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 1u5e_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 3.961 3.960 0.001 0.000 0.244 12 G C 0.000 174.943 174.900 0.072 0.000 0.946 12 G CA 0.000 45.143 45.100 0.072 0.000 0.502 13 S N 2.732 118.476 115.700 0.074 0.000 2.475 13 S HA 0.515 4.986 4.470 0.001 0.000 0.249 13 S C -1.283 173.361 174.600 0.073 0.000 1.298 13 S CA -0.841 57.399 58.200 0.066 0.000 1.125 13 S CB 1.584 64.808 63.200 0.040 0.000 1.054 13 S HN 0.232 nan 8.310 nan 0.000 0.484 14 P HA -0.153 nan 4.420 nan 0.000 0.214 14 P C 1.158 178.479 177.300 0.034 0.000 1.163 14 P CA 1.120 64.292 63.100 0.120 0.000 0.889 14 P CB 0.228 32.016 31.700 0.147 0.000 0.790 15 E N -0.121 120.087 120.200 0.012 0.000 2.097 15 E HA -0.265 4.086 4.350 0.001 0.000 0.196 15 E C 2.058 178.651 176.600 -0.012 0.000 1.000 15 E CA 1.557 57.949 56.400 -0.013 0.000 0.804 15 E CB -0.471 29.226 29.700 -0.004 0.000 0.740 15 E HN 0.597 nan 8.360 nan 0.000 0.454 16 E N 0.707 120.911 120.200 0.007 0.000 2.274 16 E HA -0.150 4.201 4.350 0.001 0.000 0.194 16 E C 1.905 178.512 176.600 0.012 0.000 0.996 16 E CA 0.619 57.023 56.400 0.007 0.000 0.840 16 E CB 0.058 29.765 29.700 0.011 0.000 0.772 16 E HN 0.171 nan 8.360 nan 0.000 0.491 17 I N 1.616 122.203 120.570 0.029 0.000 2.277 17 I HA -0.099 4.072 4.170 0.001 0.000 0.243 17 I C 2.460 178.593 176.117 0.027 0.000 1.094 17 I CA 0.985 62.316 61.300 0.051 0.000 1.393 17 I CB -0.923 37.144 38.000 0.111 0.000 1.078 17 I HN 0.170 nan 8.210 nan 0.000 0.417 18 R N 0.860 121.335 120.500 -0.043 0.000 2.152 18 R HA -0.151 4.190 4.340 0.001 0.000 0.232 18 R C 1.896 178.160 176.300 -0.059 0.000 1.117 18 R CA 1.079 57.111 56.100 -0.114 0.000 0.981 18 R CB -0.356 29.772 30.300 -0.285 0.000 0.870 18 R HN 0.440 nan 8.270 nan 0.000 0.451 19 N N 1.153 119.831 118.700 -0.037 0.000 2.120 19 N HA -0.171 4.570 4.740 0.001 0.000 0.188 19 N C 1.731 177.236 175.510 -0.007 0.000 1.024 19 N CA 0.970 54.008 53.050 -0.020 0.000 0.852 19 N CB -0.272 38.207 38.487 -0.013 0.000 1.003 19 N HN 0.130 nan 8.380 nan 0.000 0.424 20 L N 1.003 122.227 121.223 0.002 0.000 2.027 20 L HA 0.009 4.349 4.340 0.001 0.000 0.206 20 L C 1.977 178.858 176.870 0.019 0.000 1.074 20 L CA 1.288 56.133 54.840 0.009 0.000 0.745 20 L CB -0.541 41.526 42.059 0.013 0.000 0.898 20 L HN 0.089 nan 8.230 nan 0.000 0.433 21 L N -0.650 120.590 121.223 0.027 0.000 2.141 21 L HA -0.127 4.214 4.340 0.001 0.000 0.209 21 L C 2.694 179.583 176.870 0.032 0.000 1.094 21 L CA 0.935 55.800 54.840 0.042 0.000 0.763 21 L CB -0.954 41.143 42.059 0.064 0.000 0.908 21 L HN 0.379 nan 8.230 nan 0.000 0.437 22 A N 0.213 123.039 122.820 0.010 0.000 1.892 22 A HA -0.266 4.054 4.320 0.001 0.000 0.218 22 A C 1.945 179.545 177.584 0.027 0.000 1.188 22 A CA 2.205 54.247 52.037 0.007 0.000 0.631 22 A CB -0.562 18.431 19.000 -0.011 0.000 0.822 22 A HN 0.356 nan 8.150 nan 0.000 0.447 23 D N -0.440 119.976 120.400 0.027 0.000 2.144 23 D HA -0.088 4.553 4.640 0.001 0.000 0.199 23 D C 2.103 178.449 176.300 0.077 0.000 0.984 23 D CA 1.321 55.346 54.000 0.041 0.000 0.834 23 D CB -0.482 40.327 40.800 0.015 0.000 0.955 23 D HN 0.213 nan 8.370 nan 0.000 0.465 24 V N 1.032 120.985 119.914 0.065 0.000 2.255 24 V HA -0.255 3.865 4.120 0.001 0.000 0.247 24 V C 2.494 178.671 176.094 0.137 0.000 1.051 24 V CA 1.978 64.339 62.300 0.101 0.000 1.018 24 V CB -0.476 31.391 31.823 0.073 0.000 0.641 24 V HN 0.218 nan 8.190 nan 0.000 0.445 25 E N -0.373 119.880 120.200 0.088 0.000 2.097 25 E HA -0.246 4.105 4.350 0.001 0.000 0.196 25 E C 2.207 178.847 176.600 0.067 0.000 1.000 25 E CA 1.948 58.390 56.400 0.070 0.000 0.804 25 E CB -0.160 29.567 29.700 0.044 0.000 0.740 25 E HN 0.643 nan 8.360 nan 0.000 0.454 26 T N 0.474 115.073 114.554 0.075 0.000 2.652 26 T HA -0.191 4.160 4.350 0.001 0.000 0.267 26 T C 1.351 176.108 174.700 0.095 0.000 1.039 26 T CA 1.427 63.568 62.100 0.069 0.000 1.153 26 T CB -0.547 68.365 68.868 0.073 0.000 0.863 26 T HN 0.240 nan 8.240 nan 0.000 0.428 27 F N 1.899 121.851 119.950 0.003 0.000 2.011 27 F HA -0.212 4.316 4.527 0.000 0.000 0.296 27 F C 2.359 178.162 175.800 0.005 0.000 1.144 27 F CA 1.406 59.409 58.000 0.004 0.000 1.185 27 F CB -0.808 38.195 39.000 0.005 0.000 0.961 27 F HN -0.083 nan 8.300 nan 0.000 0.485 28 V N 0.366 120.297 119.914 0.029 0.000 2.295 28 V HA -0.294 3.827 4.120 0.001 0.000 0.246 28 V C 2.621 178.649 176.094 -0.110 0.000 1.049 28 V CA 1.932 64.182 62.300 -0.083 0.000 1.024 28 V CB -1.719 30.145 31.823 0.067 0.000 0.648 28 V HN 0.526 nan 8.190 nan 0.000 0.447 29 A N -0.459 122.334 122.820 -0.044 0.000 1.898 29 A HA -0.140 4.181 4.320 0.001 0.000 0.214 29 A C 1.992 179.534 177.584 -0.070 0.000 1.183 29 A CA 1.794 53.803 52.037 -0.045 0.000 0.622 29 A CB -0.319 18.672 19.000 -0.015 0.000 0.824 29 A HN 0.578 nan 8.150 nan 0.000 0.444 30 D N -1.489 118.869 120.400 -0.071 0.000 2.566 30 D HA -0.002 4.638 4.640 0.001 0.000 0.253 30 D C 1.956 178.195 176.300 -0.102 0.000 0.992 30 D CA 1.524 55.485 54.000 -0.065 0.000 0.940 30 D CB -0.846 39.938 40.800 -0.027 0.000 1.095 30 D HN 0.272 nan 8.370 nan 0.000 0.480 31 T N 2.096 116.573 114.554 -0.128 0.000 2.685 31 T HA -0.122 4.228 4.350 0.001 0.000 0.268 31 T C 2.083 176.631 174.700 -0.253 0.000 1.034 31 T CA 0.943 62.946 62.100 -0.162 0.000 1.149 31 T CB -0.296 68.492 68.868 -0.133 0.000 0.860 31 T HN 0.099 nan 8.240 nan 0.000 0.449 32 L N -0.077 120.918 121.223 -0.379 0.000 2.554 32 L HA 0.175 4.516 4.340 0.001 0.000 0.226 32 L C 1.224 177.993 176.870 -0.167 0.000 1.137 32 L CA 0.224 54.875 54.840 -0.314 0.000 0.863 32 L CB -0.238 41.593 42.059 -0.380 0.000 0.985 32 L HN 0.088 nan 8.230 nan 0.000 0.451 33 K N 0.604 120.925 120.400 -0.133 0.000 2.401 33 K HA 0.206 4.526 4.320 0.001 0.000 0.278 33 K C 1.147 177.710 176.600 -0.062 0.000 1.018 33 K CA 0.829 57.067 56.287 -0.080 0.000 0.981 33 K CB 0.632 33.095 32.500 -0.062 0.000 0.933 33 K HN 0.172 nan 8.250 nan 0.000 0.477 34 G N 2.562 111.334 108.800 -0.047 0.000 2.267 34 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 34 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 34 G C 0.039 174.918 174.900 -0.035 0.000 0.998 34 G CA 0.096 45.176 45.100 -0.035 0.000 0.620 34 G HN 0.647 nan 8.290 nan 0.000 0.529 35 E N 0.511 120.682 120.200 -0.048 0.000 2.392 35 E HA 0.234 4.584 4.350 0.001 0.000 0.256 35 E C 0.170 176.753 176.600 -0.029 0.000 1.145 35 E CA -0.320 56.056 56.400 -0.040 0.000 0.929 35 E CB 0.500 30.167 29.700 -0.056 0.000 0.998 35 E HN 0.312 nan 8.360 nan 0.000 0.442 36 N N 2.008 120.697 118.700 -0.018 0.000 2.645 36 N HA 0.173 4.913 4.740 0.001 0.000 0.233 36 N C -1.320 174.184 175.510 -0.010 0.000 1.058 36 N CA -0.044 52.998 53.050 -0.012 0.000 0.942 36 N CB -0.191 38.292 38.487 -0.007 0.000 1.210 36 N HN 0.273 nan 8.380 nan 0.000 0.512 37 L N 1.185 122.400 121.223 -0.013 0.000 2.330 37 L HA 0.540 4.880 4.340 0.001 0.000 0.271 37 L C 0.770 177.638 176.870 -0.005 0.000 1.013 37 L CA -1.118 53.717 54.840 -0.009 0.000 0.816 37 L CB 1.652 43.701 42.059 -0.016 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 -0.000 0.000 2.592 38 S HA -0.033 4.438 4.470 0.001 0.000 0.256 38 S C 0.827 175.427 174.600 -0.000 0.000 1.369 38 S CA -0.416 57.784 58.200 0.001 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 0.641 121.041 120.400 0.000 0.000 2.228 39 K HA -0.057 4.264 4.320 0.001 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 4.254 4.320 0.001 0.000 0.207 40 K C 1.992 178.596 176.600 0.006 0.000 1.045 40 K CA 1.188 57.479 56.287 0.005 0.000 0.937 40 K CB -0.248 32.256 32.500 0.007 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 4.122 4.320 0.001 0.000 0.220 41 A C 1.950 179.534 177.584 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 -0.633 119.765 120.400 -0.003 0.000 2.103 42 K HA -0.103 4.218 4.320 0.001 0.000 0.204 42 K C 1.852 178.449 176.600 -0.005 0.000 1.052 42 K CA 1.386 57.668 56.287 -0.009 0.000 0.945 42 K CB -0.128 32.367 32.500 -0.010 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 -0.001 0.000 2.112 43 E HA -0.088 4.263 4.350 0.001 0.000 0.190 43 E C 1.856 178.459 176.600 0.005 0.000 0.979 43 E CA 0.776 57.177 56.400 0.001 0.000 0.814 43 E CB 0.185 29.887 29.700 0.002 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 0.007 0.000 2.148 44 K HA -0.104 4.217 4.320 0.001 0.000 0.204 44 K C 2.200 178.808 176.600 0.014 0.000 1.050 44 K CA 0.667 56.961 56.287 0.012 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 1.239 121.743 120.500 0.007 0.000 2.120 45 R HA -0.133 4.207 4.340 0.001 0.000 0.234 45 R C 1.495 177.796 176.300 0.002 0.000 1.123 45 R CA 1.389 57.490 56.100 0.002 0.000 0.975 45 R CB 0.154 30.443 30.300 -0.019 0.000 0.866 45 R HN 0.176 nan 8.270 nan 0.000 0.446 46 E N -0.155 120.046 120.200 0.001 0.000 2.086 46 E HA -0.054 4.296 4.350 0.001 0.000 0.190 46 E C 2.048 178.652 176.600 0.007 0.000 0.975 46 E CA 0.751 57.152 56.400 0.001 0.000 0.813 46 E CB -0.223 29.477 29.700 0.000 0.000 0.768 46 E HN 0.199 nan 8.360 nan 0.000 0.457 47 S N 1.604 117.310 115.700 0.009 0.000 2.369 47 S HA -0.164 4.307 4.470 0.001 0.000 0.225 47 S C 2.065 176.676 174.600 0.019 0.000 1.043 47 S CA 1.071 59.279 58.200 0.013 0.000 1.074 47 S CB -0.383 62.825 63.200 0.014 0.000 0.962 47 S HN 0.190 nan 8.310 nan 0.000 0.433 48 L N 0.659 121.896 121.223 0.023 0.000 2.083 48 L HA -0.111 4.229 4.340 0.001 0.000 0.209 48 L C 2.116 179.005 176.870 0.031 0.000 1.083 48 L CA 1.116 55.975 54.840 0.031 0.000 0.752 48 L CB -0.413 41.672 42.059 0.043 0.000 0.899 48 L HN 0.362 nan 8.230 nan 0.000 0.433 49 I N -0.244 120.341 120.570 0.024 0.000 2.208 49 I HA -0.350 3.820 4.170 0.001 0.000 0.245 49 I C 2.436 178.567 176.117 0.025 0.000 1.097 49 I CA 1.446 62.760 61.300 0.023 0.000 1.363 49 I CB -0.216 37.791 38.000 0.012 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 4.149 4.320 0.001 0.000 0.208 50 K C 2.106 178.722 176.600 0.026 0.000 1.048 50 K CA 1.365 57.664 56.287 0.021 0.000 0.929 50 K CB -0.149 32.360 32.500 0.015 0.000 0.713 50 K HN 0.209 nan 8.250 nan 0.000 0.439 51 K N 0.769 121.185 120.400 0.027 0.000 2.103 51 K HA -0.104 4.216 4.320 0.001 0.000 0.207 51 K C 2.066 178.691 176.600 0.042 0.000 1.048 51 K CA 1.286 57.591 56.287 0.031 0.000 0.930 51 K CB -0.184 32.334 32.500 0.029 0.000 0.716 51 K HN 0.110 nan 8.250 nan 0.000 0.444 52 I N 1.313 121.911 120.570 0.046 0.000 2.208 52 I HA -0.323 3.848 4.170 0.001 0.000 0.245 52 I C 2.102 178.257 176.117 0.063 0.000 1.097 52 I CA 1.414 62.749 61.300 0.058 0.000 1.363 52 I CB -0.211 37.822 38.000 0.054 0.000 1.051 52 I HN 0.126 nan 8.210 nan 0.000 0.413 53 K N 0.554 120.984 120.400 0.050 0.000 2.063 53 K HA -0.198 4.122 4.320 0.001 0.000 0.208 53 K C 1.621 178.260 176.600 0.065 0.000 1.048 53 K CA 1.702 58.020 56.287 0.052 0.000 0.928 53 K CB -0.160 32.363 32.500 0.039 0.000 0.713 53 K HN 0.314 nan 8.250 nan 0.000 0.442 54 D N 0.122 120.554 120.400 0.054 0.000 2.234 54 D HA -0.086 4.554 4.640 0.001 0.000 0.205 54 D C 1.702 178.039 176.300 0.061 0.000 0.962 54 D CA 0.549 54.578 54.000 0.049 0.000 0.855 54 D CB 0.006 40.824 40.800 0.029 0.000 0.951 54 D HN -0.064 nan 8.370 nan 0.000 0.500 55 V N 0.910 120.866 119.914 0.071 0.000 3.141 55 V HA -0.138 3.982 4.120 0.001 0.000 0.265 55 V C 1.923 178.094 176.094 0.128 0.000 1.126 55 V CA 1.208 63.550 62.300 0.070 0.000 1.141 55 V CB -0.277 31.590 31.823 0.073 0.000 0.743 55 V HN 0.074 nan 8.190 nan 0.000 0.492 56 K N 0.547 121.061 120.400 0.189 0.000 2.209 56 K HA -0.108 4.213 4.320 0.001 0.000 0.204 56 K C 2.084 178.936 176.600 0.420 0.000 1.048 56 K CA 1.529 58.005 56.287 0.314 0.000 0.940 56 K CB -0.213 32.415 32.500 0.213 0.000 0.729 56 K HN 0.687 nan 8.250 nan 0.000 0.451 57 S N 0.124 115.970 115.700 0.244 0.000 2.555 57 S HA -0.036 4.435 4.470 0.001 0.000 0.230 57 S C 1.839 176.482 174.600 0.071 0.000 0.978 57 S CA 0.347 58.641 58.200 0.158 0.000 0.934 57 S CB 0.054 63.284 63.200 0.051 0.000 0.766 57 S HN 0.022 nan 8.310 nan 0.000 0.533 58 V N 0.306 120.244 119.914 0.040 0.000 2.871 58 V HA 0.052 4.173 4.120 0.001 0.000 0.256 58 V C 1.128 177.132 176.094 -0.150 0.000 1.082 58 V CA 1.068 63.287 62.300 -0.135 0.000 1.105 58 V CB -0.604 31.056 31.823 -0.272 0.000 0.713 58 V HN 0.617 nan 8.190 nan 0.000 0.473 59 Y N -1.577 118.866 120.300 0.239 0.000 2.461 59 Y HA 0.160 4.711 4.550 0.001 0.000 0.277 59 Y C 1.658 177.814 175.900 0.425 0.000 1.182 59 Y CA -0.354 57.940 58.100 0.324 0.000 1.276 59 Y CB 0.097 38.809 38.460 0.420 0.000 1.087 59 Y HN 0.140 nan 8.280 nan 0.000 0.519 60 L N 0.419 121.774 121.223 0.220 0.000 1.971 60 L HA -0.314 4.026 4.340 0.001 0.000 0.215 60 L C 2.097 178.993 176.870 0.045 0.000 1.072 60 L CA 1.991 56.762 54.840 -0.115 0.000 0.758 60 L CB -1.091 40.736 42.059 -0.386 0.000 0.889 60 L HN 0.320 nan 8.230 nan 0.000 0.433 61 Q N -1.153 118.649 119.800 0.005 0.000 2.248 61 Q HA -0.283 4.057 4.340 0.001 0.000 0.208 61 Q C 2.060 178.043 176.000 -0.028 0.000 0.984 61 Q CA 1.656 57.437 55.803 -0.035 0.000 0.875 61 Q CB -0.243 28.466 28.738 -0.049 0.000 0.910 61 Q HN 0.601 nan 8.270 nan 0.000 0.433 62 E N -0.031 120.206 120.200 0.061 0.000 2.150 62 E HA -0.146 4.205 4.350 0.001 0.000 0.193 62 E C 0.751 177.196 176.600 -0.259 0.000 0.985 62 E CA 0.727 57.084 56.400 -0.071 0.000 0.814 62 E CB 0.142 29.838 29.700 -0.008 0.000 0.752 62 E HN 0.325 nan 8.360 nan 0.000 0.466 63 F N 0.521 120.527 119.950 0.093 0.000 2.727 63 F HA 0.221 4.749 4.527 0.001 0.000 0.302 63 F C 1.053 176.755 175.800 -0.163 0.000 1.097 63 F CA -0.078 58.009 58.000 0.146 0.000 1.330 63 F CB 0.428 39.630 39.000 0.336 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 -2.761 174.646 177.300 0.178 0.000 1.231 107 P CA -1.234 61.957 63.100 0.152 0.000 0.790 107 P CB 0.220 31.986 31.700 0.110 0.000 0.951 108 P HA 0.298 nan 4.420 nan 0.000 0.269 108 P C -0.320 177.051 177.300 0.118 0.000 1.209 108 P CA 0.158 63.328 63.100 0.117 0.000 0.776 108 P CB 0.466 32.217 31.700 0.084 0.000 0.876 109 I N 0.034 120.678 120.570 0.124 0.000 2.743 109 I HA 0.543 4.714 4.170 0.001 0.000 0.292 109 I C -1.105 175.102 176.117 0.150 0.000 1.343 109 I CA -1.043 60.314 61.300 0.095 0.000 1.038 109 I CB 1.810 39.837 38.000 0.046 0.000 1.311 109 I HN 0.394 nan 8.210 nan 0.000 0.426 110 A N 4.706 127.576 122.820 0.083 0.000 2.386 110 A HA 0.617 4.938 4.320 0.001 0.000 0.248 110 A C 1.289 178.832 177.584 -0.068 0.000 1.082 110 A CA 0.459 52.532 52.037 0.060 0.000 0.789 110 A CB 0.893 19.879 19.000 -0.023 0.000 1.025 110 A HN 1.188 nan 8.150 nan 0.000 0.490 111 A N 0.284 122.881 122.820 -0.372 0.000 1.903 111 A HA -0.201 4.119 4.320 0.001 0.000 0.219 111 A C 1.790 179.166 177.584 -0.346 0.000 1.191 111 A CA 2.095 53.695 52.037 -0.729 0.000 0.638 111 A CB -0.485 17.864 19.000 -1.086 0.000 0.823 111 A HN 0.725 nan 8.150 nan 0.000 0.451 112 Q N -0.299 119.327 119.800 -0.290 0.000 2.444 112 Q HA -0.002 4.339 4.340 0.001 0.000 0.206 112 Q C 0.229 176.162 176.000 -0.111 0.000 0.948 112 Q CA 0.772 56.458 55.803 -0.196 0.000 0.946 112 Q CB 0.006 28.629 28.738 -0.192 0.000 1.027 112 Q HN 0.662 nan 8.270 nan 0.000 0.513 113 D N -0.824 119.520 120.400 -0.093 0.000 2.398 113 D HA 0.096 4.736 4.640 0.001 0.000 0.210 113 D C 0.085 176.351 176.300 -0.056 0.000 1.094 113 D CA -0.105 53.861 54.000 -0.057 0.000 0.839 113 D CB 0.639 41.416 40.800 -0.038 0.000 0.963 113 D HN 0.175 nan 8.370 nan 0.000 0.506 114 L N 3.505 124.678 121.223 -0.083 0.000 2.534 114 L HA 0.092 4.433 4.340 0.001 0.000 0.271 114 L C -1.728 175.118 176.870 -0.039 0.000 1.178 114 L CA -0.920 53.855 54.840 -0.109 0.000 0.907 114 L CB 0.197 42.163 42.059 -0.155 0.000 1.164 114 L HN -0.139 nan 8.230 nan 0.000 0.482 115 P HA 0.015 nan 4.420 nan 0.000 0.276 115 P C -0.043 177.336 177.300 0.132 0.000 1.252 115 P CA -0.505 62.633 63.100 0.063 0.000 0.802 115 P CB 0.488 32.234 31.700 0.078 0.000 1.035 116 F N -0.100 119.836 119.950 -0.024 0.000 2.783 116 F HA -0.197 4.331 4.527 0.001 0.000 0.222 116 F C -0.335 175.443 175.800 -0.038 0.000 1.028 116 F CA 0.356 58.340 58.000 -0.027 0.000 0.862 116 F CB -1.121 37.853 39.000 -0.044 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 -0.107 0.000 2.364 117 V HA -0.030 4.090 4.120 0.001 0.000 0.252 117 V C 1.632 177.612 176.094 -0.190 0.000 1.075 117 V CA 0.443 62.677 62.300 -0.111 0.000 1.033 117 V CB 0.417 32.192 31.823 -0.080 0.000 1.116 117 V HN 0.517 nan 8.190 nan 0.000 0.488 118 I N 3.020 123.495 120.570 -0.157 0.000 2.394 118 I HA -0.014 4.157 4.170 0.001 0.000 0.251 118 I C 1.189 177.183 176.117 -0.205 0.000 1.136 118 I CA 1.205 62.408 61.300 -0.161 0.000 1.425 118 I CB 0.039 38.024 38.000 -0.024 0.000 1.079 118 I HN 0.502 nan 8.210 nan 0.000 0.425 119 K N 0.325 120.577 120.400 -0.246 0.000 2.557 119 K HA 0.683 5.004 4.320 0.001 0.000 0.261 119 K C -1.868 174.505 176.600 -0.379 0.000 0.932 119 K CA -0.536 55.510 56.287 -0.401 0.000 0.829 119 K CB 2.238 34.335 32.500 -0.671 0.000 1.358 119 K HN -0.022 nan 8.250 nan 0.000 0.430 120 A N 1.463 124.060 122.820 -0.372 0.000 2.594 120 A HA 0.972 5.293 4.320 0.001 0.000 0.291 120 A C -0.887 176.583 177.584 -0.189 0.000 1.105 120 A CA -0.292 51.523 52.037 -0.370 0.000 0.694 120 A CB 1.948 20.697 19.000 -0.419 0.000 1.291 120 A HN 0.956 nan 8.150 nan 0.000 0.410 121 G N -1.163 107.483 108.800 -0.257 0.000 2.325 121 G HA2 0.479 4.439 3.960 0.001 0.000 0.297 121 G HA3 0.479 4.439 3.960 0.001 0.000 0.297 121 G C -1.913 172.955 174.900 -0.053 0.000 1.448 121 G CA -0.771 44.348 45.100 0.032 0.000 0.838 121 G HN 0.714 nan 8.290 nan 0.000 0.579 122 Y N -0.085 120.386 120.300 0.285 0.000 2.377 122 Y HA 0.657 5.208 4.550 0.001 0.000 0.330 122 Y C 0.997 177.020 175.900 0.205 0.000 1.108 122 Y CA 0.054 58.314 58.100 0.267 0.000 1.308 122 Y CB 1.053 39.675 38.460 0.269 0.000 1.216 122 Y HN 0.392 nan 8.280 nan 0.000 0.518 123 L N 2.821 124.239 121.223 0.324 0.000 2.376 123 L HA 0.462 4.802 4.340 0.001 0.000 0.258 123 L C -0.522 176.497 176.870 0.250 0.000 1.013 123 L CA -1.146 53.829 54.840 0.225 0.000 0.822 123 L CB 2.438 44.568 42.059 0.118 0.000 1.388 123 L HN 0.511 nan 8.230 nan 0.000 0.413 124 E N 1.778 122.075 120.200 0.162 0.000 2.313 124 E HA 0.363 4.713 4.350 0.001 0.000 0.272 124 E C -0.982 175.835 176.600 0.361 0.000 1.038 124 E CA -0.539 55.985 56.400 0.206 0.000 0.863 124 E CB 2.324 32.013 29.700 -0.018 0.000 1.060 124 E HN 0.291 nan 8.360 nan 0.000 0.402 125 K N 2.096 122.732 120.400 0.392 0.000 2.477 125 K HA 0.542 4.863 4.320 0.001 0.000 0.255 125 K C -1.275 175.337 176.600 0.019 0.000 0.952 125 K CA -0.785 55.544 56.287 0.070 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 2.632 122.934 120.500 -0.329 0.000 2.633 126 R HA 0.199 4.540 4.340 0.001 0.000 0.256 126 R C -1.365 174.647 176.300 -0.481 0.000 1.131 126 R CA -0.634 55.199 56.100 -0.445 0.000 0.994 126 R CB 1.325 31.024 30.300 -1.002 0.000 1.261 126 R HN 0.749 nan 8.270 nan 0.000 0.446 127 R N 2.578 122.839 120.500 -0.397 0.000 2.543 127 R HA 0.059 4.400 4.340 0.001 0.000 0.277 127 R C 1.131 177.156 176.300 -0.459 0.000 1.074 127 R CA -0.074 55.705 56.100 -0.534 0.000 1.076 127 R CB 0.928 30.824 30.300 -0.674 0.000 0.993 127 R HN 0.558 nan 8.270 nan 0.000 0.459 128 K N 2.102 122.240 120.400 -0.437 0.000 2.103 128 K HA -0.190 4.130 4.320 0.001 0.000 0.207 128 K C 1.041 177.477 176.600 -0.273 0.000 1.048 128 K CA 2.060 58.156 56.287 -0.318 0.000 0.930 128 K CB 0.098 32.433 32.500 -0.275 0.000 0.716 128 K HN 0.698 nan 8.250 nan 0.000 0.444 129 D N -1.556 118.632 120.400 -0.353 0.000 2.347 129 D HA -0.136 4.505 4.640 0.001 0.000 0.213 129 D C 1.125 177.296 176.300 -0.214 0.000 0.985 129 D CA 0.818 54.650 54.000 -0.279 0.000 0.879 129 D CB -0.245 40.352 40.800 -0.337 0.000 0.919 129 D HN 0.509 nan 8.370 nan 0.000 0.526 130 H N 0.001 118.867 119.070 -0.341 0.000 2.465 130 H HA 0.056 4.612 4.556 0.001 0.000 0.289 130 H C 2.249 177.351 175.328 -0.376 0.000 1.022 130 H CA 0.607 56.345 56.048 -0.517 0.000 1.340 130 H CB 0.455 29.893 29.762 -0.540 0.000 1.437 130 H HN 0.009 nan 8.280 nan 0.000 0.539 131 S N 0.630 116.234 115.700 -0.160 0.000 2.359 131 S HA -0.214 4.256 4.470 0.001 0.000 0.224 131 S C 1.893 176.460 174.600 -0.055 0.000 1.035 131 S CA 1.180 59.285 58.200 -0.159 0.000 1.018 131 S CB -0.435 62.633 63.200 -0.220 0.000 0.876 131 S HN 0.384 nan 8.310 nan 0.000 0.448 132 F N 1.917 121.777 119.950 -0.151 0.000 2.184 132 F HA -0.076 4.452 4.527 0.001 0.000 0.301 132 F C 1.510 177.262 175.800 -0.080 0.000 1.076 132 F CA 1.420 59.355 58.000 -0.109 0.000 1.295 132 F CB -0.223 38.705 39.000 -0.120 0.000 1.026 132 F HN 0.197 nan 8.300 nan 0.000 0.494 133 L N -0.594 120.530 121.223 -0.165 0.000 2.591 133 L HA 0.242 4.583 4.340 0.001 0.000 0.228 133 L C 1.688 178.545 176.870 -0.022 0.000 1.133 133 L CA 0.592 55.320 54.840 -0.187 0.000 0.880 133 L CB -0.778 41.187 42.059 -0.157 0.000 1.033 133 L HN 0.391 nan 8.230 nan 0.000 0.450 134 G N -0.527 108.263 108.800 -0.017 0.000 2.141 134 G HA2 -0.272 3.688 3.960 0.001 0.000 0.242 134 G HA3 -0.272 3.688 3.960 0.001 0.000 0.242 134 G C 0.064 175.051 174.900 0.145 0.000 0.982 134 G CA -0.553 44.568 45.100 0.035 0.000 0.662 134 G HN 0.087 nan 8.290 nan 0.000 0.527 135 F N 1.565 121.434 119.950 -0.136 0.000 2.518 135 F HA 0.400 4.928 4.527 0.001 0.000 0.359 135 F C 1.139 176.845 175.800 -0.157 0.000 1.118 135 F CA -1.183 56.733 58.000 -0.139 0.000 1.287 135 F CB 0.633 39.534 39.000 -0.166 0.000 1.132 135 F HN 0.174 nan 8.300 nan 0.000 0.587 136 E N 2.480 122.687 120.200 0.012 0.000 2.398 136 E HA -0.025 4.325 4.350 0.001 0.000 0.263 136 E C -0.805 175.825 176.600 0.051 0.000 1.046 136 E CA -0.431 55.992 56.400 0.039 0.000 0.908 136 E CB 0.549 30.281 29.700 0.053 0.000 0.963 136 E HN 0.472 nan 8.360 nan 0.000 0.431 137 W N 2.044 123.366 121.300 0.037 0.000 2.274 137 W HA -0.048 4.612 4.660 0.001 0.000 0.345 137 W C 0.303 176.849 176.519 0.045 0.000 1.265 137 W CA 0.193 57.555 57.345 0.029 0.000 1.293 137 W CB 0.215 29.687 29.460 0.020 0.000 1.175 137 W HN 0.339 nan 8.180 nan 0.000 0.577 138 Q N 2.565 122.550 119.800 0.308 0.000 2.333 138 Q HA 0.298 4.638 4.340 0.001 0.000 0.267 138 Q C -0.324 175.831 176.000 0.258 0.000 1.012 138 Q CA -1.307 54.636 55.803 0.233 0.000 0.824 138 Q CB 1.833 30.688 28.738 0.195 0.000 1.290 138 Q HN 0.076 nan 8.270 nan 0.000 0.449 139 K N 2.807 123.346 120.400 0.231 0.000 2.416 139 K HA 0.232 4.553 4.320 0.001 0.000 0.283 139 K C -0.444 176.361 176.600 0.341 0.000 1.037 139 K CA 0.208 56.648 56.287 0.255 0.000 0.995 139 K CB 0.401 33.016 32.500 0.192 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 0.415 0.000 2.725 140 R HA 0.211 4.551 4.340 0.001 0.000 0.277 140 R C -1.023 175.573 176.300 0.493 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 0.415 0.000 1.207 140 R HN 0.564 nan 8.270 nan 0.000 0.463 141 W N 3.171 124.610 121.300 0.232 0.000 2.332 141 W HA 0.352 5.012 4.660 0.001 0.000 0.306 141 W C -0.764 175.805 176.519 0.084 0.000 1.149 141 W CA -0.147 57.117 57.345 -0.135 0.000 1.271 141 W CB 0.688 29.958 29.460 -0.317 0.000 1.243 141 W HN 0.401 nan 8.180 nan 0.000 0.459 142 C N 5.448 124.471 119.300 -0.462 0.000 2.376 142 C HA 0.913 5.374 4.460 0.001 0.000 0.335 142 C C 0.287 174.756 174.990 -0.868 0.000 1.229 142 C CA -0.634 58.075 59.018 -0.515 0.000 1.867 142 C CB 0.236 27.716 27.740 -0.433 0.000 2.319 142 C HN 0.742 nan 8.230 nan 0.000 0.515 143 A N 2.437 124.785 122.820 -0.786 0.000 2.398 143 A HA 0.730 5.050 4.320 0.001 0.000 0.301 143 A C -1.290 176.035 177.584 -0.431 0.000 1.041 143 A CA -0.385 51.285 52.037 -0.613 0.000 0.711 143 A CB 0.915 19.527 19.000 -0.646 0.000 1.240 143 A HN 0.840 nan 8.150 nan 0.000 0.420 144 L N 2.583 123.667 121.223 -0.233 0.000 2.272 144 L HA 0.598 4.939 4.340 0.001 0.000 0.284 144 L C 0.089 176.952 176.870 -0.012 0.000 1.045 144 L CA 0.279 55.071 54.840 -0.081 0.000 0.842 144 L CB 1.040 43.139 42.059 0.065 0.000 1.224 144 L HN 0.545 nan 8.230 nan 0.000 0.430 145 S N 4.675 120.414 115.700 0.064 0.000 2.461 145 S HA 0.585 5.056 4.470 0.001 0.000 0.322 145 S C 0.355 175.037 174.600 0.136 0.000 1.063 145 S CA -0.374 57.882 58.200 0.094 0.000 1.120 145 S CB 0.052 63.301 63.200 0.083 0.000 0.968 145 S HN 0.770 nan 8.310 nan 0.000 0.467 146 K N 2.292 122.801 120.400 0.181 0.000 1.699 146 K HA -0.203 4.118 4.320 0.001 0.000 0.127 146 K C 0.562 177.208 176.600 0.077 0.000 1.157 146 K CA 1.969 58.331 56.287 0.124 0.000 0.341 146 K CB -1.570 30.952 32.500 0.037 0.000 0.645 146 K HN 0.533 nan 8.250 nan 0.000 0.848 147 T N 1.029 115.607 114.554 0.040 0.000 3.206 147 T HA 0.327 4.677 4.350 0.001 0.000 0.253 147 T C -0.704 173.973 174.700 -0.040 0.000 1.042 147 T CA -0.003 62.114 62.100 0.027 0.000 0.931 147 T CB 0.048 68.936 68.868 0.034 0.000 1.029 147 T HN 0.198 nan 8.240 nan 0.000 0.564 148 V N 1.573 121.446 119.914 -0.067 0.000 2.638 148 V HA 0.495 4.616 4.120 0.001 0.000 0.306 148 V C -0.974 174.943 176.094 -0.294 0.000 1.052 148 V CA -1.405 60.716 62.300 -0.298 0.000 0.885 148 V CB 2.000 33.517 31.823 -0.510 0.000 0.999 148 V HN 0.318 nan 8.190 nan 0.000 0.424 149 F N 5.189 124.683 119.950 -0.760 0.000 2.405 149 F HA 0.676 5.203 4.527 0.001 0.000 0.355 149 F C -0.775 174.568 175.800 -0.762 0.000 1.121 149 F CA -0.322 57.240 58.000 -0.729 0.000 1.112 149 F CB 0.557 38.846 39.000 -1.185 0.000 1.126 149 F HN 0.420 nan 8.300 nan 0.000 0.481 150 Y N 5.038 124.997 120.300 -0.569 0.000 2.509 150 Y HA 0.493 5.044 4.550 0.001 0.000 0.341 150 Y C -1.034 174.747 175.900 -0.198 0.000 1.038 150 Y CA -0.765 57.118 58.100 -0.361 0.000 1.089 150 Y CB 1.621 39.967 38.460 -0.191 0.000 1.241 150 Y HN 0.505 nan 8.280 nan 0.000 0.468 151 Y N -0.272 120.027 120.300 -0.001 0.000 2.457 151 Y HA 0.767 5.318 4.550 0.001 0.000 0.343 151 Y C -1.997 173.942 175.900 0.065 0.000 0.994 151 Y CA -2.095 56.074 58.100 0.115 0.000 1.031 151 Y CB 0.748 39.338 38.460 0.218 0.000 1.246 151 Y HN 0.446 nan 8.280 nan 0.000 0.449 152 Y N 0.534 121.043 120.300 0.349 0.000 2.576 152 Y HA 0.595 5.145 4.550 0.001 0.000 0.346 152 Y C 1.370 177.474 175.900 0.340 0.000 1.018 152 Y CA -0.805 57.478 58.100 0.306 0.000 1.050 152 Y CB 2.201 40.858 38.460 0.328 0.000 1.280 152 Y HN 0.869 nan 8.280 nan 0.000 0.474 153 G N 0.559 109.614 108.800 0.425 0.000 2.476 153 G HA2 -0.005 3.956 3.960 0.001 0.000 0.218 153 G HA3 -0.005 3.956 3.960 0.001 0.000 0.218 153 G C 0.294 175.419 174.900 0.374 0.000 1.164 153 G CA 1.413 46.719 45.100 0.343 0.000 0.768 153 G HN 0.666 nan 8.290 nan 0.000 0.560 154 S N -1.246 114.645 115.700 0.318 0.000 2.688 154 S HA 0.364 4.834 4.470 0.001 0.000 0.275 154 S C 0.170 174.702 174.600 -0.112 0.000 1.175 154 S CA 0.358 58.722 58.200 0.272 0.000 0.818 154 S CB 1.405 64.705 63.200 0.166 0.000 1.157 154 S HN 0.172 nan 8.310 nan 0.000 0.482 155 D N -0.059 119.997 120.400 -0.574 0.000 2.392 155 D HA 0.043 4.683 4.640 0.001 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 -1.376 0.000 0.917 155 D CB -0.069 39.626 40.800 -1.841 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 -0.404 0.000 2.374 156 K HA 0.147 4.467 4.320 0.001 0.000 0.202 156 K C -0.354 176.141 176.600 -0.174 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 -0.159 0.000 0.873 156 K HN 0.137 nan 8.250 nan 0.000 0.539 157 D N 0.803 121.120 120.400 -0.138 0.000 2.360 157 D HA 0.065 4.706 4.640 0.001 0.000 0.242 157 D C 0.986 177.298 176.300 0.021 0.000 1.184 157 D CA 0.142 54.156 54.000 0.022 0.000 0.930 157 D CB 0.864 41.789 40.800 0.209 0.000 1.161 157 D HN -0.320 nan 8.370 nan 0.000 0.447 158 K N -0.235 120.217 120.400 0.085 0.000 2.358 158 K HA 0.153 4.474 4.320 0.001 0.000 0.197 158 K C -0.076 176.620 176.600 0.159 0.000 1.025 158 K CA 0.052 56.385 56.287 0.076 0.000 1.104 158 K CB 0.268 32.796 32.500 0.046 0.000 0.855 158 K HN 0.409 nan 8.250 nan 0.000 0.531 159 Q N 0.616 120.563 119.800 0.245 0.000 2.426 159 Q HA 0.124 4.464 4.340 0.001 0.000 0.278 159 Q C -1.439 174.651 176.000 0.150 0.000 1.007 159 Q CA -0.787 55.138 55.803 0.204 0.000 0.850 159 Q CB 1.243 30.046 28.738 0.109 0.000 1.427 159 Q HN 0.065 nan 8.270 nan 0.000 0.391 160 Q N 2.590 122.288 119.800 -0.170 0.000 2.306 160 Q HA 0.231 4.572 4.340 0.001 0.000 0.241 160 Q C -0.385 175.436 176.000 -0.298 0.000 0.948 160 Q CA -0.378 55.021 55.803 -0.672 0.000 0.886 160 Q CB 1.160 29.405 28.738 -0.822 0.000 1.227 160 Q HN 0.662 nan 8.270 nan 0.000 0.457 161 K N 0.369 120.594 120.400 -0.292 0.000 2.366 161 K HA 0.171 4.491 4.320 0.001 0.000 0.198 161 K C 0.512 176.974 176.600 -0.230 0.000 1.044 161 K CA 0.995 57.220 56.287 -0.104 0.000 0.973 161 K CB 0.166 32.737 32.500 0.118 0.000 0.767 161 K HN 0.857 nan 8.250 nan 0.000 0.475 162 G N 1.371 109.787 108.800 -0.641 0.000 2.340 162 G HA2 0.264 4.224 3.960 0.001 0.000 0.298 162 G HA3 0.264 4.224 3.960 0.001 0.000 0.298 162 G C -1.772 172.466 174.900 -1.104 0.000 1.498 162 G CA -0.672 44.029 45.100 -0.664 0.000 0.847 162 G HN -0.017 nan 8.290 nan 0.000 0.594 163 E N -1.077 118.820 120.200 -0.504 0.000 2.437 163 E HA 0.790 5.141 4.350 0.001 0.000 0.280 163 E C -1.683 174.842 176.600 -0.125 0.000 1.044 163 E CA -1.123 54.959 56.400 -0.530 0.000 0.826 163 E CB 1.940 30.911 29.700 -1.216 0.000 1.358 163 E HN 1.482 nan 8.360 nan 0.000 0.459 164 F N -1.383 118.367 119.950 -0.333 0.000 2.650 164 F HA 0.814 5.341 4.527 0.001 0.000 0.310 164 F C -0.932 174.656 175.800 -0.354 0.000 1.112 164 F CA -1.096 56.763 58.000 -0.234 0.000 0.986 164 F CB 1.262 40.209 39.000 -0.088 0.000 1.285 164 F HN 0.600 nan 8.300 nan 0.000 0.440 165 A N 3.186 125.948 122.820 -0.098 0.000 2.409 165 A HA 0.504 4.825 4.320 0.001 0.000 0.267 165 A C 0.991 178.545 177.584 -0.049 0.000 1.127 165 A CA -0.262 51.733 52.037 -0.070 0.000 0.795 165 A CB -0.095 18.997 19.000 0.153 0.000 1.061 165 A HN 1.177 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 4.257 4.170 0.001 0.000 0.277 166 I C 0.396 176.641 176.117 0.213 0.000 1.268 166 I CA -0.097 61.115 61.300 -0.146 0.000 1.449 166 I CB -0.336 37.621 38.000 -0.072 0.000 1.083 166 I HN 0.509 nan 8.210 nan 0.000 0.464 167 D N 2.603 123.130 120.400 0.212 0.000 2.662 167 D HA 0.177 4.817 4.640 0.001 0.000 0.233 167 D C 1.425 177.917 176.300 0.321 0.000 1.129 167 D CA 2.084 56.220 54.000 0.228 0.000 0.851 167 D CB 0.295 41.202 40.800 0.178 0.000 1.152 167 D HN 0.620 nan 8.370 nan 0.000 0.507 168 G N 2.207 111.146 108.800 0.232 0.000 2.175 168 G HA2 -0.293 3.667 3.960 0.001 0.000 0.244 168 G HA3 -0.293 3.667 3.960 0.001 0.000 0.244 168 G C 0.042 175.019 174.900 0.128 0.000 0.982 168 G CA 0.186 45.379 45.100 0.153 0.000 0.641 168 G HN 0.486 nan 8.290 nan 0.000 0.527 169 Y N 0.776 121.127 120.300 0.084 0.000 2.326 169 Y HA 0.629 5.180 4.550 0.001 0.000 0.324 169 Y C 0.644 176.590 175.900 0.077 0.000 1.291 169 Y CA -0.625 57.526 58.100 0.086 0.000 1.348 169 Y CB 0.984 39.526 38.460 0.138 0.000 1.294 169 Y HN 0.147 nan 8.280 nan 0.000 0.525 170 D N -0.290 120.217 120.400 0.178 0.000 2.299 170 D HA 0.546 5.187 4.640 0.001 0.000 0.243 170 D C -1.604 174.810 176.300 0.190 0.000 0.982 170 D CA -0.403 53.687 54.000 0.150 0.000 0.924 170 D CB 1.953 42.802 40.800 0.082 0.000 1.238 170 D HN 0.316 nan 8.370 nan 0.000 0.484 171 V N 2.241 122.258 119.914 0.172 0.000 2.925 171 V HA 0.830 4.951 4.120 0.001 0.000 0.311 171 V C -1.600 174.594 176.094 0.167 0.000 1.104 171 V CA -0.508 61.913 62.300 0.203 0.000 0.954 171 V CB 1.706 33.655 31.823 0.209 0.000 1.022 171 V HN 0.830 nan 8.190 nan 0.000 0.427 172 R N 5.150 125.771 120.500 0.203 0.000 2.692 172 R HA 0.561 4.902 4.340 0.001 0.000 0.269 172 R C -1.368 175.063 176.300 0.219 0.000 1.030 172 R CA -1.036 55.164 56.100 0.168 0.000 0.882 172 R CB 1.291 31.666 30.300 0.126 0.000 1.250 172 R HN 0.528 nan 8.270 nan 0.000 0.465 173 M N 1.985 121.687 119.600 0.170 0.000 2.248 173 M HA 0.183 4.664 4.480 0.001 0.000 0.337 173 M C -0.299 176.100 176.300 0.165 0.000 1.121 173 M CA 0.361 55.774 55.300 0.189 0.000 1.155 173 M CB -0.049 32.627 32.600 0.128 0.000 1.514 173 M HN 0.714 nan 8.290 nan 0.000 0.452 174 N N 2.191 120.994 118.700 0.172 0.000 2.629 174 N HA 0.137 4.877 4.740 0.001 0.000 0.277 174 N C -0.322 175.261 175.510 0.122 0.000 1.188 174 N CA -0.325 52.802 53.050 0.130 0.000 0.835 174 N CB 0.454 39.015 38.487 0.124 0.000 1.420 174 N HN 0.542 nan 8.380 nan 0.000 0.542 175 N N 0.745 119.503 118.700 0.097 0.000 2.515 175 N HA -0.081 4.659 4.740 0.001 0.000 0.185 175 N C 0.918 176.475 175.510 0.080 0.000 1.109 175 N CA 0.853 53.954 53.050 0.085 0.000 0.903 175 N CB -0.147 38.381 38.487 0.069 0.000 0.969 175 N HN 0.474 nan 8.380 nan 0.000 0.450 176 T N -2.205 112.396 114.554 0.079 0.000 3.324 176 T HA 0.229 4.580 4.350 0.001 0.000 0.250 176 T C 0.868 175.624 174.700 0.092 0.000 1.059 176 T CA -0.220 61.924 62.100 0.074 0.000 0.951 176 T CB -0.649 68.254 68.868 0.058 0.000 1.030 176 T HN 0.214 nan 8.240 nan 0.000 0.576 177 L N -0.804 120.496 121.223 0.129 0.000 2.640 177 L HA 0.491 4.831 4.340 0.001 0.000 0.230 177 L C 1.078 178.091 176.870 0.238 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 0.248 0.000 1.146 177 L HN 0.102 nan 8.230 nan 0.000 0.484 178 R N -0.886 119.722 120.500 0.179 0.000 2.698 178 R HA 0.292 4.632 4.340 0.001 0.000 0.275 178 R C -0.053 176.309 176.300 0.103 0.000 1.001 178 R CA -0.641 55.564 56.100 0.175 0.000 0.896 178 R CB 1.994 32.370 30.300 0.127 0.000 1.218 178 R HN -0.299 nan 8.270 nan 0.000 0.462 179 K N 0.306 120.762 120.400 0.092 0.000 2.323 179 K HA 0.022 4.342 4.320 0.001 0.000 0.197 179 K C 0.122 176.750 176.600 0.046 0.000 1.043 179 K CA 0.658 56.982 56.287 0.062 0.000 0.997 179 K CB -0.097 32.437 32.500 0.056 0.000 0.807 179 K HN 0.582 nan 8.250 nan 0.000 0.497 180 D N -1.629 118.796 120.400 0.041 0.000 2.376 180 D HA 0.063 4.704 4.640 0.001 0.000 0.268 180 D C 1.358 177.667 176.300 0.014 0.000 1.252 180 D CA -0.126 53.887 54.000 0.023 0.000 1.041 180 D CB -0.298 40.512 40.800 0.016 0.000 1.109 180 D HN -0.039 nan 8.370 nan 0.000 0.552 181 G N -1.716 107.088 108.800 0.006 0.000 2.744 181 G HA2 -0.167 3.794 3.960 0.001 0.000 0.211 181 G HA3 -0.167 3.794 3.960 0.001 0.000 0.211 181 G C 1.094 175.993 174.900 -0.002 0.000 1.143 181 G CA 0.062 45.165 45.100 0.005 0.000 0.788 181 G HN 0.421 nan 8.290 nan 0.000 0.534 182 K N 0.963 121.352 120.400 -0.019 0.000 2.437 182 K HA 0.141 4.462 4.320 0.001 0.000 0.198 182 K C 2.261 178.841 176.600 -0.034 0.000 1.024 182 K CA 0.010 56.275 56.287 -0.038 0.000 1.148 182 K CB 0.056 32.504 32.500 -0.086 0.000 0.860 182 K HN 0.341 nan 8.250 nan 0.000 0.515 183 K N -0.581 119.817 120.400 -0.002 0.000 2.288 183 K HA -0.115 4.205 4.320 0.001 0.000 0.201 183 K C 0.144 176.770 176.600 0.042 0.000 1.048 183 K CA 1.570 57.869 56.287 0.021 0.000 0.956 183 K CB 0.138 32.662 32.500 0.040 0.000 0.746 183 K HN 0.011 nan 8.250 nan 0.000 0.461 184 D N 0.867 121.290 120.400 0.040 0.000 2.350 184 D HA -0.056 4.584 4.640 0.001 0.000 0.216 184 D C 0.620 176.965 176.300 0.075 0.000 0.968 184 D CA 0.704 54.738 54.000 0.055 0.000 0.894 184 D CB -0.028 40.797 40.800 0.043 0.000 0.909 184 D HN 0.282 nan 8.370 nan 0.000 0.520 185 C N 0.636 119.975 119.300 0.064 0.000 2.480 185 C HA 0.297 4.758 4.460 0.001 0.000 0.317 185 C C 0.386 175.464 174.990 0.146 0.000 1.300 185 C CA -0.832 58.243 59.018 0.094 0.000 1.706 185 C CB -1.540 26.221 27.740 0.036 0.000 1.840 185 C HN 0.308 nan 8.230 nan 0.000 0.596 186 C N 1.503 120.904 119.300 0.169 0.000 2.507 186 C HA 0.871 5.332 4.460 0.001 0.000 0.319 186 C C -0.386 174.808 174.990 0.340 0.000 1.208 186 C CA -0.571 58.562 59.018 0.192 0.000 1.619 186 C CB 0.321 28.134 27.740 0.123 0.000 2.230 186 C HN 0.611 nan 8.230 nan 0.000 0.492 187 F N 0.502 120.557 119.950 0.174 0.000 2.645 187 F HA 0.814 5.342 4.527 0.001 0.000 0.310 187 F C -0.880 175.080 175.800 0.266 0.000 1.102 187 F CA -1.068 57.038 58.000 0.178 0.000 0.952 187 F CB 1.067 40.152 39.000 0.141 0.000 1.326 187 F HN 0.655 nan 8.300 nan 0.000 0.456 188 E N 1.698 122.106 120.200 0.346 0.000 2.317 188 E HA 0.714 5.065 4.350 0.001 0.000 0.270 188 E C -1.705 175.087 176.600 0.321 0.000 0.885 188 E CA -1.007 55.537 56.400 0.239 0.000 0.760 188 E CB 3.144 32.908 29.700 0.107 0.000 1.227 188 E HN 0.719 nan 8.360 nan 0.000 0.434 189 I N 2.060 122.809 120.570 0.298 0.000 2.405 189 I HA 0.217 4.387 4.170 0.001 0.000 0.280 189 I C -0.795 175.473 176.117 0.251 0.000 1.027 189 I CA -0.922 60.568 61.300 0.316 0.000 1.161 189 I CB 1.199 39.400 38.000 0.335 0.000 1.300 189 I HN 0.616 nan 8.210 nan 0.000 0.463 190 C N 6.406 125.818 119.300 0.187 0.000 2.416 190 C HA 0.517 4.977 4.460 0.001 0.000 0.355 190 C C 1.371 176.263 174.990 -0.164 0.000 1.211 190 C CA -0.824 58.211 59.018 0.028 0.000 1.699 190 C CB -1.078 26.662 27.740 0.000 0.000 2.310 190 C HN 0.799 nan 8.230 nan 0.000 0.539 191 A N 6.895 129.452 122.820 -0.438 0.000 2.547 191 A HA 0.287 4.607 4.320 0.001 0.000 0.233 191 A C -0.340 176.919 177.584 -0.542 0.000 1.067 191 A CA -0.348 51.093 52.037 -0.993 0.000 0.763 191 A CB -0.012 18.654 19.000 -0.556 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 0.607 177.808 177.300 -0.165 0.000 1.157 192 P CA 1.307 64.269 63.100 -0.230 0.000 0.859 192 P CB -0.369 31.238 31.700 -0.155 0.000 0.786 193 D N 0.908 121.215 120.400 -0.156 0.000 2.430 193 D HA -0.162 4.478 4.640 0.001 0.000 0.260 193 D C 0.135 176.347 176.300 -0.148 0.000 1.244 193 D CA 0.396 54.322 54.000 -0.123 0.000 0.986 193 D CB -0.693 40.055 40.800 -0.087 0.000 0.925 193 D HN 0.016 nan 8.370 nan 0.000 0.506 194 K N 0.406 120.706 120.400 -0.166 0.000 3.264 194 K HA -0.204 4.117 4.320 0.001 0.000 0.267 194 K C -0.236 176.229 176.600 -0.224 0.000 0.886 194 K CA 0.435 56.614 56.287 -0.180 0.000 0.665 194 K CB -0.847 31.564 32.500 -0.147 0.000 1.447 194 K HN 0.440 nan 8.250 nan 0.000 0.464 195 R N 0.664 121.006 120.500 -0.264 0.000 2.294 195 R HA 0.454 4.794 4.340 0.001 0.000 0.319 195 R C 0.092 176.141 176.300 -0.417 0.000 0.984 195 R CA -0.609 55.281 56.100 -0.351 0.000 0.861 195 R CB 0.689 30.790 30.300 -0.332 0.000 1.104 195 R HN 0.160 nan 8.270 nan 0.000 0.451 196 I N 4.444 124.714 120.570 -0.499 0.000 2.466 196 I HA 0.283 4.454 4.170 0.001 0.000 0.289 196 I C -0.991 174.784 176.117 -0.570 0.000 1.026 196 I CA -0.905 60.157 61.300 -0.397 0.000 1.078 196 I CB 1.706 39.555 38.000 -0.251 0.000 1.249 196 I HN 0.437 nan 8.210 nan 0.000 0.429 197 Y N 4.608 124.707 120.300 -0.334 0.000 2.328 197 Y HA 0.415 4.965 4.550 0.001 0.000 0.337 197 Y C -0.036 175.550 175.900 -0.523 0.000 1.008 197 Y CA -0.546 57.251 58.100 -0.505 0.000 1.129 197 Y CB 1.335 39.474 38.460 -0.535 0.000 1.185 197 Y HN 0.427 nan 8.280 nan 0.000 0.476 198 Q N 3.795 123.285 119.800 -0.516 0.000 2.293 198 Q HA 0.543 4.884 4.340 0.001 0.000 0.261 198 Q C -1.513 174.201 176.000 -0.476 0.000 0.960 198 Q CA -0.657 54.934 55.803 -0.353 0.000 0.882 198 Q CB 1.769 30.377 28.738 -0.217 0.000 1.275 198 Q HN 0.524 nan 8.270 nan 0.000 0.445 199 F N 0.015 119.868 119.950 -0.160 0.000 2.522 199 F HA 0.491 5.019 4.527 0.001 0.000 0.324 199 F C 0.205 175.846 175.800 -0.264 0.000 1.077 199 F CA -0.889 56.974 58.000 -0.228 0.000 0.944 199 F CB 2.054 40.517 39.000 -0.895 0.000 1.175 199 F HN 0.234 nan 8.300 nan 0.000 0.468 200 T N 1.769 116.216 114.554 -0.179 0.000 2.779 200 T HA 0.736 5.087 4.350 0.001 0.000 0.280 200 T C -0.139 174.533 174.700 -0.046 0.000 0.987 200 T CA -0.621 61.322 62.100 -0.261 0.000 0.966 200 T CB 1.458 69.925 68.868 -0.668 0.000 0.933 200 T HN 0.764 nan 8.240 nan 0.000 0.442 201 A N 1.900 124.767 122.820 0.078 0.000 2.247 201 A HA 0.855 5.175 4.320 0.001 0.000 0.313 201 A C 1.392 179.043 177.584 0.112 0.000 1.109 201 A CA -0.350 51.792 52.037 0.175 0.000 0.890 201 A CB 0.219 19.418 19.000 0.332 0.000 1.239 201 A HN 0.931 nan 8.150 nan 0.000 0.506 202 A N -0.597 122.309 122.820 0.143 0.000 2.218 202 A HA 0.472 4.793 4.320 0.001 0.000 0.209 202 A C 0.917 178.548 177.584 0.078 0.000 1.168 202 A CA 1.241 53.337 52.037 0.099 0.000 0.804 202 A CB -0.623 18.454 19.000 0.129 0.000 0.834 202 A HN 2.014 nan 8.150 nan 0.000 0.482 203 S N -3.348 112.408 115.700 0.092 0.000 2.587 203 S HA 0.482 4.952 4.470 0.001 0.000 0.269 203 S C -2.940 171.709 174.600 0.081 0.000 1.154 203 S CA -0.689 57.553 58.200 0.070 0.000 0.824 203 S CB 0.925 64.162 63.200 0.063 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 1.121 178.461 177.300 0.066 0.000 1.145 204 P CA 1.103 64.244 63.100 0.068 0.000 0.795 204 P CB 0.120 31.849 31.700 0.049 0.000 0.775 205 K N 0.084 120.518 120.400 0.057 0.000 2.137 205 K HA -0.084 4.236 4.320 0.001 0.000 0.202 205 K C 1.763 178.394 176.600 0.052 0.000 1.052 205 K CA 1.271 57.581 56.287 0.039 0.000 0.961 205 K CB -1.141 31.374 32.500 0.025 0.000 0.741 205 K HN -0.124 nan 8.250 nan 0.000 0.452 206 D N -0.012 120.443 120.400 0.092 0.000 2.123 206 D HA -0.110 4.530 4.640 0.001 0.000 0.196 206 D C 1.531 177.973 176.300 0.237 0.000 0.992 206 D CA 1.601 55.694 54.000 0.155 0.000 0.833 206 D CB -0.081 40.831 40.800 0.188 0.000 0.954 206 D HN 0.247 nan 8.370 nan 0.000 0.455 207 A N 0.461 123.402 122.820 0.201 0.000 1.855 207 A HA -0.148 4.172 4.320 0.001 0.000 0.215 207 A C 2.103 179.676 177.584 -0.020 0.000 1.191 207 A CA 1.605 53.743 52.037 0.168 0.000 0.613 207 A CB -0.695 18.453 19.000 0.248 0.000 0.829 207 A HN 0.338 nan 8.150 nan 0.000 0.442 208 E N -0.108 120.100 120.200 0.013 0.000 2.130 208 E HA -0.243 4.107 4.350 0.001 0.000 0.196 208 E C 1.951 178.518 176.600 -0.056 0.000 0.998 208 E CA 1.466 57.851 56.400 -0.024 0.000 0.806 208 E CB -0.219 29.481 29.700 0.001 0.000 0.738 208 E HN 0.745 nan 8.360 nan 0.000 0.459 209 E N 0.030 120.200 120.200 -0.050 0.000 2.047 209 E HA -0.167 4.183 4.350 0.001 0.000 0.191 209 E C 1.772 178.286 176.600 -0.144 0.000 0.987 209 E CA 0.889 57.223 56.400 -0.109 0.000 0.799 209 E CB -0.140 29.474 29.700 -0.143 0.000 0.752 209 E HN 0.341 nan 8.360 nan 0.000 0.449 210 W N 0.323 121.470 121.300 -0.255 0.000 2.335 210 W HA -0.228 4.432 4.660 0.001 0.000 0.311 210 W C 2.274 178.543 176.519 -0.416 0.000 1.213 210 W CA 0.649 57.777 57.345 -0.361 0.000 1.274 210 W CB -0.360 28.795 29.460 -0.509 0.000 1.148 210 W HN -0.057 nan 8.180 nan 0.000 0.498 211 V N -0.095 119.659 119.914 -0.266 0.000 2.358 211 V HA -0.292 3.829 4.120 0.001 0.000 0.246 211 V C 2.345 178.420 176.094 -0.032 0.000 1.047 211 V CA 1.575 63.763 62.300 -0.186 0.000 1.035 211 V CB -0.818 30.907 31.823 -0.162 0.000 0.658 211 V HN 0.132 nan 8.190 nan 0.000 0.452 212 Q N -0.194 119.589 119.800 -0.028 0.000 2.050 212 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 212 Q C 2.210 178.248 176.000 0.063 0.000 0.980 212 Q CA 2.093 57.905 55.803 0.014 0.000 0.840 212 Q CB -0.584 28.143 28.738 -0.018 0.000 0.898 212 Q HN 0.699 nan 8.270 nan 0.000 0.424 213 Q N 0.440 120.246 119.800 0.011 0.000 2.050 213 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 213 Q C 2.057 178.159 176.000 0.170 0.000 0.980 213 Q CA 1.270 57.092 55.803 0.031 0.000 0.840 213 Q CB -0.301 28.378 28.738 -0.099 0.000 0.898 213 Q HN 0.381 nan 8.270 nan 0.000 0.424 214 L N -0.157 121.162 121.223 0.160 0.000 2.093 214 L HA -0.117 4.224 4.340 0.001 0.000 0.208 214 L C 2.427 179.407 176.870 0.183 0.000 1.085 214 L CA 1.188 56.148 54.840 0.199 0.000 0.755 214 L CB -0.273 41.907 42.059 0.202 0.000 0.904 214 L HN 0.194 nan 8.230 nan 0.000 0.435 215 K N -0.642 119.853 120.400 0.158 0.000 2.103 215 K HA -0.179 4.141 4.320 0.001 0.000 0.204 215 K C 2.047 178.739 176.600 0.153 0.000 1.052 215 K CA 1.225 57.594 56.287 0.137 0.000 0.945 215 K CB -0.120 32.447 32.500 0.111 0.000 0.722 215 K HN 0.089 nan 8.250 nan 0.000 0.443 216 F N 1.977 121.957 119.950 0.050 0.000 2.069 216 F HA -0.274 4.254 4.527 0.001 0.000 0.298 216 F C 1.810 177.660 175.800 0.084 0.000 1.113 216 F CA 1.389 59.419 58.000 0.051 0.000 1.214 216 F CB -0.117 38.903 39.000 0.033 0.000 0.978 216 F HN -0.110 nan 8.300 nan 0.000 0.474 217 I N 0.646 121.338 120.570 0.203 0.000 2.264 217 I HA -0.275 3.896 4.170 0.001 0.000 0.248 217 I C 2.407 178.538 176.117 0.023 0.000 1.111 217 I CA 1.383 62.756 61.300 0.121 0.000 1.382 217 I CB -1.532 36.617 38.000 0.248 0.000 1.060 217 I HN 0.302 nan 8.210 nan 0.000 0.418 218 L N 0.078 121.334 121.223 0.055 0.000 2.395 218 L HA -0.136 4.205 4.340 0.001 0.000 0.218 218 L C 2.072 178.947 176.870 0.009 0.000 1.130 218 L CA 0.840 55.716 54.840 0.061 0.000 0.826 218 L CB -0.199 41.921 42.059 0.102 0.000 0.941 218 L HN 0.464 nan 8.230 nan 0.000 0.451 219 Q N -3.035 116.732 119.800 -0.056 0.000 2.081 219 Q HA 0.093 4.433 4.340 0.001 0.000 0.220 219 Q C -0.528 175.383 176.000 -0.149 0.000 0.775 219 Q CA -0.145 55.618 55.803 -0.067 0.000 0.983 219 Q CB 0.510 29.235 28.738 -0.022 0.000 1.188 219 Q HN 0.166 nan 8.270 nan 0.000 0.458 220 D N 1.482 121.694 120.400 -0.314 0.000 3.058 220 D HA 0.335 4.976 4.640 0.001 0.000 0.272 220 D C 0.260 176.378 176.300 -0.304 0.000 1.350 220 D CA -0.060 53.716 54.000 -0.374 0.000 0.863 220 D CB 0.646 41.049 40.800 -0.662 0.000 1.064 220 D HN 0.227 nan 8.370 nan 0.000 0.488 221 L N -0.574 120.559 121.223 -0.150 0.000 3.521 221 L HA 0.249 4.590 4.340 0.001 0.000 0.323 221 L C 1.145 178.002 176.870 -0.022 0.000 1.268 221 L CA -0.409 54.399 54.840 -0.054 0.000 1.064 221 L CB 0.522 42.576 42.059 -0.009 0.000 1.455 221 L HN 0.165 nan 8.230 nan 0.000 0.622 222 G N 0.000 108.779 108.800 -0.035 0.000 5.446 222 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 222 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 222 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925