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 3bbo_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MAVPKKRTSI YKKRIRKNIW KKKGYWAALK AFSLAKSLST GNSKSFFVRK DATA SEQUENCE ISNQTLE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.087 123.908 122.820 0.002 0.000 2.256 2 A HA 0.657 4.977 4.320 0.000 0.000 0.276 2 A C -0.578 177.007 177.584 0.002 0.000 1.259 2 A CA 0.044 52.082 52.037 0.002 0.000 0.813 2 A CB 0.084 19.084 19.000 0.002 0.000 1.200 2 A HN 0.616 nan 8.150 nan 0.000 0.506 3 V N 1.426 121.341 119.914 0.002 0.000 2.638 3 V HA 0.426 4.546 4.120 0.000 0.000 0.306 3 V C -2.181 173.915 176.094 0.003 0.000 1.052 3 V CA -1.031 61.271 62.300 0.003 0.000 0.885 3 V CB 1.486 33.311 31.823 0.003 0.000 0.999 3 V HN 0.952 nan 8.190 nan 0.000 0.424 4 P HA 0.364 nan 4.420 nan 0.000 0.271 4 P C -0.094 177.209 177.300 0.005 0.000 1.216 4 P CA -0.387 62.715 63.100 0.004 0.000 0.771 4 P CB 1.546 33.249 31.700 0.005 0.000 0.864 5 K N 1.750 122.154 120.400 0.005 0.000 2.027 5 K HA 0.090 4.410 4.320 0.000 0.000 0.215 5 K C 0.627 177.231 176.600 0.007 0.000 1.027 5 K CA 0.897 57.187 56.287 0.005 0.000 0.967 5 K CB -0.437 32.066 32.500 0.005 0.000 0.867 5 K HN 0.409 nan 8.250 nan 0.000 0.449 6 K N 2.804 123.209 120.400 0.008 0.000 2.276 6 K HA 0.171 4.492 4.320 0.000 0.000 0.285 6 K C -0.017 176.591 176.600 0.013 0.000 1.062 6 K CA 0.041 56.334 56.287 0.010 0.000 0.918 6 K CB 0.700 33.206 32.500 0.010 0.000 1.055 6 K HN 0.171 nan 8.250 nan 0.000 0.477 7 R N 1.863 122.371 120.500 0.014 0.000 2.235 7 R HA 0.043 4.383 4.340 0.000 0.000 0.338 7 R C 1.327 177.641 176.300 0.023 0.000 1.087 7 R CA -0.083 56.027 56.100 0.017 0.000 0.948 7 R CB 0.286 30.595 30.300 0.014 0.000 1.099 7 R HN 0.710 nan 8.270 nan 0.000 0.483 8 T N -0.947 113.626 114.554 0.032 0.000 2.788 8 T HA -0.180 4.171 4.350 0.000 0.000 0.268 8 T C 1.430 176.160 174.700 0.050 0.000 1.044 8 T CA 1.238 63.367 62.100 0.047 0.000 1.139 8 T CB -0.046 68.868 68.868 0.076 0.000 0.867 8 T HN 0.563 nan 8.240 nan 0.000 0.454 9 S N 0.805 116.529 115.700 0.039 0.000 4.158 9 S HA -0.267 4.203 4.470 0.000 0.000 0.535 9 S C 0.453 175.081 174.600 0.047 0.000 1.843 9 S CA 1.129 59.349 58.200 0.033 0.000 4.225 9 S CB -1.829 61.388 63.200 0.028 0.000 0.460 9 S HN 0.820 nan 8.310 nan 0.000 0.454 10 I N 2.833 123.440 120.570 0.063 0.000 3.045 10 I HA 0.322 4.492 4.170 0.000 0.000 0.288 10 I C 1.023 177.243 176.117 0.172 0.000 1.238 10 I CA 1.017 62.371 61.300 0.089 0.000 1.396 10 I CB -0.199 37.848 38.000 0.079 0.000 1.355 10 I HN 0.702 nan 8.210 nan 0.000 0.601 11 Y N 3.566 123.864 120.300 -0.004 0.000 2.802 11 Y HA -0.530 4.020 4.550 -0.000 0.000 0.472 11 Y C 1.831 177.724 175.900 -0.011 0.000 1.142 11 Y CA 2.322 60.417 58.100 -0.007 0.000 2.747 11 Y CB -1.472 36.983 38.460 -0.007 0.000 1.149 11 Y HN 0.696 nan 8.280 nan 0.000 0.613 12 K N 0.923 121.192 120.400 -0.219 0.000 2.066 12 K HA -0.326 3.994 4.320 0.000 0.000 0.221 12 K C 1.953 178.426 176.600 -0.212 0.000 1.056 12 K CA 2.453 58.566 56.287 -0.289 0.000 0.950 12 K CB -0.921 31.550 32.500 -0.048 0.000 0.726 12 K HN 0.688 nan 8.250 nan 0.000 0.456 13 K N 1.008 121.348 120.400 -0.100 0.000 2.074 13 K HA -0.171 4.149 4.320 0.000 0.000 0.209 13 K C 2.275 178.819 176.600 -0.093 0.000 1.048 13 K CA 1.554 57.796 56.287 -0.075 0.000 0.926 13 K CB -0.013 32.471 32.500 -0.027 0.000 0.713 13 K HN 0.115 nan 8.250 nan 0.000 0.444 14 R N 0.077 120.521 120.500 -0.094 0.000 2.083 14 R HA -0.142 4.198 4.340 0.000 0.000 0.237 14 R C 2.332 178.557 176.300 -0.124 0.000 1.137 14 R CA 1.678 57.730 56.100 -0.080 0.000 0.951 14 R CB -0.495 29.777 30.300 -0.046 0.000 0.851 14 R HN 0.172 nan 8.270 nan 0.000 0.434 15 I N 0.958 121.398 120.570 -0.216 0.000 2.208 15 I HA -0.248 3.922 4.170 0.000 0.000 0.245 15 I C 1.626 177.634 176.117 -0.181 0.000 1.097 15 I CA 1.486 62.654 61.300 -0.220 0.000 1.363 15 I CB -0.299 37.501 38.000 -0.333 0.000 1.051 15 I HN 0.004 nan 8.210 nan 0.000 0.413 16 R N 1.050 121.437 120.500 -0.188 0.000 2.526 16 R HA -0.008 4.332 4.340 0.000 0.000 0.223 16 R C 0.531 176.697 176.300 -0.224 0.000 1.250 16 R CA 0.239 56.214 56.100 -0.209 0.000 1.227 16 R CB -0.096 30.091 30.300 -0.188 0.000 1.109 16 R HN 0.206 nan 8.270 nan 0.000 0.499 17 K N 0.127 120.434 120.400 -0.155 0.000 2.469 17 K HA 0.053 4.373 4.320 0.000 0.000 0.204 17 K C 0.662 177.235 176.600 -0.044 0.000 1.047 17 K CA 0.067 56.303 56.287 -0.085 0.000 1.072 17 K CB 0.581 33.072 32.500 -0.015 0.000 0.863 17 K HN 0.269 nan 8.250 nan 0.000 0.530 18 N N 1.118 119.762 118.700 -0.093 0.000 2.387 18 N HA -0.084 4.657 4.740 0.000 0.000 0.176 18 N C 1.590 177.083 175.510 -0.029 0.000 1.022 18 N CA 0.653 53.678 53.050 -0.043 0.000 0.883 18 N CB -0.291 38.161 38.487 -0.059 0.000 1.019 18 N HN 0.059 nan 8.380 nan 0.000 0.435 19 I N -2.097 118.384 120.570 -0.148 0.000 2.530 19 I HA -0.044 4.126 4.170 0.000 0.000 0.257 19 I C 1.110 177.322 176.117 0.158 0.000 1.179 19 I CA 0.172 61.382 61.300 -0.151 0.000 1.440 19 I CB -1.260 36.464 38.000 -0.461 0.000 1.087 19 I HN 0.131 nan 8.210 nan 0.000 0.440 20 W N 2.789 124.098 121.300 0.014 0.000 3.121 20 W HA 0.306 4.966 4.660 -0.000 0.000 0.441 20 W C 0.939 177.474 176.519 0.027 0.000 0.878 20 W CA -1.241 56.117 57.345 0.022 0.000 2.101 20 W CB 0.101 29.567 29.460 0.010 0.000 1.067 20 W HN -0.007 nan 8.180 nan 0.000 0.834 21 K N 1.587 122.151 120.400 0.272 0.000 2.494 21 K HA -0.062 4.258 4.320 0.000 0.000 0.273 21 K C 0.378 177.063 176.600 0.142 0.000 0.970 21 K CA 0.090 56.472 56.287 0.158 0.000 0.963 21 K CB 0.590 33.154 32.500 0.105 0.000 0.913 21 K HN -0.216 nan 8.250 nan 0.000 0.502 22 K N 3.578 124.035 120.400 0.095 0.000 2.319 22 K HA -0.051 4.269 4.320 0.000 0.000 0.277 22 K C -0.468 176.175 176.600 0.073 0.000 1.111 22 K CA 0.693 57.026 56.287 0.077 0.000 1.093 22 K CB 0.050 32.585 32.500 0.060 0.000 0.910 22 K HN 0.303 nan 8.250 nan 0.000 0.452 23 K N 2.294 122.755 120.400 0.102 0.000 2.121 23 K HA 0.065 4.385 4.320 0.000 0.000 0.235 23 K C 0.538 177.185 176.600 0.078 0.000 1.200 23 K CA -0.239 56.129 56.287 0.135 0.000 1.115 23 K CB 0.080 32.755 32.500 0.292 0.000 1.474 23 K HN 0.681 nan 8.250 nan 0.000 0.295 24 G N 2.679 111.470 108.800 -0.014 0.000 2.254 24 G HA2 -0.085 3.875 3.960 0.000 0.000 0.253 24 G HA3 -0.085 3.875 3.960 0.000 0.000 0.253 24 G C -0.029 174.747 174.900 -0.207 0.000 1.246 24 G CA -0.176 44.926 45.100 0.003 0.000 0.946 24 G HN 0.672 nan 8.290 nan 0.000 0.474 25 Y N -0.221 120.112 120.300 0.056 0.000 3.014 25 Y HA -0.209 4.341 4.550 0.000 0.000 0.209 25 Y C 0.271 176.232 175.900 0.103 0.000 1.287 25 Y CA -1.389 56.750 58.100 0.065 0.000 0.819 25 Y CB -1.614 36.855 38.460 0.016 0.000 1.273 25 Y HN 0.613 nan 8.280 nan 0.000 0.370 26 W N 5.107 126.365 121.300 -0.070 0.000 2.611 26 W HA 0.475 5.135 4.660 0.000 0.000 0.444 26 W C -0.201 176.294 176.519 -0.041 0.000 1.103 26 W CA 0.179 57.466 57.345 -0.097 0.000 1.638 26 W CB -0.326 29.097 29.460 -0.061 0.000 1.697 26 W HN 0.998 nan 8.180 nan 0.000 0.409 27 A N 3.365 126.188 122.820 0.004 0.000 2.490 27 A HA 0.603 4.923 4.320 0.000 0.000 0.292 27 A C -0.988 176.595 177.584 -0.002 0.000 1.047 27 A CA -0.303 51.779 52.037 0.076 0.000 0.632 27 A CB -0.236 18.859 19.000 0.159 0.000 1.323 27 A HN 0.813 nan 8.150 nan 0.000 0.448 28 A N -0.328 122.507 122.820 0.026 0.000 2.267 28 A HA 0.549 4.869 4.320 0.000 0.000 0.276 28 A C 1.595 179.213 177.584 0.057 0.000 1.336 28 A CA 0.362 52.406 52.037 0.012 0.000 0.815 28 A CB -0.745 18.263 19.000 0.014 0.000 1.256 28 A HN 2.034 nan 8.150 nan 0.000 0.512 29 L N -3.140 118.103 121.223 0.033 0.000 1.948 29 L HA -0.057 4.283 4.340 0.000 0.000 0.212 29 L C 0.586 177.448 176.870 -0.013 0.000 1.074 29 L CA 1.755 56.610 54.840 0.025 0.000 0.753 29 L CB -0.877 41.181 42.059 -0.002 0.000 0.888 29 L HN 0.539 nan 8.230 nan 0.000 0.432 30 K N 0.782 121.167 120.400 -0.024 0.000 3.071 30 K HA -0.199 4.121 4.320 0.000 0.000 0.262 30 K C 0.617 177.154 176.600 -0.105 0.000 0.977 30 K CA 0.820 57.076 56.287 -0.051 0.000 0.721 30 K CB -2.305 30.176 32.500 -0.031 0.000 1.293 30 K HN 0.741 nan 8.250 nan 0.000 0.475 31 A N 0.078 122.819 122.820 -0.132 0.000 2.311 31 A HA 0.365 4.685 4.320 0.000 0.000 0.269 31 A C 0.370 177.826 177.584 -0.213 0.000 1.514 31 A CA -0.112 51.764 52.037 -0.268 0.000 0.827 31 A CB -0.179 18.674 19.000 -0.245 0.000 1.358 31 A HN 0.176 nan 8.150 nan 0.000 0.549 32 F N 0.569 120.491 119.950 -0.046 0.000 2.593 32 F HA 0.079 4.606 4.527 0.000 0.000 0.393 32 F C 1.721 177.474 175.800 -0.078 0.000 1.037 32 F CA 0.961 58.929 58.000 -0.054 0.000 1.195 32 F CB -0.109 38.856 39.000 -0.058 0.000 1.034 32 F HN 0.351 nan 8.300 nan 0.000 0.552 33 S N 3.929 119.686 115.700 0.095 0.000 2.685 33 S HA 0.376 4.846 4.470 0.000 0.000 0.240 33 S C -0.070 174.384 174.600 -0.244 0.000 0.967 33 S CA -0.592 57.588 58.200 -0.034 0.000 1.009 33 S CB -0.729 62.495 63.200 0.040 0.000 0.776 33 S HN 0.689 nan 8.310 nan 0.000 0.467 34 L N -0.001 121.110 121.223 -0.187 0.000 0.762 34 L HA -0.082 4.258 4.340 0.000 0.000 0.363 34 L C 0.565 177.079 176.870 -0.594 0.000 1.004 34 L CA 0.980 55.632 54.840 -0.312 0.000 1.223 34 L CB -1.328 40.565 42.059 -0.277 0.000 0.295 34 L HN 1.540 nan 8.230 nan 0.000 0.182 35 A N 2.331 124.935 122.820 -0.359 0.000 2.826 35 A HA -0.267 4.053 4.320 0.000 0.000 0.274 35 A C 1.349 178.872 177.584 -0.101 0.000 1.443 35 A CA 2.046 53.923 52.037 -0.267 0.000 0.833 35 A CB -1.566 17.259 19.000 -0.292 0.000 1.023 35 A HN 1.510 nan 8.150 nan 0.000 0.600 36 K N -1.569 118.812 120.400 -0.031 0.000 2.354 36 K HA 0.309 4.629 4.320 0.000 0.000 0.194 36 K C 0.964 177.662 176.600 0.162 0.000 1.045 36 K CA 1.218 57.670 56.287 0.275 0.000 1.026 36 K CB -0.495 32.221 32.500 0.359 0.000 0.866 36 K HN 1.060 nan 8.250 nan 0.000 0.530 37 S N 0.076 115.799 115.700 0.038 0.000 2.378 37 S HA -0.173 4.297 4.470 0.000 0.000 0.240 37 S C 0.608 175.255 174.600 0.078 0.000 1.229 37 S CA 1.674 59.869 58.200 -0.008 0.000 1.607 37 S CB -0.905 62.309 63.200 0.023 0.000 2.074 37 S HN 0.544 nan 8.310 nan 0.000 0.620 38 L N -1.107 120.247 121.223 0.219 0.000 1.399 38 L HA 0.396 4.736 4.340 0.000 0.000 0.063 38 L C 0.123 177.137 176.870 0.241 0.000 1.586 38 L CA 1.655 56.680 54.840 0.308 0.000 1.067 38 L CB -0.227 41.928 42.059 0.159 0.000 2.094 38 L HN 0.877 nan 8.230 nan 0.000 0.427 39 S N 0.711 116.500 115.700 0.148 0.000 3.400 39 S HA -0.173 4.297 4.470 0.000 0.000 0.854 39 S C 0.118 174.734 174.600 0.027 0.000 1.167 39 S CA 1.060 59.319 58.200 0.097 0.000 0.985 39 S CB -0.913 62.375 63.200 0.147 0.000 0.666 39 S HN 0.928 nan 8.310 nan 0.000 0.276 40 T N 3.613 118.170 114.554 0.004 0.000 2.855 40 T HA 0.437 4.787 4.350 0.000 0.000 0.322 40 T C 1.834 176.502 174.700 -0.053 0.000 1.088 40 T CA 1.001 63.088 62.100 -0.022 0.000 1.104 40 T CB 0.093 68.954 68.868 -0.013 0.000 0.996 40 T HN 1.355 nan 8.240 nan 0.000 0.549 41 G N 3.127 111.886 108.800 -0.069 0.000 2.524 41 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 41 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 41 G C 0.845 175.717 174.900 -0.046 0.000 1.239 41 G CA 0.422 45.463 45.100 -0.097 0.000 0.798 41 G HN 0.916 nan 8.290 nan 0.000 0.557 42 N N 0.569 119.270 118.700 0.002 0.000 2.344 42 N HA 0.147 4.887 4.740 0.000 0.000 0.236 42 N C 0.737 176.241 175.510 -0.010 0.000 1.279 42 N CA 0.252 53.315 53.050 0.022 0.000 0.882 42 N CB 0.363 38.877 38.487 0.046 0.000 1.110 42 N HN 0.367 nan 8.380 nan 0.000 0.436 43 S N 1.203 116.897 115.700 -0.010 0.000 2.558 43 S HA 0.033 4.503 4.470 0.000 0.000 0.291 43 S C -0.085 174.488 174.600 -0.045 0.000 1.306 43 S CA 0.051 58.221 58.200 -0.049 0.000 1.056 43 S CB 1.065 64.252 63.200 -0.021 0.000 0.836 43 S HN 0.666 nan 8.310 nan 0.000 0.504 44 K N 0.614 120.954 120.400 -0.099 0.000 2.430 44 K HA 0.455 4.775 4.320 0.000 0.000 0.268 44 K C -0.547 176.003 176.600 -0.083 0.000 1.043 44 K CA -0.661 55.590 56.287 -0.060 0.000 0.899 44 K CB 1.706 34.177 32.500 -0.047 0.000 1.472 44 K HN 0.874 nan 8.250 nan 0.000 0.451 45 S N 0.759 116.450 115.700 -0.015 0.000 2.593 45 S HA 0.032 4.502 4.470 0.000 0.000 0.300 45 S C 0.237 174.849 174.600 0.021 0.000 1.267 45 S CA -0.186 58.050 58.200 0.061 0.000 1.065 45 S CB -0.395 62.799 63.200 -0.010 0.000 0.807 45 S HN 0.317 nan 8.310 nan 0.000 0.499 46 F N 1.134 121.090 119.950 0.010 0.000 2.266 46 F HA 0.494 5.021 4.527 0.000 0.000 0.287 46 F C 0.654 176.473 175.800 0.033 0.000 1.255 46 F CA -1.060 57.019 58.000 0.132 0.000 1.201 46 F CB 0.136 39.216 39.000 0.135 0.000 1.450 46 F HN 0.493 nan 8.300 nan 0.000 0.510 47 F N 0.384 120.476 119.950 0.236 0.000 2.444 47 F HA 0.627 5.154 4.527 0.000 0.000 0.342 47 F C 0.249 176.114 175.800 0.109 0.000 1.121 47 F CA -0.630 57.446 58.000 0.128 0.000 0.997 47 F CB 1.290 40.341 39.000 0.086 0.000 1.130 47 F HN 0.197 nan 8.300 nan 0.000 0.454 48 V N 2.150 122.173 119.914 0.181 0.000 3.280 48 V HA 0.361 4.481 4.120 0.000 0.000 0.307 48 V C -1.120 175.012 176.094 0.064 0.000 1.779 48 V CA -1.157 61.213 62.300 0.118 0.000 0.962 48 V CB 1.456 33.333 31.823 0.090 0.000 1.014 48 V HN 0.537 nan 8.190 nan 0.000 0.486 49 R N 1.687 122.212 120.500 0.042 0.000 2.638 49 R HA 0.126 4.466 4.340 0.000 0.000 0.268 49 R C -0.109 176.197 176.300 0.011 0.000 1.006 49 R CA 0.105 56.220 56.100 0.024 0.000 1.088 49 R CB -0.436 29.875 30.300 0.017 0.000 0.950 49 R HN 0.552 nan 8.270 nan 0.000 0.419 50 K N 2.137 122.539 120.400 0.003 0.000 2.264 50 K HA -0.122 4.198 4.320 0.000 0.000 0.262 50 K C 0.324 176.918 176.600 -0.011 0.000 1.247 50 K CA 0.527 56.808 56.287 -0.010 0.000 1.248 50 K CB -0.277 32.218 32.500 -0.007 0.000 0.825 50 K HN 0.284 nan 8.250 nan 0.000 0.468 51 I N 0.758 121.318 120.570 -0.017 0.000 2.740 51 I HA 0.120 4.290 4.170 0.000 0.000 0.303 51 I C 0.358 176.465 176.117 -0.017 0.000 1.044 51 I CA 0.216 61.509 61.300 -0.011 0.000 1.064 51 I CB 2.036 40.035 38.000 -0.002 0.000 1.249 51 I HN 0.646 nan 8.210 nan 0.000 0.433 52 S N 2.189 117.883 115.700 -0.010 0.000 2.608 52 S HA -0.235 4.235 4.470 0.000 0.000 0.256 52 S C 0.224 174.814 174.600 -0.016 0.000 1.270 52 S CA 1.310 59.503 58.200 -0.010 0.000 1.465 52 S CB -2.044 61.150 63.200 -0.010 0.000 1.833 52 S HN 0.837 nan 8.310 nan 0.000 0.641 53 N N 1.532 120.220 118.700 -0.019 0.000 2.520 53 N HA 0.357 5.097 4.740 0.000 0.000 0.273 53 N C 0.841 176.344 175.510 -0.012 0.000 1.155 53 N CA -0.022 53.017 53.050 -0.019 0.000 0.967 53 N CB 0.369 38.843 38.487 -0.022 0.000 1.092 53 N HN 0.425 nan 8.380 nan 0.000 0.457 54 Q N 0.878 120.672 119.800 -0.011 0.000 2.124 54 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 54 Q C 0.103 176.099 176.000 -0.007 0.000 0.977 54 Q CA 1.032 56.830 55.803 -0.008 0.000 0.850 54 Q CB 0.273 29.007 28.738 -0.007 0.000 0.901 54 Q HN 0.622 nan 8.270 nan 0.000 0.429 55 T N -0.864 113.685 114.554 -0.007 0.000 2.932 55 T HA 0.558 4.908 4.350 0.000 0.000 0.289 55 T C -1.010 173.686 174.700 -0.006 0.000 1.039 55 T CA -0.892 61.205 62.100 -0.006 0.000 1.024 55 T CB 0.999 69.864 68.868 -0.005 0.000 1.090 55 T HN 0.080 nan 8.240 nan 0.000 0.496 56 L N 1.932 123.153 121.223 -0.004 0.000 2.299 56 L HA 0.628 4.968 4.340 0.000 0.000 0.268 56 L C 0.665 177.535 176.870 -0.001 0.000 1.012 56 L CA -0.785 54.054 54.840 -0.003 0.000 0.816 56 L CB 0.852 42.910 42.059 -0.002 0.000 1.355 56 L HN 0.744 nan 8.230 nan 0.000 0.457 57 E N 0.000 120.200 120.200 0.000 0.000 2.725 57 E HA 0.000 4.350 4.350 0.000 0.000 0.291 57 E CA 0.000 56.401 56.400 0.002 0.000 0.976 57 E CB 0.000 29.703 29.700 0.004 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440