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 3ofc_1_0 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 3.634 123.549 119.914 0.002 0.000 3.048 2 V HA 0.614 4.734 4.120 -0.000 0.000 0.303 2 V C -0.264 175.831 176.094 0.002 0.000 1.214 2 V CA -0.231 62.070 62.300 0.002 0.000 0.984 2 V CB 2.121 33.945 31.823 0.002 0.000 1.054 2 V HN 1.642 nan 8.190 nan 0.000 0.430 3 Q N 4.148 123.949 119.800 0.002 0.000 2.431 3 Q HA -0.047 4.293 4.340 -0.000 0.000 0.349 3 Q C 0.286 176.287 176.000 0.002 0.000 1.119 3 Q CA 0.837 56.641 55.803 0.002 0.000 1.065 3 Q CB 0.536 29.275 28.738 0.002 0.000 1.149 3 Q HN 0.788 nan 8.270 nan 0.000 0.403 4 Q N 1.781 121.582 119.800 0.002 0.000 2.204 4 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 4 Q C -0.382 175.619 176.000 0.001 0.000 0.946 4 Q CA 0.980 56.784 55.803 0.002 0.000 0.859 4 Q CB 0.484 29.223 28.738 0.002 0.000 0.946 4 Q HN 0.754 nan 8.270 nan 0.000 0.474 5 N N 0.368 119.069 118.700 0.002 0.000 2.272 5 N HA 0.166 4.906 4.740 -0.000 0.000 0.305 5 N C -1.307 174.204 175.510 0.002 0.000 1.103 5 N CA -0.678 52.373 53.050 0.002 0.000 0.791 5 N CB 1.518 40.006 38.487 0.001 0.000 1.356 5 N HN -0.101 nan 8.380 nan 0.000 0.486 6 K N 1.537 121.938 120.400 0.002 0.000 2.436 6 K HA 0.148 4.468 4.320 -0.000 0.000 0.282 6 K C -2.162 174.439 176.600 0.002 0.000 1.044 6 K CA -0.903 55.385 56.287 0.002 0.000 1.028 6 K CB 0.044 32.545 32.500 0.001 0.000 0.919 6 K HN 0.358 nan 8.250 nan 0.000 0.474 7 P HA 0.027 nan 4.420 nan 0.000 0.272 7 P C -0.818 176.483 177.300 0.002 0.000 1.223 7 P CA -0.408 62.693 63.100 0.002 0.000 0.784 7 P CB 0.822 32.524 31.700 0.003 0.000 0.923 8 T N -0.855 113.700 114.554 0.001 0.000 2.898 8 T HA 0.086 4.436 4.350 -0.000 0.000 0.301 8 T C 1.333 176.033 174.700 0.000 0.000 1.049 8 T CA -0.709 61.391 62.100 0.000 0.000 1.095 8 T CB 0.708 69.576 68.868 0.000 0.000 0.976 8 T HN 0.475 nan 8.240 nan 0.000 0.539 9 R N 1.282 121.782 120.500 -0.001 0.000 2.200 9 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 9 R C 1.916 178.215 176.300 -0.003 0.000 1.127 9 R CA 1.966 58.065 56.100 -0.001 0.000 0.989 9 R CB -1.154 29.145 30.300 -0.002 0.000 0.869 9 R HN 0.654 nan 8.270 nan 0.000 0.459 10 S N 0.285 115.984 115.700 -0.003 0.000 2.414 10 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 10 S C 1.794 176.392 174.600 -0.004 0.000 1.022 10 S CA 0.962 59.160 58.200 -0.004 0.000 0.958 10 S CB -0.041 63.157 63.200 -0.004 0.000 0.797 10 S HN 0.336 nan 8.310 nan 0.000 0.493 11 K N 1.904 122.304 120.400 -0.001 0.000 2.116 11 K HA 0.171 4.491 4.320 -0.000 0.000 0.203 11 K C 2.162 178.764 176.600 0.003 0.000 1.052 11 K CA 0.886 57.174 56.287 0.002 0.000 0.952 11 K CB -0.532 31.970 32.500 0.004 0.000 0.729 11 K HN 0.356 nan 8.250 nan 0.000 0.446 12 R N -0.258 120.243 120.500 0.002 0.000 2.122 12 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 12 R C 2.129 178.428 176.300 -0.000 0.000 1.129 12 R CA 2.280 58.382 56.100 0.003 0.000 0.925 12 R CB -1.132 29.169 30.300 0.001 0.000 0.850 12 R HN 0.370 nan 8.270 nan 0.000 0.431 13 G N 0.839 109.636 108.800 -0.005 0.000 2.574 13 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 13 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 13 G C 1.503 176.392 174.900 -0.019 0.000 1.173 13 G CA 1.556 46.649 45.100 -0.013 0.000 0.772 13 G HN 0.339 nan 8.290 nan 0.000 0.585 14 M N -0.383 119.209 119.600 -0.014 0.000 2.117 14 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 14 M C 2.625 178.925 176.300 -0.000 0.000 1.065 14 M CA 1.564 56.855 55.300 -0.015 0.000 1.114 14 M CB -0.411 32.187 32.600 -0.004 0.000 1.361 14 M HN 0.216 nan 8.290 nan 0.000 0.408 15 R N 0.725 121.234 120.500 0.015 0.000 2.120 15 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 15 R C 1.843 178.172 176.300 0.048 0.000 1.123 15 R CA 1.425 57.548 56.100 0.038 0.000 0.975 15 R CB 0.016 30.332 30.300 0.027 0.000 0.866 15 R HN 0.284 nan 8.270 nan 0.000 0.446 16 R N -0.220 120.289 120.500 0.015 0.000 2.313 16 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 16 R C 2.001 178.284 176.300 -0.029 0.000 0.958 16 R CA 0.656 56.762 56.100 0.011 0.000 1.047 16 R CB 0.202 30.503 30.300 0.000 0.000 0.955 16 R HN 0.225 nan 8.270 nan 0.000 0.481 17 S N 0.311 115.952 115.700 -0.098 0.000 2.440 17 S HA -0.188 4.282 4.470 -0.000 0.000 0.240 17 S C 1.190 175.553 174.600 -0.394 0.000 1.014 17 S CA 1.050 59.087 58.200 -0.271 0.000 0.980 17 S CB -0.170 62.815 63.200 -0.360 0.000 0.775 17 S HN 0.471 nan 8.310 nan 0.000 0.499 18 H N -0.590 118.480 119.070 -0.001 0.000 2.652 18 H HA 0.268 4.824 4.556 -0.000 0.000 0.274 18 H C 0.474 175.802 175.328 -0.001 0.000 1.021 18 H CA 0.126 56.174 56.048 -0.001 0.000 1.187 18 H CB -0.030 29.732 29.762 -0.000 0.000 1.505 18 H HN 0.403 nan 8.280 nan 0.000 0.530 19 D N 1.609 122.057 120.400 0.080 0.000 2.392 19 D HA 0.026 4.666 4.640 -0.000 0.000 0.228 19 D C 0.978 177.298 176.300 0.033 0.000 1.003 19 D CA 0.163 54.195 54.000 0.053 0.000 0.917 19 D CB 0.118 40.937 40.800 0.032 0.000 0.890 19 D HN 0.319 nan 8.370 nan 0.000 0.532 20 A N 0.084 122.921 122.820 0.027 0.000 2.316 20 A HA 0.484 4.804 4.320 -0.000 0.000 0.284 20 A C 0.185 177.780 177.584 0.018 0.000 1.115 20 A CA -0.492 51.553 52.037 0.014 0.000 0.812 20 A CB 0.468 19.470 19.000 0.003 0.000 1.064 20 A HN 0.109 nan 8.150 nan 0.000 0.489 21 L N 0.573 121.802 121.223 0.010 0.000 2.475 21 L HA 0.388 4.728 4.340 -0.000 0.000 0.253 21 L C 0.860 177.734 176.870 0.006 0.000 1.198 21 L CA -0.059 54.786 54.840 0.008 0.000 0.814 21 L CB 0.563 42.624 42.059 0.003 0.000 1.134 21 L HN 0.630 nan 8.230 nan 0.000 0.478 22 T N 0.795 115.352 114.554 0.004 0.000 2.829 22 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 22 T C -0.028 174.670 174.700 -0.004 0.000 0.990 22 T CA -0.521 61.580 62.100 0.002 0.000 1.028 22 T CB 1.421 70.291 68.868 0.003 0.000 0.951 22 T HN 0.680 nan 8.240 nan 0.000 0.460 23 A N 2.963 125.780 122.820 -0.006 0.000 2.386 23 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 23 A C 1.496 179.071 177.584 -0.015 0.000 1.082 23 A CA -0.482 51.548 52.037 -0.011 0.000 0.789 23 A CB 0.155 19.149 19.000 -0.011 0.000 1.025 23 A HN 0.732 nan 8.150 nan 0.000 0.490 24 V N 1.318 121.219 119.914 -0.021 0.000 2.255 24 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 24 V C 2.217 178.294 176.094 -0.029 0.000 1.038 24 V CA 2.713 64.996 62.300 -0.029 0.000 1.008 24 V CB -1.906 29.893 31.823 -0.041 0.000 0.645 24 V HN 1.869 nan 8.190 nan 0.000 0.449 25 T N -3.425 111.111 114.554 -0.031 0.000 10.222 25 T HA -0.381 3.969 4.350 -0.000 0.000 0.382 25 T C 1.102 175.777 174.700 -0.040 0.000 1.698 25 T CA 1.786 63.868 62.100 -0.030 0.000 2.662 25 T CB -2.033 66.823 68.868 -0.020 0.000 2.712 25 T HN 0.456 nan 8.240 nan 0.000 1.066 26 S N 1.358 117.029 115.700 -0.049 0.000 2.582 26 S HA 0.586 5.056 4.470 -0.000 0.000 0.234 26 S C 0.768 175.307 174.600 -0.102 0.000 0.961 26 S CA -0.256 57.909 58.200 -0.058 0.000 0.953 26 S CB -0.505 62.673 63.200 -0.036 0.000 0.800 26 S HN 0.782 nan 8.310 nan 0.000 0.471 27 L N 0.581 121.734 121.223 -0.117 0.000 2.439 27 L HA 0.801 5.141 4.340 -0.000 0.000 0.259 27 L C -0.152 176.595 176.870 -0.204 0.000 1.129 27 L CA -0.623 54.104 54.840 -0.188 0.000 0.803 27 L CB 1.069 43.038 42.059 -0.150 0.000 1.161 27 L HN 0.152 nan 8.230 nan 0.000 0.462 28 S N -0.192 115.309 115.700 -0.332 0.000 2.638 28 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 28 S C -0.658 173.865 174.600 -0.129 0.000 1.157 28 S CA -0.877 57.194 58.200 -0.215 0.000 0.826 28 S CB 1.604 64.692 63.200 -0.186 0.000 1.139 28 S HN 0.522 nan 8.310 nan 0.000 0.474 29 V N 1.396 121.312 119.914 0.004 0.000 2.644 29 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 29 V C 0.046 176.242 176.094 0.170 0.000 1.053 29 V CA -0.457 61.894 62.300 0.085 0.000 0.987 29 V CB 1.330 33.174 31.823 0.035 0.000 1.006 29 V HN 1.018 nan 8.190 nan 0.000 0.472 30 D N 2.421 122.933 120.400 0.187 0.000 2.351 30 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 30 D C 1.318 177.631 176.300 0.020 0.000 1.137 30 D CA -0.218 53.844 54.000 0.104 0.000 0.879 30 D CB 1.077 41.883 40.800 0.011 0.000 1.181 30 D HN 0.632 nan 8.370 nan 0.000 0.448 31 K N 1.343 121.751 120.400 0.014 0.000 2.074 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 31 K C 1.302 177.871 176.600 -0.051 0.000 1.048 31 K CA 1.517 57.797 56.287 -0.013 0.000 0.926 31 K CB -0.409 32.086 32.500 -0.009 0.000 0.713 31 K HN 0.330 nan 8.250 nan 0.000 0.444 32 T N 0.341 114.843 114.554 -0.087 0.000 2.976 32 T HA -0.012 4.338 4.350 -0.000 0.000 0.257 32 T C 1.115 175.650 174.700 -0.275 0.000 1.051 32 T CA 0.690 62.704 62.100 -0.143 0.000 1.141 32 T CB 0.125 68.929 68.868 -0.107 0.000 0.881 32 T HN 0.513 nan 8.240 nan 0.000 0.461 33 S N -0.120 115.347 115.700 -0.388 0.000 2.726 33 S HA 0.711 5.181 4.470 -0.000 0.000 0.308 33 S C 1.382 175.865 174.600 -0.195 0.000 1.115 33 S CA -0.311 57.631 58.200 -0.430 0.000 0.965 33 S CB 1.352 64.061 63.200 -0.818 0.000 1.145 33 S HN 0.179 nan 8.310 nan 0.000 0.532 34 G N 0.327 109.046 108.800 -0.134 0.000 2.942 34 G HA2 0.066 4.026 3.960 -0.000 0.000 0.199 34 G HA3 0.066 4.026 3.960 -0.000 0.000 0.199 34 G C -0.310 174.576 174.900 -0.024 0.000 1.440 34 G CA 0.740 45.806 45.100 -0.057 0.000 0.815 34 G HN 1.012 nan 8.290 nan 0.000 0.675 35 E N 0.168 120.372 120.200 0.006 0.000 5.191 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.242 35 E C -0.007 176.665 176.600 0.121 0.000 1.756 35 E CA 0.762 57.197 56.400 0.058 0.000 1.170 35 E CB -0.478 29.253 29.700 0.051 0.000 0.962 35 E HN 0.573 nan 8.360 nan 0.000 0.326 36 K N 1.234 121.697 120.400 0.104 0.000 2.118 36 K HA 0.483 4.803 4.320 -0.000 0.000 0.240 36 K C 0.342 177.068 176.600 0.209 0.000 1.035 36 K CA -0.067 56.284 56.287 0.106 0.000 0.899 36 K CB 0.526 33.040 32.500 0.024 0.000 1.085 36 K HN 0.719 nan 8.250 nan 0.000 0.498 37 H N -2.578 116.505 119.070 0.021 0.000 2.961 37 H HA 0.226 4.782 4.556 -0.000 0.000 0.278 37 H C -1.546 173.785 175.328 0.005 0.000 1.338 37 H CA -0.977 55.087 56.048 0.027 0.000 1.373 37 H CB -0.122 29.686 29.762 0.075 0.000 1.915 37 H HN 0.259 nan 8.280 nan 0.000 0.500 38 L N 1.695 122.896 121.223 -0.038 0.000 2.439 38 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 38 L C 1.185 178.045 176.870 -0.018 0.000 1.179 38 L CA -0.498 54.259 54.840 -0.138 0.000 0.828 38 L CB 0.390 42.267 42.059 -0.304 0.000 1.106 38 L HN 0.646 nan 8.230 nan 0.000 0.467 39 R N 1.402 121.855 120.500 -0.079 0.000 2.537 39 R HA -0.099 4.241 4.340 -0.000 0.000 0.281 39 R C 0.017 176.420 176.300 0.172 0.000 0.988 39 R CA 0.421 56.486 56.100 -0.059 0.000 1.077 39 R CB -0.213 30.000 30.300 -0.144 0.000 0.932 39 R HN 0.765 nan 8.270 nan 0.000 0.409 40 H N -0.604 118.671 119.070 0.341 0.000 2.992 40 H HA -0.207 4.349 4.556 -0.000 0.000 0.266 40 H C -0.961 174.330 175.328 -0.062 0.000 1.200 40 H CA 1.055 57.239 56.048 0.227 0.000 1.135 40 H CB -1.676 28.190 29.762 0.174 0.000 1.282 40 H HN 0.670 nan 8.280 nan 0.000 0.351 41 H N -0.813 118.235 119.070 -0.035 0.000 2.622 41 H HA 0.367 4.923 4.556 -0.000 0.000 0.363 41 H C 0.149 175.296 175.328 -0.301 0.000 1.151 41 H CA -0.993 54.959 56.048 -0.160 0.000 1.184 41 H CB 0.753 30.529 29.762 0.023 0.000 1.643 41 H HN 0.014 nan 8.280 nan 0.000 0.531 42 I N 2.102 122.522 120.570 -0.251 0.000 2.775 42 I HA -0.060 4.110 4.170 -0.000 0.000 0.290 42 I C 1.282 177.400 176.117 0.002 0.000 1.203 42 I CA 0.213 61.424 61.300 -0.147 0.000 1.433 42 I CB -0.151 37.782 38.000 -0.112 0.000 1.354 42 I HN 0.700 nan 8.210 nan 0.000 0.579 43 T N 2.782 117.344 114.554 0.015 0.000 2.882 43 T HA 0.474 4.823 4.350 -0.000 0.000 0.287 43 T C 1.297 176.054 174.700 0.095 0.000 1.014 43 T CA -0.189 61.962 62.100 0.085 0.000 1.049 43 T CB 1.152 70.084 68.868 0.106 0.000 1.001 43 T HN 0.631 nan 8.240 nan 0.000 0.525 44 A N 1.507 124.387 122.820 0.099 0.000 1.948 44 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 44 A C 1.852 179.480 177.584 0.073 0.000 1.177 44 A CA 1.928 54.010 52.037 0.075 0.000 0.636 44 A CB -0.950 18.091 19.000 0.068 0.000 0.815 44 A HN 0.888 nan 8.150 nan 0.000 0.449 45 D N -2.042 118.429 120.400 0.119 0.000 2.349 45 D HA 0.315 4.955 4.640 -0.000 0.000 0.215 45 D C 1.202 177.525 176.300 0.039 0.000 1.016 45 D CA 1.224 55.299 54.000 0.126 0.000 0.870 45 D CB 0.216 41.160 40.800 0.240 0.000 0.917 45 D HN 0.628 nan 8.370 nan 0.000 0.524 46 G N -0.337 108.480 108.800 0.028 0.000 2.141 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.164 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.164 46 G C -0.337 174.435 174.900 -0.214 0.000 1.009 46 G CA -0.653 44.384 45.100 -0.104 0.000 0.677 46 G HN 0.213 nan 8.290 nan 0.000 0.508 47 Y N -0.507 119.798 120.300 0.008 0.000 2.403 47 Y HA 0.690 5.240 4.550 -0.000 0.000 0.323 47 Y C 0.276 176.213 175.900 0.062 0.000 1.226 47 Y CA -0.723 57.388 58.100 0.017 0.000 1.235 47 Y CB 1.437 39.893 38.460 -0.006 0.000 1.248 47 Y HN 0.252 nan 8.280 nan 0.000 0.489 48 Y N 2.347 122.671 120.300 0.040 0.000 2.278 48 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 48 Y C -0.610 175.286 175.900 -0.007 0.000 1.166 48 Y CA -1.273 56.799 58.100 -0.047 0.000 1.211 48 Y CB 0.500 38.935 38.460 -0.042 0.000 1.167 48 Y HN 0.770 nan 8.280 nan 0.000 0.434 49 R N 3.821 124.221 120.500 -0.167 0.000 3.223 49 R HA -0.186 4.154 4.340 -0.000 0.000 0.262 49 R C 0.607 176.857 176.300 -0.083 0.000 1.052 49 R CA 0.846 56.812 56.100 -0.224 0.000 0.700 49 R CB -1.798 28.213 30.300 -0.480 0.000 1.217 49 R HN 1.353 nan 8.270 nan 0.000 0.408 50 G N 0.622 109.425 108.800 0.006 0.000 2.552 50 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.265 50 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.265 50 G C -0.204 174.790 174.900 0.156 0.000 1.234 50 G CA 0.464 45.604 45.100 0.067 0.000 0.944 50 G HN 0.710 nan 8.290 nan 0.000 0.568 51 R N -1.272 119.317 120.500 0.147 0.000 2.002 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.346 51 R C 0.249 176.593 176.300 0.073 0.000 1.193 51 R CA 1.129 57.287 56.100 0.096 0.000 1.111 51 R CB -0.464 29.848 30.300 0.020 0.000 3.159 51 R HN 0.950 nan 8.270 nan 0.000 0.494 52 K N 4.577 124.950 120.400 -0.045 0.000 2.095 52 K HA 0.119 4.439 4.320 -0.000 0.000 0.258 52 K C 0.614 177.068 176.600 -0.244 0.000 1.120 52 K CA 0.015 56.015 56.287 -0.479 0.000 1.026 52 K CB -0.001 32.117 32.500 -0.636 0.000 1.256 52 K HN 0.374 nan 8.250 nan 0.000 0.360 53 V N 1.263 121.087 119.914 -0.150 0.000 3.816 53 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 53 V C 0.552 176.575 176.094 -0.119 0.000 1.027 53 V CA -0.796 61.457 62.300 -0.079 0.000 1.032 53 V CB -0.079 31.745 31.823 0.001 0.000 1.226 53 V HN 0.657 nan 8.190 nan 0.000 0.448 54 I N 0.078 120.604 120.570 -0.074 0.000 3.539 54 I HA -0.269 3.901 4.170 -0.000 0.000 0.126 54 I C 1.517 177.572 176.117 -0.102 0.000 0.980 54 I CA 1.043 62.297 61.300 -0.075 0.000 2.747 54 I CB -1.915 36.045 38.000 -0.067 0.000 1.156 54 I HN 1.113 nan 8.210 nan 0.000 0.344 55 A N 6.883 129.656 122.820 -0.078 0.000 1.908 55 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 55 A C 1.436 178.979 177.584 -0.068 0.000 1.181 55 A CA 1.508 53.499 52.037 -0.077 0.000 0.627 55 A CB 0.034 19.005 19.000 -0.049 0.000 0.818 55 A HN 0.714 nan 8.150 nan 0.000 0.445 56 K N 0.000 120.371 120.400 -0.049 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.268 56.287 -0.031 0.000 0.000 56 K CB 0.000 32.487 32.500 -0.021 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000