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 2wwq_1_3 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 V N 2.508 122.421 119.914 -0.000 0.000 2.378 2 V HA 0.414 4.534 4.120 -0.000 0.000 0.288 2 V C 0.541 176.635 176.094 0.000 0.000 1.016 2 V CA -0.237 62.063 62.300 0.000 0.000 0.840 2 V CB 1.188 33.011 31.823 0.000 0.000 0.994 2 V HN 1.075 nan 8.190 nan 0.000 0.431 3 Q N 3.970 123.771 119.800 0.000 0.000 2.700 3 Q HA 0.277 4.617 4.340 -0.000 0.000 0.232 3 Q C -0.296 175.704 176.000 0.001 0.000 1.110 3 Q CA -0.001 55.803 55.803 0.001 0.000 1.026 3 Q CB 0.956 29.694 28.738 0.001 0.000 1.311 3 Q HN 0.715 nan 8.270 nan 0.000 0.583 4 Q N 0.042 119.842 119.800 0.001 0.000 2.451 4 Q HA 0.340 4.680 4.340 -0.000 0.000 0.281 4 Q C -1.419 174.581 176.000 0.001 0.000 1.099 4 Q CA -0.615 55.188 55.803 0.001 0.000 0.806 4 Q CB 1.713 30.451 28.738 0.001 0.000 1.419 4 Q HN 0.895 nan 8.270 nan 0.000 0.427 5 N N 0.682 119.383 118.700 0.001 0.000 5.004 5 N HA -0.224 4.516 4.740 -0.000 0.000 0.355 5 N C -1.543 173.969 175.510 0.002 0.000 1.431 5 N CA 0.742 53.793 53.050 0.002 0.000 2.808 5 N CB -0.053 38.435 38.487 0.002 0.000 0.470 5 N HN 0.502 nan 8.380 nan 0.000 0.793 6 K N 1.523 121.925 120.400 0.002 0.000 2.264 6 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 6 K C -2.429 174.173 176.600 0.003 0.000 1.067 6 K CA -1.568 54.720 56.287 0.002 0.000 0.900 6 K CB 0.653 33.154 32.500 0.002 0.000 1.124 6 K HN 0.238 nan 8.250 nan 0.000 0.469 7 P HA -0.024 nan 4.420 nan 0.000 0.267 7 P C -0.492 176.811 177.300 0.005 0.000 1.200 7 P CA -0.200 62.902 63.100 0.005 0.000 0.772 7 P CB 0.889 32.593 31.700 0.006 0.000 0.855 8 T N 1.013 115.570 114.554 0.005 0.000 2.874 8 T HA 0.180 4.530 4.350 -0.000 0.000 0.281 8 T C 1.436 176.139 174.700 0.005 0.000 0.994 8 T CA -0.508 61.594 62.100 0.005 0.000 1.015 8 T CB 0.628 69.499 68.868 0.005 0.000 1.028 8 T HN 0.193 nan 8.240 nan 0.000 0.523 9 R N 1.338 121.841 120.500 0.004 0.000 2.105 9 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 9 R C 2.756 179.059 176.300 0.005 0.000 1.135 9 R CA 1.781 57.883 56.100 0.004 0.000 0.967 9 R CB -0.820 29.482 30.300 0.003 0.000 0.861 9 R HN 0.559 nan 8.270 nan 0.000 0.442 10 S N 0.959 116.662 115.700 0.006 0.000 2.369 10 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 10 S C 1.669 176.276 174.600 0.011 0.000 1.043 10 S CA 1.577 59.781 58.200 0.007 0.000 1.074 10 S CB -0.253 62.952 63.200 0.007 0.000 0.962 10 S HN 0.316 nan 8.310 nan 0.000 0.433 11 K N 0.738 121.146 120.400 0.012 0.000 2.281 11 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 11 K C 2.364 178.976 176.600 0.019 0.000 1.046 11 K CA 0.809 57.106 56.287 0.016 0.000 0.938 11 K CB -0.095 32.413 32.500 0.013 0.000 0.737 11 K HN 0.314 nan 8.250 nan 0.000 0.458 12 R N -0.395 120.114 120.500 0.015 0.000 2.056 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 12 R C 2.562 178.873 176.300 0.019 0.000 1.149 12 R CA 1.376 57.485 56.100 0.016 0.000 0.937 12 R CB -0.734 29.572 30.300 0.011 0.000 0.835 12 R HN 0.235 nan 8.270 nan 0.000 0.430 13 G N 1.228 110.035 108.800 0.012 0.000 2.450 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 13 G C 1.478 176.382 174.900 0.007 0.000 1.130 13 G CA 0.724 45.827 45.100 0.004 0.000 0.760 13 G HN 0.164 nan 8.290 nan 0.000 0.557 14 M N -0.191 119.423 119.600 0.022 0.000 2.202 14 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 14 M C 2.688 179.050 176.300 0.104 0.000 1.063 14 M CA 1.373 56.702 55.300 0.047 0.000 1.097 14 M CB -0.154 32.477 32.600 0.051 0.000 1.382 14 M HN 0.178 nan 8.290 nan 0.000 0.413 15 R N -0.520 120.039 120.500 0.099 0.000 2.173 15 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 15 R C 1.788 178.175 176.300 0.145 0.000 1.035 15 R CA 0.590 56.779 56.100 0.149 0.000 1.004 15 R CB -0.060 30.287 30.300 0.078 0.000 0.917 15 R HN 0.355 nan 8.270 nan 0.000 0.462 16 R N 0.353 120.891 120.500 0.064 0.000 2.313 16 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 16 R C 1.729 178.010 176.300 -0.031 0.000 0.958 16 R CA 0.165 56.280 56.100 0.026 0.000 1.047 16 R CB 0.170 30.475 30.300 0.008 0.000 0.955 16 R HN 0.037 nan 8.270 nan 0.000 0.481 17 S N 0.486 116.127 115.700 -0.097 0.000 2.365 17 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 17 S C 1.305 175.657 174.600 -0.414 0.000 1.039 17 S CA 1.182 59.196 58.200 -0.310 0.000 1.033 17 S CB -0.215 62.656 63.200 -0.548 0.000 0.887 17 S HN 0.505 nan 8.310 nan 0.000 0.447 18 H N 0.312 119.382 119.070 0.000 0.000 2.539 18 H HA 0.287 4.843 4.556 0.000 0.000 0.269 18 H C -0.615 174.713 175.328 0.000 0.000 0.980 18 H CA 0.182 56.230 56.048 0.000 0.000 1.152 18 H CB -0.002 29.761 29.762 0.000 0.000 1.407 18 H HN 0.290 nan 8.280 nan 0.000 0.564 19 D N 0.903 121.321 120.400 0.031 0.000 2.256 19 D HA 0.611 5.251 4.640 -0.000 0.000 0.240 19 D C -0.142 176.161 176.300 0.004 0.000 1.062 19 D CA -0.193 53.826 54.000 0.031 0.000 0.832 19 D CB 2.068 42.885 40.800 0.028 0.000 1.135 19 D HN 0.352 nan 8.370 nan 0.000 0.484 20 A N 1.516 124.341 122.820 0.008 0.000 2.519 20 A HA 0.411 4.731 4.320 -0.000 0.000 0.298 20 A C -1.879 175.709 177.584 0.005 0.000 0.963 20 A CA -0.786 51.251 52.037 -0.000 0.000 0.624 20 A CB 0.207 19.201 19.000 -0.010 0.000 1.356 20 A HN 0.391 nan 8.150 nan 0.000 0.441 21 L N 1.009 122.233 121.223 0.002 0.000 2.334 21 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 21 L C 0.340 177.213 176.870 0.004 0.000 1.036 21 L CA -0.750 54.093 54.840 0.004 0.000 0.807 21 L CB 1.974 44.035 42.059 0.003 0.000 1.231 21 L HN 0.780 nan 8.230 nan 0.000 0.438 22 T N 1.960 116.518 114.554 0.007 0.000 2.814 22 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 22 T C 0.314 175.018 174.700 0.008 0.000 0.956 22 T CA -0.464 61.640 62.100 0.008 0.000 1.123 22 T CB 0.958 69.832 68.868 0.010 0.000 0.902 22 T HN 0.640 nan 8.240 nan 0.000 0.528 23 A N 3.722 126.545 122.820 0.006 0.000 2.376 23 A HA 0.394 4.714 4.320 -0.000 0.000 0.298 23 A C 1.222 178.812 177.584 0.010 0.000 1.271 23 A CA -0.602 51.439 52.037 0.007 0.000 0.926 23 A CB -0.069 18.933 19.000 0.003 0.000 1.141 23 A HN 0.776 nan 8.150 nan 0.000 0.539 24 V N 2.022 121.945 119.914 0.014 0.000 3.235 24 V HA -0.050 4.070 4.120 -0.000 0.000 0.259 24 V C 0.948 177.056 176.094 0.023 0.000 1.133 24 V CA 1.409 63.722 62.300 0.021 0.000 1.128 24 V CB -1.262 30.579 31.823 0.030 0.000 0.757 24 V HN 1.019 nan 8.190 nan 0.000 0.469 25 T N 0.451 115.015 114.554 0.017 0.000 3.429 25 T HA -0.204 4.146 4.350 -0.000 0.000 0.417 25 T C 1.175 175.887 174.700 0.020 0.000 0.767 25 T CA 0.645 62.754 62.100 0.014 0.000 2.141 25 T CB -1.698 67.177 68.868 0.011 0.000 1.699 25 T HN 0.465 nan 8.240 nan 0.000 0.685 26 S N 0.245 115.957 115.700 0.021 0.000 2.368 26 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 26 S C 1.381 175.999 174.600 0.030 0.000 1.030 26 S CA 1.056 59.277 58.200 0.035 0.000 0.999 26 S CB -0.316 62.903 63.200 0.031 0.000 0.844 26 S HN 0.872 nan 8.310 nan 0.000 0.459 27 L N 1.454 122.675 121.223 -0.004 0.000 2.461 27 L HA 0.512 4.852 4.340 -0.000 0.000 0.272 27 L C -0.258 176.572 176.870 -0.066 0.000 1.197 27 L CA -0.395 54.414 54.840 -0.052 0.000 0.836 27 L CB 0.563 42.584 42.059 -0.064 0.000 1.105 27 L HN 0.199 nan 8.230 nan 0.000 0.477 28 S N 1.782 117.380 115.700 -0.171 0.000 2.587 28 S HA 0.753 5.223 4.470 -0.000 0.000 0.269 28 S C -0.736 173.673 174.600 -0.318 0.000 1.154 28 S CA -0.363 57.770 58.200 -0.113 0.000 0.824 28 S CB 1.426 64.652 63.200 0.043 0.000 1.118 28 S HN 1.237 nan 8.310 nan 0.000 0.462 29 V N -1.384 118.487 119.914 -0.072 0.000 2.709 29 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 29 V C -1.217 174.964 176.094 0.145 0.000 1.062 29 V CA -0.673 61.616 62.300 -0.018 0.000 0.901 29 V CB 1.634 33.438 31.823 -0.031 0.000 1.003 29 V HN 0.958 nan 8.190 nan 0.000 0.425 30 D N 2.467 123.002 120.400 0.225 0.000 2.384 30 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 30 D C -0.318 176.018 176.300 0.061 0.000 1.029 30 D CA -0.623 53.437 54.000 0.099 0.000 0.990 30 D CB 2.492 43.308 40.800 0.026 0.000 1.175 30 D HN 0.535 nan 8.370 nan 0.000 0.532 31 K N -0.426 119.984 120.400 0.018 0.000 2.410 31 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 31 K C 1.199 177.789 176.600 -0.017 0.000 1.023 31 K CA 0.283 56.572 56.287 0.003 0.000 1.149 31 K CB 0.185 32.681 32.500 -0.007 0.000 0.859 31 K HN 0.429 nan 8.250 nan 0.000 0.514 32 T N -5.217 109.319 114.554 -0.029 0.000 2.966 32 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 32 T C 0.336 174.977 174.700 -0.099 0.000 0.961 32 T CA -0.432 61.614 62.100 -0.090 0.000 0.915 32 T CB 0.465 69.269 68.868 -0.107 0.000 1.186 32 T HN -0.079 nan 8.240 nan 0.000 0.505 33 S N 0.230 115.941 115.700 0.019 0.000 2.614 33 S HA 0.534 5.004 4.470 -0.000 0.000 0.259 33 S C 0.804 175.532 174.600 0.214 0.000 1.118 33 S CA -0.152 58.129 58.200 0.135 0.000 1.065 33 S CB 0.728 64.063 63.200 0.225 0.000 1.121 33 S HN 0.467 nan 8.310 nan 0.000 0.458 34 G N 2.642 111.523 108.800 0.135 0.000 2.882 34 G HA2 0.100 4.059 3.960 -0.000 0.000 0.206 34 G HA3 0.100 4.059 3.960 -0.000 0.000 0.206 34 G C 0.372 175.309 174.900 0.063 0.000 1.155 34 G CA 0.030 45.181 45.100 0.085 0.000 0.800 34 G HN 0.696 nan 8.290 nan 0.000 0.524 35 E N 0.257 120.551 120.200 0.158 0.000 2.410 35 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 35 E C -0.014 176.454 176.600 -0.221 0.000 1.194 35 E CA 0.023 56.479 56.400 0.093 0.000 0.955 35 E CB 0.506 30.351 29.700 0.241 0.000 0.988 35 E HN -0.107 nan 8.360 nan 0.000 0.461 36 K N 2.889 123.192 120.400 -0.162 0.000 2.290 36 K HA 0.166 4.486 4.320 -0.000 0.000 0.250 36 K C -0.493 175.999 176.600 -0.181 0.000 1.092 36 K CA -0.101 56.040 56.287 -0.243 0.000 1.006 36 K CB -0.041 32.392 32.500 -0.111 0.000 1.549 36 K HN 0.563 nan 8.250 nan 0.000 0.436 37 H N 0.213 119.285 119.070 0.004 0.000 2.907 37 H HA 0.419 4.975 4.556 -0.000 0.000 0.361 37 H C -0.831 174.502 175.328 0.009 0.000 1.194 37 H CA -1.277 54.773 56.048 0.004 0.000 1.152 37 H CB 1.518 31.280 29.762 -0.001 0.000 1.867 37 H HN 0.104 nan 8.280 nan 0.000 0.561 38 L N 2.465 123.822 121.223 0.223 0.000 2.305 38 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 38 L C 0.569 177.558 176.870 0.197 0.000 1.085 38 L CA -0.354 54.598 54.840 0.187 0.000 0.813 38 L CB 0.699 42.855 42.059 0.162 0.000 1.157 38 L HN 0.763 nan 8.230 nan 0.000 0.436 39 R N 2.634 123.241 120.500 0.178 0.000 2.694 39 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 39 R C -0.407 175.884 176.300 -0.014 0.000 1.061 39 R CA -0.052 56.084 56.100 0.060 0.000 1.133 39 R CB -0.115 30.278 30.300 0.155 0.000 1.020 39 R HN 0.843 nan 8.270 nan 0.000 0.475 40 H N -1.471 117.308 119.070 -0.486 0.000 2.903 40 H HA -0.174 4.382 4.556 -0.000 0.000 0.285 40 H C -0.997 173.695 175.328 -1.059 0.000 1.231 40 H CA 1.671 57.320 56.048 -0.665 0.000 1.135 40 H CB -1.923 27.614 29.762 -0.376 0.000 1.328 40 H HN 0.925 nan 8.280 nan 0.000 0.388 41 H N -2.491 116.301 119.070 -0.463 0.000 3.150 41 H HA 0.445 5.001 4.556 -0.000 0.000 0.270 41 H C -0.204 175.040 175.328 -0.140 0.000 1.573 41 H CA -0.565 55.432 56.048 -0.085 0.000 1.195 41 H CB 0.752 30.527 29.762 0.020 0.000 1.874 41 H HN 0.081 nan 8.280 nan 0.000 0.691 42 I N 1.650 122.313 120.570 0.155 0.000 2.720 42 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 42 I C 1.068 177.186 176.117 0.002 0.000 1.090 42 I CA 0.187 61.530 61.300 0.070 0.000 1.384 42 I CB 1.099 39.143 38.000 0.074 0.000 1.420 42 I HN 0.882 nan 8.210 nan 0.000 0.575 43 T N 2.750 117.280 114.554 -0.039 0.000 3.081 43 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 43 T C 0.828 175.529 174.700 0.002 0.000 1.100 43 T CA 0.280 62.377 62.100 -0.005 0.000 1.038 43 T CB 0.353 69.214 68.868 -0.011 0.000 0.962 43 T HN 1.178 nan 8.240 nan 0.000 0.516 44 A N 0.566 123.359 122.820 -0.046 0.000 3.462 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.231 44 A C 0.724 178.240 177.584 -0.114 0.000 1.281 44 A CA 0.825 52.830 52.037 -0.054 0.000 1.268 44 A CB -2.119 16.870 19.000 -0.017 0.000 1.111 44 A HN 0.559 nan 8.150 nan 0.000 0.881 45 D N -2.565 117.695 120.400 -0.233 0.000 2.615 45 D HA 0.432 5.072 4.640 -0.000 0.000 0.274 45 D C 1.223 177.164 176.300 -0.599 0.000 1.512 45 D CA 1.815 55.591 54.000 -0.373 0.000 0.803 45 D CB 0.150 40.707 40.800 -0.404 0.000 1.182 45 D HN 1.587 nan 8.370 nan 0.000 0.473 46 G N -0.163 108.419 108.800 -0.364 0.000 2.232 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 46 G C 0.247 175.136 174.900 -0.019 0.000 0.996 46 G CA 0.020 45.012 45.100 -0.181 0.000 0.626 46 G HN 0.377 nan 8.290 nan 0.000 0.509 47 Y N -1.459 118.856 120.300 0.025 0.000 2.281 47 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 47 Y C 1.261 177.185 175.900 0.041 0.000 1.304 47 Y CA 0.086 58.198 58.100 0.020 0.000 1.465 47 Y CB 0.531 38.976 38.460 -0.025 0.000 1.350 47 Y HN 0.094 nan 8.280 nan 0.000 0.575 48 Y N 0.214 120.575 120.300 0.102 0.000 2.450 48 Y HA 0.169 4.719 4.550 -0.000 0.000 0.279 48 Y C 0.575 176.423 175.900 -0.087 0.000 1.106 48 Y CA -0.183 57.899 58.100 -0.030 0.000 1.143 48 Y CB 0.746 39.193 38.460 -0.022 0.000 1.328 48 Y HN 0.599 nan 8.280 nan 0.000 0.553 49 R N -0.608 119.965 120.500 0.121 0.000 2.476 49 R HA 0.472 4.812 4.340 -0.000 0.000 0.299 49 R C 0.350 176.623 176.300 -0.046 0.000 0.699 49 R CA 0.168 56.284 56.100 0.026 0.000 0.932 49 R CB -0.084 30.269 30.300 0.089 0.000 1.512 49 R HN 0.343 nan 8.270 nan 0.000 0.557 50 G N 1.686 110.428 108.800 -0.096 0.000 2.710 50 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.668 50 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.668 50 G C -1.153 173.714 174.900 -0.055 0.000 1.320 50 G CA -0.502 44.403 45.100 -0.326 0.000 0.860 50 G HN 0.529 nan 8.290 nan 0.000 0.538 51 R N -1.599 118.861 120.500 -0.067 0.000 1.688 51 R HA -0.061 4.279 4.340 -0.000 0.000 0.399 51 R C 0.019 176.505 176.300 0.310 0.000 1.219 51 R CA 0.966 57.131 56.100 0.109 0.000 0.891 51 R CB -1.012 29.319 30.300 0.051 0.000 2.839 51 R HN 0.970 nan 8.270 nan 0.000 0.493 52 K N 2.091 122.701 120.400 0.349 0.000 2.412 52 K HA 0.227 4.547 4.320 -0.000 0.000 0.284 52 K C 1.249 177.924 176.600 0.125 0.000 1.046 52 K CA 0.281 56.719 56.287 0.251 0.000 0.999 52 K CB 0.680 33.293 32.500 0.188 0.000 0.941 52 K HN 0.468 nan 8.250 nan 0.000 0.474 53 V N 3.033 122.998 119.914 0.084 0.000 3.590 53 V HA 0.271 4.391 4.120 -0.000 0.000 0.265 53 V C 0.660 176.771 176.094 0.028 0.000 1.239 53 V CA -0.031 62.300 62.300 0.053 0.000 1.117 53 V CB -0.264 31.593 31.823 0.057 0.000 0.818 53 V HN 0.653 nan 8.190 nan 0.000 0.451 54 I N 0.582 121.157 120.570 0.008 0.000 2.498 54 I HA 0.736 4.906 4.170 -0.000 0.000 0.301 54 I C 0.619 176.733 176.117 -0.006 0.000 0.984 54 I CA -0.044 61.252 61.300 -0.007 0.000 1.204 54 I CB 2.010 39.992 38.000 -0.030 0.000 1.362 54 I HN 0.116 nan 8.210 nan 0.000 0.471 55 A N 6.094 128.911 122.820 -0.004 0.000 2.631 55 A HA 0.356 4.676 4.320 -0.000 0.000 0.258 55 A C -0.023 177.559 177.584 -0.003 0.000 1.027 55 A CA -0.355 51.682 52.037 -0.000 0.000 1.015 55 A CB 0.144 19.147 19.000 0.005 0.000 1.206 55 A HN 0.632 nan 8.150 nan 0.000 0.556 56 K N 0.000 120.395 120.400 -0.008 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 56 K CB 0.000 32.496 32.500 -0.006 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000