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 2cdt_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA DATA SEQUENCE SYVKKLD 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 0.000 176.586 176.600 -0.023 0.000 0.988 6 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 6 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 7 E N 0.201 120.401 120.200 -0.001 0.000 0.000 7 E HA 0.678 5.027 4.350 -0.001 0.000 0.000 7 E C -1.891 174.700 176.600 -0.016 0.000 0.000 7 E CA -0.730 55.651 56.400 -0.031 0.000 0.000 7 E CB 0.872 nan 29.700 nan 0.000 0.000 7 E HN 0.407 nan 8.360 nan 0.000 0.000 8 L N -0.018 121.205 121.223 -0.001 0.000 2.472 8 L HA 0.866 5.206 4.340 -0.001 0.000 0.260 8 L C -0.262 176.634 176.870 0.043 0.000 0.963 8 L CA -1.372 53.479 54.840 0.018 0.000 0.829 8 L CB 2.115 44.183 42.059 0.016 0.000 1.348 8 L HN 0.939 nan 8.230 nan 0.000 0.408 9 V N 0.173 120.126 119.914 0.065 0.000 2.919 9 V HA 0.717 4.837 4.120 -0.001 0.000 0.316 9 V C -0.961 175.175 176.094 0.070 0.000 1.077 9 V CA -0.903 61.456 62.300 0.098 0.000 0.977 9 V CB 2.266 34.192 31.823 0.173 0.000 1.039 9 V HN 0.618 nan 8.190 nan 0.000 0.441 10 L N 3.338 124.597 121.223 0.060 0.000 2.313 10 L HA 0.905 5.244 4.340 -0.001 0.000 0.283 10 L C 0.460 177.347 176.870 0.029 0.000 1.013 10 L CA -0.300 54.559 54.840 0.033 0.000 0.816 10 L CB 1.075 43.139 42.059 0.008 0.000 1.236 10 L HN 1.137 nan 8.230 nan 0.000 0.419 11 A N 5.722 128.560 122.820 0.030 0.000 2.444 11 A HA 0.332 4.651 4.320 -0.001 0.000 0.273 11 A C 0.783 178.337 177.584 -0.049 0.000 1.136 11 A CA -0.137 51.920 52.037 0.033 0.000 0.799 11 A CB -0.210 18.832 19.000 0.070 0.000 1.081 11 A HN 0.967 nan 8.150 nan 0.000 0.509 12 L N 1.799 122.957 121.223 -0.109 0.000 2.446 12 L HA 0.142 4.481 4.340 -0.001 0.000 0.219 12 L C -0.325 176.106 176.870 -0.732 0.000 1.116 12 L CA 0.592 55.186 54.840 -0.409 0.000 0.844 12 L CB -0.396 41.377 42.059 -0.477 0.000 0.970 12 L HN 0.739 nan 8.230 nan 0.000 0.457 13 Y N -1.894 118.361 120.300 -0.076 0.000 2.625 13 Y HA 0.334 4.883 4.550 -0.001 0.000 0.338 13 Y C -0.451 175.455 175.900 0.010 0.000 1.123 13 Y CA -1.818 56.217 58.100 -0.108 0.000 1.046 13 Y CB 0.776 39.028 38.460 -0.347 0.000 1.299 13 Y HN -0.219 nan 8.280 nan 0.000 0.464 14 D N 0.446 120.966 120.400 0.201 0.000 2.362 14 D HA 0.181 4.820 4.640 -0.001 0.000 0.242 14 D C -1.350 175.148 176.300 0.331 0.000 1.132 14 D CA 0.592 54.711 54.000 0.198 0.000 0.907 14 D CB 0.488 41.362 40.800 0.124 0.000 1.195 14 D HN 0.450 nan 8.370 nan 0.000 0.429 15 Y N 0.699 121.098 120.300 0.164 0.000 2.298 15 Y HA 0.120 4.669 4.550 -0.002 0.000 0.322 15 Y C -1.133 174.851 175.900 0.140 0.000 1.138 15 Y CA -0.762 57.451 58.100 0.189 0.000 1.127 15 Y CB 0.968 39.579 38.460 0.251 0.000 1.178 15 Y HN 0.185 nan 8.280 nan 0.000 0.428 16 Q N 4.849 124.443 119.800 -0.342 0.000 2.304 16 Q HA 0.096 4.436 4.340 -0.001 0.000 0.260 16 Q C -0.109 175.566 176.000 -0.542 0.000 0.965 16 Q CA -0.379 55.234 55.803 -0.316 0.000 0.898 16 Q CB 1.191 29.817 28.738 -0.186 0.000 1.196 16 Q HN 0.787 nan 8.270 nan 0.000 0.402 17 E N 0.578 120.679 120.200 -0.165 0.000 2.480 17 E HA 0.061 4.411 4.350 -0.001 0.000 0.258 17 E C 0.190 176.761 176.600 -0.048 0.000 0.984 17 E CA 0.351 56.744 56.400 -0.012 0.000 0.930 17 E CB 0.315 30.072 29.700 0.094 0.000 0.936 17 E HN 0.609 nan 8.360 nan 0.000 0.466 18 K N 2.606 123.011 120.400 0.007 0.000 2.358 18 K HA 0.103 4.422 4.320 -0.001 0.000 0.200 18 K C 0.494 177.100 176.600 0.011 0.000 1.030 18 K CA 0.457 56.748 56.287 0.008 0.000 1.097 18 K CB 0.647 33.172 32.500 0.042 0.000 0.862 18 K HN 0.725 nan 8.250 nan 0.000 0.534 19 S N -1.577 114.132 115.700 0.016 0.000 2.565 19 S HA 0.497 4.966 4.470 -0.001 0.000 0.269 19 S C -2.768 171.831 174.600 -0.003 0.000 1.153 19 S CA -0.513 57.674 58.200 -0.021 0.000 0.835 19 S CB 1.787 64.935 63.200 -0.087 0.000 1.122 19 S HN -0.092 nan 8.310 nan 0.000 0.462 20 P HA 0.101 nan 4.420 nan 0.000 0.226 20 P C 1.004 178.322 177.300 0.030 0.000 1.146 20 P CA 1.379 64.483 63.100 0.007 0.000 0.773 20 P CB -0.105 31.591 31.700 -0.006 0.000 0.772 21 R N -0.556 119.958 120.500 0.024 0.000 2.586 21 R HA 0.297 4.636 4.340 -0.001 0.000 0.336 21 R C 0.461 176.883 176.300 0.203 0.000 1.060 21 R CA 0.019 56.178 56.100 0.097 0.000 1.079 21 R CB -0.969 nan 30.300 nan 0.000 1.317 21 R HN 0.290 nan 8.270 nan 0.000 0.568 22 E N -1.208 119.092 120.200 0.166 0.000 2.299 22 E HA 0.702 5.052 4.350 -0.001 0.000 0.260 22 E C -1.308 175.432 176.600 0.235 0.000 0.944 22 E CA -1.033 55.528 56.400 0.268 0.000 0.815 22 E CB 2.407 32.286 29.700 0.298 0.000 1.252 22 E HN 0.049 nan 8.360 nan 0.000 0.418 23 V N 0.439 120.523 119.914 0.284 0.000 3.007 23 V HA 0.401 4.520 4.120 -0.001 0.000 0.311 23 V C -1.026 175.225 176.094 0.261 0.000 1.120 23 V CA -0.390 62.036 62.300 0.210 0.000 0.980 23 V CB 2.409 34.325 31.823 0.155 0.000 1.033 23 V HN 0.730 nan 8.190 nan 0.000 0.429 24 T N 7.662 122.321 114.554 0.174 0.000 2.869 24 T HA 0.611 4.961 4.350 -0.001 0.000 0.295 24 T C -0.139 174.659 174.700 0.163 0.000 0.987 24 T CA -0.096 62.099 62.100 0.159 0.000 1.109 24 T CB 0.617 69.535 68.868 0.082 0.000 0.932 24 T HN 0.869 nan 8.240 nan 0.000 0.518 25 M N -0.192 119.522 119.600 0.191 0.000 2.622 25 M HA 0.763 5.242 4.480 -0.001 0.000 0.276 25 M C -1.521 174.866 176.300 0.145 0.000 1.265 25 M CA -1.157 54.237 55.300 0.158 0.000 0.850 25 M CB 2.079 34.784 32.600 0.175 0.000 1.720 25 M HN 0.188 nan 8.290 nan 0.000 0.465 26 K N 0.570 121.032 120.400 0.103 0.000 2.267 26 K HA 0.530 4.849 4.320 -0.001 0.000 0.246 26 K C -0.776 175.861 176.600 0.063 0.000 0.954 26 K CA -1.036 55.299 56.287 0.080 0.000 0.824 26 K CB 2.286 34.817 32.500 0.051 0.000 1.167 26 K HN 0.807 nan 8.250 nan 0.000 0.431 27 K N 0.023 120.447 120.400 0.041 0.000 2.591 27 K HA -0.005 4.315 4.320 -0.001 0.000 0.280 27 K C 1.333 177.925 176.600 -0.013 0.000 0.964 27 K CA 1.945 58.225 56.287 -0.013 0.000 1.014 27 K CB -0.227 32.247 32.500 -0.043 0.000 0.877 27 K HN 0.906 nan 8.250 nan 0.000 0.502 28 G N 2.583 111.363 108.800 -0.033 0.000 2.328 28 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.256 28 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.256 28 G C -0.098 174.802 174.900 0.000 0.000 1.014 28 G CA 0.500 45.587 45.100 -0.021 0.000 0.620 28 G HN 0.762 nan 8.290 nan 0.000 0.530 29 D N 0.862 121.272 120.400 0.016 0.000 2.478 29 D HA 0.364 5.003 4.640 -0.001 0.000 0.234 29 D C 0.824 177.142 176.300 0.029 0.000 1.154 29 D CA 0.376 54.393 54.000 0.028 0.000 0.874 29 D CB 0.403 41.230 40.800 0.046 0.000 1.198 29 D HN 0.194 nan 8.370 nan 0.000 0.455 30 I N 2.848 123.435 120.570 0.029 0.000 2.389 30 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 30 I C -0.155 175.983 176.117 0.035 0.000 0.999 30 I CA -0.466 60.852 61.300 0.029 0.000 1.129 30 I CB 0.713 38.724 38.000 0.020 0.000 1.288 30 I HN 0.174 nan 8.210 nan 0.000 0.444 31 L N 4.707 125.956 121.223 0.044 0.000 2.341 31 L HA 0.595 4.934 4.340 -0.001 0.000 0.267 31 L C 0.238 177.130 176.870 0.037 0.000 1.009 31 L CA -0.738 54.130 54.840 0.046 0.000 0.819 31 L CB 2.049 44.147 42.059 0.066 0.000 1.323 31 L HN 0.422 nan 8.230 nan 0.000 0.425 32 T N 2.486 117.054 114.554 0.023 0.000 2.780 32 T HA 0.349 4.698 4.350 -0.001 0.000 0.294 32 T C -0.312 174.389 174.700 0.001 0.000 0.949 32 T CA -0.329 61.776 62.100 0.007 0.000 1.074 32 T CB 1.049 69.916 68.868 -0.003 0.000 0.910 32 T HN 0.198 nan 8.240 nan 0.000 0.501 33 L N 4.866 126.082 121.223 -0.012 0.000 2.313 33 L HA 0.308 4.647 4.340 -0.001 0.000 0.282 33 L C 0.634 177.454 176.870 -0.084 0.000 1.092 33 L CA -0.035 54.781 54.840 -0.040 0.000 0.831 33 L CB -0.096 41.914 42.059 -0.082 0.000 1.159 33 L HN 0.720 nan 8.230 nan 0.000 0.442 34 L N 3.932 125.097 121.223 -0.097 0.000 2.298 34 L HA 0.245 4.585 4.340 -0.001 0.000 0.209 34 L C 0.419 177.210 176.870 -0.133 0.000 1.084 34 L CA 0.207 54.982 54.840 -0.109 0.000 0.816 34 L CB 0.035 42.026 42.059 -0.114 0.000 0.967 34 L HN 0.684 nan 8.230 nan 0.000 0.460 35 N N -0.723 117.874 118.700 -0.171 0.000 2.648 35 N HA 0.040 4.780 4.740 -0.001 0.000 0.272 35 N C -0.605 174.755 175.510 -0.251 0.000 1.118 35 N CA 0.153 53.104 53.050 -0.164 0.000 0.973 35 N CB 1.644 40.080 38.487 -0.086 0.000 1.565 35 N HN -0.087 nan 8.380 nan 0.000 0.542 36 S N 0.473 115.918 115.700 -0.425 0.000 2.651 36 S HA 0.065 4.534 4.470 -0.001 0.000 0.246 36 S C 1.340 175.754 174.600 -0.309 0.000 1.039 36 S CA 0.145 57.846 58.200 -0.832 0.000 1.013 36 S CB -0.260 62.006 63.200 -1.556 0.000 0.861 36 S HN 0.577 nan 8.310 nan 0.000 0.485 37 T N -1.048 113.461 114.554 -0.075 0.000 2.985 37 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 37 T C 0.753 175.531 174.700 0.130 0.000 1.076 37 T CA 0.266 62.382 62.100 0.028 0.000 1.135 37 T CB -0.502 68.384 68.868 0.031 0.000 0.890 37 T HN 0.436 nan 8.240 nan 0.000 0.480 38 N N 1.017 119.856 118.700 0.232 0.000 2.514 38 N HA 0.067 4.807 4.740 -0.001 0.000 0.277 38 N C 0.922 176.666 175.510 0.392 0.000 1.126 38 N CA -0.150 53.079 53.050 0.298 0.000 0.978 38 N CB 1.558 40.253 38.487 0.347 0.000 1.106 38 N HN 0.034 nan 8.380 nan 0.000 0.461 39 K N 2.140 122.691 120.400 0.252 0.000 2.211 39 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 39 K C 0.489 177.118 176.600 0.048 0.000 1.050 39 K CA 1.440 57.838 56.287 0.186 0.000 0.945 39 K CB -0.017 32.544 32.500 0.102 0.000 0.732 39 K HN 0.618 nan 8.250 nan 0.000 0.451 40 D N -2.701 117.728 120.400 0.049 0.000 2.463 40 D HA 0.083 4.722 4.640 -0.001 0.000 0.237 40 D C -0.084 175.902 176.300 -0.524 0.000 1.013 40 D CA 0.431 54.310 54.000 -0.202 0.000 0.910 40 D CB 0.312 41.116 40.800 0.007 0.000 1.080 40 D HN 0.271 nan 8.370 nan 0.000 0.498 41 W N 0.372 121.692 121.300 0.033 0.000 2.683 41 W HA 0.350 5.008 4.660 -0.003 0.000 0.329 41 W C -0.890 175.976 176.519 0.579 0.000 1.037 41 W CA -0.868 56.575 57.345 0.164 0.000 1.232 41 W CB 1.068 30.581 29.460 0.089 0.000 1.390 41 W HN -0.233 nan 8.180 nan 0.000 0.465 42 W N 3.092 124.591 121.300 0.331 0.000 2.573 42 W HA 0.448 5.109 4.660 0.001 0.000 0.326 42 W C -0.033 176.469 176.519 -0.028 0.000 1.049 42 W CA -2.308 55.133 57.345 0.159 0.000 1.220 42 W CB 1.344 30.824 29.460 0.034 0.000 1.373 42 W HN 0.106 nan 8.180 nan 0.000 0.507 43 K N 3.053 123.352 120.400 -0.169 0.000 2.312 43 K HA 0.437 4.756 4.320 -0.001 0.000 0.287 43 K C -0.449 176.044 176.600 -0.180 0.000 1.062 43 K CA -0.148 55.804 56.287 -0.558 0.000 0.934 43 K CB 0.531 32.507 32.500 -0.874 0.000 1.027 43 K HN 0.362 nan 8.250 nan 0.000 0.478 44 V N 0.452 120.308 119.914 -0.097 0.000 3.001 44 V HA 0.501 4.621 4.120 -0.001 0.000 0.314 44 V C -0.829 175.256 176.094 -0.014 0.000 1.099 44 V CA -1.042 61.251 62.300 -0.012 0.000 0.989 44 V CB 1.749 33.611 31.823 0.065 0.000 1.040 44 V HN 0.848 nan 8.190 nan 0.000 0.434 45 E N 1.219 121.418 120.200 -0.002 0.000 2.113 45 E HA 0.562 4.911 4.350 -0.001 0.000 0.273 45 E C -0.322 176.294 176.600 0.025 0.000 0.924 45 E CA -0.555 55.849 56.400 0.007 0.000 0.764 45 E CB 1.999 31.698 29.700 -0.003 0.000 1.104 45 E HN 0.636 nan 8.360 nan 0.000 0.406 46 V N 4.081 124.016 119.914 0.036 0.000 2.450 46 V HA 0.079 4.198 4.120 -0.001 0.000 0.222 46 V C 0.408 176.522 176.094 0.033 0.000 1.102 46 V CA 0.338 62.664 62.300 0.044 0.000 1.102 46 V CB -0.201 31.659 31.823 0.061 0.000 0.715 46 V HN 0.652 nan 8.190 nan 0.000 0.491 47 N N -0.590 118.129 118.700 0.032 0.000 2.640 47 N HA 0.442 5.182 4.740 -0.001 0.000 0.262 47 N C -0.170 175.354 175.510 0.023 0.000 1.174 47 N CA 1.006 54.071 53.050 0.025 0.000 0.791 47 N CB 0.751 39.253 38.487 0.025 0.000 1.279 47 N HN 0.601 nan 8.380 nan 0.000 0.535 48 D N 0.385 120.796 120.400 0.018 0.000 2.946 48 D HA -0.233 4.407 4.640 -0.001 0.000 0.202 48 D C 0.057 176.369 176.300 0.020 0.000 1.068 48 D CA 1.670 55.680 54.000 0.016 0.000 1.011 48 D CB -1.546 39.263 40.800 0.015 0.000 1.105 48 D HN 0.623 nan 8.370 nan 0.000 0.425 49 R N -0.662 119.853 120.500 0.026 0.000 2.711 49 R HA 0.734 5.073 4.340 -0.001 0.000 0.284 49 R C -0.332 175.986 176.300 0.029 0.000 0.968 49 R CA -0.575 55.544 56.100 0.032 0.000 0.924 49 R CB 1.725 32.051 30.300 0.043 0.000 1.162 49 R HN 0.472 nan 8.270 nan 0.000 0.465 50 Q N 0.166 119.982 119.800 0.027 0.000 2.375 50 Q HA 0.723 5.063 4.340 -0.001 0.000 0.271 50 Q C -0.536 175.479 176.000 0.026 0.000 1.074 50 Q CA -0.867 54.942 55.803 0.010 0.000 0.808 50 Q CB 2.853 31.585 28.738 -0.011 0.000 1.327 50 Q HN 0.875 nan 8.270 nan 0.000 0.441 51 G N 0.643 109.442 108.800 -0.002 0.000 2.313 51 G HA2 0.313 4.272 3.960 -0.001 0.000 0.296 51 G HA3 0.313 4.272 3.960 -0.001 0.000 0.296 51 G C -1.872 173.047 174.900 0.032 0.000 1.356 51 G CA -0.937 44.196 45.100 0.055 0.000 0.833 51 G HN 0.319 nan 8.290 nan 0.000 0.552 52 F N 0.133 120.187 119.950 0.173 0.000 2.375 52 F HA 0.643 5.171 4.527 0.002 0.000 0.333 52 F C 1.112 177.119 175.800 0.345 0.000 1.104 52 F CA -0.260 57.907 58.000 0.278 0.000 1.149 52 F CB 1.778 40.971 39.000 0.323 0.000 1.190 52 F HN 0.441 nan 8.300 nan 0.000 0.533 53 V N -0.654 119.511 119.914 0.419 0.000 3.126 53 V HA 0.650 4.769 4.120 -0.001 0.000 0.314 53 V C -2.918 172.876 176.094 -0.499 0.000 1.138 53 V CA -3.330 58.962 62.300 -0.014 0.000 1.034 53 V CB 1.748 33.514 31.823 -0.095 0.000 1.075 53 V HN 0.419 nan 8.190 nan 0.000 0.442 54 P HA 0.229 nan 4.420 nan 0.000 0.264 54 P C 0.867 177.557 177.300 -1.017 0.000 1.236 54 P CA 0.666 62.808 63.100 -1.596 0.000 0.811 54 P CB 0.799 31.243 31.700 -2.093 0.000 0.840 55 A N 4.160 126.391 122.820 -0.982 0.000 1.985 55 A HA -0.276 4.044 4.320 -0.001 0.000 0.223 55 A C 1.994 179.028 177.584 -0.916 0.000 1.189 55 A CA 2.661 53.954 52.037 -1.240 0.000 0.658 55 A CB -1.372 16.668 19.000 -1.599 0.000 0.820 55 A HN 0.543 nan 8.150 nan 0.000 0.464 56 S N -2.667 112.682 115.700 -0.585 0.000 2.593 56 S HA 0.122 4.592 4.470 -0.001 0.000 0.217 56 S C 0.994 175.647 174.600 0.089 0.000 0.966 56 S CA 0.125 58.171 58.200 -0.257 0.000 0.914 56 S CB -0.368 62.729 63.200 -0.171 0.000 0.776 56 S HN 0.491 nan 8.310 nan 0.000 0.523 57 Y N 2.284 122.440 120.300 -0.240 0.000 2.461 57 Y HA 0.424 4.974 4.550 -0.001 0.000 0.277 57 Y C 0.864 176.752 175.900 -0.020 0.000 1.182 57 Y CA -1.439 56.655 58.100 -0.010 0.000 1.276 57 Y CB -0.386 38.032 38.460 -0.069 0.000 1.087 57 Y HN 0.354 nan 8.280 nan 0.000 0.519 58 V N -3.624 116.307 119.914 0.029 0.000 3.001 58 V HA 0.766 4.885 4.120 -0.001 0.000 0.314 58 V C -0.714 175.390 176.094 0.017 0.000 1.099 58 V CA -1.266 61.051 62.300 0.029 0.000 0.989 58 V CB 2.257 34.123 31.823 0.071 0.000 1.040 58 V HN -0.264 nan 8.190 nan 0.000 0.434 59 K N 1.451 121.886 120.400 0.059 0.000 2.324 59 K HA 0.516 4.835 4.320 -0.001 0.000 0.253 59 K C -0.453 176.222 176.600 0.125 0.000 0.932 59 K CA -0.791 55.543 56.287 0.079 0.000 0.799 59 K CB 1.996 34.514 32.500 0.031 0.000 1.154 59 K HN 0.975 nan 8.250 nan 0.000 0.425 60 K N 2.266 122.763 120.400 0.162 0.000 2.401 60 K HA 0.260 4.579 4.320 -0.001 0.000 0.278 60 K C -0.327 176.313 176.600 0.067 0.000 1.018 60 K CA 0.041 56.401 56.287 0.123 0.000 0.981 60 K CB 0.244 32.816 32.500 0.121 0.000 0.933 60 K HN 0.397 nan 8.250 nan 0.000 0.477 61 L N 1.622 122.874 121.223 0.047 0.000 2.316 61 L HA 0.561 4.900 4.340 -0.001 0.000 0.280 61 L C -0.092 176.789 176.870 0.017 0.000 1.006 61 L CA -0.342 54.514 54.840 0.027 0.000 0.836 61 L CB 1.381 43.453 42.059 0.021 0.000 1.221 61 L HN 0.860 nan 8.230 nan 0.000 0.418 62 D N 0.000 120.408 120.400 0.013 0.000 6.856 62 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 62 D CA 0.000 54.003 54.000 0.005 0.000 0.868 62 D CB 0.000 nan 40.800 nan 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683