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 1df5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARSGGRGG WMEWDREINN DATA SEQUENCE YTSLIHSLIE ESQNQQEK 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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 2.104 110.904 108.800 -0.000 0.000 1.950 2 G HA2 0.483 4.443 3.960 -0.000 0.000 0.231 2 G HA3 0.483 4.443 3.960 -0.000 0.000 0.231 2 G C -0.949 173.951 174.900 -0.000 0.000 1.685 2 G CA -0.642 44.458 45.100 -0.000 0.000 0.922 2 G HN 1.298 nan 8.290 nan 0.000 0.717 3 I N -0.177 120.392 120.570 -0.001 0.000 8.155 3 I HA -0.256 3.914 4.170 -0.000 0.000 0.126 3 I C 1.275 177.391 176.117 -0.001 0.000 1.850 3 I CA 1.172 62.471 61.300 -0.001 0.000 2.041 3 I CB -1.045 36.955 38.000 -0.001 0.000 3.776 3 I HN 1.341 nan 8.210 nan 0.000 0.170 4 V N 0.988 120.901 119.914 -0.001 0.000 3.350 4 V HA 0.116 4.236 4.120 -0.000 0.000 0.246 4 V C 1.486 177.579 176.094 -0.002 0.000 1.363 4 V CA 0.636 62.935 62.300 -0.001 0.000 1.162 4 V CB 0.233 32.055 31.823 -0.001 0.000 0.947 4 V HN 0.767 nan 8.190 nan 0.000 0.454 5 Q N 1.859 121.658 119.800 -0.002 0.000 2.079 5 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 5 Q C 2.243 178.241 176.000 -0.004 0.000 0.974 5 Q CA 2.644 58.445 55.803 -0.003 0.000 0.840 5 Q CB -0.564 28.172 28.738 -0.003 0.000 0.898 5 Q HN 0.820 nan 8.270 nan 0.000 0.430 6 Q N -0.273 119.525 119.800 -0.003 0.000 2.224 6 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 6 Q C 1.853 177.851 176.000 -0.004 0.000 0.970 6 Q CA 1.726 57.527 55.803 -0.004 0.000 0.865 6 Q CB -0.085 28.652 28.738 -0.003 0.000 0.922 6 Q HN 0.542 nan 8.270 nan 0.000 0.445 7 Q N -0.526 119.273 119.800 -0.003 0.000 2.245 7 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 7 Q C 1.667 177.665 176.000 -0.004 0.000 0.955 7 Q CA 1.043 56.844 55.803 -0.003 0.000 0.870 7 Q CB 0.020 28.757 28.738 -0.002 0.000 0.945 7 Q HN 0.552 nan 8.270 nan 0.000 0.461 8 N N 0.284 118.981 118.700 -0.004 0.000 2.376 8 N HA -0.105 4.635 4.740 -0.000 0.000 0.177 8 N C 0.961 176.466 175.510 -0.008 0.000 1.024 8 N CA 0.771 53.818 53.050 -0.005 0.000 0.893 8 N CB 0.118 38.603 38.487 -0.004 0.000 0.980 8 N HN 0.128 nan 8.380 nan 0.000 0.439 9 N N 0.486 119.181 118.700 -0.008 0.000 2.354 9 N HA -0.000 4.740 4.740 -0.000 0.000 0.179 9 N C 1.401 176.904 175.510 -0.013 0.000 1.021 9 N CA 0.326 53.370 53.050 -0.011 0.000 0.887 9 N CB -0.089 38.393 38.487 -0.009 0.000 0.974 9 N HN 0.185 nan 8.380 nan 0.000 0.437 10 L N 0.050 121.267 121.223 -0.011 0.000 2.127 10 L HA 0.076 4.416 4.340 -0.000 0.000 0.203 10 L C 1.981 178.843 176.870 -0.014 0.000 1.080 10 L CA 0.726 55.560 54.840 -0.011 0.000 0.768 10 L CB -0.855 41.199 42.059 -0.007 0.000 0.924 10 L HN 0.116 nan 8.230 nan 0.000 0.444 11 L N -0.694 120.522 121.223 -0.011 0.000 2.056 11 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 11 L C 2.601 179.458 176.870 -0.022 0.000 1.078 11 L CA 1.592 56.425 54.840 -0.011 0.000 0.749 11 L CB -0.478 41.578 42.059 -0.005 0.000 0.901 11 L HN 0.137 nan 8.230 nan 0.000 0.433 12 R N -0.609 119.876 120.500 -0.025 0.000 2.193 12 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 12 R C 2.020 178.284 176.300 -0.058 0.000 1.110 12 R CA 1.006 57.082 56.100 -0.039 0.000 0.988 12 R CB -0.375 29.908 30.300 -0.029 0.000 0.871 12 R HN 0.562 nan 8.270 nan 0.000 0.458 13 A N 0.926 123.719 122.820 -0.045 0.000 1.878 13 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 13 A C 2.095 179.644 177.584 -0.059 0.000 1.192 13 A CA 0.473 52.480 52.037 -0.049 0.000 0.619 13 A CB -0.241 18.741 19.000 -0.030 0.000 0.837 13 A HN 0.107 nan 8.150 nan 0.000 0.446 14 I N -0.330 120.214 120.570 -0.043 0.000 2.163 14 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 14 I C 2.631 178.712 176.117 -0.060 0.000 1.085 14 I CA 1.803 63.082 61.300 -0.036 0.000 1.347 14 I CB -0.330 37.660 38.000 -0.016 0.000 1.044 14 I HN 0.500 nan 8.210 nan 0.000 0.408 15 E N 0.766 120.916 120.200 -0.084 0.000 2.023 15 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 15 E C 2.276 178.618 176.600 -0.430 0.000 1.003 15 E CA 1.611 57.917 56.400 -0.155 0.000 0.809 15 E CB -0.107 29.515 29.700 -0.130 0.000 0.755 15 E HN 0.508 nan 8.360 nan 0.000 0.449 16 A N 0.794 123.386 122.820 -0.379 0.000 1.940 16 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 16 A C 2.025 179.483 177.584 -0.210 0.000 1.176 16 A CA 1.649 53.452 52.037 -0.390 0.000 0.631 16 A CB -0.545 18.349 19.000 -0.178 0.000 0.814 16 A HN 0.304 nan 8.150 nan 0.000 0.446 17 Q N -1.599 118.131 119.800 -0.117 0.000 2.167 17 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 17 Q C 2.311 178.310 176.000 -0.001 0.000 0.970 17 Q CA 1.460 57.239 55.803 -0.040 0.000 0.855 17 Q CB -0.089 28.632 28.738 -0.029 0.000 0.911 17 Q HN 0.683 nan 8.270 nan 0.000 0.438 18 Q N -0.186 119.613 119.800 -0.002 0.000 2.084 18 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 18 Q C 1.536 177.675 176.000 0.231 0.000 0.978 18 Q CA 1.738 57.600 55.803 0.098 0.000 0.844 18 Q CB -0.113 28.715 28.738 0.151 0.000 0.898 18 Q HN 0.495 nan 8.270 nan 0.000 0.426 19 H N -0.729 118.367 119.070 0.043 0.000 2.326 19 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 19 H C 1.732 177.074 175.328 0.024 0.000 1.081 19 H CA 1.151 57.221 56.048 0.037 0.000 1.334 19 H CB -0.590 29.186 29.762 0.023 0.000 1.385 19 H HN 0.152 nan 8.280 nan 0.000 0.504 20 L N 0.505 121.816 121.223 0.146 0.000 2.013 20 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 20 L C 2.450 179.365 176.870 0.076 0.000 1.073 20 L CA 1.330 56.220 54.840 0.083 0.000 0.753 20 L CB -1.178 40.909 42.059 0.047 0.000 0.890 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 L N -1.505 119.759 121.223 0.067 0.000 2.046 21 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 21 L C 2.544 179.451 176.870 0.062 0.000 1.077 21 L CA 1.221 56.091 54.840 0.049 0.000 0.747 21 L CB -0.357 41.715 42.059 0.021 0.000 0.896 21 L HN 0.335 nan 8.230 nan 0.000 0.432 22 Q N -0.575 119.270 119.800 0.075 0.000 2.226 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 22 Q C 2.266 178.336 176.000 0.117 0.000 0.975 22 Q CA 1.115 56.965 55.803 0.080 0.000 0.866 22 Q CB 0.017 28.799 28.738 0.073 0.000 0.915 22 Q HN 0.510 nan 8.270 nan 0.000 0.440 23 L N -0.377 120.910 121.223 0.106 0.000 2.131 23 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 23 L C 2.471 179.469 176.870 0.214 0.000 1.087 23 L CA 1.418 56.335 54.840 0.128 0.000 0.767 23 L CB -0.486 41.613 42.059 0.065 0.000 0.917 23 L HN 0.412 nan 8.230 nan 0.000 0.441 24 T N -3.296 111.348 114.554 0.150 0.000 2.737 24 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 24 T C 1.828 176.622 174.700 0.156 0.000 1.038 24 T CA 1.053 63.237 62.100 0.140 0.000 1.144 24 T CB -0.813 68.110 68.868 0.092 0.000 0.866 24 T HN 0.049 nan 8.240 nan 0.000 0.434 25 V N 0.237 120.236 119.914 0.142 0.000 2.392 25 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 25 V C 2.197 178.395 176.094 0.173 0.000 1.059 25 V CA 1.897 64.280 62.300 0.139 0.000 1.051 25 V CB -0.951 30.895 31.823 0.039 0.000 0.658 25 V HN 0.708 nan 8.190 nan 0.000 0.455 26 W N 1.256 122.576 121.300 0.032 0.000 2.379 26 W HA -0.048 4.612 4.660 -0.000 0.000 0.307 26 W C 2.351 178.880 176.519 0.016 0.000 1.200 26 W CA 1.782 59.141 57.345 0.024 0.000 1.297 26 W CB -0.729 28.739 29.460 0.013 0.000 1.140 26 W HN 0.225 nan 8.180 nan 0.000 0.507 27 G N 0.859 109.805 108.800 0.243 0.000 2.442 27 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 27 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 27 G C 1.482 176.279 174.900 -0.172 0.000 1.141 27 G CA 1.459 46.565 45.100 0.011 0.000 0.763 27 G HN 0.380 nan 8.290 nan 0.000 0.554 28 I N -0.057 120.466 120.570 -0.079 0.000 2.233 28 I HA -0.089 4.080 4.170 -0.000 0.000 0.243 28 I C 2.804 178.763 176.117 -0.262 0.000 1.093 28 I CA 1.128 62.351 61.300 -0.128 0.000 1.380 28 I CB -0.201 37.806 38.000 0.012 0.000 1.067 28 I HN 0.080 nan 8.210 nan 0.000 0.413 29 K N 0.607 120.878 120.400 -0.215 0.000 2.020 29 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 29 K C 2.188 178.559 176.600 -0.381 0.000 1.050 29 K CA 1.949 58.068 56.287 -0.280 0.000 0.929 29 K CB -0.298 32.107 32.500 -0.158 0.000 0.714 29 K HN 0.295 nan 8.250 nan 0.000 0.443 30 Q N 0.812 120.286 119.800 -0.542 0.000 2.152 30 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 30 Q C 2.008 177.801 176.000 -0.346 0.000 0.985 30 Q CA 1.475 56.958 55.803 -0.533 0.000 0.863 30 Q CB -0.117 28.080 28.738 -0.903 0.000 0.904 30 Q HN 0.357 nan 8.270 nan 0.000 0.422 31 L N 0.191 121.221 121.223 -0.322 0.000 2.141 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 31 L C 2.576 179.318 176.870 -0.214 0.000 1.094 31 L CA 1.284 55.989 54.840 -0.226 0.000 0.763 31 L CB -0.205 41.736 42.059 -0.197 0.000 0.908 31 L HN 0.381 nan 8.230 nan 0.000 0.437 32 Q N -0.603 119.021 119.800 -0.294 0.000 2.049 32 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 32 Q C 2.421 178.335 176.000 -0.143 0.000 0.971 32 Q CA 1.394 57.022 55.803 -0.292 0.000 0.833 32 Q CB -0.268 28.101 28.738 -0.615 0.000 0.896 32 Q HN 0.523 nan 8.270 nan 0.000 0.434 33 A N 1.102 123.826 122.820 -0.160 0.000 2.032 33 A HA -0.259 4.060 4.320 -0.000 0.000 0.221 33 A C 1.962 179.511 177.584 -0.058 0.000 1.165 33 A CA 1.541 53.528 52.037 -0.084 0.000 0.645 33 A CB -0.402 18.532 19.000 -0.110 0.000 0.807 33 A HN 0.129 nan 8.150 nan 0.000 0.453 34 R N 0.458 120.909 120.500 -0.082 0.000 2.103 34 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 34 R C 2.722 179.005 176.300 -0.027 0.000 1.142 34 R CA 1.826 57.892 56.100 -0.056 0.000 0.960 34 R CB -0.652 29.607 30.300 -0.068 0.000 0.858 34 R HN 0.762 nan 8.270 nan 0.000 0.439 35 S N -1.514 114.177 115.700 -0.015 0.000 2.336 35 S HA 0.023 4.493 4.470 -0.000 0.000 0.214 35 S C 0.915 175.523 174.600 0.014 0.000 1.032 35 S CA 0.955 59.159 58.200 0.007 0.000 1.001 35 S CB -0.090 63.128 63.200 0.030 0.000 0.953 35 S HN 0.395 nan 8.310 nan 0.000 0.430 36 G N -0.613 108.206 108.800 0.030 0.000 2.667 36 G HA2 0.540 4.500 3.960 -0.000 0.000 0.244 36 G HA3 0.540 4.500 3.960 -0.000 0.000 0.244 36 G C 0.173 175.104 174.900 0.051 0.000 3.242 36 G CA -0.104 45.013 45.100 0.030 0.000 0.634 36 G HN 1.536 nan 8.290 nan 0.000 0.410 37 G N 0.660 109.493 108.800 0.056 0.000 2.750 37 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 37 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 37 G C -0.071 174.929 174.900 0.167 0.000 1.395 37 G CA -0.275 44.874 45.100 0.082 0.000 0.918 37 G HN 1.191 nan 8.290 nan 0.000 0.594 38 R N 1.451 122.079 120.500 0.213 0.000 2.816 38 R HA 0.437 4.777 4.340 -0.000 0.000 0.382 38 R C 1.951 178.505 176.300 0.422 0.000 1.140 38 R CA 0.426 56.809 56.100 0.471 0.000 1.050 38 R CB 0.506 30.971 30.300 0.274 0.000 1.396 38 R HN 0.863 nan 8.270 nan 0.000 0.583 39 G N -0.450 108.450 108.800 0.167 0.000 2.534 39 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 39 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 39 G C 1.213 176.086 174.900 -0.045 0.000 1.128 39 G CA 0.525 45.667 45.100 0.069 0.000 0.784 39 G HN 0.464 nan 8.290 nan 0.000 0.542 40 G N -0.209 108.423 108.800 -0.279 0.000 2.712 40 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 40 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 40 G C 0.976 175.563 174.900 -0.521 0.000 1.142 40 G CA -0.023 44.771 45.100 -0.511 0.000 0.789 40 G HN 0.508 nan 8.290 nan 0.000 0.535 41 W N 0.471 121.791 121.300 0.034 0.000 3.239 41 W HA 0.375 5.035 4.660 -0.000 0.000 0.368 41 W C 2.022 178.656 176.519 0.193 0.000 1.154 41 W CA -0.779 56.635 57.345 0.115 0.000 1.860 41 W CB -0.500 29.021 29.460 0.101 0.000 1.094 41 W HN -0.010 nan 8.180 nan 0.000 0.643 42 M N 0.298 120.057 119.600 0.265 0.000 2.089 42 M HA -0.244 4.236 4.480 -0.000 0.000 0.257 42 M C 1.616 178.040 176.300 0.207 0.000 1.071 42 M CA 1.770 57.193 55.300 0.205 0.000 1.096 42 M CB -0.958 31.712 32.600 0.118 0.000 1.330 42 M HN 0.011 nan 8.290 nan 0.000 0.403 43 E N -0.567 119.749 120.200 0.193 0.000 2.204 43 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 43 E C 1.613 178.364 176.600 0.252 0.000 0.990 43 E CA 1.088 57.595 56.400 0.178 0.000 0.821 43 E CB -0.345 29.439 29.700 0.140 0.000 0.750 43 E HN 0.712 nan 8.360 nan 0.000 0.477 44 W N 2.080 123.471 121.300 0.151 0.000 2.443 44 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 44 W C 1.476 178.068 176.519 0.122 0.000 1.202 44 W CA 1.224 58.665 57.345 0.160 0.000 1.312 44 W CB 0.019 29.641 29.460 0.270 0.000 1.120 44 W HN -0.063 nan 8.180 nan 0.000 0.536 45 D N -0.099 120.480 120.400 0.298 0.000 2.097 45 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 45 D C 2.115 178.423 176.300 0.014 0.000 0.989 45 D CA 1.603 55.664 54.000 0.102 0.000 0.827 45 D CB -0.491 40.427 40.800 0.197 0.000 0.966 45 D HN 0.187 nan 8.370 nan 0.000 0.456 46 R N 0.366 120.909 120.500 0.071 0.000 2.120 46 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 46 R C 2.127 178.449 176.300 0.038 0.000 1.123 46 R CA 0.942 57.072 56.100 0.051 0.000 0.975 46 R CB -0.080 30.261 30.300 0.069 0.000 0.866 46 R HN 0.088 nan 8.270 nan 0.000 0.446 47 E N 0.497 120.717 120.200 0.032 0.000 2.072 47 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 47 E C 1.682 178.313 176.600 0.051 0.000 0.985 47 E CA 0.959 57.403 56.400 0.072 0.000 0.801 47 E CB 0.061 29.766 29.700 0.008 0.000 0.750 47 E HN 0.116 nan 8.360 nan 0.000 0.452 48 I N 0.989 121.460 120.570 -0.165 0.000 2.113 48 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 48 I C 1.801 177.884 176.117 -0.056 0.000 1.070 48 I CA 1.540 62.715 61.300 -0.208 0.000 1.332 48 I CB -1.546 36.221 38.000 -0.387 0.000 1.044 48 I HN 0.233 nan 8.210 nan 0.000 0.402 49 N N 0.974 119.648 118.700 -0.044 0.000 2.094 49 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 49 N C 1.722 177.225 175.510 -0.011 0.000 1.023 49 N CA 1.312 54.354 53.050 -0.014 0.000 0.857 49 N CB -0.246 38.242 38.487 0.002 0.000 1.013 49 N HN 0.420 nan 8.380 nan 0.000 0.426 50 N N 0.070 118.770 118.700 0.000 0.000 2.036 50 N HA -0.179 4.561 4.740 -0.000 0.000 0.195 50 N C 1.376 176.779 175.510 -0.178 0.000 1.037 50 N CA 1.498 54.499 53.050 -0.082 0.000 0.855 50 N CB -0.159 38.274 38.487 -0.090 0.000 1.033 50 N HN 0.326 nan 8.380 nan 0.000 0.423 51 Y N 1.039 121.287 120.300 -0.087 0.000 2.286 51 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 51 Y C 2.761 178.584 175.900 -0.127 0.000 1.124 51 Y CA 0.958 59.002 58.100 -0.093 0.000 1.178 51 Y CB -0.696 37.706 38.460 -0.096 0.000 1.010 51 Y HN 0.048 nan 8.280 nan 0.000 0.536 52 T N -1.243 113.300 114.554 -0.018 0.000 2.746 52 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 52 T C 2.175 176.715 174.700 -0.267 0.000 1.039 52 T CA 1.622 63.605 62.100 -0.195 0.000 1.142 52 T CB -0.571 68.190 68.868 -0.177 0.000 0.866 52 T HN 0.348 nan 8.240 nan 0.000 0.444 53 S N 1.035 116.672 115.700 -0.105 0.000 2.383 53 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 53 S C 2.012 176.592 174.600 -0.032 0.000 1.026 53 S CA 0.863 59.049 58.200 -0.023 0.000 0.981 53 S CB -0.406 62.788 63.200 -0.011 0.000 0.818 53 S HN 0.378 nan 8.310 nan 0.000 0.472 54 L N 1.118 122.291 121.223 -0.083 0.000 2.109 54 L HA 0.241 4.581 4.340 -0.000 0.000 0.207 54 L C 1.935 178.781 176.870 -0.039 0.000 1.086 54 L CA 1.563 56.357 54.840 -0.077 0.000 0.760 54 L CB -0.521 41.449 42.059 -0.148 0.000 0.910 54 L HN 0.392 nan 8.230 nan 0.000 0.437 55 I N -0.923 119.612 120.570 -0.058 0.000 2.286 55 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 55 I C 2.327 178.455 176.117 0.018 0.000 1.104 55 I CA 1.330 62.606 61.300 -0.039 0.000 1.397 55 I CB -0.487 37.467 38.000 -0.077 0.000 1.072 55 I HN 0.350 nan 8.210 nan 0.000 0.417 56 H N -0.306 118.776 119.070 0.021 0.000 2.319 56 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 56 H C 2.580 177.915 175.328 0.012 0.000 1.092 56 H CA 1.712 57.774 56.048 0.023 0.000 1.302 56 H CB 0.003 29.777 29.762 0.019 0.000 1.373 56 H HN 0.303 nan 8.280 nan 0.000 0.497 57 S N 0.428 116.209 115.700 0.136 0.000 2.402 57 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 57 S C 2.125 176.751 174.600 0.043 0.000 1.021 57 S CA 0.733 58.973 58.200 0.067 0.000 0.974 57 S CB -0.313 62.910 63.200 0.037 0.000 0.800 57 S HN 0.368 nan 8.310 nan 0.000 0.484 58 L N 0.290 121.534 121.223 0.036 0.000 2.141 58 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 58 L C 2.420 179.308 176.870 0.030 0.000 1.094 58 L CA 1.134 55.988 54.840 0.023 0.000 0.763 58 L CB -0.297 41.770 42.059 0.014 0.000 0.908 58 L HN 0.400 nan 8.230 nan 0.000 0.437 59 I N -0.106 120.494 120.570 0.050 0.000 2.286 59 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 59 I C 2.522 178.662 176.117 0.040 0.000 1.104 59 I CA 1.408 62.737 61.300 0.049 0.000 1.397 59 I CB -0.103 37.945 38.000 0.081 0.000 1.072 59 I HN 0.344 nan 8.210 nan 0.000 0.417 60 E N 0.909 121.135 120.200 0.044 0.000 2.106 60 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 60 E C 1.813 178.424 176.600 0.018 0.000 0.984 60 E CA 1.299 57.715 56.400 0.027 0.000 0.806 60 E CB -0.223 29.492 29.700 0.025 0.000 0.750 60 E HN 0.284 nan 8.360 nan 0.000 0.458 61 E N 0.288 120.499 120.200 0.018 0.000 2.427 61 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 61 E C 1.690 178.296 176.600 0.010 0.000 1.028 61 E CA 0.895 57.302 56.400 0.011 0.000 0.864 61 E CB 0.177 29.883 29.700 0.010 0.000 0.813 61 E HN 0.389 nan 8.360 nan 0.000 0.514 62 S N -1.089 114.618 115.700 0.012 0.000 2.470 62 S HA -0.004 4.466 4.470 -0.000 0.000 0.222 62 S C 1.725 176.329 174.600 0.008 0.000 1.024 62 S CA 0.231 58.436 58.200 0.010 0.000 0.931 62 S CB 0.122 63.329 63.200 0.011 0.000 0.791 62 S HN 0.127 nan 8.310 nan 0.000 0.513 63 Q N 1.922 121.728 119.800 0.009 0.000 2.061 63 Q HA 0.092 4.432 4.340 -0.000 0.000 0.195 63 Q C 1.907 177.909 176.000 0.005 0.000 0.967 63 Q CA 1.587 57.394 55.803 0.007 0.000 0.829 63 Q CB -0.178 28.565 28.738 0.009 0.000 0.900 63 Q HN 0.892 nan 8.270 nan 0.000 0.450 64 N N -0.369 118.334 118.700 0.005 0.000 2.461 64 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 64 N C -0.268 175.243 175.510 0.002 0.000 1.134 64 N CA 0.193 53.245 53.050 0.003 0.000 0.878 64 N CB 0.309 38.797 38.487 0.002 0.000 0.972 64 N HN 0.095 nan 8.380 nan 0.000 0.456 65 Q N 0.926 120.728 119.800 0.003 0.000 2.798 65 Q HA 0.136 4.476 4.340 -0.000 0.000 0.250 65 Q C -0.520 175.481 176.000 0.002 0.000 1.006 65 Q CA -0.105 55.699 55.803 0.002 0.000 0.759 65 Q CB 1.507 30.246 28.738 0.003 0.000 1.201 65 Q HN 0.549 nan 8.270 nan 0.000 0.486 66 Q N -1.766 118.035 119.800 0.001 0.000 1.392 66 Q HA 0.038 4.378 4.340 -0.000 0.000 0.141 66 Q C -0.706 175.295 176.000 0.001 0.000 0.677 66 Q CA 0.006 55.810 55.803 0.001 0.000 0.649 66 Q CB -0.337 28.401 28.738 0.001 0.000 1.133 66 Q HN 0.282 nan 8.270 nan 0.000 0.340 67 E N 2.661 122.861 120.200 0.000 0.000 2.271 67 E HA 0.161 4.511 4.350 -0.000 0.000 0.255 67 E C -0.503 176.097 176.600 -0.000 0.000 1.177 67 E CA 0.370 56.770 56.400 0.000 0.000 0.946 67 E CB 0.390 30.090 29.700 -0.000 0.000 1.009 67 E HN 0.157 nan 8.360 nan 0.000 0.451 68 K N 0.000 120.400 120.400 -0.000 0.000 0.000 68 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 68 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 68 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 68 K HN 0.000 nan 8.250 nan 0.000 0.000