REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pvo_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXXLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.141 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.014 55.300 -0.477 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.286 0.000 1.302 2 N N 1.510 120.114 118.700 -0.160 0.000 2.491 2 N HA 0.414 5.158 4.740 0.006 0.000 0.274 2 N C -0.075 175.407 175.510 -0.046 0.000 1.023 2 N CA -0.309 52.711 53.050 -0.049 0.000 0.902 2 N CB 2.769 41.262 38.487 0.009 0.000 1.267 2 N HN 0.706 nan 8.380 nan 0.000 0.503 3 L N 3.129 124.330 121.223 -0.037 0.000 2.021 3 L HA -0.193 4.150 4.340 0.006 0.000 0.215 3 L C 2.031 178.873 176.870 -0.047 0.000 1.074 3 L CA 1.957 56.754 54.840 -0.072 0.000 0.760 3 L CB -0.339 41.678 42.059 -0.070 0.000 0.889 3 L HN 0.611 nan 8.230 nan 0.000 0.433 4 T N -1.354 113.193 114.554 -0.011 0.000 2.867 4 T HA -0.205 4.149 4.350 0.006 0.000 0.268 4 T C 1.697 176.390 174.700 -0.013 0.000 1.057 4 T CA 1.694 63.790 62.100 -0.006 0.000 1.136 4 T CB -0.183 68.694 68.868 0.015 0.000 0.874 4 T HN 0.483 nan 8.240 nan 0.000 0.466 5 E N 0.122 120.315 120.200 -0.012 0.000 2.110 5 E HA -0.027 4.327 4.350 0.006 0.000 0.193 5 E C 2.200 178.778 176.600 -0.036 0.000 0.988 5 E CA 0.807 57.195 56.400 -0.020 0.000 0.804 5 E CB -0.119 29.570 29.700 -0.018 0.000 0.745 5 E HN 0.451 nan 8.360 nan 0.000 0.458 6 L N 0.575 121.766 121.223 -0.053 0.000 2.017 6 L HA -0.196 4.147 4.340 0.006 0.000 0.208 6 L C 2.267 179.108 176.870 -0.049 0.000 1.073 6 L CA 1.288 56.090 54.840 -0.063 0.000 0.745 6 L CB -0.219 41.785 42.059 -0.093 0.000 0.894 6 L HN 0.027 nan 8.230 nan 0.000 0.432 7 K N -0.311 120.062 120.400 -0.045 0.000 2.515 7 K HA -0.091 4.233 4.320 0.006 0.000 0.196 7 K C 1.034 177.615 176.600 -0.033 0.000 1.038 7 K CA 0.574 56.838 56.287 -0.038 0.000 0.967 7 K CB 0.078 32.556 32.500 -0.037 0.000 0.780 7 K HN 0.282 nan 8.250 nan 0.000 0.483 8 N N 0.109 118.791 118.700 -0.029 0.000 2.184 8 N HA -0.035 4.709 4.740 0.006 0.000 0.206 8 N C -0.095 175.402 175.510 -0.023 0.000 1.151 8 N CA 0.245 53.280 53.050 -0.025 0.000 0.878 8 N CB 1.001 39.476 38.487 -0.019 0.000 1.014 8 N HN 0.153 nan 8.380 nan 0.000 0.512 9 T N -0.223 114.316 114.554 -0.025 0.000 2.909 9 T HA 0.452 4.806 4.350 0.006 0.000 0.289 9 T C -2.704 171.984 174.700 -0.020 0.000 1.005 9 T CA -1.672 60.415 62.100 -0.022 0.000 1.084 9 T CB 1.817 70.671 68.868 -0.024 0.000 0.975 9 T HN -0.194 nan 8.240 nan 0.000 0.509 10 P HA 0.046 nan 4.420 nan 0.000 0.269 10 P C 1.216 178.507 177.300 -0.014 0.000 1.211 10 P CA -0.436 62.655 63.100 -0.015 0.000 0.781 10 P CB 0.325 32.017 31.700 -0.013 0.000 0.877 11 V N 0.812 120.718 119.914 -0.013 0.000 2.358 11 V HA -0.229 3.895 4.120 0.006 0.000 0.246 11 V C 2.085 178.174 176.094 -0.008 0.000 1.047 11 V CA 2.477 64.770 62.300 -0.011 0.000 1.035 11 V CB -1.672 30.144 31.823 -0.011 0.000 0.658 11 V HN 0.590 nan 8.190 nan 0.000 0.452 12 S N 0.411 116.106 115.700 -0.008 0.000 2.348 12 S HA -0.237 4.236 4.470 0.006 0.000 0.221 12 S C 1.866 176.463 174.600 -0.006 0.000 1.033 12 S CA 1.509 59.705 58.200 -0.006 0.000 1.010 12 S CB -0.565 62.632 63.200 -0.006 0.000 0.891 12 S HN 0.665 nan 8.310 nan 0.000 0.442 13 E N 1.257 121.453 120.200 -0.008 0.000 2.114 13 E HA -0.157 4.196 4.350 0.006 0.000 0.199 13 E C 2.072 178.666 176.600 -0.009 0.000 1.008 13 E CA 1.294 57.689 56.400 -0.009 0.000 0.810 13 E CB -0.439 29.254 29.700 -0.011 0.000 0.739 13 E HN 0.476 nan 8.360 nan 0.000 0.456 14 L N 0.358 121.575 121.223 -0.011 0.000 2.056 14 L HA -0.176 4.168 4.340 0.006 0.000 0.207 14 L C 2.424 179.292 176.870 -0.003 0.000 1.078 14 L CA 0.706 55.539 54.840 -0.011 0.000 0.749 14 L CB -0.246 41.805 42.059 -0.013 0.000 0.901 14 L HN 0.146 nan 8.230 nan 0.000 0.433 15 I N -0.343 120.227 120.570 -0.001 0.000 2.099 15 I HA -0.346 3.828 4.170 0.006 0.000 0.239 15 I C 2.771 178.891 176.117 0.005 0.000 1.066 15 I CA 2.115 63.417 61.300 0.003 0.000 1.324 15 I CB -0.497 37.504 38.000 0.001 0.000 1.037 15 I HN 0.363 nan 8.210 nan 0.000 0.401 16 T N 0.223 114.778 114.554 0.002 0.000 2.881 16 T HA -0.157 4.197 4.350 0.006 0.000 0.270 16 T C 1.954 176.657 174.700 0.005 0.000 1.068 16 T CA 0.971 63.073 62.100 0.003 0.000 1.131 16 T CB -0.371 68.498 68.868 0.001 0.000 0.871 16 T HN 0.307 nan 8.240 nan 0.000 0.479 17 L N 0.337 121.562 121.223 0.003 0.000 2.046 17 L HA 0.101 4.445 4.340 0.006 0.000 0.208 17 L C 2.872 179.750 176.870 0.014 0.000 1.077 17 L CA 1.745 56.588 54.840 0.004 0.000 0.747 17 L CB -0.982 41.073 42.059 -0.007 0.000 0.896 17 L HN 0.526 nan 8.230 nan 0.000 0.432 18 G N -0.899 107.910 108.800 0.015 0.000 2.402 18 G HA2 -0.235 3.728 3.960 0.006 0.000 0.216 18 G HA3 -0.235 3.728 3.960 0.006 0.000 0.216 18 G C 1.320 176.235 174.900 0.025 0.000 1.162 18 G CA 0.570 45.685 45.100 0.025 0.000 0.777 18 G HN 0.462 nan 8.290 nan 0.000 0.539 19 E N 0.750 120.961 120.200 0.018 0.000 2.150 19 E HA -0.078 4.276 4.350 0.006 0.000 0.193 19 E C 2.049 178.659 176.600 0.015 0.000 0.985 19 E CA 0.528 56.937 56.400 0.015 0.000 0.814 19 E CB -0.056 29.651 29.700 0.011 0.000 0.752 19 E HN 0.239 nan 8.360 nan 0.000 0.466 20 N N 0.310 119.019 118.700 0.016 0.000 2.520 20 N HA -0.070 4.674 4.740 0.006 0.000 0.185 20 N C 1.325 176.848 175.510 0.021 0.000 1.068 20 N CA 0.951 54.011 53.050 0.016 0.000 0.911 20 N CB 0.072 38.568 38.487 0.015 0.000 0.961 20 N HN 0.270 nan 8.380 nan 0.000 0.446 21 M N -1.864 117.752 119.600 0.027 0.000 2.465 21 M HA 0.212 4.695 4.480 0.006 0.000 0.249 21 M C 0.994 177.309 176.300 0.024 0.000 1.130 21 M CA 0.350 55.669 55.300 0.032 0.000 1.067 21 M CB 0.778 33.408 32.600 0.051 0.000 1.394 21 M HN 0.150 nan 8.290 nan 0.000 0.483 22 G N 1.034 109.847 108.800 0.022 0.000 2.184 22 G HA2 -0.161 3.802 3.960 0.006 0.000 0.206 22 G HA3 -0.161 3.802 3.960 0.006 0.000 0.206 22 G C -0.055 174.857 174.900 0.021 0.000 0.995 22 G CA -0.665 44.446 45.100 0.018 0.000 0.651 22 G HN 0.302 nan 8.290 nan 0.000 0.511 23 L N 1.167 122.406 121.223 0.027 0.000 2.418 23 L HA 0.346 4.690 4.340 0.006 0.000 0.274 23 L C 1.513 178.396 176.870 0.021 0.000 1.135 23 L CA -0.187 54.671 54.840 0.029 0.000 0.870 23 L CB 0.665 42.747 42.059 0.038 0.000 1.154 23 L HN 0.287 nan 8.230 nan 0.000 0.462 24 E N 1.994 122.205 120.200 0.019 0.000 2.012 24 E HA -0.053 4.300 4.350 0.006 0.000 0.192 24 E C 0.569 177.176 176.600 0.011 0.000 0.977 24 E CA 0.741 57.148 56.400 0.013 0.000 0.832 24 E CB 0.143 29.849 29.700 0.010 0.000 0.790 24 E HN 0.542 nan 8.360 nan 0.000 0.466 25 N N 1.358 120.064 118.700 0.010 0.000 2.652 25 N HA 0.056 4.800 4.740 0.006 0.000 0.259 25 N C 0.726 176.240 175.510 0.006 0.000 1.240 25 N CA 0.210 53.264 53.050 0.006 0.000 0.951 25 N CB 0.169 38.657 38.487 0.002 0.000 1.281 25 N HN 0.157 nan 8.380 nan 0.000 0.507 26 L N -0.121 121.108 121.223 0.010 0.000 2.109 26 L HA -0.044 4.300 4.340 0.006 0.000 0.207 26 L C 2.266 179.139 176.870 0.005 0.000 1.086 26 L CA 0.684 55.531 54.840 0.011 0.000 0.760 26 L CB -0.264 41.804 42.059 0.015 0.000 0.910 26 L HN 0.198 nan 8.230 nan 0.000 0.437 27 A N -0.110 122.711 122.820 0.002 0.000 2.076 27 A HA -0.161 4.163 4.320 0.006 0.000 0.220 27 A C 1.876 179.458 177.584 -0.003 0.000 1.160 27 A CA 1.290 53.326 52.037 -0.001 0.000 0.653 27 A CB -0.368 18.631 19.000 -0.001 0.000 0.801 27 A HN 0.356 nan 8.150 nan 0.000 0.455 28 R N -1.112 119.386 120.500 -0.004 0.000 2.935 28 R HA 0.451 4.795 4.340 0.006 0.000 0.354 28 R C -0.763 175.531 176.300 -0.009 0.000 1.206 28 R CA -0.030 56.066 56.100 -0.007 0.000 1.082 28 R CB 0.194 30.489 30.300 -0.007 0.000 1.431 28 R HN 0.436 nan 8.270 nan 0.000 0.582 29 M N 0.346 119.941 119.600 -0.008 0.000 2.572 29 M HA 0.424 4.907 4.480 0.006 0.000 0.299 29 M C -0.290 176.005 176.300 -0.009 0.000 1.205 29 M CA -0.923 54.371 55.300 -0.009 0.000 0.876 29 M CB 2.775 35.373 32.600 -0.003 0.000 1.728 29 M HN -0.055 nan 8.290 nan 0.000 0.458 30 R N 1.464 121.957 120.500 -0.012 0.000 2.491 30 R HA 0.105 4.448 4.340 0.006 0.000 0.283 30 R C 0.968 177.267 176.300 -0.001 0.000 1.072 30 R CA -0.194 55.900 56.100 -0.010 0.000 1.048 30 R CB 0.567 30.858 30.300 -0.014 0.000 0.983 30 R HN 0.657 nan 8.270 nan 0.000 0.450 31 K N 2.416 122.813 120.400 -0.005 0.000 2.184 31 K HA -0.337 3.987 4.320 0.006 0.000 0.210 31 K C 1.340 177.945 176.600 0.009 0.000 1.048 31 K CA 2.144 58.430 56.287 -0.002 0.000 0.931 31 K CB 0.226 32.719 32.500 -0.011 0.000 0.718 31 K HN 0.483 nan 8.250 nan 0.000 0.465 32 Q N 0.303 120.112 119.800 0.015 0.000 2.083 32 Q HA -0.101 4.243 4.340 0.006 0.000 0.198 32 Q C 1.758 177.807 176.000 0.082 0.000 0.969 32 Q CA 1.604 57.431 55.803 0.041 0.000 0.838 32 Q CB -0.031 28.732 28.738 0.041 0.000 0.900 32 Q HN 0.326 nan 8.270 nan 0.000 0.436 33 D N 0.185 120.617 120.400 0.053 0.000 2.144 33 D HA -0.122 4.522 4.640 0.006 0.000 0.199 33 D C 1.846 178.203 176.300 0.096 0.000 0.984 33 D CA 0.914 54.948 54.000 0.057 0.000 0.834 33 D CB -0.101 40.693 40.800 -0.010 0.000 0.955 33 D HN 0.257 nan 8.370 nan 0.000 0.465 34 I N 0.778 121.383 120.570 0.057 0.000 2.179 34 I HA -0.248 3.926 4.170 0.006 0.000 0.242 34 I C 2.471 178.624 176.117 0.061 0.000 1.088 34 I CA 0.782 62.113 61.300 0.052 0.000 1.357 34 I CB -0.155 37.859 38.000 0.023 0.000 1.051 34 I HN -0.078 nan 8.210 nan 0.000 0.409 35 I N -0.057 120.539 120.570 0.042 0.000 2.208 35 I HA -0.355 3.819 4.170 0.006 0.000 0.245 35 I C 2.444 178.562 176.117 0.000 0.000 1.097 35 I CA 1.707 63.007 61.300 -0.001 0.000 1.363 35 I CB -0.323 37.661 38.000 -0.027 0.000 1.051 35 I HN 0.144 nan 8.210 nan 0.000 0.413 36 F N 1.232 121.145 119.950 -0.061 0.000 2.069 36 F HA -0.325 4.206 4.527 0.006 0.000 0.298 36 F C 2.522 178.348 175.800 0.043 0.000 1.113 36 F CA 1.738 59.718 58.000 -0.033 0.000 1.214 36 F CB -0.246 38.773 39.000 0.032 0.000 0.978 36 F HN 0.041 nan 8.300 nan 0.000 0.474 37 A N 0.654 123.701 122.820 0.377 0.000 1.883 37 A HA -0.214 4.109 4.320 0.006 0.000 0.217 37 A C 2.183 179.862 177.584 0.158 0.000 1.186 37 A CA 2.168 54.368 52.037 0.271 0.000 0.624 37 A CB -1.289 17.808 19.000 0.162 0.000 0.822 37 A HN 0.517 nan 8.150 nan 0.000 0.444 38 I N -0.651 119.971 120.570 0.087 0.000 2.226 38 I HA -0.260 3.913 4.170 0.006 0.000 0.245 38 I C 2.449 178.588 176.117 0.036 0.000 1.100 38 I CA 1.158 62.486 61.300 0.047 0.000 1.374 38 I CB -0.281 37.718 38.000 -0.002 0.000 1.057 38 I HN 0.294 nan 8.210 nan 0.000 0.413 39 L N 0.338 121.526 121.223 -0.058 0.000 2.093 39 L HA -0.221 4.123 4.340 0.006 0.000 0.208 39 L C 2.623 179.600 176.870 0.178 0.000 1.085 39 L CA 1.410 56.180 54.840 -0.116 0.000 0.755 39 L CB -0.398 41.285 42.059 -0.627 0.000 0.904 39 L HN 0.194 nan 8.230 nan 0.000 0.435 40 K N -0.613 119.913 120.400 0.209 0.000 2.062 40 K HA -0.158 4.166 4.320 0.006 0.000 0.205 40 K C 1.964 178.671 176.600 0.178 0.000 1.051 40 K CA 1.003 57.455 56.287 0.274 0.000 0.941 40 K CB 0.140 32.828 32.500 0.313 0.000 0.719 40 K HN 0.235 nan 8.250 nan 0.000 0.440 41 Q N -0.599 119.296 119.800 0.159 0.000 2.403 41 Q HA -0.077 4.266 4.340 0.006 0.000 0.203 41 Q C 0.851 176.918 176.000 0.111 0.000 0.932 41 Q CA 0.478 56.348 55.803 0.112 0.000 0.945 41 Q CB 0.358 29.154 28.738 0.096 0.000 1.045 41 Q HN 0.425 nan 8.270 nan 0.000 0.511 42 H N -0.729 118.368 119.070 0.044 0.000 2.529 42 H HA 0.264 4.824 4.556 0.006 0.000 0.277 42 H C -0.169 175.177 175.328 0.028 0.000 1.004 42 H CA -0.041 56.021 56.048 0.023 0.000 1.167 42 H CB 0.552 30.318 29.762 0.007 0.000 1.445 42 H HN 0.019 nan 8.280 nan 0.000 0.554 43 A N 1.648 124.515 122.820 0.078 0.000 3.030 43 A HA 0.094 4.418 4.320 0.006 0.000 0.273 43 A C 0.823 178.384 177.584 -0.038 0.000 1.841 43 A CA 0.146 52.199 52.037 0.027 0.000 1.479 43 A CB -0.241 18.770 19.000 0.017 0.000 1.048 43 A HN 0.229 nan 8.150 nan 0.000 0.612 44 K N -0.218 120.121 120.400 -0.102 0.000 2.589 44 K HA 0.169 4.493 4.320 0.006 0.000 0.218 44 K C 0.311 176.843 176.600 -0.114 0.000 1.468 44 K CA 0.194 56.411 56.287 -0.115 0.000 1.002 44 K CB 0.480 32.889 32.500 -0.152 0.000 1.200 44 K HN 0.467 nan 8.250 nan 0.000 0.614 45 S N -0.518 115.110 115.700 -0.120 0.000 2.686 45 S HA 0.458 4.932 4.470 0.006 0.000 0.270 45 S C 1.224 175.806 174.600 -0.029 0.000 1.194 45 S CA 0.035 58.190 58.200 -0.075 0.000 0.990 45 S CB 1.391 64.551 63.200 -0.066 0.000 1.029 45 S HN 0.343 nan 8.310 nan 0.000 0.560 46 G N -0.350 108.442 108.800 -0.014 0.000 2.742 46 G HA2 0.163 4.126 3.960 0.006 0.000 0.204 46 G HA3 0.163 4.126 3.960 0.006 0.000 0.204 46 G C 0.247 175.163 174.900 0.026 0.000 1.126 46 G CA -0.089 45.013 45.100 0.005 0.000 0.829 46 G HN 0.608 nan 8.290 nan 0.000 0.574 47 E N -0.123 120.094 120.200 0.028 0.000 2.758 47 E HA 0.190 4.544 4.350 0.006 0.000 0.215 47 E C -0.826 175.795 176.600 0.035 0.000 0.985 47 E CA -0.117 56.324 56.400 0.068 0.000 1.102 47 E CB 1.232 30.985 29.700 0.089 0.000 1.042 47 E HN 0.227 nan 8.360 nan 0.000 0.480 48 D N 1.174 121.545 120.400 -0.048 0.000 2.863 48 D HA 0.305 4.949 4.640 0.006 0.000 0.323 48 D C -1.021 175.179 176.300 -0.165 0.000 1.286 48 D CA -0.179 53.690 54.000 -0.218 0.000 0.921 48 D CB 0.008 40.723 40.800 -0.141 0.000 1.024 48 D HN 0.056 nan 8.370 nan 0.000 0.505 49 I N 2.464 122.956 120.570 -0.131 0.000 2.560 49 I HA 0.236 4.410 4.170 0.006 0.000 0.283 49 I C -1.204 175.009 176.117 0.159 0.000 1.115 49 I CA -0.670 60.614 61.300 -0.027 0.000 1.066 49 I CB 0.878 38.950 38.000 0.122 0.000 1.221 49 I HN -0.058 nan 8.210 nan 0.000 0.450 50 F N 4.038 123.998 119.950 0.016 0.000 2.399 50 F HA 0.785 5.315 4.527 0.006 0.000 0.334 50 F C 0.870 176.664 175.800 -0.009 0.000 1.097 50 F CA -1.290 56.714 58.000 0.007 0.000 1.076 50 F CB 1.771 40.769 39.000 -0.002 0.000 1.162 50 F HN 0.308 nan 8.300 nan 0.000 0.495 51 G N 1.304 110.219 108.800 0.192 0.000 2.658 51 G HA2 0.689 4.653 3.960 0.006 0.000 0.292 51 G HA3 0.689 4.653 3.960 0.006 0.000 0.292 51 G C -1.794 173.126 174.900 0.032 0.000 1.320 51 G CA -0.748 44.404 45.100 0.087 0.000 0.933 51 G HN 0.633 nan 8.290 nan 0.000 0.476 52 D N -1.487 118.924 120.400 0.019 0.000 2.622 52 D HA 0.621 5.265 4.640 0.006 0.000 0.255 52 D C -0.305 176.001 176.300 0.010 0.000 1.246 52 D CA -0.406 53.587 54.000 -0.012 0.000 0.795 52 D CB 1.688 42.472 40.800 -0.026 0.000 1.369 52 D HN 1.386 nan 8.370 nan 0.000 0.425 53 G N -0.751 108.047 108.800 -0.003 0.000 2.338 53 G HA2 0.399 4.363 3.960 0.006 0.000 0.295 53 G HA3 0.399 4.363 3.960 0.006 0.000 0.295 53 G C -1.512 173.403 174.900 0.024 0.000 1.461 53 G CA -0.700 44.425 45.100 0.043 0.000 0.817 53 G HN 0.449 nan 8.290 nan 0.000 0.556 54 V N 0.836 120.804 119.914 0.091 0.000 2.530 54 V HA 0.435 4.558 4.120 0.006 0.000 0.282 54 V C 0.596 176.692 176.094 0.002 0.000 1.048 54 V CA -0.566 61.750 62.300 0.027 0.000 0.997 54 V CB 1.184 33.020 31.823 0.021 0.000 0.987 54 V HN 0.750 nan 8.190 nan 0.000 0.477 55 L N 4.605 125.805 121.223 -0.038 0.000 2.367 55 L HA 0.359 4.702 4.340 0.006 0.000 0.275 55 L C 0.198 177.043 176.870 -0.041 0.000 1.129 55 L CA 0.709 55.529 54.840 -0.035 0.000 0.839 55 L CB 0.582 42.608 42.059 -0.056 0.000 1.133 55 L HN 0.824 nan 8.230 nan 0.000 0.453 56 E N 5.590 125.783 120.200 -0.012 0.000 2.186 56 E HA 0.310 4.663 4.350 0.006 0.000 0.255 56 E C -1.123 175.450 176.600 -0.045 0.000 0.881 56 E CA -0.551 55.835 56.400 -0.023 0.000 0.752 56 E CB 0.842 30.544 29.700 0.003 0.000 1.176 56 E HN 0.641 nan 8.360 nan 0.000 0.421 57 I N 5.522 126.042 120.570 -0.085 0.000 2.308 57 I HA 0.094 4.268 4.170 0.006 0.000 0.293 57 I C 0.249 176.258 176.117 -0.180 0.000 1.078 57 I CA -0.396 60.815 61.300 -0.149 0.000 1.292 57 I CB 0.382 38.312 38.000 -0.116 0.000 1.423 57 I HN 0.425 nan 8.210 nan 0.000 0.493 58 L N 5.943 126.981 121.223 -0.310 0.000 2.464 58 L HA 0.016 4.360 4.340 0.006 0.000 0.264 58 L C 1.578 178.281 176.870 -0.280 0.000 1.199 58 L CA 0.433 55.087 54.840 -0.309 0.000 0.818 58 L CB 0.638 42.438 42.059 -0.432 0.000 1.102 58 L HN 0.621 nan 8.230 nan 0.000 0.473 59 Q N 1.010 120.719 119.800 -0.152 0.000 2.173 59 Q HA -0.262 4.082 4.340 0.006 0.000 0.208 59 Q C 1.029 176.989 176.000 -0.066 0.000 0.989 59 Q CA 2.287 58.042 55.803 -0.081 0.000 0.872 59 Q CB -0.368 28.352 28.738 -0.030 0.000 0.909 59 Q HN 0.748 nan 8.270 nan 0.000 0.420 60 D N -1.272 119.081 120.400 -0.079 0.000 2.358 60 D HA 0.108 4.751 4.640 0.006 0.000 0.241 60 D C 0.880 177.239 176.300 0.099 0.000 1.094 60 D CA 1.081 55.124 54.000 0.073 0.000 0.907 60 D CB -0.429 40.562 40.800 0.318 0.000 0.893 60 D HN 0.549 nan 8.370 nan 0.000 0.528 61 G N -0.164 108.593 108.800 -0.071 0.000 2.241 61 G HA2 -0.289 3.675 3.960 0.006 0.000 0.244 61 G HA3 -0.289 3.675 3.960 0.006 0.000 0.244 61 G C 0.414 175.308 174.900 -0.010 0.000 0.998 61 G CA 0.254 45.343 45.100 -0.017 0.000 0.621 61 G HN 0.428 nan 8.290 nan 0.000 0.519 62 F N 0.848 120.762 119.950 -0.060 0.000 2.380 62 F HA 0.813 5.343 4.527 0.005 0.000 0.321 62 F C 0.685 176.338 175.800 -0.246 0.000 1.103 62 F CA -0.783 57.109 58.000 -0.180 0.000 1.067 62 F CB 1.073 39.998 39.000 -0.125 0.000 1.265 62 F HN 0.350 nan 8.300 nan 0.000 0.517 63 G N 0.431 109.015 108.800 -0.360 0.000 2.630 63 G HA2 0.692 4.656 3.960 0.006 0.000 0.296 63 G HA3 0.692 4.656 3.960 0.006 0.000 0.296 63 G C -2.345 172.231 174.900 -0.540 0.000 1.285 63 G CA -0.881 44.001 45.100 -0.364 0.000 0.958 63 G HN 0.556 nan 8.290 nan 0.000 0.479 64 F N -0.274 119.615 119.950 -0.101 0.000 2.561 64 F HA 0.405 4.935 4.527 0.005 0.000 0.313 64 F C 0.127 175.905 175.800 -0.035 0.000 1.126 64 F CA -0.680 57.287 58.000 -0.055 0.000 0.918 64 F CB 2.262 41.232 39.000 -0.050 0.000 1.199 64 F HN 0.124 nan 8.300 nan 0.000 0.444 65 L N 5.105 126.437 121.223 0.181 0.000 2.369 65 L HA 0.403 4.746 4.340 0.006 0.000 0.279 65 L C 0.002 176.973 176.870 0.169 0.000 1.108 65 L CA 0.018 54.936 54.840 0.130 0.000 0.852 65 L CB 0.466 42.579 42.059 0.089 0.000 1.169 65 L HN 0.630 nan 8.230 nan 0.000 0.452 66 R N 1.734 122.335 120.500 0.168 0.000 2.778 66 R HA 0.485 4.828 4.340 0.006 0.000 0.277 66 R C -0.459 175.986 176.300 0.242 0.000 0.977 66 R CA -0.645 55.577 56.100 0.203 0.000 0.950 66 R CB 2.164 32.604 30.300 0.233 0.000 1.165 66 R HN 0.663 nan 8.270 nan 0.000 0.474 67 S N 0.166 115.939 115.700 0.123 0.000 2.525 67 S HA 0.414 4.888 4.470 0.006 0.000 0.290 67 S C 0.776 175.205 174.600 -0.286 0.000 1.152 67 S CA -0.620 57.577 58.200 -0.004 0.000 1.072 67 S CB 1.940 65.127 63.200 -0.023 0.000 1.027 67 S HN 0.741 nan 8.310 nan 0.000 0.500 68 A N 1.822 124.444 122.820 -0.330 0.000 1.930 68 A HA -0.076 4.248 4.320 0.006 0.000 0.217 68 A C 1.710 179.072 177.584 -0.370 0.000 1.175 68 A CA 1.694 53.375 52.037 -0.594 0.000 0.627 68 A CB -1.307 17.550 19.000 -0.239 0.000 0.815 68 A HN 1.045 nan 8.150 nan 0.000 0.443 69 D N -0.850 119.433 120.400 -0.196 0.000 2.228 69 D HA -0.111 4.533 4.640 0.006 0.000 0.203 69 D C 1.474 177.694 176.300 -0.133 0.000 0.988 69 D CA 1.679 55.602 54.000 -0.128 0.000 0.864 69 D CB -0.154 40.599 40.800 -0.077 0.000 0.928 69 D HN 0.254 nan 8.370 nan 0.000 0.469 70 S N -1.128 114.474 115.700 -0.164 0.000 2.572 70 S HA 0.148 4.621 4.470 0.006 0.000 0.228 70 S C 0.280 174.784 174.600 -0.159 0.000 0.963 70 S CA 0.146 58.272 58.200 -0.124 0.000 0.939 70 S CB -0.018 63.138 63.200 -0.074 0.000 0.804 70 S HN 0.299 nan 8.310 nan 0.000 0.480 71 S N 1.231 116.761 115.700 -0.283 0.000 3.521 71 S HA -0.239 4.234 4.470 0.006 0.000 0.362 71 S C -0.194 174.308 174.600 -0.163 0.000 1.044 71 S CA 0.875 58.892 58.200 -0.304 0.000 1.091 71 S CB -1.690 61.448 63.200 -0.103 0.000 0.908 71 S HN 0.680 nan 8.310 nan 0.000 0.473 72 Y N -4.548 115.754 120.300 0.004 0.000 4.272 72 Y HA -0.231 4.323 4.550 0.006 0.000 0.232 72 Y C 0.475 176.367 175.900 -0.012 0.000 1.149 72 Y CA 0.423 58.525 58.100 0.003 0.000 1.961 72 Y CB -2.039 36.428 38.460 0.012 0.000 1.611 72 Y HN 0.526 nan 8.280 nan 0.000 0.682 73 L N 1.471 122.726 121.223 0.053 0.000 2.433 73 L HA 0.592 4.935 4.340 0.006 0.000 0.275 73 L C 0.968 177.848 176.870 0.017 0.000 1.128 73 L CA -0.010 54.842 54.840 0.019 0.000 0.875 73 L CB 0.313 42.363 42.059 -0.016 0.000 1.171 73 L HN 0.296 nan 8.230 nan 0.000 0.463 74 A N 4.245 127.065 122.820 0.001 0.000 2.591 74 A HA 0.422 4.745 4.320 0.006 0.000 0.244 74 A C 0.640 178.224 177.584 -0.001 0.000 1.031 74 A CA 0.879 52.895 52.037 -0.036 0.000 0.767 74 A CB -0.859 18.100 19.000 -0.068 0.000 0.942 74 A HN 1.028 nan 8.150 nan 0.000 0.514 75 G N 2.001 110.819 108.800 0.031 0.000 2.695 75 G HA2 0.586 4.549 3.960 0.006 0.000 0.290 75 G HA3 0.586 4.549 3.960 0.006 0.000 0.290 75 G C -2.329 172.698 174.900 0.212 0.000 1.410 75 G CA -0.828 44.325 45.100 0.089 0.000 0.844 75 G HN 0.267 nan 8.290 nan 0.000 0.478 76 P HA -0.007 nan 4.420 nan 0.000 0.218 76 P C 0.649 178.250 177.300 0.502 0.000 1.148 76 P CA 1.214 64.465 63.100 0.251 0.000 0.822 76 P CB 0.217 31.975 31.700 0.097 0.000 0.784 77 D N -1.521 119.083 120.400 0.340 0.000 2.706 77 D HA 0.053 4.697 4.640 0.006 0.000 0.236 77 D C -0.424 175.990 176.300 0.190 0.000 1.231 77 D CA -0.249 53.874 54.000 0.206 0.000 0.828 77 D CB -0.754 40.057 40.800 0.019 0.000 1.015 77 D HN 0.026 nan 8.370 nan 0.000 0.484 78 D N 0.807 121.402 120.400 0.324 0.000 2.308 78 D HA 0.209 4.853 4.640 0.006 0.000 0.251 78 D C 0.468 177.019 176.300 0.419 0.000 1.127 78 D CA -0.367 53.802 54.000 0.283 0.000 0.876 78 D CB 1.508 42.383 40.800 0.126 0.000 1.176 78 D HN 0.200 nan 8.370 nan 0.000 0.446 79 I N 3.436 124.201 120.570 0.325 0.000 2.436 79 I HA 0.003 4.177 4.170 0.006 0.000 0.289 79 I C 0.354 176.676 176.117 0.342 0.000 1.083 79 I CA -0.503 60.997 61.300 0.334 0.000 1.372 79 I CB 0.035 38.157 38.000 0.202 0.000 1.408 79 I HN 0.275 nan 8.210 nan 0.000 0.516 80 Y N 7.415 127.853 120.300 0.230 0.000 2.497 80 Y HA 0.422 4.976 4.550 0.006 0.000 0.334 80 Y C -0.460 175.381 175.900 -0.098 0.000 1.199 80 Y CA -0.115 57.924 58.100 -0.101 0.000 1.425 80 Y CB 0.692 39.130 38.460 -0.037 0.000 1.291 80 Y HN 0.287 nan 8.280 nan 0.000 0.562 81 V N 6.307 125.637 119.914 -0.974 0.000 2.638 81 V HA 0.302 4.426 4.120 0.006 0.000 0.306 81 V C -0.562 174.970 176.094 -0.936 0.000 1.052 81 V CA -0.695 61.211 62.300 -0.657 0.000 0.885 81 V CB 1.762 33.389 31.823 -0.327 0.000 0.999 81 V HN 0.932 nan 8.190 nan 0.000 0.424 82 S N 4.842 120.238 115.700 -0.507 0.000 2.601 82 S HA 0.428 4.901 4.470 0.006 0.000 0.271 82 S C -1.804 172.731 174.600 -0.107 0.000 1.305 82 S CA -1.104 56.944 58.200 -0.254 0.000 1.022 82 S CB 1.532 64.753 63.200 0.036 0.000 0.940 82 S HN 0.490 nan 8.310 nan 0.000 0.525 83 P HA -0.146 nan 4.420 nan 0.000 0.216 83 P C 1.547 178.849 177.300 0.004 0.000 1.154 83 P CA 1.853 64.963 63.100 0.017 0.000 0.865 83 P CB -0.224 31.515 31.700 0.065 0.000 0.789 84 S N -1.812 113.896 115.700 0.013 0.000 2.515 84 S HA -0.078 4.396 4.470 0.006 0.000 0.231 84 S C 1.899 176.501 174.600 0.003 0.000 0.987 84 S CA 0.600 58.802 58.200 0.003 0.000 0.936 84 S CB -0.777 62.430 63.200 0.011 0.000 0.766 84 S HN 0.238 nan 8.310 nan 0.000 0.528 85 Q N 0.277 120.090 119.800 0.021 0.000 2.204 85 Q HA 0.280 4.623 4.340 0.006 0.000 0.198 85 Q C 1.864 177.931 176.000 0.112 0.000 0.946 85 Q CA 0.638 56.492 55.803 0.085 0.000 0.859 85 Q CB -0.161 28.609 28.738 0.054 0.000 0.946 85 Q HN 0.551 nan 8.270 nan 0.000 0.474 86 I N 0.283 120.871 120.570 0.029 0.000 2.394 86 I HA -0.245 3.929 4.170 0.006 0.000 0.251 86 I C 2.155 178.291 176.117 0.032 0.000 1.136 86 I CA 1.166 62.481 61.300 0.026 0.000 1.425 86 I CB 0.021 38.007 38.000 -0.024 0.000 1.079 86 I HN 0.058 nan 8.210 nan 0.000 0.425 87 R N -0.025 120.475 120.500 -0.000 0.000 2.127 87 R HA -0.043 4.300 4.340 0.006 0.000 0.217 87 R C 2.342 178.591 176.300 -0.084 0.000 1.074 87 R CA 0.630 56.713 56.100 -0.028 0.000 0.991 87 R CB -0.215 30.067 30.300 -0.030 0.000 0.895 87 R HN 0.187 nan 8.270 nan 0.000 0.450 88 R N 0.285 120.690 120.500 -0.159 0.000 2.115 88 R HA -0.076 4.268 4.340 0.006 0.000 0.230 88 R C 0.468 176.414 176.300 -0.590 0.000 1.111 88 R CA 1.496 57.352 56.100 -0.407 0.000 0.976 88 R CB 0.033 30.002 30.300 -0.551 0.000 0.870 88 R HN 0.101 nan 8.270 nan 0.000 0.445 89 F N 0.200 120.140 119.950 -0.017 0.000 2.698 89 F HA 0.332 4.863 4.527 0.006 0.000 0.304 89 F C 0.347 176.139 175.800 -0.014 0.000 1.108 89 F CA -0.638 57.352 58.000 -0.016 0.000 1.263 89 F CB 0.169 39.156 39.000 -0.023 0.000 1.013 89 F HN 0.028 nan 8.300 nan 0.000 0.532 90 N N 1.282 120.034 118.700 0.086 0.000 2.681 90 N HA -0.237 4.506 4.740 0.006 0.000 0.250 90 N C -0.310 175.241 175.510 0.067 0.000 1.133 90 N CA 0.383 53.468 53.050 0.058 0.000 0.732 90 N CB -1.209 37.307 38.487 0.050 0.000 1.107 90 N HN 0.318 nan 8.380 nan 0.000 0.559 91 L N 0.096 121.369 121.223 0.083 0.000 2.525 91 L HA 0.042 4.386 4.340 0.006 0.000 0.278 91 L C 1.256 178.140 176.870 0.022 0.000 1.218 91 L CA 0.709 55.579 54.840 0.050 0.000 0.878 91 L CB 0.248 42.330 42.059 0.038 0.000 1.127 91 L HN 0.119 nan 8.230 nan 0.000 0.492 92 R N 0.558 121.069 120.500 0.017 0.000 2.854 92 R HA 0.358 4.701 4.340 0.006 0.000 0.271 92 R C -0.303 175.994 176.300 -0.005 0.000 0.996 92 R CA -0.727 55.380 56.100 0.012 0.000 0.961 92 R CB 2.017 32.340 30.300 0.037 0.000 1.182 92 R HN 0.678 nan 8.270 nan 0.000 0.479 93 T N -0.911 113.636 114.554 -0.011 0.000 2.916 93 T HA 0.324 4.677 4.350 0.006 0.000 0.303 93 T C 1.055 175.739 174.700 -0.027 0.000 1.025 93 T CA 1.046 63.129 62.100 -0.029 0.000 1.142 93 T CB 0.780 69.627 68.868 -0.034 0.000 0.947 93 T HN 0.790 nan 8.240 nan 0.000 0.544 94 G N 3.323 112.089 108.800 -0.056 0.000 2.339 94 G HA2 -0.190 3.773 3.960 0.006 0.000 0.209 94 G HA3 -0.190 3.773 3.960 0.006 0.000 0.209 94 G C -0.137 174.724 174.900 -0.064 0.000 1.015 94 G CA -0.083 44.978 45.100 -0.065 0.000 0.635 94 G HN 0.837 nan 8.290 nan 0.000 0.499 95 D N 2.577 122.944 120.400 -0.056 0.000 2.570 95 D HA 0.362 5.006 4.640 0.006 0.000 0.243 95 D C 0.628 176.857 176.300 -0.119 0.000 1.171 95 D CA 0.946 54.898 54.000 -0.081 0.000 0.879 95 D CB 0.703 41.465 40.800 -0.063 0.000 1.143 95 D HN 0.224 nan 8.370 nan 0.000 0.511 96 T N 3.849 118.294 114.554 -0.181 0.000 2.738 96 T HA 0.340 4.694 4.350 0.006 0.000 0.293 96 T C 0.718 175.231 174.700 -0.312 0.000 0.913 96 T CA -0.235 61.718 62.100 -0.244 0.000 1.103 96 T CB 0.164 68.807 68.868 -0.374 0.000 0.880 96 T HN 0.176 nan 8.240 nan 0.000 0.526 97 I N 2.326 122.767 120.570 -0.216 0.000 2.474 97 I HA 0.394 4.568 4.170 0.006 0.000 0.294 97 I C 0.335 176.340 176.117 -0.187 0.000 1.005 97 I CA -0.345 60.827 61.300 -0.212 0.000 1.113 97 I CB 2.007 39.913 38.000 -0.156 0.000 1.289 97 I HN 0.473 nan 8.210 nan 0.000 0.436 98 S N 2.712 118.285 115.700 -0.212 0.000 2.536 98 S HA 0.964 5.438 4.470 0.006 0.000 0.298 98 S C -0.180 174.313 174.600 -0.177 0.000 1.083 98 S CA -0.320 57.774 58.200 -0.176 0.000 0.995 98 S CB 1.919 65.004 63.200 -0.193 0.000 1.058 98 S HN 0.972 nan 8.310 nan 0.000 0.488 99 G N 2.001 110.708 108.800 -0.155 0.000 2.343 99 G HA2 0.198 4.162 3.960 0.006 0.000 0.289 99 G HA3 0.198 4.162 3.960 0.006 0.000 0.289 99 G C -2.047 172.811 174.900 -0.070 0.000 1.295 99 G CA -1.019 43.973 45.100 -0.179 0.000 0.869 99 G HN 0.609 nan 8.290 nan 0.000 0.522 100 K N 0.263 120.653 120.400 -0.017 0.000 2.412 100 K HA 0.425 4.748 4.320 0.006 0.000 0.281 100 K C 0.426 177.122 176.600 0.160 0.000 1.027 100 K CA 0.335 56.733 56.287 0.185 0.000 0.989 100 K CB 0.694 33.309 32.500 0.192 0.000 0.935 100 K HN 0.584 nan 8.250 nan 0.000 0.475 101 I N -0.772 119.926 120.570 0.213 0.000 3.170 101 I HA 0.649 4.822 4.170 0.006 0.000 0.312 101 I C -0.734 175.514 176.117 0.218 0.000 1.085 101 I CA -1.362 60.065 61.300 0.211 0.000 0.999 101 I CB 2.018 40.163 38.000 0.241 0.000 1.233 101 I HN 0.599 nan 8.210 nan 0.000 0.467 102 R N 0.636 121.263 120.500 0.211 0.000 2.668 102 R HA 0.688 5.032 4.340 0.006 0.000 0.272 102 R C -3.202 172.973 176.300 -0.208 0.000 1.019 102 R CA -1.747 54.396 56.100 0.072 0.000 0.894 102 R CB 0.951 31.270 30.300 0.033 0.000 1.228 102 R HN 0.289 nan 8.270 nan 0.000 0.460 103 P HA 0.092 nan 4.420 nan 0.000 0.269 103 P C -2.459 174.522 177.300 -0.532 0.000 1.211 103 P CA -0.941 61.602 63.100 -0.929 0.000 0.781 103 P CB -0.063 31.360 31.700 -0.462 0.000 0.877 104 P HA 0.177 nan 4.420 nan 0.000 0.282 104 P C -0.498 176.724 177.300 -0.131 0.000 1.262 104 P CA -0.082 62.901 63.100 -0.195 0.000 0.773 104 P CB 0.356 32.005 31.700 -0.085 0.000 0.879 105 K N 2.338 122.680 120.400 -0.097 0.000 2.469 105 K HA 0.031 4.354 4.320 0.006 0.000 0.274 105 K C 0.397 176.963 176.600 -0.057 0.000 0.983 105 K CA 0.021 56.267 56.287 -0.068 0.000 0.974 105 K CB 0.281 32.747 32.500 -0.056 0.000 0.913 105 K HN 0.471 nan 8.250 nan 0.000 0.493 106 E N 0.544 120.717 120.200 -0.044 0.000 2.465 106 E HA -0.074 4.280 4.350 0.006 0.000 0.260 106 E C 0.918 177.494 176.600 -0.039 0.000 0.980 106 E CA 0.780 57.158 56.400 -0.037 0.000 0.927 106 E CB 0.367 30.050 29.700 -0.029 0.000 0.934 106 E HN 0.897 nan 8.360 nan 0.000 0.459 107 G N 3.303 112.079 108.800 -0.040 0.000 2.232 107 G HA2 -0.258 3.705 3.960 0.006 0.000 0.226 107 G HA3 -0.258 3.705 3.960 0.006 0.000 0.226 107 G C 0.065 174.933 174.900 -0.054 0.000 0.996 107 G CA -0.167 44.907 45.100 -0.044 0.000 0.626 107 G HN 0.539 nan 8.290 nan 0.000 0.509 108 E N 0.080 120.245 120.200 -0.058 0.000 2.277 108 E HA 0.568 4.922 4.350 0.006 0.000 0.274 108 E C 0.992 177.568 176.600 -0.039 0.000 1.022 108 E CA -0.873 55.488 56.400 -0.064 0.000 0.853 108 E CB 1.523 31.175 29.700 -0.081 0.000 1.086 108 E HN 0.133 nan 8.360 nan 0.000 0.397 109 R N 1.611 122.097 120.500 -0.023 0.000 2.103 109 R HA 0.078 4.422 4.340 0.006 0.000 0.212 109 R C -0.079 176.156 176.300 -0.109 0.000 1.107 109 R CA 0.747 56.770 56.100 -0.129 0.000 1.025 109 R CB 0.367 30.535 30.300 -0.221 0.000 0.929 109 R HN 0.495 nan 8.270 nan 0.000 0.456 110 Y N -0.938 119.498 120.300 0.227 0.000 2.528 110 Y HA 0.297 4.850 4.550 0.005 0.000 0.335 110 Y C 0.086 176.172 175.900 0.310 0.000 1.093 110 Y CA -1.031 57.311 58.100 0.403 0.000 1.134 110 Y CB 0.807 39.581 38.460 0.524 0.000 1.253 110 Y HN -0.173 nan 8.280 nan 0.000 0.478 111 F N 1.347 121.493 119.950 0.327 0.000 2.595 111 F HA 0.302 4.833 4.527 0.006 0.000 0.359 111 F C 0.546 176.500 175.800 0.258 0.000 1.147 111 F CA 0.254 58.359 58.000 0.175 0.000 1.341 111 F CB 0.419 39.454 39.000 0.058 0.000 1.104 111 F HN 0.479 nan 8.300 nan 0.000 0.603 112 A N 3.687 126.694 122.820 0.312 0.000 2.371 112 A HA 0.587 4.910 4.320 0.006 0.000 0.311 112 A C -1.344 176.378 177.584 0.230 0.000 1.068 112 A CA -0.848 51.370 52.037 0.302 0.000 0.744 112 A CB 1.229 20.370 19.000 0.235 0.000 1.239 112 A HN 0.685 nan 8.150 nan 0.000 0.435 113 L N 2.930 124.268 121.223 0.190 0.000 2.500 113 L HA 0.161 4.505 4.340 0.006 0.000 0.272 113 L C 0.703 177.636 176.870 0.105 0.000 1.149 113 L CA 0.166 55.075 54.840 0.116 0.000 0.897 113 L CB 0.233 42.321 42.059 0.049 0.000 1.178 113 L HN 0.779 nan 8.230 nan 0.000 0.473 114 L N 4.593 125.876 121.223 0.099 0.000 2.071 114 L HA 0.216 4.560 4.340 0.006 0.000 0.201 114 L C 0.620 177.534 176.870 0.072 0.000 1.076 114 L CA 1.362 56.255 54.840 0.089 0.000 0.755 114 L CB -0.189 41.925 42.059 0.092 0.000 0.915 114 L HN 0.662 nan 8.230 nan 0.000 0.445 115 K N -1.296 119.134 120.400 0.050 0.000 2.443 115 K HA 0.461 4.784 4.320 0.006 0.000 0.252 115 K C -1.305 175.264 176.600 -0.050 0.000 0.933 115 K CA -0.695 55.607 56.287 0.025 0.000 0.792 115 K CB 2.535 35.053 32.500 0.030 0.000 1.185 115 K HN -0.266 nan 8.250 nan 0.000 0.425 116 V N 4.161 124.003 119.914 -0.121 0.000 2.415 116 V HA 0.011 4.135 4.120 0.006 0.000 0.267 116 V C 0.725 176.646 176.094 -0.288 0.000 1.042 116 V CA -0.082 62.042 62.300 -0.292 0.000 1.000 116 V CB 0.602 32.025 31.823 -0.666 0.000 1.015 116 V HN 0.758 nan 8.190 nan 0.000 0.478 117 N N 3.397 121.954 118.700 -0.238 0.000 2.387 117 N HA 0.082 4.825 4.740 0.006 0.000 0.176 117 N C 0.497 175.883 175.510 -0.206 0.000 1.022 117 N CA 0.488 53.414 53.050 -0.208 0.000 0.883 117 N CB 0.775 39.129 38.487 -0.222 0.000 1.019 117 N HN 0.805 nan 8.380 nan 0.000 0.435 118 E N -0.086 119.973 120.200 -0.234 0.000 2.335 118 E HA 0.351 4.705 4.350 0.006 0.000 0.280 118 E C -1.775 174.664 176.600 -0.268 0.000 0.918 118 E CA -0.388 55.883 56.400 -0.216 0.000 0.765 118 E CB 2.292 31.884 29.700 -0.180 0.000 1.218 118 E HN -0.302 nan 8.360 nan 0.000 0.425 119 V N 4.695 124.464 119.914 -0.242 0.000 2.487 119 V HA 0.309 4.433 4.120 0.006 0.000 0.298 119 V C -0.098 175.828 176.094 -0.280 0.000 1.028 119 V CA -0.852 61.299 62.300 -0.248 0.000 0.860 119 V CB 1.564 33.285 31.823 -0.169 0.000 0.991 119 V HN 0.885 nan 8.190 nan 0.000 0.427 120 N N 4.383 122.825 118.700 -0.431 0.000 2.721 120 N HA -0.253 4.490 4.740 0.006 0.000 0.249 120 N C 0.082 175.336 175.510 -0.427 0.000 1.072 120 N CA 1.139 53.868 53.050 -0.536 0.000 0.710 120 N CB -1.095 37.063 38.487 -0.548 0.000 0.993 120 N HN 0.863 nan 8.380 nan 0.000 0.547 121 F N -2.975 116.861 119.950 -0.191 0.000 3.074 121 F HA -0.271 4.260 4.527 0.007 0.000 0.289 121 F C 0.614 176.354 175.800 -0.099 0.000 0.863 121 F CA 0.972 58.891 58.000 -0.135 0.000 1.121 121 F CB -1.556 37.371 39.000 -0.121 0.000 1.169 121 F HN 0.213 nan 8.300 nan 0.000 0.570 122 D N -0.156 120.240 120.400 -0.006 0.000 2.579 122 D HA 0.337 4.981 4.640 0.006 0.000 0.257 122 D C -0.723 175.579 176.300 0.004 0.000 1.176 122 D CA -0.916 53.116 54.000 0.052 0.000 0.914 122 D CB 1.265 42.168 40.800 0.171 0.000 1.431 122 D HN -0.067 nan 8.370 nan 0.000 0.454 123 K N 1.888 122.303 120.400 0.024 0.000 2.472 123 K HA 0.092 4.416 4.320 0.006 0.000 0.280 123 K C -1.915 174.683 176.600 -0.004 0.000 1.028 123 K CA -0.881 55.407 56.287 0.002 0.000 1.045 123 K CB 0.219 32.734 32.500 0.026 0.000 0.902 123 K HN 0.222 nan 8.250 nan 0.000 0.478 124 P HA -0.147 nan 4.420 nan 0.000 0.224 124 P C 0.487 177.867 177.300 0.133 0.000 1.142 124 P CA 1.123 64.142 63.100 -0.135 0.000 0.778 124 P CB 0.252 31.656 31.700 -0.494 0.000 0.764 125 E N -1.323 118.966 120.200 0.149 0.000 2.479 125 E HA 0.087 4.441 4.350 0.006 0.000 0.193 125 E C 0.235 176.900 176.600 0.107 0.000 1.049 125 E CA 0.315 56.819 56.400 0.174 0.000 0.870 125 E CB -0.059 29.719 29.700 0.131 0.000 0.944 125 E HN 0.379 nan 8.360 nan 0.000 0.492 130 K N 1.442 121.810 120.400 -0.054 0.000 2.472 130 K HA 0.162 4.485 4.320 0.006 0.000 0.280 130 K C 0.739 177.325 176.600 -0.024 0.000 1.028 130 K CA 0.218 56.490 56.287 -0.025 0.000 1.045 130 K CB 1.135 33.620 32.500 -0.025 0.000 0.902 130 K HN 0.455 nan 8.250 nan 0.000 0.478 131 I N 3.550 124.129 120.570 0.017 0.000 2.892 131 I HA -0.192 3.982 4.170 0.006 0.000 0.287 131 I C 1.580 177.656 176.117 -0.069 0.000 1.205 131 I CA 0.192 61.511 61.300 0.032 0.000 1.409 131 I CB 0.579 38.689 38.000 0.184 0.000 1.367 131 I HN 0.692 nan 8.210 nan 0.000 0.597 132 L N 6.029 127.079 121.223 -0.288 0.000 2.081 132 L HA -0.233 4.111 4.340 0.006 0.000 0.212 132 L C 1.556 178.219 176.870 -0.345 0.000 1.080 132 L CA 2.088 56.666 54.840 -0.436 0.000 0.754 132 L CB -0.320 41.327 42.059 -0.686 0.000 0.893 132 L HN 0.619 nan 8.230 nan 0.000 0.433 133 F N 0.003 119.943 119.950 -0.017 0.000 2.748 133 F HA -0.034 4.496 4.527 0.007 0.000 0.299 133 F C 1.847 177.639 175.800 -0.013 0.000 1.154 133 F CA 0.661 58.653 58.000 -0.015 0.000 1.446 133 F CB -0.332 38.662 39.000 -0.011 0.000 1.112 133 F HN 0.319 nan 8.300 nan 0.000 0.584 134 E N -1.082 119.191 120.200 0.121 0.000 2.693 134 E HA 0.152 4.505 4.350 0.006 0.000 0.214 134 E C -0.381 176.231 176.600 0.020 0.000 0.990 134 E CA -0.325 56.116 56.400 0.069 0.000 1.047 134 E CB -0.202 29.540 29.700 0.069 0.000 1.039 134 E HN 0.149 nan 8.360 nan 0.000 0.475 135 N N 1.550 120.244 118.700 -0.010 0.000 2.467 135 N HA 0.257 5.001 4.740 0.006 0.000 0.262 135 N C -0.222 175.275 175.510 -0.021 0.000 1.234 135 N CA -0.131 52.902 53.050 -0.028 0.000 0.952 135 N CB 1.207 39.660 38.487 -0.057 0.000 1.158 135 N HN 0.147 nan 8.380 nan 0.000 0.463 136 L N 0.720 121.931 121.223 -0.021 0.000 2.334 136 L HA 0.264 4.608 4.340 0.006 0.000 0.277 136 L C 0.399 177.254 176.870 -0.024 0.000 1.075 136 L CA -0.305 54.525 54.840 -0.016 0.000 0.804 136 L CB 0.903 42.955 42.059 -0.012 0.000 1.174 136 L HN 0.364 nan 8.230 nan 0.000 0.438 137 T N 3.211 117.753 114.554 -0.021 0.000 2.910 137 T HA 0.343 4.697 4.350 0.006 0.000 0.323 137 T C -2.199 172.487 174.700 -0.024 0.000 1.091 137 T CA -1.022 61.061 62.100 -0.028 0.000 0.960 137 T CB 0.717 69.569 68.868 -0.026 0.000 1.024 137 T HN 0.291 nan 8.240 nan 0.000 0.509 138 P HA 0.350 nan 4.420 nan 0.000 0.278 138 P C 0.632 177.916 177.300 -0.027 0.000 1.266 138 P CA -0.717 62.370 63.100 -0.022 0.000 0.807 138 P CB 0.761 32.449 31.700 -0.020 0.000 1.094 139 L N -0.622 120.588 121.223 -0.021 0.000 2.700 139 L HA -0.046 4.298 4.340 0.006 0.000 0.240 139 L C 1.652 178.506 176.870 -0.027 0.000 1.162 139 L CA 1.197 56.023 54.840 -0.022 0.000 0.874 139 L CB -2.022 40.029 42.059 -0.013 0.000 1.001 139 L HN 0.694 nan 8.230 nan 0.000 0.447 140 H N -2.059 116.993 119.070 -0.029 0.000 2.781 140 H HA -0.239 4.321 4.556 0.006 0.000 0.301 140 H C 1.621 176.931 175.328 -0.030 0.000 1.124 140 H CA 0.943 56.970 56.048 -0.034 0.000 1.154 140 H CB -1.908 27.826 29.762 -0.047 0.000 1.355 140 H HN 0.573 nan 8.280 nan 0.000 0.385 141 A N 0.120 122.927 122.820 -0.021 0.000 2.044 141 A HA 0.180 4.504 4.320 0.006 0.000 0.213 141 A C 1.439 179.016 177.584 -0.012 0.000 1.169 141 A CA 0.805 52.833 52.037 -0.016 0.000 0.724 141 A CB -0.038 18.957 19.000 -0.008 0.000 0.840 141 A HN 1.206 nan 8.150 nan 0.000 0.463 142 N N 0.590 119.284 118.700 -0.010 0.000 2.441 142 N HA 0.204 4.947 4.740 0.006 0.000 0.251 142 N C -0.119 175.384 175.510 -0.010 0.000 1.242 142 N CA 1.020 54.066 53.050 -0.006 0.000 0.898 142 N CB 0.450 38.935 38.487 -0.003 0.000 1.100 142 N HN 0.475 nan 8.380 nan 0.000 0.443 143 S N -0.285 115.413 115.700 -0.004 0.000 3.600 143 S HA -0.209 4.265 4.470 0.006 0.000 0.695 143 S C -0.474 174.116 174.600 -0.018 0.000 0.535 143 S CA -0.160 58.038 58.200 -0.005 0.000 1.453 143 S CB -0.698 62.496 63.200 -0.010 0.000 0.928 143 S HN 1.078 nan 8.310 nan 0.000 1.029 144 R N 4.399 124.898 120.500 -0.001 0.000 2.357 144 R HA 0.694 5.037 4.340 0.006 0.000 0.296 144 R C -0.299 175.984 176.300 -0.028 0.000 1.052 144 R CA -0.441 55.655 56.100 -0.006 0.000 0.988 144 R CB 0.566 30.880 30.300 0.023 0.000 1.025 144 R HN 0.597 nan 8.270 nan 0.000 0.469 145 L N 5.083 126.238 121.223 -0.113 0.000 2.270 145 L HA 0.479 4.823 4.340 0.006 0.000 0.286 145 L C 0.523 177.418 176.870 0.041 0.000 1.059 145 L CA -0.452 54.201 54.840 -0.312 0.000 0.839 145 L CB 0.937 42.715 42.059 -0.468 0.000 1.221 145 L HN 0.534 nan 8.230 nan 0.000 0.431 146 R N 3.295 123.994 120.500 0.332 0.000 2.459 146 R HA 0.604 4.948 4.340 0.006 0.000 0.281 146 R C -0.277 176.170 176.300 0.245 0.000 1.050 146 R CA -0.202 56.037 56.100 0.233 0.000 1.055 146 R CB 0.851 31.250 30.300 0.165 0.000 1.045 146 R HN 0.484 nan 8.270 nan 0.000 0.495 153 S N 0.596 116.270 115.700 -0.043 0.000 2.655 153 S HA 0.441 4.914 4.470 0.006 0.000 0.265 153 S C 1.916 176.500 174.600 -0.027 0.000 1.240 153 S CA 0.574 58.755 58.200 -0.031 0.000 0.986 153 S CB 1.301 64.483 63.200 -0.031 0.000 0.985 153 S HN 0.632 nan 8.310 nan 0.000 0.562 154 T N -1.117 113.427 114.554 -0.018 0.000 3.055 154 T HA 0.076 4.430 4.350 0.006 0.000 0.265 154 T C 1.226 175.922 174.700 -0.006 0.000 1.111 154 T CA 0.689 62.783 62.100 -0.009 0.000 1.118 154 T CB -0.245 68.621 68.868 -0.003 0.000 0.909 154 T HN 0.567 nan 8.240 nan 0.000 0.501 155 E N 1.249 121.441 120.200 -0.014 0.000 2.204 155 E HA -0.126 4.228 4.350 0.006 0.000 0.195 155 E C 1.464 178.055 176.600 -0.016 0.000 0.990 155 E CA 0.975 57.367 56.400 -0.013 0.000 0.821 155 E CB -0.162 29.526 29.700 -0.020 0.000 0.750 155 E HN 0.521 nan 8.360 nan 0.000 0.477 156 D N -0.641 119.742 120.400 -0.030 0.000 2.363 156 D HA -0.012 4.632 4.640 0.006 0.000 0.226 156 D C 1.371 177.664 176.300 -0.013 0.000 1.020 156 D CA 0.165 54.143 54.000 -0.037 0.000 0.892 156 D CB 0.190 40.950 40.800 -0.067 0.000 0.900 156 D HN 0.125 nan 8.370 nan 0.000 0.531 157 L N -0.820 120.404 121.223 0.001 0.000 2.095 157 L HA -0.081 4.262 4.340 0.006 0.000 0.204 157 L C 2.347 179.237 176.870 0.032 0.000 1.080 157 L CA 0.914 55.763 54.840 0.015 0.000 0.759 157 L CB -0.299 41.771 42.059 0.019 0.000 0.914 157 L HN 0.046 nan 8.230 nan 0.000 0.439 158 T N -0.358 114.219 114.554 0.038 0.000 2.652 158 T HA -0.238 4.115 4.350 0.006 0.000 0.267 158 T C 1.803 176.529 174.700 0.043 0.000 1.039 158 T CA 1.568 63.698 62.100 0.051 0.000 1.153 158 T CB -0.196 68.704 68.868 0.052 0.000 0.863 158 T HN 0.462 nan 8.240 nan 0.000 0.428 159 A N 0.752 123.588 122.820 0.028 0.000 2.067 159 A HA -0.023 4.300 4.320 0.006 0.000 0.219 159 A C 2.305 179.907 177.584 0.029 0.000 1.158 159 A CA 1.227 53.279 52.037 0.025 0.000 0.661 159 A CB -0.332 18.672 19.000 0.006 0.000 0.801 159 A HN 0.412 nan 8.150 nan 0.000 0.452 160 R N -1.157 119.360 120.500 0.030 0.000 2.140 160 R HA 0.054 4.398 4.340 0.006 0.000 0.213 160 R C 1.905 178.242 176.300 0.061 0.000 1.059 160 R CA 0.988 57.109 56.100 0.036 0.000 1.000 160 R CB -0.147 30.168 30.300 0.025 0.000 0.910 160 R HN 0.368 nan 8.270 nan 0.000 0.455 161 V N 1.386 121.345 119.914 0.074 0.000 2.358 161 V HA -0.230 3.893 4.120 0.006 0.000 0.246 161 V C 2.219 178.377 176.094 0.107 0.000 1.047 161 V CA 1.504 63.876 62.300 0.121 0.000 1.035 161 V CB -0.408 31.492 31.823 0.128 0.000 0.658 161 V HN 0.236 nan 8.190 nan 0.000 0.452 162 L N 0.010 121.272 121.223 0.065 0.000 1.990 162 L HA -0.265 4.079 4.340 0.006 0.000 0.213 162 L C 2.378 179.261 176.870 0.021 0.000 1.072 162 L CA 2.102 56.963 54.840 0.036 0.000 0.755 162 L CB -0.625 41.455 42.059 0.034 0.000 0.889 162 L HN 0.304 nan 8.230 nan 0.000 0.432 163 D N -0.787 119.633 120.400 0.033 0.000 2.228 163 D HA -0.167 4.476 4.640 0.006 0.000 0.203 163 D C 2.126 178.437 176.300 0.017 0.000 0.988 163 D CA 1.199 55.214 54.000 0.025 0.000 0.864 163 D CB 0.046 40.867 40.800 0.035 0.000 0.928 163 D HN 0.320 nan 8.370 nan 0.000 0.469 164 L N -0.681 120.571 121.223 0.049 0.000 2.286 164 L HA 0.185 4.529 4.340 0.006 0.000 0.203 164 L C 2.406 179.275 176.870 -0.003 0.000 1.068 164 L CA 0.611 55.494 54.840 0.072 0.000 0.811 164 L CB -0.263 41.906 42.059 0.185 0.000 0.989 164 L HN -0.120 nan 8.230 nan 0.000 0.467 165 A N -0.065 122.728 122.820 -0.044 0.000 1.897 165 A HA -0.053 4.270 4.320 0.006 0.000 0.215 165 A C 1.217 178.626 177.584 -0.290 0.000 1.181 165 A CA 1.500 53.306 52.037 -0.384 0.000 0.620 165 A CB -0.185 18.665 19.000 -0.249 0.000 0.821 165 A HN 0.454 nan 8.150 nan 0.000 0.443 166 S N -1.508 114.109 115.700 -0.139 0.000 2.769 166 S HA 0.351 4.825 4.470 0.006 0.000 0.150 166 S C -3.249 171.320 174.600 -0.050 0.000 1.034 166 S CA -1.180 56.961 58.200 -0.097 0.000 1.096 166 S CB 0.657 63.816 63.200 -0.068 0.000 1.567 166 S HN 0.164 nan 8.310 nan 0.000 0.435 167 P HA 0.380 nan 4.420 nan 0.000 0.269 167 P C -0.452 176.834 177.300 -0.024 0.000 1.215 167 P CA -0.260 62.823 63.100 -0.028 0.000 0.780 167 P CB 0.704 32.384 31.700 -0.033 0.000 0.898 168 I N 0.681 121.240 120.570 -0.019 0.000 2.474 168 I HA 0.517 4.690 4.170 0.006 0.000 0.294 168 I C 0.894 176.982 176.117 -0.047 0.000 1.005 168 I CA -0.435 60.847 61.300 -0.029 0.000 1.113 168 I CB 2.114 40.099 38.000 -0.025 0.000 1.289 168 I HN 0.369 nan 8.210 nan 0.000 0.436 169 G N 4.010 112.780 108.800 -0.049 0.000 2.568 169 G HA2 0.550 4.513 3.960 0.006 0.000 0.313 169 G HA3 0.550 4.513 3.960 0.006 0.000 0.313 169 G C -0.749 174.108 174.900 -0.072 0.000 1.227 169 G CA -0.887 44.177 45.100 -0.059 0.000 0.979 169 G HN 0.506 nan 8.290 nan 0.000 0.486 170 R N -0.123 120.332 120.500 -0.075 0.000 2.446 170 R HA 0.386 4.730 4.340 0.006 0.000 0.325 170 R C 1.139 177.404 176.300 -0.058 0.000 0.997 170 R CA 1.455 57.512 56.100 -0.071 0.000 1.010 170 R CB 0.313 30.576 30.300 -0.062 0.000 0.946 170 R HN 1.139 nan 8.270 nan 0.000 0.422 171 G N 1.795 110.559 108.800 -0.060 0.000 2.154 171 G HA2 -0.206 3.758 3.960 0.006 0.000 0.186 171 G HA3 -0.206 3.758 3.960 0.006 0.000 0.186 171 G C 0.026 174.883 174.900 -0.072 0.000 1.000 171 G CA -0.675 44.387 45.100 -0.064 0.000 0.664 171 G HN 0.468 nan 8.290 nan 0.000 0.513 172 Q N -0.277 119.486 119.800 -0.063 0.000 2.421 172 Q HA 0.344 4.688 4.340 0.006 0.000 0.255 172 Q C 0.491 176.436 176.000 -0.092 0.000 1.013 172 Q CA 0.110 55.875 55.803 -0.063 0.000 0.895 172 Q CB 0.889 29.605 28.738 -0.038 0.000 1.271 172 Q HN 0.452 nan 8.270 nan 0.000 0.460 173 R N 0.599 121.017 120.500 -0.136 0.000 2.396 173 R HA 0.419 4.762 4.340 0.006 0.000 0.292 173 R C -0.572 175.668 176.300 -0.099 0.000 1.240 173 R CA -0.155 55.772 56.100 -0.289 0.000 1.270 173 R CB 0.361 30.348 30.300 -0.521 0.000 1.108 173 R HN 0.667 nan 8.270 nan 0.000 0.573 174 G N 2.685 111.543 108.800 0.097 0.000 2.356 174 G HA2 0.426 4.389 3.960 0.006 0.000 0.322 174 G HA3 0.426 4.389 3.960 0.006 0.000 0.322 174 G C -1.467 173.632 174.900 0.333 0.000 1.125 174 G CA -0.471 44.736 45.100 0.177 0.000 0.885 174 G HN 0.288 nan 8.290 nan 0.000 0.467 175 L N 2.625 124.001 121.223 0.254 0.000 2.280 175 L HA 0.506 4.849 4.340 0.006 0.000 0.287 175 L C -0.091 176.789 176.870 0.016 0.000 1.023 175 L CA -1.057 53.878 54.840 0.158 0.000 0.819 175 L CB 1.216 43.393 42.059 0.195 0.000 1.212 175 L HN 0.403 nan 8.230 nan 0.000 0.420 176 I N 5.536 126.086 120.570 -0.033 0.000 2.291 176 I HA 0.214 4.387 4.170 0.006 0.000 0.290 176 I C -0.362 175.652 176.117 -0.172 0.000 1.050 176 I CA -0.557 60.689 61.300 -0.089 0.000 1.245 176 I CB 1.095 39.067 38.000 -0.047 0.000 1.405 176 I HN 0.189 nan 8.210 nan 0.000 0.478 177 V N 6.562 126.299 119.914 -0.296 0.000 2.353 177 V HA 0.576 4.699 4.120 0.006 0.000 0.264 177 V C 0.443 176.363 176.094 -0.290 0.000 1.049 177 V CA -0.364 61.695 62.300 -0.402 0.000 0.896 177 V CB 0.710 32.126 31.823 -0.679 0.000 1.025 177 V HN 0.783 nan 8.190 nan 0.000 0.475 178 A N 8.140 130.819 122.820 -0.236 0.000 2.375 178 A HA 0.925 5.248 4.320 0.006 0.000 0.295 178 A C -2.877 174.628 177.584 -0.132 0.000 1.066 178 A CA -1.599 50.352 52.037 -0.142 0.000 0.722 178 A CB 2.050 20.991 19.000 -0.097 0.000 1.206 178 A HN 0.568 nan 8.150 nan 0.000 0.435 179 P HA 0.549 nan 4.420 nan 0.000 0.281 179 P C -2.876 174.396 177.300 -0.045 0.000 1.281 179 P CA -1.917 61.138 63.100 -0.075 0.000 0.811 179 P CB -0.188 31.477 31.700 -0.058 0.000 1.154 180 P HA 0.073 nan 4.420 nan 0.000 0.268 180 P C -0.298 177.005 177.300 0.006 0.000 1.205 180 P CA 0.220 63.308 63.100 -0.019 0.000 0.771 180 P CB -0.054 31.633 31.700 -0.022 0.000 0.858 181 K N 0.614 121.028 120.400 0.024 0.000 3.150 181 K HA -0.196 4.127 4.320 0.006 0.000 0.267 181 K C 0.262 176.935 176.600 0.123 0.000 1.028 181 K CA 0.806 57.134 56.287 0.068 0.000 0.753 181 K CB -2.323 30.214 32.500 0.061 0.000 1.288 181 K HN 0.601 nan 8.250 nan 0.000 0.473 182 A N -0.032 122.853 122.820 0.108 0.000 2.503 182 A HA 0.491 4.815 4.320 0.006 0.000 0.263 182 A C 1.255 178.992 177.584 0.255 0.000 1.258 182 A CA 0.808 52.916 52.037 0.118 0.000 0.936 182 A CB 0.455 19.467 19.000 0.021 0.000 1.070 182 A HN 1.006 nan 8.150 nan 0.000 0.522 183 G N 0.754 109.722 108.800 0.279 0.000 2.182 183 G HA2 -0.301 3.663 3.960 0.006 0.000 0.248 183 G HA3 -0.301 3.663 3.960 0.006 0.000 0.248 183 G C 0.962 175.931 174.900 0.114 0.000 1.042 183 G CA 0.713 45.953 45.100 0.234 0.000 0.775 183 G HN 0.585 nan 8.290 nan 0.000 0.501 184 K N -0.434 120.005 120.400 0.065 0.000 2.032 184 K HA -0.129 4.195 4.320 0.006 0.000 0.209 184 K C 2.312 178.922 176.600 0.017 0.000 1.048 184 K CA 2.130 58.432 56.287 0.024 0.000 0.927 184 K CB -0.440 32.057 32.500 -0.005 0.000 0.712 184 K HN 0.339 nan 8.250 nan 0.000 0.441 185 T N 1.493 116.054 114.554 0.011 0.000 2.737 185 T HA -0.092 4.261 4.350 0.006 0.000 0.265 185 T C 1.934 176.635 174.700 0.002 0.000 1.038 185 T CA 1.621 63.722 62.100 0.002 0.000 1.144 185 T CB -0.089 68.776 68.868 -0.005 0.000 0.866 185 T HN 0.253 nan 8.240 nan 0.000 0.434 186 M N 0.217 119.814 119.600 -0.005 0.000 2.159 186 M HA -0.052 4.432 4.480 0.006 0.000 0.263 186 M C 2.259 178.567 176.300 0.013 0.000 1.063 186 M CA 1.205 56.497 55.300 -0.013 0.000 1.110 186 M CB -0.417 32.152 32.600 -0.052 0.000 1.374 186 M HN 0.192 nan 8.290 nan 0.000 0.411 187 L N 0.669 121.912 121.223 0.034 0.000 1.989 187 L HA -0.219 4.125 4.340 0.006 0.000 0.211 187 L C 2.105 178.993 176.870 0.029 0.000 1.071 187 L CA 1.886 56.750 54.840 0.040 0.000 0.749 187 L CB -0.564 41.523 42.059 0.047 0.000 0.890 187 L HN 0.211 nan 8.230 nan 0.000 0.431 188 L N -1.006 120.231 121.223 0.023 0.000 2.017 188 L HA -0.273 4.071 4.340 0.006 0.000 0.208 188 L C 2.674 179.558 176.870 0.025 0.000 1.073 188 L CA 1.660 56.514 54.840 0.024 0.000 0.745 188 L CB -0.541 41.529 42.059 0.019 0.000 0.894 188 L HN 0.376 nan 8.230 nan 0.000 0.432 189 Q N -0.676 119.135 119.800 0.017 0.000 2.152 189 Q HA -0.255 4.088 4.340 0.006 0.000 0.206 189 Q C 2.047 178.059 176.000 0.020 0.000 0.985 189 Q CA 1.654 57.467 55.803 0.016 0.000 0.863 189 Q CB -0.305 28.435 28.738 0.005 0.000 0.904 189 Q HN 0.463 nan 8.270 nan 0.000 0.422 190 N N 0.757 119.469 118.700 0.020 0.000 2.080 190 N HA -0.129 4.614 4.740 0.006 0.000 0.189 190 N C 1.745 177.274 175.510 0.033 0.000 1.036 190 N CA 1.139 54.202 53.050 0.022 0.000 0.846 190 N CB -0.043 38.458 38.487 0.023 0.000 1.015 190 N HN 0.162 nan 8.380 nan 0.000 0.423 191 I N 1.667 122.259 120.570 0.038 0.000 2.151 191 I HA -0.282 3.892 4.170 0.006 0.000 0.243 191 I C 2.479 178.631 176.117 0.058 0.000 1.080 191 I CA 1.368 62.697 61.300 0.048 0.000 1.339 191 I CB -0.406 37.620 38.000 0.043 0.000 1.039 191 I HN 0.124 nan 8.210 nan 0.000 0.409 192 A N -0.000 122.850 122.820 0.050 0.000 1.859 192 A HA -0.330 3.994 4.320 0.006 0.000 0.217 192 A C 2.285 179.906 177.584 0.062 0.000 1.198 192 A CA 2.115 54.184 52.037 0.053 0.000 0.629 192 A CB -0.915 18.110 19.000 0.042 0.000 0.830 192 A HN 0.470 nan 8.150 nan 0.000 0.446 193 Q N -0.893 118.938 119.800 0.053 0.000 2.112 193 Q HA -0.170 4.173 4.340 0.006 0.000 0.206 193 Q C 2.489 178.539 176.000 0.082 0.000 0.987 193 Q CA 1.873 57.712 55.803 0.060 0.000 0.858 193 Q CB -0.254 28.508 28.738 0.039 0.000 0.905 193 Q HN 0.654 nan 8.270 nan 0.000 0.420 194 S N -0.160 115.582 115.700 0.070 0.000 2.368 194 S HA -0.073 4.400 4.470 0.006 0.000 0.224 194 S C 1.803 176.493 174.600 0.149 0.000 1.029 194 S CA 0.723 58.970 58.200 0.078 0.000 0.988 194 S CB -0.112 63.125 63.200 0.062 0.000 0.838 194 S HN 0.298 nan 8.310 nan 0.000 0.462 195 I N 1.339 122.007 120.570 0.164 0.000 2.286 195 I HA -0.171 4.003 4.170 0.006 0.000 0.248 195 I C 2.656 178.875 176.117 0.171 0.000 1.115 195 I CA 1.062 62.494 61.300 0.220 0.000 1.392 195 I CB -0.446 37.637 38.000 0.139 0.000 1.065 195 I HN 0.336 nan 8.210 nan 0.000 0.418 196 A N 0.217 123.110 122.820 0.121 0.000 1.858 196 A HA -0.285 4.039 4.320 0.006 0.000 0.216 196 A C 2.303 179.942 177.584 0.091 0.000 1.190 196 A CA 1.606 53.697 52.037 0.089 0.000 0.617 196 A CB -1.108 17.935 19.000 0.071 0.000 0.827 196 A HN 0.529 nan 8.150 nan 0.000 0.443 197 Y N 0.600 120.892 120.300 -0.014 0.000 2.133 197 Y HA -0.222 4.332 4.550 0.006 0.000 0.287 197 Y C 2.367 178.213 175.900 -0.089 0.000 1.134 197 Y CA 2.070 60.147 58.100 -0.040 0.000 1.133 197 Y CB -0.107 38.333 38.460 -0.034 0.000 0.987 197 Y HN 0.319 nan 8.280 nan 0.000 0.502 198 N N -0.956 117.887 118.700 0.238 0.000 2.207 198 N HA -0.085 4.659 4.740 0.006 0.000 0.182 198 N C -0.155 175.122 175.510 -0.388 0.000 1.020 198 N CA 1.292 54.282 53.050 -0.099 0.000 0.858 198 N CB -0.162 38.103 38.487 -0.371 0.000 0.991 198 N HN 0.397 nan 8.380 nan 0.000 0.427 199 H N -0.516 118.599 119.070 0.075 0.000 2.355 199 H HA 0.258 4.818 4.556 0.006 0.000 0.232 199 H C -1.789 173.547 175.328 0.013 0.000 1.422 199 H CA -1.285 54.784 56.048 0.034 0.000 1.261 199 H CB 1.121 30.902 29.762 0.032 0.000 1.595 199 H HN 0.241 nan 8.280 nan 0.000 0.529 200 P HA -0.057 nan 4.420 nan 0.000 0.245 200 P C 0.709 178.016 177.300 0.012 0.000 1.212 200 P CA 0.599 63.709 63.100 0.018 0.000 0.774 200 P CB 0.152 31.832 31.700 -0.033 0.000 0.999 201 D N -1.329 119.091 120.400 0.033 0.000 2.323 201 D HA -0.052 4.592 4.640 0.006 0.000 0.209 201 D C 0.253 176.558 176.300 0.008 0.000 0.973 201 D CA 0.039 54.047 54.000 0.013 0.000 0.874 201 D CB -0.692 40.123 40.800 0.025 0.000 0.930 201 D HN 0.023 nan 8.370 nan 0.000 0.521 202 C N 0.748 120.066 119.300 0.030 0.000 2.459 202 C HA 0.480 4.943 4.460 0.006 0.000 0.374 202 C C 0.573 175.564 174.990 0.002 0.000 1.241 202 C CA -1.156 57.870 59.018 0.012 0.000 2.352 202 C CB 1.260 29.010 27.740 0.017 0.000 2.490 202 C HN 0.132 nan 8.230 nan 0.000 0.583 203 V N 3.949 123.860 119.914 -0.006 0.000 2.427 203 V HA 0.163 4.286 4.120 0.006 0.000 0.268 203 V C 0.032 176.136 176.094 0.017 0.000 1.046 203 V CA 0.003 62.302 62.300 -0.003 0.000 0.970 203 V CB 0.681 32.503 31.823 -0.002 0.000 1.001 203 V HN 0.616 nan 8.190 nan 0.000 0.476 204 L N 7.753 128.991 121.223 0.024 0.000 2.265 204 L HA 0.584 4.927 4.340 0.006 0.000 0.289 204 L C -0.226 176.673 176.870 0.048 0.000 1.033 204 L CA 0.110 54.972 54.840 0.037 0.000 0.814 204 L CB 1.038 43.121 42.059 0.041 0.000 1.203 204 L HN 0.610 nan 8.230 nan 0.000 0.423 205 M N 5.834 125.470 119.600 0.060 0.000 2.078 205 M HA 0.393 4.876 4.480 0.006 0.000 0.320 205 M C -0.969 175.383 176.300 0.086 0.000 0.969 205 M CA -0.639 54.709 55.300 0.080 0.000 0.929 205 M CB 1.832 34.491 32.600 0.097 0.000 1.504 205 M HN 0.228 nan 8.290 nan 0.000 0.419 206 V N 4.825 124.785 119.914 0.076 0.000 2.364 206 V HA 0.336 4.460 4.120 0.006 0.000 0.272 206 V C -0.607 175.536 176.094 0.082 0.000 1.036 206 V CA -0.629 61.714 62.300 0.071 0.000 0.880 206 V CB 1.519 33.372 31.823 0.050 0.000 0.991 206 V HN 0.593 nan 8.190 nan 0.000 0.460 207 L N 7.623 128.903 121.223 0.095 0.000 2.280 207 L HA 0.572 4.916 4.340 0.006 0.000 0.287 207 L C -0.677 176.226 176.870 0.056 0.000 1.023 207 L CA 0.115 55.014 54.840 0.098 0.000 0.819 207 L CB 1.142 43.292 42.059 0.152 0.000 1.212 207 L HN 0.487 nan 8.230 nan 0.000 0.420 208 L N 6.664 127.915 121.223 0.046 0.000 2.294 208 L HA 0.346 4.689 4.340 0.006 0.000 0.283 208 L C 0.396 177.285 176.870 0.032 0.000 1.015 208 L CA -0.568 54.288 54.840 0.027 0.000 0.831 208 L CB 1.605 43.681 42.059 0.027 0.000 1.217 208 L HN 0.626 nan 8.230 nan 0.000 0.420 209 I N 1.479 122.048 120.570 -0.001 0.000 2.641 209 I HA -0.015 4.159 4.170 0.006 0.000 0.232 209 I C 1.069 177.186 176.117 -0.001 0.000 1.060 209 I CA 1.138 62.434 61.300 -0.006 0.000 1.417 209 I CB -0.111 37.831 38.000 -0.098 0.000 1.227 209 I HN 0.621 nan 8.210 nan 0.000 0.434 210 D N 1.704 122.053 120.400 -0.085 0.000 3.179 210 D HA 0.101 4.745 4.640 0.006 0.000 0.267 210 D C 0.189 176.552 176.300 0.104 0.000 1.348 210 D CA 0.015 53.964 54.000 -0.085 0.000 0.897 210 D CB 0.104 40.780 40.800 -0.207 0.000 1.062 210 D HN 0.151 nan 8.370 nan 0.000 0.494 211 E N 0.106 120.384 120.200 0.129 0.000 2.280 211 E HA 0.348 4.702 4.350 0.006 0.000 0.261 211 E C 0.330 177.067 176.600 0.228 0.000 1.088 211 E CA -0.574 55.908 56.400 0.136 0.000 0.915 211 E CB 1.385 31.125 29.700 0.067 0.000 1.141 211 E HN 0.211 nan 8.360 nan 0.000 0.433 212 R N 1.125 121.751 120.500 0.210 0.000 2.410 212 R HA 0.162 4.506 4.340 0.006 0.000 0.288 212 R C -1.690 174.650 176.300 0.066 0.000 1.051 212 R CA -1.625 54.613 56.100 0.229 0.000 1.021 212 R CB 0.354 30.785 30.300 0.218 0.000 1.032 212 R HN 0.216 nan 8.270 nan 0.000 0.481 213 P HA -0.242 nan 4.420 nan 0.000 0.215 213 P C 1.046 178.340 177.300 -0.009 0.000 1.153 213 P CA 1.249 64.325 63.100 -0.041 0.000 0.853 213 P CB 0.181 31.837 31.700 -0.073 0.000 0.788 214 E N 0.457 120.663 120.200 0.011 0.000 2.106 214 E HA -0.224 4.129 4.350 0.006 0.000 0.192 214 E C 1.778 178.384 176.600 0.010 0.000 0.984 214 E CA 1.313 57.719 56.400 0.010 0.000 0.806 214 E CB -0.894 28.817 29.700 0.017 0.000 0.750 214 E HN 0.125 nan 8.360 nan 0.000 0.458 215 E N 1.056 121.269 120.200 0.022 0.000 2.085 215 E HA -0.126 4.227 4.350 0.006 0.000 0.194 215 E C 2.202 178.809 176.600 0.011 0.000 0.994 215 E CA 1.490 57.902 56.400 0.019 0.000 0.801 215 E CB -0.220 29.500 29.700 0.033 0.000 0.743 215 E HN 0.197 nan 8.360 nan 0.000 0.453 216 V N 0.353 120.272 119.914 0.008 0.000 2.295 216 V HA -0.290 3.834 4.120 0.006 0.000 0.246 216 V C 2.476 178.567 176.094 -0.004 0.000 1.049 216 V CA 2.283 64.583 62.300 0.001 0.000 1.024 216 V CB -1.314 30.503 31.823 -0.010 0.000 0.648 216 V HN 0.534 nan 8.190 nan 0.000 0.447 217 T N -1.662 112.888 114.554 -0.008 0.000 3.023 217 T HA -0.162 4.192 4.350 0.006 0.000 0.266 217 T C 1.697 176.393 174.700 -0.007 0.000 1.093 217 T CA 1.372 63.466 62.100 -0.010 0.000 1.129 217 T CB -0.214 68.646 68.868 -0.013 0.000 0.899 217 T HN 0.640 nan 8.240 nan 0.000 0.491 218 E N 0.582 120.780 120.200 -0.004 0.000 2.051 218 E HA -0.180 4.174 4.350 0.006 0.000 0.192 218 E C 2.158 178.757 176.600 -0.002 0.000 0.991 218 E CA 1.199 57.596 56.400 -0.004 0.000 0.799 218 E CB -0.275 29.422 29.700 -0.004 0.000 0.748 218 E HN 0.436 nan 8.360 nan 0.000 0.449 219 M N 0.764 120.364 119.600 0.001 0.000 2.099 219 M HA -0.152 4.331 4.480 0.006 0.000 0.262 219 M C 2.140 178.442 176.300 0.003 0.000 1.067 219 M CA 1.740 57.042 55.300 0.004 0.000 1.124 219 M CB -0.081 32.523 32.600 0.008 0.000 1.353 219 M HN 0.086 nan 8.290 nan 0.000 0.410 220 Q N -0.761 119.038 119.800 -0.001 0.000 2.297 220 Q HA -0.160 4.184 4.340 0.006 0.000 0.208 220 Q C 1.649 177.647 176.000 -0.004 0.000 0.981 220 Q CA 1.371 57.171 55.803 -0.005 0.000 0.876 220 Q CB 0.027 28.757 28.738 -0.012 0.000 0.921 220 Q HN 0.477 nan 8.270 nan 0.000 0.446 221 R N -1.106 119.392 120.500 -0.003 0.000 2.312 221 R HA 0.155 4.499 4.340 0.006 0.000 0.205 221 R C 1.456 177.757 176.300 0.001 0.000 0.904 221 R CA 0.065 56.163 56.100 -0.003 0.000 1.052 221 R CB 0.528 30.825 30.300 -0.005 0.000 1.014 221 R HN 0.213 nan 8.270 nan 0.000 0.503 222 L N -0.274 120.952 121.223 0.003 0.000 2.347 222 L HA 0.185 4.529 4.340 0.006 0.000 0.196 222 L C 0.469 177.347 176.870 0.013 0.000 1.072 222 L CA 0.147 54.992 54.840 0.008 0.000 0.817 222 L CB 0.163 42.226 42.059 0.007 0.000 1.029 222 L HN -0.130 nan 8.230 nan 0.000 0.478 223 V N 1.934 121.857 119.914 0.015 0.000 2.540 223 V HA -0.068 4.056 4.120 0.006 0.000 0.297 223 V C 0.516 176.621 176.094 0.018 0.000 1.024 223 V CA 0.211 62.523 62.300 0.021 0.000 1.105 223 V CB 0.295 32.131 31.823 0.023 0.000 0.938 223 V HN 0.228 nan 8.190 nan 0.000 0.482 224 K N 4.240 124.653 120.400 0.022 0.000 2.150 224 K HA 0.547 4.871 4.320 0.006 0.000 0.261 224 K C 0.457 177.068 176.600 0.018 0.000 1.127 224 K CA 0.227 56.523 56.287 0.016 0.000 0.989 224 K CB 0.472 32.982 32.500 0.016 0.000 1.475 224 K HN 1.016 nan 8.250 nan 0.000 0.391 225 G N 1.173 109.982 108.800 0.016 0.000 2.325 225 G HA2 -0.007 3.957 3.960 0.006 0.000 0.295 225 G HA3 -0.007 3.957 3.960 0.006 0.000 0.295 225 G C -1.628 173.286 174.900 0.022 0.000 1.274 225 G CA -0.798 44.314 45.100 0.020 0.000 0.857 225 G HN 0.347 nan 8.290 nan 0.000 0.499 226 E N -0.245 119.976 120.200 0.035 0.000 2.167 226 E HA 0.498 4.852 4.350 0.006 0.000 0.284 226 E C -0.742 175.882 176.600 0.039 0.000 1.016 226 E CA -0.340 56.083 56.400 0.038 0.000 0.817 226 E CB 1.532 31.273 29.700 0.069 0.000 1.080 226 E HN 0.255 nan 8.360 nan 0.000 0.397 227 V N 5.323 125.247 119.914 0.017 0.000 2.350 227 V HA 0.276 4.400 4.120 0.006 0.000 0.285 227 V C -0.163 175.932 176.094 0.001 0.000 1.014 227 V CA -0.722 61.589 62.300 0.018 0.000 0.831 227 V CB 1.434 33.262 31.823 0.010 0.000 1.000 227 V HN 0.393 nan 8.190 nan 0.000 0.433 228 V N 3.815 123.747 119.914 0.030 0.000 2.555 228 V HA 0.954 5.077 4.120 0.006 0.000 0.302 228 V C 0.161 176.280 176.094 0.042 0.000 1.038 228 V CA -0.287 62.028 62.300 0.025 0.000 0.887 228 V CB 1.865 33.759 31.823 0.118 0.000 0.991 228 V HN 1.025 nan 8.190 nan 0.000 0.434 229 A N 3.162 125.995 122.820 0.022 0.000 2.517 229 A HA 0.833 5.157 4.320 0.006 0.000 0.297 229 A C -0.432 177.167 177.584 0.025 0.000 1.050 229 A CA -0.352 51.703 52.037 0.029 0.000 0.694 229 A CB 1.978 20.985 19.000 0.012 0.000 1.277 229 A HN 1.017 nan 8.150 nan 0.000 0.400 230 S N 0.662 116.397 115.700 0.059 0.000 2.638 230 S HA 0.884 5.358 4.470 0.006 0.000 0.298 230 S C 0.103 174.753 174.600 0.083 0.000 1.111 230 S CA 0.095 58.320 58.200 0.042 0.000 1.027 230 S CB 1.476 64.713 63.200 0.062 0.000 1.064 230 S HN 1.660 nan 8.310 nan 0.000 0.525 231 T N -1.038 113.526 114.554 0.017 0.000 2.932 231 T HA 0.515 4.868 4.350 0.006 0.000 0.289 231 T C 0.748 175.474 174.700 0.043 0.000 1.039 231 T CA -0.883 61.204 62.100 -0.021 0.000 1.024 231 T CB 0.625 69.372 68.868 -0.201 0.000 1.090 231 T HN 0.774 nan 8.240 nan 0.000 0.496 232 F N 0.577 120.597 119.950 0.116 0.000 2.449 232 F HA 0.053 4.584 4.527 0.006 0.000 0.299 232 F C 0.977 176.834 175.800 0.095 0.000 1.092 232 F CA 0.534 58.604 58.000 0.117 0.000 1.446 232 F CB -0.996 38.027 39.000 0.038 0.000 1.084 232 F HN 0.535 nan 8.300 nan 0.000 0.567 233 D N -0.334 119.854 120.400 -0.353 0.000 2.388 233 D HA 0.061 4.704 4.640 0.006 0.000 0.221 233 D C -0.245 175.985 176.300 -0.116 0.000 1.133 233 D CA -0.260 53.629 54.000 -0.185 0.000 0.831 233 D CB -0.685 39.912 40.800 -0.339 0.000 0.962 233 D HN 0.555 nan 8.370 nan 0.000 0.502 234 E N 1.214 121.348 120.200 -0.111 0.000 2.235 234 E HA 0.418 4.772 4.350 0.006 0.000 0.265 234 E C -2.533 173.954 176.600 -0.187 0.000 0.940 234 E CA -2.247 54.050 56.400 -0.172 0.000 0.819 234 E CB 1.653 31.195 29.700 -0.264 0.000 1.206 234 E HN 0.017 nan 8.360 nan 0.000 0.409 235 P HA 0.027 nan 4.420 nan 0.000 0.274 235 P C 0.222 177.444 177.300 -0.131 0.000 1.246 235 P CA -0.043 63.005 63.100 -0.088 0.000 0.795 235 P CB 0.956 32.620 31.700 -0.060 0.000 1.006 236 A N 2.149 125.015 122.820 0.078 0.000 1.971 236 A HA -0.262 4.062 4.320 0.006 0.000 0.222 236 A C 2.389 179.960 177.584 -0.021 0.000 1.182 236 A CA 2.855 54.979 52.037 0.145 0.000 0.649 236 A CB -1.889 17.157 19.000 0.077 0.000 0.818 236 A HN 0.718 nan 8.150 nan 0.000 0.458 237 S N -0.062 115.603 115.700 -0.058 0.000 2.374 237 S HA -0.291 4.183 4.470 0.006 0.000 0.227 237 S C 2.044 176.579 174.600 -0.108 0.000 1.037 237 S CA 1.799 59.954 58.200 -0.074 0.000 1.024 237 S CB -0.396 62.775 63.200 -0.050 0.000 0.861 237 S HN 0.630 nan 8.310 nan 0.000 0.456 238 R N 0.762 121.159 120.500 -0.171 0.000 2.073 238 R HA -0.020 4.323 4.340 0.006 0.000 0.229 238 R C 2.394 178.579 176.300 -0.192 0.000 1.120 238 R CA 1.715 57.697 56.100 -0.196 0.000 0.967 238 R CB -0.796 29.348 30.300 -0.259 0.000 0.862 238 R HN 0.602 nan 8.270 nan 0.000 0.436 239 H N -0.186 118.835 119.070 -0.082 0.000 2.267 239 H HA -0.120 4.440 4.556 0.006 0.000 0.297 239 H C 2.153 177.384 175.328 -0.162 0.000 1.080 239 H CA 1.945 57.929 56.048 -0.106 0.000 1.278 239 H CB -0.655 29.035 29.762 -0.120 0.000 1.365 239 H HN 0.075 nan 8.280 nan 0.000 0.489 240 V N 1.516 121.346 119.914 -0.139 0.000 2.252 240 V HA -0.313 3.811 4.120 0.006 0.000 0.249 240 V C 2.785 178.815 176.094 -0.107 0.000 1.056 240 V CA 2.267 64.376 62.300 -0.319 0.000 1.022 240 V CB -0.672 30.874 31.823 -0.462 0.000 0.641 240 V HN 0.457 nan 8.190 nan 0.000 0.445 241 Q N -0.213 119.549 119.800 -0.063 0.000 2.014 241 Q HA -0.227 4.117 4.340 0.006 0.000 0.207 241 Q C 2.289 178.305 176.000 0.026 0.000 0.993 241 Q CA 2.850 58.645 55.803 -0.013 0.000 0.850 241 Q CB -0.284 28.443 28.738 -0.018 0.000 0.916 241 Q HN 0.510 nan 8.270 nan 0.000 0.417 242 V N 1.371 121.314 119.914 0.047 0.000 2.324 242 V HA -0.329 3.795 4.120 0.006 0.000 0.250 242 V C 2.494 178.668 176.094 0.134 0.000 1.060 242 V CA 2.065 64.440 62.300 0.126 0.000 1.042 242 V CB -1.247 30.645 31.823 0.116 0.000 0.650 242 V HN 0.543 nan 8.190 nan 0.000 0.450 243 A N -0.653 122.228 122.820 0.100 0.000 1.873 243 A HA -0.219 4.105 4.320 0.006 0.000 0.215 243 A C 2.195 179.943 177.584 0.273 0.000 1.186 243 A CA 1.758 53.893 52.037 0.163 0.000 0.616 243 A CB -0.494 18.515 19.000 0.016 0.000 0.823 243 A HN 0.586 nan 8.150 nan 0.000 0.442 244 E N -1.421 118.895 120.200 0.193 0.000 2.153 244 E HA -0.196 4.157 4.350 0.006 0.000 0.194 244 E C 1.929 178.573 176.600 0.074 0.000 0.988 244 E CA 1.361 57.875 56.400 0.189 0.000 0.811 244 E CB -0.178 29.618 29.700 0.159 0.000 0.746 244 E HN 0.545 nan 8.360 nan 0.000 0.466 245 M N 0.033 119.621 119.600 -0.019 0.000 2.086 245 M HA -0.148 4.336 4.480 0.006 0.000 0.261 245 M C 2.055 178.219 176.300 -0.226 0.000 1.067 245 M CA 1.257 56.423 55.300 -0.222 0.000 1.116 245 M CB -0.186 32.145 32.600 -0.449 0.000 1.348 245 M HN -0.037 nan 8.290 nan 0.000 0.407 246 V N -0.089 119.798 119.914 -0.046 0.000 2.233 246 V HA -0.297 3.827 4.120 0.006 0.000 0.247 246 V C 2.301 178.424 176.094 0.049 0.000 1.050 246 V CA 2.205 64.551 62.300 0.077 0.000 1.010 246 V CB -0.818 31.142 31.823 0.228 0.000 0.637 246 V HN 0.546 nan 8.190 nan 0.000 0.444 247 I N -0.166 120.454 120.570 0.083 0.000 2.208 247 I HA -0.217 3.957 4.170 0.006 0.000 0.245 247 I C 2.511 178.582 176.117 -0.076 0.000 1.097 247 I CA 1.723 62.969 61.300 -0.090 0.000 1.363 247 I CB -0.370 37.496 38.000 -0.223 0.000 1.051 247 I HN 0.343 nan 8.210 nan 0.000 0.413 248 E N 0.479 120.662 120.200 -0.027 0.000 2.031 248 E HA -0.297 4.056 4.350 0.006 0.000 0.193 248 E C 2.200 178.772 176.600 -0.046 0.000 0.994 248 E CA 1.233 57.616 56.400 -0.028 0.000 0.800 248 E CB -0.565 29.130 29.700 -0.009 0.000 0.752 248 E HN 0.506 nan 8.360 nan 0.000 0.447 249 K N 0.726 121.092 120.400 -0.056 0.000 2.107 249 K HA -0.228 4.095 4.320 0.006 0.000 0.211 249 K C 2.064 178.657 176.600 -0.011 0.000 1.049 249 K CA 1.610 57.878 56.287 -0.033 0.000 0.927 249 K CB -0.120 32.368 32.500 -0.019 0.000 0.714 249 K HN 0.090 nan 8.250 nan 0.000 0.452 250 A N 1.064 123.869 122.820 -0.025 0.000 1.898 250 A HA -0.168 4.156 4.320 0.006 0.000 0.216 250 A C 1.928 179.475 177.584 -0.062 0.000 1.181 250 A CA 1.673 53.688 52.037 -0.036 0.000 0.620 250 A CB -0.303 18.659 19.000 -0.063 0.000 0.819 250 A HN 0.323 nan 8.150 nan 0.000 0.442 251 K N -0.899 119.441 120.400 -0.099 0.000 2.057 251 K HA -0.101 4.222 4.320 0.006 0.000 0.206 251 K C 2.249 178.801 176.600 -0.080 0.000 1.050 251 K CA 1.132 57.333 56.287 -0.144 0.000 0.935 251 K CB -0.146 32.216 32.500 -0.231 0.000 0.715 251 K HN 0.155 nan 8.250 nan 0.000 0.439 252 R N 1.027 121.509 120.500 -0.031 0.000 2.105 252 R HA -0.086 4.257 4.340 0.006 0.000 0.239 252 R C 2.221 178.582 176.300 0.101 0.000 1.135 252 R CA 1.199 57.321 56.100 0.037 0.000 0.967 252 R CB -0.929 29.381 30.300 0.017 0.000 0.861 252 R HN 0.262 nan 8.270 nan 0.000 0.442 253 L N -0.121 121.133 121.223 0.052 0.000 2.109 253 L HA -0.096 4.248 4.340 0.006 0.000 0.207 253 L C 2.347 179.266 176.870 0.082 0.000 1.086 253 L CA 0.671 55.555 54.840 0.074 0.000 0.760 253 L CB -0.401 41.693 42.059 0.058 0.000 0.910 253 L HN -0.072 nan 8.230 nan 0.000 0.437 254 V N -0.051 119.876 119.914 0.022 0.000 2.343 254 V HA -0.272 3.851 4.120 0.006 0.000 0.247 254 V C 2.233 178.331 176.094 0.007 0.000 1.051 254 V CA 1.674 63.972 62.300 -0.004 0.000 1.036 254 V CB -0.465 31.322 31.823 -0.059 0.000 0.654 254 V HN 0.457 nan 8.190 nan 0.000 0.451 255 E N -0.937 119.270 120.200 0.011 0.000 2.333 255 E HA -0.211 4.143 4.350 0.006 0.000 0.200 255 E C 1.384 177.954 176.600 -0.051 0.000 1.010 255 E CA 0.930 57.320 56.400 -0.017 0.000 0.841 255 E CB -0.131 29.569 29.700 0.001 0.000 0.757 255 E HN 0.713 nan 8.360 nan 0.000 0.508 256 H N -0.312 118.753 119.070 -0.010 0.000 2.487 256 H HA 0.187 4.747 4.556 0.006 0.000 0.290 256 H C -0.083 175.245 175.328 0.000 0.000 1.081 256 H CA -0.062 55.991 56.048 0.007 0.000 1.116 256 H CB 0.408 30.191 29.762 0.035 0.000 1.560 256 H HN -0.039 nan 8.280 nan 0.000 0.548 257 K N 0.884 121.317 120.400 0.056 0.000 3.117 257 K HA -0.185 4.139 4.320 0.006 0.000 0.269 257 K C -0.347 176.271 176.600 0.030 0.000 1.098 257 K CA 0.480 56.781 56.287 0.024 0.000 0.785 257 K CB -0.770 31.736 32.500 0.010 0.000 1.242 257 K HN 0.327 nan 8.250 nan 0.000 0.491 258 K N 0.565 120.988 120.400 0.039 0.000 2.095 258 K HA 0.239 4.563 4.320 0.006 0.000 0.252 258 K C -0.531 176.069 176.600 -0.001 0.000 0.977 258 K CA -0.915 55.383 56.287 0.019 0.000 0.900 258 K CB 0.887 33.401 32.500 0.024 0.000 1.060 258 K HN 0.016 nan 8.250 nan 0.000 0.449 259 D N 1.788 122.183 120.400 -0.009 0.000 2.317 259 D HA 0.187 4.831 4.640 0.006 0.000 0.234 259 D C -0.817 175.473 176.300 -0.016 0.000 1.112 259 D CA -0.188 53.801 54.000 -0.019 0.000 0.840 259 D CB 1.367 42.153 40.800 -0.023 0.000 1.078 259 D HN 0.005 nan 8.370 nan 0.000 0.486 260 V N 3.664 123.566 119.914 -0.020 0.000 2.495 260 V HA 0.454 4.577 4.120 0.006 0.000 0.298 260 V C 0.322 176.408 176.094 -0.013 0.000 1.031 260 V CA -0.780 61.514 62.300 -0.012 0.000 0.871 260 V CB 1.966 33.783 31.823 -0.011 0.000 0.988 260 V HN 0.363 nan 8.190 nan 0.000 0.432 261 I N 5.715 126.287 120.570 0.003 0.000 2.411 261 I HA 0.472 4.645 4.170 0.006 0.000 0.284 261 I C -0.686 175.454 176.117 0.039 0.000 1.012 261 I CA -0.299 61.009 61.300 0.012 0.000 1.119 261 I CB 1.638 39.643 38.000 0.008 0.000 1.261 261 I HN 0.428 nan 8.210 nan 0.000 0.448 262 I N 6.844 127.447 120.570 0.055 0.000 2.315 262 I HA 0.300 4.474 4.170 0.006 0.000 0.291 262 I C -0.205 175.984 176.117 0.121 0.000 1.006 262 I CA -0.450 60.910 61.300 0.101 0.000 1.265 262 I CB 1.062 39.144 38.000 0.136 0.000 1.387 262 I HN 0.325 nan 8.210 nan 0.000 0.475 263 L N 7.257 128.543 121.223 0.106 0.000 2.255 263 L HA 0.392 4.735 4.340 0.006 0.000 0.289 263 L C -0.577 176.353 176.870 0.099 0.000 1.046 263 L CA -0.609 54.287 54.840 0.094 0.000 0.816 263 L CB 1.074 43.173 42.059 0.066 0.000 1.197 263 L HN 0.433 nan 8.230 nan 0.000 0.427 264 L N 3.727 125.010 121.223 0.100 0.000 2.280 264 L HA 0.419 4.763 4.340 0.006 0.000 0.287 264 L C -0.335 176.529 176.870 -0.010 0.000 1.023 264 L CA 0.026 54.904 54.840 0.062 0.000 0.819 264 L CB 1.165 43.275 42.059 0.086 0.000 1.212 264 L HN 0.378 nan 8.230 nan 0.000 0.420 265 D N 3.695 124.083 120.400 -0.020 0.000 2.316 265 D HA 0.243 4.887 4.640 0.006 0.000 0.245 265 D C -0.265 175.980 176.300 -0.090 0.000 1.171 265 D CA 0.616 54.587 54.000 -0.048 0.000 0.856 265 D CB 0.743 41.527 40.800 -0.026 0.000 1.090 265 D HN 0.775 nan 8.370 nan 0.000 0.476 266 S N 2.615 118.242 115.700 -0.122 0.000 3.802 266 S HA -0.277 4.197 4.470 0.006 0.000 0.420 266 S C 1.238 175.698 174.600 -0.233 0.000 0.756 266 S CA -0.011 58.085 58.200 -0.174 0.000 1.307 266 S CB -1.359 61.751 63.200 -0.150 0.000 1.668 266 S HN 0.567 nan 8.310 nan 0.000 0.576 267 I N 3.278 123.649 120.570 -0.331 0.000 2.248 267 I HA -0.188 3.986 4.170 0.006 0.000 0.248 267 I C 2.660 178.546 176.117 -0.384 0.000 1.107 267 I CA 2.802 63.820 61.300 -0.470 0.000 1.373 267 I CB -0.757 36.745 38.000 -0.830 0.000 1.055 267 I HN 1.094 nan 8.210 nan 0.000 0.418 268 T N -0.747 113.618 114.554 -0.316 0.000 2.746 268 T HA -0.187 4.166 4.350 0.006 0.000 0.267 268 T C 2.208 176.827 174.700 -0.135 0.000 1.039 268 T CA 1.073 63.055 62.100 -0.197 0.000 1.142 268 T CB -0.255 68.531 68.868 -0.137 0.000 0.866 268 T HN 0.240 nan 8.240 nan 0.000 0.444 269 R N 0.591 120.999 120.500 -0.153 0.000 2.096 269 R HA 0.080 4.423 4.340 0.006 0.000 0.235 269 R C 2.419 178.619 176.300 -0.166 0.000 1.127 269 R CA 0.917 56.922 56.100 -0.158 0.000 0.968 269 R CB -1.523 28.670 30.300 -0.179 0.000 0.861 269 R HN 0.425 nan 8.270 nan 0.000 0.440 270 L N 0.904 122.029 121.223 -0.164 0.000 2.012 270 L HA -0.096 4.248 4.340 0.006 0.000 0.210 270 L C 2.185 179.079 176.870 0.040 0.000 1.073 270 L CA 2.160 56.928 54.840 -0.119 0.000 0.748 270 L CB -1.043 40.911 42.059 -0.176 0.000 0.891 270 L HN 0.174 nan 8.230 nan 0.000 0.431 271 A N -0.518 122.337 122.820 0.057 0.000 1.940 271 A HA -0.228 4.096 4.320 0.006 0.000 0.219 271 A C 2.260 179.917 177.584 0.123 0.000 1.176 271 A CA 1.617 53.754 52.037 0.166 0.000 0.631 271 A CB -0.527 18.556 19.000 0.138 0.000 0.814 271 A HN 0.470 nan 8.150 nan 0.000 0.446 272 R N -0.153 120.363 120.500 0.025 0.000 2.096 272 R HA -0.189 4.154 4.340 0.006 0.000 0.240 272 R C 2.401 178.713 176.300 0.021 0.000 1.139 272 R CA 1.676 57.781 56.100 0.008 0.000 0.952 272 R CB -1.513 28.758 30.300 -0.048 0.000 0.854 272 R HN 0.554 nan 8.270 nan 0.000 0.436 273 A N 0.308 123.112 122.820 -0.027 0.000 1.902 273 A HA -0.172 4.151 4.320 0.006 0.000 0.217 273 A C 2.083 179.645 177.584 -0.036 0.000 1.181 273 A CA 1.268 53.274 52.037 -0.051 0.000 0.623 273 A CB -0.716 18.209 19.000 -0.125 0.000 0.818 273 A HN 0.318 nan 8.150 nan 0.000 0.443 274 Y N -0.085 120.233 120.300 0.031 0.000 2.242 274 Y HA -0.165 4.389 4.550 0.006 0.000 0.291 274 Y C 2.418 178.344 175.900 0.044 0.000 1.137 274 Y CA 1.497 59.621 58.100 0.041 0.000 1.181 274 Y CB -0.544 37.943 38.460 0.045 0.000 0.989 274 Y HN 0.517 nan 8.280 nan 0.000 0.527 275 N N -0.454 118.365 118.700 0.198 0.000 2.166 275 N HA -0.183 4.561 4.740 0.006 0.000 0.186 275 N C 1.920 177.484 175.510 0.090 0.000 1.019 275 N CA 1.957 55.083 53.050 0.127 0.000 0.856 275 N CB -0.324 38.221 38.487 0.097 0.000 0.993 275 N HN 0.345 nan 8.380 nan 0.000 0.426 276 T N -2.598 111.999 114.554 0.072 0.000 3.014 276 T HA 0.055 4.408 4.350 0.006 0.000 0.263 276 T C 1.737 176.469 174.700 0.054 0.000 1.078 276 T CA 0.771 62.904 62.100 0.054 0.000 1.135 276 T CB -0.402 68.493 68.868 0.044 0.000 0.895 276 T HN -0.008 nan 8.240 nan 0.000 0.480 277 V N 0.698 120.648 119.914 0.059 0.000 3.052 277 V HA 0.329 4.452 4.120 0.006 0.000 0.254 277 V C 1.186 177.326 176.094 0.077 0.000 1.100 277 V CA 0.251 62.581 62.300 0.050 0.000 1.112 277 V CB 0.532 32.360 31.823 0.009 0.000 0.738 277 V HN 0.392 nan 8.190 nan 0.000 0.469 278 V N 2.434 122.412 119.914 0.107 0.000 2.607 278 V HA 0.330 4.453 4.120 0.006 0.000 0.289 278 V C -1.845 174.294 176.094 0.076 0.000 1.053 278 V CA -1.871 60.494 62.300 0.109 0.000 0.996 278 V CB 1.552 33.459 31.823 0.140 0.000 0.995 278 V HN 0.365 nan 8.190 nan 0.000 0.476 279 P HA 0.048 nan 4.420 nan 0.000 0.260 279 P C 0.127 177.455 177.300 0.047 0.000 1.172 279 P CA 0.283 63.413 63.100 0.049 0.000 0.760 279 P CB 0.065 31.793 31.700 0.045 0.000 0.773 286 T N -2.985 111.579 114.554 0.016 0.000 2.958 286 T HA 0.406 4.760 4.350 0.006 0.000 0.256 286 T C 0.598 175.308 174.700 0.017 0.000 0.983 286 T CA 0.585 62.694 62.100 0.014 0.000 0.924 286 T CB 0.563 69.438 68.868 0.011 0.000 1.136 286 T HN 1.095 nan 8.240 nan 0.000 0.506 287 G N -0.898 107.915 108.800 0.021 0.000 4.529 287 G HA2 0.475 4.438 3.960 0.006 0.000 0.230 287 G HA3 0.475 4.438 3.960 0.006 0.000 0.230 287 G C 0.785 175.699 174.900 0.024 0.000 3.287 287 G CA 0.162 45.275 45.100 0.022 0.000 0.646 287 G HN 1.204 nan 8.290 nan 0.000 0.205 288 G N -0.849 107.965 108.800 0.023 0.000 2.358 288 G HA2 -0.027 3.937 3.960 0.006 0.000 0.224 288 G HA3 -0.027 3.937 3.960 0.006 0.000 0.224 288 G C 0.772 175.691 174.900 0.031 0.000 1.073 288 G CA 0.560 45.675 45.100 0.025 0.000 0.635 288 G HN 2.024 nan 8.290 nan 0.000 0.509 289 V N 1.951 121.886 119.914 0.035 0.000 2.407 289 V HA 0.617 4.741 4.120 0.006 0.000 0.278 289 V C 0.140 176.258 176.094 0.040 0.000 1.037 289 V CA -0.413 61.914 62.300 0.045 0.000 0.900 289 V CB 1.577 33.434 31.823 0.056 0.000 0.983 289 V HN 0.365 nan 8.190 nan 0.000 0.459 290 D N 4.602 125.029 120.400 0.045 0.000 2.443 290 D HA 0.196 4.840 4.640 0.006 0.000 0.239 290 D C 1.058 177.378 176.300 0.034 0.000 1.136 290 D CA 0.706 54.729 54.000 0.039 0.000 0.879 290 D CB 2.134 42.962 40.800 0.047 0.000 1.195 290 D HN 0.814 nan 8.370 nan 0.000 0.443 291 A N 4.719 127.551 122.820 0.020 0.000 1.902 291 A HA -0.206 4.117 4.320 0.006 0.000 0.217 291 A C 1.972 179.560 177.584 0.006 0.000 1.181 291 A CA 0.980 53.020 52.037 0.006 0.000 0.623 291 A CB -0.375 18.621 19.000 -0.006 0.000 0.818 291 A HN 0.759 nan 8.150 nan 0.000 0.443 292 N N 0.281 118.990 118.700 0.014 0.000 2.289 292 N HA -0.134 4.610 4.740 0.006 0.000 0.184 292 N C 1.855 177.401 175.510 0.060 0.000 1.016 292 N CA 1.191 54.255 53.050 0.024 0.000 0.872 292 N CB -0.199 38.306 38.487 0.030 0.000 0.973 292 N HN 0.438 nan 8.380 nan 0.000 0.433 293 A N 1.419 124.278 122.820 0.065 0.000 1.865 293 A HA -0.107 4.217 4.320 0.006 0.000 0.217 293 A C 2.265 179.884 177.584 0.059 0.000 1.191 293 A CA 0.972 53.062 52.037 0.088 0.000 0.623 293 A CB -0.858 18.206 19.000 0.107 0.000 0.826 293 A HN 0.311 nan 8.150 nan 0.000 0.444 294 L N -0.845 120.412 121.223 0.057 0.000 2.349 294 L HA -0.235 4.109 4.340 0.006 0.000 0.220 294 L C 2.346 179.227 176.870 0.019 0.000 1.130 294 L CA 1.327 56.194 54.840 0.045 0.000 0.791 294 L CB -0.988 41.078 42.059 0.012 0.000 0.918 294 L HN 0.633 nan 8.230 nan 0.000 0.444 295 H N 1.329 120.342 119.070 -0.095 0.000 2.255 295 H HA -0.231 4.329 4.556 0.006 0.000 0.290 295 H C 2.384 177.633 175.328 -0.131 0.000 1.087 295 H CA 2.082 58.072 56.048 -0.097 0.000 1.213 295 H CB 0.195 29.913 29.762 -0.074 0.000 1.349 295 H HN 0.300 nan 8.280 nan 0.000 0.487 296 R N -0.289 119.977 120.500 -0.390 0.000 2.096 296 R HA -0.066 4.277 4.340 0.006 0.000 0.235 296 R C -0.693 175.362 176.300 -0.408 0.000 1.127 296 R CA 1.209 56.957 56.100 -0.586 0.000 0.968 296 R CB -1.663 28.106 30.300 -0.885 0.000 0.861 296 R HN 0.473 nan 8.270 nan 0.000 0.440 297 P HA -0.153 nan 4.420 nan 0.000 0.214 297 P C 1.099 178.605 177.300 0.345 0.000 1.163 297 P CA 1.445 64.586 63.100 0.069 0.000 0.889 297 P CB -0.129 31.717 31.700 0.243 0.000 0.790 298 K N -0.765 119.784 120.400 0.248 0.000 2.026 298 K HA -0.121 4.203 4.320 0.006 0.000 0.208 298 K C 2.301 179.056 176.600 0.259 0.000 1.048 298 K CA 0.904 57.334 56.287 0.239 0.000 0.929 298 K CB -0.428 32.065 32.500 -0.013 0.000 0.713 298 K HN -0.053 nan 8.250 nan 0.000 0.439 299 R N 0.685 121.270 120.500 0.141 0.000 2.134 299 R HA -0.192 4.151 4.340 0.006 0.000 0.248 299 R C 2.154 178.579 176.300 0.207 0.000 1.143 299 R CA 1.628 57.795 56.100 0.111 0.000 0.957 299 R CB -0.767 29.500 30.300 -0.055 0.000 0.867 299 R HN 0.257 nan 8.270 nan 0.000 0.441 300 F N -0.230 119.791 119.950 0.118 0.000 2.051 300 F HA -0.219 4.311 4.527 0.006 0.000 0.296 300 F C 2.303 178.261 175.800 0.263 0.000 1.122 300 F CA 1.653 59.755 58.000 0.170 0.000 1.201 300 F CB -0.675 38.429 39.000 0.173 0.000 0.978 300 F HN -0.005 nan 8.300 nan 0.000 0.472 301 F N 0.761 121.012 119.950 0.501 0.000 2.095 301 F HA -0.164 4.366 4.527 0.006 0.000 0.298 301 F C 2.482 178.379 175.800 0.161 0.000 1.104 301 F CA 1.084 59.288 58.000 0.340 0.000 1.232 301 F CB -0.814 38.444 39.000 0.430 0.000 0.987 301 F HN 0.098 nan 8.300 nan 0.000 0.475 302 G N -0.505 108.435 108.800 0.234 0.000 2.499 302 G HA2 -0.300 3.663 3.960 0.006 0.000 0.221 302 G HA3 -0.300 3.663 3.960 0.006 0.000 0.221 302 G C 1.659 176.552 174.900 -0.011 0.000 1.109 302 G CA 0.729 45.867 45.100 0.063 0.000 0.749 302 G HN 0.541 nan 8.290 nan 0.000 0.568 303 A N 0.844 123.652 122.820 -0.021 0.000 1.933 303 A HA 0.444 4.768 4.320 0.006 0.000 0.218 303 A C 1.922 179.428 177.584 -0.131 0.000 1.175 303 A CA 1.265 53.244 52.037 -0.096 0.000 0.628 303 A CB -0.682 18.208 19.000 -0.184 0.000 0.814 303 A HN 1.083 nan 8.150 nan 0.000 0.444 304 A N 0.571 123.301 122.820 -0.150 0.000 2.565 304 A HA 0.430 4.754 4.320 0.006 0.000 0.237 304 A C 0.610 178.114 177.584 -0.133 0.000 1.053 304 A CA 0.721 52.665 52.037 -0.155 0.000 0.755 304 A CB -0.206 18.666 19.000 -0.213 0.000 0.980 304 A HN 0.908 nan 8.150 nan 0.000 0.506 305 R N 1.301 121.736 120.500 -0.109 0.000 2.833 305 R HA 0.244 4.588 4.340 0.006 0.000 0.259 305 R C -1.482 174.774 176.300 -0.073 0.000 1.047 305 R CA -0.860 55.188 56.100 -0.087 0.000 0.916 305 R CB 0.445 30.698 30.300 -0.079 0.000 1.259 305 R HN 0.571 nan 8.270 nan 0.000 0.482 306 N N 1.281 119.945 118.700 -0.060 0.000 2.458 306 N HA 0.227 4.971 4.740 0.006 0.000 0.270 306 N C -0.992 174.491 175.510 -0.045 0.000 1.102 306 N CA -0.299 52.721 53.050 -0.049 0.000 0.967 306 N CB 1.583 40.046 38.487 -0.041 0.000 1.078 306 N HN 0.461 nan 8.380 nan 0.000 0.471 307 V N 4.105 123.992 119.914 -0.045 0.000 2.383 307 V HA 0.122 4.246 4.120 0.006 0.000 0.275 307 V C 1.564 177.639 176.094 -0.032 0.000 1.036 307 V CA -0.456 61.818 62.300 -0.043 0.000 0.889 307 V CB 1.114 32.907 31.823 -0.050 0.000 0.985 307 V HN 0.830 nan 8.190 nan 0.000 0.459 308 E N 3.580 123.764 120.200 -0.027 0.000 2.110 308 E HA -0.179 4.174 4.350 0.006 0.000 0.193 308 E C 1.417 178.005 176.600 -0.020 0.000 0.988 308 E CA 1.236 57.623 56.400 -0.021 0.000 0.804 308 E CB 0.289 29.979 29.700 -0.017 0.000 0.745 308 E HN 0.825 nan 8.360 nan 0.000 0.458 309 E N 0.227 120.413 120.200 -0.024 0.000 2.526 309 E HA 0.074 4.428 4.350 0.006 0.000 0.198 309 E C 0.695 177.281 176.600 -0.024 0.000 1.091 309 E CA 0.701 57.087 56.400 -0.024 0.000 0.880 309 E CB 0.041 29.724 29.700 -0.028 0.000 0.873 309 E HN 0.302 nan 8.360 nan 0.000 0.527 310 G N -0.170 108.616 108.800 -0.023 0.000 2.697 310 G HA2 0.284 4.248 3.960 0.006 0.000 0.686 310 G HA3 0.284 4.248 3.960 0.006 0.000 0.686 310 G C 0.157 175.044 174.900 -0.022 0.000 1.179 310 G CA -0.333 44.756 45.100 -0.019 0.000 0.765 310 G HN 0.798 nan 8.290 nan 0.000 0.649 311 G N -0.680 108.110 108.800 -0.018 0.000 2.757 311 G HA2 0.515 4.479 3.960 0.006 0.000 0.638 311 G HA3 0.515 4.479 3.960 0.006 0.000 0.638 311 G C 0.159 175.040 174.900 -0.031 0.000 1.344 311 G CA 0.739 45.827 45.100 -0.019 0.000 0.855 311 G HN 3.086 nan 8.290 nan 0.000 0.537 312 S N -1.886 113.792 115.700 -0.037 0.000 2.578 312 S HA 0.670 5.144 4.470 0.006 0.000 0.272 312 S C -1.429 173.138 174.600 -0.056 0.000 1.145 312 S CA -0.219 57.952 58.200 -0.050 0.000 0.835 312 S CB 1.928 65.099 63.200 -0.048 0.000 1.104 312 S HN 2.247 nan 8.310 nan 0.000 0.458 313 L N 2.246 123.426 121.223 -0.071 0.000 2.319 313 L HA 0.785 5.129 4.340 0.006 0.000 0.281 313 L C -0.135 176.690 176.870 -0.074 0.000 1.005 313 L CA 0.211 55.004 54.840 -0.077 0.000 0.828 313 L CB 1.410 43.404 42.059 -0.108 0.000 1.227 313 L HN 1.074 nan 8.230 nan 0.000 0.415 314 T N 4.521 119.043 114.554 -0.053 0.000 2.797 314 T HA 0.723 5.076 4.350 0.006 0.000 0.279 314 T C -0.342 174.356 174.700 -0.003 0.000 0.991 314 T CA -0.428 61.648 62.100 -0.041 0.000 0.979 314 T CB 0.517 69.362 68.868 -0.038 0.000 0.943 314 T HN 0.494 nan 8.240 nan 0.000 0.444 315 I N 4.931 125.514 120.570 0.020 0.000 2.418 315 I HA 0.422 4.596 4.170 0.006 0.000 0.287 315 I C -0.513 175.722 176.117 0.196 0.000 1.008 315 I CA -1.181 60.201 61.300 0.136 0.000 1.104 315 I CB 1.844 39.983 38.000 0.232 0.000 1.264 315 I HN 0.526 nan 8.210 nan 0.000 0.438 316 I N 5.624 126.303 120.570 0.181 0.000 2.355 316 I HA 0.580 4.753 4.170 0.006 0.000 0.288 316 I C 0.236 176.454 176.117 0.169 0.000 0.999 316 I CA -0.343 61.062 61.300 0.174 0.000 1.163 316 I CB 1.283 39.340 38.000 0.095 0.000 1.316 316 I HN 0.551 nan 8.210 nan 0.000 0.454 317 A N 4.857 127.778 122.820 0.170 0.000 2.355 317 A HA 0.791 5.115 4.320 0.006 0.000 0.324 317 A C 0.122 177.659 177.584 -0.079 0.000 1.117 317 A CA -0.527 51.509 52.037 -0.002 0.000 0.785 317 A CB 1.125 20.019 19.000 -0.177 0.000 1.254 317 A HN 0.713 nan 8.150 nan 0.000 0.453 318 T N 0.226 114.714 114.554 -0.109 0.000 2.817 318 T HA 0.605 4.959 4.350 0.006 0.000 0.293 318 T C 0.075 174.658 174.700 -0.196 0.000 0.964 318 T CA 0.103 62.126 62.100 -0.128 0.000 1.085 318 T CB 1.295 70.105 68.868 -0.098 0.000 0.921 318 T HN 1.335 nan 8.240 nan 0.000 0.502 319 A N 4.910 127.609 122.820 -0.202 0.000 2.280 319 A HA 0.577 4.901 4.320 0.006 0.000 0.320 319 A C 0.379 177.824 177.584 -0.232 0.000 1.366 319 A CA -0.908 50.998 52.037 -0.217 0.000 0.938 319 A CB -0.062 18.854 19.000 -0.141 0.000 1.157 319 A HN 0.944 nan 8.150 nan 0.000 0.536 320 L N 3.227 124.340 121.223 -0.183 0.000 2.453 320 L HA 0.247 4.591 4.340 0.006 0.000 0.272 320 L C -0.160 176.604 176.870 -0.176 0.000 1.182 320 L CA 0.038 54.785 54.840 -0.156 0.000 0.858 320 L CB 0.181 42.172 42.059 -0.115 0.000 1.120 320 L HN 0.474 nan 8.230 nan 0.000 0.474 321 I N 1.603 122.065 120.570 -0.180 0.000 2.994 321 I HA 0.220 4.393 4.170 0.006 0.000 0.306 321 I C 0.118 176.170 176.117 -0.109 0.000 1.195 321 I CA -0.498 60.685 61.300 -0.195 0.000 1.001 321 I CB 1.977 39.759 38.000 -0.363 0.000 1.244 321 I HN 0.669 nan 8.210 nan 0.000 0.437 322 D N 2.542 122.900 120.400 -0.070 0.000 2.699 322 D HA -0.159 4.485 4.640 0.006 0.000 0.239 322 D C 0.796 177.075 176.300 -0.035 0.000 1.136 322 D CA 1.169 55.145 54.000 -0.039 0.000 0.668 322 D CB -0.143 40.633 40.800 -0.040 0.000 1.060 322 D HN 0.832 nan 8.370 nan 0.000 0.429 323 T N -3.683 110.852 114.554 -0.032 0.000 3.054 323 T HA 0.403 4.757 4.350 0.006 0.000 0.255 323 T C 1.526 176.212 174.700 -0.023 0.000 1.035 323 T CA 0.779 62.859 62.100 -0.033 0.000 0.941 323 T CB 1.129 69.973 68.868 -0.040 0.000 1.026 323 T HN 0.521 nan 8.240 nan 0.000 0.533 324 G N 1.085 109.876 108.800 -0.014 0.000 2.160 324 G HA2 -0.235 3.729 3.960 0.006 0.000 0.251 324 G HA3 -0.235 3.729 3.960 0.006 0.000 0.251 324 G C 0.063 174.959 174.900 -0.007 0.000 1.008 324 G CA 0.253 45.348 45.100 -0.009 0.000 0.724 324 G HN 0.948 nan 8.290 nan 0.000 0.514 325 S N -0.850 114.847 115.700 -0.005 0.000 2.456 325 S HA 0.591 5.065 4.470 0.006 0.000 0.316 325 S C 1.456 176.064 174.600 0.012 0.000 1.089 325 S CA -0.056 58.144 58.200 -0.001 0.000 1.101 325 S CB 1.108 64.303 63.200 -0.009 0.000 0.995 325 S HN 0.319 nan 8.310 nan 0.000 0.468 326 K N 3.403 123.812 120.400 0.015 0.000 2.074 326 K HA -0.166 4.157 4.320 0.006 0.000 0.209 326 K C 2.081 178.701 176.600 0.033 0.000 1.048 326 K CA 2.293 58.594 56.287 0.024 0.000 0.926 326 K CB -0.183 32.329 32.500 0.021 0.000 0.713 326 K HN 0.834 nan 8.250 nan 0.000 0.444 327 M N 0.573 120.190 119.600 0.028 0.000 2.156 327 M HA -0.168 4.316 4.480 0.006 0.000 0.264 327 M C 0.770 177.097 176.300 0.045 0.000 1.067 327 M CA 1.948 57.270 55.300 0.036 0.000 1.131 327 M CB -0.093 32.524 32.600 0.028 0.000 1.368 327 M HN -0.059 nan 8.290 nan 0.000 0.416 328 D N 1.058 121.475 120.400 0.029 0.000 2.133 328 D HA -0.190 4.454 4.640 0.006 0.000 0.195 328 D C 2.042 178.387 176.300 0.076 0.000 0.997 328 D CA 1.437 55.454 54.000 0.029 0.000 0.840 328 D CB -0.409 40.388 40.800 -0.004 0.000 0.947 328 D HN 0.452 nan 8.370 nan 0.000 0.452 329 E N 0.274 120.521 120.200 0.077 0.000 2.051 329 E HA -0.102 4.252 4.350 0.006 0.000 0.192 329 E C 2.459 179.142 176.600 0.139 0.000 0.991 329 E CA 0.330 56.803 56.400 0.121 0.000 0.799 329 E CB -0.504 29.247 29.700 0.086 0.000 0.748 329 E HN 0.148 nan 8.360 nan 0.000 0.449 330 V N 1.554 121.525 119.914 0.095 0.000 2.332 330 V HA -0.264 3.860 4.120 0.006 0.000 0.248 330 V C 2.460 178.620 176.094 0.110 0.000 1.055 330 V CA 1.597 63.945 62.300 0.081 0.000 1.038 330 V CB -0.487 31.372 31.823 0.060 0.000 0.651 330 V HN 0.208 nan 8.190 nan 0.000 0.450 331 I N -1.130 119.528 120.570 0.147 0.000 2.163 331 I HA -0.295 3.879 4.170 0.006 0.000 0.243 331 I C 2.432 178.751 176.117 0.336 0.000 1.085 331 I CA 2.101 63.542 61.300 0.235 0.000 1.347 331 I CB -0.498 37.604 38.000 0.170 0.000 1.044 331 I HN 0.386 nan 8.210 nan 0.000 0.408 332 Y N 2.086 122.460 120.300 0.123 0.000 2.114 332 Y HA -0.258 4.296 4.550 0.006 0.000 0.284 332 Y C 2.514 178.502 175.900 0.147 0.000 1.143 332 Y CA 1.508 59.676 58.100 0.113 0.000 1.135 332 Y CB -0.427 38.057 38.460 0.040 0.000 0.980 332 Y HN 0.130 nan 8.280 nan 0.000 0.499 333 E N 0.354 120.489 120.200 -0.107 0.000 2.108 333 E HA -0.252 4.101 4.350 0.006 0.000 0.203 333 E C 1.857 178.383 176.600 -0.125 0.000 1.022 333 E CA 1.763 58.060 56.400 -0.172 0.000 0.823 333 E CB -0.302 29.373 29.700 -0.042 0.000 0.744 333 E HN 0.637 nan 8.360 nan 0.000 0.456 334 E N -0.891 119.296 120.200 -0.023 0.000 2.511 334 E HA -0.048 4.306 4.350 0.006 0.000 0.196 334 E C 1.084 177.547 176.600 -0.228 0.000 1.066 334 E CA 0.278 56.623 56.400 -0.092 0.000 0.871 334 E CB 0.004 29.661 29.700 -0.072 0.000 0.863 334 E HN 0.279 nan 8.360 nan 0.000 0.520 335 F N 0.447 120.353 119.950 -0.073 0.000 2.728 335 F HA 0.172 4.702 4.527 0.006 0.000 0.314 335 F C 0.842 176.629 175.800 -0.022 0.000 1.094 335 F CA -0.341 57.653 58.000 -0.009 0.000 1.217 335 F CB 0.619 39.616 39.000 -0.005 0.000 1.056 335 F HN -0.349 nan 8.300 nan 0.000 0.577 336 K N 0.526 120.900 120.400 -0.042 0.000 2.561 336 K HA 0.154 4.478 4.320 0.006 0.000 0.280 336 K C 1.305 177.918 176.600 0.021 0.000 0.975 336 K CA 1.177 57.427 56.287 -0.062 0.000 1.024 336 K CB -0.015 32.383 32.500 -0.171 0.000 0.883 336 K HN 0.400 nan 8.250 nan 0.000 0.496 337 G N 1.408 110.246 108.800 0.062 0.000 2.184 337 G HA2 -0.356 3.608 3.960 0.006 0.000 0.264 337 G HA3 -0.356 3.608 3.960 0.006 0.000 0.264 337 G C 0.921 175.865 174.900 0.075 0.000 0.975 337 G CA 1.013 46.145 45.100 0.053 0.000 0.642 337 G HN 0.724 nan 8.290 nan 0.000 0.536 338 T N -1.654 112.988 114.554 0.146 0.000 2.976 338 T HA 0.448 4.802 4.350 0.006 0.000 0.257 338 T C 1.744 176.525 174.700 0.136 0.000 1.051 338 T CA 1.424 63.630 62.100 0.176 0.000 1.141 338 T CB 0.110 69.183 68.868 0.342 0.000 0.881 338 T HN 1.356 nan 8.240 nan 0.000 0.461 339 G N 1.806 110.740 108.800 0.222 0.000 2.588 339 G HA2 0.424 4.388 3.960 0.006 0.000 0.281 339 G HA3 0.424 4.388 3.960 0.006 0.000 0.281 339 G C 0.138 175.063 174.900 0.042 0.000 1.236 339 G CA -0.376 44.785 45.100 0.102 0.000 0.969 339 G HN 0.535 nan 8.290 nan 0.000 0.504 340 N N -2.060 116.645 118.700 0.008 0.000 2.167 340 N HA 0.157 4.900 4.740 0.006 0.000 0.234 340 N C -0.099 175.421 175.510 0.016 0.000 1.312 340 N CA -0.236 52.818 53.050 0.007 0.000 0.861 340 N CB 0.657 39.129 38.487 -0.024 0.000 1.217 340 N HN 0.453 nan 8.380 nan 0.000 0.504 341 M N 0.934 120.559 119.600 0.041 0.000 2.484 341 M HA 0.385 4.869 4.480 0.006 0.000 0.289 341 M C -2.085 174.267 176.300 0.086 0.000 1.206 341 M CA -0.228 55.099 55.300 0.045 0.000 0.892 341 M CB 2.689 35.305 32.600 0.027 0.000 1.712 341 M HN 0.202 nan 8.290 nan 0.000 0.462 342 E N 3.155 123.407 120.200 0.087 0.000 2.331 342 E HA 0.599 4.953 4.350 0.006 0.000 0.275 342 E C -1.928 174.731 176.600 0.098 0.000 0.895 342 E CA -1.093 55.372 56.400 0.109 0.000 0.753 342 E CB 2.899 32.725 29.700 0.210 0.000 1.216 342 E HN 0.486 nan 8.360 nan 0.000 0.434 343 L N 2.302 123.544 121.223 0.032 0.000 2.313 343 L HA 0.405 4.749 4.340 0.006 0.000 0.283 343 L C -1.459 175.383 176.870 -0.046 0.000 1.013 343 L CA -0.584 54.277 54.840 0.035 0.000 0.816 343 L CB 1.019 43.083 42.059 0.008 0.000 1.236 343 L HN 0.610 nan 8.230 nan 0.000 0.419 344 H N 4.621 123.686 119.070 -0.007 0.000 2.476 344 H HA 0.587 5.146 4.556 0.006 0.000 0.328 344 H C -0.699 174.620 175.328 -0.016 0.000 1.073 344 H CA -0.326 55.715 56.048 -0.011 0.000 1.229 344 H CB 1.277 31.038 29.762 -0.001 0.000 1.432 344 H HN 0.456 nan 8.280 nan 0.000 0.477 345 L N 1.812 123.049 121.223 0.024 0.000 2.334 345 L HA 0.472 4.815 4.340 0.006 0.000 0.275 345 L C 0.200 177.072 176.870 0.004 0.000 1.036 345 L CA -0.698 54.147 54.840 0.008 0.000 0.807 345 L CB 1.679 43.729 42.059 -0.015 0.000 1.231 345 L HN 0.511 nan 8.230 nan 0.000 0.438 346 S N 1.442 117.132 115.700 -0.017 0.000 2.561 346 S HA 0.331 4.804 4.470 0.006 0.000 0.303 346 S C 0.558 175.122 174.600 -0.060 0.000 1.110 346 S CA -0.747 57.437 58.200 -0.026 0.000 1.034 346 S CB 1.789 64.979 63.200 -0.017 0.000 1.010 346 S HN 0.705 nan 8.310 nan 0.000 0.482 347 R N 3.625 124.097 120.500 -0.046 0.000 2.120 347 R HA -0.008 4.336 4.340 0.006 0.000 0.234 347 R C 1.828 178.089 176.300 -0.065 0.000 1.123 347 R CA 1.802 57.872 56.100 -0.050 0.000 0.975 347 R CB -0.131 30.151 30.300 -0.029 0.000 0.866 347 R HN 0.710 nan 8.270 nan 0.000 0.446 348 K N 0.052 120.419 120.400 -0.055 0.000 2.032 348 K HA -0.137 4.187 4.320 0.006 0.000 0.209 348 K C 1.958 178.508 176.600 -0.083 0.000 1.048 348 K CA 1.808 58.063 56.287 -0.054 0.000 0.927 348 K CB -0.157 32.321 32.500 -0.038 0.000 0.712 348 K HN 0.263 nan 8.250 nan 0.000 0.441 349 I N 0.618 121.123 120.570 -0.108 0.000 2.546 349 I HA -0.189 3.984 4.170 0.006 0.000 0.255 349 I C 2.442 178.384 176.117 -0.292 0.000 1.163 349 I CA 0.774 61.980 61.300 -0.157 0.000 1.457 349 I CB -0.449 37.469 38.000 -0.137 0.000 1.092 349 I HN 0.130 nan 8.210 nan 0.000 0.434 350 A N 0.721 123.347 122.820 -0.324 0.000 1.898 350 A HA -0.118 4.205 4.320 0.006 0.000 0.214 350 A C 2.192 179.653 177.584 -0.205 0.000 1.183 350 A CA 0.974 52.726 52.037 -0.476 0.000 0.622 350 A CB -0.322 18.506 19.000 -0.287 0.000 0.824 350 A HN 0.255 nan 8.150 nan 0.000 0.444 351 E N 0.553 120.692 120.200 -0.101 0.000 2.171 351 E HA -0.183 4.171 4.350 0.006 0.000 0.197 351 E C 1.447 178.030 176.600 -0.028 0.000 0.997 351 E CA 1.186 57.565 56.400 -0.036 0.000 0.810 351 E CB -0.228 29.455 29.700 -0.029 0.000 0.738 351 E HN 0.574 nan 8.360 nan 0.000 0.467 352 K N -0.070 120.293 120.400 -0.062 0.000 2.404 352 K HA 0.083 4.407 4.320 0.006 0.000 0.194 352 K C 0.108 176.698 176.600 -0.016 0.000 1.023 352 K CA -0.132 56.134 56.287 -0.035 0.000 1.094 352 K CB 0.554 33.029 32.500 -0.041 0.000 0.841 352 K HN -0.088 nan 8.250 nan 0.000 0.523 353 R N -1.208 119.277 120.500 -0.025 0.000 3.840 353 R HA -0.119 4.225 4.340 0.006 0.000 0.464 353 R C -0.284 176.062 176.300 0.077 0.000 0.986 353 R CA 0.429 56.594 56.100 0.109 0.000 1.305 353 R CB -2.868 27.513 30.300 0.136 0.000 1.950 353 R HN -0.002 nan 8.270 nan 0.000 0.526 354 V N 2.770 122.638 119.914 -0.077 0.000 2.364 354 V HA 0.078 4.202 4.120 0.006 0.000 0.252 354 V C 0.551 176.566 176.094 -0.131 0.000 1.075 354 V CA 0.494 62.763 62.300 -0.053 0.000 1.033 354 V CB -0.294 31.495 31.823 -0.056 0.000 1.116 354 V HN 0.112 nan 8.190 nan 0.000 0.488 355 F N 7.421 127.378 119.950 0.012 0.000 2.848 355 F HA 0.395 4.926 4.527 0.006 0.000 0.321 355 F C -1.231 174.577 175.800 0.014 0.000 1.281 355 F CA -1.859 56.148 58.000 0.012 0.000 1.209 355 F CB 0.565 39.569 39.000 0.007 0.000 1.152 355 F HN 0.491 nan 8.300 nan 0.000 0.521 356 P HA 0.240 nan 4.420 nan 0.000 0.221 356 P C 0.721 178.064 177.300 0.072 0.000 1.152 356 P CA 0.966 64.141 63.100 0.125 0.000 0.851 356 P CB 0.427 32.177 31.700 0.084 0.000 0.833 357 A N -1.222 121.575 122.820 -0.037 0.000 2.887 357 A HA -0.191 4.133 4.320 0.006 0.000 0.257 357 A C 0.259 177.826 177.584 -0.028 0.000 1.372 357 A CA 0.478 52.440 52.037 -0.125 0.000 0.879 357 A CB -2.771 16.058 19.000 -0.285 0.000 1.082 357 A HN 0.248 nan 8.150 nan 0.000 0.703 358 I N 0.610 121.197 120.570 0.030 0.000 2.440 358 I HA 0.258 4.432 4.170 0.006 0.000 0.294 358 I C 0.608 176.774 176.117 0.081 0.000 0.995 358 I CA -0.298 61.041 61.300 0.064 0.000 1.306 358 I CB 1.048 39.103 38.000 0.091 0.000 1.407 358 I HN 0.298 nan 8.210 nan 0.000 0.501 359 D N 5.466 125.917 120.400 0.086 0.000 2.470 359 D HA -0.039 4.605 4.640 0.006 0.000 0.226 359 D C 0.825 177.184 176.300 0.099 0.000 1.196 359 D CA 0.135 54.186 54.000 0.086 0.000 0.979 359 D CB 0.212 41.057 40.800 0.074 0.000 1.059 359 D HN 0.471 nan 8.370 nan 0.000 0.515 360 Y N 4.048 124.358 120.300 0.017 0.000 2.069 360 Y HA -0.316 4.237 4.550 0.006 0.000 0.278 360 Y C 1.779 177.683 175.900 0.006 0.000 1.175 360 Y CA 1.778 59.888 58.100 0.017 0.000 1.134 360 Y CB 0.037 38.511 38.460 0.024 0.000 0.965 360 Y HN 0.360 nan 8.280 nan 0.000 0.498 361 N N 0.040 118.851 118.700 0.185 0.000 2.519 361 N HA -0.125 4.619 4.740 0.006 0.000 0.186 361 N C 1.510 177.013 175.510 -0.012 0.000 1.062 361 N CA 1.111 54.226 53.050 0.109 0.000 0.910 361 N CB -0.242 38.300 38.487 0.091 0.000 0.958 361 N HN 0.432 nan 8.380 nan 0.000 0.445 362 R N -0.616 119.837 120.500 -0.079 0.000 2.308 362 R HA 0.259 4.603 4.340 0.006 0.000 0.202 362 R C 0.221 176.411 176.300 -0.184 0.000 0.898 362 R CA -0.049 55.919 56.100 -0.220 0.000 1.046 362 R CB 0.547 30.610 30.300 -0.395 0.000 1.026 362 R HN -0.038 nan 8.270 nan 0.000 0.512 363 S N -0.880 114.764 115.700 -0.093 0.000 2.713 363 S HA 0.743 5.216 4.470 0.006 0.000 0.277 363 S C -0.097 174.426 174.600 -0.128 0.000 1.168 363 S CA -0.050 58.129 58.200 -0.036 0.000 0.994 363 S CB 1.758 64.910 63.200 -0.080 0.000 1.054 363 S HN 0.422 nan 8.310 nan 0.000 0.555 364 G N 0.527 109.265 108.800 -0.103 0.000 2.435 364 G HA2 0.300 4.264 3.960 0.006 0.000 0.603 364 G HA3 0.300 4.264 3.960 0.006 0.000 0.603 364 G C -0.609 174.256 174.900 -0.058 0.000 1.496 364 G CA -0.374 44.648 45.100 -0.130 0.000 0.896 364 G HN 0.833 nan 8.290 nan 0.000 0.657 365 T N -0.023 114.490 114.554 -0.068 0.000 2.943 365 T HA 0.758 5.112 4.350 0.006 0.000 0.284 365 T C 0.605 175.289 174.700 -0.027 0.000 1.015 365 T CA -0.530 61.551 62.100 -0.032 0.000 1.042 365 T CB 1.356 70.206 68.868 -0.030 0.000 1.055 365 T HN 0.680 nan 8.240 nan 0.000 0.500 366 R N 1.765 122.262 120.500 -0.006 0.000 2.531 366 R HA 0.269 4.612 4.340 0.006 0.000 0.273 366 R C 0.272 176.575 176.300 0.005 0.000 1.070 366 R CA -0.675 55.428 56.100 0.006 0.000 1.112 366 R CB 0.409 30.716 30.300 0.011 0.000 1.049 366 R HN 0.721 nan 8.270 nan 0.000 0.508 367 K N 1.447 121.859 120.400 0.021 0.000 3.156 367 K HA -0.279 4.045 4.320 0.006 0.000 0.266 367 K C 0.542 177.152 176.600 0.017 0.000 0.966 367 K CA 0.898 57.200 56.287 0.025 0.000 0.719 367 K CB -1.041 31.468 32.500 0.014 0.000 1.333 367 K HN 0.768 nan 8.250 nan 0.000 0.468 368 E N 1.427 121.634 120.200 0.011 0.000 2.108 368 E HA -0.269 4.085 4.350 0.006 0.000 0.203 368 E C 1.922 178.532 176.600 0.017 0.000 1.022 368 E CA 2.141 58.535 56.400 -0.011 0.000 0.823 368 E CB 0.055 29.725 29.700 -0.050 0.000 0.744 368 E HN 0.599 nan 8.360 nan 0.000 0.456 369 E N 0.555 120.788 120.200 0.056 0.000 2.233 369 E HA -0.244 4.110 4.350 0.006 0.000 0.199 369 E C 1.778 178.401 176.600 0.038 0.000 1.004 369 E CA 1.161 57.600 56.400 0.065 0.000 0.819 369 E CB -0.326 29.423 29.700 0.082 0.000 0.738 369 E HN 0.407 nan 8.360 nan 0.000 0.478 370 L N 0.187 121.425 121.223 0.025 0.000 2.591 370 L HA 0.139 4.483 4.340 0.006 0.000 0.228 370 L C 1.356 178.232 176.870 0.009 0.000 1.133 370 L CA 0.075 54.924 54.840 0.015 0.000 0.880 370 L CB 0.205 42.270 42.059 0.009 0.000 1.033 370 L HN 0.076 nan 8.230 nan 0.000 0.450 371 L N -1.018 120.210 121.223 0.007 0.000 3.218 371 L HA 0.327 4.670 4.340 0.006 0.000 0.279 371 L C -0.418 176.456 176.870 0.007 0.000 1.287 371 L CA 0.147 54.988 54.840 0.002 0.000 1.024 371 L CB 0.833 42.886 42.059 -0.009 0.000 1.409 371 L HN -0.056 nan 8.230 nan 0.000 0.580 372 T N -0.787 113.776 114.554 0.015 0.000 3.343 372 T HA 0.144 4.498 4.350 0.006 0.000 0.383 372 T C -0.391 174.324 174.700 0.026 0.000 1.615 372 T CA -0.662 61.448 62.100 0.017 0.000 1.153 372 T CB 1.457 70.329 68.868 0.008 0.000 1.434 372 T HN 0.177 nan 8.240 nan 0.000 0.476 373 T N 0.869 115.440 114.554 0.029 0.000 2.913 373 T HA 0.276 4.630 4.350 0.006 0.000 0.297 373 T C 1.679 176.401 174.700 0.037 0.000 1.029 373 T CA -0.167 61.953 62.100 0.034 0.000 1.104 373 T CB 1.142 70.033 68.868 0.039 0.000 0.964 373 T HN 0.776 nan 8.240 nan 0.000 0.532 374 Q N 1.485 121.309 119.800 0.040 0.000 2.152 374 Q HA -0.267 4.077 4.340 0.006 0.000 0.206 374 Q C 1.642 177.667 176.000 0.042 0.000 0.985 374 Q CA 1.969 57.799 55.803 0.045 0.000 0.863 374 Q CB -0.443 28.318 28.738 0.038 0.000 0.904 374 Q HN 0.825 nan 8.270 nan 0.000 0.422 375 E N 1.397 121.618 120.200 0.035 0.000 2.023 375 E HA -0.230 4.124 4.350 0.006 0.000 0.196 375 E C 1.887 178.477 176.600 -0.017 0.000 1.003 375 E CA 1.636 58.051 56.400 0.024 0.000 0.809 375 E CB -0.160 29.569 29.700 0.049 0.000 0.755 375 E HN 0.556 nan 8.360 nan 0.000 0.449 376 E N 0.127 120.321 120.200 -0.009 0.000 2.065 376 E HA -0.274 4.080 4.350 0.006 0.000 0.201 376 E C 2.111 178.678 176.600 -0.055 0.000 1.016 376 E CA 1.319 57.693 56.400 -0.044 0.000 0.818 376 E CB -0.210 29.485 29.700 -0.008 0.000 0.749 376 E HN 0.158 nan 8.360 nan 0.000 0.453 377 L N 1.058 122.288 121.223 0.011 0.000 2.043 377 L HA -0.276 4.068 4.340 0.006 0.000 0.212 377 L C 2.456 179.439 176.870 0.189 0.000 1.075 377 L CA 1.946 56.827 54.840 0.069 0.000 0.752 377 L CB -0.290 41.867 42.059 0.162 0.000 0.891 377 L HN 0.232 nan 8.230 nan 0.000 0.432 378 Q N -0.849 119.045 119.800 0.157 0.000 2.124 378 Q HA -0.247 4.097 4.340 0.006 0.000 0.202 378 Q C 2.182 178.171 176.000 -0.019 0.000 0.977 378 Q CA 1.425 57.315 55.803 0.144 0.000 0.850 378 Q CB -0.400 28.369 28.738 0.052 0.000 0.901 378 Q HN 0.371 nan 8.270 nan 0.000 0.429 379 K N 1.359 121.606 120.400 -0.255 0.000 2.063 379 K HA -0.144 4.180 4.320 0.006 0.000 0.208 379 K C 1.865 178.273 176.600 -0.319 0.000 1.048 379 K CA 1.469 57.367 56.287 -0.648 0.000 0.928 379 K CB -0.092 31.891 32.500 -0.863 0.000 0.713 379 K HN 0.279 nan 8.250 nan 0.000 0.442 380 M N -1.541 117.956 119.600 -0.171 0.000 2.200 380 M HA -0.133 4.351 4.480 0.006 0.000 0.265 380 M C 2.015 178.256 176.300 -0.098 0.000 1.066 380 M CA 1.466 56.684 55.300 -0.138 0.000 1.127 380 M CB -0.498 31.977 32.600 -0.209 0.000 1.379 380 M HN 0.153 nan 8.290 nan 0.000 0.420 381 W N 1.127 122.407 121.300 -0.034 0.000 2.388 381 W HA -0.102 4.562 4.660 0.006 0.000 0.294 381 W C 2.049 178.574 176.519 0.009 0.000 1.212 381 W CA 0.700 58.041 57.345 -0.006 0.000 1.271 381 W CB -0.318 29.129 29.460 -0.023 0.000 1.126 381 W HN 0.148 nan 8.180 nan 0.000 0.535 382 I N -0.802 119.891 120.570 0.205 0.000 2.353 382 I HA -0.232 3.942 4.170 0.006 0.000 0.248 382 I C 2.279 178.478 176.117 0.137 0.000 1.119 382 I CA 0.930 62.326 61.300 0.159 0.000 1.417 382 I CB -1.007 37.087 38.000 0.156 0.000 1.078 382 I HN -0.064 nan 8.210 nan 0.000 0.421 383 L N 0.826 122.113 121.223 0.107 0.000 2.012 383 L HA -0.237 4.106 4.340 0.006 0.000 0.210 383 L C 2.904 179.825 176.870 0.085 0.000 1.073 383 L CA 1.560 56.456 54.840 0.093 0.000 0.748 383 L CB -0.204 41.897 42.059 0.070 0.000 0.891 383 L HN 0.175 nan 8.230 nan 0.000 0.431 384 R N -0.247 120.337 120.500 0.141 0.000 2.075 384 R HA -0.201 4.143 4.340 0.006 0.000 0.232 384 R C 2.363 178.776 176.300 0.188 0.000 1.126 384 R CA 1.509 57.733 56.100 0.207 0.000 0.963 384 R CB -0.073 30.301 30.300 0.123 0.000 0.858 384 R HN 0.193 nan 8.270 nan 0.000 0.435 385 K N 0.222 120.728 120.400 0.176 0.000 2.074 385 K HA -0.176 4.148 4.320 0.006 0.000 0.209 385 K C 1.987 178.650 176.600 0.106 0.000 1.048 385 K CA 2.039 58.410 56.287 0.140 0.000 0.926 385 K CB -0.169 32.408 32.500 0.128 0.000 0.713 385 K HN 0.378 nan 8.250 nan 0.000 0.444 386 I N -2.583 118.029 120.570 0.070 0.000 2.480 386 I HA -0.048 4.126 4.170 0.006 0.000 0.251 386 I C 1.712 177.775 176.117 -0.090 0.000 1.124 386 I CA 1.081 62.375 61.300 -0.010 0.000 1.444 386 I CB -0.081 37.910 38.000 -0.016 0.000 1.098 386 I HN -0.026 nan 8.210 nan 0.000 0.428 387 I N 1.296 121.822 120.570 -0.074 0.000 2.928 387 I HA -0.183 3.991 4.170 0.006 0.000 0.266 387 I C 2.590 178.693 176.117 -0.023 0.000 1.234 387 I CA 0.755 61.971 61.300 -0.140 0.000 1.483 387 I CB -0.857 36.989 38.000 -0.256 0.000 1.097 387 I HN 0.472 nan 8.210 nan 0.000 0.455 388 H N 2.971 122.037 119.070 -0.007 0.000 2.265 388 H HA -0.167 4.393 4.556 0.006 0.000 0.295 388 H C -0.695 174.632 175.328 -0.001 0.000 1.084 388 H CA 2.198 58.264 56.048 0.031 0.000 1.261 388 H CB -1.034 28.759 29.762 0.052 0.000 1.360 388 H HN 0.173 nan 8.280 nan 0.000 0.487 389 P HA -0.021 nan 4.420 nan 0.000 0.229 389 P C 0.425 177.621 177.300 -0.174 0.000 1.160 389 P CA 0.651 63.625 63.100 -0.210 0.000 0.777 389 P CB -0.135 31.534 31.700 -0.052 0.000 0.814 390 M N -0.009 119.498 119.600 -0.155 0.000 2.245 390 M HA 0.200 4.683 4.480 0.006 0.000 0.344 390 M C 1.185 177.420 176.300 -0.108 0.000 1.170 390 M CA -0.022 55.197 55.300 -0.134 0.000 1.135 390 M CB 0.150 32.654 32.600 -0.161 0.000 1.574 390 M HN -0.074 nan 8.290 nan 0.000 0.452 391 G N 1.790 110.542 108.800 -0.080 0.000 2.636 391 G HA2 0.075 4.039 3.960 0.006 0.000 0.246 391 G HA3 0.075 4.039 3.960 0.006 0.000 0.246 391 G C 0.458 175.335 174.900 -0.038 0.000 1.216 391 G CA -0.469 44.596 45.100 -0.059 0.000 0.854 391 G HN 0.928 nan 8.290 nan 0.000 0.572 392 E N -0.323 119.861 120.200 -0.025 0.000 2.055 392 E HA -0.266 4.088 4.350 0.006 0.000 0.209 392 E C 2.414 179.011 176.600 -0.005 0.000 1.036 392 E CA 1.854 58.250 56.400 -0.007 0.000 0.849 392 E CB -0.212 29.482 29.700 -0.010 0.000 0.767 392 E HN 0.604 nan 8.360 nan 0.000 0.461 393 I N 1.126 121.686 120.570 -0.016 0.000 2.179 393 I HA -0.238 3.936 4.170 0.006 0.000 0.242 393 I C 2.041 178.158 176.117 0.000 0.000 1.088 393 I CA 1.068 62.358 61.300 -0.016 0.000 1.357 393 I CB -0.703 37.284 38.000 -0.022 0.000 1.051 393 I HN 0.014 nan 8.210 nan 0.000 0.409 394 D N 1.583 121.981 120.400 -0.003 0.000 2.106 394 D HA -0.191 4.453 4.640 0.006 0.000 0.191 394 D C 2.302 178.627 176.300 0.041 0.000 0.997 394 D CA 2.006 56.013 54.000 0.011 0.000 0.834 394 D CB -0.159 40.627 40.800 -0.024 0.000 0.956 394 D HN 0.377 nan 8.370 nan 0.000 0.448 395 A N 0.155 122.981 122.820 0.012 0.000 1.940 395 A HA -0.198 4.125 4.320 0.006 0.000 0.219 395 A C 2.093 179.715 177.584 0.064 0.000 1.176 395 A CA 1.545 53.592 52.037 0.016 0.000 0.631 395 A CB -0.342 18.653 19.000 -0.010 0.000 0.814 395 A HN 0.119 nan 8.150 nan 0.000 0.446 396 M N -0.785 118.848 119.600 0.054 0.000 2.134 396 M HA 0.011 4.495 4.480 0.006 0.000 0.262 396 M C 1.844 178.175 176.300 0.051 0.000 1.076 396 M CA 1.538 56.868 55.300 0.051 0.000 1.143 396 M CB -1.230 31.387 32.600 0.028 0.000 1.346 396 M HN 0.537 nan 8.290 nan 0.000 0.421 397 E N -0.998 119.233 120.200 0.052 0.000 2.114 397 E HA -0.266 4.088 4.350 0.006 0.000 0.199 397 E C 1.835 178.478 176.600 0.071 0.000 1.008 397 E CA 1.690 58.120 56.400 0.050 0.000 0.810 397 E CB -0.297 29.433 29.700 0.049 0.000 0.739 397 E HN 0.419 nan 8.360 nan 0.000 0.456 398 F N 0.405 120.333 119.950 -0.037 0.000 2.186 398 F HA -0.124 4.406 4.527 0.006 0.000 0.299 398 F C 1.797 177.570 175.800 -0.046 0.000 1.090 398 F CA 1.087 59.062 58.000 -0.042 0.000 1.307 398 F CB 0.012 38.978 39.000 -0.056 0.000 1.019 398 F HN -0.009 nan 8.300 nan 0.000 0.489 399 L N -0.236 120.979 121.223 -0.014 0.000 2.072 399 L HA -0.181 4.163 4.340 0.006 0.000 0.205 399 L C 2.314 179.115 176.870 -0.114 0.000 1.079 399 L CA 1.362 56.144 54.840 -0.097 0.000 0.752 399 L CB -0.463 41.585 42.059 -0.018 0.000 0.906 399 L HN 0.163 nan 8.230 nan 0.000 0.436 400 I N -0.210 120.324 120.570 -0.060 0.000 2.179 400 I HA -0.289 3.885 4.170 0.006 0.000 0.242 400 I C 2.007 178.079 176.117 -0.076 0.000 1.088 400 I CA 1.208 62.482 61.300 -0.043 0.000 1.357 400 I CB -0.575 37.420 38.000 -0.007 0.000 1.051 400 I HN 0.271 nan 8.210 nan 0.000 0.409 401 N N 1.067 119.703 118.700 -0.107 0.000 2.166 401 N HA -0.139 4.605 4.740 0.006 0.000 0.186 401 N C 1.681 177.096 175.510 -0.159 0.000 1.019 401 N CA 1.157 54.136 53.050 -0.117 0.000 0.856 401 N CB -0.180 38.238 38.487 -0.115 0.000 0.993 401 N HN 0.372 nan 8.380 nan 0.000 0.426 402 K N -0.043 120.204 120.400 -0.254 0.000 2.262 402 K HA 0.152 4.475 4.320 0.006 0.000 0.200 402 K C 1.816 178.333 176.600 -0.138 0.000 1.049 402 K CA 0.289 56.424 56.287 -0.254 0.000 0.979 402 K CB 0.076 32.303 32.500 -0.455 0.000 0.773 402 K HN 0.181 nan 8.250 nan 0.000 0.474 403 L N 0.552 121.710 121.223 -0.109 0.000 2.095 403 L HA -0.008 4.335 4.340 0.006 0.000 0.204 403 L C 2.392 179.240 176.870 -0.036 0.000 1.080 403 L CA 0.775 55.584 54.840 -0.050 0.000 0.759 403 L CB -0.396 41.645 42.059 -0.030 0.000 0.914 403 L HN 0.053 nan 8.230 nan 0.000 0.439 404 A N -0.398 122.397 122.820 -0.041 0.000 2.125 404 A HA -0.189 4.134 4.320 0.006 0.000 0.219 404 A C 2.216 179.784 177.584 -0.027 0.000 1.156 404 A CA 1.342 53.362 52.037 -0.028 0.000 0.671 404 A CB -0.554 18.430 19.000 -0.026 0.000 0.794 404 A HN 0.402 nan 8.150 nan 0.000 0.459 405 M N -0.233 119.346 119.600 -0.034 0.000 2.394 405 M HA -0.017 4.466 4.480 0.006 0.000 0.264 405 M C 1.063 177.352 176.300 -0.018 0.000 1.073 405 M CA 1.345 56.628 55.300 -0.028 0.000 1.111 405 M CB -0.253 32.326 32.600 -0.035 0.000 1.401 405 M HN 0.645 nan 8.290 nan 0.000 0.448 406 T N -2.969 111.577 114.554 -0.014 0.000 2.564 406 T HA 0.503 4.856 4.350 0.006 0.000 0.265 406 T C -0.636 174.062 174.700 -0.003 0.000 0.908 406 T CA -1.094 61.004 62.100 -0.004 0.000 1.166 406 T CB 2.131 71.005 68.868 0.010 0.000 1.497 406 T HN -0.076 nan 8.240 nan 0.000 0.484 407 K N -0.122 120.281 120.400 0.005 0.000 2.400 407 K HA 0.563 4.887 4.320 0.006 0.000 0.246 407 K C 1.188 177.805 176.600 0.028 0.000 0.995 407 K CA -0.586 55.705 56.287 0.006 0.000 0.840 407 K CB 1.695 34.193 32.500 -0.003 0.000 1.293 407 K HN 0.660 nan 8.250 nan 0.000 0.445 408 T N 0.481 115.052 114.554 0.029 0.000 2.649 408 T HA -0.257 4.097 4.350 0.006 0.000 0.268 408 T C 1.545 176.298 174.700 0.088 0.000 1.036 408 T CA 1.908 64.039 62.100 0.051 0.000 1.157 408 T CB -0.315 68.579 68.868 0.042 0.000 0.861 408 T HN 0.537 nan 8.240 nan 0.000 0.445 409 N N 1.448 120.202 118.700 0.090 0.000 2.062 409 N HA -0.116 4.628 4.740 0.006 0.000 0.191 409 N C 1.424 177.062 175.510 0.213 0.000 1.042 409 N CA 1.493 54.629 53.050 0.144 0.000 0.845 409 N CB -0.445 38.103 38.487 0.101 0.000 1.024 409 N HN 0.406 nan 8.380 nan 0.000 0.424 410 D N 0.467 120.947 120.400 0.133 0.000 2.350 410 D HA -0.147 4.497 4.640 0.006 0.000 0.216 410 D C 1.236 177.636 176.300 0.166 0.000 0.968 410 D CA 0.462 54.543 54.000 0.136 0.000 0.894 410 D CB -0.286 40.532 40.800 0.030 0.000 0.909 410 D HN 0.586 nan 8.370 nan 0.000 0.520 411 D N 0.561 121.052 120.400 0.151 0.000 2.218 411 D HA -0.206 4.437 4.640 0.006 0.000 0.204 411 D C 1.785 178.199 176.300 0.190 0.000 0.976 411 D CA 0.530 54.605 54.000 0.126 0.000 0.853 411 D CB -0.204 40.652 40.800 0.093 0.000 0.939 411 D HN 0.176 nan 8.370 nan 0.000 0.481 412 F N 0.132 120.144 119.950 0.103 0.000 2.220 412 F HA 0.096 4.627 4.527 0.006 0.000 0.290 412 F C 1.936 177.772 175.800 0.061 0.000 1.080 412 F CA 0.370 58.411 58.000 0.067 0.000 1.318 412 F CB -0.706 38.321 39.000 0.044 0.000 1.063 412 F HN -0.229 nan 8.300 nan 0.000 0.498 413 F N 1.358 121.232 119.950 -0.125 0.000 2.043 413 F HA -0.249 4.282 4.527 0.006 0.000 0.297 413 F C 2.561 178.239 175.800 -0.203 0.000 1.118 413 F CA 2.206 60.078 58.000 -0.213 0.000 1.202 413 F CB -0.779 38.189 39.000 -0.053 0.000 0.965 413 F HN -0.047 nan 8.300 nan 0.000 0.482 414 E N -0.514 119.749 120.200 0.104 0.000 2.085 414 E HA -0.206 4.148 4.350 0.006 0.000 0.194 414 E C 1.653 178.234 176.600 -0.032 0.000 0.994 414 E CA 1.270 57.688 56.400 0.031 0.000 0.801 414 E CB -0.317 29.404 29.700 0.035 0.000 0.743 414 E HN 0.195 nan 8.360 nan 0.000 0.453 415 M N -0.579 118.988 119.600 -0.055 0.000 2.551 415 M HA 0.151 4.635 4.480 0.006 0.000 0.252 415 M C 0.886 177.114 176.300 -0.122 0.000 1.219 415 M CA 0.158 55.427 55.300 -0.052 0.000 0.978 415 M CB 0.399 33.001 32.600 0.003 0.000 1.533 415 M HN 0.063 nan 8.290 nan 0.000 0.474 416 M N -1.132 118.317 119.600 -0.252 0.000 2.369 416 M HA 0.202 4.686 4.480 0.006 0.000 0.254 416 M C 0.690 176.903 176.300 -0.145 0.000 1.136 416 M CA 1.259 56.383 55.300 -0.293 0.000 1.190 416 M CB 0.125 32.398 32.600 -0.546 0.000 1.289 416 M HN 0.047 nan 8.290 nan 0.000 0.468 417 K N 0.000 120.329 120.400 -0.119 0.000 2.780 417 K HA 0.000 4.324 4.320 0.006 0.000 0.191 417 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 417 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543