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 1pk1_1_D DATA FIRST_RESID 14 DATA SEQUENCE PIDWTIEEVI QYIESNDNSL AVHGDLFRKH EIDGKALLRL NSERMMKYMG DATA SEQUENCE LKLGPALKIC NLVNKVN 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 176.664 177.300 -1.061 0.000 1.155 14 P CA 0.000 61.787 63.100 -2.188 0.000 0.800 14 P CB 0.000 30.599 31.700 -1.834 0.000 0.726 15 I N 0.793 121.030 120.570 -0.555 0.000 2.657 15 I HA -0.173 3.997 4.170 0.000 0.000 0.261 15 I C 0.354 176.375 176.117 -0.161 0.000 1.212 15 I CA 1.689 62.829 61.300 -0.267 0.000 1.453 15 I CB 0.299 38.190 38.000 -0.182 0.000 1.092 15 I HN 0.059 nan 8.210 nan 0.000 0.452 16 D N -0.355 119.934 120.400 -0.185 0.000 2.349 16 D HA -0.017 4.623 4.640 0.000 0.000 0.214 16 D C 0.202 176.582 176.300 0.132 0.000 1.063 16 D CA -0.034 53.953 54.000 -0.023 0.000 0.847 16 D CB 0.017 40.811 40.800 -0.010 0.000 0.933 16 D HN 0.218 nan 8.370 nan 0.000 0.513 17 W N 2.860 124.159 121.300 -0.002 0.000 2.148 17 W HA 0.054 4.714 4.660 -0.000 0.000 0.347 17 W C 1.563 178.098 176.519 0.026 0.000 1.288 17 W CA -0.628 56.721 57.345 0.008 0.000 1.252 17 W CB -0.220 29.241 29.460 0.001 0.000 1.156 17 W HN -0.193 nan 8.180 nan 0.000 0.580 18 T N -0.829 113.876 114.554 0.252 0.000 2.833 18 T HA 0.368 4.718 4.350 0.000 0.000 0.292 18 T C 1.331 176.128 174.700 0.162 0.000 1.031 18 T CA -0.522 61.672 62.100 0.157 0.000 0.937 18 T CB 0.679 69.606 68.868 0.098 0.000 1.256 18 T HN 0.317 nan 8.240 nan 0.000 0.551 19 I N 0.574 121.221 120.570 0.129 0.000 2.163 19 I HA -0.101 4.069 4.170 0.000 0.000 0.240 19 I C 2.831 179.018 176.117 0.117 0.000 1.081 19 I CA 1.197 62.584 61.300 0.145 0.000 1.353 19 I CB -0.405 37.670 38.000 0.125 0.000 1.054 19 I HN 0.627 nan 8.210 nan 0.000 0.407 20 E N 0.980 121.222 120.200 0.070 0.000 2.153 20 E HA -0.221 4.129 4.350 0.000 0.000 0.194 20 E C 1.992 178.587 176.600 -0.008 0.000 0.988 20 E CA 1.167 57.585 56.400 0.029 0.000 0.811 20 E CB -0.269 29.439 29.700 0.013 0.000 0.746 20 E HN 0.571 nan 8.360 nan 0.000 0.466 21 E N 0.268 120.458 120.200 -0.017 0.000 2.150 21 E HA -0.094 4.256 4.350 0.000 0.000 0.193 21 E C 2.171 178.686 176.600 -0.142 0.000 0.985 21 E CA 0.773 57.089 56.400 -0.142 0.000 0.814 21 E CB 0.127 29.717 29.700 -0.184 0.000 0.752 21 E HN 0.047 nan 8.360 nan 0.000 0.466 22 V N 1.451 121.403 119.914 0.063 0.000 2.379 22 V HA -0.219 3.901 4.120 0.000 0.000 0.245 22 V C 2.210 178.353 176.094 0.083 0.000 1.044 22 V CA 1.335 63.751 62.300 0.192 0.000 1.036 22 V CB -0.311 31.707 31.823 0.325 0.000 0.664 22 V HN 0.255 nan 8.190 nan 0.000 0.453 23 I N 0.836 121.413 120.570 0.012 0.000 2.286 23 I HA -0.307 3.863 4.170 0.000 0.000 0.248 23 I C 2.764 178.815 176.117 -0.111 0.000 1.115 23 I CA 1.872 63.110 61.300 -0.104 0.000 1.392 23 I CB -0.443 37.524 38.000 -0.056 0.000 1.065 23 I HN 0.515 nan 8.210 nan 0.000 0.418 24 Q N 0.430 120.179 119.800 -0.085 0.000 2.172 24 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 24 Q C 2.301 178.242 176.000 -0.098 0.000 0.964 24 Q CA 1.495 57.238 55.803 -0.100 0.000 0.855 24 Q CB -0.778 27.895 28.738 -0.109 0.000 0.918 24 Q HN 0.547 nan 8.270 nan 0.000 0.444 25 Y N 1.923 122.085 120.300 -0.229 0.000 2.145 25 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 25 Y C 1.957 177.791 175.900 -0.111 0.000 1.145 25 Y CA 1.208 59.181 58.100 -0.212 0.000 1.148 25 Y CB -0.159 38.144 38.460 -0.262 0.000 0.981 25 Y HN 0.068 nan 8.280 nan 0.000 0.507 26 I N 1.337 121.720 120.570 -0.312 0.000 2.179 26 I HA -0.268 3.902 4.170 0.000 0.000 0.242 26 I C 2.421 178.362 176.117 -0.293 0.000 1.088 26 I CA 2.116 63.188 61.300 -0.381 0.000 1.357 26 I CB -1.591 36.225 38.000 -0.307 0.000 1.051 26 I HN 0.514 nan 8.210 nan 0.000 0.409 27 E N 1.290 121.358 120.200 -0.219 0.000 2.150 27 E HA -0.162 4.188 4.350 0.000 0.000 0.193 27 E C 2.057 178.570 176.600 -0.144 0.000 0.985 27 E CA 1.534 57.837 56.400 -0.161 0.000 0.814 27 E CB -0.455 29.167 29.700 -0.130 0.000 0.752 27 E HN 0.486 nan 8.360 nan 0.000 0.466 28 S N 0.550 116.158 115.700 -0.154 0.000 2.447 28 S HA -0.060 4.410 4.470 0.000 0.000 0.233 28 S C 1.665 176.188 174.600 -0.129 0.000 1.006 28 S CA 0.843 58.972 58.200 -0.118 0.000 0.957 28 S CB -0.212 62.932 63.200 -0.093 0.000 0.773 28 S HN 0.235 nan 8.310 nan 0.000 0.507 29 N N 0.915 119.494 118.700 -0.201 0.000 2.415 29 N HA 0.097 4.837 4.740 0.000 0.000 0.174 29 N C -0.543 174.884 175.510 -0.138 0.000 1.048 29 N CA 0.592 53.532 53.050 -0.184 0.000 0.895 29 N CB 0.215 38.518 38.487 -0.306 0.000 1.036 29 N HN 0.417 nan 8.380 nan 0.000 0.449 30 D N -0.002 120.311 120.400 -0.144 0.000 2.336 30 D HA 0.127 4.767 4.640 0.000 0.000 0.248 30 D C 0.130 176.375 176.300 -0.092 0.000 1.326 30 D CA -0.292 53.649 54.000 -0.099 0.000 0.973 30 D CB 0.175 40.922 40.800 -0.088 0.000 1.255 30 D HN -0.011 nan 8.370 nan 0.000 0.558 31 N N 1.266 119.920 118.700 -0.076 0.000 2.272 31 N HA -0.206 4.534 4.740 0.000 0.000 0.185 31 N C 1.532 177.001 175.510 -0.069 0.000 1.014 31 N CA 1.345 54.352 53.050 -0.072 0.000 0.870 31 N CB 0.376 38.829 38.487 -0.058 0.000 0.975 31 N HN 0.316 nan 8.380 nan 0.000 0.433 32 S N 0.094 115.760 115.700 -0.057 0.000 2.474 32 S HA -0.027 4.443 4.470 0.000 0.000 0.235 32 S C 1.656 176.217 174.600 -0.066 0.000 0.997 32 S CA 0.434 58.601 58.200 -0.055 0.000 0.949 32 S CB -0.262 62.918 63.200 -0.033 0.000 0.766 32 S HN 0.327 nan 8.310 nan 0.000 0.517 33 L N 0.694 121.888 121.223 -0.049 0.000 2.591 33 L HA 0.316 4.656 4.340 0.000 0.000 0.228 33 L C 2.656 179.481 176.870 -0.076 0.000 1.133 33 L CA 0.419 55.263 54.840 0.006 0.000 0.880 33 L CB -0.488 41.586 42.059 0.024 0.000 1.033 33 L HN 0.427 nan 8.230 nan 0.000 0.450 34 A N -0.075 122.677 122.820 -0.114 0.000 2.019 34 A HA -0.163 4.157 4.320 0.000 0.000 0.219 34 A C 2.311 179.817 177.584 -0.129 0.000 1.164 34 A CA 1.391 53.360 52.037 -0.114 0.000 0.644 34 A CB -0.560 18.385 19.000 -0.093 0.000 0.805 34 A HN 0.224 nan 8.150 nan 0.000 0.449 35 V N -0.154 119.629 119.914 -0.218 0.000 2.867 35 V HA -0.181 3.939 4.120 0.000 0.000 0.260 35 V C 1.631 177.565 176.094 -0.268 0.000 1.099 35 V CA 1.956 64.095 62.300 -0.268 0.000 1.122 35 V CB -1.013 30.591 31.823 -0.365 0.000 0.708 35 V HN 0.727 nan 8.190 nan 0.000 0.490 36 H N -0.565 118.516 119.070 0.018 0.000 2.551 36 H HA 0.300 4.856 4.556 -0.000 0.000 0.271 36 H C 2.052 177.457 175.328 0.128 0.000 0.984 36 H CA 0.534 56.646 56.048 0.106 0.000 1.164 36 H CB -0.064 29.792 29.762 0.157 0.000 1.437 36 H HN 0.509 nan 8.280 nan 0.000 0.550 37 G N 1.697 110.549 108.800 0.088 0.000 2.553 37 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 37 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 37 G C 1.371 176.372 174.900 0.169 0.000 1.195 37 G CA 1.012 46.153 45.100 0.068 0.000 0.779 37 G HN 0.343 nan 8.290 nan 0.000 0.577 38 D N 0.151 120.634 120.400 0.139 0.000 2.149 38 D HA -0.104 4.536 4.640 0.000 0.000 0.198 38 D C 2.429 178.846 176.300 0.195 0.000 0.990 38 D CA 0.797 54.878 54.000 0.135 0.000 0.839 38 D CB -0.230 40.624 40.800 0.091 0.000 0.948 38 D HN 0.244 nan 8.370 nan 0.000 0.460 39 L N 0.082 121.471 121.223 0.277 0.000 2.046 39 L HA -0.146 4.194 4.340 0.000 0.000 0.208 39 L C 2.045 179.136 176.870 0.368 0.000 1.077 39 L CA 1.388 56.426 54.840 0.329 0.000 0.747 39 L CB -0.569 41.712 42.059 0.371 0.000 0.896 39 L HN -0.139 nan 8.230 nan 0.000 0.432 40 F N -0.200 119.850 119.950 0.166 0.000 2.234 40 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 40 F C 2.524 178.401 175.800 0.130 0.000 1.087 40 F CA 1.092 59.181 58.000 0.149 0.000 1.340 40 F CB -0.436 38.635 39.000 0.117 0.000 1.031 40 F HN 0.050 nan 8.300 nan 0.000 0.500 41 R N -0.210 120.452 120.500 0.269 0.000 2.073 41 R HA -0.134 4.206 4.340 0.000 0.000 0.229 41 R C 2.141 178.491 176.300 0.085 0.000 1.120 41 R CA 1.194 57.386 56.100 0.153 0.000 0.967 41 R CB -0.372 29.996 30.300 0.114 0.000 0.862 41 R HN 0.035 nan 8.270 nan 0.000 0.436 42 K N 0.639 121.075 120.400 0.061 0.000 2.032 42 K HA -0.154 4.166 4.320 0.000 0.000 0.209 42 K C 1.517 178.004 176.600 -0.188 0.000 1.048 42 K CA 1.606 57.845 56.287 -0.079 0.000 0.927 42 K CB -0.205 32.220 32.500 -0.126 0.000 0.712 42 K HN 0.316 nan 8.250 nan 0.000 0.441 43 H N 0.869 119.938 119.070 -0.003 0.000 2.533 43 H HA 0.107 4.663 4.556 0.000 0.000 0.271 43 H C -0.487 174.827 175.328 -0.023 0.000 1.000 43 H CA 0.609 56.635 56.048 -0.037 0.000 1.149 43 H CB -0.034 29.670 29.762 -0.097 0.000 1.375 43 H HN 0.377 nan 8.280 nan 0.000 0.582 44 E N 0.957 121.205 120.200 0.082 0.000 2.210 44 E HA -0.171 4.179 4.350 0.000 0.000 0.201 44 E C -0.520 176.137 176.600 0.095 0.000 1.339 44 E CA -0.072 56.377 56.400 0.081 0.000 0.699 44 E CB -0.984 28.745 29.700 0.048 0.000 1.126 44 E HN 0.325 nan 8.360 nan 0.000 0.355 45 I N 2.887 123.530 120.570 0.122 0.000 2.293 45 I HA 0.031 4.201 4.170 0.000 0.000 0.299 45 I C 1.208 177.446 176.117 0.201 0.000 1.153 45 I CA 0.126 61.501 61.300 0.125 0.000 1.302 45 I CB -0.718 37.322 38.000 0.066 0.000 1.460 45 I HN 0.249 nan 8.210 nan 0.000 0.552 46 D N 4.134 124.625 120.400 0.151 0.000 2.506 46 D HA 0.179 4.819 4.640 0.000 0.000 0.272 46 D C 1.266 177.673 176.300 0.179 0.000 1.214 46 D CA -0.412 53.688 54.000 0.168 0.000 1.067 46 D CB 0.824 41.695 40.800 0.119 0.000 1.117 46 D HN 0.357 nan 8.370 nan 0.000 0.578 47 G N -0.225 108.691 108.800 0.193 0.000 2.469 47 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 47 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 47 G C 1.497 176.414 174.900 0.028 0.000 1.150 47 G CA 1.478 46.655 45.100 0.129 0.000 0.763 47 G HN 0.546 nan 8.290 nan 0.000 0.561 48 K N 1.138 121.553 120.400 0.025 0.000 2.057 48 K HA 0.159 4.479 4.320 0.000 0.000 0.207 48 K C 2.647 179.258 176.600 0.018 0.000 1.049 48 K CA 1.593 57.882 56.287 0.002 0.000 0.931 48 K CB -0.665 31.838 32.500 0.006 0.000 0.714 48 K HN 0.192 nan 8.250 nan 0.000 0.440 49 A N 0.455 123.301 122.820 0.044 0.000 1.897 49 A HA -0.044 4.276 4.320 0.000 0.000 0.215 49 A C 2.129 179.742 177.584 0.048 0.000 1.181 49 A CA 1.350 53.411 52.037 0.040 0.000 0.620 49 A CB -0.723 18.304 19.000 0.044 0.000 0.821 49 A HN 0.350 nan 8.150 nan 0.000 0.443 50 L N 0.091 121.370 121.223 0.093 0.000 2.012 50 L HA -0.150 4.190 4.340 0.000 0.000 0.210 50 L C 2.183 179.102 176.870 0.082 0.000 1.073 50 L CA 1.863 56.783 54.840 0.134 0.000 0.748 50 L CB -0.442 41.757 42.059 0.233 0.000 0.891 50 L HN 0.405 nan 8.230 nan 0.000 0.431 51 L N -0.871 120.375 121.223 0.039 0.000 2.353 51 L HA -0.137 4.203 4.340 0.000 0.000 0.220 51 L C 2.213 179.086 176.870 0.006 0.000 1.133 51 L CA 0.800 55.642 54.840 0.004 0.000 0.798 51 L CB -0.496 41.536 42.059 -0.046 0.000 0.922 51 L HN 0.266 nan 8.230 nan 0.000 0.445 52 R N -0.643 119.864 120.500 0.012 0.000 2.362 52 R HA 0.249 4.589 4.340 0.000 0.000 0.227 52 R C 0.426 176.733 176.300 0.011 0.000 0.905 52 R CA -0.205 55.900 56.100 0.009 0.000 1.067 52 R CB 0.296 30.601 30.300 0.009 0.000 1.078 52 R HN 0.253 nan 8.270 nan 0.000 0.516 53 L N 1.879 123.110 121.223 0.013 0.000 2.475 53 L HA 0.122 4.462 4.340 0.000 0.000 0.253 53 L C 0.132 176.999 176.870 -0.004 0.000 1.198 53 L CA -0.273 54.566 54.840 -0.002 0.000 0.814 53 L CB 0.328 42.384 42.059 -0.005 0.000 1.134 53 L HN 0.214 nan 8.230 nan 0.000 0.478 54 N N -2.193 116.491 118.700 -0.026 0.000 3.046 54 N HA 0.159 4.899 4.740 0.000 0.000 0.243 54 N C -0.286 175.191 175.510 -0.056 0.000 1.452 54 N CA -0.636 52.396 53.050 -0.030 0.000 0.882 54 N CB 0.939 39.407 38.487 -0.031 0.000 1.425 54 N HN 0.303 nan 8.380 nan 0.000 0.517 55 S N -0.096 115.574 115.700 -0.050 0.000 2.365 55 S HA -0.231 4.239 4.470 0.000 0.000 0.225 55 S C 1.305 175.843 174.600 -0.103 0.000 1.039 55 S CA 1.919 60.081 58.200 -0.063 0.000 1.033 55 S CB -0.469 62.704 63.200 -0.046 0.000 0.887 55 S HN 0.770 nan 8.310 nan 0.000 0.447 56 E N 1.527 121.658 120.200 -0.114 0.000 2.033 56 E HA -0.160 4.190 4.350 0.000 0.000 0.199 56 E C 2.176 178.603 176.600 -0.288 0.000 1.011 56 E CA 1.503 57.802 56.400 -0.169 0.000 0.815 56 E CB -0.157 29.455 29.700 -0.147 0.000 0.755 56 E HN 0.419 nan 8.360 nan 0.000 0.451 57 R N -0.527 119.796 120.500 -0.295 0.000 2.092 57 R HA -0.042 4.298 4.340 0.000 0.000 0.231 57 R C 2.630 178.746 176.300 -0.307 0.000 1.119 57 R CA 1.535 57.368 56.100 -0.445 0.000 0.970 57 R CB -0.345 29.866 30.300 -0.148 0.000 0.864 57 R HN 0.329 nan 8.270 nan 0.000 0.440 58 M N 0.075 119.555 119.600 -0.201 0.000 2.117 58 M HA -0.167 4.313 4.480 0.000 0.000 0.262 58 M C 2.322 178.516 176.300 -0.178 0.000 1.065 58 M CA 1.799 56.987 55.300 -0.187 0.000 1.114 58 M CB -0.142 32.373 32.600 -0.143 0.000 1.361 58 M HN 0.183 nan 8.290 nan 0.000 0.408 59 M N -0.719 118.781 119.600 -0.167 0.000 2.098 59 M HA -0.191 4.289 4.480 0.000 0.000 0.262 59 M C 2.225 178.444 176.300 -0.134 0.000 1.072 59 M CA 1.596 56.819 55.300 -0.129 0.000 1.133 59 M CB -0.448 32.087 32.600 -0.109 0.000 1.344 59 M HN 0.123 nan 8.290 nan 0.000 0.414 60 K N -0.261 120.001 120.400 -0.231 0.000 2.155 60 K HA -0.097 4.223 4.320 0.000 0.000 0.203 60 K C 1.481 178.061 176.600 -0.033 0.000 1.052 60 K CA 1.244 57.404 56.287 -0.213 0.000 0.948 60 K CB 0.170 32.436 32.500 -0.390 0.000 0.728 60 K HN 0.409 nan 8.250 nan 0.000 0.448 61 Y N -1.385 118.868 120.300 -0.079 0.000 2.441 61 Y HA 0.100 4.650 4.550 0.000 0.000 0.288 61 Y C 1.971 177.781 175.900 -0.150 0.000 1.118 61 Y CA -0.108 57.942 58.100 -0.083 0.000 1.215 61 Y CB 0.347 38.748 38.460 -0.098 0.000 1.118 61 Y HN -0.069 nan 8.280 nan 0.000 0.547 62 M N -0.664 118.849 119.600 -0.145 0.000 2.465 62 M HA 0.256 4.736 4.480 0.000 0.000 0.249 62 M C 1.341 177.600 176.300 -0.067 0.000 1.130 62 M CA 0.764 55.865 55.300 -0.332 0.000 1.067 62 M CB 0.677 32.952 32.600 -0.542 0.000 1.394 62 M HN 0.394 nan 8.290 nan 0.000 0.483 63 G N 1.947 110.727 108.800 -0.035 0.000 2.143 63 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 63 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 63 G C -0.001 174.894 174.900 -0.009 0.000 0.991 63 G CA -0.190 44.912 45.100 0.003 0.000 0.689 63 G HN 0.379 nan 8.290 nan 0.000 0.522 64 L N 0.351 121.539 121.223 -0.059 0.000 2.426 64 L HA 0.335 4.675 4.340 0.000 0.000 0.271 64 L C 1.044 177.887 176.870 -0.045 0.000 1.169 64 L CA -0.511 54.285 54.840 -0.072 0.000 0.836 64 L CB 0.502 42.471 42.059 -0.150 0.000 1.112 64 L HN -0.052 nan 8.230 nan 0.000 0.465 65 K N 1.701 122.093 120.400 -0.014 0.000 2.168 65 K HA 0.058 4.378 4.320 0.000 0.000 0.258 65 K C 0.793 177.383 176.600 -0.017 0.000 1.010 65 K CA -0.436 55.850 56.287 -0.002 0.000 0.929 65 K CB 0.829 33.347 32.500 0.029 0.000 0.998 65 K HN 0.362 nan 8.250 nan 0.000 0.479 66 L N 2.593 123.807 121.223 -0.015 0.000 2.042 66 L HA -0.150 4.190 4.340 0.000 0.000 0.210 66 L C 1.894 178.759 176.870 -0.009 0.000 1.076 66 L CA 2.484 57.313 54.840 -0.018 0.000 0.749 66 L CB -1.064 40.986 42.059 -0.015 0.000 0.893 66 L HN 0.899 nan 8.230 nan 0.000 0.432 67 G N -0.604 108.199 108.800 0.004 0.000 2.480 67 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 67 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 67 G C -0.531 174.379 174.900 0.016 0.000 1.200 67 G CA 0.956 46.063 45.100 0.013 0.000 0.782 67 G HN 0.378 nan 8.290 nan 0.000 0.554 68 P HA -0.056 nan 4.420 nan 0.000 0.215 68 P C 2.232 179.520 177.300 -0.019 0.000 1.153 68 P CA 2.072 65.182 63.100 0.017 0.000 0.853 68 P CB -0.173 31.523 31.700 -0.007 0.000 0.788 69 A N -0.683 122.115 122.820 -0.037 0.000 1.902 69 A HA -0.182 4.138 4.320 0.000 0.000 0.217 69 A C 2.225 179.807 177.584 -0.004 0.000 1.181 69 A CA 1.501 53.520 52.037 -0.030 0.000 0.623 69 A CB -1.676 17.294 19.000 -0.050 0.000 0.818 69 A HN 0.106 nan 8.150 nan 0.000 0.443 70 L N -0.747 120.474 121.223 -0.003 0.000 2.017 70 L HA -0.227 4.113 4.340 0.000 0.000 0.208 70 L C 2.622 179.502 176.870 0.016 0.000 1.073 70 L CA 1.854 56.697 54.840 0.005 0.000 0.745 70 L CB -0.475 41.586 42.059 0.003 0.000 0.894 70 L HN 0.371 nan 8.230 nan 0.000 0.432 71 K N 0.170 120.580 120.400 0.016 0.000 2.057 71 K HA -0.152 4.168 4.320 0.000 0.000 0.207 71 K C 2.053 178.669 176.600 0.027 0.000 1.049 71 K CA 1.335 57.633 56.287 0.018 0.000 0.931 71 K CB -0.213 32.297 32.500 0.017 0.000 0.714 71 K HN 0.257 nan 8.250 nan 0.000 0.440 72 I N 0.746 121.341 120.570 0.042 0.000 2.226 72 I HA -0.341 3.829 4.170 0.000 0.000 0.245 72 I C 2.434 178.607 176.117 0.094 0.000 1.100 72 I CA 0.906 62.255 61.300 0.081 0.000 1.374 72 I CB -0.375 37.708 38.000 0.139 0.000 1.057 72 I HN 0.246 nan 8.210 nan 0.000 0.413 73 C N 0.444 119.784 119.300 0.066 0.000 2.413 73 C HA -0.184 4.276 4.460 0.000 0.000 0.277 73 C C 2.696 177.726 174.990 0.067 0.000 1.265 73 C CA 1.257 60.312 59.018 0.061 0.000 1.752 73 C CB -1.598 26.161 27.740 0.032 0.000 1.998 73 C HN 0.577 nan 8.230 nan 0.000 0.489 74 N N 0.526 119.258 118.700 0.054 0.000 2.166 74 N HA -0.102 4.638 4.740 0.000 0.000 0.186 74 N C 1.608 177.168 175.510 0.083 0.000 1.019 74 N CA 1.103 54.185 53.050 0.053 0.000 0.856 74 N CB -0.076 38.431 38.487 0.033 0.000 0.993 74 N HN 0.523 nan 8.380 nan 0.000 0.426 75 L N 0.400 121.681 121.223 0.097 0.000 2.179 75 L HA -0.046 4.294 4.340 0.000 0.000 0.208 75 L C 2.344 179.406 176.870 0.320 0.000 1.096 75 L CA 0.350 55.288 54.840 0.164 0.000 0.779 75 L CB -0.140 41.937 42.059 0.030 0.000 0.922 75 L HN 0.007 nan 8.230 nan 0.000 0.443 76 V N 0.134 120.190 119.914 0.237 0.000 2.358 76 V HA -0.250 3.870 4.120 0.000 0.000 0.246 76 V C 1.979 178.148 176.094 0.124 0.000 1.047 76 V CA 1.919 64.341 62.300 0.204 0.000 1.035 76 V CB -0.764 31.147 31.823 0.146 0.000 0.658 76 V HN 0.510 nan 8.190 nan 0.000 0.452 77 N N 0.044 118.804 118.700 0.099 0.000 2.149 77 N HA -0.218 4.522 4.740 0.000 0.000 0.188 77 N C 1.828 177.378 175.510 0.067 0.000 1.019 77 N CA 1.240 54.328 53.050 0.063 0.000 0.857 77 N CB -0.169 38.349 38.487 0.052 0.000 0.997 77 N HN 0.520 nan 8.380 nan 0.000 0.426 78 K N 0.553 121.018 120.400 0.108 0.000 2.097 78 K HA -0.089 4.231 4.320 0.000 0.000 0.206 78 K C 1.666 178.315 176.600 0.081 0.000 1.049 78 K CA 1.244 57.599 56.287 0.112 0.000 0.933 78 K CB 0.051 32.659 32.500 0.180 0.000 0.717 78 K HN 0.214 nan 8.250 nan 0.000 0.442 79 V N -0.017 119.935 119.914 0.064 0.000 3.376 79 V HA 0.070 4.190 4.120 0.000 0.000 0.313 79 V C 0.369 176.405 176.094 -0.096 0.000 1.393 79 V CA -0.778 61.495 62.300 -0.046 0.000 1.125 79 V CB -1.080 30.646 31.823 -0.162 0.000 1.037 79 V HN 0.206 nan 8.190 nan 0.000 0.440 80 N N 0.000 118.676 118.700 -0.040 0.000 1.763 80 N HA 0.000 4.740 4.740 0.000 0.000 0.220 80 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 80 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667