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 2zz1_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.158 176.094 0.107 0.000 1.182 11 V CA 0.000 62.383 62.300 0.138 0.000 1.235 11 V CB 0.000 31.943 31.823 0.201 0.000 1.184 12 M N 4.661 124.309 119.600 0.081 0.000 2.269 12 M HA 0.370 4.852 4.480 0.002 0.000 0.350 12 M C 0.970 177.318 176.300 0.081 0.000 1.429 12 M CA 1.193 56.534 55.300 0.069 0.000 1.063 12 M CB -0.335 32.297 32.600 0.054 0.000 1.841 12 M HN 1.011 nan 8.290 nan 0.000 0.455 13 N N 3.496 122.242 118.700 0.076 0.000 2.778 13 N HA -0.238 4.504 4.740 0.002 0.000 0.249 13 N C -0.516 175.036 175.510 0.071 0.000 1.069 13 N CA 1.439 54.534 53.050 0.075 0.000 0.831 13 N CB -0.962 37.581 38.487 0.094 0.000 1.142 13 N HN 0.950 nan 8.380 nan 0.000 0.573 14 R N -2.441 118.111 120.500 0.086 0.000 3.770 14 R HA -0.210 4.132 4.340 0.002 0.000 0.305 14 R C -0.460 175.882 176.300 0.069 0.000 1.184 14 R CA 1.094 57.249 56.100 0.090 0.000 0.823 14 R CB -1.619 28.721 30.300 0.067 0.000 1.285 14 R HN 0.295 nan 8.270 nan 0.000 0.499 15 L N 0.853 122.119 121.223 0.072 0.000 2.376 15 L HA 0.566 4.908 4.340 0.002 0.000 0.275 15 L C -0.596 176.309 176.870 0.059 0.000 0.987 15 L CA -0.626 54.246 54.840 0.053 0.000 0.828 15 L CB 1.631 43.719 42.059 0.048 0.000 1.249 15 L HN 0.095 nan 8.230 nan 0.000 0.409 16 I N 5.455 126.050 120.570 0.042 0.000 2.378 16 I HA 0.317 4.489 4.170 0.002 0.000 0.291 16 I C -0.694 175.439 176.117 0.026 0.000 0.992 16 I CA -0.876 60.444 61.300 0.033 0.000 1.154 16 I CB 1.812 39.819 38.000 0.011 0.000 1.315 16 I HN 0.487 nan 8.210 nan 0.000 0.448 17 L N 7.089 128.333 121.223 0.036 0.000 2.319 17 L HA 0.501 4.843 4.340 0.002 0.000 0.280 17 L C 0.324 177.224 176.870 0.050 0.000 1.099 17 L CA 0.133 55.005 54.840 0.053 0.000 0.828 17 L CB 0.948 43.043 42.059 0.059 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.311 129.179 122.820 0.080 0.000 2.527 18 A HA 0.427 4.748 4.320 0.002 0.000 0.313 18 A C 0.014 177.677 177.584 0.131 0.000 1.410 18 A CA -0.495 51.590 52.037 0.080 0.000 1.060 18 A CB -0.405 18.652 19.000 0.094 0.000 1.137 18 A HN 0.754 nan 8.150 nan 0.000 0.542 19 M N 3.122 122.729 119.600 0.011 0.000 2.664 19 M HA 0.246 4.727 4.480 0.002 0.000 0.332 19 M C -0.704 175.472 176.300 -0.206 0.000 1.354 19 M CA -0.757 54.495 55.300 -0.080 0.000 1.399 19 M CB -0.427 32.154 32.600 -0.032 0.000 1.224 19 M HN 0.493 nan 8.290 nan 0.000 0.479 20 D N 3.646 123.819 120.400 -0.379 0.000 2.424 20 D HA 0.177 4.819 4.640 0.002 0.000 0.220 20 D C 0.120 176.132 176.300 -0.480 0.000 1.150 20 D CA 0.142 53.955 54.000 -0.311 0.000 0.831 20 D CB 0.125 40.894 40.800 -0.052 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.251 121.081 121.223 -0.656 0.000 2.473 21 L HA 0.162 4.504 4.340 0.002 0.000 0.268 21 L C 1.733 178.505 176.870 -0.163 0.000 1.215 21 L CA 0.127 54.747 54.840 -0.366 0.000 0.823 21 L CB 0.719 42.611 42.059 -0.277 0.000 1.099 21 L HN -0.193 nan 8.230 nan 0.000 0.483 22 M N 0.907 120.456 119.600 -0.085 0.000 2.367 22 M HA 0.096 4.578 4.480 0.002 0.000 0.256 22 M C -0.214 176.079 176.300 -0.012 0.000 1.091 22 M CA -0.001 55.275 55.300 -0.040 0.000 1.049 22 M CB 0.163 32.748 32.600 -0.025 0.000 1.406 22 M HN 0.715 nan 8.290 nan 0.000 0.498 23 N N -0.495 118.204 118.700 -0.003 0.000 2.370 23 N HA 0.295 5.036 4.740 0.002 0.000 0.303 23 N C 0.278 175.817 175.510 0.047 0.000 1.103 23 N CA -0.841 52.221 53.050 0.021 0.000 0.848 23 N CB 1.198 39.698 38.487 0.021 0.000 1.235 23 N HN -0.062 nan 8.380 nan 0.000 0.496 24 R N 0.689 121.229 120.500 0.066 0.000 2.081 24 R HA -0.153 4.188 4.340 0.002 0.000 0.235 24 R C 0.207 176.576 176.300 0.114 0.000 1.131 24 R CA 1.742 57.910 56.100 0.113 0.000 0.960 24 R CB -0.236 30.124 30.300 0.101 0.000 0.856 24 R HN 0.688 nan 8.270 nan 0.000 0.436 25 D N 0.543 120.987 120.400 0.074 0.000 2.117 25 D HA -0.137 4.504 4.640 0.002 0.000 0.198 25 D C 1.387 177.728 176.300 0.067 0.000 0.982 25 D CA 1.184 55.222 54.000 0.064 0.000 0.828 25 D CB -0.293 40.533 40.800 0.044 0.000 0.967 25 D HN 0.282 nan 8.370 nan 0.000 0.464 26 D N 0.542 120.977 120.400 0.059 0.000 2.117 26 D HA -0.051 4.590 4.640 0.002 0.000 0.198 26 D C 2.031 178.372 176.300 0.068 0.000 0.982 26 D CA 1.059 55.091 54.000 0.053 0.000 0.828 26 D CB -0.242 40.579 40.800 0.035 0.000 0.967 26 D HN 0.117 nan 8.370 nan 0.000 0.464 27 A N 0.733 123.612 122.820 0.097 0.000 1.898 27 A HA -0.096 4.225 4.320 0.002 0.000 0.216 27 A C 2.383 180.100 177.584 0.222 0.000 1.181 27 A CA 0.822 52.963 52.037 0.174 0.000 0.620 27 A CB -0.746 18.403 19.000 0.248 0.000 0.819 27 A HN 0.182 nan 8.150 nan 0.000 0.442 28 L N -1.044 120.292 121.223 0.188 0.000 2.046 28 L HA -0.176 4.165 4.340 0.002 0.000 0.208 28 L C 2.802 179.735 176.870 0.105 0.000 1.077 28 L CA 1.727 56.647 54.840 0.133 0.000 0.747 28 L CB -0.469 41.654 42.059 0.107 0.000 0.896 28 L HN 0.484 nan 8.230 nan 0.000 0.432 29 R N 0.098 120.643 120.500 0.075 0.000 2.070 29 R HA -0.154 4.188 4.340 0.002 0.000 0.233 29 R C 2.202 178.515 176.300 0.023 0.000 1.137 29 R CA 1.856 57.987 56.100 0.052 0.000 0.945 29 R CB -0.262 30.068 30.300 0.049 0.000 0.845 29 R HN 0.139 nan 8.270 nan 0.000 0.430 30 V N 0.608 120.538 119.914 0.025 0.000 2.358 30 V HA -0.209 3.913 4.120 0.002 0.000 0.246 30 V C 2.283 178.342 176.094 -0.058 0.000 1.047 30 V CA 2.287 64.599 62.300 0.020 0.000 1.035 30 V CB -0.588 31.277 31.823 0.070 0.000 0.658 30 V HN 0.498 nan 8.190 nan 0.000 0.452 31 T N 0.485 114.946 114.554 -0.155 0.000 2.720 31 T HA -0.137 4.214 4.350 0.002 0.000 0.268 31 T C 1.917 176.231 174.700 -0.643 0.000 1.037 31 T CA 1.610 63.440 62.100 -0.450 0.000 1.144 31 T CB -0.673 67.761 68.868 -0.724 0.000 0.864 31 T HN 0.619 nan 8.240 nan 0.000 0.444 32 G N 1.103 109.634 108.800 -0.448 0.000 2.422 32 G HA2 -0.172 3.790 3.960 0.002 0.000 0.218 32 G HA3 -0.172 3.790 3.960 0.002 0.000 0.218 32 G C 1.436 176.296 174.900 -0.065 0.000 1.146 32 G CA 0.550 45.579 45.100 -0.119 0.000 0.769 32 G HN 0.518 nan 8.290 nan 0.000 0.547 33 E N -0.234 119.941 120.200 -0.041 0.000 2.204 33 E HA -0.048 4.303 4.350 0.002 0.000 0.194 33 E C 2.455 179.083 176.600 0.047 0.000 0.989 33 E CA 1.165 57.573 56.400 0.014 0.000 0.824 33 E CB 0.056 29.777 29.700 0.036 0.000 0.756 33 E HN 0.497 nan 8.360 nan 0.000 0.477 34 V N -1.359 118.568 119.914 0.021 0.000 3.578 34 V HA 0.244 4.365 4.120 0.002 0.000 0.290 34 V C 1.730 177.854 176.094 0.051 0.000 1.376 34 V CA -0.049 62.334 62.300 0.138 0.000 1.083 34 V CB 0.433 32.328 31.823 0.121 0.000 0.911 34 V HN -0.040 nan 8.190 nan 0.000 0.433 35 R N 3.028 123.477 120.500 -0.085 0.000 2.152 35 R HA -0.145 4.196 4.340 0.002 0.000 0.232 35 R C 2.075 178.305 176.300 -0.116 0.000 1.117 35 R CA 2.119 58.152 56.100 -0.112 0.000 0.981 35 R CB -0.677 29.556 30.300 -0.113 0.000 0.870 35 R HN 0.850 nan 8.270 nan 0.000 0.451 36 E N -1.362 118.694 120.200 -0.239 0.000 2.347 36 E HA -0.200 4.151 4.350 0.002 0.000 0.196 36 E C 0.821 177.160 176.600 -0.435 0.000 1.008 36 E CA 1.072 57.245 56.400 -0.377 0.000 0.852 36 E CB -0.252 29.127 29.700 -0.535 0.000 0.783 36 E HN 0.574 nan 8.360 nan 0.000 0.505 37 Y N 0.605 120.900 120.300 -0.008 0.000 2.507 37 Y HA 0.376 4.927 4.550 0.002 0.000 0.263 37 Y C 0.888 176.789 175.900 0.002 0.000 1.093 37 Y CA -0.272 57.827 58.100 -0.002 0.000 1.285 37 Y CB 0.872 39.329 38.460 -0.006 0.000 1.115 37 Y HN -0.073 nan 8.280 nan 0.000 0.533 38 I N 0.885 121.515 120.570 0.100 0.000 2.571 38 I HA 0.154 4.326 4.170 0.002 0.000 0.289 38 I C -0.723 175.415 176.117 0.036 0.000 1.115 38 I CA -0.577 60.767 61.300 0.073 0.000 1.045 38 I CB 2.028 40.070 38.000 0.070 0.000 1.238 38 I HN 0.020 nan 8.210 nan 0.000 0.424 39 D N 2.194 122.623 120.400 0.048 0.000 2.433 39 D HA 0.075 4.716 4.640 0.002 0.000 0.211 39 D C -0.025 176.314 176.300 0.064 0.000 1.114 39 D CA 0.076 54.106 54.000 0.050 0.000 0.837 39 D CB 0.719 41.547 40.800 0.046 0.000 0.984 39 D HN 0.309 nan 8.370 nan 0.000 0.505 40 T N 0.317 114.909 114.554 0.062 0.000 2.881 40 T HA 0.511 4.863 4.350 0.002 0.000 0.291 40 T C -0.777 173.952 174.700 0.048 0.000 0.990 40 T CA -0.571 61.566 62.100 0.061 0.000 0.976 40 T CB 2.319 71.230 68.868 0.071 0.000 0.970 40 T HN -0.139 nan 8.240 nan 0.000 0.438 41 V N 3.481 123.425 119.914 0.050 0.000 2.487 41 V HA 0.495 4.617 4.120 0.002 0.000 0.298 41 V C 0.015 176.090 176.094 -0.031 0.000 1.028 41 V CA -1.029 61.295 62.300 0.040 0.000 0.860 41 V CB 1.976 33.879 31.823 0.135 0.000 0.991 41 V HN 0.732 nan 8.190 nan 0.000 0.427 42 K N 5.141 125.503 120.400 -0.063 0.000 2.262 42 K HA 0.598 4.919 4.320 0.002 0.000 0.282 42 K C -1.055 175.460 176.600 -0.142 0.000 1.066 42 K CA -0.348 55.863 56.287 -0.128 0.000 0.901 42 K CB 0.642 33.070 32.500 -0.120 0.000 1.089 42 K HN 0.628 nan 8.250 nan 0.000 0.476 43 I N 3.669 124.118 120.570 -0.202 0.000 2.378 43 I HA 0.358 4.529 4.170 0.002 0.000 0.291 43 I C 0.572 176.594 176.117 -0.157 0.000 0.992 43 I CA -0.683 60.489 61.300 -0.213 0.000 1.154 43 I CB 1.939 39.763 38.000 -0.293 0.000 1.315 43 I HN 0.770 nan 8.210 nan 0.000 0.448 44 G N 3.536 112.294 108.800 -0.069 0.000 3.016 44 G HA2 0.321 4.282 3.960 0.002 0.000 0.270 44 G HA3 0.321 4.282 3.960 0.002 0.000 0.270 44 G C 0.101 175.050 174.900 0.081 0.000 1.352 44 G CA -0.268 44.836 45.100 0.006 0.000 1.060 44 G HN 0.587 nan 8.290 nan 0.000 0.538 45 Y N 0.362 120.715 120.300 0.088 0.000 2.293 45 Y HA -0.054 4.497 4.550 0.002 0.000 0.291 45 Y C 0.077 175.944 175.900 -0.055 0.000 1.137 45 Y CA 1.014 59.077 58.100 -0.063 0.000 1.202 45 Y CB -0.537 37.841 38.460 -0.137 0.000 0.990 45 Y HN 0.316 nan 8.280 nan 0.000 0.537 46 P HA -0.229 nan 4.420 nan 0.000 0.216 46 P C 1.558 178.862 177.300 0.008 0.000 1.153 46 P CA 1.341 64.462 63.100 0.035 0.000 0.858 46 P CB 0.018 31.722 31.700 0.007 0.000 0.789 47 L N -1.085 120.132 121.223 -0.010 0.000 2.102 47 L HA -0.034 4.308 4.340 0.002 0.000 0.202 47 L C 2.190 179.059 176.870 -0.002 0.000 1.076 47 L CA 1.594 56.413 54.840 -0.035 0.000 0.761 47 L CB -1.136 40.861 42.059 -0.103 0.000 0.921 47 L HN -0.223 nan 8.230 nan 0.000 0.444 48 V N 0.000 119.936 119.914 0.037 0.000 2.343 48 V HA -0.285 3.836 4.120 0.002 0.000 0.247 48 V C 2.488 178.605 176.094 0.038 0.000 1.051 48 V CA 1.951 64.289 62.300 0.063 0.000 1.036 48 V CB -0.531 31.379 31.823 0.144 0.000 0.654 48 V HN 0.415 nan 8.190 nan 0.000 0.451 49 L N -0.698 120.545 121.223 0.034 0.000 2.376 49 L HA -0.041 4.301 4.340 0.002 0.000 0.219 49 L C 2.283 179.142 176.870 -0.019 0.000 1.133 49 L CA 0.863 55.689 54.840 -0.023 0.000 0.816 49 L CB -0.318 41.702 42.059 -0.066 0.000 0.933 49 L HN 0.292 nan 8.230 nan 0.000 0.449 50 S N -1.028 114.669 115.700 -0.004 0.000 2.456 50 S HA 0.031 4.503 4.470 0.002 0.000 0.224 50 S C 1.501 176.103 174.600 0.004 0.000 1.035 50 S CA 0.479 58.677 58.200 -0.004 0.000 0.940 50 S CB 0.313 63.511 63.200 -0.004 0.000 0.799 50 S HN 0.342 nan 8.310 nan 0.000 0.508 51 E N 0.246 120.452 120.200 0.011 0.000 2.572 51 E HA 0.341 4.692 4.350 0.002 0.000 0.220 51 E C 0.676 177.291 176.600 0.025 0.000 0.945 51 E CA 0.244 56.657 56.400 0.022 0.000 1.070 51 E CB 1.145 30.866 29.700 0.035 0.000 1.090 51 E HN 0.392 nan 8.360 nan 0.000 0.506 52 G N 1.795 110.607 108.800 0.021 0.000 2.675 52 G HA2 -0.203 3.759 3.960 0.002 0.000 0.686 52 G HA3 -0.203 3.759 3.960 0.002 0.000 0.686 52 G C 0.613 175.538 174.900 0.042 0.000 1.215 52 G CA -0.203 44.913 45.100 0.026 0.000 0.777 52 G HN -0.082 nan 8.290 nan 0.000 0.638 53 M N 0.408 120.039 119.600 0.051 0.000 2.346 53 M HA -0.052 4.429 4.480 0.002 0.000 0.263 53 M C 1.830 178.170 176.300 0.066 0.000 1.064 53 M CA 1.715 57.062 55.300 0.077 0.000 1.083 53 M CB -0.867 31.783 32.600 0.084 0.000 1.399 53 M HN 0.619 nan 8.290 nan 0.000 0.435 54 D N 0.283 120.716 120.400 0.055 0.000 2.309 54 D HA -0.092 4.550 4.640 0.002 0.000 0.212 54 D C 1.793 178.137 176.300 0.074 0.000 0.968 54 D CA 0.588 54.623 54.000 0.058 0.000 0.882 54 D CB -0.276 40.552 40.800 0.048 0.000 0.918 54 D HN 0.314 nan 8.370 nan 0.000 0.503 55 I N 0.485 121.098 120.570 0.071 0.000 2.454 55 I HA -0.198 3.973 4.170 0.002 0.000 0.254 55 I C 1.944 178.118 176.117 0.095 0.000 1.156 55 I CA 0.748 62.108 61.300 0.100 0.000 1.433 55 I CB 0.090 38.114 38.000 0.040 0.000 1.082 55 I HN -0.052 nan 8.210 nan 0.000 0.432 56 I N 0.115 120.709 120.570 0.040 0.000 2.142 56 I HA -0.286 3.885 4.170 0.002 0.000 0.240 56 I C 2.561 178.746 176.117 0.114 0.000 1.078 56 I CA 1.412 62.731 61.300 0.031 0.000 1.343 56 I CB -0.608 37.401 38.000 0.014 0.000 1.046 56 I HN 0.242 nan 8.210 nan 0.000 0.405 57 A N -0.024 122.854 122.820 0.097 0.000 1.969 57 A HA -0.235 4.086 4.320 0.002 0.000 0.218 57 A C 2.273 179.917 177.584 0.100 0.000 1.169 57 A CA 1.652 53.742 52.037 0.089 0.000 0.635 57 A CB -0.589 18.449 19.000 0.063 0.000 0.810 57 A HN 0.498 nan 8.150 nan 0.000 0.445 58 E N -1.104 119.172 120.200 0.127 0.000 2.058 58 E HA -0.206 4.145 4.350 0.002 0.000 0.194 58 E C 1.627 178.290 176.600 0.105 0.000 0.997 58 E CA 1.393 57.853 56.400 0.101 0.000 0.801 58 E CB -0.251 29.529 29.700 0.133 0.000 0.746 58 E HN 0.543 nan 8.360 nan 0.000 0.450 59 F N 0.908 120.871 119.950 0.021 0.000 2.102 59 F HA -0.074 4.455 4.527 0.002 0.000 0.298 59 F C 2.675 178.538 175.800 0.103 0.000 1.105 59 F CA 1.464 59.542 58.000 0.129 0.000 1.239 59 F CB -0.406 38.733 39.000 0.232 0.000 0.991 59 F HN -0.033 nan 8.300 nan 0.000 0.474 60 R N 0.491 121.154 120.500 0.272 0.000 2.105 60 R HA -0.199 4.142 4.340 0.002 0.000 0.239 60 R C 2.392 178.735 176.300 0.072 0.000 1.135 60 R CA 1.747 57.947 56.100 0.166 0.000 0.967 60 R CB -0.217 30.155 30.300 0.120 0.000 0.861 60 R HN 0.211 nan 8.270 nan 0.000 0.442 61 K N 0.727 121.134 120.400 0.012 0.000 2.007 61 K HA -0.176 4.145 4.320 0.002 0.000 0.206 61 K C 2.123 178.638 176.600 -0.142 0.000 1.047 61 K CA 1.603 57.861 56.287 -0.048 0.000 0.937 61 K CB -0.061 32.410 32.500 -0.047 0.000 0.718 61 K HN 0.217 nan 8.250 nan 0.000 0.438 62 R N -0.936 119.376 120.500 -0.313 0.000 2.153 62 R HA -0.014 4.328 4.340 0.002 0.000 0.218 62 R C 1.444 177.378 176.300 -0.610 0.000 1.072 62 R CA 1.320 57.086 56.100 -0.556 0.000 0.990 62 R CB -0.295 29.523 30.300 -0.802 0.000 0.889 62 R HN 0.184 nan 8.270 nan 0.000 0.452 63 F N 0.279 120.181 119.950 -0.080 0.000 2.720 63 F HA 0.423 4.952 4.527 0.003 0.000 0.301 63 F C 1.308 177.095 175.800 -0.022 0.000 1.103 63 F CA 0.012 57.970 58.000 -0.069 0.000 1.291 63 F CB 0.935 39.877 39.000 -0.097 0.000 1.086 63 F HN 0.231 nan 8.300 nan 0.000 0.592 64 G N 1.606 110.475 108.800 0.114 0.000 2.283 64 G HA2 -0.336 3.625 3.960 0.002 0.000 0.280 64 G HA3 -0.336 3.625 3.960 0.002 0.000 0.280 64 G C 0.213 175.176 174.900 0.105 0.000 1.029 64 G CA 0.211 45.360 45.100 0.082 0.000 0.840 64 G HN 0.520 nan 8.290 nan 0.000 0.505 65 C N -1.369 118.024 119.300 0.155 0.000 2.335 65 C HA 0.933 5.395 4.460 0.002 0.000 0.363 65 C C 0.844 175.903 174.990 0.115 0.000 1.198 65 C CA -2.047 57.053 59.018 0.136 0.000 2.279 65 C CB 1.484 29.329 27.740 0.174 0.000 2.334 65 C HN 0.489 nan 8.230 nan 0.000 0.559 66 R N 1.176 121.727 120.500 0.086 0.000 2.490 66 R HA 0.539 4.880 4.340 0.002 0.000 0.278 66 R C -0.485 175.856 176.300 0.068 0.000 1.069 66 R CA -0.348 55.794 56.100 0.069 0.000 1.080 66 R CB 0.748 31.081 30.300 0.055 0.000 1.030 66 R HN 0.679 nan 8.270 nan 0.000 0.491 67 I N 4.515 125.114 120.570 0.047 0.000 2.389 67 I HA 0.359 4.531 4.170 0.002 0.000 0.288 67 I C 0.357 176.442 176.117 -0.053 0.000 0.999 67 I CA -0.744 60.558 61.300 0.003 0.000 1.129 67 I CB 1.459 39.463 38.000 0.007 0.000 1.288 67 I HN 0.407 nan 8.210 nan 0.000 0.444 68 I N 5.126 125.623 120.570 -0.123 0.000 2.315 68 I HA 0.370 4.541 4.170 0.002 0.000 0.291 68 I C 0.679 176.606 176.117 -0.317 0.000 1.006 68 I CA -0.567 60.604 61.300 -0.214 0.000 1.265 68 I CB 1.625 39.431 38.000 -0.323 0.000 1.387 68 I HN 0.624 nan 8.210 nan 0.000 0.475 69 A N 4.761 127.315 122.820 -0.442 0.000 2.343 69 A HA 0.161 4.482 4.320 0.002 0.000 0.305 69 A C -0.069 177.033 177.584 -0.803 0.000 1.308 69 A CA -0.331 51.184 52.037 -0.871 0.000 0.949 69 A CB -0.098 18.084 19.000 -1.363 0.000 1.148 69 A HN 0.686 nan 8.150 nan 0.000 0.545 70 D N 2.990 123.064 120.400 -0.543 0.000 2.517 70 D HA 0.211 4.853 4.640 0.002 0.000 0.220 70 D C 0.006 176.224 176.300 -0.137 0.000 1.158 70 D CA 0.000 53.825 54.000 -0.292 0.000 0.992 70 D CB -0.580 40.110 40.800 -0.183 0.000 1.058 70 D HN 0.541 nan 8.370 nan 0.000 0.516 71 F N 1.500 121.219 119.950 -0.383 0.000 2.678 71 F HA 0.106 4.635 4.527 0.002 0.000 0.305 71 F C 1.042 176.788 175.800 -0.090 0.000 1.090 71 F CA -0.872 56.819 58.000 -0.514 0.000 1.272 71 F CB 0.418 39.132 39.000 -0.476 0.000 1.060 71 F HN -0.005 nan 8.300 nan 0.000 0.576 72 K N 1.297 121.743 120.400 0.077 0.000 3.156 72 K HA -0.178 4.143 4.320 0.002 0.000 0.266 72 K C -0.420 176.318 176.600 0.229 0.000 0.966 72 K CA 0.066 56.388 56.287 0.059 0.000 0.719 72 K CB -2.162 30.407 32.500 0.115 0.000 1.333 72 K HN 0.073 nan 8.250 nan 0.000 0.468 73 V N 0.316 120.340 119.914 0.184 0.000 2.540 73 V HA 0.168 4.290 4.120 0.002 0.000 0.297 73 V C 1.212 177.438 176.094 0.220 0.000 1.024 73 V CA 1.015 63.434 62.300 0.199 0.000 1.105 73 V CB 1.161 33.070 31.823 0.143 0.000 0.938 73 V HN 0.527 nan 8.190 nan 0.000 0.482 74 A N 3.687 126.622 122.820 0.191 0.000 3.165 74 A HA 0.407 4.729 4.320 0.002 0.000 0.212 74 A C -0.234 177.409 177.584 0.098 0.000 0.935 74 A CA -0.405 51.733 52.037 0.169 0.000 1.100 74 A CB 0.021 19.128 19.000 0.178 0.000 1.260 74 A HN 0.718 nan 8.150 nan 0.000 0.532 75 D N 0.006 120.458 120.400 0.086 0.000 2.650 75 D HA 0.535 5.176 4.640 0.002 0.000 0.255 75 D C 0.486 176.815 176.300 0.048 0.000 1.135 75 D CA -0.359 53.674 54.000 0.055 0.000 1.099 75 D CB 1.565 42.392 40.800 0.045 0.000 1.273 75 D HN 0.472 nan 8.370 nan 0.000 0.628 76 I N -1.832 118.758 120.570 0.034 0.000 3.004 76 I HA 0.220 4.392 4.170 0.002 0.000 0.287 76 I C -1.807 174.330 176.117 0.033 0.000 1.144 76 I CA -1.300 60.017 61.300 0.028 0.000 1.353 76 I CB 0.434 38.445 38.000 0.018 0.000 1.417 76 I HN 0.108 nan 8.210 nan 0.000 0.602 77 P HA -0.161 nan 4.420 nan 0.000 0.215 77 P C 1.110 178.429 177.300 0.033 0.000 1.157 77 P CA 1.631 64.751 63.100 0.033 0.000 0.874 77 P CB 0.111 31.827 31.700 0.028 0.000 0.790 78 E N -1.375 118.840 120.200 0.026 0.000 2.110 78 E HA -0.115 4.237 4.350 0.002 0.000 0.193 78 E C 1.962 178.578 176.600 0.026 0.000 0.988 78 E CA 1.561 57.976 56.400 0.024 0.000 0.804 78 E CB -1.171 28.539 29.700 0.018 0.000 0.745 78 E HN 0.225 nan 8.360 nan 0.000 0.458 79 T N 0.562 115.131 114.554 0.025 0.000 2.896 79 T HA -0.036 4.315 4.350 0.002 0.000 0.263 79 T C 1.451 176.172 174.700 0.035 0.000 1.050 79 T CA 0.856 62.971 62.100 0.024 0.000 1.140 79 T CB -0.199 68.680 68.868 0.019 0.000 0.877 79 T HN 0.064 nan 8.240 nan 0.000 0.457 80 N N 1.407 120.133 118.700 0.043 0.000 2.104 80 N HA -0.116 4.626 4.740 0.002 0.000 0.190 80 N C 1.794 177.334 175.510 0.049 0.000 1.024 80 N CA 1.123 54.205 53.050 0.054 0.000 0.853 80 N CB -0.327 38.197 38.487 0.061 0.000 1.008 80 N HN 0.586 nan 8.380 nan 0.000 0.424 81 E N 0.947 121.176 120.200 0.048 0.000 2.085 81 E HA -0.193 4.159 4.350 0.002 0.000 0.194 81 E C 1.417 178.045 176.600 0.047 0.000 0.994 81 E CA 1.198 57.631 56.400 0.054 0.000 0.801 81 E CB 0.089 29.818 29.700 0.049 0.000 0.743 81 E HN 0.317 nan 8.360 nan 0.000 0.453 82 K N 0.193 120.615 120.400 0.037 0.000 2.057 82 K HA -0.103 4.218 4.320 0.002 0.000 0.207 82 K C 2.249 178.865 176.600 0.027 0.000 1.049 82 K CA 1.471 57.777 56.287 0.032 0.000 0.931 82 K CB -0.134 32.380 32.500 0.024 0.000 0.714 82 K HN 0.223 nan 8.250 nan 0.000 0.440 83 I N 0.808 121.396 120.570 0.030 0.000 2.226 83 I HA -0.352 3.820 4.170 0.002 0.000 0.245 83 I C 2.369 178.480 176.117 -0.009 0.000 1.100 83 I CA 0.963 62.288 61.300 0.041 0.000 1.374 83 I CB -0.357 37.688 38.000 0.076 0.000 1.057 83 I HN 0.264 nan 8.210 nan 0.000 0.413 84 C N 0.144 119.412 119.300 -0.054 0.000 2.429 84 C HA -0.143 4.319 4.460 0.002 0.000 0.277 84 C C 2.957 177.821 174.990 -0.209 0.000 1.262 84 C CA 0.764 59.637 59.018 -0.241 0.000 1.733 84 C CB -1.160 26.536 27.740 -0.074 0.000 2.010 84 C HN 0.445 nan 8.230 nan 0.000 0.483 85 R N 1.067 121.572 120.500 0.009 0.000 2.073 85 R HA -0.124 4.218 4.340 0.002 0.000 0.234 85 R C 2.247 178.581 176.300 0.057 0.000 1.134 85 R CA 1.761 57.916 56.100 0.091 0.000 0.952 85 R CB -0.400 29.952 30.300 0.087 0.000 0.850 85 R HN 0.484 nan 8.270 nan 0.000 0.433 86 A N -0.420 122.416 122.820 0.026 0.000 1.933 86 A HA -0.125 4.196 4.320 0.002 0.000 0.218 86 A C 2.113 179.719 177.584 0.038 0.000 1.175 86 A CA 1.972 54.033 52.037 0.041 0.000 0.628 86 A CB -0.683 18.343 19.000 0.044 0.000 0.814 86 A HN 0.442 nan 8.150 nan 0.000 0.444 87 T N -0.586 113.941 114.554 -0.045 0.000 2.812 87 T HA -0.028 4.323 4.350 0.002 0.000 0.264 87 T C 1.446 176.085 174.700 -0.102 0.000 1.042 87 T CA 1.390 63.432 62.100 -0.097 0.000 1.140 87 T CB -0.365 68.334 68.868 -0.281 0.000 0.870 87 T HN 0.405 nan 8.240 nan 0.000 0.445 88 F N 1.650 121.621 119.950 0.035 0.000 2.259 88 F HA 0.186 4.714 4.527 0.001 0.000 0.298 88 F C 2.252 178.066 175.800 0.024 0.000 1.088 88 F CA 0.179 58.189 58.000 0.016 0.000 1.358 88 F CB -0.557 38.452 39.000 0.015 0.000 1.040 88 F HN 0.071 nan 8.300 nan 0.000 0.505 89 K N 0.771 121.287 120.400 0.195 0.000 2.152 89 K HA -0.120 4.202 4.320 0.002 0.000 0.206 89 K C 1.984 178.644 176.600 0.099 0.000 1.048 89 K CA 1.203 57.565 56.287 0.124 0.000 0.933 89 K CB -0.233 32.323 32.500 0.093 0.000 0.721 89 K HN 0.183 nan 8.250 nan 0.000 0.447 90 A N -0.083 122.794 122.820 0.095 0.000 2.235 90 A HA 0.161 4.483 4.320 0.002 0.000 0.208 90 A C 1.353 178.986 177.584 0.081 0.000 1.172 90 A CA 0.954 53.040 52.037 0.081 0.000 0.786 90 A CB -0.377 18.673 19.000 0.083 0.000 0.804 90 A HN 0.603 nan 8.150 nan 0.000 0.479 91 G N -2.396 106.466 108.800 0.104 0.000 2.179 91 G HA2 0.147 4.108 3.960 0.002 0.000 0.220 91 G HA3 0.147 4.108 3.960 0.002 0.000 0.220 91 G C 0.411 175.374 174.900 0.104 0.000 0.990 91 G CA 0.107 45.265 45.100 0.096 0.000 0.646 91 G HN 1.532 nan 8.290 nan 0.000 0.517 92 A N 0.321 123.213 122.820 0.120 0.000 2.498 92 A HA 0.514 4.835 4.320 0.002 0.000 0.239 92 A C 1.202 178.905 177.584 0.198 0.000 1.068 92 A CA 0.891 52.987 52.037 0.098 0.000 0.766 92 A CB 0.284 19.272 19.000 -0.019 0.000 1.003 92 A HN 0.237 nan 8.150 nan 0.000 0.497 93 D N 0.538 121.007 120.400 0.117 0.000 2.213 93 D HA 0.245 4.887 4.640 0.002 0.000 0.205 93 D C 0.706 177.100 176.300 0.157 0.000 0.961 93 D CA 1.773 55.831 54.000 0.097 0.000 0.853 93 D CB 0.257 41.095 40.800 0.064 0.000 0.967 93 D HN 0.710 nan 8.370 nan 0.000 0.496 94 A N 0.105 123.063 122.820 0.231 0.000 2.609 94 A HA 0.658 4.980 4.320 0.002 0.000 0.291 94 A C -1.564 176.140 177.584 0.200 0.000 1.096 94 A CA -0.586 51.648 52.037 0.329 0.000 0.684 94 A CB 1.865 21.097 19.000 0.387 0.000 1.282 94 A HN 0.073 nan 8.150 nan 0.000 0.412 95 I N 0.770 121.469 120.570 0.215 0.000 2.647 95 I HA 0.576 4.747 4.170 0.002 0.000 0.295 95 I C -1.331 174.806 176.117 0.034 0.000 1.078 95 I CA -1.163 60.100 61.300 -0.061 0.000 1.048 95 I CB 1.594 39.465 38.000 -0.216 0.000 1.239 95 I HN 0.620 nan 8.210 nan 0.000 0.421 96 I N 7.208 127.729 120.570 -0.083 0.000 2.342 96 I HA 0.348 4.520 4.170 0.002 0.000 0.291 96 I C -0.739 175.373 176.117 -0.009 0.000 1.010 96 I CA -0.569 60.719 61.300 -0.020 0.000 1.308 96 I CB 1.464 39.400 38.000 -0.107 0.000 1.400 96 I HN 0.186 nan 8.210 nan 0.000 0.488 97 V N 5.620 125.552 119.914 0.029 0.000 2.540 97 V HA 0.308 4.429 4.120 0.002 0.000 0.302 97 V C 0.005 176.135 176.094 0.059 0.000 1.035 97 V CA -0.845 61.490 62.300 0.058 0.000 0.873 97 V CB 1.725 33.596 31.823 0.080 0.000 0.992 97 V HN 0.557 nan 8.190 nan 0.000 0.428 98 H N 2.557 121.692 119.070 0.109 0.000 2.732 98 H HA 0.173 4.730 4.556 0.002 0.000 0.351 98 H C 1.116 176.525 175.328 0.135 0.000 1.090 98 H CA 0.967 57.094 56.048 0.131 0.000 1.431 98 H CB 1.864 31.712 29.762 0.143 0.000 1.447 98 H HN 0.850 nan 8.280 nan 0.000 0.582 99 G N 2.966 111.962 108.800 0.327 0.000 2.603 99 G HA2 -0.175 3.786 3.960 0.002 0.000 0.214 99 G HA3 -0.175 3.786 3.960 0.002 0.000 0.214 99 G C 1.504 176.542 174.900 0.229 0.000 1.140 99 G CA -0.236 45.002 45.100 0.229 0.000 0.800 99 G HN 0.579 nan 8.290 nan 0.000 0.533 100 F N 2.366 122.398 119.950 0.138 0.000 2.120 100 F HA -0.045 4.484 4.527 0.002 0.000 0.300 100 F C -0.056 175.760 175.800 0.026 0.000 1.095 100 F CA 1.350 59.385 58.000 0.059 0.000 1.249 100 F CB -0.400 38.600 39.000 0.000 0.000 0.995 100 F HN 0.129 nan 8.300 nan 0.000 0.480 101 P HA 0.099 nan 4.420 nan 0.000 0.231 101 P C 0.067 177.371 177.300 0.007 0.000 1.158 101 P CA 1.449 64.591 63.100 0.070 0.000 0.763 101 P CB -0.233 31.525 31.700 0.097 0.000 0.805 102 G N -1.628 107.172 108.800 -0.000 0.000 2.541 102 G HA2 0.058 4.019 3.960 0.002 0.000 0.686 102 G HA3 0.058 4.019 3.960 0.002 0.000 0.686 102 G C 0.721 175.629 174.900 0.014 0.000 1.286 102 G CA -0.435 44.655 45.100 -0.017 0.000 0.894 102 G HN 0.099 nan 8.290 nan 0.000 0.575 103 A N -0.443 122.381 122.820 0.007 0.000 1.968 103 A HA 0.129 4.451 4.320 0.002 0.000 0.217 103 A C 2.128 179.725 177.584 0.022 0.000 1.169 103 A CA 2.484 54.532 52.037 0.019 0.000 0.638 103 A CB -0.545 18.463 19.000 0.013 0.000 0.812 103 A HN 1.329 nan 8.150 nan 0.000 0.446 104 D N -0.043 120.367 120.400 0.017 0.000 2.117 104 D HA -0.101 4.540 4.640 0.002 0.000 0.198 104 D C 1.817 178.135 176.300 0.031 0.000 0.982 104 D CA 1.670 55.682 54.000 0.021 0.000 0.828 104 D CB -0.940 39.869 40.800 0.015 0.000 0.967 104 D HN 0.285 nan 8.370 nan 0.000 0.464 105 S N -0.176 115.545 115.700 0.036 0.000 2.382 105 S HA -0.075 4.397 4.470 0.002 0.000 0.228 105 S C 2.245 176.880 174.600 0.058 0.000 1.027 105 S CA 0.888 59.117 58.200 0.050 0.000 0.991 105 S CB -0.273 62.962 63.200 0.059 0.000 0.823 105 S HN 0.196 nan 8.310 nan 0.000 0.469 106 V N 1.927 121.875 119.914 0.057 0.000 2.358 106 V HA -0.115 4.007 4.120 0.002 0.000 0.246 106 V C 2.497 178.619 176.094 0.046 0.000 1.047 106 V CA 1.720 64.054 62.300 0.056 0.000 1.035 106 V CB -0.603 31.250 31.823 0.051 0.000 0.658 106 V HN 0.273 nan 8.190 nan 0.000 0.452 107 R N 1.290 121.813 120.500 0.038 0.000 2.120 107 R HA -0.091 4.251 4.340 0.002 0.000 0.234 107 R C 2.100 178.425 176.300 0.042 0.000 1.123 107 R CA 1.840 57.960 56.100 0.034 0.000 0.975 107 R CB -0.991 29.325 30.300 0.027 0.000 0.866 107 R HN 0.450 nan 8.270 nan 0.000 0.446 108 A N -0.458 122.390 122.820 0.046 0.000 1.902 108 A HA -0.170 4.151 4.320 0.002 0.000 0.217 108 A C 2.506 180.132 177.584 0.070 0.000 1.181 108 A CA 1.654 53.722 52.037 0.052 0.000 0.623 108 A CB -1.026 18.004 19.000 0.050 0.000 0.818 108 A HN 0.539 nan 8.150 nan 0.000 0.443 109 C N -0.847 118.500 119.300 0.077 0.000 2.446 109 C HA 0.015 4.476 4.460 0.002 0.000 0.277 109 C C 2.605 177.671 174.990 0.126 0.000 1.275 109 C CA 0.809 59.892 59.018 0.108 0.000 1.727 109 C CB -1.513 26.286 27.740 0.098 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.376 122.647 121.223 0.079 0.000 2.079 110 L HA -0.177 4.165 4.340 0.002 0.000 0.210 110 L C 2.355 179.255 176.870 0.051 0.000 1.081 110 L CA 1.392 56.264 54.840 0.054 0.000 0.752 110 L CB -0.740 41.333 42.059 0.024 0.000 0.896 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.315 118.417 118.700 0.054 0.000 2.120 111 N HA -0.135 4.606 4.740 0.002 0.000 0.188 111 N C 1.869 177.416 175.510 0.061 0.000 1.024 111 N CA 1.262 54.339 53.050 0.045 0.000 0.852 111 N CB -0.473 38.039 38.487 0.042 0.000 1.003 111 N HN 0.116 nan 8.380 nan 0.000 0.424 112 V N 1.480 121.458 119.914 0.106 0.000 2.358 112 V HA -0.134 3.988 4.120 0.002 0.000 0.246 112 V C 2.417 178.596 176.094 0.142 0.000 1.047 112 V CA 1.624 64.016 62.300 0.153 0.000 1.035 112 V CB -1.026 30.931 31.823 0.224 0.000 0.658 112 V HN 0.272 nan 8.190 nan 0.000 0.452 113 A N -0.202 122.708 122.820 0.151 0.000 1.908 113 A HA -0.307 4.015 4.320 0.002 0.000 0.218 113 A C 2.293 179.792 177.584 -0.142 0.000 1.181 113 A CA 2.185 54.161 52.037 -0.102 0.000 0.627 113 A CB -0.524 18.475 19.000 -0.001 0.000 0.818 113 A HN 0.642 nan 8.150 nan 0.000 0.445 114 E N -0.434 119.735 120.200 -0.052 0.000 2.077 114 E HA -0.243 4.109 4.350 0.002 0.000 0.193 114 E C 2.051 178.619 176.600 -0.054 0.000 0.989 114 E CA 1.276 57.644 56.400 -0.053 0.000 0.800 114 E CB -0.185 29.501 29.700 -0.023 0.000 0.746 114 E HN 0.753 nan 8.360 nan 0.000 0.452 115 E N -0.291 119.892 120.200 -0.027 0.000 2.153 115 E HA -0.173 4.179 4.350 0.002 0.000 0.194 115 E C 1.587 178.163 176.600 -0.040 0.000 0.988 115 E CA 1.123 57.513 56.400 -0.016 0.000 0.811 115 E CB 0.072 29.783 29.700 0.018 0.000 0.746 115 E HN 0.352 nan 8.360 nan 0.000 0.466 116 M N -0.970 118.577 119.600 -0.089 0.000 2.333 116 M HA 0.209 4.690 4.480 0.002 0.000 0.257 116 M C 0.804 176.981 176.300 -0.206 0.000 1.078 116 M CA 0.487 55.710 55.300 -0.127 0.000 1.005 116 M CB 1.423 33.955 32.600 -0.115 0.000 1.444 116 M HN 0.208 nan 8.290 nan 0.000 0.496 117 G N 2.365 111.049 108.800 -0.195 0.000 2.246 117 G HA2 -0.213 3.749 3.960 0.002 0.000 0.273 117 G HA3 -0.213 3.749 3.960 0.002 0.000 0.273 117 G C -0.096 174.649 174.900 -0.257 0.000 1.055 117 G CA 0.076 45.069 45.100 -0.177 0.000 0.851 117 G HN 0.354 nan 8.290 nan 0.000 0.500 118 R N -0.589 119.661 120.500 -0.416 0.000 3.084 118 R HA 0.746 5.087 4.340 0.002 0.000 0.234 118 R C 0.063 176.179 176.300 -0.307 0.000 1.433 118 R CA -0.756 55.041 56.100 -0.504 0.000 1.053 118 R CB 0.699 30.241 30.300 -1.264 0.000 1.449 118 R HN 0.445 nan 8.270 nan 0.000 0.505 119 E N 0.205 120.316 120.200 -0.149 0.000 2.277 119 E HA 0.475 4.826 4.350 0.002 0.000 0.266 119 E C -0.951 175.746 176.600 0.161 0.000 0.901 119 E CA -0.973 55.422 56.400 -0.008 0.000 0.782 119 E CB 2.799 32.507 29.700 0.014 0.000 1.228 119 E HN 0.037 nan 8.360 nan 0.000 0.424 120 V N 2.637 122.596 119.914 0.075 0.000 2.459 120 V HA 0.355 4.476 4.120 0.002 0.000 0.295 120 V C -0.942 175.141 176.094 -0.017 0.000 1.029 120 V CA -0.612 61.759 62.300 0.118 0.000 0.874 120 V CB 0.680 32.539 31.823 0.061 0.000 0.985 120 V HN 0.499 nan 8.190 nan 0.000 0.438 121 F N 4.560 124.493 119.950 -0.029 0.000 2.420 121 F HA 0.560 5.088 4.527 0.002 0.000 0.342 121 F C -0.080 175.657 175.800 -0.105 0.000 1.113 121 F CA -0.695 57.261 58.000 -0.073 0.000 1.059 121 F CB 1.648 40.635 39.000 -0.022 0.000 1.128 121 F HN 0.282 nan 8.300 nan 0.000 0.475 122 L N 5.491 126.665 121.223 -0.081 0.000 2.264 122 L HA 0.476 4.818 4.340 0.002 0.000 0.289 122 L C -0.936 175.982 176.870 0.080 0.000 1.044 122 L CA -0.652 54.164 54.840 -0.041 0.000 0.807 122 L CB 0.759 42.712 42.059 -0.178 0.000 1.192 122 L HN 0.522 nan 8.230 nan 0.000 0.425 123 L N 5.491 126.760 121.223 0.077 0.000 2.313 123 L HA 0.389 4.731 4.340 0.002 0.000 0.282 123 L C 0.979 177.949 176.870 0.167 0.000 1.092 123 L CA 0.822 55.707 54.840 0.076 0.000 0.831 123 L CB 0.830 42.822 42.059 -0.111 0.000 1.159 123 L HN 0.941 nan 8.230 nan 0.000 0.442 124 T N 1.091 115.759 114.554 0.190 0.000 3.538 124 T HA 0.202 4.554 4.350 0.002 0.000 0.204 124 T C 0.452 175.268 174.700 0.193 0.000 0.870 124 T CA -0.052 62.172 62.100 0.207 0.000 1.727 124 T CB -0.335 68.648 68.868 0.192 0.000 1.685 124 T HN 0.573 nan 8.240 nan 0.000 0.454 125 E N 0.306 120.590 120.200 0.140 0.000 2.231 125 E HA 0.492 4.844 4.350 0.002 0.000 0.277 125 E C -0.747 175.920 176.600 0.113 0.000 0.999 125 E CA -0.567 55.902 56.400 0.115 0.000 0.827 125 E CB 1.146 30.884 29.700 0.063 0.000 1.101 125 E HN 0.417 nan 8.360 nan 0.000 0.393 126 M N 1.635 121.310 119.600 0.126 0.000 2.371 126 M HA 0.139 4.621 4.480 0.002 0.000 0.301 126 M C 1.203 177.570 176.300 0.112 0.000 1.173 126 M CA -0.319 55.084 55.300 0.172 0.000 1.020 126 M CB 1.568 34.374 32.600 0.345 0.000 1.490 126 M HN 0.663 nan 8.290 nan 0.000 0.485 127 S N -1.242 114.562 115.700 0.173 0.000 2.501 127 S HA 0.011 4.483 4.470 0.002 0.000 0.220 127 S C 0.608 175.261 174.600 0.088 0.000 0.997 127 S CA -0.109 58.151 58.200 0.100 0.000 0.919 127 S CB -0.429 62.825 63.200 0.090 0.000 0.778 127 S HN 0.771 nan 8.310 nan 0.000 0.523 128 H N 0.956 120.034 119.070 0.013 0.000 2.546 128 H HA 0.435 4.992 4.556 0.003 0.000 0.365 128 H C -2.372 172.954 175.328 -0.004 0.000 1.220 128 H CA -1.879 54.173 56.048 0.006 0.000 1.386 128 H CB -0.380 29.390 29.762 0.013 0.000 1.510 128 H HN -0.091 nan 8.280 nan 0.000 0.591 129 P HA -0.090 nan 4.420 nan 0.000 0.216 129 P C 1.715 178.866 177.300 -0.248 0.000 1.150 129 P CA 2.256 65.272 63.100 -0.140 0.000 0.837 129 P CB -0.374 31.301 31.700 -0.043 0.000 0.786 130 G N -0.050 108.592 108.800 -0.264 0.000 2.498 130 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 130 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 130 G C 1.568 176.257 174.900 -0.352 0.000 1.119 130 G CA 0.690 45.670 45.100 -0.201 0.000 0.766 130 G HN 0.334 nan 8.290 nan 0.000 0.552 131 A N 0.816 123.206 122.820 -0.716 0.000 2.076 131 A HA -0.020 4.301 4.320 0.002 0.000 0.220 131 A C 2.070 179.520 177.584 -0.223 0.000 1.160 131 A CA 1.638 53.438 52.037 -0.395 0.000 0.653 131 A CB -0.273 18.504 19.000 -0.372 0.000 0.801 131 A HN 0.488 nan 8.150 nan 0.000 0.455 132 E N -0.707 119.352 120.200 -0.235 0.000 2.268 132 E HA -0.121 4.230 4.350 0.002 0.000 0.195 132 E C 1.880 178.342 176.600 -0.230 0.000 0.995 132 E CA 0.958 57.251 56.400 -0.178 0.000 0.836 132 E CB -0.222 29.385 29.700 -0.155 0.000 0.763 132 E HN 0.709 nan 8.360 nan 0.000 0.491 133 M N -0.854 118.537 119.600 -0.348 0.000 2.099 133 M HA -0.080 4.402 4.480 0.002 0.000 0.262 133 M C 1.166 176.954 176.300 -0.854 0.000 1.067 133 M CA 1.757 56.647 55.300 -0.682 0.000 1.124 133 M CB 0.075 32.113 32.600 -0.935 0.000 1.353 133 M HN 0.121 nan 8.290 nan 0.000 0.410 134 F N -2.124 117.793 119.950 -0.055 0.000 2.671 134 F HA 0.243 4.772 4.527 0.003 0.000 0.303 134 F C 1.811 177.624 175.800 0.021 0.000 0.935 134 F CA -0.308 57.681 58.000 -0.019 0.000 1.136 134 F CB 0.131 39.062 39.000 -0.115 0.000 0.929 134 F HN -0.142 nan 8.300 nan 0.000 0.659 135 I N 0.579 121.184 120.570 0.058 0.000 2.286 135 I HA -0.234 3.938 4.170 0.002 0.000 0.245 135 I C 2.538 178.752 176.117 0.161 0.000 1.104 135 I CA 1.352 62.710 61.300 0.097 0.000 1.397 135 I CB -0.309 37.700 38.000 0.015 0.000 1.072 135 I HN 0.226 nan 8.210 nan 0.000 0.417 136 Q N 1.104 120.941 119.800 0.061 0.000 2.096 136 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 136 Q C 2.171 178.213 176.000 0.071 0.000 0.982 136 Q CA 2.031 57.859 55.803 0.042 0.000 0.850 136 Q CB -0.329 28.398 28.738 -0.018 0.000 0.901 136 Q HN 0.551 nan 8.270 nan 0.000 0.422 137 G N -0.466 108.388 108.800 0.089 0.000 2.471 137 G HA2 -0.117 3.844 3.960 0.002 0.000 0.219 137 G HA3 -0.117 3.844 3.960 0.002 0.000 0.219 137 G C 1.161 176.132 174.900 0.117 0.000 1.125 137 G CA 0.690 45.845 45.100 0.091 0.000 0.775 137 G HN 0.467 nan 8.290 nan 0.000 0.548 138 A N 0.031 122.963 122.820 0.188 0.000 2.303 138 A HA 0.701 5.023 4.320 0.002 0.000 0.217 138 A C 2.436 180.103 177.584 0.139 0.000 1.205 138 A CA 1.180 53.314 52.037 0.162 0.000 0.875 138 A CB -0.060 19.077 19.000 0.228 0.000 0.910 138 A HN 0.457 nan 8.150 nan 0.000 0.501 139 A N 0.726 123.632 122.820 0.142 0.000 1.898 139 A HA -0.146 4.176 4.320 0.002 0.000 0.216 139 A C 1.664 179.297 177.584 0.081 0.000 1.181 139 A CA 1.822 53.936 52.037 0.128 0.000 0.620 139 A CB -0.443 18.619 19.000 0.103 0.000 0.819 139 A HN 0.389 nan 8.150 nan 0.000 0.442 140 D N -0.046 120.383 120.400 0.048 0.000 2.123 140 D HA -0.147 4.495 4.640 0.002 0.000 0.196 140 D C 1.895 178.212 176.300 0.028 0.000 0.992 140 D CA 1.633 55.646 54.000 0.021 0.000 0.833 140 D CB -0.414 40.389 40.800 0.004 0.000 0.954 140 D HN 0.671 nan 8.370 nan 0.000 0.455 141 E N 0.068 120.289 120.200 0.034 0.000 2.106 141 E HA -0.071 4.280 4.350 0.002 0.000 0.192 141 E C 2.321 178.946 176.600 0.042 0.000 0.984 141 E CA 0.313 56.729 56.400 0.026 0.000 0.806 141 E CB 0.007 29.714 29.700 0.011 0.000 0.750 141 E HN 0.297 nan 8.360 nan 0.000 0.458 142 I N 1.127 121.738 120.570 0.068 0.000 2.226 142 I HA -0.285 3.886 4.170 0.002 0.000 0.245 142 I C 2.497 178.694 176.117 0.134 0.000 1.100 142 I CA 0.973 62.334 61.300 0.102 0.000 1.374 142 I CB -0.262 37.830 38.000 0.154 0.000 1.057 142 I HN 0.109 nan 8.210 nan 0.000 0.413 143 A N 0.817 123.709 122.820 0.120 0.000 1.902 143 A HA -0.188 4.134 4.320 0.002 0.000 0.217 143 A C 2.387 180.028 177.584 0.094 0.000 1.181 143 A CA 1.374 53.484 52.037 0.121 0.000 0.623 143 A CB -0.523 18.477 19.000 0.000 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.197 119.333 120.500 0.050 0.000 2.096 144 R HA -0.092 4.250 4.340 0.002 0.000 0.235 144 R C 2.332 178.670 176.300 0.063 0.000 1.127 144 R CA 1.491 57.614 56.100 0.038 0.000 0.968 144 R CB -0.460 29.851 30.300 0.019 0.000 0.861 144 R HN 0.694 nan 8.270 nan 0.000 0.440 145 M N 0.467 120.108 119.600 0.068 0.000 2.080 145 M HA -0.133 4.348 4.480 0.002 0.000 0.260 145 M C 2.088 178.445 176.300 0.095 0.000 1.068 145 M CA 2.206 57.545 55.300 0.066 0.000 1.109 145 M CB -0.460 32.173 32.600 0.054 0.000 1.342 145 M HN 0.249 nan 8.290 nan 0.000 0.405 146 G N -0.164 108.731 108.800 0.158 0.000 2.476 146 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 146 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 146 G C 1.330 176.356 174.900 0.210 0.000 1.164 146 G CA 1.253 46.475 45.100 0.203 0.000 0.768 146 G HN 0.421 nan 8.290 nan 0.000 0.560 147 V N 1.433 121.480 119.914 0.221 0.000 2.332 147 V HA -0.178 3.944 4.120 0.002 0.000 0.248 147 V C 2.559 178.707 176.094 0.089 0.000 1.055 147 V CA 2.263 64.654 62.300 0.151 0.000 1.038 147 V CB -0.478 31.390 31.823 0.075 0.000 0.651 147 V HN 0.278 nan 8.190 nan 0.000 0.450 148 D N -0.023 120.418 120.400 0.069 0.000 2.178 148 D HA -0.088 4.554 4.640 0.002 0.000 0.201 148 D C 1.888 178.212 176.300 0.040 0.000 0.980 148 D CA 1.089 55.115 54.000 0.044 0.000 0.842 148 D CB -0.156 40.665 40.800 0.035 0.000 0.948 148 D HN 0.369 nan 8.370 nan 0.000 0.472 149 L N -0.842 120.409 121.223 0.046 0.000 2.558 149 L HA 0.181 4.522 4.340 0.002 0.000 0.225 149 L C 1.433 178.318 176.870 0.024 0.000 1.128 149 L CA 0.387 55.246 54.840 0.031 0.000 0.868 149 L CB 0.003 42.079 42.059 0.028 0.000 1.006 149 L HN 0.120 nan 8.230 nan 0.000 0.454 150 G N 0.116 108.939 108.800 0.038 0.000 2.132 150 G HA2 -0.244 3.717 3.960 0.002 0.000 0.234 150 G HA3 -0.244 3.717 3.960 0.002 0.000 0.234 150 G C 0.264 175.169 174.900 0.009 0.000 0.989 150 G CA 0.001 45.118 45.100 0.028 0.000 0.676 150 G HN 0.081 nan 8.290 nan 0.000 0.522 151 V N 0.799 120.712 119.914 -0.002 0.000 2.599 151 V HA 0.234 4.355 4.120 0.002 0.000 0.300 151 V C 1.309 177.361 176.094 -0.069 0.000 1.034 151 V CA 0.761 62.984 62.300 -0.129 0.000 1.115 151 V CB 1.363 33.007 31.823 -0.297 0.000 0.934 151 V HN 0.264 nan 8.190 nan 0.000 0.485 152 K N 2.520 122.833 120.400 -0.145 0.000 2.373 152 K HA 0.291 4.612 4.320 0.002 0.000 0.200 152 K C -0.042 176.546 176.600 -0.021 0.000 1.054 152 K CA 0.078 56.369 56.287 0.007 0.000 1.065 152 K CB 0.376 32.864 32.500 -0.020 0.000 0.886 152 K HN 0.590 nan 8.250 nan 0.000 0.546 153 N N 0.457 118.920 118.700 -0.394 0.000 2.295 153 N HA 0.303 5.044 4.740 0.002 0.000 0.293 153 N C -1.231 173.934 175.510 -0.574 0.000 1.040 153 N CA -0.371 52.375 53.050 -0.507 0.000 0.840 153 N CB 1.618 39.300 38.487 -1.343 0.000 1.468 153 N HN -0.140 nan 8.380 nan 0.000 0.478 154 Y N -0.423 119.860 120.300 -0.027 0.000 2.581 154 Y HA 0.544 5.096 4.550 0.003 0.000 0.345 154 Y C -0.196 175.808 175.900 0.174 0.000 1.036 154 Y CA -0.873 57.279 58.100 0.087 0.000 1.042 154 Y CB 1.862 40.344 38.460 0.037 0.000 1.289 154 Y HN 0.086 nan 8.280 nan 0.000 0.471 155 V N 1.298 121.389 119.914 0.295 0.000 2.588 155 V HA 0.958 5.080 4.120 0.002 0.000 0.304 155 V C -0.111 176.068 176.094 0.141 0.000 1.042 155 V CA -0.544 61.864 62.300 0.179 0.000 0.877 155 V CB 1.485 33.378 31.823 0.116 0.000 0.996 155 V HN 0.946 nan 8.190 nan 0.000 0.425 156 G N 3.938 112.793 108.800 0.092 0.000 2.684 156 G HA2 0.779 4.740 3.960 0.002 0.000 0.290 156 G HA3 0.779 4.740 3.960 0.002 0.000 0.290 156 G C -3.400 171.528 174.900 0.047 0.000 1.425 156 G CA -1.347 43.794 45.100 0.068 0.000 0.822 156 G HN 0.480 nan 8.290 nan 0.000 0.482 157 P HA 0.219 nan 4.420 nan 0.000 0.293 157 P C 0.625 177.942 177.300 0.028 0.000 1.300 157 P CA -0.137 62.983 63.100 0.033 0.000 0.792 157 P CB 2.141 33.856 31.700 0.026 0.000 0.925 158 S N 2.916 118.636 115.700 0.033 0.000 2.423 158 S HA -0.107 4.364 4.470 0.002 0.000 0.231 158 S C 1.594 176.212 174.600 0.031 0.000 1.014 158 S CA 2.041 60.263 58.200 0.038 0.000 0.965 158 S CB -0.995 62.222 63.200 0.029 0.000 0.785 158 S HN 0.613 nan 8.310 nan 0.000 0.495 159 T N -0.637 113.930 114.554 0.021 0.000 3.072 159 T HA 0.142 4.493 4.350 0.002 0.000 0.266 159 T C 0.811 175.512 174.700 0.002 0.000 1.127 159 T CA 0.290 62.398 62.100 0.012 0.000 1.107 159 T CB -0.261 68.613 68.868 0.010 0.000 0.910 159 T HN 0.344 nan 8.240 nan 0.000 0.513 160 R N 1.033 121.532 120.500 -0.002 0.000 2.639 160 R HA 0.270 4.612 4.340 0.002 0.000 0.273 160 R C -2.584 173.695 176.300 -0.035 0.000 1.732 160 R CA -1.648 54.439 56.100 -0.021 0.000 1.586 160 R CB 1.358 31.637 30.300 -0.035 0.000 1.263 160 R HN 0.155 nan 8.270 nan 0.000 0.615 161 P HA -0.226 nan 4.420 nan 0.000 0.222 161 P C 1.285 178.453 177.300 -0.221 0.000 1.147 161 P CA 1.033 64.125 63.100 -0.013 0.000 0.790 161 P CB 0.336 32.130 31.700 0.157 0.000 0.780 162 E N 0.209 120.321 120.200 -0.148 0.000 2.150 162 E HA -0.184 4.167 4.350 0.002 0.000 0.193 162 E C 1.690 178.155 176.600 -0.226 0.000 0.985 162 E CA 1.208 57.491 56.400 -0.195 0.000 0.814 162 E CB -0.652 28.989 29.700 -0.099 0.000 0.752 162 E HN 0.158 nan 8.360 nan 0.000 0.466 163 R N 0.267 120.669 120.500 -0.163 0.000 2.093 163 R HA 0.058 4.400 4.340 0.002 0.000 0.224 163 R C 2.502 178.696 176.300 -0.177 0.000 1.101 163 R CA 0.575 56.594 56.100 -0.134 0.000 0.979 163 R CB -0.996 29.258 30.300 -0.076 0.000 0.877 163 R HN 0.233 nan 8.270 nan 0.000 0.441 164 L N 1.012 122.110 121.223 -0.208 0.000 2.083 164 L HA -0.112 4.230 4.340 0.002 0.000 0.209 164 L C 2.426 179.049 176.870 -0.412 0.000 1.083 164 L CA 1.673 56.387 54.840 -0.210 0.000 0.752 164 L CB -0.694 41.310 42.059 -0.093 0.000 0.899 164 L HN 0.093 nan 8.230 nan 0.000 0.433 165 S N -0.877 114.319 115.700 -0.840 0.000 2.356 165 S HA -0.256 4.215 4.470 0.002 0.000 0.223 165 S C 2.278 176.657 174.600 -0.368 0.000 1.032 165 S CA 1.420 59.047 58.200 -0.955 0.000 1.005 165 S CB -0.312 62.235 63.200 -1.088 0.000 0.867 165 S HN 0.470 nan 8.310 nan 0.000 0.449 166 R N 1.019 121.356 120.500 -0.273 0.000 2.096 166 R HA 0.100 4.442 4.340 0.002 0.000 0.235 166 R C 2.156 178.378 176.300 -0.130 0.000 1.127 166 R CA 1.594 57.600 56.100 -0.156 0.000 0.968 166 R CB -1.026 29.203 30.300 -0.119 0.000 0.861 166 R HN 0.521 nan 8.270 nan 0.000 0.440 167 L N -0.051 121.088 121.223 -0.138 0.000 2.017 167 L HA -0.101 4.240 4.340 0.002 0.000 0.208 167 L C 2.590 179.371 176.870 -0.149 0.000 1.073 167 L CA 1.633 56.398 54.840 -0.125 0.000 0.745 167 L CB -0.500 41.504 42.059 -0.091 0.000 0.894 167 L HN 0.148 nan 8.230 nan 0.000 0.432 168 R N 0.786 121.215 120.500 -0.117 0.000 2.091 168 R HA -0.238 4.103 4.340 0.002 0.000 0.238 168 R C 2.088 178.346 176.300 -0.068 0.000 1.136 168 R CA 1.908 57.966 56.100 -0.069 0.000 0.959 168 R CB -0.516 29.807 30.300 0.038 0.000 0.856 168 R HN 0.440 nan 8.270 nan 0.000 0.437 169 E N -0.339 119.819 120.200 -0.070 0.000 2.118 169 E HA -0.186 4.166 4.350 0.002 0.000 0.195 169 E C 1.846 178.406 176.600 -0.066 0.000 0.992 169 E CA 1.664 58.032 56.400 -0.053 0.000 0.804 169 E CB -0.114 29.554 29.700 -0.054 0.000 0.741 169 E HN 0.500 nan 8.360 nan 0.000 0.458 170 I N 1.207 121.719 120.570 -0.096 0.000 2.277 170 I HA -0.196 3.976 4.170 0.002 0.000 0.243 170 I C 2.522 178.558 176.117 -0.135 0.000 1.094 170 I CA 0.800 62.040 61.300 -0.099 0.000 1.393 170 I CB -0.204 37.735 38.000 -0.101 0.000 1.078 170 I HN 0.264 nan 8.210 nan 0.000 0.417 171 I N -1.008 119.426 120.570 -0.227 0.000 3.111 171 I HA 0.304 4.476 4.170 0.002 0.000 0.272 171 I C 1.126 177.161 176.117 -0.136 0.000 1.268 171 I CA 0.397 61.515 61.300 -0.305 0.000 1.467 171 I CB -0.907 36.654 38.000 -0.733 0.000 1.087 171 I HN 0.243 nan 8.210 nan 0.000 0.467 172 G N 1.707 110.457 108.800 -0.083 0.000 2.828 172 G HA2 -0.224 3.738 3.960 0.002 0.000 0.463 172 G HA3 -0.224 3.738 3.960 0.002 0.000 0.463 172 G C 0.096 174.994 174.900 -0.003 0.000 1.394 172 G CA 0.092 45.175 45.100 -0.028 0.000 0.862 172 G HN 0.341 nan 8.290 nan 0.000 0.540 173 Q N 0.026 119.837 119.800 0.019 0.000 2.389 173 Q HA 0.016 4.358 4.340 0.002 0.000 0.204 173 Q C 2.139 178.172 176.000 0.056 0.000 0.944 173 Q CA 1.883 57.709 55.803 0.038 0.000 0.908 173 Q CB -0.020 28.739 28.738 0.035 0.000 1.002 173 Q HN 0.836 nan 8.270 nan 0.000 0.493 174 D N -0.169 120.261 120.400 0.051 0.000 2.234 174 D HA -0.023 4.618 4.640 0.002 0.000 0.205 174 D C 0.424 176.782 176.300 0.098 0.000 0.962 174 D CA 0.192 54.230 54.000 0.063 0.000 0.855 174 D CB -0.138 40.689 40.800 0.045 0.000 0.951 174 D HN -0.206 nan 8.370 nan 0.000 0.500 175 S N -0.360 115.403 115.700 0.106 0.000 2.585 175 S HA 0.294 4.766 4.470 0.002 0.000 0.273 175 S C -0.457 174.288 174.600 0.241 0.000 1.339 175 S CA -0.673 57.634 58.200 0.179 0.000 1.028 175 S CB 0.457 63.761 63.200 0.173 0.000 0.906 175 S HN 0.239 nan 8.310 nan 0.000 0.528 176 F N 2.702 122.709 119.950 0.096 0.000 2.420 176 F HA 0.646 5.175 4.527 0.002 0.000 0.342 176 F C -0.787 175.114 175.800 0.169 0.000 1.113 176 F CA -1.190 56.865 58.000 0.092 0.000 1.059 176 F CB 0.829 39.846 39.000 0.030 0.000 1.128 176 F HN 0.323 nan 8.300 nan 0.000 0.475 177 L N 8.765 129.795 121.223 -0.322 0.000 2.406 177 L HA 0.592 4.933 4.340 0.002 0.000 0.272 177 L C -1.132 175.540 176.870 -0.330 0.000 0.980 177 L CA -0.692 54.055 54.840 -0.155 0.000 0.831 177 L CB 1.352 43.391 42.059 -0.033 0.000 1.253 177 L HN 0.594 nan 8.230 nan 0.000 0.406 178 I N 0.912 121.388 120.570 -0.157 0.000 2.750 178 I HA 0.850 5.022 4.170 0.002 0.000 0.308 178 I C -0.661 175.438 176.117 -0.031 0.000 1.016 178 I CA -0.536 60.682 61.300 -0.137 0.000 1.098 178 I CB 2.213 40.147 38.000 -0.110 0.000 1.279 178 I HN 0.629 nan 8.210 nan 0.000 0.454 179 S N 5.388 121.072 115.700 -0.028 0.000 2.720 179 S HA 0.614 5.085 4.470 0.002 0.000 0.278 179 S C -2.836 171.765 174.600 0.003 0.000 1.172 179 S CA -0.980 57.223 58.200 0.004 0.000 1.019 179 S CB 1.648 64.860 63.200 0.020 0.000 1.049 179 S HN 0.660 nan 8.310 nan 0.000 0.483 180 P HA 0.596 nan 4.420 nan 0.000 0.284 180 P C 0.563 177.875 177.300 0.020 0.000 1.287 180 P CA 0.184 63.289 63.100 0.009 0.000 0.824 180 P CB 0.998 32.703 31.700 0.008 0.000 1.180 181 G N -1.524 107.286 108.800 0.016 0.000 2.148 181 G HA2 -0.139 3.822 3.960 0.002 0.000 0.203 181 G HA3 -0.139 3.822 3.960 0.002 0.000 0.203 181 G C -0.305 174.599 174.900 0.006 0.000 0.993 181 G CA -0.230 44.881 45.100 0.018 0.000 0.661 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 V N 0.664 120.577 119.914 -0.002 0.000 2.498 182 V HA 0.669 4.791 4.120 0.002 0.000 0.279 182 V C 1.581 177.660 176.094 -0.025 0.000 1.048 182 V CA 1.243 63.537 62.300 -0.010 0.000 0.967 182 V CB 0.564 32.380 31.823 -0.010 0.000 0.988 182 V HN 1.962 nan 8.190 nan 0.000 0.473 183 G N 4.935 113.719 108.800 -0.026 0.000 3.226 183 G HA2 -0.221 3.741 3.960 0.002 0.000 0.270 183 G HA3 -0.221 3.741 3.960 0.002 0.000 0.270 183 G C 1.161 176.037 174.900 -0.039 0.000 1.592 183 G CA 0.369 45.446 45.100 -0.040 0.000 1.055 183 G HN 1.321 nan 8.290 nan 0.000 0.582 184 A N -0.088 122.699 122.820 -0.054 0.000 1.917 184 A HA -0.017 4.305 4.320 0.002 0.000 0.219 184 A C 2.215 179.784 177.584 -0.025 0.000 1.182 184 A CA 2.581 54.589 52.037 -0.050 0.000 0.633 184 A CB -0.542 18.415 19.000 -0.072 0.000 0.819 184 A HN 0.768 nan 8.150 nan 0.000 0.448 185 Q N -2.144 117.647 119.800 -0.014 0.000 2.403 185 Q HA 0.285 4.626 4.340 0.002 0.000 0.203 185 Q C 1.167 177.168 176.000 0.002 0.000 0.932 185 Q CA 0.429 56.234 55.803 0.003 0.000 0.945 185 Q CB 0.269 29.019 28.738 0.019 0.000 1.045 185 Q HN 0.892 nan 8.270 nan 0.000 0.511 186 G N 0.020 108.817 108.800 -0.005 0.000 2.231 186 G HA2 -0.196 3.766 3.960 0.002 0.000 0.206 186 G HA3 -0.196 3.766 3.960 0.002 0.000 0.206 186 G C 0.389 175.289 174.900 -0.001 0.000 0.996 186 G CA -0.502 44.595 45.100 -0.004 0.000 0.645 186 G HN 0.504 nan 8.290 nan 0.000 0.498 187 G N -0.068 108.734 108.800 0.002 0.000 2.569 187 G HA2 0.462 4.424 3.960 0.002 0.000 0.249 187 G HA3 0.462 4.424 3.960 0.002 0.000 0.249 187 G C -0.595 174.306 174.900 0.003 0.000 1.216 187 G CA 0.641 45.746 45.100 0.008 0.000 0.845 187 G HN 0.406 nan 8.290 nan 0.000 0.568 188 D N 0.920 121.325 120.400 0.009 0.000 2.217 188 D HA 0.438 5.080 4.640 0.002 0.000 0.243 188 D C -1.434 174.867 176.300 0.001 0.000 1.054 188 D CA -1.871 52.130 54.000 0.002 0.000 0.838 188 D CB 2.356 43.158 40.800 0.004 0.000 1.162 188 D HN 0.010 nan 8.370 nan 0.000 0.472 189 P HA -0.047 nan 4.420 nan 0.000 0.214 189 P C 1.346 178.637 177.300 -0.015 0.000 1.163 189 P CA 1.284 64.377 63.100 -0.011 0.000 0.883 189 P CB 0.081 31.770 31.700 -0.018 0.000 0.788 190 G N 0.118 108.905 108.800 -0.021 0.000 2.446 190 G HA2 -0.254 3.708 3.960 0.002 0.000 0.217 190 G HA3 -0.254 3.708 3.960 0.002 0.000 0.217 190 G C 1.536 176.407 174.900 -0.049 0.000 1.168 190 G CA 0.727 45.806 45.100 -0.035 0.000 0.771 190 G HN 0.206 nan 8.290 nan 0.000 0.551 191 E N 0.307 120.492 120.200 -0.026 0.000 2.106 191 E HA -0.081 4.270 4.350 0.002 0.000 0.192 191 E C 2.784 179.386 176.600 0.004 0.000 0.984 191 E CA 1.342 57.732 56.400 -0.017 0.000 0.806 191 E CB -0.655 29.066 29.700 0.035 0.000 0.750 191 E HN 0.350 nan 8.360 nan 0.000 0.458 192 T N 1.674 116.250 114.554 0.035 0.000 2.821 192 T HA -0.040 4.311 4.350 0.002 0.000 0.267 192 T C 1.947 176.666 174.700 0.032 0.000 1.046 192 T CA 0.585 62.735 62.100 0.084 0.000 1.139 192 T CB -0.100 68.801 68.868 0.054 0.000 0.871 192 T HN 0.093 nan 8.240 nan 0.000 0.454 193 L N 0.603 121.804 121.223 -0.035 0.000 2.622 193 L HA 0.103 4.444 4.340 0.002 0.000 0.233 193 L C 2.504 179.276 176.870 -0.163 0.000 1.156 193 L CA 0.433 55.235 54.840 -0.064 0.000 0.866 193 L CB -0.364 41.669 42.059 -0.043 0.000 0.980 193 L HN 0.158 nan 8.230 nan 0.000 0.448 194 R N -0.527 119.778 120.500 -0.325 0.000 2.152 194 R HA -0.110 4.232 4.340 0.002 0.000 0.232 194 R C 1.401 177.231 176.300 -0.783 0.000 1.117 194 R CA 1.490 57.192 56.100 -0.662 0.000 0.981 194 R CB -0.043 29.608 30.300 -1.082 0.000 0.870 194 R HN 0.331 nan 8.270 nan 0.000 0.451 195 F N -1.139 118.803 119.950 -0.014 0.000 2.640 195 F HA 0.357 4.885 4.527 0.002 0.000 0.285 195 F C 0.925 176.707 175.800 -0.030 0.000 1.031 195 F CA -0.575 57.413 58.000 -0.020 0.000 1.240 195 F CB 0.121 39.107 39.000 -0.022 0.000 1.011 195 F HN -0.146 nan 8.300 nan 0.000 0.656 196 A N 0.684 123.579 122.820 0.125 0.000 2.316 196 A HA 0.240 4.562 4.320 0.002 0.000 0.284 196 A C 0.675 178.245 177.584 -0.024 0.000 1.115 196 A CA -0.346 51.707 52.037 0.027 0.000 0.812 196 A CB 0.196 19.202 19.000 0.011 0.000 1.064 196 A HN 0.253 nan 8.150 nan 0.000 0.489 197 D N 0.423 120.768 120.400 -0.093 0.000 2.183 197 D HA 0.171 4.813 4.640 0.002 0.000 0.203 197 D C 0.711 176.999 176.300 -0.019 0.000 0.969 197 D CA 1.863 55.836 54.000 -0.046 0.000 0.842 197 D CB 0.195 40.961 40.800 -0.056 0.000 0.957 197 D HN 0.666 nan 8.370 nan 0.000 0.484 198 A N 0.484 123.240 122.820 -0.107 0.000 2.572 198 A HA 0.600 4.922 4.320 0.002 0.000 0.295 198 A C -0.765 176.797 177.584 -0.036 0.000 1.072 198 A CA -0.817 51.206 52.037 -0.022 0.000 0.691 198 A CB 1.344 20.374 19.000 0.051 0.000 1.291 198 A HN 0.111 nan 8.150 nan 0.000 0.404 199 I N -0.729 119.838 120.570 -0.005 0.000 2.525 199 I HA 0.726 4.897 4.170 0.002 0.000 0.301 199 I C -0.793 175.321 176.117 -0.004 0.000 0.992 199 I CA -0.789 60.507 61.300 -0.006 0.000 1.162 199 I CB 1.453 39.453 38.000 -0.001 0.000 1.332 199 I HN 0.469 nan 8.210 nan 0.000 0.458 200 I N 5.378 125.942 120.570 -0.010 0.000 2.359 200 I HA 0.467 4.638 4.170 0.002 0.000 0.294 200 I C -0.620 175.496 176.117 -0.003 0.000 0.987 200 I CA -0.797 60.497 61.300 -0.009 0.000 1.225 200 I CB 1.884 39.870 38.000 -0.023 0.000 1.366 200 I HN 0.356 nan 8.210 nan 0.000 0.466 201 V N 5.363 125.280 119.914 0.004 0.000 2.623 201 V HA 0.527 4.649 4.120 0.002 0.000 0.304 201 V C 0.432 176.534 176.094 0.013 0.000 1.054 201 V CA -0.349 61.946 62.300 -0.008 0.000 0.882 201 V CB 1.361 33.172 31.823 -0.021 0.000 1.002 201 V HN 0.968 nan 8.190 nan 0.000 0.424 202 G N 3.053 111.843 108.800 -0.016 0.000 2.529 202 G HA2 0.122 4.084 3.960 0.002 0.000 0.220 202 G HA3 0.122 4.084 3.960 0.002 0.000 0.220 202 G C 1.075 175.677 174.900 -0.497 0.000 1.976 202 G CA -0.100 45.008 45.100 0.013 0.000 0.789 202 G HN 0.538 nan 8.290 nan 0.000 0.695 203 R N 0.530 120.592 120.500 -0.731 0.000 2.103 203 R HA -0.060 4.281 4.340 0.002 0.000 0.242 203 R C 2.879 178.878 176.300 -0.501 0.000 1.142 203 R CA 1.605 57.135 56.100 -0.949 0.000 0.960 203 R CB -0.402 29.609 30.300 -0.482 0.000 0.858 203 R HN 0.301 nan 8.270 nan 0.000 0.439 204 S N 0.414 115.946 115.700 -0.280 0.000 2.419 204 S HA -0.112 4.360 4.470 0.002 0.000 0.235 204 S C 1.804 176.318 174.600 -0.143 0.000 1.019 204 S CA 1.084 59.184 58.200 -0.167 0.000 0.982 204 S CB -0.086 63.048 63.200 -0.111 0.000 0.789 204 S HN 0.251 nan 8.310 nan 0.000 0.490 205 I N -0.135 120.344 120.570 -0.151 0.000 2.685 205 I HA -0.038 4.133 4.170 0.002 0.000 0.251 205 I C 2.149 178.250 176.117 -0.026 0.000 1.102 205 I CA 0.681 61.940 61.300 -0.068 0.000 1.442 205 I CB -0.330 37.662 38.000 -0.013 0.000 1.194 205 I HN 0.380 nan 8.210 nan 0.000 0.448 206 Y N 0.701 121.000 120.300 -0.001 0.000 2.516 206 Y HA 0.167 4.719 4.550 0.003 0.000 0.291 206 Y C 1.689 177.594 175.900 0.008 0.000 1.131 206 Y CA 0.660 58.764 58.100 0.007 0.000 1.281 206 Y CB -0.900 37.569 38.460 0.015 0.000 1.013 206 Y HN 0.033 nan 8.280 nan 0.000 0.554 207 L N 0.606 121.785 121.223 -0.073 0.000 2.607 207 L HA 0.445 4.786 4.340 0.002 0.000 0.228 207 L C 1.303 178.166 176.870 -0.011 0.000 1.123 207 L CA -0.148 54.691 54.840 -0.002 0.000 0.890 207 L CB -0.324 41.689 42.059 -0.078 0.000 1.103 207 L HN 0.259 nan 8.230 nan 0.000 0.468 208 A N 0.106 122.911 122.820 -0.025 0.000 2.445 208 A HA 0.017 4.339 4.320 0.002 0.000 0.242 208 A C 0.788 178.375 177.584 0.005 0.000 1.075 208 A CA -0.242 51.783 52.037 -0.020 0.000 0.777 208 A CB 0.262 19.243 19.000 -0.032 0.000 1.013 208 A HN 0.143 nan 8.150 nan 0.000 0.493 209 D N 0.175 120.575 120.400 0.000 0.000 2.149 209 D HA -0.094 4.548 4.640 0.002 0.000 0.198 209 D C 0.268 176.576 176.300 0.013 0.000 0.990 209 D CA 1.660 55.666 54.000 0.009 0.000 0.839 209 D CB 0.099 40.902 40.800 0.004 0.000 0.948 209 D HN 0.522 nan 8.370 nan 0.000 0.460 210 N N -0.681 118.022 118.700 0.006 0.000 2.716 210 N HA 0.148 4.889 4.740 0.002 0.000 0.253 210 N C -2.291 173.221 175.510 0.004 0.000 1.170 210 N CA -1.765 51.291 53.050 0.010 0.000 0.807 210 N CB 1.771 40.261 38.487 0.005 0.000 1.183 210 N HN -0.264 nan 8.380 nan 0.000 0.524 211 P HA -0.096 nan 4.420 nan 0.000 0.216 211 P C 1.031 178.334 177.300 0.006 0.000 1.150 211 P CA 1.332 64.442 63.100 0.017 0.000 0.843 211 P CB 0.365 32.094 31.700 0.049 0.000 0.787 212 A N -0.086 122.758 122.820 0.040 0.000 1.902 212 A HA -0.140 4.181 4.320 0.002 0.000 0.217 212 A C 2.320 179.857 177.584 -0.079 0.000 1.181 212 A CA 2.169 54.252 52.037 0.078 0.000 0.623 212 A CB -1.587 17.521 19.000 0.181 0.000 0.818 212 A HN 0.206 nan 8.150 nan 0.000 0.443 213 A N -0.252 122.538 122.820 -0.051 0.000 1.898 213 A HA 0.205 4.526 4.320 0.002 0.000 0.216 213 A C 2.502 180.009 177.584 -0.128 0.000 1.181 213 A CA 1.977 53.963 52.037 -0.084 0.000 0.620 213 A CB -0.982 17.996 19.000 -0.037 0.000 0.819 213 A HN 1.020 nan 8.150 nan 0.000 0.442 214 A N 0.027 122.786 122.820 -0.101 0.000 1.877 214 A HA 0.139 4.460 4.320 0.002 0.000 0.216 214 A C 2.535 180.026 177.584 -0.155 0.000 1.186 214 A CA 2.216 54.190 52.037 -0.105 0.000 0.620 214 A CB -1.129 17.826 19.000 -0.075 0.000 0.822 214 A HN 1.071 nan 8.150 nan 0.000 0.443 215 A N -0.149 122.553 122.820 -0.198 0.000 1.908 215 A HA 0.114 4.436 4.320 0.002 0.000 0.218 215 A C 2.521 179.819 177.584 -0.477 0.000 1.181 215 A CA 2.307 54.179 52.037 -0.275 0.000 0.627 215 A CB -1.085 17.785 19.000 -0.217 0.000 0.818 215 A HN 1.126 nan 8.150 nan 0.000 0.445 216 A N -0.580 121.807 122.820 -0.721 0.000 1.933 216 A HA 0.113 4.435 4.320 0.002 0.000 0.218 216 A C 2.402 179.816 177.584 -0.283 0.000 1.175 216 A CA 1.957 53.587 52.037 -0.679 0.000 0.628 216 A CB -1.350 17.331 19.000 -0.532 0.000 0.814 216 A HN 0.741 nan 8.150 nan 0.000 0.444 217 G N -0.052 108.625 108.800 -0.204 0.000 2.402 217 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 217 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 217 G C 1.519 176.359 174.900 -0.099 0.000 1.162 217 G CA 1.085 46.114 45.100 -0.118 0.000 0.777 217 G HN 0.473 nan 8.290 nan 0.000 0.539 218 I N 0.554 121.056 120.570 -0.113 0.000 2.179 218 I HA -0.140 4.031 4.170 0.002 0.000 0.242 218 I C 2.631 178.709 176.117 -0.064 0.000 1.088 218 I CA 0.867 62.119 61.300 -0.079 0.000 1.357 218 I CB -0.149 37.807 38.000 -0.073 0.000 1.051 218 I HN 0.143 nan 8.210 nan 0.000 0.409 219 I N 0.146 120.666 120.570 -0.082 0.000 2.286 219 I HA -0.233 3.939 4.170 0.002 0.000 0.248 219 I C 2.511 178.616 176.117 -0.021 0.000 1.115 219 I CA 1.021 62.301 61.300 -0.034 0.000 1.392 219 I CB -0.408 37.587 38.000 -0.009 0.000 1.065 219 I HN 0.214 nan 8.210 nan 0.000 0.418 220 E N 0.839 121.015 120.200 -0.040 0.000 2.058 220 E HA -0.204 4.147 4.350 0.002 0.000 0.194 220 E C 2.404 178.992 176.600 -0.020 0.000 0.997 220 E CA 1.869 58.255 56.400 -0.023 0.000 0.801 220 E CB -0.444 29.237 29.700 -0.031 0.000 0.746 220 E HN 0.547 nan 8.360 nan 0.000 0.450 221 S N 0.410 116.092 115.700 -0.029 0.000 2.382 221 S HA -0.097 4.375 4.470 0.002 0.000 0.228 221 S C 2.222 176.810 174.600 -0.019 0.000 1.027 221 S CA 0.855 59.040 58.200 -0.024 0.000 0.991 221 S CB -0.501 62.682 63.200 -0.029 0.000 0.823 221 S HN 0.184 nan 8.310 nan 0.000 0.469 222 I N 1.563 122.123 120.570 -0.016 0.000 2.163 222 I HA -0.136 4.035 4.170 0.002 0.000 0.240 222 I C 2.773 178.887 176.117 -0.004 0.000 1.081 222 I CA 1.347 62.641 61.300 -0.009 0.000 1.353 222 I CB -0.309 37.691 38.000 0.000 0.000 1.054 222 I HN 0.263 nan 8.210 nan 0.000 0.407 223 K N 0.581 120.982 120.400 0.002 0.000 2.160 223 K HA -0.217 4.104 4.320 0.002 0.000 0.206 223 K C 1.549 178.149 176.600 -0.000 0.000 1.047 223 K CA 1.528 57.819 56.287 0.007 0.000 0.930 223 K CB -0.167 32.341 32.500 0.013 0.000 0.720 223 K HN 0.310 nan 8.250 nan 0.000 0.450 224 D N 0.715 121.112 120.400 -0.006 0.000 2.219 224 D HA -0.042 4.599 4.640 0.002 0.000 0.205 224 D C 0.990 177.282 176.300 -0.013 0.000 0.970 224 D CA 0.583 54.577 54.000 -0.009 0.000 0.851 224 D CB -0.092 40.701 40.800 -0.012 0.000 0.943 224 D HN 0.110 nan 8.370 nan 0.000 0.488 225 L N 0.000 121.213 121.223 -0.017 0.000 2.949 225 L HA 0.000 4.341 4.340 0.002 0.000 0.249 225 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 225 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502