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 2w1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 E N 1.150 121.367 120.200 0.027 0.000 2.110 2 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 2 E C 0.738 177.325 176.600 -0.022 0.000 0.988 2 E CA 1.489 57.892 56.400 0.005 0.000 0.804 2 E CB 0.009 29.708 29.700 -0.001 0.000 0.745 2 E HN 0.522 nan 8.360 nan 0.000 0.458 3 N N 0.112 118.796 118.700 -0.027 0.000 2.551 3 N HA 0.006 4.746 4.740 -0.001 0.000 0.199 3 N C -0.864 174.262 175.510 -0.640 0.000 1.277 3 N CA 0.546 53.434 53.050 -0.271 0.000 0.870 3 N CB 0.030 38.331 38.487 -0.311 0.000 1.028 3 N HN 0.064 nan 8.380 nan 0.000 0.452 4 F N -0.081 119.810 119.950 -0.098 0.000 2.591 4 F HA 0.254 4.781 4.527 -0.001 0.000 0.309 4 F C -0.312 175.422 175.800 -0.111 0.000 1.098 4 F CA -1.182 56.756 58.000 -0.103 0.000 0.937 4 F CB 1.527 40.450 39.000 -0.128 0.000 1.250 4 F HN -0.135 nan 8.300 nan 0.000 0.447 5 Q N 2.365 122.201 119.800 0.061 0.000 2.456 5 Q HA 0.422 4.761 4.340 -0.001 0.000 0.252 5 Q C -1.066 174.928 176.000 -0.009 0.000 1.042 5 Q CA -1.003 54.797 55.803 -0.004 0.000 0.766 5 Q CB 1.324 30.044 28.738 -0.030 0.000 1.196 5 Q HN 0.510 nan 8.270 nan 0.000 0.504 6 K N 1.254 121.621 120.400 -0.056 0.000 2.550 6 K HA -0.073 4.246 4.320 -0.001 0.000 0.280 6 K C 1.019 177.598 176.600 -0.035 0.000 0.987 6 K CA 0.523 56.760 56.287 -0.082 0.000 1.048 6 K CB 0.875 33.214 32.500 -0.268 0.000 0.879 6 K HN 0.639 nan 8.250 nan 0.000 0.491 7 V N -0.726 119.192 119.914 0.006 0.000 3.212 7 V HA 0.099 4.219 4.120 -0.001 0.000 0.244 7 V C 0.167 176.287 176.094 0.045 0.000 1.151 7 V CA 0.594 62.897 62.300 0.006 0.000 1.119 7 V CB -0.462 31.348 31.823 -0.022 0.000 0.838 7 V HN 0.996 nan 8.190 nan 0.000 0.470 8 E N -0.116 120.151 120.200 0.111 0.000 2.381 8 E HA 0.258 4.607 4.350 -0.001 0.000 0.281 8 E C -1.220 175.550 176.600 0.283 0.000 1.151 8 E CA -0.910 55.590 56.400 0.166 0.000 0.904 8 E CB 0.924 30.683 29.700 0.098 0.000 1.234 8 E HN 0.170 nan 8.360 nan 0.000 0.427 9 K N 2.431 122.976 120.400 0.241 0.000 2.312 9 K HA 0.275 4.594 4.320 -0.001 0.000 0.287 9 K C 0.675 177.278 176.600 0.005 0.000 1.062 9 K CA -0.327 55.987 56.287 0.045 0.000 0.934 9 K CB 0.395 32.883 32.500 -0.021 0.000 1.027 9 K HN 0.654 nan 8.250 nan 0.000 0.478 10 I N 0.522 121.080 120.570 -0.020 0.000 3.956 10 I HA 0.394 4.564 4.170 -0.001 0.000 0.333 10 I C 0.431 176.532 176.117 -0.026 0.000 1.302 10 I CA -0.470 60.846 61.300 0.026 0.000 1.122 10 I CB 0.566 38.636 38.000 0.116 0.000 1.013 10 I HN 0.627 nan 8.210 nan 0.000 0.405 11 G N 1.200 109.943 108.800 -0.095 0.000 2.355 11 G HA2 0.258 4.217 3.960 -0.001 0.000 0.296 11 G HA3 0.258 4.217 3.960 -0.001 0.000 0.296 11 G C -1.690 173.126 174.900 -0.140 0.000 1.507 11 G CA -0.593 44.449 45.100 -0.097 0.000 0.823 11 G HN 0.042 nan 8.290 nan 0.000 0.569 12 E N 0.925 121.057 120.200 -0.113 0.000 2.400 12 E HA 0.430 4.779 4.350 -0.001 0.000 0.232 12 E C 1.051 177.588 176.600 -0.105 0.000 0.988 12 E CA -0.189 56.142 56.400 -0.114 0.000 0.823 12 E CB 0.993 30.636 29.700 -0.094 0.000 1.246 12 E HN 0.804 nan 8.360 nan 0.000 0.441 13 G N 1.211 109.951 108.800 -0.099 0.000 2.518 13 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.284 13 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.284 13 G C 0.951 175.765 174.900 -0.142 0.000 1.362 13 G CA 0.129 45.170 45.100 -0.098 0.000 1.065 13 G HN 0.279 nan 8.290 nan 0.000 0.561 14 T N -0.782 113.643 114.554 -0.214 0.000 2.814 14 T HA -0.018 4.331 4.350 -0.001 0.000 0.254 14 T C 0.633 175.074 174.700 -0.431 0.000 1.037 14 T CA 1.177 63.038 62.100 -0.398 0.000 1.143 14 T CB -0.163 68.305 68.868 -0.666 0.000 0.866 14 T HN 0.334 nan 8.240 nan 0.000 0.431 15 Y N 2.127 122.363 120.300 -0.105 0.000 2.827 15 Y HA 0.573 5.122 4.550 -0.001 0.000 0.373 15 Y C 1.024 176.812 175.900 -0.187 0.000 1.198 15 Y CA -0.761 57.204 58.100 -0.225 0.000 1.589 15 Y CB -0.070 38.129 38.460 -0.435 0.000 1.682 15 Y HN 0.445 nan 8.280 nan 0.000 0.506 16 G N -0.907 107.877 108.800 -0.027 0.000 2.515 16 G HA2 0.020 3.980 3.960 -0.001 0.000 0.686 16 G HA3 0.020 3.980 3.960 -0.001 0.000 0.686 16 G C -1.488 173.395 174.900 -0.027 0.000 1.274 16 G CA -1.225 43.866 45.100 -0.015 0.000 0.874 16 G HN 0.136 nan 8.290 nan 0.000 0.631 17 V N -0.112 119.782 119.914 -0.033 0.000 2.785 17 V HA 0.586 4.706 4.120 -0.001 0.000 0.300 17 V C 0.867 176.841 176.094 -0.201 0.000 1.062 17 V CA -0.535 61.668 62.300 -0.162 0.000 1.029 17 V CB 1.567 33.236 31.823 -0.256 0.000 1.024 17 V HN 0.891 nan 8.190 nan 0.000 0.477 18 V N 4.052 123.787 119.914 -0.298 0.000 2.513 18 V HA 0.528 4.648 4.120 -0.001 0.000 0.299 18 V C -1.007 174.876 176.094 -0.351 0.000 1.035 18 V CA -0.667 61.533 62.300 -0.168 0.000 0.889 18 V CB 1.395 33.196 31.823 -0.037 0.000 0.988 18 V HN 0.724 nan 8.190 nan 0.000 0.440 19 Y N 1.860 122.210 120.300 0.084 0.000 2.536 19 Y HA 0.520 5.069 4.550 -0.001 0.000 0.347 19 Y C 0.110 176.058 175.900 0.079 0.000 1.000 19 Y CA -0.998 57.141 58.100 0.065 0.000 1.051 19 Y CB 1.930 40.409 38.460 0.032 0.000 1.259 19 Y HN 0.500 nan 8.280 nan 0.000 0.468 20 K N 1.860 122.399 120.400 0.231 0.000 2.172 20 K HA 0.852 5.172 4.320 -0.001 0.000 0.276 20 K C -1.176 175.458 176.600 0.056 0.000 1.013 20 K CA -0.264 56.077 56.287 0.089 0.000 0.913 20 K CB 0.671 33.151 32.500 -0.034 0.000 1.055 20 K HN 0.827 nan 8.250 nan 0.000 0.461 21 A N 3.769 126.604 122.820 0.025 0.000 2.594 21 A HA 0.513 4.832 4.320 -0.001 0.000 0.291 21 A C -1.557 176.071 177.584 0.075 0.000 1.105 21 A CA -0.916 51.159 52.037 0.063 0.000 0.694 21 A CB 1.529 20.605 19.000 0.126 0.000 1.291 21 A HN 0.818 nan 8.150 nan 0.000 0.410 22 R N 1.577 122.119 120.500 0.069 0.000 2.494 22 R HA 0.295 4.635 4.340 -0.001 0.000 0.305 22 R C -0.949 175.342 176.300 -0.015 0.000 0.959 22 R CA -0.636 55.477 56.100 0.022 0.000 0.864 22 R CB 0.977 31.257 30.300 -0.034 0.000 1.159 22 R HN 0.837 nan 8.270 nan 0.000 0.446 23 N N 3.799 122.440 118.700 -0.099 0.000 2.452 23 N HA -0.019 4.721 4.740 -0.001 0.000 0.266 23 N C 0.181 175.514 175.510 -0.295 0.000 1.175 23 N CA 0.442 53.233 53.050 -0.431 0.000 0.945 23 N CB 1.147 39.400 38.487 -0.390 0.000 1.063 23 N HN 0.653 nan 8.380 nan 0.000 0.472 24 K N 2.847 123.051 120.400 -0.327 0.000 2.147 24 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 24 K C 1.542 178.043 176.600 -0.164 0.000 1.049 24 K CA 1.390 57.560 56.287 -0.196 0.000 0.936 24 K CB -0.008 32.389 32.500 -0.172 0.000 0.722 24 K HN 0.615 nan 8.250 nan 0.000 0.446 25 L N -1.314 119.788 121.223 -0.201 0.000 2.117 25 L HA 0.016 4.356 4.340 -0.001 0.000 0.200 25 L C 2.512 179.317 176.870 -0.108 0.000 1.110 25 L CA 1.230 55.987 54.840 -0.139 0.000 0.774 25 L CB -1.731 40.245 42.059 -0.137 0.000 0.934 25 L HN -0.061 nan 8.230 nan 0.000 0.456 26 T N -2.307 112.179 114.554 -0.113 0.000 2.759 26 T HA 0.077 4.426 4.350 -0.001 0.000 0.269 26 T C 1.696 176.361 174.700 -0.058 0.000 1.042 26 T CA 1.339 63.398 62.100 -0.069 0.000 1.140 26 T CB -0.854 67.983 68.868 -0.052 0.000 0.864 26 T HN 0.973 nan 8.240 nan 0.000 0.455 27 G N 0.823 109.577 108.800 -0.077 0.000 2.194 27 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.236 27 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.236 27 G C -0.061 174.819 174.900 -0.034 0.000 0.987 27 G CA 0.214 45.280 45.100 -0.056 0.000 0.635 27 G HN 0.878 nan 8.290 nan 0.000 0.520 28 E N 1.124 121.314 120.200 -0.017 0.000 2.373 28 E HA 0.473 4.822 4.350 -0.001 0.000 0.267 28 E C 0.936 177.553 176.600 0.030 0.000 1.032 28 E CA 0.159 56.570 56.400 0.019 0.000 0.889 28 E CB 1.090 30.818 29.700 0.046 0.000 0.984 28 E HN 1.045 nan 8.360 nan 0.000 0.425 29 V N 2.548 122.474 119.914 0.019 0.000 2.607 29 V HA 0.720 4.839 4.120 -0.001 0.000 0.289 29 V C 0.154 176.280 176.094 0.053 0.000 1.053 29 V CA -0.676 61.602 62.300 -0.037 0.000 0.996 29 V CB 1.112 32.825 31.823 -0.183 0.000 0.995 29 V HN 0.516 nan 8.190 nan 0.000 0.476 30 V N 2.313 122.273 119.914 0.076 0.000 3.226 30 V HA 0.899 5.018 4.120 -0.001 0.000 0.304 30 V C -0.460 175.775 176.094 0.234 0.000 1.336 30 V CA -0.165 62.264 62.300 0.214 0.000 1.066 30 V CB 2.476 34.437 31.823 0.230 0.000 1.087 30 V HN 1.521 nan 8.190 nan 0.000 0.451 31 A N 3.292 126.306 122.820 0.322 0.000 2.256 31 A HA 0.725 5.045 4.320 -0.001 0.000 0.317 31 A C -0.977 176.740 177.584 0.222 0.000 1.318 31 A CA -0.372 51.860 52.037 0.325 0.000 0.894 31 A CB 0.603 19.831 19.000 0.379 0.000 1.165 31 A HN 0.757 nan 8.150 nan 0.000 0.525 32 L N 2.861 124.169 121.223 0.142 0.000 2.264 32 L HA 0.462 4.802 4.340 -0.001 0.000 0.289 32 L C -0.078 176.902 176.870 0.182 0.000 1.044 32 L CA 0.018 54.882 54.840 0.039 0.000 0.807 32 L CB 1.161 43.146 42.059 -0.123 0.000 1.192 32 L HN 0.778 nan 8.230 nan 0.000 0.425 33 K N 5.637 126.154 120.400 0.195 0.000 2.339 33 K HA 0.345 4.664 4.320 -0.001 0.000 0.264 33 K C -0.695 176.063 176.600 0.264 0.000 0.986 33 K CA -0.590 55.840 56.287 0.239 0.000 0.866 33 K CB 1.012 33.700 32.500 0.313 0.000 1.103 33 K HN 0.531 nan 8.250 nan 0.000 0.441 34 K N 4.855 125.427 120.400 0.288 0.000 2.258 34 K HA 0.268 4.588 4.320 -0.001 0.000 0.284 34 K C -0.060 176.565 176.600 0.042 0.000 1.051 34 K CA -0.683 55.752 56.287 0.247 0.000 0.923 34 K CB 0.893 33.602 32.500 0.349 0.000 1.046 34 K HN 0.441 nan 8.250 nan 0.000 0.474 35 I N 4.938 125.449 120.570 -0.099 0.000 2.395 35 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 35 I C 0.776 176.779 176.117 -0.191 0.000 1.023 35 I CA -0.024 61.175 61.300 -0.170 0.000 1.350 35 I CB 0.466 38.334 38.000 -0.219 0.000 1.409 35 I HN 0.663 nan 8.210 nan 0.000 0.507 42 E N 2.395 122.601 120.200 0.009 0.000 2.473 42 E HA 0.320 4.669 4.350 -0.001 0.000 0.204 42 E C 1.551 178.167 176.600 0.026 0.000 0.994 42 E CA 0.781 57.191 56.400 0.017 0.000 0.945 42 E CB 0.940 30.650 29.700 0.018 0.000 0.990 42 E HN 1.162 nan 8.360 nan 0.000 0.493 43 G N 0.632 109.449 108.800 0.028 0.000 2.183 43 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.168 43 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.168 43 G C 0.070 175.010 174.900 0.067 0.000 1.008 43 G CA -0.367 44.768 45.100 0.059 0.000 0.677 43 G HN 0.215 nan 8.290 nan 0.000 0.498 44 V N 0.134 120.055 119.914 0.011 0.000 3.444 44 V HA -0.113 4.007 4.120 -0.001 0.000 0.446 44 V C -1.054 175.039 176.094 -0.001 0.000 0.680 44 V CA -0.481 61.797 62.300 -0.036 0.000 1.936 44 V CB -1.243 30.441 31.823 -0.232 0.000 2.391 44 V HN 0.772 nan 8.190 nan 0.000 0.491 45 P HA 0.082 nan 4.420 nan 0.000 0.266 45 P C 1.271 178.566 177.300 -0.009 0.000 1.186 45 P CA 0.845 63.948 63.100 0.006 0.000 0.767 45 P CB 0.872 32.572 31.700 0.001 0.000 0.820 46 S N 1.871 117.573 115.700 0.003 0.000 2.353 46 S HA -0.221 4.248 4.470 -0.001 0.000 0.222 46 S C 1.894 176.474 174.600 -0.033 0.000 1.035 46 S CA 2.141 60.342 58.200 0.001 0.000 1.025 46 S CB -2.140 61.064 63.200 0.007 0.000 0.902 46 S HN 0.687 nan 8.310 nan 0.000 0.440 47 T N 1.006 115.534 114.554 -0.044 0.000 2.721 47 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 47 T C 1.969 176.591 174.700 -0.131 0.000 1.038 47 T CA 1.743 63.800 62.100 -0.071 0.000 1.145 47 T CB -1.214 67.615 68.868 -0.064 0.000 0.858 47 T HN 0.701 nan 8.240 nan 0.000 0.459 48 A N 2.105 124.827 122.820 -0.164 0.000 1.877 48 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 48 A C 2.477 179.912 177.584 -0.247 0.000 1.186 48 A CA 1.528 53.378 52.037 -0.311 0.000 0.620 48 A CB -0.716 18.130 19.000 -0.257 0.000 0.822 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 I N -0.422 120.069 120.570 -0.133 0.000 2.118 49 I HA -0.253 3.917 4.170 -0.001 0.000 0.241 49 I C 2.608 178.684 176.117 -0.068 0.000 1.070 49 I CA 1.859 63.113 61.300 -0.076 0.000 1.327 49 I CB -1.332 36.671 38.000 0.005 0.000 1.034 49 I HN 0.244 nan 8.210 nan 0.000 0.405 50 R N 0.922 121.385 120.500 -0.062 0.000 2.096 50 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 50 R C 2.133 178.394 176.300 -0.066 0.000 1.127 50 R CA 0.795 56.866 56.100 -0.048 0.000 0.968 50 R CB -0.455 29.823 30.300 -0.037 0.000 0.861 50 R HN 0.360 nan 8.270 nan 0.000 0.440 51 E N 0.326 120.460 120.200 -0.109 0.000 2.110 51 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 51 E C 2.029 178.569 176.600 -0.101 0.000 0.988 51 E CA 1.040 57.370 56.400 -0.116 0.000 0.804 51 E CB -0.175 29.410 29.700 -0.191 0.000 0.745 51 E HN 0.391 nan 8.360 nan 0.000 0.458 52 I N 0.749 121.244 120.570 -0.126 0.000 2.353 52 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 52 I C 2.042 178.143 176.117 -0.028 0.000 1.119 52 I CA 0.702 61.957 61.300 -0.076 0.000 1.417 52 I CB -0.058 37.889 38.000 -0.087 0.000 1.078 52 I HN -0.055 nan 8.210 nan 0.000 0.421 53 S N 0.714 116.398 115.700 -0.028 0.000 2.453 53 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 53 S C 1.914 176.514 174.600 0.000 0.000 1.005 53 S CA 0.864 59.059 58.200 -0.008 0.000 0.949 53 S CB -0.086 63.111 63.200 -0.004 0.000 0.774 53 S HN 0.343 nan 8.310 nan 0.000 0.510 54 L N 0.734 121.955 121.223 -0.004 0.000 2.095 54 L HA 0.062 4.402 4.340 -0.001 0.000 0.204 54 L C 2.032 178.911 176.870 0.015 0.000 1.080 54 L CA 0.825 55.668 54.840 0.005 0.000 0.759 54 L CB -0.536 41.523 42.059 0.001 0.000 0.914 54 L HN 0.271 nan 8.230 nan 0.000 0.439 55 L N 0.263 121.500 121.223 0.023 0.000 2.265 55 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 55 L C 2.550 179.456 176.870 0.061 0.000 1.117 55 L CA 1.121 55.994 54.840 0.054 0.000 0.782 55 L CB -0.473 41.642 42.059 0.094 0.000 0.914 55 L HN 0.299 nan 8.230 nan 0.000 0.441 56 K N 0.041 120.464 120.400 0.039 0.000 2.439 56 K HA -0.175 4.144 4.320 -0.001 0.000 0.197 56 K C 1.659 178.278 176.600 0.032 0.000 1.041 56 K CA 0.922 57.229 56.287 0.033 0.000 0.970 56 K CB 0.335 32.843 32.500 0.014 0.000 0.773 56 K HN 0.166 nan 8.250 nan 0.000 0.479 57 E N 0.374 120.591 120.200 0.029 0.000 2.099 57 E HA 0.012 4.362 4.350 -0.001 0.000 0.191 57 E C 0.006 176.627 176.600 0.036 0.000 0.962 57 E CA 0.236 56.654 56.400 0.030 0.000 0.826 57 E CB 0.166 29.883 29.700 0.028 0.000 0.788 57 E HN 0.180 nan 8.360 nan 0.000 0.461 58 L N 2.274 123.510 121.223 0.022 0.000 2.617 58 L HA 0.309 4.648 4.340 -0.001 0.000 0.282 58 L C -0.980 175.940 176.870 0.083 0.000 1.174 58 L CA 0.363 55.242 54.840 0.066 0.000 1.016 58 L CB -1.565 40.472 42.059 -0.037 0.000 1.337 58 L HN -0.064 nan 8.230 nan 0.000 0.460 59 N N 2.439 121.151 118.700 0.020 0.000 2.399 59 N HA 0.639 5.379 4.740 -0.001 0.000 0.295 59 N C -0.769 174.498 175.510 -0.405 0.000 1.048 59 N CA -0.506 52.473 53.050 -0.119 0.000 0.886 59 N CB 1.484 39.932 38.487 -0.064 0.000 1.185 59 N HN 0.673 nan 8.380 nan 0.000 0.487 60 H N 0.511 119.239 119.070 -0.569 0.000 3.046 60 H HA 0.327 4.883 4.556 -0.001 0.000 0.363 60 H C -2.301 172.792 175.328 -0.391 0.000 1.203 60 H CA -1.645 53.955 56.048 -0.747 0.000 1.169 60 H CB 1.875 30.890 29.762 -1.244 0.000 1.851 60 H HN 0.328 nan 8.280 nan 0.000 0.546 61 P HA -0.061 nan 4.420 nan 0.000 0.219 61 P C -0.238 176.896 177.300 -0.277 0.000 1.146 61 P CA 1.350 64.159 63.100 -0.486 0.000 0.808 61 P CB 0.208 31.592 31.700 -0.526 0.000 0.779 62 N N -1.133 117.495 118.700 -0.120 0.000 2.279 62 N HA 0.222 4.961 4.740 -0.001 0.000 0.226 62 N C -0.258 175.272 175.510 0.034 0.000 1.126 62 N CA 0.008 53.082 53.050 0.039 0.000 0.846 62 N CB 0.138 38.699 38.487 0.122 0.000 1.050 62 N HN 0.134 nan 8.380 nan 0.000 0.502 63 I N 0.664 121.226 120.570 -0.014 0.000 2.499 63 I HA 0.229 4.399 4.170 -0.001 0.000 0.288 63 I C -0.320 175.785 176.117 -0.019 0.000 1.048 63 I CA -1.186 60.111 61.300 -0.006 0.000 1.062 63 I CB 2.299 40.273 38.000 -0.043 0.000 1.238 63 I HN -0.241 nan 8.210 nan 0.000 0.426 64 V N 6.013 125.914 119.914 -0.021 0.000 2.509 64 V HA -0.081 4.039 4.120 -0.001 0.000 0.297 64 V C 0.688 176.837 176.094 0.091 0.000 1.014 64 V CA 0.134 62.417 62.300 -0.029 0.000 1.127 64 V CB 0.035 31.762 31.823 -0.161 0.000 0.925 64 V HN 0.676 nan 8.190 nan 0.000 0.480 65 K N 4.703 125.174 120.400 0.118 0.000 2.379 65 K HA 0.231 4.550 4.320 -0.001 0.000 0.284 65 K C -0.407 176.392 176.600 0.331 0.000 1.044 65 K CA -0.729 55.659 56.287 0.168 0.000 0.974 65 K CB 0.599 33.150 32.500 0.085 0.000 0.962 65 K HN 0.540 nan 8.250 nan 0.000 0.474 66 L N 6.944 128.352 121.223 0.308 0.000 2.312 66 L HA 0.090 4.429 4.340 -0.001 0.000 0.287 66 L C 0.207 177.078 176.870 0.002 0.000 1.091 66 L CA -0.017 54.889 54.840 0.111 0.000 0.846 66 L CB 0.343 42.442 42.059 0.068 0.000 1.219 66 L HN 0.784 nan 8.230 nan 0.000 0.439 67 L N 3.155 124.367 121.223 -0.018 0.000 1.973 67 L HA 0.130 4.469 4.340 -0.001 0.000 0.208 67 L C 0.604 177.467 176.870 -0.013 0.000 1.073 67 L CA 1.249 56.096 54.840 0.011 0.000 0.746 67 L CB -0.765 41.325 42.059 0.052 0.000 0.891 67 L HN 0.609 nan 8.230 nan 0.000 0.433 68 D N -1.855 118.513 120.400 -0.053 0.000 2.732 68 D HA 0.423 5.062 4.640 -0.001 0.000 0.229 68 D C -1.123 175.133 176.300 -0.073 0.000 1.152 68 D CA -0.276 53.709 54.000 -0.027 0.000 0.854 68 D CB 3.294 44.120 40.800 0.043 0.000 1.590 68 D HN -0.324 nan 8.370 nan 0.000 0.468 69 V N 2.500 122.397 119.914 -0.028 0.000 2.357 69 V HA 0.415 4.534 4.120 -0.001 0.000 0.284 69 V C 0.118 176.242 176.094 0.050 0.000 1.018 69 V CA -0.570 61.720 62.300 -0.017 0.000 0.841 69 V CB 1.240 33.056 31.823 -0.012 0.000 0.991 69 V HN 0.376 nan 8.190 nan 0.000 0.437 70 I N 4.567 125.189 120.570 0.087 0.000 2.355 70 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 70 I C -0.040 176.197 176.117 0.199 0.000 0.999 70 I CA -0.322 61.074 61.300 0.160 0.000 1.163 70 I CB 0.979 39.104 38.000 0.208 0.000 1.316 70 I HN 0.674 nan 8.210 nan 0.000 0.454 71 H N 5.821 124.926 119.070 0.060 0.000 2.628 71 H HA 0.399 4.955 4.556 -0.001 0.000 0.250 71 H C -0.910 174.444 175.328 0.044 0.000 1.442 71 H CA -0.384 55.680 56.048 0.028 0.000 1.282 71 H CB 0.502 30.273 29.762 0.014 0.000 1.487 71 H HN 0.519 nan 8.280 nan 0.000 0.544 72 T N 2.921 117.620 114.554 0.241 0.000 2.885 72 T HA 0.061 4.410 4.350 -0.001 0.000 0.285 72 T C 0.184 174.965 174.700 0.136 0.000 1.019 72 T CA -0.834 61.354 62.100 0.148 0.000 1.010 72 T CB 1.428 70.400 68.868 0.175 0.000 1.022 72 T HN 0.655 nan 8.240 nan 0.000 0.466 73 E N 1.745 121.989 120.200 0.073 0.000 2.238 73 E HA -0.228 4.121 4.350 -0.001 0.000 0.219 73 E C -0.246 176.404 176.600 0.082 0.000 1.275 73 E CA 0.490 56.928 56.400 0.063 0.000 0.714 73 E CB -1.854 27.889 29.700 0.072 0.000 1.154 73 E HN 0.751 nan 8.360 nan 0.000 0.363 74 N N -0.531 118.240 118.700 0.118 0.000 2.714 74 N HA -0.231 4.508 4.740 -0.001 0.000 0.252 74 N C -0.993 174.594 175.510 0.130 0.000 1.014 74 N CA 1.443 54.625 53.050 0.219 0.000 0.735 74 N CB -0.124 38.437 38.487 0.123 0.000 0.924 74 N HN 0.201 nan 8.380 nan 0.000 0.540 75 K N 0.161 120.633 120.400 0.119 0.000 2.477 75 K HA 0.563 4.883 4.320 -0.001 0.000 0.255 75 K C -0.583 175.883 176.600 -0.223 0.000 0.952 75 K CA -0.564 55.652 56.287 -0.118 0.000 0.826 75 K CB 2.276 34.681 32.500 -0.159 0.000 1.331 75 K HN 0.091 nan 8.250 nan 0.000 0.437 76 L N 2.744 123.708 121.223 -0.431 0.000 2.349 76 L HA 0.461 4.801 4.340 -0.001 0.000 0.278 76 L C -1.511 175.082 176.870 -0.461 0.000 0.996 76 L CA -0.863 53.765 54.840 -0.354 0.000 0.825 76 L CB 0.941 42.870 42.059 -0.218 0.000 1.243 76 L HN 0.528 nan 8.230 nan 0.000 0.412 77 Y N 4.270 124.563 120.300 -0.012 0.000 2.425 77 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 77 Y C -0.311 175.531 175.900 -0.097 0.000 0.969 77 Y CA -0.731 57.340 58.100 -0.048 0.000 1.052 77 Y CB 2.062 40.473 38.460 -0.082 0.000 1.215 77 Y HN 0.304 nan 8.280 nan 0.000 0.451 78 L N 3.898 125.139 121.223 0.031 0.000 2.322 78 L HA 0.677 5.017 4.340 -0.001 0.000 0.281 78 L C -0.970 175.702 176.870 -0.330 0.000 1.014 78 L CA -1.188 53.519 54.840 -0.222 0.000 0.815 78 L CB 1.702 43.580 42.059 -0.301 0.000 1.247 78 L HN 0.311 nan 8.230 nan 0.000 0.421 79 V N 3.381 123.051 119.914 -0.406 0.000 2.313 79 V HA 0.397 4.516 4.120 -0.001 0.000 0.278 79 V C -0.404 175.520 176.094 -0.284 0.000 1.017 79 V CA -0.340 61.789 62.300 -0.285 0.000 0.823 79 V CB 0.883 32.589 31.823 -0.195 0.000 1.010 79 V HN 0.369 nan 8.190 nan 0.000 0.443 80 F N 2.460 122.446 119.950 0.060 0.000 2.458 80 F HA 0.468 4.995 4.527 -0.001 0.000 0.330 80 F C 0.907 176.770 175.800 0.105 0.000 1.082 80 F CA -1.213 56.833 58.000 0.077 0.000 0.995 80 F CB 1.248 40.292 39.000 0.073 0.000 1.170 80 F HN 0.647 nan 8.300 nan 0.000 0.478 81 E N 1.492 121.879 120.200 0.312 0.000 2.442 81 E HA 0.004 4.354 4.350 -0.001 0.000 0.262 81 E C -1.097 175.652 176.600 0.249 0.000 1.004 81 E CA -0.276 56.260 56.400 0.227 0.000 0.928 81 E CB 0.507 30.294 29.700 0.144 0.000 0.937 81 E HN 0.463 nan 8.360 nan 0.000 0.446 82 F N 3.447 123.468 119.950 0.119 0.000 2.420 82 F HA 0.339 4.865 4.527 -0.001 0.000 0.352 82 F C -1.082 174.782 175.800 0.106 0.000 1.108 82 F CA -0.755 57.312 58.000 0.111 0.000 1.162 82 F CB 0.558 39.627 39.000 0.115 0.000 1.118 82 F HN 0.409 nan 8.300 nan 0.000 0.510 83 L N 6.223 126.973 121.223 -0.787 0.000 2.344 83 L HA 0.325 4.665 4.340 -0.001 0.000 0.272 83 L C 1.186 177.579 176.870 -0.795 0.000 1.035 83 L CA -0.245 54.227 54.840 -0.613 0.000 0.807 83 L CB 1.508 43.316 42.059 -0.419 0.000 1.237 83 L HN 0.709 nan 8.230 nan 0.000 0.442 84 H N 0.032 118.830 119.070 -0.453 0.000 2.387 84 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 84 H C 0.312 175.524 175.328 -0.193 0.000 1.090 84 H CA 0.760 56.657 56.048 -0.251 0.000 1.332 84 H CB 0.431 30.129 29.762 -0.107 0.000 1.386 84 H HN 0.495 nan 8.280 nan 0.000 0.516 85 Q N 0.816 120.554 119.800 -0.103 0.000 2.633 85 Q HA 0.103 4.442 4.340 -0.001 0.000 0.289 85 Q C -1.903 174.026 176.000 -0.118 0.000 0.940 85 Q CA -0.916 54.847 55.803 -0.068 0.000 0.785 85 Q CB 2.116 30.848 28.738 -0.010 0.000 1.467 85 Q HN 0.217 nan 8.270 nan 0.000 0.401 86 D N 1.091 121.450 120.400 -0.068 0.000 2.277 86 D HA 0.142 4.782 4.640 -0.001 0.000 0.250 86 D C 0.729 177.008 176.300 -0.035 0.000 1.032 86 D CA -0.652 53.296 54.000 -0.085 0.000 0.947 86 D CB 0.984 41.741 40.800 -0.071 0.000 1.159 86 D HN 0.499 nan 8.370 nan 0.000 0.460 87 L N 0.739 121.922 121.223 -0.066 0.000 2.079 87 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 87 L C 2.033 178.950 176.870 0.078 0.000 1.081 87 L CA 1.979 56.825 54.840 0.010 0.000 0.752 87 L CB -0.963 41.056 42.059 -0.066 0.000 0.896 87 L HN 0.591 nan 8.230 nan 0.000 0.433 88 K N 0.054 120.467 120.400 0.022 0.000 2.009 88 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 88 K C 2.266 178.900 176.600 0.058 0.000 1.049 88 K CA 1.745 58.051 56.287 0.033 0.000 0.929 88 K CB -0.467 32.034 32.500 0.001 0.000 0.714 88 K HN 0.134 nan 8.250 nan 0.000 0.440 89 K N -0.146 120.295 120.400 0.068 0.000 2.057 89 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 89 K C 2.117 178.800 176.600 0.139 0.000 1.049 89 K CA 1.450 57.789 56.287 0.087 0.000 0.931 89 K CB -0.560 31.991 32.500 0.083 0.000 0.714 89 K HN 0.260 nan 8.250 nan 0.000 0.440 90 F N 1.448 121.403 119.950 0.008 0.000 2.186 90 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 90 F C 2.176 177.994 175.800 0.030 0.000 1.090 90 F CA 1.314 59.326 58.000 0.019 0.000 1.307 90 F CB -0.232 38.781 39.000 0.022 0.000 1.019 90 F HN -0.032 nan 8.300 nan 0.000 0.489 91 M N -0.175 119.403 119.600 -0.038 0.000 2.099 91 M HA -0.212 4.267 4.480 -0.001 0.000 0.262 91 M C 1.885 178.120 176.300 -0.109 0.000 1.067 91 M CA 1.859 57.086 55.300 -0.122 0.000 1.124 91 M CB -0.628 31.974 32.600 0.003 0.000 1.353 91 M HN -0.008 nan 8.290 nan 0.000 0.410 92 D N 0.694 121.075 120.400 -0.032 0.000 2.123 92 D HA -0.124 4.515 4.640 -0.001 0.000 0.196 92 D C 1.913 178.193 176.300 -0.034 0.000 0.992 92 D CA 1.701 55.692 54.000 -0.015 0.000 0.833 92 D CB -0.262 40.548 40.800 0.017 0.000 0.954 92 D HN 0.362 nan 8.370 nan 0.000 0.455 93 A N 0.259 123.056 122.820 -0.038 0.000 2.125 93 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 93 A C 1.878 179.416 177.584 -0.076 0.000 1.156 93 A CA 1.005 53.030 52.037 -0.020 0.000 0.671 93 A CB 0.022 19.053 19.000 0.053 0.000 0.794 93 A HN 0.110 nan 8.150 nan 0.000 0.459 94 S N -0.722 114.860 115.700 -0.196 0.000 2.588 94 S HA 0.450 4.919 4.470 -0.001 0.000 0.245 94 S C 1.355 175.882 174.600 -0.121 0.000 1.021 94 S CA 0.211 58.289 58.200 -0.203 0.000 1.006 94 S CB 0.562 63.490 63.200 -0.454 0.000 0.830 94 S HN 0.676 nan 8.310 nan 0.000 0.468 95 A N 1.251 124.025 122.820 -0.076 0.000 2.119 95 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 95 A C 1.863 179.425 177.584 -0.037 0.000 1.153 95 A CA 0.692 52.699 52.037 -0.051 0.000 0.692 95 A CB -0.247 18.734 19.000 -0.032 0.000 0.799 95 A HN 0.436 nan 8.150 nan 0.000 0.458 96 L N -0.121 121.085 121.223 -0.028 0.000 2.034 96 L HA -0.075 4.265 4.340 -0.001 0.000 0.203 96 L C 2.731 179.589 176.870 -0.019 0.000 1.074 96 L CA 2.630 57.459 54.840 -0.019 0.000 0.748 96 L CB -1.357 40.696 42.059 -0.010 0.000 0.905 96 L HN 0.630 nan 8.230 nan 0.000 0.439 97 T N -3.784 110.761 114.554 -0.015 0.000 3.014 97 T HA 0.373 4.723 4.350 -0.001 0.000 0.250 97 T C 0.943 175.633 174.700 -0.017 0.000 1.060 97 T CA 0.376 62.471 62.100 -0.009 0.000 1.040 97 T CB 0.496 69.370 68.868 0.010 0.000 0.971 97 T HN 0.456 nan 8.240 nan 0.000 0.497 98 G N 1.509 110.286 108.800 -0.039 0.000 2.716 98 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 98 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 98 G C -0.560 174.305 174.900 -0.059 0.000 1.337 98 G CA -0.677 44.389 45.100 -0.056 0.000 0.829 98 G HN 0.633 nan 8.290 nan 0.000 0.599 99 I N 2.663 123.182 120.570 -0.085 0.000 2.598 99 I HA 0.149 4.318 4.170 -0.001 0.000 0.284 99 I C -1.468 174.652 176.117 0.005 0.000 1.140 99 I CA -1.332 59.931 61.300 -0.062 0.000 1.420 99 I CB 0.776 38.767 38.000 -0.016 0.000 1.387 99 I HN 0.241 nan 8.210 nan 0.000 0.553 100 P HA -0.090 nan 4.420 nan 0.000 0.262 100 P C 0.560 177.872 177.300 0.021 0.000 1.182 100 P CA -0.204 62.910 63.100 0.023 0.000 0.761 100 P CB 0.556 32.273 31.700 0.029 0.000 0.795 101 L N 7.732 128.976 121.223 0.034 0.000 2.081 101 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 101 L C -0.933 175.952 176.870 0.025 0.000 1.080 101 L CA 2.495 57.374 54.840 0.066 0.000 0.754 101 L CB -2.024 40.082 42.059 0.078 0.000 0.893 101 L HN 0.400 nan 8.230 nan 0.000 0.433 102 P HA -0.156 nan 4.420 nan 0.000 0.218 102 P C 1.838 179.086 177.300 -0.086 0.000 1.148 102 P CA 1.018 64.079 63.100 -0.064 0.000 0.822 102 P CB -0.014 31.651 31.700 -0.059 0.000 0.784 103 L N -1.094 120.070 121.223 -0.099 0.000 2.131 103 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 103 L C 2.073 178.794 176.870 -0.249 0.000 1.087 103 L CA 1.439 56.133 54.840 -0.243 0.000 0.767 103 L CB -1.035 40.881 42.059 -0.237 0.000 0.917 103 L HN -0.124 nan 8.230 nan 0.000 0.441 104 I N -0.375 120.181 120.570 -0.024 0.000 2.163 104 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 104 I C 2.514 178.753 176.117 0.203 0.000 1.085 104 I CA 1.569 62.962 61.300 0.155 0.000 1.347 104 I CB -0.372 37.783 38.000 0.258 0.000 1.044 104 I HN 0.297 nan 8.210 nan 0.000 0.408 105 K N 0.433 120.919 120.400 0.143 0.000 2.097 105 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 105 K C 2.353 179.073 176.600 0.200 0.000 1.049 105 K CA 1.714 58.082 56.287 0.134 0.000 0.933 105 K CB -0.066 32.322 32.500 -0.187 0.000 0.717 105 K HN 0.151 nan 8.250 nan 0.000 0.442 106 S N -0.469 115.273 115.700 0.071 0.000 2.355 106 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 106 S C 1.865 176.615 174.600 0.249 0.000 1.031 106 S CA 0.870 59.130 58.200 0.099 0.000 0.993 106 S CB -0.346 62.831 63.200 -0.038 0.000 0.859 106 S HN 0.371 nan 8.310 nan 0.000 0.453 107 Y N 1.261 121.624 120.300 0.105 0.000 2.181 107 Y HA -0.005 4.544 4.550 -0.001 0.000 0.288 107 Y C 2.302 178.244 175.900 0.069 0.000 1.146 107 Y CA 0.618 58.761 58.100 0.072 0.000 1.164 107 Y CB -1.238 37.270 38.460 0.080 0.000 0.982 107 Y HN 0.311 nan 8.280 nan 0.000 0.515 108 L N -0.970 120.421 121.223 0.279 0.000 2.017 108 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 108 L C 2.262 179.190 176.870 0.095 0.000 1.073 108 L CA 1.485 56.422 54.840 0.161 0.000 0.745 108 L CB -1.109 41.010 42.059 0.100 0.000 0.894 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 F N 0.366 120.254 119.950 -0.103 0.000 2.069 109 F HA -0.286 4.240 4.527 -0.001 0.000 0.298 109 F C 2.505 178.155 175.800 -0.251 0.000 1.113 109 F CA 2.167 59.872 58.000 -0.492 0.000 1.214 109 F CB -0.486 38.268 39.000 -0.410 0.000 0.978 109 F HN 0.243 nan 8.300 nan 0.000 0.474 110 Q N -0.503 119.276 119.800 -0.035 0.000 2.050 110 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 110 Q C 2.173 178.104 176.000 -0.115 0.000 0.980 110 Q CA 1.631 57.379 55.803 -0.091 0.000 0.840 110 Q CB -0.490 28.269 28.738 0.035 0.000 0.898 110 Q HN 0.318 nan 8.270 nan 0.000 0.424 111 L N 0.476 121.659 121.223 -0.068 0.000 2.042 111 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 111 L C 2.156 178.966 176.870 -0.101 0.000 1.076 111 L CA 1.617 56.417 54.840 -0.067 0.000 0.749 111 L CB -0.790 41.244 42.059 -0.043 0.000 0.893 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 L N -1.422 119.711 121.223 -0.151 0.000 2.131 112 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 112 L C 2.581 179.314 176.870 -0.229 0.000 1.092 112 L CA 1.047 55.783 54.840 -0.173 0.000 0.759 112 L CB -0.383 41.546 42.059 -0.218 0.000 0.903 112 L HN 0.399 nan 8.230 nan 0.000 0.435 113 Q N -0.628 118.990 119.800 -0.304 0.000 2.079 113 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 113 Q C 2.336 178.175 176.000 -0.268 0.000 0.974 113 Q CA 1.363 57.004 55.803 -0.270 0.000 0.840 113 Q CB -0.390 28.201 28.738 -0.244 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 0.931 109.603 108.800 -0.213 0.000 2.421 114 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 114 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 114 G C 1.318 176.072 174.900 -0.242 0.000 1.171 114 G CA 0.650 45.591 45.100 -0.264 0.000 0.775 114 G HN 0.113 nan 8.290 nan 0.000 0.543 115 L N 1.467 122.582 121.223 -0.180 0.000 2.017 115 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 115 L C 3.327 179.906 176.870 -0.485 0.000 1.073 115 L CA 1.726 56.355 54.840 -0.351 0.000 0.745 115 L CB -0.973 40.923 42.059 -0.271 0.000 0.894 115 L HN 0.282 nan 8.230 nan 0.000 0.432 116 A N -0.945 121.725 122.820 -0.249 0.000 1.917 116 A HA -0.314 4.006 4.320 -0.001 0.000 0.219 116 A C 2.325 179.842 177.584 -0.112 0.000 1.182 116 A CA 2.129 54.090 52.037 -0.127 0.000 0.633 116 A CB -1.089 17.849 19.000 -0.103 0.000 0.819 116 A HN 0.413 nan 8.150 nan 0.000 0.448 117 F N 0.215 119.959 119.950 -0.342 0.000 2.102 117 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 117 F C 2.524 178.222 175.800 -0.171 0.000 1.105 117 F CA 1.793 59.608 58.000 -0.309 0.000 1.239 117 F CB -0.617 37.952 39.000 -0.719 0.000 0.991 117 F HN 0.304 nan 8.300 nan 0.000 0.474 118 C N 0.173 119.329 119.300 -0.241 0.000 2.432 118 C HA -0.184 4.275 4.460 -0.001 0.000 0.277 118 C C 2.718 177.690 174.990 -0.030 0.000 1.249 118 C CA 1.137 59.968 59.018 -0.312 0.000 1.725 118 C CB -1.556 25.772 27.740 -0.686 0.000 2.028 118 C HN 0.523 nan 8.230 nan 0.000 0.477 119 H N 1.297 120.359 119.070 -0.014 0.000 2.421 119 H HA -0.083 4.473 4.556 -0.001 0.000 0.298 119 H C 2.500 177.801 175.328 -0.044 0.000 1.087 119 H CA 1.905 57.965 56.048 0.020 0.000 1.330 119 H CB -0.855 28.937 29.762 0.050 0.000 1.388 119 H HN 0.620 nan 8.280 nan 0.000 0.526 120 S N 0.064 115.768 115.700 0.008 0.000 2.474 120 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 120 S C 1.154 175.577 174.600 -0.295 0.000 0.997 120 S CA 0.887 59.002 58.200 -0.141 0.000 0.949 120 S CB -0.287 62.784 63.200 -0.216 0.000 0.766 120 S HN 0.492 nan 8.310 nan 0.000 0.517 121 H N 1.123 120.060 119.070 -0.221 0.000 2.542 121 H HA 0.456 5.012 4.556 -0.001 0.000 0.283 121 H C 0.346 175.620 175.328 -0.090 0.000 1.059 121 H CA -0.235 55.693 56.048 -0.200 0.000 1.162 121 H CB 0.143 29.718 29.762 -0.310 0.000 1.539 121 H HN 0.339 nan 8.280 nan 0.000 0.543 122 R N -1.194 119.328 120.500 0.037 0.000 3.875 122 R HA -0.127 4.212 4.340 -0.001 0.000 0.321 122 R C -0.906 175.452 176.300 0.097 0.000 1.196 122 R CA 0.558 56.689 56.100 0.051 0.000 0.868 122 R CB -2.502 27.804 30.300 0.011 0.000 1.333 122 R HN 0.041 nan 8.270 nan 0.000 0.522 123 V N 2.122 122.124 119.914 0.146 0.000 2.435 123 V HA 0.495 4.614 4.120 -0.001 0.000 0.290 123 V C 0.561 176.901 176.094 0.409 0.000 1.030 123 V CA -0.611 61.809 62.300 0.200 0.000 0.881 123 V CB 1.715 33.603 31.823 0.108 0.000 0.983 123 V HN 0.130 nan 8.190 nan 0.000 0.445 124 L N 2.935 124.413 121.223 0.425 0.000 2.322 124 L HA 0.560 4.899 4.340 -0.001 0.000 0.269 124 L C 0.869 177.981 176.870 0.404 0.000 1.012 124 L CA -0.760 54.386 54.840 0.511 0.000 0.815 124 L CB 1.653 43.890 42.059 0.296 0.000 1.295 124 L HN 0.678 nan 8.230 nan 0.000 0.438 125 H N 1.013 120.069 119.070 -0.023 0.000 2.320 125 H HA 0.081 4.637 4.556 -0.001 0.000 0.309 125 H C 1.678 176.929 175.328 -0.128 0.000 1.057 125 H CA 1.475 57.182 56.048 -0.568 0.000 1.374 125 H CB 0.472 29.588 29.762 -1.077 0.000 1.421 125 H HN 0.674 nan 8.280 nan 0.000 0.532 126 R N -0.808 119.807 120.500 0.193 0.000 3.746 126 R HA -0.205 4.134 4.340 -0.001 0.000 0.465 126 R C -0.862 175.550 176.300 0.186 0.000 0.725 126 R CA 1.538 57.762 56.100 0.207 0.000 1.545 126 R CB -1.633 28.809 30.300 0.238 0.000 2.197 126 R HN 0.515 nan 8.270 nan 0.000 0.438 127 D N 0.397 120.991 120.400 0.324 0.000 2.997 127 D HA 0.285 4.924 4.640 -0.001 0.000 0.362 127 D C -0.485 175.849 176.300 0.056 0.000 1.298 127 D CA -0.275 53.840 54.000 0.193 0.000 0.756 127 D CB 0.304 41.174 40.800 0.117 0.000 1.216 127 D HN 0.221 nan 8.370 nan 0.000 0.496 128 L N 1.794 122.921 121.223 -0.160 0.000 2.455 128 L HA 0.260 4.600 4.340 -0.001 0.000 0.272 128 L C 0.499 177.169 176.870 -0.333 0.000 1.174 128 L CA 0.462 55.044 54.840 -0.430 0.000 0.869 128 L CB 0.393 42.229 42.059 -0.372 0.000 1.130 128 L HN 0.182 nan 8.230 nan 0.000 0.474 129 K N 2.049 122.198 120.400 -0.419 0.000 2.587 129 K HA 0.387 4.706 4.320 -0.001 0.000 0.276 129 K C -2.772 173.578 176.600 -0.418 0.000 0.956 129 K CA -1.566 54.376 56.287 -0.575 0.000 0.857 129 K CB 1.492 33.828 32.500 -0.273 0.000 1.431 129 K HN -0.076 nan 8.250 nan 0.000 0.420 130 P HA -0.211 nan 4.420 nan 0.000 0.218 130 P C 0.627 177.840 177.300 -0.144 0.000 1.146 130 P CA 1.366 64.344 63.100 -0.202 0.000 0.820 130 P CB 0.187 31.832 31.700 -0.092 0.000 0.778 131 Q N -0.825 118.889 119.800 -0.142 0.000 2.245 131 Q HA -0.076 4.263 4.340 -0.001 0.000 0.201 131 Q C 1.103 177.028 176.000 -0.124 0.000 0.955 131 Q CA 1.229 56.966 55.803 -0.111 0.000 0.870 131 Q CB -0.782 27.896 28.738 -0.100 0.000 0.945 131 Q HN 0.454 nan 8.270 nan 0.000 0.461 132 N N -0.982 117.627 118.700 -0.152 0.000 2.238 132 N HA 0.121 4.861 4.740 -0.001 0.000 0.222 132 N C -0.948 174.457 175.510 -0.175 0.000 1.133 132 N CA -0.038 52.926 53.050 -0.144 0.000 0.854 132 N CB 0.357 38.787 38.487 -0.096 0.000 1.041 132 N HN -0.018 nan 8.380 nan 0.000 0.510 133 L N 1.078 122.186 121.223 -0.193 0.000 2.287 133 L HA 0.518 4.858 4.340 -0.001 0.000 0.287 133 L C -0.519 176.224 176.870 -0.212 0.000 1.022 133 L CA -0.672 54.042 54.840 -0.209 0.000 0.814 133 L CB 1.261 43.188 42.059 -0.221 0.000 1.217 133 L HN 0.150 nan 8.230 nan 0.000 0.420 134 L N 5.130 126.216 121.223 -0.229 0.000 2.346 134 L HA 0.702 5.041 4.340 -0.001 0.000 0.274 134 L C -0.176 176.509 176.870 -0.308 0.000 1.007 134 L CA -0.718 53.972 54.840 -0.249 0.000 0.818 134 L CB 1.877 43.793 42.059 -0.238 0.000 1.284 134 L HN 0.515 nan 8.230 nan 0.000 0.424 135 I N -0.274 120.104 120.570 -0.321 0.000 2.846 135 I HA 0.715 4.884 4.170 -0.001 0.000 0.307 135 I C -1.112 174.789 176.117 -0.360 0.000 1.053 135 I CA -0.670 60.415 61.300 -0.358 0.000 1.050 135 I CB 2.260 40.012 38.000 -0.413 0.000 1.239 135 I HN 0.677 nan 8.210 nan 0.000 0.439 136 N N 0.035 118.512 118.700 -0.373 0.000 2.509 136 N HA 0.313 5.053 4.740 -0.001 0.000 0.280 136 N C 0.387 175.766 175.510 -0.218 0.000 1.306 136 N CA -0.225 52.477 53.050 -0.580 0.000 0.782 136 N CB 1.054 39.041 38.487 -0.834 0.000 1.493 136 N HN 0.725 nan 8.380 nan 0.000 0.498 137 T N -3.245 111.334 114.554 0.041 0.000 3.077 137 T HA -0.059 4.290 4.350 -0.001 0.000 0.269 137 T C 0.530 175.248 174.700 0.030 0.000 1.146 137 T CA 1.128 63.301 62.100 0.122 0.000 1.091 137 T CB -0.450 68.552 68.868 0.224 0.000 0.892 137 T HN 0.672 nan 8.240 nan 0.000 0.533 138 E N 0.541 120.729 120.200 -0.020 0.000 2.474 138 E HA 0.354 4.704 4.350 -0.001 0.000 0.195 138 E C 1.429 178.017 176.600 -0.020 0.000 1.039 138 E CA 0.080 56.470 56.400 -0.017 0.000 0.881 138 E CB 0.094 29.779 29.700 -0.026 0.000 0.970 138 E HN 0.656 nan 8.360 nan 0.000 0.486 139 G N 1.096 109.885 108.800 -0.019 0.000 2.159 139 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.227 139 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.227 139 G C 0.227 175.188 174.900 0.103 0.000 0.986 139 G CA -0.004 45.111 45.100 0.024 0.000 0.651 139 G HN 0.418 nan 8.290 nan 0.000 0.523 140 A N -0.317 122.514 122.820 0.018 0.000 2.303 140 A HA 0.882 5.202 4.320 -0.001 0.000 0.317 140 A C -0.137 177.372 177.584 -0.124 0.000 1.149 140 A CA -0.189 51.835 52.037 -0.022 0.000 0.822 140 A CB 1.224 20.171 19.000 -0.089 0.000 1.131 140 A HN 1.381 nan 8.150 nan 0.000 0.493 141 I N 0.627 121.098 120.570 -0.165 0.000 2.647 141 I HA 0.584 4.753 4.170 -0.001 0.000 0.295 141 I C -0.975 175.018 176.117 -0.206 0.000 1.078 141 I CA -0.598 60.506 61.300 -0.327 0.000 1.048 141 I CB 1.846 39.490 38.000 -0.594 0.000 1.239 141 I HN 0.735 nan 8.210 nan 0.000 0.421 142 K N 6.749 127.027 120.400 -0.204 0.000 2.477 142 K HA 0.554 4.873 4.320 -0.001 0.000 0.255 142 K C -1.598 174.936 176.600 -0.111 0.000 0.952 142 K CA -0.837 55.373 56.287 -0.129 0.000 0.826 142 K CB 2.574 35.002 32.500 -0.119 0.000 1.331 142 K HN 0.455 nan 8.250 nan 0.000 0.437 143 L N 1.727 122.936 121.223 -0.023 0.000 2.326 143 L HA 0.558 4.898 4.340 -0.001 0.000 0.278 143 L C -0.104 176.800 176.870 0.056 0.000 1.092 143 L CA -0.349 54.514 54.840 0.040 0.000 0.810 143 L CB 1.273 43.491 42.059 0.265 0.000 1.153 143 L HN 0.724 nan 8.230 nan 0.000 0.439 144 A N 1.297 124.124 122.820 0.012 0.000 2.454 144 A HA 0.663 4.983 4.320 -0.001 0.000 0.302 144 A C -0.316 177.291 177.584 0.037 0.000 1.079 144 A CA -0.346 51.631 52.037 -0.100 0.000 0.731 144 A CB 1.299 20.156 19.000 -0.239 0.000 1.299 144 A HN 0.787 nan 8.150 nan 0.000 0.413 145 D N -1.440 118.887 120.400 -0.122 0.000 3.099 145 D HA -0.141 4.499 4.640 -0.001 0.000 0.213 145 D C -0.525 175.634 176.300 -0.235 0.000 1.121 145 D CA 1.137 55.093 54.000 -0.073 0.000 0.951 145 D CB -1.779 39.004 40.800 -0.029 0.000 1.102 145 D HN 0.415 nan 8.370 nan 0.000 0.423 146 F N 0.627 120.486 119.950 -0.152 0.000 2.518 146 F HA 0.424 4.951 4.527 -0.001 0.000 0.359 146 F C 2.001 177.763 175.800 -0.064 0.000 1.118 146 F CA 1.552 59.454 58.000 -0.163 0.000 1.287 146 F CB 0.782 39.821 39.000 0.065 0.000 1.132 146 F HN 0.150 nan 8.300 nan 0.000 0.587 147 G N 3.567 112.547 108.800 0.299 0.000 2.270 147 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.268 147 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.268 147 G C 1.039 176.006 174.900 0.111 0.000 0.982 147 G CA 0.733 45.960 45.100 0.212 0.000 0.628 147 G HN 0.589 nan 8.290 nan 0.000 0.544 148 L N 0.912 122.217 121.223 0.136 0.000 2.093 148 L HA 0.332 4.671 4.340 -0.001 0.000 0.208 148 L C 3.226 180.295 176.870 0.333 0.000 1.085 148 L CA 2.585 57.574 54.840 0.248 0.000 0.755 148 L CB -0.940 41.381 42.059 0.437 0.000 0.904 148 L HN 0.470 nan 8.230 nan 0.000 0.435 149 A N -0.299 122.715 122.820 0.323 0.000 1.865 149 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 149 A C 2.537 180.256 177.584 0.224 0.000 1.191 149 A CA 2.081 54.351 52.037 0.389 0.000 0.623 149 A CB -0.618 18.509 19.000 0.212 0.000 0.826 149 A HN 0.375 nan 8.150 nan 0.000 0.444 150 R N -0.313 120.256 120.500 0.115 0.000 2.070 150 R HA -0.129 4.210 4.340 -0.001 0.000 0.233 150 R C 2.333 178.594 176.300 -0.065 0.000 1.137 150 R CA 1.707 57.833 56.100 0.043 0.000 0.945 150 R CB -0.612 29.712 30.300 0.040 0.000 0.845 150 R HN 0.413 nan 8.270 nan 0.000 0.430 151 A N 0.295 123.011 122.820 -0.175 0.000 1.958 151 A HA -0.120 4.200 4.320 -0.001 0.000 0.221 151 A C 0.594 177.766 177.584 -0.686 0.000 1.178 151 A CA 1.285 53.045 52.037 -0.462 0.000 0.642 151 A CB -0.311 18.303 19.000 -0.643 0.000 0.816 151 A HN 0.298 nan 8.150 nan 0.000 0.453 165 T N 4.263 118.702 114.554 -0.192 0.000 2.907 165 T HA 0.512 4.861 4.350 -0.001 0.000 0.298 165 T C 0.432 175.058 174.700 -0.123 0.000 1.017 165 T CA 0.186 62.105 62.100 -0.302 0.000 1.118 165 T CB 0.610 69.187 68.868 -0.485 0.000 0.948 165 T HN 0.468 nan 8.240 nan 0.000 0.531 166 L N 4.088 125.281 121.223 -0.051 0.000 2.766 166 L HA 0.341 4.681 4.340 -0.001 0.000 0.242 166 L C 1.464 178.444 176.870 0.183 0.000 1.136 166 L CA -0.048 54.836 54.840 0.073 0.000 0.933 166 L CB -0.320 41.780 42.059 0.068 0.000 1.241 166 L HN 0.682 nan 8.230 nan 0.000 0.522 167 W N -0.077 121.120 121.300 -0.171 0.000 2.308 167 W HA -0.219 4.441 4.660 -0.001 0.000 0.301 167 W C 1.556 177.827 176.519 -0.414 0.000 1.220 167 W CA 0.951 58.069 57.345 -0.379 0.000 1.240 167 W CB -1.202 27.822 29.460 -0.726 0.000 1.142 167 W HN 0.235 nan 8.180 nan 0.000 0.521 168 Y N -0.760 119.759 120.300 0.365 0.000 2.571 168 Y HA 0.285 4.834 4.550 -0.001 0.000 0.275 168 Y C 1.098 177.197 175.900 0.331 0.000 1.179 168 Y CA -0.762 57.542 58.100 0.340 0.000 1.242 168 Y CB -0.650 37.937 38.460 0.211 0.000 1.126 168 Y HN -0.311 nan 8.280 nan 0.000 0.524 169 R N 1.840 122.512 120.500 0.285 0.000 2.347 169 R HA 0.535 4.874 4.340 -0.001 0.000 0.304 169 R C 0.221 176.454 176.300 -0.112 0.000 1.072 169 R CA -0.164 55.994 56.100 0.096 0.000 0.980 169 R CB 0.379 30.686 30.300 0.012 0.000 0.986 169 R HN 0.264 nan 8.270 nan 0.000 0.448 170 A N 6.603 129.230 122.820 -0.323 0.000 2.483 170 A HA 0.186 4.505 4.320 -0.001 0.000 0.238 170 A C -1.505 175.679 177.584 -0.667 0.000 1.070 170 A CA -1.159 50.330 52.037 -0.915 0.000 0.770 170 A CB 0.102 18.824 19.000 -0.464 0.000 1.008 170 A HN 0.792 nan 8.150 nan 0.000 0.497 171 P HA -0.220 nan 4.420 nan 0.000 0.218 171 P C 0.949 178.316 177.300 0.111 0.000 1.148 171 P CA 1.617 64.592 63.100 -0.208 0.000 0.822 171 P CB 0.080 31.782 31.700 0.004 0.000 0.784 172 E N 0.442 120.725 120.200 0.138 0.000 2.204 172 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 172 E C 2.154 178.801 176.600 0.078 0.000 0.989 172 E CA 0.805 57.386 56.400 0.302 0.000 0.824 172 E CB -1.078 28.831 29.700 0.347 0.000 0.756 172 E HN 0.326 nan 8.360 nan 0.000 0.477 173 I N 0.339 120.846 120.570 -0.105 0.000 2.353 173 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 173 I C 2.081 178.138 176.117 -0.101 0.000 1.119 173 I CA 0.388 61.557 61.300 -0.219 0.000 1.417 173 I CB -0.109 37.643 38.000 -0.414 0.000 1.078 173 I HN 0.056 nan 8.210 nan 0.000 0.421 174 L N 0.270 121.450 121.223 -0.072 0.000 2.141 174 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 174 L C 1.994 178.886 176.870 0.036 0.000 1.094 174 L CA 1.653 56.471 54.840 -0.037 0.000 0.763 174 L CB -0.699 41.322 42.059 -0.064 0.000 0.908 174 L HN 0.221 nan 8.230 nan 0.000 0.437 175 L N -0.869 120.407 121.223 0.089 0.000 2.645 175 L HA 0.193 4.533 4.340 -0.001 0.000 0.234 175 L C 1.402 178.324 176.870 0.088 0.000 1.165 175 L CA 0.506 55.425 54.840 0.132 0.000 0.944 175 L CB -0.715 41.430 42.059 0.143 0.000 1.149 175 L HN 0.494 nan 8.230 nan 0.000 0.446 176 G N -0.540 108.295 108.800 0.058 0.000 2.179 176 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 176 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 176 G C 0.480 175.415 174.900 0.057 0.000 0.977 176 G CA 0.115 45.242 45.100 0.046 0.000 0.641 176 G HN 0.428 nan 8.290 nan 0.000 0.533 177 C N 2.509 121.865 119.300 0.094 0.000 2.633 177 C HA 0.513 4.973 4.460 -0.001 0.000 0.415 177 C C 2.129 177.219 174.990 0.168 0.000 1.393 177 C CA 0.554 59.654 59.018 0.136 0.000 1.700 177 C CB 0.205 28.072 27.740 0.211 0.000 2.541 177 C HN 0.578 nan 8.230 nan 0.000 0.603 178 K N 4.198 124.599 120.400 0.002 0.000 2.262 178 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 178 K C -0.134 176.200 176.600 -0.442 0.000 1.049 178 K CA 1.249 57.411 56.287 -0.208 0.000 0.979 178 K CB -0.160 32.035 32.500 -0.508 0.000 0.773 178 K HN 0.800 nan 8.250 nan 0.000 0.474 179 Y N 2.526 122.837 120.300 0.018 0.000 2.696 179 Y HA 0.208 4.757 4.550 -0.001 0.000 0.378 179 Y C -0.208 175.630 175.900 -0.103 0.000 1.012 179 Y CA -2.177 55.846 58.100 -0.129 0.000 1.396 179 Y CB -0.724 37.705 38.460 -0.052 0.000 1.415 179 Y HN -0.028 nan 8.280 nan 0.000 0.569 180 Y N -1.171 119.208 120.300 0.132 0.000 2.379 180 Y HA 0.360 4.909 4.550 -0.001 0.000 0.354 180 Y C 0.994 176.957 175.900 0.106 0.000 1.269 180 Y CA -1.005 57.164 58.100 0.114 0.000 1.532 180 Y CB -0.059 38.452 38.460 0.084 0.000 1.371 180 Y HN 0.226 nan 8.280 nan 0.000 0.666 181 S N -1.292 114.535 115.700 0.211 0.000 2.721 181 S HA 0.318 4.787 4.470 -0.001 0.000 0.296 181 S C 1.079 175.734 174.600 0.091 0.000 1.093 181 S CA -0.164 58.095 58.200 0.098 0.000 0.959 181 S CB 0.613 63.851 63.200 0.064 0.000 1.301 181 S HN 0.892 nan 8.310 nan 0.000 0.550 182 T N -1.868 112.649 114.554 -0.061 0.000 2.995 182 T HA 0.096 4.445 4.350 -0.001 0.000 0.269 182 T C 1.934 176.566 174.700 -0.113 0.000 1.091 182 T CA 0.933 62.858 62.100 -0.291 0.000 1.128 182 T CB -1.032 67.257 68.868 -0.965 0.000 0.891 182 T HN 0.894 nan 8.240 nan 0.000 0.492 183 A N 1.915 124.736 122.820 0.002 0.000 2.076 183 A HA 0.031 4.351 4.320 -0.001 0.000 0.220 183 A C 2.630 180.326 177.584 0.187 0.000 1.160 183 A CA 1.684 53.784 52.037 0.106 0.000 0.653 183 A CB -1.136 17.923 19.000 0.099 0.000 0.801 183 A HN 0.834 nan 8.150 nan 0.000 0.455 184 V N -2.398 117.624 119.914 0.181 0.000 2.515 184 V HA -0.173 3.947 4.120 -0.001 0.000 0.250 184 V C 1.673 177.919 176.094 0.254 0.000 1.058 184 V CA 2.232 64.647 62.300 0.191 0.000 1.064 184 V CB -0.700 31.210 31.823 0.145 0.000 0.675 184 V HN 0.387 nan 8.190 nan 0.000 0.461 185 D N 0.734 121.287 120.400 0.256 0.000 2.123 185 D HA -0.034 4.605 4.640 -0.001 0.000 0.200 185 D C 2.260 178.713 176.300 0.255 0.000 0.976 185 D CA 1.382 55.537 54.000 0.259 0.000 0.831 185 D CB -0.099 40.921 40.800 0.367 0.000 0.974 185 D HN 0.395 nan 8.370 nan 0.000 0.469 186 I N 0.689 121.428 120.570 0.281 0.000 2.264 186 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 186 I C 2.338 178.592 176.117 0.228 0.000 1.111 186 I CA 0.802 62.239 61.300 0.228 0.000 1.382 186 I CB -0.966 37.159 38.000 0.208 0.000 1.060 186 I HN 0.286 nan 8.210 nan 0.000 0.418 187 W N 2.056 123.421 121.300 0.108 0.000 2.379 187 W HA -0.196 4.463 4.660 -0.001 0.000 0.307 187 W C 2.589 179.198 176.519 0.149 0.000 1.200 187 W CA 1.744 59.158 57.345 0.114 0.000 1.297 187 W CB -0.462 29.058 29.460 0.100 0.000 1.140 187 W HN 0.085 nan 8.180 nan 0.000 0.507 188 S N 1.465 117.437 115.700 0.454 0.000 2.365 188 S HA -0.259 4.211 4.470 -0.001 0.000 0.225 188 S C 1.742 176.445 174.600 0.171 0.000 1.039 188 S CA 1.746 60.158 58.200 0.353 0.000 1.033 188 S CB -1.013 62.326 63.200 0.232 0.000 0.887 188 S HN 0.249 nan 8.310 nan 0.000 0.447 189 L N 2.069 123.356 121.223 0.106 0.000 2.083 189 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 189 L C 2.254 179.182 176.870 0.096 0.000 1.083 189 L CA 1.941 56.819 54.840 0.062 0.000 0.752 189 L CB -1.371 40.721 42.059 0.054 0.000 0.899 189 L HN 0.319 nan 8.230 nan 0.000 0.433 190 G N -1.579 107.255 108.800 0.057 0.000 2.422 190 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 190 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 190 G C 1.599 176.485 174.900 -0.023 0.000 1.146 190 G CA 0.950 46.070 45.100 0.033 0.000 0.769 190 G HN 0.524 nan 8.290 nan 0.000 0.547 191 C N 0.363 119.636 119.300 -0.045 0.000 2.440 191 C HA 0.095 4.554 4.460 -0.001 0.000 0.278 191 C C 2.817 177.889 174.990 0.137 0.000 1.295 191 C CA 0.342 59.362 59.018 0.002 0.000 1.738 191 C CB -0.866 27.018 27.740 0.240 0.000 1.987 191 C HN 0.470 nan 8.230 nan 0.000 0.492 192 I N -0.026 120.653 120.570 0.182 0.000 2.353 192 I HA -0.139 4.031 4.170 -0.001 0.000 0.248 192 I C 2.431 178.648 176.117 0.167 0.000 1.119 192 I CA 1.233 62.614 61.300 0.134 0.000 1.417 192 I CB -0.599 37.388 38.000 -0.020 0.000 1.078 192 I HN 0.237 nan 8.210 nan 0.000 0.421 193 F N 2.582 122.531 119.950 -0.003 0.000 2.095 193 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 193 F C 2.461 178.237 175.800 -0.040 0.000 1.104 193 F CA 1.396 59.398 58.000 0.003 0.000 1.232 193 F CB -0.803 38.189 39.000 -0.013 0.000 0.987 193 F HN 0.015 nan 8.300 nan 0.000 0.475 194 A N -0.074 122.595 122.820 -0.252 0.000 1.902 194 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 194 A C 2.289 179.722 177.584 -0.251 0.000 1.181 194 A CA 1.696 53.477 52.037 -0.427 0.000 0.623 194 A CB -1.108 17.625 19.000 -0.445 0.000 0.818 194 A HN 0.568 nan 8.150 nan 0.000 0.443 195 E N -0.614 119.514 120.200 -0.118 0.000 2.058 195 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 195 E C 2.086 178.670 176.600 -0.028 0.000 0.997 195 E CA 1.597 57.965 56.400 -0.052 0.000 0.801 195 E CB -0.210 29.537 29.700 0.079 0.000 0.746 195 E HN 0.660 nan 8.360 nan 0.000 0.450 196 M N -0.134 119.483 119.600 0.027 0.000 2.108 196 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 196 M C 2.321 178.623 176.300 0.003 0.000 1.066 196 M CA 1.111 56.445 55.300 0.057 0.000 1.107 196 M CB -0.082 32.619 32.600 0.168 0.000 1.356 196 M HN 0.099 nan 8.290 nan 0.000 0.406 197 V N 0.087 119.966 119.914 -0.059 0.000 2.358 197 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 197 V C 2.496 178.521 176.094 -0.116 0.000 1.047 197 V CA 2.302 64.539 62.300 -0.105 0.000 1.035 197 V CB -1.018 30.652 31.823 -0.254 0.000 0.658 197 V HN 0.646 nan 8.190 nan 0.000 0.452 198 T N -3.516 110.950 114.554 -0.146 0.000 3.044 198 T HA 0.084 4.434 4.350 -0.001 0.000 0.250 198 T C 1.075 175.713 174.700 -0.104 0.000 1.081 198 T CA 0.093 62.110 62.100 -0.138 0.000 1.040 198 T CB -0.080 68.677 68.868 -0.184 0.000 0.962 198 T HN 0.439 nan 8.240 nan 0.000 0.506 199 R N -0.086 120.365 120.500 -0.081 0.000 3.770 199 R HA -0.121 4.218 4.340 -0.001 0.000 0.305 199 R C -0.068 176.195 176.300 -0.062 0.000 1.184 199 R CA 0.695 56.760 56.100 -0.059 0.000 0.823 199 R CB -1.681 28.585 30.300 -0.057 0.000 1.285 199 R HN 0.571 nan 8.270 nan 0.000 0.499 200 R N -0.319 120.128 120.500 -0.088 0.000 2.566 200 R HA 0.520 4.859 4.340 -0.001 0.000 0.271 200 R C -1.071 175.132 176.300 -0.161 0.000 1.071 200 R CA 0.089 56.121 56.100 -0.114 0.000 0.915 200 R CB 1.475 31.691 30.300 -0.140 0.000 1.228 200 R HN 0.171 nan 8.270 nan 0.000 0.449 201 A N 4.212 126.916 122.820 -0.193 0.000 2.540 201 A HA 0.045 4.365 4.320 -0.001 0.000 0.239 201 A C 1.068 178.398 177.584 -0.424 0.000 1.061 201 A CA -0.056 51.803 52.037 -0.296 0.000 0.758 201 A CB 0.185 18.807 19.000 -0.630 0.000 0.991 201 A HN 0.902 nan 8.150 nan 0.000 0.502 202 L N 1.359 122.298 121.223 -0.473 0.000 1.988 202 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 202 L C 0.045 176.405 176.870 -0.849 0.000 1.071 202 L CA 1.395 55.777 54.840 -0.763 0.000 0.744 202 L CB -0.118 41.338 42.059 -1.006 0.000 0.893 202 L HN 0.740 nan 8.230 nan 0.000 0.433 203 F N 0.656 120.405 119.950 -0.336 0.000 2.449 203 F HA 0.325 4.852 4.527 -0.000 0.000 0.344 203 F C -2.093 173.343 175.800 -0.607 0.000 1.180 203 F CA -3.091 54.704 58.000 -0.343 0.000 1.209 203 F CB 0.187 39.097 39.000 -0.150 0.000 1.440 203 F HN -0.022 nan 8.300 nan 0.000 0.526 204 P HA 0.166 nan 4.420 nan 0.000 0.238 204 P C 0.450 177.343 177.300 -0.678 0.000 1.794 204 P CA 0.295 62.450 63.100 -1.574 0.000 1.088 204 P CB 0.610 31.434 31.700 -1.460 0.000 1.923 205 G N 2.348 110.975 108.800 -0.289 0.000 2.448 205 G HA2 0.282 4.241 3.960 -0.001 0.000 0.285 205 G HA3 0.282 4.241 3.960 -0.001 0.000 0.285 205 G C 0.380 175.398 174.900 0.197 0.000 1.176 205 G CA -0.496 44.601 45.100 -0.006 0.000 0.852 205 G HN 0.409 nan 8.290 nan 0.000 0.530 206 D N -1.680 118.776 120.400 0.093 0.000 2.535 206 D HA 0.152 4.791 4.640 -0.001 0.000 0.229 206 D C 0.321 176.640 176.300 0.031 0.000 1.238 206 D CA 0.168 54.230 54.000 0.104 0.000 0.824 206 D CB 0.163 41.012 40.800 0.083 0.000 1.045 206 D HN 0.514 nan 8.370 nan 0.000 0.500 207 S N -1.502 114.197 115.700 -0.002 0.000 2.586 207 S HA 0.171 4.641 4.470 -0.001 0.000 0.277 207 S C 0.465 175.020 174.600 -0.075 0.000 1.131 207 S CA -0.760 57.416 58.200 -0.040 0.000 0.848 207 S CB 1.500 64.665 63.200 -0.059 0.000 1.091 207 S HN -0.120 nan 8.310 nan 0.000 0.453 208 E N 0.027 120.176 120.200 -0.085 0.000 2.171 208 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 208 E C 1.433 177.910 176.600 -0.206 0.000 0.997 208 E CA 1.564 57.896 56.400 -0.113 0.000 0.810 208 E CB -0.209 29.439 29.700 -0.087 0.000 0.738 208 E HN 0.580 nan 8.360 nan 0.000 0.467 209 I N 1.112 121.521 120.570 -0.269 0.000 2.584 209 I HA -0.160 4.010 4.170 -0.001 0.000 0.255 209 I C 1.805 177.554 176.117 -0.613 0.000 1.145 209 I CA 1.205 62.192 61.300 -0.522 0.000 1.462 209 I CB 0.020 37.709 38.000 -0.519 0.000 1.102 209 I HN -0.073 nan 8.210 nan 0.000 0.433 210 D N -0.576 119.623 120.400 -0.334 0.000 2.144 210 D HA -0.251 4.388 4.640 -0.001 0.000 0.200 210 D C 2.115 178.292 176.300 -0.205 0.000 0.978 210 D CA 1.057 54.924 54.000 -0.222 0.000 0.833 210 D CB 0.034 40.764 40.800 -0.117 0.000 0.961 210 D HN 0.283 nan 8.370 nan 0.000 0.470 211 Q N -0.233 119.454 119.800 -0.188 0.000 2.020 211 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 211 Q C 1.995 177.834 176.000 -0.268 0.000 0.982 211 Q CA 1.107 56.817 55.803 -0.154 0.000 0.838 211 Q CB -0.737 27.952 28.738 -0.081 0.000 0.899 211 Q HN 0.339 nan 8.270 nan 0.000 0.423 212 L N -0.380 120.626 121.223 -0.362 0.000 2.012 212 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 212 L C 1.991 178.412 176.870 -0.748 0.000 1.073 212 L CA 1.763 56.262 54.840 -0.569 0.000 0.748 212 L CB -0.856 40.836 42.059 -0.612 0.000 0.891 212 L HN 0.285 nan 8.230 nan 0.000 0.431 213 F N -0.353 119.141 119.950 -0.760 0.000 2.365 213 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 213 F C 2.588 178.000 175.800 -0.648 0.000 1.090 213 F CA 0.692 58.270 58.000 -0.703 0.000 1.408 213 F CB -0.901 37.857 39.000 -0.403 0.000 1.060 213 F HN 0.139 nan 8.300 nan 0.000 0.534 214 R N -0.017 120.313 120.500 -0.284 0.000 2.090 214 R HA -0.064 4.275 4.340 -0.001 0.000 0.228 214 R C 2.241 178.371 176.300 -0.283 0.000 1.110 214 R CA 1.100 57.059 56.100 -0.236 0.000 0.973 214 R CB -0.299 29.932 30.300 -0.116 0.000 0.869 214 R HN 0.250 nan 8.270 nan 0.000 0.440 215 I N 0.030 120.303 120.570 -0.494 0.000 2.202 215 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 215 I C 1.761 177.916 176.117 0.064 0.000 1.091 215 I CA 1.091 62.007 61.300 -0.639 0.000 1.368 215 I CB -0.305 37.440 38.000 -0.425 0.000 1.058 215 I HN 0.035 nan 8.210 nan 0.000 0.410 216 F N 1.579 121.488 119.950 -0.069 0.000 2.126 216 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 216 F C 2.708 178.478 175.800 -0.050 0.000 1.096 216 F CA 1.289 59.332 58.000 0.072 0.000 1.255 216 F CB -1.292 37.787 39.000 0.132 0.000 0.997 216 F HN 0.011 nan 8.300 nan 0.000 0.479 217 R N -0.731 119.609 120.500 -0.267 0.000 2.096 217 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 217 R C 2.084 178.343 176.300 -0.069 0.000 1.127 217 R CA 1.924 57.758 56.100 -0.444 0.000 0.968 217 R CB -0.742 29.135 30.300 -0.704 0.000 0.861 217 R HN 0.205 nan 8.270 nan 0.000 0.440 218 T N 0.297 114.873 114.554 0.036 0.000 2.939 218 T HA 0.048 4.398 4.350 -0.001 0.000 0.254 218 T C 1.098 175.901 174.700 0.172 0.000 1.041 218 T CA 0.746 62.916 62.100 0.117 0.000 1.142 218 T CB 0.172 69.196 68.868 0.260 0.000 0.874 218 T HN -0.011 nan 8.240 nan 0.000 0.452 219 L N 0.415 121.784 121.223 0.243 0.000 2.640 219 L HA 0.468 4.808 4.340 -0.001 0.000 0.230 219 L C 1.125 178.229 176.870 0.391 0.000 1.123 219 L CA 0.085 55.108 54.840 0.306 0.000 0.900 219 L CB -0.687 41.513 42.059 0.234 0.000 1.146 219 L HN 0.357 nan 8.230 nan 0.000 0.484 220 G N -0.428 108.574 108.800 0.337 0.000 2.767 220 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 220 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 220 G C -0.099 174.916 174.900 0.192 0.000 1.213 220 G CA -0.538 44.732 45.100 0.284 0.000 0.803 220 G HN -0.021 nan 8.290 nan 0.000 0.603 221 T N 5.021 119.601 114.554 0.043 0.000 2.902 221 T HA 0.436 4.785 4.350 -0.001 0.000 0.301 221 T C -1.158 173.267 174.700 -0.459 0.000 1.012 221 T CA 0.459 62.310 62.100 -0.416 0.000 1.151 221 T CB 1.034 69.745 68.868 -0.262 0.000 0.946 221 T HN 0.666 nan 8.240 nan 0.000 0.542 222 P HA 0.350 nan 4.420 nan 0.000 0.277 222 P C -1.073 176.026 177.300 -0.335 0.000 1.240 222 P CA -0.486 62.242 63.100 -0.620 0.000 0.798 222 P CB 0.929 32.098 31.700 -0.885 0.000 0.979 223 D N -0.543 119.740 120.400 -0.195 0.000 2.636 223 D HA 0.184 4.824 4.640 -0.001 0.000 0.275 223 D C 0.812 177.040 176.300 -0.119 0.000 1.130 223 D CA -0.652 53.250 54.000 -0.162 0.000 1.031 223 D CB 0.160 40.907 40.800 -0.089 0.000 1.451 223 D HN 0.084 nan 8.370 nan 0.000 0.505 224 E N -0.388 119.738 120.200 -0.122 0.000 2.267 224 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 224 E C 1.901 178.497 176.600 -0.007 0.000 0.998 224 E CA 0.539 56.892 56.400 -0.078 0.000 0.830 224 E CB -0.134 29.518 29.700 -0.079 0.000 0.751 224 E HN 0.368 nan 8.360 nan 0.000 0.491 225 V N 0.904 120.816 119.914 -0.003 0.000 2.255 225 V HA -0.199 3.920 4.120 -0.001 0.000 0.243 225 V C 2.574 178.695 176.094 0.045 0.000 1.038 225 V CA 1.813 64.123 62.300 0.017 0.000 1.008 225 V CB -0.599 31.229 31.823 0.009 0.000 0.645 225 V HN 0.231 nan 8.190 nan 0.000 0.449 226 V N -4.506 115.445 119.914 0.063 0.000 2.951 226 V HA 0.024 4.143 4.120 -0.001 0.000 0.255 226 V C 0.914 177.116 176.094 0.182 0.000 1.088 226 V CA 0.653 63.010 62.300 0.096 0.000 1.109 226 V CB -0.150 31.750 31.823 0.127 0.000 0.724 226 V HN 0.610 nan 8.190 nan 0.000 0.471 227 W N 3.639 124.909 121.300 -0.050 0.000 2.162 227 W HA 0.528 5.188 4.660 -0.001 0.000 0.292 227 W C -3.087 173.390 176.519 -0.070 0.000 0.998 227 W CA -3.255 54.066 57.345 -0.040 0.000 1.570 227 W CB 0.836 30.254 29.460 -0.069 0.000 1.644 227 W HN 0.117 nan 8.180 nan 0.000 0.360 228 P HA 0.150 nan 4.420 nan 0.000 0.258 228 P C 0.947 178.276 177.300 0.050 0.000 1.187 228 P CA 1.981 65.137 63.100 0.093 0.000 0.767 228 P CB 0.583 32.337 31.700 0.091 0.000 0.770 229 G N 2.368 111.100 108.800 -0.113 0.000 2.218 229 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 229 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 229 G C 0.791 175.449 174.900 -0.404 0.000 0.994 229 G CA 0.048 45.047 45.100 -0.169 0.000 0.637 229 G HN 0.476 nan 8.290 nan 0.000 0.505 230 V N 2.099 121.582 119.914 -0.718 0.000 2.490 230 V HA -0.075 4.044 4.120 -0.001 0.000 0.250 230 V C 2.931 178.467 176.094 -0.930 0.000 1.061 230 V CA 3.826 65.448 62.300 -1.130 0.000 1.064 230 V CB -0.481 30.546 31.823 -1.327 0.000 0.670 230 V HN 1.113 nan 8.190 nan 0.000 0.461 231 T N -3.087 110.972 114.554 -0.825 0.000 3.163 231 T HA 0.009 4.358 4.350 -0.001 0.000 0.260 231 T C 1.208 175.736 174.700 -0.286 0.000 1.156 231 T CA 1.167 62.740 62.100 -0.878 0.000 1.072 231 T CB -0.166 68.408 68.868 -0.489 0.000 0.937 231 T HN 0.493 nan 8.240 nan 0.000 0.528 232 S N 0.415 115.980 115.700 -0.225 0.000 2.749 232 S HA 0.442 4.912 4.470 -0.001 0.000 0.246 232 S C 0.226 174.789 174.600 -0.062 0.000 1.023 232 S CA -0.622 57.530 58.200 -0.080 0.000 1.012 232 S CB -0.071 63.089 63.200 -0.066 0.000 0.942 232 S HN 0.458 nan 8.310 nan 0.000 0.531 233 M N 2.087 121.626 119.600 -0.101 0.000 2.243 233 M HA 0.192 4.671 4.480 -0.001 0.000 0.341 233 M C -1.582 174.729 176.300 0.019 0.000 1.130 233 M CA -1.916 53.350 55.300 -0.056 0.000 1.162 233 M CB 0.178 32.707 32.600 -0.119 0.000 1.497 233 M HN -0.106 nan 8.290 nan 0.000 0.456 234 P HA -0.226 nan 4.420 nan 0.000 0.219 234 P C 0.086 177.402 177.300 0.027 0.000 1.158 234 P CA 1.549 64.663 63.100 0.023 0.000 0.895 234 P CB 0.122 31.835 31.700 0.021 0.000 0.792 235 D N -3.934 116.500 120.400 0.057 0.000 2.395 235 D HA 0.035 4.675 4.640 -0.001 0.000 0.213 235 D C 0.243 176.583 176.300 0.067 0.000 1.110 235 D CA -0.284 53.748 54.000 0.054 0.000 0.835 235 D CB -0.371 40.470 40.800 0.069 0.000 0.965 235 D HN 0.229 nan 8.370 nan 0.000 0.505 236 Y N 2.582 122.861 120.300 -0.035 0.000 2.425 236 Y HA 0.130 4.679 4.550 -0.001 0.000 0.331 236 Y C -0.059 175.588 175.900 -0.422 0.000 1.157 236 Y CA -0.048 57.995 58.100 -0.095 0.000 1.372 236 Y CB 0.528 38.959 38.460 -0.049 0.000 1.253 236 Y HN -0.375 nan 8.280 nan 0.000 0.536 237 K N 7.763 127.035 120.400 -1.880 0.000 2.376 237 K HA 0.270 4.590 4.320 -0.001 0.000 0.257 237 K C -2.413 173.307 176.600 -1.465 0.000 0.939 237 K CA -1.985 53.448 56.287 -1.423 0.000 0.809 237 K CB 1.654 33.439 32.500 -1.192 0.000 1.121 237 K HN 0.395 nan 8.250 nan 0.000 0.425 238 P HA -0.126 nan 4.420 nan 0.000 0.228 238 P C 0.890 178.036 177.300 -0.256 0.000 1.151 238 P CA 0.978 63.837 63.100 -0.400 0.000 0.770 238 P CB 0.257 31.879 31.700 -0.131 0.000 0.786 239 S N -2.366 113.159 115.700 -0.290 0.000 2.607 239 S HA 0.010 4.480 4.470 -0.001 0.000 0.224 239 S C 0.580 175.181 174.600 0.002 0.000 0.969 239 S CA -0.245 57.878 58.200 -0.128 0.000 0.927 239 S CB -1.127 62.008 63.200 -0.109 0.000 0.772 239 S HN -0.142 nan 8.310 nan 0.000 0.533 240 F N 3.730 123.581 119.950 -0.165 0.000 2.602 240 F HA 0.354 4.880 4.527 -0.000 0.000 0.385 240 F C -1.835 173.807 175.800 -0.263 0.000 1.063 240 F CA -2.643 55.296 58.000 -0.102 0.000 1.233 240 F CB -0.690 38.309 39.000 -0.000 0.000 1.067 240 F HN 0.086 nan 8.300 nan 0.000 0.564 241 P HA -0.013 nan 4.420 nan 0.000 0.269 241 P C -0.672 176.200 177.300 -0.715 0.000 1.217 241 P CA -0.214 62.427 63.100 -0.766 0.000 0.783 241 P CB 0.446 31.215 31.700 -1.550 0.000 0.898 242 K N 2.782 122.805 120.400 -0.628 0.000 2.354 242 K HA 0.174 4.493 4.320 -0.001 0.000 0.257 242 K C -1.098 175.291 176.600 -0.352 0.000 1.062 242 K CA -0.472 55.600 56.287 -0.359 0.000 0.971 242 K CB 0.334 32.712 32.500 -0.203 0.000 1.305 242 K HN 0.403 nan 8.250 nan 0.000 0.449 243 W N 2.235 123.504 121.300 -0.051 0.000 2.512 243 W HA 0.452 5.111 4.660 -0.001 0.000 0.335 243 W C 0.179 176.703 176.519 0.009 0.000 1.088 243 W CA -0.983 56.355 57.345 -0.012 0.000 1.236 243 W CB 1.607 31.076 29.460 0.015 0.000 1.307 243 W HN 0.574 nan 8.180 nan 0.000 0.567 244 A N 2.962 125.939 122.820 0.262 0.000 2.286 244 A HA 0.493 4.812 4.320 -0.001 0.000 0.286 244 A C 0.074 177.771 177.584 0.187 0.000 1.097 244 A CA -0.639 51.501 52.037 0.172 0.000 0.821 244 A CB 0.531 19.605 19.000 0.124 0.000 1.076 244 A HN 0.665 nan 8.150 nan 0.000 0.490 245 R N 1.124 121.723 120.500 0.164 0.000 2.340 245 R HA 0.211 4.551 4.340 -0.001 0.000 0.300 245 R C -0.573 175.817 176.300 0.150 0.000 1.069 245 R CA -0.398 55.810 56.100 0.181 0.000 0.984 245 R CB 0.397 30.813 30.300 0.193 0.000 1.003 245 R HN 0.762 nan 8.270 nan 0.000 0.459 246 Q N 1.871 121.757 119.800 0.144 0.000 2.260 246 Q HA 0.083 4.423 4.340 -0.001 0.000 0.238 246 Q C -0.573 175.518 176.000 0.153 0.000 0.948 246 Q CA -0.076 55.791 55.803 0.108 0.000 0.895 246 Q CB 1.026 29.797 28.738 0.054 0.000 1.218 246 Q HN 0.647 nan 8.270 nan 0.000 0.470 247 D N 0.398 120.873 120.400 0.126 0.000 2.255 247 D HA 0.048 4.688 4.640 -0.001 0.000 0.249 247 D C 0.294 176.715 176.300 0.202 0.000 1.078 247 D CA -0.283 53.819 54.000 0.170 0.000 0.896 247 D CB 0.611 41.468 40.800 0.096 0.000 1.194 247 D HN 0.261 nan 8.370 nan 0.000 0.429 248 F N 1.442 121.369 119.950 -0.038 0.000 2.333 248 F HA -0.172 4.354 4.527 -0.001 0.000 0.300 248 F C 2.729 178.477 175.800 -0.086 0.000 1.083 248 F CA 0.817 58.771 58.000 -0.076 0.000 1.395 248 F CB -0.554 38.392 39.000 -0.091 0.000 1.056 248 F HN 0.381 nan 8.300 nan 0.000 0.529 249 S N -0.514 115.248 115.700 0.104 0.000 2.423 249 S HA -0.217 4.252 4.470 -0.001 0.000 0.231 249 S C 2.020 176.609 174.600 -0.019 0.000 1.014 249 S CA 1.159 59.376 58.200 0.028 0.000 0.965 249 S CB -0.465 62.752 63.200 0.028 0.000 0.785 249 S HN 0.508 nan 8.310 nan 0.000 0.495 250 K N 0.799 121.185 120.400 -0.024 0.000 2.284 250 K HA 0.136 4.455 4.320 -0.001 0.000 0.198 250 K C 1.658 178.189 176.600 -0.115 0.000 1.048 250 K CA 0.769 57.023 56.287 -0.055 0.000 0.987 250 K CB 0.065 32.546 32.500 -0.032 0.000 0.800 250 K HN 0.349 nan 8.250 nan 0.000 0.486 251 V N 1.047 120.857 119.914 -0.173 0.000 2.446 251 V HA -0.084 4.036 4.120 -0.001 0.000 0.244 251 V C 1.577 177.481 176.094 -0.317 0.000 1.039 251 V CA 1.184 63.306 62.300 -0.296 0.000 1.045 251 V CB 0.709 32.229 31.823 -0.505 0.000 0.681 251 V HN 0.312 nan 8.190 nan 0.000 0.459 252 V N -2.061 117.684 119.914 -0.281 0.000 2.838 252 V HA 0.442 4.561 4.120 -0.001 0.000 0.363 252 V C -2.347 173.637 176.094 -0.183 0.000 1.324 252 V CA -1.650 60.487 62.300 -0.272 0.000 1.220 252 V CB 0.001 31.606 31.823 -0.363 0.000 1.328 252 V HN 0.325 nan 8.190 nan 0.000 0.595 253 P HA 0.330 nan 4.420 nan 0.000 0.274 253 P C -2.472 174.769 177.300 -0.098 0.000 1.237 253 P CA -1.160 61.886 63.100 -0.091 0.000 0.793 253 P CB 0.970 32.630 31.700 -0.067 0.000 0.977 254 P HA 0.220 nan 4.420 nan 0.000 0.206 254 P C -0.518 176.760 177.300 -0.037 0.000 1.854 254 P CA -0.438 62.635 63.100 -0.045 0.000 0.969 254 P CB -0.074 31.609 31.700 -0.029 0.000 1.843 255 L N 2.642 123.824 121.223 -0.068 0.000 2.290 255 L HA 0.258 4.598 4.340 -0.001 0.000 0.284 255 L C 0.291 177.149 176.870 -0.020 0.000 1.078 255 L CA -0.221 54.581 54.840 -0.063 0.000 0.815 255 L CB 0.271 42.221 42.059 -0.182 0.000 1.162 255 L HN 0.080 nan 8.230 nan 0.000 0.435 256 D N 2.120 122.545 120.400 0.041 0.000 2.369 256 D HA -0.021 4.619 4.640 -0.001 0.000 0.241 256 D C 0.797 177.113 176.300 0.026 0.000 1.271 256 D CA -0.107 53.925 54.000 0.053 0.000 0.942 256 D CB 0.494 41.358 40.800 0.108 0.000 1.129 256 D HN 0.600 nan 8.370 nan 0.000 0.476 257 E N -0.550 119.671 120.200 0.035 0.000 2.085 257 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 257 E C 1.247 177.863 176.600 0.028 0.000 0.994 257 E CA 1.429 57.841 56.400 0.021 0.000 0.801 257 E CB -0.303 29.412 29.700 0.025 0.000 0.743 257 E HN 0.465 nan 8.360 nan 0.000 0.453 258 D N -0.918 119.538 120.400 0.094 0.000 2.144 258 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 258 D C 1.792 178.033 176.300 -0.099 0.000 0.984 258 D CA 1.361 55.467 54.000 0.177 0.000 0.834 258 D CB -0.423 40.581 40.800 0.340 0.000 0.955 258 D HN 0.367 nan 8.370 nan 0.000 0.465 259 G N 0.809 109.408 108.800 -0.335 0.000 2.404 259 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 259 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 259 G C 1.755 176.428 174.900 -0.379 0.000 1.174 259 G CA 0.218 44.799 45.100 -0.866 0.000 0.780 259 G HN 0.209 nan 8.290 nan 0.000 0.537 260 R N 0.233 120.622 120.500 -0.185 0.000 2.096 260 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 260 R C 2.906 179.123 176.300 -0.139 0.000 1.127 260 R CA 1.283 57.352 56.100 -0.052 0.000 0.968 260 R CB -0.399 29.911 30.300 0.018 0.000 0.861 260 R HN 0.414 nan 8.270 nan 0.000 0.440 261 S N 0.982 116.608 115.700 -0.125 0.000 2.356 261 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 261 S C 1.895 176.424 174.600 -0.118 0.000 1.032 261 S CA 1.121 59.273 58.200 -0.079 0.000 1.005 261 S CB -0.150 63.112 63.200 0.103 0.000 0.867 261 S HN 0.236 nan 8.310 nan 0.000 0.449 262 L N 1.536 122.562 121.223 -0.327 0.000 2.005 262 L HA 0.092 4.431 4.340 -0.001 0.000 0.207 262 L C 2.212 178.950 176.870 -0.220 0.000 1.072 262 L CA 1.931 56.448 54.840 -0.539 0.000 0.744 262 L CB -1.189 40.309 42.059 -0.935 0.000 0.895 262 L HN 0.451 nan 8.230 nan 0.000 0.433 263 L N -0.468 120.708 121.223 -0.078 0.000 1.997 263 L HA -0.266 4.073 4.340 -0.001 0.000 0.216 263 L C 2.746 179.635 176.870 0.032 0.000 1.074 263 L CA 2.363 57.247 54.840 0.073 0.000 0.763 263 L CB -1.284 40.838 42.059 0.104 0.000 0.890 263 L HN 0.550 nan 8.230 nan 0.000 0.434 264 S N -1.400 114.237 115.700 -0.105 0.000 2.402 264 S HA -0.274 4.195 4.470 -0.001 0.000 0.233 264 S C 1.933 176.255 174.600 -0.463 0.000 1.030 264 S CA 1.771 59.739 58.200 -0.385 0.000 1.003 264 S CB -0.310 62.322 63.200 -0.946 0.000 0.813 264 S HN 0.739 nan 8.310 nan 0.000 0.477 265 Q N -0.501 119.001 119.800 -0.496 0.000 2.245 265 Q HA 0.142 4.482 4.340 -0.001 0.000 0.201 265 Q C 2.146 177.896 176.000 -0.417 0.000 0.955 265 Q CA 1.035 56.384 55.803 -0.757 0.000 0.870 265 Q CB -0.109 28.445 28.738 -0.308 0.000 0.945 265 Q HN 0.594 nan 8.270 nan 0.000 0.461 266 M N -0.329 119.146 119.600 -0.209 0.000 2.419 266 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 266 M C 0.594 176.828 176.300 -0.109 0.000 1.082 266 M CA 0.745 55.995 55.300 -0.084 0.000 1.119 266 M CB 0.411 32.987 32.600 -0.039 0.000 1.398 266 M HN 0.100 nan 8.290 nan 0.000 0.453 267 L N -0.935 120.168 121.223 -0.200 0.000 2.741 267 L HA 0.186 4.525 4.340 -0.001 0.000 0.237 267 L C 0.022 176.903 176.870 0.018 0.000 1.178 267 L CA 0.184 54.828 54.840 -0.327 0.000 0.973 267 L CB -1.062 40.783 42.059 -0.355 0.000 1.255 267 L HN 0.139 nan 8.230 nan 0.000 0.498 268 H N -1.930 117.171 119.070 0.052 0.000 2.848 268 H HA -0.046 4.510 4.556 -0.000 0.000 0.341 268 H C 0.554 175.919 175.328 0.061 0.000 1.060 268 H CA -0.143 55.932 56.048 0.045 0.000 1.444 268 H CB 0.983 30.761 29.762 0.027 0.000 1.446 268 H HN 0.062 nan 8.280 nan 0.000 0.583 269 Y N 0.874 121.252 120.300 0.129 0.000 2.070 269 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 269 Y C 1.541 176.838 175.900 -1.005 0.000 1.148 269 Y CA 1.407 59.349 58.100 -0.263 0.000 1.125 269 Y CB -0.113 38.309 38.460 -0.064 0.000 0.975 269 Y HN 0.648 nan 8.280 nan 0.000 0.492 270 D N 0.790 120.789 120.400 -0.669 0.000 2.389 270 D HA -0.012 4.627 4.640 -0.001 0.000 0.263 270 D C -1.960 174.126 176.300 -0.358 0.000 1.255 270 D CA -1.416 52.100 54.000 -0.806 0.000 0.914 270 D CB 1.071 41.690 40.800 -0.301 0.000 1.116 270 D HN 0.078 nan 8.370 nan 0.000 0.502 271 P HA -0.120 nan 4.420 nan 0.000 0.218 271 P C 0.387 177.695 177.300 0.013 0.000 1.146 271 P CA 1.089 64.151 63.100 -0.063 0.000 0.813 271 P CB 0.245 31.957 31.700 0.020 0.000 0.778 272 N N -1.187 117.518 118.700 0.008 0.000 2.457 272 N HA -0.027 4.712 4.740 -0.001 0.000 0.180 272 N C 1.314 176.854 175.510 0.050 0.000 1.050 272 N CA 0.698 53.773 53.050 0.042 0.000 0.906 272 N CB -0.169 38.351 38.487 0.055 0.000 0.968 272 N HN 0.191 nan 8.380 nan 0.000 0.445 273 K N 0.081 120.508 120.400 0.045 0.000 2.352 273 K HA 0.122 4.442 4.320 -0.001 0.000 0.194 273 K C 0.412 177.146 176.600 0.224 0.000 1.038 273 K CA -0.211 56.135 56.287 0.098 0.000 1.023 273 K CB 0.522 33.025 32.500 0.005 0.000 0.840 273 K HN 0.050 nan 8.250 nan 0.000 0.519 274 R N 2.299 122.906 120.500 0.178 0.000 2.538 274 R HA 0.060 4.400 4.340 -0.001 0.000 0.282 274 R C 0.002 176.377 176.300 0.124 0.000 1.009 274 R CA -0.007 56.196 56.100 0.170 0.000 1.063 274 R CB 0.194 30.587 30.300 0.154 0.000 0.945 274 R HN 0.101 nan 8.270 nan 0.000 0.414 275 I N 3.387 124.008 120.570 0.085 0.000 2.813 275 I HA -0.090 4.079 4.170 -0.001 0.000 0.287 275 I C 0.362 176.541 176.117 0.104 0.000 1.196 275 I CA 0.515 61.868 61.300 0.088 0.000 1.421 275 I CB 0.742 38.781 38.000 0.066 0.000 1.365 275 I HN 0.827 nan 8.210 nan 0.000 0.591 276 S N 5.643 121.408 115.700 0.109 0.000 2.669 276 S HA 0.453 4.923 4.470 -0.001 0.000 0.270 276 S C 0.920 175.599 174.600 0.132 0.000 1.225 276 S CA -0.228 58.046 58.200 0.123 0.000 0.991 276 S CB 1.629 64.892 63.200 0.105 0.000 0.987 276 S HN 0.781 nan 8.310 nan 0.000 0.552 277 A N 0.962 123.879 122.820 0.160 0.000 1.930 277 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 277 A C 2.114 179.730 177.584 0.052 0.000 1.175 277 A CA 1.691 53.786 52.037 0.097 0.000 0.627 277 A CB -0.963 18.081 19.000 0.072 0.000 0.815 277 A HN 0.836 nan 8.150 nan 0.000 0.443 278 K N 0.214 120.653 120.400 0.065 0.000 1.991 278 K HA -0.070 4.250 4.320 -0.001 0.000 0.212 278 K C 2.075 178.717 176.600 0.070 0.000 1.049 278 K CA 1.811 58.126 56.287 0.045 0.000 0.932 278 K CB -0.580 31.950 32.500 0.050 0.000 0.717 278 K HN 0.338 nan 8.250 nan 0.000 0.441 279 A N 0.313 123.188 122.820 0.092 0.000 1.902 279 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 279 A C 2.330 180.017 177.584 0.171 0.000 1.181 279 A CA 1.991 54.098 52.037 0.117 0.000 0.623 279 A CB -1.046 18.020 19.000 0.110 0.000 0.818 279 A HN 0.425 nan 8.150 nan 0.000 0.443 280 A N -0.136 122.789 122.820 0.174 0.000 1.940 280 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 280 A C 2.077 179.873 177.584 0.353 0.000 1.176 280 A CA 1.533 53.722 52.037 0.255 0.000 0.631 280 A CB -0.637 18.474 19.000 0.185 0.000 0.814 280 A HN 0.492 nan 8.150 nan 0.000 0.446 281 L N -1.217 120.110 121.223 0.173 0.000 2.265 281 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 281 L C 2.585 179.653 176.870 0.330 0.000 1.117 281 L CA 0.813 55.728 54.840 0.125 0.000 0.782 281 L CB -0.279 41.735 42.059 -0.074 0.000 0.914 281 L HN 0.450 nan 8.230 nan 0.000 0.441 282 A N -2.453 120.539 122.820 0.287 0.000 2.308 282 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 282 A C 0.854 178.606 177.584 0.280 0.000 1.216 282 A CA -0.218 51.969 52.037 0.249 0.000 0.864 282 A CB -0.455 18.637 19.000 0.153 0.000 0.902 282 A HN 0.278 nan 8.150 nan 0.000 0.499 283 H N 1.527 120.773 119.070 0.294 0.000 2.815 283 H HA 0.081 4.637 4.556 -0.001 0.000 0.350 283 H C -1.507 173.937 175.328 0.193 0.000 1.080 283 H CA -1.016 55.166 56.048 0.223 0.000 1.433 283 H CB 1.231 31.129 29.762 0.227 0.000 1.432 283 H HN 0.091 nan 8.280 nan 0.000 0.592 284 P HA -0.199 nan 4.420 nan 0.000 0.222 284 P C 1.458 178.870 177.300 0.187 0.000 1.142 284 P CA 0.783 63.931 63.100 0.080 0.000 0.788 284 P CB -0.196 31.476 31.700 -0.046 0.000 0.767 285 F N 0.413 120.453 119.950 0.151 0.000 2.216 285 F HA -0.092 4.434 4.527 -0.001 0.000 0.300 285 F C 1.501 177.059 175.800 -0.403 0.000 1.085 285 F CA 1.103 58.971 58.000 -0.220 0.000 1.326 285 F CB -0.676 37.996 39.000 -0.546 0.000 1.027 285 F HN -0.250 nan 8.300 nan 0.000 0.497 286 F N -0.302 119.661 119.950 0.023 0.000 2.732 286 F HA 0.122 4.649 4.527 -0.001 0.000 0.303 286 F C 2.132 177.786 175.800 -0.243 0.000 1.110 286 F CA 0.090 57.953 58.000 -0.228 0.000 1.355 286 F CB -0.908 38.012 39.000 -0.133 0.000 1.081 286 F HN -0.016 nan 8.300 nan 0.000 0.565 287 Q N 1.605 121.392 119.800 -0.021 0.000 2.135 287 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 287 Q C 1.162 177.107 176.000 -0.092 0.000 0.981 287 Q CA 2.007 57.790 55.803 -0.034 0.000 0.856 287 Q CB -0.360 28.369 28.738 -0.014 0.000 0.902 287 Q HN 0.429 nan 8.270 nan 0.000 0.425 288 D N -1.067 119.247 120.400 -0.142 0.000 2.615 288 D HA 0.072 4.711 4.640 -0.001 0.000 0.236 288 D C -0.575 175.610 176.300 -0.191 0.000 1.233 288 D CA -0.309 53.604 54.000 -0.145 0.000 0.829 288 D CB -0.300 40.422 40.800 -0.129 0.000 1.024 288 D HN -0.011 nan 8.370 nan 0.000 0.490 289 V N 1.290 121.060 119.914 -0.240 0.000 2.637 289 V HA 0.363 4.483 4.120 -0.001 0.000 0.296 289 V C 1.151 177.114 176.094 -0.219 0.000 1.046 289 V CA 0.278 62.409 62.300 -0.280 0.000 1.066 289 V CB 0.998 32.532 31.823 -0.482 0.000 0.968 289 V HN 0.557 nan 8.190 nan 0.000 0.483 290 T N 1.629 116.086 114.554 -0.161 0.000 2.724 290 T HA 0.595 4.945 4.350 -0.001 0.000 0.274 290 T C -0.549 174.104 174.700 -0.078 0.000 0.984 290 T CA -0.938 61.099 62.100 -0.105 0.000 1.024 290 T CB 1.905 70.724 68.868 -0.083 0.000 1.320 290 T HN 0.498 nan 8.240 nan 0.000 0.555 291 K N 1.669 122.039 120.400 -0.050 0.000 2.753 291 K HA 0.448 4.767 4.320 -0.001 0.000 0.185 291 K C -2.773 173.801 176.600 -0.044 0.000 1.071 291 K CA -1.566 54.701 56.287 -0.033 0.000 0.999 291 K CB 0.461 32.960 32.500 -0.002 0.000 1.244 291 K HN 0.389 nan 8.250 nan 0.000 0.594 292 P HA -0.002 nan 4.420 nan 0.000 0.272 292 P C -0.873 176.387 177.300 -0.067 0.000 1.230 292 P CA -0.672 62.389 63.100 -0.064 0.000 0.788 292 P CB 0.799 32.450 31.700 -0.081 0.000 0.949 293 V N -0.748 119.145 119.914 -0.036 0.000 2.472 293 V HA 0.669 4.788 4.120 -0.001 0.000 0.290 293 V C -2.148 173.928 176.094 -0.029 0.000 1.037 293 V CA -2.073 60.210 62.300 -0.029 0.000 0.908 293 V CB 0.944 32.767 31.823 -0.001 0.000 0.985 293 V HN 0.476 nan 8.190 nan 0.000 0.454 294 P HA 0.401 nan 4.420 nan 0.000 0.279 294 P C -1.202 176.088 177.300 -0.016 0.000 1.252 294 P CA -0.206 62.828 63.100 -0.109 0.000 0.811 294 P CB 0.743 32.221 31.700 -0.371 0.000 1.035 295 H N 1.184 120.338 119.070 0.140 0.000 2.724 295 H HA 0.551 5.106 4.556 -0.001 0.000 0.278 295 H C -0.350 175.095 175.328 0.195 0.000 1.159 295 H CA -1.047 55.080 56.048 0.132 0.000 1.254 295 H CB -0.568 29.267 29.762 0.121 0.000 1.412 295 H HN 0.100 nan 8.280 nan 0.000 0.488 296 L N 0.387 121.707 121.223 0.162 0.000 2.334 296 L HA 0.714 5.054 4.340 -0.001 0.000 0.273 296 L C 0.050 177.014 176.870 0.156 0.000 1.013 296 L CA -1.491 53.446 54.840 0.162 0.000 0.816 296 L CB 1.502 43.569 42.059 0.014 0.000 1.278 296 L HN 0.387 nan 8.230 nan 0.000 0.431 297 R N 2.153 122.751 120.500 0.164 0.000 2.295 297 R HA 0.781 5.120 4.340 -0.001 0.000 0.324 297 R C -1.206 175.153 176.300 0.099 0.000 0.968 297 R CA -0.425 55.747 56.100 0.120 0.000 0.837 297 R CB 0.285 30.655 30.300 0.118 0.000 1.133 297 R HN 0.861 nan 8.270 nan 0.000 0.450 298 L N 0.000 121.268 121.223 0.075 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 298 L CA 0.000 54.881 54.840 0.069 0.000 0.813 298 L CB 0.000 42.087 42.059 0.046 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502