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 1xpo_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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 N N 1.896 120.639 118.700 0.072 0.000 2.405 2 N HA 0.400 5.141 4.740 0.001 0.000 0.299 2 N C 0.374 175.906 175.510 0.038 0.000 1.075 2 N CA -0.417 52.679 53.050 0.077 0.000 0.884 2 N CB 2.304 40.840 38.487 0.083 0.000 1.194 2 N HN 0.749 nan 8.380 nan 0.000 0.491 3 L N 3.775 125.013 121.223 0.024 0.000 1.970 3 L HA -0.166 4.175 4.340 0.001 0.000 0.212 3 L C 2.380 179.257 176.870 0.012 0.000 1.071 3 L CA 2.409 57.249 54.840 -0.000 0.000 0.751 3 L CB -1.024 41.017 42.059 -0.029 0.000 0.889 3 L HN 0.846 nan 8.230 nan 0.000 0.432 4 T N -3.765 110.802 114.554 0.022 0.000 3.035 4 T HA -0.149 4.202 4.350 0.001 0.000 0.268 4 T C 1.696 176.407 174.700 0.019 0.000 1.109 4 T CA 1.176 63.288 62.100 0.021 0.000 1.119 4 T CB -0.407 68.477 68.868 0.027 0.000 0.900 4 T HN 0.513 nan 8.240 nan 0.000 0.503 5 E N 0.520 120.734 120.200 0.023 0.000 2.216 5 E HA 0.129 4.480 4.350 0.001 0.000 0.192 5 E C 1.862 178.467 176.600 0.009 0.000 0.988 5 E CA 0.292 56.703 56.400 0.018 0.000 0.834 5 E CB -0.141 29.574 29.700 0.024 0.000 0.772 5 E HN 0.481 nan 8.360 nan 0.000 0.479 6 L N 0.087 121.314 121.223 0.007 0.000 2.270 6 L HA -0.013 4.327 4.340 0.001 0.000 0.210 6 L C 2.130 179.003 176.870 0.004 0.000 1.104 6 L CA 0.647 55.487 54.840 -0.000 0.000 0.804 6 L CB 0.062 42.117 42.059 -0.006 0.000 0.937 6 L HN -0.023 nan 8.230 nan 0.000 0.450 7 K N -0.091 120.314 120.400 0.008 0.000 2.062 7 K HA -0.115 4.206 4.320 0.001 0.000 0.205 7 K C 1.692 178.292 176.600 0.001 0.000 1.051 7 K CA 1.280 57.572 56.287 0.007 0.000 0.941 7 K CB -0.105 32.399 32.500 0.007 0.000 0.719 7 K HN 0.220 nan 8.250 nan 0.000 0.440 8 N N 0.175 118.876 118.700 0.001 0.000 2.512 8 N HA -0.048 4.693 4.740 0.001 0.000 0.183 8 N C -0.580 174.929 175.510 -0.001 0.000 1.073 8 N CA 0.201 53.250 53.050 -0.001 0.000 0.911 8 N CB 0.320 38.808 38.487 0.002 0.000 0.964 8 N HN 0.060 nan 8.380 nan 0.000 0.447 9 T N 2.441 116.995 114.554 -0.001 0.000 2.901 9 T HA 0.143 4.494 4.350 0.001 0.000 0.301 9 T C -2.283 172.415 174.700 -0.003 0.000 1.012 9 T CA -1.030 61.068 62.100 -0.002 0.000 1.135 9 T CB 1.225 70.090 68.868 -0.004 0.000 0.936 9 T HN 0.050 nan 8.240 nan 0.000 0.539 10 P HA 0.008 nan 4.420 nan 0.000 0.269 10 P C 1.052 178.350 177.300 -0.003 0.000 1.211 10 P CA -0.229 62.869 63.100 -0.004 0.000 0.781 10 P CB 0.346 32.043 31.700 -0.004 0.000 0.877 11 V N 0.730 120.642 119.914 -0.003 0.000 2.407 11 V HA -0.215 3.906 4.120 0.001 0.000 0.248 11 V C 2.209 178.302 176.094 -0.002 0.000 1.055 11 V CA 2.332 64.631 62.300 -0.002 0.000 1.049 11 V CB -1.205 30.616 31.823 -0.002 0.000 0.662 11 V HN 0.556 nan 8.190 nan 0.000 0.455 12 S N -0.397 115.301 115.700 -0.003 0.000 2.355 12 S HA -0.195 4.275 4.470 0.001 0.000 0.222 12 S C 1.971 176.567 174.600 -0.005 0.000 1.031 12 S CA 1.487 59.685 58.200 -0.004 0.000 0.993 12 S CB -0.274 62.923 63.200 -0.004 0.000 0.859 12 S HN 0.688 nan 8.310 nan 0.000 0.453 13 E N 0.721 120.917 120.200 -0.006 0.000 2.204 13 E HA -0.097 4.254 4.350 0.001 0.000 0.195 13 E C 1.919 178.512 176.600 -0.012 0.000 0.990 13 E CA 0.712 57.107 56.400 -0.009 0.000 0.821 13 E CB -0.201 29.493 29.700 -0.009 0.000 0.750 13 E HN 0.403 nan 8.360 nan 0.000 0.477 14 L N 0.273 121.491 121.223 -0.008 0.000 2.023 14 L HA -0.156 4.184 4.340 0.001 0.000 0.205 14 L C 2.319 179.184 176.870 -0.008 0.000 1.073 14 L CA 0.964 55.799 54.840 -0.008 0.000 0.745 14 L CB -0.208 41.851 42.059 -0.000 0.000 0.900 14 L HN 0.140 nan 8.230 nan 0.000 0.435 15 I N -0.868 119.700 120.570 -0.003 0.000 2.315 15 I HA -0.249 3.921 4.170 0.001 0.000 0.248 15 I C 2.409 178.522 176.117 -0.006 0.000 1.117 15 I CA 1.309 62.608 61.300 -0.002 0.000 1.404 15 I CB -0.553 37.447 38.000 0.000 0.000 1.071 15 I HN 0.251 nan 8.210 nan 0.000 0.419 16 T N 1.199 115.748 114.554 -0.008 0.000 2.746 16 T HA -0.167 4.183 4.350 0.001 0.000 0.267 16 T C 1.946 176.638 174.700 -0.014 0.000 1.039 16 T CA 1.303 63.397 62.100 -0.010 0.000 1.142 16 T CB -0.314 68.548 68.868 -0.009 0.000 0.866 16 T HN 0.301 nan 8.240 nan 0.000 0.444 17 L N 0.700 121.911 121.223 -0.020 0.000 2.109 17 L HA 0.133 4.473 4.340 0.001 0.000 0.207 17 L C 2.586 179.437 176.870 -0.033 0.000 1.086 17 L CA 1.295 56.117 54.840 -0.031 0.000 0.760 17 L CB -0.604 41.430 42.059 -0.042 0.000 0.910 17 L HN 0.346 nan 8.230 nan 0.000 0.437 18 G N -1.129 107.656 108.800 -0.025 0.000 2.471 18 G HA2 -0.281 3.679 3.960 0.001 0.000 0.219 18 G HA3 -0.281 3.679 3.960 0.001 0.000 0.219 18 G C 1.351 176.243 174.900 -0.014 0.000 1.125 18 G CA 0.715 45.803 45.100 -0.021 0.000 0.775 18 G HN 0.380 nan 8.290 nan 0.000 0.548 19 E N 1.400 121.593 120.200 -0.011 0.000 2.072 19 E HA -0.059 4.291 4.350 0.001 0.000 0.191 19 E C 1.451 178.046 176.600 -0.008 0.000 0.985 19 E CA 0.515 56.910 56.400 -0.008 0.000 0.801 19 E CB -0.228 29.468 29.700 -0.006 0.000 0.750 19 E HN 0.264 nan 8.360 nan 0.000 0.452 20 N N 0.284 118.977 118.700 -0.011 0.000 2.878 20 N HA 0.032 4.772 4.740 0.001 0.000 0.282 20 N C -0.063 175.442 175.510 -0.008 0.000 1.284 20 N CA 0.254 53.299 53.050 -0.009 0.000 1.053 20 N CB 0.175 38.656 38.487 -0.010 0.000 1.382 20 N HN 0.257 nan 8.380 nan 0.000 0.529 21 M N -1.282 118.314 119.600 -0.006 0.000 3.741 21 M HA 0.115 4.596 4.480 0.001 0.000 0.507 21 M C 0.364 176.663 176.300 -0.001 0.000 1.722 21 M CA -0.023 55.276 55.300 -0.002 0.000 0.692 21 M CB 0.440 33.036 32.600 -0.007 0.000 1.492 21 M HN 0.206 nan 8.290 nan 0.000 0.555 22 G N 1.591 110.390 108.800 -0.002 0.000 2.153 22 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 22 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 22 G C -0.384 174.514 174.900 -0.004 0.000 0.994 22 G CA 0.326 45.424 45.100 -0.003 0.000 0.698 22 G HN 0.482 nan 8.290 nan 0.000 0.521 23 L N -0.107 121.113 121.223 -0.004 0.000 2.305 23 L HA 0.554 4.895 4.340 0.001 0.000 0.284 23 L C 1.045 177.914 176.870 -0.001 0.000 1.013 23 L CA -1.167 53.671 54.840 -0.003 0.000 0.819 23 L CB 1.331 43.388 42.059 -0.004 0.000 1.227 23 L HN -0.037 nan 8.230 nan 0.000 0.417 24 E N 1.951 122.151 120.200 0.000 0.000 2.033 24 E HA 0.059 4.410 4.350 0.001 0.000 0.194 24 E C -0.009 176.592 176.600 0.003 0.000 0.960 24 E CA 0.634 57.034 56.400 0.001 0.000 0.842 24 E CB 0.023 29.724 29.700 0.000 0.000 0.816 24 E HN 0.609 nan 8.360 nan 0.000 0.468 25 N N 1.175 119.878 118.700 0.004 0.000 2.420 25 N HA 0.167 4.908 4.740 0.001 0.000 0.262 25 N C 0.449 175.965 175.510 0.010 0.000 1.144 25 N CA -0.022 53.032 53.050 0.006 0.000 0.952 25 N CB 1.275 39.766 38.487 0.006 0.000 1.081 25 N HN 0.042 nan 8.380 nan 0.000 0.480 26 L N 1.251 122.479 121.223 0.009 0.000 2.860 26 L HA 0.250 4.590 4.340 0.001 0.000 0.251 26 L C 1.954 178.831 176.870 0.011 0.000 1.041 26 L CA 0.214 55.062 54.840 0.013 0.000 0.985 26 L CB -0.051 42.014 42.059 0.012 0.000 1.656 26 L HN 0.556 nan 8.230 nan 0.000 0.526 27 A N 0.214 123.038 122.820 0.007 0.000 2.067 27 A HA -0.108 4.212 4.320 0.001 0.000 0.219 27 A C 2.119 179.706 177.584 0.004 0.000 1.158 27 A CA 1.079 53.118 52.037 0.005 0.000 0.661 27 A CB -0.275 18.727 19.000 0.002 0.000 0.801 27 A HN 0.220 nan 8.150 nan 0.000 0.452 28 R N -0.434 120.069 120.500 0.005 0.000 2.127 28 R HA 0.079 4.420 4.340 0.001 0.000 0.217 28 R C 1.121 177.424 176.300 0.005 0.000 1.074 28 R CA 0.848 56.950 56.100 0.004 0.000 0.991 28 R CB -0.578 29.724 30.300 0.004 0.000 0.895 28 R HN 0.803 nan 8.270 nan 0.000 0.450 29 M N 0.049 119.655 119.600 0.010 0.000 2.371 29 M HA 0.379 4.860 4.480 0.001 0.000 0.301 29 M C -0.007 176.301 176.300 0.013 0.000 1.173 29 M CA -0.614 54.693 55.300 0.013 0.000 1.020 29 M CB 1.028 33.641 32.600 0.023 0.000 1.490 29 M HN -0.312 nan 8.290 nan 0.000 0.485 30 R N 0.965 121.472 120.500 0.012 0.000 2.734 30 R HA 0.059 4.400 4.340 0.001 0.000 0.266 30 R C 0.893 177.205 176.300 0.019 0.000 1.044 30 R CA -0.031 56.075 56.100 0.009 0.000 1.128 30 R CB 0.436 30.737 30.300 0.002 0.000 1.010 30 R HN 0.742 nan 8.270 nan 0.000 0.461 31 K N 1.668 122.075 120.400 0.013 0.000 2.103 31 K HA -0.248 4.072 4.320 0.001 0.000 0.207 31 K C 1.594 178.214 176.600 0.033 0.000 1.048 31 K CA 1.786 58.084 56.287 0.018 0.000 0.930 31 K CB 0.217 32.721 32.500 0.007 0.000 0.716 31 K HN 0.419 nan 8.250 nan 0.000 0.444 32 Q N 0.400 120.219 119.800 0.032 0.000 2.172 32 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 32 Q C 1.474 177.530 176.000 0.092 0.000 0.964 32 Q CA 1.290 57.123 55.803 0.050 0.000 0.855 32 Q CB 0.138 28.892 28.738 0.026 0.000 0.918 32 Q HN 0.293 nan 8.270 nan 0.000 0.444 33 D N -0.007 120.441 120.400 0.080 0.000 2.269 33 D HA -0.050 4.591 4.640 0.001 0.000 0.208 33 D C 1.628 178.025 176.300 0.161 0.000 0.963 33 D CA 0.734 54.811 54.000 0.128 0.000 0.864 33 D CB 0.190 41.036 40.800 0.077 0.000 0.936 33 D HN 0.303 nan 8.370 nan 0.000 0.505 34 I N 0.752 121.384 120.570 0.103 0.000 2.286 34 I HA -0.202 3.968 4.170 0.001 0.000 0.245 34 I C 2.300 178.470 176.117 0.089 0.000 1.104 34 I CA 0.686 62.033 61.300 0.078 0.000 1.397 34 I CB -0.083 37.943 38.000 0.044 0.000 1.072 34 I HN -0.081 nan 8.210 nan 0.000 0.417 35 I N -0.066 120.567 120.570 0.104 0.000 2.286 35 I HA -0.293 3.877 4.170 0.001 0.000 0.248 35 I C 2.404 178.620 176.117 0.166 0.000 1.115 35 I CA 1.387 62.749 61.300 0.103 0.000 1.392 35 I CB -0.442 37.612 38.000 0.091 0.000 1.065 35 I HN 0.130 nan 8.210 nan 0.000 0.418 36 F N 1.745 121.743 119.950 0.080 0.000 2.365 36 F HA -0.066 4.462 4.527 0.001 0.000 0.300 36 F C 2.308 178.177 175.800 0.115 0.000 1.090 36 F CA 0.894 58.977 58.000 0.137 0.000 1.408 36 F CB -0.124 38.956 39.000 0.133 0.000 1.060 36 F HN -0.004 nan 8.300 nan 0.000 0.534 37 A N 0.099 122.956 122.820 0.062 0.000 1.975 37 A HA 0.016 4.336 4.320 0.001 0.000 0.215 37 A C 2.106 179.665 177.584 -0.041 0.000 1.170 37 A CA 0.939 52.959 52.037 -0.029 0.000 0.656 37 A CB -0.699 18.322 19.000 0.034 0.000 0.821 37 A HN 0.278 nan 8.150 nan 0.000 0.449 38 I N 0.419 120.983 120.570 -0.010 0.000 2.208 38 I HA -0.224 3.946 4.170 0.001 0.000 0.245 38 I C 1.764 177.874 176.117 -0.012 0.000 1.097 38 I CA 1.501 62.788 61.300 -0.022 0.000 1.363 38 I CB -1.316 36.669 38.000 -0.024 0.000 1.051 38 I HN 0.433 nan 8.210 nan 0.000 0.413 39 L N -1.587 119.633 121.223 -0.004 0.000 2.700 39 L HA 0.324 4.665 4.340 0.001 0.000 0.234 39 L C 1.658 178.522 176.870 -0.011 0.000 1.156 39 L CA 0.320 55.190 54.840 0.048 0.000 0.946 39 L CB -0.845 41.244 42.059 0.050 0.000 1.216 39 L HN -0.151 nan 8.230 nan 0.000 0.493 40 K N 0.198 120.520 120.400 -0.129 0.000 2.283 40 K HA -0.007 4.313 4.320 0.001 0.000 0.202 40 K C 1.775 178.316 176.600 -0.098 0.000 1.048 40 K CA 1.373 57.527 56.287 -0.222 0.000 0.948 40 K CB 0.199 32.542 32.500 -0.262 0.000 0.742 40 K HN 0.435 nan 8.250 nan 0.000 0.458 41 Q N -2.454 117.330 119.800 -0.026 0.000 2.254 41 Q HA 0.023 4.364 4.340 0.001 0.000 0.259 41 Q C 0.981 177.007 176.000 0.044 0.000 0.815 41 Q CA 0.272 56.075 55.803 0.000 0.000 0.961 41 Q CB 0.425 29.165 28.738 0.003 0.000 1.140 41 Q HN 0.384 nan 8.270 nan 0.000 0.502 42 H N 1.036 120.086 119.070 -0.032 0.000 2.559 42 H HA 0.190 4.746 4.556 0.001 0.000 0.273 42 H C 0.893 176.210 175.328 -0.017 0.000 1.000 42 H CA 1.007 57.042 56.048 -0.023 0.000 1.195 42 H CB 0.347 30.095 29.762 -0.024 0.000 1.368 42 H HN 0.177 nan 8.280 nan 0.000 0.592 43 A N 0.041 122.853 122.820 -0.013 0.000 2.579 43 A HA 0.156 4.477 4.320 0.001 0.000 0.273 43 A C 1.208 178.764 177.584 -0.047 0.000 1.363 43 A CA -0.160 51.861 52.037 -0.027 0.000 0.953 43 A CB -0.278 18.785 19.000 0.105 0.000 1.034 43 A HN 0.312 nan 8.150 nan 0.000 0.536 44 K N -0.357 119.993 120.400 -0.083 0.000 2.618 44 K HA 0.267 4.588 4.320 0.001 0.000 0.207 44 K C 0.180 176.731 176.600 -0.083 0.000 1.058 44 K CA 0.088 56.337 56.287 -0.064 0.000 1.086 44 K CB 0.316 32.790 32.500 -0.043 0.000 0.827 44 K HN 0.297 nan 8.250 nan 0.000 0.481 45 S N -0.570 115.053 115.700 -0.127 0.000 2.603 45 S HA 0.312 4.782 4.470 0.001 0.000 0.232 45 S C 0.437 174.980 174.600 -0.095 0.000 1.016 45 S CA 0.094 58.222 58.200 -0.121 0.000 0.976 45 S CB 1.350 64.438 63.200 -0.187 0.000 0.921 45 S HN 0.648 nan 8.310 nan 0.000 0.516 46 G N 2.946 111.693 108.800 -0.088 0.000 2.456 46 G HA2 -0.162 3.799 3.960 0.001 0.000 0.204 46 G HA3 -0.162 3.799 3.960 0.001 0.000 0.204 46 G C -0.736 174.106 174.900 -0.097 0.000 1.193 46 G CA -0.181 44.878 45.100 -0.069 0.000 1.220 46 G HN 0.353 nan 8.290 nan 0.000 0.565 47 E N 0.954 121.090 120.200 -0.107 0.000 2.335 47 E HA 0.401 4.751 4.350 0.001 0.000 0.191 47 E C 0.355 176.755 176.600 -0.333 0.000 1.077 47 E CA 0.465 56.746 56.400 -0.198 0.000 1.010 47 E CB 0.361 29.978 29.700 -0.138 0.000 1.141 47 E HN 0.443 nan 8.360 nan 0.000 0.452 48 D N 1.137 121.400 120.400 -0.229 0.000 2.767 48 D HA 0.161 4.801 4.640 0.001 0.000 0.231 48 D C -0.966 175.196 176.300 -0.231 0.000 1.105 48 D CA -0.144 53.740 54.000 -0.194 0.000 1.024 48 D CB -0.282 40.424 40.800 -0.156 0.000 1.123 48 D HN 0.265 nan 8.370 nan 0.000 0.470 49 I N 1.801 122.090 120.570 -0.469 0.000 2.606 49 I HA 0.309 4.479 4.170 0.001 0.000 0.275 49 I C -2.044 173.731 176.117 -0.571 0.000 1.220 49 I CA -0.421 60.659 61.300 -0.367 0.000 1.098 49 I CB 0.218 38.066 38.000 -0.252 0.000 1.321 49 I HN -0.155 nan 8.210 nan 0.000 0.468 50 F N 5.029 124.967 119.950 -0.021 0.000 2.538 50 F HA 0.992 5.520 4.527 0.001 0.000 0.325 50 F C 0.880 176.663 175.800 -0.029 0.000 1.066 50 F CA -0.371 57.617 58.000 -0.020 0.000 0.946 50 F CB 2.223 41.221 39.000 -0.004 0.000 1.199 50 F HN 0.509 nan 8.300 nan 0.000 0.473 51 G N 0.250 109.151 108.800 0.168 0.000 2.548 51 G HA2 0.553 4.513 3.960 0.001 0.000 0.301 51 G HA3 0.553 4.513 3.960 0.001 0.000 0.301 51 G C -2.262 172.674 174.900 0.060 0.000 1.349 51 G CA -0.748 44.400 45.100 0.079 0.000 0.792 51 G HN 0.666 nan 8.290 nan 0.000 0.481 52 D N -1.925 118.498 120.400 0.038 0.000 2.812 52 D HA 0.693 5.334 4.640 0.001 0.000 0.318 52 D C 0.026 176.346 176.300 0.034 0.000 1.234 52 D CA -0.206 53.808 54.000 0.023 0.000 0.989 52 D CB 1.634 42.440 40.800 0.010 0.000 1.442 52 D HN 2.012 nan 8.370 nan 0.000 0.537 53 G N -1.043 107.778 108.800 0.035 0.000 2.312 53 G HA2 0.267 4.228 3.960 0.001 0.000 0.347 53 G HA3 0.267 4.228 3.960 0.001 0.000 0.347 53 G C -1.418 173.521 174.900 0.063 0.000 1.564 53 G CA -0.573 44.579 45.100 0.086 0.000 0.981 53 G HN 0.455 nan 8.290 nan 0.000 0.678 54 V N 1.607 121.593 119.914 0.120 0.000 2.470 54 V HA 0.378 4.499 4.120 0.001 0.000 0.276 54 V C 0.994 177.055 176.094 -0.056 0.000 1.040 54 V CA -0.281 62.006 62.300 -0.022 0.000 1.008 54 V CB 1.079 32.793 31.823 -0.182 0.000 0.990 54 V HN 0.873 nan 8.190 nan 0.000 0.477 55 L N 5.435 126.612 121.223 -0.077 0.000 2.416 55 L HA 0.324 4.665 4.340 0.001 0.000 0.272 55 L C 0.218 177.029 176.870 -0.099 0.000 1.161 55 L CA 0.750 55.544 54.840 -0.077 0.000 0.845 55 L CB 0.568 42.572 42.059 -0.092 0.000 1.119 55 L HN 0.814 nan 8.230 nan 0.000 0.464 56 E N 5.777 125.927 120.200 -0.083 0.000 2.235 56 E HA 0.282 4.632 4.350 0.001 0.000 0.252 56 E C -0.937 175.578 176.600 -0.141 0.000 0.886 56 E CA -0.818 55.526 56.400 -0.094 0.000 0.767 56 E CB 0.749 30.417 29.700 -0.054 0.000 1.205 56 E HN 0.552 nan 8.360 nan 0.000 0.421 57 I N 4.519 125.001 120.570 -0.147 0.000 2.754 57 I HA 0.150 4.321 4.170 0.001 0.000 0.285 57 I C 0.562 176.560 176.117 -0.198 0.000 1.166 57 I CA 0.089 61.278 61.300 -0.184 0.000 1.417 57 I CB 0.055 37.980 38.000 -0.125 0.000 1.382 57 I HN 0.620 nan 8.210 nan 0.000 0.588 58 L N 2.737 123.790 121.223 -0.284 0.000 2.211 58 L HA 0.296 4.637 4.340 0.001 0.000 0.259 58 L C 1.160 177.945 176.870 -0.142 0.000 1.031 58 L CA -0.602 54.078 54.840 -0.267 0.000 0.877 58 L CB 0.537 42.276 42.059 -0.533 0.000 1.457 58 L HN 0.407 nan 8.230 nan 0.000 0.466 59 Q N 0.214 119.973 119.800 -0.069 0.000 2.050 59 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 59 Q C 1.328 177.360 176.000 0.054 0.000 0.980 59 Q CA 2.128 57.937 55.803 0.011 0.000 0.840 59 Q CB -0.060 28.704 28.738 0.043 0.000 0.898 59 Q HN 0.574 nan 8.270 nan 0.000 0.424 60 D N -1.959 118.519 120.400 0.129 0.000 2.144 60 D HA -0.027 4.613 4.640 0.001 0.000 0.200 60 D C 1.056 177.462 176.300 0.178 0.000 0.978 60 D CA 1.697 55.825 54.000 0.213 0.000 0.833 60 D CB 0.366 41.413 40.800 0.412 0.000 0.961 60 D HN 0.520 nan 8.370 nan 0.000 0.470 61 G N 0.182 109.069 108.800 0.144 0.000 2.813 61 G HA2 -0.138 3.823 3.960 0.001 0.000 0.194 61 G HA3 -0.138 3.823 3.960 0.001 0.000 0.194 61 G C 0.353 175.291 174.900 0.064 0.000 1.010 61 G CA -0.004 45.144 45.100 0.080 0.000 0.771 61 G HN 0.336 nan 8.290 nan 0.000 0.485 62 F N 1.396 121.309 119.950 -0.063 0.000 2.375 62 F HA 0.810 5.338 4.527 0.001 0.000 0.313 62 F C 0.652 176.302 175.800 -0.250 0.000 1.176 62 F CA -0.322 57.596 58.000 -0.136 0.000 1.142 62 F CB 1.118 40.145 39.000 0.045 0.000 1.275 62 F HN 0.364 nan 8.300 nan 0.000 0.544 63 G N 0.066 108.557 108.800 -0.516 0.000 2.727 63 G HA2 0.661 4.622 3.960 0.001 0.000 0.289 63 G HA3 0.661 4.622 3.960 0.001 0.000 0.289 63 G C -2.317 172.152 174.900 -0.717 0.000 1.418 63 G CA -0.958 43.774 45.100 -0.613 0.000 0.818 63 G HN 0.580 nan 8.290 nan 0.000 0.486 64 F N -1.124 118.748 119.950 -0.130 0.000 2.603 64 F HA 0.553 5.081 4.527 0.001 0.000 0.317 64 F C -0.023 175.734 175.800 -0.071 0.000 1.066 64 F CA -0.831 57.121 58.000 -0.080 0.000 0.941 64 F CB 2.319 41.252 39.000 -0.112 0.000 1.291 64 F HN 0.145 nan 8.300 nan 0.000 0.472 65 L N 3.217 124.552 121.223 0.187 0.000 2.288 65 L HA 0.457 4.797 4.340 0.001 0.000 0.283 65 L C -0.294 176.649 176.870 0.122 0.000 1.072 65 L CA -0.581 54.321 54.840 0.103 0.000 0.862 65 L CB 0.367 42.469 42.059 0.071 0.000 1.245 65 L HN 0.440 nan 8.230 nan 0.000 0.432 66 R N 1.467 122.051 120.500 0.140 0.000 2.438 66 R HA 0.172 4.512 4.340 0.001 0.000 0.287 66 R C 0.268 176.745 176.300 0.294 0.000 1.077 66 R CA 0.056 56.281 56.100 0.209 0.000 1.034 66 R CB 1.110 31.567 30.300 0.263 0.000 0.993 66 R HN 0.451 nan 8.270 nan 0.000 0.459 67 S N 1.805 117.595 115.700 0.150 0.000 2.548 67 S HA 0.302 4.773 4.470 0.001 0.000 0.277 67 S C 1.068 175.534 174.600 -0.223 0.000 1.315 67 S CA -0.151 58.065 58.200 0.027 0.000 1.050 67 S CB 1.051 64.243 63.200 -0.014 0.000 0.918 67 S HN 0.680 nan 8.310 nan 0.000 0.497 68 A N 3.584 126.249 122.820 -0.258 0.000 2.119 68 A HA 0.013 4.334 4.320 0.001 0.000 0.216 68 A C 1.836 179.201 177.584 -0.365 0.000 1.152 68 A CA 1.114 52.809 52.037 -0.569 0.000 0.708 68 A CB -0.401 18.496 19.000 -0.172 0.000 0.805 68 A HN 0.976 nan 8.150 nan 0.000 0.460 69 D N 0.250 120.532 120.400 -0.197 0.000 2.277 69 D HA -0.094 4.546 4.640 0.001 0.000 0.208 69 D C 1.112 177.336 176.300 -0.126 0.000 0.962 69 D CA 1.489 55.416 54.000 -0.123 0.000 0.865 69 D CB -0.171 40.590 40.800 -0.064 0.000 0.939 69 D HN 0.432 nan 8.370 nan 0.000 0.510 70 S N -0.944 114.661 115.700 -0.158 0.000 2.624 70 S HA 0.327 4.797 4.470 0.001 0.000 0.246 70 S C 0.215 174.729 174.600 -0.144 0.000 1.072 70 S CA -0.248 57.883 58.200 -0.116 0.000 1.045 70 S CB 0.177 63.335 63.200 -0.069 0.000 0.851 70 S HN 0.082 nan 8.310 nan 0.000 0.480 71 S N 0.844 116.393 115.700 -0.252 0.000 3.587 71 S HA -0.231 4.240 4.470 0.001 0.000 0.337 71 S C -0.190 174.342 174.600 -0.113 0.000 1.119 71 S CA 0.861 58.922 58.200 -0.231 0.000 0.976 71 S CB -2.352 60.815 63.200 -0.056 0.000 0.922 71 S HN 1.041 nan 8.310 nan 0.000 0.503 72 Y N -3.508 116.797 120.300 0.009 0.000 3.689 72 Y HA -0.228 4.323 4.550 0.001 0.000 0.221 72 Y C 0.538 176.432 175.900 -0.011 0.000 1.247 72 Y CA 0.514 58.616 58.100 0.003 0.000 1.671 72 Y CB -1.986 36.483 38.460 0.014 0.000 1.521 72 Y HN 0.614 nan 8.280 nan 0.000 0.632 73 L N 1.240 122.495 121.223 0.054 0.000 2.361 73 L HA 0.558 4.898 4.340 0.001 0.000 0.278 73 L C 0.950 177.817 176.870 -0.005 0.000 1.113 73 L CA -0.126 54.725 54.840 0.017 0.000 0.849 73 L CB 0.639 42.691 42.059 -0.013 0.000 1.155 73 L HN 0.412 nan 8.230 nan 0.000 0.452 74 A N 4.016 126.819 122.820 -0.029 0.000 2.511 74 A HA 0.563 4.884 4.320 0.001 0.000 0.242 74 A C 0.432 177.960 177.584 -0.093 0.000 1.069 74 A CA 0.686 52.662 52.037 -0.102 0.000 0.763 74 A CB 0.153 19.077 19.000 -0.128 0.000 1.001 74 A HN 0.929 nan 8.150 nan 0.000 0.498 75 G N 1.241 109.969 108.800 -0.120 0.000 2.490 75 G HA2 0.513 4.473 3.960 0.001 0.000 0.308 75 G HA3 0.513 4.473 3.960 0.001 0.000 0.308 75 G C -2.641 172.299 174.900 0.066 0.000 1.286 75 G CA -0.068 45.014 45.100 -0.029 0.000 0.825 75 G HN 0.268 nan 8.290 nan 0.000 0.479 76 P HA 0.028 nan 4.420 nan 0.000 0.216 76 P C 1.078 178.491 177.300 0.187 0.000 1.153 76 P CA 1.199 64.315 63.100 0.027 0.000 0.848 76 P CB 0.205 31.720 31.700 -0.308 0.000 0.787 77 D N -0.290 120.199 120.400 0.149 0.000 2.221 77 D HA -0.099 4.541 4.640 0.001 0.000 0.204 77 D C -0.066 176.325 176.300 0.152 0.000 0.982 77 D CA 1.039 55.145 54.000 0.176 0.000 0.857 77 D CB -0.654 40.208 40.800 0.103 0.000 0.934 77 D HN 0.266 nan 8.370 nan 0.000 0.475 78 D N 0.338 120.784 120.400 0.077 0.000 2.493 78 D HA 0.059 4.700 4.640 0.001 0.000 0.240 78 D C -0.026 176.386 176.300 0.186 0.000 1.142 78 D CA 0.316 54.336 54.000 0.033 0.000 0.872 78 D CB 0.661 41.321 40.800 -0.233 0.000 1.173 78 D HN 0.021 nan 8.370 nan 0.000 0.467 79 I N 2.812 123.529 120.570 0.246 0.000 2.315 79 I HA 0.120 4.291 4.170 0.001 0.000 0.291 79 I C -0.241 176.106 176.117 0.385 0.000 1.006 79 I CA -0.918 60.573 61.300 0.319 0.000 1.265 79 I CB 0.477 38.581 38.000 0.173 0.000 1.387 79 I HN 0.308 nan 8.210 nan 0.000 0.475 80 Y N 7.437 127.944 120.300 0.345 0.000 2.425 80 Y HA 0.459 5.010 4.550 0.001 0.000 0.331 80 Y C -0.585 175.334 175.900 0.032 0.000 1.157 80 Y CA -0.261 57.927 58.100 0.145 0.000 1.372 80 Y CB 0.656 39.249 38.460 0.222 0.000 1.253 80 Y HN 0.310 nan 8.280 nan 0.000 0.536 81 V N 6.316 125.724 119.914 -0.842 0.000 2.487 81 V HA 0.266 4.387 4.120 0.001 0.000 0.298 81 V C -0.143 175.344 176.094 -1.011 0.000 1.028 81 V CA -0.987 60.859 62.300 -0.756 0.000 0.860 81 V CB 1.407 33.000 31.823 -0.384 0.000 0.991 81 V HN 0.873 nan 8.190 nan 0.000 0.427 82 S N 5.133 120.372 115.700 -0.768 0.000 2.565 82 S HA 0.312 4.783 4.470 0.001 0.000 0.276 82 S C -1.454 173.041 174.600 -0.176 0.000 1.326 82 S CA -1.090 56.884 58.200 -0.376 0.000 1.045 82 S CB 1.308 64.436 63.200 -0.120 0.000 0.918 82 S HN 0.621 nan 8.310 nan 0.000 0.505 83 P HA -0.082 nan 4.420 nan 0.000 0.223 83 P C 1.325 178.614 177.300 -0.018 0.000 1.144 83 P CA 0.935 64.025 63.100 -0.018 0.000 0.783 83 P CB -0.077 31.647 31.700 0.039 0.000 0.771 84 S N -1.221 114.467 115.700 -0.020 0.000 2.428 84 S HA -0.159 4.312 4.470 0.001 0.000 0.230 84 S C 1.900 176.487 174.600 -0.021 0.000 1.014 84 S CA 0.807 59.003 58.200 -0.007 0.000 0.957 84 S CB -0.916 62.285 63.200 0.002 0.000 0.784 84 S HN 0.235 nan 8.310 nan 0.000 0.499 85 Q N 0.210 119.960 119.800 -0.083 0.000 2.212 85 Q HA 0.185 4.525 4.340 0.001 0.000 0.199 85 Q C 1.932 177.887 176.000 -0.076 0.000 0.950 85 Q CA 0.708 56.422 55.803 -0.147 0.000 0.863 85 Q CB -0.149 28.424 28.738 -0.275 0.000 0.944 85 Q HN 0.477 nan 8.270 nan 0.000 0.465 86 I N 0.691 121.224 120.570 -0.062 0.000 2.394 86 I HA -0.220 3.950 4.170 0.001 0.000 0.251 86 I C 2.307 178.441 176.117 0.029 0.000 1.136 86 I CA 1.330 62.615 61.300 -0.025 0.000 1.425 86 I CB -0.889 37.081 38.000 -0.050 0.000 1.079 86 I HN 0.237 nan 8.210 nan 0.000 0.425 87 R N 1.174 121.695 120.500 0.034 0.000 2.066 87 R HA -0.113 4.228 4.340 0.001 0.000 0.232 87 R C 2.539 178.885 176.300 0.078 0.000 1.131 87 R CA 1.273 57.400 56.100 0.045 0.000 0.955 87 R CB 0.044 30.365 30.300 0.036 0.000 0.851 87 R HN 0.265 nan 8.270 nan 0.000 0.432 88 R N -0.776 119.806 120.500 0.137 0.000 2.057 88 R HA -0.057 4.283 4.340 0.001 0.000 0.229 88 R C 2.149 178.561 176.300 0.186 0.000 1.136 88 R CA 1.615 57.821 56.100 0.178 0.000 0.952 88 R CB -0.328 30.145 30.300 0.289 0.000 0.848 88 R HN 0.235 nan 8.270 nan 0.000 0.430 89 F N 0.777 120.714 119.950 -0.021 0.000 2.748 89 F HA 0.031 4.559 4.527 0.001 0.000 0.299 89 F C 0.329 176.114 175.800 -0.025 0.000 1.154 89 F CA -0.173 57.815 58.000 -0.022 0.000 1.446 89 F CB -0.099 38.886 39.000 -0.026 0.000 1.112 89 F HN 0.085 nan 8.300 nan 0.000 0.584 90 N N 1.838 120.619 118.700 0.134 0.000 2.573 90 N HA -0.206 4.534 4.740 0.001 0.000 0.280 90 N C -1.315 174.220 175.510 0.043 0.000 1.187 90 N CA 0.314 53.397 53.050 0.056 0.000 0.717 90 N CB -0.948 37.552 38.487 0.021 0.000 0.899 90 N HN 0.257 nan 8.380 nan 0.000 0.546 91 L N 1.782 123.020 121.223 0.026 0.000 2.333 91 L HA 0.651 4.992 4.340 0.001 0.000 0.269 91 L C 0.850 177.697 176.870 -0.038 0.000 1.010 91 L CA -0.951 53.887 54.840 -0.004 0.000 0.818 91 L CB 2.041 44.094 42.059 -0.010 0.000 1.306 91 L HN 0.236 nan 8.230 nan 0.000 0.430 92 R N -0.408 120.058 120.500 -0.056 0.000 2.888 92 R HA 0.409 4.749 4.340 0.001 0.000 0.266 92 R C -0.629 175.619 176.300 -0.087 0.000 1.020 92 R CA -0.848 55.206 56.100 -0.075 0.000 0.963 92 R CB 2.108 32.354 30.300 -0.091 0.000 1.197 92 R HN 0.551 nan 8.270 nan 0.000 0.481 93 T N -0.392 114.107 114.554 -0.090 0.000 2.867 93 T HA 0.299 4.649 4.350 0.001 0.000 0.297 93 T C 1.062 175.699 174.700 -0.104 0.000 0.989 93 T CA 1.588 63.630 62.100 -0.097 0.000 1.159 93 T CB 0.140 68.957 68.868 -0.084 0.000 0.928 93 T HN 0.786 nan 8.240 nan 0.000 0.538 94 G N 4.237 112.964 108.800 -0.122 0.000 2.255 94 G HA2 -0.146 3.815 3.960 0.001 0.000 0.196 94 G HA3 -0.146 3.815 3.960 0.001 0.000 0.196 94 G C -0.205 174.623 174.900 -0.119 0.000 0.998 94 G CA -0.139 44.883 45.100 -0.131 0.000 0.656 94 G HN 0.721 nan 8.290 nan 0.000 0.490 95 D N 1.928 122.261 120.400 -0.110 0.000 2.350 95 D HA 0.470 5.111 4.640 0.001 0.000 0.249 95 D C 0.522 176.743 176.300 -0.131 0.000 1.119 95 D CA 0.614 54.546 54.000 -0.114 0.000 0.886 95 D CB 1.187 41.933 40.800 -0.090 0.000 1.195 95 D HN 0.120 nan 8.370 nan 0.000 0.437 96 T N 2.302 116.744 114.554 -0.186 0.000 2.856 96 T HA 0.502 4.853 4.350 0.001 0.000 0.292 96 T C 0.558 175.133 174.700 -0.209 0.000 0.980 96 T CA -0.305 61.660 62.100 -0.225 0.000 1.091 96 T CB 0.609 69.229 68.868 -0.414 0.000 0.936 96 T HN 0.176 nan 8.240 nan 0.000 0.503 97 I N 1.867 122.352 120.570 -0.142 0.000 2.582 97 I HA 0.395 4.566 4.170 0.001 0.000 0.292 97 I C -0.264 175.813 176.117 -0.067 0.000 1.066 97 I CA -0.628 60.614 61.300 -0.098 0.000 1.053 97 I CB 2.298 40.255 38.000 -0.072 0.000 1.241 97 I HN 0.533 nan 8.210 nan 0.000 0.421 98 S N 2.828 118.501 115.700 -0.046 0.000 2.521 98 S HA 0.956 5.427 4.470 0.001 0.000 0.295 98 S C -0.155 174.471 174.600 0.043 0.000 1.098 98 S CA -0.657 57.543 58.200 -0.001 0.000 0.999 98 S CB 2.148 65.336 63.200 -0.020 0.000 1.034 98 S HN 1.016 nan 8.310 nan 0.000 0.483 99 G N 1.882 110.756 108.800 0.122 0.000 2.321 99 G HA2 0.358 4.319 3.960 0.001 0.000 0.296 99 G HA3 0.358 4.319 3.960 0.001 0.000 0.296 99 G C -2.040 173.063 174.900 0.338 0.000 1.287 99 G CA -1.034 44.195 45.100 0.215 0.000 0.846 99 G HN 0.677 nan 8.290 nan 0.000 0.508 100 K N -0.882 119.679 120.400 0.267 0.000 2.126 100 K HA 0.715 5.036 4.320 0.001 0.000 0.257 100 K C -0.928 175.644 176.600 -0.046 0.000 1.007 100 K CA -0.437 55.829 56.287 -0.035 0.000 0.928 100 K CB 1.523 33.955 32.500 -0.113 0.000 1.013 100 K HN 0.257 nan 8.250 nan 0.000 0.473 101 I N 1.758 122.260 120.570 -0.114 0.000 2.476 101 I HA 0.187 4.357 4.170 0.001 0.000 0.281 101 I C -0.480 175.689 176.117 0.085 0.000 1.040 101 I CA -0.803 60.495 61.300 -0.004 0.000 1.094 101 I CB 1.596 39.546 38.000 -0.083 0.000 1.219 101 I HN 0.596 nan 8.210 nan 0.000 0.450 102 R N 5.252 125.837 120.500 0.141 0.000 2.442 102 R HA 0.495 4.835 4.340 0.001 0.000 0.291 102 R C -2.631 173.840 176.300 0.285 0.000 1.069 102 R CA -1.417 54.776 56.100 0.154 0.000 1.022 102 R CB -0.332 30.025 30.300 0.094 0.000 0.976 102 R HN 0.170 nan 8.270 nan 0.000 0.443 103 P HA 0.023 nan 4.420 nan 0.000 0.267 103 P C -2.281 174.977 177.300 -0.070 0.000 1.200 103 P CA -1.060 62.108 63.100 0.113 0.000 0.772 103 P CB 0.032 31.773 31.700 0.068 0.000 0.855 104 P HA -0.020 nan 4.420 nan 0.000 0.259 104 P C -0.058 177.183 177.300 -0.098 0.000 1.211 104 P CA 0.286 63.278 63.100 -0.179 0.000 0.810 104 P CB 0.002 31.551 31.700 -0.252 0.000 0.815 105 K N 2.010 122.380 120.400 -0.050 0.000 2.149 105 K HA 0.197 4.517 4.320 0.001 0.000 0.245 105 K C 0.069 176.641 176.600 -0.046 0.000 1.024 105 K CA -0.688 55.577 56.287 -0.037 0.000 0.899 105 K CB 0.490 32.980 32.500 -0.015 0.000 1.038 105 K HN 0.064 nan 8.250 nan 0.000 0.496 106 E N 0.052 120.229 120.200 -0.038 0.000 2.498 106 E HA 0.102 4.452 4.350 0.001 0.000 0.252 106 E C 0.223 176.797 176.600 -0.043 0.000 1.025 106 E CA 1.645 58.020 56.400 -0.040 0.000 0.938 106 E CB -0.261 29.420 29.700 -0.032 0.000 0.947 106 E HN 0.800 nan 8.360 nan 0.000 0.478 107 G N 3.635 112.403 108.800 -0.053 0.000 2.226 107 G HA2 -0.157 3.803 3.960 0.001 0.000 0.176 107 G HA3 -0.157 3.803 3.960 0.001 0.000 0.176 107 G C -0.318 174.535 174.900 -0.079 0.000 1.042 107 G CA -0.168 44.896 45.100 -0.060 0.000 0.732 107 G HN 0.470 nan 8.290 nan 0.000 0.494 108 E N -1.443 118.705 120.200 -0.087 0.000 2.390 108 E HA 0.438 4.789 4.350 0.001 0.000 0.280 108 E C 0.630 177.158 176.600 -0.120 0.000 0.992 108 E CA -0.877 55.460 56.400 -0.106 0.000 0.790 108 E CB 1.483 31.131 29.700 -0.086 0.000 1.248 108 E HN 0.146 nan 8.360 nan 0.000 0.447 109 R N 0.714 121.129 120.500 -0.143 0.000 2.194 109 R HA 0.183 4.523 4.340 0.001 0.000 0.194 109 R C 0.110 176.223 176.300 -0.311 0.000 0.985 109 R CA 0.269 56.222 56.100 -0.244 0.000 1.104 109 R CB 0.459 30.567 30.300 -0.319 0.000 1.092 109 R HN 0.345 nan 8.270 nan 0.000 0.555 110 Y N -0.721 119.553 120.300 -0.043 0.000 2.458 110 Y HA 0.247 4.797 4.550 0.001 0.000 0.322 110 Y C 0.505 176.456 175.900 0.086 0.000 1.259 110 Y CA -0.903 57.233 58.100 0.061 0.000 1.302 110 Y CB 0.418 39.030 38.460 0.252 0.000 1.314 110 Y HN -0.210 nan 8.280 nan 0.000 0.509 111 F N 0.370 120.580 119.950 0.434 0.000 2.408 111 F HA 0.474 5.001 4.527 0.001 0.000 0.303 111 F C 0.257 176.265 175.800 0.346 0.000 1.268 111 F CA 0.209 58.403 58.000 0.323 0.000 1.218 111 F CB 0.298 39.469 39.000 0.285 0.000 1.283 111 F HN 0.395 nan 8.300 nan 0.000 0.545 112 A N 1.295 124.424 122.820 0.514 0.000 2.488 112 A HA 0.561 4.881 4.320 0.001 0.000 0.298 112 A C -1.738 175.968 177.584 0.204 0.000 1.044 112 A CA -0.743 51.514 52.037 0.367 0.000 0.693 112 A CB 1.032 20.251 19.000 0.365 0.000 1.272 112 A HN 0.614 nan 8.150 nan 0.000 0.402 113 L N 2.277 123.552 121.223 0.087 0.000 2.462 113 L HA 0.230 4.570 4.340 0.001 0.000 0.272 113 L C 0.824 177.690 176.870 -0.007 0.000 1.166 113 L CA 0.077 54.924 54.840 0.012 0.000 0.880 113 L CB 0.700 42.719 42.059 -0.066 0.000 1.142 113 L HN 0.839 nan 8.230 nan 0.000 0.473 114 L N 4.259 125.486 121.223 0.006 0.000 2.187 114 L HA 0.275 4.615 4.340 0.001 0.000 0.197 114 L C 0.422 177.284 176.870 -0.014 0.000 1.090 114 L CA 1.100 55.944 54.840 0.006 0.000 0.781 114 L CB -0.172 41.896 42.059 0.016 0.000 0.956 114 L HN 0.691 nan 8.230 nan 0.000 0.463 115 K N -0.593 119.815 120.400 0.012 0.000 2.507 115 K HA 0.489 4.809 4.320 0.001 0.000 0.251 115 K C -1.555 175.061 176.600 0.026 0.000 0.943 115 K CA -0.678 55.620 56.287 0.018 0.000 0.794 115 K CB 1.802 34.349 32.500 0.078 0.000 1.188 115 K HN -0.113 nan 8.250 nan 0.000 0.428 116 V N 4.368 124.261 119.914 -0.034 0.000 2.488 116 V HA 0.129 4.249 4.120 0.001 0.000 0.277 116 V C 0.511 176.677 176.094 0.120 0.000 1.046 116 V CA -0.445 61.858 62.300 0.005 0.000 0.986 116 V CB 1.119 32.879 31.823 -0.106 0.000 0.989 116 V HN 0.832 nan 8.190 nan 0.000 0.475 117 N N 2.027 120.777 118.700 0.082 0.000 2.516 117 N HA 0.123 4.863 4.740 0.001 0.000 0.197 117 N C 0.298 175.837 175.510 0.049 0.000 1.064 117 N CA 0.305 53.394 53.050 0.064 0.000 0.866 117 N CB 0.832 39.329 38.487 0.017 0.000 1.255 117 N HN 0.639 nan 8.380 nan 0.000 0.447 118 E N 0.781 120.997 120.200 0.027 0.000 2.275 118 E HA 0.382 4.733 4.350 0.001 0.000 0.270 118 E C -1.238 175.344 176.600 -0.031 0.000 0.882 118 E CA -0.427 55.973 56.400 0.001 0.000 0.758 118 E CB 3.184 32.866 29.700 -0.030 0.000 1.195 118 E HN -0.266 nan 8.360 nan 0.000 0.419 119 V N 4.122 124.027 119.914 -0.015 0.000 2.443 119 V HA 0.217 4.338 4.120 0.001 0.000 0.293 119 V C 0.122 176.170 176.094 -0.078 0.000 1.021 119 V CA -0.905 61.370 62.300 -0.041 0.000 0.848 119 V CB 1.335 33.186 31.823 0.047 0.000 0.998 119 V HN 0.700 nan 8.190 nan 0.000 0.424 120 N N 4.686 123.238 118.700 -0.246 0.000 2.721 120 N HA -0.253 4.488 4.740 0.001 0.000 0.249 120 N C 0.243 175.632 175.510 -0.201 0.000 1.072 120 N CA 1.203 54.039 53.050 -0.357 0.000 0.710 120 N CB -1.021 37.272 38.487 -0.322 0.000 0.993 120 N HN 0.886 nan 8.380 nan 0.000 0.547 121 F N -2.857 117.066 119.950 -0.045 0.000 3.006 121 F HA -0.299 4.229 4.527 0.001 0.000 0.289 121 F C 0.621 176.469 175.800 0.080 0.000 0.772 121 F CA 1.268 59.273 58.000 0.009 0.000 1.162 121 F CB -1.784 37.211 39.000 -0.008 0.000 1.382 121 F HN 0.397 nan 8.300 nan 0.000 0.406 122 D N -0.406 120.119 120.400 0.207 0.000 2.601 122 D HA 0.501 5.141 4.640 0.001 0.000 0.230 122 D C -0.504 175.861 176.300 0.108 0.000 1.106 122 D CA -0.966 53.153 54.000 0.198 0.000 0.873 122 D CB 1.224 42.214 40.800 0.317 0.000 1.515 122 D HN 0.017 nan 8.370 nan 0.000 0.468 123 K N 3.081 123.525 120.400 0.073 0.000 2.530 123 K HA 0.080 4.401 4.320 0.001 0.000 0.280 123 K C -1.781 174.841 176.600 0.036 0.000 1.004 123 K CA -0.739 55.574 56.287 0.043 0.000 1.071 123 K CB 0.623 33.133 32.500 0.017 0.000 0.876 123 K HN 0.231 nan 8.250 nan 0.000 0.487 124 P HA -0.214 nan 4.420 nan 0.000 0.219 124 P C -0.672 176.594 177.300 -0.057 0.000 1.151 124 P CA 1.458 64.608 63.100 0.083 0.000 0.850 124 P CB 0.141 31.948 31.700 0.179 0.000 0.784 125 E N 0.843 120.967 120.200 -0.126 0.000 1.936 125 E HA 0.281 4.632 4.350 0.001 0.000 0.267 125 E C -0.157 176.396 176.600 -0.080 0.000 1.076 125 E CA 0.098 56.398 56.400 -0.166 0.000 0.870 125 E CB -0.286 29.300 29.700 -0.189 0.000 1.093 125 E HN 0.301 nan 8.360 nan 0.000 0.411 130 K N 3.539 123.930 120.400 -0.016 0.000 2.453 130 K HA 0.134 4.454 4.320 0.001 0.000 0.280 130 K C 0.481 177.075 176.600 -0.011 0.000 1.045 130 K CA -0.108 56.173 56.287 -0.010 0.000 1.059 130 K CB 0.425 32.923 32.500 -0.004 0.000 0.901 130 K HN 0.544 nan 8.250 nan 0.000 0.475 131 I N 5.068 125.619 120.570 -0.030 0.000 2.836 131 I HA -0.113 4.057 4.170 0.001 0.000 0.285 131 I C 1.263 177.372 176.117 -0.014 0.000 1.174 131 I CA -0.081 61.173 61.300 -0.077 0.000 1.405 131 I CB 0.645 38.536 38.000 -0.181 0.000 1.385 131 I HN 0.895 nan 8.210 nan 0.000 0.594 132 L N 6.788 127.999 121.223 -0.020 0.000 2.187 132 L HA -0.199 4.142 4.340 0.001 0.000 0.213 132 L C 1.805 178.821 176.870 0.243 0.000 1.100 132 L CA 1.763 56.656 54.840 0.088 0.000 0.765 132 L CB -0.354 41.755 42.059 0.084 0.000 0.904 132 L HN 0.694 nan 8.230 nan 0.000 0.437 133 F N -0.459 119.487 119.950 -0.008 0.000 2.307 133 F HA -0.193 4.335 4.527 0.001 0.000 0.301 133 F C 2.110 177.906 175.800 -0.007 0.000 1.076 133 F CA 0.188 58.183 58.000 -0.007 0.000 1.383 133 F CB 0.036 39.034 39.000 -0.004 0.000 1.055 133 F HN 0.235 nan 8.300 nan 0.000 0.526 134 E N -0.397 119.912 120.200 0.183 0.000 2.460 134 E HA 0.053 4.403 4.350 0.001 0.000 0.200 134 E C -0.078 176.558 176.600 0.060 0.000 1.011 134 E CA 0.030 56.487 56.400 0.095 0.000 0.912 134 E CB -0.330 29.411 29.700 0.068 0.000 0.953 134 E HN 0.263 nan 8.360 nan 0.000 0.494 135 N N 0.937 119.676 118.700 0.065 0.000 2.453 135 N HA 0.142 4.882 4.740 0.001 0.000 0.253 135 N C 0.053 175.581 175.510 0.030 0.000 1.252 135 N CA 0.170 53.244 53.050 0.040 0.000 0.917 135 N CB 0.767 39.278 38.487 0.040 0.000 1.117 135 N HN -0.033 nan 8.380 nan 0.000 0.442 136 L N -0.058 121.175 121.223 0.016 0.000 2.387 136 L HA 0.529 4.869 4.340 0.001 0.000 0.266 136 L C 0.459 177.330 176.870 0.001 0.000 1.059 136 L CA -0.753 54.090 54.840 0.006 0.000 0.801 136 L CB 1.248 43.308 42.059 0.001 0.000 1.223 136 L HN 0.593 nan 8.230 nan 0.000 0.456 137 T N -1.492 113.058 114.554 -0.006 0.000 3.155 137 T HA 0.522 4.872 4.350 0.001 0.000 0.384 137 T C -2.320 172.371 174.700 -0.015 0.000 1.351 137 T CA -1.391 60.703 62.100 -0.010 0.000 1.198 137 T CB 0.462 69.321 68.868 -0.014 0.000 1.106 137 T HN 0.224 nan 8.240 nan 0.000 0.564 138 P HA 0.416 nan 4.420 nan 0.000 0.279 138 P C -0.230 177.046 177.300 -0.040 0.000 1.282 138 P CA -0.950 62.131 63.100 -0.032 0.000 0.788 138 P CB 0.849 32.528 31.700 -0.035 0.000 1.139 139 L N 1.000 122.168 121.223 -0.093 0.000 2.865 139 L HA 0.148 4.489 4.340 0.001 0.000 0.233 139 L C 0.354 176.960 176.870 -0.440 0.000 1.320 139 L CA -0.068 54.666 54.840 -0.177 0.000 1.225 139 L CB -1.537 40.397 42.059 -0.207 0.000 1.542 139 L HN 0.613 nan 8.230 nan 0.000 0.432 140 H N -1.884 117.163 119.070 -0.038 0.000 2.932 140 H HA -0.353 4.204 4.556 0.001 0.000 0.290 140 H C 1.173 176.477 175.328 -0.040 0.000 1.108 140 H CA 0.838 56.860 56.048 -0.043 0.000 1.172 140 H CB -1.422 28.309 29.762 -0.051 0.000 1.325 140 H HN 0.459 nan 8.280 nan 0.000 0.354 141 A N 0.264 122.955 122.820 -0.215 0.000 1.897 141 A HA -0.080 4.241 4.320 0.001 0.000 0.215 141 A C 1.403 178.957 177.584 -0.050 0.000 1.181 141 A CA 0.786 52.725 52.037 -0.163 0.000 0.620 141 A CB -0.072 18.827 19.000 -0.168 0.000 0.821 141 A HN 0.595 nan 8.150 nan 0.000 0.443 142 N N 1.570 120.248 118.700 -0.036 0.000 2.454 142 N HA 0.172 4.913 4.740 0.001 0.000 0.254 142 N C 0.205 175.711 175.510 -0.006 0.000 1.228 142 N CA 1.171 54.210 53.050 -0.018 0.000 0.900 142 N CB 0.187 38.665 38.487 -0.016 0.000 1.089 142 N HN 0.589 nan 8.380 nan 0.000 0.449 143 S N -0.048 115.651 115.700 -0.003 0.000 4.026 143 S HA -0.276 4.194 4.470 0.001 0.000 0.305 143 S C 0.237 174.830 174.600 -0.012 0.000 0.787 143 S CA 0.371 58.574 58.200 0.005 0.000 1.314 143 S CB -1.055 62.153 63.200 0.014 0.000 1.849 143 S HN 0.754 nan 8.310 nan 0.000 0.444 144 R N 3.112 123.610 120.500 -0.003 0.000 2.577 144 R HA 0.760 5.101 4.340 0.001 0.000 0.269 144 R C -0.250 176.010 176.300 -0.065 0.000 1.084 144 R CA -1.087 54.998 56.100 -0.025 0.000 1.163 144 R CB 0.435 30.735 30.300 -0.000 0.000 1.100 144 R HN 0.566 nan 8.270 nan 0.000 0.547 145 L N 1.365 122.508 121.223 -0.133 0.000 2.313 145 L HA 0.554 4.895 4.340 0.001 0.000 0.283 145 L C 0.207 177.094 176.870 0.028 0.000 1.013 145 L CA -0.839 53.877 54.840 -0.205 0.000 0.816 145 L CB 1.595 43.396 42.059 -0.429 0.000 1.236 145 L HN 0.543 nan 8.230 nan 0.000 0.419 146 R N 3.250 123.857 120.500 0.178 0.000 2.474 146 R HA 0.670 5.011 4.340 0.001 0.000 0.295 146 R C -0.513 175.840 176.300 0.089 0.000 0.980 146 R CA -0.822 55.335 56.100 0.095 0.000 0.934 146 R CB 1.920 32.260 30.300 0.066 0.000 1.101 146 R HN 0.497 nan 8.270 nan 0.000 0.469 153 S N -0.830 114.876 115.700 0.010 0.000 2.593 153 S HA 0.527 4.997 4.470 0.001 0.000 0.297 153 S C 1.374 175.977 174.600 0.005 0.000 1.112 153 S CA 0.782 58.984 58.200 0.004 0.000 1.043 153 S CB 1.476 64.675 63.200 -0.001 0.000 1.054 153 S HN 1.576 nan 8.310 nan 0.000 0.516 154 T N -1.293 113.261 114.554 -0.001 0.000 2.977 154 T HA -0.069 4.281 4.350 0.001 0.000 0.271 154 T C 0.943 175.641 174.700 -0.005 0.000 1.105 154 T CA 1.243 63.343 62.100 -0.000 0.000 1.116 154 T CB -0.710 68.153 68.868 -0.008 0.000 0.878 154 T HN 0.768 nan 8.240 nan 0.000 0.509 155 E N 0.860 121.055 120.200 -0.009 0.000 2.511 155 E HA -0.004 4.346 4.350 0.001 0.000 0.196 155 E C 1.362 177.968 176.600 0.010 0.000 1.066 155 E CA 0.330 56.724 56.400 -0.009 0.000 0.871 155 E CB 0.050 29.741 29.700 -0.013 0.000 0.863 155 E HN 0.501 nan 8.360 nan 0.000 0.520 156 D N -0.130 120.281 120.400 0.018 0.000 2.395 156 D HA 0.087 4.728 4.640 0.001 0.000 0.213 156 D C 1.456 177.776 176.300 0.033 0.000 1.110 156 D CA -0.043 53.975 54.000 0.030 0.000 0.835 156 D CB 0.487 41.306 40.800 0.032 0.000 0.965 156 D HN 0.193 nan 8.370 nan 0.000 0.505 157 L N 0.490 121.733 121.223 0.033 0.000 2.017 157 L HA -0.169 4.171 4.340 0.001 0.000 0.208 157 L C 2.760 179.662 176.870 0.052 0.000 1.073 157 L CA 1.776 56.641 54.840 0.041 0.000 0.745 157 L CB -0.626 41.463 42.059 0.049 0.000 0.894 157 L HN 0.115 nan 8.230 nan 0.000 0.432 158 T N -2.865 111.722 114.554 0.055 0.000 2.857 158 T HA -0.062 4.289 4.350 0.001 0.000 0.266 158 T C 1.913 176.647 174.700 0.057 0.000 1.048 158 T CA 0.811 62.948 62.100 0.062 0.000 1.139 158 T CB -0.367 68.536 68.868 0.059 0.000 0.874 158 T HN 0.296 nan 8.240 nan 0.000 0.455 159 A N 1.914 124.763 122.820 0.049 0.000 1.930 159 A HA 0.018 4.339 4.320 0.001 0.000 0.217 159 A C 2.589 180.202 177.584 0.049 0.000 1.175 159 A CA 1.247 53.313 52.037 0.048 0.000 0.627 159 A CB -0.565 18.463 19.000 0.047 0.000 0.815 159 A HN 0.509 nan 8.150 nan 0.000 0.443 160 R N -0.887 119.642 120.500 0.049 0.000 2.062 160 R HA -0.023 4.318 4.340 0.001 0.000 0.229 160 R C 2.035 178.371 176.300 0.060 0.000 1.128 160 R CA 1.319 57.449 56.100 0.049 0.000 0.960 160 R CB -0.495 29.831 30.300 0.043 0.000 0.855 160 R HN 0.345 nan 8.270 nan 0.000 0.432 161 V N 1.748 121.704 119.914 0.070 0.000 2.392 161 V HA -0.243 3.878 4.120 0.001 0.000 0.249 161 V C 2.268 178.429 176.094 0.112 0.000 1.059 161 V CA 1.539 63.901 62.300 0.104 0.000 1.051 161 V CB -0.434 31.453 31.823 0.108 0.000 0.658 161 V HN 0.308 nan 8.190 nan 0.000 0.455 162 L N 0.043 121.313 121.223 0.078 0.000 2.012 162 L HA -0.256 4.084 4.340 0.001 0.000 0.210 162 L C 2.211 179.105 176.870 0.040 0.000 1.073 162 L CA 2.189 57.064 54.840 0.057 0.000 0.748 162 L CB -0.419 41.667 42.059 0.046 0.000 0.891 162 L HN 0.340 nan 8.230 nan 0.000 0.431 163 D N -0.634 119.790 120.400 0.041 0.000 2.144 163 D HA -0.163 4.478 4.640 0.001 0.000 0.200 163 D C 2.077 178.392 176.300 0.024 0.000 0.978 163 D CA 1.096 55.111 54.000 0.025 0.000 0.833 163 D CB -0.094 40.723 40.800 0.028 0.000 0.961 163 D HN 0.206 nan 8.370 nan 0.000 0.470 164 L N -0.050 121.212 121.223 0.064 0.000 2.240 164 L HA 0.090 4.430 4.340 0.001 0.000 0.211 164 L C 2.079 179.026 176.870 0.128 0.000 1.106 164 L CA 0.891 55.792 54.840 0.102 0.000 0.793 164 L CB -0.379 41.769 42.059 0.148 0.000 0.927 164 L HN -0.017 nan 8.230 nan 0.000 0.446 165 A N -1.590 121.280 122.820 0.084 0.000 1.909 165 A HA 0.201 4.521 4.320 0.001 0.000 0.209 165 A C 1.025 178.512 177.584 -0.162 0.000 1.247 165 A CA 0.781 52.734 52.037 -0.140 0.000 0.660 165 A CB -0.071 18.887 19.000 -0.069 0.000 0.910 165 A HN 0.332 nan 8.150 nan 0.000 0.465 166 S N 0.204 115.862 115.700 -0.070 0.000 2.383 166 S HA 0.487 4.958 4.470 0.001 0.000 0.196 166 S C -3.264 171.313 174.600 -0.037 0.000 1.364 166 S CA -1.369 56.793 58.200 -0.062 0.000 1.212 166 S CB 1.323 64.499 63.200 -0.041 0.000 1.171 166 S HN 0.191 nan 8.310 nan 0.000 0.456 167 P HA 0.328 nan 4.420 nan 0.000 0.271 167 P C -0.610 176.670 177.300 -0.033 0.000 1.216 167 P CA -0.206 62.877 63.100 -0.029 0.000 0.771 167 P CB 0.630 32.311 31.700 -0.032 0.000 0.864 168 I N 2.144 122.693 120.570 -0.035 0.000 2.377 168 I HA 0.474 4.644 4.170 0.001 0.000 0.293 168 I C 1.147 177.231 176.117 -0.054 0.000 0.987 168 I CA -0.281 60.984 61.300 -0.060 0.000 1.185 168 I CB 1.830 39.795 38.000 -0.059 0.000 1.341 168 I HN 0.368 nan 8.210 nan 0.000 0.455 169 G N 4.908 113.684 108.800 -0.041 0.000 2.820 169 G HA2 0.541 4.502 3.960 0.001 0.000 0.291 169 G HA3 0.541 4.502 3.960 0.001 0.000 0.291 169 G C -0.580 174.303 174.900 -0.029 0.000 1.323 169 G CA -0.891 44.213 45.100 0.007 0.000 1.055 169 G HN 0.498 nan 8.290 nan 0.000 0.520 170 R N -0.245 120.249 120.500 -0.009 0.000 2.242 170 R HA 0.443 4.784 4.340 0.001 0.000 0.334 170 R C 0.704 177.014 176.300 0.017 0.000 1.071 170 R CA 0.939 57.026 56.100 -0.023 0.000 0.922 170 R CB 0.697 30.980 30.300 -0.029 0.000 1.023 170 R HN 1.076 nan 8.270 nan 0.000 0.458 171 G N 2.356 111.147 108.800 -0.014 0.000 2.151 171 G HA2 -0.229 3.731 3.960 0.001 0.000 0.156 171 G HA3 -0.229 3.731 3.960 0.001 0.000 0.156 171 G C -0.178 174.682 174.900 -0.068 0.000 1.017 171 G CA -0.619 44.475 45.100 -0.010 0.000 0.686 171 G HN 0.493 nan 8.290 nan 0.000 0.503 172 Q N -0.044 119.668 119.800 -0.146 0.000 2.259 172 Q HA 0.660 5.001 4.340 0.001 0.000 0.249 172 Q C 0.618 176.486 176.000 -0.220 0.000 0.914 172 Q CA -0.334 55.300 55.803 -0.281 0.000 0.904 172 Q CB 0.497 29.081 28.738 -0.258 0.000 1.213 172 Q HN 0.314 nan 8.270 nan 0.000 0.428 173 R N 2.440 122.776 120.500 -0.274 0.000 2.666 173 R HA 0.419 4.760 4.340 0.001 0.000 0.275 173 R C -0.569 175.661 176.300 -0.117 0.000 1.266 173 R CA -0.235 55.657 56.100 -0.346 0.000 1.401 173 R CB 0.171 30.135 30.300 -0.561 0.000 1.145 173 R HN 0.808 nan 8.270 nan 0.000 0.581 174 G N 2.479 111.296 108.800 0.028 0.000 2.406 174 G HA2 0.186 4.147 3.960 0.001 0.000 0.251 174 G HA3 0.186 4.147 3.960 0.001 0.000 0.251 174 G C -0.463 174.613 174.900 0.293 0.000 1.271 174 G CA -0.359 44.814 45.100 0.122 0.000 0.859 174 G HN 0.398 nan 8.290 nan 0.000 0.540 175 L N 4.776 126.136 121.223 0.228 0.000 2.470 175 L HA 0.357 4.698 4.340 0.001 0.000 0.253 175 L C -0.078 176.849 176.870 0.094 0.000 1.163 175 L CA -0.540 54.422 54.840 0.204 0.000 0.932 175 L CB 0.707 42.924 42.059 0.263 0.000 1.213 175 L HN 0.464 nan 8.230 nan 0.000 0.485 176 I N 3.690 124.289 120.570 0.049 0.000 2.453 176 I HA 0.021 4.191 4.170 0.001 0.000 0.300 176 I C 0.501 176.581 176.117 -0.061 0.000 1.159 176 I CA -0.144 61.160 61.300 0.006 0.000 1.379 176 I CB 0.657 38.663 38.000 0.010 0.000 1.460 176 I HN 0.142 nan 8.210 nan 0.000 0.601 177 V N 6.787 126.614 119.914 -0.145 0.000 2.381 177 V HA 0.345 4.465 4.120 0.001 0.000 0.257 177 V C 0.703 176.665 176.094 -0.220 0.000 1.057 177 V CA -0.100 62.039 62.300 -0.270 0.000 1.013 177 V CB -0.016 31.439 31.823 -0.615 0.000 1.069 177 V HN 0.786 nan 8.190 nan 0.000 0.484 178 A N 7.743 130.466 122.820 -0.162 0.000 2.381 178 A HA 0.891 5.211 4.320 0.001 0.000 0.299 178 A C -2.953 174.561 177.584 -0.116 0.000 1.049 178 A CA -1.688 50.283 52.037 -0.109 0.000 0.715 178 A CB 1.950 20.913 19.000 -0.062 0.000 1.222 178 A HN 0.567 nan 8.150 nan 0.000 0.428 179 P HA 0.389 nan 4.420 nan 0.000 0.276 179 P C -2.664 174.594 177.300 -0.070 0.000 1.261 179 P CA -1.378 61.664 63.100 -0.096 0.000 0.800 179 P CB -0.133 31.517 31.700 -0.083 0.000 1.066 180 P HA -0.057 nan 4.420 nan 0.000 0.266 180 P C -0.469 176.808 177.300 -0.039 0.000 1.195 180 P CA 0.384 63.450 63.100 -0.056 0.000 0.768 180 P CB 0.068 31.731 31.700 -0.061 0.000 0.838 181 K N 0.471 120.854 120.400 -0.028 0.000 4.361 181 K HA -0.079 4.241 4.320 0.001 0.000 0.294 181 K C 0.264 176.864 176.600 -0.001 0.000 0.970 181 K CA 0.666 56.947 56.287 -0.011 0.000 0.913 181 K CB -1.844 30.648 32.500 -0.013 0.000 1.583 181 K HN 0.736 nan 8.250 nan 0.000 0.438 182 A N -0.139 122.686 122.820 0.009 0.000 1.563 182 A HA 0.609 4.929 4.320 0.001 0.000 0.136 182 A C 0.381 177.990 177.584 0.042 0.000 1.513 182 A CA 0.430 52.482 52.037 0.024 0.000 2.423 182 A CB 0.295 19.298 19.000 0.006 0.000 2.489 182 A HN 0.606 nan 8.150 nan 0.000 1.317 183 G N -1.386 107.429 108.800 0.025 0.000 3.140 183 G HA2 0.570 4.530 3.960 0.001 0.000 0.271 183 G HA3 0.570 4.530 3.960 0.001 0.000 0.271 183 G C 0.130 175.035 174.900 0.007 0.000 1.370 183 G CA 0.764 45.881 45.100 0.029 0.000 1.014 183 G HN 1.552 nan 8.290 nan 0.000 0.541 184 K N -3.042 117.363 120.400 0.009 0.000 3.534 184 K HA -0.179 4.142 4.320 0.001 0.000 0.264 184 K C 0.599 177.197 176.600 -0.004 0.000 1.227 184 K CA 1.859 58.144 56.287 -0.003 0.000 0.971 184 K CB -1.901 30.586 32.500 -0.022 0.000 1.352 184 K HN 0.428 nan 8.250 nan 0.000 0.524 185 T N 0.178 114.732 114.554 0.001 0.000 2.969 185 T HA 0.260 4.610 4.350 0.001 0.000 0.250 185 T C 1.288 175.992 174.700 0.007 0.000 1.021 185 T CA 0.807 62.908 62.100 0.002 0.000 1.003 185 T CB 0.056 68.924 68.868 -0.000 0.000 1.040 185 T HN 0.339 nan 8.240 nan 0.000 0.492 186 M N 0.569 120.176 119.600 0.012 0.000 2.556 186 M HA 0.359 4.840 4.480 0.001 0.000 0.264 186 M C 1.689 178.000 176.300 0.018 0.000 1.163 186 M CA 0.728 56.035 55.300 0.012 0.000 1.186 186 M CB -0.084 32.525 32.600 0.015 0.000 1.321 186 M HN 0.133 nan 8.290 nan 0.000 0.485 187 L N 0.386 121.624 121.223 0.025 0.000 2.046 187 L HA -0.088 4.253 4.340 0.001 0.000 0.208 187 L C 1.900 178.787 176.870 0.027 0.000 1.077 187 L CA 1.965 56.823 54.840 0.030 0.000 0.747 187 L CB -0.750 41.329 42.059 0.033 0.000 0.896 187 L HN 0.381 nan 8.230 nan 0.000 0.432 188 L N -1.214 120.022 121.223 0.022 0.000 2.141 188 L HA -0.199 4.141 4.340 0.001 0.000 0.209 188 L C 2.582 179.466 176.870 0.024 0.000 1.094 188 L CA 1.145 55.999 54.840 0.023 0.000 0.763 188 L CB -0.406 41.664 42.059 0.019 0.000 0.908 188 L HN 0.401 nan 8.230 nan 0.000 0.437 189 Q N -0.342 119.469 119.800 0.020 0.000 2.224 189 Q HA -0.189 4.152 4.340 0.001 0.000 0.203 189 Q C 2.087 178.099 176.000 0.021 0.000 0.970 189 Q CA 1.063 56.877 55.803 0.018 0.000 0.865 189 Q CB 0.064 28.808 28.738 0.011 0.000 0.922 189 Q HN 0.404 nan 8.270 nan 0.000 0.445 190 N N 0.346 119.060 118.700 0.023 0.000 2.135 190 N HA -0.099 4.641 4.740 0.001 0.000 0.186 190 N C 1.657 177.188 175.510 0.035 0.000 1.027 190 N CA 0.981 54.047 53.050 0.027 0.000 0.849 190 N CB 0.026 38.529 38.487 0.027 0.000 1.002 190 N HN 0.246 nan 8.380 nan 0.000 0.425 191 I N 1.294 121.885 120.570 0.035 0.000 2.286 191 I HA -0.227 3.944 4.170 0.001 0.000 0.248 191 I C 2.481 178.623 176.117 0.041 0.000 1.115 191 I CA 1.060 62.383 61.300 0.037 0.000 1.392 191 I CB -0.330 37.689 38.000 0.033 0.000 1.065 191 I HN 0.092 nan 8.210 nan 0.000 0.418 192 A N 0.132 122.975 122.820 0.039 0.000 1.877 192 A HA -0.236 4.085 4.320 0.001 0.000 0.216 192 A C 2.328 179.941 177.584 0.049 0.000 1.186 192 A CA 1.433 53.495 52.037 0.042 0.000 0.620 192 A CB -0.541 18.481 19.000 0.036 0.000 0.822 192 A HN 0.403 nan 8.150 nan 0.000 0.443 193 Q N -0.053 119.776 119.800 0.048 0.000 2.084 193 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 193 Q C 2.498 178.546 176.000 0.081 0.000 0.978 193 Q CA 1.811 57.648 55.803 0.056 0.000 0.844 193 Q CB -0.365 28.399 28.738 0.043 0.000 0.898 193 Q HN 0.680 nan 8.270 nan 0.000 0.426 194 S N 1.014 116.761 115.700 0.078 0.000 2.356 194 S HA -0.085 4.386 4.470 0.001 0.000 0.223 194 S C 1.962 176.624 174.600 0.103 0.000 1.032 194 S CA 0.924 59.180 58.200 0.093 0.000 1.005 194 S CB -0.226 63.020 63.200 0.078 0.000 0.867 194 S HN 0.340 nan 8.310 nan 0.000 0.449 195 I N 1.673 122.301 120.570 0.097 0.000 3.083 195 I HA -0.099 4.072 4.170 0.001 0.000 0.273 195 I C 2.278 178.457 176.117 0.103 0.000 1.297 195 I CA 0.464 61.833 61.300 0.116 0.000 1.452 195 I CB -0.433 37.613 38.000 0.075 0.000 1.078 195 I HN 0.229 nan 8.210 nan 0.000 0.484 196 A N 0.791 123.669 122.820 0.097 0.000 1.855 196 A HA -0.211 4.109 4.320 0.001 0.000 0.213 196 A C 2.242 179.907 177.584 0.134 0.000 1.195 196 A CA 1.311 53.407 52.037 0.098 0.000 0.610 196 A CB -0.708 18.345 19.000 0.089 0.000 0.837 196 A HN 0.470 nan 8.150 nan 0.000 0.444 197 Y N 1.115 121.419 120.300 0.007 0.000 2.301 197 Y HA 0.019 4.570 4.550 0.001 0.000 0.295 197 Y C 1.822 177.695 175.900 -0.045 0.000 1.119 197 Y CA 1.550 59.641 58.100 -0.015 0.000 1.162 197 Y CB -0.463 37.988 38.460 -0.014 0.000 1.046 197 Y HN 0.321 nan 8.280 nan 0.000 0.538 198 N N -0.753 117.792 118.700 -0.259 0.000 2.270 198 N HA -0.088 4.653 4.740 0.001 0.000 0.181 198 N C -0.146 175.027 175.510 -0.562 0.000 1.016 198 N CA 1.477 54.255 53.050 -0.454 0.000 0.870 198 N CB -0.098 38.267 38.487 -0.202 0.000 0.979 198 N HN 0.346 nan 8.380 nan 0.000 0.431 199 H N -1.623 117.393 119.070 -0.089 0.000 2.490 199 H HA 0.212 4.769 4.556 0.001 0.000 0.230 199 H C -1.991 173.321 175.328 -0.027 0.000 1.417 199 H CA -1.116 54.899 56.048 -0.056 0.000 1.449 199 H CB 1.642 31.380 29.762 -0.041 0.000 1.649 199 H HN 0.126 nan 8.280 nan 0.000 0.519 200 P HA -0.108 nan 4.420 nan 0.000 0.229 200 P C 1.483 178.799 177.300 0.028 0.000 1.160 200 P CA 0.807 63.927 63.100 0.034 0.000 0.777 200 P CB 0.379 32.090 31.700 0.019 0.000 0.814 201 D N -0.861 119.561 120.400 0.035 0.000 2.219 201 D HA -0.103 4.537 4.640 0.001 0.000 0.205 201 D C 0.202 176.513 176.300 0.019 0.000 0.970 201 D CA 0.396 54.410 54.000 0.022 0.000 0.851 201 D CB -1.054 39.765 40.800 0.031 0.000 0.943 201 D HN 0.088 nan 8.370 nan 0.000 0.488 202 C N 1.001 120.324 119.300 0.039 0.000 2.689 202 C HA 0.315 4.776 4.460 0.001 0.000 0.409 202 C C 0.682 175.678 174.990 0.011 0.000 1.293 202 C CA -0.880 58.150 59.018 0.020 0.000 2.136 202 C CB 0.996 28.747 27.740 0.019 0.000 2.719 202 C HN 0.090 nan 8.230 nan 0.000 0.644 203 V N 4.342 124.259 119.914 0.005 0.000 2.304 203 V HA 0.225 4.346 4.120 0.001 0.000 0.269 203 V C -0.029 176.080 176.094 0.024 0.000 1.036 203 V CA -0.149 62.156 62.300 0.008 0.000 0.840 203 V CB 0.645 32.469 31.823 0.003 0.000 1.036 203 V HN 0.641 nan 8.190 nan 0.000 0.466 204 L N 6.991 128.233 121.223 0.030 0.000 2.292 204 L HA 0.630 4.971 4.340 0.001 0.000 0.284 204 L C -0.219 176.681 176.870 0.050 0.000 1.065 204 L CA 0.495 55.358 54.840 0.039 0.000 0.806 204 L CB 0.954 43.037 42.059 0.039 0.000 1.175 204 L HN 0.578 nan 8.230 nan 0.000 0.431 205 M N 5.380 125.016 119.600 0.061 0.000 2.327 205 M HA 0.445 4.926 4.480 0.001 0.000 0.298 205 M C -1.378 174.971 176.300 0.082 0.000 1.065 205 M CA -0.767 54.579 55.300 0.077 0.000 0.916 205 M CB 2.261 34.919 32.600 0.096 0.000 1.630 205 M HN 0.222 nan 8.290 nan 0.000 0.442 206 V N 4.142 124.101 119.914 0.076 0.000 2.409 206 V HA 0.461 4.582 4.120 0.001 0.000 0.291 206 V C -0.977 175.164 176.094 0.077 0.000 1.020 206 V CA -0.695 61.647 62.300 0.070 0.000 0.848 206 V CB 1.925 33.777 31.823 0.048 0.000 0.990 206 V HN 0.653 nan 8.190 nan 0.000 0.430 207 L N 7.429 128.705 121.223 0.088 0.000 2.298 207 L HA 0.647 4.987 4.340 0.001 0.000 0.284 207 L C -0.868 176.021 176.870 0.031 0.000 1.013 207 L CA 0.043 54.934 54.840 0.084 0.000 0.824 207 L CB 1.201 43.346 42.059 0.142 0.000 1.221 207 L HN 0.546 nan 8.230 nan 0.000 0.418 208 L N 6.379 127.613 121.223 0.018 0.000 2.298 208 L HA 0.408 4.748 4.340 0.001 0.000 0.284 208 L C 0.642 177.495 176.870 -0.029 0.000 1.013 208 L CA -0.261 54.572 54.840 -0.012 0.000 0.824 208 L CB 1.611 43.671 42.059 0.002 0.000 1.221 208 L HN 0.626 nan 8.230 nan 0.000 0.418 209 I N 0.951 121.465 120.570 -0.093 0.000 2.867 209 I HA 0.039 4.209 4.170 0.001 0.000 0.265 209 I C 0.763 176.712 176.117 -0.280 0.000 1.162 209 I CA 1.222 62.425 61.300 -0.162 0.000 1.471 209 I CB 0.322 38.173 38.000 -0.248 0.000 1.123 209 I HN 0.616 nan 8.210 nan 0.000 0.440 210 D N 0.195 120.470 120.400 -0.208 0.000 2.908 210 D HA 0.115 4.755 4.640 0.001 0.000 0.361 210 D C -0.229 176.087 176.300 0.026 0.000 1.416 210 D CA -0.040 53.875 54.000 -0.142 0.000 0.796 210 D CB 0.502 41.172 40.800 -0.217 0.000 1.185 210 D HN 0.118 nan 8.370 nan 0.000 0.451 211 E N 0.385 120.614 120.200 0.047 0.000 2.374 211 E HA 0.241 4.591 4.350 0.001 0.000 0.260 211 E C 0.009 176.738 176.600 0.215 0.000 1.101 211 E CA -0.226 56.224 56.400 0.084 0.000 0.907 211 E CB 0.882 30.608 29.700 0.043 0.000 1.014 211 E HN 0.005 nan 8.360 nan 0.000 0.427 212 R N 3.608 124.241 120.500 0.222 0.000 2.490 212 R HA 0.153 4.494 4.340 0.001 0.000 0.278 212 R C -1.693 174.698 176.300 0.153 0.000 1.069 212 R CA -1.346 54.956 56.100 0.335 0.000 1.080 212 R CB 0.266 30.713 30.300 0.245 0.000 1.030 212 R HN 0.478 nan 8.270 nan 0.000 0.491 213 P HA -0.274 nan 4.420 nan 0.000 0.216 213 P C 0.863 178.179 177.300 0.027 0.000 1.153 213 P CA 1.377 64.485 63.100 0.013 0.000 0.858 213 P CB 0.175 31.857 31.700 -0.031 0.000 0.789 214 E N 0.149 120.377 120.200 0.047 0.000 2.208 214 E HA -0.192 4.158 4.350 0.001 0.000 0.193 214 E C 1.654 178.271 176.600 0.029 0.000 0.988 214 E CA 1.240 57.660 56.400 0.033 0.000 0.828 214 E CB -0.758 28.964 29.700 0.036 0.000 0.763 214 E HN 0.186 nan 8.360 nan 0.000 0.478 215 E N 0.748 120.972 120.200 0.040 0.000 2.208 215 E HA -0.034 4.317 4.350 0.001 0.000 0.193 215 E C 2.040 178.653 176.600 0.022 0.000 0.988 215 E CA 0.636 57.053 56.400 0.030 0.000 0.828 215 E CB 0.130 29.851 29.700 0.035 0.000 0.763 215 E HN 0.133 nan 8.360 nan 0.000 0.478 216 V N -0.107 119.821 119.914 0.023 0.000 2.323 216 V HA -0.208 3.913 4.120 0.001 0.000 0.244 216 V C 2.079 178.177 176.094 0.007 0.000 1.041 216 V CA 2.039 64.348 62.300 0.014 0.000 1.025 216 V CB -0.719 31.110 31.823 0.010 0.000 0.656 216 V HN 0.295 nan 8.190 nan 0.000 0.451 217 T N -0.393 114.164 114.554 0.005 0.000 2.803 217 T HA -0.264 4.086 4.350 0.001 0.000 0.269 217 T C 1.808 176.509 174.700 0.002 0.000 1.052 217 T CA 1.954 64.055 62.100 0.001 0.000 1.136 217 T CB -0.147 68.722 68.868 0.001 0.000 0.864 217 T HN 0.627 nan 8.240 nan 0.000 0.467 218 E N 0.350 120.553 120.200 0.005 0.000 2.015 218 E HA -0.085 4.265 4.350 0.001 0.000 0.191 218 E C 2.160 178.762 176.600 0.004 0.000 0.991 218 E CA 0.909 57.311 56.400 0.004 0.000 0.802 218 E CB -0.159 29.544 29.700 0.005 0.000 0.759 218 E HN 0.286 nan 8.360 nan 0.000 0.447 219 M N 0.853 120.457 119.600 0.007 0.000 2.279 219 M HA -0.182 4.299 4.480 0.001 0.000 0.264 219 M C 2.089 178.394 176.300 0.008 0.000 1.062 219 M CA 1.463 56.768 55.300 0.009 0.000 1.099 219 M CB 0.028 32.635 32.600 0.012 0.000 1.394 219 M HN 0.108 nan 8.290 nan 0.000 0.426 220 Q N 0.523 120.326 119.800 0.004 0.000 2.124 220 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 220 Q C -0.025 175.976 176.000 0.001 0.000 0.977 220 Q CA 1.444 57.247 55.803 0.000 0.000 0.850 220 Q CB 0.161 28.896 28.738 -0.005 0.000 0.901 220 Q HN 0.518 nan 8.270 nan 0.000 0.429 221 R N -0.274 120.227 120.500 0.002 0.000 2.835 221 R HA 0.283 4.623 4.340 0.001 0.000 0.290 221 R C 0.051 176.353 176.300 0.003 0.000 1.410 221 R CA -0.078 56.023 56.100 0.002 0.000 1.590 221 R CB 0.785 31.085 30.300 -0.001 0.000 1.288 221 R HN 0.093 nan 8.270 nan 0.000 0.637 222 L N -0.726 120.500 121.223 0.006 0.000 3.481 222 L HA 0.363 4.704 4.340 0.001 0.000 0.338 222 L C -0.896 175.981 176.870 0.012 0.000 1.039 222 L CA 0.467 55.311 54.840 0.006 0.000 1.313 222 L CB 1.292 43.354 42.059 0.005 0.000 2.046 222 L HN 0.199 nan 8.230 nan 0.000 0.609 223 V N 2.322 122.245 119.914 0.015 0.000 2.459 223 V HA 0.370 4.490 4.120 0.001 0.000 0.295 223 V C 0.350 176.458 176.094 0.023 0.000 1.029 223 V CA -0.893 61.420 62.300 0.022 0.000 0.874 223 V CB 1.982 33.819 31.823 0.024 0.000 0.985 223 V HN 0.040 nan 8.190 nan 0.000 0.438 224 K N 3.038 123.454 120.400 0.027 0.000 2.322 224 K HA 0.596 4.916 4.320 0.001 0.000 0.283 224 K C 0.403 177.021 176.600 0.030 0.000 1.042 224 K CA 1.149 57.452 56.287 0.027 0.000 0.958 224 K CB 0.905 33.423 32.500 0.030 0.000 0.984 224 K HN 1.149 nan 8.250 nan 0.000 0.473 225 G N 2.876 111.694 108.800 0.029 0.000 2.422 225 G HA2 -0.147 3.813 3.960 0.001 0.000 0.607 225 G HA3 -0.147 3.813 3.960 0.001 0.000 0.607 225 G C -1.260 173.662 174.900 0.038 0.000 1.270 225 G CA -0.835 44.286 45.100 0.036 0.000 0.992 225 G HN 0.522 nan 8.290 nan 0.000 0.499 226 E N -0.134 120.097 120.200 0.051 0.000 2.366 226 E HA 0.331 4.681 4.350 0.001 0.000 0.266 226 E C 0.234 176.859 176.600 0.043 0.000 1.015 226 E CA 0.163 56.594 56.400 0.052 0.000 0.906 226 E CB 1.446 31.200 29.700 0.090 0.000 0.979 226 E HN 0.646 nan 8.360 nan 0.000 0.443 227 V N 4.098 124.023 119.914 0.018 0.000 2.225 227 V HA 0.096 4.216 4.120 0.001 0.000 0.264 227 V C 0.253 176.346 176.094 -0.001 0.000 1.067 227 V CA -0.795 61.514 62.300 0.015 0.000 0.903 227 V CB 0.401 32.228 31.823 0.007 0.000 1.136 227 V HN 0.390 nan 8.190 nan 0.000 0.456 228 V N 0.935 120.864 119.914 0.024 0.000 2.583 228 V HA 0.960 5.081 4.120 0.001 0.000 0.287 228 V C 0.360 176.476 176.094 0.037 0.000 1.051 228 V CA -0.127 62.186 62.300 0.022 0.000 1.010 228 V CB 0.977 32.864 31.823 0.108 0.000 0.988 228 V HN 0.822 nan 8.190 nan 0.000 0.478 229 A N 3.220 126.054 122.820 0.023 0.000 2.587 229 A HA 0.868 5.188 4.320 0.001 0.000 0.293 229 A C -0.471 177.138 177.584 0.041 0.000 1.087 229 A CA -0.387 51.667 52.037 0.028 0.000 0.692 229 A CB 2.092 21.100 19.000 0.014 0.000 1.291 229 A HN 1.297 nan 8.150 nan 0.000 0.407 230 S N 0.666 116.402 115.700 0.060 0.000 2.789 230 S HA 0.571 5.042 4.470 0.001 0.000 0.286 230 S C -0.104 174.561 174.600 0.109 0.000 1.153 230 S CA 0.110 58.375 58.200 0.108 0.000 1.084 230 S CB 0.322 63.671 63.200 0.248 0.000 1.036 230 S HN 1.445 nan 8.310 nan 0.000 0.484 231 T N 2.556 117.138 114.554 0.047 0.000 2.900 231 T HA 0.203 4.554 4.350 0.001 0.000 0.307 231 T C 1.309 176.029 174.700 0.034 0.000 1.065 231 T CA -0.371 61.722 62.100 -0.011 0.000 1.105 231 T CB 0.019 68.801 68.868 -0.144 0.000 0.979 231 T HN 0.687 nan 8.240 nan 0.000 0.544 232 F N 0.423 120.405 119.950 0.054 0.000 2.546 232 F HA 0.085 4.613 4.527 0.001 0.000 0.298 232 F C 1.055 176.896 175.800 0.069 0.000 1.120 232 F CA 0.064 58.101 58.000 0.061 0.000 1.456 232 F CB -0.891 38.113 39.000 0.006 0.000 1.088 232 F HN 0.531 nan 8.300 nan 0.000 0.572 233 D N -0.253 119.875 120.400 -0.454 0.000 2.538 233 D HA 0.121 4.762 4.640 0.001 0.000 0.234 233 D C -0.264 175.958 176.300 -0.130 0.000 1.191 233 D CA -0.173 53.655 54.000 -0.287 0.000 0.828 233 D CB -0.566 39.966 40.800 -0.447 0.000 0.981 233 D HN 0.518 nan 8.370 nan 0.000 0.490 234 E N 0.153 120.318 120.200 -0.060 0.000 2.336 234 E HA 0.423 4.773 4.350 0.001 0.000 0.267 234 E C -2.541 173.953 176.600 -0.177 0.000 0.906 234 E CA -2.379 53.955 56.400 -0.110 0.000 0.781 234 E CB 1.703 31.328 29.700 -0.125 0.000 1.261 234 E HN -0.010 nan 8.360 nan 0.000 0.436 235 P HA -0.025 nan 4.420 nan 0.000 0.269 235 P C -0.116 176.943 177.300 -0.401 0.000 1.217 235 P CA 0.186 63.166 63.100 -0.200 0.000 0.783 235 P CB 0.565 32.182 31.700 -0.139 0.000 0.898 236 A N 1.570 124.264 122.820 -0.210 0.000 2.015 236 A HA -0.149 4.172 4.320 0.001 0.000 0.219 236 A C 2.084 179.568 177.584 -0.167 0.000 1.163 236 A CA 1.893 53.850 52.037 -0.134 0.000 0.646 236 A CB -1.527 17.489 19.000 0.026 0.000 0.806 236 A HN 0.615 nan 8.150 nan 0.000 0.448 237 S N -0.231 115.386 115.700 -0.139 0.000 2.423 237 S HA -0.170 4.300 4.470 0.001 0.000 0.231 237 S C 1.931 176.461 174.600 -0.116 0.000 1.014 237 S CA 1.257 59.405 58.200 -0.087 0.000 0.965 237 S CB -0.319 62.853 63.200 -0.046 0.000 0.785 237 S HN 0.512 nan 8.310 nan 0.000 0.495 238 R N 1.270 121.642 120.500 -0.214 0.000 2.092 238 R HA -0.056 4.284 4.340 0.001 0.000 0.231 238 R C 2.227 178.450 176.300 -0.129 0.000 1.119 238 R CA 1.775 57.764 56.100 -0.184 0.000 0.970 238 R CB -0.741 29.418 30.300 -0.235 0.000 0.864 238 R HN 0.579 nan 8.270 nan 0.000 0.440 239 H N -0.641 118.387 119.070 -0.069 0.000 2.353 239 H HA -0.061 4.495 4.556 0.001 0.000 0.300 239 H C 2.101 177.329 175.328 -0.168 0.000 1.090 239 H CA 1.719 57.699 56.048 -0.114 0.000 1.327 239 H CB -0.615 29.058 29.762 -0.148 0.000 1.383 239 H HN 0.068 nan 8.280 nan 0.000 0.508 240 V N 1.356 121.212 119.914 -0.097 0.000 2.343 240 V HA -0.243 3.877 4.120 0.001 0.000 0.247 240 V C 2.730 178.820 176.094 -0.006 0.000 1.051 240 V CA 1.944 64.141 62.300 -0.172 0.000 1.036 240 V CB -0.506 31.254 31.823 -0.106 0.000 0.654 240 V HN 0.405 nan 8.190 nan 0.000 0.451 241 Q N -0.341 119.468 119.800 0.014 0.000 2.016 241 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 241 Q C 2.406 178.455 176.000 0.081 0.000 0.978 241 Q CA 2.187 58.019 55.803 0.048 0.000 0.833 241 Q CB -0.304 28.453 28.738 0.032 0.000 0.895 241 Q HN 0.475 nan 8.270 nan 0.000 0.427 242 V N 0.803 120.772 119.914 0.093 0.000 2.594 242 V HA -0.211 3.910 4.120 0.001 0.000 0.253 242 V C 2.063 178.262 176.094 0.175 0.000 1.069 242 V CA 1.965 64.359 62.300 0.156 0.000 1.082 242 V CB -0.483 31.422 31.823 0.138 0.000 0.680 242 V HN 0.494 nan 8.190 nan 0.000 0.469 243 A N -0.991 121.914 122.820 0.142 0.000 1.935 243 A HA -0.086 4.234 4.320 0.001 0.000 0.214 243 A C 2.033 179.840 177.584 0.371 0.000 1.178 243 A CA 1.278 53.461 52.037 0.243 0.000 0.640 243 A CB -0.437 18.595 19.000 0.053 0.000 0.825 243 A HN 0.555 nan 8.150 nan 0.000 0.447 244 E N -1.074 119.280 120.200 0.256 0.000 2.204 244 E HA -0.145 4.205 4.350 0.001 0.000 0.194 244 E C 1.814 178.477 176.600 0.106 0.000 0.989 244 E CA 1.280 57.817 56.400 0.228 0.000 0.824 244 E CB -0.174 29.640 29.700 0.190 0.000 0.756 244 E HN 0.573 nan 8.360 nan 0.000 0.477 245 M N -1.042 118.585 119.600 0.046 0.000 2.193 245 M HA -0.069 4.412 4.480 0.001 0.000 0.265 245 M C 1.701 177.930 176.300 -0.117 0.000 1.071 245 M CA 1.021 56.246 55.300 -0.126 0.000 1.140 245 M CB 0.224 32.641 32.600 -0.304 0.000 1.369 245 M HN 0.013 nan 8.290 nan 0.000 0.423 246 V N -0.297 119.641 119.914 0.041 0.000 2.453 246 V HA -0.166 3.955 4.120 0.001 0.000 0.247 246 V C 2.161 178.275 176.094 0.033 0.000 1.048 246 V CA 1.298 63.654 62.300 0.093 0.000 1.049 246 V CB -0.705 31.250 31.823 0.220 0.000 0.672 246 V HN 0.479 nan 8.190 nan 0.000 0.457 247 I N -0.141 120.438 120.570 0.015 0.000 3.083 247 I HA -0.100 4.070 4.170 0.001 0.000 0.273 247 I C 2.125 178.186 176.117 -0.093 0.000 1.297 247 I CA 1.256 62.452 61.300 -0.174 0.000 1.452 247 I CB -0.211 37.559 38.000 -0.383 0.000 1.078 247 I HN 0.241 nan 8.210 nan 0.000 0.484 248 E N -0.010 120.158 120.200 -0.053 0.000 2.132 248 E HA -0.093 4.258 4.350 0.001 0.000 0.193 248 E C 2.007 178.566 176.600 -0.069 0.000 0.951 248 E CA 0.382 56.744 56.400 -0.063 0.000 0.843 248 E CB -0.273 29.385 29.700 -0.071 0.000 0.807 248 E HN 0.400 nan 8.360 nan 0.000 0.467 249 K N 1.044 121.403 120.400 -0.070 0.000 2.063 249 K HA -0.128 4.192 4.320 0.001 0.000 0.208 249 K C 2.007 178.600 176.600 -0.012 0.000 1.048 249 K CA 1.425 57.686 56.287 -0.043 0.000 0.928 249 K CB -0.032 32.458 32.500 -0.017 0.000 0.713 249 K HN 0.045 nan 8.250 nan 0.000 0.442 250 A N 1.206 124.021 122.820 -0.010 0.000 1.898 250 A HA -0.161 4.160 4.320 0.001 0.000 0.216 250 A C 2.013 179.585 177.584 -0.021 0.000 1.181 250 A CA 1.608 53.640 52.037 -0.008 0.000 0.620 250 A CB -0.411 18.577 19.000 -0.020 0.000 0.819 250 A HN 0.339 nan 8.150 nan 0.000 0.442 251 K N -0.983 119.392 120.400 -0.041 0.000 2.147 251 K HA -0.150 4.171 4.320 0.001 0.000 0.205 251 K C 2.092 178.674 176.600 -0.029 0.000 1.049 251 K CA 1.084 57.350 56.287 -0.034 0.000 0.936 251 K CB -0.004 32.472 32.500 -0.041 0.000 0.722 251 K HN 0.200 nan 8.250 nan 0.000 0.446 252 R N 0.260 120.738 120.500 -0.035 0.000 2.100 252 R HA 0.037 4.377 4.340 0.001 0.000 0.220 252 R C 2.162 178.468 176.300 0.009 0.000 1.091 252 R CA 0.718 56.802 56.100 -0.026 0.000 0.986 252 R CB -0.586 29.681 30.300 -0.055 0.000 0.888 252 R HN 0.253 nan 8.270 nan 0.000 0.444 253 L N 0.640 121.866 121.223 0.005 0.000 2.362 253 L HA -0.078 4.262 4.340 0.001 0.000 0.219 253 L C 2.099 179.010 176.870 0.068 0.000 1.134 253 L CA 0.491 55.348 54.840 0.028 0.000 0.807 253 L CB -0.270 41.812 42.059 0.039 0.000 0.927 253 L HN -0.094 nan 8.230 nan 0.000 0.447 254 V N -0.124 119.820 119.914 0.049 0.000 2.515 254 V HA -0.234 3.887 4.120 0.001 0.000 0.250 254 V C 2.199 178.335 176.094 0.070 0.000 1.058 254 V CA 1.585 63.913 62.300 0.048 0.000 1.064 254 V CB -0.456 31.382 31.823 0.025 0.000 0.675 254 V HN 0.503 nan 8.190 nan 0.000 0.461 255 E N -0.504 119.751 120.200 0.091 0.000 2.153 255 E HA -0.215 4.136 4.350 0.001 0.000 0.194 255 E C 1.614 178.293 176.600 0.133 0.000 0.988 255 E CA 1.166 57.627 56.400 0.102 0.000 0.811 255 E CB -0.214 29.552 29.700 0.109 0.000 0.746 255 E HN 0.669 nan 8.360 nan 0.000 0.466 256 H N 0.378 119.460 119.070 0.021 0.000 2.607 256 H HA 0.137 4.693 4.556 0.001 0.000 0.288 256 H C -0.271 175.066 175.328 0.015 0.000 1.058 256 H CA 0.223 56.287 56.048 0.028 0.000 1.178 256 H CB -0.139 29.658 29.762 0.058 0.000 1.340 256 H HN -0.049 nan 8.280 nan 0.000 0.591 257 K N -0.154 120.296 120.400 0.083 0.000 3.071 257 K HA -0.219 4.101 4.320 0.001 0.000 0.265 257 K C -0.406 176.221 176.600 0.045 0.000 1.060 257 K CA 0.560 56.873 56.287 0.042 0.000 0.767 257 K CB -0.958 31.550 32.500 0.014 0.000 1.241 257 K HN 0.369 nan 8.250 nan 0.000 0.486 258 K N 0.338 120.773 120.400 0.058 0.000 2.238 258 K HA 0.336 4.656 4.320 0.001 0.000 0.239 258 K C -0.646 175.966 176.600 0.021 0.000 0.987 258 K CA -1.029 55.279 56.287 0.036 0.000 0.857 258 K CB 1.238 33.761 32.500 0.038 0.000 1.154 258 K HN -0.028 nan 8.250 nan 0.000 0.439 259 D N 1.722 122.127 120.400 0.008 0.000 2.349 259 D HA 0.258 4.898 4.640 0.001 0.000 0.232 259 D C -0.746 175.553 176.300 -0.001 0.000 1.071 259 D CA -0.325 53.675 54.000 0.000 0.000 0.832 259 D CB 1.707 42.503 40.800 -0.008 0.000 1.086 259 D HN 0.044 nan 8.370 nan 0.000 0.504 260 V N 2.949 122.863 119.914 0.000 0.000 2.513 260 V HA 0.502 4.622 4.120 0.001 0.000 0.299 260 V C 0.359 176.454 176.094 0.002 0.000 1.035 260 V CA -0.829 61.474 62.300 0.006 0.000 0.889 260 V CB 1.907 33.737 31.823 0.012 0.000 0.988 260 V HN 0.365 nan 8.190 nan 0.000 0.440 261 I N 5.142 125.720 120.570 0.012 0.000 2.406 261 I HA 0.461 4.632 4.170 0.001 0.000 0.290 261 I C -0.869 175.274 176.117 0.043 0.000 0.999 261 I CA -0.531 60.779 61.300 0.016 0.000 1.124 261 I CB 1.844 39.849 38.000 0.007 0.000 1.289 261 I HN 0.347 nan 8.210 nan 0.000 0.441 262 I N 7.392 127.998 120.570 0.060 0.000 2.339 262 I HA 0.298 4.469 4.170 0.001 0.000 0.290 262 I C -0.096 176.091 176.117 0.116 0.000 0.994 262 I CA -0.447 60.916 61.300 0.106 0.000 1.191 262 I CB 1.491 39.580 38.000 0.148 0.000 1.343 262 I HN 0.461 nan 8.210 nan 0.000 0.458 263 L N 6.888 128.173 121.223 0.103 0.000 2.475 263 L HA 0.275 4.615 4.340 0.001 0.000 0.253 263 L C -0.111 176.812 176.870 0.088 0.000 1.137 263 L CA -0.647 54.245 54.840 0.087 0.000 1.058 263 L CB 0.657 42.752 42.059 0.060 0.000 1.382 263 L HN 0.403 nan 8.230 nan 0.000 0.416 264 L N 1.661 122.953 121.223 0.115 0.000 2.410 264 L HA 0.273 4.613 4.340 0.001 0.000 0.273 264 L C -0.122 176.748 176.870 0.001 0.000 1.144 264 L CA 0.517 55.399 54.840 0.070 0.000 0.863 264 L CB 0.673 42.791 42.059 0.097 0.000 1.140 264 L HN 0.239 nan 8.230 nan 0.000 0.463 265 D N 3.098 123.479 120.400 -0.032 0.000 2.217 265 D HA 0.413 5.053 4.640 0.001 0.000 0.243 265 D C -0.416 175.817 176.300 -0.113 0.000 1.054 265 D CA 0.760 54.725 54.000 -0.059 0.000 0.838 265 D CB 1.175 41.952 40.800 -0.038 0.000 1.162 265 D HN 0.811 nan 8.370 nan 0.000 0.472 266 S N 2.509 118.128 115.700 -0.135 0.000 3.634 266 S HA -0.239 4.231 4.470 0.001 0.000 0.501 266 S C 0.914 175.367 174.600 -0.246 0.000 0.789 266 S CA 0.551 58.644 58.200 -0.178 0.000 1.378 266 S CB -2.165 60.936 63.200 -0.164 0.000 0.896 266 S HN 0.639 nan 8.310 nan 0.000 0.703 267 I N 2.075 122.463 120.570 -0.304 0.000 2.546 267 I HA -0.106 4.064 4.170 0.001 0.000 0.255 267 I C 2.318 178.171 176.117 -0.441 0.000 1.163 267 I CA 1.654 62.688 61.300 -0.443 0.000 1.457 267 I CB -0.162 37.461 38.000 -0.630 0.000 1.092 267 I HN 0.948 nan 8.210 nan 0.000 0.434 268 T N -2.485 111.867 114.554 -0.338 0.000 3.160 268 T HA 0.054 4.405 4.350 0.001 0.000 0.257 268 T C 1.792 176.386 174.700 -0.178 0.000 1.147 268 T CA 0.159 62.114 62.100 -0.241 0.000 1.064 268 T CB -0.140 68.629 68.868 -0.165 0.000 0.949 268 T HN 0.213 nan 8.240 nan 0.000 0.526 269 R N -0.327 120.048 120.500 -0.209 0.000 2.225 269 R HA 0.391 4.731 4.340 0.001 0.000 0.194 269 R C 1.959 178.119 176.300 -0.233 0.000 0.957 269 R CA 0.087 56.065 56.100 -0.203 0.000 1.042 269 R CB -0.657 29.506 30.300 -0.229 0.000 1.004 269 R HN 0.358 nan 8.270 nan 0.000 0.509 270 L N 0.914 121.977 121.223 -0.267 0.000 2.072 270 L HA 0.097 4.437 4.340 0.001 0.000 0.205 270 L C 1.998 178.769 176.870 -0.164 0.000 1.079 270 L CA 1.963 56.625 54.840 -0.296 0.000 0.752 270 L CB -0.773 41.058 42.059 -0.379 0.000 0.906 270 L HN 0.084 nan 8.230 nan 0.000 0.436 271 A N -0.595 122.191 122.820 -0.056 0.000 1.969 271 A HA -0.207 4.114 4.320 0.001 0.000 0.218 271 A C 2.523 180.171 177.584 0.106 0.000 1.169 271 A CA 1.590 53.708 52.037 0.135 0.000 0.635 271 A CB -0.590 18.452 19.000 0.070 0.000 0.810 271 A HN 0.482 nan 8.150 nan 0.000 0.445 272 R N -0.619 119.882 120.500 0.002 0.000 2.115 272 R HA -0.018 4.323 4.340 0.001 0.000 0.226 272 R C 2.253 178.569 176.300 0.026 0.000 1.100 272 R CA 1.136 57.242 56.100 0.011 0.000 0.980 272 R CB -0.275 30.005 30.300 -0.032 0.000 0.875 272 R HN 0.469 nan 8.270 nan 0.000 0.445 273 A N -0.322 122.486 122.820 -0.020 0.000 1.929 273 A HA -0.140 4.180 4.320 0.001 0.000 0.216 273 A C 1.653 179.240 177.584 0.005 0.000 1.176 273 A CA 0.911 52.946 52.037 -0.004 0.000 0.628 273 A CB -0.577 18.400 19.000 -0.038 0.000 0.816 273 A HN 0.374 nan 8.150 nan 0.000 0.444 274 Y N 0.225 120.557 120.300 0.054 0.000 2.333 274 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 274 Y C 2.309 178.245 175.900 0.060 0.000 1.144 274 Y CA 1.236 59.374 58.100 0.063 0.000 1.228 274 Y CB -0.646 37.858 38.460 0.074 0.000 0.985 274 Y HN 0.471 nan 8.280 nan 0.000 0.542 275 N N -0.584 118.237 118.700 0.200 0.000 2.309 275 N HA -0.139 4.602 4.740 0.001 0.000 0.182 275 N C 1.803 177.373 175.510 0.099 0.000 1.018 275 N CA 1.734 54.863 53.050 0.133 0.000 0.876 275 N CB -0.140 38.407 38.487 0.099 0.000 0.972 275 N HN 0.378 nan 8.380 nan 0.000 0.434 276 T N -3.284 111.325 114.554 0.091 0.000 3.014 276 T HA 0.126 4.477 4.350 0.001 0.000 0.250 276 T C 0.647 175.388 174.700 0.068 0.000 1.060 276 T CA 0.070 62.210 62.100 0.068 0.000 1.040 276 T CB -0.127 68.773 68.868 0.053 0.000 0.971 276 T HN -0.123 nan 8.240 nan 0.000 0.497 277 V N 2.092 122.060 119.914 0.089 0.000 3.021 277 V HA 0.548 4.668 4.120 0.001 0.000 0.385 277 V C -0.290 175.872 176.094 0.114 0.000 1.303 277 V CA -0.434 61.919 62.300 0.088 0.000 1.471 277 V CB -0.261 31.610 31.823 0.080 0.000 1.419 277 V HN 0.351 nan 8.190 nan 0.000 0.551 278 V N 1.817 121.787 119.914 0.094 0.000 2.950 278 V HA 0.427 4.547 4.120 0.001 0.000 0.295 278 V C -2.197 173.932 176.094 0.058 0.000 1.297 278 V CA -1.077 61.274 62.300 0.084 0.000 0.962 278 V CB 3.439 35.324 31.823 0.103 0.000 1.081 278 V HN 0.452 nan 8.190 nan 0.000 0.432 279 P HA 0.524 nan 4.420 nan 0.000 0.273 279 P C -0.531 176.786 177.300 0.029 0.000 1.250 279 P CA -0.163 62.956 63.100 0.033 0.000 0.793 279 P CB 0.957 32.672 31.700 0.025 0.000 1.011 286 T N 1.292 115.860 114.554 0.022 0.000 3.479 286 T HA 0.272 4.623 4.350 0.001 0.000 0.197 286 T C 0.616 175.329 174.700 0.022 0.000 0.912 286 T CA 0.693 62.806 62.100 0.021 0.000 1.281 286 T CB 0.413 69.295 68.868 0.023 0.000 1.588 286 T HN 0.692 nan 8.240 nan 0.000 0.389 287 G N -0.143 108.672 108.800 0.026 0.000 5.001 287 G HA2 0.481 4.441 3.960 0.001 0.000 0.304 287 G HA3 0.481 4.441 3.960 0.001 0.000 0.304 287 G C 0.807 175.723 174.900 0.026 0.000 1.400 287 G CA 0.100 45.215 45.100 0.025 0.000 1.029 287 G HN 0.957 nan 8.290 nan 0.000 0.584 288 G N -0.898 107.916 108.800 0.025 0.000 2.175 288 G HA2 -0.143 3.818 3.960 0.001 0.000 0.244 288 G HA3 -0.143 3.818 3.960 0.001 0.000 0.244 288 G C 0.185 175.104 174.900 0.031 0.000 0.982 288 G CA 0.320 45.435 45.100 0.025 0.000 0.641 288 G HN 1.426 nan 8.290 nan 0.000 0.527 289 V N 0.629 120.565 119.914 0.036 0.000 2.555 289 V HA 0.642 4.763 4.120 0.001 0.000 0.302 289 V C -0.344 175.776 176.094 0.043 0.000 1.038 289 V CA -0.707 61.620 62.300 0.045 0.000 0.887 289 V CB 1.719 33.574 31.823 0.054 0.000 0.991 289 V HN 0.247 nan 8.190 nan 0.000 0.434 290 D N 4.564 124.993 120.400 0.049 0.000 2.383 290 D HA 0.445 5.086 4.640 0.001 0.000 0.252 290 D C 0.997 177.323 176.300 0.044 0.000 1.166 290 D CA 0.864 54.890 54.000 0.044 0.000 0.879 290 D CB 1.861 42.690 40.800 0.049 0.000 1.164 290 D HN 0.740 nan 8.370 nan 0.000 0.462 291 A N 4.173 127.013 122.820 0.032 0.000 1.877 291 A HA -0.223 4.097 4.320 0.001 0.000 0.216 291 A C 1.995 179.595 177.584 0.028 0.000 1.186 291 A CA 1.133 53.186 52.037 0.027 0.000 0.620 291 A CB -0.492 18.518 19.000 0.017 0.000 0.822 291 A HN 0.763 nan 8.150 nan 0.000 0.443 292 N N 0.661 119.375 118.700 0.023 0.000 2.289 292 N HA -0.114 4.626 4.740 0.001 0.000 0.184 292 N C 1.797 177.330 175.510 0.037 0.000 1.016 292 N CA 1.378 54.439 53.050 0.017 0.000 0.872 292 N CB -0.235 38.252 38.487 0.000 0.000 0.973 292 N HN 0.351 nan 8.380 nan 0.000 0.433 293 A N 1.352 124.202 122.820 0.050 0.000 1.972 293 A HA -0.015 4.305 4.320 0.001 0.000 0.219 293 A C 2.202 179.826 177.584 0.067 0.000 1.169 293 A CA 0.588 52.666 52.037 0.068 0.000 0.635 293 A CB -0.550 18.506 19.000 0.093 0.000 0.810 293 A HN 0.360 nan 8.150 nan 0.000 0.446 294 L N -0.414 120.852 121.223 0.072 0.000 2.675 294 L HA -0.087 4.253 4.340 0.001 0.000 0.238 294 L C 2.246 179.129 176.870 0.020 0.000 1.155 294 L CA 0.420 55.303 54.840 0.070 0.000 0.881 294 L CB -0.589 41.509 42.059 0.065 0.000 1.008 294 L HN 0.609 nan 8.230 nan 0.000 0.443 295 H N 0.963 119.991 119.070 -0.071 0.000 2.395 295 H HA -0.061 4.495 4.556 0.001 0.000 0.299 295 H C 1.998 177.250 175.328 -0.127 0.000 1.070 295 H CA 1.096 57.089 56.048 -0.090 0.000 1.356 295 H CB 0.417 30.133 29.762 -0.078 0.000 1.401 295 H HN 0.282 nan 8.280 nan 0.000 0.524 296 R N -0.117 120.270 120.500 -0.188 0.000 2.073 296 R HA -0.032 4.308 4.340 0.001 0.000 0.229 296 R C -0.634 175.423 176.300 -0.406 0.000 1.120 296 R CA 1.013 56.826 56.100 -0.477 0.000 0.967 296 R CB -1.534 28.127 30.300 -1.065 0.000 0.862 296 R HN 0.461 nan 8.270 nan 0.000 0.436 297 P HA -0.050 nan 4.420 nan 0.000 0.216 297 P C 0.936 178.514 177.300 0.464 0.000 1.153 297 P CA 1.172 64.457 63.100 0.309 0.000 0.844 297 P CB -0.068 31.918 31.700 0.476 0.000 0.787 298 K N -0.594 119.912 120.400 0.176 0.000 2.280 298 K HA -0.077 4.244 4.320 0.001 0.000 0.202 298 K C 2.285 178.906 176.600 0.035 0.000 1.047 298 K CA 0.674 56.945 56.287 -0.026 0.000 0.942 298 K CB -0.124 32.193 32.500 -0.305 0.000 0.739 298 K HN -0.006 nan 8.250 nan 0.000 0.457 299 R N -0.017 120.461 120.500 -0.037 0.000 2.119 299 R HA -0.030 4.311 4.340 0.001 0.000 0.222 299 R C 2.006 178.380 176.300 0.123 0.000 1.088 299 R CA 0.796 56.860 56.100 -0.059 0.000 0.984 299 R CB -0.212 29.976 30.300 -0.186 0.000 0.884 299 R HN 0.182 nan 8.270 nan 0.000 0.447 300 F N 0.053 120.077 119.950 0.123 0.000 2.084 300 F HA -0.202 4.326 4.527 0.001 0.000 0.296 300 F C 2.063 178.025 175.800 0.269 0.000 1.111 300 F CA 1.555 59.678 58.000 0.205 0.000 1.224 300 F CB -0.418 38.742 39.000 0.266 0.000 0.991 300 F HN -0.059 nan 8.300 nan 0.000 0.471 301 F N 0.354 120.579 119.950 0.459 0.000 2.113 301 F HA -0.057 4.470 4.527 0.001 0.000 0.297 301 F C 2.440 178.330 175.800 0.149 0.000 1.103 301 F CA 1.126 59.338 58.000 0.353 0.000 1.248 301 F CB -0.714 38.575 39.000 0.482 0.000 0.999 301 F HN 0.021 nan 8.300 nan 0.000 0.475 302 G N -0.549 108.335 108.800 0.140 0.000 2.470 302 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 302 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 302 G C 1.652 176.512 174.900 -0.066 0.000 1.121 302 G CA 0.578 45.658 45.100 -0.033 0.000 0.766 302 G HN 0.507 nan 8.290 nan 0.000 0.553 303 A N 0.490 123.283 122.820 -0.045 0.000 2.070 303 A HA 0.464 4.785 4.320 0.001 0.000 0.220 303 A C 1.790 179.328 177.584 -0.076 0.000 1.159 303 A CA 1.126 53.127 52.037 -0.060 0.000 0.656 303 A CB -0.409 18.537 19.000 -0.089 0.000 0.800 303 A HN 0.849 nan 8.150 nan 0.000 0.453 304 A N 1.020 123.773 122.820 -0.112 0.000 2.491 304 A HA 0.504 4.825 4.320 0.001 0.000 0.261 304 A C 0.554 178.080 177.584 -0.097 0.000 1.101 304 A CA 0.036 52.001 52.037 -0.121 0.000 0.772 304 A CB -0.201 18.683 19.000 -0.193 0.000 1.043 304 A HN 0.752 nan 8.150 nan 0.000 0.501 305 R N 1.849 122.316 120.500 -0.056 0.000 2.664 305 R HA 0.311 4.651 4.340 0.001 0.000 0.260 305 R C -1.249 175.048 176.300 -0.005 0.000 1.062 305 R CA -0.877 55.208 56.100 -0.025 0.000 0.902 305 R CB 0.595 30.883 30.300 -0.021 0.000 1.258 305 R HN 0.538 nan 8.270 nan 0.000 0.465 306 N N 0.594 119.304 118.700 0.017 0.000 2.508 306 N HA 0.277 5.017 4.740 0.001 0.000 0.264 306 N C -1.043 174.469 175.510 0.004 0.000 1.216 306 N CA -0.143 52.916 53.050 0.014 0.000 0.943 306 N CB 1.341 39.842 38.487 0.023 0.000 1.113 306 N HN 0.421 nan 8.380 nan 0.000 0.447 307 V N 3.058 122.974 119.914 0.003 0.000 2.409 307 V HA 0.163 4.283 4.120 0.001 0.000 0.291 307 V C 1.304 177.397 176.094 -0.001 0.000 1.020 307 V CA -0.619 61.682 62.300 0.003 0.000 0.848 307 V CB 1.305 33.134 31.823 0.009 0.000 0.990 307 V HN 0.855 nan 8.190 nan 0.000 0.430 308 E N 3.209 123.407 120.200 -0.003 0.000 2.118 308 E HA -0.227 4.123 4.350 0.001 0.000 0.195 308 E C 1.075 177.672 176.600 -0.005 0.000 0.992 308 E CA 1.699 58.095 56.400 -0.007 0.000 0.804 308 E CB 0.324 30.019 29.700 -0.008 0.000 0.741 308 E HN 0.851 nan 8.360 nan 0.000 0.458 309 E N -0.208 119.991 120.200 -0.001 0.000 2.416 309 E HA 0.199 4.550 4.350 0.001 0.000 0.189 309 E C 0.146 176.745 176.600 -0.001 0.000 1.091 309 E CA 0.249 56.648 56.400 -0.002 0.000 0.889 309 E CB 0.516 30.216 29.700 0.000 0.000 1.015 309 E HN 0.374 nan 8.360 nan 0.000 0.479 310 G N -0.289 108.511 108.800 0.000 0.000 2.712 310 G HA2 0.240 4.200 3.960 0.001 0.000 0.686 310 G HA3 0.240 4.200 3.960 0.001 0.000 0.686 310 G C 0.205 175.109 174.900 0.008 0.000 1.181 310 G CA -0.616 44.485 45.100 0.002 0.000 0.762 310 G HN 0.721 nan 8.290 nan 0.000 0.641 311 G N -0.840 107.966 108.800 0.009 0.000 2.781 311 G HA2 0.505 4.465 3.960 0.001 0.000 0.683 311 G HA3 0.505 4.465 3.960 0.001 0.000 0.683 311 G C 0.172 175.076 174.900 0.007 0.000 1.390 311 G CA 0.733 45.840 45.100 0.013 0.000 0.850 311 G HN 3.060 nan 8.290 nan 0.000 0.557 312 S N -1.357 114.346 115.700 0.005 0.000 2.552 312 S HA 0.718 5.188 4.470 0.001 0.000 0.272 312 S C -1.135 173.460 174.600 -0.007 0.000 1.150 312 S CA -0.314 57.885 58.200 -0.002 0.000 0.849 312 S CB 2.080 65.277 63.200 -0.005 0.000 1.113 312 S HN 1.966 nan 8.310 nan 0.000 0.458 313 L N 2.071 123.284 121.223 -0.016 0.000 2.349 313 L HA 0.805 5.146 4.340 0.001 0.000 0.278 313 L C -0.655 176.191 176.870 -0.040 0.000 0.996 313 L CA 0.039 54.863 54.840 -0.026 0.000 0.825 313 L CB 2.045 44.083 42.059 -0.034 0.000 1.243 313 L HN 1.070 nan 8.230 nan 0.000 0.412 314 T N 5.266 119.799 114.554 -0.035 0.000 2.840 314 T HA 0.617 4.968 4.350 0.001 0.000 0.287 314 T C -0.697 173.996 174.700 -0.011 0.000 0.991 314 T CA -0.409 61.664 62.100 -0.045 0.000 0.964 314 T CB 0.570 69.406 68.868 -0.053 0.000 0.954 314 T HN 0.398 nan 8.240 nan 0.000 0.438 315 I N 5.130 125.698 120.570 -0.004 0.000 2.378 315 I HA 0.469 4.640 4.170 0.001 0.000 0.291 315 I C -0.690 175.511 176.117 0.140 0.000 0.992 315 I CA -1.071 60.294 61.300 0.107 0.000 1.154 315 I CB 1.774 39.906 38.000 0.221 0.000 1.315 315 I HN 0.564 nan 8.210 nan 0.000 0.448 316 I N 6.405 127.065 120.570 0.149 0.000 2.388 316 I HA 0.484 4.655 4.170 0.001 0.000 0.281 316 I C 0.289 176.503 176.117 0.163 0.000 1.046 316 I CA 0.055 61.443 61.300 0.146 0.000 1.187 316 I CB 1.150 39.194 38.000 0.074 0.000 1.351 316 I HN 0.586 nan 8.210 nan 0.000 0.472 317 A N 3.643 126.599 122.820 0.227 0.000 2.324 317 A HA 0.807 5.128 4.320 0.001 0.000 0.330 317 A C 0.238 177.814 177.584 -0.014 0.000 1.165 317 A CA -0.543 51.544 52.037 0.084 0.000 0.813 317 A CB 0.653 19.663 19.000 0.018 0.000 1.197 317 A HN 0.599 nan 8.150 nan 0.000 0.484 318 T N 0.131 114.644 114.554 -0.068 0.000 2.743 318 T HA 0.637 4.988 4.350 0.001 0.000 0.293 318 T C -0.015 174.597 174.700 -0.146 0.000 0.945 318 T CA 0.038 62.088 62.100 -0.084 0.000 1.030 318 T CB 1.151 69.979 68.868 -0.067 0.000 0.912 318 T HN 1.268 nan 8.240 nan 0.000 0.483 319 A N 5.164 127.906 122.820 -0.129 0.000 2.274 319 A HA 0.658 4.978 4.320 0.001 0.000 0.309 319 A C 0.284 177.785 177.584 -0.138 0.000 1.226 319 A CA -0.979 50.981 52.037 -0.128 0.000 0.853 319 A CB 0.281 19.280 19.000 -0.002 0.000 1.146 319 A HN 0.955 nan 8.150 nan 0.000 0.518 320 L N 3.206 124.341 121.223 -0.147 0.000 2.371 320 L HA 0.463 4.803 4.340 0.001 0.000 0.272 320 L C -0.265 176.477 176.870 -0.212 0.000 1.124 320 L CA -0.379 54.365 54.840 -0.160 0.000 0.816 320 L CB 0.591 42.571 42.059 -0.131 0.000 1.129 320 L HN 0.486 nan 8.230 nan 0.000 0.448 321 I N 1.406 121.837 120.570 -0.231 0.000 2.894 321 I HA 0.235 4.406 4.170 0.001 0.000 0.302 321 I C -0.465 175.546 176.117 -0.177 0.000 1.188 321 I CA -0.307 60.824 61.300 -0.282 0.000 1.014 321 I CB 2.115 39.850 38.000 -0.441 0.000 1.242 321 I HN 0.647 nan 8.210 nan 0.000 0.430 322 D N 3.039 123.351 120.400 -0.147 0.000 2.699 322 D HA -0.142 4.498 4.640 0.001 0.000 0.239 322 D C 0.948 177.201 176.300 -0.079 0.000 1.136 322 D CA 1.054 54.997 54.000 -0.096 0.000 0.668 322 D CB -0.926 39.824 40.800 -0.085 0.000 1.060 322 D HN 0.638 nan 8.370 nan 0.000 0.429 323 T N -1.276 113.231 114.554 -0.078 0.000 3.067 323 T HA 0.291 4.642 4.350 0.001 0.000 0.257 323 T C 1.671 176.340 174.700 -0.051 0.000 1.105 323 T CA 0.797 62.857 62.100 -0.067 0.000 1.104 323 T CB 0.475 69.300 68.868 -0.072 0.000 0.925 323 T HN 0.607 nan 8.240 nan 0.000 0.498 324 G N 1.660 110.434 108.800 -0.043 0.000 2.136 324 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 324 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 324 G C 0.106 174.991 174.900 -0.025 0.000 0.989 324 G CA 0.113 45.195 45.100 -0.031 0.000 0.682 324 G HN 0.546 nan 8.290 nan 0.000 0.522 325 S N -0.366 115.318 115.700 -0.026 0.000 2.596 325 S HA 0.482 4.952 4.470 0.001 0.000 0.318 325 S C 0.974 175.569 174.600 -0.008 0.000 1.097 325 S CA -0.668 57.522 58.200 -0.018 0.000 1.080 325 S CB 1.874 65.060 63.200 -0.024 0.000 0.991 325 S HN 0.332 nan 8.310 nan 0.000 0.471 326 K N 1.893 122.294 120.400 0.001 0.000 2.211 326 K HA -0.063 4.257 4.320 0.001 0.000 0.204 326 K C 1.932 178.545 176.600 0.022 0.000 1.047 326 K CA 1.048 57.343 56.287 0.013 0.000 0.935 326 K CB -0.129 32.380 32.500 0.015 0.000 0.728 326 K HN 0.595 nan 8.250 nan 0.000 0.452 327 M N 0.949 120.559 119.600 0.016 0.000 2.117 327 M HA -0.214 4.266 4.480 0.001 0.000 0.262 327 M C 0.787 177.102 176.300 0.026 0.000 1.065 327 M CA 1.796 57.109 55.300 0.023 0.000 1.114 327 M CB -0.021 32.589 32.600 0.015 0.000 1.361 327 M HN 0.053 nan 8.290 nan 0.000 0.408 328 D N 0.002 120.406 120.400 0.008 0.000 2.178 328 D HA -0.150 4.490 4.640 0.001 0.000 0.202 328 D C 1.966 178.290 176.300 0.040 0.000 0.974 328 D CA 0.884 54.885 54.000 0.000 0.000 0.841 328 D CB -0.302 40.476 40.800 -0.036 0.000 0.953 328 D HN 0.347 nan 8.370 nan 0.000 0.478 329 E N 0.332 120.559 120.200 0.046 0.000 2.047 329 E HA -0.083 4.267 4.350 0.001 0.000 0.191 329 E C 2.302 178.988 176.600 0.144 0.000 0.987 329 E CA 0.400 56.856 56.400 0.094 0.000 0.799 329 E CB -0.026 29.710 29.700 0.059 0.000 0.752 329 E HN 0.126 nan 8.360 nan 0.000 0.449 330 V N 1.560 121.532 119.914 0.096 0.000 2.295 330 V HA -0.243 3.877 4.120 0.001 0.000 0.246 330 V C 2.494 178.655 176.094 0.113 0.000 1.049 330 V CA 1.418 63.772 62.300 0.089 0.000 1.024 330 V CB -0.487 31.374 31.823 0.064 0.000 0.648 330 V HN 0.211 nan 8.190 nan 0.000 0.447 331 I N -0.859 119.784 120.570 0.121 0.000 2.264 331 I HA -0.315 3.855 4.170 0.001 0.000 0.248 331 I C 2.432 178.673 176.117 0.206 0.000 1.111 331 I CA 2.147 63.543 61.300 0.160 0.000 1.382 331 I CB -0.470 37.578 38.000 0.079 0.000 1.060 331 I HN 0.391 nan 8.210 nan 0.000 0.418 332 Y N 1.983 122.309 120.300 0.043 0.000 2.133 332 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 332 Y C 2.547 178.498 175.900 0.085 0.000 1.134 332 Y CA 1.589 59.712 58.100 0.037 0.000 1.133 332 Y CB -0.194 38.259 38.460 -0.013 0.000 0.987 332 Y HN 0.077 nan 8.280 nan 0.000 0.502 333 E N 0.352 120.545 120.200 -0.011 0.000 2.160 333 E HA -0.190 4.161 4.350 0.001 0.000 0.195 333 E C 1.959 178.504 176.600 -0.092 0.000 0.991 333 E CA 1.386 57.726 56.400 -0.100 0.000 0.810 333 E CB -0.163 29.556 29.700 0.032 0.000 0.742 333 E HN 0.638 nan 8.360 nan 0.000 0.466 334 E N -0.431 119.762 120.200 -0.012 0.000 2.158 334 E HA -0.058 4.293 4.350 0.001 0.000 0.191 334 E C 1.854 178.397 176.600 -0.095 0.000 0.982 334 E CA 0.456 56.836 56.400 -0.033 0.000 0.823 334 E CB -0.210 29.497 29.700 0.011 0.000 0.766 334 E HN 0.279 nan 8.360 nan 0.000 0.468 335 F N 1.187 121.060 119.950 -0.128 0.000 2.569 335 F HA 0.061 4.588 4.527 0.001 0.000 0.295 335 F C 1.344 177.053 175.800 -0.152 0.000 1.115 335 F CA 0.177 58.105 58.000 -0.119 0.000 1.450 335 F CB 0.375 39.279 39.000 -0.160 0.000 1.107 335 F HN -0.272 nan 8.300 nan 0.000 0.563 336 K N 1.010 121.306 120.400 -0.172 0.000 2.453 336 K HA 0.149 4.470 4.320 0.001 0.000 0.280 336 K C 0.536 177.082 176.600 -0.089 0.000 1.045 336 K CA 0.933 57.051 56.287 -0.282 0.000 1.059 336 K CB -0.183 31.957 32.500 -0.600 0.000 0.901 336 K HN 0.404 nan 8.250 nan 0.000 0.475 337 G N 3.360 112.162 108.800 0.003 0.000 2.401 337 G HA2 -0.214 3.746 3.960 0.001 0.000 0.283 337 G HA3 -0.214 3.746 3.960 0.001 0.000 0.283 337 G C 0.300 175.225 174.900 0.042 0.000 1.117 337 G CA 0.426 45.545 45.100 0.031 0.000 1.051 337 G HN 0.777 nan 8.290 nan 0.000 0.510 338 T N -3.238 111.382 114.554 0.111 0.000 2.992 338 T HA 0.526 4.876 4.350 0.001 0.000 0.255 338 T C 1.361 176.114 174.700 0.088 0.000 0.938 338 T CA 1.079 63.240 62.100 0.102 0.000 0.895 338 T CB 0.854 69.805 68.868 0.140 0.000 1.221 338 T HN 1.495 nan 8.240 nan 0.000 0.512 339 G N 1.811 110.706 108.800 0.159 0.000 2.477 339 G HA2 0.456 4.417 3.960 0.001 0.000 0.304 339 G HA3 0.456 4.417 3.960 0.001 0.000 0.304 339 G C 0.331 175.236 174.900 0.009 0.000 1.175 339 G CA -0.624 44.491 45.100 0.025 0.000 0.907 339 G HN 0.354 nan 8.290 nan 0.000 0.509 340 N N -0.839 117.824 118.700 -0.061 0.000 2.299 340 N HA 0.110 4.850 4.740 0.001 0.000 0.187 340 N C 0.434 175.912 175.510 -0.054 0.000 1.099 340 N CA 0.100 53.127 53.050 -0.038 0.000 0.867 340 N CB 0.583 39.038 38.487 -0.053 0.000 0.974 340 N HN 0.354 nan 8.380 nan 0.000 0.477 341 M N 1.414 120.986 119.600 -0.047 0.000 2.326 341 M HA 0.277 4.758 4.480 0.001 0.000 0.292 341 M C -1.990 174.346 176.300 0.060 0.000 1.081 341 M CA -0.264 55.024 55.300 -0.020 0.000 0.919 341 M CB 2.220 34.775 32.600 -0.076 0.000 1.634 341 M HN 0.296 nan 8.290 nan 0.000 0.451 342 E N 4.790 125.039 120.200 0.082 0.000 2.256 342 E HA 0.648 4.998 4.350 0.001 0.000 0.268 342 E C -1.965 174.743 176.600 0.180 0.000 0.877 342 E CA -0.977 55.521 56.400 0.163 0.000 0.757 342 E CB 3.070 32.919 29.700 0.249 0.000 1.183 342 E HN 0.744 nan 8.360 nan 0.000 0.418 343 L N 3.155 124.495 121.223 0.196 0.000 2.376 343 L HA 0.444 4.785 4.340 0.001 0.000 0.275 343 L C -1.557 175.447 176.870 0.223 0.000 0.987 343 L CA -0.808 54.143 54.840 0.184 0.000 0.828 343 L CB 1.232 43.344 42.059 0.089 0.000 1.249 343 L HN 0.679 nan 8.230 nan 0.000 0.409 344 H N 4.919 124.001 119.070 0.020 0.000 2.467 344 H HA 0.562 5.119 4.556 0.001 0.000 0.326 344 H C -0.754 174.584 175.328 0.017 0.000 1.094 344 H CA -0.228 55.831 56.048 0.018 0.000 1.253 344 H CB 1.518 31.291 29.762 0.019 0.000 1.439 344 H HN 0.427 nan 8.280 nan 0.000 0.479 345 L N 1.601 122.868 121.223 0.074 0.000 2.329 345 L HA 0.431 4.771 4.340 0.001 0.000 0.279 345 L C 0.306 177.196 176.870 0.033 0.000 1.014 345 L CA -0.729 54.141 54.840 0.051 0.000 0.814 345 L CB 1.857 43.928 42.059 0.021 0.000 1.257 345 L HN 0.478 nan 8.230 nan 0.000 0.424 346 S N 1.721 117.443 115.700 0.037 0.000 2.509 346 S HA 0.337 4.808 4.470 0.001 0.000 0.297 346 S C 0.834 175.435 174.600 0.001 0.000 1.118 346 S CA -0.620 57.593 58.200 0.021 0.000 1.074 346 S CB 1.730 64.949 63.200 0.032 0.000 1.038 346 S HN 0.717 nan 8.310 nan 0.000 0.498 347 R N 2.560 123.054 120.500 -0.011 0.000 2.115 347 R HA 0.027 4.367 4.340 0.001 0.000 0.226 347 R C 1.662 177.951 176.300 -0.019 0.000 1.100 347 R CA 1.122 57.211 56.100 -0.019 0.000 0.980 347 R CB -0.144 30.141 30.300 -0.026 0.000 0.875 347 R HN 0.639 nan 8.270 nan 0.000 0.445 348 K N 0.303 120.695 120.400 -0.012 0.000 2.057 348 K HA -0.102 4.218 4.320 0.001 0.000 0.207 348 K C 1.947 178.535 176.600 -0.020 0.000 1.049 348 K CA 1.394 57.672 56.287 -0.014 0.000 0.931 348 K CB -0.083 32.414 32.500 -0.005 0.000 0.714 348 K HN 0.262 nan 8.250 nan 0.000 0.440 349 I N 0.175 120.737 120.570 -0.013 0.000 3.111 349 I HA -0.097 4.073 4.170 0.001 0.000 0.272 349 I C 2.124 178.211 176.117 -0.050 0.000 1.268 349 I CA 0.324 61.610 61.300 -0.022 0.000 1.467 349 I CB -0.122 37.881 38.000 0.005 0.000 1.087 349 I HN 0.034 nan 8.210 nan 0.000 0.467 350 A N 0.466 123.261 122.820 -0.042 0.000 1.997 350 A HA -0.000 4.320 4.320 0.001 0.000 0.212 350 A C 2.230 179.769 177.584 -0.074 0.000 1.178 350 A CA 0.385 52.389 52.037 -0.055 0.000 0.698 350 A CB -0.093 18.893 19.000 -0.023 0.000 0.842 350 A HN 0.203 nan 8.150 nan 0.000 0.458 351 E N 1.169 121.335 120.200 -0.057 0.000 2.038 351 E HA -0.119 4.231 4.350 0.001 0.000 0.195 351 E C 0.164 176.718 176.600 -0.077 0.000 1.000 351 E CA 0.827 57.195 56.400 -0.054 0.000 0.803 351 E CB -0.239 29.438 29.700 -0.038 0.000 0.750 351 E HN 0.350 nan 8.360 nan 0.000 0.448 352 K N 1.512 121.860 120.400 -0.086 0.000 2.298 352 K HA 0.138 4.458 4.320 0.001 0.000 0.280 352 K C 0.444 176.919 176.600 -0.209 0.000 1.032 352 K CA -0.053 56.165 56.287 -0.115 0.000 0.958 352 K CB 0.550 32.999 32.500 -0.086 0.000 0.978 352 K HN 0.010 nan 8.250 nan 0.000 0.472 353 R N 1.893 122.219 120.500 -0.290 0.000 4.559 353 R HA 0.047 4.388 4.340 0.001 0.000 0.177 353 R C -0.252 175.583 176.300 -0.775 0.000 1.875 353 R CA 0.025 55.743 56.100 -0.636 0.000 1.509 353 R CB -0.484 29.472 30.300 -0.574 0.000 1.395 353 R HN 0.186 nan 8.270 nan 0.000 0.830 354 V N 2.511 122.136 119.914 -0.481 0.000 2.192 354 V HA 0.088 4.208 4.120 0.001 0.000 0.264 354 V C 0.922 176.907 176.094 -0.182 0.000 1.155 354 V CA -0.431 61.708 62.300 -0.269 0.000 1.005 354 V CB -0.367 31.391 31.823 -0.108 0.000 1.201 354 V HN 0.412 nan 8.190 nan 0.000 0.468 355 F N 3.076 123.036 119.950 0.017 0.000 2.043 355 F HA -0.105 4.422 4.527 0.001 0.000 0.297 355 F C 0.517 176.330 175.800 0.022 0.000 1.121 355 F CA 1.962 59.972 58.000 0.016 0.000 1.199 355 F CB -1.931 37.077 39.000 0.013 0.000 0.968 355 F HN 0.400 nan 8.300 nan 0.000 0.478 356 P HA -0.218 nan 4.420 nan 0.000 0.217 356 P C 0.945 178.307 177.300 0.103 0.000 1.151 356 P CA 2.111 65.293 63.100 0.136 0.000 0.849 356 P CB -0.389 31.380 31.700 0.115 0.000 0.787 357 A N -1.090 121.779 122.820 0.081 0.000 2.744 357 A HA -0.214 4.106 4.320 0.001 0.000 0.300 357 A C 0.475 178.104 177.584 0.074 0.000 1.512 357 A CA 0.638 52.710 52.037 0.058 0.000 0.851 357 A CB -2.608 16.416 19.000 0.038 0.000 0.987 357 A HN 0.322 nan 8.150 nan 0.000 0.507 358 I N 0.687 121.315 120.570 0.096 0.000 2.416 358 I HA 0.082 4.253 4.170 0.001 0.000 0.288 358 I C 0.698 176.894 176.117 0.131 0.000 1.051 358 I CA -0.162 61.207 61.300 0.115 0.000 1.375 358 I CB 0.775 38.854 38.000 0.132 0.000 1.407 358 I HN 0.304 nan 8.210 nan 0.000 0.516 359 D N 6.385 126.858 120.400 0.121 0.000 2.416 359 D HA -0.087 4.554 4.640 0.001 0.000 0.240 359 D C 0.715 177.072 176.300 0.095 0.000 1.250 359 D CA 0.217 54.281 54.000 0.107 0.000 0.967 359 D CB 0.400 41.259 40.800 0.099 0.000 1.059 359 D HN 0.484 nan 8.370 nan 0.000 0.512 360 Y N 4.426 124.733 120.300 0.013 0.000 2.274 360 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 360 Y C 1.904 177.786 175.900 -0.031 0.000 1.145 360 Y CA 1.357 59.460 58.100 0.004 0.000 1.203 360 Y CB 0.192 38.669 38.460 0.028 0.000 0.984 360 Y HN 0.411 nan 8.280 nan 0.000 0.533 361 N N -0.042 118.694 118.700 0.060 0.000 2.270 361 N HA -0.102 4.638 4.740 0.001 0.000 0.181 361 N C 1.649 177.068 175.510 -0.152 0.000 1.016 361 N CA 1.100 54.118 53.050 -0.054 0.000 0.870 361 N CB -0.113 38.337 38.487 -0.061 0.000 0.979 361 N HN 0.444 nan 8.380 nan 0.000 0.431 362 R N 0.153 120.538 120.500 -0.193 0.000 2.173 362 R HA 0.192 4.532 4.340 0.001 0.000 0.208 362 R C 0.933 176.971 176.300 -0.437 0.000 1.035 362 R CA 0.030 55.912 56.100 -0.364 0.000 1.004 362 R CB 0.263 30.239 30.300 -0.540 0.000 0.917 362 R HN -0.015 nan 8.270 nan 0.000 0.462 363 S N -0.553 114.971 115.700 -0.294 0.000 2.633 363 S HA 0.535 5.006 4.470 0.001 0.000 0.257 363 S C 0.357 174.839 174.600 -0.196 0.000 1.265 363 S CA 0.200 58.287 58.200 -0.189 0.000 0.980 363 S CB 1.188 64.309 63.200 -0.131 0.000 1.017 363 S HN 0.510 nan 8.310 nan 0.000 0.577 364 G N 0.026 108.740 108.800 -0.144 0.000 2.465 364 G HA2 0.285 4.245 3.960 0.001 0.000 0.681 364 G HA3 0.285 4.245 3.960 0.001 0.000 0.681 364 G C -0.609 174.253 174.900 -0.063 0.000 1.340 364 G CA -0.407 44.612 45.100 -0.135 0.000 0.884 364 G HN 0.955 nan 8.290 nan 0.000 0.650 365 T N -0.794 113.724 114.554 -0.060 0.000 2.856 365 T HA 0.755 5.105 4.350 0.001 0.000 0.283 365 T C 0.524 175.228 174.700 0.007 0.000 1.008 365 T CA -0.562 61.525 62.100 -0.021 0.000 0.997 365 T CB 1.373 70.222 68.868 -0.030 0.000 0.992 365 T HN 0.768 nan 8.240 nan 0.000 0.454 366 R N 2.630 123.157 120.500 0.045 0.000 2.590 366 R HA 0.276 4.616 4.340 0.001 0.000 0.274 366 R C 0.181 176.539 176.300 0.095 0.000 1.061 366 R CA -0.439 55.703 56.100 0.069 0.000 1.081 366 R CB 0.186 30.534 30.300 0.080 0.000 0.984 366 R HN 0.644 nan 8.270 nan 0.000 0.448 367 K N 1.742 122.172 120.400 0.049 0.000 3.619 367 K HA -0.231 4.089 4.320 0.001 0.000 0.275 367 K C -0.319 176.280 176.600 -0.001 0.000 0.993 367 K CA 0.735 57.028 56.287 0.010 0.000 0.787 367 K CB -1.094 31.381 32.500 -0.043 0.000 1.431 367 K HN 0.791 nan 8.250 nan 0.000 0.451 368 E N 0.394 120.579 120.200 -0.025 0.000 2.482 368 E HA -0.139 4.212 4.350 0.001 0.000 0.196 368 E C 1.723 178.279 176.600 -0.073 0.000 1.047 368 E CA 0.903 57.263 56.400 -0.066 0.000 0.869 368 E CB 0.161 29.766 29.700 -0.158 0.000 0.836 368 E HN 0.638 nan 8.360 nan 0.000 0.520 369 E N 0.544 120.715 120.200 -0.047 0.000 2.110 369 E HA -0.197 4.153 4.350 0.001 0.000 0.193 369 E C 1.667 178.245 176.600 -0.036 0.000 0.988 369 E CA 1.008 57.389 56.400 -0.031 0.000 0.804 369 E CB -0.197 29.503 29.700 -0.000 0.000 0.745 369 E HN 0.255 nan 8.360 nan 0.000 0.458 370 L N 0.279 121.473 121.223 -0.049 0.000 2.554 370 L HA 0.137 4.477 4.340 0.001 0.000 0.225 370 L C 2.157 178.999 176.870 -0.047 0.000 1.104 370 L CA 0.030 54.837 54.840 -0.056 0.000 0.866 370 L CB 0.075 42.081 42.059 -0.089 0.000 1.047 370 L HN 0.121 nan 8.230 nan 0.000 0.468 371 L N -0.614 120.587 121.223 -0.035 0.000 2.341 371 L HA 0.058 4.398 4.340 0.001 0.000 0.214 371 L C 1.105 177.964 176.870 -0.019 0.000 1.115 371 L CA 0.599 55.434 54.840 -0.009 0.000 0.820 371 L CB -0.354 41.720 42.059 0.025 0.000 0.944 371 L HN 0.397 nan 8.230 nan 0.000 0.452 372 T N -4.164 110.370 114.554 -0.033 0.000 2.724 372 T HA 0.469 4.819 4.350 0.001 0.000 0.274 372 T C -0.048 174.635 174.700 -0.028 0.000 0.984 372 T CA -0.598 61.481 62.100 -0.035 0.000 1.024 372 T CB 1.645 70.479 68.868 -0.057 0.000 1.320 372 T HN 0.002 nan 8.240 nan 0.000 0.555 373 T N -0.925 113.616 114.554 -0.023 0.000 2.929 373 T HA 0.374 4.724 4.350 0.001 0.000 0.284 373 T C 1.067 175.762 174.700 -0.009 0.000 1.014 373 T CA -0.884 61.208 62.100 -0.012 0.000 1.051 373 T CB 1.435 70.299 68.868 -0.007 0.000 1.028 373 T HN 0.630 nan 8.240 nan 0.000 0.485 374 Q N 0.171 119.974 119.800 0.006 0.000 2.234 374 Q HA -0.175 4.165 4.340 0.001 0.000 0.206 374 Q C 1.753 177.773 176.000 0.033 0.000 0.980 374 Q CA 1.652 57.469 55.803 0.023 0.000 0.869 374 Q CB -0.172 28.587 28.738 0.034 0.000 0.912 374 Q HN 0.748 nan 8.270 nan 0.000 0.436 375 E N 0.653 120.868 120.200 0.026 0.000 2.106 375 E HA -0.166 4.184 4.350 0.001 0.000 0.192 375 E C 1.512 178.134 176.600 0.036 0.000 0.984 375 E CA 0.975 57.397 56.400 0.036 0.000 0.806 375 E CB 0.059 29.771 29.700 0.020 0.000 0.750 375 E HN 0.328 nan 8.360 nan 0.000 0.458 376 E N -0.364 119.841 120.200 0.009 0.000 2.250 376 E HA -0.026 4.325 4.350 0.001 0.000 0.192 376 E C 1.732 178.303 176.600 -0.048 0.000 0.986 376 E CA -0.001 56.395 56.400 -0.007 0.000 0.849 376 E CB 0.168 29.857 29.700 -0.018 0.000 0.797 376 E HN 0.107 nan 8.360 nan 0.000 0.482 377 L N 1.401 122.587 121.223 -0.063 0.000 2.093 377 L HA -0.187 4.154 4.340 0.001 0.000 0.208 377 L C 2.364 179.162 176.870 -0.120 0.000 1.085 377 L CA 1.894 56.644 54.840 -0.150 0.000 0.755 377 L CB -0.236 41.752 42.059 -0.119 0.000 0.904 377 L HN 0.158 nan 8.230 nan 0.000 0.435 378 Q N -1.041 118.780 119.800 0.034 0.000 2.230 378 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 378 Q C 2.140 178.209 176.000 0.117 0.000 0.963 378 Q CA 1.604 57.495 55.803 0.148 0.000 0.866 378 Q CB -0.473 28.361 28.738 0.160 0.000 0.931 378 Q HN 0.436 nan 8.270 nan 0.000 0.452 379 K N 0.290 120.720 120.400 0.049 0.000 2.148 379 K HA -0.028 4.293 4.320 0.001 0.000 0.204 379 K C 1.919 178.383 176.600 -0.228 0.000 1.050 379 K CA 1.319 57.602 56.287 -0.007 0.000 0.942 379 K CB 0.015 32.552 32.500 0.062 0.000 0.724 379 K HN 0.327 nan 8.250 nan 0.000 0.446 380 M N -1.277 118.226 119.600 -0.162 0.000 2.236 380 M HA -0.108 4.373 4.480 0.001 0.000 0.266 380 M C 1.738 178.004 176.300 -0.056 0.000 1.070 380 M CA 1.416 56.608 55.300 -0.181 0.000 1.137 380 M CB -0.304 32.148 32.600 -0.247 0.000 1.378 380 M HN 0.258 nan 8.290 nan 0.000 0.426 381 W N 0.751 122.022 121.300 -0.048 0.000 2.333 381 W HA -0.230 4.430 4.660 0.001 0.000 0.316 381 W C 2.046 178.561 176.519 -0.007 0.000 1.215 381 W CA 0.410 57.750 57.345 -0.007 0.000 1.278 381 W CB -0.161 29.305 29.460 0.011 0.000 1.154 381 W HN 0.091 nan 8.180 nan 0.000 0.486 382 I N -0.370 120.341 120.570 0.234 0.000 2.361 382 I HA -0.280 3.890 4.170 0.001 0.000 0.251 382 I C 2.202 178.376 176.117 0.096 0.000 1.133 382 I CA 1.102 62.502 61.300 0.167 0.000 1.413 382 I CB -0.943 37.199 38.000 0.237 0.000 1.073 382 I HN -0.024 nan 8.210 nan 0.000 0.424 383 L N 0.395 121.522 121.223 -0.160 0.000 2.093 383 L HA -0.135 4.205 4.340 0.001 0.000 0.208 383 L C 2.526 179.458 176.870 0.102 0.000 1.085 383 L CA 1.695 56.447 54.840 -0.147 0.000 0.755 383 L CB -0.489 41.310 42.059 -0.433 0.000 0.904 383 L HN 0.095 nan 8.230 nan 0.000 0.435 384 R N -0.978 119.656 120.500 0.223 0.000 2.235 384 R HA -0.079 4.261 4.340 0.001 0.000 0.213 384 R C 2.106 178.602 176.300 0.326 0.000 1.059 384 R CA 0.816 57.144 56.100 0.379 0.000 0.997 384 R CB 0.053 30.614 30.300 0.435 0.000 0.884 384 R HN 0.336 nan 8.270 nan 0.000 0.462 385 K N 0.229 120.780 120.400 0.252 0.000 2.137 385 K HA -0.023 4.297 4.320 0.001 0.000 0.202 385 K C 1.946 178.640 176.600 0.156 0.000 1.052 385 K CA 1.183 57.583 56.287 0.188 0.000 0.961 385 K CB 0.105 32.675 32.500 0.117 0.000 0.741 385 K HN 0.289 nan 8.250 nan 0.000 0.452 386 I N -2.000 118.655 120.570 0.143 0.000 2.876 386 I HA -0.025 4.145 4.170 0.001 0.000 0.264 386 I C 1.514 177.655 176.117 0.039 0.000 1.204 386 I CA 1.049 62.402 61.300 0.089 0.000 1.485 386 I CB -0.051 38.022 38.000 0.121 0.000 1.103 386 I HN -0.056 nan 8.210 nan 0.000 0.446 387 I N 0.723 121.344 120.570 0.084 0.000 3.860 387 I HA -0.044 4.126 4.170 0.001 0.000 0.319 387 I C 2.372 178.557 176.117 0.114 0.000 1.279 387 I CA 0.119 61.445 61.300 0.042 0.000 1.220 387 I CB -0.667 37.329 38.000 -0.007 0.000 1.027 387 I HN 0.301 nan 8.210 nan 0.000 0.428 388 H N 3.239 122.352 119.070 0.073 0.000 2.289 388 H HA -0.131 4.426 4.556 0.001 0.000 0.296 388 H C -0.577 174.772 175.328 0.034 0.000 1.091 388 H CA 2.174 58.264 56.048 0.070 0.000 1.274 388 H CB -0.982 28.815 29.762 0.059 0.000 1.364 388 H HN 0.186 nan 8.280 nan 0.000 0.490 389 P HA 0.018 nan 4.420 nan 0.000 0.236 389 P C 0.687 178.018 177.300 0.052 0.000 1.177 389 P CA 0.385 63.567 63.100 0.137 0.000 0.773 389 P CB 0.046 31.785 31.700 0.066 0.000 0.878 390 M N -0.079 119.533 119.600 0.021 0.000 2.245 390 M HA 0.252 4.733 4.480 0.001 0.000 0.330 390 M C 1.070 177.374 176.300 0.007 0.000 1.098 390 M CA 0.008 55.298 55.300 -0.016 0.000 1.172 390 M CB 0.439 33.002 32.600 -0.062 0.000 1.467 390 M HN -0.038 nan 8.290 nan 0.000 0.454 391 G N 1.456 110.258 108.800 0.003 0.000 2.599 391 G HA2 0.148 4.108 3.960 0.001 0.000 0.264 391 G HA3 0.148 4.108 3.960 0.001 0.000 0.264 391 G C 0.312 175.226 174.900 0.024 0.000 1.200 391 G CA -0.426 44.682 45.100 0.013 0.000 0.896 391 G HN 0.897 nan 8.290 nan 0.000 0.536 392 E N -0.349 119.867 120.200 0.026 0.000 2.021 392 E HA -0.203 4.148 4.350 0.001 0.000 0.200 392 E C 2.410 179.034 176.600 0.039 0.000 1.015 392 E CA 1.526 57.948 56.400 0.037 0.000 0.824 392 E CB -0.158 29.559 29.700 0.030 0.000 0.762 392 E HN 0.565 nan 8.360 nan 0.000 0.454 393 I N 1.393 121.978 120.570 0.026 0.000 2.252 393 I HA -0.218 3.953 4.170 0.001 0.000 0.245 393 I C 1.812 177.949 176.117 0.034 0.000 1.102 393 I CA 0.860 62.173 61.300 0.021 0.000 1.385 393 I CB -0.322 37.681 38.000 0.005 0.000 1.064 393 I HN -0.006 nan 8.210 nan 0.000 0.414 394 D N 1.572 121.991 120.400 0.033 0.000 2.117 394 D HA -0.161 4.480 4.640 0.001 0.000 0.197 394 D C 2.324 178.670 176.300 0.077 0.000 0.987 394 D CA 1.688 55.714 54.000 0.043 0.000 0.829 394 D CB -0.267 40.542 40.800 0.014 0.000 0.961 394 D HN 0.373 nan 8.370 nan 0.000 0.460 395 A N 0.734 123.592 122.820 0.063 0.000 1.933 395 A HA -0.162 4.158 4.320 0.001 0.000 0.218 395 A C 2.139 179.796 177.584 0.121 0.000 1.175 395 A CA 1.304 53.392 52.037 0.086 0.000 0.628 395 A CB -0.308 18.727 19.000 0.058 0.000 0.814 395 A HN 0.060 nan 8.150 nan 0.000 0.444 396 M N -0.405 119.248 119.600 0.089 0.000 2.098 396 M HA -0.078 4.402 4.480 0.001 0.000 0.262 396 M C 1.905 178.249 176.300 0.073 0.000 1.072 396 M CA 1.473 56.817 55.300 0.074 0.000 1.133 396 M CB -1.655 30.982 32.600 0.061 0.000 1.344 396 M HN 0.524 nan 8.290 nan 0.000 0.414 397 E N -0.792 119.453 120.200 0.076 0.000 2.171 397 E HA -0.247 4.103 4.350 0.001 0.000 0.197 397 E C 1.807 178.471 176.600 0.107 0.000 0.997 397 E CA 1.280 57.723 56.400 0.072 0.000 0.810 397 E CB -0.316 29.422 29.700 0.064 0.000 0.738 397 E HN 0.379 nan 8.360 nan 0.000 0.467 398 F N 0.684 120.628 119.950 -0.009 0.000 2.128 398 F HA -0.058 4.469 4.527 0.001 0.000 0.295 398 F C 1.884 177.675 175.800 -0.015 0.000 1.100 398 F CA 1.033 59.026 58.000 -0.011 0.000 1.260 398 F CB -0.051 38.939 39.000 -0.017 0.000 1.009 398 F HN -0.096 nan 8.300 nan 0.000 0.476 399 L N -0.297 120.903 121.223 -0.038 0.000 2.291 399 L HA -0.120 4.220 4.340 0.001 0.000 0.214 399 L C 2.047 178.852 176.870 -0.109 0.000 1.120 399 L CA 0.801 55.557 54.840 -0.139 0.000 0.799 399 L CB -0.284 41.732 42.059 -0.071 0.000 0.925 399 L HN 0.201 nan 8.230 nan 0.000 0.446 400 I N -1.043 119.494 120.570 -0.054 0.000 2.585 400 I HA -0.163 4.007 4.170 0.001 0.000 0.254 400 I C 2.008 178.097 176.117 -0.047 0.000 1.129 400 I CA 0.669 61.956 61.300 -0.023 0.000 1.455 400 I CB -0.176 37.838 38.000 0.023 0.000 1.111 400 I HN 0.184 nan 8.210 nan 0.000 0.433 401 N N 0.828 119.486 118.700 -0.070 0.000 2.409 401 N HA -0.087 4.654 4.740 0.001 0.000 0.179 401 N C 1.516 176.950 175.510 -0.127 0.000 1.032 401 N CA 1.074 54.081 53.050 -0.072 0.000 0.898 401 N CB 0.199 38.661 38.487 -0.042 0.000 0.971 401 N HN 0.059 nan 8.380 nan 0.000 0.441 402 K N -0.245 120.013 120.400 -0.237 0.000 2.374 402 K HA 0.207 4.528 4.320 0.001 0.000 0.196 402 K C 0.732 177.234 176.600 -0.164 0.000 1.023 402 K CA 0.096 56.219 56.287 -0.272 0.000 1.103 402 K CB 0.747 32.905 32.500 -0.570 0.000 0.848 402 K HN 0.288 nan 8.250 nan 0.000 0.528 403 L N -0.292 120.862 121.223 -0.114 0.000 2.781 403 L HA 0.236 4.577 4.340 0.001 0.000 0.245 403 L C 1.017 177.872 176.870 -0.025 0.000 1.118 403 L CA -0.004 54.804 54.840 -0.053 0.000 0.918 403 L CB 0.415 42.452 42.059 -0.037 0.000 1.246 403 L HN -0.142 nan 8.230 nan 0.000 0.526 404 A N 0.078 122.881 122.820 -0.028 0.000 2.900 404 A HA 0.259 4.580 4.320 0.001 0.000 0.246 404 A C 0.954 178.532 177.584 -0.009 0.000 1.725 404 A CA 0.566 52.597 52.037 -0.010 0.000 1.400 404 A CB -0.399 18.598 19.000 -0.005 0.000 0.973 404 A HN 0.424 nan 8.150 nan 0.000 0.635 405 M N -1.460 118.136 119.600 -0.008 0.000 2.023 405 M HA 0.112 4.593 4.480 0.001 0.000 0.182 405 M C 1.190 177.494 176.300 0.005 0.000 1.753 405 M CA 1.040 56.337 55.300 -0.004 0.000 0.945 405 M CB 0.554 33.147 32.600 -0.011 0.000 1.521 405 M HN 0.452 nan 8.290 nan 0.000 0.599 406 T N -0.587 113.974 114.554 0.010 0.000 2.797 406 T HA 0.584 4.935 4.350 0.001 0.000 0.267 406 T C -0.206 174.509 174.700 0.025 0.000 0.986 406 T CA -0.868 61.244 62.100 0.021 0.000 0.999 406 T CB 1.761 70.647 68.868 0.030 0.000 1.508 406 T HN 0.041 nan 8.240 nan 0.000 0.595 407 K N -0.370 120.050 120.400 0.032 0.000 2.307 407 K HA 0.439 4.759 4.320 0.001 0.000 0.239 407 K C 1.911 178.536 176.600 0.042 0.000 1.083 407 K CA -0.199 56.108 56.287 0.033 0.000 0.913 407 K CB 0.757 33.273 32.500 0.028 0.000 1.322 407 K HN 0.847 nan 8.250 nan 0.000 0.514 408 T N -0.111 114.465 114.554 0.037 0.000 2.364 408 T HA -0.301 4.050 4.350 0.001 0.000 0.234 408 T C 1.505 176.238 174.700 0.055 0.000 1.421 408 T CA 2.008 64.133 62.100 0.041 0.000 1.176 408 T CB -0.857 68.026 68.868 0.026 0.000 0.859 408 T HN 0.464 nan 8.240 nan 0.000 0.407 409 N N 1.975 120.697 118.700 0.037 0.000 2.036 409 N HA -0.155 4.586 4.740 0.001 0.000 0.195 409 N C 1.702 177.266 175.510 0.090 0.000 1.037 409 N CA 1.932 55.003 53.050 0.035 0.000 0.855 409 N CB -0.787 37.687 38.487 -0.021 0.000 1.033 409 N HN 0.539 nan 8.380 nan 0.000 0.423 410 D N 1.048 121.498 120.400 0.083 0.000 2.228 410 D HA -0.147 4.493 4.640 0.001 0.000 0.203 410 D C 1.377 177.761 176.300 0.139 0.000 0.988 410 D CA 0.942 55.013 54.000 0.118 0.000 0.864 410 D CB -0.473 40.372 40.800 0.076 0.000 0.928 410 D HN 0.489 nan 8.370 nan 0.000 0.469 411 D N 0.157 120.636 120.400 0.131 0.000 2.137 411 D HA -0.243 4.397 4.640 0.001 0.000 0.189 411 D C 1.649 178.075 176.300 0.210 0.000 0.998 411 D CA 1.063 55.148 54.000 0.141 0.000 0.839 411 D CB -0.976 39.903 40.800 0.131 0.000 0.962 411 D HN 0.306 nan 8.370 nan 0.000 0.446 412 F N -1.628 118.380 119.950 0.096 0.000 2.731 412 F HA 0.270 4.798 4.527 0.001 0.000 0.298 412 F C 1.604 177.490 175.800 0.143 0.000 1.106 412 F CA -0.745 57.316 58.000 0.103 0.000 1.329 412 F CB 0.179 39.242 39.000 0.105 0.000 1.100 412 F HN -0.139 nan 8.300 nan 0.000 0.592 413 F N 1.002 120.985 119.950 0.055 0.000 2.502 413 F HA 0.010 4.538 4.527 0.001 0.000 0.298 413 F C 1.871 177.628 175.800 -0.072 0.000 1.111 413 F CA 1.274 59.267 58.000 -0.010 0.000 1.445 413 F CB -0.204 38.815 39.000 0.032 0.000 1.081 413 F HN -0.034 nan 8.300 nan 0.000 0.558 414 E N -1.122 119.069 120.200 -0.015 0.000 2.479 414 E HA -0.049 4.302 4.350 0.001 0.000 0.193 414 E C 1.509 177.993 176.600 -0.194 0.000 1.049 414 E CA 0.155 56.499 56.400 -0.094 0.000 0.870 414 E CB 0.164 29.855 29.700 -0.015 0.000 0.944 414 E HN 0.337 nan 8.360 nan 0.000 0.492 415 M N -0.510 118.885 119.600 -0.343 0.000 2.449 415 M HA 0.188 4.668 4.480 0.001 0.000 0.262 415 M C 1.709 177.660 176.300 -0.582 0.000 1.152 415 M CA 0.437 55.445 55.300 -0.486 0.000 1.104 415 M CB 0.404 32.593 32.600 -0.685 0.000 1.416 415 M HN 0.062 nan 8.290 nan 0.000 0.519 416 M N -0.402 118.833 119.600 -0.609 0.000 2.254 416 M HA -0.080 4.400 4.480 0.001 0.000 0.265 416 M C 0.534 176.628 176.300 -0.342 0.000 1.066 416 M CA 1.400 56.441 55.300 -0.433 0.000 1.123 416 M CB 0.304 32.693 32.600 -0.352 0.000 1.388 416 M HN -0.049 nan 8.290 nan 0.000 0.425 417 K N 0.000 120.172 120.400 -0.380 0.000 2.780 417 K HA 0.000 4.320 4.320 0.001 0.000 0.191 417 K CA 0.000 56.119 56.287 -0.281 0.000 0.838 417 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543