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 1l3b_1_F DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.193 176.117 0.126 0.000 1.063 2 I CA 0.000 61.332 61.300 0.054 0.000 1.566 2 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 3 P HA 0.197 nan 4.420 nan 0.000 0.275 3 P C -0.336 177.072 177.300 0.179 0.000 1.270 3 P CA -0.052 63.112 63.100 0.106 0.000 0.791 3 P CB 0.763 32.500 31.700 0.060 0.000 1.089 4 D N -0.982 119.496 120.400 0.131 0.000 2.348 4 D HA -0.009 4.631 4.640 0.000 0.000 0.248 4 D C -0.098 176.284 176.300 0.137 0.000 1.142 4 D CA 0.764 54.841 54.000 0.130 0.000 0.904 4 D CB -0.702 40.133 40.800 0.058 0.000 0.901 4 D HN 0.462 nan 8.370 nan 0.000 0.523 5 D N -1.683 118.801 120.400 0.140 0.000 2.908 5 D HA 0.155 4.795 4.640 0.000 0.000 0.361 5 D C 0.495 176.848 176.300 0.089 0.000 1.416 5 D CA -0.349 53.713 54.000 0.105 0.000 0.796 5 D CB 0.090 40.926 40.800 0.060 0.000 1.185 5 D HN -0.030 nan 8.370 nan 0.000 0.451 6 E N -0.838 119.433 120.200 0.119 0.000 2.633 6 E HA 0.211 4.561 4.350 0.000 0.000 0.222 6 E C -0.182 176.384 176.600 -0.056 0.000 0.899 6 E CA -0.322 56.075 56.400 -0.005 0.000 1.292 6 E CB 0.664 30.307 29.700 -0.095 0.000 1.257 6 E HN 0.115 nan 8.360 nan 0.000 0.626 7 F N 0.838 120.804 119.950 0.027 0.000 2.331 7 F HA 0.256 4.783 4.527 0.000 0.000 0.293 7 F C 0.896 176.705 175.800 0.016 0.000 1.277 7 F CA -0.140 57.874 58.000 0.023 0.000 1.204 7 F CB 0.418 39.426 39.000 0.012 0.000 1.374 7 F HN -0.162 nan 8.300 nan 0.000 0.520 8 I N 1.688 122.402 120.570 0.241 0.000 2.276 8 I HA 0.143 4.313 4.170 0.000 0.000 0.290 8 I C -0.189 175.995 176.117 0.112 0.000 1.109 8 I CA -0.391 60.986 61.300 0.127 0.000 1.229 8 I CB 0.157 38.212 38.000 0.092 0.000 1.452 8 I HN 0.361 nan 8.210 nan 0.000 0.497 9 K N 5.803 126.259 120.400 0.093 0.000 2.322 9 K HA 0.180 4.500 4.320 0.000 0.000 0.283 9 K C -0.296 176.327 176.600 0.037 0.000 1.042 9 K CA -0.196 56.126 56.287 0.058 0.000 0.958 9 K CB 0.711 33.242 32.500 0.052 0.000 0.984 9 K HN 0.514 nan 8.250 nan 0.000 0.473 10 N N 4.390 123.105 118.700 0.024 0.000 2.272 10 N HA 0.269 5.009 4.740 0.000 0.000 0.305 10 N C -1.944 173.572 175.510 0.010 0.000 1.103 10 N CA -1.986 51.074 53.050 0.017 0.000 0.791 10 N CB 1.762 40.258 38.487 0.016 0.000 1.356 10 N HN 0.367 nan 8.380 nan 0.000 0.486 11 P HA -0.132 nan 4.420 nan 0.000 0.218 11 P C 1.064 178.365 177.300 0.002 0.000 1.148 11 P CA 1.406 64.509 63.100 0.005 0.000 0.822 11 P CB 0.315 32.018 31.700 0.006 0.000 0.784 12 S N -1.131 114.570 115.700 0.002 0.000 2.441 12 S HA 0.050 4.520 4.470 0.000 0.000 0.224 12 S C 1.052 175.650 174.600 -0.003 0.000 1.043 12 S CA -0.084 58.116 58.200 -0.000 0.000 0.948 12 S CB -1.026 62.174 63.200 0.001 0.000 0.810 12 S HN -0.081 nan 8.310 nan 0.000 0.504 13 V N 5.788 125.700 119.914 -0.003 0.000 2.427 13 V HA 0.306 4.427 4.120 0.000 0.000 0.268 13 V C -1.464 174.619 176.094 -0.017 0.000 1.046 13 V CA -1.702 60.593 62.300 -0.009 0.000 0.970 13 V CB 0.510 32.330 31.823 -0.005 0.000 1.001 13 V HN 0.426 nan 8.190 nan 0.000 0.476 14 P HA 0.408 nan 4.420 nan 0.000 0.302 14 P C 0.419 177.683 177.300 -0.060 0.000 1.301 14 P CA 0.704 63.783 63.100 -0.035 0.000 0.745 14 P CB 0.503 32.184 31.700 -0.032 0.000 1.331 15 G N -0.952 107.804 108.800 -0.074 0.000 2.681 15 G HA2 -0.099 3.861 3.960 0.000 0.000 0.220 15 G HA3 -0.099 3.861 3.960 0.000 0.000 0.220 15 G C -2.686 172.134 174.900 -0.132 0.000 1.353 15 G CA -0.310 44.716 45.100 -0.124 0.000 0.872 15 G HN 0.707 nan 8.290 nan 0.000 0.557 16 P HA 0.386 nan 4.420 nan 0.000 0.274 16 P C 0.300 177.437 177.300 -0.272 0.000 1.256 16 P CA 0.149 62.996 63.100 -0.422 0.000 0.795 16 P CB 0.198 31.321 31.700 -0.961 0.000 1.038 17 T N -0.519 113.874 114.554 -0.267 0.000 2.901 17 T HA 0.412 4.762 4.350 0.000 0.000 0.301 17 T C 0.836 175.468 174.700 -0.114 0.000 1.012 17 T CA -0.508 61.503 62.100 -0.149 0.000 1.135 17 T CB 0.256 69.055 68.868 -0.116 0.000 0.936 17 T HN 0.605 nan 8.240 nan 0.000 0.539 21 V N 1.485 121.390 119.914 -0.016 0.000 2.323 21 V HA -0.137 3.983 4.120 0.000 0.000 0.244 21 V C 2.042 178.118 176.094 -0.030 0.000 1.041 21 V CA 2.012 64.296 62.300 -0.026 0.000 1.025 21 V CB -0.372 31.434 31.823 -0.028 0.000 0.656 21 V HN 0.170 nan 8.190 nan 0.000 0.451 22 R N -0.688 119.798 120.500 -0.022 0.000 2.127 22 R HA -0.211 4.129 4.340 0.000 0.000 0.238 22 R C 2.396 178.689 176.300 -0.012 0.000 1.134 22 R CA 1.680 57.770 56.100 -0.017 0.000 0.975 22 R CB -0.985 29.315 30.300 0.000 0.000 0.865 22 R HN 0.587 nan 8.270 nan 0.000 0.447 23 C N 0.707 120.001 119.300 -0.009 0.000 2.432 23 C HA -0.059 4.401 4.460 0.000 0.000 0.277 23 C C 2.498 177.469 174.990 -0.032 0.000 1.249 23 C CA 0.521 59.532 59.018 -0.011 0.000 1.725 23 C CB -0.894 26.843 27.740 -0.005 0.000 2.028 23 C HN 0.447 nan 8.230 nan 0.000 0.477 24 L N 0.988 122.184 121.223 -0.046 0.000 2.109 24 L HA 0.240 4.580 4.340 0.000 0.000 0.207 24 L C 1.342 178.150 176.870 -0.103 0.000 1.086 24 L CA 1.357 56.150 54.840 -0.079 0.000 0.760 24 L CB -0.677 41.332 42.059 -0.085 0.000 0.910 24 L HN 0.326 nan 8.230 nan 0.000 0.437 28 L N 1.991 123.134 121.223 -0.133 0.000 2.179 28 L HA 0.163 4.503 4.340 0.000 0.000 0.208 28 L C 2.900 179.725 176.870 -0.075 0.000 1.096 28 L CA 1.656 56.392 54.840 -0.174 0.000 0.779 28 L CB -0.475 41.376 42.059 -0.347 0.000 0.922 28 L HN 0.532 nan 8.230 nan 0.000 0.443 29 A N -0.303 122.484 122.820 -0.055 0.000 1.933 29 A HA -0.192 4.128 4.320 0.000 0.000 0.218 29 A C 0.943 178.523 177.584 -0.006 0.000 1.175 29 A CA 0.899 52.923 52.037 -0.021 0.000 0.628 29 A CB -0.277 18.712 19.000 -0.018 0.000 0.814 29 A HN 0.550 nan 8.150 nan 0.000 0.444 30 E N -1.523 118.670 120.200 -0.011 0.000 2.246 30 E HA -0.136 4.214 4.350 0.000 0.000 0.211 30 E C -2.323 174.281 176.600 0.006 0.000 1.278 30 E CA 0.217 56.617 56.400 -0.001 0.000 0.694 30 E CB -1.923 27.782 29.700 0.008 0.000 1.166 30 E HN 0.465 nan 8.360 nan 0.000 0.370 31 P HA 0.052 nan 4.420 nan 0.000 0.258 31 P C 0.295 177.601 177.300 0.010 0.000 1.187 31 P CA 0.560 63.665 63.100 0.008 0.000 0.767 31 P CB 0.848 32.551 31.700 0.005 0.000 0.770 32 G N 2.689 111.497 108.800 0.013 0.000 2.417 32 G HA2 0.192 4.152 3.960 0.000 0.000 0.334 32 G HA3 0.192 4.152 3.960 0.000 0.000 0.334 32 G C 0.683 175.591 174.900 0.013 0.000 1.150 32 G CA -0.568 44.540 45.100 0.014 0.000 0.923 32 G HN 0.175 nan 8.290 nan 0.000 0.485 33 K N 0.566 120.973 120.400 0.011 0.000 2.211 33 K HA -0.071 4.249 4.320 0.000 0.000 0.204 33 K C 0.923 177.531 176.600 0.013 0.000 1.047 33 K CA 0.835 57.128 56.287 0.010 0.000 0.935 33 K CB 0.097 32.602 32.500 0.008 0.000 0.728 33 K HN 0.426 nan 8.250 nan 0.000 0.452 34 N N 1.643 120.353 118.700 0.016 0.000 2.327 34 N HA 0.030 4.770 4.740 0.000 0.000 0.231 34 N C -0.501 175.025 175.510 0.027 0.000 1.130 34 N CA 0.163 53.225 53.050 0.020 0.000 0.845 34 N CB 0.375 38.874 38.487 0.019 0.000 1.073 34 N HN 0.083 nan 8.380 nan 0.000 0.496 35 D N -0.070 120.346 120.400 0.028 0.000 2.268 35 D HA 0.368 5.008 4.640 0.000 0.000 0.249 35 D C -0.013 176.316 176.300 0.050 0.000 1.008 35 D CA -0.360 53.662 54.000 0.037 0.000 0.939 35 D CB 2.557 43.377 40.800 0.032 0.000 1.170 35 D HN -0.264 nan 8.370 nan 0.000 0.468 36 V N 0.478 120.433 119.914 0.068 0.000 2.555 36 V HA 0.792 4.912 4.120 0.000 0.000 0.302 36 V C -0.144 176.015 176.094 0.108 0.000 1.038 36 V CA -0.676 61.691 62.300 0.112 0.000 0.887 36 V CB 1.507 33.414 31.823 0.140 0.000 0.991 36 V HN 0.719 nan 8.190 nan 0.000 0.434 37 A N 3.432 126.333 122.820 0.136 0.000 2.498 37 A HA 0.920 5.240 4.320 0.000 0.000 0.298 37 A C -1.282 176.399 177.584 0.161 0.000 1.075 37 A CA -0.695 51.407 52.037 0.109 0.000 0.714 37 A CB 2.244 21.280 19.000 0.060 0.000 1.299 37 A HN 1.139 nan 8.150 nan 0.000 0.407 38 V N 1.039 121.016 119.914 0.106 0.000 2.656 38 V HA 0.575 4.695 4.120 0.000 0.000 0.307 38 V C -1.462 174.667 176.094 0.058 0.000 1.051 38 V CA -0.584 61.780 62.300 0.108 0.000 0.893 38 V CB 1.857 33.717 31.823 0.061 0.000 0.999 38 V HN 0.877 nan 8.190 nan 0.000 0.426 39 D N 4.884 125.318 120.400 0.057 0.000 2.460 39 D HA 0.314 4.954 4.640 0.000 0.000 0.232 39 D C -0.658 175.654 176.300 0.021 0.000 1.079 39 D CA -0.080 53.936 54.000 0.028 0.000 0.864 39 D CB 1.888 42.700 40.800 0.021 0.000 1.048 39 D HN 0.431 nan 8.370 nan 0.000 0.523 40 V N 2.292 122.211 119.914 0.009 0.000 2.356 40 V HA 0.386 4.506 4.120 0.000 0.000 0.258 40 V C 1.094 177.186 176.094 -0.003 0.000 1.065 40 V CA -0.160 62.142 62.300 0.004 0.000 0.935 40 V CB 0.714 32.536 31.823 -0.002 0.000 1.061 40 V HN 0.821 nan 8.190 nan 0.000 0.484 41 G N 3.929 112.728 108.800 -0.002 0.000 2.545 41 G HA2 -0.212 3.748 3.960 0.000 0.000 0.279 41 G HA3 -0.212 3.748 3.960 0.000 0.000 0.279 41 G C 0.489 175.379 174.900 -0.017 0.000 1.131 41 G CA -0.177 44.917 45.100 -0.009 0.000 1.100 41 G HN 1.304 nan 8.290 nan 0.000 0.525 42 C N -0.233 119.060 119.300 -0.011 0.000 2.452 42 C HA 0.415 4.875 4.460 0.000 0.000 0.300 42 C C 2.865 177.832 174.990 -0.038 0.000 1.509 42 C CA 0.312 59.319 59.018 -0.018 0.000 1.722 42 C CB -1.660 26.077 27.740 -0.005 0.000 1.591 42 C HN 2.406 nan 8.230 nan 0.000 0.592 43 G N 1.711 110.486 108.800 -0.041 0.000 3.523 43 G HA2 -0.401 3.559 3.960 0.000 0.000 0.361 43 G HA3 -0.401 3.559 3.960 0.000 0.000 0.361 43 G C 0.852 175.717 174.900 -0.059 0.000 1.349 43 G CA 1.669 46.733 45.100 -0.060 0.000 1.173 43 G HN 0.779 nan 8.290 nan 0.000 0.709 44 T N 0.433 114.930 114.554 -0.096 0.000 3.170 44 T HA 0.513 4.863 4.350 0.000 0.000 0.288 44 T C 1.593 176.306 174.700 0.022 0.000 0.992 44 T CA 1.339 63.407 62.100 -0.054 0.000 0.909 44 T CB 0.618 69.413 68.868 -0.122 0.000 1.133 44 T HN 2.302 nan 8.240 nan 0.000 0.530 45 G N 1.140 109.937 108.800 -0.004 0.000 2.194 45 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 45 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 45 G C 1.221 176.173 174.900 0.086 0.000 0.987 45 G CA 0.148 45.279 45.100 0.052 0.000 0.635 45 G HN 0.651 nan 8.290 nan 0.000 0.520 46 G N 0.621 109.416 108.800 -0.009 0.000 2.631 46 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 46 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 46 G C 1.850 176.777 174.900 0.045 0.000 1.214 46 G CA 2.886 47.991 45.100 0.008 0.000 0.785 46 G HN 1.131 nan 8.290 nan 0.000 0.596 47 V N 0.739 120.645 119.914 -0.013 0.000 2.261 47 V HA -0.205 3.915 4.120 0.000 0.000 0.246 47 V C 3.153 179.251 176.094 0.007 0.000 1.047 47 V CA 2.515 64.813 62.300 -0.003 0.000 1.015 47 V CB -1.275 30.537 31.823 -0.019 0.000 0.642 47 V HN 0.456 nan 8.190 nan 0.000 0.446 48 T N 0.861 115.417 114.554 0.003 0.000 2.649 48 T HA -0.286 4.064 4.350 0.000 0.000 0.268 48 T C 1.899 176.594 174.700 -0.008 0.000 1.036 48 T CA 2.236 64.335 62.100 -0.002 0.000 1.157 48 T CB -0.508 68.358 68.868 -0.004 0.000 0.861 48 T HN 0.294 nan 8.240 nan 0.000 0.445 49 L N 1.498 122.720 121.223 -0.003 0.000 1.989 49 L HA -0.106 4.234 4.340 0.000 0.000 0.211 49 L C 2.356 179.222 176.870 -0.008 0.000 1.071 49 L CA 1.882 56.703 54.840 -0.033 0.000 0.749 49 L CB -0.849 41.179 42.059 -0.051 0.000 0.890 49 L HN 0.132 nan 8.230 nan 0.000 0.431 50 E N -0.204 120.008 120.200 0.021 0.000 2.017 50 E HA -0.218 4.132 4.350 0.000 0.000 0.193 50 E C 2.384 178.990 176.600 0.011 0.000 0.997 50 E CA 1.648 58.063 56.400 0.025 0.000 0.804 50 E CB -0.660 29.058 29.700 0.030 0.000 0.757 50 E HN 0.517 nan 8.360 nan 0.000 0.448 51 L N 0.770 121.997 121.223 0.006 0.000 2.043 51 L HA -0.240 4.100 4.340 0.000 0.000 0.212 51 L C 2.574 179.442 176.870 -0.004 0.000 1.075 51 L CA 1.219 56.060 54.840 0.002 0.000 0.752 51 L CB -0.561 41.500 42.059 0.004 0.000 0.891 51 L HN 0.092 nan 8.230 nan 0.000 0.432 52 A N 0.284 123.096 122.820 -0.012 0.000 1.869 52 A HA -0.245 4.075 4.320 0.000 0.000 0.218 52 A C 2.176 179.751 177.584 -0.015 0.000 1.203 52 A CA 2.059 54.082 52.037 -0.023 0.000 0.638 52 A CB -1.483 17.497 19.000 -0.033 0.000 0.831 52 A HN 0.474 nan 8.150 nan 0.000 0.450 53 G N -2.196 106.601 108.800 -0.005 0.000 2.990 53 G HA2 0.106 4.066 3.960 0.000 0.000 0.206 53 G HA3 0.106 4.066 3.960 0.000 0.000 0.206 53 G C 1.240 176.142 174.900 0.004 0.000 1.169 53 G CA 0.580 45.682 45.100 0.003 0.000 0.819 53 G HN 0.508 nan 8.290 nan 0.000 0.517 54 R N -1.177 119.324 120.500 0.002 0.000 2.555 54 R HA 0.224 4.564 4.340 0.000 0.000 0.312 54 R C 0.478 176.780 176.300 0.004 0.000 0.938 54 R CA 0.184 56.286 56.100 0.004 0.000 1.112 54 R CB 0.976 31.279 30.300 0.005 0.000 1.535 54 R HN 0.305 nan 8.270 nan 0.000 0.525 55 V N -2.678 117.237 119.914 0.001 0.000 3.285 55 V HA 0.475 4.595 4.120 0.000 0.000 0.302 55 V C 0.680 176.774 176.094 -0.000 0.000 1.247 55 V CA -0.793 61.510 62.300 0.005 0.000 1.035 55 V CB 1.684 33.514 31.823 0.010 0.000 1.223 55 V HN -0.067 nan 8.190 nan 0.000 0.475 56 R N -0.747 119.756 120.500 0.005 0.000 2.265 56 R HA 0.472 4.812 4.340 0.000 0.000 0.194 56 R C 0.493 176.783 176.300 -0.017 0.000 0.931 56 R CA 0.092 56.192 56.100 -0.000 0.000 1.032 56 R CB 0.401 30.709 30.300 0.013 0.000 0.980 56 R HN 0.808 nan 8.270 nan 0.000 0.497 57 R N -1.001 119.484 120.500 -0.023 0.000 2.858 57 R HA 0.252 4.592 4.340 0.000 0.000 0.252 57 R C -2.205 174.043 176.300 -0.087 0.000 1.063 57 R CA -0.421 55.624 56.100 -0.092 0.000 0.955 57 R CB 1.886 32.134 30.300 -0.086 0.000 1.259 57 R HN -0.075 nan 8.270 nan 0.000 0.477 58 V N 4.475 124.273 119.914 -0.193 0.000 2.569 58 V HA 0.431 4.551 4.120 0.000 0.000 0.301 58 V C -1.366 174.611 176.094 -0.196 0.000 1.044 58 V CA -0.699 61.544 62.300 -0.096 0.000 0.874 58 V CB 1.728 33.523 31.823 -0.046 0.000 1.002 58 V HN 0.647 nan 8.190 nan 0.000 0.424 59 Y N 3.259 123.559 120.300 -0.001 0.000 2.454 59 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 59 Y C 0.723 176.621 175.900 -0.003 0.000 0.970 59 Y CA -0.496 57.604 58.100 -0.001 0.000 1.204 59 Y CB 1.292 39.752 38.460 0.000 0.000 1.122 59 Y HN 0.699 nan 8.280 nan 0.000 0.514 60 A N 5.602 128.469 122.820 0.079 0.000 2.320 60 A HA 0.702 5.022 4.320 0.000 0.000 0.287 60 A C -0.383 177.237 177.584 0.059 0.000 1.181 60 A CA -0.393 51.674 52.037 0.051 0.000 0.831 60 A CB 0.020 19.029 19.000 0.015 0.000 1.102 60 A HN 0.793 nan 8.150 nan 0.000 0.513 61 I N 2.023 122.621 120.570 0.047 0.000 2.569 61 I HA 0.491 4.661 4.170 0.000 0.000 0.296 61 I C -0.749 175.379 176.117 0.019 0.000 1.028 61 I CA -0.466 60.856 61.300 0.037 0.000 1.082 61 I CB 2.270 40.291 38.000 0.035 0.000 1.264 61 I HN 0.666 nan 8.210 nan 0.000 0.429 62 D N 3.045 123.454 120.400 0.015 0.000 2.653 62 D HA 0.298 4.938 4.640 0.000 0.000 0.258 62 D C -0.563 175.742 176.300 0.007 0.000 1.252 62 D CA -0.516 53.489 54.000 0.007 0.000 0.777 62 D CB 2.011 42.814 40.800 0.004 0.000 1.339 62 D HN 0.470 nan 8.370 nan 0.000 0.422 63 R N 0.476 120.979 120.500 0.004 0.000 2.432 63 R HA 0.254 4.594 4.340 0.000 0.000 0.260 63 R C 0.352 176.654 176.300 0.004 0.000 0.935 63 R CA -0.403 55.700 56.100 0.004 0.000 1.080 63 R CB 0.381 30.683 30.300 0.002 0.000 1.155 63 R HN 0.062 nan 8.270 nan 0.000 0.531 64 N N 0.816 119.518 118.700 0.003 0.000 2.346 64 N HA 0.221 4.961 4.740 0.000 0.000 0.289 64 N C -2.332 173.181 175.510 0.006 0.000 1.027 64 N CA -2.253 50.799 53.050 0.003 0.000 0.864 64 N CB 2.444 40.932 38.487 0.001 0.000 1.370 64 N HN -0.277 nan 8.380 nan 0.000 0.481 65 P HA -0.043 nan 4.420 nan 0.000 0.217 65 P C 0.768 178.073 177.300 0.009 0.000 1.151 65 P CA 0.944 64.048 63.100 0.008 0.000 0.828 65 P CB 0.518 32.222 31.700 0.008 0.000 0.788 66 E N -0.118 120.087 120.200 0.009 0.000 2.171 66 E HA -0.199 4.151 4.350 0.000 0.000 0.197 66 E C 1.933 178.542 176.600 0.015 0.000 0.997 66 E CA 1.651 58.059 56.400 0.012 0.000 0.810 66 E CB -0.916 28.791 29.700 0.011 0.000 0.738 66 E HN 0.249 nan 8.360 nan 0.000 0.467 67 A N 1.290 124.117 122.820 0.011 0.000 1.874 67 A HA -0.079 4.241 4.320 0.000 0.000 0.214 67 A C 2.219 179.812 177.584 0.014 0.000 1.189 67 A CA 0.659 52.702 52.037 0.010 0.000 0.615 67 A CB -0.255 18.746 19.000 0.001 0.000 0.830 67 A HN 0.077 nan 8.150 nan 0.000 0.443 68 I N 1.550 122.127 120.570 0.011 0.000 2.099 68 I HA -0.263 3.907 4.170 0.000 0.000 0.239 68 I C 2.929 179.052 176.117 0.011 0.000 1.066 68 I CA 2.201 63.507 61.300 0.010 0.000 1.324 68 I CB -1.826 36.179 38.000 0.009 0.000 1.037 68 I HN 0.517 nan 8.210 nan 0.000 0.401 69 S N 0.516 116.223 115.700 0.012 0.000 2.365 69 S HA -0.240 4.230 4.470 0.000 0.000 0.225 69 S C 2.037 176.647 174.600 0.017 0.000 1.039 69 S CA 2.222 60.429 58.200 0.012 0.000 1.033 69 S CB -1.369 61.839 63.200 0.014 0.000 0.887 69 S HN 0.484 nan 8.310 nan 0.000 0.447 70 T N 2.211 116.781 114.554 0.027 0.000 2.652 70 T HA -0.114 4.236 4.350 0.000 0.000 0.267 70 T C 2.085 176.806 174.700 0.035 0.000 1.039 70 T CA 2.092 64.218 62.100 0.043 0.000 1.153 70 T CB -1.275 67.634 68.868 0.069 0.000 0.863 70 T HN 0.622 nan 8.240 nan 0.000 0.428 71 T N 1.522 116.094 114.554 0.030 0.000 2.746 71 T HA -0.060 4.290 4.350 0.000 0.000 0.267 71 T C 1.131 175.825 174.700 -0.011 0.000 1.039 71 T CA 0.924 63.031 62.100 0.013 0.000 1.142 71 T CB -0.266 68.607 68.868 0.009 0.000 0.866 71 T HN 0.579 nan 8.240 nan 0.000 0.444 75 L N 1.323 122.467 121.223 -0.131 0.000 2.083 75 L HA -0.101 4.239 4.340 0.000 0.000 0.209 75 L C 1.836 178.681 176.870 -0.042 0.000 1.083 75 L CA 1.532 56.309 54.840 -0.104 0.000 0.752 75 L CB -0.267 41.754 42.059 -0.064 0.000 0.899 75 L HN 0.287 nan 8.230 nan 0.000 0.433 76 Q N -0.757 119.032 119.800 -0.018 0.000 2.062 76 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 76 Q C 2.220 178.247 176.000 0.045 0.000 0.967 76 Q CA 0.551 56.360 55.803 0.010 0.000 0.832 76 Q CB -0.027 28.713 28.738 0.003 0.000 0.899 76 Q HN 0.286 nan 8.270 nan 0.000 0.442 77 R N 0.488 121.027 120.500 0.066 0.000 2.211 77 R HA -0.139 4.201 4.340 0.000 0.000 0.240 77 R C 1.379 177.801 176.300 0.204 0.000 1.144 77 R CA 1.430 57.603 56.100 0.122 0.000 0.992 77 R CB -0.615 29.771 30.300 0.143 0.000 0.869 77 R HN 0.595 nan 8.270 nan 0.000 0.462 78 H N -1.771 117.276 119.070 -0.039 0.000 2.639 78 H HA 0.211 4.767 4.556 0.000 0.000 0.267 78 H C 0.552 175.863 175.328 -0.028 0.000 0.958 78 H CA 0.322 56.347 56.048 -0.039 0.000 1.221 78 H CB 0.909 30.646 29.762 -0.042 0.000 1.446 78 H HN 0.393 nan 8.280 nan 0.000 0.512 79 G N 1.033 109.894 108.800 0.101 0.000 2.245 79 G HA2 -0.117 3.843 3.960 0.000 0.000 0.130 79 G HA3 -0.117 3.843 3.960 0.000 0.000 0.130 79 G C -0.592 174.325 174.900 0.029 0.000 1.040 79 G CA -0.142 44.986 45.100 0.046 0.000 0.713 79 G HN 0.179 nan 8.290 nan 0.000 0.488 80 L N -1.884 119.351 121.223 0.019 0.000 2.656 80 L HA 0.825 5.165 4.340 0.000 0.000 0.252 80 L C 1.283 178.143 176.870 -0.018 0.000 1.129 80 L CA 0.077 54.916 54.840 -0.002 0.000 0.962 80 L CB 1.749 43.805 42.059 -0.005 0.000 1.565 80 L HN 1.230 nan 8.230 nan 0.000 0.389 81 G N -0.278 108.504 108.800 -0.030 0.000 2.175 81 G HA2 -0.198 3.762 3.960 0.000 0.000 0.182 81 G HA3 -0.198 3.762 3.960 0.000 0.000 0.182 81 G C 0.068 174.943 174.900 -0.042 0.000 1.003 81 G CA 0.278 45.354 45.100 -0.039 0.000 0.666 81 G HN 0.653 nan 8.290 nan 0.000 0.506 82 D N 0.419 120.796 120.400 -0.038 0.000 2.349 82 D HA 0.118 4.758 4.640 0.000 0.000 0.215 82 D C 1.758 178.025 176.300 -0.055 0.000 1.016 82 D CA 0.982 54.959 54.000 -0.038 0.000 0.870 82 D CB 0.170 40.954 40.800 -0.026 0.000 0.917 82 D HN 0.482 nan 8.370 nan 0.000 0.524 83 N N -0.124 118.535 118.700 -0.069 0.000 2.299 83 N HA 0.041 4.781 4.740 0.000 0.000 0.246 83 N C -0.872 174.546 175.510 -0.154 0.000 1.254 83 N CA -0.062 52.929 53.050 -0.098 0.000 0.879 83 N CB 0.329 38.773 38.487 -0.072 0.000 1.214 83 N HN -0.129 nan 8.380 nan 0.000 0.510 84 V N 0.478 120.308 119.914 -0.141 0.000 2.628 84 V HA 0.538 4.658 4.120 0.000 0.000 0.306 84 V C -0.287 175.705 176.094 -0.169 0.000 1.045 84 V CA -0.434 61.767 62.300 -0.165 0.000 0.905 84 V CB 1.876 33.641 31.823 -0.098 0.000 0.997 84 V HN 0.131 nan 8.190 nan 0.000 0.436 85 T N 5.846 120.270 114.554 -0.217 0.000 2.912 85 T HA 0.549 4.899 4.350 0.000 0.000 0.326 85 T C -0.036 174.647 174.700 -0.029 0.000 1.080 85 T CA -0.286 61.736 62.100 -0.129 0.000 1.000 85 T CB 0.410 69.174 68.868 -0.172 0.000 1.008 85 T HN 0.355 nan 8.240 nan 0.000 0.473 89 G N 2.458 111.265 108.800 0.011 0.000 2.280 89 G HA2 -0.027 3.933 3.960 0.000 0.000 0.277 89 G HA3 -0.027 3.933 3.960 0.000 0.000 0.277 89 G C -1.525 173.379 174.900 0.007 0.000 1.288 89 G CA -0.330 44.775 45.100 0.009 0.000 1.075 89 G HN 0.517 nan 8.290 nan 0.000 0.480 90 D N 0.865 121.269 120.400 0.006 0.000 2.277 90 D HA 0.660 5.300 4.640 0.000 0.000 0.249 90 D C 1.457 177.759 176.300 0.004 0.000 1.134 90 D CA 0.833 54.836 54.000 0.004 0.000 0.863 90 D CB 1.364 42.166 40.800 0.003 0.000 1.143 90 D HN 0.865 nan 8.370 nan 0.000 0.458 91 A N 6.023 128.844 122.820 0.003 0.000 1.873 91 A HA -0.134 4.186 4.320 0.000 0.000 0.218 91 A C -0.620 176.963 177.584 -0.002 0.000 1.193 91 A CA 1.408 53.446 52.037 0.002 0.000 0.629 91 A CB -1.471 17.529 19.000 0.001 0.000 0.826 91 A HN 0.545 nan 8.150 nan 0.000 0.447 92 P HA -0.176 nan 4.420 nan 0.000 0.214 92 P C 1.139 178.436 177.300 -0.006 0.000 1.163 92 P CA 1.711 64.809 63.100 -0.004 0.000 0.889 92 P CB -0.158 31.541 31.700 -0.001 0.000 0.790 93 E N -0.685 119.513 120.200 -0.004 0.000 2.153 93 E HA -0.115 4.235 4.350 0.000 0.000 0.194 93 E C 1.987 178.583 176.600 -0.006 0.000 0.988 93 E CA 1.105 57.503 56.400 -0.004 0.000 0.811 93 E CB -0.483 29.216 29.700 -0.001 0.000 0.746 93 E HN 0.184 nan 8.360 nan 0.000 0.466 94 A N 0.579 123.396 122.820 -0.004 0.000 2.119 94 A HA -0.005 4.315 4.320 0.000 0.000 0.216 94 A C 2.025 179.597 177.584 -0.019 0.000 1.152 94 A CA 0.440 52.474 52.037 -0.003 0.000 0.708 94 A CB -0.191 18.814 19.000 0.008 0.000 0.805 94 A HN 0.118 nan 8.150 nan 0.000 0.460 95 L N -1.043 120.165 121.223 -0.025 0.000 2.179 95 L HA -0.168 4.172 4.340 0.000 0.000 0.208 95 L C 2.406 179.239 176.870 -0.061 0.000 1.096 95 L CA 0.770 55.583 54.840 -0.046 0.000 0.779 95 L CB -0.420 41.620 42.059 -0.032 0.000 0.922 95 L HN 0.458 nan 8.230 nan 0.000 0.443 96 C N 0.136 119.411 119.300 -0.041 0.000 2.422 96 C HA -0.142 4.318 4.460 0.000 0.000 0.279 96 C C 2.466 177.426 174.990 -0.049 0.000 1.305 96 C CA 0.707 59.701 59.018 -0.039 0.000 1.757 96 C CB -0.871 26.856 27.740 -0.023 0.000 1.962 96 C HN 0.440 nan 8.230 nan 0.000 0.499 97 K N 0.376 120.746 120.400 -0.049 0.000 2.459 97 K HA 0.177 4.497 4.320 0.000 0.000 0.193 97 K C 0.266 176.812 176.600 -0.089 0.000 1.030 97 K CA 0.531 56.790 56.287 -0.046 0.000 1.026 97 K CB 0.029 32.517 32.500 -0.020 0.000 0.809 97 K HN 0.519 nan 8.250 nan 0.000 0.504 98 I N 1.948 122.424 120.570 -0.156 0.000 2.488 98 I HA 0.202 4.372 4.170 0.000 0.000 0.299 98 I C -2.218 173.723 176.117 -0.294 0.000 0.984 98 I CA -2.876 58.224 61.300 -0.334 0.000 1.250 98 I CB 0.934 38.656 38.000 -0.464 0.000 1.389 98 I HN -0.256 nan 8.210 nan 0.000 0.488 99 P HA 0.020 nan 4.420 nan 0.000 0.274 99 P C -1.015 176.188 177.300 -0.161 0.000 1.264 99 P CA -0.274 62.714 63.100 -0.188 0.000 0.795 99 P CB 0.367 31.993 31.700 -0.123 0.000 1.064 100 D N 0.349 120.705 120.400 -0.074 0.000 2.399 100 D HA 0.117 4.757 4.640 0.000 0.000 0.241 100 D C 0.249 176.534 176.300 -0.025 0.000 1.133 100 D CA 0.486 54.462 54.000 -0.040 0.000 0.890 100 D CB 0.242 41.036 40.800 -0.011 0.000 1.201 100 D HN 0.183 nan 8.370 nan 0.000 0.432 101 I N -1.679 118.887 120.570 -0.007 0.000 2.910 101 I HA 0.363 4.533 4.170 0.000 0.000 0.310 101 I C 0.001 176.140 176.117 0.037 0.000 1.043 101 I CA -0.686 60.627 61.300 0.020 0.000 1.053 101 I CB 1.963 39.973 38.000 0.016 0.000 1.242 101 I HN 0.202 nan 8.210 nan 0.000 0.452 102 D N 2.500 122.928 120.400 0.046 0.000 2.525 102 D HA 0.329 4.969 4.640 0.000 0.000 0.248 102 D C 0.439 176.763 176.300 0.041 0.000 1.000 102 D CA 1.088 55.116 54.000 0.046 0.000 0.923 102 D CB 1.561 42.387 40.800 0.044 0.000 1.101 102 D HN 0.414 nan 8.370 nan 0.000 0.493 103 I N 1.050 121.642 120.570 0.038 0.000 2.465 103 I HA 0.461 4.631 4.170 0.000 0.000 0.291 103 I C -0.839 175.291 176.117 0.021 0.000 1.014 103 I CA -0.780 60.535 61.300 0.026 0.000 1.093 103 I CB 2.275 40.289 38.000 0.024 0.000 1.267 103 I HN -0.168 nan 8.210 nan 0.000 0.431 104 A N 6.274 129.095 122.820 0.001 0.000 2.353 104 A HA 0.791 5.111 4.320 0.000 0.000 0.299 104 A C -1.085 176.488 177.584 -0.017 0.000 1.089 104 A CA -0.495 51.538 52.037 -0.007 0.000 0.736 104 A CB 1.404 20.391 19.000 -0.023 0.000 1.195 104 A HN 0.406 nan 8.150 nan 0.000 0.447 105 V N 2.848 122.756 119.914 -0.009 0.000 2.459 105 V HA 0.540 4.660 4.120 0.000 0.000 0.295 105 V C -0.398 175.687 176.094 -0.016 0.000 1.029 105 V CA -0.525 61.766 62.300 -0.015 0.000 0.874 105 V CB 1.632 33.448 31.823 -0.011 0.000 0.985 105 V HN 0.649 nan 8.190 nan 0.000 0.438 106 V N 4.176 124.077 119.914 -0.022 0.000 2.444 106 V HA 0.728 4.848 4.120 0.000 0.000 0.294 106 V C 0.699 176.782 176.094 -0.018 0.000 1.022 106 V CA 0.303 62.591 62.300 -0.020 0.000 0.850 106 V CB 1.286 33.094 31.823 -0.026 0.000 0.992 106 V HN 0.959 nan 8.190 nan 0.000 0.426 107 G N 3.308 112.098 108.800 -0.017 0.000 3.223 107 G HA2 0.479 4.439 3.960 0.000 0.000 0.198 107 G HA3 0.479 4.439 3.960 0.000 0.000 0.198 107 G C 0.668 175.560 174.900 -0.015 0.000 1.980 107 G CA 0.077 45.165 45.100 -0.019 0.000 0.828 107 G HN 1.004 nan 8.290 nan 0.000 0.680 108 G N -0.398 108.393 108.800 -0.015 0.000 2.321 108 G HA2 0.324 4.284 3.960 0.000 0.000 0.237 108 G HA3 0.324 4.284 3.960 0.000 0.000 0.237 108 G C 0.881 175.777 174.900 -0.007 0.000 1.282 108 G CA 0.826 45.920 45.100 -0.011 0.000 0.886 108 G HN 0.654 nan 8.290 nan 0.000 0.528 109 S N 1.239 116.937 115.700 -0.003 0.000 2.517 109 S HA 0.289 4.759 4.470 0.000 0.000 0.228 109 S C 2.311 176.913 174.600 0.002 0.000 1.060 109 S CA 1.419 59.619 58.200 0.000 0.000 0.937 109 S CB -0.519 62.684 63.200 0.004 0.000 0.840 109 S HN 2.139 nan 8.310 nan 0.000 0.546 110 G N 0.394 109.195 108.800 0.002 0.000 2.302 110 G HA2 -0.173 3.787 3.960 0.000 0.000 0.263 110 G HA3 -0.173 3.787 3.960 0.000 0.000 0.263 110 G C 1.313 176.216 174.900 0.005 0.000 0.995 110 G CA 0.867 45.968 45.100 0.003 0.000 0.622 110 G HN 1.849 nan 8.290 nan 0.000 0.538 111 G N -1.174 107.631 108.800 0.007 0.000 2.425 111 G HA2 -0.078 3.882 3.960 0.000 0.000 0.177 111 G HA3 -0.078 3.882 3.960 0.000 0.000 0.177 111 G C 0.275 175.180 174.900 0.010 0.000 0.999 111 G CA 0.813 45.919 45.100 0.010 0.000 0.723 111 G HN 0.698 nan 8.290 nan 0.000 0.491 112 E N 0.104 120.308 120.200 0.007 0.000 2.451 112 E HA 0.305 4.655 4.350 0.000 0.000 0.194 112 E C 2.035 178.639 176.600 0.005 0.000 1.027 112 E CA -0.474 55.929 56.400 0.006 0.000 0.914 112 E CB 0.430 30.132 29.700 0.004 0.000 1.054 112 E HN 0.320 nan 8.360 nan 0.000 0.461 113 L N 1.439 122.666 121.223 0.006 0.000 1.990 113 L HA -0.295 4.045 4.340 0.000 0.000 0.213 113 L C 2.456 179.327 176.870 0.003 0.000 1.072 113 L CA 2.102 56.944 54.840 0.003 0.000 0.755 113 L CB -0.421 41.642 42.059 0.006 0.000 0.889 113 L HN 0.182 nan 8.230 nan 0.000 0.432 114 Q N -0.670 119.136 119.800 0.009 0.000 2.002 114 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 114 Q C 2.247 178.254 176.000 0.011 0.000 0.988 114 Q CA 2.310 58.120 55.803 0.011 0.000 0.843 114 Q CB -0.353 28.396 28.738 0.018 0.000 0.908 114 Q HN 0.689 nan 8.270 nan 0.000 0.420 115 E N 0.109 120.316 120.200 0.010 0.000 2.070 115 E HA -0.232 4.119 4.350 0.000 0.000 0.197 115 E C 2.030 178.634 176.600 0.007 0.000 1.004 115 E CA 1.577 57.982 56.400 0.009 0.000 0.805 115 E CB -0.267 29.437 29.700 0.007 0.000 0.744 115 E HN 0.526 nan 8.360 nan 0.000 0.451 116 I N 0.752 121.323 120.570 0.003 0.000 2.163 116 I HA -0.313 3.857 4.170 0.000 0.000 0.243 116 I C 2.496 178.611 176.117 -0.003 0.000 1.085 116 I CA 1.037 62.336 61.300 -0.002 0.000 1.347 116 I CB -0.249 37.747 38.000 -0.005 0.000 1.044 116 I HN 0.265 nan 8.210 nan 0.000 0.408 117 L N 0.016 121.237 121.223 -0.004 0.000 2.056 117 L HA -0.194 4.146 4.340 0.000 0.000 0.207 117 L C 2.776 179.662 176.870 0.028 0.000 1.078 117 L CA 1.318 56.154 54.840 -0.007 0.000 0.749 117 L CB -0.585 41.462 42.059 -0.019 0.000 0.901 117 L HN 0.168 nan 8.230 nan 0.000 0.433 118 R N 0.211 120.731 120.500 0.033 0.000 2.083 118 R HA -0.170 4.170 4.340 0.000 0.000 0.237 118 R C 2.268 178.592 176.300 0.041 0.000 1.137 118 R CA 1.556 57.684 56.100 0.046 0.000 0.951 118 R CB -0.466 29.852 30.300 0.030 0.000 0.851 118 R HN 0.330 nan 8.270 nan 0.000 0.434 119 I N 0.513 121.096 120.570 0.022 0.000 2.286 119 I HA -0.273 3.897 4.170 0.000 0.000 0.248 119 I C 2.211 178.339 176.117 0.018 0.000 1.115 119 I CA 1.342 62.650 61.300 0.013 0.000 1.392 119 I CB -0.269 37.731 38.000 0.001 0.000 1.065 119 I HN 0.169 nan 8.210 nan 0.000 0.418 120 I N 0.657 121.240 120.570 0.021 0.000 2.439 120 I HA -0.251 3.919 4.170 0.000 0.000 0.251 120 I C 2.629 178.791 176.117 0.076 0.000 1.139 120 I CA 1.083 62.397 61.300 0.023 0.000 1.438 120 I CB -0.307 37.690 38.000 -0.007 0.000 1.085 120 I HN 0.200 nan 8.210 nan 0.000 0.427 121 K N 0.871 121.346 120.400 0.124 0.000 2.103 121 K HA -0.185 4.135 4.320 0.000 0.000 0.204 121 K C 1.321 177.993 176.600 0.119 0.000 1.052 121 K CA 1.467 57.891 56.287 0.229 0.000 0.945 121 K CB 0.031 32.700 32.500 0.282 0.000 0.722 121 K HN 0.219 nan 8.250 nan 0.000 0.443 122 D N 0.859 121.298 120.400 0.065 0.000 2.269 122 D HA -0.079 4.561 4.640 0.000 0.000 0.208 122 D C 1.121 177.434 176.300 0.021 0.000 0.963 122 D CA 1.070 55.088 54.000 0.030 0.000 0.864 122 D CB 0.236 41.046 40.800 0.016 0.000 0.936 122 D HN 0.323 nan 8.370 nan 0.000 0.505 123 K N -0.225 120.190 120.400 0.024 0.000 2.353 123 K HA 0.119 4.439 4.320 0.000 0.000 0.195 123 K C 0.425 177.039 176.600 0.023 0.000 1.031 123 K CA -0.451 55.840 56.287 0.007 0.000 1.079 123 K CB 0.814 33.304 32.500 -0.017 0.000 0.857 123 K HN -0.047 nan 8.250 nan 0.000 0.535 124 L N 3.107 124.364 121.223 0.057 0.000 2.500 124 L HA 0.010 4.350 4.340 0.000 0.000 0.272 124 L C -0.216 176.693 176.870 0.065 0.000 1.149 124 L CA 0.464 55.351 54.840 0.079 0.000 0.897 124 L CB 0.065 42.221 42.059 0.161 0.000 1.178 124 L HN -0.042 nan 8.230 nan 0.000 0.473 125 K N 5.972 126.402 120.400 0.050 0.000 2.319 125 K HA 0.188 4.508 4.320 0.000 0.000 0.265 125 K C -2.159 174.470 176.600 0.048 0.000 1.000 125 K CA -1.422 54.888 56.287 0.039 0.000 0.943 125 K CB -0.088 32.432 32.500 0.034 0.000 0.950 125 K HN 0.470 nan 8.250 nan 0.000 0.485 126 P HA -0.082 nan 4.420 nan 0.000 0.265 126 P C 0.310 177.637 177.300 0.044 0.000 1.187 126 P CA 0.824 63.943 63.100 0.031 0.000 0.766 126 P CB 0.393 32.101 31.700 0.014 0.000 0.820 127 G N 1.560 110.393 108.800 0.056 0.000 2.160 127 G HA2 -0.170 3.790 3.960 0.000 0.000 0.251 127 G HA3 -0.170 3.790 3.960 0.000 0.000 0.251 127 G C 0.658 175.604 174.900 0.077 0.000 1.008 127 G CA -0.113 45.024 45.100 0.063 0.000 0.724 127 G HN 0.885 nan 8.290 nan 0.000 0.514 128 G N -0.969 107.891 108.800 0.100 0.000 2.616 128 G HA2 0.612 4.572 3.960 0.000 0.000 0.268 128 G HA3 0.612 4.572 3.960 0.000 0.000 0.268 128 G C 0.009 174.965 174.900 0.093 0.000 1.213 128 G CA -0.585 44.570 45.100 0.092 0.000 0.926 128 G HN 0.549 nan 8.290 nan 0.000 0.523 129 R N -1.108 119.423 120.500 0.052 0.000 2.628 129 R HA 0.518 4.858 4.340 0.000 0.000 0.288 129 R C -0.756 175.526 176.300 -0.029 0.000 0.980 129 R CA -0.477 55.638 56.100 0.026 0.000 0.891 129 R CB 2.281 32.602 30.300 0.036 0.000 1.188 129 R HN 0.359 nan 8.270 nan 0.000 0.450 130 I N 4.530 125.042 120.570 -0.096 0.000 2.418 130 I HA 0.454 4.624 4.170 0.000 0.000 0.287 130 I C -0.596 175.478 176.117 -0.073 0.000 1.008 130 I CA -0.617 60.595 61.300 -0.146 0.000 1.104 130 I CB 1.595 39.384 38.000 -0.352 0.000 1.264 130 I HN 0.431 nan 8.210 nan 0.000 0.438 131 I N 6.806 127.353 120.570 -0.039 0.000 2.466 131 I HA 0.485 4.655 4.170 0.000 0.000 0.289 131 I C -0.711 175.398 176.117 -0.014 0.000 1.026 131 I CA -0.851 60.451 61.300 0.002 0.000 1.078 131 I CB 2.188 40.187 38.000 -0.002 0.000 1.249 131 I HN 0.158 nan 8.210 nan 0.000 0.429 132 V N 4.181 124.095 119.914 -0.001 0.000 2.680 132 V HA 0.525 4.645 4.120 0.000 0.000 0.309 132 V C -0.022 176.075 176.094 0.004 0.000 1.052 132 V CA -0.486 61.808 62.300 -0.010 0.000 0.908 132 V CB 2.201 34.011 31.823 -0.022 0.000 1.001 132 V HN 0.722 nan 8.190 nan 0.000 0.431 133 T N 3.134 117.685 114.554 -0.004 0.000 2.855 133 T HA 0.798 5.148 4.350 0.000 0.000 0.281 133 T C -0.249 174.451 174.700 -0.000 0.000 1.007 133 T CA -0.359 61.739 62.100 -0.003 0.000 1.009 133 T CB 1.683 70.543 68.868 -0.015 0.000 0.983 133 T HN 1.038 nan 8.240 nan 0.000 0.455 134 A N 2.413 125.237 122.820 0.006 0.000 2.422 134 A HA 0.724 5.044 4.320 0.000 0.000 0.302 134 A C 0.130 177.719 177.584 0.009 0.000 1.041 134 A CA -0.619 51.423 52.037 0.010 0.000 0.708 134 A CB 0.809 19.820 19.000 0.019 0.000 1.257 134 A HN 0.702 nan 8.150 nan 0.000 0.414 135 I N 1.128 121.702 120.570 0.007 0.000 3.883 135 I HA 0.178 4.348 4.170 0.000 0.000 0.305 135 I C 0.252 176.374 176.117 0.009 0.000 1.247 135 I CA 0.788 62.091 61.300 0.005 0.000 1.350 135 I CB -0.633 37.366 38.000 -0.002 0.000 1.194 135 I HN 0.490 nan 8.210 nan 0.000 0.441 136 L N 1.108 122.339 121.223 0.013 0.000 2.307 136 L HA 0.226 4.566 4.340 0.000 0.000 0.282 136 L C 1.361 178.247 176.870 0.027 0.000 1.051 136 L CA -0.442 54.408 54.840 0.016 0.000 0.804 136 L CB 1.936 44.004 42.059 0.014 0.000 1.197 136 L HN -0.005 nan 8.230 nan 0.000 0.431 137 L N 2.560 123.798 121.223 0.025 0.000 1.990 137 L HA -0.231 4.109 4.340 0.000 0.000 0.213 137 L C 2.130 179.037 176.870 0.060 0.000 1.072 137 L CA 2.024 56.886 54.840 0.037 0.000 0.755 137 L CB -0.317 41.754 42.059 0.019 0.000 0.889 137 L HN 0.648 nan 8.230 nan 0.000 0.432 138 E N -1.165 119.061 120.200 0.043 0.000 2.331 138 E HA -0.154 4.196 4.350 0.000 0.000 0.199 138 E C 1.992 178.650 176.600 0.097 0.000 1.008 138 E CA 1.441 57.878 56.400 0.061 0.000 0.843 138 E CB -0.534 29.182 29.700 0.027 0.000 0.761 138 E HN 0.518 nan 8.360 nan 0.000 0.507 139 T N 0.176 114.772 114.554 0.071 0.000 2.937 139 T HA 0.004 4.354 4.350 0.000 0.000 0.260 139 T C 1.497 176.235 174.700 0.064 0.000 1.051 139 T CA 0.736 62.871 62.100 0.058 0.000 1.141 139 T CB 0.030 68.918 68.868 0.032 0.000 0.879 139 T HN 0.103 nan 8.240 nan 0.000 0.459 140 K N 0.701 121.147 120.400 0.076 0.000 2.002 140 K HA -0.029 4.291 4.320 0.000 0.000 0.209 140 K C 1.922 178.565 176.600 0.072 0.000 1.048 140 K CA 1.293 57.618 56.287 0.064 0.000 0.930 140 K CB -0.367 32.175 32.500 0.071 0.000 0.714 140 K HN 0.210 nan 8.250 nan 0.000 0.438 141 F N 2.413 122.361 119.950 -0.004 0.000 2.046 141 F HA -0.259 4.268 4.527 0.000 0.000 0.297 141 F C 2.472 178.270 175.800 -0.004 0.000 1.123 141 F CA 1.862 59.859 58.000 -0.004 0.000 1.199 141 F CB -0.230 38.768 39.000 -0.003 0.000 0.972 141 F HN 0.001 nan 8.300 nan 0.000 0.474 142 E N 1.180 121.493 120.200 0.190 0.000 2.049 142 E HA -0.119 4.231 4.350 0.000 0.000 0.198 142 E C 1.204 177.781 176.600 -0.039 0.000 1.007 142 E CA 1.032 57.480 56.400 0.080 0.000 0.809 142 E CB -0.801 28.960 29.700 0.102 0.000 0.749 142 E HN 0.448 nan 8.360 nan 0.000 0.450 146 C N 1.799 121.048 119.300 -0.085 0.000 2.432 146 C HA 0.040 4.500 4.460 0.000 0.000 0.277 146 C C 2.460 177.449 174.990 -0.001 0.000 1.249 146 C CA 1.049 60.050 59.018 -0.027 0.000 1.725 146 C CB -1.214 26.517 27.740 -0.016 0.000 2.028 146 C HN 0.519 nan 8.230 nan 0.000 0.477 147 L N 0.194 121.403 121.223 -0.024 0.000 2.265 147 L HA -0.106 4.234 4.340 0.000 0.000 0.215 147 L C 2.900 179.823 176.870 0.088 0.000 1.117 147 L CA 1.271 56.124 54.840 0.023 0.000 0.782 147 L CB -0.565 41.450 42.059 -0.074 0.000 0.914 147 L HN 0.417 nan 8.230 nan 0.000 0.441 148 R N -0.262 120.244 120.500 0.010 0.000 2.062 148 R HA -0.104 4.236 4.340 0.000 0.000 0.226 148 R C 1.856 178.169 176.300 0.022 0.000 1.125 148 R CA 1.310 57.415 56.100 0.008 0.000 0.966 148 R CB -0.223 30.050 30.300 -0.045 0.000 0.861 148 R HN 0.250 nan 8.270 nan 0.000 0.433 149 D N 0.969 121.377 120.400 0.013 0.000 2.149 149 D HA -0.143 4.497 4.640 0.000 0.000 0.198 149 D C 1.660 177.976 176.300 0.027 0.000 0.990 149 D CA 1.050 55.058 54.000 0.013 0.000 0.839 149 D CB -0.124 40.682 40.800 0.010 0.000 0.948 149 D HN 0.167 nan 8.370 nan 0.000 0.460 150 L N -0.511 120.761 121.223 0.082 0.000 2.633 150 L HA 0.057 4.397 4.340 0.000 0.000 0.235 150 L C 1.510 178.366 176.870 -0.024 0.000 1.163 150 L CA 0.615 55.520 54.840 0.108 0.000 0.859 150 L CB -0.356 41.891 42.059 0.314 0.000 0.973 150 L HN 0.197 nan 8.230 nan 0.000 0.451 151 G N -0.964 107.821 108.800 -0.024 0.000 2.141 151 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 151 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 151 G C 0.106 174.901 174.900 -0.175 0.000 0.982 151 G CA -0.360 44.661 45.100 -0.131 0.000 0.662 151 G HN 0.193 nan 8.290 nan 0.000 0.527 152 F N 0.673 120.600 119.950 -0.038 0.000 2.380 152 F HA 0.529 5.056 4.527 0.000 0.000 0.319 152 F C 0.624 176.390 175.800 -0.057 0.000 1.113 152 F CA -0.708 57.267 58.000 -0.042 0.000 1.056 152 F CB 0.791 39.767 39.000 -0.041 0.000 1.289 152 F HN -0.116 nan 8.300 nan 0.000 0.515 153 D N 1.720 122.220 120.400 0.166 0.000 2.359 153 D HA 0.277 4.917 4.640 0.000 0.000 0.230 153 D C -0.674 175.610 176.300 -0.026 0.000 1.118 153 D CA -0.014 54.009 54.000 0.037 0.000 0.844 153 D CB 1.459 42.270 40.800 0.017 0.000 1.059 153 D HN 0.243 nan 8.370 nan 0.000 0.493 154 V N 1.281 121.155 119.914 -0.067 0.000 2.530 154 V HA 0.462 4.582 4.120 0.000 0.000 0.282 154 V C 0.162 176.116 176.094 -0.233 0.000 1.048 154 V CA -0.586 61.625 62.300 -0.148 0.000 0.997 154 V CB 1.279 33.029 31.823 -0.121 0.000 0.987 154 V HN 0.303 nan 8.190 nan 0.000 0.477 155 N N 3.484 121.938 118.700 -0.411 0.000 2.265 155 N HA 0.703 5.444 4.740 0.000 0.000 0.300 155 N C -1.319 173.949 175.510 -0.404 0.000 1.148 155 N CA -0.428 52.299 53.050 -0.538 0.000 0.772 155 N CB 2.926 40.749 38.487 -1.107 0.000 1.434 155 N HN 0.965 nan 8.380 nan 0.000 0.481 156 I N 0.030 120.508 120.570 -0.152 0.000 2.607 156 I HA 0.356 4.526 4.170 0.000 0.000 0.290 156 I C -1.276 174.910 176.117 0.115 0.000 1.129 156 I CA -0.250 61.062 61.300 0.020 0.000 1.042 156 I CB 1.934 39.929 38.000 -0.009 0.000 1.242 156 I HN 0.307 nan 8.210 nan 0.000 0.421 157 T N 5.719 120.378 114.554 0.174 0.000 2.864 157 T HA 0.326 4.676 4.350 0.000 0.000 0.299 157 T C -0.724 174.018 174.700 0.070 0.000 1.011 157 T CA -0.482 61.693 62.100 0.126 0.000 0.975 157 T CB 1.217 70.169 68.868 0.140 0.000 0.962 157 T HN 0.437 nan 8.240 nan 0.000 0.448 158 E N 3.272 123.501 120.200 0.048 0.000 2.152 158 E HA 0.274 4.624 4.350 0.000 0.000 0.285 158 E C -0.585 176.029 176.600 0.023 0.000 1.043 158 E CA -0.246 56.173 56.400 0.032 0.000 0.839 158 E CB 0.955 30.672 29.700 0.028 0.000 1.069 158 E HN 0.555 nan 8.360 nan 0.000 0.399 159 L N 4.136 125.369 121.223 0.016 0.000 2.280 159 L HA 0.314 4.654 4.340 0.000 0.000 0.287 159 L C 0.256 177.130 176.870 0.006 0.000 1.023 159 L CA -0.466 54.379 54.840 0.008 0.000 0.819 159 L CB 0.888 42.948 42.059 0.001 0.000 1.212 159 L HN 0.183 nan 8.230 nan 0.000 0.420 160 N N 5.325 124.029 118.700 0.007 0.000 2.621 160 N HA 0.441 5.181 4.740 0.000 0.000 0.237 160 N C -0.660 174.852 175.510 0.004 0.000 0.997 160 N CA -0.253 52.801 53.050 0.006 0.000 0.918 160 N CB 1.455 39.947 38.487 0.007 0.000 1.122 160 N HN 0.445 nan 8.380 nan 0.000 0.510 161 I N 1.166 121.737 120.570 0.003 0.000 2.440 161 I HA 0.536 4.706 4.170 0.000 0.000 0.294 161 I C 0.389 176.508 176.117 0.003 0.000 0.995 161 I CA -0.733 60.569 61.300 0.003 0.000 1.306 161 I CB 1.536 39.536 38.000 0.001 0.000 1.407 161 I HN 0.258 nan 8.210 nan 0.000 0.501 162 A N 6.230 129.053 122.820 0.004 0.000 2.398 162 A HA 0.785 5.105 4.320 0.000 0.000 0.301 162 A C -0.670 176.917 177.584 0.005 0.000 1.041 162 A CA -0.723 51.316 52.037 0.004 0.000 0.711 162 A CB 1.235 20.237 19.000 0.004 0.000 1.240 162 A HN 0.762 nan 8.150 nan 0.000 0.420 163 R N 0.839 121.343 120.500 0.006 0.000 2.778 163 R HA 0.625 4.965 4.340 0.000 0.000 0.277 163 R C 0.253 176.557 176.300 0.006 0.000 0.977 163 R CA -0.635 55.469 56.100 0.007 0.000 0.950 163 R CB 2.181 32.486 30.300 0.009 0.000 1.165 163 R HN 0.814 nan 8.270 nan 0.000 0.474 164 G N 1.515 110.319 108.800 0.006 0.000 2.339 164 G HA2 0.211 4.171 3.960 0.000 0.000 0.287 164 G HA3 0.211 4.171 3.960 0.000 0.000 0.287 164 G C -0.559 174.344 174.900 0.006 0.000 1.163 164 G CA -0.359 44.744 45.100 0.005 0.000 0.872 164 G HN 0.318 nan 8.290 nan 0.000 0.464 165 R N 2.206 122.709 120.500 0.005 0.000 2.445 165 R HA 0.554 4.894 4.340 0.000 0.000 0.308 165 R C 0.040 176.343 176.300 0.005 0.000 0.961 165 R CA -0.639 55.464 56.100 0.006 0.000 0.862 165 R CB 1.460 31.764 30.300 0.006 0.000 1.144 165 R HN 0.570 nan 8.270 nan 0.000 0.447 166 A N 5.769 128.592 122.820 0.004 0.000 2.450 166 A HA 0.387 4.707 4.320 0.000 0.000 0.255 166 A C -0.398 177.188 177.584 0.003 0.000 1.096 166 A CA -0.147 51.892 52.037 0.004 0.000 0.778 166 A CB 0.303 19.305 19.000 0.003 0.000 1.031 166 A HN 0.662 nan 8.150 nan 0.000 0.494 167 L N 1.294 122.519 121.223 0.003 0.000 2.323 167 L HA 0.322 4.662 4.340 0.000 0.000 0.265 167 L C 0.718 177.590 176.870 0.002 0.000 1.012 167 L CA -0.823 54.018 54.840 0.003 0.000 0.820 167 L CB 1.700 43.760 42.059 0.003 0.000 1.334 167 L HN 0.767 nan 8.230 nan 0.000 0.427 168 D N 0.314 120.715 120.400 0.002 0.000 2.144 168 D HA -0.127 4.514 4.640 0.000 0.000 0.199 168 D C 1.925 178.226 176.300 0.002 0.000 0.984 168 D CA 1.555 55.556 54.000 0.002 0.000 0.834 168 D CB 0.421 41.221 40.800 0.002 0.000 0.955 168 D HN 0.471 nan 8.370 nan 0.000 0.465 169 R N -0.981 119.520 120.500 0.002 0.000 2.161 169 R HA 0.367 4.707 4.340 0.000 0.000 0.213 169 R C 1.339 177.640 176.300 0.002 0.000 1.055 169 R CA 0.749 56.850 56.100 0.002 0.000 0.996 169 R CB 0.283 30.584 30.300 0.002 0.000 0.901 169 R HN 0.126 nan 8.270 nan 0.000 0.456 170 G N -0.540 108.261 108.800 0.002 0.000 2.452 170 G HA2 0.159 4.119 3.960 0.000 0.000 0.224 170 G HA3 0.159 4.119 3.960 0.000 0.000 0.224 170 G C -1.165 173.737 174.900 0.002 0.000 1.208 170 G CA -0.564 44.537 45.100 0.002 0.000 0.946 170 G HN 0.001 nan 8.290 nan 0.000 0.481 175 S N 5.735 121.437 115.700 0.004 0.000 2.585 175 S HA 0.774 5.244 4.470 0.000 0.000 0.277 175 S C -0.183 174.418 174.600 0.003 0.000 1.241 175 S CA -0.846 57.356 58.200 0.003 0.000 1.041 175 S CB 2.008 65.210 63.200 0.003 0.000 0.987 175 S HN 0.600 nan 8.310 nan 0.000 0.512 176 R N 1.579 122.081 120.500 0.002 0.000 2.546 176 R HA 0.412 4.752 4.340 0.000 0.000 0.266 176 R C 0.095 176.395 176.300 -0.000 0.000 1.086 176 R CA -0.673 55.427 56.100 0.000 0.000 1.160 176 R CB 0.242 30.541 30.300 -0.001 0.000 1.138 176 R HN 0.723 nan 8.270 nan 0.000 0.567 177 N N 1.439 120.138 118.700 -0.002 0.000 2.503 177 N HA 0.224 4.964 4.740 0.000 0.000 0.267 177 N C -2.238 173.272 175.510 -0.000 0.000 1.214 177 N CA -1.215 51.834 53.050 -0.001 0.000 0.959 177 N CB 0.116 38.601 38.487 -0.002 0.000 1.142 177 N HN 0.155 nan 8.380 nan 0.000 0.455 178 P HA 0.053 nan 4.420 nan 0.000 0.266 178 P C -0.755 176.548 177.300 0.004 0.000 1.195 178 P CA 0.145 63.248 63.100 0.005 0.000 0.768 178 P CB 0.630 32.335 31.700 0.008 0.000 0.838 179 V N 2.413 122.329 119.914 0.004 0.000 2.686 179 V HA 0.668 4.788 4.120 0.000 0.000 0.306 179 V C -0.102 175.998 176.094 0.010 0.000 1.065 179 V CA -0.724 61.578 62.300 0.003 0.000 0.894 179 V CB 1.904 33.724 31.823 -0.005 0.000 1.004 179 V HN 0.657 nan 8.190 nan 0.000 0.424 180 A N 5.391 128.220 122.820 0.015 0.000 2.340 180 A HA 0.945 5.265 4.320 0.000 0.000 0.331 180 A C -0.988 176.615 177.584 0.033 0.000 1.140 180 A CA -0.594 51.459 52.037 0.027 0.000 0.801 180 A CB 1.175 20.193 19.000 0.031 0.000 1.234 180 A HN 0.790 nan 8.150 nan 0.000 0.469 181 L N 2.812 124.070 121.223 0.059 0.000 2.388 181 L HA 0.340 4.680 4.340 0.000 0.000 0.267 181 L C -1.332 175.651 176.870 0.187 0.000 0.995 181 L CA -0.468 54.423 54.840 0.084 0.000 0.864 181 L CB 1.196 43.277 42.059 0.037 0.000 1.216 181 L HN 0.560 nan 8.230 nan 0.000 0.430 182 I N 4.418 125.059 120.570 0.119 0.000 2.301 182 I HA 0.204 4.374 4.170 0.000 0.000 0.292 182 I C -0.108 176.075 176.117 0.111 0.000 1.046 182 I CA -0.019 61.325 61.300 0.074 0.000 1.282 182 I CB 0.053 38.046 38.000 -0.012 0.000 1.409 182 I HN 0.294 nan 8.210 nan 0.000 0.484 183 Y N 2.834 123.097 120.300 -0.062 0.000 2.570 183 Y HA 0.869 5.419 4.550 0.000 0.000 0.345 183 Y C 0.119 175.973 175.900 -0.077 0.000 1.014 183 Y CA -1.299 56.755 58.100 -0.077 0.000 1.063 183 Y CB 0.938 39.366 38.460 -0.053 0.000 1.272 183 Y HN 0.482 nan 8.280 nan 0.000 0.477 184 T N -0.511 114.002 114.554 -0.069 0.000 2.928 184 T HA 0.657 5.007 4.350 0.000 0.000 0.284 184 T C 0.522 175.238 174.700 0.027 0.000 1.008 184 T CA -0.339 61.703 62.100 -0.095 0.000 1.057 184 T CB 1.174 69.918 68.868 -0.207 0.000 1.018 184 T HN 1.154 nan 8.240 nan 0.000 0.493 185 G N 1.045 109.868 108.800 0.038 0.000 2.594 185 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 185 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 185 G C 0.022 174.990 174.900 0.113 0.000 1.229 185 G CA -0.696 44.448 45.100 0.073 0.000 0.843 185 G HN 0.811 nan 8.290 nan 0.000 0.578 186 V N 0.000 119.973 119.914 0.099 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.355 62.300 0.092 0.000 1.235 186 V CB 0.000 31.866 31.823 0.072 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556