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 1bk2_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VNGRQGFVPA DATA SEQUENCE AYVKKLD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.571 176.600 -0.048 0.000 0.988 6 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 6 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 7 E N 1.052 121.215 120.200 -0.060 0.000 2.620 7 E HA 0.341 4.691 4.350 -0.000 0.000 0.255 7 E C -0.410 176.176 176.600 -0.025 0.000 1.346 7 E CA -0.352 56.021 56.400 -0.044 0.000 1.013 7 E CB 0.536 30.200 29.700 -0.060 0.000 1.131 7 E HN 0.199 nan 8.360 nan 0.000 0.608 8 L N 0.902 122.121 121.223 -0.006 0.000 2.346 8 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 8 L C -0.694 176.196 176.870 0.034 0.000 1.007 8 L CA -1.099 53.748 54.840 0.012 0.000 0.818 8 L CB 1.785 43.850 42.059 0.011 0.000 1.284 8 L HN 0.343 nan 8.230 nan 0.000 0.424 9 V N 0.688 120.635 119.914 0.056 0.000 2.823 9 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 9 V C -0.868 175.264 176.094 0.065 0.000 1.072 9 V CA -0.952 61.401 62.300 0.089 0.000 0.937 9 V CB 2.153 34.078 31.823 0.170 0.000 1.013 9 V HN 0.571 nan 8.190 nan 0.000 0.430 10 L N 4.131 125.385 121.223 0.052 0.000 2.264 10 L HA 0.865 5.205 4.340 -0.000 0.000 0.289 10 L C 0.619 177.498 176.870 0.016 0.000 1.044 10 L CA -0.255 54.599 54.840 0.023 0.000 0.807 10 L CB 0.748 42.807 42.059 0.001 0.000 1.192 10 L HN 1.109 nan 8.230 nan 0.000 0.425 11 A N 6.031 128.863 122.820 0.021 0.000 2.484 11 A HA 0.304 4.623 4.320 -0.000 0.000 0.268 11 A C 0.865 178.415 177.584 -0.056 0.000 1.114 11 A CA -0.129 51.924 52.037 0.027 0.000 0.780 11 A CB -0.273 18.765 19.000 0.064 0.000 1.061 11 A HN 0.962 nan 8.150 nan 0.000 0.505 12 L N 1.837 122.976 121.223 -0.141 0.000 2.446 12 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 12 L C -0.351 176.081 176.870 -0.730 0.000 1.116 12 L CA 0.558 55.133 54.840 -0.440 0.000 0.844 12 L CB -0.416 41.285 42.059 -0.597 0.000 0.970 12 L HN 0.742 nan 8.230 nan 0.000 0.457 13 Y N -1.937 118.347 120.300 -0.026 0.000 2.625 13 Y HA 0.339 4.889 4.550 -0.001 0.000 0.338 13 Y C -0.428 175.492 175.900 0.033 0.000 1.123 13 Y CA -1.835 56.228 58.100 -0.063 0.000 1.046 13 Y CB 0.791 39.101 38.460 -0.250 0.000 1.299 13 Y HN -0.193 nan 8.280 nan 0.000 0.464 14 D N 0.556 121.082 120.400 0.210 0.000 2.313 14 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 14 D C -1.354 175.120 176.300 0.290 0.000 1.094 14 D CA 0.302 54.414 54.000 0.186 0.000 0.925 14 D CB 1.547 42.413 40.800 0.109 0.000 1.188 14 D HN 0.512 nan 8.370 nan 0.000 0.430 15 Y N 0.642 121.034 120.300 0.153 0.000 2.323 15 Y HA 0.108 4.658 4.550 -0.000 0.000 0.322 15 Y C -1.101 174.889 175.900 0.151 0.000 1.133 15 Y CA -0.652 57.565 58.100 0.195 0.000 1.093 15 Y CB 1.234 39.874 38.460 0.300 0.000 1.203 15 Y HN 0.236 nan 8.280 nan 0.000 0.427 16 Q N 4.801 124.312 119.800 -0.481 0.000 2.257 16 Q HA 0.311 4.651 4.340 -0.000 0.000 0.255 16 Q C -0.556 175.133 176.000 -0.518 0.000 0.920 16 Q CA -0.832 54.771 55.803 -0.334 0.000 0.927 16 Q CB 1.016 29.643 28.738 -0.186 0.000 1.229 16 Q HN 0.796 nan 8.270 nan 0.000 0.433 17 E N 2.699 122.785 120.200 -0.189 0.000 2.481 17 E HA -0.089 4.261 4.350 -0.000 0.000 0.263 17 E C -0.479 176.089 176.600 -0.054 0.000 0.992 17 E CA 0.477 56.857 56.400 -0.034 0.000 0.938 17 E CB 0.555 30.302 29.700 0.078 0.000 0.933 17 E HN 0.487 nan 8.360 nan 0.000 0.453 18 K N 0.842 121.263 120.400 0.035 0.000 2.477 18 K HA 0.150 4.470 4.320 -0.000 0.000 0.208 18 K C -0.385 176.228 176.600 0.021 0.000 1.117 18 K CA 0.002 56.306 56.287 0.028 0.000 1.039 18 K CB 1.162 33.705 32.500 0.072 0.000 0.937 18 K HN 0.502 nan 8.250 nan 0.000 0.570 19 S N -0.060 115.650 115.700 0.016 0.000 2.579 19 S HA 0.371 4.841 4.470 -0.000 0.000 0.272 19 S C -2.572 172.021 174.600 -0.012 0.000 1.141 19 S CA -1.289 56.892 58.200 -0.031 0.000 0.843 19 S CB 1.586 64.718 63.200 -0.113 0.000 1.122 19 S HN -0.244 nan 8.310 nan 0.000 0.468 20 P HA 0.020 nan 4.420 nan 0.000 0.222 20 P C 0.849 178.163 177.300 0.024 0.000 1.147 20 P CA 0.759 63.860 63.100 0.001 0.000 0.790 20 P CB -0.113 31.581 31.700 -0.009 0.000 0.780 21 R N -0.984 119.519 120.500 0.005 0.000 2.310 21 R HA 0.212 4.551 4.340 -0.000 0.000 0.202 21 R C 0.531 176.950 176.300 0.200 0.000 0.933 21 R CA 0.172 56.320 56.100 0.079 0.000 1.054 21 R CB -0.369 29.918 30.300 -0.022 0.000 0.985 21 R HN 0.202 nan 8.270 nan 0.000 0.489 22 E N 0.589 120.876 120.200 0.145 0.000 2.280 22 E HA 0.402 4.751 4.350 -0.000 0.000 0.261 22 E C -1.099 175.635 176.600 0.224 0.000 1.088 22 E CA -0.860 55.691 56.400 0.251 0.000 0.915 22 E CB 2.128 31.997 29.700 0.280 0.000 1.141 22 E HN -0.088 nan 8.360 nan 0.000 0.433 23 V N 0.555 120.635 119.914 0.277 0.000 2.962 23 V HA 0.338 4.457 4.120 -0.000 0.000 0.313 23 V C -0.912 175.329 176.094 0.245 0.000 1.099 23 V CA -0.402 62.018 62.300 0.201 0.000 0.971 23 V CB 2.525 34.436 31.823 0.147 0.000 1.028 23 V HN 0.686 nan 8.190 nan 0.000 0.430 24 T N 7.278 121.926 114.554 0.158 0.000 2.837 24 T HA 0.679 5.028 4.350 -0.000 0.000 0.285 24 T C -0.254 174.535 174.700 0.149 0.000 0.984 24 T CA -0.211 61.971 62.100 0.136 0.000 1.049 24 T CB 0.816 69.718 68.868 0.056 0.000 0.947 24 T HN 0.753 nan 8.240 nan 0.000 0.472 25 M N 1.042 120.752 119.600 0.183 0.000 2.618 25 M HA 0.693 5.172 4.480 -0.000 0.000 0.281 25 M C -1.458 174.925 176.300 0.139 0.000 1.267 25 M CA -1.216 54.176 55.300 0.154 0.000 0.845 25 M CB 2.255 34.962 32.600 0.178 0.000 1.732 25 M HN 0.142 nan 8.290 nan 0.000 0.461 26 K N 1.002 121.463 120.400 0.101 0.000 2.208 26 K HA 0.478 4.798 4.320 -0.000 0.000 0.247 26 K C -1.072 175.570 176.600 0.070 0.000 0.953 26 K CA -1.028 55.307 56.287 0.080 0.000 0.837 26 K CB 2.570 35.101 32.500 0.052 0.000 1.131 26 K HN 0.616 nan 8.250 nan 0.000 0.431 27 K N 0.405 120.838 120.400 0.055 0.000 2.485 27 K HA -0.038 4.281 4.320 -0.000 0.000 0.277 27 K C 0.718 177.319 176.600 0.001 0.000 0.990 27 K CA 1.492 57.787 56.287 0.014 0.000 0.994 27 K CB 0.183 32.680 32.500 -0.006 0.000 0.906 27 K HN 0.820 nan 8.250 nan 0.000 0.488 28 G N 2.875 111.664 108.800 -0.018 0.000 2.241 28 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 28 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 28 G C -0.239 174.664 174.900 0.005 0.000 0.998 28 G CA 0.247 45.340 45.100 -0.012 0.000 0.621 28 G HN 0.736 nan 8.290 nan 0.000 0.519 29 D N 1.176 121.588 120.400 0.021 0.000 2.488 29 D HA 0.366 5.006 4.640 -0.000 0.000 0.238 29 D C 0.808 177.127 176.300 0.031 0.000 1.138 29 D CA 0.269 54.288 54.000 0.032 0.000 0.873 29 D CB 0.458 41.288 40.800 0.051 0.000 1.183 29 D HN 0.180 nan 8.370 nan 0.000 0.458 30 I N 3.918 124.505 120.570 0.028 0.000 2.312 30 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 30 I C -0.275 175.861 176.117 0.033 0.000 1.008 30 I CA -0.581 60.735 61.300 0.027 0.000 1.226 30 I CB 0.480 38.491 38.000 0.018 0.000 1.371 30 I HN 0.126 nan 8.210 nan 0.000 0.468 31 L N 5.252 126.500 121.223 0.042 0.000 2.333 31 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 31 L C 0.565 177.456 176.870 0.034 0.000 1.010 31 L CA -0.490 54.376 54.840 0.044 0.000 0.818 31 L CB 1.393 43.490 42.059 0.064 0.000 1.306 31 L HN 0.373 nan 8.230 nan 0.000 0.430 32 T N 2.431 116.997 114.554 0.020 0.000 2.743 32 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 32 T C -0.331 174.366 174.700 -0.006 0.000 0.945 32 T CA -0.201 61.901 62.100 0.003 0.000 1.030 32 T CB 0.564 69.429 68.868 -0.005 0.000 0.912 32 T HN 0.285 nan 8.240 nan 0.000 0.483 33 L N 5.916 127.126 121.223 -0.021 0.000 2.407 33 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 33 L C 0.796 177.612 176.870 -0.091 0.000 1.110 33 L CA 0.182 54.989 54.840 -0.054 0.000 0.863 33 L CB -0.437 41.558 42.059 -0.106 0.000 1.207 33 L HN 0.714 nan 8.230 nan 0.000 0.454 34 L N 3.633 124.800 121.223 -0.093 0.000 2.102 34 L HA 0.139 4.478 4.340 -0.000 0.000 0.202 34 L C 0.736 177.531 176.870 -0.125 0.000 1.076 34 L CA 0.434 55.211 54.840 -0.104 0.000 0.761 34 L CB -0.116 41.877 42.059 -0.110 0.000 0.921 34 L HN 0.650 nan 8.230 nan 0.000 0.444 35 N N -0.713 117.895 118.700 -0.153 0.000 2.478 35 N HA 0.118 4.858 4.740 -0.000 0.000 0.291 35 N C -0.625 174.753 175.510 -0.220 0.000 1.090 35 N CA 0.058 53.024 53.050 -0.141 0.000 0.911 35 N CB 1.973 40.428 38.487 -0.052 0.000 1.546 35 N HN -0.087 nan 8.380 nan 0.000 0.500 36 S N 0.385 115.860 115.700 -0.375 0.000 2.754 36 S HA 0.030 4.499 4.470 -0.000 0.000 0.247 36 S C 1.468 175.905 174.600 -0.273 0.000 1.031 36 S CA -0.063 57.674 58.200 -0.771 0.000 1.014 36 S CB -0.115 62.238 63.200 -1.412 0.000 0.918 36 S HN 0.655 nan 8.310 nan 0.000 0.519 37 T N -0.367 114.157 114.554 -0.049 0.000 2.915 37 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 37 T C 0.756 175.544 174.700 0.147 0.000 1.071 37 T CA 0.658 62.784 62.100 0.044 0.000 1.132 37 T CB -0.480 68.417 68.868 0.048 0.000 0.878 37 T HN 0.403 nan 8.240 nan 0.000 0.479 38 N N 1.352 120.208 118.700 0.260 0.000 2.455 38 N HA 0.124 4.863 4.740 -0.000 0.000 0.280 38 N C 0.816 176.557 175.510 0.385 0.000 1.055 38 N CA -0.255 52.977 53.050 0.302 0.000 0.961 38 N CB 1.469 40.155 38.487 0.331 0.000 1.121 38 N HN 0.278 nan 8.380 nan 0.000 0.476 39 K N 2.656 123.196 120.400 0.234 0.000 2.283 39 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 39 K C -0.157 176.431 176.600 -0.020 0.000 1.048 39 K CA 1.230 57.608 56.287 0.152 0.000 0.948 39 K CB 0.368 32.920 32.500 0.087 0.000 0.742 39 K HN 0.559 nan 8.250 nan 0.000 0.458 40 D N -1.380 119.008 120.400 -0.020 0.000 2.431 40 D HA 0.016 4.656 4.640 -0.000 0.000 0.227 40 D C -0.245 175.693 176.300 -0.605 0.000 1.030 40 D CA 0.479 54.312 54.000 -0.279 0.000 0.897 40 D CB 0.240 40.961 40.800 -0.132 0.000 1.058 40 D HN 0.072 nan 8.370 nan 0.000 0.500 41 W N 0.254 121.543 121.300 -0.019 0.000 2.656 41 W HA 0.380 5.041 4.660 0.002 0.000 0.327 41 W C -0.799 175.985 176.519 0.441 0.000 1.041 41 W CA -0.846 56.564 57.345 0.108 0.000 1.229 41 W CB 1.270 30.813 29.460 0.139 0.000 1.397 41 W HN -0.244 nan 8.180 nan 0.000 0.479 42 W N 2.896 124.362 121.300 0.277 0.000 2.702 42 W HA 0.434 5.093 4.660 -0.001 0.000 0.331 42 W C -0.248 176.244 176.519 -0.045 0.000 1.049 42 W CA -2.315 55.107 57.345 0.127 0.000 1.230 42 W CB 1.541 31.009 29.460 0.014 0.000 1.408 42 W HN 0.093 nan 8.180 nan 0.000 0.492 43 K N 3.076 123.395 120.400 -0.135 0.000 2.276 43 K HA 0.458 4.777 4.320 -0.000 0.000 0.285 43 K C -0.265 176.224 176.600 -0.186 0.000 1.062 43 K CA -0.141 55.807 56.287 -0.564 0.000 0.918 43 K CB 0.591 32.561 32.500 -0.883 0.000 1.055 43 K HN 0.370 nan 8.250 nan 0.000 0.477 44 V N 0.168 120.020 119.914 -0.103 0.000 3.158 44 V HA 0.589 4.709 4.120 -0.000 0.000 0.315 44 V C -0.956 175.126 176.094 -0.020 0.000 1.148 44 V CA -0.940 61.350 62.300 -0.017 0.000 1.042 44 V CB 1.782 33.640 31.823 0.059 0.000 1.101 44 V HN 0.852 nan 8.190 nan 0.000 0.448 45 E N 0.291 120.492 120.200 0.002 0.000 2.218 45 E HA 0.702 5.051 4.350 -0.000 0.000 0.263 45 E C -1.758 174.858 176.600 0.026 0.000 0.879 45 E CA -0.616 55.789 56.400 0.007 0.000 0.762 45 E CB 2.143 31.840 29.700 -0.004 0.000 1.166 45 E HN 0.796 nan 8.360 nan 0.000 0.415 46 V N 2.494 122.429 119.914 0.035 0.000 2.789 46 V HA 0.261 4.381 4.120 -0.000 0.000 0.311 46 V C -0.407 175.708 176.094 0.035 0.000 1.073 46 V CA -1.377 60.949 62.300 0.042 0.000 0.921 46 V CB 1.494 33.354 31.823 0.061 0.000 1.009 46 V HN 0.925 nan 8.190 nan 0.000 0.426 47 N N 2.243 120.961 118.700 0.030 0.000 2.782 47 N HA -0.124 4.616 4.740 -0.000 0.000 0.274 47 N C 1.119 176.643 175.510 0.023 0.000 0.962 47 N CA 1.408 54.473 53.050 0.025 0.000 0.848 47 N CB -1.205 37.297 38.487 0.026 0.000 0.923 47 N HN 1.914 nan 8.380 nan 0.000 0.575 48 G N -1.616 107.196 108.800 0.019 0.000 2.253 48 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.251 48 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.251 48 G C 0.084 174.996 174.900 0.019 0.000 0.998 48 G CA 0.326 45.436 45.100 0.017 0.000 0.621 48 G HN 0.694 nan 8.290 nan 0.000 0.524 49 R N 0.937 121.453 120.500 0.026 0.000 2.460 49 R HA 0.563 4.903 4.340 -0.000 0.000 0.303 49 R C 0.160 176.476 176.300 0.028 0.000 0.968 49 R CA -0.541 55.578 56.100 0.031 0.000 0.889 49 R CB 1.062 31.387 30.300 0.043 0.000 1.123 49 R HN 0.538 nan 8.270 nan 0.000 0.455 50 Q N 0.846 120.658 119.800 0.020 0.000 2.297 50 Q HA 0.820 5.160 4.340 -0.000 0.000 0.269 50 Q C -0.071 175.935 176.000 0.010 0.000 1.051 50 Q CA -1.241 54.560 55.803 -0.003 0.000 0.869 50 Q CB 2.552 31.272 28.738 -0.029 0.000 1.346 50 Q HN 0.774 nan 8.270 nan 0.000 0.457 51 G N 0.055 108.830 108.800 -0.042 0.000 2.341 51 G HA2 0.308 4.267 3.960 -0.000 0.000 0.293 51 G HA3 0.308 4.267 3.960 -0.000 0.000 0.293 51 G C -1.872 173.004 174.900 -0.040 0.000 1.298 51 G CA -1.019 44.100 45.100 0.032 0.000 0.868 51 G HN 0.323 nan 8.290 nan 0.000 0.540 52 F N -0.011 120.044 119.950 0.174 0.000 2.399 52 F HA 0.787 5.313 4.527 -0.001 0.000 0.328 52 F C 0.922 176.968 175.800 0.410 0.000 1.084 52 F CA -0.467 57.711 58.000 0.296 0.000 1.053 52 F CB 1.994 41.188 39.000 0.323 0.000 1.209 52 F HN 0.593 nan 8.300 nan 0.000 0.502 53 V N -1.078 119.151 119.914 0.524 0.000 3.159 53 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 53 V C -3.109 172.727 176.094 -0.430 0.000 1.190 53 V CA -3.114 59.247 62.300 0.102 0.000 1.037 53 V CB 1.985 33.822 31.823 0.024 0.000 1.060 53 V HN 0.424 nan 8.190 nan 0.000 0.437 54 P HA 0.331 nan 4.420 nan 0.000 0.271 54 P C 0.721 177.414 177.300 -1.012 0.000 1.220 54 P CA 0.528 62.687 63.100 -1.568 0.000 0.768 54 P CB 1.277 31.706 31.700 -2.119 0.000 0.848 55 A N 4.574 126.793 122.820 -1.001 0.000 1.978 55 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 55 A C 1.988 179.059 177.584 -0.855 0.000 1.170 55 A CA 2.106 53.403 52.037 -1.233 0.000 0.636 55 A CB -1.420 16.627 19.000 -1.588 0.000 0.810 55 A HN 0.539 nan 8.150 nan 0.000 0.448 56 A N -2.171 120.291 122.820 -0.596 0.000 2.206 56 A HA 0.164 4.484 4.320 -0.000 0.000 0.211 56 A C 1.579 179.255 177.584 0.152 0.000 1.158 56 A CA 0.757 52.661 52.037 -0.221 0.000 0.761 56 A CB -0.445 18.479 19.000 -0.126 0.000 0.801 56 A HN 0.547 nan 8.150 nan 0.000 0.473 57 Y N -0.784 119.393 120.300 -0.205 0.000 2.462 57 Y HA 0.217 4.767 4.550 -0.000 0.000 0.261 57 Y C 0.977 176.853 175.900 -0.041 0.000 1.146 57 Y CA -0.580 57.539 58.100 0.032 0.000 1.283 57 Y CB -0.668 37.793 38.460 0.002 0.000 1.090 57 Y HN 0.197 nan 8.280 nan 0.000 0.526 58 V N -1.475 118.439 119.914 0.000 0.000 2.994 58 V HA 0.659 4.779 4.120 -0.000 0.000 0.318 58 V C -0.470 175.622 176.094 -0.004 0.000 1.085 58 V CA -1.444 60.859 62.300 0.005 0.000 0.998 58 V CB 2.734 34.594 31.823 0.062 0.000 1.063 58 V HN -0.047 nan 8.190 nan 0.000 0.447 59 K N 1.172 121.607 120.400 0.059 0.000 2.482 59 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 59 K C -0.796 175.883 176.600 0.132 0.000 0.936 59 K CA -0.723 55.612 56.287 0.079 0.000 0.791 59 K CB 2.136 34.648 32.500 0.020 0.000 1.213 59 K HN 0.834 nan 8.250 nan 0.000 0.428 60 K N 3.551 124.059 120.400 0.180 0.000 2.350 60 K HA 0.219 4.539 4.320 -0.000 0.000 0.279 60 K C -0.578 176.062 176.600 0.066 0.000 1.027 60 K CA -0.049 56.318 56.287 0.133 0.000 0.969 60 K CB 0.518 33.092 32.500 0.124 0.000 0.954 60 K HN 0.426 nan 8.250 nan 0.000 0.474 61 L N 4.166 125.414 121.223 0.043 0.000 2.294 61 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 61 L C -0.470 176.407 176.870 0.012 0.000 1.015 61 L CA -0.876 53.978 54.840 0.023 0.000 0.831 61 L CB 1.363 43.432 42.059 0.018 0.000 1.217 61 L HN 0.652 nan 8.230 nan 0.000 0.420 62 D N 0.000 120.405 120.400 0.009 0.000 6.856 62 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 62 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 62 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683