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_F DATA FIRST_RESID -6 DATA SEQUENCE SSHTLKTANS YTDVTVSNST KKAIRESNQY TDHKXHQLEN RLDKLEKRLL DATA SEQUENCE KLLASSAALN SLF 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 -6 S HA 0.000 nan 4.470 nan 0.000 0.327 -6 S C 0.000 174.670 174.600 0.116 0.000 1.055 -6 S CA 0.000 58.306 58.200 0.178 0.000 1.107 -6 S CB 0.000 63.249 63.200 0.081 0.000 0.593 -5 S N 1.307 117.058 115.700 0.085 0.000 2.469 -5 S HA -0.132 4.339 4.470 0.000 0.000 0.238 -5 S C 1.413 175.971 174.600 -0.069 0.000 0.998 -5 S CA 1.510 59.696 58.200 -0.024 0.000 0.957 -5 S CB -0.886 62.259 63.200 -0.092 0.000 0.764 -5 S HN 0.741 nan 8.310 nan 0.000 0.514 -4 H N 1.897 120.969 119.070 0.004 0.000 2.326 -4 H HA 0.010 4.566 4.556 0.000 0.000 0.301 -4 H C 2.500 177.831 175.328 0.005 0.000 1.081 -4 H CA 1.913 57.964 56.048 0.005 0.000 1.334 -4 H CB -0.972 28.791 29.762 0.003 0.000 1.385 -4 H HN 0.354 nan 8.280 nan 0.000 0.504 -3 T N 1.358 115.990 114.554 0.130 0.000 2.635 -3 T HA -0.197 4.153 4.350 0.000 0.000 0.267 -3 T C 2.062 176.787 174.700 0.042 0.000 1.040 -3 T CA 1.502 63.640 62.100 0.063 0.000 1.156 -3 T CB -0.488 68.407 68.868 0.044 0.000 0.863 -3 T HN 0.124 nan 8.240 nan 0.000 0.430 -2 L N 1.382 122.624 121.223 0.032 0.000 1.989 -2 L HA -0.022 4.318 4.340 0.000 0.000 0.211 -2 L C 2.358 179.238 176.870 0.016 0.000 1.071 -2 L CA 1.940 56.791 54.840 0.018 0.000 0.749 -2 L CB -0.641 41.420 42.059 0.005 0.000 0.890 -2 L HN 0.074 nan 8.230 nan 0.000 0.431 -1 K N -1.327 119.073 120.400 -0.000 0.000 2.063 -1 K HA -0.187 4.133 4.320 0.000 0.000 0.208 -1 K C 1.854 178.472 176.600 0.031 0.000 1.048 -1 K CA 2.052 58.338 56.287 -0.002 0.000 0.928 -1 K CB -0.208 32.268 32.500 -0.041 0.000 0.713 -1 K HN 0.502 nan 8.250 nan 0.000 0.442 0 T N 0.650 115.232 114.554 0.047 0.000 2.708 0 T HA -0.123 4.227 4.350 0.000 0.000 0.266 0 T C 1.895 176.645 174.700 0.083 0.000 1.037 0 T CA 1.370 63.507 62.100 0.062 0.000 1.146 0 T CB -0.312 68.588 68.868 0.052 0.000 0.865 0 T HN 0.379 nan 8.240 nan 0.000 0.435 1 A N 2.378 125.237 122.820 0.065 0.000 1.908 1 A HA -0.185 4.135 4.320 0.000 0.000 0.218 1 A C 2.243 179.901 177.584 0.124 0.000 1.181 1 A CA 1.674 53.765 52.037 0.091 0.000 0.627 1 A CB -0.689 18.341 19.000 0.050 0.000 0.818 1 A HN 0.380 nan 8.150 nan 0.000 0.445 2 N N 0.030 118.775 118.700 0.075 0.000 2.188 2 N HA -0.069 4.671 4.740 0.000 0.000 0.184 2 N C 1.943 177.486 175.510 0.054 0.000 1.018 2 N CA 1.541 54.623 53.050 0.055 0.000 0.858 2 N CB -0.411 38.092 38.487 0.027 0.000 0.989 2 N HN 0.427 nan 8.380 nan 0.000 0.426 3 S N -0.048 115.691 115.700 0.066 0.000 2.371 3 S HA -0.082 4.388 4.470 0.000 0.000 0.224 3 S C 1.690 176.328 174.600 0.065 0.000 1.029 3 S CA 0.352 58.584 58.200 0.054 0.000 0.978 3 S CB -0.344 62.889 63.200 0.055 0.000 0.833 3 S HN 0.399 nan 8.310 nan 0.000 0.466 4 Y N 2.816 123.118 120.300 0.003 0.000 2.069 4 Y HA -0.282 4.268 4.550 0.000 0.000 0.278 4 Y C 2.557 178.457 175.900 0.001 0.000 1.175 4 Y CA 2.143 60.244 58.100 0.003 0.000 1.134 4 Y CB -1.119 37.344 38.460 0.004 0.000 0.965 4 Y HN 0.191 nan 8.280 nan 0.000 0.498 5 T N 0.332 114.898 114.554 0.021 0.000 2.699 5 T HA -0.219 4.131 4.350 0.000 0.000 0.268 5 T C 1.405 176.045 174.700 -0.101 0.000 1.036 5 T CA 1.665 63.733 62.100 -0.053 0.000 1.147 5 T CB -0.417 68.471 68.868 0.033 0.000 0.862 5 T HN 0.424 nan 8.240 nan 0.000 0.446 6 D N 0.464 120.824 120.400 -0.066 0.000 2.117 6 D HA -0.036 4.604 4.640 0.000 0.000 0.198 6 D C 2.279 178.525 176.300 -0.090 0.000 0.982 6 D CA 0.648 54.613 54.000 -0.059 0.000 0.828 6 D CB -0.438 40.343 40.800 -0.032 0.000 0.967 6 D HN 0.216 nan 8.370 nan 0.000 0.464 7 V N 0.560 120.396 119.914 -0.129 0.000 2.323 7 V HA -0.186 3.934 4.120 0.000 0.000 0.244 7 V C 2.642 178.626 176.094 -0.183 0.000 1.041 7 V CA 2.013 64.230 62.300 -0.139 0.000 1.025 7 V CB -0.553 31.188 31.823 -0.137 0.000 0.656 7 V HN 0.279 nan 8.190 nan 0.000 0.451 8 T N -0.799 113.571 114.554 -0.307 0.000 2.867 8 T HA -0.130 4.220 4.350 0.000 0.000 0.268 8 T C 1.831 176.437 174.700 -0.156 0.000 1.057 8 T CA 1.757 63.686 62.100 -0.285 0.000 1.136 8 T CB -0.102 68.478 68.868 -0.479 0.000 0.874 8 T HN 0.213 nan 8.240 nan 0.000 0.466 9 V N 1.067 120.903 119.914 -0.129 0.000 2.261 9 V HA -0.120 4.000 4.120 0.000 0.000 0.246 9 V C 2.851 178.908 176.094 -0.062 0.000 1.047 9 V CA 2.139 64.393 62.300 -0.076 0.000 1.015 9 V CB -1.219 30.570 31.823 -0.056 0.000 0.642 9 V HN 0.546 nan 8.190 nan 0.000 0.446 10 S N 0.340 116.002 115.700 -0.064 0.000 2.359 10 S HA -0.268 4.202 4.470 0.000 0.000 0.223 10 S C 1.964 176.536 174.600 -0.046 0.000 1.039 10 S CA 2.140 60.311 58.200 -0.049 0.000 1.042 10 S CB -0.523 62.649 63.200 -0.047 0.000 0.915 10 S HN 0.660 nan 8.310 nan 0.000 0.439 11 N N 0.920 119.585 118.700 -0.057 0.000 2.120 11 N HA -0.077 4.663 4.740 0.000 0.000 0.188 11 N C 2.004 177.490 175.510 -0.040 0.000 1.024 11 N CA 1.344 54.365 53.050 -0.047 0.000 0.852 11 N CB -0.943 37.511 38.487 -0.056 0.000 1.003 11 N HN 0.495 nan 8.380 nan 0.000 0.424 12 S N 0.340 116.013 115.700 -0.045 0.000 2.348 12 S HA -0.137 4.333 4.470 0.000 0.000 0.221 12 S C 1.849 176.433 174.600 -0.027 0.000 1.033 12 S CA 2.027 60.206 58.200 -0.035 0.000 1.010 12 S CB -0.606 62.570 63.200 -0.039 0.000 0.891 12 S HN 0.397 nan 8.310 nan 0.000 0.442 13 T N 2.457 116.995 114.554 -0.028 0.000 2.624 13 T HA -0.169 4.181 4.350 0.000 0.000 0.268 13 T C 1.840 176.529 174.700 -0.017 0.000 1.041 13 T CA 1.831 63.918 62.100 -0.021 0.000 1.159 13 T CB -0.479 68.377 68.868 -0.020 0.000 0.863 13 T HN 0.510 nan 8.240 nan 0.000 0.434 14 K N 0.872 121.261 120.400 -0.019 0.000 2.057 14 K HA -0.093 4.227 4.320 0.000 0.000 0.207 14 K C 2.469 179.062 176.600 -0.012 0.000 1.049 14 K CA 1.151 57.430 56.287 -0.014 0.000 0.931 14 K CB -0.188 32.303 32.500 -0.015 0.000 0.714 14 K HN 0.287 nan 8.250 nan 0.000 0.440 15 K N 0.926 121.317 120.400 -0.015 0.000 2.063 15 K HA -0.162 4.159 4.320 0.000 0.000 0.208 15 K C 2.116 178.710 176.600 -0.009 0.000 1.048 15 K CA 1.389 57.670 56.287 -0.012 0.000 0.928 15 K CB -0.102 32.389 32.500 -0.015 0.000 0.713 15 K HN 0.146 nan 8.250 nan 0.000 0.442 16 A N 0.848 123.660 122.820 -0.012 0.000 1.930 16 A HA -0.079 4.241 4.320 0.000 0.000 0.217 16 A C 2.024 179.604 177.584 -0.006 0.000 1.175 16 A CA 1.182 53.211 52.037 -0.013 0.000 0.627 16 A CB -0.379 18.611 19.000 -0.017 0.000 0.815 16 A HN 0.326 nan 8.150 nan 0.000 0.443 17 I N -1.321 119.247 120.570 -0.003 0.000 2.353 17 I HA -0.164 4.006 4.170 0.000 0.000 0.248 17 I C 2.643 178.766 176.117 0.010 0.000 1.119 17 I CA 1.249 62.550 61.300 0.003 0.000 1.417 17 I CB -0.222 37.778 38.000 0.000 0.000 1.078 17 I HN 0.321 nan 8.210 nan 0.000 0.421 18 R N 1.100 121.604 120.500 0.006 0.000 2.070 18 R HA -0.183 4.157 4.340 0.000 0.000 0.233 18 R C 2.174 178.487 176.300 0.022 0.000 1.137 18 R CA 1.694 57.800 56.100 0.011 0.000 0.945 18 R CB -0.084 30.218 30.300 0.004 0.000 0.845 18 R HN 0.351 nan 8.270 nan 0.000 0.430 19 E N -0.387 119.824 120.200 0.019 0.000 2.106 19 E HA -0.125 4.225 4.350 0.000 0.000 0.192 19 E C 2.068 178.706 176.600 0.063 0.000 0.984 19 E CA 1.387 57.806 56.400 0.031 0.000 0.806 19 E CB 0.052 29.759 29.700 0.012 0.000 0.750 19 E HN 0.295 nan 8.360 nan 0.000 0.458 20 S N 1.212 116.939 115.700 0.044 0.000 2.355 20 S HA -0.112 4.358 4.470 0.000 0.000 0.222 20 S C 1.698 176.372 174.600 0.124 0.000 1.031 20 S CA 0.985 59.225 58.200 0.068 0.000 0.993 20 S CB -0.187 63.027 63.200 0.024 0.000 0.859 20 S HN 0.216 nan 8.310 nan 0.000 0.453 21 N N 1.383 120.130 118.700 0.078 0.000 2.244 21 N HA -0.032 4.708 4.740 0.000 0.000 0.183 21 N C 1.787 177.344 175.510 0.079 0.000 1.016 21 N CA 0.785 53.877 53.050 0.069 0.000 0.866 21 N CB -0.340 38.169 38.487 0.037 0.000 0.980 21 N HN 0.465 nan 8.380 nan 0.000 0.430 22 Q N -0.865 118.984 119.800 0.081 0.000 2.084 22 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 22 Q C 1.616 177.699 176.000 0.138 0.000 0.978 22 Q CA 1.214 57.064 55.803 0.078 0.000 0.844 22 Q CB -0.181 28.589 28.738 0.053 0.000 0.898 22 Q HN 0.486 nan 8.270 nan 0.000 0.426 23 Y N 0.882 121.215 120.300 0.056 0.000 2.145 23 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 23 Y C 2.275 178.254 175.900 0.131 0.000 1.145 23 Y CA 1.938 60.106 58.100 0.114 0.000 1.148 23 Y CB -0.301 38.206 38.460 0.078 0.000 0.981 23 Y HN 0.022 nan 8.280 nan 0.000 0.507 24 T N 0.267 114.926 114.554 0.176 0.000 2.720 24 T HA -0.192 4.158 4.350 0.000 0.000 0.268 24 T C 1.355 176.055 174.700 0.001 0.000 1.037 24 T CA 1.611 63.755 62.100 0.073 0.000 1.144 24 T CB -0.389 68.535 68.868 0.094 0.000 0.864 24 T HN 0.395 nan 8.240 nan 0.000 0.444 25 D N 0.236 120.650 120.400 0.024 0.000 2.117 25 D HA -0.111 4.529 4.640 0.000 0.000 0.197 25 D C 1.898 178.209 176.300 0.017 0.000 0.987 25 D CA 1.437 55.436 54.000 -0.001 0.000 0.829 25 D CB -0.546 40.241 40.800 -0.021 0.000 0.961 25 D HN 0.591 nan 8.370 nan 0.000 0.460 26 H N 1.398 120.425 119.070 -0.072 0.000 2.319 26 H HA -0.042 4.515 4.556 0.000 0.000 0.299 26 H C 0.711 175.992 175.328 -0.078 0.000 1.092 26 H CA 1.197 57.211 56.048 -0.057 0.000 1.302 26 H CB 0.136 29.839 29.762 -0.098 0.000 1.373 26 H HN -0.181 nan 8.280 nan 0.000 0.497 30 Q N 0.420 120.160 119.800 -0.101 0.000 2.061 30 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 30 Q C 1.881 177.812 176.000 -0.116 0.000 0.984 30 Q CA 2.155 57.865 55.803 -0.155 0.000 0.846 30 Q CB -0.055 28.566 28.738 -0.195 0.000 0.902 30 Q HN 0.285 nan 8.270 nan 0.000 0.421 31 L N 0.876 122.045 121.223 -0.089 0.000 2.056 31 L HA -0.175 4.165 4.340 0.000 0.000 0.207 31 L C 2.152 178.994 176.870 -0.048 0.000 1.078 31 L CA 1.995 56.798 54.840 -0.062 0.000 0.749 31 L CB -0.525 41.505 42.059 -0.049 0.000 0.901 31 L HN 0.158 nan 8.230 nan 0.000 0.433 32 E N -0.019 120.162 120.200 -0.033 0.000 2.058 32 E HA -0.321 4.029 4.350 0.000 0.000 0.194 32 E C 2.079 178.651 176.600 -0.047 0.000 0.997 32 E CA 1.915 58.305 56.400 -0.017 0.000 0.801 32 E CB -0.460 29.263 29.700 0.038 0.000 0.746 32 E HN 0.645 nan 8.360 nan 0.000 0.450 33 N N -0.343 118.297 118.700 -0.101 0.000 2.137 33 N HA -0.249 4.491 4.740 0.000 0.000 0.190 33 N C 1.986 177.455 175.510 -0.069 0.000 1.017 33 N CA 1.647 54.632 53.050 -0.108 0.000 0.859 33 N CB -0.121 38.269 38.487 -0.162 0.000 1.002 33 N HN 0.124 nan 8.380 nan 0.000 0.428 34 R N -0.506 119.956 120.500 -0.062 0.000 2.093 34 R HA -0.033 4.307 4.340 0.000 0.000 0.224 34 R C 1.896 178.175 176.300 -0.034 0.000 1.101 34 R CA 0.682 56.754 56.100 -0.047 0.000 0.979 34 R CB -0.262 30.010 30.300 -0.046 0.000 0.877 34 R HN 0.248 nan 8.270 nan 0.000 0.441 35 L N 1.634 122.838 121.223 -0.032 0.000 2.093 35 L HA -0.142 4.198 4.340 0.000 0.000 0.208 35 L C 1.244 178.103 176.870 -0.019 0.000 1.085 35 L CA 1.864 56.691 54.840 -0.022 0.000 0.755 35 L CB -0.619 41.430 42.059 -0.018 0.000 0.904 35 L HN 0.184 nan 8.230 nan 0.000 0.435 36 D N -0.368 120.018 120.400 -0.022 0.000 2.117 36 D HA -0.201 4.439 4.640 0.000 0.000 0.197 36 D C 2.092 178.381 176.300 -0.018 0.000 0.987 36 D CA 1.169 55.158 54.000 -0.018 0.000 0.829 36 D CB -0.010 40.777 40.800 -0.020 0.000 0.961 36 D HN 0.389 nan 8.370 nan 0.000 0.460 37 K N 0.149 120.536 120.400 -0.022 0.000 2.032 37 K HA -0.142 4.178 4.320 0.000 0.000 0.209 37 K C 2.049 178.640 176.600 -0.016 0.000 1.048 37 K CA 0.525 56.800 56.287 -0.020 0.000 0.927 37 K CB -0.215 32.271 32.500 -0.023 0.000 0.712 37 K HN 0.046 nan 8.250 nan 0.000 0.441 38 L N 2.034 123.247 121.223 -0.016 0.000 2.093 38 L HA -0.163 4.178 4.340 0.000 0.000 0.208 38 L C 2.287 179.151 176.870 -0.010 0.000 1.085 38 L CA 1.812 56.645 54.840 -0.013 0.000 0.755 38 L CB -0.645 41.407 42.059 -0.013 0.000 0.904 38 L HN 0.241 nan 8.230 nan 0.000 0.435 39 E N -0.410 119.784 120.200 -0.010 0.000 2.072 39 E HA -0.282 4.068 4.350 0.000 0.000 0.191 39 E C 2.274 178.869 176.600 -0.007 0.000 0.985 39 E CA 1.414 57.809 56.400 -0.008 0.000 0.801 39 E CB -0.324 29.372 29.700 -0.007 0.000 0.750 39 E HN 0.511 nan 8.360 nan 0.000 0.452 40 K N 0.801 121.196 120.400 -0.008 0.000 2.026 40 K HA -0.234 4.086 4.320 0.000 0.000 0.208 40 K C 2.495 179.091 176.600 -0.007 0.000 1.048 40 K CA 1.484 57.767 56.287 -0.007 0.000 0.929 40 K CB -0.199 32.296 32.500 -0.008 0.000 0.713 40 K HN 0.045 nan 8.250 nan 0.000 0.439 41 R N 0.624 121.119 120.500 -0.008 0.000 2.080 41 R HA -0.135 4.205 4.340 0.000 0.000 0.236 41 R C 2.497 178.793 176.300 -0.006 0.000 1.137 41 R CA 1.808 57.903 56.100 -0.007 0.000 0.943 41 R CB -0.410 29.885 30.300 -0.008 0.000 0.846 41 R HN 0.250 nan 8.270 nan 0.000 0.431 42 L N 0.715 121.934 121.223 -0.006 0.000 2.043 42 L HA -0.255 4.085 4.340 0.000 0.000 0.212 42 L C 2.490 179.357 176.870 -0.004 0.000 1.075 42 L CA 1.328 56.165 54.840 -0.005 0.000 0.752 42 L CB -0.416 41.640 42.059 -0.005 0.000 0.891 42 L HN 0.306 nan 8.230 nan 0.000 0.432 43 L N -0.172 121.048 121.223 -0.004 0.000 1.989 43 L HA -0.297 4.043 4.340 0.000 0.000 0.211 43 L C 2.731 179.599 176.870 -0.003 0.000 1.071 43 L CA 1.800 56.638 54.840 -0.003 0.000 0.749 43 L CB -0.619 41.438 42.059 -0.003 0.000 0.890 43 L HN 0.315 nan 8.230 nan 0.000 0.431 44 K N 0.676 121.074 120.400 -0.004 0.000 2.057 44 K HA -0.191 4.129 4.320 0.000 0.000 0.207 44 K C 2.090 178.688 176.600 -0.003 0.000 1.049 44 K CA 1.447 57.732 56.287 -0.003 0.000 0.931 44 K CB -0.118 32.379 32.500 -0.004 0.000 0.714 44 K HN 0.240 nan 8.250 nan 0.000 0.440 45 L N 0.877 122.098 121.223 -0.004 0.000 2.217 45 L HA -0.077 4.263 4.340 0.000 0.000 0.211 45 L C 2.279 179.147 176.870 -0.003 0.000 1.107 45 L CA 0.445 55.283 54.840 -0.003 0.000 0.783 45 L CB -0.137 41.920 42.059 -0.004 0.000 0.919 45 L HN 0.205 nan 8.230 nan 0.000 0.442 46 L N -0.638 120.583 121.223 -0.003 0.000 2.072 46 L HA -0.148 4.192 4.340 0.000 0.000 0.205 46 L C 2.849 179.718 176.870 -0.002 0.000 1.079 46 L CA 1.124 55.962 54.840 -0.002 0.000 0.752 46 L CB -0.614 41.444 42.059 -0.002 0.000 0.906 46 L HN 0.227 nan 8.230 nan 0.000 0.436 47 A N 0.071 122.890 122.820 -0.002 0.000 1.902 47 A HA -0.224 4.097 4.320 0.000 0.000 0.217 47 A C 2.531 180.114 177.584 -0.002 0.000 1.181 47 A CA 2.080 54.116 52.037 -0.002 0.000 0.623 47 A CB -0.698 18.301 19.000 -0.002 0.000 0.818 47 A HN 0.527 nan 8.150 nan 0.000 0.443 48 S N 0.421 116.119 115.700 -0.002 0.000 2.355 48 S HA -0.176 4.295 4.470 0.000 0.000 0.222 48 S C 2.193 176.792 174.600 -0.002 0.000 1.031 48 S CA 1.754 59.952 58.200 -0.002 0.000 0.993 48 S CB -1.035 62.164 63.200 -0.002 0.000 0.859 48 S HN 0.983 nan 8.310 nan 0.000 0.453 49 S N 2.626 118.324 115.700 -0.002 0.000 2.419 49 S HA 0.116 4.586 4.470 0.000 0.000 0.233 49 S C 2.062 176.660 174.600 -0.002 0.000 1.016 49 S CA 0.840 59.039 58.200 -0.002 0.000 0.974 49 S CB -0.910 62.289 63.200 -0.002 0.000 0.786 49 S HN 0.809 nan 8.310 nan 0.000 0.492 50 A N 2.117 124.936 122.820 -0.002 0.000 1.898 50 A HA 0.327 4.647 4.320 0.000 0.000 0.216 50 A C 2.580 180.163 177.584 -0.001 0.000 1.181 50 A CA 1.692 53.728 52.037 -0.001 0.000 0.620 50 A CB -1.541 17.458 19.000 -0.001 0.000 0.819 50 A HN 0.886 nan 8.150 nan 0.000 0.442 51 A N -0.207 122.612 122.820 -0.001 0.000 1.865 51 A HA -0.108 4.212 4.320 0.000 0.000 0.217 51 A C 2.182 179.765 177.584 -0.001 0.000 1.191 51 A CA 1.539 53.575 52.037 -0.001 0.000 0.623 51 A CB -0.747 18.252 19.000 -0.001 0.000 0.826 51 A HN 0.469 nan 8.150 nan 0.000 0.444 52 L N -0.236 120.986 121.223 -0.001 0.000 2.081 52 L HA -0.249 4.091 4.340 0.000 0.000 0.212 52 L C 2.561 179.430 176.870 -0.001 0.000 1.080 52 L CA 1.727 56.566 54.840 -0.001 0.000 0.754 52 L CB -0.527 41.531 42.059 -0.001 0.000 0.893 52 L HN 0.601 nan 8.230 nan 0.000 0.433 53 N N -0.709 117.990 118.700 -0.001 0.000 2.106 53 N HA -0.176 4.564 4.740 0.000 0.000 0.188 53 N C 2.002 177.511 175.510 -0.001 0.000 1.029 53 N CA 1.683 54.733 53.050 -0.001 0.000 0.848 53 N CB 0.163 38.649 38.487 -0.001 0.000 1.007 53 N HN 0.372 nan 8.380 nan 0.000 0.423 54 S N 0.959 116.659 115.700 -0.001 0.000 2.402 54 S HA -0.041 4.429 4.470 0.000 0.000 0.229 54 S C 2.234 176.834 174.600 -0.001 0.000 1.021 54 S CA 0.456 58.656 58.200 -0.001 0.000 0.974 54 S CB -0.622 62.577 63.200 -0.001 0.000 0.800 54 S HN 0.243 nan 8.310 nan 0.000 0.484 55 L N 0.805 122.027 121.223 -0.001 0.000 1.989 55 L HA 0.051 4.391 4.340 0.000 0.000 0.211 55 L C 2.261 179.130 176.870 -0.001 0.000 1.071 55 L CA 1.899 56.739 54.840 -0.001 0.000 0.749 55 L CB -1.145 40.913 42.059 -0.001 0.000 0.890 55 L HN 0.569 nan 8.230 nan 0.000 0.431 56 F N 0.000 119.949 119.950 -0.001 0.000 2.286 56 F HA 0.000 4.527 4.527 0.000 0.000 0.279 56 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 56 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 56 F HN 0.000 nan 8.300 nan 0.000 0.574