114.541 114.554 0.021 0.000 2.929 16 T HA -0.136 4.217 4.350 0.004 0.000 0.271 16 T C 1.962 176.677 174.700 0.025 0.000 1.085 16 T CA 0.816 62.928 62.100 0.020 0.000 1.125 16 T CB -0.681 68.197 68.868 0.016 0.000 0.874 16 T HN 0.266 nan 8.240 nan 0.000 0.494 17 L N 1.276 122.517 121.223 0.031 0.000 1.973 17 L HA 0.147 4.490 4.340 0.004 0.000 0.208 17 L C 2.973 179.869 176.870 0.044 0.000 1.073 17 L CA 1.869 56.733 54.840 0.040 0.000 0.746 17 L CB -0.997 41.091 42.059 0.048 0.000 0.891 17 L HN 0.404 nan 8.230 nan 0.000 0.433 18 G N -1.275 107.554 108.800 0.048 0.000 2.442 18 G HA2 -0.282 3.680 3.960 0.004 0.000 0.219 18 G HA3 -0.282 3.680 3.960 0.004 0.000 0.219 18 G C 1.369 176.289 174.900 0.032 0.000 1.141 18 G CA 0.882 46.011 45.100 0.048 0.000 0.763 18 G HN 0.497 nan 8.290 nan 0.000 0.554 19 E N 0.251 120.467 120.200 0.027 0.000 2.268 19 E HA -0.084 4.268 4.350 0.004 0.000 0.195 19 E C 2.196 178.805 176.600 0.015 0.000 0.995 19 E CA 0.448 56.860 56.400 0.019 0.000 0.836 19 E CB 0.015 29.725 29.700 0.016 0.000 0.763 19 E HN 0.292 nan 8.360 nan 0.000 0.491 20 N N 0.054 118.765 118.700 0.018 0.000 2.300 20 N HA -0.041 4.702 4.740 0.004 0.000 0.179 20 N C 0.924 176.437 175.510 0.006 0.000 1.016 20 N CA 0.919 53.977 53.050 0.013 0.000 0.876 20 N CB 0.168 38.666 38.487 0.018 0.000 0.979 20 N HN 0.137 nan 8.380 nan 0.000 0.432 21 M N -1.020 118.584 119.600 0.006 0.000 2.551 21 M HA 0.317 4.800 4.480 0.004 0.000 0.252 21 M C 0.883 177.178 176.300 -0.009 0.000 1.219 21 M CA -0.044 55.249 55.300 -0.012 0.000 0.978 21 M CB 0.568 33.154 32.600 -0.024 0.000 1.533 21 M HN 0.118 nan 8.290 nan 0.000 0.474 22 G N 0.496 109.296 108.800 -0.000 0.000 2.176 22 G HA2 -0.234 3.728 3.960 0.004 0.000 0.253 22 G HA3 -0.234 3.728 3.960 0.004 0.000 0.253 22 G C 0.047 174.951 174.900 0.006 0.000 0.979 22 G CA -0.378 44.722 45.100 0.000 0.000 0.641 22 G HN 0.427 nan 8.290 nan 0.000 0.530 23 L N 0.643 121.874 121.223 0.013 0.000 2.416 23 L HA 0.494 4.836 4.340 0.004 0.000 0.272 23 L C 0.789 177.669 176.870 0.017 0.000 1.161 23 L CA -0.097 54.754 54.840 0.019 0.000 0.845 23 L CB 0.849 42.926 42.059 0.031 0.000 1.119 23 L HN 0.226 nan 8.230 nan 0.000 0.464 24 E N 1.600 121.809 120.200 0.015 0.000 2.214 24 E HA 0.139 4.492 4.350 0.004 0.000 0.274 24 E C -0.208 176.399 176.600 0.012 0.000 0.977 24 E CA -0.790 55.617 56.400 0.012 0.000 0.827 24 E CB 1.012 30.717 29.700 0.008 0.000 1.130 24 E HN 0.434 nan 8.360 nan 0.000 0.394 25 N N 1.940 120.646 118.700 0.010 0.000 2.823 25 N HA -0.223 4.520 4.740 0.004 0.000 0.287 25 N C -0.031 175.485 175.510 0.010 0.000 1.007 25 N CA 0.179 53.234 53.050 0.009 0.000 0.840 25 N CB -0.370 38.121 38.487 0.006 0.000 0.944 25 N HN 0.433 nan 8.380 nan 0.000 0.590 26 L N -0.216 121.015 121.223 0.014 0.000 2.610 26 L HA 0.023 4.365 4.340 0.004 0.000 0.232 26 L C 2.233 179.110 176.870 0.011 0.000 1.149 26 L CA 0.590 55.439 54.840 0.016 0.000 0.872 26 L CB -0.244 41.829 42.059 0.024 0.000 0.992 26 L HN 0.533 nan 8.230 nan 0.000 0.447 27 A N 0.403 123.228 122.820 0.009 0.000 1.948 27 A HA -0.222 4.101 4.320 0.004 0.000 0.220 27 A C 2.298 179.884 177.584 0.002 0.000 1.177 27 A CA 1.666 53.707 52.037 0.005 0.000 0.636 27 A CB -0.297 18.705 19.000 0.004 0.000 0.815 27 A HN 0.310 nan 8.150 nan 0.000 0.449 28 R N -0.670 119.831 120.500 0.001 0.000 2.468 28 R HA 0.295 4.637 4.340 0.004 0.000 0.280 28 R C 0.196 176.493 176.300 -0.006 0.000 0.963 28 R CA -0.008 56.091 56.100 -0.003 0.000 1.083 28 R CB -0.202 30.096 30.300 -0.003 0.000 1.200 28 R HN 0.748 nan 8.270 nan 0.000 0.541 29 M N -0.640 118.957 119.600 -0.004 0.000 2.598 29 M HA 0.543 5.025 4.480 0.004 0.000 0.317 29 M C -0.560 175.732 176.300 -0.014 0.000 1.179 29 M CA -1.038 54.256 55.300 -0.011 0.000 0.936 29 M CB 2.188 34.784 32.600 -0.007 0.000 1.713 29 M HN -0.234 nan 8.290 nan 0.000 0.460 30 R N 1.174 121.657 120.500 -0.028 0.000 2.811 30 R HA 0.092 4.435 4.340 0.004 0.000 0.265 30 R C 0.889 177.171 176.300 -0.029 0.000 1.026 30 R CA -0.349 55.730 56.100 -0.035 0.000 1.142 30 R CB 0.451 30.718 30.300 -0.056 0.000 1.027 30 R HN 0.766 nan 8.270 nan 0.000 0.465 31 K N 1.208 121.593 120.400 -0.023 0.000 2.044 31 K HA -0.290 4.032 4.320 0.004 0.000 0.210 31 K C 1.861 178.454 176.600 -0.011 0.000 1.049 31 K CA 1.698 57.980 56.287 -0.008 0.000 0.927 31 K CB 0.071 32.569 32.500 -0.005 0.000 0.713 31 K HN 0.465 nan 8.250 nan 0.000 0.443 32 Q N 1.214 120.977 119.800 -0.061 0.000 1.998 32 Q HA -0.223 4.120 4.340 0.004 0.000 0.209 32 Q C 1.820 177.748 176.000 -0.121 0.000 1.002 32 Q CA 2.128 57.846 55.803 -0.140 0.000 0.858 32 Q CB -0.750 27.816 28.738 -0.287 0.000 0.932 32 Q HN 0.416 nan 8.270 nan 0.000 0.416 33 D N 0.072 120.398 120.400 -0.123 0.000 2.149 33 D HA -0.175 4.468 4.640 0.004 0.000 0.194 33 D C 2.027 178.373 176.300 0.077 0.000 1.001 33 D CA 1.164 55.142 54.000 -0.037 0.000 0.849 33 D CB -0.412 40.365 40.800 -0.038 0.000 0.939 33 D HN 0.306 nan 8.370 nan 0.000 0.449 34 I N 0.140 120.747 120.570 0.060 0.000 2.179 34 I HA -0.225 3.947 4.170 0.004 0.000 0.242 34 I C 2.303 178.504 176.117 0.140 0.000 1.088 34 I CA 0.757 62.108 61.300 0.085 0.000 1.357 34 I CB -0.208 37.825 38.000 0.055 0.000 1.051 34 I HN -0.031 nan 8.210 nan 0.000 0.409 35 I N -0.003 120.669 120.570 0.169 0.000 2.226 35 I HA -0.301 3.872 4.170 0.004 0.000 0.245 35 I C 2.265 178.606 176.117 0.372 0.000 1.100 35 I CA 1.778 63.216 61.300 0.229 0.000 1.374 35 I CB -0.343 37.798 38.000 0.235 0.000 1.057 35 I HN 0.090 nan 8.210 nan 0.000 0.413 36 F N 0.224 120.262 119.950 0.146 0.000 2.365 36 F HA -0.181 4.349 4.527 0.004 0.000 0.300 36 F C 2.438 178.346 175.800 0.181 0.000 1.090 36 F CA 0.440 58.588 58.000 0.247 0.000 1.408 36 F CB -0.158 38.948 39.000 0.177 0.000 1.060 36 F HN 0.066 nan 8.300 nan 0.000 0.534 37 A N 0.322 123.313 122.820 0.285 0.000 1.903 37 A HA -0.029 4.293 4.320 0.004 0.000 0.213 37 A C 2.017 179.698 177.584 0.162 0.000 1.185 37 A CA 0.806 52.950 52.037 0.177 0.000 0.628 37 A CB -0.703 18.371 19.000 0.123 0.000 0.830 37 A HN 0.300 nan 8.150 nan 0.000 0.446 38 I N -0.013 120.655 120.570 0.164 0.000 2.142 38 I HA -0.274 3.899 4.170 0.004 0.000 0.240 38 I C 2.391 178.644 176.117 0.227 0.000 1.078 38 I CA 1.248 62.649 61.300 0.169 0.000 1.343 38 I CB -0.333 37.748 38.000 0.135 0.000 1.046 38 I HN 0.272 nan 8.210 nan 0.000 0.405 39 L N 0.212 121.529 121.223 0.157 0.000 2.046 39 L HA -0.243 4.100 4.340 0.004 0.000 0.208 39 L C 2.610 179.608 176.870 0.213 0.000 1.077 39 L CA 1.433 56.336 54.840 0.105 0.000 0.747 39 L CB -0.607 41.432 42.059 -0.034 0.000 0.896 39 L HN 0.195 nan 8.230 nan 0.000 0.432 40 K N -0.197 120.333 120.400 0.216 0.000 2.044 40 K HA -0.292 4.031 4.320 0.004 0.000 0.210 40 K C 2.198 178.871 176.600 0.122 0.000 1.049 40 K CA 1.823 58.196 56.287 0.144 0.000 0.927 40 K CB -0.074 32.491 32.500 0.108 0.000 0.713 40 K HN 0.106 nan 8.250 nan 0.000 0.443 41 Q N 0.157 120.034 119.800 0.129 0.000 2.291 41 Q HA -0.126 4.217 4.340 0.004 0.000 0.206 41 Q C 0.645 176.649 176.000 0.007 0.000 0.976 41 Q CA 1.415 57.253 55.803 0.058 0.000 0.875 41 Q CB -0.122 28.636 28.738 0.032 0.000 0.927 41 Q HN 0.386 nan 8.270 nan 0.000 0.450 42 H N -0.987 118.095 119.070 0.021 0.000 2.602 42 H HA 0.133 4.692 4.556 0.004 0.000 0.285 42 H C 0.837 176.166 175.328 0.001 0.000 1.093 42 H CA 0.637 56.688 56.048 0.006 0.000 1.201 42 H CB -0.308 29.450 29.762 -0.006 0.000 1.294 42 H HN 0.309 nan 8.280 nan 0.000 0.633 43 A N 0.857 123.715 122.820 0.064 0.000 2.261 43 A HA -0.063 4.260 4.320 0.004 0.000 0.208 43 A C 1.512 179.098 177.584 0.002 0.000 1.223 43 A CA 0.008 52.061 52.037 0.028 0.000 0.833 43 A CB -0.296 18.715 19.000 0.018 0.000 0.830 43 A HN 0.390 nan 8.150 nan 0.000 0.483 44 K N 0.964 121.354 120.400 -0.017 0.000 2.665 44 K HA -0.004 4.319 4.320 0.004 0.000 0.196 44 K C 0.572 177.170 176.600 -0.003 0.000 1.021 44 K CA 0.738 57.009 56.287 -0.026 0.000 1.066 44 K CB -0.859 31.603 32.500 -0.063 0.000 0.849 44 K HN 0.917 nan 8.250 nan 0.000 0.500 45 S N -0.913 114.793 115.700 0.009 0.000 3.631 45 S HA -0.179 4.293 4.470 0.004 0.000 0.366 45 S C 0.706 175.310 174.600 0.007 0.000 0.993 45 S CA 0.878 59.083 58.200 0.007 0.000 1.167 45 S CB -2.050 61.151 63.200 0.001 0.000 0.909 45 S HN 0.848 nan 8.310 nan 0.000 0.478 46 G N -0.776 108.031 108.800 0.011 0.000 3.272 46 G HA2 0.005 3.968 3.960 0.004 0.000 0.219 46 G HA3 0.005 3.968 3.960 0.004 0.000 0.219 46 G C -0.395 174.519 174.900 0.023 0.000 0.952 46 G CA -0.053 45.053 45.100 0.010 0.000 0.833 46 G HN 0.583 nan 8.290 nan 0.000 0.608 47 E N 1.886 122.114 120.200 0.047 0.000 2.415 47 E HA 0.266 4.618 4.350 0.004 0.000 0.263 47 E C -0.571 176.062 176.600 0.055 0.000 0.995 47 E CA 0.106 56.573 56.400 0.112 0.000 0.915 47 E CB 0.835 30.657 29.700 0.203 0.000 0.951 47 E HN 0.237 nan 8.360 nan 0.000 0.449 48 D N 2.428 122.828 120.400 -0.001 0.000 2.256 48 D HA 0.339 4.982 4.640 0.004 0.000 0.250 48 D C -0.007 176.030 176.300 -0.439 0.000 1.093 48 D CA -0.160 53.695 54.000 -0.241 0.000 0.882 48 D CB 0.965 41.644 40.800 -0.202 0.000 1.185 48 D HN 0.291 nan 8.370 nan 0.000 0.437 49 I N 2.643 122.815 120.570 -0.662 0.000 2.465 49 I HA 0.357 4.529 4.170 0.004 0.000 0.291 49 I C -1.015 174.648 176.117 -0.758 0.000 1.014 49 I CA -0.695 60.270 61.300 -0.557 0.000 1.093 49 I CB 1.176 39.004 38.000 -0.286 0.000 1.267 49 I HN 0.155 nan 8.210 nan 0.000 0.431 50 F N 3.488 123.360 119.950 -0.130 0.000 2.563 50 F HA 0.794 5.324 4.527 0.004 0.000 0.316 50 F C 0.524 176.252 175.800 -0.120 0.000 1.076 50 F CA -0.580 57.362 58.000 -0.097 0.000 0.921 50 F CB 2.187 41.143 39.000 -0.073 0.000 1.209 50 F HN 0.361 nan 8.300 nan 0.000 0.462 51 G N 0.414 109.286 108.800 0.119 0.000 2.766 51 G HA2 0.659 4.621 3.960 0.004 0.000 0.288 51 G HA3 0.659 4.621 3.960 0.004 0.000 0.288 51 G C -2.296 172.640 174.900 0.060 0.000 1.408 51 G CA -0.782 44.344 45.100 0.044 0.000 0.852 51 G HN 0.758 nan 8.290 nan 0.000 0.487 52 D N -2.457 117.970 120.400 0.046 0.000 2.623 52 D HA 0.708 5.350 4.640 0.004 0.000 0.241 52 D C -0.084 176.248 176.300 0.055 0.000 1.241 52 D CA -0.197 53.824 54.000 0.035 0.000 0.788 52 D CB 1.618 42.433 40.800 0.025 0.000 1.413 52 D HN 1.138 nan 8.370 nan 0.000 0.429 53 G N -0.911 107.915 108.800 0.043 0.000 2.430 53 G HA2 0.476 4.438 3.960 0.004 0.000 0.300 53 G HA3 0.476 4.438 3.960 0.004 0.000 0.300 53 G C -1.765 173.166 174.900 0.053 0.000 1.330 53 G CA -0.761 44.389 45.100 0.082 0.000 0.813 53 G HN 0.715 nan 8.290 nan 0.000 0.487 54 V N 0.718 120.691 119.914 0.098 0.000 2.398 54 V HA 0.555 4.677 4.120 0.004 0.000 0.286 54 V C 0.160 176.251 176.094 -0.005 0.000 1.026 54 V CA -0.675 61.634 62.300 0.015 0.000 0.868 54 V CB 1.137 32.945 31.823 -0.025 0.000 0.982 54 V HN 0.812 nan 8.190 nan 0.000 0.443 55 L N 4.179 125.383 121.223 -0.033 0.000 2.331 55 L HA 0.495 4.837 4.340 0.004 0.000 0.278 55 L C 0.121 176.975 176.870 -0.027 0.000 1.106 55 L CA 0.485 55.317 54.840 -0.013 0.000 0.824 55 L CB 0.906 42.947 42.059 -0.030 0.000 1.142 55 L HN 0.875 nan 8.230 nan 0.000 0.443 56 E N 5.624 125.832 120.200 0.013 0.000 2.186 56 E HA 0.348 4.700 4.350 0.004 0.000 0.255 56 E C -1.038 175.552 176.600 -0.016 0.000 0.881 56 E CA -0.593 55.804 56.400 -0.004 0.000 0.752 56 E CB 0.712 30.421 29.700 0.015 0.000 1.176 56 E HN 0.730 nan 8.360 nan 0.000 0.421 57 I N 5.228 125.762 120.570 -0.060 0.000 2.598 57 I HA 0.040 4.213 4.170 0.004 0.000 0.284 57 I C 0.315 176.328 176.117 -0.172 0.000 1.140 57 I CA -0.047 61.181 61.300 -0.120 0.000 1.420 57 I CB 0.307 38.249 38.000 -0.096 0.000 1.387 57 I HN 0.466 nan 8.210 nan 0.000 0.553 58 L N 6.272 127.286 121.223 -0.347 0.000 2.379 58 L HA 0.173 4.516 4.340 0.004 0.000 0.269 58 L C 1.494 178.159 176.870 -0.342 0.000 1.084 58 L CA -0.281 54.314 54.840 -0.409 0.000 0.802 58 L CB 1.290 42.876 42.059 -0.787 0.000 1.175 58 L HN 0.757 nan 8.230 nan 0.000 0.448 59 Q N 0.739 120.418 119.800 -0.201 0.000 2.084 59 Q HA -0.307 4.035 4.340 0.004 0.000 0.215 59 Q C 1.082 177.013 176.000 -0.115 0.000 1.020 59 Q CA 2.598 58.332 55.803 -0.115 0.000 0.887 59 Q CB 0.061 28.766 28.738 -0.055 0.000 0.975 59 Q HN 0.670 nan 8.270 nan 0.000 0.413 60 D N -1.921 118.401 120.400 -0.130 0.000 2.271 60 D HA -0.135 4.508 4.640 0.004 0.000 0.207 60 D C 1.279 177.578 176.300 -0.002 0.000 0.983 60 D CA 1.577 55.573 54.000 -0.007 0.000 0.878 60 D CB -0.197 40.723 40.800 0.200 0.000 0.920 60 D HN 0.630 nan 8.370 nan 0.000 0.479 61 G N -0.540 108.181 108.800 -0.132 0.000 2.253 61 G HA2 -0.219 3.744 3.960 0.004 0.000 0.209 61 G HA3 -0.219 3.744 3.960 0.004 0.000 0.209 61 G C 0.379 175.254 174.900 -0.041 0.000 0.997 61 G CA -0.038 45.025 45.100 -0.063 0.000 0.640 61 G HN 0.367 nan 8.290 nan 0.000 0.496 62 F N 1.519 121.455 119.950 -0.024 0.000 2.380 62 F HA 0.783 5.312 4.527 0.004 0.000 0.325 62 F C 0.640 176.354 175.800 -0.142 0.000 1.136 62 F CA -0.737 57.192 58.000 -0.119 0.000 1.171 62 F CB 0.914 39.895 39.000 -0.032 0.000 1.230 62 F HN 0.385 nan 8.300 nan 0.000 0.554 63 G N 0.802 109.523 108.800 -0.133 0.000 2.730 63 G HA2 0.674 4.637 3.960 0.004 0.000 0.289 63 G HA3 0.674 4.637 3.960 0.004 0.000 0.289 63 G C -2.366 172.429 174.900 -0.175 0.000 1.341 63 G CA -0.895 44.129 45.100 -0.127 0.000 0.932 63 G HN 0.598 nan 8.290 nan 0.000 0.481 64 F N -0.497 119.457 119.950 0.007 0.000 2.556 64 F HA 0.451 4.981 4.527 0.005 0.000 0.314 64 F C 0.104 175.921 175.800 0.029 0.000 1.106 64 F CA -0.631 57.395 58.000 0.044 0.000 0.911 64 F CB 2.409 41.460 39.000 0.085 0.000 1.190 64 F HN 0.130 nan 8.300 nan 0.000 0.448 65 L N 5.387 126.760 121.223 0.249 0.000 2.342 65 L HA 0.399 4.742 4.340 0.004 0.000 0.285 65 L C 0.078 177.090 176.870 0.237 0.000 1.095 65 L CA -0.084 54.865 54.840 0.182 0.000 0.843 65 L CB 0.176 42.313 42.059 0.130 0.000 1.201 65 L HN 0.591 nan 8.230 nan 0.000 0.445 66 R N 1.802 122.429 120.500 0.212 0.000 2.674 66 R HA 0.548 4.890 4.340 0.004 0.000 0.266 66 R C -0.166 176.310 176.300 0.294 0.000 1.016 66 R CA -0.634 55.612 56.100 0.244 0.000 1.062 66 R CB 1.902 32.355 30.300 0.254 0.000 1.142 66 R HN 0.612 nan 8.270 nan 0.000 0.517 67 S N -0.290 115.554 115.700 0.240 0.000 2.503 67 S HA 0.413 4.886 4.470 0.004 0.000 0.301 67 S C 0.713 175.238 174.600 -0.124 0.000 1.087 67 S CA -0.418 57.859 58.200 0.128 0.000 1.042 67 S CB 1.979 65.224 63.200 0.074 0.000 1.043 67 S HN 0.705 nan 8.310 nan 0.000 0.489 68 A N 2.735 125.429 122.820 -0.210 0.000 1.902 68 A HA -0.093 4.230 4.320 0.004 0.000 0.217 68 A C 1.716 179.086 177.584 -0.356 0.000 1.181 68 A CA 2.102 53.806 52.037 -0.555 0.000 0.623 68 A CB -1.469 17.408 19.000 -0.205 0.000 0.818 68 A HN 1.074 nan 8.150 nan 0.000 0.443 69 D N -0.299 120.002 120.400 -0.165 0.000 2.190 69 D HA -0.134 4.509 4.640 0.004 0.000 0.200 69 D C 1.574 177.804 176.300 -0.117 0.000 0.992 69 D CA 1.828 55.765 54.000 -0.106 0.000 0.854 69 D CB -0.484 40.287 40.800 -0.049 0.000 0.936 69 D HN 0.310 nan 8.370 nan 0.000 0.462 70 S N -1.202 114.418 115.700 -0.133 0.000 2.527 70 S HA 0.059 4.532 4.470 0.004 0.000 0.222 70 S C 0.695 175.212 174.600 -0.138 0.000 0.985 70 S CA 0.511 58.651 58.200 -0.100 0.000 0.921 70 S CB -0.073 63.097 63.200 -0.050 0.000 0.772 70 S HN 0.318 nan 8.310 nan 0.000 0.529 71 S N 0.073 115.612 115.700 -0.267 0.000 3.695 71 S HA -0.191 4.281 4.470 0.004 0.000 0.310 71 S C -0.383 174.111 174.600 -0.177 0.000 1.166 71 S CA 0.467 58.496 58.200 -0.285 0.000 0.882 71 S CB -1.776 61.358 63.200 -0.111 0.000 0.949 71 S HN 0.592 nan 8.310 nan 0.000 0.540 72 Y N -3.838 116.473 120.300 0.018 0.000 4.079 72 Y HA -0.251 4.302 4.550 0.004 0.000 0.223 72 Y C 0.468 176.371 175.900 0.006 0.000 1.155 72 Y CA 0.560 58.673 58.100 0.021 0.000 1.805 72 Y CB -2.069 36.409 38.460 0.030 0.000 1.571 72 Y HN 0.548 nan 8.280 nan 0.000 0.654 73 L N 1.285 122.549 121.223 0.068 0.000 2.499 73 L HA 0.504 4.846 4.340 0.004 0.000 0.273 73 L C 0.940 177.832 176.870 0.036 0.000 1.195 73 L CA 0.212 55.072 54.840 0.033 0.000 0.882 73 L CB 0.524 42.579 42.059 -0.007 0.000 1.133 73 L HN 0.295 nan 8.230 nan 0.000 0.483 74 A N 4.295 127.122 122.820 0.012 0.000 2.548 74 A HA 0.490 4.813 4.320 0.004 0.000 0.247 74 A C 0.491 178.071 177.584 -0.008 0.000 1.067 74 A CA 0.585 52.603 52.037 -0.032 0.000 0.757 74 A CB -0.784 18.172 19.000 -0.073 0.000 0.996 74 A HN 0.979 nan 8.150 nan 0.000 0.504 75 G N 1.857 110.667 108.800 0.017 0.000 2.605 75 G HA2 0.595 4.558 3.960 0.004 0.000 0.296 75 G HA3 0.595 4.558 3.960 0.004 0.000 0.296 75 G C -2.310 172.724 174.900 0.224 0.000 1.304 75 G CA -1.201 43.954 45.100 0.091 0.000 0.941 75 G HN 0.303 nan 8.290 nan 0.000 0.475 76 P HA 0.045 nan 4.420 nan 0.000 0.223 76 P C 0.173 177.690 177.300 0.362 0.000 1.151 76 P CA 1.093 64.296 63.100 0.173 0.000 0.787 76 P CB 0.264 31.929 31.700 -0.057 0.000 0.788 77 D N -2.133 118.515 120.400 0.413 0.000 2.891 77 D HA 0.097 4.739 4.640 0.004 0.000 0.332 77 D C -0.475 176.087 176.300 0.437 0.000 1.369 77 D CA -0.543 53.803 54.000 0.577 0.000 0.827 77 D CB -0.679 40.456 40.800 0.559 0.000 1.141 77 D HN -0.048 nan 8.370 nan 0.000 0.464 78 D N 0.536 121.205 120.400 0.449 0.000 2.357 78 D HA 0.207 4.850 4.640 0.004 0.000 0.242 78 D C 0.386 177.040 176.300 0.589 0.000 1.153 78 D CA 0.002 54.251 54.000 0.416 0.000 0.918 78 D CB 1.619 42.566 40.800 0.245 0.000 1.181 78 D HN 0.213 nan 8.370 nan 0.000 0.435 79 I N 1.844 122.714 120.570 0.500 0.000 2.328 79 I HA 0.074 4.247 4.170 0.004 0.000 0.287 79 I C -0.098 176.172 176.117 0.254 0.000 1.012 79 I CA -0.882 60.653 61.300 0.391 0.000 1.195 79 I CB 0.731 38.865 38.000 0.224 0.000 1.350 79 I HN 0.265 nan 8.210 nan 0.000 0.464 80 Y N 7.544 127.822 120.300 -0.036 0.000 2.597 80 Y HA 0.331 4.883 4.550 0.004 0.000 0.336 80 Y C -0.574 175.152 175.900 -0.290 0.000 1.216 80 Y CA 0.109 57.832 58.100 -0.628 0.000 1.463 80 Y CB 0.669 38.818 38.460 -0.518 0.000 1.303 80 Y HN 0.264 nan 8.280 nan 0.000 0.576 81 V N 6.578 125.843 119.914 -1.081 0.000 2.531 81 V HA 0.278 4.401 4.120 0.004 0.000 0.301 81 V C -0.505 174.996 176.094 -0.988 0.000 1.034 81 V CA -0.755 61.122 62.300 -0.705 0.000 0.865 81 V CB 1.624 33.248 31.823 -0.331 0.000 0.995 81 V HN 0.918 nan 8.190 nan 0.000 0.424 82 S N 4.959 120.340 115.700 -0.531 0.000 2.580 82 S HA 0.360 4.833 4.470 0.004 0.000 0.274 82 S C -1.689 172.856 174.600 -0.092 0.000 1.329 82 S CA -0.981 57.093 58.200 -0.210 0.000 1.036 82 S CB 1.308 64.558 63.200 0.082 0.000 0.919 82 S HN 0.506 nan 8.310 nan 0.000 0.515 83 P HA -0.205 nan 4.420 nan 0.000 0.218 83 P C 1.842 179.140 177.300 -0.003 0.000 1.154 83 P CA 1.903 65.011 63.100 0.013 0.000 0.872 83 P CB -0.198 31.535 31.700 0.056 0.000 0.790 84 S N -1.208 114.496 115.700 0.007 0.000 2.370 84 S HA -0.268 4.205 4.470 0.004 0.000 0.226 84 S C 2.131 176.716 174.600 -0.026 0.000 1.033 84 S CA 1.562 59.757 58.200 -0.009 0.000 1.011 84 S CB -0.809 62.395 63.200 0.007 0.000 0.852 84 S HN 0.114 nan 8.310 nan 0.000 0.457 85 Q N 0.087 119.887 119.800 0.000 0.000 2.046 85 Q HA 0.062 4.405 4.340 0.004 0.000 0.200 85 Q C 2.195 178.241 176.000 0.076 0.000 0.975 85 Q CA 1.798 57.632 55.803 0.051 0.000 0.836 85 Q CB -0.251 28.526 28.738 0.065 0.000 0.896 85 Q HN 0.642 nan 8.270 nan 0.000 0.428 86 I N 0.198 120.783 120.570 0.025 0.000 2.118 86 I HA -0.370 3.803 4.170 0.004 0.000 0.241 86 I C 2.445 178.573 176.117 0.018 0.000 1.070 86 I CA 1.307 62.625 61.300 0.030 0.000 1.327 86 I CB -0.249 37.740 38.000 -0.017 0.000 1.034 86 I HN 0.176 nan 8.210 nan 0.000 0.405 87 R N 0.348 120.833 120.500 -0.024 0.000 2.122 87 R HA -0.234 4.108 4.340 0.004 0.000 0.236 87 R C 2.439 178.670 176.300 -0.115 0.000 1.129 87 R CA 1.876 57.944 56.100 -0.053 0.000 0.925 87 R CB -0.532 29.734 30.300 -0.058 0.000 0.850 87 R HN 0.265 nan 8.270 nan 0.000 0.431 88 R N -0.796 119.571 120.500 -0.223 0.000 2.226 88 R HA -0.158 4.185 4.340 0.004 0.000 0.246 88 R C 0.715 176.557 176.300 -0.763 0.000 1.161 88 R CA 1.467 57.253 56.100 -0.523 0.000 0.997 88 R CB 0.007 29.881 30.300 -0.710 0.000 0.870 88 R HN 0.192 nan 8.270 nan 0.000 0.465 89 F N -0.543 119.402 119.950 -0.009 0.000 2.775 89 F HA 0.277 4.806 4.527 0.004 0.000 0.313 89 F C 0.033 175.830 175.800 -0.004 0.000 1.121 89 F CA -0.875 57.122 58.000 -0.005 0.000 1.206 89 F CB 0.268 39.265 39.000 -0.006 0.000 1.052 89 F HN -0.131 nan 8.300 nan 0.000 0.524 90 N N 1.777 120.533 118.700 0.094 0.000 2.714 90 N HA -0.206 4.537 4.740 0.004 0.000 0.252 90 N C -0.189 175.368 175.510 0.077 0.000 1.014 90 N CA 0.507 53.595 53.050 0.063 0.000 0.735 90 N CB -1.173 37.346 38.487 0.053 0.000 0.924 90 N HN 0.373 nan 8.380 nan 0.000 0.540 91 L N -0.039 121.236 121.223 0.086 0.000 2.473 91 L HA 0.277 4.619 4.340 0.004 0.000 0.268 91 L C 1.129 178.018 176.870 0.032 0.000 1.215 91 L CA 0.298 55.177 54.840 0.065 0.000 0.823 91 L CB 0.508 42.604 42.059 0.061 0.000 1.099 91 L HN 0.099 nan 8.230 nan 0.000 0.483 92 R N -0.360 120.153 120.500 0.023 0.000 2.626 92 R HA 0.271 4.614 4.340 0.004 0.000 0.274 92 R C -1.120 175.183 176.300 0.004 0.000 1.031 92 R CA -0.738 55.374 56.100 0.020 0.000 0.898 92 R CB 2.196 32.526 30.300 0.049 0.000 1.222 92 R HN 0.532 nan 8.270 nan 0.000 0.455 93 T N 1.160 115.713 114.554 -0.002 0.000 2.905 93 T HA 0.172 4.525 4.350 0.004 0.000 0.299 93 T C 1.220 175.905 174.700 -0.024 0.000 1.024 93 T CA 1.937 64.026 62.100 -0.019 0.000 1.151 93 T CB 0.644 69.503 68.868 -0.015 0.000 0.987 93 T HN 0.890 nan 8.240 nan 0.000 0.535 94 G N 3.434 112.196 108.800 -0.065 0.000 2.234 94 G HA2 -0.208 3.755 3.960 0.004 0.000 0.235 94 G HA3 -0.208 3.755 3.960 0.004 0.000 0.235 94 G C -0.051 174.805 174.900 -0.074 0.000 0.997 94 G CA -0.241 44.806 45.100 -0.087 0.000 0.623 94 G HN 0.695 nan 8.290 nan 0.000 0.514 95 D N 1.701 122.067 120.400 -0.056 0.000 2.533 95 D HA 0.381 5.023 4.640 0.004 0.000 0.236 95 D C 0.573 176.799 176.300 -0.123 0.000 1.137 95 D CA 0.955 54.908 54.000 -0.078 0.000 0.867 95 D CB 0.828 41.595 40.800 -0.055 0.000 1.170 95 D HN 0.120 nan 8.370 nan 0.000 0.474 96 T N 3.203 117.631 114.554 -0.210 0.000 2.771 96 T HA 0.489 4.842 4.350 0.004 0.000 0.291 96 T C 0.416 174.934 174.700 -0.304 0.000 0.954 96 T CA -0.319 61.620 62.100 -0.268 0.000 1.045 96 T CB 0.345 68.959 68.868 -0.423 0.000 0.917 96 T HN 0.159 nan 8.240 nan 0.000 0.484 97 I N 3.230 123.686 120.570 -0.191 0.000 2.499 97 I HA 0.414 4.586 4.170 0.004 0.000 0.288 97 I C -0.006 176.046 176.117 -0.108 0.000 1.048 97 I CA -0.705 60.497 61.300 -0.162 0.000 1.062 97 I CB 2.097 40.030 38.000 -0.112 0.000 1.238 97 I HN 0.613 nan 8.210 nan 0.000 0.426 98 S N 3.871 119.506 115.700 -0.108 0.000 2.513 98 S HA 1.003 5.475 4.470 0.004 0.000 0.299 98 S C -0.441 174.152 174.600 -0.012 0.000 1.087 98 S CA -0.564 57.611 58.200 -0.042 0.000 1.012 98 S CB 2.440 65.616 63.200 -0.040 0.000 1.044 98 S HN 0.991 nan 8.310 nan 0.000 0.485 99 G N 1.320 110.159 108.800 0.064 0.000 2.490 99 G HA2 0.397 4.360 3.960 0.004 0.000 0.308 99 G HA3 0.397 4.360 3.960 0.004 0.000 0.308 99 G C -1.767 173.274 174.900 0.234 0.000 1.286 99 G CA -1.035 44.143 45.100 0.129 0.000 0.825 99 G HN 0.724 nan 8.290 nan 0.000 0.479 100 K N 0.361 120.857 120.400 0.159 0.000 2.401 100 K HA 0.373 4.695 4.320 0.004 0.000 0.278 100 K C 0.026 176.607 176.600 -0.032 0.000 1.018 100 K CA 0.293 56.548 56.287 -0.054 0.000 0.981 100 K CB 0.737 33.183 32.500 -0.091 0.000 0.933 100 K HN 0.490 nan 8.250 nan 0.000 0.477 101 I N -0.406 120.116 120.570 -0.081 0.000 2.957 101 I HA 0.615 4.787 4.170 0.004 0.000 0.310 101 I C -0.621 175.520 176.117 0.040 0.000 1.063 101 I CA -1.400 59.909 61.300 0.016 0.000 1.033 101 I CB 2.025 40.044 38.000 0.032 0.000 1.230 101 I HN 0.493 nan 8.210 nan 0.000 0.447 102 R N 1.888 122.470 120.500 0.136 0.000 2.807 102 R HA 0.799 5.141 4.340 0.004 0.000 0.276 102 R C -3.140 173.247 176.300 0.145 0.000 0.979 102 R CA -1.883 54.289 56.100 0.119 0.000 0.928 102 R CB 0.798 31.121 30.300 0.037 0.000 1.191 102 R HN 0.296 nan 8.270 nan 0.000 0.471 103 P HA 0.148 nan 4.420 nan 0.000 0.272 103 P C -2.397 174.638 177.300 -0.441 0.000 1.240 103 P CA -1.190 61.601 63.100 -0.516 0.000 0.791 103 P CB -0.081 31.440 31.700 -0.300 0.000 0.978 104 P HA 0.039 nan 4.420 nan 0.000 0.268 104 P C -0.461 176.716 177.300 -0.205 0.000 1.205 104 P CA 0.366 63.283 63.100 -0.306 0.000 0.771 104 P CB 0.563 32.090 31.700 -0.288 0.000 0.858 105 K N 1.611 121.927 120.400 -0.141 0.000 2.102 105 K HA 0.184 4.507 4.320 0.004 0.000 0.244 105 K C 0.353 176.900 176.600 -0.089 0.000 1.021 105 K CA -0.613 55.612 56.287 -0.102 0.000 0.913 105 K CB 0.356 32.805 32.500 -0.086 0.000 1.062 105 K HN 0.402 nan 8.250 nan 0.000 0.485 106 E N 0.068 120.227 120.200 -0.068 0.000 2.529 106 E HA -0.031 4.321 4.350 0.004 0.000 0.259 106 E C 0.749 177.316 176.600 -0.055 0.000 0.966 106 E CA 1.033 57.401 56.400 -0.054 0.000 0.937 106 E CB 0.091 29.766 29.700 -0.042 0.000 0.923 106 E HN 0.813 nan 8.360 nan 0.000 0.468 107 G N 2.727 111.498 108.800 -0.048 0.000 2.175 107 G HA2 -0.283 3.680 3.960 0.004 0.000 0.244 107 G HA3 -0.283 3.680 3.960 0.004 0.000 0.244 107 G C -0.007 174.865 174.900 -0.047 0.000 0.982 107 G CA 0.133 45.207 45.100 -0.044 0.000 0.641 107 G HN 0.519 nan 8.290 nan 0.000 0.527 108 E N -1.369 118.798 120.200 -0.054 0.000 2.359 108 E HA 0.752 5.104 4.350 0.004 0.000 0.266 108 E C 0.514 177.091 176.600 -0.039 0.000 0.920 108 E CA -1.066 55.312 56.400 -0.038 0.000 0.788 108 E CB 1.264 30.916 29.700 -0.081 0.000 1.279 108 E HN 0.187 nan 8.360 nan 0.000 0.438 109 R N 0.294 120.792 120.500 -0.002 0.000 2.549 109 R HA 0.241 4.584 4.340 0.004 0.000 0.361 109 R C -0.754 175.338 176.300 -0.347 0.000 0.969 109 R CA -0.166 55.814 56.100 -0.201 0.000 1.158 109 R CB 0.632 30.725 30.300 -0.345 0.000 1.456 109 R HN 0.400 nan 8.270 nan 0.000 0.540 110 Y N -0.792 119.561 120.300 0.089 0.000 2.545 110 Y HA 0.401 4.953 4.550 0.004 0.000 0.348 110 Y C -0.021 175.889 175.900 0.017 0.000 1.002 110 Y CA -1.432 56.787 58.100 0.198 0.000 1.039 110 Y CB 1.093 39.801 38.460 0.414 0.000 1.271 110 Y HN -0.230 nan 8.280 nan 0.000 0.467 111 F N 1.536 121.601 119.950 0.192 0.000 2.450 111 F HA 0.489 5.019 4.527 0.004 0.000 0.339 111 F C 0.497 176.383 175.800 0.144 0.000 1.146 111 F CA -0.010 58.017 58.000 0.045 0.000 1.267 111 F CB 0.653 39.612 39.000 -0.067 0.000 1.178 111 F HN 0.488 nan 8.300 nan 0.000 0.585 112 A N 3.245 126.223 122.820 0.263 0.000 2.343 112 A HA 0.565 4.887 4.320 0.004 0.000 0.316 112 A C -1.206 176.480 177.584 0.170 0.000 1.104 112 A CA -0.882 51.292 52.037 0.229 0.000 0.768 112 A CB 1.020 20.126 19.000 0.178 0.000 1.213 112 A HN 0.733 nan 8.150 nan 0.000 0.456 113 L N 3.007 124.310 121.223 0.133 0.000 2.745 113 L HA 0.012 4.355 4.340 0.004 0.000 0.273 113 L C 0.926 177.841 176.870 0.076 0.000 1.156 113 L CA 0.321 55.209 54.840 0.080 0.000 0.982 113 L CB -0.001 42.080 42.059 0.036 0.000 1.295 113 L HN 0.819 nan 8.230 nan 0.000 0.483 114 L N 4.371 125.629 121.223 0.059 0.000 2.068 114 L HA 0.173 4.516 4.340 0.004 0.000 0.204 114 L C 0.671 177.572 176.870 0.052 0.000 1.076 114 L CA 1.254 56.121 54.840 0.045 0.000 0.753 114 L CB -0.131 41.935 42.059 0.012 0.000 0.910 114 L HN 0.707 nan 8.230 nan 0.000 0.439 115 K N -0.889 119.540 120.400 0.047 0.000 2.535 115 K HA 0.401 4.723 4.320 0.004 0.000 0.250 115 K C -1.511 175.110 176.600 0.035 0.000 0.948 115 K CA -0.663 55.660 56.287 0.060 0.000 0.796 115 K CB 1.962 34.497 32.500 0.058 0.000 1.216 115 K HN -0.208 nan 8.250 nan 0.000 0.432 116 V N 4.881 124.790 119.914 -0.009 0.000 2.446 116 V HA 0.020 4.143 4.120 0.004 0.000 0.276 116 V C 0.619 176.635 176.094 -0.130 0.000 1.030 116 V CA -0.033 62.181 62.300 -0.143 0.000 1.033 116 V CB 0.848 32.403 31.823 -0.446 0.000 0.993 116 V HN 0.768 nan 8.190 nan 0.000 0.477 117 N N 3.121 121.772 118.700 -0.082 0.000 2.432 117 N HA 0.123 4.865 4.740 0.004 0.000 0.174 117 N C 0.423 175.872 175.510 -0.101 0.000 1.037 117 N CA 0.480 53.495 53.050 -0.058 0.000 0.892 117 N CB 0.582 39.067 38.487 -0.004 0.000 1.049 117 N HN 0.682 nan 8.380 nan 0.000 0.442 118 E N 0.094 120.211 120.200 -0.138 0.000 2.321 118 E HA 0.308 4.661 4.350 0.004 0.000 0.281 118 E C -1.486 174.982 176.600 -0.219 0.000 0.910 118 E CA -0.349 55.960 56.400 -0.151 0.000 0.770 118 E CB 3.151 32.785 29.700 -0.111 0.000 1.225 118 E HN -0.286 nan 8.360 nan 0.000 0.417 119 V N 3.763 123.538 119.914 -0.231 0.000 2.380 119 V HA 0.260 4.383 4.120 0.004 0.000 0.286 119 V C 0.097 175.983 176.094 -0.347 0.000 1.015 119 V CA -0.936 61.210 62.300 -0.256 0.000 0.834 119 V CB 1.073 32.789 31.823 -0.178 0.000 1.009 119 V HN 0.763 nan 8.190 nan 0.000 0.428 120 N N 4.463 122.831 118.700 -0.554 0.000 2.754 120 N HA -0.242 4.500 4.740 0.004 0.000 0.248 120 N C 0.132 175.259 175.510 -0.639 0.000 1.093 120 N CA 1.074 53.655 53.050 -0.782 0.000 0.699 120 N CB -1.058 36.931 38.487 -0.830 0.000 1.016 120 N HN 0.929 nan 8.380 nan 0.000 0.552 121 F N -2.752 117.078 119.950 -0.200 0.000 2.988 121 F HA -0.250 4.280 4.527 0.004 0.000 0.287 121 F C 0.525 176.256 175.800 -0.115 0.000 0.781 121 F CA 0.837 58.755 58.000 -0.137 0.000 1.221 121 F CB -1.499 37.431 39.000 -0.117 0.000 1.392 121 F HN 0.192 nan 8.300 nan 0.000 0.425 122 D N 0.015 120.387 120.400 -0.046 0.000 2.547 122 D HA 0.402 5.044 4.640 0.004 0.000 0.231 122 D C -0.236 176.058 176.300 -0.010 0.000 1.099 122 D CA -0.823 53.189 54.000 0.020 0.000 0.901 122 D CB 1.611 42.477 40.800 0.109 0.000 1.478 122 D HN -0.067 nan 8.370 nan 0.000 0.471 123 K N 2.003 122.411 120.400 0.013 0.000 2.412 123 K HA 0.137 4.459 4.320 0.004 0.000 0.281 123 K C -1.579 175.006 176.600 -0.025 0.000 1.027 123 K CA -0.788 55.492 56.287 -0.012 0.000 0.989 123 K CB 0.716 33.222 32.500 0.011 0.000 0.935 123 K HN 0.095 nan 8.250 nan 0.000 0.475 124 P HA -0.238 nan 4.420 nan 0.000 0.217 124 P C -0.147 177.163 177.300 0.017 0.000 1.158 124 P CA 1.368 64.352 63.100 -0.194 0.000 0.887 124 P CB 0.240 31.650 31.700 -0.484 0.000 0.792 125 E N -0.200 120.050 120.200 0.084 0.000 2.422 125 E HA 0.116 4.468 4.350 0.004 0.000 0.267 125 E C 0.125 176.775 176.600 0.083 0.000 1.466 125 E CA 0.102 56.583 56.400 0.135 0.000 1.767 125 E CB -0.815 28.966 29.700 0.135 0.000 1.471 125 E HN 0.240 nan 8.360 nan 0.000 0.446 130 K N 2.751 123.129 120.400 -0.037 0.000 2.258 130 K HA 0.397 4.720 4.320 0.004 0.000 0.264 130 K C 0.191 176.789 176.600 -0.004 0.000 1.007 130 K CA -0.205 56.076 56.287 -0.010 0.000 0.941 130 K CB 1.143 33.637 32.500 -0.009 0.000 0.966 130 K HN 0.421 nan 8.250 nan 0.000 0.480 131 I N 1.794 122.395 120.570 0.051 0.000 2.713 131 I HA -0.002 4.170 4.170 0.004 0.000 0.300 131 I C 1.889 178.014 176.117 0.013 0.000 1.009 131 I CA -0.701 60.660 61.300 0.101 0.000 1.305 131 I CB 0.544 38.718 38.000 0.289 0.000 1.430 131 I HN 0.600 nan 8.210 nan 0.000 0.546 132 L N 3.029 124.141 121.223 -0.185 0.000 2.137 132 L HA -0.234 4.109 4.340 0.004 0.000 0.213 132 L C 1.986 178.632 176.870 -0.372 0.000 1.085 132 L CA 2.110 56.717 54.840 -0.388 0.000 0.760 132 L CB -0.361 41.325 42.059 -0.621 0.000 0.893 132 L HN 0.527 nan 8.230 nan 0.000 0.434 133 F N 0.166 120.102 119.950 -0.023 0.000 2.641 133 F HA -0.078 4.451 4.527 0.004 0.000 0.298 133 F C 1.768 177.557 175.800 -0.017 0.000 1.146 133 F CA 0.810 58.799 58.000 -0.019 0.000 1.464 133 F CB -0.331 38.661 39.000 -0.014 0.000 1.101 133 F HN 0.347 nan 8.300 nan 0.000 0.585 134 E N -1.398 118.862 120.200 0.100 0.000 2.846 134 E HA 0.130 4.482 4.350 0.004 0.000 0.211 134 E C -0.642 175.963 176.600 0.008 0.000 0.975 134 E CA -0.327 56.106 56.400 0.055 0.000 1.211 134 E CB -0.354 29.384 29.700 0.065 0.000 1.052 134 E HN 0.122 nan 8.360 nan 0.000 0.487 135 N N 1.951 120.637 118.700 -0.024 0.000 2.513 135 N HA 0.204 4.947 4.740 0.004 0.000 0.268 135 N C 0.056 175.545 175.510 -0.034 0.000 1.180 135 N CA 0.010 53.037 53.050 -0.038 0.000 0.948 135 N CB 1.328 39.776 38.487 -0.065 0.000 1.083 135 N HN 0.199 nan 8.380 nan 0.000 0.455 136 L N 1.023 122.229 121.223 -0.027 0.000 2.464 136 L HA 0.183 4.526 4.340 0.004 0.000 0.264 136 L C 0.745 177.594 176.870 -0.034 0.000 1.199 136 L CA 0.004 54.829 54.840 -0.025 0.000 0.818 136 L CB 0.438 42.486 42.059 -0.019 0.000 1.102 136 L HN 0.594 nan 8.230 nan 0.000 0.473 137 T N -0.474 114.060 114.554 -0.033 0.000 3.150 137 T HA 0.472 4.824 4.350 0.004 0.000 0.383 137 T C -2.350 172.328 174.700 -0.037 0.000 1.313 137 T CA -1.538 60.537 62.100 -0.041 0.000 1.235 137 T CB 0.671 69.513 68.868 -0.043 0.000 1.088 137 T HN 0.220 nan 8.240 nan 0.000 0.556 138 P HA 0.346 nan 4.420 nan 0.000 0.275 138 P C 0.648 177.926 177.300 -0.037 0.000 1.266 138 P CA -0.868 62.213 63.100 -0.033 0.000 0.793 138 P CB 0.853 32.535 31.700 -0.031 0.000 1.074 139 L N -0.395 120.809 121.223 -0.033 0.000 2.711 139 L HA -0.031 4.312 4.340 0.004 0.000 0.242 139 L C 1.804 178.651 176.870 -0.039 0.000 1.153 139 L CA 1.542 56.361 54.840 -0.034 0.000 0.898 139 L CB -1.717 40.326 42.059 -0.026 0.000 1.044 139 L HN 0.738 nan 8.230 nan 0.000 0.437 140 H N -3.046 115.999 119.070 -0.042 0.000 4.158 140 H HA -0.316 4.242 4.556 0.004 0.000 0.150 140 H C 1.721 177.022 175.328 -0.045 0.000 0.823 140 H CA 1.229 57.248 56.048 -0.048 0.000 1.252 140 H CB -1.840 27.887 29.762 -0.058 0.000 0.889 140 H HN 0.532 nan 8.280 nan 0.000 0.437 141 A N 1.398 124.194 122.820 -0.040 0.000 2.167 141 A HA 0.026 4.349 4.320 0.004 0.000 0.214 141 A C 2.205 179.766 177.584 -0.038 0.000 1.151 141 A CA 1.516 53.530 52.037 -0.038 0.000 0.735 141 A CB -0.958 18.020 19.000 -0.036 0.000 0.802 141 A HN 1.203 nan 8.150 nan 0.000 0.467 142 N N -0.613 118.065 118.700 -0.036 0.000 2.018 142 N HA -0.131 4.612 4.740 0.004 0.000 0.196 142 N C 0.995 176.487 175.510 -0.031 0.000 1.043 142 N CA 1.387 54.417 53.050 -0.033 0.000 0.856 142 N CB -0.315 38.154 38.487 -0.030 0.000 1.042 142 N HN 0.231 nan 8.380 nan 0.000 0.423 143 S N 0.203 115.883 115.700 -0.033 0.000 2.434 143 S HA 0.176 4.649 4.470 0.004 0.000 0.318 143 S C -0.298 174.279 174.600 -0.038 0.000 1.062 143 S CA -1.013 57.169 58.200 -0.030 0.000 1.116 143 S CB 0.246 63.428 63.200 -0.030 0.000 0.977 143 S HN 0.411 nan 8.310 nan 0.000 0.480 144 R N 4.730 125.215 120.500 -0.024 0.000 2.537 144 R HA 0.261 4.604 4.340 0.004 0.000 0.280 144 R C -0.843 175.441 176.300 -0.027 0.000 1.058 144 R CA -0.163 55.923 56.100 -0.023 0.000 1.057 144 R CB 0.262 30.560 30.300 -0.004 0.000 0.973 144 R HN 0.674 nan 8.270 nan 0.000 0.438 145 L N 5.519 126.691 121.223 -0.084 0.000 2.288 145 L HA 0.384 4.726 4.340 0.004 0.000 0.283 145 L C 0.618 177.526 176.870 0.062 0.000 1.072 145 L CA -0.439 54.291 54.840 -0.184 0.000 0.862 145 L CB 0.741 42.548 42.059 -0.420 0.000 1.245 145 L HN 0.604 nan 8.230 nan 0.000 0.432 146 R N 2.625 123.261 120.500 0.227 0.000 2.490 146 R HA 0.383 4.726 4.340 0.004 0.000 0.280 146 R C 0.032 176.451 176.300 0.197 0.000 1.077 146 R CA -0.295 55.899 56.100 0.158 0.000 1.065 146 R CB 0.742 31.097 30.300 0.092 0.000 1.003 146 R HN 0.442 nan 8.270 nan 0.000 0.470 153 S N 0.075 115.787 115.700 0.020 0.000 3.362 153 S HA 0.725 5.197 4.470 0.004 0.000 0.235 153 S C 1.720 176.309 174.600 -0.018 0.000 1.026 153 S CA 0.759 58.958 58.200 -0.002 0.000 1.257 153 S CB 1.009 64.205 63.200 -0.007 0.000 1.187 153 S HN 1.266 nan 8.310 nan 0.000 0.660 154 T N -1.131 113.397 114.554 -0.043 0.000 3.044 154 T HA 0.213 4.565 4.350 0.004 0.000 0.255 154 T C 1.235 175.886 174.700 -0.082 0.000 1.073 154 T CA 0.502 62.554 62.100 -0.080 0.000 1.125 154 T CB -0.526 68.266 68.868 -0.126 0.000 0.908 154 T HN 0.552 nan 8.240 nan 0.000 0.480 155 E N 1.348 121.515 120.200 -0.055 0.000 2.216 155 E HA -0.086 4.267 4.350 0.004 0.000 0.192 155 E C 1.604 178.206 176.600 0.003 0.000 0.988 155 E CA 0.712 57.091 56.400 -0.034 0.000 0.834 155 E CB -0.221 29.464 29.700 -0.026 0.000 0.772 155 E HN 0.482 nan 8.360 nan 0.000 0.479 156 D N 1.189 121.598 120.400 0.015 0.000 2.384 156 D HA -0.085 4.558 4.640 0.004 0.000 0.222 156 D C 1.919 178.241 176.300 0.037 0.000 0.976 156 D CA 0.220 54.242 54.000 0.037 0.000 0.915 156 D CB 0.048 40.872 40.800 0.041 0.000 0.896 156 D HN 0.179 nan 8.370 nan 0.000 0.523 157 L N 0.068 121.304 121.223 0.021 0.000 1.971 157 L HA -0.245 4.097 4.340 0.004 0.000 0.215 157 L C 2.531 179.439 176.870 0.063 0.000 1.072 157 L CA 1.435 56.296 54.840 0.036 0.000 0.758 157 L CB -0.696 41.374 42.059 0.019 0.000 0.889 157 L HN 0.049 nan 8.230 nan 0.000 0.433 158 T N -0.445 114.146 114.554 0.061 0.000 2.652 158 T HA -0.225 4.128 4.350 0.004 0.000 0.267 158 T C 1.881 176.629 174.700 0.080 0.000 1.039 158 T CA 1.490 63.636 62.100 0.077 0.000 1.153 158 T CB -0.307 68.602 68.868 0.069 0.000 0.863 158 T HN 0.495 nan 8.240 nan 0.000 0.428 159 A N 1.539 124.402 122.820 0.071 0.000 1.917 159 A HA -0.198 4.124 4.320 0.004 0.000 0.219 159 A C 2.341 179.972 177.584 0.079 0.000 1.182 159 A CA 1.845 53.927 52.037 0.075 0.000 0.633 159 A CB -0.610 18.434 19.000 0.074 0.000 0.819 159 A HN 0.416 nan 8.150 nan 0.000 0.448 160 R N -0.836 119.709 120.500 0.076 0.000 2.080 160 R HA -0.130 4.213 4.340 0.004 0.000 0.236 160 R C 2.096 178.461 176.300 0.108 0.000 1.137 160 R CA 1.787 57.936 56.100 0.083 0.000 0.943 160 R CB -0.587 29.757 30.300 0.074 0.000 0.846 160 R HN 0.424 nan 8.270 nan 0.000 0.431 161 V N 1.122 121.108 119.914 0.120 0.000 2.407 161 V HA -0.223 3.900 4.120 0.004 0.000 0.248 161 V C 2.242 178.431 176.094 0.158 0.000 1.055 161 V CA 1.203 63.602 62.300 0.165 0.000 1.049 161 V CB -0.454 31.468 31.823 0.166 0.000 0.662 161 V HN 0.244 nan 8.190 nan 0.000 0.455 162 L N 0.152 121.444 121.223 0.114 0.000 2.079 162 L HA -0.189 4.153 4.340 0.004 0.000 0.210 162 L C 2.114 179.032 176.870 0.080 0.000 1.081 162 L CA 1.929 56.822 54.840 0.088 0.000 0.752 162 L CB -1.196 40.909 42.059 0.077 0.000 0.896 162 L HN 0.358 nan 8.230 nan 0.000 0.433 163 D N -1.368 119.084 120.400 0.088 0.000 2.277 163 D HA -0.054 4.589 4.640 0.004 0.000 0.208 163 D C 2.286 178.638 176.300 0.086 0.000 0.962 163 D CA 0.682 54.727 54.000 0.075 0.000 0.865 163 D CB 0.385 41.228 40.800 0.071 0.000 0.939 163 D HN 0.307 nan 8.370 nan 0.000 0.510 164 L N 0.029 121.334 121.223 0.137 0.000 2.221 164 L HA 0.113 4.455 4.340 0.004 0.000 0.202 164 L C 2.439 179.395 176.870 0.142 0.000 1.074 164 L CA 0.567 55.528 54.840 0.202 0.000 0.795 164 L CB -0.211 42.042 42.059 0.324 0.000 0.960 164 L HN -0.116 nan 8.230 nan 0.000 0.458 165 A N 0.014 122.874 122.820 0.067 0.000 1.826 165 A HA -0.065 4.258 4.320 0.004 0.000 0.214 165 A C 1.283 178.782 177.584 -0.140 0.000 1.212 165 A CA 1.538 53.427 52.037 -0.247 0.000 0.605 165 A CB -0.496 18.418 19.000 -0.143 0.000 0.861 165 A HN 0.401 nan 8.150 nan 0.000 0.447 166 S N -0.286 115.392 115.700 -0.036 0.000 2.259 166 S HA 0.544 5.017 4.470 0.004 0.000 0.181 166 S C -3.112 171.495 174.600 0.012 0.000 1.589 166 S CA -1.592 56.603 58.200 -0.008 0.000 1.234 166 S CB 0.898 64.105 63.200 0.011 0.000 1.119 166 S HN 0.101 nan 8.310 nan 0.000 0.458 167 P HA 0.146 nan 4.420 nan 0.000 0.263 167 P C -0.689 176.612 177.300 0.003 0.000 1.175 167 P CA 0.305 63.410 63.100 0.009 0.000 0.761 167 P CB 0.282 31.980 31.700 -0.004 0.000 0.794 168 I N 2.261 122.831 120.570 0.000 0.000 2.433 168 I HA 0.558 4.730 4.170 0.004 0.000 0.292 168 I C 0.878 176.971 176.117 -0.040 0.000 1.001 168 I CA -0.140 61.151 61.300 -0.015 0.000 1.119 168 I CB 2.152 40.147 38.000 -0.009 0.000 1.289 168 I HN 0.334 nan 8.210 nan 0.000 0.438 169 G N 4.123 112.894 108.800 -0.049 0.000 2.600 169 G HA2 0.517 4.480 3.960 0.004 0.000 0.303 169 G HA3 0.517 4.480 3.960 0.004 0.000 0.303 169 G C -0.699 174.154 174.900 -0.078 0.000 1.253 169 G CA -0.915 44.147 45.100 -0.064 0.000 0.974 169 G HN 0.490 nan 8.290 nan 0.000 0.483 170 R N 0.123 120.571 120.500 -0.086 0.000 2.498 170 R HA 0.355 4.697 4.340 0.004 0.000 0.334 170 R C 1.130 177.388 176.300 -0.069 0.000 1.106 170 R CA 1.349 57.399 56.100 -0.083 0.000 0.995 170 R CB -0.025 30.231 30.300 -0.074 0.000 0.989 170 R HN 1.031 nan 8.270 nan 0.000 0.455 171 G N 1.651 110.407 108.800 -0.072 0.000 2.318 171 G HA2 -0.182 3.780 3.960 0.004 0.000 0.172 171 G HA3 -0.182 3.780 3.960 0.004 0.000 0.172 171 G C -0.058 174.791 174.900 -0.086 0.000 1.002 171 G CA -0.763 44.291 45.100 -0.077 0.000 0.697 171 G HN 0.415 nan 8.290 nan 0.000 0.483 172 Q N 0.403 120.158 119.800 -0.075 0.000 2.349 172 Q HA 0.246 4.588 4.340 0.004 0.000 0.287 172 Q C 0.404 176.332 176.000 -0.121 0.000 1.044 172 Q CA 0.367 56.124 55.803 -0.077 0.000 0.918 172 Q CB 0.799 29.511 28.738 -0.043 0.000 1.242 172 Q HN 0.454 nan 8.270 nan 0.000 0.405 173 R N 0.510 120.903 120.500 -0.180 0.000 2.198 173 R HA 0.461 4.804 4.340 0.004 0.000 0.339 173 R C -0.284 175.936 176.300 -0.133 0.000 1.020 173 R CA -0.087 55.797 56.100 -0.360 0.000 0.864 173 R CB 0.760 30.696 30.300 -0.606 0.000 1.105 173 R HN 0.670 nan 8.270 nan 0.000 0.463 174 G N 3.518 112.354 108.800 0.061 0.000 2.478 174 G HA2 0.445 4.407 3.960 0.004 0.000 0.317 174 G HA3 0.445 4.407 3.960 0.004 0.000 0.317 174 G C -1.610 173.514 174.900 0.372 0.000 1.259 174 G CA -0.464 44.753 45.100 0.195 0.000 0.933 174 G HN 0.346 nan 8.290 nan 0.000 0.478 175 L N 3.148 124.551 121.223 0.300 0.000 2.294 175 L HA 0.491 4.833 4.340 0.004 0.000 0.283 175 L C 0.004 176.912 176.870 0.063 0.000 1.015 175 L CA -0.724 54.231 54.840 0.192 0.000 0.831 175 L CB 1.252 43.443 42.059 0.220 0.000 1.217 175 L HN 0.446 nan 8.230 nan 0.000 0.420 176 I N 5.375 125.952 120.570 0.011 0.000 2.308 176 I HA 0.155 4.328 4.170 0.004 0.000 0.293 176 I C -0.276 175.763 176.117 -0.130 0.000 1.078 176 I CA -0.387 60.885 61.300 -0.048 0.000 1.292 176 I CB 0.745 38.733 38.000 -0.020 0.000 1.423 176 I HN 0.211 nan 8.210 nan 0.000 0.493 177 V N 6.488 126.253 119.914 -0.249 0.000 2.488 177 V HA 0.587 4.709 4.120 0.004 0.000 0.277 177 V C 0.479 176.421 176.094 -0.254 0.000 1.046 177 V CA -0.338 61.743 62.300 -0.365 0.000 0.986 177 V CB 0.895 32.304 31.823 -0.691 0.000 0.989 177 V HN 0.804 nan 8.190 nan 0.000 0.475 178 A N 7.094 129.780 122.820 -0.224 0.000 2.437 178 A HA 0.868 5.191 4.320 0.004 0.000 0.293 178 A C -3.046 174.456 177.584 -0.135 0.000 1.038 178 A CA -1.541 50.413 52.037 -0.139 0.000 0.708 178 A CB 1.994 20.934 19.000 -0.100 0.000 1.251 178 A HN 0.612 nan 8.150 nan 0.000 0.409 179 P HA 0.507 nan 4.420 nan 0.000 0.277 179 P C -2.718 174.546 177.300 -0.060 0.000 1.271 179 P CA -1.447 61.607 63.100 -0.076 0.000 0.795 179 P CB -0.212 31.458 31.700 -0.051 0.000 1.101 180 P HA 0.117 nan 4.420 nan 0.000 0.275 180 P C -0.549 176.730 177.300 -0.034 0.000 1.228 180 P CA 0.053 63.126 63.100 -0.045 0.000 0.786 180 P CB 0.088 31.762 31.700 -0.044 0.000 0.927 181 K N 0.636 121.019 120.400 -0.029 0.000 3.239 181 K HA -0.145 4.178 4.320 0.004 0.000 0.270 181 K C 0.157 176.748 176.600 -0.015 0.000 1.049 181 K CA 0.911 57.185 56.287 -0.020 0.000 0.769 181 K CB -2.162 30.325 32.500 -0.021 0.000 1.305 181 K HN 0.680 nan 8.250 nan 0.000 0.469 182 A N -0.669 122.144 122.820 -0.012 0.000 2.600 182 A HA 0.506 4.828 4.320 0.004 0.000 0.252 182 A C 1.152 178.742 177.584 0.011 0.000 1.200 182 A CA 1.085 53.120 52.037 -0.003 0.000 0.981 182 A CB 0.754 19.747 19.000 -0.010 0.000 1.207 182 A HN 1.092 nan 8.150 nan 0.000 0.577 183 G N 1.140 109.947 108.800 0.011 0.000 2.137 183 G HA2 -0.327 3.636 3.960 0.004 0.000 0.237 183 G HA3 -0.327 3.636 3.960 0.004 0.000 0.237 183 G C 0.971 175.883 174.900 0.020 0.000 1.002 183 G CA 1.025 46.141 45.100 0.026 0.000 0.702 183 G HN 0.766 nan 8.290 nan 0.000 0.515 184 K N -0.184 120.218 120.400 0.003 0.000 2.001 184 K HA -0.182 4.140 4.320 0.004 0.000 0.214 184 K C 2.282 178.885 176.600 0.005 0.000 1.050 184 K CA 2.301 58.586 56.287 -0.004 0.000 0.934 184 K CB -0.703 31.782 32.500 -0.024 0.000 0.718 184 K HN 0.305 nan 8.250 nan 0.000 0.443 185 T N 1.392 115.948 114.554 0.003 0.000 2.759 185 T HA -0.134 4.218 4.350 0.004 0.000 0.269 185 T C 1.853 176.563 174.700 0.016 0.000 1.042 185 T CA 1.704 63.808 62.100 0.007 0.000 1.140 185 T CB -0.084 68.786 68.868 0.004 0.000 0.864 185 T HN 0.291 nan 8.240 nan 0.000 0.455 186 M N -0.108 119.506 119.600 0.023 0.000 2.349 186 M HA 0.098 4.580 4.480 0.004 0.000 0.266 186 M C 2.109 178.429 176.300 0.034 0.000 1.076 186 M CA 0.684 56.002 55.300 0.030 0.000 1.126 186 M CB -0.220 32.404 32.600 0.040 0.000 1.392 186 M HN 0.207 nan 8.290 nan 0.000 0.440 187 L N 0.969 122.213 121.223 0.035 0.000 1.976 187 L HA -0.155 4.187 4.340 0.004 0.000 0.209 187 L C 1.996 178.888 176.870 0.037 0.000 1.071 187 L CA 1.893 56.756 54.840 0.039 0.000 0.746 187 L CB -0.733 41.347 42.059 0.035 0.000 0.890 187 L HN 0.218 nan 8.230 nan 0.000 0.432 188 L N -0.853 120.388 121.223 0.031 0.000 2.263 188 L HA -0.261 4.081 4.340 0.004 0.000 0.216 188 L C 2.582 179.473 176.870 0.035 0.000 1.111 188 L CA 1.199 56.059 54.840 0.033 0.000 0.773 188 L CB -0.506 41.570 42.059 0.027 0.000 0.906 188 L HN 0.501 nan 8.230 nan 0.000 0.439 189 Q N -0.753 119.066 119.800 0.031 0.000 2.096 189 Q HA -0.146 4.196 4.340 0.004 0.000 0.197 189 Q C 2.098 178.117 176.000 0.032 0.000 0.964 189 Q CA 0.896 56.716 55.803 0.028 0.000 0.838 189 Q CB -0.035 28.715 28.738 0.021 0.000 0.906 189 Q HN 0.437 nan 8.270 nan 0.000 0.444 190 N N 0.949 119.670 118.700 0.036 0.000 2.120 190 N HA -0.145 4.598 4.740 0.004 0.000 0.188 190 N C 1.708 177.253 175.510 0.058 0.000 1.024 190 N CA 1.135 54.211 53.050 0.043 0.000 0.852 190 N CB -0.001 38.514 38.487 0.045 0.000 1.003 190 N HN 0.228 nan 8.380 nan 0.000 0.424 191 I N 0.847 121.452 120.570 0.058 0.000 2.315 191 I HA -0.167 4.005 4.170 0.004 0.000 0.248 191 I C 2.363 178.523 176.117 0.071 0.000 1.117 191 I CA 0.877 62.217 61.300 0.067 0.000 1.404 191 I CB -0.303 37.732 38.000 0.058 0.000 1.071 191 I HN 0.050 nan 8.210 nan 0.000 0.419 192 A N 0.177 123.033 122.820 0.060 0.000 2.067 192 A HA -0.192 4.130 4.320 0.004 0.000 0.219 192 A C 2.249 179.872 177.584 0.066 0.000 1.158 192 A CA 1.387 53.459 52.037 0.059 0.000 0.661 192 A CB -0.368 18.660 19.000 0.045 0.000 0.801 192 A HN 0.479 nan 8.150 nan 0.000 0.452 193 Q N -1.363 118.477 119.800 0.066 0.000 2.165 193 Q HA 0.001 4.344 4.340 0.004 0.000 0.197 193 Q C 2.357 178.439 176.000 0.138 0.000 0.952 193 Q CA 1.140 56.986 55.803 0.072 0.000 0.848 193 Q CB -0.086 28.672 28.738 0.034 0.000 0.931 193 Q HN 0.543 nan 8.270 nan 0.000 0.470 194 S N 0.637 116.418 115.700 0.135 0.000 2.400 194 S HA -0.140 4.333 4.470 0.004 0.000 0.232 194 S C 1.827 176.539 174.600 0.187 0.000 1.025 194 S CA 0.990 59.285 58.200 0.158 0.000 0.993 194 S CB -0.146 63.130 63.200 0.127 0.000 0.808 194 S HN 0.248 nan 8.310 nan 0.000 0.478 195 I N 0.813 121.494 120.570 0.185 0.000 2.193 195 I HA -0.142 4.031 4.170 0.004 0.000 0.240 195 I C 2.511 178.752 176.117 0.207 0.000 1.084 195 I CA 1.205 62.647 61.300 0.236 0.000 1.365 195 I CB -0.316 37.762 38.000 0.129 0.000 1.064 195 I HN 0.267 nan 8.210 nan 0.000 0.410 196 A N -0.627 122.282 122.820 0.148 0.000 1.970 196 A HA -0.211 4.112 4.320 0.004 0.000 0.216 196 A C 2.237 179.915 177.584 0.157 0.000 1.170 196 A CA 1.094 53.205 52.037 0.122 0.000 0.645 196 A CB -0.701 18.350 19.000 0.085 0.000 0.816 196 A HN 0.475 nan 8.150 nan 0.000 0.447 197 Y N 1.069 121.371 120.300 0.004 0.000 2.153 197 Y HA -0.079 4.474 4.550 0.004 0.000 0.289 197 Y C 2.064 177.921 175.900 -0.073 0.000 1.127 197 Y CA 1.574 59.658 58.100 -0.026 0.000 1.131 197 Y CB -0.747 37.700 38.460 -0.022 0.000 0.995 197 Y HN 0.437 nan 8.280 nan 0.000 0.505 198 N N -1.506 117.120 118.700 -0.124 0.000 2.173 198 N HA -0.092 4.650 4.740 0.004 0.000 0.184 198 N C -0.309 174.903 175.510 -0.497 0.000 1.025 198 N CA 0.794 53.572 53.050 -0.453 0.000 0.852 198 N CB -0.068 38.042 38.487 -0.628 0.000 0.998 198 N HN 0.314 nan 8.380 nan 0.000 0.427 199 H N 0.061 119.124 119.070 -0.010 0.000 2.418 199 H HA 0.194 4.753 4.556 0.004 0.000 0.238 199 H C -2.005 173.325 175.328 0.002 0.000 1.403 199 H CA -1.527 54.515 56.048 -0.010 0.000 1.419 199 H CB 1.269 31.026 29.762 -0.008 0.000 1.463 199 H HN 0.290 nan 8.280 nan 0.000 0.515 200 P HA -0.106 nan 4.420 nan 0.000 0.229 200 P C 1.036 178.356 177.300 0.032 0.000 1.160 200 P CA 0.643 63.773 63.100 0.051 0.000 0.777 200 P CB 0.438 32.155 31.700 0.028 0.000 0.814 201 D N -0.117 120.306 120.400 0.038 0.000 2.178 201 D HA -0.109 4.534 4.640 0.004 0.000 0.202 201 D C 0.407 176.714 176.300 0.011 0.000 0.974 201 D CA 0.283 54.291 54.000 0.015 0.000 0.841 201 D CB -1.332 39.480 40.800 0.020 0.000 0.953 201 D HN 0.083 nan 8.370 nan 0.000 0.478 202 C N 1.668 120.988 119.300 0.032 0.000 2.637 202 C HA 0.257 4.720 4.460 0.004 0.000 0.418 202 C C 0.707 175.705 174.990 0.013 0.000 1.319 202 C CA -0.960 58.068 59.018 0.016 0.000 1.949 202 C CB 0.522 28.270 27.740 0.013 0.000 2.639 202 C HN 0.092 nan 8.230 nan 0.000 0.594 203 V N 5.751 125.669 119.914 0.006 0.000 2.415 203 V HA 0.149 4.271 4.120 0.004 0.000 0.267 203 V C 0.082 176.192 176.094 0.027 0.000 1.042 203 V CA -0.077 62.231 62.300 0.013 0.000 1.000 203 V CB 0.338 32.174 31.823 0.022 0.000 1.015 203 V HN 0.620 nan 8.190 nan 0.000 0.478 204 L N 7.384 128.628 121.223 0.034 0.000 2.272 204 L HA 0.641 4.983 4.340 0.004 0.000 0.289 204 L C -0.232 176.671 176.870 0.056 0.000 1.032 204 L CA 0.090 54.956 54.840 0.044 0.000 0.810 204 L CB 1.182 43.269 42.059 0.046 0.000 1.205 204 L HN 0.635 nan 8.230 nan 0.000 0.422 205 M N 5.753 125.393 119.600 0.066 0.000 2.142 205 M HA 0.428 4.911 4.480 0.004 0.000 0.299 205 M C -1.125 175.229 176.300 0.091 0.000 0.960 205 M CA -0.664 54.687 55.300 0.085 0.000 0.920 205 M CB 1.949 34.612 32.600 0.105 0.000 1.541 205 M HN 0.199 nan 8.290 nan 0.000 0.429 206 V N 4.197 124.159 119.914 0.080 0.000 2.439 206 V HA 0.483 4.606 4.120 0.004 0.000 0.282 206 V C -0.682 175.465 176.094 0.089 0.000 1.039 206 V CA -0.711 61.636 62.300 0.079 0.000 0.913 206 V CB 1.776 33.633 31.823 0.057 0.000 0.983 206 V HN 0.658 nan 8.190 nan 0.000 0.460 207 L N 7.018 128.301 121.223 0.101 0.000 2.372 207 L HA 0.617 4.959 4.340 0.004 0.000 0.273 207 L C -0.879 176.031 176.870 0.066 0.000 0.989 207 L CA 0.034 54.938 54.840 0.105 0.000 0.841 207 L CB 1.269 43.429 42.059 0.170 0.000 1.225 207 L HN 0.542 nan 8.230 nan 0.000 0.414 208 L N 6.116 127.370 121.223 0.052 0.000 2.296 208 L HA 0.588 4.931 4.340 0.004 0.000 0.286 208 L C -0.667 176.233 176.870 0.050 0.000 1.023 208 L CA -0.457 54.406 54.840 0.039 0.000 0.812 208 L CB 1.644 43.725 42.059 0.037 0.000 1.223 208 L HN 0.503 nan 8.230 nan 0.000 0.421 209 I N 3.059 123.657 120.570 0.046 0.000 2.418 209 I HA 0.340 4.513 4.170 0.004 0.000 0.287 209 I C -0.142 176.036 176.117 0.102 0.000 1.008 209 I CA 0.054 61.418 61.300 0.106 0.000 1.104 209 I CB 1.556 39.590 38.000 0.057 0.000 1.264 209 I HN 0.605 nan 8.210 nan 0.000 0.438 210 D N 2.452 122.987 120.400 0.223 0.000 3.077 210 D HA -0.166 4.476 4.640 0.004 0.000 0.212 210 D C 0.274 176.659 176.300 0.143 0.000 1.125 210 D CA 0.939 55.062 54.000 0.205 0.000 0.970 210 D CB -0.395 40.439 40.800 0.057 0.000 1.110 210 D HN 0.425 nan 8.370 nan 0.000 0.419 211 E N 0.428 120.695 120.200 0.112 0.000 2.373 211 E HA 0.304 4.657 4.350 0.004 0.000 0.263 211 E C 0.516 177.195 176.600 0.132 0.000 1.073 211 E CA -0.141 56.306 56.400 0.078 0.000 0.894 211 E CB 0.607 30.336 29.700 0.049 0.000 1.008 211 E HN 0.125 nan 8.360 nan 0.000 0.420 212 R N 3.481 124.038 120.500 0.096 0.000 2.594 212 R HA 0.090 4.433 4.340 0.004 0.000 0.272 212 R C -1.534 174.839 176.300 0.121 0.000 1.074 212 R CA -1.368 54.822 56.100 0.150 0.000 1.105 212 R CB 0.261 30.593 30.300 0.052 0.000 1.008 212 R HN 0.388 nan 8.270 nan 0.000 0.472 213 P HA -0.252 nan 4.420 nan 0.000 0.216 213 P C 0.649 177.978 177.300 0.048 0.000 1.150 213 P CA 1.357 64.502 63.100 0.074 0.000 0.843 213 P CB 0.137 31.877 31.700 0.065 0.000 0.787 214 E N 0.613 120.843 120.200 0.050 0.000 2.085 214 E HA -0.228 4.125 4.350 0.004 0.000 0.194 214 E C 1.642 178.257 176.600 0.024 0.000 0.994 214 E CA 1.348 57.766 56.400 0.031 0.000 0.801 214 E CB -1.200 28.517 29.700 0.027 0.000 0.743 214 E HN 0.408 nan 8.360 nan 0.000 0.453 215 E N 1.108 121.325 120.200 0.027 0.000 2.110 215 E HA -0.101 4.252 4.350 0.004 0.000 0.193 215 E C 2.470 179.082 176.600 0.021 0.000 0.988 215 E CA 1.264 57.676 56.400 0.021 0.000 0.804 215 E CB -0.171 29.541 29.700 0.020 0.000 0.745 215 E HN 0.150 nan 8.360 nan 0.000 0.458 216 V N 1.932 121.862 119.914 0.027 0.000 2.244 216 V HA -0.244 3.878 4.120 0.004 0.000 0.244 216 V C 2.785 178.886 176.094 0.011 0.000 1.042 216 V CA 2.366 64.678 62.300 0.020 0.000 1.006 216 V CB -1.192 30.643 31.823 0.020 0.000 0.641 216 V HN 0.440 nan 8.190 nan 0.000 0.446 217 T N -1.994 112.566 114.554 0.010 0.000 2.929 217 T HA -0.232 4.121 4.350 0.004 0.000 0.271 217 T C 1.668 176.370 174.700 0.004 0.000 1.085 217 T CA 1.717 63.820 62.100 0.004 0.000 1.125 217 T CB -0.256 68.614 68.868 0.004 0.000 0.874 217 T HN 0.578 nan 8.240 nan 0.000 0.494 218 E N 0.126 120.330 120.200 0.007 0.000 2.086 218 E HA 0.007 4.360 4.350 0.004 0.000 0.190 218 E C 2.075 178.678 176.600 0.005 0.000 0.975 218 E CA 0.685 57.088 56.400 0.005 0.000 0.813 218 E CB -0.135 29.569 29.700 0.006 0.000 0.768 218 E HN 0.431 nan 8.360 nan 0.000 0.457 219 M N 0.988 120.593 119.600 0.009 0.000 2.117 219 M HA -0.211 4.272 4.480 0.004 0.000 0.262 219 M C 2.012 178.317 176.300 0.008 0.000 1.065 219 M CA 1.677 56.983 55.300 0.011 0.000 1.114 219 M CB -0.050 32.559 32.600 0.016 0.000 1.361 219 M HN -0.016 nan 8.290 nan 0.000 0.408 220 Q N -0.601 119.202 119.800 0.005 0.000 2.112 220 Q HA -0.210 4.133 4.340 0.004 0.000 0.206 220 Q C 2.219 178.218 176.000 -0.002 0.000 0.987 220 Q CA 2.033 57.836 55.803 0.000 0.000 0.858 220 Q CB -0.093 28.642 28.738 -0.005 0.000 0.905 220 Q HN 0.507 nan 8.270 nan 0.000 0.420 221 R N -0.447 120.052 120.500 -0.002 0.000 2.090 221 R HA -0.040 4.303 4.340 0.004 0.000 0.228 221 R C 1.972 178.267 176.300 -0.008 0.000 1.110 221 R CA 0.940 57.037 56.100 -0.006 0.000 0.973 221 R CB 0.010 30.307 30.300 -0.006 0.000 0.869 221 R HN 0.269 nan 8.270 nan 0.000 0.440 222 L N 0.194 121.414 121.223 -0.005 0.000 2.509 222 L HA 0.102 4.445 4.340 0.004 0.000 0.222 222 L C 0.219 177.086 176.870 -0.005 0.000 1.123 222 L CA 0.076 54.910 54.840 -0.009 0.000 0.856 222 L CB 0.451 42.506 42.059 -0.006 0.000 0.985 222 L HN -0.145 nan 8.230 nan 0.000 0.456 223 V N 1.592 121.507 119.914 0.002 0.000 2.370 223 V HA 0.195 4.318 4.120 0.004 0.000 0.283 223 V C 0.069 176.169 176.094 0.011 0.000 1.023 223 V CA -0.842 61.465 62.300 0.011 0.000 0.857 223 V CB 1.439 33.274 31.823 0.020 0.000 0.985 223 V HN 0.127 nan 8.190 nan 0.000 0.443 224 K N 4.750 125.158 120.400 0.014 0.000 2.183 224 K HA 0.622 4.945 4.320 0.004 0.000 0.272 224 K C 0.348 176.962 176.600 0.022 0.000 1.113 224 K CA 0.065 56.360 56.287 0.014 0.000 0.949 224 K CB 0.956 33.465 32.500 0.015 0.000 1.365 224 K HN 0.950 nan 8.250 nan 0.000 0.420 225 G N 1.384 110.196 108.800 0.020 0.000 2.337 225 G HA2 -0.057 3.906 3.960 0.004 0.000 0.298 225 G HA3 -0.057 3.906 3.960 0.004 0.000 0.298 225 G C -1.589 173.329 174.900 0.030 0.000 1.335 225 G CA -0.992 44.125 45.100 0.027 0.000 0.875 225 G HN 0.390 nan 8.290 nan 0.000 0.579 226 E N -0.503 119.723 120.200 0.043 0.000 2.299 226 E HA 0.391 4.744 4.350 0.004 0.000 0.272 226 E C -0.284 176.341 176.600 0.042 0.000 1.043 226 E CA -0.124 56.304 56.400 0.045 0.000 0.895 226 E CB 1.073 30.821 29.700 0.080 0.000 1.011 226 E HN 0.290 nan 8.360 nan 0.000 0.432 227 V N 5.763 125.689 119.914 0.019 0.000 2.334 227 V HA 0.224 4.347 4.120 0.004 0.000 0.281 227 V C -0.114 175.980 176.094 0.000 0.000 1.016 227 V CA -0.642 61.670 62.300 0.019 0.000 0.832 227 V CB 1.351 33.181 31.823 0.011 0.000 0.999 227 V HN 0.377 nan 8.190 nan 0.000 0.439 228 V N 3.840 123.769 119.914 0.026 0.000 2.581 228 V HA 0.983 5.106 4.120 0.004 0.000 0.303 228 V C 0.270 176.381 176.094 0.029 0.000 1.041 228 V CA -0.294 62.014 62.300 0.013 0.000 0.907 228 V CB 1.677 33.556 31.823 0.093 0.000 0.994 228 V HN 1.009 nan 8.190 nan 0.000 0.442 229 A N 2.550 125.373 122.820 0.005 0.000 2.593 229 A HA 0.903 5.226 4.320 0.004 0.000 0.290 229 A C -0.806 176.766 177.584 -0.020 0.000 1.126 229 A CA -0.580 51.463 52.037 0.010 0.000 0.695 229 A CB 2.149 21.155 19.000 0.010 0.000 1.290 229 A HN 0.790 nan 8.150 nan 0.000 0.414 230 S N 0.268 115.952 115.700 -0.026 0.000 2.733 230 S HA 0.618 5.091 4.470 0.004 0.000 0.294 230 S C -0.169 174.394 174.600 -0.061 0.000 1.149 230 S CA 0.196 58.316 58.200 -0.134 0.000 1.034 230 S CB 0.583 63.630 63.200 -0.254 0.000 1.015 230 S HN 1.535 nan 8.310 nan 0.000 0.486 231 T N 2.291 116.797 114.554 -0.081 0.000 2.882 231 T HA 0.324 4.676 4.350 0.004 0.000 0.287 231 T C 1.402 176.134 174.700 0.053 0.000 1.014 231 T CA -0.574 61.538 62.100 0.020 0.000 1.049 231 T CB 0.251 69.089 68.868 -0.050 0.000 1.001 231 T HN 0.719 nan 8.240 nan 0.000 0.525 232 F N 0.739 120.736 119.950 0.079 0.000 2.373 232 F HA -0.068 4.461 4.527 0.003 0.000 0.300 232 F C 1.499 177.353 175.800 0.091 0.000 1.080 232 F CA 0.957 59.024 58.000 0.111 0.000 1.417 232 F CB -0.882 38.148 39.000 0.051 0.000 1.070 232 F HN 0.535 nan 8.300 nan 0.000 0.546 233 D N 0.376 120.363 120.400 -0.688 0.000 2.269 233 D HA -0.103 4.540 4.640 0.004 0.000 0.208 233 D C 0.253 176.424 176.300 -0.215 0.000 0.963 233 D CA 0.423 54.096 54.000 -0.545 0.000 0.864 233 D CB -0.526 39.926 40.800 -0.580 0.000 0.936 233 D HN 0.544 nan 8.370 nan 0.000 0.505 234 E N 1.870 121.972 120.200 -0.164 0.000 2.343 234 E HA 0.288 4.641 4.350 0.004 0.000 0.269 234 E C -2.364 174.222 176.600 -0.023 0.000 1.047 234 E CA -1.998 54.310 56.400 -0.153 0.000 0.874 234 E CB 0.672 30.191 29.700 -0.302 0.000 1.033 234 E HN 0.014 nan 8.360 nan 0.000 0.409 235 P HA -0.050 nan 4.420 nan 0.000 0.269 235 P C 0.141 177.555 177.300 0.189 0.000 1.215 235 P CA 0.146 63.286 63.100 0.068 0.000 0.780 235 P CB 0.634 32.346 31.700 0.019 0.000 0.898 236 A N 2.434 125.367 122.820 0.189 0.000 1.986 236 A HA -0.226 4.097 4.320 0.004 0.000 0.220 236 A C 2.169 179.805 177.584 0.086 0.000 1.171 236 A CA 2.413 54.547 52.037 0.162 0.000 0.640 236 A CB -1.737 17.272 19.000 0.015 0.000 0.811 236 A HN 0.637 nan 8.150 nan 0.000 0.451 237 S N -0.265 115.461 115.700 0.043 0.000 2.402 237 S HA -0.198 4.275 4.470 0.004 0.000 0.229 237 S C 1.958 176.552 174.600 -0.009 0.000 1.021 237 S CA 1.386 59.590 58.200 0.007 0.000 0.974 237 S CB -0.330 62.879 63.200 0.014 0.000 0.800 237 S HN 0.574 nan 8.310 nan 0.000 0.484 238 R N 1.030 121.518 120.500 -0.020 0.000 2.090 238 R HA -0.004 4.338 4.340 0.004 0.000 0.228 238 R C 2.289 178.521 176.300 -0.114 0.000 1.110 238 R CA 1.636 57.690 56.100 -0.077 0.000 0.973 238 R CB -0.924 29.299 30.300 -0.129 0.000 0.869 238 R HN 0.593 nan 8.270 nan 0.000 0.440 239 H N -0.408 118.616 119.070 -0.077 0.000 2.290 239 H HA -0.119 4.440 4.556 0.004 0.000 0.298 239 H C 2.049 177.280 175.328 -0.162 0.000 1.087 239 H CA 2.061 58.045 56.048 -0.107 0.000 1.291 239 H CB -0.280 29.405 29.762 -0.130 0.000 1.369 239 H HN 0.081 nan 8.280 nan 0.000 0.492 240 V N 1.308 121.159 119.914 -0.105 0.000 2.255 240 V HA -0.290 3.833 4.120 0.004 0.000 0.247 240 V C 2.735 178.785 176.094 -0.073 0.000 1.051 240 V CA 2.131 64.263 62.300 -0.278 0.000 1.018 240 V CB -0.646 30.981 31.823 -0.327 0.000 0.641 240 V HN 0.446 nan 8.190 nan 0.000 0.445 241 Q N -0.160 119.626 119.800 -0.022 0.000 2.030 241 Q HA -0.215 4.128 4.340 0.004 0.000 0.204 241 Q C 2.292 178.326 176.000 0.058 0.000 0.986 241 Q CA 2.698 58.515 55.803 0.024 0.000 0.843 241 Q CB -0.218 28.530 28.738 0.017 0.000 0.904 241 Q HN 0.507 nan 8.270 nan 0.000 0.420 242 V N 1.442 121.391 119.914 0.057 0.000 2.231 242 V HA -0.340 3.782 4.120 0.004 0.000 0.248 242 V C 2.510 178.697 176.094 0.155 0.000 1.054 242 V CA 2.178 64.549 62.300 0.120 0.000 1.015 242 V CB -1.323 30.539 31.823 0.066 0.000 0.638 242 V HN 0.566 nan 8.190 nan 0.000 0.444 243 A N -1.193 121.700 122.820 0.122 0.000 2.019 243 A HA -0.242 4.081 4.320 0.004 0.000 0.219 243 A C 2.202 180.011 177.584 0.374 0.000 1.164 243 A CA 1.969 54.138 52.037 0.220 0.000 0.644 243 A CB -0.420 18.602 19.000 0.036 0.000 0.805 243 A HN 0.659 nan 8.150 nan 0.000 0.449 244 E N -1.446 118.899 120.200 0.242 0.000 2.250 244 E HA -0.011 4.341 4.350 0.004 0.000 0.192 244 E C 1.840 178.503 176.600 0.105 0.000 0.986 244 E CA 0.182 56.718 56.400 0.227 0.000 0.849 244 E CB -0.059 29.768 29.700 0.212 0.000 0.797 244 E HN 0.411 nan 8.360 nan 0.000 0.482 245 M N 0.432 120.055 119.600 0.038 0.000 2.086 245 M HA -0.145 4.337 4.480 0.004 0.000 0.261 245 M C 2.345 178.586 176.300 -0.098 0.000 1.067 245 M CA 1.187 56.409 55.300 -0.130 0.000 1.116 245 M CB -0.778 31.620 32.600 -0.338 0.000 1.348 245 M HN 0.042 nan 8.290 nan 0.000 0.407 246 V N 0.151 120.100 119.914 0.059 0.000 2.287 246 V HA -0.267 3.856 4.120 0.004 0.000 0.248 246 V C 2.386 178.506 176.094 0.044 0.000 1.053 246 V CA 1.768 64.140 62.300 0.121 0.000 1.027 246 V CB -0.676 31.296 31.823 0.249 0.000 0.646 246 V HN 0.346 nan 8.190 nan 0.000 0.447 247 I N -0.393 120.194 120.570 0.030 0.000 2.252 247 I HA -0.159 4.014 4.170 0.004 0.000 0.245 247 I C 2.502 178.566 176.117 -0.089 0.000 1.102 247 I CA 1.580 62.788 61.300 -0.153 0.000 1.385 247 I CB -0.227 37.586 38.000 -0.311 0.000 1.064 247 I HN 0.255 nan 8.210 nan 0.000 0.414 248 E N 0.499 120.684 120.200 -0.026 0.000 2.072 248 E HA -0.273 4.079 4.350 0.004 0.000 0.191 248 E C 2.123 178.705 176.600 -0.031 0.000 0.985 248 E CA 0.987 57.380 56.400 -0.012 0.000 0.801 248 E CB -0.395 29.314 29.700 0.016 0.000 0.750 248 E HN 0.479 nan 8.360 nan 0.000 0.452 249 K N 0.865 121.235 120.400 -0.049 0.000 2.059 249 K HA -0.227 4.096 4.320 0.004 0.000 0.212 249 K C 2.061 178.655 176.600 -0.009 0.000 1.050 249 K CA 1.724 57.989 56.287 -0.036 0.000 0.927 249 K CB -0.129 32.351 32.500 -0.033 0.000 0.714 249 K HN 0.082 nan 8.250 nan 0.000 0.447 250 A N 1.346 124.151 122.820 -0.025 0.000 1.858 250 A HA -0.202 4.121 4.320 0.004 0.000 0.216 250 A C 1.920 179.474 177.584 -0.049 0.000 1.190 250 A CA 1.918 53.934 52.037 -0.034 0.000 0.617 250 A CB -0.490 18.465 19.000 -0.074 0.000 0.827 250 A HN 0.347 nan 8.150 nan 0.000 0.443 251 K N -0.791 119.556 120.400 -0.090 0.000 2.020 251 K HA -0.210 4.113 4.320 0.004 0.000 0.212 251 K C 2.225 178.797 176.600 -0.046 0.000 1.050 251 K CA 1.534 57.747 56.287 -0.122 0.000 0.929 251 K CB -0.328 32.060 32.500 -0.186 0.000 0.714 251 K HN 0.241 nan 8.250 nan 0.000 0.443 252 R N 1.075 121.576 120.500 0.001 0.000 2.113 252 R HA -0.134 4.208 4.340 0.004 0.000 0.244 252 R C 2.406 178.793 176.300 0.144 0.000 1.142 252 R CA 1.363 57.503 56.100 0.067 0.000 0.953 252 R CB -1.180 29.142 30.300 0.037 0.000 0.860 252 R HN 0.304 nan 8.270 nan 0.000 0.438 253 L N 0.285 121.562 121.223 0.089 0.000 2.093 253 L HA -0.110 4.233 4.340 0.004 0.000 0.208 253 L C 2.341 179.284 176.870 0.120 0.000 1.085 253 L CA 0.771 55.683 54.840 0.120 0.000 0.755 253 L CB -0.315 41.800 42.059 0.094 0.000 0.904 253 L HN -0.048 nan 8.230 nan 0.000 0.435 254 V N -0.289 119.652 119.914 0.045 0.000 2.809 254 V HA -0.187 3.935 4.120 0.004 0.000 0.256 254 V C 2.136 178.232 176.094 0.002 0.000 1.080 254 V CA 1.276 63.580 62.300 0.007 0.000 1.102 254 V CB -0.528 31.264 31.823 -0.052 0.000 0.705 254 V HN 0.489 nan 8.190 nan 0.000 0.475 255 E N -0.681 119.527 120.200 0.013 0.000 2.347 255 E HA -0.126 4.227 4.350 0.004 0.000 0.196 255 E C 1.261 177.775 176.600 -0.145 0.000 1.008 255 E CA 0.699 57.060 56.400 -0.066 0.000 0.852 255 E CB -0.110 29.546 29.700 -0.075 0.000 0.783 255 E HN 0.732 nan 8.360 nan 0.000 0.505 256 H N 0.691 119.763 119.070 0.003 0.000 2.505 256 H HA 0.158 4.717 4.556 0.004 0.000 0.289 256 H C -0.081 175.256 175.328 0.015 0.000 1.052 256 H CA 0.070 56.130 56.048 0.019 0.000 1.156 256 H CB 0.383 30.172 29.762 0.045 0.000 1.507 256 H HN 0.034 nan 8.280 nan 0.000 0.548 257 K N 0.686 121.127 120.400 0.069 0.000 3.192 257 K HA -0.133 4.190 4.320 0.004 0.000 0.278 257 K C -0.395 176.229 176.600 0.040 0.000 1.164 257 K CA 0.471 56.779 56.287 0.034 0.000 0.816 257 K CB -1.485 31.028 32.500 0.021 0.000 1.256 257 K HN 0.308 nan 8.250 nan 0.000 0.497 258 K N 1.654 122.086 120.400 0.054 0.000 2.118 258 K HA 0.253 4.575 4.320 0.004 0.000 0.267 258 K C 0.032 176.637 176.600 0.009 0.000 0.991 258 K CA -0.594 55.714 56.287 0.034 0.000 0.916 258 K CB 1.036 33.567 32.500 0.051 0.000 1.041 258 K HN 0.013 nan 8.250 nan 0.000 0.455 259 D N 1.993 122.392 120.400 -0.003 0.000 2.295 259 D HA 0.189 4.832 4.640 0.004 0.000 0.248 259 D C -0.297 175.995 176.300 -0.014 0.000 1.154 259 D CA -0.263 53.726 54.000 -0.018 0.000 0.857 259 D CB 1.387 42.170 40.800 -0.028 0.000 1.117 259 D HN 0.009 nan 8.370 nan 0.000 0.468 260 V N 3.439 123.341 119.914 -0.019 0.000 2.555 260 V HA 0.436 4.558 4.120 0.004 0.000 0.302 260 V C 0.345 176.429 176.094 -0.017 0.000 1.038 260 V CA -0.814 61.480 62.300 -0.010 0.000 0.887 260 V CB 1.849 33.667 31.823 -0.008 0.000 0.991 260 V HN 0.359 nan 8.190 nan 0.000 0.434 261 I N 5.209 125.778 120.570 -0.001 0.000 2.362 261 I HA 0.474 4.647 4.170 0.004 0.000 0.289 261 I C -0.525 175.613 176.117 0.035 0.000 0.994 261 I CA -0.230 61.074 61.300 0.006 0.000 1.158 261 I CB 1.689 39.691 38.000 0.002 0.000 1.315 261 I HN 0.444 nan 8.210 nan 0.000 0.451 262 I N 6.822 127.421 120.570 0.048 0.000 2.392 262 I HA 0.330 4.503 4.170 0.004 0.000 0.295 262 I C -0.531 175.657 176.117 0.119 0.000 0.985 262 I CA -0.371 60.988 61.300 0.097 0.000 1.221 262 I CB 1.185 39.258 38.000 0.122 0.000 1.366 262 I HN 0.327 nan 8.210 nan 0.000 0.467 263 L N 7.488 128.782 121.223 0.119 0.000 2.324 263 L HA 0.426 4.769 4.340 0.004 0.000 0.274 263 L C -0.993 175.944 176.870 0.112 0.000 1.012 263 L CA -0.696 54.208 54.840 0.107 0.000 0.859 263 L CB 1.465 43.570 42.059 0.077 0.000 1.224 263 L HN 0.397 nan 8.230 nan 0.000 0.429 264 L N 2.241 123.538 121.223 0.123 0.000 2.296 264 L HA 0.313 4.656 4.340 0.004 0.000 0.286 264 L C 0.744 177.620 176.870 0.010 0.000 1.023 264 L CA 0.199 55.088 54.840 0.081 0.000 0.812 264 L CB 1.539 43.661 42.059 0.104 0.000 1.223 264 L HN 0.484 nan 8.230 nan 0.000 0.421 265 D N 1.987 122.382 120.400 -0.009 0.000 2.084 265 D HA -0.084 4.559 4.640 0.004 0.000 0.194 265 D C 0.031 176.288 176.300 -0.072 0.000 0.990 265 D CA 1.650 55.633 54.000 -0.028 0.000 0.826 265 D CB 0.325 41.115 40.800 -0.017 0.000 0.971 265 D HN 0.561 nan 8.370 nan 0.000 0.453 266 S N -1.064 114.573 115.700 -0.105 0.000 2.677 266 S HA 0.279 4.752 4.470 0.004 0.000 0.283 266 S C 0.462 174.920 174.600 -0.237 0.000 1.159 266 S CA -0.904 57.199 58.200 -0.162 0.000 1.001 266 S CB 1.325 64.442 63.200 -0.138 0.000 1.032 266 S HN 0.150 nan 8.310 nan 0.000 0.487 267 I N 3.960 124.325 120.570 -0.342 0.000 2.361 267 I HA -0.102 4.070 4.170 0.004 0.000 0.251 267 I C 2.170 178.054 176.117 -0.389 0.000 1.133 267 I CA 2.182 63.184 61.300 -0.497 0.000 1.413 267 I CB -0.819 36.647 38.000 -0.889 0.000 1.073 267 I HN 0.906 nan 8.210 nan 0.000 0.424 268 T N 0.764 115.139 114.554 -0.299 0.000 2.607 268 T HA -0.229 4.123 4.350 0.004 0.000 0.267 268 T C 2.094 176.714 174.700 -0.134 0.000 1.049 268 T CA 1.455 63.450 62.100 -0.174 0.000 1.162 268 T CB -0.459 68.329 68.868 -0.134 0.000 0.863 268 T HN 0.257 nan 8.240 nan 0.000 0.424 269 R N 0.646 121.059 120.500 -0.145 0.000 2.115 269 R HA 0.143 4.486 4.340 0.004 0.000 0.230 269 R C 2.396 178.592 176.300 -0.172 0.000 1.111 269 R CA 0.529 56.541 56.100 -0.148 0.000 0.976 269 R CB -1.125 29.093 30.300 -0.138 0.000 0.870 269 R HN 0.318 nan 8.270 nan 0.000 0.445 270 L N 0.737 121.857 121.223 -0.172 0.000 2.093 270 L HA -0.020 4.322 4.340 0.004 0.000 0.208 270 L C 2.075 178.940 176.870 -0.008 0.000 1.085 270 L CA 1.796 56.540 54.840 -0.160 0.000 0.755 270 L CB -0.666 41.248 42.059 -0.241 0.000 0.904 270 L HN 0.103 nan 8.230 nan 0.000 0.435 271 A N -0.673 122.159 122.820 0.021 0.000 1.929 271 A HA -0.107 4.215 4.320 0.004 0.000 0.216 271 A C 2.215 179.853 177.584 0.090 0.000 1.176 271 A CA 0.861 52.983 52.037 0.141 0.000 0.628 271 A CB -0.387 18.695 19.000 0.137 0.000 0.816 271 A HN 0.403 nan 8.150 nan 0.000 0.444 272 R N 0.321 120.820 120.500 -0.002 0.000 2.096 272 R HA -0.148 4.195 4.340 0.004 0.000 0.240 272 R C 2.332 178.603 176.300 -0.048 0.000 1.139 272 R CA 1.588 57.670 56.100 -0.029 0.000 0.952 272 R CB -1.467 28.787 30.300 -0.077 0.000 0.854 272 R HN 0.499 nan 8.270 nan 0.000 0.436 273 A N 0.661 123.408 122.820 -0.121 0.000 1.877 273 A HA -0.178 4.144 4.320 0.004 0.000 0.216 273 A C 2.078 179.606 177.584 -0.095 0.000 1.186 273 A CA 1.248 53.181 52.037 -0.174 0.000 0.620 273 A CB -0.738 18.095 19.000 -0.279 0.000 0.822 273 A HN 0.284 nan 8.150 nan 0.000 0.443 274 Y N 0.135 120.433 120.300 -0.004 0.000 2.242 274 Y HA -0.175 4.377 4.550 0.004 0.000 0.291 274 Y C 2.443 178.363 175.900 0.034 0.000 1.137 274 Y CA 1.459 59.576 58.100 0.029 0.000 1.181 274 Y CB -0.606 37.880 38.460 0.043 0.000 0.989 274 Y HN 0.536 nan 8.280 nan 0.000 0.527 275 N N -0.265 118.547 118.700 0.186 0.000 2.104 275 N HA -0.192 4.551 4.740 0.004 0.000 0.190 275 N C 1.833 177.395 175.510 0.085 0.000 1.024 275 N CA 2.301 55.422 53.050 0.119 0.000 0.853 275 N CB -0.460 38.077 38.487 0.083 0.000 1.008 275 N HN 0.381 nan 8.380 nan 0.000 0.424 276 T N -2.773 111.817 114.554 0.060 0.000 3.043 276 T HA 0.084 4.437 4.350 0.004 0.000 0.263 276 T C 1.844 176.575 174.700 0.050 0.000 1.094 276 T CA 0.843 62.969 62.100 0.043 0.000 1.127 276 T CB -0.442 68.439 68.868 0.022 0.000 0.905 276 T HN -0.032 nan 8.240 nan 0.000 0.490 277 V N 1.550 121.503 119.914 0.064 0.000 2.283 277 V HA 0.072 4.195 4.120 0.004 0.000 0.243 277 V C 1.621 177.769 176.094 0.090 0.000 1.039 277 V CA 0.532 62.874 62.300 0.070 0.000 1.016 277 V CB -0.525 31.337 31.823 0.066 0.000 0.650 277 V HN 0.383 nan 8.190 nan 0.000 0.449 278 V N 3.752 123.741 119.914 0.125 0.000 2.584 278 V HA 0.042 4.164 4.120 0.004 0.000 0.303 278 V C -1.411 174.727 176.094 0.074 0.000 1.035 278 V CA -0.772 61.595 62.300 0.111 0.000 1.172 278 V CB -0.105 31.795 31.823 0.127 0.000 0.896 278 V HN 0.462 nan 8.190 nan 0.000 0.486 279 P HA 0.432 nan 4.420 nan 0.000 0.276 279 P C 0.038 177.360 177.300 0.037 0.000 1.252 279 P CA 0.142 63.268 63.100 0.044 0.000 0.802 279 P CB 0.684 32.407 31.700 0.038 0.000 1.035 285 L N -0.182 121.048 121.223 0.011 0.000 2.354 285 L HA 0.877 5.220 4.340 0.004 0.000 0.269 285 L C 0.772 177.650 176.870 0.014 0.000 1.005 285 L CA -0.423 54.426 54.840 0.015 0.000 0.819 285 L CB 2.028 44.097 42.059 0.017 0.000 1.311 285 L HN 0.275 nan 8.230 nan 0.000 0.423 286 T N -2.268 112.296 114.554 0.017 0.000 3.269 286 T HA 0.541 4.894 4.350 0.004 0.000 0.269 286 T C 0.680 175.391 174.700 0.019 0.000 0.993 286 T CA -0.024 62.086 62.100 0.016 0.000 0.909 286 T CB 0.059 68.937 68.868 0.016 0.000 1.115 286 T HN 1.187 nan 8.240 nan 0.000 0.543 287 G N -0.406 108.405 108.800 0.019 0.000 2.797 287 G HA2 0.380 4.342 3.960 0.004 0.000 0.192 287 G HA3 0.380 4.342 3.960 0.004 0.000 0.192 287 G C 0.680 175.593 174.900 0.021 0.000 1.101 287 G CA -0.081 45.031 45.100 0.019 0.000 0.930 287 G HN 1.488 nan 8.290 nan 0.000 0.512 288 G N -2.164 106.648 108.800 0.021 0.000 2.491 288 G HA2 0.141 4.103 3.960 0.004 0.000 0.203 288 G HA3 0.141 4.103 3.960 0.004 0.000 0.203 288 G C 0.724 175.640 174.900 0.027 0.000 1.052 288 G CA 0.945 46.058 45.100 0.022 0.000 0.675 288 G HN 2.102 nan 8.290 nan 0.000 0.504 289 V N 2.223 122.156 119.914 0.032 0.000 2.513 289 V HA 0.654 4.777 4.120 0.004 0.000 0.299 289 V C -0.491 175.624 176.094 0.035 0.000 1.035 289 V CA 0.040 62.363 62.300 0.040 0.000 0.889 289 V CB 1.607 33.461 31.823 0.052 0.000 0.988 289 V HN 0.555 nan 8.190 nan 0.000 0.440 290 D N 5.447 125.870 120.400 0.037 0.000 2.348 290 D HA 0.422 5.064 4.640 0.004 0.000 0.253 290 D C 1.072 177.389 176.300 0.029 0.000 1.161 290 D CA 0.485 54.503 54.000 0.030 0.000 0.876 290 D CB 1.908 42.726 40.800 0.031 0.000 1.160 290 D HN 0.747 nan 8.370 nan 0.000 0.459 291 A N 4.564 127.394 122.820 0.017 0.000 2.032 291 A HA -0.271 4.052 4.320 0.004 0.000 0.221 291 A C 2.041 179.629 177.584 0.006 0.000 1.165 291 A CA 1.298 53.340 52.037 0.008 0.000 0.645 291 A CB -0.662 18.337 19.000 -0.002 0.000 0.807 291 A HN 0.768 nan 8.150 nan 0.000 0.453 292 N N 0.226 118.931 118.700 0.008 0.000 2.331 292 N HA -0.028 4.714 4.740 0.004 0.000 0.180 292 N C 1.723 177.256 175.510 0.039 0.000 1.019 292 N CA 1.201 54.254 53.050 0.005 0.000 0.881 292 N CB -0.215 38.269 38.487 -0.005 0.000 0.972 292 N HN 0.395 nan 8.380 nan 0.000 0.435 293 A N 0.732 123.582 122.820 0.052 0.000 1.968 293 A HA 0.033 4.355 4.320 0.004 0.000 0.217 293 A C 2.196 179.824 177.584 0.073 0.000 1.169 293 A CA 0.453 52.535 52.037 0.076 0.000 0.638 293 A CB -0.497 18.555 19.000 0.087 0.000 0.812 293 A HN 0.296 nan 8.150 nan 0.000 0.446 294 L N -0.611 120.651 121.223 0.065 0.000 2.549 294 L HA -0.179 4.164 4.340 0.004 0.000 0.230 294 L C 2.337 179.217 176.870 0.017 0.000 1.162 294 L CA 1.023 55.897 54.840 0.057 0.000 0.834 294 L CB -0.707 41.359 42.059 0.012 0.000 0.947 294 L HN 0.615 nan 8.230 nan 0.000 0.452 295 H N 0.655 119.680 119.070 -0.076 0.000 2.290 295 H HA -0.159 4.400 4.556 0.004 0.000 0.298 295 H C 2.226 177.487 175.328 -0.111 0.000 1.087 295 H CA 1.543 57.540 56.048 -0.085 0.000 1.291 295 H CB 0.304 30.027 29.762 -0.065 0.000 1.369 295 H HN 0.220 nan 8.280 nan 0.000 0.492 296 R N -0.103 120.170 120.500 -0.379 0.000 2.083 296 R HA -0.093 4.250 4.340 0.004 0.000 0.237 296 R C -0.419 175.552 176.300 -0.549 0.000 1.137 296 R CA 1.384 57.092 56.100 -0.653 0.000 0.951 296 R CB -1.725 27.942 30.300 -1.054 0.000 0.851 296 R HN 0.465 nan 8.270 nan 0.000 0.434 297 P HA -0.139 nan 4.420 nan 0.000 0.216 297 P C 1.066 178.593 177.300 0.378 0.000 1.150 297 P CA 1.455 64.621 63.100 0.111 0.000 0.843 297 P CB -0.086 31.805 31.700 0.319 0.000 0.787 298 K N -0.820 119.714 120.400 0.223 0.000 2.057 298 K HA -0.080 4.243 4.320 0.004 0.000 0.206 298 K C 2.326 179.034 176.600 0.179 0.000 1.050 298 K CA 0.847 57.247 56.287 0.188 0.000 0.935 298 K CB -0.242 32.188 32.500 -0.116 0.000 0.715 298 K HN -0.013 nan 8.250 nan 0.000 0.439 299 R N 0.426 120.922 120.500 -0.006 0.000 2.096 299 R HA -0.162 4.181 4.340 0.004 0.000 0.240 299 R C 2.170 178.559 176.300 0.148 0.000 1.139 299 R CA 1.450 57.547 56.100 -0.004 0.000 0.952 299 R CB -0.697 29.513 30.300 -0.149 0.000 0.854 299 R HN 0.193 nan 8.270 nan 0.000 0.436 300 F N 0.390 120.393 119.950 0.088 0.000 2.015 300 F HA -0.312 4.218 4.527 0.005 0.000 0.297 300 F C 2.297 178.238 175.800 0.234 0.000 1.141 300 F CA 1.975 60.072 58.000 0.162 0.000 1.192 300 F CB -0.788 38.334 39.000 0.204 0.000 0.957 300 F HN -0.019 nan 8.300 nan 0.000 0.491 301 F N 0.530 120.755 119.950 0.457 0.000 2.120 301 F HA -0.208 4.322 4.527 0.005 0.000 0.300 301 F C 2.423 178.312 175.800 0.149 0.000 1.095 301 F CA 1.169 59.358 58.000 0.315 0.000 1.249 301 F CB -0.787 38.468 39.000 0.426 0.000 0.995 301 F HN 0.104 nan 8.300 nan 0.000 0.480 302 G N -0.850 108.067 108.800 0.196 0.000 2.498 302 G HA2 -0.199 3.764 3.960 0.004 0.000 0.219 302 G HA3 -0.199 3.764 3.960 0.004 0.000 0.219 302 G C 1.666 176.535 174.900 -0.051 0.000 1.119 302 G CA 0.614 45.731 45.100 0.029 0.000 0.766 302 G HN 0.523 nan 8.290 nan 0.000 0.552 303 A N 0.869 123.649 122.820 -0.066 0.000 1.933 303 A HA 0.475 4.797 4.320 0.004 0.000 0.218 303 A C 1.900 179.387 177.584 -0.161 0.000 1.175 303 A CA 1.191 53.143 52.037 -0.141 0.000 0.628 303 A CB -0.648 18.228 19.000 -0.207 0.000 0.814 303 A HN 0.948 nan 8.150 nan 0.000 0.444 304 A N 0.699 123.417 122.820 -0.170 0.000 2.546 304 A HA 0.453 4.776 4.320 0.004 0.000 0.243 304 A C 0.636 178.125 177.584 -0.158 0.000 1.063 304 A CA 0.628 52.560 52.037 -0.175 0.000 0.757 304 A CB -0.172 18.695 19.000 -0.222 0.000 0.991 304 A HN 0.939 nan 8.150 nan 0.000 0.503 305 R N 1.686 122.108 120.500 -0.130 0.000 3.197 305 R HA 0.144 4.487 4.340 0.004 0.000 0.261 305 R C -1.833 174.413 176.300 -0.090 0.000 1.015 305 R CA -0.676 55.360 56.100 -0.107 0.000 0.949 305 R CB 0.290 30.529 30.300 -0.101 0.000 1.256 305 R HN 0.671 nan 8.270 nan 0.000 0.514 306 N N 1.246 119.901 118.700 -0.075 0.000 2.499 306 N HA 0.351 5.094 4.740 0.004 0.000 0.281 306 N C -1.123 174.352 175.510 -0.058 0.000 1.098 306 N CA -0.324 52.688 53.050 -0.063 0.000 0.979 306 N CB 1.711 40.165 38.487 -0.055 0.000 1.121 306 N HN 0.445 nan 8.380 nan 0.000 0.466 307 V N 3.636 123.517 119.914 -0.055 0.000 2.398 307 V HA 0.189 4.311 4.120 0.004 0.000 0.286 307 V C 1.492 177.562 176.094 -0.041 0.000 1.026 307 V CA -0.618 61.651 62.300 -0.052 0.000 0.868 307 V CB 1.111 32.899 31.823 -0.058 0.000 0.982 307 V HN 0.872 nan 8.190 nan 0.000 0.443 308 E N 3.738 123.916 120.200 -0.036 0.000 2.070 308 E HA -0.220 4.133 4.350 0.004 0.000 0.197 308 E C 1.471 178.055 176.600 -0.026 0.000 1.004 308 E CA 1.780 58.163 56.400 -0.029 0.000 0.805 308 E CB 0.244 29.930 29.700 -0.025 0.000 0.744 308 E HN 0.844 nan 8.360 nan 0.000 0.451 309 E N 0.095 120.278 120.200 -0.028 0.000 2.416 309 E HA 0.138 4.491 4.350 0.004 0.000 0.189 309 E C 0.333 176.918 176.600 -0.025 0.000 1.091 309 E CA 0.624 57.008 56.400 -0.026 0.000 0.889 309 E CB 0.220 29.904 29.700 -0.027 0.000 1.015 309 E HN 0.297 nan 8.360 nan 0.000 0.479 310 G N -0.400 108.385 108.800 -0.025 0.000 3.069 310 G HA2 0.346 4.309 3.960 0.004 0.000 0.686 310 G HA3 0.346 4.309 3.960 0.004 0.000 0.686 310 G C 0.143 175.030 174.900 -0.022 0.000 1.161 310 G CA -0.233 44.855 45.100 -0.020 0.000 0.804 310 G HN 0.866 nan 8.290 nan 0.000 0.608 311 G N -0.331 108.458 108.800 -0.019 0.000 2.795 311 G HA2 0.504 4.467 3.960 0.004 0.000 0.664 311 G HA3 0.504 4.467 3.960 0.004 0.000 0.664 311 G C 0.157 175.035 174.900 -0.036 0.000 1.381 311 G CA 0.681 45.769 45.100 -0.020 0.000 0.853 311 G HN 3.010 nan 8.290 nan 0.000 0.545 312 S N -1.596 114.079 115.700 -0.041 0.000 2.552 312 S HA 0.679 5.151 4.470 0.004 0.000 0.272 312 S C -1.261 173.302 174.600 -0.061 0.000 1.150 312 S CA -0.266 57.900 58.200 -0.056 0.000 0.849 312 S CB 2.007 65.174 63.200 -0.056 0.000 1.113 312 S HN 2.193 nan 8.310 nan 0.000 0.458 313 L N 2.182 123.358 121.223 -0.079 0.000 2.325 313 L HA 0.814 5.156 4.340 0.004 0.000 0.281 313 L C -0.221 176.598 176.870 -0.086 0.000 1.004 313 L CA 0.225 55.014 54.840 -0.085 0.000 0.823 313 L CB 1.778 43.768 42.059 -0.115 0.000 1.236 313 L HN 1.059 nan 8.230 nan 0.000 0.415 314 T N 5.409 119.924 114.554 -0.066 0.000 2.792 314 T HA 0.662 5.014 4.350 0.004 0.000 0.280 314 T C -0.488 174.197 174.700 -0.024 0.000 0.990 314 T CA -0.450 61.615 62.100 -0.058 0.000 0.960 314 T CB 0.393 69.228 68.868 -0.055 0.000 0.939 314 T HN 0.487 nan 8.240 nan 0.000 0.439 315 I N 5.526 126.088 120.570 -0.015 0.000 2.382 315 I HA 0.413 4.585 4.170 0.004 0.000 0.286 315 I C -0.602 175.606 176.117 0.150 0.000 1.002 315 I CA -1.154 60.201 61.300 0.091 0.000 1.135 315 I CB 1.625 39.715 38.000 0.151 0.000 1.288 315 I HN 0.488 nan 8.210 nan 0.000 0.448 316 I N 5.868 126.537 120.570 0.164 0.000 2.359 316 I HA 0.497 4.669 4.170 0.004 0.000 0.284 316 I C 0.359 176.588 176.117 0.186 0.000 1.018 316 I CA -0.546 60.858 61.300 0.173 0.000 1.173 316 I CB 1.095 39.154 38.000 0.099 0.000 1.326 316 I HN 0.552 nan 8.210 nan 0.000 0.462 317 A N 4.885 127.842 122.820 0.230 0.000 2.331 317 A HA 0.734 5.057 4.320 0.004 0.000 0.320 317 A C 0.069 177.634 177.584 -0.033 0.000 1.138 317 A CA -0.467 51.617 52.037 0.079 0.000 0.790 317 A CB 0.821 19.821 19.000 -0.000 0.000 1.206 317 A HN 0.583 nan 8.150 nan 0.000 0.470 318 T N 2.152 116.665 114.554 -0.069 0.000 2.832 318 T HA 0.524 4.877 4.350 0.004 0.000 0.296 318 T C 0.367 174.969 174.700 -0.163 0.000 0.968 318 T CA 0.469 62.512 62.100 -0.096 0.000 1.107 318 T CB 0.892 69.716 68.868 -0.073 0.000 0.916 318 T HN 1.022 nan 8.240 nan 0.000 0.517 319 A N 3.927 126.644 122.820 -0.171 0.000 2.317 319 A HA 0.709 5.031 4.320 0.004 0.000 0.327 319 A C -0.345 177.104 177.584 -0.225 0.000 1.178 319 A CA -0.751 51.169 52.037 -0.195 0.000 0.817 319 A CB 0.568 19.499 19.000 -0.114 0.000 1.189 319 A HN 0.857 nan 8.150 nan 0.000 0.489 320 L N 4.164 125.269 121.223 -0.197 0.000 2.272 320 L HA 0.378 4.720 4.340 0.004 0.000 0.284 320 L C -0.251 176.501 176.870 -0.197 0.000 1.045 320 L CA -0.119 54.615 54.840 -0.177 0.000 0.842 320 L CB 0.500 42.484 42.059 -0.124 0.000 1.224 320 L HN 0.630 nan 8.230 nan 0.000 0.430 321 I N 3.543 123.959 120.570 -0.257 0.000 2.499 321 I HA 0.161 4.334 4.170 0.004 0.000 0.296 321 I C -0.361 175.678 176.117 -0.130 0.000 0.992 321 I CA -0.015 61.136 61.300 -0.248 0.000 1.297 321 I CB 1.249 39.026 38.000 -0.371 0.000 1.410 321 I HN 0.664 nan 8.210 nan 0.000 0.507 322 D N 4.165 124.516 120.400 -0.082 0.000 3.357 322 D HA -0.148 4.495 4.640 0.004 0.000 0.238 322 D C 0.639 176.911 176.300 -0.046 0.000 1.126 322 D CA 1.060 55.031 54.000 -0.048 0.000 0.984 322 D CB -0.975 39.800 40.800 -0.041 0.000 0.925 322 D HN 0.828 nan 8.370 nan 0.000 0.414 323 T N -2.991 111.539 114.554 -0.039 0.000 2.986 323 T HA 0.458 4.810 4.350 0.004 0.000 0.264 323 T C 1.524 176.207 174.700 -0.029 0.000 0.964 323 T CA 0.774 62.851 62.100 -0.039 0.000 0.895 323 T CB 1.270 70.111 68.868 -0.046 0.000 1.163 323 T HN 1.056 nan 8.240 nan 0.000 0.517 324 G N 0.953 109.741 108.800 -0.020 0.000 2.175 324 G HA2 -0.208 3.755 3.960 0.004 0.000 0.244 324 G HA3 -0.208 3.755 3.960 0.004 0.000 0.244 324 G C 0.099 174.993 174.900 -0.010 0.000 0.982 324 G CA 0.127 45.219 45.100 -0.014 0.000 0.641 324 G HN 0.857 nan 8.290 nan 0.000 0.527 325 S N 0.103 115.796 115.700 -0.011 0.000 2.437 325 S HA 0.594 5.067 4.470 0.004 0.000 0.305 325 S C 1.502 176.104 174.600 0.003 0.000 1.109 325 S CA -0.380 57.817 58.200 -0.005 0.000 1.099 325 S CB 1.012 64.205 63.200 -0.010 0.000 1.004 325 S HN 0.232 nan 8.310 nan 0.000 0.475 326 K N 3.752 124.158 120.400 0.010 0.000 2.057 326 K HA -0.114 4.209 4.320 0.004 0.000 0.206 326 K C 1.996 178.613 176.600 0.029 0.000 1.050 326 K CA 1.022 57.321 56.287 0.020 0.000 0.935 326 K CB -0.343 32.169 32.500 0.019 0.000 0.715 326 K HN 0.730 nan 8.250 nan 0.000 0.439 327 M N 1.706 121.321 119.600 0.024 0.000 2.089 327 M HA -0.261 4.222 4.480 0.004 0.000 0.257 327 M C 1.123 177.447 176.300 0.039 0.000 1.071 327 M CA 1.910 57.229 55.300 0.031 0.000 1.096 327 M CB -0.129 32.484 32.600 0.022 0.000 1.330 327 M HN 0.031 nan 8.290 nan 0.000 0.403 328 D N -0.039 120.375 120.400 0.023 0.000 2.178 328 D HA -0.159 4.483 4.640 0.004 0.000 0.201 328 D C 1.924 178.255 176.300 0.053 0.000 0.980 328 D CA 1.197 55.207 54.000 0.017 0.000 0.842 328 D CB -0.286 40.504 40.800 -0.016 0.000 0.948 328 D HN 0.541 nan 8.370 nan 0.000 0.472 329 E N 0.282 120.519 120.200 0.062 0.000 2.230 329 E HA -0.038 4.314 4.350 0.004 0.000 0.192 329 E C 2.394 179.076 176.600 0.136 0.000 0.987 329 E CA 0.071 56.536 56.400 0.108 0.000 0.841 329 E CB 0.364 30.110 29.700 0.077 0.000 0.783 329 E HN 0.136 nan 8.360 nan 0.000 0.481 330 V N 1.571 121.543 119.914 0.097 0.000 2.295 330 V HA -0.251 3.872 4.120 0.004 0.000 0.246 330 V C 2.419 178.585 176.094 0.120 0.000 1.049 330 V CA 1.418 63.770 62.300 0.088 0.000 1.024 330 V CB -0.466 31.395 31.823 0.064 0.000 0.648 330 V HN 0.190 nan 8.190 nan 0.000 0.447 331 I N -1.073 119.585 120.570 0.146 0.000 2.208 331 I HA -0.300 3.873 4.170 0.004 0.000 0.245 331 I C 2.449 178.753 176.117 0.312 0.000 1.097 331 I CA 1.970 63.405 61.300 0.225 0.000 1.363 331 I CB -0.443 37.656 38.000 0.164 0.000 1.051 331 I HN 0.338 nan 8.210 nan 0.000 0.413 332 Y N 1.926 122.285 120.300 0.099 0.000 2.128 332 Y HA -0.275 4.278 4.550 0.004 0.000 0.284 332 Y C 2.524 178.497 175.900 0.122 0.000 1.154 332 Y CA 1.572 59.727 58.100 0.092 0.000 1.149 332 Y CB -0.325 38.159 38.460 0.040 0.000 0.976 332 Y HN 0.174 nan 8.280 nan 0.000 0.505 333 E N -0.032 120.187 120.200 0.033 0.000 2.058 333 E HA -0.211 4.141 4.350 0.004 0.000 0.194 333 E C 1.915 178.478 176.600 -0.062 0.000 0.997 333 E CA 1.479 57.841 56.400 -0.063 0.000 0.801 333 E CB -0.215 29.490 29.700 0.009 0.000 0.746 333 E HN 0.513 nan 8.360 nan 0.000 0.450 334 E N -0.379 119.819 120.200 -0.003 0.000 2.338 334 E HA -0.090 4.263 4.350 0.004 0.000 0.197 334 E C 1.228 177.698 176.600 -0.216 0.000 1.007 334 E CA 0.523 56.871 56.400 -0.085 0.000 0.849 334 E CB -0.176 29.482 29.700 -0.070 0.000 0.774 334 E HN 0.262 nan 8.360 nan 0.000 0.506 335 F N 0.220 120.131 119.950 -0.065 0.000 2.653 335 F HA 0.191 4.720 4.527 0.003 0.000 0.304 335 F C 0.898 176.656 175.800 -0.071 0.000 1.092 335 F CA -0.287 57.688 58.000 -0.042 0.000 1.279 335 F CB 0.602 39.557 39.000 -0.075 0.000 1.044 335 F HN -0.335 nan 8.300 nan 0.000 0.564 336 K N -0.017 120.347 120.400 -0.060 0.000 2.368 336 K HA 0.353 4.676 4.320 0.004 0.000 0.282 336 K C 1.202 177.794 176.600 -0.014 0.000 1.035 336 K CA 0.879 57.097 56.287 -0.114 0.000 0.973 336 K CB 0.570 32.943 32.500 -0.211 0.000 0.957 336 K HN 0.322 nan 8.250 nan 0.000 0.474 337 G N 1.828 110.646 108.800 0.030 0.000 2.184 337 G HA2 -0.349 3.613 3.960 0.004 0.000 0.264 337 G HA3 -0.349 3.613 3.960 0.004 0.000 0.264 337 G C 0.851 175.791 174.900 0.065 0.000 0.975 337 G CA 1.020 46.144 45.100 0.040 0.000 0.642 337 G HN 0.741 nan 8.290 nan 0.000 0.536 338 T N -1.449 113.179 114.554 0.125 0.000 2.985 338 T HA 0.414 4.767 4.350 0.004 0.000 0.266 338 T C 1.635 176.434 174.700 0.165 0.000 1.076 338 T CA 1.421 63.622 62.100 0.169 0.000 1.135 338 T CB 0.181 69.238 68.868 0.315 0.000 0.890 338 T HN 1.398 nan 8.240 nan 0.000 0.480 339 G N 1.489 110.430 108.800 0.234 0.000 2.528 339 G HA2 0.443 4.405 3.960 0.004 0.000 0.289 339 G HA3 0.443 4.405 3.960 0.004 0.000 0.289 339 G C 0.329 175.266 174.900 0.062 0.000 1.192 339 G CA -0.672 44.529 45.100 0.168 0.000 0.921 339 G HN 0.565 nan 8.290 nan 0.000 0.512 340 N N -0.897 117.813 118.700 0.017 0.000 2.241 340 N HA 0.141 4.884 4.740 0.004 0.000 0.238 340 N C 0.048 175.576 175.510 0.030 0.000 1.244 340 N CA -0.170 52.888 53.050 0.013 0.000 0.880 340 N CB 0.911 39.384 38.487 -0.024 0.000 1.179 340 N HN 0.492 nan 8.380 nan 0.000 0.513 341 M N 1.244 120.883 119.600 0.065 0.000 2.471 341 M HA 0.239 4.722 4.480 0.004 0.000 0.284 341 M C -2.365 174.005 176.300 0.116 0.000 1.203 341 M CA -0.226 55.120 55.300 0.075 0.000 0.915 341 M CB 2.842 35.473 32.600 0.052 0.000 1.734 341 M HN 0.097 nan 8.290 nan 0.000 0.485 342 E N 3.224 123.494 120.200 0.117 0.000 2.292 342 E HA 0.681 5.034 4.350 0.004 0.000 0.272 342 E C -1.956 174.715 176.600 0.119 0.000 0.881 342 E CA -1.087 55.393 56.400 0.134 0.000 0.754 342 E CB 3.210 33.059 29.700 0.247 0.000 1.201 342 E HN 0.589 nan 8.360 nan 0.000 0.425 343 L N 2.147 123.397 121.223 0.044 0.000 2.381 343 L HA 0.423 4.766 4.340 0.004 0.000 0.274 343 L C -1.685 175.164 176.870 -0.035 0.000 0.988 343 L CA -0.431 54.445 54.840 0.059 0.000 0.824 343 L CB 1.507 43.589 42.059 0.039 0.000 1.263 343 L HN 0.611 nan 8.230 nan 0.000 0.410 344 H N 5.079 124.164 119.070 0.024 0.000 2.476 344 H HA 0.556 5.114 4.556 0.004 0.000 0.328 344 H C -0.876 174.460 175.328 0.014 0.000 1.073 344 H CA -0.264 55.794 56.048 0.016 0.000 1.229 344 H CB 1.408 31.183 29.762 0.022 0.000 1.432 344 H HN 0.448 nan 8.280 nan 0.000 0.477 345 L N 2.793 124.054 121.223 0.063 0.000 2.335 345 L HA 0.270 4.612 4.340 0.004 0.000 0.268 345 L C 0.328 177.221 176.870 0.038 0.000 1.037 345 L CA -0.540 54.327 54.840 0.045 0.000 0.895 345 L CB 0.907 42.972 42.059 0.009 0.000 1.266 345 L HN 0.499 nan 8.230 nan 0.000 0.439 346 S N 2.215 117.948 115.700 0.054 0.000 2.533 346 S HA 0.050 4.523 4.470 0.004 0.000 0.282 346 S C 1.418 176.027 174.600 0.015 0.000 1.304 346 S CA -0.266 57.956 58.200 0.036 0.000 1.063 346 S CB 0.605 63.829 63.200 0.039 0.000 0.881 346 S HN 0.671 nan 8.310 nan 0.000 0.493 347 R N 3.531 124.033 120.500 0.003 0.000 2.152 347 R HA -0.077 4.266 4.340 0.004 0.000 0.232 347 R C 1.170 177.466 176.300 -0.006 0.000 1.117 347 R CA 1.188 57.285 56.100 -0.007 0.000 0.981 347 R CB -0.071 30.221 30.300 -0.013 0.000 0.870 347 R HN 0.548 nan 8.270 nan 0.000 0.451 348 K N 0.447 120.846 120.400 -0.001 0.000 2.062 348 K HA -0.053 4.270 4.320 0.004 0.000 0.205 348 K C 2.134 178.731 176.600 -0.006 0.000 1.051 348 K CA 0.986 57.271 56.287 -0.004 0.000 0.941 348 K CB -0.199 32.301 32.500 0.000 0.000 0.719 348 K HN 0.299 nan 8.250 nan 0.000 0.440 349 I N 1.111 121.682 120.570 0.003 0.000 2.439 349 I HA -0.171 4.002 4.170 0.004 0.000 0.251 349 I C 2.369 178.476 176.117 -0.018 0.000 1.139 349 I CA 0.851 62.152 61.300 0.001 0.000 1.438 349 I CB -0.339 37.676 38.000 0.024 0.000 1.085 349 I HN 0.001 nan 8.210 nan 0.000 0.427 350 A N 0.281 123.092 122.820 -0.015 0.000 1.968 350 A HA -0.165 4.158 4.320 0.004 0.000 0.217 350 A C 2.214 179.770 177.584 -0.046 0.000 1.169 350 A CA 1.202 53.223 52.037 -0.028 0.000 0.638 350 A CB -0.392 18.601 19.000 -0.012 0.000 0.812 350 A HN 0.374 nan 8.150 nan 0.000 0.446 351 E N 0.284 120.462 120.200 -0.037 0.000 2.031 351 E HA -0.151 4.202 4.350 0.004 0.000 0.193 351 E C 1.258 177.825 176.600 -0.056 0.000 0.994 351 E CA 1.227 57.603 56.400 -0.039 0.000 0.800 351 E CB -0.075 29.608 29.700 -0.028 0.000 0.752 351 E HN 0.478 nan 8.360 nan 0.000 0.447 352 K N 0.561 120.926 120.400 -0.057 0.000 2.643 352 K HA 0.003 4.325 4.320 0.004 0.000 0.193 352 K C -0.016 176.510 176.600 -0.124 0.000 1.027 352 K CA 0.118 56.362 56.287 -0.071 0.000 1.033 352 K CB 0.013 32.482 32.500 -0.051 0.000 0.827 352 K HN 0.117 nan 8.250 nan 0.000 0.500 353 R N 0.276 120.686 120.500 -0.151 0.000 3.610 353 R HA -0.163 4.180 4.340 0.004 0.000 0.274 353 R C -0.577 175.449 176.300 -0.457 0.000 1.123 353 R CA 0.313 56.250 56.100 -0.271 0.000 0.747 353 R CB -2.094 28.050 30.300 -0.261 0.000 1.149 353 R HN 0.007 nan 8.270 nan 0.000 0.471 354 V N 1.737 121.484 119.914 -0.279 0.000 2.470 354 V HA 0.004 4.126 4.120 0.004 0.000 0.276 354 V C 1.601 177.598 176.094 -0.161 0.000 1.040 354 V CA 0.257 62.415 62.300 -0.236 0.000 1.008 354 V CB 0.552 32.334 31.823 -0.069 0.000 0.990 354 V HN 0.131 nan 8.190 nan 0.000 0.477 355 F N 5.960 125.926 119.950 0.026 0.000 1.997 355 F HA -0.073 4.457 4.527 0.004 0.000 0.296 355 F C 0.191 176.009 175.800 0.031 0.000 1.160 355 F CA 1.965 59.980 58.000 0.025 0.000 1.176 355 F CB -1.816 37.197 39.000 0.023 0.000 0.964 355 F HN 0.473 nan 8.300 nan 0.000 0.484 356 P HA 0.032 nan 4.420 nan 0.000 0.223 356 P C 0.082 177.450 177.300 0.115 0.000 1.151 356 P CA 1.570 64.763 63.100 0.155 0.000 0.787 356 P CB -0.164 31.623 31.700 0.145 0.000 0.788 357 A N -0.957 121.923 122.820 0.100 0.000 2.475 357 A HA -0.186 4.137 4.320 0.004 0.000 0.295 357 A C -0.010 177.625 177.584 0.086 0.000 1.457 357 A CA 0.366 52.447 52.037 0.074 0.000 0.734 357 A CB -2.619 16.411 19.000 0.050 0.000 1.118 357 A HN 0.262 nan 8.150 nan 0.000 0.400 358 I N 0.723 121.359 120.570 0.111 0.000 2.418 358 I HA 0.257 4.430 4.170 0.004 0.000 0.287 358 I C 0.177 176.382 176.117 0.147 0.000 1.008 358 I CA -0.566 60.812 61.300 0.130 0.000 1.104 358 I CB 1.679 39.771 38.000 0.153 0.000 1.264 358 I HN 0.420 nan 8.210 nan 0.000 0.438 359 D N 5.596 126.072 120.400 0.128 0.000 2.441 359 D HA -0.110 4.533 4.640 0.004 0.000 0.243 359 D C 0.943 177.317 176.300 0.123 0.000 1.257 359 D CA 0.407 54.473 54.000 0.110 0.000 1.027 359 D CB 0.136 40.980 40.800 0.075 0.000 1.084 359 D HN 0.446 nan 8.370 nan 0.000 0.514 360 Y N 3.895 124.218 120.300 0.038 0.000 2.193 360 Y HA -0.253 4.299 4.550 0.004 0.000 0.285 360 Y C 1.611 177.524 175.900 0.022 0.000 1.166 360 Y CA 1.736 59.864 58.100 0.047 0.000 1.181 360 Y CB 0.134 38.627 38.460 0.055 0.000 0.976 360 Y HN 0.435 nan 8.280 nan 0.000 0.520 361 N N -0.270 118.490 118.700 0.100 0.000 2.446 361 N HA -0.040 4.703 4.740 0.004 0.000 0.179 361 N C 1.153 176.608 175.510 -0.091 0.000 1.054 361 N CA 0.721 53.765 53.050 -0.010 0.000 0.905 361 N CB -0.105 38.326 38.487 -0.093 0.000 0.973 361 N HN 0.444 nan 8.380 nan 0.000 0.448 362 R N 0.183 120.612 120.500 -0.119 0.000 2.393 362 R HA 0.260 4.602 4.340 0.004 0.000 0.244 362 R C -0.112 176.105 176.300 -0.138 0.000 0.920 362 R CA -0.043 55.918 56.100 -0.231 0.000 1.076 362 R CB 0.626 30.647 30.300 -0.464 0.000 1.119 362 R HN -0.078 nan 8.270 nan 0.000 0.524 363 S N 0.067 115.742 115.700 -0.042 0.000 2.475 363 S HA 0.745 5.217 4.470 0.004 0.000 0.298 363 S C -0.028 174.538 174.600 -0.057 0.000 1.119 363 S CA -0.541 57.678 58.200 0.032 0.000 1.085 363 S CB 2.048 65.249 63.200 0.001 0.000 1.028 363 S HN 0.440 nan 8.310 nan 0.000 0.489 364 G N 0.668 109.475 108.800 0.012 0.000 2.356 364 G HA2 0.531 4.493 3.960 0.004 0.000 0.294 364 G HA3 0.531 4.493 3.960 0.004 0.000 0.294 364 G C -1.237 173.685 174.900 0.038 0.000 1.423 364 G CA -0.347 44.755 45.100 0.003 0.000 0.806 364 G HN 0.764 nan 8.290 nan 0.000 0.527 365 T N -1.191 113.382 114.554 0.031 0.000 2.952 365 T HA 0.645 4.998 4.350 0.004 0.000 0.305 365 T C -0.099 174.617 174.700 0.027 0.000 1.064 365 T CA -0.538 61.580 62.100 0.031 0.000 1.008 365 T CB 1.736 70.615 68.868 0.017 0.000 1.078 365 T HN 0.682 nan 8.240 nan 0.000 0.459 366 R N 2.796 123.312 120.500 0.027 0.000 2.698 366 R HA 0.182 4.524 4.340 0.004 0.000 0.266 366 R C 0.513 176.816 176.300 0.005 0.000 1.026 366 R CA 0.317 56.430 56.100 0.022 0.000 1.102 366 R CB 0.233 30.543 30.300 0.016 0.000 0.978 366 R HN 0.726 nan 8.270 nan 0.000 0.436 367 K N 1.617 122.020 120.400 0.004 0.000 3.077 367 K HA -0.315 4.007 4.320 0.004 0.000 0.264 367 K C 0.419 176.997 176.600 -0.036 0.000 1.008 367 K CA 1.140 57.417 56.287 -0.016 0.000 0.740 367 K CB -1.071 31.417 32.500 -0.019 0.000 1.273 367 K HN 0.793 nan 8.250 nan 0.000 0.477 368 E N 1.267 121.443 120.200 -0.038 0.000 2.136 368 E HA -0.272 4.081 4.350 0.004 0.000 0.202 368 E C 2.001 178.536 176.600 -0.108 0.000 1.019 368 E CA 2.000 58.360 56.400 -0.067 0.000 0.819 368 E CB 0.084 29.738 29.700 -0.077 0.000 0.739 368 E HN 0.594 nan 8.360 nan 0.000 0.458 369 E N 0.647 120.765 120.200 -0.137 0.000 2.097 369 E HA -0.243 4.110 4.350 0.004 0.000 0.196 369 E C 1.901 178.439 176.600 -0.103 0.000 1.000 369 E CA 1.212 57.518 56.400 -0.156 0.000 0.804 369 E CB -0.370 29.235 29.700 -0.159 0.000 0.740 369 E HN 0.314 nan 8.360 nan 0.000 0.454 370 L N 0.296 121.475 121.223 -0.073 0.000 2.599 370 L HA 0.089 4.432 4.340 0.004 0.000 0.230 370 L C 1.865 178.704 176.870 -0.050 0.000 1.141 370 L CA 0.391 55.198 54.840 -0.055 0.000 0.877 370 L CB 0.150 42.183 42.059 -0.043 0.000 1.009 370 L HN 0.094 nan 8.230 nan 0.000 0.447 371 L N -1.497 119.693 121.223 -0.055 0.000 2.818 371 L HA 0.266 4.608 4.340 0.004 0.000 0.243 371 L C -0.239 176.603 176.870 -0.045 0.000 1.185 371 L CA 0.126 54.939 54.840 -0.045 0.000 0.988 371 L CB 0.242 42.277 42.059 -0.040 0.000 1.292 371 L HN 0.028 nan 8.230 nan 0.000 0.519 372 T N -1.074 113.445 114.554 -0.058 0.000 3.087 372 T HA 0.168 4.521 4.350 0.004 0.000 0.351 372 T C -0.336 174.319 174.700 -0.074 0.000 1.520 372 T CA -0.674 61.386 62.100 -0.067 0.000 1.111 372 T CB 1.656 70.467 68.868 -0.094 0.000 1.353 372 T HN 0.096 nan 8.240 nan 0.000 0.481 373 T N 0.571 115.088 114.554 -0.062 0.000 2.913 373 T HA 0.235 4.588 4.350 0.004 0.000 0.297 373 T C 1.573 176.221 174.700 -0.088 0.000 1.029 373 T CA -0.469 61.596 62.100 -0.059 0.000 1.104 373 T CB 0.961 69.808 68.868 -0.035 0.000 0.964 373 T HN 0.766 nan 8.240 nan 0.000 0.532 374 Q N 0.980 120.728 119.800 -0.086 0.000 2.368 374 Q HA -0.193 4.150 4.340 0.004 0.000 0.210 374 Q C 1.319 177.248 176.000 -0.118 0.000 0.982 374 Q CA 1.679 57.413 55.803 -0.114 0.000 0.884 374 Q CB -0.423 28.263 28.738 -0.087 0.000 0.933 374 Q HN 0.840 nan 8.270 nan 0.000 0.460 375 E N 1.566 121.712 120.200 -0.090 0.000 2.076 375 E HA -0.120 4.233 4.350 0.004 0.000 0.190 375 E C 1.748 178.259 176.600 -0.148 0.000 0.979 375 E CA 1.065 57.407 56.400 -0.098 0.000 0.807 375 E CB -0.098 29.572 29.700 -0.049 0.000 0.761 375 E HN 0.413 nan 8.360 nan 0.000 0.454 376 E N 0.448 120.575 120.200 -0.121 0.000 2.153 376 E HA -0.177 4.176 4.350 0.004 0.000 0.194 376 E C 1.918 178.416 176.600 -0.170 0.000 0.988 376 E CA 0.522 56.846 56.400 -0.128 0.000 0.811 376 E CB -0.015 29.638 29.700 -0.078 0.000 0.746 376 E HN 0.221 nan 8.360 nan 0.000 0.466 377 L N 0.581 121.674 121.223 -0.217 0.000 1.970 377 L HA -0.286 4.057 4.340 0.004 0.000 0.212 377 L C 2.706 179.404 176.870 -0.287 0.000 1.071 377 L CA 1.697 56.327 54.840 -0.350 0.000 0.751 377 L CB -0.340 41.439 42.059 -0.468 0.000 0.889 377 L HN 0.150 nan 8.230 nan 0.000 0.432 378 Q N -0.573 119.113 119.800 -0.191 0.000 2.045 378 Q HA -0.285 4.057 4.340 0.004 0.000 0.206 378 Q C 2.308 178.229 176.000 -0.133 0.000 0.991 378 Q CA 1.641 57.411 55.803 -0.054 0.000 0.851 378 Q CB -0.246 28.447 28.738 -0.075 0.000 0.911 378 Q HN 0.239 nan 8.270 nan 0.000 0.418 379 K N 0.545 120.726 120.400 -0.365 0.000 2.089 379 K HA -0.185 4.138 4.320 0.004 0.000 0.210 379 K C 1.886 178.369 176.600 -0.195 0.000 1.048 379 K CA 1.618 57.549 56.287 -0.593 0.000 0.926 379 K CB -0.117 32.051 32.500 -0.554 0.000 0.714 379 K HN 0.300 nan 8.250 nan 0.000 0.448 380 M N -1.803 117.764 119.600 -0.055 0.000 2.388 380 M HA -0.124 4.358 4.480 0.004 0.000 0.265 380 M C 1.647 178.107 176.300 0.267 0.000 1.088 380 M CA 0.764 56.126 55.300 0.105 0.000 1.134 380 M CB -0.162 32.480 32.600 0.071 0.000 1.384 380 M HN 0.141 nan 8.290 nan 0.000 0.447 381 W N 0.688 121.987 121.300 -0.002 0.000 2.518 381 W HA 0.075 4.737 4.660 0.004 0.000 0.273 381 W C 1.844 178.385 176.519 0.037 0.000 1.247 381 W CA 0.641 58.000 57.345 0.022 0.000 1.288 381 W CB -0.432 29.026 29.460 -0.003 0.000 1.107 381 W HN 0.113 nan 8.180 nan 0.000 0.586 382 I N -0.751 119.956 120.570 0.228 0.000 2.353 382 I HA -0.283 3.889 4.170 0.004 0.000 0.248 382 I C 2.482 178.703 176.117 0.174 0.000 1.119 382 I CA 0.806 62.212 61.300 0.178 0.000 1.417 382 I CB -0.622 37.513 38.000 0.226 0.000 1.078 382 I HN -0.196 nan 8.210 nan 0.000 0.421 383 L N 0.342 121.678 121.223 0.189 0.000 2.012 383 L HA -0.258 4.085 4.340 0.004 0.000 0.210 383 L C 2.778 179.736 176.870 0.146 0.000 1.073 383 L CA 1.660 56.598 54.840 0.164 0.000 0.748 383 L CB -0.434 41.724 42.059 0.164 0.000 0.891 383 L HN 0.224 nan 8.230 nan 0.000 0.431 384 R N -0.006 120.642 120.500 0.247 0.000 2.083 384 R HA -0.215 4.128 4.340 0.004 0.000 0.237 384 R C 2.390 178.801 176.300 0.184 0.000 1.137 384 R CA 1.601 57.876 56.100 0.291 0.000 0.951 384 R CB -0.116 30.369 30.300 0.308 0.000 0.851 384 R HN 0.164 nan 8.270 nan 0.000 0.434 385 K N 0.033 120.492 120.400 0.099 0.000 2.113 385 K HA -0.203 4.119 4.320 0.004 0.000 0.208 385 K C 2.014 178.631 176.600 0.029 0.000 1.047 385 K CA 1.646 57.946 56.287 0.022 0.000 0.928 385 K CB -0.150 32.341 32.500 -0.015 0.000 0.716 385 K HN 0.213 nan 8.250 nan 0.000 0.446 386 I N 0.097 120.682 120.570 0.025 0.000 2.480 386 I HA -0.118 4.055 4.170 0.004 0.000 0.251 386 I C 1.720 177.772 176.117 -0.109 0.000 1.124 386 I CA 0.918 62.190 61.300 -0.047 0.000 1.444 386 I CB 0.163 38.132 38.000 -0.051 0.000 1.098 386 I HN 0.027 nan 8.210 nan 0.000 0.428 387 I N 0.356 120.883 120.570 -0.073 0.000 2.676 387 I HA -0.229 3.943 4.170 0.004 0.000 0.259 387 I C 2.418 178.532 176.117 -0.004 0.000 1.194 387 I CA 0.678 61.912 61.300 -0.111 0.000 1.473 387 I CB -0.764 37.118 38.000 -0.196 0.000 1.096 387 I HN 0.373 nan 8.210 nan 0.000 0.443 388 H N 2.431 121.491 119.070 -0.017 0.000 2.261 388 H HA -0.184 4.375 4.556 0.005 0.000 0.290 388 H C -0.568 174.749 175.328 -0.019 0.000 1.081 388 H CA 2.515 58.566 56.048 0.004 0.000 1.196 388 H CB -1.229 28.526 29.762 -0.010 0.000 1.350 388 H HN 0.163 nan 8.280 nan 0.000 0.498 389 P HA 0.009 nan 4.420 nan 0.000 0.237 389 P C 0.539 177.829 177.300 -0.017 0.000 1.178 389 P CA 0.423 63.561 63.100 0.062 0.000 0.766 389 P CB -0.108 31.625 31.700 0.054 0.000 0.876 390 M N -0.273 119.297 119.600 -0.050 0.000 2.232 390 M HA 0.201 4.683 4.480 0.004 0.000 0.321 390 M C 1.258 177.533 176.300 -0.041 0.000 1.101 390 M CA 0.120 55.381 55.300 -0.064 0.000 1.181 390 M CB 0.096 32.636 32.600 -0.101 0.000 1.432 390 M HN -0.043 nan 8.290 nan 0.000 0.457 391 G N 0.698 109.482 108.800 -0.028 0.000 2.634 391 G HA2 0.073 4.035 3.960 0.004 0.000 0.255 391 G HA3 0.073 4.035 3.960 0.004 0.000 0.255 391 G C 0.416 175.314 174.900 -0.005 0.000 1.205 391 G CA -0.374 44.717 45.100 -0.016 0.000 0.884 391 G HN 0.912 nan 8.290 nan 0.000 0.549 392 E N -0.502 119.698 120.200 -0.000 0.000 2.012 392 E HA -0.194 4.159 4.350 0.004 0.000 0.197 392 E C 2.495 179.111 176.600 0.027 0.000 1.007 392 E CA 1.515 57.923 56.400 0.014 0.000 0.816 392 E CB -0.155 29.551 29.700 0.011 0.000 0.762 392 E HN 0.529 nan 8.360 nan 0.000 0.451 393 I N 1.233 121.814 120.570 0.019 0.000 2.361 393 I HA -0.232 3.941 4.170 0.004 0.000 0.251 393 I C 1.877 178.013 176.117 0.032 0.000 1.133 393 I CA 1.045 62.358 61.300 0.021 0.000 1.413 393 I CB -0.291 37.715 38.000 0.009 0.000 1.073 393 I HN 0.023 nan 8.210 nan 0.000 0.424 394 D N 1.191 121.607 120.400 0.026 0.000 2.144 394 D HA -0.123 4.520 4.640 0.004 0.000 0.199 394 D C 2.345 178.677 176.300 0.054 0.000 0.984 394 D CA 1.594 55.615 54.000 0.035 0.000 0.834 394 D CB -0.002 40.803 40.800 0.008 0.000 0.955 394 D HN 0.414 nan 8.370 nan 0.000 0.465 395 A N 0.472 123.316 122.820 0.040 0.000 1.969 395 A HA -0.138 4.185 4.320 0.004 0.000 0.218 395 A C 2.102 179.734 177.584 0.081 0.000 1.169 395 A CA 1.100 53.161 52.037 0.039 0.000 0.635 395 A CB -0.181 18.848 19.000 0.049 0.000 0.810 395 A HN 0.088 nan 8.150 nan 0.000 0.445 396 M N -1.141 118.514 119.600 0.091 0.000 2.248 396 M HA 0.045 4.527 4.480 0.004 0.000 0.265 396 M C 1.868 178.229 176.300 0.102 0.000 1.079 396 M CA 1.213 56.572 55.300 0.099 0.000 1.150 396 M CB -1.205 31.450 32.600 0.092 0.000 1.366 396 M HN 0.514 nan 8.290 nan 0.000 0.433 397 E N -0.425 119.832 120.200 0.096 0.000 2.097 397 E HA -0.245 4.108 4.350 0.004 0.000 0.196 397 E C 1.770 178.433 176.600 0.105 0.000 1.000 397 E CA 1.596 58.048 56.400 0.087 0.000 0.804 397 E CB -0.217 29.530 29.700 0.078 0.000 0.740 397 E HN 0.352 nan 8.360 nan 0.000 0.454 398 F N 0.312 120.260 119.950 -0.003 0.000 2.186 398 F HA -0.135 4.394 4.527 0.004 0.000 0.299 398 F C 1.906 177.696 175.800 -0.015 0.000 1.090 398 F CA 0.972 58.965 58.000 -0.012 0.000 1.307 398 F CB 0.083 39.068 39.000 -0.026 0.000 1.019 398 F HN 0.039 nan 8.300 nan 0.000 0.489 399 L N -0.344 120.963 121.223 0.139 0.000 2.072 399 L HA -0.166 4.177 4.340 0.004 0.000 0.205 399 L C 2.218 179.096 176.870 0.014 0.000 1.079 399 L CA 1.651 56.527 54.840 0.060 0.000 0.752 399 L CB -0.516 41.575 42.059 0.053 0.000 0.906 399 L HN 0.172 nan 8.230 nan 0.000 0.436 400 I N -0.081 120.509 120.570 0.034 0.000 2.333 400 I HA -0.232 3.941 4.170 0.004 0.000 0.246 400 I C 1.924 178.040 176.117 -0.002 0.000 1.106 400 I CA 0.844 62.169 61.300 0.041 0.000 1.411 400 I CB -0.356 37.699 38.000 0.093 0.000 1.082 400 I HN 0.240 nan 8.210 nan 0.000 0.420 401 N N 0.758 119.434 118.700 -0.040 0.000 2.364 401 N HA -0.138 4.605 4.740 0.004 0.000 0.183 401 N C 1.537 176.970 175.510 -0.129 0.000 1.022 401 N CA 0.999 54.002 53.050 -0.078 0.000 0.883 401 N CB -0.099 38.327 38.487 -0.101 0.000 0.965 401 N HN 0.248 nan 8.380 nan 0.000 0.438 402 K N -0.150 120.143 120.400 -0.178 0.000 2.361 402 K HA 0.235 4.558 4.320 0.004 0.000 0.194 402 K C 1.268 177.825 176.600 -0.071 0.000 1.032 402 K CA 0.138 56.320 56.287 -0.176 0.000 1.048 402 K CB 0.506 32.829 32.500 -0.294 0.000 0.842 402 K HN 0.244 nan 8.250 nan 0.000 0.526 403 L N -0.111 121.091 121.223 -0.036 0.000 2.463 403 L HA 0.180 4.522 4.340 0.004 0.000 0.219 403 L C 1.404 178.277 176.870 0.004 0.000 1.088 403 L CA 0.054 54.896 54.840 0.003 0.000 0.849 403 L CB 0.069 42.145 42.059 0.028 0.000 1.012 403 L HN -0.128 nan 8.230 nan 0.000 0.468 404 A N -0.258 122.559 122.820 -0.004 0.000 2.604 404 A HA 0.217 4.539 4.320 0.004 0.000 0.248 404 A C 1.305 178.884 177.584 -0.010 0.000 1.466 404 A CA 0.511 52.546 52.037 -0.004 0.000 1.222 404 A CB -0.480 18.521 19.000 0.000 0.000 0.945 404 A HN 0.440 nan 8.150 nan 0.000 0.600 405 M N -1.374 118.221 119.600 -0.008 0.000 2.075 405 M HA 0.082 4.564 4.480 0.004 0.000 0.358 405 M C 0.531 176.832 176.300 0.002 0.000 0.855 405 M CA 0.901 56.195 55.300 -0.009 0.000 1.148 405 M CB 1.030 33.617 32.600 -0.021 0.000 2.163 405 M HN 0.534 nan 8.290 nan 0.000 0.734 406 T N -2.338 112.222 114.554 0.010 0.000 2.618 406 T HA 0.481 4.833 4.350 0.004 0.000 0.255 406 T C 0.014 174.729 174.700 0.024 0.000 0.988 406 T CA -0.783 61.329 62.100 0.020 0.000 1.221 406 T CB 2.117 71.006 68.868 0.034 0.000 1.674 406 T HN -0.147 nan 8.240 nan 0.000 0.448 407 K N -0.070 120.351 120.400 0.035 0.000 4.564 407 K HA 0.577 4.900 4.320 0.004 0.000 0.234 407 K C 1.248 177.880 176.600 0.053 0.000 1.062 407 K CA 0.309 56.618 56.287 0.038 0.000 1.948 407 K CB 0.195 32.714 32.500 0.031 0.000 2.935 407 K HN 0.672 nan 8.250 nan 0.000 0.681 408 T N -0.827 113.765 114.554 0.063 0.000 3.010 408 T HA 0.089 4.442 4.350 0.004 0.000 0.252 408 T C 1.216 175.979 174.700 0.105 0.000 0.963 408 T CA -0.207 61.940 62.100 0.080 0.000 0.952 408 T CB -0.051 68.859 68.868 0.069 0.000 1.182 408 T HN 0.122 nan 8.240 nan 0.000 0.495 409 N N 1.782 120.547 118.700 0.108 0.000 2.354 409 N HA -0.079 4.664 4.740 0.004 0.000 0.179 409 N C 0.744 176.398 175.510 0.240 0.000 1.021 409 N CA 0.970 54.118 53.050 0.162 0.000 0.887 409 N CB -0.040 38.524 38.487 0.129 0.000 0.974 409 N HN 0.312 nan 8.380 nan 0.000 0.437 410 D N 0.198 120.703 120.400 0.175 0.000 2.317 410 D HA -0.094 4.549 4.640 0.004 0.000 0.211 410 D C 1.047 177.459 176.300 0.187 0.000 0.966 410 D CA 0.451 54.563 54.000 0.187 0.000 0.876 410 D CB -0.306 40.555 40.800 0.103 0.000 0.927 410 D HN 0.218 nan 8.370 nan 0.000 0.519 411 D N -0.729 119.774 120.400 0.171 0.000 2.228 411 D HA -0.157 4.485 4.640 0.004 0.000 0.203 411 D C 1.251 177.683 176.300 0.220 0.000 0.988 411 D CA 0.695 54.791 54.000 0.160 0.000 0.864 411 D CB 0.027 40.918 40.800 0.151 0.000 0.928 411 D HN 0.131 nan 8.370 nan 0.000 0.469 412 F N -1.672 118.318 119.950 0.066 0.000 2.553 412 F HA 0.185 4.715 4.527 0.004 0.000 0.282 412 F C 1.530 177.315 175.800 -0.025 0.000 1.089 412 F CA 0.005 58.004 58.000 -0.001 0.000 1.411 412 F CB -0.049 38.915 39.000 -0.060 0.000 1.125 412 F HN -0.165 nan 8.300 nan 0.000 0.610 413 F N 0.631 120.670 119.950 0.148 0.000 2.407 413 F HA -0.058 4.472 4.527 0.004 0.000 0.299 413 F C 2.102 177.900 175.800 -0.002 0.000 1.097 413 F CA 1.443 59.482 58.000 0.065 0.000 1.422 413 F CB -0.074 38.973 39.000 0.079 0.000 1.067 413 F HN 0.011 nan 8.300 nan 0.000 0.539 414 E N -1.471 118.825 120.200 0.161 0.000 2.332 414 E HA 0.121 4.474 4.350 0.004 0.000 0.202 414 E C 0.394 176.997 176.600 0.005 0.000 0.877 414 E CA 0.131 56.577 56.400 0.077 0.000 0.979 414 E CB 0.324 30.068 29.700 0.074 0.000 0.969 414 E HN -0.047 nan 8.360 nan 0.000 0.495 415 M N 1.390 120.981 119.600 -0.015 0.000 3.347 415 M HA 0.299 4.782 4.480 0.004 0.000 0.260 415 M C 0.010 176.228 176.300 -0.136 0.000 1.362 415 M CA 0.154 55.424 55.300 -0.049 0.000 1.497 415 M CB -0.144 32.446 32.600 -0.018 0.000 1.080 415 M HN 0.241 nan 8.290 nan 0.000 0.592 416 M N -1.281 118.221 119.600 -0.163 0.000 1.784 416 M HA 0.398 4.881 4.480 0.004 0.000 0.334 416 M C 0.206 176.419 176.300 -0.145 0.000 0.867 416 M CA 0.014 55.169 55.300 -0.241 0.000 1.132 416 M CB 0.907 33.217 32.600 -0.485 0.000 2.208 416 M HN 0.193 nan 8.290 nan 0.000 0.787 417 K N 0.000 120.342 120.400 -0.096 0.000 2.780 417 K HA 0.000 4.323 4.320 0.004 0.000 0.191 417 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 417 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543