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 2iji_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARHIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.930 3.960 -0.049 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 T N -0.551 113.971 114.554 -0.054 0.000 2.900 2 T HA 0.263 4.583 4.350 -0.049 0.000 0.307 2 T C 1.240 175.883 174.700 -0.094 0.000 1.065 2 T CA -0.068 61.992 62.100 -0.066 0.000 1.105 2 T CB 1.935 70.766 68.868 -0.061 0.000 0.979 2 T HN 0.508 nan 8.240 nan 0.000 0.544 3 K N 0.896 121.252 120.400 -0.074 0.000 2.305 3 K HA -0.029 4.262 4.320 -0.049 0.000 0.199 3 K C 2.324 178.867 176.600 -0.095 0.000 1.047 3 K CA 0.567 56.809 56.287 -0.075 0.000 0.976 3 K CB -0.016 32.454 32.500 -0.050 0.000 0.765 3 K HN 0.740 nan 8.250 nan 0.000 0.474 4 Q N 0.508 120.251 119.800 -0.096 0.000 2.084 4 Q HA -0.174 4.137 4.340 -0.049 0.000 0.202 4 Q C 1.638 177.521 176.000 -0.194 0.000 0.978 4 Q CA 1.620 57.359 55.803 -0.106 0.000 0.844 4 Q CB 0.105 28.800 28.738 -0.071 0.000 0.898 4 Q HN 0.358 nan 8.270 nan 0.000 0.426 5 E N 0.255 120.263 120.200 -0.319 0.000 2.051 5 E HA -0.238 4.083 4.350 -0.049 0.000 0.192 5 E C 2.336 178.566 176.600 -0.617 0.000 0.991 5 E CA 1.628 57.587 56.400 -0.735 0.000 0.799 5 E CB -0.160 29.045 29.700 -0.825 0.000 0.748 5 E HN 0.316 nan 8.360 nan 0.000 0.449 6 K N 0.720 120.929 120.400 -0.318 0.000 2.032 6 K HA -0.154 4.136 4.320 -0.049 0.000 0.209 6 K C 2.158 178.699 176.600 -0.098 0.000 1.048 6 K CA 2.014 58.206 56.287 -0.158 0.000 0.927 6 K CB -1.590 30.855 32.500 -0.091 0.000 0.712 6 K HN 0.063 nan 8.250 nan 0.000 0.441 7 T N 0.084 114.581 114.554 -0.096 0.000 2.897 7 T HA 0.045 4.365 4.350 -0.049 0.000 0.271 7 T C 2.135 176.819 174.700 -0.027 0.000 1.084 7 T CA 1.286 63.354 62.100 -0.053 0.000 1.123 7 T CB -0.294 68.546 68.868 -0.047 0.000 0.865 7 T HN 0.648 nan 8.240 nan 0.000 0.496 8 A N 0.164 122.955 122.820 -0.049 0.000 2.044 8 A HA 0.292 4.583 4.320 -0.049 0.000 0.213 8 A C 2.016 179.670 177.584 0.116 0.000 1.169 8 A CA 0.234 52.288 52.037 0.028 0.000 0.724 8 A CB -0.359 18.656 19.000 0.025 0.000 0.840 8 A HN 0.366 nan 8.150 nan 0.000 0.463 9 L N 0.554 121.832 121.223 0.092 0.000 2.056 9 L HA -0.113 4.197 4.340 -0.049 0.000 0.207 9 L C 1.963 178.958 176.870 0.208 0.000 1.078 9 L CA 1.767 56.742 54.840 0.225 0.000 0.749 9 L CB -0.818 41.349 42.059 0.180 0.000 0.901 9 L HN 0.328 nan 8.230 nan 0.000 0.433 10 N N -0.656 118.105 118.700 0.103 0.000 2.061 10 N HA -0.263 4.448 4.740 -0.049 0.000 0.193 10 N C 1.929 177.474 175.510 0.058 0.000 1.030 10 N CA 1.990 55.076 53.050 0.059 0.000 0.856 10 N CB -0.254 38.240 38.487 0.011 0.000 1.023 10 N HN 0.367 nan 8.380 nan 0.000 0.424 11 M N 0.138 119.777 119.600 0.065 0.000 2.229 11 M HA -0.051 4.399 4.480 -0.049 0.000 0.264 11 M C 1.849 178.211 176.300 0.103 0.000 1.063 11 M CA 1.222 56.571 55.300 0.082 0.000 1.114 11 M CB 0.067 32.708 32.600 0.069 0.000 1.387 11 M HN 0.170 nan 8.290 nan 0.000 0.420 12 A N -0.285 122.610 122.820 0.125 0.000 1.970 12 A HA -0.125 4.166 4.320 -0.049 0.000 0.216 12 A C 2.053 179.658 177.584 0.034 0.000 1.170 12 A CA 1.356 53.481 52.037 0.147 0.000 0.645 12 A CB -0.582 18.573 19.000 0.258 0.000 0.816 12 A HN 0.522 nan 8.150 nan 0.000 0.447 13 R N -1.029 119.435 120.500 -0.061 0.000 2.082 13 R HA -0.252 4.058 4.340 -0.049 0.000 0.234 13 R C 2.151 178.332 176.300 -0.198 0.000 1.136 13 R CA 2.206 58.044 56.100 -0.438 0.000 0.935 13 R CB -0.588 29.556 30.300 -0.259 0.000 0.842 13 R HN 0.609 nan 8.270 nan 0.000 0.430 14 H N -0.058 118.934 119.070 -0.130 0.000 2.456 14 H HA -0.005 4.523 4.556 -0.047 0.000 0.296 14 H C 1.816 177.115 175.328 -0.048 0.000 1.079 14 H CA 1.864 57.866 56.048 -0.076 0.000 1.322 14 H CB 0.008 29.746 29.762 -0.040 0.000 1.388 14 H HN 0.273 nan 8.280 nan 0.000 0.538 15 I N -0.330 120.234 120.570 -0.009 0.000 2.500 15 I HA -0.165 3.975 4.170 -0.049 0.000 0.252 15 I C 2.660 178.757 176.117 -0.033 0.000 1.142 15 I CA 0.697 61.980 61.300 -0.027 0.000 1.451 15 I CB -0.263 37.755 38.000 0.029 0.000 1.093 15 I HN 0.223 nan 8.210 nan 0.000 0.430 16 R N 0.635 121.103 120.500 -0.054 0.000 2.170 16 R HA -0.174 4.136 4.340 -0.049 0.000 0.242 16 R C 2.000 178.328 176.300 0.047 0.000 1.145 16 R CA 1.793 57.876 56.100 -0.027 0.000 0.984 16 R CB -0.059 30.151 30.300 -0.150 0.000 0.869 16 R HN 0.214 nan 8.270 nan 0.000 0.455 17 S N 0.187 115.843 115.700 -0.074 0.000 2.398 17 S HA 0.003 4.444 4.470 -0.049 0.000 0.220 17 S C 1.706 176.225 174.600 -0.136 0.000 1.046 17 S CA 0.319 58.455 58.200 -0.107 0.000 0.953 17 S CB 0.096 63.176 63.200 -0.201 0.000 0.856 17 S HN 0.393 nan 8.310 nan 0.000 0.506 18 Q N 0.591 120.264 119.800 -0.210 0.000 2.152 18 Q HA -0.150 4.160 4.340 -0.049 0.000 0.206 18 Q C 2.321 178.266 176.000 -0.090 0.000 0.985 18 Q CA 1.894 57.590 55.803 -0.178 0.000 0.863 18 Q CB -0.489 28.129 28.738 -0.200 0.000 0.904 18 Q HN 0.748 nan 8.270 nan 0.000 0.422 19 T N -0.983 113.549 114.554 -0.037 0.000 2.915 19 T HA -0.111 4.209 4.350 -0.049 0.000 0.269 19 T C 1.688 176.346 174.700 -0.070 0.000 1.071 19 T CA 0.727 62.830 62.100 0.005 0.000 1.132 19 T CB -0.082 68.840 68.868 0.090 0.000 0.878 19 T HN 0.090 nan 8.240 nan 0.000 0.479 20 L N 1.695 122.825 121.223 -0.155 0.000 2.049 20 L HA 0.153 4.463 4.340 -0.049 0.000 0.203 20 L C 2.624 179.380 176.870 -0.190 0.000 1.074 20 L CA 1.896 56.534 54.840 -0.338 0.000 0.749 20 L CB -1.401 40.450 42.059 -0.347 0.000 0.907 20 L HN 0.216 nan 8.230 nan 0.000 0.439 21 T N 0.438 114.913 114.554 -0.133 0.000 2.665 21 T HA -0.230 4.091 4.350 -0.049 0.000 0.268 21 T C 1.823 176.475 174.700 -0.080 0.000 1.035 21 T CA 1.923 63.966 62.100 -0.096 0.000 1.151 21 T CB -0.522 68.294 68.868 -0.087 0.000 0.862 21 T HN 0.235 nan 8.240 nan 0.000 0.438 22 L N 0.994 122.172 121.223 -0.074 0.000 2.083 22 L HA 0.032 4.343 4.340 -0.049 0.000 0.209 22 L C 2.108 178.944 176.870 -0.057 0.000 1.083 22 L CA 1.391 56.199 54.840 -0.054 0.000 0.752 22 L CB -0.983 41.051 42.059 -0.041 0.000 0.899 22 L HN 0.242 nan 8.230 nan 0.000 0.433 23 L N -0.521 120.654 121.223 -0.079 0.000 2.005 23 L HA -0.157 4.154 4.340 -0.049 0.000 0.207 23 L C 2.315 179.141 176.870 -0.072 0.000 1.072 23 L CA 1.717 56.510 54.840 -0.079 0.000 0.744 23 L CB -0.861 41.123 42.059 -0.124 0.000 0.895 23 L HN 0.337 nan 8.230 nan 0.000 0.433 24 E N -0.082 120.067 120.200 -0.086 0.000 2.065 24 E HA -0.307 4.013 4.350 -0.049 0.000 0.201 24 E C 2.132 178.703 176.600 -0.048 0.000 1.016 24 E CA 2.161 58.521 56.400 -0.067 0.000 0.818 24 E CB -0.183 29.475 29.700 -0.071 0.000 0.749 24 E HN 0.498 nan 8.360 nan 0.000 0.453 25 K N 0.166 120.539 120.400 -0.045 0.000 2.209 25 K HA -0.123 4.167 4.320 -0.049 0.000 0.204 25 K C 2.061 178.644 176.600 -0.028 0.000 1.048 25 K CA 0.827 57.094 56.287 -0.033 0.000 0.940 25 K CB -0.052 32.429 32.500 -0.031 0.000 0.729 25 K HN 0.173 nan 8.250 nan 0.000 0.451 26 L N 0.743 121.948 121.223 -0.031 0.000 2.418 26 L HA -0.068 4.242 4.340 -0.049 0.000 0.218 26 L C 1.671 178.527 176.870 -0.023 0.000 1.125 26 L CA 0.273 55.099 54.840 -0.024 0.000 0.835 26 L CB -0.254 41.791 42.059 -0.023 0.000 0.953 26 L HN 0.139 nan 8.230 nan 0.000 0.454 27 N N 0.446 119.129 118.700 -0.028 0.000 2.109 27 N HA -0.203 4.508 4.740 -0.049 0.000 0.188 27 N C 1.697 177.195 175.510 -0.020 0.000 1.034 27 N CA 1.116 54.151 53.050 -0.024 0.000 0.846 27 N CB -0.141 38.329 38.487 -0.029 0.000 1.010 27 N HN 0.267 nan 8.380 nan 0.000 0.425 28 E N 0.693 120.880 120.200 -0.022 0.000 2.108 28 E HA -0.164 4.156 4.350 -0.049 0.000 0.203 28 E C 1.405 177.996 176.600 -0.015 0.000 1.022 28 E CA 1.203 57.593 56.400 -0.018 0.000 0.823 28 E CB -0.191 29.498 29.700 -0.019 0.000 0.744 28 E HN 0.299 nan 8.360 nan 0.000 0.456 29 L N 0.590 121.803 121.223 -0.015 0.000 2.599 29 L HA -0.020 4.290 4.340 -0.049 0.000 0.230 29 L C 0.236 177.100 176.870 -0.011 0.000 1.141 29 L CA 0.151 54.984 54.840 -0.012 0.000 0.877 29 L CB -0.063 41.989 42.059 -0.012 0.000 1.009 29 L HN 0.151 nan 8.230 nan 0.000 0.447 30 D N 0.756 121.149 120.400 -0.012 0.000 2.782 30 D HA -0.209 4.402 4.640 -0.049 0.000 0.231 30 D C 0.554 176.849 176.300 -0.009 0.000 1.163 30 D CA 0.997 54.991 54.000 -0.010 0.000 0.680 30 D CB -0.339 40.456 40.800 -0.008 0.000 1.062 30 D HN 0.395 nan 8.370 nan 0.000 0.425 31 A N 1.290 124.104 122.820 -0.010 0.000 2.774 31 A HA 0.294 4.585 4.320 -0.049 0.000 0.326 31 A C 1.184 178.762 177.584 -0.009 0.000 1.478 31 A CA -0.304 51.727 52.037 -0.009 0.000 1.099 31 A CB 0.355 19.349 19.000 -0.009 0.000 1.148 31 A HN 0.155 nan 8.150 nan 0.000 0.519 32 D N 1.293 121.688 120.400 -0.008 0.000 2.338 32 D HA -0.129 4.482 4.640 -0.049 0.000 0.208 32 D C 1.233 177.529 176.300 -0.007 0.000 0.997 32 D CA 0.697 54.692 54.000 -0.008 0.000 0.880 32 D CB -0.276 40.520 40.800 -0.008 0.000 0.980 32 D HN 0.634 nan 8.370 nan 0.000 0.509 33 E N 0.694 120.891 120.200 -0.005 0.000 2.012 33 E HA -0.308 4.013 4.350 -0.049 0.000 0.197 33 E C 1.810 178.409 176.600 -0.003 0.000 1.007 33 E CA 1.488 57.886 56.400 -0.003 0.000 0.816 33 E CB 0.010 29.709 29.700 -0.001 0.000 0.762 33 E HN 0.094 nan 8.360 nan 0.000 0.451 34 Q N 0.405 120.203 119.800 -0.004 0.000 2.234 34 Q HA -0.142 4.168 4.340 -0.049 0.000 0.206 34 Q C 1.803 177.798 176.000 -0.009 0.000 0.980 34 Q CA 1.585 57.385 55.803 -0.004 0.000 0.869 34 Q CB -0.342 28.393 28.738 -0.005 0.000 0.912 34 Q HN 0.434 nan 8.270 nan 0.000 0.436 35 A N 1.068 123.881 122.820 -0.011 0.000 1.828 35 A HA -0.252 4.038 4.320 -0.049 0.000 0.215 35 A C 1.641 179.216 177.584 -0.016 0.000 1.203 35 A CA 1.670 53.697 52.037 -0.017 0.000 0.614 35 A CB -0.977 18.012 19.000 -0.018 0.000 0.844 35 A HN 0.304 nan 8.150 nan 0.000 0.445 36 D N -0.035 120.357 120.400 -0.012 0.000 2.347 36 D HA -0.244 4.367 4.640 -0.049 0.000 0.189 36 D C 1.616 177.909 176.300 -0.011 0.000 1.020 36 D CA 2.015 56.009 54.000 -0.011 0.000 0.875 36 D CB -0.453 40.343 40.800 -0.007 0.000 0.928 36 D HN 0.506 nan 8.370 nan 0.000 0.454 37 I N -0.310 120.256 120.570 -0.006 0.000 2.264 37 I HA -0.300 3.841 4.170 -0.049 0.000 0.248 37 I C 2.473 178.586 176.117 -0.007 0.000 1.111 37 I CA 0.758 62.057 61.300 -0.003 0.000 1.382 37 I CB -0.142 37.861 38.000 0.004 0.000 1.060 37 I HN 0.228 nan 8.210 nan 0.000 0.418 38 C N 0.494 119.789 119.300 -0.007 0.000 2.468 38 C HA -0.066 4.364 4.460 -0.049 0.000 0.277 38 C C 2.682 177.674 174.990 0.004 0.000 1.400 38 C CA 0.523 59.540 59.018 -0.003 0.000 1.770 38 C CB -1.007 26.726 27.740 -0.012 0.000 1.905 38 C HN 0.488 nan 8.230 nan 0.000 0.519 39 E N 0.518 120.713 120.200 -0.008 0.000 2.047 39 E HA -0.135 4.186 4.350 -0.049 0.000 0.191 39 E C 2.145 178.729 176.600 -0.027 0.000 0.987 39 E CA 1.534 57.935 56.400 0.002 0.000 0.799 39 E CB 0.003 29.696 29.700 -0.012 0.000 0.752 39 E HN 0.642 nan 8.360 nan 0.000 0.449 40 S N 1.451 117.097 115.700 -0.091 0.000 2.392 40 S HA -0.249 4.192 4.470 -0.049 0.000 0.225 40 S C 1.955 176.374 174.600 -0.301 0.000 1.041 40 S CA 1.402 59.455 58.200 -0.245 0.000 1.100 40 S CB -0.775 62.333 63.200 -0.154 0.000 1.029 40 S HN 0.280 nan 8.310 nan 0.000 0.424 41 L N 1.561 122.719 121.223 -0.109 0.000 2.040 41 L HA -0.301 4.010 4.340 -0.049 0.000 0.228 41 L C 2.249 179.121 176.870 0.004 0.000 1.092 41 L CA 2.678 57.508 54.840 -0.016 0.000 0.805 41 L CB -1.024 41.049 42.059 0.023 0.000 0.905 41 L HN 0.502 nan 8.230 nan 0.000 0.443 42 H N -0.882 118.146 119.070 -0.070 0.000 2.290 42 H HA -0.167 4.412 4.556 0.038 0.000 0.298 42 H C 1.871 177.171 175.328 -0.047 0.000 1.087 42 H CA 2.333 58.352 56.048 -0.049 0.000 1.291 42 H CB -0.344 29.388 29.762 -0.049 0.000 1.369 42 H HN 0.478 nan 8.280 nan 0.000 0.492 43 D N -0.733 119.564 120.400 -0.173 0.000 2.144 43 D HA -0.125 4.486 4.640 -0.049 0.000 0.199 43 D C 1.949 178.159 176.300 -0.150 0.000 0.984 43 D CA 1.535 55.396 54.000 -0.231 0.000 0.834 43 D CB -0.469 40.242 40.800 -0.149 0.000 0.955 43 D HN 0.698 nan 8.370 nan 0.000 0.465 44 H N -0.308 118.733 119.070 -0.048 0.000 2.495 44 H HA 0.180 4.699 4.556 -0.061 0.000 0.287 44 H C 1.817 177.130 175.328 -0.025 0.000 1.033 44 H CA 0.743 56.774 56.048 -0.028 0.000 1.307 44 H CB 0.277 30.036 29.762 -0.006 0.000 1.401 44 H HN 0.106 nan 8.280 nan 0.000 0.555 45 A N 0.482 123.327 122.820 0.042 0.000 2.123 45 A HA -0.102 4.189 4.320 -0.049 0.000 0.214 45 A C 1.696 179.292 177.584 0.020 0.000 1.152 45 A CA 1.256 53.313 52.037 0.034 0.000 0.728 45 A CB 0.075 19.089 19.000 0.022 0.000 0.814 45 A HN 0.330 nan 8.150 nan 0.000 0.464 46 D N -0.310 120.043 120.400 -0.079 0.000 2.183 46 D HA -0.127 4.484 4.640 -0.049 0.000 0.205 46 D C 1.843 178.179 176.300 0.060 0.000 0.962 46 D CA 1.179 55.186 54.000 0.012 0.000 0.849 46 D CB -0.128 40.606 40.800 -0.110 0.000 0.978 46 D HN 0.532 nan 8.370 nan 0.000 0.488 47 E N -0.307 119.912 120.200 0.032 0.000 2.070 47 E HA -0.229 4.091 4.350 -0.049 0.000 0.197 47 E C 2.078 178.697 176.600 0.030 0.000 1.004 47 E CA 1.006 57.427 56.400 0.035 0.000 0.805 47 E CB -0.200 29.538 29.700 0.064 0.000 0.744 47 E HN 0.305 nan 8.360 nan 0.000 0.451 48 L N 0.523 121.784 121.223 0.063 0.000 1.994 48 L HA -0.192 4.118 4.340 -0.049 0.000 0.208 48 L C 2.409 179.341 176.870 0.103 0.000 1.071 48 L CA 2.057 56.937 54.840 0.067 0.000 0.745 48 L CB -1.131 40.979 42.059 0.086 0.000 0.892 48 L HN 0.294 nan 8.230 nan 0.000 0.431 49 Y N 0.689 120.997 120.300 0.014 0.000 2.181 49 Y HA -0.302 4.201 4.550 -0.078 0.000 0.284 49 Y C 2.635 178.547 175.900 0.020 0.000 1.179 49 Y CA 2.211 60.328 58.100 0.028 0.000 1.179 49 Y CB -0.342 38.130 38.460 0.019 0.000 0.973 49 Y HN 0.215 nan 8.280 nan 0.000 0.519 50 R N -1.066 119.295 120.500 -0.232 0.000 2.200 50 R HA -0.021 4.290 4.340 -0.049 0.000 0.208 50 R C 2.704 178.866 176.300 -0.230 0.000 1.033 50 R CA 0.775 56.660 56.100 -0.358 0.000 1.000 50 R CB -0.270 29.909 30.300 -0.202 0.000 0.906 50 R HN 0.200 nan 8.270 nan 0.000 0.462 51 S N -0.396 115.216 115.700 -0.147 0.000 2.382 51 S HA -0.160 4.280 4.470 -0.049 0.000 0.228 51 S C 1.812 176.279 174.600 -0.220 0.000 1.027 51 S CA 1.152 59.262 58.200 -0.149 0.000 0.991 51 S CB -0.135 63.004 63.200 -0.101 0.000 0.823 51 S HN 0.495 nan 8.310 nan 0.000 0.469 52 C N 0.807 120.004 119.300 -0.172 0.000 2.466 52 C HA 0.159 4.589 4.460 -0.049 0.000 0.278 52 C C 2.492 177.424 174.990 -0.097 0.000 1.288 52 C CA 0.121 59.056 59.018 -0.138 0.000 1.722 52 C CB -1.444 26.415 27.740 0.198 0.000 2.017 52 C HN 0.561 nan 8.230 nan 0.000 0.488 53 L N 0.795 121.910 121.223 -0.180 0.000 2.013 53 L HA -0.256 4.055 4.340 -0.049 0.000 0.212 53 L C 2.737 179.545 176.870 -0.103 0.000 1.073 53 L CA 1.931 56.673 54.840 -0.164 0.000 0.753 53 L CB -0.670 41.169 42.059 -0.367 0.000 0.890 53 L HN 0.423 nan 8.230 nan 0.000 0.432 54 A N -0.506 122.216 122.820 -0.163 0.000 1.819 54 A HA -0.222 4.069 4.320 -0.049 0.000 0.215 54 A C 2.309 179.807 177.584 -0.143 0.000 1.226 54 A CA 1.331 53.286 52.037 -0.135 0.000 0.608 54 A CB -0.842 18.073 19.000 -0.142 0.000 0.877 54 A HN 0.274 nan 8.150 nan 0.000 0.452 55 R N -0.670 119.680 120.500 -0.250 0.000 2.165 55 R HA -0.188 4.122 4.340 -0.049 0.000 0.254 55 R C -0.060 176.083 176.300 -0.263 0.000 1.153 55 R CA 1.501 57.402 56.100 -0.331 0.000 0.971 55 R CB -0.743 29.220 30.300 -0.562 0.000 0.878 55 R HN 0.422 nan 8.270 nan 0.000 0.449 56 F N 0.000 119.934 119.950 -0.027 0.000 0.000 56 F HA 0.000 4.498 4.527 -0.049 0.000 0.000 56 F CA 0.000 57.989 58.000 -0.017 0.000 0.000 56 F CB 0.000 38.995 39.000 -0.009 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000