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_F 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 0.000 176.287 176.300 -0.022 0.000 0.893 3 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 3 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 4 P HA 0.048 nan 4.420 nan 0.000 0.267 4 P C 0.326 177.637 177.300 0.018 0.000 1.200 4 P CA 0.453 63.556 63.100 0.005 0.000 0.772 4 P CB 1.400 33.111 31.700 0.018 0.000 0.855 5 S N 1.162 116.875 115.700 0.021 0.000 2.442 5 S HA -0.136 4.335 4.470 0.001 0.000 0.236 5 S C 1.736 176.360 174.600 0.041 0.000 1.007 5 S CA 1.103 59.319 58.200 0.028 0.000 0.965 5 S CB -0.749 62.463 63.200 0.019 0.000 0.773 5 S HN 0.523 nan 8.310 nan 0.000 0.504 6 L N 0.319 121.568 121.223 0.044 0.000 2.191 6 L HA 0.054 4.395 4.340 0.001 0.000 0.212 6 L C 2.265 179.197 176.870 0.104 0.000 1.103 6 L CA 1.337 56.210 54.840 0.054 0.000 0.769 6 L CB -1.715 40.367 42.059 0.039 0.000 0.908 6 L HN 0.252 nan 8.230 nan 0.000 0.438 7 c N 0.961 119.633 118.600 0.121 0.000 2.422 7 c HA -0.082 4.488 4.570 0.001 0.000 0.286 7 c C 1.815 176.048 174.090 0.238 0.000 1.412 7 c CA 0.763 57.209 56.329 0.195 0.000 1.786 7 c CB -1.289 41.267 42.510 0.076 0.000 1.835 7 c HN 0.630 nan 8.230 nan 0.000 0.533 8 D N 0.264 120.748 120.400 0.139 0.000 2.349 8 D HA 0.178 4.818 4.640 0.001 0.000 0.214 8 D C 0.559 176.902 176.300 0.071 0.000 1.063 8 D CA 0.185 54.247 54.000 0.103 0.000 0.847 8 D CB -0.020 40.820 40.800 0.068 0.000 0.933 8 D HN 0.439 nan 8.370 nan 0.000 0.513 9 L N 1.907 123.171 121.223 0.069 0.000 2.439 9 L HA 0.212 4.553 4.340 0.001 0.000 0.269 9 L C -2.001 174.874 176.870 0.008 0.000 1.179 9 L CA -1.545 53.309 54.840 0.024 0.000 0.828 9 L CB 0.273 42.334 42.059 0.004 0.000 1.106 9 L HN -0.262 nan 8.230 nan 0.000 0.467 10 P HA 0.142 nan 4.420 nan 0.000 0.274 10 P C -0.903 176.216 177.300 -0.301 0.000 1.246 10 P CA -0.538 62.492 63.100 -0.117 0.000 0.795 10 P CB 0.608 32.248 31.700 -0.101 0.000 1.006 11 A N 1.242 123.702 122.820 -0.600 0.000 2.477 11 A HA 0.289 4.610 4.320 0.001 0.000 0.246 11 A C -0.006 177.238 177.584 -0.568 0.000 1.078 11 A CA 0.513 51.891 52.037 -1.097 0.000 0.770 11 A CB -0.517 17.521 19.000 -1.603 0.000 1.011 11 A HN 0.494 nan 8.150 nan 0.000 0.494 12 D N 1.497 121.619 120.400 -0.464 0.000 2.476 12 D HA 0.357 4.997 4.640 0.001 0.000 0.251 12 D C 0.835 177.318 176.300 0.305 0.000 1.291 12 D CA -0.257 53.714 54.000 -0.049 0.000 0.939 12 D CB 1.360 42.142 40.800 -0.030 0.000 1.221 12 D HN 0.265 nan 8.370 nan 0.000 0.567 13 S N 1.567 117.448 115.700 0.301 0.000 2.387 13 S HA 0.197 4.667 4.470 0.001 0.000 0.230 13 S C 1.260 176.018 174.600 0.264 0.000 1.035 13 S CA 1.047 59.455 58.200 0.347 0.000 1.014 13 S CB -0.434 62.861 63.200 0.158 0.000 0.836 13 S HN 0.942 nan 8.310 nan 0.000 0.466 14 G N 0.285 109.195 108.800 0.184 0.000 2.500 14 G HA2 -0.151 3.809 3.960 0.001 0.000 0.209 14 G HA3 -0.151 3.809 3.960 0.001 0.000 0.209 14 G C 0.334 175.236 174.900 0.003 0.000 1.283 14 G CA 0.090 45.250 45.100 0.101 0.000 0.960 14 G HN 0.783 nan 8.290 nan 0.000 0.528 15 S N -0.627 115.053 115.700 -0.034 0.000 2.603 15 S HA 0.580 5.051 4.470 0.001 0.000 0.232 15 S C 1.336 175.894 174.600 -0.071 0.000 1.016 15 S CA 1.061 59.237 58.200 -0.039 0.000 0.976 15 S CB 0.603 63.793 63.200 -0.016 0.000 0.921 15 S HN 1.996 nan 8.310 nan 0.000 0.516 16 G N 1.663 110.384 108.800 -0.131 0.000 2.516 16 G HA2 0.404 4.364 3.960 0.001 0.000 0.276 16 G HA3 0.404 4.364 3.960 0.001 0.000 0.276 16 G C 0.616 175.448 174.900 -0.114 0.000 1.390 16 G CA 0.349 45.366 45.100 -0.138 0.000 1.050 16 G HN 0.509 nan 8.290 nan 0.000 0.519 17 T N -3.067 111.424 114.554 -0.105 0.000 3.111 17 T HA 0.338 4.688 4.350 0.001 0.000 0.284 17 T C 0.588 175.239 174.700 -0.081 0.000 0.983 17 T CA -0.230 61.823 62.100 -0.078 0.000 0.900 17 T CB 0.139 68.975 68.868 -0.054 0.000 1.132 17 T HN 0.330 nan 8.240 nan 0.000 0.531 18 K N 1.372 121.706 120.400 -0.110 0.000 2.102 18 K HA 0.721 5.042 4.320 0.001 0.000 0.244 18 K C -0.493 176.050 176.600 -0.095 0.000 1.021 18 K CA -0.563 55.667 56.287 -0.095 0.000 0.913 18 K CB 1.042 33.480 32.500 -0.104 0.000 1.062 18 K HN 0.232 nan 8.250 nan 0.000 0.485 19 A N 2.422 125.203 122.820 -0.065 0.000 2.431 19 A HA 0.293 4.614 4.320 0.001 0.000 0.318 19 A C -0.870 176.688 177.584 -0.043 0.000 1.330 19 A CA -0.591 51.415 52.037 -0.052 0.000 0.804 19 A CB 0.270 19.250 19.000 -0.034 0.000 1.135 19 A HN 0.725 nan 8.150 nan 0.000 0.483 20 E N 1.107 121.276 120.200 -0.051 0.000 2.431 20 E HA 0.587 4.937 4.350 0.001 0.000 0.268 20 E C -1.052 175.515 176.600 -0.056 0.000 0.953 20 E CA -1.158 55.223 56.400 -0.032 0.000 0.810 20 E CB 1.703 31.404 29.700 0.001 0.000 1.369 20 E HN 0.331 nan 8.360 nan 0.000 0.440 21 K N 1.389 121.753 120.400 -0.060 0.000 2.397 21 K HA 0.505 4.826 4.320 0.001 0.000 0.253 21 K C -0.656 175.855 176.600 -0.148 0.000 0.932 21 K CA -0.775 55.445 56.287 -0.112 0.000 0.795 21 K CB 1.993 34.471 32.500 -0.037 0.000 1.159 21 K HN 0.358 nan 8.250 nan 0.000 0.424 22 R N 1.505 121.790 120.500 -0.358 0.000 2.912 22 R HA 0.563 4.903 4.340 0.001 0.000 0.262 22 R C -0.155 176.207 176.300 0.103 0.000 1.057 22 R CA -1.055 54.901 56.100 -0.241 0.000 0.981 22 R CB 1.157 31.155 30.300 -0.503 0.000 1.201 22 R HN 0.459 nan 8.270 nan 0.000 0.484 23 I N 2.265 123.050 120.570 0.358 0.000 2.377 23 I HA 0.364 4.534 4.170 0.001 0.000 0.293 23 I C -0.257 176.283 176.117 0.705 0.000 0.987 23 I CA -0.799 60.789 61.300 0.480 0.000 1.185 23 I CB 0.967 39.133 38.000 0.277 0.000 1.341 23 I HN 0.554 nan 8.210 nan 0.000 0.455 24 Y N 5.270 125.812 120.300 0.403 0.000 2.545 24 Y HA 0.577 5.127 4.550 0.000 0.000 0.348 24 Y C -1.471 174.546 175.900 0.194 0.000 1.002 24 Y CA -1.461 56.793 58.100 0.256 0.000 1.039 24 Y CB 1.367 39.725 38.460 -0.169 0.000 1.271 24 Y HN 0.452 nan 8.280 nan 0.000 0.467 25 Y N 3.818 124.061 120.300 -0.096 0.000 2.350 25 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 25 Y C -0.390 175.335 175.900 -0.292 0.000 1.006 25 Y CA -0.811 57.138 58.100 -0.251 0.000 1.166 25 Y CB 0.682 39.085 38.460 -0.096 0.000 1.168 25 Y HN 0.806 nan 8.280 nan 0.000 0.502 26 N N 3.772 121.904 118.700 -0.947 0.000 2.558 26 N HA 0.016 4.756 4.740 0.001 0.000 0.233 26 N C 0.600 175.598 175.510 -0.852 0.000 1.038 26 N CA 0.427 53.100 53.050 -0.629 0.000 0.934 26 N CB 1.015 39.210 38.487 -0.486 0.000 1.175 26 N HN 0.838 nan 8.380 nan 0.000 0.512 27 S N 2.715 118.048 115.700 -0.612 0.000 2.402 27 S HA -0.127 4.343 4.470 0.001 0.000 0.229 27 S C 1.933 176.401 174.600 -0.220 0.000 1.021 27 S CA 0.854 58.809 58.200 -0.407 0.000 0.974 27 S CB -0.150 63.059 63.200 0.015 0.000 0.800 27 S HN 0.503 nan 8.310 nan 0.000 0.484 28 A N 2.692 125.413 122.820 -0.166 0.000 1.877 28 A HA -0.027 4.293 4.320 0.001 0.000 0.216 28 A C 2.377 179.890 177.584 -0.118 0.000 1.186 28 A CA 1.323 53.301 52.037 -0.099 0.000 0.620 28 A CB -0.529 18.432 19.000 -0.065 0.000 0.822 28 A HN 0.599 nan 8.150 nan 0.000 0.443 29 R N -0.450 119.945 120.500 -0.175 0.000 2.297 29 R HA 0.043 4.383 4.340 0.001 0.000 0.197 29 R C 0.166 176.358 176.300 -0.181 0.000 0.943 29 R CA 0.655 56.661 56.100 -0.156 0.000 1.038 29 R CB -0.186 30.023 30.300 -0.152 0.000 0.957 29 R HN 0.752 nan 8.270 nan 0.000 0.484 30 K N 1.104 121.345 120.400 -0.264 0.000 3.077 30 K HA -0.284 4.037 4.320 0.001 0.000 0.264 30 K C -1.011 175.522 176.600 -0.113 0.000 1.008 30 K CA 1.355 57.540 56.287 -0.170 0.000 0.740 30 K CB -1.973 30.523 32.500 -0.007 0.000 1.273 30 K HN 0.494 nan 8.250 nan 0.000 0.477 31 Q N -1.120 118.489 119.800 -0.317 0.000 2.391 31 Q HA 0.504 4.844 4.340 0.001 0.000 0.279 31 Q C -1.152 174.710 176.000 -0.231 0.000 1.028 31 Q CA -1.087 54.630 55.803 -0.143 0.000 0.836 31 Q CB 1.683 30.353 28.738 -0.112 0.000 1.414 31 Q HN 0.265 nan 8.270 nan 0.000 0.397 32 c N 2.864 121.426 118.600 -0.064 0.000 2.464 32 c HA 0.548 5.118 4.570 0.001 0.000 0.370 32 c C 0.209 174.213 174.090 -0.144 0.000 1.267 32 c CA -0.174 56.094 56.329 -0.101 0.000 1.781 32 c CB -1.382 41.089 42.510 -0.065 0.000 2.431 32 c HN 0.575 nan 8.230 nan 0.000 0.556 33 L N 3.070 124.138 121.223 -0.258 0.000 2.256 33 L HA 0.658 4.998 4.340 0.001 0.000 0.261 33 L C 0.328 177.296 176.870 0.164 0.000 1.022 33 L CA -0.935 53.851 54.840 -0.089 0.000 0.828 33 L CB 0.913 42.897 42.059 -0.125 0.000 1.374 33 L HN 0.510 nan 8.230 nan 0.000 0.436 34 R N 0.500 121.150 120.500 0.250 0.000 2.486 34 R HA 0.643 4.984 4.340 0.001 0.000 0.286 34 R C -1.311 175.286 176.300 0.496 0.000 0.999 34 R CA -0.375 55.925 56.100 0.333 0.000 0.993 34 R CB 1.506 31.906 30.300 0.167 0.000 1.084 34 R HN 0.495 nan 8.270 nan 0.000 0.487 35 F N -1.464 118.611 119.950 0.207 0.000 2.645 35 F HA 0.406 4.934 4.527 0.001 0.000 0.310 35 F C -1.209 174.650 175.800 0.098 0.000 1.102 35 F CA -1.414 56.651 58.000 0.107 0.000 0.952 35 F CB 1.374 40.343 39.000 -0.051 0.000 1.326 35 F HN 0.215 nan 8.300 nan 0.000 0.456 36 D N 2.124 122.546 120.400 0.037 0.000 2.317 36 D HA 0.116 4.756 4.640 0.001 0.000 0.252 36 D C -1.509 174.749 176.300 -0.070 0.000 1.174 36 D CA 0.499 54.465 54.000 -0.057 0.000 0.866 36 D CB 1.187 42.003 40.800 0.027 0.000 1.127 36 D HN 0.588 nan 8.370 nan 0.000 0.467 37 Y N 1.063 121.151 120.300 -0.354 0.000 2.341 37 Y HA 0.156 4.707 4.550 0.000 0.000 0.338 37 Y C 1.341 177.171 175.900 -0.116 0.000 0.965 37 Y CA -0.978 56.969 58.100 -0.255 0.000 1.108 37 Y CB 1.461 39.662 38.460 -0.431 0.000 1.180 37 Y HN 0.262 nan 8.280 nan 0.000 0.458 38 T N 0.801 115.052 114.554 -0.504 0.000 3.160 38 T HA 0.214 4.565 4.350 0.001 0.000 0.257 38 T C 1.400 175.743 174.700 -0.595 0.000 1.147 38 T CA 0.644 62.483 62.100 -0.436 0.000 1.064 38 T CB -0.607 68.095 68.868 -0.276 0.000 0.949 38 T HN 1.476 nan 8.240 nan 0.000 0.526 39 G N 0.252 108.370 108.800 -1.137 0.000 2.179 39 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 39 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 39 G C -0.228 174.403 174.900 -0.448 0.000 0.977 39 G CA 0.309 45.025 45.100 -0.640 0.000 0.641 39 G HN 0.940 nan 8.290 nan 0.000 0.533 40 Q N -1.168 118.272 119.800 -0.600 0.000 2.391 40 Q HA 0.516 4.857 4.340 0.001 0.000 0.279 40 Q C 0.675 176.664 176.000 -0.018 0.000 1.028 40 Q CA 0.327 56.044 55.803 -0.144 0.000 0.836 40 Q CB 1.406 30.079 28.738 -0.108 0.000 1.414 40 Q HN 1.865 nan 8.270 nan 0.000 0.397 41 G N 1.611 110.482 108.800 0.118 0.000 2.512 41 G HA2 0.087 4.047 3.960 0.001 0.000 0.254 41 G HA3 0.087 4.047 3.960 0.001 0.000 0.254 41 G C 0.544 175.593 174.900 0.247 0.000 1.199 41 G CA 0.265 45.445 45.100 0.133 0.000 0.941 41 G HN 1.961 nan 8.290 nan 0.000 0.569 42 G N -0.482 108.438 108.800 0.200 0.000 2.562 42 G HA2 0.291 4.252 3.960 0.001 0.000 0.250 42 G HA3 0.291 4.252 3.960 0.001 0.000 0.250 42 G C -0.010 174.937 174.900 0.079 0.000 1.269 42 G CA 1.235 46.452 45.100 0.196 0.000 0.919 42 G HN 2.835 nan 8.290 nan 0.000 0.574 43 N N -1.378 117.333 118.700 0.018 0.000 3.038 43 N HA 0.578 5.318 4.740 0.001 0.000 0.307 43 N C 0.455 175.916 175.510 -0.081 0.000 1.441 43 N CA -0.105 52.927 53.050 -0.031 0.000 0.772 43 N CB 0.655 39.117 38.487 -0.043 0.000 1.651 43 N HN 0.415 nan 8.380 nan 0.000 0.593 44 E N -0.997 119.152 120.200 -0.086 0.000 2.511 44 E HA -0.066 4.285 4.350 0.001 0.000 0.196 44 E C -0.294 176.182 176.600 -0.208 0.000 1.066 44 E CA 0.397 56.712 56.400 -0.142 0.000 0.871 44 E CB -0.527 29.117 29.700 -0.094 0.000 0.863 44 E HN 0.490 nan 8.360 nan 0.000 0.520 45 N N 2.416 121.040 118.700 -0.126 0.000 3.229 45 N HA -0.010 4.730 4.740 0.001 0.000 0.275 45 N C -1.291 174.181 175.510 -0.063 0.000 1.225 45 N CA -0.086 52.951 53.050 -0.023 0.000 1.119 45 N CB -0.351 38.185 38.487 0.081 0.000 1.392 45 N HN -0.121 nan 8.380 nan 0.000 0.520 46 N N 2.394 120.916 118.700 -0.296 0.000 2.542 46 N HA 0.249 4.989 4.740 0.001 0.000 0.288 46 N C -1.957 173.290 175.510 -0.438 0.000 1.115 46 N CA -0.195 52.780 53.050 -0.124 0.000 0.924 46 N CB 0.455 38.813 38.487 -0.216 0.000 1.526 46 N HN 0.007 nan 8.380 nan 0.000 0.515 47 F N 1.502 121.522 119.950 0.116 0.000 2.565 47 F HA 0.530 5.057 4.527 0.000 0.000 0.313 47 F C 1.712 177.542 175.800 0.050 0.000 1.091 47 F CA -0.811 57.228 58.000 0.065 0.000 0.915 47 F CB 2.061 41.103 39.000 0.070 0.000 1.208 47 F HN 0.281 nan 8.300 nan 0.000 0.453 48 R N 0.441 121.062 120.500 0.202 0.000 2.093 48 R HA 0.168 4.508 4.340 0.001 0.000 0.224 48 R C 0.126 176.510 176.300 0.140 0.000 1.101 48 R CA 0.754 56.930 56.100 0.127 0.000 0.979 48 R CB 0.207 30.560 30.300 0.087 0.000 0.877 48 R HN 0.514 nan 8.270 nan 0.000 0.441 49 R N -0.142 120.461 120.500 0.171 0.000 2.514 49 R HA 0.209 4.549 4.340 0.001 0.000 0.301 49 R C 0.634 176.999 176.300 0.108 0.000 0.962 49 R CA -0.326 55.853 56.100 0.132 0.000 0.882 49 R CB 1.675 32.049 30.300 0.124 0.000 1.143 49 R HN -0.046 nan 8.270 nan 0.000 0.452 50 T N 1.151 115.753 114.554 0.081 0.000 2.759 50 T HA -0.214 4.137 4.350 0.001 0.000 0.269 50 T C 1.361 176.019 174.700 -0.071 0.000 1.042 50 T CA 1.482 63.590 62.100 0.013 0.000 1.140 50 T CB -0.252 68.639 68.868 0.037 0.000 0.864 50 T HN 0.511 nan 8.240 nan 0.000 0.455 51 Y N 1.906 122.170 120.300 -0.060 0.000 2.224 51 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 51 Y C 2.213 178.035 175.900 -0.131 0.000 1.146 51 Y CA 1.203 59.254 58.100 -0.081 0.000 1.182 51 Y CB -0.211 38.223 38.460 -0.044 0.000 0.983 51 Y HN 0.171 nan 8.280 nan 0.000 0.524 52 D N -1.310 119.072 120.400 -0.030 0.000 2.144 52 D HA -0.223 4.417 4.640 0.001 0.000 0.200 52 D C 2.359 178.339 176.300 -0.534 0.000 0.978 52 D CA 1.314 55.259 54.000 -0.093 0.000 0.833 52 D CB -0.813 40.069 40.800 0.137 0.000 0.961 52 D HN 0.429 nan 8.370 nan 0.000 0.470 53 c N 0.791 118.859 118.600 -0.886 0.000 2.425 53 c HA -0.095 4.475 4.570 0.001 0.000 0.277 53 c C 2.521 176.153 174.090 -0.764 0.000 1.280 53 c CA 0.804 56.279 56.329 -1.423 0.000 1.744 53 c CB -0.866 41.107 42.510 -0.894 0.000 1.989 53 c HN 0.292 nan 8.230 nan 0.000 0.491 54 Q N -0.162 119.292 119.800 -0.577 0.000 2.049 54 Q HA -0.109 4.231 4.340 0.001 0.000 0.198 54 Q C 2.520 178.241 176.000 -0.464 0.000 0.971 54 Q CA 1.348 56.833 55.803 -0.529 0.000 0.833 54 Q CB -0.240 28.098 28.738 -0.668 0.000 0.896 54 Q HN 0.663 nan 8.270 nan 0.000 0.434 55 R N -0.122 120.128 120.500 -0.417 0.000 2.105 55 R HA -0.109 4.231 4.340 0.001 0.000 0.239 55 R C 2.217 178.399 176.300 -0.198 0.000 1.135 55 R CA 1.714 57.677 56.100 -0.227 0.000 0.967 55 R CB -0.282 29.966 30.300 -0.086 0.000 0.861 55 R HN 0.248 nan 8.270 nan 0.000 0.442 56 T N -0.643 113.763 114.554 -0.245 0.000 2.851 56 T HA -0.059 4.292 4.350 0.001 0.000 0.262 56 T C 1.873 176.423 174.700 -0.251 0.000 1.043 56 T CA 1.018 63.014 62.100 -0.173 0.000 1.140 56 T CB 0.031 68.857 68.868 -0.070 0.000 0.872 56 T HN 0.349 nan 8.240 nan 0.000 0.446 57 c N 0.098 118.432 118.600 -0.443 0.000 2.935 57 c HA 0.513 5.084 4.570 0.001 0.000 0.308 57 c C 1.296 174.927 174.090 -0.765 0.000 1.263 57 c CA -0.841 55.077 56.329 -0.685 0.000 1.738 57 c CB -0.489 41.375 42.510 -1.077 0.000 2.237 57 c HN 0.415 nan 8.230 nan 0.000 0.600 58 L N 0.000 120.888 121.223 -0.558 0.000 0.000 58 L HA 0.000 4.340 4.340 0.001 0.000 0.000 58 L CA 0.000 54.633 54.840 -0.346 0.000 0.000 58 L CB 0.000 41.912 42.059 -0.245 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000