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 3hnj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWLLIG AIHDALHLAN EGKVKEAQKA AELLKAICNA 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N 0.555 120.957 120.400 0.004 0.000 2.360 2 D HA 0.332 4.970 4.640 -0.003 0.000 0.242 2 D C 1.200 177.515 176.300 0.025 0.000 1.184 2 D CA -0.574 53.434 54.000 0.012 0.000 0.930 2 D CB 0.515 41.321 40.800 0.011 0.000 1.161 2 D HN 0.410 nan 8.370 nan 0.000 0.447 3 L N 0.051 121.300 121.223 0.043 0.000 2.013 3 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 3 L C 2.129 179.045 176.870 0.078 0.000 1.073 3 L CA 1.805 56.693 54.840 0.080 0.000 0.753 3 L CB -0.366 41.761 42.059 0.113 0.000 0.890 3 L HN 0.570 nan 8.230 nan 0.000 0.432 4 E N -0.382 119.851 120.200 0.054 0.000 2.058 4 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 4 E C 1.754 178.379 176.600 0.041 0.000 0.997 4 E CA 1.564 57.991 56.400 0.045 0.000 0.801 4 E CB -0.055 29.661 29.700 0.027 0.000 0.746 4 E HN 0.490 nan 8.360 nan 0.000 0.450 5 D N 0.288 120.707 120.400 0.030 0.000 2.117 5 D HA -0.111 4.527 4.640 -0.003 0.000 0.197 5 D C 1.659 177.975 176.300 0.027 0.000 0.987 5 D CA 0.741 54.755 54.000 0.023 0.000 0.829 5 D CB -0.279 40.529 40.800 0.013 0.000 0.961 5 D HN 0.073 nan 8.370 nan 0.000 0.460 6 N N -0.067 118.651 118.700 0.029 0.000 2.188 6 N HA -0.081 4.657 4.740 -0.003 0.000 0.184 6 N C 1.743 177.289 175.510 0.059 0.000 1.018 6 N CA 0.619 53.685 53.050 0.026 0.000 0.858 6 N CB -0.122 38.366 38.487 0.000 0.000 0.989 6 N HN 0.200 nan 8.380 nan 0.000 0.426 7 M N 0.977 120.630 119.600 0.088 0.000 2.175 7 M HA -0.032 4.446 4.480 -0.003 0.000 0.264 7 M C 1.771 178.122 176.300 0.086 0.000 1.063 7 M CA 1.057 56.428 55.300 0.118 0.000 1.119 7 M CB -0.885 31.797 32.600 0.136 0.000 1.377 7 M HN 0.172 nan 8.290 nan 0.000 0.415 8 E N -0.386 119.849 120.200 0.059 0.000 2.077 8 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 8 E C 1.932 178.555 176.600 0.039 0.000 0.989 8 E CA 1.689 58.115 56.400 0.044 0.000 0.800 8 E CB -0.031 29.687 29.700 0.031 0.000 0.746 8 E HN 0.449 nan 8.360 nan 0.000 0.452 9 T N 1.228 115.803 114.554 0.035 0.000 2.746 9 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 9 T C 1.759 176.479 174.700 0.033 0.000 1.039 9 T CA 0.758 62.874 62.100 0.026 0.000 1.142 9 T CB -0.137 68.740 68.868 0.016 0.000 0.866 9 T HN -0.025 nan 8.240 nan 0.000 0.444 10 L N 1.658 122.910 121.223 0.048 0.000 1.994 10 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 10 L C 2.387 179.291 176.870 0.057 0.000 1.071 10 L CA 1.526 56.401 54.840 0.058 0.000 0.745 10 L CB -0.988 41.124 42.059 0.088 0.000 0.892 10 L HN 0.197 nan 8.230 nan 0.000 0.431 11 N N -0.386 118.354 118.700 0.065 0.000 2.069 11 N HA -0.204 4.534 4.740 -0.003 0.000 0.191 11 N C 1.528 177.063 175.510 0.042 0.000 1.031 11 N CA 1.605 54.691 53.050 0.060 0.000 0.852 11 N CB -0.141 38.385 38.487 0.065 0.000 1.018 11 N HN 0.271 nan 8.380 nan 0.000 0.423 12 D N -0.331 120.090 120.400 0.035 0.000 2.117 12 D HA -0.098 4.540 4.640 -0.003 0.000 0.197 12 D C 1.436 177.750 176.300 0.023 0.000 0.987 12 D CA 1.058 55.073 54.000 0.026 0.000 0.829 12 D CB -0.594 40.218 40.800 0.021 0.000 0.961 12 D HN 0.436 nan 8.370 nan 0.000 0.460 13 N N -0.194 118.520 118.700 0.023 0.000 2.331 13 N HA -0.066 4.672 4.740 -0.003 0.000 0.180 13 N C 1.577 177.099 175.510 0.021 0.000 1.019 13 N CA 0.042 53.104 53.050 0.019 0.000 0.881 13 N CB 0.033 38.530 38.487 0.017 0.000 0.972 13 N HN -0.016 nan 8.380 nan 0.000 0.435 14 L N 1.608 122.846 121.223 0.026 0.000 2.046 14 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 14 L C 1.632 178.516 176.870 0.022 0.000 1.077 14 L CA 1.725 56.580 54.840 0.026 0.000 0.747 14 L CB -0.284 41.794 42.059 0.032 0.000 0.896 14 L HN 0.042 nan 8.230 nan 0.000 0.432 15 K N -1.499 118.914 120.400 0.023 0.000 2.097 15 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 15 K C 1.966 178.576 176.600 0.016 0.000 1.050 15 K CA 1.294 57.593 56.287 0.020 0.000 0.938 15 K CB -0.291 32.221 32.500 0.020 0.000 0.718 15 K HN 0.195 nan 8.250 nan 0.000 0.442 16 V N 1.987 121.910 119.914 0.015 0.000 2.332 16 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 16 V C 2.170 178.271 176.094 0.012 0.000 1.055 16 V CA 1.659 63.966 62.300 0.012 0.000 1.038 16 V CB -0.375 31.455 31.823 0.011 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.450 17 I N -0.432 120.146 120.570 0.013 0.000 2.226 17 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 17 I C 2.639 178.763 176.117 0.012 0.000 1.100 17 I CA 1.669 62.977 61.300 0.012 0.000 1.374 17 I CB -0.416 37.592 38.000 0.014 0.000 1.057 17 I HN 0.376 nan 8.210 nan 0.000 0.413 18 E N 1.420 121.627 120.200 0.013 0.000 2.118 18 E HA -0.251 4.097 4.350 -0.003 0.000 0.195 18 E C 1.787 178.394 176.600 0.011 0.000 0.992 18 E CA 1.370 57.777 56.400 0.012 0.000 0.804 18 E CB 0.122 29.830 29.700 0.013 0.000 0.741 18 E HN 0.466 nan 8.360 nan 0.000 0.458 19 K N -0.191 120.215 120.400 0.011 0.000 2.393 19 K HA 0.182 4.500 4.320 -0.003 0.000 0.193 19 K C 0.426 177.031 176.600 0.008 0.000 1.026 19 K CA 0.069 56.362 56.287 0.009 0.000 1.064 19 K CB 0.682 33.188 32.500 0.009 0.000 0.833 19 K HN -0.002 nan 8.250 nan 0.000 0.521 20 A N 1.442 124.267 122.820 0.009 0.000 2.445 20 A HA -0.020 4.298 4.320 -0.003 0.000 0.242 20 A C 0.372 177.960 177.584 0.007 0.000 1.075 20 A CA -0.049 51.993 52.037 0.008 0.000 0.777 20 A CB 0.312 19.317 19.000 0.008 0.000 1.013 20 A HN 0.057 nan 8.150 nan 0.000 0.493 21 D N 0.016 120.420 120.400 0.007 0.000 2.269 21 D HA 0.020 4.658 4.640 -0.003 0.000 0.220 21 D C 0.285 176.589 176.300 0.007 0.000 0.962 21 D CA 1.236 55.240 54.000 0.006 0.000 0.884 21 D CB 0.095 40.898 40.800 0.006 0.000 1.023 21 D HN 0.826 nan 8.370 nan 0.000 0.484 22 N N -0.989 117.715 118.700 0.007 0.000 2.531 22 N HA 0.490 5.228 4.740 -0.003 0.000 0.290 22 N C 0.482 175.996 175.510 0.008 0.000 1.257 22 N CA -0.345 52.709 53.050 0.007 0.000 0.863 22 N CB 1.092 39.583 38.487 0.006 0.000 1.320 22 N HN -0.154 nan 8.380 nan 0.000 0.538 23 A N 0.021 122.846 122.820 0.008 0.000 1.902 23 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 23 A C 2.134 179.723 177.584 0.008 0.000 1.181 23 A CA 1.981 54.023 52.037 0.009 0.000 0.623 23 A CB -1.619 17.388 19.000 0.011 0.000 0.818 23 A HN 0.833 nan 8.150 nan 0.000 0.443 24 A N -0.744 122.080 122.820 0.007 0.000 1.908 24 A HA -0.261 4.056 4.320 -0.003 0.000 0.218 24 A C 2.137 179.723 177.584 0.004 0.000 1.181 24 A CA 1.840 53.880 52.037 0.005 0.000 0.627 24 A CB -0.631 18.372 19.000 0.004 0.000 0.818 24 A HN 0.660 nan 8.150 nan 0.000 0.445 25 Q N -0.674 119.129 119.800 0.005 0.000 2.061 25 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 25 Q C 2.201 178.204 176.000 0.006 0.000 0.984 25 Q CA 1.840 57.646 55.803 0.005 0.000 0.846 25 Q CB -0.355 28.386 28.738 0.006 0.000 0.902 25 Q HN 0.509 nan 8.270 nan 0.000 0.421 26 V N 1.192 121.110 119.914 0.007 0.000 2.295 26 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 26 V C 2.104 178.201 176.094 0.005 0.000 1.049 26 V CA 1.752 64.056 62.300 0.008 0.000 1.024 26 V CB -0.479 31.349 31.823 0.010 0.000 0.648 26 V HN 0.302 nan 8.190 nan 0.000 0.447 27 K N -0.229 120.173 120.400 0.004 0.000 2.032 27 K HA -0.264 4.054 4.320 -0.003 0.000 0.209 27 K C 2.017 178.615 176.600 -0.003 0.000 1.048 27 K CA 2.033 58.321 56.287 0.000 0.000 0.927 27 K CB -0.375 32.126 32.500 0.002 0.000 0.712 27 K HN 0.433 nan 8.250 nan 0.000 0.441 28 D N 0.264 120.663 120.400 -0.002 0.000 2.117 28 D HA -0.096 4.542 4.640 -0.003 0.000 0.198 28 D C 1.723 178.021 176.300 -0.003 0.000 0.982 28 D CA 1.349 55.347 54.000 -0.003 0.000 0.828 28 D CB 0.000 40.799 40.800 -0.002 0.000 0.967 28 D HN 0.193 nan 8.370 nan 0.000 0.464 29 A N 0.059 122.880 122.820 0.001 0.000 1.902 29 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 29 A C 2.452 180.038 177.584 0.003 0.000 1.181 29 A CA 1.008 53.048 52.037 0.004 0.000 0.623 29 A CB -0.780 18.224 19.000 0.008 0.000 0.818 29 A HN 0.346 nan 8.150 nan 0.000 0.443 30 L N -0.754 120.470 121.223 0.002 0.000 2.056 30 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 30 L C 2.819 179.685 176.870 -0.007 0.000 1.078 30 L CA 1.749 56.590 54.840 0.001 0.000 0.749 30 L CB -0.906 41.153 42.059 0.000 0.000 0.901 30 L HN 0.354 nan 8.230 nan 0.000 0.433 31 T N -0.413 114.132 114.554 -0.014 0.000 2.665 31 T HA -0.247 4.101 4.350 -0.003 0.000 0.268 31 T C 1.904 176.591 174.700 -0.021 0.000 1.035 31 T CA 1.519 63.605 62.100 -0.023 0.000 1.151 31 T CB -0.148 68.707 68.868 -0.022 0.000 0.862 31 T HN 0.263 nan 8.240 nan 0.000 0.438 32 K N 0.495 120.888 120.400 -0.013 0.000 2.097 32 K HA 0.085 4.403 4.320 -0.003 0.000 0.206 32 K C 2.399 178.994 176.600 -0.009 0.000 1.049 32 K CA 1.158 57.439 56.287 -0.011 0.000 0.933 32 K CB -0.212 32.285 32.500 -0.005 0.000 0.717 32 K HN 0.322 nan 8.250 nan 0.000 0.442 33 M N 0.141 119.740 119.600 -0.001 0.000 2.117 33 M HA -0.151 4.327 4.480 -0.003 0.000 0.262 33 M C 2.389 178.687 176.300 -0.003 0.000 1.065 33 M CA 1.547 56.851 55.300 0.007 0.000 1.114 33 M CB -0.316 32.295 32.600 0.019 0.000 1.361 33 M HN 0.228 nan 8.290 nan 0.000 0.408 34 A N 0.519 123.332 122.820 -0.012 0.000 1.883 34 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 34 A C 2.371 179.925 177.584 -0.049 0.000 1.186 34 A CA 2.063 54.084 52.037 -0.027 0.000 0.624 34 A CB -1.009 17.968 19.000 -0.037 0.000 0.822 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 A N -0.233 122.558 122.820 -0.048 0.000 1.902 35 A HA 0.134 4.452 4.320 -0.003 0.000 0.217 35 A C 2.515 180.060 177.584 -0.065 0.000 1.181 35 A CA 2.253 54.256 52.037 -0.058 0.000 0.623 35 A CB -1.029 17.944 19.000 -0.045 0.000 0.818 35 A HN 1.096 nan 8.150 nan 0.000 0.443 36 A N -0.316 122.473 122.820 -0.050 0.000 1.930 36 A HA 0.219 4.537 4.320 -0.003 0.000 0.217 36 A C 2.492 180.010 177.584 -0.110 0.000 1.175 36 A CA 1.932 53.936 52.037 -0.056 0.000 0.627 36 A CB -0.955 18.033 19.000 -0.020 0.000 0.815 36 A HN 1.023 nan 8.150 nan 0.000 0.443 37 A N -0.019 122.742 122.820 -0.100 0.000 1.877 37 A HA 0.154 4.472 4.320 -0.003 0.000 0.216 37 A C 2.505 179.922 177.584 -0.279 0.000 1.186 37 A CA 2.113 54.043 52.037 -0.178 0.000 0.620 37 A CB -1.020 17.970 19.000 -0.016 0.000 0.822 37 A HN 1.035 nan 8.150 nan 0.000 0.443 38 A N -0.335 122.386 122.820 -0.164 0.000 1.930 38 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 38 A C 1.817 179.313 177.584 -0.147 0.000 1.175 38 A CA 2.070 54.006 52.037 -0.168 0.000 0.627 38 A CB -0.681 18.219 19.000 -0.167 0.000 0.815 38 A HN 0.532 nan 8.150 nan 0.000 0.443 39 D N -0.436 119.882 120.400 -0.137 0.000 2.219 39 D HA 0.049 4.687 4.640 -0.003 0.000 0.205 39 D C 1.752 177.978 176.300 -0.123 0.000 0.970 39 D CA 1.157 55.096 54.000 -0.102 0.000 0.851 39 D CB -0.091 40.664 40.800 -0.076 0.000 0.943 39 D HN 0.357 nan 8.370 nan 0.000 0.488 40 A N -0.147 122.512 122.820 -0.268 0.000 2.208 40 A HA -0.024 4.294 4.320 -0.003 0.000 0.209 40 A C 1.895 179.225 177.584 -0.423 0.000 1.161 40 A CA -0.032 51.788 52.037 -0.363 0.000 0.782 40 A CB -1.102 17.576 19.000 -0.537 0.000 0.816 40 A HN 0.547 nan 8.150 nan 0.000 0.477 41 W N 1.173 122.129 121.300 -0.574 0.000 2.290 41 W HA -0.212 4.445 4.660 -0.004 0.000 0.323 41 W C 0.777 177.259 176.519 -0.063 0.000 1.260 41 W CA 2.075 59.196 57.345 -0.374 0.000 1.266 41 W CB -0.326 28.950 29.460 -0.306 0.000 1.149 41 W HN 0.357 nan 8.180 nan 0.000 0.482 42 S N 0.351 116.105 115.700 0.090 0.000 2.622 42 S HA 0.355 4.823 4.470 -0.003 0.000 0.236 42 S C 0.366 174.988 174.600 0.035 0.000 0.956 42 S CA -0.021 58.203 58.200 0.040 0.000 0.971 42 S CB -0.228 63.038 63.200 0.111 0.000 0.782 42 S HN 0.309 nan 8.310 nan 0.000 0.468 43 A N 1.444 124.318 122.820 0.090 0.000 2.407 43 A HA 0.486 4.804 4.320 -0.003 0.000 0.248 43 A C 0.380 177.975 177.584 0.018 0.000 1.082 43 A CA 0.026 52.117 52.037 0.090 0.000 0.785 43 A CB 0.183 19.282 19.000 0.166 0.000 1.020 43 A HN 0.233 nan 8.150 nan 0.000 0.489 44 T N 5.195 119.700 114.554 -0.083 0.000 2.770 44 T HA 0.503 4.851 4.350 -0.003 0.000 0.297 44 T C -2.418 172.141 174.700 -0.235 0.000 0.997 44 T CA -0.730 61.237 62.100 -0.221 0.000 0.949 44 T CB 0.856 69.627 68.868 -0.162 0.000 0.941 44 T HN 0.598 nan 8.240 nan 0.000 0.457 45 P HA 0.233 nan 4.420 nan 0.000 0.271 45 P C -2.225 174.964 177.300 -0.186 0.000 1.218 45 P CA -1.581 61.351 63.100 -0.279 0.000 0.780 45 P CB 0.750 32.176 31.700 -0.457 0.000 0.901 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 1.430 178.692 177.300 -0.063 0.000 1.154 46 P CA 1.920 64.981 63.100 -0.064 0.000 0.865 46 P CB -0.014 31.666 31.700 -0.033 0.000 0.789 47 K N -1.163 119.206 120.400 -0.052 0.000 2.280 47 K HA -0.015 4.303 4.320 -0.003 0.000 0.202 47 K C 1.319 177.890 176.600 -0.049 0.000 1.047 47 K CA 0.907 57.181 56.287 -0.022 0.000 0.942 47 K CB -0.406 32.118 32.500 0.040 0.000 0.739 47 K HN 0.162 nan 8.250 nan 0.000 0.457 48 L N -0.477 120.668 121.223 -0.130 0.000 3.014 48 L HA 0.185 4.523 4.340 -0.003 0.000 0.263 48 L C 0.904 177.682 176.870 -0.153 0.000 1.207 48 L CA -0.130 54.611 54.840 -0.165 0.000 1.017 48 L CB 0.346 42.215 42.059 -0.317 0.000 1.360 48 L HN 0.085 nan 8.230 nan 0.000 0.560 49 E N 1.130 121.261 120.200 -0.116 0.000 2.153 49 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 49 E C 1.205 177.762 176.600 -0.072 0.000 0.988 49 E CA 1.569 57.912 56.400 -0.094 0.000 0.811 49 E CB 0.150 29.807 29.700 -0.071 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.466 50 D N 0.291 120.656 120.400 -0.059 0.000 2.323 50 D HA -0.052 4.586 4.640 -0.003 0.000 0.209 50 D C 0.484 176.757 176.300 -0.045 0.000 0.973 50 D CA 0.431 54.405 54.000 -0.043 0.000 0.874 50 D CB 0.057 40.839 40.800 -0.030 0.000 0.930 50 D HN -0.141 nan 8.370 nan 0.000 0.521 51 K N 0.951 121.313 120.400 -0.062 0.000 2.202 51 K HA 0.182 4.500 4.320 -0.003 0.000 0.264 51 K C 0.303 176.863 176.600 -0.067 0.000 1.010 51 K CA -0.375 55.876 56.287 -0.060 0.000 0.940 51 K CB 1.325 33.780 32.500 -0.076 0.000 0.983 51 K HN 0.076 nan 8.250 nan 0.000 0.475 52 S N 2.026 117.697 115.700 -0.049 0.000 2.549 52 S HA 0.053 4.521 4.470 -0.003 0.000 0.286 52 S C -1.576 172.974 174.600 -0.082 0.000 1.314 52 S CA -0.966 57.205 58.200 -0.048 0.000 1.062 52 S CB 0.400 63.587 63.200 -0.023 0.000 0.865 52 S HN 0.248 nan 8.310 nan 0.000 0.498 53 P HA 0.017 nan 4.420 nan 0.000 0.221 53 P C -0.170 177.022 177.300 -0.179 0.000 1.145 53 P CA 1.075 64.104 63.100 -0.119 0.000 0.795 53 P CB 0.040 31.692 31.700 -0.080 0.000 0.775 54 D N -1.710 118.607 120.400 -0.139 0.000 2.593 54 D HA 0.057 4.695 4.640 -0.003 0.000 0.241 54 D C 0.096 176.381 176.300 -0.026 0.000 1.257 54 D CA -0.019 53.867 54.000 -0.191 0.000 0.828 54 D CB -0.176 40.619 40.800 -0.008 0.000 1.049 54 D HN 0.093 nan 8.370 nan 0.000 0.490 55 S N -0.467 115.208 115.700 -0.041 0.000 2.593 55 S HA 0.195 4.663 4.470 -0.003 0.000 0.269 55 S C -1.544 173.147 174.600 0.152 0.000 1.334 55 S CA -0.939 57.290 58.200 0.048 0.000 1.015 55 S CB 1.462 64.660 63.200 -0.003 0.000 0.912 55 S HN -0.159 nan 8.310 nan 0.000 0.541 56 P HA -0.097 nan 4.420 nan 0.000 0.216 56 P C 1.001 178.395 177.300 0.157 0.000 1.150 56 P CA 1.275 64.483 63.100 0.180 0.000 0.843 56 P CB -0.002 31.763 31.700 0.109 0.000 0.787 57 E N -1.406 118.852 120.200 0.097 0.000 2.047 57 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 57 E C 2.007 178.547 176.600 -0.101 0.000 0.987 57 E CA 1.220 57.658 56.400 0.063 0.000 0.799 57 E CB -0.708 29.023 29.700 0.053 0.000 0.752 57 E HN 0.118 nan 8.360 nan 0.000 0.449 58 M N -0.310 119.215 119.600 -0.124 0.000 2.175 58 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 58 M C 1.831 178.079 176.300 -0.087 0.000 1.063 58 M CA 1.596 56.787 55.300 -0.181 0.000 1.119 58 M CB -0.927 31.533 32.600 -0.232 0.000 1.377 58 M HN 0.266 nan 8.290 nan 0.000 0.415 59 H N -0.620 118.458 119.070 0.013 0.000 2.353 59 H HA -0.177 4.377 4.556 -0.003 0.000 0.300 59 H C 1.856 177.249 175.328 0.109 0.000 1.090 59 H CA 1.886 57.979 56.048 0.075 0.000 1.327 59 H CB -0.022 29.795 29.762 0.092 0.000 1.383 59 H HN 0.381 nan 8.280 nan 0.000 0.508 60 D N -0.366 120.168 120.400 0.224 0.000 2.144 60 D HA -0.170 4.468 4.640 -0.003 0.000 0.200 60 D C 1.901 178.298 176.300 0.162 0.000 0.978 60 D CA 0.586 54.716 54.000 0.217 0.000 0.833 60 D CB -0.162 40.798 40.800 0.266 0.000 0.961 60 D HN 0.252 nan 8.370 nan 0.000 0.470 61 F N 1.221 121.040 119.950 -0.217 0.000 2.102 61 F HA -0.053 4.472 4.527 -0.003 0.000 0.298 61 F C 2.266 177.844 175.800 -0.370 0.000 1.105 61 F CA 1.473 59.216 58.000 -0.428 0.000 1.239 61 F CB -0.137 38.461 39.000 -0.671 0.000 0.991 61 F HN -0.161 nan 8.300 nan 0.000 0.474 62 R N -0.989 119.346 120.500 -0.275 0.000 2.096 62 R HA -0.207 4.131 4.340 -0.003 0.000 0.235 62 R C 2.465 178.552 176.300 -0.356 0.000 1.127 62 R CA 1.377 57.114 56.100 -0.605 0.000 0.968 62 R CB -0.961 28.938 30.300 -0.667 0.000 0.861 62 R HN 0.460 nan 8.270 nan 0.000 0.440 63 H N 0.150 119.236 119.070 0.027 0.000 2.352 63 H HA -0.106 4.447 4.556 -0.004 0.000 0.299 63 H C 1.915 177.342 175.328 0.165 0.000 1.097 63 H CA 1.855 58.099 56.048 0.325 0.000 1.311 63 H CB -0.088 29.829 29.762 0.258 0.000 1.377 63 H HN 0.310 nan 8.280 nan 0.000 0.504 64 G N -0.191 108.585 108.800 -0.040 0.000 2.440 64 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 64 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 64 G C 1.696 176.457 174.900 -0.232 0.000 1.154 64 G CA 0.751 45.733 45.100 -0.197 0.000 0.767 64 G HN 0.416 nan 8.290 nan 0.000 0.552 65 F N -1.050 118.775 119.950 -0.209 0.000 2.186 65 F HA 0.014 4.539 4.527 -0.004 0.000 0.299 65 F C 2.613 178.530 175.800 0.195 0.000 1.090 65 F CA 0.245 58.204 58.000 -0.069 0.000 1.307 65 F CB -0.070 38.840 39.000 -0.148 0.000 1.019 65 F HN 0.072 nan 8.300 nan 0.000 0.489 66 W N 0.857 122.369 121.300 0.353 0.000 2.318 66 W HA -0.196 4.463 4.660 -0.001 0.000 0.313 66 W C 2.228 178.774 176.519 0.044 0.000 1.221 66 W CA 1.383 58.869 57.345 0.235 0.000 1.266 66 W CB -1.040 28.469 29.460 0.082 0.000 1.150 66 W HN 0.070 nan 8.180 nan 0.000 0.496 67 L N -0.613 120.708 121.223 0.163 0.000 2.017 67 L HA -0.255 4.083 4.340 -0.003 0.000 0.208 67 L C 2.480 179.415 176.870 0.108 0.000 1.073 67 L CA 0.997 55.881 54.840 0.075 0.000 0.745 67 L CB -1.337 40.734 42.059 0.019 0.000 0.894 67 L HN -0.037 nan 8.230 nan 0.000 0.432 68 L N 0.197 121.495 121.223 0.124 0.000 2.017 68 L HA -0.207 4.130 4.340 -0.003 0.000 0.208 68 L C 2.358 179.312 176.870 0.139 0.000 1.073 68 L CA 1.710 56.624 54.840 0.125 0.000 0.745 68 L CB -0.326 41.830 42.059 0.161 0.000 0.894 68 L HN 0.064 nan 8.230 nan 0.000 0.432 69 I N -0.609 120.069 120.570 0.181 0.000 2.208 69 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 69 I C 2.449 178.659 176.117 0.156 0.000 1.097 69 I CA 1.441 62.827 61.300 0.143 0.000 1.363 69 I CB -1.041 37.040 38.000 0.135 0.000 1.051 69 I HN 0.438 nan 8.210 nan 0.000 0.413 70 G N 0.260 109.172 108.800 0.186 0.000 2.418 70 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 70 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 70 G C 1.839 176.821 174.900 0.137 0.000 1.158 70 G CA 0.823 46.036 45.100 0.189 0.000 0.771 70 G HN 0.502 nan 8.290 nan 0.000 0.545 71 A N 0.676 123.556 122.820 0.100 0.000 1.898 71 A HA 0.091 4.409 4.320 -0.003 0.000 0.216 71 A C 2.393 180.016 177.584 0.066 0.000 1.181 71 A CA 1.219 53.295 52.037 0.065 0.000 0.620 71 A CB -0.326 18.705 19.000 0.052 0.000 0.819 71 A HN 0.369 nan 8.150 nan 0.000 0.442 72 I N -1.249 119.368 120.570 0.079 0.000 2.226 72 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 72 I C 2.455 178.620 176.117 0.080 0.000 1.100 72 I CA 1.705 63.043 61.300 0.063 0.000 1.374 72 I CB -0.633 37.398 38.000 0.051 0.000 1.057 72 I HN 0.594 nan 8.210 nan 0.000 0.413 73 H N 0.669 119.728 119.070 -0.020 0.000 2.292 73 H HA -0.319 4.235 4.556 -0.003 0.000 0.292 73 H C 1.922 177.217 175.328 -0.055 0.000 1.100 73 H CA 2.351 58.363 56.048 -0.060 0.000 1.238 73 H CB 0.041 29.801 29.762 -0.002 0.000 1.355 73 H HN 0.322 nan 8.280 nan 0.000 0.484 74 D N -0.400 119.983 120.400 -0.029 0.000 2.117 74 D HA -0.067 4.571 4.640 -0.003 0.000 0.198 74 D C 2.338 178.656 176.300 0.030 0.000 0.982 74 D CA 1.294 55.277 54.000 -0.028 0.000 0.828 74 D CB -0.280 40.494 40.800 -0.042 0.000 0.967 74 D HN 0.507 nan 8.370 nan 0.000 0.464 75 A N 0.084 122.918 122.820 0.023 0.000 1.917 75 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 75 A C 2.132 179.728 177.584 0.020 0.000 1.182 75 A CA 1.298 53.349 52.037 0.024 0.000 0.633 75 A CB -0.887 18.126 19.000 0.022 0.000 0.819 75 A HN 0.388 nan 8.150 nan 0.000 0.448 76 L N -1.178 120.042 121.223 -0.004 0.000 2.093 76 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 76 L C 2.391 179.250 176.870 -0.019 0.000 1.085 76 L CA 1.944 56.764 54.840 -0.034 0.000 0.755 76 L CB -0.579 41.434 42.059 -0.077 0.000 0.904 76 L HN 0.488 nan 8.230 nan 0.000 0.435 77 H N -0.434 118.661 119.070 0.042 0.000 2.353 77 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 77 H C 2.318 177.651 175.328 0.009 0.000 1.090 77 H CA 2.031 58.093 56.048 0.024 0.000 1.327 77 H CB -0.342 29.420 29.762 -0.001 0.000 1.383 77 H HN 0.343 nan 8.280 nan 0.000 0.508 78 L N 0.010 121.308 121.223 0.125 0.000 2.042 78 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 78 L C 2.858 179.758 176.870 0.049 0.000 1.076 78 L CA 1.133 56.013 54.840 0.066 0.000 0.749 78 L CB -0.525 41.559 42.059 0.043 0.000 0.893 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 A N -0.024 122.821 122.820 0.042 0.000 1.930 79 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 79 A C 1.998 179.602 177.584 0.033 0.000 1.175 79 A CA 1.795 53.850 52.037 0.029 0.000 0.627 79 A CB -0.753 18.258 19.000 0.019 0.000 0.815 79 A HN 0.523 nan 8.150 nan 0.000 0.443 80 N N -0.543 118.186 118.700 0.047 0.000 2.289 80 N HA -0.131 4.607 4.740 -0.003 0.000 0.184 80 N C 1.184 176.725 175.510 0.052 0.000 1.016 80 N CA 1.043 54.126 53.050 0.054 0.000 0.872 80 N CB -0.091 38.449 38.487 0.088 0.000 0.973 80 N HN 0.601 nan 8.380 nan 0.000 0.433 81 E N -0.324 119.908 120.200 0.053 0.000 2.489 81 E HA 0.058 4.406 4.350 -0.003 0.000 0.193 81 E C 0.906 177.521 176.600 0.025 0.000 1.057 81 E CA -0.018 56.404 56.400 0.037 0.000 0.866 81 E CB 0.291 30.012 29.700 0.034 0.000 0.916 81 E HN 0.413 nan 8.360 nan 0.000 0.500 82 G N 2.071 110.886 108.800 0.024 0.000 2.159 82 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.256 82 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.256 82 G C 0.255 175.165 174.900 0.016 0.000 0.977 82 G CA 0.191 45.302 45.100 0.018 0.000 0.652 82 G HN 0.210 nan 8.290 nan 0.000 0.531 83 K N 1.106 121.518 120.400 0.019 0.000 2.502 83 K HA 0.463 4.781 4.320 -0.003 0.000 0.244 83 K C 1.748 178.358 176.600 0.016 0.000 1.249 83 K CA -0.136 56.160 56.287 0.016 0.000 1.193 83 K CB 0.726 33.236 32.500 0.017 0.000 1.674 83 K HN 0.183 nan 8.250 nan 0.000 0.302 84 V N 0.978 120.900 119.914 0.014 0.000 2.295 84 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 84 V C 2.140 178.241 176.094 0.012 0.000 1.049 84 V CA 1.488 63.796 62.300 0.013 0.000 1.024 84 V CB -0.289 31.540 31.823 0.011 0.000 0.648 84 V HN 0.538 nan 8.190 nan 0.000 0.447 85 K N -0.155 120.251 120.400 0.010 0.000 2.032 85 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 85 K C 2.179 178.785 176.600 0.010 0.000 1.048 85 K CA 1.280 57.572 56.287 0.009 0.000 0.927 85 K CB -0.465 32.040 32.500 0.008 0.000 0.712 85 K HN 0.396 nan 8.250 nan 0.000 0.441 86 E N 0.599 120.805 120.200 0.011 0.000 2.110 86 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 86 E C 1.917 178.526 176.600 0.013 0.000 0.988 86 E CA 1.029 57.435 56.400 0.011 0.000 0.804 86 E CB -0.086 29.621 29.700 0.011 0.000 0.745 86 E HN 0.267 nan 8.360 nan 0.000 0.458 87 A N 0.902 123.732 122.820 0.016 0.000 1.898 87 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 87 A C 2.117 179.709 177.584 0.015 0.000 1.181 87 A CA 1.425 53.473 52.037 0.017 0.000 0.620 87 A CB -0.460 18.551 19.000 0.018 0.000 0.819 87 A HN 0.232 nan 8.150 nan 0.000 0.442 88 Q N -0.327 119.481 119.800 0.013 0.000 2.124 88 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 88 Q C 2.044 178.051 176.000 0.012 0.000 0.977 88 Q CA 1.677 57.488 55.803 0.012 0.000 0.850 88 Q CB -0.183 28.562 28.738 0.011 0.000 0.901 88 Q HN 0.651 nan 8.270 nan 0.000 0.429 89 K N 0.405 120.811 120.400 0.011 0.000 2.057 89 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 89 K C 2.114 178.720 176.600 0.011 0.000 1.049 89 K CA 1.189 57.483 56.287 0.010 0.000 0.931 89 K CB -0.184 32.321 32.500 0.009 0.000 0.714 89 K HN 0.133 nan 8.250 nan 0.000 0.440 90 A N 1.471 124.299 122.820 0.012 0.000 1.933 90 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 90 A C 2.356 179.949 177.584 0.016 0.000 1.175 90 A CA 1.833 53.879 52.037 0.014 0.000 0.628 90 A CB -0.673 18.336 19.000 0.016 0.000 0.814 90 A HN 0.340 nan 8.150 nan 0.000 0.444 91 A N -0.521 122.309 122.820 0.016 0.000 1.902 91 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 91 A C 1.952 179.546 177.584 0.015 0.000 1.181 91 A CA 1.662 53.709 52.037 0.017 0.000 0.623 91 A CB -0.405 18.605 19.000 0.017 0.000 0.818 91 A HN 0.426 nan 8.150 nan 0.000 0.443 92 E N 0.164 120.373 120.200 0.013 0.000 2.110 92 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 92 E C 2.021 178.627 176.600 0.010 0.000 0.988 92 E CA 0.935 57.342 56.400 0.012 0.000 0.804 92 E CB -0.405 29.302 29.700 0.011 0.000 0.745 92 E HN 0.688 nan 8.360 nan 0.000 0.458 93 L N 1.175 122.403 121.223 0.010 0.000 2.141 93 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 93 L C 2.421 179.295 176.870 0.007 0.000 1.094 93 L CA 0.590 55.435 54.840 0.008 0.000 0.763 93 L CB -0.519 41.545 42.059 0.009 0.000 0.908 93 L HN 0.184 nan 8.230 nan 0.000 0.437 94 L N -1.695 119.534 121.223 0.009 0.000 2.610 94 L HA -0.077 4.261 4.340 -0.003 0.000 0.232 94 L C 1.925 178.792 176.870 -0.004 0.000 1.149 94 L CA 1.052 55.897 54.840 0.008 0.000 0.872 94 L CB -0.508 41.563 42.059 0.019 0.000 0.992 94 L HN 0.223 nan 8.230 nan 0.000 0.447 95 K N 1.094 121.491 120.400 -0.004 0.000 2.209 95 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 95 K C 2.243 178.823 176.600 -0.033 0.000 1.048 95 K CA 1.379 57.658 56.287 -0.015 0.000 0.940 95 K CB -0.130 32.370 32.500 0.000 0.000 0.729 95 K HN 0.543 nan 8.250 nan 0.000 0.451 96 A N 1.254 124.061 122.820 -0.023 0.000 2.015 96 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 96 A C 2.002 179.558 177.584 -0.046 0.000 1.163 96 A CA 1.071 53.092 52.037 -0.027 0.000 0.646 96 A CB -0.480 18.513 19.000 -0.012 0.000 0.806 96 A HN 0.167 nan 8.150 nan 0.000 0.448 97 I N -0.373 120.170 120.570 -0.046 0.000 2.202 97 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 97 I C 2.491 178.524 176.117 -0.140 0.000 1.091 97 I CA 1.191 62.455 61.300 -0.061 0.000 1.368 97 I CB -0.789 37.195 38.000 -0.027 0.000 1.058 97 I HN 0.388 nan 8.210 nan 0.000 0.410 98 C N 1.096 120.291 119.300 -0.174 0.000 2.393 98 C HA -0.192 4.266 4.460 -0.003 0.000 0.276 98 C C 2.544 177.213 174.990 -0.534 0.000 1.215 98 C CA 1.399 60.189 59.018 -0.380 0.000 1.743 98 C CB -1.873 25.705 27.740 -0.270 0.000 2.044 98 C HN 0.560 nan 8.230 nan 0.000 0.464 99 N N 1.325 119.879 118.700 -0.244 0.000 2.120 99 N HA -0.082 4.656 4.740 -0.003 0.000 0.188 99 N C 1.928 177.391 175.510 -0.079 0.000 1.024 99 N CA 1.198 54.180 53.050 -0.113 0.000 0.852 99 N CB -0.252 38.214 38.487 -0.035 0.000 1.003 99 N HN 0.558 nan 8.380 nan 0.000 0.424 100 A N 0.625 123.392 122.820 -0.089 0.000 1.902 100 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 100 A C 2.525 180.068 177.584 -0.067 0.000 1.181 100 A CA 1.155 53.155 52.037 -0.062 0.000 0.623 100 A CB -1.173 17.801 19.000 -0.044 0.000 0.818 100 A HN 0.547 nan 8.150 nan 0.000 0.443 101 C N -0.750 118.496 119.300 -0.091 0.000 2.453 101 C HA -0.103 4.355 4.460 -0.003 0.000 0.277 101 C C 2.557 177.614 174.990 0.113 0.000 1.262 101 C CA 1.370 60.381 59.018 -0.012 0.000 1.718 101 C CB -1.630 26.028 27.740 -0.137 0.000 2.031 101 C HN 0.742 nan 8.230 nan 0.000 0.480 102 H N -0.769 118.310 119.070 0.016 0.000 2.352 102 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 102 H C 2.364 177.685 175.328 -0.012 0.000 1.097 102 H CA 1.727 57.793 56.048 0.031 0.000 1.311 102 H CB -0.064 29.713 29.762 0.026 0.000 1.377 102 H HN 0.431 nan 8.280 nan 0.000 0.504 103 Q N 0.922 120.768 119.800 0.076 0.000 2.096 103 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 103 Q C 1.990 177.931 176.000 -0.098 0.000 0.982 103 Q CA 1.560 57.356 55.803 -0.011 0.000 0.850 103 Q CB 0.130 28.848 28.738 -0.033 0.000 0.901 103 Q HN 0.378 nan 8.270 nan 0.000 0.422 104 K N -1.827 118.434 120.400 -0.232 0.000 2.137 104 K HA -0.021 4.297 4.320 -0.003 0.000 0.202 104 K C 1.132 177.415 176.600 -0.529 0.000 1.052 104 K CA 1.051 57.010 56.287 -0.546 0.000 0.961 104 K CB 0.232 32.099 32.500 -1.055 0.000 0.741 104 K HN 0.291 nan 8.250 nan 0.000 0.452 105 Y N -0.573 119.786 120.300 0.098 0.000 2.432 105 Y HA 0.212 4.759 4.550 -0.004 0.000 0.252 105 Y C 1.027 176.973 175.900 0.077 0.000 1.097 105 Y CA -0.827 57.332 58.100 0.099 0.000 1.250 105 Y CB 0.747 39.336 38.460 0.214 0.000 1.245 105 Y HN -0.127 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.612 120.500 0.187 0.000 2.786 106 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 106 R CA 0.000 56.150 56.100 0.083 0.000 0.921 106 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535