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 1a0a_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKRESHKHAE QARRNRLAVA LHELASLIPA EWKQQNVSAA PSKATTVEAA DATA SEQUENCE CRYIRHLQQN GST 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.331 176.300 0.052 0.000 1.140 0 M CA 0.000 55.318 55.300 0.031 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 K N -0.424 120.019 120.400 0.072 0.000 2.743 1 K HA 0.088 4.408 4.320 0.000 0.000 0.219 1 K C 0.223 176.976 176.600 0.255 0.000 1.003 1 K CA 0.012 56.371 56.287 0.121 0.000 1.156 1 K CB -0.316 32.261 32.500 0.129 0.000 0.932 1 K HN 0.320 nan 8.250 nan 0.000 0.490 2 R N 1.768 122.383 120.500 0.192 0.000 2.808 2 R HA -0.110 4.230 4.340 0.000 0.000 0.215 2 R C 0.865 177.307 176.300 0.237 0.000 1.569 2 R CA 0.736 56.977 56.100 0.234 0.000 1.396 2 R CB -0.362 29.996 30.300 0.096 0.000 1.048 2 R HN 0.666 nan 8.270 nan 0.000 0.501 3 E N -4.269 116.025 120.200 0.157 0.000 2.597 3 E HA 0.021 4.371 4.350 0.000 0.000 0.256 3 E C 0.907 177.346 176.600 -0.268 0.000 1.120 3 E CA 0.382 56.743 56.400 -0.064 0.000 1.824 3 E CB -0.502 29.190 29.700 -0.013 0.000 3.035 3 E HN 0.011 nan 8.360 nan 0.000 1.045 4 S N 2.190 117.811 115.700 -0.131 0.000 2.489 4 S HA -0.069 4.401 4.470 0.000 0.000 0.228 4 S C 1.702 176.231 174.600 -0.118 0.000 0.995 4 S CA 0.809 58.938 58.200 -0.118 0.000 0.934 4 S CB -0.926 62.251 63.200 -0.038 0.000 0.771 4 S HN 0.491 nan 8.310 nan 0.000 0.522 5 H N 2.295 121.386 119.070 0.034 0.000 2.496 5 H HA -0.126 4.430 4.556 0.000 0.000 0.296 5 H C 1.264 176.649 175.328 0.094 0.000 1.107 5 H CA 1.326 57.408 56.048 0.058 0.000 1.263 5 H CB -0.558 29.230 29.762 0.043 0.000 1.369 5 H HN 0.305 nan 8.280 nan 0.000 0.541 6 K N 0.301 120.490 120.400 -0.351 0.000 2.261 6 K HA -0.443 3.877 4.320 0.000 0.000 0.198 6 K C 2.049 178.682 176.600 0.055 0.000 0.749 6 K CA 2.689 58.880 56.287 -0.160 0.000 1.080 6 K CB -1.322 31.115 32.500 -0.105 0.000 1.044 6 K HN 0.728 nan 8.250 nan 0.000 0.617 7 H N 0.167 119.224 119.070 -0.020 0.000 2.472 7 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 7 H C 1.794 177.140 175.328 0.030 0.000 1.120 7 H CA 1.674 57.725 56.048 0.004 0.000 1.250 7 H CB -0.155 29.608 29.762 0.002 0.000 1.366 7 H HN 0.418 nan 8.280 nan 0.000 0.524 8 A N 0.180 123.010 122.820 0.016 0.000 2.032 8 A HA -0.250 4.071 4.320 0.000 0.000 0.221 8 A C 2.239 179.774 177.584 -0.083 0.000 1.165 8 A CA 1.885 53.894 52.037 -0.046 0.000 0.645 8 A CB -0.551 18.550 19.000 0.169 0.000 0.807 8 A HN 0.639 nan 8.150 nan 0.000 0.453 9 E N -0.685 119.500 120.200 -0.026 0.000 2.004 9 E HA -0.152 4.198 4.350 0.000 0.000 0.194 9 E C 2.222 178.778 176.600 -0.075 0.000 0.981 9 E CA 1.512 57.897 56.400 -0.025 0.000 0.842 9 E CB -0.454 29.252 29.700 0.010 0.000 0.796 9 E HN 0.379 nan 8.360 nan 0.000 0.477 10 Q N 0.331 120.086 119.800 -0.073 0.000 2.061 10 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 10 Q C 1.951 177.883 176.000 -0.113 0.000 0.984 10 Q CA 2.185 57.943 55.803 -0.075 0.000 0.846 10 Q CB -0.960 27.751 28.738 -0.045 0.000 0.902 10 Q HN 0.358 nan 8.270 nan 0.000 0.421 11 A N 0.285 122.983 122.820 -0.203 0.000 2.139 11 A HA -0.205 4.115 4.320 0.000 0.000 0.221 11 A C 2.081 179.560 177.584 -0.176 0.000 1.159 11 A CA 1.753 53.650 52.037 -0.234 0.000 0.662 11 A CB -0.479 18.188 19.000 -0.556 0.000 0.796 11 A HN 0.377 nan 8.150 nan 0.000 0.463 12 R N -1.356 119.047 120.500 -0.161 0.000 2.221 12 R HA 0.142 4.482 4.340 0.000 0.000 0.195 12 R C 2.240 178.498 176.300 -0.071 0.000 0.956 12 R CA 0.474 56.514 56.100 -0.101 0.000 1.064 12 R CB -0.171 30.073 30.300 -0.092 0.000 1.049 12 R HN 0.448 nan 8.270 nan 0.000 0.534 13 R N 1.531 121.988 120.500 -0.072 0.000 2.120 13 R HA -0.126 4.214 4.340 0.000 0.000 0.234 13 R C 1.906 178.169 176.300 -0.061 0.000 1.123 13 R CA 1.905 57.970 56.100 -0.057 0.000 0.975 13 R CB -0.274 29.995 30.300 -0.052 0.000 0.866 13 R HN 0.352 nan 8.270 nan 0.000 0.446 14 N N 0.980 119.642 118.700 -0.063 0.000 2.096 14 N HA -0.288 4.453 4.740 0.000 0.000 0.195 14 N C 1.513 176.987 175.510 -0.061 0.000 1.017 14 N CA 1.770 54.783 53.050 -0.061 0.000 0.870 14 N CB -0.664 37.795 38.487 -0.047 0.000 1.024 14 N HN 0.278 nan 8.380 nan 0.000 0.434 15 R N -0.002 120.469 120.500 -0.049 0.000 2.088 15 R HA 0.015 4.355 4.340 0.000 0.000 0.232 15 R C 2.295 178.567 176.300 -0.046 0.000 1.136 15 R CA 1.206 57.283 56.100 -0.038 0.000 0.926 15 R CB -0.654 29.628 30.300 -0.029 0.000 0.837 15 R HN 0.244 nan 8.270 nan 0.000 0.429 16 L N 0.857 122.051 121.223 -0.048 0.000 2.189 16 L HA -0.219 4.121 4.340 0.000 0.000 0.214 16 L C 2.080 178.905 176.870 -0.074 0.000 1.097 16 L CA 1.962 56.772 54.840 -0.049 0.000 0.764 16 L CB -0.838 41.195 42.059 -0.043 0.000 0.900 16 L HN 0.272 nan 8.230 nan 0.000 0.436 17 A N -0.124 122.633 122.820 -0.105 0.000 1.835 17 A HA -0.220 4.100 4.320 0.000 0.000 0.215 17 A C 2.305 179.731 177.584 -0.264 0.000 1.199 17 A CA 2.441 54.365 52.037 -0.189 0.000 0.615 17 A CB -1.193 17.688 19.000 -0.197 0.000 0.838 17 A HN 0.425 nan 8.150 nan 0.000 0.444 18 V N -1.405 118.405 119.914 -0.174 0.000 2.626 18 V HA 0.025 4.145 4.120 0.000 0.000 0.252 18 V C 2.413 178.522 176.094 0.025 0.000 1.067 18 V CA 1.936 64.206 62.300 -0.049 0.000 1.081 18 V CB -1.027 30.810 31.823 0.023 0.000 0.686 18 V HN 0.605 nan 8.190 nan 0.000 0.468 19 A N 0.496 123.309 122.820 -0.012 0.000 1.908 19 A HA -0.092 4.228 4.320 0.000 0.000 0.218 19 A C 2.277 179.873 177.584 0.020 0.000 1.181 19 A CA 2.096 54.136 52.037 0.005 0.000 0.627 19 A CB -0.710 18.283 19.000 -0.011 0.000 0.818 19 A HN 0.507 nan 8.150 nan 0.000 0.445 20 L N -0.701 120.521 121.223 -0.001 0.000 2.083 20 L HA -0.179 4.161 4.340 0.000 0.000 0.209 20 L C 2.289 179.232 176.870 0.123 0.000 1.083 20 L CA 2.143 56.998 54.840 0.025 0.000 0.752 20 L CB -1.416 40.632 42.059 -0.018 0.000 0.899 20 L HN 0.602 nan 8.230 nan 0.000 0.433 21 H N -0.790 118.276 119.070 -0.007 0.000 2.357 21 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 21 H C 1.844 177.171 175.328 -0.002 0.000 1.082 21 H CA 1.027 57.072 56.048 -0.006 0.000 1.342 21 H CB 0.455 30.214 29.762 -0.005 0.000 1.389 21 H HN 0.384 nan 8.280 nan 0.000 0.511 22 E N 0.406 120.680 120.200 0.124 0.000 2.274 22 E HA -0.117 4.233 4.350 0.000 0.000 0.194 22 E C 1.704 178.336 176.600 0.054 0.000 0.996 22 E CA 0.041 56.481 56.400 0.066 0.000 0.840 22 E CB 0.180 29.910 29.700 0.050 0.000 0.772 22 E HN 0.199 nan 8.360 nan 0.000 0.491 23 L N -0.090 121.169 121.223 0.060 0.000 2.376 23 L HA -0.019 4.321 4.340 0.000 0.000 0.219 23 L C 1.826 178.720 176.870 0.040 0.000 1.133 23 L CA 1.151 56.019 54.840 0.048 0.000 0.816 23 L CB -0.081 42.001 42.059 0.039 0.000 0.933 23 L HN 0.012 nan 8.230 nan 0.000 0.449 24 A N -2.002 120.841 122.820 0.038 0.000 2.063 24 A HA 0.019 4.339 4.320 0.000 0.000 0.211 24 A C 2.316 179.887 177.584 -0.023 0.000 1.177 24 A CA 0.841 52.875 52.037 -0.006 0.000 0.759 24 A CB -0.418 18.564 19.000 -0.030 0.000 0.857 24 A HN 0.488 nan 8.150 nan 0.000 0.468 25 S N -0.158 115.540 115.700 -0.003 0.000 2.387 25 S HA 0.065 4.536 4.470 0.000 0.000 0.226 25 S C 1.088 175.703 174.600 0.026 0.000 1.026 25 S CA 0.770 58.969 58.200 -0.002 0.000 0.972 25 S CB -0.233 62.970 63.200 0.005 0.000 0.814 25 S HN 0.239 nan 8.310 nan 0.000 0.477 26 L N 2.086 123.346 121.223 0.062 0.000 2.912 26 L HA 0.546 4.886 4.340 0.000 0.000 0.240 26 L C 0.146 177.161 176.870 0.242 0.000 1.262 26 L CA 0.187 55.104 54.840 0.128 0.000 1.058 26 L CB -0.578 41.551 42.059 0.117 0.000 1.383 26 L HN 0.510 nan 8.230 nan 0.000 0.512 27 I N 0.784 121.388 120.570 0.057 0.000 2.493 27 I HA 0.535 4.705 4.170 0.000 0.000 0.298 27 I C -2.489 173.462 176.117 -0.277 0.000 0.998 27 I CA -2.011 59.178 61.300 -0.185 0.000 1.137 27 I CB 3.023 40.929 38.000 -0.157 0.000 1.310 27 I HN -0.078 nan 8.210 nan 0.000 0.445 28 P HA 0.319 nan 4.420 nan 0.000 0.297 28 P C 0.118 177.358 177.300 -0.101 0.000 1.342 28 P CA -0.463 62.496 63.100 -0.235 0.000 0.801 28 P CB 1.744 33.307 31.700 -0.227 0.000 0.920 29 A N 4.090 126.876 122.820 -0.057 0.000 1.883 29 A HA -0.210 4.110 4.320 0.000 0.000 0.217 29 A C 1.930 179.523 177.584 0.015 0.000 1.186 29 A CA 1.381 53.406 52.037 -0.020 0.000 0.624 29 A CB -1.118 17.869 19.000 -0.022 0.000 0.822 29 A HN 0.547 nan 8.150 nan 0.000 0.444 30 E N -1.718 118.482 120.200 0.000 0.000 2.333 30 E HA -0.241 4.109 4.350 0.000 0.000 0.200 30 E C 1.582 178.176 176.600 -0.010 0.000 1.010 30 E CA 1.075 57.469 56.400 -0.011 0.000 0.841 30 E CB -0.164 29.520 29.700 -0.026 0.000 0.757 30 E HN 0.887 nan 8.360 nan 0.000 0.508 31 W N 1.528 122.735 121.300 -0.155 0.000 2.474 31 W HA -0.145 4.515 4.660 -0.000 0.000 0.319 31 W C 2.066 178.516 176.519 -0.115 0.000 1.165 31 W CA 0.867 58.113 57.345 -0.165 0.000 1.356 31 W CB 0.050 29.334 29.460 -0.294 0.000 1.172 31 W HN -0.206 nan 8.180 nan 0.000 0.478 32 K N 0.385 121.100 120.400 0.525 0.000 2.303 32 K HA -0.413 3.907 4.320 0.000 0.000 0.208 32 K C 1.652 178.406 176.600 0.258 0.000 1.035 32 K CA 2.373 58.873 56.287 0.355 0.000 0.934 32 K CB -1.246 31.324 32.500 0.116 0.000 0.759 32 K HN 0.527 nan 8.250 nan 0.000 0.490 33 Q N 0.830 120.701 119.800 0.117 0.000 2.234 33 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 33 Q C 2.003 178.012 176.000 0.015 0.000 0.980 33 Q CA 1.457 57.279 55.803 0.031 0.000 0.869 33 Q CB 0.102 28.823 28.738 -0.030 0.000 0.912 33 Q HN 0.519 nan 8.270 nan 0.000 0.436 34 Q N 0.747 120.522 119.800 -0.042 0.000 2.020 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 34 Q C 0.550 176.681 176.000 0.217 0.000 0.974 34 Q CA 0.979 56.707 55.803 -0.125 0.000 0.829 34 Q CB -0.329 27.884 28.738 -0.875 0.000 0.894 34 Q HN 0.409 nan 8.270 nan 0.000 0.433 35 N N 0.338 119.379 118.700 0.569 0.000 2.483 35 N HA 0.069 4.809 4.740 0.000 0.000 0.264 35 N C -0.651 174.959 175.510 0.166 0.000 1.197 35 N CA -0.245 53.022 53.050 0.362 0.000 0.927 35 N CB 0.796 39.430 38.487 0.245 0.000 1.065 35 N HN -0.168 nan 8.380 nan 0.000 0.461 36 V N 2.876 122.859 119.914 0.115 0.000 2.557 36 V HA -0.059 4.061 4.120 0.000 0.000 0.301 36 V C 0.288 176.414 176.094 0.054 0.000 1.026 36 V CA 0.173 62.514 62.300 0.068 0.000 1.137 36 V CB 0.077 31.932 31.823 0.053 0.000 0.917 36 V HN 0.848 nan 8.190 nan 0.000 0.484 37 S N 5.319 121.044 115.700 0.042 0.000 2.525 37 S HA 0.258 4.728 4.470 0.000 0.000 0.285 37 S C 1.025 175.638 174.600 0.021 0.000 1.283 37 S CA 0.096 58.314 58.200 0.030 0.000 1.072 37 S CB 1.337 64.551 63.200 0.024 0.000 0.867 37 S HN 0.957 nan 8.310 nan 0.000 0.492 38 A N 3.318 126.147 122.820 0.015 0.000 1.887 38 A HA 0.725 5.045 4.320 0.000 0.000 0.210 38 A C 0.782 178.371 177.584 0.008 0.000 1.221 38 A CA 0.737 52.780 52.037 0.010 0.000 0.635 38 A CB -0.227 18.776 19.000 0.004 0.000 0.881 38 A HN 1.600 nan 8.150 nan 0.000 0.456 39 A N -1.916 120.908 122.820 0.006 0.000 2.624 39 A HA 0.445 4.765 4.320 0.000 0.000 0.303 39 A C -3.173 174.414 177.584 0.005 0.000 0.885 39 A CA -0.392 51.649 52.037 0.006 0.000 0.639 39 A CB -0.509 18.494 19.000 0.006 0.000 1.263 39 A HN 0.134 nan 8.150 nan 0.000 0.396 40 P HA 0.342 nan 4.420 nan 0.000 0.252 40 P C -0.279 177.029 177.300 0.013 0.000 1.727 40 P CA 0.527 63.631 63.100 0.006 0.000 1.134 40 P CB 0.434 32.137 31.700 0.005 0.000 1.876 41 S N 1.982 117.689 115.700 0.012 0.000 2.599 41 S HA 0.366 4.836 4.470 0.000 0.000 0.294 41 S C 0.375 174.987 174.600 0.019 0.000 1.094 41 S CA -0.831 57.378 58.200 0.015 0.000 0.931 41 S CB 1.539 64.744 63.200 0.008 0.000 1.093 41 S HN 0.120 nan 8.310 nan 0.000 0.488 42 K N 1.729 122.139 120.400 0.018 0.000 3.225 42 K HA 0.426 4.746 4.320 0.000 0.000 0.282 42 K C 0.477 177.075 176.600 -0.004 0.000 1.060 42 K CA 0.543 56.835 56.287 0.009 0.000 1.186 42 K CB -0.621 31.872 32.500 -0.012 0.000 1.214 42 K HN 0.598 nan 8.250 nan 0.000 0.428 43 A N -1.575 121.244 122.820 -0.001 0.000 1.428 43 A HA -0.089 4.231 4.320 0.000 0.000 0.209 43 A C 1.582 179.161 177.584 -0.007 0.000 1.887 43 A CA 0.233 52.267 52.037 -0.006 0.000 1.545 43 A CB -0.363 18.634 19.000 -0.006 0.000 1.456 43 A HN 0.382 nan 8.150 nan 0.000 0.330 44 T N -0.185 114.366 114.554 -0.005 0.000 2.897 44 T HA -0.148 4.202 4.350 0.000 0.000 0.271 44 T C 1.652 176.341 174.700 -0.018 0.000 1.084 44 T CA 2.571 64.665 62.100 -0.008 0.000 1.123 44 T CB -0.979 67.887 68.868 -0.004 0.000 0.865 44 T HN 0.995 nan 8.240 nan 0.000 0.496 45 T N -1.371 113.174 114.554 -0.016 0.000 3.037 45 T HA 0.233 4.583 4.350 0.000 0.000 0.251 45 T C 1.864 176.542 174.700 -0.036 0.000 1.079 45 T CA 0.169 62.251 62.100 -0.031 0.000 1.067 45 T CB -0.436 68.420 68.868 -0.019 0.000 0.948 45 T HN 0.217 nan 8.240 nan 0.000 0.496 46 V N 1.651 121.552 119.914 -0.021 0.000 2.594 46 V HA -0.125 3.995 4.120 0.000 0.000 0.253 46 V C 2.639 178.712 176.094 -0.034 0.000 1.069 46 V CA 1.917 64.204 62.300 -0.021 0.000 1.082 46 V CB -0.691 31.123 31.823 -0.014 0.000 0.680 46 V HN 0.512 nan 8.190 nan 0.000 0.469 47 E N 0.361 120.539 120.200 -0.037 0.000 2.038 47 E HA -0.228 4.122 4.350 0.000 0.000 0.195 47 E C 2.335 178.887 176.600 -0.080 0.000 1.000 47 E CA 1.698 58.071 56.400 -0.045 0.000 0.803 47 E CB -0.494 29.184 29.700 -0.036 0.000 0.750 47 E HN 0.601 nan 8.360 nan 0.000 0.448 48 A N 1.091 123.846 122.820 -0.109 0.000 1.865 48 A HA -0.174 4.146 4.320 0.000 0.000 0.217 48 A C 2.402 179.863 177.584 -0.205 0.000 1.191 48 A CA 1.966 53.882 52.037 -0.201 0.000 0.623 48 A CB -1.051 17.827 19.000 -0.203 0.000 0.826 48 A HN 0.319 nan 8.150 nan 0.000 0.444 49 A N -1.511 121.245 122.820 -0.107 0.000 2.139 49 A HA -0.206 4.114 4.320 0.000 0.000 0.221 49 A C 2.265 179.831 177.584 -0.029 0.000 1.159 49 A CA 1.727 53.743 52.037 -0.034 0.000 0.662 49 A CB -1.263 17.735 19.000 -0.002 0.000 0.796 49 A HN 0.690 nan 8.150 nan 0.000 0.463 50 C N -1.348 117.916 119.300 -0.059 0.000 2.508 50 C HA -0.010 4.450 4.460 0.000 0.000 0.280 50 C C 2.805 177.765 174.990 -0.051 0.000 1.262 50 C CA 0.852 59.845 59.018 -0.042 0.000 1.706 50 C CB -0.943 26.774 27.740 -0.038 0.000 2.078 50 C HN 0.624 nan 8.230 nan 0.000 0.480 51 R N -0.077 120.347 120.500 -0.126 0.000 2.136 51 R HA -0.185 4.155 4.340 0.000 0.000 0.242 51 R C 2.062 178.301 176.300 -0.102 0.000 1.131 51 R CA 2.275 58.265 56.100 -0.184 0.000 0.937 51 R CB -1.712 28.265 30.300 -0.539 0.000 0.863 51 R HN 0.726 nan 8.270 nan 0.000 0.435 52 Y N 1.083 121.101 120.300 -0.469 0.000 2.030 52 Y HA -0.207 4.343 4.550 0.001 0.000 0.274 52 Y C 2.479 178.365 175.900 -0.022 0.000 1.153 52 Y CA 1.347 59.251 58.100 -0.327 0.000 1.115 52 Y CB -0.963 37.281 38.460 -0.360 0.000 0.969 52 Y HN -0.003 nan 8.280 nan 0.000 0.488 53 I N -0.240 120.318 120.570 -0.020 0.000 2.069 53 I HA -0.424 3.746 4.170 0.000 0.000 0.237 53 I C 2.638 178.758 176.117 0.005 0.000 1.053 53 I CA 1.595 62.848 61.300 -0.080 0.000 1.311 53 I CB -0.389 37.578 38.000 -0.054 0.000 1.030 53 I HN 0.152 nan 8.210 nan 0.000 0.398 54 R N -0.175 120.346 120.500 0.035 0.000 2.140 54 R HA -0.285 4.056 4.340 0.000 0.000 0.250 54 R C 2.102 178.463 176.300 0.102 0.000 1.150 54 R CA 2.085 58.218 56.100 0.054 0.000 0.966 54 R CB -1.436 28.900 30.300 0.059 0.000 0.869 54 R HN 0.614 nan 8.270 nan 0.000 0.445 55 H N 0.178 119.295 119.070 0.078 0.000 2.265 55 H HA 0.032 4.588 4.556 0.000 0.000 0.305 55 H C 2.214 177.583 175.328 0.067 0.000 1.054 55 H CA 1.722 57.849 56.048 0.132 0.000 1.296 55 H CB -0.267 29.682 29.762 0.312 0.000 1.395 55 H HN 0.007 nan 8.280 nan 0.000 0.502 56 L N 0.642 122.084 121.223 0.364 0.000 2.232 56 L HA -0.383 3.957 4.340 0.000 0.000 0.219 56 L C 2.557 179.476 176.870 0.081 0.000 1.086 56 L CA 1.611 56.551 54.840 0.166 0.000 0.789 56 L CB -0.657 41.308 42.059 -0.157 0.000 0.890 56 L HN 0.587 nan 8.230 nan 0.000 0.441 57 Q N -0.166 119.656 119.800 0.037 0.000 1.895 57 Q HA -0.221 4.119 4.340 0.000 0.000 0.217 57 Q C 1.087 177.084 176.000 -0.005 0.000 1.003 57 Q CA 1.386 57.191 55.803 0.002 0.000 0.871 57 Q CB -0.235 28.499 28.738 -0.007 0.000 0.941 57 Q HN 0.518 nan 8.270 nan 0.000 0.421 58 Q N 1.862 121.641 119.800 -0.035 0.000 3.151 58 Q HA 0.056 4.396 4.340 0.000 0.000 0.277 58 Q C -0.940 175.029 176.000 -0.052 0.000 1.343 58 Q CA -0.074 55.698 55.803 -0.052 0.000 0.925 58 Q CB -0.784 27.907 28.738 -0.079 0.000 1.771 58 Q HN 0.216 nan 8.270 nan 0.000 0.514 59 N N -0.434 118.268 118.700 0.004 0.000 2.408 59 N HA 0.227 4.967 4.740 0.000 0.000 0.257 59 N C 0.736 176.262 175.510 0.027 0.000 1.064 59 N CA 0.404 53.480 53.050 0.044 0.000 0.952 59 N CB 0.529 39.065 38.487 0.082 0.000 1.093 59 N HN 0.540 nan 8.380 nan 0.000 0.490 60 G N 1.664 110.479 108.800 0.026 0.000 2.258 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 60 G C -0.037 174.865 174.900 0.004 0.000 1.006 60 G CA 0.038 45.148 45.100 0.018 0.000 0.620 60 G HN 0.610 nan 8.290 nan 0.000 0.511 61 S N 1.684 117.380 115.700 -0.007 0.000 2.626 61 S HA 0.461 4.932 4.470 0.000 0.000 0.303 61 S C 0.527 175.120 174.600 -0.012 0.000 1.256 61 S CA 1.027 59.219 58.200 -0.013 0.000 1.069 61 S CB 0.859 64.045 63.200 -0.023 0.000 0.807 61 S HN 1.641 nan 8.310 nan 0.000 0.500 62 T N 0.000 114.549 114.554 -0.008 0.000 3.816 62 T HA 0.000 4.350 4.350 0.000 0.000 0.228 62 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 62 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658