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 1zk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITGRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 N N 0.520 119.218 118.700 -0.003 0.000 2.863 2 N HA -0.211 4.581 4.740 0.087 0.000 0.245 2 N C 0.862 176.355 175.510 -0.029 0.000 1.001 2 N CA 1.304 54.344 53.050 -0.017 0.000 0.901 2 N CB -1.026 37.454 38.487 -0.011 0.000 1.124 2 N HN 0.749 nan 8.380 nan 0.000 0.582 3 R N 0.164 120.648 120.500 -0.027 0.000 2.235 3 R HA 0.098 4.490 4.340 0.087 0.000 0.213 3 R C 0.529 176.776 176.300 -0.089 0.000 1.059 3 R CA 0.805 56.882 56.100 -0.039 0.000 0.997 3 R CB 0.068 30.360 30.300 -0.012 0.000 0.884 3 R HN 0.359 nan 8.270 nan 0.000 0.462 4 L N 0.921 122.074 121.223 -0.116 0.000 3.154 4 L HA 0.198 4.590 4.340 0.087 0.000 0.266 4 L C -0.484 176.310 176.870 -0.127 0.000 1.300 4 L CA -0.628 54.108 54.840 -0.174 0.000 1.028 4 L CB 0.412 42.293 42.059 -0.297 0.000 1.412 4 L HN -0.053 nan 8.230 nan 0.000 0.564 5 D N 1.105 121.454 120.400 -0.086 0.000 2.531 5 D HA 0.179 4.871 4.640 0.087 0.000 0.239 5 D C 1.469 177.729 176.300 -0.067 0.000 1.144 5 D CA 1.779 55.741 54.000 -0.064 0.000 0.869 5 D CB 0.897 41.670 40.800 -0.044 0.000 1.160 5 D HN 0.438 nan 8.370 nan 0.000 0.484 6 G N 3.266 112.029 108.800 -0.062 0.000 2.189 6 G HA2 -0.293 3.719 3.960 0.087 0.000 0.267 6 G HA3 -0.293 3.719 3.960 0.087 0.000 0.267 6 G C 0.386 175.247 174.900 -0.065 0.000 0.975 6 G CA 0.470 45.538 45.100 -0.053 0.000 0.644 6 G HN 0.546 nan 8.290 nan 0.000 0.537 7 K N 0.061 120.403 120.400 -0.095 0.000 2.258 7 K HA 0.532 4.904 4.320 0.087 0.000 0.264 7 K C 0.156 176.693 176.600 -0.104 0.000 1.007 7 K CA -0.238 55.986 56.287 -0.105 0.000 0.941 7 K CB 1.824 34.225 32.500 -0.165 0.000 0.966 7 K HN 0.197 nan 8.250 nan 0.000 0.480 8 V N 1.594 121.465 119.914 -0.071 0.000 2.443 8 V HA 0.446 4.618 4.120 0.087 0.000 0.293 8 V C -0.470 175.605 176.094 -0.031 0.000 1.021 8 V CA -0.974 61.288 62.300 -0.064 0.000 0.848 8 V CB 1.501 33.326 31.823 0.004 0.000 0.998 8 V HN 0.840 nan 8.190 nan 0.000 0.424 9 A N 6.064 128.873 122.820 -0.018 0.000 2.350 9 A HA 0.918 5.290 4.320 0.087 0.000 0.324 9 A C -0.785 176.805 177.584 0.010 0.000 1.118 9 A CA -0.588 51.484 52.037 0.058 0.000 0.783 9 A CB 1.040 20.196 19.000 0.260 0.000 1.236 9 A HN 0.759 nan 8.150 nan 0.000 0.457 10 I N 2.266 122.816 120.570 -0.034 0.000 2.359 10 I HA 0.379 4.601 4.170 0.087 0.000 0.294 10 I C -0.763 175.347 176.117 -0.011 0.000 0.987 10 I CA -0.204 61.047 61.300 -0.082 0.000 1.225 10 I CB 1.424 39.285 38.000 -0.232 0.000 1.366 10 I HN 0.472 nan 8.210 nan 0.000 0.466 11 I N 5.466 126.020 120.570 -0.027 0.000 2.439 11 I HA 0.196 4.418 4.170 0.087 0.000 0.283 11 I C 0.330 176.444 176.117 -0.006 0.000 1.023 11 I CA -0.534 60.746 61.300 -0.032 0.000 1.100 11 I CB 1.867 39.798 38.000 -0.115 0.000 1.238 11 I HN 0.563 nan 8.210 nan 0.000 0.445 12 T N 1.574 116.148 114.554 0.034 0.000 2.913 12 T HA 0.417 4.819 4.350 0.087 0.000 0.297 12 T C 1.135 175.857 174.700 0.037 0.000 1.029 12 T CA 0.163 62.287 62.100 0.040 0.000 1.104 12 T CB 1.440 70.365 68.868 0.095 0.000 0.964 12 T HN 1.041 nan 8.240 nan 0.000 0.532 13 G N 1.414 110.237 108.800 0.039 0.000 2.305 13 G HA2 -0.143 3.869 3.960 0.087 0.000 0.287 13 G HA3 -0.143 3.869 3.960 0.087 0.000 0.287 13 G C 0.787 175.705 174.900 0.029 0.000 1.036 13 G CA 0.086 45.209 45.100 0.038 0.000 0.887 13 G HN 1.476 nan 8.290 nan 0.000 0.505 14 G N -0.858 107.965 108.800 0.039 0.000 2.985 14 G HA2 0.298 4.310 3.960 0.087 0.000 0.209 14 G HA3 0.298 4.310 3.960 0.087 0.000 0.209 14 G C 1.430 176.347 174.900 0.029 0.000 1.165 14 G CA 1.517 46.626 45.100 0.014 0.000 0.776 14 G HN 1.218 nan 8.290 nan 0.000 0.541 15 T N -1.772 112.813 114.554 0.051 0.000 3.081 15 T HA 0.464 4.866 4.350 0.087 0.000 0.250 15 T C 0.536 175.235 174.700 -0.001 0.000 1.100 15 T CA -0.021 62.094 62.100 0.025 0.000 1.038 15 T CB 0.110 68.988 68.868 0.017 0.000 0.962 15 T HN 0.057 nan 8.240 nan 0.000 0.516 16 L N -0.140 121.086 121.223 0.005 0.000 2.424 16 L HA 0.638 5.030 4.340 0.087 0.000 0.258 16 L C 1.135 178.003 176.870 -0.003 0.000 0.995 16 L CA -0.616 54.225 54.840 0.002 0.000 0.821 16 L CB 1.765 43.833 42.059 0.015 0.000 1.383 16 L HN 0.338 nan 8.230 nan 0.000 0.410 17 G N 1.292 110.089 108.800 -0.004 0.000 2.611 17 G HA2 -0.339 3.673 3.960 0.087 0.000 0.301 17 G HA3 -0.339 3.673 3.960 0.087 0.000 0.301 17 G C 0.833 175.724 174.900 -0.014 0.000 1.233 17 G CA 0.653 45.752 45.100 -0.001 0.000 0.993 17 G HN 0.624 nan 8.290 nan 0.000 0.553 18 I N 1.654 122.220 120.570 -0.008 0.000 2.127 18 I HA -0.132 4.090 4.170 0.087 0.000 0.241 18 I C 3.152 179.234 176.117 -0.058 0.000 1.075 18 I CA 2.179 63.465 61.300 -0.023 0.000 1.334 18 I CB -0.783 37.216 38.000 -0.003 0.000 1.040 18 I HN 0.656 nan 8.210 nan 0.000 0.405 19 G N 0.763 109.534 108.800 -0.048 0.000 2.440 19 G HA2 -0.277 3.735 3.960 0.087 0.000 0.218 19 G HA3 -0.277 3.735 3.960 0.087 0.000 0.218 19 G C 1.639 176.480 174.900 -0.098 0.000 1.154 19 G CA 0.736 45.790 45.100 -0.077 0.000 0.767 19 G HN 0.273 nan 8.290 nan 0.000 0.552 20 L N 1.310 122.496 121.223 -0.061 0.000 2.083 20 L HA 0.163 4.555 4.340 0.087 0.000 0.209 20 L C 3.015 179.834 176.870 -0.084 0.000 1.083 20 L CA 2.109 56.914 54.840 -0.059 0.000 0.752 20 L CB -0.667 41.371 42.059 -0.034 0.000 0.899 20 L HN 0.230 nan 8.230 nan 0.000 0.433 21 A N -0.364 122.402 122.820 -0.091 0.000 1.898 21 A HA -0.142 4.230 4.320 0.087 0.000 0.216 21 A C 2.246 179.729 177.584 -0.169 0.000 1.181 21 A CA 1.868 53.837 52.037 -0.113 0.000 0.620 21 A CB -0.809 18.130 19.000 -0.101 0.000 0.819 21 A HN 0.500 nan 8.150 nan 0.000 0.442 22 I N -0.069 120.367 120.570 -0.223 0.000 2.163 22 I HA -0.312 3.910 4.170 0.087 0.000 0.243 22 I C 2.980 178.804 176.117 -0.488 0.000 1.085 22 I CA 1.156 62.214 61.300 -0.405 0.000 1.347 22 I CB -0.397 37.299 38.000 -0.507 0.000 1.044 22 I HN 0.353 nan 8.210 nan 0.000 0.408 23 A N 0.355 122.980 122.820 -0.326 0.000 1.908 23 A HA -0.218 4.154 4.320 0.087 0.000 0.218 23 A C 2.398 179.943 177.584 -0.064 0.000 1.181 23 A CA 2.555 54.478 52.037 -0.190 0.000 0.627 23 A CB -1.136 17.802 19.000 -0.103 0.000 0.818 23 A HN 0.403 nan 8.150 nan 0.000 0.445 24 T N 0.031 114.545 114.554 -0.066 0.000 2.708 24 T HA -0.106 4.296 4.350 0.087 0.000 0.266 24 T C 1.949 176.652 174.700 0.005 0.000 1.037 24 T CA 1.539 63.623 62.100 -0.027 0.000 1.146 24 T CB -0.138 68.704 68.868 -0.044 0.000 0.865 24 T HN 0.330 nan 8.240 nan 0.000 0.435 25 K N 0.695 121.090 120.400 -0.007 0.000 2.155 25 K HA 0.124 4.496 4.320 0.087 0.000 0.203 25 K C 1.995 178.720 176.600 0.208 0.000 1.052 25 K CA 0.910 57.226 56.287 0.049 0.000 0.948 25 K CB -0.677 31.791 32.500 -0.053 0.000 0.728 25 K HN 0.459 nan 8.250 nan 0.000 0.448 26 F N 0.706 120.622 119.950 -0.057 0.000 2.102 26 F HA -0.227 4.351 4.527 0.085 0.000 0.298 26 F C 2.410 178.175 175.800 -0.059 0.000 1.105 26 F CA 0.435 58.403 58.000 -0.053 0.000 1.239 26 F CB -0.199 38.765 39.000 -0.061 0.000 0.991 26 F HN -0.247 nan 8.300 nan 0.000 0.474 27 V N 0.118 120.113 119.914 0.134 0.000 2.343 27 V HA -0.323 3.849 4.120 0.087 0.000 0.247 27 V C 2.193 178.301 176.094 0.023 0.000 1.051 27 V CA 2.140 64.462 62.300 0.036 0.000 1.036 27 V CB -0.609 31.223 31.823 0.015 0.000 0.654 27 V HN 0.362 nan 8.190 nan 0.000 0.451 28 E N -0.030 120.195 120.200 0.041 0.000 2.097 28 E HA -0.252 4.150 4.350 0.087 0.000 0.196 28 E C 1.812 178.428 176.600 0.026 0.000 1.000 28 E CA 1.345 57.766 56.400 0.035 0.000 0.804 28 E CB 0.013 29.743 29.700 0.050 0.000 0.740 28 E HN 0.559 nan 8.360 nan 0.000 0.454 29 E N -1.140 119.074 120.200 0.024 0.000 2.476 29 E HA 0.039 4.441 4.350 0.087 0.000 0.191 29 E C 0.951 177.525 176.600 -0.045 0.000 1.064 29 E CA 0.681 57.077 56.400 -0.007 0.000 0.866 29 E CB 0.911 30.599 29.700 -0.019 0.000 0.952 29 E HN 0.484 nan 8.360 nan 0.000 0.492 30 G N 0.789 109.564 108.800 -0.042 0.000 2.179 30 G HA2 -0.248 3.764 3.960 0.087 0.000 0.220 30 G HA3 -0.248 3.764 3.960 0.087 0.000 0.220 30 G C 0.520 175.366 174.900 -0.090 0.000 0.990 30 G CA 0.013 45.078 45.100 -0.058 0.000 0.646 30 G HN 0.492 nan 8.290 nan 0.000 0.517 31 A N 0.355 123.111 122.820 -0.108 0.000 2.351 31 A HA 0.645 5.018 4.320 0.087 0.000 0.257 31 A C 0.507 177.985 177.584 -0.176 0.000 1.087 31 A CA 0.058 52.012 52.037 -0.139 0.000 0.798 31 A CB 0.514 19.427 19.000 -0.144 0.000 1.033 31 A HN 0.182 nan 8.150 nan 0.000 0.488 32 K N 0.760 120.983 120.400 -0.295 0.000 2.143 32 K HA 0.564 4.936 4.320 0.087 0.000 0.272 32 K C -0.936 175.342 176.600 -0.536 0.000 1.001 32 K CA -0.345 55.561 56.287 -0.635 0.000 0.915 32 K CB 1.506 33.369 32.500 -1.063 0.000 1.047 32 K HN 0.344 nan 8.250 nan 0.000 0.458 33 V N 3.123 122.724 119.914 -0.522 0.000 2.638 33 V HA 0.349 4.521 4.120 0.087 0.000 0.306 33 V C -0.805 175.322 176.094 0.054 0.000 1.052 33 V CA -0.940 61.278 62.300 -0.137 0.000 0.885 33 V CB 1.869 33.677 31.823 -0.025 0.000 0.999 33 V HN 0.710 nan 8.190 nan 0.000 0.424 34 M N 6.846 126.520 119.600 0.122 0.000 2.101 34 M HA 0.623 5.155 4.480 0.087 0.000 0.340 34 M C -0.657 175.676 176.300 0.055 0.000 1.057 34 M CA -0.339 55.048 55.300 0.146 0.000 0.984 34 M CB 0.929 33.572 32.600 0.072 0.000 1.560 34 M HN 0.649 nan 8.290 nan 0.000 0.435 35 I N 2.041 122.673 120.570 0.103 0.000 2.428 35 I HA 0.778 5.000 4.170 0.087 0.000 0.296 35 I C -0.129 176.062 176.117 0.123 0.000 0.985 35 I CA -0.545 60.817 61.300 0.104 0.000 1.260 35 I CB 1.587 39.671 38.000 0.140 0.000 1.389 35 I HN 0.731 nan 8.210 nan 0.000 0.484 36 T N 1.746 116.352 114.554 0.086 0.000 2.932 36 T HA 0.924 5.326 4.350 0.087 0.000 0.289 36 T C -0.137 174.679 174.700 0.193 0.000 1.039 36 T CA -0.487 61.652 62.100 0.066 0.000 1.024 36 T CB 1.764 70.644 68.868 0.019 0.000 1.090 36 T HN 1.229 nan 8.240 nan 0.000 0.496 37 G N 0.237 109.189 108.800 0.254 0.000 2.523 37 G HA2 0.416 4.428 3.960 0.087 0.000 0.291 37 G HA3 0.416 4.428 3.960 0.087 0.000 0.291 37 G C -0.117 174.855 174.900 0.121 0.000 1.450 37 G CA -0.958 44.266 45.100 0.207 0.000 0.790 37 G HN 0.649 nan 8.290 nan 0.000 0.496 38 R N -0.856 119.583 120.500 -0.103 0.000 2.193 38 R HA 0.088 4.480 4.340 0.087 0.000 0.213 38 R C -0.037 176.080 176.300 -0.305 0.000 1.055 38 R CA 0.657 56.567 56.100 -0.317 0.000 0.995 38 R CB 0.030 29.954 30.300 -0.627 0.000 0.893 38 R HN 0.449 nan 8.270 nan 0.000 0.459 39 H N -0.689 118.449 119.070 0.113 0.000 2.646 39 H HA 0.120 4.728 4.556 0.087 0.000 0.328 39 H C 0.811 176.121 175.328 -0.029 0.000 0.998 39 H CA -0.572 55.498 56.048 0.038 0.000 1.225 39 H CB 2.010 31.762 29.762 -0.017 0.000 1.457 39 H HN 0.038 nan 8.280 nan 0.000 0.505 40 S N 2.037 117.815 115.700 0.129 0.000 2.382 40 S HA -0.195 4.327 4.470 0.087 0.000 0.228 40 S C 1.341 175.831 174.600 -0.183 0.000 1.027 40 S CA 1.287 59.487 58.200 0.001 0.000 0.991 40 S CB -0.012 63.262 63.200 0.122 0.000 0.823 40 S HN 0.711 nan 8.310 nan 0.000 0.469 41 D N 2.017 122.368 120.400 -0.082 0.000 2.106 41 D HA -0.137 4.555 4.640 0.087 0.000 0.191 41 D C 2.053 178.258 176.300 -0.159 0.000 0.997 41 D CA 1.502 55.442 54.000 -0.100 0.000 0.834 41 D CB -0.756 40.003 40.800 -0.068 0.000 0.956 41 D HN 0.446 nan 8.370 nan 0.000 0.448 42 V N 1.364 121.186 119.914 -0.154 0.000 2.379 42 V HA -0.078 4.094 4.120 0.087 0.000 0.245 42 V C 2.830 178.735 176.094 -0.314 0.000 1.044 42 V CA 1.984 64.186 62.300 -0.163 0.000 1.036 42 V CB -0.915 30.871 31.823 -0.062 0.000 0.664 42 V HN 0.407 nan 8.190 nan 0.000 0.453 43 G N -0.506 107.900 108.800 -0.657 0.000 2.402 43 G HA2 -0.163 3.849 3.960 0.087 0.000 0.216 43 G HA3 -0.163 3.849 3.960 0.087 0.000 0.216 43 G C 1.474 175.845 174.900 -0.882 0.000 1.162 43 G CA 0.452 44.821 45.100 -1.218 0.000 0.777 43 G HN 0.468 nan 8.290 nan 0.000 0.539 44 E N 0.922 120.712 120.200 -0.683 0.000 2.072 44 E HA -0.063 4.339 4.350 0.087 0.000 0.191 44 E C 2.449 178.965 176.600 -0.140 0.000 0.985 44 E CA 0.707 56.962 56.400 -0.242 0.000 0.801 44 E CB -0.220 29.409 29.700 -0.119 0.000 0.750 44 E HN 0.410 nan 8.360 nan 0.000 0.452 45 K N 0.759 121.066 120.400 -0.155 0.000 2.032 45 K HA -0.125 4.247 4.320 0.087 0.000 0.209 45 K C 2.206 178.760 176.600 -0.077 0.000 1.048 45 K CA 1.379 57.609 56.287 -0.095 0.000 0.927 45 K CB -0.187 32.258 32.500 -0.092 0.000 0.712 45 K HN 0.053 nan 8.250 nan 0.000 0.441 46 A N 1.433 124.190 122.820 -0.105 0.000 1.877 46 A HA -0.149 4.223 4.320 0.087 0.000 0.216 46 A C 2.380 179.951 177.584 -0.022 0.000 1.186 46 A CA 1.963 53.963 52.037 -0.062 0.000 0.620 46 A CB -0.816 18.143 19.000 -0.069 0.000 0.822 46 A HN 0.359 nan 8.150 nan 0.000 0.443 47 A N -0.264 122.554 122.820 -0.004 0.000 1.883 47 A HA -0.212 4.160 4.320 0.087 0.000 0.217 47 A C 2.150 179.756 177.584 0.036 0.000 1.186 47 A CA 2.163 54.231 52.037 0.052 0.000 0.624 47 A CB -0.508 18.561 19.000 0.115 0.000 0.822 47 A HN 0.551 nan 8.150 nan 0.000 0.444 48 K N 0.289 120.700 120.400 0.018 0.000 2.147 48 K HA -0.135 4.237 4.320 0.087 0.000 0.205 48 K C 2.170 178.775 176.600 0.008 0.000 1.049 48 K CA 1.584 57.881 56.287 0.016 0.000 0.936 48 K CB -0.178 32.325 32.500 0.005 0.000 0.722 48 K HN 0.621 nan 8.250 nan 0.000 0.446 49 S N -0.626 115.072 115.700 -0.002 0.000 2.447 49 S HA -0.068 4.454 4.470 0.087 0.000 0.233 49 S C 1.776 176.376 174.600 0.001 0.000 1.006 49 S CA 1.052 59.250 58.200 -0.004 0.000 0.957 49 S CB -0.012 63.180 63.200 -0.014 0.000 0.773 49 S HN 0.107 nan 8.310 nan 0.000 0.507 50 V N 0.645 120.563 119.914 0.007 0.000 2.575 50 V HA 0.464 4.636 4.120 0.087 0.000 0.242 50 V C 1.457 177.560 176.094 0.015 0.000 1.045 50 V CA 1.053 63.358 62.300 0.009 0.000 1.065 50 V CB -0.353 31.475 31.823 0.009 0.000 0.717 50 V HN 0.789 nan 8.190 nan 0.000 0.467 51 G N -0.544 108.270 108.800 0.023 0.000 2.428 51 G HA2 0.450 4.462 3.960 0.087 0.000 0.304 51 G HA3 0.450 4.462 3.960 0.087 0.000 0.304 51 G C -0.618 174.306 174.900 0.040 0.000 1.303 51 G CA 0.152 45.269 45.100 0.027 0.000 0.825 51 G HN 0.186 nan 8.290 nan 0.000 0.484 52 T N -1.092 113.488 114.554 0.045 0.000 2.847 52 T HA 0.544 4.946 4.350 0.087 0.000 0.279 52 T C -1.806 172.948 174.700 0.091 0.000 0.984 52 T CA -1.222 60.912 62.100 0.057 0.000 0.988 52 T CB 1.960 70.856 68.868 0.048 0.000 1.040 52 T HN 0.142 nan 8.240 nan 0.000 0.528 53 P HA -0.060 nan 4.420 nan 0.000 0.222 53 P C 1.211 178.648 177.300 0.227 0.000 1.147 53 P CA 0.820 64.007 63.100 0.144 0.000 0.790 53 P CB -0.080 31.673 31.700 0.088 0.000 0.780 54 D N -0.640 119.867 120.400 0.178 0.000 2.348 54 D HA -0.162 4.530 4.640 0.087 0.000 0.216 54 D C 1.485 177.908 176.300 0.204 0.000 0.970 54 D CA 1.137 55.271 54.000 0.222 0.000 0.889 54 D CB -0.400 40.473 40.800 0.121 0.000 0.912 54 D HN 0.267 nan 8.370 nan 0.000 0.524 55 Q N -0.472 119.397 119.800 0.114 0.000 2.462 55 Q HA 0.384 4.776 4.340 0.087 0.000 0.224 55 Q C 0.595 176.531 176.000 -0.108 0.000 0.911 55 Q CA 0.150 55.928 55.803 -0.041 0.000 0.925 55 Q CB 1.761 30.494 28.738 -0.010 0.000 1.063 55 Q HN 0.256 nan 8.270 nan 0.000 0.572 56 I N 0.481 121.114 120.570 0.104 0.000 2.722 56 I HA 0.237 4.459 4.170 0.087 0.000 0.292 56 I C -1.914 174.367 176.117 0.273 0.000 1.267 56 I CA -0.475 60.913 61.300 0.147 0.000 1.036 56 I CB 2.020 40.060 38.000 0.066 0.000 1.281 56 I HN 0.016 nan 8.210 nan 0.000 0.423 57 Q N 4.865 124.867 119.800 0.338 0.000 2.528 57 Q HA 0.486 4.878 4.340 0.087 0.000 0.289 57 Q C -1.788 174.372 176.000 0.268 0.000 1.091 57 Q CA -0.738 55.222 55.803 0.262 0.000 0.797 57 Q CB 3.339 32.190 28.738 0.189 0.000 1.466 57 Q HN 0.563 nan 8.270 nan 0.000 0.436 58 F N 1.071 121.077 119.950 0.093 0.000 2.480 58 F HA 0.666 5.245 4.527 0.086 0.000 0.329 58 F C -1.719 174.156 175.800 0.125 0.000 1.091 58 F CA -1.038 57.012 58.000 0.084 0.000 0.972 58 F CB 0.951 39.973 39.000 0.038 0.000 1.150 58 F HN 0.460 nan 8.300 nan 0.000 0.467 59 F N 5.983 125.351 119.950 -0.970 0.000 2.539 59 F HA 0.333 4.912 4.527 0.087 0.000 0.328 59 F C -0.584 174.488 175.800 -1.212 0.000 1.148 59 F CA -0.571 56.886 58.000 -0.905 0.000 0.940 59 F CB 1.251 39.972 39.000 -0.465 0.000 1.194 59 F HN 0.608 nan 8.300 nan 0.000 0.438 60 Q N 5.516 124.453 119.800 -1.438 0.000 2.286 60 Q HA 0.247 4.639 4.340 0.087 0.000 0.267 60 Q C -1.573 174.180 176.000 -0.412 0.000 1.028 60 Q CA 0.262 55.629 55.803 -0.727 0.000 0.901 60 Q CB 0.371 28.917 28.738 -0.320 0.000 1.183 60 Q HN 0.835 nan 8.270 nan 0.000 0.392 61 H N 2.034 120.948 119.070 -0.260 0.000 3.140 61 H HA 0.183 4.790 4.556 0.086 0.000 0.336 61 H C -2.080 173.168 175.328 -0.133 0.000 1.142 61 H CA -0.784 55.169 56.048 -0.158 0.000 1.308 61 H CB 1.298 31.021 29.762 -0.065 0.000 1.970 61 H HN 0.651 nan 8.280 nan 0.000 0.521 62 D N 2.597 122.662 120.400 -0.558 0.000 2.274 62 D HA 0.163 4.855 4.640 0.087 0.000 0.239 62 D C 0.323 176.121 176.300 -0.837 0.000 1.104 62 D CA 0.033 53.740 54.000 -0.488 0.000 0.840 62 D CB 1.712 42.363 40.800 -0.248 0.000 1.100 62 D HN 0.546 nan 8.370 nan 0.000 0.477 63 S N 1.584 117.014 115.700 -0.450 0.000 2.442 63 S HA -0.156 4.366 4.470 0.087 0.000 0.236 63 S C 1.828 176.596 174.600 0.281 0.000 1.007 63 S CA 1.244 59.378 58.200 -0.110 0.000 0.965 63 S CB -0.028 63.274 63.200 0.170 0.000 0.773 63 S HN 0.665 nan 8.310 nan 0.000 0.504 64 S N 0.719 116.498 115.700 0.132 0.000 2.561 64 S HA -0.027 4.495 4.470 0.087 0.000 0.225 64 S C 0.426 175.252 174.600 0.376 0.000 0.977 64 S CA 0.193 58.560 58.200 0.278 0.000 0.926 64 S CB -0.214 63.067 63.200 0.135 0.000 0.769 64 S HN 0.365 nan 8.310 nan 0.000 0.533 65 D N 2.071 122.596 120.400 0.209 0.000 2.422 65 D HA 0.184 4.876 4.640 0.087 0.000 0.227 65 D C 0.881 177.371 176.300 0.317 0.000 1.190 65 D CA -0.257 53.853 54.000 0.182 0.000 0.905 65 D CB 0.775 41.610 40.800 0.058 0.000 1.034 65 D HN 0.426 nan 8.370 nan 0.000 0.507 66 E N 2.580 122.815 120.200 0.058 0.000 2.058 66 E HA -0.225 4.177 4.350 0.087 0.000 0.194 66 E C 0.563 177.139 176.600 -0.040 0.000 0.997 66 E CA 1.232 57.430 56.400 -0.337 0.000 0.801 66 E CB 0.308 29.464 29.700 -0.906 0.000 0.746 66 E HN 0.455 nan 8.360 nan 0.000 0.450 67 D N -0.449 119.945 120.400 -0.009 0.000 2.144 67 D HA -0.110 4.582 4.640 0.087 0.000 0.199 67 D C 1.809 178.160 176.300 0.084 0.000 0.984 67 D CA 1.247 55.260 54.000 0.021 0.000 0.834 67 D CB -0.673 40.137 40.800 0.016 0.000 0.955 67 D HN 0.376 nan 8.370 nan 0.000 0.465 68 G N -0.411 108.484 108.800 0.158 0.000 2.448 68 G HA2 -0.236 3.776 3.960 0.087 0.000 0.219 68 G HA3 -0.236 3.776 3.960 0.087 0.000 0.219 68 G C 1.423 176.233 174.900 -0.149 0.000 1.127 68 G CA 0.218 45.400 45.100 0.136 0.000 0.766 68 G HN 0.280 nan 8.290 nan 0.000 0.552 69 W N 1.198 122.454 121.300 -0.073 0.000 2.338 69 W HA -0.062 4.650 4.660 0.087 0.000 0.304 69 W C 3.001 179.470 176.519 -0.084 0.000 1.212 69 W CA 1.689 58.959 57.345 -0.126 0.000 1.264 69 W CB -0.387 29.081 29.460 0.013 0.000 1.142 69 W HN 0.077 nan 8.180 nan 0.000 0.512 70 T N 0.162 114.799 114.554 0.138 0.000 2.708 70 T HA -0.209 4.193 4.350 0.087 0.000 0.266 70 T C 1.576 176.276 174.700 0.001 0.000 1.037 70 T CA 1.654 63.782 62.100 0.047 0.000 1.146 70 T CB -0.289 68.579 68.868 0.000 0.000 0.865 70 T HN 0.141 nan 8.240 nan 0.000 0.435 71 K N 0.533 120.910 120.400 -0.037 0.000 2.097 71 K HA -0.016 4.356 4.320 0.087 0.000 0.206 71 K C 2.206 178.562 176.600 -0.406 0.000 1.049 71 K CA 0.828 57.073 56.287 -0.069 0.000 0.933 71 K CB -0.341 32.233 32.500 0.123 0.000 0.717 71 K HN 0.156 nan 8.250 nan 0.000 0.442 72 L N 0.385 121.183 121.223 -0.709 0.000 2.027 72 L HA -0.092 4.300 4.340 0.087 0.000 0.206 72 L C 1.902 178.384 176.870 -0.647 0.000 1.074 72 L CA 1.655 55.727 54.840 -1.280 0.000 0.745 72 L CB -0.552 40.840 42.059 -1.112 0.000 0.898 72 L HN -0.008 nan 8.230 nan 0.000 0.433 73 F N 0.475 120.219 119.950 -0.344 0.000 2.134 73 F HA -0.208 4.370 4.527 0.085 0.000 0.299 73 F C 2.319 178.010 175.800 -0.182 0.000 1.097 73 F CA 1.842 59.735 58.000 -0.179 0.000 1.264 73 F CB -0.553 38.404 39.000 -0.071 0.000 1.001 73 F HN 0.209 nan 8.300 nan 0.000 0.479 74 D N -0.163 120.225 120.400 -0.020 0.000 2.117 74 D HA -0.139 4.553 4.640 0.087 0.000 0.197 74 D C 2.337 178.566 176.300 -0.117 0.000 0.987 74 D CA 1.413 55.383 54.000 -0.049 0.000 0.829 74 D CB -0.621 40.155 40.800 -0.040 0.000 0.961 74 D HN 0.246 nan 8.370 nan 0.000 0.460 75 A N 0.246 122.935 122.820 -0.218 0.000 1.930 75 A HA -0.133 4.239 4.320 0.087 0.000 0.217 75 A C 2.340 179.781 177.584 -0.239 0.000 1.175 75 A CA 1.891 53.803 52.037 -0.208 0.000 0.627 75 A CB -0.763 18.100 19.000 -0.228 0.000 0.815 75 A HN 0.205 nan 8.150 nan 0.000 0.443 76 T N -0.053 114.337 114.554 -0.273 0.000 2.777 76 T HA -0.107 4.295 4.350 0.087 0.000 0.266 76 T C 1.731 176.366 174.700 -0.108 0.000 1.040 76 T CA 1.582 63.570 62.100 -0.188 0.000 1.141 76 T CB -0.215 68.525 68.868 -0.212 0.000 0.868 76 T HN 0.652 nan 8.240 nan 0.000 0.444 77 E N 0.783 120.933 120.200 -0.083 0.000 2.106 77 E HA -0.109 4.293 4.350 0.087 0.000 0.192 77 E C 2.242 178.808 176.600 -0.056 0.000 0.984 77 E CA 0.814 57.198 56.400 -0.026 0.000 0.806 77 E CB -0.047 29.656 29.700 0.005 0.000 0.750 77 E HN 0.396 nan 8.360 nan 0.000 0.458 78 K N 0.663 121.002 120.400 -0.101 0.000 2.057 78 K HA -0.102 4.270 4.320 0.087 0.000 0.206 78 K C 2.076 178.571 176.600 -0.174 0.000 1.050 78 K CA 1.125 57.347 56.287 -0.109 0.000 0.935 78 K CB -0.036 32.403 32.500 -0.103 0.000 0.715 78 K HN 0.074 nan 8.250 nan 0.000 0.439 79 A N -0.135 122.487 122.820 -0.330 0.000 1.897 79 A HA -0.008 4.364 4.320 0.087 0.000 0.215 79 A C 1.454 178.732 177.584 -0.511 0.000 1.181 79 A CA 1.115 52.778 52.037 -0.623 0.000 0.620 79 A CB -0.239 18.026 19.000 -1.225 0.000 0.821 79 A HN 0.406 nan 8.150 nan 0.000 0.443 80 F N -1.961 117.973 119.950 -0.028 0.000 2.817 80 F HA 0.439 5.018 4.527 0.087 0.000 0.333 80 F C 1.206 176.993 175.800 -0.022 0.000 1.085 80 F CA 0.207 58.193 58.000 -0.024 0.000 1.170 80 F CB 0.808 39.791 39.000 -0.030 0.000 1.066 80 F HN 0.508 nan 8.300 nan 0.000 0.564 81 G N 1.204 110.075 108.800 0.117 0.000 2.710 81 G HA2 -0.157 3.855 3.960 0.087 0.000 0.668 81 G HA3 -0.157 3.855 3.960 0.087 0.000 0.668 81 G C -3.040 171.901 174.900 0.069 0.000 1.320 81 G CA -1.518 43.625 45.100 0.072 0.000 0.860 81 G HN -0.137 nan 8.290 nan 0.000 0.538 82 P HA 0.302 nan 4.420 nan 0.000 0.264 82 P C 0.499 177.833 177.300 0.057 0.000 1.183 82 P CA -0.278 62.853 63.100 0.052 0.000 0.763 82 P CB 0.660 32.382 31.700 0.037 0.000 0.807 83 V N 3.321 123.280 119.914 0.075 0.000 2.572 83 V HA 0.034 4.206 4.120 0.087 0.000 0.291 83 V C 1.507 177.642 176.094 0.070 0.000 1.039 83 V CA 1.019 63.349 62.300 0.050 0.000 1.055 83 V CB 0.672 32.496 31.823 0.001 0.000 0.969 83 V HN 0.732 nan 8.190 nan 0.000 0.482 84 S N 2.048 117.768 115.700 0.034 0.000 2.505 84 S HA 0.166 4.688 4.470 0.087 0.000 0.216 84 S C 0.583 175.203 174.600 0.033 0.000 1.018 84 S CA -0.061 58.154 58.200 0.026 0.000 0.911 84 S CB 0.489 63.683 63.200 -0.010 0.000 0.818 84 S HN 0.687 nan 8.310 nan 0.000 0.497 85 T N 2.422 116.999 114.554 0.040 0.000 2.971 85 T HA 0.642 5.044 4.350 0.087 0.000 0.304 85 T C -1.850 172.906 174.700 0.093 0.000 1.038 85 T CA -0.480 61.657 62.100 0.061 0.000 1.007 85 T CB 1.949 70.842 68.868 0.041 0.000 1.055 85 T HN 0.235 nan 8.240 nan 0.000 0.451 86 L N 3.711 125.007 121.223 0.121 0.000 2.381 86 L HA 0.800 5.192 4.340 0.087 0.000 0.274 86 L C -1.416 175.537 176.870 0.138 0.000 0.988 86 L CA -0.652 54.272 54.840 0.139 0.000 0.824 86 L CB 1.825 44.007 42.059 0.205 0.000 1.263 86 L HN 0.502 nan 8.230 nan 0.000 0.410 87 V N 4.964 124.951 119.914 0.122 0.000 2.313 87 V HA 0.444 4.616 4.120 0.087 0.000 0.278 87 V C -0.122 176.035 176.094 0.106 0.000 1.017 87 V CA -0.691 61.660 62.300 0.085 0.000 0.823 87 V CB 1.070 32.897 31.823 0.006 0.000 1.010 87 V HN 0.708 nan 8.190 nan 0.000 0.443 88 N N 4.688 123.460 118.700 0.120 0.000 2.663 88 N HA 0.107 4.899 4.740 0.087 0.000 0.250 88 N C 0.821 176.382 175.510 0.085 0.000 1.129 88 N CA 0.122 53.264 53.050 0.153 0.000 0.995 88 N CB 0.576 39.144 38.487 0.134 0.000 1.324 88 N HN 0.733 nan 8.380 nan 0.000 0.512 89 N N 1.039 119.784 118.700 0.076 0.000 2.348 89 N HA 0.011 4.803 4.740 0.087 0.000 0.183 89 N C 0.059 175.598 175.510 0.048 0.000 1.094 89 N CA -0.167 52.906 53.050 0.038 0.000 0.885 89 N CB 0.553 39.044 38.487 0.006 0.000 1.065 89 N HN 0.304 nan 8.380 nan 0.000 0.472 90 A N 0.605 123.466 122.820 0.068 0.000 2.511 90 A HA 0.518 4.890 4.320 0.087 0.000 0.242 90 A C 0.475 178.094 177.584 0.057 0.000 1.069 90 A CA 0.603 52.675 52.037 0.059 0.000 0.763 90 A CB -0.027 19.008 19.000 0.058 0.000 1.001 90 A HN 0.386 nan 8.150 nan 0.000 0.498 91 G N 0.520 109.356 108.800 0.060 0.000 2.632 91 G HA2 0.585 4.597 3.960 0.087 0.000 0.292 91 G HA3 0.585 4.597 3.960 0.087 0.000 0.292 91 G C -0.850 174.113 174.900 0.104 0.000 1.465 91 G CA -0.096 45.050 45.100 0.076 0.000 0.824 91 G HN 1.496 nan 8.290 nan 0.000 0.509 92 I N -2.055 118.593 120.570 0.131 0.000 3.145 92 I HA 0.973 5.195 4.170 0.087 0.000 0.313 92 I C -0.233 176.011 176.117 0.211 0.000 1.122 92 I CA -1.584 59.792 61.300 0.127 0.000 0.987 92 I CB 2.369 40.414 38.000 0.074 0.000 1.236 92 I HN 0.927 nan 8.210 nan 0.000 0.453 93 A N 2.660 125.542 122.820 0.104 0.000 2.435 93 A HA 0.817 5.189 4.320 0.087 0.000 0.304 93 A C -1.196 176.408 177.584 0.033 0.000 1.064 93 A CA -0.655 51.406 52.037 0.041 0.000 0.727 93 A CB 1.928 20.783 19.000 -0.242 0.000 1.284 93 A HN 0.537 nan 8.150 nan 0.000 0.415 94 V N 2.214 122.162 119.914 0.056 0.000 2.417 94 V HA 0.276 4.448 4.120 0.087 0.000 0.291 94 V C 0.001 176.117 176.094 0.036 0.000 1.024 94 V CA -0.720 61.614 62.300 0.056 0.000 0.861 94 V CB 1.604 33.484 31.823 0.095 0.000 0.985 94 V HN 0.884 nan 8.190 nan 0.000 0.436 95 N N 5.499 124.212 118.700 0.021 0.000 2.895 95 N HA 0.208 5.000 4.740 0.087 0.000 0.277 95 N C -0.651 174.881 175.510 0.037 0.000 1.185 95 N CA 0.087 53.147 53.050 0.017 0.000 1.106 95 N CB -0.122 38.368 38.487 0.005 0.000 1.422 95 N HN 0.514 nan 8.380 nan 0.000 0.521 96 K N 0.391 120.825 120.400 0.056 0.000 2.542 96 K HA 0.224 4.596 4.320 0.087 0.000 0.259 96 K C -0.524 176.121 176.600 0.075 0.000 0.932 96 K CA -0.648 55.676 56.287 0.063 0.000 0.820 96 K CB 1.293 33.837 32.500 0.074 0.000 1.345 96 K HN 0.446 nan 8.250 nan 0.000 0.432 97 S N -0.241 115.495 115.700 0.061 0.000 2.589 97 S HA 0.103 4.625 4.470 0.087 0.000 0.265 97 S C 1.544 176.184 174.600 0.067 0.000 1.342 97 S CA -0.576 57.662 58.200 0.063 0.000 1.005 97 S CB 0.613 63.839 63.200 0.044 0.000 0.909 97 S HN 0.278 nan 8.310 nan 0.000 0.555 98 V N 1.436 121.389 119.914 0.065 0.000 2.282 98 V HA -0.230 3.942 4.120 0.087 0.000 0.249 98 V C 2.799 178.892 176.094 -0.002 0.000 1.057 98 V CA 2.485 64.809 62.300 0.040 0.000 1.032 98 V CB -1.286 30.550 31.823 0.022 0.000 0.645 98 V HN 1.060 nan 8.190 nan 0.000 0.447 99 E N -0.025 120.175 120.200 0.001 0.000 2.097 99 E HA -0.268 4.134 4.350 0.087 0.000 0.196 99 E C 1.842 178.439 176.600 -0.006 0.000 1.000 99 E CA 1.743 58.137 56.400 -0.011 0.000 0.804 99 E CB -0.036 29.663 29.700 -0.001 0.000 0.740 99 E HN 0.731 nan 8.360 nan 0.000 0.454 100 E N -0.162 120.046 120.200 0.013 0.000 2.476 100 E HA 0.067 4.469 4.350 0.087 0.000 0.196 100 E C -0.536 176.083 176.600 0.032 0.000 1.029 100 E CA -0.156 56.255 56.400 0.019 0.000 0.896 100 E CB 0.872 30.586 29.700 0.024 0.000 1.012 100 E HN 0.011 nan 8.360 nan 0.000 0.475 101 T N 2.177 116.754 114.554 0.038 0.000 2.794 101 T HA 0.085 4.487 4.350 0.087 0.000 0.296 101 T C 0.443 175.174 174.700 0.051 0.000 0.949 101 T CA -0.252 61.892 62.100 0.075 0.000 1.101 101 T CB 0.949 69.894 68.868 0.129 0.000 0.905 101 T HN 0.163 nan 8.240 nan 0.000 0.516 102 T N 1.148 115.744 114.554 0.070 0.000 2.868 102 T HA 0.125 4.527 4.350 0.087 0.000 0.292 102 T C 1.637 176.394 174.700 0.095 0.000 1.028 102 T CA -0.613 61.522 62.100 0.058 0.000 1.059 102 T CB 0.685 69.587 68.868 0.057 0.000 0.991 102 T HN 0.437 nan 8.240 nan 0.000 0.531 103 T N 1.674 116.267 114.554 0.065 0.000 2.788 103 T HA -0.036 4.366 4.350 0.087 0.000 0.268 103 T C 2.369 177.176 174.700 0.179 0.000 1.044 103 T CA 1.325 63.491 62.100 0.109 0.000 1.139 103 T CB -0.763 68.135 68.868 0.050 0.000 0.867 103 T HN 0.814 nan 8.240 nan 0.000 0.454 104 A N 1.612 124.505 122.820 0.121 0.000 1.902 104 A HA -0.147 4.225 4.320 0.087 0.000 0.217 104 A C 2.201 179.861 177.584 0.127 0.000 1.181 104 A CA 1.674 53.777 52.037 0.110 0.000 0.623 104 A CB -0.545 18.500 19.000 0.076 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.443 105 E N -1.174 119.109 120.200 0.138 0.000 2.051 105 E HA -0.213 4.189 4.350 0.087 0.000 0.192 105 E C 1.861 178.572 176.600 0.185 0.000 0.991 105 E CA 1.156 57.640 56.400 0.139 0.000 0.799 105 E CB -0.299 29.482 29.700 0.135 0.000 0.748 105 E HN 0.851 nan 8.360 nan 0.000 0.449 106 W N 2.061 123.378 121.300 0.028 0.000 2.317 106 W HA -0.242 4.468 4.660 0.083 0.000 0.318 106 W C 1.871 178.403 176.519 0.021 0.000 1.227 106 W CA 1.513 58.873 57.345 0.024 0.000 1.269 106 W CB -0.172 29.298 29.460 0.017 0.000 1.155 106 W HN -0.005 nan 8.180 nan 0.000 0.484 107 R N 0.248 120.843 120.500 0.158 0.000 2.092 107 R HA -0.170 4.222 4.340 0.087 0.000 0.231 107 R C 2.361 178.643 176.300 -0.030 0.000 1.119 107 R CA 1.649 57.763 56.100 0.022 0.000 0.970 107 R CB -0.644 29.724 30.300 0.113 0.000 0.864 107 R HN 0.190 nan 8.270 nan 0.000 0.440 108 K N 1.293 121.702 120.400 0.016 0.000 2.026 108 K HA -0.137 4.235 4.320 0.087 0.000 0.208 108 K C 2.150 178.735 176.600 -0.025 0.000 1.048 108 K CA 1.104 57.397 56.287 0.010 0.000 0.929 108 K CB -0.117 32.404 32.500 0.036 0.000 0.713 108 K HN 0.116 nan 8.250 nan 0.000 0.439 109 L N 1.134 122.331 121.223 -0.043 0.000 2.056 109 L HA -0.133 4.259 4.340 0.087 0.000 0.207 109 L C 2.158 178.937 176.870 -0.153 0.000 1.078 109 L CA 1.082 55.884 54.840 -0.063 0.000 0.749 109 L CB -0.135 41.905 42.059 -0.031 0.000 0.901 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 L N -0.333 120.719 121.223 -0.284 0.000 2.131 110 L HA -0.180 4.212 4.340 0.087 0.000 0.210 110 L C 2.816 179.566 176.870 -0.201 0.000 1.092 110 L CA 0.955 55.592 54.840 -0.338 0.000 0.759 110 L CB -0.850 40.892 42.059 -0.529 0.000 0.903 110 L HN 0.380 nan 8.230 nan 0.000 0.435 111 A N -0.290 122.456 122.820 -0.124 0.000 1.908 111 A HA -0.147 4.225 4.320 0.087 0.000 0.218 111 A C 2.289 179.858 177.584 -0.025 0.000 1.181 111 A CA 1.941 53.949 52.037 -0.049 0.000 0.627 111 A CB -0.635 18.372 19.000 0.012 0.000 0.818 111 A HN 0.214 nan 8.150 nan 0.000 0.445 112 V N 0.226 120.125 119.914 -0.024 0.000 2.331 112 V HA -0.133 4.039 4.120 0.087 0.000 0.242 112 V C 2.040 178.125 176.094 -0.014 0.000 1.034 112 V CA 1.987 64.291 62.300 0.007 0.000 1.027 112 V CB -0.886 30.943 31.823 0.010 0.000 0.667 112 V HN 0.512 nan 8.190 nan 0.000 0.457 113 N N -0.421 118.239 118.700 -0.067 0.000 2.416 113 N HA 0.007 4.799 4.740 0.087 0.000 0.177 113 N C 1.266 176.697 175.510 -0.132 0.000 1.036 113 N CA 0.740 53.731 53.050 -0.098 0.000 0.901 113 N CB 0.217 38.611 38.487 -0.155 0.000 0.976 113 N HN 0.370 nan 8.380 nan 0.000 0.444 114 L N -0.035 121.091 121.223 -0.162 0.000 2.590 114 L HA 0.266 4.658 4.340 0.087 0.000 0.181 114 L C 0.972 177.722 176.870 -0.199 0.000 1.134 114 L CA 1.240 55.971 54.840 -0.182 0.000 0.850 114 L CB -0.646 41.275 42.059 -0.232 0.000 1.172 114 L HN -0.184 nan 8.230 nan 0.000 0.498 115 D N 0.211 120.452 120.400 -0.265 0.000 2.123 115 D HA -0.130 4.562 4.640 0.087 0.000 0.196 115 D C 2.013 177.932 176.300 -0.636 0.000 0.992 115 D CA 1.566 55.263 54.000 -0.504 0.000 0.833 115 D CB -0.505 40.010 40.800 -0.475 0.000 0.954 115 D HN 0.524 nan 8.370 nan 0.000 0.455 116 G N 0.629 109.312 108.800 -0.196 0.000 2.418 116 G HA2 -0.197 3.815 3.960 0.087 0.000 0.217 116 G HA3 -0.197 3.815 3.960 0.087 0.000 0.217 116 G C 1.853 176.795 174.900 0.069 0.000 1.158 116 G CA 0.808 45.991 45.100 0.138 0.000 0.771 116 G HN 0.258 nan 8.290 nan 0.000 0.545 117 V N 0.537 120.442 119.914 -0.014 0.000 2.427 117 V HA -0.098 4.074 4.120 0.087 0.000 0.248 117 V C 2.306 178.333 176.094 -0.112 0.000 1.051 117 V CA 1.660 63.941 62.300 -0.032 0.000 1.048 117 V CB -0.664 31.143 31.823 -0.026 0.000 0.666 117 V HN 0.383 nan 8.190 nan 0.000 0.456 118 F N 1.017 120.793 119.950 -0.289 0.000 2.069 118 F HA -0.197 4.381 4.527 0.085 0.000 0.298 118 F C 2.131 177.769 175.800 -0.269 0.000 1.113 118 F CA 1.544 59.371 58.000 -0.288 0.000 1.214 118 F CB -0.712 38.081 39.000 -0.344 0.000 0.978 118 F HN 0.145 nan 8.300 nan 0.000 0.474 119 F N 0.426 120.006 119.950 -0.616 0.000 2.126 119 F HA -0.158 4.422 4.527 0.089 0.000 0.299 119 F C 2.698 177.751 175.800 -1.245 0.000 1.096 119 F CA 0.687 58.131 58.000 -0.927 0.000 1.255 119 F CB -1.175 37.404 39.000 -0.702 0.000 0.997 119 F HN 0.159 nan 8.300 nan 0.000 0.479 120 G N -0.567 107.484 108.800 -1.250 0.000 2.394 120 G HA2 -0.175 3.837 3.960 0.087 0.000 0.215 120 G HA3 -0.175 3.837 3.960 0.087 0.000 0.215 120 G C 1.604 176.164 174.900 -0.567 0.000 1.165 120 G CA 1.269 45.497 45.100 -1.454 0.000 0.784 120 G HN 0.226 nan 8.290 nan 0.000 0.535 121 T N 0.253 114.579 114.554 -0.379 0.000 2.708 121 T HA -0.090 4.312 4.350 0.087 0.000 0.266 121 T C 2.310 176.859 174.700 -0.252 0.000 1.037 121 T CA 1.285 63.260 62.100 -0.209 0.000 1.146 121 T CB -0.126 68.676 68.868 -0.110 0.000 0.865 121 T HN 0.297 nan 8.240 nan 0.000 0.435 122 R N 0.375 120.639 120.500 -0.394 0.000 2.080 122 R HA -0.094 4.299 4.340 0.087 0.000 0.236 122 R C 2.411 178.497 176.300 -0.357 0.000 1.137 122 R CA 1.408 57.281 56.100 -0.377 0.000 0.943 122 R CB -0.533 29.392 30.300 -0.624 0.000 0.846 122 R HN 0.281 nan 8.270 nan 0.000 0.431 123 L N 0.574 121.516 121.223 -0.468 0.000 2.056 123 L HA 0.039 4.431 4.340 0.087 0.000 0.207 123 L C 2.177 178.689 176.870 -0.596 0.000 1.078 123 L CA 2.270 56.788 54.840 -0.536 0.000 0.749 123 L CB -0.997 40.689 42.059 -0.622 0.000 0.901 123 L HN 0.326 nan 8.230 nan 0.000 0.433 124 G N -0.150 108.394 108.800 -0.425 0.000 2.446 124 G HA2 -0.271 3.741 3.960 0.087 0.000 0.217 124 G HA3 -0.271 3.741 3.960 0.087 0.000 0.217 124 G C 1.648 176.467 174.900 -0.135 0.000 1.168 124 G CA 1.241 46.243 45.100 -0.162 0.000 0.771 124 G HN 0.471 nan 8.290 nan 0.000 0.551 125 I N 0.324 120.814 120.570 -0.134 0.000 2.163 125 I HA -0.256 3.966 4.170 0.087 0.000 0.243 125 I C 3.073 179.072 176.117 -0.196 0.000 1.085 125 I CA 1.431 62.672 61.300 -0.099 0.000 1.347 125 I CB -0.318 37.666 38.000 -0.026 0.000 1.044 125 I HN 0.243 nan 8.210 nan 0.000 0.408 126 Q N 0.103 119.766 119.800 -0.229 0.000 2.084 126 Q HA -0.167 4.225 4.340 0.087 0.000 0.202 126 Q C 2.301 178.157 176.000 -0.239 0.000 0.978 126 Q CA 1.217 56.873 55.803 -0.245 0.000 0.844 126 Q CB -0.078 28.520 28.738 -0.232 0.000 0.898 126 Q HN 0.391 nan 8.270 nan 0.000 0.426 127 R N 0.126 120.473 120.500 -0.256 0.000 2.200 127 R HA 0.045 4.437 4.340 0.087 0.000 0.208 127 R C 1.993 178.250 176.300 -0.072 0.000 1.033 127 R CA 0.858 56.850 56.100 -0.180 0.000 1.000 127 R CB 0.029 30.168 30.300 -0.270 0.000 0.906 127 R HN 0.485 nan 8.270 nan 0.000 0.462 128 M N 0.148 119.708 119.600 -0.067 0.000 2.331 128 M HA 0.210 4.742 4.480 0.087 0.000 0.266 128 M C 0.246 176.509 176.300 -0.061 0.000 1.055 128 M CA -0.079 55.213 55.300 -0.014 0.000 1.048 128 M CB 0.234 32.867 32.600 0.055 0.000 1.460 128 M HN -0.249 nan 8.290 nan 0.000 0.519 129 K N 1.752 122.060 120.400 -0.153 0.000 2.355 129 K HA 0.191 4.563 4.320 0.087 0.000 0.270 129 K C -0.448 176.058 176.600 -0.156 0.000 1.003 129 K CA 0.360 56.517 56.287 -0.218 0.000 0.957 129 K CB -0.056 32.068 32.500 -0.627 0.000 0.939 129 K HN 0.506 nan 8.250 nan 0.000 0.482 130 N N 0.712 119.365 118.700 -0.080 0.000 2.747 130 N HA -0.186 4.606 4.740 0.087 0.000 0.249 130 N C -0.721 174.772 175.510 -0.029 0.000 1.107 130 N CA 0.894 53.921 53.050 -0.038 0.000 0.707 130 N CB -0.650 37.798 38.487 -0.065 0.000 1.054 130 N HN 0.658 nan 8.380 nan 0.000 0.555 131 K N -0.341 120.046 120.400 -0.021 0.000 2.447 131 K HA 0.223 4.595 4.320 0.087 0.000 0.205 131 K C 1.181 177.779 176.600 -0.003 0.000 1.059 131 K CA 0.460 56.739 56.287 -0.013 0.000 1.065 131 K CB 0.928 33.419 32.500 -0.015 0.000 0.885 131 K HN 0.315 nan 8.250 nan 0.000 0.545 132 G N 1.847 110.649 108.800 0.003 0.000 2.179 132 G HA2 -0.277 3.735 3.960 0.087 0.000 0.257 132 G HA3 -0.277 3.735 3.960 0.087 0.000 0.257 132 G C 0.571 175.472 174.900 0.001 0.000 1.010 132 G CA 0.267 45.370 45.100 0.005 0.000 0.736 132 G HN 0.282 nan 8.290 nan 0.000 0.513 133 L N 0.010 121.233 121.223 0.001 0.000 2.492 133 L HA 0.326 4.718 4.340 0.087 0.000 0.223 133 L C 2.111 178.974 176.870 -0.011 0.000 1.132 133 L CA 0.565 55.403 54.840 -0.004 0.000 0.850 133 L CB -0.200 41.860 42.059 0.002 0.000 0.966 133 L HN 0.923 nan 8.230 nan 0.000 0.454 134 G N 1.350 110.147 108.800 -0.005 0.000 2.350 134 G HA2 -0.226 3.786 3.960 0.087 0.000 0.298 134 G HA3 -0.226 3.786 3.960 0.087 0.000 0.298 134 G C 0.304 175.194 174.900 -0.015 0.000 1.037 134 G CA 0.154 45.247 45.100 -0.011 0.000 1.074 134 G HN 0.495 nan 8.290 nan 0.000 0.511 135 A N -0.304 122.518 122.820 0.003 0.000 2.407 135 A HA 0.826 5.198 4.320 0.087 0.000 0.248 135 A C 0.772 178.362 177.584 0.011 0.000 1.082 135 A CA 0.751 52.795 52.037 0.011 0.000 0.785 135 A CB 1.194 20.210 19.000 0.027 0.000 1.020 135 A HN 1.820 nan 8.150 nan 0.000 0.489 136 S N 1.060 116.768 115.700 0.014 0.000 2.614 136 S HA 0.589 5.111 4.470 0.087 0.000 0.275 136 S C -1.079 173.547 174.600 0.043 0.000 1.161 136 S CA -0.521 57.685 58.200 0.011 0.000 0.969 136 S CB 0.375 63.557 63.200 -0.030 0.000 1.059 136 S HN 0.544 nan 8.310 nan 0.000 0.482 137 I N 5.206 125.805 120.570 0.048 0.000 2.362 137 I HA 0.484 4.706 4.170 0.087 0.000 0.289 137 I C -0.707 175.445 176.117 0.058 0.000 0.994 137 I CA -0.597 60.742 61.300 0.064 0.000 1.158 137 I CB 1.592 39.625 38.000 0.056 0.000 1.315 137 I HN 0.547 nan 8.210 nan 0.000 0.451 138 I N 6.338 126.950 120.570 0.070 0.000 2.359 138 I HA 0.251 4.473 4.170 0.087 0.000 0.284 138 I C -0.529 175.619 176.117 0.052 0.000 1.018 138 I CA -0.508 60.830 61.300 0.062 0.000 1.173 138 I CB 0.768 38.814 38.000 0.077 0.000 1.326 138 I HN 0.487 nan 8.210 nan 0.000 0.462 139 N N 7.680 126.401 118.700 0.035 0.000 2.420 139 N HA 0.316 5.108 4.740 0.087 0.000 0.249 139 N C -0.310 175.178 175.510 -0.037 0.000 1.033 139 N CA -0.465 52.589 53.050 0.007 0.000 0.944 139 N CB 1.087 39.572 38.487 -0.003 0.000 1.113 139 N HN 0.377 nan 8.380 nan 0.000 0.502 140 M N 0.891 120.470 119.600 -0.034 0.000 2.217 140 M HA 0.099 4.632 4.480 0.087 0.000 0.352 140 M C 1.089 177.309 176.300 -0.134 0.000 1.376 140 M CA 0.397 55.656 55.300 -0.067 0.000 1.107 140 M CB 0.353 32.939 32.600 -0.024 0.000 1.723 140 M HN 0.444 nan 8.290 nan 0.000 0.461 141 S N 1.881 117.433 115.700 -0.246 0.000 4.094 141 S HA 0.776 5.298 4.470 0.087 0.000 0.236 141 S C -0.444 174.059 174.600 -0.162 0.000 1.056 141 S CA -0.171 57.855 58.200 -0.290 0.000 1.564 141 S CB 1.472 64.361 63.200 -0.520 0.000 1.097 141 S HN 0.777 nan 8.310 nan 0.000 0.734 142 S N -1.285 114.402 115.700 -0.023 0.000 2.615 142 S HA 0.314 4.836 4.470 0.087 0.000 0.268 142 S C 0.892 175.673 174.600 0.300 0.000 1.146 142 S CA -0.081 58.197 58.200 0.130 0.000 0.818 142 S CB 0.171 63.462 63.200 0.152 0.000 1.111 142 S HN 0.891 nan 8.310 nan 0.000 0.465 143 I N 0.455 121.104 120.570 0.131 0.000 2.300 143 I HA -0.056 4.166 4.170 0.087 0.000 0.252 143 I C 1.439 177.641 176.117 0.141 0.000 1.119 143 I CA 1.485 62.825 61.300 0.067 0.000 1.384 143 I CB -0.391 37.412 38.000 -0.328 0.000 1.062 143 I HN 0.473 nan 8.210 nan 0.000 0.426 144 E N 1.714 121.989 120.200 0.126 0.000 2.511 144 E HA 0.026 4.429 4.350 0.087 0.000 0.196 144 E C 2.034 178.700 176.600 0.109 0.000 1.066 144 E CA 0.857 57.348 56.400 0.152 0.000 0.871 144 E CB -0.001 29.873 29.700 0.290 0.000 0.863 144 E HN 0.731 nan 8.360 nan 0.000 0.520 145 G N -1.087 107.790 108.800 0.128 0.000 2.939 145 G HA2 -0.005 4.007 3.960 0.087 0.000 0.210 145 G HA3 -0.005 4.007 3.960 0.087 0.000 0.210 145 G C 1.026 175.826 174.900 -0.165 0.000 1.160 145 G CA -0.165 44.937 45.100 0.003 0.000 0.770 145 G HN 0.132 nan 8.290 nan 0.000 0.543 146 F N -0.153 119.810 119.950 0.021 0.000 2.557 146 F HA 0.288 4.787 4.527 -0.046 0.000 0.278 146 F C 0.916 176.726 175.800 0.017 0.000 1.051 146 F CA 0.027 58.017 58.000 -0.017 0.000 1.357 146 F CB 0.657 39.621 39.000 -0.060 0.000 1.104 146 F HN 0.008 nan 8.300 nan 0.000 0.654 147 V N -1.649 118.403 119.914 0.229 0.000 2.864 147 V HA 0.901 5.073 4.120 0.087 0.000 0.314 147 V C 0.164 176.344 176.094 0.143 0.000 1.073 147 V CA -1.006 61.399 62.300 0.175 0.000 0.956 147 V CB 0.874 32.822 31.823 0.210 0.000 1.023 147 V HN 0.102 nan 8.190 nan 0.000 0.435 148 G N 0.672 109.547 108.800 0.125 0.000 2.537 148 G HA2 0.493 4.505 3.960 0.087 0.000 0.273 148 G HA3 0.493 4.505 3.960 0.087 0.000 0.273 148 G C -1.081 173.901 174.900 0.137 0.000 1.189 148 G CA -0.123 45.049 45.100 0.119 0.000 0.881 148 G HN 0.959 nan 8.290 nan 0.000 0.535 149 D N 0.523 121.003 120.400 0.133 0.000 2.757 149 D HA 0.280 4.972 4.640 0.087 0.000 0.249 149 D C -1.618 174.746 176.300 0.108 0.000 1.168 149 D CA -1.660 52.419 54.000 0.132 0.000 0.870 149 D CB 2.870 43.754 40.800 0.139 0.000 1.411 149 D HN 0.094 nan 8.370 nan 0.000 0.525 150 P HA -0.037 nan 4.420 nan 0.000 0.222 150 P C 0.614 177.957 177.300 0.072 0.000 1.147 150 P CA 0.505 63.650 63.100 0.074 0.000 0.790 150 P CB 0.467 32.204 31.700 0.062 0.000 0.780 151 S N -0.748 114.996 115.700 0.074 0.000 2.601 151 S HA 0.317 4.839 4.470 0.087 0.000 0.244 151 S C 0.734 175.375 174.600 0.068 0.000 1.001 151 S CA -0.255 57.983 58.200 0.063 0.000 0.984 151 S CB -0.166 63.062 63.200 0.047 0.000 0.842 151 S HN 0.094 nan 8.310 nan 0.000 0.474 152 L N 0.818 122.098 121.223 0.095 0.000 3.193 152 L HA 0.346 4.738 4.340 0.087 0.000 0.305 152 L C 1.732 178.712 176.870 0.183 0.000 1.299 152 L CA -0.373 54.541 54.840 0.123 0.000 0.904 152 L CB 0.251 42.377 42.059 0.111 0.000 1.331 152 L HN 0.370 nan 8.230 nan 0.000 0.588 153 G N 0.561 109.461 108.800 0.167 0.000 2.480 153 G HA2 -0.302 3.710 3.960 0.087 0.000 0.216 153 G HA3 -0.302 3.710 3.960 0.087 0.000 0.216 153 G C 1.604 176.662 174.900 0.263 0.000 1.200 153 G CA 1.155 46.370 45.100 0.192 0.000 0.782 153 G HN 0.493 nan 8.290 nan 0.000 0.554 154 A N -0.426 122.576 122.820 0.303 0.000 1.930 154 A HA -0.000 4.372 4.320 0.087 0.000 0.217 154 A C 2.232 179.878 177.584 0.104 0.000 1.175 154 A CA 1.703 53.898 52.037 0.263 0.000 0.627 154 A CB -0.672 18.477 19.000 0.249 0.000 0.815 154 A HN 0.461 nan 8.150 nan 0.000 0.443 155 Y N 1.125 121.443 120.300 0.029 0.000 2.128 155 Y HA -0.274 4.328 4.550 0.086 0.000 0.284 155 Y C 2.192 178.095 175.900 0.004 0.000 1.154 155 Y CA 2.232 60.333 58.100 0.001 0.000 1.149 155 Y CB -0.572 37.902 38.460 0.023 0.000 0.976 155 Y HN 0.475 nan 8.280 nan 0.000 0.505 156 N N -0.342 118.463 118.700 0.174 0.000 2.069 156 N HA -0.246 4.547 4.740 0.087 0.000 0.191 156 N C 2.014 177.528 175.510 0.007 0.000 1.031 156 N CA 1.239 54.342 53.050 0.089 0.000 0.852 156 N CB -0.414 38.151 38.487 0.130 0.000 1.018 156 N HN 0.460 nan 8.380 nan 0.000 0.423 157 A N 0.820 123.664 122.820 0.040 0.000 1.892 157 A HA -0.239 4.134 4.320 0.087 0.000 0.218 157 A C 2.312 179.827 177.584 -0.115 0.000 1.188 157 A CA 2.264 54.306 52.037 0.008 0.000 0.631 157 A CB -1.078 17.976 19.000 0.089 0.000 0.822 157 A HN 0.462 nan 8.150 nan 0.000 0.447 158 S N -0.640 114.939 115.700 -0.200 0.000 2.382 158 S HA -0.152 4.370 4.470 0.087 0.000 0.228 158 S C 1.843 176.299 174.600 -0.240 0.000 1.027 158 S CA 1.437 59.484 58.200 -0.255 0.000 0.991 158 S CB -0.222 62.795 63.200 -0.305 0.000 0.823 158 S HN 0.448 nan 8.310 nan 0.000 0.469 159 K N 1.361 121.599 120.400 -0.270 0.000 2.116 159 K HA 0.175 4.547 4.320 0.087 0.000 0.203 159 K C 2.405 178.922 176.600 -0.138 0.000 1.052 159 K CA 1.143 57.290 56.287 -0.234 0.000 0.952 159 K CB -1.334 31.002 32.500 -0.273 0.000 0.729 159 K HN 0.520 nan 8.250 nan 0.000 0.446 160 G N 1.358 110.090 108.800 -0.113 0.000 2.422 160 G HA2 -0.225 3.787 3.960 0.087 0.000 0.218 160 G HA3 -0.225 3.787 3.960 0.087 0.000 0.218 160 G C 1.708 176.548 174.900 -0.100 0.000 1.146 160 G CA 1.153 46.192 45.100 -0.103 0.000 0.769 160 G HN 0.353 nan 8.290 nan 0.000 0.547 161 A N 0.249 123.007 122.820 -0.103 0.000 1.877 161 A HA 0.042 4.414 4.320 0.087 0.000 0.216 161 A C 2.606 180.132 177.584 -0.096 0.000 1.186 161 A CA 1.887 53.863 52.037 -0.102 0.000 0.620 161 A CB -0.765 18.160 19.000 -0.124 0.000 0.822 161 A HN 0.258 nan 8.150 nan 0.000 0.443 162 V N 0.217 120.067 119.914 -0.107 0.000 2.332 162 V HA -0.279 3.893 4.120 0.087 0.000 0.248 162 V C 2.654 178.712 176.094 -0.060 0.000 1.055 162 V CA 2.327 64.576 62.300 -0.086 0.000 1.038 162 V CB -0.866 30.892 31.823 -0.109 0.000 0.651 162 V HN 0.680 nan 8.190 nan 0.000 0.450 163 R N -0.019 120.444 120.500 -0.062 0.000 2.080 163 R HA -0.173 4.219 4.340 0.087 0.000 0.236 163 R C 2.138 178.413 176.300 -0.042 0.000 1.137 163 R CA 2.061 58.141 56.100 -0.032 0.000 0.943 163 R CB -0.135 30.111 30.300 -0.091 0.000 0.846 163 R HN 0.396 nan 8.270 nan 0.000 0.431 164 I N 0.978 121.511 120.570 -0.063 0.000 2.703 164 I HA -0.141 4.081 4.170 0.087 0.000 0.259 164 I C 2.455 178.550 176.117 -0.036 0.000 1.151 164 I CA 0.666 61.935 61.300 -0.053 0.000 1.470 164 I CB -1.061 36.902 38.000 -0.062 0.000 1.112 164 I HN 0.348 nan 8.210 nan 0.000 0.437 165 M N 1.152 120.729 119.600 -0.039 0.000 2.106 165 M HA -0.158 4.374 4.480 0.087 0.000 0.259 165 M C 2.162 178.460 176.300 -0.003 0.000 1.068 165 M CA 2.048 57.334 55.300 -0.024 0.000 1.100 165 M CB -1.028 31.555 32.600 -0.028 0.000 1.351 165 M HN -0.045 nan 8.290 nan 0.000 0.404 166 S N 0.578 116.277 115.700 -0.001 0.000 2.382 166 S HA -0.089 4.433 4.470 0.087 0.000 0.228 166 S C 1.846 176.458 174.600 0.019 0.000 1.027 166 S CA 1.585 59.795 58.200 0.016 0.000 0.991 166 S CB -0.344 62.872 63.200 0.026 0.000 0.823 166 S HN 0.600 nan 8.310 nan 0.000 0.469 167 K N 1.041 121.446 120.400 0.008 0.000 2.057 167 K HA -0.046 4.326 4.320 0.087 0.000 0.207 167 K C 2.524 179.121 176.600 -0.004 0.000 1.049 167 K CA 1.284 57.572 56.287 0.003 0.000 0.931 167 K CB -0.371 32.123 32.500 -0.010 0.000 0.714 167 K HN 0.251 nan 8.250 nan 0.000 0.440 168 S N 0.891 116.587 115.700 -0.007 0.000 2.359 168 S HA -0.222 4.301 4.470 0.087 0.000 0.223 168 S C 2.129 176.728 174.600 -0.000 0.000 1.039 168 S CA 1.513 59.709 58.200 -0.007 0.000 1.042 168 S CB -0.276 62.920 63.200 -0.006 0.000 0.915 168 S HN 0.384 nan 8.310 nan 0.000 0.439 169 A N 1.480 124.308 122.820 0.013 0.000 1.902 169 A HA 0.160 4.532 4.320 0.087 0.000 0.217 169 A C 2.514 180.108 177.584 0.017 0.000 1.181 169 A CA 2.039 54.090 52.037 0.023 0.000 0.623 169 A CB -1.512 17.508 19.000 0.032 0.000 0.818 169 A HN 0.830 nan 8.150 nan 0.000 0.443 170 A N -0.206 122.623 122.820 0.014 0.000 1.892 170 A HA -0.127 4.245 4.320 0.087 0.000 0.218 170 A C 2.210 179.786 177.584 -0.014 0.000 1.188 170 A CA 1.701 53.743 52.037 0.009 0.000 0.631 170 A CB -0.684 18.324 19.000 0.014 0.000 0.822 170 A HN 0.489 nan 8.150 nan 0.000 0.447 171 L N -0.978 120.231 121.223 -0.023 0.000 2.027 171 L HA -0.193 4.199 4.340 0.087 0.000 0.206 171 L C 2.455 179.285 176.870 -0.066 0.000 1.074 171 L CA 1.825 56.641 54.840 -0.041 0.000 0.745 171 L CB -0.602 41.435 42.059 -0.036 0.000 0.898 171 L HN 0.456 nan 8.230 nan 0.000 0.433 172 D N -0.658 119.701 120.400 -0.067 0.000 2.117 172 D HA -0.188 4.504 4.640 0.087 0.000 0.197 172 D C 2.226 178.387 176.300 -0.231 0.000 0.987 172 D CA 1.305 55.231 54.000 -0.123 0.000 0.829 172 D CB 0.016 40.770 40.800 -0.077 0.000 0.961 172 D HN 0.300 nan 8.370 nan 0.000 0.460 173 C N 0.220 119.439 119.300 -0.135 0.000 2.429 173 C HA 0.037 4.549 4.460 0.087 0.000 0.277 173 C C 2.875 177.790 174.990 -0.125 0.000 1.262 173 C CA 0.856 59.803 59.018 -0.118 0.000 1.733 173 C CB -1.249 26.543 27.740 0.086 0.000 2.010 173 C HN 0.471 nan 8.230 nan 0.000 0.483 174 A N 0.476 123.249 122.820 -0.078 0.000 1.858 174 A HA -0.091 4.281 4.320 0.087 0.000 0.216 174 A C 2.085 179.621 177.584 -0.080 0.000 1.190 174 A CA 1.442 53.447 52.037 -0.052 0.000 0.617 174 A CB -0.667 18.309 19.000 -0.039 0.000 0.827 174 A HN 0.593 nan 8.150 nan 0.000 0.443 175 L N -0.976 120.180 121.223 -0.112 0.000 2.131 175 L HA -0.145 4.247 4.340 0.087 0.000 0.210 175 L C 2.018 178.800 176.870 -0.147 0.000 1.092 175 L CA 1.411 56.186 54.840 -0.108 0.000 0.759 175 L CB -0.271 41.727 42.059 -0.102 0.000 0.903 175 L HN 0.321 nan 8.230 nan 0.000 0.435 176 K N -0.711 119.523 120.400 -0.277 0.000 2.387 176 K HA 0.035 4.407 4.320 0.087 0.000 0.198 176 K C -0.439 176.049 176.600 -0.187 0.000 1.022 176 K CA -0.060 56.014 56.287 -0.355 0.000 1.128 176 K CB 0.355 32.344 32.500 -0.851 0.000 0.853 176 K HN 0.094 nan 8.250 nan 0.000 0.523 177 D N 0.134 120.481 120.400 -0.089 0.000 2.723 177 D HA -0.233 4.459 4.640 0.087 0.000 0.236 177 D C -0.024 176.374 176.300 0.164 0.000 1.138 177 D CA 0.933 54.954 54.000 0.035 0.000 0.676 177 D CB -1.644 39.181 40.800 0.042 0.000 1.069 177 D HN 0.499 nan 8.370 nan 0.000 0.430 178 Y N -0.264 120.037 120.300 0.003 0.000 2.561 178 Y HA -0.106 4.496 4.550 0.087 0.000 0.291 178 Y C 1.406 177.307 175.900 0.001 0.000 1.141 178 Y CA 0.234 58.333 58.100 -0.001 0.000 1.303 178 Y CB 0.375 38.831 38.460 -0.006 0.000 1.015 178 Y HN 0.079 nan 8.280 nan 0.000 0.547 179 D N 0.428 120.921 120.400 0.155 0.000 2.746 179 D HA -0.168 4.524 4.640 0.087 0.000 0.236 179 D C -1.543 174.803 176.300 0.077 0.000 1.129 179 D CA 0.340 54.392 54.000 0.087 0.000 0.691 179 D CB -1.202 39.632 40.800 0.058 0.000 1.077 179 D HN -0.024 nan 8.370 nan 0.000 0.432 180 V N 1.167 121.143 119.914 0.103 0.000 2.577 180 V HA 0.532 4.704 4.120 0.087 0.000 0.303 180 V C 0.567 176.700 176.094 0.066 0.000 1.042 180 V CA -0.808 61.540 62.300 0.080 0.000 0.872 180 V CB 1.991 33.874 31.823 0.101 0.000 0.998 180 V HN 0.110 nan 8.190 nan 0.000 0.423 181 R N 2.628 123.153 120.500 0.040 0.000 2.540 181 R HA 0.869 5.261 4.340 0.087 0.000 0.287 181 R C -1.357 174.965 176.300 0.036 0.000 0.980 181 R CA -0.722 55.396 56.100 0.030 0.000 0.966 181 R CB 2.267 32.572 30.300 0.010 0.000 1.106 181 R HN 0.509 nan 8.270 nan 0.000 0.480 182 V N 2.618 122.557 119.914 0.042 0.000 2.577 182 V HA 0.427 4.599 4.120 0.087 0.000 0.303 182 V C -0.574 175.567 176.094 0.079 0.000 1.042 182 V CA -0.934 61.397 62.300 0.052 0.000 0.872 182 V CB 1.790 33.639 31.823 0.044 0.000 0.998 182 V HN 0.797 nan 8.190 nan 0.000 0.423 183 N N 1.463 120.223 118.700 0.100 0.000 2.525 183 N HA 0.658 5.450 4.740 0.087 0.000 0.270 183 N C -0.849 174.764 175.510 0.172 0.000 1.321 183 N CA -0.538 52.623 53.050 0.186 0.000 0.797 183 N CB 2.886 41.522 38.487 0.249 0.000 1.529 183 N HN 0.769 nan 8.380 nan 0.000 0.491 184 T N -2.234 112.475 114.554 0.258 0.000 2.885 184 T HA 0.672 5.074 4.350 0.087 0.000 0.285 184 T C -0.355 174.491 174.700 0.243 0.000 1.019 184 T CA -0.612 61.578 62.100 0.151 0.000 1.010 184 T CB 1.394 70.316 68.868 0.090 0.000 1.022 184 T HN 0.105 nan 8.240 nan 0.000 0.466 185 V N 2.870 122.797 119.914 0.022 0.000 2.555 185 V HA 0.434 4.606 4.120 0.087 0.000 0.302 185 V C -0.429 175.586 176.094 -0.133 0.000 1.038 185 V CA -0.830 61.537 62.300 0.112 0.000 0.887 185 V CB 1.502 33.388 31.823 0.105 0.000 0.991 185 V HN 0.966 nan 8.190 nan 0.000 0.434 186 H N 3.832 123.006 119.070 0.173 0.000 2.675 186 H HA 0.303 4.929 4.556 0.116 0.000 0.258 186 H C -2.705 172.668 175.328 0.076 0.000 1.271 186 H CA -1.757 54.377 56.048 0.143 0.000 1.462 186 H CB 1.620 31.527 29.762 0.241 0.000 1.467 186 H HN 0.420 nan 8.280 nan 0.000 0.501 187 P HA 0.030 nan 4.420 nan 0.000 0.271 187 P C 0.946 178.233 177.300 -0.023 0.000 1.216 187 P CA 0.042 63.176 63.100 0.057 0.000 0.776 187 P CB 1.171 32.901 31.700 0.049 0.000 0.881 188 G N 1.570 110.325 108.800 -0.075 0.000 2.514 188 G HA2 0.155 4.167 3.960 0.087 0.000 0.245 188 G HA3 0.155 4.167 3.960 0.087 0.000 0.245 188 G C -0.763 174.031 174.900 -0.177 0.000 1.488 188 G CA -0.522 44.426 45.100 -0.253 0.000 1.063 188 G HN 0.406 nan 8.290 nan 0.000 0.557 189 Y N -0.398 119.886 120.300 -0.027 0.000 2.425 189 Y HA 0.331 4.937 4.550 0.094 0.000 0.331 189 Y C 0.482 176.397 175.900 0.024 0.000 1.157 189 Y CA -0.361 57.738 58.100 -0.001 0.000 1.372 189 Y CB 0.819 39.291 38.460 0.021 0.000 1.253 189 Y HN -0.064 nan 8.280 nan 0.000 0.536 190 I N 3.646 124.334 120.570 0.198 0.000 2.533 190 I HA 0.181 4.404 4.170 0.087 0.000 0.290 190 I C -0.327 175.850 176.117 0.101 0.000 1.056 190 I CA -1.388 59.989 61.300 0.127 0.000 1.057 190 I CB 1.864 39.919 38.000 0.091 0.000 1.240 190 I HN 0.562 nan 8.210 nan 0.000 0.423 191 K N 5.023 125.476 120.400 0.089 0.000 2.383 191 K HA 0.390 4.762 4.320 0.087 0.000 0.286 191 K C -0.212 176.415 176.600 0.044 0.000 1.051 191 K CA 0.147 56.471 56.287 0.061 0.000 0.974 191 K CB 0.559 33.096 32.500 0.063 0.000 0.968 191 K HN 0.877 nan 8.250 nan 0.000 0.475 192 T N 1.111 115.684 114.554 0.031 0.000 2.865 192 T HA 0.342 4.744 4.350 0.087 0.000 0.294 192 T C -2.261 172.447 174.700 0.013 0.000 1.119 192 T CA -1.835 60.278 62.100 0.021 0.000 1.007 192 T CB 1.585 70.466 68.868 0.022 0.000 1.225 192 T HN 0.241 nan 8.240 nan 0.000 0.515 193 P HA -0.027 nan 4.420 nan 0.000 0.216 193 P C 1.660 178.961 177.300 0.002 0.000 1.150 193 P CA 0.931 64.032 63.100 0.003 0.000 0.843 193 P CB -0.046 31.654 31.700 -0.000 0.000 0.787 194 L N -1.467 119.758 121.223 0.005 0.000 2.093 194 L HA -0.136 4.256 4.340 0.087 0.000 0.208 194 L C 2.335 179.204 176.870 -0.003 0.000 1.085 194 L CA 1.227 56.069 54.840 0.003 0.000 0.755 194 L CB -0.903 41.161 42.059 0.008 0.000 0.904 194 L HN -0.121 nan 8.230 nan 0.000 0.435 195 V N -0.276 119.638 119.914 -0.001 0.000 2.343 195 V HA -0.284 3.888 4.120 0.087 0.000 0.247 195 V C 2.015 178.102 176.094 -0.012 0.000 1.051 195 V CA 1.816 64.109 62.300 -0.010 0.000 1.036 195 V CB -0.543 31.277 31.823 -0.004 0.000 0.654 195 V HN 0.440 nan 8.190 nan 0.000 0.451 196 D N 0.197 120.594 120.400 -0.005 0.000 2.221 196 D HA -0.147 4.545 4.640 0.087 0.000 0.204 196 D C 1.638 177.933 176.300 -0.009 0.000 0.982 196 D CA 1.199 55.196 54.000 -0.005 0.000 0.857 196 D CB -0.319 40.480 40.800 -0.001 0.000 0.934 196 D HN 0.445 nan 8.370 nan 0.000 0.475 197 D N -0.191 120.204 120.400 -0.009 0.000 2.363 197 D HA 0.027 4.719 4.640 0.087 0.000 0.220 197 D C 0.364 176.657 176.300 -0.012 0.000 0.994 197 D CA 0.172 54.166 54.000 -0.010 0.000 0.890 197 D CB 0.259 41.054 40.800 -0.008 0.000 0.906 197 D HN 0.237 nan 8.370 nan 0.000 0.530 198 L N 2.047 123.260 121.223 -0.017 0.000 2.297 198 L HA 0.324 4.716 4.340 0.087 0.000 0.277 198 L C -2.313 174.543 176.870 -0.023 0.000 1.040 198 L CA -1.909 52.918 54.840 -0.021 0.000 0.867 198 L CB 1.328 43.370 42.059 -0.028 0.000 1.244 198 L HN -0.376 nan 8.230 nan 0.000 0.433 199 P HA 0.054 nan 4.420 nan 0.000 0.262 199 P C 0.985 178.271 177.300 -0.022 0.000 1.182 199 P CA 0.675 63.765 63.100 -0.017 0.000 0.761 199 P CB 0.865 32.557 31.700 -0.013 0.000 0.795 200 G N 2.674 111.460 108.800 -0.023 0.000 2.205 200 G HA2 -0.348 3.664 3.960 0.087 0.000 0.261 200 G HA3 -0.348 3.664 3.960 0.087 0.000 0.261 200 G C 1.178 176.051 174.900 -0.045 0.000 0.980 200 G CA 0.527 45.611 45.100 -0.027 0.000 0.632 200 G HN 0.679 nan 8.290 nan 0.000 0.533 201 A N 0.406 123.193 122.820 -0.056 0.000 1.855 201 A HA 0.138 4.510 4.320 0.087 0.000 0.215 201 A C 1.998 179.508 177.584 -0.122 0.000 1.191 201 A CA 2.391 54.372 52.037 -0.094 0.000 0.613 201 A CB -0.490 18.457 19.000 -0.089 0.000 0.829 201 A HN 0.792 nan 8.150 nan 0.000 0.442 202 E N -0.245 119.907 120.200 -0.080 0.000 2.085 202 E HA -0.273 4.129 4.350 0.087 0.000 0.194 202 E C 2.012 178.583 176.600 -0.049 0.000 0.994 202 E CA 1.500 57.862 56.400 -0.063 0.000 0.801 202 E CB -0.200 29.490 29.700 -0.017 0.000 0.743 202 E HN 0.741 nan 8.360 nan 0.000 0.453 203 E N -0.138 120.041 120.200 -0.034 0.000 2.085 203 E HA -0.231 4.171 4.350 0.087 0.000 0.194 203 E C 1.936 178.518 176.600 -0.029 0.000 0.994 203 E CA 1.136 57.525 56.400 -0.018 0.000 0.801 203 E CB -0.195 29.497 29.700 -0.012 0.000 0.743 203 E HN 0.363 nan 8.360 nan 0.000 0.453 204 A N 0.792 123.579 122.820 -0.055 0.000 1.902 204 A HA -0.164 4.208 4.320 0.087 0.000 0.217 204 A C 2.077 179.621 177.584 -0.066 0.000 1.181 204 A CA 1.600 53.603 52.037 -0.057 0.000 0.623 204 A CB -0.297 18.662 19.000 -0.069 0.000 0.818 204 A HN 0.295 nan 8.150 nan 0.000 0.443 205 M N 0.010 119.514 119.600 -0.159 0.000 2.595 205 M HA 0.102 4.634 4.480 0.087 0.000 0.248 205 M C 1.511 177.843 176.300 0.053 0.000 1.119 205 M CA 0.738 55.936 55.300 -0.170 0.000 1.079 205 M CB -0.905 31.160 32.600 -0.892 0.000 1.472 205 M HN 0.315 nan 8.290 nan 0.000 0.501 206 S N -0.136 115.577 115.700 0.022 0.000 2.558 206 S HA 0.079 4.601 4.470 0.087 0.000 0.217 206 S C 0.848 175.475 174.600 0.046 0.000 0.975 206 S CA -0.026 58.207 58.200 0.056 0.000 0.912 206 S CB 0.147 63.383 63.200 0.060 0.000 0.776 206 S HN 0.425 nan 8.310 nan 0.000 0.526 207 Q N 1.594 121.413 119.800 0.033 0.000 2.395 207 Q HA 0.165 4.557 4.340 0.087 0.000 0.271 207 Q C 1.014 177.024 176.000 0.018 0.000 1.026 207 Q CA 0.089 55.906 55.803 0.022 0.000 0.900 207 Q CB 0.331 29.076 28.738 0.013 0.000 1.266 207 Q HN 0.149 nan 8.270 nan 0.000 0.430 208 R N 0.979 121.482 120.500 0.005 0.000 2.152 208 R HA -0.087 4.305 4.340 0.087 0.000 0.232 208 R C 1.865 178.143 176.300 -0.036 0.000 1.117 208 R CA 1.579 57.674 56.100 -0.009 0.000 0.981 208 R CB -0.966 29.329 30.300 -0.007 0.000 0.870 208 R HN 0.799 nan 8.270 nan 0.000 0.451 209 T N -1.181 113.352 114.554 -0.036 0.000 3.051 209 T HA 0.027 4.429 4.350 0.087 0.000 0.269 209 T C 1.489 176.119 174.700 -0.117 0.000 1.127 209 T CA 0.681 62.742 62.100 -0.065 0.000 1.107 209 T CB 0.181 69.026 68.868 -0.039 0.000 0.898 209 T HN -0.011 nan 8.240 nan 0.000 0.517 210 K N 1.229 121.585 120.400 -0.075 0.000 2.290 210 K HA 0.227 4.599 4.320 0.087 0.000 0.225 210 K C 0.621 177.163 176.600 -0.098 0.000 1.060 210 K CA 0.700 56.934 56.287 -0.088 0.000 0.903 210 K CB -0.394 32.223 32.500 0.195 0.000 1.158 210 K HN 0.209 nan 8.250 nan 0.000 0.460 211 T N 4.179 118.789 114.554 0.092 0.000 2.801 211 T HA 0.248 4.650 4.350 0.087 0.000 0.306 211 T C -2.233 172.466 174.700 -0.001 0.000 1.020 211 T CA -1.489 60.667 62.100 0.093 0.000 0.948 211 T CB 1.929 70.895 68.868 0.164 0.000 0.962 211 T HN -0.112 nan 8.240 nan 0.000 0.465 212 P HA -0.027 nan 4.420 nan 0.000 0.219 212 P C 1.508 178.791 177.300 -0.028 0.000 1.146 212 P CA 1.026 64.106 63.100 -0.033 0.000 0.808 212 P CB 0.020 31.698 31.700 -0.038 0.000 0.779 213 M N -2.461 117.101 119.600 -0.064 0.000 2.549 213 M HA 0.033 4.565 4.480 0.087 0.000 0.260 213 M C 1.290 177.569 176.300 -0.035 0.000 1.076 213 M CA 1.382 56.631 55.300 -0.085 0.000 1.090 213 M CB -0.826 31.622 32.600 -0.253 0.000 1.418 213 M HN 0.085 nan 8.290 nan 0.000 0.486 214 G N 1.464 110.246 108.800 -0.030 0.000 2.148 214 G HA2 -0.245 3.767 3.960 0.087 0.000 0.254 214 G HA3 -0.245 3.767 3.960 0.087 0.000 0.254 214 G C 0.025 174.999 174.900 0.123 0.000 0.981 214 G CA 0.587 45.718 45.100 0.052 0.000 0.670 214 G HN 0.736 nan 8.290 nan 0.000 0.528 215 H N -1.778 117.330 119.070 0.064 0.000 2.967 215 H HA 0.652 5.261 4.556 0.089 0.000 0.318 215 H C -0.089 175.296 175.328 0.095 0.000 1.375 215 H CA -0.680 55.407 56.048 0.064 0.000 1.132 215 H CB 1.100 30.892 29.762 0.049 0.000 1.848 215 H HN 0.649 nan 8.280 nan 0.000 0.524 216 I N -0.538 120.139 120.570 0.178 0.000 3.062 216 I HA 0.775 4.997 4.170 0.087 0.000 0.316 216 I C 0.529 176.789 176.117 0.239 0.000 1.041 216 I CA -0.886 60.507 61.300 0.155 0.000 1.069 216 I CB 1.561 39.664 38.000 0.173 0.000 1.300 216 I HN 0.651 nan 8.210 nan 0.000 0.518 217 G N 1.163 110.067 108.800 0.173 0.000 2.543 217 G HA2 0.501 4.513 3.960 0.087 0.000 0.290 217 G HA3 0.501 4.513 3.960 0.087 0.000 0.290 217 G C -0.939 174.047 174.900 0.143 0.000 1.310 217 G CA -0.604 44.598 45.100 0.169 0.000 1.025 217 G HN 0.925 nan 8.290 nan 0.000 0.502 218 E N -0.919 119.352 120.200 0.119 0.000 2.299 218 E HA 0.416 4.818 4.350 0.087 0.000 0.265 218 E C -2.358 174.280 176.600 0.063 0.000 0.911 218 E CA -1.872 54.578 56.400 0.084 0.000 0.789 218 E CB 2.493 32.239 29.700 0.077 0.000 1.246 218 E HN 0.070 nan 8.360 nan 0.000 0.427 219 P HA -0.166 nan 4.420 nan 0.000 0.216 219 P C 0.693 177.981 177.300 -0.021 0.000 1.150 219 P CA 1.187 64.291 63.100 0.007 0.000 0.843 219 P CB 0.098 31.792 31.700 -0.010 0.000 0.787 220 N N -0.696 117.985 118.700 -0.031 0.000 2.364 220 N HA -0.132 4.660 4.740 0.087 0.000 0.183 220 N C 1.197 176.700 175.510 -0.012 0.000 1.022 220 N CA 1.001 53.980 53.050 -0.119 0.000 0.883 220 N CB -0.835 37.588 38.487 -0.106 0.000 0.965 220 N HN 0.206 nan 8.380 nan 0.000 0.438 221 D N 0.612 121.074 120.400 0.103 0.000 2.149 221 D HA -0.111 4.581 4.640 0.087 0.000 0.198 221 D C 1.764 178.145 176.300 0.135 0.000 0.990 221 D CA 0.703 54.804 54.000 0.168 0.000 0.839 221 D CB 0.064 40.947 40.800 0.139 0.000 0.948 221 D HN 0.230 nan 8.370 nan 0.000 0.460 222 I N 0.927 121.539 120.570 0.071 0.000 2.584 222 I HA -0.040 4.183 4.170 0.087 0.000 0.255 222 I C 2.511 178.646 176.117 0.031 0.000 1.145 222 I CA 0.234 61.571 61.300 0.060 0.000 1.462 222 I CB -1.387 36.635 38.000 0.037 0.000 1.102 222 I HN -0.157 nan 8.210 nan 0.000 0.433 223 A N 0.525 123.314 122.820 -0.053 0.000 1.908 223 A HA -0.243 4.129 4.320 0.087 0.000 0.218 223 A C 2.279 179.859 177.584 -0.007 0.000 1.181 223 A CA 1.599 53.568 52.037 -0.114 0.000 0.627 223 A CB -1.113 17.728 19.000 -0.266 0.000 0.818 223 A HN 0.417 nan 8.150 nan 0.000 0.445 224 Y N -1.521 118.839 120.300 0.100 0.000 2.242 224 Y HA -0.123 4.478 4.550 0.085 0.000 0.291 224 Y C 2.243 178.220 175.900 0.129 0.000 1.137 224 Y CA 0.899 59.066 58.100 0.111 0.000 1.181 224 Y CB -0.156 38.351 38.460 0.079 0.000 0.989 224 Y HN 0.366 nan 8.280 nan 0.000 0.527 225 I N -0.620 120.108 120.570 0.263 0.000 2.394 225 I HA -0.263 3.959 4.170 0.087 0.000 0.251 225 I C 1.973 178.210 176.117 0.199 0.000 1.136 225 I CA 1.069 62.495 61.300 0.209 0.000 1.425 225 I CB -0.535 37.570 38.000 0.174 0.000 1.079 225 I HN 0.241 nan 8.210 nan 0.000 0.425 226 C N -0.846 118.571 119.300 0.194 0.000 2.440 226 C HA -0.083 4.429 4.460 0.087 0.000 0.278 226 C C 2.814 178.010 174.990 0.344 0.000 1.295 226 C CA 0.803 59.965 59.018 0.239 0.000 1.738 226 C CB -0.960 26.898 27.740 0.196 0.000 1.987 226 C HN 0.407 nan 8.230 nan 0.000 0.492 227 V N 0.223 120.354 119.914 0.362 0.000 2.287 227 V HA -0.276 3.896 4.120 0.087 0.000 0.248 227 V C 2.152 178.286 176.094 0.066 0.000 1.053 227 V CA 2.475 64.879 62.300 0.173 0.000 1.027 227 V CB -0.990 30.960 31.823 0.213 0.000 0.646 227 V HN 0.623 nan 8.190 nan 0.000 0.447 228 Y N 0.645 120.962 120.300 0.028 0.000 2.128 228 Y HA -0.249 4.351 4.550 0.084 0.000 0.284 228 Y C 2.174 178.024 175.900 -0.084 0.000 1.154 228 Y CA 1.842 59.925 58.100 -0.028 0.000 1.149 228 Y CB -0.383 38.061 38.460 -0.027 0.000 0.976 228 Y HN 0.163 nan 8.280 nan 0.000 0.505 229 L N -0.280 120.784 121.223 -0.265 0.000 2.201 229 L HA -0.119 4.273 4.340 0.087 0.000 0.212 229 L C 2.687 179.410 176.870 -0.245 0.000 1.105 229 L CA 0.938 55.553 54.840 -0.376 0.000 0.775 229 L CB -0.776 41.143 42.059 -0.233 0.000 0.913 229 L HN 0.370 nan 8.230 nan 0.000 0.440 230 A N -1.104 121.616 122.820 -0.167 0.000 2.016 230 A HA -0.049 4.323 4.320 0.087 0.000 0.217 230 A C 1.589 179.030 177.584 -0.238 0.000 1.162 230 A CA 0.620 52.538 52.037 -0.198 0.000 0.662 230 A CB -0.199 18.577 19.000 -0.372 0.000 0.812 230 A HN 0.317 nan 8.150 nan 0.000 0.450 231 S N -0.551 114.998 115.700 -0.251 0.000 2.603 231 S HA 0.118 4.640 4.470 0.087 0.000 0.268 231 S C 0.759 175.247 174.600 -0.187 0.000 1.317 231 S CA -0.215 57.863 58.200 -0.203 0.000 1.012 231 S CB 0.204 63.312 63.200 -0.153 0.000 0.926 231 S HN 0.540 nan 8.310 nan 0.000 0.539 232 N N 1.508 120.134 118.700 -0.124 0.000 2.573 232 N HA -0.049 4.743 4.740 0.087 0.000 0.187 232 N C 1.189 176.652 175.510 -0.079 0.000 1.107 232 N CA 0.480 53.478 53.050 -0.088 0.000 0.918 232 N CB 0.018 38.473 38.487 -0.053 0.000 0.966 232 N HN 0.676 nan 8.380 nan 0.000 0.448 233 E N 0.339 120.483 120.200 -0.093 0.000 2.209 233 E HA -0.133 4.269 4.350 0.087 0.000 0.196 233 E C 1.034 177.583 176.600 -0.085 0.000 0.993 233 E CA 1.140 57.518 56.400 -0.036 0.000 0.819 233 E CB 0.032 29.759 29.700 0.046 0.000 0.745 233 E HN 0.372 nan 8.360 nan 0.000 0.477 234 S N 0.492 115.999 115.700 -0.322 0.000 2.561 234 S HA 0.118 4.640 4.470 0.087 0.000 0.245 234 S C 1.177 175.711 174.600 -0.111 0.000 1.001 234 S CA -0.555 57.416 58.200 -0.381 0.000 1.002 234 S CB -0.001 62.613 63.200 -0.976 0.000 0.805 234 S HN 0.227 nan 8.310 nan 0.000 0.458 235 K N -0.103 120.286 120.400 -0.017 0.000 2.360 235 K HA -0.026 4.346 4.320 0.087 0.000 0.201 235 K C 0.972 177.674 176.600 0.169 0.000 1.046 235 K CA 0.876 57.191 56.287 0.047 0.000 0.945 235 K CB -0.381 32.146 32.500 0.045 0.000 0.750 235 K HN 0.429 nan 8.250 nan 0.000 0.464 236 F N 1.624 121.585 119.950 0.018 0.000 2.695 236 F HA 0.398 4.980 4.527 0.092 0.000 0.303 236 F C 0.062 175.909 175.800 0.079 0.000 1.091 236 F CA -1.373 56.655 58.000 0.047 0.000 1.300 236 F CB 0.494 39.527 39.000 0.055 0.000 1.071 236 F HN 0.012 nan 8.300 nan 0.000 0.578 237 A N 0.744 123.615 122.820 0.086 0.000 2.252 237 A HA 0.610 4.982 4.320 0.087 0.000 0.309 237 A C -0.132 177.483 177.584 0.051 0.000 1.285 237 A CA -0.016 52.079 52.037 0.097 0.000 0.900 237 A CB 0.296 19.450 19.000 0.257 0.000 1.157 237 A HN 0.190 nan 8.150 nan 0.000 0.536 238 T N 0.897 115.460 114.554 0.015 0.000 2.982 238 T HA 0.537 4.939 4.350 0.087 0.000 0.321 238 T C 0.595 175.312 174.700 0.028 0.000 1.229 238 T CA 0.797 62.914 62.100 0.028 0.000 1.044 238 T CB 0.952 69.811 68.868 -0.014 0.000 1.184 238 T HN 2.340 nan 8.240 nan 0.000 0.477 239 G N 2.268 111.104 108.800 0.060 0.000 2.143 239 G HA2 -0.189 3.823 3.960 0.087 0.000 0.248 239 G HA3 -0.189 3.823 3.960 0.087 0.000 0.248 239 G C 0.128 175.064 174.900 0.059 0.000 0.991 239 G CA 0.493 45.619 45.100 0.044 0.000 0.689 239 G HN 0.942 nan 8.290 nan 0.000 0.522 240 S N -0.612 115.166 115.700 0.130 0.000 2.648 240 S HA 0.689 5.211 4.470 0.087 0.000 0.305 240 S C -0.382 174.301 174.600 0.138 0.000 1.094 240 S CA -0.708 57.530 58.200 0.063 0.000 0.983 240 S CB 1.899 65.082 63.200 -0.028 0.000 1.101 240 S HN 0.366 nan 8.310 nan 0.000 0.514 241 E N 0.723 120.902 120.200 -0.035 0.000 2.158 241 E HA 0.460 4.862 4.350 0.087 0.000 0.271 241 E C -1.553 174.971 176.600 -0.127 0.000 0.911 241 E CA -0.179 56.321 56.400 0.166 0.000 0.767 241 E CB 0.958 30.764 29.700 0.178 0.000 1.120 241 E HN 0.350 nan 8.360 nan 0.000 0.405 242 F N 2.153 122.301 119.950 0.331 0.000 2.382 242 F HA 0.340 4.932 4.527 0.109 0.000 0.361 242 F C -0.460 175.476 175.800 0.227 0.000 1.109 242 F CA -0.970 57.159 58.000 0.216 0.000 1.031 242 F CB 1.082 40.202 39.000 0.200 0.000 1.234 242 F HN 0.153 nan 8.300 nan 0.000 0.445 243 V N 4.429 124.450 119.914 0.179 0.000 2.394 243 V HA 0.524 4.696 4.120 0.087 0.000 0.282 243 V C -0.373 175.773 176.094 0.087 0.000 1.031 243 V CA -0.742 61.617 62.300 0.099 0.000 0.881 243 V CB 1.780 33.517 31.823 -0.143 0.000 0.982 243 V HN 0.439 nan 8.190 nan 0.000 0.451 244 V N 4.791 124.764 119.914 0.097 0.000 2.443 244 V HA 0.402 4.574 4.120 0.087 0.000 0.272 244 V C -0.207 175.915 176.094 0.047 0.000 1.002 244 V CA -0.354 61.993 62.300 0.079 0.000 0.840 244 V CB 1.199 33.089 31.823 0.111 0.000 1.042 244 V HN 1.071 nan 8.190 nan 0.000 0.446 245 D N 1.977 122.389 120.400 0.020 0.000 2.530 245 D HA 0.179 4.871 4.640 0.087 0.000 0.253 245 D C 1.279 177.590 176.300 0.019 0.000 1.338 245 D CA 0.447 54.446 54.000 -0.002 0.000 0.806 245 D CB 0.603 41.384 40.800 -0.031 0.000 1.160 245 D HN 0.758 nan 8.370 nan 0.000 0.514 246 G N 0.342 109.147 108.800 0.008 0.000 2.168 246 G HA2 -0.070 3.942 3.960 0.087 0.000 0.257 246 G HA3 -0.070 3.942 3.960 0.087 0.000 0.257 246 G C 1.260 176.154 174.900 -0.009 0.000 0.997 246 G CA 0.788 45.875 45.100 -0.022 0.000 0.708 246 G HN 1.488 nan 8.290 nan 0.000 0.520 247 G N -1.921 106.883 108.800 0.006 0.000 2.175 247 G HA2 -0.281 3.731 3.960 0.087 0.000 0.244 247 G HA3 -0.281 3.731 3.960 0.087 0.000 0.244 247 G C 0.881 175.791 174.900 0.017 0.000 0.982 247 G CA 1.279 46.376 45.100 -0.004 0.000 0.641 247 G HN 1.465 nan 8.290 nan 0.000 0.527 248 Y N 1.967 122.220 120.300 -0.079 0.000 2.114 248 Y HA -0.208 4.389 4.550 0.078 0.000 0.282 248 Y C 3.069 178.922 175.900 -0.078 0.000 1.165 248 Y CA 3.414 61.467 58.100 -0.078 0.000 1.148 248 Y CB -0.014 38.368 38.460 -0.131 0.000 0.972 248 Y HN 0.500 nan 8.280 nan 0.000 0.504 249 T N -2.464 112.186 114.554 0.160 0.000 3.100 249 T HA 0.197 4.599 4.350 0.087 0.000 0.253 249 T C 1.725 176.398 174.700 -0.044 0.000 1.118 249 T CA 0.423 62.555 62.100 0.054 0.000 1.058 249 T CB -0.275 68.547 68.868 -0.078 0.000 0.953 249 T HN 0.351 nan 8.240 nan 0.000 0.515 250 A N 1.474 124.262 122.820 -0.053 0.000 2.119 250 A HA 0.141 4.513 4.320 0.087 0.000 0.217 250 A C 1.430 178.981 177.584 -0.055 0.000 1.153 250 A CA 0.324 52.324 52.037 -0.062 0.000 0.692 250 A CB -0.351 18.615 19.000 -0.056 0.000 0.799 250 A HN 0.843 nan 8.150 nan 0.000 0.458 251 Q N 0.000 119.761 119.800 -0.066 0.000 2.315 251 Q HA 0.000 4.392 4.340 0.087 0.000 0.214 251 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 251 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481