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 1k9b_1_A 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 0.000 176.500 176.600 -0.166 0.000 0.988 6 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 6 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 7 P HA 0.433 nan 4.420 nan 0.000 0.297 7 P C -1.728 175.207 177.300 -0.609 0.000 1.331 7 P CA -0.998 61.649 63.100 -0.756 0.000 0.803 7 P CB 0.509 31.421 31.700 -1.314 0.000 0.929 8 c N -0.745 117.604 118.600 -0.419 0.000 2.822 8 c HA 0.763 nan 4.570 nan 0.000 0.341 8 c C -1.833 172.201 174.090 -0.093 0.000 1.301 8 c CA -3.241 52.992 56.329 -0.160 0.000 1.706 8 c CB 2.685 45.160 42.510 -0.059 0.000 2.178 8 c HN 0.076 8.098 8.230 -0.345 0.000 0.481 9 c N 1.249 119.874 118.600 0.042 0.000 2.817 9 c HA 0.166 nan 4.570 nan 0.000 0.385 9 c C -1.200 172.926 174.090 0.061 0.000 1.050 9 c CA 0.059 56.433 56.329 0.074 0.000 1.245 9 c CB 1.909 44.511 42.510 0.153 0.000 1.706 9 c HN 0.411 8.567 8.230 0.071 0.116 0.488 10 D N 5.276 125.694 120.400 0.029 0.000 2.110 10 D HA -0.061 nan 4.640 nan 0.000 0.202 10 D C 0.386 176.700 176.300 0.023 0.000 0.975 10 D CA 1.868 55.880 54.000 0.019 0.000 0.839 10 D CB 0.885 41.684 40.800 -0.001 0.000 0.996 10 D HN 0.159 8.651 8.370 0.014 -0.113 0.464 11 Q N 0.608 120.418 119.800 0.017 0.000 2.390 11 Q HA 0.198 nan 4.340 nan 0.000 0.249 11 Q C -1.778 174.248 176.000 0.043 0.000 0.996 11 Q CA -0.340 55.477 55.803 0.024 0.000 0.899 11 Q CB 0.664 29.410 28.738 0.012 0.000 1.216 11 Q HN -0.526 7.977 8.270 0.005 -0.230 0.465 12 c N 3.642 122.269 118.600 0.045 0.000 2.493 12 c HA 0.842 nan 4.570 nan 0.000 0.326 12 c C -1.320 172.792 174.090 0.037 0.000 1.200 12 c CA -2.048 54.311 56.329 0.049 0.000 1.739 12 c CB 1.937 44.480 42.510 0.054 0.000 2.300 12 c HN 0.571 8.825 8.230 0.039 0.000 0.500 13 A N 6.255 129.094 122.820 0.031 0.000 2.422 13 A HA 0.514 nan 4.320 nan 0.000 0.302 13 A C -2.593 174.998 177.584 0.011 0.000 1.041 13 A CA -0.768 51.284 52.037 0.024 0.000 0.708 13 A CB 3.398 22.416 19.000 0.029 0.000 1.257 13 A HN 0.500 8.669 8.150 0.032 0.000 0.414 14 c N 2.025 120.630 118.600 0.009 0.000 2.701 14 c HA 0.621 nan 4.570 nan 0.000 0.336 14 c C -0.457 173.635 174.090 0.004 0.000 1.123 14 c CA -1.673 54.657 56.329 0.003 0.000 1.326 14 c CB 3.202 45.715 42.510 0.005 0.000 1.833 14 c HN 0.437 8.675 8.230 0.012 0.000 0.473 15 T N 1.631 116.186 114.554 0.002 0.000 2.926 15 T HA 0.038 nan 4.350 nan 0.000 0.307 15 T C -0.048 174.654 174.700 0.005 0.000 1.059 15 T CA -0.842 61.259 62.100 0.003 0.000 1.122 15 T CB 0.650 69.519 68.868 0.000 0.000 0.972 15 T HN 0.327 8.566 8.240 -0.002 0.000 0.545 16 K N 4.334 124.737 120.400 0.005 0.000 2.278 16 K HA 0.067 nan 4.320 nan 0.000 0.289 16 K C -0.932 175.671 176.600 0.005 0.000 1.080 16 K CA 0.723 57.013 56.287 0.006 0.000 0.934 16 K CB -0.427 32.076 32.500 0.005 0.000 1.093 16 K HN 0.444 8.696 8.250 0.004 0.000 0.459 17 S N 2.140 117.844 115.700 0.007 0.000 2.614 17 S HA 0.041 nan 4.470 nan 0.000 0.280 17 S C -2.279 172.326 174.600 0.009 0.000 1.111 17 S CA -0.520 57.684 58.200 0.006 0.000 0.847 17 S CB 2.016 65.219 63.200 0.005 0.000 1.079 17 S HN -0.325 7.990 8.310 0.008 0.000 0.452 18 N N 1.032 119.737 118.700 0.008 0.000 2.444 18 N HA 0.330 nan 4.740 nan 0.000 0.262 18 N C -2.115 173.401 175.510 0.010 0.000 0.974 18 N CA -1.673 51.383 53.050 0.010 0.000 0.933 18 N CB 0.667 39.159 38.487 0.008 0.000 1.137 18 N HN 0.434 8.818 8.380 0.007 0.000 0.498 19 P HA 0.523 nan 4.420 nan 0.000 0.279 19 P C -2.444 174.866 177.300 0.017 0.000 1.276 19 P CA -1.929 61.182 63.100 0.019 0.000 0.801 19 P CB -0.620 31.096 31.700 0.027 0.000 1.127 20 P HA 0.242 nan 4.420 nan 0.000 0.290 20 P C -1.619 175.682 177.300 0.002 0.000 1.275 20 P CA -1.228 61.878 63.100 0.011 0.000 0.841 20 P CB 1.315 33.023 31.700 0.013 0.000 1.042 21 Q N -0.773 119.023 119.800 -0.006 0.000 2.314 21 Q HA 0.345 nan 4.340 nan 0.000 0.259 21 Q C -1.128 174.856 176.000 -0.027 0.000 0.951 21 Q CA -1.704 54.088 55.803 -0.019 0.000 0.909 21 Q CB 0.899 29.629 28.738 -0.014 0.000 1.236 21 Q HN -0.045 8.223 8.270 -0.003 0.000 0.444 22 c N 5.036 123.604 118.600 -0.053 0.000 2.455 22 c HA 0.801 nan 4.570 nan 0.000 0.320 22 c C -1.147 172.914 174.090 -0.049 0.000 1.226 22 c CA -0.865 55.433 56.329 -0.051 0.000 1.569 22 c CB 1.936 44.398 42.510 -0.080 0.000 2.200 22 c HN 0.823 8.895 8.230 -0.078 0.110 0.491 23 R N 0.573 121.067 120.500 -0.010 0.000 2.832 23 R HA 0.707 nan 4.340 nan 0.000 0.271 23 R C -1.961 174.369 176.300 0.051 0.000 0.996 23 R CA -2.698 53.413 56.100 0.017 0.000 0.977 23 R CB 2.624 32.938 30.300 0.023 0.000 1.168 23 R HN 0.757 9.027 8.270 -0.001 0.000 0.482 24 c N 1.803 120.453 118.600 0.083 0.000 2.281 24 c HA 0.484 nan 4.570 nan 0.000 0.323 24 c C 0.203 174.366 174.090 0.122 0.000 1.270 24 c CA -1.967 54.422 56.329 0.101 0.000 1.559 24 c CB 0.218 42.807 42.510 0.132 0.000 2.239 24 c HN 0.746 9.025 8.230 0.081 0.000 0.488 25 S N 7.983 123.752 115.700 0.115 0.000 2.562 25 S HA -0.115 nan 4.470 nan 0.000 0.221 25 S C -0.498 174.058 174.600 -0.074 0.000 0.975 25 S CA 1.210 59.521 58.200 0.184 0.000 0.918 25 S CB 0.161 63.465 63.200 0.174 0.000 0.772 25 S HN 0.212 8.574 8.310 0.086 0.000 0.531 26 D N 0.857 121.180 120.400 -0.129 0.000 2.344 26 D HA -0.004 nan 4.640 nan 0.000 0.244 26 D C -1.716 174.306 176.300 -0.462 0.000 1.134 26 D CA -0.135 53.710 54.000 -0.258 0.000 0.930 26 D CB 0.767 41.490 40.800 -0.127 0.000 1.175 26 D HN -0.734 7.551 8.370 -0.039 0.061 0.437 27 M N -2.763 116.534 119.600 -0.504 0.000 2.142 27 M HA 0.515 nan 4.480 nan 0.000 0.299 27 M C -1.323 174.799 176.300 -0.296 0.000 0.960 27 M CA -0.977 53.949 55.300 -0.623 0.000 0.920 27 M CB 2.518 34.565 32.600 -0.922 0.000 1.541 27 M HN -0.114 7.958 8.290 -0.363 0.000 0.429 28 R N 5.162 125.536 120.500 -0.210 0.000 2.782 28 R HA 0.401 nan 4.340 nan 0.000 0.258 28 R C -2.258 173.985 176.300 -0.095 0.000 1.055 28 R CA -2.244 53.782 56.100 -0.123 0.000 1.065 28 R CB 2.439 32.682 30.300 -0.096 0.000 1.172 28 R HN 0.749 8.886 8.270 -0.222 0.000 0.510 29 L N -0.778 120.402 121.223 -0.071 0.000 2.289 29 L HA 0.248 nan 4.340 nan 0.000 0.285 29 L C 0.820 177.648 176.870 -0.069 0.000 1.049 29 L CA -0.238 54.562 54.840 -0.066 0.000 0.804 29 L CB 0.651 42.681 42.059 -0.047 0.000 1.195 29 L HN 0.047 8.239 8.230 -0.063 0.000 0.428 30 N N 0.054 118.694 118.700 -0.100 0.000 2.811 30 N HA -0.440 nan 4.740 nan 0.000 0.211 30 N C -1.105 174.358 175.510 -0.079 0.000 0.990 30 N CA 2.518 55.499 53.050 -0.114 0.000 1.362 30 N CB -0.551 37.890 38.487 -0.077 0.000 0.940 30 N HN 1.044 9.240 8.380 -0.111 0.118 0.572 31 S N -3.190 112.473 115.700 -0.061 0.000 2.578 31 S HA 0.150 nan 4.470 nan 0.000 0.272 31 S C -1.023 173.538 174.600 -0.064 0.000 1.145 31 S CA -0.527 57.641 58.200 -0.053 0.000 0.835 31 S CB 2.633 65.812 63.200 -0.036 0.000 1.104 31 S HN -0.534 7.661 8.310 -0.057 0.080 0.458 32 c N 1.884 120.434 118.600 -0.082 0.000 2.639 32 c HA 0.248 nan 4.570 nan 0.000 0.360 32 c C 0.410 174.434 174.090 -0.110 0.000 1.351 32 c CA 0.238 56.477 56.329 -0.150 0.000 2.408 32 c CB -0.359 42.026 42.510 -0.209 0.000 2.517 32 c HN 0.038 8.226 8.230 -0.071 0.000 0.696 33 H N -1.069 117.959 119.070 -0.071 0.000 2.703 33 H HA 0.031 nan 4.556 nan 0.000 0.377 33 H C 0.744 176.028 175.328 -0.072 0.000 1.392 33 H CA -0.709 55.285 56.048 -0.090 0.000 1.458 33 H CB 0.649 30.320 29.762 -0.152 0.000 1.529 33 H HN 0.069 8.102 8.280 -0.411 0.000 0.619 34 S N 0.392 116.199 115.700 0.179 0.000 2.399 34 S HA -0.258 nan 4.470 nan 0.000 0.231 34 S C 0.240 174.918 174.600 0.131 0.000 1.022 34 S CA 2.963 61.220 58.200 0.094 0.000 0.983 34 S CB -0.076 63.142 63.200 0.029 0.000 0.803 34 S HN 0.752 9.130 8.310 0.113 0.000 0.480 35 A N -0.374 122.576 122.820 0.217 0.000 2.708 35 A HA 0.111 nan 4.320 nan 0.000 0.293 35 A C -1.247 176.505 177.584 0.281 0.000 1.303 35 A CA -1.085 51.069 52.037 0.193 0.000 0.949 35 A CB -0.251 18.826 19.000 0.128 0.000 1.121 35 A HN -0.169 8.089 8.150 0.213 0.019 0.542 36 c N -1.058 117.664 118.600 0.203 0.000 2.255 36 c HA 0.170 nan 4.570 nan 0.000 0.326 36 c C 0.284 174.387 174.090 0.021 0.000 1.258 36 c CA -0.764 55.583 56.329 0.030 0.000 1.676 36 c CB -0.650 41.698 42.510 -0.272 0.000 2.314 36 c HN -0.296 7.965 8.230 0.174 0.073 0.509 37 K N 7.508 127.932 120.400 0.039 0.000 1.967 37 K HA -0.182 nan 4.320 nan 0.000 0.212 37 K C -0.245 176.357 176.600 0.003 0.000 1.044 37 K CA 2.025 58.328 56.287 0.026 0.000 0.942 37 K CB 0.448 32.968 32.500 0.034 0.000 0.726 37 K HN 0.397 8.880 8.250 0.068 -0.192 0.440 38 S N -1.056 114.641 115.700 -0.005 0.000 2.422 38 S HA 0.110 nan 4.470 nan 0.000 0.308 38 S C -1.947 172.636 174.600 -0.028 0.000 1.097 38 S CA -0.659 57.533 58.200 -0.014 0.000 1.099 38 S CB 0.626 63.819 63.200 -0.012 0.000 0.976 38 S HN -0.313 8.354 8.310 0.001 -0.357 0.471 39 c N 7.904 126.487 118.600 -0.030 0.000 2.340 39 c HA 0.753 nan 4.570 nan 0.000 0.323 39 c C -1.395 172.683 174.090 -0.019 0.000 1.260 39 c CA -1.684 54.625 56.329 -0.034 0.000 1.464 39 c CB 1.331 43.813 42.510 -0.047 0.000 2.156 39 c HN 0.639 8.854 8.230 -0.024 0.000 0.476 40 I N 8.688 129.256 120.570 -0.003 0.000 2.411 40 I HA 0.498 nan 4.170 nan 0.000 0.284 40 I C -2.441 173.686 176.117 0.017 0.000 1.012 40 I CA -0.808 60.485 61.300 -0.011 0.000 1.119 40 I CB 3.120 41.095 38.000 -0.041 0.000 1.261 40 I HN 0.840 9.062 8.210 0.020 0.000 0.448 41 c N 8.499 127.099 118.600 -0.001 0.000 2.493 41 c HA 0.676 nan 4.570 nan 0.000 0.326 41 c C -0.363 173.722 174.090 -0.009 0.000 1.200 41 c CA -2.412 53.919 56.329 0.003 0.000 1.739 41 c CB 1.982 44.472 42.510 -0.033 0.000 2.300 41 c HN 0.486 8.707 8.230 -0.016 0.000 0.500 42 A N 2.210 125.030 122.820 0.001 0.000 2.520 42 A HA -0.050 nan 4.320 nan 0.000 0.245 42 A C -0.014 177.551 177.584 -0.032 0.000 1.072 42 A CA 0.654 52.686 52.037 -0.009 0.000 0.761 42 A CB 0.397 19.398 19.000 0.003 0.000 1.004 42 A HN 0.740 8.796 8.150 0.026 0.110 0.499 43 L N 4.358 125.568 121.223 -0.023 0.000 2.451 43 L HA -0.054 nan 4.340 nan 0.000 0.272 43 L C -0.872 175.990 176.870 -0.013 0.000 1.258 43 L CA 0.508 55.335 54.840 -0.021 0.000 1.132 43 L CB -1.140 40.914 42.059 -0.008 0.000 1.361 43 L HN 0.351 8.571 8.230 -0.016 0.000 0.438 44 S N 2.834 118.511 115.700 -0.037 0.000 2.586 44 S HA -0.011 nan 4.470 nan 0.000 0.277 44 S C -2.434 172.132 174.600 -0.057 0.000 1.131 44 S CA -0.461 57.736 58.200 -0.005 0.000 0.848 44 S CB 1.641 64.847 63.200 0.009 0.000 1.091 44 S HN -0.325 7.893 8.310 -0.079 0.045 0.453 45 Y N 1.437 121.740 120.300 0.004 0.000 2.320 45 Y HA 0.231 nan 4.550 nan 0.000 0.334 45 Y C -0.911 174.991 175.900 0.003 0.000 1.055 45 Y CA -1.752 56.350 58.100 0.003 0.000 1.143 45 Y CB 0.954 39.415 38.460 0.002 0.000 1.193 45 Y HN 0.019 8.408 8.280 0.180 0.000 0.477 46 P HA 0.234 nan 4.420 nan 0.000 0.274 46 P C -2.288 174.916 177.300 -0.161 0.000 1.246 46 P CA -0.561 62.478 63.100 -0.101 0.000 0.795 46 P CB 1.292 32.999 31.700 0.013 0.000 1.006 47 A N -0.952 121.724 122.820 -0.239 0.000 2.324 47 A HA 0.372 nan 4.320 nan 0.000 0.330 47 A C -1.357 176.173 177.584 -0.089 0.000 1.165 47 A CA -1.352 50.585 52.037 -0.167 0.000 0.813 47 A CB 1.998 20.866 19.000 -0.219 0.000 1.197 47 A HN -0.263 7.918 8.150 -0.299 -0.211 0.484 48 Q N 1.595 121.373 119.800 -0.037 0.000 2.377 48 Q HA 0.310 nan 4.340 nan 0.000 0.249 48 Q C -0.852 175.176 176.000 0.046 0.000 1.005 48 Q CA -0.878 54.925 55.803 0.001 0.000 0.912 48 Q CB 0.160 28.926 28.738 0.046 0.000 1.223 48 Q HN 0.318 8.570 8.270 -0.031 0.000 0.459 49 c N 4.840 123.443 118.600 0.006 0.000 2.303 49 c HA 0.684 nan 4.570 nan 0.000 0.326 49 c C -1.279 172.855 174.090 0.073 0.000 1.285 49 c CA -0.030 56.323 56.329 0.040 0.000 1.675 49 c CB 0.324 42.818 42.510 -0.027 0.000 2.289 49 c HN 1.159 9.268 8.230 -0.042 0.096 0.512 50 F N 2.786 122.691 119.950 -0.075 0.000 2.497 50 F HA 0.556 nan 4.527 nan 0.000 0.331 50 F C -1.594 174.142 175.800 -0.106 0.000 1.060 50 F CA -0.970 56.983 58.000 -0.079 0.000 0.989 50 F CB 4.104 43.069 39.000 -0.058 0.000 1.245 50 F HN 0.412 8.916 8.300 0.339 0.000 0.486 51 c N 3.116 121.783 118.600 0.112 0.000 2.271 51 c HA 0.638 nan 4.570 nan 0.000 0.323 51 c C -0.054 174.053 174.090 0.029 0.000 1.245 51 c CA -1.909 54.408 56.329 -0.021 0.000 1.548 51 c CB -0.213 42.171 42.510 -0.210 0.000 2.214 51 c HN 0.784 9.090 8.230 0.127 0.000 0.477 52 V N 2.858 122.775 119.914 0.006 0.000 3.623 52 V HA 0.199 nan 4.120 nan 0.000 0.271 52 V C 0.011 176.102 176.094 -0.004 0.000 1.248 52 V CA -1.060 61.237 62.300 -0.005 0.000 1.156 52 V CB -0.598 31.203 31.823 -0.037 0.000 0.870 52 V HN 0.479 8.662 8.190 -0.011 0.000 0.453 53 D N 1.935 122.336 120.400 0.002 0.000 2.478 53 D HA -0.098 nan 4.640 nan 0.000 0.234 53 D C -0.268 176.032 176.300 -0.001 0.000 1.154 53 D CA 1.423 55.428 54.000 0.008 0.000 0.874 53 D CB 0.703 41.524 40.800 0.035 0.000 1.198 53 D HN -0.555 7.734 8.370 -0.004 0.079 0.455 54 I N -1.058 119.503 120.570 -0.015 0.000 3.137 54 I HA 0.127 nan 4.170 nan 0.000 0.343 54 I C 0.104 176.182 176.117 -0.065 0.000 1.394 54 I CA -0.855 60.426 61.300 -0.032 0.000 0.952 54 I CB -0.038 37.949 38.000 -0.021 0.000 1.921 54 I HN 0.040 8.244 8.210 -0.010 0.000 0.530 55 T N -0.123 114.358 114.554 -0.123 0.000 2.855 55 T HA -0.086 nan 4.350 nan 0.000 0.322 55 T C -0.234 174.313 174.700 -0.256 0.000 1.088 55 T CA -1.199 60.758 62.100 -0.238 0.000 1.104 55 T CB 0.392 68.933 68.868 -0.545 0.000 0.996 55 T HN -0.163 8.013 8.240 -0.107 0.000 0.549 56 D N 0.527 120.844 120.400 -0.139 0.000 2.690 56 D HA 0.181 nan 4.640 nan 0.000 0.236 56 D C -1.658 174.708 176.300 0.111 0.000 1.218 56 D CA -1.073 52.926 54.000 -0.002 0.000 0.829 56 D CB -1.940 38.902 40.800 0.070 0.000 1.009 56 D HN 0.502 8.840 8.370 -0.053 0.000 0.482 57 F N -5.189 114.712 119.950 -0.083 0.000 2.725 57 F HA 0.172 nan 4.527 nan 0.000 0.309 57 F C -2.306 173.408 175.800 -0.143 0.000 1.132 57 F CA -0.951 56.982 58.000 -0.111 0.000 0.957 57 F CB 1.752 40.663 39.000 -0.148 0.000 1.286 57 F HN -0.723 7.167 8.300 -0.510 0.103 0.440 58 c N 1.694 120.300 118.600 0.010 0.000 2.388 58 c HA 0.326 nan 4.570 nan 0.000 0.362 58 c C -0.292 173.833 174.090 0.059 0.000 1.266 58 c CA 0.086 56.402 56.329 -0.022 0.000 2.028 58 c CB -0.200 42.337 42.510 0.046 0.000 2.440 58 c HN 0.315 8.620 8.230 0.124 0.000 0.547 59 Y N 1.276 121.624 120.300 0.080 0.000 2.279 59 Y HA -0.188 nan 4.550 nan 0.000 0.350 59 Y C -0.170 175.770 175.900 0.067 0.000 1.288 59 Y CA 0.076 58.240 58.100 0.107 0.000 1.547 59 Y CB 0.648 39.126 38.460 0.031 0.000 1.381 59 Y HN 0.326 8.715 8.280 0.181 0.000 0.630 60 E N -0.774 119.566 120.200 0.234 0.000 2.283 60 E HA 0.376 nan 4.350 nan 0.000 0.267 60 E C -2.265 174.392 176.600 0.094 0.000 1.045 60 E CA -2.678 53.796 56.400 0.125 0.000 0.884 60 E CB -0.803 28.952 29.700 0.091 0.000 1.106 60 E HN 0.210 8.743 8.360 0.288 0.000 0.408 61 P HA 0.108 nan 4.420 nan 0.000 0.276 61 P C -0.965 176.348 177.300 0.023 0.000 1.286 61 P CA 0.160 63.283 63.100 0.037 0.000 0.883 61 P CB 0.618 32.334 31.700 0.027 0.000 1.125 62 c N -2.471 116.134 118.600 0.009 0.000 3.119 62 c HA 0.247 nan 4.570 nan 0.000 0.359 62 c C -1.021 173.069 174.090 -0.001 0.000 1.486 62 c CA -1.120 55.208 56.329 -0.001 0.000 1.556 62 c CB 1.466 43.970 42.510 -0.010 0.000 2.063 62 c HN 0.048 8.385 8.230 0.008 -0.101 0.454 63 K N 0.000 120.397 120.400 -0.005 0.000 2.780 63 K HA 0.000 nan 4.320 nan 0.000 0.191 63 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 63 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 63 K HN 0.000 8.246 8.250 -0.007 0.000 0.543