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 3hnl_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 D N -0.339 120.063 120.400 0.004 0.000 2.362 2 D HA 0.270 4.922 4.640 0.020 0.000 0.238 2 D C 1.406 177.722 176.300 0.026 0.000 1.212 2 D CA 0.022 54.030 54.000 0.015 0.000 0.902 2 D CB 0.456 41.265 40.800 0.015 0.000 1.180 2 D HN 0.120 nan 8.370 nan 0.000 0.445 3 L N 1.075 122.327 121.223 0.048 0.000 2.141 3 L HA -0.130 4.222 4.340 0.020 0.000 0.209 3 L C 1.797 178.716 176.870 0.081 0.000 1.094 3 L CA 1.304 56.195 54.840 0.085 0.000 0.763 3 L CB -0.179 41.959 42.059 0.132 0.000 0.908 3 L HN 0.535 nan 8.230 nan 0.000 0.437 4 E N 0.208 120.442 120.200 0.056 0.000 2.023 4 E HA -0.245 4.117 4.350 0.020 0.000 0.196 4 E C 1.721 178.344 176.600 0.039 0.000 1.003 4 E CA 1.790 58.217 56.400 0.045 0.000 0.809 4 E CB 0.020 29.737 29.700 0.029 0.000 0.755 4 E HN 0.383 nan 8.360 nan 0.000 0.449 5 D N 0.038 120.454 120.400 0.027 0.000 2.116 5 D HA -0.160 4.493 4.640 0.020 0.000 0.193 5 D C 1.608 177.920 176.300 0.020 0.000 0.998 5 D CA 0.927 54.938 54.000 0.018 0.000 0.836 5 D CB -0.446 40.359 40.800 0.009 0.000 0.951 5 D HN 0.116 nan 8.370 nan 0.000 0.449 6 N N -0.054 118.658 118.700 0.019 0.000 2.149 6 N HA -0.109 4.643 4.740 0.020 0.000 0.188 6 N C 1.726 177.262 175.510 0.044 0.000 1.019 6 N CA 0.762 53.819 53.050 0.011 0.000 0.857 6 N CB -0.182 38.292 38.487 -0.021 0.000 0.997 6 N HN 0.196 nan 8.380 nan 0.000 0.426 7 M N 0.795 120.442 119.600 0.078 0.000 2.200 7 M HA -0.014 4.478 4.480 0.020 0.000 0.265 7 M C 1.603 177.949 176.300 0.077 0.000 1.066 7 M CA 1.018 56.384 55.300 0.110 0.000 1.127 7 M CB -0.732 31.944 32.600 0.126 0.000 1.379 7 M HN 0.058 nan 8.290 nan 0.000 0.420 8 E N 0.016 120.246 120.200 0.051 0.000 2.047 8 E HA -0.095 4.267 4.350 0.020 0.000 0.191 8 E C 2.058 178.678 176.600 0.033 0.000 0.987 8 E CA 1.511 57.933 56.400 0.037 0.000 0.799 8 E CB -0.700 29.015 29.700 0.026 0.000 0.752 8 E HN 0.423 nan 8.360 nan 0.000 0.449 9 T N 2.252 116.822 114.554 0.027 0.000 2.665 9 T HA -0.174 4.188 4.350 0.020 0.000 0.268 9 T C 1.865 176.581 174.700 0.028 0.000 1.035 9 T CA 1.037 63.149 62.100 0.020 0.000 1.151 9 T CB -0.260 68.614 68.868 0.009 0.000 0.862 9 T HN -0.015 nan 8.240 nan 0.000 0.438 10 L N 1.589 122.837 121.223 0.042 0.000 2.012 10 L HA -0.047 4.305 4.340 0.020 0.000 0.210 10 L C 2.337 179.240 176.870 0.055 0.000 1.073 10 L CA 1.624 56.497 54.840 0.055 0.000 0.748 10 L CB -1.428 40.683 42.059 0.087 0.000 0.891 10 L HN 0.234 nan 8.230 nan 0.000 0.431 11 N N -0.381 118.355 118.700 0.061 0.000 2.058 11 N HA -0.183 4.569 4.740 0.020 0.000 0.191 11 N C 1.485 177.017 175.510 0.037 0.000 1.037 11 N CA 1.513 54.596 53.050 0.054 0.000 0.848 11 N CB -0.076 38.444 38.487 0.055 0.000 1.021 11 N HN 0.255 nan 8.380 nan 0.000 0.422 12 D N -0.338 120.081 120.400 0.031 0.000 2.117 12 D HA -0.095 4.557 4.640 0.020 0.000 0.197 12 D C 1.366 177.678 176.300 0.020 0.000 0.987 12 D CA 1.038 55.051 54.000 0.022 0.000 0.829 12 D CB -0.565 40.246 40.800 0.018 0.000 0.961 12 D HN 0.406 nan 8.370 nan 0.000 0.460 13 N N -0.342 118.370 118.700 0.020 0.000 2.409 13 N HA -0.048 4.704 4.740 0.020 0.000 0.179 13 N C 1.481 177.002 175.510 0.018 0.000 1.032 13 N CA 0.003 53.062 53.050 0.016 0.000 0.898 13 N CB 0.057 38.553 38.487 0.013 0.000 0.971 13 N HN -0.022 nan 8.380 nan 0.000 0.441 14 L N 1.204 122.441 121.223 0.024 0.000 2.083 14 L HA -0.082 4.270 4.340 0.020 0.000 0.209 14 L C 2.009 178.891 176.870 0.021 0.000 1.083 14 L CA 1.671 56.526 54.840 0.024 0.000 0.752 14 L CB -0.326 41.752 42.059 0.032 0.000 0.899 14 L HN 0.029 nan 8.230 nan 0.000 0.433 15 K N -0.925 119.487 120.400 0.020 0.000 2.103 15 K HA -0.007 4.325 4.320 0.020 0.000 0.204 15 K C 2.085 178.693 176.600 0.014 0.000 1.052 15 K CA 1.021 57.319 56.287 0.017 0.000 0.945 15 K CB -0.347 32.163 32.500 0.017 0.000 0.722 15 K HN 0.187 nan 8.250 nan 0.000 0.443 16 V N 1.896 121.818 119.914 0.013 0.000 2.282 16 V HA -0.276 3.856 4.120 0.020 0.000 0.249 16 V C 2.377 178.477 176.094 0.011 0.000 1.057 16 V CA 1.675 63.981 62.300 0.011 0.000 1.032 16 V CB -0.370 31.458 31.823 0.010 0.000 0.645 16 V HN 0.218 nan 8.190 nan 0.000 0.447 17 I N -0.138 120.439 120.570 0.012 0.000 2.127 17 I HA -0.285 3.897 4.170 0.020 0.000 0.241 17 I C 2.657 178.781 176.117 0.012 0.000 1.075 17 I CA 2.104 63.411 61.300 0.012 0.000 1.334 17 I CB -0.456 37.551 38.000 0.013 0.000 1.040 17 I HN 0.430 nan 8.210 nan 0.000 0.405 18 E N 1.481 121.689 120.200 0.013 0.000 2.130 18 E HA -0.276 4.086 4.350 0.020 0.000 0.196 18 E C 1.876 178.483 176.600 0.011 0.000 0.998 18 E CA 1.473 57.881 56.400 0.012 0.000 0.806 18 E CB 0.059 29.766 29.700 0.013 0.000 0.738 18 E HN 0.435 nan 8.360 nan 0.000 0.459 19 K N -0.043 120.363 120.400 0.010 0.000 2.426 19 K HA 0.162 4.494 4.320 0.020 0.000 0.193 19 K C 0.441 177.046 176.600 0.008 0.000 1.028 19 K CA 0.163 56.455 56.287 0.009 0.000 1.047 19 K CB 0.495 33.001 32.500 0.009 0.000 0.821 19 K HN 0.076 nan 8.250 nan 0.000 0.513 20 A N 1.695 124.520 122.820 0.009 0.000 2.483 20 A HA -0.018 4.314 4.320 0.020 0.000 0.238 20 A C 0.180 177.769 177.584 0.008 0.000 1.070 20 A CA 0.268 52.311 52.037 0.008 0.000 0.770 20 A CB 0.209 19.215 19.000 0.009 0.000 1.008 20 A HN 0.117 nan 8.150 nan 0.000 0.497 21 D N -0.300 120.104 120.400 0.008 0.000 2.469 21 D HA 0.125 4.777 4.640 0.020 0.000 0.213 21 D C -0.413 175.891 176.300 0.008 0.000 1.135 21 D CA 0.380 54.384 54.000 0.007 0.000 0.834 21 D CB 0.161 40.965 40.800 0.007 0.000 1.009 21 D HN 0.795 nan 8.370 nan 0.000 0.507 22 N N -1.524 117.181 118.700 0.008 0.000 2.525 22 N HA 0.458 5.210 4.740 0.020 0.000 0.270 22 N C 0.466 175.982 175.510 0.010 0.000 1.321 22 N CA -0.693 52.363 53.050 0.009 0.000 0.797 22 N CB 1.269 39.761 38.487 0.008 0.000 1.529 22 N HN -0.249 nan 8.380 nan 0.000 0.491 23 A N 0.414 123.241 122.820 0.012 0.000 1.930 23 A HA 0.088 4.420 4.320 0.020 0.000 0.217 23 A C 2.095 179.687 177.584 0.014 0.000 1.175 23 A CA 1.885 53.930 52.037 0.014 0.000 0.627 23 A CB -1.453 17.557 19.000 0.017 0.000 0.815 23 A HN 0.871 nan 8.150 nan 0.000 0.443 24 A N -1.228 121.599 122.820 0.012 0.000 1.902 24 A HA -0.194 4.138 4.320 0.020 0.000 0.217 24 A C 2.143 179.732 177.584 0.008 0.000 1.181 24 A CA 1.607 53.650 52.037 0.010 0.000 0.623 24 A CB -0.499 18.506 19.000 0.009 0.000 0.818 24 A HN 0.489 nan 8.150 nan 0.000 0.443 25 Q N -0.288 119.516 119.800 0.008 0.000 2.096 25 Q HA -0.135 4.218 4.340 0.020 0.000 0.204 25 Q C 2.313 178.317 176.000 0.007 0.000 0.982 25 Q CA 1.793 57.600 55.803 0.007 0.000 0.850 25 Q CB -0.463 28.279 28.738 0.007 0.000 0.901 25 Q HN 0.513 nan 8.270 nan 0.000 0.422 26 V N 0.903 120.823 119.914 0.009 0.000 2.379 26 V HA -0.236 3.896 4.120 0.020 0.000 0.245 26 V C 2.239 178.338 176.094 0.008 0.000 1.044 26 V CA 1.630 63.936 62.300 0.010 0.000 1.036 26 V CB -0.379 31.451 31.823 0.012 0.000 0.664 26 V HN 0.303 nan 8.190 nan 0.000 0.453 27 K N 0.193 120.599 120.400 0.009 0.000 1.991 27 K HA -0.266 4.066 4.320 0.020 0.000 0.212 27 K C 2.014 178.613 176.600 -0.000 0.000 1.049 27 K CA 2.186 58.477 56.287 0.007 0.000 0.932 27 K CB -0.431 32.076 32.500 0.012 0.000 0.717 27 K HN 0.486 nan 8.250 nan 0.000 0.441 28 D N 0.274 120.674 120.400 0.001 0.000 2.116 28 D HA -0.187 4.466 4.640 0.020 0.000 0.193 28 D C 1.745 178.043 176.300 -0.004 0.000 0.998 28 D CA 1.635 55.633 54.000 -0.003 0.000 0.836 28 D CB -0.005 40.794 40.800 -0.001 0.000 0.951 28 D HN 0.253 nan 8.370 nan 0.000 0.449 29 A N -0.203 122.617 122.820 -0.001 0.000 1.930 29 A HA -0.066 4.266 4.320 0.020 0.000 0.217 29 A C 2.388 179.971 177.584 -0.002 0.000 1.175 29 A CA 0.998 53.035 52.037 0.001 0.000 0.627 29 A CB -0.773 18.230 19.000 0.005 0.000 0.815 29 A HN 0.369 nan 8.150 nan 0.000 0.443 30 L N -0.025 121.196 121.223 -0.004 0.000 2.046 30 L HA -0.169 4.183 4.340 0.020 0.000 0.208 30 L C 3.035 179.892 176.870 -0.022 0.000 1.077 30 L CA 1.833 56.668 54.840 -0.008 0.000 0.747 30 L CB -0.828 41.226 42.059 -0.009 0.000 0.896 30 L HN 0.654 nan 8.230 nan 0.000 0.432 31 T N -2.935 111.602 114.554 -0.028 0.000 2.821 31 T HA -0.185 4.177 4.350 0.020 0.000 0.267 31 T C 1.809 176.488 174.700 -0.035 0.000 1.046 31 T CA 0.943 63.018 62.100 -0.042 0.000 1.139 31 T CB -0.225 68.619 68.868 -0.039 0.000 0.871 31 T HN 0.252 nan 8.240 nan 0.000 0.454 32 K N 0.648 121.035 120.400 -0.023 0.000 2.097 32 K HA 0.104 4.437 4.320 0.020 0.000 0.206 32 K C 2.459 179.049 176.600 -0.016 0.000 1.049 32 K CA 1.368 57.644 56.287 -0.019 0.000 0.933 32 K CB -0.332 32.162 32.500 -0.011 0.000 0.717 32 K HN 0.388 nan 8.250 nan 0.000 0.442 33 M N 0.283 119.877 119.600 -0.009 0.000 2.099 33 M HA -0.140 4.352 4.480 0.020 0.000 0.262 33 M C 2.483 178.779 176.300 -0.006 0.000 1.067 33 M CA 1.588 56.888 55.300 0.001 0.000 1.124 33 M CB -0.375 32.232 32.600 0.012 0.000 1.353 33 M HN 0.210 nan 8.290 nan 0.000 0.410 34 A N 0.495 123.304 122.820 -0.019 0.000 1.902 34 A HA -0.087 4.245 4.320 0.020 0.000 0.217 34 A C 2.367 179.927 177.584 -0.041 0.000 1.181 34 A CA 1.984 54.004 52.037 -0.028 0.000 0.623 34 A CB -0.983 17.976 19.000 -0.067 0.000 0.818 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 A N -0.261 122.529 122.820 -0.050 0.000 1.940 35 A HA 0.137 4.469 4.320 0.020 0.000 0.219 35 A C 2.468 180.014 177.584 -0.063 0.000 1.176 35 A CA 2.148 54.150 52.037 -0.058 0.000 0.631 35 A CB -0.894 18.076 19.000 -0.050 0.000 0.814 35 A HN 1.043 nan 8.150 nan 0.000 0.446 36 A N -0.320 122.467 122.820 -0.055 0.000 1.897 36 A HA 0.261 4.593 4.320 0.020 0.000 0.215 36 A C 2.494 179.995 177.584 -0.138 0.000 1.181 36 A CA 1.798 53.793 52.037 -0.070 0.000 0.620 36 A CB -0.947 18.031 19.000 -0.035 0.000 0.821 36 A HN 0.993 nan 8.150 nan 0.000 0.443 37 A N 0.026 122.775 122.820 -0.118 0.000 1.902 37 A HA 0.168 4.500 4.320 0.020 0.000 0.217 37 A C 2.501 179.954 177.584 -0.219 0.000 1.181 37 A CA 2.051 53.962 52.037 -0.210 0.000 0.623 37 A CB -1.034 17.978 19.000 0.021 0.000 0.818 37 A HN 1.035 nan 8.150 nan 0.000 0.443 38 A N -0.172 122.608 122.820 -0.067 0.000 1.902 38 A HA -0.216 4.116 4.320 0.020 0.000 0.217 38 A C 1.851 179.394 177.584 -0.070 0.000 1.181 38 A CA 2.244 54.261 52.037 -0.034 0.000 0.623 38 A CB -0.671 18.271 19.000 -0.096 0.000 0.818 38 A HN 0.549 nan 8.150 nan 0.000 0.443 39 D N -0.541 119.792 120.400 -0.113 0.000 2.183 39 D HA 0.080 4.732 4.640 0.020 0.000 0.203 39 D C 1.873 178.098 176.300 -0.125 0.000 0.969 39 D CA 1.200 55.141 54.000 -0.098 0.000 0.842 39 D CB -0.164 40.586 40.800 -0.084 0.000 0.957 39 D HN 0.326 nan 8.370 nan 0.000 0.484 40 A N 0.062 122.704 122.820 -0.295 0.000 2.168 40 A HA -0.100 4.232 4.320 0.020 0.000 0.215 40 A C 1.976 179.325 177.584 -0.392 0.000 1.152 40 A CA 0.407 52.169 52.037 -0.457 0.000 0.716 40 A CB -1.170 17.261 19.000 -0.949 0.000 0.794 40 A HN 0.536 nan 8.150 nan 0.000 0.465 41 W N 1.934 122.960 121.300 -0.456 0.000 2.338 41 W HA -0.220 4.451 4.660 0.018 0.000 0.304 41 W C 1.889 178.409 176.519 0.002 0.000 1.212 41 W CA 2.245 59.479 57.345 -0.185 0.000 1.264 41 W CB -0.452 28.898 29.460 -0.184 0.000 1.142 41 W HN 0.510 nan 8.180 nan 0.000 0.512 42 S N -0.190 115.671 115.700 0.268 0.000 2.603 42 S HA 0.324 4.806 4.470 0.020 0.000 0.220 42 S C 0.749 175.439 174.600 0.150 0.000 0.967 42 S CA 0.252 58.568 58.200 0.193 0.000 0.920 42 S CB -0.490 62.771 63.200 0.101 0.000 0.773 42 S HN 0.209 nan 8.310 nan 0.000 0.529 43 A N 1.513 124.452 122.820 0.198 0.000 2.322 43 A HA 0.597 4.929 4.320 0.020 0.000 0.269 43 A C 0.173 177.835 177.584 0.130 0.000 1.094 43 A CA -0.400 51.741 52.037 0.173 0.000 0.807 43 A CB 0.341 19.467 19.000 0.210 0.000 1.047 43 A HN 0.275 nan 8.150 nan 0.000 0.487 44 T N 4.568 119.109 114.554 -0.023 0.000 2.788 44 T HA 0.520 4.882 4.350 0.020 0.000 0.296 44 T C -2.539 172.018 174.700 -0.238 0.000 1.009 44 T CA -0.813 61.171 62.100 -0.193 0.000 0.949 44 T CB 1.001 69.791 68.868 -0.130 0.000 0.946 44 T HN 0.591 nan 8.240 nan 0.000 0.453 45 P HA 0.206 nan 4.420 nan 0.000 0.271 45 P C -2.170 175.021 177.300 -0.182 0.000 1.218 45 P CA -1.440 61.475 63.100 -0.308 0.000 0.780 45 P CB 0.628 32.022 31.700 -0.510 0.000 0.901 46 P HA -0.198 nan 4.420 nan 0.000 0.218 46 P C 1.432 178.699 177.300 -0.054 0.000 1.154 46 P CA 1.968 65.036 63.100 -0.053 0.000 0.872 46 P CB -0.010 31.677 31.700 -0.022 0.000 0.790 47 K N -1.163 119.210 120.400 -0.045 0.000 2.283 47 K HA 0.022 4.354 4.320 0.020 0.000 0.202 47 K C 1.455 178.033 176.600 -0.037 0.000 1.048 47 K CA 0.785 57.063 56.287 -0.016 0.000 0.948 47 K CB -0.349 32.175 32.500 0.040 0.000 0.742 47 K HN 0.141 nan 8.250 nan 0.000 0.458 48 L N -0.253 120.899 121.223 -0.118 0.000 2.818 48 L HA 0.156 4.508 4.340 0.020 0.000 0.243 48 L C 1.203 177.996 176.870 -0.129 0.000 1.185 48 L CA -0.030 54.722 54.840 -0.146 0.000 0.988 48 L CB 0.237 42.118 42.059 -0.296 0.000 1.292 48 L HN 0.134 nan 8.230 nan 0.000 0.519 49 E N 1.062 121.204 120.200 -0.097 0.000 2.268 49 E HA -0.213 4.149 4.350 0.020 0.000 0.195 49 E C 1.149 177.718 176.600 -0.052 0.000 0.995 49 E CA 1.398 57.753 56.400 -0.075 0.000 0.836 49 E CB 0.306 29.972 29.700 -0.056 0.000 0.763 49 E HN 0.525 nan 8.360 nan 0.000 0.491 50 D N -0.571 119.804 120.400 -0.042 0.000 2.349 50 D HA -0.011 4.641 4.640 0.020 0.000 0.214 50 D C 0.013 176.298 176.300 -0.025 0.000 1.063 50 D CA 0.085 54.069 54.000 -0.027 0.000 0.847 50 D CB 0.188 40.978 40.800 -0.016 0.000 0.933 50 D HN -0.121 nan 8.370 nan 0.000 0.513 51 K N 0.920 121.297 120.400 -0.038 0.000 2.098 51 K HA 0.312 4.644 4.320 0.020 0.000 0.258 51 K C 0.404 176.982 176.600 -0.037 0.000 0.973 51 K CA -0.539 55.728 56.287 -0.032 0.000 0.898 51 K CB 1.791 34.265 32.500 -0.043 0.000 1.057 51 K HN 0.137 nan 8.250 nan 0.000 0.447 52 S N 1.195 116.882 115.700 -0.021 0.000 2.585 52 S HA 0.167 4.649 4.470 0.020 0.000 0.273 52 S C -1.721 172.857 174.600 -0.038 0.000 1.339 52 S CA -0.841 57.347 58.200 -0.019 0.000 1.028 52 S CB 0.850 64.051 63.200 0.000 0.000 0.906 52 S HN 0.250 nan 8.310 nan 0.000 0.528 53 P HA -0.074 nan 4.420 nan 0.000 0.219 53 P C 0.301 177.528 177.300 -0.122 0.000 1.146 53 P CA 1.316 64.374 63.100 -0.070 0.000 0.808 53 P CB -0.134 31.541 31.700 -0.042 0.000 0.779 54 D N -2.088 118.275 120.400 -0.062 0.000 2.501 54 D HA 0.029 4.682 4.640 0.020 0.000 0.226 54 D C -0.081 176.294 176.300 0.125 0.000 1.198 54 D CA -0.322 53.658 54.000 -0.033 0.000 0.830 54 D CB -0.786 40.095 40.800 0.135 0.000 1.014 54 D HN 0.044 nan 8.370 nan 0.000 0.496 55 S N -0.184 115.547 115.700 0.052 0.000 2.579 55 S HA 0.177 4.659 4.470 0.020 0.000 0.275 55 S C -1.485 173.217 174.600 0.171 0.000 1.345 55 S CA -0.775 57.480 58.200 0.091 0.000 1.031 55 S CB 1.340 64.559 63.200 0.032 0.000 0.892 55 S HN -0.170 nan 8.310 nan 0.000 0.529 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 1.295 178.685 177.300 0.150 0.000 1.154 56 P CA 1.437 64.634 63.100 0.161 0.000 0.865 56 P CB 0.027 31.785 31.700 0.097 0.000 0.789 57 E N -1.507 118.756 120.200 0.106 0.000 2.110 57 E HA -0.165 4.197 4.350 0.020 0.000 0.193 57 E C 1.925 178.472 176.600 -0.088 0.000 0.988 57 E CA 1.080 57.529 56.400 0.082 0.000 0.804 57 E CB -0.342 29.415 29.700 0.094 0.000 0.745 57 E HN 0.138 nan 8.360 nan 0.000 0.458 58 M N -0.418 119.135 119.600 -0.078 0.000 2.132 58 M HA -0.104 4.388 4.480 0.020 0.000 0.263 58 M C 1.839 178.106 176.300 -0.056 0.000 1.065 58 M CA 1.645 56.872 55.300 -0.121 0.000 1.122 58 M CB -0.980 31.527 32.600 -0.155 0.000 1.365 58 M HN 0.200 nan 8.290 nan 0.000 0.411 59 H N -0.614 118.482 119.070 0.043 0.000 2.353 59 H HA -0.173 4.395 4.556 0.020 0.000 0.300 59 H C 1.855 177.236 175.328 0.088 0.000 1.090 59 H CA 1.985 58.081 56.048 0.080 0.000 1.327 59 H CB -0.082 29.732 29.762 0.087 0.000 1.383 59 H HN 0.391 nan 8.280 nan 0.000 0.508 60 D N -0.429 120.087 120.400 0.192 0.000 2.149 60 D HA -0.164 4.488 4.640 0.020 0.000 0.201 60 D C 1.928 178.310 176.300 0.137 0.000 0.972 60 D CA 0.531 54.644 54.000 0.189 0.000 0.835 60 D CB -0.181 40.761 40.800 0.237 0.000 0.966 60 D HN 0.246 nan 8.370 nan 0.000 0.476 61 F N 1.421 121.232 119.950 -0.232 0.000 2.069 61 F HA -0.126 4.414 4.527 0.022 0.000 0.298 61 F C 2.259 177.853 175.800 -0.343 0.000 1.113 61 F CA 1.654 59.400 58.000 -0.424 0.000 1.214 61 F CB -0.236 38.383 39.000 -0.635 0.000 0.978 61 F HN -0.155 nan 8.300 nan 0.000 0.474 62 R N -0.990 119.344 120.500 -0.277 0.000 2.096 62 R HA -0.216 4.136 4.340 0.020 0.000 0.235 62 R C 2.477 178.432 176.300 -0.575 0.000 1.127 62 R CA 1.466 57.212 56.100 -0.590 0.000 0.968 62 R CB -0.979 29.009 30.300 -0.521 0.000 0.861 62 R HN 0.500 nan 8.270 nan 0.000 0.440 63 H N -0.098 118.849 119.070 -0.206 0.000 2.421 63 H HA -0.086 4.483 4.556 0.021 0.000 0.298 63 H C 1.894 177.176 175.328 -0.077 0.000 1.087 63 H CA 1.539 57.617 56.048 0.050 0.000 1.330 63 H CB 0.072 29.907 29.762 0.122 0.000 1.388 63 H HN 0.320 nan 8.280 nan 0.000 0.526 64 G N -0.093 108.556 108.800 -0.252 0.000 2.440 64 G HA2 -0.250 3.722 3.960 0.020 0.000 0.218 64 G HA3 -0.250 3.722 3.960 0.020 0.000 0.218 64 G C 1.569 176.197 174.900 -0.453 0.000 1.154 64 G CA 0.621 45.488 45.100 -0.389 0.000 0.767 64 G HN 0.386 nan 8.290 nan 0.000 0.552 65 F N -1.233 118.464 119.950 -0.421 0.000 2.234 65 F HA 0.031 4.570 4.527 0.019 0.000 0.299 65 F C 2.454 178.179 175.800 -0.124 0.000 1.087 65 F CA 0.327 58.131 58.000 -0.328 0.000 1.340 65 F CB -0.073 38.653 39.000 -0.457 0.000 1.031 65 F HN 0.111 nan 8.300 nan 0.000 0.500 66 W N 1.427 122.560 121.300 -0.277 0.000 2.355 66 W HA -0.169 4.501 4.660 0.018 0.000 0.309 66 W C 2.189 178.664 176.519 -0.073 0.000 1.206 66 W CA 1.474 58.792 57.345 -0.046 0.000 1.284 66 W CB -0.918 28.454 29.460 -0.147 0.000 1.145 66 W HN 0.012 nan 8.180 nan 0.000 0.502 67 I N -0.060 120.498 120.570 -0.020 0.000 2.163 67 I HA -0.348 3.834 4.170 0.020 0.000 0.243 67 I C 2.470 178.595 176.117 0.013 0.000 1.085 67 I CA 1.303 62.547 61.300 -0.095 0.000 1.347 67 I CB -1.024 36.870 38.000 -0.176 0.000 1.044 67 I HN -0.100 nan 8.210 nan 0.000 0.408 68 L N 0.913 122.151 121.223 0.026 0.000 2.012 68 L HA -0.223 4.129 4.340 0.020 0.000 0.210 68 L C 2.342 179.277 176.870 0.109 0.000 1.073 68 L CA 1.896 56.771 54.840 0.058 0.000 0.748 68 L CB -0.395 41.708 42.059 0.074 0.000 0.891 68 L HN 0.129 nan 8.230 nan 0.000 0.431 69 I N -0.891 119.786 120.570 0.178 0.000 2.226 69 I HA -0.238 3.944 4.170 0.020 0.000 0.245 69 I C 2.440 178.664 176.117 0.179 0.000 1.100 69 I CA 1.324 62.733 61.300 0.183 0.000 1.374 69 I CB -1.022 37.136 38.000 0.263 0.000 1.057 69 I HN 0.438 nan 8.210 nan 0.000 0.413 70 G N -0.076 108.849 108.800 0.208 0.000 2.440 70 G HA2 -0.260 3.712 3.960 0.020 0.000 0.218 70 G HA3 -0.260 3.712 3.960 0.020 0.000 0.218 70 G C 1.561 176.540 174.900 0.132 0.000 1.154 70 G CA 0.480 45.691 45.100 0.185 0.000 0.767 70 G HN 0.418 nan 8.290 nan 0.000 0.552 71 Q N -0.382 119.470 119.800 0.087 0.000 2.123 71 Q HA 0.108 4.460 4.340 0.020 0.000 0.199 71 Q C 2.587 178.620 176.000 0.056 0.000 0.966 71 Q CA 0.612 56.449 55.803 0.056 0.000 0.845 71 Q CB -0.104 28.651 28.738 0.030 0.000 0.907 71 Q HN 0.525 nan 8.270 nan 0.000 0.439 72 I N -0.268 120.340 120.570 0.063 0.000 2.315 72 I HA -0.295 3.887 4.170 0.020 0.000 0.248 72 I C 2.287 178.429 176.117 0.041 0.000 1.117 72 I CA 1.247 62.572 61.300 0.041 0.000 1.404 72 I CB -0.340 37.678 38.000 0.031 0.000 1.071 72 I HN 0.327 nan 8.210 nan 0.000 0.419 73 H N 0.747 119.772 119.070 -0.075 0.000 2.353 73 H HA -0.192 4.373 4.556 0.015 0.000 0.300 73 H C 1.774 176.923 175.328 -0.299 0.000 1.090 73 H CA 1.301 57.224 56.048 -0.209 0.000 1.327 73 H CB 0.300 29.994 29.762 -0.114 0.000 1.383 73 H HN 0.262 nan 8.280 nan 0.000 0.508 74 D N 0.239 120.649 120.400 0.016 0.000 2.117 74 D HA -0.133 4.519 4.640 0.020 0.000 0.197 74 D C 2.193 178.508 176.300 0.025 0.000 0.987 74 D CA 1.157 55.178 54.000 0.035 0.000 0.829 74 D CB -0.414 40.417 40.800 0.052 0.000 0.961 74 D HN 0.489 nan 8.370 nan 0.000 0.460 75 A N 0.636 123.464 122.820 0.014 0.000 1.930 75 A HA -0.119 4.213 4.320 0.020 0.000 0.217 75 A C 2.142 179.730 177.584 0.007 0.000 1.175 75 A CA 0.837 52.884 52.037 0.017 0.000 0.627 75 A CB -0.634 18.376 19.000 0.016 0.000 0.815 75 A HN 0.227 nan 8.150 nan 0.000 0.443 76 L N -0.271 120.934 121.223 -0.031 0.000 2.046 76 L HA -0.180 4.172 4.340 0.020 0.000 0.208 76 L C 2.213 179.086 176.870 0.006 0.000 1.077 76 L CA 2.451 57.269 54.840 -0.037 0.000 0.747 76 L CB -0.971 41.048 42.059 -0.066 0.000 0.896 76 L HN 0.593 nan 8.230 nan 0.000 0.432 77 H N -1.363 117.746 119.070 0.066 0.000 2.387 77 H HA -0.130 4.431 4.556 0.008 0.000 0.299 77 H C 2.254 177.591 175.328 0.015 0.000 1.090 77 H CA 1.371 57.433 56.048 0.023 0.000 1.332 77 H CB -0.065 29.679 29.762 -0.030 0.000 1.386 77 H HN 0.309 nan 8.280 nan 0.000 0.516 78 L N 0.189 121.487 121.223 0.125 0.000 2.017 78 L HA -0.212 4.140 4.340 0.020 0.000 0.208 78 L C 2.846 179.750 176.870 0.057 0.000 1.073 78 L CA 0.885 55.768 54.840 0.072 0.000 0.745 78 L CB -0.446 41.642 42.059 0.049 0.000 0.894 78 L HN 0.360 nan 8.230 nan 0.000 0.432 79 A N 0.354 123.205 122.820 0.052 0.000 1.902 79 A HA -0.248 4.084 4.320 0.020 0.000 0.217 79 A C 1.945 179.557 177.584 0.047 0.000 1.181 79 A CA 2.221 54.282 52.037 0.041 0.000 0.623 79 A CB -0.901 18.118 19.000 0.032 0.000 0.818 79 A HN 0.578 nan 8.150 nan 0.000 0.443 80 N N -0.495 118.246 118.700 0.068 0.000 2.453 80 N HA -0.094 4.658 4.740 0.020 0.000 0.183 80 N C 1.167 176.709 175.510 0.053 0.000 1.041 80 N CA 0.894 53.985 53.050 0.069 0.000 0.900 80 N CB -0.074 38.477 38.487 0.107 0.000 0.961 80 N HN 0.628 nan 8.380 nan 0.000 0.443 81 E N -0.222 120.009 120.200 0.051 0.000 2.489 81 E HA 0.070 4.432 4.350 0.020 0.000 0.193 81 E C 0.960 177.575 176.600 0.025 0.000 1.057 81 E CA 0.008 56.427 56.400 0.032 0.000 0.866 81 E CB 0.351 30.069 29.700 0.030 0.000 0.916 81 E HN 0.405 nan 8.360 nan 0.000 0.500 82 G N 2.198 111.015 108.800 0.027 0.000 2.159 82 G HA2 -0.318 3.654 3.960 0.020 0.000 0.256 82 G HA3 -0.318 3.654 3.960 0.020 0.000 0.256 82 G C 0.179 175.091 174.900 0.019 0.000 0.977 82 G CA 0.026 45.139 45.100 0.021 0.000 0.652 82 G HN 0.183 nan 8.290 nan 0.000 0.531 83 K N 1.092 121.505 120.400 0.022 0.000 2.333 83 K HA 0.474 4.806 4.320 0.020 0.000 0.241 83 K C 1.635 178.247 176.600 0.020 0.000 1.193 83 K CA -0.270 56.028 56.287 0.020 0.000 1.142 83 K CB 1.003 33.516 32.500 0.021 0.000 1.731 83 K HN 0.149 nan 8.250 nan 0.000 0.344 84 V N 1.345 121.269 119.914 0.017 0.000 2.270 84 V HA -0.256 3.876 4.120 0.020 0.000 0.245 84 V C 2.109 178.212 176.094 0.015 0.000 1.043 84 V CA 1.494 63.804 62.300 0.016 0.000 1.014 84 V CB -0.211 31.621 31.823 0.014 0.000 0.645 84 V HN 0.555 nan 8.190 nan 0.000 0.447 85 K N 0.044 120.452 120.400 0.013 0.000 2.097 85 K HA -0.209 4.123 4.320 0.020 0.000 0.206 85 K C 2.109 178.716 176.600 0.012 0.000 1.049 85 K CA 1.504 57.798 56.287 0.012 0.000 0.933 85 K CB -0.289 32.217 32.500 0.010 0.000 0.717 85 K HN 0.559 nan 8.250 nan 0.000 0.442 86 E N 0.367 120.575 120.200 0.014 0.000 2.106 86 E HA -0.112 4.250 4.350 0.020 0.000 0.192 86 E C 1.874 178.485 176.600 0.017 0.000 0.984 86 E CA 0.906 57.315 56.400 0.015 0.000 0.806 86 E CB 0.044 29.753 29.700 0.016 0.000 0.750 86 E HN 0.301 nan 8.360 nan 0.000 0.458 87 A N 0.538 123.370 122.820 0.019 0.000 1.930 87 A HA -0.203 4.129 4.320 0.020 0.000 0.217 87 A C 1.981 179.575 177.584 0.017 0.000 1.175 87 A CA 1.175 53.225 52.037 0.020 0.000 0.627 87 A CB -0.331 18.682 19.000 0.023 0.000 0.815 87 A HN 0.232 nan 8.150 nan 0.000 0.443 88 Q N -0.577 119.232 119.800 0.015 0.000 2.079 88 Q HA -0.087 4.265 4.340 0.020 0.000 0.200 88 Q C 2.420 178.428 176.000 0.013 0.000 0.974 88 Q CA 1.335 57.146 55.803 0.014 0.000 0.840 88 Q CB -0.362 28.383 28.738 0.012 0.000 0.898 88 Q HN 0.682 nan 8.270 nan 0.000 0.430 89 A N 1.109 123.937 122.820 0.013 0.000 1.898 89 A HA -0.102 4.231 4.320 0.020 0.000 0.216 89 A C 2.307 179.898 177.584 0.012 0.000 1.181 89 A CA 1.516 53.560 52.037 0.011 0.000 0.620 89 A CB -0.787 18.219 19.000 0.010 0.000 0.819 89 A HN 0.391 nan 8.150 nan 0.000 0.442 90 A N -0.080 122.748 122.820 0.014 0.000 1.902 90 A HA 0.130 4.462 4.320 0.020 0.000 0.217 90 A C 2.494 180.086 177.584 0.014 0.000 1.181 90 A CA 2.164 54.209 52.037 0.014 0.000 0.623 90 A CB -0.986 18.025 19.000 0.018 0.000 0.818 90 A HN 1.045 nan 8.150 nan 0.000 0.443 91 A N -0.352 122.477 122.820 0.015 0.000 1.902 91 A HA -0.138 4.194 4.320 0.020 0.000 0.217 91 A C 1.965 179.558 177.584 0.015 0.000 1.181 91 A CA 2.089 54.136 52.037 0.016 0.000 0.623 91 A CB -0.499 18.511 19.000 0.016 0.000 0.818 91 A HN 0.539 nan 8.150 nan 0.000 0.443 92 E N -0.175 120.033 120.200 0.014 0.000 2.118 92 E HA -0.192 4.170 4.350 0.020 0.000 0.195 92 E C 1.971 178.577 176.600 0.011 0.000 0.992 92 E CA 1.469 57.877 56.400 0.013 0.000 0.804 92 E CB -0.186 29.521 29.700 0.012 0.000 0.741 92 E HN 0.509 nan 8.360 nan 0.000 0.458 93 Q N -0.429 119.376 119.800 0.009 0.000 2.436 93 Q HA -0.030 4.322 4.340 0.020 0.000 0.209 93 Q C 1.737 177.737 176.000 0.001 0.000 0.965 93 Q CA 0.293 56.099 55.803 0.005 0.000 0.910 93 Q CB -0.054 28.687 28.738 0.004 0.000 0.980 93 Q HN 0.285 nan 8.270 nan 0.000 0.491 94 L N 0.932 122.158 121.223 0.004 0.000 2.187 94 L HA -0.169 4.183 4.340 0.020 0.000 0.213 94 L C 1.949 178.813 176.870 -0.010 0.000 1.100 94 L CA 1.590 56.431 54.840 0.000 0.000 0.765 94 L CB -0.543 41.523 42.059 0.011 0.000 0.904 94 L HN 0.124 nan 8.230 nan 0.000 0.437 95 K N -0.977 119.422 120.400 -0.002 0.000 2.218 95 K HA -0.193 4.139 4.320 0.020 0.000 0.205 95 K C 1.932 178.518 176.600 -0.022 0.000 1.046 95 K CA 1.777 58.063 56.287 -0.002 0.000 0.933 95 K CB -0.342 32.167 32.500 0.015 0.000 0.728 95 K HN 0.577 nan 8.250 nan 0.000 0.454 96 T N -1.949 112.591 114.554 -0.023 0.000 2.915 96 T HA -0.085 4.277 4.350 0.020 0.000 0.269 96 T C 1.955 176.619 174.700 -0.060 0.000 1.071 96 T CA 1.552 63.632 62.100 -0.033 0.000 1.132 96 T CB -0.355 68.500 68.868 -0.022 0.000 0.878 96 T HN 0.028 nan 8.240 nan 0.000 0.479 97 T N 1.256 115.770 114.554 -0.067 0.000 2.851 97 T HA -0.027 4.335 4.350 0.020 0.000 0.262 97 T C 2.346 176.944 174.700 -0.170 0.000 1.043 97 T CA 1.028 63.070 62.100 -0.097 0.000 1.140 97 T CB -0.825 67.999 68.868 -0.072 0.000 0.872 97 T HN 0.526 nan 8.240 nan 0.000 0.446 98 C N 1.831 121.028 119.300 -0.172 0.000 2.393 98 C HA -0.121 4.351 4.460 0.020 0.000 0.276 98 C C 2.768 177.425 174.990 -0.554 0.000 1.215 98 C CA 0.992 59.815 59.018 -0.325 0.000 1.743 98 C CB -1.358 26.299 27.740 -0.139 0.000 2.044 98 C HN 0.631 nan 8.230 nan 0.000 0.464 99 N N 0.792 119.349 118.700 -0.238 0.000 2.188 99 N HA -0.044 4.708 4.740 0.020 0.000 0.184 99 N C 1.699 177.141 175.510 -0.112 0.000 1.018 99 N CA 1.484 54.469 53.050 -0.109 0.000 0.858 99 N CB -0.278 38.205 38.487 -0.007 0.000 0.989 99 N HN 0.430 nan 8.380 nan 0.000 0.426 100 A N 0.008 122.752 122.820 -0.125 0.000 1.892 100 A HA -0.225 4.107 4.320 0.020 0.000 0.218 100 A C 2.744 180.257 177.584 -0.119 0.000 1.188 100 A CA 1.764 53.739 52.037 -0.103 0.000 0.631 100 A CB -1.526 17.420 19.000 -0.090 0.000 0.822 100 A HN 0.606 nan 8.150 nan 0.000 0.447 101 C N -0.900 118.298 119.300 -0.171 0.000 2.453 101 C HA -0.070 4.402 4.460 0.020 0.000 0.277 101 C C 2.557 177.570 174.990 0.038 0.000 1.262 101 C CA 1.306 60.272 59.018 -0.087 0.000 1.718 101 C CB -1.631 25.978 27.740 -0.219 0.000 2.031 101 C HN 0.751 nan 8.230 nan 0.000 0.480 102 H N -0.612 118.469 119.070 0.019 0.000 2.352 102 H HA -0.192 4.376 4.556 0.020 0.000 0.299 102 H C 2.334 177.658 175.328 -0.006 0.000 1.097 102 H CA 1.854 57.923 56.048 0.036 0.000 1.311 102 H CB -0.096 29.683 29.762 0.028 0.000 1.377 102 H HN 0.430 nan 8.280 nan 0.000 0.504 103 Q N 1.039 120.879 119.800 0.066 0.000 2.084 103 Q HA -0.106 4.246 4.340 0.020 0.000 0.202 103 Q C 1.934 177.873 176.000 -0.101 0.000 0.978 103 Q CA 1.523 57.318 55.803 -0.013 0.000 0.844 103 Q CB 0.167 28.881 28.738 -0.039 0.000 0.898 103 Q HN 0.365 nan 8.270 nan 0.000 0.426 104 K N -1.666 118.594 120.400 -0.233 0.000 2.044 104 K HA -0.068 4.264 4.320 0.020 0.000 0.204 104 K C 1.242 177.531 176.600 -0.519 0.000 1.049 104 K CA 1.288 57.239 56.287 -0.560 0.000 0.945 104 K CB 0.126 31.975 32.500 -1.085 0.000 0.724 104 K HN 0.300 nan 8.250 nan 0.000 0.440 105 Y N -0.639 119.710 120.300 0.080 0.000 2.432 105 Y HA 0.210 4.772 4.550 0.020 0.000 0.252 105 Y C 1.043 176.983 175.900 0.068 0.000 1.097 105 Y CA -0.813 57.332 58.100 0.074 0.000 1.250 105 Y CB 0.739 39.284 38.460 0.141 0.000 1.245 105 Y HN -0.115 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.620 120.500 0.201 0.000 2.786 106 R HA 0.000 4.352 4.340 0.020 0.000 0.208 106 R CA 0.000 56.176 56.100 0.126 0.000 0.921 106 R CB 0.000 30.356 30.300 0.094 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535