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 1d6r_1_I DATA FIRST_RESID 6 DATA SEQUENCE KPccDQcAcT KSNPPQcRcS DMRLNScHSA cKScIcALSY PAQcFcVDIT DATA SEQUENCE DFcYEPcK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.041 176.600 -0.931 0.000 0.988 6 K CA 0.000 56.032 56.287 -0.424 0.000 0.838 6 K CB 0.000 32.334 32.500 -0.276 0.000 1.064 7 P HA -0.044 nan 4.420 nan 0.000 0.259 7 P C -0.041 176.956 177.300 -0.505 0.000 1.155 7 P CA 0.174 62.506 63.100 -1.280 0.000 0.759 7 P CB -0.163 30.728 31.700 -1.349 0.000 0.753 8 c N 1.738 120.238 118.600 -0.167 0.000 3.275 8 c HA 0.763 5.333 4.570 0.000 0.000 0.340 8 c C -1.062 173.126 174.090 0.163 0.000 1.366 8 c CA -0.911 55.468 56.329 0.084 0.000 1.227 8 c CB 1.190 43.728 42.510 0.047 0.000 1.512 8 c HN 0.798 nan 8.230 nan 0.000 0.461 9 c N 2.294 120.986 118.600 0.152 0.000 3.029 9 c HA 0.454 5.024 4.570 0.000 0.000 0.396 9 c C 0.492 174.614 174.090 0.053 0.000 1.072 9 c CA -0.049 56.342 56.329 0.104 0.000 1.269 9 c CB -0.131 42.463 42.510 0.139 0.000 1.684 9 c HN 1.002 nan 8.230 nan 0.000 0.510 10 D N 1.343 121.754 120.400 0.019 0.000 2.119 10 D HA -0.037 4.604 4.640 0.000 0.000 0.231 10 D C 0.481 176.777 176.300 -0.006 0.000 0.999 10 D CA 1.018 55.022 54.000 0.008 0.000 0.915 10 D CB -0.040 40.760 40.800 -0.000 0.000 1.017 10 D HN 0.595 nan 8.370 nan 0.000 0.437 11 Q N 0.783 120.569 119.800 -0.024 0.000 2.244 11 Q HA 0.061 4.401 4.340 0.000 0.000 0.278 11 Q C -0.709 175.266 176.000 -0.043 0.000 1.093 11 Q CA 0.268 56.053 55.803 -0.030 0.000 0.916 11 Q CB 0.421 29.140 28.738 -0.033 0.000 1.159 11 Q HN 0.258 nan 8.270 nan 0.000 0.384 12 c N 2.981 121.566 118.600 -0.024 0.000 2.547 12 c HA 0.857 5.427 4.570 0.000 0.000 0.313 12 c C -0.805 173.275 174.090 -0.016 0.000 1.191 12 c CA -0.394 55.917 56.329 -0.029 0.000 1.474 12 c CB 1.034 43.531 42.510 -0.022 0.000 2.081 12 c HN 0.822 nan 8.230 nan 0.000 0.476 13 A N 4.215 127.026 122.820 -0.014 0.000 2.343 13 A HA 0.878 5.198 4.320 0.000 0.000 0.316 13 A C -0.763 176.817 177.584 -0.006 0.000 1.104 13 A CA -0.306 51.732 52.037 0.001 0.000 0.768 13 A CB 0.764 19.777 19.000 0.022 0.000 1.213 13 A HN 1.044 nan 8.150 nan 0.000 0.456 14 c N 1.069 119.667 118.600 -0.004 0.000 2.698 14 c HA 0.771 5.341 4.570 0.000 0.000 0.309 14 c C 0.743 174.832 174.090 -0.000 0.000 1.186 14 c CA -0.435 55.889 56.329 -0.007 0.000 1.474 14 c CB 1.439 43.943 42.510 -0.010 0.000 2.020 14 c HN 1.033 nan 8.230 nan 0.000 0.474 15 T N -0.581 113.973 114.554 -0.001 0.000 2.860 15 T HA 0.248 4.598 4.350 0.000 0.000 0.299 15 T C 0.029 174.731 174.700 0.003 0.000 1.045 15 T CA -0.220 61.881 62.100 0.002 0.000 1.071 15 T CB 0.378 69.247 68.868 0.002 0.000 0.985 15 T HN 0.694 nan 8.240 nan 0.000 0.537 16 K N 1.684 122.086 120.400 0.004 0.000 2.994 16 K HA 0.223 4.543 4.320 0.000 0.000 0.231 16 K C 0.520 177.123 176.600 0.005 0.000 1.174 16 K CA -0.436 55.853 56.287 0.004 0.000 1.221 16 K CB -0.011 32.492 32.500 0.004 0.000 1.166 16 K HN 0.747 nan 8.250 nan 0.000 0.453 17 S N -0.312 115.391 115.700 0.005 0.000 2.687 17 S HA 0.222 4.692 4.470 0.000 0.000 0.283 17 S C -0.110 174.494 174.600 0.008 0.000 1.170 17 S CA -0.999 57.204 58.200 0.006 0.000 1.008 17 S CB 1.322 64.525 63.200 0.006 0.000 1.026 17 S HN 0.295 nan 8.310 nan 0.000 0.541 18 N N 2.341 121.046 118.700 0.008 0.000 2.609 18 N HA 0.347 5.087 4.740 0.000 0.000 0.234 18 N C -2.472 173.044 175.510 0.010 0.000 1.001 18 N CA -1.121 51.934 53.050 0.008 0.000 0.926 18 N CB 0.402 38.893 38.487 0.006 0.000 1.130 18 N HN 0.597 nan 8.380 nan 0.000 0.510 19 P HA 0.549 nan 4.420 nan 0.000 0.281 19 P C -2.962 174.349 177.300 0.018 0.000 1.281 19 P CA -1.439 61.673 63.100 0.019 0.000 0.811 19 P CB 0.243 31.960 31.700 0.029 0.000 1.154 20 P HA 0.199 nan 4.420 nan 0.000 0.284 20 P C -1.031 176.271 177.300 0.004 0.000 1.253 20 P CA -0.385 62.721 63.100 0.011 0.000 0.800 20 P CB 0.456 32.161 31.700 0.010 0.000 0.961 21 Q N 1.107 120.903 119.800 -0.007 0.000 2.421 21 Q HA 0.505 4.845 4.340 0.000 0.000 0.242 21 Q C -0.927 175.049 176.000 -0.039 0.000 1.024 21 Q CA -0.499 55.291 55.803 -0.022 0.000 0.891 21 Q CB -0.035 28.695 28.738 -0.012 0.000 1.222 21 Q HN 0.263 nan 8.270 nan 0.000 0.483 22 c N 3.290 121.840 118.600 -0.084 0.000 2.358 22 c HA 0.740 5.310 4.570 0.000 0.000 0.342 22 c C 0.144 174.160 174.090 -0.125 0.000 1.234 22 c CA -0.621 55.645 56.329 -0.105 0.000 1.969 22 c CB 0.245 42.667 42.510 -0.147 0.000 2.346 22 c HN 1.013 nan 8.230 nan 0.000 0.525 23 R N 1.346 121.805 120.500 -0.068 0.000 2.837 23 R HA 0.774 5.114 4.340 0.000 0.000 0.271 23 R C -1.492 174.772 176.300 -0.061 0.000 0.993 23 R CA -0.448 55.628 56.100 -0.040 0.000 0.931 23 R CB 0.762 31.092 30.300 0.049 0.000 1.206 23 R HN 0.607 nan 8.270 nan 0.000 0.474 24 c N 1.248 119.780 118.600 -0.114 0.000 2.295 24 c HA 0.447 5.017 4.570 0.000 0.000 0.331 24 c C 0.609 174.375 174.090 -0.539 0.000 1.280 24 c CA -0.288 55.910 56.329 -0.219 0.000 1.746 24 c CB 1.012 43.432 42.510 -0.150 0.000 2.328 24 c HN 0.926 nan 8.230 nan 0.000 0.521 25 S N 3.175 118.654 115.700 -0.369 0.000 2.583 25 S HA 0.127 4.597 4.470 0.000 0.000 0.239 25 S C -0.271 174.126 174.600 -0.339 0.000 0.966 25 S CA -0.214 57.764 58.200 -0.371 0.000 0.973 25 S CB -0.457 62.737 63.200 -0.010 0.000 0.794 25 S HN 0.794 nan 8.310 nan 0.000 0.463 26 D N 2.422 122.575 120.400 -0.411 0.000 2.350 26 D HA 0.216 4.856 4.640 0.000 0.000 0.249 26 D C 0.093 176.243 176.300 -0.251 0.000 1.119 26 D CA 0.321 54.174 54.000 -0.246 0.000 0.886 26 D CB 0.502 41.190 40.800 -0.186 0.000 1.195 26 D HN 0.096 nan 8.370 nan 0.000 0.437 27 M N 2.439 121.976 119.600 -0.105 0.000 2.036 27 M HA 0.334 4.814 4.480 0.000 0.000 0.337 27 M C 0.123 176.387 176.300 -0.060 0.000 1.012 27 M CA -0.407 54.870 55.300 -0.039 0.000 0.962 27 M CB 0.946 33.560 32.600 0.023 0.000 1.423 27 M HN 0.088 nan 8.290 nan 0.000 0.405 28 R N 1.407 121.855 120.500 -0.088 0.000 2.553 28 R HA 0.801 5.141 4.340 0.000 0.000 0.263 28 R C -0.456 175.798 176.300 -0.078 0.000 1.066 28 R CA -0.569 55.472 56.100 -0.099 0.000 1.135 28 R CB 1.391 31.591 30.300 -0.165 0.000 1.148 28 R HN 0.589 nan 8.270 nan 0.000 0.558 29 L N 1.459 122.637 121.223 -0.076 0.000 2.344 29 L HA 0.236 4.576 4.340 0.000 0.000 0.272 29 L C 1.047 177.864 176.870 -0.087 0.000 1.035 29 L CA -0.066 54.726 54.840 -0.081 0.000 0.807 29 L CB 1.490 43.507 42.059 -0.069 0.000 1.237 29 L HN 0.994 nan 8.230 nan 0.000 0.442 30 N N -0.170 118.457 118.700 -0.122 0.000 2.030 30 N HA -0.342 4.398 4.740 0.000 0.000 0.222 30 N C 0.062 175.528 175.510 -0.073 0.000 0.773 30 N CA 1.933 54.914 53.050 -0.115 0.000 3.553 30 N CB -0.899 37.538 38.487 -0.083 0.000 0.757 30 N HN 0.772 nan 8.380 nan 0.000 0.362 31 S N -1.937 113.725 115.700 -0.063 0.000 2.973 31 S HA 0.819 5.289 4.470 0.000 0.000 0.317 31 S C -1.040 173.511 174.600 -0.082 0.000 1.196 31 S CA -0.481 57.688 58.200 -0.052 0.000 0.894 31 S CB 1.736 64.921 63.200 -0.026 0.000 1.292 31 S HN 0.763 nan 8.310 nan 0.000 0.614 32 c N 0.740 119.294 118.600 -0.075 0.000 2.626 32 c HA 0.656 5.226 4.570 0.000 0.000 0.310 32 c C 0.068 174.113 174.090 -0.076 0.000 1.191 32 c CA -0.728 55.521 56.329 -0.134 0.000 1.517 32 c CB -0.121 42.333 42.510 -0.093 0.000 2.102 32 c HN 1.029 nan 8.230 nan 0.000 0.479 33 H N 0.435 119.471 119.070 -0.055 0.000 3.169 33 H HA -0.061 4.495 4.556 0.000 0.000 0.331 33 H C 0.885 176.184 175.328 -0.050 0.000 1.054 33 H CA 0.545 56.549 56.048 -0.073 0.000 1.321 33 H CB 0.511 30.193 29.762 -0.134 0.000 1.223 33 H HN 0.773 nan 8.280 nan 0.000 0.601 34 S N 1.643 117.408 115.700 0.109 0.000 2.763 34 S HA 0.280 4.750 4.470 0.000 0.000 0.237 34 S C 0.722 175.336 174.600 0.024 0.000 0.966 34 S CA 0.285 58.512 58.200 0.045 0.000 1.017 34 S CB 0.434 63.648 63.200 0.024 0.000 0.780 34 S HN 0.704 nan 8.310 nan 0.000 0.476 35 A N 0.532 123.375 122.820 0.038 0.000 3.106 35 A HA 0.521 4.841 4.320 0.000 0.000 0.227 35 A C -0.304 177.311 177.584 0.051 0.000 0.920 35 A CA -0.434 51.608 52.037 0.009 0.000 1.088 35 A CB -0.083 18.843 19.000 -0.123 0.000 1.233 35 A HN 0.448 nan 8.150 nan 0.000 0.503 36 c N -0.137 118.505 118.600 0.069 0.000 2.701 36 c HA 0.649 5.219 4.570 0.000 0.000 0.336 36 c C 0.737 174.860 174.090 0.056 0.000 1.123 36 c CA -0.485 55.885 56.329 0.068 0.000 1.326 36 c CB 1.132 43.674 42.510 0.053 0.000 1.833 36 c HN 0.667 nan 8.230 nan 0.000 0.473 37 K N 1.569 122.004 120.400 0.058 0.000 2.308 37 K HA 0.225 4.545 4.320 0.000 0.000 0.197 37 K C 0.475 177.100 176.600 0.041 0.000 1.049 37 K CA 0.561 56.876 56.287 0.047 0.000 0.991 37 K CB 0.354 32.881 32.500 0.046 0.000 0.836 37 K HN 0.480 nan 8.250 nan 0.000 0.500 38 S N 0.800 116.531 115.700 0.051 0.000 2.269 38 S HA 0.180 4.650 4.470 0.000 0.000 0.194 38 S C -1.220 173.415 174.600 0.059 0.000 1.547 38 S CA -0.827 57.401 58.200 0.047 0.000 1.186 38 S CB 0.638 63.863 63.200 0.041 0.000 1.069 38 S HN 0.298 nan 8.310 nan 0.000 0.473 39 c N 4.585 123.210 118.600 0.040 0.000 2.265 39 c HA 0.691 5.261 4.570 0.000 0.000 0.332 39 c C -0.151 173.952 174.090 0.021 0.000 1.248 39 c CA -0.623 55.728 56.329 0.038 0.000 1.727 39 c CB -1.621 40.899 42.510 0.016 0.000 2.348 39 c HN 0.756 nan 8.230 nan 0.000 0.519 40 I N 5.985 126.571 120.570 0.026 0.000 2.433 40 I HA 0.514 4.684 4.170 0.000 0.000 0.292 40 I C -0.108 176.007 176.117 -0.003 0.000 1.001 40 I CA 0.303 61.600 61.300 -0.006 0.000 1.119 40 I CB 1.271 39.243 38.000 -0.045 0.000 1.289 40 I HN 0.719 nan 8.210 nan 0.000 0.438 41 c N 4.459 123.049 118.600 -0.017 0.000 2.848 41 c HA 0.889 5.459 4.570 0.000 0.000 0.317 41 c C 0.431 174.502 174.090 -0.032 0.000 1.260 41 c CA -0.791 55.523 56.329 -0.026 0.000 1.656 41 c CB 1.484 43.972 42.510 -0.038 0.000 2.174 41 c HN 0.793 nan 8.230 nan 0.000 0.479 42 A N 0.629 123.425 122.820 -0.040 0.000 2.304 42 A HA 0.658 4.978 4.320 0.000 0.000 0.271 42 A C -0.015 177.545 177.584 -0.039 0.000 1.091 42 A CA -0.148 51.866 52.037 -0.038 0.000 0.812 42 A CB 0.095 19.072 19.000 -0.039 0.000 1.056 42 A HN 0.777 nan 8.150 nan 0.000 0.489 43 L N 1.468 122.678 121.223 -0.023 0.000 2.728 43 L HA 0.149 4.489 4.340 0.000 0.000 0.235 43 L C 1.227 178.099 176.870 0.005 0.000 1.197 43 L CA 0.617 55.452 54.840 -0.008 0.000 0.992 43 L CB -1.411 40.649 42.059 0.002 0.000 1.263 43 L HN 0.729 nan 8.230 nan 0.000 0.484 44 S N -2.271 113.419 115.700 -0.017 0.000 2.738 44 S HA 0.526 4.996 4.470 0.000 0.000 0.284 44 S C -0.751 173.840 174.600 -0.016 0.000 1.146 44 S CA -0.501 57.702 58.200 0.005 0.000 0.997 44 S CB 1.279 64.473 63.200 -0.011 0.000 1.081 44 S HN 0.068 nan 8.310 nan 0.000 0.553 45 Y N 2.006 122.305 120.300 -0.001 0.000 2.363 45 Y HA 0.525 5.075 4.550 0.000 0.000 0.325 45 Y C -2.371 173.529 175.900 -0.000 0.000 0.984 45 Y CA -1.927 56.173 58.100 -0.001 0.000 1.248 45 Y CB 0.873 39.332 38.460 -0.001 0.000 1.116 45 Y HN 0.643 nan 8.280 nan 0.000 0.470 46 P HA 0.559 nan 4.420 nan 0.000 0.294 46 P C -0.859 176.224 177.300 -0.362 0.000 1.294 46 P CA -0.559 62.190 63.100 -0.586 0.000 0.827 46 P CB 1.514 33.021 31.700 -0.322 0.000 0.992 47 A N 3.011 125.555 122.820 -0.459 0.000 2.520 47 A HA 0.135 4.455 4.320 0.000 0.000 0.235 47 A C -0.007 177.482 177.584 -0.157 0.000 1.065 47 A CA 0.114 52.003 52.037 -0.247 0.000 0.764 47 A CB -0.272 18.583 19.000 -0.242 0.000 1.002 47 A HN 0.636 nan 8.150 nan 0.000 0.502 48 Q N 0.259 120.002 119.800 -0.095 0.000 2.331 48 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 48 Q C -1.138 174.843 176.000 -0.031 0.000 1.006 48 Q CA -0.460 55.308 55.803 -0.058 0.000 0.818 48 Q CB 1.959 30.676 28.738 -0.035 0.000 1.276 48 Q HN 0.764 nan 8.270 nan 0.000 0.450 49 c N 1.848 120.437 118.600 -0.020 0.000 2.667 49 c HA 0.737 5.307 4.570 0.000 0.000 0.323 49 c C -0.800 173.343 174.090 0.088 0.000 1.214 49 c CA -1.005 55.333 56.329 0.016 0.000 1.721 49 c CB 0.658 43.155 42.510 -0.021 0.000 2.275 49 c HN 0.941 nan 8.230 nan 0.000 0.491 50 F N 0.609 120.517 119.950 -0.071 0.000 2.569 50 F HA 0.551 5.078 4.527 0.000 0.000 0.312 50 F C -0.487 175.278 175.800 -0.060 0.000 1.109 50 F CA -0.579 57.383 58.000 -0.064 0.000 0.919 50 F CB 0.968 39.941 39.000 -0.046 0.000 1.211 50 F HN 0.746 nan 8.300 nan 0.000 0.446 51 c N 8.059 126.825 118.600 0.276 0.000 2.200 51 c HA 0.388 4.958 4.570 0.000 0.000 0.328 51 c C 1.323 175.677 174.090 0.441 0.000 1.148 51 c CA -0.282 56.181 56.329 0.224 0.000 1.624 51 c CB -0.618 41.889 42.510 -0.006 0.000 2.167 51 c HN 0.771 nan 8.230 nan 0.000 0.484 52 V N 3.135 123.364 119.914 0.525 0.000 3.646 52 V HA 0.178 4.298 4.120 0.000 0.000 0.277 52 V C 0.700 176.928 176.094 0.224 0.000 1.274 52 V CA 0.455 63.057 62.300 0.504 0.000 1.164 52 V CB -0.919 30.961 31.823 0.096 0.000 0.926 52 V HN 0.782 nan 8.190 nan 0.000 0.442 53 D N 1.682 122.171 120.400 0.149 0.000 2.472 53 D HA 0.288 4.928 4.640 0.000 0.000 0.237 53 D C 0.100 176.426 176.300 0.043 0.000 1.141 53 D CA 0.555 54.602 54.000 0.078 0.000 0.875 53 D CB 1.402 42.241 40.800 0.066 0.000 1.192 53 D HN 0.395 nan 8.370 nan 0.000 0.450 54 I N 0.988 121.565 120.570 0.012 0.000 2.385 54 I HA 0.246 4.416 4.170 0.000 0.000 0.294 54 I C 0.790 176.859 176.117 -0.079 0.000 0.988 54 I CA -0.283 61.001 61.300 -0.027 0.000 1.265 54 I CB 1.690 39.684 38.000 -0.010 0.000 1.388 54 I HN 0.282 nan 8.210 nan 0.000 0.480 55 T N 0.123 114.573 114.554 -0.172 0.000 2.894 55 T HA 0.246 4.596 4.350 0.000 0.000 0.309 55 T C -0.362 174.195 174.700 -0.238 0.000 1.208 55 T CA -0.953 60.979 62.100 -0.281 0.000 1.016 55 T CB 1.512 70.045 68.868 -0.559 0.000 1.192 55 T HN 0.610 nan 8.240 nan 0.000 0.491 56 D N 2.150 122.530 120.400 -0.033 0.000 2.403 56 D HA 0.364 5.004 4.640 0.000 0.000 0.260 56 D C 0.276 176.719 176.300 0.238 0.000 1.243 56 D CA 0.032 54.097 54.000 0.109 0.000 0.918 56 D CB -1.135 39.763 40.800 0.165 0.000 0.939 56 D HN 0.642 nan 8.370 nan 0.000 0.507 57 F N -3.240 116.643 119.950 -0.112 0.000 3.008 57 F HA 0.351 4.878 4.527 0.000 0.000 0.335 57 F C -1.593 174.060 175.800 -0.246 0.000 1.116 57 F CA -1.984 55.921 58.000 -0.157 0.000 0.877 57 F CB 0.107 38.998 39.000 -0.181 0.000 1.420 57 F HN -0.109 nan 8.300 nan 0.000 0.450 58 c N 0.117 118.515 118.600 -0.336 0.000 3.017 58 c HA 0.794 5.364 4.570 0.000 0.000 0.380 58 c C -0.476 173.439 174.090 -0.292 0.000 1.583 58 c CA -0.660 55.376 56.329 -0.489 0.000 1.616 58 c CB 1.578 44.013 42.510 -0.126 0.000 2.145 58 c HN 0.764 nan 8.230 nan 0.000 0.466 59 Y N 0.127 120.483 120.300 0.094 0.000 2.418 59 Y HA 0.544 5.094 4.550 0.000 0.000 0.327 59 Y C 0.784 176.730 175.900 0.078 0.000 1.309 59 Y CA -0.152 58.029 58.100 0.135 0.000 1.423 59 Y CB -0.094 38.424 38.460 0.096 0.000 1.423 59 Y HN 0.741 nan 8.280 nan 0.000 0.532 60 E N 0.859 121.193 120.200 0.224 0.000 2.314 60 E HA 0.407 4.757 4.350 0.000 0.000 0.262 60 E C -2.704 173.954 176.600 0.098 0.000 1.093 60 E CA -2.470 54.002 56.400 0.121 0.000 0.908 60 E CB -0.722 29.031 29.700 0.088 0.000 1.091 60 E HN 0.369 nan 8.360 nan 0.000 0.425 61 P HA -0.023 nan 4.420 nan 0.000 0.273 61 P C -0.073 177.253 177.300 0.043 0.000 1.237 61 P CA -0.198 62.929 63.100 0.045 0.000 0.813 61 P CB 0.309 32.027 31.700 0.030 0.000 0.930 62 c N -1.849 116.770 118.600 0.032 0.000 3.015 62 c HA 0.830 5.400 4.570 0.000 0.000 0.161 62 c C 0.824 174.925 174.090 0.018 0.000 2.859 62 c CA 0.765 57.110 56.329 0.027 0.000 1.951 62 c CB -0.515 42.013 42.510 0.029 0.000 3.072 62 c HN 0.952 nan 8.230 nan 0.000 0.388 63 K N 0.000 120.409 120.400 0.015 0.000 2.780 63 K HA 0.000 4.320 4.320 0.000 0.000 0.191 63 K CA 0.000 56.293 56.287 0.010 0.000 0.838 63 K CB 0.000 32.505 32.500 0.009 0.000 1.064 63 K HN 0.000 nan 8.250 nan 0.000 0.543