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 1qsg_1_H DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.860 174.900 -0.067 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 F N -0.807 119.148 119.950 0.007 0.000 2.771 3 F HA 0.426 4.954 4.527 0.002 0.000 0.299 3 F C 1.264 177.064 175.800 0.000 0.000 1.177 3 F CA 0.201 58.207 58.000 0.011 0.000 1.450 3 F CB -0.158 38.863 39.000 0.034 0.000 1.114 3 F HN 0.132 nan 8.300 nan 0.000 0.587 4 L N -0.365 120.811 121.223 -0.078 0.000 2.808 4 L HA 0.258 4.600 4.340 0.002 0.000 0.246 4 L C 0.715 177.562 176.870 -0.038 0.000 1.153 4 L CA -0.258 54.565 54.840 -0.027 0.000 0.956 4 L CB -0.129 41.878 42.059 -0.085 0.000 1.270 4 L HN -0.052 nan 8.230 nan 0.000 0.528 5 S N 0.505 116.181 115.700 -0.039 0.000 2.546 5 S HA 0.263 4.735 4.470 0.002 0.000 0.290 5 S C 1.200 175.784 174.600 -0.027 0.000 1.290 5 S CA 0.946 59.124 58.200 -0.037 0.000 1.069 5 S CB 0.677 63.860 63.200 -0.027 0.000 0.846 5 S HN 0.643 nan 8.310 nan 0.000 0.495 6 G N 2.725 111.503 108.800 -0.037 0.000 2.175 6 G HA2 -0.184 3.777 3.960 0.002 0.000 0.244 6 G HA3 -0.184 3.777 3.960 0.002 0.000 0.244 6 G C -0.088 174.769 174.900 -0.071 0.000 0.982 6 G CA -0.242 44.831 45.100 -0.046 0.000 0.641 6 G HN 0.531 nan 8.290 nan 0.000 0.527 7 K N 0.421 120.780 120.400 -0.069 0.000 2.123 7 K HA 0.588 4.910 4.320 0.002 0.000 0.259 7 K C 0.217 176.726 176.600 -0.151 0.000 0.960 7 K CA -0.630 55.602 56.287 -0.092 0.000 0.872 7 K CB 1.343 33.816 32.500 -0.045 0.000 1.079 7 K HN 0.290 nan 8.250 nan 0.000 0.440 8 R N 2.391 122.733 120.500 -0.264 0.000 2.360 8 R HA 0.456 4.797 4.340 0.002 0.000 0.318 8 R C -0.372 175.789 176.300 -0.233 0.000 0.950 8 R CA -0.671 55.100 56.100 -0.549 0.000 0.837 8 R CB 0.873 30.351 30.300 -1.370 0.000 1.165 8 R HN 0.348 nan 8.270 nan 0.000 0.458 9 I N 4.107 124.715 120.570 0.063 0.000 2.509 9 I HA 0.272 4.443 4.170 0.002 0.000 0.293 9 I C -0.400 175.949 176.117 0.387 0.000 1.020 9 I CA -1.173 60.288 61.300 0.269 0.000 1.088 9 I CB 1.720 39.815 38.000 0.157 0.000 1.267 9 I HN 0.434 nan 8.210 nan 0.000 0.430 10 L N 7.405 128.876 121.223 0.414 0.000 2.292 10 L HA 0.509 4.850 4.340 0.002 0.000 0.284 10 L C -0.650 176.291 176.870 0.119 0.000 1.065 10 L CA -0.035 54.922 54.840 0.195 0.000 0.806 10 L CB 1.293 43.453 42.059 0.170 0.000 1.175 10 L HN 0.315 nan 8.230 nan 0.000 0.431 11 V N 4.510 124.366 119.914 -0.095 0.000 2.378 11 V HA 0.500 4.622 4.120 0.002 0.000 0.288 11 V C 0.367 176.481 176.094 0.032 0.000 1.016 11 V CA -0.277 62.002 62.300 -0.035 0.000 0.840 11 V CB 1.514 33.237 31.823 -0.167 0.000 0.994 11 V HN 0.956 nan 8.190 nan 0.000 0.431 12 T N 0.845 115.454 114.554 0.092 0.000 2.897 12 T HA 0.636 4.987 4.350 0.002 0.000 0.278 12 T C 1.107 175.859 174.700 0.087 0.000 0.981 12 T CA 0.225 62.368 62.100 0.071 0.000 0.973 12 T CB 1.497 70.383 68.868 0.030 0.000 1.092 12 T HN 1.817 nan 8.240 nan 0.000 0.543 13 G N -0.403 108.437 108.800 0.067 0.000 2.155 13 G HA2 -0.210 3.752 3.960 0.002 0.000 0.257 13 G HA3 -0.210 3.752 3.960 0.002 0.000 0.257 13 G C 0.070 175.033 174.900 0.106 0.000 0.983 13 G CA 0.015 45.150 45.100 0.058 0.000 0.676 13 G HN 1.069 nan 8.290 nan 0.000 0.528 14 V N 0.293 120.314 119.914 0.178 0.000 2.508 14 V HA 0.540 4.661 4.120 0.002 0.000 0.281 14 V C 1.216 177.413 176.094 0.171 0.000 1.041 14 V CA 1.085 63.507 62.300 0.203 0.000 1.016 14 V CB 1.135 33.145 31.823 0.312 0.000 0.984 14 V HN 0.901 nan 8.190 nan 0.000 0.478 15 A N 4.108 126.999 122.820 0.118 0.000 2.066 15 A HA 0.553 4.875 4.320 0.002 0.000 0.198 15 A C 0.797 178.445 177.584 0.105 0.000 1.405 15 A CA 0.696 52.792 52.037 0.098 0.000 0.973 15 A CB 0.473 19.501 19.000 0.047 0.000 1.026 15 A HN 0.966 nan 8.150 nan 0.000 0.474 16 S N -0.926 114.789 115.700 0.025 0.000 2.672 16 S HA 0.345 4.817 4.470 0.002 0.000 0.271 16 S C -0.055 174.289 174.600 -0.426 0.000 1.171 16 S CA 0.049 58.211 58.200 -0.064 0.000 0.817 16 S CB 0.610 63.775 63.200 -0.058 0.000 1.150 16 S HN 0.295 nan 8.310 nan 0.000 0.478 17 K N 0.283 120.295 120.400 -0.647 0.000 2.525 17 K HA 0.294 4.616 4.320 0.002 0.000 0.192 17 K C 1.132 177.401 176.600 -0.551 0.000 1.029 17 K CA 0.532 56.093 56.287 -1.210 0.000 1.029 17 K CB -0.682 31.072 32.500 -1.242 0.000 0.814 17 K HN 0.526 nan 8.250 nan 0.000 0.503 18 L N 0.865 121.928 121.223 -0.267 0.000 2.477 18 L HA 0.091 4.433 4.340 0.002 0.000 0.220 18 L C 0.486 177.329 176.870 -0.045 0.000 1.106 18 L CA -0.307 54.468 54.840 -0.108 0.000 0.851 18 L CB -0.051 41.960 42.059 -0.080 0.000 0.994 18 L HN 0.019 nan 8.230 nan 0.000 0.462 19 S N 0.495 116.163 115.700 -0.052 0.000 2.558 19 S HA 0.018 4.490 4.470 0.002 0.000 0.291 19 S C 1.602 176.243 174.600 0.069 0.000 1.306 19 S CA -0.174 58.035 58.200 0.015 0.000 1.056 19 S CB 0.770 63.993 63.200 0.039 0.000 0.836 19 S HN 0.159 nan 8.310 nan 0.000 0.504 20 I N 2.178 122.777 120.570 0.049 0.000 2.286 20 I HA -0.240 3.931 4.170 0.002 0.000 0.248 20 I C 2.436 178.602 176.117 0.081 0.000 1.115 20 I CA 1.357 62.693 61.300 0.060 0.000 1.392 20 I CB -0.500 37.524 38.000 0.040 0.000 1.065 20 I HN 0.780 nan 8.210 nan 0.000 0.418 21 A N -0.020 122.854 122.820 0.091 0.000 1.969 21 A HA -0.267 4.054 4.320 0.002 0.000 0.218 21 A C 2.238 179.904 177.584 0.136 0.000 1.169 21 A CA 1.260 53.363 52.037 0.110 0.000 0.635 21 A CB -0.861 18.211 19.000 0.121 0.000 0.810 21 A HN 0.516 nan 8.150 nan 0.000 0.445 22 Y N 0.744 121.049 120.300 0.008 0.000 2.145 22 Y HA -0.063 4.488 4.550 0.002 0.000 0.286 22 Y C 2.440 178.330 175.900 -0.016 0.000 1.145 22 Y CA 1.531 59.604 58.100 -0.044 0.000 1.148 22 Y CB -0.681 37.673 38.460 -0.177 0.000 0.981 22 Y HN 0.239 nan 8.280 nan 0.000 0.507 23 G N 0.192 109.027 108.800 0.059 0.000 2.422 23 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 23 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 23 G C 1.700 176.587 174.900 -0.021 0.000 1.146 23 G CA 1.212 46.311 45.100 -0.002 0.000 0.769 23 G HN 0.495 nan 8.290 nan 0.000 0.547 24 I N 1.265 121.847 120.570 0.020 0.000 2.252 24 I HA -0.136 4.036 4.170 0.002 0.000 0.245 24 I C 3.249 179.376 176.117 0.017 0.000 1.102 24 I CA 0.899 62.221 61.300 0.036 0.000 1.385 24 I CB -0.155 37.882 38.000 0.061 0.000 1.064 24 I HN 0.237 nan 8.210 nan 0.000 0.414 25 A N 0.171 122.991 122.820 -0.000 0.000 1.930 25 A HA -0.221 4.100 4.320 0.002 0.000 0.217 25 A C 2.282 179.852 177.584 -0.024 0.000 1.175 25 A CA 1.346 53.394 52.037 0.019 0.000 0.627 25 A CB -0.513 18.570 19.000 0.139 0.000 0.815 25 A HN 0.443 nan 8.150 nan 0.000 0.443 26 Q N -0.652 119.055 119.800 -0.154 0.000 2.050 26 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 26 Q C 2.473 178.469 176.000 -0.007 0.000 0.980 26 Q CA 1.458 57.189 55.803 -0.120 0.000 0.840 26 Q CB -0.390 28.218 28.738 -0.217 0.000 0.898 26 Q HN 0.680 nan 8.270 nan 0.000 0.424 27 A N 0.844 123.656 122.820 -0.013 0.000 1.933 27 A HA -0.167 4.154 4.320 0.002 0.000 0.218 27 A C 2.066 179.636 177.584 -0.023 0.000 1.175 27 A CA 1.346 53.383 52.037 -0.000 0.000 0.628 27 A CB -0.457 18.561 19.000 0.031 0.000 0.814 27 A HN 0.278 nan 8.150 nan 0.000 0.444 28 M N -2.006 117.596 119.600 0.005 0.000 2.175 28 M HA -0.110 4.372 4.480 0.002 0.000 0.264 28 M C 2.187 178.482 176.300 -0.008 0.000 1.063 28 M CA 1.799 57.090 55.300 -0.014 0.000 1.119 28 M CB -0.447 32.169 32.600 0.028 0.000 1.377 28 M HN 0.716 nan 8.290 nan 0.000 0.415 29 H N 0.471 119.517 119.070 -0.040 0.000 2.353 29 H HA -0.103 4.455 4.556 0.002 0.000 0.300 29 H C 2.114 177.411 175.328 -0.052 0.000 1.090 29 H CA 1.903 57.938 56.048 -0.022 0.000 1.327 29 H CB -0.019 29.745 29.762 0.003 0.000 1.383 29 H HN 0.163 nan 8.280 nan 0.000 0.508 30 R N 0.223 120.674 120.500 -0.081 0.000 2.105 30 R HA -0.100 4.241 4.340 0.002 0.000 0.239 30 R C 0.794 176.960 176.300 -0.223 0.000 1.135 30 R CA 1.582 57.593 56.100 -0.148 0.000 0.967 30 R CB 0.125 30.384 30.300 -0.068 0.000 0.861 30 R HN 0.415 nan 8.270 nan 0.000 0.442 31 E N -0.799 119.233 120.200 -0.280 0.000 2.403 31 E HA 0.085 4.437 4.350 0.002 0.000 0.188 31 E C 0.666 177.090 176.600 -0.293 0.000 1.056 31 E CA 0.599 56.752 56.400 -0.411 0.000 0.892 31 E CB 0.834 30.028 29.700 -0.843 0.000 1.049 31 E HN 0.600 nan 8.360 nan 0.000 0.465 32 G N 1.075 109.738 108.800 -0.229 0.000 2.157 32 G HA2 -0.304 3.657 3.960 0.002 0.000 0.248 32 G HA3 -0.304 3.657 3.960 0.002 0.000 0.248 32 G C 0.544 175.387 174.900 -0.096 0.000 0.979 32 G CA 0.144 45.147 45.100 -0.162 0.000 0.650 32 G HN 0.521 nan 8.290 nan 0.000 0.529 33 A N -0.108 122.669 122.820 -0.071 0.000 2.386 33 A HA 0.627 4.948 4.320 0.002 0.000 0.248 33 A C 0.427 178.046 177.584 0.057 0.000 1.082 33 A CA 0.087 52.118 52.037 -0.011 0.000 0.789 33 A CB 0.374 19.379 19.000 0.009 0.000 1.025 33 A HN 0.479 nan 8.150 nan 0.000 0.490 34 E N 0.647 120.892 120.200 0.074 0.000 2.283 34 E HA 0.495 4.847 4.350 0.002 0.000 0.278 34 E C -0.951 175.840 176.600 0.319 0.000 1.027 34 E CA -0.102 56.415 56.400 0.196 0.000 0.843 34 E CB 1.092 30.910 29.700 0.197 0.000 1.062 34 E HN 0.530 nan 8.360 nan 0.000 0.401 35 L N 1.419 122.852 121.223 0.350 0.000 2.319 35 L HA 0.806 5.147 4.340 0.002 0.000 0.267 35 L C -0.432 176.485 176.870 0.079 0.000 1.011 35 L CA -0.936 54.045 54.840 0.236 0.000 0.818 35 L CB 1.860 43.918 42.059 -0.001 0.000 1.316 35 L HN 0.552 nan 8.230 nan 0.000 0.432 36 A N 1.134 123.801 122.820 -0.254 0.000 2.475 36 A HA 0.890 5.212 4.320 0.002 0.000 0.301 36 A C -1.591 175.667 177.584 -0.545 0.000 1.059 36 A CA -0.336 51.426 52.037 -0.458 0.000 0.710 36 A CB 1.342 19.817 19.000 -0.876 0.000 1.288 36 A HN 0.454 nan 8.150 nan 0.000 0.408 37 F N 0.031 119.919 119.950 -0.104 0.000 2.588 37 F HA 0.728 5.257 4.527 0.002 0.000 0.314 37 F C 0.765 176.539 175.800 -0.044 0.000 1.069 37 F CA -0.134 57.852 58.000 -0.024 0.000 0.931 37 F CB 2.811 41.834 39.000 0.039 0.000 1.260 37 F HN 0.679 nan 8.300 nan 0.000 0.465 38 T N -0.890 113.759 114.554 0.159 0.000 2.924 38 T HA 0.772 5.124 4.350 0.002 0.000 0.291 38 T C -1.414 173.372 174.700 0.143 0.000 1.045 38 T CA -0.702 61.415 62.100 0.028 0.000 1.015 38 T CB 1.855 70.644 68.868 -0.132 0.000 1.103 38 T HN 0.598 nan 8.240 nan 0.000 0.496 39 Y N -0.692 119.600 120.300 -0.014 0.000 2.492 39 Y HA 0.552 5.103 4.550 0.002 0.000 0.346 39 Y C 1.102 176.978 175.900 -0.040 0.000 0.997 39 Y CA -1.286 56.805 58.100 -0.014 0.000 1.025 39 Y CB 1.753 40.200 38.460 -0.020 0.000 1.263 39 Y HN 0.723 nan 8.280 nan 0.000 0.454 40 Q N 1.990 121.813 119.800 0.038 0.000 2.079 40 Q HA -0.080 4.261 4.340 0.002 0.000 0.200 40 Q C -0.685 175.297 176.000 -0.031 0.000 0.974 40 Q CA 1.824 57.600 55.803 -0.045 0.000 0.840 40 Q CB 0.170 28.890 28.738 -0.029 0.000 0.898 40 Q HN 0.946 nan 8.270 nan 0.000 0.430 41 N N -1.853 116.910 118.700 0.104 0.000 2.732 41 N HA 0.101 4.843 4.740 0.002 0.000 0.259 41 N C -0.662 174.972 175.510 0.206 0.000 1.402 41 N CA -0.479 52.630 53.050 0.098 0.000 0.829 41 N CB 0.328 38.828 38.487 0.022 0.000 1.495 41 N HN -0.259 nan 8.380 nan 0.000 0.511 42 D N 0.083 120.563 120.400 0.132 0.000 2.158 42 D HA -0.187 4.455 4.640 0.002 0.000 0.197 42 D C 1.133 177.427 176.300 -0.011 0.000 0.995 42 D CA 1.358 55.408 54.000 0.084 0.000 0.846 42 D CB 0.105 40.926 40.800 0.036 0.000 0.941 42 D HN 0.646 nan 8.370 nan 0.000 0.456 43 K N 0.082 120.476 120.400 -0.008 0.000 2.211 43 K HA -0.074 4.248 4.320 0.002 0.000 0.204 43 K C 1.945 178.505 176.600 -0.067 0.000 1.047 43 K CA 0.673 56.937 56.287 -0.039 0.000 0.935 43 K CB 0.040 32.526 32.500 -0.023 0.000 0.728 43 K HN 0.143 nan 8.250 nan 0.000 0.452 44 L N -0.089 121.104 121.223 -0.051 0.000 2.554 44 L HA 0.042 4.383 4.340 0.002 0.000 0.225 44 L C 2.106 178.816 176.870 -0.268 0.000 1.104 44 L CA 0.035 54.821 54.840 -0.090 0.000 0.866 44 L CB -0.105 41.965 42.059 0.019 0.000 1.047 44 L HN 0.113 nan 8.230 nan 0.000 0.468 45 K N 1.126 121.244 120.400 -0.470 0.000 2.000 45 K HA -0.231 4.090 4.320 0.002 0.000 0.218 45 K C 2.028 178.295 176.600 -0.555 0.000 1.053 45 K CA 2.060 57.810 56.287 -0.894 0.000 0.946 45 K CB -0.500 31.511 32.500 -0.816 0.000 0.723 45 K HN 0.309 nan 8.250 nan 0.000 0.446 46 G N 0.843 109.417 108.800 -0.378 0.000 2.529 46 G HA2 -0.313 3.649 3.960 0.002 0.000 0.219 46 G HA3 -0.313 3.649 3.960 0.002 0.000 0.219 46 G C 1.515 176.181 174.900 -0.390 0.000 1.177 46 G CA 1.284 46.193 45.100 -0.319 0.000 0.773 46 G HN 0.380 nan 8.290 nan 0.000 0.573 47 R N -0.349 119.895 120.500 -0.426 0.000 2.083 47 R HA -0.044 4.297 4.340 0.002 0.000 0.237 47 R C 2.728 178.478 176.300 -0.917 0.000 1.137 47 R CA 1.371 57.066 56.100 -0.676 0.000 0.951 47 R CB -0.649 29.362 30.300 -0.481 0.000 0.851 47 R HN 0.326 nan 8.270 nan 0.000 0.434 48 V N 1.189 120.805 119.914 -0.495 0.000 2.343 48 V HA -0.228 3.893 4.120 0.002 0.000 0.247 48 V C 2.006 177.876 176.094 -0.373 0.000 1.051 48 V CA 1.826 63.945 62.300 -0.301 0.000 1.036 48 V CB -0.491 31.274 31.823 -0.098 0.000 0.654 48 V HN 0.340 nan 8.190 nan 0.000 0.451 49 E N -0.223 119.758 120.200 -0.366 0.000 2.130 49 E HA -0.286 4.065 4.350 0.002 0.000 0.196 49 E C 2.309 178.741 176.600 -0.280 0.000 0.998 49 E CA 1.581 57.809 56.400 -0.286 0.000 0.806 49 E CB -0.100 29.449 29.700 -0.251 0.000 0.738 49 E HN 0.721 nan 8.360 nan 0.000 0.459 50 E N -0.008 119.973 120.200 -0.365 0.000 2.046 50 E HA -0.175 4.176 4.350 0.002 0.000 0.190 50 E C 1.724 178.211 176.600 -0.189 0.000 0.982 50 E CA 0.806 57.026 56.400 -0.300 0.000 0.800 50 E CB -0.031 29.440 29.700 -0.381 0.000 0.756 50 E HN 0.147 nan 8.360 nan 0.000 0.449 51 F N 1.400 121.241 119.950 -0.182 0.000 2.095 51 F HA -0.116 4.412 4.527 0.002 0.000 0.298 51 F C 2.604 178.209 175.800 -0.325 0.000 1.104 51 F CA 1.016 58.911 58.000 -0.174 0.000 1.232 51 F CB -1.439 37.484 39.000 -0.128 0.000 0.987 51 F HN 0.121 nan 8.300 nan 0.000 0.475 52 A N 0.255 122.853 122.820 -0.370 0.000 1.892 52 A HA -0.141 4.181 4.320 0.002 0.000 0.218 52 A C 2.490 179.999 177.584 -0.125 0.000 1.188 52 A CA 2.351 54.117 52.037 -0.452 0.000 0.631 52 A CB -1.390 17.361 19.000 -0.415 0.000 0.822 52 A HN 0.332 nan 8.150 nan 0.000 0.447 53 A N -0.778 121.980 122.820 -0.103 0.000 1.933 53 A HA -0.221 4.101 4.320 0.002 0.000 0.218 53 A C 2.082 179.642 177.584 -0.040 0.000 1.175 53 A CA 1.671 53.676 52.037 -0.053 0.000 0.628 53 A CB -0.602 18.362 19.000 -0.061 0.000 0.814 53 A HN 0.688 nan 8.150 nan 0.000 0.444 54 Q N -0.549 119.228 119.800 -0.037 0.000 2.170 54 Q HA -0.020 4.322 4.340 0.002 0.000 0.203 54 Q C 1.158 177.084 176.000 -0.123 0.000 0.976 54 Q CA 1.067 56.850 55.803 -0.033 0.000 0.858 54 Q CB -0.249 28.506 28.738 0.028 0.000 0.907 54 Q HN 0.664 nan 8.270 nan 0.000 0.433 55 L N -0.631 120.484 121.223 -0.180 0.000 2.685 55 L HA 0.282 4.623 4.340 0.002 0.000 0.233 55 L C 0.774 177.520 176.870 -0.206 0.000 1.173 55 L CA 0.075 54.649 54.840 -0.444 0.000 0.961 55 L CB 0.054 41.928 42.059 -0.309 0.000 1.217 55 L HN 0.316 nan 8.230 nan 0.000 0.478 56 G N 0.605 109.387 108.800 -0.029 0.000 2.176 56 G HA2 -0.286 3.676 3.960 0.002 0.000 0.252 56 G HA3 -0.286 3.676 3.960 0.002 0.000 0.252 56 G C 0.156 175.126 174.900 0.118 0.000 1.024 56 G CA 0.533 45.681 45.100 0.079 0.000 0.755 56 G HN 0.429 nan 8.290 nan 0.000 0.507 57 S N -0.437 115.335 115.700 0.120 0.000 2.513 57 S HA 0.611 5.082 4.470 0.002 0.000 0.299 57 S C 0.282 174.930 174.600 0.079 0.000 1.087 57 S CA 0.309 58.597 58.200 0.147 0.000 1.012 57 S CB 1.724 65.096 63.200 0.286 0.000 1.044 57 S HN 0.579 nan 8.310 nan 0.000 0.485 58 D N 2.839 123.265 120.400 0.043 0.000 2.538 58 D HA 0.227 4.868 4.640 0.002 0.000 0.231 58 D C -0.206 176.080 176.300 -0.022 0.000 1.229 58 D CA -0.162 53.840 54.000 0.004 0.000 0.828 58 D CB -0.389 40.408 40.800 -0.005 0.000 1.035 58 D HN 0.480 nan 8.370 nan 0.000 0.495 59 I N 0.937 121.490 120.570 -0.029 0.000 2.307 59 I HA 0.326 4.497 4.170 0.002 0.000 0.287 59 I C -0.819 175.287 176.117 -0.017 0.000 1.054 59 I CA -0.867 60.361 61.300 -0.120 0.000 1.218 59 I CB 1.541 39.322 38.000 -0.365 0.000 1.398 59 I HN -0.201 nan 8.210 nan 0.000 0.475 60 V N 7.792 127.712 119.914 0.011 0.000 2.462 60 V HA 0.472 4.594 4.120 0.002 0.000 0.288 60 V C -0.297 175.872 176.094 0.126 0.000 1.020 60 V CA -0.398 61.967 62.300 0.109 0.000 0.857 60 V CB 1.799 33.672 31.823 0.084 0.000 1.013 60 V HN 0.483 nan 8.190 nan 0.000 0.431 61 L N 3.352 124.611 121.223 0.060 0.000 2.381 61 L HA 0.603 4.944 4.340 0.002 0.000 0.268 61 L C -0.112 176.526 176.870 -0.387 0.000 0.997 61 L CA -0.538 54.246 54.840 -0.094 0.000 0.818 61 L CB 2.232 44.182 42.059 -0.183 0.000 1.310 61 L HN 0.552 nan 8.230 nan 0.000 0.416 62 Q N 1.334 120.771 119.800 -0.605 0.000 2.299 62 Q HA 0.375 4.717 4.340 0.002 0.000 0.246 62 Q C -1.353 174.335 176.000 -0.519 0.000 0.935 62 Q CA -0.112 55.097 55.803 -0.990 0.000 0.887 62 Q CB 1.741 30.009 28.738 -0.782 0.000 1.223 62 Q HN 0.736 nan 8.270 nan 0.000 0.439 63 C N 3.856 122.887 119.300 -0.448 0.000 2.832 63 C HA 0.270 4.732 4.460 0.002 0.000 0.383 63 C C -1.585 173.285 174.990 -0.200 0.000 1.046 63 C CA -0.739 58.108 59.018 -0.285 0.000 1.242 63 C CB 1.322 28.889 27.740 -0.288 0.000 1.693 63 C HN 0.893 nan 8.230 nan 0.000 0.497 64 D N 3.538 123.850 120.400 -0.147 0.000 2.392 64 D HA 0.245 4.886 4.640 0.002 0.000 0.228 64 D C 1.155 177.420 176.300 -0.058 0.000 1.074 64 D CA -0.128 53.813 54.000 -0.098 0.000 0.838 64 D CB 1.916 42.665 40.800 -0.085 0.000 1.067 64 D HN 0.667 nan 8.370 nan 0.000 0.511 65 V N 2.404 122.298 119.914 -0.032 0.000 3.444 65 V HA 0.064 4.186 4.120 0.002 0.000 0.271 65 V C 1.744 177.877 176.094 0.066 0.000 1.188 65 V CA 1.246 63.560 62.300 0.023 0.000 1.168 65 V CB -0.667 31.194 31.823 0.063 0.000 0.810 65 V HN 0.483 nan 8.190 nan 0.000 0.500 66 A N 0.322 123.166 122.820 0.040 0.000 2.119 66 A HA 0.076 4.398 4.320 0.002 0.000 0.217 66 A C 1.049 178.669 177.584 0.060 0.000 1.153 66 A CA 0.638 52.711 52.037 0.060 0.000 0.692 66 A CB -0.313 18.699 19.000 0.020 0.000 0.799 66 A HN 0.757 nan 8.150 nan 0.000 0.458 67 E N 0.051 120.274 120.200 0.038 0.000 2.145 67 E HA 0.242 4.594 4.350 0.002 0.000 0.270 67 E C -0.615 176.014 176.600 0.049 0.000 0.906 67 E CA -0.700 55.720 56.400 0.034 0.000 0.761 67 E CB 1.363 31.066 29.700 0.004 0.000 1.116 67 E HN 0.112 nan 8.360 nan 0.000 0.408 68 D N 2.548 122.990 120.400 0.069 0.000 2.123 68 D HA -0.188 4.453 4.640 0.002 0.000 0.196 68 D C 1.783 178.115 176.300 0.054 0.000 0.992 68 D CA 1.523 55.572 54.000 0.081 0.000 0.833 68 D CB -0.043 40.809 40.800 0.086 0.000 0.954 68 D HN 0.555 nan 8.370 nan 0.000 0.455 69 A N 0.229 123.069 122.820 0.034 0.000 1.969 69 A HA -0.136 4.185 4.320 0.002 0.000 0.218 69 A C 2.285 179.870 177.584 0.002 0.000 1.169 69 A CA 1.886 53.935 52.037 0.020 0.000 0.635 69 A CB -0.569 18.438 19.000 0.012 0.000 0.810 69 A HN 0.225 nan 8.150 nan 0.000 0.445 70 S N -0.339 115.353 115.700 -0.013 0.000 2.368 70 S HA -0.100 4.371 4.470 0.002 0.000 0.224 70 S C 1.896 176.454 174.600 -0.070 0.000 1.029 70 S CA 1.330 59.500 58.200 -0.051 0.000 0.988 70 S CB -0.506 62.654 63.200 -0.066 0.000 0.838 70 S HN 0.498 nan 8.310 nan 0.000 0.462 71 I N 1.512 122.061 120.570 -0.035 0.000 2.179 71 I HA -0.151 4.021 4.170 0.002 0.000 0.242 71 I C 2.173 178.315 176.117 0.042 0.000 1.088 71 I CA 1.407 62.685 61.300 -0.037 0.000 1.357 71 I CB -0.442 37.586 38.000 0.047 0.000 1.051 71 I HN 0.259 nan 8.210 nan 0.000 0.409 72 D N 0.437 120.889 120.400 0.087 0.000 2.117 72 D HA -0.144 4.497 4.640 0.002 0.000 0.197 72 D C 2.219 178.567 176.300 0.080 0.000 0.987 72 D CA 1.560 55.635 54.000 0.124 0.000 0.829 72 D CB -0.394 40.458 40.800 0.086 0.000 0.961 72 D HN 0.256 nan 8.370 nan 0.000 0.460 73 T N 1.323 115.887 114.554 0.017 0.000 2.788 73 T HA -0.151 4.200 4.350 0.002 0.000 0.268 73 T C 1.807 176.480 174.700 -0.045 0.000 1.044 73 T CA 0.809 62.902 62.100 -0.011 0.000 1.139 73 T CB -0.120 68.729 68.868 -0.032 0.000 0.867 73 T HN 0.102 nan 8.240 nan 0.000 0.454 74 M N 0.394 119.922 119.600 -0.119 0.000 2.086 74 M HA -0.060 4.422 4.480 0.002 0.000 0.261 74 M C 1.670 177.845 176.300 -0.209 0.000 1.067 74 M CA 1.814 56.972 55.300 -0.236 0.000 1.116 74 M CB -0.828 31.534 32.600 -0.397 0.000 1.348 74 M HN 0.230 nan 8.290 nan 0.000 0.407 75 F N 0.576 120.494 119.950 -0.053 0.000 2.293 75 F HA 0.009 4.537 4.527 0.002 0.000 0.300 75 F C 2.616 178.417 175.800 0.001 0.000 1.086 75 F CA 1.195 59.182 58.000 -0.021 0.000 1.375 75 F CB -1.181 37.835 39.000 0.026 0.000 1.045 75 F HN 0.266 nan 8.300 nan 0.000 0.516 76 A N -0.327 122.591 122.820 0.163 0.000 1.930 76 A HA -0.116 4.205 4.320 0.002 0.000 0.217 76 A C 2.217 179.834 177.584 0.054 0.000 1.175 76 A CA 1.346 53.443 52.037 0.101 0.000 0.627 76 A CB -0.407 18.634 19.000 0.068 0.000 0.815 76 A HN 0.209 nan 8.150 nan 0.000 0.443 77 E N -0.358 119.847 120.200 0.009 0.000 2.072 77 E HA -0.160 4.192 4.350 0.002 0.000 0.191 77 E C 1.969 178.543 176.600 -0.042 0.000 0.985 77 E CA 1.070 57.454 56.400 -0.027 0.000 0.801 77 E CB -0.544 29.117 29.700 -0.065 0.000 0.750 77 E HN 0.517 nan 8.360 nan 0.000 0.452 78 L N 0.973 122.164 121.223 -0.053 0.000 2.042 78 L HA -0.052 4.290 4.340 0.002 0.000 0.210 78 L C 2.157 179.039 176.870 0.020 0.000 1.076 78 L CA 2.214 56.998 54.840 -0.093 0.000 0.749 78 L CB -0.915 41.080 42.059 -0.107 0.000 0.893 78 L HN 0.139 nan 8.230 nan 0.000 0.432 79 G N -1.076 107.790 108.800 0.110 0.000 2.498 79 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 79 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 79 G C 1.610 176.579 174.900 0.115 0.000 1.119 79 G CA 0.717 45.909 45.100 0.155 0.000 0.766 79 G HN 0.446 nan 8.290 nan 0.000 0.552 80 K N -0.278 120.162 120.400 0.066 0.000 2.288 80 K HA 0.049 4.371 4.320 0.002 0.000 0.201 80 K C 2.295 178.934 176.600 0.065 0.000 1.048 80 K CA 1.234 57.552 56.287 0.052 0.000 0.956 80 K CB 0.165 32.678 32.500 0.022 0.000 0.746 80 K HN 0.433 nan 8.250 nan 0.000 0.461 81 V N -4.662 115.294 119.914 0.069 0.000 3.359 81 V HA 0.207 4.328 4.120 0.002 0.000 0.245 81 V C -0.094 176.204 176.094 0.339 0.000 1.247 81 V CA -0.405 61.963 62.300 0.113 0.000 1.145 81 V CB 0.092 31.897 31.823 -0.029 0.000 0.906 81 V HN 0.150 nan 8.190 nan 0.000 0.464 82 W N 2.817 124.140 121.300 0.038 0.000 2.319 82 W HA 0.580 5.241 4.660 0.002 0.000 0.288 82 W C -2.206 174.397 176.519 0.140 0.000 0.959 82 W CA -2.829 54.562 57.345 0.076 0.000 1.784 82 W CB 0.601 30.072 29.460 0.017 0.000 1.848 82 W HN 0.182 nan 8.180 nan 0.000 0.408 83 P HA -0.105 nan 4.420 nan 0.000 0.223 83 P C 0.290 177.729 177.300 0.231 0.000 1.151 83 P CA 1.394 64.630 63.100 0.226 0.000 0.787 83 P CB 0.835 32.620 31.700 0.143 0.000 0.788 84 K N 0.147 120.683 120.400 0.226 0.000 2.371 84 K HA 0.525 4.847 4.320 0.002 0.000 0.251 84 K C -0.181 176.558 176.600 0.232 0.000 0.934 84 K CA -0.629 55.754 56.287 0.159 0.000 0.798 84 K CB 2.186 34.706 32.500 0.034 0.000 1.204 84 K HN 0.024 nan 8.250 nan 0.000 0.427 85 F N -1.456 118.469 119.950 -0.040 0.000 2.789 85 F HA 0.485 5.013 4.527 0.002 0.000 0.319 85 F C -0.350 175.395 175.800 -0.092 0.000 1.168 85 F CA -1.023 56.892 58.000 -0.143 0.000 0.934 85 F CB 0.959 39.915 39.000 -0.074 0.000 1.375 85 F HN 0.279 nan 8.300 nan 0.000 0.480 86 D N 0.273 120.646 120.400 -0.045 0.000 2.462 86 D HA 0.463 5.105 4.640 0.002 0.000 0.221 86 D C 0.533 176.798 176.300 -0.058 0.000 1.173 86 D CA 0.761 54.692 54.000 -0.115 0.000 0.831 86 D CB 0.880 41.630 40.800 -0.082 0.000 1.001 86 D HN 1.096 nan 8.370 nan 0.000 0.499 87 G N 1.331 110.143 108.800 0.020 0.000 2.343 87 G HA2 0.189 4.151 3.960 0.002 0.000 0.465 87 G HA3 0.189 4.151 3.960 0.002 0.000 0.465 87 G C -1.387 173.802 174.900 0.481 0.000 1.282 87 G CA -0.892 44.269 45.100 0.100 0.000 0.996 87 G HN 0.135 nan 8.290 nan 0.000 0.521 88 F N -2.170 117.963 119.950 0.304 0.000 2.668 88 F HA 0.813 5.341 4.527 0.002 0.000 0.309 88 F C -0.744 175.216 175.800 0.268 0.000 1.117 88 F CA -1.611 56.587 58.000 0.330 0.000 0.951 88 F CB 1.531 40.784 39.000 0.421 0.000 1.323 88 F HN 0.557 nan 8.300 nan 0.000 0.451 89 V N 2.341 122.554 119.914 0.497 0.000 2.370 89 V HA 0.267 4.389 4.120 0.002 0.000 0.283 89 V C -0.642 175.722 176.094 0.449 0.000 1.023 89 V CA -0.446 62.065 62.300 0.351 0.000 0.857 89 V CB 0.965 32.905 31.823 0.195 0.000 0.985 89 V HN 0.938 nan 8.190 nan 0.000 0.443 90 H N 4.142 123.400 119.070 0.313 0.000 2.641 90 H HA 0.395 4.952 4.556 0.002 0.000 0.295 90 H C -0.526 174.832 175.328 0.051 0.000 1.070 90 H CA -0.049 56.137 56.048 0.229 0.000 1.257 90 H CB 1.433 31.347 29.762 0.252 0.000 1.393 90 H HN 0.594 nan 8.280 nan 0.000 0.464 91 S N 7.250 122.852 115.700 -0.163 0.000 2.062 91 S HA 0.399 4.870 4.470 0.002 0.000 0.163 91 S C -0.776 173.710 174.600 -0.189 0.000 1.612 91 S CA -0.538 57.583 58.200 -0.132 0.000 1.251 91 S CB -0.715 62.479 63.200 -0.010 0.000 1.174 91 S HN 0.614 nan 8.310 nan 0.000 0.428 92 I N 1.671 122.026 120.570 -0.358 0.000 2.569 92 I HA 0.672 4.843 4.170 0.002 0.000 0.290 92 I C 0.100 176.137 176.117 -0.134 0.000 1.088 92 I CA -0.706 60.443 61.300 -0.252 0.000 1.047 92 I CB 2.394 40.196 38.000 -0.329 0.000 1.237 92 I HN 0.506 nan 8.210 nan 0.000 0.421 93 G N 4.911 113.705 108.800 -0.011 0.000 2.742 93 G HA2 0.730 4.691 3.960 0.002 0.000 0.296 93 G HA3 0.730 4.691 3.960 0.002 0.000 0.296 93 G C -2.159 172.832 174.900 0.152 0.000 1.436 93 G CA -0.440 44.690 45.100 0.050 0.000 0.928 93 G HN 0.374 nan 8.290 nan 0.000 0.520 94 F N 0.952 120.878 119.950 -0.040 0.000 2.672 94 F HA 0.759 5.287 4.527 0.003 0.000 0.311 94 F C -0.940 174.832 175.800 -0.047 0.000 1.113 94 F CA -0.415 57.562 58.000 -0.039 0.000 0.996 94 F CB 1.917 40.906 39.000 -0.019 0.000 1.286 94 F HN 1.023 nan 8.300 nan 0.000 0.441 95 A N 5.004 127.205 122.820 -1.032 0.000 2.515 95 A HA 0.847 5.168 4.320 0.002 0.000 0.298 95 A C -3.085 173.804 177.584 -1.157 0.000 1.059 95 A CA -1.873 49.673 52.037 -0.818 0.000 0.698 95 A CB 1.531 20.280 19.000 -0.418 0.000 1.289 95 A HN 0.413 nan 8.150 nan 0.000 0.404 96 P HA 0.134 nan 4.420 nan 0.000 0.264 96 P C 1.346 178.511 177.300 -0.225 0.000 1.193 96 P CA 0.854 63.778 63.100 -0.293 0.000 0.763 96 P CB 0.711 32.387 31.700 -0.040 0.000 0.810 97 G N 4.012 112.730 108.800 -0.137 0.000 2.556 97 G HA2 -0.344 3.618 3.960 0.002 0.000 0.220 97 G HA3 -0.344 3.618 3.960 0.002 0.000 0.220 97 G C 1.127 175.994 174.900 -0.055 0.000 1.156 97 G CA 1.192 46.243 45.100 -0.082 0.000 0.766 97 G HN 0.623 nan 8.290 nan 0.000 0.583 98 D N 0.118 120.500 120.400 -0.031 0.000 2.265 98 D HA -0.141 4.501 4.640 0.002 0.000 0.208 98 D C 2.013 178.303 176.300 -0.015 0.000 0.977 98 D CA 1.071 55.063 54.000 -0.014 0.000 0.871 98 D CB -0.451 40.348 40.800 -0.002 0.000 0.925 98 D HN 0.308 nan 8.370 nan 0.000 0.485 99 Q N 0.036 119.815 119.800 -0.035 0.000 2.224 99 Q HA 0.070 4.412 4.340 0.002 0.000 0.203 99 Q C 1.873 177.872 176.000 -0.002 0.000 0.970 99 Q CA 0.492 56.284 55.803 -0.018 0.000 0.865 99 Q CB -0.005 28.702 28.738 -0.052 0.000 0.922 99 Q HN 0.485 nan 8.270 nan 0.000 0.445 100 L N 0.929 122.136 121.223 -0.026 0.000 2.851 100 L HA 0.257 4.598 4.340 0.002 0.000 0.237 100 L C -0.342 176.547 176.870 0.032 0.000 1.257 100 L CA -0.241 54.596 54.840 -0.004 0.000 1.061 100 L CB 0.036 42.069 42.059 -0.042 0.000 1.372 100 L HN -0.078 nan 8.230 nan 0.000 0.493 101 D N 0.224 120.646 120.400 0.037 0.000 2.855 101 D HA 0.559 5.201 4.640 0.002 0.000 0.241 101 D C 0.252 176.581 176.300 0.048 0.000 1.277 101 D CA 0.525 54.551 54.000 0.043 0.000 0.918 101 D CB 1.703 42.520 40.800 0.028 0.000 1.462 101 D HN 0.214 nan 8.370 nan 0.000 0.559 102 G N 3.188 112.023 108.800 0.059 0.000 2.725 102 G HA2 -0.159 3.802 3.960 0.002 0.000 0.220 102 G HA3 -0.159 3.802 3.960 0.002 0.000 0.220 102 G C -0.276 174.669 174.900 0.076 0.000 1.357 102 G CA -0.378 44.756 45.100 0.057 0.000 0.866 102 G HN 0.736 nan 8.290 nan 0.000 0.548 103 D N -0.280 120.159 120.400 0.065 0.000 2.752 103 D HA -0.057 4.584 4.640 0.002 0.000 0.225 103 D C 1.358 177.715 176.300 0.095 0.000 1.104 103 D CA 0.797 54.845 54.000 0.079 0.000 0.832 103 D CB 0.245 41.072 40.800 0.045 0.000 1.161 103 D HN 0.595 nan 8.370 nan 0.000 0.505 104 Y N 4.658 124.983 120.300 0.043 0.000 2.128 104 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 104 Y C 1.865 177.792 175.900 0.046 0.000 1.154 104 Y CA 1.622 59.751 58.100 0.048 0.000 1.149 104 Y CB -0.438 38.059 38.460 0.061 0.000 0.976 104 Y HN 0.329 nan 8.280 nan 0.000 0.505 105 V N 1.249 120.997 119.914 -0.276 0.000 2.407 105 V HA -0.308 3.814 4.120 0.002 0.000 0.248 105 V C 2.054 178.011 176.094 -0.229 0.000 1.055 105 V CA 2.132 64.222 62.300 -0.349 0.000 1.049 105 V CB -0.765 30.986 31.823 -0.120 0.000 0.662 105 V HN 0.459 nan 8.190 nan 0.000 0.455 106 N N 0.481 119.108 118.700 -0.121 0.000 2.270 106 N HA -0.020 4.722 4.740 0.002 0.000 0.181 106 N C 1.805 177.268 175.510 -0.079 0.000 1.016 106 N CA 1.499 54.503 53.050 -0.077 0.000 0.870 106 N CB -0.280 38.187 38.487 -0.033 0.000 0.979 106 N HN 0.506 nan 8.380 nan 0.000 0.431 107 A N 0.587 123.357 122.820 -0.083 0.000 1.935 107 A HA 0.068 4.389 4.320 0.002 0.000 0.214 107 A C 1.147 178.693 177.584 -0.062 0.000 1.178 107 A CA 0.088 52.097 52.037 -0.047 0.000 0.640 107 A CB -0.337 18.665 19.000 0.003 0.000 0.825 107 A HN 0.090 nan 8.150 nan 0.000 0.447 108 V N 1.958 121.781 119.914 -0.152 0.000 2.740 108 V HA 0.412 4.534 4.120 0.002 0.000 0.303 108 V C 0.519 176.584 176.094 -0.049 0.000 1.054 108 V CA 0.910 63.156 62.300 -0.091 0.000 1.106 108 V CB 0.989 32.682 31.823 -0.216 0.000 0.957 108 V HN 0.696 nan 8.190 nan 0.000 0.486 109 T N 3.164 117.733 114.554 0.026 0.000 2.901 109 T HA 0.426 4.778 4.350 0.002 0.000 0.293 109 T C 0.823 175.559 174.700 0.060 0.000 1.084 109 T CA -0.534 61.578 62.100 0.020 0.000 1.008 109 T CB 1.544 70.424 68.868 0.021 0.000 1.170 109 T HN 0.604 nan 8.240 nan 0.000 0.509 110 R N 0.163 120.672 120.500 0.014 0.000 2.083 110 R HA -0.153 4.189 4.340 0.002 0.000 0.237 110 R C 2.118 178.476 176.300 0.097 0.000 1.137 110 R CA 2.138 58.243 56.100 0.008 0.000 0.951 110 R CB -0.340 29.940 30.300 -0.034 0.000 0.851 110 R HN 0.828 nan 8.270 nan 0.000 0.434 111 E N -0.714 119.537 120.200 0.084 0.000 2.107 111 E HA -0.064 4.287 4.350 0.002 0.000 0.191 111 E C 1.753 178.436 176.600 0.137 0.000 0.982 111 E CA 1.543 58.004 56.400 0.102 0.000 0.809 111 E CB -0.448 29.294 29.700 0.070 0.000 0.756 111 E HN 0.457 nan 8.360 nan 0.000 0.459 112 G N -0.090 108.787 108.800 0.127 0.000 2.440 112 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 112 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 112 G C 1.523 176.533 174.900 0.183 0.000 1.154 112 G CA 0.822 45.992 45.100 0.117 0.000 0.767 112 G HN 0.390 nan 8.290 nan 0.000 0.552 113 F N 1.611 121.616 119.950 0.092 0.000 2.102 113 F HA -0.002 4.526 4.527 0.002 0.000 0.298 113 F C 2.605 178.528 175.800 0.205 0.000 1.105 113 F CA 2.133 60.235 58.000 0.170 0.000 1.239 113 F CB -0.177 38.882 39.000 0.097 0.000 0.991 113 F HN 0.146 nan 8.300 nan 0.000 0.474 114 K N 0.651 121.315 120.400 0.440 0.000 2.009 114 K HA -0.205 4.116 4.320 0.002 0.000 0.210 114 K C 2.164 178.881 176.600 0.194 0.000 1.049 114 K CA 2.330 58.794 56.287 0.295 0.000 0.929 114 K CB -0.495 32.129 32.500 0.207 0.000 0.714 114 K HN 0.421 nan 8.250 nan 0.000 0.440 115 I N 1.122 121.795 120.570 0.172 0.000 2.179 115 I HA -0.260 3.912 4.170 0.002 0.000 0.242 115 I C 2.565 178.771 176.117 0.148 0.000 1.088 115 I CA 1.221 62.623 61.300 0.169 0.000 1.357 115 I CB -0.385 37.730 38.000 0.192 0.000 1.051 115 I HN 0.310 nan 8.210 nan 0.000 0.409 116 A N 0.196 123.059 122.820 0.072 0.000 1.908 116 A HA -0.274 4.047 4.320 0.002 0.000 0.218 116 A C 2.061 179.596 177.584 -0.082 0.000 1.181 116 A CA 1.998 54.006 52.037 -0.047 0.000 0.627 116 A CB -0.998 17.909 19.000 -0.155 0.000 0.818 116 A HN 0.445 nan 8.150 nan 0.000 0.445 117 H N -1.156 117.842 119.070 -0.121 0.000 2.395 117 H HA -0.030 4.528 4.556 0.002 0.000 0.299 117 H C 1.947 177.312 175.328 0.062 0.000 1.070 117 H CA 1.497 57.492 56.048 -0.088 0.000 1.356 117 H CB -0.181 29.456 29.762 -0.209 0.000 1.401 117 H HN 0.627 nan 8.280 nan 0.000 0.524 118 D N 0.083 120.607 120.400 0.207 0.000 2.084 118 D HA -0.135 4.506 4.640 0.002 0.000 0.194 118 D C 1.860 178.308 176.300 0.248 0.000 0.990 118 D CA 1.227 55.365 54.000 0.230 0.000 0.826 118 D CB -0.007 40.898 40.800 0.174 0.000 0.971 118 D HN 0.135 nan 8.370 nan 0.000 0.453 119 I N 0.219 120.910 120.570 0.202 0.000 2.286 119 I HA -0.109 4.062 4.170 0.002 0.000 0.245 119 I C 2.263 178.500 176.117 0.200 0.000 1.104 119 I CA 0.940 62.359 61.300 0.198 0.000 1.397 119 I CB -1.204 36.922 38.000 0.211 0.000 1.072 119 I HN 0.016 nan 8.210 nan 0.000 0.417 120 S N -0.356 115.433 115.700 0.149 0.000 2.470 120 S HA -0.020 4.451 4.470 0.002 0.000 0.225 120 S C 2.019 176.721 174.600 0.170 0.000 1.006 120 S CA 1.068 59.346 58.200 0.129 0.000 0.934 120 S CB 0.308 63.514 63.200 0.011 0.000 0.778 120 S HN 0.460 nan 8.310 nan 0.000 0.517 121 S N -0.436 115.358 115.700 0.157 0.000 3.148 121 S HA 0.150 4.621 4.470 0.002 0.000 0.246 121 S C 1.510 176.229 174.600 0.198 0.000 1.041 121 S CA -0.278 58.020 58.200 0.164 0.000 0.813 121 S CB -0.790 62.487 63.200 0.129 0.000 0.813 121 S HN 0.397 nan 8.310 nan 0.000 0.546 122 Y N 3.453 123.835 120.300 0.137 0.000 2.151 122 Y HA -0.173 4.378 4.550 0.002 0.000 0.284 122 Y C 2.587 178.570 175.900 0.138 0.000 1.166 122 Y CA 2.391 60.565 58.100 0.123 0.000 1.163 122 Y CB -0.753 37.770 38.460 0.105 0.000 0.974 122 Y HN 0.490 nan 8.280 nan 0.000 0.511 123 S N -0.413 115.332 115.700 0.075 0.000 2.402 123 S HA -0.277 4.195 4.470 0.002 0.000 0.233 123 S C 1.977 176.581 174.600 0.006 0.000 1.030 123 S CA 1.255 59.489 58.200 0.057 0.000 1.003 123 S CB -1.421 61.940 63.200 0.269 0.000 0.813 123 S HN 0.493 nan 8.310 nan 0.000 0.477 124 F N 2.085 121.846 119.950 -0.316 0.000 2.134 124 F HA 0.054 4.582 4.527 0.003 0.000 0.299 124 F C 2.421 178.120 175.800 -0.168 0.000 1.097 124 F CA 1.020 58.739 58.000 -0.467 0.000 1.264 124 F CB -0.871 37.736 39.000 -0.655 0.000 1.001 124 F HN 0.188 nan 8.300 nan 0.000 0.479 125 V N 0.159 119.912 119.914 -0.268 0.000 2.719 125 V HA -0.043 4.079 4.120 0.002 0.000 0.252 125 V C 2.389 178.279 176.094 -0.340 0.000 1.065 125 V CA 1.418 63.516 62.300 -0.337 0.000 1.086 125 V CB -0.721 30.957 31.823 -0.241 0.000 0.700 125 V HN 0.400 nan 8.190 nan 0.000 0.467 126 A N -0.407 122.103 122.820 -0.516 0.000 1.902 126 A HA -0.208 4.114 4.320 0.002 0.000 0.217 126 A C 2.182 179.725 177.584 -0.070 0.000 1.181 126 A CA 2.226 54.075 52.037 -0.313 0.000 0.623 126 A CB -0.448 18.383 19.000 -0.282 0.000 0.818 126 A HN 0.539 nan 8.150 nan 0.000 0.443 127 M N -0.665 118.917 119.600 -0.029 0.000 2.132 127 M HA -0.121 4.361 4.480 0.002 0.000 0.263 127 M C 2.552 178.890 176.300 0.063 0.000 1.065 127 M CA 1.335 56.664 55.300 0.048 0.000 1.122 127 M CB -0.405 32.077 32.600 -0.197 0.000 1.365 127 M HN 0.484 nan 8.290 nan 0.000 0.411 128 A N 0.683 123.571 122.820 0.114 0.000 1.902 128 A HA -0.192 4.129 4.320 0.002 0.000 0.217 128 A C 2.085 179.641 177.584 -0.046 0.000 1.181 128 A CA 1.805 53.888 52.037 0.077 0.000 0.623 128 A CB -0.547 18.395 19.000 -0.098 0.000 0.818 128 A HN 0.420 nan 8.150 nan 0.000 0.443 129 K N -0.403 119.962 120.400 -0.058 0.000 2.063 129 K HA -0.082 4.239 4.320 0.002 0.000 0.208 129 K C 2.114 178.678 176.600 -0.060 0.000 1.048 129 K CA 1.235 57.493 56.287 -0.047 0.000 0.928 129 K CB -0.289 32.203 32.500 -0.012 0.000 0.713 129 K HN 0.453 nan 8.250 nan 0.000 0.442 130 A N 0.567 123.349 122.820 -0.062 0.000 2.119 130 A HA -0.091 4.230 4.320 0.002 0.000 0.216 130 A C 2.043 179.411 177.584 -0.359 0.000 1.152 130 A CA 1.222 53.210 52.037 -0.081 0.000 0.708 130 A CB -0.454 18.630 19.000 0.140 0.000 0.805 130 A HN 0.615 nan 8.150 nan 0.000 0.460 131 C N -2.973 116.016 119.300 -0.518 0.000 3.255 131 C HA 0.494 4.956 4.460 0.002 0.000 0.282 131 C C 1.947 176.768 174.990 -0.281 0.000 1.441 131 C CA -0.111 58.555 59.018 -0.587 0.000 1.785 131 C CB -1.129 26.011 27.740 -1.001 0.000 2.583 131 C HN 0.597 nan 8.230 nan 0.000 0.615 132 R N 2.754 123.141 120.500 -0.189 0.000 2.103 132 R HA -0.156 4.186 4.340 0.002 0.000 0.242 132 R C 2.117 178.335 176.300 -0.137 0.000 1.142 132 R CA 2.475 58.489 56.100 -0.144 0.000 0.960 132 R CB -0.177 30.062 30.300 -0.102 0.000 0.858 132 R HN 0.728 nan 8.270 nan 0.000 0.439 133 S N -0.838 114.796 115.700 -0.109 0.000 2.603 133 S HA 0.006 4.477 4.470 0.002 0.000 0.220 133 S C 1.579 176.132 174.600 -0.079 0.000 0.967 133 S CA 0.394 58.546 58.200 -0.080 0.000 0.920 133 S CB 0.155 63.326 63.200 -0.048 0.000 0.773 133 S HN 0.326 nan 8.310 nan 0.000 0.529 134 M N 0.817 120.352 119.600 -0.108 0.000 2.441 134 M HA 0.360 4.841 4.480 0.002 0.000 0.244 134 M C -0.312 175.834 176.300 -0.258 0.000 1.122 134 M CA 0.177 55.432 55.300 -0.076 0.000 1.041 134 M CB 0.090 32.748 32.600 0.097 0.000 1.438 134 M HN 0.220 nan 8.290 nan 0.000 0.484 135 L N 1.418 122.440 121.223 -0.336 0.000 2.305 135 L HA 0.240 4.582 4.340 0.002 0.000 0.281 135 L C 0.199 176.920 176.870 -0.249 0.000 1.085 135 L CA -0.588 53.999 54.840 -0.420 0.000 0.813 135 L CB 0.279 42.115 42.059 -0.373 0.000 1.157 135 L HN 0.135 nan 8.230 nan 0.000 0.436 136 N N 3.214 121.775 118.700 -0.232 0.000 2.467 136 N HA 0.250 4.991 4.740 0.002 0.000 0.262 136 N C -2.350 173.080 175.510 -0.133 0.000 1.234 136 N CA -1.348 51.614 53.050 -0.147 0.000 0.952 136 N CB 0.472 38.883 38.487 -0.127 0.000 1.158 136 N HN 0.278 nan 8.380 nan 0.000 0.463 137 P HA 0.063 nan 4.420 nan 0.000 0.265 137 P C 0.662 177.908 177.300 -0.090 0.000 1.187 137 P CA 0.519 63.565 63.100 -0.089 0.000 0.766 137 P CB 0.269 31.928 31.700 -0.068 0.000 0.820 138 G N 1.201 109.947 108.800 -0.090 0.000 2.159 138 G HA2 -0.227 3.734 3.960 0.002 0.000 0.256 138 G HA3 -0.227 3.734 3.960 0.002 0.000 0.256 138 G C 0.367 175.206 174.900 -0.102 0.000 0.977 138 G CA -0.002 45.045 45.100 -0.087 0.000 0.652 138 G HN 0.594 nan 8.290 nan 0.000 0.531 139 S N -0.031 115.595 115.700 -0.124 0.000 2.603 139 S HA 0.737 5.209 4.470 0.002 0.000 0.268 139 S C 0.474 174.992 174.600 -0.137 0.000 1.317 139 S CA 0.438 58.552 58.200 -0.143 0.000 1.012 139 S CB 1.634 64.713 63.200 -0.201 0.000 0.926 139 S HN 1.699 nan 8.310 nan 0.000 0.539 140 A N 2.193 124.934 122.820 -0.131 0.000 2.422 140 A HA 0.723 5.045 4.320 0.002 0.000 0.302 140 A C -1.088 176.399 177.584 -0.161 0.000 1.041 140 A CA -0.710 51.249 52.037 -0.130 0.000 0.708 140 A CB 0.775 19.713 19.000 -0.102 0.000 1.257 140 A HN 0.715 nan 8.150 nan 0.000 0.414 141 L N 1.931 123.034 121.223 -0.200 0.000 2.334 141 L HA 0.779 5.121 4.340 0.002 0.000 0.273 141 L C -0.895 175.963 176.870 -0.021 0.000 1.013 141 L CA -0.959 53.708 54.840 -0.288 0.000 0.816 141 L CB 1.739 43.501 42.059 -0.496 0.000 1.278 141 L HN 0.672 nan 8.230 nan 0.000 0.431 142 L N 1.373 122.637 121.223 0.069 0.000 2.455 142 L HA 0.692 5.033 4.340 0.002 0.000 0.264 142 L C -0.496 176.371 176.870 -0.005 0.000 0.968 142 L CA 0.247 55.136 54.840 0.082 0.000 0.827 142 L CB 2.375 44.465 42.059 0.053 0.000 1.317 142 L HN 0.632 nan 8.230 nan 0.000 0.407 143 T N 3.687 118.121 114.554 -0.201 0.000 2.888 143 T HA 0.694 5.045 4.350 0.002 0.000 0.288 143 T C -1.679 172.952 174.700 -0.116 0.000 1.063 143 T CA -0.617 61.289 62.100 -0.324 0.000 1.010 143 T CB 0.929 69.255 68.868 -0.904 0.000 1.214 143 T HN 0.435 nan 8.240 nan 0.000 0.533 144 L N 2.723 123.911 121.223 -0.058 0.000 2.333 144 L HA 0.630 4.971 4.340 0.002 0.000 0.280 144 L C 0.251 177.133 176.870 0.019 0.000 1.004 144 L CA -0.273 54.562 54.840 -0.007 0.000 0.820 144 L CB 1.300 43.364 42.059 0.009 0.000 1.247 144 L HN 0.743 nan 8.230 nan 0.000 0.416 145 S N 2.985 118.708 115.700 0.039 0.000 2.823 145 S HA 0.779 5.251 4.470 0.002 0.000 0.316 145 S C -1.682 173.021 174.600 0.172 0.000 1.116 145 S CA -0.264 57.988 58.200 0.086 0.000 0.911 145 S CB 1.847 65.070 63.200 0.039 0.000 1.276 145 S HN 0.433 nan 8.310 nan 0.000 0.565 146 Y N 0.357 120.666 120.300 0.015 0.000 2.581 146 Y HA 0.414 4.966 4.550 0.002 0.000 0.337 146 Y C 0.165 176.054 175.900 -0.019 0.000 1.108 146 Y CA -0.912 57.172 58.100 -0.026 0.000 1.033 146 Y CB 0.927 39.329 38.460 -0.098 0.000 1.318 146 Y HN 0.534 nan 8.280 nan 0.000 0.459 147 L N 3.640 124.360 121.223 -0.839 0.000 2.270 147 L HA -0.043 4.298 4.340 0.002 0.000 0.217 147 L C 1.928 178.529 176.870 -0.449 0.000 1.107 147 L CA 2.697 57.193 54.840 -0.573 0.000 0.772 147 L CB -0.903 40.824 42.059 -0.554 0.000 0.902 147 L HN 1.007 nan 8.230 nan 0.000 0.439 148 G N -1.603 106.853 108.800 -0.572 0.000 2.498 148 G HA2 -0.183 3.779 3.960 0.002 0.000 0.219 148 G HA3 -0.183 3.779 3.960 0.002 0.000 0.219 148 G C 1.580 176.529 174.900 0.082 0.000 1.119 148 G CA 0.657 45.691 45.100 -0.110 0.000 0.766 148 G HN 0.621 nan 8.290 nan 0.000 0.552 149 A N 0.841 123.697 122.820 0.059 0.000 1.969 149 A HA 0.049 4.370 4.320 0.002 0.000 0.218 149 A C 2.140 179.751 177.584 0.044 0.000 1.169 149 A CA 1.710 53.792 52.037 0.074 0.000 0.635 149 A CB -0.152 18.889 19.000 0.069 0.000 0.810 149 A HN 0.468 nan 8.150 nan 0.000 0.445 150 E N -0.947 119.264 120.200 0.018 0.000 2.307 150 E HA 0.070 4.422 4.350 0.002 0.000 0.195 150 E C 0.262 176.868 176.600 0.009 0.000 0.975 150 E CA 0.155 56.569 56.400 0.023 0.000 0.878 150 E CB 0.228 29.950 29.700 0.037 0.000 0.845 150 E HN 0.414 nan 8.360 nan 0.000 0.488 151 R N 0.402 120.897 120.500 -0.008 0.000 2.854 151 R HA 0.628 4.969 4.340 0.002 0.000 0.271 151 R C -0.921 175.384 176.300 0.008 0.000 0.994 151 R CA -0.876 55.223 56.100 -0.002 0.000 0.945 151 R CB 1.562 31.859 30.300 -0.006 0.000 1.194 151 R HN -0.065 nan 8.270 nan 0.000 0.476 152 A N 2.843 125.672 122.820 0.015 0.000 2.347 152 A HA 0.429 4.750 4.320 0.002 0.000 0.287 152 A C 0.021 177.631 177.584 0.043 0.000 1.199 152 A CA -0.208 51.841 52.037 0.021 0.000 0.851 152 A CB -0.141 18.868 19.000 0.014 0.000 1.118 152 A HN 0.587 nan 8.150 nan 0.000 0.525 153 I N 4.296 124.911 120.570 0.075 0.000 2.406 153 I HA 0.292 4.463 4.170 0.002 0.000 0.290 153 I C -2.183 174.012 176.117 0.130 0.000 0.999 153 I CA -2.298 59.059 61.300 0.095 0.000 1.124 153 I CB 2.157 40.213 38.000 0.094 0.000 1.289 153 I HN 0.435 nan 8.210 nan 0.000 0.441 154 P HA 0.011 nan 4.420 nan 0.000 0.261 154 P C 0.033 177.419 177.300 0.143 0.000 1.173 154 P CA 0.514 63.679 63.100 0.108 0.000 0.760 154 P CB 0.209 31.954 31.700 0.075 0.000 0.783 155 N N 0.108 118.895 118.700 0.145 0.000 2.951 155 N HA -0.305 4.436 4.740 0.002 0.000 0.218 155 N C 0.901 176.522 175.510 0.185 0.000 0.858 155 N CA 1.420 54.558 53.050 0.147 0.000 1.050 155 N CB -1.787 36.776 38.487 0.127 0.000 1.012 155 N HN 0.482 nan 8.380 nan 0.000 0.611 156 Y N 2.306 122.653 120.300 0.078 0.000 2.293 156 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 156 Y C 1.486 177.414 175.900 0.046 0.000 1.137 156 Y CA 2.043 60.186 58.100 0.073 0.000 1.202 156 Y CB 0.002 38.537 38.460 0.126 0.000 0.990 156 Y HN 0.147 nan 8.280 nan 0.000 0.537 157 N N -0.855 117.889 118.700 0.074 0.000 1.127 157 N HA -0.357 4.384 4.740 0.002 0.000 0.124 157 N C 1.197 176.656 175.510 -0.084 0.000 0.690 157 N CA 1.910 54.989 53.050 0.049 0.000 0.874 157 N CB -1.469 37.144 38.487 0.211 0.000 1.192 157 N HN 0.233 nan 8.380 nan 0.000 0.573 158 V N 1.188 121.149 119.914 0.080 0.000 2.867 158 V HA -0.153 3.969 4.120 0.002 0.000 0.260 158 V C 2.245 178.215 176.094 -0.207 0.000 1.099 158 V CA 1.684 64.010 62.300 0.043 0.000 1.122 158 V CB -0.403 31.524 31.823 0.173 0.000 0.708 158 V HN 0.355 nan 8.190 nan 0.000 0.490 159 M N -0.189 119.176 119.600 -0.391 0.000 2.279 159 M HA -0.080 4.402 4.480 0.002 0.000 0.264 159 M C 2.196 178.254 176.300 -0.404 0.000 1.062 159 M CA 1.709 56.658 55.300 -0.585 0.000 1.099 159 M CB -1.684 30.272 32.600 -1.073 0.000 1.394 159 M HN 0.482 nan 8.290 nan 0.000 0.426 160 G N 0.090 108.759 108.800 -0.218 0.000 2.402 160 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 160 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 160 G C 1.457 176.358 174.900 0.002 0.000 1.162 160 G CA 0.452 45.624 45.100 0.121 0.000 0.777 160 G HN 0.337 nan 8.290 nan 0.000 0.539 161 L N 1.277 122.454 121.223 -0.077 0.000 2.093 161 L HA 0.137 4.478 4.340 0.002 0.000 0.208 161 L C 3.237 180.005 176.870 -0.170 0.000 1.085 161 L CA 1.622 56.450 54.840 -0.020 0.000 0.755 161 L CB -0.702 41.433 42.059 0.127 0.000 0.904 161 L HN 0.258 nan 8.230 nan 0.000 0.435 162 A N -0.795 121.707 122.820 -0.529 0.000 1.902 162 A HA -0.159 4.162 4.320 0.002 0.000 0.217 162 A C 2.293 179.749 177.584 -0.214 0.000 1.181 162 A CA 1.336 52.956 52.037 -0.695 0.000 0.623 162 A CB -0.310 18.304 19.000 -0.643 0.000 0.818 162 A HN 0.219 nan 8.150 nan 0.000 0.443 163 K N -0.005 120.348 120.400 -0.078 0.000 2.148 163 K HA 0.025 4.346 4.320 0.002 0.000 0.204 163 K C 2.208 178.838 176.600 0.051 0.000 1.050 163 K CA 1.188 57.499 56.287 0.041 0.000 0.942 163 K CB -0.738 31.855 32.500 0.155 0.000 0.724 163 K HN 0.450 nan 8.250 nan 0.000 0.446 164 A N 1.087 123.935 122.820 0.048 0.000 1.902 164 A HA -0.174 4.148 4.320 0.002 0.000 0.217 164 A C 2.444 180.082 177.584 0.091 0.000 1.181 164 A CA 2.209 54.289 52.037 0.073 0.000 0.623 164 A CB -0.697 18.351 19.000 0.080 0.000 0.818 164 A HN 0.323 nan 8.150 nan 0.000 0.443 165 S N -0.766 114.989 115.700 0.091 0.000 2.368 165 S HA -0.158 4.313 4.470 0.002 0.000 0.225 165 S C 1.939 176.614 174.600 0.124 0.000 1.030 165 S CA 1.591 59.868 58.200 0.128 0.000 0.999 165 S CB -0.460 62.852 63.200 0.187 0.000 0.844 165 S HN 0.490 nan 8.310 nan 0.000 0.459 166 L N 1.799 123.079 121.223 0.094 0.000 2.046 166 L HA 0.009 4.350 4.340 0.002 0.000 0.208 166 L C 2.247 179.188 176.870 0.119 0.000 1.077 166 L CA 2.061 56.965 54.840 0.108 0.000 0.747 166 L CB -0.825 41.273 42.059 0.064 0.000 0.896 166 L HN 0.353 nan 8.230 nan 0.000 0.432 167 E N -0.550 119.707 120.200 0.096 0.000 2.106 167 E HA -0.184 4.167 4.350 0.002 0.000 0.192 167 E C 2.147 178.823 176.600 0.127 0.000 0.984 167 E CA 1.002 57.456 56.400 0.091 0.000 0.806 167 E CB -0.273 29.465 29.700 0.063 0.000 0.750 167 E HN 0.657 nan 8.360 nan 0.000 0.458 168 A N 1.661 124.574 122.820 0.155 0.000 1.930 168 A HA -0.204 4.117 4.320 0.002 0.000 0.217 168 A C 1.980 179.743 177.584 0.298 0.000 1.175 168 A CA 1.326 53.501 52.037 0.229 0.000 0.627 168 A CB -0.463 18.679 19.000 0.237 0.000 0.815 168 A HN 0.122 nan 8.150 nan 0.000 0.443 169 N N 0.422 119.261 118.700 0.232 0.000 2.104 169 N HA -0.140 4.602 4.740 0.002 0.000 0.190 169 N C 1.634 177.282 175.510 0.231 0.000 1.024 169 N CA 1.698 54.885 53.050 0.228 0.000 0.853 169 N CB -0.468 38.154 38.487 0.225 0.000 1.008 169 N HN 0.194 nan 8.380 nan 0.000 0.424 170 V N 1.413 121.472 119.914 0.241 0.000 2.255 170 V HA -0.247 3.875 4.120 0.002 0.000 0.247 170 V C 2.451 178.615 176.094 0.115 0.000 1.051 170 V CA 1.764 64.192 62.300 0.214 0.000 1.018 170 V CB -0.414 31.512 31.823 0.171 0.000 0.641 170 V HN 0.351 nan 8.190 nan 0.000 0.445 171 R N -1.265 119.293 120.500 0.096 0.000 2.080 171 R HA -0.196 4.146 4.340 0.002 0.000 0.236 171 R C 2.320 178.589 176.300 -0.051 0.000 1.137 171 R CA 2.243 58.341 56.100 -0.002 0.000 0.943 171 R CB -0.612 29.657 30.300 -0.052 0.000 0.846 171 R HN 0.522 nan 8.270 nan 0.000 0.431 172 Y N 0.487 120.801 120.300 0.023 0.000 2.181 172 Y HA -0.160 4.392 4.550 0.002 0.000 0.288 172 Y C 2.506 178.396 175.900 -0.017 0.000 1.146 172 Y CA 1.402 59.508 58.100 0.010 0.000 1.164 172 Y CB -0.163 38.311 38.460 0.023 0.000 0.982 172 Y HN 0.013 nan 8.280 nan 0.000 0.515 173 M N -0.920 118.739 119.600 0.098 0.000 2.132 173 M HA -0.195 4.287 4.480 0.002 0.000 0.263 173 M C 2.541 178.816 176.300 -0.043 0.000 1.065 173 M CA 1.625 56.916 55.300 -0.015 0.000 1.122 173 M CB -0.438 32.092 32.600 -0.117 0.000 1.365 173 M HN 0.300 nan 8.290 nan 0.000 0.411 174 A N 0.518 123.318 122.820 -0.034 0.000 1.908 174 A HA -0.220 4.102 4.320 0.002 0.000 0.218 174 A C 1.879 179.430 177.584 -0.055 0.000 1.181 174 A CA 2.338 54.345 52.037 -0.049 0.000 0.627 174 A CB -0.994 17.984 19.000 -0.037 0.000 0.818 174 A HN 0.519 nan 8.150 nan 0.000 0.445 175 N N -0.028 118.635 118.700 -0.060 0.000 2.188 175 N HA -0.046 4.696 4.740 0.002 0.000 0.184 175 N C 1.706 177.191 175.510 -0.041 0.000 1.018 175 N CA 1.768 54.779 53.050 -0.066 0.000 0.858 175 N CB -0.341 38.078 38.487 -0.112 0.000 0.989 175 N HN 0.369 nan 8.380 nan 0.000 0.426 176 A N 0.111 122.918 122.820 -0.022 0.000 1.897 176 A HA -0.008 4.313 4.320 0.002 0.000 0.215 176 A C 2.050 179.613 177.584 -0.035 0.000 1.181 176 A CA 1.254 53.283 52.037 -0.013 0.000 0.620 176 A CB -0.328 18.676 19.000 0.007 0.000 0.821 176 A HN 0.371 nan 8.150 nan 0.000 0.443 177 M N -0.552 119.016 119.600 -0.053 0.000 2.502 177 M HA 0.116 4.598 4.480 0.002 0.000 0.243 177 M C 2.046 178.303 176.300 -0.071 0.000 1.130 177 M CA 0.533 55.791 55.300 -0.070 0.000 1.055 177 M CB -0.036 32.505 32.600 -0.098 0.000 1.457 177 M HN 0.445 nan 8.290 nan 0.000 0.488 178 G N 2.469 111.231 108.800 -0.063 0.000 2.491 178 G HA2 -0.188 3.774 3.960 0.002 0.000 0.218 178 G HA3 -0.188 3.774 3.960 0.002 0.000 0.218 178 G C -0.902 173.965 174.900 -0.056 0.000 1.180 178 G CA 0.798 45.862 45.100 -0.061 0.000 0.774 178 G HN 0.332 nan 8.290 nan 0.000 0.562 179 P HA -0.092 nan 4.420 nan 0.000 0.217 179 P C 1.531 178.804 177.300 -0.046 0.000 1.148 179 P CA 1.496 64.571 63.100 -0.042 0.000 0.828 179 P CB -0.051 31.629 31.700 -0.035 0.000 0.783 180 E N -0.870 119.298 120.200 -0.053 0.000 2.465 180 E HA 0.135 4.486 4.350 0.002 0.000 0.191 180 E C 0.752 177.311 176.600 -0.068 0.000 1.053 180 E CA 0.544 56.909 56.400 -0.058 0.000 0.869 180 E CB -0.771 28.892 29.700 -0.061 0.000 0.977 180 E HN 0.169 nan 8.360 nan 0.000 0.483 181 G N 0.412 109.170 108.800 -0.070 0.000 2.140 181 G HA2 -0.206 3.756 3.960 0.002 0.000 0.211 181 G HA3 -0.206 3.756 3.960 0.002 0.000 0.211 181 G C -0.165 174.679 174.900 -0.093 0.000 1.013 181 G CA 0.068 45.122 45.100 -0.077 0.000 0.705 181 G HN 0.201 nan 8.290 nan 0.000 0.508 182 V N 0.302 120.157 119.914 -0.099 0.000 2.604 182 V HA 0.711 4.833 4.120 0.002 0.000 0.305 182 V C 0.499 176.527 176.094 -0.109 0.000 1.043 182 V CA -0.945 61.283 62.300 -0.120 0.000 0.888 182 V CB 1.775 33.514 31.823 -0.140 0.000 0.995 182 V HN 0.403 nan 8.190 nan 0.000 0.429 183 R N 2.486 122.918 120.500 -0.113 0.000 2.604 183 R HA 0.869 5.211 4.340 0.002 0.000 0.287 183 R C -1.540 174.702 176.300 -0.097 0.000 0.970 183 R CA -0.751 55.291 56.100 -0.096 0.000 0.946 183 R CB 2.312 32.556 30.300 -0.093 0.000 1.127 183 R HN 0.495 nan 8.270 nan 0.000 0.473 184 V N 2.738 122.613 119.914 -0.064 0.000 2.569 184 V HA 0.423 4.545 4.120 0.002 0.000 0.301 184 V C -0.672 175.440 176.094 0.030 0.000 1.044 184 V CA -0.895 61.391 62.300 -0.024 0.000 0.874 184 V CB 1.654 33.452 31.823 -0.042 0.000 1.002 184 V HN 0.807 nan 8.190 nan 0.000 0.424 185 N N 1.925 120.662 118.700 0.061 0.000 2.902 185 N HA 0.889 5.631 4.740 0.002 0.000 0.268 185 N C -0.779 174.761 175.510 0.049 0.000 1.450 185 N CA -0.453 52.626 53.050 0.047 0.000 0.819 185 N CB 2.732 41.226 38.487 0.013 0.000 1.540 185 N HN 0.779 nan 8.380 nan 0.000 0.545 186 A N 0.223 123.052 122.820 0.015 0.000 2.479 186 A HA 0.785 5.106 4.320 0.002 0.000 0.296 186 A C -1.146 176.428 177.584 -0.017 0.000 1.121 186 A CA -0.523 51.504 52.037 -0.017 0.000 0.743 186 A CB 1.175 20.154 19.000 -0.035 0.000 1.323 186 A HN 0.546 nan 8.150 nan 0.000 0.415 187 I N 0.849 121.411 120.570 -0.014 0.000 2.433 187 I HA 0.350 4.522 4.170 0.002 0.000 0.292 187 I C 0.312 176.415 176.117 -0.024 0.000 1.001 187 I CA -0.329 60.966 61.300 -0.008 0.000 1.119 187 I CB 2.165 40.184 38.000 0.032 0.000 1.289 187 I HN 0.522 nan 8.210 nan 0.000 0.438 188 S N 5.939 121.595 115.700 -0.073 0.000 2.592 188 S HA 0.604 5.075 4.470 0.002 0.000 0.305 188 S C -0.015 174.624 174.600 0.065 0.000 1.118 188 S CA -0.608 57.562 58.200 -0.050 0.000 1.075 188 S CB 0.051 63.104 63.200 -0.246 0.000 1.107 188 S HN 0.628 nan 8.310 nan 0.000 0.503 189 A N 3.903 126.792 122.820 0.116 0.000 2.340 189 A HA 0.702 5.023 4.320 0.002 0.000 0.268 189 A C 0.938 178.643 177.584 0.201 0.000 1.100 189 A CA -0.186 51.931 52.037 0.132 0.000 0.803 189 A CB 0.131 19.189 19.000 0.097 0.000 1.043 189 A HN 0.875 nan 8.150 nan 0.000 0.488 190 G N 0.868 109.758 108.800 0.149 0.000 2.634 190 G HA2 0.488 4.449 3.960 0.002 0.000 0.255 190 G HA3 0.488 4.449 3.960 0.002 0.000 0.255 190 G C -2.496 172.466 174.900 0.104 0.000 1.205 190 G CA -1.067 44.113 45.100 0.133 0.000 0.884 190 G HN 0.596 nan 8.290 nan 0.000 0.549 191 P HA 0.249 nan 4.420 nan 0.000 0.267 191 P C -0.570 176.796 177.300 0.111 0.000 1.205 191 P CA 0.396 63.524 63.100 0.046 0.000 0.765 191 P CB 0.684 32.327 31.700 -0.096 0.000 0.828 192 I N 2.216 122.921 120.570 0.227 0.000 2.619 192 I HA 0.360 4.532 4.170 0.002 0.000 0.292 192 I C 0.640 176.895 176.117 0.230 0.000 1.100 192 I CA -1.136 60.274 61.300 0.182 0.000 1.043 192 I CB 2.755 40.800 38.000 0.075 0.000 1.239 192 I HN 0.162 nan 8.210 nan 0.000 0.420 193 R N 4.352 124.981 120.500 0.215 0.000 2.345 193 R HA 0.281 4.622 4.340 0.002 0.000 0.331 193 R C -0.433 175.846 176.300 -0.036 0.000 1.067 193 R CA 0.299 56.471 56.100 0.119 0.000 0.962 193 R CB 0.272 30.671 30.300 0.164 0.000 0.987 193 R HN 0.841 nan 8.270 nan 0.000 0.451 194 T N -0.304 114.152 114.554 -0.162 0.000 2.864 194 T HA 0.267 4.619 4.350 0.002 0.000 0.289 194 T C 1.366 175.972 174.700 -0.156 0.000 1.082 194 T CA -1.031 60.990 62.100 -0.132 0.000 1.009 194 T CB 1.046 69.840 68.868 -0.124 0.000 1.234 194 T HN 0.400 nan 8.240 nan 0.000 0.526 195 L N 0.716 121.877 121.223 -0.104 0.000 1.989 195 L HA -0.052 4.290 4.340 0.002 0.000 0.211 195 L C 3.200 180.003 176.870 -0.111 0.000 1.071 195 L CA 2.069 56.857 54.840 -0.087 0.000 0.749 195 L CB -0.906 41.125 42.059 -0.047 0.000 0.890 195 L HN 0.964 nan 8.230 nan 0.000 0.431 196 A N -0.405 122.349 122.820 -0.110 0.000 1.972 196 A HA -0.160 4.161 4.320 0.002 0.000 0.219 196 A C 2.502 179.959 177.584 -0.212 0.000 1.169 196 A CA 1.566 53.537 52.037 -0.110 0.000 0.635 196 A CB -0.717 18.242 19.000 -0.068 0.000 0.810 196 A HN 0.438 nan 8.150 nan 0.000 0.446 197 A N -0.184 122.413 122.820 -0.372 0.000 1.948 197 A HA -0.129 4.192 4.320 0.002 0.000 0.220 197 A C 2.338 179.540 177.584 -0.638 0.000 1.177 197 A CA 2.080 53.657 52.037 -0.766 0.000 0.636 197 A CB -0.932 17.267 19.000 -1.336 0.000 0.815 197 A HN 0.477 nan 8.150 nan 0.000 0.449 198 S N -0.458 115.022 115.700 -0.368 0.000 2.465 198 S HA -0.057 4.414 4.470 0.002 0.000 0.241 198 S C 1.776 176.324 174.600 -0.086 0.000 1.000 198 S CA 0.883 58.985 58.200 -0.164 0.000 0.964 198 S CB -0.408 62.734 63.200 -0.095 0.000 0.763 198 S HN 0.796 nan 8.310 nan 0.000 0.512 199 G N 0.643 109.383 108.800 -0.099 0.000 2.744 199 G HA2 0.183 4.144 3.960 0.002 0.000 0.211 199 G HA3 0.183 4.144 3.960 0.002 0.000 0.211 199 G C 0.360 175.244 174.900 -0.026 0.000 1.143 199 G CA -0.152 44.915 45.100 -0.054 0.000 0.788 199 G HN 0.445 nan 8.290 nan 0.000 0.534 200 I N 1.128 121.695 120.570 -0.005 0.000 2.315 200 I HA 0.195 4.367 4.170 0.002 0.000 0.291 200 I C 0.148 176.335 176.117 0.117 0.000 1.006 200 I CA -1.086 60.263 61.300 0.082 0.000 1.265 200 I CB 1.546 39.647 38.000 0.169 0.000 1.387 200 I HN -0.130 nan 8.210 nan 0.000 0.475 201 K N 6.692 127.146 120.400 0.090 0.000 2.473 201 K HA -0.120 4.202 4.320 0.002 0.000 0.277 201 K C -0.073 176.589 176.600 0.103 0.000 1.052 201 K CA 0.586 56.923 56.287 0.083 0.000 1.114 201 K CB -0.055 32.485 32.500 0.066 0.000 0.869 201 K HN 0.584 nan 8.250 nan 0.000 0.481 202 D N 3.218 123.676 120.400 0.097 0.000 2.746 202 D HA -0.241 4.401 4.640 0.002 0.000 0.236 202 D C 0.089 176.447 176.300 0.097 0.000 1.129 202 D CA 0.965 55.014 54.000 0.081 0.000 0.691 202 D CB -1.637 39.192 40.800 0.048 0.000 1.077 202 D HN 0.603 nan 8.370 nan 0.000 0.432 203 F N 0.827 120.779 119.950 0.003 0.000 2.186 203 F HA -0.057 4.471 4.527 0.003 0.000 0.299 203 F C 2.354 178.146 175.800 -0.014 0.000 1.090 203 F CA 1.714 59.707 58.000 -0.012 0.000 1.307 203 F CB 0.014 39.000 39.000 -0.024 0.000 1.019 203 F HN 0.057 nan 8.300 nan 0.000 0.489 204 R N 0.690 121.159 120.500 -0.053 0.000 2.193 204 R HA -0.146 4.195 4.340 0.002 0.000 0.229 204 R C 1.980 178.183 176.300 -0.161 0.000 1.110 204 R CA 1.375 57.401 56.100 -0.125 0.000 0.988 204 R CB -0.147 30.164 30.300 0.019 0.000 0.871 204 R HN 0.310 nan 8.270 nan 0.000 0.458 205 K N -0.278 120.050 120.400 -0.119 0.000 2.116 205 K HA -0.021 4.301 4.320 0.002 0.000 0.203 205 K C 2.111 178.648 176.600 -0.105 0.000 1.052 205 K CA 1.324 57.563 56.287 -0.080 0.000 0.952 205 K CB 0.014 32.489 32.500 -0.041 0.000 0.729 205 K HN 0.192 nan 8.250 nan 0.000 0.446 206 M N 0.470 119.952 119.600 -0.198 0.000 2.099 206 M HA -0.165 4.316 4.480 0.002 0.000 0.262 206 M C 2.137 178.269 176.300 -0.280 0.000 1.067 206 M CA 1.213 56.390 55.300 -0.205 0.000 1.124 206 M CB -0.327 32.120 32.600 -0.254 0.000 1.353 206 M HN 0.058 nan 8.290 nan 0.000 0.410 207 L N 0.759 121.696 121.223 -0.477 0.000 1.971 207 L HA -0.196 4.145 4.340 0.002 0.000 0.215 207 L C 2.670 179.423 176.870 -0.195 0.000 1.072 207 L CA 2.410 57.012 54.840 -0.396 0.000 0.758 207 L CB -0.935 40.844 42.059 -0.467 0.000 0.889 207 L HN 0.271 nan 8.230 nan 0.000 0.433 208 A N -1.959 120.783 122.820 -0.130 0.000 1.933 208 A HA -0.300 4.022 4.320 0.002 0.000 0.218 208 A C 2.257 179.834 177.584 -0.011 0.000 1.175 208 A CA 1.833 53.837 52.037 -0.055 0.000 0.628 208 A CB -0.981 18.003 19.000 -0.026 0.000 0.814 208 A HN 0.725 nan 8.150 nan 0.000 0.444 209 H N -0.737 118.284 119.070 -0.081 0.000 2.357 209 H HA -0.129 4.428 4.556 0.002 0.000 0.301 209 H C 1.985 177.308 175.328 -0.008 0.000 1.082 209 H CA 2.058 58.088 56.048 -0.030 0.000 1.342 209 H CB -0.671 29.081 29.762 -0.018 0.000 1.389 209 H HN 0.412 nan 8.280 nan 0.000 0.511 210 C N 0.599 119.769 119.300 -0.217 0.000 2.429 210 C HA -0.108 4.354 4.460 0.002 0.000 0.277 210 C C 2.629 177.531 174.990 -0.147 0.000 1.262 210 C CA 1.288 60.126 59.018 -0.300 0.000 1.733 210 C CB -0.766 26.702 27.740 -0.453 0.000 2.010 210 C HN 0.754 nan 8.230 nan 0.000 0.483 211 E N 0.841 120.972 120.200 -0.116 0.000 2.130 211 E HA -0.235 4.116 4.350 0.002 0.000 0.196 211 E C 2.127 178.697 176.600 -0.050 0.000 0.998 211 E CA 1.518 57.879 56.400 -0.065 0.000 0.806 211 E CB -0.126 29.542 29.700 -0.053 0.000 0.738 211 E HN 0.643 nan 8.360 nan 0.000 0.459 212 A N 0.337 123.117 122.820 -0.067 0.000 1.930 212 A HA -0.066 4.256 4.320 0.002 0.000 0.215 212 A C 2.183 179.734 177.584 -0.055 0.000 1.176 212 A CA 1.312 53.320 52.037 -0.049 0.000 0.632 212 A CB -0.136 18.845 19.000 -0.032 0.000 0.819 212 A HN 0.307 nan 8.150 nan 0.000 0.445 213 V N -3.614 116.245 119.914 -0.093 0.000 3.621 213 V HA 0.183 4.305 4.120 0.002 0.000 0.285 213 V C 0.662 176.754 176.094 -0.003 0.000 1.346 213 V CA 0.381 62.641 62.300 -0.066 0.000 1.104 213 V CB -0.865 30.877 31.823 -0.136 0.000 0.913 213 V HN 0.187 nan 8.190 nan 0.000 0.432 214 T N 3.516 118.106 114.554 0.059 0.000 2.901 214 T HA 0.238 4.589 4.350 0.002 0.000 0.301 214 T C -1.367 173.347 174.700 0.023 0.000 1.012 214 T CA -0.093 62.062 62.100 0.093 0.000 1.135 214 T CB 1.367 70.296 68.868 0.101 0.000 0.936 214 T HN 0.263 nan 8.240 nan 0.000 0.539 215 P HA -0.124 nan 4.420 nan 0.000 0.216 215 P C 1.461 178.761 177.300 -0.001 0.000 1.157 215 P CA 1.098 64.193 63.100 -0.008 0.000 0.880 215 P CB -0.165 31.525 31.700 -0.016 0.000 0.791 216 I N -5.562 115.013 120.570 0.009 0.000 3.444 216 I HA 0.149 4.321 4.170 0.002 0.000 0.287 216 I C 0.032 176.152 176.117 0.005 0.000 1.302 216 I CA 0.232 61.536 61.300 0.007 0.000 1.368 216 I CB -0.440 37.566 38.000 0.011 0.000 1.048 216 I HN -0.204 nan 8.210 nan 0.000 0.487 217 R N 2.192 122.695 120.500 0.005 0.000 3.531 217 R HA -0.168 4.174 4.340 0.002 0.000 0.280 217 R C -0.575 175.724 176.300 -0.002 0.000 1.130 217 R CA 1.156 57.256 56.100 -0.001 0.000 0.757 217 R CB -2.030 28.267 30.300 -0.004 0.000 1.218 217 R HN 0.875 nan 8.270 nan 0.000 0.454 218 R N -3.044 117.456 120.500 0.001 0.000 2.690 218 R HA 0.466 4.807 4.340 0.002 0.000 0.269 218 R C -0.411 175.887 176.300 -0.003 0.000 1.037 218 R CA -0.600 55.499 56.100 -0.002 0.000 0.877 218 R CB 0.744 31.046 30.300 0.003 0.000 1.255 218 R HN 0.010 nan 8.270 nan 0.000 0.467 219 T N -1.148 113.400 114.554 -0.010 0.000 2.847 219 T HA 0.506 4.858 4.350 0.002 0.000 0.279 219 T C 0.848 175.553 174.700 0.010 0.000 0.984 219 T CA -0.463 61.630 62.100 -0.012 0.000 0.988 219 T CB 1.261 70.110 68.868 -0.031 0.000 1.040 219 T HN 0.666 nan 8.240 nan 0.000 0.528 220 V N -0.510 119.416 119.914 0.020 0.000 3.036 220 V HA 0.774 4.896 4.120 0.002 0.000 0.308 220 V C 0.496 176.612 176.094 0.036 0.000 1.070 220 V CA -0.568 61.752 62.300 0.033 0.000 1.056 220 V CB 0.667 32.517 31.823 0.045 0.000 1.084 220 V HN 1.291 nan 8.190 nan 0.000 0.471 221 T N -0.252 114.325 114.554 0.039 0.000 2.949 221 T HA 0.543 4.895 4.350 0.002 0.000 0.287 221 T C 1.098 175.827 174.700 0.048 0.000 1.034 221 T CA -0.122 62.002 62.100 0.042 0.000 1.018 221 T CB 1.436 70.326 68.868 0.038 0.000 1.135 221 T HN 1.047 nan 8.240 nan 0.000 0.532 222 I N -1.636 118.965 120.570 0.052 0.000 2.756 222 I HA 0.017 4.189 4.170 0.002 0.000 0.262 222 I C 1.709 177.859 176.117 0.056 0.000 1.225 222 I CA 1.022 62.357 61.300 0.059 0.000 1.472 222 I CB -0.618 37.427 38.000 0.075 0.000 1.094 222 I HN 0.500 nan 8.210 nan 0.000 0.454 223 E N 1.862 122.092 120.200 0.051 0.000 2.072 223 E HA -0.147 4.205 4.350 0.002 0.000 0.190 223 E C 1.802 178.432 176.600 0.050 0.000 0.982 223 E CA 1.337 57.765 56.400 0.046 0.000 0.803 223 E CB -0.229 29.496 29.700 0.041 0.000 0.755 223 E HN 0.514 nan 8.360 nan 0.000 0.453 224 D N 0.092 120.521 120.400 0.048 0.000 2.097 224 D HA -0.125 4.516 4.640 0.002 0.000 0.195 224 D C 1.997 178.333 176.300 0.060 0.000 0.989 224 D CA 1.035 55.064 54.000 0.049 0.000 0.827 224 D CB -0.202 40.623 40.800 0.043 0.000 0.966 224 D HN 0.047 nan 8.370 nan 0.000 0.456 225 V N 1.128 121.079 119.914 0.062 0.000 2.379 225 V HA -0.108 4.014 4.120 0.002 0.000 0.245 225 V C 2.591 178.732 176.094 0.078 0.000 1.044 225 V CA 1.906 64.247 62.300 0.069 0.000 1.036 225 V CB -0.928 30.934 31.823 0.064 0.000 0.664 225 V HN 0.223 nan 8.190 nan 0.000 0.453 226 G N 0.253 109.095 108.800 0.071 0.000 2.440 226 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 226 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 226 G C 1.456 176.416 174.900 0.101 0.000 1.154 226 G CA 0.938 46.081 45.100 0.073 0.000 0.767 226 G HN 0.497 nan 8.290 nan 0.000 0.552 227 N N 0.706 119.469 118.700 0.105 0.000 2.142 227 N HA -0.058 4.683 4.740 0.002 0.000 0.186 227 N C 2.518 178.145 175.510 0.194 0.000 1.023 227 N CA 1.177 54.317 53.050 0.149 0.000 0.852 227 N CB -0.320 38.236 38.487 0.115 0.000 0.998 227 N HN 0.193 nan 8.380 nan 0.000 0.424 228 S N 0.594 116.382 115.700 0.147 0.000 2.383 228 S HA -0.003 4.469 4.470 0.002 0.000 0.227 228 S C 2.011 176.752 174.600 0.235 0.000 1.026 228 S CA 0.981 59.288 58.200 0.178 0.000 0.981 228 S CB -0.122 63.149 63.200 0.118 0.000 0.818 228 S HN 0.485 nan 8.310 nan 0.000 0.472 229 A N 1.379 124.302 122.820 0.171 0.000 1.930 229 A HA 0.208 4.529 4.320 0.002 0.000 0.217 229 A C 2.320 180.004 177.584 0.166 0.000 1.175 229 A CA 1.508 53.630 52.037 0.143 0.000 0.627 229 A CB -0.956 18.107 19.000 0.105 0.000 0.815 229 A HN 0.495 nan 8.150 nan 0.000 0.443 230 A N -0.829 122.121 122.820 0.216 0.000 1.902 230 A HA -0.049 4.272 4.320 0.002 0.000 0.217 230 A C 2.037 179.880 177.584 0.432 0.000 1.181 230 A CA 1.634 53.837 52.037 0.277 0.000 0.623 230 A CB -0.739 18.421 19.000 0.267 0.000 0.818 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 F N 0.575 120.683 119.950 0.262 0.000 2.102 231 F HA -0.103 4.426 4.527 0.003 0.000 0.298 231 F C 1.714 177.530 175.800 0.027 0.000 1.105 231 F CA 1.746 59.775 58.000 0.048 0.000 1.239 231 F CB -0.346 38.617 39.000 -0.063 0.000 0.991 231 F HN 0.112 nan 8.300 nan 0.000 0.474 232 L N -0.620 120.525 121.223 -0.130 0.000 2.465 232 L HA -0.177 4.165 4.340 0.002 0.000 0.224 232 L C 1.702 178.469 176.870 -0.172 0.000 1.145 232 L CA 0.414 55.104 54.840 -0.249 0.000 0.834 232 L CB -0.579 41.468 42.059 -0.019 0.000 0.944 232 L HN 0.307 nan 8.230 nan 0.000 0.451 233 C N -1.182 118.075 119.300 -0.071 0.000 3.038 233 C HA 0.168 4.629 4.460 0.002 0.000 0.279 233 C C 1.588 176.558 174.990 -0.033 0.000 1.276 233 C CA -0.445 58.551 59.018 -0.037 0.000 1.697 233 C CB -0.865 26.890 27.740 0.025 0.000 2.032 233 C HN 0.517 nan 8.230 nan 0.000 0.636 234 S N 0.091 115.756 115.700 -0.058 0.000 2.722 234 S HA 0.349 4.820 4.470 0.002 0.000 0.292 234 S C 0.228 174.760 174.600 -0.113 0.000 1.135 234 S CA -0.203 57.994 58.200 -0.005 0.000 1.003 234 S CB 0.857 64.166 63.200 0.183 0.000 1.067 234 S HN 0.207 nan 8.310 nan 0.000 0.546 235 D N 0.499 120.864 120.400 -0.058 0.000 2.371 235 D HA 0.078 4.720 4.640 0.002 0.000 0.221 235 D C 1.604 177.836 176.300 -0.113 0.000 0.986 235 D CA 0.443 54.393 54.000 -0.082 0.000 0.899 235 D CB -0.348 40.428 40.800 -0.039 0.000 0.902 235 D HN 0.475 nan 8.370 nan 0.000 0.530 236 L N 0.540 121.669 121.223 -0.157 0.000 2.141 236 L HA -0.107 4.235 4.340 0.002 0.000 0.209 236 L C 1.808 178.545 176.870 -0.222 0.000 1.094 236 L CA 1.064 55.816 54.840 -0.147 0.000 0.763 236 L CB -0.366 41.611 42.059 -0.137 0.000 0.908 236 L HN 0.013 nan 8.230 nan 0.000 0.437 237 S N -0.652 114.742 115.700 -0.510 0.000 2.618 237 S HA 0.303 4.775 4.470 0.002 0.000 0.242 237 S C 1.593 176.039 174.600 -0.256 0.000 0.972 237 S CA 0.104 57.977 58.200 -0.546 0.000 1.004 237 S CB 0.412 63.016 63.200 -0.994 0.000 0.778 237 S HN 0.239 nan 8.310 nan 0.000 0.459 238 A N 1.526 124.248 122.820 -0.163 0.000 2.076 238 A HA 0.170 4.492 4.320 0.002 0.000 0.220 238 A C 2.062 179.598 177.584 -0.079 0.000 1.160 238 A CA 1.287 53.259 52.037 -0.108 0.000 0.653 238 A CB -1.130 17.823 19.000 -0.079 0.000 0.801 238 A HN 0.714 nan 8.150 nan 0.000 0.455 239 G N -1.081 107.683 108.800 -0.059 0.000 2.985 239 G HA2 0.350 4.311 3.960 0.002 0.000 0.209 239 G HA3 0.350 4.311 3.960 0.002 0.000 0.209 239 G C 0.387 175.269 174.900 -0.030 0.000 1.165 239 G CA -0.038 45.042 45.100 -0.034 0.000 0.776 239 G HN 0.427 nan 8.290 nan 0.000 0.541 240 I N 0.928 121.470 120.570 -0.048 0.000 2.362 240 I HA 0.472 4.644 4.170 0.002 0.000 0.289 240 I C -0.504 175.584 176.117 -0.049 0.000 0.994 240 I CA -0.378 60.902 61.300 -0.034 0.000 1.158 240 I CB 2.002 39.991 38.000 -0.019 0.000 1.315 240 I HN -0.074 nan 8.210 nan 0.000 0.451 241 S N 3.347 119.027 115.700 -0.033 0.000 2.537 241 S HA 0.645 5.116 4.470 0.002 0.000 0.270 241 S C 0.337 174.924 174.600 -0.022 0.000 1.142 241 S CA 0.237 58.416 58.200 -0.035 0.000 0.870 241 S CB 1.721 64.893 63.200 -0.047 0.000 1.112 241 S HN 1.066 nan 8.310 nan 0.000 0.466 242 G N 2.050 110.841 108.800 -0.014 0.000 2.153 242 G HA2 -0.211 3.750 3.960 0.002 0.000 0.252 242 G HA3 -0.211 3.750 3.960 0.002 0.000 0.252 242 G C -0.230 174.674 174.900 0.006 0.000 0.994 242 G CA 0.856 45.953 45.100 -0.004 0.000 0.698 242 G HN 0.748 nan 8.290 nan 0.000 0.521 243 E N -0.521 119.684 120.200 0.009 0.000 2.204 243 E HA 0.613 4.964 4.350 0.002 0.000 0.276 243 E C -0.028 176.575 176.600 0.004 0.000 0.974 243 E CA -0.683 55.725 56.400 0.012 0.000 0.815 243 E CB 1.663 31.375 29.700 0.020 0.000 1.119 243 E HN 0.240 nan 8.360 nan 0.000 0.393 244 V N 5.100 125.005 119.914 -0.015 0.000 2.294 244 V HA 0.253 4.374 4.120 0.002 0.000 0.272 244 V C -0.535 175.483 176.094 -0.128 0.000 1.027 244 V CA -0.784 61.469 62.300 -0.078 0.000 0.823 244 V CB 1.163 32.919 31.823 -0.111 0.000 1.030 244 V HN 0.519 nan 8.190 nan 0.000 0.457 245 V N 5.070 124.934 119.914 -0.084 0.000 2.432 245 V HA 0.282 4.404 4.120 0.002 0.000 0.275 245 V C -0.017 176.027 176.094 -0.083 0.000 1.043 245 V CA -0.613 61.671 62.300 -0.028 0.000 0.925 245 V CB 0.821 32.673 31.823 0.049 0.000 0.985 245 V HN 0.840 nan 8.190 nan 0.000 0.466 246 H N 3.031 122.126 119.070 0.041 0.000 2.723 246 H HA 0.388 4.946 4.556 0.003 0.000 0.294 246 H C -0.073 175.283 175.328 0.047 0.000 1.079 246 H CA -0.254 55.819 56.048 0.043 0.000 1.411 246 H CB 1.038 30.821 29.762 0.036 0.000 1.439 246 H HN 0.392 nan 8.280 nan 0.000 0.474 247 V N 4.198 124.196 119.914 0.139 0.000 2.294 247 V HA 0.084 4.206 4.120 0.002 0.000 0.258 247 V C -0.026 176.136 176.094 0.112 0.000 1.080 247 V CA -0.396 61.967 62.300 0.105 0.000 1.128 247 V CB 0.048 31.919 31.823 0.079 0.000 1.323 247 V HN 0.888 nan 8.190 nan 0.000 0.498 248 D N 0.737 121.216 120.400 0.132 0.000 2.620 248 D HA 0.195 4.836 4.640 0.002 0.000 0.260 248 D C 1.317 177.686 176.300 0.115 0.000 1.367 248 D CA 0.243 54.319 54.000 0.128 0.000 0.805 248 D CB 0.626 41.531 40.800 0.175 0.000 1.096 248 D HN 0.499 nan 8.370 nan 0.000 0.488 249 G N 0.244 109.096 108.800 0.086 0.000 2.166 249 G HA2 -0.118 3.843 3.960 0.002 0.000 0.260 249 G HA3 -0.118 3.843 3.960 0.002 0.000 0.260 249 G C 1.217 176.153 174.900 0.060 0.000 0.986 249 G CA 0.661 45.799 45.100 0.064 0.000 0.683 249 G HN 1.484 nan 8.290 nan 0.000 0.527 250 G N -1.678 107.161 108.800 0.065 0.000 2.176 250 G HA2 -0.156 3.805 3.960 0.002 0.000 0.232 250 G HA3 -0.156 3.805 3.960 0.002 0.000 0.232 250 G C 1.008 175.916 174.900 0.014 0.000 0.986 250 G CA 1.027 46.139 45.100 0.020 0.000 0.643 250 G HN 1.519 nan 8.290 nan 0.000 0.522 251 F N 2.990 122.910 119.950 -0.050 0.000 2.087 251 F HA -0.161 4.368 4.527 0.002 0.000 0.299 251 F C 2.709 178.460 175.800 -0.080 0.000 1.100 251 F CA 3.043 61.005 58.000 -0.062 0.000 1.226 251 F CB -0.273 38.699 39.000 -0.046 0.000 0.983 251 F HN 0.494 nan 8.300 nan 0.000 0.479 252 S N 0.383 116.053 115.700 -0.050 0.000 2.507 252 S HA -0.132 4.340 4.470 0.002 0.000 0.235 252 S C 1.466 175.902 174.600 -0.274 0.000 0.988 252 S CA 0.922 58.999 58.200 -0.205 0.000 0.944 252 S CB -1.233 61.870 63.200 -0.161 0.000 0.762 252 S HN 0.541 nan 8.310 nan 0.000 0.526 253 I N -0.749 119.679 120.570 -0.237 0.000 3.875 253 I HA 0.630 4.802 4.170 0.002 0.000 0.329 253 I C 0.568 176.575 176.117 -0.183 0.000 1.295 253 I CA -1.005 60.180 61.300 -0.192 0.000 1.129 253 I CB -0.329 37.583 38.000 -0.147 0.000 1.008 253 I HN 0.302 nan 8.210 nan 0.000 0.413 254 A N 1.002 123.673 122.820 -0.248 0.000 2.350 254 A HA 0.978 5.300 4.320 0.002 0.000 0.318 254 A C -0.458 176.978 177.584 -0.246 0.000 1.132 254 A CA -0.122 51.784 52.037 -0.218 0.000 0.811 254 A CB 1.203 20.077 19.000 -0.210 0.000 1.313 254 A HN 0.544 nan 8.150 nan 0.000 0.454 255 A N 0.165 122.885 122.820 -0.167 0.000 2.547 255 A HA 0.646 4.968 4.320 0.002 0.000 0.297 255 A C -0.046 177.487 177.584 -0.085 0.000 1.056 255 A CA -0.051 51.904 52.037 -0.137 0.000 0.688 255 A CB 0.389 19.325 19.000 -0.106 0.000 1.282 255 A HN 1.695 nan 8.150 nan 0.000 0.400 256 M N 0.775 120.341 119.600 -0.057 0.000 2.751 256 M HA -0.246 4.236 4.480 0.002 0.000 0.199 256 M C 0.677 176.964 176.300 -0.021 0.000 0.550 256 M CA 1.146 56.431 55.300 -0.024 0.000 0.640 256 M CB -1.734 30.852 32.600 -0.022 0.000 2.351 256 M HN 0.928 nan 8.290 nan 0.000 0.613 257 N N 0.367 119.046 118.700 -0.034 0.000 2.331 257 N HA -0.126 4.615 4.740 0.002 0.000 0.180 257 N C 1.076 176.585 175.510 -0.001 0.000 1.019 257 N CA 1.299 54.332 53.050 -0.029 0.000 0.881 257 N CB -0.001 38.456 38.487 -0.050 0.000 0.972 257 N HN 0.559 nan 8.380 nan 0.000 0.435 258 E N 1.059 121.277 120.200 0.030 0.000 2.164 258 E HA -0.215 4.136 4.350 0.002 0.000 0.206 258 E C 0.468 177.092 176.600 0.040 0.000 1.032 258 E CA 0.896 57.337 56.400 0.068 0.000 0.832 258 E CB -0.281 29.490 29.700 0.117 0.000 0.742 258 E HN 0.369 nan 8.360 nan 0.000 0.460 259 L N 0.000 121.237 121.223 0.023 0.000 2.949 259 L HA 0.000 4.341 4.340 0.002 0.000 0.249 259 L CA 0.000 54.848 54.840 0.014 0.000 0.813 259 L CB 0.000 42.063 42.059 0.007 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502