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 1yhq_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.014 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 2 W N 3.540 124.840 121.300 -0.001 0.000 2.316 2 W HA 0.581 5.241 4.660 0.000 0.000 0.321 2 W C -0.736 175.780 176.519 -0.004 0.000 1.203 2 W CA -0.471 56.874 57.345 -0.000 0.000 1.214 2 W CB 0.029 29.490 29.460 0.001 0.000 1.169 2 W HN 0.487 nan 8.180 nan 0.000 0.561 3 D N 1.706 122.236 120.400 0.216 0.000 2.283 3 D HA 0.133 4.773 4.640 0.000 0.000 0.248 3 D C 1.168 177.633 176.300 0.273 0.000 1.072 3 D CA -0.495 53.564 54.000 0.099 0.000 0.929 3 D CB 2.812 43.658 40.800 0.077 0.000 1.182 3 D HN 0.119 nan 8.370 nan 0.000 0.433 4 V N 1.275 121.271 119.914 0.136 0.000 2.283 4 V HA -0.086 4.034 4.120 0.000 0.000 0.243 4 V C 1.224 177.397 176.094 0.132 0.000 1.039 4 V CA 0.961 63.390 62.300 0.216 0.000 1.016 4 V CB -0.118 31.753 31.823 0.080 0.000 0.650 4 V HN 0.458 nan 8.190 nan 0.000 0.449 5 I N 0.409 121.010 120.570 0.051 0.000 2.371 5 I HA 0.143 4.313 4.170 0.000 0.000 0.290 5 I C 1.127 177.296 176.117 0.085 0.000 1.028 5 I CA 0.172 61.486 61.300 0.024 0.000 1.345 5 I CB 1.181 39.154 38.000 -0.045 0.000 1.407 5 I HN 0.108 nan 8.210 nan 0.000 0.501 6 K N 4.073 124.517 120.400 0.073 0.000 2.121 6 K HA 0.110 4.430 4.320 0.000 0.000 0.203 6 K C -0.359 176.359 176.600 0.197 0.000 1.041 6 K CA 0.656 56.999 56.287 0.093 0.000 0.969 6 K CB 0.271 32.772 32.500 0.002 0.000 0.799 6 K HN 0.813 nan 8.250 nan 0.000 0.456 7 H N -3.126 116.078 119.070 0.224 0.000 2.984 7 H HA 0.277 4.833 4.556 0.000 0.000 0.298 7 H C -3.266 172.224 175.328 0.269 0.000 1.378 7 H CA -1.952 54.234 56.048 0.230 0.000 1.241 7 H CB 0.409 30.252 29.762 0.134 0.000 1.894 7 H HN -0.233 nan 8.280 nan 0.000 0.511 8 P HA 0.075 nan 4.420 nan 0.000 0.271 8 P C -0.635 176.758 177.300 0.155 0.000 1.216 8 P CA 0.058 63.185 63.100 0.045 0.000 0.771 8 P CB 0.282 31.960 31.700 -0.036 0.000 0.864 9 H N 3.726 122.747 119.070 -0.082 0.000 2.820 9 H HA 0.255 4.811 4.556 0.000 0.000 0.278 9 H C -0.911 174.377 175.328 -0.066 0.000 1.142 9 H CA -0.309 55.736 56.048 -0.005 0.000 1.346 9 H CB 0.446 30.184 29.762 -0.039 0.000 1.438 9 H HN 0.107 nan 8.280 nan 0.000 0.473 10 V N 6.988 126.759 119.914 -0.239 0.000 2.294 10 V HA 0.357 4.477 4.120 0.000 0.000 0.272 10 V C -0.457 175.501 176.094 -0.226 0.000 1.027 10 V CA 0.026 62.214 62.300 -0.187 0.000 0.823 10 V CB 0.900 32.649 31.823 -0.124 0.000 1.030 10 V HN 0.940 nan 8.190 nan 0.000 0.457 11 T N 1.445 115.898 114.554 -0.169 0.000 2.841 11 T HA 0.538 4.888 4.350 0.000 0.000 0.296 11 T C 0.672 175.329 174.700 -0.073 0.000 1.166 11 T CA -0.196 61.831 62.100 -0.121 0.000 1.007 11 T CB 1.816 70.630 68.868 -0.090 0.000 1.253 11 T HN 0.442 nan 8.240 nan 0.000 0.511 12 E N 0.965 121.129 120.200 -0.061 0.000 2.070 12 E HA -0.167 4.183 4.350 0.000 0.000 0.197 12 E C 1.882 178.439 176.600 -0.071 0.000 1.004 12 E CA 1.652 58.013 56.400 -0.065 0.000 0.805 12 E CB -0.229 29.442 29.700 -0.049 0.000 0.744 12 E HN 0.759 nan 8.360 nan 0.000 0.451 13 K N 0.472 120.850 120.400 -0.038 0.000 2.097 13 K HA -0.098 4.222 4.320 0.000 0.000 0.206 13 K C 2.104 178.677 176.600 -0.045 0.000 1.049 13 K CA 1.211 57.478 56.287 -0.034 0.000 0.933 13 K CB -0.179 32.323 32.500 0.004 0.000 0.717 13 K HN 0.189 nan 8.250 nan 0.000 0.442 14 A N 0.888 123.696 122.820 -0.021 0.000 1.930 14 A HA -0.147 4.173 4.320 0.000 0.000 0.217 14 A C 2.052 179.578 177.584 -0.096 0.000 1.175 14 A CA 1.375 53.394 52.037 -0.030 0.000 0.627 14 A CB -0.348 18.657 19.000 0.008 0.000 0.815 14 A HN 0.261 nan 8.150 nan 0.000 0.443 15 M N 0.396 119.924 119.600 -0.120 0.000 2.132 15 M HA -0.103 4.377 4.480 0.000 0.000 0.263 15 M C 1.671 177.819 176.300 -0.252 0.000 1.065 15 M CA 1.147 56.351 55.300 -0.161 0.000 1.122 15 M CB -1.776 30.733 32.600 -0.151 0.000 1.365 15 M HN 0.400 nan 8.290 nan 0.000 0.411 16 N N 1.117 119.635 118.700 -0.302 0.000 2.069 16 N HA -0.168 4.572 4.740 0.000 0.000 0.191 16 N C 1.285 176.592 175.510 -0.339 0.000 1.031 16 N CA 1.473 54.212 53.050 -0.518 0.000 0.852 16 N CB -0.539 37.730 38.487 -0.364 0.000 1.018 16 N HN 0.324 nan 8.380 nan 0.000 0.423 17 D N 0.579 120.886 120.400 -0.156 0.000 2.178 17 D HA -0.113 4.527 4.640 0.000 0.000 0.201 17 D C 1.927 178.191 176.300 -0.061 0.000 0.980 17 D CA 0.489 54.450 54.000 -0.065 0.000 0.842 17 D CB -0.133 40.639 40.800 -0.046 0.000 0.948 17 D HN 0.295 nan 8.370 nan 0.000 0.472 18 M N 0.138 119.675 119.600 -0.105 0.000 2.123 18 M HA -0.131 4.349 4.480 0.000 0.000 0.263 18 M C 1.011 177.282 176.300 -0.049 0.000 1.069 18 M CA 1.466 56.717 55.300 -0.080 0.000 1.133 18 M CB 0.225 32.763 32.600 -0.103 0.000 1.356 18 M HN -0.186 nan 8.290 nan 0.000 0.415 19 D N -0.052 120.283 120.400 -0.110 0.000 2.103 19 D HA -0.091 4.549 4.640 0.000 0.000 0.199 19 D C 1.865 178.326 176.300 0.270 0.000 0.978 19 D CA 1.535 55.535 54.000 -0.002 0.000 0.829 19 D CB -0.349 40.365 40.800 -0.144 0.000 0.981 19 D HN 0.482 nan 8.370 nan 0.000 0.464 20 F N 0.280 120.225 119.950 -0.008 0.000 2.473 20 F HA 0.113 4.640 4.527 0.000 0.000 0.294 20 F C 1.878 177.675 175.800 -0.005 0.000 1.103 20 F CA 0.198 58.195 58.000 -0.006 0.000 1.442 20 F CB 0.361 39.358 39.000 -0.005 0.000 1.097 20 F HN -0.171 nan 8.300 nan 0.000 0.547 21 Q N -0.332 119.570 119.800 0.170 0.000 2.127 21 Q HA 0.076 4.416 4.340 0.000 0.000 0.222 21 Q C -0.325 175.708 176.000 0.056 0.000 0.794 21 Q CA -0.178 55.682 55.803 0.096 0.000 1.010 21 Q CB 0.562 29.346 28.738 0.078 0.000 1.170 21 Q HN 0.161 nan 8.270 nan 0.000 0.479 22 N N 1.834 120.563 118.700 0.049 0.000 2.735 22 N HA -0.171 4.570 4.740 0.000 0.000 0.248 22 N C -1.452 174.066 175.510 0.013 0.000 1.083 22 N CA 0.920 53.987 53.050 0.027 0.000 0.703 22 N CB -0.552 37.954 38.487 0.032 0.000 1.005 22 N HN 0.208 nan 8.380 nan 0.000 0.550 23 K N 0.090 120.490 120.400 0.000 0.000 2.203 23 K HA 0.605 4.925 4.320 0.000 0.000 0.251 23 K C -0.260 176.311 176.600 -0.048 0.000 0.944 23 K CA -0.733 55.549 56.287 -0.008 0.000 0.829 23 K CB 1.573 34.072 32.500 -0.003 0.000 1.125 23 K HN 0.050 nan 8.250 nan 0.000 0.430 24 L N 2.160 123.353 121.223 -0.050 0.000 2.346 24 L HA 0.410 4.750 4.340 0.000 0.000 0.274 24 L C -0.451 176.296 176.870 -0.205 0.000 1.007 24 L CA -0.855 53.876 54.840 -0.181 0.000 0.818 24 L CB 1.943 43.892 42.059 -0.184 0.000 1.284 24 L HN 0.475 nan 8.230 nan 0.000 0.424 25 Q N 1.982 121.557 119.800 -0.374 0.000 2.312 25 Q HA 0.637 4.977 4.340 0.000 0.000 0.263 25 Q C -1.631 174.102 176.000 -0.446 0.000 0.995 25 Q CA -0.472 55.190 55.803 -0.234 0.000 0.853 25 Q CB 2.546 31.235 28.738 -0.083 0.000 1.300 25 Q HN 0.334 nan 8.270 nan 0.000 0.448 26 F N 0.102 120.044 119.950 -0.013 0.000 2.603 26 F HA 0.653 5.180 4.527 0.000 0.000 0.317 26 F C -0.268 175.482 175.800 -0.083 0.000 1.066 26 F CA -1.110 56.877 58.000 -0.021 0.000 0.941 26 F CB 1.581 40.565 39.000 -0.027 0.000 1.291 26 F HN 0.495 nan 8.300 nan 0.000 0.472 27 A N 1.841 124.676 122.820 0.024 0.000 2.260 27 A HA 0.760 5.080 4.320 0.000 0.000 0.308 27 A C -0.744 176.797 177.584 -0.072 0.000 1.254 27 A CA -0.489 51.456 52.037 -0.153 0.000 0.874 27 A CB 0.345 18.975 19.000 -0.616 0.000 1.153 27 A HN 0.907 nan 8.150 nan 0.000 0.527 28 V N 0.019 119.918 119.914 -0.024 0.000 3.102 28 V HA 0.544 4.664 4.120 0.000 0.000 0.312 28 V C -0.229 175.858 176.094 -0.011 0.000 1.135 28 V CA -1.135 61.168 62.300 0.006 0.000 1.022 28 V CB 1.759 33.596 31.823 0.023 0.000 1.056 28 V HN 0.781 nan 8.190 nan 0.000 0.436 29 D N 2.314 122.724 120.400 0.017 0.000 2.450 29 D HA -0.005 4.635 4.640 0.000 0.000 0.247 29 D C 0.846 177.041 176.300 -0.176 0.000 1.162 29 D CA 0.544 54.485 54.000 -0.099 0.000 0.879 29 D CB 1.277 42.005 40.800 -0.119 0.000 1.163 29 D HN 0.894 nan 8.370 nan 0.000 0.472 30 D N 3.410 123.687 120.400 -0.205 0.000 2.403 30 D HA -0.163 4.477 4.640 0.000 0.000 0.227 30 D C 0.891 177.059 176.300 -0.220 0.000 0.995 30 D CA 0.389 54.286 54.000 -0.171 0.000 0.928 30 D CB 0.064 40.782 40.800 -0.137 0.000 0.887 30 D HN 0.417 nan 8.370 nan 0.000 0.529 31 R N 0.145 120.402 120.500 -0.405 0.000 2.312 31 R HA 0.292 4.632 4.340 0.000 0.000 0.205 31 R C 0.816 177.057 176.300 -0.097 0.000 0.904 31 R CA -0.008 55.864 56.100 -0.379 0.000 1.052 31 R CB 0.575 30.396 30.300 -0.798 0.000 1.014 31 R HN 0.065 nan 8.270 nan 0.000 0.503 32 A N 1.777 124.586 122.820 -0.019 0.000 2.363 32 A HA 0.340 4.660 4.320 0.000 0.000 0.270 32 A C 0.484 178.121 177.584 0.087 0.000 1.121 32 A CA -0.421 51.730 52.037 0.190 0.000 0.800 32 A CB 0.576 19.717 19.000 0.234 0.000 1.052 32 A HN 0.270 nan 8.150 nan 0.000 0.493 33 S N 2.078 117.835 115.700 0.094 0.000 2.707 33 S HA 0.333 4.803 4.470 0.000 0.000 0.276 33 S C 0.821 175.443 174.600 0.038 0.000 1.179 33 S CA -0.414 57.816 58.200 0.051 0.000 0.992 33 S CB 0.860 64.089 63.200 0.048 0.000 1.030 33 S HN 0.646 nan 8.310 nan 0.000 0.554 34 K N 0.467 120.881 120.400 0.023 0.000 2.063 34 K HA -0.057 4.263 4.320 0.000 0.000 0.208 34 K C 2.234 178.843 176.600 0.015 0.000 1.048 34 K CA 1.393 57.690 56.287 0.017 0.000 0.928 34 K CB -0.952 31.556 32.500 0.013 0.000 0.713 34 K HN 0.799 nan 8.250 nan 0.000 0.442 35 G N 1.552 110.362 108.800 0.017 0.000 2.422 35 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 35 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 35 G C 1.179 176.085 174.900 0.009 0.000 1.146 35 G CA 0.654 45.761 45.100 0.012 0.000 0.769 35 G HN 0.339 nan 8.290 nan 0.000 0.547 36 E N -0.057 120.155 120.200 0.021 0.000 2.107 36 E HA -0.028 4.322 4.350 0.000 0.000 0.191 36 E C 2.672 179.276 176.600 0.006 0.000 0.982 36 E CA 0.581 56.993 56.400 0.019 0.000 0.809 36 E CB -0.040 29.695 29.700 0.058 0.000 0.756 36 E HN 0.298 nan 8.360 nan 0.000 0.459 37 V N 1.561 121.481 119.914 0.009 0.000 2.358 37 V HA -0.260 3.860 4.120 0.000 0.000 0.246 37 V C 2.339 178.404 176.094 -0.047 0.000 1.047 37 V CA 1.791 64.076 62.300 -0.025 0.000 1.035 37 V CB -0.658 31.157 31.823 -0.014 0.000 0.658 37 V HN 0.306 nan 8.190 nan 0.000 0.452 38 A N 0.163 122.971 122.820 -0.020 0.000 1.865 38 A HA -0.264 4.056 4.320 0.000 0.000 0.217 38 A C 2.020 179.593 177.584 -0.018 0.000 1.191 38 A CA 2.158 54.186 52.037 -0.015 0.000 0.623 38 A CB -0.729 18.271 19.000 -0.001 0.000 0.826 38 A HN 0.544 nan 8.150 nan 0.000 0.444 39 D N 0.100 120.490 120.400 -0.016 0.000 2.088 39 D HA -0.117 4.523 4.640 0.000 0.000 0.191 39 D C 2.313 178.599 176.300 -0.024 0.000 0.992 39 D CA 1.799 55.789 54.000 -0.017 0.000 0.831 39 D CB -0.835 39.952 40.800 -0.021 0.000 0.973 39 D HN 0.404 nan 8.370 nan 0.000 0.447 40 A N 0.866 123.662 122.820 -0.039 0.000 1.940 40 A HA -0.228 4.092 4.320 0.000 0.000 0.221 40 A C 2.601 180.164 177.584 -0.034 0.000 1.190 40 A CA 2.000 54.007 52.037 -0.049 0.000 0.647 40 A CB -0.953 18.010 19.000 -0.063 0.000 0.821 40 A HN 0.186 nan 8.150 nan 0.000 0.457 41 V N -0.105 119.776 119.914 -0.054 0.000 2.358 41 V HA -0.243 3.877 4.120 0.000 0.000 0.246 41 V C 2.397 178.565 176.094 0.123 0.000 1.047 41 V CA 2.186 64.481 62.300 -0.007 0.000 1.035 41 V CB -0.810 30.924 31.823 -0.149 0.000 0.658 41 V HN 0.657 nan 8.190 nan 0.000 0.452 42 E N -0.010 120.223 120.200 0.055 0.000 2.077 42 E HA -0.249 4.101 4.350 0.000 0.000 0.193 42 E C 2.176 178.812 176.600 0.061 0.000 0.989 42 E CA 1.451 57.889 56.400 0.064 0.000 0.800 42 E CB -0.128 29.591 29.700 0.031 0.000 0.746 42 E HN 0.690 nan 8.360 nan 0.000 0.452 43 E N 0.392 120.608 120.200 0.026 0.000 2.152 43 E HA -0.135 4.215 4.350 0.000 0.000 0.192 43 E C 2.185 178.763 176.600 -0.037 0.000 0.983 43 E CA 0.553 56.949 56.400 -0.006 0.000 0.818 43 E CB 0.154 29.838 29.700 -0.027 0.000 0.758 43 E HN 0.098 nan 8.360 nan 0.000 0.467 44 Q N -0.664 119.107 119.800 -0.049 0.000 2.137 44 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 44 Q C 0.978 176.728 176.000 -0.417 0.000 0.960 44 Q CA 1.245 56.892 55.803 -0.260 0.000 0.847 44 Q CB 0.271 28.782 28.738 -0.378 0.000 0.915 44 Q HN 0.452 nan 8.270 nan 0.000 0.448 45 Y N -0.214 120.092 120.300 0.009 0.000 2.481 45 Y HA 0.187 4.737 4.550 0.000 0.000 0.247 45 Y C -0.101 175.814 175.900 0.025 0.000 1.151 45 Y CA -0.751 57.368 58.100 0.033 0.000 1.238 45 Y CB 0.648 39.149 38.460 0.068 0.000 1.179 45 Y HN 0.021 nan 8.280 nan 0.000 0.524 46 D N 1.895 122.375 120.400 0.133 0.000 3.278 46 D HA -0.126 4.514 4.640 0.000 0.000 0.233 46 D C -0.799 175.558 176.300 0.095 0.000 1.149 46 D CA 1.120 55.170 54.000 0.083 0.000 0.957 46 D CB -0.596 40.235 40.800 0.052 0.000 0.913 46 D HN 0.272 nan 8.370 nan 0.000 0.409 47 V N -0.425 119.543 119.914 0.090 0.000 3.203 47 V HA 0.776 4.896 4.120 0.000 0.000 0.305 47 V C -0.218 175.907 176.094 0.051 0.000 1.361 47 V CA -0.597 61.746 62.300 0.071 0.000 1.066 47 V CB 2.243 34.115 31.823 0.081 0.000 1.085 47 V HN 0.183 nan 8.190 nan 0.000 0.456 48 T N 1.356 115.934 114.554 0.040 0.000 2.770 48 T HA 0.631 4.981 4.350 0.000 0.000 0.283 48 T C -0.467 174.250 174.700 0.029 0.000 0.988 48 T CA -0.249 61.869 62.100 0.030 0.000 0.957 48 T CB 1.214 70.097 68.868 0.024 0.000 0.930 48 T HN 0.749 nan 8.240 nan 0.000 0.443 49 V N 4.513 124.442 119.914 0.025 0.000 2.432 49 V HA 0.197 4.317 4.120 0.000 0.000 0.271 49 V C 1.060 177.166 176.094 0.020 0.000 1.046 49 V CA -0.256 62.059 62.300 0.024 0.000 0.945 49 V CB 1.273 33.107 31.823 0.019 0.000 0.992 49 V HN 0.835 nan 8.190 nan 0.000 0.471 50 E N 2.790 123.003 120.200 0.021 0.000 2.127 50 E HA 0.077 4.427 4.350 0.000 0.000 0.191 50 E C 0.588 177.198 176.600 0.017 0.000 0.964 50 E CA 0.502 56.913 56.400 0.018 0.000 0.832 50 E CB 0.555 30.266 29.700 0.018 0.000 0.790 50 E HN 0.769 nan 8.360 nan 0.000 0.465 51 Q N -0.153 119.658 119.800 0.019 0.000 2.391 51 Q HA 0.412 4.752 4.340 0.000 0.000 0.279 51 Q C -1.917 174.096 176.000 0.022 0.000 1.028 51 Q CA -0.435 55.378 55.803 0.018 0.000 0.836 51 Q CB 2.339 31.086 28.738 0.016 0.000 1.414 51 Q HN -0.135 nan 8.270 nan 0.000 0.397 52 V N 3.334 123.260 119.914 0.019 0.000 2.531 52 V HA 0.539 4.659 4.120 0.000 0.000 0.301 52 V C -0.705 175.398 176.094 0.016 0.000 1.034 52 V CA -0.812 61.501 62.300 0.022 0.000 0.865 52 V CB 1.942 33.777 31.823 0.020 0.000 0.995 52 V HN 0.749 nan 8.190 nan 0.000 0.424 53 N N 2.323 121.032 118.700 0.016 0.000 2.321 53 N HA 0.677 5.417 4.740 0.000 0.000 0.299 53 N C -0.511 175.000 175.510 0.002 0.000 1.048 53 N CA -0.300 52.753 53.050 0.006 0.000 0.836 53 N CB 2.820 41.309 38.487 0.003 0.000 1.269 53 N HN 0.840 nan 8.380 nan 0.000 0.486 54 T N -1.253 113.298 114.554 -0.004 0.000 2.930 54 T HA 0.516 4.866 4.350 0.000 0.000 0.290 54 T C -0.639 174.048 174.700 -0.022 0.000 1.052 54 T CA -0.800 61.293 62.100 -0.012 0.000 1.017 54 T CB 2.714 71.578 68.868 -0.007 0.000 1.137 54 T HN 0.467 nan 8.240 nan 0.000 0.511 55 Q N 0.856 120.636 119.800 -0.033 0.000 2.320 55 Q HA 0.287 4.627 4.340 0.000 0.000 0.272 55 Q C -1.690 174.285 176.000 -0.042 0.000 1.023 55 Q CA -0.724 55.056 55.803 -0.038 0.000 0.855 55 Q CB 1.797 30.505 28.738 -0.049 0.000 1.367 55 Q HN 0.719 nan 8.270 nan 0.000 0.406 56 N N 2.476 121.155 118.700 -0.035 0.000 2.437 56 N HA 0.198 4.938 4.740 0.000 0.000 0.243 56 N C -0.846 174.645 175.510 -0.032 0.000 1.041 56 N CA 0.137 53.165 53.050 -0.036 0.000 0.940 56 N CB 1.515 39.982 38.487 -0.033 0.000 1.133 56 N HN 0.523 nan 8.380 nan 0.000 0.506 57 T N 2.078 116.612 114.554 -0.034 0.000 2.860 57 T HA 0.112 4.462 4.350 0.000 0.000 0.299 57 T C 1.737 176.430 174.700 -0.012 0.000 1.045 57 T CA -0.175 61.910 62.100 -0.025 0.000 1.071 57 T CB 0.608 69.461 68.868 -0.026 0.000 0.985 57 T HN 0.242 nan 8.240 nan 0.000 0.537 58 M N 1.961 121.558 119.600 -0.004 0.000 2.704 58 M HA 0.096 4.576 4.480 0.000 0.000 0.215 58 M C 0.209 176.514 176.300 0.008 0.000 1.156 58 M CA 0.443 55.743 55.300 0.000 0.000 1.002 58 M CB -0.910 31.691 32.600 0.002 0.000 1.781 58 M HN 0.427 nan 8.290 nan 0.000 0.486 59 D N -0.742 119.666 120.400 0.012 0.000 2.469 59 D HA 0.299 4.939 4.640 0.000 0.000 0.213 59 D C 1.525 177.834 176.300 0.016 0.000 1.135 59 D CA 0.662 54.676 54.000 0.023 0.000 0.834 59 D CB 0.783 41.611 40.800 0.046 0.000 1.009 59 D HN 0.452 nan 8.370 nan 0.000 0.507 60 G N 1.052 109.853 108.800 0.002 0.000 2.176 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 60 G C 0.286 175.176 174.900 -0.017 0.000 0.979 60 G CA 0.127 45.221 45.100 -0.009 0.000 0.641 60 G HN 0.383 nan 8.290 nan 0.000 0.530 61 E N -0.331 119.865 120.200 -0.008 0.000 2.259 61 E HA 0.615 4.965 4.350 0.000 0.000 0.257 61 E C -0.254 176.326 176.600 -0.034 0.000 0.998 61 E CA -0.952 55.437 56.400 -0.018 0.000 0.866 61 E CB 1.528 31.234 29.700 0.010 0.000 1.220 61 E HN 0.169 nan 8.360 nan 0.000 0.415 62 K N 1.427 121.800 120.400 -0.045 0.000 2.206 62 K HA 0.250 4.570 4.320 0.000 0.000 0.264 62 K C -1.021 175.548 176.600 -0.052 0.000 0.967 62 K CA -0.533 55.725 56.287 -0.049 0.000 0.844 62 K CB 1.258 33.729 32.500 -0.049 0.000 1.099 62 K HN 0.279 nan 8.250 nan 0.000 0.441 63 K N 2.487 122.844 120.400 -0.072 0.000 2.182 63 K HA 0.521 4.841 4.320 0.000 0.000 0.262 63 K C -1.603 174.966 176.600 -0.052 0.000 0.957 63 K CA -0.632 55.592 56.287 -0.104 0.000 0.842 63 K CB 1.691 34.058 32.500 -0.222 0.000 1.099 63 K HN 0.650 nan 8.250 nan 0.000 0.438 64 A N 3.475 126.296 122.820 0.002 0.000 2.330 64 A HA 0.470 4.790 4.320 0.000 0.000 0.313 64 A C -1.172 176.454 177.584 0.070 0.000 1.124 64 A CA -0.739 51.325 52.037 0.045 0.000 0.774 64 A CB 1.418 20.467 19.000 0.081 0.000 1.198 64 A HN 0.456 nan 8.150 nan 0.000 0.465 65 V N 3.716 123.651 119.914 0.035 0.000 2.318 65 V HA 0.301 4.421 4.120 0.000 0.000 0.271 65 V C -0.255 175.872 176.094 0.055 0.000 1.030 65 V CA -0.399 61.918 62.300 0.029 0.000 0.844 65 V CB 0.955 32.777 31.823 -0.002 0.000 1.015 65 V HN 0.595 nan 8.190 nan 0.000 0.460 66 V N 5.772 125.744 119.914 0.096 0.000 2.350 66 V HA 0.440 4.560 4.120 0.000 0.000 0.276 66 V C 0.395 176.526 176.094 0.062 0.000 1.028 66 V CA -0.660 61.697 62.300 0.095 0.000 0.860 66 V CB 1.289 33.210 31.823 0.163 0.000 0.990 66 V HN 0.824 nan 8.190 nan 0.000 0.453 67 R N 4.641 125.166 120.500 0.041 0.000 2.297 67 R HA 0.617 4.957 4.340 0.000 0.000 0.308 67 R C -0.870 175.449 176.300 0.031 0.000 1.029 67 R CA -0.498 55.620 56.100 0.030 0.000 0.929 67 R CB 0.752 31.067 30.300 0.025 0.000 1.046 67 R HN 0.678 nan 8.270 nan 0.000 0.461 68 L N 2.382 123.622 121.223 0.028 0.000 2.387 68 L HA 0.364 4.704 4.340 0.000 0.000 0.266 68 L C 0.634 177.519 176.870 0.025 0.000 1.059 68 L CA -0.850 54.007 54.840 0.028 0.000 0.801 68 L CB 1.679 43.753 42.059 0.026 0.000 1.223 68 L HN 0.757 nan 8.230 nan 0.000 0.456 69 S N -0.643 115.072 115.700 0.024 0.000 2.600 69 S HA 0.067 4.537 4.470 0.000 0.000 0.265 69 S C 0.707 175.320 174.600 0.022 0.000 1.325 69 S CA -0.538 57.675 58.200 0.021 0.000 1.002 69 S CB 0.774 63.986 63.200 0.020 0.000 0.921 69 S HN 0.682 nan 8.310 nan 0.000 0.554 70 E N 0.213 120.424 120.200 0.019 0.000 2.333 70 E HA -0.176 4.174 4.350 0.000 0.000 0.198 70 E C 1.028 177.640 176.600 0.019 0.000 1.007 70 E CA 0.833 57.244 56.400 0.019 0.000 0.845 70 E CB -0.119 29.591 29.700 0.016 0.000 0.766 70 E HN 0.668 nan 8.360 nan 0.000 0.507 71 D N 0.934 121.346 120.400 0.020 0.000 2.178 71 D HA -0.079 4.561 4.640 0.000 0.000 0.202 71 D C 0.238 176.552 176.300 0.024 0.000 0.974 71 D CA 0.817 54.829 54.000 0.020 0.000 0.841 71 D CB 0.257 41.069 40.800 0.020 0.000 0.953 71 D HN 0.135 nan 8.370 nan 0.000 0.478 72 D N 0.159 120.574 120.400 0.026 0.000 2.326 72 D HA 0.141 4.781 4.640 0.000 0.000 0.251 72 D C -0.455 175.861 176.300 0.027 0.000 1.023 72 D CA -0.333 53.685 54.000 0.030 0.000 0.966 72 D CB 1.772 42.593 40.800 0.035 0.000 1.156 72 D HN -0.035 nan 8.370 nan 0.000 0.494 73 D N 0.117 120.533 120.400 0.027 0.000 2.462 73 D HA 0.298 4.938 4.640 0.000 0.000 0.245 73 D C 0.622 176.932 176.300 0.017 0.000 1.122 73 D CA -0.593 53.421 54.000 0.024 0.000 0.864 73 D CB 1.728 42.542 40.800 0.024 0.000 1.098 73 D HN 0.331 nan 8.370 nan 0.000 0.541 74 A N 4.221 127.046 122.820 0.008 0.000 1.884 74 A HA -0.304 4.016 4.320 0.000 0.000 0.219 74 A C 1.930 179.503 177.584 -0.019 0.000 1.197 74 A CA 1.824 53.853 52.037 -0.013 0.000 0.637 74 A CB -0.542 18.445 19.000 -0.022 0.000 0.827 74 A HN 0.752 nan 8.150 nan 0.000 0.450 75 Q N -0.647 119.148 119.800 -0.010 0.000 2.096 75 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 75 Q C 2.079 178.079 176.000 0.000 0.000 0.993 75 Q CA 2.024 57.821 55.803 -0.011 0.000 0.862 75 Q CB -0.309 28.430 28.738 0.001 0.000 0.915 75 Q HN 0.816 nan 8.270 nan 0.000 0.416 76 E N -0.062 120.146 120.200 0.013 0.000 2.047 76 E HA -0.157 4.193 4.350 0.000 0.000 0.191 76 E C 2.193 178.816 176.600 0.038 0.000 0.987 76 E CA 1.417 57.832 56.400 0.025 0.000 0.799 76 E CB -0.076 29.642 29.700 0.030 0.000 0.752 76 E HN 0.136 nan 8.360 nan 0.000 0.449 77 V N 1.726 121.663 119.914 0.039 0.000 2.282 77 V HA -0.317 3.803 4.120 0.000 0.000 0.249 77 V C 2.398 178.531 176.094 0.065 0.000 1.057 77 V CA 2.059 64.400 62.300 0.069 0.000 1.032 77 V CB -0.828 31.015 31.823 0.033 0.000 0.645 77 V HN 0.337 nan 8.190 nan 0.000 0.447 78 A N 0.652 123.474 122.820 0.003 0.000 1.969 78 A HA -0.182 4.138 4.320 0.000 0.000 0.218 78 A C 2.502 180.098 177.584 0.019 0.000 1.169 78 A CA 2.026 54.057 52.037 -0.011 0.000 0.635 78 A CB -0.719 18.241 19.000 -0.067 0.000 0.810 78 A HN 0.712 nan 8.150 nan 0.000 0.445 79 S N 0.810 116.522 115.700 0.020 0.000 2.442 79 S HA -0.190 4.280 4.470 0.000 0.000 0.236 79 S C 1.731 176.353 174.600 0.037 0.000 1.007 79 S CA 1.036 59.248 58.200 0.021 0.000 0.965 79 S CB -0.502 62.708 63.200 0.017 0.000 0.773 79 S HN 0.778 nan 8.310 nan 0.000 0.504 80 R N 1.562 122.098 120.500 0.060 0.000 2.320 80 R HA 0.374 4.714 4.340 0.000 0.000 0.211 80 R C 0.750 177.096 176.300 0.076 0.000 0.931 80 R CA 0.115 56.255 56.100 0.066 0.000 1.071 80 R CB -0.819 29.528 30.300 0.077 0.000 1.025 80 R HN 0.691 nan 8.270 nan 0.000 0.495 81 I N 0.000 120.619 120.570 0.082 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.087 0.000 0.000 81 I CB 0.000 38.094 38.000 0.156 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000