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 1xpr_1_E 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 XXXXLTGGVD 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 N N 1.016 119.698 118.700 -0.030 0.000 2.470 2 N HA 0.232 4.973 4.740 0.002 0.000 0.268 2 N C 0.316 175.833 175.510 0.011 0.000 1.136 2 N CA -0.226 52.839 53.050 0.024 0.000 0.961 2 N CB 1.432 39.929 38.487 0.017 0.000 1.067 2 N HN 0.602 nan 8.380 nan 0.000 0.468 3 L N 4.142 125.387 121.223 0.037 0.000 1.976 3 L HA -0.148 4.193 4.340 0.002 0.000 0.209 3 L C 2.503 179.375 176.870 0.003 0.000 1.071 3 L CA 1.844 56.686 54.840 0.003 0.000 0.746 3 L CB -0.895 41.173 42.059 0.015 0.000 0.890 3 L HN 0.671 nan 8.230 nan 0.000 0.432 4 T N -1.557 113.012 114.554 0.024 0.000 2.881 4 T HA -0.216 4.135 4.350 0.002 0.000 0.270 4 T C 1.808 176.511 174.700 0.005 0.000 1.068 4 T CA 1.599 63.710 62.100 0.017 0.000 1.131 4 T CB -0.240 68.649 68.868 0.035 0.000 0.871 4 T HN 0.517 nan 8.240 nan 0.000 0.479 5 E N -0.427 119.775 120.200 0.003 0.000 2.158 5 E HA 0.018 4.369 4.350 0.002 0.000 0.191 5 E C 2.089 178.675 176.600 -0.023 0.000 0.982 5 E CA 0.511 56.905 56.400 -0.010 0.000 0.823 5 E CB -0.092 29.601 29.700 -0.012 0.000 0.766 5 E HN 0.465 nan 8.360 nan 0.000 0.468 6 L N 0.558 121.763 121.223 -0.030 0.000 2.179 6 L HA -0.062 4.279 4.340 0.002 0.000 0.208 6 L C 1.930 178.780 176.870 -0.034 0.000 1.096 6 L CA 1.021 55.835 54.840 -0.044 0.000 0.779 6 L CB 0.108 42.129 42.059 -0.064 0.000 0.922 6 L HN -0.051 nan 8.230 nan 0.000 0.443 7 K N -0.906 119.478 120.400 -0.026 0.000 2.365 7 K HA -0.022 4.299 4.320 0.002 0.000 0.197 7 K C 1.398 177.985 176.600 -0.023 0.000 1.042 7 K CA 0.392 56.666 56.287 -0.022 0.000 0.987 7 K CB 0.076 32.566 32.500 -0.018 0.000 0.779 7 K HN 0.223 nan 8.250 nan 0.000 0.484 8 N N 1.024 119.712 118.700 -0.021 0.000 2.282 8 N HA -0.024 4.717 4.740 0.002 0.000 0.185 8 N C -0.298 175.200 175.510 -0.021 0.000 1.099 8 N CA 0.337 53.374 53.050 -0.021 0.000 0.878 8 N CB 0.546 39.023 38.487 -0.017 0.000 0.993 8 N HN 0.151 nan 8.380 nan 0.000 0.481 9 T N 0.749 115.290 114.554 -0.022 0.000 2.918 9 T HA 0.293 4.644 4.350 0.002 0.000 0.302 9 T C -2.572 172.116 174.700 -0.020 0.000 1.045 9 T CA -1.370 60.717 62.100 -0.022 0.000 1.114 9 T CB 0.799 69.652 68.868 -0.025 0.000 0.965 9 T HN -0.035 nan 8.240 nan 0.000 0.540 10 P HA 0.075 nan 4.420 nan 0.000 0.265 10 P C 1.120 178.410 177.300 -0.015 0.000 1.187 10 P CA -0.324 62.766 63.100 -0.016 0.000 0.766 10 P CB 0.323 32.014 31.700 -0.014 0.000 0.820 11 V N 2.043 121.949 119.914 -0.014 0.000 2.407 11 V HA -0.246 3.875 4.120 0.002 0.000 0.248 11 V C 2.236 178.324 176.094 -0.010 0.000 1.055 11 V CA 2.484 64.777 62.300 -0.012 0.000 1.049 11 V CB -1.581 30.236 31.823 -0.011 0.000 0.662 11 V HN 0.682 nan 8.190 nan 0.000 0.455 12 S N 0.575 116.269 115.700 -0.010 0.000 2.383 12 S HA -0.189 4.282 4.470 0.002 0.000 0.227 12 S C 1.637 176.231 174.600 -0.009 0.000 1.026 12 S CA 1.302 59.497 58.200 -0.008 0.000 0.981 12 S CB -0.503 62.693 63.200 -0.008 0.000 0.818 12 S HN 0.716 nan 8.310 nan 0.000 0.472 13 E N 0.507 120.700 120.200 -0.011 0.000 2.463 13 E HA 0.235 4.586 4.350 0.002 0.000 0.191 13 E C 1.096 177.686 176.600 -0.016 0.000 1.083 13 E CA 0.041 56.433 56.400 -0.013 0.000 0.872 13 E CB -0.082 29.610 29.700 -0.014 0.000 0.966 13 E HN 0.560 nan 8.360 nan 0.000 0.491 14 L N -0.676 120.538 121.223 -0.015 0.000 2.577 14 L HA 0.129 4.470 4.340 0.002 0.000 0.225 14 L C 1.954 178.817 176.870 -0.012 0.000 1.053 14 L CA 0.117 54.946 54.840 -0.018 0.000 0.866 14 L CB 0.218 42.266 42.059 -0.019 0.000 1.132 14 L HN 0.117 nan 8.230 nan 0.000 0.486 15 I N 0.303 120.869 120.570 -0.007 0.000 2.252 15 I HA -0.231 3.940 4.170 0.002 0.000 0.245 15 I C 2.610 178.726 176.117 -0.001 0.000 1.102 15 I CA 1.921 63.219 61.300 -0.002 0.000 1.385 15 I CB -0.389 37.611 38.000 -0.000 0.000 1.064 15 I HN 0.354 nan 8.210 nan 0.000 0.414 16 T N -0.366 114.186 114.554 -0.003 0.000 2.821 16 T HA -0.159 4.192 4.350 0.002 0.000 0.267 16 T C 1.878 176.576 174.700 -0.003 0.000 1.046 16 T CA 0.864 62.962 62.100 -0.002 0.000 1.139 16 T CB -0.601 68.265 68.868 -0.004 0.000 0.871 16 T HN 0.298 nan 8.240 nan 0.000 0.454 17 L N 0.944 122.162 121.223 -0.008 0.000 2.217 17 L HA 0.273 4.614 4.340 0.002 0.000 0.211 17 L C 2.606 179.473 176.870 -0.006 0.000 1.107 17 L CA 1.190 56.023 54.840 -0.011 0.000 0.783 17 L CB -0.486 41.558 42.059 -0.024 0.000 0.919 17 L HN 0.453 nan 8.230 nan 0.000 0.442 18 G N -1.456 107.341 108.800 -0.004 0.000 2.551 18 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 18 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 18 G C 1.312 176.219 174.900 0.012 0.000 1.137 18 G CA 0.161 45.264 45.100 0.004 0.000 0.798 18 G HN 0.389 nan 8.290 nan 0.000 0.536 19 E N 0.750 120.956 120.200 0.009 0.000 2.208 19 E HA -0.029 4.322 4.350 0.002 0.000 0.193 19 E C 1.056 177.664 176.600 0.013 0.000 0.988 19 E CA 0.206 56.613 56.400 0.011 0.000 0.828 19 E CB 0.074 29.779 29.700 0.007 0.000 0.763 19 E HN 0.224 nan 8.360 nan 0.000 0.478 20 N N -0.006 118.703 118.700 0.015 0.000 2.441 20 N HA 0.066 4.807 4.740 0.002 0.000 0.225 20 N C 0.577 176.105 175.510 0.030 0.000 1.208 20 N CA 0.534 53.595 53.050 0.019 0.000 0.847 20 N CB 0.414 38.911 38.487 0.017 0.000 1.121 20 N HN 0.271 nan 8.380 nan 0.000 0.479 21 M N -2.538 117.080 119.600 0.031 0.000 2.188 21 M HA 0.205 4.686 4.480 0.002 0.000 0.310 21 M C 1.140 177.457 176.300 0.027 0.000 0.993 21 M CA 0.237 55.562 55.300 0.041 0.000 1.127 21 M CB 1.480 34.115 32.600 0.060 0.000 1.927 21 M HN 0.193 nan 8.290 nan 0.000 0.655 22 G N 0.738 109.551 108.800 0.021 0.000 3.345 22 G HA2 -0.057 3.904 3.960 0.002 0.000 0.199 22 G HA3 -0.057 3.904 3.960 0.002 0.000 0.199 22 G C -0.306 174.604 174.900 0.016 0.000 1.057 22 G CA -0.758 44.352 45.100 0.016 0.000 0.865 22 G HN 0.137 nan 8.290 nan 0.000 0.449 23 L N 2.197 123.431 121.223 0.019 0.000 2.418 23 L HA 0.509 4.850 4.340 0.002 0.000 0.274 23 L C 0.889 177.769 176.870 0.016 0.000 1.135 23 L CA 0.232 55.084 54.840 0.020 0.000 0.870 23 L CB 1.101 43.175 42.059 0.025 0.000 1.154 23 L HN 0.248 nan 8.230 nan 0.000 0.462 24 E N 1.668 121.877 120.200 0.015 0.000 2.444 24 E HA 0.096 4.447 4.350 0.002 0.000 0.191 24 E C -0.533 176.074 176.600 0.012 0.000 1.041 24 E CA -0.014 56.393 56.400 0.012 0.000 0.883 24 E CB -0.046 29.660 29.700 0.010 0.000 1.024 24 E HN 0.599 nan 8.360 nan 0.000 0.470 25 N N 0.995 119.703 118.700 0.015 0.000 2.621 25 N HA 0.182 4.923 4.740 0.002 0.000 0.271 25 N C -0.433 175.088 175.510 0.019 0.000 1.181 25 N CA -0.208 52.851 53.050 0.015 0.000 0.805 25 N CB 0.791 39.287 38.487 0.015 0.000 1.351 25 N HN 0.014 nan 8.380 nan 0.000 0.539 26 L N 0.029 121.261 121.223 0.016 0.000 3.284 26 L HA 0.323 4.664 4.340 0.002 0.000 0.294 26 L C 1.937 178.814 176.870 0.013 0.000 1.183 26 L CA 0.213 55.064 54.840 0.018 0.000 1.056 26 L CB 0.243 42.313 42.059 0.018 0.000 1.513 26 L HN 0.487 nan 8.230 nan 0.000 0.601 27 A N 0.478 123.303 122.820 0.009 0.000 1.930 27 A HA -0.071 4.250 4.320 0.002 0.000 0.217 27 A C 2.171 179.758 177.584 0.004 0.000 1.175 27 A CA 1.124 53.164 52.037 0.005 0.000 0.627 27 A CB -0.183 18.819 19.000 0.003 0.000 0.815 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 R N -0.474 120.029 120.500 0.005 0.000 2.275 28 R HA 0.110 4.451 4.340 0.002 0.000 0.199 28 R C 0.735 177.037 176.300 0.003 0.000 0.989 28 R CA 0.466 56.568 56.100 0.003 0.000 1.016 28 R CB -0.502 29.800 30.300 0.003 0.000 0.918 28 R HN 0.815 nan 8.270 nan 0.000 0.473 29 M N -0.363 119.241 119.600 0.007 0.000 2.471 29 M HA 0.414 4.895 4.480 0.002 0.000 0.309 29 M C 0.155 176.458 176.300 0.006 0.000 1.186 29 M CA -0.699 54.606 55.300 0.008 0.000 1.008 29 M CB 1.216 33.827 32.600 0.018 0.000 1.551 29 M HN -0.378 nan 8.290 nan 0.000 0.477 30 R N 1.663 122.165 120.500 0.003 0.000 2.734 30 R HA 0.065 4.406 4.340 0.002 0.000 0.266 30 R C 0.922 177.226 176.300 0.006 0.000 1.044 30 R CA 0.146 56.246 56.100 -0.001 0.000 1.128 30 R CB 0.537 30.832 30.300 -0.007 0.000 1.010 30 R HN 0.857 nan 8.270 nan 0.000 0.461 31 K N 1.746 122.146 120.400 -0.000 0.000 2.063 31 K HA -0.263 4.058 4.320 0.002 0.000 0.208 31 K C 1.526 178.133 176.600 0.011 0.000 1.048 31 K CA 1.736 58.024 56.287 0.002 0.000 0.928 31 K CB 0.206 32.701 32.500 -0.008 0.000 0.713 31 K HN 0.302 nan 8.250 nan 0.000 0.442 32 Q N 0.965 120.770 119.800 0.008 0.000 2.124 32 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 32 Q C 1.533 177.561 176.000 0.047 0.000 0.977 32 Q CA 1.608 57.422 55.803 0.019 0.000 0.850 32 Q CB -0.066 28.674 28.738 0.004 0.000 0.901 32 Q HN 0.360 nan 8.270 nan 0.000 0.429 33 D N -0.768 119.656 120.400 0.039 0.000 2.277 33 D HA -0.028 4.613 4.640 0.002 0.000 0.208 33 D C 1.688 178.055 176.300 0.112 0.000 0.962 33 D CA 0.501 54.540 54.000 0.065 0.000 0.865 33 D CB 0.203 41.021 40.800 0.029 0.000 0.939 33 D HN 0.297 nan 8.370 nan 0.000 0.510 34 I N 0.772 121.385 120.570 0.072 0.000 2.163 34 I HA -0.219 3.952 4.170 0.002 0.000 0.240 34 I C 2.395 178.551 176.117 0.065 0.000 1.081 34 I CA 0.711 62.047 61.300 0.061 0.000 1.353 34 I CB -0.130 37.887 38.000 0.028 0.000 1.054 34 I HN -0.102 nan 8.210 nan 0.000 0.407 35 I N 0.262 120.862 120.570 0.051 0.000 2.194 35 I HA -0.352 3.819 4.170 0.002 0.000 0.246 35 I C 2.496 178.625 176.117 0.020 0.000 1.093 35 I CA 1.615 62.925 61.300 0.017 0.000 1.355 35 I CB -0.442 37.560 38.000 0.004 0.000 1.046 35 I HN 0.166 nan 8.210 nan 0.000 0.413 36 F N 1.696 121.615 119.950 -0.052 0.000 2.126 36 F HA -0.287 4.241 4.527 0.002 0.000 0.299 36 F C 2.405 178.219 175.800 0.023 0.000 1.096 36 F CA 1.601 59.578 58.000 -0.038 0.000 1.255 36 F CB -0.296 38.728 39.000 0.040 0.000 0.997 36 F HN 0.022 nan 8.300 nan 0.000 0.479 37 A N 0.202 123.055 122.820 0.056 0.000 1.968 37 A HA -0.044 4.278 4.320 0.002 0.000 0.217 37 A C 2.065 179.625 177.584 -0.039 0.000 1.169 37 A CA 1.319 53.349 52.037 -0.012 0.000 0.638 37 A CB -0.843 18.204 19.000 0.078 0.000 0.812 37 A HN 0.380 nan 8.150 nan 0.000 0.446 38 I N -0.276 120.272 120.570 -0.038 0.000 2.493 38 I HA -0.146 4.025 4.170 0.002 0.000 0.254 38 I C 2.115 178.195 176.117 -0.062 0.000 1.160 38 I CA 1.042 62.314 61.300 -0.046 0.000 1.445 38 I CB -1.244 36.718 38.000 -0.062 0.000 1.086 38 I HN 0.280 nan 8.210 nan 0.000 0.433 39 L N 0.130 121.277 121.223 -0.128 0.000 2.202 39 L HA -0.048 4.293 4.340 0.002 0.000 0.205 39 L C 2.548 179.459 176.870 0.070 0.000 1.083 39 L CA 0.766 55.535 54.840 -0.118 0.000 0.790 39 L CB -0.435 41.328 42.059 -0.494 0.000 0.942 39 L HN 0.092 nan 8.230 nan 0.000 0.452 40 K N 0.244 120.627 120.400 -0.028 0.000 2.057 40 K HA -0.156 4.165 4.320 0.002 0.000 0.206 40 K C 1.301 177.916 176.600 0.025 0.000 1.050 40 K CA 1.160 57.448 56.287 0.001 0.000 0.935 40 K CB 0.197 32.565 32.500 -0.221 0.000 0.715 40 K HN 0.091 nan 8.250 nan 0.000 0.439 41 Q N -0.481 119.335 119.800 0.027 0.000 2.247 41 Q HA 0.036 4.377 4.340 0.002 0.000 0.234 41 Q C -0.236 175.830 176.000 0.110 0.000 0.899 41 Q CA 0.286 56.117 55.803 0.047 0.000 0.951 41 Q CB 0.408 29.168 28.738 0.036 0.000 1.057 41 Q HN 0.314 nan 8.270 nan 0.000 0.444 42 H N -2.229 116.845 119.070 0.006 0.000 3.627 42 H HA 0.320 4.877 4.556 0.002 0.000 0.262 42 H C 0.350 175.699 175.328 0.035 0.000 1.166 42 H CA 0.553 56.608 56.048 0.013 0.000 1.122 42 H CB 0.761 30.524 29.762 0.003 0.000 1.787 42 H HN 0.246 nan 8.280 nan 0.000 0.783 43 A N 0.731 123.610 122.820 0.099 0.000 2.238 43 A HA 0.066 4.387 4.320 0.002 0.000 0.208 43 A C 1.721 179.315 177.584 0.016 0.000 1.177 43 A CA 0.123 52.216 52.037 0.093 0.000 0.804 43 A CB -0.060 19.003 19.000 0.105 0.000 0.823 43 A HN 0.040 nan 8.150 nan 0.000 0.482 44 K N 0.378 120.755 120.400 -0.038 0.000 2.487 44 K HA 0.108 4.429 4.320 0.002 0.000 0.192 44 K C 0.941 177.500 176.600 -0.069 0.000 1.027 44 K CA 0.243 56.499 56.287 -0.052 0.000 1.054 44 K CB -0.141 32.323 32.500 -0.060 0.000 0.824 44 K HN 0.386 nan 8.250 nan 0.000 0.510 45 S N -0.390 115.252 115.700 -0.098 0.000 2.646 45 S HA 0.468 4.939 4.470 0.002 0.000 0.273 45 S C 1.001 175.593 174.600 -0.014 0.000 1.168 45 S CA -0.277 57.871 58.200 -0.088 0.000 1.013 45 S CB 0.712 63.816 63.200 -0.160 0.000 1.098 45 S HN 0.281 nan 8.310 nan 0.000 0.544 46 G N 0.016 108.817 108.800 0.001 0.000 3.022 46 G HA2 0.199 4.160 3.960 0.002 0.000 0.157 46 G HA3 0.199 4.160 3.960 0.002 0.000 0.157 46 G C -0.516 174.422 174.900 0.064 0.000 1.691 46 G CA -0.121 44.996 45.100 0.028 0.000 1.079 46 G HN 0.681 nan 8.290 nan 0.000 0.549 47 E N 0.171 120.415 120.200 0.073 0.000 2.311 47 E HA 0.169 4.520 4.350 0.002 0.000 0.198 47 E C -0.381 176.272 176.600 0.088 0.000 1.115 47 E CA -0.084 56.396 56.400 0.132 0.000 1.140 47 E CB 0.541 30.339 29.700 0.164 0.000 1.204 47 E HN 0.313 nan 8.360 nan 0.000 0.446 48 D N 0.618 121.050 120.400 0.054 0.000 3.060 48 D HA 0.147 4.788 4.640 0.002 0.000 0.245 48 D C -0.798 175.547 176.300 0.074 0.000 1.274 48 D CA -0.005 53.990 54.000 -0.008 0.000 0.864 48 D CB -0.144 40.673 40.800 0.029 0.000 1.073 48 D HN 0.148 nan 8.370 nan 0.000 0.473 49 I N 1.263 121.944 120.570 0.186 0.000 2.560 49 I HA 0.259 4.430 4.170 0.002 0.000 0.278 49 I C -0.831 175.590 176.117 0.507 0.000 1.089 49 I CA -0.516 60.943 61.300 0.265 0.000 1.086 49 I CB 0.967 39.119 38.000 0.253 0.000 1.202 49 I HN -0.123 nan 8.210 nan 0.000 0.471 50 F N 2.901 122.877 119.950 0.042 0.000 2.508 50 F HA 0.815 5.343 4.527 0.002 0.000 0.325 50 F C 0.789 176.605 175.800 0.027 0.000 1.090 50 F CA -0.921 57.102 58.000 0.037 0.000 0.945 50 F CB 2.478 41.495 39.000 0.028 0.000 1.156 50 F HN 0.385 nan 8.300 nan 0.000 0.463 51 G N 1.681 110.557 108.800 0.128 0.000 2.642 51 G HA2 0.631 4.592 3.960 0.002 0.000 0.293 51 G HA3 0.631 4.592 3.960 0.002 0.000 0.293 51 G C -2.366 172.556 174.900 0.036 0.000 1.341 51 G CA -0.666 44.481 45.100 0.077 0.000 0.916 51 G HN 0.661 nan 8.290 nan 0.000 0.474 52 D N -2.008 118.417 120.400 0.042 0.000 2.615 52 D HA 0.762 5.403 4.640 0.002 0.000 0.267 52 D C -0.094 176.231 176.300 0.042 0.000 1.236 52 D CA -0.294 53.722 54.000 0.027 0.000 0.839 52 D CB 1.600 42.422 40.800 0.036 0.000 1.380 52 D HN 1.298 nan 8.370 nan 0.000 0.433 53 G N -1.218 107.603 108.800 0.035 0.000 2.328 53 G HA2 0.423 4.384 3.960 0.002 0.000 0.299 53 G HA3 0.423 4.384 3.960 0.002 0.000 0.299 53 G C -1.702 173.230 174.900 0.054 0.000 1.435 53 G CA -0.824 44.320 45.100 0.073 0.000 0.865 53 G HN 0.651 nan 8.290 nan 0.000 0.601 54 V N 0.992 120.977 119.914 0.118 0.000 2.488 54 V HA 0.434 4.555 4.120 0.002 0.000 0.277 54 V C 0.673 176.759 176.094 -0.013 0.000 1.046 54 V CA -0.519 61.799 62.300 0.030 0.000 0.986 54 V CB 1.198 33.027 31.823 0.011 0.000 0.989 54 V HN 0.783 nan 8.190 nan 0.000 0.475 55 L N 4.891 126.079 121.223 -0.058 0.000 2.416 55 L HA 0.331 4.672 4.340 0.002 0.000 0.272 55 L C 0.242 177.069 176.870 -0.072 0.000 1.161 55 L CA 0.729 55.532 54.840 -0.061 0.000 0.845 55 L CB 0.564 42.570 42.059 -0.088 0.000 1.119 55 L HN 0.817 nan 8.230 nan 0.000 0.464 56 E N 5.708 125.881 120.200 -0.045 0.000 2.267 56 E HA 0.286 4.637 4.350 0.002 0.000 0.248 56 E C -1.074 175.482 176.600 -0.074 0.000 0.899 56 E CA -0.530 55.840 56.400 -0.049 0.000 0.764 56 E CB 0.731 30.423 29.700 -0.014 0.000 1.227 56 E HN 0.650 nan 8.360 nan 0.000 0.421 57 I N 5.624 126.131 120.570 -0.106 0.000 2.471 57 I HA 0.096 4.267 4.170 0.002 0.000 0.286 57 I C 0.673 176.689 176.117 -0.168 0.000 1.079 57 I CA -0.077 61.127 61.300 -0.159 0.000 1.398 57 I CB 0.498 38.423 38.000 -0.126 0.000 1.403 57 I HN 0.433 nan 8.210 nan 0.000 0.530 58 L N 5.087 126.133 121.223 -0.294 0.000 2.682 58 L HA 0.149 4.490 4.340 0.002 0.000 0.209 58 L C 1.255 178.000 176.870 -0.208 0.000 1.195 58 L CA -0.430 54.239 54.840 -0.284 0.000 0.869 58 L CB 0.137 41.897 42.059 -0.498 0.000 1.599 58 L HN 0.494 nan 8.230 nan 0.000 0.518 59 Q N -0.373 119.345 119.800 -0.137 0.000 2.472 59 Q HA -0.046 4.295 4.340 0.002 0.000 0.208 59 Q C -0.254 175.743 176.000 -0.005 0.000 0.958 59 Q CA 0.938 56.715 55.803 -0.043 0.000 0.932 59 Q CB 0.191 28.932 28.738 0.004 0.000 1.007 59 Q HN 0.401 nan 8.270 nan 0.000 0.508 60 D N -1.753 118.637 120.400 -0.017 0.000 2.696 60 D HA 0.268 4.910 4.640 0.002 0.000 0.269 60 D C 0.640 177.051 176.300 0.184 0.000 1.319 60 D CA 0.522 54.612 54.000 0.149 0.000 0.826 60 D CB 0.815 41.841 40.800 0.376 0.000 1.086 60 D HN 0.237 nan 8.370 nan 0.000 0.481 61 G N 1.905 110.712 108.800 0.011 0.000 3.757 61 G HA2 -0.309 3.652 3.960 0.002 0.000 0.215 61 G HA3 -0.309 3.652 3.960 0.002 0.000 0.215 61 G C 0.408 175.277 174.900 -0.052 0.000 1.411 61 G CA -0.022 45.088 45.100 0.016 0.000 0.896 61 G HN 0.404 nan 8.290 nan 0.000 0.581 62 F N 2.330 122.220 119.950 -0.100 0.000 2.602 62 F HA 0.564 5.092 4.527 0.001 0.000 0.367 62 F C 0.784 176.383 175.800 -0.334 0.000 1.126 62 F CA -0.107 57.743 58.000 -0.250 0.000 1.321 62 F CB 0.498 39.395 39.000 -0.171 0.000 1.094 62 F HN 0.611 nan 8.300 nan 0.000 0.594 63 G N 2.224 110.707 108.800 -0.529 0.000 2.816 63 G HA2 0.707 4.668 3.960 0.002 0.000 0.288 63 G HA3 0.707 4.668 3.960 0.002 0.000 0.288 63 G C -2.169 172.302 174.900 -0.716 0.000 1.334 63 G CA -1.047 43.745 45.100 -0.514 0.000 0.978 63 G HN 0.607 nan 8.290 nan 0.000 0.493 64 F N -0.904 118.958 119.950 -0.145 0.000 2.578 64 F HA 0.463 4.990 4.527 0.001 0.000 0.311 64 F C -0.013 175.748 175.800 -0.064 0.000 1.094 64 F CA -0.664 57.280 58.000 -0.092 0.000 0.923 64 F CB 2.425 41.366 39.000 -0.099 0.000 1.230 64 F HN 0.098 nan 8.300 nan 0.000 0.450 65 L N 4.136 125.460 121.223 0.168 0.000 2.282 65 L HA 0.450 4.791 4.340 0.002 0.000 0.287 65 L C -0.240 176.712 176.870 0.136 0.000 1.075 65 L CA -0.510 54.393 54.840 0.105 0.000 0.839 65 L CB 0.262 42.362 42.059 0.068 0.000 1.219 65 L HN 0.473 nan 8.230 nan 0.000 0.434 66 R N 1.592 122.184 120.500 0.152 0.000 2.410 66 R HA 0.280 4.621 4.340 0.002 0.000 0.288 66 R C 0.073 176.525 176.300 0.254 0.000 1.051 66 R CA -0.228 55.995 56.100 0.204 0.000 1.021 66 R CB 1.276 31.738 30.300 0.269 0.000 1.032 66 R HN 0.605 nan 8.270 nan 0.000 0.481 67 S N 0.973 116.744 115.700 0.120 0.000 2.525 67 S HA 0.404 4.875 4.470 0.002 0.000 0.278 67 S C 0.882 175.325 174.600 -0.261 0.000 1.234 67 S CA -0.410 57.792 58.200 0.003 0.000 1.058 67 S CB 1.896 65.086 63.200 -0.018 0.000 0.983 67 S HN 0.654 nan 8.310 nan 0.000 0.495 68 A N 1.676 124.264 122.820 -0.387 0.000 2.168 68 A HA 0.005 4.326 4.320 0.002 0.000 0.215 68 A C 1.623 178.968 177.584 -0.397 0.000 1.152 68 A CA 1.286 52.871 52.037 -0.754 0.000 0.716 68 A CB -0.959 17.801 19.000 -0.401 0.000 0.794 68 A HN 1.007 nan 8.150 nan 0.000 0.465 69 D N 0.749 121.017 120.400 -0.220 0.000 2.097 69 D HA -0.160 4.481 4.640 0.002 0.000 0.195 69 D C 1.756 177.977 176.300 -0.132 0.000 0.989 69 D CA 1.889 55.809 54.000 -0.133 0.000 0.827 69 D CB -0.078 40.674 40.800 -0.079 0.000 0.966 69 D HN 0.409 nan 8.370 nan 0.000 0.456 70 S N -1.320 114.297 115.700 -0.138 0.000 2.622 70 S HA 0.276 4.747 4.470 0.002 0.000 0.236 70 S C 0.335 174.867 174.600 -0.114 0.000 0.956 70 S CA 0.002 58.142 58.200 -0.100 0.000 0.971 70 S CB -0.115 63.047 63.200 -0.064 0.000 0.782 70 S HN 0.148 nan 8.310 nan 0.000 0.468 71 S N 0.987 116.568 115.700 -0.197 0.000 3.706 71 S HA -0.210 4.261 4.470 0.002 0.000 0.363 71 S C -0.234 174.325 174.600 -0.069 0.000 0.999 71 S CA 0.630 58.722 58.200 -0.180 0.000 1.143 71 S CB -2.358 60.815 63.200 -0.045 0.000 0.902 71 S HN 0.865 nan 8.310 nan 0.000 0.476 72 Y N -3.742 116.560 120.300 0.003 0.000 3.721 72 Y HA -0.259 4.292 4.550 0.002 0.000 0.218 72 Y C 0.661 176.549 175.900 -0.021 0.000 1.188 72 Y CA 0.649 58.747 58.100 -0.003 0.000 1.607 72 Y CB -1.922 36.542 38.460 0.008 0.000 1.496 72 Y HN 0.649 nan 8.280 nan 0.000 0.626 73 L N 1.014 122.266 121.223 0.049 0.000 2.410 73 L HA 0.525 4.866 4.340 0.002 0.000 0.273 73 L C 0.877 177.739 176.870 -0.013 0.000 1.152 73 L CA -0.022 54.823 54.840 0.009 0.000 0.855 73 L CB 0.686 42.734 42.059 -0.019 0.000 1.129 73 L HN 0.336 nan 8.230 nan 0.000 0.463 74 A N 4.369 127.163 122.820 -0.044 0.000 2.484 74 A HA 0.535 4.856 4.320 0.002 0.000 0.268 74 A C 0.347 177.874 177.584 -0.095 0.000 1.114 74 A CA 0.528 52.501 52.037 -0.107 0.000 0.780 74 A CB -0.387 18.527 19.000 -0.143 0.000 1.061 74 A HN 0.877 nan 8.150 nan 0.000 0.505 75 G N 1.932 110.675 108.800 -0.095 0.000 2.949 75 G HA2 0.617 4.578 3.960 0.002 0.000 0.285 75 G HA3 0.617 4.578 3.960 0.002 0.000 0.285 75 G C -2.342 172.560 174.900 0.004 0.000 1.395 75 G CA -0.910 44.165 45.100 -0.041 0.000 0.901 75 G HN 0.284 nan 8.290 nan 0.000 0.519 76 P HA 0.045 nan 4.420 nan 0.000 0.218 76 P C 1.132 178.560 177.300 0.213 0.000 1.152 76 P CA 1.140 64.283 63.100 0.073 0.000 0.826 76 P CB 0.160 31.715 31.700 -0.242 0.000 0.790 77 D N -1.022 119.477 120.400 0.165 0.000 2.378 77 D HA -0.085 4.556 4.640 0.002 0.000 0.222 77 D C -0.072 176.329 176.300 0.168 0.000 0.980 77 D CA 0.546 54.656 54.000 0.184 0.000 0.907 77 D CB -0.772 40.082 40.800 0.090 0.000 0.899 77 D HN 0.145 nan 8.370 nan 0.000 0.527 78 D N 1.265 121.753 120.400 0.147 0.000 2.458 78 D HA 0.105 4.746 4.640 0.002 0.000 0.243 78 D C 0.585 177.066 176.300 0.302 0.000 1.146 78 D CA 0.018 54.105 54.000 0.146 0.000 0.877 78 D CB 1.165 41.962 40.800 -0.005 0.000 1.176 78 D HN 0.194 nan 8.370 nan 0.000 0.461 79 I N 3.083 123.824 120.570 0.286 0.000 2.452 79 I HA -0.020 4.151 4.170 0.002 0.000 0.287 79 I C 0.409 176.734 176.117 0.346 0.000 1.079 79 I CA -0.536 60.959 61.300 0.326 0.000 1.387 79 I CB 0.158 38.278 38.000 0.200 0.000 1.404 79 I HN 0.277 nan 8.210 nan 0.000 0.522 80 Y N 7.538 128.001 120.300 0.272 0.000 2.425 80 Y HA 0.379 4.930 4.550 0.002 0.000 0.331 80 Y C -0.439 175.438 175.900 -0.038 0.000 1.157 80 Y CA -0.228 57.885 58.100 0.023 0.000 1.372 80 Y CB 0.688 39.236 38.460 0.148 0.000 1.253 80 Y HN 0.273 nan 8.280 nan 0.000 0.536 81 V N 6.487 125.877 119.914 -0.873 0.000 2.487 81 V HA 0.320 4.441 4.120 0.002 0.000 0.298 81 V C -0.428 175.145 176.094 -0.867 0.000 1.028 81 V CA -0.841 61.089 62.300 -0.617 0.000 0.860 81 V CB 1.379 32.999 31.823 -0.338 0.000 0.991 81 V HN 0.892 nan 8.190 nan 0.000 0.427 82 S N 4.495 119.923 115.700 -0.452 0.000 2.584 82 S HA 0.393 4.864 4.470 0.002 0.000 0.273 82 S C -1.892 172.655 174.600 -0.087 0.000 1.311 82 S CA -1.244 56.843 58.200 -0.189 0.000 1.034 82 S CB 1.380 64.625 63.200 0.076 0.000 0.939 82 S HN 0.524 nan 8.310 nan 0.000 0.513 83 P HA -0.030 nan 4.420 nan 0.000 0.221 83 P C 1.195 178.500 177.300 0.009 0.000 1.145 83 P CA 0.930 64.033 63.100 0.005 0.000 0.795 83 P CB -0.084 31.643 31.700 0.046 0.000 0.775 84 S N -0.619 115.093 115.700 0.020 0.000 2.402 84 S HA -0.171 4.300 4.470 0.002 0.000 0.229 84 S C 1.830 176.447 174.600 0.028 0.000 1.021 84 S CA 1.192 59.403 58.200 0.018 0.000 0.974 84 S CB -0.576 62.641 63.200 0.028 0.000 0.800 84 S HN 0.385 nan 8.310 nan 0.000 0.484 85 Q N 0.089 119.924 119.800 0.059 0.000 2.250 85 Q HA 0.208 4.549 4.340 0.002 0.000 0.200 85 Q C 1.984 178.094 176.000 0.183 0.000 0.941 85 Q CA 0.618 56.519 55.803 0.163 0.000 0.872 85 Q CB -0.152 28.660 28.738 0.124 0.000 0.965 85 Q HN 0.484 nan 8.270 nan 0.000 0.480 86 I N 0.453 121.057 120.570 0.056 0.000 2.315 86 I HA -0.244 3.927 4.170 0.002 0.000 0.248 86 I C 2.161 178.299 176.117 0.034 0.000 1.117 86 I CA 1.238 62.555 61.300 0.028 0.000 1.404 86 I CB -0.039 37.939 38.000 -0.037 0.000 1.071 86 I HN 0.086 nan 8.210 nan 0.000 0.419 87 R N 0.010 120.516 120.500 0.009 0.000 2.173 87 R HA 0.098 4.439 4.340 0.002 0.000 0.208 87 R C 2.042 178.309 176.300 -0.056 0.000 1.035 87 R CA 0.330 56.418 56.100 -0.019 0.000 1.004 87 R CB -0.010 30.274 30.300 -0.025 0.000 0.917 87 R HN 0.256 nan 8.270 nan 0.000 0.462 88 R N -0.510 119.930 120.500 -0.100 0.000 2.313 88 R HA 0.062 4.403 4.340 0.002 0.000 0.199 88 R C 0.337 176.329 176.300 -0.513 0.000 0.958 88 R CA 0.679 56.603 56.100 -0.293 0.000 1.047 88 R CB 0.353 30.429 30.300 -0.372 0.000 0.955 88 R HN 0.149 nan 8.270 nan 0.000 0.481 89 F N -0.633 119.293 119.950 -0.039 0.000 2.798 89 F HA 0.199 4.727 4.527 0.002 0.000 0.328 89 F C 0.407 176.180 175.800 -0.045 0.000 1.098 89 F CA -0.666 57.310 58.000 -0.040 0.000 1.172 89 F CB 0.342 39.316 39.000 -0.044 0.000 1.072 89 F HN -0.082 nan 8.300 nan 0.000 0.555 90 N N 2.320 121.070 118.700 0.083 0.000 2.641 90 N HA -0.195 4.546 4.740 0.002 0.000 0.267 90 N C -1.154 174.369 175.510 0.021 0.000 1.087 90 N CA 0.330 53.395 53.050 0.025 0.000 0.731 90 N CB -0.920 37.566 38.487 -0.002 0.000 0.886 90 N HN 0.262 nan 8.380 nan 0.000 0.547 91 L N 2.174 123.406 121.223 0.015 0.000 2.309 91 L HA 0.517 4.858 4.340 0.002 0.000 0.282 91 L C 1.033 177.872 176.870 -0.052 0.000 1.036 91 L CA -0.580 54.248 54.840 -0.020 0.000 0.806 91 L CB 1.598 43.642 42.059 -0.025 0.000 1.220 91 L HN 0.050 nan 8.230 nan 0.000 0.429 92 R N 0.421 120.880 120.500 -0.068 0.000 2.732 92 R HA 0.312 4.653 4.340 0.002 0.000 0.278 92 R C -0.285 175.968 176.300 -0.078 0.000 0.976 92 R CA -0.816 55.233 56.100 -0.084 0.000 0.963 92 R CB 2.067 32.297 30.300 -0.115 0.000 1.150 92 R HN 0.540 nan 8.270 nan 0.000 0.478 93 T N 0.297 114.807 114.554 -0.073 0.000 2.736 93 T HA 0.186 4.537 4.350 0.002 0.000 0.275 93 T C 0.991 175.651 174.700 -0.066 0.000 0.962 93 T CA 1.510 63.568 62.100 -0.070 0.000 1.214 93 T CB -0.333 68.501 68.868 -0.057 0.000 0.904 93 T HN 0.833 nan 8.240 nan 0.000 0.529 94 G N 4.286 113.034 108.800 -0.086 0.000 2.672 94 G HA2 -0.105 3.856 3.960 0.002 0.000 0.197 94 G HA3 -0.105 3.856 3.960 0.002 0.000 0.197 94 G C -0.291 174.554 174.900 -0.092 0.000 0.995 94 G CA -0.332 44.713 45.100 -0.092 0.000 0.754 94 G HN 0.669 nan 8.290 nan 0.000 0.505 95 D N 2.035 122.379 120.400 -0.093 0.000 2.382 95 D HA 0.465 5.106 4.640 0.002 0.000 0.245 95 D C 0.374 176.588 176.300 -0.144 0.000 1.120 95 D CA 0.667 54.598 54.000 -0.114 0.000 0.890 95 D CB 1.271 42.011 40.800 -0.101 0.000 1.201 95 D HN 0.087 nan 8.370 nan 0.000 0.433 96 T N 2.179 116.602 114.554 -0.218 0.000 2.856 96 T HA 0.491 4.842 4.350 0.002 0.000 0.292 96 T C 0.549 175.093 174.700 -0.260 0.000 0.980 96 T CA -0.362 61.590 62.100 -0.247 0.000 1.091 96 T CB 0.587 69.208 68.868 -0.411 0.000 0.936 96 T HN 0.166 nan 8.240 nan 0.000 0.503 97 I N 2.360 122.823 120.570 -0.179 0.000 2.447 97 I HA 0.311 4.482 4.170 0.002 0.000 0.287 97 I C -0.118 175.920 176.117 -0.132 0.000 1.023 97 I CA -0.504 60.691 61.300 -0.174 0.000 1.083 97 I CB 1.874 39.778 38.000 -0.160 0.000 1.245 97 I HN 0.525 nan 8.210 nan 0.000 0.434 98 S N 3.703 119.320 115.700 -0.138 0.000 2.454 98 S HA 0.939 5.410 4.470 0.002 0.000 0.306 98 S C 0.113 174.619 174.600 -0.157 0.000 1.100 98 S CA -0.580 57.563 58.200 -0.094 0.000 1.087 98 S CB 1.936 65.120 63.200 -0.028 0.000 1.019 98 S HN 0.965 nan 8.310 nan 0.000 0.480 99 G N 2.140 110.816 108.800 -0.207 0.000 2.325 99 G HA2 0.293 4.255 3.960 0.002 0.000 0.295 99 G HA3 0.293 4.255 3.960 0.002 0.000 0.295 99 G C -1.946 172.653 174.900 -0.502 0.000 1.274 99 G CA -0.962 43.921 45.100 -0.362 0.000 0.857 99 G HN 0.534 nan 8.290 nan 0.000 0.499 100 K N 0.054 120.145 120.400 -0.515 0.000 2.237 100 K HA 0.558 4.879 4.320 0.002 0.000 0.270 100 K C -0.036 176.507 176.600 -0.095 0.000 1.015 100 K CA -0.040 56.012 56.287 -0.391 0.000 0.949 100 K CB 1.210 33.562 32.500 -0.247 0.000 0.976 100 K HN 0.561 nan 8.250 nan 0.000 0.472 101 I N -0.825 119.776 120.570 0.051 0.000 2.545 101 I HA 0.498 4.669 4.170 0.002 0.000 0.292 101 I C -0.552 175.706 176.117 0.234 0.000 1.040 101 I CA -1.248 60.153 61.300 0.168 0.000 1.068 101 I CB 1.933 40.071 38.000 0.230 0.000 1.251 101 I HN 0.564 nan 8.210 nan 0.000 0.424 102 R N 3.660 124.282 120.500 0.205 0.000 2.732 102 R HA 0.766 5.107 4.340 0.002 0.000 0.278 102 R C -2.993 173.272 176.300 -0.059 0.000 0.976 102 R CA -1.930 54.236 56.100 0.110 0.000 0.963 102 R CB 0.998 31.329 30.300 0.052 0.000 1.150 102 R HN 0.292 nan 8.270 nan 0.000 0.478 103 P HA 0.093 nan 4.420 nan 0.000 0.269 103 P C -2.375 174.626 177.300 -0.498 0.000 1.209 103 P CA -1.060 61.651 63.100 -0.648 0.000 0.776 103 P CB 0.067 31.590 31.700 -0.295 0.000 0.876 104 P HA 0.132 nan 4.420 nan 0.000 0.276 104 P C -0.429 176.771 177.300 -0.165 0.000 1.243 104 P CA 0.053 62.992 63.100 -0.268 0.000 0.768 104 P CB 0.606 32.199 31.700 -0.179 0.000 0.856 105 K N 1.789 122.122 120.400 -0.111 0.000 2.319 105 K HA 0.066 4.387 4.320 0.002 0.000 0.265 105 K C 0.496 177.054 176.600 -0.069 0.000 1.000 105 K CA -0.302 55.937 56.287 -0.079 0.000 0.943 105 K CB 0.261 32.726 32.500 -0.059 0.000 0.950 105 K HN 0.382 nan 8.250 nan 0.000 0.485 106 E N 0.610 120.777 120.200 -0.055 0.000 2.585 106 E HA -0.054 4.297 4.350 0.002 0.000 0.252 106 E C 0.789 177.361 176.600 -0.048 0.000 0.981 106 E CA 1.743 58.115 56.400 -0.045 0.000 0.943 106 E CB -0.143 29.536 29.700 -0.035 0.000 0.923 106 E HN 0.704 nan 8.360 nan 0.000 0.486 107 G N 4.087 112.857 108.800 -0.049 0.000 2.376 107 G HA2 -0.233 3.728 3.960 0.002 0.000 0.208 107 G HA3 -0.233 3.728 3.960 0.002 0.000 0.208 107 G C -0.012 174.842 174.900 -0.077 0.000 1.032 107 G CA -0.024 45.042 45.100 -0.057 0.000 0.641 107 G HN 0.536 nan 8.290 nan 0.000 0.503 108 E N 0.287 120.435 120.200 -0.087 0.000 2.390 108 E HA 0.547 4.898 4.350 0.002 0.000 0.261 108 E C 1.124 177.658 176.600 -0.109 0.000 1.076 108 E CA -0.182 56.150 56.400 -0.113 0.000 0.905 108 E CB 1.335 30.962 29.700 -0.122 0.000 0.984 108 E HN 0.379 nan 8.360 nan 0.000 0.427 109 R N 1.549 121.940 120.500 -0.182 0.000 2.142 109 R HA 0.048 4.389 4.340 0.002 0.000 0.204 109 R C -0.113 176.010 176.300 -0.295 0.000 1.059 109 R CA 0.459 56.350 56.100 -0.348 0.000 1.055 109 R CB 0.363 30.264 30.300 -0.666 0.000 0.976 109 R HN 0.463 nan 8.270 nan 0.000 0.483 110 Y N -0.810 119.583 120.300 0.155 0.000 2.496 110 Y HA 0.323 4.874 4.550 0.002 0.000 0.331 110 Y C -0.296 175.829 175.900 0.375 0.000 1.140 110 Y CA -1.248 57.055 58.100 0.339 0.000 1.166 110 Y CB 0.683 39.404 38.460 0.434 0.000 1.249 110 Y HN -0.178 nan 8.280 nan 0.000 0.479 111 F N 1.404 121.647 119.950 0.489 0.000 2.529 111 F HA 0.387 4.915 4.527 0.002 0.000 0.365 111 F C 0.645 176.642 175.800 0.330 0.000 1.102 111 F CA -0.068 58.133 58.000 0.335 0.000 1.271 111 F CB 0.443 39.614 39.000 0.287 0.000 1.120 111 F HN 0.542 nan 8.300 nan 0.000 0.579 112 A N 4.106 127.127 122.820 0.335 0.000 2.311 112 A HA 0.641 4.962 4.320 0.002 0.000 0.334 112 A C -1.260 176.462 177.584 0.229 0.000 1.139 112 A CA -0.791 51.438 52.037 0.320 0.000 0.830 112 A CB 1.113 20.267 19.000 0.257 0.000 1.234 112 A HN 0.695 nan 8.150 nan 0.000 0.483 113 L N 1.421 122.742 121.223 0.165 0.000 2.331 113 L HA 0.343 4.684 4.340 0.002 0.000 0.278 113 L C 0.632 177.538 176.870 0.060 0.000 1.106 113 L CA -0.024 54.863 54.840 0.078 0.000 0.824 113 L CB 0.945 43.010 42.059 0.010 0.000 1.142 113 L HN 0.795 nan 8.230 nan 0.000 0.443 114 L N 3.922 125.165 121.223 0.032 0.000 2.194 114 L HA 0.383 4.724 4.340 0.002 0.000 0.197 114 L C 0.114 176.987 176.870 0.006 0.000 1.106 114 L CA 0.967 55.823 54.840 0.028 0.000 0.785 114 L CB -0.056 42.020 42.059 0.029 0.000 0.960 114 L HN 0.669 nan 8.230 nan 0.000 0.465 115 K N -1.170 119.201 120.400 -0.049 0.000 2.464 115 K HA 0.573 4.894 4.320 0.002 0.000 0.253 115 K C -1.613 174.890 176.600 -0.161 0.000 0.933 115 K CA -0.543 55.705 56.287 -0.065 0.000 0.801 115 K CB 2.127 34.603 32.500 -0.040 0.000 1.271 115 K HN -0.134 nan 8.250 nan 0.000 0.430 116 V N 4.379 124.162 119.914 -0.219 0.000 2.439 116 V HA 0.307 4.428 4.120 0.002 0.000 0.282 116 V C 0.315 176.265 176.094 -0.241 0.000 1.039 116 V CA -0.597 61.506 62.300 -0.328 0.000 0.913 116 V CB 1.419 32.849 31.823 -0.655 0.000 0.983 116 V HN 0.767 nan 8.190 nan 0.000 0.460 117 N N 2.431 121.007 118.700 -0.205 0.000 2.545 117 N HA 0.144 4.885 4.740 0.002 0.000 0.190 117 N C 0.253 175.704 175.510 -0.097 0.000 1.043 117 N CA 0.383 53.358 53.050 -0.126 0.000 0.879 117 N CB 0.883 39.305 38.487 -0.109 0.000 1.210 117 N HN 0.719 nan 8.380 nan 0.000 0.437 118 E N 0.467 120.595 120.200 -0.121 0.000 2.275 118 E HA 0.436 4.787 4.350 0.002 0.000 0.270 118 E C -1.332 175.165 176.600 -0.173 0.000 0.882 118 E CA -0.432 55.909 56.400 -0.099 0.000 0.758 118 E CB 3.230 32.913 29.700 -0.028 0.000 1.195 118 E HN -0.252 nan 8.360 nan 0.000 0.419 119 V N 4.084 123.898 119.914 -0.167 0.000 2.378 119 V HA 0.187 4.308 4.120 0.002 0.000 0.288 119 V C 0.099 176.045 176.094 -0.247 0.000 1.016 119 V CA -0.865 61.315 62.300 -0.200 0.000 0.840 119 V CB 1.258 32.998 31.823 -0.137 0.000 0.994 119 V HN 0.775 nan 8.190 nan 0.000 0.431 120 N N 4.821 123.259 118.700 -0.436 0.000 2.710 120 N HA -0.247 4.494 4.740 0.002 0.000 0.249 120 N C -0.106 175.009 175.510 -0.658 0.000 1.059 120 N CA 1.045 53.695 53.050 -0.668 0.000 0.720 120 N CB -0.969 37.242 38.487 -0.460 0.000 0.983 120 N HN 0.835 nan 8.380 nan 0.000 0.544 121 F N -2.466 117.389 119.950 -0.158 0.000 2.983 121 F HA -0.240 4.288 4.527 0.002 0.000 0.288 121 F C 0.540 176.277 175.800 -0.104 0.000 0.980 121 F CA 0.735 58.664 58.000 -0.119 0.000 0.965 121 F CB -1.758 37.174 39.000 -0.113 0.000 0.967 121 F HN 0.247 nan 8.300 nan 0.000 0.800 122 D N -0.669 119.742 120.400 0.018 0.000 2.671 122 D HA 0.383 5.024 4.640 0.002 0.000 0.273 122 D C -0.929 175.389 176.300 0.030 0.000 1.264 122 D CA -1.096 52.935 54.000 0.052 0.000 0.788 122 D CB 1.135 42.004 40.800 0.115 0.000 1.324 122 D HN 0.045 nan 8.370 nan 0.000 0.424 123 K N 1.556 121.984 120.400 0.047 0.000 2.472 123 K HA 0.203 4.524 4.320 0.002 0.000 0.280 123 K C -1.907 174.715 176.600 0.037 0.000 1.028 123 K CA -0.759 55.550 56.287 0.037 0.000 1.045 123 K CB 0.769 33.298 32.500 0.049 0.000 0.902 123 K HN 0.108 nan 8.250 nan 0.000 0.478 124 P HA -0.097 nan 4.420 nan 0.000 0.240 124 P C -0.627 176.776 177.300 0.171 0.000 1.186 124 P CA 0.844 63.946 63.100 0.004 0.000 0.755 124 P CB 0.227 31.827 31.700 -0.166 0.000 0.870 125 E N -0.363 119.917 120.200 0.134 0.000 2.370 125 E HA 0.168 4.519 4.350 0.002 0.000 0.194 125 E C -0.046 176.600 176.600 0.077 0.000 1.057 125 E CA 0.066 56.539 56.400 0.121 0.000 1.011 125 E CB -0.312 29.439 29.700 0.085 0.000 1.132 125 E HN 0.394 nan 8.360 nan 0.000 0.450 130 K N 2.087 122.430 120.400 -0.094 0.000 2.412 130 K HA 0.265 4.586 4.320 0.002 0.000 0.281 130 K C 0.570 177.132 176.600 -0.064 0.000 1.027 130 K CA -0.022 56.225 56.287 -0.066 0.000 0.989 130 K CB 1.338 33.812 32.500 -0.043 0.000 0.935 130 K HN 0.451 nan 8.250 nan 0.000 0.475 131 I N 3.809 124.341 120.570 -0.063 0.000 2.638 131 I HA -0.059 4.112 4.170 0.002 0.000 0.286 131 I C 1.185 177.323 176.117 0.036 0.000 1.088 131 I CA -0.043 61.217 61.300 -0.067 0.000 1.397 131 I CB 0.718 38.599 38.000 -0.199 0.000 1.414 131 I HN 0.713 nan 8.210 nan 0.000 0.566 132 L N 6.272 127.554 121.223 0.098 0.000 2.191 132 L HA -0.176 4.165 4.340 0.002 0.000 0.212 132 L C 1.623 178.634 176.870 0.235 0.000 1.103 132 L CA 1.427 56.355 54.840 0.147 0.000 0.769 132 L CB -0.265 41.877 42.059 0.138 0.000 0.908 132 L HN 0.657 nan 8.230 nan 0.000 0.438 133 F N 1.132 121.068 119.950 -0.024 0.000 2.184 133 F HA -0.264 4.264 4.527 0.002 0.000 0.301 133 F C 2.183 177.973 175.800 -0.017 0.000 1.076 133 F CA 1.648 59.636 58.000 -0.020 0.000 1.295 133 F CB -0.473 38.517 39.000 -0.016 0.000 1.026 133 F HN 0.449 nan 8.300 nan 0.000 0.494 134 E N -1.430 118.873 120.200 0.173 0.000 2.812 134 E HA 0.129 4.480 4.350 0.002 0.000 0.211 134 E C -0.406 176.223 176.600 0.048 0.000 0.986 134 E CA -0.308 56.143 56.400 0.086 0.000 1.119 134 E CB -0.392 29.352 29.700 0.073 0.000 1.046 134 E HN 0.099 nan 8.360 nan 0.000 0.474 135 N N 1.604 120.332 118.700 0.046 0.000 2.529 135 N HA 0.263 5.004 4.740 0.002 0.000 0.278 135 N C -0.096 175.422 175.510 0.014 0.000 1.146 135 N CA -0.240 52.824 53.050 0.024 0.000 0.980 135 N CB 1.205 39.706 38.487 0.023 0.000 1.124 135 N HN 0.198 nan 8.380 nan 0.000 0.458 136 L N 0.797 122.024 121.223 0.008 0.000 2.439 136 L HA 0.210 4.551 4.340 0.002 0.000 0.269 136 L C 0.899 177.770 176.870 0.002 0.000 1.179 136 L CA -0.030 54.812 54.840 0.003 0.000 0.828 136 L CB 0.309 42.369 42.059 0.001 0.000 1.106 136 L HN 0.577 nan 8.230 nan 0.000 0.467 137 T N -0.345 114.208 114.554 -0.001 0.000 3.150 137 T HA 0.506 4.857 4.350 0.002 0.000 0.383 137 T C -2.195 172.502 174.700 -0.005 0.000 1.313 137 T CA -1.581 60.520 62.100 0.001 0.000 1.235 137 T CB 0.638 69.505 68.868 -0.001 0.000 1.088 137 T HN 0.241 nan 8.240 nan 0.000 0.556 138 P HA 0.321 nan 4.420 nan 0.000 0.274 138 P C 0.498 177.764 177.300 -0.057 0.000 1.260 138 P CA -0.816 62.267 63.100 -0.028 0.000 0.793 138 P CB 0.733 32.420 31.700 -0.022 0.000 1.048 139 L N 0.148 121.291 121.223 -0.133 0.000 2.713 139 L HA 0.007 4.348 4.340 0.002 0.000 0.245 139 L C 0.349 176.826 176.870 -0.654 0.000 1.169 139 L CA 0.258 54.897 54.840 -0.335 0.000 0.962 139 L CB -1.816 40.081 42.059 -0.270 0.000 1.161 139 L HN 0.594 nan 8.230 nan 0.000 0.427 140 H N -3.444 115.608 119.070 -0.029 0.000 2.684 140 H HA -0.268 4.289 4.556 0.002 0.000 0.309 140 H C 0.430 175.739 175.328 -0.031 0.000 1.102 140 H CA 0.604 56.631 56.048 -0.034 0.000 1.147 140 H CB -1.818 27.916 29.762 -0.045 0.000 1.391 140 H HN 0.305 nan 8.280 nan 0.000 0.398 141 A N 0.208 122.990 122.820 -0.063 0.000 2.701 141 A HA 0.290 4.611 4.320 0.002 0.000 0.297 141 A C 0.062 177.637 177.584 -0.016 0.000 1.197 141 A CA -0.433 51.583 52.037 -0.035 0.000 0.963 141 A CB 0.214 19.157 19.000 -0.095 0.000 1.175 141 A HN 0.490 nan 8.150 nan 0.000 0.531 142 N N 0.287 118.987 118.700 0.000 0.000 2.284 142 N HA 0.344 5.085 4.740 0.002 0.000 0.300 142 N C -0.422 175.089 175.510 0.003 0.000 1.047 142 N CA 0.004 53.053 53.050 -0.001 0.000 0.821 142 N CB 1.620 40.105 38.487 -0.003 0.000 1.337 142 N HN 0.195 nan 8.380 nan 0.000 0.482 143 S N 0.788 116.489 115.700 0.002 0.000 3.634 143 S HA -0.207 4.264 4.470 0.002 0.000 0.501 143 S C 0.195 174.788 174.600 -0.012 0.000 0.789 143 S CA 0.078 58.280 58.200 0.003 0.000 1.378 143 S CB -0.856 62.345 63.200 0.003 0.000 0.896 143 S HN 0.731 nan 8.310 nan 0.000 0.703 144 R N 3.364 123.863 120.500 -0.002 0.000 2.641 144 R HA 0.590 4.931 4.340 0.002 0.000 0.269 144 R C -0.021 176.262 176.300 -0.028 0.000 1.074 144 R CA -0.595 55.498 56.100 -0.012 0.000 1.133 144 R CB 0.411 30.713 30.300 0.003 0.000 1.029 144 R HN 0.458 nan 8.270 nan 0.000 0.488 145 L N 3.513 124.687 121.223 -0.082 0.000 2.261 145 L HA 0.380 4.721 4.340 0.002 0.000 0.289 145 L C 0.357 177.309 176.870 0.136 0.000 1.059 145 L CA -0.539 54.218 54.840 -0.138 0.000 0.816 145 L CB 0.817 42.698 42.059 -0.297 0.000 1.191 145 L HN 0.567 nan 8.230 nan 0.000 0.431 146 R N 4.105 124.804 120.500 0.333 0.000 2.357 146 R HA 0.571 4.912 4.340 0.002 0.000 0.296 146 R C -0.365 176.041 176.300 0.177 0.000 1.052 146 R CA -0.585 55.627 56.100 0.187 0.000 0.988 146 R CB 1.353 31.726 30.300 0.122 0.000 1.025 146 R HN 0.480 nan 8.270 nan 0.000 0.469 153 S N -0.195 115.485 115.700 -0.032 0.000 2.752 153 S HA 0.695 5.166 4.470 0.002 0.000 0.284 153 S C 0.839 175.430 174.600 -0.016 0.000 1.189 153 S CA 0.319 58.504 58.200 -0.025 0.000 0.835 153 S CB 1.453 64.635 63.200 -0.031 0.000 1.192 153 S HN 1.093 nan 8.310 nan 0.000 0.506 154 T N -0.374 114.174 114.554 -0.010 0.000 2.995 154 T HA 0.058 4.409 4.350 0.002 0.000 0.269 154 T C 1.005 175.707 174.700 0.002 0.000 1.091 154 T CA 1.277 63.378 62.100 0.001 0.000 1.128 154 T CB -0.595 68.278 68.868 0.008 0.000 0.891 154 T HN 0.544 nan 8.240 nan 0.000 0.492 155 E N 0.579 120.772 120.200 -0.010 0.000 2.502 155 E HA -0.015 4.336 4.350 0.002 0.000 0.194 155 E C 1.139 177.731 176.600 -0.013 0.000 1.062 155 E CA 0.335 56.727 56.400 -0.014 0.000 0.867 155 E CB 0.086 29.771 29.700 -0.024 0.000 0.888 155 E HN 0.581 nan 8.360 nan 0.000 0.510 156 D N -0.452 119.940 120.400 -0.013 0.000 2.479 156 D HA 0.064 4.705 4.640 0.002 0.000 0.216 156 D C 1.929 178.231 176.300 0.003 0.000 1.110 156 D CA -0.106 53.886 54.000 -0.013 0.000 0.841 156 D CB 0.619 41.400 40.800 -0.032 0.000 1.040 156 D HN 0.157 nan 8.370 nan 0.000 0.505 157 L N 0.917 122.146 121.223 0.010 0.000 2.042 157 L HA -0.171 4.170 4.340 0.002 0.000 0.210 157 L C 2.801 179.695 176.870 0.039 0.000 1.076 157 L CA 1.878 56.730 54.840 0.020 0.000 0.749 157 L CB -0.770 41.302 42.059 0.022 0.000 0.893 157 L HN 0.121 nan 8.230 nan 0.000 0.432 158 T N -2.304 112.280 114.554 0.049 0.000 2.821 158 T HA -0.091 4.260 4.350 0.002 0.000 0.267 158 T C 1.770 176.506 174.700 0.059 0.000 1.046 158 T CA 0.938 63.078 62.100 0.066 0.000 1.139 158 T CB -0.207 68.703 68.868 0.070 0.000 0.871 158 T HN 0.301 nan 8.240 nan 0.000 0.454 159 A N 0.724 123.569 122.820 0.042 0.000 2.206 159 A HA 0.270 4.591 4.320 0.002 0.000 0.211 159 A C 2.435 180.044 177.584 0.041 0.000 1.158 159 A CA 0.523 52.583 52.037 0.039 0.000 0.761 159 A CB -0.408 18.606 19.000 0.024 0.000 0.801 159 A HN 0.567 nan 8.150 nan 0.000 0.473 160 R N -1.523 119.002 120.500 0.041 0.000 2.167 160 R HA 0.102 4.443 4.340 0.002 0.000 0.201 160 R C 1.771 178.112 176.300 0.069 0.000 1.024 160 R CA 0.847 56.972 56.100 0.042 0.000 1.053 160 R CB -0.051 30.264 30.300 0.025 0.000 0.987 160 R HN 0.310 nan 8.270 nan 0.000 0.493 161 V N 1.630 121.595 119.914 0.084 0.000 2.407 161 V HA -0.220 3.901 4.120 0.002 0.000 0.248 161 V C 2.141 178.332 176.094 0.162 0.000 1.055 161 V CA 1.489 63.873 62.300 0.141 0.000 1.049 161 V CB -0.350 31.557 31.823 0.139 0.000 0.662 161 V HN 0.234 nan 8.190 nan 0.000 0.455 162 L N 0.246 121.535 121.223 0.110 0.000 2.046 162 L HA -0.180 4.161 4.340 0.002 0.000 0.208 162 L C 2.031 178.942 176.870 0.068 0.000 1.077 162 L CA 2.068 56.959 54.840 0.086 0.000 0.747 162 L CB -0.627 41.474 42.059 0.070 0.000 0.896 162 L HN 0.253 nan 8.230 nan 0.000 0.432 163 D N -0.776 119.662 120.400 0.064 0.000 2.218 163 D HA -0.125 4.516 4.640 0.002 0.000 0.204 163 D C 2.141 178.465 176.300 0.039 0.000 0.976 163 D CA 1.278 55.304 54.000 0.043 0.000 0.853 163 D CB 0.049 40.871 40.800 0.037 0.000 0.939 163 D HN 0.395 nan 8.370 nan 0.000 0.481 164 L N -0.635 120.642 121.223 0.090 0.000 2.357 164 L HA 0.216 4.557 4.340 0.002 0.000 0.211 164 L C 2.257 179.201 176.870 0.123 0.000 1.075 164 L CA 0.481 55.401 54.840 0.133 0.000 0.830 164 L CB -0.081 42.117 42.059 0.232 0.000 0.996 164 L HN -0.080 nan 8.230 nan 0.000 0.467 165 A N -0.112 122.763 122.820 0.092 0.000 1.878 165 A HA 0.013 4.334 4.320 0.002 0.000 0.213 165 A C 1.175 178.682 177.584 -0.128 0.000 1.192 165 A CA 1.196 53.117 52.037 -0.193 0.000 0.619 165 A CB -0.076 18.852 19.000 -0.121 0.000 0.837 165 A HN 0.384 nan 8.150 nan 0.000 0.446 166 S N -0.314 115.366 115.700 -0.032 0.000 2.461 166 S HA 0.472 4.943 4.470 0.002 0.000 0.216 166 S C -3.291 171.313 174.600 0.007 0.000 1.201 166 S CA -1.364 56.830 58.200 -0.011 0.000 1.171 166 S CB 1.392 64.604 63.200 0.020 0.000 1.169 166 S HN 0.160 nan 8.310 nan 0.000 0.456 167 P HA 0.343 nan 4.420 nan 0.000 0.268 167 P C -0.724 176.585 177.300 0.015 0.000 1.204 167 P CA -0.206 62.894 63.100 -0.000 0.000 0.768 167 P CB 0.508 32.194 31.700 -0.023 0.000 0.842 168 I N 2.347 122.926 120.570 0.014 0.000 2.412 168 I HA 0.518 4.689 4.170 0.002 0.000 0.296 168 I C 1.182 177.296 176.117 -0.006 0.000 0.987 168 I CA 0.080 61.384 61.300 0.006 0.000 1.180 168 I CB 1.630 39.627 38.000 -0.004 0.000 1.340 168 I HN 0.396 nan 8.210 nan 0.000 0.455 169 G N 4.452 113.258 108.800 0.010 0.000 2.938 169 G HA2 0.518 4.479 3.960 0.002 0.000 0.258 169 G HA3 0.518 4.479 3.960 0.002 0.000 0.258 169 G C -0.498 174.383 174.900 -0.032 0.000 1.356 169 G CA -0.896 44.211 45.100 0.012 0.000 1.052 169 G HN 0.458 nan 8.290 nan 0.000 0.550 170 R N 0.064 120.555 120.500 -0.016 0.000 2.308 170 R HA 0.439 4.780 4.340 0.002 0.000 0.325 170 R C 0.557 176.846 176.300 -0.018 0.000 1.161 170 R CA 0.813 56.889 56.100 -0.039 0.000 1.022 170 R CB 0.357 30.638 30.300 -0.032 0.000 1.091 170 R HN 1.005 nan 8.270 nan 0.000 0.497 171 G N 1.943 110.681 108.800 -0.104 0.000 2.157 171 G HA2 -0.175 3.786 3.960 0.002 0.000 0.118 171 G HA3 -0.175 3.786 3.960 0.002 0.000 0.118 171 G C -0.105 174.496 174.900 -0.499 0.000 1.032 171 G CA -0.740 44.261 45.100 -0.165 0.000 0.697 171 G HN 0.433 nan 8.290 nan 0.000 0.495 172 Q N -0.233 119.243 119.800 -0.540 0.000 2.299 172 Q HA 0.367 4.708 4.340 0.002 0.000 0.246 172 Q C 0.383 176.104 176.000 -0.464 0.000 0.935 172 Q CA -0.227 55.129 55.803 -0.745 0.000 0.887 172 Q CB 1.117 29.648 28.738 -0.345 0.000 1.223 172 Q HN 0.325 nan 8.270 nan 0.000 0.439 173 R N 0.919 121.169 120.500 -0.417 0.000 3.070 173 R HA 0.234 4.575 4.340 0.002 0.000 0.252 173 R C 0.027 176.303 176.300 -0.040 0.000 1.370 173 R CA -0.253 55.628 56.100 -0.366 0.000 1.482 173 R CB 0.293 30.282 30.300 -0.519 0.000 1.220 173 R HN 0.573 nan 8.270 nan 0.000 0.622 174 G N 1.882 110.698 108.800 0.028 0.000 2.361 174 G HA2 0.213 4.174 3.960 0.002 0.000 0.260 174 G HA3 0.213 4.174 3.960 0.002 0.000 0.260 174 G C -0.735 174.315 174.900 0.250 0.000 1.261 174 G CA -0.314 44.859 45.100 0.122 0.000 0.897 174 G HN 0.305 nan 8.290 nan 0.000 0.499 175 L N 4.310 125.664 121.223 0.219 0.000 2.324 175 L HA 0.468 4.809 4.340 0.002 0.000 0.274 175 L C -0.103 176.803 176.870 0.061 0.000 1.012 175 L CA -0.583 54.357 54.840 0.167 0.000 0.859 175 L CB 1.075 43.250 42.059 0.194 0.000 1.224 175 L HN 0.461 nan 8.230 nan 0.000 0.429 176 I N 5.897 126.481 120.570 0.022 0.000 2.278 176 I HA 0.154 4.325 4.170 0.002 0.000 0.296 176 I C -0.238 175.823 176.117 -0.094 0.000 1.121 176 I CA -0.523 60.762 61.300 -0.025 0.000 1.267 176 I CB 0.693 38.693 38.000 0.000 0.000 1.447 176 I HN 0.219 nan 8.210 nan 0.000 0.509 177 V N 6.482 126.266 119.914 -0.216 0.000 2.439 177 V HA 0.551 4.672 4.120 0.002 0.000 0.271 177 V C 0.555 176.514 176.094 -0.226 0.000 1.040 177 V CA -0.117 61.998 62.300 -0.309 0.000 1.002 177 V CB 0.490 31.921 31.823 -0.653 0.000 1.000 177 V HN 0.831 nan 8.190 nan 0.000 0.477 178 A N 7.422 130.143 122.820 -0.166 0.000 2.540 178 A HA 0.873 5.194 4.320 0.002 0.000 0.297 178 A C -3.191 174.337 177.584 -0.093 0.000 1.056 178 A CA -1.376 50.604 52.037 -0.095 0.000 0.700 178 A CB 2.216 21.185 19.000 -0.051 0.000 1.280 178 A HN 0.578 nan 8.150 nan 0.000 0.398 179 P HA 0.507 nan 4.420 nan 0.000 0.281 179 P C -2.790 174.488 177.300 -0.037 0.000 1.264 179 P CA -1.700 61.365 63.100 -0.058 0.000 0.824 179 P CB -0.008 31.665 31.700 -0.045 0.000 1.092 180 P HA -0.073 nan 4.420 nan 0.000 0.265 180 P C -0.350 176.945 177.300 -0.008 0.000 1.187 180 P CA 0.459 63.542 63.100 -0.029 0.000 0.766 180 P CB -0.015 31.663 31.700 -0.037 0.000 0.820 181 K N 0.602 121.004 120.400 0.003 0.000 3.393 181 K HA -0.098 4.223 4.320 0.002 0.000 0.272 181 K C 0.058 176.696 176.600 0.064 0.000 1.004 181 K CA 0.792 57.097 56.287 0.030 0.000 0.764 181 K CB -2.314 30.201 32.500 0.026 0.000 1.373 181 K HN 0.682 nan 8.250 nan 0.000 0.458 182 A N 0.320 123.181 122.820 0.069 0.000 2.758 182 A HA 0.541 4.862 4.320 0.002 0.000 0.223 182 A C 0.695 178.351 177.584 0.120 0.000 0.877 182 A CA 0.419 52.516 52.037 0.100 0.000 1.152 182 A CB 0.560 19.589 19.000 0.049 0.000 1.239 182 A HN 1.042 nan 8.150 nan 0.000 0.470 183 G N 0.498 109.373 108.800 0.125 0.000 2.368 183 G HA2 -0.236 3.725 3.960 0.002 0.000 0.290 183 G HA3 -0.236 3.725 3.960 0.002 0.000 0.290 183 G C 0.454 175.385 174.900 0.053 0.000 1.098 183 G CA 0.713 45.873 45.100 0.101 0.000 1.073 183 G HN 0.613 nan 8.290 nan 0.000 0.511 184 K N -0.999 119.415 120.400 0.024 0.000 2.266 184 K HA 0.102 4.423 4.320 0.002 0.000 0.209 184 K C 2.499 179.100 176.600 0.001 0.000 1.065 184 K CA 0.971 57.263 56.287 0.008 0.000 0.946 184 K CB -0.100 32.395 32.500 -0.008 0.000 1.069 184 K HN 0.192 nan 8.250 nan 0.000 0.472 185 T N 1.776 116.326 114.554 -0.007 0.000 2.833 185 T HA -0.100 4.251 4.350 0.002 0.000 0.269 185 T C 1.723 176.416 174.700 -0.012 0.000 1.054 185 T CA 1.286 63.380 62.100 -0.010 0.000 1.135 185 T CB 0.007 68.866 68.868 -0.015 0.000 0.869 185 T HN 0.139 nan 8.240 nan 0.000 0.466 186 M N -0.161 119.427 119.600 -0.020 0.000 2.534 186 M HA 0.259 4.740 4.480 0.002 0.000 0.263 186 M C 1.789 178.082 176.300 -0.011 0.000 1.152 186 M CA 0.440 55.722 55.300 -0.030 0.000 1.145 186 M CB 0.092 32.650 32.600 -0.070 0.000 1.333 186 M HN 0.131 nan 8.290 nan 0.000 0.477 187 L N 0.593 121.820 121.223 0.007 0.000 2.093 187 L HA -0.092 4.249 4.340 0.002 0.000 0.208 187 L C 1.821 178.707 176.870 0.025 0.000 1.085 187 L CA 1.806 56.661 54.840 0.025 0.000 0.755 187 L CB -0.480 41.604 42.059 0.043 0.000 0.904 187 L HN 0.317 nan 8.230 nan 0.000 0.435 188 L N -1.210 120.025 121.223 0.021 0.000 2.141 188 L HA -0.213 4.128 4.340 0.002 0.000 0.209 188 L C 2.548 179.431 176.870 0.022 0.000 1.094 188 L CA 1.103 55.957 54.840 0.024 0.000 0.763 188 L CB -0.424 41.648 42.059 0.021 0.000 0.908 188 L HN 0.393 nan 8.230 nan 0.000 0.437 189 Q N -0.577 119.231 119.800 0.013 0.000 2.167 189 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 189 Q C 1.942 177.950 176.000 0.014 0.000 0.970 189 Q CA 1.191 57.000 55.803 0.010 0.000 0.855 189 Q CB -0.120 28.617 28.738 -0.002 0.000 0.911 189 Q HN 0.520 nan 8.270 nan 0.000 0.438 190 N N 0.308 119.016 118.700 0.014 0.000 2.331 190 N HA -0.104 4.637 4.740 0.002 0.000 0.180 190 N C 1.585 177.114 175.510 0.031 0.000 1.019 190 N CA 0.517 53.578 53.050 0.018 0.000 0.881 190 N CB 0.288 38.785 38.487 0.017 0.000 0.972 190 N HN 0.167 nan 8.380 nan 0.000 0.435 191 I N 1.370 121.962 120.570 0.037 0.000 2.286 191 I HA -0.119 4.052 4.170 0.002 0.000 0.245 191 I C 2.565 178.715 176.117 0.055 0.000 1.104 191 I CA 0.639 61.968 61.300 0.048 0.000 1.397 191 I CB -1.722 36.305 38.000 0.045 0.000 1.072 191 I HN 0.036 nan 8.210 nan 0.000 0.417 192 A N 0.280 123.127 122.820 0.046 0.000 1.902 192 A HA -0.240 4.081 4.320 0.002 0.000 0.217 192 A C 2.361 179.977 177.584 0.055 0.000 1.181 192 A CA 1.545 53.611 52.037 0.048 0.000 0.623 192 A CB -0.730 18.292 19.000 0.037 0.000 0.818 192 A HN 0.494 nan 8.150 nan 0.000 0.443 193 Q N -0.338 119.489 119.800 0.046 0.000 2.167 193 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 193 Q C 2.141 178.183 176.000 0.070 0.000 0.970 193 Q CA 1.534 57.367 55.803 0.049 0.000 0.855 193 Q CB -0.052 28.703 28.738 0.028 0.000 0.911 193 Q HN 0.642 nan 8.270 nan 0.000 0.438 194 S N 0.454 116.194 115.700 0.067 0.000 2.387 194 S HA -0.053 4.418 4.470 0.002 0.000 0.226 194 S C 1.816 176.497 174.600 0.135 0.000 1.026 194 S CA 0.730 58.980 58.200 0.083 0.000 0.972 194 S CB -0.072 63.171 63.200 0.072 0.000 0.814 194 S HN 0.349 nan 8.310 nan 0.000 0.477 195 I N 1.778 122.436 120.570 0.147 0.000 2.394 195 I HA -0.163 4.008 4.170 0.002 0.000 0.251 195 I C 2.607 178.807 176.117 0.137 0.000 1.136 195 I CA 0.884 62.300 61.300 0.192 0.000 1.425 195 I CB -0.395 37.686 38.000 0.135 0.000 1.079 195 I HN 0.248 nan 8.210 nan 0.000 0.425 196 A N 0.056 122.938 122.820 0.104 0.000 1.933 196 A HA -0.269 4.052 4.320 0.002 0.000 0.218 196 A C 2.233 179.862 177.584 0.076 0.000 1.175 196 A CA 1.682 53.766 52.037 0.077 0.000 0.628 196 A CB -0.775 18.268 19.000 0.071 0.000 0.814 196 A HN 0.520 nan 8.150 nan 0.000 0.444 197 Y N 0.401 120.688 120.300 -0.021 0.000 2.190 197 Y HA -0.056 4.495 4.550 0.002 0.000 0.290 197 Y C 2.185 178.021 175.900 -0.107 0.000 1.115 197 Y CA 1.691 59.760 58.100 -0.051 0.000 1.107 197 Y CB -0.092 38.340 38.460 -0.047 0.000 1.033 197 Y HN 0.321 nan 8.280 nan 0.000 0.502 198 N N -0.687 118.077 118.700 0.106 0.000 2.244 198 N HA -0.115 4.626 4.740 0.002 0.000 0.183 198 N C -0.490 174.644 175.510 -0.627 0.000 1.016 198 N CA 1.421 54.316 53.050 -0.259 0.000 0.866 198 N CB -0.143 38.098 38.487 -0.410 0.000 0.980 198 N HN 0.403 nan 8.380 nan 0.000 0.430 199 H N -1.732 117.358 119.070 0.033 0.000 2.429 199 H HA 0.245 4.802 4.556 0.002 0.000 0.231 199 H C -2.016 173.305 175.328 -0.011 0.000 1.416 199 H CA -1.301 54.750 56.048 0.006 0.000 1.443 199 H CB 1.470 31.242 29.762 0.016 0.000 1.591 199 H HN 0.125 nan 8.280 nan 0.000 0.507 200 P HA -0.095 nan 4.420 nan 0.000 0.229 200 P C 1.412 178.714 177.300 0.004 0.000 1.160 200 P CA 0.750 63.845 63.100 -0.008 0.000 0.777 200 P CB 0.398 32.058 31.700 -0.067 0.000 0.814 201 D N -1.094 119.321 120.400 0.024 0.000 2.224 201 D HA -0.087 4.554 4.640 0.002 0.000 0.205 201 D C 0.090 176.404 176.300 0.022 0.000 0.965 201 D CA 0.336 54.346 54.000 0.017 0.000 0.852 201 D CB -0.896 39.920 40.800 0.027 0.000 0.947 201 D HN 0.092 nan 8.370 nan 0.000 0.494 202 C N 1.506 120.831 119.300 0.042 0.000 2.536 202 C HA 0.354 4.815 4.460 0.002 0.000 0.396 202 C C 0.651 175.656 174.990 0.024 0.000 1.279 202 C CA -0.970 58.065 59.018 0.029 0.000 2.148 202 C CB 1.101 28.857 27.740 0.027 0.000 2.584 202 C HN 0.062 nan 8.230 nan 0.000 0.579 203 V N 4.887 124.814 119.914 0.022 0.000 2.427 203 V HA 0.175 4.296 4.120 0.002 0.000 0.268 203 V C 0.051 176.165 176.094 0.033 0.000 1.046 203 V CA -0.037 62.279 62.300 0.027 0.000 0.970 203 V CB 0.748 32.597 31.823 0.042 0.000 1.001 203 V HN 0.620 nan 8.190 nan 0.000 0.476 204 L N 7.577 128.821 121.223 0.036 0.000 2.272 204 L HA 0.616 4.957 4.340 0.002 0.000 0.289 204 L C -0.251 176.649 176.870 0.050 0.000 1.032 204 L CA 0.173 55.038 54.840 0.041 0.000 0.810 204 L CB 1.140 43.223 42.059 0.041 0.000 1.205 204 L HN 0.605 nan 8.230 nan 0.000 0.422 205 M N 5.401 125.035 119.600 0.058 0.000 2.253 205 M HA 0.494 4.975 4.480 0.002 0.000 0.314 205 M C -1.169 175.178 176.300 0.078 0.000 1.019 205 M CA -0.762 54.583 55.300 0.076 0.000 0.932 205 M CB 2.130 34.788 32.600 0.095 0.000 1.606 205 M HN 0.199 nan 8.290 nan 0.000 0.430 206 V N 4.525 124.483 119.914 0.074 0.000 2.357 206 V HA 0.466 4.587 4.120 0.002 0.000 0.284 206 V C -0.895 175.245 176.094 0.078 0.000 1.018 206 V CA -0.701 61.640 62.300 0.069 0.000 0.841 206 V CB 1.697 33.549 31.823 0.047 0.000 0.991 206 V HN 0.660 nan 8.190 nan 0.000 0.437 207 L N 7.439 128.719 121.223 0.094 0.000 2.319 207 L HA 0.676 5.017 4.340 0.002 0.000 0.281 207 L C -0.879 176.019 176.870 0.045 0.000 1.005 207 L CA 0.011 54.906 54.840 0.093 0.000 0.828 207 L CB 1.315 43.466 42.059 0.153 0.000 1.227 207 L HN 0.558 nan 8.230 nan 0.000 0.415 208 L N 6.469 127.705 121.223 0.022 0.000 2.325 208 L HA 0.569 4.910 4.340 0.002 0.000 0.281 208 L C -0.634 176.210 176.870 -0.043 0.000 1.004 208 L CA -0.471 54.362 54.840 -0.012 0.000 0.823 208 L CB 1.613 43.670 42.059 -0.003 0.000 1.236 208 L HN 0.511 nan 8.230 nan 0.000 0.415 209 I N 3.243 123.752 120.570 -0.103 0.000 2.354 209 I HA 0.312 4.483 4.170 0.002 0.000 0.292 209 I C -0.045 175.915 176.117 -0.261 0.000 0.989 209 I CA -0.011 61.164 61.300 -0.207 0.000 1.188 209 I CB 1.337 39.187 38.000 -0.251 0.000 1.342 209 I HN 0.646 nan 8.210 nan 0.000 0.457 210 D N 2.975 123.164 120.400 -0.351 0.000 3.041 210 D HA -0.189 4.452 4.640 0.002 0.000 0.220 210 D C 0.100 176.411 176.300 0.018 0.000 1.157 210 D CA 0.885 54.775 54.000 -0.183 0.000 0.876 210 D CB -0.693 39.975 40.800 -0.220 0.000 1.107 210 D HN 0.560 nan 8.370 nan 0.000 0.422 211 E N 0.957 121.169 120.200 0.021 0.000 2.313 211 E HA 0.161 4.512 4.350 0.002 0.000 0.276 211 E C 0.641 177.343 176.600 0.170 0.000 1.031 211 E CA -0.678 55.762 56.400 0.067 0.000 0.857 211 E CB 0.631 30.345 29.700 0.022 0.000 1.040 211 E HN 0.111 nan 8.360 nan 0.000 0.408 212 R N 4.360 124.999 120.500 0.232 0.000 2.679 212 R HA 0.084 4.425 4.340 0.002 0.000 0.268 212 R C -1.926 174.451 176.300 0.128 0.000 1.044 212 R CA -1.133 55.168 56.100 0.336 0.000 1.105 212 R CB -0.645 29.845 30.300 0.317 0.000 0.989 212 R HN 0.368 nan 8.270 nan 0.000 0.447 213 P HA -0.265 nan 4.420 nan 0.000 0.217 213 P C 1.207 178.514 177.300 0.011 0.000 1.162 213 P CA 1.917 65.012 63.100 -0.010 0.000 0.901 213 P CB 0.025 31.697 31.700 -0.047 0.000 0.793 214 E N 0.178 120.395 120.200 0.029 0.000 2.208 214 E HA -0.207 4.144 4.350 0.002 0.000 0.193 214 E C 1.734 178.343 176.600 0.016 0.000 0.988 214 E CA 1.326 57.737 56.400 0.018 0.000 0.828 214 E CB -0.666 29.047 29.700 0.022 0.000 0.763 214 E HN 0.201 nan 8.360 nan 0.000 0.478 215 E N 0.648 120.863 120.200 0.026 0.000 2.216 215 E HA -0.008 4.343 4.350 0.002 0.000 0.192 215 E C 2.012 178.618 176.600 0.011 0.000 0.988 215 E CA 0.568 56.978 56.400 0.017 0.000 0.834 215 E CB 0.112 29.825 29.700 0.022 0.000 0.772 215 E HN 0.119 nan 8.360 nan 0.000 0.479 216 V N 0.084 120.005 119.914 0.012 0.000 2.427 216 V HA -0.235 3.886 4.120 0.002 0.000 0.248 216 V C 2.113 178.205 176.094 -0.002 0.000 1.051 216 V CA 2.085 64.388 62.300 0.005 0.000 1.048 216 V CB -0.679 31.145 31.823 0.001 0.000 0.666 216 V HN 0.328 nan 8.190 nan 0.000 0.456 217 T N -0.405 114.147 114.554 -0.003 0.000 2.746 217 T HA -0.254 4.097 4.350 0.002 0.000 0.267 217 T C 1.877 176.573 174.700 -0.006 0.000 1.039 217 T CA 1.886 63.981 62.100 -0.007 0.000 1.142 217 T CB -0.203 68.660 68.868 -0.007 0.000 0.866 217 T HN 0.656 nan 8.240 nan 0.000 0.444 218 E N 0.199 120.397 120.200 -0.004 0.000 2.077 218 E HA -0.178 4.173 4.350 0.002 0.000 0.193 218 E C 2.146 178.744 176.600 -0.004 0.000 0.989 218 E CA 1.102 57.499 56.400 -0.006 0.000 0.800 218 E CB -0.154 29.542 29.700 -0.007 0.000 0.746 218 E HN 0.282 nan 8.360 nan 0.000 0.452 219 M N 0.696 120.295 119.600 -0.002 0.000 2.175 219 M HA -0.144 4.337 4.480 0.002 0.000 0.264 219 M C 1.937 178.238 176.300 0.001 0.000 1.063 219 M CA 1.615 56.916 55.300 0.001 0.000 1.119 219 M CB 0.085 32.688 32.600 0.005 0.000 1.377 219 M HN 0.078 nan 8.290 nan 0.000 0.415 220 Q N -0.585 119.213 119.800 -0.003 0.000 2.119 220 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 220 Q C 0.796 176.792 176.000 -0.006 0.000 0.972 220 Q CA 1.020 56.819 55.803 -0.007 0.000 0.847 220 Q CB -0.000 28.730 28.738 -0.013 0.000 0.903 220 Q HN 0.465 nan 8.270 nan 0.000 0.433 221 R N 0.011 120.507 120.500 -0.006 0.000 3.351 221 R HA 0.236 4.577 4.340 0.002 0.000 0.296 221 R C 0.622 176.920 176.300 -0.003 0.000 1.427 221 R CA -0.037 56.059 56.100 -0.006 0.000 1.257 221 R CB 0.389 30.685 30.300 -0.007 0.000 1.378 221 R HN 0.169 nan 8.270 nan 0.000 0.610 222 L N -1.943 119.280 121.223 -0.000 0.000 1.906 222 L HA 0.203 4.544 4.340 0.002 0.000 0.169 222 L C -0.485 176.390 176.870 0.008 0.000 1.261 222 L CA -0.013 54.828 54.840 0.002 0.000 1.110 222 L CB 0.830 42.889 42.059 0.000 0.000 2.318 222 L HN -0.145 nan 8.230 nan 0.000 0.489 223 V N 2.434 122.354 119.914 0.010 0.000 2.521 223 V HA 0.024 4.145 4.120 0.002 0.000 0.286 223 V C 0.401 176.505 176.094 0.015 0.000 1.034 223 V CA 0.061 62.371 62.300 0.017 0.000 1.045 223 V CB 0.807 32.642 31.823 0.020 0.000 0.974 223 V HN 0.202 nan 8.190 nan 0.000 0.480 224 K N 4.043 124.454 120.400 0.019 0.000 2.111 224 K HA 0.506 4.827 4.320 0.002 0.000 0.249 224 K C 0.317 176.926 176.600 0.016 0.000 1.157 224 K CA 0.378 56.673 56.287 0.014 0.000 1.048 224 K CB -0.360 32.148 32.500 0.014 0.000 1.498 224 K HN 1.009 nan 8.250 nan 0.000 0.344 225 G N 1.619 110.428 108.800 0.015 0.000 2.321 225 G HA2 -0.014 3.947 3.960 0.002 0.000 0.296 225 G HA3 -0.014 3.947 3.960 0.002 0.000 0.296 225 G C -1.726 173.188 174.900 0.023 0.000 1.287 225 G CA -0.938 44.174 45.100 0.021 0.000 0.846 225 G HN 0.345 nan 8.290 nan 0.000 0.508 226 E N -0.228 119.994 120.200 0.038 0.000 2.217 226 E HA 0.454 4.805 4.350 0.002 0.000 0.279 226 E C -0.156 176.467 176.600 0.039 0.000 1.068 226 E CA -0.035 56.390 56.400 0.042 0.000 0.882 226 E CB 1.008 30.755 29.700 0.077 0.000 1.039 226 E HN 0.406 nan 8.360 nan 0.000 0.418 227 V N 6.077 126.000 119.914 0.015 0.000 2.311 227 V HA 0.293 4.414 4.120 0.002 0.000 0.275 227 V C -0.437 175.657 176.094 -0.001 0.000 1.022 227 V CA -0.798 61.511 62.300 0.014 0.000 0.830 227 V CB 1.092 32.918 31.823 0.004 0.000 1.012 227 V HN 0.424 nan 8.190 nan 0.000 0.452 228 V N 3.520 123.452 119.914 0.030 0.000 2.555 228 V HA 0.983 5.104 4.120 0.002 0.000 0.302 228 V C 0.202 176.322 176.094 0.043 0.000 1.038 228 V CA -0.378 61.940 62.300 0.031 0.000 0.887 228 V CB 1.546 33.439 31.823 0.116 0.000 0.991 228 V HN 1.001 nan 8.190 nan 0.000 0.434 229 A N 3.128 125.965 122.820 0.028 0.000 2.604 229 A HA 0.890 5.211 4.320 0.002 0.000 0.295 229 A C -0.578 177.028 177.584 0.036 0.000 1.067 229 A CA -0.368 51.686 52.037 0.029 0.000 0.683 229 A CB 2.070 21.078 19.000 0.014 0.000 1.281 229 A HN 1.210 nan 8.150 nan 0.000 0.407 230 S N 0.430 116.164 115.700 0.056 0.000 2.561 230 S HA 0.706 5.178 4.470 0.002 0.000 0.303 230 S C 0.026 174.681 174.600 0.092 0.000 1.110 230 S CA 0.049 58.310 58.200 0.101 0.000 1.034 230 S CB 0.979 64.323 63.200 0.241 0.000 1.010 230 S HN 1.660 nan 8.310 nan 0.000 0.482 231 T N 0.335 114.915 114.554 0.043 0.000 2.860 231 T HA 0.305 4.656 4.350 0.002 0.000 0.299 231 T C 1.018 175.745 174.700 0.045 0.000 1.045 231 T CA -0.608 61.483 62.100 -0.015 0.000 1.071 231 T CB -0.151 68.621 68.868 -0.159 0.000 0.985 231 T HN 0.799 nan 8.240 nan 0.000 0.537 232 F N 0.385 120.362 119.950 0.045 0.000 2.546 232 F HA 0.079 4.607 4.527 0.002 0.000 0.298 232 F C 1.358 177.203 175.800 0.075 0.000 1.120 232 F CA 0.396 58.432 58.000 0.058 0.000 1.456 232 F CB -1.087 37.914 39.000 0.002 0.000 1.088 232 F HN 0.584 nan 8.300 nan 0.000 0.572 233 D N -0.678 119.456 120.400 -0.443 0.000 2.349 233 D HA -0.008 4.633 4.640 0.002 0.000 0.224 233 D C 0.116 176.347 176.300 -0.115 0.000 1.029 233 D CA 0.086 53.917 54.000 -0.281 0.000 0.879 233 D CB -0.428 40.125 40.800 -0.412 0.000 0.906 233 D HN 0.494 nan 8.370 nan 0.000 0.528 234 E N 0.581 120.745 120.200 -0.060 0.000 2.248 234 E HA 0.362 4.713 4.350 0.002 0.000 0.272 234 E C -2.288 174.206 176.600 -0.177 0.000 1.008 234 E CA -2.281 54.061 56.400 -0.097 0.000 0.856 234 E CB 1.058 30.703 29.700 -0.092 0.000 1.120 234 E HN 0.049 nan 8.360 nan 0.000 0.397 235 P HA -0.038 nan 4.420 nan 0.000 0.271 235 P C -0.221 176.788 177.300 -0.485 0.000 1.244 235 P CA 0.070 63.029 63.100 -0.235 0.000 0.793 235 P CB 0.554 32.156 31.700 -0.164 0.000 0.984 236 A N 0.915 123.573 122.820 -0.269 0.000 1.969 236 A HA -0.143 4.178 4.320 0.002 0.000 0.218 236 A C 2.059 179.493 177.584 -0.250 0.000 1.169 236 A CA 1.970 53.882 52.037 -0.208 0.000 0.635 236 A CB -1.702 17.282 19.000 -0.028 0.000 0.810 236 A HN 0.605 nan 8.150 nan 0.000 0.445 237 S N -0.378 115.199 115.700 -0.204 0.000 2.447 237 S HA -0.144 4.327 4.470 0.002 0.000 0.233 237 S C 1.880 176.368 174.600 -0.187 0.000 1.006 237 S CA 1.238 59.343 58.200 -0.158 0.000 0.957 237 S CB -0.265 62.877 63.200 -0.098 0.000 0.773 237 S HN 0.518 nan 8.310 nan 0.000 0.507 238 R N 1.281 121.613 120.500 -0.281 0.000 2.093 238 R HA 0.007 4.348 4.340 0.002 0.000 0.224 238 R C 2.141 178.333 176.300 -0.180 0.000 1.101 238 R CA 1.572 57.530 56.100 -0.236 0.000 0.979 238 R CB -0.732 29.409 30.300 -0.266 0.000 0.877 238 R HN 0.555 nan 8.270 nan 0.000 0.441 239 H N -0.559 118.446 119.070 -0.109 0.000 2.387 239 H HA -0.035 4.523 4.556 0.002 0.000 0.299 239 H C 2.045 177.240 175.328 -0.222 0.000 1.090 239 H CA 1.586 57.548 56.048 -0.144 0.000 1.332 239 H CB -0.486 29.181 29.762 -0.159 0.000 1.386 239 H HN 0.057 nan 8.280 nan 0.000 0.516 240 V N 1.265 121.054 119.914 -0.208 0.000 2.343 240 V HA -0.240 3.881 4.120 0.002 0.000 0.247 240 V C 2.723 178.743 176.094 -0.123 0.000 1.051 240 V CA 1.795 63.884 62.300 -0.351 0.000 1.036 240 V CB -0.512 31.075 31.823 -0.392 0.000 0.654 240 V HN 0.387 nan 8.190 nan 0.000 0.451 241 Q N -0.017 119.739 119.800 -0.073 0.000 2.061 241 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 241 Q C 2.286 178.300 176.000 0.023 0.000 0.984 241 Q CA 2.814 58.606 55.803 -0.018 0.000 0.846 241 Q CB -0.104 28.622 28.738 -0.021 0.000 0.902 241 Q HN 0.700 nan 8.270 nan 0.000 0.421 242 V N -1.416 118.529 119.914 0.052 0.000 2.307 242 V HA -0.113 4.008 4.120 0.002 0.000 0.245 242 V C 2.319 178.486 176.094 0.122 0.000 1.045 242 V CA 1.706 64.082 62.300 0.127 0.000 1.024 242 V CB -1.669 30.240 31.823 0.144 0.000 0.651 242 V HN 0.355 nan 8.190 nan 0.000 0.449 243 A N 0.181 123.045 122.820 0.074 0.000 1.972 243 A HA -0.220 4.101 4.320 0.002 0.000 0.219 243 A C 2.153 179.910 177.584 0.289 0.000 1.169 243 A CA 2.056 54.168 52.037 0.125 0.000 0.635 243 A CB -0.631 18.277 19.000 -0.152 0.000 0.810 243 A HN 0.616 nan 8.150 nan 0.000 0.446 244 E N -1.172 119.136 120.200 0.181 0.000 2.107 244 E HA -0.109 4.242 4.350 0.002 0.000 0.191 244 E C 1.863 178.515 176.600 0.087 0.000 0.982 244 E CA 1.355 57.864 56.400 0.182 0.000 0.809 244 E CB -0.199 29.578 29.700 0.129 0.000 0.756 244 E HN 0.543 nan 8.360 nan 0.000 0.459 245 M N -1.056 118.543 119.600 -0.002 0.000 2.288 245 M HA -0.036 4.445 4.480 0.002 0.000 0.266 245 M C 1.671 177.879 176.300 -0.154 0.000 1.072 245 M CA 0.754 55.942 55.300 -0.187 0.000 1.132 245 M CB 0.239 32.562 32.600 -0.461 0.000 1.386 245 M HN 0.023 nan 8.290 nan 0.000 0.432 246 V N -0.291 119.641 119.914 0.030 0.000 2.323 246 V HA -0.211 3.910 4.120 0.002 0.000 0.244 246 V C 2.203 178.347 176.094 0.083 0.000 1.041 246 V CA 1.611 63.981 62.300 0.118 0.000 1.025 246 V CB -0.631 31.336 31.823 0.241 0.000 0.656 246 V HN 0.480 nan 8.190 nan 0.000 0.451 247 I N -0.050 120.588 120.570 0.114 0.000 2.226 247 I HA -0.168 4.003 4.170 0.002 0.000 0.245 247 I C 2.439 178.541 176.117 -0.025 0.000 1.100 247 I CA 1.670 62.938 61.300 -0.053 0.000 1.374 247 I CB -0.349 37.564 38.000 -0.145 0.000 1.057 247 I HN 0.265 nan 8.210 nan 0.000 0.413 248 E N 0.371 120.581 120.200 0.017 0.000 2.072 248 E HA -0.250 4.101 4.350 0.002 0.000 0.190 248 E C 2.166 178.764 176.600 -0.004 0.000 0.982 248 E CA 0.896 57.308 56.400 0.020 0.000 0.803 248 E CB -0.299 29.412 29.700 0.017 0.000 0.755 248 E HN 0.511 nan 8.360 nan 0.000 0.453 249 K N 0.737 121.120 120.400 -0.029 0.000 2.057 249 K HA -0.101 4.220 4.320 0.002 0.000 0.207 249 K C 2.098 178.706 176.600 0.012 0.000 1.049 249 K CA 1.163 57.437 56.287 -0.022 0.000 0.931 249 K CB -0.051 32.434 32.500 -0.026 0.000 0.714 249 K HN 0.030 nan 8.250 nan 0.000 0.440 250 A N 1.591 124.418 122.820 0.013 0.000 1.908 250 A HA -0.191 4.130 4.320 0.002 0.000 0.218 250 A C 1.943 179.532 177.584 0.009 0.000 1.181 250 A CA 1.718 53.761 52.037 0.009 0.000 0.627 250 A CB -0.384 18.602 19.000 -0.023 0.000 0.818 250 A HN 0.316 nan 8.150 nan 0.000 0.445 251 K N -0.979 119.424 120.400 0.005 0.000 2.103 251 K HA -0.120 4.201 4.320 0.002 0.000 0.207 251 K C 2.209 178.837 176.600 0.047 0.000 1.048 251 K CA 1.208 57.514 56.287 0.032 0.000 0.930 251 K CB -0.123 32.420 32.500 0.071 0.000 0.716 251 K HN 0.225 nan 8.250 nan 0.000 0.444 252 R N 0.609 121.133 120.500 0.040 0.000 2.115 252 R HA 0.010 4.351 4.340 0.002 0.000 0.226 252 R C 2.208 178.578 176.300 0.117 0.000 1.100 252 R CA 0.853 56.985 56.100 0.053 0.000 0.980 252 R CB -0.468 29.842 30.300 0.016 0.000 0.875 252 R HN 0.245 nan 8.270 nan 0.000 0.445 253 L N 0.098 121.375 121.223 0.091 0.000 2.179 253 L HA -0.043 4.298 4.340 0.002 0.000 0.208 253 L C 2.157 179.104 176.870 0.129 0.000 1.096 253 L CA 0.456 55.367 54.840 0.119 0.000 0.779 253 L CB -0.156 41.960 42.059 0.094 0.000 0.922 253 L HN -0.119 nan 8.230 nan 0.000 0.443 254 V N -0.292 119.671 119.914 0.081 0.000 2.759 254 V HA -0.213 3.908 4.120 0.002 0.000 0.256 254 V C 2.171 178.300 176.094 0.058 0.000 1.080 254 V CA 1.370 63.705 62.300 0.058 0.000 1.101 254 V CB -0.442 31.397 31.823 0.026 0.000 0.698 254 V HN 0.458 nan 8.190 nan 0.000 0.477 255 E N -0.754 119.484 120.200 0.063 0.000 2.153 255 E HA -0.170 4.181 4.350 0.002 0.000 0.194 255 E C 1.532 178.105 176.600 -0.045 0.000 0.988 255 E CA 0.834 57.237 56.400 0.006 0.000 0.811 255 E CB -0.130 29.561 29.700 -0.014 0.000 0.746 255 E HN 0.692 nan 8.360 nan 0.000 0.466 256 H N 0.570 119.649 119.070 0.015 0.000 2.607 256 H HA 0.131 4.688 4.556 0.002 0.000 0.288 256 H C 0.064 175.408 175.328 0.026 0.000 1.058 256 H CA 0.297 56.360 56.048 0.025 0.000 1.178 256 H CB 0.046 29.834 29.762 0.044 0.000 1.340 256 H HN 0.082 nan 8.280 nan 0.000 0.591 257 K N 0.521 120.970 120.400 0.082 0.000 3.088 257 K HA -0.196 4.125 4.320 0.002 0.000 0.273 257 K C -0.145 176.492 176.600 0.061 0.000 1.111 257 K CA 0.693 57.012 56.287 0.053 0.000 0.803 257 K CB -0.718 31.803 32.500 0.036 0.000 1.226 257 K HN 0.394 nan 8.250 nan 0.000 0.485 258 K N 0.876 121.323 120.400 0.079 0.000 2.090 258 K HA 0.215 4.536 4.320 0.002 0.000 0.249 258 K C -0.236 176.386 176.600 0.037 0.000 0.995 258 K CA -0.776 55.547 56.287 0.062 0.000 0.914 258 K CB 0.772 33.319 32.500 0.079 0.000 1.057 258 K HN -0.001 nan 8.250 nan 0.000 0.462 259 D N 1.782 122.196 120.400 0.023 0.000 2.359 259 D HA 0.191 4.832 4.640 0.002 0.000 0.230 259 D C -0.802 175.501 176.300 0.005 0.000 1.118 259 D CA -0.211 53.791 54.000 0.005 0.000 0.844 259 D CB 1.513 42.308 40.800 -0.008 0.000 1.059 259 D HN 0.020 nan 8.370 nan 0.000 0.493 260 V N 3.753 123.666 119.914 -0.002 0.000 2.459 260 V HA 0.460 4.581 4.120 0.002 0.000 0.295 260 V C 0.354 176.438 176.094 -0.017 0.000 1.029 260 V CA -0.774 61.527 62.300 0.002 0.000 0.874 260 V CB 1.882 33.712 31.823 0.011 0.000 0.985 260 V HN 0.345 nan 8.190 nan 0.000 0.438 261 I N 5.462 126.030 120.570 -0.004 0.000 2.406 261 I HA 0.522 4.693 4.170 0.002 0.000 0.290 261 I C -0.683 175.443 176.117 0.016 0.000 0.999 261 I CA -0.411 60.884 61.300 -0.008 0.000 1.124 261 I CB 1.866 39.863 38.000 -0.005 0.000 1.289 261 I HN 0.404 nan 8.210 nan 0.000 0.441 262 I N 6.989 127.568 120.570 0.015 0.000 2.362 262 I HA 0.333 4.504 4.170 0.002 0.000 0.289 262 I C -0.578 175.590 176.117 0.084 0.000 0.994 262 I CA -0.500 60.836 61.300 0.060 0.000 1.158 262 I CB 1.510 39.547 38.000 0.062 0.000 1.315 262 I HN 0.355 nan 8.210 nan 0.000 0.451 263 L N 7.399 128.675 121.223 0.089 0.000 2.287 263 L HA 0.364 4.705 4.340 0.002 0.000 0.280 263 L C -0.573 176.355 176.870 0.097 0.000 1.055 263 L CA -0.508 54.382 54.840 0.084 0.000 0.863 263 L CB 1.023 43.118 42.059 0.059 0.000 1.245 263 L HN 0.436 nan 8.230 nan 0.000 0.432 264 L N 3.525 124.820 121.223 0.120 0.000 2.255 264 L HA 0.374 4.715 4.340 0.002 0.000 0.289 264 L C -0.143 176.744 176.870 0.028 0.000 1.046 264 L CA 0.172 55.071 54.840 0.099 0.000 0.816 264 L CB 0.906 43.067 42.059 0.169 0.000 1.197 264 L HN 0.374 nan 8.230 nan 0.000 0.427 265 D N 3.535 123.935 120.400 0.000 0.000 2.295 265 D HA 0.206 4.847 4.640 0.002 0.000 0.248 265 D C -0.533 175.725 176.300 -0.071 0.000 1.154 265 D CA 0.363 54.346 54.000 -0.029 0.000 0.857 265 D CB 0.943 41.730 40.800 -0.021 0.000 1.117 265 D HN 0.687 nan 8.370 nan 0.000 0.468 266 S N 3.050 118.696 115.700 -0.091 0.000 3.471 266 S HA -0.163 4.308 4.470 0.002 0.000 0.577 266 S C 0.918 175.411 174.600 -0.179 0.000 0.626 266 S CA -0.248 57.874 58.200 -0.130 0.000 1.399 266 S CB -0.569 62.553 63.200 -0.129 0.000 0.984 266 S HN 0.608 nan 8.310 nan 0.000 0.905 267 I N 3.796 124.228 120.570 -0.229 0.000 3.228 267 I HA -0.053 4.118 4.170 0.002 0.000 0.279 267 I C 2.319 178.222 176.117 -0.356 0.000 1.221 267 I CA 1.914 63.002 61.300 -0.353 0.000 1.458 267 I CB -0.653 37.030 38.000 -0.527 0.000 1.105 267 I HN 0.883 nan 8.210 nan 0.000 0.445 268 T N -1.688 112.717 114.554 -0.249 0.000 3.023 268 T HA -0.019 4.332 4.350 0.002 0.000 0.266 268 T C 1.804 176.439 174.700 -0.108 0.000 1.093 268 T CA 0.401 62.408 62.100 -0.154 0.000 1.129 268 T CB -0.169 68.645 68.868 -0.089 0.000 0.899 268 T HN 0.163 nan 8.240 nan 0.000 0.491 269 R N 0.086 120.504 120.500 -0.136 0.000 2.246 269 R HA 0.344 4.686 4.340 0.002 0.000 0.199 269 R C 2.043 178.254 176.300 -0.149 0.000 0.984 269 R CA 0.175 56.196 56.100 -0.132 0.000 1.015 269 R CB -0.667 29.535 30.300 -0.164 0.000 0.930 269 R HN 0.370 nan 8.270 nan 0.000 0.475 270 L N 0.601 121.722 121.223 -0.169 0.000 2.127 270 L HA 0.172 4.513 4.340 0.002 0.000 0.203 270 L C 2.042 178.908 176.870 -0.007 0.000 1.080 270 L CA 1.612 56.355 54.840 -0.162 0.000 0.768 270 L CB -0.638 41.268 42.059 -0.255 0.000 0.924 270 L HN 0.058 nan 8.230 nan 0.000 0.444 271 A N -0.432 122.397 122.820 0.015 0.000 2.015 271 A HA -0.186 4.135 4.320 0.002 0.000 0.219 271 A C 2.515 180.181 177.584 0.136 0.000 1.163 271 A CA 1.501 53.629 52.037 0.153 0.000 0.646 271 A CB -0.619 18.465 19.000 0.140 0.000 0.806 271 A HN 0.486 nan 8.150 nan 0.000 0.448 272 R N -0.509 120.024 120.500 0.055 0.000 2.090 272 R HA -0.026 4.315 4.340 0.002 0.000 0.228 272 R C 2.258 178.593 176.300 0.058 0.000 1.110 272 R CA 1.186 57.316 56.100 0.050 0.000 0.973 272 R CB -0.286 30.021 30.300 0.013 0.000 0.869 272 R HN 0.445 nan 8.270 nan 0.000 0.440 273 A N -0.264 122.574 122.820 0.030 0.000 1.969 273 A HA -0.141 4.180 4.320 0.002 0.000 0.218 273 A C 1.654 179.219 177.584 -0.032 0.000 1.169 273 A CA 0.903 52.945 52.037 0.009 0.000 0.635 273 A CB -0.513 18.487 19.000 0.000 0.000 0.810 273 A HN 0.400 nan 8.150 nan 0.000 0.445 274 Y N 0.035 120.356 120.300 0.034 0.000 2.439 274 Y HA -0.101 4.450 4.550 0.001 0.000 0.292 274 Y C 2.352 178.279 175.900 0.044 0.000 1.130 274 Y CA 1.115 59.237 58.100 0.037 0.000 1.254 274 Y CB -0.406 38.077 38.460 0.039 0.000 1.000 274 Y HN 0.494 nan 8.280 nan 0.000 0.554 275 N N -0.224 118.590 118.700 0.191 0.000 2.171 275 N HA -0.140 4.601 4.740 0.002 0.000 0.184 275 N C 1.666 177.232 175.510 0.093 0.000 1.021 275 N CA 1.987 55.115 53.050 0.129 0.000 0.854 275 N CB -0.329 38.219 38.487 0.103 0.000 0.994 275 N HN 0.306 nan 8.380 nan 0.000 0.426 276 T N -3.271 111.329 114.554 0.076 0.000 3.100 276 T HA 0.110 4.461 4.350 0.002 0.000 0.253 276 T C 1.456 176.184 174.700 0.047 0.000 1.118 276 T CA 0.241 62.373 62.100 0.053 0.000 1.058 276 T CB -0.036 68.856 68.868 0.040 0.000 0.953 276 T HN -0.015 nan 8.240 nan 0.000 0.515 277 V N 1.027 120.977 119.914 0.061 0.000 3.621 277 V HA 0.409 4.530 4.120 0.002 0.000 0.285 277 V C -0.060 176.081 176.094 0.078 0.000 1.346 277 V CA -0.054 62.278 62.300 0.054 0.000 1.104 277 V CB 0.362 32.204 31.823 0.033 0.000 0.913 277 V HN 0.387 nan 8.190 nan 0.000 0.432 278 V N 3.382 123.349 119.914 0.088 0.000 2.487 278 V HA 0.479 4.600 4.120 0.002 0.000 0.298 278 V C -1.960 174.171 176.094 0.062 0.000 1.028 278 V CA -1.473 60.878 62.300 0.085 0.000 0.860 278 V CB 1.847 33.734 31.823 0.107 0.000 0.991 278 V HN 0.341 nan 8.190 nan 0.000 0.427 279 P HA 0.317 nan 4.420 nan 0.000 0.271 279 P C -0.261 177.060 177.300 0.035 0.000 1.233 279 P CA -0.150 62.974 63.100 0.039 0.000 0.789 279 P CB 0.817 32.537 31.700 0.034 0.000 0.951 286 T N 1.187 115.751 114.554 0.018 0.000 3.358 286 T HA 0.260 4.611 4.350 0.002 0.000 0.263 286 T C 0.674 175.387 174.700 0.021 0.000 0.998 286 T CA 0.700 62.810 62.100 0.018 0.000 1.130 286 T CB 1.038 69.917 68.868 0.018 0.000 1.165 286 T HN 0.697 nan 8.240 nan 0.000 0.426 287 G N -0.233 108.582 108.800 0.026 0.000 5.084 287 G HA2 0.485 4.446 3.960 0.002 0.000 0.241 287 G HA3 0.485 4.446 3.960 0.002 0.000 0.241 287 G C 0.810 175.726 174.900 0.028 0.000 0.918 287 G CA 0.181 45.297 45.100 0.026 0.000 0.754 287 G HN 0.835 nan 8.290 nan 0.000 0.478 288 G N -0.853 107.963 108.800 0.027 0.000 2.218 288 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 288 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 288 G C 0.278 175.199 174.900 0.035 0.000 0.994 288 G CA 0.229 45.346 45.100 0.029 0.000 0.637 288 G HN 1.250 nan 8.290 nan 0.000 0.505 289 V N 1.751 121.688 119.914 0.039 0.000 2.509 289 V HA 0.545 4.666 4.120 0.002 0.000 0.284 289 V C 0.113 176.231 176.094 0.040 0.000 1.047 289 V CA -0.705 61.623 62.300 0.047 0.000 0.952 289 V CB 1.596 33.453 31.823 0.056 0.000 0.988 289 V HN 0.296 nan 8.190 nan 0.000 0.469 290 D N 3.939 124.365 120.400 0.045 0.000 2.339 290 D HA 0.288 4.929 4.640 0.002 0.000 0.245 290 D C 0.915 177.234 176.300 0.031 0.000 1.115 290 D CA 0.554 54.577 54.000 0.037 0.000 0.917 290 D CB 2.169 42.995 40.800 0.043 0.000 1.192 290 D HN 0.687 nan 8.370 nan 0.000 0.428 291 A N 3.271 126.102 122.820 0.019 0.000 1.908 291 A HA -0.210 4.111 4.320 0.002 0.000 0.218 291 A C 1.400 178.988 177.584 0.005 0.000 1.181 291 A CA 1.504 53.546 52.037 0.008 0.000 0.627 291 A CB -0.287 18.712 19.000 -0.000 0.000 0.818 291 A HN 0.728 nan 8.150 nan 0.000 0.445 292 N N -0.677 118.031 118.700 0.013 0.000 2.214 292 N HA 0.322 5.063 4.740 0.002 0.000 0.214 292 N C 1.128 176.671 175.510 0.055 0.000 1.132 292 N CA 0.805 53.864 53.050 0.015 0.000 0.856 292 N CB -0.008 38.477 38.487 -0.004 0.000 1.020 292 N HN 0.290 nan 8.380 nan 0.000 0.509 293 A N 1.022 123.878 122.820 0.059 0.000 1.969 293 A HA 0.096 4.417 4.320 0.002 0.000 0.218 293 A C 2.003 179.637 177.584 0.084 0.000 1.169 293 A CA 0.573 52.661 52.037 0.084 0.000 0.635 293 A CB -0.469 18.586 19.000 0.092 0.000 0.810 293 A HN 0.266 nan 8.150 nan 0.000 0.445 294 L N -0.733 120.533 121.223 0.072 0.000 2.627 294 L HA -0.005 4.336 4.340 0.002 0.000 0.233 294 L C 2.103 178.994 176.870 0.035 0.000 1.144 294 L CA 0.351 55.232 54.840 0.069 0.000 0.892 294 L CB -0.560 41.514 42.059 0.025 0.000 1.039 294 L HN 0.607 nan 8.230 nan 0.000 0.442 295 H N 0.621 119.649 119.070 -0.071 0.000 2.333 295 H HA -0.062 4.495 4.556 0.002 0.000 0.302 295 H C 2.049 177.303 175.328 -0.123 0.000 1.075 295 H CA 1.030 57.024 56.048 -0.090 0.000 1.348 295 H CB 0.446 30.163 29.762 -0.075 0.000 1.393 295 H HN 0.238 nan 8.280 nan 0.000 0.509 296 R N -0.091 120.161 120.500 -0.413 0.000 2.075 296 R HA -0.057 4.284 4.340 0.002 0.000 0.232 296 R C -0.607 175.365 176.300 -0.548 0.000 1.126 296 R CA 1.123 56.816 56.100 -0.678 0.000 0.963 296 R CB -1.506 28.167 30.300 -1.045 0.000 0.858 296 R HN 0.473 nan 8.270 nan 0.000 0.435 297 P HA -0.090 nan 4.420 nan 0.000 0.217 297 P C 0.941 178.485 177.300 0.406 0.000 1.150 297 P CA 1.305 64.477 63.100 0.120 0.000 0.832 297 P CB -0.055 31.847 31.700 0.337 0.000 0.787 298 K N -0.533 120.045 120.400 0.297 0.000 2.148 298 K HA -0.070 4.251 4.320 0.002 0.000 0.204 298 K C 2.293 178.996 176.600 0.171 0.000 1.050 298 K CA 0.968 57.404 56.287 0.249 0.000 0.942 298 K CB -0.156 32.321 32.500 -0.039 0.000 0.724 298 K HN 0.050 nan 8.250 nan 0.000 0.446 299 R N -0.153 120.349 120.500 0.003 0.000 2.066 299 R HA -0.114 4.227 4.340 0.002 0.000 0.232 299 R C 2.211 178.542 176.300 0.051 0.000 1.131 299 R CA 1.407 57.467 56.100 -0.066 0.000 0.955 299 R CB -0.396 29.753 30.300 -0.250 0.000 0.851 299 R HN 0.200 nan 8.270 nan 0.000 0.432 300 F N 0.577 120.533 119.950 0.009 0.000 2.069 300 F HA -0.256 4.272 4.527 0.002 0.000 0.298 300 F C 2.079 177.970 175.800 0.152 0.000 1.113 300 F CA 1.620 59.672 58.000 0.087 0.000 1.214 300 F CB -0.407 38.682 39.000 0.148 0.000 0.978 300 F HN -0.070 nan 8.300 nan 0.000 0.474 301 F N 0.594 120.757 119.950 0.354 0.000 2.128 301 F HA 0.029 4.557 4.527 0.002 0.000 0.295 301 F C 2.386 178.235 175.800 0.082 0.000 1.100 301 F CA 1.386 59.540 58.000 0.256 0.000 1.260 301 F CB -0.804 38.427 39.000 0.385 0.000 1.009 301 F HN -0.009 nan 8.300 nan 0.000 0.476 302 G N -0.502 108.341 108.800 0.072 0.000 2.559 302 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 302 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 302 G C 1.625 176.439 174.900 -0.144 0.000 1.126 302 G CA 0.527 45.581 45.100 -0.076 0.000 0.778 302 G HN 0.529 nan 8.290 nan 0.000 0.543 303 A N 0.386 123.109 122.820 -0.163 0.000 2.121 303 A HA 0.518 4.839 4.320 0.002 0.000 0.218 303 A C 1.772 179.238 177.584 -0.196 0.000 1.154 303 A CA 0.987 52.915 52.037 -0.181 0.000 0.679 303 A CB -0.306 18.565 19.000 -0.215 0.000 0.795 303 A HN 0.768 nan 8.150 nan 0.000 0.458 304 A N 1.258 123.921 122.820 -0.262 0.000 2.476 304 A HA 0.495 4.816 4.320 0.002 0.000 0.275 304 A C 0.562 178.026 177.584 -0.199 0.000 1.133 304 A CA -0.131 51.749 52.037 -0.262 0.000 0.797 304 A CB -0.283 18.497 19.000 -0.367 0.000 1.081 304 A HN 0.701 nan 8.150 nan 0.000 0.510 305 R N 1.766 122.187 120.500 -0.132 0.000 2.663 305 R HA 0.410 4.751 4.340 0.002 0.000 0.267 305 R C -1.190 175.101 176.300 -0.015 0.000 1.038 305 R CA -0.950 55.122 56.100 -0.048 0.000 0.886 305 R CB 0.812 31.093 30.300 -0.032 0.000 1.249 305 R HN 0.492 nan 8.270 nan 0.000 0.463 306 N N 0.716 119.450 118.700 0.057 0.000 2.514 306 N HA 0.212 4.953 4.740 0.002 0.000 0.277 306 N C -1.033 174.491 175.510 0.022 0.000 1.126 306 N CA -0.283 52.796 53.050 0.049 0.000 0.978 306 N CB 1.451 39.992 38.487 0.089 0.000 1.106 306 N HN 0.438 nan 8.380 nan 0.000 0.461 307 V N 3.726 123.646 119.914 0.011 0.000 2.370 307 V HA 0.140 4.261 4.120 0.002 0.000 0.279 307 V C 1.420 177.518 176.094 0.006 0.000 1.029 307 V CA -0.474 61.831 62.300 0.007 0.000 0.870 307 V CB 1.159 32.986 31.823 0.006 0.000 0.984 307 V HN 0.839 nan 8.190 nan 0.000 0.451 308 E N 3.197 123.399 120.200 0.004 0.000 2.110 308 E HA -0.181 4.170 4.350 0.002 0.000 0.193 308 E C 1.661 178.262 176.600 0.001 0.000 0.988 308 E CA 1.272 57.673 56.400 0.001 0.000 0.804 308 E CB 0.350 30.049 29.700 -0.001 0.000 0.745 308 E HN 0.808 nan 8.360 nan 0.000 0.458 309 E N -0.223 119.978 120.200 0.001 0.000 2.110 309 E HA -0.036 4.315 4.350 0.002 0.000 0.193 309 E C 0.931 177.532 176.600 0.002 0.000 0.988 309 E CA 1.061 57.461 56.400 -0.000 0.000 0.804 309 E CB 0.097 29.795 29.700 -0.003 0.000 0.745 309 E HN 0.251 nan 8.360 nan 0.000 0.458 310 G N -0.565 108.238 108.800 0.005 0.000 2.322 310 G HA2 0.389 4.350 3.960 0.002 0.000 0.289 310 G HA3 0.389 4.350 3.960 0.002 0.000 0.289 310 G C -0.072 174.836 174.900 0.012 0.000 1.687 310 G CA -0.050 45.056 45.100 0.009 0.000 0.944 310 G HN 0.485 nan 8.290 nan 0.000 0.718 311 G N -0.365 108.443 108.800 0.014 0.000 2.760 311 G HA2 0.493 4.454 3.960 0.002 0.000 0.246 311 G HA3 0.493 4.454 3.960 0.002 0.000 0.246 311 G C 0.157 175.061 174.900 0.006 0.000 1.359 311 G CA 0.689 45.797 45.100 0.014 0.000 0.861 311 G HN 2.936 nan 8.290 nan 0.000 0.541 312 S N -2.004 113.695 115.700 -0.001 0.000 2.578 312 S HA 0.662 5.133 4.470 0.002 0.000 0.272 312 S C -1.452 173.129 174.600 -0.031 0.000 1.145 312 S CA -0.098 58.093 58.200 -0.015 0.000 0.835 312 S CB 1.913 65.103 63.200 -0.017 0.000 1.104 312 S HN 2.244 nan 8.310 nan 0.000 0.458 313 L N 2.056 123.246 121.223 -0.055 0.000 2.343 313 L HA 0.799 5.140 4.340 0.002 0.000 0.278 313 L C -0.271 176.524 176.870 -0.125 0.000 0.996 313 L CA 0.234 55.025 54.840 -0.081 0.000 0.831 313 L CB 1.649 43.653 42.059 -0.092 0.000 1.232 313 L HN 1.063 nan 8.230 nan 0.000 0.413 314 T N 5.914 120.397 114.554 -0.118 0.000 2.792 314 T HA 0.675 5.026 4.350 0.002 0.000 0.280 314 T C -0.522 174.109 174.700 -0.115 0.000 0.990 314 T CA -0.362 61.648 62.100 -0.150 0.000 0.960 314 T CB 0.325 69.113 68.868 -0.133 0.000 0.939 314 T HN 0.483 nan 8.240 nan 0.000 0.439 315 I N 5.502 125.987 120.570 -0.141 0.000 2.389 315 I HA 0.434 4.605 4.170 0.002 0.000 0.288 315 I C -0.772 175.369 176.117 0.040 0.000 0.999 315 I CA -0.969 60.307 61.300 -0.041 0.000 1.129 315 I CB 1.723 39.689 38.000 -0.057 0.000 1.288 315 I HN 0.580 nan 8.210 nan 0.000 0.444 316 I N 6.608 127.233 120.570 0.091 0.000 2.337 316 I HA 0.510 4.681 4.170 0.002 0.000 0.285 316 I C 0.239 176.449 176.117 0.155 0.000 1.041 316 I CA 0.079 61.451 61.300 0.119 0.000 1.199 316 I CB 1.296 39.336 38.000 0.066 0.000 1.370 316 I HN 0.559 nan 8.210 nan 0.000 0.470 317 A N 3.887 126.836 122.820 0.215 0.000 2.350 317 A HA 0.820 5.141 4.320 0.002 0.000 0.324 317 A C 0.087 177.679 177.584 0.012 0.000 1.118 317 A CA -0.587 51.521 52.037 0.118 0.000 0.783 317 A CB 0.844 19.918 19.000 0.124 0.000 1.236 317 A HN 0.614 nan 8.150 nan 0.000 0.457 318 T N 0.011 114.544 114.554 -0.035 0.000 2.771 318 T HA 0.655 5.006 4.350 0.002 0.000 0.291 318 T C -0.016 174.616 174.700 -0.113 0.000 0.954 318 T CA 0.045 62.108 62.100 -0.061 0.000 1.045 318 T CB 1.290 70.130 68.868 -0.047 0.000 0.917 318 T HN 1.381 nan 8.240 nan 0.000 0.484 319 A N 4.906 127.663 122.820 -0.105 0.000 2.271 319 A HA 0.652 4.973 4.320 0.002 0.000 0.317 319 A C 0.220 177.737 177.584 -0.113 0.000 1.245 319 A CA -1.003 50.974 52.037 -0.099 0.000 0.857 319 A CB 0.306 19.314 19.000 0.014 0.000 1.175 319 A HN 0.956 nan 8.150 nan 0.000 0.512 320 L N 2.880 124.038 121.223 -0.108 0.000 2.367 320 L HA 0.481 4.822 4.340 0.002 0.000 0.275 320 L C -0.169 176.612 176.870 -0.148 0.000 1.129 320 L CA -0.127 54.644 54.840 -0.115 0.000 0.839 320 L CB 0.631 42.636 42.059 -0.090 0.000 1.133 320 L HN 0.689 nan 8.230 nan 0.000 0.453 321 I N 1.204 121.668 120.570 -0.177 0.000 3.264 321 I HA 0.324 4.495 4.170 0.002 0.000 0.315 321 I C -0.623 175.418 176.117 -0.128 0.000 1.154 321 I CA -0.144 61.030 61.300 -0.210 0.000 0.962 321 I CB 1.962 39.728 38.000 -0.390 0.000 1.265 321 I HN 0.637 nan 8.210 nan 0.000 0.463 322 D N 1.773 122.111 120.400 -0.104 0.000 2.689 322 D HA -0.171 4.470 4.640 0.002 0.000 0.237 322 D C 0.565 176.835 176.300 -0.051 0.000 1.148 322 D CA 1.340 55.303 54.000 -0.063 0.000 0.656 322 D CB -0.574 40.193 40.800 -0.054 0.000 1.050 322 D HN 0.680 nan 8.370 nan 0.000 0.426 323 T N -1.847 112.677 114.554 -0.050 0.000 3.033 323 T HA 0.374 4.726 4.350 0.002 0.000 0.248 323 T C 1.755 176.436 174.700 -0.031 0.000 1.040 323 T CA 0.610 62.684 62.100 -0.043 0.000 1.133 323 T CB 0.516 69.356 68.868 -0.046 0.000 0.895 323 T HN 0.562 nan 8.240 nan 0.000 0.465 324 G N 1.329 110.115 108.800 -0.024 0.000 2.179 324 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 324 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 324 G C 0.273 175.167 174.900 -0.010 0.000 0.990 324 G CA 0.210 45.300 45.100 -0.015 0.000 0.646 324 G HN 0.631 nan 8.290 nan 0.000 0.517 325 S N 0.188 115.882 115.700 -0.010 0.000 2.437 325 S HA 0.588 5.059 4.470 0.002 0.000 0.305 325 S C 1.515 176.121 174.600 0.009 0.000 1.109 325 S CA -0.439 57.760 58.200 -0.003 0.000 1.099 325 S CB 0.916 64.112 63.200 -0.008 0.000 1.004 325 S HN 0.182 nan 8.310 nan 0.000 0.475 326 K N 3.992 124.401 120.400 0.015 0.000 2.211 326 K HA -0.064 4.257 4.320 0.002 0.000 0.203 326 K C 1.736 178.356 176.600 0.034 0.000 1.050 326 K CA 0.937 57.238 56.287 0.025 0.000 0.945 326 K CB -0.245 32.268 32.500 0.022 0.000 0.732 326 K HN 0.697 nan 8.250 nan 0.000 0.451 327 M N 1.023 120.640 119.600 0.029 0.000 2.175 327 M HA -0.156 4.325 4.480 0.002 0.000 0.264 327 M C 0.848 177.175 176.300 0.046 0.000 1.063 327 M CA 1.632 56.954 55.300 0.037 0.000 1.119 327 M CB 0.100 32.718 32.600 0.030 0.000 1.377 327 M HN -0.039 nan 8.290 nan 0.000 0.415 328 D N 0.025 120.444 120.400 0.031 0.000 2.224 328 D HA -0.146 4.495 4.640 0.002 0.000 0.205 328 D C 1.933 178.274 176.300 0.068 0.000 0.965 328 D CA 0.865 54.884 54.000 0.031 0.000 0.852 328 D CB -0.228 40.569 40.800 -0.004 0.000 0.947 328 D HN 0.378 nan 8.370 nan 0.000 0.494 329 E N 0.709 120.949 120.200 0.066 0.000 2.072 329 E HA -0.079 4.272 4.350 0.002 0.000 0.190 329 E C 2.076 178.759 176.600 0.137 0.000 0.982 329 E CA 0.203 56.663 56.400 0.101 0.000 0.803 329 E CB -0.145 29.596 29.700 0.067 0.000 0.755 329 E HN 0.058 nan 8.360 nan 0.000 0.453 330 V N 0.695 120.668 119.914 0.098 0.000 2.667 330 V HA -0.139 3.982 4.120 0.002 0.000 0.252 330 V C 2.190 178.348 176.094 0.107 0.000 1.065 330 V CA 0.840 63.192 62.300 0.086 0.000 1.083 330 V CB -0.170 31.688 31.823 0.059 0.000 0.692 330 V HN 0.184 nan 8.190 nan 0.000 0.468 331 I N -1.004 119.650 120.570 0.141 0.000 2.286 331 I HA -0.180 3.991 4.170 0.002 0.000 0.245 331 I C 2.299 178.583 176.117 0.277 0.000 1.104 331 I CA 1.788 63.214 61.300 0.211 0.000 1.397 331 I CB -0.425 37.678 38.000 0.171 0.000 1.072 331 I HN 0.462 nan 8.210 nan 0.000 0.417 332 Y N 2.177 122.536 120.300 0.099 0.000 2.181 332 Y HA -0.260 4.291 4.550 0.002 0.000 0.288 332 Y C 2.455 178.414 175.900 0.098 0.000 1.146 332 Y CA 1.588 59.738 58.100 0.083 0.000 1.164 332 Y CB -0.191 38.287 38.460 0.030 0.000 0.982 332 Y HN 0.119 nan 8.280 nan 0.000 0.515 333 E N 0.231 120.412 120.200 -0.031 0.000 2.209 333 E HA -0.186 4.165 4.350 0.002 0.000 0.196 333 E C 1.896 178.414 176.600 -0.137 0.000 0.993 333 E CA 1.299 57.624 56.400 -0.124 0.000 0.819 333 E CB -0.092 29.609 29.700 0.003 0.000 0.745 333 E HN 0.647 nan 8.360 nan 0.000 0.477 334 E N -0.616 119.535 120.200 -0.082 0.000 2.190 334 E HA -0.005 4.346 4.350 0.002 0.000 0.191 334 E C 1.464 177.888 176.600 -0.294 0.000 0.978 334 E CA 0.329 56.627 56.400 -0.170 0.000 0.839 334 E CB -0.064 29.529 29.700 -0.178 0.000 0.787 334 E HN 0.273 nan 8.360 nan 0.000 0.473 335 F N 1.054 120.919 119.950 -0.142 0.000 2.727 335 F HA 0.143 4.671 4.527 0.002 0.000 0.302 335 F C 1.104 176.802 175.800 -0.170 0.000 1.097 335 F CA -0.118 57.797 58.000 -0.143 0.000 1.330 335 F CB 0.396 39.264 39.000 -0.221 0.000 1.084 335 F HN -0.284 nan 8.300 nan 0.000 0.578 336 K N 0.427 120.721 120.400 -0.177 0.000 2.383 336 K HA 0.356 4.677 4.320 0.002 0.000 0.286 336 K C 1.178 177.736 176.600 -0.070 0.000 1.051 336 K CA 0.937 57.072 56.287 -0.253 0.000 0.974 336 K CB 0.157 32.340 32.500 -0.528 0.000 0.968 336 K HN 0.344 nan 8.250 nan 0.000 0.475 337 G N 2.530 111.344 108.800 0.025 0.000 2.217 337 G HA2 -0.358 3.603 3.960 0.002 0.000 0.246 337 G HA3 -0.358 3.603 3.960 0.002 0.000 0.246 337 G C 0.829 175.786 174.900 0.094 0.000 0.990 337 G CA 0.650 45.785 45.100 0.059 0.000 0.627 337 G HN 0.761 nan 8.290 nan 0.000 0.522 338 T N -0.729 113.907 114.554 0.136 0.000 3.007 338 T HA 0.396 4.747 4.350 0.002 0.000 0.270 338 T C 1.625 176.469 174.700 0.239 0.000 1.107 338 T CA 1.614 63.826 62.100 0.188 0.000 1.118 338 T CB 0.065 69.088 68.868 0.258 0.000 0.889 338 T HN 1.448 nan 8.240 nan 0.000 0.506 339 G N -0.008 108.968 108.800 0.293 0.000 2.535 339 G HA2 0.443 4.404 3.960 0.002 0.000 0.303 339 G HA3 0.443 4.404 3.960 0.002 0.000 0.303 339 G C 0.373 175.364 174.900 0.152 0.000 1.237 339 G CA -0.698 44.538 45.100 0.227 0.000 0.986 339 G HN 0.262 nan 8.290 nan 0.000 0.494 340 N N -1.150 117.632 118.700 0.138 0.000 2.545 340 N HA 0.046 4.787 4.740 0.002 0.000 0.190 340 N C 0.587 176.181 175.510 0.141 0.000 1.043 340 N CA 0.034 53.180 53.050 0.160 0.000 0.879 340 N CB 0.383 39.043 38.487 0.289 0.000 1.210 340 N HN 0.334 nan 8.380 nan 0.000 0.437 341 M N 2.516 122.192 119.600 0.127 0.000 2.268 341 M HA 0.211 4.692 4.480 0.002 0.000 0.344 341 M C -1.445 174.932 176.300 0.130 0.000 1.106 341 M CA -0.153 55.213 55.300 0.110 0.000 1.010 341 M CB 1.221 33.869 32.600 0.081 0.000 1.649 341 M HN 0.059 nan 8.290 nan 0.000 0.443 342 E N 4.778 125.063 120.200 0.141 0.000 2.241 342 E HA 0.535 4.886 4.350 0.002 0.000 0.263 342 E C -1.961 174.752 176.600 0.188 0.000 0.882 342 E CA -0.960 55.541 56.400 0.168 0.000 0.769 342 E CB 2.408 32.243 29.700 0.226 0.000 1.185 342 E HN 0.647 nan 8.360 nan 0.000 0.415 343 L N 3.056 124.356 121.223 0.128 0.000 2.307 343 L HA 0.446 4.787 4.340 0.002 0.000 0.284 343 L C -1.336 175.587 176.870 0.089 0.000 1.023 343 L CA -0.390 54.532 54.840 0.136 0.000 0.810 343 L CB 1.013 43.123 42.059 0.085 0.000 1.231 343 L HN 0.634 nan 8.230 nan 0.000 0.423 344 H N 4.402 123.506 119.070 0.056 0.000 2.472 344 H HA 0.676 5.233 4.556 0.002 0.000 0.338 344 H C -1.024 174.330 175.328 0.044 0.000 1.133 344 H CA -0.251 55.826 56.048 0.047 0.000 1.216 344 H CB 1.552 31.343 29.762 0.048 0.000 1.497 344 H HN 0.491 nan 8.280 nan 0.000 0.500 345 L N 1.672 122.956 121.223 0.101 0.000 2.356 345 L HA 0.374 4.715 4.340 0.002 0.000 0.277 345 L C 0.020 176.927 176.870 0.062 0.000 0.996 345 L CA -0.671 54.216 54.840 0.078 0.000 0.822 345 L CB 1.913 44.002 42.059 0.049 0.000 1.256 345 L HN 0.484 nan 8.230 nan 0.000 0.413 346 S N 2.004 117.739 115.700 0.059 0.000 2.554 346 S HA 0.316 4.787 4.470 0.002 0.000 0.278 346 S C 0.931 175.539 174.600 0.013 0.000 1.242 346 S CA -0.540 57.682 58.200 0.036 0.000 1.051 346 S CB 1.214 64.435 63.200 0.034 0.000 0.986 346 S HN 0.642 nan 8.310 nan 0.000 0.502 347 R N 2.214 122.716 120.500 0.004 0.000 2.236 347 R HA 0.103 4.444 4.340 0.002 0.000 0.208 347 R C 1.260 177.553 176.300 -0.013 0.000 1.036 347 R CA 0.628 56.725 56.100 -0.004 0.000 1.001 347 R CB -0.066 30.229 30.300 -0.009 0.000 0.896 347 R HN 0.582 nan 8.270 nan 0.000 0.464 348 K N 0.373 120.766 120.400 -0.013 0.000 2.076 348 K HA -0.075 4.246 4.320 0.002 0.000 0.204 348 K C 1.918 178.497 176.600 -0.036 0.000 1.051 348 K CA 0.651 56.927 56.287 -0.020 0.000 0.949 348 K CB -0.293 32.200 32.500 -0.012 0.000 0.726 348 K HN 0.094 nan 8.250 nan 0.000 0.443 349 I N 1.272 121.819 120.570 -0.038 0.000 2.830 349 I HA -0.085 4.086 4.170 0.002 0.000 0.263 349 I C 1.750 177.784 176.117 -0.139 0.000 1.230 349 I CA 0.649 61.907 61.300 -0.071 0.000 1.480 349 I CB -0.114 37.860 38.000 -0.044 0.000 1.095 349 I HN 0.041 nan 8.210 nan 0.000 0.455 350 A N -0.269 122.487 122.820 -0.107 0.000 2.119 350 A HA -0.042 4.279 4.320 0.002 0.000 0.216 350 A C 2.099 179.613 177.584 -0.117 0.000 1.152 350 A CA 0.808 52.765 52.037 -0.134 0.000 0.708 350 A CB -0.432 18.558 19.000 -0.016 0.000 0.805 350 A HN 0.409 nan 8.150 nan 0.000 0.460 351 E N 0.775 120.927 120.200 -0.080 0.000 2.007 351 E HA -0.103 4.248 4.350 0.002 0.000 0.194 351 E C 0.728 177.286 176.600 -0.070 0.000 0.999 351 E CA 0.659 57.027 56.400 -0.053 0.000 0.811 351 E CB -0.295 29.383 29.700 -0.037 0.000 0.762 351 E HN 0.360 nan 8.360 nan 0.000 0.450 352 K N 1.642 121.988 120.400 -0.091 0.000 2.326 352 K HA 0.031 4.352 4.320 0.002 0.000 0.275 352 K C 0.115 176.609 176.600 -0.177 0.000 1.018 352 K CA -0.100 56.130 56.287 -0.095 0.000 0.962 352 K CB 0.436 32.889 32.500 -0.079 0.000 0.953 352 K HN -0.160 nan 8.250 nan 0.000 0.475 353 R N 2.614 123.039 120.500 -0.124 0.000 4.432 353 R HA 0.027 4.368 4.340 0.002 0.000 0.165 353 R C -0.783 175.350 176.300 -0.279 0.000 1.929 353 R CA 0.070 56.086 56.100 -0.142 0.000 1.469 353 R CB -0.549 29.776 30.300 0.043 0.000 1.368 353 R HN 0.164 nan 8.270 nan 0.000 0.811 354 V N 3.785 123.345 119.914 -0.591 0.000 2.448 354 V HA 0.487 4.608 4.120 0.002 0.000 0.295 354 V C -0.642 174.947 176.094 -0.841 0.000 1.025 354 V CA -0.634 61.386 62.300 -0.467 0.000 0.859 354 V CB 1.272 32.942 31.823 -0.255 0.000 0.988 354 V HN 0.222 nan 8.190 nan 0.000 0.431 355 F N 5.466 125.425 119.950 0.015 0.000 2.569 355 F HA 0.674 5.202 4.527 0.002 0.000 0.312 355 F C -2.003 173.808 175.800 0.019 0.000 1.109 355 F CA -2.024 55.986 58.000 0.017 0.000 0.919 355 F CB 2.116 41.123 39.000 0.012 0.000 1.211 355 F HN 0.335 nan 8.300 nan 0.000 0.446 356 P HA 0.343 nan 4.420 nan 0.000 0.289 356 P C -0.229 177.138 177.300 0.112 0.000 1.299 356 P CA -0.340 62.897 63.100 0.228 0.000 0.766 356 P CB 1.107 32.904 31.700 0.163 0.000 1.226 357 A N -0.451 122.438 122.820 0.115 0.000 2.308 357 A HA 0.196 4.517 4.320 0.002 0.000 0.217 357 A C 1.194 178.829 177.584 0.084 0.000 1.216 357 A CA -0.256 51.812 52.037 0.052 0.000 0.864 357 A CB -1.024 18.006 19.000 0.049 0.000 0.902 357 A HN 0.475 nan 8.150 nan 0.000 0.499 358 I N 1.955 122.593 120.570 0.113 0.000 3.298 358 I HA -0.167 4.004 4.170 0.002 0.000 0.327 358 I C 0.030 176.239 176.117 0.155 0.000 1.247 358 I CA 0.433 61.815 61.300 0.136 0.000 1.416 358 I CB 0.144 38.235 38.000 0.151 0.000 1.360 358 I HN 0.205 nan 8.210 nan 0.000 0.507 359 D N 6.979 127.471 120.400 0.152 0.000 2.498 359 D HA -0.078 4.563 4.640 0.002 0.000 0.229 359 D C 0.863 177.260 176.300 0.161 0.000 1.188 359 D CA 0.075 54.163 54.000 0.146 0.000 1.028 359 D CB 0.241 41.118 40.800 0.129 0.000 1.087 359 D HN 0.500 nan 8.370 nan 0.000 0.510 360 Y N 3.768 124.117 120.300 0.081 0.000 2.193 360 Y HA -0.258 4.293 4.550 0.002 0.000 0.285 360 Y C 1.992 177.944 175.900 0.085 0.000 1.166 360 Y CA 1.859 60.014 58.100 0.091 0.000 1.181 360 Y CB -0.011 38.512 38.460 0.105 0.000 0.976 360 Y HN 0.423 nan 8.280 nan 0.000 0.520 361 N N -0.544 118.284 118.700 0.213 0.000 2.309 361 N HA -0.142 4.599 4.740 0.002 0.000 0.182 361 N C 1.661 177.182 175.510 0.017 0.000 1.018 361 N CA 0.658 53.787 53.050 0.132 0.000 0.876 361 N CB 0.023 38.579 38.487 0.115 0.000 0.972 361 N HN 0.407 nan 8.380 nan 0.000 0.434 362 R N -0.196 120.281 120.500 -0.039 0.000 2.206 362 R HA 0.188 4.529 4.340 0.002 0.000 0.198 362 R C 0.480 176.683 176.300 -0.161 0.000 0.986 362 R CA -0.029 55.963 56.100 -0.181 0.000 1.029 362 R CB 0.369 30.447 30.300 -0.371 0.000 0.966 362 R HN -0.008 nan 8.270 nan 0.000 0.487 363 S N -0.210 115.467 115.700 -0.038 0.000 2.600 363 S HA 0.568 5.039 4.470 0.002 0.000 0.265 363 S C 0.343 174.926 174.600 -0.029 0.000 1.325 363 S CA 0.073 58.298 58.200 0.043 0.000 1.002 363 S CB 1.590 64.821 63.200 0.051 0.000 0.921 363 S HN 0.492 nan 8.310 nan 0.000 0.554 364 G N 0.205 109.017 108.800 0.019 0.000 2.339 364 G HA2 0.421 4.382 3.960 0.002 0.000 0.302 364 G HA3 0.421 4.382 3.960 0.002 0.000 0.302 364 G C -0.922 174.009 174.900 0.052 0.000 1.425 364 G CA -0.306 44.797 45.100 0.006 0.000 0.899 364 G HN 0.920 nan 8.290 nan 0.000 0.619 365 T N -1.640 112.941 114.554 0.046 0.000 2.908 365 T HA 0.788 5.139 4.350 0.002 0.000 0.290 365 T C 0.054 174.798 174.700 0.073 0.000 1.034 365 T CA -0.745 61.394 62.100 0.065 0.000 1.010 365 T CB 1.970 70.869 68.868 0.052 0.000 1.068 365 T HN 0.688 nan 8.240 nan 0.000 0.481 366 R N 1.705 122.252 120.500 0.079 0.000 2.490 366 R HA 0.402 4.743 4.340 0.002 0.000 0.278 366 R C -0.106 176.215 176.300 0.035 0.000 1.069 366 R CA -0.850 55.288 56.100 0.063 0.000 1.080 366 R CB 0.322 30.657 30.300 0.059 0.000 1.030 366 R HN 0.604 nan 8.270 nan 0.000 0.491 367 K N 1.752 122.170 120.400 0.029 0.000 4.007 367 K HA -0.249 4.072 4.320 0.002 0.000 0.279 367 K C 0.039 176.638 176.600 -0.001 0.000 0.919 367 K CA 0.769 57.059 56.287 0.005 0.000 0.800 367 K CB -0.945 31.529 32.500 -0.044 0.000 1.572 367 K HN 0.814 nan 8.250 nan 0.000 0.443 368 E N 0.576 120.785 120.200 0.016 0.000 2.442 368 E HA -0.069 4.282 4.350 0.002 0.000 0.195 368 E C 0.897 177.466 176.600 -0.052 0.000 1.030 368 E CA 0.415 56.797 56.400 -0.031 0.000 0.869 368 E CB 0.303 29.959 29.700 -0.074 0.000 0.857 368 E HN 0.494 nan 8.360 nan 0.000 0.505 369 E N 0.092 120.285 120.200 -0.011 0.000 2.150 369 E HA -0.151 4.200 4.350 0.002 0.000 0.193 369 E C 1.723 178.309 176.600 -0.022 0.000 0.985 369 E CA 0.832 57.227 56.400 -0.008 0.000 0.814 369 E CB 0.061 29.779 29.700 0.031 0.000 0.752 369 E HN 0.279 nan 8.360 nan 0.000 0.466 370 L N 0.140 121.348 121.223 -0.025 0.000 2.341 370 L HA 0.023 4.364 4.340 0.002 0.000 0.214 370 L C 2.000 178.854 176.870 -0.027 0.000 1.115 370 L CA 0.352 55.176 54.840 -0.026 0.000 0.820 370 L CB -0.066 41.972 42.059 -0.035 0.000 0.944 370 L HN 0.122 nan 8.230 nan 0.000 0.452 371 L N -0.755 120.449 121.223 -0.032 0.000 2.209 371 L HA 0.043 4.384 4.340 0.002 0.000 0.207 371 L C 1.038 177.885 176.870 -0.039 0.000 1.094 371 L CA 0.568 55.392 54.840 -0.027 0.000 0.790 371 L CB -0.287 41.759 42.059 -0.022 0.000 0.932 371 L HN 0.341 nan 8.230 nan 0.000 0.447 372 T N -3.373 111.144 114.554 -0.061 0.000 2.932 372 T HA 0.440 4.791 4.350 0.002 0.000 0.289 372 T C 0.081 174.743 174.700 -0.064 0.000 1.039 372 T CA -0.706 61.349 62.100 -0.075 0.000 1.024 372 T CB 1.644 70.436 68.868 -0.128 0.000 1.090 372 T HN 0.069 nan 8.240 nan 0.000 0.496 373 T N 0.020 114.539 114.554 -0.059 0.000 2.860 373 T HA 0.185 4.536 4.350 0.002 0.000 0.299 373 T C 1.284 175.954 174.700 -0.050 0.000 1.045 373 T CA -0.606 61.468 62.100 -0.044 0.000 1.071 373 T CB 0.463 69.309 68.868 -0.036 0.000 0.985 373 T HN 0.686 nan 8.240 nan 0.000 0.537 374 Q N 0.083 119.869 119.800 -0.024 0.000 2.234 374 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 374 Q C 1.997 177.991 176.000 -0.010 0.000 0.980 374 Q CA 1.602 57.401 55.803 -0.007 0.000 0.869 374 Q CB -0.097 28.650 28.738 0.014 0.000 0.912 374 Q HN 0.735 nan 8.270 nan 0.000 0.436 375 E N 0.380 120.568 120.200 -0.020 0.000 2.112 375 E HA -0.124 4.227 4.350 0.002 0.000 0.190 375 E C 1.517 178.069 176.600 -0.081 0.000 0.979 375 E CA 0.680 57.069 56.400 -0.019 0.000 0.814 375 E CB 0.104 29.801 29.700 -0.005 0.000 0.762 375 E HN 0.288 nan 8.360 nan 0.000 0.460 376 E N -0.135 119.999 120.200 -0.110 0.000 2.152 376 E HA -0.134 4.217 4.350 0.002 0.000 0.192 376 E C 1.804 178.258 176.600 -0.242 0.000 0.983 376 E CA 0.392 56.688 56.400 -0.174 0.000 0.818 376 E CB 0.092 29.710 29.700 -0.137 0.000 0.758 376 E HN 0.121 nan 8.360 nan 0.000 0.467 377 L N 1.309 122.395 121.223 -0.229 0.000 2.072 377 L HA -0.190 4.151 4.340 0.002 0.000 0.205 377 L C 2.452 179.097 176.870 -0.376 0.000 1.079 377 L CA 1.952 56.560 54.840 -0.386 0.000 0.752 377 L CB -0.386 41.502 42.059 -0.284 0.000 0.906 377 L HN 0.172 nan 8.230 nan 0.000 0.436 378 Q N -0.681 119.063 119.800 -0.093 0.000 2.224 378 Q HA -0.242 4.099 4.340 0.002 0.000 0.203 378 Q C 2.131 178.156 176.000 0.041 0.000 0.970 378 Q CA 1.768 57.628 55.803 0.095 0.000 0.865 378 Q CB -0.573 28.243 28.738 0.130 0.000 0.922 378 Q HN 0.534 nan 8.270 nan 0.000 0.445 379 K N 0.796 121.087 120.400 -0.182 0.000 2.025 379 K HA -0.101 4.220 4.320 0.002 0.000 0.207 379 K C 2.048 178.390 176.600 -0.429 0.000 1.049 379 K CA 1.466 57.400 56.287 -0.589 0.000 0.933 379 K CB -0.104 31.846 32.500 -0.917 0.000 0.714 379 K HN 0.290 nan 8.250 nan 0.000 0.438 380 M N -0.587 118.828 119.600 -0.307 0.000 2.175 380 M HA -0.134 4.347 4.480 0.002 0.000 0.264 380 M C 1.823 178.153 176.300 0.049 0.000 1.063 380 M CA 1.698 56.891 55.300 -0.179 0.000 1.119 380 M CB -0.295 32.104 32.600 -0.334 0.000 1.377 380 M HN 0.288 nan 8.290 nan 0.000 0.415 381 W N 0.390 121.720 121.300 0.049 0.000 2.363 381 W HA -0.171 4.490 4.660 0.002 0.000 0.296 381 W C 2.025 178.617 176.519 0.121 0.000 1.212 381 W CA 0.350 57.742 57.345 0.078 0.000 1.260 381 W CB -0.213 29.277 29.460 0.051 0.000 1.131 381 W HN 0.158 nan 8.180 nan 0.000 0.530 382 I N -0.233 120.575 120.570 0.398 0.000 2.252 382 I HA -0.303 3.868 4.170 0.002 0.000 0.245 382 I C 2.320 178.637 176.117 0.333 0.000 1.102 382 I CA 1.144 62.652 61.300 0.346 0.000 1.385 382 I CB -0.711 37.539 38.000 0.417 0.000 1.064 382 I HN -0.015 nan 8.210 nan 0.000 0.414 383 L N 0.474 121.924 121.223 0.379 0.000 2.201 383 L HA -0.109 4.232 4.340 0.002 0.000 0.212 383 L C 2.253 179.323 176.870 0.333 0.000 1.105 383 L CA 1.194 56.236 54.840 0.337 0.000 0.775 383 L CB -0.118 42.136 42.059 0.325 0.000 0.913 383 L HN 0.093 nan 8.230 nan 0.000 0.440 384 R N -0.780 119.974 120.500 0.424 0.000 2.449 384 R HA 0.000 4.341 4.340 0.002 0.000 0.262 384 R C 1.400 177.918 176.300 0.362 0.000 1.006 384 R CA 0.177 56.587 56.100 0.517 0.000 1.104 384 R CB 0.122 30.751 30.300 0.549 0.000 1.206 384 R HN 0.188 nan 8.270 nan 0.000 0.538 385 K N -0.333 120.226 120.400 0.266 0.000 2.548 385 K HA 0.109 4.430 4.320 0.002 0.000 0.209 385 K C 1.124 177.797 176.600 0.122 0.000 1.420 385 K CA 0.122 56.507 56.287 0.164 0.000 0.985 385 K CB 0.566 33.142 32.500 0.126 0.000 1.249 385 K HN 0.250 nan 8.250 nan 0.000 0.557 386 I N -1.028 119.601 120.570 0.098 0.000 3.812 386 I HA 0.212 4.383 4.170 0.002 0.000 0.320 386 I C 0.924 176.984 176.117 -0.095 0.000 1.276 386 I CA 0.283 61.578 61.300 -0.009 0.000 1.164 386 I CB 0.192 38.164 38.000 -0.046 0.000 1.009 386 I HN -0.023 nan 8.210 nan 0.000 0.431 387 I N 0.090 120.670 120.570 0.017 0.000 4.323 387 I HA -0.010 4.161 4.170 0.002 0.000 0.328 387 I C 2.336 178.500 176.117 0.078 0.000 1.310 387 I CA -0.012 61.286 61.300 -0.003 0.000 1.186 387 I CB -0.432 37.593 38.000 0.042 0.000 1.130 387 I HN 0.311 nan 8.210 nan 0.000 0.411 388 H N 3.821 122.921 119.070 0.049 0.000 2.289 388 H HA -0.144 4.413 4.556 0.002 0.000 0.296 388 H C -0.664 174.672 175.328 0.013 0.000 1.091 388 H CA 2.281 58.357 56.048 0.045 0.000 1.274 388 H CB -0.914 28.872 29.762 0.040 0.000 1.364 388 H HN 0.177 nan 8.280 nan 0.000 0.490 389 P HA 0.017 nan 4.420 nan 0.000 0.231 389 P C 0.659 177.888 177.300 -0.117 0.000 1.168 389 P CA 0.442 63.461 63.100 -0.135 0.000 0.779 389 P CB -0.034 31.660 31.700 -0.010 0.000 0.844 390 M N -0.186 119.358 119.600 -0.094 0.000 2.250 390 M HA 0.191 4.672 4.480 0.002 0.000 0.325 390 M C 1.265 177.525 176.300 -0.066 0.000 1.084 390 M CA 0.057 55.308 55.300 -0.082 0.000 1.161 390 M CB 0.071 32.614 32.600 -0.094 0.000 1.481 390 M HN -0.053 nan 8.290 nan 0.000 0.449 391 G N 0.536 109.307 108.800 -0.048 0.000 2.683 391 G HA2 0.012 3.973 3.960 0.002 0.000 0.260 391 G HA3 0.012 3.973 3.960 0.002 0.000 0.260 391 G C 0.466 175.355 174.900 -0.017 0.000 1.238 391 G CA -0.318 44.761 45.100 -0.035 0.000 0.934 391 G HN 0.926 nan 8.290 nan 0.000 0.534 392 E N -0.945 119.247 120.200 -0.012 0.000 2.046 392 E HA -0.087 4.264 4.350 0.002 0.000 0.190 392 E C 2.431 179.035 176.600 0.008 0.000 0.982 392 E CA 0.642 57.042 56.400 0.001 0.000 0.800 392 E CB -0.061 29.637 29.700 -0.003 0.000 0.756 392 E HN 0.538 nan 8.360 nan 0.000 0.449 393 I N 0.885 121.453 120.570 -0.003 0.000 2.406 393 I HA -0.171 4.000 4.170 0.002 0.000 0.249 393 I C 1.461 177.581 176.117 0.005 0.000 1.122 393 I CA 0.971 62.267 61.300 -0.007 0.000 1.431 393 I CB -0.078 37.911 38.000 -0.018 0.000 1.087 393 I HN 0.001 nan 8.210 nan 0.000 0.424 394 D N 1.382 121.786 120.400 0.007 0.000 2.264 394 D HA -0.092 4.549 4.640 0.002 0.000 0.208 394 D C 2.229 178.558 176.300 0.049 0.000 0.966 394 D CA 1.067 55.079 54.000 0.021 0.000 0.864 394 D CB -0.070 40.731 40.800 0.002 0.000 0.933 394 D HN 0.316 nan 8.370 nan 0.000 0.499 395 A N 0.333 123.178 122.820 0.042 0.000 1.933 395 A HA -0.151 4.170 4.320 0.002 0.000 0.218 395 A C 1.999 179.648 177.584 0.108 0.000 1.175 395 A CA 1.082 53.160 52.037 0.068 0.000 0.628 395 A CB -0.222 18.819 19.000 0.069 0.000 0.814 395 A HN 0.099 nan 8.150 nan 0.000 0.444 396 M N -0.826 118.822 119.600 0.079 0.000 2.357 396 M HA 0.034 4.515 4.480 0.002 0.000 0.266 396 M C 1.784 178.112 176.300 0.047 0.000 1.095 396 M CA 0.953 56.290 55.300 0.061 0.000 1.156 396 M CB -1.116 31.507 32.600 0.038 0.000 1.365 396 M HN 0.514 nan 8.290 nan 0.000 0.447 397 E N -0.597 119.633 120.200 0.051 0.000 2.153 397 E HA -0.219 4.132 4.350 0.002 0.000 0.194 397 E C 1.744 178.385 176.600 0.069 0.000 0.988 397 E CA 1.078 57.502 56.400 0.041 0.000 0.811 397 E CB -0.220 29.502 29.700 0.036 0.000 0.746 397 E HN 0.401 nan 8.360 nan 0.000 0.466 398 F N 1.161 121.090 119.950 -0.035 0.000 2.113 398 F HA -0.133 4.395 4.527 0.002 0.000 0.297 398 F C 1.890 177.664 175.800 -0.044 0.000 1.103 398 F CA 1.138 59.115 58.000 -0.039 0.000 1.248 398 F CB -0.263 38.709 39.000 -0.047 0.000 0.999 398 F HN -0.109 nan 8.300 nan 0.000 0.475 399 L N 0.129 121.210 121.223 -0.237 0.000 2.042 399 L HA -0.240 4.101 4.340 0.002 0.000 0.210 399 L C 2.462 179.181 176.870 -0.251 0.000 1.076 399 L CA 1.554 56.190 54.840 -0.340 0.000 0.749 399 L CB -0.599 41.377 42.059 -0.138 0.000 0.893 399 L HN 0.221 nan 8.230 nan 0.000 0.432 400 I N -0.468 120.021 120.570 -0.136 0.000 2.163 400 I HA -0.289 3.882 4.170 0.002 0.000 0.240 400 I C 1.615 177.667 176.117 -0.107 0.000 1.081 400 I CA 1.359 62.608 61.300 -0.084 0.000 1.353 400 I CB -0.321 37.659 38.000 -0.032 0.000 1.054 400 I HN 0.233 nan 8.210 nan 0.000 0.407 401 N N 0.498 119.127 118.700 -0.118 0.000 2.471 401 N HA -0.053 4.688 4.740 0.002 0.000 0.205 401 N C 1.162 176.575 175.510 -0.162 0.000 1.251 401 N CA 0.532 53.520 53.050 -0.103 0.000 0.843 401 N CB 0.195 38.649 38.487 -0.056 0.000 1.044 401 N HN 0.154 nan 8.380 nan 0.000 0.461 402 K N -0.909 119.341 120.400 -0.249 0.000 2.424 402 K HA 0.239 4.560 4.320 0.002 0.000 0.198 402 K C 1.251 177.756 176.600 -0.159 0.000 1.190 402 K CA 0.203 56.333 56.287 -0.262 0.000 0.935 402 K CB 0.371 32.564 32.500 -0.512 0.000 1.087 402 K HN 0.186 nan 8.250 nan 0.000 0.524 403 L N 0.771 121.909 121.223 -0.142 0.000 2.307 403 L HA 0.107 4.448 4.340 0.002 0.000 0.211 403 L C 2.160 179.000 176.870 -0.049 0.000 1.099 403 L CA 0.663 55.456 54.840 -0.077 0.000 0.816 403 L CB -0.242 41.779 42.059 -0.064 0.000 0.952 403 L HN -0.005 nan 8.230 nan 0.000 0.455 404 A N 0.568 123.356 122.820 -0.052 0.000 2.172 404 A HA -0.110 4.211 4.320 0.002 0.000 0.216 404 A C 1.987 179.554 177.584 -0.027 0.000 1.154 404 A CA 1.245 53.263 52.037 -0.033 0.000 0.701 404 A CB -0.439 18.544 19.000 -0.028 0.000 0.789 404 A HN 0.569 nan 8.150 nan 0.000 0.465 405 M N -1.843 117.738 119.600 -0.032 0.000 2.346 405 M HA 0.242 4.723 4.480 0.002 0.000 0.280 405 M C -0.021 176.270 176.300 -0.015 0.000 1.075 405 M CA 0.301 55.588 55.300 -0.022 0.000 0.989 405 M CB 0.184 32.769 32.600 -0.025 0.000 1.447 405 M HN 0.147 nan 8.290 nan 0.000 0.511 406 T N -1.838 112.707 114.554 -0.015 0.000 2.812 406 T HA 0.591 4.942 4.350 0.002 0.000 0.294 406 T C -0.844 173.856 174.700 0.000 0.000 1.159 406 T CA -1.015 61.084 62.100 -0.002 0.000 1.008 406 T CB 2.632 71.504 68.868 0.006 0.000 1.289 406 T HN 0.125 nan 8.240 nan 0.000 0.514 407 K N 1.003 121.409 120.400 0.011 0.000 2.211 407 K HA 0.598 4.919 4.320 0.002 0.000 0.237 407 K C 0.083 176.693 176.600 0.017 0.000 1.002 407 K CA -0.877 55.413 56.287 0.007 0.000 0.885 407 K CB 1.227 33.730 32.500 0.004 0.000 1.136 407 K HN 0.888 nan 8.250 nan 0.000 0.448 408 T N 0.856 115.415 114.554 0.008 0.000 2.866 408 T HA -0.008 4.343 4.350 0.002 0.000 0.293 408 T C 0.469 175.182 174.700 0.022 0.000 1.005 408 T CA -0.101 62.007 62.100 0.013 0.000 1.162 408 T CB 0.100 68.969 68.868 0.002 0.000 0.968 408 T HN 0.782 nan 8.240 nan 0.000 0.530 409 N N 1.522 120.244 118.700 0.037 0.000 2.723 409 N HA -0.167 4.574 4.740 0.002 0.000 0.203 409 N C 0.316 175.897 175.510 0.120 0.000 1.197 409 N CA 1.852 54.934 53.050 0.053 0.000 1.848 409 N CB -1.581 36.914 38.487 0.013 0.000 0.911 409 N HN 0.767 nan 8.380 nan 0.000 0.520 410 D N 0.745 121.203 120.400 0.096 0.000 2.355 410 D HA 0.014 4.655 4.640 0.002 0.000 0.218 410 D C 0.885 177.270 176.300 0.141 0.000 1.004 410 D CA 0.432 54.506 54.000 0.122 0.000 0.880 410 D CB -0.228 40.614 40.800 0.070 0.000 0.911 410 D HN 0.362 nan 8.370 nan 0.000 0.528 411 D N -0.963 119.515 120.400 0.130 0.000 2.324 411 D HA -0.042 4.599 4.640 0.002 0.000 0.235 411 D C 0.755 177.167 176.300 0.187 0.000 1.095 411 D CA -0.063 54.000 54.000 0.105 0.000 0.871 411 D CB -0.034 40.797 40.800 0.052 0.000 0.906 411 D HN 0.119 nan 8.370 nan 0.000 0.522 412 F N -1.250 118.750 119.950 0.084 0.000 2.531 412 F HA 0.196 4.724 4.527 0.002 0.000 0.273 412 F C 1.351 177.232 175.800 0.134 0.000 0.960 412 F CA -0.174 57.888 58.000 0.104 0.000 1.207 412 F CB -0.216 38.856 39.000 0.120 0.000 1.012 412 F HN -0.181 nan 8.300 nan 0.000 0.738 413 F N 1.437 121.457 119.950 0.118 0.000 2.502 413 F HA 0.019 4.547 4.527 0.002 0.000 0.298 413 F C 2.270 178.046 175.800 -0.040 0.000 1.111 413 F CA 1.407 59.422 58.000 0.025 0.000 1.445 413 F CB -0.179 38.881 39.000 0.099 0.000 1.081 413 F HN 0.111 nan 8.300 nan 0.000 0.558 414 E N -0.926 119.317 120.200 0.071 0.000 2.190 414 E HA -0.070 4.281 4.350 0.002 0.000 0.191 414 E C 1.289 177.841 176.600 -0.080 0.000 0.978 414 E CA 0.516 56.916 56.400 0.001 0.000 0.839 414 E CB 0.158 29.882 29.700 0.040 0.000 0.787 414 E HN 0.254 nan 8.360 nan 0.000 0.473 415 M N 0.231 119.763 119.600 -0.112 0.000 2.475 415 M HA 0.188 4.669 4.480 0.002 0.000 0.283 415 M C 1.052 177.210 176.300 -0.237 0.000 1.165 415 M CA 0.107 55.331 55.300 -0.127 0.000 0.976 415 M CB 1.006 33.568 32.600 -0.062 0.000 1.428 415 M HN 0.099 nan 8.290 nan 0.000 0.495 416 M N -1.023 118.353 119.600 -0.373 0.000 2.691 416 M HA 0.198 4.679 4.480 0.002 0.000 0.261 416 M C 0.081 176.189 176.300 -0.320 0.000 1.227 416 M CA 1.116 56.134 55.300 -0.470 0.000 1.197 416 M CB 0.605 32.739 32.600 -0.777 0.000 1.294 416 M HN -0.033 nan 8.290 nan 0.000 0.508 417 K N 0.000 120.204 120.400 -0.327 0.000 2.780 417 K HA 0.000 4.321 4.320 0.002 0.000 0.191 417 K CA 0.000 56.140 56.287 -0.245 0.000 0.838 417 K CB 0.000 32.317 32.500 -0.305 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543