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 3cf5_1_Y DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKSKRDMRRS HHALTAPNLT ECPQcHGKKL SHHICPNcGY DATA SEQUENCE YDGRQVLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.539 177.584 -0.076 0.000 1.274 2 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 K N 0.922 121.292 120.400 -0.051 0.000 2.832 3 K HA 0.403 4.723 4.320 -0.000 0.000 0.211 3 K C 0.625 177.260 176.600 0.058 0.000 1.112 3 K CA -0.362 55.927 56.287 0.003 0.000 1.108 3 K CB -0.134 32.371 32.500 0.009 0.000 0.899 3 K HN 0.561 nan 8.250 nan 0.000 0.464 4 H N 0.318 119.389 119.070 0.002 0.000 1.455 4 H HA -0.240 4.316 4.556 -0.000 0.000 0.090 4 H C -1.327 174.002 175.328 0.002 0.000 1.049 4 H CA 1.717 57.766 56.048 0.002 0.000 1.900 4 H CB -1.774 27.989 29.762 0.002 0.000 2.257 4 H HN 0.170 nan 8.280 nan 0.000 0.961 5 P HA 0.258 nan 4.420 nan 0.000 0.272 5 P C -0.876 176.458 177.300 0.058 0.000 1.223 5 P CA 0.285 63.429 63.100 0.075 0.000 0.784 5 P CB 1.024 32.745 31.700 0.036 0.000 0.923 6 V N 1.853 121.792 119.914 0.041 0.000 3.236 6 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 6 V C -2.382 173.726 176.094 0.023 0.000 1.491 6 V CA -1.124 61.194 62.300 0.030 0.000 1.037 6 V CB 2.291 34.131 31.823 0.029 0.000 1.160 6 V HN 0.664 nan 8.190 nan 0.000 0.453 7 P HA 0.418 nan 4.420 nan 0.000 0.279 7 P C -0.148 177.160 177.300 0.014 0.000 1.239 7 P CA -0.452 62.657 63.100 0.016 0.000 0.789 7 P CB 1.372 33.081 31.700 0.014 0.000 0.933 8 K N 1.023 121.431 120.400 0.013 0.000 2.296 8 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 8 K C 0.589 177.195 176.600 0.010 0.000 1.048 8 K CA 0.994 57.288 56.287 0.011 0.000 0.966 8 K CB 0.206 32.713 32.500 0.011 0.000 0.754 8 K HN 0.429 nan 8.250 nan 0.000 0.466 9 K N -0.049 120.357 120.400 0.010 0.000 2.578 9 K HA 0.228 4.548 4.320 -0.000 0.000 0.287 9 K C -0.796 175.809 176.600 0.009 0.000 1.010 9 K CA -0.663 55.629 56.287 0.009 0.000 0.889 9 K CB 1.676 34.181 32.500 0.008 0.000 1.514 9 K HN -0.196 nan 8.250 nan 0.000 0.424 10 K N 1.117 121.522 120.400 0.008 0.000 2.295 10 K HA 0.163 4.483 4.320 -0.000 0.000 0.270 10 K C -0.295 176.311 176.600 0.009 0.000 1.011 10 K CA 0.078 56.370 56.287 0.008 0.000 0.953 10 K CB 0.551 33.056 32.500 0.007 0.000 0.956 10 K HN 0.695 nan 8.250 nan 0.000 0.477 11 T N 0.015 114.576 114.554 0.011 0.000 2.845 11 T HA 0.199 4.549 4.350 -0.000 0.000 0.288 11 T C -0.149 174.558 174.700 0.011 0.000 0.980 11 T CA -0.882 61.225 62.100 0.012 0.000 1.071 11 T CB 1.145 70.022 68.868 0.015 0.000 0.941 11 T HN 0.458 nan 8.240 nan 0.000 0.487 12 S N 3.026 118.733 115.700 0.010 0.000 2.593 12 S HA -0.006 4.464 4.470 -0.000 0.000 0.300 12 S C 1.470 176.076 174.600 0.010 0.000 1.267 12 S CA -0.578 57.628 58.200 0.009 0.000 1.065 12 S CB 0.286 63.491 63.200 0.008 0.000 0.807 12 S HN 0.795 nan 8.310 nan 0.000 0.499 13 K N 2.146 122.550 120.400 0.008 0.000 2.218 13 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 13 K C 2.349 178.955 176.600 0.009 0.000 1.046 13 K CA 1.422 57.715 56.287 0.009 0.000 0.933 13 K CB -0.291 32.213 32.500 0.006 0.000 0.728 13 K HN 0.541 nan 8.250 nan 0.000 0.454 14 S N 1.556 117.260 115.700 0.007 0.000 2.338 14 S HA -0.169 4.301 4.470 -0.000 0.000 0.218 14 S C 2.068 176.673 174.600 0.008 0.000 1.032 14 S CA 1.457 59.660 58.200 0.006 0.000 0.999 14 S CB -0.096 63.106 63.200 0.004 0.000 0.905 14 S HN 0.159 nan 8.310 nan 0.000 0.439 15 K N 1.738 122.144 120.400 0.010 0.000 2.103 15 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 15 K C 2.348 178.961 176.600 0.021 0.000 1.048 15 K CA 1.405 57.701 56.287 0.014 0.000 0.930 15 K CB -0.592 31.917 32.500 0.014 0.000 0.716 15 K HN 0.372 nan 8.250 nan 0.000 0.444 16 R N 0.387 120.901 120.500 0.022 0.000 2.094 16 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 16 R C 1.253 177.577 176.300 0.040 0.000 1.137 16 R CA 2.386 58.505 56.100 0.032 0.000 0.943 16 R CB -0.490 29.825 30.300 0.025 0.000 0.850 16 R HN 0.278 nan 8.270 nan 0.000 0.433 17 D N 0.201 120.617 120.400 0.027 0.000 2.097 17 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 17 D C 2.012 178.316 176.300 0.007 0.000 0.989 17 D CA 1.135 55.149 54.000 0.022 0.000 0.827 17 D CB -0.262 40.544 40.800 0.010 0.000 0.966 17 D HN 0.187 nan 8.370 nan 0.000 0.456 18 M N 0.586 120.186 119.600 0.001 0.000 2.164 18 M HA -0.278 4.202 4.480 -0.000 0.000 0.251 18 M C 2.167 178.459 176.300 -0.014 0.000 1.087 18 M CA 1.677 56.971 55.300 -0.012 0.000 1.071 18 M CB -0.825 31.776 32.600 0.002 0.000 1.347 18 M HN 0.214 nan 8.290 nan 0.000 0.399 19 R N 0.378 120.891 120.500 0.021 0.000 2.052 19 R HA -0.004 4.336 4.340 -0.000 0.000 0.224 19 R C 1.904 178.208 176.300 0.007 0.000 1.149 19 R CA 0.774 56.901 56.100 0.044 0.000 0.962 19 R CB -0.666 29.686 30.300 0.085 0.000 0.856 19 R HN 0.240 nan 8.270 nan 0.000 0.433 20 R N 1.897 122.443 120.500 0.078 0.000 2.438 20 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 20 R C 1.458 177.729 176.300 -0.048 0.000 1.153 20 R CA 1.146 57.339 56.100 0.155 0.000 1.059 20 R CB -0.507 29.944 30.300 0.252 0.000 0.831 20 R HN 0.479 nan 8.270 nan 0.000 0.487 21 S N 0.122 115.717 115.700 -0.175 0.000 2.881 21 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 21 S C 0.523 174.796 174.600 -0.546 0.000 0.965 21 S CA 0.222 58.234 58.200 -0.313 0.000 0.998 21 S CB -0.065 62.914 63.200 -0.369 0.000 0.795 21 S HN 0.392 nan 8.310 nan 0.000 0.518 22 H N -0.554 118.373 119.070 -0.238 0.000 3.297 22 H HA 0.206 4.762 4.556 -0.000 0.000 0.254 22 H C -0.145 175.013 175.328 -0.285 0.000 1.192 22 H CA -0.139 55.756 56.048 -0.256 0.000 1.058 22 H CB -0.067 29.518 29.762 -0.294 0.000 1.777 22 H HN 0.646 nan 8.280 nan 0.000 0.696 23 H N -0.012 119.112 119.070 0.091 0.000 2.529 23 H HA 0.396 4.952 4.556 -0.000 0.000 0.277 23 H C 0.933 176.285 175.328 0.040 0.000 1.004 23 H CA 0.175 56.260 56.048 0.061 0.000 1.167 23 H CB 0.824 30.612 29.762 0.043 0.000 1.445 23 H HN 0.166 nan 8.280 nan 0.000 0.554 24 A N 1.467 124.350 122.820 0.103 0.000 2.438 24 A HA 0.211 4.531 4.320 -0.000 0.000 0.280 24 A C -0.314 177.307 177.584 0.062 0.000 1.160 24 A CA -0.525 51.554 52.037 0.069 0.000 0.821 24 A CB -0.461 18.561 19.000 0.037 0.000 1.101 24 A HN 0.201 nan 8.150 nan 0.000 0.515 25 L N 3.177 124.435 121.223 0.058 0.000 2.499 25 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 25 L C 1.477 178.369 176.870 0.036 0.000 1.195 25 L CA 0.848 55.717 54.840 0.047 0.000 0.882 25 L CB -0.145 41.938 42.059 0.040 0.000 1.133 25 L HN 0.787 nan 8.230 nan 0.000 0.483 26 T N 0.493 115.067 114.554 0.034 0.000 2.904 26 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 26 T C 0.147 174.861 174.700 0.024 0.000 1.018 26 T CA -0.657 61.460 62.100 0.027 0.000 1.075 26 T CB 1.258 70.142 68.868 0.025 0.000 0.986 26 T HN 0.739 nan 8.240 nan 0.000 0.523 27 A N 2.820 125.652 122.820 0.020 0.000 2.282 27 A HA 0.739 5.059 4.320 -0.000 0.000 0.319 27 A C -2.137 175.456 177.584 0.014 0.000 1.121 27 A CA -1.841 50.206 52.037 0.017 0.000 0.836 27 A CB -0.750 18.258 19.000 0.014 0.000 1.146 27 A HN 0.787 nan 8.150 nan 0.000 0.494 28 P HA 0.007 nan 4.420 nan 0.000 0.266 28 P C -0.436 176.866 177.300 0.004 0.000 1.186 28 P CA 0.201 63.305 63.100 0.006 0.000 0.767 28 P CB 0.232 31.933 31.700 0.001 0.000 0.820 29 N N 2.454 121.155 118.700 0.002 0.000 2.918 29 N HA 0.149 4.889 4.740 -0.000 0.000 0.247 29 N C -0.352 175.155 175.510 -0.006 0.000 1.117 29 N CA -0.345 52.707 53.050 0.003 0.000 1.005 29 N CB -0.049 38.445 38.487 0.011 0.000 1.297 29 N HN 0.308 nan 8.380 nan 0.000 0.513 30 L N 1.353 122.571 121.223 -0.007 0.000 2.467 30 L HA 0.206 4.546 4.340 -0.000 0.000 0.270 30 L C 0.739 177.604 176.870 -0.008 0.000 1.205 30 L CA 0.229 55.062 54.840 -0.012 0.000 0.828 30 L CB 0.987 43.042 42.059 -0.006 0.000 1.101 30 L HN 0.329 nan 8.230 nan 0.000 0.479 31 T N 0.439 114.987 114.554 -0.010 0.000 2.916 31 T HA 0.293 4.643 4.350 -0.000 0.000 0.292 31 T C -0.927 173.775 174.700 0.003 0.000 1.064 31 T CA -0.611 61.486 62.100 -0.005 0.000 1.011 31 T CB 2.096 70.955 68.868 -0.015 0.000 1.152 31 T HN 0.521 nan 8.240 nan 0.000 0.510 32 E N 0.327 120.535 120.200 0.013 0.000 2.175 32 E HA 0.434 4.784 4.350 -0.000 0.000 0.278 32 E C -0.343 176.279 176.600 0.037 0.000 0.969 32 E CA -0.577 55.844 56.400 0.036 0.000 0.796 32 E CB 0.814 30.548 29.700 0.056 0.000 1.104 32 E HN 0.645 nan 8.360 nan 0.000 0.395 33 C N 5.965 125.279 119.300 0.022 0.000 2.703 33 C HA 0.143 4.603 4.460 -0.000 0.000 0.411 33 C C -1.156 173.790 174.990 -0.074 0.000 1.290 33 C CA -1.202 57.792 59.018 -0.040 0.000 2.054 33 C CB 0.203 27.885 27.740 -0.097 0.000 2.732 33 C HN 0.753 nan 8.230 nan 0.000 0.650 34 P HA 0.049 nan 4.420 nan 0.000 0.245 34 P C -0.186 176.880 177.300 -0.390 0.000 1.203 34 P CA 1.247 64.261 63.100 -0.143 0.000 0.792 34 P CB 0.223 31.883 31.700 -0.067 0.000 0.997 35 Q N -0.183 119.334 119.800 -0.472 0.000 2.563 35 Q HA 0.273 4.613 4.340 -0.000 0.000 0.367 35 Q C 0.308 175.990 176.000 -0.530 0.000 0.845 35 Q CA 0.026 55.502 55.803 -0.546 0.000 1.077 35 Q CB 0.021 28.444 28.738 -0.524 0.000 1.409 35 Q HN 0.406 nan 8.270 nan 0.000 0.396 36 c N -4.360 113.920 118.600 -0.534 0.000 5.817 36 c HA -0.050 4.520 4.570 -0.000 0.000 0.253 36 c C 0.966 175.000 174.090 -0.093 0.000 1.620 36 c CA 0.126 56.309 56.329 -0.243 0.000 1.177 36 c CB -0.730 41.644 42.510 -0.226 0.000 2.199 36 c HN 0.711 nan 8.230 nan 0.000 0.632 37 H N 0.602 119.632 119.070 -0.066 0.000 3.857 37 H HA -0.200 4.356 4.556 0.000 0.000 0.214 37 H C 1.307 176.617 175.328 -0.030 0.000 0.983 37 H CA 2.271 58.292 56.048 -0.044 0.000 1.216 37 H CB -1.788 27.950 29.762 -0.040 0.000 1.161 37 H HN 1.224 nan 8.280 nan 0.000 0.327 38 G N 0.860 109.692 108.800 0.053 0.000 2.661 38 G HA2 0.200 4.160 3.960 -0.000 0.000 0.272 38 G HA3 0.200 4.160 3.960 -0.000 0.000 0.272 38 G C 0.142 175.060 174.900 0.030 0.000 1.296 38 G CA -0.290 44.831 45.100 0.035 0.000 0.998 38 G HN 0.216 nan 8.290 nan 0.000 0.553 39 K N 0.020 120.432 120.400 0.020 0.000 2.185 39 K HA 0.330 4.650 4.320 -0.000 0.000 0.269 39 K C 0.288 176.893 176.600 0.008 0.000 0.987 39 K CA -0.480 55.815 56.287 0.014 0.000 0.865 39 K CB 1.671 34.177 32.500 0.010 0.000 1.090 39 K HN 0.647 nan 8.250 nan 0.000 0.450 40 K N 1.720 122.123 120.400 0.004 0.000 2.211 40 K HA 0.451 4.771 4.320 -0.000 0.000 0.237 40 K C -0.926 175.653 176.600 -0.035 0.000 1.002 40 K CA -0.950 55.338 56.287 0.002 0.000 0.885 40 K CB 0.818 33.333 32.500 0.025 0.000 1.136 40 K HN 0.204 nan 8.250 nan 0.000 0.448 41 L N 1.883 123.055 121.223 -0.085 0.000 2.265 41 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 41 L C -0.313 176.398 176.870 -0.265 0.000 1.033 41 L CA 0.217 54.926 54.840 -0.218 0.000 0.814 41 L CB 0.999 42.842 42.059 -0.361 0.000 1.203 41 L HN 0.892 nan 8.230 nan 0.000 0.423 42 S N 5.632 121.257 115.700 -0.126 0.000 2.810 42 S HA -0.073 4.397 4.470 -0.000 0.000 0.329 42 S C 0.781 175.495 174.600 0.189 0.000 1.231 42 S CA 1.013 59.210 58.200 -0.005 0.000 1.042 42 S CB -0.405 62.840 63.200 0.076 0.000 0.756 42 S HN 0.857 nan 8.310 nan 0.000 0.504 43 H N 1.864 121.085 119.070 0.253 0.000 3.132 43 H HA -0.120 4.436 4.556 -0.000 0.000 0.237 43 H C -0.025 175.666 175.328 0.605 0.000 1.189 43 H CA 1.467 57.790 56.048 0.458 0.000 1.129 43 H CB -2.037 27.933 29.762 0.346 0.000 1.225 43 H HN 0.898 nan 8.280 nan 0.000 0.323 44 H N -0.934 118.294 119.070 0.263 0.000 2.908 44 H HA 0.487 5.043 4.556 0.000 0.000 0.350 44 H C 0.488 175.885 175.328 0.116 0.000 1.217 44 H CA -1.173 54.904 56.048 0.050 0.000 1.168 44 H CB 1.811 31.601 29.762 0.047 0.000 1.891 44 H HN -0.089 nan 8.280 nan 0.000 0.566 45 I N 1.549 122.194 120.570 0.124 0.000 2.471 45 I HA -0.066 4.104 4.170 -0.000 0.000 0.286 45 I C 0.645 176.873 176.117 0.185 0.000 1.079 45 I CA -0.126 61.279 61.300 0.176 0.000 1.398 45 I CB 0.480 38.513 38.000 0.055 0.000 1.403 45 I HN 0.482 nan 8.210 nan 0.000 0.530 46 C N 11.173 130.597 119.300 0.206 0.000 2.665 46 C HA 0.047 4.507 4.460 -0.000 0.000 0.397 46 C C -0.120 174.933 174.990 0.105 0.000 1.395 46 C CA -1.375 57.722 59.018 0.131 0.000 1.462 46 C CB -0.661 27.143 27.740 0.106 0.000 2.323 46 C HN 0.700 nan 8.230 nan 0.000 0.617 47 P HA -0.223 nan 4.420 nan 0.000 0.220 47 P C 1.202 178.535 177.300 0.055 0.000 1.155 47 P CA 1.978 65.116 63.100 0.064 0.000 0.880 47 P CB 0.035 31.765 31.700 0.050 0.000 0.790 48 N N -0.070 118.656 118.700 0.044 0.000 2.062 48 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 48 N C 2.054 177.583 175.510 0.032 0.000 1.042 48 N CA 1.969 55.036 53.050 0.029 0.000 0.845 48 N CB -0.902 37.591 38.487 0.010 0.000 1.024 48 N HN 0.389 nan 8.380 nan 0.000 0.424 49 c N -1.780 116.837 118.600 0.029 0.000 2.780 49 c HA 0.562 5.132 4.570 -0.000 0.000 0.267 49 c C 1.444 175.668 174.090 0.223 0.000 1.266 49 c CA 0.010 56.361 56.329 0.035 0.000 1.709 49 c CB -0.434 41.975 42.510 -0.168 0.000 1.975 49 c HN 0.496 nan 8.230 nan 0.000 0.582 50 G N -0.144 108.783 108.800 0.212 0.000 2.160 50 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 50 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 50 G C -0.378 174.699 174.900 0.296 0.000 1.022 50 G CA 0.360 45.592 45.100 0.219 0.000 0.741 50 G HN 0.584 nan 8.290 nan 0.000 0.508 51 Y N -1.754 118.583 120.300 0.062 0.000 2.496 51 Y HA 0.692 5.242 4.550 -0.000 0.000 0.325 51 Y C 0.589 176.610 175.900 0.202 0.000 1.271 51 Y CA -1.404 56.747 58.100 0.085 0.000 1.368 51 Y CB 1.077 39.551 38.460 0.024 0.000 1.415 51 Y HN 0.242 nan 8.280 nan 0.000 0.527 52 Y N 0.804 121.149 120.300 0.075 0.000 3.336 52 Y HA 0.113 4.663 4.550 -0.000 0.000 0.201 52 Y C -0.435 175.470 175.900 0.008 0.000 0.731 52 Y CA -0.540 57.583 58.100 0.038 0.000 1.118 52 Y CB -0.361 38.107 38.460 0.013 0.000 1.219 52 Y HN 0.769 nan 8.280 nan 0.000 0.621 53 D N -2.018 118.372 120.400 -0.017 0.000 1.959 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.238 53 D C 0.755 177.059 176.300 0.006 0.000 1.038 53 D CA 1.362 55.353 54.000 -0.015 0.000 1.454 53 D CB -1.145 39.614 40.800 -0.068 0.000 1.425 53 D HN 0.531 nan 8.370 nan 0.000 0.702 54 G N -0.134 108.574 108.800 -0.153 0.000 3.140 54 G HA2 0.629 4.589 3.960 -0.000 0.000 0.271 54 G HA3 0.629 4.589 3.960 -0.000 0.000 0.271 54 G C -1.021 173.285 174.900 -0.990 0.000 1.370 54 G CA -0.591 44.280 45.100 -0.381 0.000 1.014 54 G HN 0.123 nan 8.290 nan 0.000 0.541 55 R N 0.145 120.043 120.500 -1.004 0.000 2.233 55 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 55 R C 0.818 176.929 176.300 -0.316 0.000 1.037 55 R CA -0.257 55.283 56.100 -0.932 0.000 0.920 55 R CB 0.812 30.765 30.300 -0.578 0.000 1.137 55 R HN 0.498 nan 8.270 nan 0.000 0.492 56 Q N 1.972 121.662 119.800 -0.184 0.000 1.896 56 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 56 Q C 0.324 176.297 176.000 -0.044 0.000 0.978 56 Q CA 1.421 57.177 55.803 -0.077 0.000 0.850 56 Q CB 0.057 28.775 28.738 -0.034 0.000 0.908 56 Q HN 0.526 nan 8.270 nan 0.000 0.431 57 V N 1.249 121.157 119.914 -0.011 0.000 3.237 57 V HA 0.038 4.158 4.120 -0.000 0.000 0.305 57 V C -0.019 176.085 176.094 0.017 0.000 1.096 57 V CA -0.431 61.871 62.300 0.005 0.000 1.130 57 V CB 0.034 31.869 31.823 0.020 0.000 1.048 57 V HN 0.209 nan 8.190 nan 0.000 0.484 58 L N 2.912 124.146 121.223 0.019 0.000 2.278 58 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 58 L C 0.894 177.790 176.870 0.042 0.000 1.072 58 L CA 0.599 55.455 54.840 0.027 0.000 0.819 58 L CB -0.354 41.715 42.059 0.016 0.000 1.176 58 L HN 0.993 nan 8.230 nan 0.000 0.435 59 A N 0.000 122.858 122.820 0.063 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.078 52.037 0.068 0.000 0.836 59 A CB 0.000 19.034 19.000 0.057 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486