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 2c8t_1_N DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 0.000 174.592 174.600 -0.014 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 15 S CB 0.000 63.203 63.200 0.006 0.000 0.593 16 L N 1.374 122.581 121.223 -0.027 0.000 1.989 16 L HA -0.009 4.337 4.340 0.009 0.000 0.211 16 L C 2.401 179.227 176.870 -0.074 0.000 1.071 16 L CA 3.517 58.326 54.840 -0.050 0.000 0.749 16 L CB -0.912 41.114 42.059 -0.056 0.000 0.890 16 L HN 0.874 nan 8.230 nan 0.000 0.431 17 T N -0.298 114.220 114.554 -0.059 0.000 2.665 17 T HA -0.207 4.149 4.350 0.009 0.000 0.268 17 T C 1.543 176.234 174.700 -0.016 0.000 1.035 17 T CA 1.744 63.801 62.100 -0.072 0.000 1.151 17 T CB -0.455 68.423 68.868 0.017 0.000 0.862 17 T HN 0.455 nan 8.240 nan 0.000 0.438 18 D N 0.536 120.969 120.400 0.054 0.000 2.117 18 D HA -0.061 4.585 4.640 0.009 0.000 0.197 18 D C 2.390 178.721 176.300 0.050 0.000 0.987 18 D CA 1.011 55.072 54.000 0.101 0.000 0.829 18 D CB -0.519 40.319 40.800 0.064 0.000 0.961 18 D HN 0.297 nan 8.370 nan 0.000 0.460 19 S N 0.033 115.730 115.700 -0.005 0.000 2.359 19 S HA -0.147 4.328 4.470 0.009 0.000 0.224 19 S C 2.177 176.742 174.600 -0.058 0.000 1.035 19 S CA 1.089 59.274 58.200 -0.024 0.000 1.018 19 S CB -0.287 62.891 63.200 -0.037 0.000 0.876 19 S HN 0.035 nan 8.310 nan 0.000 0.448 20 V N 0.557 120.388 119.914 -0.139 0.000 2.261 20 V HA -0.163 3.963 4.120 0.009 0.000 0.246 20 V C 2.046 178.005 176.094 -0.226 0.000 1.047 20 V CA 2.143 64.299 62.300 -0.241 0.000 1.015 20 V CB -0.964 30.616 31.823 -0.405 0.000 0.642 20 V HN 0.629 nan 8.190 nan 0.000 0.446 21 Y N 0.315 120.567 120.300 -0.081 0.000 2.207 21 Y HA -0.244 4.310 4.550 0.008 0.000 0.287 21 Y C 2.593 178.492 175.900 -0.002 0.000 1.156 21 Y CA 1.755 59.822 58.100 -0.055 0.000 1.182 21 Y CB -0.156 38.267 38.460 -0.060 0.000 0.979 21 Y HN 0.321 nan 8.280 nan 0.000 0.521 22 E N -0.113 120.162 120.200 0.125 0.000 2.051 22 E HA -0.193 4.163 4.350 0.009 0.000 0.192 22 E C 2.310 178.946 176.600 0.059 0.000 0.991 22 E CA 0.829 57.279 56.400 0.083 0.000 0.799 22 E CB -0.062 29.669 29.700 0.052 0.000 0.748 22 E HN 0.345 nan 8.360 nan 0.000 0.449 23 R N 0.147 120.662 120.500 0.026 0.000 2.096 23 R HA -0.145 4.201 4.340 0.009 0.000 0.235 23 R C 2.294 178.612 176.300 0.030 0.000 1.127 23 R CA 0.764 56.872 56.100 0.012 0.000 0.968 23 R CB -0.327 29.962 30.300 -0.019 0.000 0.861 23 R HN 0.153 nan 8.270 nan 0.000 0.440 24 L N 0.745 121.995 121.223 0.045 0.000 2.201 24 L HA -0.097 4.249 4.340 0.009 0.000 0.212 24 L C 2.048 178.991 176.870 0.123 0.000 1.105 24 L CA 1.132 56.022 54.840 0.083 0.000 0.775 24 L CB -0.452 41.679 42.059 0.120 0.000 0.913 24 L HN 0.095 nan 8.230 nan 0.000 0.440 25 L N -1.464 119.834 121.223 0.124 0.000 2.156 25 L HA -0.084 4.262 4.340 0.009 0.000 0.208 25 L C 2.312 179.229 176.870 0.079 0.000 1.095 25 L CA 1.403 56.312 54.840 0.115 0.000 0.770 25 L CB -0.515 41.608 42.059 0.107 0.000 0.914 25 L HN 0.138 nan 8.230 nan 0.000 0.439 26 S N -0.434 115.303 115.700 0.061 0.000 2.515 26 S HA -0.026 4.449 4.470 0.009 0.000 0.231 26 S C 1.209 175.835 174.600 0.043 0.000 0.987 26 S CA 0.593 58.819 58.200 0.045 0.000 0.936 26 S CB -0.258 62.961 63.200 0.032 0.000 0.766 26 S HN 0.470 nan 8.310 nan 0.000 0.528 27 E N 0.948 121.180 120.200 0.054 0.000 2.451 27 E HA 0.148 4.503 4.350 0.009 0.000 0.194 27 E C -0.181 176.458 176.600 0.065 0.000 1.027 27 E CA -0.152 56.279 56.400 0.051 0.000 0.914 27 E CB 0.182 29.910 29.700 0.046 0.000 1.054 27 E HN 0.275 nan 8.360 nan 0.000 0.461 28 R N 0.103 120.645 120.500 0.070 0.000 3.516 28 R HA -0.191 4.155 4.340 0.009 0.000 0.271 28 R C -0.066 176.296 176.300 0.104 0.000 1.098 28 R CA 0.686 56.832 56.100 0.077 0.000 0.732 28 R CB -2.842 27.495 30.300 0.062 0.000 1.152 28 R HN 0.254 nan 8.270 nan 0.000 0.455 29 I N 0.873 121.523 120.570 0.133 0.000 2.433 29 I HA 0.523 4.699 4.170 0.009 0.000 0.292 29 I C 0.483 176.747 176.117 0.246 0.000 1.001 29 I CA -0.801 60.609 61.300 0.184 0.000 1.119 29 I CB 1.830 39.939 38.000 0.182 0.000 1.289 29 I HN -0.008 nan 8.210 nan 0.000 0.438 30 I N 5.154 125.855 120.570 0.218 0.000 2.769 30 I HA 0.428 4.604 4.170 0.009 0.000 0.298 30 I C -1.413 174.787 176.117 0.138 0.000 1.128 30 I CA -0.514 60.923 61.300 0.228 0.000 1.031 30 I CB 2.714 40.790 38.000 0.127 0.000 1.235 30 I HN 0.309 nan 8.210 nan 0.000 0.423 31 F N 5.664 125.665 119.950 0.085 0.000 2.520 31 F HA 0.471 5.007 4.527 0.015 0.000 0.322 31 F C -0.459 175.349 175.800 0.013 0.000 1.103 31 F CA -0.702 57.341 58.000 0.072 0.000 0.926 31 F CB 1.853 40.863 39.000 0.016 0.000 1.154 31 F HN 0.108 nan 8.300 nan 0.000 0.453 32 L N 3.271 124.601 121.223 0.179 0.000 2.313 32 L HA 0.621 4.967 4.340 0.009 0.000 0.273 32 L C 0.327 177.302 176.870 0.175 0.000 1.028 32 L CA 0.172 55.092 54.840 0.133 0.000 0.871 32 L CB 0.695 42.810 42.059 0.094 0.000 1.242 32 L HN 0.701 nan 8.230 nan 0.000 0.434 33 G N 1.967 110.862 108.800 0.157 0.000 3.651 33 G HA2 0.416 4.381 3.960 0.009 0.000 0.279 33 G HA3 0.416 4.381 3.960 0.009 0.000 0.279 33 G C -0.002 174.952 174.900 0.090 0.000 1.024 33 G CA 0.607 45.806 45.100 0.165 0.000 0.813 33 G HN 0.728 nan 8.290 nan 0.000 0.518 34 S N -1.263 114.477 115.700 0.067 0.000 2.724 34 S HA 0.479 4.954 4.470 0.009 0.000 0.278 34 S C -0.883 173.743 174.600 0.043 0.000 1.190 34 S CA -0.716 57.512 58.200 0.046 0.000 0.860 34 S CB 1.364 64.581 63.200 0.027 0.000 1.206 34 S HN 0.021 nan 8.310 nan 0.000 0.507 35 E N 0.650 120.869 120.200 0.032 0.000 2.966 35 E HA 0.113 4.469 4.350 0.009 0.000 0.254 35 E C -0.515 176.106 176.600 0.035 0.000 0.923 35 E CA 0.182 56.601 56.400 0.031 0.000 0.960 35 E CB 0.125 29.838 29.700 0.022 0.000 0.901 35 E HN 0.500 nan 8.360 nan 0.000 0.525 36 V N 7.048 126.987 119.914 0.043 0.000 2.302 36 V HA 0.038 4.164 4.120 0.009 0.000 0.244 36 V C 0.476 176.591 176.094 0.035 0.000 1.160 36 V CA -0.226 62.100 62.300 0.044 0.000 1.127 36 V CB -1.084 30.772 31.823 0.055 0.000 1.253 36 V HN 0.640 nan 8.190 nan 0.000 0.496 37 N N 2.415 121.132 118.700 0.028 0.000 2.592 37 N HA 0.268 5.014 4.740 0.009 0.000 0.292 37 N C 0.425 175.949 175.510 0.022 0.000 1.260 37 N CA -0.780 52.283 53.050 0.022 0.000 0.910 37 N CB 1.129 39.626 38.487 0.016 0.000 1.257 37 N HN 0.137 nan 8.380 nan 0.000 0.569 38 D N -0.061 120.350 120.400 0.018 0.000 2.104 38 D HA -0.191 4.455 4.640 0.009 0.000 0.194 38 D C 1.375 177.686 176.300 0.017 0.000 0.994 38 D CA 1.620 55.631 54.000 0.018 0.000 0.830 38 D CB -0.121 40.688 40.800 0.015 0.000 0.959 38 D HN 0.767 nan 8.370 nan 0.000 0.452 39 E N 0.815 121.023 120.200 0.014 0.000 2.023 39 E HA -0.140 4.215 4.350 0.009 0.000 0.196 39 E C 2.162 178.769 176.600 0.012 0.000 1.003 39 E CA 0.911 57.318 56.400 0.011 0.000 0.809 39 E CB -0.501 29.203 29.700 0.008 0.000 0.755 39 E HN 0.262 nan 8.360 nan 0.000 0.449 40 I N 0.400 120.977 120.570 0.012 0.000 2.286 40 I HA -0.279 3.896 4.170 0.009 0.000 0.248 40 I C 2.340 178.470 176.117 0.022 0.000 1.115 40 I CA 1.074 62.381 61.300 0.012 0.000 1.392 40 I CB -0.345 37.663 38.000 0.013 0.000 1.065 40 I HN 0.270 nan 8.210 nan 0.000 0.418 41 A N 0.853 123.690 122.820 0.028 0.000 1.865 41 A HA -0.260 4.066 4.320 0.009 0.000 0.217 41 A C 2.068 179.671 177.584 0.032 0.000 1.191 41 A CA 2.183 54.242 52.037 0.036 0.000 0.623 41 A CB -0.795 18.228 19.000 0.038 0.000 0.826 41 A HN 0.405 nan 8.150 nan 0.000 0.444 42 N N -0.420 118.295 118.700 0.025 0.000 2.061 42 N HA -0.182 4.564 4.740 0.009 0.000 0.193 42 N C 1.852 177.374 175.510 0.020 0.000 1.030 42 N CA 1.479 54.542 53.050 0.022 0.000 0.856 42 N CB -0.503 37.994 38.487 0.017 0.000 1.023 42 N HN 0.481 nan 8.380 nan 0.000 0.424 43 R N 0.654 121.164 120.500 0.017 0.000 2.081 43 R HA -0.030 4.315 4.340 0.009 0.000 0.235 43 R C 2.177 178.490 176.300 0.021 0.000 1.131 43 R CA 0.749 56.858 56.100 0.014 0.000 0.960 43 R CB -0.431 29.872 30.300 0.005 0.000 0.856 43 R HN 0.268 nan 8.270 nan 0.000 0.436 44 L N -0.196 121.043 121.223 0.026 0.000 2.056 44 L HA -0.237 4.109 4.340 0.009 0.000 0.207 44 L C 2.588 179.480 176.870 0.036 0.000 1.078 44 L CA 1.219 56.080 54.840 0.036 0.000 0.749 44 L CB -0.354 41.733 42.059 0.045 0.000 0.901 44 L HN 0.385 nan 8.230 nan 0.000 0.433 45 C N -0.523 118.797 119.300 0.034 0.000 2.413 45 C HA -0.178 4.288 4.460 0.009 0.000 0.276 45 C C 3.061 178.065 174.990 0.024 0.000 1.236 45 C CA 0.751 59.787 59.018 0.029 0.000 1.735 45 C CB -0.992 26.765 27.740 0.028 0.000 2.031 45 C HN 0.651 nan 8.230 nan 0.000 0.474 46 A N -0.104 122.731 122.820 0.024 0.000 1.873 46 A HA -0.299 4.027 4.320 0.009 0.000 0.218 46 A C 2.041 179.640 177.584 0.026 0.000 1.193 46 A CA 2.052 54.102 52.037 0.022 0.000 0.629 46 A CB -0.796 18.216 19.000 0.020 0.000 0.826 46 A HN 0.744 nan 8.150 nan 0.000 0.447 47 Q N -0.603 119.215 119.800 0.031 0.000 2.061 47 Q HA -0.166 4.180 4.340 0.009 0.000 0.204 47 Q C 2.106 178.128 176.000 0.037 0.000 0.984 47 Q CA 1.834 57.660 55.803 0.039 0.000 0.846 47 Q CB -0.372 28.396 28.738 0.050 0.000 0.902 47 Q HN 0.765 nan 8.270 nan 0.000 0.421 48 I N 0.455 121.045 120.570 0.033 0.000 2.163 48 I HA -0.321 3.854 4.170 0.009 0.000 0.243 48 I C 2.206 178.334 176.117 0.019 0.000 1.085 48 I CA 1.121 62.437 61.300 0.027 0.000 1.347 48 I CB -0.343 37.669 38.000 0.020 0.000 1.044 48 I HN 0.245 nan 8.210 nan 0.000 0.408 49 L N -0.070 121.163 121.223 0.017 0.000 2.046 49 L HA -0.242 4.104 4.340 0.009 0.000 0.208 49 L C 2.597 179.477 176.870 0.016 0.000 1.077 49 L CA 1.005 55.853 54.840 0.013 0.000 0.747 49 L CB -0.525 41.541 42.059 0.012 0.000 0.896 49 L HN 0.291 nan 8.230 nan 0.000 0.432 50 L N -0.141 121.095 121.223 0.021 0.000 1.989 50 L HA -0.230 4.115 4.340 0.009 0.000 0.211 50 L C 2.324 179.209 176.870 0.023 0.000 1.071 50 L CA 1.819 56.672 54.840 0.022 0.000 0.749 50 L CB -0.541 41.534 42.059 0.027 0.000 0.890 50 L HN 0.095 nan 8.230 nan 0.000 0.431 51 L N -0.634 120.606 121.223 0.028 0.000 2.017 51 L HA -0.203 4.143 4.340 0.009 0.000 0.208 51 L C 2.683 179.567 176.870 0.022 0.000 1.073 51 L CA 1.304 56.162 54.840 0.030 0.000 0.745 51 L CB -0.961 41.120 42.059 0.038 0.000 0.894 51 L HN 0.434 nan 8.230 nan 0.000 0.432 52 A N -0.005 122.825 122.820 0.018 0.000 1.902 52 A HA -0.189 4.136 4.320 0.009 0.000 0.217 52 A C 2.509 180.099 177.584 0.011 0.000 1.181 52 A CA 1.784 53.828 52.037 0.012 0.000 0.623 52 A CB -0.683 18.320 19.000 0.006 0.000 0.818 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 A N -0.455 122.372 122.820 0.012 0.000 1.933 53 A HA -0.160 4.165 4.320 0.009 0.000 0.218 53 A C 1.923 179.514 177.584 0.012 0.000 1.175 53 A CA 1.652 53.696 52.037 0.011 0.000 0.628 53 A CB -0.467 18.540 19.000 0.011 0.000 0.814 53 A HN 0.641 nan 8.150 nan 0.000 0.444 54 E N -1.157 119.052 120.200 0.015 0.000 2.150 54 E HA -0.089 4.266 4.350 0.009 0.000 0.193 54 E C -0.311 176.298 176.600 0.014 0.000 0.985 54 E CA 0.963 57.373 56.400 0.015 0.000 0.814 54 E CB 0.207 29.919 29.700 0.019 0.000 0.752 54 E HN 0.506 nan 8.360 nan 0.000 0.466 55 D N -2.065 118.343 120.400 0.014 0.000 2.484 55 D HA 0.146 4.791 4.640 0.009 0.000 0.206 55 D C -0.677 175.630 176.300 0.012 0.000 1.322 55 D CA -0.079 53.929 54.000 0.013 0.000 0.913 55 D CB 1.264 42.073 40.800 0.015 0.000 1.559 55 D HN -0.027 nan 8.370 nan 0.000 0.565 56 A N 2.323 125.148 122.820 0.009 0.000 2.208 56 A HA 0.046 4.372 4.320 0.009 0.000 0.209 56 A C 1.747 179.335 177.584 0.007 0.000 1.161 56 A CA 1.342 53.383 52.037 0.007 0.000 0.782 56 A CB 0.048 19.051 19.000 0.004 0.000 0.816 56 A HN 0.472 nan 8.150 nan 0.000 0.477 57 S N -0.891 114.814 115.700 0.008 0.000 2.468 57 S HA 0.181 4.657 4.470 0.009 0.000 0.226 57 S C 0.834 175.441 174.600 0.012 0.000 1.051 57 S CA -0.002 58.203 58.200 0.008 0.000 0.943 57 S CB -0.148 63.056 63.200 0.007 0.000 0.810 57 S HN 0.365 nan 8.310 nan 0.000 0.509 58 K N 1.948 122.356 120.400 0.015 0.000 2.258 58 K HA 0.224 4.550 4.320 0.009 0.000 0.264 58 K C -0.676 175.939 176.600 0.025 0.000 1.007 58 K CA -0.314 55.985 56.287 0.020 0.000 0.941 58 K CB 0.295 32.808 32.500 0.022 0.000 0.966 58 K HN 0.264 nan 8.250 nan 0.000 0.480 59 D N 1.281 121.701 120.400 0.033 0.000 2.361 59 D HA 0.134 4.779 4.640 0.009 0.000 0.239 59 D C -0.071 176.258 176.300 0.048 0.000 1.200 59 D CA 0.283 54.308 54.000 0.041 0.000 0.915 59 D CB 0.523 41.357 40.800 0.057 0.000 1.170 59 D HN 0.254 nan 8.370 nan 0.000 0.444 60 I N 0.542 121.143 120.570 0.050 0.000 2.474 60 I HA 0.165 4.340 4.170 0.009 0.000 0.294 60 I C -0.220 175.944 176.117 0.080 0.000 1.005 60 I CA -0.550 60.786 61.300 0.060 0.000 1.113 60 I CB 1.732 39.759 38.000 0.045 0.000 1.289 60 I HN 0.025 nan 8.210 nan 0.000 0.436 61 S N 6.392 122.153 115.700 0.102 0.000 2.442 61 S HA 0.527 5.002 4.470 0.009 0.000 0.297 61 S C -0.683 173.955 174.600 0.063 0.000 1.131 61 S CA -0.448 57.822 58.200 0.118 0.000 1.092 61 S CB 1.306 64.588 63.200 0.137 0.000 0.998 61 S HN 0.367 nan 8.310 nan 0.000 0.478 62 L N 4.668 125.893 121.223 0.002 0.000 2.319 62 L HA 0.559 4.904 4.340 0.009 0.000 0.281 62 L C -1.817 174.955 176.870 -0.163 0.000 1.005 62 L CA -0.482 54.334 54.840 -0.040 0.000 0.828 62 L CB 0.314 42.369 42.059 -0.007 0.000 1.227 62 L HN 0.557 nan 8.230 nan 0.000 0.415 63 Y N 5.701 125.802 120.300 -0.331 0.000 2.326 63 Y HA 0.553 5.111 4.550 0.014 0.000 0.337 63 Y C 0.031 175.796 175.900 -0.225 0.000 1.023 63 Y CA -0.197 57.670 58.100 -0.388 0.000 1.143 63 Y CB 1.271 39.147 38.460 -0.973 0.000 1.183 63 Y HN 0.455 nan 8.280 nan 0.000 0.485 64 I N 3.998 124.608 120.570 0.067 0.000 2.362 64 I HA 0.271 4.447 4.170 0.009 0.000 0.289 64 I C -0.386 175.815 176.117 0.139 0.000 0.994 64 I CA -0.564 60.792 61.300 0.094 0.000 1.158 64 I CB 1.227 39.263 38.000 0.060 0.000 1.315 64 I HN 0.555 nan 8.210 nan 0.000 0.451 65 N N 4.442 123.238 118.700 0.160 0.000 2.725 65 N HA 0.227 4.973 4.740 0.009 0.000 0.248 65 N C -1.553 174.027 175.510 0.116 0.000 1.402 65 N CA -0.095 53.044 53.050 0.148 0.000 0.766 65 N CB 1.230 39.830 38.487 0.188 0.000 1.223 65 N HN 0.560 nan 8.380 nan 0.000 0.515 66 S N 1.633 117.386 115.700 0.089 0.000 2.540 66 S HA 0.607 5.083 4.470 0.009 0.000 0.275 66 S C -2.356 172.276 174.600 0.054 0.000 1.123 66 S CA -1.238 57.006 58.200 0.073 0.000 0.907 66 S CB 1.704 64.952 63.200 0.079 0.000 1.081 66 S HN 0.231 nan 8.310 nan 0.000 0.476 67 P HA 0.258 nan 4.420 nan 0.000 0.245 67 P C 0.978 178.302 177.300 0.040 0.000 1.212 67 P CA 0.990 64.103 63.100 0.023 0.000 0.774 67 P CB -0.494 31.210 31.700 0.006 0.000 0.999 68 G N -0.697 108.138 108.800 0.058 0.000 2.527 68 G HA2 0.207 4.173 3.960 0.009 0.000 0.227 68 G HA3 0.207 4.173 3.960 0.009 0.000 0.227 68 G C -0.065 174.874 174.900 0.065 0.000 1.291 68 G CA -0.221 44.924 45.100 0.075 0.000 0.904 68 G HN 0.677 nan 8.290 nan 0.000 0.577 69 G N -1.994 106.849 108.800 0.071 0.000 2.356 69 G HA2 0.559 4.524 3.960 0.009 0.000 0.266 69 G HA3 0.559 4.524 3.960 0.009 0.000 0.266 69 G C 0.305 175.236 174.900 0.052 0.000 1.312 69 G CA 1.005 46.140 45.100 0.058 0.000 0.922 69 G HN 2.420 nan 8.290 nan 0.000 0.480 70 S N -0.429 115.296 115.700 0.041 0.000 2.593 70 S HA 0.109 4.585 4.470 0.009 0.000 0.300 70 S C 1.821 176.432 174.600 0.019 0.000 1.267 70 S CA 0.480 58.702 58.200 0.037 0.000 1.065 70 S CB -0.120 63.098 63.200 0.029 0.000 0.807 70 S HN 0.638 nan 8.310 nan 0.000 0.499 71 I N 4.181 124.764 120.570 0.021 0.000 2.142 71 I HA -0.201 3.975 4.170 0.009 0.000 0.240 71 I C 2.675 178.749 176.117 -0.071 0.000 1.078 71 I CA 1.736 62.996 61.300 -0.068 0.000 1.343 71 I CB -0.657 37.285 38.000 -0.098 0.000 1.046 71 I HN 0.911 nan 8.210 nan 0.000 0.405 72 S N 1.258 116.950 115.700 -0.014 0.000 2.382 72 S HA -0.135 4.340 4.470 0.009 0.000 0.228 72 S C 2.219 176.825 174.600 0.010 0.000 1.027 72 S CA 0.841 59.037 58.200 -0.006 0.000 0.991 72 S CB -0.692 62.520 63.200 0.020 0.000 0.823 72 S HN 0.431 nan 8.310 nan 0.000 0.469 73 A N 2.322 125.152 122.820 0.017 0.000 1.865 73 A HA 0.119 4.445 4.320 0.009 0.000 0.217 73 A C 2.457 180.065 177.584 0.040 0.000 1.191 73 A CA 1.774 53.828 52.037 0.029 0.000 0.623 73 A CB -1.833 17.184 19.000 0.029 0.000 0.826 73 A HN 0.651 nan 8.150 nan 0.000 0.444 74 G N -1.403 107.413 108.800 0.025 0.000 2.432 74 G HA2 -0.184 3.782 3.960 0.009 0.000 0.219 74 G HA3 -0.184 3.782 3.960 0.009 0.000 0.219 74 G C 1.473 176.423 174.900 0.083 0.000 1.135 74 G CA 1.498 46.626 45.100 0.048 0.000 0.767 74 G HN 0.406 nan 8.290 nan 0.000 0.550 75 M N 1.137 120.750 119.600 0.020 0.000 2.200 75 M HA 0.319 4.805 4.480 0.009 0.000 0.265 75 M C 2.695 179.100 176.300 0.175 0.000 1.066 75 M CA 1.109 56.461 55.300 0.086 0.000 1.127 75 M CB -0.370 32.222 32.600 -0.014 0.000 1.379 75 M HN 0.225 nan 8.290 nan 0.000 0.420 76 A N 0.174 123.057 122.820 0.104 0.000 1.883 76 A HA -0.168 4.157 4.320 0.009 0.000 0.217 76 A C 2.168 179.812 177.584 0.101 0.000 1.186 76 A CA 1.962 54.052 52.037 0.088 0.000 0.624 76 A CB -1.106 17.928 19.000 0.057 0.000 0.822 76 A HN 0.542 nan 8.150 nan 0.000 0.444 77 I N -1.935 118.706 120.570 0.120 0.000 2.163 77 I HA -0.288 3.888 4.170 0.009 0.000 0.243 77 I C 2.494 178.706 176.117 0.157 0.000 1.085 77 I CA 1.943 63.315 61.300 0.121 0.000 1.347 77 I CB -0.545 37.532 38.000 0.128 0.000 1.044 77 I HN 0.549 nan 8.210 nan 0.000 0.408 78 Y N 2.261 122.644 120.300 0.138 0.000 2.097 78 Y HA -0.351 4.204 4.550 0.009 0.000 0.282 78 Y C 2.219 178.194 175.900 0.125 0.000 1.152 78 Y CA 1.918 60.127 58.100 0.182 0.000 1.136 78 Y CB -0.612 38.071 38.460 0.372 0.000 0.975 78 Y HN 0.186 nan 8.280 nan 0.000 0.498 79 D N -0.607 119.771 120.400 -0.037 0.000 2.149 79 D HA -0.191 4.455 4.640 0.009 0.000 0.194 79 D C 2.135 178.350 176.300 -0.142 0.000 1.001 79 D CA 2.254 56.171 54.000 -0.138 0.000 0.849 79 D CB -0.536 40.274 40.800 0.017 0.000 0.939 79 D HN 0.459 nan 8.370 nan 0.000 0.449 80 T N 0.417 114.933 114.554 -0.062 0.000 2.821 80 T HA -0.093 4.262 4.350 0.009 0.000 0.267 80 T C 2.149 176.806 174.700 -0.072 0.000 1.046 80 T CA 0.834 62.908 62.100 -0.044 0.000 1.139 80 T CB -0.114 68.752 68.868 -0.003 0.000 0.871 80 T HN 0.160 nan 8.240 nan 0.000 0.454 81 M N 0.606 120.149 119.600 -0.095 0.000 2.080 81 M HA -0.108 4.378 4.480 0.009 0.000 0.260 81 M C 2.481 178.687 176.300 -0.156 0.000 1.068 81 M CA 1.408 56.646 55.300 -0.104 0.000 1.109 81 M CB -0.658 31.890 32.600 -0.087 0.000 1.342 81 M HN 0.087 nan 8.290 nan 0.000 0.405 82 V N 0.452 120.194 119.914 -0.286 0.000 2.295 82 V HA -0.264 3.862 4.120 0.009 0.000 0.246 82 V C 2.317 178.332 176.094 -0.133 0.000 1.049 82 V CA 1.642 63.792 62.300 -0.250 0.000 1.024 82 V CB -0.703 30.889 31.823 -0.385 0.000 0.648 82 V HN 0.407 nan 8.190 nan 0.000 0.447 83 L N 1.073 122.226 121.223 -0.116 0.000 1.990 83 L HA -0.007 4.338 4.340 0.009 0.000 0.213 83 L C 1.592 178.436 176.870 -0.044 0.000 1.072 83 L CA 1.853 56.656 54.840 -0.063 0.000 0.755 83 L CB -0.802 41.229 42.059 -0.047 0.000 0.889 83 L HN 0.252 nan 8.230 nan 0.000 0.432 84 A N -0.228 122.566 122.820 -0.043 0.000 2.545 84 A HA 0.191 4.516 4.320 0.009 0.000 0.253 84 A C -1.394 176.175 177.584 -0.025 0.000 1.074 84 A CA -0.512 51.509 52.037 -0.026 0.000 0.760 84 A CB -0.543 18.445 19.000 -0.020 0.000 1.005 84 A HN 0.374 nan 8.150 nan 0.000 0.506 85 P HA -0.074 nan 4.420 nan 0.000 0.218 85 P C 0.584 177.877 177.300 -0.011 0.000 1.148 85 P CA 1.132 64.224 63.100 -0.013 0.000 0.822 85 P CB -0.400 31.296 31.700 -0.006 0.000 0.784 86 C N -1.283 118.013 119.300 -0.007 0.000 2.500 86 C HA 0.427 4.893 4.460 0.009 0.000 0.367 86 C C 0.446 175.432 174.990 -0.006 0.000 1.283 86 C CA -1.460 57.557 59.018 -0.002 0.000 2.456 86 C CB -0.218 27.526 27.740 0.006 0.000 2.457 86 C HN 0.063 nan 8.230 nan 0.000 0.632 87 D N 0.518 120.917 120.400 -0.001 0.000 2.399 87 D HA 0.382 5.027 4.640 0.009 0.000 0.241 87 D C -0.290 176.009 176.300 -0.001 0.000 1.133 87 D CA 0.452 54.449 54.000 -0.005 0.000 0.890 87 D CB 0.459 41.262 40.800 0.004 0.000 1.201 87 D HN 0.553 nan 8.370 nan 0.000 0.432 88 I N 1.695 122.255 120.570 -0.017 0.000 2.411 88 I HA 0.345 4.521 4.170 0.009 0.000 0.284 88 I C 0.020 176.124 176.117 -0.023 0.000 1.012 88 I CA -0.661 60.633 61.300 -0.011 0.000 1.119 88 I CB 1.539 39.525 38.000 -0.024 0.000 1.261 88 I HN 0.283 nan 8.210 nan 0.000 0.448 89 A N 4.533 127.366 122.820 0.021 0.000 2.354 89 A HA 0.719 5.045 4.320 0.009 0.000 0.269 89 A C -0.021 177.536 177.584 -0.044 0.000 1.109 89 A CA -0.054 51.992 52.037 0.014 0.000 0.800 89 A CB 0.456 19.550 19.000 0.157 0.000 1.045 89 A HN 0.596 nan 8.150 nan 0.000 0.489 90 T N 1.982 116.415 114.554 -0.202 0.000 2.824 90 T HA 0.570 4.926 4.350 0.009 0.000 0.282 90 T C -1.573 172.925 174.700 -0.338 0.000 0.993 90 T CA 0.136 62.121 62.100 -0.192 0.000 0.967 90 T CB 0.444 69.213 68.868 -0.166 0.000 0.960 90 T HN 0.400 nan 8.240 nan 0.000 0.441 91 Y N 1.219 121.381 120.300 -0.230 0.000 2.326 91 Y HA 0.573 5.126 4.550 0.006 0.000 0.329 91 Y C 0.260 176.113 175.900 -0.079 0.000 0.973 91 Y CA -1.215 56.763 58.100 -0.202 0.000 1.162 91 Y CB 1.322 39.397 38.460 -0.640 0.000 1.147 91 Y HN 0.773 nan 8.280 nan 0.000 0.456 92 A N 5.577 128.469 122.820 0.121 0.000 2.395 92 A HA 0.471 4.797 4.320 0.009 0.000 0.286 92 A C -0.134 177.560 177.584 0.183 0.000 1.193 92 A CA -0.251 51.858 52.037 0.119 0.000 0.852 92 A CB -0.123 18.923 19.000 0.077 0.000 1.118 92 A HN 0.820 nan 8.150 nan 0.000 0.524 93 M N 4.837 124.556 119.600 0.198 0.000 2.022 93 M HA 0.507 4.992 4.480 0.009 0.000 0.298 93 M C 0.651 177.062 176.300 0.185 0.000 0.909 93 M CA 0.930 56.367 55.300 0.229 0.000 0.914 93 M CB 0.473 33.261 32.600 0.313 0.000 1.486 93 M HN 1.430 nan 8.290 nan 0.000 0.415 94 G N 4.591 113.488 108.800 0.163 0.000 4.315 94 G HA2 -0.265 3.701 3.960 0.009 0.000 0.280 94 G HA3 -0.265 3.701 3.960 0.009 0.000 0.280 94 G C -0.392 174.576 174.900 0.113 0.000 1.649 94 G CA 0.306 45.484 45.100 0.131 0.000 1.108 94 G HN 0.731 nan 8.290 nan 0.000 0.667 95 M N 1.016 120.674 119.600 0.098 0.000 2.326 95 M HA 0.717 5.203 4.480 0.009 0.000 0.292 95 M C -1.190 175.148 176.300 0.064 0.000 1.081 95 M CA -0.231 55.113 55.300 0.073 0.000 0.919 95 M CB 2.066 34.694 32.600 0.047 0.000 1.634 95 M HN 1.658 nan 8.290 nan 0.000 0.451 96 A N 3.893 126.737 122.820 0.041 0.000 2.323 96 A HA 0.889 5.215 4.320 0.009 0.000 0.305 96 A C -1.027 176.559 177.584 0.004 0.000 1.275 96 A CA -0.374 51.674 52.037 0.019 0.000 0.804 96 A CB 0.652 19.644 19.000 -0.014 0.000 1.152 96 A HN 1.005 nan 8.150 nan 0.000 0.487 97 A N 1.901 124.742 122.820 0.035 0.000 2.384 97 A HA 0.889 5.215 4.320 0.009 0.000 0.312 97 A C 0.838 178.478 177.584 0.095 0.000 1.113 97 A CA 0.293 52.361 52.037 0.053 0.000 0.779 97 A CB 0.725 19.744 19.000 0.032 0.000 1.307 97 A HN 1.841 nan 8.150 nan 0.000 0.436 98 S N -0.574 115.216 115.700 0.151 0.000 4.046 98 S HA -0.265 4.211 4.470 0.009 0.000 0.572 98 S C 1.641 176.339 174.600 0.164 0.000 2.022 98 S CA 1.732 60.044 58.200 0.186 0.000 4.201 98 S CB -0.884 62.437 63.200 0.202 0.000 0.438 98 S HN 0.847 nan 8.310 nan 0.000 0.618 99 M N 1.472 121.149 119.600 0.127 0.000 2.346 99 M HA -0.054 4.432 4.480 0.009 0.000 0.263 99 M C 2.264 178.675 176.300 0.185 0.000 1.064 99 M CA 1.884 57.264 55.300 0.134 0.000 1.083 99 M CB -2.126 30.507 32.600 0.055 0.000 1.399 99 M HN 0.712 nan 8.290 nan 0.000 0.435 100 G N -0.212 108.666 108.800 0.131 0.000 2.402 100 G HA2 -0.215 3.751 3.960 0.009 0.000 0.216 100 G HA3 -0.215 3.751 3.960 0.009 0.000 0.216 100 G C 1.502 176.454 174.900 0.088 0.000 1.162 100 G CA 0.661 45.824 45.100 0.104 0.000 0.777 100 G HN 0.484 nan 8.290 nan 0.000 0.539 101 E N 0.354 120.599 120.200 0.075 0.000 2.051 101 E HA -0.172 4.183 4.350 0.009 0.000 0.192 101 E C 2.129 178.796 176.600 0.112 0.000 0.991 101 E CA 0.824 57.222 56.400 -0.003 0.000 0.799 101 E CB -0.458 29.195 29.700 -0.079 0.000 0.748 101 E HN 0.341 nan 8.360 nan 0.000 0.449 102 F N 1.439 121.436 119.950 0.079 0.000 2.091 102 F HA -0.222 4.314 4.527 0.014 0.000 0.299 102 F C 2.333 178.179 175.800 0.077 0.000 1.103 102 F CA 1.701 59.789 58.000 0.146 0.000 1.228 102 F CB -0.281 38.792 39.000 0.121 0.000 0.984 102 F HN 0.002 nan 8.300 nan 0.000 0.477 103 L N -0.600 120.761 121.223 0.231 0.000 2.093 103 L HA -0.180 4.166 4.340 0.009 0.000 0.208 103 L C 2.399 179.234 176.870 -0.059 0.000 1.085 103 L CA 0.856 55.755 54.840 0.097 0.000 0.755 103 L CB -0.825 41.335 42.059 0.168 0.000 0.904 103 L HN 0.287 nan 8.230 nan 0.000 0.435 104 L N 0.586 121.788 121.223 -0.034 0.000 2.013 104 L HA -0.210 4.136 4.340 0.009 0.000 0.212 104 L C 2.602 179.382 176.870 -0.150 0.000 1.073 104 L CA 2.164 56.959 54.840 -0.076 0.000 0.753 104 L CB -0.639 41.389 42.059 -0.050 0.000 0.890 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 A N -0.785 121.946 122.820 -0.148 0.000 2.067 105 A HA 0.053 4.379 4.320 0.009 0.000 0.219 105 A C 2.239 179.419 177.584 -0.673 0.000 1.158 105 A CA 1.332 53.250 52.037 -0.199 0.000 0.661 105 A CB -0.974 18.076 19.000 0.083 0.000 0.801 105 A HN 0.593 nan 8.150 nan 0.000 0.452 106 A N -0.293 121.992 122.820 -0.892 0.000 2.251 106 A HA 0.464 4.789 4.320 0.009 0.000 0.209 106 A C 1.376 178.630 177.584 -0.550 0.000 1.187 106 A CA 0.556 51.836 52.037 -1.262 0.000 0.823 106 A CB -0.881 17.571 19.000 -0.913 0.000 0.846 106 A HN 0.665 nan 8.150 nan 0.000 0.486 107 G N -0.368 108.209 108.800 -0.372 0.000 2.664 107 G HA2 0.356 4.321 3.960 0.009 0.000 0.242 107 G HA3 0.356 4.321 3.960 0.009 0.000 0.242 107 G C 0.123 174.897 174.900 -0.211 0.000 1.225 107 G CA 0.065 45.028 45.100 -0.230 0.000 0.849 107 G HN 0.198 nan 8.290 nan 0.000 0.581 108 T N 2.352 116.821 114.554 -0.141 0.000 2.866 108 T HA 0.054 4.409 4.350 0.009 0.000 0.293 108 T C 0.717 175.339 174.700 -0.129 0.000 1.005 108 T CA 0.340 62.375 62.100 -0.108 0.000 1.162 108 T CB 0.218 69.046 68.868 -0.066 0.000 0.968 108 T HN 0.357 nan 8.240 nan 0.000 0.530 109 K N 2.510 122.843 120.400 -0.112 0.000 2.484 109 K HA 0.237 4.563 4.320 0.009 0.000 0.280 109 K C 1.476 178.009 176.600 -0.112 0.000 1.013 109 K CA 0.691 56.905 56.287 -0.122 0.000 1.029 109 K CB 0.376 32.824 32.500 -0.086 0.000 0.902 109 K HN 0.974 nan 8.250 nan 0.000 0.481 110 G N 3.069 111.777 108.800 -0.153 0.000 2.284 110 G HA2 -0.272 3.693 3.960 0.009 0.000 0.216 110 G HA3 -0.272 3.693 3.960 0.009 0.000 0.216 110 G C 0.428 175.255 174.900 -0.121 0.000 1.009 110 G CA -0.178 44.865 45.100 -0.094 0.000 0.625 110 G HN 0.551 nan 8.290 nan 0.000 0.501 111 K N 0.512 120.780 120.400 -0.221 0.000 2.861 111 K HA 0.381 4.707 4.320 0.009 0.000 0.210 111 K C 0.226 176.486 176.600 -0.567 0.000 1.112 111 K CA -0.339 55.764 56.287 -0.306 0.000 1.076 111 K CB 0.684 33.160 32.500 -0.041 0.000 0.853 111 K HN 0.203 nan 8.250 nan 0.000 0.463 112 R N 0.689 120.774 120.500 -0.692 0.000 2.265 112 R HA 0.338 4.684 4.340 0.009 0.000 0.328 112 R C -1.160 174.719 176.300 -0.701 0.000 0.969 112 R CA -0.453 55.309 56.100 -0.564 0.000 0.832 112 R CB 0.703 30.798 30.300 -0.342 0.000 1.139 112 R HN 0.035 nan 8.270 nan 0.000 0.457 113 Y N 0.550 120.659 120.300 -0.319 0.000 2.485 113 Y HA 0.697 5.243 4.550 -0.006 0.000 0.345 113 Y C 0.082 175.932 175.900 -0.085 0.000 0.998 113 Y CA -1.191 56.790 58.100 -0.199 0.000 1.059 113 Y CB 2.157 40.409 38.460 -0.347 0.000 1.234 113 Y HN 0.553 nan 8.280 nan 0.000 0.461 114 A N 3.309 126.227 122.820 0.164 0.000 2.355 114 A HA 0.737 5.062 4.320 0.009 0.000 0.317 114 A C -0.996 176.697 177.584 0.182 0.000 1.094 114 A CA -0.778 51.349 52.037 0.151 0.000 0.764 114 A CB 0.670 19.734 19.000 0.106 0.000 1.230 114 A HN 0.788 nan 8.150 nan 0.000 0.448 115 L N 2.692 124.028 121.223 0.190 0.000 2.436 115 L HA 0.216 4.562 4.340 0.009 0.000 0.265 115 L C -1.395 175.541 176.870 0.110 0.000 1.168 115 L CA -1.647 53.295 54.840 0.170 0.000 0.815 115 L CB 0.784 42.962 42.059 0.198 0.000 1.109 115 L HN 0.515 nan 8.230 nan 0.000 0.462 116 P HA -0.150 nan 4.420 nan 0.000 0.217 116 P C 0.622 177.817 177.300 -0.175 0.000 1.148 116 P CA 1.606 64.638 63.100 -0.113 0.000 0.828 116 P CB 0.127 31.678 31.700 -0.249 0.000 0.783 117 H N -2.047 117.088 119.070 0.109 0.000 2.549 117 H HA 0.455 5.017 4.556 0.010 0.000 0.279 117 H C 0.699 176.102 175.328 0.125 0.000 1.018 117 H CA -0.388 55.727 56.048 0.112 0.000 1.175 117 H CB -0.168 29.650 29.762 0.092 0.000 1.485 117 H HN 0.063 nan 8.280 nan 0.000 0.543 118 A N 2.199 125.140 122.820 0.202 0.000 2.466 118 A HA 0.317 4.643 4.320 0.009 0.000 0.238 118 A C 0.604 178.300 177.584 0.188 0.000 1.074 118 A CA -0.269 51.874 52.037 0.177 0.000 0.774 118 A CB 0.194 19.286 19.000 0.153 0.000 1.015 118 A HN 0.581 nan 8.150 nan 0.000 0.498 119 R N 0.766 121.375 120.500 0.181 0.000 2.725 119 R HA 0.688 5.033 4.340 0.009 0.000 0.277 119 R C -2.090 174.313 176.300 0.172 0.000 0.987 119 R CA -0.741 55.502 56.100 0.239 0.000 0.901 119 R CB 1.013 31.536 30.300 0.373 0.000 1.207 119 R HN 0.345 nan 8.270 nan 0.000 0.463 120 I N 2.909 123.584 120.570 0.175 0.000 2.354 120 I HA 0.324 4.500 4.170 0.009 0.000 0.292 120 I C -0.431 175.787 176.117 0.167 0.000 0.989 120 I CA -0.768 60.534 61.300 0.003 0.000 1.188 120 I CB 1.706 39.476 38.000 -0.384 0.000 1.342 120 I HN 0.390 nan 8.210 nan 0.000 0.457 121 L N 6.735 128.017 121.223 0.098 0.000 2.325 121 L HA 0.535 4.880 4.340 0.009 0.000 0.281 121 L C -0.263 176.705 176.870 0.162 0.000 1.004 121 L CA -0.450 54.504 54.840 0.190 0.000 0.823 121 L CB 1.526 43.658 42.059 0.123 0.000 1.236 121 L HN 0.567 nan 8.230 nan 0.000 0.415 122 M N 2.826 122.582 119.600 0.261 0.000 2.342 122 M HA 0.348 4.833 4.480 0.009 0.000 0.332 122 M C -0.777 175.718 176.300 0.325 0.000 1.166 122 M CA -0.266 55.204 55.300 0.284 0.000 1.086 122 M CB 1.273 34.085 32.600 0.354 0.000 1.541 122 M HN 0.452 nan 8.290 nan 0.000 0.462 123 H N 0.770 119.951 119.070 0.184 0.000 3.099 123 H HA 0.202 4.763 4.556 0.009 0.000 0.342 123 H C -1.265 174.169 175.328 0.177 0.000 1.054 123 H CA -0.750 55.391 56.048 0.154 0.000 1.328 123 H CB 1.231 31.061 29.762 0.113 0.000 1.876 123 H HN 0.576 nan 8.280 nan 0.000 0.495 124 Q N 6.144 125.797 119.800 -0.244 0.000 2.242 124 Q HA 0.211 4.556 4.340 0.009 0.000 0.284 124 Q C -2.305 173.451 176.000 -0.406 0.000 1.130 124 Q CA -0.950 54.750 55.803 -0.172 0.000 0.940 124 Q CB 0.595 29.299 28.738 -0.058 0.000 1.146 124 Q HN 0.446 nan 8.270 nan 0.000 0.388 125 P HA 0.225 nan 4.420 nan 0.000 0.286 125 P C -0.461 176.906 177.300 0.112 0.000 1.261 125 P CA -0.470 62.597 63.100 -0.053 0.000 0.821 125 P CB 0.684 32.379 31.700 -0.009 0.000 1.013 137 A N 1.494 124.315 122.820 0.002 0.000 1.917 137 A HA -0.185 4.141 4.320 0.009 0.000 0.219 137 A C 2.073 179.666 177.584 0.015 0.000 1.182 137 A CA 2.341 54.383 52.037 0.009 0.000 0.633 137 A CB -0.756 18.248 19.000 0.008 0.000 0.819 137 A HN 0.434 nan 8.150 nan 0.000 0.448 138 I N -0.041 120.536 120.570 0.012 0.000 2.163 138 I HA -0.322 3.854 4.170 0.009 0.000 0.243 138 I C 2.673 178.804 176.117 0.024 0.000 1.085 138 I CA 1.895 63.205 61.300 0.016 0.000 1.347 138 I CB -0.544 37.462 38.000 0.011 0.000 1.044 138 I HN 0.412 nan 8.210 nan 0.000 0.408 139 Q N 0.312 120.122 119.800 0.018 0.000 2.226 139 Q HA -0.138 4.207 4.340 0.009 0.000 0.204 139 Q C 2.416 178.451 176.000 0.058 0.000 0.975 139 Q CA 1.452 57.270 55.803 0.025 0.000 0.866 139 Q CB -0.384 28.349 28.738 -0.007 0.000 0.915 139 Q HN 0.624 nan 8.270 nan 0.000 0.440 140 A N 1.477 124.327 122.820 0.050 0.000 1.873 140 A HA -0.231 4.095 4.320 0.009 0.000 0.215 140 A C 1.857 179.509 177.584 0.113 0.000 1.186 140 A CA 1.412 53.502 52.037 0.089 0.000 0.616 140 A CB -0.435 18.598 19.000 0.054 0.000 0.823 140 A HN 0.309 nan 8.150 nan 0.000 0.442 141 E N -0.269 119.971 120.200 0.067 0.000 2.048 141 E HA -0.286 4.070 4.350 0.009 0.000 0.202 141 E C 2.356 178.988 176.600 0.053 0.000 1.021 141 E CA 1.902 58.332 56.400 0.050 0.000 0.825 141 E CB -0.236 29.483 29.700 0.032 0.000 0.756 141 E HN 0.715 nan 8.360 nan 0.000 0.454 142 Q N -0.478 119.360 119.800 0.063 0.000 2.096 142 Q HA -0.208 4.138 4.340 0.009 0.000 0.204 142 Q C 2.148 178.194 176.000 0.077 0.000 0.982 142 Q CA 1.402 57.239 55.803 0.057 0.000 0.850 142 Q CB -0.286 28.489 28.738 0.061 0.000 0.901 142 Q HN 0.277 nan 8.270 nan 0.000 0.422 143 F N 1.218 121.146 119.950 -0.037 0.000 2.102 143 F HA -0.144 4.389 4.527 0.010 0.000 0.298 143 F C 2.240 178.002 175.800 -0.063 0.000 1.105 143 F CA 1.193 59.161 58.000 -0.054 0.000 1.239 143 F CB -0.482 38.490 39.000 -0.047 0.000 0.991 143 F HN 0.004 nan 8.300 nan 0.000 0.474 144 A N -0.186 122.614 122.820 -0.033 0.000 1.883 144 A HA -0.166 4.160 4.320 0.009 0.000 0.217 144 A C 2.358 179.844 177.584 -0.163 0.000 1.186 144 A CA 2.147 54.114 52.037 -0.117 0.000 0.624 144 A CB -1.432 17.569 19.000 0.001 0.000 0.822 144 A HN 0.268 nan 8.150 nan 0.000 0.444 145 V N -0.449 119.404 119.914 -0.102 0.000 2.295 145 V HA -0.244 3.882 4.120 0.009 0.000 0.246 145 V C 2.375 178.382 176.094 -0.146 0.000 1.049 145 V CA 2.108 64.353 62.300 -0.090 0.000 1.024 145 V CB -0.488 31.308 31.823 -0.044 0.000 0.648 145 V HN 0.634 nan 8.190 nan 0.000 0.447 146 I N -0.632 119.822 120.570 -0.195 0.000 2.617 146 I HA -0.161 4.015 4.170 0.009 0.000 0.256 146 I C 2.483 178.363 176.117 -0.396 0.000 1.167 146 I CA 1.310 62.468 61.300 -0.236 0.000 1.469 146 I CB -0.135 37.764 38.000 -0.168 0.000 1.098 146 I HN 0.229 nan 8.210 nan 0.000 0.436 147 K N 1.046 121.095 120.400 -0.585 0.000 2.025 147 K HA -0.254 4.072 4.320 0.009 0.000 0.207 147 K C 2.256 178.495 176.600 -0.602 0.000 1.049 147 K CA 1.464 57.294 56.287 -0.762 0.000 0.933 147 K CB -0.097 31.837 32.500 -0.943 0.000 0.714 147 K HN 0.149 nan 8.250 nan 0.000 0.438 148 K N 0.626 120.841 120.400 -0.308 0.000 2.057 148 K HA -0.220 4.106 4.320 0.009 0.000 0.207 148 K C 2.012 178.560 176.600 -0.087 0.000 1.049 148 K CA 1.866 58.100 56.287 -0.088 0.000 0.931 148 K CB -0.028 32.447 32.500 -0.040 0.000 0.714 148 K HN 0.067 nan 8.250 nan 0.000 0.440 149 E N 0.919 121.032 120.200 -0.146 0.000 2.106 149 E HA -0.185 4.171 4.350 0.009 0.000 0.192 149 E C 1.909 178.431 176.600 -0.131 0.000 0.984 149 E CA 1.312 57.647 56.400 -0.109 0.000 0.806 149 E CB -0.143 29.499 29.700 -0.098 0.000 0.750 149 E HN 0.329 nan 8.360 nan 0.000 0.458 150 M N -0.726 118.717 119.600 -0.261 0.000 2.067 150 M HA -0.158 4.327 4.480 0.009 0.000 0.260 150 M C 1.837 178.117 176.300 -0.033 0.000 1.069 150 M CA 1.689 56.820 55.300 -0.282 0.000 1.117 150 M CB -0.385 31.879 32.600 -0.560 0.000 1.334 150 M HN 0.217 nan 8.290 nan 0.000 0.407 151 F N 0.036 119.950 119.950 -0.061 0.000 2.087 151 F HA -0.342 4.190 4.527 0.008 0.000 0.299 151 F C 2.800 178.562 175.800 -0.063 0.000 1.100 151 F CA 1.427 59.409 58.000 -0.029 0.000 1.226 151 F CB -0.595 38.380 39.000 -0.043 0.000 0.983 151 F HN 0.255 nan 8.300 nan 0.000 0.479 152 R N 0.835 121.394 120.500 0.100 0.000 2.094 152 R HA -0.223 4.123 4.340 0.009 0.000 0.239 152 R C 2.165 178.375 176.300 -0.150 0.000 1.137 152 R CA 1.818 57.906 56.100 -0.021 0.000 0.943 152 R CB -0.645 29.635 30.300 -0.033 0.000 0.850 152 R HN 0.332 nan 8.270 nan 0.000 0.433 153 L N 0.004 121.094 121.223 -0.222 0.000 2.109 153 L HA -0.135 4.211 4.340 0.009 0.000 0.207 153 L C 2.276 178.489 176.870 -1.095 0.000 1.086 153 L CA 1.238 55.674 54.840 -0.672 0.000 0.760 153 L CB -0.473 41.227 42.059 -0.599 0.000 0.910 153 L HN 0.375 nan 8.230 nan 0.000 0.437 154 N N -0.299 118.176 118.700 -0.376 0.000 2.084 154 N HA -0.211 4.535 4.740 0.009 0.000 0.190 154 N C 1.949 177.384 175.510 -0.125 0.000 1.030 154 N CA 1.043 54.022 53.050 -0.118 0.000 0.849 154 N CB 0.001 38.661 38.487 0.288 0.000 1.012 154 N HN 0.320 nan 8.380 nan 0.000 0.423 155 A N 1.193 123.952 122.820 -0.101 0.000 1.892 155 A HA -0.264 4.062 4.320 0.009 0.000 0.218 155 A C 2.014 179.495 177.584 -0.171 0.000 1.188 155 A CA 1.794 53.761 52.037 -0.116 0.000 0.631 155 A CB -0.824 18.123 19.000 -0.088 0.000 0.822 155 A HN 0.543 nan 8.150 nan 0.000 0.447 156 E N -0.892 119.158 120.200 -0.251 0.000 2.051 156 E HA -0.176 4.180 4.350 0.009 0.000 0.192 156 E C 1.812 178.354 176.600 -0.097 0.000 0.991 156 E CA 1.188 57.465 56.400 -0.205 0.000 0.799 156 E CB -0.313 29.242 29.700 -0.242 0.000 0.748 156 E HN 0.722 nan 8.360 nan 0.000 0.449 157 F N -0.096 119.778 119.950 -0.128 0.000 2.202 157 F HA -0.155 4.381 4.527 0.015 0.000 0.301 157 F C 2.567 178.269 175.800 -0.163 0.000 1.082 157 F CA 0.946 58.855 58.000 -0.153 0.000 1.313 157 F CB 0.016 38.890 39.000 -0.210 0.000 1.024 157 F HN 0.127 nan 8.300 nan 0.000 0.495 158 T N -1.760 112.791 114.554 -0.006 0.000 2.990 158 T HA 0.258 4.614 4.350 0.009 0.000 0.250 158 T C 1.429 175.980 174.700 -0.249 0.000 1.041 158 T CA 0.870 62.872 62.100 -0.164 0.000 1.010 158 T CB 0.033 68.769 68.868 -0.219 0.000 1.003 158 T HN 0.444 nan 8.240 nan 0.000 0.499 159 G N 1.453 110.140 108.800 -0.187 0.000 2.159 159 G HA2 -0.185 3.781 3.960 0.009 0.000 0.256 159 G HA3 -0.185 3.781 3.960 0.009 0.000 0.256 159 G C -0.013 174.750 174.900 -0.229 0.000 0.977 159 G CA 0.030 45.017 45.100 -0.189 0.000 0.652 159 G HN 0.516 nan 8.290 nan 0.000 0.531 160 Q N 0.099 119.734 119.800 -0.276 0.000 2.204 160 Q HA 0.513 4.859 4.340 0.009 0.000 0.254 160 Q C -2.519 173.373 176.000 -0.180 0.000 0.981 160 Q CA -1.806 53.824 55.803 -0.289 0.000 0.897 160 Q CB 1.230 29.701 28.738 -0.445 0.000 1.273 160 Q HN 0.205 nan 8.270 nan 0.000 0.464 161 P HA 0.158 nan 4.420 nan 0.000 0.271 161 P C 0.672 177.914 177.300 -0.097 0.000 1.218 161 P CA -0.060 62.976 63.100 -0.107 0.000 0.780 161 P CB 0.542 32.187 31.700 -0.091 0.000 0.901 162 I N 0.848 121.367 120.570 -0.086 0.000 2.248 162 I HA -0.318 3.858 4.170 0.009 0.000 0.248 162 I C 1.718 177.753 176.117 -0.138 0.000 1.107 162 I CA 1.691 62.936 61.300 -0.093 0.000 1.373 162 I CB -0.661 37.301 38.000 -0.063 0.000 1.055 162 I HN 0.388 nan 8.210 nan 0.000 0.418 163 E N 0.674 120.809 120.200 -0.108 0.000 2.097 163 E HA -0.239 4.116 4.350 0.009 0.000 0.196 163 E C 2.285 178.825 176.600 -0.100 0.000 1.000 163 E CA 1.276 57.612 56.400 -0.107 0.000 0.804 163 E CB -0.230 29.427 29.700 -0.071 0.000 0.740 163 E HN 0.351 nan 8.360 nan 0.000 0.454 164 R N -0.007 120.452 120.500 -0.069 0.000 2.075 164 R HA -0.039 4.306 4.340 0.009 0.000 0.226 164 R C 2.027 178.346 176.300 0.031 0.000 1.114 164 R CA 0.722 56.816 56.100 -0.009 0.000 0.972 164 R CB -0.041 30.256 30.300 -0.006 0.000 0.869 164 R HN 0.129 nan 8.270 nan 0.000 0.437 165 I N 1.555 122.120 120.570 -0.008 0.000 2.151 165 I HA -0.287 3.889 4.170 0.009 0.000 0.243 165 I C 1.956 177.963 176.117 -0.183 0.000 1.080 165 I CA 1.683 62.994 61.300 0.018 0.000 1.339 165 I CB -1.084 36.926 38.000 0.017 0.000 1.039 165 I HN 0.300 nan 8.210 nan 0.000 0.409 166 E N 0.743 120.667 120.200 -0.459 0.000 2.017 166 E HA -0.179 4.177 4.350 0.009 0.000 0.193 166 E C 2.345 178.812 176.600 -0.221 0.000 0.997 166 E CA 1.425 57.452 56.400 -0.622 0.000 0.804 166 E CB -0.207 29.130 29.700 -0.605 0.000 0.757 166 E HN 0.473 nan 8.360 nan 0.000 0.448 167 A N 1.688 124.436 122.820 -0.121 0.000 1.917 167 A HA -0.263 4.063 4.320 0.009 0.000 0.219 167 A C 1.737 179.334 177.584 0.021 0.000 1.182 167 A CA 2.066 54.083 52.037 -0.034 0.000 0.633 167 A CB -0.513 18.477 19.000 -0.017 0.000 0.819 167 A HN 0.151 nan 8.150 nan 0.000 0.448 168 D N -0.522 119.915 120.400 0.063 0.000 2.183 168 D HA -0.031 4.614 4.640 0.009 0.000 0.203 168 D C 2.256 178.640 176.300 0.140 0.000 0.969 168 D CA 1.354 55.428 54.000 0.125 0.000 0.842 168 D CB -0.208 40.731 40.800 0.232 0.000 0.957 168 D HN 0.398 nan 8.370 nan 0.000 0.484 169 S N 0.775 116.554 115.700 0.132 0.000 2.383 169 S HA -0.114 4.361 4.470 0.009 0.000 0.227 169 S C 1.380 176.058 174.600 0.130 0.000 1.026 169 S CA 0.826 59.132 58.200 0.175 0.000 0.981 169 S CB -0.065 63.282 63.200 0.245 0.000 0.818 169 S HN 0.207 nan 8.310 nan 0.000 0.472 170 D N 1.660 122.108 120.400 0.081 0.000 2.117 170 D HA -0.121 4.525 4.640 0.009 0.000 0.197 170 D C 1.968 178.318 176.300 0.083 0.000 0.987 170 D CA 0.955 54.998 54.000 0.070 0.000 0.829 170 D CB -0.269 40.555 40.800 0.040 0.000 0.961 170 D HN 0.549 nan 8.370 nan 0.000 0.460 171 R N 0.564 121.112 120.500 0.080 0.000 2.319 171 R HA 0.005 4.351 4.340 0.009 0.000 0.204 171 R C -0.287 176.077 176.300 0.105 0.000 0.954 171 R CA 0.213 56.359 56.100 0.077 0.000 1.066 171 R CB -0.058 30.272 30.300 0.050 0.000 0.991 171 R HN -0.223 nan 8.270 nan 0.000 0.486 172 D N 1.447 121.935 120.400 0.148 0.000 2.751 172 D HA -0.194 4.451 4.640 0.009 0.000 0.233 172 D C -0.597 175.812 176.300 0.181 0.000 1.149 172 D CA 0.994 55.112 54.000 0.197 0.000 0.682 172 D CB -0.650 40.265 40.800 0.193 0.000 1.068 172 D HN 0.515 nan 8.370 nan 0.000 0.429 173 R N 0.910 121.487 120.500 0.128 0.000 2.538 173 R HA 0.116 4.461 4.340 0.009 0.000 0.282 173 R C 0.687 177.013 176.300 0.043 0.000 1.009 173 R CA 0.038 56.136 56.100 -0.004 0.000 1.063 173 R CB 0.352 30.577 30.300 -0.125 0.000 0.945 173 R HN 0.304 nan 8.270 nan 0.000 0.414 174 W N 4.813 125.956 121.300 -0.262 0.000 2.655 174 W HA 0.563 5.228 4.660 0.008 0.000 0.358 174 W C -1.889 174.377 176.519 -0.422 0.000 1.100 174 W CA -1.372 55.873 57.345 -0.167 0.000 1.195 174 W CB 0.402 29.830 29.460 -0.054 0.000 1.403 174 W HN 0.348 nan 8.180 nan 0.000 0.589 175 F N 0.389 120.344 119.950 0.008 0.000 2.588 175 F HA 0.388 4.922 4.527 0.013 0.000 0.310 175 F C 0.618 176.388 175.800 -0.049 0.000 1.082 175 F CA -0.903 56.998 58.000 -0.166 0.000 0.929 175 F CB 2.096 41.083 39.000 -0.021 0.000 1.254 175 F HN 0.141 nan 8.300 nan 0.000 0.455 176 T N 0.956 115.525 114.554 0.024 0.000 2.849 176 T HA 0.407 4.763 4.350 0.009 0.000 0.284 176 T C 1.199 175.992 174.700 0.156 0.000 1.004 176 T CA 0.367 62.527 62.100 0.099 0.000 1.021 176 T CB 1.446 70.305 68.868 -0.015 0.000 1.013 176 T HN 0.749 nan 8.240 nan 0.000 0.527 177 A N 1.925 124.826 122.820 0.135 0.000 1.917 177 A HA -0.063 4.262 4.320 0.009 0.000 0.219 177 A C 2.504 180.147 177.584 0.098 0.000 1.182 177 A CA 2.258 54.362 52.037 0.112 0.000 0.633 177 A CB -1.208 17.841 19.000 0.082 0.000 0.819 177 A HN 0.923 nan 8.150 nan 0.000 0.448 178 A N -0.263 122.603 122.820 0.078 0.000 1.877 178 A HA -0.186 4.140 4.320 0.009 0.000 0.216 178 A C 1.918 179.558 177.584 0.094 0.000 1.186 178 A CA 1.710 53.786 52.037 0.065 0.000 0.620 178 A CB -0.600 18.425 19.000 0.042 0.000 0.822 178 A HN 0.648 nan 8.150 nan 0.000 0.443 179 E N -0.220 120.055 120.200 0.124 0.000 2.106 179 E HA -0.062 4.293 4.350 0.009 0.000 0.192 179 E C 2.229 179.027 176.600 0.330 0.000 0.984 179 E CA 0.865 57.395 56.400 0.218 0.000 0.806 179 E CB -0.281 29.536 29.700 0.195 0.000 0.750 179 E HN 0.621 nan 8.360 nan 0.000 0.458 180 A N 1.217 124.207 122.820 0.283 0.000 1.930 180 A HA -0.140 4.185 4.320 0.009 0.000 0.217 180 A C 2.170 179.857 177.584 0.171 0.000 1.175 180 A CA 0.899 53.089 52.037 0.256 0.000 0.627 180 A CB -0.453 18.669 19.000 0.202 0.000 0.815 180 A HN 0.239 nan 8.150 nan 0.000 0.443 181 L N -0.055 121.230 121.223 0.102 0.000 2.046 181 L HA -0.133 4.212 4.340 0.009 0.000 0.208 181 L C 2.143 179.012 176.870 -0.001 0.000 1.077 181 L CA 2.371 57.226 54.840 0.026 0.000 0.747 181 L CB -0.529 41.538 42.059 0.014 0.000 0.896 181 L HN 0.497 nan 8.230 nan 0.000 0.432 182 E N -1.502 118.724 120.200 0.042 0.000 2.077 182 E HA -0.276 4.080 4.350 0.009 0.000 0.193 182 E C 2.056 178.654 176.600 -0.004 0.000 0.989 182 E CA 1.550 57.965 56.400 0.026 0.000 0.800 182 E CB -0.289 29.453 29.700 0.070 0.000 0.746 182 E HN 0.629 nan 8.360 nan 0.000 0.452 183 Y N -0.161 120.054 120.300 -0.141 0.000 2.352 183 Y HA -0.094 4.461 4.550 0.008 0.000 0.292 183 Y C 1.365 176.986 175.900 -0.466 0.000 1.136 183 Y CA 1.563 59.477 58.100 -0.311 0.000 1.227 183 Y CB 0.452 38.605 38.460 -0.512 0.000 0.991 183 Y HN 0.157 nan 8.280 nan 0.000 0.545 184 G N -1.906 106.734 108.800 -0.268 0.000 2.154 184 G HA2 -0.268 3.698 3.960 0.009 0.000 0.186 184 G HA3 -0.268 3.698 3.960 0.009 0.000 0.186 184 G C 0.682 175.437 174.900 -0.241 0.000 1.000 184 G CA 0.052 44.988 45.100 -0.273 0.000 0.664 184 G HN 0.406 nan 8.290 nan 0.000 0.513 185 F N -0.214 119.697 119.950 -0.064 0.000 2.502 185 F HA 0.409 4.940 4.527 0.006 0.000 0.298 185 F C 1.359 177.077 175.800 -0.136 0.000 1.111 185 F CA 1.038 58.981 58.000 -0.094 0.000 1.445 185 F CB 0.429 39.345 39.000 -0.141 0.000 1.081 185 F HN 0.149 nan 8.300 nan 0.000 0.558 186 V N -0.371 119.549 119.914 0.010 0.000 3.048 186 V HA 0.108 4.234 4.120 0.009 0.000 0.303 186 V C -0.462 175.508 176.094 -0.206 0.000 1.214 186 V CA -0.838 61.407 62.300 -0.091 0.000 0.984 186 V CB 2.187 34.001 31.823 -0.016 0.000 1.054 186 V HN -0.098 nan 8.190 nan 0.000 0.430 187 D N 0.916 121.096 120.400 -0.367 0.000 2.301 187 D HA 0.161 4.807 4.640 0.009 0.000 0.206 187 D C 0.134 175.947 176.300 -0.812 0.000 0.979 187 D CA 0.881 54.519 54.000 -0.603 0.000 0.874 187 D CB 0.400 40.750 40.800 -0.751 0.000 0.968 187 D HN 0.579 nan 8.370 nan 0.000 0.510 188 H N -0.549 118.400 119.070 -0.201 0.000 2.961 188 H HA 0.435 4.992 4.556 0.001 0.000 0.371 188 H C -0.445 174.908 175.328 0.043 0.000 1.190 188 H CA -0.605 55.410 56.048 -0.056 0.000 1.138 188 H CB 2.117 31.882 29.762 0.004 0.000 1.816 188 H HN -0.186 nan 8.280 nan 0.000 0.551 189 I N 3.587 124.276 120.570 0.199 0.000 2.339 189 I HA 0.233 4.409 4.170 0.009 0.000 0.290 189 I C 0.427 176.660 176.117 0.193 0.000 0.994 189 I CA -0.531 60.870 61.300 0.169 0.000 1.191 189 I CB 0.985 39.045 38.000 0.100 0.000 1.343 189 I HN 0.249 nan 8.210 nan 0.000 0.458 190 I N 3.733 124.429 120.570 0.210 0.000 2.385 190 I HA 0.421 4.597 4.170 0.009 0.000 0.294 190 I C 0.481 176.660 176.117 0.105 0.000 0.988 190 I CA -0.370 61.025 61.300 0.160 0.000 1.265 190 I CB 1.343 39.429 38.000 0.143 0.000 1.388 190 I HN 0.510 nan 8.210 nan 0.000 0.480 191 T N 3.174 117.772 114.554 0.074 0.000 3.535 191 T HA 0.175 4.531 4.350 0.009 0.000 0.223 191 T C 0.884 175.609 174.700 0.041 0.000 0.933 191 T CA 0.127 62.258 62.100 0.052 0.000 1.445 191 T CB 0.048 68.939 68.868 0.039 0.000 1.286 191 T HN 0.466 nan 8.240 nan 0.000 0.436 192 R N 0.874 121.388 120.500 0.023 0.000 2.531 192 R HA 0.639 4.985 4.340 0.009 0.000 0.273 192 R C -0.189 176.115 176.300 0.007 0.000 1.070 192 R CA -0.383 55.716 56.100 -0.001 0.000 1.112 192 R CB 0.721 31.001 30.300 -0.033 0.000 1.049 192 R HN 0.459 nan 8.270 nan 0.000 0.508 193 A N 1.416 124.233 122.820 -0.005 0.000 2.239 193 A HA 0.513 4.839 4.320 0.009 0.000 0.303 193 A C -0.454 177.189 177.584 0.099 0.000 1.114 193 A CA 0.133 52.185 52.037 0.025 0.000 0.871 193 A CB 0.555 19.566 19.000 0.019 0.000 1.201 193 A HN 0.950 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.058 119.070 -0.020 0.000 2.539 194 H HA 0.000 4.563 4.556 0.012 0.000 0.296 194 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 194 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496