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_C 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 0.000 176.280 176.300 -0.033 0.000 0.893 3 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 3 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 4 P HA 0.094 nan 4.420 nan 0.000 0.265 4 P C 0.609 177.912 177.300 0.005 0.000 1.187 4 P CA 0.242 63.336 63.100 -0.009 0.000 0.766 4 P CB 0.971 32.672 31.700 0.001 0.000 0.820 5 S N 1.199 116.905 115.700 0.009 0.000 2.419 5 S HA -0.168 4.184 4.470 -0.196 0.000 0.235 5 S C 1.691 176.309 174.600 0.029 0.000 1.019 5 S CA 1.499 59.710 58.200 0.017 0.000 0.982 5 S CB -0.766 62.440 63.200 0.010 0.000 0.789 5 S HN 0.609 nan 8.310 nan 0.000 0.490 6 L N 0.295 121.534 121.223 0.027 0.000 2.127 6 L HA -0.045 4.177 4.340 -0.196 0.000 0.211 6 L C 2.077 179.002 176.870 0.092 0.000 1.089 6 L CA 1.295 56.156 54.840 0.034 0.000 0.757 6 L CB -1.593 40.470 42.059 0.006 0.000 0.899 6 L HN 0.198 nan 8.230 nan 0.000 0.434 7 c N 0.566 119.230 118.600 0.107 0.000 2.419 7 c HA -0.088 4.365 4.570 -0.196 0.000 0.283 7 c C 1.826 176.062 174.090 0.242 0.000 1.373 7 c CA 0.947 57.384 56.329 0.180 0.000 1.781 7 c CB -1.532 40.983 42.510 0.007 0.000 1.886 7 c HN 0.642 nan 8.230 nan 0.000 0.520 8 D N 0.047 120.529 120.400 0.135 0.000 2.349 8 D HA 0.166 4.689 4.640 -0.196 0.000 0.214 8 D C 0.352 176.694 176.300 0.069 0.000 1.063 8 D CA 0.152 54.216 54.000 0.106 0.000 0.847 8 D CB 0.079 40.920 40.800 0.069 0.000 0.933 8 D HN 0.423 nan 8.370 nan 0.000 0.513 9 L N 2.122 123.383 121.223 0.064 0.000 2.395 9 L HA 0.338 4.560 4.340 -0.196 0.000 0.269 9 L C -1.854 175.019 176.870 0.006 0.000 1.133 9 L CA -1.884 52.969 54.840 0.023 0.000 0.812 9 L CB 0.365 42.428 42.059 0.006 0.000 1.125 9 L HN -0.129 nan 8.230 nan 0.000 0.452 10 P HA 0.133 nan 4.420 nan 0.000 0.274 10 P C -0.899 176.273 177.300 -0.213 0.000 1.246 10 P CA -0.539 62.501 63.100 -0.101 0.000 0.795 10 P CB 0.867 32.513 31.700 -0.089 0.000 1.006 11 A N 1.411 123.969 122.820 -0.436 0.000 2.477 11 A HA 0.215 4.417 4.320 -0.196 0.000 0.246 11 A C 0.147 177.477 177.584 -0.423 0.000 1.078 11 A CA 0.321 51.882 52.037 -0.794 0.000 0.770 11 A CB -0.473 17.651 19.000 -1.460 0.000 1.011 11 A HN 0.531 nan 8.150 nan 0.000 0.494 12 D N 1.748 121.985 120.400 -0.272 0.000 2.542 12 D HA 0.329 4.851 4.640 -0.196 0.000 0.252 12 D C 0.685 177.181 176.300 0.327 0.000 1.222 12 D CA -0.305 53.707 54.000 0.020 0.000 0.895 12 D CB 1.526 42.339 40.800 0.021 0.000 1.207 12 D HN 0.278 nan 8.370 nan 0.000 0.558 13 S N 1.489 117.386 115.700 0.328 0.000 2.442 13 S HA 0.215 4.567 4.470 -0.196 0.000 0.236 13 S C 1.219 176.017 174.600 0.329 0.000 1.007 13 S CA 0.803 59.242 58.200 0.400 0.000 0.965 13 S CB -0.368 62.954 63.200 0.203 0.000 0.773 13 S HN 0.928 nan 8.310 nan 0.000 0.504 14 G N 0.747 109.701 108.800 0.256 0.000 2.660 14 G HA2 -0.190 3.652 3.960 -0.196 0.000 0.215 14 G HA3 -0.190 3.652 3.960 -0.196 0.000 0.215 14 G C 0.169 175.096 174.900 0.045 0.000 1.345 14 G CA -0.128 45.076 45.100 0.174 0.000 0.877 14 G HN 0.822 nan 8.290 nan 0.000 0.549 15 S N -0.546 115.158 115.700 0.007 0.000 2.664 15 S HA 0.624 4.976 4.470 -0.196 0.000 0.245 15 S C 1.032 175.602 174.600 -0.050 0.000 1.019 15 S CA 0.841 59.032 58.200 -0.014 0.000 0.996 15 S CB 0.638 63.840 63.200 0.004 0.000 0.878 15 S HN 1.957 nan 8.310 nan 0.000 0.493 16 G N 1.411 110.148 108.800 -0.105 0.000 2.532 16 G HA2 0.454 4.296 3.960 -0.196 0.000 0.291 16 G HA3 0.454 4.296 3.960 -0.196 0.000 0.291 16 G C 0.670 175.508 174.900 -0.104 0.000 1.349 16 G CA 0.072 45.099 45.100 -0.121 0.000 1.038 16 G HN 0.409 nan 8.290 nan 0.000 0.518 17 T N -2.779 111.717 114.554 -0.098 0.000 3.010 17 T HA 0.302 4.534 4.350 -0.196 0.000 0.257 17 T C 0.763 175.413 174.700 -0.083 0.000 1.020 17 T CA -0.040 62.015 62.100 -0.075 0.000 0.938 17 T CB 0.102 68.939 68.868 -0.053 0.000 1.049 17 T HN 0.318 nan 8.240 nan 0.000 0.522 18 K N 1.363 121.694 120.400 -0.116 0.000 2.102 18 K HA 0.680 4.882 4.320 -0.196 0.000 0.244 18 K C -0.491 176.041 176.600 -0.113 0.000 1.021 18 K CA -0.469 55.753 56.287 -0.109 0.000 0.913 18 K CB 0.846 33.273 32.500 -0.122 0.000 1.062 18 K HN 0.203 nan 8.250 nan 0.000 0.485 19 A N 2.331 125.101 122.820 -0.084 0.000 2.709 19 A HA 0.249 4.451 4.320 -0.196 0.000 0.332 19 A C -0.858 176.688 177.584 -0.063 0.000 1.241 19 A CA -0.619 51.376 52.037 -0.070 0.000 0.782 19 A CB 0.172 19.145 19.000 -0.044 0.000 1.109 19 A HN 0.703 nan 8.150 nan 0.000 0.472 20 E N 1.053 121.205 120.200 -0.081 0.000 2.264 20 E HA 0.520 4.752 4.350 -0.196 0.000 0.260 20 E C -0.711 175.847 176.600 -0.070 0.000 0.961 20 E CA -1.062 55.306 56.400 -0.054 0.000 0.834 20 E CB 1.535 31.217 29.700 -0.031 0.000 1.230 20 E HN 0.295 nan 8.360 nan 0.000 0.412 21 K N 1.706 122.075 120.400 -0.052 0.000 2.244 21 K HA 0.501 4.703 4.320 -0.196 0.000 0.260 21 K C -0.452 176.098 176.600 -0.084 0.000 0.951 21 K CA -0.727 55.516 56.287 -0.073 0.000 0.826 21 K CB 1.511 34.003 32.500 -0.013 0.000 1.108 21 K HN 0.358 nan 8.250 nan 0.000 0.433 22 R N 1.488 121.867 120.500 -0.202 0.000 2.869 22 R HA 0.557 4.779 4.340 -0.196 0.000 0.263 22 R C -0.281 176.143 176.300 0.206 0.000 1.066 22 R CA -0.972 55.068 56.100 -0.099 0.000 0.960 22 R CB 1.086 31.189 30.300 -0.328 0.000 1.221 22 R HN 0.453 nan 8.270 nan 0.000 0.474 23 I N 1.685 122.500 120.570 0.409 0.000 2.603 23 I HA 0.461 4.513 4.170 -0.196 0.000 0.300 23 I C -0.365 176.152 176.117 0.667 0.000 1.017 23 I CA -0.880 60.706 61.300 0.478 0.000 1.098 23 I CB 1.360 39.509 38.000 0.247 0.000 1.279 23 I HN 0.582 nan 8.210 nan 0.000 0.437 24 Y N 4.030 124.533 120.300 0.339 0.000 2.571 24 Y HA 0.557 5.054 4.550 -0.088 0.000 0.341 24 Y C -1.590 174.402 175.900 0.153 0.000 1.076 24 Y CA -1.461 56.760 58.100 0.201 0.000 1.029 24 Y CB 1.268 39.580 38.460 -0.247 0.000 1.308 24 Y HN 0.459 nan 8.280 nan 0.000 0.461 25 Y N 3.812 124.036 120.300 -0.127 0.000 2.365 25 Y HA 0.343 4.815 4.550 -0.131 0.000 0.340 25 Y C -0.395 175.374 175.900 -0.218 0.000 1.016 25 Y CA -0.772 57.179 58.100 -0.247 0.000 1.196 25 Y CB 0.748 39.161 38.460 -0.079 0.000 1.167 25 Y HN 0.820 nan 8.280 nan 0.000 0.509 26 N N 3.860 122.019 118.700 -0.903 0.000 2.500 26 N HA 0.015 4.637 4.740 -0.196 0.000 0.236 26 N C 0.432 175.428 175.510 -0.856 0.000 1.022 26 N CA 0.360 53.076 53.050 -0.557 0.000 0.935 26 N CB 1.070 39.336 38.487 -0.369 0.000 1.147 26 N HN 0.834 nan 8.380 nan 0.000 0.512 27 S N 2.359 117.694 115.700 -0.607 0.000 2.474 27 S HA -0.073 4.279 4.470 -0.196 0.000 0.235 27 S C 1.754 176.235 174.600 -0.198 0.000 0.997 27 S CA 0.646 58.605 58.200 -0.400 0.000 0.949 27 S CB 0.042 63.237 63.200 -0.009 0.000 0.766 27 S HN 0.535 nan 8.310 nan 0.000 0.517 28 A N 2.710 125.429 122.820 -0.168 0.000 1.874 28 A HA 0.116 4.318 4.320 -0.196 0.000 0.214 28 A C 2.346 179.867 177.584 -0.105 0.000 1.189 28 A CA 0.823 52.803 52.037 -0.094 0.000 0.615 28 A CB -0.356 18.606 19.000 -0.063 0.000 0.830 28 A HN 0.542 nan 8.150 nan 0.000 0.443 29 R N -0.805 119.604 120.500 -0.151 0.000 2.276 29 R HA 0.134 4.356 4.340 -0.196 0.000 0.196 29 R C -0.241 175.970 176.300 -0.148 0.000 0.961 29 R CA 0.379 56.402 56.100 -0.129 0.000 1.024 29 R CB -0.053 30.173 30.300 -0.124 0.000 0.940 29 R HN 0.405 nan 8.270 nan 0.000 0.480 30 K N 1.831 122.083 120.400 -0.247 0.000 3.150 30 K HA -0.213 3.989 4.320 -0.196 0.000 0.267 30 K C -0.833 175.729 176.600 -0.063 0.000 1.028 30 K CA 0.950 57.149 56.287 -0.148 0.000 0.753 30 K CB -1.399 31.117 32.500 0.025 0.000 1.288 30 K HN 0.515 nan 8.250 nan 0.000 0.473 31 Q N -1.519 118.137 119.800 -0.239 0.000 2.353 31 Q HA 0.397 4.619 4.340 -0.196 0.000 0.275 31 Q C -0.909 174.966 176.000 -0.208 0.000 1.029 31 Q CA -1.054 54.679 55.803 -0.117 0.000 0.848 31 Q CB 1.594 30.270 28.738 -0.103 0.000 1.390 31 Q HN 0.179 nan 8.270 nan 0.000 0.401 32 c N 3.599 122.140 118.600 -0.097 0.000 2.540 32 c HA 0.437 4.889 4.570 -0.196 0.000 0.377 32 c C 0.342 174.310 174.090 -0.204 0.000 1.274 32 c CA -0.155 56.074 56.329 -0.167 0.000 1.718 32 c CB -1.520 40.909 42.510 -0.136 0.000 2.391 32 c HN 0.577 nan 8.230 nan 0.000 0.565 33 L N 3.167 124.166 121.223 -0.375 0.000 2.286 33 L HA 0.642 4.864 4.340 -0.196 0.000 0.265 33 L C 0.400 177.324 176.870 0.091 0.000 1.012 33 L CA -0.864 53.875 54.840 -0.168 0.000 0.818 33 L CB 0.942 42.909 42.059 -0.153 0.000 1.337 33 L HN 0.545 nan 8.230 nan 0.000 0.438 34 R N 0.847 121.484 120.500 0.229 0.000 2.457 34 R HA 0.606 4.829 4.340 -0.196 0.000 0.284 34 R C -1.389 175.215 176.300 0.506 0.000 1.024 34 R CA -0.265 56.033 56.100 0.330 0.000 1.025 34 R CB 1.051 31.456 30.300 0.175 0.000 1.063 34 R HN 0.539 nan 8.270 nan 0.000 0.493 35 F N -0.705 119.380 119.950 0.224 0.000 2.711 35 F HA 0.404 4.811 4.527 -0.199 0.000 0.313 35 F C -1.619 174.252 175.800 0.119 0.000 1.141 35 F CA -1.381 56.705 58.000 0.143 0.000 0.941 35 F CB 1.203 40.228 39.000 0.041 0.000 1.349 35 F HN 0.371 nan 8.300 nan 0.000 0.464 36 D N 1.714 122.130 120.400 0.027 0.000 2.295 36 D HA 0.242 4.764 4.640 -0.196 0.000 0.248 36 D C -1.634 174.576 176.300 -0.149 0.000 1.154 36 D CA 0.316 54.261 54.000 -0.091 0.000 0.857 36 D CB 0.861 41.676 40.800 0.025 0.000 1.117 36 D HN 0.534 nan 8.370 nan 0.000 0.468 37 Y N 1.143 121.187 120.300 -0.426 0.000 2.409 37 Y HA 0.281 4.715 4.550 -0.193 0.000 0.343 37 Y C 1.006 176.824 175.900 -0.136 0.000 0.973 37 Y CA -1.357 56.560 58.100 -0.304 0.000 1.064 37 Y CB 1.697 39.875 38.460 -0.470 0.000 1.207 37 Y HN 0.403 nan 8.280 nan 0.000 0.452 38 T N 0.318 114.511 114.554 -0.602 0.000 3.169 38 T HA 0.271 4.503 4.350 -0.196 0.000 0.250 38 T C 1.286 175.602 174.700 -0.641 0.000 1.111 38 T CA 0.450 62.257 62.100 -0.489 0.000 1.010 38 T CB -0.543 68.160 68.868 -0.274 0.000 0.984 38 T HN 1.517 nan 8.240 nan 0.000 0.537 39 G N 0.440 108.508 108.800 -1.220 0.000 2.159 39 G HA2 -0.245 3.597 3.960 -0.196 0.000 0.256 39 G HA3 -0.245 3.597 3.960 -0.196 0.000 0.256 39 G C -0.260 174.406 174.900 -0.390 0.000 0.977 39 G CA 0.317 45.027 45.100 -0.650 0.000 0.652 39 G HN 0.949 nan 8.290 nan 0.000 0.531 40 Q N -1.314 118.199 119.800 -0.479 0.000 2.426 40 Q HA 0.517 4.739 4.340 -0.196 0.000 0.278 40 Q C 0.588 176.621 176.000 0.056 0.000 1.007 40 Q CA 0.339 56.093 55.803 -0.080 0.000 0.850 40 Q CB 1.308 29.998 28.738 -0.081 0.000 1.427 40 Q HN 1.925 nan 8.270 nan 0.000 0.391 41 G N 1.408 110.294 108.800 0.143 0.000 2.562 41 G HA2 0.149 3.991 3.960 -0.196 0.000 0.250 41 G HA3 0.149 3.991 3.960 -0.196 0.000 0.250 41 G C 0.507 175.557 174.900 0.250 0.000 1.269 41 G CA 0.244 45.435 45.100 0.151 0.000 0.919 41 G HN 1.980 nan 8.290 nan 0.000 0.574 42 G N -0.755 108.162 108.800 0.195 0.000 2.553 42 G HA2 0.347 4.189 3.960 -0.196 0.000 0.242 42 G HA3 0.347 4.189 3.960 -0.196 0.000 0.242 42 G C -0.107 174.829 174.900 0.059 0.000 1.277 42 G CA 1.076 46.276 45.100 0.167 0.000 0.910 42 G HN 2.937 nan 8.290 nan 0.000 0.576 43 N N -1.625 117.074 118.700 -0.003 0.000 3.157 43 N HA 0.572 5.194 4.740 -0.196 0.000 0.291 43 N C 0.482 175.935 175.510 -0.095 0.000 1.515 43 N CA -0.048 52.979 53.050 -0.039 0.000 0.807 43 N CB 0.603 39.069 38.487 -0.035 0.000 1.672 43 N HN 0.400 nan 8.380 nan 0.000 0.592 44 E N -0.850 119.289 120.200 -0.102 0.000 2.418 44 E HA -0.082 4.150 4.350 -0.196 0.000 0.197 44 E C -0.187 176.262 176.600 -0.251 0.000 1.026 44 E CA 0.481 56.776 56.400 -0.176 0.000 0.862 44 E CB -0.501 29.117 29.700 -0.137 0.000 0.799 44 E HN 0.515 nan 8.360 nan 0.000 0.518 45 N N 2.551 121.178 118.700 -0.121 0.000 3.178 45 N HA -0.039 4.583 4.740 -0.196 0.000 0.300 45 N C -1.154 174.355 175.510 -0.000 0.000 1.242 45 N CA 0.057 53.107 53.050 0.000 0.000 1.192 45 N CB -0.581 37.963 38.487 0.094 0.000 1.463 45 N HN -0.100 nan 8.380 nan 0.000 0.539 46 N N 2.244 120.820 118.700 -0.207 0.000 2.616 46 N HA 0.194 4.817 4.740 -0.196 0.000 0.281 46 N C -1.920 173.430 175.510 -0.266 0.000 1.145 46 N CA -0.238 52.790 53.050 -0.036 0.000 0.919 46 N CB 0.258 38.633 38.487 -0.186 0.000 1.509 46 N HN -0.043 nan 8.380 nan 0.000 0.537 47 F N 1.418 121.436 119.950 0.113 0.000 2.546 47 F HA 0.550 4.967 4.527 -0.184 0.000 0.320 47 F C 1.803 177.643 175.800 0.067 0.000 1.076 47 F CA -0.843 57.198 58.000 0.069 0.000 0.928 47 F CB 1.905 40.943 39.000 0.063 0.000 1.189 47 F HN 0.263 nan 8.300 nan 0.000 0.465 48 R N 0.302 120.940 120.500 0.230 0.000 2.161 48 R HA 0.180 4.402 4.340 -0.196 0.000 0.213 48 R C -0.011 176.378 176.300 0.149 0.000 1.055 48 R CA 0.652 56.842 56.100 0.150 0.000 0.996 48 R CB 0.212 30.575 30.300 0.106 0.000 0.901 48 R HN 0.501 nan 8.270 nan 0.000 0.456 49 R N -0.235 120.370 120.500 0.175 0.000 2.534 49 R HA 0.231 4.454 4.340 -0.196 0.000 0.301 49 R C 0.432 176.788 176.300 0.093 0.000 0.961 49 R CA -0.368 55.809 56.100 0.128 0.000 0.871 49 R CB 1.754 32.127 30.300 0.122 0.000 1.170 49 R HN -0.096 nan 8.270 nan 0.000 0.446 50 T N 1.115 115.712 114.554 0.071 0.000 2.699 50 T HA -0.236 3.996 4.350 -0.196 0.000 0.268 50 T C 1.340 176.006 174.700 -0.057 0.000 1.036 50 T CA 1.607 63.713 62.100 0.009 0.000 1.147 50 T CB -0.251 68.639 68.868 0.038 0.000 0.862 50 T HN 0.505 nan 8.240 nan 0.000 0.446 51 Y N 1.752 122.010 120.300 -0.070 0.000 2.352 51 Y HA -0.099 4.338 4.550 -0.188 0.000 0.292 51 Y C 2.112 177.937 175.900 -0.125 0.000 1.136 51 Y CA 0.906 58.955 58.100 -0.085 0.000 1.227 51 Y CB -0.207 38.226 38.460 -0.044 0.000 0.991 51 Y HN 0.158 nan 8.280 nan 0.000 0.545 52 D N -1.256 119.103 120.400 -0.069 0.000 2.144 52 D HA -0.219 4.303 4.640 -0.196 0.000 0.200 52 D C 2.386 178.381 176.300 -0.508 0.000 0.978 52 D CA 1.348 55.291 54.000 -0.096 0.000 0.833 52 D CB -0.744 40.145 40.800 0.148 0.000 0.961 52 D HN 0.440 nan 8.370 nan 0.000 0.470 53 c N 0.834 118.864 118.600 -0.950 0.000 2.446 53 c HA -0.071 4.381 4.570 -0.196 0.000 0.277 53 c C 2.526 176.127 174.090 -0.814 0.000 1.275 53 c CA 0.743 56.087 56.329 -1.642 0.000 1.727 53 c CB -0.898 40.916 42.510 -1.161 0.000 2.010 53 c HN 0.291 nan 8.230 nan 0.000 0.486 54 Q N 0.286 119.734 119.800 -0.586 0.000 2.124 54 Q HA -0.174 4.048 4.340 -0.196 0.000 0.202 54 Q C 2.368 178.079 176.000 -0.482 0.000 0.977 54 Q CA 1.797 57.301 55.803 -0.498 0.000 0.850 54 Q CB -0.269 28.149 28.738 -0.534 0.000 0.901 54 Q HN 0.804 nan 8.270 nan 0.000 0.429 55 R N -0.561 119.642 120.500 -0.495 0.000 2.275 55 R HA 0.089 4.311 4.340 -0.196 0.000 0.199 55 R C 1.525 177.691 176.300 -0.225 0.000 0.989 55 R CA 1.093 56.999 56.100 -0.323 0.000 1.016 55 R CB -0.106 30.050 30.300 -0.239 0.000 0.918 55 R HN -0.038 nan 8.270 nan 0.000 0.473 56 T N 0.012 114.413 114.554 -0.256 0.000 2.976 56 T HA 0.020 4.252 4.350 -0.196 0.000 0.257 56 T C 1.536 176.108 174.700 -0.213 0.000 1.051 56 T CA 0.899 62.914 62.100 -0.142 0.000 1.141 56 T CB 0.057 68.939 68.868 0.023 0.000 0.881 56 T HN 0.371 nan 8.240 nan 0.000 0.461 57 c N 0.562 118.927 118.600 -0.392 0.000 3.070 57 c HA 0.568 5.020 4.570 -0.196 0.000 0.280 57 c C 0.797 174.514 174.090 -0.623 0.000 1.264 57 c CA -0.700 55.257 56.329 -0.620 0.000 1.690 57 c CB -0.699 41.148 42.510 -1.105 0.000 2.049 57 c HN 0.371 nan 8.230 nan 0.000 0.636 58 L N 0.000 120.979 121.223 -0.407 0.000 0.000 58 L HA 0.000 4.222 4.340 -0.196 0.000 0.000 58 L CA 0.000 54.686 54.840 -0.256 0.000 0.000 58 L CB 0.000 41.938 42.059 -0.202 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000