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 1bdf_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGSVTEFLKP RLVDIEQVSS THAKVTLEPL ERGFGHTLGN ALRAILLSSM DATA SEQUENCE PGCAVTEVEI DGVLHEYSTK EGVQEDILEI LLNLKGLAVR VQGKDEVILT DATA SEQUENCE LNKSGIGPVT AADITHDGDV EIVKPQHVIC HLTDENASIS MRIKVQRGRG DATA SEQUENCE YVPASTRIXX XXXERPIGRL LVDACYSPVE RIAYNVEAAR VEQRTDLDKL DATA SEQUENCE VIEMETNGTI DPEEAIRRAA TILAEQLEAF V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.005 176.000 0.008 0.000 1.003 2 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 2 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 3 G N 0.311 109.111 108.800 0.001 0.000 2.421 3 G HA2 0.276 4.236 3.960 0.001 0.000 0.216 3 G HA3 0.276 4.236 3.960 0.001 0.000 0.216 3 G C 1.134 176.034 174.900 0.000 0.000 1.171 3 G CA 1.786 46.885 45.100 -0.002 0.000 0.775 3 G HN 2.354 nan 8.290 nan 0.000 0.543 4 S N -2.652 113.047 115.700 -0.001 0.000 3.678 4 S HA -0.109 4.362 4.470 0.001 0.000 0.657 4 S C -0.113 174.486 174.600 -0.002 0.000 2.117 4 S CA 0.656 58.859 58.200 0.004 0.000 2.262 4 S CB -0.918 62.294 63.200 0.020 0.000 0.326 4 S HN 1.895 nan 8.310 nan 0.000 1.652 5 V N 0.721 120.638 119.914 0.005 0.000 3.148 5 V HA 0.014 4.134 4.120 0.001 0.000 0.443 5 V C 0.306 176.395 176.094 -0.009 0.000 0.681 5 V CA 0.981 63.282 62.300 0.002 0.000 1.967 5 V CB -2.237 29.585 31.823 -0.001 0.000 2.445 5 V HN 2.361 nan 8.190 nan 0.000 0.490 6 T N 3.011 117.565 114.554 -0.000 0.000 0.814 6 T HA -0.153 4.197 4.350 0.001 0.000 0.743 6 T C 0.574 175.249 174.700 -0.041 0.000 0.988 6 T CA 1.242 63.337 62.100 -0.008 0.000 3.927 6 T CB -0.301 68.563 68.868 -0.008 0.000 2.218 6 T HN 1.201 nan 8.240 nan 0.000 0.384 7 E N 0.271 120.431 120.200 -0.067 0.000 2.624 7 E HA 0.135 4.485 4.350 0.001 0.000 0.192 7 E C -0.341 176.153 176.600 -0.176 0.000 0.961 7 E CA -0.155 56.149 56.400 -0.160 0.000 1.632 7 E CB 0.596 30.128 29.700 -0.279 0.000 2.082 7 E HN 0.479 nan 8.360 nan 0.000 1.040 8 F N 1.469 121.385 119.950 -0.056 0.000 2.377 8 F HA 0.401 4.928 4.527 0.000 0.000 0.328 8 F C 0.536 176.255 175.800 -0.136 0.000 1.094 8 F CA -0.571 57.363 58.000 -0.109 0.000 1.093 8 F CB 0.906 39.794 39.000 -0.187 0.000 1.214 8 F HN -0.078 nan 8.300 nan 0.000 0.518 9 L N 3.914 125.203 121.223 0.110 0.000 2.325 9 L HA 0.189 4.530 4.340 0.001 0.000 0.284 9 L C -0.292 176.511 176.870 -0.111 0.000 1.089 9 L CA -0.580 54.256 54.840 -0.007 0.000 0.836 9 L CB 0.182 42.241 42.059 -0.000 0.000 1.184 9 L HN 0.438 nan 8.230 nan 0.000 0.444 10 K N 5.770 126.118 120.400 -0.088 0.000 2.249 10 K HA 0.303 4.624 4.320 0.001 0.000 0.280 10 K C -2.178 174.366 176.600 -0.092 0.000 1.033 10 K CA -1.229 54.986 56.287 -0.119 0.000 0.946 10 K CB 0.396 32.852 32.500 -0.073 0.000 1.005 10 K HN 0.259 nan 8.250 nan 0.000 0.469 11 P HA 0.335 nan 4.420 nan 0.000 0.278 11 P C -1.191 176.081 177.300 -0.047 0.000 1.258 11 P CA -0.731 62.330 63.100 -0.066 0.000 0.811 11 P CB 1.153 32.812 31.700 -0.069 0.000 1.063 12 R N 0.428 120.908 120.500 -0.034 0.000 2.707 12 R HA 0.529 4.869 4.340 0.001 0.000 0.272 12 R C -0.794 175.494 176.300 -0.020 0.000 1.011 12 R CA -1.190 54.894 56.100 -0.026 0.000 0.893 12 R CB 0.643 30.930 30.300 -0.022 0.000 1.233 12 R HN 0.267 nan 8.270 nan 0.000 0.464 13 L N 2.661 123.873 121.223 -0.018 0.000 2.597 13 L HA 0.008 4.349 4.340 0.001 0.000 0.271 13 L C 0.408 177.272 176.870 -0.010 0.000 1.157 13 L CA 0.187 55.018 54.840 -0.014 0.000 0.928 13 L CB 1.007 43.058 42.059 -0.013 0.000 1.216 13 L HN 0.691 nan 8.230 nan 0.000 0.481 14 V N 4.299 124.208 119.914 -0.009 0.000 3.565 14 V HA 0.218 4.338 4.120 0.001 0.000 0.260 14 V C 0.133 176.226 176.094 -0.002 0.000 1.231 14 V CA 0.621 62.917 62.300 -0.005 0.000 1.100 14 V CB 0.156 31.976 31.823 -0.005 0.000 0.807 14 V HN 0.923 nan 8.190 nan 0.000 0.454 15 D N -0.750 119.649 120.400 -0.002 0.000 2.685 15 D HA 0.272 4.912 4.640 0.001 0.000 0.236 15 D C -1.653 174.648 176.300 0.001 0.000 1.233 15 D CA -0.339 53.661 54.000 0.002 0.000 0.760 15 D CB 2.070 42.872 40.800 0.004 0.000 1.410 15 D HN 0.081 nan 8.370 nan 0.000 0.439 16 I N 2.225 122.797 120.570 0.004 0.000 2.500 16 I HA 0.208 4.379 4.170 0.001 0.000 0.286 16 I C -0.487 175.637 176.117 0.011 0.000 1.063 16 I CA -0.563 60.740 61.300 0.004 0.000 1.062 16 I CB 2.142 40.143 38.000 0.002 0.000 1.223 16 I HN 0.278 nan 8.210 nan 0.000 0.435 17 E N 7.127 127.337 120.200 0.017 0.000 2.121 17 E HA 0.216 4.567 4.350 0.001 0.000 0.255 17 E C -0.723 175.905 176.600 0.046 0.000 0.906 17 E CA -0.631 55.788 56.400 0.031 0.000 0.745 17 E CB 0.872 30.594 29.700 0.037 0.000 1.155 17 E HN 0.458 nan 8.360 nan 0.000 0.424 18 Q N 3.833 123.658 119.800 0.042 0.000 2.431 18 Q HA 0.042 4.383 4.340 0.001 0.000 0.234 18 Q C 1.099 177.147 176.000 0.080 0.000 1.203 18 Q CA -0.025 55.812 55.803 0.056 0.000 0.902 18 Q CB 1.351 30.112 28.738 0.038 0.000 1.455 18 Q HN 0.534 nan 8.270 nan 0.000 0.515 19 V N 1.561 121.562 119.914 0.145 0.000 2.568 19 V HA -0.210 3.911 4.120 0.001 0.000 0.253 19 V C 1.180 177.318 176.094 0.073 0.000 1.072 19 V CA 1.927 64.302 62.300 0.125 0.000 1.084 19 V CB -0.421 31.522 31.823 0.201 0.000 0.676 19 V HN 0.826 nan 8.190 nan 0.000 0.469 20 S N -2.261 113.497 115.700 0.097 0.000 2.714 20 S HA 0.178 4.648 4.470 0.001 0.000 0.280 20 S C 0.892 175.531 174.600 0.065 0.000 1.200 20 S CA 0.191 58.430 58.200 0.064 0.000 0.900 20 S CB 1.022 64.255 63.200 0.055 0.000 1.235 20 S HN 0.259 nan 8.310 nan 0.000 0.512 21 S N 0.254 115.984 115.700 0.050 0.000 2.423 21 S HA 0.029 4.500 4.470 0.001 0.000 0.231 21 S C 1.342 175.969 174.600 0.045 0.000 1.014 21 S CA 1.502 59.727 58.200 0.041 0.000 0.965 21 S CB -1.028 62.191 63.200 0.032 0.000 0.785 21 S HN 1.592 nan 8.310 nan 0.000 0.495 22 T N -2.181 112.412 114.554 0.065 0.000 3.170 22 T HA 0.275 4.626 4.350 0.001 0.000 0.288 22 T C -0.151 174.611 174.700 0.103 0.000 0.992 22 T CA -0.546 61.594 62.100 0.065 0.000 0.909 22 T CB -0.098 68.804 68.868 0.057 0.000 1.133 22 T HN 0.500 nan 8.240 nan 0.000 0.530 23 H N 0.646 119.724 119.070 0.014 0.000 2.924 23 H HA 0.756 5.313 4.556 0.000 0.000 0.333 23 H C -1.437 173.899 175.328 0.013 0.000 0.979 23 H CA -0.256 55.801 56.048 0.015 0.000 1.326 23 H CB 1.609 31.379 29.762 0.014 0.000 1.600 23 H HN 0.417 nan 8.280 nan 0.000 0.520 24 A N 4.196 126.878 122.820 -0.230 0.000 2.485 24 A HA 0.653 4.974 4.320 0.001 0.000 0.292 24 A C -1.100 176.390 177.584 -0.157 0.000 1.147 24 A CA -0.885 51.097 52.037 -0.091 0.000 0.750 24 A CB 1.706 20.678 19.000 -0.048 0.000 1.331 24 A HN 0.636 nan 8.150 nan 0.000 0.419 25 K N 1.035 121.412 120.400 -0.039 0.000 2.621 25 K HA 0.491 4.812 4.320 0.001 0.000 0.233 25 K C -1.413 175.181 176.600 -0.010 0.000 0.972 25 K CA -0.325 55.950 56.287 -0.020 0.000 0.988 25 K CB 1.782 34.301 32.500 0.031 0.000 1.187 25 K HN 0.426 nan 8.250 nan 0.000 0.471 26 V N 1.990 121.893 119.914 -0.019 0.000 2.567 26 V HA 0.360 4.481 4.120 0.001 0.000 0.289 26 V C 0.357 176.448 176.094 -0.005 0.000 1.049 26 V CA -0.474 61.819 62.300 -0.012 0.000 0.969 26 V CB 1.457 33.269 31.823 -0.019 0.000 0.995 26 V HN 0.821 nan 8.190 nan 0.000 0.471 27 T N 2.770 117.322 114.554 -0.004 0.000 2.890 27 T HA 0.675 5.025 4.350 0.001 0.000 0.295 27 T C -0.944 173.751 174.700 -0.008 0.000 0.993 27 T CA -0.621 61.477 62.100 -0.002 0.000 0.979 27 T CB 0.665 69.535 68.868 0.004 0.000 0.967 27 T HN 0.361 nan 8.240 nan 0.000 0.441 28 L N 3.149 124.365 121.223 -0.013 0.000 2.275 28 L HA 0.551 4.892 4.340 0.001 0.000 0.288 28 L C 1.291 178.151 176.870 -0.016 0.000 1.046 28 L CA -0.750 54.079 54.840 -0.019 0.000 0.805 28 L CB 1.395 43.437 42.059 -0.028 0.000 1.193 28 L HN 0.792 nan 8.230 nan 0.000 0.426 29 E N 3.676 123.867 120.200 -0.016 0.000 2.067 29 E HA 0.150 4.501 4.350 0.001 0.000 0.194 29 E C -1.725 174.867 176.600 -0.014 0.000 0.950 29 E CA -0.419 55.974 56.400 -0.011 0.000 0.872 29 E CB 0.008 29.705 29.700 -0.006 0.000 0.877 29 E HN 0.441 nan 8.360 nan 0.000 0.470 30 P HA -0.028 nan 4.420 nan 0.000 0.254 30 P C -1.243 176.032 177.300 -0.042 0.000 1.186 30 P CA 1.043 64.130 63.100 -0.022 0.000 0.868 30 P CB -0.005 31.679 31.700 -0.026 0.000 0.856 31 L N 3.465 124.676 121.223 -0.021 0.000 2.404 31 L HA 0.275 4.615 4.340 0.001 0.000 0.272 31 L C 0.583 177.472 176.870 0.032 0.000 0.980 31 L CA -0.900 53.928 54.840 -0.021 0.000 0.836 31 L CB 1.762 43.831 42.059 0.017 0.000 1.238 31 L HN 0.172 nan 8.230 nan 0.000 0.408 32 E N 3.352 123.558 120.200 0.009 0.000 2.415 32 E HA 0.098 4.449 4.350 0.001 0.000 0.262 32 E C -0.035 176.714 176.600 0.248 0.000 1.038 32 E CA -0.359 56.124 56.400 0.138 0.000 0.921 32 E CB 0.690 30.477 29.700 0.145 0.000 0.950 32 E HN 0.271 nan 8.360 nan 0.000 0.438 33 R N 0.353 120.970 120.500 0.194 0.000 2.566 33 R HA -0.033 4.308 4.340 0.001 0.000 0.273 33 R C 1.272 177.654 176.300 0.137 0.000 0.981 33 R CA 1.162 57.354 56.100 0.153 0.000 1.091 33 R CB -0.421 29.949 30.300 0.117 0.000 0.924 33 R HN 0.916 nan 8.270 nan 0.000 0.411 34 G N 2.049 110.909 108.800 0.099 0.000 2.253 34 G HA2 -0.333 3.627 3.960 0.001 0.000 0.251 34 G HA3 -0.333 3.627 3.960 0.001 0.000 0.251 34 G C 0.749 175.594 174.900 -0.092 0.000 0.998 34 G CA 0.258 45.356 45.100 -0.003 0.000 0.621 34 G HN 0.539 nan 8.290 nan 0.000 0.524 35 F N 1.867 121.794 119.950 -0.039 0.000 2.615 35 F HA 0.274 4.802 4.527 0.002 0.000 0.297 35 F C 2.641 178.394 175.800 -0.078 0.000 1.124 35 F CA 1.341 59.288 58.000 -0.088 0.000 1.451 35 F CB -0.118 38.790 39.000 -0.152 0.000 1.103 35 F HN 0.280 nan 8.300 nan 0.000 0.569 36 G N -0.387 108.468 108.800 0.092 0.000 2.453 36 G HA2 -0.279 3.682 3.960 0.001 0.000 0.215 36 G HA3 -0.279 3.682 3.960 0.001 0.000 0.215 36 G C 1.203 176.016 174.900 -0.145 0.000 1.201 36 G CA 1.039 46.111 45.100 -0.047 0.000 0.784 36 G HN 0.376 nan 8.290 nan 0.000 0.545 37 H N -0.320 118.761 119.070 0.019 0.000 2.423 37 H HA 0.067 4.624 4.556 0.001 0.000 0.297 37 H C 2.876 178.123 175.328 -0.134 0.000 1.075 37 H CA 1.494 57.541 56.048 -0.003 0.000 1.342 37 H CB -0.072 29.746 29.762 0.092 0.000 1.395 37 H HN 0.278 nan 8.280 nan 0.000 0.530 38 T N 0.497 115.042 114.554 -0.014 0.000 2.737 38 T HA -0.076 4.274 4.350 0.001 0.000 0.265 38 T C 2.070 176.715 174.700 -0.091 0.000 1.038 38 T CA 1.001 63.050 62.100 -0.085 0.000 1.144 38 T CB -0.167 68.582 68.868 -0.198 0.000 0.866 38 T HN 0.208 nan 8.240 nan 0.000 0.434 39 L N 0.438 121.616 121.223 -0.076 0.000 2.095 39 L HA 0.093 4.434 4.340 0.001 0.000 0.204 39 L C 3.048 179.780 176.870 -0.230 0.000 1.080 39 L CA 1.119 55.903 54.840 -0.093 0.000 0.759 39 L CB -1.035 41.001 42.059 -0.039 0.000 0.914 39 L HN 0.352 nan 8.230 nan 0.000 0.439 40 G N 0.377 108.929 108.800 -0.414 0.000 2.469 40 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 40 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 40 G C 1.292 175.662 174.900 -0.884 0.000 1.150 40 G CA 1.337 45.893 45.100 -0.907 0.000 0.763 40 G HN 0.412 nan 8.290 nan 0.000 0.561 41 N N 0.506 118.885 118.700 -0.536 0.000 2.300 41 N HA 0.191 4.931 4.740 0.001 0.000 0.179 41 N C 2.423 177.866 175.510 -0.112 0.000 1.016 41 N CA 0.839 53.776 53.050 -0.189 0.000 0.876 41 N CB -0.119 38.352 38.487 -0.026 0.000 0.979 41 N HN 0.333 nan 8.380 nan 0.000 0.432 42 A N 1.030 123.778 122.820 -0.120 0.000 1.858 42 A HA -0.072 4.248 4.320 0.001 0.000 0.216 42 A C 2.076 179.620 177.584 -0.066 0.000 1.190 42 A CA 1.043 53.038 52.037 -0.069 0.000 0.617 42 A CB -0.829 18.138 19.000 -0.055 0.000 0.827 42 A HN 0.162 nan 8.150 nan 0.000 0.443 43 L N -1.132 120.033 121.223 -0.095 0.000 1.994 43 L HA -0.171 4.169 4.340 0.001 0.000 0.208 43 L C 2.791 179.626 176.870 -0.057 0.000 1.071 43 L CA 1.786 56.581 54.840 -0.075 0.000 0.745 43 L CB -0.550 41.455 42.059 -0.091 0.000 0.892 43 L HN 0.461 nan 8.230 nan 0.000 0.431 44 R N 0.395 120.854 120.500 -0.069 0.000 2.170 44 R HA -0.213 4.128 4.340 0.001 0.000 0.242 44 R C 2.127 178.429 176.300 0.004 0.000 1.145 44 R CA 1.478 57.577 56.100 -0.001 0.000 0.984 44 R CB -0.142 30.204 30.300 0.077 0.000 0.869 44 R HN 0.395 nan 8.270 nan 0.000 0.455 45 A N 0.610 123.424 122.820 -0.010 0.000 1.975 45 A HA -0.000 4.320 4.320 0.001 0.000 0.215 45 A C 1.979 179.554 177.584 -0.016 0.000 1.170 45 A CA 0.590 52.622 52.037 -0.008 0.000 0.656 45 A CB -0.076 18.919 19.000 -0.007 0.000 0.821 45 A HN 0.228 nan 8.150 nan 0.000 0.449 46 I N 0.044 120.601 120.570 -0.020 0.000 2.233 46 I HA -0.159 4.011 4.170 0.001 0.000 0.243 46 I C 2.426 178.530 176.117 -0.022 0.000 1.093 46 I CA 1.040 62.327 61.300 -0.021 0.000 1.380 46 I CB -1.374 36.613 38.000 -0.021 0.000 1.067 46 I HN 0.268 nan 8.210 nan 0.000 0.413 47 L N 0.294 121.505 121.223 -0.020 0.000 2.017 47 L HA -0.173 4.167 4.340 0.001 0.000 0.208 47 L C 2.352 179.209 176.870 -0.021 0.000 1.073 47 L CA 1.232 56.061 54.840 -0.017 0.000 0.745 47 L CB -0.490 41.561 42.059 -0.014 0.000 0.894 47 L HN 0.195 nan 8.230 nan 0.000 0.432 48 L N -0.595 120.616 121.223 -0.021 0.000 2.675 48 L HA -0.061 4.280 4.340 0.001 0.000 0.238 48 L C 1.536 178.368 176.870 -0.062 0.000 1.155 48 L CA 0.805 55.625 54.840 -0.035 0.000 0.881 48 L CB -0.213 41.834 42.059 -0.019 0.000 1.008 48 L HN 0.465 nan 8.230 nan 0.000 0.443 49 S N -5.590 110.077 115.700 -0.054 0.000 2.290 49 S HA 0.028 4.498 4.470 0.001 0.000 0.266 49 S C 1.040 175.611 174.600 -0.048 0.000 0.995 49 S CA -0.106 58.054 58.200 -0.067 0.000 1.482 49 S CB 0.102 63.270 63.200 -0.054 0.000 1.176 49 S HN 0.060 nan 8.310 nan 0.000 0.599 50 S N 2.234 117.914 115.700 -0.034 0.000 2.578 50 S HA 0.494 4.964 4.470 0.001 0.000 0.231 50 S C 0.071 174.657 174.600 -0.023 0.000 0.994 50 S CA -0.384 57.799 58.200 -0.028 0.000 0.956 50 S CB 0.010 63.196 63.200 -0.023 0.000 0.870 50 S HN 0.379 nan 8.310 nan 0.000 0.494 51 M N 2.434 122.023 119.600 -0.017 0.000 2.217 51 M HA 0.323 4.804 4.480 0.001 0.000 0.354 51 M C -2.041 174.262 176.300 0.005 0.000 1.225 51 M CA -2.750 52.547 55.300 -0.005 0.000 1.137 51 M CB -0.406 32.196 32.600 0.002 0.000 1.576 51 M HN -0.121 nan 8.290 nan 0.000 0.461 52 P HA 0.132 nan 4.420 nan 0.000 0.206 52 P C -0.260 177.071 177.300 0.051 0.000 1.085 52 P CA 0.606 63.704 63.100 -0.003 0.000 0.746 52 P CB 0.055 31.748 31.700 -0.011 0.000 0.586 53 G N -2.017 106.818 108.800 0.058 0.000 2.999 53 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 53 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 53 G C -0.386 174.621 174.900 0.179 0.000 1.057 53 G CA -0.865 44.299 45.100 0.106 0.000 0.784 53 G HN 0.540 nan 8.290 nan 0.000 0.575 54 C N 1.577 120.961 119.300 0.140 0.000 2.539 54 C HA 0.896 5.357 4.460 0.001 0.000 0.392 54 C C 1.071 176.151 174.990 0.150 0.000 1.269 54 C CA 0.966 60.082 59.018 0.162 0.000 2.250 54 C CB 0.374 28.162 27.740 0.081 0.000 2.584 54 C HN 1.997 nan 8.230 nan 0.000 0.589 55 A N 2.308 125.212 122.820 0.140 0.000 2.574 55 A HA 0.647 4.968 4.320 0.001 0.000 0.297 55 A C -1.045 176.489 177.584 -0.084 0.000 1.062 55 A CA -0.363 51.627 52.037 -0.078 0.000 0.686 55 A CB 0.642 19.386 19.000 -0.427 0.000 1.285 55 A HN 0.642 nan 8.150 nan 0.000 0.403 56 V N 2.238 122.086 119.914 -0.111 0.000 2.521 56 V HA 0.311 4.431 4.120 0.001 0.000 0.286 56 V C 1.515 177.544 176.094 -0.108 0.000 1.034 56 V CA 1.183 63.437 62.300 -0.077 0.000 1.045 56 V CB 0.611 32.393 31.823 -0.068 0.000 0.974 56 V HN 1.218 nan 8.190 nan 0.000 0.480 57 T N 1.102 115.623 114.554 -0.055 0.000 2.999 57 T HA 0.324 4.674 4.350 0.001 0.000 0.247 57 T C 0.362 175.045 174.700 -0.029 0.000 1.012 57 T CA -0.116 61.956 62.100 -0.046 0.000 1.048 57 T CB 0.429 69.309 68.868 0.020 0.000 1.020 57 T HN 0.620 nan 8.240 nan 0.000 0.478 58 E N 0.058 120.248 120.200 -0.018 0.000 2.408 58 E HA 0.710 5.060 4.350 0.001 0.000 0.275 58 E C -1.872 174.718 176.600 -0.016 0.000 0.935 58 E CA -1.129 55.263 56.400 -0.015 0.000 0.775 58 E CB 3.161 32.859 29.700 -0.003 0.000 1.277 58 E HN 0.057 nan 8.360 nan 0.000 0.455 59 V N 0.899 120.803 119.914 -0.017 0.000 2.851 59 V HA 0.311 4.432 4.120 0.001 0.000 0.307 59 V C -1.073 175.014 176.094 -0.013 0.000 1.129 59 V CA -0.766 61.525 62.300 -0.016 0.000 0.932 59 V CB 2.061 33.871 31.823 -0.022 0.000 1.024 59 V HN 0.700 nan 8.190 nan 0.000 0.426 60 E N 3.826 124.021 120.200 -0.010 0.000 2.255 60 E HA 0.544 4.895 4.350 0.001 0.000 0.245 60 E C -1.241 175.355 176.600 -0.007 0.000 0.909 60 E CA -0.406 55.990 56.400 -0.006 0.000 0.747 60 E CB 1.037 30.735 29.700 -0.002 0.000 1.215 60 E HN 0.650 nan 8.360 nan 0.000 0.424 61 I N 2.847 123.413 120.570 -0.008 0.000 2.365 61 I HA 0.154 4.324 4.170 0.001 0.000 0.291 61 I C 0.353 176.467 176.117 -0.004 0.000 1.004 61 I CA -0.715 60.580 61.300 -0.009 0.000 1.311 61 I CB 1.005 38.998 38.000 -0.012 0.000 1.401 61 I HN 0.339 nan 8.210 nan 0.000 0.491 62 D N 4.806 125.203 120.400 -0.005 0.000 2.425 62 D HA 0.163 4.803 4.640 0.001 0.000 0.247 62 D C 1.077 177.377 176.300 -0.001 0.000 1.147 62 D CA 1.351 55.349 54.000 -0.002 0.000 0.879 62 D CB 1.367 42.165 40.800 -0.004 0.000 1.179 62 D HN 0.913 nan 8.370 nan 0.000 0.456 63 G N 1.674 110.476 108.800 0.003 0.000 2.284 63 G HA2 -0.275 3.685 3.960 0.001 0.000 0.247 63 G HA3 -0.275 3.685 3.960 0.001 0.000 0.247 63 G C 0.400 175.305 174.900 0.009 0.000 1.012 63 G CA 0.253 45.356 45.100 0.005 0.000 0.618 63 G HN 0.522 nan 8.290 nan 0.000 0.521 64 V N 1.610 121.529 119.914 0.009 0.000 2.465 64 V HA 0.626 4.747 4.120 0.001 0.000 0.279 64 V C 1.307 177.420 176.094 0.030 0.000 1.045 64 V CA -0.014 62.295 62.300 0.015 0.000 0.938 64 V CB 1.506 33.332 31.823 0.005 0.000 0.986 64 V HN 0.215 nan 8.190 nan 0.000 0.467 65 L N 2.684 123.941 121.223 0.056 0.000 2.453 65 L HA 0.382 4.722 4.340 0.001 0.000 0.190 65 L C 0.667 177.615 176.870 0.131 0.000 1.093 65 L CA 0.789 55.679 54.840 0.083 0.000 0.834 65 L CB -0.340 41.772 42.059 0.088 0.000 1.090 65 L HN 0.709 nan 8.230 nan 0.000 0.489 66 H N -0.813 118.282 119.070 0.041 0.000 2.676 66 H HA 0.211 4.767 4.556 0.001 0.000 0.352 66 H C 0.657 176.022 175.328 0.062 0.000 1.193 66 H CA -0.430 55.652 56.048 0.057 0.000 1.243 66 H CB 1.276 31.091 29.762 0.087 0.000 1.751 66 H HN 0.207 nan 8.280 nan 0.000 0.567 67 E N 0.957 121.025 120.200 -0.221 0.000 2.204 67 E HA -0.267 4.083 4.350 0.001 0.000 0.195 67 E C 0.873 177.534 176.600 0.102 0.000 0.990 67 E CA 0.919 57.271 56.400 -0.080 0.000 0.821 67 E CB -0.204 29.401 29.700 -0.160 0.000 0.750 67 E HN 0.593 nan 8.360 nan 0.000 0.477 68 Y N 2.366 122.748 120.300 0.137 0.000 2.680 68 Y HA 0.073 4.623 4.550 0.001 0.000 0.303 68 Y C 0.285 176.231 175.900 0.077 0.000 1.166 68 Y CA -0.194 57.984 58.100 0.131 0.000 1.344 68 Y CB 0.072 38.641 38.460 0.182 0.000 1.002 68 Y HN -0.139 nan 8.280 nan 0.000 0.537 69 S N 0.026 115.730 115.700 0.007 0.000 2.617 69 S HA 0.427 4.897 4.470 0.001 0.000 0.269 69 S C 0.247 174.783 174.600 -0.107 0.000 1.292 69 S CA -0.051 58.105 58.200 -0.073 0.000 1.010 69 S CB 0.957 64.159 63.200 0.003 0.000 0.944 69 S HN 0.426 nan 8.310 nan 0.000 0.536 70 T N -0.183 114.303 114.554 -0.114 0.000 2.916 70 T HA 0.632 4.982 4.350 0.001 0.000 0.292 70 T C -0.989 173.677 174.700 -0.057 0.000 1.064 70 T CA -0.993 61.053 62.100 -0.090 0.000 1.011 70 T CB 1.518 70.320 68.868 -0.109 0.000 1.152 70 T HN 0.413 nan 8.240 nan 0.000 0.510 71 K N 0.688 121.064 120.400 -0.041 0.000 2.259 71 K HA 0.291 4.612 4.320 0.001 0.000 0.252 71 K C -0.563 176.023 176.600 -0.023 0.000 0.936 71 K CA -0.709 55.562 56.287 -0.028 0.000 0.810 71 K CB 1.305 33.792 32.500 -0.021 0.000 1.143 71 K HN 0.621 nan 8.250 nan 0.000 0.427 72 E N 1.455 121.643 120.200 -0.019 0.000 2.159 72 E HA 0.097 4.447 4.350 0.001 0.000 0.272 72 E C 0.658 177.252 176.600 -0.011 0.000 1.138 72 E CA 0.358 56.748 56.400 -0.015 0.000 0.915 72 E CB 0.640 30.332 29.700 -0.013 0.000 1.028 72 E HN 0.966 nan 8.360 nan 0.000 0.423 73 G N 1.909 110.704 108.800 -0.009 0.000 2.179 73 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 73 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 73 G C 0.026 174.926 174.900 0.001 0.000 0.990 73 G CA -0.119 44.978 45.100 -0.005 0.000 0.646 73 G HN 0.383 nan 8.290 nan 0.000 0.517 74 V N 1.457 121.370 119.914 -0.001 0.000 2.487 74 V HA 0.436 4.557 4.120 0.001 0.000 0.298 74 V C 1.397 177.499 176.094 0.012 0.000 1.028 74 V CA 0.235 62.540 62.300 0.009 0.000 0.860 74 V CB 1.650 33.472 31.823 -0.001 0.000 0.991 74 V HN 0.397 nan 8.190 nan 0.000 0.427 75 Q N 3.354 123.175 119.800 0.035 0.000 2.014 75 Q HA -0.158 4.183 4.340 0.001 0.000 0.207 75 Q C 0.849 176.858 176.000 0.015 0.000 0.993 75 Q CA 1.811 57.628 55.803 0.023 0.000 0.850 75 Q CB 0.159 28.920 28.738 0.038 0.000 0.916 75 Q HN 0.851 nan 8.270 nan 0.000 0.417 76 E N 2.086 122.306 120.200 0.034 0.000 2.313 76 E HA 0.112 4.462 4.350 0.001 0.000 0.272 76 E C -0.771 175.826 176.600 -0.006 0.000 1.038 76 E CA -0.275 56.134 56.400 0.015 0.000 0.863 76 E CB 0.798 30.515 29.700 0.029 0.000 1.060 76 E HN 0.323 nan 8.360 nan 0.000 0.402 77 D N 1.281 121.671 120.400 -0.016 0.000 2.357 77 D HA 0.010 4.650 4.640 0.001 0.000 0.242 77 D C 1.283 177.567 176.300 -0.026 0.000 1.153 77 D CA -0.678 53.304 54.000 -0.030 0.000 0.918 77 D CB 0.676 41.452 40.800 -0.041 0.000 1.181 77 D HN 0.234 nan 8.370 nan 0.000 0.435 78 I N 0.248 120.799 120.570 -0.031 0.000 2.236 78 I HA -0.276 3.894 4.170 0.001 0.000 0.249 78 I C 2.123 178.225 176.117 -0.024 0.000 1.102 78 I CA 1.197 62.481 61.300 -0.027 0.000 1.365 78 I CB -1.049 36.936 38.000 -0.025 0.000 1.051 78 I HN 0.592 nan 8.210 nan 0.000 0.420 79 L N 0.222 121.434 121.223 -0.019 0.000 2.017 79 L HA -0.219 4.121 4.340 0.001 0.000 0.208 79 L C 2.521 179.381 176.870 -0.016 0.000 1.073 79 L CA 1.479 56.310 54.840 -0.015 0.000 0.745 79 L CB -0.575 41.484 42.059 -0.001 0.000 0.894 79 L HN 0.286 nan 8.230 nan 0.000 0.432 80 E N 0.095 120.287 120.200 -0.013 0.000 2.153 80 E HA -0.212 4.138 4.350 0.001 0.000 0.194 80 E C 2.223 178.813 176.600 -0.018 0.000 0.988 80 E CA 1.083 57.476 56.400 -0.011 0.000 0.811 80 E CB -0.055 29.642 29.700 -0.005 0.000 0.746 80 E HN 0.534 nan 8.360 nan 0.000 0.466 81 I N 0.772 121.329 120.570 -0.023 0.000 2.286 81 I HA -0.245 3.926 4.170 0.001 0.000 0.245 81 I C 2.254 178.356 176.117 -0.025 0.000 1.104 81 I CA 0.855 62.137 61.300 -0.030 0.000 1.397 81 I CB -0.168 37.812 38.000 -0.032 0.000 1.072 81 I HN 0.110 nan 8.210 nan 0.000 0.417 82 L N 0.100 121.307 121.223 -0.026 0.000 2.083 82 L HA -0.205 4.135 4.340 0.001 0.000 0.209 82 L C 2.560 179.413 176.870 -0.028 0.000 1.083 82 L CA 0.920 55.742 54.840 -0.030 0.000 0.752 82 L CB -0.495 41.541 42.059 -0.039 0.000 0.899 82 L HN 0.292 nan 8.230 nan 0.000 0.433 83 L N -0.106 121.103 121.223 -0.023 0.000 2.201 83 L HA -0.127 4.213 4.340 0.001 0.000 0.212 83 L C 2.070 178.942 176.870 0.004 0.000 1.105 83 L CA 1.634 56.462 54.840 -0.020 0.000 0.775 83 L CB -0.579 41.471 42.059 -0.015 0.000 0.913 83 L HN 0.193 nan 8.230 nan 0.000 0.440 84 N N -0.500 118.206 118.700 0.010 0.000 2.250 84 N HA -0.049 4.692 4.740 0.001 0.000 0.181 84 N C 1.808 177.404 175.510 0.145 0.000 1.017 84 N CA 1.369 54.446 53.050 0.045 0.000 0.866 84 N CB -0.269 38.188 38.487 -0.049 0.000 0.985 84 N HN 0.356 nan 8.380 nan 0.000 0.429 85 L N 0.963 122.222 121.223 0.060 0.000 2.201 85 L HA -0.072 4.269 4.340 0.001 0.000 0.212 85 L C 1.949 178.816 176.870 -0.005 0.000 1.105 85 L CA 0.941 55.809 54.840 0.046 0.000 0.775 85 L CB -0.146 41.912 42.059 -0.001 0.000 0.913 85 L HN 0.115 nan 8.230 nan 0.000 0.440 86 K N -0.072 120.310 120.400 -0.031 0.000 2.097 86 K HA -0.091 4.230 4.320 0.001 0.000 0.206 86 K C 1.784 178.316 176.600 -0.113 0.000 1.049 86 K CA 1.263 57.495 56.287 -0.092 0.000 0.933 86 K CB -0.401 32.037 32.500 -0.103 0.000 0.717 86 K HN 0.360 nan 8.250 nan 0.000 0.442 87 G N 1.091 109.846 108.800 -0.075 0.000 3.210 87 G HA2 0.011 3.971 3.960 0.001 0.000 0.220 87 G HA3 0.011 3.971 3.960 0.001 0.000 0.220 87 G C 0.155 174.761 174.900 -0.490 0.000 1.200 87 G CA -0.338 44.652 45.100 -0.184 0.000 0.834 87 G HN 0.090 nan 8.290 nan 0.000 0.524 88 L N 2.063 123.097 121.223 -0.315 0.000 2.342 88 L HA 0.482 4.822 4.340 0.001 0.000 0.285 88 L C 0.242 176.985 176.870 -0.212 0.000 1.095 88 L CA -0.369 54.284 54.840 -0.312 0.000 0.843 88 L CB 0.725 42.728 42.059 -0.095 0.000 1.201 88 L HN 0.128 nan 8.230 nan 0.000 0.445 89 A N 5.996 128.682 122.820 -0.225 0.000 2.279 89 A HA 0.563 4.883 4.320 0.001 0.000 0.306 89 A C -0.534 177.010 177.584 -0.067 0.000 1.300 89 A CA -0.368 51.598 52.037 -0.118 0.000 0.925 89 A CB 0.597 19.533 19.000 -0.106 0.000 1.152 89 A HN 0.485 nan 8.150 nan 0.000 0.544 90 V N 3.430 123.322 119.914 -0.036 0.000 2.656 90 V HA 0.527 4.647 4.120 0.001 0.000 0.307 90 V C 0.130 176.227 176.094 0.005 0.000 1.051 90 V CA -0.753 61.540 62.300 -0.013 0.000 0.893 90 V CB 1.967 33.785 31.823 -0.008 0.000 0.999 90 V HN 0.913 nan 8.190 nan 0.000 0.426 91 R N 3.280 123.785 120.500 0.008 0.000 2.320 91 R HA 0.696 5.036 4.340 0.001 0.000 0.319 91 R C -1.639 174.669 176.300 0.015 0.000 0.969 91 R CA -0.258 55.850 56.100 0.013 0.000 0.857 91 R CB 1.547 31.853 30.300 0.011 0.000 1.160 91 R HN 0.571 nan 8.270 nan 0.000 0.491 92 V N 4.461 124.386 119.914 0.018 0.000 2.547 92 V HA 0.113 4.234 4.120 0.001 0.000 0.299 92 V C 1.467 177.569 176.094 0.013 0.000 1.040 92 V CA -0.573 61.737 62.300 0.017 0.000 0.913 92 V CB 1.625 33.460 31.823 0.019 0.000 0.992 92 V HN 0.858 nan 8.190 nan 0.000 0.449 93 Q N 3.089 122.896 119.800 0.012 0.000 1.703 93 Q HA -0.159 4.181 4.340 0.001 0.000 0.380 93 Q C 0.915 176.919 176.000 0.006 0.000 1.022 93 Q CA 2.260 58.068 55.803 0.008 0.000 0.888 93 Q CB -0.243 28.500 28.738 0.008 0.000 0.960 93 Q HN 0.955 nan 8.270 nan 0.000 0.404 94 G N 0.766 109.570 108.800 0.005 0.000 4.332 94 G HA2 0.391 4.351 3.960 0.001 0.000 0.321 94 G HA3 0.391 4.351 3.960 0.001 0.000 0.321 94 G C -1.145 173.756 174.900 0.003 0.000 1.439 94 G CA -0.401 44.700 45.100 0.002 0.000 0.900 94 G HN 0.021 nan 8.290 nan 0.000 0.515 95 K N 0.288 120.691 120.400 0.005 0.000 2.556 95 K HA 0.324 4.644 4.320 0.001 0.000 0.274 95 K C -1.054 175.550 176.600 0.006 0.000 0.966 95 K CA -0.650 55.641 56.287 0.006 0.000 0.865 95 K CB 2.530 35.036 32.500 0.009 0.000 1.444 95 K HN 0.093 nan 8.250 nan 0.000 0.433 96 D N 1.062 121.465 120.400 0.005 0.000 2.440 96 D HA 0.076 4.716 4.640 0.001 0.000 0.216 96 D C -0.523 175.788 176.300 0.019 0.000 1.150 96 D CA 0.423 54.426 54.000 0.004 0.000 0.832 96 D CB 1.051 41.845 40.800 -0.011 0.000 0.992 96 D HN 0.495 nan 8.370 nan 0.000 0.502 97 E N 0.565 120.778 120.200 0.021 0.000 2.647 97 E HA 0.273 4.623 4.350 0.001 0.000 0.320 97 E C -2.175 174.438 176.600 0.021 0.000 0.951 97 E CA -0.389 56.028 56.400 0.027 0.000 0.809 97 E CB 1.931 31.646 29.700 0.024 0.000 1.295 97 E HN -0.159 nan 8.360 nan 0.000 0.407 98 V N 5.839 125.767 119.914 0.023 0.000 2.760 98 V HA 0.497 4.618 4.120 0.001 0.000 0.309 98 V C -1.154 174.949 176.094 0.014 0.000 1.077 98 V CA -0.745 61.565 62.300 0.017 0.000 0.910 98 V CB 1.784 33.617 31.823 0.017 0.000 1.008 98 V HN 0.619 nan 8.190 nan 0.000 0.424 99 I N 6.983 127.559 120.570 0.010 0.000 2.331 99 I HA 0.402 4.573 4.170 0.001 0.000 0.292 99 I C -0.158 175.959 176.117 0.000 0.000 0.998 99 I CA -0.205 61.098 61.300 0.005 0.000 1.267 99 I CB 1.301 39.303 38.000 0.004 0.000 1.386 99 I HN 0.423 nan 8.210 nan 0.000 0.476 100 L N 6.147 127.368 121.223 -0.004 0.000 2.307 100 L HA 0.454 4.795 4.340 0.001 0.000 0.284 100 L C 0.372 177.230 176.870 -0.020 0.000 1.023 100 L CA -0.591 54.241 54.840 -0.013 0.000 0.810 100 L CB 1.896 43.947 42.059 -0.012 0.000 1.231 100 L HN 0.614 nan 8.230 nan 0.000 0.423 101 T N 1.314 115.850 114.554 -0.030 0.000 2.824 101 T HA 0.568 4.918 4.350 0.001 0.000 0.280 101 T C -0.462 174.207 174.700 -0.051 0.000 0.995 101 T CA -0.685 61.395 62.100 -0.035 0.000 1.009 101 T CB 2.029 70.878 68.868 -0.031 0.000 0.955 101 T HN 0.431 nan 8.240 nan 0.000 0.452 102 L N 3.589 124.786 121.223 -0.043 0.000 2.388 102 L HA 0.455 4.796 4.340 0.001 0.000 0.267 102 L C -1.180 175.665 176.870 -0.042 0.000 0.995 102 L CA -0.697 54.114 54.840 -0.049 0.000 0.864 102 L CB 1.058 43.092 42.059 -0.041 0.000 1.216 102 L HN 0.734 nan 8.230 nan 0.000 0.430 103 N N 4.972 123.644 118.700 -0.047 0.000 2.392 103 N HA 0.464 5.204 4.740 0.001 0.000 0.283 103 N C -0.991 174.499 175.510 -0.034 0.000 1.003 103 N CA -0.495 52.535 53.050 -0.035 0.000 0.892 103 N CB 2.375 40.843 38.487 -0.030 0.000 1.193 103 N HN 0.381 nan 8.380 nan 0.000 0.487 104 K N 1.163 121.547 120.400 -0.028 0.000 2.588 104 K HA 0.257 4.577 4.320 0.001 0.000 0.250 104 K C -1.353 175.236 176.600 -0.017 0.000 0.972 104 K CA -0.389 55.883 56.287 -0.025 0.000 0.821 104 K CB 1.462 33.942 32.500 -0.033 0.000 1.249 104 K HN 0.714 nan 8.250 nan 0.000 0.442 105 S N 0.919 116.611 115.700 -0.012 0.000 2.500 105 S HA 0.958 5.429 4.470 0.001 0.000 0.301 105 S C 0.117 174.715 174.600 -0.004 0.000 1.092 105 S CA -0.320 57.876 58.200 -0.007 0.000 1.030 105 S CB 2.151 65.348 63.200 -0.005 0.000 1.031 105 S HN 0.930 nan 8.310 nan 0.000 0.483 106 G N 1.183 109.982 108.800 -0.001 0.000 2.357 106 G HA2 0.265 4.226 3.960 0.001 0.000 0.289 106 G HA3 0.265 4.226 3.960 0.001 0.000 0.289 106 G C -1.767 173.137 174.900 0.007 0.000 1.302 106 G CA -0.947 44.154 45.100 0.002 0.000 0.936 106 G HN 0.827 nan 8.290 nan 0.000 0.513 107 I N 1.024 121.600 120.570 0.011 0.000 2.562 107 I HA 0.708 4.878 4.170 0.001 0.000 0.301 107 I C 0.846 176.980 176.117 0.028 0.000 1.003 107 I CA 0.330 61.640 61.300 0.018 0.000 1.127 107 I CB 1.551 39.558 38.000 0.011 0.000 1.304 107 I HN 1.900 nan 8.210 nan 0.000 0.446 108 G N 5.805 114.638 108.800 0.054 0.000 2.434 108 G HA2 -0.049 3.912 3.960 0.001 0.000 0.671 108 G HA3 -0.049 3.912 3.960 0.001 0.000 0.671 108 G C -3.196 171.774 174.900 0.118 0.000 1.280 108 G CA -1.059 44.092 45.100 0.086 0.000 0.975 108 G HN 0.441 nan 8.290 nan 0.000 0.510 109 P HA 0.442 nan 4.420 nan 0.000 0.276 109 P C -0.158 177.066 177.300 -0.127 0.000 1.230 109 P CA -0.102 62.937 63.100 -0.102 0.000 0.776 109 P CB 1.524 33.170 31.700 -0.089 0.000 0.888 110 V N 4.269 124.066 119.914 -0.195 0.000 2.320 110 V HA 0.190 4.311 4.120 0.001 0.000 0.265 110 V C 1.249 177.249 176.094 -0.157 0.000 1.048 110 V CA -0.105 62.117 62.300 -0.130 0.000 0.865 110 V CB 0.258 32.014 31.823 -0.111 0.000 1.043 110 V HN 0.720 nan 8.190 nan 0.000 0.474 111 T N 1.973 116.460 114.554 -0.110 0.000 2.897 111 T HA 0.598 4.948 4.350 0.001 0.000 0.278 111 T C 1.383 176.059 174.700 -0.040 0.000 0.981 111 T CA -0.000 62.043 62.100 -0.094 0.000 0.973 111 T CB 1.815 70.647 68.868 -0.060 0.000 1.092 111 T HN 0.544 nan 8.240 nan 0.000 0.543 112 A N 0.077 122.905 122.820 0.013 0.000 2.125 112 A HA 0.280 4.601 4.320 0.001 0.000 0.219 112 A C 2.422 180.016 177.584 0.015 0.000 1.156 112 A CA 1.357 53.422 52.037 0.046 0.000 0.671 112 A CB -1.403 17.662 19.000 0.109 0.000 0.794 112 A HN 1.187 nan 8.150 nan 0.000 0.459 113 A N -0.201 122.624 122.820 0.009 0.000 2.119 113 A HA -0.055 4.265 4.320 0.001 0.000 0.217 113 A C 1.377 178.955 177.584 -0.010 0.000 1.153 113 A CA 1.335 53.378 52.037 0.010 0.000 0.692 113 A CB -0.233 18.776 19.000 0.016 0.000 0.799 113 A HN 0.447 nan 8.150 nan 0.000 0.458 114 D N -0.124 120.259 120.400 -0.028 0.000 2.355 114 D HA 0.110 4.750 4.640 0.001 0.000 0.218 114 D C 0.510 176.759 176.300 -0.084 0.000 1.004 114 D CA 0.151 54.121 54.000 -0.050 0.000 0.880 114 D CB 0.004 40.777 40.800 -0.046 0.000 0.911 114 D HN 0.436 nan 8.370 nan 0.000 0.528 115 I N 2.282 122.807 120.570 -0.075 0.000 2.648 115 I HA -0.054 4.116 4.170 0.001 0.000 0.284 115 I C 0.947 176.955 176.117 -0.181 0.000 1.153 115 I CA -0.124 61.121 61.300 -0.092 0.000 1.426 115 I CB 0.584 38.555 38.000 -0.049 0.000 1.381 115 I HN -0.095 nan 8.210 nan 0.000 0.571 116 T N 3.006 117.433 114.554 -0.212 0.000 2.792 116 T HA -0.013 4.337 4.350 0.001 0.000 0.286 116 T C 0.203 174.739 174.700 -0.273 0.000 0.970 116 T CA -0.657 61.225 62.100 -0.362 0.000 1.187 116 T CB -0.565 68.187 68.868 -0.192 0.000 0.915 116 T HN 0.523 nan 8.240 nan 0.000 0.529 117 H N 1.311 120.383 119.070 0.003 0.000 3.286 117 H HA 0.336 4.893 4.556 0.001 0.000 0.245 117 H C 0.098 175.428 175.328 0.003 0.000 0.932 117 H CA -0.531 55.519 56.048 0.003 0.000 1.407 117 H CB -0.265 29.499 29.762 0.003 0.000 1.540 117 H HN 0.586 nan 8.280 nan 0.000 0.516 118 D N 2.319 122.780 120.400 0.101 0.000 2.177 118 D HA 0.187 4.828 4.640 0.001 0.000 0.247 118 D C 1.384 177.720 176.300 0.061 0.000 1.063 118 D CA -0.171 53.870 54.000 0.068 0.000 0.867 118 D CB 1.428 42.249 40.800 0.035 0.000 1.168 118 D HN 0.630 nan 8.370 nan 0.000 0.445 119 G N 3.145 111.973 108.800 0.047 0.000 2.440 119 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 119 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 119 G C 1.003 175.919 174.900 0.025 0.000 1.154 119 G CA 0.714 45.833 45.100 0.032 0.000 0.767 119 G HN 0.580 nan 8.290 nan 0.000 0.552 120 D N 0.407 120.821 120.400 0.023 0.000 2.085 120 D HA -0.045 4.595 4.640 0.001 0.000 0.199 120 D C 1.431 177.743 176.300 0.020 0.000 0.981 120 D CA 0.404 54.415 54.000 0.018 0.000 0.834 120 D CB -0.703 40.106 40.800 0.016 0.000 0.992 120 D HN 0.114 nan 8.370 nan 0.000 0.457 121 V N 1.868 121.795 119.914 0.022 0.000 2.557 121 V HA -0.070 4.051 4.120 0.001 0.000 0.301 121 V C 0.541 176.649 176.094 0.023 0.000 1.026 121 V CA 0.422 62.734 62.300 0.021 0.000 1.137 121 V CB 0.231 32.065 31.823 0.019 0.000 0.917 121 V HN 0.121 nan 8.190 nan 0.000 0.484 122 E N 5.181 125.392 120.200 0.018 0.000 2.176 122 E HA 0.476 4.826 4.350 0.001 0.000 0.267 122 E C -1.064 175.544 176.600 0.013 0.000 0.893 122 E CA -0.769 55.642 56.400 0.018 0.000 0.761 122 E CB 1.369 31.077 29.700 0.014 0.000 1.133 122 E HN 0.674 nan 8.360 nan 0.000 0.409 123 I N 5.958 126.537 120.570 0.016 0.000 2.306 123 I HA 0.066 4.236 4.170 0.001 0.000 0.288 123 I C 1.223 177.345 176.117 0.008 0.000 1.036 123 I CA -0.398 60.908 61.300 0.010 0.000 1.221 123 I CB 1.426 39.435 38.000 0.016 0.000 1.385 123 I HN 0.571 nan 8.210 nan 0.000 0.472 124 V N 5.395 125.307 119.914 -0.003 0.000 2.287 124 V HA -0.205 3.915 4.120 0.001 0.000 0.248 124 V C 1.317 177.414 176.094 0.004 0.000 1.053 124 V CA 1.685 63.984 62.300 -0.002 0.000 1.027 124 V CB -0.346 31.470 31.823 -0.012 0.000 0.646 124 V HN 0.626 nan 8.190 nan 0.000 0.447 125 K N 0.708 121.109 120.400 0.001 0.000 2.540 125 K HA 0.243 4.564 4.320 0.001 0.000 0.218 125 K C -1.904 174.731 176.600 0.057 0.000 1.017 125 K CA -1.754 54.549 56.287 0.028 0.000 1.029 125 K CB 1.707 34.223 32.500 0.027 0.000 1.348 125 K HN 0.134 nan 8.250 nan 0.000 0.508 126 P HA -0.221 nan 4.420 nan 0.000 0.219 126 P C 0.691 178.020 177.300 0.049 0.000 1.146 126 P CA 1.085 64.212 63.100 0.045 0.000 0.808 126 P CB 0.272 31.992 31.700 0.033 0.000 0.779 127 Q N -0.550 119.281 119.800 0.051 0.000 2.373 127 Q HA -0.084 4.256 4.340 0.001 0.000 0.206 127 Q C 0.574 176.602 176.000 0.046 0.000 0.942 127 Q CA 0.215 56.040 55.803 0.037 0.000 0.953 127 Q CB -1.147 27.610 28.738 0.032 0.000 1.022 127 Q HN 0.457 nan 8.270 nan 0.000 0.502 128 H N 1.270 120.327 119.070 -0.022 0.000 2.944 128 H HA 0.204 4.760 4.556 0.001 0.000 0.278 128 H C -0.800 174.497 175.328 -0.052 0.000 1.083 128 H CA -0.371 55.659 56.048 -0.030 0.000 1.479 128 H CB 0.784 30.529 29.762 -0.027 0.000 1.486 128 H HN -0.071 nan 8.280 nan 0.000 0.493 129 V N 8.468 128.103 119.914 -0.465 0.000 2.479 129 V HA -0.054 4.067 4.120 0.001 0.000 0.281 129 V C 1.429 177.182 176.094 -0.568 0.000 1.031 129 V CA 0.385 62.418 62.300 -0.445 0.000 1.038 129 V CB 0.577 32.193 31.823 -0.345 0.000 0.981 129 V HN 0.792 nan 8.190 nan 0.000 0.478 130 I N 2.606 122.955 120.570 -0.368 0.000 3.339 130 I HA 0.151 4.321 4.170 0.001 0.000 0.285 130 I C 0.867 176.859 176.117 -0.208 0.000 1.201 130 I CA 0.811 61.967 61.300 -0.241 0.000 1.434 130 I CB 0.570 38.500 38.000 -0.117 0.000 1.152 130 I HN 0.586 nan 8.210 nan 0.000 0.443 131 C N -1.186 117.949 119.300 -0.275 0.000 3.335 131 C HA 0.508 4.969 4.460 0.001 0.000 0.356 131 C C -1.179 173.556 174.990 -0.425 0.000 1.570 131 C CA -0.530 58.345 59.018 -0.238 0.000 1.271 131 C CB 1.794 29.458 27.740 -0.127 0.000 1.873 131 C HN 0.340 nan 8.230 nan 0.000 0.439 132 H N 0.702 119.745 119.070 -0.045 0.000 3.275 132 H HA 0.410 4.966 4.556 0.001 0.000 0.326 132 H C -1.144 174.166 175.328 -0.031 0.000 1.096 132 H CA -0.308 55.718 56.048 -0.038 0.000 1.579 132 H CB 0.755 30.495 29.762 -0.037 0.000 1.834 132 H HN 0.363 nan 8.280 nan 0.000 0.510 133 L N 3.140 124.411 121.223 0.080 0.000 2.281 133 L HA 0.149 4.490 4.340 0.001 0.000 0.285 133 L C 1.538 178.431 176.870 0.039 0.000 1.074 133 L CA -0.164 54.700 54.840 0.039 0.000 0.817 133 L CB 1.148 43.216 42.059 0.015 0.000 1.168 133 L HN 0.797 nan 8.230 nan 0.000 0.434 134 T N -0.925 113.643 114.554 0.023 0.000 2.668 134 T HA -0.087 4.263 4.350 0.001 0.000 0.258 134 T C 0.592 175.293 174.700 0.003 0.000 1.051 134 T CA 0.469 62.574 62.100 0.008 0.000 1.155 134 T CB -0.159 68.709 68.868 -0.001 0.000 0.864 134 T HN 0.692 nan 8.240 nan 0.000 0.413 135 D N 0.813 121.213 120.400 0.001 0.000 2.348 135 D HA 0.143 4.783 4.640 0.001 0.000 0.249 135 D C 0.326 176.627 176.300 0.001 0.000 1.110 135 D CA -0.582 53.418 54.000 -0.001 0.000 0.967 135 D CB 1.782 42.580 40.800 -0.003 0.000 1.139 135 D HN 0.346 nan 8.370 nan 0.000 0.466 136 E N -0.720 119.480 120.200 0.000 0.000 2.511 136 E HA -0.031 4.320 4.350 0.001 0.000 0.196 136 E C 0.425 177.025 176.600 -0.000 0.000 1.066 136 E CA 0.087 56.488 56.400 0.001 0.000 0.871 136 E CB 0.139 29.839 29.700 0.001 0.000 0.863 136 E HN 0.322 nan 8.360 nan 0.000 0.520 137 N N -0.082 118.618 118.700 -0.001 0.000 2.203 137 N HA 0.115 4.855 4.740 0.001 0.000 0.207 137 N C -0.559 174.949 175.510 -0.002 0.000 1.130 137 N CA 0.034 53.083 53.050 -0.002 0.000 0.861 137 N CB 1.138 39.624 38.487 -0.002 0.000 1.005 137 N HN -0.007 nan 8.380 nan 0.000 0.507 138 A N 1.023 123.842 122.820 -0.002 0.000 2.316 138 A HA 0.659 4.980 4.320 0.001 0.000 0.284 138 A C 0.293 177.875 177.584 -0.004 0.000 1.115 138 A CA -0.227 51.808 52.037 -0.003 0.000 0.812 138 A CB 0.564 19.563 19.000 -0.001 0.000 1.064 138 A HN 0.166 nan 8.150 nan 0.000 0.489 139 S N 0.466 116.162 115.700 -0.006 0.000 2.543 139 S HA 0.654 5.125 4.470 0.001 0.000 0.274 139 S C -0.888 173.705 174.600 -0.012 0.000 1.149 139 S CA -0.677 57.518 58.200 -0.009 0.000 0.866 139 S CB 0.384 63.579 63.200 -0.008 0.000 1.111 139 S HN 1.175 nan 8.310 nan 0.000 0.457 140 I N -0.017 120.543 120.570 -0.017 0.000 2.569 140 I HA 0.846 5.016 4.170 0.001 0.000 0.296 140 I C -0.379 175.726 176.117 -0.020 0.000 1.028 140 I CA -0.831 60.457 61.300 -0.019 0.000 1.082 140 I CB 2.099 40.084 38.000 -0.025 0.000 1.264 140 I HN 0.638 nan 8.210 nan 0.000 0.429 141 S N 7.367 123.056 115.700 -0.018 0.000 2.789 141 S HA 0.745 5.215 4.470 0.001 0.000 0.286 141 S C -0.711 173.879 174.600 -0.016 0.000 1.153 141 S CA -0.687 57.502 58.200 -0.018 0.000 1.084 141 S CB 0.668 63.860 63.200 -0.013 0.000 1.036 141 S HN 0.732 nan 8.310 nan 0.000 0.484 142 M N 2.692 122.280 119.600 -0.020 0.000 2.550 142 M HA 0.760 5.241 4.480 0.001 0.000 0.292 142 M C -1.495 174.794 176.300 -0.017 0.000 1.221 142 M CA -0.954 54.335 55.300 -0.017 0.000 0.873 142 M CB 1.992 34.580 32.600 -0.019 0.000 1.727 142 M HN 0.272 nan 8.290 nan 0.000 0.459 143 R N 2.287 122.779 120.500 -0.013 0.000 2.275 143 R HA 0.634 4.974 4.340 0.001 0.000 0.326 143 R C -1.237 175.057 176.300 -0.010 0.000 0.973 143 R CA -0.200 55.894 56.100 -0.011 0.000 0.854 143 R CB 0.635 30.931 30.300 -0.007 0.000 1.156 143 R HN 0.707 nan 8.270 nan 0.000 0.487 144 I N 2.305 122.868 120.570 -0.011 0.000 2.312 144 I HA 0.209 4.379 4.170 0.001 0.000 0.291 144 I C 0.384 176.498 176.117 -0.005 0.000 1.031 144 I CA -0.475 60.818 61.300 -0.010 0.000 1.293 144 I CB 1.032 39.025 38.000 -0.012 0.000 1.403 144 I HN 0.367 nan 8.210 nan 0.000 0.484 145 K N 6.452 126.851 120.400 -0.003 0.000 2.276 145 K HA 0.478 4.798 4.320 0.001 0.000 0.285 145 K C -1.159 175.447 176.600 0.011 0.000 1.062 145 K CA -0.430 55.861 56.287 0.007 0.000 0.918 145 K CB 0.986 33.492 32.500 0.011 0.000 1.055 145 K HN 0.438 nan 8.250 nan 0.000 0.477 146 V N 5.226 125.152 119.914 0.021 0.000 2.384 146 V HA 0.276 4.396 4.120 0.001 0.000 0.287 146 V C -0.427 175.707 176.094 0.066 0.000 1.020 146 V CA -0.754 61.566 62.300 0.033 0.000 0.850 146 V CB 1.331 33.168 31.823 0.022 0.000 0.987 146 V HN 0.836 nan 8.190 nan 0.000 0.436 147 Q N 2.458 122.332 119.800 0.124 0.000 2.399 147 Q HA 0.646 4.986 4.340 0.001 0.000 0.276 147 Q C -0.651 175.483 176.000 0.223 0.000 1.098 147 Q CA -1.072 54.827 55.803 0.161 0.000 0.827 147 Q CB 2.924 31.770 28.738 0.180 0.000 1.386 147 Q HN 0.637 nan 8.270 nan 0.000 0.443 148 R N -0.128 120.420 120.500 0.080 0.000 2.349 148 R HA 0.668 5.008 4.340 0.001 0.000 0.299 148 R C -0.499 175.648 176.300 -0.255 0.000 1.027 148 R CA 0.293 56.388 56.100 -0.009 0.000 0.958 148 R CB 0.764 31.049 30.300 -0.024 0.000 1.047 148 R HN 0.746 nan 8.270 nan 0.000 0.468 149 G N 2.234 110.733 108.800 -0.502 0.000 2.570 149 G HA2 0.417 4.377 3.960 0.001 0.000 0.310 149 G HA3 0.417 4.377 3.960 0.001 0.000 0.310 149 G C -1.501 173.071 174.900 -0.546 0.000 1.266 149 G CA -0.826 43.745 45.100 -0.883 0.000 0.825 149 G HN 0.503 nan 8.290 nan 0.000 0.483 150 R N -0.874 119.352 120.500 -0.457 0.000 2.673 150 R HA 0.599 4.940 4.340 0.001 0.000 0.281 150 R C 0.363 176.705 176.300 0.071 0.000 0.991 150 R CA 0.304 56.340 56.100 -0.107 0.000 0.896 150 R CB 1.944 32.193 30.300 -0.086 0.000 1.201 150 R HN 1.842 nan 8.270 nan 0.000 0.457 151 G N 1.247 110.120 108.800 0.121 0.000 2.749 151 G HA2 -0.311 3.650 3.960 0.001 0.000 0.242 151 G HA3 -0.311 3.650 3.960 0.001 0.000 0.242 151 G C -1.166 173.972 174.900 0.398 0.000 1.364 151 G CA -0.456 44.709 45.100 0.109 0.000 0.888 151 G HN 0.423 nan 8.290 nan 0.000 0.566 152 Y N -0.287 120.083 120.300 0.117 0.000 2.477 152 Y HA 0.469 5.019 4.550 0.001 0.000 0.349 152 Y C 0.804 176.755 175.900 0.086 0.000 0.977 152 Y CA -1.279 56.867 58.100 0.077 0.000 1.214 152 Y CB 1.006 39.485 38.460 0.031 0.000 1.124 152 Y HN 0.400 nan 8.280 nan 0.000 0.521 153 V N 7.380 127.452 119.914 0.263 0.000 2.257 153 V HA 0.275 4.395 4.120 0.001 0.000 0.269 153 V C -2.021 174.117 176.094 0.072 0.000 1.040 153 V CA -2.186 60.228 62.300 0.190 0.000 0.813 153 V CB 0.789 32.804 31.823 0.319 0.000 1.065 153 V HN 0.534 nan 8.190 nan 0.000 0.457 154 P HA 0.001 nan 4.420 nan 0.000 0.270 154 P C 0.920 178.222 177.300 0.002 0.000 1.216 154 P CA 0.350 63.455 63.100 0.009 0.000 0.788 154 P CB 0.769 32.483 31.700 0.025 0.000 0.883 155 A N 1.218 124.028 122.820 -0.016 0.000 2.014 155 A HA -0.120 4.200 4.320 0.001 0.000 0.218 155 A C 1.949 179.533 177.584 0.000 0.000 1.163 155 A CA 1.739 53.767 52.037 -0.015 0.000 0.652 155 A CB -1.485 17.497 19.000 -0.030 0.000 0.808 155 A HN 0.586 nan 8.150 nan 0.000 0.449 156 S N -1.225 114.478 115.700 0.006 0.000 2.507 156 S HA 0.046 4.517 4.470 0.001 0.000 0.235 156 S C 1.530 176.142 174.600 0.020 0.000 0.988 156 S CA 1.366 59.574 58.200 0.012 0.000 0.944 156 S CB -1.132 62.076 63.200 0.013 0.000 0.762 156 S HN 0.694 nan 8.310 nan 0.000 0.526 157 T N -0.410 114.160 114.554 0.027 0.000 3.272 157 T HA 0.571 4.921 4.350 0.001 0.000 0.250 157 T C 1.540 176.260 174.700 0.034 0.000 1.082 157 T CA 0.609 62.730 62.100 0.035 0.000 0.968 157 T CB -0.436 68.463 68.868 0.051 0.000 1.015 157 T HN 0.649 nan 8.240 nan 0.000 0.563 158 R N -0.877 119.638 120.500 0.026 0.000 2.650 158 R HA 0.791 5.131 4.340 0.001 0.000 0.212 158 R C 0.703 177.014 176.300 0.018 0.000 0.904 158 R CA 0.981 57.096 56.100 0.023 0.000 1.021 158 R CB -0.444 29.869 30.300 0.023 0.000 1.519 158 R HN 1.036 nan 8.270 nan 0.000 0.639 166 R N 0.719 121.226 120.500 0.011 0.000 1.950 166 R HA 0.789 5.129 4.340 0.001 0.000 0.200 166 R C 0.763 177.075 176.300 0.021 0.000 1.476 166 R CA 1.698 57.806 56.100 0.013 0.000 1.145 166 R CB -1.770 28.536 30.300 0.010 0.000 0.942 166 R HN 1.198 nan 8.270 nan 0.000 0.484 167 P HA 0.686 nan 4.420 nan 0.000 0.282 167 P C -0.057 177.262 177.300 0.032 0.000 1.259 167 P CA -0.242 62.882 63.100 0.040 0.000 0.826 167 P CB 0.620 32.357 31.700 0.062 0.000 1.064 168 I N 0.464 121.053 120.570 0.032 0.000 3.852 168 I HA 0.405 4.575 4.170 0.001 0.000 0.170 168 I C 2.394 178.526 176.117 0.024 0.000 1.534 168 I CA 1.066 62.381 61.300 0.024 0.000 0.791 168 I CB -0.664 37.348 38.000 0.020 0.000 1.878 168 I HN 0.527 nan 8.210 nan 0.000 0.942 169 G N 0.053 108.864 108.800 0.019 0.000 2.662 169 G HA2 0.194 4.155 3.960 0.001 0.000 0.215 169 G HA3 0.194 4.155 3.960 0.001 0.000 0.215 169 G C 0.324 175.236 174.900 0.020 0.000 1.310 169 G CA 0.767 45.877 45.100 0.017 0.000 0.849 169 G HN 0.654 nan 8.290 nan 0.000 0.568 170 R N -2.006 118.501 120.500 0.013 0.000 2.829 170 R HA 0.230 4.571 4.340 0.001 0.000 0.284 170 R C -1.001 175.294 176.300 -0.009 0.000 1.006 170 R CA -0.959 55.145 56.100 0.008 0.000 0.844 170 R CB -0.135 30.170 30.300 0.009 0.000 1.309 170 R HN 0.462 nan 8.270 nan 0.000 0.494 171 L N 0.484 121.691 121.223 -0.028 0.000 4.682 171 L HA -0.232 4.108 4.340 0.001 0.000 0.583 171 L C -0.420 176.427 176.870 -0.038 0.000 1.020 171 L CA 0.861 55.672 54.840 -0.048 0.000 0.459 171 L CB -0.760 41.271 42.059 -0.047 0.000 0.314 171 L HN 0.446 nan 8.230 nan 0.000 1.172 172 L N 3.849 125.043 121.223 -0.048 0.000 2.362 172 L HA 0.846 5.187 4.340 0.001 0.000 0.271 172 L C -0.250 176.590 176.870 -0.050 0.000 1.002 172 L CA -0.819 53.997 54.840 -0.040 0.000 0.818 172 L CB 2.170 44.209 42.059 -0.032 0.000 1.298 172 L HN 0.468 nan 8.230 nan 0.000 0.420 173 V N 1.085 120.966 119.914 -0.055 0.000 2.656 173 V HA 0.414 4.535 4.120 0.001 0.000 0.307 173 V C -0.854 175.184 176.094 -0.094 0.000 1.051 173 V CA -0.621 61.637 62.300 -0.071 0.000 0.893 173 V CB 2.238 34.019 31.823 -0.070 0.000 0.999 173 V HN 0.671 nan 8.190 nan 0.000 0.426 174 D N 5.191 125.531 120.400 -0.100 0.000 2.472 174 D HA 0.300 4.941 4.640 0.001 0.000 0.248 174 D C 0.340 176.519 176.300 -0.203 0.000 1.174 174 D CA 0.790 54.716 54.000 -0.124 0.000 0.883 174 D CB 1.371 42.102 40.800 -0.114 0.000 1.149 174 D HN 0.909 nan 8.370 nan 0.000 0.488 175 A N 2.699 125.367 122.820 -0.254 0.000 2.276 175 A HA 0.346 4.666 4.320 0.001 0.000 0.300 175 A C -0.004 177.308 177.584 -0.454 0.000 1.235 175 A CA -0.627 51.119 52.037 -0.486 0.000 0.867 175 A CB 0.401 18.905 19.000 -0.827 0.000 1.137 175 A HN 0.680 nan 8.150 nan 0.000 0.527 176 C N 3.904 122.934 119.300 -0.449 0.000 2.376 176 C HA 0.299 4.760 4.460 0.001 0.000 0.341 176 C C 0.809 175.795 174.990 -0.007 0.000 1.106 176 C CA -0.494 58.290 59.018 -0.391 0.000 1.631 176 C CB -2.350 24.978 27.740 -0.687 0.000 1.649 176 C HN 0.937 nan 8.230 nan 0.000 0.456 177 Y N 1.048 121.465 120.300 0.195 0.000 2.224 177 Y HA -0.112 4.438 4.550 0.001 0.000 0.289 177 Y C 2.137 178.124 175.900 0.145 0.000 1.146 177 Y CA 1.363 59.542 58.100 0.133 0.000 1.182 177 Y CB -0.435 38.084 38.460 0.099 0.000 0.983 177 Y HN 0.531 nan 8.280 nan 0.000 0.524 178 S N 1.990 117.923 115.700 0.387 0.000 2.811 178 S HA -0.042 4.429 4.470 0.001 0.000 0.325 178 S C -1.756 172.950 174.600 0.176 0.000 1.224 178 S CA -1.067 57.258 58.200 0.207 0.000 1.125 178 S CB 0.352 63.585 63.200 0.056 0.000 0.867 178 S HN 0.059 nan 8.310 nan 0.000 0.512 179 P HA 0.094 nan 4.420 nan 0.000 0.237 179 P C -0.568 176.766 177.300 0.057 0.000 1.178 179 P CA 0.382 63.526 63.100 0.074 0.000 0.766 179 P CB 0.243 31.972 31.700 0.050 0.000 0.876 180 V N -0.428 119.519 119.914 0.056 0.000 2.656 180 V HA 0.184 4.305 4.120 0.001 0.000 0.307 180 V C 0.944 177.069 176.094 0.051 0.000 1.051 180 V CA -0.323 61.999 62.300 0.037 0.000 0.893 180 V CB 2.246 34.076 31.823 0.011 0.000 0.999 180 V HN -0.219 nan 8.190 nan 0.000 0.426 181 E N 2.633 122.867 120.200 0.057 0.000 2.045 181 E HA 0.236 4.586 4.350 0.001 0.000 0.190 181 E C 0.325 176.954 176.600 0.048 0.000 0.968 181 E CA 0.833 57.278 56.400 0.075 0.000 0.813 181 E CB 0.325 30.074 29.700 0.083 0.000 0.780 181 E HN 0.559 nan 8.360 nan 0.000 0.455 182 R N -0.082 120.442 120.500 0.038 0.000 2.740 182 R HA 0.492 4.832 4.340 0.001 0.000 0.273 182 R C -1.013 175.299 176.300 0.020 0.000 0.998 182 R CA -0.762 55.357 56.100 0.033 0.000 0.900 182 R CB 1.872 32.201 30.300 0.048 0.000 1.223 182 R HN -0.022 nan 8.270 nan 0.000 0.466 183 I N 0.807 121.392 120.570 0.025 0.000 2.647 183 I HA 0.689 4.859 4.170 0.001 0.000 0.295 183 I C -0.539 175.611 176.117 0.056 0.000 1.078 183 I CA -0.768 60.550 61.300 0.031 0.000 1.048 183 I CB 1.895 39.919 38.000 0.039 0.000 1.239 183 I HN 0.847 nan 8.210 nan 0.000 0.421 184 A N 5.363 128.222 122.820 0.065 0.000 2.549 184 A HA 0.856 5.176 4.320 0.001 0.000 0.297 184 A C -1.844 175.811 177.584 0.118 0.000 1.061 184 A CA -0.488 51.585 52.037 0.059 0.000 0.690 184 A CB 2.114 21.127 19.000 0.022 0.000 1.287 184 A HN 0.729 nan 8.150 nan 0.000 0.402 185 Y N 0.315 120.610 120.300 -0.009 0.000 2.562 185 Y HA 0.813 5.363 4.550 0.000 0.000 0.345 185 Y C -1.091 174.791 175.900 -0.031 0.000 1.045 185 Y CA -1.286 56.798 58.100 -0.027 0.000 1.028 185 Y CB 1.533 39.970 38.460 -0.039 0.000 1.297 185 Y HN 0.545 nan 8.280 nan 0.000 0.463 186 N N 1.503 120.232 118.700 0.048 0.000 2.235 186 N HA 0.362 5.103 4.740 0.001 0.000 0.293 186 N C -0.347 175.180 175.510 0.029 0.000 1.083 186 N CA -0.621 52.406 53.050 -0.039 0.000 0.801 186 N CB 2.846 41.316 38.487 -0.028 0.000 1.559 186 N HN 0.614 nan 8.380 nan 0.000 0.472 187 V N 0.786 120.670 119.914 -0.049 0.000 2.725 187 V HA -0.009 4.111 4.120 0.001 0.000 0.247 187 V C 0.159 176.241 176.094 -0.019 0.000 1.058 187 V CA 0.598 62.848 62.300 -0.084 0.000 1.080 187 V CB -0.706 30.939 31.823 -0.297 0.000 0.713 187 V HN 0.721 nan 8.190 nan 0.000 0.465 188 E N 0.294 120.495 120.200 0.002 0.000 4.327 188 E HA -0.230 4.120 4.350 0.001 0.000 0.402 188 E C 0.203 176.815 176.600 0.021 0.000 0.319 188 E CA 0.191 56.600 56.400 0.016 0.000 1.197 188 E CB -0.157 29.551 29.700 0.013 0.000 0.578 188 E HN 0.600 nan 8.360 nan 0.000 0.369 189 A N 2.481 125.317 122.820 0.027 0.000 2.492 189 A HA 0.447 4.768 4.320 0.001 0.000 0.254 189 A C 0.497 178.095 177.584 0.023 0.000 1.091 189 A CA 0.444 52.499 52.037 0.030 0.000 0.768 189 A CB 0.493 19.512 19.000 0.031 0.000 1.028 189 A HN 0.678 nan 8.150 nan 0.000 0.498 190 A N 3.018 125.852 122.820 0.023 0.000 2.322 190 A HA 0.594 4.914 4.320 0.001 0.000 0.269 190 A C 0.791 178.386 177.584 0.018 0.000 1.094 190 A CA -0.533 51.515 52.037 0.018 0.000 0.807 190 A CB 0.303 19.312 19.000 0.016 0.000 1.047 190 A HN 0.729 nan 8.150 nan 0.000 0.487 191 R N 1.436 121.945 120.500 0.015 0.000 2.696 191 R HA 0.189 4.529 4.340 0.001 0.000 0.355 191 R C -0.438 175.869 176.300 0.012 0.000 1.138 191 R CA -0.272 55.836 56.100 0.014 0.000 1.059 191 R CB -0.284 30.024 30.300 0.013 0.000 1.380 191 R HN 0.496 nan 8.270 nan 0.000 0.578 192 V N 2.316 122.238 119.914 0.012 0.000 2.625 192 V HA -0.148 3.972 4.120 0.001 0.000 0.305 192 V C 1.066 177.166 176.094 0.010 0.000 1.055 192 V CA 0.866 63.172 62.300 0.010 0.000 1.209 192 V CB 0.139 31.968 31.823 0.009 0.000 0.877 192 V HN 0.354 nan 8.190 nan 0.000 0.489 193 E N 4.183 124.388 120.200 0.008 0.000 2.888 193 E HA -0.024 4.327 4.350 0.001 0.000 0.271 193 E C 0.869 177.473 176.600 0.007 0.000 1.527 193 E CA 0.044 56.448 56.400 0.007 0.000 1.700 193 E CB 0.104 29.808 29.700 0.006 0.000 1.410 193 E HN 0.731 nan 8.360 nan 0.000 0.445 194 Q N 0.241 120.046 119.800 0.009 0.000 2.474 194 Q HA 0.101 4.442 4.340 0.001 0.000 0.191 194 Q C 0.592 176.599 176.000 0.011 0.000 0.700 194 Q CA 0.081 55.889 55.803 0.008 0.000 0.849 194 Q CB 0.650 29.392 28.738 0.008 0.000 1.232 194 Q HN 0.137 nan 8.270 nan 0.000 0.563 195 R N -0.983 119.526 120.500 0.015 0.000 3.287 195 R HA 0.471 4.811 4.340 0.001 0.000 0.221 195 R C 0.620 176.932 176.300 0.021 0.000 1.684 195 R CA 0.093 56.204 56.100 0.018 0.000 0.976 195 R CB -0.111 30.203 30.300 0.024 0.000 2.102 195 R HN 0.085 nan 8.270 nan 0.000 0.541 196 T N -1.504 113.066 114.554 0.026 0.000 3.074 196 T HA 0.050 4.400 4.350 0.001 0.000 0.258 196 T C -0.743 173.977 174.700 0.034 0.000 0.891 196 T CA -0.065 62.051 62.100 0.027 0.000 0.867 196 T CB 0.167 69.049 68.868 0.023 0.000 1.261 196 T HN 0.398 nan 8.240 nan 0.000 0.537 197 D N 1.919 122.344 120.400 0.042 0.000 2.741 197 D HA 0.469 5.110 4.640 0.001 0.000 0.233 197 D C -0.778 175.560 176.300 0.063 0.000 1.160 197 D CA 0.087 54.118 54.000 0.053 0.000 1.003 197 D CB -0.272 40.563 40.800 0.059 0.000 1.064 197 D HN 0.443 nan 8.370 nan 0.000 0.503 198 L N 0.969 122.224 121.223 0.053 0.000 2.434 198 L HA 0.515 4.856 4.340 0.001 0.000 0.260 198 L C -0.315 176.582 176.870 0.045 0.000 0.983 198 L CA -1.020 53.852 54.840 0.052 0.000 0.820 198 L CB 2.409 44.491 42.059 0.038 0.000 1.361 198 L HN -0.044 nan 8.230 nan 0.000 0.410 199 D N 1.033 121.461 120.400 0.047 0.000 2.525 199 D HA 0.558 5.199 4.640 0.001 0.000 0.249 199 D C -0.997 175.316 176.300 0.021 0.000 1.072 199 D CA -0.429 53.593 54.000 0.037 0.000 1.067 199 D CB 2.190 43.017 40.800 0.045 0.000 1.282 199 D HN 0.423 nan 8.370 nan 0.000 0.587 200 K N 0.042 120.449 120.400 0.013 0.000 2.565 200 K HA 0.498 4.819 4.320 0.001 0.000 0.249 200 K C -1.406 175.195 176.600 0.001 0.000 0.958 200 K CA -0.882 55.408 56.287 0.005 0.000 0.806 200 K CB 1.683 34.187 32.500 0.007 0.000 1.194 200 K HN 0.167 nan 8.250 nan 0.000 0.434 201 L N 3.515 124.735 121.223 -0.005 0.000 2.281 201 L HA 0.278 4.619 4.340 0.001 0.000 0.285 201 L C -1.135 175.744 176.870 0.014 0.000 1.074 201 L CA -0.203 54.636 54.840 -0.002 0.000 0.817 201 L CB 1.378 43.416 42.059 -0.035 0.000 1.168 201 L HN 0.569 nan 8.230 nan 0.000 0.434 202 V N 7.478 127.415 119.914 0.040 0.000 2.318 202 V HA 0.348 4.468 4.120 0.001 0.000 0.271 202 V C 0.332 176.465 176.094 0.065 0.000 1.030 202 V CA -0.377 61.946 62.300 0.038 0.000 0.844 202 V CB 0.713 32.554 31.823 0.031 0.000 1.015 202 V HN 0.578 nan 8.190 nan 0.000 0.460 203 I N 4.139 124.733 120.570 0.040 0.000 2.304 203 I HA 0.343 4.514 4.170 0.001 0.000 0.291 203 I C 0.504 176.622 176.117 0.001 0.000 1.018 203 I CA -0.114 61.213 61.300 0.045 0.000 1.260 203 I CB 1.032 39.040 38.000 0.013 0.000 1.390 203 I HN 0.607 nan 8.210 nan 0.000 0.475 204 E N 7.503 127.703 120.200 -0.000 0.000 2.167 204 E HA 0.400 4.751 4.350 0.001 0.000 0.284 204 E C -0.970 175.545 176.600 -0.142 0.000 1.016 204 E CA -0.477 55.876 56.400 -0.079 0.000 0.817 204 E CB 1.115 30.808 29.700 -0.011 0.000 1.080 204 E HN 0.525 nan 8.360 nan 0.000 0.397 205 M N 3.478 122.919 119.600 -0.266 0.000 2.456 205 M HA 0.248 4.728 4.480 0.001 0.000 0.324 205 M C -0.887 175.217 176.300 -0.326 0.000 1.124 205 M CA -0.409 54.762 55.300 -0.216 0.000 0.959 205 M CB 1.810 34.331 32.600 -0.133 0.000 1.692 205 M HN 0.420 nan 8.290 nan 0.000 0.444 206 E N 2.422 122.547 120.200 -0.124 0.000 2.518 206 E HA 0.245 4.595 4.350 0.001 0.000 0.240 206 E C -1.319 175.291 176.600 0.016 0.000 0.996 206 E CA -0.170 56.224 56.400 -0.010 0.000 0.768 206 E CB 1.425 31.186 29.700 0.101 0.000 1.329 206 E HN 0.673 nan 8.360 nan 0.000 0.408 207 T N 1.267 115.828 114.554 0.011 0.000 2.852 207 T HA 0.162 4.512 4.350 0.001 0.000 0.281 207 T C 0.988 175.707 174.700 0.033 0.000 0.993 207 T CA -0.335 61.778 62.100 0.020 0.000 0.933 207 T CB 0.669 69.542 68.868 0.008 0.000 1.187 207 T HN 0.581 nan 8.240 nan 0.000 0.559 208 N N -0.279 118.438 118.700 0.029 0.000 2.235 208 N HA 0.247 4.987 4.740 0.001 0.000 0.209 208 N C 1.228 176.743 175.510 0.008 0.000 1.122 208 N CA 0.803 53.865 53.050 0.020 0.000 0.845 208 N CB -0.057 38.440 38.487 0.017 0.000 1.004 208 N HN 0.981 nan 8.380 nan 0.000 0.499 209 G N 0.209 109.017 108.800 0.014 0.000 2.320 209 G HA2 -0.399 3.561 3.960 0.001 0.000 0.242 209 G HA3 -0.399 3.561 3.960 0.001 0.000 0.242 209 G C 1.100 176.004 174.900 0.007 0.000 1.033 209 G CA 0.879 45.985 45.100 0.010 0.000 0.620 209 G HN 0.664 nan 8.290 nan 0.000 0.517 210 T N -1.355 113.202 114.554 0.006 0.000 3.098 210 T HA 0.469 4.819 4.350 0.001 0.000 0.266 210 T C 0.923 175.630 174.700 0.012 0.000 1.145 210 T CA 1.272 63.377 62.100 0.008 0.000 1.092 210 T CB 0.406 69.281 68.868 0.010 0.000 0.908 210 T HN 1.009 nan 8.240 nan 0.000 0.526 211 I N 0.859 121.436 120.570 0.012 0.000 2.619 211 I HA 0.336 4.506 4.170 0.001 0.000 0.292 211 I C -1.452 174.668 176.117 0.005 0.000 1.100 211 I CA -1.088 60.217 61.300 0.009 0.000 1.043 211 I CB 2.069 40.075 38.000 0.011 0.000 1.239 211 I HN -0.053 nan 8.210 nan 0.000 0.420 212 D N 8.809 129.210 120.400 0.002 0.000 2.341 212 D HA 0.187 4.827 4.640 0.001 0.000 0.245 212 D C -1.668 174.628 176.300 -0.006 0.000 1.106 212 D CA -1.245 52.755 54.000 -0.000 0.000 0.905 212 D CB 1.391 42.191 40.800 0.000 0.000 1.202 212 D HN 0.344 nan 8.370 nan 0.000 0.426 213 P HA -0.224 nan 4.420 nan 0.000 0.213 213 P C 1.242 178.532 177.300 -0.016 0.000 1.170 213 P CA 1.354 64.444 63.100 -0.018 0.000 0.902 213 P CB 0.402 32.090 31.700 -0.021 0.000 0.789 214 E N 0.698 120.891 120.200 -0.012 0.000 2.118 214 E HA -0.226 4.124 4.350 0.001 0.000 0.195 214 E C 2.139 178.732 176.600 -0.011 0.000 0.992 214 E CA 1.524 57.917 56.400 -0.012 0.000 0.804 214 E CB -0.268 29.427 29.700 -0.009 0.000 0.741 214 E HN 0.432 nan 8.360 nan 0.000 0.458 215 E N -0.195 119.999 120.200 -0.009 0.000 2.285 215 E HA -0.076 4.274 4.350 0.001 0.000 0.194 215 E C 1.889 178.483 176.600 -0.009 0.000 0.997 215 E CA 0.764 57.159 56.400 -0.008 0.000 0.845 215 E CB -0.055 29.642 29.700 -0.004 0.000 0.782 215 E HN 0.283 nan 8.360 nan 0.000 0.491 216 A N 1.483 124.297 122.820 -0.010 0.000 1.929 216 A HA -0.043 4.278 4.320 0.001 0.000 0.216 216 A C 2.177 179.752 177.584 -0.015 0.000 1.176 216 A CA 0.844 52.874 52.037 -0.011 0.000 0.628 216 A CB -0.249 18.743 19.000 -0.012 0.000 0.816 216 A HN 0.249 nan 8.150 nan 0.000 0.444 217 I N -0.125 120.434 120.570 -0.018 0.000 2.233 217 I HA -0.112 4.059 4.170 0.001 0.000 0.243 217 I C 2.325 178.430 176.117 -0.020 0.000 1.093 217 I CA 1.177 62.465 61.300 -0.021 0.000 1.380 217 I CB -1.255 36.731 38.000 -0.023 0.000 1.067 217 I HN 0.332 nan 8.210 nan 0.000 0.413 218 R N 0.175 120.665 120.500 -0.016 0.000 2.285 218 R HA -0.144 4.196 4.340 0.001 0.000 0.213 218 R C 2.104 178.396 176.300 -0.014 0.000 1.068 218 R CA 0.584 56.675 56.100 -0.015 0.000 1.004 218 R CB -0.149 30.143 30.300 -0.013 0.000 0.873 218 R HN 0.158 nan 8.270 nan 0.000 0.467 219 R N 0.610 121.101 120.500 -0.014 0.000 2.206 219 R HA 0.162 4.503 4.340 0.001 0.000 0.198 219 R C 1.786 178.077 176.300 -0.016 0.000 0.986 219 R CA 1.073 57.164 56.100 -0.014 0.000 1.029 219 R CB -0.162 30.132 30.300 -0.011 0.000 0.966 219 R HN 0.122 nan 8.270 nan 0.000 0.487 220 A N 0.470 123.280 122.820 -0.017 0.000 1.872 220 A HA 0.088 4.408 4.320 0.001 0.000 0.214 220 A C 2.303 179.876 177.584 -0.019 0.000 1.187 220 A CA 1.466 53.491 52.037 -0.020 0.000 0.614 220 A CB -1.013 17.973 19.000 -0.024 0.000 0.826 220 A HN 0.394 nan 8.150 nan 0.000 0.442 221 A N -0.932 121.876 122.820 -0.020 0.000 1.902 221 A HA -0.101 4.219 4.320 0.001 0.000 0.217 221 A C 2.282 179.858 177.584 -0.013 0.000 1.181 221 A CA 2.325 54.352 52.037 -0.017 0.000 0.623 221 A CB -1.294 17.695 19.000 -0.019 0.000 0.818 221 A HN 0.417 nan 8.150 nan 0.000 0.443 222 T N 0.178 114.723 114.554 -0.014 0.000 2.833 222 T HA -0.048 4.303 4.350 0.001 0.000 0.269 222 T C 1.730 176.422 174.700 -0.014 0.000 1.054 222 T CA 1.402 63.494 62.100 -0.014 0.000 1.135 222 T CB -0.359 68.501 68.868 -0.014 0.000 0.869 222 T HN 0.440 nan 8.240 nan 0.000 0.466 223 I N 0.270 120.832 120.570 -0.014 0.000 2.353 223 I HA -0.087 4.083 4.170 0.001 0.000 0.248 223 I C 2.211 178.323 176.117 -0.008 0.000 1.119 223 I CA 0.606 61.898 61.300 -0.014 0.000 1.417 223 I CB -0.249 37.742 38.000 -0.015 0.000 1.078 223 I HN 0.178 nan 8.210 nan 0.000 0.421 224 L N 1.343 122.563 121.223 -0.005 0.000 1.961 224 L HA -0.142 4.199 4.340 0.001 0.000 0.210 224 L C 2.658 179.535 176.870 0.013 0.000 1.072 224 L CA 2.305 57.148 54.840 0.005 0.000 0.749 224 L CB -0.952 41.108 42.059 0.001 0.000 0.889 224 L HN 0.188 nan 8.230 nan 0.000 0.432 225 A N -0.956 121.868 122.820 0.007 0.000 1.948 225 A HA -0.273 4.047 4.320 0.001 0.000 0.220 225 A C 2.142 179.722 177.584 -0.006 0.000 1.177 225 A CA 2.122 54.164 52.037 0.008 0.000 0.636 225 A CB -0.739 18.262 19.000 0.001 0.000 0.815 225 A HN 0.670 nan 8.150 nan 0.000 0.449 226 E N -0.820 119.370 120.200 -0.016 0.000 2.274 226 E HA -0.125 4.225 4.350 0.001 0.000 0.194 226 E C 2.021 178.593 176.600 -0.047 0.000 0.996 226 E CA 0.573 56.953 56.400 -0.034 0.000 0.840 226 E CB -0.057 29.625 29.700 -0.031 0.000 0.772 226 E HN 0.592 nan 8.360 nan 0.000 0.491 227 Q N 0.098 119.886 119.800 -0.020 0.000 2.172 227 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 227 Q C 1.998 177.979 176.000 -0.032 0.000 0.964 227 Q CA 0.778 56.575 55.803 -0.011 0.000 0.855 227 Q CB 0.156 28.915 28.738 0.034 0.000 0.918 227 Q HN 0.377 nan 8.270 nan 0.000 0.444 228 L N 0.404 121.628 121.223 0.001 0.000 2.591 228 L HA 0.022 4.362 4.340 0.001 0.000 0.228 228 L C 1.715 178.479 176.870 -0.178 0.000 1.133 228 L CA 0.065 54.929 54.840 0.039 0.000 0.880 228 L CB -0.206 41.943 42.059 0.150 0.000 1.033 228 L HN 0.120 nan 8.230 nan 0.000 0.450 229 E N 1.389 121.463 120.200 -0.210 0.000 2.171 229 E HA -0.225 4.126 4.350 0.001 0.000 0.197 229 E C 2.116 178.540 176.600 -0.294 0.000 0.997 229 E CA 1.292 57.574 56.400 -0.196 0.000 0.810 229 E CB -0.037 29.579 29.700 -0.140 0.000 0.738 229 E HN 0.560 nan 8.360 nan 0.000 0.467 230 A N 0.100 122.565 122.820 -0.591 0.000 2.238 230 A HA -0.006 4.315 4.320 0.001 0.000 0.208 230 A C 0.653 177.936 177.584 -0.501 0.000 1.177 230 A CA 0.368 52.050 52.037 -0.592 0.000 0.804 230 A CB -0.077 18.520 19.000 -0.672 0.000 0.823 230 A HN 0.159 nan 8.150 nan 0.000 0.482 231 F N -0.735 119.218 119.950 0.005 0.000 2.814 231 F HA 0.338 4.865 4.527 0.000 0.000 0.326 231 F C 0.324 176.130 175.800 0.011 0.000 1.159 231 F CA -1.109 56.895 58.000 0.008 0.000 1.234 231 F CB -0.409 38.596 39.000 0.008 0.000 1.016 231 F HN 0.032 nan 8.300 nan 0.000 0.510 232 V N 0.000 119.960 119.914 0.077 0.000 2.409 232 V HA 0.000 4.120 4.120 0.001 0.000 0.244 232 V CA 0.000 62.337 62.300 0.062 0.000 1.235 232 V CB 0.000 31.844 31.823 0.034 0.000 1.184 232 V HN 0.000 nan 8.190 nan 0.000 0.556