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 3nmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N -0.359 120.039 120.400 -0.003 0.000 2.326 2 D HA 0.459 5.100 4.640 0.001 0.000 0.248 2 D C 1.052 177.360 176.300 0.014 0.000 1.001 2 D CA -0.590 53.413 54.000 0.004 0.000 0.961 2 D CB 0.862 41.666 40.800 0.007 0.000 1.183 2 D HN 0.459 nan 8.370 nan 0.000 0.502 3 L N 0.174 121.415 121.223 0.030 0.000 1.990 3 L HA -0.242 4.099 4.340 0.001 0.000 0.213 3 L C 2.240 179.151 176.870 0.068 0.000 1.072 3 L CA 1.837 56.715 54.840 0.063 0.000 0.755 3 L CB -0.256 41.862 42.059 0.098 0.000 0.889 3 L HN 0.583 nan 8.230 nan 0.000 0.432 4 E N -0.313 119.919 120.200 0.054 0.000 2.058 4 E HA -0.259 4.092 4.350 0.001 0.000 0.194 4 E C 1.757 178.382 176.600 0.042 0.000 0.997 4 E CA 1.745 58.174 56.400 0.049 0.000 0.801 4 E CB 0.033 29.752 29.700 0.032 0.000 0.746 4 E HN 0.510 nan 8.360 nan 0.000 0.450 5 D N 0.113 120.530 120.400 0.029 0.000 2.097 5 D HA -0.136 4.505 4.640 0.001 0.000 0.195 5 D C 1.625 177.940 176.300 0.025 0.000 0.989 5 D CA 0.726 54.740 54.000 0.022 0.000 0.827 5 D CB -0.444 40.364 40.800 0.012 0.000 0.966 5 D HN 0.115 nan 8.370 nan 0.000 0.456 6 N N 0.344 119.057 118.700 0.022 0.000 2.094 6 N HA -0.125 4.616 4.740 0.001 0.000 0.191 6 N C 1.755 177.297 175.510 0.053 0.000 1.023 6 N CA 0.856 53.918 53.050 0.019 0.000 0.857 6 N CB -0.208 38.272 38.487 -0.013 0.000 1.013 6 N HN 0.198 nan 8.380 nan 0.000 0.426 7 M N 0.828 120.478 119.600 0.083 0.000 2.319 7 M HA -0.009 4.472 4.480 0.001 0.000 0.265 7 M C 1.878 178.230 176.300 0.087 0.000 1.068 7 M CA 0.801 56.173 55.300 0.120 0.000 1.118 7 M CB -0.778 31.913 32.600 0.152 0.000 1.395 7 M HN 0.201 nan 8.290 nan 0.000 0.435 8 E N -0.195 120.041 120.200 0.060 0.000 2.051 8 E HA -0.149 4.201 4.350 0.001 0.000 0.192 8 E C 1.807 178.431 176.600 0.040 0.000 0.991 8 E CA 1.807 58.233 56.400 0.044 0.000 0.799 8 E CB 0.185 29.904 29.700 0.031 0.000 0.748 8 E HN 0.422 nan 8.360 nan 0.000 0.449 9 T N 1.483 116.059 114.554 0.036 0.000 2.652 9 T HA -0.178 4.172 4.350 0.001 0.000 0.267 9 T C 1.724 176.446 174.700 0.037 0.000 1.039 9 T CA 0.849 62.966 62.100 0.029 0.000 1.153 9 T CB -0.260 68.620 68.868 0.021 0.000 0.863 9 T HN 0.025 nan 8.240 nan 0.000 0.428 10 L N 1.771 123.025 121.223 0.051 0.000 2.051 10 L HA -0.131 4.209 4.340 0.001 0.000 0.214 10 L C 2.263 179.167 176.870 0.056 0.000 1.076 10 L CA 1.690 56.566 54.840 0.060 0.000 0.758 10 L CB -1.340 40.775 42.059 0.093 0.000 0.890 10 L HN 0.268 nan 8.230 nan 0.000 0.433 11 N N -0.920 117.816 118.700 0.060 0.000 2.173 11 N HA -0.139 4.601 4.740 0.001 0.000 0.184 11 N C 1.472 177.004 175.510 0.038 0.000 1.025 11 N CA 1.097 54.180 53.050 0.055 0.000 0.852 11 N CB 0.002 38.524 38.487 0.059 0.000 0.998 11 N HN 0.232 nan 8.380 nan 0.000 0.427 12 D N 0.166 120.586 120.400 0.032 0.000 2.092 12 D HA -0.115 4.525 4.640 0.001 0.000 0.193 12 D C 1.365 177.677 176.300 0.021 0.000 0.994 12 D CA 0.937 54.951 54.000 0.024 0.000 0.828 12 D CB -0.487 40.326 40.800 0.021 0.000 0.963 12 D HN 0.338 nan 8.370 nan 0.000 0.450 13 N N 0.285 118.998 118.700 0.022 0.000 2.396 13 N HA -0.093 4.648 4.740 0.001 0.000 0.180 13 N C 1.763 177.284 175.510 0.018 0.000 1.028 13 N CA 0.098 53.159 53.050 0.018 0.000 0.893 13 N CB 0.011 38.509 38.487 0.018 0.000 0.967 13 N HN 0.113 nan 8.380 nan 0.000 0.440 14 L N 2.077 123.313 121.223 0.022 0.000 2.093 14 L HA -0.075 4.265 4.340 0.001 0.000 0.208 14 L C 1.974 178.854 176.870 0.017 0.000 1.085 14 L CA 1.627 56.479 54.840 0.020 0.000 0.755 14 L CB -0.441 41.633 42.059 0.026 0.000 0.904 14 L HN -0.018 nan 8.230 nan 0.000 0.435 15 K N -1.429 118.982 120.400 0.018 0.000 2.001 15 K HA -0.099 4.221 4.320 0.001 0.000 0.208 15 K C 1.961 178.568 176.600 0.012 0.000 1.048 15 K CA 1.396 57.692 56.287 0.015 0.000 0.932 15 K CB -0.444 32.066 32.500 0.015 0.000 0.715 15 K HN 0.145 nan 8.250 nan 0.000 0.437 16 V N 2.275 122.196 119.914 0.012 0.000 2.277 16 V HA -0.316 3.804 4.120 0.001 0.000 0.253 16 V C 2.227 178.326 176.094 0.008 0.000 1.067 16 V CA 1.950 64.255 62.300 0.010 0.000 1.047 16 V CB -0.483 31.346 31.823 0.010 0.000 0.649 16 V HN 0.293 nan 8.190 nan 0.000 0.447 17 I N -0.110 120.466 120.570 0.009 0.000 2.315 17 I HA -0.213 3.958 4.170 0.001 0.000 0.248 17 I C 2.488 178.609 176.117 0.007 0.000 1.117 17 I CA 1.572 62.876 61.300 0.007 0.000 1.404 17 I CB -0.516 37.488 38.000 0.008 0.000 1.071 17 I HN 0.458 nan 8.210 nan 0.000 0.419 18 E N 1.149 121.354 120.200 0.007 0.000 2.268 18 E HA -0.168 4.183 4.350 0.001 0.000 0.195 18 E C 1.304 177.907 176.600 0.006 0.000 0.995 18 E CA 0.759 57.163 56.400 0.007 0.000 0.836 18 E CB -0.152 29.553 29.700 0.008 0.000 0.763 18 E HN 0.512 nan 8.360 nan 0.000 0.491 19 K N 0.617 121.021 120.400 0.006 0.000 2.358 19 K HA 0.282 4.602 4.320 0.001 0.000 0.197 19 K C 0.504 177.107 176.600 0.005 0.000 1.025 19 K CA -0.037 56.254 56.287 0.005 0.000 1.104 19 K CB 0.877 33.381 32.500 0.006 0.000 0.855 19 K HN -0.019 nan 8.250 nan 0.000 0.531 20 A N 1.758 124.581 122.820 0.005 0.000 2.445 20 A HA 0.049 4.370 4.320 0.001 0.000 0.242 20 A C 0.438 178.024 177.584 0.003 0.000 1.075 20 A CA 0.025 52.064 52.037 0.004 0.000 0.777 20 A CB 0.321 19.323 19.000 0.004 0.000 1.013 20 A HN 0.090 nan 8.150 nan 0.000 0.493 21 D N -0.098 120.304 120.400 0.003 0.000 2.379 21 D HA 0.051 4.692 4.640 0.001 0.000 0.218 21 D C 0.164 176.466 176.300 0.002 0.000 1.006 21 D CA 1.099 55.100 54.000 0.003 0.000 0.893 21 D CB 0.172 40.973 40.800 0.002 0.000 1.019 21 D HN 0.814 nan 8.370 nan 0.000 0.503 22 N N -1.232 117.469 118.700 0.002 0.000 2.697 22 N HA 0.453 5.193 4.740 0.001 0.000 0.272 22 N C 0.296 175.807 175.510 0.002 0.000 1.381 22 N CA -0.567 52.484 53.050 0.002 0.000 0.797 22 N CB 1.255 39.743 38.487 0.002 0.000 1.523 22 N HN -0.214 nan 8.380 nan 0.000 0.518 23 A N -0.399 122.422 122.820 0.002 0.000 2.014 23 A HA 0.188 4.508 4.320 0.001 0.000 0.218 23 A C 2.052 179.637 177.584 0.002 0.000 1.163 23 A CA 1.525 53.563 52.037 0.002 0.000 0.652 23 A CB -1.422 17.579 19.000 0.001 0.000 0.808 23 A HN 0.812 nan 8.150 nan 0.000 0.449 24 A N -0.568 122.253 122.820 0.002 0.000 1.877 24 A HA -0.226 4.095 4.320 0.001 0.000 0.216 24 A C 2.099 179.684 177.584 0.002 0.000 1.186 24 A CA 1.747 53.785 52.037 0.002 0.000 0.620 24 A CB -0.645 18.356 19.000 0.002 0.000 0.822 24 A HN 0.581 nan 8.150 nan 0.000 0.443 25 Q N -0.628 119.174 119.800 0.003 0.000 2.133 25 Q HA -0.180 4.161 4.340 0.001 0.000 0.208 25 Q C 2.147 178.149 176.000 0.004 0.000 0.991 25 Q CA 2.169 57.974 55.803 0.003 0.000 0.867 25 Q CB -0.364 28.376 28.738 0.004 0.000 0.911 25 Q HN 0.512 nan 8.270 nan 0.000 0.417 26 V N 0.594 120.510 119.914 0.004 0.000 2.255 26 V HA -0.253 3.867 4.120 0.001 0.000 0.243 26 V C 2.196 178.292 176.094 0.004 0.000 1.038 26 V CA 1.558 63.861 62.300 0.004 0.000 1.008 26 V CB -0.627 31.198 31.823 0.003 0.000 0.645 26 V HN 0.330 nan 8.190 nan 0.000 0.449 27 K N -0.082 120.320 120.400 0.003 0.000 2.066 27 K HA -0.372 3.948 4.320 0.001 0.000 0.221 27 K C 2.012 178.614 176.600 0.003 0.000 1.056 27 K CA 2.697 58.986 56.287 0.003 0.000 0.950 27 K CB -0.670 31.831 32.500 0.002 0.000 0.726 27 K HN 0.524 nan 8.250 nan 0.000 0.456 28 D N -0.633 119.769 120.400 0.003 0.000 2.117 28 D HA -0.103 4.538 4.640 0.001 0.000 0.197 28 D C 1.629 177.932 176.300 0.004 0.000 0.987 28 D CA 1.637 55.639 54.000 0.003 0.000 0.829 28 D CB -0.095 40.706 40.800 0.003 0.000 0.961 28 D HN 0.320 nan 8.370 nan 0.000 0.460 29 A N 0.082 122.906 122.820 0.005 0.000 1.929 29 A HA -0.021 4.299 4.320 0.001 0.000 0.216 29 A C 2.553 180.142 177.584 0.008 0.000 1.176 29 A CA 0.805 52.846 52.037 0.007 0.000 0.628 29 A CB -0.657 18.348 19.000 0.008 0.000 0.816 29 A HN 0.348 nan 8.150 nan 0.000 0.444 30 L N -0.831 120.396 121.223 0.007 0.000 2.056 30 L HA -0.141 4.200 4.340 0.001 0.000 0.207 30 L C 2.769 179.643 176.870 0.007 0.000 1.078 30 L CA 1.688 56.533 54.840 0.007 0.000 0.749 30 L CB -0.870 41.192 42.059 0.006 0.000 0.901 30 L HN 0.322 nan 8.230 nan 0.000 0.433 31 T N -0.341 114.216 114.554 0.004 0.000 2.720 31 T HA -0.203 4.148 4.350 0.001 0.000 0.268 31 T C 1.922 176.624 174.700 0.002 0.000 1.037 31 T CA 1.274 63.375 62.100 0.003 0.000 1.144 31 T CB -0.071 68.798 68.868 0.001 0.000 0.864 31 T HN 0.274 nan 8.240 nan 0.000 0.444 32 K N 0.574 120.977 120.400 0.004 0.000 2.025 32 K HA 0.063 4.383 4.320 0.001 0.000 0.207 32 K C 2.443 179.046 176.600 0.006 0.000 1.049 32 K CA 1.099 57.388 56.287 0.004 0.000 0.933 32 K CB -0.310 32.194 32.500 0.006 0.000 0.714 32 K HN 0.358 nan 8.250 nan 0.000 0.438 33 M N 0.337 119.944 119.600 0.011 0.000 2.106 33 M HA -0.226 4.254 4.480 0.001 0.000 0.259 33 M C 2.408 178.717 176.300 0.014 0.000 1.068 33 M CA 1.606 56.916 55.300 0.017 0.000 1.100 33 M CB -0.324 32.289 32.600 0.022 0.000 1.351 33 M HN 0.119 nan 8.290 nan 0.000 0.404 34 R N 0.197 120.702 120.500 0.009 0.000 2.083 34 R HA -0.155 4.185 4.340 0.001 0.000 0.237 34 R C 2.218 178.513 176.300 -0.008 0.000 1.137 34 R CA 1.802 57.905 56.100 0.005 0.000 0.951 34 R CB -0.341 29.960 30.300 0.003 0.000 0.851 34 R HN 0.410 nan 8.270 nan 0.000 0.434 35 A N 0.442 123.256 122.820 -0.011 0.000 1.933 35 A HA -0.115 4.206 4.320 0.001 0.000 0.218 35 A C 2.269 179.831 177.584 -0.037 0.000 1.175 35 A CA 1.713 53.737 52.037 -0.021 0.000 0.628 35 A CB -0.567 18.424 19.000 -0.015 0.000 0.814 35 A HN 0.527 nan 8.150 nan 0.000 0.444 36 A N -0.129 122.674 122.820 -0.029 0.000 1.873 36 A HA 0.218 4.538 4.320 0.001 0.000 0.215 36 A C 2.520 180.046 177.584 -0.096 0.000 1.186 36 A CA 1.913 53.924 52.037 -0.044 0.000 0.616 36 A CB -1.076 17.919 19.000 -0.010 0.000 0.823 36 A HN 1.059 nan 8.150 nan 0.000 0.442 37 A N -0.291 122.495 122.820 -0.058 0.000 1.940 37 A HA -0.084 4.237 4.320 0.001 0.000 0.219 37 A C 2.161 179.603 177.584 -0.236 0.000 1.176 37 A CA 1.587 53.571 52.037 -0.088 0.000 0.631 37 A CB -0.607 18.449 19.000 0.093 0.000 0.814 37 A HN 0.477 nan 8.150 nan 0.000 0.446 38 L N -1.054 120.090 121.223 -0.131 0.000 2.141 38 L HA -0.154 4.186 4.340 0.001 0.000 0.209 38 L C 2.296 179.066 176.870 -0.167 0.000 1.094 38 L CA 1.477 56.243 54.840 -0.124 0.000 0.763 38 L CB -0.427 41.595 42.059 -0.061 0.000 0.908 38 L HN 0.359 nan 8.230 nan 0.000 0.437 39 D N 0.016 120.318 120.400 -0.163 0.000 2.084 39 D HA -0.143 4.498 4.640 0.001 0.000 0.196 39 D C 2.198 178.365 176.300 -0.222 0.000 0.985 39 D CA 1.348 55.261 54.000 -0.146 0.000 0.826 39 D CB 0.106 40.847 40.800 -0.097 0.000 0.978 39 D HN 0.214 nan 8.370 nan 0.000 0.456 40 A N 0.197 122.794 122.820 -0.372 0.000 2.019 40 A HA -0.214 4.107 4.320 0.001 0.000 0.219 40 A C 2.084 179.219 177.584 -0.750 0.000 1.164 40 A CA 1.512 53.227 52.037 -0.535 0.000 0.644 40 A CB -0.725 17.829 19.000 -0.743 0.000 0.805 40 A HN 0.352 nan 8.150 nan 0.000 0.449 41 Q N -0.162 119.135 119.800 -0.840 0.000 2.291 41 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 41 Q C 1.325 177.266 176.000 -0.099 0.000 0.976 41 Q CA 1.435 56.959 55.803 -0.464 0.000 0.875 41 Q CB -0.055 28.548 28.738 -0.226 0.000 0.927 41 Q HN 0.709 nan 8.270 nan 0.000 0.450 42 K N -0.694 119.652 120.400 -0.091 0.000 2.426 42 K HA 0.170 4.491 4.320 0.001 0.000 0.193 42 K C 0.400 177.023 176.600 0.039 0.000 1.028 42 K CA 0.165 56.447 56.287 -0.009 0.000 1.047 42 K CB 0.544 33.026 32.500 -0.029 0.000 0.821 42 K HN 0.058 nan 8.250 nan 0.000 0.513 43 A N 1.346 124.215 122.820 0.083 0.000 2.271 43 A HA 0.351 4.672 4.320 0.001 0.000 0.288 43 A C -0.202 177.420 177.584 0.062 0.000 1.094 43 A CA -0.256 51.829 52.037 0.081 0.000 0.828 43 A CB 0.612 19.664 19.000 0.088 0.000 1.091 43 A HN 0.038 nan 8.150 nan 0.000 0.493 44 T N 3.434 117.960 114.554 -0.046 0.000 2.756 44 T HA 0.546 4.897 4.350 0.001 0.000 0.290 44 T C -2.569 172.003 174.700 -0.214 0.000 0.985 44 T CA -0.791 61.202 62.100 -0.177 0.000 0.955 44 T CB 1.036 69.831 68.868 -0.122 0.000 0.930 44 T HN 0.568 nan 8.240 nan 0.000 0.451 45 P HA 0.264 nan 4.420 nan 0.000 0.275 45 P C -2.189 175.015 177.300 -0.160 0.000 1.228 45 P CA -1.653 61.289 63.100 -0.262 0.000 0.786 45 P CB 0.744 32.187 31.700 -0.428 0.000 0.927 46 P HA -0.235 nan 4.420 nan 0.000 0.219 46 P C 1.565 178.839 177.300 -0.044 0.000 1.161 46 P CA 2.017 65.092 63.100 -0.042 0.000 0.909 46 P CB -0.052 31.642 31.700 -0.011 0.000 0.793 47 K N -0.971 119.413 120.400 -0.027 0.000 2.218 47 K HA -0.083 4.238 4.320 0.001 0.000 0.205 47 K C 1.416 178.002 176.600 -0.024 0.000 1.046 47 K CA 1.075 57.365 56.287 0.004 0.000 0.933 47 K CB -0.518 32.026 32.500 0.074 0.000 0.728 47 K HN 0.139 nan 8.250 nan 0.000 0.454 48 L N -0.676 120.486 121.223 -0.101 0.000 3.014 48 L HA 0.191 4.532 4.340 0.001 0.000 0.263 48 L C 1.132 177.934 176.870 -0.114 0.000 1.207 48 L CA -0.137 54.625 54.840 -0.130 0.000 1.017 48 L CB 0.340 42.235 42.059 -0.273 0.000 1.360 48 L HN 0.117 nan 8.230 nan 0.000 0.560 49 E N 1.047 121.196 120.200 -0.085 0.000 2.268 49 E HA -0.192 4.158 4.350 0.001 0.000 0.195 49 E C 0.999 177.569 176.600 -0.049 0.000 0.995 49 E CA 1.202 57.560 56.400 -0.070 0.000 0.836 49 E CB 0.327 29.995 29.700 -0.052 0.000 0.763 49 E HN 0.510 nan 8.360 nan 0.000 0.491 50 D N -0.272 120.105 120.400 -0.039 0.000 2.325 50 D HA -0.005 4.635 4.640 0.001 0.000 0.225 50 D C 0.040 176.324 176.300 -0.026 0.000 1.096 50 D CA 0.087 54.072 54.000 -0.026 0.000 0.844 50 D CB 0.197 40.987 40.800 -0.016 0.000 0.925 50 D HN -0.164 nan 8.370 nan 0.000 0.513 51 K N 0.609 120.986 120.400 -0.038 0.000 2.138 51 K HA 0.259 4.579 4.320 0.001 0.000 0.263 51 K C -0.202 176.378 176.600 -0.032 0.000 0.965 51 K CA -0.663 55.604 56.287 -0.033 0.000 0.868 51 K CB 1.976 34.450 32.500 -0.045 0.000 1.083 51 K HN 0.037 nan 8.250 nan 0.000 0.443 52 S N 2.919 118.608 115.700 -0.019 0.000 2.537 52 S HA 0.061 4.531 4.470 0.001 0.000 0.286 52 S C -1.527 173.063 174.600 -0.018 0.000 1.299 52 S CA -0.851 57.340 58.200 -0.015 0.000 1.067 52 S CB 0.372 63.569 63.200 -0.006 0.000 0.864 52 S HN 0.259 nan 8.310 nan 0.000 0.494 53 P HA -0.117 nan 4.420 nan 0.000 0.219 53 P C 0.611 177.911 177.300 0.000 0.000 1.145 53 P CA 1.069 64.163 63.100 -0.010 0.000 0.813 53 P CB 0.086 31.784 31.700 -0.005 0.000 0.771 54 D N -1.241 119.159 120.400 0.001 0.000 2.323 54 D HA -0.024 4.617 4.640 0.001 0.000 0.209 54 D C 0.677 176.983 176.300 0.010 0.000 0.973 54 D CA 0.379 54.384 54.000 0.007 0.000 0.874 54 D CB -0.265 40.539 40.800 0.006 0.000 0.930 54 D HN 0.211 nan 8.370 nan 0.000 0.521 55 S N 0.116 115.818 115.700 0.004 0.000 2.584 55 S HA 0.132 4.603 4.470 0.001 0.000 0.270 55 S C -1.727 172.885 174.600 0.020 0.000 1.346 55 S CA -1.017 57.189 58.200 0.009 0.000 1.018 55 S CB 1.383 64.583 63.200 0.001 0.000 0.899 55 S HN -0.154 nan 8.310 nan 0.000 0.542 56 P HA -0.090 nan 4.420 nan 0.000 0.217 56 P C 1.035 178.375 177.300 0.067 0.000 1.148 56 P CA 1.252 64.382 63.100 0.049 0.000 0.828 56 P CB 0.031 31.762 31.700 0.052 0.000 0.783 57 E N -1.404 118.831 120.200 0.058 0.000 2.028 57 E HA -0.112 4.239 4.350 0.001 0.000 0.191 57 E C 2.065 178.615 176.600 -0.084 0.000 0.988 57 E CA 1.203 57.633 56.400 0.050 0.000 0.799 57 E CB -0.712 29.015 29.700 0.045 0.000 0.755 57 E HN 0.061 nan 8.360 nan 0.000 0.447 58 M N 0.119 119.674 119.600 -0.074 0.000 2.108 58 M HA -0.185 4.296 4.480 0.001 0.000 0.261 58 M C 2.348 178.683 176.300 0.058 0.000 1.066 58 M CA 1.168 56.439 55.300 -0.049 0.000 1.107 58 M CB -1.056 31.520 32.600 -0.039 0.000 1.356 58 M HN 0.302 nan 8.290 nan 0.000 0.406 59 C N 0.183 119.513 119.300 0.050 0.000 2.429 59 C HA -0.177 4.283 4.460 0.001 0.000 0.277 59 C C 2.437 177.477 174.990 0.083 0.000 1.262 59 C CA 1.207 60.265 59.018 0.066 0.000 1.733 59 C CB -1.195 26.574 27.740 0.049 0.000 2.010 59 C HN 0.576 nan 8.230 nan 0.000 0.483 60 D N -0.171 120.285 120.400 0.093 0.000 2.104 60 D HA -0.179 4.461 4.640 0.001 0.000 0.194 60 D C 1.845 178.226 176.300 0.135 0.000 0.994 60 D CA 1.185 55.264 54.000 0.131 0.000 0.830 60 D CB -0.309 40.631 40.800 0.233 0.000 0.959 60 D HN 0.417 nan 8.370 nan 0.000 0.452 61 F N 1.262 121.145 119.950 -0.111 0.000 2.027 61 F HA -0.250 4.277 4.527 0.000 0.000 0.297 61 F C 2.240 178.057 175.800 0.028 0.000 1.129 61 F CA 2.285 60.200 58.000 -0.143 0.000 1.195 61 F CB -0.896 37.935 39.000 -0.283 0.000 0.960 61 F HN 0.032 nan 8.300 nan 0.000 0.485 62 A N 0.083 123.004 122.820 0.168 0.000 1.978 62 A HA -0.100 4.221 4.320 0.001 0.000 0.220 62 A C 2.337 179.951 177.584 0.049 0.000 1.170 62 A CA 1.922 54.039 52.037 0.134 0.000 0.636 62 A CB -1.585 17.505 19.000 0.150 0.000 0.810 62 A HN 0.588 nan 8.150 nan 0.000 0.448 63 A N -0.583 122.242 122.820 0.009 0.000 1.969 63 A HA 0.197 4.518 4.320 0.001 0.000 0.218 63 A C 2.376 179.910 177.584 -0.084 0.000 1.169 63 A CA 1.651 53.681 52.037 -0.012 0.000 0.635 63 A CB -1.263 17.740 19.000 0.006 0.000 0.810 63 A HN 0.718 nan 8.150 nan 0.000 0.445 64 G N -0.963 107.719 108.800 -0.197 0.000 2.442 64 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 64 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 64 G C 1.356 175.995 174.900 -0.435 0.000 1.141 64 G CA 1.151 46.037 45.100 -0.356 0.000 0.763 64 G HN 0.492 nan 8.290 nan 0.000 0.554 65 F N 1.400 121.231 119.950 -0.200 0.000 2.293 65 F HA 0.176 4.704 4.527 0.000 0.000 0.297 65 F C 3.016 178.755 175.800 -0.101 0.000 1.089 65 F CA 0.536 58.435 58.000 -0.168 0.000 1.377 65 F CB -0.102 38.773 39.000 -0.208 0.000 1.051 65 F HN 0.222 nan 8.300 nan 0.000 0.511 66 A N 0.721 123.581 122.820 0.067 0.000 1.892 66 A HA -0.198 4.123 4.320 0.001 0.000 0.218 66 A C 2.192 179.777 177.584 0.002 0.000 1.188 66 A CA 1.824 53.880 52.037 0.031 0.000 0.631 66 A CB -1.077 17.934 19.000 0.018 0.000 0.822 66 A HN 0.404 nan 8.150 nan 0.000 0.447 67 I N -1.236 119.314 120.570 -0.033 0.000 2.252 67 I HA -0.204 3.967 4.170 0.001 0.000 0.245 67 I C 2.420 178.513 176.117 -0.040 0.000 1.102 67 I CA 1.009 62.284 61.300 -0.043 0.000 1.385 67 I CB -0.242 37.717 38.000 -0.067 0.000 1.064 67 I HN 0.363 nan 8.210 nan 0.000 0.414 68 L N 0.425 121.615 121.223 -0.054 0.000 1.989 68 L HA -0.202 4.139 4.340 0.001 0.000 0.211 68 L C 2.471 179.347 176.870 0.010 0.000 1.071 68 L CA 1.820 56.642 54.840 -0.030 0.000 0.749 68 L CB -0.478 41.567 42.059 -0.024 0.000 0.890 68 L HN -0.026 nan 8.230 nan 0.000 0.431 69 V N 0.030 119.965 119.914 0.035 0.000 2.287 69 V HA -0.290 3.830 4.120 0.001 0.000 0.248 69 V C 2.620 178.721 176.094 0.011 0.000 1.053 69 V CA 1.917 64.234 62.300 0.029 0.000 1.027 69 V CB -1.706 30.137 31.823 0.034 0.000 0.646 69 V HN 0.672 nan 8.190 nan 0.000 0.447 70 G N -1.083 107.720 108.800 0.005 0.000 2.513 70 G HA2 -0.327 3.633 3.960 0.001 0.000 0.219 70 G HA3 -0.327 3.633 3.960 0.001 0.000 0.219 70 G C 1.497 176.395 174.900 -0.004 0.000 1.160 70 G CA 1.173 46.273 45.100 -0.001 0.000 0.767 70 G HN 0.582 nan 8.290 nan 0.000 0.571 71 Q N -0.324 119.472 119.800 -0.008 0.000 2.049 71 Q HA 0.090 4.431 4.340 0.001 0.000 0.198 71 Q C 2.704 178.701 176.000 -0.004 0.000 0.971 71 Q CA 0.701 56.498 55.803 -0.009 0.000 0.833 71 Q CB -0.165 28.563 28.738 -0.017 0.000 0.896 71 Q HN 0.517 nan 8.270 nan 0.000 0.434 72 I N 1.606 122.176 120.570 0.000 0.000 2.185 72 I HA -0.351 3.820 4.170 0.001 0.000 0.246 72 I C 1.671 177.790 176.117 0.003 0.000 1.088 72 I CA 1.279 62.582 61.300 0.004 0.000 1.347 72 I CB -0.338 37.668 38.000 0.010 0.000 1.041 72 I HN 0.195 nan 8.210 nan 0.000 0.415 73 D N 0.717 121.118 120.400 0.002 0.000 2.117 73 D HA -0.180 4.460 4.640 0.001 0.000 0.197 73 D C 1.798 178.098 176.300 -0.000 0.000 0.987 73 D CA 1.320 55.321 54.000 0.001 0.000 0.829 73 D CB -0.437 40.364 40.800 0.001 0.000 0.961 73 D HN 0.318 nan 8.370 nan 0.000 0.460 74 D N 0.337 120.736 120.400 -0.002 0.000 2.149 74 D HA -0.104 4.536 4.640 0.001 0.000 0.198 74 D C 1.969 178.268 176.300 -0.002 0.000 0.990 74 D CA 1.233 55.232 54.000 -0.002 0.000 0.839 74 D CB -0.274 40.524 40.800 -0.004 0.000 0.948 74 D HN 0.160 nan 8.370 nan 0.000 0.460 75 A N 0.406 123.225 122.820 -0.001 0.000 1.898 75 A HA -0.081 4.239 4.320 0.001 0.000 0.216 75 A C 2.361 179.945 177.584 0.000 0.000 1.181 75 A CA 0.718 52.754 52.037 -0.001 0.000 0.620 75 A CB -0.752 18.248 19.000 0.000 0.000 0.819 75 A HN 0.197 nan 8.150 nan 0.000 0.442 76 L N -0.583 120.641 121.223 0.001 0.000 2.042 76 L HA -0.224 4.116 4.340 0.001 0.000 0.210 76 L C 2.668 179.538 176.870 0.000 0.000 1.076 76 L CA 1.681 56.522 54.840 0.001 0.000 0.749 76 L CB -0.348 41.712 42.059 0.001 0.000 0.893 76 L HN 0.383 nan 8.230 nan 0.000 0.432 77 K N 0.043 120.443 120.400 -0.000 0.000 2.044 77 K HA -0.214 4.106 4.320 0.001 0.000 0.210 77 K C 2.087 178.687 176.600 -0.000 0.000 1.049 77 K CA 1.537 57.824 56.287 -0.000 0.000 0.927 77 K CB -0.236 32.263 32.500 -0.001 0.000 0.713 77 K HN 0.284 nan 8.250 nan 0.000 0.443 78 L N -0.062 121.161 121.223 -0.000 0.000 2.056 78 L HA -0.164 4.176 4.340 0.001 0.000 0.207 78 L C 2.559 179.429 176.870 0.000 0.000 1.078 78 L CA 1.121 55.961 54.840 -0.000 0.000 0.749 78 L CB -0.484 41.574 42.059 -0.001 0.000 0.901 78 L HN 0.197 nan 8.230 nan 0.000 0.433 79 A N 0.251 123.071 122.820 0.000 0.000 1.902 79 A HA -0.203 4.118 4.320 0.001 0.000 0.217 79 A C 2.064 179.648 177.584 0.001 0.000 1.181 79 A CA 1.756 53.794 52.037 0.001 0.000 0.623 79 A CB -0.575 18.426 19.000 0.001 0.000 0.818 79 A HN 0.431 nan 8.150 nan 0.000 0.443 80 N N 0.324 119.024 118.700 0.001 0.000 2.149 80 N HA -0.154 4.586 4.740 0.001 0.000 0.188 80 N C 1.286 176.796 175.510 0.000 0.000 1.019 80 N CA 1.507 54.557 53.050 0.000 0.000 0.857 80 N CB -0.427 38.060 38.487 0.000 0.000 0.997 80 N HN 0.668 nan 8.380 nan 0.000 0.426 81 E N -0.048 120.152 120.200 0.000 0.000 2.516 81 E HA 0.067 4.418 4.350 0.001 0.000 0.199 81 E C 0.808 177.408 176.600 0.000 0.000 1.069 81 E CA 0.173 56.573 56.400 -0.000 0.000 0.876 81 E CB -0.143 29.557 29.700 -0.000 0.000 0.843 81 E HN 0.394 nan 8.360 nan 0.000 0.530 82 G N 2.334 111.134 108.800 0.000 0.000 2.168 82 G HA2 -0.345 3.616 3.960 0.001 0.000 0.257 82 G HA3 -0.345 3.616 3.960 0.001 0.000 0.257 82 G C 0.102 175.002 174.900 0.000 0.000 0.997 82 G CA 0.203 45.303 45.100 0.000 0.000 0.708 82 G HN 0.227 nan 8.290 nan 0.000 0.520 83 K N 0.843 121.243 120.400 0.000 0.000 2.187 83 K HA 0.412 4.733 4.320 0.001 0.000 0.242 83 K C 1.702 178.302 176.600 0.000 0.000 1.179 83 K CA -0.289 55.998 56.287 0.000 0.000 1.097 83 K CB 0.979 33.479 32.500 -0.000 0.000 1.634 83 K HN 0.137 nan 8.250 nan 0.000 0.335 84 V N 2.065 121.979 119.914 0.001 0.000 2.287 84 V HA -0.304 3.817 4.120 0.001 0.000 0.248 84 V C 2.132 178.227 176.094 0.001 0.000 1.053 84 V CA 1.731 64.032 62.300 0.001 0.000 1.027 84 V CB -0.280 31.544 31.823 0.001 0.000 0.646 84 V HN 0.634 nan 8.190 nan 0.000 0.447 85 K N -0.301 120.099 120.400 0.001 0.000 2.097 85 K HA -0.169 4.151 4.320 0.001 0.000 0.206 85 K C 2.125 178.725 176.600 0.000 0.000 1.049 85 K CA 1.550 57.837 56.287 0.000 0.000 0.933 85 K CB -0.181 32.319 32.500 0.000 0.000 0.717 85 K HN 0.594 nan 8.250 nan 0.000 0.442 86 E N 0.462 120.662 120.200 -0.000 0.000 2.150 86 E HA -0.137 4.214 4.350 0.001 0.000 0.193 86 E C 2.007 178.606 176.600 -0.001 0.000 0.985 86 E CA 0.860 57.259 56.400 -0.001 0.000 0.814 86 E CB -0.034 29.665 29.700 -0.001 0.000 0.752 86 E HN 0.292 nan 8.360 nan 0.000 0.466 87 A N 1.405 124.225 122.820 -0.000 0.000 1.929 87 A HA -0.206 4.115 4.320 0.001 0.000 0.216 87 A C 2.068 179.652 177.584 0.000 0.000 1.176 87 A CA 1.095 53.132 52.037 0.000 0.000 0.628 87 A CB -0.296 18.705 19.000 0.001 0.000 0.816 87 A HN 0.143 nan 8.150 nan 0.000 0.444 88 Q N -0.489 119.312 119.800 0.001 0.000 2.084 88 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 88 Q C 2.459 178.459 176.000 0.000 0.000 0.978 88 Q CA 1.319 57.123 55.803 0.001 0.000 0.844 88 Q CB -0.417 28.322 28.738 0.002 0.000 0.898 88 Q HN 0.671 nan 8.270 nan 0.000 0.426 89 A N 1.383 124.203 122.820 -0.000 0.000 1.892 89 A HA -0.226 4.094 4.320 0.001 0.000 0.218 89 A C 2.338 179.920 177.584 -0.003 0.000 1.188 89 A CA 1.886 53.922 52.037 -0.002 0.000 0.631 89 A CB -0.985 18.014 19.000 -0.002 0.000 0.822 89 A HN 0.423 nan 8.150 nan 0.000 0.447 90 A N -0.388 122.431 122.820 -0.003 0.000 1.933 90 A HA 0.139 4.459 4.320 0.001 0.000 0.218 90 A C 2.487 180.068 177.584 -0.005 0.000 1.175 90 A CA 2.204 54.238 52.037 -0.004 0.000 0.628 90 A CB -0.966 18.032 19.000 -0.004 0.000 0.814 90 A HN 1.136 nan 8.150 nan 0.000 0.444 91 A N -0.891 121.928 122.820 -0.002 0.000 1.969 91 A HA -0.099 4.222 4.320 0.001 0.000 0.218 91 A C 1.954 179.537 177.584 -0.002 0.000 1.169 91 A CA 1.503 53.539 52.037 -0.001 0.000 0.635 91 A CB -0.371 18.630 19.000 0.003 0.000 0.810 91 A HN 0.436 nan 8.150 nan 0.000 0.445 92 E N -0.056 120.143 120.200 -0.002 0.000 2.110 92 E HA -0.180 4.171 4.350 0.001 0.000 0.193 92 E C 2.069 178.665 176.600 -0.007 0.000 0.988 92 E CA 0.979 57.377 56.400 -0.003 0.000 0.804 92 E CB -0.195 29.504 29.700 -0.002 0.000 0.745 92 E HN 0.579 nan 8.360 nan 0.000 0.458 93 Q N 0.174 119.968 119.800 -0.010 0.000 2.224 93 Q HA -0.062 4.278 4.340 0.001 0.000 0.203 93 Q C 2.495 178.482 176.000 -0.023 0.000 0.970 93 Q CA 0.407 56.200 55.803 -0.015 0.000 0.865 93 Q CB -0.275 28.454 28.738 -0.014 0.000 0.922 93 Q HN 0.382 nan 8.270 nan 0.000 0.445 94 L N 0.581 121.791 121.223 -0.021 0.000 2.089 94 L HA -0.277 4.064 4.340 0.001 0.000 0.213 94 L C 2.315 179.159 176.870 -0.043 0.000 1.079 94 L CA 1.522 56.343 54.840 -0.030 0.000 0.758 94 L CB -0.535 41.513 42.059 -0.019 0.000 0.891 94 L HN 0.210 nan 8.230 nan 0.000 0.433 95 K N -0.341 120.042 120.400 -0.029 0.000 2.152 95 K HA -0.185 4.136 4.320 0.001 0.000 0.206 95 K C 2.129 178.700 176.600 -0.048 0.000 1.048 95 K CA 1.955 58.224 56.287 -0.030 0.000 0.933 95 K CB -0.398 32.097 32.500 -0.008 0.000 0.721 95 K HN 0.555 nan 8.250 nan 0.000 0.447 96 T N -1.378 113.149 114.554 -0.045 0.000 2.788 96 T HA -0.148 4.202 4.350 0.001 0.000 0.268 96 T C 2.019 176.670 174.700 -0.082 0.000 1.044 96 T CA 1.861 63.930 62.100 -0.052 0.000 1.139 96 T CB -0.704 68.139 68.868 -0.041 0.000 0.867 96 T HN 0.064 nan 8.240 nan 0.000 0.454 97 T N 1.642 116.137 114.554 -0.099 0.000 2.737 97 T HA -0.107 4.243 4.350 0.001 0.000 0.265 97 T C 2.396 176.963 174.700 -0.222 0.000 1.038 97 T CA 1.386 63.399 62.100 -0.145 0.000 1.144 97 T CB -1.027 67.756 68.868 -0.141 0.000 0.866 97 T HN 0.582 nan 8.240 nan 0.000 0.434 98 C N 1.898 121.063 119.300 -0.225 0.000 2.385 98 C HA -0.159 4.301 4.460 0.001 0.000 0.275 98 C C 2.643 177.357 174.990 -0.461 0.000 1.207 98 C CA 0.820 59.609 59.018 -0.382 0.000 1.760 98 C CB -1.669 25.941 27.740 -0.216 0.000 2.051 98 C HN 0.643 nan 8.230 nan 0.000 0.467 99 N N 1.137 119.725 118.700 -0.187 0.000 2.080 99 N HA -0.048 4.693 4.740 0.001 0.000 0.189 99 N C 2.039 177.503 175.510 -0.075 0.000 1.036 99 N CA 1.149 54.160 53.050 -0.065 0.000 0.846 99 N CB -0.330 38.148 38.487 -0.015 0.000 1.015 99 N HN 0.501 nan 8.380 nan 0.000 0.423 100 A N 0.808 123.567 122.820 -0.100 0.000 1.896 100 A HA -0.306 4.015 4.320 0.001 0.000 0.220 100 A C 2.541 180.061 177.584 -0.107 0.000 1.206 100 A CA 1.815 53.795 52.037 -0.095 0.000 0.647 100 A CB -1.441 17.502 19.000 -0.095 0.000 0.828 100 A HN 0.602 nan 8.150 nan 0.000 0.455 101 C N -1.231 117.983 119.300 -0.143 0.000 2.440 101 C HA -0.069 4.392 4.460 0.001 0.000 0.278 101 C C 2.526 177.551 174.990 0.059 0.000 1.295 101 C CA 1.267 60.247 59.018 -0.063 0.000 1.738 101 C CB -1.688 25.946 27.740 -0.176 0.000 1.987 101 C HN 0.738 nan 8.230 nan 0.000 0.492 102 H N -0.639 118.437 119.070 0.010 0.000 2.353 102 H HA -0.146 4.410 4.556 0.001 0.000 0.300 102 H C 2.431 177.753 175.328 -0.009 0.000 1.090 102 H CA 1.570 57.637 56.048 0.033 0.000 1.327 102 H CB 0.063 29.840 29.762 0.025 0.000 1.383 102 H HN 0.451 nan 8.280 nan 0.000 0.508 103 Q N 1.049 120.890 119.800 0.069 0.000 2.096 103 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 103 Q C 2.110 178.048 176.000 -0.103 0.000 0.982 103 Q CA 1.384 57.178 55.803 -0.015 0.000 0.850 103 Q CB -0.114 28.601 28.738 -0.039 0.000 0.901 103 Q HN 0.448 nan 8.270 nan 0.000 0.422 104 K N -0.989 119.262 120.400 -0.249 0.000 2.062 104 K HA -0.082 4.239 4.320 0.001 0.000 0.205 104 K C 1.321 177.649 176.600 -0.454 0.000 1.051 104 K CA 1.250 57.185 56.287 -0.587 0.000 0.941 104 K CB 0.091 31.821 32.500 -1.283 0.000 0.719 104 K HN 0.261 nan 8.250 nan 0.000 0.440 105 Y N -1.276 119.088 120.300 0.108 0.000 2.540 105 Y HA 0.240 4.791 4.550 0.001 0.000 0.257 105 Y C 0.884 176.848 175.900 0.108 0.000 1.090 105 Y CA -0.903 57.261 58.100 0.106 0.000 1.242 105 Y CB 0.757 39.321 38.460 0.174 0.000 1.325 105 Y HN -0.155 nan 8.280 nan 0.000 0.544 106 R N 0.000 120.642 120.500 0.236 0.000 2.786 106 R HA 0.000 4.341 4.340 0.001 0.000 0.208 106 R CA 0.000 56.189 56.100 0.148 0.000 0.921 106 R CB 0.000 30.349 30.300 0.081 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535