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 2otx_1_A DATA FIRST_RESID 12 DATA SEQUENCE GSPEEIRNLL ADVETFVADT LKGENLSKKA KEKRESLIKK IKDVKSVYLQ DATA SEQUENCE EFQXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXFPPIAA DATA SEQUENCE QDLPFVIKAG YLEKRRKDHS FLGFEWQKRW CALSKTVFYY YGSDKDKQQK DATA SEQUENCE GEFAIDGYDV RMNNTLRKDG KKDCCFEICA PDKRIYQFTA ASPKDAEEWV DATA SEQUENCE QQLKFILQDL G 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 12 G C 0.000 174.912 174.900 0.020 0.000 0.946 12 G CA 0.000 45.112 45.100 0.020 0.000 0.502 13 S N 2.736 118.443 115.700 0.012 0.000 2.475 13 S HA 0.515 4.989 4.470 0.006 0.000 0.249 13 S C -1.291 173.300 174.600 -0.014 0.000 1.298 13 S CA -0.844 57.356 58.200 -0.000 0.000 1.125 13 S CB 1.590 64.779 63.200 -0.018 0.000 1.054 13 S HN 0.230 nan 8.310 nan 0.000 0.484 14 P HA -0.153 nan 4.420 nan 0.000 0.214 14 P C 1.158 178.394 177.300 -0.106 0.000 1.163 14 P CA 1.122 64.229 63.100 0.012 0.000 0.889 14 P CB 0.227 31.959 31.700 0.053 0.000 0.790 15 E N -0.121 119.994 120.200 -0.142 0.000 2.097 15 E HA -0.265 4.089 4.350 0.006 0.000 0.196 15 E C 2.058 178.528 176.600 -0.217 0.000 1.000 15 E CA 1.558 57.830 56.400 -0.212 0.000 0.804 15 E CB -0.473 29.089 29.700 -0.230 0.000 0.740 15 E HN 0.596 nan 8.360 nan 0.000 0.454 16 E N 0.707 120.806 120.200 -0.168 0.000 2.274 16 E HA -0.150 4.204 4.350 0.006 0.000 0.194 16 E C 1.905 178.402 176.600 -0.170 0.000 0.996 16 E CA 0.619 56.918 56.400 -0.167 0.000 0.840 16 E CB 0.058 29.677 29.700 -0.136 0.000 0.772 16 E HN 0.171 nan 8.360 nan 0.000 0.491 17 I N 1.616 122.093 120.570 -0.155 0.000 2.277 17 I HA -0.099 4.075 4.170 0.006 0.000 0.243 17 I C 2.460 178.417 176.117 -0.267 0.000 1.094 17 I CA 0.985 62.194 61.300 -0.152 0.000 1.393 17 I CB -0.923 37.044 38.000 -0.055 0.000 1.078 17 I HN 0.170 nan 8.210 nan 0.000 0.417 18 R N 0.860 121.154 120.500 -0.343 0.000 2.152 18 R HA -0.151 4.193 4.340 0.006 0.000 0.232 18 R C 1.896 177.904 176.300 -0.486 0.000 1.117 18 R CA 1.079 56.845 56.100 -0.556 0.000 0.981 18 R CB -0.356 29.621 30.300 -0.538 0.000 0.870 18 R HN 0.440 nan 8.270 nan 0.000 0.451 19 N N 1.153 119.652 118.700 -0.335 0.000 2.120 19 N HA -0.171 4.573 4.740 0.006 0.000 0.188 19 N C 1.731 177.096 175.510 -0.240 0.000 1.024 19 N CA 0.970 53.862 53.050 -0.264 0.000 0.852 19 N CB -0.272 38.078 38.487 -0.228 0.000 1.003 19 N HN 0.130 nan 8.380 nan 0.000 0.424 20 L N 1.003 122.081 121.223 -0.242 0.000 2.027 20 L HA 0.009 4.353 4.340 0.006 0.000 0.206 20 L C 1.977 178.706 176.870 -0.235 0.000 1.074 20 L CA 1.288 56.006 54.840 -0.202 0.000 0.745 20 L CB -0.541 41.419 42.059 -0.165 0.000 0.898 20 L HN 0.089 nan 8.230 nan 0.000 0.433 21 L N -0.650 120.337 121.223 -0.395 0.000 2.141 21 L HA -0.127 4.217 4.340 0.006 0.000 0.209 21 L C 2.694 179.361 176.870 -0.339 0.000 1.094 21 L CA 0.935 55.495 54.840 -0.465 0.000 0.763 21 L CB -0.954 40.539 42.059 -0.944 0.000 0.908 21 L HN 0.379 nan 8.230 nan 0.000 0.437 22 A N 0.213 122.814 122.820 -0.365 0.000 1.892 22 A HA -0.266 4.058 4.320 0.006 0.000 0.218 22 A C 1.945 179.543 177.584 0.024 0.000 1.188 22 A CA 2.205 54.246 52.037 0.006 0.000 0.631 22 A CB -0.562 18.423 19.000 -0.025 0.000 0.822 22 A HN 0.356 nan 8.150 nan 0.000 0.447 23 D N -0.440 119.937 120.400 -0.038 0.000 2.144 23 D HA -0.088 4.556 4.640 0.006 0.000 0.199 23 D C 2.103 178.432 176.300 0.049 0.000 0.984 23 D CA 1.321 55.319 54.000 -0.003 0.000 0.834 23 D CB -0.482 40.288 40.800 -0.050 0.000 0.955 23 D HN 0.213 nan 8.370 nan 0.000 0.465 24 V N 1.032 120.957 119.914 0.019 0.000 2.255 24 V HA -0.255 3.869 4.120 0.006 0.000 0.247 24 V C 2.494 178.680 176.094 0.153 0.000 1.051 24 V CA 1.978 64.325 62.300 0.077 0.000 1.018 24 V CB -0.476 31.366 31.823 0.031 0.000 0.641 24 V HN 0.218 nan 8.190 nan 0.000 0.445 25 E N -0.373 119.915 120.200 0.146 0.000 2.097 25 E HA -0.246 4.108 4.350 0.006 0.000 0.196 25 E C 2.207 178.878 176.600 0.119 0.000 1.000 25 E CA 1.948 58.441 56.400 0.155 0.000 0.804 25 E CB -0.160 29.668 29.700 0.213 0.000 0.740 25 E HN 0.643 nan 8.360 nan 0.000 0.454 26 T N 0.474 115.099 114.554 0.119 0.000 2.652 26 T HA -0.191 4.163 4.350 0.006 0.000 0.267 26 T C 1.351 176.120 174.700 0.116 0.000 1.039 26 T CA 1.427 63.587 62.100 0.100 0.000 1.153 26 T CB -0.547 68.379 68.868 0.097 0.000 0.863 26 T HN 0.240 nan 8.240 nan 0.000 0.428 27 F N 1.899 121.859 119.950 0.017 0.000 2.011 27 F HA -0.212 4.319 4.527 0.006 0.000 0.296 27 F C 2.359 178.168 175.800 0.015 0.000 1.144 27 F CA 1.406 59.414 58.000 0.013 0.000 1.185 27 F CB -0.808 38.196 39.000 0.006 0.000 0.961 27 F HN -0.083 nan 8.300 nan 0.000 0.485 28 V N 0.366 120.304 119.914 0.041 0.000 2.295 28 V HA -0.294 3.830 4.120 0.006 0.000 0.246 28 V C 2.621 178.658 176.094 -0.096 0.000 1.049 28 V CA 1.932 64.189 62.300 -0.072 0.000 1.024 28 V CB -1.719 30.153 31.823 0.080 0.000 0.648 28 V HN 0.526 nan 8.190 nan 0.000 0.447 29 A N -0.459 122.346 122.820 -0.026 0.000 1.898 29 A HA -0.140 4.184 4.320 0.006 0.000 0.214 29 A C 1.992 179.543 177.584 -0.055 0.000 1.183 29 A CA 1.794 53.813 52.037 -0.029 0.000 0.622 29 A CB -0.319 18.683 19.000 0.003 0.000 0.824 29 A HN 0.578 nan 8.150 nan 0.000 0.444 30 D N -1.489 118.879 120.400 -0.053 0.000 2.566 30 D HA -0.002 4.641 4.640 0.006 0.000 0.253 30 D C 1.956 178.204 176.300 -0.086 0.000 0.992 30 D CA 1.524 55.495 54.000 -0.047 0.000 0.940 30 D CB -0.846 39.951 40.800 -0.005 0.000 1.095 30 D HN 0.272 nan 8.370 nan 0.000 0.480 31 T N 2.096 116.582 114.554 -0.113 0.000 2.685 31 T HA -0.122 4.232 4.350 0.006 0.000 0.268 31 T C 2.083 176.637 174.700 -0.243 0.000 1.034 31 T CA 0.943 62.953 62.100 -0.150 0.000 1.149 31 T CB -0.296 68.498 68.868 -0.123 0.000 0.860 31 T HN 0.099 nan 8.240 nan 0.000 0.449 32 L N -0.077 120.923 121.223 -0.370 0.000 2.554 32 L HA 0.175 4.519 4.340 0.006 0.000 0.226 32 L C 1.224 177.998 176.870 -0.160 0.000 1.137 32 L CA 0.224 54.880 54.840 -0.307 0.000 0.863 32 L CB -0.238 41.596 42.059 -0.375 0.000 0.985 32 L HN 0.088 nan 8.230 nan 0.000 0.451 33 K N 0.604 120.930 120.400 -0.124 0.000 2.401 33 K HA 0.206 4.530 4.320 0.006 0.000 0.278 33 K C 1.147 177.714 176.600 -0.054 0.000 1.018 33 K CA 0.829 57.072 56.287 -0.072 0.000 0.981 33 K CB 0.632 33.101 32.500 -0.052 0.000 0.933 33 K HN 0.172 nan 8.250 nan 0.000 0.477 34 G N 2.562 111.338 108.800 -0.040 0.000 2.267 34 G HA2 -0.234 3.729 3.960 0.006 0.000 0.257 34 G HA3 -0.234 3.729 3.960 0.006 0.000 0.257 34 G C 0.039 174.921 174.900 -0.029 0.000 0.998 34 G CA 0.096 45.179 45.100 -0.028 0.000 0.620 34 G HN 0.647 nan 8.290 nan 0.000 0.529 35 E N 0.511 120.685 120.200 -0.043 0.000 2.392 35 E HA 0.234 4.588 4.350 0.006 0.000 0.256 35 E C 0.170 176.755 176.600 -0.025 0.000 1.145 35 E CA -0.320 56.059 56.400 -0.036 0.000 0.929 35 E CB 0.500 30.169 29.700 -0.052 0.000 0.998 35 E HN 0.312 nan 8.360 nan 0.000 0.442 36 N N 2.008 120.699 118.700 -0.015 0.000 2.645 36 N HA 0.173 4.916 4.740 0.006 0.000 0.233 36 N C -1.320 174.185 175.510 -0.008 0.000 1.058 36 N CA -0.044 53.000 53.050 -0.010 0.000 0.942 36 N CB -0.191 38.294 38.487 -0.004 0.000 1.210 36 N HN 0.273 nan 8.380 nan 0.000 0.512 37 L N 1.185 122.402 121.223 -0.011 0.000 2.330 37 L HA 0.540 4.884 4.340 0.006 0.000 0.271 37 L C 0.770 177.638 176.870 -0.004 0.000 1.013 37 L CA -1.118 53.718 54.840 -0.008 0.000 0.816 37 L CB 1.652 43.702 42.059 -0.015 0.000 1.287 37 L HN 0.409 nan 8.230 nan 0.000 0.435 38 S N 0.084 115.784 115.700 0.001 0.000 2.592 38 S HA -0.033 4.441 4.470 0.006 0.000 0.256 38 S C 0.827 175.427 174.600 0.000 0.000 1.369 38 S CA -0.416 57.785 58.200 0.002 0.000 0.984 38 S CB 0.676 63.879 63.200 0.005 0.000 0.919 38 S HN 0.694 nan 8.310 nan 0.000 0.576 39 K N 0.641 121.042 120.400 0.001 0.000 2.228 39 K HA -0.057 4.267 4.320 0.006 0.000 0.202 39 K C 2.132 178.732 176.600 0.001 0.000 1.051 39 K CA 0.875 57.162 56.287 -0.000 0.000 0.960 39 K CB -0.120 32.380 32.500 0.000 0.000 0.743 39 K HN 0.638 nan 8.250 nan 0.000 0.458 40 K N 0.526 120.928 120.400 0.003 0.000 1.991 40 K HA -0.066 4.258 4.320 0.006 0.000 0.207 40 K C 1.992 178.596 176.600 0.006 0.000 1.045 40 K CA 1.188 57.478 56.287 0.005 0.000 0.937 40 K CB -0.248 32.255 32.500 0.006 0.000 0.720 40 K HN 0.107 nan 8.250 nan 0.000 0.438 41 A N 2.048 124.872 122.820 0.007 0.000 1.986 41 A HA -0.198 4.125 4.320 0.006 0.000 0.220 41 A C 1.950 179.535 177.584 0.001 0.000 1.171 41 A CA 1.810 53.852 52.037 0.008 0.000 0.640 41 A CB -0.400 18.606 19.000 0.010 0.000 0.811 41 A HN 0.415 nan 8.150 nan 0.000 0.451 42 K N -0.633 119.766 120.400 -0.003 0.000 2.103 42 K HA -0.103 4.221 4.320 0.006 0.000 0.204 42 K C 1.852 178.450 176.600 -0.004 0.000 1.052 42 K CA 1.386 57.669 56.287 -0.007 0.000 0.945 42 K CB -0.128 32.367 32.500 -0.008 0.000 0.722 42 K HN 0.629 nan 8.250 nan 0.000 0.443 43 E N 0.956 121.156 120.200 0.000 0.000 2.112 43 E HA -0.088 4.266 4.350 0.006 0.000 0.190 43 E C 1.856 178.459 176.600 0.005 0.000 0.979 43 E CA 0.776 57.178 56.400 0.002 0.000 0.814 43 E CB 0.185 29.887 29.700 0.003 0.000 0.762 43 E HN 0.193 nan 8.360 nan 0.000 0.460 44 K N 0.671 121.075 120.400 0.008 0.000 2.148 44 K HA -0.104 4.220 4.320 0.006 0.000 0.204 44 K C 2.200 178.809 176.600 0.016 0.000 1.050 44 K CA 0.667 56.962 56.287 0.013 0.000 0.942 44 K CB -0.025 32.485 32.500 0.017 0.000 0.724 44 K HN -0.064 nan 8.250 nan 0.000 0.446 45 R N 1.239 121.744 120.500 0.009 0.000 2.120 45 R HA -0.133 4.210 4.340 0.006 0.000 0.234 45 R C 1.495 177.798 176.300 0.006 0.000 1.123 45 R CA 1.389 57.492 56.100 0.005 0.000 0.975 45 R CB 0.154 30.445 30.300 -0.016 0.000 0.866 45 R HN 0.176 nan 8.270 nan 0.000 0.446 46 E N -0.155 120.047 120.200 0.004 0.000 2.086 46 E HA -0.054 4.300 4.350 0.006 0.000 0.190 46 E C 2.048 178.653 176.600 0.009 0.000 0.975 46 E CA 0.751 57.153 56.400 0.003 0.000 0.813 46 E CB -0.223 29.477 29.700 0.001 0.000 0.768 46 E HN 0.199 nan 8.360 nan 0.000 0.457 47 S N 1.604 117.311 115.700 0.011 0.000 2.369 47 S HA -0.164 4.310 4.470 0.006 0.000 0.225 47 S C 2.065 176.679 174.600 0.023 0.000 1.043 47 S CA 1.071 59.280 58.200 0.015 0.000 1.074 47 S CB -0.383 62.826 63.200 0.015 0.000 0.962 47 S HN 0.190 nan 8.310 nan 0.000 0.433 48 L N 0.659 121.899 121.223 0.028 0.000 2.083 48 L HA -0.111 4.233 4.340 0.006 0.000 0.209 48 L C 2.116 179.013 176.870 0.045 0.000 1.083 48 L CA 1.116 55.980 54.840 0.040 0.000 0.752 48 L CB -0.413 41.677 42.059 0.051 0.000 0.899 48 L HN 0.362 nan 8.230 nan 0.000 0.433 49 I N -0.244 120.347 120.570 0.035 0.000 2.208 49 I HA -0.350 3.824 4.170 0.006 0.000 0.245 49 I C 2.436 178.570 176.117 0.030 0.000 1.097 49 I CA 1.446 62.767 61.300 0.034 0.000 1.363 49 I CB -0.216 37.794 38.000 0.018 0.000 1.051 49 I HN 0.208 nan 8.210 nan 0.000 0.413 50 K N 0.922 121.335 120.400 0.021 0.000 2.026 50 K HA -0.172 4.152 4.320 0.006 0.000 0.208 50 K C 2.106 178.721 176.600 0.025 0.000 1.048 50 K CA 1.365 57.661 56.287 0.016 0.000 0.929 50 K CB -0.149 32.357 32.500 0.011 0.000 0.713 50 K HN 0.209 nan 8.250 nan 0.000 0.439 51 K N 0.769 121.189 120.400 0.033 0.000 2.103 51 K HA -0.104 4.219 4.320 0.006 0.000 0.207 51 K C 2.066 178.707 176.600 0.067 0.000 1.048 51 K CA 1.286 57.598 56.287 0.042 0.000 0.930 51 K CB -0.184 32.341 32.500 0.041 0.000 0.716 51 K HN 0.110 nan 8.250 nan 0.000 0.444 52 I N 1.313 121.934 120.570 0.085 0.000 2.208 52 I HA -0.323 3.851 4.170 0.006 0.000 0.245 52 I C 2.102 178.279 176.117 0.100 0.000 1.097 52 I CA 1.414 62.798 61.300 0.139 0.000 1.363 52 I CB -0.211 37.885 38.000 0.160 0.000 1.051 52 I HN 0.126 nan 8.210 nan 0.000 0.413 53 K N 0.554 120.976 120.400 0.035 0.000 2.063 53 K HA -0.198 4.126 4.320 0.006 0.000 0.208 53 K C 1.621 178.217 176.600 -0.007 0.000 1.048 53 K CA 1.702 57.979 56.287 -0.016 0.000 0.928 53 K CB -0.160 32.326 32.500 -0.023 0.000 0.713 53 K HN 0.314 nan 8.250 nan 0.000 0.442 54 D N 0.122 120.533 120.400 0.019 0.000 2.234 54 D HA -0.086 4.558 4.640 0.006 0.000 0.205 54 D C 1.702 178.023 176.300 0.034 0.000 0.962 54 D CA 0.549 54.559 54.000 0.017 0.000 0.855 54 D CB 0.006 40.815 40.800 0.015 0.000 0.951 54 D HN -0.064 nan 8.370 nan 0.000 0.500 55 V N 0.910 120.867 119.914 0.072 0.000 3.141 55 V HA -0.138 3.985 4.120 0.006 0.000 0.265 55 V C 1.923 178.099 176.094 0.136 0.000 1.126 55 V CA 1.208 63.564 62.300 0.093 0.000 1.141 55 V CB -0.277 31.629 31.823 0.139 0.000 0.743 55 V HN 0.074 nan 8.190 nan 0.000 0.492 56 K N 0.547 121.026 120.400 0.132 0.000 2.209 56 K HA -0.108 4.216 4.320 0.006 0.000 0.204 56 K C 2.084 178.780 176.600 0.160 0.000 1.048 56 K CA 1.529 57.910 56.287 0.156 0.000 0.940 56 K CB -0.213 32.231 32.500 -0.093 0.000 0.729 56 K HN 0.687 nan 8.250 nan 0.000 0.451 57 S N 0.124 115.867 115.700 0.071 0.000 2.555 57 S HA -0.036 4.438 4.470 0.006 0.000 0.230 57 S C 1.839 176.464 174.600 0.041 0.000 0.978 57 S CA 0.347 58.578 58.200 0.053 0.000 0.934 57 S CB 0.054 63.267 63.200 0.022 0.000 0.766 57 S HN 0.022 nan 8.310 nan 0.000 0.533 58 V N 0.306 120.213 119.914 -0.012 0.000 2.871 58 V HA 0.052 4.176 4.120 0.006 0.000 0.256 58 V C 1.128 177.114 176.094 -0.181 0.000 1.082 58 V CA 1.068 63.278 62.300 -0.151 0.000 1.105 58 V CB -0.604 31.052 31.823 -0.279 0.000 0.713 58 V HN 0.617 nan 8.190 nan 0.000 0.473 59 Y N -1.577 118.800 120.300 0.129 0.000 2.461 59 Y HA 0.160 4.714 4.550 0.007 0.000 0.277 59 Y C 1.658 177.718 175.900 0.266 0.000 1.182 59 Y CA -0.354 57.857 58.100 0.185 0.000 1.276 59 Y CB 0.097 38.699 38.460 0.237 0.000 1.087 59 Y HN 0.140 nan 8.280 nan 0.000 0.519 60 L N 0.419 121.815 121.223 0.288 0.000 1.971 60 L HA -0.314 4.030 4.340 0.006 0.000 0.215 60 L C 2.097 179.117 176.870 0.250 0.000 1.072 60 L CA 1.991 56.986 54.840 0.258 0.000 0.758 60 L CB -1.091 41.050 42.059 0.138 0.000 0.889 60 L HN 0.320 nan 8.230 nan 0.000 0.433 61 Q N -1.153 118.736 119.800 0.149 0.000 2.248 61 Q HA -0.283 4.060 4.340 0.006 0.000 0.208 61 Q C 2.060 178.107 176.000 0.078 0.000 0.984 61 Q CA 1.656 57.514 55.803 0.092 0.000 0.875 61 Q CB -0.243 28.523 28.738 0.046 0.000 0.910 61 Q HN 0.601 nan 8.270 nan 0.000 0.433 62 E N -0.031 120.230 120.200 0.101 0.000 2.150 62 E HA -0.146 4.208 4.350 0.006 0.000 0.193 62 E C 0.751 177.198 176.600 -0.255 0.000 0.985 62 E CA 0.727 57.084 56.400 -0.072 0.000 0.814 62 E CB 0.142 29.792 29.700 -0.084 0.000 0.752 62 E HN 0.325 nan 8.360 nan 0.000 0.466 63 F N 0.521 120.525 119.950 0.091 0.000 2.727 63 F HA 0.221 4.752 4.527 0.006 0.000 0.302 63 F C 1.053 176.889 175.800 0.061 0.000 1.097 63 F CA -0.078 57.972 58.000 0.083 0.000 1.330 63 F CB 0.428 39.497 39.000 0.114 0.000 1.084 63 F HN -0.118 nan 8.300 nan 0.000 0.578 107 P HA 0.368 nan 4.420 nan 0.000 0.274 107 P C -2.761 174.649 177.300 0.183 0.000 1.231 107 P CA -1.235 61.959 63.100 0.157 0.000 0.790 107 P CB 0.221 31.989 31.700 0.115 0.000 0.951 108 P HA 0.298 nan 4.420 nan 0.000 0.269 108 P C -0.320 177.054 177.300 0.122 0.000 1.209 108 P CA 0.158 63.331 63.100 0.121 0.000 0.776 108 P CB 0.466 32.219 31.700 0.088 0.000 0.876 109 I N 0.034 120.681 120.570 0.128 0.000 2.743 109 I HA 0.543 4.717 4.170 0.006 0.000 0.292 109 I C -1.106 175.104 176.117 0.154 0.000 1.343 109 I CA -1.043 60.316 61.300 0.100 0.000 1.038 109 I CB 1.810 39.841 38.000 0.051 0.000 1.311 109 I HN 0.394 nan 8.210 nan 0.000 0.426 110 A N 4.705 127.577 122.820 0.087 0.000 2.386 110 A HA 0.618 4.941 4.320 0.006 0.000 0.248 110 A C 1.288 178.833 177.584 -0.065 0.000 1.082 110 A CA 0.459 52.534 52.037 0.063 0.000 0.789 110 A CB 0.894 19.882 19.000 -0.020 0.000 1.025 110 A HN 1.188 nan 8.150 nan 0.000 0.490 111 A N 0.284 122.883 122.820 -0.369 0.000 1.903 111 A HA -0.201 4.123 4.320 0.006 0.000 0.219 111 A C 1.790 179.167 177.584 -0.344 0.000 1.191 111 A CA 2.095 53.696 52.037 -0.727 0.000 0.638 111 A CB -0.485 17.865 19.000 -1.085 0.000 0.823 111 A HN 0.725 nan 8.150 nan 0.000 0.451 112 Q N -0.299 119.328 119.800 -0.289 0.000 2.444 112 Q HA -0.002 4.342 4.340 0.006 0.000 0.206 112 Q C 0.229 176.163 176.000 -0.110 0.000 0.948 112 Q CA 0.772 56.458 55.803 -0.195 0.000 0.946 112 Q CB 0.006 28.629 28.738 -0.191 0.000 1.027 112 Q HN 0.662 nan 8.270 nan 0.000 0.513 113 D N -0.824 119.522 120.400 -0.092 0.000 2.398 113 D HA 0.096 4.740 4.640 0.006 0.000 0.210 113 D C 0.085 176.353 176.300 -0.053 0.000 1.094 113 D CA -0.105 53.862 54.000 -0.055 0.000 0.839 113 D CB 0.639 41.418 40.800 -0.035 0.000 0.963 113 D HN 0.175 nan 8.370 nan 0.000 0.506 114 L N 3.504 124.680 121.223 -0.079 0.000 2.534 114 L HA 0.092 4.436 4.340 0.006 0.000 0.271 114 L C -1.726 175.124 176.870 -0.034 0.000 1.178 114 L CA -0.920 53.858 54.840 -0.103 0.000 0.907 114 L CB 0.195 42.165 42.059 -0.149 0.000 1.164 114 L HN -0.139 nan 8.230 nan 0.000 0.482 115 P HA 0.016 nan 4.420 nan 0.000 0.276 115 P C -0.044 177.344 177.300 0.146 0.000 1.252 115 P CA -0.506 62.637 63.100 0.072 0.000 0.802 115 P CB 0.488 32.242 31.700 0.090 0.000 1.035 116 F N -0.100 119.843 119.950 -0.013 0.000 2.783 116 F HA -0.197 4.333 4.527 0.005 0.000 0.222 116 F C -0.334 175.453 175.800 -0.021 0.000 1.028 116 F CA 0.355 58.350 58.000 -0.009 0.000 0.862 116 F CB -1.120 37.884 39.000 0.007 0.000 0.744 116 F HN -0.027 nan 8.300 nan 0.000 0.850 117 V N 5.557 125.407 119.914 -0.106 0.000 2.364 117 V HA -0.030 4.093 4.120 0.006 0.000 0.252 117 V C 1.632 177.602 176.094 -0.206 0.000 1.075 117 V CA 0.443 62.674 62.300 -0.115 0.000 1.033 117 V CB 0.417 32.188 31.823 -0.086 0.000 1.116 117 V HN 0.517 nan 8.190 nan 0.000 0.488 118 I N 3.020 123.484 120.570 -0.177 0.000 2.394 118 I HA -0.014 4.160 4.170 0.006 0.000 0.251 118 I C 1.189 177.158 176.117 -0.247 0.000 1.136 118 I CA 1.205 62.382 61.300 -0.206 0.000 1.425 118 I CB 0.039 37.992 38.000 -0.077 0.000 1.079 118 I HN 0.502 nan 8.210 nan 0.000 0.425 119 K N 0.325 120.561 120.400 -0.274 0.000 2.557 119 K HA 0.683 5.007 4.320 0.006 0.000 0.261 119 K C -1.868 174.495 176.600 -0.395 0.000 0.932 119 K CA -0.536 55.496 56.287 -0.425 0.000 0.829 119 K CB 2.238 34.319 32.500 -0.698 0.000 1.358 119 K HN -0.022 nan 8.250 nan 0.000 0.430 120 A N 1.463 124.052 122.820 -0.385 0.000 2.594 120 A HA 0.972 5.296 4.320 0.006 0.000 0.291 120 A C -0.887 176.578 177.584 -0.198 0.000 1.105 120 A CA -0.292 51.517 52.037 -0.380 0.000 0.694 120 A CB 1.948 20.692 19.000 -0.427 0.000 1.291 120 A HN 0.956 nan 8.150 nan 0.000 0.410 121 G N -1.162 107.480 108.800 -0.264 0.000 2.325 121 G HA2 0.479 4.443 3.960 0.006 0.000 0.297 121 G HA3 0.479 4.443 3.960 0.006 0.000 0.297 121 G C -1.913 172.952 174.900 -0.058 0.000 1.448 121 G CA -0.771 44.344 45.100 0.026 0.000 0.838 121 G HN 0.714 nan 8.290 nan 0.000 0.579 122 Y N -0.086 120.382 120.300 0.281 0.000 2.377 122 Y HA 0.658 5.211 4.550 0.006 0.000 0.330 122 Y C 0.997 177.018 175.900 0.201 0.000 1.108 122 Y CA 0.054 58.312 58.100 0.263 0.000 1.308 122 Y CB 1.054 39.674 38.460 0.266 0.000 1.216 122 Y HN 0.392 nan 8.280 nan 0.000 0.518 123 L N 2.819 124.234 121.223 0.321 0.000 2.376 123 L HA 0.461 4.805 4.340 0.006 0.000 0.258 123 L C -0.524 176.494 176.870 0.246 0.000 1.013 123 L CA -1.146 53.827 54.840 0.221 0.000 0.822 123 L CB 2.439 44.566 42.059 0.114 0.000 1.388 123 L HN 0.511 nan 8.230 nan 0.000 0.413 124 E N 1.778 122.073 120.200 0.158 0.000 2.313 124 E HA 0.363 4.717 4.350 0.006 0.000 0.272 124 E C -0.982 175.833 176.600 0.358 0.000 1.038 124 E CA -0.539 55.982 56.400 0.203 0.000 0.863 124 E CB 2.324 32.010 29.700 -0.023 0.000 1.060 124 E HN 0.291 nan 8.360 nan 0.000 0.402 125 K N 2.096 122.730 120.400 0.389 0.000 2.477 125 K HA 0.542 4.866 4.320 0.006 0.000 0.255 125 K C -1.275 175.335 176.600 0.016 0.000 0.952 125 K CA -0.785 55.543 56.287 0.067 0.000 0.826 125 K CB 2.187 34.652 32.500 -0.059 0.000 1.331 125 K HN 0.465 nan 8.250 nan 0.000 0.437 126 R N 2.632 122.933 120.500 -0.332 0.000 2.633 126 R HA 0.199 4.543 4.340 0.006 0.000 0.256 126 R C -1.365 174.645 176.300 -0.484 0.000 1.131 126 R CA -0.634 55.196 56.100 -0.450 0.000 0.994 126 R CB 1.325 31.018 30.300 -1.010 0.000 1.261 126 R HN 0.749 nan 8.270 nan 0.000 0.446 127 R N 2.578 122.840 120.500 -0.397 0.000 2.543 127 R HA 0.059 4.403 4.340 0.006 0.000 0.277 127 R C 1.131 177.151 176.300 -0.468 0.000 1.074 127 R CA -0.074 55.705 56.100 -0.534 0.000 1.076 127 R CB 0.928 30.829 30.300 -0.666 0.000 0.993 127 R HN 0.559 nan 8.270 nan 0.000 0.459 128 K N 2.102 122.233 120.400 -0.449 0.000 2.103 128 K HA -0.191 4.133 4.320 0.006 0.000 0.207 128 K C 1.041 177.460 176.600 -0.301 0.000 1.048 128 K CA 2.061 58.147 56.287 -0.335 0.000 0.930 128 K CB 0.098 32.425 32.500 -0.289 0.000 0.716 128 K HN 0.698 nan 8.250 nan 0.000 0.444 129 D N -1.557 118.613 120.400 -0.383 0.000 2.347 129 D HA -0.136 4.508 4.640 0.006 0.000 0.213 129 D C 1.125 177.263 176.300 -0.270 0.000 0.985 129 D CA 0.818 54.617 54.000 -0.335 0.000 0.879 129 D CB -0.246 40.319 40.800 -0.393 0.000 0.919 129 D HN 0.509 nan 8.370 nan 0.000 0.526 130 H N 0.001 118.849 119.070 -0.369 0.000 2.465 130 H HA 0.056 4.616 4.556 0.007 0.000 0.289 130 H C 2.249 177.312 175.328 -0.442 0.000 1.022 130 H CA 0.607 56.319 56.048 -0.560 0.000 1.340 130 H CB 0.455 29.885 29.762 -0.553 0.000 1.437 130 H HN 0.009 nan 8.280 nan 0.000 0.539 131 S N 0.630 116.207 115.700 -0.206 0.000 2.359 131 S HA -0.214 4.259 4.470 0.006 0.000 0.224 131 S C 1.893 176.435 174.600 -0.097 0.000 1.035 131 S CA 1.181 59.262 58.200 -0.199 0.000 1.018 131 S CB -0.436 62.617 63.200 -0.246 0.000 0.876 131 S HN 0.385 nan 8.310 nan 0.000 0.448 132 F N 1.917 121.749 119.950 -0.197 0.000 2.184 132 F HA -0.076 4.455 4.527 0.006 0.000 0.301 132 F C 1.510 177.234 175.800 -0.125 0.000 1.076 132 F CA 1.420 59.330 58.000 -0.151 0.000 1.295 132 F CB -0.223 38.669 39.000 -0.180 0.000 1.026 132 F HN 0.197 nan 8.300 nan 0.000 0.494 133 L N -0.594 120.484 121.223 -0.241 0.000 2.591 133 L HA 0.242 4.586 4.340 0.006 0.000 0.228 133 L C 1.688 178.493 176.870 -0.108 0.000 1.133 133 L CA 0.592 55.268 54.840 -0.274 0.000 0.880 133 L CB -0.778 41.092 42.059 -0.314 0.000 1.033 133 L HN 0.391 nan 8.230 nan 0.000 0.450 134 G N -0.528 108.221 108.800 -0.085 0.000 2.141 134 G HA2 -0.272 3.691 3.960 0.006 0.000 0.242 134 G HA3 -0.272 3.691 3.960 0.006 0.000 0.242 134 G C 0.064 175.011 174.900 0.079 0.000 0.982 134 G CA -0.553 44.533 45.100 -0.023 0.000 0.662 134 G HN 0.087 nan 8.290 nan 0.000 0.527 135 F N 1.566 121.385 119.950 -0.219 0.000 2.518 135 F HA 0.400 4.931 4.527 0.006 0.000 0.359 135 F C 1.139 176.816 175.800 -0.205 0.000 1.118 135 F CA -1.183 56.686 58.000 -0.218 0.000 1.287 135 F CB 0.633 39.478 39.000 -0.259 0.000 1.132 135 F HN 0.174 nan 8.300 nan 0.000 0.587 136 E N 2.480 122.664 120.200 -0.028 0.000 2.398 136 E HA -0.025 4.328 4.350 0.006 0.000 0.263 136 E C -0.805 175.813 176.600 0.031 0.000 1.046 136 E CA -0.431 55.976 56.400 0.012 0.000 0.908 136 E CB 0.549 30.267 29.700 0.030 0.000 0.963 136 E HN 0.472 nan 8.360 nan 0.000 0.431 137 W N 2.044 123.357 121.300 0.022 0.000 2.274 137 W HA -0.048 4.615 4.660 0.005 0.000 0.345 137 W C 0.303 176.844 176.519 0.037 0.000 1.265 137 W CA 0.193 57.549 57.345 0.018 0.000 1.293 137 W CB 0.215 29.681 29.460 0.011 0.000 1.175 137 W HN 0.339 nan 8.180 nan 0.000 0.577 138 Q N 2.565 122.547 119.800 0.303 0.000 2.333 138 Q HA 0.298 4.642 4.340 0.006 0.000 0.267 138 Q C -0.324 175.830 176.000 0.256 0.000 1.012 138 Q CA -1.307 54.634 55.803 0.230 0.000 0.824 138 Q CB 1.833 30.689 28.738 0.196 0.000 1.290 138 Q HN 0.076 nan 8.270 nan 0.000 0.449 139 K N 2.807 123.345 120.400 0.229 0.000 2.416 139 K HA 0.232 4.556 4.320 0.006 0.000 0.283 139 K C -0.444 176.360 176.600 0.341 0.000 1.037 139 K CA 0.208 56.647 56.287 0.253 0.000 0.995 139 K CB 0.401 33.015 32.500 0.190 0.000 0.938 139 K HN 0.535 nan 8.250 nan 0.000 0.475 140 R N 2.367 123.116 120.500 0.414 0.000 2.725 140 R HA 0.211 4.555 4.340 0.006 0.000 0.277 140 R C -1.023 175.573 176.300 0.492 0.000 0.987 140 R CA -0.825 55.553 56.100 0.463 0.000 0.901 140 R CB 1.229 31.778 30.300 0.416 0.000 1.207 140 R HN 0.564 nan 8.270 nan 0.000 0.463 141 W N 3.170 124.609 121.300 0.232 0.000 2.332 141 W HA 0.352 5.016 4.660 0.008 0.000 0.306 141 W C -0.764 175.804 176.519 0.083 0.000 1.149 141 W CA -0.147 57.117 57.345 -0.136 0.000 1.271 141 W CB 0.689 29.958 29.460 -0.318 0.000 1.243 141 W HN 0.401 nan 8.180 nan 0.000 0.459 142 C N 5.450 124.471 119.300 -0.464 0.000 2.376 142 C HA 0.913 5.377 4.460 0.006 0.000 0.335 142 C C 0.288 174.754 174.990 -0.872 0.000 1.229 142 C CA -0.634 58.074 59.018 -0.517 0.000 1.867 142 C CB 0.235 27.713 27.740 -0.436 0.000 2.319 142 C HN 0.742 nan 8.230 nan 0.000 0.515 143 A N 2.438 124.784 122.820 -0.789 0.000 2.398 143 A HA 0.730 5.054 4.320 0.006 0.000 0.301 143 A C -1.290 176.034 177.584 -0.434 0.000 1.041 143 A CA -0.385 51.283 52.037 -0.616 0.000 0.711 143 A CB 0.915 19.527 19.000 -0.647 0.000 1.240 143 A HN 0.840 nan 8.150 nan 0.000 0.420 144 L N 2.583 123.664 121.223 -0.237 0.000 2.272 144 L HA 0.598 4.942 4.340 0.006 0.000 0.284 144 L C 0.089 176.955 176.870 -0.008 0.000 1.045 144 L CA 0.279 55.069 54.840 -0.083 0.000 0.842 144 L CB 1.040 43.132 42.059 0.055 0.000 1.224 144 L HN 0.545 nan 8.230 nan 0.000 0.430 145 S N 4.673 120.419 115.700 0.077 0.000 2.461 145 S HA 0.585 5.059 4.470 0.006 0.000 0.322 145 S C 0.355 175.060 174.600 0.174 0.000 1.063 145 S CA -0.374 57.895 58.200 0.115 0.000 1.120 145 S CB 0.052 63.312 63.200 0.101 0.000 0.968 145 S HN 0.770 nan 8.310 nan 0.000 0.467 146 K N 2.293 122.839 120.400 0.243 0.000 1.699 146 K HA -0.203 4.121 4.320 0.006 0.000 0.127 146 K C 0.563 177.250 176.600 0.146 0.000 1.157 146 K CA 1.969 58.389 56.287 0.221 0.000 0.341 146 K CB -1.570 31.008 32.500 0.130 0.000 0.645 146 K HN 0.534 nan 8.250 nan 0.000 0.848 147 T N 1.028 115.640 114.554 0.096 0.000 3.206 147 T HA 0.327 4.680 4.350 0.006 0.000 0.253 147 T C -0.704 173.984 174.700 -0.021 0.000 1.042 147 T CA -0.003 62.132 62.100 0.059 0.000 0.931 147 T CB 0.048 68.955 68.868 0.066 0.000 1.029 147 T HN 0.198 nan 8.240 nan 0.000 0.564 148 V N 1.573 121.458 119.914 -0.048 0.000 2.638 148 V HA 0.495 4.619 4.120 0.006 0.000 0.306 148 V C -0.974 174.949 176.094 -0.285 0.000 1.052 148 V CA -1.405 60.724 62.300 -0.285 0.000 0.885 148 V CB 2.000 33.525 31.823 -0.496 0.000 0.999 148 V HN 0.318 nan 8.190 nan 0.000 0.424 149 F N 5.189 124.686 119.950 -0.755 0.000 2.405 149 F HA 0.676 5.206 4.527 0.006 0.000 0.355 149 F C -0.775 174.570 175.800 -0.759 0.000 1.121 149 F CA -0.323 57.241 58.000 -0.727 0.000 1.112 149 F CB 0.557 38.845 39.000 -1.186 0.000 1.126 149 F HN 0.420 nan 8.300 nan 0.000 0.481 150 Y N 5.039 124.998 120.300 -0.567 0.000 2.509 150 Y HA 0.493 5.047 4.550 0.006 0.000 0.341 150 Y C -1.034 174.748 175.900 -0.196 0.000 1.038 150 Y CA -0.765 57.120 58.100 -0.358 0.000 1.089 150 Y CB 1.622 39.969 38.460 -0.187 0.000 1.241 150 Y HN 0.505 nan 8.280 nan 0.000 0.468 151 Y N -0.271 120.030 120.300 0.001 0.000 2.457 151 Y HA 0.767 5.321 4.550 0.006 0.000 0.343 151 Y C -1.997 173.944 175.900 0.069 0.000 0.994 151 Y CA -2.095 56.076 58.100 0.118 0.000 1.031 151 Y CB 0.748 39.340 38.460 0.220 0.000 1.246 151 Y HN 0.446 nan 8.280 nan 0.000 0.449 152 Y N 0.533 121.044 120.300 0.351 0.000 2.576 152 Y HA 0.595 5.148 4.550 0.006 0.000 0.346 152 Y C 1.370 177.476 175.900 0.343 0.000 1.018 152 Y CA -0.805 57.480 58.100 0.309 0.000 1.050 152 Y CB 2.201 40.859 38.460 0.330 0.000 1.280 152 Y HN 0.869 nan 8.280 nan 0.000 0.474 153 G N 0.559 109.616 108.800 0.428 0.000 2.476 153 G HA2 -0.004 3.959 3.960 0.006 0.000 0.218 153 G HA3 -0.004 3.959 3.960 0.006 0.000 0.218 153 G C 0.294 175.420 174.900 0.376 0.000 1.164 153 G CA 1.413 46.721 45.100 0.346 0.000 0.768 153 G HN 0.666 nan 8.290 nan 0.000 0.560 154 S N -1.247 114.645 115.700 0.320 0.000 2.688 154 S HA 0.363 4.837 4.470 0.006 0.000 0.275 154 S C 0.169 174.702 174.600 -0.112 0.000 1.175 154 S CA 0.358 58.722 58.200 0.273 0.000 0.818 154 S CB 1.404 64.704 63.200 0.167 0.000 1.157 154 S HN 0.172 nan 8.310 nan 0.000 0.482 155 D N -0.058 119.997 120.400 -0.574 0.000 2.392 155 D HA 0.043 4.686 4.640 0.006 0.000 0.228 155 D C 0.716 176.536 176.300 -0.800 0.000 1.003 155 D CA 0.492 53.666 54.000 -1.377 0.000 0.917 155 D CB -0.069 39.626 40.800 -1.842 0.000 0.890 155 D HN 0.358 nan 8.370 nan 0.000 0.532 156 K N 0.158 120.316 120.400 -0.403 0.000 2.374 156 K HA 0.147 4.470 4.320 0.006 0.000 0.202 156 K C -0.354 176.142 176.600 -0.173 0.000 1.040 156 K CA -0.336 55.791 56.287 -0.267 0.000 1.085 156 K CB 0.611 33.016 32.500 -0.158 0.000 0.873 156 K HN 0.137 nan 8.250 nan 0.000 0.539 157 D N 0.803 121.121 120.400 -0.137 0.000 2.360 157 D HA 0.065 4.709 4.640 0.006 0.000 0.242 157 D C 0.985 177.300 176.300 0.023 0.000 1.184 157 D CA 0.142 54.157 54.000 0.025 0.000 0.930 157 D CB 0.863 41.791 40.800 0.212 0.000 1.161 157 D HN -0.320 nan 8.370 nan 0.000 0.447 158 K N -0.235 120.218 120.400 0.088 0.000 2.358 158 K HA 0.153 4.477 4.320 0.006 0.000 0.197 158 K C -0.076 176.621 176.600 0.163 0.000 1.025 158 K CA 0.052 56.386 56.287 0.079 0.000 1.104 158 K CB 0.268 32.798 32.500 0.049 0.000 0.855 158 K HN 0.409 nan 8.250 nan 0.000 0.531 159 Q N 0.616 120.565 119.800 0.248 0.000 2.426 159 Q HA 0.124 4.468 4.340 0.006 0.000 0.278 159 Q C -1.439 174.653 176.000 0.154 0.000 1.007 159 Q CA -0.787 55.141 55.803 0.208 0.000 0.850 159 Q CB 1.243 30.049 28.738 0.113 0.000 1.427 159 Q HN 0.065 nan 8.270 nan 0.000 0.391 160 Q N 2.590 122.291 119.800 -0.166 0.000 2.306 160 Q HA 0.231 4.575 4.340 0.006 0.000 0.241 160 Q C -0.385 175.439 176.000 -0.293 0.000 0.948 160 Q CA -0.378 55.024 55.803 -0.667 0.000 0.886 160 Q CB 1.160 29.408 28.738 -0.817 0.000 1.227 160 Q HN 0.662 nan 8.270 nan 0.000 0.457 161 K N 0.369 120.598 120.400 -0.286 0.000 2.366 161 K HA 0.171 4.495 4.320 0.006 0.000 0.198 161 K C 0.512 176.978 176.600 -0.223 0.000 1.044 161 K CA 0.995 57.224 56.287 -0.096 0.000 0.973 161 K CB 0.166 32.742 32.500 0.127 0.000 0.767 161 K HN 0.857 nan 8.250 nan 0.000 0.475 162 G N 1.371 109.791 108.800 -0.635 0.000 2.340 162 G HA2 0.264 4.228 3.960 0.006 0.000 0.298 162 G HA3 0.264 4.228 3.960 0.006 0.000 0.298 162 G C -1.772 172.468 174.900 -1.099 0.000 1.498 162 G CA -0.672 44.032 45.100 -0.659 0.000 0.847 162 G HN -0.017 nan 8.290 nan 0.000 0.594 163 E N -1.077 118.823 120.200 -0.500 0.000 2.437 163 E HA 0.790 5.144 4.350 0.006 0.000 0.280 163 E C -1.684 174.843 176.600 -0.122 0.000 1.044 163 E CA -1.122 54.962 56.400 -0.527 0.000 0.826 163 E CB 1.941 30.914 29.700 -1.211 0.000 1.358 163 E HN 1.481 nan 8.360 nan 0.000 0.459 164 F N -1.381 118.371 119.950 -0.330 0.000 2.650 164 F HA 0.814 5.344 4.527 0.005 0.000 0.310 164 F C -0.931 174.658 175.800 -0.351 0.000 1.112 164 F CA -1.097 56.764 58.000 -0.232 0.000 0.986 164 F CB 1.263 40.211 39.000 -0.088 0.000 1.285 164 F HN 0.600 nan 8.300 nan 0.000 0.440 165 A N 3.187 125.950 122.820 -0.095 0.000 2.409 165 A HA 0.504 4.828 4.320 0.006 0.000 0.267 165 A C 0.991 178.546 177.584 -0.048 0.000 1.127 165 A CA -0.262 51.735 52.037 -0.065 0.000 0.795 165 A CB -0.095 19.000 19.000 0.158 0.000 1.061 165 A HN 1.176 nan 8.150 nan 0.000 0.502 166 I N -0.264 120.230 120.570 -0.127 0.000 3.251 166 I HA 0.086 4.260 4.170 0.006 0.000 0.277 166 I C 0.396 176.638 176.117 0.208 0.000 1.268 166 I CA -0.097 61.113 61.300 -0.150 0.000 1.449 166 I CB -0.336 37.618 38.000 -0.078 0.000 1.083 166 I HN 0.509 nan 8.210 nan 0.000 0.464 167 D N 2.603 123.127 120.400 0.208 0.000 2.662 167 D HA 0.177 4.820 4.640 0.006 0.000 0.233 167 D C 1.425 177.914 176.300 0.316 0.000 1.129 167 D CA 2.084 56.217 54.000 0.222 0.000 0.851 167 D CB 0.295 41.200 40.800 0.175 0.000 1.152 167 D HN 0.620 nan 8.370 nan 0.000 0.507 168 G N 2.207 111.141 108.800 0.225 0.000 2.175 168 G HA2 -0.293 3.671 3.960 0.006 0.000 0.244 168 G HA3 -0.293 3.671 3.960 0.006 0.000 0.244 168 G C 0.042 175.015 174.900 0.121 0.000 0.982 168 G CA 0.186 45.375 45.100 0.147 0.000 0.641 168 G HN 0.486 nan 8.290 nan 0.000 0.527 169 Y N 0.776 121.122 120.300 0.077 0.000 2.326 169 Y HA 0.629 5.183 4.550 0.005 0.000 0.324 169 Y C 0.644 176.585 175.900 0.069 0.000 1.291 169 Y CA -0.625 57.522 58.100 0.079 0.000 1.348 169 Y CB 0.984 39.522 38.460 0.131 0.000 1.294 169 Y HN 0.147 nan 8.280 nan 0.000 0.525 170 D N -0.290 120.212 120.400 0.170 0.000 2.299 170 D HA 0.546 5.190 4.640 0.006 0.000 0.243 170 D C -1.604 174.806 176.300 0.183 0.000 0.982 170 D CA -0.403 53.682 54.000 0.142 0.000 0.924 170 D CB 1.953 42.798 40.800 0.076 0.000 1.238 170 D HN 0.316 nan 8.370 nan 0.000 0.484 171 V N 2.241 122.254 119.914 0.165 0.000 2.925 171 V HA 0.830 4.954 4.120 0.006 0.000 0.311 171 V C -1.600 174.590 176.094 0.161 0.000 1.104 171 V CA -0.508 61.909 62.300 0.196 0.000 0.954 171 V CB 1.706 33.649 31.823 0.200 0.000 1.022 171 V HN 0.830 nan 8.190 nan 0.000 0.427 172 R N 5.150 125.768 120.500 0.197 0.000 2.692 172 R HA 0.561 4.905 4.340 0.006 0.000 0.269 172 R C -1.369 175.061 176.300 0.216 0.000 1.030 172 R CA -1.036 55.162 56.100 0.164 0.000 0.882 172 R CB 1.291 31.665 30.300 0.123 0.000 1.250 172 R HN 0.528 nan 8.270 nan 0.000 0.465 173 M N 1.986 121.686 119.600 0.167 0.000 2.248 173 M HA 0.183 4.667 4.480 0.006 0.000 0.337 173 M C -0.299 176.099 176.300 0.164 0.000 1.121 173 M CA 0.361 55.773 55.300 0.186 0.000 1.155 173 M CB -0.049 32.626 32.600 0.126 0.000 1.514 173 M HN 0.714 nan 8.290 nan 0.000 0.452 174 N N 2.194 120.997 118.700 0.172 0.000 2.629 174 N HA 0.137 4.881 4.740 0.006 0.000 0.277 174 N C -0.322 175.263 175.510 0.124 0.000 1.188 174 N CA -0.326 52.803 53.050 0.131 0.000 0.835 174 N CB 0.454 39.017 38.487 0.126 0.000 1.420 174 N HN 0.542 nan 8.380 nan 0.000 0.542 175 N N 0.745 119.505 118.700 0.100 0.000 2.515 175 N HA -0.081 4.662 4.740 0.006 0.000 0.185 175 N C 0.918 176.477 175.510 0.082 0.000 1.109 175 N CA 0.852 53.954 53.050 0.087 0.000 0.903 175 N CB -0.147 38.382 38.487 0.070 0.000 0.969 175 N HN 0.474 nan 8.380 nan 0.000 0.450 176 T N -2.205 112.399 114.554 0.084 0.000 3.324 176 T HA 0.229 4.583 4.350 0.006 0.000 0.250 176 T C 0.868 175.626 174.700 0.097 0.000 1.059 176 T CA -0.220 61.928 62.100 0.080 0.000 0.951 176 T CB -0.649 68.261 68.868 0.070 0.000 1.030 176 T HN 0.214 nan 8.240 nan 0.000 0.576 177 L N -0.804 120.497 121.223 0.130 0.000 2.640 177 L HA 0.491 4.835 4.340 0.006 0.000 0.230 177 L C 1.078 178.090 176.870 0.236 0.000 1.123 177 L CA -0.217 54.728 54.840 0.175 0.000 0.900 177 L CB 0.141 42.349 42.059 0.247 0.000 1.146 177 L HN 0.102 nan 8.230 nan 0.000 0.484 178 R N -0.886 119.720 120.500 0.177 0.000 2.698 178 R HA 0.292 4.636 4.340 0.006 0.000 0.275 178 R C -0.053 176.306 176.300 0.099 0.000 1.001 178 R CA -0.641 55.561 56.100 0.171 0.000 0.896 178 R CB 1.994 32.367 30.300 0.122 0.000 1.218 178 R HN -0.299 nan 8.270 nan 0.000 0.462 179 K N 0.306 120.759 120.400 0.087 0.000 2.323 179 K HA 0.022 4.345 4.320 0.006 0.000 0.197 179 K C 0.122 176.746 176.600 0.040 0.000 1.043 179 K CA 0.658 56.979 56.287 0.056 0.000 0.997 179 K CB -0.097 32.433 32.500 0.049 0.000 0.807 179 K HN 0.582 nan 8.250 nan 0.000 0.497 180 D N -1.629 118.793 120.400 0.036 0.000 2.376 180 D HA 0.063 4.707 4.640 0.006 0.000 0.268 180 D C 1.358 177.664 176.300 0.010 0.000 1.252 180 D CA -0.126 53.884 54.000 0.018 0.000 1.041 180 D CB -0.298 40.508 40.800 0.010 0.000 1.109 180 D HN -0.039 nan 8.370 nan 0.000 0.552 181 G N -1.716 107.085 108.800 0.002 0.000 2.744 181 G HA2 -0.167 3.797 3.960 0.006 0.000 0.211 181 G HA3 -0.167 3.797 3.960 0.006 0.000 0.211 181 G C 1.094 175.991 174.900 -0.006 0.000 1.143 181 G CA 0.062 45.163 45.100 0.001 0.000 0.788 181 G HN 0.421 nan 8.290 nan 0.000 0.534 182 K N 0.963 121.349 120.400 -0.023 0.000 2.437 182 K HA 0.141 4.465 4.320 0.006 0.000 0.198 182 K C 2.261 178.838 176.600 -0.037 0.000 1.024 182 K CA 0.010 56.272 56.287 -0.042 0.000 1.148 182 K CB 0.056 32.502 32.500 -0.090 0.000 0.860 182 K HN 0.341 nan 8.250 nan 0.000 0.515 183 K N -0.581 119.815 120.400 -0.005 0.000 2.288 183 K HA -0.115 4.208 4.320 0.006 0.000 0.201 183 K C 0.144 176.768 176.600 0.040 0.000 1.048 183 K CA 1.570 57.867 56.287 0.018 0.000 0.956 183 K CB 0.138 32.661 32.500 0.038 0.000 0.746 183 K HN 0.011 nan 8.250 nan 0.000 0.461 184 D N 0.867 121.289 120.400 0.037 0.000 2.350 184 D HA -0.056 4.587 4.640 0.006 0.000 0.216 184 D C 0.620 176.964 176.300 0.072 0.000 0.968 184 D CA 0.704 54.736 54.000 0.053 0.000 0.894 184 D CB -0.028 40.796 40.800 0.040 0.000 0.909 184 D HN 0.282 nan 8.370 nan 0.000 0.520 185 C N 0.636 119.973 119.300 0.061 0.000 2.480 185 C HA 0.297 4.761 4.460 0.006 0.000 0.317 185 C C 0.386 175.461 174.990 0.142 0.000 1.300 185 C CA -0.832 58.240 59.018 0.090 0.000 1.706 185 C CB -1.540 26.219 27.740 0.032 0.000 1.840 185 C HN 0.308 nan 8.230 nan 0.000 0.596 186 C N 1.503 120.902 119.300 0.166 0.000 2.507 186 C HA 0.871 5.335 4.460 0.006 0.000 0.319 186 C C -0.386 174.806 174.990 0.336 0.000 1.208 186 C CA -0.571 58.559 59.018 0.188 0.000 1.619 186 C CB 0.321 28.133 27.740 0.120 0.000 2.230 186 C HN 0.611 nan 8.230 nan 0.000 0.492 187 F N 0.503 120.555 119.950 0.170 0.000 2.645 187 F HA 0.814 5.345 4.527 0.007 0.000 0.310 187 F C -0.880 175.078 175.800 0.262 0.000 1.102 187 F CA -1.068 57.036 58.000 0.174 0.000 0.952 187 F CB 1.067 40.149 39.000 0.136 0.000 1.326 187 F HN 0.655 nan 8.300 nan 0.000 0.456 188 E N 1.698 122.103 120.200 0.342 0.000 2.317 188 E HA 0.714 5.068 4.350 0.006 0.000 0.270 188 E C -1.706 175.084 176.600 0.316 0.000 0.885 188 E CA -1.007 55.534 56.400 0.235 0.000 0.760 188 E CB 3.144 32.906 29.700 0.103 0.000 1.227 188 E HN 0.719 nan 8.360 nan 0.000 0.434 189 I N 2.060 122.806 120.570 0.293 0.000 2.405 189 I HA 0.217 4.390 4.170 0.006 0.000 0.280 189 I C -0.795 175.470 176.117 0.246 0.000 1.027 189 I CA -0.922 60.564 61.300 0.311 0.000 1.161 189 I CB 1.199 39.397 38.000 0.330 0.000 1.300 189 I HN 0.616 nan 8.210 nan 0.000 0.463 190 C N 6.406 125.815 119.300 0.182 0.000 2.416 190 C HA 0.517 4.981 4.460 0.006 0.000 0.355 190 C C 1.371 176.260 174.990 -0.169 0.000 1.211 190 C CA -0.824 58.208 59.018 0.023 0.000 1.699 190 C CB -1.078 26.659 27.740 -0.005 0.000 2.310 190 C HN 0.799 nan 8.230 nan 0.000 0.539 191 A N 6.898 129.452 122.820 -0.443 0.000 2.547 191 A HA 0.287 4.610 4.320 0.006 0.000 0.233 191 A C -0.343 176.914 177.584 -0.546 0.000 1.067 191 A CA -0.348 51.090 52.037 -0.998 0.000 0.763 191 A CB -0.012 18.652 19.000 -0.560 0.000 1.007 191 A HN 0.703 nan 8.150 nan 0.000 0.506 192 P HA -0.132 nan 4.420 nan 0.000 0.215 192 P C 0.607 177.806 177.300 -0.169 0.000 1.157 192 P CA 1.308 64.267 63.100 -0.234 0.000 0.859 192 P CB -0.369 31.236 31.700 -0.159 0.000 0.786 193 D N 0.907 121.211 120.400 -0.159 0.000 2.430 193 D HA -0.162 4.481 4.640 0.006 0.000 0.260 193 D C 0.135 176.345 176.300 -0.151 0.000 1.244 193 D CA 0.396 54.320 54.000 -0.126 0.000 0.986 193 D CB -0.694 40.052 40.800 -0.090 0.000 0.925 193 D HN 0.016 nan 8.370 nan 0.000 0.506 194 K N 0.405 120.703 120.400 -0.170 0.000 3.264 194 K HA -0.204 4.120 4.320 0.006 0.000 0.267 194 K C -0.237 176.226 176.600 -0.230 0.000 0.886 194 K CA 0.435 56.611 56.287 -0.185 0.000 0.665 194 K CB -0.847 31.561 32.500 -0.152 0.000 1.447 194 K HN 0.440 nan 8.250 nan 0.000 0.464 195 R N 0.664 121.003 120.500 -0.269 0.000 2.294 195 R HA 0.454 4.797 4.340 0.006 0.000 0.319 195 R C 0.091 176.137 176.300 -0.422 0.000 0.984 195 R CA -0.609 55.277 56.100 -0.356 0.000 0.861 195 R CB 0.689 30.788 30.300 -0.336 0.000 1.104 195 R HN 0.160 nan 8.270 nan 0.000 0.451 196 I N 4.444 124.711 120.570 -0.505 0.000 2.466 196 I HA 0.283 4.457 4.170 0.006 0.000 0.289 196 I C -0.991 174.781 176.117 -0.574 0.000 1.026 196 I CA -0.905 60.154 61.300 -0.403 0.000 1.078 196 I CB 1.706 39.552 38.000 -0.258 0.000 1.249 196 I HN 0.437 nan 8.210 nan 0.000 0.429 197 Y N 4.608 124.705 120.300 -0.338 0.000 2.328 197 Y HA 0.415 4.968 4.550 0.006 0.000 0.337 197 Y C -0.036 175.547 175.900 -0.527 0.000 1.008 197 Y CA -0.546 57.249 58.100 -0.508 0.000 1.129 197 Y CB 1.335 39.472 38.460 -0.538 0.000 1.185 197 Y HN 0.427 nan 8.280 nan 0.000 0.476 198 Q N 3.795 123.283 119.800 -0.520 0.000 2.293 198 Q HA 0.543 4.887 4.340 0.006 0.000 0.261 198 Q C -1.513 174.199 176.000 -0.480 0.000 0.960 198 Q CA -0.657 54.931 55.803 -0.358 0.000 0.882 198 Q CB 1.769 30.373 28.738 -0.223 0.000 1.275 198 Q HN 0.524 nan 8.270 nan 0.000 0.445 199 F N 0.015 119.866 119.950 -0.165 0.000 2.522 199 F HA 0.491 5.022 4.527 0.006 0.000 0.324 199 F C 0.205 175.843 175.800 -0.269 0.000 1.077 199 F CA -0.889 56.971 58.000 -0.232 0.000 0.944 199 F CB 2.054 40.515 39.000 -0.899 0.000 1.175 199 F HN 0.234 nan 8.300 nan 0.000 0.468 200 T N 1.769 116.213 114.554 -0.183 0.000 2.779 200 T HA 0.736 5.090 4.350 0.006 0.000 0.280 200 T C -0.139 174.530 174.700 -0.051 0.000 0.987 200 T CA -0.621 61.319 62.100 -0.266 0.000 0.966 200 T CB 1.458 69.922 68.868 -0.672 0.000 0.933 200 T HN 0.764 nan 8.240 nan 0.000 0.442 201 A N 1.900 124.764 122.820 0.074 0.000 2.247 201 A HA 0.855 5.178 4.320 0.006 0.000 0.313 201 A C 1.391 179.040 177.584 0.108 0.000 1.109 201 A CA -0.350 51.789 52.037 0.170 0.000 0.890 201 A CB 0.220 19.416 19.000 0.327 0.000 1.239 201 A HN 0.931 nan 8.150 nan 0.000 0.506 202 A N -0.597 122.307 122.820 0.139 0.000 2.218 202 A HA 0.472 4.796 4.320 0.006 0.000 0.209 202 A C 0.917 178.545 177.584 0.074 0.000 1.168 202 A CA 1.241 53.335 52.037 0.095 0.000 0.804 202 A CB -0.623 18.452 19.000 0.125 0.000 0.834 202 A HN 2.014 nan 8.150 nan 0.000 0.482 203 S N -3.348 112.405 115.700 0.088 0.000 2.587 203 S HA 0.482 4.955 4.470 0.006 0.000 0.269 203 S C -2.940 171.707 174.600 0.077 0.000 1.154 203 S CA -0.689 57.551 58.200 0.067 0.000 0.824 203 S CB 0.925 64.160 63.200 0.059 0.000 1.118 203 S HN -0.136 nan 8.310 nan 0.000 0.462 204 P HA -0.027 nan 4.420 nan 0.000 0.221 204 P C 1.121 178.458 177.300 0.062 0.000 1.145 204 P CA 1.103 64.242 63.100 0.064 0.000 0.795 204 P CB 0.120 31.847 31.700 0.046 0.000 0.775 205 K N 0.084 120.515 120.400 0.053 0.000 2.137 205 K HA -0.084 4.240 4.320 0.006 0.000 0.202 205 K C 1.763 178.391 176.600 0.046 0.000 1.052 205 K CA 1.270 57.578 56.287 0.035 0.000 0.961 205 K CB -1.141 31.371 32.500 0.021 0.000 0.741 205 K HN -0.124 nan 8.250 nan 0.000 0.452 206 D N -0.012 120.439 120.400 0.086 0.000 2.123 206 D HA -0.110 4.534 4.640 0.006 0.000 0.196 206 D C 1.530 177.969 176.300 0.231 0.000 0.992 206 D CA 1.601 55.690 54.000 0.148 0.000 0.833 206 D CB -0.081 40.828 40.800 0.182 0.000 0.954 206 D HN 0.247 nan 8.370 nan 0.000 0.455 207 A N 0.460 123.398 122.820 0.195 0.000 1.855 207 A HA -0.148 4.176 4.320 0.006 0.000 0.215 207 A C 2.103 179.672 177.584 -0.026 0.000 1.191 207 A CA 1.603 53.738 52.037 0.162 0.000 0.613 207 A CB -0.695 18.451 19.000 0.243 0.000 0.829 207 A HN 0.338 nan 8.150 nan 0.000 0.442 208 E N -0.107 120.098 120.200 0.007 0.000 2.130 208 E HA -0.243 4.110 4.350 0.006 0.000 0.196 208 E C 1.951 178.513 176.600 -0.064 0.000 0.998 208 E CA 1.466 57.848 56.400 -0.030 0.000 0.806 208 E CB -0.219 29.478 29.700 -0.004 0.000 0.738 208 E HN 0.745 nan 8.360 nan 0.000 0.459 209 E N 0.030 120.195 120.200 -0.059 0.000 2.047 209 E HA -0.167 4.187 4.350 0.006 0.000 0.191 209 E C 1.772 178.278 176.600 -0.157 0.000 0.987 209 E CA 0.889 57.217 56.400 -0.119 0.000 0.799 209 E CB -0.140 29.468 29.700 -0.154 0.000 0.752 209 E HN 0.341 nan 8.360 nan 0.000 0.449 210 W N 0.323 121.463 121.300 -0.267 0.000 2.335 210 W HA -0.228 4.435 4.660 0.005 0.000 0.311 210 W C 2.274 178.535 176.519 -0.430 0.000 1.213 210 W CA 0.649 57.770 57.345 -0.374 0.000 1.274 210 W CB -0.360 28.788 29.460 -0.520 0.000 1.148 210 W HN -0.057 nan 8.180 nan 0.000 0.498 211 V N -0.095 119.652 119.914 -0.278 0.000 2.358 211 V HA -0.292 3.832 4.120 0.006 0.000 0.246 211 V C 2.345 178.412 176.094 -0.044 0.000 1.047 211 V CA 1.575 63.757 62.300 -0.197 0.000 1.035 211 V CB -0.818 30.902 31.823 -0.171 0.000 0.658 211 V HN 0.132 nan 8.190 nan 0.000 0.452 212 Q N -0.194 119.581 119.800 -0.041 0.000 2.050 212 Q HA -0.251 4.092 4.340 0.006 0.000 0.202 212 Q C 2.210 178.236 176.000 0.044 0.000 0.980 212 Q CA 2.094 57.897 55.803 0.001 0.000 0.840 212 Q CB -0.584 28.137 28.738 -0.029 0.000 0.898 212 Q HN 0.699 nan 8.270 nan 0.000 0.424 213 Q N 0.440 120.233 119.800 -0.013 0.000 2.050 213 Q HA -0.053 4.291 4.340 0.006 0.000 0.202 213 Q C 2.057 178.137 176.000 0.133 0.000 0.980 213 Q CA 1.269 57.071 55.803 -0.003 0.000 0.840 213 Q CB -0.301 28.357 28.738 -0.133 0.000 0.898 213 Q HN 0.381 nan 8.270 nan 0.000 0.424 214 L N -0.157 121.145 121.223 0.131 0.000 2.093 214 L HA -0.117 4.227 4.340 0.006 0.000 0.208 214 L C 2.427 179.390 176.870 0.156 0.000 1.085 214 L CA 1.188 56.131 54.840 0.172 0.000 0.755 214 L CB -0.273 41.895 42.059 0.182 0.000 0.904 214 L HN 0.193 nan 8.230 nan 0.000 0.435 215 K N -0.642 119.839 120.400 0.135 0.000 2.103 215 K HA -0.179 4.145 4.320 0.006 0.000 0.204 215 K C 2.047 178.724 176.600 0.129 0.000 1.052 215 K CA 1.225 57.583 56.287 0.117 0.000 0.945 215 K CB -0.120 32.438 32.500 0.097 0.000 0.722 215 K HN 0.089 nan 8.250 nan 0.000 0.443 216 F N 1.977 121.940 119.950 0.022 0.000 2.069 216 F HA -0.274 4.256 4.527 0.005 0.000 0.298 216 F C 1.810 177.629 175.800 0.032 0.000 1.113 216 F CA 1.389 59.400 58.000 0.019 0.000 1.214 216 F CB -0.117 38.885 39.000 0.002 0.000 0.978 216 F HN -0.110 nan 8.300 nan 0.000 0.474 217 I N 0.647 121.297 120.570 0.133 0.000 2.264 217 I HA -0.275 3.899 4.170 0.006 0.000 0.248 217 I C 2.407 178.502 176.117 -0.035 0.000 1.111 217 I CA 1.383 62.703 61.300 0.034 0.000 1.382 217 I CB -1.532 36.571 38.000 0.172 0.000 1.060 217 I HN 0.302 nan 8.210 nan 0.000 0.418 218 L N 0.078 121.310 121.223 0.015 0.000 2.395 218 L HA -0.136 4.208 4.340 0.006 0.000 0.218 218 L C 2.072 178.931 176.870 -0.018 0.000 1.130 218 L CA 0.840 55.699 54.840 0.032 0.000 0.826 218 L CB -0.199 41.909 42.059 0.081 0.000 0.941 218 L HN 0.464 nan 8.230 nan 0.000 0.451 219 Q N -3.035 116.715 119.800 -0.084 0.000 2.081 219 Q HA 0.093 4.437 4.340 0.006 0.000 0.220 219 Q C -0.528 175.369 176.000 -0.171 0.000 0.775 219 Q CA -0.145 55.605 55.803 -0.089 0.000 0.983 219 Q CB 0.510 29.226 28.738 -0.037 0.000 1.188 219 Q HN 0.166 nan 8.270 nan 0.000 0.458 220 D N 1.482 121.676 120.400 -0.344 0.000 3.058 220 D HA 0.335 4.979 4.640 0.006 0.000 0.272 220 D C 0.260 176.352 176.300 -0.347 0.000 1.350 220 D CA -0.060 53.702 54.000 -0.398 0.000 0.863 220 D CB 0.646 41.045 40.800 -0.669 0.000 1.064 220 D HN 0.227 nan 8.370 nan 0.000 0.488 221 L N -0.574 120.529 121.223 -0.200 0.000 3.521 221 L HA 0.249 4.593 4.340 0.006 0.000 0.323 221 L C 1.145 177.978 176.870 -0.063 0.000 1.268 221 L CA -0.409 54.358 54.840 -0.121 0.000 1.064 221 L CB 0.522 42.522 42.059 -0.099 0.000 1.455 221 L HN 0.165 nan 8.230 nan 0.000 0.622 222 G N 0.000 108.762 108.800 -0.063 0.000 5.446 222 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 222 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 222 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925