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 3lae_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAIQQSDGS XIIDGSANLR DLNKXFNWEL DTEDARTFNG LILEHLEEIP DATA SEQUENCE DEGTICEIDG LLITILEVGD NXIKQAKVVK L 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.612 174.600 0.020 0.000 1.055 -2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 -2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 -1 N N 0.349 119.068 118.700 0.031 0.000 2.361 -1 N HA 0.796 5.536 4.740 -0.000 0.000 0.302 -1 N C -0.670 174.867 175.510 0.045 0.000 1.074 -1 N CA -0.643 52.426 53.050 0.031 0.000 0.850 -1 N CB 1.684 40.187 38.487 0.027 0.000 1.228 -1 N HN 0.776 nan 8.380 nan 0.000 0.491 0 A N 1.590 124.442 122.820 0.053 0.000 2.384 0 A HA 0.789 5.109 4.320 -0.000 0.000 0.312 0 A C -1.266 176.343 177.584 0.042 0.000 1.113 0 A CA -0.572 51.503 52.037 0.063 0.000 0.779 0 A CB 0.941 20.017 19.000 0.126 0.000 1.307 0 A HN 0.548 nan 8.150 nan 0.000 0.436 1 I N 1.020 121.604 120.570 0.023 0.000 2.512 1 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 1 I C -0.211 175.901 176.117 -0.009 0.000 1.069 1 I CA -0.198 61.109 61.300 0.011 0.000 1.056 1 I CB 1.278 39.286 38.000 0.013 0.000 1.229 1 I HN 0.903 nan 8.210 nan 0.000 0.429 2 Q N 5.024 124.815 119.800 -0.015 0.000 2.314 2 Q HA 0.197 4.537 4.340 -0.000 0.000 0.258 2 Q C -0.668 175.322 176.000 -0.017 0.000 0.954 2 Q CA -0.369 55.415 55.803 -0.031 0.000 0.890 2 Q CB 1.180 29.899 28.738 -0.031 0.000 1.210 2 Q HN 0.441 nan 8.270 nan 0.000 0.410 3 Q N 1.060 120.849 119.800 -0.018 0.000 2.212 3 Q HA 0.123 4.462 4.340 -0.000 0.000 0.238 3 Q C 1.078 177.072 176.000 -0.010 0.000 0.955 3 Q CA 0.216 56.013 55.803 -0.010 0.000 0.906 3 Q CB 1.577 30.310 28.738 -0.008 0.000 1.215 3 Q HN 0.916 nan 8.270 nan 0.000 0.478 4 S N 0.074 115.771 115.700 -0.006 0.000 2.419 4 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 4 S C 0.896 175.492 174.600 -0.006 0.000 1.019 4 S CA 1.639 59.836 58.200 -0.005 0.000 0.982 4 S CB -0.142 63.056 63.200 -0.003 0.000 0.789 4 S HN 0.710 nan 8.310 nan 0.000 0.490 5 D N 0.270 120.666 120.400 -0.007 0.000 2.340 5 D HA 0.258 4.898 4.640 -0.000 0.000 0.220 5 D C 1.414 177.708 176.300 -0.010 0.000 1.039 5 D CA 0.647 54.642 54.000 -0.008 0.000 0.866 5 D CB -0.412 40.384 40.800 -0.007 0.000 0.913 5 D HN 0.591 nan 8.370 nan 0.000 0.523 6 G N 0.167 108.959 108.800 -0.013 0.000 2.234 6 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 6 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 6 G C 0.565 175.450 174.900 -0.024 0.000 0.997 6 G CA 0.413 45.502 45.100 -0.017 0.000 0.623 6 G HN 0.802 nan 8.290 nan 0.000 0.514 10 I N 1.149 121.752 120.570 0.056 0.000 2.646 10 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 10 I C -0.814 175.371 176.117 0.113 0.000 1.036 10 I CA -0.639 60.693 61.300 0.053 0.000 1.074 10 I CB 1.978 39.960 38.000 -0.030 0.000 1.258 10 I HN 0.223 nan 8.210 nan 0.000 0.430 11 D N 4.019 124.483 120.400 0.106 0.000 2.372 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 11 D C 1.265 177.689 176.300 0.207 0.000 1.121 11 D CA 0.228 54.305 54.000 0.128 0.000 0.898 11 D CB 1.874 42.728 40.800 0.090 0.000 1.202 11 D HN 0.883 nan 8.370 nan 0.000 0.428 12 G N 0.686 109.606 108.800 0.200 0.000 2.450 12 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 12 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 12 G C 1.379 176.391 174.900 0.187 0.000 1.130 12 G CA 1.117 46.348 45.100 0.217 0.000 0.760 12 G HN 0.497 nan 8.290 nan 0.000 0.557 13 S N 0.361 116.139 115.700 0.131 0.000 2.555 13 S HA 0.450 4.920 4.470 -0.000 0.000 0.230 13 S C 1.383 176.046 174.600 0.105 0.000 0.978 13 S CA 0.468 58.728 58.200 0.100 0.000 0.934 13 S CB -0.173 63.068 63.200 0.068 0.000 0.766 13 S HN 0.671 nan 8.310 nan 0.000 0.533 14 A N 2.848 125.748 122.820 0.132 0.000 2.546 14 A HA 0.172 4.492 4.320 -0.000 0.000 0.243 14 A C 0.584 178.234 177.584 0.111 0.000 1.063 14 A CA -0.297 51.799 52.037 0.099 0.000 0.757 14 A CB -0.195 18.852 19.000 0.078 0.000 0.991 14 A HN 0.550 nan 8.150 nan 0.000 0.503 15 N N 2.649 121.385 118.700 0.059 0.000 2.475 15 N HA 0.090 4.830 4.740 -0.000 0.000 0.267 15 N C 0.958 176.505 175.510 0.062 0.000 1.169 15 N CA -0.183 52.901 53.050 0.055 0.000 0.947 15 N CB 0.530 39.028 38.487 0.018 0.000 1.061 15 N HN 0.641 nan 8.380 nan 0.000 0.466 16 L N 3.916 125.200 121.223 0.102 0.000 2.046 16 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 16 L C 2.492 179.407 176.870 0.074 0.000 1.077 16 L CA 1.240 56.158 54.840 0.129 0.000 0.747 16 L CB -0.226 41.924 42.059 0.152 0.000 0.896 16 L HN 0.570 nan 8.230 nan 0.000 0.432 17 R N -0.146 120.378 120.500 0.040 0.000 2.096 17 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 17 R C 1.925 178.198 176.300 -0.044 0.000 1.127 17 R CA 1.457 57.562 56.100 0.008 0.000 0.968 17 R CB -0.374 29.928 30.300 0.005 0.000 0.861 17 R HN 0.364 nan 8.270 nan 0.000 0.440 18 D N 0.832 121.193 120.400 -0.064 0.000 2.097 18 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 18 D C 1.994 178.141 176.300 -0.255 0.000 0.989 18 D CA 1.084 54.999 54.000 -0.142 0.000 0.827 18 D CB -0.219 40.508 40.800 -0.123 0.000 0.966 18 D HN 0.157 nan 8.370 nan 0.000 0.456 19 L N 0.676 121.782 121.223 -0.196 0.000 2.017 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 19 L C 2.131 178.823 176.870 -0.297 0.000 1.073 19 L CA 0.934 55.598 54.840 -0.293 0.000 0.745 19 L CB -0.456 41.618 42.059 0.025 0.000 0.894 19 L HN -0.006 nan 8.230 nan 0.000 0.432 20 N N 0.259 118.919 118.700 -0.067 0.000 2.069 20 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 20 N C 1.014 176.456 175.510 -0.114 0.000 1.031 20 N CA 0.912 53.960 53.050 -0.003 0.000 0.852 20 N CB -0.230 38.294 38.487 0.063 0.000 1.018 20 N HN 0.306 nan 8.380 nan 0.000 0.423 24 N N -0.224 118.425 118.700 -0.085 0.000 2.754 24 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 24 N C -0.570 175.087 175.510 0.245 0.000 1.093 24 N CA 0.848 53.934 53.050 0.061 0.000 0.699 24 N CB -1.082 37.450 38.487 0.075 0.000 1.016 24 N HN 0.305 nan 8.380 nan 0.000 0.552 25 W N 0.708 122.061 121.300 0.089 0.000 2.166 25 W HA 0.379 5.039 4.660 -0.000 0.000 0.364 25 W C 1.214 177.765 176.519 0.052 0.000 1.344 25 W CA -0.432 56.958 57.345 0.075 0.000 1.471 25 W CB 0.141 29.659 29.460 0.096 0.000 1.220 25 W HN 0.004 nan 8.180 nan 0.000 0.666 26 E N 1.265 121.634 120.200 0.282 0.000 4.044 26 E HA 0.187 4.537 4.350 -0.000 0.000 0.216 26 E C -0.495 176.188 176.600 0.138 0.000 1.104 26 E CA -0.170 56.329 56.400 0.165 0.000 1.383 26 E CB 0.023 29.790 29.700 0.111 0.000 1.195 26 E HN 0.105 nan 8.360 nan 0.000 0.442 27 L N 1.197 122.531 121.223 0.185 0.000 2.456 27 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 27 L C 0.679 177.626 176.870 0.129 0.000 1.189 27 L CA -0.186 54.750 54.840 0.159 0.000 0.846 27 L CB 0.230 42.429 42.059 0.234 0.000 1.111 27 L HN 0.171 nan 8.230 nan 0.000 0.475 28 D N 1.744 122.212 120.400 0.113 0.000 2.358 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.258 28 D C 0.908 177.273 176.300 0.108 0.000 1.223 28 D CA -0.028 54.036 54.000 0.107 0.000 0.886 28 D CB 1.140 42.014 40.800 0.124 0.000 1.120 28 D HN 0.648 nan 8.370 nan 0.000 0.482 29 T N 0.100 114.706 114.554 0.087 0.000 3.092 29 T HA 0.128 4.478 4.350 -0.000 0.000 0.258 29 T C 1.157 175.893 174.700 0.061 0.000 1.031 29 T CA -0.203 61.944 62.100 0.078 0.000 0.925 29 T CB 0.060 68.968 68.868 0.067 0.000 1.036 29 T HN 0.365 nan 8.240 nan 0.000 0.544 30 E N 1.611 121.845 120.200 0.057 0.000 2.106 30 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 30 E C 1.238 177.860 176.600 0.037 0.000 0.984 30 E CA 1.202 57.627 56.400 0.042 0.000 0.806 30 E CB 0.072 29.794 29.700 0.036 0.000 0.750 30 E HN 0.611 nan 8.360 nan 0.000 0.458 31 D N -0.794 119.632 120.400 0.044 0.000 2.473 31 D HA 0.160 4.800 4.640 -0.000 0.000 0.230 31 D C 0.196 176.521 176.300 0.042 0.000 1.097 31 D CA 0.121 54.141 54.000 0.034 0.000 0.861 31 D CB 0.875 41.687 40.800 0.020 0.000 1.114 31 D HN -0.012 nan 8.370 nan 0.000 0.500 32 A N 0.670 123.527 122.820 0.061 0.000 2.330 32 A HA 0.547 4.867 4.320 -0.000 0.000 0.329 32 A C 0.863 178.489 177.584 0.070 0.000 1.135 32 A CA -0.485 51.593 52.037 0.067 0.000 0.817 32 A CB 2.392 21.445 19.000 0.088 0.000 1.269 32 A HN -0.078 nan 8.150 nan 0.000 0.469 33 R N -0.406 120.133 120.500 0.066 0.000 2.167 33 R HA 0.105 4.445 4.340 -0.000 0.000 0.201 33 R C 0.436 176.789 176.300 0.089 0.000 1.024 33 R CA 1.465 57.604 56.100 0.066 0.000 1.053 33 R CB 0.252 30.581 30.300 0.049 0.000 0.987 33 R HN 0.860 nan 8.270 nan 0.000 0.493 34 T N -3.481 111.134 114.554 0.102 0.000 2.940 34 T HA 0.227 4.577 4.350 -0.000 0.000 0.288 34 T C 0.475 175.298 174.700 0.206 0.000 1.045 34 T CA -0.836 61.350 62.100 0.143 0.000 1.018 34 T CB 1.144 70.082 68.868 0.116 0.000 1.151 34 T HN -0.005 nan 8.240 nan 0.000 0.529 35 F N 1.793 121.785 119.950 0.070 0.000 2.126 35 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 35 F C 2.282 178.111 175.800 0.049 0.000 1.096 35 F CA 1.781 59.823 58.000 0.071 0.000 1.255 35 F CB -0.876 38.182 39.000 0.096 0.000 0.997 35 F HN 0.771 nan 8.300 nan 0.000 0.479 36 N N 0.136 118.877 118.700 0.069 0.000 2.036 36 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 36 N C 2.152 177.639 175.510 -0.038 0.000 1.037 36 N CA 2.200 55.234 53.050 -0.028 0.000 0.855 36 N CB -1.045 37.462 38.487 0.034 0.000 1.033 36 N HN 0.315 nan 8.380 nan 0.000 0.423 37 G N 0.354 109.165 108.800 0.018 0.000 2.440 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 37 G C 1.488 176.404 174.900 0.028 0.000 1.154 37 G CA 0.981 46.096 45.100 0.026 0.000 0.767 37 G HN 0.379 nan 8.290 nan 0.000 0.552 38 L N 0.736 121.973 121.223 0.023 0.000 2.017 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 38 L C 2.613 179.478 176.870 -0.010 0.000 1.073 38 L CA 1.376 56.240 54.840 0.040 0.000 0.745 38 L CB -0.283 41.782 42.059 0.009 0.000 0.894 38 L HN 0.117 nan 8.230 nan 0.000 0.432 39 I N -0.677 119.778 120.570 -0.191 0.000 2.179 39 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 39 I C 2.547 178.635 176.117 -0.047 0.000 1.088 39 I CA 1.482 62.659 61.300 -0.205 0.000 1.357 39 I CB -1.137 36.666 38.000 -0.329 0.000 1.051 39 I HN 0.312 nan 8.210 nan 0.000 0.409 40 L N 0.321 121.524 121.223 -0.034 0.000 2.083 40 L HA -0.189 4.150 4.340 -0.000 0.000 0.209 40 L C 2.418 179.303 176.870 0.024 0.000 1.083 40 L CA 1.263 56.099 54.840 -0.006 0.000 0.752 40 L CB -0.554 41.500 42.059 -0.009 0.000 0.899 40 L HN 0.290 nan 8.230 nan 0.000 0.433 41 E N -0.918 119.317 120.200 0.058 0.000 2.268 41 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 41 E C 1.836 178.417 176.600 -0.032 0.000 0.995 41 E CA 0.885 57.297 56.400 0.021 0.000 0.836 41 E CB 0.028 29.742 29.700 0.024 0.000 0.763 41 E HN 0.590 nan 8.360 nan 0.000 0.491 42 H N -0.558 118.487 119.070 -0.043 0.000 2.520 42 H HA 0.180 4.736 4.556 -0.000 0.000 0.279 42 H C 0.266 175.570 175.328 -0.039 0.000 0.990 42 H CA 0.255 56.279 56.048 -0.040 0.000 1.288 42 H CB 0.344 30.076 29.762 -0.050 0.000 1.446 42 H HN -0.054 nan 8.280 nan 0.000 0.538 43 L N 1.836 123.100 121.223 0.068 0.000 2.334 43 L HA 0.166 4.505 4.340 -0.000 0.000 0.277 43 L C 0.595 177.467 176.870 0.003 0.000 1.075 43 L CA -0.225 54.628 54.840 0.022 0.000 0.804 43 L CB 1.207 43.267 42.059 0.002 0.000 1.174 43 L HN 0.360 nan 8.230 nan 0.000 0.438 44 E N 1.847 122.046 120.200 -0.002 0.000 2.336 44 E HA 0.242 4.592 4.350 -0.000 0.000 0.214 44 E C -1.175 175.420 176.600 -0.007 0.000 1.144 44 E CA -0.418 55.977 56.400 -0.008 0.000 1.294 44 E CB 0.036 29.731 29.700 -0.009 0.000 1.263 44 E HN 0.644 nan 8.360 nan 0.000 0.439 45 E N -0.581 119.615 120.200 -0.007 0.000 2.857 45 E HA 0.123 4.473 4.350 -0.000 0.000 0.309 45 E C -1.131 175.464 176.600 -0.009 0.000 1.113 45 E CA -0.757 55.638 56.400 -0.008 0.000 0.906 45 E CB -0.328 29.368 29.700 -0.007 0.000 1.191 45 E HN 0.131 nan 8.360 nan 0.000 0.449 46 I N 3.455 124.020 120.570 -0.009 0.000 2.752 46 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 46 I C -2.167 173.943 176.117 -0.012 0.000 1.180 46 I CA -1.461 59.832 61.300 -0.011 0.000 1.404 46 I CB 0.134 38.129 38.000 -0.008 0.000 1.389 46 I HN 0.455 nan 8.210 nan 0.000 0.549 47 P HA 0.184 nan 4.420 nan 0.000 0.278 47 P C -1.030 176.262 177.300 -0.014 0.000 1.238 47 P CA -0.299 62.790 63.100 -0.018 0.000 0.794 47 P CB 0.606 32.289 31.700 -0.028 0.000 0.955 48 D N 1.250 121.644 120.400 -0.011 0.000 2.362 48 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 48 D C 0.445 176.741 176.300 -0.007 0.000 1.132 48 D CA 0.021 54.016 54.000 -0.007 0.000 0.907 48 D CB 0.418 41.215 40.800 -0.006 0.000 1.195 48 D HN 0.353 nan 8.370 nan 0.000 0.429 49 E N -0.167 120.031 120.200 -0.003 0.000 2.442 49 E HA 0.260 4.610 4.350 -0.000 0.000 0.262 49 E C 1.093 177.692 176.600 -0.001 0.000 1.004 49 E CA 0.573 56.973 56.400 0.000 0.000 0.928 49 E CB 0.351 30.054 29.700 0.004 0.000 0.937 49 E HN 0.684 nan 8.360 nan 0.000 0.446 50 G N 2.299 111.098 108.800 -0.001 0.000 2.217 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 50 G C 0.445 175.342 174.900 -0.006 0.000 0.990 50 G CA 0.263 45.361 45.100 -0.002 0.000 0.627 50 G HN 0.697 nan 8.290 nan 0.000 0.522 51 T N -0.044 114.505 114.554 -0.010 0.000 2.916 51 T HA 0.610 4.959 4.350 -0.000 0.000 0.303 51 T C 0.314 175.004 174.700 -0.018 0.000 1.025 51 T CA -0.118 61.973 62.100 -0.015 0.000 1.142 51 T CB 1.790 70.647 68.868 -0.018 0.000 0.947 51 T HN 0.518 nan 8.240 nan 0.000 0.544 52 I N 3.259 123.817 120.570 -0.019 0.000 2.406 52 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 52 I C 0.421 176.520 176.117 -0.030 0.000 0.999 52 I CA -0.772 60.514 61.300 -0.023 0.000 1.124 52 I CB 1.423 39.411 38.000 -0.020 0.000 1.289 52 I HN 1.070 nan 8.210 nan 0.000 0.441 53 C N 2.561 121.837 119.300 -0.040 0.000 3.291 53 C HA 0.667 5.127 4.460 -0.000 0.000 0.316 53 C C -0.948 174.006 174.990 -0.060 0.000 1.391 53 C CA -0.768 58.221 59.018 -0.047 0.000 1.394 53 C CB 1.812 29.520 27.740 -0.053 0.000 1.744 53 C HN 0.797 nan 8.230 nan 0.000 0.461 54 E N 0.759 120.923 120.200 -0.060 0.000 2.187 54 E HA 0.756 5.105 4.350 -0.000 0.000 0.268 54 E C -1.167 175.378 176.600 -0.091 0.000 0.896 54 E CA -0.339 56.019 56.400 -0.072 0.000 0.766 54 E CB 1.962 31.630 29.700 -0.054 0.000 1.142 54 E HN 0.628 nan 8.360 nan 0.000 0.408 55 I N 2.320 122.816 120.570 -0.122 0.000 2.548 55 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 55 I C -0.952 175.087 176.117 -0.129 0.000 1.103 55 I CA -0.717 60.480 61.300 -0.171 0.000 1.049 55 I CB 1.938 39.754 38.000 -0.306 0.000 1.232 55 I HN 0.463 nan 8.210 nan 0.000 0.429 56 D N 5.139 125.487 120.400 -0.086 0.000 2.689 56 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 56 D C 1.077 177.337 176.300 -0.067 0.000 1.148 56 D CA 1.908 55.881 54.000 -0.045 0.000 0.656 56 D CB -0.930 39.858 40.800 -0.021 0.000 1.050 56 D HN 1.182 nan 8.370 nan 0.000 0.426 57 G N -1.571 107.182 108.800 -0.078 0.000 2.157 57 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.248 57 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.248 57 G C 0.217 175.009 174.900 -0.179 0.000 0.979 57 G CA 0.370 45.411 45.100 -0.098 0.000 0.650 57 G HN 0.507 nan 8.290 nan 0.000 0.529 58 L N -0.114 120.986 121.223 -0.205 0.000 2.346 58 L HA 0.756 5.095 4.340 -0.000 0.000 0.274 58 L C -0.174 176.597 176.870 -0.164 0.000 1.007 58 L CA -1.300 53.378 54.840 -0.270 0.000 0.818 58 L CB 1.881 43.715 42.059 -0.376 0.000 1.284 58 L HN 0.078 nan 8.230 nan 0.000 0.424 59 L N 4.293 125.427 121.223 -0.147 0.000 2.265 59 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 59 L C -0.695 176.130 176.870 -0.074 0.000 1.033 59 L CA 0.233 55.017 54.840 -0.092 0.000 0.814 59 L CB 0.748 42.762 42.059 -0.075 0.000 1.203 59 L HN 0.364 nan 8.230 nan 0.000 0.423 60 I N 4.082 124.624 120.570 -0.048 0.000 2.474 60 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 60 I C -0.305 175.807 176.117 -0.009 0.000 1.005 60 I CA -0.403 60.893 61.300 -0.007 0.000 1.113 60 I CB 2.100 40.103 38.000 0.006 0.000 1.289 60 I HN 0.492 nan 8.210 nan 0.000 0.436 61 T N 6.505 121.066 114.554 0.011 0.000 2.786 61 T HA 0.516 4.865 4.350 -0.000 0.000 0.283 61 T C 0.030 174.742 174.700 0.020 0.000 0.992 61 T CA -0.393 61.711 62.100 0.006 0.000 0.954 61 T CB 0.906 69.777 68.868 0.004 0.000 0.934 61 T HN 0.267 nan 8.240 nan 0.000 0.440 62 I N 4.432 125.005 120.570 0.006 0.000 2.517 62 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 62 I C 1.051 177.178 176.117 0.017 0.000 1.106 62 I CA 0.016 61.322 61.300 0.010 0.000 1.402 62 I CB 0.716 38.710 38.000 -0.009 0.000 1.399 62 I HN 0.620 nan 8.210 nan 0.000 0.535 63 L N 5.030 126.271 121.223 0.030 0.000 2.316 63 L HA 0.266 4.606 4.340 -0.000 0.000 0.207 63 L C 0.813 177.697 176.870 0.023 0.000 1.070 63 L CA 0.532 55.388 54.840 0.026 0.000 0.820 63 L CB 0.113 42.192 42.059 0.034 0.000 0.992 63 L HN 0.607 nan 8.230 nan 0.000 0.466 64 E N 0.910 121.127 120.200 0.028 0.000 2.291 64 E HA 0.430 4.779 4.350 -0.000 0.000 0.276 64 E C -1.506 175.107 176.600 0.022 0.000 0.896 64 E CA -0.416 55.998 56.400 0.024 0.000 0.774 64 E CB 2.588 32.305 29.700 0.029 0.000 1.227 64 E HN -0.076 nan 8.360 nan 0.000 0.413 65 V N 0.564 120.487 119.914 0.015 0.000 2.680 65 V HA 1.045 5.165 4.120 -0.000 0.000 0.309 65 V C -0.191 175.910 176.094 0.011 0.000 1.052 65 V CA -0.182 62.125 62.300 0.011 0.000 0.908 65 V CB 1.605 33.430 31.823 0.004 0.000 1.001 65 V HN 0.684 nan 8.190 nan 0.000 0.431 66 G N 1.362 110.169 108.800 0.012 0.000 2.742 66 G HA2 0.595 4.555 3.960 -0.000 0.000 0.296 66 G HA3 0.595 4.555 3.960 -0.000 0.000 0.296 66 G C -1.015 173.892 174.900 0.011 0.000 1.436 66 G CA -0.097 45.010 45.100 0.011 0.000 0.928 66 G HN 1.104 nan 8.290 nan 0.000 0.520 67 D N 0.175 120.580 120.400 0.009 0.000 2.772 67 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 67 D C 0.740 177.044 176.300 0.007 0.000 1.143 67 D CA 1.739 55.744 54.000 0.008 0.000 0.700 67 D CB -1.514 39.293 40.800 0.011 0.000 1.076 67 D HN 1.004 nan 8.370 nan 0.000 0.430 71 K N 2.924 123.351 120.400 0.046 0.000 2.168 71 K HA 0.272 4.592 4.320 -0.000 0.000 0.201 71 K C 0.198 176.846 176.600 0.080 0.000 1.049 71 K CA 0.814 57.135 56.287 0.057 0.000 0.974 71 K CB 0.706 33.230 32.500 0.041 0.000 0.792 71 K HN 0.589 nan 8.250 nan 0.000 0.463 72 Q N -0.846 119.002 119.800 0.081 0.000 2.340 72 Q HA 0.613 4.953 4.340 -0.000 0.000 0.276 72 Q C -1.637 174.431 176.000 0.112 0.000 1.048 72 Q CA -0.632 55.231 55.803 0.099 0.000 0.832 72 Q CB 2.797 31.576 28.738 0.068 0.000 1.373 72 Q HN 0.110 nan 8.270 nan 0.000 0.409 73 A N 1.841 124.759 122.820 0.163 0.000 2.475 73 A HA 0.615 4.935 4.320 -0.000 0.000 0.301 73 A C -1.431 176.236 177.584 0.138 0.000 1.059 73 A CA -0.724 51.416 52.037 0.171 0.000 0.710 73 A CB 1.751 20.931 19.000 0.300 0.000 1.288 73 A HN 0.595 nan 8.150 nan 0.000 0.408 74 K N 1.474 121.926 120.400 0.086 0.000 2.205 74 K HA 0.620 4.940 4.320 -0.000 0.000 0.279 74 K C -1.364 175.259 176.600 0.038 0.000 1.027 74 K CA -0.215 56.100 56.287 0.047 0.000 0.932 74 K CB 0.985 33.499 32.500 0.023 0.000 1.032 74 K HN 0.431 nan 8.250 nan 0.000 0.466 75 V N 4.961 124.873 119.914 -0.003 0.000 2.638 75 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 75 V C -0.694 175.339 176.094 -0.102 0.000 1.052 75 V CA -0.886 61.368 62.300 -0.076 0.000 0.885 75 V CB 1.620 33.342 31.823 -0.168 0.000 0.999 75 V HN 0.688 nan 8.190 nan 0.000 0.424 76 V N 1.411 121.247 119.914 -0.130 0.000 2.823 76 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 76 V C -0.463 175.526 176.094 -0.174 0.000 1.072 76 V CA -1.060 61.171 62.300 -0.114 0.000 0.937 76 V CB 2.127 33.911 31.823 -0.066 0.000 1.013 76 V HN 0.647 nan 8.190 nan 0.000 0.430 77 K N 2.774 123.091 120.400 -0.137 0.000 2.298 77 K HA 0.534 4.854 4.320 -0.000 0.000 0.280 77 K C -0.401 176.141 176.600 -0.097 0.000 1.032 77 K CA -0.121 56.074 56.287 -0.153 0.000 0.958 77 K CB 1.262 33.732 32.500 -0.049 0.000 0.978 77 K HN 0.760 nan 8.250 nan 0.000 0.472 78 L N 0.000 121.160 121.223 -0.104 0.000 0.000 78 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 78 L CA 0.000 54.801 54.840 -0.065 0.000 0.000 78 L CB 0.000 42.018 42.059 -0.068 0.000 0.000 78 L HN 0.000 nan 8.230 nan 0.000 0.000