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_E 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 -0.042 0.000 0.893 3 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 3 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 4 P HA 0.230 nan 4.420 nan 0.000 0.271 4 P C 0.303 177.603 177.300 0.001 0.000 1.216 4 P CA -0.460 62.634 63.100 -0.010 0.000 0.776 4 P CB 1.305 33.008 31.700 0.005 0.000 0.881 5 S N 1.121 116.827 115.700 0.009 0.000 2.419 5 S HA -0.158 4.312 4.470 0.000 0.000 0.235 5 S C 1.684 176.303 174.600 0.032 0.000 1.019 5 S CA 1.413 59.624 58.200 0.018 0.000 0.982 5 S CB -0.776 62.431 63.200 0.013 0.000 0.789 5 S HN 0.621 nan 8.310 nan 0.000 0.490 6 L N 0.174 121.416 121.223 0.031 0.000 2.187 6 L HA -0.065 4.275 4.340 0.000 0.000 0.213 6 L C 2.069 178.994 176.870 0.092 0.000 1.100 6 L CA 1.280 56.145 54.840 0.042 0.000 0.765 6 L CB -1.567 40.507 42.059 0.025 0.000 0.904 6 L HN 0.196 nan 8.230 nan 0.000 0.437 7 c N 0.426 119.084 118.600 0.097 0.000 2.419 7 c HA -0.084 4.486 4.570 0.000 0.000 0.281 7 c C 2.031 176.269 174.090 0.247 0.000 1.336 7 c CA 0.737 57.162 56.329 0.159 0.000 1.770 7 c CB -1.168 41.320 42.510 -0.036 0.000 1.929 7 c HN 0.603 nan 8.230 nan 0.000 0.509 8 D N 0.538 121.026 120.400 0.146 0.000 2.340 8 D HA 0.165 4.805 4.640 0.000 0.000 0.220 8 D C 0.534 176.883 176.300 0.083 0.000 1.039 8 D CA 0.264 54.337 54.000 0.121 0.000 0.866 8 D CB -0.100 40.748 40.800 0.079 0.000 0.913 8 D HN 0.468 nan 8.370 nan 0.000 0.523 9 L N 2.546 123.815 121.223 0.077 0.000 2.397 9 L HA 0.212 4.552 4.340 0.000 0.000 0.271 9 L C -1.820 175.060 176.870 0.016 0.000 1.148 9 L CA -1.542 53.317 54.840 0.032 0.000 0.825 9 L CB 0.500 42.566 42.059 0.013 0.000 1.117 9 L HN -0.171 nan 8.230 nan 0.000 0.456 10 P HA 0.090 nan 4.420 nan 0.000 0.272 10 P C -0.882 176.277 177.300 -0.234 0.000 1.230 10 P CA -0.530 62.511 63.100 -0.099 0.000 0.788 10 P CB 0.818 32.463 31.700 -0.092 0.000 0.949 11 A N 1.667 124.196 122.820 -0.486 0.000 2.488 11 A HA 0.184 4.504 4.320 0.000 0.000 0.249 11 A C 0.205 177.468 177.584 -0.535 0.000 1.083 11 A CA 0.325 51.809 52.037 -0.921 0.000 0.768 11 A CB -0.482 17.530 19.000 -1.647 0.000 1.017 11 A HN 0.530 nan 8.150 nan 0.000 0.496 12 D N 1.756 121.911 120.400 -0.409 0.000 2.593 12 D HA 0.357 4.997 4.640 0.000 0.000 0.251 12 D C 0.656 177.107 176.300 0.252 0.000 1.140 12 D CA -0.317 53.649 54.000 -0.056 0.000 0.855 12 D CB 1.761 42.554 40.800 -0.012 0.000 1.267 12 D HN 0.277 nan 8.370 nan 0.000 0.532 13 S N 1.468 117.331 115.700 0.272 0.000 2.447 13 S HA 0.250 4.720 4.470 0.000 0.000 0.233 13 S C 1.163 175.932 174.600 0.281 0.000 1.006 13 S CA 0.697 59.121 58.200 0.374 0.000 0.957 13 S CB -0.329 62.987 63.200 0.194 0.000 0.773 13 S HN 0.917 nan 8.310 nan 0.000 0.507 14 G N 0.914 109.841 108.800 0.211 0.000 2.660 14 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 14 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 14 G C 0.180 175.088 174.900 0.013 0.000 1.345 14 G CA -0.117 45.054 45.100 0.118 0.000 0.877 14 G HN 0.826 nan 8.290 nan 0.000 0.549 15 S N -0.567 115.117 115.700 -0.027 0.000 2.754 15 S HA 0.621 5.091 4.470 0.000 0.000 0.247 15 S C 1.037 175.597 174.600 -0.066 0.000 1.031 15 S CA 0.838 59.017 58.200 -0.034 0.000 1.014 15 S CB 0.652 63.845 63.200 -0.012 0.000 0.918 15 S HN 1.960 nan 8.310 nan 0.000 0.519 16 G N 1.418 110.143 108.800 -0.125 0.000 2.525 16 G HA2 0.452 4.412 3.960 0.000 0.000 0.287 16 G HA3 0.452 4.412 3.960 0.000 0.000 0.287 16 G C 0.580 175.415 174.900 -0.109 0.000 1.350 16 G CA 0.056 45.075 45.100 -0.135 0.000 1.039 16 G HN 0.422 nan 8.290 nan 0.000 0.513 17 T N -2.606 111.890 114.554 -0.098 0.000 3.040 17 T HA 0.325 4.675 4.350 0.000 0.000 0.266 17 T C 0.657 175.312 174.700 -0.075 0.000 1.005 17 T CA -0.178 61.879 62.100 -0.072 0.000 0.906 17 T CB 0.149 68.987 68.868 -0.049 0.000 1.082 17 T HN 0.319 nan 8.240 nan 0.000 0.531 18 K N 1.397 121.735 120.400 -0.104 0.000 2.102 18 K HA 0.704 5.024 4.320 0.000 0.000 0.244 18 K C -0.458 176.089 176.600 -0.089 0.000 1.021 18 K CA -0.570 55.663 56.287 -0.091 0.000 0.913 18 K CB 0.926 33.365 32.500 -0.102 0.000 1.062 18 K HN 0.202 nan 8.250 nan 0.000 0.485 19 A N 2.419 125.203 122.820 -0.061 0.000 2.536 19 A HA 0.266 4.586 4.320 0.000 0.000 0.329 19 A C -0.882 176.677 177.584 -0.041 0.000 1.321 19 A CA -0.596 51.413 52.037 -0.047 0.000 0.804 19 A CB 0.160 19.142 19.000 -0.030 0.000 1.126 19 A HN 0.711 nan 8.150 nan 0.000 0.480 20 E N 1.093 121.264 120.200 -0.048 0.000 2.339 20 E HA 0.545 4.895 4.350 0.000 0.000 0.262 20 E C -0.885 175.680 176.600 -0.057 0.000 0.934 20 E CA -1.150 55.233 56.400 -0.029 0.000 0.802 20 E CB 1.697 31.402 29.700 0.008 0.000 1.275 20 E HN 0.309 nan 8.360 nan 0.000 0.427 21 K N 1.663 122.028 120.400 -0.058 0.000 2.292 21 K HA 0.508 4.828 4.320 0.000 0.000 0.257 21 K C -0.462 176.052 176.600 -0.143 0.000 0.940 21 K CA -0.750 55.471 56.287 -0.110 0.000 0.811 21 K CB 1.645 34.122 32.500 -0.039 0.000 1.120 21 K HN 0.373 nan 8.250 nan 0.000 0.428 22 R N 1.526 121.826 120.500 -0.332 0.000 2.905 22 R HA 0.563 4.903 4.340 0.000 0.000 0.260 22 R C -0.116 176.227 176.300 0.071 0.000 1.086 22 R CA -1.021 54.944 56.100 -0.225 0.000 0.978 22 R CB 1.071 31.100 30.300 -0.453 0.000 1.215 22 R HN 0.446 nan 8.270 nan 0.000 0.480 23 I N 1.676 122.446 120.570 0.333 0.000 2.562 23 I HA 0.435 4.605 4.170 0.000 0.000 0.301 23 I C -0.385 176.138 176.117 0.676 0.000 1.003 23 I CA -0.842 60.729 61.300 0.452 0.000 1.127 23 I CB 1.423 39.571 38.000 0.247 0.000 1.304 23 I HN 0.578 nan 8.210 nan 0.000 0.446 24 Y N 4.209 124.737 120.300 0.381 0.000 2.562 24 Y HA 0.563 5.113 4.550 0.000 0.000 0.345 24 Y C -1.538 174.470 175.900 0.180 0.000 1.045 24 Y CA -1.433 56.812 58.100 0.242 0.000 1.028 24 Y CB 1.318 39.695 38.460 -0.139 0.000 1.297 24 Y HN 0.468 nan 8.280 nan 0.000 0.463 25 Y N 3.631 123.853 120.300 -0.129 0.000 2.327 25 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 25 Y C -0.477 175.292 175.900 -0.218 0.000 1.035 25 Y CA -0.724 57.229 58.100 -0.244 0.000 1.165 25 Y CB 0.866 39.269 38.460 -0.094 0.000 1.181 25 Y HN 0.821 nan 8.280 nan 0.000 0.494 26 N N 4.060 122.234 118.700 -0.876 0.000 2.500 26 N HA 0.065 4.805 4.740 0.000 0.000 0.236 26 N C 0.112 175.146 175.510 -0.794 0.000 1.022 26 N CA 0.165 52.886 53.050 -0.548 0.000 0.935 26 N CB 1.152 39.413 38.487 -0.377 0.000 1.147 26 N HN 0.832 nan 8.380 nan 0.000 0.512 27 S N 2.183 117.579 115.700 -0.507 0.000 2.419 27 S HA -0.163 4.307 4.470 0.000 0.000 0.235 27 S C 1.824 176.317 174.600 -0.180 0.000 1.019 27 S CA 1.357 59.388 58.200 -0.281 0.000 0.982 27 S CB 0.043 63.262 63.200 0.032 0.000 0.789 27 S HN 0.734 nan 8.310 nan 0.000 0.490 28 A N 2.128 124.857 122.820 -0.153 0.000 1.854 28 A HA -0.012 4.309 4.320 0.000 0.000 0.214 28 A C 2.091 179.609 177.584 -0.111 0.000 1.192 28 A CA 0.910 52.891 52.037 -0.092 0.000 0.611 28 A CB -0.344 18.621 19.000 -0.059 0.000 0.832 28 A HN 0.449 nan 8.150 nan 0.000 0.442 29 R N -0.533 119.872 120.500 -0.158 0.000 2.299 29 R HA 0.122 4.462 4.340 0.000 0.000 0.197 29 R C -0.253 175.942 176.300 -0.176 0.000 0.971 29 R CA 0.353 56.368 56.100 -0.142 0.000 1.030 29 R CB -0.111 30.109 30.300 -0.133 0.000 0.932 29 R HN 0.430 nan 8.270 nan 0.000 0.477 30 K N 1.477 121.713 120.400 -0.273 0.000 3.156 30 K HA -0.201 4.119 4.320 0.000 0.000 0.266 30 K C -0.600 175.898 176.600 -0.170 0.000 0.966 30 K CA 0.764 56.919 56.287 -0.220 0.000 0.719 30 K CB -0.854 31.637 32.500 -0.015 0.000 1.333 30 K HN 0.211 nan 8.250 nan 0.000 0.468 31 Q N -0.873 118.708 119.800 -0.366 0.000 2.456 31 Q HA 0.315 4.655 4.340 0.000 0.000 0.284 31 Q C -0.790 175.042 176.000 -0.281 0.000 1.061 31 Q CA -0.607 55.069 55.803 -0.210 0.000 0.799 31 Q CB 2.189 30.827 28.738 -0.168 0.000 1.445 31 Q HN 0.287 nan 8.270 nan 0.000 0.411 32 c N 2.403 120.911 118.600 -0.154 0.000 2.200 32 c HA 0.508 5.078 4.570 0.000 0.000 0.328 32 c C -0.101 173.872 174.090 -0.196 0.000 1.148 32 c CA -0.534 55.684 56.329 -0.185 0.000 1.624 32 c CB -1.006 41.426 42.510 -0.129 0.000 2.167 32 c HN 0.407 nan 8.230 nan 0.000 0.484 33 L N 2.826 123.836 121.223 -0.355 0.000 2.331 33 L HA 0.596 4.936 4.340 0.000 0.000 0.268 33 L C 0.742 177.691 176.870 0.132 0.000 1.015 33 L CA -0.493 54.265 54.840 -0.136 0.000 0.807 33 L CB 0.394 42.389 42.059 -0.106 0.000 1.293 33 L HN 0.564 nan 8.230 nan 0.000 0.451 34 R N 0.543 121.191 120.500 0.245 0.000 2.577 34 R HA 0.655 4.995 4.340 0.000 0.000 0.269 34 R C -1.017 175.605 176.300 0.537 0.000 1.084 34 R CA -0.238 56.062 56.100 0.333 0.000 1.163 34 R CB 1.058 31.456 30.300 0.163 0.000 1.100 34 R HN 0.580 nan 8.270 nan 0.000 0.547 35 F N -2.122 117.954 119.950 0.210 0.000 2.741 35 F HA 0.340 4.867 4.527 0.000 0.000 0.311 35 F C -1.710 174.150 175.800 0.100 0.000 1.149 35 F CA -1.425 56.640 58.000 0.108 0.000 0.930 35 F CB 1.176 40.153 39.000 -0.039 0.000 1.312 35 F HN 0.302 nan 8.300 nan 0.000 0.450 36 D N 1.864 122.278 120.400 0.023 0.000 2.277 36 D HA 0.274 4.914 4.640 0.000 0.000 0.249 36 D C -1.637 174.621 176.300 -0.070 0.000 1.134 36 D CA 0.394 54.347 54.000 -0.078 0.000 0.863 36 D CB 0.888 41.702 40.800 0.024 0.000 1.143 36 D HN 0.552 nan 8.370 nan 0.000 0.458 37 Y N 1.031 121.131 120.300 -0.333 0.000 2.409 37 Y HA 0.269 4.819 4.550 -0.000 0.000 0.343 37 Y C 1.084 176.930 175.900 -0.090 0.000 0.973 37 Y CA -1.160 56.817 58.100 -0.205 0.000 1.064 37 Y CB 1.680 39.939 38.460 -0.335 0.000 1.207 37 Y HN 0.417 nan 8.280 nan 0.000 0.452 38 T N 0.074 114.313 114.554 -0.525 0.000 3.129 38 T HA 0.272 4.622 4.350 0.000 0.000 0.251 38 T C 1.270 175.636 174.700 -0.557 0.000 1.117 38 T CA 0.461 62.307 62.100 -0.424 0.000 1.034 38 T CB -0.385 68.327 68.868 -0.260 0.000 0.968 38 T HN 1.469 nan 8.240 nan 0.000 0.526 39 G N 0.415 108.566 108.800 -1.081 0.000 2.157 39 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 39 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 39 G C -0.271 174.396 174.900 -0.388 0.000 0.979 39 G CA 0.227 44.978 45.100 -0.581 0.000 0.650 39 G HN 0.907 nan 8.290 nan 0.000 0.529 40 Q N -1.205 118.274 119.800 -0.534 0.000 2.386 40 Q HA 0.512 4.852 4.340 0.000 0.000 0.274 40 Q C 0.617 176.605 176.000 -0.019 0.000 1.011 40 Q CA 0.329 56.052 55.803 -0.133 0.000 0.867 40 Q CB 1.400 30.076 28.738 -0.104 0.000 1.409 40 Q HN 1.897 nan 8.270 nan 0.000 0.395 41 G N 1.493 110.359 108.800 0.109 0.000 2.539 41 G HA2 0.117 4.077 3.960 0.000 0.000 0.256 41 G HA3 0.117 4.077 3.960 0.000 0.000 0.256 41 G C 0.485 175.539 174.900 0.257 0.000 1.233 41 G CA 0.242 45.422 45.100 0.134 0.000 0.936 41 G HN 1.932 nan 8.290 nan 0.000 0.571 42 G N -0.809 108.109 108.800 0.197 0.000 2.499 42 G HA2 0.388 4.348 3.960 0.000 0.000 0.232 42 G HA3 0.388 4.348 3.960 0.000 0.000 0.232 42 G C -0.174 174.773 174.900 0.078 0.000 1.251 42 G CA 1.036 46.252 45.100 0.194 0.000 0.917 42 G HN 2.997 nan 8.290 nan 0.000 0.580 43 N N -1.421 117.293 118.700 0.023 0.000 3.204 43 N HA 0.527 5.267 4.740 0.000 0.000 0.285 43 N C 0.570 176.036 175.510 -0.072 0.000 1.536 43 N CA 0.086 53.123 53.050 -0.022 0.000 0.832 43 N CB 0.489 38.959 38.487 -0.028 0.000 1.645 43 N HN 0.427 nan 8.380 nan 0.000 0.586 44 E N -0.738 119.414 120.200 -0.081 0.000 2.268 44 E HA -0.128 4.222 4.350 0.000 0.000 0.195 44 E C -0.129 176.344 176.600 -0.211 0.000 0.995 44 E CA 0.720 57.033 56.400 -0.145 0.000 0.836 44 E CB -0.408 29.230 29.700 -0.103 0.000 0.763 44 E HN 0.516 nan 8.360 nan 0.000 0.491 45 N N 2.420 121.065 118.700 -0.092 0.000 3.103 45 N HA -0.049 4.691 4.740 0.000 0.000 0.305 45 N C -1.089 174.425 175.510 0.007 0.000 1.232 45 N CA 0.147 53.213 53.050 0.026 0.000 1.190 45 N CB -0.655 37.890 38.487 0.096 0.000 1.461 45 N HN -0.041 nan 8.380 nan 0.000 0.538 46 N N 2.032 120.612 118.700 -0.200 0.000 2.542 46 N HA 0.231 4.971 4.740 0.000 0.000 0.288 46 N C -1.885 173.416 175.510 -0.349 0.000 1.115 46 N CA -0.227 52.783 53.050 -0.066 0.000 0.924 46 N CB 0.474 38.845 38.487 -0.193 0.000 1.526 46 N HN -0.050 nan 8.380 nan 0.000 0.515 47 F N 1.395 121.405 119.950 0.100 0.000 2.565 47 F HA 0.523 5.050 4.527 0.000 0.000 0.313 47 F C 1.733 177.559 175.800 0.043 0.000 1.091 47 F CA -0.800 57.234 58.000 0.056 0.000 0.915 47 F CB 2.069 41.106 39.000 0.061 0.000 1.208 47 F HN 0.281 nan 8.300 nan 0.000 0.453 48 R N 0.427 121.050 120.500 0.206 0.000 2.161 48 R HA 0.173 4.513 4.340 0.000 0.000 0.213 48 R C 0.072 176.453 176.300 0.135 0.000 1.055 48 R CA 0.693 56.869 56.100 0.127 0.000 0.996 48 R CB 0.256 30.609 30.300 0.088 0.000 0.901 48 R HN 0.527 nan 8.270 nan 0.000 0.456 49 R N -0.595 120.007 120.500 0.171 0.000 2.599 49 R HA 0.208 4.548 4.340 0.000 0.000 0.295 49 R C 0.589 176.947 176.300 0.098 0.000 0.963 49 R CA -0.319 55.857 56.100 0.127 0.000 0.883 49 R CB 1.792 32.164 30.300 0.120 0.000 1.171 49 R HN -0.080 nan 8.270 nan 0.000 0.450 50 T N 1.088 115.685 114.554 0.071 0.000 2.720 50 T HA -0.231 4.119 4.350 0.000 0.000 0.268 50 T C 1.353 176.011 174.700 -0.069 0.000 1.037 50 T CA 1.527 63.629 62.100 0.004 0.000 1.144 50 T CB -0.272 68.614 68.868 0.030 0.000 0.864 50 T HN 0.514 nan 8.240 nan 0.000 0.444 51 Y N 1.828 122.088 120.300 -0.067 0.000 2.333 51 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 51 Y C 2.207 178.032 175.900 -0.124 0.000 1.144 51 Y CA 1.019 59.070 58.100 -0.082 0.000 1.228 51 Y CB -0.185 38.248 38.460 -0.044 0.000 0.985 51 Y HN 0.206 nan 8.280 nan 0.000 0.542 52 D N -1.365 119.019 120.400 -0.026 0.000 2.149 52 D HA -0.215 4.425 4.640 0.000 0.000 0.201 52 D C 2.321 178.314 176.300 -0.512 0.000 0.972 52 D CA 1.319 55.275 54.000 -0.073 0.000 0.835 52 D CB -0.721 40.176 40.800 0.161 0.000 0.966 52 D HN 0.421 nan 8.370 nan 0.000 0.476 53 c N 1.011 119.064 118.600 -0.911 0.000 2.440 53 c HA -0.085 4.485 4.570 0.000 0.000 0.278 53 c C 2.565 176.218 174.090 -0.728 0.000 1.295 53 c CA 0.746 56.203 56.329 -1.453 0.000 1.738 53 c CB -0.844 41.068 42.510 -0.998 0.000 1.987 53 c HN 0.278 nan 8.230 nan 0.000 0.492 54 Q N 0.406 119.876 119.800 -0.549 0.000 2.016 54 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 54 Q C 2.405 178.136 176.000 -0.447 0.000 0.978 54 Q CA 1.838 57.337 55.803 -0.505 0.000 0.833 54 Q CB -0.350 27.960 28.738 -0.713 0.000 0.895 54 Q HN 0.795 nan 8.270 nan 0.000 0.427 55 R N -0.120 120.132 120.500 -0.413 0.000 2.285 55 R HA 0.012 4.352 4.340 0.000 0.000 0.213 55 R C 1.464 177.654 176.300 -0.183 0.000 1.068 55 R CA 1.377 57.339 56.100 -0.230 0.000 1.004 55 R CB -0.191 30.058 30.300 -0.086 0.000 0.873 55 R HN 0.040 nan 8.270 nan 0.000 0.467 56 T N -0.315 114.092 114.554 -0.245 0.000 2.953 56 T HA 0.041 4.391 4.350 0.000 0.000 0.247 56 T C 1.701 176.255 174.700 -0.244 0.000 1.029 56 T CA 0.816 62.815 62.100 -0.169 0.000 1.144 56 T CB 0.067 68.890 68.868 -0.075 0.000 0.870 56 T HN 0.360 nan 8.240 nan 0.000 0.446 57 c N 0.514 118.862 118.600 -0.419 0.000 2.935 57 c HA 0.523 5.093 4.570 0.000 0.000 0.308 57 c C 1.232 174.896 174.090 -0.710 0.000 1.263 57 c CA -0.746 55.177 56.329 -0.676 0.000 1.738 57 c CB -0.570 41.279 42.510 -1.101 0.000 2.237 57 c HN 0.400 nan 8.230 nan 0.000 0.600 58 L N 0.000 120.956 121.223 -0.445 0.000 0.000 58 L HA 0.000 4.340 4.340 0.000 0.000 0.000 58 L CA 0.000 54.694 54.840 -0.243 0.000 0.000 58 L CB 0.000 41.956 42.059 -0.172 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000