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 3lt6_1_B DATA FIRST_RESID -4 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKXHQLENRL DKLEKRLLKL DATA SEQUENCE LASSAALNSL F 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.330 175.328 0.004 0.000 0.993 -4 H CA 0.000 56.050 56.048 0.003 0.000 1.023 -4 H CB 0.000 29.764 29.762 0.003 0.000 1.292 -3 T N 1.485 116.147 114.554 0.181 0.000 2.685 -3 T HA -0.194 4.157 4.350 0.001 0.000 0.268 -3 T C 2.047 176.782 174.700 0.059 0.000 1.034 -3 T CA 2.008 64.156 62.100 0.081 0.000 1.149 -3 T CB -0.034 68.863 68.868 0.048 0.000 0.860 -3 T HN 0.295 nan 8.240 nan 0.000 0.449 -2 L N 1.127 122.385 121.223 0.058 0.000 2.027 -2 L HA 0.059 4.400 4.340 0.001 0.000 0.206 -2 L C 2.351 179.254 176.870 0.055 0.000 1.074 -2 L CA 1.854 56.718 54.840 0.040 0.000 0.745 -2 L CB -0.602 41.468 42.059 0.018 0.000 0.898 -2 L HN 0.075 nan 8.230 nan 0.000 0.433 -1 K N -1.361 119.085 120.400 0.076 0.000 2.063 -1 K HA -0.177 4.143 4.320 0.001 0.000 0.208 -1 K C 1.849 178.485 176.600 0.061 0.000 1.048 -1 K CA 2.032 58.358 56.287 0.065 0.000 0.928 -1 K CB -0.167 32.375 32.500 0.069 0.000 0.713 -1 K HN 0.442 nan 8.250 nan 0.000 0.442 0 T N 0.601 115.192 114.554 0.061 0.000 2.737 0 T HA -0.105 4.246 4.350 0.001 0.000 0.265 0 T C 1.866 176.614 174.700 0.079 0.000 1.038 0 T CA 1.255 63.392 62.100 0.060 0.000 1.144 0 T CB -0.267 68.626 68.868 0.042 0.000 0.866 0 T HN 0.368 nan 8.240 nan 0.000 0.434 1 A N 2.126 124.983 122.820 0.062 0.000 1.908 1 A HA -0.170 4.151 4.320 0.001 0.000 0.218 1 A C 2.136 179.790 177.584 0.116 0.000 1.181 1 A CA 1.878 53.960 52.037 0.075 0.000 0.627 1 A CB -0.855 18.170 19.000 0.041 0.000 0.818 1 A HN 0.635 nan 8.150 nan 0.000 0.445 2 N N -0.604 118.145 118.700 0.082 0.000 2.216 2 N HA -0.075 4.666 4.740 0.001 0.000 0.183 2 N C 1.937 177.488 175.510 0.068 0.000 1.017 2 N CA 1.027 54.117 53.050 0.067 0.000 0.861 2 N CB -0.093 38.422 38.487 0.045 0.000 0.986 2 N HN 0.388 nan 8.380 nan 0.000 0.428 3 S N 0.323 116.069 115.700 0.075 0.000 2.356 3 S HA -0.171 4.300 4.470 0.001 0.000 0.223 3 S C 1.677 176.325 174.600 0.079 0.000 1.032 3 S CA 0.904 59.142 58.200 0.064 0.000 1.005 3 S CB -0.387 62.852 63.200 0.065 0.000 0.867 3 S HN 0.387 nan 8.310 nan 0.000 0.449 4 Y N 2.440 122.743 120.300 0.006 0.000 2.081 4 Y HA -0.256 4.295 4.550 0.001 0.000 0.280 4 Y C 2.626 178.527 175.900 0.003 0.000 1.163 4 Y CA 2.176 60.279 58.100 0.004 0.000 1.135 4 Y CB -1.014 37.449 38.460 0.005 0.000 0.970 4 Y HN 0.200 nan 8.280 nan 0.000 0.498 5 T N 0.341 114.963 114.554 0.113 0.000 2.699 5 T HA -0.216 4.135 4.350 0.001 0.000 0.268 5 T C 1.356 176.014 174.700 -0.070 0.000 1.036 5 T CA 1.664 63.769 62.100 0.008 0.000 1.147 5 T CB -0.400 68.504 68.868 0.059 0.000 0.862 5 T HN 0.435 nan 8.240 nan 0.000 0.446 6 D N 0.619 120.992 120.400 -0.045 0.000 2.117 6 D HA -0.038 4.603 4.640 0.001 0.000 0.198 6 D C 2.320 178.569 176.300 -0.084 0.000 0.982 6 D CA 0.677 54.648 54.000 -0.048 0.000 0.828 6 D CB -0.505 40.281 40.800 -0.023 0.000 0.967 6 D HN 0.236 nan 8.370 nan 0.000 0.464 7 V N 1.246 121.087 119.914 -0.122 0.000 2.307 7 V HA -0.214 3.907 4.120 0.001 0.000 0.245 7 V C 2.517 178.495 176.094 -0.195 0.000 1.045 7 V CA 1.927 64.140 62.300 -0.145 0.000 1.024 7 V CB -0.892 30.842 31.823 -0.149 0.000 0.651 7 V HN 0.216 nan 8.190 nan 0.000 0.449 8 T N 0.001 114.364 114.554 -0.317 0.000 2.746 8 T HA -0.170 4.181 4.350 0.001 0.000 0.267 8 T C 1.950 176.561 174.700 -0.149 0.000 1.039 8 T CA 1.662 63.585 62.100 -0.295 0.000 1.142 8 T CB -0.298 68.284 68.868 -0.477 0.000 0.866 8 T HN 0.271 nan 8.240 nan 0.000 0.444 9 V N 1.119 120.964 119.914 -0.115 0.000 2.358 9 V HA -0.153 3.968 4.120 0.001 0.000 0.246 9 V C 2.753 178.812 176.094 -0.058 0.000 1.047 9 V CA 1.867 64.126 62.300 -0.068 0.000 1.035 9 V CB -0.752 31.042 31.823 -0.049 0.000 0.658 9 V HN 0.481 nan 8.190 nan 0.000 0.452 10 S N 0.246 115.909 115.700 -0.062 0.000 2.370 10 S HA -0.222 4.249 4.470 0.001 0.000 0.226 10 S C 1.934 176.506 174.600 -0.046 0.000 1.033 10 S CA 1.815 59.987 58.200 -0.048 0.000 1.011 10 S CB -0.442 62.731 63.200 -0.045 0.000 0.852 10 S HN 0.643 nan 8.310 nan 0.000 0.457 11 N N 0.943 119.608 118.700 -0.059 0.000 2.166 11 N HA -0.044 4.697 4.740 0.001 0.000 0.186 11 N C 1.937 177.422 175.510 -0.042 0.000 1.019 11 N CA 1.139 54.158 53.050 -0.051 0.000 0.856 11 N CB -0.830 37.619 38.487 -0.064 0.000 0.993 11 N HN 0.407 nan 8.380 nan 0.000 0.426 12 S N 0.193 115.864 115.700 -0.047 0.000 2.343 12 S HA -0.122 4.349 4.470 0.001 0.000 0.219 12 S C 1.859 176.440 174.600 -0.031 0.000 1.033 12 S CA 1.923 60.101 58.200 -0.038 0.000 1.014 12 S CB -0.550 62.627 63.200 -0.039 0.000 0.915 12 S HN 0.382 nan 8.310 nan 0.000 0.435 13 T N 2.502 117.038 114.554 -0.031 0.000 2.635 13 T HA -0.142 4.209 4.350 0.001 0.000 0.267 13 T C 1.837 176.523 174.700 -0.023 0.000 1.040 13 T CA 1.626 63.711 62.100 -0.026 0.000 1.156 13 T CB -0.407 68.447 68.868 -0.024 0.000 0.863 13 T HN 0.457 nan 8.240 nan 0.000 0.430 14 K N 0.808 121.195 120.400 -0.022 0.000 2.044 14 K HA -0.147 4.174 4.320 0.001 0.000 0.210 14 K C 2.460 179.050 176.600 -0.017 0.000 1.049 14 K CA 1.350 57.626 56.287 -0.018 0.000 0.927 14 K CB -0.185 32.304 32.500 -0.018 0.000 0.713 14 K HN 0.280 nan 8.250 nan 0.000 0.443 15 K N 0.583 120.971 120.400 -0.020 0.000 2.057 15 K HA -0.094 4.227 4.320 0.001 0.000 0.206 15 K C 2.119 178.706 176.600 -0.021 0.000 1.050 15 K CA 1.104 57.381 56.287 -0.017 0.000 0.935 15 K CB -0.044 32.445 32.500 -0.019 0.000 0.715 15 K HN 0.129 nan 8.250 nan 0.000 0.439 16 A N 1.062 123.868 122.820 -0.025 0.000 1.898 16 A HA -0.098 4.223 4.320 0.001 0.000 0.216 16 A C 2.037 179.603 177.584 -0.029 0.000 1.181 16 A CA 1.216 53.235 52.037 -0.031 0.000 0.620 16 A CB -0.458 18.522 19.000 -0.033 0.000 0.819 16 A HN 0.310 nan 8.150 nan 0.000 0.442 17 I N -1.007 119.550 120.570 -0.023 0.000 2.252 17 I HA -0.227 3.944 4.170 0.001 0.000 0.245 17 I C 2.670 178.777 176.117 -0.016 0.000 1.102 17 I CA 1.604 62.892 61.300 -0.019 0.000 1.385 17 I CB -0.230 37.762 38.000 -0.015 0.000 1.064 17 I HN 0.371 nan 8.210 nan 0.000 0.414 18 R N 1.140 121.632 120.500 -0.014 0.000 2.070 18 R HA -0.199 4.142 4.340 0.001 0.000 0.233 18 R C 2.153 178.444 176.300 -0.014 0.000 1.137 18 R CA 1.803 57.898 56.100 -0.009 0.000 0.945 18 R CB -0.147 30.151 30.300 -0.004 0.000 0.845 18 R HN 0.348 nan 8.270 nan 0.000 0.430 19 E N -0.221 119.968 120.200 -0.018 0.000 2.077 19 E HA -0.136 4.215 4.350 0.001 0.000 0.193 19 E C 2.093 178.676 176.600 -0.028 0.000 0.989 19 E CA 1.553 57.938 56.400 -0.024 0.000 0.800 19 E CB 0.033 29.718 29.700 -0.024 0.000 0.746 19 E HN 0.303 nan 8.360 nan 0.000 0.452 20 S N 1.166 116.846 115.700 -0.033 0.000 2.370 20 S HA -0.148 4.323 4.470 0.001 0.000 0.226 20 S C 1.670 176.278 174.600 0.013 0.000 1.033 20 S CA 1.173 59.358 58.200 -0.024 0.000 1.011 20 S CB -0.258 62.919 63.200 -0.038 0.000 0.852 20 S HN 0.238 nan 8.310 nan 0.000 0.457 21 N N 1.476 120.170 118.700 -0.010 0.000 2.188 21 N HA -0.054 4.687 4.740 0.001 0.000 0.184 21 N C 1.810 177.287 175.510 -0.055 0.000 1.018 21 N CA 0.900 53.940 53.050 -0.017 0.000 0.858 21 N CB -0.356 38.123 38.487 -0.013 0.000 0.989 21 N HN 0.540 nan 8.380 nan 0.000 0.426 22 Q N -0.808 118.942 119.800 -0.084 0.000 2.119 22 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 22 Q C 1.609 177.298 176.000 -0.518 0.000 0.972 22 Q CA 1.056 56.732 55.803 -0.212 0.000 0.847 22 Q CB -0.269 28.379 28.738 -0.150 0.000 0.903 22 Q HN 0.484 nan 8.270 nan 0.000 0.433 23 Y N 1.671 121.728 120.300 -0.406 0.000 2.097 23 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 23 Y C 2.408 178.165 175.900 -0.239 0.000 1.152 23 Y CA 2.046 59.934 58.100 -0.352 0.000 1.136 23 Y CB -0.354 37.993 38.460 -0.188 0.000 0.975 23 Y HN -0.014 nan 8.280 nan 0.000 0.498 24 T N 0.238 114.761 114.554 -0.052 0.000 2.720 24 T HA -0.191 4.160 4.350 0.001 0.000 0.268 24 T C 1.367 175.960 174.700 -0.178 0.000 1.037 24 T CA 1.613 63.674 62.100 -0.066 0.000 1.144 24 T CB -0.411 68.455 68.868 -0.005 0.000 0.864 24 T HN 0.380 nan 8.240 nan 0.000 0.444 25 D N 0.534 120.808 120.400 -0.209 0.000 2.117 25 D HA -0.079 4.562 4.640 0.001 0.000 0.197 25 D C 1.991 178.008 176.300 -0.471 0.000 0.987 25 D CA 1.169 54.963 54.000 -0.344 0.000 0.829 25 D CB -0.403 40.258 40.800 -0.231 0.000 0.961 25 D HN 0.643 nan 8.370 nan 0.000 0.460 26 H N 0.098 118.926 119.070 -0.403 0.000 2.353 26 H HA -0.017 4.540 4.556 0.001 0.000 0.300 26 H C 0.951 176.130 175.328 -0.248 0.000 1.090 26 H CA 0.368 56.249 56.048 -0.278 0.000 1.327 26 H CB 0.271 29.923 29.762 -0.184 0.000 1.383 26 H HN -0.054 nan 8.280 nan 0.000 0.508 30 Q N 1.021 120.879 119.800 0.096 0.000 2.084 30 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 30 Q C 1.998 178.012 176.000 0.024 0.000 0.978 30 Q CA 1.890 57.715 55.803 0.037 0.000 0.844 30 Q CB 0.163 28.905 28.738 0.007 0.000 0.898 30 Q HN 0.221 nan 8.270 nan 0.000 0.426 31 L N 1.152 122.388 121.223 0.022 0.000 2.027 31 L HA -0.157 4.184 4.340 0.001 0.000 0.206 31 L C 1.906 178.788 176.870 0.021 0.000 1.074 31 L CA 1.805 56.654 54.840 0.015 0.000 0.745 31 L CB -0.331 41.734 42.059 0.010 0.000 0.898 31 L HN 0.121 nan 8.230 nan 0.000 0.433 32 E N -0.384 119.837 120.200 0.036 0.000 2.086 32 E HA -0.276 4.075 4.350 0.001 0.000 0.200 32 E C 1.918 178.528 176.600 0.016 0.000 1.012 32 E CA 1.592 58.011 56.400 0.033 0.000 0.812 32 E CB -0.170 29.563 29.700 0.055 0.000 0.743 32 E HN 0.529 nan 8.360 nan 0.000 0.453 33 N N 0.460 119.169 118.700 0.015 0.000 2.094 33 N HA -0.172 4.569 4.740 0.001 0.000 0.191 33 N C 1.665 177.175 175.510 0.000 0.000 1.023 33 N CA 1.076 54.126 53.050 0.000 0.000 0.857 33 N CB -0.252 38.235 38.487 -0.001 0.000 1.013 33 N HN 0.136 nan 8.380 nan 0.000 0.426 34 R N -0.098 120.404 120.500 0.004 0.000 2.081 34 R HA -0.047 4.293 4.340 0.001 0.000 0.235 34 R C 1.925 178.226 176.300 0.002 0.000 1.131 34 R CA 0.714 56.816 56.100 0.002 0.000 0.960 34 R CB -0.424 29.878 30.300 0.003 0.000 0.856 34 R HN 0.125 nan 8.270 nan 0.000 0.436 35 L N 1.286 122.511 121.223 0.004 0.000 2.093 35 L HA -0.139 4.201 4.340 0.001 0.000 0.208 35 L C 1.406 178.277 176.870 0.002 0.000 1.085 35 L CA 1.828 56.671 54.840 0.004 0.000 0.755 35 L CB -0.516 41.547 42.059 0.007 0.000 0.904 35 L HN 0.053 nan 8.230 nan 0.000 0.435 36 D N -0.445 119.955 120.400 0.000 0.000 2.117 36 D HA -0.185 4.456 4.640 0.001 0.000 0.197 36 D C 2.191 178.489 176.300 -0.004 0.000 0.987 36 D CA 1.056 55.054 54.000 -0.003 0.000 0.829 36 D CB 0.087 40.882 40.800 -0.008 0.000 0.961 36 D HN 0.310 nan 8.370 nan 0.000 0.460 37 K N -0.007 120.390 120.400 -0.004 0.000 2.057 37 K HA -0.073 4.248 4.320 0.001 0.000 0.207 37 K C 2.276 178.874 176.600 -0.003 0.000 1.049 37 K CA 0.578 56.862 56.287 -0.004 0.000 0.931 37 K CB -0.138 32.360 32.500 -0.004 0.000 0.714 37 K HN 0.156 nan 8.250 nan 0.000 0.440 38 L N 0.562 121.784 121.223 -0.001 0.000 2.156 38 L HA -0.165 4.176 4.340 0.001 0.000 0.208 38 L C 2.469 179.338 176.870 -0.001 0.000 1.095 38 L CA 0.938 55.778 54.840 -0.001 0.000 0.770 38 L CB -0.223 41.837 42.059 0.000 0.000 0.914 38 L HN 0.215 nan 8.230 nan 0.000 0.439 39 E N 0.772 120.971 120.200 -0.001 0.000 2.038 39 E HA -0.305 4.046 4.350 0.001 0.000 0.195 39 E C 2.160 178.759 176.600 -0.002 0.000 1.000 39 E CA 1.689 58.088 56.400 -0.001 0.000 0.803 39 E CB -0.002 29.697 29.700 -0.001 0.000 0.750 39 E HN 0.189 nan 8.360 nan 0.000 0.448 40 K N 0.010 120.409 120.400 -0.003 0.000 2.063 40 K HA -0.181 4.140 4.320 0.001 0.000 0.208 40 K C 2.423 179.022 176.600 -0.003 0.000 1.048 40 K CA 1.583 57.868 56.287 -0.003 0.000 0.928 40 K CB -0.118 32.379 32.500 -0.005 0.000 0.713 40 K HN 0.024 nan 8.250 nan 0.000 0.442 41 R N 0.442 120.941 120.500 -0.002 0.000 2.070 41 R HA -0.093 4.247 4.340 0.001 0.000 0.233 41 R C 2.304 178.603 176.300 -0.002 0.000 1.137 41 R CA 1.419 57.517 56.100 -0.002 0.000 0.945 41 R CB -0.312 29.987 30.300 -0.002 0.000 0.845 41 R HN 0.169 nan 8.270 nan 0.000 0.430 42 L N 0.618 121.840 121.223 -0.001 0.000 1.990 42 L HA -0.269 4.072 4.340 0.001 0.000 0.213 42 L C 2.355 179.224 176.870 -0.001 0.000 1.072 42 L CA 1.184 56.023 54.840 -0.001 0.000 0.755 42 L CB -0.488 41.571 42.059 -0.000 0.000 0.889 42 L HN 0.238 nan 8.230 nan 0.000 0.432 43 L N -0.298 120.924 121.223 -0.001 0.000 2.081 43 L HA -0.260 4.080 4.340 0.001 0.000 0.212 43 L C 2.450 179.319 176.870 -0.002 0.000 1.080 43 L CA 1.823 56.662 54.840 -0.001 0.000 0.754 43 L CB -0.739 41.319 42.059 -0.002 0.000 0.893 43 L HN 0.166 nan 8.230 nan 0.000 0.433 44 K N -0.725 119.674 120.400 -0.002 0.000 2.025 44 K HA -0.095 4.226 4.320 0.001 0.000 0.207 44 K C 2.087 178.686 176.600 -0.001 0.000 1.049 44 K CA 1.110 57.396 56.287 -0.002 0.000 0.933 44 K CB -0.350 32.148 32.500 -0.002 0.000 0.714 44 K HN 0.187 nan 8.250 nan 0.000 0.438 45 L N 0.886 122.108 121.223 -0.001 0.000 2.083 45 L HA -0.181 4.160 4.340 0.001 0.000 0.209 45 L C 2.325 179.195 176.870 -0.001 0.000 1.083 45 L CA 0.973 55.812 54.840 -0.001 0.000 0.752 45 L CB -0.433 41.626 42.059 -0.001 0.000 0.899 45 L HN 0.165 nan 8.230 nan 0.000 0.433 46 L N -0.364 120.858 121.223 -0.001 0.000 2.046 46 L HA -0.203 4.138 4.340 0.001 0.000 0.208 46 L C 2.837 179.706 176.870 -0.001 0.000 1.077 46 L CA 1.330 56.170 54.840 -0.001 0.000 0.747 46 L CB -0.617 41.441 42.059 -0.001 0.000 0.896 46 L HN 0.236 nan 8.230 nan 0.000 0.432 47 A N -0.410 122.409 122.820 -0.001 0.000 1.969 47 A HA -0.175 4.146 4.320 0.001 0.000 0.218 47 A C 2.474 180.058 177.584 -0.001 0.000 1.169 47 A CA 1.752 53.788 52.037 -0.001 0.000 0.635 47 A CB -0.564 18.435 19.000 -0.001 0.000 0.810 47 A HN 0.518 nan 8.150 nan 0.000 0.445 48 S N 0.173 115.872 115.700 -0.001 0.000 2.436 48 S HA -0.111 4.360 4.470 0.001 0.000 0.228 48 S C 2.039 176.638 174.600 -0.001 0.000 1.014 48 S CA 1.322 59.522 58.200 -0.001 0.000 0.950 48 S CB -0.626 62.573 63.200 -0.001 0.000 0.784 48 S HN 0.816 nan 8.310 nan 0.000 0.504 49 S N 2.556 118.255 115.700 -0.001 0.000 2.377 49 S HA 0.231 4.702 4.470 0.001 0.000 0.223 49 S C 2.120 176.720 174.600 -0.001 0.000 1.030 49 S CA 0.556 58.756 58.200 -0.001 0.000 0.970 49 S CB -0.888 62.312 63.200 -0.000 0.000 0.830 49 S HN 0.705 nan 8.310 nan 0.000 0.473 50 A N 2.039 124.859 122.820 -0.001 0.000 1.969 50 A HA 0.358 4.679 4.320 0.001 0.000 0.218 50 A C 2.472 180.056 177.584 -0.001 0.000 1.169 50 A CA 1.583 53.620 52.037 -0.001 0.000 0.635 50 A CB -1.377 17.622 19.000 -0.001 0.000 0.810 50 A HN 0.814 nan 8.150 nan 0.000 0.445 51 A N -0.119 122.701 122.820 -0.001 0.000 1.845 51 A HA -0.053 4.268 4.320 0.001 0.000 0.215 51 A C 2.149 179.732 177.584 -0.001 0.000 1.195 51 A CA 1.413 53.450 52.037 -0.001 0.000 0.616 51 A CB -0.751 18.248 19.000 -0.001 0.000 0.832 51 A HN 0.442 nan 8.150 nan 0.000 0.443 52 L N -0.080 121.142 121.223 -0.001 0.000 2.051 52 L HA -0.281 4.060 4.340 0.001 0.000 0.214 52 L C 2.444 179.314 176.870 -0.000 0.000 1.076 52 L CA 1.697 56.536 54.840 -0.001 0.000 0.758 52 L CB -0.658 41.400 42.059 -0.001 0.000 0.890 52 L HN 0.513 nan 8.230 nan 0.000 0.433 53 N N -0.375 118.324 118.700 -0.000 0.000 2.069 53 N HA -0.179 4.562 4.740 0.001 0.000 0.191 53 N C 1.997 177.507 175.510 -0.000 0.000 1.031 53 N CA 1.907 54.957 53.050 -0.000 0.000 0.852 53 N CB -0.208 38.278 38.487 -0.000 0.000 1.018 53 N HN 0.435 nan 8.380 nan 0.000 0.423 54 S N 1.118 116.818 115.700 -0.000 0.000 2.356 54 S HA -0.092 4.378 4.470 0.001 0.000 0.223 54 S C 2.282 176.881 174.600 -0.000 0.000 1.032 54 S CA 0.767 58.967 58.200 -0.000 0.000 1.005 54 S CB -0.782 62.418 63.200 -0.001 0.000 0.867 54 S HN 0.162 nan 8.310 nan 0.000 0.449 55 L N 1.385 122.608 121.223 -0.000 0.000 1.961 55 L HA 0.096 4.437 4.340 0.001 0.000 0.210 55 L C 2.351 179.221 176.870 -0.000 0.000 1.072 55 L CA 1.950 56.789 54.840 -0.001 0.000 0.749 55 L CB -1.131 40.928 42.059 -0.001 0.000 0.889 55 L HN 0.531 nan 8.230 nan 0.000 0.432 56 F N 0.000 119.950 119.950 -0.000 0.000 2.286 56 F HA 0.000 4.528 4.527 0.001 0.000 0.279 56 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 56 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 56 F HN 0.000 nan 8.300 nan 0.000 0.574