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 1rop_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 T N -0.765 113.744 114.554 -0.076 0.000 2.754 2 T HA 0.394 4.744 4.350 0.000 0.000 0.286 2 T C 0.643 175.289 174.700 -0.090 0.000 0.997 2 T CA -0.344 61.709 62.100 -0.079 0.000 0.982 2 T CB 0.960 69.773 68.868 -0.093 0.000 1.027 2 T HN 0.762 nan 8.240 nan 0.000 0.529 3 K N 0.153 120.510 120.400 -0.071 0.000 2.097 3 K HA -0.082 4.239 4.320 0.000 0.000 0.205 3 K C 2.700 179.247 176.600 -0.087 0.000 1.050 3 K CA 1.345 57.594 56.287 -0.064 0.000 0.938 3 K CB -0.163 32.310 32.500 -0.045 0.000 0.718 3 K HN 0.606 nan 8.250 nan 0.000 0.442 4 Q N 0.745 120.479 119.800 -0.108 0.000 2.119 4 Q HA -0.162 4.179 4.340 0.000 0.000 0.201 4 Q C 1.820 177.688 176.000 -0.221 0.000 0.972 4 Q CA 1.376 57.101 55.803 -0.130 0.000 0.847 4 Q CB 0.046 28.714 28.738 -0.117 0.000 0.903 4 Q HN 0.357 nan 8.270 nan 0.000 0.433 5 E N 0.276 120.281 120.200 -0.326 0.000 2.106 5 E HA -0.181 4.169 4.350 0.000 0.000 0.192 5 E C 2.303 178.716 176.600 -0.312 0.000 0.984 5 E CA 1.391 57.405 56.400 -0.643 0.000 0.806 5 E CB -0.031 29.226 29.700 -0.738 0.000 0.750 5 E HN 0.318 nan 8.360 nan 0.000 0.458 6 K N 0.646 120.955 120.400 -0.152 0.000 2.025 6 K HA -0.135 4.185 4.320 0.000 0.000 0.207 6 K C 2.168 178.763 176.600 -0.009 0.000 1.049 6 K CA 1.869 58.135 56.287 -0.034 0.000 0.933 6 K CB -1.531 30.960 32.500 -0.016 0.000 0.714 6 K HN 0.059 nan 8.250 nan 0.000 0.438 7 T N 0.696 115.226 114.554 -0.040 0.000 2.665 7 T HA -0.112 4.238 4.350 0.000 0.000 0.268 7 T C 2.348 177.059 174.700 0.017 0.000 1.035 7 T CA 1.885 63.974 62.100 -0.018 0.000 1.151 7 T CB -0.610 68.237 68.868 -0.035 0.000 0.862 7 T HN 0.667 nan 8.240 nan 0.000 0.438 8 A N 0.946 123.769 122.820 0.004 0.000 1.902 8 A HA -0.019 4.301 4.320 0.000 0.000 0.217 8 A C 2.272 179.973 177.584 0.194 0.000 1.181 8 A CA 1.396 53.485 52.037 0.087 0.000 0.623 8 A CB -0.830 18.221 19.000 0.084 0.000 0.818 8 A HN 0.401 nan 8.150 nan 0.000 0.443 9 L N 0.315 121.672 121.223 0.223 0.000 2.017 9 L HA -0.162 4.178 4.340 0.000 0.000 0.208 9 L C 1.925 178.948 176.870 0.255 0.000 1.073 9 L CA 2.234 57.261 54.840 0.313 0.000 0.745 9 L CB -0.719 41.530 42.059 0.317 0.000 0.894 9 L HN 0.327 nan 8.230 nan 0.000 0.432 10 N N -0.671 118.128 118.700 0.165 0.000 2.104 10 N HA -0.248 4.492 4.740 0.000 0.000 0.190 10 N C 1.859 177.447 175.510 0.130 0.000 1.024 10 N CA 1.919 55.041 53.050 0.120 0.000 0.853 10 N CB -0.402 38.121 38.487 0.060 0.000 1.008 10 N HN 0.448 nan 8.380 nan 0.000 0.424 11 M N 0.416 120.091 119.600 0.125 0.000 2.117 11 M HA -0.090 4.391 4.480 0.000 0.000 0.262 11 M C 1.860 178.271 176.300 0.184 0.000 1.065 11 M CA 1.522 56.915 55.300 0.155 0.000 1.114 11 M CB -0.009 32.657 32.600 0.110 0.000 1.361 11 M HN 0.173 nan 8.290 nan 0.000 0.408 12 A N 0.264 123.188 122.820 0.174 0.000 1.902 12 A HA -0.206 4.114 4.320 0.000 0.000 0.217 12 A C 2.202 179.809 177.584 0.039 0.000 1.181 12 A CA 1.893 54.025 52.037 0.158 0.000 0.623 12 A CB -0.800 18.362 19.000 0.270 0.000 0.818 12 A HN 0.618 nan 8.150 nan 0.000 0.443 13 R N -1.753 118.738 120.500 -0.015 0.000 2.081 13 R HA -0.148 4.192 4.340 0.000 0.000 0.235 13 R C 1.966 178.191 176.300 -0.125 0.000 1.131 13 R CA 1.750 57.630 56.100 -0.368 0.000 0.960 13 R CB -0.444 29.644 30.300 -0.354 0.000 0.856 13 R HN 0.482 nan 8.270 nan 0.000 0.436 14 F N 1.413 121.301 119.950 -0.103 0.000 2.095 14 F HA -0.172 4.355 4.527 0.000 0.000 0.298 14 F C 1.924 177.697 175.800 -0.045 0.000 1.104 14 F CA 1.536 59.501 58.000 -0.059 0.000 1.232 14 F CB -0.343 38.639 39.000 -0.029 0.000 0.987 14 F HN -0.032 nan 8.300 nan 0.000 0.475 15 I N 0.074 120.583 120.570 -0.102 0.000 2.208 15 I HA -0.328 3.842 4.170 0.000 0.000 0.245 15 I C 2.739 178.756 176.117 -0.165 0.000 1.097 15 I CA 1.636 62.835 61.300 -0.168 0.000 1.363 15 I CB -0.546 37.439 38.000 -0.025 0.000 1.051 15 I HN 0.120 nan 8.210 nan 0.000 0.413 16 R N 0.610 121.035 120.500 -0.125 0.000 2.083 16 R HA -0.180 4.160 4.340 0.000 0.000 0.237 16 R C 2.422 178.708 176.300 -0.024 0.000 1.137 16 R CA 2.085 58.135 56.100 -0.083 0.000 0.951 16 R CB -0.160 30.039 30.300 -0.169 0.000 0.851 16 R HN 0.215 nan 8.270 nan 0.000 0.434 17 S N 0.570 116.191 115.700 -0.133 0.000 2.356 17 S HA -0.124 4.346 4.470 0.000 0.000 0.223 17 S C 1.827 176.316 174.600 -0.185 0.000 1.032 17 S CA 1.021 59.142 58.200 -0.132 0.000 1.005 17 S CB -0.126 62.983 63.200 -0.151 0.000 0.867 17 S HN 0.384 nan 8.310 nan 0.000 0.449 18 Q N 0.665 120.266 119.800 -0.331 0.000 2.135 18 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 18 Q C 2.566 178.468 176.000 -0.163 0.000 0.981 18 Q CA 1.863 57.472 55.803 -0.323 0.000 0.856 18 Q CB -1.099 27.341 28.738 -0.497 0.000 0.902 18 Q HN 0.814 nan 8.270 nan 0.000 0.425 19 T N -1.180 113.320 114.554 -0.089 0.000 2.951 19 T HA -0.083 4.267 4.350 0.000 0.000 0.268 19 T C 1.856 176.523 174.700 -0.055 0.000 1.073 19 T CA 0.730 62.822 62.100 -0.012 0.000 1.134 19 T CB -0.210 68.710 68.868 0.086 0.000 0.884 19 T HN 0.089 nan 8.240 nan 0.000 0.479 20 L N 1.764 122.924 121.223 -0.105 0.000 2.109 20 L HA 0.115 4.455 4.340 0.000 0.000 0.207 20 L C 2.539 179.309 176.870 -0.167 0.000 1.086 20 L CA 1.737 56.404 54.840 -0.289 0.000 0.760 20 L CB -1.246 40.585 42.059 -0.380 0.000 0.910 20 L HN 0.224 nan 8.230 nan 0.000 0.437 21 T N -0.026 114.452 114.554 -0.127 0.000 2.720 21 T HA -0.196 4.154 4.350 0.000 0.000 0.268 21 T C 1.775 176.429 174.700 -0.077 0.000 1.037 21 T CA 1.779 63.822 62.100 -0.095 0.000 1.144 21 T CB -0.385 68.429 68.868 -0.091 0.000 0.864 21 T HN 0.273 nan 8.240 nan 0.000 0.444 22 L N 1.010 122.187 121.223 -0.076 0.000 2.109 22 L HA 0.154 4.494 4.340 0.000 0.000 0.207 22 L C 2.084 178.924 176.870 -0.049 0.000 1.086 22 L CA 1.224 56.032 54.840 -0.053 0.000 0.760 22 L CB -0.850 41.182 42.059 -0.045 0.000 0.910 22 L HN 0.154 nan 8.230 nan 0.000 0.437 23 L N -0.367 120.819 121.223 -0.063 0.000 2.042 23 L HA -0.186 4.154 4.340 0.000 0.000 0.210 23 L C 2.394 179.231 176.870 -0.055 0.000 1.076 23 L CA 1.836 56.641 54.840 -0.059 0.000 0.749 23 L CB -0.850 41.155 42.059 -0.090 0.000 0.893 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 E N -0.084 120.076 120.200 -0.067 0.000 2.107 24 E HA -0.180 4.170 4.350 0.000 0.000 0.191 24 E C 2.139 178.716 176.600 -0.038 0.000 0.982 24 E CA 0.912 57.280 56.400 -0.052 0.000 0.809 24 E CB -0.133 29.533 29.700 -0.058 0.000 0.756 24 E HN 0.591 nan 8.360 nan 0.000 0.459 25 K N 0.632 121.011 120.400 -0.036 0.000 2.044 25 K HA -0.118 4.202 4.320 0.000 0.000 0.210 25 K C 2.376 178.963 176.600 -0.022 0.000 1.049 25 K CA 1.034 57.306 56.287 -0.026 0.000 0.927 25 K CB -0.303 32.182 32.500 -0.025 0.000 0.713 25 K HN 0.123 nan 8.250 nan 0.000 0.443 26 L N 1.232 122.442 121.223 -0.022 0.000 2.141 26 L HA -0.168 4.172 4.340 0.000 0.000 0.209 26 L C 2.037 178.898 176.870 -0.016 0.000 1.094 26 L CA 0.746 55.576 54.840 -0.016 0.000 0.763 26 L CB -0.427 41.623 42.059 -0.015 0.000 0.908 26 L HN 0.215 nan 8.230 nan 0.000 0.437 27 N N 0.189 118.877 118.700 -0.020 0.000 2.188 27 N HA -0.161 4.579 4.740 0.000 0.000 0.184 27 N C 1.696 177.197 175.510 -0.015 0.000 1.018 27 N CA 1.098 54.137 53.050 -0.018 0.000 0.858 27 N CB -0.045 38.428 38.487 -0.023 0.000 0.989 27 N HN 0.407 nan 8.380 nan 0.000 0.426 28 E N 0.358 120.548 120.200 -0.017 0.000 2.153 28 E HA -0.065 4.285 4.350 0.000 0.000 0.194 28 E C 1.361 177.955 176.600 -0.011 0.000 0.988 28 E CA 0.569 56.961 56.400 -0.014 0.000 0.811 28 E CB -0.010 29.681 29.700 -0.014 0.000 0.746 28 E HN 0.331 nan 8.360 nan 0.000 0.466 29 L N 0.511 121.728 121.223 -0.010 0.000 2.591 29 L HA 0.025 4.365 4.340 0.000 0.000 0.228 29 L C 0.251 177.117 176.870 -0.007 0.000 1.133 29 L CA -0.047 54.788 54.840 -0.008 0.000 0.880 29 L CB 0.137 42.191 42.059 -0.008 0.000 1.033 29 L HN 0.061 nan 8.230 nan 0.000 0.450 30 D N 1.094 121.489 120.400 -0.007 0.000 2.772 30 D HA -0.173 4.467 4.640 0.000 0.000 0.233 30 D C 0.358 176.655 176.300 -0.005 0.000 1.143 30 D CA 0.827 54.823 54.000 -0.006 0.000 0.700 30 D CB -0.211 40.586 40.800 -0.005 0.000 1.076 30 D HN 0.358 nan 8.370 nan 0.000 0.430 31 A N 1.226 124.043 122.820 -0.006 0.000 2.798 31 A HA 0.307 4.627 4.320 0.000 0.000 0.316 31 A C 1.371 178.953 177.584 -0.003 0.000 1.506 31 A CA -0.017 52.017 52.037 -0.004 0.000 1.162 31 A CB 0.414 19.412 19.000 -0.004 0.000 1.138 31 A HN 0.222 nan 8.150 nan 0.000 0.532 32 D N 1.997 122.395 120.400 -0.002 0.000 2.092 32 D HA -0.298 4.342 4.640 0.000 0.000 0.193 32 D C 1.319 177.619 176.300 0.000 0.000 0.994 32 D CA 1.875 55.874 54.000 -0.002 0.000 0.828 32 D CB -0.413 40.386 40.800 -0.001 0.000 0.963 32 D HN 0.662 nan 8.370 nan 0.000 0.450 33 E N -0.206 119.995 120.200 0.001 0.000 2.106 33 E HA -0.212 4.138 4.350 0.000 0.000 0.192 33 E C 2.083 178.686 176.600 0.005 0.000 0.984 33 E CA 0.887 57.289 56.400 0.003 0.000 0.806 33 E CB 0.096 29.798 29.700 0.003 0.000 0.750 33 E HN 0.155 nan 8.360 nan 0.000 0.458 34 Q N 0.144 119.946 119.800 0.003 0.000 2.079 34 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 34 Q C 1.970 177.972 176.000 0.003 0.000 0.974 34 Q CA 1.587 57.392 55.803 0.004 0.000 0.840 34 Q CB -0.345 28.393 28.738 0.001 0.000 0.898 34 Q HN 0.357 nan 8.270 nan 0.000 0.430 35 A N 0.897 123.717 122.820 0.000 0.000 1.933 35 A HA -0.212 4.108 4.320 0.000 0.000 0.218 35 A C 1.594 179.180 177.584 0.005 0.000 1.175 35 A CA 1.726 53.761 52.037 -0.002 0.000 0.628 35 A CB -0.492 18.504 19.000 -0.006 0.000 0.814 35 A HN 0.239 nan 8.150 nan 0.000 0.444 36 D N 0.048 120.452 120.400 0.007 0.000 2.097 36 D HA -0.103 4.537 4.640 0.000 0.000 0.197 36 D C 1.864 178.175 176.300 0.019 0.000 0.984 36 D CA 1.137 55.144 54.000 0.011 0.000 0.826 36 D CB -0.318 40.487 40.800 0.008 0.000 0.973 36 D HN 0.513 nan 8.370 nan 0.000 0.460 37 I N 0.382 120.962 120.570 0.018 0.000 2.208 37 I HA -0.284 3.886 4.170 0.000 0.000 0.245 37 I C 2.722 178.861 176.117 0.035 0.000 1.097 37 I CA 0.664 61.980 61.300 0.026 0.000 1.363 37 I CB -0.151 37.862 38.000 0.022 0.000 1.051 37 I HN 0.115 nan 8.210 nan 0.000 0.413 38 C N 0.802 120.119 119.300 0.028 0.000 2.440 38 C HA -0.167 4.293 4.460 0.000 0.000 0.278 38 C C 2.800 177.825 174.990 0.059 0.000 1.295 38 C CA 1.350 60.388 59.018 0.034 0.000 1.738 38 C CB -0.932 26.815 27.740 0.012 0.000 1.987 38 C HN 0.528 nan 8.230 nan 0.000 0.492 39 E N -0.127 120.101 120.200 0.047 0.000 2.077 39 E HA -0.202 4.148 4.350 0.000 0.000 0.193 39 E C 2.273 178.931 176.600 0.097 0.000 0.989 39 E CA 1.493 57.934 56.400 0.070 0.000 0.800 39 E CB -0.234 29.490 29.700 0.041 0.000 0.746 39 E HN 0.645 nan 8.360 nan 0.000 0.452 40 S N -0.237 115.504 115.700 0.068 0.000 2.368 40 S HA -0.145 4.325 4.470 0.000 0.000 0.224 40 S C 1.939 176.600 174.600 0.102 0.000 1.029 40 S CA 0.985 59.223 58.200 0.064 0.000 0.988 40 S CB -0.293 62.933 63.200 0.043 0.000 0.838 40 S HN 0.343 nan 8.310 nan 0.000 0.462 41 L N 1.472 122.760 121.223 0.108 0.000 2.012 41 L HA -0.084 4.256 4.340 0.000 0.000 0.210 41 L C 2.244 179.183 176.870 0.115 0.000 1.073 41 L CA 2.719 57.630 54.840 0.117 0.000 0.748 41 L CB -1.083 41.019 42.059 0.071 0.000 0.891 41 L HN 0.553 nan 8.230 nan 0.000 0.431 42 H N -0.715 118.374 119.070 0.030 0.000 2.353 42 H HA -0.162 4.394 4.556 0.000 0.000 0.300 42 H C 1.804 177.158 175.328 0.044 0.000 1.090 42 H CA 2.138 58.195 56.048 0.016 0.000 1.327 42 H CB -0.177 29.583 29.762 -0.003 0.000 1.383 42 H HN 0.417 nan 8.280 nan 0.000 0.508 43 D N -1.031 119.345 120.400 -0.040 0.000 2.144 43 D HA -0.167 4.473 4.640 0.000 0.000 0.199 43 D C 2.021 178.316 176.300 -0.008 0.000 0.984 43 D CA 1.477 55.438 54.000 -0.065 0.000 0.834 43 D CB -0.454 40.350 40.800 0.008 0.000 0.955 43 D HN 0.656 nan 8.370 nan 0.000 0.465 44 H N -0.214 118.815 119.070 -0.068 0.000 2.363 44 H HA 0.061 4.617 4.556 0.000 0.000 0.301 44 H C 2.005 177.301 175.328 -0.053 0.000 1.074 44 H CA 0.958 56.980 56.048 -0.044 0.000 1.354 44 H CB 0.316 30.066 29.762 -0.020 0.000 1.397 44 H HN 0.080 nan 8.280 nan 0.000 0.516 45 A N 0.563 123.401 122.820 0.030 0.000 1.908 45 A HA -0.247 4.073 4.320 0.000 0.000 0.218 45 A C 2.034 179.600 177.584 -0.029 0.000 1.181 45 A CA 2.095 54.105 52.037 -0.045 0.000 0.627 45 A CB -0.637 18.319 19.000 -0.073 0.000 0.818 45 A HN 0.647 nan 8.150 nan 0.000 0.445 46 D N -0.793 119.535 120.400 -0.120 0.000 2.144 46 D HA -0.130 4.510 4.640 0.000 0.000 0.200 46 D C 1.874 178.201 176.300 0.045 0.000 0.978 46 D CA 1.484 55.456 54.000 -0.046 0.000 0.833 46 D CB -0.125 40.577 40.800 -0.165 0.000 0.961 46 D HN 0.622 nan 8.370 nan 0.000 0.470 47 E N -0.509 119.708 120.200 0.029 0.000 2.051 47 E HA -0.166 4.185 4.350 0.000 0.000 0.192 47 E C 2.018 178.644 176.600 0.043 0.000 0.991 47 E CA 0.692 57.113 56.400 0.035 0.000 0.799 47 E CB -0.135 29.596 29.700 0.052 0.000 0.748 47 E HN 0.270 nan 8.360 nan 0.000 0.449 48 L N 0.415 121.682 121.223 0.074 0.000 2.046 48 L HA -0.203 4.137 4.340 0.000 0.000 0.208 48 L C 2.266 179.177 176.870 0.067 0.000 1.077 48 L CA 1.709 56.581 54.840 0.054 0.000 0.747 48 L CB -0.698 41.388 42.059 0.045 0.000 0.896 48 L HN 0.149 nan 8.230 nan 0.000 0.432 49 Y N 0.589 120.874 120.300 -0.025 0.000 2.128 49 Y HA -0.258 4.293 4.550 0.000 0.000 0.284 49 Y C 2.678 178.559 175.900 -0.032 0.000 1.154 49 Y CA 2.044 60.136 58.100 -0.014 0.000 1.149 49 Y CB -0.320 38.135 38.460 -0.009 0.000 0.976 49 Y HN 0.164 nan 8.280 nan 0.000 0.505 50 R N -0.730 119.664 120.500 -0.177 0.000 2.092 50 R HA -0.135 4.205 4.340 0.000 0.000 0.231 50 R C 2.757 178.918 176.300 -0.232 0.000 1.119 50 R CA 1.263 57.195 56.100 -0.280 0.000 0.970 50 R CB -0.553 29.669 30.300 -0.129 0.000 0.864 50 R HN 0.306 nan 8.270 nan 0.000 0.440 51 S N -0.009 115.593 115.700 -0.163 0.000 2.368 51 S HA -0.165 4.305 4.470 0.000 0.000 0.225 51 S C 2.041 176.465 174.600 -0.293 0.000 1.030 51 S CA 1.262 59.356 58.200 -0.177 0.000 0.999 51 S CB -0.248 62.883 63.200 -0.116 0.000 0.844 51 S HN 0.486 nan 8.310 nan 0.000 0.459 52 C N 1.167 120.279 119.300 -0.313 0.000 2.429 52 C HA 0.045 4.505 4.460 0.000 0.000 0.277 52 C C 2.561 177.260 174.990 -0.486 0.000 1.262 52 C CA 0.535 59.236 59.018 -0.529 0.000 1.733 52 C CB -1.589 26.041 27.740 -0.184 0.000 2.010 52 C HN 0.579 nan 8.230 nan 0.000 0.483 53 L N 0.761 121.774 121.223 -0.350 0.000 2.046 53 L HA -0.179 4.161 4.340 0.000 0.000 0.208 53 L C 2.835 179.585 176.870 -0.200 0.000 1.077 53 L CA 1.691 56.370 54.840 -0.268 0.000 0.747 53 L CB -0.620 41.176 42.059 -0.439 0.000 0.896 53 L HN 0.371 nan 8.230 nan 0.000 0.432 54 A N -0.173 122.512 122.820 -0.225 0.000 1.930 54 A HA -0.231 4.089 4.320 0.000 0.000 0.217 54 A C 2.338 179.826 177.584 -0.160 0.000 1.175 54 A CA 1.665 53.606 52.037 -0.161 0.000 0.627 54 A CB -0.422 18.489 19.000 -0.148 0.000 0.815 54 A HN 0.363 nan 8.150 nan 0.000 0.443 55 R N -1.745 118.586 120.500 -0.281 0.000 2.062 55 R HA 0.051 4.391 4.340 0.000 0.000 0.226 55 R C 0.085 176.321 176.300 -0.106 0.000 1.125 55 R CA 0.651 56.589 56.100 -0.270 0.000 0.966 55 R CB -0.243 29.773 30.300 -0.474 0.000 0.861 55 R HN 0.340 nan 8.270 nan 0.000 0.433 56 F N 0.000 119.934 119.950 -0.027 0.000 0.000 56 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 56 F CA 0.000 57.990 58.000 -0.016 0.000 0.000 56 F CB 0.000 38.995 39.000 -0.008 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000