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 1kc8_1_W 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 0.000 174.524 174.700 -0.294 0.000 1.109 1 T CA 0.000 61.947 62.100 -0.254 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 2 V N 2.093 121.943 119.914 -0.107 0.000 2.636 2 V HA 0.106 4.226 4.120 0.000 0.000 0.258 2 V C 1.209 177.300 176.094 -0.005 0.000 1.092 2 V CA 1.794 64.082 62.300 -0.020 0.000 1.110 2 V CB -0.801 31.019 31.823 -0.004 0.000 0.685 2 V HN 0.533 nan 8.190 nan 0.000 0.481 3 L N 0.280 121.447 121.223 -0.093 0.000 2.353 3 L HA 0.557 4.897 4.340 0.000 0.000 0.270 3 L C -0.372 176.433 176.870 -0.108 0.000 1.003 3 L CA -0.595 54.224 54.840 -0.035 0.000 0.862 3 L CB 0.814 42.860 42.059 -0.022 0.000 1.221 3 L HN 0.201 nan 8.230 nan 0.000 0.430 4 H N 2.021 121.091 119.070 -0.000 0.000 2.508 4 H HA 0.325 4.881 4.556 -0.000 0.000 0.358 4 H C 1.225 176.553 175.328 -0.000 0.000 1.212 4 H CA -0.223 55.825 56.048 -0.000 0.000 1.356 4 H CB 1.133 30.895 29.762 -0.000 0.000 1.525 4 H HN 0.364 nan 8.280 nan 0.000 0.578 5 V N 0.822 120.814 119.914 0.129 0.000 2.343 5 V HA -0.275 3.845 4.120 0.000 0.000 0.247 5 V C 2.070 178.201 176.094 0.061 0.000 1.051 5 V CA 1.836 64.177 62.300 0.068 0.000 1.036 5 V CB -0.551 31.303 31.823 0.050 0.000 0.654 5 V HN 0.723 nan 8.190 nan 0.000 0.451 6 Q N -0.001 119.840 119.800 0.070 0.000 2.030 6 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 6 Q C 2.275 178.296 176.000 0.034 0.000 0.986 6 Q CA 2.138 57.964 55.803 0.037 0.000 0.843 6 Q CB -0.325 28.422 28.738 0.016 0.000 0.904 6 Q HN 0.738 nan 8.270 nan 0.000 0.420 7 E N 0.517 120.747 120.200 0.051 0.000 2.171 7 E HA -0.198 4.152 4.350 0.000 0.000 0.197 7 E C 1.989 178.609 176.600 0.034 0.000 0.997 7 E CA 1.027 57.452 56.400 0.043 0.000 0.810 7 E CB -0.257 29.484 29.700 0.067 0.000 0.738 7 E HN 0.430 nan 8.360 nan 0.000 0.467 8 I N 0.664 121.256 120.570 0.036 0.000 2.286 8 I HA -0.208 3.962 4.170 0.000 0.000 0.245 8 I C 2.488 178.616 176.117 0.018 0.000 1.104 8 I CA 0.981 62.295 61.300 0.024 0.000 1.397 8 I CB -0.191 37.822 38.000 0.021 0.000 1.072 8 I HN -0.010 nan 8.210 nan 0.000 0.417 9 R N 0.564 121.075 120.500 0.019 0.000 2.148 9 R HA -0.114 4.226 4.340 0.000 0.000 0.223 9 R C 1.202 177.508 176.300 0.011 0.000 1.088 9 R CA 0.943 57.051 56.100 0.013 0.000 0.985 9 R CB -0.109 30.199 30.300 0.014 0.000 0.880 9 R HN 0.299 nan 8.270 nan 0.000 0.451 10 D N -0.131 120.276 120.400 0.012 0.000 2.349 10 D HA 0.017 4.657 4.640 0.000 0.000 0.224 10 D C 0.442 176.747 176.300 0.008 0.000 1.029 10 D CA 0.675 54.680 54.000 0.009 0.000 0.879 10 D CB 0.236 41.041 40.800 0.008 0.000 0.906 10 D HN 0.188 nan 8.370 nan 0.000 0.528 11 M N -0.395 119.211 119.600 0.010 0.000 2.283 11 M HA 0.137 4.617 4.480 0.000 0.000 0.314 11 M C 0.770 177.074 176.300 0.006 0.000 1.153 11 M CA -0.086 55.219 55.300 0.008 0.000 1.084 11 M CB 1.546 34.151 32.600 0.009 0.000 1.468 11 M HN -0.272 nan 8.290 nan 0.000 0.474 12 T N 0.331 114.888 114.554 0.005 0.000 2.918 12 T HA 0.273 4.623 4.350 0.000 0.000 0.283 12 T C -1.924 172.778 174.700 0.004 0.000 1.001 12 T CA -2.019 60.083 62.100 0.004 0.000 1.041 12 T CB 1.059 69.929 68.868 0.003 0.000 1.028 12 T HN 0.342 nan 8.240 nan 0.000 0.511 13 P HA -0.134 nan 4.420 nan 0.000 0.218 13 P C 1.037 178.338 177.300 0.003 0.000 1.152 13 P CA 1.467 64.569 63.100 0.003 0.000 0.857 13 P CB 0.029 31.730 31.700 0.003 0.000 0.787 14 A N -0.648 122.174 122.820 0.003 0.000 2.014 14 A HA -0.169 4.151 4.320 0.000 0.000 0.218 14 A C 2.016 179.602 177.584 0.003 0.000 1.163 14 A CA 1.331 53.370 52.037 0.002 0.000 0.652 14 A CB -0.868 18.133 19.000 0.002 0.000 0.808 14 A HN 0.212 nan 8.150 nan 0.000 0.449 15 E N -0.537 119.665 120.200 0.004 0.000 2.230 15 E HA -0.066 4.284 4.350 0.000 0.000 0.192 15 E C 2.176 178.778 176.600 0.005 0.000 0.987 15 E CA 0.436 56.838 56.400 0.004 0.000 0.841 15 E CB -0.036 29.667 29.700 0.005 0.000 0.783 15 E HN 0.541 nan 8.360 nan 0.000 0.481 16 R N 0.961 121.464 120.500 0.004 0.000 2.073 16 R HA -0.064 4.276 4.340 0.000 0.000 0.229 16 R C 2.095 178.397 176.300 0.003 0.000 1.120 16 R CA 1.043 57.146 56.100 0.004 0.000 0.967 16 R CB -0.060 30.242 30.300 0.004 0.000 0.862 16 R HN 0.179 nan 8.270 nan 0.000 0.436 17 E N 0.727 120.929 120.200 0.002 0.000 2.077 17 E HA -0.156 4.194 4.350 0.000 0.000 0.193 17 E C 2.041 178.642 176.600 0.002 0.000 0.989 17 E CA 1.145 57.547 56.400 0.002 0.000 0.800 17 E CB -0.082 29.619 29.700 0.002 0.000 0.746 17 E HN 0.340 nan 8.360 nan 0.000 0.452 18 A N 1.391 124.212 122.820 0.002 0.000 1.930 18 A HA -0.208 4.112 4.320 0.000 0.000 0.217 18 A C 2.059 179.644 177.584 0.002 0.000 1.175 18 A CA 1.590 53.628 52.037 0.002 0.000 0.627 18 A CB -0.265 18.737 19.000 0.003 0.000 0.815 18 A HN 0.108 nan 8.150 nan 0.000 0.443 19 E N -0.381 119.821 120.200 0.003 0.000 2.107 19 E HA -0.095 4.255 4.350 0.000 0.000 0.191 19 E C 1.729 178.330 176.600 0.001 0.000 0.982 19 E CA 0.806 57.208 56.400 0.003 0.000 0.809 19 E CB -0.374 29.328 29.700 0.004 0.000 0.756 19 E HN 0.358 nan 8.360 nan 0.000 0.459 20 L N 1.212 122.435 121.223 0.001 0.000 1.955 20 L HA -0.164 4.176 4.340 0.000 0.000 0.213 20 L C 1.581 178.450 176.870 -0.001 0.000 1.072 20 L CA 2.230 57.069 54.840 -0.000 0.000 0.755 20 L CB -0.817 41.242 42.059 0.000 0.000 0.888 20 L HN 0.129 nan 8.230 nan 0.000 0.432 21 D N -0.528 119.872 120.400 -0.000 0.000 2.311 21 D HA -0.182 4.458 4.640 0.000 0.000 0.212 21 D C 1.607 177.907 176.300 -0.000 0.000 0.972 21 D CA 1.094 55.094 54.000 -0.000 0.000 0.887 21 D CB -0.006 40.794 40.800 0.000 0.000 0.915 21 D HN 0.519 nan 8.370 nan 0.000 0.497 22 D N 0.029 120.429 120.400 0.000 0.000 2.162 22 D HA 0.003 4.643 4.640 0.000 0.000 0.205 22 D C 2.452 178.751 176.300 -0.001 0.000 0.964 22 D CA 0.159 54.159 54.000 0.000 0.000 0.847 22 D CB 0.209 41.010 40.800 0.001 0.000 0.988 22 D HN 0.218 nan 8.370 nan 0.000 0.480 23 L N 1.013 122.235 121.223 -0.002 0.000 2.017 23 L HA -0.160 4.180 4.340 0.000 0.000 0.208 23 L C 2.487 179.355 176.870 -0.003 0.000 1.073 23 L CA 1.111 55.949 54.840 -0.003 0.000 0.745 23 L CB -0.272 41.784 42.059 -0.005 0.000 0.894 23 L HN -0.065 nan 8.230 nan 0.000 0.432 24 K N -0.506 119.892 120.400 -0.003 0.000 2.044 24 K HA -0.192 4.128 4.320 0.000 0.000 0.210 24 K C 2.062 178.661 176.600 -0.002 0.000 1.049 24 K CA 2.032 58.317 56.287 -0.003 0.000 0.927 24 K CB -0.412 32.087 32.500 -0.002 0.000 0.713 24 K HN 0.298 nan 8.250 nan 0.000 0.443 25 T N 0.876 115.429 114.554 -0.002 0.000 2.746 25 T HA -0.169 4.181 4.350 0.000 0.000 0.267 25 T C 1.752 176.451 174.700 -0.002 0.000 1.039 25 T CA 1.304 63.403 62.100 -0.001 0.000 1.142 25 T CB -0.100 68.767 68.868 -0.001 0.000 0.866 25 T HN 0.364 nan 8.240 nan 0.000 0.444 26 E N 0.279 120.478 120.200 -0.002 0.000 2.051 26 E HA -0.141 4.209 4.350 0.000 0.000 0.192 26 E C 2.148 178.746 176.600 -0.003 0.000 0.991 26 E CA 0.846 57.244 56.400 -0.002 0.000 0.799 26 E CB -0.162 29.536 29.700 -0.003 0.000 0.748 26 E HN 0.233 nan 8.360 nan 0.000 0.449 27 L N 0.904 122.125 121.223 -0.004 0.000 1.970 27 L HA -0.200 4.140 4.340 0.000 0.000 0.212 27 L C 2.389 179.257 176.870 -0.003 0.000 1.071 27 L CA 1.625 56.463 54.840 -0.004 0.000 0.751 27 L CB -0.883 41.173 42.059 -0.004 0.000 0.889 27 L HN 0.286 nan 8.230 nan 0.000 0.432 28 L N 0.154 121.375 121.223 -0.003 0.000 2.043 28 L HA -0.271 4.069 4.340 0.000 0.000 0.212 28 L C 2.213 179.082 176.870 -0.002 0.000 1.075 28 L CA 1.948 56.787 54.840 -0.002 0.000 0.752 28 L CB -1.013 41.045 42.059 -0.002 0.000 0.891 28 L HN 0.442 nan 8.230 nan 0.000 0.432 29 N N -0.368 118.331 118.700 -0.002 0.000 2.381 29 N HA -0.068 4.672 4.740 0.000 0.000 0.182 29 N C 1.740 177.249 175.510 -0.002 0.000 1.025 29 N CA 1.176 54.225 53.050 -0.002 0.000 0.888 29 N CB -0.237 38.249 38.487 -0.001 0.000 0.965 29 N HN 0.542 nan 8.380 nan 0.000 0.438 30 A N 1.614 124.432 122.820 -0.002 0.000 1.872 30 A HA -0.040 4.280 4.320 0.000 0.000 0.214 30 A C 2.244 179.826 177.584 -0.002 0.000 1.187 30 A CA 0.808 52.844 52.037 -0.003 0.000 0.614 30 A CB -0.319 18.679 19.000 -0.003 0.000 0.826 30 A HN 0.167 nan 8.150 nan 0.000 0.442 31 R N -0.290 120.209 120.500 -0.003 0.000 2.120 31 R HA -0.081 4.260 4.340 0.000 0.000 0.234 31 R C 2.404 178.703 176.300 -0.002 0.000 1.123 31 R CA 1.127 57.226 56.100 -0.002 0.000 0.975 31 R CB -0.446 29.853 30.300 -0.002 0.000 0.866 31 R HN 0.519 nan 8.270 nan 0.000 0.446 32 A N 0.659 123.478 122.820 -0.002 0.000 1.877 32 A HA -0.113 4.207 4.320 0.000 0.000 0.216 32 A C 2.329 179.912 177.584 -0.001 0.000 1.186 32 A CA 1.370 53.406 52.037 -0.001 0.000 0.620 32 A CB -0.564 18.435 19.000 -0.001 0.000 0.822 32 A HN 0.118 nan 8.150 nan 0.000 0.443 33 V N 0.061 119.974 119.914 -0.001 0.000 2.490 33 V HA -0.294 3.826 4.120 0.000 0.000 0.250 33 V C 2.676 178.770 176.094 -0.001 0.000 1.061 33 V CA 2.312 64.611 62.300 -0.001 0.000 1.064 33 V CB -0.713 31.109 31.823 -0.001 0.000 0.670 33 V HN 0.772 nan 8.190 nan 0.000 0.461 34 Q N -0.186 119.613 119.800 -0.002 0.000 2.096 34 Q HA -0.091 4.249 4.340 0.000 0.000 0.197 34 Q C 2.222 178.221 176.000 -0.002 0.000 0.964 34 Q CA 1.415 57.217 55.803 -0.002 0.000 0.838 34 Q CB -0.233 28.503 28.738 -0.002 0.000 0.906 34 Q HN 0.609 nan 8.270 nan 0.000 0.444 35 A N 0.300 123.119 122.820 -0.001 0.000 2.125 35 A HA 0.023 4.343 4.320 0.000 0.000 0.219 35 A C 1.762 179.345 177.584 -0.001 0.000 1.156 35 A CA 1.314 53.350 52.037 -0.001 0.000 0.671 35 A CB -0.373 18.627 19.000 -0.001 0.000 0.794 35 A HN 0.431 nan 8.150 nan 0.000 0.459 36 A N -1.381 121.438 122.820 -0.001 0.000 2.577 36 A HA 0.469 4.789 4.320 0.000 0.000 0.280 36 A C 1.538 179.121 177.584 -0.001 0.000 1.331 36 A CA 0.756 52.793 52.037 -0.001 0.000 0.935 36 A CB -1.178 17.822 19.000 -0.001 0.000 1.082 36 A HN 1.705 nan 8.150 nan 0.000 0.525 37 G N -0.583 108.216 108.800 -0.001 0.000 2.212 37 G HA2 -0.147 3.813 3.960 0.000 0.000 0.267 37 G HA3 -0.147 3.813 3.960 0.000 0.000 0.267 37 G C 0.768 175.667 174.900 -0.001 0.000 1.002 37 G CA 0.415 45.515 45.100 -0.001 0.000 0.729 37 G HN 1.506 nan 8.290 nan 0.000 0.517 38 G N -0.756 108.044 108.800 -0.001 0.000 2.313 38 G HA2 0.567 4.527 3.960 0.000 0.000 0.250 38 G HA3 0.567 4.527 3.960 0.000 0.000 0.250 38 G C 1.034 175.933 174.900 -0.001 0.000 1.281 38 G CA 0.505 45.604 45.100 -0.001 0.000 0.917 38 G HN 1.332 nan 8.290 nan 0.000 0.501 39 A N 4.519 127.339 122.820 -0.001 0.000 2.147 39 A HA 0.240 4.560 4.320 0.000 0.000 0.211 39 A C 0.187 177.770 177.584 -0.001 0.000 1.160 39 A CA 0.335 52.371 52.037 -0.001 0.000 0.781 39 A CB -0.215 18.785 19.000 -0.001 0.000 0.842 39 A HN 0.566 nan 8.150 nan 0.000 0.475 40 P HA -0.031 nan 4.420 nan 0.000 0.288 40 P C -0.185 177.115 177.300 -0.001 0.000 1.448 40 P CA 0.239 63.338 63.100 -0.001 0.000 0.764 40 P CB -0.552 31.147 31.700 -0.001 0.000 1.472 41 E N 1.005 121.204 120.200 -0.002 0.000 2.435 41 E HA 0.163 4.513 4.350 0.000 0.000 0.254 41 E C 0.472 177.071 176.600 -0.002 0.000 1.289 41 E CA -0.027 56.372 56.400 -0.002 0.000 0.983 41 E CB 0.183 29.881 29.700 -0.002 0.000 1.010 41 E HN 0.094 nan 8.360 nan 0.000 0.509 42 N N 0.487 119.185 118.700 -0.003 0.000 2.658 42 N HA 0.087 4.827 4.740 0.000 0.000 0.238 42 N C -2.418 173.090 175.510 -0.004 0.000 1.495 42 N CA -0.474 52.574 53.050 -0.003 0.000 0.883 42 N CB 0.978 39.463 38.487 -0.003 0.000 1.463 42 N HN 0.190 nan 8.380 nan 0.000 0.531 43 P HA -0.252 nan 4.420 nan 0.000 0.232 43 P C 1.530 178.826 177.300 -0.006 0.000 1.150 43 P CA 1.929 65.026 63.100 -0.005 0.000 0.911 43 P CB 0.131 31.829 31.700 -0.004 0.000 0.776 44 G N -1.424 107.372 108.800 -0.007 0.000 2.462 44 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 44 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 44 G C 1.654 176.547 174.900 -0.011 0.000 1.121 44 G CA 0.639 45.734 45.100 -0.009 0.000 0.758 44 G HN 0.296 nan 8.290 nan 0.000 0.559 45 R N -0.646 119.849 120.500 -0.010 0.000 2.090 45 R HA 0.257 4.597 4.340 0.000 0.000 0.219 45 R C 2.444 178.738 176.300 -0.011 0.000 1.100 45 R CA 0.412 56.505 56.100 -0.011 0.000 0.991 45 R CB -0.353 29.941 30.300 -0.009 0.000 0.893 45 R HN 0.405 nan 8.270 nan 0.000 0.443 46 I N 1.676 122.241 120.570 -0.008 0.000 2.530 46 I HA -0.314 3.856 4.170 0.000 0.000 0.257 46 I C 2.230 178.342 176.117 -0.009 0.000 1.179 46 I CA 1.457 62.752 61.300 -0.008 0.000 1.440 46 I CB 0.030 38.026 38.000 -0.006 0.000 1.087 46 I HN 0.093 nan 8.210 nan 0.000 0.440 47 K N 0.291 120.685 120.400 -0.010 0.000 2.098 47 K HA -0.126 4.194 4.320 0.000 0.000 0.203 47 K C 1.919 178.510 176.600 -0.015 0.000 1.051 47 K CA 0.782 57.062 56.287 -0.012 0.000 0.957 47 K CB 0.041 32.535 32.500 -0.011 0.000 0.738 47 K HN 0.213 nan 8.250 nan 0.000 0.447 48 E N 1.314 121.503 120.200 -0.018 0.000 2.072 48 E HA -0.160 4.190 4.350 0.000 0.000 0.191 48 E C 2.103 178.689 176.600 -0.023 0.000 0.985 48 E CA 0.797 57.182 56.400 -0.025 0.000 0.801 48 E CB -0.211 29.472 29.700 -0.029 0.000 0.750 48 E HN 0.346 nan 8.360 nan 0.000 0.452 49 L N 0.521 121.733 121.223 -0.017 0.000 2.081 49 L HA -0.233 4.107 4.340 0.000 0.000 0.212 49 L C 2.626 179.488 176.870 -0.013 0.000 1.080 49 L CA 1.360 56.191 54.840 -0.014 0.000 0.754 49 L CB -0.244 41.808 42.059 -0.010 0.000 0.893 49 L HN 0.087 nan 8.230 nan 0.000 0.433 50 R N -0.299 120.194 120.500 -0.013 0.000 2.075 50 R HA -0.127 4.213 4.340 0.000 0.000 0.232 50 R C 2.299 178.592 176.300 -0.013 0.000 1.126 50 R CA 1.070 57.164 56.100 -0.011 0.000 0.963 50 R CB -0.187 30.107 30.300 -0.010 0.000 0.858 50 R HN 0.328 nan 8.270 nan 0.000 0.435 51 K N 0.486 120.876 120.400 -0.017 0.000 2.097 51 K HA -0.041 4.279 4.320 0.000 0.000 0.205 51 K C 2.188 178.775 176.600 -0.021 0.000 1.050 51 K CA 1.202 57.477 56.287 -0.020 0.000 0.938 51 K CB -0.098 32.387 32.500 -0.025 0.000 0.718 51 K HN 0.129 nan 8.250 nan 0.000 0.442 52 A N 1.691 124.496 122.820 -0.024 0.000 1.877 52 A HA -0.152 4.168 4.320 0.000 0.000 0.216 52 A C 2.095 179.670 177.584 -0.015 0.000 1.186 52 A CA 1.285 53.308 52.037 -0.024 0.000 0.620 52 A CB -0.596 18.389 19.000 -0.025 0.000 0.822 52 A HN 0.172 nan 8.150 nan 0.000 0.443 53 I N -0.339 120.224 120.570 -0.012 0.000 2.286 53 I HA -0.282 3.888 4.170 0.000 0.000 0.248 53 I C 2.930 179.043 176.117 -0.007 0.000 1.115 53 I CA 0.988 62.283 61.300 -0.008 0.000 1.392 53 I CB -0.368 37.628 38.000 -0.007 0.000 1.065 53 I HN 0.388 nan 8.210 nan 0.000 0.418 54 A N 1.072 123.887 122.820 -0.008 0.000 1.873 54 A HA -0.172 4.148 4.320 0.000 0.000 0.215 54 A C 2.412 179.993 177.584 -0.006 0.000 1.186 54 A CA 1.219 53.252 52.037 -0.007 0.000 0.616 54 A CB -0.505 18.490 19.000 -0.008 0.000 0.823 54 A HN 0.287 nan 8.150 nan 0.000 0.442 55 R N -0.344 120.151 120.500 -0.008 0.000 2.080 55 R HA -0.133 4.207 4.340 0.000 0.000 0.236 55 R C 2.062 178.361 176.300 -0.002 0.000 1.137 55 R CA 1.767 57.863 56.100 -0.006 0.000 0.943 55 R CB -0.707 29.587 30.300 -0.009 0.000 0.846 55 R HN 0.575 nan 8.270 nan 0.000 0.431 56 I N 1.192 121.760 120.570 -0.002 0.000 2.127 56 I HA -0.322 3.848 4.170 0.000 0.000 0.241 56 I C 2.371 178.488 176.117 0.000 0.000 1.075 56 I CA 1.580 62.880 61.300 0.000 0.000 1.334 56 I CB -0.370 37.630 38.000 -0.000 0.000 1.040 56 I HN 0.180 nan 8.210 nan 0.000 0.405 57 K N 0.259 120.658 120.400 -0.001 0.000 2.063 57 K HA -0.169 4.151 4.320 0.000 0.000 0.208 57 K C 2.118 178.718 176.600 0.000 0.000 1.048 57 K CA 2.054 58.341 56.287 -0.001 0.000 0.928 57 K CB -0.368 32.131 32.500 -0.001 0.000 0.713 57 K HN 0.362 nan 8.250 nan 0.000 0.442 58 T N 1.929 116.483 114.554 -0.000 0.000 2.684 58 T HA -0.128 4.222 4.350 0.000 0.000 0.267 58 T C 1.860 176.561 174.700 0.002 0.000 1.036 58 T CA 1.174 63.275 62.100 0.001 0.000 1.148 58 T CB -0.122 68.747 68.868 0.000 0.000 0.863 58 T HN 0.062 nan 8.240 nan 0.000 0.436 59 I N 1.713 122.285 120.570 0.003 0.000 2.179 59 I HA -0.158 4.012 4.170 0.000 0.000 0.242 59 I C 2.582 178.701 176.117 0.004 0.000 1.088 59 I CA 1.405 62.708 61.300 0.004 0.000 1.357 59 I CB -1.490 36.514 38.000 0.006 0.000 1.051 59 I HN 0.394 nan 8.210 nan 0.000 0.409 60 Q N 0.515 120.317 119.800 0.003 0.000 2.152 60 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 60 Q C 2.295 178.296 176.000 0.002 0.000 0.985 60 Q CA 1.741 57.546 55.803 0.003 0.000 0.863 60 Q CB -0.451 28.288 28.738 0.002 0.000 0.904 60 Q HN 0.662 nan 8.270 nan 0.000 0.422 61 G N 0.931 109.732 108.800 0.002 0.000 2.394 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 61 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 61 G C 1.094 175.995 174.900 0.002 0.000 1.165 61 G CA 0.453 45.553 45.100 0.002 0.000 0.784 61 G HN 0.314 nan 8.290 nan 0.000 0.535 62 E N 0.626 120.827 120.200 0.003 0.000 2.077 62 E HA -0.109 4.241 4.350 0.000 0.000 0.193 62 E C 2.318 178.919 176.600 0.003 0.000 0.989 62 E CA 1.008 57.410 56.400 0.003 0.000 0.800 62 E CB -0.053 29.649 29.700 0.004 0.000 0.746 62 E HN 0.357 nan 8.360 nan 0.000 0.452 63 E N -0.459 119.742 120.200 0.003 0.000 2.274 63 E HA -0.052 4.298 4.350 0.000 0.000 0.194 63 E C 1.384 177.985 176.600 0.002 0.000 0.996 63 E CA 0.873 57.274 56.400 0.003 0.000 0.840 63 E CB 0.358 30.060 29.700 0.004 0.000 0.772 63 E HN 0.435 nan 8.360 nan 0.000 0.491 64 G N 1.467 110.268 108.800 0.002 0.000 2.144 64 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 64 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 64 G C -0.336 174.565 174.900 0.002 0.000 0.988 64 G CA 0.094 45.195 45.100 0.002 0.000 0.659 64 G HN 0.325 nan 8.290 nan 0.000 0.522 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