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 3m4b_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG 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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 D N 1.245 121.642 120.400 -0.005 0.000 2.433 2 D HA 0.317 4.957 4.640 -0.001 0.000 0.255 2 D C 1.426 177.730 176.300 0.008 0.000 1.226 2 D CA -0.544 53.453 54.000 -0.006 0.000 1.015 2 D CB 0.330 41.127 40.800 -0.005 0.000 1.091 2 D HN 0.411 nan 8.370 nan 0.000 0.527 3 L N -0.304 120.930 121.223 0.018 0.000 1.978 3 L HA -0.270 4.070 4.340 -0.001 0.000 0.218 3 L C 2.344 179.257 176.870 0.071 0.000 1.075 3 L CA 1.890 56.764 54.840 0.057 0.000 0.767 3 L CB -0.359 41.754 42.059 0.091 0.000 0.890 3 L HN 0.473 nan 8.230 nan 0.000 0.434 4 E N -0.374 119.858 120.200 0.053 0.000 2.114 4 E HA -0.288 4.062 4.350 -0.001 0.000 0.199 4 E C 1.735 178.360 176.600 0.043 0.000 1.008 4 E CA 1.704 58.131 56.400 0.045 0.000 0.810 4 E CB -0.246 29.469 29.700 0.026 0.000 0.739 4 E HN 0.590 nan 8.360 nan 0.000 0.456 5 D N 0.446 120.865 120.400 0.032 0.000 2.117 5 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 5 D C 1.699 178.021 176.300 0.037 0.000 0.987 5 D CA 0.739 54.756 54.000 0.028 0.000 0.829 5 D CB -0.388 40.423 40.800 0.017 0.000 0.961 5 D HN 0.107 nan 8.370 nan 0.000 0.460 6 N N 0.269 118.994 118.700 0.042 0.000 2.166 6 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 6 N C 1.819 177.379 175.510 0.084 0.000 1.019 6 N CA 0.684 53.764 53.050 0.052 0.000 0.856 6 N CB -0.203 38.305 38.487 0.035 0.000 0.993 6 N HN 0.187 nan 8.380 nan 0.000 0.426 7 M N 0.760 120.421 119.600 0.103 0.000 2.117 7 M HA -0.109 4.371 4.480 -0.001 0.000 0.262 7 M C 2.062 178.414 176.300 0.088 0.000 1.065 7 M CA 1.169 56.543 55.300 0.123 0.000 1.114 7 M CB -1.019 31.657 32.600 0.128 0.000 1.361 7 M HN 0.095 nan 8.290 nan 0.000 0.408 8 E N 0.273 120.510 120.200 0.062 0.000 2.051 8 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 8 E C 1.767 178.395 176.600 0.047 0.000 0.991 8 E CA 2.172 58.601 56.400 0.047 0.000 0.799 8 E CB -0.220 29.500 29.700 0.034 0.000 0.748 8 E HN 0.424 nan 8.360 nan 0.000 0.449 9 T N 1.141 115.724 114.554 0.047 0.000 2.665 9 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 9 T C 1.591 176.322 174.700 0.053 0.000 1.035 9 T CA 1.353 63.480 62.100 0.045 0.000 1.151 9 T CB -0.326 68.568 68.868 0.043 0.000 0.862 9 T HN 0.051 nan 8.240 nan 0.000 0.438 10 L N 1.777 123.042 121.223 0.070 0.000 1.989 10 L HA -0.067 4.273 4.340 -0.001 0.000 0.211 10 L C 2.381 179.290 176.870 0.065 0.000 1.071 10 L CA 1.658 56.545 54.840 0.077 0.000 0.749 10 L CB -1.381 40.743 42.059 0.108 0.000 0.890 10 L HN 0.238 nan 8.230 nan 0.000 0.431 11 N N -0.165 118.577 118.700 0.069 0.000 2.106 11 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 11 N C 1.501 177.038 175.510 0.044 0.000 1.029 11 N CA 1.628 54.714 53.050 0.060 0.000 0.848 11 N CB -0.127 38.398 38.487 0.063 0.000 1.007 11 N HN 0.344 nan 8.380 nan 0.000 0.423 12 D N -0.589 119.835 120.400 0.040 0.000 2.149 12 D HA -0.072 4.568 4.640 -0.001 0.000 0.198 12 D C 1.433 177.751 176.300 0.029 0.000 0.990 12 D CA 0.920 54.938 54.000 0.031 0.000 0.839 12 D CB -0.054 40.763 40.800 0.028 0.000 0.948 12 D HN 0.337 nan 8.370 nan 0.000 0.460 13 N N -0.181 118.539 118.700 0.032 0.000 2.395 13 N HA -0.029 4.711 4.740 -0.001 0.000 0.175 13 N C 1.578 177.105 175.510 0.028 0.000 1.029 13 N CA 0.034 53.102 53.050 0.029 0.000 0.897 13 N CB 0.142 38.649 38.487 0.033 0.000 0.991 13 N HN 0.097 nan 8.380 nan 0.000 0.441 14 L N 2.423 123.665 121.223 0.032 0.000 2.012 14 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 14 L C 1.992 178.876 176.870 0.023 0.000 1.073 14 L CA 1.771 56.627 54.840 0.028 0.000 0.748 14 L CB -0.440 41.637 42.059 0.031 0.000 0.891 14 L HN 0.023 nan 8.230 nan 0.000 0.431 15 K N -1.628 118.786 120.400 0.023 0.000 2.097 15 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 15 K C 1.968 178.578 176.600 0.017 0.000 1.050 15 K CA 1.264 57.563 56.287 0.019 0.000 0.938 15 K CB -0.330 32.181 32.500 0.019 0.000 0.718 15 K HN 0.185 nan 8.250 nan 0.000 0.442 16 V N 2.023 121.948 119.914 0.017 0.000 2.332 16 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 16 V C 2.171 178.273 176.094 0.014 0.000 1.055 16 V CA 1.707 64.016 62.300 0.015 0.000 1.038 16 V CB -0.392 31.441 31.823 0.016 0.000 0.651 16 V HN 0.275 nan 8.190 nan 0.000 0.450 17 I N -0.385 120.194 120.570 0.015 0.000 2.286 17 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 17 I C 2.472 178.596 176.117 0.012 0.000 1.115 17 I CA 1.517 62.825 61.300 0.014 0.000 1.392 17 I CB -0.334 37.676 38.000 0.017 0.000 1.065 17 I HN 0.352 nan 8.210 nan 0.000 0.418 18 E N 1.004 121.211 120.200 0.013 0.000 2.150 18 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 18 E C 1.814 178.420 176.600 0.009 0.000 0.985 18 E CA 1.185 57.592 56.400 0.011 0.000 0.814 18 E CB 0.104 29.811 29.700 0.012 0.000 0.752 18 E HN 0.543 nan 8.360 nan 0.000 0.466 19 K N -0.545 119.861 120.400 0.009 0.000 2.358 19 K HA 0.370 4.689 4.320 -0.001 0.000 0.197 19 K C 0.318 176.922 176.600 0.007 0.000 1.025 19 K CA 0.058 56.350 56.287 0.008 0.000 1.104 19 K CB 0.831 33.336 32.500 0.008 0.000 0.855 19 K HN -0.070 nan 8.250 nan 0.000 0.531 20 A N 2.626 125.451 122.820 0.008 0.000 2.462 20 A HA 0.113 4.432 4.320 -0.001 0.000 0.243 20 A C -0.016 177.570 177.584 0.005 0.000 1.076 20 A CA 0.081 52.121 52.037 0.006 0.000 0.773 20 A CB 0.143 19.147 19.000 0.007 0.000 1.010 20 A HN 0.536 nan 8.150 nan 0.000 0.493 21 D N -0.517 119.885 120.400 0.004 0.000 2.563 21 D HA 0.143 4.782 4.640 -0.001 0.000 0.237 21 D C -0.419 175.882 176.300 0.001 0.000 1.282 21 D CA -0.100 53.901 54.000 0.003 0.000 0.816 21 D CB -0.694 40.108 40.800 0.003 0.000 1.066 21 D HN 0.628 nan 8.370 nan 0.000 0.501 22 N N -1.828 116.872 118.700 0.001 0.000 2.484 22 N HA 0.530 5.270 4.740 -0.001 0.000 0.269 22 N C 0.550 176.059 175.510 -0.002 0.000 1.237 22 N CA -0.593 52.457 53.050 -0.001 0.000 0.838 22 N CB 1.493 39.980 38.487 -0.002 0.000 1.593 22 N HN -0.147 nan 8.380 nan 0.000 0.485 23 A N 0.872 123.689 122.820 -0.005 0.000 1.933 23 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 23 A C 2.158 179.737 177.584 -0.008 0.000 1.175 23 A CA 2.038 54.070 52.037 -0.007 0.000 0.628 23 A CB -1.444 17.548 19.000 -0.012 0.000 0.814 23 A HN 0.880 nan 8.150 nan 0.000 0.444 24 A N -0.941 121.874 122.820 -0.008 0.000 1.902 24 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 24 A C 2.174 179.756 177.584 -0.004 0.000 1.181 24 A CA 1.865 53.897 52.037 -0.008 0.000 0.623 24 A CB -0.586 18.410 19.000 -0.007 0.000 0.818 24 A HN 0.644 nan 8.150 nan 0.000 0.443 25 Q N -0.416 119.384 119.800 -0.001 0.000 2.084 25 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 25 Q C 1.973 177.976 176.000 0.005 0.000 0.978 25 Q CA 2.045 57.849 55.803 0.003 0.000 0.844 25 Q CB -0.221 28.520 28.738 0.004 0.000 0.898 25 Q HN 0.438 nan 8.270 nan 0.000 0.426 26 V N 0.950 120.867 119.914 0.004 0.000 2.358 26 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 26 V C 2.195 178.293 176.094 0.006 0.000 1.047 26 V CA 1.832 64.136 62.300 0.007 0.000 1.035 26 V CB -0.520 31.306 31.823 0.006 0.000 0.658 26 V HN 0.318 nan 8.190 nan 0.000 0.452 27 K N 0.057 120.457 120.400 -0.001 0.000 1.991 27 K HA -0.282 4.038 4.320 -0.001 0.000 0.212 27 K C 2.033 178.633 176.600 -0.001 0.000 1.049 27 K CA 2.259 58.542 56.287 -0.006 0.000 0.932 27 K CB -0.476 32.014 32.500 -0.016 0.000 0.717 27 K HN 0.495 nan 8.250 nan 0.000 0.441 28 D N 0.138 120.538 120.400 0.000 0.000 2.123 28 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 28 D C 1.717 178.024 176.300 0.012 0.000 0.992 28 D CA 1.521 55.524 54.000 0.004 0.000 0.833 28 D CB 0.028 40.830 40.800 0.004 0.000 0.954 28 D HN 0.244 nan 8.370 nan 0.000 0.455 29 A N -0.041 122.787 122.820 0.014 0.000 1.902 29 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 29 A C 2.354 179.954 177.584 0.027 0.000 1.181 29 A CA 1.032 53.081 52.037 0.020 0.000 0.623 29 A CB -0.836 18.175 19.000 0.019 0.000 0.818 29 A HN 0.371 nan 8.150 nan 0.000 0.443 30 L N -0.614 120.625 121.223 0.027 0.000 2.362 30 L HA -0.098 4.241 4.340 -0.001 0.000 0.219 30 L C 2.453 179.349 176.870 0.043 0.000 1.134 30 L CA 1.334 56.197 54.840 0.038 0.000 0.807 30 L CB -0.415 41.666 42.059 0.037 0.000 0.927 30 L HN 0.344 nan 8.230 nan 0.000 0.447 31 T N -0.993 113.578 114.554 0.028 0.000 2.937 31 T HA -0.089 4.261 4.350 -0.001 0.000 0.260 31 T C 1.910 176.632 174.700 0.036 0.000 1.051 31 T CA 0.788 62.904 62.100 0.026 0.000 1.141 31 T CB 0.101 68.973 68.868 0.008 0.000 0.879 31 T HN 0.232 nan 8.240 nan 0.000 0.459 32 K N 0.891 121.310 120.400 0.032 0.000 2.057 32 K HA 0.077 4.397 4.320 -0.001 0.000 0.207 32 K C 2.307 178.933 176.600 0.043 0.000 1.049 32 K CA 1.160 57.467 56.287 0.033 0.000 0.931 32 K CB -0.190 32.327 32.500 0.028 0.000 0.714 32 K HN 0.308 nan 8.250 nan 0.000 0.440 33 M N 0.185 119.815 119.600 0.050 0.000 2.159 33 M HA -0.151 4.328 4.480 -0.001 0.000 0.263 33 M C 2.391 178.735 176.300 0.073 0.000 1.063 33 M CA 1.492 56.829 55.300 0.062 0.000 1.110 33 M CB -0.309 32.328 32.600 0.061 0.000 1.374 33 M HN 0.213 nan 8.290 nan 0.000 0.411 34 A N 0.409 123.279 122.820 0.083 0.000 1.902 34 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 34 A C 2.341 179.970 177.584 0.075 0.000 1.181 34 A CA 1.993 54.093 52.037 0.105 0.000 0.623 34 A CB -0.906 18.193 19.000 0.165 0.000 0.818 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 A N -0.485 122.371 122.820 0.060 0.000 1.968 35 A HA 0.274 4.594 4.320 -0.001 0.000 0.217 35 A C 2.425 180.026 177.584 0.028 0.000 1.169 35 A CA 1.752 53.815 52.037 0.043 0.000 0.638 35 A CB -0.782 18.240 19.000 0.037 0.000 0.812 35 A HN 0.972 nan 8.150 nan 0.000 0.446 36 A N -0.157 122.683 122.820 0.034 0.000 1.929 36 A HA 0.265 4.584 4.320 -0.001 0.000 0.216 36 A C 2.434 180.020 177.584 0.003 0.000 1.176 36 A CA 1.699 53.751 52.037 0.025 0.000 0.628 36 A CB -0.827 18.201 19.000 0.046 0.000 0.816 36 A HN 0.946 nan 8.150 nan 0.000 0.444 37 A N -0.191 122.651 122.820 0.037 0.000 1.969 37 A HA 0.254 4.573 4.320 -0.001 0.000 0.218 37 A C 2.427 179.955 177.584 -0.093 0.000 1.169 37 A CA 1.764 53.823 52.037 0.036 0.000 0.635 37 A CB -0.797 18.301 19.000 0.163 0.000 0.810 37 A HN 0.901 nan 8.150 nan 0.000 0.445 38 A N 0.002 122.804 122.820 -0.030 0.000 1.855 38 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 38 A C 1.903 179.501 177.584 0.025 0.000 1.191 38 A CA 1.993 54.022 52.037 -0.013 0.000 0.613 38 A CB -0.666 18.340 19.000 0.010 0.000 0.829 38 A HN 0.445 nan 8.150 nan 0.000 0.442 39 D N -0.095 120.297 120.400 -0.013 0.000 2.123 39 D HA -0.068 4.571 4.640 -0.001 0.000 0.196 39 D C 2.057 178.279 176.300 -0.130 0.000 0.992 39 D CA 1.575 55.558 54.000 -0.028 0.000 0.833 39 D CB -0.230 40.554 40.800 -0.026 0.000 0.954 39 D HN 0.333 nan 8.370 nan 0.000 0.455 40 A N -0.197 122.459 122.820 -0.274 0.000 1.933 40 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 40 A C 2.135 179.262 177.584 -0.762 0.000 1.175 40 A CA 1.573 53.297 52.037 -0.523 0.000 0.628 40 A CB -1.498 17.074 19.000 -0.714 0.000 0.814 40 A HN 0.586 nan 8.150 nan 0.000 0.444 41 W N 2.173 122.896 121.300 -0.962 0.000 2.308 41 W HA -0.311 4.348 4.660 -0.000 0.000 0.301 41 W C 2.225 178.575 176.519 -0.282 0.000 1.220 41 W CA 2.601 59.552 57.345 -0.658 0.000 1.240 41 W CB -0.492 28.677 29.460 -0.485 0.000 1.142 41 W HN 0.411 nan 8.180 nan 0.000 0.521 42 S N 0.040 115.338 115.700 -0.670 0.000 2.562 42 S HA 0.371 4.840 4.470 -0.001 0.000 0.221 42 S C 1.001 175.350 174.600 -0.418 0.000 0.975 42 S CA 0.108 57.820 58.200 -0.813 0.000 0.918 42 S CB -0.819 62.001 63.200 -0.633 0.000 0.772 42 S HN 0.397 nan 8.310 nan 0.000 0.531 43 A N 1.331 124.002 122.820 -0.248 0.000 2.287 43 A HA 0.612 4.931 4.320 -0.001 0.000 0.273 43 A C 0.137 177.639 177.584 -0.137 0.000 1.091 43 A CA -0.384 51.571 52.037 -0.137 0.000 0.817 43 A CB 0.296 19.260 19.000 -0.059 0.000 1.069 43 A HN 0.331 nan 8.150 nan 0.000 0.492 44 T N 3.445 117.890 114.554 -0.182 0.000 2.791 44 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 44 T C -2.524 172.015 174.700 -0.269 0.000 0.999 44 T CA -0.766 61.158 62.100 -0.292 0.000 0.952 44 T CB 1.179 69.909 68.868 -0.231 0.000 0.938 44 T HN 0.622 nan 8.240 nan 0.000 0.444 45 P HA 0.263 nan 4.420 nan 0.000 0.274 45 P C -2.213 174.992 177.300 -0.159 0.000 1.237 45 P CA -1.519 61.449 63.100 -0.221 0.000 0.793 45 P CB 0.614 32.157 31.700 -0.262 0.000 0.977 46 P HA -0.141 nan 4.420 nan 0.000 0.216 46 P C 1.194 178.461 177.300 -0.055 0.000 1.153 46 P CA 1.942 65.009 63.100 -0.055 0.000 0.858 46 P CB -0.115 31.571 31.700 -0.024 0.000 0.789 47 K N -0.976 119.403 120.400 -0.035 0.000 2.574 47 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 47 K C 1.022 177.597 176.600 -0.042 0.000 1.035 47 K CA 0.698 56.981 56.287 -0.007 0.000 0.982 47 K CB -0.239 32.299 32.500 0.064 0.000 0.795 47 K HN 0.275 nan 8.250 nan 0.000 0.491 48 L N -0.985 120.166 121.223 -0.120 0.000 3.410 48 L HA 0.122 4.462 4.340 -0.001 0.000 0.309 48 L C 1.047 177.821 176.870 -0.160 0.000 1.254 48 L CA -0.036 54.703 54.840 -0.167 0.000 1.048 48 L CB 0.467 42.337 42.059 -0.316 0.000 1.442 48 L HN 0.022 nan 8.230 nan 0.000 0.615 49 E N 1.144 121.269 120.200 -0.125 0.000 2.153 49 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 49 E C 1.399 177.949 176.600 -0.084 0.000 0.988 49 E CA 1.576 57.912 56.400 -0.106 0.000 0.811 49 E CB 0.096 29.746 29.700 -0.084 0.000 0.746 49 E HN 0.545 nan 8.360 nan 0.000 0.466 50 D N 1.014 121.373 120.400 -0.068 0.000 2.218 50 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 50 D C 0.488 176.753 176.300 -0.058 0.000 0.976 50 D CA 0.838 54.806 54.000 -0.052 0.000 0.853 50 D CB -0.007 40.771 40.800 -0.037 0.000 0.939 50 D HN -0.073 nan 8.370 nan 0.000 0.481 51 K N 1.250 121.604 120.400 -0.077 0.000 2.185 51 K HA 0.178 4.498 4.320 -0.001 0.000 0.271 51 K C 0.354 176.899 176.600 -0.092 0.000 1.013 51 K CA -0.368 55.869 56.287 -0.082 0.000 0.943 51 K CB 1.561 34.000 32.500 -0.101 0.000 0.998 51 K HN 0.112 nan 8.250 nan 0.000 0.468 52 S N 2.127 117.778 115.700 -0.082 0.000 2.572 52 S HA 0.125 4.595 4.470 -0.001 0.000 0.279 52 S C -1.676 172.857 174.600 -0.113 0.000 1.341 52 S CA -0.908 57.243 58.200 -0.082 0.000 1.043 52 S CB 0.567 63.728 63.200 -0.064 0.000 0.887 52 S HN 0.258 nan 8.310 nan 0.000 0.516 53 P HA 0.048 nan 4.420 nan 0.000 0.231 53 P C 0.298 177.510 177.300 -0.147 0.000 1.158 53 P CA 0.760 63.791 63.100 -0.116 0.000 0.763 53 P CB 0.082 31.733 31.700 -0.082 0.000 0.805 54 D N -1.410 118.882 120.400 -0.180 0.000 2.417 54 D HA -0.000 4.640 4.640 -0.001 0.000 0.207 54 D C 0.244 176.259 176.300 -0.475 0.000 1.075 54 D CA 0.138 53.968 54.000 -0.283 0.000 0.851 54 D CB -0.040 40.728 40.800 -0.055 0.000 0.976 54 D HN 0.036 nan 8.370 nan 0.000 0.505 55 S N 0.278 115.805 115.700 -0.289 0.000 2.566 55 S HA 0.056 4.525 4.470 -0.001 0.000 0.280 55 S C -1.511 172.934 174.600 -0.259 0.000 1.343 55 S CA -0.801 57.275 58.200 -0.207 0.000 1.036 55 S CB 1.214 64.341 63.200 -0.123 0.000 0.866 55 S HN -0.110 nan 8.310 nan 0.000 0.526 56 P HA -0.192 nan 4.420 nan 0.000 0.219 56 P C 1.237 178.589 177.300 0.086 0.000 1.158 56 P CA 1.763 64.906 63.100 0.070 0.000 0.895 56 P CB -0.030 31.723 31.700 0.089 0.000 0.792 57 E N -1.496 118.726 120.200 0.038 0.000 2.023 57 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 57 E C 2.058 178.583 176.600 -0.124 0.000 1.003 57 E CA 1.407 57.811 56.400 0.007 0.000 0.809 57 E CB -0.877 28.807 29.700 -0.027 0.000 0.755 57 E HN 0.118 nan 8.360 nan 0.000 0.449 58 M N -0.103 119.410 119.600 -0.145 0.000 2.108 58 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 58 M C 2.096 178.467 176.300 0.118 0.000 1.066 58 M CA 1.742 56.987 55.300 -0.090 0.000 1.107 58 M CB -1.382 31.125 32.600 -0.155 0.000 1.356 58 M HN 0.332 nan 8.290 nan 0.000 0.406 59 H N -0.789 118.359 119.070 0.130 0.000 2.319 59 H HA -0.198 4.357 4.556 -0.001 0.000 0.297 59 H C 1.909 177.410 175.328 0.288 0.000 1.097 59 H CA 1.444 57.624 56.048 0.220 0.000 1.285 59 H CB -0.094 29.774 29.762 0.177 0.000 1.368 59 H HN 0.372 nan 8.280 nan 0.000 0.495 60 D N 0.053 120.677 120.400 0.373 0.000 2.178 60 D HA -0.158 4.481 4.640 -0.001 0.000 0.202 60 D C 1.966 178.535 176.300 0.447 0.000 0.974 60 D CA 0.599 54.843 54.000 0.407 0.000 0.841 60 D CB -0.209 40.823 40.800 0.387 0.000 0.953 60 D HN 0.268 nan 8.370 nan 0.000 0.478 61 F N 1.071 121.067 119.950 0.077 0.000 2.084 61 F HA 0.019 4.546 4.527 0.000 0.000 0.296 61 F C 2.359 178.231 175.800 0.121 0.000 1.111 61 F CA 1.375 59.351 58.000 -0.039 0.000 1.224 61 F CB -0.116 38.685 39.000 -0.332 0.000 0.991 61 F HN -0.188 nan 8.300 nan 0.000 0.471 62 R N -0.584 120.085 120.500 0.282 0.000 2.096 62 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 62 R C 2.529 178.859 176.300 0.049 0.000 1.127 62 R CA 1.418 57.618 56.100 0.167 0.000 0.968 62 R CB -1.169 29.184 30.300 0.089 0.000 0.861 62 R HN 0.538 nan 8.270 nan 0.000 0.440 63 H N 0.251 119.486 119.070 0.274 0.000 2.457 63 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 63 H C 1.715 177.184 175.328 0.236 0.000 1.092 63 H CA 1.732 58.119 56.048 0.565 0.000 1.309 63 H CB -0.155 29.896 29.762 0.480 0.000 1.382 63 H HN 0.259 nan 8.280 nan 0.000 0.535 64 G N -0.283 108.365 108.800 -0.255 0.000 2.422 64 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 64 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 64 G C 1.492 176.116 174.900 -0.460 0.000 1.140 64 G CA 0.484 45.283 45.100 -0.503 0.000 0.775 64 G HN 0.415 nan 8.290 nan 0.000 0.545 65 F N -0.769 119.032 119.950 -0.248 0.000 2.187 65 F HA 0.110 4.636 4.527 -0.001 0.000 0.295 65 F C 2.557 178.277 175.800 -0.133 0.000 1.091 65 F CA 0.314 58.193 58.000 -0.202 0.000 1.308 65 F CB -0.108 38.777 39.000 -0.192 0.000 1.030 65 F HN 0.042 nan 8.300 nan 0.000 0.487 66 W N -0.194 121.108 121.300 0.003 0.000 2.304 66 W HA -0.294 4.365 4.660 -0.002 0.000 0.315 66 W C 2.762 179.196 176.519 -0.143 0.000 1.233 66 W CA 1.430 58.707 57.345 -0.112 0.000 1.261 66 W CB -1.457 27.952 29.460 -0.084 0.000 1.150 66 W HN 0.119 nan 8.180 nan 0.000 0.494 67 C N -0.260 119.074 119.300 0.056 0.000 2.457 67 C HA -0.141 4.318 4.460 -0.001 0.000 0.278 67 C C 2.814 177.765 174.990 -0.065 0.000 1.309 67 C CA 0.881 59.865 59.018 -0.057 0.000 1.735 67 C CB -1.443 26.181 27.740 -0.194 0.000 1.992 67 C HN 0.227 nan 8.230 nan 0.000 0.493 68 L N 1.007 122.182 121.223 -0.080 0.000 2.027 68 L HA 0.023 4.363 4.340 -0.001 0.000 0.206 68 L C 2.257 179.118 176.870 -0.014 0.000 1.074 68 L CA 1.992 56.798 54.840 -0.056 0.000 0.745 68 L CB -0.633 41.386 42.059 -0.066 0.000 0.898 68 L HN 0.363 nan 8.230 nan 0.000 0.433 69 I N -0.599 119.966 120.570 -0.009 0.000 2.163 69 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 69 I C 2.505 178.532 176.117 -0.150 0.000 1.085 69 I CA 1.388 62.643 61.300 -0.075 0.000 1.347 69 I CB -1.265 36.664 38.000 -0.119 0.000 1.044 69 I HN 0.430 nan 8.210 nan 0.000 0.408 70 G N 0.212 108.948 108.800 -0.107 0.000 2.514 70 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 70 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 70 G C 1.553 176.445 174.900 -0.012 0.000 1.198 70 G CA 0.790 45.842 45.100 -0.079 0.000 0.780 70 G HN 0.422 nan 8.290 nan 0.000 0.565 71 Q N -0.226 119.570 119.800 -0.008 0.000 2.124 71 Q HA -0.002 4.338 4.340 -0.001 0.000 0.202 71 Q C 2.626 178.655 176.000 0.048 0.000 0.977 71 Q CA 0.993 56.803 55.803 0.012 0.000 0.850 71 Q CB -0.212 28.522 28.738 -0.007 0.000 0.901 71 Q HN 0.558 nan 8.270 nan 0.000 0.429 72 I N -0.092 120.514 120.570 0.060 0.000 2.163 72 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 72 I C 2.166 178.397 176.117 0.190 0.000 1.085 72 I CA 1.389 62.754 61.300 0.109 0.000 1.347 72 I CB -0.315 37.756 38.000 0.117 0.000 1.044 72 I HN 0.332 nan 8.210 nan 0.000 0.408 73 H N 0.022 119.110 119.070 0.029 0.000 2.353 73 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 73 H C 2.381 177.744 175.328 0.057 0.000 1.090 73 H CA 0.938 57.011 56.048 0.041 0.000 1.327 73 H CB 0.056 29.835 29.762 0.028 0.000 1.383 73 H HN 0.396 nan 8.280 nan 0.000 0.508 74 A N 1.389 124.302 122.820 0.155 0.000 1.883 74 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 74 A C 2.622 180.268 177.584 0.103 0.000 1.186 74 A CA 1.643 53.734 52.037 0.089 0.000 0.624 74 A CB -0.947 18.077 19.000 0.039 0.000 0.822 74 A HN 0.475 nan 8.150 nan 0.000 0.444 75 A N -0.623 122.248 122.820 0.085 0.000 1.883 75 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 75 A C 2.153 179.778 177.584 0.068 0.000 1.186 75 A CA 1.835 53.912 52.037 0.066 0.000 0.624 75 A CB -0.732 18.299 19.000 0.053 0.000 0.822 75 A HN 0.701 nan 8.150 nan 0.000 0.444 76 L N -0.656 120.611 121.223 0.073 0.000 2.042 76 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 76 L C 2.408 179.300 176.870 0.037 0.000 1.076 76 L CA 2.631 57.493 54.840 0.037 0.000 0.749 76 L CB -0.854 41.207 42.059 0.004 0.000 0.893 76 L HN 0.628 nan 8.230 nan 0.000 0.432 77 H N -0.635 118.425 119.070 -0.017 0.000 2.352 77 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 77 H C 2.274 177.596 175.328 -0.010 0.000 1.097 77 H CA 2.369 58.406 56.048 -0.018 0.000 1.311 77 H CB 0.065 29.825 29.762 -0.005 0.000 1.377 77 H HN 0.371 nan 8.280 nan 0.000 0.504 78 L N -0.011 121.283 121.223 0.118 0.000 2.046 78 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 78 L C 3.036 179.909 176.870 0.004 0.000 1.077 78 L CA 1.026 55.903 54.840 0.060 0.000 0.747 78 L CB -0.478 41.617 42.059 0.061 0.000 0.896 78 L HN 0.269 nan 8.230 nan 0.000 0.432 79 A N 0.029 122.849 122.820 -0.000 0.000 1.930 79 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 79 A C 2.000 179.559 177.584 -0.042 0.000 1.175 79 A CA 1.995 54.023 52.037 -0.015 0.000 0.627 79 A CB -0.738 18.258 19.000 -0.006 0.000 0.815 79 A HN 0.481 nan 8.150 nan 0.000 0.443 80 N N 0.193 118.847 118.700 -0.077 0.000 2.205 80 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 80 N C 1.263 176.710 175.510 -0.105 0.000 1.015 80 N CA 1.549 54.535 53.050 -0.108 0.000 0.862 80 N CB -0.220 38.163 38.487 -0.175 0.000 0.986 80 N HN 0.617 nan 8.380 nan 0.000 0.429 81 E N -1.262 118.876 120.200 -0.104 0.000 2.445 81 E HA 0.144 4.493 4.350 -0.001 0.000 0.189 81 E C 0.838 177.415 176.600 -0.038 0.000 1.069 81 E CA 0.254 56.610 56.400 -0.074 0.000 0.871 81 E CB -0.054 29.609 29.700 -0.061 0.000 0.991 81 E HN 0.489 nan 8.360 nan 0.000 0.481 82 G N 2.265 111.044 108.800 -0.034 0.000 2.189 82 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.267 82 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.267 82 G C 0.299 175.193 174.900 -0.011 0.000 0.975 82 G CA 0.296 45.384 45.100 -0.020 0.000 0.644 82 G HN 0.238 nan 8.290 nan 0.000 0.537 83 K N 1.062 121.458 120.400 -0.007 0.000 2.110 83 K HA 0.446 4.765 4.320 -0.001 0.000 0.260 83 K C 1.600 178.202 176.600 0.004 0.000 1.126 83 K CA -0.177 56.111 56.287 0.002 0.000 1.005 83 K CB 0.990 33.495 32.500 0.009 0.000 1.336 83 K HN 0.139 nan 8.250 nan 0.000 0.369 84 V N 2.533 122.448 119.914 0.002 0.000 2.307 84 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 84 V C 1.916 178.014 176.094 0.006 0.000 1.045 84 V CA 1.565 63.867 62.300 0.004 0.000 1.024 84 V CB -0.273 31.551 31.823 0.002 0.000 0.651 84 V HN 0.640 nan 8.190 nan 0.000 0.449 85 K N -0.020 120.383 120.400 0.006 0.000 2.097 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 85 K C 2.101 178.707 176.600 0.009 0.000 1.049 85 K CA 1.623 57.914 56.287 0.007 0.000 0.933 85 K CB -0.160 32.343 32.500 0.006 0.000 0.717 85 K HN 0.569 nan 8.250 nan 0.000 0.442 86 E N 0.502 120.709 120.200 0.011 0.000 2.107 86 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 86 E C 2.081 178.692 176.600 0.018 0.000 0.982 86 E CA 0.753 57.162 56.400 0.014 0.000 0.809 86 E CB -0.025 29.686 29.700 0.017 0.000 0.756 86 E HN 0.312 nan 8.360 nan 0.000 0.459 87 A N 1.358 124.189 122.820 0.018 0.000 1.902 87 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 87 A C 2.060 179.655 177.584 0.018 0.000 1.181 87 A CA 1.360 53.410 52.037 0.021 0.000 0.623 87 A CB -0.420 18.591 19.000 0.019 0.000 0.818 87 A HN 0.158 nan 8.150 nan 0.000 0.443 88 Q N -0.710 119.098 119.800 0.014 0.000 2.084 88 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 88 Q C 2.412 178.418 176.000 0.011 0.000 0.978 88 Q CA 1.381 57.191 55.803 0.012 0.000 0.844 88 Q CB -0.376 28.367 28.738 0.010 0.000 0.898 88 Q HN 0.692 nan 8.270 nan 0.000 0.426 89 A N 0.914 123.741 122.820 0.010 0.000 1.930 89 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 89 A C 2.241 179.830 177.584 0.008 0.000 1.175 89 A CA 1.517 53.559 52.037 0.008 0.000 0.627 89 A CB -0.636 18.369 19.000 0.008 0.000 0.815 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 A N -0.366 122.462 122.820 0.012 0.000 2.014 90 A HA 0.286 4.605 4.320 -0.001 0.000 0.218 90 A C 2.396 179.987 177.584 0.011 0.000 1.163 90 A CA 1.629 53.673 52.037 0.012 0.000 0.652 90 A CB -0.740 18.272 19.000 0.020 0.000 0.808 90 A HN 0.938 nan 8.150 nan 0.000 0.449 91 A N -0.456 122.372 122.820 0.013 0.000 1.930 91 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 91 A C 1.953 179.541 177.584 0.006 0.000 1.175 91 A CA 1.486 53.531 52.037 0.012 0.000 0.627 91 A CB -0.359 18.651 19.000 0.016 0.000 0.815 91 A HN 0.421 nan 8.150 nan 0.000 0.443 92 E N 0.103 120.306 120.200 0.005 0.000 2.110 92 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 92 E C 2.148 178.745 176.600 -0.005 0.000 0.988 92 E CA 1.181 57.582 56.400 0.001 0.000 0.804 92 E CB -0.278 29.423 29.700 0.003 0.000 0.745 92 E HN 0.728 nan 8.360 nan 0.000 0.458 93 Q N 0.071 119.868 119.800 -0.005 0.000 2.224 93 Q HA -0.049 4.290 4.340 -0.001 0.000 0.203 93 Q C 2.448 178.436 176.000 -0.021 0.000 0.970 93 Q CA 0.435 56.231 55.803 -0.011 0.000 0.865 93 Q CB -0.081 28.653 28.738 -0.008 0.000 0.922 93 Q HN 0.306 nan 8.270 nan 0.000 0.445 94 L N 0.890 122.102 121.223 -0.020 0.000 2.189 94 L HA -0.251 4.088 4.340 -0.001 0.000 0.214 94 L C 2.262 179.101 176.870 -0.053 0.000 1.097 94 L CA 1.286 56.106 54.840 -0.033 0.000 0.764 94 L CB -0.305 41.742 42.059 -0.019 0.000 0.900 94 L HN 0.191 nan 8.230 nan 0.000 0.436 95 K N -0.762 119.614 120.400 -0.040 0.000 2.057 95 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 95 K C 2.003 178.562 176.600 -0.068 0.000 1.049 95 K CA 1.752 58.010 56.287 -0.048 0.000 0.931 95 K CB -0.363 32.123 32.500 -0.023 0.000 0.714 95 K HN 0.293 nan 8.250 nan 0.000 0.440 96 T N 1.084 115.605 114.554 -0.055 0.000 2.564 96 T HA -0.233 4.117 4.350 -0.001 0.000 0.264 96 T C 1.938 176.582 174.700 -0.093 0.000 1.100 96 T CA 2.438 64.503 62.100 -0.058 0.000 1.171 96 T CB -0.697 68.146 68.868 -0.041 0.000 0.863 96 T HN 0.370 nan 8.240 nan 0.000 0.430 97 T N 1.258 115.746 114.554 -0.110 0.000 2.746 97 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 97 T C 2.338 176.891 174.700 -0.245 0.000 1.039 97 T CA 1.350 63.355 62.100 -0.159 0.000 1.142 97 T CB -0.933 67.838 68.868 -0.161 0.000 0.866 97 T HN 0.485 nan 8.240 nan 0.000 0.444 98 C N 1.916 121.061 119.300 -0.259 0.000 2.413 98 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 98 C C 2.710 177.353 174.990 -0.578 0.000 1.228 98 C CA 0.742 59.495 59.018 -0.441 0.000 1.731 98 C CB -1.510 26.060 27.740 -0.282 0.000 2.042 98 C HN 0.653 nan 8.230 nan 0.000 0.468 99 N N 1.007 119.541 118.700 -0.277 0.000 2.216 99 N HA -0.017 4.722 4.740 -0.001 0.000 0.183 99 N C 1.902 177.346 175.510 -0.109 0.000 1.017 99 N CA 0.999 53.961 53.050 -0.147 0.000 0.861 99 N CB -0.220 38.237 38.487 -0.050 0.000 0.986 99 N HN 0.510 nan 8.380 nan 0.000 0.428 100 A N 0.646 123.394 122.820 -0.120 0.000 1.883 100 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 100 A C 2.508 180.039 177.584 -0.088 0.000 1.186 100 A CA 1.423 53.410 52.037 -0.085 0.000 0.624 100 A CB -1.251 17.708 19.000 -0.068 0.000 0.822 100 A HN 0.562 nan 8.150 nan 0.000 0.444 101 C N -0.904 118.317 119.300 -0.131 0.000 2.466 101 C HA -0.047 4.413 4.460 -0.001 0.000 0.278 101 C C 2.535 177.574 174.990 0.082 0.000 1.288 101 C CA 1.236 60.227 59.018 -0.044 0.000 1.722 101 C CB -1.639 25.996 27.740 -0.175 0.000 2.017 101 C HN 0.734 nan 8.230 nan 0.000 0.488 102 H N -0.669 118.397 119.070 -0.007 0.000 2.387 102 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 102 H C 2.269 177.587 175.328 -0.016 0.000 1.090 102 H CA 1.679 57.738 56.048 0.018 0.000 1.332 102 H CB -0.088 29.681 29.762 0.011 0.000 1.386 102 H HN 0.450 nan 8.280 nan 0.000 0.516 103 Q N 1.205 121.044 119.800 0.066 0.000 2.226 103 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 103 Q C 1.631 177.575 176.000 -0.094 0.000 0.975 103 Q CA 1.466 57.264 55.803 -0.009 0.000 0.866 103 Q CB 0.250 28.971 28.738 -0.029 0.000 0.915 103 Q HN 0.378 nan 8.270 nan 0.000 0.440 104 K N -1.982 118.288 120.400 -0.217 0.000 2.168 104 K HA 0.029 4.349 4.320 -0.001 0.000 0.201 104 K C 0.839 177.130 176.600 -0.515 0.000 1.049 104 K CA 0.926 56.888 56.287 -0.543 0.000 0.974 104 K CB 0.356 32.240 32.500 -1.026 0.000 0.792 104 K HN 0.247 nan 8.250 nan 0.000 0.463 105 Y N -0.145 120.242 120.300 0.145 0.000 2.527 105 Y HA 0.249 4.798 4.550 -0.001 0.000 0.247 105 Y C 0.908 176.888 175.900 0.133 0.000 1.138 105 Y CA -0.812 57.379 58.100 0.151 0.000 1.228 105 Y CB 0.699 39.319 38.460 0.267 0.000 1.252 105 Y HN -0.125 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.637 120.500 0.228 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.179 56.100 0.131 0.000 0.921 106 R CB 0.000 30.320 30.300 0.034 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535