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 1ohz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVNGDGTIN STDLTMLKRS VLRAITLTDD AKARADVDKN GSINSTDVLL DATA SEQUENCE LSRYLL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.855 174.900 -0.076 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 2 D N 2.302 122.664 120.400 -0.062 0.000 2.545 2 D HA 0.386 5.026 4.640 -0.000 0.000 0.227 2 D C 1.851 178.138 176.300 -0.021 0.000 1.150 2 D CA -0.047 53.936 54.000 -0.028 0.000 1.046 2 D CB 0.689 41.476 40.800 -0.022 0.000 1.098 2 D HN 0.027 nan 8.370 nan 0.000 0.502 3 V N 3.210 123.114 119.914 -0.016 0.000 2.233 3 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 3 V C 2.149 178.238 176.094 -0.008 0.000 1.050 3 V CA 2.230 64.522 62.300 -0.012 0.000 1.010 3 V CB -0.695 31.124 31.823 -0.007 0.000 0.637 3 V HN 0.609 nan 8.190 nan 0.000 0.444 4 N N 0.851 119.549 118.700 -0.003 0.000 2.457 4 N HA 0.112 4.852 4.740 -0.000 0.000 0.180 4 N C 1.335 176.844 175.510 -0.002 0.000 1.050 4 N CA 1.011 54.060 53.050 -0.002 0.000 0.906 4 N CB -0.323 38.164 38.487 0.001 0.000 0.968 4 N HN 0.597 nan 8.380 nan 0.000 0.445 5 G N 0.938 109.736 108.800 -0.004 0.000 2.182 5 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 5 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 5 G C 0.187 175.086 174.900 -0.001 0.000 1.042 5 G CA 0.465 45.563 45.100 -0.004 0.000 0.775 5 G HN 0.673 nan 8.290 nan 0.000 0.501 6 D N -0.992 119.410 120.400 0.002 0.000 2.340 6 D HA 0.365 5.005 4.640 -0.000 0.000 0.220 6 D C 1.844 178.148 176.300 0.006 0.000 1.039 6 D CA 0.796 54.799 54.000 0.005 0.000 0.866 6 D CB -0.345 40.458 40.800 0.006 0.000 0.913 6 D HN 1.566 nan 8.370 nan 0.000 0.523 7 G N -0.999 107.805 108.800 0.007 0.000 2.195 7 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.224 7 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.224 7 G C 0.211 175.121 174.900 0.017 0.000 0.990 7 G CA 0.192 45.298 45.100 0.009 0.000 0.639 7 G HN 0.500 nan 8.290 nan 0.000 0.514 8 T N 0.829 115.396 114.554 0.020 0.000 2.861 8 T HA 0.649 4.998 4.350 -0.000 0.000 0.287 8 T C -0.169 174.556 174.700 0.041 0.000 1.003 8 T CA -0.429 61.690 62.100 0.033 0.000 0.977 8 T CB 2.209 71.094 68.868 0.028 0.000 0.996 8 T HN 0.332 nan 8.240 nan 0.000 0.448 9 I N 4.772 125.385 120.570 0.071 0.000 2.291 9 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 9 I C 0.166 176.348 176.117 0.108 0.000 1.050 9 I CA -0.417 60.940 61.300 0.094 0.000 1.245 9 I CB 0.153 38.240 38.000 0.145 0.000 1.405 9 I HN 0.683 nan 8.210 nan 0.000 0.478 10 N N 2.454 121.197 118.700 0.072 0.000 3.387 10 N HA 0.272 5.012 4.740 -0.000 0.000 0.322 10 N C 0.661 176.199 175.510 0.047 0.000 1.588 10 N CA -0.422 52.661 53.050 0.056 0.000 0.778 10 N CB 0.177 38.685 38.487 0.036 0.000 1.883 10 N HN 0.243 nan 8.380 nan 0.000 0.628 11 S N -1.583 114.137 115.700 0.033 0.000 2.419 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 11 S C 1.286 175.899 174.600 0.022 0.000 1.016 11 S CA 1.630 59.846 58.200 0.026 0.000 0.974 11 S CB -1.310 61.901 63.200 0.018 0.000 0.786 11 S HN 0.636 nan 8.310 nan 0.000 0.492 12 T N 2.392 116.957 114.554 0.020 0.000 2.833 12 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 12 T C 1.385 176.093 174.700 0.014 0.000 1.054 12 T CA 1.508 63.617 62.100 0.015 0.000 1.135 12 T CB -0.484 68.392 68.868 0.013 0.000 0.869 12 T HN 0.497 nan 8.240 nan 0.000 0.466 13 D N 0.883 121.294 120.400 0.019 0.000 2.097 13 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 13 D C 2.114 178.423 176.300 0.014 0.000 0.984 13 D CA 0.702 54.711 54.000 0.015 0.000 0.826 13 D CB -0.260 40.550 40.800 0.017 0.000 0.973 13 D HN 0.204 nan 8.370 nan 0.000 0.460 14 L N 1.187 122.423 121.223 0.022 0.000 2.046 14 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 14 L C 2.278 179.156 176.870 0.014 0.000 1.077 14 L CA 1.666 56.519 54.840 0.021 0.000 0.747 14 L CB -0.838 41.239 42.059 0.030 0.000 0.896 14 L HN -0.074 nan 8.230 nan 0.000 0.432 15 T N -0.566 113.996 114.554 0.013 0.000 2.720 15 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 15 T C 1.934 176.639 174.700 0.007 0.000 1.037 15 T CA 2.053 64.159 62.100 0.010 0.000 1.144 15 T CB -0.236 68.638 68.868 0.009 0.000 0.864 15 T HN 0.304 nan 8.240 nan 0.000 0.444 16 M N 0.107 119.711 119.600 0.006 0.000 2.117 16 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 16 M C 2.295 178.597 176.300 0.003 0.000 1.065 16 M CA 1.225 56.527 55.300 0.004 0.000 1.114 16 M CB -0.390 32.212 32.600 0.003 0.000 1.361 16 M HN 0.196 nan 8.290 nan 0.000 0.408 17 L N 0.552 121.777 121.223 0.003 0.000 2.027 17 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 17 L C 2.112 178.983 176.870 0.002 0.000 1.074 17 L CA 1.960 56.800 54.840 0.001 0.000 0.745 17 L CB -0.493 41.566 42.059 0.001 0.000 0.898 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 K N -0.821 119.582 120.400 0.005 0.000 2.057 18 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 18 K C 2.229 178.831 176.600 0.004 0.000 1.049 18 K CA 1.521 57.811 56.287 0.005 0.000 0.931 18 K CB -0.149 32.355 32.500 0.007 0.000 0.714 18 K HN 0.286 nan 8.250 nan 0.000 0.440 19 R N 0.157 120.659 120.500 0.003 0.000 2.115 19 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 19 R C 2.545 178.845 176.300 0.001 0.000 1.111 19 R CA 1.277 57.379 56.100 0.003 0.000 0.976 19 R CB -0.206 30.096 30.300 0.003 0.000 0.870 19 R HN 0.117 nan 8.270 nan 0.000 0.445 20 S N 0.208 115.909 115.700 0.001 0.000 2.355 20 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 20 S C 1.987 176.587 174.600 -0.000 0.000 1.031 20 S CA 1.239 59.439 58.200 -0.000 0.000 0.993 20 S CB -0.068 63.131 63.200 -0.001 0.000 0.859 20 S HN 0.110 nan 8.310 nan 0.000 0.453 21 V N 1.806 121.720 119.914 0.000 0.000 2.427 21 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 21 V C 2.235 178.329 176.094 0.001 0.000 1.051 21 V CA 1.510 63.810 62.300 0.000 0.000 1.048 21 V CB -0.678 31.146 31.823 0.001 0.000 0.666 21 V HN 0.470 nan 8.190 nan 0.000 0.456 22 L N -0.124 121.100 121.223 0.001 0.000 2.610 22 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 22 L C 1.191 178.061 176.870 0.001 0.000 1.149 22 L CA 0.300 55.141 54.840 0.001 0.000 0.872 22 L CB -0.252 41.808 42.059 0.002 0.000 0.992 22 L HN 0.325 nan 8.230 nan 0.000 0.447 23 R N -1.805 118.695 120.500 0.001 0.000 3.875 23 R HA -0.243 4.097 4.340 -0.000 0.000 0.321 23 R C 1.234 177.535 176.300 0.000 0.000 1.196 23 R CA 0.708 56.808 56.100 0.000 0.000 0.868 23 R CB -2.437 27.863 30.300 0.000 0.000 1.333 23 R HN 0.434 nan 8.270 nan 0.000 0.522 24 A N 0.755 123.575 122.820 0.001 0.000 1.930 24 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 24 A C 1.290 178.875 177.584 0.001 0.000 1.176 24 A CA 1.345 53.382 52.037 0.001 0.000 0.632 24 A CB 0.017 19.018 19.000 0.001 0.000 0.819 24 A HN 0.480 nan 8.150 nan 0.000 0.445 25 I N -3.972 116.598 120.570 0.001 0.000 3.002 25 I HA 0.669 4.839 4.170 -0.000 0.000 0.310 25 I C -0.329 175.787 176.117 -0.000 0.000 1.087 25 I CA -0.645 60.655 61.300 0.000 0.000 1.017 25 I CB 2.300 40.300 38.000 0.000 0.000 1.226 25 I HN -0.002 nan 8.210 nan 0.000 0.443 26 T N 1.511 116.065 114.554 -0.001 0.000 2.895 26 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 26 T C -0.411 174.288 174.700 -0.002 0.000 1.014 26 T CA -0.761 61.339 62.100 -0.001 0.000 1.037 26 T CB 1.423 70.290 68.868 -0.001 0.000 1.006 26 T HN 0.576 nan 8.240 nan 0.000 0.468 27 L N 2.669 123.891 121.223 -0.002 0.000 2.334 27 L HA 0.521 4.860 4.340 -0.000 0.000 0.275 27 L C 1.303 178.171 176.870 -0.003 0.000 1.036 27 L CA -1.126 53.713 54.840 -0.003 0.000 0.807 27 L CB 1.742 43.798 42.059 -0.004 0.000 1.231 27 L HN 0.976 nan 8.230 nan 0.000 0.438 28 T N -3.164 111.388 114.554 -0.003 0.000 2.802 28 T HA 0.035 4.385 4.350 -0.000 0.000 0.305 28 T C 0.699 175.396 174.700 -0.004 0.000 1.053 28 T CA -0.680 61.418 62.100 -0.003 0.000 1.058 28 T CB 0.807 69.673 68.868 -0.003 0.000 0.988 28 T HN 0.512 nan 8.240 nan 0.000 0.539 29 D N 0.614 121.011 120.400 -0.004 0.000 2.144 29 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 29 D C 1.613 177.909 176.300 -0.006 0.000 0.984 29 D CA 1.180 55.177 54.000 -0.005 0.000 0.834 29 D CB -0.242 40.555 40.800 -0.004 0.000 0.955 29 D HN 0.598 nan 8.370 nan 0.000 0.465 30 D N 0.533 120.929 120.400 -0.006 0.000 2.097 30 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 30 D C 2.054 178.349 176.300 -0.009 0.000 0.984 30 D CA 1.288 55.284 54.000 -0.007 0.000 0.826 30 D CB -0.349 40.447 40.800 -0.006 0.000 0.973 30 D HN 0.133 nan 8.370 nan 0.000 0.460 31 A N 0.863 123.678 122.820 -0.008 0.000 1.972 31 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 31 A C 2.021 179.598 177.584 -0.011 0.000 1.169 31 A CA 1.259 53.291 52.037 -0.009 0.000 0.635 31 A CB -0.351 18.645 19.000 -0.007 0.000 0.810 31 A HN 0.112 nan 8.150 nan 0.000 0.446 32 K N -0.350 120.044 120.400 -0.009 0.000 2.063 32 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 32 K C 2.295 178.888 176.600 -0.012 0.000 1.048 32 K CA 1.210 57.491 56.287 -0.010 0.000 0.928 32 K CB -0.310 32.186 32.500 -0.008 0.000 0.713 32 K HN 0.461 nan 8.250 nan 0.000 0.442 33 A N 1.449 124.262 122.820 -0.013 0.000 1.930 33 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 33 A C 1.995 179.566 177.584 -0.021 0.000 1.175 33 A CA 1.218 53.246 52.037 -0.015 0.000 0.627 33 A CB -0.300 18.692 19.000 -0.014 0.000 0.815 33 A HN 0.227 nan 8.150 nan 0.000 0.443 34 R N -0.621 119.866 120.500 -0.022 0.000 2.153 34 R HA 0.081 4.421 4.340 -0.000 0.000 0.218 34 R C 2.250 178.530 176.300 -0.033 0.000 1.072 34 R CA 0.903 56.986 56.100 -0.029 0.000 0.990 34 R CB -0.305 29.980 30.300 -0.026 0.000 0.889 34 R HN 0.481 nan 8.270 nan 0.000 0.452 35 A N 1.104 123.909 122.820 -0.024 0.000 2.067 35 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 35 A C 0.835 178.404 177.584 -0.024 0.000 1.156 35 A CA 0.557 52.580 52.037 -0.023 0.000 0.683 35 A CB -0.051 18.940 19.000 -0.015 0.000 0.808 35 A HN 0.059 nan 8.150 nan 0.000 0.455 36 D N 0.648 121.034 120.400 -0.023 0.000 2.545 36 D HA 0.234 4.874 4.640 -0.000 0.000 0.227 36 D C 1.187 177.469 176.300 -0.030 0.000 1.150 36 D CA 0.038 54.025 54.000 -0.022 0.000 1.046 36 D CB 0.196 40.985 40.800 -0.018 0.000 1.098 36 D HN 0.043 nan 8.370 nan 0.000 0.502 37 V N 2.353 122.247 119.914 -0.034 0.000 2.287 37 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 37 V C 1.900 177.971 176.094 -0.039 0.000 1.053 37 V CA 2.164 64.436 62.300 -0.047 0.000 1.027 37 V CB -0.419 31.375 31.823 -0.049 0.000 0.646 37 V HN 0.565 nan 8.190 nan 0.000 0.447 38 D N -1.315 119.069 120.400 -0.026 0.000 2.339 38 D HA -0.054 4.586 4.640 -0.000 0.000 0.217 38 D C 0.661 176.951 176.300 -0.017 0.000 1.050 38 D CA -0.065 53.923 54.000 -0.019 0.000 0.856 38 D CB -0.305 40.487 40.800 -0.012 0.000 0.922 38 D HN 0.254 nan 8.370 nan 0.000 0.518 39 K N 0.869 121.258 120.400 -0.019 0.000 3.419 39 K HA -0.171 4.149 4.320 -0.000 0.000 0.272 39 K C -0.075 176.518 176.600 -0.012 0.000 0.973 39 K CA 0.791 57.068 56.287 -0.016 0.000 0.749 39 K CB -2.178 30.311 32.500 -0.017 0.000 1.403 39 K HN 0.614 nan 8.250 nan 0.000 0.456 40 N N -0.992 117.702 118.700 -0.010 0.000 2.187 40 N HA 0.121 4.861 4.740 -0.000 0.000 0.212 40 N C 0.989 176.494 175.510 -0.007 0.000 1.152 40 N CA 0.682 53.728 53.050 -0.008 0.000 0.872 40 N CB 0.829 39.312 38.487 -0.006 0.000 1.025 40 N HN 0.450 nan 8.380 nan 0.000 0.514 41 G N -1.855 106.940 108.800 -0.008 0.000 2.175 41 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.244 41 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.244 41 G C 0.130 175.026 174.900 -0.006 0.000 0.982 41 G CA 0.342 45.438 45.100 -0.007 0.000 0.641 41 G HN 0.931 nan 8.290 nan 0.000 0.527 42 S N -0.829 114.867 115.700 -0.007 0.000 2.549 42 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 42 S C -0.624 173.972 174.600 -0.007 0.000 1.109 42 S CA -0.670 57.526 58.200 -0.006 0.000 0.905 42 S CB 1.422 64.619 63.200 -0.004 0.000 1.081 42 S HN 0.733 nan 8.310 nan 0.000 0.477 43 I N 3.648 124.215 120.570 -0.006 0.000 2.359 43 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 43 I C -0.179 175.935 176.117 -0.004 0.000 1.018 43 I CA -0.284 61.012 61.300 -0.006 0.000 1.173 43 I CB 1.049 39.045 38.000 -0.006 0.000 1.326 43 I HN 0.822 nan 8.210 nan 0.000 0.462 44 N N 2.216 120.914 118.700 -0.004 0.000 3.418 44 N HA 0.261 5.001 4.740 -0.000 0.000 0.316 44 N C 0.563 176.073 175.510 -0.000 0.000 1.601 44 N CA -0.362 52.687 53.050 -0.002 0.000 0.805 44 N CB 0.281 38.767 38.487 -0.002 0.000 1.873 44 N HN 0.181 nan 8.380 nan 0.000 0.615 45 S N -1.855 113.845 115.700 0.001 0.000 2.442 45 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 45 S C 1.187 175.789 174.600 0.004 0.000 1.007 45 S CA 1.480 59.681 58.200 0.003 0.000 0.965 45 S CB -1.153 62.049 63.200 0.003 0.000 0.773 45 S HN 0.633 nan 8.310 nan 0.000 0.504 46 T N 2.559 117.114 114.554 0.002 0.000 2.777 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 46 T C 1.382 176.083 174.700 0.002 0.000 1.040 46 T CA 1.422 63.523 62.100 0.002 0.000 1.141 46 T CB -0.477 68.392 68.868 0.001 0.000 0.868 46 T HN 0.488 nan 8.240 nan 0.000 0.444 47 D N 1.071 121.470 120.400 -0.002 0.000 2.117 47 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 47 D C 2.302 178.603 176.300 0.001 0.000 0.987 47 D CA 0.751 54.748 54.000 -0.005 0.000 0.829 47 D CB -0.373 40.422 40.800 -0.010 0.000 0.961 47 D HN 0.212 nan 8.370 nan 0.000 0.460 48 V N 1.459 121.376 119.914 0.004 0.000 2.287 48 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 48 V C 2.603 178.707 176.094 0.017 0.000 1.053 48 V CA 1.206 63.512 62.300 0.010 0.000 1.027 48 V CB -0.520 31.308 31.823 0.008 0.000 0.646 48 V HN 0.102 nan 8.190 nan 0.000 0.447 49 L N -0.640 120.591 121.223 0.015 0.000 2.012 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 49 L C 2.219 179.107 176.870 0.029 0.000 1.073 49 L CA 1.906 56.758 54.840 0.019 0.000 0.748 49 L CB -0.382 41.685 42.059 0.015 0.000 0.891 49 L HN 0.206 nan 8.230 nan 0.000 0.431 50 L N -1.557 119.681 121.223 0.025 0.000 2.056 50 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 50 L C 2.408 179.314 176.870 0.061 0.000 1.078 50 L CA 0.898 55.759 54.840 0.035 0.000 0.749 50 L CB -0.620 41.447 42.059 0.013 0.000 0.901 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 L N -0.283 120.966 121.223 0.043 0.000 2.056 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 51 L C 2.802 179.742 176.870 0.116 0.000 1.078 51 L CA 2.119 56.999 54.840 0.067 0.000 0.749 51 L CB -0.612 41.462 42.059 0.025 0.000 0.901 51 L HN 0.370 nan 8.230 nan 0.000 0.433 52 S N -0.906 114.838 115.700 0.073 0.000 2.382 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 52 S C 2.161 176.799 174.600 0.063 0.000 1.027 52 S CA 1.018 59.255 58.200 0.061 0.000 0.991 52 S CB -0.607 62.615 63.200 0.036 0.000 0.823 52 S HN 0.512 nan 8.310 nan 0.000 0.469 53 R N -0.599 119.944 120.500 0.070 0.000 2.092 53 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 53 R C 2.281 178.629 176.300 0.079 0.000 1.119 53 R CA 1.404 57.540 56.100 0.060 0.000 0.970 53 R CB -0.515 29.819 30.300 0.056 0.000 0.864 53 R HN 0.609 nan 8.270 nan 0.000 0.440 54 Y N 1.313 121.613 120.300 -0.000 0.000 2.181 54 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 54 Y C 1.762 177.662 175.900 -0.000 0.000 1.146 54 Y CA 1.459 59.559 58.100 -0.000 0.000 1.164 54 Y CB -0.092 38.367 38.460 -0.000 0.000 0.982 54 Y HN -0.053 nan 8.280 nan 0.000 0.515 55 L N -0.868 120.382 121.223 0.044 0.000 2.217 55 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 55 L C 1.098 177.924 176.870 -0.073 0.000 1.107 55 L CA -0.116 54.703 54.840 -0.035 0.000 0.783 55 L CB -0.527 41.566 42.059 0.056 0.000 0.919 55 L HN 0.019 nan 8.230 nan 0.000 0.442 56 L N 0.000 121.196 121.223 -0.045 0.000 0.000 56 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 L CA 0.000 54.815 54.840 -0.041 0.000 0.000 56 L CB 0.000 42.051 42.059 -0.014 0.000 0.000 56 L HN 0.000 nan 8.230 nan 0.000 0.000