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 3c62_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN 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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N -0.418 119.993 120.400 0.018 0.000 2.423 2 D HA 0.446 5.086 4.640 -0.000 0.000 0.255 2 D C 1.139 177.467 176.300 0.046 0.000 1.174 2 D CA -0.325 53.691 54.000 0.026 0.000 1.008 2 D CB 0.393 41.208 40.800 0.025 0.000 1.101 2 D HN 0.663 nan 8.370 nan 0.000 0.516 3 L N 0.117 121.380 121.223 0.067 0.000 1.990 3 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 3 L C 1.850 178.792 176.870 0.119 0.000 1.072 3 L CA 2.111 57.023 54.840 0.121 0.000 0.755 3 L CB -0.912 41.243 42.059 0.159 0.000 0.889 3 L HN 0.488 nan 8.230 nan 0.000 0.432 4 E N -0.053 120.198 120.200 0.086 0.000 2.070 4 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 4 E C 2.040 178.676 176.600 0.060 0.000 1.004 4 E CA 1.733 58.173 56.400 0.068 0.000 0.805 4 E CB -0.533 29.193 29.700 0.043 0.000 0.744 4 E HN 0.574 nan 8.360 nan 0.000 0.451 5 D N -0.079 120.351 120.400 0.050 0.000 2.178 5 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 5 D C 1.483 177.812 176.300 0.049 0.000 0.974 5 D CA 0.568 54.593 54.000 0.041 0.000 0.841 5 D CB -0.154 40.663 40.800 0.029 0.000 0.953 5 D HN 0.130 nan 8.370 nan 0.000 0.478 6 N N 0.425 119.162 118.700 0.061 0.000 2.244 6 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 6 N C 1.851 177.417 175.510 0.094 0.000 1.016 6 N CA 0.532 53.622 53.050 0.067 0.000 0.866 6 N CB -0.091 38.434 38.487 0.064 0.000 0.980 6 N HN 0.177 nan 8.380 nan 0.000 0.430 7 M N 1.190 120.861 119.600 0.117 0.000 2.159 7 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 7 M C 1.819 178.174 176.300 0.092 0.000 1.063 7 M CA 1.170 56.549 55.300 0.132 0.000 1.110 7 M CB -0.900 31.782 32.600 0.138 0.000 1.374 7 M HN 0.177 nan 8.290 nan 0.000 0.411 8 E N -0.575 119.665 120.200 0.067 0.000 2.047 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 8 E C 1.911 178.538 176.600 0.044 0.000 0.987 8 E CA 1.722 58.151 56.400 0.048 0.000 0.799 8 E CB -0.016 29.705 29.700 0.036 0.000 0.752 8 E HN 0.462 nan 8.360 nan 0.000 0.449 9 T N 1.664 116.244 114.554 0.043 0.000 2.665 9 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 9 T C 1.758 176.482 174.700 0.039 0.000 1.035 9 T CA 0.822 62.944 62.100 0.035 0.000 1.151 9 T CB -0.230 68.658 68.868 0.033 0.000 0.862 9 T HN -0.006 nan 8.240 nan 0.000 0.438 10 L N 1.797 123.052 121.223 0.054 0.000 1.989 10 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 10 L C 2.257 179.154 176.870 0.045 0.000 1.071 10 L CA 1.683 56.557 54.840 0.056 0.000 0.749 10 L CB -1.140 40.968 42.059 0.083 0.000 0.890 10 L HN 0.193 nan 8.230 nan 0.000 0.431 11 N N -0.693 118.038 118.700 0.051 0.000 2.188 11 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 11 N C 1.434 176.963 175.510 0.030 0.000 1.018 11 N CA 1.165 54.241 53.050 0.044 0.000 0.858 11 N CB -0.042 38.477 38.487 0.053 0.000 0.989 11 N HN 0.321 nan 8.380 nan 0.000 0.426 12 D N -0.256 120.161 120.400 0.028 0.000 2.097 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 12 D C 1.349 177.659 176.300 0.016 0.000 0.984 12 D CA 1.018 55.030 54.000 0.020 0.000 0.826 12 D CB -0.570 40.241 40.800 0.018 0.000 0.973 12 D HN 0.351 nan 8.370 nan 0.000 0.460 13 N N 0.067 118.777 118.700 0.016 0.000 2.309 13 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 13 N C 1.566 177.081 175.510 0.009 0.000 1.018 13 N CA 0.082 53.139 53.050 0.011 0.000 0.876 13 N CB -0.062 38.431 38.487 0.011 0.000 0.972 13 N HN -0.009 nan 8.380 nan 0.000 0.434 14 L N 1.247 122.478 121.223 0.013 0.000 2.131 14 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 14 L C 1.568 178.442 176.870 0.007 0.000 1.092 14 L CA 1.686 56.531 54.840 0.009 0.000 0.759 14 L CB -0.174 41.892 42.059 0.012 0.000 0.903 14 L HN 0.081 nan 8.230 nan 0.000 0.435 15 K N -1.830 118.576 120.400 0.009 0.000 2.167 15 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 15 K C 1.920 178.523 176.600 0.005 0.000 1.052 15 K CA 0.917 57.209 56.287 0.008 0.000 0.956 15 K CB -0.012 32.494 32.500 0.009 0.000 0.735 15 K HN 0.170 nan 8.250 nan 0.000 0.451 16 V N 1.787 121.704 119.914 0.005 0.000 2.358 16 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 16 V C 2.107 178.202 176.094 0.001 0.000 1.047 16 V CA 1.543 63.845 62.300 0.003 0.000 1.035 16 V CB -0.352 31.473 31.823 0.003 0.000 0.658 16 V HN 0.250 nan 8.190 nan 0.000 0.452 17 I N -0.187 120.383 120.570 0.001 0.000 2.315 17 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 17 I C 2.514 178.631 176.117 -0.001 0.000 1.117 17 I CA 1.517 62.816 61.300 -0.001 0.000 1.404 17 I CB -0.350 37.649 38.000 -0.002 0.000 1.071 17 I HN 0.348 nan 8.210 nan 0.000 0.419 18 E N 0.965 121.166 120.200 0.001 0.000 2.085 18 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 18 E C 1.753 178.354 176.600 0.001 0.000 0.994 18 E CA 1.180 57.581 56.400 0.001 0.000 0.801 18 E CB 0.056 29.757 29.700 0.002 0.000 0.743 18 E HN 0.442 nan 8.360 nan 0.000 0.453 19 K N 0.179 120.579 120.400 0.001 0.000 2.404 19 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 19 K C 0.280 176.880 176.600 -0.000 0.000 1.023 19 K CA -0.154 56.134 56.287 0.001 0.000 1.094 19 K CB 0.757 33.258 32.500 0.001 0.000 0.841 19 K HN -0.009 nan 8.250 nan 0.000 0.523 20 A N 1.648 124.468 122.820 -0.001 0.000 2.483 20 A HA 0.013 4.333 4.320 -0.000 0.000 0.238 20 A C 0.053 177.635 177.584 -0.002 0.000 1.070 20 A CA 0.059 52.095 52.037 -0.002 0.000 0.770 20 A CB 0.251 19.249 19.000 -0.003 0.000 1.008 20 A HN 0.086 nan 8.150 nan 0.000 0.497 21 D N -0.638 119.760 120.400 -0.002 0.000 2.469 21 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 21 D C -0.025 176.273 176.300 -0.002 0.000 1.087 21 D CA 0.849 54.848 54.000 -0.002 0.000 0.876 21 D CB 0.117 40.916 40.800 -0.002 0.000 1.160 21 D HN 0.777 nan 8.370 nan 0.000 0.497 22 N N -0.891 117.807 118.700 -0.003 0.000 2.380 22 N HA 0.516 5.256 4.740 -0.000 0.000 0.290 22 N C 0.555 176.062 175.510 -0.005 0.000 1.236 22 N CA -0.510 52.537 53.050 -0.004 0.000 0.780 22 N CB 1.389 39.874 38.487 -0.004 0.000 1.438 22 N HN -0.190 nan 8.380 nan 0.000 0.491 23 A N 0.382 123.199 122.820 -0.006 0.000 1.933 23 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 23 A C 2.127 179.705 177.584 -0.011 0.000 1.175 23 A CA 2.030 54.062 52.037 -0.008 0.000 0.628 23 A CB -1.573 17.422 19.000 -0.008 0.000 0.814 23 A HN 0.887 nan 8.150 nan 0.000 0.444 24 A N -0.464 122.351 122.820 -0.010 0.000 1.892 24 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 24 A C 2.123 179.700 177.584 -0.011 0.000 1.188 24 A CA 1.905 53.936 52.037 -0.011 0.000 0.631 24 A CB -0.716 18.279 19.000 -0.008 0.000 0.822 24 A HN 0.667 nan 8.150 nan 0.000 0.447 25 Q N -0.713 119.082 119.800 -0.009 0.000 2.084 25 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 25 Q C 2.133 178.128 176.000 -0.009 0.000 0.978 25 Q CA 1.690 57.489 55.803 -0.008 0.000 0.844 25 Q CB -0.361 28.374 28.738 -0.005 0.000 0.898 25 Q HN 0.514 nan 8.270 nan 0.000 0.426 26 V N 1.047 120.955 119.914 -0.010 0.000 2.453 26 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 26 V C 1.971 178.053 176.094 -0.019 0.000 1.048 26 V CA 1.671 63.963 62.300 -0.012 0.000 1.049 26 V CB -0.383 31.433 31.823 -0.011 0.000 0.672 26 V HN 0.277 nan 8.190 nan 0.000 0.457 27 K N 0.210 120.596 120.400 -0.023 0.000 2.009 27 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 27 K C 1.996 178.579 176.600 -0.029 0.000 1.049 27 K CA 2.089 58.357 56.287 -0.033 0.000 0.929 27 K CB -0.383 32.097 32.500 -0.034 0.000 0.714 27 K HN 0.491 nan 8.250 nan 0.000 0.440 28 D N 0.414 120.801 120.400 -0.021 0.000 2.104 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 28 D C 1.759 178.051 176.300 -0.014 0.000 0.994 28 D CA 1.640 55.630 54.000 -0.017 0.000 0.830 28 D CB -0.022 40.771 40.800 -0.012 0.000 0.959 28 D HN 0.224 nan 8.370 nan 0.000 0.452 29 A N -0.105 122.708 122.820 -0.011 0.000 1.902 29 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 29 A C 2.441 180.021 177.584 -0.008 0.000 1.181 29 A CA 1.101 53.134 52.037 -0.007 0.000 0.623 29 A CB -0.823 18.174 19.000 -0.004 0.000 0.818 29 A HN 0.377 nan 8.150 nan 0.000 0.443 30 L N -0.936 120.278 121.223 -0.015 0.000 2.056 30 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 30 L C 2.823 179.681 176.870 -0.021 0.000 1.078 30 L CA 1.735 56.564 54.840 -0.019 0.000 0.749 30 L CB -0.869 41.171 42.059 -0.032 0.000 0.901 30 L HN 0.334 nan 8.230 nan 0.000 0.433 31 T N -0.283 114.255 114.554 -0.027 0.000 2.665 31 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 31 T C 1.898 176.589 174.700 -0.014 0.000 1.035 31 T CA 1.527 63.611 62.100 -0.027 0.000 1.151 31 T CB -0.118 68.734 68.868 -0.028 0.000 0.862 31 T HN 0.282 nan 8.240 nan 0.000 0.438 32 K N 0.350 120.745 120.400 -0.009 0.000 2.148 32 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 32 K C 2.385 178.988 176.600 0.005 0.000 1.050 32 K CA 1.021 57.307 56.287 -0.002 0.000 0.942 32 K CB -0.177 32.323 32.500 0.000 0.000 0.724 32 K HN 0.354 nan 8.250 nan 0.000 0.446 33 M N 0.100 119.704 119.600 0.007 0.000 2.175 33 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 33 M C 2.398 178.710 176.300 0.021 0.000 1.063 33 M CA 1.404 56.715 55.300 0.018 0.000 1.119 33 M CB -0.198 32.412 32.600 0.016 0.000 1.377 33 M HN 0.107 nan 8.290 nan 0.000 0.415 34 R N 0.588 121.094 120.500 0.010 0.000 2.073 34 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 34 R C 2.153 178.452 176.300 -0.002 0.000 1.134 34 R CA 1.682 57.788 56.100 0.010 0.000 0.952 34 R CB -0.265 30.039 30.300 0.006 0.000 0.850 34 R HN 0.336 nan 8.270 nan 0.000 0.433 35 A N 0.724 123.540 122.820 -0.007 0.000 1.902 35 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 35 A C 2.320 179.893 177.584 -0.020 0.000 1.181 35 A CA 1.748 53.776 52.037 -0.015 0.000 0.623 35 A CB -0.721 18.272 19.000 -0.011 0.000 0.818 35 A HN 0.550 nan 8.150 nan 0.000 0.443 36 A N -0.623 122.195 122.820 -0.003 0.000 2.014 36 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 36 A C 2.363 179.945 177.584 -0.004 0.000 1.163 36 A CA 1.683 53.723 52.037 0.005 0.000 0.652 36 A CB -0.665 18.353 19.000 0.030 0.000 0.808 36 A HN 0.906 nan 8.150 nan 0.000 0.449 37 A N -0.098 122.722 122.820 -0.000 0.000 1.874 37 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 37 A C 2.083 179.546 177.584 -0.200 0.000 1.189 37 A CA 1.185 53.213 52.037 -0.014 0.000 0.615 37 A CB -0.538 18.503 19.000 0.069 0.000 0.830 37 A HN 0.423 nan 8.150 nan 0.000 0.443 38 L N -0.532 120.615 121.223 -0.128 0.000 2.083 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 38 L C 2.323 179.086 176.870 -0.179 0.000 1.083 38 L CA 1.749 56.498 54.840 -0.152 0.000 0.752 38 L CB -0.576 41.435 42.059 -0.080 0.000 0.899 38 L HN 0.421 nan 8.230 nan 0.000 0.433 39 D N 0.118 120.439 120.400 -0.132 0.000 2.117 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 39 D C 2.121 178.332 176.300 -0.148 0.000 0.987 39 D CA 1.277 55.212 54.000 -0.107 0.000 0.829 39 D CB 0.145 40.910 40.800 -0.058 0.000 0.961 39 D HN 0.253 nan 8.370 nan 0.000 0.460 40 A N -0.190 122.500 122.820 -0.216 0.000 2.119 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 40 A C 2.039 179.308 177.584 -0.524 0.000 1.152 40 A CA 0.949 52.839 52.037 -0.246 0.000 0.708 40 A CB -0.566 18.372 19.000 -0.103 0.000 0.805 40 A HN 0.321 nan 8.150 nan 0.000 0.460 41 Q N 0.569 119.911 119.800 -0.763 0.000 2.226 41 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 41 Q C 1.792 177.650 176.000 -0.237 0.000 0.975 41 Q CA 1.800 57.155 55.803 -0.747 0.000 0.866 41 Q CB -0.141 28.265 28.738 -0.554 0.000 0.915 41 Q HN 0.833 nan 8.270 nan 0.000 0.440 42 K N -1.021 119.289 120.400 -0.150 0.000 2.366 42 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 42 K C 0.537 177.141 176.600 0.007 0.000 1.044 42 K CA 0.555 56.812 56.287 -0.051 0.000 0.973 42 K CB 0.049 32.519 32.500 -0.050 0.000 0.767 42 K HN 0.061 nan 8.250 nan 0.000 0.475 43 A N 1.300 124.140 122.820 0.034 0.000 2.346 43 A HA 0.280 4.600 4.320 -0.000 0.000 0.252 43 A C -0.413 177.224 177.584 0.088 0.000 1.089 43 A CA -0.207 51.873 52.037 0.072 0.000 0.797 43 A CB 0.456 19.515 19.000 0.098 0.000 1.047 43 A HN 0.253 nan 8.150 nan 0.000 0.494 44 T N 3.465 118.012 114.554 -0.011 0.000 2.786 44 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 44 T C -2.557 172.036 174.700 -0.178 0.000 0.992 44 T CA -0.711 61.302 62.100 -0.145 0.000 0.954 44 T CB 1.326 70.128 68.868 -0.109 0.000 0.934 44 T HN 0.626 nan 8.240 nan 0.000 0.440 45 P HA 0.265 nan 4.420 nan 0.000 0.275 45 P C -2.327 174.882 177.300 -0.151 0.000 1.228 45 P CA -1.541 61.419 63.100 -0.232 0.000 0.786 45 P CB 0.953 32.418 31.700 -0.392 0.000 0.927 46 P HA -0.177 nan 4.420 nan 0.000 0.217 46 P C 1.386 178.664 177.300 -0.037 0.000 1.151 46 P CA 1.812 64.889 63.100 -0.039 0.000 0.849 46 P CB -0.026 31.667 31.700 -0.012 0.000 0.787 47 K N -1.016 119.368 120.400 -0.027 0.000 2.360 47 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 47 K C 1.347 177.940 176.600 -0.013 0.000 1.046 47 K CA 0.955 57.247 56.287 0.008 0.000 0.945 47 K CB -0.282 32.265 32.500 0.077 0.000 0.750 47 K HN 0.319 nan 8.250 nan 0.000 0.464 48 L N -0.365 120.804 121.223 -0.090 0.000 3.122 48 L HA 0.175 4.515 4.340 -0.000 0.000 0.274 48 L C 1.375 178.184 176.870 -0.101 0.000 1.222 48 L CA -0.158 54.618 54.840 -0.107 0.000 1.028 48 L CB 0.300 42.227 42.059 -0.220 0.000 1.386 48 L HN 0.001 nan 8.230 nan 0.000 0.578 49 E N 0.998 121.150 120.200 -0.080 0.000 2.065 49 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 49 E C -0.023 176.551 176.600 -0.043 0.000 1.016 49 E CA 1.260 57.623 56.400 -0.061 0.000 0.818 49 E CB 0.150 29.826 29.700 -0.041 0.000 0.749 49 E HN 0.424 nan 8.360 nan 0.000 0.453 50 D N 1.189 121.571 120.400 -0.030 0.000 2.522 50 D HA 0.240 4.880 4.640 -0.000 0.000 0.218 50 D C -0.539 175.751 176.300 -0.016 0.000 1.149 50 D CA 0.290 54.278 54.000 -0.019 0.000 0.981 50 D CB 0.569 41.362 40.800 -0.011 0.000 1.041 50 D HN -0.027 nan 8.370 nan 0.000 0.518 51 K N 0.090 120.477 120.400 -0.021 0.000 2.592 51 K HA 0.115 4.435 4.320 -0.000 0.000 0.259 51 K C -0.843 175.748 176.600 -0.015 0.000 0.937 51 K CA -0.524 55.754 56.287 -0.014 0.000 0.874 51 K CB 1.733 34.223 32.500 -0.017 0.000 1.339 51 K HN -0.013 nan 8.250 nan 0.000 0.425 52 S N 4.005 119.702 115.700 -0.004 0.000 2.810 52 S HA -0.045 4.425 4.470 -0.000 0.000 0.329 52 S C -1.470 173.130 174.600 0.000 0.000 1.231 52 S CA -0.460 57.740 58.200 0.000 0.000 1.042 52 S CB 0.241 63.446 63.200 0.008 0.000 0.756 52 S HN 0.439 nan 8.310 nan 0.000 0.504 53 P HA -0.017 nan 4.420 nan 0.000 0.244 53 P C -0.134 177.181 177.300 0.025 0.000 1.211 53 P CA 0.687 63.788 63.100 0.002 0.000 0.760 53 P CB 0.057 31.757 31.700 0.000 0.000 0.961 54 D N -1.316 119.102 120.400 0.030 0.000 2.540 54 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 54 D C 0.708 177.040 176.300 0.053 0.000 1.250 54 D CA 0.050 54.080 54.000 0.051 0.000 0.817 54 D CB 0.296 41.118 40.800 0.037 0.000 1.060 54 D HN 0.160 nan 8.370 nan 0.000 0.508 55 S N 1.131 116.858 115.700 0.044 0.000 2.596 55 S HA 0.177 4.647 4.470 -0.000 0.000 0.260 55 S C -1.618 173.024 174.600 0.071 0.000 1.336 55 S CA -0.638 57.587 58.200 0.042 0.000 0.993 55 S CB 1.446 64.663 63.200 0.029 0.000 0.923 55 S HN -0.255 nan 8.310 nan 0.000 0.567 56 P HA -0.015 nan 4.420 nan 0.000 0.217 56 P C 1.054 178.439 177.300 0.141 0.000 1.150 56 P CA 1.122 64.270 63.100 0.080 0.000 0.832 56 P CB -0.030 31.702 31.700 0.054 0.000 0.787 57 E N -1.089 119.182 120.200 0.118 0.000 2.051 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 57 E C 1.975 178.584 176.600 0.015 0.000 0.991 57 E CA 1.247 57.721 56.400 0.123 0.000 0.799 57 E CB -0.766 29.001 29.700 0.111 0.000 0.748 57 E HN 0.113 nan 8.360 nan 0.000 0.449 58 M N 0.006 119.617 119.600 0.017 0.000 2.296 58 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 58 M C 2.172 178.549 176.300 0.129 0.000 1.064 58 M CA 1.377 56.689 55.300 0.021 0.000 1.109 58 M CB -0.768 31.836 32.600 0.007 0.000 1.396 58 M HN 0.275 nan 8.290 nan 0.000 0.430 59 H N -0.296 118.814 119.070 0.067 0.000 2.363 59 H HA -0.144 4.411 4.556 -0.001 0.000 0.301 59 H C 1.440 176.839 175.328 0.119 0.000 1.074 59 H CA 1.971 58.067 56.048 0.080 0.000 1.354 59 H CB 0.057 29.847 29.762 0.046 0.000 1.397 59 H HN 0.321 nan 8.280 nan 0.000 0.516 60 D N -0.200 120.362 120.400 0.269 0.000 2.097 60 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 60 D C 2.254 178.693 176.300 0.231 0.000 0.989 60 D CA 0.913 55.088 54.000 0.292 0.000 0.827 60 D CB -0.558 40.461 40.800 0.364 0.000 0.966 60 D HN 0.257 nan 8.370 nan 0.000 0.456 61 F N 1.286 121.169 119.950 -0.111 0.000 2.065 61 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 61 F C 1.861 177.655 175.800 -0.010 0.000 1.112 61 F CA 1.869 59.722 58.000 -0.245 0.000 1.212 61 F CB -0.372 38.342 39.000 -0.477 0.000 0.975 61 F HN -0.074 nan 8.300 nan 0.000 0.476 62 D N -1.236 119.220 120.400 0.093 0.000 2.144 62 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 62 D C 2.071 178.381 176.300 0.016 0.000 0.984 62 D CA 1.642 55.671 54.000 0.048 0.000 0.834 62 D CB -0.649 40.162 40.800 0.019 0.000 0.955 62 D HN 0.448 nan 8.370 nan 0.000 0.465 63 H N 0.435 119.442 119.070 -0.104 0.000 2.353 63 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 63 H C 2.098 177.388 175.328 -0.064 0.000 1.090 63 H CA 2.176 58.180 56.048 -0.074 0.000 1.327 63 H CB -0.581 29.169 29.762 -0.020 0.000 1.383 63 H HN 0.121 nan 8.280 nan 0.000 0.508 64 G N -0.857 107.843 108.800 -0.168 0.000 2.442 64 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 64 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 64 G C 1.681 176.380 174.900 -0.334 0.000 1.141 64 G CA 0.818 45.731 45.100 -0.312 0.000 0.763 64 G HN 0.474 nan 8.290 nan 0.000 0.554 65 F N 0.978 120.745 119.950 -0.305 0.000 2.186 65 F HA -0.014 4.514 4.527 0.002 0.000 0.299 65 F C 2.527 178.224 175.800 -0.172 0.000 1.090 65 F CA 0.929 58.782 58.000 -0.245 0.000 1.307 65 F CB 0.167 39.013 39.000 -0.257 0.000 1.019 65 F HN 0.056 nan 8.300 nan 0.000 0.489 66 D N 0.571 120.991 120.400 0.033 0.000 2.123 66 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 66 D C 2.371 178.638 176.300 -0.054 0.000 0.992 66 D CA 1.337 55.334 54.000 -0.005 0.000 0.833 66 D CB -0.427 40.378 40.800 0.009 0.000 0.954 66 D HN 0.262 nan 8.370 nan 0.000 0.455 67 I N 0.416 120.890 120.570 -0.160 0.000 2.163 67 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 67 I C 2.434 178.499 176.117 -0.087 0.000 1.085 67 I CA 0.609 61.811 61.300 -0.163 0.000 1.347 67 I CB -0.225 37.614 38.000 -0.267 0.000 1.044 67 I HN 0.027 nan 8.210 nan 0.000 0.408 68 L N 0.687 121.860 121.223 -0.084 0.000 1.970 68 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 68 L C 2.441 179.324 176.870 0.022 0.000 1.071 68 L CA 1.898 56.716 54.840 -0.038 0.000 0.751 68 L CB -0.597 41.442 42.059 -0.033 0.000 0.889 68 L HN -0.017 nan 8.230 nan 0.000 0.432 69 V N 0.313 120.261 119.914 0.056 0.000 2.332 69 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 69 V C 2.652 178.783 176.094 0.061 0.000 1.055 69 V CA 1.800 64.136 62.300 0.059 0.000 1.038 69 V CB -1.783 30.067 31.823 0.046 0.000 0.651 69 V HN 0.672 nan 8.190 nan 0.000 0.450 70 G N -0.967 107.852 108.800 0.032 0.000 2.440 70 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 70 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 70 G C 1.506 176.453 174.900 0.079 0.000 1.154 70 G CA 0.927 46.050 45.100 0.039 0.000 0.767 70 G HN 0.571 nan 8.290 nan 0.000 0.552 71 Q N -0.306 119.519 119.800 0.042 0.000 2.083 71 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 71 Q C 2.631 178.662 176.000 0.053 0.000 0.969 71 Q CA 0.781 56.607 55.803 0.039 0.000 0.838 71 Q CB -0.154 28.585 28.738 0.003 0.000 0.900 71 Q HN 0.517 nan 8.270 nan 0.000 0.436 72 I N 0.074 120.674 120.570 0.051 0.000 2.208 72 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 72 I C 2.362 178.503 176.117 0.039 0.000 1.097 72 I CA 1.452 62.773 61.300 0.037 0.000 1.363 72 I CB -0.308 37.714 38.000 0.036 0.000 1.051 72 I HN 0.281 nan 8.210 nan 0.000 0.413 73 H N 0.995 120.063 119.070 -0.002 0.000 2.319 73 H HA -0.171 4.385 4.556 0.000 0.000 0.299 73 H C 2.202 177.549 175.328 0.032 0.000 1.092 73 H CA 1.979 58.021 56.048 -0.010 0.000 1.302 73 H CB 0.045 29.816 29.762 0.015 0.000 1.373 73 H HN 0.314 nan 8.280 nan 0.000 0.497 74 A N 0.543 123.471 122.820 0.180 0.000 1.930 74 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 74 A C 2.560 180.194 177.584 0.083 0.000 1.175 74 A CA 1.411 53.557 52.037 0.182 0.000 0.627 74 A CB -1.182 17.903 19.000 0.141 0.000 0.815 74 A HN 0.607 nan 8.150 nan 0.000 0.443 75 A N -0.312 122.526 122.820 0.031 0.000 1.933 75 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 75 A C 2.141 179.706 177.584 -0.032 0.000 1.175 75 A CA 1.405 53.444 52.037 0.005 0.000 0.628 75 A CB -0.540 18.459 19.000 -0.001 0.000 0.814 75 A HN 0.468 nan 8.150 nan 0.000 0.444 76 L N -1.446 119.716 121.223 -0.102 0.000 2.083 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 76 L C 2.684 179.441 176.870 -0.187 0.000 1.083 76 L CA 1.133 55.867 54.840 -0.177 0.000 0.752 76 L CB -0.595 41.287 42.059 -0.295 0.000 0.899 76 L HN 0.473 nan 8.230 nan 0.000 0.433 77 H N 0.086 119.068 119.070 -0.146 0.000 2.290 77 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 77 H C 2.371 177.665 175.328 -0.057 0.000 1.087 77 H CA 1.721 57.707 56.048 -0.102 0.000 1.291 77 H CB -0.319 29.397 29.762 -0.077 0.000 1.369 77 H HN 0.272 nan 8.280 nan 0.000 0.492 78 L N 0.057 121.334 121.223 0.089 0.000 2.013 78 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 78 L C 2.968 179.847 176.870 0.016 0.000 1.073 78 L CA 1.268 56.133 54.840 0.042 0.000 0.753 78 L CB -0.706 41.369 42.059 0.028 0.000 0.890 78 L HN 0.225 nan 8.230 nan 0.000 0.432 79 A N 0.392 123.209 122.820 -0.005 0.000 1.908 79 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 79 A C 1.988 179.562 177.584 -0.017 0.000 1.181 79 A CA 2.284 54.312 52.037 -0.016 0.000 0.627 79 A CB -0.950 18.032 19.000 -0.031 0.000 0.818 79 A HN 0.570 nan 8.150 nan 0.000 0.445 80 N N -0.490 118.195 118.700 -0.026 0.000 2.364 80 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 80 N C 1.121 176.633 175.510 0.004 0.000 1.022 80 N CA 1.030 54.067 53.050 -0.021 0.000 0.883 80 N CB -0.095 38.366 38.487 -0.043 0.000 0.965 80 N HN 0.631 nan 8.380 nan 0.000 0.438 81 E N -0.361 119.849 120.200 0.016 0.000 2.489 81 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 81 E C 0.856 177.461 176.600 0.008 0.000 1.057 81 E CA -0.056 56.355 56.400 0.018 0.000 0.866 81 E CB 0.390 30.106 29.700 0.026 0.000 0.916 81 E HN 0.383 nan 8.360 nan 0.000 0.500 82 G N 2.213 111.015 108.800 0.003 0.000 2.148 82 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 82 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 82 G C 0.161 175.061 174.900 0.001 0.000 0.981 82 G CA 0.032 45.132 45.100 0.000 0.000 0.670 82 G HN 0.197 nan 8.290 nan 0.000 0.528 83 K N 1.113 121.514 120.400 0.003 0.000 2.333 83 K HA 0.466 4.786 4.320 -0.000 0.000 0.241 83 K C 1.835 178.436 176.600 0.001 0.000 1.193 83 K CA -0.251 56.038 56.287 0.003 0.000 1.142 83 K CB 0.932 33.435 32.500 0.006 0.000 1.731 83 K HN 0.137 nan 8.250 nan 0.000 0.344 84 V N 1.388 121.302 119.914 -0.001 0.000 2.220 84 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 84 V C 2.281 178.374 176.094 -0.001 0.000 1.056 84 V CA 1.679 63.978 62.300 -0.002 0.000 1.016 84 V CB -0.253 31.569 31.823 -0.002 0.000 0.639 84 V HN 0.595 nan 8.190 nan 0.000 0.446 85 K N -0.301 120.099 120.400 -0.001 0.000 2.074 85 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 85 K C 2.112 178.712 176.600 0.000 0.000 1.048 85 K CA 1.717 58.003 56.287 -0.000 0.000 0.926 85 K CB -0.518 31.981 32.500 -0.000 0.000 0.713 85 K HN 0.557 nan 8.250 nan 0.000 0.444 86 E N 0.261 120.462 120.200 0.002 0.000 2.077 86 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 86 E C 1.881 178.483 176.600 0.004 0.000 0.989 86 E CA 1.439 57.841 56.400 0.003 0.000 0.800 86 E CB -0.334 29.369 29.700 0.005 0.000 0.746 86 E HN 0.329 nan 8.360 nan 0.000 0.452 87 A N 0.588 123.410 122.820 0.003 0.000 1.930 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 87 A C 2.043 179.627 177.584 -0.001 0.000 1.175 87 A CA 1.404 53.441 52.037 0.001 0.000 0.627 87 A CB -0.432 18.566 19.000 -0.004 0.000 0.815 87 A HN 0.212 nan 8.150 nan 0.000 0.443 88 Q N -0.681 119.118 119.800 -0.002 0.000 2.170 88 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 88 Q C 2.284 178.283 176.000 -0.002 0.000 0.976 88 Q CA 1.249 57.051 55.803 -0.002 0.000 0.858 88 Q CB -0.330 28.407 28.738 -0.002 0.000 0.907 88 Q HN 0.692 nan 8.270 nan 0.000 0.433 89 A N 0.627 123.447 122.820 -0.001 0.000 2.014 89 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 89 A C 2.167 179.750 177.584 -0.002 0.000 1.163 89 A CA 1.218 53.254 52.037 -0.002 0.000 0.652 89 A CB -0.370 18.630 19.000 -0.001 0.000 0.808 89 A HN 0.367 nan 8.150 nan 0.000 0.449 90 A N -0.169 122.651 122.820 -0.000 0.000 1.930 90 A HA 0.313 4.633 4.320 -0.000 0.000 0.215 90 A C 2.427 180.009 177.584 -0.003 0.000 1.176 90 A CA 1.550 53.588 52.037 0.001 0.000 0.632 90 A CB -0.792 18.212 19.000 0.007 0.000 0.819 90 A HN 0.880 nan 8.150 nan 0.000 0.445 91 A N -0.482 122.336 122.820 -0.004 0.000 1.898 91 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 91 A C 2.010 179.589 177.584 -0.009 0.000 1.181 91 A CA 1.638 53.671 52.037 -0.006 0.000 0.620 91 A CB -0.405 18.592 19.000 -0.004 0.000 0.819 91 A HN 0.407 nan 8.150 nan 0.000 0.442 92 E N -0.385 119.811 120.200 -0.008 0.000 2.038 92 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 92 E C 2.218 178.809 176.600 -0.014 0.000 1.000 92 E CA 1.772 58.166 56.400 -0.009 0.000 0.803 92 E CB -0.406 29.290 29.700 -0.006 0.000 0.750 92 E HN 0.674 nan 8.360 nan 0.000 0.448 93 Q N 1.152 120.944 119.800 -0.013 0.000 2.096 93 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 93 Q C 2.208 178.192 176.000 -0.026 0.000 0.993 93 Q CA 2.041 57.834 55.803 -0.017 0.000 0.862 93 Q CB -0.707 28.024 28.738 -0.011 0.000 0.915 93 Q HN 0.327 nan 8.270 nan 0.000 0.416 94 L N -1.181 120.026 121.223 -0.027 0.000 2.633 94 L HA 0.076 4.416 4.340 -0.000 0.000 0.235 94 L C 1.559 178.393 176.870 -0.060 0.000 1.163 94 L CA 1.347 56.161 54.840 -0.042 0.000 0.859 94 L CB -0.569 41.470 42.059 -0.034 0.000 0.973 94 L HN 0.023 nan 8.230 nan 0.000 0.451 95 K N 0.607 120.977 120.400 -0.049 0.000 2.147 95 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 95 K C 2.089 178.640 176.600 -0.082 0.000 1.049 95 K CA 1.767 58.018 56.287 -0.059 0.000 0.936 95 K CB -0.506 31.973 32.500 -0.035 0.000 0.722 95 K HN 0.744 nan 8.250 nan 0.000 0.446 96 T N -1.207 113.307 114.554 -0.068 0.000 2.803 96 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 96 T C 1.954 176.591 174.700 -0.104 0.000 1.052 96 T CA 1.841 63.898 62.100 -0.071 0.000 1.136 96 T CB -0.587 68.249 68.868 -0.052 0.000 0.864 96 T HN 0.070 nan 8.240 nan 0.000 0.467 97 T N 1.342 115.822 114.554 -0.123 0.000 2.812 97 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 97 T C 2.399 176.951 174.700 -0.247 0.000 1.042 97 T CA 1.169 63.170 62.100 -0.165 0.000 1.140 97 T CB -0.840 67.932 68.868 -0.160 0.000 0.870 97 T HN 0.566 nan 8.240 nan 0.000 0.445 98 C N 2.033 121.168 119.300 -0.276 0.000 2.398 98 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 98 C C 2.630 177.251 174.990 -0.614 0.000 1.222 98 C CA 0.603 59.332 59.018 -0.480 0.000 1.746 98 C CB -1.620 25.913 27.740 -0.344 0.000 2.039 98 C HN 0.640 nan 8.230 nan 0.000 0.470 99 N N 1.370 119.889 118.700 -0.302 0.000 2.043 99 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 99 N C 1.950 177.388 175.510 -0.120 0.000 1.037 99 N CA 1.417 54.373 53.050 -0.157 0.000 0.851 99 N CB -0.304 38.137 38.487 -0.077 0.000 1.027 99 N HN 0.544 nan 8.380 nan 0.000 0.422 100 A N 0.437 123.180 122.820 -0.129 0.000 1.940 100 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 100 A C 2.517 180.049 177.584 -0.086 0.000 1.176 100 A CA 1.391 53.372 52.037 -0.094 0.000 0.631 100 A CB -1.141 17.806 19.000 -0.088 0.000 0.814 100 A HN 0.601 nan 8.150 nan 0.000 0.446 101 C N -1.088 118.144 119.300 -0.114 0.000 2.486 101 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 101 C C 2.487 177.557 174.990 0.133 0.000 1.302 101 C CA 1.116 60.138 59.018 0.006 0.000 1.720 101 C CB -1.543 26.132 27.740 -0.108 0.000 2.030 101 C HN 0.739 nan 8.230 nan 0.000 0.490 102 H N -0.002 119.066 119.070 -0.002 0.000 2.319 102 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 102 H C 2.439 177.762 175.328 -0.010 0.000 1.092 102 H CA 1.877 57.935 56.048 0.017 0.000 1.302 102 H CB -0.117 29.645 29.762 -0.001 0.000 1.373 102 H HN 0.623 nan 8.280 nan 0.000 0.497 103 Q N 0.570 120.424 119.800 0.091 0.000 2.124 103 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 103 Q C 2.144 178.102 176.000 -0.069 0.000 0.977 103 Q CA 1.102 56.908 55.803 0.007 0.000 0.850 103 Q CB 0.014 28.741 28.738 -0.018 0.000 0.901 103 Q HN 0.412 nan 8.270 nan 0.000 0.429 104 K N -0.383 119.918 120.400 -0.165 0.000 2.166 104 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 104 K C 0.757 177.043 176.600 -0.522 0.000 1.052 104 K CA 0.741 56.765 56.287 -0.438 0.000 0.969 104 K CB 0.366 32.434 32.500 -0.721 0.000 0.761 104 K HN 0.171 nan 8.250 nan 0.000 0.459 105 Y N -0.418 119.959 120.300 0.127 0.000 2.527 105 Y HA 0.266 4.817 4.550 0.001 0.000 0.247 105 Y C 0.688 176.649 175.900 0.102 0.000 1.138 105 Y CA -0.863 57.318 58.100 0.134 0.000 1.228 105 Y CB 0.903 39.525 38.460 0.271 0.000 1.252 105 Y HN -0.101 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.613 120.500 0.188 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.157 56.100 0.095 0.000 0.921 106 R CB 0.000 30.305 30.300 0.008 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535