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 2ijj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARYIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 T N -1.004 113.523 114.554 -0.046 0.000 2.860 2 T HA 0.345 4.696 4.350 0.001 0.000 0.299 2 T C 1.446 176.096 174.700 -0.083 0.000 1.045 2 T CA 0.261 62.322 62.100 -0.065 0.000 1.071 2 T CB 1.787 70.604 68.868 -0.086 0.000 0.985 2 T HN 0.108 nan 8.240 nan 0.000 0.537 3 K N 0.982 121.343 120.400 -0.065 0.000 2.020 3 K HA -0.219 4.102 4.320 0.001 0.000 0.212 3 K C 2.601 179.147 176.600 -0.089 0.000 1.050 3 K CA 2.021 58.272 56.287 -0.060 0.000 0.929 3 K CB -0.274 32.200 32.500 -0.044 0.000 0.714 3 K HN 0.678 nan 8.250 nan 0.000 0.443 4 Q N 0.714 120.447 119.800 -0.111 0.000 2.096 4 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 4 Q C 2.086 177.948 176.000 -0.230 0.000 0.982 4 Q CA 1.539 57.260 55.803 -0.137 0.000 0.850 4 Q CB -0.034 28.623 28.738 -0.134 0.000 0.901 4 Q HN 0.345 nan 8.270 nan 0.000 0.422 5 E N 0.159 120.149 120.200 -0.349 0.000 2.070 5 E HA -0.212 4.139 4.350 0.001 0.000 0.197 5 E C 1.964 178.347 176.600 -0.362 0.000 1.004 5 E CA 1.108 57.103 56.400 -0.675 0.000 0.805 5 E CB 0.148 29.459 29.700 -0.648 0.000 0.744 5 E HN 0.180 nan 8.360 nan 0.000 0.451 6 K N -0.155 120.160 120.400 -0.143 0.000 2.057 6 K HA -0.066 4.255 4.320 0.001 0.000 0.206 6 K C 2.273 178.877 176.600 0.007 0.000 1.050 6 K CA 1.355 57.632 56.287 -0.017 0.000 0.935 6 K CB -0.464 32.032 32.500 -0.006 0.000 0.715 6 K HN 0.158 nan 8.250 nan 0.000 0.439 7 T N 1.753 116.290 114.554 -0.027 0.000 2.720 7 T HA -0.150 4.200 4.350 0.001 0.000 0.268 7 T C 2.114 176.833 174.700 0.033 0.000 1.037 7 T CA 1.552 63.651 62.100 -0.001 0.000 1.144 7 T CB -0.264 68.592 68.868 -0.020 0.000 0.864 7 T HN 0.322 nan 8.240 nan 0.000 0.444 8 A N 1.392 124.214 122.820 0.003 0.000 1.873 8 A HA 0.020 4.341 4.320 0.001 0.000 0.215 8 A C 2.272 179.967 177.584 0.184 0.000 1.186 8 A CA 1.324 53.404 52.037 0.071 0.000 0.616 8 A CB -0.885 18.126 19.000 0.018 0.000 0.823 8 A HN 0.394 nan 8.150 nan 0.000 0.442 9 L N 0.468 121.833 121.223 0.236 0.000 2.042 9 L HA -0.196 4.145 4.340 0.001 0.000 0.210 9 L C 1.848 178.873 176.870 0.259 0.000 1.076 9 L CA 2.512 57.523 54.840 0.285 0.000 0.749 9 L CB -0.879 41.352 42.059 0.288 0.000 0.893 9 L HN 0.375 nan 8.230 nan 0.000 0.432 10 N N -0.825 117.985 118.700 0.184 0.000 2.104 10 N HA -0.234 4.507 4.740 0.001 0.000 0.190 10 N C 1.858 177.479 175.510 0.186 0.000 1.024 10 N CA 1.961 55.108 53.050 0.161 0.000 0.853 10 N CB -0.355 38.183 38.487 0.085 0.000 1.008 10 N HN 0.462 nan 8.380 nan 0.000 0.424 11 M N 0.118 119.826 119.600 0.180 0.000 2.117 11 M HA -0.101 4.380 4.480 0.001 0.000 0.262 11 M C 1.863 178.285 176.300 0.203 0.000 1.065 11 M CA 1.506 56.937 55.300 0.218 0.000 1.114 11 M CB -0.046 32.651 32.600 0.160 0.000 1.361 11 M HN 0.203 nan 8.290 nan 0.000 0.408 12 A N 0.409 123.349 122.820 0.201 0.000 1.908 12 A HA -0.244 4.077 4.320 0.001 0.000 0.218 12 A C 2.175 179.887 177.584 0.213 0.000 1.181 12 A CA 2.081 54.241 52.037 0.205 0.000 0.627 12 A CB -0.826 18.320 19.000 0.243 0.000 0.818 12 A HN 0.626 nan 8.150 nan 0.000 0.445 13 R N -2.055 118.593 120.500 0.247 0.000 2.092 13 R HA -0.142 4.198 4.340 0.001 0.000 0.231 13 R C 2.081 178.412 176.300 0.051 0.000 1.119 13 R CA 1.594 57.672 56.100 -0.036 0.000 0.970 13 R CB -0.428 29.852 30.300 -0.033 0.000 0.864 13 R HN 0.728 nan 8.270 nan 0.000 0.440 14 Y N 0.549 120.846 120.300 -0.005 0.000 2.181 14 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 14 Y C 1.949 177.848 175.900 -0.002 0.000 1.146 14 Y CA 1.507 59.603 58.100 -0.005 0.000 1.164 14 Y CB -0.010 38.457 38.460 0.012 0.000 0.982 14 Y HN 0.029 nan 8.280 nan 0.000 0.515 15 I N 0.292 120.814 120.570 -0.082 0.000 2.226 15 I HA -0.314 3.857 4.170 0.001 0.000 0.245 15 I C 2.683 178.753 176.117 -0.078 0.000 1.100 15 I CA 1.440 62.640 61.300 -0.166 0.000 1.374 15 I CB -0.445 37.504 38.000 -0.085 0.000 1.057 15 I HN 0.191 nan 8.210 nan 0.000 0.413 16 R N 0.649 121.134 120.500 -0.026 0.000 2.091 16 R HA -0.183 4.158 4.340 0.001 0.000 0.238 16 R C 2.392 178.733 176.300 0.067 0.000 1.136 16 R CA 2.030 58.135 56.100 0.009 0.000 0.959 16 R CB -0.106 30.149 30.300 -0.075 0.000 0.856 16 R HN 0.236 nan 8.270 nan 0.000 0.437 17 S N 0.425 116.135 115.700 0.016 0.000 2.368 17 S HA -0.103 4.368 4.470 0.001 0.000 0.224 17 S C 1.773 176.372 174.600 -0.003 0.000 1.029 17 S CA 0.825 59.041 58.200 0.027 0.000 0.988 17 S CB -0.088 63.153 63.200 0.069 0.000 0.838 17 S HN 0.377 nan 8.310 nan 0.000 0.462 18 Q N 0.764 120.522 119.800 -0.070 0.000 2.170 18 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 18 Q C 2.600 178.568 176.000 -0.054 0.000 0.976 18 Q CA 1.798 57.537 55.803 -0.107 0.000 0.858 18 Q CB -0.925 27.661 28.738 -0.253 0.000 0.907 18 Q HN 0.812 nan 8.270 nan 0.000 0.433 19 T N -1.379 113.166 114.554 -0.015 0.000 2.867 19 T HA -0.061 4.290 4.350 0.001 0.000 0.268 19 T C 2.011 176.705 174.700 -0.009 0.000 1.057 19 T CA 0.709 62.821 62.100 0.021 0.000 1.136 19 T CB -0.314 68.614 68.868 0.099 0.000 0.874 19 T HN 0.150 nan 8.240 nan 0.000 0.466 20 L N 0.667 121.867 121.223 -0.038 0.000 2.156 20 L HA -0.012 4.329 4.340 0.001 0.000 0.208 20 L C 3.127 179.955 176.870 -0.070 0.000 1.095 20 L CA 1.312 56.080 54.840 -0.119 0.000 0.770 20 L CB -0.999 40.958 42.059 -0.171 0.000 0.914 20 L HN 0.322 nan 8.230 nan 0.000 0.439 21 T N 0.365 114.894 114.554 -0.042 0.000 2.737 21 T HA -0.174 4.177 4.350 0.001 0.000 0.265 21 T C 1.836 176.519 174.700 -0.028 0.000 1.038 21 T CA 1.161 63.244 62.100 -0.028 0.000 1.144 21 T CB -0.214 68.646 68.868 -0.013 0.000 0.866 21 T HN 0.086 nan 8.240 nan 0.000 0.434 22 L N 1.207 122.413 121.223 -0.029 0.000 2.083 22 L HA 0.058 4.399 4.340 0.001 0.000 0.209 22 L C 2.109 178.965 176.870 -0.023 0.000 1.083 22 L CA 1.340 56.166 54.840 -0.023 0.000 0.752 22 L CB -0.957 41.089 42.059 -0.021 0.000 0.899 22 L HN 0.163 nan 8.230 nan 0.000 0.433 23 L N -0.313 120.891 121.223 -0.031 0.000 2.012 23 L HA -0.201 4.140 4.340 0.001 0.000 0.210 23 L C 2.524 179.374 176.870 -0.033 0.000 1.073 23 L CA 1.954 56.773 54.840 -0.034 0.000 0.748 23 L CB -0.987 41.036 42.059 -0.060 0.000 0.891 23 L HN 0.447 nan 8.230 nan 0.000 0.431 24 E N -0.046 120.131 120.200 -0.038 0.000 2.072 24 E HA -0.243 4.108 4.350 0.001 0.000 0.191 24 E C 2.136 178.724 176.600 -0.020 0.000 0.985 24 E CA 1.302 57.684 56.400 -0.030 0.000 0.801 24 E CB 0.014 29.695 29.700 -0.031 0.000 0.750 24 E HN 0.564 nan 8.360 nan 0.000 0.452 25 K N 0.233 120.622 120.400 -0.018 0.000 2.063 25 K HA -0.116 4.205 4.320 0.001 0.000 0.208 25 K C 2.425 179.019 176.600 -0.011 0.000 1.048 25 K CA 1.191 57.471 56.287 -0.013 0.000 0.928 25 K CB -0.150 32.343 32.500 -0.011 0.000 0.713 25 K HN 0.172 nan 8.250 nan 0.000 0.442 26 L N 1.096 122.312 121.223 -0.012 0.000 2.056 26 L HA -0.180 4.161 4.340 0.001 0.000 0.207 26 L C 1.966 178.831 176.870 -0.009 0.000 1.078 26 L CA 0.846 55.680 54.840 -0.009 0.000 0.749 26 L CB -0.489 41.565 42.059 -0.008 0.000 0.901 26 L HN 0.209 nan 8.230 nan 0.000 0.433 27 N N 0.336 119.029 118.700 -0.012 0.000 2.104 27 N HA -0.208 4.533 4.740 0.001 0.000 0.190 27 N C 1.713 177.217 175.510 -0.010 0.000 1.024 27 N CA 1.349 54.392 53.050 -0.012 0.000 0.853 27 N CB -0.204 38.274 38.487 -0.016 0.000 1.008 27 N HN 0.408 nan 8.380 nan 0.000 0.424 28 E N 0.362 120.556 120.200 -0.010 0.000 2.110 28 E HA -0.074 4.277 4.350 0.001 0.000 0.193 28 E C 1.683 178.279 176.600 -0.006 0.000 0.988 28 E CA 0.538 56.933 56.400 -0.008 0.000 0.804 28 E CB -0.100 29.596 29.700 -0.008 0.000 0.745 28 E HN 0.314 nan 8.360 nan 0.000 0.458 29 L N 0.873 122.092 121.223 -0.006 0.000 2.552 29 L HA -0.071 4.270 4.340 0.001 0.000 0.227 29 L C -0.142 176.726 176.870 -0.004 0.000 1.146 29 L CA 0.138 54.975 54.840 -0.005 0.000 0.858 29 L CB -0.090 41.966 42.059 -0.004 0.000 0.969 29 L HN 0.092 nan 8.230 nan 0.000 0.451 30 D N -0.011 120.386 120.400 -0.005 0.000 2.751 30 D HA -0.198 4.443 4.640 0.001 0.000 0.233 30 D C 0.491 176.790 176.300 -0.003 0.000 1.149 30 D CA 0.982 54.980 54.000 -0.004 0.000 0.682 30 D CB -0.841 39.957 40.800 -0.003 0.000 1.068 30 D HN 0.363 nan 8.370 nan 0.000 0.429 31 A N 0.449 123.267 122.820 -0.003 0.000 3.094 31 A HA 0.304 4.625 4.320 0.001 0.000 0.288 31 A C 1.141 178.724 177.584 -0.002 0.000 1.519 31 A CA -0.431 51.605 52.037 -0.002 0.000 1.227 31 A CB 0.298 19.296 19.000 -0.002 0.000 1.175 31 A HN -0.096 nan 8.150 nan 0.000 0.568 32 D N 0.457 120.856 120.400 -0.001 0.000 2.123 32 D HA -0.179 4.461 4.640 0.001 0.000 0.196 32 D C 1.732 178.032 176.300 0.001 0.000 0.992 32 D CA 1.748 55.748 54.000 -0.001 0.000 0.833 32 D CB 0.107 40.907 40.800 -0.001 0.000 0.954 32 D HN 0.769 nan 8.370 nan 0.000 0.455 33 E N -0.193 120.008 120.200 0.002 0.000 2.051 33 E HA -0.223 4.128 4.350 0.001 0.000 0.192 33 E C 1.893 178.495 176.600 0.005 0.000 0.991 33 E CA 0.965 57.367 56.400 0.003 0.000 0.799 33 E CB 0.165 29.867 29.700 0.003 0.000 0.748 33 E HN 0.141 nan 8.360 nan 0.000 0.449 34 Q N 0.131 119.933 119.800 0.003 0.000 2.079 34 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 34 Q C 1.928 177.931 176.000 0.005 0.000 0.974 34 Q CA 1.582 57.388 55.803 0.004 0.000 0.840 34 Q CB -0.385 28.354 28.738 0.002 0.000 0.898 34 Q HN 0.335 nan 8.270 nan 0.000 0.430 35 A N 1.125 123.946 122.820 0.002 0.000 1.883 35 A HA -0.241 4.080 4.320 0.001 0.000 0.217 35 A C 1.619 179.207 177.584 0.007 0.000 1.186 35 A CA 1.905 53.943 52.037 0.001 0.000 0.624 35 A CB -0.667 18.331 19.000 -0.003 0.000 0.822 35 A HN 0.288 nan 8.150 nan 0.000 0.444 36 D N 0.123 120.528 120.400 0.008 0.000 2.117 36 D HA -0.124 4.517 4.640 0.001 0.000 0.197 36 D C 1.842 178.153 176.300 0.019 0.000 0.987 36 D CA 1.285 55.292 54.000 0.012 0.000 0.829 36 D CB -0.450 40.355 40.800 0.009 0.000 0.961 36 D HN 0.550 nan 8.370 nan 0.000 0.460 37 I N 0.400 120.981 120.570 0.018 0.000 2.208 37 I HA -0.280 3.891 4.170 0.001 0.000 0.245 37 I C 2.701 178.840 176.117 0.036 0.000 1.097 37 I CA 0.656 61.971 61.300 0.026 0.000 1.363 37 I CB -0.276 37.737 38.000 0.021 0.000 1.051 37 I HN 0.110 nan 8.210 nan 0.000 0.413 38 C N 0.869 120.187 119.300 0.029 0.000 2.425 38 C HA -0.168 4.293 4.460 0.001 0.000 0.277 38 C C 2.807 177.833 174.990 0.061 0.000 1.280 38 C CA 1.255 60.294 59.018 0.036 0.000 1.744 38 C CB -0.965 26.785 27.740 0.017 0.000 1.989 38 C HN 0.499 nan 8.230 nan 0.000 0.491 39 E N -0.129 120.101 120.200 0.049 0.000 2.051 39 E HA -0.207 4.143 4.350 0.001 0.000 0.192 39 E C 2.321 178.983 176.600 0.103 0.000 0.991 39 E CA 1.524 57.964 56.400 0.066 0.000 0.799 39 E CB -0.247 29.475 29.700 0.037 0.000 0.748 39 E HN 0.683 nan 8.360 nan 0.000 0.449 40 S N 0.253 115.996 115.700 0.072 0.000 2.382 40 S HA -0.163 4.308 4.470 0.001 0.000 0.228 40 S C 2.065 176.725 174.600 0.099 0.000 1.027 40 S CA 0.967 59.206 58.200 0.064 0.000 0.991 40 S CB -0.248 62.974 63.200 0.036 0.000 0.823 40 S HN 0.289 nan 8.310 nan 0.000 0.469 41 L N 1.996 123.283 121.223 0.107 0.000 2.046 41 L HA -0.102 4.239 4.340 0.001 0.000 0.208 41 L C 2.465 179.407 176.870 0.120 0.000 1.077 41 L CA 2.433 57.344 54.840 0.119 0.000 0.747 41 L CB -0.947 41.157 42.059 0.074 0.000 0.896 41 L HN 0.569 nan 8.230 nan 0.000 0.432 42 H N -0.771 118.322 119.070 0.039 0.000 2.319 42 H HA -0.186 4.370 4.556 0.001 0.000 0.299 42 H C 1.620 176.979 175.328 0.052 0.000 1.092 42 H CA 2.067 58.133 56.048 0.029 0.000 1.302 42 H CB 0.093 29.861 29.762 0.010 0.000 1.373 42 H HN 0.384 nan 8.280 nan 0.000 0.497 43 D N -0.461 119.936 120.400 -0.005 0.000 2.123 43 D HA -0.157 4.484 4.640 0.001 0.000 0.196 43 D C 2.221 178.514 176.300 -0.011 0.000 0.992 43 D CA 1.289 55.260 54.000 -0.048 0.000 0.833 43 D CB -0.670 40.144 40.800 0.023 0.000 0.954 43 D HN 0.609 nan 8.370 nan 0.000 0.455 44 H N -0.450 118.583 119.070 -0.061 0.000 2.357 44 H HA -0.007 4.550 4.556 0.002 0.000 0.301 44 H C 1.943 177.239 175.328 -0.054 0.000 1.082 44 H CA 1.003 57.025 56.048 -0.044 0.000 1.342 44 H CB 0.249 29.999 29.762 -0.020 0.000 1.389 44 H HN 0.120 nan 8.280 nan 0.000 0.511 45 A N 0.279 123.108 122.820 0.014 0.000 1.969 45 A HA -0.194 4.127 4.320 0.001 0.000 0.218 45 A C 1.987 179.553 177.584 -0.031 0.000 1.169 45 A CA 1.835 53.848 52.037 -0.039 0.000 0.635 45 A CB -0.412 18.560 19.000 -0.047 0.000 0.810 45 A HN 0.582 nan 8.150 nan 0.000 0.445 46 D N -0.569 119.751 120.400 -0.132 0.000 2.117 46 D HA -0.188 4.453 4.640 0.001 0.000 0.198 46 D C 1.933 178.255 176.300 0.036 0.000 0.982 46 D CA 1.424 55.379 54.000 -0.074 0.000 0.828 46 D CB -0.159 40.517 40.800 -0.206 0.000 0.967 46 D HN 0.598 nan 8.370 nan 0.000 0.464 47 E N -0.460 119.757 120.200 0.028 0.000 2.049 47 E HA -0.232 4.119 4.350 0.001 0.000 0.198 47 E C 2.122 178.744 176.600 0.037 0.000 1.007 47 E CA 0.989 57.415 56.400 0.043 0.000 0.809 47 E CB -0.238 29.506 29.700 0.074 0.000 0.749 47 E HN 0.321 nan 8.360 nan 0.000 0.450 48 L N 0.504 121.759 121.223 0.053 0.000 2.046 48 L HA -0.185 4.156 4.340 0.001 0.000 0.208 48 L C 2.341 179.224 176.870 0.022 0.000 1.077 48 L CA 2.001 56.854 54.840 0.023 0.000 0.747 48 L CB -0.973 41.092 42.059 0.010 0.000 0.896 48 L HN 0.306 nan 8.230 nan 0.000 0.432 49 Y N 0.517 120.797 120.300 -0.034 0.000 2.114 49 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 49 Y C 2.674 178.551 175.900 -0.039 0.000 1.143 49 Y CA 2.028 60.114 58.100 -0.022 0.000 1.135 49 Y CB -0.309 38.143 38.460 -0.012 0.000 0.980 49 Y HN 0.133 nan 8.280 nan 0.000 0.499 50 R N -0.524 119.880 120.500 -0.160 0.000 2.127 50 R HA -0.169 4.172 4.340 0.001 0.000 0.238 50 R C 2.718 178.864 176.300 -0.257 0.000 1.134 50 R CA 1.359 57.315 56.100 -0.240 0.000 0.975 50 R CB -0.584 29.681 30.300 -0.058 0.000 0.865 50 R HN 0.350 nan 8.270 nan 0.000 0.447 51 S N 0.140 115.720 115.700 -0.200 0.000 2.355 51 S HA -0.153 4.318 4.470 0.001 0.000 0.222 51 S C 2.108 176.491 174.600 -0.361 0.000 1.031 51 S CA 1.224 59.293 58.200 -0.218 0.000 0.993 51 S CB -0.231 62.882 63.200 -0.144 0.000 0.859 51 S HN 0.482 nan 8.310 nan 0.000 0.453 52 C N 1.475 120.539 119.300 -0.394 0.000 2.413 52 C HA 0.012 4.473 4.460 0.001 0.000 0.276 52 C C 2.536 177.195 174.990 -0.552 0.000 1.248 52 C CA 0.682 59.345 59.018 -0.591 0.000 1.742 52 C CB -1.555 26.049 27.740 -0.227 0.000 2.017 52 C HN 0.625 nan 8.230 nan 0.000 0.481 53 L N 1.196 122.132 121.223 -0.478 0.000 2.027 53 L HA -0.128 4.213 4.340 0.001 0.000 0.206 53 L C 2.775 179.488 176.870 -0.261 0.000 1.074 53 L CA 2.117 56.725 54.840 -0.388 0.000 0.745 53 L CB -0.910 40.797 42.059 -0.586 0.000 0.898 53 L HN 0.342 nan 8.230 nan 0.000 0.433 54 A N -0.134 122.528 122.820 -0.264 0.000 1.978 54 A HA -0.279 4.042 4.320 0.001 0.000 0.220 54 A C 2.402 179.870 177.584 -0.194 0.000 1.170 54 A CA 2.029 53.954 52.037 -0.187 0.000 0.636 54 A CB -0.521 18.380 19.000 -0.165 0.000 0.810 54 A HN 0.518 nan 8.150 nan 0.000 0.448 55 R N -2.251 118.044 120.500 -0.341 0.000 2.105 55 R HA 0.083 4.424 4.340 0.001 0.000 0.214 55 R C 0.822 177.050 176.300 -0.120 0.000 1.091 55 R CA 0.938 56.837 56.100 -0.335 0.000 1.007 55 R CB -0.032 29.897 30.300 -0.619 0.000 0.912 55 R HN 0.441 nan 8.270 nan 0.000 0.450 56 F N 0.704 120.623 119.950 -0.052 0.000 2.695 56 F HA 0.409 4.937 4.527 0.001 0.000 0.303 56 F C 1.234 177.013 175.800 -0.034 0.000 1.091 56 F CA -0.144 57.834 58.000 -0.037 0.000 1.300 56 F CB -0.353 38.628 39.000 -0.031 0.000 1.071 56 F HN 0.179 nan 8.300 nan 0.000 0.578 57 G N 0.000 108.846 108.800 0.077 0.000 5.446 57 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 57 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 57 G CA 0.000 45.122 45.100 0.037 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925