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 1lrw_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGTNcKAPG NcWEPKPDYP AKVEGSKYDP QHDPAELSKQ GESLAVMDAR DATA SEQUENCE NEWRVWNMKK TGKFEYDVKK IDGYDETKAP PAE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.854 175.900 -0.077 0.000 1.272 1 Y CA 0.000 58.028 58.100 -0.120 0.000 1.940 1 Y CB 0.000 38.351 38.460 -0.182 0.000 1.050 2 D N 2.274 122.538 120.400 -0.227 0.000 2.398 2 D HA 0.284 4.921 4.640 -0.005 0.000 0.210 2 D C 1.594 177.664 176.300 -0.384 0.000 1.094 2 D CA 0.574 54.398 54.000 -0.293 0.000 0.839 2 D CB 0.399 41.123 40.800 -0.127 0.000 0.963 2 D HN 1.239 nan 8.370 nan 0.000 0.506 3 G N 0.486 109.013 108.800 -0.455 0.000 2.179 3 G HA2 -0.375 3.582 3.960 -0.005 0.000 0.260 3 G HA3 -0.375 3.582 3.960 -0.005 0.000 0.260 3 G C 1.183 176.070 174.900 -0.022 0.000 0.977 3 G CA 1.209 46.175 45.100 -0.224 0.000 0.641 3 G HN 0.615 nan 8.290 nan 0.000 0.533 4 T N -2.343 112.196 114.554 -0.025 0.000 2.976 4 T HA 0.165 4.512 4.350 -0.005 0.000 0.257 4 T C 1.077 175.793 174.700 0.026 0.000 1.051 4 T CA 0.893 62.994 62.100 0.000 0.000 1.141 4 T CB -0.028 68.831 68.868 -0.015 0.000 0.881 4 T HN 0.273 nan 8.240 nan 0.000 0.461 5 N N 2.082 120.804 118.700 0.037 0.000 2.454 5 N HA 0.085 4.822 4.740 -0.005 0.000 0.285 5 N C -0.919 174.621 175.510 0.050 0.000 1.233 5 N CA -0.123 52.948 53.050 0.035 0.000 1.036 5 N CB -0.722 37.781 38.487 0.027 0.000 1.423 5 N HN 0.452 nan 8.380 nan 0.000 0.495 6 c N 3.227 121.855 118.600 0.046 0.000 2.394 6 c HA 0.173 4.740 4.570 -0.005 0.000 0.362 6 c C 2.046 176.164 174.090 0.046 0.000 1.268 6 c CA -0.870 55.493 56.329 0.056 0.000 1.828 6 c CB 0.434 42.975 42.510 0.052 0.000 2.442 6 c HN 0.636 nan 8.230 nan 0.000 0.549 7 K N 1.702 122.134 120.400 0.055 0.000 2.057 7 K HA 0.006 4.323 4.320 -0.005 0.000 0.207 7 K C 0.750 177.375 176.600 0.042 0.000 1.049 7 K CA 1.632 57.947 56.287 0.047 0.000 0.931 7 K CB 0.132 32.669 32.500 0.062 0.000 0.714 7 K HN 0.899 nan 8.250 nan 0.000 0.440 8 A N 0.285 123.133 122.820 0.047 0.000 2.557 8 A HA 0.449 4.766 4.320 -0.005 0.000 0.292 8 A C -2.804 174.804 177.584 0.039 0.000 1.139 8 A CA -1.236 50.824 52.037 0.038 0.000 0.665 8 A CB 1.229 20.250 19.000 0.036 0.000 1.285 8 A HN 0.021 nan 8.150 nan 0.000 0.433 9 P HA 0.332 nan 4.420 nan 0.000 0.271 9 P C 0.760 178.081 177.300 0.035 0.000 1.233 9 P CA 1.698 64.816 63.100 0.031 0.000 0.764 9 P CB 0.664 32.379 31.700 0.024 0.000 0.825 10 G N 2.586 111.411 108.800 0.041 0.000 2.136 10 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.242 10 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.242 10 G C -0.007 174.929 174.900 0.059 0.000 0.989 10 G CA 0.056 45.182 45.100 0.044 0.000 0.682 10 G HN 0.780 nan 8.290 nan 0.000 0.522 11 N N -0.917 117.827 118.700 0.073 0.000 2.621 11 N HA 0.427 5.164 4.740 -0.005 0.000 0.271 11 N C 0.386 175.969 175.510 0.122 0.000 1.181 11 N CA -0.325 52.785 53.050 0.099 0.000 0.805 11 N CB 0.351 38.887 38.487 0.081 0.000 1.351 11 N HN 0.124 nan 8.380 nan 0.000 0.539 12 c N 2.509 121.209 118.600 0.167 0.000 3.386 12 c HA 0.254 4.821 4.570 -0.005 0.000 0.279 12 c C 0.349 174.590 174.090 0.252 0.000 1.508 12 c CA -0.799 55.636 56.329 0.176 0.000 1.801 12 c CB -2.120 40.480 42.510 0.149 0.000 2.798 12 c HN 0.770 nan 8.230 nan 0.000 0.605 13 W N 3.443 124.784 121.300 0.068 0.000 2.181 13 W HA 0.432 5.090 4.660 -0.004 0.000 0.335 13 W C -0.180 176.196 176.519 -0.238 0.000 1.310 13 W CA 0.955 58.241 57.345 -0.099 0.000 1.226 13 W CB 0.450 29.838 29.460 -0.119 0.000 1.155 13 W HN 0.331 nan 8.180 nan 0.000 0.565 14 E N 5.878 124.973 120.200 -1.842 0.000 2.304 14 E HA 0.246 4.594 4.350 -0.005 0.000 0.277 14 E C -2.483 172.978 176.600 -1.899 0.000 0.898 14 E CA -2.259 53.267 56.400 -1.457 0.000 0.764 14 E CB 1.711 31.049 29.700 -0.604 0.000 1.216 14 E HN 0.111 nan 8.360 nan 0.000 0.419 15 P HA -0.061 nan 4.420 nan 0.000 0.265 15 P C -0.727 176.357 177.300 -0.360 0.000 1.187 15 P CA 0.179 62.850 63.100 -0.714 0.000 0.766 15 P CB 0.525 32.084 31.700 -0.235 0.000 0.820 16 K N 4.345 124.657 120.400 -0.146 0.000 2.219 16 K HA 0.205 4.522 4.320 -0.005 0.000 0.258 16 K C -2.155 174.587 176.600 0.237 0.000 1.008 16 K CA -1.604 54.712 56.287 0.049 0.000 0.928 16 K CB -0.469 32.047 32.500 0.027 0.000 0.983 16 K HN 0.322 nan 8.250 nan 0.000 0.484 17 P HA -0.127 nan 4.420 nan 0.000 0.258 17 P C -1.158 176.213 177.300 0.118 0.000 1.172 17 P CA 0.980 64.153 63.100 0.122 0.000 0.762 17 P CB 0.220 31.971 31.700 0.085 0.000 0.764 18 D N 0.448 120.854 120.400 0.009 0.000 2.956 18 D HA -0.178 4.459 4.640 -0.005 0.000 0.223 18 D C -0.738 175.325 176.300 -0.396 0.000 1.102 18 D CA 1.084 54.982 54.000 -0.171 0.000 0.797 18 D CB -1.765 38.890 40.800 -0.241 0.000 1.094 18 D HN 0.382 nan 8.370 nan 0.000 0.438 19 Y N -0.602 119.744 120.300 0.077 0.000 2.524 19 Y HA 0.449 4.996 4.550 -0.005 0.000 0.347 19 Y C -1.758 174.214 175.900 0.119 0.000 1.005 19 Y CA -1.673 56.509 58.100 0.136 0.000 1.025 19 Y CB 1.325 39.848 38.460 0.105 0.000 1.275 19 Y HN -0.251 nan 8.280 nan 0.000 0.460 20 P HA 0.159 nan 4.420 nan 0.000 0.271 20 P C -0.224 177.233 177.300 0.263 0.000 1.233 20 P CA -0.013 63.226 63.100 0.231 0.000 0.789 20 P CB 1.303 33.137 31.700 0.223 0.000 0.951 21 A N 1.053 123.996 122.820 0.205 0.000 2.195 21 A HA 0.086 4.403 4.320 -0.005 0.000 0.210 21 A C 0.953 178.694 177.584 0.262 0.000 1.165 21 A CA 0.697 52.889 52.037 0.259 0.000 0.806 21 A CB -0.231 18.858 19.000 0.149 0.000 0.847 21 A HN 0.567 nan 8.150 nan 0.000 0.482 22 K N 0.220 120.724 120.400 0.174 0.000 2.615 22 K HA 0.360 4.677 4.320 -0.005 0.000 0.249 22 K C 0.526 177.186 176.600 0.100 0.000 0.977 22 K CA -0.043 56.305 56.287 0.102 0.000 0.833 22 K CB 1.988 34.531 32.500 0.072 0.000 1.208 22 K HN 0.039 nan 8.250 nan 0.000 0.443 23 V N 0.305 120.266 119.914 0.079 0.000 2.626 23 V HA -0.019 4.098 4.120 -0.005 0.000 0.252 23 V C 0.845 176.977 176.094 0.062 0.000 1.067 23 V CA 0.736 63.097 62.300 0.102 0.000 1.081 23 V CB -0.585 31.287 31.823 0.083 0.000 0.686 23 V HN 0.837 nan 8.190 nan 0.000 0.468 24 E N 1.613 121.831 120.200 0.031 0.000 2.493 24 E HA 0.293 4.640 4.350 -0.005 0.000 0.255 24 E C 1.166 177.776 176.600 0.017 0.000 0.999 24 E CA 0.767 57.175 56.400 0.014 0.000 0.934 24 E CB -0.101 29.604 29.700 0.009 0.000 0.940 24 E HN 0.833 nan 8.360 nan 0.000 0.473 25 G N 3.269 112.072 108.800 0.005 0.000 2.136 25 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.242 25 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.242 25 G C 0.039 174.936 174.900 -0.005 0.000 0.989 25 G CA 0.440 45.539 45.100 -0.001 0.000 0.682 25 G HN 0.847 nan 8.290 nan 0.000 0.522 26 S N -1.128 114.572 115.700 0.000 0.000 2.726 26 S HA 0.706 5.173 4.470 -0.005 0.000 0.308 26 S C 1.225 175.772 174.600 -0.088 0.000 1.115 26 S CA 0.102 58.287 58.200 -0.025 0.000 0.965 26 S CB 1.588 64.816 63.200 0.047 0.000 1.145 26 S HN 0.754 nan 8.310 nan 0.000 0.532 27 K N -0.605 119.654 120.400 -0.236 0.000 2.574 27 K HA -0.037 4.280 4.320 -0.005 0.000 0.193 27 K C -0.004 176.411 176.600 -0.308 0.000 1.035 27 K CA 1.162 57.255 56.287 -0.323 0.000 0.982 27 K CB -0.549 31.668 32.500 -0.472 0.000 0.795 27 K HN 0.651 nan 8.250 nan 0.000 0.491 28 Y N 1.032 121.348 120.300 0.027 0.000 2.481 28 Y HA 0.185 4.732 4.550 -0.005 0.000 0.247 28 Y C -0.039 175.853 175.900 -0.014 0.000 1.151 28 Y CA -1.717 56.399 58.100 0.026 0.000 1.238 28 Y CB -0.015 38.486 38.460 0.069 0.000 1.179 28 Y HN 0.082 nan 8.280 nan 0.000 0.524 29 D N 3.371 123.820 120.400 0.082 0.000 2.451 29 D HA -0.034 4.603 4.640 -0.005 0.000 0.254 29 D C -1.277 174.988 176.300 -0.058 0.000 1.204 29 D CA -1.137 52.867 54.000 0.006 0.000 0.896 29 D CB 1.178 41.969 40.800 -0.015 0.000 1.136 29 D HN 0.138 nan 8.370 nan 0.000 0.499 30 P HA -0.149 nan 4.420 nan 0.000 0.223 30 P C -0.173 176.883 177.300 -0.405 0.000 1.151 30 P CA 0.516 63.404 63.100 -0.354 0.000 0.787 30 P CB 0.125 31.435 31.700 -0.649 0.000 0.788 31 Q N -0.451 119.183 119.800 -0.276 0.000 2.439 31 Q HA -0.171 4.166 4.340 -0.005 0.000 0.325 31 Q C -0.300 175.628 176.000 -0.120 0.000 1.372 31 Q CA 0.236 55.950 55.803 -0.148 0.000 0.909 31 Q CB -1.796 26.895 28.738 -0.079 0.000 1.167 31 Q HN 0.577 nan 8.270 nan 0.000 0.418 32 H N 0.779 119.852 119.070 0.005 0.000 2.897 32 H HA 0.048 4.601 4.556 -0.005 0.000 0.347 32 H C 0.304 175.633 175.328 0.002 0.000 1.068 32 H CA 0.076 56.125 56.048 0.002 0.000 1.426 32 H CB 0.616 30.377 29.762 -0.002 0.000 1.410 32 H HN 0.220 nan 8.280 nan 0.000 0.597 33 D N 3.791 124.276 120.400 0.141 0.000 2.339 33 D HA 0.116 4.753 4.640 -0.005 0.000 0.241 33 D C -1.707 174.628 176.300 0.058 0.000 1.183 33 D CA -2.163 51.881 54.000 0.073 0.000 0.859 33 D CB 1.055 41.887 40.800 0.052 0.000 1.067 33 D HN 0.154 nan 8.370 nan 0.000 0.484 34 P HA -0.186 nan 4.420 nan 0.000 0.217 34 P C 0.980 178.289 177.300 0.015 0.000 1.151 34 P CA 1.669 64.786 63.100 0.028 0.000 0.849 34 P CB 0.183 31.897 31.700 0.023 0.000 0.787 35 A N -0.682 122.148 122.820 0.016 0.000 1.972 35 A HA -0.235 4.082 4.320 -0.005 0.000 0.219 35 A C 2.285 179.873 177.584 0.007 0.000 1.169 35 A CA 1.925 53.968 52.037 0.011 0.000 0.635 35 A CB -1.076 17.931 19.000 0.012 0.000 0.810 35 A HN 0.129 nan 8.150 nan 0.000 0.446 36 E N -0.027 120.179 120.200 0.010 0.000 2.076 36 E HA 0.036 4.383 4.350 -0.005 0.000 0.190 36 E C 1.756 178.347 176.600 -0.015 0.000 0.979 36 E CA 0.619 57.021 56.400 0.002 0.000 0.807 36 E CB -0.282 29.425 29.700 0.012 0.000 0.761 36 E HN 0.573 nan 8.360 nan 0.000 0.454 37 L N 0.063 121.273 121.223 -0.021 0.000 2.450 37 L HA -0.043 4.294 4.340 -0.005 0.000 0.224 37 L C 2.001 178.853 176.870 -0.031 0.000 1.149 37 L CA 0.810 55.622 54.840 -0.047 0.000 0.816 37 L CB -0.183 41.848 42.059 -0.048 0.000 0.932 37 L HN 0.076 nan 8.230 nan 0.000 0.449 38 S N -0.953 114.737 115.700 -0.016 0.000 2.523 38 S HA 0.068 4.535 4.470 -0.005 0.000 0.217 38 S C 1.721 176.317 174.600 -0.007 0.000 0.996 38 S CA -0.173 58.021 58.200 -0.010 0.000 0.921 38 S CB 0.197 63.395 63.200 -0.004 0.000 0.829 38 S HN 0.290 nan 8.310 nan 0.000 0.495 39 K N 0.994 121.389 120.400 -0.008 0.000 2.063 39 K HA -0.127 4.190 4.320 -0.005 0.000 0.208 39 K C 2.170 178.769 176.600 -0.002 0.000 1.048 39 K CA 1.387 57.672 56.287 -0.003 0.000 0.928 39 K CB -0.141 32.358 32.500 -0.003 0.000 0.713 39 K HN 0.453 nan 8.250 nan 0.000 0.442 40 Q N -0.162 119.633 119.800 -0.008 0.000 2.045 40 Q HA -0.166 4.171 4.340 -0.005 0.000 0.206 40 Q C 2.360 178.360 176.000 0.000 0.000 0.991 40 Q CA 1.705 57.505 55.803 -0.005 0.000 0.851 40 Q CB -0.388 28.343 28.738 -0.013 0.000 0.911 40 Q HN 0.510 nan 8.270 nan 0.000 0.418 41 G N 0.852 109.651 108.800 -0.002 0.000 2.418 41 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.217 41 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.217 41 G C 1.048 175.953 174.900 0.007 0.000 1.158 41 G CA 0.894 45.995 45.100 0.002 0.000 0.771 41 G HN 0.365 nan 8.290 nan 0.000 0.545 42 E N 0.260 120.464 120.200 0.007 0.000 2.110 42 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 42 E C 2.654 179.264 176.600 0.016 0.000 0.988 42 E CA 1.027 57.434 56.400 0.011 0.000 0.804 42 E CB -0.155 29.550 29.700 0.008 0.000 0.745 42 E HN 0.406 nan 8.360 nan 0.000 0.458 43 S N 0.592 116.301 115.700 0.015 0.000 2.368 43 S HA -0.092 4.376 4.470 -0.005 0.000 0.225 43 S C 1.971 176.587 174.600 0.026 0.000 1.030 43 S CA 0.721 58.933 58.200 0.020 0.000 0.999 43 S CB -0.106 63.104 63.200 0.017 0.000 0.844 43 S HN 0.168 nan 8.310 nan 0.000 0.459 44 L N 0.921 122.157 121.223 0.022 0.000 2.093 44 L HA -0.052 4.285 4.340 -0.005 0.000 0.208 44 L C 2.875 179.764 176.870 0.032 0.000 1.085 44 L CA 1.096 55.952 54.840 0.026 0.000 0.755 44 L CB -0.642 41.429 42.059 0.020 0.000 0.904 44 L HN 0.406 nan 8.230 nan 0.000 0.435 45 A N 0.090 122.927 122.820 0.028 0.000 1.877 45 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 45 A C 2.344 179.956 177.584 0.046 0.000 1.186 45 A CA 1.987 54.044 52.037 0.033 0.000 0.620 45 A CB -0.946 18.069 19.000 0.025 0.000 0.822 45 A HN 0.324 nan 8.150 nan 0.000 0.443 46 V N -2.324 117.617 119.914 0.044 0.000 2.427 46 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 46 V C 2.269 178.402 176.094 0.064 0.000 1.051 46 V CA 2.293 64.626 62.300 0.055 0.000 1.048 46 V CB -0.907 30.942 31.823 0.043 0.000 0.666 46 V HN 0.510 nan 8.190 nan 0.000 0.456 47 M N 0.266 119.898 119.600 0.054 0.000 2.099 47 M HA -0.110 4.367 4.480 -0.005 0.000 0.262 47 M C 2.178 178.520 176.300 0.070 0.000 1.067 47 M CA 2.326 57.659 55.300 0.056 0.000 1.124 47 M CB -0.761 31.872 32.600 0.054 0.000 1.353 47 M HN 0.335 nan 8.290 nan 0.000 0.410 48 D N 0.827 121.267 120.400 0.066 0.000 2.123 48 D HA -0.131 4.506 4.640 -0.005 0.000 0.196 48 D C 1.986 178.346 176.300 0.099 0.000 0.992 48 D CA 1.699 55.741 54.000 0.070 0.000 0.833 48 D CB -0.270 40.561 40.800 0.051 0.000 0.954 48 D HN 0.335 nan 8.370 nan 0.000 0.455 49 A N 1.785 124.673 122.820 0.114 0.000 1.852 49 A HA -0.267 4.050 4.320 -0.005 0.000 0.217 49 A C 2.204 179.970 177.584 0.303 0.000 1.215 49 A CA 1.909 54.058 52.037 0.187 0.000 0.641 49 A CB -0.744 18.358 19.000 0.170 0.000 0.838 49 A HN 0.157 nan 8.150 nan 0.000 0.450 50 R N -0.459 120.176 120.500 0.225 0.000 2.103 50 R HA -0.190 4.147 4.340 -0.005 0.000 0.242 50 R C 2.065 178.469 176.300 0.173 0.000 1.142 50 R CA 1.793 58.001 56.100 0.181 0.000 0.960 50 R CB -0.690 29.605 30.300 -0.009 0.000 0.858 50 R HN 0.727 nan 8.270 nan 0.000 0.439 51 N N 0.284 119.057 118.700 0.123 0.000 2.205 51 N HA -0.187 4.551 4.740 -0.005 0.000 0.186 51 N C 1.647 177.245 175.510 0.146 0.000 1.015 51 N CA 0.745 53.865 53.050 0.116 0.000 0.862 51 N CB -0.022 38.526 38.487 0.102 0.000 0.986 51 N HN 0.348 nan 8.380 nan 0.000 0.429 52 E N 0.060 120.351 120.200 0.152 0.000 2.051 52 E HA -0.181 4.166 4.350 -0.005 0.000 0.192 52 E C 1.345 178.000 176.600 0.092 0.000 0.991 52 E CA 1.152 57.590 56.400 0.064 0.000 0.799 52 E CB -0.017 29.654 29.700 -0.049 0.000 0.748 52 E HN 0.444 nan 8.360 nan 0.000 0.449 53 W N 0.647 122.030 121.300 0.137 0.000 2.425 53 W HA -0.048 4.609 4.660 -0.005 0.000 0.277 53 W C 2.292 178.906 176.519 0.158 0.000 1.231 53 W CA 0.517 58.006 57.345 0.240 0.000 1.248 53 W CB -0.069 29.546 29.460 0.258 0.000 1.117 53 W HN -0.007 nan 8.180 nan 0.000 0.568 54 R N -0.286 120.352 120.500 0.229 0.000 2.092 54 R HA -0.094 4.243 4.340 -0.005 0.000 0.231 54 R C 1.866 178.218 176.300 0.086 0.000 1.119 54 R CA 1.579 57.692 56.100 0.021 0.000 0.970 54 R CB -0.934 29.363 30.300 -0.006 0.000 0.864 54 R HN 0.152 nan 8.270 nan 0.000 0.440 55 V N -0.209 119.803 119.914 0.162 0.000 2.379 55 V HA -0.206 3.911 4.120 -0.005 0.000 0.245 55 V C 1.891 178.077 176.094 0.154 0.000 1.044 55 V CA 1.452 63.847 62.300 0.158 0.000 1.036 55 V CB -0.545 31.358 31.823 0.133 0.000 0.664 55 V HN 0.448 nan 8.190 nan 0.000 0.453 56 W N 1.620 122.911 121.300 -0.015 0.000 2.380 56 W HA -0.196 4.464 4.660 -0.001 0.000 0.317 56 W C 2.331 178.851 176.519 0.002 0.000 1.196 56 W CA 1.970 59.292 57.345 -0.040 0.000 1.307 56 W CB -0.794 28.589 29.460 -0.129 0.000 1.157 56 W HN 0.288 nan 8.180 nan 0.000 0.483 57 N N -0.152 118.421 118.700 -0.212 0.000 2.091 57 N HA -0.330 4.408 4.740 -0.005 0.000 0.193 57 N C 2.083 177.394 175.510 -0.332 0.000 1.021 57 N CA 2.063 54.825 53.050 -0.481 0.000 0.862 57 N CB -0.500 37.877 38.487 -0.184 0.000 1.018 57 N HN 0.314 nan 8.380 nan 0.000 0.429 58 M N 0.583 120.091 119.600 -0.154 0.000 2.229 58 M HA -0.128 4.349 4.480 -0.005 0.000 0.264 58 M C 1.669 177.928 176.300 -0.068 0.000 1.063 58 M CA 1.431 56.702 55.300 -0.049 0.000 1.114 58 M CB 0.123 32.798 32.600 0.125 0.000 1.387 58 M HN 0.060 nan 8.290 nan 0.000 0.420 59 K N -0.103 120.237 120.400 -0.101 0.000 2.076 59 K HA -0.134 4.183 4.320 -0.005 0.000 0.204 59 K C 2.033 178.545 176.600 -0.148 0.000 1.051 59 K CA 1.162 57.399 56.287 -0.083 0.000 0.949 59 K CB -0.104 32.376 32.500 -0.032 0.000 0.726 59 K HN 0.305 nan 8.250 nan 0.000 0.443 60 K N 0.347 120.559 120.400 -0.312 0.000 2.296 60 K HA -0.040 4.278 4.320 -0.005 0.000 0.200 60 K C 0.965 177.422 176.600 -0.239 0.000 1.048 60 K CA 1.219 57.312 56.287 -0.323 0.000 0.966 60 K CB 0.355 32.480 32.500 -0.624 0.000 0.754 60 K HN 0.010 nan 8.250 nan 0.000 0.466 61 T N -1.568 112.849 114.554 -0.229 0.000 2.969 61 T HA 0.168 4.515 4.350 -0.005 0.000 0.250 61 T C 0.957 175.607 174.700 -0.082 0.000 1.021 61 T CA 0.410 62.421 62.100 -0.148 0.000 1.003 61 T CB 0.880 69.651 68.868 -0.161 0.000 1.040 61 T HN 0.411 nan 8.240 nan 0.000 0.492 62 G N 2.694 111.454 108.800 -0.066 0.000 2.205 62 G HA2 -0.292 3.666 3.960 -0.005 0.000 0.261 62 G HA3 -0.292 3.666 3.960 -0.005 0.000 0.261 62 G C 0.131 175.035 174.900 0.007 0.000 0.980 62 G CA 0.770 45.857 45.100 -0.022 0.000 0.632 62 G HN 0.725 nan 8.290 nan 0.000 0.533 63 K N -0.955 119.445 120.400 0.001 0.000 2.238 63 K HA 0.813 5.130 4.320 -0.005 0.000 0.239 63 K C -0.995 175.658 176.600 0.088 0.000 0.987 63 K CA -1.293 55.020 56.287 0.043 0.000 0.857 63 K CB 2.023 34.530 32.500 0.012 0.000 1.154 63 K HN 0.348 nan 8.250 nan 0.000 0.439 64 F N 1.124 121.069 119.950 -0.009 0.000 2.495 64 F HA 0.425 4.949 4.527 -0.005 0.000 0.327 64 F C -1.150 174.664 175.800 0.023 0.000 1.103 64 F CA -0.551 57.453 58.000 0.008 0.000 0.949 64 F CB 2.145 41.158 39.000 0.022 0.000 1.142 64 F HN 0.800 nan 8.300 nan 0.000 0.457 65 E N 4.469 124.176 120.200 -0.822 0.000 2.248 65 E HA 0.216 4.563 4.350 -0.005 0.000 0.267 65 E C -1.186 174.957 176.600 -0.762 0.000 0.877 65 E CA -0.484 55.613 56.400 -0.506 0.000 0.759 65 E CB 1.183 30.721 29.700 -0.271 0.000 1.182 65 E HN 0.638 nan 8.360 nan 0.000 0.418 66 Y N 3.053 123.159 120.300 -0.324 0.000 2.266 66 Y HA 0.207 4.755 4.550 -0.004 0.000 0.294 66 Y C 0.504 176.317 175.900 -0.145 0.000 1.127 66 Y CA 0.748 58.770 58.100 -0.130 0.000 1.140 66 Y CB 0.366 38.910 38.460 0.140 0.000 1.071 66 Y HN 0.560 nan 8.280 nan 0.000 0.525 67 D N 1.169 121.568 120.400 -0.002 0.000 2.356 67 D HA -0.018 4.619 4.640 -0.005 0.000 0.272 67 D C 1.553 177.683 176.300 -0.283 0.000 1.337 67 D CA 0.538 54.469 54.000 -0.115 0.000 0.970 67 D CB 0.874 41.674 40.800 -0.001 0.000 1.092 67 D HN 0.306 nan 8.370 nan 0.000 0.516 68 V N 2.775 122.403 119.914 -0.477 0.000 2.546 68 V HA -0.218 3.899 4.120 -0.005 0.000 0.254 68 V C 1.965 177.670 176.094 -0.649 0.000 1.076 68 V CA 1.074 62.925 62.300 -0.747 0.000 1.087 68 V CB -0.554 30.460 31.823 -1.348 0.000 0.674 68 V HN 0.306 nan 8.190 nan 0.000 0.470 69 K N 0.937 121.102 120.400 -0.391 0.000 2.442 69 K HA -0.040 4.277 4.320 -0.005 0.000 0.198 69 K C 1.556 178.091 176.600 -0.107 0.000 1.044 69 K CA 1.114 57.294 56.287 -0.177 0.000 0.948 69 K CB -0.256 32.186 32.500 -0.097 0.000 0.762 69 K HN 0.602 nan 8.250 nan 0.000 0.472 70 K N 0.295 120.617 120.400 -0.129 0.000 2.514 70 K HA 0.283 4.600 4.320 -0.005 0.000 0.207 70 K C 0.042 176.603 176.600 -0.066 0.000 1.035 70 K CA -0.115 56.129 56.287 -0.073 0.000 1.113 70 K CB 0.600 33.065 32.500 -0.058 0.000 0.846 70 K HN -0.008 nan 8.250 nan 0.000 0.491 71 I N 1.349 121.877 120.570 -0.070 0.000 2.392 71 I HA 0.115 4.282 4.170 -0.005 0.000 0.295 71 I C -0.157 176.020 176.117 0.100 0.000 0.985 71 I CA -0.778 60.527 61.300 0.008 0.000 1.221 71 I CB 1.344 39.374 38.000 0.050 0.000 1.366 71 I HN -0.046 nan 8.210 nan 0.000 0.467 72 D N 5.475 125.947 120.400 0.120 0.000 2.336 72 D HA 0.274 4.911 4.640 -0.005 0.000 0.249 72 D C 0.925 177.417 176.300 0.320 0.000 1.213 72 D CA 0.649 54.742 54.000 0.155 0.000 0.870 72 D CB 1.408 42.265 40.800 0.095 0.000 1.076 72 D HN 0.954 nan 8.370 nan 0.000 0.483 73 G N 2.660 111.619 108.800 0.264 0.000 2.184 73 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.206 73 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.206 73 G C 0.156 175.181 174.900 0.208 0.000 0.995 73 G CA -0.422 44.869 45.100 0.318 0.000 0.651 73 G HN 0.517 nan 8.290 nan 0.000 0.511 74 Y N 1.779 121.990 120.300 -0.148 0.000 2.497 74 Y HA 0.483 5.031 4.550 -0.004 0.000 0.334 74 Y C -0.045 175.456 175.900 -0.666 0.000 1.199 74 Y CA 0.159 57.757 58.100 -0.838 0.000 1.425 74 Y CB 1.094 39.179 38.460 -0.624 0.000 1.291 74 Y HN 0.200 nan 8.280 nan 0.000 0.562 75 D N 3.899 123.186 120.400 -1.855 0.000 2.613 75 D HA 0.179 4.816 4.640 -0.005 0.000 0.230 75 D C 0.143 175.733 176.300 -1.184 0.000 1.365 75 D CA -0.360 52.980 54.000 -1.100 0.000 0.976 75 D CB 1.061 41.595 40.800 -0.444 0.000 1.415 75 D HN 0.710 nan 8.370 nan 0.000 0.589 76 E N 0.913 120.535 120.200 -0.964 0.000 2.086 76 E HA -0.179 4.168 4.350 -0.005 0.000 0.205 76 E C 0.642 177.100 176.600 -0.235 0.000 1.027 76 E CA 1.730 57.843 56.400 -0.478 0.000 0.830 76 E CB -0.118 29.462 29.700 -0.199 0.000 0.751 76 E HN 0.579 nan 8.360 nan 0.000 0.456 77 T N -0.396 114.049 114.554 -0.181 0.000 3.855 77 T HA 0.440 4.787 4.350 -0.005 0.000 0.306 77 T C -0.290 174.382 174.700 -0.047 0.000 1.575 77 T CA -0.487 61.565 62.100 -0.080 0.000 1.214 77 T CB -0.013 68.817 68.868 -0.064 0.000 1.262 77 T HN 0.014 nan 8.240 nan 0.000 0.883 78 K N 0.334 120.743 120.400 0.016 0.000 2.712 78 K HA 0.521 4.838 4.320 -0.005 0.000 0.274 78 K C -1.047 175.712 176.600 0.264 0.000 1.025 78 K CA -0.653 55.688 56.287 0.089 0.000 0.904 78 K CB 1.246 33.786 32.500 0.067 0.000 1.392 78 K HN 0.370 nan 8.250 nan 0.000 0.392 79 A N 3.331 126.188 122.820 0.061 0.000 2.280 79 A HA 0.638 4.956 4.320 -0.005 0.000 0.268 79 A C -2.330 174.889 177.584 -0.607 0.000 1.111 79 A CA -0.953 50.995 52.037 -0.149 0.000 0.814 79 A CB -0.231 18.655 19.000 -0.189 0.000 1.093 79 A HN 0.524 nan 8.150 nan 0.000 0.498 80 P HA 0.308 nan 4.420 nan 0.000 0.274 80 P C -2.698 173.939 177.300 -1.106 0.000 1.237 80 P CA -1.229 60.811 63.100 -1.766 0.000 0.793 80 P CB -0.540 30.215 31.700 -1.576 0.000 0.977 81 P HA 0.145 nan 4.420 nan 0.000 0.271 81 P C -0.318 176.712 177.300 -0.451 0.000 1.226 81 P CA 0.060 62.768 63.100 -0.654 0.000 0.765 81 P CB 0.078 31.468 31.700 -0.515 0.000 0.835 82 A N 3.300 125.969 122.820 -0.252 0.000 2.500 82 A HA 0.195 4.513 4.320 -0.005 0.000 0.285 82 A C 0.482 178.036 177.584 -0.051 0.000 1.183 82 A CA 0.567 52.519 52.037 -0.142 0.000 0.851 82 A CB -0.853 18.085 19.000 -0.103 0.000 1.091 82 A HN 0.638 nan 8.150 nan 0.000 0.521 83 E N 0.000 120.206 120.200 0.010 0.000 2.725 83 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 83 E CA 0.000 56.455 56.400 0.092 0.000 0.976 83 E CB 0.000 29.828 29.700 0.213 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440