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_A 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 0.000 176.281 176.300 -0.031 0.000 0.893 3 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 3 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 4 P HA 0.087 nan 4.420 nan 0.000 0.265 4 P C 0.482 177.793 177.300 0.019 0.000 1.193 4 P CA -0.179 62.923 63.100 0.004 0.000 0.765 4 P CB 1.065 32.777 31.700 0.020 0.000 0.823 5 S N 2.251 117.964 115.700 0.021 0.000 2.465 5 S HA -0.190 4.280 4.470 0.000 0.000 0.241 5 S C 1.539 176.166 174.600 0.045 0.000 1.000 5 S CA 1.174 59.392 58.200 0.030 0.000 0.964 5 S CB -1.039 62.174 63.200 0.021 0.000 0.763 5 S HN 0.514 nan 8.310 nan 0.000 0.512 6 L N -0.163 121.090 121.223 0.050 0.000 2.275 6 L HA 0.175 4.515 4.340 0.000 0.000 0.215 6 L C 2.152 179.092 176.870 0.116 0.000 1.119 6 L CA 0.719 55.596 54.840 0.063 0.000 0.790 6 L CB -1.576 40.511 42.059 0.047 0.000 0.919 6 L HN 0.285 nan 8.230 nan 0.000 0.443 7 c N 0.790 119.468 118.600 0.131 0.000 2.472 7 c HA 0.009 4.579 4.570 0.000 0.000 0.278 7 c C 1.815 176.050 174.090 0.243 0.000 1.447 7 c CA 0.374 56.831 56.329 0.214 0.000 1.773 7 c CB -1.187 41.385 42.510 0.103 0.000 1.793 7 c HN 0.606 nan 8.230 nan 0.000 0.544 8 D N 0.552 121.035 120.400 0.140 0.000 2.354 8 D HA 0.149 4.789 4.640 0.000 0.000 0.209 8 D C 0.690 177.032 176.300 0.070 0.000 1.015 8 D CA 0.215 54.275 54.000 0.099 0.000 0.867 8 D CB -0.010 40.829 40.800 0.066 0.000 0.933 8 D HN 0.435 nan 8.370 nan 0.000 0.520 9 L N 2.799 124.066 121.223 0.073 0.000 2.461 9 L HA 0.163 4.504 4.340 0.000 0.000 0.272 9 L C -1.856 175.034 176.870 0.033 0.000 1.197 9 L CA -1.248 53.616 54.840 0.041 0.000 0.836 9 L CB 0.117 42.195 42.059 0.030 0.000 1.105 9 L HN -0.160 nan 8.230 nan 0.000 0.477 10 P HA 0.190 nan 4.420 nan 0.000 0.279 10 P C -1.002 176.165 177.300 -0.221 0.000 1.252 10 P CA -0.628 62.432 63.100 -0.067 0.000 0.811 10 P CB 1.167 32.829 31.700 -0.064 0.000 1.035 11 A N 1.805 124.327 122.820 -0.496 0.000 2.546 11 A HA 0.128 4.448 4.320 0.000 0.000 0.243 11 A C 0.257 177.535 177.584 -0.510 0.000 1.063 11 A CA 0.547 51.966 52.037 -1.029 0.000 0.757 11 A CB -0.562 17.420 19.000 -1.697 0.000 0.991 11 A HN 0.559 nan 8.150 nan 0.000 0.503 12 D N 2.014 122.204 120.400 -0.351 0.000 2.542 12 D HA 0.313 4.953 4.640 0.000 0.000 0.252 12 D C 0.638 177.144 176.300 0.344 0.000 1.222 12 D CA -0.311 53.696 54.000 0.011 0.000 0.895 12 D CB 1.606 42.421 40.800 0.024 0.000 1.207 12 D HN 0.315 nan 8.370 nan 0.000 0.558 13 S N 1.468 117.356 115.700 0.314 0.000 2.442 13 S HA 0.187 4.657 4.470 0.000 0.000 0.236 13 S C 1.184 175.927 174.600 0.239 0.000 1.007 13 S CA 0.851 59.259 58.200 0.346 0.000 0.965 13 S CB -0.273 63.026 63.200 0.165 0.000 0.773 13 S HN 0.919 nan 8.310 nan 0.000 0.504 14 G N 0.570 109.482 108.800 0.186 0.000 2.728 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.294 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.294 14 G C 0.597 175.494 174.900 -0.005 0.000 1.342 14 G CA -0.010 45.148 45.100 0.097 0.000 0.866 14 G HN 0.644 nan 8.290 nan 0.000 0.534 15 S N -0.606 115.075 115.700 -0.031 0.000 2.483 15 S HA 0.461 4.931 4.470 0.000 0.000 0.221 15 S C 1.872 176.426 174.600 -0.076 0.000 1.030 15 S CA 1.317 59.493 58.200 -0.040 0.000 0.925 15 S CB -0.093 63.095 63.200 -0.019 0.000 0.795 15 S HN 2.165 nan 8.310 nan 0.000 0.511 16 G N 1.684 110.405 108.800 -0.133 0.000 2.597 16 G HA2 0.292 4.252 3.960 0.000 0.000 0.283 16 G HA3 0.292 4.252 3.960 0.000 0.000 0.283 16 G C 0.663 175.489 174.900 -0.125 0.000 1.319 16 G CA 0.750 45.763 45.100 -0.146 0.000 1.054 16 G HN 0.611 nan 8.290 nan 0.000 0.583 17 T N -3.348 111.137 114.554 -0.114 0.000 3.111 17 T HA 0.341 4.692 4.350 0.000 0.000 0.284 17 T C 0.525 175.173 174.700 -0.087 0.000 0.983 17 T CA -0.253 61.795 62.100 -0.086 0.000 0.900 17 T CB 0.139 68.972 68.868 -0.058 0.000 1.132 17 T HN 0.372 nan 8.240 nan 0.000 0.531 18 K N 1.364 121.693 120.400 -0.117 0.000 2.098 18 K HA 0.724 5.045 4.320 0.000 0.000 0.257 18 K C -0.340 176.202 176.600 -0.097 0.000 0.999 18 K CA -0.544 55.685 56.287 -0.097 0.000 0.924 18 K CB 1.170 33.610 32.500 -0.100 0.000 1.028 18 K HN 0.218 nan 8.250 nan 0.000 0.466 19 A N 2.830 125.612 122.820 -0.064 0.000 2.690 19 A HA 0.230 4.550 4.320 0.000 0.000 0.342 19 A C -0.734 176.824 177.584 -0.043 0.000 1.410 19 A CA -0.487 51.518 52.037 -0.052 0.000 0.958 19 A CB -0.041 18.938 19.000 -0.034 0.000 1.153 19 A HN 0.727 nan 8.150 nan 0.000 0.497 20 E N 1.021 121.189 120.200 -0.052 0.000 2.355 20 E HA 0.586 4.936 4.350 0.000 0.000 0.261 20 E C -0.835 175.733 176.600 -0.054 0.000 0.943 20 E CA -1.122 55.260 56.400 -0.030 0.000 0.806 20 E CB 1.603 31.305 29.700 0.005 0.000 1.286 20 E HN 0.321 nan 8.360 nan 0.000 0.424 21 K N 1.346 121.714 120.400 -0.053 0.000 2.378 21 K HA 0.535 4.855 4.320 0.000 0.000 0.252 21 K C -0.535 175.988 176.600 -0.128 0.000 0.931 21 K CA -0.835 55.389 56.287 -0.104 0.000 0.794 21 K CB 2.011 34.490 32.500 -0.034 0.000 1.181 21 K HN 0.364 nan 8.250 nan 0.000 0.425 22 R N 1.180 121.508 120.500 -0.286 0.000 2.885 22 R HA 0.568 4.908 4.340 0.000 0.000 0.260 22 R C -0.340 176.050 176.300 0.151 0.000 1.107 22 R CA -1.024 54.979 56.100 -0.162 0.000 0.978 22 R CB 0.960 31.035 30.300 -0.375 0.000 1.227 22 R HN 0.458 nan 8.270 nan 0.000 0.473 23 I N 1.838 122.629 120.570 0.368 0.000 2.474 23 I HA 0.405 4.575 4.170 0.000 0.000 0.294 23 I C -0.448 176.074 176.117 0.675 0.000 1.005 23 I CA -0.898 60.688 61.300 0.477 0.000 1.113 23 I CB 1.215 39.372 38.000 0.262 0.000 1.289 23 I HN 0.559 nan 8.210 nan 0.000 0.436 24 Y N 4.863 125.376 120.300 0.355 0.000 2.524 24 Y HA 0.560 5.111 4.550 0.002 0.000 0.347 24 Y C -1.438 174.546 175.900 0.141 0.000 1.005 24 Y CA -1.444 56.782 58.100 0.211 0.000 1.025 24 Y CB 1.378 39.715 38.460 -0.204 0.000 1.275 24 Y HN 0.475 nan 8.280 nan 0.000 0.460 25 Y N 4.538 124.741 120.300 -0.162 0.000 2.436 25 Y HA 0.278 4.827 4.550 -0.001 0.000 0.343 25 Y C -0.227 175.453 175.900 -0.367 0.000 1.008 25 Y CA -0.646 57.273 58.100 -0.302 0.000 1.241 25 Y CB 0.496 38.870 38.460 -0.143 0.000 1.153 25 Y HN 0.807 nan 8.280 nan 0.000 0.521 26 N N 3.872 121.942 118.700 -1.050 0.000 2.439 26 N HA -0.014 4.726 4.740 0.000 0.000 0.243 26 N C 0.674 175.625 175.510 -0.932 0.000 1.088 26 N CA 0.520 53.119 53.050 -0.751 0.000 0.940 26 N CB 0.894 39.039 38.487 -0.570 0.000 1.180 26 N HN 0.831 nan 8.380 nan 0.000 0.505 27 S N 2.612 117.917 115.700 -0.658 0.000 2.419 27 S HA -0.137 4.333 4.470 0.000 0.000 0.233 27 S C 1.858 176.312 174.600 -0.243 0.000 1.016 27 S CA 0.825 58.766 58.200 -0.433 0.000 0.974 27 S CB -0.101 63.081 63.200 -0.030 0.000 0.786 27 S HN 0.533 nan 8.310 nan 0.000 0.492 28 A N 2.698 125.399 122.820 -0.200 0.000 1.855 28 A HA 0.047 4.367 4.320 0.000 0.000 0.215 28 A C 2.356 179.863 177.584 -0.128 0.000 1.191 28 A CA 1.072 53.039 52.037 -0.117 0.000 0.613 28 A CB -0.468 18.485 19.000 -0.079 0.000 0.829 28 A HN 0.536 nan 8.150 nan 0.000 0.442 29 R N -0.799 119.594 120.500 -0.180 0.000 2.299 29 R HA 0.097 4.438 4.340 0.000 0.000 0.197 29 R C -0.249 175.954 176.300 -0.162 0.000 0.971 29 R CA 0.428 56.439 56.100 -0.148 0.000 1.030 29 R CB -0.073 30.143 30.300 -0.141 0.000 0.932 29 R HN 0.467 nan 8.270 nan 0.000 0.477 30 K N 1.469 121.723 120.400 -0.243 0.000 3.096 30 K HA -0.226 4.094 4.320 0.000 0.000 0.266 30 K C -0.705 175.854 176.600 -0.068 0.000 1.043 30 K CA 1.044 57.252 56.287 -0.132 0.000 0.758 30 K CB -1.385 31.114 32.500 -0.001 0.000 1.260 30 K HN 0.518 nan 8.250 nan 0.000 0.481 31 Q N -1.748 117.897 119.800 -0.258 0.000 2.435 31 Q HA 0.453 4.793 4.340 0.000 0.000 0.282 31 Q C -0.992 174.893 176.000 -0.192 0.000 1.020 31 Q CA -1.133 54.606 55.803 -0.106 0.000 0.820 31 Q CB 1.623 30.310 28.738 -0.085 0.000 1.436 31 Q HN 0.160 nan 8.270 nan 0.000 0.395 32 c N 2.908 121.480 118.600 -0.047 0.000 2.442 32 c HA 0.506 5.076 4.570 0.000 0.000 0.362 32 c C 0.183 174.205 174.090 -0.113 0.000 1.242 32 c CA -0.229 56.047 56.329 -0.089 0.000 1.741 32 c CB -1.522 40.957 42.510 -0.052 0.000 2.378 32 c HN 0.539 nan 8.230 nan 0.000 0.549 33 L N 2.873 123.965 121.223 -0.218 0.000 2.286 33 L HA 0.635 4.976 4.340 0.000 0.000 0.265 33 L C 0.361 177.374 176.870 0.238 0.000 1.012 33 L CA -0.905 53.918 54.840 -0.028 0.000 0.818 33 L CB 0.971 43.003 42.059 -0.044 0.000 1.337 33 L HN 0.530 nan 8.230 nan 0.000 0.438 34 R N 0.725 121.393 120.500 0.279 0.000 2.459 34 R HA 0.598 4.938 4.340 0.000 0.000 0.281 34 R C -1.369 175.218 176.300 0.477 0.000 1.050 34 R CA -0.211 56.086 56.100 0.329 0.000 1.055 34 R CB 0.949 31.354 30.300 0.175 0.000 1.045 34 R HN 0.515 nan 8.270 nan 0.000 0.495 35 F N -0.079 119.975 119.950 0.172 0.000 2.678 35 F HA 0.375 4.902 4.527 -0.000 0.000 0.308 35 F C -1.612 174.233 175.800 0.074 0.000 1.118 35 F CA -1.405 56.640 58.000 0.075 0.000 0.959 35 F CB 1.251 40.194 39.000 -0.095 0.000 1.305 35 F HN 0.312 nan 8.300 nan 0.000 0.443 36 D N 2.383 122.752 120.400 -0.051 0.000 2.348 36 D HA 0.150 4.790 4.640 0.000 0.000 0.253 36 D C -1.365 174.823 176.300 -0.188 0.000 1.161 36 D CA 0.658 54.582 54.000 -0.128 0.000 0.876 36 D CB 1.151 41.950 40.800 -0.002 0.000 1.160 36 D HN 0.588 nan 8.370 nan 0.000 0.459 37 Y N 0.396 120.464 120.300 -0.387 0.000 2.485 37 Y HA 0.239 4.789 4.550 0.001 0.000 0.345 37 Y C 1.226 177.048 175.900 -0.129 0.000 0.998 37 Y CA -0.927 57.005 58.100 -0.280 0.000 1.059 37 Y CB 1.766 39.991 38.460 -0.391 0.000 1.234 37 Y HN 0.287 nan 8.280 nan 0.000 0.461 38 T N -0.494 113.658 114.554 -0.669 0.000 3.107 38 T HA 0.338 4.688 4.350 0.000 0.000 0.249 38 T C 1.216 175.566 174.700 -0.584 0.000 1.096 38 T CA 0.540 62.340 62.100 -0.501 0.000 1.012 38 T CB -0.125 68.552 68.868 -0.318 0.000 0.977 38 T HN 1.478 nan 8.240 nan 0.000 0.527 39 G N 0.462 108.629 108.800 -1.055 0.000 2.213 39 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 39 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 39 G C -0.219 174.488 174.900 -0.323 0.000 0.992 39 G CA -0.047 44.763 45.100 -0.483 0.000 0.632 39 G HN 0.712 nan 8.290 nan 0.000 0.511 40 Q N -1.269 118.252 119.800 -0.465 0.000 2.418 40 Q HA 0.551 4.891 4.340 0.000 0.000 0.282 40 Q C 0.502 176.495 176.000 -0.011 0.000 1.044 40 Q CA -0.194 55.547 55.803 -0.104 0.000 0.813 40 Q CB 2.308 30.996 28.738 -0.083 0.000 1.428 40 Q HN 1.703 nan 8.270 nan 0.000 0.402 41 G N 0.411 109.283 108.800 0.120 0.000 2.525 41 G HA2 0.132 4.092 3.960 0.000 0.000 0.248 41 G HA3 0.132 4.092 3.960 0.000 0.000 0.248 41 G C 0.397 175.454 174.900 0.261 0.000 1.238 41 G CA -0.219 44.967 45.100 0.142 0.000 0.926 41 G HN 1.673 nan 8.290 nan 0.000 0.574 42 G N -0.779 108.147 108.800 0.210 0.000 2.593 42 G HA2 0.329 4.289 3.960 0.000 0.000 0.237 42 G HA3 0.329 4.289 3.960 0.000 0.000 0.237 42 G C -0.104 174.851 174.900 0.091 0.000 1.312 42 G CA 0.976 46.197 45.100 0.202 0.000 0.896 42 G HN 2.830 nan 8.290 nan 0.000 0.574 43 N N -1.295 117.430 118.700 0.040 0.000 2.701 43 N HA 0.598 5.338 4.740 0.000 0.000 0.290 43 N C 0.651 176.134 175.510 -0.045 0.000 1.338 43 N CA -0.091 52.958 53.050 -0.003 0.000 0.799 43 N CB 0.769 39.250 38.487 -0.009 0.000 1.491 43 N HN 0.421 nan 8.380 nan 0.000 0.540 44 E N -0.803 119.365 120.200 -0.054 0.000 2.333 44 E HA -0.140 4.210 4.350 0.000 0.000 0.198 44 E C -0.134 176.374 176.600 -0.153 0.000 1.007 44 E CA 0.656 56.990 56.400 -0.109 0.000 0.845 44 E CB -0.450 29.203 29.700 -0.078 0.000 0.766 44 E HN 0.535 nan 8.360 nan 0.000 0.507 45 N N 2.408 121.083 118.700 -0.041 0.000 3.193 45 N HA -0.055 4.685 4.740 0.000 0.000 0.312 45 N C -1.110 174.451 175.510 0.084 0.000 1.261 45 N CA 0.098 53.200 53.050 0.087 0.000 1.208 45 N CB -0.620 37.958 38.487 0.150 0.000 1.471 45 N HN -0.081 nan 8.380 nan 0.000 0.548 46 N N 1.983 120.590 118.700 -0.155 0.000 2.533 46 N HA 0.238 4.979 4.740 0.000 0.000 0.289 46 N C -1.866 173.447 175.510 -0.328 0.000 1.103 46 N CA -0.239 52.776 53.050 -0.058 0.000 0.877 46 N CB 0.387 38.758 38.487 -0.194 0.000 1.419 46 N HN -0.045 nan 8.380 nan 0.000 0.517 47 F N 1.382 121.386 119.950 0.091 0.000 2.563 47 F HA 0.526 5.055 4.527 0.002 0.000 0.316 47 F C 1.706 177.531 175.800 0.042 0.000 1.076 47 F CA -0.830 57.201 58.000 0.052 0.000 0.921 47 F CB 1.975 41.011 39.000 0.060 0.000 1.209 47 F HN 0.281 nan 8.300 nan 0.000 0.462 48 R N 0.355 120.975 120.500 0.199 0.000 2.161 48 R HA 0.186 4.526 4.340 0.000 0.000 0.213 48 R C -0.000 176.383 176.300 0.139 0.000 1.055 48 R CA 0.637 56.811 56.100 0.124 0.000 0.996 48 R CB 0.231 30.581 30.300 0.083 0.000 0.901 48 R HN 0.506 nan 8.270 nan 0.000 0.456 49 R N -0.499 120.108 120.500 0.178 0.000 2.534 49 R HA 0.231 4.571 4.340 0.000 0.000 0.301 49 R C 0.432 176.800 176.300 0.114 0.000 0.961 49 R CA -0.355 55.829 56.100 0.139 0.000 0.871 49 R CB 1.780 32.161 30.300 0.135 0.000 1.170 49 R HN -0.102 nan 8.270 nan 0.000 0.446 50 T N 1.155 115.760 114.554 0.086 0.000 2.720 50 T HA -0.229 4.121 4.350 0.000 0.000 0.268 50 T C 1.362 176.042 174.700 -0.032 0.000 1.037 50 T CA 1.492 63.609 62.100 0.028 0.000 1.144 50 T CB -0.272 68.627 68.868 0.052 0.000 0.864 50 T HN 0.521 nan 8.240 nan 0.000 0.444 51 Y N 2.228 122.495 120.300 -0.054 0.000 2.224 51 Y HA -0.162 4.387 4.550 -0.002 0.000 0.289 51 Y C 1.991 177.823 175.900 -0.114 0.000 1.146 51 Y CA 1.281 59.339 58.100 -0.070 0.000 1.182 51 Y CB -0.366 38.073 38.460 -0.034 0.000 0.983 51 Y HN 0.158 nan 8.280 nan 0.000 0.524 52 D N -1.139 119.204 120.400 -0.095 0.000 2.144 52 D HA -0.216 4.424 4.640 0.000 0.000 0.200 52 D C 2.424 178.374 176.300 -0.583 0.000 0.978 52 D CA 1.376 55.283 54.000 -0.155 0.000 0.833 52 D CB -0.912 39.974 40.800 0.142 0.000 0.961 52 D HN 0.473 nan 8.370 nan 0.000 0.470 53 c N 0.768 118.857 118.600 -0.851 0.000 2.446 53 c HA -0.077 4.493 4.570 0.000 0.000 0.277 53 c C 2.490 176.144 174.090 -0.727 0.000 1.275 53 c CA 0.713 56.256 56.329 -1.311 0.000 1.727 53 c CB -0.850 41.189 42.510 -0.785 0.000 2.010 53 c HN 0.287 nan 8.230 nan 0.000 0.486 54 Q N 0.528 120.010 119.800 -0.530 0.000 2.046 54 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 54 Q C 2.405 178.112 176.000 -0.489 0.000 0.975 54 Q CA 1.810 57.341 55.803 -0.453 0.000 0.836 54 Q CB -0.417 28.086 28.738 -0.392 0.000 0.896 54 Q HN 0.802 nan 8.270 nan 0.000 0.428 55 R N -0.057 120.088 120.500 -0.592 0.000 2.237 55 R HA 0.007 4.347 4.340 0.000 0.000 0.219 55 R C 1.553 177.677 176.300 -0.293 0.000 1.080 55 R CA 1.451 57.290 56.100 -0.435 0.000 0.995 55 R CB -0.256 29.781 30.300 -0.438 0.000 0.875 55 R HN 0.011 nan 8.270 nan 0.000 0.462 56 T N -0.313 114.043 114.554 -0.330 0.000 2.983 56 T HA 0.051 4.402 4.350 0.000 0.000 0.250 56 T C 1.669 176.200 174.700 -0.281 0.000 1.037 56 T CA 0.896 62.864 62.100 -0.219 0.000 1.142 56 T CB 0.109 68.909 68.868 -0.114 0.000 0.876 56 T HN 0.379 nan 8.240 nan 0.000 0.455 57 c N 0.186 118.507 118.600 -0.466 0.000 2.964 57 c HA 0.517 5.087 4.570 0.000 0.000 0.358 57 c C 1.316 174.887 174.090 -0.866 0.000 1.289 57 c CA -0.819 55.078 56.329 -0.721 0.000 1.856 57 c CB -0.387 41.500 42.510 -1.038 0.000 2.488 57 c HN 0.409 nan 8.230 nan 0.000 0.604 58 L N 0.000 120.861 121.223 -0.604 0.000 0.000 58 L HA 0.000 4.340 4.340 0.000 0.000 0.000 58 L CA 0.000 54.625 54.840 -0.358 0.000 0.000 58 L CB 0.000 41.936 42.059 -0.205 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000