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 3hj8_1_A DATA FIRST_RESID 24 DATA SEQUENCE RATADTSPER LAAIAKDALG ALNDVILKHG VTYPEYRVFK QWLIDVGEGG DATA SEQUENCE EWPLFLDVFI EHSVEEVLAR SRKGTMGSIE GPYYIENSPE LPSKCTLPMR DATA SEQUENCE EEDEKITPLV FSGQVTDLDG NGLAGAKVEL WHADNDGYYS QFAPHLPEWN DATA SEQUENCE LRGTIIADEE GRYEITTIQP APYQIPTDGP TGQFIEAQNG HPWRPAHLHL DATA SEQUENCE IVSAPGKESV TTQLYFKGGE WIDSDVASAT KPELILDPKT GDDGKNYVTY DATA SEQUENCE NFVLDPA 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.291 176.300 -0.015 0.000 0.893 24 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 24 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 25 A N 1.462 124.273 122.820 -0.016 0.000 2.409 25 A HA 0.786 5.048 4.320 -0.098 0.000 0.262 25 A C 0.719 178.293 177.584 -0.017 0.000 1.113 25 A CA 0.514 52.542 52.037 -0.015 0.000 0.790 25 A CB 0.277 19.268 19.000 -0.016 0.000 1.046 25 A HN 1.713 nan 8.150 nan 0.000 0.496 26 T N -1.136 113.410 114.554 -0.014 0.000 2.896 26 T HA 0.846 5.138 4.350 -0.098 0.000 0.297 26 T C -0.509 174.184 174.700 -0.011 0.000 1.108 26 T CA -0.126 61.966 62.100 -0.014 0.000 1.004 26 T CB 1.820 70.681 68.868 -0.012 0.000 1.159 26 T HN 1.879 nan 8.240 nan 0.000 0.499 27 A N 1.056 123.869 122.820 -0.012 0.000 2.539 27 A HA 0.724 4.985 4.320 -0.098 0.000 0.296 27 A C -1.291 176.287 177.584 -0.009 0.000 1.073 27 A CA -1.043 50.988 52.037 -0.010 0.000 0.700 27 A CB 1.272 20.265 19.000 -0.011 0.000 1.296 27 A HN 0.961 nan 8.150 nan 0.000 0.405 28 D N 1.142 121.539 120.400 -0.006 0.000 2.639 28 D HA 0.391 4.972 4.640 -0.098 0.000 0.233 28 D C -0.423 175.874 176.300 -0.005 0.000 1.161 28 D CA -0.053 53.943 54.000 -0.005 0.000 1.003 28 D CB 0.218 41.016 40.800 -0.004 0.000 1.034 28 D HN 0.157 nan 8.370 nan 0.000 0.514 29 T N 0.598 115.147 114.554 -0.007 0.000 2.749 29 T HA 0.406 4.697 4.350 -0.098 0.000 0.287 29 T C 0.400 175.096 174.700 -0.006 0.000 0.970 29 T CA -0.922 61.174 62.100 -0.007 0.000 0.980 29 T CB 1.057 69.920 68.868 -0.009 0.000 0.924 29 T HN 0.428 nan 8.240 nan 0.000 0.456 30 S N 4.236 119.934 115.700 -0.005 0.000 2.572 30 S HA 0.184 4.596 4.470 -0.098 0.000 0.279 30 S C -1.371 173.226 174.600 -0.005 0.000 1.341 30 S CA -1.102 57.095 58.200 -0.004 0.000 1.043 30 S CB 0.592 63.791 63.200 -0.003 0.000 0.887 30 S HN 0.375 nan 8.310 nan 0.000 0.516 31 P HA -0.192 nan 4.420 nan 0.000 0.217 31 P C 1.410 178.707 177.300 -0.003 0.000 1.151 31 P CA 1.236 64.333 63.100 -0.005 0.000 0.849 31 P CB 0.003 31.700 31.700 -0.004 0.000 0.787 32 E N -0.114 120.085 120.200 -0.002 0.000 2.058 32 E HA -0.226 4.065 4.350 -0.098 0.000 0.194 32 E C 2.307 178.907 176.600 -0.001 0.000 0.997 32 E CA 1.072 57.471 56.400 -0.001 0.000 0.801 32 E CB -0.166 29.533 29.700 -0.001 0.000 0.746 32 E HN 0.111 nan 8.360 nan 0.000 0.450 33 R N 0.200 120.700 120.500 -0.002 0.000 2.062 33 R HA -0.158 4.123 4.340 -0.098 0.000 0.231 33 R C 2.651 178.950 176.300 -0.002 0.000 1.136 33 R CA 1.279 57.378 56.100 -0.001 0.000 0.948 33 R CB -0.401 29.897 30.300 -0.002 0.000 0.845 33 R HN 0.158 nan 8.270 nan 0.000 0.430 34 L N 0.928 122.149 121.223 -0.004 0.000 2.042 34 L HA -0.098 4.184 4.340 -0.098 0.000 0.210 34 L C 2.253 179.121 176.870 -0.004 0.000 1.076 34 L CA 2.219 57.055 54.840 -0.006 0.000 0.749 34 L CB -0.810 41.243 42.059 -0.009 0.000 0.893 34 L HN 0.287 nan 8.230 nan 0.000 0.432 35 A N -0.565 122.254 122.820 -0.003 0.000 1.908 35 A HA -0.135 4.127 4.320 -0.098 0.000 0.218 35 A C 2.443 180.028 177.584 0.001 0.000 1.181 35 A CA 2.011 54.047 52.037 -0.001 0.000 0.627 35 A CB -1.151 17.849 19.000 -0.000 0.000 0.818 35 A HN 0.602 nan 8.150 nan 0.000 0.445 36 A N -0.262 122.558 122.820 0.001 0.000 1.897 36 A HA 0.003 4.265 4.320 -0.098 0.000 0.215 36 A C 2.111 179.697 177.584 0.004 0.000 1.181 36 A CA 1.368 53.407 52.037 0.003 0.000 0.620 36 A CB -0.551 18.450 19.000 0.003 0.000 0.821 36 A HN 0.479 nan 8.150 nan 0.000 0.443 37 I N -0.110 120.461 120.570 0.003 0.000 2.179 37 I HA -0.286 3.825 4.170 -0.098 0.000 0.242 37 I C 2.989 179.110 176.117 0.005 0.000 1.088 37 I CA 1.109 62.411 61.300 0.003 0.000 1.357 37 I CB -0.343 37.657 38.000 -0.000 0.000 1.051 37 I HN 0.350 nan 8.210 nan 0.000 0.409 38 A N 0.663 123.485 122.820 0.003 0.000 1.877 38 A HA -0.283 3.978 4.320 -0.098 0.000 0.216 38 A C 2.382 179.972 177.584 0.010 0.000 1.186 38 A CA 2.075 54.115 52.037 0.006 0.000 0.620 38 A CB -0.625 18.376 19.000 0.002 0.000 0.822 38 A HN 0.345 nan 8.150 nan 0.000 0.443 39 K N -0.518 119.886 120.400 0.008 0.000 2.044 39 K HA -0.256 4.005 4.320 -0.098 0.000 0.210 39 K C 1.486 178.093 176.600 0.012 0.000 1.049 39 K CA 2.113 58.406 56.287 0.009 0.000 0.927 39 K CB -0.277 32.227 32.500 0.007 0.000 0.713 39 K HN 0.432 nan 8.250 nan 0.000 0.443 40 D N -0.127 120.280 120.400 0.012 0.000 2.117 40 D HA -0.096 4.485 4.640 -0.098 0.000 0.198 40 D C 1.743 178.054 176.300 0.019 0.000 0.982 40 D CA 1.367 55.375 54.000 0.014 0.000 0.828 40 D CB -0.184 40.623 40.800 0.012 0.000 0.967 40 D HN 0.364 nan 8.370 nan 0.000 0.464 41 A N 0.289 123.121 122.820 0.020 0.000 1.877 41 A HA -0.099 4.162 4.320 -0.098 0.000 0.216 41 A C 2.239 179.844 177.584 0.035 0.000 1.186 41 A CA 0.979 53.033 52.037 0.029 0.000 0.620 41 A CB -0.760 18.256 19.000 0.027 0.000 0.822 41 A HN 0.195 nan 8.150 nan 0.000 0.443 42 L N -0.937 120.305 121.223 0.031 0.000 2.072 42 L HA -0.032 4.250 4.340 -0.098 0.000 0.205 42 L C 2.849 179.736 176.870 0.029 0.000 1.079 42 L CA 0.874 55.736 54.840 0.036 0.000 0.752 42 L CB -0.754 41.324 42.059 0.031 0.000 0.906 42 L HN 0.489 nan 8.230 nan 0.000 0.436 43 G N -0.207 108.605 108.800 0.021 0.000 2.440 43 G HA2 -0.284 3.618 3.960 -0.098 0.000 0.218 43 G HA3 -0.284 3.618 3.960 -0.098 0.000 0.218 43 G C 1.757 176.667 174.900 0.017 0.000 1.154 43 G CA 0.891 46.001 45.100 0.015 0.000 0.767 43 G HN 0.461 nan 8.290 nan 0.000 0.552 44 A N 0.339 123.172 122.820 0.021 0.000 1.877 44 A HA 0.095 4.356 4.320 -0.098 0.000 0.216 44 A C 2.364 179.962 177.584 0.024 0.000 1.186 44 A CA 1.414 53.465 52.037 0.024 0.000 0.620 44 A CB -0.414 18.602 19.000 0.028 0.000 0.822 44 A HN 0.279 nan 8.150 nan 0.000 0.443 45 L N 0.307 121.546 121.223 0.027 0.000 2.017 45 L HA -0.173 4.108 4.340 -0.098 0.000 0.208 45 L C 2.053 178.928 176.870 0.010 0.000 1.073 45 L CA 2.133 56.985 54.840 0.020 0.000 0.745 45 L CB -1.763 40.325 42.059 0.047 0.000 0.894 45 L HN 0.473 nan 8.230 nan 0.000 0.432 46 N N -0.620 118.088 118.700 0.015 0.000 2.166 46 N HA -0.188 4.493 4.740 -0.098 0.000 0.186 46 N C 1.382 176.890 175.510 -0.003 0.000 1.019 46 N CA 1.259 54.309 53.050 0.001 0.000 0.856 46 N CB -0.031 38.457 38.487 0.001 0.000 0.993 46 N HN 0.352 nan 8.380 nan 0.000 0.426 47 D N 0.117 120.521 120.400 0.005 0.000 2.117 47 D HA -0.098 4.483 4.640 -0.098 0.000 0.197 47 D C 1.978 178.291 176.300 0.022 0.000 0.987 47 D CA 0.760 54.764 54.000 0.007 0.000 0.829 47 D CB -0.414 40.391 40.800 0.009 0.000 0.961 47 D HN 0.058 nan 8.370 nan 0.000 0.460 48 V N 1.345 121.284 119.914 0.041 0.000 2.469 48 V HA -0.220 3.842 4.120 -0.098 0.000 0.251 48 V C 2.483 178.640 176.094 0.105 0.000 1.064 48 V CA 1.054 63.416 62.300 0.104 0.000 1.066 48 V CB -0.315 31.537 31.823 0.049 0.000 0.667 48 V HN 0.204 nan 8.190 nan 0.000 0.461 49 I N -0.648 119.934 120.570 0.021 0.000 2.233 49 I HA -0.204 3.908 4.170 -0.098 0.000 0.243 49 I C 2.268 178.384 176.117 -0.002 0.000 1.093 49 I CA 1.475 62.771 61.300 -0.008 0.000 1.380 49 I CB -0.234 37.736 38.000 -0.050 0.000 1.067 49 I HN 0.246 nan 8.210 nan 0.000 0.413 50 L N 0.653 121.868 121.223 -0.013 0.000 2.131 50 L HA -0.225 4.056 4.340 -0.098 0.000 0.210 50 L C 2.585 179.436 176.870 -0.032 0.000 1.092 50 L CA 1.303 56.129 54.840 -0.024 0.000 0.759 50 L CB -0.579 41.465 42.059 -0.025 0.000 0.903 50 L HN 0.250 nan 8.230 nan 0.000 0.435 51 K N -0.495 119.885 120.400 -0.032 0.000 2.001 51 K HA -0.158 4.104 4.320 -0.098 0.000 0.208 51 K C 1.866 178.341 176.600 -0.208 0.000 1.048 51 K CA 1.276 57.483 56.287 -0.133 0.000 0.932 51 K CB 0.001 32.400 32.500 -0.168 0.000 0.715 51 K HN 0.392 nan 8.250 nan 0.000 0.437 52 H N -1.039 118.009 119.070 -0.037 0.000 2.551 52 H HA 0.135 4.633 4.556 -0.097 0.000 0.271 52 H C 0.314 175.621 175.328 -0.035 0.000 0.984 52 H CA 0.590 56.616 56.048 -0.036 0.000 1.164 52 H CB 0.692 30.427 29.762 -0.045 0.000 1.437 52 H HN 0.543 nan 8.280 nan 0.000 0.550 53 G N 1.930 110.755 108.800 0.042 0.000 2.359 53 G HA2 -0.270 3.631 3.960 -0.098 0.000 0.298 53 G HA3 -0.270 3.631 3.960 -0.098 0.000 0.298 53 G C 0.165 175.075 174.900 0.015 0.000 1.030 53 G CA 0.213 45.321 45.100 0.014 0.000 1.149 53 G HN 0.202 nan 8.290 nan 0.000 0.512 54 V N 1.932 121.846 119.914 0.001 0.000 2.450 54 V HA 0.349 4.410 4.120 -0.098 0.000 0.281 54 V C 1.577 177.646 176.094 -0.041 0.000 1.019 54 V CA 0.634 62.922 62.300 -0.019 0.000 1.062 54 V CB 0.235 32.033 31.823 -0.043 0.000 0.979 54 V HN 0.911 nan 8.190 nan 0.000 0.477 55 T N 2.198 116.754 114.554 0.002 0.000 2.788 55 T HA 0.239 4.530 4.350 -0.098 0.000 0.280 55 T C 0.922 175.650 174.700 0.048 0.000 0.984 55 T CA -0.094 62.023 62.100 0.029 0.000 0.972 55 T CB 0.581 69.495 68.868 0.076 0.000 1.039 55 T HN 0.421 nan 8.240 nan 0.000 0.530 56 Y N 1.304 121.656 120.300 0.088 0.000 2.200 56 Y HA 0.068 4.560 4.550 -0.098 0.000 0.290 56 Y C -0.541 175.468 175.900 0.181 0.000 1.137 56 Y CA 1.364 59.552 58.100 0.147 0.000 1.163 56 Y CB -1.396 37.123 38.460 0.099 0.000 0.988 56 Y HN 0.556 nan 8.280 nan 0.000 0.518 57 P HA -0.177 nan 4.420 nan 0.000 0.215 57 P C 0.978 178.373 177.300 0.158 0.000 1.157 57 P CA 1.978 65.188 63.100 0.184 0.000 0.868 57 P CB 0.001 31.775 31.700 0.124 0.000 0.788 58 E N -1.761 118.522 120.200 0.138 0.000 2.118 58 E HA -0.244 4.048 4.350 -0.098 0.000 0.195 58 E C 1.987 178.694 176.600 0.178 0.000 0.992 58 E CA 0.971 57.438 56.400 0.112 0.000 0.804 58 E CB -0.667 29.071 29.700 0.064 0.000 0.741 58 E HN 0.302 nan 8.360 nan 0.000 0.458 59 Y N 1.664 122.012 120.300 0.079 0.000 2.181 59 Y HA -0.193 4.298 4.550 -0.098 0.000 0.288 59 Y C 2.039 178.048 175.900 0.181 0.000 1.146 59 Y CA 1.594 59.772 58.100 0.129 0.000 1.164 59 Y CB -0.007 38.461 38.460 0.013 0.000 0.982 59 Y HN -0.170 nan 8.280 nan 0.000 0.515 60 R N -0.850 119.700 120.500 0.084 0.000 2.115 60 R HA -0.107 4.174 4.340 -0.098 0.000 0.230 60 R C 2.215 178.509 176.300 -0.010 0.000 1.111 60 R CA 1.407 57.495 56.100 -0.021 0.000 0.976 60 R CB -0.519 29.833 30.300 0.086 0.000 0.870 60 R HN 0.254 nan 8.270 nan 0.000 0.445 61 V N 0.433 120.386 119.914 0.064 0.000 2.358 61 V HA -0.226 3.836 4.120 -0.098 0.000 0.246 61 V C 1.825 178.009 176.094 0.150 0.000 1.047 61 V CA 1.670 64.023 62.300 0.090 0.000 1.035 61 V CB -0.450 31.421 31.823 0.080 0.000 0.658 61 V HN 0.274 nan 8.190 nan 0.000 0.452 62 F N 0.853 120.787 119.950 -0.028 0.000 2.146 62 F HA -0.184 4.285 4.527 -0.098 0.000 0.298 62 F C 2.538 178.359 175.800 0.034 0.000 1.096 62 F CA 2.082 60.087 58.000 0.008 0.000 1.275 62 F CB -0.041 38.949 39.000 -0.017 0.000 1.008 62 F HN -0.027 nan 8.300 nan 0.000 0.480 63 K N 0.012 120.232 120.400 -0.301 0.000 2.026 63 K HA -0.284 3.977 4.320 -0.098 0.000 0.208 63 K C 2.191 178.670 176.600 -0.201 0.000 1.048 63 K CA 1.802 57.861 56.287 -0.380 0.000 0.929 63 K CB -0.257 31.986 32.500 -0.428 0.000 0.713 63 K HN 0.237 nan 8.250 nan 0.000 0.439 64 Q N -0.185 119.561 119.800 -0.089 0.000 2.119 64 Q HA -0.173 4.108 4.340 -0.098 0.000 0.201 64 Q C 1.576 177.564 176.000 -0.020 0.000 0.972 64 Q CA 1.791 57.569 55.803 -0.043 0.000 0.847 64 Q CB -0.453 28.285 28.738 -0.000 0.000 0.903 64 Q HN 0.505 nan 8.270 nan 0.000 0.433 65 W N -0.139 121.066 121.300 -0.159 0.000 2.388 65 W HA -0.075 4.526 4.660 -0.099 0.000 0.294 65 W C 1.247 177.599 176.519 -0.277 0.000 1.212 65 W CA 1.202 58.444 57.345 -0.171 0.000 1.271 65 W CB -0.081 29.327 29.460 -0.087 0.000 1.126 65 W HN 0.179 nan 8.180 nan 0.000 0.535 66 L N 0.214 121.275 121.223 -0.270 0.000 2.093 66 L HA -0.220 4.061 4.340 -0.098 0.000 0.208 66 L C 2.377 179.050 176.870 -0.328 0.000 1.085 66 L CA 1.272 55.859 54.840 -0.420 0.000 0.755 66 L CB -0.769 41.121 42.059 -0.282 0.000 0.904 66 L HN 0.023 nan 8.230 nan 0.000 0.435 67 I N -0.172 120.254 120.570 -0.241 0.000 2.142 67 I HA -0.299 3.812 4.170 -0.098 0.000 0.240 67 I C 2.146 178.116 176.117 -0.245 0.000 1.078 67 I CA 1.276 62.469 61.300 -0.177 0.000 1.343 67 I CB -0.467 37.459 38.000 -0.124 0.000 1.046 67 I HN 0.250 nan 8.210 nan 0.000 0.405 68 D N 0.793 121.014 120.400 -0.298 0.000 2.106 68 D HA -0.170 4.411 4.640 -0.098 0.000 0.191 68 D C 2.350 178.354 176.300 -0.493 0.000 0.997 68 D CA 1.250 55.052 54.000 -0.331 0.000 0.834 68 D CB -0.685 39.941 40.800 -0.291 0.000 0.956 68 D HN 0.118 nan 8.370 nan 0.000 0.448 69 V N 0.923 120.330 119.914 -0.844 0.000 2.250 69 V HA -0.260 3.801 4.120 -0.098 0.000 0.250 69 V C 2.507 178.089 176.094 -0.853 0.000 1.060 69 V CA 2.325 63.964 62.300 -1.102 0.000 1.030 69 V CB -1.099 29.572 31.823 -1.920 0.000 0.643 69 V HN 0.334 nan 8.190 nan 0.000 0.445 70 G N -1.446 106.991 108.800 -0.605 0.000 2.421 70 G HA2 -0.177 3.725 3.960 -0.098 0.000 0.217 70 G HA3 -0.177 3.725 3.960 -0.098 0.000 0.217 70 G C 1.457 176.279 174.900 -0.130 0.000 1.143 70 G CA 0.590 45.579 45.100 -0.186 0.000 0.784 70 G HN 0.567 nan 8.290 nan 0.000 0.541 71 E N 0.027 120.128 120.200 -0.165 0.000 2.204 71 E HA -0.025 4.267 4.350 -0.098 0.000 0.194 71 E C 2.465 178.995 176.600 -0.118 0.000 0.989 71 E CA 0.517 56.847 56.400 -0.117 0.000 0.824 71 E CB -0.044 29.589 29.700 -0.112 0.000 0.756 71 E HN 0.407 nan 8.360 nan 0.000 0.477 72 G N -0.256 108.440 108.800 -0.173 0.000 3.042 72 G HA2 0.147 4.049 3.960 -0.098 0.000 0.212 72 G HA3 0.147 4.049 3.960 -0.098 0.000 0.212 72 G C 0.984 175.817 174.900 -0.112 0.000 1.166 72 G CA 0.142 45.158 45.100 -0.140 0.000 0.767 72 G HN 0.332 nan 8.290 nan 0.000 0.546 73 G N 0.371 109.103 108.800 -0.112 0.000 2.249 73 G HA2 -0.263 3.638 3.960 -0.098 0.000 0.273 73 G HA3 -0.263 3.638 3.960 -0.098 0.000 0.273 73 G C 0.472 175.329 174.900 -0.072 0.000 1.036 73 G CA 0.520 45.586 45.100 -0.056 0.000 0.824 73 G HN 0.542 nan 8.290 nan 0.000 0.504 74 E N -1.542 118.537 120.200 -0.202 0.000 2.499 74 E HA 0.208 4.499 4.350 -0.098 0.000 0.199 74 E C 1.533 178.012 176.600 -0.201 0.000 1.016 74 E CA -0.657 55.631 56.400 -0.186 0.000 0.933 74 E CB 0.081 29.657 29.700 -0.208 0.000 1.050 74 E HN 0.780 nan 8.360 nan 0.000 0.462 75 W N 1.109 122.385 121.300 -0.041 0.000 2.379 75 W HA -0.081 4.520 4.660 -0.097 0.000 0.307 75 W C -0.761 175.778 176.519 0.033 0.000 1.200 75 W CA 0.656 57.998 57.345 -0.006 0.000 1.297 75 W CB -0.977 28.457 29.460 -0.044 0.000 1.140 75 W HN 0.207 nan 8.180 nan 0.000 0.507 76 P HA -0.205 nan 4.420 nan 0.000 0.216 76 P C 1.671 178.988 177.300 0.028 0.000 1.153 76 P CA 1.278 64.429 63.100 0.084 0.000 0.848 76 P CB -0.264 31.430 31.700 -0.010 0.000 0.787 77 L N -1.385 119.841 121.223 0.005 0.000 1.994 77 L HA -0.123 4.158 4.340 -0.098 0.000 0.208 77 L C 2.295 179.213 176.870 0.080 0.000 1.071 77 L CA 1.799 56.631 54.840 -0.014 0.000 0.745 77 L CB -1.449 40.620 42.059 0.016 0.000 0.892 77 L HN -0.143 nan 8.230 nan 0.000 0.431 78 F N -0.783 119.201 119.950 0.057 0.000 2.134 78 F HA -0.205 4.264 4.527 -0.097 0.000 0.299 78 F C 2.106 178.075 175.800 0.282 0.000 1.097 78 F CA 1.611 59.731 58.000 0.200 0.000 1.264 78 F CB -0.123 38.930 39.000 0.089 0.000 1.001 78 F HN 0.030 nan 8.300 nan 0.000 0.479 79 L N -0.131 121.307 121.223 0.359 0.000 2.027 79 L HA -0.222 4.059 4.340 -0.098 0.000 0.206 79 L C 2.159 179.060 176.870 0.052 0.000 1.074 79 L CA 1.575 56.561 54.840 0.244 0.000 0.745 79 L CB -0.841 41.380 42.059 0.269 0.000 0.898 79 L HN 0.093 nan 8.230 nan 0.000 0.433 80 D N -0.328 120.076 120.400 0.006 0.000 2.117 80 D HA -0.153 4.429 4.640 -0.098 0.000 0.197 80 D C 2.282 178.516 176.300 -0.110 0.000 0.987 80 D CA 1.058 55.029 54.000 -0.048 0.000 0.829 80 D CB -0.300 40.452 40.800 -0.080 0.000 0.961 80 D HN 0.110 nan 8.370 nan 0.000 0.460 81 V N 0.072 119.841 119.914 -0.242 0.000 2.343 81 V HA -0.204 3.857 4.120 -0.098 0.000 0.247 81 V C 1.780 177.525 176.094 -0.582 0.000 1.051 81 V CA 1.427 63.419 62.300 -0.515 0.000 1.036 81 V CB -0.408 30.909 31.823 -0.844 0.000 0.654 81 V HN 0.088 nan 8.190 nan 0.000 0.451 82 F N -2.169 117.676 119.950 -0.175 0.000 2.720 82 F HA 0.358 4.828 4.527 -0.096 0.000 0.301 82 F C 1.689 177.481 175.800 -0.014 0.000 1.103 82 F CA 0.189 58.111 58.000 -0.130 0.000 1.291 82 F CB 0.345 39.074 39.000 -0.451 0.000 1.086 82 F HN 0.005 nan 8.300 nan 0.000 0.592 83 I N -1.190 119.422 120.570 0.070 0.000 4.228 83 I HA 0.008 4.119 4.170 -0.098 0.000 0.298 83 I C 2.082 178.112 176.117 -0.145 0.000 1.206 83 I CA 0.518 61.795 61.300 -0.038 0.000 1.322 83 I CB -0.406 37.627 38.000 0.055 0.000 1.411 83 I HN 0.044 nan 8.210 nan 0.000 0.454 84 E N 1.480 121.652 120.200 -0.047 0.000 2.209 84 E HA -0.272 4.020 4.350 -0.098 0.000 0.196 84 E C 2.056 178.639 176.600 -0.028 0.000 0.993 84 E CA 1.682 58.062 56.400 -0.032 0.000 0.819 84 E CB -0.095 29.607 29.700 0.003 0.000 0.745 84 E HN 0.707 nan 8.360 nan 0.000 0.477 85 H N -1.412 117.658 119.070 0.001 0.000 2.387 85 H HA 0.011 4.509 4.556 -0.096 0.000 0.299 85 H C 2.072 177.410 175.328 0.017 0.000 1.099 85 H CA 1.620 57.672 56.048 0.006 0.000 1.315 85 H CB -0.401 29.361 29.762 0.000 0.000 1.380 85 H HN -0.069 nan 8.280 nan 0.000 0.513 86 S N 0.015 115.480 115.700 -0.392 0.000 2.428 86 S HA -0.052 4.360 4.470 -0.098 0.000 0.230 86 S C 2.169 176.721 174.600 -0.081 0.000 1.014 86 S CA 0.826 58.906 58.200 -0.200 0.000 0.957 86 S CB -0.082 62.964 63.200 -0.257 0.000 0.784 86 S HN 0.317 nan 8.310 nan 0.000 0.499 87 V N 1.660 121.529 119.914 -0.075 0.000 2.453 87 V HA -0.063 3.999 4.120 -0.098 0.000 0.247 87 V C 2.579 178.670 176.094 -0.005 0.000 1.048 87 V CA 1.379 63.661 62.300 -0.031 0.000 1.049 87 V CB -0.421 31.386 31.823 -0.026 0.000 0.672 87 V HN 0.418 nan 8.190 nan 0.000 0.457 88 E N 0.629 120.834 120.200 0.009 0.000 2.112 88 E HA -0.221 4.070 4.350 -0.098 0.000 0.190 88 E C 2.204 178.824 176.600 0.034 0.000 0.979 88 E CA 1.208 57.624 56.400 0.027 0.000 0.814 88 E CB 0.037 29.763 29.700 0.043 0.000 0.762 88 E HN 0.714 nan 8.360 nan 0.000 0.460 89 E N 0.021 120.244 120.200 0.039 0.000 2.118 89 E HA -0.155 4.136 4.350 -0.098 0.000 0.195 89 E C 2.127 178.745 176.600 0.029 0.000 0.992 89 E CA 1.236 57.663 56.400 0.043 0.000 0.804 89 E CB 0.188 29.922 29.700 0.056 0.000 0.741 89 E HN 0.081 nan 8.360 nan 0.000 0.458 90 V N 0.936 120.860 119.914 0.017 0.000 2.261 90 V HA -0.267 3.795 4.120 -0.098 0.000 0.246 90 V C 2.395 178.499 176.094 0.018 0.000 1.047 90 V CA 1.692 64.000 62.300 0.014 0.000 1.015 90 V CB -0.490 31.337 31.823 0.006 0.000 0.642 90 V HN 0.348 nan 8.190 nan 0.000 0.446 91 L N 0.684 121.918 121.223 0.018 0.000 2.127 91 L HA -0.108 4.173 4.340 -0.098 0.000 0.211 91 L C 2.430 179.316 176.870 0.028 0.000 1.089 91 L CA 2.157 57.010 54.840 0.021 0.000 0.757 91 L CB -0.902 41.169 42.059 0.019 0.000 0.899 91 L HN 0.252 nan 8.230 nan 0.000 0.434 92 A N -0.186 122.654 122.820 0.033 0.000 1.917 92 A HA -0.290 3.972 4.320 -0.098 0.000 0.219 92 A C 2.364 179.969 177.584 0.035 0.000 1.182 92 A CA 2.110 54.170 52.037 0.039 0.000 0.633 92 A CB -0.560 18.466 19.000 0.044 0.000 0.819 92 A HN 0.533 nan 8.150 nan 0.000 0.448 93 R N 0.409 120.927 120.500 0.030 0.000 2.096 93 R HA -0.128 4.154 4.340 -0.098 0.000 0.240 93 R C 2.237 178.552 176.300 0.025 0.000 1.139 93 R CA 1.811 57.927 56.100 0.026 0.000 0.952 93 R CB -0.598 29.716 30.300 0.022 0.000 0.854 93 R HN 0.670 nan 8.270 nan 0.000 0.436 94 S N 0.371 116.085 115.700 0.024 0.000 2.720 94 S HA 0.078 4.490 4.470 -0.098 0.000 0.222 94 S C 0.459 175.075 174.600 0.026 0.000 0.958 94 S CA 0.011 58.225 58.200 0.022 0.000 0.943 94 S CB -0.047 63.164 63.200 0.019 0.000 0.779 94 S HN 0.135 nan 8.310 nan 0.000 0.526 95 R N 0.069 120.587 120.500 0.031 0.000 2.686 95 R HA 0.482 4.763 4.340 -0.098 0.000 0.286 95 R C -0.177 176.147 176.300 0.039 0.000 0.969 95 R CA -0.610 55.512 56.100 0.036 0.000 0.898 95 R CB 1.529 31.854 30.300 0.042 0.000 1.183 95 R HN 0.118 nan 8.270 nan 0.000 0.456 96 K N 0.177 120.602 120.400 0.041 0.000 2.391 96 K HA 0.164 4.426 4.320 -0.098 0.000 0.197 96 K C 1.091 177.720 176.600 0.048 0.000 1.087 96 K CA 0.048 56.358 56.287 0.039 0.000 1.012 96 K CB 1.049 33.568 32.500 0.032 0.000 0.925 96 K HN 0.678 nan 8.250 nan 0.000 0.547 97 G N 0.860 109.697 108.800 0.061 0.000 2.489 97 G HA2 0.025 3.927 3.960 -0.098 0.000 0.271 97 G HA3 0.025 3.927 3.960 -0.098 0.000 0.271 97 G C -0.291 174.670 174.900 0.102 0.000 1.427 97 G CA -0.469 44.679 45.100 0.081 0.000 1.057 97 G HN -0.014 nan 8.290 nan 0.000 0.532 98 T N 2.207 116.851 114.554 0.150 0.000 2.891 98 T HA 0.084 4.375 4.350 -0.098 0.000 0.296 98 T C 0.903 175.715 174.700 0.188 0.000 1.025 98 T CA 0.021 62.246 62.100 0.208 0.000 1.149 98 T CB 0.063 69.163 68.868 0.387 0.000 1.007 98 T HN 0.163 nan 8.240 nan 0.000 0.528 99 M N 3.276 122.979 119.600 0.172 0.000 2.248 99 M HA 0.135 4.556 4.480 -0.098 0.000 0.343 99 M C 1.131 177.510 176.300 0.130 0.000 1.243 99 M CA 0.004 55.384 55.300 0.134 0.000 1.025 99 M CB -0.802 31.873 32.600 0.125 0.000 1.759 99 M HN 0.753 nan 8.290 nan 0.000 0.452 100 G N 1.408 110.264 108.800 0.094 0.000 2.522 100 G HA2 0.560 4.461 3.960 -0.098 0.000 0.304 100 G HA3 0.560 4.461 3.960 -0.098 0.000 0.304 100 G C -0.662 174.274 174.900 0.061 0.000 1.210 100 G CA -0.355 44.787 45.100 0.070 0.000 0.960 100 G HN 0.715 nan 8.290 nan 0.000 0.497 101 S N -1.646 114.077 115.700 0.039 0.000 2.671 101 S HA 0.531 4.943 4.470 -0.098 0.000 0.277 101 S C -0.074 174.547 174.600 0.035 0.000 1.165 101 S CA -0.685 57.541 58.200 0.043 0.000 0.822 101 S CB 0.877 64.100 63.200 0.039 0.000 1.150 101 S HN 1.067 nan 8.310 nan 0.000 0.479 102 I N 0.817 121.415 120.570 0.045 0.000 2.948 102 I HA 0.251 4.363 4.170 -0.098 0.000 0.290 102 I C 1.355 177.523 176.117 0.085 0.000 1.226 102 I CA 0.151 61.483 61.300 0.053 0.000 1.413 102 I CB 0.448 38.478 38.000 0.050 0.000 1.352 102 I HN 0.953 nan 8.210 nan 0.000 0.597 103 E N 3.956 124.214 120.200 0.096 0.000 2.072 103 E HA 0.097 4.388 4.350 -0.098 0.000 0.191 103 E C 1.088 177.832 176.600 0.240 0.000 0.985 103 E CA 0.986 57.495 56.400 0.182 0.000 0.801 103 E CB -0.165 29.586 29.700 0.085 0.000 0.750 103 E HN 1.111 nan 8.360 nan 0.000 0.452 104 G N 0.134 108.991 108.800 0.096 0.000 2.828 104 G HA2 -0.186 3.715 3.960 -0.098 0.000 0.463 104 G HA3 -0.186 3.715 3.960 -0.098 0.000 0.463 104 G C -2.260 172.531 174.900 -0.182 0.000 1.394 104 G CA -0.198 44.893 45.100 -0.014 0.000 0.862 104 G HN 0.219 nan 8.290 nan 0.000 0.540 105 P HA 0.220 nan 4.420 nan 0.000 0.261 105 P C 0.509 177.265 177.300 -0.905 0.000 1.268 105 P CA 0.759 63.444 63.100 -0.692 0.000 0.833 105 P CB 0.029 31.188 31.700 -0.902 0.000 1.231 106 Y N -2.248 117.715 120.300 -0.563 0.000 2.524 106 Y HA 0.202 4.695 4.550 -0.095 0.000 0.266 106 Y C 0.777 176.353 175.900 -0.541 0.000 1.180 106 Y CA -1.041 56.518 58.100 -0.901 0.000 1.244 106 Y CB -0.223 37.334 38.460 -1.505 0.000 1.125 106 Y HN -0.123 nan 8.280 nan 0.000 0.524 107 Y N 2.048 122.004 120.300 -0.574 0.000 2.359 107 Y HA 0.478 4.969 4.550 -0.099 0.000 0.330 107 Y C -0.606 174.997 175.900 -0.496 0.000 1.143 107 Y CA -1.320 56.153 58.100 -1.044 0.000 1.318 107 Y CB 0.284 38.212 38.460 -0.887 0.000 1.234 107 Y HN 0.006 nan 8.280 nan 0.000 0.522 108 I N 5.428 125.320 120.570 -1.130 0.000 2.569 108 I HA 0.232 4.343 4.170 -0.098 0.000 0.290 108 I C -0.450 175.114 176.117 -0.922 0.000 1.088 108 I CA -0.850 59.972 61.300 -0.796 0.000 1.047 108 I CB 2.064 39.902 38.000 -0.270 0.000 1.237 108 I HN 0.598 nan 8.210 nan 0.000 0.421 109 E N 4.560 124.321 120.200 -0.732 0.000 2.392 109 E HA 0.183 4.475 4.350 -0.098 0.000 0.256 109 E C -0.179 176.346 176.600 -0.125 0.000 1.145 109 E CA -0.073 56.097 56.400 -0.383 0.000 0.929 109 E CB 0.384 29.959 29.700 -0.209 0.000 0.998 109 E HN 0.567 nan 8.360 nan 0.000 0.442 110 N N 0.676 119.295 118.700 -0.134 0.000 2.735 110 N HA -0.177 4.504 4.740 -0.098 0.000 0.248 110 N C -0.880 174.303 175.510 -0.546 0.000 1.083 110 N CA 0.979 53.908 53.050 -0.201 0.000 0.703 110 N CB -2.071 36.352 38.487 -0.107 0.000 1.005 110 N HN 0.442 nan 8.380 nan 0.000 0.550 111 S N -0.728 114.599 115.700 -0.621 0.000 2.560 111 S HA 0.378 4.790 4.470 -0.098 0.000 0.284 111 S C -2.256 171.882 174.600 -0.770 0.000 1.327 111 S CA -1.006 56.531 58.200 -1.105 0.000 1.055 111 S CB 0.956 63.940 63.200 -0.360 0.000 0.868 111 S HN 0.006 nan 8.310 nan 0.000 0.506 112 P HA 0.123 nan 4.420 nan 0.000 0.265 112 P C -0.150 176.993 177.300 -0.263 0.000 1.193 112 P CA 0.030 62.832 63.100 -0.496 0.000 0.765 112 P CB 0.258 31.695 31.700 -0.439 0.000 0.823 113 E N 1.785 121.881 120.200 -0.175 0.000 2.404 113 E HA 0.305 4.597 4.350 -0.098 0.000 0.261 113 E C -0.251 176.316 176.600 -0.055 0.000 1.074 113 E CA 0.019 56.364 56.400 -0.092 0.000 0.917 113 E CB 0.264 29.924 29.700 -0.066 0.000 0.965 113 E HN 0.336 nan 8.360 nan 0.000 0.433 114 L N 2.454 123.667 121.223 -0.017 0.000 2.469 114 L HA 0.494 4.776 4.340 -0.098 0.000 0.256 114 L C -2.434 174.456 176.870 0.034 0.000 1.006 114 L CA -2.348 52.499 54.840 0.011 0.000 0.832 114 L CB 2.056 44.130 42.059 0.025 0.000 1.421 114 L HN 0.428 nan 8.230 nan 0.000 0.410 115 P HA 0.213 nan 4.420 nan 0.000 0.276 115 P C 0.171 177.526 177.300 0.092 0.000 1.261 115 P CA -0.396 62.739 63.100 0.060 0.000 0.800 115 P CB 0.967 32.698 31.700 0.052 0.000 1.066 116 S N -0.492 115.272 115.700 0.106 0.000 2.381 116 S HA -0.204 4.208 4.470 -0.098 0.000 0.230 116 S C 0.982 175.683 174.600 0.168 0.000 1.052 116 S CA 1.532 59.824 58.200 0.154 0.000 1.068 116 S CB -0.547 62.730 63.200 0.127 0.000 0.918 116 S HN 0.524 nan 8.310 nan 0.000 0.448 117 K N 1.354 121.827 120.400 0.121 0.000 2.263 117 K HA 0.420 4.681 4.320 -0.098 0.000 0.272 117 K C -0.751 175.909 176.600 0.101 0.000 1.033 117 K CA -0.461 55.895 56.287 0.116 0.000 0.884 117 K CB 0.576 33.129 32.500 0.088 0.000 1.107 117 K HN 0.574 nan 8.250 nan 0.000 0.460 118 C N -0.135 119.232 119.300 0.111 0.000 3.320 118 C HA 0.626 5.027 4.460 -0.098 0.000 0.335 118 C C -0.775 174.272 174.990 0.094 0.000 1.430 118 C CA -0.888 58.185 59.018 0.092 0.000 1.271 118 C CB 1.445 29.237 27.740 0.087 0.000 1.609 118 C HN 0.638 nan 8.230 nan 0.000 0.457 119 T N 2.059 116.659 114.554 0.078 0.000 2.812 119 T HA 0.505 4.797 4.350 -0.098 0.000 0.282 119 T C -0.101 174.643 174.700 0.073 0.000 0.990 119 T CA -0.261 61.885 62.100 0.076 0.000 0.960 119 T CB 0.866 69.771 68.868 0.061 0.000 0.948 119 T HN 0.662 nan 8.240 nan 0.000 0.438 120 L N 4.602 125.875 121.223 0.083 0.000 2.543 120 L HA 0.131 4.412 4.340 -0.098 0.000 0.285 120 L C -1.835 175.072 176.870 0.063 0.000 1.236 120 L CA -1.295 53.590 54.840 0.074 0.000 0.871 120 L CB 0.102 42.209 42.059 0.081 0.000 1.121 120 L HN 0.363 nan 8.230 nan 0.000 0.501 121 P HA 0.083 nan 4.420 nan 0.000 0.267 121 P C -0.670 176.666 177.300 0.060 0.000 1.209 121 P CA 0.305 63.446 63.100 0.068 0.000 0.763 121 P CB 0.577 32.335 31.700 0.097 0.000 0.816 122 M N 0.644 120.277 119.600 0.054 0.000 2.569 122 M HA 0.593 5.015 4.480 -0.098 0.000 0.279 122 M C -0.576 175.752 176.300 0.048 0.000 1.253 122 M CA -1.235 54.093 55.300 0.048 0.000 0.867 122 M CB 2.443 35.070 32.600 0.045 0.000 1.727 122 M HN -0.072 nan 8.290 nan 0.000 0.467 123 R N 0.419 120.948 120.500 0.049 0.000 2.738 123 R HA 0.389 4.671 4.340 -0.098 0.000 0.275 123 R C 1.629 177.955 176.300 0.043 0.000 1.121 123 R CA 0.875 57.005 56.100 0.050 0.000 1.207 123 R CB 0.254 30.591 30.300 0.063 0.000 1.141 123 R HN 0.943 nan 8.270 nan 0.000 0.571 124 E N 1.215 121.439 120.200 0.040 0.000 2.153 124 E HA -0.207 4.085 4.350 -0.098 0.000 0.194 124 E C 1.640 178.259 176.600 0.032 0.000 0.988 124 E CA 1.771 58.191 56.400 0.033 0.000 0.811 124 E CB -0.497 29.220 29.700 0.030 0.000 0.746 124 E HN 0.681 nan 8.360 nan 0.000 0.466 125 E N 1.218 121.441 120.200 0.038 0.000 2.058 125 E HA -0.134 4.158 4.350 -0.098 0.000 0.194 125 E C 1.983 178.602 176.600 0.031 0.000 0.997 125 E CA 1.434 57.855 56.400 0.036 0.000 0.801 125 E CB -0.060 29.669 29.700 0.048 0.000 0.746 125 E HN 0.599 nan 8.360 nan 0.000 0.450 126 D N 0.714 121.136 120.400 0.037 0.000 2.178 126 D HA -0.154 4.428 4.640 -0.098 0.000 0.201 126 D C 1.401 177.716 176.300 0.025 0.000 0.980 126 D CA 0.804 54.825 54.000 0.033 0.000 0.842 126 D CB -0.242 40.584 40.800 0.042 0.000 0.948 126 D HN 0.371 nan 8.370 nan 0.000 0.472 127 E N 0.430 120.646 120.200 0.026 0.000 2.331 127 E HA -0.146 4.146 4.350 -0.098 0.000 0.199 127 E C 2.041 178.649 176.600 0.013 0.000 1.008 127 E CA 1.165 57.578 56.400 0.021 0.000 0.843 127 E CB -0.156 29.558 29.700 0.024 0.000 0.761 127 E HN 0.373 nan 8.360 nan 0.000 0.507 128 K N 0.650 121.057 120.400 0.011 0.000 2.393 128 K HA 0.129 4.390 4.320 -0.098 0.000 0.193 128 K C 0.735 177.333 176.600 -0.003 0.000 1.026 128 K CA 0.384 56.674 56.287 0.005 0.000 1.064 128 K CB -0.067 32.437 32.500 0.007 0.000 0.833 128 K HN -0.059 nan 8.250 nan 0.000 0.521 129 I N 1.739 122.305 120.570 -0.006 0.000 2.499 129 I HA 0.139 4.251 4.170 -0.098 0.000 0.296 129 I C 0.434 176.533 176.117 -0.030 0.000 0.992 129 I CA -0.413 60.874 61.300 -0.021 0.000 1.297 129 I CB 1.978 39.964 38.000 -0.023 0.000 1.410 129 I HN 0.095 nan 8.210 nan 0.000 0.507 130 T N 6.623 121.150 114.554 -0.045 0.000 2.866 130 T HA 0.091 4.383 4.350 -0.098 0.000 0.293 130 T C -2.335 172.326 174.700 -0.065 0.000 1.005 130 T CA -0.588 61.481 62.100 -0.052 0.000 1.162 130 T CB -0.375 68.454 68.868 -0.064 0.000 0.968 130 T HN 0.293 nan 8.240 nan 0.000 0.530 131 P HA 0.372 nan 4.420 nan 0.000 0.275 131 P C -0.874 176.358 177.300 -0.113 0.000 1.228 131 P CA -0.812 62.246 63.100 -0.070 0.000 0.786 131 P CB 0.523 32.185 31.700 -0.063 0.000 0.927 132 L N 3.992 125.163 121.223 -0.087 0.000 2.325 132 L HA 0.421 4.702 4.340 -0.098 0.000 0.281 132 L C -1.217 175.631 176.870 -0.037 0.000 1.004 132 L CA -0.492 54.301 54.840 -0.077 0.000 0.823 132 L CB 1.559 43.590 42.059 -0.046 0.000 1.236 132 L HN 0.027 nan 8.230 nan 0.000 0.415 133 V N 6.353 126.188 119.914 -0.131 0.000 2.318 133 V HA 0.332 4.393 4.120 -0.098 0.000 0.271 133 V C -0.515 175.657 176.094 0.129 0.000 1.030 133 V CA -0.294 61.959 62.300 -0.078 0.000 0.844 133 V CB 0.806 32.389 31.823 -0.400 0.000 1.015 133 V HN 0.644 nan 8.190 nan 0.000 0.460 134 F N 4.500 124.506 119.950 0.095 0.000 2.388 134 F HA 0.667 5.133 4.527 -0.102 0.000 0.358 134 F C 0.413 176.377 175.800 0.272 0.000 1.122 134 F CA 0.234 58.342 58.000 0.179 0.000 1.056 134 F CB 1.255 40.362 39.000 0.178 0.000 1.155 134 F HN 0.448 nan 8.300 nan 0.000 0.461 135 S N 3.215 118.740 115.700 -0.291 0.000 2.568 135 S HA 0.983 5.394 4.470 -0.098 0.000 0.293 135 S C -0.211 174.090 174.600 -0.498 0.000 1.089 135 S CA -0.327 57.731 58.200 -0.236 0.000 0.945 135 S CB 1.795 64.924 63.200 -0.119 0.000 1.077 135 S HN 1.160 nan 8.310 nan 0.000 0.485 136 G N 0.677 109.030 108.800 -0.745 0.000 2.344 136 G HA2 0.433 4.335 3.960 -0.098 0.000 0.282 136 G HA3 0.433 4.335 3.960 -0.098 0.000 0.282 136 G C -2.346 171.952 174.900 -1.004 0.000 1.281 136 G CA -0.567 44.115 45.100 -0.697 0.000 0.877 136 G HN 0.606 nan 8.290 nan 0.000 0.494 137 Q N -0.669 118.870 119.800 -0.436 0.000 2.315 137 Q HA 0.562 4.844 4.340 -0.098 0.000 0.273 137 Q C -1.239 174.875 176.000 0.191 0.000 1.053 137 Q CA -0.699 55.007 55.803 -0.162 0.000 0.817 137 Q CB 2.943 31.608 28.738 -0.121 0.000 1.326 137 Q HN 0.521 nan 8.270 nan 0.000 0.423 138 V N 2.938 123.047 119.914 0.325 0.000 2.461 138 V HA 0.470 4.531 4.120 -0.098 0.000 0.275 138 V C 0.378 176.579 176.094 0.178 0.000 1.047 138 V CA 0.004 62.506 62.300 0.336 0.000 0.955 138 V CB 0.891 32.913 31.823 0.331 0.000 0.988 138 V HN 0.920 nan 8.190 nan 0.000 0.471 139 T N 0.736 115.380 114.554 0.150 0.000 2.838 139 T HA 0.641 4.933 4.350 -0.098 0.000 0.292 139 T C -0.661 174.091 174.700 0.086 0.000 1.113 139 T CA -0.821 61.333 62.100 0.089 0.000 1.008 139 T CB 2.162 71.058 68.868 0.047 0.000 1.259 139 T HN 0.634 nan 8.240 nan 0.000 0.520 140 D N 0.562 120.997 120.400 0.059 0.000 2.507 140 D HA 0.358 4.939 4.640 -0.098 0.000 0.280 140 D C 1.209 177.534 176.300 0.042 0.000 1.219 140 D CA -0.873 53.159 54.000 0.052 0.000 1.085 140 D CB 0.072 40.897 40.800 0.041 0.000 1.134 140 D HN 0.242 nan 8.370 nan 0.000 0.583 141 L N -0.388 120.857 121.223 0.035 0.000 2.201 141 L HA -0.018 4.264 4.340 -0.098 0.000 0.212 141 L C 1.307 178.187 176.870 0.017 0.000 1.105 141 L CA 1.594 56.451 54.840 0.028 0.000 0.775 141 L CB -0.833 41.242 42.059 0.027 0.000 0.913 141 L HN 0.417 nan 8.230 nan 0.000 0.440 142 D N -1.200 119.209 120.400 0.016 0.000 2.350 142 D HA 0.185 4.766 4.640 -0.098 0.000 0.213 142 D C 1.619 177.922 176.300 0.005 0.000 1.031 142 D CA 0.978 54.984 54.000 0.009 0.000 0.861 142 D CB 0.610 41.415 40.800 0.009 0.000 0.926 142 D HN 0.311 nan 8.370 nan 0.000 0.520 143 G N 1.028 109.832 108.800 0.008 0.000 2.148 143 G HA2 -0.242 3.659 3.960 -0.098 0.000 0.203 143 G HA3 -0.242 3.659 3.960 -0.098 0.000 0.203 143 G C -0.139 174.764 174.900 0.004 0.000 0.993 143 G CA -0.516 44.585 45.100 0.001 0.000 0.661 143 G HN 0.277 nan 8.290 nan 0.000 0.518 144 N N 0.880 119.587 118.700 0.012 0.000 2.497 144 N HA 0.492 5.174 4.740 -0.098 0.000 0.268 144 N C 0.890 176.414 175.510 0.024 0.000 1.171 144 N CA 0.705 53.764 53.050 0.015 0.000 0.948 144 N CB 1.056 39.553 38.487 0.016 0.000 1.069 144 N HN 0.494 nan 8.380 nan 0.000 0.460 145 G N 1.258 110.071 108.800 0.021 0.000 2.491 145 G HA2 0.340 4.242 3.960 -0.098 0.000 0.242 145 G HA3 0.340 4.242 3.960 -0.098 0.000 0.242 145 G C -0.478 174.448 174.900 0.043 0.000 1.266 145 G CA -0.463 44.656 45.100 0.032 0.000 0.844 145 G HN 0.452 nan 8.290 nan 0.000 0.571 146 L N 1.674 122.934 121.223 0.062 0.000 2.319 146 L HA 0.532 4.813 4.340 -0.098 0.000 0.281 146 L C 0.727 177.637 176.870 0.067 0.000 1.005 146 L CA -0.865 54.013 54.840 0.063 0.000 0.828 146 L CB 1.667 43.770 42.059 0.074 0.000 1.227 146 L HN 0.626 nan 8.230 nan 0.000 0.415 147 A N 2.084 124.936 122.820 0.052 0.000 2.371 147 A HA 0.552 4.814 4.320 -0.098 0.000 0.257 147 A C 1.161 178.775 177.584 0.051 0.000 1.089 147 A CA 0.489 52.556 52.037 0.050 0.000 0.794 147 A CB 0.340 19.363 19.000 0.038 0.000 1.029 147 A HN 1.127 nan 8.150 nan 0.000 0.488 148 G N 0.001 108.833 108.800 0.053 0.000 2.221 148 G HA2 0.179 4.080 3.960 -0.098 0.000 0.265 148 G HA3 0.179 4.080 3.960 -0.098 0.000 0.265 148 G C 0.442 175.375 174.900 0.054 0.000 1.041 148 G CA 0.547 45.676 45.100 0.048 0.000 0.807 148 G HN 2.063 nan 8.290 nan 0.000 0.502 149 A N -0.505 122.360 122.820 0.075 0.000 2.340 149 A HA 0.753 5.014 4.320 -0.098 0.000 0.268 149 A C 0.459 178.087 177.584 0.072 0.000 1.100 149 A CA 0.057 52.143 52.037 0.082 0.000 0.803 149 A CB 0.709 19.784 19.000 0.124 0.000 1.043 149 A HN 0.423 nan 8.150 nan 0.000 0.488 150 K N 0.875 121.299 120.400 0.039 0.000 2.270 150 K HA 0.570 4.831 4.320 -0.098 0.000 0.255 150 K C -1.524 175.058 176.600 -0.030 0.000 0.936 150 K CA -0.573 55.724 56.287 0.017 0.000 0.809 150 K CB 2.331 34.839 32.500 0.013 0.000 1.131 150 K HN 0.370 nan 8.250 nan 0.000 0.427 151 V N 3.086 122.972 119.914 -0.046 0.000 2.304 151 V HA 0.184 4.245 4.120 -0.098 0.000 0.278 151 V C -0.525 175.549 176.094 -0.032 0.000 1.018 151 V CA -0.765 61.462 62.300 -0.122 0.000 0.814 151 V CB 1.008 32.688 31.823 -0.239 0.000 1.021 151 V HN 0.728 nan 8.190 nan 0.000 0.440 152 E N 3.841 124.055 120.200 0.024 0.000 2.152 152 E HA 0.435 4.726 4.350 -0.098 0.000 0.285 152 E C -0.840 175.910 176.600 0.250 0.000 1.043 152 E CA -0.485 56.015 56.400 0.166 0.000 0.839 152 E CB 1.671 31.526 29.700 0.259 0.000 1.069 152 E HN 0.456 nan 8.360 nan 0.000 0.399 153 L N 5.849 127.224 121.223 0.253 0.000 2.333 153 L HA 0.588 4.869 4.340 -0.098 0.000 0.280 153 L C -1.724 175.406 176.870 0.434 0.000 1.004 153 L CA -0.478 54.498 54.840 0.227 0.000 0.820 153 L CB 0.493 42.601 42.059 0.081 0.000 1.247 153 L HN 0.561 nan 8.230 nan 0.000 0.416 154 W N 5.639 127.056 121.300 0.196 0.000 3.022 154 W HA 0.792 5.397 4.660 -0.092 0.000 0.335 154 W C -1.279 175.450 176.519 0.349 0.000 1.133 154 W CA -0.536 56.939 57.345 0.217 0.000 1.219 154 W CB 0.701 30.322 29.460 0.269 0.000 1.409 154 W HN 0.875 nan 8.180 nan 0.000 0.507 155 H N 1.064 120.290 119.070 0.261 0.000 2.918 155 H HA 0.779 5.281 4.556 -0.090 0.000 0.303 155 H C -1.475 173.621 175.328 -0.386 0.000 1.380 155 H CA -0.971 55.076 56.048 -0.003 0.000 1.134 155 H CB 0.931 30.628 29.762 -0.108 0.000 1.842 155 H HN 0.885 nan 8.280 nan 0.000 0.533 156 A N 0.878 123.427 122.820 -0.452 0.000 2.282 156 A HA 0.380 4.642 4.320 -0.098 0.000 0.319 156 A C -0.242 177.270 177.584 -0.121 0.000 1.121 156 A CA -0.092 51.591 52.037 -0.590 0.000 0.836 156 A CB 0.455 19.074 19.000 -0.634 0.000 1.146 156 A HN 0.759 nan 8.150 nan 0.000 0.494 157 D N -0.047 120.282 120.400 -0.120 0.000 2.414 157 D HA 0.032 4.614 4.640 -0.098 0.000 0.259 157 D C 0.565 176.829 176.300 -0.060 0.000 1.269 157 D CA -0.316 53.667 54.000 -0.029 0.000 1.028 157 D CB 0.156 40.964 40.800 0.013 0.000 1.093 157 D HN 0.418 nan 8.370 nan 0.000 0.545 158 N N -1.199 117.477 118.700 -0.039 0.000 2.520 158 N HA -0.092 4.590 4.740 -0.098 0.000 0.185 158 N C 0.100 175.554 175.510 -0.094 0.000 1.068 158 N CA 0.607 53.625 53.050 -0.055 0.000 0.911 158 N CB 0.017 38.483 38.487 -0.034 0.000 0.961 158 N HN 0.293 nan 8.380 nan 0.000 0.446 159 D N -0.988 119.312 120.400 -0.166 0.000 2.349 159 D HA 0.157 4.738 4.640 -0.098 0.000 0.214 159 D C 0.770 176.602 176.300 -0.781 0.000 1.063 159 D CA 0.381 54.166 54.000 -0.360 0.000 0.847 159 D CB 0.011 40.664 40.800 -0.245 0.000 0.933 159 D HN 0.271 nan 8.370 nan 0.000 0.513 160 G N 1.249 109.780 108.800 -0.448 0.000 2.221 160 G HA2 -0.297 3.604 3.960 -0.098 0.000 0.265 160 G HA3 -0.297 3.604 3.960 -0.098 0.000 0.265 160 G C -0.221 174.506 174.900 -0.288 0.000 1.041 160 G CA 0.113 45.023 45.100 -0.316 0.000 0.807 160 G HN 0.392 nan 8.290 nan 0.000 0.502 161 Y N -1.699 118.628 120.300 0.046 0.000 2.446 161 Y HA 0.670 5.169 4.550 -0.085 0.000 0.338 161 Y C 0.334 176.182 175.900 -0.087 0.000 1.055 161 Y CA -1.606 56.537 58.100 0.072 0.000 1.101 161 Y CB 1.305 39.848 38.460 0.138 0.000 1.221 161 Y HN 0.102 nan 8.280 nan 0.000 0.460 162 Y N 0.657 121.033 120.300 0.127 0.000 2.361 162 Y HA 0.271 4.767 4.550 -0.091 0.000 0.332 162 Y C 0.483 176.456 175.900 0.122 0.000 1.101 162 Y CA -1.004 57.137 58.100 0.067 0.000 1.137 162 Y CB 1.557 39.965 38.460 -0.086 0.000 1.207 162 Y HN 0.598 nan 8.280 nan 0.000 0.463 163 S N 1.890 117.714 115.700 0.207 0.000 2.568 163 S HA 0.059 4.470 4.470 -0.098 0.000 0.282 163 S C 0.176 174.793 174.600 0.028 0.000 1.338 163 S CA -0.269 57.958 58.200 0.045 0.000 1.045 163 S CB 0.736 63.923 63.200 -0.022 0.000 0.873 163 S HN 0.883 nan 8.310 nan 0.000 0.516 164 Q N -0.615 119.066 119.800 -0.198 0.000 2.374 164 Q HA -0.206 4.076 4.340 -0.098 0.000 0.218 164 Q C -0.546 175.069 176.000 -0.642 0.000 0.691 164 Q CA 1.701 57.242 55.803 -0.437 0.000 1.340 164 Q CB -1.784 26.600 28.738 -0.589 0.000 1.498 164 Q HN 0.880 nan 8.270 nan 0.000 0.739 165 F N -0.924 119.001 119.950 -0.042 0.000 2.837 165 F HA 0.552 5.021 4.527 -0.097 0.000 0.328 165 F C 0.215 176.008 175.800 -0.011 0.000 1.173 165 F CA 0.189 58.204 58.000 0.025 0.000 1.160 165 F CB 1.688 40.772 39.000 0.138 0.000 1.115 165 F HN 0.076 nan 8.300 nan 0.000 0.512 166 A N 0.553 123.370 122.820 -0.004 0.000 2.509 166 A HA 0.523 4.785 4.320 -0.098 0.000 0.282 166 A C -2.043 175.405 177.584 -0.228 0.000 1.054 166 A CA -0.942 51.016 52.037 -0.132 0.000 0.820 166 A CB 0.903 19.772 19.000 -0.218 0.000 1.333 166 A HN -0.052 nan 8.150 nan 0.000 0.409 167 P HA -0.263 nan 4.420 nan 0.000 0.216 167 P C 1.120 178.356 177.300 -0.106 0.000 1.154 167 P CA 2.048 65.085 63.100 -0.105 0.000 0.865 167 P CB -0.287 31.390 31.700 -0.038 0.000 0.789 168 H N -1.477 117.563 119.070 -0.050 0.000 2.559 168 H HA 0.137 4.634 4.556 -0.100 0.000 0.273 168 H C 0.662 175.983 175.328 -0.012 0.000 1.000 168 H CA 0.036 56.067 56.048 -0.028 0.000 1.195 168 H CB -0.653 29.097 29.762 -0.020 0.000 1.368 168 H HN 0.155 nan 8.280 nan 0.000 0.592 169 L N 2.321 123.298 121.223 -0.411 0.000 2.325 169 L HA 0.354 4.636 4.340 -0.098 0.000 0.279 169 L C -2.083 174.704 176.870 -0.139 0.000 1.054 169 L CA -2.251 52.443 54.840 -0.244 0.000 0.804 169 L CB 1.418 43.298 42.059 -0.297 0.000 1.200 169 L HN -0.003 nan 8.230 nan 0.000 0.436 170 P HA -0.025 nan 4.420 nan 0.000 0.265 170 P C 0.220 177.452 177.300 -0.114 0.000 1.193 170 P CA -0.158 62.908 63.100 -0.056 0.000 0.765 170 P CB 0.445 32.150 31.700 0.008 0.000 0.823 171 E N 1.509 121.584 120.200 -0.208 0.000 2.338 171 E HA -0.154 4.137 4.350 -0.098 0.000 0.197 171 E C 0.053 176.266 176.600 -0.645 0.000 1.007 171 E CA 0.902 57.017 56.400 -0.475 0.000 0.849 171 E CB -0.275 29.054 29.700 -0.618 0.000 0.774 171 E HN 0.540 nan 8.360 nan 0.000 0.506 172 W N 1.599 122.884 121.300 -0.025 0.000 2.771 172 W HA 0.319 4.919 4.660 -0.100 0.000 0.412 172 W C 0.062 176.579 176.519 -0.004 0.000 0.965 172 W CA -1.002 56.336 57.345 -0.012 0.000 2.045 172 W CB 0.232 29.683 29.460 -0.015 0.000 1.176 172 W HN -0.100 nan 8.180 nan 0.000 0.634 173 N N 2.394 121.165 118.700 0.119 0.000 2.411 173 N HA -0.029 4.652 4.740 -0.098 0.000 0.265 173 N C 0.714 176.253 175.510 0.049 0.000 1.266 173 N CA 0.724 53.815 53.050 0.068 0.000 0.889 173 N CB 0.371 38.870 38.487 0.020 0.000 1.069 173 N HN 0.268 nan 8.380 nan 0.000 0.476 174 L N 1.061 122.286 121.223 0.004 0.000 3.717 174 L HA -0.295 3.987 4.340 -0.098 0.000 0.414 174 L C -0.400 176.456 176.870 -0.023 0.000 1.228 174 L CA 0.742 55.495 54.840 -0.144 0.000 0.918 174 L CB -1.509 40.275 42.059 -0.458 0.000 1.865 174 L HN 0.632 nan 8.230 nan 0.000 0.922 175 R N -0.322 120.268 120.500 0.149 0.000 2.621 175 R HA 0.811 5.093 4.340 -0.098 0.000 0.284 175 R C 0.184 176.592 176.300 0.179 0.000 0.998 175 R CA -0.085 56.178 56.100 0.272 0.000 0.895 175 R CB 2.186 32.763 30.300 0.463 0.000 1.195 175 R HN 0.135 nan 8.270 nan 0.000 0.450 176 G N 0.118 108.998 108.800 0.134 0.000 2.646 176 G HA2 0.383 4.284 3.960 -0.098 0.000 0.291 176 G HA3 0.383 4.284 3.960 -0.098 0.000 0.291 176 G C -1.272 173.641 174.900 0.021 0.000 1.445 176 G CA -0.461 44.657 45.100 0.029 0.000 0.814 176 G HN 0.310 nan 8.290 nan 0.000 0.495 177 T N 1.671 116.203 114.554 -0.037 0.000 3.053 177 T HA 0.381 4.673 4.350 -0.098 0.000 0.363 177 T C 0.068 174.767 174.700 -0.000 0.000 1.239 177 T CA -0.112 61.978 62.100 -0.018 0.000 1.071 177 T CB 0.215 69.049 68.868 -0.055 0.000 1.089 177 T HN 0.351 nan 8.240 nan 0.000 0.527 178 I N 3.692 124.275 120.570 0.022 0.000 2.452 178 I HA 0.136 4.247 4.170 -0.098 0.000 0.287 178 I C 0.411 176.560 176.117 0.054 0.000 1.079 178 I CA -0.227 61.101 61.300 0.046 0.000 1.387 178 I CB 0.357 38.395 38.000 0.063 0.000 1.404 178 I HN 0.430 nan 8.210 nan 0.000 0.522 179 I N 6.906 127.516 120.570 0.066 0.000 2.278 179 I HA 0.241 4.353 4.170 -0.098 0.000 0.296 179 I C 0.825 177.008 176.117 0.112 0.000 1.121 179 I CA -0.247 61.095 61.300 0.070 0.000 1.267 179 I CB -0.201 37.827 38.000 0.047 0.000 1.447 179 I HN 0.607 nan 8.210 nan 0.000 0.509 180 A N 5.864 128.772 122.820 0.146 0.000 2.488 180 A HA 0.208 4.469 4.320 -0.098 0.000 0.249 180 A C 0.551 178.214 177.584 0.132 0.000 1.083 180 A CA -0.462 51.697 52.037 0.204 0.000 0.768 180 A CB -0.019 19.153 19.000 0.285 0.000 1.017 180 A HN 0.767 nan 8.150 nan 0.000 0.496 181 D N 2.026 122.494 120.400 0.113 0.000 2.349 181 D HA 0.316 4.898 4.640 -0.098 0.000 0.239 181 D C 1.327 177.663 176.300 0.060 0.000 1.315 181 D CA 0.404 54.447 54.000 0.073 0.000 0.937 181 D CB 0.159 40.992 40.800 0.056 0.000 1.133 181 D HN 0.644 nan 8.370 nan 0.000 0.489 182 E N -1.040 119.186 120.200 0.044 0.000 2.339 182 E HA -0.115 4.176 4.350 -0.098 0.000 0.201 182 E C 1.805 178.425 176.600 0.034 0.000 1.015 182 E CA 2.320 58.741 56.400 0.036 0.000 0.841 182 E CB -1.335 28.381 29.700 0.027 0.000 0.754 182 E HN 0.752 nan 8.360 nan 0.000 0.508 183 E N -1.600 118.620 120.200 0.034 0.000 2.526 183 E HA 0.460 4.751 4.350 -0.098 0.000 0.208 183 E C 1.696 178.316 176.600 0.034 0.000 0.997 183 E CA 0.864 57.279 56.400 0.025 0.000 0.961 183 E CB -0.305 29.400 29.700 0.009 0.000 1.030 183 E HN 1.540 nan 8.360 nan 0.000 0.483 184 G N 0.958 109.796 108.800 0.064 0.000 2.141 184 G HA2 -0.233 3.668 3.960 -0.098 0.000 0.242 184 G HA3 -0.233 3.668 3.960 -0.098 0.000 0.242 184 G C 0.478 175.441 174.900 0.104 0.000 0.982 184 G CA 0.176 45.340 45.100 0.107 0.000 0.662 184 G HN 0.488 nan 8.290 nan 0.000 0.527 185 R N -0.394 120.126 120.500 0.034 0.000 2.540 185 R HA 0.676 4.957 4.340 -0.098 0.000 0.287 185 R C -0.300 176.008 176.300 0.013 0.000 0.980 185 R CA -0.487 55.543 56.100 -0.116 0.000 0.966 185 R CB 1.073 31.305 30.300 -0.114 0.000 1.106 185 R HN 0.582 nan 8.270 nan 0.000 0.480 186 Y N -2.048 118.307 120.300 0.091 0.000 2.534 186 Y HA 0.434 4.925 4.550 -0.100 0.000 0.345 186 Y C -0.731 175.230 175.900 0.101 0.000 1.031 186 Y CA -1.198 56.972 58.100 0.116 0.000 1.022 186 Y CB 1.867 40.437 38.460 0.183 0.000 1.292 186 Y HN 0.550 nan 8.280 nan 0.000 0.459 187 E N 3.823 124.179 120.200 0.259 0.000 2.437 187 E HA 0.452 4.744 4.350 -0.098 0.000 0.238 187 E C -1.765 174.984 176.600 0.248 0.000 0.969 187 E CA -0.449 56.079 56.400 0.213 0.000 0.759 187 E CB 0.757 30.531 29.700 0.124 0.000 1.283 187 E HN 0.799 nan 8.360 nan 0.000 0.416 188 I N 3.183 123.955 120.570 0.337 0.000 2.330 188 I HA 0.225 4.337 4.170 -0.098 0.000 0.289 188 I C 0.002 176.257 176.117 0.231 0.000 1.001 188 I CA -0.481 60.991 61.300 0.286 0.000 1.193 188 I CB 1.855 40.052 38.000 0.327 0.000 1.345 188 I HN 0.242 nan 8.210 nan 0.000 0.461 189 T N 4.478 119.122 114.554 0.151 0.000 2.744 189 T HA 0.430 4.722 4.350 -0.098 0.000 0.291 189 T C 0.064 174.825 174.700 0.101 0.000 0.957 189 T CA -0.275 61.883 62.100 0.097 0.000 1.002 189 T CB 1.420 70.324 68.868 0.061 0.000 0.919 189 T HN 0.717 nan 8.240 nan 0.000 0.468 190 T N 1.930 116.541 114.554 0.096 0.000 2.590 190 T HA 0.757 5.048 4.350 -0.098 0.000 0.282 190 T C -0.894 173.850 174.700 0.073 0.000 0.989 190 T CA -0.818 61.356 62.100 0.124 0.000 1.091 190 T CB 0.599 69.608 68.868 0.235 0.000 1.460 190 T HN 0.590 nan 8.240 nan 0.000 0.499 191 I N -0.094 120.538 120.570 0.103 0.000 2.947 191 I HA 0.693 4.805 4.170 -0.098 0.000 0.314 191 I C -0.168 175.889 176.117 -0.099 0.000 1.028 191 I CA -1.176 60.131 61.300 0.013 0.000 1.077 191 I CB 1.420 39.437 38.000 0.029 0.000 1.274 191 I HN 0.617 nan 8.210 nan 0.000 0.485 192 Q N 2.784 122.472 119.800 -0.187 0.000 2.295 192 Q HA 0.438 4.719 4.340 -0.098 0.000 0.259 192 Q C -2.419 173.389 176.000 -0.320 0.000 0.976 192 Q CA -1.704 53.878 55.803 -0.368 0.000 0.923 192 Q CB 0.902 29.348 28.738 -0.488 0.000 1.185 192 Q HN 0.430 nan 8.270 nan 0.000 0.410 193 P HA 0.055 nan 4.420 nan 0.000 0.269 193 P C -1.370 175.858 177.300 -0.121 0.000 1.215 193 P CA -0.061 62.914 63.100 -0.208 0.000 0.780 193 P CB 0.796 32.349 31.700 -0.245 0.000 0.898 194 A N 3.804 126.592 122.820 -0.053 0.000 2.302 194 A HA 0.581 4.842 4.320 -0.098 0.000 0.285 194 A C -2.275 175.391 177.584 0.137 0.000 1.105 194 A CA -1.698 50.351 52.037 0.020 0.000 0.816 194 A CB -0.843 18.164 19.000 0.011 0.000 1.067 194 A HN 0.391 nan 8.150 nan 0.000 0.489 195 P HA 0.050 nan 4.420 nan 0.000 0.267 195 P C -1.081 176.564 177.300 0.576 0.000 1.201 195 P CA 0.579 63.965 63.100 0.477 0.000 0.775 195 P CB 0.129 32.162 31.700 0.554 0.000 0.854 196 Y N 1.915 122.476 120.300 0.435 0.000 2.330 196 Y HA 0.304 4.792 4.550 -0.102 0.000 0.336 196 Y C 0.285 176.168 175.900 -0.029 0.000 1.036 196 Y CA -0.294 57.948 58.100 0.238 0.000 1.125 196 Y CB 1.216 39.867 38.460 0.318 0.000 1.194 196 Y HN 0.275 nan 8.280 nan 0.000 0.469 197 Q N 7.490 126.564 119.800 -1.209 0.000 2.322 197 Q HA 0.424 4.705 4.340 -0.098 0.000 0.265 197 Q C -0.901 174.428 176.000 -1.118 0.000 0.985 197 Q CA -1.020 53.896 55.803 -1.479 0.000 0.849 197 Q CB 1.018 28.497 28.738 -2.099 0.000 1.274 197 Q HN 0.834 nan 8.270 nan 0.000 0.449 198 I N 1.744 121.986 120.570 -0.546 0.000 2.452 198 I HA 0.377 4.488 4.170 -0.098 0.000 0.287 198 I C -2.177 173.849 176.117 -0.152 0.000 1.079 198 I CA -2.232 58.984 61.300 -0.139 0.000 1.387 198 I CB 0.248 38.287 38.000 0.065 0.000 1.404 198 I HN 0.441 nan 8.210 nan 0.000 0.522 199 P HA -0.098 nan 4.420 nan 0.000 0.255 199 P C 0.970 178.260 177.300 -0.016 0.000 1.141 199 P CA 0.641 63.724 63.100 -0.030 0.000 0.767 199 P CB 0.405 32.133 31.700 0.047 0.000 0.726 200 T N -1.046 113.481 114.554 -0.045 0.000 2.995 200 T HA -0.126 4.165 4.350 -0.098 0.000 0.269 200 T C 1.294 176.011 174.700 0.028 0.000 1.091 200 T CA 0.994 63.087 62.100 -0.012 0.000 1.128 200 T CB -0.289 68.562 68.868 -0.029 0.000 0.891 200 T HN 0.211 nan 8.240 nan 0.000 0.492 201 D N 1.671 122.084 120.400 0.022 0.000 2.289 201 D HA 0.202 4.783 4.640 -0.098 0.000 0.207 201 D C 1.311 177.631 176.300 0.035 0.000 0.966 201 D CA 0.371 54.388 54.000 0.028 0.000 0.868 201 D CB -0.359 40.451 40.800 0.016 0.000 0.943 201 D HN 0.536 nan 8.370 nan 0.000 0.514 202 G N -0.050 108.773 108.800 0.038 0.000 2.535 202 G HA2 0.256 4.157 3.960 -0.098 0.000 0.282 202 G HA3 0.256 4.157 3.960 -0.098 0.000 0.282 202 G C -1.685 173.258 174.900 0.071 0.000 1.350 202 G CA -0.713 44.402 45.100 0.025 0.000 1.039 202 G HN -0.039 nan 8.290 nan 0.000 0.509 203 P HA 0.003 nan 4.420 nan 0.000 0.219 203 P C 1.898 179.443 177.300 0.408 0.000 1.150 203 P CA 1.312 64.469 63.100 0.095 0.000 0.814 203 P CB 0.097 31.522 31.700 -0.458 0.000 0.787 204 T N -0.743 113.979 114.554 0.280 0.000 2.701 204 T HA -0.087 4.205 4.350 -0.098 0.000 0.263 204 T C 2.094 177.098 174.700 0.507 0.000 1.040 204 T CA 1.862 64.280 62.100 0.531 0.000 1.147 204 T CB -1.349 67.778 68.868 0.431 0.000 0.865 204 T HN 0.166 nan 8.240 nan 0.000 0.426 205 G N 0.604 109.580 108.800 0.293 0.000 2.432 205 G HA2 -0.193 3.709 3.960 -0.098 0.000 0.219 205 G HA3 -0.193 3.709 3.960 -0.098 0.000 0.219 205 G C 1.520 176.540 174.900 0.200 0.000 1.135 205 G CA 0.394 45.614 45.100 0.199 0.000 0.767 205 G HN 0.447 nan 8.290 nan 0.000 0.550 206 Q N -0.909 119.042 119.800 0.251 0.000 2.079 206 Q HA -0.081 4.200 4.340 -0.098 0.000 0.200 206 Q C 2.175 178.306 176.000 0.218 0.000 0.974 206 Q CA 0.992 56.928 55.803 0.223 0.000 0.840 206 Q CB -0.223 28.677 28.738 0.272 0.000 0.898 206 Q HN 0.560 nan 8.270 nan 0.000 0.430 207 F N 0.681 120.732 119.950 0.169 0.000 2.269 207 F HA -0.151 4.317 4.527 -0.098 0.000 0.301 207 F C 1.612 177.408 175.800 -0.007 0.000 1.082 207 F CA 1.071 59.061 58.000 -0.017 0.000 1.360 207 F CB 0.052 39.108 39.000 0.094 0.000 1.041 207 F HN -0.037 nan 8.300 nan 0.000 0.512 208 I N -0.341 120.233 120.570 0.006 0.000 2.385 208 I HA -0.112 3.999 4.170 -0.098 0.000 0.244 208 I C 2.299 178.368 176.117 -0.080 0.000 1.089 208 I CA 1.007 62.254 61.300 -0.090 0.000 1.410 208 I CB -0.516 37.543 38.000 0.097 0.000 1.117 208 I HN 0.005 nan 8.210 nan 0.000 0.429 209 E N 1.978 122.176 120.200 -0.004 0.000 2.097 209 E HA -0.240 4.051 4.350 -0.098 0.000 0.196 209 E C 2.032 178.612 176.600 -0.033 0.000 1.000 209 E CA 1.877 58.279 56.400 0.003 0.000 0.804 209 E CB -0.165 29.555 29.700 0.032 0.000 0.740 209 E HN 0.419 nan 8.360 nan 0.000 0.454 210 A N 0.336 123.118 122.820 -0.064 0.000 2.121 210 A HA -0.153 4.109 4.320 -0.098 0.000 0.218 210 A C 1.828 179.330 177.584 -0.138 0.000 1.154 210 A CA 1.438 53.423 52.037 -0.088 0.000 0.679 210 A CB -0.487 18.458 19.000 -0.092 0.000 0.795 210 A HN 0.538 nan 8.150 nan 0.000 0.458 211 Q N -1.967 117.717 119.800 -0.193 0.000 2.194 211 Q HA 0.164 4.445 4.340 -0.098 0.000 0.214 211 Q C -0.279 175.656 176.000 -0.108 0.000 0.838 211 Q CA -0.017 55.671 55.803 -0.192 0.000 0.972 211 Q CB 0.044 28.589 28.738 -0.321 0.000 1.131 211 Q HN 0.343 nan 8.270 nan 0.000 0.498 212 N N 0.381 119.045 118.700 -0.061 0.000 2.741 212 N HA -0.140 4.541 4.740 -0.098 0.000 0.250 212 N C 0.209 175.734 175.510 0.025 0.000 1.115 212 N CA 1.178 54.227 53.050 -0.002 0.000 0.724 212 N CB -1.511 36.981 38.487 0.009 0.000 1.090 212 N HN 0.616 nan 8.380 nan 0.000 0.558 213 G N -0.441 108.350 108.800 -0.015 0.000 2.553 213 G HA2 0.368 4.269 3.960 -0.098 0.000 0.278 213 G HA3 0.368 4.269 3.960 -0.098 0.000 0.278 213 G C -0.062 174.890 174.900 0.086 0.000 1.349 213 G CA -0.156 44.946 45.100 0.004 0.000 1.037 213 G HN 0.552 nan 8.290 nan 0.000 0.508 214 H N -1.534 117.578 119.070 0.071 0.000 2.600 214 H HA 0.461 4.960 4.556 -0.095 0.000 0.357 214 H C -2.559 172.752 175.328 -0.028 0.000 1.106 214 H CA -2.204 53.881 56.048 0.061 0.000 1.193 214 H CB 2.497 32.329 29.762 0.117 0.000 1.594 214 H HN 0.259 nan 8.280 nan 0.000 0.526 215 P HA 0.148 nan 4.420 nan 0.000 0.236 215 P C -1.172 175.869 177.300 -0.431 0.000 1.709 215 P CA -0.060 62.901 63.100 -0.232 0.000 0.942 215 P CB -0.661 30.875 31.700 -0.272 0.000 1.615 216 W N 0.656 121.786 121.300 -0.282 0.000 2.736 216 W HA 0.464 5.075 4.660 -0.082 0.000 0.335 216 W C 0.491 176.863 176.519 -0.245 0.000 1.059 216 W CA -0.695 56.346 57.345 -0.506 0.000 1.226 216 W CB 1.974 30.447 29.460 -1.647 0.000 1.416 216 W HN -0.276 nan 8.180 nan 0.000 0.505 217 R N 3.007 123.660 120.500 0.255 0.000 2.664 217 R HA 0.457 4.738 4.340 -0.098 0.000 0.286 217 R C -2.350 174.268 176.300 0.531 0.000 0.967 217 R CA -1.861 54.459 56.100 0.368 0.000 0.933 217 R CB 1.443 32.013 30.300 0.451 0.000 1.146 217 R HN 0.097 nan 8.270 nan 0.000 0.468 218 P HA -0.013 nan 4.420 nan 0.000 0.270 218 P C -0.582 177.100 177.300 0.636 0.000 1.223 218 P CA -0.162 63.278 63.100 0.567 0.000 0.785 218 P CB 0.478 32.414 31.700 0.394 0.000 0.923 219 A N 2.681 125.809 122.820 0.513 0.000 2.540 219 A HA 0.253 4.514 4.320 -0.098 0.000 0.239 219 A C 0.578 178.432 177.584 0.451 0.000 1.061 219 A CA 0.369 52.651 52.037 0.408 0.000 0.758 219 A CB -0.696 18.496 19.000 0.319 0.000 0.991 219 A HN 0.838 nan 8.150 nan 0.000 0.502 220 H N 0.552 119.713 119.070 0.151 0.000 3.038 220 H HA 0.536 5.034 4.556 -0.096 0.000 0.362 220 H C -1.908 173.232 175.328 -0.313 0.000 1.167 220 H CA -1.048 54.852 56.048 -0.247 0.000 1.197 220 H CB 0.437 29.930 29.762 -0.448 0.000 1.840 220 H HN 0.473 nan 8.280 nan 0.000 0.540 221 L N 2.816 123.789 121.223 -0.416 0.000 2.325 221 L HA 0.327 4.609 4.340 -0.098 0.000 0.279 221 L C 0.301 176.841 176.870 -0.551 0.000 1.054 221 L CA -0.747 53.858 54.840 -0.392 0.000 0.804 221 L CB 1.008 42.809 42.059 -0.431 0.000 1.200 221 L HN 0.520 nan 8.230 nan 0.000 0.436 222 H N 4.104 122.845 119.070 -0.548 0.000 2.467 222 H HA 0.561 5.059 4.556 -0.097 0.000 0.326 222 H C -0.954 173.851 175.328 -0.873 0.000 1.094 222 H CA -0.483 54.955 56.048 -1.017 0.000 1.253 222 H CB 1.936 30.289 29.762 -2.349 0.000 1.439 222 H HN 0.291 nan 8.280 nan 0.000 0.479 223 L N 4.807 125.716 121.223 -0.524 0.000 2.439 223 L HA 0.374 4.656 4.340 -0.098 0.000 0.270 223 L C -0.261 176.513 176.870 -0.159 0.000 0.972 223 L CA -0.147 54.520 54.840 -0.289 0.000 0.836 223 L CB 2.077 43.942 42.059 -0.322 0.000 1.255 223 L HN 0.464 nan 8.230 nan 0.000 0.404 224 I N 3.558 124.148 120.570 0.034 0.000 2.321 224 I HA 0.469 4.580 4.170 -0.098 0.000 0.291 224 I C -0.647 175.383 176.117 -0.145 0.000 0.998 224 I CA -0.769 60.509 61.300 -0.035 0.000 1.227 224 I CB 1.687 39.687 38.000 -0.001 0.000 1.368 224 I HN 0.227 nan 8.210 nan 0.000 0.466 225 V N 5.835 125.609 119.914 -0.233 0.000 2.409 225 V HA 0.474 4.535 4.120 -0.098 0.000 0.291 225 V C -0.106 175.923 176.094 -0.109 0.000 1.020 225 V CA -0.335 61.803 62.300 -0.269 0.000 0.848 225 V CB 1.761 33.236 31.823 -0.580 0.000 0.990 225 V HN 0.873 nan 8.190 nan 0.000 0.430 226 S N 3.306 118.974 115.700 -0.053 0.000 2.634 226 S HA 1.001 5.412 4.470 -0.098 0.000 0.296 226 S C -0.487 174.124 174.600 0.019 0.000 1.104 226 S CA -0.579 57.617 58.200 -0.008 0.000 0.920 226 S CB 2.469 65.669 63.200 -0.001 0.000 1.111 226 S HN 1.329 nan 8.310 nan 0.000 0.493 227 A N 0.721 123.559 122.820 0.029 0.000 2.594 227 A HA 0.844 5.105 4.320 -0.098 0.000 0.295 227 A C -3.339 174.264 177.584 0.032 0.000 1.071 227 A CA -1.831 50.230 52.037 0.040 0.000 0.685 227 A CB 0.691 19.724 19.000 0.054 0.000 1.285 227 A HN 0.572 nan 8.150 nan 0.000 0.405 228 P HA 0.355 nan 4.420 nan 0.000 0.265 228 P C 0.878 178.193 177.300 0.025 0.000 1.222 228 P CA 1.929 65.045 63.100 0.025 0.000 0.767 228 P CB 0.525 32.239 31.700 0.025 0.000 0.801 229 G N 1.689 110.502 108.800 0.022 0.000 2.141 229 G HA2 -0.184 3.717 3.960 -0.098 0.000 0.242 229 G HA3 -0.184 3.717 3.960 -0.098 0.000 0.242 229 G C 0.005 174.920 174.900 0.024 0.000 0.982 229 G CA -0.312 44.801 45.100 0.021 0.000 0.662 229 G HN 0.475 nan 8.290 nan 0.000 0.527 230 K N 0.407 120.822 120.400 0.026 0.000 2.259 230 K HA 0.446 4.707 4.320 -0.098 0.000 0.249 230 K C -0.081 176.534 176.600 0.025 0.000 0.942 230 K CA -0.860 55.444 56.287 0.030 0.000 0.816 230 K CB 1.956 34.479 32.500 0.039 0.000 1.155 230 K HN 0.403 nan 8.250 nan 0.000 0.428 231 E N 1.706 121.922 120.200 0.026 0.000 2.217 231 E HA 0.093 4.384 4.350 -0.098 0.000 0.279 231 E C -0.619 175.993 176.600 0.021 0.000 1.068 231 E CA -0.048 56.365 56.400 0.022 0.000 0.882 231 E CB 0.576 30.290 29.700 0.024 0.000 1.039 231 E HN 0.369 nan 8.360 nan 0.000 0.418 232 S N 2.405 118.112 115.700 0.011 0.000 2.572 232 S HA 0.062 4.473 4.470 -0.098 0.000 0.267 232 S C -0.372 174.227 174.600 -0.003 0.000 1.361 232 S CA -0.508 57.690 58.200 -0.003 0.000 1.009 232 S CB 1.345 64.536 63.200 -0.015 0.000 0.888 232 S HN 0.493 nan 8.310 nan 0.000 0.553 233 V N 2.045 121.944 119.914 -0.024 0.000 2.577 233 V HA 0.480 4.541 4.120 -0.098 0.000 0.303 233 V C -0.601 175.462 176.094 -0.052 0.000 1.042 233 V CA -0.373 61.919 62.300 -0.013 0.000 0.872 233 V CB 1.981 33.827 31.823 0.038 0.000 0.998 233 V HN 0.909 nan 8.190 nan 0.000 0.423 234 T N 5.233 119.771 114.554 -0.027 0.000 2.767 234 T HA 0.628 4.919 4.350 -0.098 0.000 0.284 234 T C -0.264 174.424 174.700 -0.019 0.000 0.973 234 T CA -0.048 62.036 62.100 -0.026 0.000 0.996 234 T CB 1.191 70.053 68.868 -0.010 0.000 0.927 234 T HN 0.904 nan 8.240 nan 0.000 0.456 235 T N 2.793 117.308 114.554 -0.064 0.000 2.792 235 T HA 0.514 4.806 4.350 -0.098 0.000 0.303 235 T C -1.852 172.719 174.700 -0.215 0.000 1.310 235 T CA -0.682 61.375 62.100 -0.071 0.000 1.007 235 T CB 1.728 70.608 68.868 0.021 0.000 1.335 235 T HN 0.576 nan 8.240 nan 0.000 0.504 236 Q N 1.258 120.889 119.800 -0.280 0.000 2.423 236 Q HA 0.695 4.976 4.340 -0.098 0.000 0.278 236 Q C -1.325 174.251 176.000 -0.707 0.000 1.097 236 Q CA -0.881 54.571 55.803 -0.584 0.000 0.809 236 Q CB 2.891 31.185 28.738 -0.740 0.000 1.391 236 Q HN 0.500 nan 8.270 nan 0.000 0.428 237 L N 2.318 123.005 121.223 -0.894 0.000 2.356 237 L HA 0.557 4.838 4.340 -0.098 0.000 0.277 237 L C -1.248 174.965 176.870 -1.095 0.000 0.996 237 L CA -0.644 53.688 54.840 -0.847 0.000 0.822 237 L CB 0.922 42.567 42.059 -0.690 0.000 1.256 237 L HN 0.637 nan 8.230 nan 0.000 0.413 238 Y N 1.752 121.723 120.300 -0.548 0.000 2.699 238 Y HA 0.620 5.106 4.550 -0.106 0.000 0.326 238 Y C -0.621 174.795 175.900 -0.807 0.000 1.141 238 Y CA -0.823 56.932 58.100 -0.575 0.000 1.246 238 Y CB 1.216 39.557 38.460 -0.198 0.000 1.426 238 Y HN 0.188 nan 8.280 nan 0.000 0.559 239 F N -0.164 119.887 119.950 0.168 0.000 2.539 239 F HA 0.394 4.900 4.527 -0.035 0.000 0.318 239 F C 0.900 176.740 175.800 0.066 0.000 1.135 239 F CA -1.162 56.887 58.000 0.081 0.000 0.915 239 F CB 2.059 41.084 39.000 0.040 0.000 1.176 239 F HN 0.417 nan 8.300 nan 0.000 0.440 240 K N 2.182 122.707 120.400 0.209 0.000 2.015 240 K HA -0.188 4.073 4.320 -0.098 0.000 0.216 240 K C 2.081 178.732 176.600 0.085 0.000 1.052 240 K CA 2.145 58.502 56.287 0.117 0.000 0.937 240 K CB -0.555 32.001 32.500 0.094 0.000 0.719 240 K HN 0.949 nan 8.250 nan 0.000 0.446 241 G N 0.464 109.312 108.800 0.080 0.000 2.440 241 G HA2 -0.170 3.732 3.960 -0.098 0.000 0.218 241 G HA3 -0.170 3.732 3.960 -0.098 0.000 0.218 241 G C 0.721 175.629 174.900 0.012 0.000 1.154 241 G CA 0.763 45.879 45.100 0.027 0.000 0.767 241 G HN 0.562 nan 8.290 nan 0.000 0.552 242 G N 0.272 109.114 108.800 0.070 0.000 2.382 242 G HA2 0.140 4.041 3.960 -0.098 0.000 0.239 242 G HA3 0.140 4.041 3.960 -0.098 0.000 0.239 242 G C 0.021 174.901 174.900 -0.033 0.000 0.948 242 G CA 0.162 45.301 45.100 0.065 0.000 0.908 242 G HN 0.418 nan 8.290 nan 0.000 0.415 243 E N 0.497 120.613 120.200 -0.141 0.000 2.369 243 E HA 0.328 4.620 4.350 -0.098 0.000 0.255 243 E C 0.224 176.684 176.600 -0.233 0.000 1.172 243 E CA -0.217 55.944 56.400 -0.398 0.000 0.932 243 E CB 0.173 29.407 29.700 -0.777 0.000 1.040 243 E HN 0.609 nan 8.360 nan 0.000 0.454 244 W N -0.003 121.257 121.300 -0.068 0.000 4.310 244 W HA -0.282 4.320 4.660 -0.097 0.000 0.320 244 W C 0.995 177.530 176.519 0.027 0.000 1.168 244 W CA -0.057 57.290 57.345 0.002 0.000 0.757 244 W CB -1.668 27.860 29.460 0.113 0.000 2.221 244 W HN 0.443 nan 8.180 nan 0.000 1.517 245 I N 0.970 121.603 120.570 0.105 0.000 2.394 245 I HA -0.190 3.922 4.170 -0.098 0.000 0.251 245 I C 1.794 177.906 176.117 -0.008 0.000 1.136 245 I CA 1.908 63.230 61.300 0.036 0.000 1.425 245 I CB -0.208 37.798 38.000 0.011 0.000 1.079 245 I HN -0.014 nan 8.210 nan 0.000 0.425 246 D N -0.892 119.521 120.400 0.022 0.000 2.402 246 D HA 0.191 4.773 4.640 -0.098 0.000 0.216 246 D C 0.507 176.849 176.300 0.070 0.000 1.128 246 D CA 0.548 54.556 54.000 0.013 0.000 0.833 246 D CB 0.256 41.054 40.800 -0.003 0.000 0.971 246 D HN 0.391 nan 8.370 nan 0.000 0.503 247 S N 0.245 116.040 115.700 0.157 0.000 2.569 247 S HA 0.089 4.500 4.470 -0.098 0.000 0.215 247 S C -0.542 174.257 174.600 0.331 0.000 1.096 247 S CA -0.848 57.515 58.200 0.271 0.000 1.183 247 S CB 0.567 64.019 63.200 0.421 0.000 1.324 247 S HN -0.159 nan 8.310 nan 0.000 0.421 248 D N 1.410 121.899 120.400 0.150 0.000 2.401 248 D HA 0.096 4.677 4.640 -0.098 0.000 0.254 248 D C 1.158 177.461 176.300 0.005 0.000 1.192 248 D CA 0.029 54.084 54.000 0.093 0.000 0.885 248 D CB 1.488 42.263 40.800 -0.042 0.000 1.147 248 D HN 0.113 nan 8.370 nan 0.000 0.478 249 V N 4.089 123.987 119.914 -0.026 0.000 2.720 249 V HA -0.144 3.918 4.120 -0.098 0.000 0.256 249 V C 1.760 177.715 176.094 -0.233 0.000 1.082 249 V CA 2.272 64.482 62.300 -0.149 0.000 1.101 249 V CB -0.393 31.306 31.823 -0.207 0.000 0.693 249 V HN 0.715 nan 8.190 nan 0.000 0.479 250 A N -1.375 121.329 122.820 -0.194 0.000 2.275 250 A HA 0.226 4.487 4.320 -0.098 0.000 0.212 250 A C 1.309 178.777 177.584 -0.193 0.000 1.201 250 A CA 0.798 52.707 52.037 -0.214 0.000 0.843 250 A CB -0.176 18.739 19.000 -0.142 0.000 0.873 250 A HN 0.847 nan 8.150 nan 0.000 0.492 251 S N -1.914 113.648 115.700 -0.229 0.000 3.581 251 S HA -0.239 4.173 4.470 -0.098 0.000 0.354 251 S C 0.889 175.351 174.600 -0.230 0.000 1.059 251 S CA 0.739 58.744 58.200 -0.325 0.000 1.060 251 S CB -1.800 60.954 63.200 -0.743 0.000 0.908 251 S HN 1.501 nan 8.310 nan 0.000 0.475 252 A N 0.060 122.801 122.820 -0.130 0.000 2.430 252 A HA 0.425 4.686 4.320 -0.098 0.000 0.243 252 A C 0.913 178.466 177.584 -0.051 0.000 1.254 252 A CA 0.526 52.541 52.037 -0.037 0.000 0.914 252 A CB 0.095 19.098 19.000 0.005 0.000 0.998 252 A HN 0.728 nan 8.150 nan 0.000 0.515 253 T N -0.657 113.756 114.554 -0.236 0.000 2.856 253 T HA 0.614 4.906 4.350 -0.098 0.000 0.292 253 T C -0.495 174.082 174.700 -0.205 0.000 0.980 253 T CA -0.397 61.411 62.100 -0.486 0.000 1.091 253 T CB 1.432 69.942 68.868 -0.597 0.000 0.936 253 T HN 0.250 nan 8.240 nan 0.000 0.503 254 K N 3.131 123.466 120.400 -0.109 0.000 2.422 254 K HA 0.412 4.673 4.320 -0.098 0.000 0.251 254 K C -2.237 174.363 176.600 0.001 0.000 0.933 254 K CA -2.429 53.847 56.287 -0.019 0.000 0.798 254 K CB 2.325 34.853 32.500 0.047 0.000 1.238 254 K HN 0.166 nan 8.250 nan 0.000 0.428 255 P HA -0.111 nan 4.420 nan 0.000 0.222 255 P C 0.111 177.446 177.300 0.059 0.000 1.147 255 P CA 1.004 64.115 63.100 0.019 0.000 0.790 255 P CB 0.337 32.044 31.700 0.013 0.000 0.780 256 E N -0.740 119.506 120.200 0.076 0.000 2.409 256 E HA -0.042 4.249 4.350 -0.098 0.000 0.198 256 E C 1.059 177.764 176.600 0.176 0.000 1.024 256 E CA 0.717 57.186 56.400 0.114 0.000 0.861 256 E CB -0.639 29.125 29.700 0.108 0.000 0.788 256 E HN 0.303 nan 8.360 nan 0.000 0.521 257 L N 0.320 121.628 121.223 0.142 0.000 2.910 257 L HA 0.326 4.607 4.340 -0.098 0.000 0.252 257 L C -0.105 176.811 176.870 0.077 0.000 1.195 257 L CA -0.277 54.622 54.840 0.099 0.000 1.003 257 L CB 0.344 42.480 42.059 0.127 0.000 1.328 257 L HN -0.013 nan 8.230 nan 0.000 0.540 258 I N 1.453 122.079 120.570 0.094 0.000 2.304 258 I HA 0.214 4.325 4.170 -0.098 0.000 0.291 258 I C -0.195 175.950 176.117 0.048 0.000 1.018 258 I CA -0.373 60.962 61.300 0.059 0.000 1.260 258 I CB 1.137 39.176 38.000 0.064 0.000 1.390 258 I HN 0.031 nan 8.210 nan 0.000 0.475 259 L N 5.792 127.001 121.223 -0.024 0.000 2.350 259 L HA 0.303 4.584 4.340 -0.098 0.000 0.275 259 L C -0.005 176.947 176.870 0.136 0.000 1.099 259 L CA -0.175 54.703 54.840 0.063 0.000 0.808 259 L CB 0.597 42.672 42.059 0.026 0.000 1.149 259 L HN 0.520 nan 8.230 nan 0.000 0.442 260 D N 3.423 123.909 120.400 0.143 0.000 2.483 260 D HA 0.319 4.900 4.640 -0.098 0.000 0.281 260 D C -2.425 173.960 176.300 0.142 0.000 1.174 260 D CA -1.713 52.367 54.000 0.133 0.000 0.938 260 D CB 0.806 41.661 40.800 0.091 0.000 1.002 260 D HN 0.135 nan 8.370 nan 0.000 0.501 261 P HA 0.192 nan 4.420 nan 0.000 0.271 261 P C -0.511 176.864 177.300 0.124 0.000 1.216 261 P CA -0.333 62.867 63.100 0.167 0.000 0.776 261 P CB 0.716 32.524 31.700 0.180 0.000 0.881 262 K N 1.058 121.540 120.400 0.136 0.000 2.207 262 K HA 0.497 4.759 4.320 -0.098 0.000 0.255 262 K C -0.117 176.581 176.600 0.164 0.000 0.941 262 K CA -0.496 55.860 56.287 0.115 0.000 0.825 262 K CB 1.699 34.250 32.500 0.085 0.000 1.119 262 K HN 0.279 nan 8.250 nan 0.000 0.430 263 T N 0.424 115.052 114.554 0.124 0.000 2.829 263 T HA 0.555 4.846 4.350 -0.098 0.000 0.282 263 T C 0.234 175.024 174.700 0.150 0.000 0.990 263 T CA -0.494 61.696 62.100 0.151 0.000 1.028 263 T CB 0.728 69.644 68.868 0.081 0.000 0.951 263 T HN 0.597 nan 8.240 nan 0.000 0.460 264 G N 2.512 111.462 108.800 0.250 0.000 2.547 264 G HA2 0.313 4.214 3.960 -0.098 0.000 0.291 264 G HA3 0.313 4.214 3.960 -0.098 0.000 0.291 264 G C 0.285 175.246 174.900 0.102 0.000 1.211 264 G CA -0.607 44.587 45.100 0.155 0.000 0.950 264 G HN 0.751 nan 8.290 nan 0.000 0.504 265 D N -0.431 120.001 120.400 0.053 0.000 2.347 265 D HA -0.028 4.553 4.640 -0.098 0.000 0.213 265 D C 1.636 177.967 176.300 0.051 0.000 0.985 265 D CA 0.720 54.742 54.000 0.037 0.000 0.879 265 D CB 0.187 40.994 40.800 0.012 0.000 0.919 265 D HN 0.524 nan 8.370 nan 0.000 0.526 266 D N -0.189 120.262 120.400 0.085 0.000 2.363 266 D HA 0.026 4.608 4.640 -0.098 0.000 0.220 266 D C 1.640 177.988 176.300 0.080 0.000 0.994 266 D CA 0.787 54.840 54.000 0.088 0.000 0.890 266 D CB -0.461 40.414 40.800 0.125 0.000 0.906 266 D HN 0.164 nan 8.370 nan 0.000 0.530 267 G N 0.062 108.915 108.800 0.088 0.000 2.148 267 G HA2 -0.330 3.571 3.960 -0.098 0.000 0.254 267 G HA3 -0.330 3.571 3.960 -0.098 0.000 0.254 267 G C 0.081 175.014 174.900 0.056 0.000 0.981 267 G CA 0.273 45.411 45.100 0.063 0.000 0.670 267 G HN 0.479 nan 8.290 nan 0.000 0.528 268 K N 0.339 120.794 120.400 0.092 0.000 2.118 268 K HA 0.361 4.623 4.320 -0.098 0.000 0.264 268 K C 0.214 176.791 176.600 -0.039 0.000 1.000 268 K CA -0.675 55.594 56.287 -0.031 0.000 0.929 268 K CB 0.625 33.032 32.500 -0.154 0.000 1.021 268 K HN 0.186 nan 8.250 nan 0.000 0.463 269 N N 1.951 120.563 118.700 -0.147 0.000 2.434 269 N HA 0.165 4.846 4.740 -0.098 0.000 0.272 269 N C -1.284 174.120 175.510 -0.178 0.000 1.040 269 N CA -0.129 52.883 53.050 -0.064 0.000 0.956 269 N CB 0.728 39.185 38.487 -0.049 0.000 1.108 269 N HN 0.338 nan 8.380 nan 0.000 0.481 270 Y N 0.809 121.145 120.300 0.060 0.000 2.341 270 Y HA 0.474 4.967 4.550 -0.096 0.000 0.338 270 Y C 0.081 176.025 175.900 0.073 0.000 0.965 270 Y CA -0.672 57.466 58.100 0.063 0.000 1.108 270 Y CB 1.803 40.283 38.460 0.034 0.000 1.180 270 Y HN 0.110 nan 8.280 nan 0.000 0.458 271 V N 2.743 122.780 119.914 0.205 0.000 2.971 271 V HA 0.636 4.698 4.120 -0.098 0.000 0.309 271 V C -1.030 175.066 176.094 0.002 0.000 1.130 271 V CA -0.406 61.984 62.300 0.149 0.000 0.964 271 V CB 2.630 34.595 31.823 0.237 0.000 1.029 271 V HN 0.801 nan 8.190 nan 0.000 0.427 272 T N 5.415 119.944 114.554 -0.040 0.000 2.807 272 T HA 0.655 4.947 4.350 -0.098 0.000 0.279 272 T C -1.685 172.941 174.700 -0.124 0.000 0.993 272 T CA -0.244 61.752 62.100 -0.173 0.000 0.970 272 T CB 1.254 70.046 68.868 -0.128 0.000 0.950 272 T HN 0.628 nan 8.240 nan 0.000 0.441 273 Y N 2.259 122.302 120.300 -0.428 0.000 2.399 273 Y HA 0.382 4.875 4.550 -0.096 0.000 0.327 273 Y C -0.914 174.767 175.900 -0.365 0.000 1.111 273 Y CA -0.839 57.072 58.100 -0.316 0.000 1.047 273 Y CB 1.485 39.854 38.460 -0.152 0.000 1.259 273 Y HN 0.704 nan 8.280 nan 0.000 0.434 274 N N 4.753 123.100 118.700 -0.588 0.000 2.456 274 N HA 0.511 5.193 4.740 -0.098 0.000 0.296 274 N C -1.730 173.515 175.510 -0.442 0.000 1.102 274 N CA -0.658 52.174 53.050 -0.364 0.000 0.924 274 N CB 1.407 39.745 38.487 -0.250 0.000 1.186 274 N HN 0.297 nan 8.380 nan 0.000 0.492 275 F N 0.846 120.921 119.950 0.207 0.000 2.415 275 F HA 0.347 4.815 4.527 -0.100 0.000 0.348 275 F C -0.006 175.861 175.800 0.112 0.000 1.119 275 F CA -0.987 57.136 58.000 0.205 0.000 1.069 275 F CB 1.209 40.358 39.000 0.248 0.000 1.124 275 F HN 0.070 nan 8.300 nan 0.000 0.472 276 V N 5.678 125.741 119.914 0.249 0.000 2.294 276 V HA 0.271 4.332 4.120 -0.098 0.000 0.272 276 V C 0.063 176.250 176.094 0.156 0.000 1.027 276 V CA -0.630 61.759 62.300 0.148 0.000 0.823 276 V CB 0.681 32.550 31.823 0.077 0.000 1.030 276 V HN 0.570 nan 8.190 nan 0.000 0.457 277 L N 3.625 124.929 121.223 0.135 0.000 2.350 277 L HA 0.459 4.740 4.340 -0.098 0.000 0.275 277 L C 0.195 177.108 176.870 0.072 0.000 1.099 277 L CA -0.375 54.526 54.840 0.102 0.000 0.808 277 L CB 1.220 43.333 42.059 0.090 0.000 1.149 277 L HN 0.534 nan 8.230 nan 0.000 0.442 278 D N 3.450 123.887 120.400 0.061 0.000 2.344 278 D HA 0.236 4.818 4.640 -0.098 0.000 0.244 278 D C -2.245 174.079 176.300 0.039 0.000 1.134 278 D CA -0.665 53.363 54.000 0.046 0.000 0.930 278 D CB 0.769 41.594 40.800 0.042 0.000 1.175 278 D HN 0.290 nan 8.370 nan 0.000 0.437 279 P HA 0.201 nan 4.420 nan 0.000 0.278 279 P C -1.139 176.175 177.300 0.024 0.000 1.238 279 P CA -0.487 62.630 63.100 0.028 0.000 0.794 279 P CB 1.079 32.794 31.700 0.024 0.000 0.955 280 A N 0.000 122.833 122.820 0.022 0.000 2.254 280 A HA 0.000 4.261 4.320 -0.098 0.000 0.244 280 A CA 0.000 52.048 52.037 0.019 0.000 0.836 280 A CB 0.000 19.010 19.000 0.017 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486