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 3f72_1_F DATA FIRST_RESID 10 DATA SEQUENCE FGYDEEKVNR IQGDLQTVDI SGVSQILKAI ADENRAKITY ALCQDEELCV DATA SEQUENCE CDIANILGVT IANASHHLRT LYKQGVVNFR KXXXXXXYSL GGEAIRQIMM DATA SEQUENCE IALAHKKE 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.824 175.800 0.039 0.000 0.967 10 F CA 0.000 58.012 58.000 0.021 0.000 1.383 10 F CB 0.000 39.008 39.000 0.014 0.000 1.145 11 G N -0.408 108.638 108.800 0.411 0.000 3.271 11 G HA2 0.468 4.428 3.960 -0.000 0.000 0.174 11 G HA3 0.468 4.428 3.960 -0.000 0.000 0.174 11 G C -2.028 173.031 174.900 0.265 0.000 1.385 11 G CA -0.362 44.909 45.100 0.286 0.000 0.979 11 G HN 0.257 nan 8.290 nan 0.000 0.610 12 Y N 0.379 120.734 120.300 0.091 0.000 2.331 12 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 12 Y C -0.714 175.213 175.900 0.044 0.000 1.020 12 Y CA -0.670 57.460 58.100 0.050 0.000 1.136 12 Y CB 1.456 39.936 38.460 0.033 0.000 1.157 12 Y HN 0.561 nan 8.280 nan 0.000 0.444 13 D N 3.679 123.733 120.400 -0.577 0.000 2.697 13 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 13 D C 0.830 177.070 176.300 -0.099 0.000 1.167 13 D CA 1.123 54.897 54.000 -0.376 0.000 0.656 13 D CB -0.088 40.486 40.800 -0.376 0.000 1.025 13 D HN 0.706 nan 8.370 nan 0.000 0.419 14 E N -0.044 120.138 120.200 -0.030 0.000 2.268 14 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 14 E C 1.863 178.487 176.600 0.039 0.000 0.995 14 E CA 0.565 56.999 56.400 0.057 0.000 0.836 14 E CB 0.150 29.947 29.700 0.161 0.000 0.763 14 E HN 0.658 nan 8.360 nan 0.000 0.491 15 E N 1.940 122.147 120.200 0.012 0.000 2.007 15 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 15 E C 1.854 178.455 176.600 0.002 0.000 0.999 15 E CA 1.223 57.627 56.400 0.006 0.000 0.811 15 E CB -0.047 29.647 29.700 -0.010 0.000 0.762 15 E HN 0.061 nan 8.360 nan 0.000 0.450 16 K N 0.021 120.415 120.400 -0.010 0.000 2.020 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 16 K C 2.309 178.916 176.600 0.012 0.000 1.050 16 K CA 1.730 58.015 56.287 -0.003 0.000 0.929 16 K CB -0.210 32.284 32.500 -0.009 0.000 0.714 16 K HN 0.015 nan 8.250 nan 0.000 0.443 17 V N 1.824 121.750 119.914 0.021 0.000 2.261 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 17 V C 1.866 177.977 176.094 0.028 0.000 1.047 17 V CA 1.829 64.151 62.300 0.036 0.000 1.015 17 V CB -0.473 31.386 31.823 0.061 0.000 0.642 17 V HN 0.398 nan 8.190 nan 0.000 0.446 18 N N -0.110 118.606 118.700 0.026 0.000 2.244 18 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 18 N C 1.954 177.472 175.510 0.014 0.000 1.016 18 N CA 1.309 54.371 53.050 0.019 0.000 0.866 18 N CB -0.384 38.114 38.487 0.020 0.000 0.980 18 N HN 0.502 nan 8.380 nan 0.000 0.430 19 R N 1.309 121.817 120.500 0.013 0.000 2.080 19 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 19 R C 2.105 178.410 176.300 0.008 0.000 1.137 19 R CA 1.294 57.399 56.100 0.009 0.000 0.943 19 R CB -0.354 29.950 30.300 0.006 0.000 0.846 19 R HN 0.106 nan 8.270 nan 0.000 0.431 20 I N 0.837 121.414 120.570 0.011 0.000 2.361 20 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 20 I C 2.524 178.647 176.117 0.010 0.000 1.133 20 I CA 1.246 62.552 61.300 0.010 0.000 1.413 20 I CB -0.289 37.719 38.000 0.013 0.000 1.073 20 I HN 0.368 nan 8.210 nan 0.000 0.424 21 Q N 0.625 120.433 119.800 0.012 0.000 2.084 21 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 21 Q C 2.436 178.440 176.000 0.006 0.000 0.978 21 Q CA 1.653 57.462 55.803 0.010 0.000 0.844 21 Q CB -0.426 28.319 28.738 0.013 0.000 0.898 21 Q HN 0.653 nan 8.270 nan 0.000 0.426 22 G N 1.277 110.080 108.800 0.006 0.000 2.459 22 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 22 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 22 G C 0.884 175.785 174.900 0.002 0.000 1.183 22 G CA 1.166 46.268 45.100 0.003 0.000 0.776 22 G HN 0.262 nan 8.290 nan 0.000 0.552 23 D N 0.627 121.028 120.400 0.003 0.000 2.154 23 D HA -0.147 4.493 4.640 -0.000 0.000 0.190 23 D C 2.470 178.771 176.300 0.000 0.000 1.003 23 D CA 0.887 54.888 54.000 0.001 0.000 0.849 23 D CB -0.455 40.346 40.800 0.002 0.000 0.942 23 D HN 0.304 nan 8.370 nan 0.000 0.446 24 L N 0.379 121.603 121.223 0.002 0.000 2.291 24 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 24 L C 2.408 179.278 176.870 -0.000 0.000 1.120 24 L CA 0.595 55.435 54.840 0.001 0.000 0.799 24 L CB -0.188 41.872 42.059 0.002 0.000 0.925 24 L HN 0.020 nan 8.230 nan 0.000 0.446 25 Q N -0.789 119.011 119.800 0.000 0.000 2.364 25 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 25 Q C 1.903 177.902 176.000 -0.002 0.000 0.970 25 Q CA 1.739 57.541 55.803 -0.001 0.000 0.888 25 Q CB -0.102 28.636 28.738 -0.000 0.000 0.951 25 Q HN 0.575 nan 8.270 nan 0.000 0.469 26 T N -3.314 111.238 114.554 -0.002 0.000 3.129 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 26 T C 0.400 175.098 174.700 -0.004 0.000 1.117 26 T CA -0.236 61.862 62.100 -0.003 0.000 1.034 26 T CB 0.419 69.285 68.868 -0.003 0.000 0.968 26 T HN -0.059 nan 8.240 nan 0.000 0.526 27 V N 1.026 120.937 119.914 -0.004 0.000 2.962 27 V HA 0.536 4.656 4.120 -0.000 0.000 0.313 27 V C -1.685 174.406 176.094 -0.006 0.000 1.099 27 V CA -1.051 61.246 62.300 -0.006 0.000 0.971 27 V CB 2.350 34.169 31.823 -0.006 0.000 1.028 27 V HN 0.362 nan 8.190 nan 0.000 0.430 28 D N 3.484 123.880 120.400 -0.007 0.000 2.467 28 D HA 0.298 4.938 4.640 -0.000 0.000 0.220 28 D C 0.468 176.763 176.300 -0.008 0.000 1.103 28 D CA -0.068 53.928 54.000 -0.008 0.000 0.886 28 D CB 1.105 41.900 40.800 -0.009 0.000 1.025 28 D HN 0.374 nan 8.370 nan 0.000 0.514 29 I N 2.294 122.860 120.570 -0.007 0.000 2.716 29 I HA -0.073 4.097 4.170 -0.000 0.000 0.259 29 I C 2.116 178.229 176.117 -0.008 0.000 1.172 29 I CA 0.531 61.826 61.300 -0.008 0.000 1.478 29 I CB 0.030 38.027 38.000 -0.006 0.000 1.104 29 I HN 0.431 nan 8.210 nan 0.000 0.439 30 S N 0.286 115.982 115.700 -0.007 0.000 2.370 30 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 30 S C 2.290 176.884 174.600 -0.009 0.000 1.033 30 S CA 1.692 59.888 58.200 -0.007 0.000 1.011 30 S CB -0.870 62.326 63.200 -0.006 0.000 0.852 30 S HN 0.563 nan 8.310 nan 0.000 0.457 31 G N 0.861 109.654 108.800 -0.011 0.000 2.442 31 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 31 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 31 G C 1.479 176.370 174.900 -0.015 0.000 1.141 31 G CA 1.174 46.266 45.100 -0.014 0.000 0.763 31 G HN 0.485 nan 8.290 nan 0.000 0.554 32 V N 1.209 121.115 119.914 -0.014 0.000 2.233 32 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 32 V C 3.100 179.186 176.094 -0.013 0.000 1.050 32 V CA 2.356 64.647 62.300 -0.015 0.000 1.010 32 V CB -0.949 30.865 31.823 -0.015 0.000 0.637 32 V HN 0.389 nan 8.190 nan 0.000 0.444 33 S N -0.575 115.119 115.700 -0.010 0.000 2.380 33 S HA -0.367 4.103 4.470 -0.000 0.000 0.229 33 S C 2.018 176.613 174.600 -0.007 0.000 1.043 33 S CA 2.311 60.507 58.200 -0.008 0.000 1.038 33 S CB -0.413 62.784 63.200 -0.005 0.000 0.872 33 S HN 0.766 nan 8.310 nan 0.000 0.456 34 Q N 0.449 120.243 119.800 -0.009 0.000 2.096 34 Q HA -0.006 4.333 4.340 -0.000 0.000 0.197 34 Q C 2.222 178.215 176.000 -0.011 0.000 0.964 34 Q CA 1.079 56.877 55.803 -0.008 0.000 0.838 34 Q CB -0.258 28.474 28.738 -0.011 0.000 0.906 34 Q HN 0.576 nan 8.270 nan 0.000 0.444 35 I N 0.521 121.082 120.570 -0.015 0.000 2.163 35 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 35 I C 1.942 178.052 176.117 -0.013 0.000 1.085 35 I CA 1.273 62.562 61.300 -0.017 0.000 1.347 35 I CB 0.006 37.993 38.000 -0.021 0.000 1.044 35 I HN 0.296 nan 8.210 nan 0.000 0.408 36 L N 0.046 121.262 121.223 -0.012 0.000 2.156 36 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 36 L C 2.506 179.373 176.870 -0.005 0.000 1.095 36 L CA 0.948 55.782 54.840 -0.011 0.000 0.770 36 L CB -0.671 41.380 42.059 -0.014 0.000 0.914 36 L HN 0.181 nan 8.230 nan 0.000 0.439 37 K N 0.883 121.282 120.400 -0.002 0.000 2.063 37 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 37 K C 2.124 178.730 176.600 0.010 0.000 1.048 37 K CA 1.487 57.776 56.287 0.005 0.000 0.928 37 K CB -0.326 32.177 32.500 0.005 0.000 0.713 37 K HN 0.230 nan 8.250 nan 0.000 0.442 38 A N 1.077 123.900 122.820 0.006 0.000 1.940 38 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 38 A C 2.071 179.660 177.584 0.010 0.000 1.176 38 A CA 1.908 53.951 52.037 0.010 0.000 0.631 38 A CB -0.893 18.107 19.000 -0.001 0.000 0.814 38 A HN 0.484 nan 8.150 nan 0.000 0.446 39 I N -2.902 117.669 120.570 0.002 0.000 2.716 39 I HA 0.073 4.243 4.170 -0.000 0.000 0.259 39 I C 2.453 178.571 176.117 0.001 0.000 1.172 39 I CA 1.021 62.321 61.300 -0.001 0.000 1.478 39 I CB -0.831 37.166 38.000 -0.005 0.000 1.104 39 I HN 0.186 nan 8.210 nan 0.000 0.439 40 A N 1.291 124.114 122.820 0.004 0.000 1.972 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 40 A C 1.309 178.898 177.584 0.008 0.000 1.169 40 A CA 1.044 53.085 52.037 0.005 0.000 0.635 40 A CB -0.783 18.221 19.000 0.007 0.000 0.810 40 A HN 0.611 nan 8.150 nan 0.000 0.446 41 D N -0.148 120.259 120.400 0.012 0.000 2.531 41 D HA -0.069 4.571 4.640 -0.000 0.000 0.239 41 D C 0.999 177.290 176.300 -0.016 0.000 1.144 41 D CA 0.496 54.502 54.000 0.011 0.000 0.869 41 D CB 0.657 41.477 40.800 0.034 0.000 1.160 41 D HN 0.410 nan 8.370 nan 0.000 0.484 42 E N 3.682 123.874 120.200 -0.014 0.000 2.108 42 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 42 E C 1.301 177.863 176.600 -0.064 0.000 1.022 42 E CA 2.261 58.646 56.400 -0.024 0.000 0.823 42 E CB 0.039 29.732 29.700 -0.012 0.000 0.744 42 E HN 0.619 nan 8.360 nan 0.000 0.456 43 N N -1.119 117.497 118.700 -0.141 0.000 2.333 43 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 43 N C 1.648 176.996 175.510 -0.269 0.000 1.018 43 N CA 0.582 53.481 53.050 -0.252 0.000 0.882 43 N CB 0.097 38.303 38.487 -0.469 0.000 0.984 43 N HN 0.031 nan 8.380 nan 0.000 0.434 44 R N 0.423 120.777 120.500 -0.243 0.000 2.115 44 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 44 R C 2.087 178.354 176.300 -0.055 0.000 1.111 44 R CA 0.973 56.999 56.100 -0.124 0.000 0.976 44 R CB -0.161 30.112 30.300 -0.044 0.000 0.870 44 R HN 0.190 nan 8.270 nan 0.000 0.445 45 A N 1.827 124.625 122.820 -0.037 0.000 1.877 45 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 45 A C 1.868 179.476 177.584 0.039 0.000 1.186 45 A CA 1.302 53.343 52.037 0.007 0.000 0.620 45 A CB -0.233 18.775 19.000 0.013 0.000 0.822 45 A HN 0.136 nan 8.150 nan 0.000 0.443 46 K N -0.545 119.856 120.400 0.003 0.000 2.001 46 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 46 K C 1.896 178.489 176.600 -0.013 0.000 1.050 46 K CA 1.727 58.012 56.287 -0.003 0.000 0.934 46 K CB -0.643 31.824 32.500 -0.055 0.000 0.718 46 K HN 0.486 nan 8.250 nan 0.000 0.443 47 I N 1.424 121.960 120.570 -0.056 0.000 2.113 47 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 47 I C 2.468 178.585 176.117 -0.001 0.000 1.064 47 I CA 1.738 63.008 61.300 -0.051 0.000 1.320 47 I CB -0.598 37.352 38.000 -0.084 0.000 1.028 47 I HN 0.240 nan 8.210 nan 0.000 0.406 48 T N -0.386 114.178 114.554 0.018 0.000 2.643 48 T HA -0.259 4.091 4.350 -0.000 0.000 0.264 48 T C 1.823 176.597 174.700 0.124 0.000 1.045 48 T CA 1.660 63.789 62.100 0.049 0.000 1.155 48 T CB -0.615 68.272 68.868 0.032 0.000 0.863 48 T HN 0.254 nan 8.240 nan 0.000 0.420 49 Y N 2.701 122.989 120.300 -0.021 0.000 2.069 49 Y HA -0.217 4.333 4.550 -0.000 0.000 0.278 49 Y C 2.687 178.581 175.900 -0.009 0.000 1.175 49 Y CA 0.922 59.015 58.100 -0.013 0.000 1.134 49 Y CB -1.367 37.084 38.460 -0.014 0.000 0.965 49 Y HN 0.211 nan 8.280 nan 0.000 0.498 50 A N 0.392 123.269 122.820 0.095 0.000 1.892 50 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 50 A C 2.420 180.033 177.584 0.049 0.000 1.188 50 A CA 2.057 54.074 52.037 -0.034 0.000 0.631 50 A CB -1.343 17.619 19.000 -0.064 0.000 0.822 50 A HN 0.537 nan 8.150 nan 0.000 0.447 51 L N -0.771 120.495 121.223 0.071 0.000 2.549 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.229 51 L C 2.171 179.096 176.870 0.092 0.000 1.158 51 L CA 0.194 55.078 54.840 0.073 0.000 0.842 51 L CB -0.549 41.544 42.059 0.058 0.000 0.952 51 L HN 0.518 nan 8.230 nan 0.000 0.452 52 C N -0.788 118.599 119.300 0.145 0.000 2.467 52 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 52 C C 2.704 177.764 174.990 0.115 0.000 1.347 52 C CA 0.427 59.520 59.018 0.126 0.000 1.748 52 C CB -0.252 27.565 27.740 0.128 0.000 1.977 52 C HN 0.542 nan 8.230 nan 0.000 0.501 53 Q N 0.270 120.155 119.800 0.142 0.000 2.141 53 Q HA 0.046 4.385 4.340 -0.000 0.000 0.194 53 Q C 0.048 176.083 176.000 0.059 0.000 0.975 53 Q CA 0.722 56.585 55.803 0.100 0.000 0.834 53 Q CB 0.115 28.919 28.738 0.111 0.000 0.916 53 Q HN 0.518 nan 8.270 nan 0.000 0.484 54 D N 0.663 121.091 120.400 0.047 0.000 2.317 54 D HA 0.088 4.728 4.640 -0.000 0.000 0.252 54 D C 0.740 177.066 176.300 0.043 0.000 1.174 54 D CA 0.474 54.495 54.000 0.035 0.000 0.866 54 D CB 1.502 42.316 40.800 0.023 0.000 1.127 54 D HN 0.364 nan 8.370 nan 0.000 0.467 55 E N 3.194 123.418 120.200 0.039 0.000 2.130 55 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 55 E C 0.632 177.263 176.600 0.052 0.000 0.998 55 E CA 1.312 57.737 56.400 0.042 0.000 0.806 55 E CB -0.538 29.183 29.700 0.034 0.000 0.738 55 E HN 0.761 nan 8.360 nan 0.000 0.459 56 E N -2.820 117.411 120.200 0.052 0.000 2.347 56 E HA 0.661 5.011 4.350 -0.000 0.000 0.285 56 E C -0.615 176.027 176.600 0.070 0.000 0.925 56 E CA -0.083 56.358 56.400 0.068 0.000 0.779 56 E CB 1.047 30.780 29.700 0.055 0.000 1.233 56 E HN 0.470 nan 8.360 nan 0.000 0.414 57 L N 0.663 121.950 121.223 0.107 0.000 2.304 57 L HA 0.858 5.198 4.340 -0.000 0.000 0.268 57 L C 0.587 177.546 176.870 0.148 0.000 1.010 57 L CA -0.865 54.038 54.840 0.105 0.000 0.813 57 L CB 0.843 42.957 42.059 0.091 0.000 1.315 57 L HN 1.057 nan 8.230 nan 0.000 0.445 58 C N -1.120 118.252 119.300 0.120 0.000 2.423 58 C HA 0.715 5.175 4.460 -0.000 0.000 0.378 58 C C 1.734 176.836 174.990 0.185 0.000 1.244 58 C CA 0.144 59.239 59.018 0.128 0.000 1.978 58 C CB 0.994 28.770 27.740 0.059 0.000 2.252 58 C HN 1.644 nan 8.230 nan 0.000 0.526 59 V N 0.954 120.992 119.914 0.207 0.000 3.041 59 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 59 V C 1.921 178.071 176.094 0.093 0.000 1.105 59 V CA 2.114 64.523 62.300 0.182 0.000 1.125 59 V CB -0.909 31.052 31.823 0.231 0.000 0.730 59 V HN 1.081 nan 8.190 nan 0.000 0.479 60 C N 0.369 119.713 119.300 0.073 0.000 2.489 60 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 60 C C 2.312 177.323 174.990 0.035 0.000 1.266 60 C CA 0.901 59.946 59.018 0.046 0.000 1.707 60 C CB -0.918 26.842 27.740 0.034 0.000 2.059 60 C HN 0.652 nan 8.230 nan 0.000 0.481 61 D N 1.460 121.880 120.400 0.034 0.000 2.230 61 D HA -0.172 4.468 4.640 -0.000 0.000 0.189 61 D C 1.918 178.227 176.300 0.016 0.000 1.006 61 D CA 1.448 55.462 54.000 0.023 0.000 0.853 61 D CB -0.623 40.194 40.800 0.028 0.000 0.959 61 D HN 0.280 nan 8.370 nan 0.000 0.449 62 I N 1.109 121.694 120.570 0.024 0.000 2.185 62 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 62 I C 2.464 178.589 176.117 0.013 0.000 1.088 62 I CA 1.226 62.532 61.300 0.010 0.000 1.347 62 I CB -1.167 36.835 38.000 0.003 0.000 1.041 62 I HN -0.059 nan 8.210 nan 0.000 0.415 63 A N 0.312 123.150 122.820 0.029 0.000 2.070 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 63 A C 2.097 179.693 177.584 0.019 0.000 1.159 63 A CA 2.068 54.125 52.037 0.033 0.000 0.656 63 A CB -0.598 18.425 19.000 0.038 0.000 0.800 63 A HN 0.517 nan 8.150 nan 0.000 0.453 64 N N -0.330 118.377 118.700 0.011 0.000 2.414 64 N HA 0.053 4.793 4.740 -0.000 0.000 0.189 64 N C 1.484 176.990 175.510 -0.005 0.000 1.039 64 N CA 0.884 53.937 53.050 0.005 0.000 0.889 64 N CB -0.331 38.159 38.487 0.005 0.000 1.085 64 N HN 0.328 nan 8.380 nan 0.000 0.442 65 I N 1.380 121.943 120.570 -0.012 0.000 2.345 65 I HA -0.395 3.775 4.170 -0.000 0.000 0.228 65 I C 1.824 177.924 176.117 -0.030 0.000 0.960 65 I CA 1.596 62.879 61.300 -0.028 0.000 1.262 65 I CB -0.574 37.404 38.000 -0.037 0.000 0.969 65 I HN 0.233 nan 8.210 nan 0.000 0.385 66 L N 0.510 121.718 121.223 -0.025 0.000 2.456 66 L HA -0.006 4.333 4.340 -0.000 0.000 0.224 66 L C 1.393 178.256 176.870 -0.011 0.000 1.148 66 L CA 0.659 55.483 54.840 -0.026 0.000 0.825 66 L CB -1.205 40.838 42.059 -0.026 0.000 0.937 66 L HN 0.696 nan 8.230 nan 0.000 0.450 67 G N 1.480 110.278 108.800 -0.003 0.000 2.333 67 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.296 67 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.296 67 G C -0.032 174.877 174.900 0.014 0.000 1.059 67 G CA 0.392 45.494 45.100 0.003 0.000 1.050 67 G HN 0.336 nan 8.290 nan 0.000 0.508 68 V N -3.286 116.643 119.914 0.025 0.000 3.130 68 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 68 V C 0.797 176.913 176.094 0.037 0.000 1.158 68 V CA -0.370 61.953 62.300 0.038 0.000 1.029 68 V CB 1.328 33.193 31.823 0.069 0.000 1.057 68 V HN 1.468 nan 8.190 nan 0.000 0.436 69 T N -0.515 114.059 114.554 0.033 0.000 2.934 69 T HA 0.071 4.420 4.350 -0.000 0.000 0.321 69 T C 0.999 175.721 174.700 0.037 0.000 1.080 69 T CA 0.716 62.832 62.100 0.027 0.000 1.132 69 T CB -0.094 68.784 68.868 0.016 0.000 1.039 69 T HN 0.678 nan 8.240 nan 0.000 0.543 70 I N 2.372 122.962 120.570 0.033 0.000 2.423 70 I HA -0.063 4.107 4.170 -0.000 0.000 0.254 70 I C 2.734 178.878 176.117 0.044 0.000 1.151 70 I CA 1.694 63.019 61.300 0.042 0.000 1.421 70 I CB -1.182 36.840 38.000 0.036 0.000 1.079 70 I HN 0.904 nan 8.210 nan 0.000 0.431 71 A N 1.023 123.862 122.820 0.031 0.000 1.898 71 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 71 A C 2.143 179.740 177.584 0.021 0.000 1.181 71 A CA 1.832 53.883 52.037 0.024 0.000 0.620 71 A CB -0.623 18.380 19.000 0.003 0.000 0.819 71 A HN 0.451 nan 8.150 nan 0.000 0.442 72 N N 0.802 119.508 118.700 0.010 0.000 2.171 72 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 72 N C 1.869 177.422 175.510 0.073 0.000 1.021 72 N CA 1.523 54.559 53.050 -0.024 0.000 0.854 72 N CB -0.767 37.742 38.487 0.036 0.000 0.994 72 N HN 0.444 nan 8.380 nan 0.000 0.426 73 A N 0.832 123.731 122.820 0.133 0.000 1.908 73 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 73 A C 2.542 180.183 177.584 0.096 0.000 1.181 73 A CA 1.888 54.015 52.037 0.151 0.000 0.627 73 A CB -0.801 18.254 19.000 0.091 0.000 0.818 73 A HN 0.270 nan 8.150 nan 0.000 0.445 74 S N -1.768 113.977 115.700 0.075 0.000 2.368 74 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 74 S C 1.966 176.588 174.600 0.037 0.000 1.029 74 S CA 0.927 59.166 58.200 0.065 0.000 0.988 74 S CB -0.542 62.703 63.200 0.074 0.000 0.838 74 S HN 0.742 nan 8.310 nan 0.000 0.462 75 H N 0.695 119.726 119.070 -0.065 0.000 2.319 75 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 75 H C 1.973 177.238 175.328 -0.105 0.000 1.092 75 H CA 2.112 58.090 56.048 -0.117 0.000 1.302 75 H CB -0.252 29.387 29.762 -0.204 0.000 1.373 75 H HN 0.558 nan 8.280 nan 0.000 0.497 76 H N -0.292 118.810 119.070 0.054 0.000 2.387 76 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 76 H C 2.608 177.889 175.328 -0.078 0.000 1.090 76 H CA 0.973 57.018 56.048 -0.005 0.000 1.332 76 H CB 0.146 29.912 29.762 0.007 0.000 1.386 76 H HN 0.226 nan 8.280 nan 0.000 0.516 77 L N -0.227 120.999 121.223 0.005 0.000 2.217 77 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 77 L C 2.936 179.768 176.870 -0.064 0.000 1.107 77 L CA 1.121 55.855 54.840 -0.175 0.000 0.783 77 L CB -0.198 41.615 42.059 -0.410 0.000 0.919 77 L HN 0.332 nan 8.230 nan 0.000 0.442 78 R N -0.761 119.728 120.500 -0.018 0.000 2.090 78 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 78 R C 2.059 178.383 176.300 0.041 0.000 1.100 78 R CA 1.442 57.573 56.100 0.052 0.000 0.991 78 R CB -1.771 28.514 30.300 -0.024 0.000 0.893 78 R HN 0.231 nan 8.270 nan 0.000 0.443 79 T N 1.128 115.643 114.554 -0.065 0.000 3.025 79 T HA 0.083 4.433 4.350 -0.000 0.000 0.270 79 T C 1.558 176.262 174.700 0.007 0.000 1.126 79 T CA 1.079 63.150 62.100 -0.048 0.000 1.105 79 T CB -0.151 68.683 68.868 -0.057 0.000 0.884 79 T HN 0.284 nan 8.240 nan 0.000 0.522 80 L N -1.375 119.865 121.223 0.029 0.000 2.575 80 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 80 L C 1.948 178.845 176.870 0.044 0.000 1.075 80 L CA 0.283 55.138 54.840 0.025 0.000 0.867 80 L CB -0.111 41.954 42.059 0.010 0.000 1.097 80 L HN 0.207 nan 8.230 nan 0.000 0.485 81 Y N 1.793 122.086 120.300 -0.013 0.000 2.114 81 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 81 Y C 2.703 178.612 175.900 0.014 0.000 1.119 81 Y CA 2.322 60.436 58.100 0.023 0.000 1.108 81 Y CB -0.645 37.851 38.460 0.060 0.000 0.995 81 Y HN 0.027 nan 8.280 nan 0.000 0.491 82 K N 0.230 120.613 120.400 -0.029 0.000 2.007 82 K HA -0.319 4.001 4.320 -0.000 0.000 0.231 82 K C 1.662 178.169 176.600 -0.154 0.000 1.044 82 K CA 2.456 58.694 56.287 -0.082 0.000 0.996 82 K CB -1.673 30.825 32.500 -0.003 0.000 0.738 82 K HN 0.537 nan 8.250 nan 0.000 0.447 83 Q N -0.534 119.211 119.800 -0.091 0.000 2.561 83 Q HA 0.120 4.460 4.340 -0.000 0.000 0.217 83 Q C 1.549 177.484 176.000 -0.109 0.000 0.980 83 Q CA 0.993 56.747 55.803 -0.081 0.000 0.927 83 Q CB -0.464 28.250 28.738 -0.040 0.000 0.980 83 Q HN 1.157 nan 8.270 nan 0.000 0.525 84 G N -0.624 108.065 108.800 -0.185 0.000 2.162 84 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 84 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 84 G C 0.893 175.744 174.900 -0.082 0.000 0.976 84 G CA 0.463 45.462 45.100 -0.167 0.000 0.655 84 G HN 0.334 nan 8.290 nan 0.000 0.533 85 V N -0.196 119.689 119.914 -0.048 0.000 2.535 85 V HA 0.192 4.312 4.120 -0.000 0.000 0.246 85 V C 1.633 177.743 176.094 0.027 0.000 1.045 85 V CA 1.683 63.977 62.300 -0.008 0.000 1.058 85 V CB 0.084 31.904 31.823 -0.005 0.000 0.689 85 V HN 1.102 nan 8.190 nan 0.000 0.461 86 V N -0.198 119.755 119.914 0.065 0.000 2.769 86 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 86 V C -0.721 175.541 176.094 0.281 0.000 1.061 86 V CA -1.019 61.373 62.300 0.152 0.000 0.931 86 V CB 1.711 33.617 31.823 0.139 0.000 1.010 86 V HN 0.496 nan 8.190 nan 0.000 0.433 87 N N 1.559 120.436 118.700 0.295 0.000 2.813 87 N HA 0.902 5.642 4.740 -0.000 0.000 0.320 87 N C -0.362 175.358 175.510 0.350 0.000 1.315 87 N CA -0.007 53.299 53.050 0.426 0.000 0.871 87 N CB 0.863 39.511 38.487 0.267 0.000 1.241 87 N HN 1.005 nan 8.380 nan 0.000 0.602 88 F N -2.675 117.377 119.950 0.170 0.000 2.835 88 F HA 1.003 5.530 4.527 -0.000 0.000 0.373 88 F C -0.030 175.743 175.800 -0.044 0.000 1.209 88 F CA -0.825 57.137 58.000 -0.063 0.000 1.082 88 F CB 0.184 38.988 39.000 -0.326 0.000 1.472 88 F HN 0.896 nan 8.300 nan 0.000 0.519 89 R N 0.161 120.592 120.500 -0.115 0.000 4.264 89 R HA 0.683 5.023 4.340 -0.000 0.000 0.269 89 R C -0.842 175.385 176.300 -0.121 0.000 1.051 89 R CA 0.001 56.055 56.100 -0.078 0.000 1.332 89 R CB -0.238 30.038 30.300 -0.039 0.000 1.251 89 R HN 2.550 nan 8.270 nan 0.000 0.538 98 S N 0.573 116.412 115.700 0.231 0.000 2.540 98 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 98 S C -0.434 174.243 174.600 0.129 0.000 1.123 98 S CA -0.667 57.617 58.200 0.139 0.000 0.907 98 S CB 1.104 64.362 63.200 0.097 0.000 1.081 98 S HN 1.212 nan 8.310 nan 0.000 0.476 99 L N 2.680 123.958 121.223 0.091 0.000 2.525 99 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 99 L C 1.834 178.744 176.870 0.067 0.000 1.218 99 L CA 0.328 55.211 54.840 0.073 0.000 0.878 99 L CB -1.641 40.450 42.059 0.054 0.000 1.127 99 L HN 1.427 nan 8.230 nan 0.000 0.492 100 G N 2.204 111.039 108.800 0.059 0.000 2.855 100 G HA2 0.142 4.102 3.960 -0.000 0.000 0.227 100 G HA3 0.142 4.102 3.960 -0.000 0.000 0.227 100 G C 0.945 175.862 174.900 0.030 0.000 1.245 100 G CA 1.667 46.791 45.100 0.039 0.000 0.781 100 G HN 2.188 nan 8.290 nan 0.000 0.666 101 G N -3.281 105.531 108.800 0.019 0.000 2.749 101 G HA2 0.486 4.446 3.960 -0.000 0.000 0.300 101 G HA3 0.486 4.446 3.960 -0.000 0.000 0.300 101 G C 0.215 175.122 174.900 0.012 0.000 1.352 101 G CA 0.363 45.472 45.100 0.014 0.000 0.789 101 G HN 0.005 nan 8.290 nan 0.000 0.509 102 E N -0.082 120.123 120.200 0.009 0.000 2.150 102 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 102 E C 2.758 179.358 176.600 0.001 0.000 0.985 102 E CA 1.246 57.650 56.400 0.006 0.000 0.814 102 E CB -0.552 29.151 29.700 0.005 0.000 0.752 102 E HN 0.508 nan 8.360 nan 0.000 0.466 103 A N 1.432 124.250 122.820 -0.002 0.000 1.971 103 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 103 A C 2.029 179.608 177.584 -0.009 0.000 1.182 103 A CA 1.596 53.629 52.037 -0.007 0.000 0.649 103 A CB -0.483 18.512 19.000 -0.009 0.000 0.818 103 A HN 0.185 nan 8.150 nan 0.000 0.458 104 I N -1.360 119.207 120.570 -0.005 0.000 2.584 104 I HA -0.038 4.132 4.170 -0.000 0.000 0.255 104 I C 2.393 178.506 176.117 -0.007 0.000 1.145 104 I CA 0.893 62.190 61.300 -0.005 0.000 1.462 104 I CB -1.357 36.645 38.000 0.003 0.000 1.102 104 I HN 0.362 nan 8.210 nan 0.000 0.433 105 R N 1.163 121.661 120.500 -0.003 0.000 2.061 105 R HA -0.201 4.139 4.340 -0.000 0.000 0.230 105 R C 2.545 178.831 176.300 -0.023 0.000 1.140 105 R CA 2.269 58.364 56.100 -0.009 0.000 0.940 105 R CB -0.382 29.918 30.300 0.001 0.000 0.839 105 R HN 0.473 nan 8.270 nan 0.000 0.429 106 Q N 0.972 120.762 119.800 -0.017 0.000 2.096 106 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 106 Q C 2.107 178.090 176.000 -0.028 0.000 0.993 106 Q CA 2.159 57.950 55.803 -0.021 0.000 0.862 106 Q CB -0.949 27.780 28.738 -0.014 0.000 0.915 106 Q HN 0.535 nan 8.270 nan 0.000 0.416 107 I N -0.679 119.875 120.570 -0.027 0.000 2.208 107 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 107 I C 2.694 178.786 176.117 -0.042 0.000 1.097 107 I CA 1.970 63.251 61.300 -0.032 0.000 1.363 107 I CB -0.113 37.871 38.000 -0.027 0.000 1.051 107 I HN 0.489 nan 8.210 nan 0.000 0.413 108 M N 0.028 119.597 119.600 -0.052 0.000 2.156 108 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 108 M C 2.159 178.389 176.300 -0.117 0.000 1.067 108 M CA 1.777 57.026 55.300 -0.085 0.000 1.131 108 M CB -0.096 32.445 32.600 -0.098 0.000 1.368 108 M HN 0.044 nan 8.290 nan 0.000 0.416 109 M N 0.116 119.655 119.600 -0.102 0.000 2.132 109 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 109 M C 2.057 178.320 176.300 -0.061 0.000 1.065 109 M CA 1.332 56.571 55.300 -0.102 0.000 1.122 109 M CB -1.441 31.114 32.600 -0.074 0.000 1.365 109 M HN 0.257 nan 8.290 nan 0.000 0.411 110 I N 1.025 121.572 120.570 -0.038 0.000 2.118 110 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 110 I C 2.709 178.831 176.117 0.008 0.000 1.070 110 I CA 1.866 63.158 61.300 -0.012 0.000 1.327 110 I CB -2.046 35.942 38.000 -0.020 0.000 1.034 110 I HN 0.201 nan 8.210 nan 0.000 0.405 111 A N 0.782 123.593 122.820 -0.014 0.000 1.969 111 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 111 A C 2.455 180.046 177.584 0.011 0.000 1.169 111 A CA 1.123 53.164 52.037 0.006 0.000 0.635 111 A CB -0.706 18.282 19.000 -0.019 0.000 0.810 111 A HN 0.409 nan 8.150 nan 0.000 0.445 112 L N -0.862 120.336 121.223 -0.042 0.000 1.988 112 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 112 L C 3.114 179.969 176.870 -0.026 0.000 1.071 112 L CA 1.161 55.965 54.840 -0.061 0.000 0.744 112 L CB -0.608 41.358 42.059 -0.155 0.000 0.893 112 L HN 0.393 nan 8.230 nan 0.000 0.433 113 A N -0.903 121.907 122.820 -0.017 0.000 1.978 113 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 113 A C 2.050 179.649 177.584 0.024 0.000 1.170 113 A CA 1.969 54.005 52.037 -0.001 0.000 0.636 113 A CB -0.853 18.148 19.000 0.002 0.000 0.810 113 A HN 0.523 nan 8.150 nan 0.000 0.448 114 H N -0.164 118.889 119.070 -0.029 0.000 2.256 114 H HA -0.068 4.488 4.556 0.000 0.000 0.299 114 H C 2.419 177.736 175.328 -0.019 0.000 1.071 114 H CA 3.463 59.498 56.048 -0.022 0.000 1.280 114 H CB -0.298 29.452 29.762 -0.020 0.000 1.370 114 H HN 0.430 nan 8.280 nan 0.000 0.490 115 K N 0.559 120.972 120.400 0.022 0.000 1.990 115 K HA -0.280 4.040 4.320 -0.000 0.000 0.225 115 K C 2.546 179.105 176.600 -0.068 0.000 1.053 115 K CA 3.234 59.508 56.287 -0.023 0.000 0.982 115 K CB -1.889 30.619 32.500 0.013 0.000 0.734 115 K HN 0.652 nan 8.250 nan 0.000 0.448 116 K N 1.487 121.859 120.400 -0.046 0.000 2.030 116 K HA -0.216 4.104 4.320 -0.000 0.000 0.222 116 K C 1.710 178.269 176.600 -0.069 0.000 1.056 116 K CA 2.623 58.883 56.287 -0.044 0.000 0.957 116 K CB -1.166 31.316 32.500 -0.030 0.000 0.727 116 K HN 1.008 nan 8.250 nan 0.000 0.452 117 E N 0.000 120.143 120.200 -0.096 0.000 2.725 117 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 117 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 117 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440