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 2fzt_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIDEIERKID EAIEKEDYET LLSLLNKRKE LXEGLPKDKL SEILEKDRKR DATA SEQUENCE LEIIEKRKTA LFQEINVIRE ARSSLQK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.511 175.510 0.001 0.000 0.000 2 N CA 0.000 53.051 53.050 0.001 0.000 0.000 2 N CB 0.000 38.487 38.487 0.001 0.000 0.000 3 I N 0.253 120.824 120.570 0.002 0.000 2.226 3 I HA -0.103 4.069 4.170 0.004 0.000 0.245 3 I C 0.935 177.054 176.117 0.003 0.000 1.100 3 I CA 1.777 63.079 61.300 0.003 0.000 1.374 3 I CB -0.448 37.553 38.000 0.003 0.000 1.057 3 I HN 0.598 nan 8.210 nan 0.000 0.413 4 D N -0.106 120.295 120.400 0.002 0.000 2.144 4 D HA -0.171 4.471 4.640 0.004 0.000 0.200 4 D C 2.239 178.539 176.300 0.001 0.000 0.978 4 D CA 1.226 55.227 54.000 0.002 0.000 0.833 4 D CB -0.206 40.595 40.800 0.001 0.000 0.961 4 D HN 0.400 nan 8.370 nan 0.000 0.470 5 E N 0.082 120.282 120.200 0.001 0.000 2.072 5 E HA -0.073 4.280 4.350 0.004 0.000 0.191 5 E C 2.308 178.908 176.600 0.000 0.000 0.985 5 E CA 0.452 56.851 56.400 -0.000 0.000 0.801 5 E CB -0.443 29.257 29.700 -0.001 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.452 6 I N 0.662 121.232 120.570 0.001 0.000 2.179 6 I HA -0.207 3.966 4.170 0.004 0.000 0.242 6 I C 2.919 179.038 176.117 0.004 0.000 1.088 6 I CA 1.662 62.964 61.300 0.002 0.000 1.357 6 I CB -0.418 37.584 38.000 0.004 0.000 1.051 6 I HN 0.262 nan 8.210 nan 0.000 0.409 7 E N 0.681 120.883 120.200 0.004 0.000 2.058 7 E HA -0.270 4.082 4.350 0.004 0.000 0.194 7 E C 2.184 178.787 176.600 0.004 0.000 0.997 7 E CA 1.218 57.621 56.400 0.005 0.000 0.801 7 E CB -0.400 29.303 29.700 0.005 0.000 0.746 7 E HN 0.438 nan 8.360 nan 0.000 0.450 8 R N 1.292 121.793 120.500 0.002 0.000 2.083 8 R HA -0.157 4.185 4.340 0.004 0.000 0.237 8 R C 2.161 178.460 176.300 -0.002 0.000 1.137 8 R CA 1.797 57.897 56.100 0.000 0.000 0.951 8 R CB -0.015 30.284 30.300 -0.001 0.000 0.851 8 R HN 0.013 nan 8.270 nan 0.000 0.434 9 K N 0.085 120.484 120.400 -0.002 0.000 2.148 9 K HA -0.068 4.254 4.320 0.004 0.000 0.204 9 K C 2.121 178.718 176.600 -0.005 0.000 1.050 9 K CA 1.261 57.545 56.287 -0.006 0.000 0.942 9 K CB -0.071 32.425 32.500 -0.006 0.000 0.724 9 K HN 0.275 nan 8.250 nan 0.000 0.446 10 I N 1.560 122.131 120.570 0.002 0.000 2.163 10 I HA -0.311 3.861 4.170 0.004 0.000 0.243 10 I C 1.741 177.864 176.117 0.010 0.000 1.085 10 I CA 1.336 62.642 61.300 0.009 0.000 1.347 10 I CB -0.220 37.789 38.000 0.015 0.000 1.044 10 I HN 0.157 nan 8.210 nan 0.000 0.408 11 D N 0.557 120.961 120.400 0.008 0.000 2.144 11 D HA -0.165 4.477 4.640 0.004 0.000 0.200 11 D C 2.083 178.381 176.300 -0.002 0.000 0.978 11 D CA 1.149 55.153 54.000 0.008 0.000 0.833 11 D CB -0.190 40.614 40.800 0.007 0.000 0.961 11 D HN 0.438 nan 8.370 nan 0.000 0.470 12 E N 0.774 120.968 120.200 -0.010 0.000 2.077 12 E HA -0.120 4.232 4.350 0.004 0.000 0.193 12 E C 2.102 178.679 176.600 -0.038 0.000 0.989 12 E CA 1.012 57.399 56.400 -0.021 0.000 0.800 12 E CB -0.019 29.669 29.700 -0.020 0.000 0.746 12 E HN 0.181 nan 8.360 nan 0.000 0.452 13 A N 1.037 123.833 122.820 -0.040 0.000 1.930 13 A HA -0.142 4.181 4.320 0.004 0.000 0.217 13 A C 2.166 179.686 177.584 -0.108 0.000 1.175 13 A CA 0.929 52.920 52.037 -0.077 0.000 0.627 13 A CB -0.507 18.460 19.000 -0.056 0.000 0.815 13 A HN 0.123 nan 8.150 nan 0.000 0.443 14 I N -0.485 120.065 120.570 -0.032 0.000 2.179 14 I HA -0.259 3.913 4.170 0.004 0.000 0.242 14 I C 2.547 178.656 176.117 -0.013 0.000 1.088 14 I CA 1.863 63.174 61.300 0.020 0.000 1.357 14 I CB -0.244 37.799 38.000 0.071 0.000 1.051 14 I HN 0.434 nan 8.210 nan 0.000 0.409 15 E N 1.662 121.850 120.200 -0.020 0.000 2.110 15 E HA -0.218 4.134 4.350 0.004 0.000 0.193 15 E C 1.892 178.461 176.600 -0.051 0.000 0.988 15 E CA 1.590 57.978 56.400 -0.020 0.000 0.804 15 E CB -0.076 29.616 29.700 -0.014 0.000 0.745 15 E HN 0.321 nan 8.360 nan 0.000 0.458 16 K N 0.310 120.656 120.400 -0.089 0.000 2.459 16 K HA 0.018 4.340 4.320 0.004 0.000 0.193 16 K C -0.293 176.188 176.600 -0.197 0.000 1.030 16 K CA 0.716 56.934 56.287 -0.114 0.000 1.026 16 K CB 0.102 32.537 32.500 -0.107 0.000 0.809 16 K HN 0.162 nan 8.250 nan 0.000 0.504 17 E N 1.442 121.457 120.200 -0.308 0.000 2.389 17 E HA -0.201 4.152 4.350 0.004 0.000 0.243 17 E C -0.674 175.370 176.600 -0.926 0.000 1.154 17 E CA 0.442 56.438 56.400 -0.673 0.000 0.723 17 E CB -1.218 28.347 29.700 -0.224 0.000 1.261 17 E HN 0.229 nan 8.360 nan 0.000 0.390 18 D N -0.221 119.750 120.400 -0.715 0.000 2.505 18 D HA 0.158 4.800 4.640 0.004 0.000 0.242 18 D C 0.223 176.281 176.300 -0.404 0.000 1.136 18 D CA -0.479 53.257 54.000 -0.440 0.000 0.954 18 D CB 0.048 40.718 40.800 -0.217 0.000 1.002 18 D HN 0.100 nan 8.370 nan 0.000 0.512 19 Y N 0.745 121.038 120.300 -0.012 0.000 2.439 19 Y HA -0.056 4.495 4.550 0.002 0.000 0.292 19 Y C 2.392 178.286 175.900 -0.010 0.000 1.130 19 Y CA 0.393 58.486 58.100 -0.012 0.000 1.254 19 Y CB -0.288 38.163 38.460 -0.016 0.000 1.000 19 Y HN 0.254 nan 8.280 nan 0.000 0.554 20 E N -0.909 119.332 120.200 0.069 0.000 2.107 20 E HA -0.130 4.222 4.350 0.004 0.000 0.191 20 E C 2.223 178.835 176.600 0.020 0.000 0.982 20 E CA 1.405 57.830 56.400 0.042 0.000 0.809 20 E CB -0.937 28.776 29.700 0.022 0.000 0.756 20 E HN 0.560 nan 8.360 nan 0.000 0.459 21 T N 1.126 115.676 114.554 -0.006 0.000 2.821 21 T HA -0.085 4.267 4.350 0.004 0.000 0.267 21 T C 1.867 176.569 174.700 0.004 0.000 1.046 21 T CA 1.170 63.264 62.100 -0.011 0.000 1.139 21 T CB -0.341 68.507 68.868 -0.033 0.000 0.871 21 T HN 0.115 nan 8.240 nan 0.000 0.454 22 L N 1.189 122.422 121.223 0.018 0.000 2.017 22 L HA 0.024 4.366 4.340 0.004 0.000 0.208 22 L C 2.149 179.048 176.870 0.048 0.000 1.073 22 L CA 1.552 56.420 54.840 0.045 0.000 0.745 22 L CB -0.929 41.194 42.059 0.107 0.000 0.894 22 L HN 0.154 nan 8.230 nan 0.000 0.432 23 L N -1.016 120.241 121.223 0.057 0.000 2.017 23 L HA -0.177 4.165 4.340 0.004 0.000 0.208 23 L C 2.708 179.594 176.870 0.027 0.000 1.073 23 L CA 2.123 56.989 54.840 0.043 0.000 0.745 23 L CB -1.134 40.953 42.059 0.047 0.000 0.894 23 L HN 0.466 nan 8.230 nan 0.000 0.432 24 S N -0.938 114.775 115.700 0.022 0.000 2.365 24 S HA -0.208 4.265 4.470 0.004 0.000 0.225 24 S C 2.053 176.660 174.600 0.011 0.000 1.039 24 S CA 1.872 60.080 58.200 0.013 0.000 1.033 24 S CB -0.404 62.801 63.200 0.008 0.000 0.887 24 S HN 0.474 nan 8.310 nan 0.000 0.447 25 L N 0.737 121.967 121.223 0.012 0.000 2.046 25 L HA -0.079 4.263 4.340 0.004 0.000 0.208 25 L C 2.424 179.301 176.870 0.012 0.000 1.077 25 L CA 1.080 55.926 54.840 0.010 0.000 0.747 25 L CB -0.462 41.602 42.059 0.009 0.000 0.896 25 L HN 0.332 nan 8.230 nan 0.000 0.432 26 L N -0.428 120.805 121.223 0.017 0.000 2.083 26 L HA -0.207 4.136 4.340 0.004 0.000 0.209 26 L C 2.363 179.241 176.870 0.013 0.000 1.083 26 L CA 0.901 55.751 54.840 0.017 0.000 0.752 26 L CB -0.602 41.470 42.059 0.022 0.000 0.899 26 L HN 0.354 nan 8.230 nan 0.000 0.433 27 N N -0.410 118.297 118.700 0.013 0.000 2.120 27 N HA -0.191 4.551 4.740 0.004 0.000 0.188 27 N C 1.976 177.490 175.510 0.008 0.000 1.024 27 N CA 1.212 54.268 53.050 0.010 0.000 0.852 27 N CB -0.276 38.216 38.487 0.010 0.000 1.003 27 N HN 0.086 nan 8.380 nan 0.000 0.424 28 K N 1.306 121.710 120.400 0.007 0.000 2.097 28 K HA 0.003 4.325 4.320 0.004 0.000 0.206 28 K C 2.076 178.679 176.600 0.006 0.000 1.049 28 K CA 0.889 57.179 56.287 0.006 0.000 0.933 28 K CB -0.161 32.342 32.500 0.005 0.000 0.717 28 K HN 0.274 nan 8.250 nan 0.000 0.442 29 R N 0.156 120.660 120.500 0.007 0.000 2.115 29 R HA -0.034 4.308 4.340 0.004 0.000 0.230 29 R C 2.328 178.631 176.300 0.006 0.000 1.111 29 R CA 1.708 57.812 56.100 0.006 0.000 0.976 29 R CB -0.127 30.177 30.300 0.008 0.000 0.870 29 R HN 0.289 nan 8.270 nan 0.000 0.445 30 K N 0.500 120.904 120.400 0.006 0.000 2.074 30 K HA -0.196 4.127 4.320 0.004 0.000 0.209 30 K C 1.813 178.416 176.600 0.005 0.000 1.048 30 K CA 2.085 58.375 56.287 0.006 0.000 0.926 30 K CB -0.072 32.431 32.500 0.006 0.000 0.713 30 K HN 0.383 nan 8.250 nan 0.000 0.444 31 E N 0.628 120.831 120.200 0.004 0.000 2.160 31 E HA -0.146 4.207 4.350 0.004 0.000 0.195 31 E C 0.805 177.407 176.600 0.003 0.000 0.991 31 E CA 0.637 57.039 56.400 0.004 0.000 0.810 31 E CB -0.142 29.560 29.700 0.003 0.000 0.742 31 E HN 0.246 nan 8.360 nan 0.000 0.466 35 G N 1.050 109.852 108.800 0.002 0.000 2.813 35 G HA2 0.233 4.195 3.960 0.004 0.000 0.209 35 G HA3 0.233 4.195 3.960 0.004 0.000 0.209 35 G C 0.766 175.667 174.900 0.002 0.000 1.150 35 G CA 0.282 45.383 45.100 0.002 0.000 0.785 35 G HN 0.403 nan 8.290 nan 0.000 0.535 36 L N 1.575 122.800 121.223 0.002 0.000 2.461 36 L HA 0.228 4.570 4.340 0.004 0.000 0.272 36 L C -1.539 175.332 176.870 0.002 0.000 1.197 36 L CA -1.647 53.194 54.840 0.002 0.000 0.836 36 L CB 0.382 42.443 42.059 0.003 0.000 1.105 36 L HN 0.012 nan 8.230 nan 0.000 0.477 37 P HA 0.037 nan 4.420 nan 0.000 0.271 37 P C 0.233 177.534 177.300 0.002 0.000 1.218 37 P CA -0.410 62.691 63.100 0.002 0.000 0.780 37 P CB 0.752 32.453 31.700 0.002 0.000 0.901 38 K N 1.314 121.716 120.400 0.002 0.000 2.052 38 K HA -0.260 4.062 4.320 0.004 0.000 0.215 38 K C 1.130 177.732 176.600 0.002 0.000 1.053 38 K CA 2.117 58.405 56.287 0.002 0.000 0.934 38 K CB -0.245 32.256 32.500 0.002 0.000 0.717 38 K HN 0.354 nan 8.250 nan 0.000 0.450 39 D N 0.089 120.490 120.400 0.002 0.000 2.144 39 D HA -0.132 4.510 4.640 0.004 0.000 0.200 39 D C 1.834 178.136 176.300 0.003 0.000 0.978 39 D CA 1.057 55.059 54.000 0.002 0.000 0.833 39 D CB -0.074 40.727 40.800 0.002 0.000 0.961 39 D HN 0.157 nan 8.370 nan 0.000 0.470 40 K N 0.598 121.000 120.400 0.003 0.000 2.057 40 K HA -0.117 4.206 4.320 0.004 0.000 0.207 40 K C 1.973 178.575 176.600 0.003 0.000 1.049 40 K CA 0.583 56.872 56.287 0.003 0.000 0.931 40 K CB -0.475 32.026 32.500 0.003 0.000 0.714 40 K HN 0.033 nan 8.250 nan 0.000 0.440 41 L N 0.295 121.520 121.223 0.003 0.000 2.046 41 L HA -0.106 4.236 4.340 0.004 0.000 0.208 41 L C 2.232 179.105 176.870 0.004 0.000 1.077 41 L CA 2.128 56.970 54.840 0.004 0.000 0.747 41 L CB -1.149 40.912 42.059 0.003 0.000 0.896 41 L HN 0.307 nan 8.230 nan 0.000 0.432 42 S N -0.760 114.942 115.700 0.004 0.000 2.370 42 S HA -0.252 4.220 4.470 0.004 0.000 0.226 42 S C 1.901 176.504 174.600 0.004 0.000 1.033 42 S CA 1.742 59.944 58.200 0.004 0.000 1.011 42 S CB -0.350 62.852 63.200 0.003 0.000 0.852 42 S HN 0.647 nan 8.310 nan 0.000 0.457 43 E N 0.271 120.473 120.200 0.004 0.000 2.051 43 E HA -0.113 4.239 4.350 0.004 0.000 0.192 43 E C 2.077 178.680 176.600 0.005 0.000 0.991 43 E CA 1.579 57.982 56.400 0.004 0.000 0.799 43 E CB -0.258 29.445 29.700 0.004 0.000 0.748 43 E HN 0.583 nan 8.360 nan 0.000 0.449 44 I N 1.010 121.583 120.570 0.005 0.000 2.252 44 I HA -0.263 3.909 4.170 0.004 0.000 0.245 44 I C 2.269 178.390 176.117 0.007 0.000 1.102 44 I CA 0.867 62.171 61.300 0.006 0.000 1.385 44 I CB -0.190 37.814 38.000 0.006 0.000 1.064 44 I HN 0.121 nan 8.210 nan 0.000 0.414 45 L N 0.233 121.460 121.223 0.006 0.000 2.083 45 L HA -0.215 4.127 4.340 0.004 0.000 0.209 45 L C 2.556 179.430 176.870 0.007 0.000 1.083 45 L CA 1.339 56.183 54.840 0.006 0.000 0.752 45 L CB -0.635 41.427 42.059 0.005 0.000 0.899 45 L HN 0.243 nan 8.230 nan 0.000 0.433 46 E N 0.840 121.044 120.200 0.006 0.000 2.106 46 E HA -0.184 4.168 4.350 0.004 0.000 0.192 46 E C 2.109 178.713 176.600 0.008 0.000 0.984 46 E CA 1.286 57.690 56.400 0.006 0.000 0.806 46 E CB 0.081 29.784 29.700 0.005 0.000 0.750 46 E HN 0.245 nan 8.360 nan 0.000 0.458 47 K N 0.200 120.605 120.400 0.008 0.000 2.057 47 K HA -0.146 4.177 4.320 0.004 0.000 0.207 47 K C 1.702 178.309 176.600 0.012 0.000 1.049 47 K CA 1.454 57.747 56.287 0.010 0.000 0.931 47 K CB -0.107 32.399 32.500 0.010 0.000 0.714 47 K HN 0.168 nan 8.250 nan 0.000 0.440 48 D N 0.206 120.613 120.400 0.011 0.000 2.144 48 D HA -0.161 4.481 4.640 0.004 0.000 0.199 48 D C 1.853 178.160 176.300 0.012 0.000 0.984 48 D CA 0.767 54.775 54.000 0.013 0.000 0.834 48 D CB -0.072 40.735 40.800 0.011 0.000 0.955 48 D HN 0.080 nan 8.370 nan 0.000 0.465 49 R N 1.282 121.788 120.500 0.010 0.000 2.081 49 R HA -0.109 4.234 4.340 0.004 0.000 0.235 49 R C 1.707 178.014 176.300 0.010 0.000 1.131 49 R CA 1.180 57.285 56.100 0.009 0.000 0.960 49 R CB 0.010 30.315 30.300 0.007 0.000 0.856 49 R HN 0.158 nan 8.270 nan 0.000 0.436 50 K N -0.285 120.122 120.400 0.012 0.000 2.103 50 K HA -0.055 4.267 4.320 0.004 0.000 0.204 50 K C 2.329 178.940 176.600 0.018 0.000 1.052 50 K CA 1.115 57.410 56.287 0.013 0.000 0.945 50 K CB -0.042 32.465 32.500 0.013 0.000 0.722 50 K HN 0.144 nan 8.250 nan 0.000 0.443 51 R N 0.601 121.113 120.500 0.020 0.000 2.081 51 R HA -0.112 4.231 4.340 0.004 0.000 0.235 51 R C 2.259 178.575 176.300 0.027 0.000 1.131 51 R CA 0.991 57.108 56.100 0.029 0.000 0.960 51 R CB -0.383 29.936 30.300 0.030 0.000 0.856 51 R HN 0.074 nan 8.270 nan 0.000 0.436 52 L N 1.655 122.888 121.223 0.018 0.000 2.083 52 L HA -0.139 4.203 4.340 0.004 0.000 0.209 52 L C 1.657 178.532 176.870 0.008 0.000 1.083 52 L CA 1.784 56.630 54.840 0.010 0.000 0.752 52 L CB -0.291 41.772 42.059 0.007 0.000 0.899 52 L HN 0.137 nan 8.230 nan 0.000 0.433 53 E N -0.413 119.794 120.200 0.011 0.000 2.077 53 E HA -0.240 4.112 4.350 0.004 0.000 0.193 53 E C 2.237 178.846 176.600 0.015 0.000 0.989 53 E CA 1.728 58.135 56.400 0.011 0.000 0.800 53 E CB -0.246 29.462 29.700 0.012 0.000 0.746 53 E HN 0.555 nan 8.360 nan 0.000 0.452 54 I N 1.520 122.104 120.570 0.023 0.000 2.127 54 I HA -0.280 3.893 4.170 0.004 0.000 0.241 54 I C 2.679 178.814 176.117 0.030 0.000 1.075 54 I CA 1.242 62.562 61.300 0.034 0.000 1.334 54 I CB -0.478 37.551 38.000 0.049 0.000 1.040 54 I HN 0.209 nan 8.210 nan 0.000 0.405 55 I N -1.531 119.049 120.570 0.016 0.000 2.439 55 I HA -0.128 4.045 4.170 0.004 0.000 0.251 55 I C 2.204 178.278 176.117 -0.072 0.000 1.139 55 I CA 1.297 62.569 61.300 -0.047 0.000 1.438 55 I CB -0.551 37.397 38.000 -0.087 0.000 1.085 55 I HN 0.163 nan 8.210 nan 0.000 0.427 56 E N 2.330 122.511 120.200 -0.030 0.000 2.077 56 E HA -0.194 4.158 4.350 0.004 0.000 0.193 56 E C 2.107 178.707 176.600 0.001 0.000 0.989 56 E CA 1.358 57.750 56.400 -0.014 0.000 0.800 56 E CB -0.187 29.513 29.700 -0.000 0.000 0.746 56 E HN 0.638 nan 8.360 nan 0.000 0.452 57 K N 0.498 120.902 120.400 0.007 0.000 2.057 57 K HA -0.164 4.159 4.320 0.004 0.000 0.207 57 K C 2.257 178.867 176.600 0.015 0.000 1.049 57 K CA 1.123 57.421 56.287 0.017 0.000 0.931 57 K CB -0.122 32.391 32.500 0.021 0.000 0.714 57 K HN -0.133 nan 8.250 nan 0.000 0.440 58 R N 2.098 122.599 120.500 0.001 0.000 2.083 58 R HA -0.148 4.194 4.340 0.004 0.000 0.237 58 R C 1.963 178.235 176.300 -0.046 0.000 1.137 58 R CA 1.831 57.924 56.100 -0.011 0.000 0.951 58 R CB -0.257 30.033 30.300 -0.016 0.000 0.851 58 R HN 0.052 nan 8.270 nan 0.000 0.434 59 K N -0.974 119.385 120.400 -0.069 0.000 2.063 59 K HA -0.121 4.202 4.320 0.004 0.000 0.208 59 K C 1.664 178.307 176.600 0.073 0.000 1.048 59 K CA 1.997 58.252 56.287 -0.054 0.000 0.928 59 K CB -0.185 32.307 32.500 -0.012 0.000 0.713 59 K HN 0.253 nan 8.250 nan 0.000 0.442 60 T N 0.620 115.235 114.554 0.102 0.000 2.746 60 T HA -0.134 4.219 4.350 0.004 0.000 0.267 60 T C 1.856 176.625 174.700 0.115 0.000 1.039 60 T CA 1.340 63.525 62.100 0.141 0.000 1.142 60 T CB -0.321 68.594 68.868 0.077 0.000 0.866 60 T HN 0.421 nan 8.240 nan 0.000 0.444 61 A N 1.120 123.975 122.820 0.058 0.000 1.933 61 A HA 0.021 4.343 4.320 0.004 0.000 0.218 61 A C 2.289 179.889 177.584 0.027 0.000 1.175 61 A CA 1.152 53.214 52.037 0.042 0.000 0.628 61 A CB -0.796 18.221 19.000 0.029 0.000 0.814 61 A HN 0.484 nan 8.150 nan 0.000 0.444 62 L N -2.301 118.911 121.223 -0.019 0.000 2.056 62 L HA -0.127 4.215 4.340 0.004 0.000 0.207 62 L C 2.399 179.219 176.870 -0.084 0.000 1.078 62 L CA 1.083 55.867 54.840 -0.095 0.000 0.749 62 L CB -0.527 41.407 42.059 -0.208 0.000 0.901 62 L HN 0.333 nan 8.230 nan 0.000 0.433 63 F N 0.230 120.173 119.950 -0.012 0.000 2.186 63 F HA -0.221 4.307 4.527 0.002 0.000 0.299 63 F C 2.752 178.548 175.800 -0.005 0.000 1.090 63 F CA 1.363 59.357 58.000 -0.010 0.000 1.307 63 F CB -0.417 38.575 39.000 -0.013 0.000 1.019 63 F HN 0.100 nan 8.300 nan 0.000 0.489 64 Q N 0.713 120.619 119.800 0.177 0.000 2.119 64 Q HA -0.198 4.145 4.340 0.004 0.000 0.201 64 Q C 2.070 178.111 176.000 0.068 0.000 0.972 64 Q CA 1.795 57.658 55.803 0.101 0.000 0.847 64 Q CB -0.423 28.357 28.738 0.070 0.000 0.903 64 Q HN 0.528 nan 8.270 nan 0.000 0.433 65 E N -0.510 119.720 120.200 0.050 0.000 2.106 65 E HA -0.145 4.208 4.350 0.004 0.000 0.192 65 E C 1.860 178.479 176.600 0.031 0.000 0.984 65 E CA 1.086 57.503 56.400 0.028 0.000 0.806 65 E CB -0.156 29.549 29.700 0.009 0.000 0.750 65 E HN 0.496 nan 8.360 nan 0.000 0.458 66 I N 0.802 121.396 120.570 0.042 0.000 2.264 66 I HA -0.339 3.833 4.170 0.004 0.000 0.248 66 I C 2.602 178.759 176.117 0.067 0.000 1.111 66 I CA 1.367 62.700 61.300 0.054 0.000 1.382 66 I CB -0.566 37.484 38.000 0.084 0.000 1.060 66 I HN 0.172 nan 8.210 nan 0.000 0.418 67 N N 0.347 119.094 118.700 0.079 0.000 2.142 67 N HA -0.124 4.618 4.740 0.004 0.000 0.186 67 N C 1.925 177.458 175.510 0.038 0.000 1.023 67 N CA 1.307 54.393 53.050 0.059 0.000 0.852 67 N CB -0.406 38.115 38.487 0.056 0.000 0.998 67 N HN 0.212 nan 8.380 nan 0.000 0.424 68 V N 0.947 120.881 119.914 0.034 0.000 2.287 68 V HA -0.167 3.955 4.120 0.004 0.000 0.248 68 V C 2.386 178.492 176.094 0.021 0.000 1.053 68 V CA 1.922 64.236 62.300 0.024 0.000 1.027 68 V CB -0.611 31.224 31.823 0.021 0.000 0.646 68 V HN 0.505 nan 8.190 nan 0.000 0.447 69 I N -0.371 120.212 120.570 0.022 0.000 2.226 69 I HA -0.272 3.900 4.170 0.004 0.000 0.245 69 I C 2.776 178.905 176.117 0.018 0.000 1.100 69 I CA 1.807 63.117 61.300 0.018 0.000 1.374 69 I CB -0.426 37.583 38.000 0.016 0.000 1.057 69 I HN 0.234 nan 8.210 nan 0.000 0.413 70 R N 1.176 121.691 120.500 0.024 0.000 2.091 70 R HA -0.213 4.129 4.340 0.004 0.000 0.238 70 R C 2.117 178.426 176.300 0.017 0.000 1.136 70 R CA 1.766 57.879 56.100 0.022 0.000 0.959 70 R CB -0.115 30.202 30.300 0.028 0.000 0.856 70 R HN 0.409 nan 8.270 nan 0.000 0.437 71 E N -0.202 120.008 120.200 0.016 0.000 2.058 71 E HA -0.206 4.146 4.350 0.004 0.000 0.194 71 E C 1.965 178.571 176.600 0.011 0.000 0.997 71 E CA 1.310 57.718 56.400 0.013 0.000 0.801 71 E CB -0.144 29.563 29.700 0.013 0.000 0.746 71 E HN 0.481 nan 8.360 nan 0.000 0.450 72 A N 1.497 124.324 122.820 0.011 0.000 1.898 72 A HA -0.204 4.118 4.320 0.004 0.000 0.216 72 A C 2.101 179.690 177.584 0.008 0.000 1.181 72 A CA 1.563 53.605 52.037 0.009 0.000 0.620 72 A CB -0.464 18.541 19.000 0.009 0.000 0.819 72 A HN 0.104 nan 8.150 nan 0.000 0.442 73 R N 0.003 120.509 120.500 0.010 0.000 2.083 73 R HA -0.130 4.213 4.340 0.004 0.000 0.237 73 R C 2.281 178.586 176.300 0.008 0.000 1.137 73 R CA 2.045 58.150 56.100 0.009 0.000 0.951 73 R CB -0.415 29.891 30.300 0.010 0.000 0.851 73 R HN 0.448 nan 8.270 nan 0.000 0.434 74 S N -0.067 115.638 115.700 0.008 0.000 2.359 74 S HA -0.188 4.284 4.470 0.004 0.000 0.224 74 S C 1.946 176.550 174.600 0.006 0.000 1.035 74 S CA 1.589 59.793 58.200 0.007 0.000 1.018 74 S CB -0.387 62.817 63.200 0.007 0.000 0.876 74 S HN 0.476 nan 8.310 nan 0.000 0.448 75 S N 1.026 116.729 115.700 0.006 0.000 2.368 75 S HA 0.045 4.518 4.470 0.004 0.000 0.225 75 S C 1.724 176.326 174.600 0.005 0.000 1.030 75 S CA 0.815 59.018 58.200 0.005 0.000 0.999 75 S CB -0.383 62.820 63.200 0.005 0.000 0.844 75 S HN 0.439 nan 8.310 nan 0.000 0.459 76 L N 0.695 121.921 121.223 0.005 0.000 2.291 76 L HA 0.034 4.376 4.340 0.004 0.000 0.214 76 L C 2.433 179.305 176.870 0.004 0.000 1.120 76 L CA 0.852 55.695 54.840 0.004 0.000 0.799 76 L CB -0.288 41.774 42.059 0.005 0.000 0.925 76 L HN 0.374 nan 8.230 nan 0.000 0.446 77 Q N -0.530 119.273 119.800 0.005 0.000 2.360 77 Q HA 0.047 4.389 4.340 0.004 0.000 0.202 77 Q C 0.471 176.473 176.000 0.004 0.000 0.915 77 Q CA 0.010 55.815 55.803 0.004 0.000 0.943 77 Q CB 0.409 29.149 28.738 0.005 0.000 1.064 77 Q HN 0.396 nan 8.270 nan 0.000 0.511 78 K N 0.000 120.402 120.400 0.004 0.000 0.000 78 K HA 0.000 4.322 4.320 0.004 0.000 0.000 78 K CA 0.000 56.289 56.287 0.003 0.000 0.000 78 K CB 0.000 32.502 32.500 0.003 0.000 0.000 78 K HN 0.000 nan 8.250 nan 0.000 0.000