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_C DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.191 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 N N 1.447 120.155 118.700 0.012 0.000 2.411 2 N HA 0.263 5.004 4.740 0.002 0.000 0.259 2 N C 0.415 175.929 175.510 0.007 0.000 1.103 2 N CA -0.182 52.900 53.050 0.052 0.000 0.954 2 N CB 1.322 39.827 38.487 0.030 0.000 1.085 2 N HN 0.643 nan 8.380 nan 0.000 0.485 3 L N 3.750 124.986 121.223 0.021 0.000 2.046 3 L HA -0.153 4.189 4.340 0.002 0.000 0.208 3 L C 2.428 179.293 176.870 -0.008 0.000 1.077 3 L CA 1.437 56.266 54.840 -0.018 0.000 0.747 3 L CB -0.387 41.662 42.059 -0.017 0.000 0.896 3 L HN 0.610 nan 8.230 nan 0.000 0.432 4 T N -1.678 112.886 114.554 0.016 0.000 3.035 4 T HA -0.194 4.158 4.350 0.002 0.000 0.268 4 T C 1.683 176.385 174.700 0.004 0.000 1.109 4 T CA 1.441 63.550 62.100 0.015 0.000 1.119 4 T CB -0.117 68.771 68.868 0.033 0.000 0.900 4 T HN 0.512 nan 8.240 nan 0.000 0.503 5 E N -0.188 120.011 120.200 -0.001 0.000 2.112 5 E HA 0.037 4.388 4.350 0.002 0.000 0.190 5 E C 2.104 178.694 176.600 -0.017 0.000 0.979 5 E CA 0.490 56.885 56.400 -0.008 0.000 0.814 5 E CB -0.074 29.620 29.700 -0.010 0.000 0.762 5 E HN 0.504 nan 8.360 nan 0.000 0.460 6 L N 0.771 121.977 121.223 -0.027 0.000 2.093 6 L HA -0.151 4.190 4.340 0.002 0.000 0.208 6 L C 2.513 179.367 176.870 -0.026 0.000 1.085 6 L CA 0.762 55.581 54.840 -0.034 0.000 0.755 6 L CB -0.312 41.715 42.059 -0.053 0.000 0.904 6 L HN -0.008 nan 8.230 nan 0.000 0.435 7 K N 0.069 120.456 120.400 -0.022 0.000 2.097 7 K HA -0.092 4.229 4.320 0.002 0.000 0.206 7 K C 1.428 178.016 176.600 -0.020 0.000 1.049 7 K CA 1.088 57.362 56.287 -0.020 0.000 0.933 7 K CB -0.318 32.171 32.500 -0.018 0.000 0.717 7 K HN 0.328 nan 8.250 nan 0.000 0.442 8 N N 0.783 119.473 118.700 -0.017 0.000 2.268 8 N HA -0.003 4.739 4.740 0.002 0.000 0.204 8 N C -0.441 175.061 175.510 -0.013 0.000 1.124 8 N CA 0.160 53.201 53.050 -0.015 0.000 0.838 8 N CB 0.624 39.105 38.487 -0.011 0.000 0.994 8 N HN 0.028 nan 8.380 nan 0.000 0.489 9 T N 3.392 117.937 114.554 -0.015 0.000 2.832 9 T HA 0.198 4.549 4.350 0.002 0.000 0.296 9 T C -2.281 172.412 174.700 -0.012 0.000 0.968 9 T CA -1.003 61.089 62.100 -0.013 0.000 1.107 9 T CB 1.589 70.448 68.868 -0.016 0.000 0.916 9 T HN 0.116 nan 8.240 nan 0.000 0.517 10 P HA 0.043 nan 4.420 nan 0.000 0.267 10 P C 0.976 178.271 177.300 -0.008 0.000 1.200 10 P CA -0.142 62.952 63.100 -0.009 0.000 0.772 10 P CB 0.620 32.316 31.700 -0.007 0.000 0.855 11 V N 1.807 121.716 119.914 -0.008 0.000 2.490 11 V HA -0.186 3.935 4.120 0.002 0.000 0.250 11 V C 2.308 178.399 176.094 -0.005 0.000 1.061 11 V CA 2.150 64.446 62.300 -0.006 0.000 1.064 11 V CB -1.392 30.427 31.823 -0.007 0.000 0.670 11 V HN 0.558 nan 8.190 nan 0.000 0.461 12 S N -0.568 115.130 115.700 -0.004 0.000 2.547 12 S HA -0.116 4.356 4.470 0.002 0.000 0.235 12 S C 1.683 176.281 174.600 -0.003 0.000 0.980 12 S CA 1.026 59.224 58.200 -0.003 0.000 0.941 12 S CB -0.176 63.023 63.200 -0.003 0.000 0.763 12 S HN 0.732 nan 8.310 nan 0.000 0.532 13 E N -0.059 120.139 120.200 -0.004 0.000 2.421 13 E HA 0.233 4.584 4.350 0.002 0.000 0.209 13 E C 1.504 178.101 176.600 -0.005 0.000 0.871 13 E CA -0.053 56.345 56.400 -0.004 0.000 1.064 13 E CB 0.100 29.797 29.700 -0.005 0.000 1.075 13 E HN 0.339 nan 8.360 nan 0.000 0.513 14 L N 1.340 122.560 121.223 -0.006 0.000 2.201 14 L HA -0.121 4.220 4.340 0.002 0.000 0.212 14 L C 2.136 179.004 176.870 -0.003 0.000 1.105 14 L CA 0.472 55.308 54.840 -0.007 0.000 0.775 14 L CB -0.174 41.880 42.059 -0.008 0.000 0.913 14 L HN 0.195 nan 8.230 nan 0.000 0.440 15 I N -0.099 120.471 120.570 -0.001 0.000 2.202 15 I HA -0.211 3.961 4.170 0.002 0.000 0.242 15 I C 2.736 178.854 176.117 0.002 0.000 1.091 15 I CA 2.078 63.379 61.300 0.002 0.000 1.368 15 I CB -1.662 36.339 38.000 0.002 0.000 1.058 15 I HN 0.383 nan 8.210 nan 0.000 0.410 16 T N -0.302 114.253 114.554 0.002 0.000 2.915 16 T HA -0.117 4.235 4.350 0.002 0.000 0.269 16 T C 2.032 176.734 174.700 0.004 0.000 1.071 16 T CA 0.748 62.850 62.100 0.003 0.000 1.132 16 T CB -0.753 68.116 68.868 0.002 0.000 0.878 16 T HN 0.263 nan 8.240 nan 0.000 0.479 17 L N 1.006 122.230 121.223 0.002 0.000 2.141 17 L HA 0.188 4.529 4.340 0.002 0.000 0.209 17 L C 2.719 179.593 176.870 0.007 0.000 1.094 17 L CA 1.423 56.265 54.840 0.003 0.000 0.763 17 L CB -0.652 41.403 42.059 -0.006 0.000 0.908 17 L HN 0.443 nan 8.230 nan 0.000 0.437 18 G N -1.288 107.515 108.800 0.005 0.000 2.408 18 G HA2 -0.222 3.740 3.960 0.002 0.000 0.215 18 G HA3 -0.222 3.740 3.960 0.002 0.000 0.215 18 G C 1.316 176.222 174.900 0.010 0.000 1.156 18 G CA 0.437 45.542 45.100 0.008 0.000 0.793 18 G HN 0.338 nan 8.290 nan 0.000 0.535 19 E N 0.577 120.782 120.200 0.008 0.000 2.209 19 E HA -0.078 4.274 4.350 0.002 0.000 0.196 19 E C 2.280 178.886 176.600 0.010 0.000 0.993 19 E CA 0.902 57.306 56.400 0.008 0.000 0.819 19 E CB -0.140 29.564 29.700 0.006 0.000 0.745 19 E HN 0.543 nan 8.360 nan 0.000 0.477 20 N N -0.478 118.229 118.700 0.012 0.000 2.188 20 N HA -0.096 4.646 4.740 0.002 0.000 0.184 20 N C 1.224 176.745 175.510 0.019 0.000 1.018 20 N CA 0.849 53.908 53.050 0.015 0.000 0.858 20 N CB -0.027 38.470 38.487 0.018 0.000 0.989 20 N HN 0.183 nan 8.380 nan 0.000 0.426 21 M N 0.027 119.640 119.600 0.023 0.000 2.628 21 M HA 0.131 4.612 4.480 0.002 0.000 0.232 21 M C 0.602 176.911 176.300 0.016 0.000 1.128 21 M CA 0.045 55.362 55.300 0.027 0.000 1.040 21 M CB 0.603 33.227 32.600 0.042 0.000 1.608 21 M HN 0.155 nan 8.290 nan 0.000 0.507 22 G N 1.918 110.725 108.800 0.011 0.000 2.248 22 G HA2 -0.226 3.735 3.960 0.002 0.000 0.263 22 G HA3 -0.226 3.735 3.960 0.002 0.000 0.263 22 G C -0.496 174.407 174.900 0.006 0.000 1.082 22 G CA -0.346 44.758 45.100 0.007 0.000 0.863 22 G HN 0.404 nan 8.290 nan 0.000 0.495 23 L N 0.142 121.369 121.223 0.007 0.000 2.305 23 L HA 0.570 4.912 4.340 0.002 0.000 0.284 23 L C 0.415 177.289 176.870 0.006 0.000 1.013 23 L CA -0.731 54.112 54.840 0.006 0.000 0.819 23 L CB 1.427 43.489 42.059 0.006 0.000 1.227 23 L HN 0.291 nan 8.230 nan 0.000 0.417 24 E N 2.683 122.887 120.200 0.006 0.000 2.222 24 E HA 0.353 4.704 4.350 0.002 0.000 0.272 24 E C -0.314 176.291 176.600 0.008 0.000 0.982 24 E CA -0.694 55.710 56.400 0.006 0.000 0.842 24 E CB 0.830 30.533 29.700 0.005 0.000 1.144 24 E HN 0.471 nan 8.360 nan 0.000 0.397 25 N N 0.809 119.513 118.700 0.008 0.000 2.776 25 N HA -0.187 4.554 4.740 0.002 0.000 0.249 25 N C 0.037 175.555 175.510 0.012 0.000 1.111 25 N CA 0.489 53.544 53.050 0.009 0.000 0.711 25 N CB -1.359 37.134 38.487 0.010 0.000 1.065 25 N HN 0.515 nan 8.380 nan 0.000 0.556 26 L N -1.261 119.969 121.223 0.011 0.000 2.341 26 L HA 0.129 4.470 4.340 0.002 0.000 0.214 26 L C 2.322 179.199 176.870 0.010 0.000 1.115 26 L CA 1.046 55.894 54.840 0.013 0.000 0.820 26 L CB -0.211 41.855 42.059 0.012 0.000 0.944 26 L HN 0.369 nan 8.230 nan 0.000 0.452 27 A N 0.428 123.253 122.820 0.007 0.000 1.986 27 A HA -0.208 4.114 4.320 0.002 0.000 0.220 27 A C 2.376 179.963 177.584 0.004 0.000 1.171 27 A CA 1.626 53.666 52.037 0.005 0.000 0.640 27 A CB -0.350 18.652 19.000 0.004 0.000 0.811 27 A HN 0.372 nan 8.150 nan 0.000 0.451 28 R N -1.759 118.744 120.500 0.005 0.000 2.237 28 R HA 0.276 4.617 4.340 0.002 0.000 0.195 28 R C 0.269 176.572 176.300 0.005 0.000 0.956 28 R CA -0.159 55.943 56.100 0.004 0.000 1.029 28 R CB -0.031 30.271 30.300 0.003 0.000 0.972 28 R HN 0.492 nan 8.270 nan 0.000 0.493 29 M N 1.016 120.622 119.600 0.010 0.000 2.232 29 M HA 0.113 4.594 4.480 0.002 0.000 0.321 29 M C 0.412 176.718 176.300 0.010 0.000 1.101 29 M CA 0.329 55.637 55.300 0.014 0.000 1.181 29 M CB 0.455 33.071 32.600 0.026 0.000 1.432 29 M HN -0.104 nan 8.290 nan 0.000 0.457 30 R N 0.959 121.464 120.500 0.008 0.000 2.734 30 R HA -0.005 4.336 4.340 0.002 0.000 0.266 30 R C 1.212 177.517 176.300 0.009 0.000 1.044 30 R CA 0.087 56.188 56.100 0.002 0.000 1.128 30 R CB 0.415 30.713 30.300 -0.004 0.000 1.010 30 R HN 0.609 nan 8.270 nan 0.000 0.461 31 K N 1.684 122.084 120.400 0.001 0.000 2.044 31 K HA -0.302 4.020 4.320 0.002 0.000 0.210 31 K C 1.607 178.215 176.600 0.014 0.000 1.049 31 K CA 1.959 58.247 56.287 0.003 0.000 0.927 31 K CB 0.147 32.642 32.500 -0.008 0.000 0.713 31 K HN 0.413 nan 8.250 nan 0.000 0.443 32 Q N 0.826 120.633 119.800 0.012 0.000 2.124 32 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 32 Q C 1.686 177.728 176.000 0.070 0.000 0.977 32 Q CA 1.788 57.607 55.803 0.027 0.000 0.850 32 Q CB -0.089 28.652 28.738 0.005 0.000 0.901 32 Q HN 0.379 nan 8.270 nan 0.000 0.429 33 D N -0.248 120.191 120.400 0.064 0.000 2.144 33 D HA -0.090 4.552 4.640 0.002 0.000 0.200 33 D C 1.815 178.192 176.300 0.128 0.000 0.978 33 D CA 0.882 54.949 54.000 0.111 0.000 0.833 33 D CB -0.029 40.813 40.800 0.070 0.000 0.961 33 D HN 0.299 nan 8.370 nan 0.000 0.470 34 I N 1.034 121.646 120.570 0.072 0.000 2.252 34 I HA -0.210 3.962 4.170 0.002 0.000 0.245 34 I C 2.314 178.456 176.117 0.042 0.000 1.102 34 I CA 0.503 61.832 61.300 0.047 0.000 1.385 34 I CB -0.130 37.883 38.000 0.023 0.000 1.064 34 I HN -0.052 nan 8.210 nan 0.000 0.414 35 I N 0.575 121.172 120.570 0.044 0.000 2.163 35 I HA -0.317 3.855 4.170 0.002 0.000 0.243 35 I C 2.589 178.724 176.117 0.030 0.000 1.085 35 I CA 1.948 63.258 61.300 0.018 0.000 1.347 35 I CB -1.267 36.740 38.000 0.012 0.000 1.044 35 I HN 0.219 nan 8.210 nan 0.000 0.408 36 F N 1.932 121.853 119.950 -0.048 0.000 2.234 36 F HA -0.097 4.432 4.527 0.003 0.000 0.299 36 F C 2.430 178.254 175.800 0.041 0.000 1.087 36 F CA 1.287 59.274 58.000 -0.021 0.000 1.340 36 F CB -0.223 38.800 39.000 0.040 0.000 1.031 36 F HN 0.020 nan 8.300 nan 0.000 0.500 37 A N 0.754 123.569 122.820 -0.007 0.000 1.968 37 A HA -0.056 4.265 4.320 0.002 0.000 0.217 37 A C 2.149 179.686 177.584 -0.079 0.000 1.169 37 A CA 1.538 53.531 52.037 -0.073 0.000 0.638 37 A CB -1.249 17.764 19.000 0.021 0.000 0.812 37 A HN 0.604 nan 8.150 nan 0.000 0.446 38 I N -4.036 116.504 120.570 -0.051 0.000 3.419 38 I HA 0.149 4.321 4.170 0.002 0.000 0.286 38 I C 1.795 177.890 176.117 -0.036 0.000 1.268 38 I CA 0.471 61.753 61.300 -0.031 0.000 1.414 38 I CB -0.048 37.936 38.000 -0.026 0.000 1.074 38 I HN 0.127 nan 8.210 nan 0.000 0.457 39 L N 1.055 122.215 121.223 -0.105 0.000 2.068 39 L HA -0.039 4.302 4.340 0.002 0.000 0.204 39 L C 2.609 179.560 176.870 0.136 0.000 1.076 39 L CA 1.164 55.932 54.840 -0.120 0.000 0.753 39 L CB -0.319 41.426 42.059 -0.524 0.000 0.910 39 L HN 0.171 nan 8.230 nan 0.000 0.439 40 K N -0.288 120.129 120.400 0.028 0.000 2.097 40 K HA -0.171 4.151 4.320 0.002 0.000 0.205 40 K C 2.143 178.752 176.600 0.016 0.000 1.050 40 K CA 1.293 57.597 56.287 0.029 0.000 0.938 40 K CB -0.030 32.286 32.500 -0.306 0.000 0.718 40 K HN 0.095 nan 8.250 nan 0.000 0.442 41 Q N -0.650 119.152 119.800 0.003 0.000 2.369 41 Q HA -0.122 4.220 4.340 0.002 0.000 0.206 41 Q C 0.896 176.937 176.000 0.067 0.000 0.963 41 Q CA 1.002 56.817 55.803 0.020 0.000 0.894 41 Q CB -0.011 28.735 28.738 0.013 0.000 0.965 41 Q HN 0.496 nan 8.270 nan 0.000 0.475 42 H N -0.350 118.727 119.070 0.012 0.000 2.547 42 H HA 0.222 4.779 4.556 0.002 0.000 0.274 42 H C 1.008 176.359 175.328 0.039 0.000 1.024 42 H CA 0.449 56.513 56.048 0.026 0.000 1.155 42 H CB 0.166 29.946 29.762 0.030 0.000 1.344 42 H HN 0.165 nan 8.280 nan 0.000 0.598 43 A N 0.107 122.942 122.820 0.024 0.000 2.261 43 A HA -0.023 4.299 4.320 0.002 0.000 0.208 43 A C 2.204 179.741 177.584 -0.077 0.000 1.223 43 A CA 0.204 52.229 52.037 -0.019 0.000 0.833 43 A CB -0.428 18.560 19.000 -0.020 0.000 0.830 43 A HN 0.239 nan 8.150 nan 0.000 0.483 44 K N 0.483 120.799 120.400 -0.139 0.000 2.031 44 K HA -0.028 4.293 4.320 0.002 0.000 0.205 44 K C 0.977 177.495 176.600 -0.138 0.000 1.049 44 K CA 0.906 57.113 56.287 -0.134 0.000 0.939 44 K CB -0.288 32.121 32.500 -0.150 0.000 0.717 44 K HN 0.423 nan 8.250 nan 0.000 0.438 45 S N -0.529 115.042 115.700 -0.215 0.000 2.548 45 S HA 0.233 4.705 4.470 0.002 0.000 0.277 45 S C 1.057 175.615 174.600 -0.069 0.000 1.315 45 S CA -0.070 58.050 58.200 -0.134 0.000 1.050 45 S CB 1.337 64.446 63.200 -0.152 0.000 0.918 45 S HN 0.361 nan 8.310 nan 0.000 0.497 46 G N 2.975 111.754 108.800 -0.036 0.000 2.679 46 G HA2 0.099 4.060 3.960 0.002 0.000 0.212 46 G HA3 0.099 4.060 3.960 0.002 0.000 0.212 46 G C 0.615 175.509 174.900 -0.010 0.000 1.137 46 G CA 0.342 45.429 45.100 -0.021 0.000 0.787 46 G HN 0.643 nan 8.290 nan 0.000 0.534 47 E N -1.063 119.140 120.200 0.004 0.000 2.334 47 E HA 0.220 4.572 4.350 0.002 0.000 0.200 47 E C -0.887 175.747 176.600 0.055 0.000 0.855 47 E CA -0.558 55.850 56.400 0.013 0.000 0.882 47 E CB 0.556 30.285 29.700 0.048 0.000 1.993 47 E HN -0.074 nan 8.360 nan 0.000 0.412 48 D N 0.222 120.690 120.400 0.114 0.000 2.812 48 D HA -0.177 4.464 4.640 0.002 0.000 0.237 48 D C -1.364 175.031 176.300 0.158 0.000 1.162 48 D CA 0.501 54.664 54.000 0.273 0.000 0.740 48 D CB -1.495 39.490 40.800 0.309 0.000 1.000 48 D HN 0.257 nan 8.370 nan 0.000 0.416 49 I N -0.063 120.379 120.570 -0.214 0.000 2.595 49 I HA 0.463 4.634 4.170 0.002 0.000 0.276 49 I C -0.865 174.999 176.117 -0.422 0.000 1.109 49 I CA -0.764 60.442 61.300 -0.156 0.000 1.084 49 I CB 0.634 38.616 38.000 -0.030 0.000 1.206 49 I HN -0.096 nan 8.210 nan 0.000 0.486 50 F N 2.962 122.945 119.950 0.056 0.000 2.540 50 F HA 0.956 5.485 4.527 0.003 0.000 0.317 50 F C 0.775 176.589 175.800 0.023 0.000 1.104 50 F CA -0.772 57.252 58.000 0.039 0.000 0.913 50 F CB 2.576 41.595 39.000 0.030 0.000 1.170 50 F HN 0.592 nan 8.300 nan 0.000 0.450 51 G N 1.335 110.243 108.800 0.180 0.000 2.677 51 G HA2 0.582 4.543 3.960 0.002 0.000 0.291 51 G HA3 0.582 4.543 3.960 0.002 0.000 0.291 51 G C -2.250 172.699 174.900 0.083 0.000 1.435 51 G CA -0.742 44.422 45.100 0.106 0.000 0.826 51 G HN 0.566 nan 8.290 nan 0.000 0.491 52 D N -1.495 118.941 120.400 0.061 0.000 2.758 52 D HA 0.834 5.475 4.640 0.002 0.000 0.279 52 D C 0.194 176.522 176.300 0.047 0.000 1.111 52 D CA -0.372 53.651 54.000 0.039 0.000 1.109 52 D CB 1.490 42.309 40.800 0.031 0.000 1.428 52 D HN 1.773 nan 8.370 nan 0.000 0.586 53 G N -1.550 107.274 108.800 0.040 0.000 2.352 53 G HA2 0.390 4.351 3.960 0.002 0.000 0.305 53 G HA3 0.390 4.351 3.960 0.002 0.000 0.305 53 G C -1.613 173.325 174.900 0.064 0.000 1.537 53 G CA -0.595 44.554 45.100 0.081 0.000 0.959 53 G HN 0.477 nan 8.290 nan 0.000 0.668 54 V N 1.323 121.310 119.914 0.121 0.000 2.530 54 V HA 0.456 4.577 4.120 0.002 0.000 0.282 54 V C 0.736 176.826 176.094 -0.006 0.000 1.048 54 V CA -0.528 61.788 62.300 0.026 0.000 0.997 54 V CB 1.272 33.064 31.823 -0.051 0.000 0.987 54 V HN 0.822 nan 8.190 nan 0.000 0.477 55 L N 4.942 126.143 121.223 -0.037 0.000 2.380 55 L HA 0.351 4.692 4.340 0.002 0.000 0.273 55 L C 0.213 177.060 176.870 -0.039 0.000 1.138 55 L CA 0.657 55.478 54.840 -0.031 0.000 0.832 55 L CB 0.647 42.677 42.059 -0.049 0.000 1.124 55 L HN 0.831 nan 8.230 nan 0.000 0.454 56 E N 5.695 125.890 120.200 -0.009 0.000 2.267 56 E HA 0.293 4.645 4.350 0.002 0.000 0.248 56 E C -1.113 175.466 176.600 -0.034 0.000 0.899 56 E CA -0.519 55.871 56.400 -0.015 0.000 0.764 56 E CB 0.683 30.390 29.700 0.011 0.000 1.227 56 E HN 0.667 nan 8.360 nan 0.000 0.421 57 I N 6.041 126.569 120.570 -0.069 0.000 2.421 57 I HA 0.097 4.268 4.170 0.002 0.000 0.291 57 I C 0.457 176.486 176.117 -0.146 0.000 1.089 57 I CA -0.095 61.133 61.300 -0.121 0.000 1.354 57 I CB 0.271 38.214 38.000 -0.095 0.000 1.413 57 I HN 0.431 nan 8.210 nan 0.000 0.513 58 L N 5.604 126.672 121.223 -0.259 0.000 2.479 58 L HA 0.107 4.448 4.340 0.002 0.000 0.248 58 L C 1.323 178.038 176.870 -0.258 0.000 1.205 58 L CA -0.320 54.352 54.840 -0.279 0.000 0.817 58 L CB 0.251 42.048 42.059 -0.437 0.000 1.162 58 L HN 0.504 nan 8.230 nan 0.000 0.486 59 Q N -0.319 119.376 119.800 -0.175 0.000 2.515 59 Q HA -0.086 4.255 4.340 0.002 0.000 0.212 59 Q C 0.492 176.442 176.000 -0.083 0.000 0.970 59 Q CA 0.887 56.630 55.803 -0.099 0.000 0.941 59 Q CB 0.007 28.717 28.738 -0.047 0.000 0.998 59 Q HN 0.419 nan 8.270 nan 0.000 0.518 60 D N -2.265 118.046 120.400 -0.149 0.000 2.398 60 D HA 0.224 4.866 4.640 0.002 0.000 0.210 60 D C 0.826 177.141 176.300 0.025 0.000 1.094 60 D CA 0.694 54.690 54.000 -0.006 0.000 0.839 60 D CB 1.027 41.943 40.800 0.194 0.000 0.963 60 D HN 0.308 nan 8.370 nan 0.000 0.506 61 G N 1.202 109.935 108.800 -0.112 0.000 2.604 61 G HA2 -0.237 3.724 3.960 0.002 0.000 0.205 61 G HA3 -0.237 3.724 3.960 0.002 0.000 0.205 61 G C 0.378 175.235 174.900 -0.072 0.000 1.186 61 G CA -0.146 44.932 45.100 -0.036 0.000 0.753 61 G HN 0.309 nan 8.290 nan 0.000 0.526 62 F N 2.271 122.196 119.950 -0.041 0.000 2.506 62 F HA 0.656 5.184 4.527 0.002 0.000 0.351 62 F C 0.761 176.427 175.800 -0.223 0.000 1.136 62 F CA -0.334 57.580 58.000 -0.142 0.000 1.298 62 F CB 0.602 39.596 39.000 -0.010 0.000 1.145 62 F HN 0.510 nan 8.300 nan 0.000 0.593 63 G N 1.563 110.178 108.800 -0.309 0.000 2.644 63 G HA2 0.701 4.662 3.960 0.002 0.000 0.307 63 G HA3 0.701 4.662 3.960 0.002 0.000 0.307 63 G C -2.180 172.429 174.900 -0.486 0.000 1.250 63 G CA -0.913 43.997 45.100 -0.317 0.000 0.996 63 G HN 0.589 nan 8.290 nan 0.000 0.489 64 F N -1.155 118.755 119.950 -0.065 0.000 2.601 64 F HA 0.473 5.002 4.527 0.002 0.000 0.309 64 F C -0.167 175.611 175.800 -0.037 0.000 1.089 64 F CA -0.680 57.296 58.000 -0.039 0.000 0.940 64 F CB 2.399 41.374 39.000 -0.041 0.000 1.273 64 F HN 0.132 nan 8.300 nan 0.000 0.450 65 L N 4.868 126.223 121.223 0.220 0.000 2.270 65 L HA 0.484 4.826 4.340 0.002 0.000 0.286 65 L C -0.281 176.679 176.870 0.150 0.000 1.059 65 L CA -0.721 54.199 54.840 0.134 0.000 0.839 65 L CB 0.263 42.377 42.059 0.091 0.000 1.221 65 L HN 0.413 nan 8.230 nan 0.000 0.431 66 R N 1.754 122.351 120.500 0.161 0.000 2.349 66 R HA 0.341 4.683 4.340 0.002 0.000 0.299 66 R C -0.097 176.361 176.300 0.264 0.000 1.027 66 R CA -0.460 55.761 56.100 0.200 0.000 0.958 66 R CB 1.810 32.263 30.300 0.256 0.000 1.047 66 R HN 0.412 nan 8.270 nan 0.000 0.468 67 S N 0.720 116.493 115.700 0.122 0.000 2.537 67 S HA 0.340 4.812 4.470 0.002 0.000 0.275 67 S C 1.131 175.593 174.600 -0.230 0.000 1.272 67 S CA -0.154 58.056 58.200 0.017 0.000 1.050 67 S CB 1.201 64.394 63.200 -0.013 0.000 0.961 67 S HN 0.644 nan 8.310 nan 0.000 0.496 68 A N 3.400 126.021 122.820 -0.331 0.000 2.066 68 A HA 0.014 4.336 4.320 0.002 0.000 0.218 68 A C 1.615 178.982 177.584 -0.362 0.000 1.157 68 A CA 1.612 53.248 52.037 -0.668 0.000 0.670 68 A CB -0.794 18.004 19.000 -0.337 0.000 0.804 68 A HN 0.961 nan 8.150 nan 0.000 0.453 69 D N 0.711 120.994 120.400 -0.194 0.000 2.123 69 D HA -0.162 4.479 4.640 0.002 0.000 0.196 69 D C 1.772 177.997 176.300 -0.125 0.000 0.992 69 D CA 1.914 55.843 54.000 -0.120 0.000 0.833 69 D CB -0.036 40.721 40.800 -0.070 0.000 0.954 69 D HN 0.443 nan 8.370 nan 0.000 0.455 70 S N -1.500 114.114 115.700 -0.142 0.000 2.583 70 S HA 0.275 4.746 4.470 0.002 0.000 0.239 70 S C 0.366 174.879 174.600 -0.145 0.000 0.966 70 S CA 0.032 58.164 58.200 -0.113 0.000 0.973 70 S CB -0.001 63.154 63.200 -0.075 0.000 0.794 70 S HN 0.118 nan 8.310 nan 0.000 0.463 71 S N 1.059 116.608 115.700 -0.252 0.000 3.614 71 S HA -0.215 4.257 4.470 0.002 0.000 0.360 71 S C -0.264 174.238 174.600 -0.163 0.000 1.023 71 S CA 0.718 58.751 58.200 -0.279 0.000 1.114 71 S CB -2.402 60.739 63.200 -0.098 0.000 0.907 71 S HN 0.929 nan 8.310 nan 0.000 0.470 72 Y N -4.223 116.076 120.300 -0.002 0.000 3.589 72 Y HA -0.225 4.326 4.550 0.002 0.000 0.218 72 Y C 0.398 176.280 175.900 -0.030 0.000 1.234 72 Y CA 0.479 58.575 58.100 -0.008 0.000 1.576 72 Y CB -1.983 36.481 38.460 0.008 0.000 1.487 72 Y HN 0.563 nan 8.280 nan 0.000 0.616 73 L N 0.980 122.224 121.223 0.036 0.000 2.349 73 L HA 0.741 5.082 4.340 0.002 0.000 0.275 73 L C 0.782 177.635 176.870 -0.028 0.000 1.115 73 L CA -0.296 54.540 54.840 -0.007 0.000 0.820 73 L CB 0.859 42.896 42.059 -0.037 0.000 1.135 73 L HN 0.262 nan 8.230 nan 0.000 0.445 74 A N 3.555 126.341 122.820 -0.058 0.000 2.498 74 A HA 0.602 4.924 4.320 0.002 0.000 0.239 74 A C 0.385 177.908 177.584 -0.103 0.000 1.068 74 A CA 0.573 52.538 52.037 -0.121 0.000 0.766 74 A CB -0.388 18.523 19.000 -0.148 0.000 1.003 74 A HN 1.080 nan 8.150 nan 0.000 0.497 75 G N 0.702 109.426 108.800 -0.125 0.000 2.608 75 G HA2 0.543 4.504 3.960 0.002 0.000 0.291 75 G HA3 0.543 4.504 3.960 0.002 0.000 0.291 75 G C -2.799 172.103 174.900 0.002 0.000 1.425 75 G CA -0.506 44.561 45.100 -0.056 0.000 0.787 75 G HN 0.268 nan 8.290 nan 0.000 0.484 76 P HA 0.072 nan 4.420 nan 0.000 0.225 76 P C 0.927 178.213 177.300 -0.023 0.000 1.156 76 P CA 1.121 64.162 63.100 -0.099 0.000 0.787 76 P CB 0.222 31.657 31.700 -0.440 0.000 0.802 77 D N -1.872 118.564 120.400 0.059 0.000 2.349 77 D HA -0.032 4.610 4.640 0.002 0.000 0.224 77 D C -0.001 176.366 176.300 0.111 0.000 1.029 77 D CA 0.155 54.228 54.000 0.121 0.000 0.879 77 D CB -0.828 40.015 40.800 0.072 0.000 0.906 77 D HN 0.057 nan 8.370 nan 0.000 0.528 78 D N 0.597 121.060 120.400 0.106 0.000 2.362 78 D HA 0.191 4.833 4.640 0.002 0.000 0.242 78 D C 0.259 176.722 176.300 0.272 0.000 1.132 78 D CA -0.219 53.845 54.000 0.106 0.000 0.907 78 D CB 1.083 41.838 40.800 -0.074 0.000 1.195 78 D HN 0.070 nan 8.370 nan 0.000 0.429 79 I N 1.966 122.708 120.570 0.286 0.000 2.342 79 I HA 0.074 4.246 4.170 0.002 0.000 0.291 79 I C -0.038 176.303 176.117 0.373 0.000 1.010 79 I CA -0.745 60.754 61.300 0.332 0.000 1.308 79 I CB 0.427 38.549 38.000 0.203 0.000 1.400 79 I HN 0.214 nan 8.210 nan 0.000 0.488 80 Y N 7.136 127.578 120.300 0.236 0.000 2.359 80 Y HA 0.519 5.070 4.550 0.002 0.000 0.330 80 Y C -0.537 175.303 175.900 -0.099 0.000 1.143 80 Y CA -0.381 57.674 58.100 -0.075 0.000 1.318 80 Y CB 0.780 39.240 38.460 0.000 0.000 1.234 80 Y HN 0.308 nan 8.280 nan 0.000 0.522 81 V N 6.311 125.634 119.914 -0.985 0.000 2.409 81 V HA 0.252 4.373 4.120 0.002 0.000 0.291 81 V C -0.068 175.393 176.094 -1.055 0.000 1.020 81 V CA -0.979 60.867 62.300 -0.757 0.000 0.848 81 V CB 1.292 32.887 31.823 -0.380 0.000 0.990 81 V HN 0.877 nan 8.190 nan 0.000 0.430 82 S N 5.610 120.906 115.700 -0.672 0.000 2.564 82 S HA 0.248 4.720 4.470 0.002 0.000 0.278 82 S C -1.326 173.194 174.600 -0.133 0.000 1.333 82 S CA -0.863 57.154 58.200 -0.305 0.000 1.048 82 S CB 1.213 64.407 63.200 -0.011 0.000 0.900 82 S HN 0.613 nan 8.310 nan 0.000 0.505 83 P HA -0.064 nan 4.420 nan 0.000 0.219 83 P C 1.487 178.799 177.300 0.020 0.000 1.146 83 P CA 0.806 63.917 63.100 0.018 0.000 0.808 83 P CB 0.047 31.792 31.700 0.076 0.000 0.779 84 S N -0.960 114.759 115.700 0.032 0.000 2.387 84 S HA -0.173 4.299 4.470 0.002 0.000 0.226 84 S C 1.933 176.567 174.600 0.057 0.000 1.026 84 S CA 1.126 59.349 58.200 0.038 0.000 0.972 84 S CB -0.607 62.619 63.200 0.045 0.000 0.814 84 S HN 0.172 nan 8.310 nan 0.000 0.477 85 Q N -0.001 119.838 119.800 0.064 0.000 2.123 85 Q HA 0.049 4.391 4.340 0.002 0.000 0.199 85 Q C 2.086 178.187 176.000 0.168 0.000 0.966 85 Q CA 1.356 57.249 55.803 0.149 0.000 0.845 85 Q CB -0.173 28.602 28.738 0.060 0.000 0.907 85 Q HN 0.574 nan 8.270 nan 0.000 0.439 86 I N 0.289 120.890 120.570 0.053 0.000 2.252 86 I HA -0.255 3.917 4.170 0.002 0.000 0.245 86 I C 2.619 178.769 176.117 0.056 0.000 1.102 86 I CA 0.949 62.271 61.300 0.038 0.000 1.385 86 I CB -0.224 37.763 38.000 -0.022 0.000 1.064 86 I HN 0.121 nan 8.210 nan 0.000 0.414 87 R N 0.748 121.270 120.500 0.037 0.000 2.092 87 R HA -0.146 4.196 4.340 0.002 0.000 0.231 87 R C 2.503 178.807 176.300 0.007 0.000 1.119 87 R CA 1.216 57.327 56.100 0.018 0.000 0.970 87 R CB -0.095 30.210 30.300 0.008 0.000 0.864 87 R HN 0.239 nan 8.270 nan 0.000 0.440 88 R N -0.274 120.231 120.500 0.009 0.000 2.055 88 R HA -0.053 4.288 4.340 0.002 0.000 0.226 88 R C 1.716 177.908 176.300 -0.179 0.000 1.135 88 R CA 1.265 57.298 56.100 -0.110 0.000 0.959 88 R CB -0.293 29.902 30.300 -0.174 0.000 0.854 88 R HN 0.177 nan 8.270 nan 0.000 0.431 89 F N 0.967 120.911 119.950 -0.010 0.000 2.811 89 F HA 0.092 4.620 4.527 0.002 0.000 0.301 89 F C 0.555 176.352 175.800 -0.005 0.000 1.151 89 F CA 0.184 58.180 58.000 -0.006 0.000 1.412 89 F CB -0.465 38.530 39.000 -0.009 0.000 1.113 89 F HN 0.167 nan 8.300 nan 0.000 0.579 90 N N 1.385 120.154 118.700 0.115 0.000 2.696 90 N HA -0.210 4.531 4.740 0.002 0.000 0.256 90 N C -0.823 174.732 175.510 0.074 0.000 1.031 90 N CA 0.101 53.192 53.050 0.068 0.000 0.730 90 N CB -0.985 37.527 38.487 0.041 0.000 0.894 90 N HN 0.236 nan 8.380 nan 0.000 0.544 91 L N 0.253 121.520 121.223 0.074 0.000 2.375 91 L HA 0.503 4.844 4.340 0.002 0.000 0.271 91 L C 1.109 177.989 176.870 0.017 0.000 1.107 91 L CA -0.441 54.425 54.840 0.043 0.000 0.806 91 L CB 1.321 43.394 42.059 0.022 0.000 1.146 91 L HN 0.199 nan 8.230 nan 0.000 0.447 92 R N -0.147 120.361 120.500 0.013 0.000 2.854 92 R HA 0.319 4.660 4.340 0.002 0.000 0.271 92 R C -0.600 175.698 176.300 -0.002 0.000 0.994 92 R CA -0.751 55.355 56.100 0.010 0.000 0.945 92 R CB 2.163 32.483 30.300 0.034 0.000 1.194 92 R HN 0.564 nan 8.270 nan 0.000 0.476 93 T N -0.058 114.494 114.554 -0.004 0.000 2.784 93 T HA 0.307 4.658 4.350 0.002 0.000 0.291 93 T C 0.986 175.679 174.700 -0.012 0.000 0.942 93 T CA 1.561 63.651 62.100 -0.016 0.000 1.161 93 T CB 0.060 68.919 68.868 -0.015 0.000 0.885 93 T HN 0.792 nan 8.240 nan 0.000 0.534 94 G N 4.396 113.171 108.800 -0.042 0.000 2.380 94 G HA2 -0.141 3.821 3.960 0.002 0.000 0.197 94 G HA3 -0.141 3.821 3.960 0.002 0.000 0.197 94 G C -0.159 174.715 174.900 -0.044 0.000 1.001 94 G CA -0.210 44.859 45.100 -0.052 0.000 0.668 94 G HN 0.703 nan 8.290 nan 0.000 0.483 95 D N 1.801 122.180 120.400 -0.034 0.000 2.443 95 D HA 0.420 5.061 4.640 0.002 0.000 0.239 95 D C 0.298 176.550 176.300 -0.079 0.000 1.136 95 D CA 0.861 54.836 54.000 -0.043 0.000 0.879 95 D CB 1.006 41.787 40.800 -0.033 0.000 1.195 95 D HN 0.110 nan 8.370 nan 0.000 0.443 96 T N 3.139 117.611 114.554 -0.137 0.000 2.762 96 T HA 0.314 4.666 4.350 0.002 0.000 0.303 96 T C 0.270 174.830 174.700 -0.232 0.000 0.977 96 T CA -0.618 61.359 62.100 -0.204 0.000 0.961 96 T CB 0.347 68.989 68.868 -0.376 0.000 0.944 96 T HN 0.115 nan 8.240 nan 0.000 0.481 97 I N 4.215 124.696 120.570 -0.148 0.000 2.354 97 I HA 0.339 4.511 4.170 0.002 0.000 0.286 97 I C 0.530 176.586 176.117 -0.101 0.000 1.007 97 I CA -0.787 60.429 61.300 -0.140 0.000 1.167 97 I CB 0.830 38.755 38.000 -0.124 0.000 1.320 97 I HN 0.600 nan 8.210 nan 0.000 0.458 98 S N 4.205 119.843 115.700 -0.103 0.000 2.478 98 S HA 0.974 5.446 4.470 0.002 0.000 0.312 98 S C -0.080 174.518 174.600 -0.003 0.000 1.094 98 S CA -0.523 57.658 58.200 -0.032 0.000 1.081 98 S CB 2.508 65.697 63.200 -0.018 0.000 1.007 98 S HN 0.970 nan 8.310 nan 0.000 0.475 99 G N 2.215 111.045 108.800 0.050 0.000 2.510 99 G HA2 0.451 4.412 3.960 0.002 0.000 0.277 99 G HA3 0.451 4.412 3.960 0.002 0.000 0.277 99 G C -1.891 173.079 174.900 0.117 0.000 1.223 99 G CA -1.003 44.144 45.100 0.079 0.000 0.887 99 G HN 0.688 nan 8.290 nan 0.000 0.485 100 K N 0.144 120.559 120.400 0.026 0.000 2.130 100 K HA 0.654 4.976 4.320 0.002 0.000 0.268 100 K C -0.255 176.301 176.600 -0.073 0.000 0.983 100 K CA -0.384 55.821 56.287 -0.137 0.000 0.893 100 K CB 1.968 34.351 32.500 -0.195 0.000 1.066 100 K HN 0.582 nan 8.250 nan 0.000 0.450 101 I N -1.487 119.039 120.570 -0.074 0.000 2.957 101 I HA 0.618 4.790 4.170 0.002 0.000 0.310 101 I C -0.820 175.345 176.117 0.081 0.000 1.063 101 I CA -1.368 59.969 61.300 0.062 0.000 1.033 101 I CB 2.061 40.161 38.000 0.168 0.000 1.230 101 I HN 0.581 nan 8.210 nan 0.000 0.447 102 R N 1.455 122.033 120.500 0.130 0.000 2.744 102 R HA 0.744 5.086 4.340 0.002 0.000 0.279 102 R C -3.156 173.060 176.300 -0.141 0.000 0.977 102 R CA -1.906 54.214 56.100 0.034 0.000 0.906 102 R CB 1.329 31.622 30.300 -0.011 0.000 1.197 102 R HN 0.287 nan 8.270 nan 0.000 0.463 103 P HA 0.119 nan 4.420 nan 0.000 0.269 103 P C -2.385 174.587 177.300 -0.547 0.000 1.215 103 P CA -1.123 61.419 63.100 -0.930 0.000 0.780 103 P CB 0.067 31.478 31.700 -0.482 0.000 0.898 104 P HA 0.070 nan 4.420 nan 0.000 0.268 104 P C -0.596 176.609 177.300 -0.159 0.000 1.204 104 P CA 0.204 63.168 63.100 -0.226 0.000 0.768 104 P CB 0.505 32.135 31.700 -0.117 0.000 0.842 105 K N 2.718 123.052 120.400 -0.110 0.000 2.339 105 K HA 0.086 4.408 4.320 0.002 0.000 0.286 105 K C 0.281 176.838 176.600 -0.072 0.000 1.050 105 K CA -0.248 55.989 56.287 -0.083 0.000 0.956 105 K CB 0.248 32.710 32.500 -0.064 0.000 0.990 105 K HN 0.438 nan 8.250 nan 0.000 0.475 106 E N 1.227 121.389 120.200 -0.063 0.000 3.695 106 E HA -0.279 4.073 4.350 0.002 0.000 0.267 106 E C 0.908 177.478 176.600 -0.050 0.000 0.810 106 E CA 1.054 57.424 56.400 -0.051 0.000 0.975 106 E CB -0.259 29.416 29.700 -0.042 0.000 0.880 106 E HN 0.994 nan 8.360 nan 0.000 0.570 107 G N 3.155 111.926 108.800 -0.049 0.000 2.278 107 G HA2 -0.249 3.713 3.960 0.002 0.000 0.210 107 G HA3 -0.249 3.713 3.960 0.002 0.000 0.210 107 G C 0.194 175.051 174.900 -0.071 0.000 1.000 107 G CA -0.045 45.023 45.100 -0.053 0.000 0.635 107 G HN 0.514 nan 8.290 nan 0.000 0.495 108 E N -0.304 119.849 120.200 -0.078 0.000 2.391 108 E HA 0.581 4.932 4.350 0.002 0.000 0.255 108 E C 1.188 177.724 176.600 -0.106 0.000 1.187 108 E CA -0.398 55.941 56.400 -0.102 0.000 0.941 108 E CB 0.957 30.596 29.700 -0.103 0.000 1.010 108 E HN 0.265 nan 8.360 nan 0.000 0.458 109 R N 0.356 120.749 120.500 -0.178 0.000 2.191 109 R HA 0.098 4.439 4.340 0.002 0.000 0.196 109 R C -0.204 175.803 176.300 -0.488 0.000 0.991 109 R CA 0.356 56.215 56.100 -0.403 0.000 1.075 109 R CB 0.510 30.418 30.300 -0.654 0.000 1.040 109 R HN 0.426 nan 8.270 nan 0.000 0.526 110 Y N -1.398 118.945 120.300 0.071 0.000 2.562 110 Y HA 0.344 4.895 4.550 0.002 0.000 0.343 110 Y C -0.371 175.721 175.900 0.321 0.000 1.025 110 Y CA -1.302 56.937 58.100 0.232 0.000 1.082 110 Y CB 0.881 39.541 38.460 0.333 0.000 1.264 110 Y HN -0.210 nan 8.280 nan 0.000 0.478 111 F N 1.274 121.493 119.950 0.447 0.000 2.506 111 F HA 0.449 4.978 4.527 0.002 0.000 0.351 111 F C 0.585 176.576 175.800 0.317 0.000 1.136 111 F CA 0.016 58.209 58.000 0.323 0.000 1.298 111 F CB 0.547 39.720 39.000 0.287 0.000 1.145 111 F HN 0.517 nan 8.300 nan 0.000 0.593 112 A N 3.257 126.288 122.820 0.350 0.000 2.354 112 A HA 0.654 4.975 4.320 0.002 0.000 0.321 112 A C -1.463 176.244 177.584 0.204 0.000 1.125 112 A CA -0.833 51.396 52.037 0.321 0.000 0.799 112 A CB 1.258 20.442 19.000 0.306 0.000 1.293 112 A HN 0.659 nan 8.150 nan 0.000 0.452 113 L N 1.681 122.979 121.223 0.125 0.000 2.369 113 L HA 0.265 4.607 4.340 0.002 0.000 0.279 113 L C 0.764 177.654 176.870 0.033 0.000 1.108 113 L CA 0.048 54.916 54.840 0.047 0.000 0.852 113 L CB 0.653 42.692 42.059 -0.033 0.000 1.169 113 L HN 0.818 nan 8.230 nan 0.000 0.452 114 L N 4.365 125.601 121.223 0.022 0.000 2.121 114 L HA 0.252 4.594 4.340 0.002 0.000 0.200 114 L C 0.459 177.334 176.870 0.009 0.000 1.077 114 L CA 1.064 55.914 54.840 0.015 0.000 0.766 114 L CB -0.078 41.979 42.059 -0.004 0.000 0.931 114 L HN 0.647 nan 8.230 nan 0.000 0.452 115 K N -0.501 119.891 120.400 -0.012 0.000 2.507 115 K HA 0.430 4.751 4.320 0.002 0.000 0.251 115 K C -1.555 175.007 176.600 -0.063 0.000 0.943 115 K CA -0.728 55.555 56.287 -0.007 0.000 0.794 115 K CB 1.957 34.472 32.500 0.026 0.000 1.188 115 K HN -0.139 nan 8.250 nan 0.000 0.428 116 V N 5.049 124.862 119.914 -0.167 0.000 2.405 116 V HA 0.043 4.165 4.120 0.002 0.000 0.264 116 V C 0.754 176.775 176.094 -0.122 0.000 1.048 116 V CA -0.290 61.833 62.300 -0.295 0.000 0.966 116 V CB 0.776 32.085 31.823 -0.857 0.000 1.015 116 V HN 0.772 nan 8.190 nan 0.000 0.477 117 N N 3.392 122.059 118.700 -0.055 0.000 2.368 117 N HA 0.075 4.817 4.740 0.002 0.000 0.178 117 N C 0.502 176.009 175.510 -0.005 0.000 1.021 117 N CA 0.569 53.626 53.050 0.010 0.000 0.875 117 N CB 0.609 39.133 38.487 0.063 0.000 1.020 117 N HN 0.778 nan 8.380 nan 0.000 0.433 118 E N -0.198 119.975 120.200 -0.046 0.000 2.321 118 E HA 0.353 4.704 4.350 0.002 0.000 0.281 118 E C -1.722 174.806 176.600 -0.119 0.000 0.910 118 E CA -0.349 56.018 56.400 -0.055 0.000 0.770 118 E CB 2.522 32.204 29.700 -0.030 0.000 1.225 118 E HN -0.290 nan 8.360 nan 0.000 0.417 119 V N 4.484 124.337 119.914 -0.102 0.000 2.378 119 V HA 0.275 4.397 4.120 0.002 0.000 0.288 119 V C 0.047 176.044 176.094 -0.161 0.000 1.016 119 V CA -0.577 61.652 62.300 -0.117 0.000 0.840 119 V CB 1.018 32.824 31.823 -0.028 0.000 0.994 119 V HN 0.952 nan 8.190 nan 0.000 0.431 120 N N 4.425 122.947 118.700 -0.296 0.000 2.727 120 N HA -0.250 4.491 4.740 0.002 0.000 0.249 120 N C -0.032 175.237 175.510 -0.401 0.000 1.048 120 N CA 0.674 53.486 53.050 -0.398 0.000 0.714 120 N CB -0.960 37.456 38.487 -0.118 0.000 0.959 120 N HN 0.779 nan 8.380 nan 0.000 0.544 121 F N -3.676 116.190 119.950 -0.139 0.000 2.825 121 F HA -0.315 4.214 4.527 0.003 0.000 0.358 121 F C 0.883 176.594 175.800 -0.149 0.000 0.639 121 F CA 1.240 59.164 58.000 -0.127 0.000 1.153 121 F CB -1.349 37.582 39.000 -0.115 0.000 1.610 121 F HN 0.328 nan 8.300 nan 0.000 0.305 122 D N 0.445 120.791 120.400 -0.091 0.000 2.414 122 D HA 0.343 4.984 4.640 0.002 0.000 0.241 122 D C 0.006 176.312 176.300 0.010 0.000 1.008 122 D CA -0.649 53.322 54.000 -0.049 0.000 1.001 122 D CB 1.356 42.094 40.800 -0.103 0.000 1.277 122 D HN -0.001 nan 8.370 nan 0.000 0.538 123 K N 1.286 121.716 120.400 0.051 0.000 2.489 123 K HA 0.051 4.373 4.320 0.002 0.000 0.278 123 K C -1.630 175.025 176.600 0.093 0.000 1.000 123 K CA -0.865 55.462 56.287 0.068 0.000 1.012 123 K CB 0.562 33.106 32.500 0.073 0.000 0.903 123 K HN 0.153 nan 8.250 nan 0.000 0.485 124 P HA -0.169 nan 4.420 nan 0.000 0.223 124 P C 0.310 177.752 177.300 0.237 0.000 1.144 124 P CA 1.075 64.285 63.100 0.184 0.000 0.783 124 P CB 0.262 32.108 31.700 0.244 0.000 0.771 125 E N -0.616 119.679 120.200 0.158 0.000 2.502 125 E HA 0.072 4.423 4.350 0.002 0.000 0.194 125 E C 0.160 176.815 176.600 0.093 0.000 1.062 125 E CA 0.295 56.759 56.400 0.106 0.000 0.867 125 E CB -0.188 29.554 29.700 0.071 0.000 0.888 125 E HN 0.488 nan 8.360 nan 0.000 0.510 130 K N 1.237 121.604 120.400 -0.056 0.000 2.412 130 K HA 0.250 4.572 4.320 0.002 0.000 0.281 130 K C 0.502 177.091 176.600 -0.018 0.000 1.027 130 K CA -0.058 56.215 56.287 -0.024 0.000 0.989 130 K CB 1.258 33.748 32.500 -0.018 0.000 0.935 130 K HN 0.462 nan 8.250 nan 0.000 0.475 131 I N 3.758 124.343 120.570 0.024 0.000 2.754 131 I HA -0.135 4.036 4.170 0.002 0.000 0.285 131 I C 1.441 177.587 176.117 0.047 0.000 1.166 131 I CA 0.137 61.479 61.300 0.070 0.000 1.417 131 I CB 0.657 38.758 38.000 0.169 0.000 1.382 131 I HN 0.710 nan 8.210 nan 0.000 0.588 132 L N 6.495 127.699 121.223 -0.031 0.000 2.079 132 L HA -0.208 4.133 4.340 0.002 0.000 0.210 132 L C 1.713 178.494 176.870 -0.148 0.000 1.081 132 L CA 1.839 56.583 54.840 -0.160 0.000 0.752 132 L CB -0.290 41.581 42.059 -0.313 0.000 0.896 132 L HN 0.670 nan 8.230 nan 0.000 0.433 133 F N 0.695 120.631 119.950 -0.023 0.000 2.250 133 F HA -0.239 4.290 4.527 0.002 0.000 0.301 133 F C 2.386 178.178 175.800 -0.014 0.000 1.077 133 F CA 1.690 59.680 58.000 -0.017 0.000 1.348 133 F CB -0.384 38.610 39.000 -0.010 0.000 1.040 133 F HN 0.395 nan 8.300 nan 0.000 0.509 134 E N -0.973 119.319 120.200 0.153 0.000 2.498 134 E HA 0.075 4.427 4.350 0.002 0.000 0.203 134 E C -0.144 176.481 176.600 0.040 0.000 1.013 134 E CA -0.277 56.174 56.400 0.085 0.000 0.927 134 E CB -0.250 29.493 29.700 0.072 0.000 1.012 134 E HN 0.151 nan 8.360 nan 0.000 0.482 135 N N 1.729 120.441 118.700 0.019 0.000 2.492 135 N HA 0.142 4.883 4.740 0.002 0.000 0.260 135 N C -0.264 175.256 175.510 0.017 0.000 1.215 135 N CA 0.038 53.089 53.050 0.002 0.000 0.923 135 N CB 0.835 39.304 38.487 -0.031 0.000 1.092 135 N HN 0.174 nan 8.380 nan 0.000 0.448 136 L N 0.555 121.793 121.223 0.025 0.000 2.426 136 L HA 0.157 4.499 4.340 0.002 0.000 0.271 136 L C 1.244 178.171 176.870 0.095 0.000 1.169 136 L CA 0.286 55.150 54.840 0.040 0.000 0.836 136 L CB 0.648 42.724 42.059 0.029 0.000 1.112 136 L HN 0.491 nan 8.230 nan 0.000 0.465 137 T N 3.213 117.817 114.554 0.084 0.000 3.410 137 T HA 0.411 4.763 4.350 0.002 0.000 0.328 137 T C -2.238 172.324 174.700 -0.229 0.000 1.567 137 T CA -1.445 60.752 62.100 0.163 0.000 1.626 137 T CB 0.222 69.218 68.868 0.213 0.000 0.939 137 T HN 0.254 nan 8.240 nan 0.000 0.656 138 P HA 0.196 nan 4.420 nan 0.000 0.274 138 P C 0.014 176.889 177.300 -0.708 0.000 1.264 138 P CA -0.661 62.208 63.100 -0.386 0.000 0.795 138 P CB 0.558 32.146 31.700 -0.187 0.000 1.064 139 L N 1.934 122.941 121.223 -0.360 0.000 2.505 139 L HA 0.003 4.344 4.340 0.002 0.000 0.275 139 L C 0.348 177.097 176.870 -0.203 0.000 1.264 139 L CA -0.149 54.531 54.840 -0.267 0.000 1.148 139 L CB -0.946 41.037 42.059 -0.127 0.000 1.377 139 L HN 0.301 nan 8.230 nan 0.000 0.442 140 H N 4.274 123.322 119.070 -0.037 0.000 3.091 140 H HA 0.158 4.715 4.556 0.002 0.000 0.289 140 H C 0.634 175.943 175.328 -0.032 0.000 0.995 140 H CA 0.546 56.571 56.048 -0.038 0.000 1.461 140 H CB 0.863 30.593 29.762 -0.053 0.000 1.510 140 H HN 0.664 nan 8.280 nan 0.000 0.546 141 A N 3.421 126.293 122.820 0.087 0.000 2.418 141 A HA -0.039 4.283 4.320 0.002 0.000 0.204 141 A C 1.512 179.116 177.584 0.033 0.000 1.744 141 A CA -0.370 51.694 52.037 0.044 0.000 1.159 141 A CB 0.052 19.069 19.000 0.029 0.000 1.020 141 A HN 0.481 nan 8.150 nan 0.000 0.451 142 N N 1.456 120.180 118.700 0.040 0.000 2.000 142 N HA -0.078 4.664 4.740 0.002 0.000 0.198 142 N C 0.827 176.350 175.510 0.022 0.000 1.057 142 N CA 1.706 54.774 53.050 0.029 0.000 0.858 142 N CB -0.429 38.078 38.487 0.033 0.000 1.057 142 N HN 0.417 nan 8.380 nan 0.000 0.423 143 S N 0.156 115.867 115.700 0.017 0.000 2.586 143 S HA 0.296 4.768 4.470 0.002 0.000 0.274 143 S C 0.372 174.977 174.600 0.008 0.000 1.281 143 S CA -0.583 57.626 58.200 0.015 0.000 1.035 143 S CB 2.071 65.278 63.200 0.011 0.000 0.962 143 S HN 0.189 nan 8.310 nan 0.000 0.512 144 R N 1.350 121.861 120.500 0.019 0.000 2.732 144 R HA 0.508 4.850 4.340 0.002 0.000 0.278 144 R C -1.157 175.143 176.300 0.000 0.000 0.976 144 R CA -0.652 55.455 56.100 0.011 0.000 0.963 144 R CB 0.586 30.905 30.300 0.031 0.000 1.150 144 R HN 0.600 nan 8.270 nan 0.000 0.478 145 L N 4.173 125.349 121.223 -0.077 0.000 2.843 145 L HA 0.387 4.728 4.340 0.002 0.000 0.234 145 L C 0.388 177.236 176.870 -0.037 0.000 1.264 145 L CA -0.415 54.250 54.840 -0.291 0.000 1.052 145 L CB 0.421 42.220 42.059 -0.433 0.000 1.372 145 L HN 0.489 nan 8.230 nan 0.000 0.466 146 R N 1.287 121.891 120.500 0.174 0.000 2.486 146 R HA -0.018 4.324 4.340 0.002 0.000 0.304 146 R C 0.201 176.627 176.300 0.210 0.000 0.913 146 R CA 0.235 56.434 56.100 0.166 0.000 1.124 146 R CB 0.390 30.773 30.300 0.138 0.000 0.891 146 R HN 0.254 nan 8.270 nan 0.000 0.410 153 S N -0.831 114.853 115.700 -0.027 0.000 2.655 153 S HA 0.539 5.010 4.470 0.002 0.000 0.265 153 S C 1.718 176.304 174.600 -0.024 0.000 1.240 153 S CA 0.591 58.776 58.200 -0.025 0.000 0.986 153 S CB 1.204 64.388 63.200 -0.027 0.000 0.985 153 S HN 0.670 nan 8.310 nan 0.000 0.562 154 T N -1.887 112.658 114.554 -0.016 0.000 3.055 154 T HA 0.059 4.410 4.350 0.002 0.000 0.265 154 T C 1.196 175.899 174.700 0.005 0.000 1.111 154 T CA 0.852 62.945 62.100 -0.013 0.000 1.118 154 T CB -0.566 68.309 68.868 0.012 0.000 0.909 154 T HN 0.717 nan 8.240 nan 0.000 0.501 155 E N 1.312 121.517 120.200 0.007 0.000 2.152 155 E HA -0.093 4.258 4.350 0.002 0.000 0.192 155 E C 1.808 178.415 176.600 0.012 0.000 0.983 155 E CA 0.987 57.396 56.400 0.014 0.000 0.818 155 E CB -0.163 29.540 29.700 0.005 0.000 0.758 155 E HN 0.454 nan 8.360 nan 0.000 0.467 156 D N 0.575 120.975 120.400 -0.000 0.000 2.219 156 D HA -0.099 4.543 4.640 0.002 0.000 0.205 156 D C 1.749 178.052 176.300 0.005 0.000 0.970 156 D CA 0.579 54.582 54.000 0.004 0.000 0.851 156 D CB 0.059 40.856 40.800 -0.004 0.000 0.943 156 D HN 0.078 nan 8.370 nan 0.000 0.488 157 L N -0.204 121.013 121.223 -0.010 0.000 2.043 157 L HA -0.208 4.133 4.340 0.002 0.000 0.212 157 L C 2.414 179.289 176.870 0.008 0.000 1.075 157 L CA 1.467 56.293 54.840 -0.024 0.000 0.752 157 L CB -0.752 41.264 42.059 -0.072 0.000 0.891 157 L HN 0.095 nan 8.230 nan 0.000 0.432 158 T N -0.348 114.224 114.554 0.029 0.000 2.821 158 T HA -0.137 4.214 4.350 0.002 0.000 0.267 158 T C 1.992 176.721 174.700 0.048 0.000 1.046 158 T CA 1.237 63.367 62.100 0.049 0.000 1.139 158 T CB -0.210 68.691 68.868 0.055 0.000 0.871 158 T HN 0.460 nan 8.240 nan 0.000 0.454 159 A N 2.259 125.104 122.820 0.042 0.000 1.930 159 A HA -0.118 4.203 4.320 0.002 0.000 0.217 159 A C 2.315 179.929 177.584 0.050 0.000 1.175 159 A CA 1.395 53.461 52.037 0.048 0.000 0.627 159 A CB -0.366 18.664 19.000 0.050 0.000 0.815 159 A HN 0.654 nan 8.150 nan 0.000 0.443 160 R N -1.141 119.386 120.500 0.045 0.000 2.140 160 R HA 0.162 4.503 4.340 0.002 0.000 0.213 160 R C 1.599 177.936 176.300 0.063 0.000 1.059 160 R CA 0.906 57.034 56.100 0.048 0.000 1.000 160 R CB -0.726 29.597 30.300 0.037 0.000 0.910 160 R HN 0.178 nan 8.270 nan 0.000 0.455 161 V N 2.120 122.075 119.914 0.068 0.000 2.407 161 V HA -0.208 3.914 4.120 0.002 0.000 0.248 161 V C 2.288 178.454 176.094 0.119 0.000 1.055 161 V CA 1.588 63.956 62.300 0.115 0.000 1.049 161 V CB -0.427 31.461 31.823 0.109 0.000 0.662 161 V HN 0.269 nan 8.190 nan 0.000 0.455 162 L N -0.275 120.992 121.223 0.074 0.000 2.046 162 L HA -0.191 4.151 4.340 0.002 0.000 0.208 162 L C 2.257 179.144 176.870 0.028 0.000 1.077 162 L CA 1.910 56.778 54.840 0.046 0.000 0.747 162 L CB -0.435 41.650 42.059 0.042 0.000 0.896 162 L HN 0.289 nan 8.230 nan 0.000 0.432 163 D N -0.435 119.989 120.400 0.040 0.000 2.144 163 D HA -0.156 4.486 4.640 0.002 0.000 0.199 163 D C 2.290 178.603 176.300 0.022 0.000 0.984 163 D CA 1.282 55.300 54.000 0.031 0.000 0.834 163 D CB 0.014 40.839 40.800 0.043 0.000 0.955 163 D HN 0.368 nan 8.370 nan 0.000 0.465 164 L N 0.102 121.362 121.223 0.061 0.000 2.131 164 L HA -0.026 4.316 4.340 0.002 0.000 0.206 164 L C 2.418 179.291 176.870 0.005 0.000 1.087 164 L CA 0.885 55.783 54.840 0.098 0.000 0.767 164 L CB -0.199 41.993 42.059 0.220 0.000 0.917 164 L HN -0.050 nan 8.230 nan 0.000 0.441 165 A N -0.435 122.334 122.820 -0.086 0.000 1.835 165 A HA -0.016 4.306 4.320 0.002 0.000 0.213 165 A C 1.180 178.594 177.584 -0.285 0.000 1.210 165 A CA 1.252 53.016 52.037 -0.456 0.000 0.605 165 A CB -0.226 18.523 19.000 -0.420 0.000 0.860 165 A HN 0.397 nan 8.150 nan 0.000 0.447 166 S N -0.096 115.520 115.700 -0.139 0.000 2.383 166 S HA 0.491 4.963 4.470 0.002 0.000 0.196 166 S C -3.193 171.384 174.600 -0.037 0.000 1.364 166 S CA -1.466 56.683 58.200 -0.085 0.000 1.212 166 S CB 1.267 64.434 63.200 -0.054 0.000 1.171 166 S HN 0.225 nan 8.310 nan 0.000 0.456 167 P HA 0.225 nan 4.420 nan 0.000 0.265 167 P C -0.508 176.788 177.300 -0.007 0.000 1.193 167 P CA -0.074 63.020 63.100 -0.011 0.000 0.765 167 P CB 0.559 32.255 31.700 -0.007 0.000 0.823 168 I N 1.921 122.487 120.570 -0.008 0.000 2.359 168 I HA 0.550 4.721 4.170 0.002 0.000 0.294 168 I C 1.037 177.132 176.117 -0.037 0.000 0.987 168 I CA -0.166 61.122 61.300 -0.019 0.000 1.225 168 I CB 1.779 39.765 38.000 -0.023 0.000 1.366 168 I HN 0.371 nan 8.210 nan 0.000 0.466 169 G N 4.348 113.126 108.800 -0.037 0.000 2.605 169 G HA2 0.534 4.495 3.960 0.002 0.000 0.296 169 G HA3 0.534 4.495 3.960 0.002 0.000 0.296 169 G C -0.912 173.953 174.900 -0.058 0.000 1.304 169 G CA -0.982 44.091 45.100 -0.046 0.000 0.941 169 G HN 0.511 nan 8.290 nan 0.000 0.475 170 R N -0.159 120.300 120.500 -0.068 0.000 2.485 170 R HA 0.326 4.668 4.340 0.002 0.000 0.304 170 R C 1.251 177.506 176.300 -0.075 0.000 0.934 170 R CA 1.632 57.685 56.100 -0.077 0.000 1.102 170 R CB 0.181 30.442 30.300 -0.067 0.000 0.906 170 R HN 1.410 nan 8.270 nan 0.000 0.407 171 G N 1.829 110.569 108.800 -0.099 0.000 2.130 171 G HA2 -0.222 3.740 3.960 0.002 0.000 0.216 171 G HA3 -0.222 3.740 3.960 0.002 0.000 0.216 171 G C -0.095 174.757 174.900 -0.080 0.000 0.999 171 G CA -0.587 44.437 45.100 -0.125 0.000 0.686 171 G HN 0.473 nan 8.290 nan 0.000 0.515 172 Q N -0.449 119.311 119.800 -0.067 0.000 2.327 172 Q HA 0.378 4.719 4.340 0.002 0.000 0.254 172 Q C 0.696 176.642 176.000 -0.090 0.000 0.952 172 Q CA -0.152 55.619 55.803 -0.052 0.000 0.884 172 Q CB 0.947 29.667 28.738 -0.029 0.000 1.224 172 Q HN 0.451 nan 8.270 nan 0.000 0.422 173 R N 1.173 121.607 120.500 -0.109 0.000 3.256 173 R HA 0.345 4.686 4.340 0.002 0.000 0.263 173 R C -0.036 176.260 176.300 -0.006 0.000 1.388 173 R CA -0.142 55.823 56.100 -0.225 0.000 1.580 173 R CB 0.015 30.072 30.300 -0.405 0.000 1.255 173 R HN 0.669 nan 8.270 nan 0.000 0.640 174 G N 1.296 110.153 108.800 0.095 0.000 2.467 174 G HA2 0.335 4.297 3.960 0.002 0.000 0.257 174 G HA3 0.335 4.297 3.960 0.002 0.000 0.257 174 G C -1.055 174.032 174.900 0.312 0.000 1.227 174 G CA -0.371 44.829 45.100 0.167 0.000 0.835 174 G HN 0.384 nan 8.290 nan 0.000 0.556 175 L N 2.665 124.015 121.223 0.213 0.000 2.490 175 L HA 0.410 4.751 4.340 0.002 0.000 0.256 175 L C -0.244 176.644 176.870 0.030 0.000 1.089 175 L CA -0.443 54.485 54.840 0.147 0.000 0.916 175 L CB 1.016 43.180 42.059 0.175 0.000 1.188 175 L HN 0.473 nan 8.230 nan 0.000 0.476 176 I N 4.604 125.178 120.570 0.008 0.000 2.471 176 I HA 0.100 4.272 4.170 0.002 0.000 0.294 176 I C -0.073 175.985 176.117 -0.099 0.000 1.123 176 I CA -0.170 61.107 61.300 -0.039 0.000 1.336 176 I CB 0.473 38.467 38.000 -0.011 0.000 1.430 176 I HN 0.175 nan 8.210 nan 0.000 0.533 177 V N 6.977 126.764 119.914 -0.212 0.000 2.389 177 V HA 0.532 4.654 4.120 0.002 0.000 0.264 177 V C 0.553 176.525 176.094 -0.203 0.000 1.049 177 V CA -0.163 61.976 62.300 -0.267 0.000 0.932 177 V CB 0.577 32.067 31.823 -0.555 0.000 1.011 177 V HN 0.814 nan 8.190 nan 0.000 0.475 178 A N 8.168 130.899 122.820 -0.148 0.000 2.455 178 A HA 0.917 5.239 4.320 0.002 0.000 0.300 178 A C -2.957 174.563 177.584 -0.107 0.000 1.040 178 A CA -1.587 50.391 52.037 -0.100 0.000 0.697 178 A CB 2.195 21.156 19.000 -0.066 0.000 1.265 178 A HN 0.552 nan 8.150 nan 0.000 0.407 179 P HA 0.392 nan 4.420 nan 0.000 0.276 179 P C -2.759 174.502 177.300 -0.067 0.000 1.252 179 P CA -1.482 61.568 63.100 -0.084 0.000 0.802 179 P CB -0.060 31.599 31.700 -0.067 0.000 1.035 180 P HA -0.020 nan 4.420 nan 0.000 0.266 180 P C -0.315 176.957 177.300 -0.048 0.000 1.195 180 P CA 0.319 63.384 63.100 -0.059 0.000 0.768 180 P CB 0.061 31.724 31.700 -0.062 0.000 0.838 181 K N 0.635 121.009 120.400 -0.043 0.000 3.619 181 K HA -0.078 4.243 4.320 0.002 0.000 0.275 181 K C -0.036 176.546 176.600 -0.030 0.000 0.993 181 K CA 0.741 57.007 56.287 -0.035 0.000 0.787 181 K CB -2.225 30.253 32.500 -0.036 0.000 1.431 181 K HN 0.684 nan 8.250 nan 0.000 0.451 182 A N 0.291 123.096 122.820 -0.025 0.000 2.958 182 A HA 0.548 4.870 4.320 0.002 0.000 0.214 182 A C 0.902 178.482 177.584 -0.007 0.000 0.902 182 A CA 0.451 52.477 52.037 -0.017 0.000 1.136 182 A CB 0.481 19.470 19.000 -0.019 0.000 1.250 182 A HN 1.069 nan 8.150 nan 0.000 0.497 183 G N 0.604 109.401 108.800 -0.006 0.000 2.198 183 G HA2 -0.340 3.622 3.960 0.002 0.000 0.260 183 G HA3 -0.340 3.622 3.960 0.002 0.000 0.260 183 G C 0.918 175.822 174.900 0.007 0.000 1.025 183 G CA 1.132 46.236 45.100 0.005 0.000 0.769 183 G HN 0.798 nan 8.290 nan 0.000 0.507 184 K N -0.638 119.760 120.400 -0.004 0.000 1.995 184 K HA 0.031 4.353 4.320 0.002 0.000 0.207 184 K C 1.721 178.321 176.600 -0.000 0.000 1.041 184 K CA 1.490 57.772 56.287 -0.007 0.000 0.942 184 K CB -0.065 32.421 32.500 -0.023 0.000 0.731 184 K HN 0.226 nan 8.250 nan 0.000 0.439 185 T N 1.632 116.185 114.554 -0.003 0.000 3.406 185 T HA 0.113 4.464 4.350 0.002 0.000 0.244 185 T C 0.808 175.513 174.700 0.010 0.000 0.949 185 T CA -0.025 62.078 62.100 0.004 0.000 0.926 185 T CB 0.337 69.206 68.868 0.001 0.000 1.089 185 T HN 0.213 nan 8.240 nan 0.000 0.604 186 M N 0.736 120.343 119.600 0.013 0.000 2.429 186 M HA 0.300 4.782 4.480 0.002 0.000 0.230 186 M C 1.497 177.811 176.300 0.024 0.000 1.469 186 M CA 0.634 55.944 55.300 0.017 0.000 1.097 186 M CB -0.054 32.555 32.600 0.015 0.000 1.490 186 M HN 0.415 nan 8.290 nan 0.000 0.556 187 L N -0.505 120.734 121.223 0.027 0.000 2.341 187 L HA 0.060 4.401 4.340 0.002 0.000 0.214 187 L C 1.769 178.658 176.870 0.032 0.000 1.115 187 L CA 1.152 56.012 54.840 0.033 0.000 0.820 187 L CB -1.097 40.984 42.059 0.037 0.000 0.944 187 L HN 0.164 nan 8.230 nan 0.000 0.452 188 L N 0.230 121.470 121.223 0.028 0.000 2.127 188 L HA -0.168 4.173 4.340 0.002 0.000 0.211 188 L C 2.529 179.420 176.870 0.034 0.000 1.089 188 L CA 1.872 56.730 54.840 0.031 0.000 0.757 188 L CB -0.979 41.096 42.059 0.026 0.000 0.899 188 L HN 0.607 nan 8.230 nan 0.000 0.434 189 Q N -1.384 118.435 119.800 0.031 0.000 2.187 189 Q HA -0.156 4.185 4.340 0.002 0.000 0.199 189 Q C 1.916 177.937 176.000 0.035 0.000 0.957 189 Q CA 0.972 56.794 55.803 0.032 0.000 0.857 189 Q CB -0.079 28.675 28.738 0.026 0.000 0.929 189 Q HN 0.496 nan 8.270 nan 0.000 0.453 190 N N 1.078 119.799 118.700 0.035 0.000 2.188 190 N HA -0.139 4.602 4.740 0.002 0.000 0.184 190 N C 1.685 177.223 175.510 0.047 0.000 1.018 190 N CA 0.924 53.998 53.050 0.039 0.000 0.858 190 N CB 0.152 38.662 38.487 0.039 0.000 0.989 190 N HN 0.178 nan 8.380 nan 0.000 0.426 191 I N 1.535 122.133 120.570 0.046 0.000 2.127 191 I HA -0.218 3.954 4.170 0.002 0.000 0.241 191 I C 2.543 178.693 176.117 0.055 0.000 1.075 191 I CA 1.162 62.491 61.300 0.048 0.000 1.334 191 I CB -1.709 36.315 38.000 0.041 0.000 1.040 191 I HN 0.072 nan 8.210 nan 0.000 0.405 192 A N 0.267 123.118 122.820 0.052 0.000 1.933 192 A HA -0.241 4.081 4.320 0.002 0.000 0.218 192 A C 2.352 179.976 177.584 0.067 0.000 1.175 192 A CA 1.650 53.721 52.037 0.056 0.000 0.628 192 A CB -0.733 18.296 19.000 0.049 0.000 0.814 192 A HN 0.552 nan 8.150 nan 0.000 0.444 193 Q N -0.205 119.632 119.800 0.061 0.000 2.119 193 Q HA -0.126 4.216 4.340 0.002 0.000 0.201 193 Q C 1.908 177.964 176.000 0.094 0.000 0.972 193 Q CA 1.822 57.663 55.803 0.064 0.000 0.847 193 Q CB -0.244 28.518 28.738 0.039 0.000 0.903 193 Q HN 0.524 nan 8.270 nan 0.000 0.433 194 S N -0.687 115.070 115.700 0.096 0.000 2.593 194 S HA 0.160 4.632 4.470 0.002 0.000 0.217 194 S C 1.553 176.259 174.600 0.177 0.000 0.966 194 S CA -0.191 58.086 58.200 0.130 0.000 0.914 194 S CB 0.079 63.342 63.200 0.105 0.000 0.776 194 S HN 0.395 nan 8.310 nan 0.000 0.523 195 I N 0.358 121.018 120.570 0.150 0.000 3.194 195 I HA 0.203 4.375 4.170 0.002 0.000 0.271 195 I C 2.570 178.777 176.117 0.151 0.000 1.150 195 I CA 0.701 62.103 61.300 0.169 0.000 1.440 195 I CB -0.376 37.679 38.000 0.091 0.000 1.276 195 I HN 0.287 nan 8.210 nan 0.000 0.457 196 A N 0.400 123.293 122.820 0.122 0.000 1.940 196 A HA -0.295 4.027 4.320 0.002 0.000 0.219 196 A C 2.222 179.880 177.584 0.124 0.000 1.176 196 A CA 1.941 54.041 52.037 0.105 0.000 0.631 196 A CB -0.853 18.204 19.000 0.096 0.000 0.814 196 A HN 0.554 nan 8.150 nan 0.000 0.446 197 Y N 0.229 120.542 120.300 0.022 0.000 2.301 197 Y HA 0.021 4.572 4.550 0.002 0.000 0.295 197 Y C 2.063 177.948 175.900 -0.024 0.000 1.119 197 Y CA 1.532 59.632 58.100 0.000 0.000 1.162 197 Y CB 0.064 38.525 38.460 0.001 0.000 1.046 197 Y HN 0.290 nan 8.280 nan 0.000 0.538 198 N N -1.089 117.624 118.700 0.021 0.000 2.290 198 N HA -0.055 4.686 4.740 0.002 0.000 0.179 198 N C -0.265 175.019 175.510 -0.377 0.000 1.016 198 N CA 1.079 54.025 53.050 -0.173 0.000 0.871 198 N CB -0.098 38.362 38.487 -0.044 0.000 0.987 198 N HN 0.370 nan 8.380 nan 0.000 0.431 199 H N 0.020 119.073 119.070 -0.029 0.000 2.423 199 H HA 0.224 4.781 4.556 0.003 0.000 0.237 199 H C -1.722 173.584 175.328 -0.035 0.000 1.391 199 H CA -1.197 54.832 56.048 -0.032 0.000 1.453 199 H CB 1.664 31.419 29.762 -0.011 0.000 1.484 199 H HN 0.167 nan 8.280 nan 0.000 0.505 200 P HA -0.051 nan 4.420 nan 0.000 0.245 200 P C 1.036 178.329 177.300 -0.013 0.000 1.206 200 P CA 0.489 63.580 63.100 -0.014 0.000 0.781 200 P CB 0.422 32.083 31.700 -0.064 0.000 0.994 201 D N 0.009 120.411 120.400 0.004 0.000 2.277 201 D HA -0.067 4.575 4.640 0.002 0.000 0.208 201 D C 0.475 176.774 176.300 -0.003 0.000 0.962 201 D CA 0.224 54.221 54.000 -0.006 0.000 0.865 201 D CB -0.666 40.137 40.800 0.006 0.000 0.939 201 D HN 0.188 nan 8.370 nan 0.000 0.510 202 C N 0.344 119.654 119.300 0.017 0.000 2.391 202 C HA 0.734 5.196 4.460 0.002 0.000 0.339 202 C C 0.423 175.415 174.990 0.003 0.000 1.205 202 C CA -1.318 57.703 59.018 0.005 0.000 1.937 202 C CB 1.234 28.975 27.740 0.001 0.000 2.341 202 C HN -0.011 nan 8.230 nan 0.000 0.516 203 V N 2.961 122.875 119.914 0.001 0.000 2.521 203 V HA 0.271 4.392 4.120 0.002 0.000 0.286 203 V C 0.124 176.233 176.094 0.024 0.000 1.034 203 V CA 0.180 62.488 62.300 0.014 0.000 1.045 203 V CB 0.743 32.586 31.823 0.032 0.000 0.974 203 V HN 0.789 nan 8.190 nan 0.000 0.480 204 L N 7.056 128.299 121.223 0.034 0.000 2.313 204 L HA 0.677 5.018 4.340 0.002 0.000 0.283 204 L C -0.402 176.501 176.870 0.056 0.000 1.013 204 L CA -0.031 54.834 54.840 0.041 0.000 0.816 204 L CB 1.403 43.486 42.059 0.041 0.000 1.236 204 L HN 0.652 nan 8.230 nan 0.000 0.419 205 M N 6.041 125.680 119.600 0.065 0.000 2.067 205 M HA 0.381 4.863 4.480 0.002 0.000 0.286 205 M C -1.189 175.166 176.300 0.092 0.000 0.922 205 M CA -0.662 54.690 55.300 0.087 0.000 0.937 205 M CB 1.935 34.601 32.600 0.110 0.000 1.550 205 M HN 0.226 nan 8.290 nan 0.000 0.433 206 V N 4.531 124.495 119.914 0.082 0.000 2.385 206 V HA 0.310 4.431 4.120 0.002 0.000 0.269 206 V C -0.411 175.739 176.094 0.094 0.000 1.043 206 V CA -0.542 61.807 62.300 0.081 0.000 0.906 206 V CB 1.228 33.088 31.823 0.062 0.000 0.995 206 V HN 0.596 nan 8.190 nan 0.000 0.467 207 L N 7.418 128.710 121.223 0.114 0.000 2.307 207 L HA 0.661 5.003 4.340 0.002 0.000 0.284 207 L C -0.635 176.287 176.870 0.087 0.000 1.023 207 L CA 0.009 54.921 54.840 0.121 0.000 0.810 207 L CB 1.392 43.559 42.059 0.180 0.000 1.231 207 L HN 0.515 nan 8.230 nan 0.000 0.423 208 L N 6.027 127.294 121.223 0.073 0.000 2.356 208 L HA 0.587 4.929 4.340 0.002 0.000 0.277 208 L C -0.943 175.962 176.870 0.059 0.000 0.996 208 L CA -0.617 54.255 54.840 0.054 0.000 0.822 208 L CB 1.937 44.027 42.059 0.053 0.000 1.256 208 L HN 0.390 nan 8.230 nan 0.000 0.413 209 I N 2.434 123.018 120.570 0.024 0.000 2.465 209 I HA 0.273 4.445 4.170 0.002 0.000 0.291 209 I C 0.263 176.353 176.117 -0.046 0.000 1.014 209 I CA -0.166 61.136 61.300 0.004 0.000 1.093 209 I CB 1.658 39.604 38.000 -0.090 0.000 1.267 209 I HN 0.738 nan 8.210 nan 0.000 0.431 210 D N 2.839 123.234 120.400 -0.009 0.000 2.945 210 D HA -0.199 4.442 4.640 0.002 0.000 0.225 210 D C 0.501 176.890 176.300 0.148 0.000 1.158 210 D CA 1.025 55.059 54.000 0.057 0.000 0.805 210 D CB -0.206 40.518 40.800 -0.126 0.000 1.098 210 D HN 0.696 nan 8.370 nan 0.000 0.426 211 E N 0.297 120.585 120.200 0.147 0.000 2.392 211 E HA 0.229 4.580 4.350 0.002 0.000 0.259 211 E C 0.275 177.021 176.600 0.243 0.000 1.108 211 E CA -0.140 56.340 56.400 0.133 0.000 0.916 211 E CB 0.694 30.447 29.700 0.087 0.000 0.989 211 E HN 0.103 nan 8.360 nan 0.000 0.432 212 R N 4.054 124.679 120.500 0.207 0.000 2.441 212 R HA 0.143 4.485 4.340 0.002 0.000 0.284 212 R C -1.722 174.681 176.300 0.172 0.000 1.070 212 R CA -1.436 54.839 56.100 0.292 0.000 1.047 212 R CB 0.273 30.674 30.300 0.168 0.000 1.016 212 R HN 0.500 nan 8.270 nan 0.000 0.477 213 P HA -0.251 nan 4.420 nan 0.000 0.216 213 P C 0.917 178.247 177.300 0.050 0.000 1.150 213 P CA 1.306 64.441 63.100 0.059 0.000 0.843 213 P CB 0.173 31.887 31.700 0.024 0.000 0.787 214 E N 0.091 120.328 120.200 0.062 0.000 2.274 214 E HA -0.181 4.171 4.350 0.002 0.000 0.194 214 E C 1.558 178.179 176.600 0.035 0.000 0.996 214 E CA 1.166 57.590 56.400 0.041 0.000 0.840 214 E CB -0.550 29.174 29.700 0.039 0.000 0.772 214 E HN 0.185 nan 8.360 nan 0.000 0.491 215 E N 0.648 120.875 120.200 0.045 0.000 2.385 215 E HA 0.029 4.381 4.350 0.002 0.000 0.194 215 E C 1.890 178.510 176.600 0.034 0.000 1.013 215 E CA 0.269 56.691 56.400 0.036 0.000 0.866 215 E CB 0.237 29.959 29.700 0.037 0.000 0.832 215 E HN 0.103 nan 8.360 nan 0.000 0.500 216 V N 0.373 120.310 119.914 0.038 0.000 2.323 216 V HA -0.224 3.897 4.120 0.002 0.000 0.244 216 V C 2.399 178.504 176.094 0.019 0.000 1.041 216 V CA 2.144 64.462 62.300 0.029 0.000 1.025 216 V CB -0.931 30.908 31.823 0.027 0.000 0.656 216 V HN 0.500 nan 8.190 nan 0.000 0.451 217 T N -1.402 113.161 114.554 0.015 0.000 2.833 217 T HA -0.253 4.098 4.350 0.002 0.000 0.269 217 T C 1.719 176.425 174.700 0.011 0.000 1.054 217 T CA 1.717 63.822 62.100 0.009 0.000 1.135 217 T CB -0.327 68.545 68.868 0.007 0.000 0.869 217 T HN 0.580 nan 8.240 nan 0.000 0.466 218 E N 0.399 120.608 120.200 0.014 0.000 2.077 218 E HA -0.135 4.216 4.350 0.002 0.000 0.193 218 E C 2.135 178.744 176.600 0.015 0.000 0.989 218 E CA 1.056 57.464 56.400 0.014 0.000 0.800 218 E CB -0.247 29.462 29.700 0.014 0.000 0.746 218 E HN 0.408 nan 8.360 nan 0.000 0.452 219 M N 0.645 120.256 119.600 0.018 0.000 2.229 219 M HA -0.135 4.347 4.480 0.002 0.000 0.264 219 M C 1.825 178.136 176.300 0.019 0.000 1.063 219 M CA 1.649 56.962 55.300 0.021 0.000 1.114 219 M CB 0.114 32.730 32.600 0.026 0.000 1.387 219 M HN 0.073 nan 8.290 nan 0.000 0.420 220 Q N -1.042 118.767 119.800 0.014 0.000 2.297 220 Q HA -0.071 4.270 4.340 0.002 0.000 0.204 220 Q C 1.847 177.852 176.000 0.009 0.000 0.962 220 Q CA 0.938 56.747 55.803 0.009 0.000 0.879 220 Q CB 0.035 28.774 28.738 0.002 0.000 0.947 220 Q HN 0.514 nan 8.270 nan 0.000 0.462 221 R N -0.550 119.956 120.500 0.010 0.000 2.254 221 R HA 0.130 4.472 4.340 0.002 0.000 0.195 221 R C 1.718 178.025 176.300 0.011 0.000 0.957 221 R CA 0.370 56.475 56.100 0.009 0.000 1.024 221 R CB 0.411 30.715 30.300 0.007 0.000 0.952 221 R HN 0.223 nan 8.270 nan 0.000 0.484 222 L N 0.031 121.262 121.223 0.014 0.000 2.349 222 L HA 0.158 4.499 4.340 0.002 0.000 0.200 222 L C 0.600 177.484 176.870 0.022 0.000 1.064 222 L CA 0.106 54.956 54.840 0.016 0.000 0.821 222 L CB 0.236 42.304 42.059 0.016 0.000 1.027 222 L HN -0.169 nan 8.230 nan 0.000 0.476 223 V N 2.651 122.580 119.914 0.026 0.000 2.479 223 V HA 0.004 4.125 4.120 0.002 0.000 0.281 223 V C 0.356 176.469 176.094 0.032 0.000 1.031 223 V CA -0.080 62.239 62.300 0.032 0.000 1.038 223 V CB 0.523 32.367 31.823 0.035 0.000 0.981 223 V HN 0.189 nan 8.190 nan 0.000 0.478 224 K N 5.411 125.834 120.400 0.038 0.000 2.333 224 K HA 0.479 4.801 4.320 0.002 0.000 0.241 224 K C 0.495 177.116 176.600 0.036 0.000 1.193 224 K CA 0.145 56.453 56.287 0.036 0.000 1.142 224 K CB 0.886 33.413 32.500 0.044 0.000 1.731 224 K HN 0.908 nan 8.250 nan 0.000 0.344 225 G N 0.689 109.509 108.800 0.033 0.000 2.929 225 G HA2 0.069 4.031 3.960 0.002 0.000 0.123 225 G HA3 0.069 4.031 3.960 0.002 0.000 0.123 225 G C -1.371 173.551 174.900 0.037 0.000 1.212 225 G CA -0.354 44.767 45.100 0.036 0.000 1.238 225 G HN 0.243 nan 8.290 nan 0.000 0.617 226 E N 0.537 120.766 120.200 0.048 0.000 2.267 226 E HA 0.518 4.869 4.350 0.002 0.000 0.248 226 E C -1.226 175.404 176.600 0.050 0.000 0.899 226 E CA -0.361 56.069 56.400 0.051 0.000 0.764 226 E CB 1.667 31.415 29.700 0.080 0.000 1.227 226 E HN 0.164 nan 8.360 nan 0.000 0.421 227 V N 4.935 124.866 119.914 0.029 0.000 2.385 227 V HA 0.248 4.370 4.120 0.002 0.000 0.269 227 V C -0.026 176.076 176.094 0.012 0.000 1.043 227 V CA -0.506 61.812 62.300 0.029 0.000 0.906 227 V CB 1.214 33.049 31.823 0.021 0.000 0.995 227 V HN 0.406 nan 8.190 nan 0.000 0.467 228 V N 4.244 124.183 119.914 0.041 0.000 2.495 228 V HA 0.944 5.065 4.120 0.002 0.000 0.298 228 V C 0.189 176.315 176.094 0.055 0.000 1.031 228 V CA -0.349 61.972 62.300 0.036 0.000 0.871 228 V CB 1.590 33.480 31.823 0.112 0.000 0.988 228 V HN 1.011 nan 8.190 nan 0.000 0.432 229 A N 3.153 125.994 122.820 0.035 0.000 2.587 229 A HA 0.910 5.232 4.320 0.002 0.000 0.293 229 A C -0.714 176.895 177.584 0.043 0.000 1.087 229 A CA -0.600 51.466 52.037 0.048 0.000 0.692 229 A CB 2.167 21.190 19.000 0.039 0.000 1.291 229 A HN 0.691 nan 8.150 nan 0.000 0.407 230 S N 1.167 116.913 115.700 0.077 0.000 2.707 230 S HA 0.578 5.049 4.470 0.002 0.000 0.303 230 S C 0.033 174.711 174.600 0.130 0.000 1.132 230 S CA -0.247 57.990 58.200 0.062 0.000 1.046 230 S CB 1.322 64.572 63.200 0.084 0.000 1.004 230 S HN 1.156 nan 8.310 nan 0.000 0.483 231 T N 0.300 114.877 114.554 0.038 0.000 2.856 231 T HA 0.257 4.608 4.350 0.002 0.000 0.306 231 T C 1.209 175.973 174.700 0.106 0.000 1.062 231 T CA -0.586 61.542 62.100 0.046 0.000 1.083 231 T CB -0.072 68.731 68.868 -0.108 0.000 0.984 231 T HN 0.555 nan 8.240 nan 0.000 0.542 232 F N 0.374 120.384 119.950 0.100 0.000 2.451 232 F HA 0.083 4.612 4.527 0.002 0.000 0.299 232 F C 1.336 177.186 175.800 0.084 0.000 1.101 232 F CA 0.449 58.515 58.000 0.110 0.000 1.436 232 F CB -1.065 37.960 39.000 0.042 0.000 1.074 232 F HN 0.603 nan 8.300 nan 0.000 0.553 233 D N -0.717 119.295 120.400 -0.646 0.000 2.336 233 D HA 0.032 4.673 4.640 0.002 0.000 0.229 233 D C -0.019 176.150 176.300 -0.218 0.000 1.061 233 D CA -0.037 53.690 54.000 -0.455 0.000 0.875 233 D CB -0.334 40.114 40.800 -0.586 0.000 0.904 233 D HN 0.483 nan 8.370 nan 0.000 0.525 234 E N 1.017 121.115 120.200 -0.171 0.000 2.212 234 E HA 0.313 4.665 4.350 0.002 0.000 0.270 234 E C -2.256 174.226 176.600 -0.197 0.000 0.956 234 E CA -2.452 53.820 56.400 -0.213 0.000 0.825 234 E CB 1.472 30.982 29.700 -0.317 0.000 1.167 234 E HN 0.102 nan 8.360 nan 0.000 0.400 235 P HA -0.014 nan 4.420 nan 0.000 0.273 235 P C -0.143 177.104 177.300 -0.088 0.000 1.250 235 P CA 0.054 63.101 63.100 -0.088 0.000 0.793 235 P CB 0.783 32.436 31.700 -0.077 0.000 1.011 236 A N 1.396 124.245 122.820 0.049 0.000 1.930 236 A HA -0.160 4.162 4.320 0.002 0.000 0.217 236 A C 2.296 179.875 177.584 -0.008 0.000 1.175 236 A CA 2.129 54.239 52.037 0.121 0.000 0.627 236 A CB -1.694 17.345 19.000 0.066 0.000 0.815 236 A HN 0.675 nan 8.150 nan 0.000 0.443 237 S N 0.009 115.676 115.700 -0.054 0.000 2.382 237 S HA -0.230 4.242 4.470 0.002 0.000 0.228 237 S C 1.987 176.524 174.600 -0.105 0.000 1.027 237 S CA 1.471 59.624 58.200 -0.079 0.000 0.991 237 S CB -0.379 62.788 63.200 -0.055 0.000 0.823 237 S HN 0.546 nan 8.310 nan 0.000 0.469 238 R N 1.109 121.520 120.500 -0.148 0.000 2.075 238 R HA -0.064 4.278 4.340 0.002 0.000 0.232 238 R C 2.339 178.527 176.300 -0.187 0.000 1.126 238 R CA 1.840 57.828 56.100 -0.187 0.000 0.963 238 R CB -0.831 29.310 30.300 -0.264 0.000 0.858 238 R HN 0.587 nan 8.270 nan 0.000 0.435 239 H N -0.571 118.444 119.070 -0.093 0.000 2.319 239 H HA -0.084 4.473 4.556 0.002 0.000 0.299 239 H C 2.088 177.306 175.328 -0.183 0.000 1.092 239 H CA 1.918 57.897 56.048 -0.115 0.000 1.302 239 H CB -0.391 29.299 29.762 -0.121 0.000 1.373 239 H HN 0.088 nan 8.280 nan 0.000 0.497 240 V N 1.312 121.131 119.914 -0.159 0.000 2.343 240 V HA -0.206 3.915 4.120 0.002 0.000 0.247 240 V C 2.668 178.663 176.094 -0.164 0.000 1.051 240 V CA 1.678 63.743 62.300 -0.391 0.000 1.036 240 V CB -0.443 31.052 31.823 -0.546 0.000 0.654 240 V HN 0.401 nan 8.190 nan 0.000 0.451 241 Q N -0.363 119.383 119.800 -0.090 0.000 2.167 241 Q HA -0.146 4.196 4.340 0.002 0.000 0.202 241 Q C 2.226 178.236 176.000 0.016 0.000 0.970 241 Q CA 1.564 57.350 55.803 -0.028 0.000 0.855 241 Q CB 0.015 28.735 28.738 -0.030 0.000 0.911 241 Q HN 0.530 nan 8.270 nan 0.000 0.438 242 V N 0.650 120.581 119.914 0.029 0.000 2.346 242 V HA -0.175 3.946 4.120 0.002 0.000 0.244 242 V C 2.365 178.533 176.094 0.124 0.000 1.037 242 V CA 1.672 64.034 62.300 0.104 0.000 1.029 242 V CB -0.784 31.098 31.823 0.099 0.000 0.663 242 V HN 0.418 nan 8.190 nan 0.000 0.454 243 A N -0.783 122.085 122.820 0.079 0.000 1.969 243 A HA -0.213 4.108 4.320 0.002 0.000 0.218 243 A C 2.133 179.883 177.584 0.275 0.000 1.169 243 A CA 1.766 53.874 52.037 0.118 0.000 0.635 243 A CB -0.413 18.498 19.000 -0.149 0.000 0.810 243 A HN 0.589 nan 8.150 nan 0.000 0.445 244 E N -1.584 118.734 120.200 0.198 0.000 2.274 244 E HA -0.091 4.261 4.350 0.002 0.000 0.194 244 E C 1.756 178.430 176.600 0.122 0.000 0.996 244 E CA 0.906 57.440 56.400 0.223 0.000 0.840 244 E CB -0.054 29.754 29.700 0.181 0.000 0.772 244 E HN 0.539 nan 8.360 nan 0.000 0.491 245 M N -0.718 118.908 119.600 0.044 0.000 2.287 245 M HA -0.040 4.442 4.480 0.002 0.000 0.266 245 M C 1.711 177.942 176.300 -0.115 0.000 1.079 245 M CA 0.961 56.185 55.300 -0.126 0.000 1.146 245 M CB 0.295 32.709 32.600 -0.309 0.000 1.374 245 M HN -0.010 nan 8.290 nan 0.000 0.435 246 V N -0.283 119.670 119.914 0.066 0.000 2.379 246 V HA -0.196 3.926 4.120 0.002 0.000 0.245 246 V C 2.247 178.413 176.094 0.119 0.000 1.044 246 V CA 1.565 63.951 62.300 0.144 0.000 1.036 246 V CB -0.686 31.297 31.823 0.267 0.000 0.664 246 V HN 0.474 nan 8.190 nan 0.000 0.453 247 I N 0.019 120.697 120.570 0.181 0.000 2.202 247 I HA -0.159 4.013 4.170 0.002 0.000 0.242 247 I C 2.453 178.565 176.117 -0.008 0.000 1.091 247 I CA 1.650 62.968 61.300 0.031 0.000 1.368 247 I CB -0.330 37.692 38.000 0.037 0.000 1.058 247 I HN 0.235 nan 8.210 nan 0.000 0.410 248 E N 0.458 120.679 120.200 0.036 0.000 2.204 248 E HA -0.261 4.091 4.350 0.002 0.000 0.194 248 E C 2.091 178.685 176.600 -0.010 0.000 0.989 248 E CA 0.826 57.238 56.400 0.020 0.000 0.824 248 E CB -0.288 29.439 29.700 0.045 0.000 0.756 248 E HN 0.540 nan 8.360 nan 0.000 0.477 249 K N 0.734 121.119 120.400 -0.024 0.000 2.031 249 K HA -0.046 4.275 4.320 0.002 0.000 0.205 249 K C 2.105 178.710 176.600 0.008 0.000 1.049 249 K CA 1.077 57.353 56.287 -0.018 0.000 0.939 249 K CB -0.044 32.439 32.500 -0.027 0.000 0.717 249 K HN 0.026 nan 8.250 nan 0.000 0.438 250 A N 1.594 124.413 122.820 -0.000 0.000 1.940 250 A HA -0.189 4.133 4.320 0.002 0.000 0.219 250 A C 1.899 179.456 177.584 -0.045 0.000 1.176 250 A CA 1.754 53.782 52.037 -0.015 0.000 0.631 250 A CB -0.344 18.629 19.000 -0.045 0.000 0.814 250 A HN 0.349 nan 8.150 nan 0.000 0.446 251 K N -0.840 119.515 120.400 -0.076 0.000 2.097 251 K HA -0.087 4.234 4.320 0.002 0.000 0.205 251 K C 2.157 178.724 176.600 -0.056 0.000 1.050 251 K CA 1.161 57.379 56.287 -0.116 0.000 0.938 251 K CB -0.102 32.288 32.500 -0.184 0.000 0.718 251 K HN 0.201 nan 8.250 nan 0.000 0.442 252 R N 0.776 121.272 120.500 -0.006 0.000 2.115 252 R HA -0.011 4.331 4.340 0.002 0.000 0.230 252 R C 2.193 178.558 176.300 0.107 0.000 1.111 252 R CA 1.059 57.184 56.100 0.041 0.000 0.976 252 R CB -0.707 29.622 30.300 0.048 0.000 0.870 252 R HN 0.251 nan 8.270 nan 0.000 0.445 253 L N -0.069 121.213 121.223 0.099 0.000 2.131 253 L HA -0.048 4.294 4.340 0.002 0.000 0.206 253 L C 2.268 179.205 176.870 0.112 0.000 1.087 253 L CA 0.553 55.485 54.840 0.152 0.000 0.767 253 L CB -0.367 41.773 42.059 0.134 0.000 0.917 253 L HN -0.117 nan 8.230 nan 0.000 0.441 254 V N -0.061 119.870 119.914 0.029 0.000 2.594 254 V HA -0.252 3.870 4.120 0.002 0.000 0.253 254 V C 2.197 178.276 176.094 -0.024 0.000 1.069 254 V CA 1.544 63.835 62.300 -0.016 0.000 1.082 254 V CB -0.493 31.285 31.823 -0.076 0.000 0.680 254 V HN 0.453 nan 8.190 nan 0.000 0.469 255 E N -0.963 119.216 120.200 -0.036 0.000 2.333 255 E HA -0.166 4.186 4.350 0.002 0.000 0.198 255 E C 1.275 177.771 176.600 -0.173 0.000 1.007 255 E CA 0.675 57.013 56.400 -0.104 0.000 0.845 255 E CB -0.076 29.547 29.700 -0.130 0.000 0.766 255 E HN 0.670 nan 8.360 nan 0.000 0.507 256 H N 0.311 119.389 119.070 0.015 0.000 2.550 256 H HA 0.184 4.742 4.556 0.002 0.000 0.304 256 H C -0.152 175.186 175.328 0.018 0.000 1.086 256 H CA 0.086 56.151 56.048 0.029 0.000 1.089 256 H CB 0.073 29.871 29.762 0.060 0.000 1.528 256 H HN 0.019 nan 8.280 nan 0.000 0.539 257 K N 0.723 121.160 120.400 0.063 0.000 3.035 257 K HA -0.209 4.112 4.320 0.002 0.000 0.262 257 K C -0.215 176.407 176.600 0.036 0.000 1.024 257 K CA 0.666 56.972 56.287 0.033 0.000 0.748 257 K CB -0.684 31.834 32.500 0.031 0.000 1.247 257 K HN 0.340 nan 8.250 nan 0.000 0.482 258 K N 0.919 121.346 120.400 0.046 0.000 2.164 258 K HA 0.218 4.540 4.320 0.002 0.000 0.258 258 K C -0.587 176.013 176.600 -0.000 0.000 0.951 258 K CA -0.944 55.361 56.287 0.031 0.000 0.844 258 K CB 1.176 33.711 32.500 0.058 0.000 1.099 258 K HN 0.012 nan 8.250 nan 0.000 0.435 259 D N 2.112 122.505 120.400 -0.012 0.000 2.277 259 D HA 0.188 4.830 4.640 0.002 0.000 0.249 259 D C -0.655 175.631 176.300 -0.024 0.000 1.134 259 D CA -0.182 53.800 54.000 -0.031 0.000 0.863 259 D CB 1.592 42.372 40.800 -0.034 0.000 1.143 259 D HN 0.011 nan 8.370 nan 0.000 0.458 260 V N 3.776 123.668 119.914 -0.036 0.000 2.487 260 V HA 0.388 4.510 4.120 0.002 0.000 0.298 260 V C 0.252 176.325 176.094 -0.035 0.000 1.028 260 V CA -0.787 61.499 62.300 -0.022 0.000 0.860 260 V CB 1.677 33.491 31.823 -0.015 0.000 0.991 260 V HN 0.354 nan 8.190 nan 0.000 0.427 261 I N 5.803 126.363 120.570 -0.017 0.000 2.339 261 I HA 0.488 4.660 4.170 0.002 0.000 0.290 261 I C -0.471 175.655 176.117 0.015 0.000 0.994 261 I CA -0.289 61.003 61.300 -0.014 0.000 1.191 261 I CB 1.472 39.461 38.000 -0.017 0.000 1.343 261 I HN 0.413 nan 8.210 nan 0.000 0.458 262 I N 7.168 127.749 120.570 0.019 0.000 2.339 262 I HA 0.313 4.484 4.170 0.002 0.000 0.290 262 I C -0.417 175.755 176.117 0.092 0.000 0.994 262 I CA -0.495 60.843 61.300 0.064 0.000 1.191 262 I CB 1.406 39.442 38.000 0.061 0.000 1.343 262 I HN 0.382 nan 8.210 nan 0.000 0.458 263 L N 7.539 128.822 121.223 0.100 0.000 2.297 263 L HA 0.362 4.703 4.340 0.002 0.000 0.277 263 L C -0.550 176.391 176.870 0.118 0.000 1.040 263 L CA -0.572 54.328 54.840 0.099 0.000 0.867 263 L CB 1.054 43.156 42.059 0.072 0.000 1.244 263 L HN 0.441 nan 8.230 nan 0.000 0.433 264 L N 2.934 124.247 121.223 0.150 0.000 2.276 264 L HA 0.401 4.743 4.340 0.002 0.000 0.286 264 L C -0.218 176.693 176.870 0.068 0.000 1.061 264 L CA 0.111 55.037 54.840 0.143 0.000 0.807 264 L CB 1.122 43.322 42.059 0.236 0.000 1.177 264 L HN 0.300 nan 8.230 nan 0.000 0.429 265 D N 3.558 123.980 120.400 0.037 0.000 2.280 265 D HA 0.365 5.007 4.640 0.002 0.000 0.243 265 D C -0.472 175.804 176.300 -0.040 0.000 1.129 265 D CA 0.788 54.788 54.000 -0.000 0.000 0.848 265 D CB 0.673 41.476 40.800 0.006 0.000 1.107 265 D HN 0.791 nan 8.370 nan 0.000 0.471 266 S N 2.527 118.185 115.700 -0.071 0.000 3.388 266 S HA -0.267 4.205 4.470 0.002 0.000 0.569 266 S C 0.775 175.275 174.600 -0.167 0.000 0.676 266 S CA 0.224 58.352 58.200 -0.121 0.000 1.373 266 S CB -1.718 61.414 63.200 -0.113 0.000 1.106 266 S HN 0.542 nan 8.310 nan 0.000 0.833 267 I N 3.410 123.831 120.570 -0.248 0.000 2.617 267 I HA -0.049 4.122 4.170 0.002 0.000 0.256 267 I C 2.375 178.261 176.117 -0.385 0.000 1.167 267 I CA 2.107 63.184 61.300 -0.372 0.000 1.469 267 I CB -0.408 37.205 38.000 -0.646 0.000 1.098 267 I HN 1.038 nan 8.210 nan 0.000 0.436 268 T N -1.510 112.858 114.554 -0.311 0.000 2.708 268 T HA -0.144 4.207 4.350 0.002 0.000 0.266 268 T C 2.125 176.731 174.700 -0.157 0.000 1.037 268 T CA 0.791 62.758 62.100 -0.221 0.000 1.146 268 T CB -0.437 68.339 68.868 -0.154 0.000 0.865 268 T HN 0.176 nan 8.240 nan 0.000 0.435 269 R N 0.812 121.216 120.500 -0.160 0.000 2.148 269 R HA 0.192 4.534 4.340 0.002 0.000 0.227 269 R C 2.349 178.537 176.300 -0.187 0.000 1.103 269 R CA 0.533 56.532 56.100 -0.168 0.000 0.983 269 R CB -1.313 28.879 30.300 -0.180 0.000 0.874 269 R HN 0.397 nan 8.270 nan 0.000 0.451 270 L N 0.536 121.659 121.223 -0.166 0.000 2.109 270 L HA 0.055 4.397 4.340 0.002 0.000 0.207 270 L C 2.064 178.962 176.870 0.047 0.000 1.086 270 L CA 1.750 56.523 54.840 -0.112 0.000 0.760 270 L CB -0.675 41.280 42.059 -0.173 0.000 0.910 270 L HN 0.111 nan 8.230 nan 0.000 0.437 271 A N -0.566 122.249 122.820 -0.007 0.000 1.930 271 A HA -0.142 4.179 4.320 0.002 0.000 0.217 271 A C 2.374 180.015 177.584 0.094 0.000 1.175 271 A CA 1.268 53.353 52.037 0.079 0.000 0.627 271 A CB -0.453 18.540 19.000 -0.012 0.000 0.815 271 A HN 0.456 nan 8.150 nan 0.000 0.443 272 R N -0.482 120.026 120.500 0.013 0.000 2.115 272 R HA -0.027 4.314 4.340 0.002 0.000 0.230 272 R C 2.416 178.723 176.300 0.012 0.000 1.111 272 R CA 1.037 57.142 56.100 0.008 0.000 0.976 272 R CB -0.410 29.870 30.300 -0.033 0.000 0.870 272 R HN 0.514 nan 8.270 nan 0.000 0.445 273 A N 0.493 123.298 122.820 -0.025 0.000 1.873 273 A HA -0.169 4.152 4.320 0.002 0.000 0.215 273 A C 1.774 179.334 177.584 -0.039 0.000 1.186 273 A CA 1.095 53.102 52.037 -0.050 0.000 0.616 273 A CB -0.633 18.293 19.000 -0.122 0.000 0.823 273 A HN 0.261 nan 8.150 nan 0.000 0.442 274 Y N 0.364 120.671 120.300 0.012 0.000 2.242 274 Y HA -0.192 4.360 4.550 0.003 0.000 0.291 274 Y C 2.451 178.374 175.900 0.039 0.000 1.137 274 Y CA 1.459 59.580 58.100 0.035 0.000 1.181 274 Y CB -0.430 38.061 38.460 0.051 0.000 0.989 274 Y HN 0.499 nan 8.280 nan 0.000 0.527 275 N N -0.248 118.564 118.700 0.187 0.000 2.061 275 N HA -0.216 4.526 4.740 0.002 0.000 0.193 275 N C 1.697 177.258 175.510 0.084 0.000 1.030 275 N CA 2.256 55.379 53.050 0.120 0.000 0.856 275 N CB -0.067 38.472 38.487 0.087 0.000 1.023 275 N HN 0.465 nan 8.380 nan 0.000 0.424 276 T N -1.969 112.623 114.554 0.063 0.000 2.942 276 T HA 0.040 4.392 4.350 0.002 0.000 0.265 276 T C 2.108 176.833 174.700 0.041 0.000 1.062 276 T CA 0.640 62.767 62.100 0.044 0.000 1.139 276 T CB -0.395 68.493 68.868 0.033 0.000 0.883 276 T HN -0.020 nan 8.240 nan 0.000 0.468 277 V N 1.403 121.342 119.914 0.042 0.000 2.453 277 V HA 0.033 4.155 4.120 0.002 0.000 0.247 277 V C 1.563 177.691 176.094 0.056 0.000 1.048 277 V CA 0.487 62.807 62.300 0.032 0.000 1.049 277 V CB -0.432 31.388 31.823 -0.004 0.000 0.672 277 V HN 0.380 nan 8.190 nan 0.000 0.457 278 V N 3.666 123.634 119.914 0.089 0.000 2.557 278 V HA 0.059 4.180 4.120 0.002 0.000 0.301 278 V C -1.509 174.617 176.094 0.053 0.000 1.026 278 V CA -1.042 61.308 62.300 0.084 0.000 1.137 278 V CB 0.287 32.173 31.823 0.104 0.000 0.917 278 V HN 0.429 nan 8.190 nan 0.000 0.484 279 P HA 0.235 nan 4.420 nan 0.000 0.269 279 P C -0.180 177.136 177.300 0.026 0.000 1.209 279 P CA -0.177 62.940 63.100 0.028 0.000 0.776 279 P CB 0.762 32.474 31.700 0.021 0.000 0.876 285 L N 3.441 124.677 121.223 0.022 0.000 2.455 285 L HA 0.901 5.243 4.340 0.002 0.000 0.264 285 L C -0.039 176.845 176.870 0.024 0.000 0.968 285 L CA -0.406 54.449 54.840 0.024 0.000 0.827 285 L CB 3.001 45.074 42.059 0.023 0.000 1.317 285 L HN 0.783 nan 8.230 nan 0.000 0.407 286 T N -1.704 112.866 114.554 0.027 0.000 3.150 286 T HA 0.516 4.867 4.350 0.002 0.000 0.383 286 T C 0.575 175.293 174.700 0.029 0.000 1.313 286 T CA -0.128 61.989 62.100 0.027 0.000 1.235 286 T CB 0.996 69.882 68.868 0.029 0.000 1.088 286 T HN 1.040 nan 8.240 nan 0.000 0.556 287 G N 1.153 109.968 108.800 0.025 0.000 2.333 287 G HA2 0.215 4.176 3.960 0.002 0.000 0.296 287 G HA3 0.215 4.176 3.960 0.002 0.000 0.296 287 G C 1.083 175.998 174.900 0.025 0.000 1.059 287 G CA 0.245 45.359 45.100 0.024 0.000 1.050 287 G HN 2.303 nan 8.290 nan 0.000 0.508 288 G N -3.246 105.569 108.800 0.025 0.000 2.157 288 G HA2 0.046 4.008 3.960 0.002 0.000 0.248 288 G HA3 0.046 4.008 3.960 0.002 0.000 0.248 288 G C 0.276 175.195 174.900 0.031 0.000 0.979 288 G CA 0.474 45.589 45.100 0.025 0.000 0.650 288 G HN 1.761 nan 8.290 nan 0.000 0.529 289 V N 0.830 120.766 119.914 0.037 0.000 2.656 289 V HA 0.529 4.650 4.120 0.002 0.000 0.307 289 V C 0.008 176.130 176.094 0.046 0.000 1.051 289 V CA -1.207 61.121 62.300 0.047 0.000 0.893 289 V CB 1.957 33.815 31.823 0.057 0.000 0.999 289 V HN 0.289 nan 8.190 nan 0.000 0.426 290 D N 2.209 122.639 120.400 0.051 0.000 2.382 290 D HA 0.270 4.911 4.640 0.002 0.000 0.240 290 D C 1.036 177.367 176.300 0.050 0.000 1.146 290 D CA 0.590 54.618 54.000 0.047 0.000 0.897 290 D CB 2.196 43.025 40.800 0.049 0.000 1.197 290 D HN 0.629 nan 8.370 nan 0.000 0.432 291 A N 3.761 126.606 122.820 0.042 0.000 1.902 291 A HA -0.203 4.118 4.320 0.002 0.000 0.217 291 A C 1.526 179.140 177.584 0.051 0.000 1.181 291 A CA 1.428 53.490 52.037 0.041 0.000 0.623 291 A CB -0.372 18.646 19.000 0.031 0.000 0.818 291 A HN 0.751 nan 8.150 nan 0.000 0.443 292 N N -0.052 118.679 118.700 0.051 0.000 2.322 292 N HA 0.273 5.015 4.740 0.002 0.000 0.194 292 N C 1.149 176.708 175.510 0.081 0.000 1.126 292 N CA 0.922 54.009 53.050 0.061 0.000 0.845 292 N CB -0.037 38.468 38.487 0.030 0.000 0.976 292 N HN 0.313 nan 8.380 nan 0.000 0.475 293 A N 1.064 123.935 122.820 0.085 0.000 1.898 293 A HA 0.153 4.475 4.320 0.002 0.000 0.214 293 A C 2.156 179.813 177.584 0.120 0.000 1.183 293 A CA 0.368 52.468 52.037 0.104 0.000 0.622 293 A CB -0.557 18.503 19.000 0.101 0.000 0.824 293 A HN 0.247 nan 8.150 nan 0.000 0.444 294 L N -0.237 121.055 121.223 0.114 0.000 2.549 294 L HA -0.149 4.193 4.340 0.002 0.000 0.229 294 L C 2.419 179.338 176.870 0.083 0.000 1.158 294 L CA 0.634 55.547 54.840 0.122 0.000 0.842 294 L CB -0.557 41.577 42.059 0.125 0.000 0.952 294 L HN 0.585 nan 8.230 nan 0.000 0.452 295 H N 1.339 120.400 119.070 -0.014 0.000 2.265 295 H HA -0.182 4.375 4.556 0.003 0.000 0.295 295 H C 2.203 177.490 175.328 -0.069 0.000 1.084 295 H CA 1.942 57.969 56.048 -0.036 0.000 1.261 295 H CB 0.178 29.929 29.762 -0.018 0.000 1.360 295 H HN 0.285 nan 8.280 nan 0.000 0.487 296 R N -0.301 120.266 120.500 0.112 0.000 2.075 296 R HA -0.052 4.290 4.340 0.002 0.000 0.232 296 R C -0.420 175.673 176.300 -0.345 0.000 1.126 296 R CA 1.155 57.177 56.100 -0.131 0.000 0.963 296 R CB -1.248 28.837 30.300 -0.359 0.000 0.858 296 R HN 0.429 nan 8.270 nan 0.000 0.435 297 P HA -0.161 nan 4.420 nan 0.000 0.216 297 P C 0.967 178.493 177.300 0.377 0.000 1.150 297 P CA 1.292 64.382 63.100 -0.016 0.000 0.837 297 P CB -0.031 31.751 31.700 0.137 0.000 0.786 298 K N -0.605 119.923 120.400 0.212 0.000 2.097 298 K HA -0.110 4.212 4.320 0.002 0.000 0.205 298 K C 2.256 178.898 176.600 0.071 0.000 1.050 298 K CA 1.073 57.371 56.287 0.019 0.000 0.938 298 K CB -0.404 31.926 32.500 -0.284 0.000 0.718 298 K HN 0.091 nan 8.250 nan 0.000 0.442 299 R N 0.078 120.583 120.500 0.008 0.000 2.092 299 R HA -0.096 4.245 4.340 0.002 0.000 0.231 299 R C 2.232 178.606 176.300 0.125 0.000 1.119 299 R CA 0.904 57.017 56.100 0.023 0.000 0.970 299 R CB -0.266 30.049 30.300 0.024 0.000 0.864 299 R HN 0.113 nan 8.270 nan 0.000 0.440 300 F N 0.051 120.043 119.950 0.070 0.000 2.075 300 F HA -0.218 4.310 4.527 0.003 0.000 0.297 300 F C 1.793 177.704 175.800 0.185 0.000 1.113 300 F CA 1.547 59.621 58.000 0.124 0.000 1.218 300 F CB -0.419 38.675 39.000 0.156 0.000 0.984 300 F HN 0.019 nan 8.300 nan 0.000 0.472 301 F N 1.142 121.280 119.950 0.314 0.000 2.113 301 F HA 0.073 4.602 4.527 0.002 0.000 0.297 301 F C 2.419 178.239 175.800 0.034 0.000 1.103 301 F CA 1.663 59.795 58.000 0.220 0.000 1.248 301 F CB -1.206 38.073 39.000 0.465 0.000 0.999 301 F HN -0.024 nan 8.300 nan 0.000 0.475 302 G N -0.669 108.135 108.800 0.006 0.000 2.625 302 G HA2 -0.054 3.907 3.960 0.002 0.000 0.214 302 G HA3 -0.054 3.907 3.960 0.002 0.000 0.214 302 G C 1.687 176.482 174.900 -0.175 0.000 1.132 302 G CA 0.588 45.600 45.100 -0.146 0.000 0.782 302 G HN 0.587 nan 8.290 nan 0.000 0.538 303 A N 0.576 123.282 122.820 -0.191 0.000 2.015 303 A HA 0.530 4.851 4.320 0.002 0.000 0.219 303 A C 1.852 179.289 177.584 -0.246 0.000 1.163 303 A CA 0.982 52.885 52.037 -0.224 0.000 0.646 303 A CB -0.403 18.435 19.000 -0.270 0.000 0.806 303 A HN 0.845 nan 8.150 nan 0.000 0.448 304 A N 1.029 123.677 122.820 -0.287 0.000 2.545 304 A HA 0.446 4.767 4.320 0.002 0.000 0.253 304 A C 0.597 178.058 177.584 -0.205 0.000 1.074 304 A CA 0.448 52.325 52.037 -0.266 0.000 0.760 304 A CB -0.326 18.482 19.000 -0.320 0.000 1.005 304 A HN 0.796 nan 8.150 nan 0.000 0.506 305 R N 1.271 121.642 120.500 -0.215 0.000 2.687 305 R HA 0.280 4.621 4.340 0.002 0.000 0.265 305 R C -1.210 174.768 176.300 -0.536 0.000 1.048 305 R CA -0.753 55.183 56.100 -0.273 0.000 0.884 305 R CB 0.645 30.847 30.300 -0.164 0.000 1.258 305 R HN 0.508 nan 8.270 nan 0.000 0.469 306 N N 1.719 119.815 118.700 -1.007 0.000 3.229 306 N HA 0.120 4.862 4.740 0.002 0.000 0.275 306 N C -0.618 174.387 175.510 -0.841 0.000 1.225 306 N CA -0.405 52.214 53.050 -0.720 0.000 1.119 306 N CB 0.768 39.093 38.487 -0.269 0.000 1.392 306 N HN 0.501 nan 8.380 nan 0.000 0.520 307 V N 2.185 121.772 119.914 -0.546 0.000 2.814 307 V HA -0.189 3.933 4.120 0.002 0.000 0.298 307 V C 1.829 177.884 176.094 -0.063 0.000 1.195 307 V CA 0.770 62.933 62.300 -0.229 0.000 1.323 307 V CB -0.131 31.605 31.823 -0.144 0.000 0.842 307 V HN 0.744 nan 8.190 nan 0.000 0.494 308 E N 3.987 124.231 120.200 0.073 0.000 2.070 308 E HA -0.218 4.134 4.350 0.002 0.000 0.197 308 E C 1.389 178.003 176.600 0.023 0.000 1.004 308 E CA 1.533 57.977 56.400 0.075 0.000 0.805 308 E CB 0.112 29.858 29.700 0.077 0.000 0.744 308 E HN 0.908 nan 8.360 nan 0.000 0.451 309 E N 0.608 120.812 120.200 0.006 0.000 2.422 309 E HA 0.211 4.562 4.350 0.002 0.000 0.267 309 E C 0.291 176.883 176.600 -0.014 0.000 1.466 309 E CA 0.411 56.809 56.400 -0.003 0.000 1.767 309 E CB -0.115 29.582 29.700 -0.005 0.000 1.471 309 E HN 0.350 nan 8.360 nan 0.000 0.446 310 G N -0.022 108.769 108.800 -0.016 0.000 2.716 310 G HA2 0.227 4.188 3.960 0.002 0.000 0.686 310 G HA3 0.227 4.188 3.960 0.002 0.000 0.686 310 G C 0.279 175.156 174.900 -0.039 0.000 1.337 310 G CA -0.136 44.952 45.100 -0.020 0.000 0.829 310 G HN 1.161 nan 8.290 nan 0.000 0.599 311 G N -1.055 107.722 108.800 -0.039 0.000 2.755 311 G HA2 0.491 4.452 3.960 0.002 0.000 0.686 311 G HA3 0.491 4.452 3.960 0.002 0.000 0.686 311 G C 0.147 174.986 174.900 -0.102 0.000 1.427 311 G CA 0.728 45.796 45.100 -0.053 0.000 0.873 311 G HN 2.991 nan 8.290 nan 0.000 0.580 312 S N -0.517 115.119 115.700 -0.107 0.000 2.533 312 S HA 0.666 5.137 4.470 0.002 0.000 0.271 312 S C -1.103 173.414 174.600 -0.139 0.000 1.143 312 S CA -0.686 57.420 58.200 -0.157 0.000 0.891 312 S CB 2.104 65.218 63.200 -0.143 0.000 1.105 312 S HN 2.059 nan 8.310 nan 0.000 0.468 313 L N 2.922 124.040 121.223 -0.175 0.000 2.276 313 L HA 0.718 5.060 4.340 0.002 0.000 0.286 313 L C -0.045 176.731 176.870 -0.156 0.000 1.024 313 L CA 0.219 54.965 54.840 -0.157 0.000 0.826 313 L CB 1.299 43.246 42.059 -0.187 0.000 1.211 313 L HN 1.020 nan 8.230 nan 0.000 0.422 314 T N 5.765 120.250 114.554 -0.117 0.000 2.821 314 T HA 0.588 4.939 4.350 0.002 0.000 0.307 314 T C -0.304 174.356 174.700 -0.067 0.000 1.034 314 T CA -0.362 61.679 62.100 -0.098 0.000 0.953 314 T CB -0.161 68.659 68.868 -0.079 0.000 0.968 314 T HN 0.458 nan 8.240 nan 0.000 0.462 315 I N 6.018 126.542 120.570 -0.077 0.000 2.339 315 I HA 0.407 4.579 4.170 0.002 0.000 0.290 315 I C -0.208 175.972 176.117 0.104 0.000 0.994 315 I CA -1.043 60.262 61.300 0.009 0.000 1.191 315 I CB 1.448 39.435 38.000 -0.022 0.000 1.343 315 I HN 0.506 nan 8.210 nan 0.000 0.458 316 I N 6.359 127.012 120.570 0.137 0.000 2.388 316 I HA 0.451 4.623 4.170 0.002 0.000 0.281 316 I C 0.410 176.641 176.117 0.189 0.000 1.046 316 I CA -0.330 61.067 61.300 0.162 0.000 1.187 316 I CB 0.770 38.823 38.000 0.089 0.000 1.351 316 I HN 0.508 nan 8.210 nan 0.000 0.472 317 A N 4.557 127.538 122.820 0.268 0.000 2.305 317 A HA 0.655 4.976 4.320 0.002 0.000 0.322 317 A C 0.298 177.885 177.584 0.005 0.000 1.187 317 A CA -0.382 51.737 52.037 0.137 0.000 0.825 317 A CB 0.694 19.756 19.000 0.103 0.000 1.164 317 A HN 0.568 nan 8.150 nan 0.000 0.498 318 T N 2.044 116.578 114.554 -0.033 0.000 2.814 318 T HA 0.460 4.812 4.350 0.002 0.000 0.297 318 T C 0.359 174.979 174.700 -0.132 0.000 0.956 318 T CA 0.578 62.638 62.100 -0.067 0.000 1.123 318 T CB 0.485 69.322 68.868 -0.052 0.000 0.902 318 T HN 0.955 nan 8.240 nan 0.000 0.528 319 A N 5.242 127.992 122.820 -0.118 0.000 2.280 319 A HA 0.545 4.866 4.320 0.002 0.000 0.320 319 A C 0.107 177.629 177.584 -0.103 0.000 1.366 319 A CA -0.630 51.344 52.037 -0.105 0.000 0.938 319 A CB 0.062 19.078 19.000 0.027 0.000 1.157 319 A HN 0.877 nan 8.150 nan 0.000 0.536 320 L N 3.561 124.711 121.223 -0.121 0.000 2.418 320 L HA 0.331 4.672 4.340 0.002 0.000 0.274 320 L C 0.061 176.829 176.870 -0.170 0.000 1.135 320 L CA 0.322 55.083 54.840 -0.131 0.000 0.870 320 L CB 0.446 42.437 42.059 -0.114 0.000 1.154 320 L HN 0.710 nan 8.230 nan 0.000 0.462 321 I N 3.121 123.554 120.570 -0.227 0.000 3.002 321 I HA 0.282 4.454 4.170 0.002 0.000 0.310 321 I C -0.099 175.908 176.117 -0.184 0.000 1.087 321 I CA -0.304 60.818 61.300 -0.298 0.000 1.017 321 I CB 1.772 39.449 38.000 -0.540 0.000 1.226 321 I HN 0.659 nan 8.210 nan 0.000 0.443 322 D N 3.141 123.449 120.400 -0.153 0.000 2.718 322 D HA -0.144 4.498 4.640 0.002 0.000 0.242 322 D C 0.309 176.561 176.300 -0.080 0.000 1.123 322 D CA 1.052 54.992 54.000 -0.100 0.000 0.690 322 D CB -0.270 40.475 40.800 -0.091 0.000 1.059 322 D HN 0.764 nan 8.370 nan 0.000 0.429 323 T N -0.953 113.557 114.554 -0.074 0.000 3.014 323 T HA 0.352 4.704 4.350 0.002 0.000 0.250 323 T C 1.481 176.152 174.700 -0.048 0.000 1.060 323 T CA 0.746 62.808 62.100 -0.063 0.000 1.040 323 T CB 0.663 69.492 68.868 -0.066 0.000 0.971 323 T HN 0.594 nan 8.240 nan 0.000 0.497 324 G N 1.794 110.569 108.800 -0.042 0.000 2.160 324 G HA2 -0.199 3.762 3.960 0.002 0.000 0.244 324 G HA3 -0.199 3.762 3.960 0.002 0.000 0.244 324 G C 0.118 175.003 174.900 -0.024 0.000 1.022 324 G CA 0.360 45.442 45.100 -0.030 0.000 0.741 324 G HN 0.694 nan 8.290 nan 0.000 0.508 325 S N -1.480 114.205 115.700 -0.024 0.000 2.536 325 S HA 0.688 5.160 4.470 0.002 0.000 0.287 325 S C 1.056 175.653 174.600 -0.006 0.000 1.101 325 S CA -0.003 58.187 58.200 -0.016 0.000 0.950 325 S CB 1.667 64.853 63.200 -0.023 0.000 1.056 325 S HN 0.269 nan 8.310 nan 0.000 0.481 326 K N 3.370 123.772 120.400 0.003 0.000 2.103 326 K HA 0.177 4.498 4.320 0.002 0.000 0.204 326 K C 1.972 178.585 176.600 0.022 0.000 1.052 326 K CA 1.651 57.947 56.287 0.014 0.000 0.945 326 K CB -0.218 32.292 32.500 0.015 0.000 0.722 326 K HN 0.740 nan 8.250 nan 0.000 0.443 327 M N 0.677 120.286 119.600 0.015 0.000 2.067 327 M HA -0.173 4.308 4.480 0.002 0.000 0.260 327 M C 0.704 177.014 176.300 0.017 0.000 1.069 327 M CA 1.606 56.917 55.300 0.019 0.000 1.117 327 M CB -0.290 32.315 32.600 0.009 0.000 1.334 327 M HN 0.066 nan 8.290 nan 0.000 0.407 328 D N -0.098 120.300 120.400 -0.002 0.000 2.348 328 D HA -0.071 4.571 4.640 0.002 0.000 0.248 328 D C 1.115 177.419 176.300 0.007 0.000 1.142 328 D CA 0.885 54.876 54.000 -0.015 0.000 0.904 328 D CB 0.100 40.874 40.800 -0.043 0.000 0.901 328 D HN 0.343 nan 8.370 nan 0.000 0.523 329 E N -1.184 119.041 120.200 0.042 0.000 2.505 329 E HA 0.049 4.401 4.350 0.002 0.000 0.212 329 E C 1.747 178.425 176.600 0.131 0.000 0.825 329 E CA 0.021 56.472 56.400 0.085 0.000 1.333 329 E CB 0.305 30.034 29.700 0.048 0.000 1.319 329 E HN -0.101 nan 8.360 nan 0.000 0.658 330 V N 1.044 121.014 119.914 0.093 0.000 2.453 330 V HA -0.151 3.971 4.120 0.002 0.000 0.247 330 V C 2.106 178.271 176.094 0.119 0.000 1.048 330 V CA 1.493 63.848 62.300 0.092 0.000 1.049 330 V CB -0.335 31.528 31.823 0.067 0.000 0.672 330 V HN 0.268 nan 8.190 nan 0.000 0.457 331 I N -0.776 119.867 120.570 0.122 0.000 2.179 331 I HA -0.300 3.872 4.170 0.002 0.000 0.242 331 I C 2.439 178.686 176.117 0.218 0.000 1.088 331 I CA 2.144 63.539 61.300 0.160 0.000 1.357 331 I CB -0.508 37.520 38.000 0.045 0.000 1.051 331 I HN 0.380 nan 8.210 nan 0.000 0.409 332 Y N 1.594 121.919 120.300 0.042 0.000 2.224 332 Y HA -0.287 4.265 4.550 0.002 0.000 0.289 332 Y C 2.517 178.476 175.900 0.098 0.000 1.146 332 Y CA 1.921 60.048 58.100 0.044 0.000 1.182 332 Y CB -0.258 38.199 38.460 -0.005 0.000 0.983 332 Y HN 0.175 nan 8.280 nan 0.000 0.524 333 E N -0.233 120.000 120.200 0.056 0.000 2.153 333 E HA -0.199 4.153 4.350 0.002 0.000 0.194 333 E C 1.874 178.440 176.600 -0.057 0.000 0.988 333 E CA 1.273 57.655 56.400 -0.031 0.000 0.811 333 E CB 0.029 29.769 29.700 0.067 0.000 0.746 333 E HN 0.584 nan 8.360 nan 0.000 0.466 334 E N -0.617 119.594 120.200 0.018 0.000 2.170 334 E HA -0.094 4.258 4.350 0.002 0.000 0.191 334 E C 1.537 178.076 176.600 -0.102 0.000 0.981 334 E CA 0.540 56.927 56.400 -0.021 0.000 0.830 334 E CB 0.020 29.734 29.700 0.023 0.000 0.775 334 E HN 0.309 nan 8.360 nan 0.000 0.470 335 F N 1.128 120.992 119.950 -0.144 0.000 2.754 335 F HA 0.071 4.599 4.527 0.002 0.000 0.297 335 F C 1.073 176.760 175.800 -0.189 0.000 1.122 335 F CA -0.026 57.886 58.000 -0.146 0.000 1.400 335 F CB 0.336 39.221 39.000 -0.192 0.000 1.117 335 F HN -0.267 nan 8.300 nan 0.000 0.587 336 K N 0.585 120.866 120.400 -0.198 0.000 2.402 336 K HA 0.355 4.677 4.320 0.002 0.000 0.285 336 K C 0.934 177.479 176.600 -0.091 0.000 1.054 336 K CA 0.942 57.064 56.287 -0.275 0.000 1.001 336 K CB -0.066 32.131 32.500 -0.505 0.000 0.946 336 K HN 0.323 nan 8.250 nan 0.000 0.473 337 G N 2.369 111.166 108.800 -0.005 0.000 2.254 337 G HA2 -0.362 3.599 3.960 0.002 0.000 0.225 337 G HA3 -0.362 3.599 3.960 0.002 0.000 0.225 337 G C 1.009 175.937 174.900 0.048 0.000 1.003 337 G CA 0.515 45.630 45.100 0.025 0.000 0.622 337 G HN 0.735 nan 8.290 nan 0.000 0.507 338 T N -0.389 114.206 114.554 0.068 0.000 2.849 338 T HA 0.311 4.663 4.350 0.002 0.000 0.270 338 T C 1.597 176.373 174.700 0.126 0.000 1.066 338 T CA 1.753 63.902 62.100 0.081 0.000 1.130 338 T CB -0.177 68.740 68.868 0.081 0.000 0.864 338 T HN 1.565 nan 8.240 nan 0.000 0.481 339 G N 1.762 110.707 108.800 0.242 0.000 2.425 339 G HA2 0.432 4.394 3.960 0.002 0.000 0.302 339 G HA3 0.432 4.394 3.960 0.002 0.000 0.302 339 G C 0.199 175.151 174.900 0.085 0.000 1.159 339 G CA -0.839 44.360 45.100 0.165 0.000 0.865 339 G HN 0.415 nan 8.290 nan 0.000 0.515 340 N N 0.114 118.833 118.700 0.031 0.000 2.313 340 N HA 0.151 4.893 4.740 0.002 0.000 0.207 340 N C 0.196 175.730 175.510 0.041 0.000 1.141 340 N CA -0.103 52.963 53.050 0.028 0.000 0.830 340 N CB 0.612 39.101 38.487 0.002 0.000 1.008 340 N HN 0.343 nan 8.380 nan 0.000 0.481 341 M N 1.095 120.736 119.600 0.069 0.000 2.365 341 M HA 0.233 4.714 4.480 0.002 0.000 0.288 341 M C -2.130 174.231 176.300 0.102 0.000 1.152 341 M CA -0.154 55.187 55.300 0.068 0.000 0.948 341 M CB 2.348 34.977 32.600 0.049 0.000 1.729 341 M HN 0.342 nan 8.290 nan 0.000 0.487 342 E N 4.157 124.414 120.200 0.096 0.000 2.290 342 E HA 0.579 4.930 4.350 0.002 0.000 0.274 342 E C -1.978 174.692 176.600 0.117 0.000 0.889 342 E CA -0.960 55.510 56.400 0.117 0.000 0.760 342 E CB 2.939 32.761 29.700 0.204 0.000 1.206 342 E HN 0.663 nan 8.360 nan 0.000 0.419 343 L N 3.243 124.502 121.223 0.060 0.000 2.353 343 L HA 0.410 4.751 4.340 0.002 0.000 0.270 343 L C -1.448 175.440 176.870 0.030 0.000 1.003 343 L CA -0.580 54.300 54.840 0.066 0.000 0.862 343 L CB 0.620 42.700 42.059 0.034 0.000 1.221 343 L HN 0.624 nan 8.230 nan 0.000 0.430 344 H N 4.703 123.783 119.070 0.017 0.000 2.690 344 H HA 0.459 5.017 4.556 0.003 0.000 0.314 344 H C -0.601 174.737 175.328 0.017 0.000 1.069 344 H CA 0.195 56.255 56.048 0.020 0.000 1.436 344 H CB 0.911 30.685 29.762 0.021 0.000 1.462 344 H HN 0.479 nan 8.280 nan 0.000 0.511 345 L N 2.149 123.416 121.223 0.072 0.000 2.322 345 L HA 0.457 4.799 4.340 0.002 0.000 0.279 345 L C -0.017 176.882 176.870 0.048 0.000 1.036 345 L CA -0.554 54.318 54.840 0.053 0.000 0.807 345 L CB 1.562 43.631 42.059 0.017 0.000 1.226 345 L HN 0.526 nan 8.230 nan 0.000 0.433 346 S N 0.945 116.672 115.700 0.044 0.000 2.500 346 S HA 0.371 4.842 4.470 0.002 0.000 0.301 346 S C 0.639 175.246 174.600 0.011 0.000 1.092 346 S CA -0.739 57.478 58.200 0.029 0.000 1.030 346 S CB 2.271 65.493 63.200 0.038 0.000 1.031 346 S HN 0.582 nan 8.310 nan 0.000 0.483 347 R N 1.944 122.442 120.500 -0.003 0.000 2.148 347 R HA 0.006 4.348 4.340 0.002 0.000 0.227 347 R C 1.930 178.225 176.300 -0.009 0.000 1.103 347 R CA 1.122 57.214 56.100 -0.012 0.000 0.983 347 R CB -0.044 30.243 30.300 -0.021 0.000 0.874 347 R HN 0.557 nan 8.270 nan 0.000 0.451 348 K N 0.405 120.804 120.400 -0.002 0.000 2.057 348 K HA -0.098 4.224 4.320 0.002 0.000 0.207 348 K C 1.835 178.437 176.600 0.002 0.000 1.049 348 K CA 1.371 57.657 56.287 -0.001 0.000 0.931 348 K CB 0.023 32.525 32.500 0.004 0.000 0.714 348 K HN 0.189 nan 8.250 nan 0.000 0.440 349 I N -0.102 120.475 120.570 0.011 0.000 2.876 349 I HA -0.077 4.095 4.170 0.002 0.000 0.264 349 I C 2.140 178.257 176.117 -0.001 0.000 1.204 349 I CA 0.487 61.797 61.300 0.017 0.000 1.485 349 I CB -0.019 38.006 38.000 0.041 0.000 1.103 349 I HN 0.102 nan 8.210 nan 0.000 0.446 350 A N 0.595 123.412 122.820 -0.006 0.000 1.975 350 A HA -0.065 4.257 4.320 0.002 0.000 0.215 350 A C 2.169 179.733 177.584 -0.033 0.000 1.170 350 A CA 0.857 52.882 52.037 -0.020 0.000 0.656 350 A CB -0.296 18.695 19.000 -0.015 0.000 0.821 350 A HN 0.350 nan 8.150 nan 0.000 0.449 351 E N -0.189 119.995 120.200 -0.027 0.000 2.274 351 E HA -0.076 4.275 4.350 0.002 0.000 0.194 351 E C 1.414 177.992 176.600 -0.037 0.000 0.996 351 E CA 0.423 56.805 56.400 -0.031 0.000 0.840 351 E CB 0.032 29.718 29.700 -0.024 0.000 0.772 351 E HN 0.337 nan 8.360 nan 0.000 0.491 352 K N 0.511 120.888 120.400 -0.039 0.000 2.366 352 K HA 0.027 4.348 4.320 0.002 0.000 0.198 352 K C 0.177 176.723 176.600 -0.089 0.000 1.044 352 K CA 0.115 56.372 56.287 -0.050 0.000 0.973 352 K CB 0.150 32.629 32.500 -0.035 0.000 0.767 352 K HN 0.026 nan 8.250 nan 0.000 0.475 353 R N 0.546 120.988 120.500 -0.096 0.000 3.205 353 R HA -0.132 4.209 4.340 0.002 0.000 0.249 353 R C -0.621 175.518 176.300 -0.270 0.000 0.937 353 R CA 0.456 56.471 56.100 -0.142 0.000 0.641 353 R CB -1.831 28.395 30.300 -0.124 0.000 1.114 353 R HN -0.002 nan 8.270 nan 0.000 0.451 354 V N -0.340 119.415 119.914 -0.265 0.000 2.250 354 V HA 0.502 4.624 4.120 0.002 0.000 0.268 354 V C 0.631 176.557 176.094 -0.280 0.000 1.043 354 V CA -0.746 61.251 62.300 -0.505 0.000 0.814 354 V CB -0.388 31.317 31.823 -0.197 0.000 1.072 354 V HN 0.370 nan 8.190 nan 0.000 0.451 355 F N 2.418 122.373 119.950 0.009 0.000 2.181 355 F HA -0.170 4.359 4.527 0.003 0.000 0.317 355 F C -1.760 174.050 175.800 0.016 0.000 0.129 355 F CA 0.320 58.327 58.000 0.010 0.000 0.911 355 F CB -1.861 37.144 39.000 0.009 0.000 4.128 355 F HN 0.480 nan 8.300 nan 0.000 0.142 356 P HA 0.302 nan 4.420 nan 0.000 0.258 356 P C -0.605 176.774 177.300 0.132 0.000 1.214 356 P CA 0.794 63.978 63.100 0.142 0.000 0.872 356 P CB 0.114 31.887 31.700 0.122 0.000 0.890 357 A N 5.694 128.570 122.820 0.093 0.000 3.048 357 A HA 0.221 4.543 4.320 0.002 0.000 0.264 357 A C 0.557 178.191 177.584 0.083 0.000 1.796 357 A CA -0.405 51.680 52.037 0.080 0.000 1.445 357 A CB -1.154 17.872 19.000 0.043 0.000 1.074 357 A HN 0.513 nan 8.150 nan 0.000 0.621 358 I N 0.860 121.495 120.570 0.108 0.000 2.331 358 I HA 0.116 4.288 4.170 0.002 0.000 0.292 358 I C 0.199 176.397 176.117 0.135 0.000 0.998 358 I CA -0.547 60.823 61.300 0.116 0.000 1.267 358 I CB 1.417 39.491 38.000 0.124 0.000 1.386 358 I HN 0.337 nan 8.210 nan 0.000 0.476 359 D N 5.939 126.412 120.400 0.122 0.000 2.398 359 D HA -0.084 4.558 4.640 0.002 0.000 0.250 359 D C 0.785 177.150 176.300 0.109 0.000 1.287 359 D CA 0.259 54.324 54.000 0.108 0.000 0.992 359 D CB 0.385 41.236 40.800 0.085 0.000 1.071 359 D HN 0.527 nan 8.370 nan 0.000 0.514 360 Y N 4.383 124.693 120.300 0.018 0.000 2.224 360 Y HA -0.259 4.292 4.550 0.003 0.000 0.289 360 Y C 1.668 177.553 175.900 -0.026 0.000 1.146 360 Y CA 1.610 59.713 58.100 0.005 0.000 1.182 360 Y CB 0.134 38.603 38.460 0.015 0.000 0.983 360 Y HN 0.359 nan 8.280 nan 0.000 0.524 361 N N -0.221 118.534 118.700 0.091 0.000 2.142 361 N HA -0.103 4.639 4.740 0.002 0.000 0.186 361 N C 1.737 177.183 175.510 -0.107 0.000 1.023 361 N CA 1.352 54.391 53.050 -0.019 0.000 0.852 361 N CB -0.203 38.240 38.487 -0.072 0.000 0.998 361 N HN 0.249 nan 8.380 nan 0.000 0.424 362 R N -0.162 120.252 120.500 -0.144 0.000 2.200 362 R HA 0.239 4.581 4.340 0.002 0.000 0.208 362 R C 0.115 176.304 176.300 -0.186 0.000 1.033 362 R CA 0.134 56.072 56.100 -0.271 0.000 1.000 362 R CB 0.209 30.172 30.300 -0.561 0.000 0.906 362 R HN 0.043 nan 8.270 nan 0.000 0.462 363 S N -0.455 115.187 115.700 -0.095 0.000 2.593 363 S HA 0.532 5.003 4.470 0.002 0.000 0.269 363 S C 0.128 174.641 174.600 -0.145 0.000 1.334 363 S CA 0.177 58.350 58.200 -0.046 0.000 1.015 363 S CB 1.612 64.757 63.200 -0.092 0.000 0.912 363 S HN 0.490 nan 8.310 nan 0.000 0.541 364 G N 0.555 109.298 108.800 -0.094 0.000 2.312 364 G HA2 0.275 4.237 3.960 0.002 0.000 0.322 364 G HA3 0.275 4.237 3.960 0.002 0.000 0.322 364 G C -0.765 174.114 174.900 -0.035 0.000 1.645 364 G CA -0.724 44.304 45.100 -0.119 0.000 0.919 364 G HN 0.721 nan 8.290 nan 0.000 0.699 365 T N 0.812 115.345 114.554 -0.036 0.000 2.882 365 T HA 0.649 5.000 4.350 0.002 0.000 0.287 365 T C 0.778 175.492 174.700 0.024 0.000 0.992 365 T CA -0.367 61.736 62.100 0.005 0.000 1.076 365 T CB 0.511 69.380 68.868 0.002 0.000 0.961 365 T HN 0.593 nan 8.240 nan 0.000 0.490 366 R N 2.856 123.379 120.500 0.038 0.000 2.410 366 R HA 0.363 4.705 4.340 0.002 0.000 0.288 366 R C 0.009 176.337 176.300 0.046 0.000 1.051 366 R CA -0.661 55.470 56.100 0.051 0.000 1.021 366 R CB 0.413 30.740 30.300 0.044 0.000 1.032 366 R HN 0.662 nan 8.270 nan 0.000 0.481 367 K N 1.038 121.474 120.400 0.060 0.000 3.162 367 K HA -0.215 4.107 4.320 0.002 0.000 0.268 367 K C 0.440 177.079 176.600 0.064 0.000 1.062 367 K CA 0.787 57.106 56.287 0.054 0.000 0.769 367 K CB -1.140 31.375 32.500 0.025 0.000 1.274 367 K HN 0.752 nan 8.250 nan 0.000 0.478 368 E N 0.850 121.109 120.200 0.097 0.000 2.265 368 E HA -0.223 4.129 4.350 0.002 0.000 0.196 368 E C 1.588 178.252 176.600 0.107 0.000 0.996 368 E CA 1.270 57.726 56.400 0.093 0.000 0.832 368 E CB 0.237 30.005 29.700 0.114 0.000 0.756 368 E HN 0.557 nan 8.360 nan 0.000 0.491 369 E N 0.554 120.826 120.200 0.121 0.000 2.204 369 E HA -0.197 4.154 4.350 0.002 0.000 0.194 369 E C 1.931 178.566 176.600 0.060 0.000 0.989 369 E CA 0.806 57.266 56.400 0.100 0.000 0.824 369 E CB -0.346 29.401 29.700 0.078 0.000 0.756 369 E HN 0.388 nan 8.360 nan 0.000 0.477 370 L N 0.207 121.457 121.223 0.046 0.000 2.418 370 L HA 0.070 4.411 4.340 0.002 0.000 0.218 370 L C 2.174 179.062 176.870 0.030 0.000 1.125 370 L CA 0.295 55.154 54.840 0.031 0.000 0.835 370 L CB -0.101 41.972 42.059 0.023 0.000 0.953 370 L HN 0.036 nan 8.230 nan 0.000 0.454 371 L N -1.031 120.213 121.223 0.034 0.000 2.640 371 L HA 0.153 4.495 4.340 0.002 0.000 0.230 371 L C 0.512 177.400 176.870 0.029 0.000 1.123 371 L CA 0.046 54.902 54.840 0.027 0.000 0.900 371 L CB -0.015 42.057 42.059 0.021 0.000 1.146 371 L HN 0.208 nan 8.230 nan 0.000 0.484 372 T N -3.349 111.227 114.554 0.037 0.000 2.900 372 T HA 0.491 4.843 4.350 0.002 0.000 0.295 372 T C 0.057 174.776 174.700 0.032 0.000 1.044 372 T CA -0.713 61.408 62.100 0.034 0.000 0.995 372 T CB 1.749 70.644 68.868 0.044 0.000 1.072 372 T HN 0.023 nan 8.240 nan 0.000 0.473 373 T N 0.359 114.925 114.554 0.020 0.000 2.828 373 T HA 0.237 4.588 4.350 0.002 0.000 0.290 373 T C 1.355 176.061 174.700 0.011 0.000 1.019 373 T CA -0.654 61.453 62.100 0.012 0.000 1.031 373 T CB 0.702 69.572 68.868 0.003 0.000 1.001 373 T HN 0.688 nan 8.240 nan 0.000 0.531 374 Q N 0.353 120.157 119.800 0.006 0.000 2.077 374 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 374 Q C 2.231 178.224 176.000 -0.012 0.000 0.989 374 Q CA 2.033 57.839 55.803 0.005 0.000 0.853 374 Q CB -0.188 28.550 28.738 0.000 0.000 0.907 374 Q HN 0.770 nan 8.270 nan 0.000 0.418 375 E N 0.550 120.726 120.200 -0.041 0.000 2.072 375 E HA -0.182 4.169 4.350 0.002 0.000 0.191 375 E C 1.706 178.207 176.600 -0.165 0.000 0.985 375 E CA 1.015 57.352 56.400 -0.105 0.000 0.801 375 E CB -0.038 29.595 29.700 -0.112 0.000 0.750 375 E HN 0.340 nan 8.360 nan 0.000 0.452 376 E N 0.244 120.380 120.200 -0.106 0.000 2.072 376 E HA -0.187 4.165 4.350 0.002 0.000 0.191 376 E C 1.976 178.559 176.600 -0.028 0.000 0.985 376 E CA 0.614 56.957 56.400 -0.095 0.000 0.801 376 E CB -0.015 29.660 29.700 -0.042 0.000 0.750 376 E HN 0.166 nan 8.360 nan 0.000 0.452 377 L N 1.467 122.715 121.223 0.042 0.000 2.017 377 L HA -0.233 4.109 4.340 0.002 0.000 0.208 377 L C 2.572 179.606 176.870 0.274 0.000 1.073 377 L CA 1.969 56.912 54.840 0.173 0.000 0.745 377 L CB -0.565 41.613 42.059 0.198 0.000 0.894 377 L HN 0.219 nan 8.230 nan 0.000 0.432 378 Q N -0.266 119.618 119.800 0.140 0.000 2.030 378 Q HA -0.311 4.030 4.340 0.002 0.000 0.204 378 Q C 2.366 178.442 176.000 0.126 0.000 0.986 378 Q CA 2.330 58.212 55.803 0.132 0.000 0.843 378 Q CB -0.281 28.477 28.738 0.034 0.000 0.904 378 Q HN 0.543 nan 8.270 nan 0.000 0.420 379 K N 0.082 120.469 120.400 -0.023 0.000 2.044 379 K HA -0.216 4.105 4.320 0.002 0.000 0.210 379 K C 2.062 178.716 176.600 0.090 0.000 1.049 379 K CA 1.995 58.268 56.287 -0.024 0.000 0.927 379 K CB -0.204 32.123 32.500 -0.288 0.000 0.713 379 K HN 0.287 nan 8.250 nan 0.000 0.443 380 M N -1.081 118.550 119.600 0.052 0.000 2.132 380 M HA -0.158 4.324 4.480 0.002 0.000 0.263 380 M C 1.827 178.112 176.300 -0.024 0.000 1.065 380 M CA 1.729 57.025 55.300 -0.007 0.000 1.122 380 M CB -0.338 32.190 32.600 -0.120 0.000 1.365 380 M HN 0.235 nan 8.290 nan 0.000 0.411 381 W N 0.072 121.415 121.300 0.072 0.000 2.519 381 W HA -0.059 4.603 4.660 0.002 0.000 0.266 381 W C 2.023 178.588 176.519 0.076 0.000 1.253 381 W CA 0.054 57.442 57.345 0.072 0.000 1.274 381 W CB -0.119 29.365 29.460 0.040 0.000 1.114 381 W HN 0.097 nan 8.180 nan 0.000 0.596 382 I N -0.038 120.694 120.570 0.270 0.000 2.202 382 I HA -0.252 3.919 4.170 0.002 0.000 0.242 382 I C 2.237 178.451 176.117 0.161 0.000 1.091 382 I CA 1.490 62.908 61.300 0.195 0.000 1.368 382 I CB -1.504 36.609 38.000 0.189 0.000 1.058 382 I HN 0.063 nan 8.210 nan 0.000 0.410 383 L N 0.256 121.568 121.223 0.149 0.000 2.093 383 L HA -0.200 4.141 4.340 0.002 0.000 0.208 383 L C 2.797 179.736 176.870 0.115 0.000 1.085 383 L CA 1.037 55.945 54.840 0.114 0.000 0.755 383 L CB -0.235 41.881 42.059 0.096 0.000 0.904 383 L HN 0.170 nan 8.230 nan 0.000 0.435 384 R N 0.137 120.729 120.500 0.154 0.000 2.096 384 R HA -0.194 4.147 4.340 0.002 0.000 0.235 384 R C 2.191 178.620 176.300 0.215 0.000 1.127 384 R CA 1.501 57.722 56.100 0.201 0.000 0.968 384 R CB 0.017 30.354 30.300 0.062 0.000 0.861 384 R HN 0.264 nan 8.270 nan 0.000 0.440 385 K N -0.070 120.441 120.400 0.184 0.000 2.217 385 K HA -0.056 4.266 4.320 0.002 0.000 0.202 385 K C 1.876 178.536 176.600 0.100 0.000 1.051 385 K CA 0.830 57.198 56.287 0.135 0.000 0.952 385 K CB 0.068 32.633 32.500 0.107 0.000 0.736 385 K HN 0.204 nan 8.250 nan 0.000 0.453 386 I N 1.081 121.700 120.570 0.081 0.000 2.233 386 I HA -0.205 3.966 4.170 0.002 0.000 0.243 386 I C 2.250 178.356 176.117 -0.018 0.000 1.093 386 I CA 1.477 62.789 61.300 0.020 0.000 1.380 386 I CB -0.784 37.239 38.000 0.038 0.000 1.067 386 I HN 0.117 nan 8.210 nan 0.000 0.413 387 I N -0.064 120.514 120.570 0.014 0.000 2.406 387 I HA -0.262 3.910 4.170 0.002 0.000 0.249 387 I C 2.618 178.775 176.117 0.068 0.000 1.122 387 I CA 0.792 62.082 61.300 -0.017 0.000 1.431 387 I CB -0.491 37.435 38.000 -0.123 0.000 1.087 387 I HN 0.252 nan 8.210 nan 0.000 0.424 388 H N 2.095 121.196 119.070 0.051 0.000 2.272 388 H HA -0.221 4.337 4.556 0.003 0.000 0.289 388 H C -0.708 174.637 175.328 0.029 0.000 1.100 388 H CA 2.738 58.824 56.048 0.063 0.000 1.209 388 H CB -1.030 28.778 29.762 0.076 0.000 1.348 388 H HN 0.146 nan 8.280 nan 0.000 0.481 389 P HA -0.074 nan 4.420 nan 0.000 0.219 389 P C 0.154 177.462 177.300 0.013 0.000 1.150 389 P CA 1.034 64.206 63.100 0.121 0.000 0.814 389 P CB 0.043 31.799 31.700 0.093 0.000 0.787 390 M N -0.258 119.330 119.600 -0.020 0.000 2.250 390 M HA 0.197 4.678 4.480 0.002 0.000 0.325 390 M C 1.136 177.417 176.300 -0.032 0.000 1.084 390 M CA -0.004 55.267 55.300 -0.049 0.000 1.161 390 M CB -0.030 32.513 32.600 -0.095 0.000 1.481 390 M HN -0.091 nan 8.290 nan 0.000 0.449 391 G N 0.871 109.656 108.800 -0.024 0.000 2.527 391 G HA2 0.102 4.063 3.960 0.002 0.000 0.248 391 G HA3 0.102 4.063 3.960 0.002 0.000 0.248 391 G C 0.759 175.661 174.900 0.004 0.000 1.231 391 G CA -0.502 44.591 45.100 -0.012 0.000 0.838 391 G HN 0.972 nan 8.290 nan 0.000 0.570 392 E N 0.969 121.175 120.200 0.010 0.000 2.153 392 E HA -0.180 4.171 4.350 0.002 0.000 0.194 392 E C 1.902 178.530 176.600 0.047 0.000 0.988 392 E CA 1.014 57.434 56.400 0.032 0.000 0.811 392 E CB -0.195 29.522 29.700 0.028 0.000 0.746 392 E HN 0.620 nan 8.360 nan 0.000 0.466 393 I N 1.576 122.168 120.570 0.037 0.000 2.353 393 I HA -0.169 4.002 4.170 0.002 0.000 0.248 393 I C 1.461 177.615 176.117 0.061 0.000 1.119 393 I CA 1.319 62.647 61.300 0.046 0.000 1.417 393 I CB -0.250 37.768 38.000 0.031 0.000 1.078 393 I HN -0.035 nan 8.210 nan 0.000 0.421 394 D N 1.409 121.837 120.400 0.047 0.000 2.149 394 D HA -0.079 4.562 4.640 0.002 0.000 0.201 394 D C 2.299 178.651 176.300 0.087 0.000 0.972 394 D CA 1.351 55.385 54.000 0.057 0.000 0.835 394 D CB -0.146 40.664 40.800 0.016 0.000 0.966 394 D HN 0.295 nan 8.370 nan 0.000 0.476 395 A N 0.430 123.284 122.820 0.057 0.000 1.877 395 A HA -0.154 4.167 4.320 0.002 0.000 0.216 395 A C 2.086 179.730 177.584 0.100 0.000 1.186 395 A CA 1.473 53.547 52.037 0.060 0.000 0.620 395 A CB -0.535 18.476 19.000 0.019 0.000 0.822 395 A HN 0.150 nan 8.150 nan 0.000 0.443 396 M N -0.244 119.415 119.600 0.098 0.000 2.132 396 M HA -0.062 4.420 4.480 0.002 0.000 0.263 396 M C 1.854 178.228 176.300 0.124 0.000 1.065 396 M CA 2.021 57.385 55.300 0.107 0.000 1.122 396 M CB -0.473 32.204 32.600 0.128 0.000 1.365 396 M HN 0.571 nan 8.290 nan 0.000 0.411 397 E N -1.294 118.997 120.200 0.153 0.000 2.106 397 E HA -0.221 4.130 4.350 0.002 0.000 0.192 397 E C 1.855 178.534 176.600 0.132 0.000 0.984 397 E CA 1.209 57.712 56.400 0.172 0.000 0.806 397 E CB -0.251 29.547 29.700 0.165 0.000 0.750 397 E HN 0.549 nan 8.360 nan 0.000 0.458 398 F N 0.658 120.607 119.950 -0.001 0.000 2.146 398 F HA -0.145 4.384 4.527 0.002 0.000 0.298 398 F C 1.943 177.708 175.800 -0.059 0.000 1.096 398 F CA 0.835 58.818 58.000 -0.029 0.000 1.275 398 F CB -0.145 38.833 39.000 -0.037 0.000 1.008 398 F HN 0.066 nan 8.300 nan 0.000 0.480 399 L N 0.196 121.390 121.223 -0.048 0.000 2.093 399 L HA -0.163 4.178 4.340 0.002 0.000 0.208 399 L C 2.147 178.891 176.870 -0.209 0.000 1.085 399 L CA 1.333 56.073 54.840 -0.167 0.000 0.755 399 L CB -0.773 41.224 42.059 -0.103 0.000 0.904 399 L HN 0.131 nan 8.230 nan 0.000 0.435 400 I N -0.051 120.413 120.570 -0.176 0.000 2.179 400 I HA -0.273 3.899 4.170 0.002 0.000 0.242 400 I C 2.113 178.054 176.117 -0.293 0.000 1.088 400 I CA 1.076 62.211 61.300 -0.275 0.000 1.357 400 I CB -1.508 36.243 38.000 -0.416 0.000 1.051 400 I HN 0.377 nan 8.210 nan 0.000 0.409 401 N N 1.567 120.106 118.700 -0.267 0.000 2.061 401 N HA -0.206 4.535 4.740 0.002 0.000 0.193 401 N C 1.709 177.065 175.510 -0.257 0.000 1.030 401 N CA 1.418 54.321 53.050 -0.245 0.000 0.856 401 N CB -0.354 37.993 38.487 -0.233 0.000 1.023 401 N HN 0.481 nan 8.380 nan 0.000 0.424 402 K N 0.033 120.229 120.400 -0.340 0.000 2.167 402 K HA 0.103 4.424 4.320 0.002 0.000 0.203 402 K C 1.737 178.229 176.600 -0.179 0.000 1.052 402 K CA 0.279 56.401 56.287 -0.275 0.000 0.956 402 K CB 0.133 32.417 32.500 -0.359 0.000 0.735 402 K HN 0.086 nan 8.250 nan 0.000 0.451 403 L N 0.615 121.730 121.223 -0.180 0.000 2.179 403 L HA 0.026 4.367 4.340 0.002 0.000 0.208 403 L C 1.966 178.764 176.870 -0.120 0.000 1.096 403 L CA 1.012 55.778 54.840 -0.123 0.000 0.779 403 L CB -0.916 41.075 42.059 -0.112 0.000 0.922 403 L HN 0.057 nan 8.230 nan 0.000 0.443 404 A N -1.355 121.368 122.820 -0.161 0.000 2.268 404 A HA 0.029 4.350 4.320 0.002 0.000 0.221 404 A C 1.886 179.406 177.584 -0.106 0.000 1.287 404 A CA 0.511 52.459 52.037 -0.149 0.000 0.902 404 A CB -0.274 18.602 19.000 -0.206 0.000 0.877 404 A HN 0.385 nan 8.150 nan 0.000 0.487 405 M N -1.333 118.213 119.600 -0.090 0.000 2.879 405 M HA 0.105 4.586 4.480 0.002 0.000 0.241 405 M C 0.820 177.093 176.300 -0.045 0.000 1.523 405 M CA 1.080 56.340 55.300 -0.066 0.000 1.195 405 M CB 0.586 33.144 32.600 -0.070 0.000 1.277 405 M HN 0.397 nan 8.290 nan 0.000 0.557 406 T N -0.911 113.620 114.554 -0.039 0.000 2.926 406 T HA 0.529 4.880 4.350 0.002 0.000 0.289 406 T C -0.381 174.314 174.700 -0.008 0.000 1.054 406 T CA -1.062 61.029 62.100 -0.016 0.000 1.015 406 T CB 2.294 71.164 68.868 0.002 0.000 1.167 406 T HN -0.035 nan 8.240 nan 0.000 0.526 407 K N 0.364 120.769 120.400 0.007 0.000 2.140 407 K HA 0.311 4.632 4.320 0.002 0.000 0.237 407 K C 1.972 178.594 176.600 0.036 0.000 1.045 407 K CA 0.034 56.330 56.287 0.016 0.000 0.896 407 K CB 0.254 32.764 32.500 0.018 0.000 1.122 407 K HN 0.875 nan 8.250 nan 0.000 0.503 408 T N -1.755 112.824 114.554 0.041 0.000 2.665 408 T HA -0.245 4.106 4.350 0.002 0.000 0.268 408 T C 1.614 176.366 174.700 0.087 0.000 1.035 408 T CA 1.751 63.885 62.100 0.056 0.000 1.151 408 T CB -0.262 68.636 68.868 0.050 0.000 0.862 408 T HN 0.564 nan 8.240 nan 0.000 0.438 409 N N 1.393 120.149 118.700 0.093 0.000 2.250 409 N HA -0.110 4.631 4.740 0.002 0.000 0.181 409 N C 1.028 176.662 175.510 0.208 0.000 1.017 409 N CA 1.288 54.422 53.050 0.141 0.000 0.866 409 N CB -0.234 38.319 38.487 0.110 0.000 0.985 409 N HN 0.399 nan 8.380 nan 0.000 0.429 410 D N 0.375 120.858 120.400 0.138 0.000 2.348 410 D HA -0.104 4.537 4.640 0.002 0.000 0.216 410 D C 1.034 177.424 176.300 0.150 0.000 0.970 410 D CA 0.548 54.628 54.000 0.135 0.000 0.889 410 D CB -0.210 40.622 40.800 0.054 0.000 0.912 410 D HN 0.404 nan 8.370 nan 0.000 0.524 411 D N -0.418 120.066 120.400 0.140 0.000 2.183 411 D HA -0.153 4.489 4.640 0.002 0.000 0.203 411 D C 1.671 178.064 176.300 0.155 0.000 0.969 411 D CA 0.403 54.467 54.000 0.107 0.000 0.842 411 D CB -0.045 40.802 40.800 0.077 0.000 0.957 411 D HN 0.068 nan 8.370 nan 0.000 0.484 412 F N -0.256 119.742 119.950 0.080 0.000 2.146 412 F HA -0.049 4.479 4.527 0.002 0.000 0.298 412 F C 1.592 177.399 175.800 0.012 0.000 1.096 412 F CA 1.190 59.216 58.000 0.043 0.000 1.275 412 F CB -0.541 38.486 39.000 0.046 0.000 1.008 412 F HN -0.052 nan 8.300 nan 0.000 0.480 413 F N 0.772 120.596 119.950 -0.210 0.000 2.259 413 F HA -0.055 4.473 4.527 0.002 0.000 0.298 413 F C 2.432 178.114 175.800 -0.196 0.000 1.088 413 F CA 1.393 59.216 58.000 -0.296 0.000 1.358 413 F CB -0.469 38.467 39.000 -0.108 0.000 1.040 413 F HN 0.022 nan 8.300 nan 0.000 0.505 414 E N 0.341 120.576 120.200 0.057 0.000 2.110 414 E HA -0.214 4.137 4.350 0.002 0.000 0.193 414 E C 1.943 178.520 176.600 -0.039 0.000 0.988 414 E CA 1.578 57.985 56.400 0.013 0.000 0.804 414 E CB -0.268 29.437 29.700 0.009 0.000 0.745 414 E HN 0.358 nan 8.360 nan 0.000 0.458 415 M N -0.828 118.726 119.600 -0.076 0.000 2.541 415 M HA 0.137 4.618 4.480 0.002 0.000 0.252 415 M C 1.481 177.711 176.300 -0.117 0.000 1.125 415 M CA 0.313 55.572 55.300 -0.069 0.000 1.091 415 M CB 0.227 32.811 32.600 -0.026 0.000 1.420 415 M HN 0.128 nan 8.290 nan 0.000 0.486 416 M N 0.539 120.003 119.600 -0.227 0.000 2.608 416 M HA 0.081 4.563 4.480 0.002 0.000 0.224 416 M C -0.420 175.789 176.300 -0.152 0.000 1.204 416 M CA 0.497 55.634 55.300 -0.271 0.000 0.984 416 M CB -0.013 32.247 32.600 -0.567 0.000 1.691 416 M HN -0.029 nan 8.290 nan 0.000 0.469 417 K N 0.000 120.350 120.400 -0.083 0.000 2.780 417 K HA 0.000 4.321 4.320 0.002 0.000 0.191 417 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 417 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543