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 3brc_1_A DATA FIRST_RESID 2 DATA SEQUENCE LEDLIGKAYL ESAEDRRRGD RSEEVEAIRK YIRSARRTVV PNWNAEKVDA DATA SEQUENCE INDVLRSFNL REAEHLQFNT NWADLTRXPA VTKALXALDI SGADLVIARG DATA SEQUENCE RLGVPGSGSL LVIXDSRGRL LSAAXSPPHV IHSXEVREAV RSEXTHALER DATA SEQUENCE IGFK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.816 176.870 -0.090 0.000 1.165 2 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 2 L CB 0.000 41.990 42.059 -0.116 0.000 0.961 3 E N 1.109 121.264 120.200 -0.074 0.000 2.077 3 E HA -0.228 4.124 4.350 0.002 0.000 0.193 3 E C 1.453 177.992 176.600 -0.102 0.000 0.989 3 E CA 1.773 58.113 56.400 -0.099 0.000 0.800 3 E CB -0.018 29.642 29.700 -0.067 0.000 0.746 3 E HN 0.385 nan 8.360 nan 0.000 0.452 4 D N 0.395 120.757 120.400 -0.064 0.000 2.106 4 D HA -0.181 4.461 4.640 0.002 0.000 0.191 4 D C 1.858 178.119 176.300 -0.066 0.000 0.997 4 D CA 1.157 55.126 54.000 -0.052 0.000 0.834 4 D CB -0.089 40.694 40.800 -0.029 0.000 0.956 4 D HN 0.180 nan 8.370 nan 0.000 0.448 5 L N 0.185 121.368 121.223 -0.067 0.000 2.156 5 L HA -0.078 4.263 4.340 0.002 0.000 0.208 5 L C 2.779 179.586 176.870 -0.105 0.000 1.095 5 L CA 0.364 55.165 54.840 -0.065 0.000 0.770 5 L CB -0.245 41.785 42.059 -0.049 0.000 0.914 5 L HN 0.069 nan 8.230 nan 0.000 0.439 6 I N 0.010 120.469 120.570 -0.185 0.000 2.179 6 I HA -0.209 3.962 4.170 0.002 0.000 0.242 6 I C 2.678 178.537 176.117 -0.430 0.000 1.088 6 I CA 1.502 62.577 61.300 -0.375 0.000 1.357 6 I CB -0.873 36.825 38.000 -0.503 0.000 1.051 6 I HN 0.259 nan 8.210 nan 0.000 0.409 7 G N 0.887 109.518 108.800 -0.281 0.000 2.476 7 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 7 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 7 G C 1.743 176.614 174.900 -0.048 0.000 1.164 7 G CA 0.804 45.811 45.100 -0.155 0.000 0.768 7 G HN 0.320 nan 8.290 nan 0.000 0.560 8 K N 0.483 120.857 120.400 -0.043 0.000 2.025 8 K HA 0.067 4.388 4.320 0.002 0.000 0.207 8 K C 2.995 179.616 176.600 0.035 0.000 1.049 8 K CA 0.971 57.258 56.287 -0.001 0.000 0.933 8 K CB -0.246 32.248 32.500 -0.010 0.000 0.714 8 K HN 0.268 nan 8.250 nan 0.000 0.438 9 A N 0.798 123.641 122.820 0.039 0.000 1.902 9 A HA -0.179 4.142 4.320 0.002 0.000 0.217 9 A C 1.890 179.608 177.584 0.223 0.000 1.181 9 A CA 1.331 53.433 52.037 0.107 0.000 0.623 9 A CB -0.709 18.357 19.000 0.110 0.000 0.818 9 A HN 0.236 nan 8.150 nan 0.000 0.443 10 Y N -0.877 119.416 120.300 -0.011 0.000 2.224 10 Y HA -0.130 4.419 4.550 -0.003 0.000 0.289 10 Y C 2.235 178.130 175.900 -0.008 0.000 1.146 10 Y CA 0.880 58.974 58.100 -0.010 0.000 1.182 10 Y CB -0.933 37.520 38.460 -0.011 0.000 0.983 10 Y HN 0.322 nan 8.280 nan 0.000 0.524 11 L N 0.341 121.657 121.223 0.155 0.000 2.056 11 L HA -0.147 4.194 4.340 0.002 0.000 0.207 11 L C 2.159 179.061 176.870 0.053 0.000 1.078 11 L CA 1.728 56.615 54.840 0.079 0.000 0.749 11 L CB -0.811 41.281 42.059 0.054 0.000 0.901 11 L HN 0.159 nan 8.230 nan 0.000 0.433 12 E N -0.846 119.387 120.200 0.055 0.000 2.049 12 E HA -0.243 4.109 4.350 0.002 0.000 0.198 12 E C 2.134 178.749 176.600 0.025 0.000 1.007 12 E CA 1.808 58.230 56.400 0.036 0.000 0.809 12 E CB -0.110 29.613 29.700 0.038 0.000 0.749 12 E HN 0.531 nan 8.360 nan 0.000 0.450 13 S N 0.154 115.871 115.700 0.028 0.000 2.368 13 S HA -0.157 4.314 4.470 0.002 0.000 0.225 13 S C 2.004 176.596 174.600 -0.013 0.000 1.030 13 S CA 0.947 59.145 58.200 -0.003 0.000 0.999 13 S CB -0.148 63.032 63.200 -0.032 0.000 0.844 13 S HN 0.405 nan 8.310 nan 0.000 0.459 14 A N 1.394 124.210 122.820 -0.005 0.000 1.933 14 A HA -0.085 4.237 4.320 0.002 0.000 0.218 14 A C 1.665 179.247 177.584 -0.003 0.000 1.175 14 A CA 1.109 53.141 52.037 -0.009 0.000 0.628 14 A CB -0.301 18.702 19.000 0.004 0.000 0.814 14 A HN 0.547 nan 8.150 nan 0.000 0.444 15 E N -0.537 119.666 120.200 0.005 0.000 2.419 15 E HA 0.084 4.436 4.350 0.002 0.000 0.190 15 E C -0.462 176.139 176.600 0.002 0.000 1.040 15 E CA 0.023 56.425 56.400 0.004 0.000 0.900 15 E CB 0.031 29.736 29.700 0.009 0.000 1.054 15 E HN 0.448 nan 8.360 nan 0.000 0.462 16 D N 1.420 121.819 120.400 -0.002 0.000 2.702 16 D HA -0.228 4.414 4.640 0.002 0.000 0.233 16 D C 0.258 176.558 176.300 0.001 0.000 1.164 16 D CA 0.751 54.749 54.000 -0.003 0.000 0.638 16 D CB -0.547 40.250 40.800 -0.004 0.000 1.041 16 D HN 0.273 nan 8.370 nan 0.000 0.422 17 R N -0.536 119.967 120.500 0.004 0.000 2.397 17 R HA 0.136 4.477 4.340 0.002 0.000 0.241 17 R C 0.804 177.108 176.300 0.007 0.000 0.914 17 R CA -0.558 55.546 56.100 0.006 0.000 1.071 17 R CB 0.541 30.846 30.300 0.008 0.000 1.116 17 R HN -0.041 nan 8.270 nan 0.000 0.524 18 R N 1.915 122.419 120.500 0.007 0.000 2.267 18 R HA 0.097 4.439 4.340 0.002 0.000 0.319 18 R C -0.460 175.843 176.300 0.005 0.000 1.067 18 R CA 0.197 56.302 56.100 0.009 0.000 0.936 18 R CB 0.463 30.769 30.300 0.010 0.000 1.006 18 R HN -0.158 nan 8.270 nan 0.000 0.452 19 R N 3.933 124.436 120.500 0.006 0.000 2.629 19 R HA 0.324 4.666 4.340 0.002 0.000 0.277 19 R C -0.342 175.960 176.300 0.004 0.000 1.637 19 R CA 0.113 56.215 56.100 0.004 0.000 1.663 19 R CB 0.801 31.102 30.300 0.003 0.000 1.228 19 R HN 1.001 nan 8.270 nan 0.000 0.632 20 G N 1.477 110.280 108.800 0.005 0.000 2.782 20 G HA2 -0.231 3.730 3.960 0.002 0.000 0.228 20 G HA3 -0.231 3.730 3.960 0.002 0.000 0.228 20 G C -0.785 174.118 174.900 0.007 0.000 1.372 20 G CA -0.769 44.334 45.100 0.005 0.000 0.862 20 G HN 0.376 nan 8.290 nan 0.000 0.547 21 D N 0.703 121.106 120.400 0.005 0.000 2.339 21 D HA 0.462 5.104 4.640 0.002 0.000 0.245 21 D C 0.992 177.293 176.300 0.000 0.000 1.115 21 D CA 0.228 54.230 54.000 0.004 0.000 0.917 21 D CB 0.606 41.406 40.800 -0.000 0.000 1.192 21 D HN 0.489 nan 8.370 nan 0.000 0.428 22 R N 0.142 120.641 120.500 -0.001 0.000 2.589 22 R HA 0.209 4.551 4.340 0.002 0.000 0.293 22 R C 1.387 177.681 176.300 -0.010 0.000 0.963 22 R CA -0.496 55.601 56.100 -0.004 0.000 0.905 22 R CB 1.432 31.730 30.300 -0.003 0.000 1.144 22 R HN 0.430 nan 8.270 nan 0.000 0.459 23 S N 1.589 117.282 115.700 -0.012 0.000 2.387 23 S HA -0.280 4.192 4.470 0.002 0.000 0.230 23 S C 1.504 176.090 174.600 -0.023 0.000 1.035 23 S CA 1.849 60.038 58.200 -0.018 0.000 1.014 23 S CB -0.334 62.856 63.200 -0.016 0.000 0.836 23 S HN 0.794 nan 8.310 nan 0.000 0.466 24 E N 1.810 121.999 120.200 -0.018 0.000 2.150 24 E HA -0.155 4.196 4.350 0.002 0.000 0.193 24 E C 1.889 178.476 176.600 -0.021 0.000 0.985 24 E CA 1.274 57.663 56.400 -0.019 0.000 0.814 24 E CB -0.480 29.212 29.700 -0.014 0.000 0.752 24 E HN 0.697 nan 8.360 nan 0.000 0.466 25 E N 0.981 121.170 120.200 -0.019 0.000 2.072 25 E HA -0.132 4.220 4.350 0.002 0.000 0.191 25 E C 2.256 178.841 176.600 -0.025 0.000 0.985 25 E CA 1.397 57.784 56.400 -0.020 0.000 0.801 25 E CB 0.018 29.709 29.700 -0.015 0.000 0.750 25 E HN 0.136 nan 8.360 nan 0.000 0.452 26 V N 1.364 121.260 119.914 -0.029 0.000 2.295 26 V HA -0.274 3.847 4.120 0.002 0.000 0.246 26 V C 2.362 178.419 176.094 -0.061 0.000 1.049 26 V CA 2.107 64.383 62.300 -0.041 0.000 1.024 26 V CB -0.558 31.239 31.823 -0.042 0.000 0.648 26 V HN 0.274 nan 8.190 nan 0.000 0.447 27 E N 0.589 120.752 120.200 -0.062 0.000 2.097 27 E HA -0.267 4.085 4.350 0.002 0.000 0.196 27 E C 2.191 178.759 176.600 -0.053 0.000 1.000 27 E CA 1.608 57.963 56.400 -0.075 0.000 0.804 27 E CB -0.304 29.363 29.700 -0.055 0.000 0.740 27 E HN 0.572 nan 8.360 nan 0.000 0.454 28 A N 0.691 123.496 122.820 -0.024 0.000 1.933 28 A HA -0.146 4.175 4.320 0.002 0.000 0.218 28 A C 2.152 179.761 177.584 0.041 0.000 1.175 28 A CA 1.301 53.343 52.037 0.008 0.000 0.628 28 A CB -0.567 18.435 19.000 0.004 0.000 0.814 28 A HN 0.352 nan 8.150 nan 0.000 0.444 29 I N -0.841 119.738 120.570 0.015 0.000 2.179 29 I HA -0.283 3.889 4.170 0.002 0.000 0.242 29 I C 2.765 178.941 176.117 0.098 0.000 1.088 29 I CA 1.375 62.704 61.300 0.047 0.000 1.357 29 I CB -0.394 37.614 38.000 0.013 0.000 1.051 29 I HN 0.295 nan 8.210 nan 0.000 0.409 30 R N 0.747 121.236 120.500 -0.019 0.000 2.091 30 R HA -0.228 4.114 4.340 0.002 0.000 0.238 30 R C 2.327 178.646 176.300 0.031 0.000 1.136 30 R CA 1.502 57.526 56.100 -0.127 0.000 0.959 30 R CB -0.385 29.605 30.300 -0.516 0.000 0.856 30 R HN 0.163 nan 8.270 nan 0.000 0.437 31 K N 0.433 120.845 120.400 0.020 0.000 2.057 31 K HA -0.195 4.126 4.320 0.002 0.000 0.207 31 K C 1.881 178.531 176.600 0.084 0.000 1.049 31 K CA 1.362 57.675 56.287 0.043 0.000 0.931 31 K CB -0.528 31.988 32.500 0.025 0.000 0.714 31 K HN 0.159 nan 8.250 nan 0.000 0.440 32 Y N 0.579 120.893 120.300 0.025 0.000 2.128 32 Y HA -0.179 4.376 4.550 0.008 0.000 0.284 32 Y C 1.738 177.670 175.900 0.054 0.000 1.154 32 Y CA 2.117 60.234 58.100 0.029 0.000 1.149 32 Y CB -0.100 38.370 38.460 0.017 0.000 0.976 32 Y HN 0.035 nan 8.280 nan 0.000 0.505 33 I N -0.163 120.574 120.570 0.278 0.000 2.226 33 I HA -0.321 3.850 4.170 0.002 0.000 0.245 33 I C 2.553 178.738 176.117 0.113 0.000 1.100 33 I CA 1.440 62.870 61.300 0.217 0.000 1.374 33 I CB -0.412 37.771 38.000 0.305 0.000 1.057 33 I HN 0.165 nan 8.210 nan 0.000 0.413 34 R N 0.490 121.089 120.500 0.165 0.000 2.096 34 R HA -0.125 4.217 4.340 0.002 0.000 0.235 34 R C 2.318 178.628 176.300 0.016 0.000 1.127 34 R CA 1.801 57.972 56.100 0.119 0.000 0.968 34 R CB -0.268 30.119 30.300 0.146 0.000 0.861 34 R HN 0.452 nan 8.270 nan 0.000 0.440 35 S N -0.155 115.515 115.700 -0.049 0.000 2.593 35 S HA 0.195 4.667 4.470 0.002 0.000 0.217 35 S C 0.749 175.249 174.600 -0.167 0.000 0.966 35 S CA -0.126 58.013 58.200 -0.102 0.000 0.914 35 S CB 0.384 63.515 63.200 -0.116 0.000 0.776 35 S HN 0.240 nan 8.310 nan 0.000 0.523 36 A N 3.273 125.972 122.820 -0.201 0.000 2.522 36 A HA 0.305 4.626 4.320 0.002 0.000 0.256 36 A C 1.620 179.141 177.584 -0.106 0.000 1.086 36 A CA -0.534 51.375 52.037 -0.214 0.000 0.763 36 A CB 0.141 19.046 19.000 -0.157 0.000 1.024 36 A HN 0.612 nan 8.150 nan 0.000 0.502 37 R N 2.400 122.844 120.500 -0.094 0.000 2.119 37 R HA 0.032 4.373 4.340 0.002 0.000 0.222 37 R C 0.637 176.918 176.300 -0.032 0.000 1.088 37 R CA 0.853 56.921 56.100 -0.052 0.000 0.984 37 R CB 0.128 30.401 30.300 -0.045 0.000 0.884 37 R HN 0.631 nan 8.270 nan 0.000 0.447 38 R N 1.144 121.627 120.500 -0.028 0.000 2.514 38 R HA 0.261 4.602 4.340 0.002 0.000 0.296 38 R C -1.530 174.770 176.300 -0.001 0.000 1.012 38 R CA -0.227 55.867 56.100 -0.011 0.000 0.897 38 R CB 2.219 32.515 30.300 -0.007 0.000 1.184 38 R HN -0.054 nan 8.270 nan 0.000 0.440 39 T N 3.959 118.515 114.554 0.004 0.000 2.807 39 T HA 0.426 4.777 4.350 0.002 0.000 0.279 39 T C -0.616 174.095 174.700 0.019 0.000 0.993 39 T CA -0.614 61.494 62.100 0.013 0.000 0.970 39 T CB 1.475 70.347 68.868 0.007 0.000 0.950 39 T HN 0.421 nan 8.240 nan 0.000 0.441 40 V N 1.019 120.948 119.914 0.024 0.000 2.823 40 V HA 0.954 5.075 4.120 0.002 0.000 0.312 40 V C -0.403 175.714 176.094 0.038 0.000 1.072 40 V CA -1.155 61.164 62.300 0.032 0.000 0.937 40 V CB 1.651 33.488 31.823 0.023 0.000 1.013 40 V HN 0.743 nan 8.190 nan 0.000 0.430 41 V N 1.330 121.282 119.914 0.063 0.000 2.487 41 V HA 0.662 4.784 4.120 0.002 0.000 0.298 41 V C -1.789 174.363 176.094 0.098 0.000 1.028 41 V CA -1.571 60.767 62.300 0.064 0.000 0.860 41 V CB 1.529 33.386 31.823 0.058 0.000 0.991 41 V HN 0.703 nan 8.190 nan 0.000 0.427 42 P HA -0.030 nan 4.420 nan 0.000 0.224 42 P C 0.277 177.665 177.300 0.147 0.000 1.157 42 P CA 0.408 63.574 63.100 0.110 0.000 0.799 42 P CB 0.155 31.897 31.700 0.069 0.000 0.809 43 N N 1.365 120.094 118.700 0.049 0.000 2.412 43 N HA -0.078 4.663 4.740 0.002 0.000 0.258 43 N C 1.028 176.520 175.510 -0.031 0.000 1.236 43 N CA 0.401 53.399 53.050 -0.087 0.000 0.882 43 N CB 0.495 38.886 38.487 -0.162 0.000 1.066 43 N HN 0.435 nan 8.380 nan 0.000 0.465 44 W N 1.427 122.737 121.300 0.016 0.000 3.013 44 W HA 0.152 4.812 4.660 0.001 0.000 0.280 44 W C 0.299 176.726 176.519 -0.154 0.000 1.249 44 W CA -0.441 56.893 57.345 -0.019 0.000 1.577 44 W CB -0.278 29.226 29.460 0.073 0.000 1.057 44 W HN 0.296 nan 8.180 nan 0.000 0.613 45 N N 2.437 120.768 118.700 -0.614 0.000 2.452 45 N HA 0.094 4.835 4.740 0.002 0.000 0.266 45 N C 1.171 176.545 175.510 -0.227 0.000 1.209 45 N CA 0.958 53.726 53.050 -0.469 0.000 0.929 45 N CB 1.691 39.721 38.487 -0.761 0.000 1.063 45 N HN 0.087 nan 8.380 nan 0.000 0.472 46 A N 4.124 126.888 122.820 -0.093 0.000 1.933 46 A HA -0.171 4.150 4.320 0.002 0.000 0.218 46 A C 1.913 179.442 177.584 -0.091 0.000 1.175 46 A CA 1.434 53.410 52.037 -0.102 0.000 0.628 46 A CB -0.382 18.601 19.000 -0.028 0.000 0.814 46 A HN 0.771 nan 8.150 nan 0.000 0.444 47 E N 0.143 120.295 120.200 -0.081 0.000 2.110 47 E HA -0.132 4.220 4.350 0.002 0.000 0.193 47 E C 1.989 178.539 176.600 -0.083 0.000 0.988 47 E CA 1.597 57.957 56.400 -0.067 0.000 0.804 47 E CB -0.112 29.553 29.700 -0.058 0.000 0.745 47 E HN 0.668 nan 8.360 nan 0.000 0.458 48 K N -0.704 119.620 120.400 -0.127 0.000 2.076 48 K HA -0.012 4.310 4.320 0.002 0.000 0.204 48 K C 2.085 178.622 176.600 -0.105 0.000 1.051 48 K CA 1.136 57.348 56.287 -0.124 0.000 0.949 48 K CB 0.002 32.393 32.500 -0.182 0.000 0.726 48 K HN -0.002 nan 8.250 nan 0.000 0.443 49 V N 2.204 122.039 119.914 -0.131 0.000 2.358 49 V HA -0.220 3.902 4.120 0.002 0.000 0.246 49 V C 1.509 177.569 176.094 -0.056 0.000 1.047 49 V CA 1.854 64.093 62.300 -0.101 0.000 1.035 49 V CB -0.429 31.290 31.823 -0.173 0.000 0.658 49 V HN 0.248 nan 8.190 nan 0.000 0.452 50 D N 0.566 120.932 120.400 -0.056 0.000 2.117 50 D HA -0.107 4.534 4.640 0.002 0.000 0.197 50 D C 2.237 178.527 176.300 -0.017 0.000 0.987 50 D CA 1.595 55.579 54.000 -0.026 0.000 0.829 50 D CB -0.373 40.413 40.800 -0.023 0.000 0.961 50 D HN 0.422 nan 8.370 nan 0.000 0.460 51 A N 0.741 123.546 122.820 -0.024 0.000 1.877 51 A HA -0.165 4.157 4.320 0.002 0.000 0.216 51 A C 2.377 179.959 177.584 -0.003 0.000 1.186 51 A CA 1.027 53.057 52.037 -0.012 0.000 0.620 51 A CB -0.814 18.175 19.000 -0.018 0.000 0.822 51 A HN 0.190 nan 8.150 nan 0.000 0.443 52 I N -0.070 120.492 120.570 -0.014 0.000 2.118 52 I HA -0.351 3.821 4.170 0.002 0.000 0.241 52 I C 2.301 178.419 176.117 0.002 0.000 1.070 52 I CA 2.018 63.311 61.300 -0.010 0.000 1.327 52 I CB -0.567 37.420 38.000 -0.022 0.000 1.034 52 I HN 0.456 nan 8.210 nan 0.000 0.405 53 N N 0.282 118.984 118.700 0.003 0.000 2.223 53 N HA -0.188 4.553 4.740 0.002 0.000 0.185 53 N C 1.347 176.869 175.510 0.020 0.000 1.016 53 N CA 0.964 54.021 53.050 0.013 0.000 0.863 53 N CB -0.027 38.470 38.487 0.016 0.000 0.983 53 N HN 0.305 nan 8.380 nan 0.000 0.429 54 D N 0.372 120.782 120.400 0.017 0.000 2.104 54 D HA -0.114 4.527 4.640 0.002 0.000 0.194 54 D C 2.009 178.333 176.300 0.040 0.000 0.994 54 D CA 0.841 54.853 54.000 0.019 0.000 0.830 54 D CB -0.311 40.497 40.800 0.013 0.000 0.959 54 D HN 0.048 nan 8.370 nan 0.000 0.452 55 V N 0.863 120.815 119.914 0.065 0.000 2.323 55 V HA -0.166 3.956 4.120 0.002 0.000 0.244 55 V C 2.669 178.891 176.094 0.214 0.000 1.041 55 V CA 0.890 63.279 62.300 0.148 0.000 1.025 55 V CB -0.422 31.490 31.823 0.149 0.000 0.656 55 V HN 0.180 nan 8.190 nan 0.000 0.451 56 L N -0.409 120.874 121.223 0.099 0.000 2.013 56 L HA -0.256 4.086 4.340 0.002 0.000 0.212 56 L C 2.757 179.681 176.870 0.090 0.000 1.073 56 L CA 1.997 56.876 54.840 0.064 0.000 0.753 56 L CB -0.612 41.449 42.059 0.003 0.000 0.890 56 L HN 0.229 nan 8.230 nan 0.000 0.432 57 R N -0.028 120.507 120.500 0.057 0.000 2.091 57 R HA -0.188 4.154 4.340 0.002 0.000 0.238 57 R C 2.648 178.961 176.300 0.022 0.000 1.136 57 R CA 1.775 57.896 56.100 0.035 0.000 0.959 57 R CB -0.232 30.079 30.300 0.018 0.000 0.856 57 R HN 0.479 nan 8.270 nan 0.000 0.437 58 S N -0.681 115.022 115.700 0.005 0.000 2.442 58 S HA -0.114 4.358 4.470 0.002 0.000 0.236 58 S C 1.328 175.783 174.600 -0.241 0.000 1.007 58 S CA 0.892 59.019 58.200 -0.121 0.000 0.965 58 S CB -0.200 62.890 63.200 -0.184 0.000 0.773 58 S HN 0.315 nan 8.310 nan 0.000 0.504 59 F N 1.837 121.769 119.950 -0.029 0.000 2.660 59 F HA 0.398 4.928 4.527 0.005 0.000 0.302 59 F C 1.039 176.843 175.800 0.006 0.000 1.103 59 F CA -0.230 57.760 58.000 -0.017 0.000 1.340 59 F CB -0.548 38.385 39.000 -0.110 0.000 1.048 59 F HN 0.223 nan 8.300 nan 0.000 0.551 60 N N 1.152 119.921 118.700 0.115 0.000 2.754 60 N HA -0.221 4.521 4.740 0.002 0.000 0.248 60 N C -1.015 174.546 175.510 0.086 0.000 1.093 60 N CA 0.355 53.456 53.050 0.085 0.000 0.699 60 N CB -1.361 37.178 38.487 0.087 0.000 1.016 60 N HN 0.307 nan 8.380 nan 0.000 0.552 61 L N 0.088 121.352 121.223 0.069 0.000 2.331 61 L HA 0.461 4.802 4.340 0.002 0.000 0.275 61 L C 1.218 178.097 176.870 0.016 0.000 1.022 61 L CA -0.996 53.860 54.840 0.027 0.000 0.812 61 L CB 1.383 43.415 42.059 -0.045 0.000 1.257 61 L HN 0.151 nan 8.230 nan 0.000 0.435 62 R N 1.639 122.144 120.500 0.008 0.000 2.623 62 R HA 0.058 4.400 4.340 0.002 0.000 0.271 62 R C -0.254 176.048 176.300 0.004 0.000 1.043 62 R CA -0.125 55.979 56.100 0.006 0.000 1.083 62 R CB 0.498 30.798 30.300 0.001 0.000 0.974 62 R HN 0.550 nan 8.270 nan 0.000 0.436 63 E N 1.337 121.544 120.200 0.010 0.000 2.392 63 E HA 0.169 4.520 4.350 0.002 0.000 0.259 63 E C -0.603 176.007 176.600 0.017 0.000 1.108 63 E CA -0.268 56.141 56.400 0.015 0.000 0.916 63 E CB 0.977 30.690 29.700 0.021 0.000 0.989 63 E HN 0.641 nan 8.360 nan 0.000 0.432 64 A N 2.354 125.188 122.820 0.024 0.000 2.310 64 A HA 0.189 4.511 4.320 0.002 0.000 0.299 64 A C -0.124 177.495 177.584 0.058 0.000 1.147 64 A CA -0.626 51.432 52.037 0.034 0.000 0.818 64 A CB 0.337 19.357 19.000 0.033 0.000 1.096 64 A HN 0.670 nan 8.150 nan 0.000 0.495 65 E N 1.629 121.859 120.200 0.050 0.000 2.301 65 E HA 0.451 4.802 4.350 0.002 0.000 0.275 65 E C -0.497 176.159 176.600 0.093 0.000 1.030 65 E CA -0.537 55.895 56.400 0.053 0.000 0.852 65 E CB 0.544 30.248 29.700 0.007 0.000 1.060 65 E HN 0.856 nan 8.360 nan 0.000 0.401 66 H N 1.612 120.705 119.070 0.038 0.000 2.533 66 H HA 0.516 5.072 4.556 0.001 0.000 0.343 66 H C -0.668 174.702 175.328 0.070 0.000 1.160 66 H CA -1.077 55.003 56.048 0.054 0.000 1.218 66 H CB 1.080 30.881 29.762 0.065 0.000 1.566 66 H HN 0.410 nan 8.280 nan 0.000 0.522 67 L N 1.387 122.674 121.223 0.108 0.000 2.416 67 L HA 0.326 4.667 4.340 0.002 0.000 0.262 67 L C 0.088 177.070 176.870 0.187 0.000 1.093 67 L CA -0.793 54.092 54.840 0.075 0.000 0.801 67 L CB 1.254 43.380 42.059 0.111 0.000 1.191 67 L HN 0.724 nan 8.230 nan 0.000 0.459 68 Q N 1.710 121.588 119.800 0.131 0.000 2.965 68 Q HA 0.380 4.721 4.340 0.002 0.000 0.288 68 Q C -1.454 174.591 176.000 0.076 0.000 0.974 68 Q CA -0.133 55.745 55.803 0.124 0.000 0.849 68 Q CB 1.319 30.074 28.738 0.028 0.000 1.280 68 Q HN 0.377 nan 8.270 nan 0.000 0.441 69 F N 0.550 120.495 119.950 -0.008 0.000 2.593 69 F HA 0.391 4.923 4.527 0.007 0.000 0.320 69 F C 0.102 175.839 175.800 -0.105 0.000 1.060 69 F CA -1.081 56.865 58.000 -0.089 0.000 0.940 69 F CB 1.435 40.387 39.000 -0.080 0.000 1.268 69 F HN 0.160 nan 8.300 nan 0.000 0.475 70 N N 1.267 119.873 118.700 -0.157 0.000 2.431 70 N HA 0.043 4.784 4.740 0.002 0.000 0.265 70 N C 0.455 175.991 175.510 0.044 0.000 1.184 70 N CA 0.542 53.493 53.050 -0.164 0.000 0.943 70 N CB 0.919 39.071 38.487 -0.558 0.000 1.080 70 N HN 0.741 nan 8.380 nan 0.000 0.477 71 T N -0.334 114.350 114.554 0.217 0.000 3.069 71 T HA 0.141 4.493 4.350 0.002 0.000 0.252 71 T C 1.155 176.027 174.700 0.288 0.000 1.053 71 T CA -0.051 62.202 62.100 0.254 0.000 0.964 71 T CB -0.246 68.791 68.868 0.281 0.000 1.005 71 T HN 0.445 nan 8.240 nan 0.000 0.532 72 N N 0.376 119.292 118.700 0.359 0.000 2.289 72 N HA -0.075 4.667 4.740 0.002 0.000 0.184 72 N C 0.848 176.627 175.510 0.449 0.000 1.016 72 N CA 1.001 54.284 53.050 0.389 0.000 0.872 72 N CB -0.124 38.613 38.487 0.416 0.000 0.973 72 N HN 0.449 nan 8.380 nan 0.000 0.433 73 W N 1.383 122.748 121.300 0.109 0.000 2.402 73 W HA 0.096 4.754 4.660 -0.003 0.000 0.286 73 W C 2.480 179.040 176.519 0.067 0.000 1.221 73 W CA 0.074 57.471 57.345 0.087 0.000 1.257 73 W CB -0.933 28.590 29.460 0.106 0.000 1.120 73 W HN 0.040 nan 8.180 nan 0.000 0.551 74 A N 0.173 123.165 122.820 0.288 0.000 2.024 74 A HA -0.185 4.136 4.320 0.002 0.000 0.220 74 A C 1.525 179.182 177.584 0.121 0.000 1.164 74 A CA 1.927 54.064 52.037 0.166 0.000 0.643 74 A CB -0.629 18.449 19.000 0.130 0.000 0.806 74 A HN 0.092 nan 8.150 nan 0.000 0.451 75 D N -0.797 119.680 120.400 0.129 0.000 2.363 75 D HA 0.053 4.695 4.640 0.002 0.000 0.226 75 D C 0.413 176.748 176.300 0.058 0.000 1.020 75 D CA 0.525 54.577 54.000 0.086 0.000 0.892 75 D CB 0.133 40.988 40.800 0.092 0.000 0.900 75 D HN 0.307 nan 8.370 nan 0.000 0.531 76 L N 0.154 121.410 121.223 0.056 0.000 2.791 76 L HA 0.175 4.517 4.340 0.002 0.000 0.239 76 L C 0.863 177.749 176.870 0.026 0.000 1.203 76 L CA 0.004 54.856 54.840 0.021 0.000 1.002 76 L CB 0.000 42.050 42.059 -0.015 0.000 1.295 76 L HN -0.114 nan 8.230 nan 0.000 0.504 77 T N -3.994 110.583 114.554 0.039 0.000 2.910 77 T HA 0.636 4.987 4.350 0.002 0.000 0.287 77 T C 0.499 175.215 174.700 0.027 0.000 1.050 77 T CA -0.912 61.208 62.100 0.034 0.000 1.011 77 T CB 1.898 70.792 68.868 0.044 0.000 1.195 77 T HN -0.024 nan 8.240 nan 0.000 0.540 81 A N 0.361 123.195 122.820 0.024 0.000 1.902 81 A HA -0.082 4.239 4.320 0.002 0.000 0.217 81 A C 2.090 179.681 177.584 0.013 0.000 1.181 81 A CA 2.264 54.310 52.037 0.015 0.000 0.623 81 A CB -1.054 17.950 19.000 0.008 0.000 0.818 81 A HN 0.062 nan 8.150 nan 0.000 0.443 82 V N -0.376 119.545 119.914 0.012 0.000 2.358 82 V HA -0.212 3.909 4.120 0.002 0.000 0.246 82 V C 2.714 178.815 176.094 0.011 0.000 1.047 82 V CA 2.401 64.706 62.300 0.008 0.000 1.035 82 V CB -1.377 30.450 31.823 0.007 0.000 0.658 82 V HN 0.593 nan 8.190 nan 0.000 0.452 83 T N -0.448 114.118 114.554 0.020 0.000 2.684 83 T HA -0.281 4.070 4.350 0.002 0.000 0.267 83 T C 1.974 176.687 174.700 0.022 0.000 1.036 83 T CA 1.943 64.058 62.100 0.025 0.000 1.148 83 T CB -0.228 68.666 68.868 0.043 0.000 0.863 83 T HN 0.412 nan 8.240 nan 0.000 0.436 84 K N 0.689 121.106 120.400 0.029 0.000 2.057 84 K HA -0.045 4.276 4.320 0.002 0.000 0.207 84 K C 2.552 179.156 176.600 0.006 0.000 1.049 84 K CA 1.177 57.480 56.287 0.027 0.000 0.931 84 K CB -0.294 32.229 32.500 0.039 0.000 0.714 84 K HN 0.295 nan 8.250 nan 0.000 0.440 85 A N 1.390 124.213 122.820 0.005 0.000 1.877 85 A HA -0.064 4.257 4.320 0.002 0.000 0.216 85 A C 1.270 178.848 177.584 -0.010 0.000 1.186 85 A CA 0.916 52.952 52.037 -0.001 0.000 0.620 85 A CB -0.550 18.450 19.000 -0.001 0.000 0.822 85 A HN 0.229 nan 8.150 nan 0.000 0.443 89 L N 1.098 122.302 121.223 -0.032 0.000 2.056 89 L HA 0.001 4.342 4.340 0.002 0.000 0.207 89 L C 1.457 178.310 176.870 -0.030 0.000 1.078 89 L CA 2.990 57.819 54.840 -0.019 0.000 0.749 89 L CB -0.454 41.599 42.059 -0.010 0.000 0.901 89 L HN 0.392 nan 8.230 nan 0.000 0.433 90 D N -0.516 119.855 120.400 -0.047 0.000 2.183 90 D HA -0.100 4.542 4.640 0.002 0.000 0.203 90 D C 2.314 178.576 176.300 -0.064 0.000 0.969 90 D CA 1.477 55.446 54.000 -0.051 0.000 0.842 90 D CB 0.050 40.816 40.800 -0.057 0.000 0.957 90 D HN 0.441 nan 8.370 nan 0.000 0.484 91 I N 0.593 121.108 120.570 -0.093 0.000 2.333 91 I HA -0.177 3.995 4.170 0.002 0.000 0.246 91 I C 2.304 178.393 176.117 -0.046 0.000 1.106 91 I CA 0.976 62.220 61.300 -0.093 0.000 1.411 91 I CB 0.062 37.966 38.000 -0.160 0.000 1.082 91 I HN -0.025 nan 8.210 nan 0.000 0.420 92 S N -0.212 115.467 115.700 -0.036 0.000 2.483 92 S HA 0.189 4.660 4.470 0.002 0.000 0.221 92 S C 1.799 176.394 174.600 -0.009 0.000 1.030 92 S CA 0.458 58.647 58.200 -0.017 0.000 0.925 92 S CB 0.414 63.608 63.200 -0.011 0.000 0.795 92 S HN 0.497 nan 8.310 nan 0.000 0.511 93 G N 1.771 110.566 108.800 -0.008 0.000 2.168 93 G HA2 -0.142 3.819 3.960 0.002 0.000 0.257 93 G HA3 -0.142 3.819 3.960 0.002 0.000 0.257 93 G C 0.384 175.289 174.900 0.009 0.000 0.997 93 G CA 0.272 45.373 45.100 0.001 0.000 0.708 93 G HN 1.264 nan 8.290 nan 0.000 0.520 94 A N -0.426 122.401 122.820 0.010 0.000 2.429 94 A HA 0.486 4.808 4.320 0.002 0.000 0.242 94 A C 1.307 178.913 177.584 0.038 0.000 1.088 94 A CA 0.819 52.866 52.037 0.018 0.000 0.784 94 A CB 0.310 19.321 19.000 0.018 0.000 1.038 94 A HN 0.294 nan 8.150 nan 0.000 0.501 95 D N -1.110 119.313 120.400 0.039 0.000 2.305 95 D HA 0.125 4.767 4.640 0.002 0.000 0.206 95 D C -0.292 176.101 176.300 0.155 0.000 0.974 95 D CA 0.918 54.963 54.000 0.075 0.000 0.871 95 D CB 0.211 40.999 40.800 -0.019 0.000 0.947 95 D HN 0.232 nan 8.370 nan 0.000 0.516 96 L N 0.669 121.952 121.223 0.100 0.000 2.482 96 L HA 0.325 4.666 4.340 0.002 0.000 0.263 96 L C -1.484 175.422 176.870 0.061 0.000 0.957 96 L CA -0.736 54.175 54.840 0.119 0.000 0.836 96 L CB 2.595 44.717 42.059 0.106 0.000 1.324 96 L HN -0.361 nan 8.230 nan 0.000 0.406 97 V N 5.573 125.516 119.914 0.049 0.000 2.588 97 V HA 0.572 4.694 4.120 0.002 0.000 0.304 97 V C -0.401 175.701 176.094 0.014 0.000 1.042 97 V CA -0.442 61.873 62.300 0.026 0.000 0.877 97 V CB 1.921 33.754 31.823 0.017 0.000 0.996 97 V HN 0.574 nan 8.190 nan 0.000 0.425 98 I N 3.915 124.489 120.570 0.008 0.000 2.418 98 I HA 0.826 4.997 4.170 0.002 0.000 0.287 98 I C 0.043 176.158 176.117 -0.004 0.000 1.008 98 I CA -0.378 60.919 61.300 -0.006 0.000 1.104 98 I CB 1.843 39.834 38.000 -0.016 0.000 1.264 98 I HN 0.731 nan 8.210 nan 0.000 0.438 99 A N 6.595 129.409 122.820 -0.009 0.000 2.539 99 A HA 0.855 5.176 4.320 0.002 0.000 0.296 99 A C -1.080 176.494 177.584 -0.016 0.000 1.073 99 A CA -0.708 51.323 52.037 -0.009 0.000 0.700 99 A CB 2.234 21.234 19.000 0.000 0.000 1.296 99 A HN 0.726 nan 8.150 nan 0.000 0.405 100 R N 0.687 121.172 120.500 -0.025 0.000 2.628 100 R HA 0.673 5.015 4.340 0.002 0.000 0.288 100 R C -0.114 176.171 176.300 -0.024 0.000 0.980 100 R CA 0.256 56.340 56.100 -0.028 0.000 0.891 100 R CB 2.068 32.342 30.300 -0.044 0.000 1.188 100 R HN 1.428 nan 8.270 nan 0.000 0.450 101 G N 2.204 110.999 108.800 -0.010 0.000 2.494 101 G HA2 0.178 4.139 3.960 0.002 0.000 0.308 101 G HA3 0.178 4.139 3.960 0.002 0.000 0.308 101 G C -1.623 173.282 174.900 0.009 0.000 1.263 101 G CA -0.954 44.146 45.100 -0.000 0.000 0.840 101 G HN 0.539 nan 8.290 nan 0.000 0.479 102 R N -0.301 120.210 120.500 0.019 0.000 2.590 102 R HA 0.298 4.640 4.340 0.002 0.000 0.274 102 R C 1.575 177.887 176.300 0.020 0.000 1.061 102 R CA -0.380 55.733 56.100 0.022 0.000 1.081 102 R CB 0.716 31.032 30.300 0.027 0.000 0.984 102 R HN 0.448 nan 8.270 nan 0.000 0.448 103 L N 3.459 124.693 121.223 0.019 0.000 1.976 103 L HA 0.060 4.402 4.340 0.002 0.000 0.209 103 L C 0.899 177.779 176.870 0.017 0.000 1.071 103 L CA 2.670 57.520 54.840 0.017 0.000 0.746 103 L CB -0.457 41.613 42.059 0.018 0.000 0.890 103 L HN 0.849 nan 8.230 nan 0.000 0.432 104 G N -1.852 106.959 108.800 0.017 0.000 3.495 104 G HA2 0.363 4.325 3.960 0.002 0.000 0.178 104 G HA3 0.363 4.325 3.960 0.002 0.000 0.178 104 G C -0.603 174.307 174.900 0.016 0.000 1.262 104 G CA 0.166 45.275 45.100 0.016 0.000 1.096 104 G HN 0.415 nan 8.290 nan 0.000 0.727 105 V N -0.129 119.793 119.914 0.014 0.000 3.237 105 V HA 0.489 4.611 4.120 0.002 0.000 0.305 105 V C -2.438 173.665 176.094 0.015 0.000 1.096 105 V CA -1.542 60.766 62.300 0.013 0.000 1.130 105 V CB 0.459 32.288 31.823 0.010 0.000 1.048 105 V HN 0.339 nan 8.190 nan 0.000 0.484 106 P HA 0.262 nan 4.420 nan 0.000 0.260 106 P C 0.909 178.217 177.300 0.014 0.000 1.172 106 P CA 1.932 65.041 63.100 0.016 0.000 0.760 106 P CB 0.414 32.122 31.700 0.014 0.000 0.773 107 G N 2.444 111.254 108.800 0.016 0.000 2.195 107 G HA2 -0.269 3.693 3.960 0.002 0.000 0.224 107 G HA3 -0.269 3.693 3.960 0.002 0.000 0.224 107 G C 0.959 175.868 174.900 0.015 0.000 0.990 107 G CA 0.351 45.459 45.100 0.014 0.000 0.639 107 G HN 0.591 nan 8.290 nan 0.000 0.514 108 S N 0.416 116.127 115.700 0.017 0.000 2.575 108 S HA 0.509 4.981 4.470 0.002 0.000 0.215 108 S C 1.788 176.402 174.600 0.023 0.000 0.966 108 S CA 1.141 59.352 58.200 0.018 0.000 0.911 108 S CB 0.362 63.572 63.200 0.017 0.000 0.780 108 S HN 2.503 nan 8.310 nan 0.000 0.514 109 G N 0.859 109.675 108.800 0.027 0.000 2.632 109 G HA2 -0.115 3.846 3.960 0.002 0.000 0.224 109 G HA3 -0.115 3.846 3.960 0.002 0.000 0.224 109 G C -0.496 174.422 174.900 0.030 0.000 1.341 109 G CA -0.383 44.736 45.100 0.033 0.000 0.880 109 G HN 0.734 nan 8.290 nan 0.000 0.566 110 S N -0.829 114.891 115.700 0.032 0.000 2.537 110 S HA 0.759 5.230 4.470 0.002 0.000 0.301 110 S C -0.601 174.013 174.600 0.023 0.000 1.092 110 S CA -0.305 57.910 58.200 0.024 0.000 1.048 110 S CB 1.785 64.999 63.200 0.023 0.000 1.053 110 S HN 1.388 nan 8.310 nan 0.000 0.501 111 L N 2.843 124.074 121.223 0.014 0.000 2.438 111 L HA 0.659 5.001 4.340 0.002 0.000 0.270 111 L C -1.495 175.376 176.870 0.002 0.000 0.972 111 L CA -0.526 54.320 54.840 0.011 0.000 0.831 111 L CB 1.569 43.634 42.059 0.009 0.000 1.273 111 L HN 0.710 nan 8.230 nan 0.000 0.405 112 L N 6.413 127.634 121.223 -0.002 0.000 2.296 112 L HA 0.856 5.197 4.340 0.002 0.000 0.286 112 L C -0.888 175.971 176.870 -0.018 0.000 1.023 112 L CA -0.646 54.187 54.840 -0.012 0.000 0.812 112 L CB 1.632 43.683 42.059 -0.013 0.000 1.223 112 L HN 0.611 nan 8.230 nan 0.000 0.421 113 V N 3.034 122.936 119.914 -0.019 0.000 2.715 113 V HA 0.645 4.766 4.120 0.002 0.000 0.310 113 V C -0.177 175.903 176.094 -0.023 0.000 1.054 113 V CA -0.627 61.660 62.300 -0.021 0.000 0.928 113 V CB 1.794 33.608 31.823 -0.014 0.000 1.007 113 V HN 0.761 nan 8.190 nan 0.000 0.437 117 S N -1.077 114.683 115.700 0.100 0.000 2.515 117 S HA -0.008 4.463 4.470 0.002 0.000 0.231 117 S C 1.053 175.672 174.600 0.032 0.000 0.987 117 S CA 0.457 58.712 58.200 0.092 0.000 0.936 117 S CB -0.399 62.886 63.200 0.142 0.000 0.766 117 S HN 0.491 nan 8.310 nan 0.000 0.528 118 R N 0.296 120.793 120.500 -0.005 0.000 2.509 118 R HA 0.333 4.674 4.340 0.002 0.000 0.300 118 R C 1.128 177.416 176.300 -0.020 0.000 0.985 118 R CA 0.335 56.427 56.100 -0.013 0.000 1.092 118 R CB 0.435 30.721 30.300 -0.024 0.000 1.237 118 R HN 0.519 nan 8.270 nan 0.000 0.546 119 G N 1.931 110.718 108.800 -0.023 0.000 2.141 119 G HA2 -0.289 3.673 3.960 0.002 0.000 0.242 119 G HA3 -0.289 3.673 3.960 0.002 0.000 0.242 119 G C -0.020 174.863 174.900 -0.028 0.000 0.982 119 G CA -0.303 44.785 45.100 -0.020 0.000 0.662 119 G HN 0.234 nan 8.290 nan 0.000 0.527 120 R N -0.780 119.690 120.500 -0.051 0.000 2.500 120 R HA 0.631 4.973 4.340 0.002 0.000 0.275 120 R C -0.197 176.065 176.300 -0.062 0.000 1.051 120 R CA -0.885 55.181 56.100 -0.057 0.000 1.088 120 R CB 1.179 31.429 30.300 -0.083 0.000 1.063 120 R HN 0.156 nan 8.270 nan 0.000 0.511 121 L N 3.431 124.627 121.223 -0.045 0.000 2.260 121 L HA 0.185 4.527 4.340 0.002 0.000 0.289 121 L C 0.265 177.106 176.870 -0.048 0.000 1.057 121 L CA 0.359 55.175 54.840 -0.039 0.000 0.811 121 L CB 0.881 42.925 42.059 -0.023 0.000 1.184 121 L HN 0.694 nan 8.230 nan 0.000 0.429 122 L N 2.457 123.650 121.223 -0.051 0.000 2.221 122 L HA 0.304 4.646 4.340 0.002 0.000 0.202 122 L C 0.889 177.742 176.870 -0.028 0.000 1.074 122 L CA 0.394 55.207 54.840 -0.046 0.000 0.795 122 L CB -0.054 41.982 42.059 -0.039 0.000 0.960 122 L HN 0.707 nan 8.230 nan 0.000 0.458 123 S N -1.840 113.842 115.700 -0.031 0.000 2.636 123 S HA 0.817 5.288 4.470 0.002 0.000 0.268 123 S C -1.883 172.685 174.600 -0.053 0.000 1.159 123 S CA 0.012 58.185 58.200 -0.044 0.000 0.815 123 S CB 1.867 65.042 63.200 -0.042 0.000 1.130 123 S HN 0.202 nan 8.310 nan 0.000 0.471 124 A N 0.329 123.104 122.820 -0.075 0.000 2.566 124 A HA 0.983 5.305 4.320 0.002 0.000 0.290 124 A C -0.934 176.595 177.584 -0.092 0.000 1.071 124 A CA 0.006 52.005 52.037 -0.064 0.000 0.658 124 A CB 0.546 19.522 19.000 -0.040 0.000 1.285 124 A HN 2.005 nan 8.150 nan 0.000 0.427 128 P HA 0.312 nan 4.420 nan 0.000 0.270 128 P C -2.634 174.705 177.300 0.065 0.000 1.223 128 P CA -0.928 62.221 63.100 0.082 0.000 0.785 128 P CB -0.547 31.247 31.700 0.156 0.000 0.923 129 P HA -0.078 nan 4.420 nan 0.000 0.266 129 P C 0.925 178.264 177.300 0.065 0.000 1.195 129 P CA 0.428 63.560 63.100 0.054 0.000 0.768 129 P CB 0.177 31.896 31.700 0.031 0.000 0.838 130 H N 2.587 121.665 119.070 0.013 0.000 2.426 130 H HA -0.124 4.433 4.556 0.002 0.000 0.298 130 H C 1.376 176.704 175.328 0.001 0.000 1.107 130 H CA 2.282 58.339 56.048 0.016 0.000 1.298 130 H CB 0.041 29.810 29.762 0.010 0.000 1.377 130 H HN 0.214 nan 8.280 nan 0.000 0.519 131 V N -1.147 118.821 119.914 0.089 0.000 2.913 131 V HA -0.119 4.002 4.120 0.002 0.000 0.260 131 V C 2.203 178.253 176.094 -0.073 0.000 1.098 131 V CA 0.986 63.301 62.300 0.025 0.000 1.121 131 V CB -0.512 31.332 31.823 0.035 0.000 0.714 131 V HN 0.206 nan 8.190 nan 0.000 0.487 132 I N -0.416 120.081 120.570 -0.123 0.000 2.729 132 I HA 0.241 4.413 4.170 0.002 0.000 0.256 132 I C 0.684 176.509 176.117 -0.486 0.000 1.115 132 I CA 0.917 62.052 61.300 -0.275 0.000 1.446 132 I CB -0.715 37.133 38.000 -0.254 0.000 1.176 132 I HN 0.381 nan 8.210 nan 0.000 0.446 133 H N 0.856 119.867 119.070 -0.099 0.000 2.970 133 H HA 0.407 4.964 4.556 0.002 0.000 0.315 133 H C 0.156 175.327 175.328 -0.262 0.000 0.992 133 H CA -0.525 55.445 56.048 -0.130 0.000 1.363 133 H CB 1.488 31.202 29.762 -0.081 0.000 1.532 133 H HN -0.044 nan 8.280 nan 0.000 0.514 137 V N 5.430 125.376 119.914 0.052 0.000 2.332 137 V HA -0.259 3.863 4.120 0.002 0.000 0.248 137 V C 2.203 178.299 176.094 0.002 0.000 1.055 137 V CA 2.928 65.240 62.300 0.020 0.000 1.038 137 V CB -0.336 31.467 31.823 -0.033 0.000 0.651 137 V HN 0.716 nan 8.190 nan 0.000 0.450 138 R N -0.431 120.066 120.500 -0.005 0.000 2.105 138 R HA -0.169 4.173 4.340 0.002 0.000 0.239 138 R C 1.948 178.250 176.300 0.002 0.000 1.135 138 R CA 2.003 58.097 56.100 -0.010 0.000 0.967 138 R CB -0.649 29.644 30.300 -0.011 0.000 0.861 138 R HN 0.461 nan 8.270 nan 0.000 0.442 139 E N 1.079 121.287 120.200 0.013 0.000 2.107 139 E HA -0.055 4.296 4.350 0.002 0.000 0.191 139 E C 2.131 178.742 176.600 0.018 0.000 0.982 139 E CA 1.285 57.693 56.400 0.015 0.000 0.809 139 E CB -0.257 29.453 29.700 0.016 0.000 0.756 139 E HN 0.523 nan 8.360 nan 0.000 0.459 140 A N 1.081 123.916 122.820 0.025 0.000 1.877 140 A HA -0.149 4.172 4.320 0.002 0.000 0.216 140 A C 2.609 180.205 177.584 0.020 0.000 1.186 140 A CA 1.602 53.655 52.037 0.028 0.000 0.620 140 A CB -0.722 18.305 19.000 0.045 0.000 0.822 140 A HN 0.137 nan 8.150 nan 0.000 0.443 141 V N -0.068 119.851 119.914 0.008 0.000 2.358 141 V HA -0.239 3.882 4.120 0.002 0.000 0.246 141 V C 2.630 178.729 176.094 0.009 0.000 1.047 141 V CA 2.214 64.513 62.300 -0.002 0.000 1.035 141 V CB -0.829 30.980 31.823 -0.025 0.000 0.658 141 V HN 0.666 nan 8.190 nan 0.000 0.452 142 R N 0.860 121.368 120.500 0.013 0.000 2.096 142 R HA -0.211 4.130 4.340 0.002 0.000 0.240 142 R C 2.576 178.904 176.300 0.046 0.000 1.139 142 R CA 2.187 58.304 56.100 0.029 0.000 0.952 142 R CB -0.356 29.959 30.300 0.025 0.000 0.854 142 R HN 0.693 nan 8.270 nan 0.000 0.436 143 S N -0.268 115.456 115.700 0.039 0.000 2.383 143 S HA -0.084 4.387 4.470 0.002 0.000 0.227 143 S C 0.693 175.338 174.600 0.075 0.000 1.026 143 S CA 0.389 58.618 58.200 0.047 0.000 0.981 143 S CB -0.174 63.038 63.200 0.020 0.000 0.818 143 S HN 0.395 nan 8.310 nan 0.000 0.472 147 H N 2.456 121.529 119.070 0.004 0.000 2.357 147 H HA 0.326 4.885 4.556 0.004 0.000 0.301 147 H C 2.166 177.480 175.328 -0.023 0.000 1.082 147 H CA 2.151 58.201 56.048 0.004 0.000 1.342 147 H CB -0.495 29.272 29.762 0.008 0.000 1.389 147 H HN 0.421 nan 8.280 nan 0.000 0.511 148 A N 0.276 123.045 122.820 -0.085 0.000 1.978 148 A HA -0.101 4.221 4.320 0.002 0.000 0.220 148 A C 2.565 180.063 177.584 -0.143 0.000 1.170 148 A CA 1.618 53.560 52.037 -0.157 0.000 0.636 148 A CB -0.702 18.231 19.000 -0.112 0.000 0.810 148 A HN 0.458 nan 8.150 nan 0.000 0.448 149 L N -1.456 119.645 121.223 -0.204 0.000 2.145 149 L HA -0.049 4.292 4.340 0.002 0.000 0.201 149 L C 2.489 179.354 176.870 -0.008 0.000 1.075 149 L CA 1.036 55.724 54.840 -0.254 0.000 0.773 149 L CB -0.562 40.953 42.059 -0.907 0.000 0.936 149 L HN 0.373 nan 8.230 nan 0.000 0.451 150 E N 0.671 120.860 120.200 -0.019 0.000 2.153 150 E HA -0.235 4.116 4.350 0.002 0.000 0.194 150 E C 2.140 178.804 176.600 0.108 0.000 0.988 150 E CA 1.091 57.572 56.400 0.135 0.000 0.811 150 E CB -0.071 29.757 29.700 0.212 0.000 0.746 150 E HN 0.471 nan 8.360 nan 0.000 0.466 151 R N 1.491 122.014 120.500 0.039 0.000 2.237 151 R HA -0.077 4.264 4.340 0.002 0.000 0.219 151 R C 1.838 178.136 176.300 -0.003 0.000 1.080 151 R CA 1.222 57.317 56.100 -0.009 0.000 0.995 151 R CB -0.669 29.519 30.300 -0.187 0.000 0.875 151 R HN 0.289 nan 8.270 nan 0.000 0.462 152 I N -3.319 117.264 120.570 0.022 0.000 3.889 152 I HA 0.558 4.729 4.170 0.002 0.000 0.332 152 I C 0.446 176.536 176.117 -0.045 0.000 1.493 152 I CA -0.028 61.273 61.300 0.003 0.000 1.158 152 I CB 0.992 39.006 38.000 0.024 0.000 1.117 152 I HN 0.232 nan 8.210 nan 0.000 0.411 153 G N 1.058 109.856 108.800 -0.003 0.000 2.157 153 G HA2 -0.270 3.691 3.960 0.002 0.000 0.239 153 G HA3 -0.270 3.691 3.960 0.002 0.000 0.239 153 G C -0.023 174.844 174.900 -0.056 0.000 0.982 153 G CA -0.428 44.650 45.100 -0.038 0.000 0.650 153 G HN 0.381 nan 8.290 nan 0.000 0.527 154 F N 1.376 121.332 119.950 0.009 0.000 2.506 154 F HA 0.487 5.014 4.527 0.000 0.000 0.351 154 F C 1.268 177.206 175.800 0.229 0.000 1.136 154 F CA 0.217 58.252 58.000 0.057 0.000 1.298 154 F CB 0.744 39.651 39.000 -0.155 0.000 1.145 154 F HN -0.133 nan 8.300 nan 0.000 0.593 155 K N 0.000 120.723 120.400 0.538 0.000 2.780 155 K HA 0.000 4.321 4.320 0.002 0.000 0.191 155 K CA 0.000 56.513 56.287 0.377 0.000 0.838 155 K CB 0.000 32.614 32.500 0.190 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543