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 3i55_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.051 0.000 1.109 1 T CA 0.000 62.011 62.100 -0.149 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 2 V N 1.965 121.870 119.914 -0.014 0.000 2.871 2 V HA 0.401 4.521 4.120 0.000 0.000 0.256 2 V C 0.822 176.968 176.094 0.087 0.000 1.082 2 V CA 1.054 63.386 62.300 0.054 0.000 1.105 2 V CB -0.015 31.824 31.823 0.026 0.000 0.713 2 V HN 0.521 nan 8.190 nan 0.000 0.473 3 L N -0.066 121.158 121.223 0.002 0.000 2.362 3 L HA 0.649 4.989 4.340 0.000 0.000 0.275 3 L C -0.927 175.896 176.870 -0.078 0.000 0.998 3 L CA -0.467 54.395 54.840 0.036 0.000 0.820 3 L CB 1.563 43.623 42.059 0.000 0.000 1.270 3 L HN 0.193 nan 8.230 nan 0.000 0.415 4 H N 2.304 121.374 119.070 -0.000 0.000 2.679 4 H HA 0.481 5.037 4.556 -0.000 0.000 0.367 4 H C 1.017 176.345 175.328 -0.000 0.000 1.162 4 H CA -0.474 55.574 56.048 -0.000 0.000 1.181 4 H CB 1.859 31.621 29.762 -0.000 0.000 1.693 4 H HN 0.387 nan 8.280 nan 0.000 0.538 5 V N 1.139 121.113 119.914 0.101 0.000 2.231 5 V HA -0.357 3.763 4.120 0.000 0.000 0.250 5 V C 2.463 178.593 176.094 0.060 0.000 1.058 5 V CA 2.465 64.799 62.300 0.057 0.000 1.022 5 V CB -0.493 31.355 31.823 0.042 0.000 0.640 5 V HN 0.828 nan 8.190 nan 0.000 0.445 6 Q N -0.232 119.610 119.800 0.070 0.000 2.112 6 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 6 Q C 2.221 178.244 176.000 0.037 0.000 0.987 6 Q CA 2.294 58.122 55.803 0.043 0.000 0.858 6 Q CB -0.161 28.595 28.738 0.030 0.000 0.905 6 Q HN 0.773 nan 8.270 nan 0.000 0.420 7 E N -0.060 120.174 120.200 0.055 0.000 2.265 7 E HA -0.151 4.199 4.350 0.000 0.000 0.196 7 E C 1.899 178.520 176.600 0.036 0.000 0.996 7 E CA 0.904 57.329 56.400 0.042 0.000 0.832 7 E CB -0.027 29.710 29.700 0.061 0.000 0.756 7 E HN 0.498 nan 8.360 nan 0.000 0.491 8 I N 0.457 121.051 120.570 0.039 0.000 2.617 8 I HA -0.144 4.026 4.170 0.000 0.000 0.256 8 I C 2.288 178.416 176.117 0.019 0.000 1.167 8 I CA 0.676 61.992 61.300 0.026 0.000 1.469 8 I CB -0.034 37.980 38.000 0.023 0.000 1.098 8 I HN -0.010 nan 8.210 nan 0.000 0.436 9 R N 0.462 120.974 120.500 0.019 0.000 2.127 9 R HA -0.071 4.269 4.340 0.000 0.000 0.217 9 R C 1.684 177.991 176.300 0.011 0.000 1.074 9 R CA 0.847 56.955 56.100 0.014 0.000 0.991 9 R CB -0.081 30.228 30.300 0.014 0.000 0.895 9 R HN 0.255 nan 8.270 nan 0.000 0.450 10 D N 0.855 121.262 120.400 0.012 0.000 2.117 10 D HA -0.116 4.524 4.640 0.000 0.000 0.197 10 D C 0.956 177.260 176.300 0.007 0.000 0.987 10 D CA 1.090 55.094 54.000 0.008 0.000 0.829 10 D CB -0.047 40.756 40.800 0.006 0.000 0.961 10 D HN 0.150 nan 8.370 nan 0.000 0.460 11 M N -0.050 119.555 119.600 0.009 0.000 2.206 11 M HA -0.019 4.461 4.480 0.000 0.000 0.288 11 M C 0.941 177.244 176.300 0.006 0.000 1.126 11 M CA 0.680 55.985 55.300 0.008 0.000 1.152 11 M CB 0.182 32.787 32.600 0.009 0.000 1.383 11 M HN -0.178 nan 8.290 nan 0.000 0.437 12 T N -0.611 113.946 114.554 0.005 0.000 2.925 12 T HA 0.319 4.669 4.350 0.000 0.000 0.285 12 T C -1.983 172.719 174.700 0.004 0.000 1.021 12 T CA -2.170 59.932 62.100 0.004 0.000 1.042 12 T CB 1.272 70.142 68.868 0.003 0.000 1.037 12 T HN 0.331 nan 8.240 nan 0.000 0.481 13 P HA -0.137 nan 4.420 nan 0.000 0.218 13 P C 0.940 178.242 177.300 0.003 0.000 1.147 13 P CA 1.302 64.404 63.100 0.003 0.000 0.827 13 P CB 0.085 31.787 31.700 0.003 0.000 0.778 14 A N -0.684 122.138 122.820 0.003 0.000 1.970 14 A HA -0.142 4.178 4.320 0.000 0.000 0.216 14 A C 2.022 179.608 177.584 0.003 0.000 1.170 14 A CA 1.201 53.240 52.037 0.003 0.000 0.645 14 A CB -0.741 18.261 19.000 0.002 0.000 0.816 14 A HN 0.199 nan 8.150 nan 0.000 0.447 15 E N -0.320 119.882 120.200 0.004 0.000 2.230 15 E HA -0.072 4.278 4.350 0.000 0.000 0.192 15 E C 2.181 178.784 176.600 0.005 0.000 0.987 15 E CA 0.389 56.791 56.400 0.005 0.000 0.841 15 E CB -0.073 29.631 29.700 0.006 0.000 0.783 15 E HN 0.493 nan 8.360 nan 0.000 0.481 16 R N 1.109 121.612 120.500 0.005 0.000 2.062 16 R HA -0.093 4.247 4.340 0.000 0.000 0.231 16 R C 2.124 178.426 176.300 0.004 0.000 1.136 16 R CA 0.860 56.964 56.100 0.005 0.000 0.948 16 R CB -0.328 29.975 30.300 0.005 0.000 0.845 16 R HN 0.161 nan 8.270 nan 0.000 0.430 17 E N 1.094 121.296 120.200 0.003 0.000 2.048 17 E HA -0.232 4.118 4.350 0.000 0.000 0.202 17 E C 2.069 178.671 176.600 0.003 0.000 1.021 17 E CA 1.719 58.120 56.400 0.003 0.000 0.825 17 E CB -0.303 29.398 29.700 0.002 0.000 0.756 17 E HN 0.332 nan 8.360 nan 0.000 0.454 18 A N 1.300 124.122 122.820 0.003 0.000 1.851 18 A HA -0.255 4.065 4.320 0.000 0.000 0.216 18 A C 2.158 179.744 177.584 0.003 0.000 1.195 18 A CA 2.134 54.173 52.037 0.003 0.000 0.622 18 A CB -0.665 18.337 19.000 0.003 0.000 0.831 18 A HN 0.224 nan 8.150 nan 0.000 0.444 19 E N -0.412 119.791 120.200 0.004 0.000 2.130 19 E HA -0.189 4.161 4.350 0.000 0.000 0.196 19 E C 1.694 178.297 176.600 0.004 0.000 0.998 19 E CA 1.275 57.678 56.400 0.005 0.000 0.806 19 E CB -0.443 29.261 29.700 0.007 0.000 0.738 19 E HN 0.404 nan 8.360 nan 0.000 0.459 20 L N 1.055 122.280 121.223 0.003 0.000 1.932 20 L HA -0.212 4.128 4.340 0.000 0.000 0.217 20 L C 1.847 178.717 176.870 0.001 0.000 1.077 20 L CA 2.430 57.271 54.840 0.002 0.000 0.765 20 L CB -0.980 41.079 42.059 0.001 0.000 0.888 20 L HN 0.163 nan 8.230 nan 0.000 0.433 21 D N -0.400 120.001 120.400 0.001 0.000 2.172 21 D HA -0.237 4.403 4.640 0.000 0.000 0.196 21 D C 1.821 178.121 176.300 0.001 0.000 0.999 21 D CA 1.640 55.640 54.000 0.001 0.000 0.856 21 D CB -0.182 40.619 40.800 0.001 0.000 0.934 21 D HN 0.488 nan 8.370 nan 0.000 0.453 22 D N 0.335 120.736 120.400 0.002 0.000 2.104 22 D HA -0.118 4.522 4.640 0.000 0.000 0.194 22 D C 2.437 178.738 176.300 0.002 0.000 0.994 22 D CA 0.486 54.487 54.000 0.002 0.000 0.830 22 D CB -0.184 40.618 40.800 0.003 0.000 0.959 22 D HN 0.254 nan 8.370 nan 0.000 0.452 23 L N 0.624 121.848 121.223 0.001 0.000 1.988 23 L HA -0.135 4.205 4.340 0.000 0.000 0.207 23 L C 2.491 179.360 176.870 -0.001 0.000 1.071 23 L CA 1.020 55.860 54.840 -0.000 0.000 0.744 23 L CB -0.302 41.756 42.059 -0.001 0.000 0.893 23 L HN -0.064 nan 8.230 nan 0.000 0.433 24 K N -0.785 119.615 120.400 -0.001 0.000 2.366 24 K HA -0.194 4.126 4.320 0.000 0.000 0.202 24 K C 1.857 178.456 176.600 -0.001 0.000 1.045 24 K CA 1.615 57.901 56.287 -0.001 0.000 0.934 24 K CB -0.076 32.423 32.500 -0.001 0.000 0.746 24 K HN 0.362 nan 8.250 nan 0.000 0.470 25 T N -0.137 114.416 114.554 -0.000 0.000 2.983 25 T HA -0.064 4.286 4.350 0.000 0.000 0.250 25 T C 1.540 176.240 174.700 -0.000 0.000 1.037 25 T CA 0.490 62.590 62.100 -0.000 0.000 1.142 25 T CB 0.102 68.970 68.868 0.000 0.000 0.876 25 T HN 0.302 nan 8.240 nan 0.000 0.455 26 E N 0.614 120.814 120.200 -0.000 0.000 2.118 26 E HA -0.165 4.185 4.350 0.000 0.000 0.195 26 E C 2.079 178.679 176.600 -0.001 0.000 0.992 26 E CA 0.886 57.285 56.400 -0.000 0.000 0.804 26 E CB -0.112 29.588 29.700 -0.000 0.000 0.741 26 E HN 0.208 nan 8.360 nan 0.000 0.458 27 L N 0.924 122.146 121.223 -0.002 0.000 1.943 27 L HA -0.204 4.136 4.340 0.000 0.000 0.215 27 L C 2.411 179.280 176.870 -0.002 0.000 1.074 27 L CA 1.769 56.608 54.840 -0.002 0.000 0.759 27 L CB -1.060 40.997 42.059 -0.003 0.000 0.888 27 L HN 0.291 nan 8.230 nan 0.000 0.433 28 L N 0.341 121.563 121.223 -0.001 0.000 2.021 28 L HA -0.284 4.056 4.340 0.000 0.000 0.215 28 L C 2.252 179.121 176.870 -0.001 0.000 1.074 28 L CA 2.056 56.895 54.840 -0.001 0.000 0.760 28 L CB -1.208 40.850 42.059 -0.001 0.000 0.889 28 L HN 0.463 nan 8.230 nan 0.000 0.433 29 N N -0.244 118.456 118.700 -0.001 0.000 2.244 29 N HA -0.094 4.646 4.740 0.000 0.000 0.183 29 N C 1.754 177.264 175.510 -0.001 0.000 1.016 29 N CA 1.359 54.409 53.050 -0.001 0.000 0.866 29 N CB -0.250 38.237 38.487 -0.000 0.000 0.980 29 N HN 0.577 nan 8.380 nan 0.000 0.430 30 A N 1.593 124.413 122.820 -0.001 0.000 1.872 30 A HA -0.045 4.275 4.320 0.000 0.000 0.214 30 A C 2.229 179.813 177.584 -0.001 0.000 1.187 30 A CA 0.793 52.830 52.037 -0.001 0.000 0.614 30 A CB -0.357 18.642 19.000 -0.002 0.000 0.826 30 A HN 0.179 nan 8.150 nan 0.000 0.442 31 R N -0.329 120.170 120.500 -0.002 0.000 2.117 31 R HA -0.153 4.187 4.340 0.000 0.000 0.243 31 R C 2.366 178.666 176.300 -0.001 0.000 1.143 31 R CA 1.280 57.379 56.100 -0.002 0.000 0.968 31 R CB -0.457 29.842 30.300 -0.002 0.000 0.863 31 R HN 0.526 nan 8.270 nan 0.000 0.444 32 A N 0.510 123.329 122.820 -0.001 0.000 1.930 32 A HA -0.074 4.246 4.320 0.000 0.000 0.217 32 A C 2.190 179.774 177.584 -0.001 0.000 1.175 32 A CA 1.115 53.152 52.037 -0.001 0.000 0.627 32 A CB -0.228 18.772 19.000 -0.001 0.000 0.815 32 A HN 0.130 nan 8.150 nan 0.000 0.443 33 V N 0.032 119.946 119.914 -0.001 0.000 3.241 33 V HA -0.186 3.934 4.120 0.000 0.000 0.269 33 V C 2.327 178.421 176.094 -0.001 0.000 1.151 33 V CA 1.953 64.253 62.300 -0.001 0.000 1.158 33 V CB -0.606 31.216 31.823 -0.001 0.000 0.764 33 V HN 0.767 nan 8.190 nan 0.000 0.508 34 Q N -0.240 119.559 119.800 -0.001 0.000 2.394 34 Q HA 0.115 4.455 4.340 0.000 0.000 0.218 34 Q C 2.186 178.185 176.000 -0.001 0.000 0.907 34 Q CA 0.853 56.656 55.803 -0.001 0.000 0.919 34 Q CB 0.038 28.775 28.738 -0.001 0.000 1.051 34 Q HN 0.566 nan 8.270 nan 0.000 0.538 35 A N 0.354 123.173 122.820 -0.001 0.000 2.067 35 A HA 0.083 4.403 4.320 0.000 0.000 0.219 35 A C 1.789 179.372 177.584 -0.001 0.000 1.158 35 A CA 1.296 53.333 52.037 -0.001 0.000 0.661 35 A CB -0.269 18.730 19.000 -0.001 0.000 0.801 35 A HN 0.398 nan 8.150 nan 0.000 0.452 36 A N -1.591 121.229 122.820 -0.001 0.000 2.423 36 A HA 0.464 4.784 4.320 0.000 0.000 0.246 36 A C 1.541 179.124 177.584 -0.001 0.000 1.278 36 A CA 0.831 52.868 52.037 -0.001 0.000 0.903 36 A CB -0.923 18.077 19.000 -0.000 0.000 0.997 36 A HN 1.710 nan 8.150 nan 0.000 0.510 37 G N -0.364 108.435 108.800 -0.001 0.000 2.258 37 G HA2 -0.095 3.865 3.960 0.000 0.000 0.274 37 G HA3 -0.095 3.865 3.960 0.000 0.000 0.274 37 G C 0.715 175.615 174.900 -0.001 0.000 1.021 37 G CA 0.392 45.492 45.100 -0.001 0.000 0.798 37 G HN 1.400 nan 8.290 nan 0.000 0.507 38 G N -1.239 107.560 108.800 -0.001 0.000 2.432 38 G HA2 0.587 4.547 3.960 0.000 0.000 0.239 38 G HA3 0.587 4.547 3.960 0.000 0.000 0.239 38 G C 1.033 175.933 174.900 -0.001 0.000 1.291 38 G CA 0.386 45.485 45.100 -0.000 0.000 0.863 38 G HN 1.355 nan 8.290 nan 0.000 0.560 39 A N 3.201 126.020 122.820 -0.000 0.000 2.169 39 A HA 0.270 4.590 4.320 0.000 0.000 0.210 39 A C 0.192 177.776 177.584 -0.000 0.000 1.168 39 A CA 0.337 52.374 52.037 -0.000 0.000 0.813 39 A CB -0.156 18.844 19.000 -0.000 0.000 0.861 39 A HN 0.568 nan 8.150 nan 0.000 0.481 40 P HA 0.009 nan 4.420 nan 0.000 0.269 40 P C -0.154 177.146 177.300 -0.000 0.000 1.376 40 P CA 0.140 63.240 63.100 -0.000 0.000 0.775 40 P CB -0.401 31.299 31.700 0.000 0.000 1.345 41 E N 0.940 121.139 120.200 -0.001 0.000 2.435 41 E HA 0.132 4.482 4.350 0.000 0.000 0.256 41 E C 0.364 176.963 176.600 -0.001 0.000 1.245 41 E CA 0.097 56.497 56.400 -0.001 0.000 0.989 41 E CB 0.169 29.868 29.700 -0.001 0.000 0.983 41 E HN 0.071 nan 8.360 nan 0.000 0.480 42 N N 0.700 119.399 118.700 -0.001 0.000 2.751 42 N HA 0.117 4.857 4.740 0.000 0.000 0.238 42 N C -2.378 173.130 175.510 -0.003 0.000 1.351 42 N CA -0.778 52.271 53.050 -0.002 0.000 0.751 42 N CB 1.405 39.891 38.487 -0.001 0.000 1.342 42 N HN 0.169 nan 8.380 nan 0.000 0.540 43 P HA -0.205 nan 4.420 nan 0.000 0.222 43 P C 1.415 178.712 177.300 -0.005 0.000 1.155 43 P CA 1.634 64.732 63.100 -0.004 0.000 0.890 43 P CB 0.323 32.021 31.700 -0.003 0.000 0.790 44 G N -0.955 107.842 108.800 -0.005 0.000 2.404 44 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 44 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 44 G C 1.723 176.617 174.900 -0.009 0.000 1.174 44 G CA 0.795 45.891 45.100 -0.007 0.000 0.780 44 G HN 0.237 nan 8.290 nan 0.000 0.537 45 R N -0.145 120.351 120.500 -0.007 0.000 2.090 45 R HA 0.180 4.520 4.340 0.000 0.000 0.228 45 R C 2.433 178.728 176.300 -0.008 0.000 1.110 45 R CA 0.805 56.901 56.100 -0.007 0.000 0.973 45 R CB -0.306 29.991 30.300 -0.005 0.000 0.869 45 R HN 0.418 nan 8.270 nan 0.000 0.440 46 I N 0.883 121.449 120.570 -0.006 0.000 2.493 46 I HA -0.257 3.913 4.170 0.000 0.000 0.254 46 I C 2.174 178.286 176.117 -0.007 0.000 1.160 46 I CA 1.331 62.627 61.300 -0.006 0.000 1.445 46 I CB -0.047 37.951 38.000 -0.005 0.000 1.086 46 I HN 0.180 nan 8.210 nan 0.000 0.433 47 K N 0.640 121.035 120.400 -0.009 0.000 1.991 47 K HA -0.185 4.135 4.320 0.000 0.000 0.207 47 K C 1.964 178.556 176.600 -0.014 0.000 1.045 47 K CA 1.302 57.583 56.287 -0.010 0.000 0.937 47 K CB -0.093 32.401 32.500 -0.010 0.000 0.720 47 K HN 0.206 nan 8.250 nan 0.000 0.438 48 E N 1.338 121.528 120.200 -0.016 0.000 2.065 48 E HA -0.260 4.090 4.350 0.000 0.000 0.201 48 E C 2.169 178.757 176.600 -0.020 0.000 1.016 48 E CA 1.299 57.685 56.400 -0.022 0.000 0.818 48 E CB -0.546 29.139 29.700 -0.025 0.000 0.749 48 E HN 0.371 nan 8.360 nan 0.000 0.453 49 L N 0.420 121.634 121.223 -0.015 0.000 2.030 49 L HA -0.303 4.037 4.340 0.000 0.000 0.222 49 L C 2.764 179.627 176.870 -0.011 0.000 1.082 49 L CA 1.838 56.671 54.840 -0.011 0.000 0.785 49 L CB -0.384 41.670 42.059 -0.008 0.000 0.895 49 L HN 0.139 nan 8.230 nan 0.000 0.439 50 R N -0.462 120.032 120.500 -0.011 0.000 2.081 50 R HA -0.170 4.170 4.340 0.000 0.000 0.235 50 R C 2.330 178.623 176.300 -0.012 0.000 1.131 50 R CA 1.289 57.383 56.100 -0.010 0.000 0.960 50 R CB -0.236 30.059 30.300 -0.009 0.000 0.856 50 R HN 0.389 nan 8.270 nan 0.000 0.436 51 K N 0.399 120.789 120.400 -0.016 0.000 2.026 51 K HA -0.091 4.229 4.320 0.000 0.000 0.208 51 K C 2.242 178.830 176.600 -0.021 0.000 1.048 51 K CA 1.309 57.585 56.287 -0.020 0.000 0.929 51 K CB -0.195 32.289 32.500 -0.027 0.000 0.713 51 K HN 0.133 nan 8.250 nan 0.000 0.439 52 A N 1.982 124.789 122.820 -0.023 0.000 1.859 52 A HA -0.210 4.110 4.320 0.000 0.000 0.217 52 A C 2.128 179.705 177.584 -0.012 0.000 1.198 52 A CA 1.720 53.745 52.037 -0.020 0.000 0.629 52 A CB -0.915 18.074 19.000 -0.019 0.000 0.830 52 A HN 0.245 nan 8.150 nan 0.000 0.446 53 I N -0.167 120.397 120.570 -0.009 0.000 2.300 53 I HA -0.364 3.806 4.170 0.000 0.000 0.252 53 I C 2.834 178.947 176.117 -0.006 0.000 1.119 53 I CA 1.182 62.478 61.300 -0.006 0.000 1.384 53 I CB -0.467 37.530 38.000 -0.005 0.000 1.062 53 I HN 0.410 nan 8.210 nan 0.000 0.426 54 A N 0.972 123.787 122.820 -0.008 0.000 1.872 54 A HA -0.149 4.171 4.320 0.000 0.000 0.214 54 A C 2.420 180.000 177.584 -0.006 0.000 1.187 54 A CA 1.186 53.219 52.037 -0.007 0.000 0.614 54 A CB -0.484 18.511 19.000 -0.009 0.000 0.826 54 A HN 0.272 nan 8.150 nan 0.000 0.442 55 R N -0.290 120.205 120.500 -0.009 0.000 2.094 55 R HA -0.130 4.210 4.340 0.000 0.000 0.239 55 R C 2.021 178.319 176.300 -0.002 0.000 1.137 55 R CA 1.895 57.990 56.100 -0.007 0.000 0.943 55 R CB -0.656 29.637 30.300 -0.011 0.000 0.850 55 R HN 0.571 nan 8.270 nan 0.000 0.433 56 I N 0.976 121.545 120.570 -0.002 0.000 2.248 56 I HA -0.332 3.838 4.170 0.000 0.000 0.248 56 I C 2.187 178.304 176.117 0.001 0.000 1.107 56 I CA 1.545 62.846 61.300 0.001 0.000 1.373 56 I CB -0.288 37.713 38.000 0.001 0.000 1.055 56 I HN 0.202 nan 8.210 nan 0.000 0.418 57 K N 0.023 120.423 120.400 -0.001 0.000 2.103 57 K HA -0.077 4.243 4.320 0.000 0.000 0.204 57 K C 2.123 178.722 176.600 -0.000 0.000 1.052 57 K CA 1.571 57.858 56.287 -0.000 0.000 0.945 57 K CB -0.189 32.310 32.500 -0.001 0.000 0.722 57 K HN 0.282 nan 8.250 nan 0.000 0.443 58 T N 1.903 116.457 114.554 -0.001 0.000 2.746 58 T HA -0.076 4.274 4.350 0.000 0.000 0.267 58 T C 1.821 176.522 174.700 0.001 0.000 1.039 58 T CA 0.900 63.000 62.100 -0.000 0.000 1.142 58 T CB -0.024 68.843 68.868 -0.001 0.000 0.866 58 T HN 0.043 nan 8.240 nan 0.000 0.444 59 I N 1.416 121.987 120.570 0.002 0.000 2.202 59 I HA -0.106 4.064 4.170 0.000 0.000 0.242 59 I C 2.587 178.706 176.117 0.003 0.000 1.091 59 I CA 1.245 62.547 61.300 0.004 0.000 1.368 59 I CB -1.385 36.619 38.000 0.006 0.000 1.058 59 I HN 0.345 nan 8.210 nan 0.000 0.410 60 Q N 0.631 120.433 119.800 0.003 0.000 2.096 60 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 60 Q C 2.289 178.291 176.000 0.002 0.000 0.993 60 Q CA 2.096 57.901 55.803 0.003 0.000 0.862 60 Q CB -0.499 28.240 28.738 0.002 0.000 0.915 60 Q HN 0.641 nan 8.270 nan 0.000 0.416 61 G N 0.545 109.346 108.800 0.002 0.000 2.433 61 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 61 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 61 G C 1.055 175.956 174.900 0.002 0.000 1.186 61 G CA 0.906 46.007 45.100 0.001 0.000 0.779 61 G HN 0.348 nan 8.290 nan 0.000 0.543 62 E N 0.440 120.641 120.200 0.002 0.000 2.049 62 E HA -0.142 4.208 4.350 0.000 0.000 0.198 62 E C 2.010 178.611 176.600 0.003 0.000 1.007 62 E CA 1.138 57.540 56.400 0.003 0.000 0.809 62 E CB -0.063 29.639 29.700 0.003 0.000 0.749 62 E HN 0.322 nan 8.360 nan 0.000 0.450 63 E N -0.228 119.974 120.200 0.003 0.000 2.461 63 E HA 0.014 4.364 4.350 0.000 0.000 0.196 63 E C 0.701 177.303 176.600 0.003 0.000 1.129 63 E CA 0.571 56.973 56.400 0.003 0.000 0.902 63 E CB -0.085 29.617 29.700 0.004 0.000 0.963 63 E HN 0.417 nan 8.360 nan 0.000 0.503 64 G N 2.203 111.005 108.800 0.002 0.000 2.323 64 G HA2 -0.299 3.661 3.960 0.000 0.000 0.292 64 G HA3 -0.299 3.661 3.960 0.000 0.000 0.292 64 G C -0.445 174.456 174.900 0.002 0.000 1.040 64 G CA 0.828 45.929 45.100 0.002 0.000 0.942 64 G HN 0.425 nan 8.290 nan 0.000 0.506 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000