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 2ic9_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLKEVQDNIT LHEQRLVTTR QKLKDAERAV ELDPDDVNKS TLQSRRAAVS DATA SEQUENCE ALETKLGELK RELADLIAAQ K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.000 3 T C 0.000 174.700 174.700 -0.000 0.000 0.000 3 T CA 0.000 62.101 62.100 0.001 0.000 0.000 3 T CB 0.000 68.868 68.868 0.000 0.000 0.000 4 L N 1.932 123.155 121.223 -0.000 0.000 1.991 4 L HA -0.142 4.198 4.340 -0.001 0.000 0.221 4 L C 2.249 179.120 176.870 0.001 0.000 1.079 4 L CA 2.323 57.162 54.840 -0.001 0.000 0.778 4 L CB -0.535 41.524 42.059 -0.000 0.000 0.893 4 L HN 0.194 nan 8.230 nan 0.000 0.437 5 K N 0.166 120.567 120.400 0.002 0.000 2.155 5 K HA -0.151 4.168 4.320 -0.001 0.000 0.203 5 K C 1.927 178.531 176.600 0.007 0.000 1.052 5 K CA 1.199 57.488 56.287 0.004 0.000 0.948 5 K CB 0.001 32.504 32.500 0.005 0.000 0.728 5 K HN 0.410 nan 8.250 nan 0.000 0.448 6 E N -0.688 119.515 120.200 0.006 0.000 2.150 6 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 6 E C 1.797 178.403 176.600 0.010 0.000 0.985 6 E CA 1.112 57.518 56.400 0.010 0.000 0.814 6 E CB 0.071 29.776 29.700 0.009 0.000 0.752 6 E HN 0.009 nan 8.360 nan 0.000 0.466 7 V N 1.215 121.130 119.914 0.003 0.000 2.307 7 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 7 V C 2.393 178.488 176.094 0.002 0.000 1.045 7 V CA 1.534 63.832 62.300 -0.003 0.000 1.024 7 V CB -0.442 31.374 31.823 -0.011 0.000 0.651 7 V HN 0.223 nan 8.190 nan 0.000 0.449 8 Q N 0.027 119.829 119.800 0.004 0.000 2.124 8 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 8 Q C 1.865 177.876 176.000 0.017 0.000 0.977 8 Q CA 1.814 57.621 55.803 0.008 0.000 0.850 8 Q CB -0.461 28.281 28.738 0.006 0.000 0.901 8 Q HN 0.654 nan 8.270 nan 0.000 0.429 9 D N -0.891 119.520 120.400 0.019 0.000 2.234 9 D HA -0.047 4.593 4.640 -0.001 0.000 0.205 9 D C 1.429 177.757 176.300 0.047 0.000 0.962 9 D CA 0.430 54.446 54.000 0.027 0.000 0.855 9 D CB -0.242 40.571 40.800 0.021 0.000 0.951 9 D HN 0.364 nan 8.370 nan 0.000 0.500 10 N N -0.069 118.661 118.700 0.050 0.000 2.244 10 N HA -0.073 4.667 4.740 -0.001 0.000 0.183 10 N C 1.717 177.307 175.510 0.132 0.000 1.016 10 N CA 0.269 53.377 53.050 0.096 0.000 0.866 10 N CB 0.212 38.730 38.487 0.050 0.000 0.980 10 N HN 0.056 nan 8.380 nan 0.000 0.430 11 I N 0.991 121.595 120.570 0.057 0.000 2.036 11 I HA -0.350 3.819 4.170 -0.001 0.000 0.231 11 I C 1.995 178.173 176.117 0.100 0.000 1.044 11 I CA 1.666 62.995 61.300 0.048 0.000 1.315 11 I CB -0.959 37.049 38.000 0.014 0.000 1.051 11 I HN 0.268 nan 8.210 nan 0.000 0.391 12 T N 1.410 116.003 114.554 0.064 0.000 2.327 12 T HA -0.359 3.990 4.350 -0.001 0.000 0.205 12 T C 1.670 176.404 174.700 0.056 0.000 1.544 12 T CA 2.153 64.285 62.100 0.053 0.000 1.023 12 T CB -1.143 67.748 68.868 0.039 0.000 0.802 12 T HN 0.134 nan 8.240 nan 0.000 0.450 13 L N 1.106 122.367 121.223 0.064 0.000 2.081 13 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 13 L C 2.381 179.222 176.870 -0.049 0.000 1.080 13 L CA 1.911 56.756 54.840 0.010 0.000 0.754 13 L CB -1.362 40.712 42.059 0.024 0.000 0.893 13 L HN 0.479 nan 8.230 nan 0.000 0.433 14 H N -0.771 118.299 119.070 -0.000 0.000 2.372 14 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 14 H C 2.026 177.354 175.328 -0.000 0.000 1.065 14 H CA 1.282 57.330 56.048 -0.000 0.000 1.364 14 H CB 0.122 29.884 29.762 -0.000 0.000 1.406 14 H HN 0.374 nan 8.280 nan 0.000 0.521 15 E N 0.386 120.655 120.200 0.115 0.000 2.418 15 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 15 E C 1.692 178.307 176.600 0.026 0.000 1.026 15 E CA 0.387 56.823 56.400 0.060 0.000 0.862 15 E CB 0.142 29.869 29.700 0.045 0.000 0.799 15 E HN 0.487 nan 8.360 nan 0.000 0.518 16 Q N 1.006 120.812 119.800 0.011 0.000 1.990 16 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 16 Q C 1.937 177.924 176.000 -0.022 0.000 0.980 16 Q CA 1.282 57.079 55.803 -0.010 0.000 0.832 16 Q CB 0.081 28.806 28.738 -0.021 0.000 0.897 16 Q HN 0.101 nan 8.270 nan 0.000 0.427 17 R N -0.215 120.256 120.500 -0.049 0.000 2.261 17 R HA -0.159 4.181 4.340 -0.001 0.000 0.236 17 R C 1.968 178.257 176.300 -0.019 0.000 1.141 17 R CA 0.930 56.998 56.100 -0.054 0.000 1.001 17 R CB -0.314 29.917 30.300 -0.115 0.000 0.866 17 R HN 0.216 nan 8.270 nan 0.000 0.468 18 L N -0.405 120.819 121.223 0.002 0.000 2.162 18 L HA 0.007 4.346 4.340 -0.001 0.000 0.205 18 L C 1.927 178.802 176.870 0.007 0.000 1.086 18 L CA 1.239 56.087 54.840 0.013 0.000 0.778 18 L CB 0.008 42.083 42.059 0.027 0.000 0.928 18 L HN -0.094 nan 8.230 nan 0.000 0.446 19 V N -0.771 119.146 119.914 0.005 0.000 2.951 19 V HA -0.143 3.976 4.120 -0.001 0.000 0.255 19 V C 2.594 178.688 176.094 0.000 0.000 1.088 19 V CA 1.533 63.835 62.300 0.004 0.000 1.109 19 V CB -0.184 31.642 31.823 0.005 0.000 0.724 19 V HN 0.796 nan 8.190 nan 0.000 0.471 20 T N -2.449 112.103 114.554 -0.003 0.000 2.614 20 T HA -0.242 4.108 4.350 -0.001 0.000 0.263 20 T C 1.886 176.584 174.700 -0.004 0.000 1.055 20 T CA 2.321 64.418 62.100 -0.005 0.000 1.162 20 T CB -0.951 67.912 68.868 -0.009 0.000 0.863 20 T HN 0.396 nan 8.240 nan 0.000 0.414 21 T N 1.462 116.013 114.554 -0.004 0.000 2.653 21 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 21 T C 2.165 176.865 174.700 0.001 0.000 1.037 21 T CA 2.122 64.221 62.100 -0.002 0.000 1.159 21 T CB -0.472 68.395 68.868 -0.000 0.000 0.859 21 T HN 0.418 nan 8.240 nan 0.000 0.449 22 R N 0.329 120.830 120.500 0.002 0.000 2.159 22 R HA -0.098 4.241 4.340 -0.001 0.000 0.237 22 R C 2.591 178.892 176.300 0.002 0.000 1.131 22 R CA 1.256 57.358 56.100 0.003 0.000 0.982 22 R CB -0.162 30.140 30.300 0.004 0.000 0.868 22 R HN 0.297 nan 8.270 nan 0.000 0.453 23 Q N 0.761 120.561 119.800 0.000 0.000 2.137 23 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 23 Q C 1.318 177.318 176.000 -0.001 0.000 0.960 23 Q CA 1.583 57.386 55.803 -0.000 0.000 0.847 23 Q CB 0.234 28.971 28.738 -0.001 0.000 0.915 23 Q HN 0.135 nan 8.270 nan 0.000 0.448 24 K N -0.192 120.207 120.400 -0.001 0.000 2.097 24 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 24 K C 1.937 178.537 176.600 -0.000 0.000 1.050 24 K CA 1.004 57.290 56.287 -0.001 0.000 0.938 24 K CB -0.264 32.235 32.500 -0.002 0.000 0.718 24 K HN 0.190 nan 8.250 nan 0.000 0.442 25 L N 2.195 123.419 121.223 0.000 0.000 1.989 25 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 25 L C 2.077 178.948 176.870 0.001 0.000 1.071 25 L CA 1.913 56.753 54.840 0.001 0.000 0.749 25 L CB -0.391 41.669 42.059 0.002 0.000 0.890 25 L HN -0.001 nan 8.230 nan 0.000 0.431 26 K N -0.870 119.531 120.400 0.001 0.000 2.097 26 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 26 K C 1.744 178.344 176.600 0.000 0.000 1.049 26 K CA 1.504 57.791 56.287 0.001 0.000 0.933 26 K CB -0.124 32.377 32.500 0.001 0.000 0.717 26 K HN 0.389 nan 8.250 nan 0.000 0.442 27 D N 0.130 120.530 120.400 -0.000 0.000 2.149 27 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 27 D C 1.614 177.914 176.300 -0.000 0.000 0.990 27 D CA 1.290 55.289 54.000 -0.000 0.000 0.839 27 D CB -0.063 40.737 40.800 -0.001 0.000 0.948 27 D HN 0.264 nan 8.370 nan 0.000 0.460 28 A N 0.658 123.478 122.820 0.000 0.000 1.930 28 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 28 A C 2.010 179.594 177.584 0.000 0.000 1.176 28 A CA 0.940 52.977 52.037 0.000 0.000 0.632 28 A CB -0.323 18.678 19.000 0.000 0.000 0.819 28 A HN 0.154 nan 8.150 nan 0.000 0.445 29 E N -0.448 119.752 120.200 0.001 0.000 2.077 29 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 29 E C 2.257 178.858 176.600 0.001 0.000 0.989 29 E CA 1.239 57.639 56.400 0.001 0.000 0.800 29 E CB -0.181 29.519 29.700 0.001 0.000 0.746 29 E HN 0.588 nan 8.360 nan 0.000 0.452 30 R N 0.804 121.304 120.500 0.000 0.000 2.073 30 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 30 R C 2.351 178.651 176.300 0.000 0.000 1.134 30 R CA 1.285 57.386 56.100 0.000 0.000 0.952 30 R CB -0.247 30.053 30.300 0.000 0.000 0.850 30 R HN 0.147 nan 8.270 nan 0.000 0.433 31 A N 0.157 122.977 122.820 0.000 0.000 1.903 31 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 31 A C 2.257 179.841 177.584 0.000 0.000 1.191 31 A CA 2.023 54.060 52.037 0.000 0.000 0.638 31 A CB -0.759 18.241 19.000 -0.000 0.000 0.823 31 A HN 0.255 nan 8.150 nan 0.000 0.451 32 V N -0.243 119.671 119.914 0.000 0.000 2.379 32 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 32 V C 2.558 178.652 176.094 0.000 0.000 1.044 32 V CA 2.307 64.607 62.300 0.000 0.000 1.036 32 V CB -0.646 31.177 31.823 0.001 0.000 0.664 32 V HN 0.755 nan 8.190 nan 0.000 0.453 33 E N 0.697 120.897 120.200 0.000 0.000 2.070 33 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 33 E C 2.019 178.620 176.600 0.000 0.000 1.004 33 E CA 1.858 58.258 56.400 0.000 0.000 0.805 33 E CB -0.396 29.304 29.700 0.000 0.000 0.744 33 E HN 0.552 nan 8.360 nan 0.000 0.451 34 L N -0.737 120.486 121.223 0.000 0.000 2.072 34 L HA 0.012 4.351 4.340 -0.001 0.000 0.205 34 L C 0.437 177.307 176.870 0.000 0.000 1.079 34 L CA 0.945 55.785 54.840 0.000 0.000 0.752 34 L CB 0.079 42.138 42.059 0.000 0.000 0.906 34 L HN 0.142 nan 8.230 nan 0.000 0.436 35 D N -0.659 119.741 120.400 0.000 0.000 2.365 35 D HA 0.159 4.799 4.640 -0.001 0.000 0.235 35 D C -2.489 173.811 176.300 0.000 0.000 1.368 35 D CA -1.664 52.336 54.000 0.000 0.000 1.001 35 D CB 1.575 42.375 40.800 0.000 0.000 1.364 35 D HN -0.182 nan 8.370 nan 0.000 0.577 36 P HA 0.148 nan 4.420 nan 0.000 0.226 36 P C -0.466 176.834 177.300 0.000 0.000 1.783 36 P CA -0.273 62.827 63.100 0.000 0.000 0.980 36 P CB -0.196 31.504 31.700 0.000 0.000 1.967 37 D N -0.800 119.600 120.400 0.000 0.000 2.451 37 D HA 0.059 4.698 4.640 -0.001 0.000 0.259 37 D C 0.748 177.048 176.300 0.000 0.000 1.201 37 D CA -0.435 53.565 54.000 0.000 0.000 1.028 37 D CB 0.331 41.132 40.800 0.000 0.000 1.095 37 D HN -0.229 nan 8.370 nan 0.000 0.539 38 D N -0.608 119.792 120.400 0.000 0.000 2.123 38 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 38 D C 2.026 178.326 176.300 0.000 0.000 0.992 38 D CA 0.980 54.980 54.000 0.000 0.000 0.833 38 D CB -0.285 40.516 40.800 0.000 0.000 0.954 38 D HN 0.229 nan 8.370 nan 0.000 0.455 39 V N 1.264 121.178 119.914 0.000 0.000 2.515 39 V HA -0.169 3.951 4.120 -0.001 0.000 0.250 39 V C 1.936 178.030 176.094 0.000 0.000 1.058 39 V CA 1.289 63.589 62.300 0.000 0.000 1.064 39 V CB -0.347 31.476 31.823 0.000 0.000 0.675 39 V HN 0.152 nan 8.190 nan 0.000 0.461 40 N N 0.274 118.974 118.700 0.000 0.000 2.250 40 N HA -0.074 4.666 4.740 -0.001 0.000 0.181 40 N C 1.810 177.321 175.510 0.000 0.000 1.017 40 N CA 1.002 54.053 53.050 0.000 0.000 0.866 40 N CB -0.193 38.294 38.487 0.000 0.000 0.985 40 N HN 0.487 nan 8.380 nan 0.000 0.429 41 K N 0.223 120.623 120.400 0.000 0.000 2.147 41 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 41 K C 2.099 178.699 176.600 0.001 0.000 1.049 41 K CA 0.792 57.079 56.287 0.001 0.000 0.936 41 K CB -0.125 32.376 32.500 0.001 0.000 0.722 41 K HN 0.007 nan 8.250 nan 0.000 0.446 42 S N 0.456 116.157 115.700 0.001 0.000 2.343 42 S HA -0.151 4.319 4.470 -0.001 0.000 0.219 42 S C 1.887 176.488 174.600 0.001 0.000 1.033 42 S CA 1.929 60.129 58.200 0.001 0.000 1.014 42 S CB -0.423 62.777 63.200 0.001 0.000 0.915 42 S HN 0.289 nan 8.310 nan 0.000 0.435 43 T N 3.073 117.627 114.554 0.001 0.000 2.649 43 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 43 T C 1.672 176.372 174.700 0.001 0.000 1.036 43 T CA 1.710 63.810 62.100 0.000 0.000 1.157 43 T CB -0.702 68.166 68.868 0.000 0.000 0.861 43 T HN 0.299 nan 8.240 nan 0.000 0.445 44 L N 1.254 122.477 121.223 0.001 0.000 1.994 44 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 44 L C 2.652 179.523 176.870 0.002 0.000 1.071 44 L CA 2.031 56.872 54.840 0.001 0.000 0.745 44 L CB -1.126 40.934 42.059 0.001 0.000 0.892 44 L HN 0.338 nan 8.230 nan 0.000 0.431 45 Q N -0.875 118.926 119.800 0.002 0.000 2.062 45 Q HA -0.258 4.081 4.340 -0.001 0.000 0.209 45 Q C 2.050 178.051 176.000 0.002 0.000 0.996 45 Q CA 2.801 58.605 55.803 0.002 0.000 0.859 45 Q CB -0.220 28.519 28.738 0.002 0.000 0.920 45 Q HN 0.622 nan 8.270 nan 0.000 0.415 46 S N 0.323 116.024 115.700 0.002 0.000 2.399 46 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 46 S C 1.802 176.403 174.600 0.002 0.000 1.022 46 S CA 0.974 59.175 58.200 0.002 0.000 0.983 46 S CB -0.125 63.076 63.200 0.001 0.000 0.803 46 S HN 0.348 nan 8.310 nan 0.000 0.480 47 R N 1.291 121.793 120.500 0.002 0.000 2.115 47 R HA 0.162 4.502 4.340 -0.001 0.000 0.226 47 R C 2.291 178.593 176.300 0.003 0.000 1.100 47 R CA 0.697 56.798 56.100 0.002 0.000 0.980 47 R CB -0.404 29.897 30.300 0.001 0.000 0.875 47 R HN 0.429 nan 8.270 nan 0.000 0.445 48 R N 0.567 121.069 120.500 0.003 0.000 2.066 48 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 48 R C 2.371 178.675 176.300 0.006 0.000 1.131 48 R CA 1.288 57.391 56.100 0.004 0.000 0.955 48 R CB -0.546 29.756 30.300 0.004 0.000 0.851 48 R HN 0.152 nan 8.270 nan 0.000 0.432 49 A N 1.687 124.511 122.820 0.005 0.000 1.896 49 A HA -0.294 4.025 4.320 -0.001 0.000 0.220 49 A C 2.417 180.006 177.584 0.008 0.000 1.206 49 A CA 2.315 54.356 52.037 0.006 0.000 0.647 49 A CB -0.988 18.015 19.000 0.005 0.000 0.828 49 A HN 0.459 nan 8.150 nan 0.000 0.455 50 A N -1.232 121.592 122.820 0.007 0.000 1.969 50 A HA 0.075 4.395 4.320 -0.001 0.000 0.218 50 A C 2.249 179.840 177.584 0.012 0.000 1.169 50 A CA 1.713 53.755 52.037 0.009 0.000 0.635 50 A CB -0.799 18.204 19.000 0.005 0.000 0.810 50 A HN 0.434 nan 8.150 nan 0.000 0.445 51 V N -0.589 119.331 119.914 0.010 0.000 2.307 51 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 51 V C 2.841 178.944 176.094 0.015 0.000 1.045 51 V CA 2.299 64.606 62.300 0.012 0.000 1.024 51 V CB -0.586 31.242 31.823 0.009 0.000 0.651 51 V HN 0.672 nan 8.190 nan 0.000 0.449 52 S N -0.217 115.491 115.700 0.012 0.000 2.368 52 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 52 S C 2.162 176.772 174.600 0.016 0.000 1.030 52 S CA 1.623 59.830 58.200 0.012 0.000 0.999 52 S CB -0.351 62.855 63.200 0.009 0.000 0.844 52 S HN 0.600 nan 8.310 nan 0.000 0.459 53 A N 1.685 124.516 122.820 0.018 0.000 1.892 53 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 53 A C 2.274 179.881 177.584 0.039 0.000 1.188 53 A CA 1.670 53.722 52.037 0.025 0.000 0.631 53 A CB -0.977 18.038 19.000 0.024 0.000 0.822 53 A HN 0.585 nan 8.150 nan 0.000 0.447 54 L N -0.956 120.296 121.223 0.048 0.000 2.046 54 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 54 L C 2.717 179.621 176.870 0.057 0.000 1.077 54 L CA 1.800 56.685 54.840 0.074 0.000 0.747 54 L CB -0.562 41.532 42.059 0.058 0.000 0.896 54 L HN 0.530 nan 8.230 nan 0.000 0.432 55 E N -0.669 119.552 120.200 0.034 0.000 2.031 55 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 55 E C 2.032 178.639 176.600 0.013 0.000 0.994 55 E CA 1.792 58.205 56.400 0.022 0.000 0.800 55 E CB -0.117 29.592 29.700 0.015 0.000 0.752 55 E HN 0.429 nan 8.360 nan 0.000 0.447 56 T N 1.315 115.876 114.554 0.011 0.000 2.620 56 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 56 T C 1.850 176.545 174.700 -0.009 0.000 1.044 56 T CA 1.980 64.081 62.100 0.002 0.000 1.161 56 T CB -0.247 68.624 68.868 0.005 0.000 0.862 56 T HN -0.022 nan 8.240 nan 0.000 0.438 57 K N 0.899 121.298 120.400 -0.003 0.000 2.044 57 K HA 0.026 4.345 4.320 -0.001 0.000 0.210 57 K C 2.120 178.667 176.600 -0.089 0.000 1.049 57 K CA 1.297 57.557 56.287 -0.045 0.000 0.927 57 K CB -0.802 31.695 32.500 -0.006 0.000 0.713 57 K HN 0.322 nan 8.250 nan 0.000 0.443 58 L N -0.700 120.502 121.223 -0.036 0.000 2.083 58 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 58 L C 2.295 179.142 176.870 -0.038 0.000 1.083 58 L CA 1.402 56.219 54.840 -0.038 0.000 0.752 58 L CB -0.812 41.252 42.059 0.008 0.000 0.899 58 L HN 0.473 nan 8.230 nan 0.000 0.433 59 G N -0.453 108.332 108.800 -0.026 0.000 2.459 59 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 59 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 59 G C 1.342 176.223 174.900 -0.032 0.000 1.183 59 G CA 0.796 45.883 45.100 -0.022 0.000 0.776 59 G HN 0.377 nan 8.290 nan 0.000 0.552 60 E N 0.065 120.240 120.200 -0.042 0.000 2.033 60 E HA -0.138 4.211 4.350 -0.001 0.000 0.199 60 E C 2.612 179.176 176.600 -0.059 0.000 1.011 60 E CA 1.202 57.572 56.400 -0.049 0.000 0.815 60 E CB -0.287 29.379 29.700 -0.057 0.000 0.755 60 E HN 0.430 nan 8.360 nan 0.000 0.451 61 L N 0.676 121.846 121.223 -0.088 0.000 2.083 61 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 61 L C 2.336 179.176 176.870 -0.050 0.000 1.083 61 L CA 1.260 56.050 54.840 -0.084 0.000 0.752 61 L CB -0.386 41.597 42.059 -0.126 0.000 0.899 61 L HN 0.034 nan 8.230 nan 0.000 0.433 62 K N -0.174 120.202 120.400 -0.041 0.000 2.097 62 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 62 K C 2.295 178.883 176.600 -0.020 0.000 1.050 62 K CA 1.067 57.340 56.287 -0.024 0.000 0.938 62 K CB -0.126 32.363 32.500 -0.017 0.000 0.718 62 K HN 0.157 nan 8.250 nan 0.000 0.442 63 R N 1.523 122.010 120.500 -0.022 0.000 2.066 63 R HA -0.171 4.168 4.340 -0.001 0.000 0.232 63 R C 2.252 178.541 176.300 -0.018 0.000 1.131 63 R CA 1.713 57.802 56.100 -0.018 0.000 0.955 63 R CB -0.041 30.248 30.300 -0.018 0.000 0.851 63 R HN 0.221 nan 8.270 nan 0.000 0.432 64 E N 0.147 120.332 120.200 -0.024 0.000 2.065 64 E HA -0.267 4.083 4.350 -0.001 0.000 0.201 64 E C 1.880 178.470 176.600 -0.017 0.000 1.016 64 E CA 1.640 58.027 56.400 -0.022 0.000 0.818 64 E CB -0.151 29.532 29.700 -0.029 0.000 0.749 64 E HN 0.248 nan 8.360 nan 0.000 0.453 65 L N 0.907 122.119 121.223 -0.018 0.000 2.017 65 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 65 L C 2.327 179.191 176.870 -0.010 0.000 1.073 65 L CA 2.366 57.199 54.840 -0.013 0.000 0.745 65 L CB -1.102 40.950 42.059 -0.012 0.000 0.894 65 L HN 0.227 nan 8.230 nan 0.000 0.432 66 A N -0.976 121.838 122.820 -0.010 0.000 1.933 66 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 66 A C 1.963 179.543 177.584 -0.007 0.000 1.175 66 A CA 1.736 53.768 52.037 -0.008 0.000 0.628 66 A CB -0.750 18.246 19.000 -0.008 0.000 0.814 66 A HN 0.521 nan 8.150 nan 0.000 0.444 67 D N 0.064 120.458 120.400 -0.008 0.000 2.097 67 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 67 D C 1.926 178.223 176.300 -0.006 0.000 0.989 67 D CA 1.008 55.004 54.000 -0.007 0.000 0.827 67 D CB -0.412 40.383 40.800 -0.009 0.000 0.966 67 D HN 0.418 nan 8.370 nan 0.000 0.456 68 L N 0.451 121.670 121.223 -0.007 0.000 2.042 68 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 68 L C 2.493 179.360 176.870 -0.004 0.000 1.076 68 L CA 0.808 55.644 54.840 -0.006 0.000 0.749 68 L CB -0.278 41.777 42.059 -0.006 0.000 0.893 68 L HN 0.045 nan 8.230 nan 0.000 0.432 69 I N -0.494 120.074 120.570 -0.004 0.000 2.163 69 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 69 I C 2.754 178.870 176.117 -0.003 0.000 1.085 69 I CA 1.349 62.647 61.300 -0.003 0.000 1.347 69 I CB -0.508 37.489 38.000 -0.003 0.000 1.044 69 I HN 0.238 nan 8.210 nan 0.000 0.408 70 A N 0.691 123.509 122.820 -0.004 0.000 1.902 70 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 70 A C 2.520 180.103 177.584 -0.003 0.000 1.181 70 A CA 1.870 53.905 52.037 -0.003 0.000 0.623 70 A CB -0.937 18.061 19.000 -0.004 0.000 0.818 70 A HN 0.442 nan 8.150 nan 0.000 0.443 71 A N 0.809 123.627 122.820 -0.003 0.000 1.849 71 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 71 A C 1.521 179.103 177.584 -0.002 0.000 1.225 71 A CA 1.627 53.662 52.037 -0.003 0.000 0.653 71 A CB -1.279 17.719 19.000 -0.003 0.000 0.844 71 A HN 0.835 nan 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