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 1c41_1_C DATA FIRST_RESID 5 DATA SEQUENCE GPTPQQHDGS ALRIGIVHAR WNETIIEPLL AGTKAKLLAC GVKESNIVVQ DATA SEQUENCE SVPGSWELPI AVQRLYSASQ LQXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSTGPFDAL IAIGVLIKGE TMHFEYIADS VSHGLMRVQL DTGVPVIFGV DATA SEQUENCE LTVLTDDQAK ARAGVIEGSH NHGEDWGLAA VEMGVRRRDW AAGKT 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.877 174.900 -0.039 0.000 0.946 5 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 6 P HA 0.760 nan 4.420 nan 0.000 0.287 6 P C -0.521 176.763 177.300 -0.028 0.000 1.296 6 P CA -0.493 62.592 63.100 -0.025 0.000 0.811 6 P CB 1.356 33.048 31.700 -0.014 0.000 1.211 7 T N -1.239 113.312 114.554 -0.006 0.000 2.758 7 T HA 0.457 4.808 4.350 0.002 0.000 0.285 7 T C -1.877 172.828 174.700 0.008 0.000 0.981 7 T CA -1.321 60.778 62.100 -0.003 0.000 0.965 7 T CB 0.538 69.410 68.868 0.007 0.000 0.927 7 T HN 0.380 nan 8.240 nan 0.000 0.448 8 P HA 0.250 nan 4.420 nan 0.000 0.269 8 P C -0.971 176.351 177.300 0.037 0.000 1.209 8 P CA -0.330 62.779 63.100 0.014 0.000 0.776 8 P CB 0.683 32.383 31.700 -0.001 0.000 0.876 9 Q N 0.872 120.713 119.800 0.068 0.000 2.313 9 Q HA 0.201 4.542 4.340 0.002 0.000 0.255 9 Q C -1.201 174.906 176.000 0.179 0.000 0.944 9 Q CA -0.399 55.472 55.803 0.113 0.000 0.881 9 Q CB 2.461 31.316 28.738 0.195 0.000 1.375 9 Q HN 0.505 nan 8.270 nan 0.000 0.422 10 Q N 2.866 122.732 119.800 0.111 0.000 2.307 10 Q HA 0.378 4.719 4.340 0.002 0.000 0.262 10 Q C -1.087 174.972 176.000 0.099 0.000 0.961 10 Q CA -0.256 55.621 55.803 0.122 0.000 0.882 10 Q CB 1.105 29.870 28.738 0.045 0.000 1.264 10 Q HN 0.598 nan 8.270 nan 0.000 0.446 11 H N 1.716 120.784 119.070 -0.004 0.000 2.737 11 H HA 0.089 4.646 4.556 0.002 0.000 0.358 11 H C 0.012 175.336 175.328 -0.006 0.000 1.187 11 H CA -1.031 55.011 56.048 -0.011 0.000 1.221 11 H CB 1.789 31.539 29.762 -0.020 0.000 1.799 11 H HN 0.771 nan 8.280 nan 0.000 0.568 12 D N 1.309 121.772 120.400 0.106 0.000 2.119 12 D HA -0.109 4.532 4.640 0.002 0.000 0.199 12 D C 1.060 177.398 176.300 0.063 0.000 0.987 12 D CA 1.869 55.904 54.000 0.057 0.000 0.858 12 D CB -0.551 40.269 40.800 0.035 0.000 1.008 12 D HN 0.991 nan 8.370 nan 0.000 0.450 13 G N -0.188 108.648 108.800 0.061 0.000 2.395 13 G HA2 -0.269 3.692 3.960 0.002 0.000 0.300 13 G HA3 -0.269 3.692 3.960 0.002 0.000 0.300 13 G C 0.781 175.708 174.900 0.045 0.000 0.998 13 G CA 1.331 46.461 45.100 0.050 0.000 1.046 13 G HN 0.516 nan 8.290 nan 0.000 0.513 14 S N -2.378 113.344 115.700 0.037 0.000 2.502 14 S HA 0.543 5.014 4.470 0.002 0.000 0.215 14 S C 1.873 176.492 174.600 0.031 0.000 1.009 14 S CA 1.006 59.225 58.200 0.032 0.000 0.908 14 S CB 0.760 63.975 63.200 0.025 0.000 0.801 14 S HN 1.574 nan 8.310 nan 0.000 0.505 15 A N 0.730 123.568 122.820 0.030 0.000 2.423 15 A HA 0.613 4.935 4.320 0.002 0.000 0.246 15 A C 0.110 177.716 177.584 0.036 0.000 1.278 15 A CA -0.298 51.755 52.037 0.027 0.000 0.903 15 A CB -0.172 18.840 19.000 0.020 0.000 0.997 15 A HN 0.389 nan 8.150 nan 0.000 0.510 16 L N -0.065 121.187 121.223 0.047 0.000 2.379 16 L HA 0.485 4.826 4.340 0.002 0.000 0.269 16 L C 0.629 177.553 176.870 0.091 0.000 1.084 16 L CA -0.010 54.870 54.840 0.067 0.000 0.802 16 L CB 1.007 43.106 42.059 0.066 0.000 1.175 16 L HN 0.316 nan 8.230 nan 0.000 0.448 17 R N 3.281 123.860 120.500 0.133 0.000 2.435 17 R HA 0.543 4.884 4.340 0.002 0.000 0.308 17 R C -1.426 175.100 176.300 0.378 0.000 0.975 17 R CA -0.591 55.631 56.100 0.203 0.000 0.867 17 R CB 0.766 31.130 30.300 0.106 0.000 1.171 17 R HN 0.424 nan 8.270 nan 0.000 0.470 18 I N 2.988 123.746 120.570 0.313 0.000 2.412 18 I HA 0.421 4.592 4.170 0.002 0.000 0.296 18 I C 0.708 176.819 176.117 -0.009 0.000 0.987 18 I CA -0.691 60.721 61.300 0.186 0.000 1.180 18 I CB 1.520 39.572 38.000 0.087 0.000 1.340 18 I HN 0.704 nan 8.210 nan 0.000 0.455 19 G N 6.513 115.031 108.800 -0.471 0.000 2.416 19 G HA2 0.750 4.711 3.960 0.002 0.000 0.324 19 G HA3 0.750 4.711 3.960 0.002 0.000 0.324 19 G C -0.822 173.851 174.900 -0.377 0.000 1.194 19 G CA -0.379 44.184 45.100 -0.895 0.000 0.922 19 G HN 0.462 nan 8.290 nan 0.000 0.467 20 I N 1.723 122.166 120.570 -0.213 0.000 2.498 20 I HA 0.397 4.568 4.170 0.002 0.000 0.290 20 I C -0.721 175.374 176.117 -0.036 0.000 1.032 20 I CA -1.068 60.186 61.300 -0.077 0.000 1.073 20 I CB 2.536 40.544 38.000 0.013 0.000 1.251 20 I HN 0.078 nan 8.210 nan 0.000 0.426 21 V N 5.430 125.328 119.914 -0.027 0.000 2.483 21 V HA 0.430 4.551 4.120 0.002 0.000 0.297 21 V C -0.540 175.565 176.094 0.018 0.000 1.027 21 V CA -0.603 61.677 62.300 -0.034 0.000 0.855 21 V CB 1.580 33.361 31.823 -0.069 0.000 0.995 21 V HN 0.748 nan 8.190 nan 0.000 0.424 22 H N 3.116 122.183 119.070 -0.005 0.000 2.690 22 H HA 0.882 5.438 4.556 0.001 0.000 0.368 22 H C -0.310 175.041 175.328 0.037 0.000 1.150 22 H CA -0.642 55.412 56.048 0.011 0.000 1.174 22 H CB 2.181 31.962 29.762 0.032 0.000 1.684 22 H HN 0.667 nan 8.280 nan 0.000 0.538 23 A N 1.918 124.800 122.820 0.103 0.000 2.259 23 A HA 0.378 4.699 4.320 0.002 0.000 0.278 23 A C 0.880 178.593 177.584 0.216 0.000 1.107 23 A CA -0.720 51.382 52.037 0.108 0.000 0.828 23 A CB 0.587 19.674 19.000 0.146 0.000 1.111 23 A HN 0.873 nan 8.150 nan 0.000 0.498 24 R N -1.387 119.251 120.500 0.229 0.000 2.437 24 R HA 0.072 4.413 4.340 0.002 0.000 0.257 24 R C -1.048 175.382 176.300 0.217 0.000 0.927 24 R CA -0.279 55.950 56.100 0.214 0.000 1.078 24 R CB 0.323 30.694 30.300 0.118 0.000 1.161 24 R HN 0.731 nan 8.270 nan 0.000 0.529 25 W N 2.360 123.710 121.300 0.083 0.000 2.216 25 W HA 0.122 4.785 4.660 0.004 0.000 0.326 25 W C 0.412 176.975 176.519 0.073 0.000 1.319 25 W CA 0.402 57.793 57.345 0.077 0.000 1.213 25 W CB 0.443 29.957 29.460 0.089 0.000 1.171 25 W HN 0.140 nan 8.180 nan 0.000 0.557 26 N N 2.238 121.076 118.700 0.229 0.000 2.746 26 N HA -0.218 4.523 4.740 0.002 0.000 0.250 26 N C 0.703 176.281 175.510 0.113 0.000 1.055 26 N CA 1.028 54.174 53.050 0.160 0.000 0.699 26 N CB -0.912 37.694 38.487 0.199 0.000 0.919 26 N HN 0.686 nan 8.380 nan 0.000 0.548 27 E N -0.248 119.998 120.200 0.077 0.000 2.118 27 E HA -0.183 4.168 4.350 0.002 0.000 0.195 27 E C 1.862 178.483 176.600 0.035 0.000 0.992 27 E CA 2.039 58.477 56.400 0.063 0.000 0.804 27 E CB -0.095 29.630 29.700 0.042 0.000 0.741 27 E HN 0.753 nan 8.360 nan 0.000 0.458 28 T N -0.745 113.824 114.554 0.025 0.000 3.025 28 T HA -0.078 4.273 4.350 0.002 0.000 0.270 28 T C 1.705 176.411 174.700 0.010 0.000 1.126 28 T CA 0.614 62.720 62.100 0.011 0.000 1.105 28 T CB -0.002 68.870 68.868 0.007 0.000 0.884 28 T HN 0.004 nan 8.240 nan 0.000 0.522 29 I N -0.076 120.510 120.570 0.028 0.000 3.172 29 I HA 0.210 4.381 4.170 0.002 0.000 0.278 29 I C 2.316 178.450 176.117 0.028 0.000 1.174 29 I CA -0.046 61.269 61.300 0.024 0.000 1.445 29 I CB -0.624 37.403 38.000 0.046 0.000 1.175 29 I HN 0.184 nan 8.210 nan 0.000 0.447 30 I N 1.114 121.713 120.570 0.048 0.000 2.179 30 I HA -0.235 3.936 4.170 0.002 0.000 0.242 30 I C 2.585 178.680 176.117 -0.037 0.000 1.088 30 I CA 1.430 62.755 61.300 0.041 0.000 1.357 30 I CB -0.890 37.161 38.000 0.085 0.000 1.051 30 I HN 0.253 nan 8.210 nan 0.000 0.409 31 E N 0.915 121.086 120.200 -0.048 0.000 2.038 31 E HA -0.199 4.152 4.350 0.002 0.000 0.195 31 E C -0.182 176.379 176.600 -0.066 0.000 1.000 31 E CA 1.830 58.184 56.400 -0.076 0.000 0.803 31 E CB -1.385 28.287 29.700 -0.047 0.000 0.750 31 E HN 0.276 nan 8.360 nan 0.000 0.448 32 P HA -0.129 nan 4.420 nan 0.000 0.216 32 P C 1.716 178.964 177.300 -0.086 0.000 1.150 32 P CA 1.108 64.170 63.100 -0.064 0.000 0.837 32 P CB -0.108 31.557 31.700 -0.059 0.000 0.786 33 L N -1.578 119.603 121.223 -0.070 0.000 1.988 33 L HA -0.167 4.174 4.340 0.002 0.000 0.207 33 L C 2.382 179.228 176.870 -0.039 0.000 1.071 33 L CA 1.115 55.909 54.840 -0.076 0.000 0.744 33 L CB -1.216 40.880 42.059 0.060 0.000 0.893 33 L HN -0.012 nan 8.230 nan 0.000 0.433 34 L N 0.359 121.564 121.223 -0.029 0.000 2.043 34 L HA -0.218 4.123 4.340 0.002 0.000 0.212 34 L C 2.611 179.454 176.870 -0.045 0.000 1.075 34 L CA 2.108 56.920 54.840 -0.048 0.000 0.752 34 L CB -0.866 41.080 42.059 -0.188 0.000 0.891 34 L HN 0.200 nan 8.230 nan 0.000 0.432 35 A N -0.562 122.220 122.820 -0.062 0.000 1.865 35 A HA -0.131 4.190 4.320 0.002 0.000 0.217 35 A C 2.380 179.934 177.584 -0.050 0.000 1.191 35 A CA 1.877 53.883 52.037 -0.051 0.000 0.623 35 A CB -1.666 17.301 19.000 -0.054 0.000 0.826 35 A HN 0.538 nan 8.150 nan 0.000 0.444 36 G N -1.540 107.213 108.800 -0.078 0.000 2.418 36 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 36 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 36 G C 1.740 176.597 174.900 -0.071 0.000 1.158 36 G CA 1.994 47.035 45.100 -0.098 0.000 0.771 36 G HN 0.605 nan 8.290 nan 0.000 0.545 37 T N -0.335 114.192 114.554 -0.044 0.000 2.777 37 T HA -0.078 4.273 4.350 0.002 0.000 0.266 37 T C 2.244 176.962 174.700 0.031 0.000 1.040 37 T CA 1.995 64.109 62.100 0.024 0.000 1.141 37 T CB -0.269 68.684 68.868 0.142 0.000 0.868 37 T HN 0.353 nan 8.240 nan 0.000 0.444 38 K N 0.217 120.629 120.400 0.020 0.000 2.057 38 K HA -0.000 4.321 4.320 0.002 0.000 0.207 38 K C 2.521 179.130 176.600 0.014 0.000 1.049 38 K CA 1.138 57.438 56.287 0.021 0.000 0.931 38 K CB -0.593 31.915 32.500 0.012 0.000 0.714 38 K HN 0.418 nan 8.250 nan 0.000 0.440 39 A N 2.018 124.837 122.820 -0.001 0.000 1.859 39 A HA -0.231 4.090 4.320 0.002 0.000 0.218 39 A C 1.980 179.567 177.584 0.005 0.000 1.209 39 A CA 1.922 53.957 52.037 -0.003 0.000 0.639 39 A CB -0.615 18.375 19.000 -0.017 0.000 0.835 39 A HN 0.202 nan 8.150 nan 0.000 0.450 40 K N -0.394 120.008 120.400 0.002 0.000 2.218 40 K HA -0.092 4.229 4.320 0.002 0.000 0.205 40 K C 1.922 178.539 176.600 0.028 0.000 1.046 40 K CA 1.030 57.325 56.287 0.013 0.000 0.933 40 K CB -0.635 31.871 32.500 0.010 0.000 0.728 40 K HN 0.597 nan 8.250 nan 0.000 0.454 41 L N 0.318 121.560 121.223 0.033 0.000 1.976 41 L HA -0.208 4.133 4.340 0.002 0.000 0.209 41 L C 2.425 179.317 176.870 0.037 0.000 1.071 41 L CA 1.175 56.040 54.840 0.041 0.000 0.746 41 L CB -0.537 41.550 42.059 0.047 0.000 0.890 41 L HN 0.118 nan 8.230 nan 0.000 0.432 42 L N -0.313 120.929 121.223 0.031 0.000 2.012 42 L HA -0.227 4.114 4.340 0.002 0.000 0.210 42 L C 2.826 179.710 176.870 0.024 0.000 1.073 42 L CA 1.265 56.121 54.840 0.027 0.000 0.748 42 L CB -0.880 41.191 42.059 0.021 0.000 0.891 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 A N -1.249 121.583 122.820 0.021 0.000 2.084 43 A HA -0.233 4.088 4.320 0.002 0.000 0.221 43 A C 2.122 179.721 177.584 0.024 0.000 1.161 43 A CA 1.854 53.902 52.037 0.018 0.000 0.653 43 A CB -0.979 18.030 19.000 0.015 0.000 0.802 43 A HN 0.607 nan 8.150 nan 0.000 0.457 44 C N -1.674 117.645 119.300 0.032 0.000 2.754 44 C HA 0.497 4.958 4.460 0.002 0.000 0.276 44 C C 1.916 176.928 174.990 0.037 0.000 1.264 44 C CA 0.216 59.257 59.018 0.039 0.000 1.700 44 C CB -0.931 26.841 27.740 0.053 0.000 1.885 44 C HN 1.062 nan 8.230 nan 0.000 0.607 45 G N 0.443 109.261 108.800 0.031 0.000 2.176 45 G HA2 -0.210 3.751 3.960 0.002 0.000 0.232 45 G HA3 -0.210 3.751 3.960 0.002 0.000 0.232 45 G C 0.090 175.010 174.900 0.034 0.000 0.986 45 G CA 0.178 45.295 45.100 0.029 0.000 0.643 45 G HN 0.349 nan 8.290 nan 0.000 0.522 46 V N 1.712 121.650 119.914 0.039 0.000 2.529 46 V HA 0.217 4.338 4.120 0.002 0.000 0.292 46 V C 1.118 177.238 176.094 0.043 0.000 1.028 46 V CA 0.158 62.485 62.300 0.046 0.000 1.074 46 V CB 1.043 32.899 31.823 0.054 0.000 0.958 46 V HN 0.339 nan 8.190 nan 0.000 0.481 47 K N 3.427 123.853 120.400 0.043 0.000 2.412 47 K HA 0.041 4.362 4.320 0.002 0.000 0.281 47 K C 1.188 177.815 176.600 0.044 0.000 1.027 47 K CA -0.066 56.243 56.287 0.038 0.000 0.989 47 K CB 0.802 33.322 32.500 0.034 0.000 0.935 47 K HN 0.744 nan 8.250 nan 0.000 0.475 48 E N 2.423 122.646 120.200 0.038 0.000 2.136 48 E HA -0.275 4.077 4.350 0.002 0.000 0.202 48 E C 1.446 178.075 176.600 0.048 0.000 1.019 48 E CA 2.454 58.878 56.400 0.040 0.000 0.819 48 E CB -0.058 29.660 29.700 0.031 0.000 0.739 48 E HN 0.606 nan 8.360 nan 0.000 0.458 49 S N -0.884 114.842 115.700 0.045 0.000 2.515 49 S HA -0.001 4.470 4.470 0.002 0.000 0.231 49 S C 1.180 175.819 174.600 0.065 0.000 0.987 49 S CA 0.600 58.829 58.200 0.048 0.000 0.936 49 S CB -0.158 63.062 63.200 0.035 0.000 0.766 49 S HN 0.224 nan 8.310 nan 0.000 0.528 50 N N 1.118 119.862 118.700 0.072 0.000 2.268 50 N HA 0.351 5.092 4.740 0.002 0.000 0.204 50 N C -0.586 175.014 175.510 0.151 0.000 1.124 50 N CA 0.125 53.235 53.050 0.099 0.000 0.838 50 N CB 0.277 38.813 38.487 0.081 0.000 0.994 50 N HN 0.519 nan 8.380 nan 0.000 0.489 51 I N 1.325 121.971 120.570 0.127 0.000 2.359 51 I HA 0.223 4.394 4.170 0.002 0.000 0.284 51 I C -0.375 175.819 176.117 0.127 0.000 1.018 51 I CA -0.647 60.726 61.300 0.122 0.000 1.173 51 I CB 1.557 39.605 38.000 0.079 0.000 1.326 51 I HN -0.360 nan 8.210 nan 0.000 0.462 52 V N 7.448 127.458 119.914 0.160 0.000 2.481 52 V HA 0.397 4.518 4.120 0.002 0.000 0.286 52 V C 0.026 176.146 176.094 0.043 0.000 1.042 52 V CA -0.485 61.898 62.300 0.139 0.000 0.928 52 V CB 2.044 34.030 31.823 0.271 0.000 0.986 52 V HN 0.394 nan 8.190 nan 0.000 0.462 53 V N 5.509 125.460 119.914 0.063 0.000 2.488 53 V HA 0.439 4.560 4.120 0.002 0.000 0.293 53 V C -0.417 175.724 176.094 0.078 0.000 1.027 53 V CA -0.588 61.756 62.300 0.074 0.000 0.862 53 V CB 1.477 33.363 31.823 0.104 0.000 1.008 53 V HN 0.968 nan 8.190 nan 0.000 0.428 54 Q N 2.199 122.020 119.800 0.035 0.000 2.416 54 Q HA 0.832 5.173 4.340 0.002 0.000 0.279 54 Q C -0.415 175.495 176.000 -0.151 0.000 1.101 54 Q CA -0.780 55.014 55.803 -0.015 0.000 0.830 54 Q CB 2.789 31.518 28.738 -0.014 0.000 1.402 54 Q HN 0.798 nan 8.270 nan 0.000 0.445 55 S N -0.667 114.899 115.700 -0.225 0.000 2.677 55 S HA 0.885 5.356 4.470 0.002 0.000 0.304 55 S C -0.447 174.034 174.600 -0.198 0.000 1.108 55 S CA -0.653 57.278 58.200 -0.450 0.000 0.944 55 S CB 1.610 64.454 63.200 -0.594 0.000 1.127 55 S HN 0.605 nan 8.310 nan 0.000 0.511 56 V N -3.134 116.683 119.914 -0.161 0.000 3.188 56 V HA 0.652 4.773 4.120 0.002 0.000 0.305 56 V C -2.368 173.751 176.094 0.041 0.000 1.232 56 V CA -2.101 60.181 62.300 -0.029 0.000 1.043 56 V CB 1.200 33.021 31.823 -0.004 0.000 1.068 56 V HN 0.684 nan 8.190 nan 0.000 0.439 57 P HA 0.071 nan 4.420 nan 0.000 0.212 57 P C 0.677 178.193 177.300 0.360 0.000 1.180 57 P CA 2.051 65.271 63.100 0.200 0.000 0.906 57 P CB 0.147 31.965 31.700 0.197 0.000 0.782 58 G N -1.661 107.320 108.800 0.302 0.000 2.788 58 G HA2 0.343 4.304 3.960 0.002 0.000 0.293 58 G HA3 0.343 4.304 3.960 0.002 0.000 0.293 58 G C 0.811 175.784 174.900 0.121 0.000 1.305 58 G CA -0.157 45.079 45.100 0.226 0.000 1.005 58 G HN -0.047 nan 8.290 nan 0.000 0.496 59 S N -0.757 114.967 115.700 0.039 0.000 2.399 59 S HA -0.105 4.366 4.470 0.002 0.000 0.231 59 S C 1.578 176.206 174.600 0.047 0.000 1.022 59 S CA 0.859 59.069 58.200 0.018 0.000 0.983 59 S CB -0.268 62.913 63.200 -0.031 0.000 0.803 59 S HN 0.606 nan 8.310 nan 0.000 0.480 60 W N 2.422 123.676 121.300 -0.077 0.000 2.350 60 W HA -0.165 4.495 4.660 0.001 0.000 0.289 60 W C 1.124 177.628 176.519 -0.025 0.000 1.215 60 W CA 1.460 58.772 57.345 -0.055 0.000 1.236 60 W CB -0.141 29.287 29.460 -0.052 0.000 1.130 60 W HN 0.305 nan 8.180 nan 0.000 0.541 61 E N 0.265 120.534 120.200 0.115 0.000 2.358 61 E HA -0.125 4.226 4.350 0.002 0.000 0.195 61 E C 1.926 178.494 176.600 -0.053 0.000 1.010 61 E CA 0.431 56.855 56.400 0.040 0.000 0.856 61 E CB -0.676 29.084 29.700 0.100 0.000 0.795 61 E HN 0.065 nan 8.360 nan 0.000 0.504 62 L N 1.350 122.533 121.223 -0.067 0.000 1.963 62 L HA -0.182 4.159 4.340 0.002 0.000 0.220 62 L C -0.734 176.071 176.870 -0.109 0.000 1.076 62 L CA 2.247 57.037 54.840 -0.083 0.000 0.772 62 L CB -1.624 40.383 42.059 -0.087 0.000 0.892 62 L HN 0.189 nan 8.230 nan 0.000 0.435 63 P HA -0.213 nan 4.420 nan 0.000 0.215 63 P C 2.030 179.257 177.300 -0.122 0.000 1.157 63 P CA 1.572 64.582 63.100 -0.150 0.000 0.868 63 P CB -0.099 31.474 31.700 -0.211 0.000 0.788 64 I N 0.442 120.926 120.570 -0.143 0.000 2.226 64 I HA -0.178 3.993 4.170 0.002 0.000 0.245 64 I C 2.350 178.445 176.117 -0.036 0.000 1.100 64 I CA 1.438 62.689 61.300 -0.082 0.000 1.374 64 I CB -1.202 36.756 38.000 -0.070 0.000 1.057 64 I HN -0.120 nan 8.210 nan 0.000 0.413 65 A N -0.383 122.414 122.820 -0.038 0.000 1.902 65 A HA -0.138 4.183 4.320 0.002 0.000 0.217 65 A C 2.372 179.948 177.584 -0.012 0.000 1.181 65 A CA 2.099 54.125 52.037 -0.018 0.000 0.623 65 A CB -1.246 17.738 19.000 -0.028 0.000 0.818 65 A HN 0.323 nan 8.150 nan 0.000 0.443 66 V N 0.104 119.999 119.914 -0.032 0.000 2.358 66 V HA -0.295 3.826 4.120 0.002 0.000 0.246 66 V C 2.717 178.830 176.094 0.033 0.000 1.047 66 V CA 2.211 64.497 62.300 -0.023 0.000 1.035 66 V CB -0.779 31.011 31.823 -0.055 0.000 0.658 66 V HN 0.752 nan 8.190 nan 0.000 0.452 67 Q N -0.215 119.598 119.800 0.022 0.000 2.096 67 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 67 Q C 2.488 178.558 176.000 0.116 0.000 0.982 67 Q CA 1.498 57.340 55.803 0.064 0.000 0.850 67 Q CB 0.005 28.756 28.738 0.021 0.000 0.901 67 Q HN 0.447 nan 8.270 nan 0.000 0.422 68 R N 0.351 120.896 120.500 0.075 0.000 2.090 68 R HA -0.017 4.324 4.340 0.002 0.000 0.228 68 R C 2.326 178.686 176.300 0.101 0.000 1.110 68 R CA 0.428 56.573 56.100 0.075 0.000 0.973 68 R CB -0.866 29.462 30.300 0.045 0.000 0.869 68 R HN 0.385 nan 8.270 nan 0.000 0.440 69 L N 0.010 121.301 121.223 0.113 0.000 1.989 69 L HA -0.253 4.089 4.340 0.002 0.000 0.211 69 L C 2.384 179.428 176.870 0.290 0.000 1.071 69 L CA 1.768 56.703 54.840 0.158 0.000 0.749 69 L CB -0.501 41.602 42.059 0.073 0.000 0.890 69 L HN 0.106 nan 8.230 nan 0.000 0.431 70 Y N 0.192 120.600 120.300 0.180 0.000 2.128 70 Y HA -0.341 4.210 4.550 0.002 0.000 0.284 70 Y C 3.031 179.027 175.900 0.159 0.000 1.154 70 Y CA 1.900 60.156 58.100 0.260 0.000 1.149 70 Y CB -0.674 37.880 38.460 0.157 0.000 0.976 70 Y HN 0.271 nan 8.280 nan 0.000 0.505 71 S N -0.044 115.705 115.700 0.083 0.000 2.372 71 S HA -0.330 4.141 4.470 0.002 0.000 0.227 71 S C 2.267 176.808 174.600 -0.099 0.000 1.044 71 S CA 1.923 60.103 58.200 -0.033 0.000 1.050 71 S CB -1.001 62.231 63.200 0.053 0.000 0.901 71 S HN 0.685 nan 8.310 nan 0.000 0.447 72 A N 1.280 124.086 122.820 -0.023 0.000 1.858 72 A HA -0.079 4.242 4.320 0.002 0.000 0.216 72 A C 2.485 180.009 177.584 -0.099 0.000 1.190 72 A CA 2.518 54.538 52.037 -0.028 0.000 0.617 72 A CB -1.512 17.508 19.000 0.035 0.000 0.827 72 A HN 0.972 nan 8.150 nan 0.000 0.443 73 S N -0.288 115.338 115.700 -0.124 0.000 2.420 73 S HA -0.302 4.169 4.470 0.002 0.000 0.237 73 S C 1.860 176.264 174.600 -0.326 0.000 1.023 73 S CA 1.727 59.741 58.200 -0.309 0.000 0.991 73 S CB -0.620 62.225 63.200 -0.592 0.000 0.792 73 S HN 0.701 nan 8.310 nan 0.000 0.488 74 Q N 0.742 120.332 119.800 -0.349 0.000 2.083 74 Q HA 0.147 4.488 4.340 0.002 0.000 0.198 74 Q C 2.301 178.201 176.000 -0.167 0.000 0.969 74 Q CA 1.277 56.906 55.803 -0.291 0.000 0.838 74 Q CB -0.406 28.139 28.738 -0.321 0.000 0.900 74 Q HN 0.572 nan 8.270 nan 0.000 0.436 75 L N 0.994 122.137 121.223 -0.132 0.000 2.261 75 L HA -0.181 4.160 4.340 0.002 0.000 0.216 75 L C 1.258 178.080 176.870 -0.081 0.000 1.114 75 L CA 0.772 55.562 54.840 -0.084 0.000 0.777 75 L CB -0.421 41.602 42.059 -0.061 0.000 0.910 75 L HN 0.276 nan 8.230 nan 0.000 0.440 108 T N 0.279 114.778 114.554 -0.092 0.000 0.541 108 T HA 0.294 4.645 4.350 0.002 0.000 0.774 108 T C 0.985 175.591 174.700 -0.158 0.000 0.992 108 T CA 0.714 62.739 62.100 -0.125 0.000 4.077 108 T CB -1.691 67.128 68.868 -0.081 0.000 2.303 108 T HN 3.149 nan 8.240 nan 0.000 0.398 109 G N 2.421 111.110 108.800 -0.185 0.000 3.055 109 G HA2 0.284 4.245 3.960 0.002 0.000 0.686 109 G HA3 0.284 4.245 3.960 0.002 0.000 0.686 109 G C -2.180 172.553 174.900 -0.279 0.000 1.087 109 G CA -0.374 44.622 45.100 -0.173 0.000 0.779 109 G HN 1.164 nan 8.290 nan 0.000 0.599 110 P HA 0.264 nan 4.420 nan 0.000 0.264 110 P C 0.351 177.601 177.300 -0.084 0.000 1.183 110 P CA 0.167 63.115 63.100 -0.253 0.000 0.763 110 P CB 0.264 31.874 31.700 -0.150 0.000 0.807 111 F N 1.623 121.670 119.950 0.161 0.000 2.595 111 F HA -0.037 4.491 4.527 0.001 0.000 0.359 111 F C 1.891 177.810 175.800 0.199 0.000 1.147 111 F CA 0.834 58.943 58.000 0.182 0.000 1.341 111 F CB -0.189 38.934 39.000 0.204 0.000 1.104 111 F HN 0.341 nan 8.300 nan 0.000 0.603 112 D N 0.921 121.508 120.400 0.312 0.000 2.346 112 D HA 0.276 4.917 4.640 0.002 0.000 0.206 112 D C 0.330 176.718 176.300 0.146 0.000 1.001 112 D CA 0.660 54.774 54.000 0.190 0.000 0.871 112 D CB 0.466 41.341 40.800 0.125 0.000 0.943 112 D HN 0.441 nan 8.370 nan 0.000 0.518 113 A N 0.309 123.224 122.820 0.158 0.000 2.605 113 A HA 0.623 4.944 4.320 0.002 0.000 0.294 113 A C -1.691 175.912 177.584 0.031 0.000 1.062 113 A CA -0.604 51.475 52.037 0.071 0.000 0.682 113 A CB 1.028 20.059 19.000 0.051 0.000 1.278 113 A HN 0.037 nan 8.150 nan 0.000 0.410 114 L N 1.002 122.207 121.223 -0.030 0.000 2.354 114 L HA 0.741 5.082 4.340 0.002 0.000 0.264 114 L C -0.911 175.915 176.870 -0.074 0.000 1.008 114 L CA -0.549 54.235 54.840 -0.094 0.000 0.819 114 L CB 2.228 44.221 42.059 -0.110 0.000 1.339 114 L HN 0.636 nan 8.230 nan 0.000 0.420 115 I N 1.489 122.007 120.570 -0.087 0.000 2.499 115 I HA 0.617 4.788 4.170 0.002 0.000 0.288 115 I C -0.470 175.588 176.117 -0.098 0.000 1.048 115 I CA -0.604 60.651 61.300 -0.074 0.000 1.062 115 I CB 2.128 40.121 38.000 -0.011 0.000 1.238 115 I HN 0.608 nan 8.210 nan 0.000 0.426 116 A N 7.808 130.533 122.820 -0.158 0.000 2.287 116 A HA 0.825 5.146 4.320 0.002 0.000 0.317 116 A C -0.673 176.756 177.584 -0.259 0.000 1.220 116 A CA -0.381 51.556 52.037 -0.165 0.000 0.835 116 A CB 0.496 19.401 19.000 -0.158 0.000 1.180 116 A HN 0.681 nan 8.150 nan 0.000 0.500 117 I N 2.542 123.036 120.570 -0.128 0.000 2.406 117 I HA 0.637 4.808 4.170 0.002 0.000 0.290 117 I C 0.591 176.686 176.117 -0.037 0.000 0.999 117 I CA -0.230 61.006 61.300 -0.106 0.000 1.124 117 I CB 2.215 40.275 38.000 0.100 0.000 1.289 117 I HN 0.748 nan 8.210 nan 0.000 0.441 118 G N 4.513 113.251 108.800 -0.103 0.000 2.692 118 G HA2 0.657 4.618 3.960 0.002 0.000 0.291 118 G HA3 0.657 4.618 3.960 0.002 0.000 0.291 118 G C -1.803 173.093 174.900 -0.006 0.000 1.423 118 G CA -0.414 44.669 45.100 -0.027 0.000 0.843 118 G HN 0.259 nan 8.290 nan 0.000 0.486 119 V N 2.047 122.001 119.914 0.066 0.000 2.445 119 V HA 0.365 4.486 4.120 0.002 0.000 0.283 119 V C -0.790 175.377 176.094 0.121 0.000 1.014 119 V CA -0.761 61.596 62.300 0.095 0.000 0.852 119 V CB 1.211 33.110 31.823 0.126 0.000 1.021 119 V HN 0.564 nan 8.190 nan 0.000 0.435 120 L N 5.912 127.216 121.223 0.136 0.000 2.307 120 L HA 0.637 4.978 4.340 0.002 0.000 0.282 120 L C -0.186 176.882 176.870 0.330 0.000 1.051 120 L CA -0.123 54.860 54.840 0.238 0.000 0.804 120 L CB 1.522 43.722 42.059 0.235 0.000 1.197 120 L HN 0.477 nan 8.230 nan 0.000 0.431 121 I N 3.321 124.024 120.570 0.223 0.000 2.533 121 I HA 0.262 4.433 4.170 0.002 0.000 0.290 121 I C 0.281 176.225 176.117 -0.289 0.000 1.056 121 I CA -1.101 60.166 61.300 -0.054 0.000 1.057 121 I CB 2.225 40.233 38.000 0.014 0.000 1.240 121 I HN 0.399 nan 8.210 nan 0.000 0.423 122 K N 3.628 123.504 120.400 -0.873 0.000 2.511 122 K HA 0.099 4.420 4.320 0.002 0.000 0.280 122 K C 0.257 176.727 176.600 -0.216 0.000 1.008 122 K CA 0.340 56.167 56.287 -0.766 0.000 1.050 122 K CB 0.769 32.852 32.500 -0.694 0.000 0.889 122 K HN 0.904 nan 8.250 nan 0.000 0.484 123 G N 2.884 111.661 108.800 -0.039 0.000 2.945 123 G HA2 0.128 4.089 3.960 0.002 0.000 0.156 123 G HA3 0.128 4.089 3.960 0.002 0.000 0.156 123 G C 0.297 175.209 174.900 0.021 0.000 1.375 123 G CA -0.190 44.927 45.100 0.029 0.000 1.039 123 G HN 0.659 nan 8.290 nan 0.000 0.586 124 E N -0.769 119.456 120.200 0.042 0.000 2.364 124 E HA 0.108 4.459 4.350 0.002 0.000 0.196 124 E C 1.278 177.910 176.600 0.053 0.000 0.990 124 E CA 0.675 57.096 56.400 0.034 0.000 0.886 124 E CB 0.383 30.101 29.700 0.029 0.000 0.866 124 E HN 0.454 nan 8.360 nan 0.000 0.493 125 T N -2.072 112.532 114.554 0.083 0.000 2.889 125 T HA 0.257 4.608 4.350 0.002 0.000 0.278 125 T C 0.865 175.661 174.700 0.160 0.000 0.995 125 T CA -0.800 61.367 62.100 0.111 0.000 0.966 125 T CB 1.089 70.024 68.868 0.111 0.000 1.237 125 T HN -0.234 nan 8.240 nan 0.000 0.591 126 M N 0.324 120.037 119.600 0.188 0.000 2.628 126 M HA 0.119 4.600 4.480 0.002 0.000 0.232 126 M C 1.568 178.023 176.300 0.258 0.000 1.128 126 M CA 0.525 55.941 55.300 0.194 0.000 1.040 126 M CB -2.052 30.691 32.600 0.239 0.000 1.608 126 M HN 0.893 nan 8.290 nan 0.000 0.507 127 H N 0.782 119.954 119.070 0.169 0.000 2.319 127 H HA -0.246 4.311 4.556 0.002 0.000 0.297 127 H C 1.746 177.140 175.328 0.110 0.000 1.097 127 H CA 2.519 58.646 56.048 0.132 0.000 1.285 127 H CB -0.260 29.540 29.762 0.063 0.000 1.368 127 H HN 0.307 nan 8.280 nan 0.000 0.495 128 F N 2.132 122.096 119.950 0.024 0.000 2.043 128 F HA -0.276 4.251 4.527 0.001 0.000 0.297 128 F C 2.407 178.142 175.800 -0.107 0.000 1.118 128 F CA 2.258 60.222 58.000 -0.061 0.000 1.202 128 F CB -0.429 38.563 39.000 -0.013 0.000 0.965 128 F HN 0.426 nan 8.300 nan 0.000 0.482 129 E N -0.792 119.242 120.200 -0.277 0.000 2.110 129 E HA -0.263 4.088 4.350 0.002 0.000 0.193 129 E C 2.180 178.503 176.600 -0.462 0.000 0.988 129 E CA 1.610 57.718 56.400 -0.487 0.000 0.804 129 E CB -1.375 28.114 29.700 -0.352 0.000 0.745 129 E HN 0.534 nan 8.360 nan 0.000 0.458 130 Y N 0.945 121.159 120.300 -0.143 0.000 2.373 130 Y HA 0.034 4.585 4.550 0.001 0.000 0.293 130 Y C 2.330 178.174 175.900 -0.092 0.000 1.129 130 Y CA 0.444 58.484 58.100 -0.100 0.000 1.226 130 Y CB -0.174 38.240 38.460 -0.078 0.000 1.000 130 Y HN -0.020 nan 8.280 nan 0.000 0.549 131 I N -1.215 119.299 120.570 -0.092 0.000 2.400 131 I HA -0.189 3.982 4.170 0.002 0.000 0.248 131 I C 2.496 178.572 176.117 -0.068 0.000 1.109 131 I CA 0.872 62.149 61.300 -0.038 0.000 1.425 131 I CB -0.461 37.396 38.000 -0.240 0.000 1.094 131 I HN 0.127 nan 8.210 nan 0.000 0.425 132 A N 0.561 123.222 122.820 -0.266 0.000 1.883 132 A HA -0.319 4.002 4.320 0.002 0.000 0.217 132 A C 1.968 179.487 177.584 -0.109 0.000 1.186 132 A CA 2.485 54.364 52.037 -0.263 0.000 0.624 132 A CB -0.790 17.867 19.000 -0.571 0.000 0.822 132 A HN 0.436 nan 8.150 nan 0.000 0.444 133 D N -0.854 119.489 120.400 -0.095 0.000 2.144 133 D HA -0.079 4.562 4.640 0.002 0.000 0.199 133 D C 2.113 178.498 176.300 0.142 0.000 0.984 133 D CA 1.616 55.636 54.000 0.033 0.000 0.834 133 D CB 0.030 40.840 40.800 0.016 0.000 0.955 133 D HN 0.356 nan 8.370 nan 0.000 0.465 134 S N -1.081 114.677 115.700 0.098 0.000 2.377 134 S HA -0.059 4.412 4.470 0.002 0.000 0.223 134 S C 2.140 176.704 174.600 -0.061 0.000 1.030 134 S CA 0.501 58.737 58.200 0.061 0.000 0.970 134 S CB -0.058 63.241 63.200 0.166 0.000 0.830 134 S HN 0.139 nan 8.310 nan 0.000 0.473 135 V N 1.773 121.650 119.914 -0.061 0.000 2.427 135 V HA -0.140 3.981 4.120 0.002 0.000 0.248 135 V C 2.397 178.477 176.094 -0.024 0.000 1.051 135 V CA 1.708 63.947 62.300 -0.102 0.000 1.048 135 V CB -0.847 30.944 31.823 -0.054 0.000 0.666 135 V HN 0.404 nan 8.190 nan 0.000 0.456 136 S N -0.776 114.931 115.700 0.012 0.000 2.343 136 S HA -0.243 4.228 4.470 0.002 0.000 0.219 136 S C 1.892 176.368 174.600 -0.208 0.000 1.033 136 S CA 1.929 60.079 58.200 -0.083 0.000 1.014 136 S CB -0.422 62.658 63.200 -0.200 0.000 0.915 136 S HN 0.716 nan 8.310 nan 0.000 0.435 137 H N 0.695 119.688 119.070 -0.127 0.000 2.387 137 H HA 0.043 4.600 4.556 0.002 0.000 0.299 137 H C 2.373 177.625 175.328 -0.127 0.000 1.090 137 H CA 1.231 57.204 56.048 -0.125 0.000 1.332 137 H CB -0.733 28.970 29.762 -0.099 0.000 1.386 137 H HN 0.420 nan 8.280 nan 0.000 0.516 138 G N 0.426 109.204 108.800 -0.038 0.000 2.446 138 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 138 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 138 G C 1.620 176.458 174.900 -0.102 0.000 1.168 138 G CA 0.985 46.017 45.100 -0.113 0.000 0.771 138 G HN 0.294 nan 8.290 nan 0.000 0.551 139 L N -0.552 120.618 121.223 -0.088 0.000 2.056 139 L HA -0.040 4.301 4.340 0.002 0.000 0.207 139 L C 2.818 179.633 176.870 -0.091 0.000 1.078 139 L CA 1.346 56.145 54.840 -0.068 0.000 0.749 139 L CB -0.381 41.685 42.059 0.012 0.000 0.901 139 L HN 0.272 nan 8.230 nan 0.000 0.433 140 M N 0.194 119.714 119.600 -0.134 0.000 2.149 140 M HA -0.226 4.255 4.480 0.002 0.000 0.261 140 M C 2.310 178.547 176.300 -0.105 0.000 1.064 140 M CA 1.746 56.954 55.300 -0.152 0.000 1.102 140 M CB -0.492 31.976 32.600 -0.220 0.000 1.369 140 M HN 0.058 nan 8.290 nan 0.000 0.408 141 R N -0.744 119.707 120.500 -0.082 0.000 2.057 141 R HA -0.085 4.256 4.340 0.002 0.000 0.229 141 R C 1.838 178.097 176.300 -0.069 0.000 1.136 141 R CA 1.917 57.979 56.100 -0.064 0.000 0.952 141 R CB -0.613 29.658 30.300 -0.049 0.000 0.848 141 R HN 0.323 nan 8.270 nan 0.000 0.430 142 V N 1.728 121.597 119.914 -0.075 0.000 2.380 142 V HA -0.313 3.808 4.120 0.002 0.000 0.251 142 V C 2.570 178.607 176.094 -0.096 0.000 1.063 142 V CA 2.311 64.566 62.300 -0.075 0.000 1.055 142 V CB -0.738 31.041 31.823 -0.074 0.000 0.657 142 V HN 0.517 nan 8.190 nan 0.000 0.455 143 Q N -0.259 119.482 119.800 -0.098 0.000 1.975 143 Q HA -0.206 4.135 4.340 0.002 0.000 0.205 143 Q C 2.262 178.200 176.000 -0.103 0.000 0.990 143 Q CA 2.107 57.847 55.803 -0.106 0.000 0.845 143 Q CB -0.184 28.498 28.738 -0.094 0.000 0.913 143 Q HN 0.616 nan 8.270 nan 0.000 0.420 144 L N 0.459 121.627 121.223 -0.091 0.000 2.141 144 L HA -0.184 4.157 4.340 0.002 0.000 0.209 144 L C 2.035 178.862 176.870 -0.071 0.000 1.094 144 L CA 0.939 55.728 54.840 -0.084 0.000 0.763 144 L CB -0.450 41.563 42.059 -0.078 0.000 0.908 144 L HN 0.270 nan 8.230 nan 0.000 0.437 145 D N -0.545 119.818 120.400 -0.063 0.000 2.084 145 D HA -0.185 4.456 4.640 0.002 0.000 0.194 145 D C 2.209 178.485 176.300 -0.041 0.000 0.990 145 D CA 1.683 55.657 54.000 -0.043 0.000 0.826 145 D CB -0.136 40.643 40.800 -0.034 0.000 0.971 145 D HN 0.030 nan 8.370 nan 0.000 0.453 146 T N -1.617 112.892 114.554 -0.075 0.000 3.023 146 T HA 0.126 4.477 4.350 0.002 0.000 0.266 146 T C 1.319 175.940 174.700 -0.131 0.000 1.093 146 T CA 1.430 63.458 62.100 -0.119 0.000 1.129 146 T CB -0.328 68.369 68.868 -0.285 0.000 0.899 146 T HN 0.345 nan 8.240 nan 0.000 0.491 147 G N 0.441 109.176 108.800 -0.109 0.000 2.155 147 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 147 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 147 G C 0.106 174.957 174.900 -0.081 0.000 0.983 147 G CA 0.350 45.404 45.100 -0.077 0.000 0.676 147 G HN 0.638 nan 8.290 nan 0.000 0.528 148 V N 0.758 120.573 119.914 -0.166 0.000 2.495 148 V HA 0.498 4.619 4.120 0.002 0.000 0.298 148 V C -1.940 174.092 176.094 -0.103 0.000 1.031 148 V CA -1.995 60.210 62.300 -0.159 0.000 0.871 148 V CB 2.118 33.707 31.823 -0.390 0.000 0.988 148 V HN 0.045 nan 8.190 nan 0.000 0.432 149 P HA 0.119 nan 4.420 nan 0.000 0.264 149 P C -0.803 176.474 177.300 -0.038 0.000 1.193 149 P CA 0.197 63.293 63.100 -0.006 0.000 0.763 149 P CB 0.525 32.256 31.700 0.051 0.000 0.810 150 V N 5.877 125.764 119.914 -0.046 0.000 2.349 150 V HA 0.194 4.315 4.120 0.002 0.000 0.284 150 V C 0.233 176.305 176.094 -0.036 0.000 1.014 150 V CA -0.767 61.500 62.300 -0.055 0.000 0.826 150 V CB 1.076 32.858 31.823 -0.068 0.000 1.009 150 V HN 0.405 nan 8.190 nan 0.000 0.431 151 I N 4.509 125.053 120.570 -0.042 0.000 2.598 151 I HA 0.069 4.241 4.170 0.002 0.000 0.284 151 I C 0.238 176.274 176.117 -0.135 0.000 1.140 151 I CA 0.084 61.351 61.300 -0.056 0.000 1.420 151 I CB -0.004 37.974 38.000 -0.036 0.000 1.387 151 I HN 0.544 nan 8.210 nan 0.000 0.553 152 F N 6.177 125.943 119.950 -0.307 0.000 2.566 152 F HA 0.395 4.923 4.527 0.003 0.000 0.349 152 F C 1.138 176.488 175.800 -0.750 0.000 1.245 152 F CA -0.734 57.034 58.000 -0.387 0.000 1.169 152 F CB 0.018 38.865 39.000 -0.254 0.000 1.470 152 F HN 0.504 nan 8.300 nan 0.000 0.634 153 G N 4.823 112.878 108.800 -1.242 0.000 3.782 153 G HA2 0.388 4.349 3.960 0.002 0.000 0.288 153 G HA3 0.388 4.349 3.960 0.002 0.000 0.288 153 G C -0.766 173.288 174.900 -1.409 0.000 1.300 153 G CA -0.169 43.614 45.100 -2.195 0.000 1.261 153 G HN 0.336 nan 8.290 nan 0.000 0.591 154 V N 1.551 120.646 119.914 -1.365 0.000 2.398 154 V HA 0.390 4.511 4.120 0.002 0.000 0.286 154 V C 0.079 175.862 176.094 -0.518 0.000 1.026 154 V CA -0.730 61.042 62.300 -0.879 0.000 0.868 154 V CB 1.711 32.946 31.823 -0.980 0.000 0.982 154 V HN 0.210 nan 8.190 nan 0.000 0.443 155 L N 4.846 125.977 121.223 -0.154 0.000 2.289 155 L HA 0.540 4.881 4.340 0.002 0.000 0.285 155 L C 0.401 177.320 176.870 0.081 0.000 1.049 155 L CA -0.253 54.597 54.840 0.018 0.000 0.804 155 L CB 1.804 43.910 42.059 0.079 0.000 1.195 155 L HN 0.782 nan 8.230 nan 0.000 0.428 156 T N 0.271 114.918 114.554 0.155 0.000 3.253 156 T HA 0.513 4.864 4.350 0.002 0.000 0.391 156 T C -0.232 174.663 174.700 0.326 0.000 1.527 156 T CA -0.543 61.744 62.100 0.312 0.000 1.268 156 T CB 0.610 69.616 68.868 0.230 0.000 1.126 156 T HN 0.159 nan 8.240 nan 0.000 0.620 157 V N 3.314 123.359 119.914 0.218 0.000 3.096 157 V HA 0.471 4.592 4.120 0.002 0.000 0.319 157 V C 0.978 176.981 176.094 -0.151 0.000 1.082 157 V CA -0.844 61.485 62.300 0.048 0.000 1.022 157 V CB 1.826 33.666 31.823 0.028 0.000 1.103 157 V HN 0.814 nan 8.190 nan 0.000 0.455 158 L N 1.121 122.264 121.223 -0.133 0.000 2.575 158 L HA 0.265 4.606 4.340 0.002 0.000 0.228 158 L C 0.640 177.425 176.870 -0.140 0.000 1.075 158 L CA 0.422 55.138 54.840 -0.206 0.000 0.867 158 L CB 0.481 42.464 42.059 -0.127 0.000 1.097 158 L HN 0.847 nan 8.230 nan 0.000 0.485 159 T N -5.849 108.657 114.554 -0.080 0.000 2.900 159 T HA 0.286 4.637 4.350 0.002 0.000 0.303 159 T C -0.009 174.675 174.700 -0.026 0.000 1.142 159 T CA -0.656 61.415 62.100 -0.049 0.000 1.007 159 T CB 2.208 71.056 68.868 -0.033 0.000 1.156 159 T HN -0.130 nan 8.240 nan 0.000 0.490 160 D N 0.888 121.280 120.400 -0.013 0.000 2.133 160 D HA -0.158 4.483 4.640 0.002 0.000 0.192 160 D C 1.537 177.835 176.300 -0.003 0.000 1.001 160 D CA 1.806 55.806 54.000 0.001 0.000 0.844 160 D CB 0.021 40.825 40.800 0.006 0.000 0.944 160 D HN 0.656 nan 8.370 nan 0.000 0.447 161 D N 0.217 120.613 120.400 -0.007 0.000 2.149 161 D HA -0.169 4.472 4.640 0.002 0.000 0.198 161 D C 2.074 178.367 176.300 -0.011 0.000 0.990 161 D CA 0.886 54.882 54.000 -0.007 0.000 0.839 161 D CB -0.160 40.637 40.800 -0.006 0.000 0.948 161 D HN 0.449 nan 8.370 nan 0.000 0.460 162 Q N 0.566 120.359 119.800 -0.012 0.000 2.084 162 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 162 Q C 2.328 178.312 176.000 -0.026 0.000 0.978 162 Q CA 1.284 57.079 55.803 -0.014 0.000 0.844 162 Q CB -0.139 28.593 28.738 -0.010 0.000 0.898 162 Q HN 0.211 nan 8.270 nan 0.000 0.426 163 A N 1.931 124.742 122.820 -0.015 0.000 1.865 163 A HA -0.241 4.080 4.320 0.002 0.000 0.217 163 A C 2.000 179.563 177.584 -0.034 0.000 1.191 163 A CA 1.700 53.729 52.037 -0.014 0.000 0.623 163 A CB -0.416 18.593 19.000 0.015 0.000 0.826 163 A HN 0.201 nan 8.150 nan 0.000 0.444 164 K N -0.323 120.063 120.400 -0.023 0.000 2.044 164 K HA -0.159 4.162 4.320 0.002 0.000 0.210 164 K C 2.332 178.906 176.600 -0.044 0.000 1.049 164 K CA 1.336 57.605 56.287 -0.029 0.000 0.927 164 K CB -0.427 32.063 32.500 -0.017 0.000 0.713 164 K HN 0.459 nan 8.250 nan 0.000 0.443 165 A N 1.517 124.315 122.820 -0.036 0.000 1.883 165 A HA -0.200 4.121 4.320 0.002 0.000 0.217 165 A C 2.077 179.623 177.584 -0.064 0.000 1.186 165 A CA 1.687 53.706 52.037 -0.029 0.000 0.624 165 A CB -0.410 18.584 19.000 -0.009 0.000 0.822 165 A HN 0.149 nan 8.150 nan 0.000 0.444 166 R N -0.457 119.959 120.500 -0.139 0.000 2.237 166 R HA 0.128 4.469 4.340 0.002 0.000 0.219 166 R C 1.748 177.872 176.300 -0.292 0.000 1.080 166 R CA 1.016 56.909 56.100 -0.346 0.000 0.995 166 R CB -0.458 29.560 30.300 -0.470 0.000 0.875 166 R HN 0.486 nan 8.270 nan 0.000 0.462 167 A N -0.925 121.792 122.820 -0.173 0.000 2.308 167 A HA 0.399 4.720 4.320 0.002 0.000 0.217 167 A C 1.424 178.919 177.584 -0.148 0.000 1.216 167 A CA 0.443 52.383 52.037 -0.163 0.000 0.864 167 A CB -0.163 18.780 19.000 -0.095 0.000 0.902 167 A HN 0.316 nan 8.150 nan 0.000 0.499 168 G N -1.262 107.463 108.800 -0.126 0.000 2.184 168 G HA2 -0.335 3.626 3.960 0.002 0.000 0.264 168 G HA3 -0.335 3.626 3.960 0.002 0.000 0.264 168 G C 1.140 176.005 174.900 -0.059 0.000 0.975 168 G CA 0.732 45.775 45.100 -0.096 0.000 0.642 168 G HN 0.623 nan 8.290 nan 0.000 0.536 169 V N 0.959 120.840 119.914 -0.055 0.000 2.233 169 V HA -0.060 4.061 4.120 0.002 0.000 0.247 169 V C 2.138 178.218 176.094 -0.024 0.000 1.050 169 V CA 1.906 64.184 62.300 -0.037 0.000 1.010 169 V CB -0.441 31.363 31.823 -0.031 0.000 0.637 169 V HN 0.561 nan 8.190 nan 0.000 0.444 170 I N 0.423 120.982 120.570 -0.019 0.000 3.003 170 I HA -0.070 4.101 4.170 0.002 0.000 0.294 170 I C 0.829 176.942 176.117 -0.006 0.000 1.237 170 I CA 0.316 61.610 61.300 -0.009 0.000 1.417 170 I CB 0.124 38.122 38.000 -0.004 0.000 1.340 170 I HN 0.401 nan 8.210 nan 0.000 0.594 171 E N 4.037 124.235 120.200 -0.003 0.000 2.465 171 E HA 0.060 4.412 4.350 0.002 0.000 0.260 171 E C 0.920 177.523 176.600 0.005 0.000 0.980 171 E CA 0.670 57.070 56.400 -0.001 0.000 0.927 171 E CB 0.196 29.896 29.700 -0.000 0.000 0.934 171 E HN 0.905 nan 8.360 nan 0.000 0.459 172 G N 2.973 111.777 108.800 0.007 0.000 2.283 172 G HA2 -0.327 3.634 3.960 0.002 0.000 0.280 172 G HA3 -0.327 3.634 3.960 0.002 0.000 0.280 172 G C 0.082 174.999 174.900 0.028 0.000 1.029 172 G CA 0.648 45.757 45.100 0.015 0.000 0.840 172 G HN 0.558 nan 8.290 nan 0.000 0.505 173 S N -1.135 114.580 115.700 0.024 0.000 2.525 173 S HA 0.568 5.039 4.470 0.002 0.000 0.290 173 S C -0.209 174.424 174.600 0.055 0.000 1.152 173 S CA -0.626 57.599 58.200 0.043 0.000 1.072 173 S CB 1.891 65.101 63.200 0.017 0.000 1.027 173 S HN 0.833 nan 8.310 nan 0.000 0.500 174 H N 2.454 121.535 119.070 0.019 0.000 2.800 174 H HA 0.321 4.878 4.556 0.002 0.000 0.291 174 H C 0.011 175.369 175.328 0.051 0.000 1.076 174 H CA -0.132 55.925 56.048 0.016 0.000 1.452 174 H CB 0.197 29.965 29.762 0.010 0.000 1.461 174 H HN 0.650 nan 8.280 nan 0.000 0.488 175 N N 3.759 122.109 118.700 -0.583 0.000 2.431 175 N HA -0.056 4.685 4.740 0.002 0.000 0.265 175 N C 0.233 175.257 175.510 -0.810 0.000 1.184 175 N CA 0.145 52.879 53.050 -0.527 0.000 0.943 175 N CB 0.249 38.534 38.487 -0.338 0.000 1.080 175 N HN 0.695 nan 8.380 nan 0.000 0.477 176 H N 2.230 120.783 119.070 -0.863 0.000 2.491 176 H HA 0.041 4.598 4.556 0.002 0.000 0.290 176 H C 1.801 176.264 175.328 -1.441 0.000 1.050 176 H CA 1.200 56.687 56.048 -0.935 0.000 1.309 176 H CB -0.186 29.153 29.762 -0.705 0.000 1.392 176 H HN 0.746 nan 8.280 nan 0.000 0.554 177 G N 0.631 108.753 108.800 -1.130 0.000 2.469 177 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 177 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 177 G C 1.555 176.198 174.900 -0.429 0.000 1.150 177 G CA 0.989 45.595 45.100 -0.824 0.000 0.763 177 G HN 0.446 nan 8.290 nan 0.000 0.561 178 E N 0.456 120.445 120.200 -0.352 0.000 2.085 178 E HA -0.136 4.215 4.350 0.002 0.000 0.194 178 E C 2.178 178.715 176.600 -0.106 0.000 0.994 178 E CA 1.203 57.505 56.400 -0.163 0.000 0.801 178 E CB -0.058 29.574 29.700 -0.114 0.000 0.743 178 E HN 0.344 nan 8.360 nan 0.000 0.453 179 D N -0.171 120.120 120.400 -0.183 0.000 2.117 179 D HA -0.168 4.473 4.640 0.002 0.000 0.197 179 D C 1.725 178.097 176.300 0.121 0.000 0.987 179 D CA 0.867 54.842 54.000 -0.043 0.000 0.829 179 D CB -0.261 40.500 40.800 -0.065 0.000 0.961 179 D HN 0.322 nan 8.370 nan 0.000 0.460 180 W N 1.374 122.694 121.300 0.032 0.000 2.358 180 W HA 0.039 4.699 4.660 0.001 0.000 0.303 180 W C 2.593 179.120 176.519 0.013 0.000 1.208 180 W CA 0.809 58.169 57.345 0.024 0.000 1.274 180 W CB -1.584 27.886 29.460 0.017 0.000 1.138 180 W HN 0.011 nan 8.180 nan 0.000 0.515 181 G N 0.616 109.538 108.800 0.204 0.000 2.421 181 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 181 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 181 G C 1.558 176.513 174.900 0.091 0.000 1.171 181 G CA 0.959 46.131 45.100 0.120 0.000 0.775 181 G HN 0.074 nan 8.290 nan 0.000 0.543 182 L N 1.373 122.643 121.223 0.078 0.000 2.013 182 L HA -0.013 4.328 4.340 0.002 0.000 0.212 182 L C 3.247 180.150 176.870 0.055 0.000 1.073 182 L CA 1.956 56.834 54.840 0.064 0.000 0.753 182 L CB -0.863 41.231 42.059 0.058 0.000 0.890 182 L HN 0.294 nan 8.230 nan 0.000 0.432 183 A N -1.273 121.599 122.820 0.087 0.000 1.930 183 A HA -0.082 4.239 4.320 0.002 0.000 0.217 183 A C 2.462 180.067 177.584 0.035 0.000 1.175 183 A CA 1.573 53.649 52.037 0.065 0.000 0.627 183 A CB -0.908 18.168 19.000 0.125 0.000 0.815 183 A HN 0.437 nan 8.150 nan 0.000 0.443 184 A N -0.341 122.518 122.820 0.064 0.000 1.892 184 A HA -0.077 4.245 4.320 0.002 0.000 0.218 184 A C 2.249 179.841 177.584 0.014 0.000 1.188 184 A CA 2.030 54.093 52.037 0.044 0.000 0.631 184 A CB -1.045 17.992 19.000 0.062 0.000 0.822 184 A HN 0.406 nan 8.150 nan 0.000 0.447 185 V N -0.086 119.833 119.914 0.009 0.000 2.261 185 V HA -0.291 3.830 4.120 0.002 0.000 0.246 185 V C 2.547 178.577 176.094 -0.107 0.000 1.047 185 V CA 2.384 64.677 62.300 -0.012 0.000 1.015 185 V CB -0.825 31.012 31.823 0.023 0.000 0.642 185 V HN 0.787 nan 8.190 nan 0.000 0.446 186 E N -0.311 119.762 120.200 -0.211 0.000 2.049 186 E HA -0.275 4.076 4.350 0.002 0.000 0.198 186 E C 2.307 178.722 176.600 -0.309 0.000 1.007 186 E CA 1.824 57.925 56.400 -0.498 0.000 0.809 186 E CB -0.113 29.300 29.700 -0.479 0.000 0.749 186 E HN 0.354 nan 8.360 nan 0.000 0.450 187 M N 0.082 119.593 119.600 -0.149 0.000 2.159 187 M HA -0.073 4.408 4.480 0.002 0.000 0.263 187 M C 2.429 178.694 176.300 -0.058 0.000 1.063 187 M CA 1.551 56.811 55.300 -0.067 0.000 1.110 187 M CB -1.501 31.111 32.600 0.020 0.000 1.374 187 M HN 0.290 nan 8.290 nan 0.000 0.411 188 G N -0.086 108.689 108.800 -0.041 0.000 2.421 188 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 188 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 188 G C 1.699 176.572 174.900 -0.045 0.000 1.171 188 G CA 1.005 46.102 45.100 -0.005 0.000 0.775 188 G HN 0.345 nan 8.290 nan 0.000 0.543 189 V N 0.715 120.575 119.914 -0.090 0.000 2.295 189 V HA -0.201 3.920 4.120 0.002 0.000 0.246 189 V C 2.958 178.930 176.094 -0.203 0.000 1.049 189 V CA 2.209 64.448 62.300 -0.102 0.000 1.024 189 V CB -0.516 31.264 31.823 -0.072 0.000 0.648 189 V HN 0.316 nan 8.190 nan 0.000 0.447 190 R N -0.490 119.804 120.500 -0.342 0.000 2.091 190 R HA -0.175 4.166 4.340 0.002 0.000 0.238 190 R C 2.561 178.425 176.300 -0.727 0.000 1.136 190 R CA 1.716 57.384 56.100 -0.721 0.000 0.959 190 R CB -0.450 29.287 30.300 -0.937 0.000 0.856 190 R HN 0.410 nan 8.270 nan 0.000 0.437 191 R N 1.135 121.502 120.500 -0.221 0.000 2.096 191 R HA -0.186 4.155 4.340 0.002 0.000 0.240 191 R C 2.197 178.553 176.300 0.094 0.000 1.139 191 R CA 1.783 57.982 56.100 0.165 0.000 0.952 191 R CB -0.100 30.300 30.300 0.168 0.000 0.854 191 R HN 0.176 nan 8.270 nan 0.000 0.436 192 R N 0.225 120.724 120.500 -0.001 0.000 2.094 192 R HA -0.156 4.185 4.340 0.002 0.000 0.239 192 R C 2.050 178.348 176.300 -0.004 0.000 1.137 192 R CA 2.021 58.127 56.100 0.011 0.000 0.943 192 R CB -0.384 29.910 30.300 -0.009 0.000 0.850 192 R HN 0.371 nan 8.270 nan 0.000 0.433 193 D N -0.511 119.826 120.400 -0.105 0.000 2.123 193 D HA -0.207 4.435 4.640 0.002 0.000 0.196 193 D C 1.805 178.107 176.300 0.003 0.000 0.992 193 D CA 0.942 54.877 54.000 -0.107 0.000 0.833 193 D CB -0.223 40.435 40.800 -0.236 0.000 0.954 193 D HN 0.311 nan 8.370 nan 0.000 0.455 194 W N 1.398 122.706 121.300 0.012 0.000 2.358 194 W HA -0.001 4.660 4.660 0.002 0.000 0.303 194 W C 2.582 179.107 176.519 0.010 0.000 1.208 194 W CA 0.756 58.106 57.345 0.008 0.000 1.274 194 W CB -1.129 28.333 29.460 0.003 0.000 1.138 194 W HN -0.037 nan 8.180 nan 0.000 0.515 195 A N 0.260 123.227 122.820 0.244 0.000 2.019 195 A HA 0.040 4.361 4.320 0.002 0.000 0.219 195 A C 2.069 179.715 177.584 0.103 0.000 1.164 195 A CA 2.062 54.188 52.037 0.148 0.000 0.644 195 A CB -0.797 18.275 19.000 0.120 0.000 0.805 195 A HN 0.113 nan 8.150 nan 0.000 0.449 196 A N -1.788 121.087 122.820 0.092 0.000 2.278 196 A HA 0.433 4.754 4.320 0.002 0.000 0.212 196 A C 1.726 179.351 177.584 0.068 0.000 1.213 196 A CA 1.048 53.122 52.037 0.062 0.000 0.840 196 A CB -0.952 18.071 19.000 0.038 0.000 0.866 196 A HN 1.815 nan 8.150 nan 0.000 0.489 197 G N -0.168 108.692 108.800 0.100 0.000 2.155 197 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 197 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 197 G C 0.161 175.119 174.900 0.097 0.000 0.983 197 G CA 0.644 45.801 45.100 0.096 0.000 0.676 197 G HN 0.605 nan 8.290 nan 0.000 0.528 198 K N 0.989 121.448 120.400 0.098 0.000 2.218 198 K HA 0.549 4.870 4.320 0.002 0.000 0.276 198 K C 0.784 177.454 176.600 0.117 0.000 1.022 198 K CA 0.471 56.802 56.287 0.072 0.000 0.946 198 K CB 1.037 33.551 32.500 0.023 0.000 1.000 198 K HN 0.414 nan 8.250 nan 0.000 0.468 199 T N 0.000 114.611 114.554 0.094 0.000 3.816 199 T HA 0.000 4.351 4.350 0.002 0.000 0.228 199 T CA 0.000 62.174 62.100 0.123 0.000 1.349 199 T CB 0.000 68.936 68.868 0.114 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658