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 3iq6_1_H DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N 0.192 120.600 120.400 0.012 0.000 2.433 2 D HA 0.389 5.029 4.640 0.000 0.000 0.255 2 D C 1.274 177.591 176.300 0.030 0.000 1.226 2 D CA -0.338 53.671 54.000 0.015 0.000 1.015 2 D CB 0.302 41.110 40.800 0.012 0.000 1.091 2 D HN 0.478 nan 8.370 nan 0.000 0.527 3 L N -0.613 120.636 121.223 0.044 0.000 1.989 3 L HA -0.214 4.126 4.340 0.000 0.000 0.211 3 L C 2.217 179.144 176.870 0.096 0.000 1.071 3 L CA 1.683 56.576 54.840 0.087 0.000 0.749 3 L CB -0.281 41.848 42.059 0.116 0.000 0.890 3 L HN 0.469 nan 8.230 nan 0.000 0.431 4 E N -0.218 120.023 120.200 0.068 0.000 2.085 4 E HA -0.258 4.092 4.350 0.000 0.000 0.194 4 E C 1.793 178.428 176.600 0.058 0.000 0.994 4 E CA 1.635 58.071 56.400 0.061 0.000 0.801 4 E CB -0.066 29.655 29.700 0.036 0.000 0.743 4 E HN 0.582 nan 8.360 nan 0.000 0.453 5 D N 0.516 120.943 120.400 0.045 0.000 2.092 5 D HA -0.154 4.486 4.640 0.000 0.000 0.193 5 D C 1.668 178.000 176.300 0.052 0.000 0.994 5 D CA 0.823 54.847 54.000 0.040 0.000 0.828 5 D CB -0.433 40.384 40.800 0.028 0.000 0.963 5 D HN 0.131 nan 8.370 nan 0.000 0.450 6 N N 0.562 119.297 118.700 0.058 0.000 2.137 6 N HA -0.137 4.603 4.740 0.000 0.000 0.190 6 N C 1.851 177.424 175.510 0.105 0.000 1.017 6 N CA 0.855 53.946 53.050 0.069 0.000 0.859 6 N CB -0.238 38.283 38.487 0.058 0.000 1.002 6 N HN 0.229 nan 8.380 nan 0.000 0.428 7 M N 0.820 120.496 119.600 0.126 0.000 2.175 7 M HA -0.059 4.421 4.480 0.000 0.000 0.264 7 M C 2.044 178.406 176.300 0.104 0.000 1.063 7 M CA 0.982 56.369 55.300 0.146 0.000 1.119 7 M CB -0.922 31.771 32.600 0.157 0.000 1.377 7 M HN 0.241 nan 8.290 nan 0.000 0.415 8 E N -0.170 120.075 120.200 0.075 0.000 2.072 8 E HA -0.149 4.201 4.350 0.000 0.000 0.191 8 E C 1.685 178.318 176.600 0.055 0.000 0.985 8 E CA 1.593 58.027 56.400 0.056 0.000 0.801 8 E CB 0.219 29.943 29.700 0.041 0.000 0.750 8 E HN 0.413 nan 8.360 nan 0.000 0.452 9 T N 1.382 115.969 114.554 0.055 0.000 2.788 9 T HA -0.158 4.192 4.350 0.000 0.000 0.268 9 T C 1.707 176.441 174.700 0.058 0.000 1.044 9 T CA 0.757 62.886 62.100 0.049 0.000 1.139 9 T CB -0.126 68.769 68.868 0.045 0.000 0.867 9 T HN 0.051 nan 8.240 nan 0.000 0.454 10 L N 1.610 122.880 121.223 0.078 0.000 2.027 10 L HA 0.053 4.393 4.340 0.000 0.000 0.206 10 L C 2.265 179.180 176.870 0.076 0.000 1.074 10 L CA 1.553 56.445 54.840 0.087 0.000 0.745 10 L CB -1.028 41.106 42.059 0.125 0.000 0.898 10 L HN 0.205 nan 8.230 nan 0.000 0.433 11 N N -0.676 118.071 118.700 0.079 0.000 2.106 11 N HA -0.190 4.550 4.740 0.000 0.000 0.188 11 N C 1.566 177.106 175.510 0.050 0.000 1.029 11 N CA 1.509 54.600 53.050 0.069 0.000 0.848 11 N CB -0.056 38.473 38.487 0.070 0.000 1.007 11 N HN 0.254 nan 8.380 nan 0.000 0.423 12 D N -0.056 120.371 120.400 0.044 0.000 2.104 12 D HA -0.129 4.511 4.640 0.000 0.000 0.194 12 D C 1.326 177.645 176.300 0.031 0.000 0.994 12 D CA 1.166 55.186 54.000 0.034 0.000 0.830 12 D CB -0.586 40.232 40.800 0.031 0.000 0.959 12 D HN 0.409 nan 8.370 nan 0.000 0.452 13 N N 0.189 118.910 118.700 0.034 0.000 2.381 13 N HA -0.089 4.651 4.740 0.000 0.000 0.182 13 N C 1.569 177.097 175.510 0.029 0.000 1.025 13 N CA 0.075 53.143 53.050 0.030 0.000 0.888 13 N CB -0.067 38.438 38.487 0.031 0.000 0.965 13 N HN 0.047 nan 8.380 nan 0.000 0.438 14 L N 1.407 122.651 121.223 0.035 0.000 2.056 14 L HA -0.073 4.267 4.340 0.000 0.000 0.207 14 L C 1.573 178.459 176.870 0.026 0.000 1.078 14 L CA 1.744 56.603 54.840 0.032 0.000 0.749 14 L CB -0.392 41.690 42.059 0.038 0.000 0.901 14 L HN 0.035 nan 8.230 nan 0.000 0.433 15 K N -1.084 119.332 120.400 0.027 0.000 2.057 15 K HA -0.107 4.213 4.320 0.000 0.000 0.207 15 K C 1.938 178.549 176.600 0.019 0.000 1.049 15 K CA 1.524 57.824 56.287 0.022 0.000 0.931 15 K CB -0.406 32.107 32.500 0.022 0.000 0.714 15 K HN 0.264 nan 8.250 nan 0.000 0.440 16 V N 2.074 121.999 119.914 0.019 0.000 2.324 16 V HA -0.269 3.851 4.120 0.000 0.000 0.250 16 V C 2.219 178.322 176.094 0.015 0.000 1.060 16 V CA 1.715 64.025 62.300 0.016 0.000 1.042 16 V CB -0.502 31.332 31.823 0.017 0.000 0.650 16 V HN 0.277 nan 8.190 nan 0.000 0.450 17 I N -0.181 120.399 120.570 0.017 0.000 2.252 17 I HA -0.194 3.976 4.170 0.000 0.000 0.245 17 I C 2.568 178.693 176.117 0.014 0.000 1.102 17 I CA 1.509 62.818 61.300 0.015 0.000 1.385 17 I CB -0.432 37.578 38.000 0.017 0.000 1.064 17 I HN 0.380 nan 8.210 nan 0.000 0.414 18 E N 1.143 121.352 120.200 0.015 0.000 2.077 18 E HA -0.197 4.153 4.350 0.000 0.000 0.193 18 E C 1.453 178.060 176.600 0.011 0.000 0.989 18 E CA 1.005 57.413 56.400 0.013 0.000 0.800 18 E CB -0.075 29.633 29.700 0.014 0.000 0.746 18 E HN 0.469 nan 8.360 nan 0.000 0.452 19 K N 0.574 120.981 120.400 0.012 0.000 2.446 19 K HA 0.269 4.589 4.320 0.000 0.000 0.203 19 K C 0.029 176.634 176.600 0.010 0.000 1.027 19 K CA -0.331 55.962 56.287 0.010 0.000 1.166 19 K CB 0.915 33.421 32.500 0.011 0.000 0.869 19 K HN -0.017 nan 8.250 nan 0.000 0.504 20 A N 1.327 124.153 122.820 0.010 0.000 2.407 20 A HA 0.059 4.379 4.320 0.000 0.000 0.248 20 A C 0.289 177.878 177.584 0.008 0.000 1.082 20 A CA -0.181 51.862 52.037 0.009 0.000 0.785 20 A CB 0.343 19.349 19.000 0.010 0.000 1.020 20 A HN 0.142 nan 8.150 nan 0.000 0.489 21 D N -0.112 120.293 120.400 0.007 0.000 2.380 21 D HA 0.045 4.685 4.640 0.000 0.000 0.212 21 D C -0.160 176.144 176.300 0.007 0.000 1.021 21 D CA 0.878 54.882 54.000 0.007 0.000 0.884 21 D CB 0.214 41.017 40.800 0.006 0.000 1.001 21 D HN 0.798 nan 8.370 nan 0.000 0.506 22 N N -1.052 117.652 118.700 0.007 0.000 2.321 22 N HA 0.443 5.183 4.740 0.000 0.000 0.290 22 N C 0.392 175.906 175.510 0.007 0.000 1.212 22 N CA -0.615 52.440 53.050 0.007 0.000 0.767 22 N CB 1.491 39.982 38.487 0.006 0.000 1.494 22 N HN -0.221 nan 8.380 nan 0.000 0.479 23 A N 0.345 123.169 122.820 0.008 0.000 1.978 23 A HA -0.021 4.299 4.320 0.000 0.000 0.220 23 A C 2.043 179.632 177.584 0.008 0.000 1.170 23 A CA 1.938 53.980 52.037 0.009 0.000 0.636 23 A CB -1.428 17.577 19.000 0.010 0.000 0.810 23 A HN 0.865 nan 8.150 nan 0.000 0.448 24 A N -0.792 122.032 122.820 0.007 0.000 1.969 24 A HA -0.156 4.164 4.320 0.000 0.000 0.218 24 A C 2.075 179.663 177.584 0.006 0.000 1.169 24 A CA 1.550 53.590 52.037 0.006 0.000 0.635 24 A CB -0.427 18.576 19.000 0.006 0.000 0.810 24 A HN 0.650 nan 8.150 nan 0.000 0.445 25 Q N -0.533 119.272 119.800 0.007 0.000 2.119 25 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 25 Q C 2.063 178.069 176.000 0.009 0.000 0.972 25 Q CA 1.529 57.337 55.803 0.008 0.000 0.847 25 Q CB -0.270 28.473 28.738 0.008 0.000 0.903 25 Q HN 0.491 nan 8.270 nan 0.000 0.433 26 V N 1.053 120.972 119.914 0.009 0.000 2.358 26 V HA -0.262 3.858 4.120 0.000 0.000 0.246 26 V C 1.931 178.030 176.094 0.008 0.000 1.047 26 V CA 1.806 64.112 62.300 0.010 0.000 1.035 26 V CB -0.433 31.395 31.823 0.010 0.000 0.658 26 V HN 0.250 nan 8.190 nan 0.000 0.452 27 K N 0.280 120.683 120.400 0.006 0.000 2.009 27 K HA -0.256 4.064 4.320 0.000 0.000 0.210 27 K C 2.030 178.631 176.600 0.001 0.000 1.049 27 K CA 2.212 58.500 56.287 0.001 0.000 0.929 27 K CB -0.434 32.067 32.500 0.001 0.000 0.714 27 K HN 0.456 nan 8.250 nan 0.000 0.440 28 D N -0.064 120.338 120.400 0.004 0.000 2.117 28 D HA -0.122 4.518 4.640 0.000 0.000 0.197 28 D C 1.711 178.016 176.300 0.008 0.000 0.987 28 D CA 1.379 55.382 54.000 0.004 0.000 0.829 28 D CB -0.020 40.783 40.800 0.005 0.000 0.961 28 D HN 0.248 nan 8.370 nan 0.000 0.460 29 A N -0.046 122.780 122.820 0.011 0.000 1.898 29 A HA -0.080 4.240 4.320 0.000 0.000 0.216 29 A C 2.384 179.978 177.584 0.018 0.000 1.181 29 A CA 0.971 53.017 52.037 0.015 0.000 0.620 29 A CB -0.781 18.229 19.000 0.017 0.000 0.819 29 A HN 0.340 nan 8.150 nan 0.000 0.442 30 L N -0.829 120.403 121.223 0.015 0.000 1.994 30 L HA -0.186 4.154 4.340 0.000 0.000 0.208 30 L C 2.836 179.715 176.870 0.016 0.000 1.071 30 L CA 1.886 56.736 54.840 0.017 0.000 0.745 30 L CB -1.079 40.987 42.059 0.011 0.000 0.892 30 L HN 0.333 nan 8.230 nan 0.000 0.431 31 T N -0.372 114.185 114.554 0.006 0.000 2.699 31 T HA -0.240 4.110 4.350 0.000 0.000 0.268 31 T C 1.868 176.573 174.700 0.008 0.000 1.036 31 T CA 1.480 63.581 62.100 0.001 0.000 1.147 31 T CB -0.152 68.713 68.868 -0.005 0.000 0.862 31 T HN 0.278 nan 8.240 nan 0.000 0.446 32 K N 0.293 120.701 120.400 0.012 0.000 2.283 32 K HA 0.117 4.437 4.320 0.000 0.000 0.202 32 K C 2.264 178.880 176.600 0.027 0.000 1.048 32 K CA 0.871 57.168 56.287 0.016 0.000 0.948 32 K CB -0.132 32.379 32.500 0.018 0.000 0.742 32 K HN 0.391 nan 8.250 nan 0.000 0.458 33 M N -0.148 119.472 119.600 0.033 0.000 2.236 33 M HA -0.063 4.417 4.480 0.000 0.000 0.266 33 M C 2.393 178.728 176.300 0.058 0.000 1.070 33 M CA 1.195 56.526 55.300 0.051 0.000 1.137 33 M CB -0.189 32.443 32.600 0.053 0.000 1.378 33 M HN 0.167 nan 8.290 nan 0.000 0.426 34 A N 0.751 123.597 122.820 0.043 0.000 1.858 34 A HA -0.061 4.259 4.320 0.000 0.000 0.216 34 A C 2.397 179.996 177.584 0.025 0.000 1.190 34 A CA 1.946 54.007 52.037 0.040 0.000 0.617 34 A CB -1.087 17.924 19.000 0.017 0.000 0.827 34 A HN 0.459 nan 8.150 nan 0.000 0.443 35 A N -0.007 122.820 122.820 0.011 0.000 1.884 35 A HA -0.011 4.309 4.320 0.000 0.000 0.219 35 A C 2.543 180.127 177.584 -0.001 0.000 1.197 35 A CA 2.831 54.867 52.037 -0.001 0.000 0.637 35 A CB -1.224 17.776 19.000 -0.000 0.000 0.827 35 A HN 1.217 nan 8.150 nan 0.000 0.450 36 A N -0.618 122.211 122.820 0.015 0.000 1.933 36 A HA 0.198 4.518 4.320 0.000 0.000 0.218 36 A C 2.496 180.074 177.584 -0.010 0.000 1.175 36 A CA 2.069 54.114 52.037 0.014 0.000 0.628 36 A CB -0.967 18.059 19.000 0.043 0.000 0.814 36 A HN 1.152 nan 8.150 nan 0.000 0.444 37 A N -0.108 122.731 122.820 0.033 0.000 1.902 37 A HA 0.173 4.493 4.320 0.000 0.000 0.217 37 A C 2.478 179.984 177.584 -0.130 0.000 1.181 37 A CA 1.985 54.044 52.037 0.037 0.000 0.623 37 A CB -0.926 18.205 19.000 0.219 0.000 0.818 37 A HN 1.016 nan 8.150 nan 0.000 0.443 38 A N -0.303 122.489 122.820 -0.047 0.000 1.930 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 1.823 179.373 177.584 -0.056 0.000 1.175 38 A CA 2.034 54.039 52.037 -0.053 0.000 0.627 38 A CB -0.640 18.329 19.000 -0.050 0.000 0.815 38 A HN 0.512 nan 8.150 nan 0.000 0.443 39 D N -0.411 119.948 120.400 -0.068 0.000 2.178 39 D HA 0.034 4.674 4.640 0.000 0.000 0.202 39 D C 1.911 178.153 176.300 -0.097 0.000 0.974 39 D CA 1.202 55.172 54.000 -0.051 0.000 0.841 39 D CB -0.105 40.675 40.800 -0.034 0.000 0.953 39 D HN 0.357 nan 8.370 nan 0.000 0.478 40 A N 0.179 122.846 122.820 -0.255 0.000 2.119 40 A HA -0.094 4.226 4.320 0.000 0.000 0.217 40 A C 1.981 179.267 177.584 -0.496 0.000 1.153 40 A CA 0.450 52.226 52.037 -0.435 0.000 0.692 40 A CB -1.162 17.346 19.000 -0.819 0.000 0.799 40 A HN 0.581 nan 8.150 nan 0.000 0.458 41 W N 1.992 122.933 121.300 -0.599 0.000 2.286 41 W HA -0.387 4.272 4.660 -0.000 0.000 0.341 41 W C 2.166 178.571 176.519 -0.189 0.000 1.359 41 W CA 3.047 60.147 57.345 -0.409 0.000 1.269 41 W CB -0.664 28.645 29.460 -0.252 0.000 1.123 41 W HN 0.518 nan 8.180 nan 0.000 0.467 42 S N 0.278 115.933 115.700 -0.075 0.000 2.603 42 S HA 0.231 4.701 4.470 0.000 0.000 0.229 42 S C 0.761 175.315 174.600 -0.077 0.000 0.972 42 S CA 0.402 58.533 58.200 -0.115 0.000 0.935 42 S CB -0.705 62.514 63.200 0.031 0.000 0.769 42 S HN 0.394 nan 8.310 nan 0.000 0.536 43 A N 2.182 124.990 122.820 -0.020 0.000 2.386 43 A HA 0.547 4.867 4.320 0.000 0.000 0.248 43 A C 0.595 178.196 177.584 0.029 0.000 1.082 43 A CA -0.024 52.032 52.037 0.032 0.000 0.789 43 A CB 0.161 19.209 19.000 0.080 0.000 1.025 43 A HN 0.586 nan 8.150 nan 0.000 0.490 44 T N 0.676 115.155 114.554 -0.125 0.000 2.809 44 T HA 0.670 5.020 4.350 0.000 0.000 0.284 44 T C -2.640 171.851 174.700 -0.348 0.000 0.992 44 T CA -1.709 60.197 62.100 -0.323 0.000 0.957 44 T CB 1.492 70.218 68.868 -0.236 0.000 0.942 44 T HN 0.520 nan 8.240 nan 0.000 0.439 45 P HA 0.267 nan 4.420 nan 0.000 0.275 45 P C -1.851 175.311 177.300 -0.230 0.000 1.228 45 P CA -1.548 61.343 63.100 -0.348 0.000 0.786 45 P CB 0.896 32.331 31.700 -0.442 0.000 0.927 46 P HA -0.192 nan 4.420 nan 0.000 0.217 46 P C 0.943 178.187 177.300 -0.092 0.000 1.158 46 P CA 1.952 64.997 63.100 -0.091 0.000 0.887 46 P CB -0.074 31.595 31.700 -0.052 0.000 0.792 47 K N -0.668 119.686 120.400 -0.076 0.000 2.616 47 K HA 0.053 4.373 4.320 0.000 0.000 0.192 47 K C 1.435 177.982 176.600 -0.088 0.000 1.031 47 K CA 0.442 56.700 56.287 -0.048 0.000 1.004 47 K CB -0.196 32.316 32.500 0.020 0.000 0.810 47 K HN 0.299 nan 8.250 nan 0.000 0.497 48 L N -0.649 120.470 121.223 -0.173 0.000 3.135 48 L HA 0.117 4.457 4.340 0.000 0.000 0.279 48 L C 1.019 177.774 176.870 -0.192 0.000 1.200 48 L CA 0.074 54.782 54.840 -0.220 0.000 1.016 48 L CB 0.405 42.230 42.059 -0.390 0.000 1.391 48 L HN 0.095 nan 8.230 nan 0.000 0.588 49 E N 1.002 121.111 120.200 -0.153 0.000 2.268 49 E HA -0.199 4.151 4.350 0.000 0.000 0.195 49 E C 1.200 177.741 176.600 -0.097 0.000 0.995 49 E CA 1.377 57.702 56.400 -0.125 0.000 0.836 49 E CB 0.150 29.790 29.700 -0.100 0.000 0.763 49 E HN 0.541 nan 8.360 nan 0.000 0.491 50 D N 0.327 120.676 120.400 -0.086 0.000 2.347 50 D HA -0.051 4.589 4.640 0.000 0.000 0.213 50 D C 0.531 176.789 176.300 -0.069 0.000 0.985 50 D CA 0.402 54.363 54.000 -0.065 0.000 0.879 50 D CB 0.231 41.002 40.800 -0.049 0.000 0.919 50 D HN -0.104 nan 8.370 nan 0.000 0.526 51 K N 0.883 121.227 120.400 -0.093 0.000 2.090 51 K HA 0.248 4.568 4.320 0.000 0.000 0.249 51 K C 0.045 176.582 176.600 -0.105 0.000 0.995 51 K CA -0.589 55.640 56.287 -0.096 0.000 0.914 51 K CB 1.730 34.156 32.500 -0.123 0.000 1.057 51 K HN -0.024 nan 8.250 nan 0.000 0.462 52 S N 1.223 116.867 115.700 -0.093 0.000 2.564 52 S HA 0.125 4.595 4.470 0.000 0.000 0.278 52 S C -1.698 172.818 174.600 -0.139 0.000 1.333 52 S CA -1.104 57.040 58.200 -0.092 0.000 1.048 52 S CB 0.511 63.673 63.200 -0.063 0.000 0.900 52 S HN 0.209 nan 8.310 nan 0.000 0.505 53 P HA -0.021 nan 4.420 nan 0.000 0.221 53 P C -0.034 177.104 177.300 -0.270 0.000 1.145 53 P CA 1.045 64.035 63.100 -0.183 0.000 0.795 53 P CB 0.099 31.723 31.700 -0.128 0.000 0.775 54 D N -1.365 118.908 120.400 -0.210 0.000 2.559 54 D HA 0.074 4.714 4.640 0.000 0.000 0.234 54 D C 0.280 176.491 176.300 -0.147 0.000 1.226 54 D CA 0.198 54.045 54.000 -0.255 0.000 0.830 54 D CB 0.188 40.998 40.800 0.016 0.000 1.028 54 D HN 0.206 nan 8.370 nan 0.000 0.492 55 S N 0.683 116.268 115.700 -0.193 0.000 2.603 55 S HA 0.243 4.713 4.470 0.000 0.000 0.268 55 S C -1.316 173.284 174.600 -0.000 0.000 1.317 55 S CA -0.922 57.239 58.200 -0.064 0.000 1.012 55 S CB 2.004 65.152 63.200 -0.088 0.000 0.926 55 S HN -0.124 nan 8.310 nan 0.000 0.539 56 P HA -0.108 nan 4.420 nan 0.000 0.219 56 P C 0.764 178.111 177.300 0.078 0.000 1.146 56 P CA 1.228 64.413 63.100 0.143 0.000 0.808 56 P CB 0.036 31.792 31.700 0.094 0.000 0.779 57 E N -0.738 119.455 120.200 -0.013 0.000 2.072 57 E HA -0.085 4.265 4.350 0.000 0.000 0.191 57 E C 2.212 178.673 176.600 -0.232 0.000 0.985 57 E CA 1.196 57.533 56.400 -0.106 0.000 0.801 57 E CB -0.671 28.917 29.700 -0.186 0.000 0.750 57 E HN 0.096 nan 8.360 nan 0.000 0.452 58 M N -0.262 119.191 119.600 -0.245 0.000 2.229 58 M HA -0.084 4.396 4.480 0.000 0.000 0.264 58 M C 1.729 177.931 176.300 -0.163 0.000 1.063 58 M CA 1.625 56.771 55.300 -0.256 0.000 1.114 58 M CB -0.924 31.473 32.600 -0.337 0.000 1.387 58 M HN 0.278 nan 8.290 nan 0.000 0.420 59 H N -0.925 118.108 119.070 -0.061 0.000 2.423 59 H HA -0.142 4.414 4.556 0.000 0.000 0.297 59 H C 1.843 177.175 175.328 0.006 0.000 1.075 59 H CA 1.479 57.501 56.048 -0.043 0.000 1.342 59 H CB 0.076 29.833 29.762 -0.008 0.000 1.395 59 H HN 0.378 nan 8.280 nan 0.000 0.530 60 D N -0.096 120.397 120.400 0.155 0.000 2.123 60 D HA -0.169 4.471 4.640 0.000 0.000 0.200 60 D C 1.944 178.370 176.300 0.210 0.000 0.976 60 D CA 0.558 54.670 54.000 0.188 0.000 0.831 60 D CB -0.166 40.776 40.800 0.236 0.000 0.974 60 D HN 0.254 nan 8.370 nan 0.000 0.469 61 F N 1.300 121.231 119.950 -0.031 0.000 2.095 61 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 61 F C 2.240 178.007 175.800 -0.056 0.000 1.104 61 F CA 1.540 59.506 58.000 -0.057 0.000 1.232 61 F CB -0.204 38.640 39.000 -0.259 0.000 0.987 61 F HN -0.160 nan 8.300 nan 0.000 0.475 62 R N -0.892 119.446 120.500 -0.269 0.000 2.075 62 R HA -0.201 4.139 4.340 0.000 0.000 0.232 62 R C 2.514 178.592 176.300 -0.370 0.000 1.126 62 R CA 1.429 57.157 56.100 -0.619 0.000 0.963 62 R CB -1.062 28.650 30.300 -0.980 0.000 0.858 62 R HN 0.470 nan 8.270 nan 0.000 0.435 63 H N 0.108 119.059 119.070 -0.197 0.000 2.387 63 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 63 H C 1.834 177.228 175.328 0.109 0.000 1.099 63 H CA 1.784 57.883 56.048 0.086 0.000 1.315 63 H CB -0.081 29.785 29.762 0.173 0.000 1.380 63 H HN 0.316 nan 8.280 nan 0.000 0.513 64 G N -0.625 108.182 108.800 0.012 0.000 2.462 64 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 64 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 64 G C 1.458 176.190 174.900 -0.280 0.000 1.121 64 G CA 0.500 45.508 45.100 -0.153 0.000 0.758 64 G HN 0.381 nan 8.290 nan 0.000 0.559 65 F N -1.339 118.553 119.950 -0.098 0.000 2.335 65 F HA 0.188 4.715 4.527 0.000 0.000 0.296 65 F C 2.358 178.259 175.800 0.169 0.000 1.091 65 F CA -0.083 57.918 58.000 0.002 0.000 1.399 65 F CB 0.040 39.041 39.000 0.003 0.000 1.067 65 F HN 0.048 nan 8.300 nan 0.000 0.520 66 W N 0.370 121.804 121.300 0.223 0.000 2.358 66 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 66 W C 2.219 178.713 176.519 -0.041 0.000 1.208 66 W CA 0.802 58.181 57.345 0.057 0.000 1.274 66 W CB -0.922 28.523 29.460 -0.026 0.000 1.138 66 W HN -0.053 nan 8.180 nan 0.000 0.515 67 I N -0.363 120.281 120.570 0.123 0.000 2.179 67 I HA -0.254 3.917 4.170 0.000 0.000 0.242 67 I C 2.342 178.495 176.117 0.059 0.000 1.088 67 I CA 1.116 62.441 61.300 0.042 0.000 1.357 67 I CB -1.649 36.355 38.000 0.008 0.000 1.051 67 I HN -0.053 nan 8.210 nan 0.000 0.409 68 L N 0.882 122.139 121.223 0.056 0.000 2.046 68 L HA -0.123 4.217 4.340 0.000 0.000 0.208 68 L C 2.364 179.294 176.870 0.100 0.000 1.077 68 L CA 1.685 56.558 54.840 0.055 0.000 0.747 68 L CB -0.385 41.697 42.059 0.039 0.000 0.896 68 L HN 0.078 nan 8.230 nan 0.000 0.432 69 I N -0.956 119.702 120.570 0.148 0.000 2.493 69 I HA -0.175 3.995 4.170 0.000 0.000 0.254 69 I C 2.293 178.478 176.117 0.114 0.000 1.160 69 I CA 1.092 62.472 61.300 0.133 0.000 1.445 69 I CB -0.777 37.318 38.000 0.159 0.000 1.086 69 I HN 0.401 nan 8.210 nan 0.000 0.433 70 G N -0.201 108.665 108.800 0.110 0.000 2.430 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 70 G C 1.541 176.510 174.900 0.115 0.000 1.146 70 G CA 0.114 45.288 45.100 0.122 0.000 0.793 70 G HN 0.378 nan 8.290 nan 0.000 0.537 71 Q N -0.448 119.398 119.800 0.077 0.000 2.311 71 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 71 Q C 2.350 178.382 176.000 0.053 0.000 0.954 71 Q CA 0.407 56.239 55.803 0.049 0.000 0.885 71 Q CB 0.041 28.798 28.738 0.033 0.000 0.963 71 Q HN 0.514 nan 8.270 nan 0.000 0.471 72 I N -0.407 120.208 120.570 0.075 0.000 2.480 72 I HA -0.220 3.950 4.170 0.000 0.000 0.251 72 I C 2.422 178.590 176.117 0.084 0.000 1.124 72 I CA 0.801 62.140 61.300 0.065 0.000 1.444 72 I CB -0.362 37.676 38.000 0.064 0.000 1.098 72 I HN 0.316 nan 8.210 nan 0.000 0.428 73 H N 0.874 119.936 119.070 -0.013 0.000 2.319 73 H HA -0.277 4.279 4.556 0.000 0.000 0.297 73 H C 1.737 177.053 175.328 -0.020 0.000 1.097 73 H CA 2.247 58.268 56.048 -0.045 0.000 1.285 73 H CB 0.182 29.940 29.762 -0.007 0.000 1.368 73 H HN 0.285 nan 8.280 nan 0.000 0.495 74 D N -0.253 120.116 120.400 -0.053 0.000 2.123 74 D HA -0.014 4.626 4.640 0.000 0.000 0.200 74 D C 2.345 178.641 176.300 -0.005 0.000 0.976 74 D CA 1.192 55.144 54.000 -0.081 0.000 0.831 74 D CB -0.236 40.522 40.800 -0.070 0.000 0.974 74 D HN 0.487 nan 8.370 nan 0.000 0.469 75 A N 0.168 122.991 122.820 0.005 0.000 1.940 75 A HA -0.150 4.170 4.320 0.000 0.000 0.219 75 A C 2.056 179.646 177.584 0.010 0.000 1.176 75 A CA 1.171 53.215 52.037 0.011 0.000 0.631 75 A CB -0.743 18.266 19.000 0.015 0.000 0.814 75 A HN 0.374 nan 8.150 nan 0.000 0.446 76 L N -1.030 120.188 121.223 -0.009 0.000 2.056 76 L HA -0.117 4.223 4.340 0.000 0.000 0.207 76 L C 2.292 179.145 176.870 -0.028 0.000 1.078 76 L CA 2.076 56.896 54.840 -0.034 0.000 0.749 76 L CB -0.866 41.152 42.059 -0.068 0.000 0.901 76 L HN 0.491 nan 8.230 nan 0.000 0.433 77 H N -0.243 118.824 119.070 -0.005 0.000 2.319 77 H HA -0.151 4.405 4.556 0.000 0.000 0.299 77 H C 2.342 177.659 175.328 -0.019 0.000 1.092 77 H CA 2.241 58.278 56.048 -0.019 0.000 1.302 77 H CB -0.307 29.412 29.762 -0.073 0.000 1.373 77 H HN 0.343 nan 8.280 nan 0.000 0.497 78 L N 0.002 121.288 121.223 0.105 0.000 1.989 78 L HA -0.171 4.169 4.340 0.000 0.000 0.211 78 L C 2.886 179.778 176.870 0.038 0.000 1.071 78 L CA 1.123 55.993 54.840 0.050 0.000 0.749 78 L CB -0.642 41.433 42.059 0.028 0.000 0.890 78 L HN 0.202 nan 8.230 nan 0.000 0.431 79 A N -0.157 122.681 122.820 0.029 0.000 2.084 79 A HA -0.249 4.071 4.320 0.000 0.000 0.221 79 A C 1.919 179.516 177.584 0.022 0.000 1.161 79 A CA 2.214 54.263 52.037 0.020 0.000 0.653 79 A CB -0.860 18.147 19.000 0.012 0.000 0.802 79 A HN 0.586 nan 8.150 nan 0.000 0.457 80 N N -0.894 117.826 118.700 0.034 0.000 2.376 80 N HA -0.032 4.708 4.740 0.000 0.000 0.177 80 N C 1.074 176.608 175.510 0.041 0.000 1.024 80 N CA 0.635 53.708 53.050 0.039 0.000 0.893 80 N CB 0.009 38.531 38.487 0.059 0.000 0.980 80 N HN 0.584 nan 8.380 nan 0.000 0.439 81 E N -0.141 120.085 120.200 0.042 0.000 2.494 81 E HA 0.087 4.437 4.350 0.000 0.000 0.193 81 E C 0.925 177.537 176.600 0.019 0.000 1.074 81 E CA 0.090 56.508 56.400 0.029 0.000 0.867 81 E CB 0.242 29.957 29.700 0.025 0.000 0.924 81 E HN 0.396 nan 8.360 nan 0.000 0.502 82 G N 2.153 110.964 108.800 0.018 0.000 2.184 82 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 82 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 82 G C 0.284 175.191 174.900 0.011 0.000 0.975 82 G CA 0.190 45.298 45.100 0.013 0.000 0.642 82 G HN 0.243 nan 8.290 nan 0.000 0.536 83 K N 1.212 121.619 120.400 0.012 0.000 2.121 83 K HA 0.439 4.759 4.320 0.000 0.000 0.235 83 K C 1.679 178.285 176.600 0.010 0.000 1.200 83 K CA -0.125 56.168 56.287 0.009 0.000 1.115 83 K CB 0.800 33.305 32.500 0.009 0.000 1.474 83 K HN 0.168 nan 8.250 nan 0.000 0.295 84 V N 1.772 121.692 119.914 0.009 0.000 2.295 84 V HA -0.282 3.838 4.120 0.000 0.000 0.246 84 V C 2.270 178.369 176.094 0.008 0.000 1.049 84 V CA 1.646 63.952 62.300 0.009 0.000 1.024 84 V CB -0.301 31.526 31.823 0.008 0.000 0.648 84 V HN 0.595 nan 8.190 nan 0.000 0.447 85 K N -0.158 120.246 120.400 0.006 0.000 2.032 85 K HA -0.229 4.091 4.320 0.000 0.000 0.209 85 K C 2.203 178.807 176.600 0.006 0.000 1.048 85 K CA 1.888 58.179 56.287 0.006 0.000 0.927 85 K CB -0.152 32.351 32.500 0.004 0.000 0.712 85 K HN 0.464 nan 8.250 nan 0.000 0.441 86 E N 0.109 120.312 120.200 0.005 0.000 2.038 86 E HA -0.215 4.135 4.350 0.000 0.000 0.195 86 E C 1.845 178.449 176.600 0.006 0.000 1.000 86 E CA 1.563 57.966 56.400 0.005 0.000 0.803 86 E CB -0.270 29.432 29.700 0.004 0.000 0.750 86 E HN 0.385 nan 8.360 nan 0.000 0.448 87 A N 0.749 123.574 122.820 0.009 0.000 1.892 87 A HA -0.327 3.993 4.320 0.000 0.000 0.218 87 A C 2.110 179.700 177.584 0.010 0.000 1.188 87 A CA 1.949 53.993 52.037 0.011 0.000 0.631 87 A CB -0.649 18.358 19.000 0.012 0.000 0.822 87 A HN 0.251 nan 8.150 nan 0.000 0.447 88 Q N -1.011 118.794 119.800 0.009 0.000 2.170 88 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 88 Q C 2.385 178.390 176.000 0.009 0.000 0.976 88 Q CA 1.178 56.987 55.803 0.010 0.000 0.858 88 Q CB -0.329 28.415 28.738 0.009 0.000 0.907 88 Q HN 0.726 nan 8.270 nan 0.000 0.433 89 A N 0.876 123.700 122.820 0.007 0.000 1.872 89 A HA -0.047 4.273 4.320 0.000 0.000 0.214 89 A C 2.279 179.867 177.584 0.006 0.000 1.187 89 A CA 1.359 53.400 52.037 0.006 0.000 0.614 89 A CB -0.753 18.249 19.000 0.004 0.000 0.826 89 A HN 0.384 nan 8.150 nan 0.000 0.442 90 A N -0.157 122.666 122.820 0.006 0.000 1.978 90 A HA 0.145 4.465 4.320 0.000 0.000 0.220 90 A C 2.419 180.008 177.584 0.008 0.000 1.170 90 A CA 2.075 54.115 52.037 0.006 0.000 0.636 90 A CB -0.832 18.171 19.000 0.006 0.000 0.810 90 A HN 0.987 nan 8.150 nan 0.000 0.448 91 A N -0.666 122.160 122.820 0.010 0.000 1.897 91 A HA -0.084 4.236 4.320 0.000 0.000 0.215 91 A C 1.937 179.528 177.584 0.011 0.000 1.181 91 A CA 1.468 53.512 52.037 0.013 0.000 0.620 91 A CB -0.385 18.624 19.000 0.015 0.000 0.821 91 A HN 0.393 nan 8.150 nan 0.000 0.443 92 E N -0.176 120.029 120.200 0.010 0.000 2.204 92 E HA -0.216 4.134 4.350 0.000 0.000 0.195 92 E C 2.062 178.665 176.600 0.005 0.000 0.990 92 E CA 1.156 57.561 56.400 0.009 0.000 0.821 92 E CB -0.268 29.436 29.700 0.008 0.000 0.750 92 E HN 0.775 nan 8.360 nan 0.000 0.477 93 Q N 0.038 119.841 119.800 0.004 0.000 2.119 93 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 93 Q C 2.164 178.162 176.000 -0.003 0.000 0.972 93 Q CA 1.032 56.836 55.803 0.001 0.000 0.847 93 Q CB -0.104 28.635 28.738 0.002 0.000 0.903 93 Q HN 0.232 nan 8.270 nan 0.000 0.433 94 L N -0.875 120.348 121.223 -0.000 0.000 2.549 94 L HA -0.084 4.256 4.340 0.000 0.000 0.230 94 L C 1.562 178.419 176.870 -0.022 0.000 1.162 94 L CA 1.446 56.283 54.840 -0.006 0.000 0.834 94 L CB -0.431 41.631 42.059 0.005 0.000 0.947 94 L HN -0.082 nan 8.230 nan 0.000 0.452 95 K N -0.270 120.121 120.400 -0.015 0.000 2.148 95 K HA -0.094 4.226 4.320 0.000 0.000 0.204 95 K C 2.091 178.668 176.600 -0.037 0.000 1.050 95 K CA 1.447 57.722 56.287 -0.020 0.000 0.942 95 K CB -0.448 32.051 32.500 -0.002 0.000 0.724 95 K HN 0.467 nan 8.250 nan 0.000 0.446 96 C N 0.431 119.714 119.300 -0.028 0.000 2.413 96 C HA -0.119 4.341 4.460 0.000 0.000 0.277 96 C C 2.651 177.609 174.990 -0.055 0.000 1.265 96 C CA 1.187 60.186 59.018 -0.031 0.000 1.752 96 C CB -0.775 26.955 27.740 -0.017 0.000 1.998 96 C HN 0.531 nan 8.230 nan 0.000 0.489 97 T N -0.613 113.904 114.554 -0.063 0.000 2.942 97 T HA -0.115 4.235 4.350 0.000 0.000 0.265 97 T C 1.764 176.359 174.700 -0.175 0.000 1.062 97 T CA 1.527 63.571 62.100 -0.094 0.000 1.139 97 T CB -0.292 68.532 68.868 -0.073 0.000 0.883 97 T HN 0.628 nan 8.240 nan 0.000 0.468 98 C N 1.719 120.906 119.300 -0.189 0.000 2.432 98 C HA -0.034 4.426 4.460 0.000 0.000 0.277 98 C C 2.715 177.391 174.990 -0.523 0.000 1.249 98 C CA 0.303 59.110 59.018 -0.352 0.000 1.725 98 C CB -1.318 26.301 27.740 -0.201 0.000 2.028 98 C HN 0.626 nan 8.230 nan 0.000 0.477 99 N N 0.818 119.377 118.700 -0.235 0.000 2.120 99 N HA -0.138 4.602 4.740 0.000 0.000 0.188 99 N C 1.909 177.344 175.510 -0.125 0.000 1.024 99 N CA 1.317 54.296 53.050 -0.119 0.000 0.852 99 N CB -0.185 38.284 38.487 -0.030 0.000 1.003 99 N HN 0.501 nan 8.380 nan 0.000 0.424 100 A N 1.041 123.783 122.820 -0.129 0.000 1.870 100 A HA -0.297 4.023 4.320 0.000 0.000 0.219 100 A C 2.681 180.178 177.584 -0.145 0.000 1.224 100 A CA 1.882 53.852 52.037 -0.111 0.000 0.650 100 A CB -1.495 17.452 19.000 -0.088 0.000 0.836 100 A HN 0.592 nan 8.150 nan 0.000 0.454 101 C N -0.974 118.220 119.300 -0.177 0.000 2.413 101 C HA -0.163 4.297 4.460 0.000 0.000 0.276 101 C C 2.583 177.542 174.990 -0.051 0.000 1.248 101 C CA 1.511 60.453 59.018 -0.127 0.000 1.742 101 C CB -1.820 25.834 27.740 -0.142 0.000 2.017 101 C HN 0.735 nan 8.230 nan 0.000 0.481 102 H N -0.399 118.643 119.070 -0.046 0.000 2.319 102 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 102 H C 2.321 177.603 175.328 -0.077 0.000 1.092 102 H CA 1.769 57.801 56.048 -0.026 0.000 1.302 102 H CB -0.245 29.512 29.762 -0.007 0.000 1.373 102 H HN 0.600 nan 8.280 nan 0.000 0.497 103 Q N 0.386 120.203 119.800 0.027 0.000 2.443 103 Q HA -0.131 4.209 4.340 0.000 0.000 0.213 103 Q C 1.585 177.501 176.000 -0.139 0.000 0.982 103 Q CA 1.081 56.858 55.803 -0.043 0.000 0.894 103 Q CB 0.191 28.897 28.738 -0.053 0.000 0.947 103 Q HN 0.484 nan 8.270 nan 0.000 0.480 104 K N -1.428 118.797 120.400 -0.293 0.000 2.329 104 K HA 0.066 4.386 4.320 0.000 0.000 0.198 104 K C 0.711 176.964 176.600 -0.578 0.000 1.085 104 K CA 0.624 56.540 56.287 -0.619 0.000 0.961 104 K CB 0.626 32.413 32.500 -1.187 0.000 0.971 104 K HN 0.233 nan 8.250 nan 0.000 0.502 105 Y N 0.175 120.519 120.300 0.073 0.000 2.563 105 Y HA 0.257 4.807 4.550 0.000 0.000 0.250 105 Y C 0.953 176.875 175.900 0.038 0.000 1.126 105 Y CA -0.840 57.285 58.100 0.042 0.000 1.231 105 Y CB 0.730 39.217 38.460 0.046 0.000 1.288 105 Y HN -0.119 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.597 120.500 0.162 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.147 56.100 0.079 0.000 0.921 106 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535