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 1f4m_1_D DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTILN MARFIRSQAL TILEKANELD ADEIADIAES IHDHADEIYR DATA SEQUENCE SALARFG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.825 174.900 -0.125 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.071 0.000 0.502 2 T N 1.365 115.851 114.554 -0.114 0.000 2.915 2 T HA 0.037 4.386 4.350 -0.002 0.000 0.269 2 T C 2.139 176.756 174.700 -0.138 0.000 1.071 2 T CA 1.611 63.623 62.100 -0.147 0.000 1.132 2 T CB -0.130 68.680 68.868 -0.097 0.000 0.878 2 T HN 0.260 nan 8.240 nan 0.000 0.479 3 K N 0.809 121.151 120.400 -0.096 0.000 2.217 3 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 3 K C 2.506 179.056 176.600 -0.083 0.000 1.051 3 K CA 0.851 57.093 56.287 -0.075 0.000 0.952 3 K CB -0.003 32.467 32.500 -0.051 0.000 0.736 3 K HN 0.428 nan 8.250 nan 0.000 0.453 4 Q N 0.564 120.304 119.800 -0.100 0.000 2.096 4 Q HA -0.112 4.227 4.340 -0.002 0.000 0.197 4 Q C 1.679 177.591 176.000 -0.148 0.000 0.964 4 Q CA 1.128 56.878 55.803 -0.088 0.000 0.838 4 Q CB 0.147 28.846 28.738 -0.065 0.000 0.906 4 Q HN 0.353 nan 8.270 nan 0.000 0.444 5 E N 0.685 120.689 120.200 -0.327 0.000 2.208 5 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 5 E C 1.789 178.198 176.600 -0.318 0.000 0.988 5 E CA 0.689 56.688 56.400 -0.669 0.000 0.828 5 E CB 0.073 28.997 29.700 -1.293 0.000 0.763 5 E HN 0.006 nan 8.360 nan 0.000 0.478 6 K N 0.822 121.107 120.400 -0.192 0.000 2.057 6 K HA -0.059 4.259 4.320 -0.002 0.000 0.206 6 K C 2.057 178.643 176.600 -0.023 0.000 1.050 6 K CA 1.489 57.727 56.287 -0.082 0.000 0.935 6 K CB -0.445 32.013 32.500 -0.069 0.000 0.715 6 K HN -0.045 nan 8.250 nan 0.000 0.439 7 T N 1.081 115.619 114.554 -0.027 0.000 2.788 7 T HA -0.049 4.300 4.350 -0.002 0.000 0.268 7 T C 1.762 176.491 174.700 0.049 0.000 1.044 7 T CA 1.479 63.583 62.100 0.007 0.000 1.139 7 T CB -0.199 68.670 68.868 0.001 0.000 0.867 7 T HN 0.148 nan 8.240 nan 0.000 0.454 8 I N 0.257 120.866 120.570 0.065 0.000 2.286 8 I HA -0.122 4.047 4.170 -0.002 0.000 0.248 8 I C 2.218 178.442 176.117 0.179 0.000 1.115 8 I CA 0.887 62.270 61.300 0.139 0.000 1.392 8 I CB -0.258 37.884 38.000 0.236 0.000 1.065 8 I HN 0.171 nan 8.210 nan 0.000 0.418 9 L N 0.727 122.054 121.223 0.175 0.000 2.068 9 L HA -0.094 4.245 4.340 -0.002 0.000 0.204 9 L C 2.041 179.031 176.870 0.200 0.000 1.076 9 L CA 1.806 56.788 54.840 0.237 0.000 0.753 9 L CB -0.651 41.530 42.059 0.204 0.000 0.910 9 L HN 0.117 nan 8.230 nan 0.000 0.439 10 N N -1.387 117.382 118.700 0.115 0.000 2.166 10 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 10 N C 1.701 177.262 175.510 0.084 0.000 1.019 10 N CA 1.401 54.495 53.050 0.073 0.000 0.856 10 N CB -0.123 38.377 38.487 0.022 0.000 0.993 10 N HN 0.196 nan 8.380 nan 0.000 0.426 11 M N -0.007 119.651 119.600 0.097 0.000 2.123 11 M HA 0.088 4.566 4.480 -0.002 0.000 0.263 11 M C 2.173 178.546 176.300 0.122 0.000 1.069 11 M CA 0.923 56.302 55.300 0.132 0.000 1.133 11 M CB -1.188 31.474 32.600 0.104 0.000 1.356 11 M HN 0.147 nan 8.290 nan 0.000 0.415 12 A N 0.188 123.067 122.820 0.098 0.000 1.940 12 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 12 A C 2.401 179.950 177.584 -0.058 0.000 1.176 12 A CA 1.763 53.839 52.037 0.064 0.000 0.631 12 A CB -0.746 18.342 19.000 0.146 0.000 0.814 12 A HN 0.455 nan 8.150 nan 0.000 0.446 13 R N -1.963 118.449 120.500 -0.147 0.000 2.119 13 R HA -0.064 4.275 4.340 -0.002 0.000 0.222 13 R C 1.863 178.083 176.300 -0.133 0.000 1.088 13 R CA 1.369 57.218 56.100 -0.419 0.000 0.984 13 R CB -0.335 29.614 30.300 -0.585 0.000 0.884 13 R HN 0.512 nan 8.270 nan 0.000 0.447 14 F N 1.197 121.063 119.950 -0.139 0.000 2.234 14 F HA 0.015 4.542 4.527 -0.000 0.000 0.296 14 F C 1.850 177.614 175.800 -0.061 0.000 1.089 14 F CA 0.819 58.769 58.000 -0.083 0.000 1.343 14 F CB -0.135 38.836 39.000 -0.048 0.000 1.040 14 F HN -0.091 nan 8.300 nan 0.000 0.498 15 I N -0.045 120.445 120.570 -0.134 0.000 2.226 15 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 15 I C 2.666 178.664 176.117 -0.199 0.000 1.100 15 I CA 1.232 62.413 61.300 -0.198 0.000 1.374 15 I CB -0.469 37.495 38.000 -0.059 0.000 1.057 15 I HN 0.058 nan 8.210 nan 0.000 0.413 16 R N 0.326 120.726 120.500 -0.166 0.000 2.105 16 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 16 R C 2.509 178.768 176.300 -0.067 0.000 1.135 16 R CA 1.972 57.986 56.100 -0.144 0.000 0.967 16 R CB -0.207 29.951 30.300 -0.236 0.000 0.861 16 R HN 0.253 nan 8.270 nan 0.000 0.442 17 S N -0.106 115.499 115.700 -0.158 0.000 2.371 17 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 17 S C 1.826 176.298 174.600 -0.214 0.000 1.029 17 S CA 1.092 59.203 58.200 -0.150 0.000 0.978 17 S CB -0.010 63.094 63.200 -0.159 0.000 0.833 17 S HN 0.445 nan 8.310 nan 0.000 0.466 18 Q N 0.466 120.036 119.800 -0.384 0.000 2.124 18 Q HA -0.018 4.320 4.340 -0.002 0.000 0.202 18 Q C 2.532 178.431 176.000 -0.170 0.000 0.977 18 Q CA 1.394 56.995 55.803 -0.335 0.000 0.850 18 Q CB -0.429 28.038 28.738 -0.451 0.000 0.901 18 Q HN 0.708 nan 8.270 nan 0.000 0.429 19 A N 0.963 123.709 122.820 -0.123 0.000 1.940 19 A HA -0.165 4.153 4.320 -0.002 0.000 0.219 19 A C 1.998 179.555 177.584 -0.045 0.000 1.176 19 A CA 1.183 53.186 52.037 -0.056 0.000 0.631 19 A CB -0.596 18.406 19.000 0.004 0.000 0.814 19 A HN 0.305 nan 8.150 nan 0.000 0.446 20 L N -0.841 120.359 121.223 -0.039 0.000 2.313 20 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 20 L C 2.445 179.278 176.870 -0.062 0.000 1.119 20 L CA 1.289 56.093 54.840 -0.060 0.000 0.809 20 L CB -0.628 41.396 42.059 -0.058 0.000 0.933 20 L HN 0.333 nan 8.230 nan 0.000 0.449 21 T N 0.057 114.571 114.554 -0.067 0.000 2.904 21 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 21 T C 1.959 176.628 174.700 -0.051 0.000 1.059 21 T CA 0.980 63.045 62.100 -0.058 0.000 1.137 21 T CB 0.040 68.867 68.868 -0.067 0.000 0.879 21 T HN 0.179 nan 8.240 nan 0.000 0.467 22 I N 0.781 121.318 120.570 -0.056 0.000 2.163 22 I HA -0.086 4.083 4.170 -0.002 0.000 0.240 22 I C 2.425 178.516 176.117 -0.043 0.000 1.081 22 I CA 0.952 62.225 61.300 -0.046 0.000 1.353 22 I CB -0.420 37.552 38.000 -0.047 0.000 1.054 22 I HN 0.191 nan 8.210 nan 0.000 0.407 23 L N 0.842 122.035 121.223 -0.050 0.000 1.997 23 L HA -0.299 4.040 4.340 -0.002 0.000 0.216 23 L C 2.711 179.553 176.870 -0.047 0.000 1.074 23 L CA 1.809 56.617 54.840 -0.053 0.000 0.763 23 L CB -0.352 41.664 42.059 -0.072 0.000 0.890 23 L HN 0.283 nan 8.230 nan 0.000 0.434 24 E N 0.267 120.439 120.200 -0.046 0.000 2.077 24 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 24 E C 2.145 178.727 176.600 -0.030 0.000 0.989 24 E CA 1.347 57.724 56.400 -0.038 0.000 0.800 24 E CB -0.181 29.498 29.700 -0.036 0.000 0.746 24 E HN 0.550 nan 8.360 nan 0.000 0.452 25 K N 0.370 120.753 120.400 -0.029 0.000 2.217 25 K HA 0.040 4.359 4.320 -0.002 0.000 0.202 25 K C 1.989 178.576 176.600 -0.022 0.000 1.051 25 K CA 0.871 57.144 56.287 -0.023 0.000 0.952 25 K CB 0.018 32.505 32.500 -0.022 0.000 0.736 25 K HN 0.040 nan 8.250 nan 0.000 0.453 26 A N 1.369 124.174 122.820 -0.026 0.000 2.014 26 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 26 A C 1.854 179.424 177.584 -0.023 0.000 1.163 26 A CA 1.082 53.104 52.037 -0.024 0.000 0.652 26 A CB -0.273 18.711 19.000 -0.028 0.000 0.808 26 A HN 0.210 nan 8.150 nan 0.000 0.449 27 N N -0.082 118.603 118.700 -0.025 0.000 2.216 27 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 27 N C 1.521 177.020 175.510 -0.019 0.000 1.017 27 N CA 1.298 54.334 53.050 -0.023 0.000 0.861 27 N CB -0.125 38.346 38.487 -0.026 0.000 0.986 27 N HN 0.633 nan 8.380 nan 0.000 0.428 28 E N 0.447 120.637 120.200 -0.018 0.000 2.204 28 E HA -0.093 4.255 4.350 -0.002 0.000 0.195 28 E C 1.497 178.089 176.600 -0.013 0.000 0.990 28 E CA 0.632 57.024 56.400 -0.014 0.000 0.821 28 E CB 0.066 29.758 29.700 -0.014 0.000 0.750 28 E HN 0.380 nan 8.360 nan 0.000 0.477 29 L N 0.111 121.326 121.223 -0.014 0.000 2.585 29 L HA 0.097 4.436 4.340 -0.002 0.000 0.226 29 L C 0.274 177.137 176.870 -0.012 0.000 1.113 29 L CA -0.110 54.722 54.840 -0.012 0.000 0.876 29 L CB 0.063 42.114 42.059 -0.012 0.000 1.072 29 L HN 0.038 nan 8.230 nan 0.000 0.468 30 D N 1.140 121.532 120.400 -0.013 0.000 2.772 30 D HA -0.201 4.437 4.640 -0.002 0.000 0.233 30 D C 0.339 176.631 176.300 -0.013 0.000 1.143 30 D CA 0.750 54.742 54.000 -0.013 0.000 0.700 30 D CB -0.367 40.427 40.800 -0.011 0.000 1.076 30 D HN 0.357 nan 8.370 nan 0.000 0.430 31 A N 0.761 123.573 122.820 -0.015 0.000 2.798 31 A HA 0.330 4.649 4.320 -0.002 0.000 0.316 31 A C 1.201 178.775 177.584 -0.017 0.000 1.506 31 A CA -0.289 51.739 52.037 -0.014 0.000 1.162 31 A CB 0.405 19.396 19.000 -0.015 0.000 1.138 31 A HN 0.202 nan 8.150 nan 0.000 0.532 32 D N 1.320 121.711 120.400 -0.015 0.000 2.178 32 D HA -0.152 4.486 4.640 -0.002 0.000 0.202 32 D C 1.518 177.807 176.300 -0.018 0.000 0.974 32 D CA 1.593 55.583 54.000 -0.017 0.000 0.841 32 D CB 0.099 40.890 40.800 -0.014 0.000 0.953 32 D HN 0.789 nan 8.370 nan 0.000 0.478 33 E N 0.427 120.617 120.200 -0.015 0.000 2.072 33 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 33 E C 2.329 178.917 176.600 -0.020 0.000 0.985 33 E CA 0.423 56.813 56.400 -0.016 0.000 0.801 33 E CB -0.003 29.690 29.700 -0.012 0.000 0.750 33 E HN 0.294 nan 8.360 nan 0.000 0.452 34 I N 1.265 121.823 120.570 -0.020 0.000 2.315 34 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 34 I C 2.539 178.637 176.117 -0.030 0.000 1.117 34 I CA 0.733 62.019 61.300 -0.024 0.000 1.404 34 I CB -0.272 37.715 38.000 -0.022 0.000 1.071 34 I HN 0.087 nan 8.210 nan 0.000 0.419 35 A N 0.638 123.440 122.820 -0.029 0.000 1.902 35 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 35 A C 1.942 179.503 177.584 -0.039 0.000 1.181 35 A CA 2.050 54.066 52.037 -0.035 0.000 0.623 35 A CB -0.549 18.432 19.000 -0.032 0.000 0.818 35 A HN 0.324 nan 8.150 nan 0.000 0.443 36 D N 0.025 120.405 120.400 -0.033 0.000 2.144 36 D HA -0.097 4.542 4.640 -0.002 0.000 0.199 36 D C 1.851 178.124 176.300 -0.046 0.000 0.984 36 D CA 1.119 55.098 54.000 -0.035 0.000 0.834 36 D CB -0.323 40.462 40.800 -0.025 0.000 0.955 36 D HN 0.543 nan 8.370 nan 0.000 0.465 37 I N 0.953 121.495 120.570 -0.046 0.000 2.315 37 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 37 I C 2.451 178.525 176.117 -0.072 0.000 1.117 37 I CA 0.732 61.995 61.300 -0.061 0.000 1.404 37 I CB -0.229 37.744 38.000 -0.046 0.000 1.071 37 I HN -0.088 nan 8.210 nan 0.000 0.419 38 A N 0.748 123.535 122.820 -0.054 0.000 1.902 38 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 38 A C 2.226 179.787 177.584 -0.038 0.000 1.181 38 A CA 2.120 54.128 52.037 -0.048 0.000 0.623 38 A CB -0.551 18.422 19.000 -0.046 0.000 0.818 38 A HN 0.406 nan 8.150 nan 0.000 0.443 39 E N 0.026 120.198 120.200 -0.047 0.000 2.110 39 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 39 E C 2.176 178.767 176.600 -0.014 0.000 0.988 39 E CA 1.525 57.904 56.400 -0.035 0.000 0.804 39 E CB -0.358 29.312 29.700 -0.050 0.000 0.745 39 E HN 0.501 nan 8.360 nan 0.000 0.458 40 S N -0.714 114.928 115.700 -0.096 0.000 2.368 40 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 40 S C 1.953 176.321 174.600 -0.388 0.000 1.029 40 S CA 1.134 59.185 58.200 -0.248 0.000 0.988 40 S CB -0.332 62.690 63.200 -0.298 0.000 0.838 40 S HN 0.388 nan 8.310 nan 0.000 0.462 41 I N 1.395 121.829 120.570 -0.227 0.000 2.394 41 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 41 I C 2.636 178.727 176.117 -0.044 0.000 1.136 41 I CA 1.533 62.745 61.300 -0.147 0.000 1.425 41 I CB -0.624 37.330 38.000 -0.077 0.000 1.079 41 I HN 0.525 nan 8.210 nan 0.000 0.425 42 H N 1.540 120.556 119.070 -0.091 0.000 2.353 42 H HA -0.186 4.369 4.556 -0.002 0.000 0.300 42 H C 1.469 176.795 175.328 -0.005 0.000 1.090 42 H CA 2.004 58.022 56.048 -0.051 0.000 1.327 42 H CB 0.007 29.738 29.762 -0.051 0.000 1.383 42 H HN 0.286 nan 8.280 nan 0.000 0.508 43 D N -0.161 120.287 120.400 0.080 0.000 2.144 43 D HA -0.092 4.547 4.640 -0.002 0.000 0.200 43 D C 2.235 178.622 176.300 0.144 0.000 0.978 43 D CA 1.004 55.062 54.000 0.097 0.000 0.833 43 D CB -0.551 40.354 40.800 0.175 0.000 0.961 43 D HN 0.664 nan 8.370 nan 0.000 0.470 44 H N 0.140 119.202 119.070 -0.012 0.000 2.395 44 H HA 0.087 4.642 4.556 -0.002 0.000 0.299 44 H C 2.009 177.325 175.328 -0.020 0.000 1.070 44 H CA 0.753 56.795 56.048 -0.009 0.000 1.356 44 H CB 0.286 30.049 29.762 0.001 0.000 1.401 44 H HN 0.091 nan 8.280 nan 0.000 0.524 45 A N 0.963 123.832 122.820 0.082 0.000 1.930 45 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 45 A C 1.933 179.525 177.584 0.014 0.000 1.175 45 A CA 1.748 53.799 52.037 0.024 0.000 0.627 45 A CB -0.269 18.707 19.000 -0.040 0.000 0.815 45 A HN 0.310 nan 8.150 nan 0.000 0.443 46 D N -0.386 119.979 120.400 -0.059 0.000 2.178 46 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 46 D C 1.839 178.186 176.300 0.079 0.000 0.980 46 D CA 1.153 55.144 54.000 -0.015 0.000 0.842 46 D CB -0.003 40.710 40.800 -0.146 0.000 0.948 46 D HN 0.382 nan 8.370 nan 0.000 0.472 47 E N -0.151 120.079 120.200 0.051 0.000 2.158 47 E HA -0.038 4.310 4.350 -0.002 0.000 0.191 47 E C 2.417 179.036 176.600 0.031 0.000 0.982 47 E CA 0.206 56.624 56.400 0.030 0.000 0.823 47 E CB 0.005 29.707 29.700 0.004 0.000 0.766 47 E HN 0.469 nan 8.360 nan 0.000 0.468 48 I N 0.365 120.971 120.570 0.060 0.000 2.252 48 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 48 I C 2.441 178.629 176.117 0.118 0.000 1.102 48 I CA 0.964 62.304 61.300 0.068 0.000 1.385 48 I CB -0.303 37.748 38.000 0.085 0.000 1.064 48 I HN 0.055 nan 8.210 nan 0.000 0.414 49 Y N 2.195 122.497 120.300 0.003 0.000 2.114 49 Y HA -0.255 4.294 4.550 -0.002 0.000 0.284 49 Y C 2.691 178.596 175.900 0.009 0.000 1.143 49 Y CA 1.576 59.685 58.100 0.016 0.000 1.135 49 Y CB -0.459 38.002 38.460 0.001 0.000 0.980 49 Y HN -0.028 nan 8.280 nan 0.000 0.499 50 R N -0.436 120.017 120.500 -0.079 0.000 2.082 50 R HA -0.162 4.176 4.340 -0.002 0.000 0.234 50 R C 2.515 178.727 176.300 -0.147 0.000 1.136 50 R CA 1.878 57.872 56.100 -0.176 0.000 0.935 50 R CB -0.810 29.445 30.300 -0.075 0.000 0.842 50 R HN 0.220 nan 8.270 nan 0.000 0.430 51 S N 0.664 116.307 115.700 -0.096 0.000 2.372 51 S HA -0.234 4.235 4.470 -0.002 0.000 0.227 51 S C 2.052 176.540 174.600 -0.187 0.000 1.044 51 S CA 1.538 59.664 58.200 -0.123 0.000 1.050 51 S CB -0.320 62.819 63.200 -0.103 0.000 0.901 51 S HN 0.537 nan 8.310 nan 0.000 0.447 52 A N 0.418 123.155 122.820 -0.139 0.000 2.014 52 A HA 0.082 4.401 4.320 -0.002 0.000 0.218 52 A C 1.973 179.539 177.584 -0.030 0.000 1.163 52 A CA 0.857 52.807 52.037 -0.145 0.000 0.652 52 A CB -0.391 18.702 19.000 0.155 0.000 0.808 52 A HN 0.368 nan 8.150 nan 0.000 0.449 53 L N -0.808 120.355 121.223 -0.100 0.000 2.109 53 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 53 L C 2.828 179.652 176.870 -0.076 0.000 1.086 53 L CA 1.869 56.644 54.840 -0.108 0.000 0.760 53 L CB -0.672 41.221 42.059 -0.277 0.000 0.910 53 L HN 0.377 nan 8.230 nan 0.000 0.437 54 A N -0.965 121.784 122.820 -0.118 0.000 1.903 54 A HA -0.112 4.207 4.320 -0.002 0.000 0.213 54 A C 2.364 179.873 177.584 -0.124 0.000 1.185 54 A CA 0.981 52.958 52.037 -0.101 0.000 0.628 54 A CB -0.365 18.574 19.000 -0.102 0.000 0.830 54 A HN 0.288 nan 8.150 nan 0.000 0.446 55 R N -0.765 119.591 120.500 -0.240 0.000 2.152 55 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 55 R C 0.115 176.215 176.300 -0.333 0.000 1.117 55 R CA 1.454 57.334 56.100 -0.367 0.000 0.981 55 R CB -0.656 29.276 30.300 -0.613 0.000 0.870 55 R HN 0.404 nan 8.270 nan 0.000 0.451 56 F N -0.177 119.759 119.950 -0.024 0.000 2.708 56 F HA 0.484 5.011 4.527 -0.001 0.000 0.300 56 F C 1.271 177.058 175.800 -0.021 0.000 1.118 56 F CA -0.642 57.348 58.000 -0.018 0.000 1.307 56 F CB -0.291 38.703 39.000 -0.011 0.000 0.986 56 F HN 0.048 nan 8.300 nan 0.000 0.522 57 G N 0.000 108.861 108.800 0.102 0.000 5.446 57 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 57 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 57 G CA 0.000 45.133 45.100 0.054 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925