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 1y62_1_D DATA FIRST_RESID 3 DATA SEQUENCE RPSLcDLPAD SGSGTKAEKR IYYNSARKQc LRFDYTGQGG NENNFRRTYD DATA SEQUENCE cQRTcL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.275 176.300 -0.041 0.000 0.893 3 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 3 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 4 P HA 0.110 nan 4.420 nan 0.000 0.266 4 P C 0.123 177.425 177.300 0.002 0.000 1.195 4 P CA -0.118 62.974 63.100 -0.013 0.000 0.768 4 P CB 1.036 32.735 31.700 -0.002 0.000 0.838 5 S N 1.278 116.983 115.700 0.009 0.000 2.419 5 S HA -0.161 4.310 4.470 0.001 0.000 0.235 5 S C 1.640 176.259 174.600 0.032 0.000 1.019 5 S CA 1.397 59.608 58.200 0.018 0.000 0.982 5 S CB -0.701 62.506 63.200 0.011 0.000 0.789 5 S HN 0.589 nan 8.310 nan 0.000 0.490 6 L N -0.275 120.968 121.223 0.033 0.000 2.201 6 L HA 0.052 4.393 4.340 0.001 0.000 0.212 6 L C 2.033 178.966 176.870 0.105 0.000 1.105 6 L CA 1.130 55.997 54.840 0.045 0.000 0.775 6 L CB -1.465 40.603 42.059 0.015 0.000 0.913 6 L HN 0.160 nan 8.230 nan 0.000 0.440 7 c N 0.861 119.531 118.600 0.116 0.000 2.419 7 c HA -0.083 4.488 4.570 0.001 0.000 0.283 7 c C 1.792 176.042 174.090 0.266 0.000 1.373 7 c CA 0.775 57.218 56.329 0.190 0.000 1.781 7 c CB -1.207 41.297 42.510 -0.011 0.000 1.886 7 c HN 0.619 nan 8.230 nan 0.000 0.520 8 D N 0.317 120.806 120.400 0.148 0.000 2.363 8 D HA 0.196 4.837 4.640 0.001 0.000 0.214 8 D C 0.340 176.687 176.300 0.077 0.000 1.093 8 D CA 0.280 54.350 54.000 0.117 0.000 0.837 8 D CB 0.303 41.150 40.800 0.078 0.000 0.948 8 D HN 0.471 nan 8.370 nan 0.000 0.507 9 L N 2.494 123.763 121.223 0.077 0.000 2.357 9 L HA 0.313 4.654 4.340 0.001 0.000 0.273 9 L C -1.953 174.928 176.870 0.019 0.000 1.080 9 L CA -1.726 53.136 54.840 0.036 0.000 0.803 9 L CB 0.984 43.054 42.059 0.020 0.000 1.174 9 L HN -0.247 nan 8.230 nan 0.000 0.443 10 P HA 0.116 nan 4.420 nan 0.000 0.274 10 P C -0.886 176.302 177.300 -0.186 0.000 1.237 10 P CA -0.491 62.560 63.100 -0.082 0.000 0.793 10 P CB 0.885 32.540 31.700 -0.076 0.000 0.977 11 A N 1.535 124.124 122.820 -0.387 0.000 2.477 11 A HA 0.227 4.547 4.320 0.001 0.000 0.246 11 A C 0.129 177.458 177.584 -0.425 0.000 1.078 11 A CA 0.263 51.844 52.037 -0.759 0.000 0.770 11 A CB -0.464 17.713 19.000 -1.372 0.000 1.011 11 A HN 0.542 nan 8.150 nan 0.000 0.494 12 D N 1.699 121.926 120.400 -0.288 0.000 2.542 12 D HA 0.343 4.983 4.640 0.001 0.000 0.252 12 D C 0.797 177.273 176.300 0.292 0.000 1.222 12 D CA -0.291 53.712 54.000 0.006 0.000 0.895 12 D CB 1.303 42.118 40.800 0.025 0.000 1.207 12 D HN 0.251 nan 8.370 nan 0.000 0.558 13 S N 1.747 117.613 115.700 0.276 0.000 2.420 13 S HA 0.177 4.647 4.470 0.001 0.000 0.237 13 S C 1.261 176.011 174.600 0.249 0.000 1.023 13 S CA 0.977 59.377 58.200 0.334 0.000 0.991 13 S CB -0.549 62.746 63.200 0.158 0.000 0.792 13 S HN 0.963 nan 8.310 nan 0.000 0.488 14 G N 0.489 109.407 108.800 0.196 0.000 2.627 14 G HA2 -0.177 3.783 3.960 0.001 0.000 0.214 14 G HA3 -0.177 3.783 3.960 0.001 0.000 0.214 14 G C 0.139 175.047 174.900 0.012 0.000 1.331 14 G CA -0.052 45.115 45.100 0.112 0.000 0.891 14 G HN 0.896 nan 8.290 nan 0.000 0.539 15 S N -0.633 115.052 115.700 -0.024 0.000 2.855 15 S HA 0.630 5.101 4.470 0.001 0.000 0.249 15 S C 0.989 175.552 174.600 -0.062 0.000 1.033 15 S CA 0.849 59.030 58.200 -0.031 0.000 1.038 15 S CB 0.595 63.790 63.200 -0.009 0.000 0.960 15 S HN 2.005 nan 8.310 nan 0.000 0.548 16 G N 1.403 110.132 108.800 -0.119 0.000 2.525 16 G HA2 0.452 4.412 3.960 0.001 0.000 0.287 16 G HA3 0.452 4.412 3.960 0.001 0.000 0.287 16 G C 0.657 175.493 174.900 -0.108 0.000 1.350 16 G CA 0.072 45.094 45.100 -0.129 0.000 1.039 16 G HN 0.431 nan 8.290 nan 0.000 0.513 17 T N -2.694 111.802 114.554 -0.097 0.000 3.044 17 T HA 0.308 4.659 4.350 0.001 0.000 0.260 17 T C 0.751 175.404 174.700 -0.077 0.000 1.019 17 T CA -0.083 61.974 62.100 -0.072 0.000 0.921 17 T CB 0.135 68.973 68.868 -0.050 0.000 1.053 17 T HN 0.322 nan 8.240 nan 0.000 0.533 18 K N 1.358 121.695 120.400 -0.107 0.000 2.102 18 K HA 0.694 5.014 4.320 0.001 0.000 0.244 18 K C -0.486 176.056 176.600 -0.098 0.000 1.021 18 K CA -0.530 55.700 56.287 -0.096 0.000 0.913 18 K CB 0.828 33.265 32.500 -0.104 0.000 1.062 18 K HN 0.199 nan 8.250 nan 0.000 0.485 19 A N 2.254 125.033 122.820 -0.069 0.000 2.586 19 A HA 0.264 4.584 4.320 0.001 0.000 0.320 19 A C -0.935 176.621 177.584 -0.046 0.000 1.281 19 A CA -0.627 51.378 52.037 -0.054 0.000 0.775 19 A CB 0.201 19.181 19.000 -0.034 0.000 1.122 19 A HN 0.698 nan 8.150 nan 0.000 0.470 20 E N 1.084 121.252 120.200 -0.054 0.000 2.299 20 E HA 0.531 4.882 4.350 0.001 0.000 0.260 20 E C -0.844 175.722 176.600 -0.055 0.000 0.944 20 E CA -1.146 55.236 56.400 -0.030 0.000 0.815 20 E CB 1.621 31.326 29.700 0.008 0.000 1.252 20 E HN 0.271 nan 8.360 nan 0.000 0.418 21 K N 1.850 122.218 120.400 -0.053 0.000 2.274 21 K HA 0.479 4.799 4.320 0.001 0.000 0.262 21 K C -0.453 176.073 176.600 -0.124 0.000 0.961 21 K CA -0.689 55.543 56.287 -0.091 0.000 0.833 21 K CB 1.375 33.858 32.500 -0.027 0.000 1.102 21 K HN 0.352 nan 8.250 nan 0.000 0.436 22 R N 1.578 121.898 120.500 -0.300 0.000 2.905 22 R HA 0.566 4.906 4.340 0.001 0.000 0.260 22 R C -0.133 176.195 176.300 0.047 0.000 1.086 22 R CA -1.027 54.935 56.100 -0.231 0.000 0.978 22 R CB 1.066 31.071 30.300 -0.491 0.000 1.215 22 R HN 0.432 nan 8.270 nan 0.000 0.480 23 I N 1.915 122.677 120.570 0.320 0.000 2.474 23 I HA 0.396 4.567 4.170 0.001 0.000 0.294 23 I C -0.366 176.182 176.117 0.718 0.000 1.005 23 I CA -0.885 60.692 61.300 0.462 0.000 1.113 23 I CB 1.293 39.435 38.000 0.236 0.000 1.289 23 I HN 0.560 nan 8.210 nan 0.000 0.436 24 Y N 4.778 125.330 120.300 0.421 0.000 2.545 24 Y HA 0.595 5.145 4.550 0.000 0.000 0.348 24 Y C -1.400 174.603 175.900 0.172 0.000 1.002 24 Y CA -1.447 56.808 58.100 0.258 0.000 1.039 24 Y CB 1.383 39.733 38.460 -0.182 0.000 1.271 24 Y HN 0.471 nan 8.280 nan 0.000 0.467 25 Y N 3.722 123.956 120.300 -0.110 0.000 2.350 25 Y HA 0.340 4.889 4.550 -0.001 0.000 0.340 25 Y C -0.497 175.245 175.900 -0.263 0.000 1.006 25 Y CA -0.894 57.052 58.100 -0.256 0.000 1.166 25 Y CB 0.725 39.127 38.460 -0.096 0.000 1.168 25 Y HN 0.815 nan 8.280 nan 0.000 0.502 26 N N 3.780 121.873 118.700 -1.012 0.000 2.500 26 N HA 0.017 4.757 4.740 0.001 0.000 0.236 26 N C 0.598 175.536 175.510 -0.954 0.000 1.022 26 N CA 0.456 53.108 53.050 -0.664 0.000 0.935 26 N CB 1.124 39.344 38.487 -0.445 0.000 1.147 26 N HN 0.850 nan 8.380 nan 0.000 0.512 27 S N 2.707 118.008 115.700 -0.665 0.000 2.423 27 S HA -0.100 4.370 4.470 0.001 0.000 0.231 27 S C 1.839 176.320 174.600 -0.199 0.000 1.014 27 S CA 0.790 58.752 58.200 -0.398 0.000 0.965 27 S CB -0.057 63.145 63.200 0.004 0.000 0.785 27 S HN 0.516 nan 8.310 nan 0.000 0.495 28 A N 2.730 125.450 122.820 -0.167 0.000 1.855 28 A HA 0.049 4.369 4.320 0.001 0.000 0.215 28 A C 2.371 179.894 177.584 -0.101 0.000 1.191 28 A CA 1.154 53.136 52.037 -0.092 0.000 0.613 28 A CB -0.468 18.495 19.000 -0.062 0.000 0.829 28 A HN 0.584 nan 8.150 nan 0.000 0.442 29 R N -0.875 119.536 120.500 -0.149 0.000 2.297 29 R HA 0.130 4.470 4.340 0.001 0.000 0.197 29 R C -0.263 175.955 176.300 -0.137 0.000 0.943 29 R CA 0.324 56.350 56.100 -0.124 0.000 1.038 29 R CB -0.022 30.207 30.300 -0.118 0.000 0.957 29 R HN 0.404 nan 8.270 nan 0.000 0.484 30 K N 1.855 122.124 120.400 -0.217 0.000 3.244 30 K HA -0.217 4.103 4.320 0.001 0.000 0.270 30 K C -0.778 175.793 176.600 -0.048 0.000 1.016 30 K CA 0.976 57.201 56.287 -0.104 0.000 0.754 30 K CB -1.415 31.107 32.500 0.037 0.000 1.326 30 K HN 0.533 nan 8.250 nan 0.000 0.465 31 Q N -1.647 118.010 119.800 -0.238 0.000 2.435 31 Q HA 0.455 4.796 4.340 0.001 0.000 0.282 31 Q C -0.989 174.875 176.000 -0.226 0.000 1.020 31 Q CA -1.102 54.625 55.803 -0.126 0.000 0.820 31 Q CB 1.664 30.336 28.738 -0.109 0.000 1.436 31 Q HN 0.180 nan 8.270 nan 0.000 0.395 32 c N 2.806 121.337 118.600 -0.115 0.000 2.394 32 c HA 0.607 5.178 4.570 0.001 0.000 0.362 32 c C 0.081 174.057 174.090 -0.189 0.000 1.268 32 c CA -0.238 55.984 56.329 -0.178 0.000 1.828 32 c CB -1.234 41.195 42.510 -0.136 0.000 2.442 32 c HN 0.572 nan 8.230 nan 0.000 0.549 33 L N 3.017 124.048 121.223 -0.320 0.000 2.301 33 L HA 0.637 4.978 4.340 0.001 0.000 0.264 33 L C 0.158 177.152 176.870 0.207 0.000 1.016 33 L CA -0.913 53.874 54.840 -0.088 0.000 0.821 33 L CB 1.122 43.134 42.059 -0.079 0.000 1.346 33 L HN 0.553 nan 8.230 nan 0.000 0.429 34 R N 0.830 121.493 120.500 0.272 0.000 2.490 34 R HA 0.606 4.947 4.340 0.001 0.000 0.278 34 R C -1.080 175.513 176.300 0.488 0.000 1.069 34 R CA -0.135 56.161 56.100 0.327 0.000 1.080 34 R CB 0.910 31.309 30.300 0.164 0.000 1.030 34 R HN 0.490 nan 8.270 nan 0.000 0.491 35 F N -1.803 118.268 119.950 0.201 0.000 2.662 35 F HA 0.412 4.940 4.527 0.002 0.000 0.312 35 F C -1.316 174.540 175.800 0.093 0.000 1.113 35 F CA -1.428 56.628 58.000 0.094 0.000 0.951 35 F CB 1.438 40.397 39.000 -0.068 0.000 1.344 35 F HN 0.236 nan 8.300 nan 0.000 0.462 36 D N 1.898 122.348 120.400 0.083 0.000 2.295 36 D HA 0.135 4.776 4.640 0.001 0.000 0.248 36 D C -1.569 174.725 176.300 -0.009 0.000 1.154 36 D CA 0.379 54.364 54.000 -0.025 0.000 0.857 36 D CB 1.600 42.427 40.800 0.045 0.000 1.117 36 D HN 0.566 nan 8.370 nan 0.000 0.468 37 Y N 0.734 120.852 120.300 -0.303 0.000 2.409 37 Y HA 0.168 4.718 4.550 -0.000 0.000 0.343 37 Y C 1.209 177.056 175.900 -0.088 0.000 0.973 37 Y CA -0.987 56.995 58.100 -0.196 0.000 1.064 37 Y CB 1.697 39.935 38.460 -0.369 0.000 1.207 37 Y HN 0.254 nan 8.280 nan 0.000 0.452 38 T N 0.227 114.429 114.554 -0.587 0.000 3.169 38 T HA 0.269 4.620 4.350 0.001 0.000 0.250 38 T C 1.261 175.581 174.700 -0.632 0.000 1.111 38 T CA 0.396 62.212 62.100 -0.473 0.000 1.010 38 T CB -0.580 68.119 68.868 -0.281 0.000 0.984 38 T HN 1.519 nan 8.240 nan 0.000 0.537 39 G N 0.423 108.493 108.800 -1.216 0.000 2.148 39 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 39 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 39 G C -0.268 174.405 174.900 -0.379 0.000 0.981 39 G CA 0.325 45.062 45.100 -0.605 0.000 0.670 39 G HN 0.906 nan 8.290 nan 0.000 0.528 40 Q N -1.431 118.042 119.800 -0.545 0.000 2.438 40 Q HA 0.503 4.843 4.340 0.001 0.000 0.272 40 Q C 0.547 176.548 176.000 0.001 0.000 0.994 40 Q CA 0.301 56.037 55.803 -0.111 0.000 0.887 40 Q CB 1.317 29.995 28.738 -0.100 0.000 1.432 40 Q HN 1.898 nan 8.270 nan 0.000 0.392 41 G N 1.630 110.505 108.800 0.125 0.000 2.525 41 G HA2 0.133 4.093 3.960 0.001 0.000 0.248 41 G HA3 0.133 4.093 3.960 0.001 0.000 0.248 41 G C 0.488 175.537 174.900 0.248 0.000 1.238 41 G CA 0.212 45.395 45.100 0.138 0.000 0.926 41 G HN 1.904 nan 8.290 nan 0.000 0.574 42 G N -0.624 108.298 108.800 0.202 0.000 2.562 42 G HA2 0.310 4.270 3.960 0.001 0.000 0.250 42 G HA3 0.310 4.270 3.960 0.001 0.000 0.250 42 G C -0.030 174.923 174.900 0.089 0.000 1.269 42 G CA 1.173 46.391 45.100 0.197 0.000 0.919 42 G HN 2.852 nan 8.290 nan 0.000 0.574 43 N N -1.783 116.938 118.700 0.036 0.000 3.229 43 N HA 0.587 5.327 4.740 0.001 0.000 0.315 43 N C 0.507 175.979 175.510 -0.063 0.000 1.520 43 N CA -0.047 52.997 53.050 -0.011 0.000 0.769 43 N CB 0.572 39.050 38.487 -0.015 0.000 1.766 43 N HN 0.394 nan 8.380 nan 0.000 0.618 44 E N -0.904 119.249 120.200 -0.079 0.000 2.478 44 E HA -0.074 4.277 4.350 0.001 0.000 0.198 44 E C -0.181 176.284 176.600 -0.224 0.000 1.046 44 E CA 0.443 56.753 56.400 -0.151 0.000 0.870 44 E CB -0.524 29.105 29.700 -0.119 0.000 0.818 44 E HN 0.516 nan 8.360 nan 0.000 0.527 45 N N 2.498 121.139 118.700 -0.098 0.000 3.303 45 N HA -0.043 4.698 4.740 0.001 0.000 0.304 45 N C -1.143 174.398 175.510 0.052 0.000 1.302 45 N CA 0.025 53.092 53.050 0.028 0.000 1.213 45 N CB -0.530 38.025 38.487 0.113 0.000 1.481 45 N HN -0.105 nan 8.380 nan 0.000 0.546 46 N N 1.925 120.520 118.700 -0.175 0.000 2.572 46 N HA 0.208 4.948 4.740 0.001 0.000 0.287 46 N C -1.894 173.446 175.510 -0.284 0.000 1.136 46 N CA -0.229 52.817 53.050 -0.007 0.000 0.900 46 N CB 0.378 38.769 38.487 -0.160 0.000 1.484 46 N HN -0.051 nan 8.380 nan 0.000 0.526 47 F N 1.453 121.462 119.950 0.099 0.000 2.546 47 F HA 0.541 5.069 4.527 0.001 0.000 0.320 47 F C 1.773 177.593 175.800 0.034 0.000 1.076 47 F CA -0.841 57.189 58.000 0.051 0.000 0.928 47 F CB 1.886 40.920 39.000 0.058 0.000 1.189 47 F HN 0.282 nan 8.300 nan 0.000 0.465 48 R N 0.384 120.998 120.500 0.190 0.000 2.200 48 R HA 0.193 4.533 4.340 0.001 0.000 0.208 48 R C 0.001 176.378 176.300 0.129 0.000 1.033 48 R CA 0.583 56.753 56.100 0.117 0.000 1.000 48 R CB 0.236 30.582 30.300 0.078 0.000 0.906 48 R HN 0.503 nan 8.270 nan 0.000 0.462 49 R N -0.574 120.029 120.500 0.171 0.000 2.621 49 R HA 0.233 4.573 4.340 0.001 0.000 0.292 49 R C 0.349 176.712 176.300 0.106 0.000 0.969 49 R CA -0.401 55.778 56.100 0.132 0.000 0.887 49 R CB 1.826 32.204 30.300 0.131 0.000 1.180 49 R HN -0.114 nan 8.270 nan 0.000 0.450 50 T N 0.978 115.579 114.554 0.078 0.000 2.720 50 T HA -0.212 4.139 4.350 0.001 0.000 0.268 50 T C 1.363 176.046 174.700 -0.028 0.000 1.037 50 T CA 1.508 63.619 62.100 0.019 0.000 1.144 50 T CB -0.234 68.660 68.868 0.045 0.000 0.864 50 T HN 0.502 nan 8.240 nan 0.000 0.444 51 Y N 1.926 122.191 120.300 -0.058 0.000 2.293 51 Y HA -0.110 4.441 4.550 0.002 0.000 0.291 51 Y C 2.002 177.844 175.900 -0.097 0.000 1.137 51 Y CA 0.999 59.058 58.100 -0.069 0.000 1.202 51 Y CB -0.248 38.192 38.460 -0.034 0.000 0.990 51 Y HN 0.143 nan 8.280 nan 0.000 0.537 52 D N -1.246 119.126 120.400 -0.046 0.000 2.144 52 D HA -0.211 4.430 4.640 0.001 0.000 0.200 52 D C 2.398 178.469 176.300 -0.382 0.000 0.978 52 D CA 1.275 55.242 54.000 -0.055 0.000 0.833 52 D CB -0.805 40.112 40.800 0.194 0.000 0.961 52 D HN 0.442 nan 8.370 nan 0.000 0.470 53 c N 0.727 118.856 118.600 -0.784 0.000 2.446 53 c HA -0.096 4.475 4.570 0.001 0.000 0.277 53 c C 2.522 176.147 174.090 -0.775 0.000 1.275 53 c CA 0.819 56.238 56.329 -1.516 0.000 1.727 53 c CB -0.902 40.913 42.510 -1.157 0.000 2.010 53 c HN 0.303 nan 8.230 nan 0.000 0.486 54 Q N 0.219 119.690 119.800 -0.547 0.000 2.084 54 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 54 Q C 2.424 178.151 176.000 -0.455 0.000 0.978 54 Q CA 1.862 57.392 55.803 -0.455 0.000 0.844 54 Q CB -0.276 28.211 28.738 -0.418 0.000 0.898 54 Q HN 0.789 nan 8.270 nan 0.000 0.426 55 R N -0.427 119.765 120.500 -0.514 0.000 2.193 55 R HA 0.040 4.381 4.340 0.001 0.000 0.213 55 R C 1.732 177.890 176.300 -0.237 0.000 1.055 55 R CA 1.349 57.238 56.100 -0.351 0.000 0.995 55 R CB -0.330 29.782 30.300 -0.315 0.000 0.893 55 R HN -0.007 nan 8.270 nan 0.000 0.459 56 T N 0.292 114.698 114.554 -0.247 0.000 2.809 56 T HA -0.018 4.332 4.350 0.001 0.000 0.260 56 T C 1.775 176.343 174.700 -0.220 0.000 1.039 56 T CA 1.202 63.219 62.100 -0.138 0.000 1.141 56 T CB -0.031 68.863 68.868 0.043 0.000 0.869 56 T HN 0.381 nan 8.240 nan 0.000 0.437 57 c N 0.199 118.562 118.600 -0.394 0.000 2.700 57 c HA 0.502 5.073 4.570 0.001 0.000 0.297 57 c C 1.278 174.963 174.090 -0.675 0.000 1.293 57 c CA -0.726 55.218 56.329 -0.641 0.000 1.756 57 c CB -0.496 41.372 42.510 -1.070 0.000 2.210 57 c HN 0.397 nan 8.230 nan 0.000 0.553 58 L N 0.000 120.955 121.223 -0.446 0.000 0.000 58 L HA 0.000 4.340 4.340 0.001 0.000 0.000 58 L CA 0.000 54.685 54.840 -0.259 0.000 0.000 58 L CB 0.000 41.963 42.059 -0.160 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000