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 3oas_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N -1.017 118.896 119.914 -0.002 0.000 3.105 2 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 2 V C -0.648 175.445 176.094 -0.002 0.000 1.287 2 V CA -0.472 61.827 62.300 -0.002 0.000 1.066 2 V CB 0.952 32.774 31.823 -0.002 0.000 1.105 2 V HN 0.849 nan 8.190 nan 0.000 0.462 3 Q N 0.644 120.443 119.800 -0.002 0.000 2.263 3 Q HA 0.137 4.477 4.340 -0.000 0.000 0.289 3 Q C 0.350 176.349 176.000 -0.001 0.000 1.061 3 Q CA 0.617 56.419 55.803 -0.002 0.000 0.927 3 Q CB 0.257 28.994 28.738 -0.001 0.000 1.154 3 Q HN 0.817 nan 8.270 nan 0.000 0.378 4 Q N 2.707 122.506 119.800 -0.001 0.000 2.246 4 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 4 Q C -0.962 175.038 176.000 -0.001 0.000 0.883 4 Q CA 0.073 55.876 55.803 -0.001 0.000 0.952 4 Q CB 0.399 29.137 28.738 -0.001 0.000 1.078 4 Q HN 0.824 nan 8.270 nan 0.000 0.493 5 N N 0.148 118.848 118.700 -0.001 0.000 2.521 5 N HA 0.086 4.826 4.740 -0.000 0.000 0.269 5 N C -1.806 173.704 175.510 -0.000 0.000 1.079 5 N CA -0.537 52.513 53.050 -0.000 0.000 0.980 5 N CB 1.386 39.873 38.487 -0.000 0.000 1.667 5 N HN -0.025 nan 8.380 nan 0.000 0.498 6 K N 3.322 123.722 120.400 0.000 0.000 2.451 6 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 6 K C -2.087 174.513 176.600 0.001 0.000 1.020 6 K CA -0.842 55.446 56.287 0.000 0.000 1.008 6 K CB 0.379 32.879 32.500 0.001 0.000 0.917 6 K HN 0.298 nan 8.250 nan 0.000 0.478 7 P HA -0.014 nan 4.420 nan 0.000 0.272 7 P C -0.557 176.745 177.300 0.002 0.000 1.248 7 P CA -0.322 62.779 63.100 0.001 0.000 0.799 7 P CB 0.477 32.177 31.700 0.001 0.000 0.997 8 T N -2.899 111.656 114.554 0.002 0.000 2.876 8 T HA 0.385 4.735 4.350 -0.000 0.000 0.277 8 T C 1.038 175.740 174.700 0.004 0.000 0.997 8 T CA -0.672 61.430 62.100 0.003 0.000 0.966 8 T CB 1.000 69.870 68.868 0.003 0.000 1.312 8 T HN 0.472 nan 8.240 nan 0.000 0.598 9 R N -0.279 120.223 120.500 0.004 0.000 2.223 9 R HA 0.221 4.561 4.340 -0.000 0.000 0.198 9 R C 2.298 178.601 176.300 0.006 0.000 0.984 9 R CA 0.767 56.870 56.100 0.005 0.000 1.018 9 R CB -0.596 29.706 30.300 0.004 0.000 0.945 9 R HN 0.500 nan 8.270 nan 0.000 0.479 10 S N 1.083 116.786 115.700 0.006 0.000 2.371 10 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 10 S C 1.897 176.502 174.600 0.009 0.000 1.029 10 S CA 1.220 59.425 58.200 0.007 0.000 0.978 10 S CB -0.011 63.193 63.200 0.006 0.000 0.833 10 S HN 0.265 nan 8.310 nan 0.000 0.466 11 K N 1.922 122.326 120.400 0.007 0.000 2.148 11 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 11 K C 2.259 178.864 176.600 0.009 0.000 1.050 11 K CA 1.126 57.417 56.287 0.008 0.000 0.942 11 K CB -0.533 31.970 32.500 0.005 0.000 0.724 11 K HN 0.394 nan 8.250 nan 0.000 0.446 12 R N -0.355 120.150 120.500 0.008 0.000 2.105 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 12 R C 2.001 178.309 176.300 0.013 0.000 1.135 12 R CA 1.762 57.867 56.100 0.009 0.000 0.967 12 R CB -0.699 29.605 30.300 0.007 0.000 0.861 12 R HN 0.337 nan 8.270 nan 0.000 0.442 13 G N 1.131 109.939 108.800 0.013 0.000 2.484 13 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 13 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 13 G C 1.490 176.406 174.900 0.026 0.000 1.219 13 G CA 1.020 46.131 45.100 0.017 0.000 0.791 13 G HN 0.254 nan 8.290 nan 0.000 0.550 14 M N 0.024 119.639 119.600 0.025 0.000 2.108 14 M HA -0.144 4.336 4.480 -0.000 0.000 0.257 14 M C 2.560 178.886 176.300 0.043 0.000 1.071 14 M CA 1.796 57.117 55.300 0.035 0.000 1.093 14 M CB -0.284 32.331 32.600 0.025 0.000 1.345 14 M HN 0.232 nan 8.290 nan 0.000 0.403 15 R N 0.352 120.867 120.500 0.025 0.000 2.237 15 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 15 R C 1.711 178.028 176.300 0.029 0.000 1.080 15 R CA 1.160 57.269 56.100 0.015 0.000 0.995 15 R CB 0.095 30.398 30.300 0.004 0.000 0.875 15 R HN 0.364 nan 8.270 nan 0.000 0.462 16 R N -0.513 120.011 120.500 0.041 0.000 2.282 16 R HA 0.049 4.389 4.340 -0.000 0.000 0.195 16 R C 2.222 178.568 176.300 0.076 0.000 0.909 16 R CA 0.706 56.835 56.100 0.048 0.000 1.039 16 R CB 0.262 30.580 30.300 0.031 0.000 1.015 16 R HN 0.249 nan 8.270 nan 0.000 0.513 17 S N 1.074 116.829 115.700 0.092 0.000 2.408 17 S HA -0.297 4.173 4.470 -0.000 0.000 0.241 17 S C 1.446 176.095 174.600 0.082 0.000 1.080 17 S CA 1.510 59.764 58.200 0.090 0.000 1.109 17 S CB -0.813 62.466 63.200 0.132 0.000 0.966 17 S HN 0.483 nan 8.310 nan 0.000 0.449 18 H N 1.071 120.141 119.070 -0.000 0.000 2.547 18 H HA 0.140 4.696 4.556 -0.000 0.000 0.274 18 H C 0.317 175.645 175.328 -0.000 0.000 1.024 18 H CA 0.599 56.647 56.048 -0.001 0.000 1.155 18 H CB -0.030 29.732 29.762 -0.001 0.000 1.344 18 H HN 0.550 nan 8.280 nan 0.000 0.598 19 D N 0.525 120.980 120.400 0.092 0.000 2.349 19 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 19 D C 1.104 177.419 176.300 0.025 0.000 1.063 19 D CA -0.025 54.006 54.000 0.052 0.000 0.847 19 D CB 0.253 41.077 40.800 0.041 0.000 0.933 19 D HN 0.227 nan 8.370 nan 0.000 0.513 20 A N 1.161 123.988 122.820 0.010 0.000 2.565 20 A HA 0.087 4.407 4.320 -0.000 0.000 0.237 20 A C 1.023 178.606 177.584 -0.002 0.000 1.053 20 A CA 0.097 52.131 52.037 -0.004 0.000 0.755 20 A CB 0.169 19.155 19.000 -0.023 0.000 0.980 20 A HN 0.150 nan 8.150 nan 0.000 0.506 21 L N 0.995 122.217 121.223 -0.001 0.000 2.615 21 L HA 0.392 4.732 4.340 -0.000 0.000 0.155 21 L C 1.217 178.084 176.870 -0.004 0.000 1.194 21 L CA 0.666 55.506 54.840 0.001 0.000 1.826 21 L CB -0.072 41.989 42.059 0.002 0.000 2.324 21 L HN 0.847 nan 8.230 nan 0.000 0.520 22 T N -1.664 112.888 114.554 -0.003 0.000 2.889 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.315 22 T C -0.854 173.844 174.700 -0.005 0.000 1.291 22 T CA -0.242 61.855 62.100 -0.006 0.000 1.028 22 T CB 1.397 70.262 68.868 -0.005 0.000 1.235 22 T HN 0.638 nan 8.240 nan 0.000 0.491 23 A N 1.907 124.723 122.820 -0.006 0.000 2.267 23 A HA 0.635 4.955 4.320 -0.000 0.000 0.271 23 A C 1.303 178.883 177.584 -0.006 0.000 1.131 23 A CA -0.048 51.986 52.037 -0.005 0.000 0.818 23 A CB -0.004 18.992 19.000 -0.006 0.000 1.118 23 A HN 0.913 nan 8.150 nan 0.000 0.501 24 V N -1.127 118.784 119.914 -0.005 0.000 3.263 24 V HA 0.095 4.215 4.120 -0.000 0.000 0.248 24 V C 0.611 176.696 176.094 -0.014 0.000 1.145 24 V CA 1.284 63.579 62.300 -0.008 0.000 1.107 24 V CB -0.850 30.971 31.823 -0.003 0.000 0.797 24 V HN 1.121 nan 8.190 nan 0.000 0.467 25 T N 0.539 115.087 114.554 -0.010 0.000 4.302 25 T HA -0.169 4.181 4.350 -0.000 0.000 0.343 25 T C 0.194 174.886 174.700 -0.012 0.000 0.755 25 T CA 0.337 62.430 62.100 -0.011 0.000 1.976 25 T CB -1.976 66.884 68.868 -0.014 0.000 1.874 25 T HN 0.701 nan 8.240 nan 0.000 0.922 26 S N -0.704 114.991 115.700 -0.007 0.000 3.716 26 S HA -0.032 4.438 4.470 -0.000 0.000 0.741 26 S C -0.065 174.527 174.600 -0.013 0.000 1.683 26 S CA 0.102 58.299 58.200 -0.004 0.000 1.667 26 S CB -0.146 63.053 63.200 -0.003 0.000 0.373 26 S HN 0.710 nan 8.310 nan 0.000 0.933 27 L N 0.697 121.918 121.223 -0.002 0.000 2.309 27 L HA 0.764 5.104 4.340 -0.000 0.000 0.261 27 L C 0.868 177.740 176.870 0.004 0.000 1.021 27 L CA -0.603 54.229 54.840 -0.013 0.000 0.823 27 L CB 1.526 43.603 42.059 0.031 0.000 1.366 27 L HN 1.030 nan 8.230 nan 0.000 0.423 28 S N -0.177 115.507 115.700 -0.028 0.000 2.690 28 S HA 0.786 5.256 4.470 -0.000 0.000 0.285 28 S C -0.308 174.451 174.600 0.264 0.000 1.135 28 S CA -0.664 57.560 58.200 0.040 0.000 1.020 28 S CB 2.088 65.252 63.200 -0.059 0.000 1.159 28 S HN 0.492 nan 8.310 nan 0.000 0.534 29 V N 0.613 120.690 119.914 0.273 0.000 2.817 29 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 29 V C -1.659 174.500 176.094 0.109 0.000 1.151 29 V CA -0.748 61.673 62.300 0.201 0.000 0.929 29 V CB 1.793 33.660 31.823 0.073 0.000 1.030 29 V HN 1.061 nan 8.190 nan 0.000 0.427 30 D N 4.747 125.113 120.400 -0.058 0.000 2.458 30 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 30 D C 1.284 177.551 176.300 -0.055 0.000 1.146 30 D CA 0.444 54.411 54.000 -0.055 0.000 0.877 30 D CB 1.481 42.226 40.800 -0.091 0.000 1.176 30 D HN 0.667 nan 8.370 nan 0.000 0.461 31 K N 1.744 122.125 120.400 -0.032 0.000 2.089 31 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 31 K C 1.813 178.372 176.600 -0.068 0.000 1.048 31 K CA 1.700 57.964 56.287 -0.040 0.000 0.926 31 K CB -0.424 32.060 32.500 -0.027 0.000 0.714 31 K HN 0.444 nan 8.250 nan 0.000 0.448 32 T N 1.139 115.645 114.554 -0.080 0.000 2.502 32 T HA -0.153 4.197 4.350 -0.000 0.000 0.258 32 T C 1.730 176.278 174.700 -0.253 0.000 1.146 32 T CA 1.563 63.579 62.100 -0.141 0.000 1.208 32 T CB -0.263 68.534 68.868 -0.119 0.000 0.864 32 T HN 0.194 nan 8.240 nan 0.000 0.402 33 S N -0.242 115.209 115.700 -0.415 0.000 2.206 33 S HA 0.505 4.975 4.470 -0.000 0.000 0.233 33 S C 1.394 175.872 174.600 -0.203 0.000 1.255 33 S CA -0.027 57.940 58.200 -0.389 0.000 1.010 33 S CB -0.063 62.799 63.200 -0.565 0.000 0.970 33 S HN 0.696 nan 8.310 nan 0.000 0.437 34 G N 0.312 109.017 108.800 -0.158 0.000 4.765 34 G HA2 0.303 4.263 3.960 -0.000 0.000 0.276 34 G HA3 0.303 4.263 3.960 -0.000 0.000 0.276 34 G C -0.873 173.996 174.900 -0.051 0.000 0.986 34 G CA -0.349 44.701 45.100 -0.083 0.000 0.755 34 G HN 0.440 nan 8.290 nan 0.000 0.391 35 E N 1.670 121.830 120.200 -0.067 0.000 2.259 35 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 35 E C -0.192 176.436 176.600 0.048 0.000 1.027 35 E CA -0.447 55.944 56.400 -0.014 0.000 0.838 35 E CB 1.091 30.779 29.700 -0.020 0.000 1.066 35 E HN 0.362 nan 8.360 nan 0.000 0.401 36 K N 3.941 124.400 120.400 0.098 0.000 2.310 36 K HA 0.152 4.472 4.320 -0.000 0.000 0.290 36 K C -0.253 176.509 176.600 0.269 0.000 1.077 36 K CA -0.544 55.847 56.287 0.173 0.000 0.922 36 K CB 0.158 32.719 32.500 0.102 0.000 1.057 36 K HN 0.563 nan 8.250 nan 0.000 0.479 37 H N 1.747 120.887 119.070 0.117 0.000 2.731 37 H HA 0.306 4.862 4.556 -0.000 0.000 0.368 37 H C -0.555 174.845 175.328 0.120 0.000 1.168 37 H CA -1.680 54.501 56.048 0.222 0.000 1.181 37 H CB 0.675 30.643 29.762 0.342 0.000 1.743 37 H HN 0.458 nan 8.280 nan 0.000 0.547 38 L N 2.260 123.421 121.223 -0.103 0.000 2.562 38 L HA 0.107 4.447 4.340 -0.000 0.000 0.271 38 L C 1.239 177.663 176.870 -0.744 0.000 1.167 38 L CA 0.024 54.524 54.840 -0.567 0.000 0.917 38 L CB -0.128 41.489 42.059 -0.738 0.000 1.187 38 L HN 0.455 nan 8.230 nan 0.000 0.482 39 R N 2.429 122.675 120.500 -0.424 0.000 2.500 39 R HA -0.140 4.200 4.340 -0.000 0.000 0.281 39 R C 0.322 176.568 176.300 -0.090 0.000 0.953 39 R CA 0.759 56.680 56.100 -0.299 0.000 1.108 39 R CB -0.148 30.082 30.300 -0.117 0.000 0.901 39 R HN 0.661 nan 8.270 nan 0.000 0.410 40 H N -1.320 117.730 119.070 -0.033 0.000 3.132 40 H HA -0.206 4.350 4.556 -0.000 0.000 0.237 40 H C -0.502 175.006 175.328 0.300 0.000 1.189 40 H CA 1.493 57.630 56.048 0.149 0.000 1.129 40 H CB -1.622 28.175 29.762 0.058 0.000 1.225 40 H HN 0.827 nan 8.280 nan 0.000 0.323 41 H N -1.738 117.490 119.070 0.263 0.000 2.959 41 H HA 0.598 5.154 4.556 -0.000 0.000 0.296 41 H C -0.709 174.666 175.328 0.079 0.000 1.421 41 H CA -1.533 54.578 56.048 0.104 0.000 1.206 41 H CB 0.548 30.346 29.762 0.059 0.000 1.891 41 H HN 0.027 nan 8.280 nan 0.000 0.573 42 I N 2.489 122.879 120.570 -0.300 0.000 2.385 42 I HA 0.187 4.357 4.170 -0.000 0.000 0.294 42 I C 1.263 177.187 176.117 -0.322 0.000 0.988 42 I CA 0.006 61.120 61.300 -0.309 0.000 1.265 42 I CB 1.231 39.017 38.000 -0.356 0.000 1.388 42 I HN 0.910 nan 8.210 nan 0.000 0.480 43 T N 2.940 117.459 114.554 -0.059 0.000 2.698 43 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 43 T C 1.285 175.953 174.700 -0.053 0.000 1.007 43 T CA 0.106 62.198 62.100 -0.013 0.000 0.980 43 T CB 0.722 69.588 68.868 -0.004 0.000 1.036 43 T HN 0.605 nan 8.240 nan 0.000 0.526 44 A N 0.039 122.860 122.820 0.001 0.000 2.067 44 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 44 A C 1.682 179.264 177.584 -0.003 0.000 1.158 44 A CA 1.306 53.339 52.037 -0.006 0.000 0.661 44 A CB -0.714 18.299 19.000 0.021 0.000 0.801 44 A HN 0.845 nan 8.150 nan 0.000 0.452 45 D N -1.992 118.430 120.400 0.037 0.000 2.369 45 D HA 0.337 4.977 4.640 -0.000 0.000 0.211 45 D C 1.165 177.377 176.300 -0.147 0.000 1.077 45 D CA 1.055 55.077 54.000 0.036 0.000 0.842 45 D CB 0.437 41.379 40.800 0.236 0.000 0.947 45 D HN 0.499 nan 8.370 nan 0.000 0.509 46 G N -0.030 108.680 108.800 -0.150 0.000 2.131 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.223 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.223 46 G C -0.169 174.540 174.900 -0.319 0.000 0.990 46 G CA -0.440 44.509 45.100 -0.251 0.000 0.671 46 G HN 0.297 nan 8.290 nan 0.000 0.521 47 Y N -1.169 119.105 120.300 -0.042 0.000 2.354 47 Y HA 0.646 5.196 4.550 0.000 0.000 0.322 47 Y C 1.189 177.130 175.900 0.067 0.000 1.253 47 Y CA -0.005 58.088 58.100 -0.011 0.000 1.272 47 Y CB 1.177 39.604 38.460 -0.056 0.000 1.255 47 Y HN 0.129 nan 8.280 nan 0.000 0.500 48 Y N 0.437 120.798 120.300 0.102 0.000 3.261 48 Y HA 0.273 4.823 4.550 -0.000 0.000 0.157 48 Y C -0.212 175.743 175.900 0.092 0.000 0.889 48 Y CA -0.532 57.620 58.100 0.088 0.000 1.869 48 Y CB 0.976 39.482 38.460 0.078 0.000 1.379 48 Y HN 0.490 nan 8.280 nan 0.000 0.306 49 R N 0.397 120.927 120.500 0.050 0.000 3.033 49 R HA 0.366 4.706 4.340 -0.000 0.000 0.236 49 R C 0.055 176.348 176.300 -0.012 0.000 1.774 49 R CA 0.059 56.113 56.100 -0.077 0.000 1.401 49 R CB 0.547 30.679 30.300 -0.279 0.000 1.539 49 R HN 0.526 nan 8.270 nan 0.000 0.618 50 G N 2.063 110.882 108.800 0.031 0.000 2.198 50 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 50 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 50 G C -0.290 174.651 174.900 0.068 0.000 1.025 50 G CA 0.453 45.577 45.100 0.039 0.000 0.769 50 G HN 0.577 nan 8.290 nan 0.000 0.507 51 R N -0.726 119.841 120.500 0.112 0.000 2.621 51 R HA 0.654 4.994 4.340 -0.000 0.000 0.284 51 R C -0.761 175.617 176.300 0.131 0.000 0.998 51 R CA -1.010 55.157 56.100 0.112 0.000 0.895 51 R CB 1.909 32.282 30.300 0.123 0.000 1.195 51 R HN 0.037 nan 8.270 nan 0.000 0.450 52 K N 3.480 123.912 120.400 0.052 0.000 2.545 52 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 52 K C -0.139 176.394 176.600 -0.112 0.000 0.948 52 K CA -0.271 55.961 56.287 -0.092 0.000 0.827 52 K CB 1.652 34.083 32.500 -0.115 0.000 1.128 52 K HN 0.552 nan 8.250 nan 0.000 0.429 53 V N 3.417 123.244 119.914 -0.145 0.000 6.292 53 V HA 0.338 4.458 4.120 -0.000 0.000 0.171 53 V C 2.193 178.205 176.094 -0.138 0.000 1.422 53 V CA 0.164 62.399 62.300 -0.108 0.000 1.121 53 V CB -1.265 30.512 31.823 -0.078 0.000 2.044 53 V HN 0.778 nan 8.190 nan 0.000 0.328 54 I N 0.653 121.148 120.570 -0.126 0.000 4.681 54 I HA -0.163 4.007 4.170 -0.000 0.000 0.068 54 I C 1.647 177.694 176.117 -0.117 0.000 0.661 54 I CA 2.938 64.172 61.300 -0.111 0.000 0.815 54 I CB -1.403 36.531 38.000 -0.110 0.000 0.707 54 I HN 1.030 nan 8.210 nan 0.000 0.304 55 A N -1.544 121.201 122.820 -0.125 0.000 3.134 55 A HA 0.140 4.460 4.320 -0.000 0.000 0.200 55 A C 0.679 178.212 177.584 -0.085 0.000 1.506 55 A CA -0.285 51.689 52.037 -0.106 0.000 1.391 55 A CB -0.619 18.340 19.000 -0.069 0.000 1.156 55 A HN 0.522 nan 8.150 nan 0.000 0.432 56 K N 0.000 120.360 120.400 -0.067 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.260 56.287 -0.045 0.000 0.000 56 K CB 0.000 32.476 32.500 -0.040 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000