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 2ce3_1_A DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.586 174.600 -0.024 0.000 1.055 15 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 15 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 16 L N 1.820 123.020 121.223 -0.037 0.000 2.017 16 L HA 0.058 4.597 4.340 0.331 0.000 0.208 16 L C 2.467 179.280 176.870 -0.095 0.000 1.073 16 L CA 2.958 57.760 54.840 -0.063 0.000 0.745 16 L CB -1.302 40.718 42.059 -0.066 0.000 0.894 16 L HN 0.983 nan 8.230 nan 0.000 0.432 17 T N -0.315 114.188 114.554 -0.086 0.000 2.635 17 T HA -0.221 4.328 4.350 0.331 0.000 0.267 17 T C 1.521 176.168 174.700 -0.088 0.000 1.040 17 T CA 1.762 63.788 62.100 -0.124 0.000 1.156 17 T CB -0.516 68.344 68.868 -0.013 0.000 0.863 17 T HN 0.420 nan 8.240 nan 0.000 0.430 18 D N 0.587 121.004 120.400 0.029 0.000 2.084 18 D HA -0.063 4.776 4.640 0.331 0.000 0.194 18 D C 2.445 178.759 176.300 0.024 0.000 0.990 18 D CA 1.072 55.124 54.000 0.085 0.000 0.826 18 D CB -0.749 40.086 40.800 0.059 0.000 0.971 18 D HN 0.220 nan 8.370 nan 0.000 0.453 19 S N -0.278 115.408 115.700 -0.023 0.000 2.372 19 S HA -0.179 4.490 4.470 0.331 0.000 0.227 19 S C 2.175 176.730 174.600 -0.075 0.000 1.044 19 S CA 1.179 59.355 58.200 -0.039 0.000 1.050 19 S CB -0.362 62.809 63.200 -0.049 0.000 0.901 19 S HN 0.057 nan 8.310 nan 0.000 0.447 20 V N 0.311 120.130 119.914 -0.159 0.000 2.255 20 V HA -0.207 4.112 4.120 0.331 0.000 0.247 20 V C 1.932 177.869 176.094 -0.262 0.000 1.051 20 V CA 2.149 64.291 62.300 -0.265 0.000 1.018 20 V CB -0.912 30.656 31.823 -0.425 0.000 0.641 20 V HN 0.611 nan 8.190 nan 0.000 0.445 21 Y N 0.297 120.513 120.300 -0.140 0.000 2.145 21 Y HA -0.271 4.435 4.550 0.259 0.000 0.286 21 Y C 2.738 178.598 175.900 -0.067 0.000 1.145 21 Y CA 1.885 59.900 58.100 -0.141 0.000 1.148 21 Y CB -0.184 38.199 38.460 -0.128 0.000 0.981 21 Y HN 0.319 nan 8.280 nan 0.000 0.507 22 E N 0.762 121.023 120.200 0.102 0.000 2.058 22 E HA -0.256 4.293 4.350 0.331 0.000 0.194 22 E C 2.242 178.862 176.600 0.034 0.000 0.997 22 E CA 1.148 57.584 56.400 0.060 0.000 0.801 22 E CB -0.117 29.604 29.700 0.036 0.000 0.746 22 E HN 0.383 nan 8.360 nan 0.000 0.450 23 R N 0.027 120.527 120.500 0.001 0.000 2.120 23 R HA -0.096 4.443 4.340 0.331 0.000 0.234 23 R C 2.559 178.861 176.300 0.002 0.000 1.123 23 R CA 1.053 57.146 56.100 -0.012 0.000 0.975 23 R CB -0.226 30.048 30.300 -0.043 0.000 0.866 23 R HN 0.342 nan 8.270 nan 0.000 0.446 24 L N 0.184 121.412 121.223 0.009 0.000 2.156 24 L HA -0.144 4.394 4.340 0.331 0.000 0.208 24 L C 2.259 179.186 176.870 0.094 0.000 1.095 24 L CA 0.296 55.165 54.840 0.048 0.000 0.770 24 L CB -0.229 41.863 42.059 0.055 0.000 0.914 24 L HN 0.154 nan 8.230 nan 0.000 0.439 25 L N -0.569 120.710 121.223 0.093 0.000 2.083 25 L HA -0.179 4.360 4.340 0.331 0.000 0.209 25 L C 2.486 179.395 176.870 0.066 0.000 1.083 25 L CA 1.666 56.561 54.840 0.090 0.000 0.752 25 L CB -0.403 41.703 42.059 0.078 0.000 0.899 25 L HN 0.078 nan 8.230 nan 0.000 0.433 26 S N -0.693 115.035 115.700 0.048 0.000 2.481 26 S HA -0.047 4.621 4.470 0.331 0.000 0.231 26 S C 1.426 176.049 174.600 0.038 0.000 0.996 26 S CA 0.602 58.824 58.200 0.036 0.000 0.942 26 S CB -0.213 63.001 63.200 0.023 0.000 0.768 26 S HN 0.466 nan 8.310 nan 0.000 0.520 27 E N 1.077 121.305 120.200 0.047 0.000 2.479 27 E HA 0.100 4.649 4.350 0.331 0.000 0.193 27 E C -0.093 176.549 176.600 0.070 0.000 1.049 27 E CA -0.036 56.395 56.400 0.051 0.000 0.870 27 E CB 0.005 29.735 29.700 0.049 0.000 0.944 27 E HN 0.392 nan 8.360 nan 0.000 0.492 28 R N 0.129 120.675 120.500 0.077 0.000 3.332 28 R HA -0.175 4.364 4.340 0.331 0.000 0.263 28 R C -0.273 176.103 176.300 0.126 0.000 1.053 28 R CA 0.563 56.716 56.100 0.090 0.000 0.705 28 R CB -2.892 27.452 30.300 0.072 0.000 1.166 28 R HN 0.182 nan 8.270 nan 0.000 0.427 29 I N 1.856 122.525 120.570 0.165 0.000 2.418 29 I HA 0.514 4.883 4.170 0.331 0.000 0.287 29 I C 0.790 177.107 176.117 0.332 0.000 1.008 29 I CA -1.084 60.373 61.300 0.261 0.000 1.104 29 I CB 1.559 39.734 38.000 0.293 0.000 1.264 29 I HN 0.171 nan 8.210 nan 0.000 0.438 30 I N 1.574 122.353 120.570 0.348 0.000 3.002 30 I HA 0.668 5.037 4.170 0.331 0.000 0.310 30 I C -1.626 174.755 176.117 0.440 0.000 1.087 30 I CA -0.766 60.752 61.300 0.364 0.000 1.017 30 I CB 2.551 40.665 38.000 0.190 0.000 1.226 30 I HN 0.214 nan 8.210 nan 0.000 0.443 31 F N 3.147 123.148 119.950 0.085 0.000 2.556 31 F HA 0.604 5.188 4.527 0.095 0.000 0.314 31 F C -0.892 174.915 175.800 0.012 0.000 1.106 31 F CA -0.756 57.295 58.000 0.085 0.000 0.911 31 F CB 2.249 41.270 39.000 0.036 0.000 1.190 31 F HN 0.350 nan 8.300 nan 0.000 0.448 32 L N 3.191 124.499 121.223 0.141 0.000 2.324 32 L HA 0.699 5.238 4.340 0.331 0.000 0.274 32 L C 0.092 177.031 176.870 0.115 0.000 1.012 32 L CA 0.173 55.073 54.840 0.099 0.000 0.859 32 L CB 1.008 43.109 42.059 0.071 0.000 1.224 32 L HN 0.680 nan 8.230 nan 0.000 0.429 33 G N 1.901 110.774 108.800 0.123 0.000 3.596 33 G HA2 0.366 4.524 3.960 0.331 0.000 0.274 33 G HA3 0.366 4.524 3.960 0.331 0.000 0.274 33 G C 0.004 174.960 174.900 0.094 0.000 1.007 33 G CA 0.583 45.773 45.100 0.150 0.000 0.825 33 G HN 0.701 nan 8.290 nan 0.000 0.508 34 S N -0.605 115.134 115.700 0.064 0.000 2.840 34 S HA 0.572 5.241 4.470 0.331 0.000 0.307 34 S C -0.468 174.158 174.600 0.044 0.000 1.180 34 S CA -0.815 57.414 58.200 0.047 0.000 0.846 34 S CB 1.304 64.524 63.200 0.034 0.000 1.233 34 S HN 0.330 nan 8.310 nan 0.000 0.548 35 E N 0.496 120.717 120.200 0.035 0.000 2.384 35 E HA 0.363 4.912 4.350 0.331 0.000 0.266 35 E C -0.784 175.839 176.600 0.038 0.000 1.012 35 E CA -0.906 55.515 56.400 0.036 0.000 0.901 35 E CB 0.457 30.174 29.700 0.028 0.000 0.967 35 E HN 0.394 nan 8.360 nan 0.000 0.435 36 V N 4.632 124.573 119.914 0.046 0.000 2.403 36 V HA 0.032 4.351 4.120 0.331 0.000 0.265 36 V C -0.157 175.961 176.094 0.040 0.000 1.034 36 V CA -0.095 62.234 62.300 0.047 0.000 1.036 36 V CB -1.399 30.459 31.823 0.059 0.000 1.032 36 V HN 0.760 nan 8.190 nan 0.000 0.478 37 N N 2.531 121.251 118.700 0.033 0.000 2.653 37 N HA 0.426 5.365 4.740 0.331 0.000 0.294 37 N C 0.466 175.992 175.510 0.028 0.000 1.305 37 N CA -0.974 52.093 53.050 0.028 0.000 0.827 37 N CB 0.631 39.131 38.487 0.022 0.000 1.415 37 N HN 0.137 nan 8.380 nan 0.000 0.546 38 D N -0.280 120.135 120.400 0.024 0.000 2.106 38 D HA -0.203 4.636 4.640 0.331 0.000 0.191 38 D C 1.399 177.712 176.300 0.021 0.000 0.997 38 D CA 1.544 55.558 54.000 0.023 0.000 0.834 38 D CB -0.142 40.669 40.800 0.019 0.000 0.956 38 D HN 0.746 nan 8.370 nan 0.000 0.448 39 E N 0.408 120.618 120.200 0.017 0.000 2.038 39 E HA -0.155 4.394 4.350 0.331 0.000 0.195 39 E C 2.118 178.726 176.600 0.014 0.000 1.000 39 E CA 0.833 57.242 56.400 0.014 0.000 0.803 39 E CB -0.349 29.358 29.700 0.011 0.000 0.750 39 E HN 0.143 nan 8.360 nan 0.000 0.448 40 I N 0.800 121.380 120.570 0.016 0.000 2.264 40 I HA -0.239 4.130 4.170 0.331 0.000 0.248 40 I C 2.315 178.446 176.117 0.023 0.000 1.111 40 I CA 1.519 62.829 61.300 0.016 0.000 1.382 40 I CB -1.660 36.352 38.000 0.020 0.000 1.060 40 I HN 0.225 nan 8.210 nan 0.000 0.418 41 A N 0.777 123.616 122.820 0.031 0.000 1.930 41 A HA -0.176 4.343 4.320 0.331 0.000 0.217 41 A C 2.088 179.691 177.584 0.031 0.000 1.175 41 A CA 1.432 53.492 52.037 0.038 0.000 0.627 41 A CB -0.588 18.439 19.000 0.044 0.000 0.815 41 A HN 0.383 nan 8.150 nan 0.000 0.443 42 N N 0.198 118.913 118.700 0.024 0.000 2.069 42 N HA -0.170 4.769 4.740 0.331 0.000 0.191 42 N C 1.812 177.332 175.510 0.018 0.000 1.031 42 N CA 1.668 54.730 53.050 0.020 0.000 0.852 42 N CB -0.449 38.048 38.487 0.016 0.000 1.018 42 N HN 0.542 nan 8.380 nan 0.000 0.423 43 R N -0.062 120.446 120.500 0.014 0.000 2.096 43 R HA -0.048 4.490 4.340 0.331 0.000 0.235 43 R C 1.990 178.298 176.300 0.014 0.000 1.127 43 R CA 0.737 56.843 56.100 0.009 0.000 0.968 43 R CB -0.352 29.946 30.300 -0.002 0.000 0.861 43 R HN 0.135 nan 8.270 nan 0.000 0.440 44 L N 0.108 121.343 121.223 0.021 0.000 2.095 44 L HA -0.073 4.466 4.340 0.331 0.000 0.204 44 L C 2.014 178.905 176.870 0.035 0.000 1.080 44 L CA 1.440 56.299 54.840 0.032 0.000 0.759 44 L CB -0.255 41.828 42.059 0.041 0.000 0.914 44 L HN 0.192 nan 8.230 nan 0.000 0.439 45 C N -0.548 118.772 119.300 0.033 0.000 2.432 45 C HA -0.135 4.524 4.460 0.331 0.000 0.277 45 C C 2.981 177.985 174.990 0.023 0.000 1.249 45 C CA 0.585 59.620 59.018 0.029 0.000 1.725 45 C CB -1.617 26.139 27.740 0.027 0.000 2.028 45 C HN 0.687 nan 8.230 nan 0.000 0.477 46 A N 0.364 123.196 122.820 0.021 0.000 1.903 46 A HA -0.322 4.196 4.320 0.331 0.000 0.219 46 A C 2.070 179.667 177.584 0.023 0.000 1.191 46 A CA 2.252 54.301 52.037 0.019 0.000 0.638 46 A CB -0.757 18.253 19.000 0.017 0.000 0.823 46 A HN 0.777 nan 8.150 nan 0.000 0.451 47 Q N -0.787 119.029 119.800 0.028 0.000 2.016 47 Q HA -0.097 4.442 4.340 0.331 0.000 0.200 47 Q C 2.136 178.159 176.000 0.037 0.000 0.978 47 Q CA 1.523 57.347 55.803 0.035 0.000 0.833 47 Q CB -0.349 28.415 28.738 0.043 0.000 0.895 47 Q HN 0.743 nan 8.270 nan 0.000 0.427 48 I N 0.893 121.485 120.570 0.037 0.000 2.145 48 I HA -0.355 4.014 4.170 0.331 0.000 0.244 48 I C 2.243 178.374 176.117 0.023 0.000 1.075 48 I CA 1.331 62.651 61.300 0.032 0.000 1.332 48 I CB -0.371 37.645 38.000 0.027 0.000 1.033 48 I HN 0.222 nan 8.210 nan 0.000 0.410 49 L N -0.305 120.929 121.223 0.019 0.000 2.079 49 L HA -0.236 4.303 4.340 0.331 0.000 0.210 49 L C 2.572 179.452 176.870 0.017 0.000 1.081 49 L CA 1.012 55.861 54.840 0.014 0.000 0.752 49 L CB -0.544 41.523 42.059 0.012 0.000 0.896 49 L HN 0.325 nan 8.230 nan 0.000 0.433 50 L N -0.627 120.608 121.223 0.021 0.000 2.027 50 L HA -0.201 4.337 4.340 0.331 0.000 0.206 50 L C 2.287 179.171 176.870 0.024 0.000 1.074 50 L CA 1.703 56.556 54.840 0.022 0.000 0.745 50 L CB -0.396 41.678 42.059 0.025 0.000 0.898 50 L HN 0.035 nan 8.230 nan 0.000 0.433 51 L N -0.004 121.236 121.223 0.030 0.000 2.027 51 L HA -0.067 4.471 4.340 0.331 0.000 0.206 51 L C 2.740 179.626 176.870 0.026 0.000 1.074 51 L CA 1.956 56.815 54.840 0.033 0.000 0.745 51 L CB -1.800 40.285 42.059 0.043 0.000 0.898 51 L HN 0.377 nan 8.230 nan 0.000 0.433 52 A N -0.502 122.331 122.820 0.022 0.000 1.873 52 A HA -0.247 4.271 4.320 0.331 0.000 0.218 52 A C 2.466 180.059 177.584 0.014 0.000 1.193 52 A CA 2.255 54.301 52.037 0.015 0.000 0.629 52 A CB -1.064 17.942 19.000 0.010 0.000 0.826 52 A HN 0.421 nan 8.150 nan 0.000 0.447 53 A N -0.739 122.089 122.820 0.013 0.000 1.978 53 A HA -0.191 4.328 4.320 0.331 0.000 0.220 53 A C 1.936 179.528 177.584 0.013 0.000 1.170 53 A CA 1.777 53.821 52.037 0.012 0.000 0.636 53 A CB -0.475 18.532 19.000 0.012 0.000 0.810 53 A HN 0.688 nan 8.150 nan 0.000 0.448 54 E N -1.328 118.882 120.200 0.017 0.000 2.112 54 E HA -0.060 4.489 4.350 0.331 0.000 0.190 54 E C -0.334 176.276 176.600 0.017 0.000 0.979 54 E CA 0.854 57.264 56.400 0.017 0.000 0.814 54 E CB 0.227 29.939 29.700 0.021 0.000 0.762 54 E HN 0.466 nan 8.360 nan 0.000 0.460 55 D N -1.896 118.515 120.400 0.018 0.000 2.548 55 D HA 0.176 5.015 4.640 0.331 0.000 0.214 55 D C -0.373 175.937 176.300 0.016 0.000 1.345 55 D CA -0.096 53.914 54.000 0.017 0.000 0.945 55 D CB 1.345 42.157 40.800 0.019 0.000 1.499 55 D HN -0.015 nan 8.370 nan 0.000 0.579 56 A N 2.259 125.087 122.820 0.013 0.000 2.121 56 A HA -0.059 4.459 4.320 0.331 0.000 0.218 56 A C 1.775 179.366 177.584 0.012 0.000 1.154 56 A CA 1.805 53.849 52.037 0.011 0.000 0.679 56 A CB -0.038 18.966 19.000 0.008 0.000 0.795 56 A HN 0.485 nan 8.150 nan 0.000 0.458 57 S N -1.574 114.134 115.700 0.014 0.000 2.497 57 S HA 0.200 4.869 4.470 0.331 0.000 0.218 57 S C 0.728 175.339 174.600 0.019 0.000 1.023 57 S CA 0.069 58.277 58.200 0.014 0.000 0.913 57 S CB -0.110 63.098 63.200 0.013 0.000 0.800 57 S HN 0.294 nan 8.310 nan 0.000 0.505 58 K N 2.367 122.781 120.400 0.022 0.000 2.218 58 K HA 0.312 4.831 4.320 0.331 0.000 0.276 58 K C -0.918 175.703 176.600 0.034 0.000 1.022 58 K CA -0.379 55.925 56.287 0.028 0.000 0.946 58 K CB 0.468 32.985 32.500 0.029 0.000 1.000 58 K HN 0.092 nan 8.250 nan 0.000 0.468 59 D N 1.973 122.398 120.400 0.042 0.000 2.382 59 D HA 0.141 4.980 4.640 0.331 0.000 0.240 59 D C -0.155 176.182 176.300 0.061 0.000 1.146 59 D CA 0.328 54.360 54.000 0.052 0.000 0.897 59 D CB 0.476 41.316 40.800 0.067 0.000 1.197 59 D HN 0.350 nan 8.370 nan 0.000 0.432 60 I N 0.839 121.448 120.570 0.064 0.000 2.433 60 I HA 0.159 4.528 4.170 0.331 0.000 0.292 60 I C -0.181 175.994 176.117 0.096 0.000 1.001 60 I CA -0.498 60.847 61.300 0.075 0.000 1.119 60 I CB 1.632 39.669 38.000 0.061 0.000 1.289 60 I HN 0.048 nan 8.210 nan 0.000 0.438 61 S N 6.589 122.358 115.700 0.114 0.000 2.442 61 S HA 0.535 5.204 4.470 0.331 0.000 0.297 61 S C -0.685 173.958 174.600 0.071 0.000 1.131 61 S CA -0.445 57.823 58.200 0.114 0.000 1.092 61 S CB 1.351 64.595 63.200 0.072 0.000 0.998 61 S HN 0.362 nan 8.310 nan 0.000 0.478 62 L N 4.728 125.961 121.223 0.018 0.000 2.316 62 L HA 0.520 5.059 4.340 0.331 0.000 0.280 62 L C -1.749 175.026 176.870 -0.158 0.000 1.006 62 L CA -0.478 54.356 54.840 -0.009 0.000 0.836 62 L CB 0.200 42.271 42.059 0.019 0.000 1.221 62 L HN 0.580 nan 8.230 nan 0.000 0.418 63 Y N 5.595 125.748 120.300 -0.244 0.000 2.327 63 Y HA 0.526 5.268 4.550 0.320 0.000 0.336 63 Y C 0.115 175.830 175.900 -0.310 0.000 1.035 63 Y CA -0.174 57.679 58.100 -0.411 0.000 1.165 63 Y CB 1.098 38.929 38.460 -1.048 0.000 1.181 63 Y HN 0.426 nan 8.280 nan 0.000 0.494 64 I N 3.770 124.331 120.570 -0.015 0.000 2.389 64 I HA 0.262 4.631 4.170 0.331 0.000 0.288 64 I C -0.590 175.556 176.117 0.047 0.000 0.999 64 I CA -0.591 60.719 61.300 0.017 0.000 1.129 64 I CB 1.386 39.399 38.000 0.023 0.000 1.288 64 I HN 0.566 nan 8.210 nan 0.000 0.444 65 N N 4.479 123.218 118.700 0.065 0.000 2.675 65 N HA 0.321 5.260 4.740 0.331 0.000 0.254 65 N C -1.669 173.886 175.510 0.075 0.000 1.224 65 N CA -0.165 52.933 53.050 0.079 0.000 0.777 65 N CB 1.298 39.849 38.487 0.106 0.000 1.256 65 N HN 0.517 nan 8.380 nan 0.000 0.531 66 S N 2.467 118.202 115.700 0.058 0.000 2.543 66 S HA 0.533 5.202 4.470 0.331 0.000 0.271 66 S C -2.512 172.113 174.600 0.041 0.000 1.148 66 S CA -1.053 57.179 58.200 0.053 0.000 0.914 66 S CB 1.521 64.757 63.200 0.059 0.000 1.096 66 S HN 0.340 nan 8.310 nan 0.000 0.471 67 P HA 0.275 nan 4.420 nan 0.000 0.253 67 P C 0.961 178.282 177.300 0.034 0.000 1.260 67 P CA 0.971 64.082 63.100 0.019 0.000 0.800 67 P CB -0.346 31.355 31.700 0.002 0.000 1.162 68 G N -0.678 108.153 108.800 0.052 0.000 2.513 68 G HA2 0.192 4.351 3.960 0.331 0.000 0.227 68 G HA3 0.192 4.351 3.960 0.331 0.000 0.227 68 G C 0.053 174.992 174.900 0.064 0.000 1.176 68 G CA -0.053 45.089 45.100 0.071 0.000 0.967 68 G HN 0.675 nan 8.290 nan 0.000 0.587 69 G N -1.656 107.188 108.800 0.073 0.000 2.240 69 G HA2 0.488 4.646 3.960 0.331 0.000 0.199 69 G HA3 0.488 4.646 3.960 0.331 0.000 0.199 69 G C 0.345 175.285 174.900 0.067 0.000 1.342 69 G CA 1.082 46.220 45.100 0.064 0.000 1.145 69 G HN 2.408 nan 8.290 nan 0.000 0.477 70 S N 0.067 115.799 115.700 0.054 0.000 2.533 70 S HA 0.358 5.026 4.470 0.331 0.000 0.282 70 S C 1.875 176.497 174.600 0.037 0.000 1.304 70 S CA 0.196 58.430 58.200 0.056 0.000 1.063 70 S CB 0.060 63.287 63.200 0.045 0.000 0.881 70 S HN 0.617 nan 8.310 nan 0.000 0.493 71 I N 4.181 124.774 120.570 0.038 0.000 2.163 71 I HA -0.184 4.184 4.170 0.331 0.000 0.240 71 I C 2.730 178.813 176.117 -0.057 0.000 1.081 71 I CA 1.419 62.685 61.300 -0.058 0.000 1.353 71 I CB -0.900 37.028 38.000 -0.121 0.000 1.054 71 I HN 0.865 nan 8.210 nan 0.000 0.407 72 S N 1.833 117.531 115.700 -0.004 0.000 2.372 72 S HA -0.277 4.392 4.470 0.331 0.000 0.227 72 S C 2.268 176.879 174.600 0.017 0.000 1.044 72 S CA 1.263 59.466 58.200 0.005 0.000 1.050 72 S CB -0.947 62.270 63.200 0.029 0.000 0.901 72 S HN 0.460 nan 8.310 nan 0.000 0.447 73 A N 2.273 125.109 122.820 0.027 0.000 1.865 73 A HA 0.168 4.686 4.320 0.331 0.000 0.217 73 A C 2.510 180.124 177.584 0.051 0.000 1.191 73 A CA 1.754 53.814 52.037 0.038 0.000 0.623 73 A CB -1.856 17.167 19.000 0.038 0.000 0.826 73 A HN 0.694 nan 8.150 nan 0.000 0.444 74 G N -1.318 107.508 108.800 0.043 0.000 2.450 74 G HA2 -0.214 3.945 3.960 0.331 0.000 0.220 74 G HA3 -0.214 3.945 3.960 0.331 0.000 0.220 74 G C 1.453 176.423 174.900 0.117 0.000 1.130 74 G CA 1.588 46.732 45.100 0.074 0.000 0.760 74 G HN 0.404 nan 8.290 nan 0.000 0.557 75 M N 0.914 120.547 119.600 0.055 0.000 2.334 75 M HA 0.396 5.075 4.480 0.331 0.000 0.266 75 M C 2.692 179.092 176.300 0.166 0.000 1.082 75 M CA 0.857 56.230 55.300 0.120 0.000 1.141 75 M CB -0.380 32.227 32.600 0.012 0.000 1.380 75 M HN 0.220 nan 8.290 nan 0.000 0.440 76 A N 0.571 123.449 122.820 0.097 0.000 1.873 76 A HA -0.206 4.313 4.320 0.331 0.000 0.218 76 A C 2.148 179.785 177.584 0.089 0.000 1.193 76 A CA 2.196 54.279 52.037 0.076 0.000 0.629 76 A CB -1.171 17.861 19.000 0.053 0.000 0.826 76 A HN 0.539 nan 8.150 nan 0.000 0.447 77 I N -2.018 118.623 120.570 0.117 0.000 2.127 77 I HA -0.297 4.072 4.170 0.331 0.000 0.241 77 I C 2.535 178.751 176.117 0.165 0.000 1.075 77 I CA 2.138 63.513 61.300 0.125 0.000 1.334 77 I CB -0.739 37.344 38.000 0.138 0.000 1.040 77 I HN 0.545 nan 8.210 nan 0.000 0.405 78 Y N 2.381 122.772 120.300 0.152 0.000 2.114 78 Y HA -0.341 4.406 4.550 0.328 0.000 0.282 78 Y C 2.157 178.137 175.900 0.133 0.000 1.165 78 Y CA 1.915 60.131 58.100 0.193 0.000 1.148 78 Y CB -0.611 38.096 38.460 0.412 0.000 0.972 78 Y HN 0.213 nan 8.280 nan 0.000 0.504 79 D N -0.740 119.586 120.400 -0.124 0.000 2.149 79 D HA -0.158 4.681 4.640 0.331 0.000 0.198 79 D C 2.146 178.346 176.300 -0.168 0.000 0.990 79 D CA 2.044 55.914 54.000 -0.217 0.000 0.839 79 D CB -0.477 40.294 40.800 -0.047 0.000 0.948 79 D HN 0.440 nan 8.370 nan 0.000 0.460 80 T N 0.594 115.102 114.554 -0.077 0.000 2.777 80 T HA -0.085 4.464 4.350 0.331 0.000 0.266 80 T C 2.139 176.798 174.700 -0.067 0.000 1.040 80 T CA 0.779 62.849 62.100 -0.050 0.000 1.141 80 T CB -0.125 68.739 68.868 -0.007 0.000 0.868 80 T HN 0.154 nan 8.240 nan 0.000 0.444 81 M N 0.766 120.321 119.600 -0.075 0.000 2.082 81 M HA -0.138 4.541 4.480 0.331 0.000 0.258 81 M C 2.462 178.691 176.300 -0.119 0.000 1.069 81 M CA 1.514 56.773 55.300 -0.070 0.000 1.102 81 M CB -0.826 31.761 32.600 -0.022 0.000 1.336 81 M HN 0.104 nan 8.290 nan 0.000 0.404 82 V N 0.546 120.314 119.914 -0.243 0.000 2.343 82 V HA -0.263 4.056 4.120 0.331 0.000 0.247 82 V C 2.279 178.306 176.094 -0.111 0.000 1.051 82 V CA 1.638 63.818 62.300 -0.200 0.000 1.036 82 V CB -0.677 30.962 31.823 -0.306 0.000 0.654 82 V HN 0.486 nan 8.190 nan 0.000 0.451 83 L N 0.352 121.512 121.223 -0.105 0.000 2.081 83 L HA -0.071 4.467 4.340 0.331 0.000 0.212 83 L C 1.567 178.414 176.870 -0.038 0.000 1.080 83 L CA 1.073 55.878 54.840 -0.059 0.000 0.754 83 L CB -0.354 41.677 42.059 -0.048 0.000 0.893 83 L HN 0.389 nan 8.230 nan 0.000 0.433 84 A N -0.179 122.620 122.820 -0.036 0.000 2.492 84 A HA 0.199 4.718 4.320 0.331 0.000 0.254 84 A C -1.580 175.994 177.584 -0.016 0.000 1.091 84 A CA -1.030 50.996 52.037 -0.019 0.000 0.768 84 A CB -0.032 18.961 19.000 -0.011 0.000 1.028 84 A HN 0.179 nan 8.150 nan 0.000 0.498 85 P HA -0.089 nan 4.420 nan 0.000 0.214 85 P C 0.748 178.046 177.300 -0.003 0.000 1.163 85 P CA 1.206 64.302 63.100 -0.005 0.000 0.883 85 P CB -0.457 31.242 31.700 -0.001 0.000 0.788 86 C N -0.141 119.161 119.300 0.003 0.000 2.727 86 C HA 0.252 4.911 4.460 0.331 0.000 0.401 86 C C 0.534 175.527 174.990 0.005 0.000 1.294 86 C CA -1.450 57.573 59.018 0.008 0.000 2.134 86 C CB -0.838 26.911 27.740 0.016 0.000 2.724 86 C HN 0.159 nan 8.230 nan 0.000 0.677 87 D N 1.220 121.626 120.400 0.009 0.000 2.443 87 D HA 0.317 5.156 4.640 0.331 0.000 0.239 87 D C 0.178 176.486 176.300 0.013 0.000 1.136 87 D CA 0.263 54.265 54.000 0.005 0.000 0.879 87 D CB 0.441 41.247 40.800 0.011 0.000 1.195 87 D HN 0.443 nan 8.370 nan 0.000 0.443 88 I N 1.613 122.181 120.570 -0.002 0.000 2.382 88 I HA 0.336 4.705 4.170 0.331 0.000 0.285 88 I C 0.204 176.318 176.117 -0.006 0.000 1.007 88 I CA -0.910 60.394 61.300 0.007 0.000 1.142 88 I CB 0.651 38.647 38.000 -0.007 0.000 1.289 88 I HN 0.221 nan 8.210 nan 0.000 0.453 89 A N 5.432 128.281 122.820 0.047 0.000 2.362 89 A HA 0.592 5.111 4.320 0.331 0.000 0.276 89 A C 0.580 178.166 177.584 0.003 0.000 1.153 89 A CA -0.236 51.828 52.037 0.044 0.000 0.813 89 A CB 0.091 19.223 19.000 0.219 0.000 1.081 89 A HN 0.771 nan 8.150 nan 0.000 0.507 90 T N -0.011 114.457 114.554 -0.143 0.000 2.859 90 T HA 0.661 5.210 4.350 0.331 0.000 0.281 90 T C -0.852 173.703 174.700 -0.242 0.000 1.005 90 T CA -0.347 61.679 62.100 -0.125 0.000 1.025 90 T CB 0.722 69.510 68.868 -0.133 0.000 0.977 90 T HN 0.406 nan 8.240 nan 0.000 0.458 91 Y N 0.590 120.759 120.300 -0.218 0.000 2.329 91 Y HA 0.559 5.306 4.550 0.330 0.000 0.328 91 Y C 0.312 176.159 175.900 -0.089 0.000 0.992 91 Y CA -1.342 56.642 58.100 -0.193 0.000 1.151 91 Y CB 1.686 39.794 38.460 -0.588 0.000 1.150 91 Y HN 1.017 nan 8.280 nan 0.000 0.450 92 A N 4.864 127.744 122.820 0.101 0.000 2.410 92 A HA 0.234 4.753 4.320 0.331 0.000 0.292 92 A C 0.750 178.417 177.584 0.139 0.000 1.232 92 A CA -0.163 51.926 52.037 0.086 0.000 0.893 92 A CB 0.241 19.270 19.000 0.049 0.000 1.131 92 A HN 1.115 nan 8.150 nan 0.000 0.530 93 M N 2.442 122.125 119.600 0.138 0.000 2.552 93 M HA 0.182 4.861 4.480 0.331 0.000 0.264 93 M C 1.366 177.743 176.300 0.129 0.000 1.159 93 M CA 1.852 57.248 55.300 0.161 0.000 1.176 93 M CB 0.335 33.029 32.600 0.157 0.000 1.327 93 M HN 0.751 nan 8.290 nan 0.000 0.481 94 G N -0.168 108.695 108.800 0.105 0.000 2.522 94 G HA2 0.258 4.417 3.960 0.331 0.000 0.177 94 G HA3 0.258 4.417 3.960 0.331 0.000 0.177 94 G C -0.131 174.816 174.900 0.078 0.000 1.298 94 G CA -0.340 44.817 45.100 0.094 0.000 0.670 94 G HN 0.275 nan 8.290 nan 0.000 0.664 95 M N 1.389 121.025 119.600 0.061 0.000 2.395 95 M HA 0.726 5.404 4.480 0.331 0.000 0.307 95 M C -1.829 174.494 176.300 0.037 0.000 1.091 95 M CA -0.881 54.446 55.300 0.044 0.000 0.919 95 M CB 2.393 35.008 32.600 0.025 0.000 1.662 95 M HN 0.300 nan 8.290 nan 0.000 0.440 96 A N 3.848 126.680 122.820 0.020 0.000 2.545 96 A HA 0.821 5.339 4.320 0.331 0.000 0.300 96 A C -1.113 176.469 177.584 -0.003 0.000 1.252 96 A CA -0.474 51.565 52.037 0.003 0.000 0.753 96 A CB 0.493 19.473 19.000 -0.033 0.000 1.144 96 A HN 0.911 nan 8.150 nan 0.000 0.457 97 A N 1.661 124.499 122.820 0.030 0.000 2.355 97 A HA 0.888 5.407 4.320 0.331 0.000 0.324 97 A C 0.803 178.441 177.584 0.089 0.000 1.117 97 A CA 0.361 52.429 52.037 0.052 0.000 0.785 97 A CB 0.924 19.944 19.000 0.033 0.000 1.254 97 A HN 2.361 nan 8.150 nan 0.000 0.453 98 S N 0.473 116.256 115.700 0.137 0.000 4.112 98 S HA -0.281 4.388 4.470 0.331 0.000 0.602 98 S C 1.594 176.293 174.600 0.166 0.000 1.939 98 S CA 1.901 60.207 58.200 0.177 0.000 4.230 98 S CB -1.100 62.212 63.200 0.187 0.000 0.245 98 S HN 0.961 nan 8.310 nan 0.000 0.530 99 M N 1.846 121.527 119.600 0.135 0.000 2.267 99 M HA 0.005 4.684 4.480 0.331 0.000 0.263 99 M C 2.303 178.720 176.300 0.195 0.000 1.063 99 M CA 2.062 57.453 55.300 0.151 0.000 1.090 99 M CB -2.342 30.309 32.600 0.085 0.000 1.392 99 M HN 0.715 nan 8.290 nan 0.000 0.422 100 G N -0.067 108.812 108.800 0.131 0.000 2.404 100 G HA2 -0.229 3.930 3.960 0.331 0.000 0.215 100 G HA3 -0.229 3.930 3.960 0.331 0.000 0.215 100 G C 1.481 176.431 174.900 0.083 0.000 1.174 100 G CA 0.821 45.979 45.100 0.098 0.000 0.780 100 G HN 0.496 nan 8.290 nan 0.000 0.537 101 E N 0.410 120.652 120.200 0.071 0.000 2.038 101 E HA -0.205 4.343 4.350 0.331 0.000 0.195 101 E C 2.162 178.836 176.600 0.124 0.000 1.000 101 E CA 1.067 57.470 56.400 0.004 0.000 0.803 101 E CB -0.527 29.131 29.700 -0.070 0.000 0.750 101 E HN 0.349 nan 8.360 nan 0.000 0.448 102 F N 1.360 121.361 119.950 0.084 0.000 2.091 102 F HA -0.196 4.526 4.527 0.326 0.000 0.299 102 F C 2.374 178.217 175.800 0.073 0.000 1.103 102 F CA 1.563 59.644 58.000 0.134 0.000 1.228 102 F CB -0.297 38.768 39.000 0.107 0.000 0.984 102 F HN 0.009 nan 8.300 nan 0.000 0.477 103 L N -0.466 120.878 121.223 0.203 0.000 2.141 103 L HA -0.190 4.348 4.340 0.331 0.000 0.209 103 L C 2.367 179.179 176.870 -0.097 0.000 1.094 103 L CA 0.885 55.764 54.840 0.064 0.000 0.763 103 L CB -0.653 41.496 42.059 0.151 0.000 0.908 103 L HN 0.319 nan 8.230 nan 0.000 0.437 104 L N 0.142 121.325 121.223 -0.068 0.000 2.027 104 L HA -0.109 4.429 4.340 0.331 0.000 0.206 104 L C 2.555 179.317 176.870 -0.179 0.000 1.074 104 L CA 1.977 56.757 54.840 -0.099 0.000 0.745 104 L CB -0.566 41.456 42.059 -0.060 0.000 0.898 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 A N -0.626 122.093 122.820 -0.170 0.000 2.121 105 A HA 0.069 4.588 4.320 0.331 0.000 0.218 105 A C 2.280 179.446 177.584 -0.696 0.000 1.154 105 A CA 1.246 53.163 52.037 -0.199 0.000 0.679 105 A CB -0.940 18.117 19.000 0.095 0.000 0.795 105 A HN 0.579 nan 8.150 nan 0.000 0.458 106 A N -0.215 122.047 122.820 -0.930 0.000 2.169 106 A HA 0.432 4.950 4.320 0.331 0.000 0.212 106 A C 1.516 178.720 177.584 -0.633 0.000 1.153 106 A CA 0.675 51.922 52.037 -1.316 0.000 0.756 106 A CB -0.920 17.561 19.000 -0.865 0.000 0.813 106 A HN 0.698 nan 8.150 nan 0.000 0.471 107 G N -0.272 108.283 108.800 -0.408 0.000 2.732 107 G HA2 0.337 4.496 3.960 0.331 0.000 0.244 107 G HA3 0.337 4.496 3.960 0.331 0.000 0.244 107 G C 0.109 174.862 174.900 -0.245 0.000 1.226 107 G CA 0.256 45.201 45.100 -0.258 0.000 0.860 107 G HN 0.239 nan 8.290 nan 0.000 0.583 108 T N 2.078 116.535 114.554 -0.161 0.000 2.867 108 T HA 0.132 4.681 4.350 0.331 0.000 0.297 108 T C 0.601 175.208 174.700 -0.155 0.000 0.989 108 T CA 0.015 62.040 62.100 -0.126 0.000 1.159 108 T CB 0.408 69.232 68.868 -0.073 0.000 0.928 108 T HN 0.430 nan 8.240 nan 0.000 0.538 109 K N 2.308 122.626 120.400 -0.136 0.000 2.511 109 K HA 0.224 4.743 4.320 0.331 0.000 0.280 109 K C 1.450 177.965 176.600 -0.142 0.000 1.008 109 K CA 0.591 56.790 56.287 -0.147 0.000 1.050 109 K CB 0.017 32.455 32.500 -0.103 0.000 0.889 109 K HN 1.001 nan 8.250 nan 0.000 0.484 110 G N 2.629 111.310 108.800 -0.199 0.000 2.234 110 G HA2 -0.278 3.881 3.960 0.331 0.000 0.235 110 G HA3 -0.278 3.881 3.960 0.331 0.000 0.235 110 G C 0.411 175.200 174.900 -0.185 0.000 0.997 110 G CA 0.008 45.016 45.100 -0.153 0.000 0.623 110 G HN 0.579 nan 8.290 nan 0.000 0.514 111 K N 0.176 120.391 120.400 -0.308 0.000 2.676 111 K HA 0.242 4.761 4.320 0.331 0.000 0.205 111 K C 0.375 176.575 176.600 -0.667 0.000 1.084 111 K CA -0.458 55.563 56.287 -0.444 0.000 1.057 111 K CB 0.970 33.406 32.500 -0.107 0.000 0.791 111 K HN 0.232 nan 8.250 nan 0.000 0.484 112 R N 0.937 121.037 120.500 -0.667 0.000 2.229 112 R HA 0.328 4.867 4.340 0.331 0.000 0.328 112 R C -1.001 174.911 176.300 -0.647 0.000 1.009 112 R CA -0.318 55.460 56.100 -0.537 0.000 0.864 112 R CB 0.569 30.666 30.300 -0.340 0.000 1.085 112 R HN 0.001 nan 8.270 nan 0.000 0.453 113 Y N 0.374 120.475 120.300 -0.332 0.000 2.499 113 Y HA 0.631 5.378 4.550 0.329 0.000 0.347 113 Y C 0.012 175.836 175.900 -0.126 0.000 0.987 113 Y CA -1.146 56.808 58.100 -0.244 0.000 1.044 113 Y CB 2.156 40.360 38.460 -0.428 0.000 1.245 113 Y HN 0.570 nan 8.280 nan 0.000 0.461 114 A N 2.981 125.885 122.820 0.141 0.000 2.350 114 A HA 0.761 5.279 4.320 0.331 0.000 0.324 114 A C -1.134 176.536 177.584 0.144 0.000 1.118 114 A CA -0.774 51.333 52.037 0.117 0.000 0.783 114 A CB 0.833 19.881 19.000 0.079 0.000 1.236 114 A HN 0.791 nan 8.150 nan 0.000 0.457 115 L N 2.440 123.749 121.223 0.143 0.000 2.395 115 L HA 0.238 4.777 4.340 0.331 0.000 0.269 115 L C -1.385 175.521 176.870 0.060 0.000 1.133 115 L CA -1.713 53.203 54.840 0.126 0.000 0.812 115 L CB 1.312 43.464 42.059 0.154 0.000 1.125 115 L HN 0.538 nan 8.230 nan 0.000 0.452 116 P HA -0.163 nan 4.420 nan 0.000 0.218 116 P C 0.257 177.346 177.300 -0.352 0.000 1.146 116 P CA 1.599 64.578 63.100 -0.202 0.000 0.820 116 P CB 0.130 31.651 31.700 -0.298 0.000 0.778 117 H N -2.526 116.599 119.070 0.093 0.000 2.512 117 H HA 0.494 5.246 4.556 0.326 0.000 0.276 117 H C 0.410 175.798 175.328 0.100 0.000 1.126 117 H CA -0.535 55.570 56.048 0.095 0.000 1.060 117 H CB -0.003 29.806 29.762 0.078 0.000 1.646 117 H HN 0.037 nan 8.280 nan 0.000 0.571 118 A N 1.391 124.306 122.820 0.159 0.000 2.407 118 A HA 0.475 4.994 4.320 0.331 0.000 0.248 118 A C 0.188 177.863 177.584 0.151 0.000 1.082 118 A CA -0.273 51.846 52.037 0.137 0.000 0.785 118 A CB 0.365 19.432 19.000 0.111 0.000 1.020 118 A HN 0.469 nan 8.150 nan 0.000 0.489 119 R N 0.838 121.424 120.500 0.142 0.000 2.561 119 R HA 0.526 5.065 4.340 0.331 0.000 0.297 119 R C -1.666 174.713 176.300 0.132 0.000 0.969 119 R CA -0.587 55.631 56.100 0.197 0.000 0.879 119 R CB 1.703 32.110 30.300 0.178 0.000 1.178 119 R HN 0.583 nan 8.270 nan 0.000 0.445 120 I N 3.648 124.307 120.570 0.149 0.000 2.377 120 I HA 0.308 4.677 4.170 0.331 0.000 0.293 120 I C -0.826 175.402 176.117 0.184 0.000 0.987 120 I CA -0.415 60.878 61.300 -0.013 0.000 1.185 120 I CB 1.454 39.195 38.000 -0.431 0.000 1.341 120 I HN 0.327 nan 8.210 nan 0.000 0.455 121 L N 6.874 128.164 121.223 0.111 0.000 2.362 121 L HA 0.595 5.134 4.340 0.331 0.000 0.275 121 L C -0.535 176.449 176.870 0.190 0.000 0.998 121 L CA -0.283 54.681 54.840 0.206 0.000 0.820 121 L CB 1.713 43.848 42.059 0.127 0.000 1.270 121 L HN 0.452 nan 8.230 nan 0.000 0.415 122 M N 2.707 122.475 119.600 0.280 0.000 2.336 122 M HA 0.486 5.164 4.480 0.331 0.000 0.342 122 M C -0.999 175.491 176.300 0.317 0.000 1.128 122 M CA -0.593 54.886 55.300 0.298 0.000 1.016 122 M CB 1.704 34.519 32.600 0.358 0.000 1.665 122 M HN 0.518 nan 8.290 nan 0.000 0.445 123 H N 0.899 120.080 119.070 0.186 0.000 2.895 123 H HA 0.320 5.076 4.556 0.333 0.000 0.373 123 H C -1.240 174.205 175.328 0.195 0.000 1.174 123 H CA -0.501 55.641 56.048 0.157 0.000 1.144 123 H CB 1.671 31.503 29.762 0.118 0.000 1.793 123 H HN 0.486 nan 8.280 nan 0.000 0.551 124 Q N 4.473 124.005 119.800 -0.447 0.000 2.324 124 Q HA 0.194 4.733 4.340 0.331 0.000 0.257 124 Q C -2.093 173.622 176.000 -0.474 0.000 1.080 124 Q CA -1.566 54.057 55.803 -0.299 0.000 0.907 124 Q CB 0.891 29.527 28.738 -0.171 0.000 1.274 124 Q HN 0.564 nan 8.270 nan 0.000 0.434 137 A N 1.536 124.359 122.820 0.006 0.000 1.933 137 A HA -0.110 4.408 4.320 0.331 0.000 0.218 137 A C 1.946 179.541 177.584 0.019 0.000 1.175 137 A CA 2.017 54.062 52.037 0.012 0.000 0.628 137 A CB -0.613 18.394 19.000 0.011 0.000 0.814 137 A HN 0.474 nan 8.150 nan 0.000 0.444 138 I N -0.859 119.721 120.570 0.017 0.000 2.617 138 I HA -0.215 4.154 4.170 0.331 0.000 0.256 138 I C 2.651 178.787 176.117 0.031 0.000 1.167 138 I CA 0.949 62.262 61.300 0.021 0.000 1.469 138 I CB -0.123 37.886 38.000 0.015 0.000 1.098 138 I HN 0.408 nan 8.210 nan 0.000 0.436 139 Q N 0.203 120.020 119.800 0.028 0.000 2.137 139 Q HA -0.086 4.453 4.340 0.331 0.000 0.198 139 Q C 2.479 178.526 176.000 0.078 0.000 0.960 139 Q CA 1.329 57.157 55.803 0.041 0.000 0.847 139 Q CB -0.176 28.569 28.738 0.011 0.000 0.915 139 Q HN 0.553 nan 8.270 nan 0.000 0.448 140 A N 1.324 124.178 122.820 0.058 0.000 1.883 140 A HA -0.276 4.243 4.320 0.331 0.000 0.217 140 A C 1.863 179.521 177.584 0.123 0.000 1.186 140 A CA 1.719 53.810 52.037 0.090 0.000 0.624 140 A CB -0.500 18.530 19.000 0.050 0.000 0.822 140 A HN 0.346 nan 8.150 nan 0.000 0.444 141 E N -0.560 119.684 120.200 0.074 0.000 2.017 141 E HA -0.243 4.305 4.350 0.331 0.000 0.193 141 E C 2.357 178.988 176.600 0.052 0.000 0.997 141 E CA 1.603 58.035 56.400 0.053 0.000 0.804 141 E CB -0.168 29.552 29.700 0.033 0.000 0.757 141 E HN 0.747 nan 8.360 nan 0.000 0.448 142 Q N -0.485 119.350 119.800 0.059 0.000 2.096 142 Q HA -0.204 4.334 4.340 0.331 0.000 0.204 142 Q C 2.061 178.096 176.000 0.058 0.000 0.982 142 Q CA 1.505 57.336 55.803 0.047 0.000 0.850 142 Q CB -0.261 28.507 28.738 0.050 0.000 0.901 142 Q HN 0.302 nan 8.270 nan 0.000 0.422 143 F N 1.146 121.075 119.950 -0.036 0.000 2.134 143 F HA -0.155 4.570 4.527 0.329 0.000 0.299 143 F C 2.158 177.920 175.800 -0.063 0.000 1.097 143 F CA 1.223 59.191 58.000 -0.052 0.000 1.264 143 F CB -0.332 38.641 39.000 -0.044 0.000 1.001 143 F HN 0.004 nan 8.300 nan 0.000 0.479 144 A N -0.333 122.473 122.820 -0.022 0.000 1.940 144 A HA -0.136 4.383 4.320 0.331 0.000 0.219 144 A C 2.322 179.802 177.584 -0.173 0.000 1.176 144 A CA 1.977 53.956 52.037 -0.097 0.000 0.631 144 A CB -1.342 17.671 19.000 0.022 0.000 0.814 144 A HN 0.290 nan 8.150 nan 0.000 0.446 145 V N -0.581 119.255 119.914 -0.130 0.000 2.323 145 V HA -0.180 4.139 4.120 0.331 0.000 0.244 145 V C 2.341 178.325 176.094 -0.184 0.000 1.041 145 V CA 1.865 64.095 62.300 -0.117 0.000 1.025 145 V CB -0.404 31.380 31.823 -0.064 0.000 0.656 145 V HN 0.637 nan 8.190 nan 0.000 0.451 146 I N -0.285 120.140 120.570 -0.242 0.000 2.439 146 I HA -0.191 4.178 4.170 0.331 0.000 0.251 146 I C 2.483 178.333 176.117 -0.445 0.000 1.139 146 I CA 1.483 62.614 61.300 -0.282 0.000 1.438 146 I CB -0.162 37.703 38.000 -0.226 0.000 1.085 146 I HN 0.215 nan 8.210 nan 0.000 0.427 147 K N 0.959 120.973 120.400 -0.644 0.000 2.097 147 K HA -0.261 4.257 4.320 0.331 0.000 0.206 147 K C 2.245 178.466 176.600 -0.632 0.000 1.049 147 K CA 1.452 57.254 56.287 -0.807 0.000 0.933 147 K CB -0.092 31.831 32.500 -0.961 0.000 0.717 147 K HN 0.215 nan 8.250 nan 0.000 0.442 148 K N 0.470 120.673 120.400 -0.329 0.000 2.057 148 K HA -0.136 4.383 4.320 0.331 0.000 0.206 148 K C 1.824 178.350 176.600 -0.124 0.000 1.050 148 K CA 1.177 57.388 56.287 -0.127 0.000 0.935 148 K CB 0.115 32.578 32.500 -0.061 0.000 0.715 148 K HN 0.116 nan 8.250 nan 0.000 0.439 149 E N 0.754 120.849 120.200 -0.174 0.000 2.110 149 E HA -0.220 4.328 4.350 0.331 0.000 0.193 149 E C 1.837 178.337 176.600 -0.166 0.000 0.988 149 E CA 1.062 57.381 56.400 -0.135 0.000 0.804 149 E CB -0.117 29.512 29.700 -0.118 0.000 0.745 149 E HN 0.413 nan 8.360 nan 0.000 0.458 150 M N -0.346 119.063 119.600 -0.320 0.000 2.123 150 M HA -0.134 4.545 4.480 0.331 0.000 0.263 150 M C 1.829 178.081 176.300 -0.080 0.000 1.069 150 M CA 1.213 56.289 55.300 -0.374 0.000 1.133 150 M CB -0.233 31.964 32.600 -0.671 0.000 1.356 150 M HN -0.058 nan 8.290 nan 0.000 0.415 151 F N 0.848 120.753 119.950 -0.075 0.000 2.091 151 F HA -0.195 4.530 4.527 0.330 0.000 0.299 151 F C 2.777 178.547 175.800 -0.050 0.000 1.103 151 F CA 1.682 59.667 58.000 -0.026 0.000 1.228 151 F CB -1.431 37.547 39.000 -0.037 0.000 0.984 151 F HN 0.263 nan 8.300 nan 0.000 0.477 152 R N 0.539 121.101 120.500 0.104 0.000 2.083 152 R HA -0.181 4.358 4.340 0.331 0.000 0.237 152 R C 2.227 178.451 176.300 -0.126 0.000 1.137 152 R CA 1.607 57.701 56.100 -0.009 0.000 0.951 152 R CB -0.567 29.715 30.300 -0.028 0.000 0.851 152 R HN 0.308 nan 8.270 nan 0.000 0.434 153 L N 0.617 121.732 121.223 -0.180 0.000 2.109 153 L HA -0.151 4.388 4.340 0.331 0.000 0.207 153 L C 2.306 178.665 176.870 -0.851 0.000 1.086 153 L CA 0.816 55.307 54.840 -0.581 0.000 0.760 153 L CB -0.523 41.237 42.059 -0.500 0.000 0.910 153 L HN 0.264 nan 8.230 nan 0.000 0.437 154 N N 0.452 119.036 118.700 -0.193 0.000 2.084 154 N HA -0.164 4.775 4.740 0.331 0.000 0.190 154 N C 1.868 177.332 175.510 -0.076 0.000 1.030 154 N CA 1.585 54.638 53.050 0.006 0.000 0.849 154 N CB -0.166 38.522 38.487 0.334 0.000 1.012 154 N HN 0.295 nan 8.380 nan 0.000 0.423 155 A N 0.888 123.663 122.820 -0.074 0.000 1.873 155 A HA -0.249 4.270 4.320 0.331 0.000 0.218 155 A C 2.176 179.661 177.584 -0.165 0.000 1.193 155 A CA 2.184 54.157 52.037 -0.108 0.000 0.629 155 A CB -0.905 18.048 19.000 -0.079 0.000 0.826 155 A HN 0.587 nan 8.150 nan 0.000 0.447 156 E N -1.384 118.673 120.200 -0.238 0.000 2.077 156 E HA -0.177 4.371 4.350 0.331 0.000 0.193 156 E C 1.679 178.214 176.600 -0.109 0.000 0.989 156 E CA 1.464 57.737 56.400 -0.212 0.000 0.800 156 E CB -0.284 29.247 29.700 -0.282 0.000 0.746 156 E HN 0.527 nan 8.360 nan 0.000 0.452 157 F N 1.023 120.890 119.950 -0.138 0.000 2.146 157 F HA -0.094 4.634 4.527 0.334 0.000 0.298 157 F C 2.786 178.466 175.800 -0.199 0.000 1.096 157 F CA 1.680 59.575 58.000 -0.176 0.000 1.275 157 F CB -1.318 37.542 39.000 -0.233 0.000 1.008 157 F HN 0.207 nan 8.300 nan 0.000 0.480 158 T N -3.411 111.113 114.554 -0.049 0.000 3.043 158 T HA 0.321 4.870 4.350 0.331 0.000 0.263 158 T C 1.882 176.410 174.700 -0.286 0.000 1.094 158 T CA 0.811 62.754 62.100 -0.262 0.000 1.127 158 T CB -0.310 68.281 68.868 -0.461 0.000 0.905 158 T HN 0.478 nan 8.240 nan 0.000 0.490 159 G N 0.846 109.521 108.800 -0.208 0.000 2.157 159 G HA2 -0.211 3.948 3.960 0.331 0.000 0.248 159 G HA3 -0.211 3.948 3.960 0.331 0.000 0.248 159 G C -0.021 174.742 174.900 -0.227 0.000 0.979 159 G CA -0.044 44.940 45.100 -0.194 0.000 0.650 159 G HN 0.616 nan 8.290 nan 0.000 0.529 160 Q N 0.293 119.925 119.800 -0.281 0.000 2.256 160 Q HA 0.465 5.004 4.340 0.331 0.000 0.232 160 Q C -2.316 173.584 176.000 -0.167 0.000 0.965 160 Q CA -1.481 54.155 55.803 -0.279 0.000 0.908 160 Q CB 0.782 29.286 28.738 -0.389 0.000 1.209 160 Q HN 0.251 nan 8.270 nan 0.000 0.489 161 P HA 0.177 nan 4.420 nan 0.000 0.274 161 P C 0.602 177.855 177.300 -0.077 0.000 1.231 161 P CA -0.137 62.908 63.100 -0.091 0.000 0.790 161 P CB 0.609 32.264 31.700 -0.075 0.000 0.951 162 I N 0.966 121.498 120.570 -0.064 0.000 2.151 162 I HA -0.333 4.036 4.170 0.331 0.000 0.243 162 I C 1.807 177.866 176.117 -0.096 0.000 1.080 162 I CA 1.869 63.134 61.300 -0.058 0.000 1.339 162 I CB -0.440 37.539 38.000 -0.035 0.000 1.039 162 I HN 0.428 nan 8.210 nan 0.000 0.409 163 E N 0.145 120.294 120.200 -0.084 0.000 2.118 163 E HA -0.262 4.287 4.350 0.331 0.000 0.195 163 E C 2.135 178.683 176.600 -0.088 0.000 0.992 163 E CA 0.986 57.329 56.400 -0.095 0.000 0.804 163 E CB -0.211 29.452 29.700 -0.062 0.000 0.741 163 E HN 0.262 nan 8.360 nan 0.000 0.458 164 R N 0.545 121.014 120.500 -0.052 0.000 2.075 164 R HA -0.058 4.481 4.340 0.331 0.000 0.232 164 R C 1.887 178.213 176.300 0.043 0.000 1.126 164 R CA 1.045 57.147 56.100 0.003 0.000 0.963 164 R CB -0.290 30.015 30.300 0.009 0.000 0.858 164 R HN 0.111 nan 8.270 nan 0.000 0.435 165 I N 0.838 121.413 120.570 0.007 0.000 2.286 165 I HA -0.202 4.167 4.170 0.331 0.000 0.248 165 I C 2.072 178.091 176.117 -0.163 0.000 1.115 165 I CA 1.492 62.816 61.300 0.040 0.000 1.392 165 I CB -1.010 37.020 38.000 0.050 0.000 1.065 165 I HN 0.384 nan 8.210 nan 0.000 0.418 166 E N 0.687 120.671 120.200 -0.360 0.000 2.028 166 E HA -0.105 4.443 4.350 0.331 0.000 0.190 166 E C 2.366 178.811 176.600 -0.259 0.000 0.984 166 E CA 1.143 57.187 56.400 -0.594 0.000 0.800 166 E CB 0.010 29.381 29.700 -0.549 0.000 0.758 166 E HN 0.407 nan 8.360 nan 0.000 0.448 167 A N 1.199 123.941 122.820 -0.132 0.000 1.933 167 A HA -0.220 4.298 4.320 0.331 0.000 0.218 167 A C 1.730 179.310 177.584 -0.007 0.000 1.175 167 A CA 1.903 53.909 52.037 -0.053 0.000 0.628 167 A CB -0.473 18.510 19.000 -0.028 0.000 0.814 167 A HN 0.204 nan 8.150 nan 0.000 0.444 168 D N -0.200 120.218 120.400 0.029 0.000 2.117 168 D HA -0.062 4.777 4.640 0.331 0.000 0.198 168 D C 2.336 178.697 176.300 0.102 0.000 0.982 168 D CA 1.516 55.565 54.000 0.080 0.000 0.828 168 D CB -0.301 40.602 40.800 0.171 0.000 0.967 168 D HN 0.388 nan 8.370 nan 0.000 0.464 169 S N 0.711 116.473 115.700 0.104 0.000 2.368 169 S HA -0.169 4.500 4.470 0.331 0.000 0.225 169 S C 1.499 176.162 174.600 0.104 0.000 1.030 169 S CA 1.129 59.417 58.200 0.147 0.000 0.999 169 S CB -0.316 62.997 63.200 0.188 0.000 0.844 169 S HN 0.199 nan 8.310 nan 0.000 0.459 170 D N 1.442 121.869 120.400 0.046 0.000 2.133 170 D HA -0.166 4.672 4.640 0.331 0.000 0.192 170 D C 1.872 178.209 176.300 0.063 0.000 1.001 170 D CA 1.221 55.245 54.000 0.040 0.000 0.844 170 D CB -0.109 40.697 40.800 0.010 0.000 0.944 170 D HN 0.564 nan 8.370 nan 0.000 0.447 171 R N -0.009 120.529 120.500 0.063 0.000 2.515 171 R HA 0.148 4.686 4.340 0.331 0.000 0.294 171 R C -0.581 175.776 176.300 0.096 0.000 1.021 171 R CA -0.078 56.062 56.100 0.066 0.000 1.081 171 R CB -0.126 30.196 30.300 0.037 0.000 1.263 171 R HN -0.147 nan 8.270 nan 0.000 0.557 172 D N 1.979 122.463 120.400 0.140 0.000 2.802 172 D HA -0.203 4.635 4.640 0.331 0.000 0.229 172 D C -0.664 175.731 176.300 0.159 0.000 1.203 172 D CA 0.970 55.081 54.000 0.184 0.000 0.712 172 D CB -0.379 40.532 40.800 0.186 0.000 0.973 172 D HN 0.506 nan 8.370 nan 0.000 0.407 173 R N 1.223 121.782 120.500 0.099 0.000 2.438 173 R HA 0.326 4.865 4.340 0.331 0.000 0.287 173 R C 0.288 176.576 176.300 -0.019 0.000 1.077 173 R CA -0.375 55.689 56.100 -0.060 0.000 1.034 173 R CB 0.701 30.871 30.300 -0.217 0.000 0.993 173 R HN 0.431 nan 8.270 nan 0.000 0.459 174 W N 4.431 125.524 121.300 -0.344 0.000 2.882 174 W HA 0.521 5.380 4.660 0.332 0.000 0.345 174 W C -2.130 174.133 176.519 -0.426 0.000 1.125 174 W CA -1.421 55.794 57.345 -0.217 0.000 1.167 174 W CB 0.531 29.955 29.460 -0.059 0.000 1.431 174 W HN 0.395 nan 8.180 nan 0.000 0.543 175 F N 1.414 121.368 119.950 0.008 0.000 2.565 175 F HA 0.393 5.117 4.527 0.329 0.000 0.313 175 F C 1.094 176.906 175.800 0.021 0.000 1.091 175 F CA -1.046 56.865 58.000 -0.148 0.000 0.915 175 F CB 2.138 41.110 39.000 -0.047 0.000 1.208 175 F HN 0.373 nan 8.300 nan 0.000 0.453 176 T N -0.907 113.712 114.554 0.108 0.000 2.701 176 T HA 0.359 4.908 4.350 0.331 0.000 0.303 176 T C 1.290 176.091 174.700 0.168 0.000 1.030 176 T CA -0.113 62.089 62.100 0.171 0.000 1.010 176 T CB 1.085 70.006 68.868 0.089 0.000 1.007 176 T HN 0.751 nan 8.240 nan 0.000 0.532 177 A N 1.118 124.013 122.820 0.126 0.000 1.873 177 A HA 0.050 4.569 4.320 0.331 0.000 0.218 177 A C 2.725 180.362 177.584 0.088 0.000 1.193 177 A CA 2.479 54.571 52.037 0.091 0.000 0.629 177 A CB -1.717 17.314 19.000 0.051 0.000 0.826 177 A HN 1.301 nan 8.150 nan 0.000 0.447 178 A N -0.263 122.601 122.820 0.072 0.000 1.851 178 A HA -0.243 4.276 4.320 0.331 0.000 0.216 178 A C 1.904 179.548 177.584 0.100 0.000 1.195 178 A CA 1.888 53.965 52.037 0.066 0.000 0.622 178 A CB -0.836 18.191 19.000 0.045 0.000 0.831 178 A HN 0.647 nan 8.150 nan 0.000 0.444 179 E N -0.404 119.870 120.200 0.123 0.000 2.130 179 E HA -0.166 4.383 4.350 0.331 0.000 0.196 179 E C 2.204 179.003 176.600 0.332 0.000 0.998 179 E CA 1.081 57.608 56.400 0.211 0.000 0.806 179 E CB -0.309 29.490 29.700 0.166 0.000 0.738 179 E HN 0.640 nan 8.360 nan 0.000 0.459 180 A N 0.952 123.931 122.820 0.264 0.000 1.968 180 A HA -0.109 4.409 4.320 0.331 0.000 0.217 180 A C 2.126 179.826 177.584 0.193 0.000 1.169 180 A CA 0.745 52.914 52.037 0.222 0.000 0.638 180 A CB -0.367 18.710 19.000 0.129 0.000 0.812 180 A HN 0.226 nan 8.150 nan 0.000 0.446 181 L N -0.052 121.240 121.223 0.115 0.000 1.994 181 L HA -0.106 4.432 4.340 0.331 0.000 0.208 181 L C 2.111 178.994 176.870 0.022 0.000 1.071 181 L CA 2.720 57.587 54.840 0.044 0.000 0.745 181 L CB -0.619 41.456 42.059 0.027 0.000 0.892 181 L HN 0.385 nan 8.230 nan 0.000 0.431 182 E N -1.850 118.387 120.200 0.062 0.000 2.265 182 E HA -0.261 4.288 4.350 0.331 0.000 0.196 182 E C 1.833 178.452 176.600 0.032 0.000 0.996 182 E CA 1.164 57.591 56.400 0.044 0.000 0.832 182 E CB -0.280 29.465 29.700 0.075 0.000 0.756 182 E HN 0.691 nan 8.360 nan 0.000 0.491 183 Y N -1.711 118.519 120.300 -0.117 0.000 2.436 183 Y HA 0.217 4.966 4.550 0.331 0.000 0.288 183 Y C 1.490 177.125 175.900 -0.441 0.000 1.112 183 Y CA 1.334 59.283 58.100 -0.251 0.000 1.220 183 Y CB 0.907 39.180 38.460 -0.312 0.000 1.073 183 Y HN 0.064 nan 8.280 nan 0.000 0.552 184 G N -1.964 106.644 108.800 -0.322 0.000 2.370 184 G HA2 -0.245 3.914 3.960 0.331 0.000 0.174 184 G HA3 -0.245 3.914 3.960 0.331 0.000 0.174 184 G C 0.718 175.447 174.900 -0.284 0.000 1.002 184 G CA 0.073 44.968 45.100 -0.342 0.000 0.730 184 G HN 0.259 nan 8.290 nan 0.000 0.497 185 F N 1.227 121.134 119.950 -0.071 0.000 2.171 185 F HA 0.262 4.992 4.527 0.339 0.000 0.300 185 F C 1.701 177.408 175.800 -0.154 0.000 1.090 185 F CA 1.657 59.593 58.000 -0.107 0.000 1.293 185 F CB -0.319 38.597 39.000 -0.141 0.000 1.013 185 F HN 0.413 nan 8.300 nan 0.000 0.486 186 V N -4.392 115.534 119.914 0.020 0.000 3.130 186 V HA 0.451 4.770 4.120 0.331 0.000 0.310 186 V C -0.055 175.914 176.094 -0.209 0.000 1.158 186 V CA -0.941 61.292 62.300 -0.113 0.000 1.029 186 V CB 2.085 33.863 31.823 -0.074 0.000 1.057 186 V HN -0.108 nan 8.190 nan 0.000 0.436 187 D N -0.694 119.485 120.400 -0.368 0.000 2.323 187 D HA 0.150 4.988 4.640 0.331 0.000 0.218 187 D C 0.003 175.890 176.300 -0.688 0.000 0.973 187 D CA 1.158 54.813 54.000 -0.574 0.000 0.890 187 D CB 0.248 40.589 40.800 -0.764 0.000 1.011 187 D HN 0.719 nan 8.370 nan 0.000 0.499 188 H N -0.037 118.922 119.070 -0.184 0.000 2.679 188 H HA 0.409 5.163 4.556 0.329 0.000 0.360 188 H C -0.286 175.081 175.328 0.065 0.000 1.105 188 H CA -0.557 55.475 56.048 -0.028 0.000 1.196 188 H CB 2.141 31.945 29.762 0.069 0.000 1.636 188 H HN -0.140 nan 8.280 nan 0.000 0.531 189 I N 3.978 124.655 120.570 0.179 0.000 2.301 189 I HA 0.151 4.520 4.170 0.331 0.000 0.292 189 I C 0.660 176.874 176.117 0.162 0.000 1.046 189 I CA -0.072 61.316 61.300 0.147 0.000 1.282 189 I CB 0.587 38.636 38.000 0.082 0.000 1.409 189 I HN 0.330 nan 8.210 nan 0.000 0.484 190 I N 6.395 127.072 120.570 0.178 0.000 2.428 190 I HA 0.332 4.701 4.170 0.331 0.000 0.289 190 I C 0.001 176.167 176.117 0.082 0.000 1.019 190 I CA 0.529 61.906 61.300 0.127 0.000 1.351 190 I CB 0.966 39.018 38.000 0.087 0.000 1.412 190 I HN 0.591 nan 8.210 nan 0.000 0.513 191 T N 0.000 114.588 114.554 0.057 0.000 3.816 191 T HA 0.000 4.549 4.350 0.331 0.000 0.228 191 T CA 0.000 62.127 62.100 0.045 0.000 1.349 191 T CB 0.000 68.891 68.868 0.038 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658