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 3abk_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.540 120.843 120.200 0.172 0.000 2.235 2 E HA 0.301 4.651 4.350 0.000 0.000 0.265 2 E C -1.031 175.637 176.600 0.113 0.000 0.940 2 E CA -1.257 55.208 56.400 0.108 0.000 0.819 2 E CB 1.856 31.590 29.700 0.056 0.000 1.206 2 E HN 0.380 nan 8.360 nan 0.000 0.409 3 N N 2.027 120.774 118.700 0.078 0.000 2.415 3 N HA 0.006 4.746 4.740 0.000 0.000 0.250 3 N C -0.259 175.287 175.510 0.060 0.000 1.127 3 N CA 0.011 53.101 53.050 0.066 0.000 0.945 3 N CB 0.319 38.834 38.487 0.045 0.000 1.196 3 N HN 0.320 nan 8.380 nan 0.000 0.499 4 R N 3.110 123.653 120.500 0.071 0.000 2.515 4 R HA 0.126 4.466 4.340 0.000 0.000 0.294 4 R C 1.178 177.516 176.300 0.063 0.000 1.021 4 R CA -0.198 55.939 56.100 0.062 0.000 1.081 4 R CB -0.394 29.945 30.300 0.065 0.000 1.263 4 R HN 0.343 nan 8.270 nan 0.000 0.557 5 V N 1.181 121.128 119.914 0.056 0.000 2.332 5 V HA -0.287 3.833 4.120 0.000 0.000 0.248 5 V C 2.530 178.660 176.094 0.061 0.000 1.055 5 V CA 2.279 64.612 62.300 0.056 0.000 1.038 5 V CB -0.627 31.219 31.823 0.038 0.000 0.651 5 V HN 0.360 nan 8.190 nan 0.000 0.450 6 A N -0.336 122.512 122.820 0.048 0.000 1.986 6 A HA -0.278 4.042 4.320 0.000 0.000 0.220 6 A C 2.140 179.753 177.584 0.048 0.000 1.171 6 A CA 2.058 54.121 52.037 0.043 0.000 0.640 6 A CB -0.455 18.563 19.000 0.031 0.000 0.811 6 A HN 0.693 nan 8.150 nan 0.000 0.451 7 E N -0.470 119.760 120.200 0.050 0.000 2.107 7 E HA -0.139 4.211 4.350 0.000 0.000 0.191 7 E C 1.768 178.407 176.600 0.066 0.000 0.982 7 E CA 0.924 57.350 56.400 0.044 0.000 0.809 7 E CB -0.088 29.635 29.700 0.038 0.000 0.756 7 E HN 0.338 nan 8.360 nan 0.000 0.459 8 K N 0.982 121.450 120.400 0.114 0.000 2.155 8 K HA -0.070 4.250 4.320 0.000 0.000 0.203 8 K C 2.053 178.820 176.600 0.278 0.000 1.052 8 K CA 0.881 57.303 56.287 0.224 0.000 0.948 8 K CB -0.118 32.527 32.500 0.242 0.000 0.728 8 K HN 0.204 nan 8.250 nan 0.000 0.448 9 Q N 0.510 120.408 119.800 0.164 0.000 2.119 9 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 9 Q C 2.166 178.233 176.000 0.111 0.000 0.972 9 Q CA 1.287 57.177 55.803 0.145 0.000 0.847 9 Q CB 0.039 28.827 28.738 0.082 0.000 0.903 9 Q HN 0.191 nan 8.270 nan 0.000 0.433 10 K N 0.569 121.006 120.400 0.062 0.000 2.001 10 K HA -0.163 4.157 4.320 0.000 0.000 0.208 10 K C 2.115 178.700 176.600 -0.026 0.000 1.048 10 K CA 0.789 57.087 56.287 0.017 0.000 0.932 10 K CB -0.157 32.347 32.500 0.006 0.000 0.715 10 K HN 0.101 nan 8.250 nan 0.000 0.437 11 L N 0.957 122.136 121.223 -0.073 0.000 1.990 11 L HA -0.185 4.155 4.340 0.000 0.000 0.213 11 L C 1.889 178.540 176.870 -0.364 0.000 1.072 11 L CA 1.880 56.573 54.840 -0.246 0.000 0.755 11 L CB -0.684 41.161 42.059 -0.356 0.000 0.889 11 L HN 0.153 nan 8.230 nan 0.000 0.432 12 F N -0.912 119.036 119.950 -0.004 0.000 2.699 12 F HA -0.024 4.503 4.527 0.000 0.000 0.298 12 F C 2.155 177.951 175.800 -0.006 0.000 1.154 12 F CA 0.638 58.634 58.000 -0.006 0.000 1.457 12 F CB -0.174 38.826 39.000 -0.001 0.000 1.106 12 F HN 0.284 nan 8.300 nan 0.000 0.585 13 Q N -0.405 119.444 119.800 0.082 0.000 2.247 13 Q HA 0.040 4.380 4.340 0.000 0.000 0.211 13 Q C 0.305 176.311 176.000 0.010 0.000 0.861 13 Q CA -0.179 55.659 55.803 0.058 0.000 0.949 13 Q CB 0.397 29.167 28.738 0.054 0.000 1.115 13 Q HN 0.309 nan 8.270 nan 0.000 0.507 14 E N 1.962 122.145 120.200 -0.028 0.000 2.558 14 E HA -0.118 4.232 4.350 0.000 0.000 0.255 14 E C -0.825 175.756 176.600 -0.031 0.000 0.968 14 E CA 0.136 56.510 56.400 -0.043 0.000 0.939 14 E CB 0.399 30.050 29.700 -0.082 0.000 0.921 14 E HN 0.018 nan 8.360 nan 0.000 0.477 15 D N 3.481 123.867 120.400 -0.023 0.000 2.517 15 D HA 0.048 4.688 4.640 0.000 0.000 0.220 15 D C -0.123 176.162 176.300 -0.024 0.000 1.158 15 D CA -0.234 53.756 54.000 -0.017 0.000 0.992 15 D CB -0.047 40.747 40.800 -0.010 0.000 1.058 15 D HN 0.387 nan 8.370 nan 0.000 0.516 16 N N 1.795 120.476 118.700 -0.031 0.000 2.197 16 N HA 0.166 4.906 4.740 0.000 0.000 0.228 16 N C 1.340 176.829 175.510 -0.035 0.000 1.212 16 N CA -0.043 52.985 53.050 -0.038 0.000 0.883 16 N CB 0.635 39.090 38.487 -0.053 0.000 1.107 16 N HN 0.287 nan 8.380 nan 0.000 0.519 17 G N 0.244 109.029 108.800 -0.026 0.000 2.175 17 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 17 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 17 G C -0.312 174.567 174.900 -0.035 0.000 0.979 17 G CA 0.635 45.720 45.100 -0.024 0.000 0.663 17 G HN 0.362 nan 8.290 nan 0.000 0.533 18 L N 2.098 123.294 121.223 -0.046 0.000 2.350 18 L HA 0.467 4.807 4.340 0.000 0.000 0.275 18 L C -1.014 175.815 176.870 -0.067 0.000 1.099 18 L CA -2.063 52.731 54.840 -0.075 0.000 0.808 18 L CB 0.895 42.897 42.059 -0.095 0.000 1.149 18 L HN 0.014 nan 8.230 nan 0.000 0.442 19 P HA 0.011 nan 4.420 nan 0.000 0.276 19 P C 0.636 177.886 177.300 -0.084 0.000 1.252 19 P CA -0.400 62.658 63.100 -0.069 0.000 0.802 19 P CB 1.725 33.404 31.700 -0.034 0.000 1.035 20 V N 1.617 121.562 119.914 0.052 0.000 2.594 20 V HA -0.210 3.910 4.120 0.000 0.000 0.253 20 V C 2.271 178.429 176.094 0.106 0.000 1.069 20 V CA 2.065 64.427 62.300 0.104 0.000 1.082 20 V CB -1.653 30.227 31.823 0.096 0.000 0.680 20 V HN 0.679 nan 8.190 nan 0.000 0.469 21 H N -1.003 118.088 119.070 0.034 0.000 2.555 21 H HA 0.071 4.627 4.556 0.000 0.000 0.269 21 H C 1.512 176.860 175.328 0.033 0.000 0.988 21 H CA 1.047 57.113 56.048 0.031 0.000 1.178 21 H CB -0.123 29.643 29.762 0.007 0.000 1.373 21 H HN 0.509 nan 8.280 nan 0.000 0.588 22 L N -0.202 120.819 121.223 -0.337 0.000 2.817 22 L HA 0.182 4.522 4.340 0.000 0.000 0.248 22 L C 2.123 178.943 176.870 -0.084 0.000 1.133 22 L CA -0.052 54.642 54.840 -0.243 0.000 0.935 22 L CB 0.327 42.155 42.059 -0.385 0.000 1.266 22 L HN -0.012 nan 8.230 nan 0.000 0.535 23 K N 0.881 121.287 120.400 0.010 0.000 2.515 23 K HA -0.031 4.289 4.320 0.000 0.000 0.196 23 K C 1.804 178.324 176.600 -0.134 0.000 1.038 23 K CA 0.890 57.170 56.287 -0.011 0.000 0.967 23 K CB 0.036 32.620 32.500 0.140 0.000 0.780 23 K HN 0.320 nan 8.250 nan 0.000 0.483 24 G N -0.418 108.415 108.800 0.055 0.000 2.777 24 G HA2 0.289 4.249 3.960 0.000 0.000 0.211 24 G HA3 0.289 4.249 3.960 0.000 0.000 0.211 24 G C 0.420 175.287 174.900 -0.055 0.000 1.149 24 G CA 0.312 45.416 45.100 0.006 0.000 0.785 24 G HN 0.520 nan 8.290 nan 0.000 0.536 25 G N -1.600 107.171 108.800 -0.049 0.000 2.373 25 G HA2 0.353 4.313 3.960 0.000 0.000 0.634 25 G HA3 0.353 4.313 3.960 0.000 0.000 0.634 25 G C 0.828 175.720 174.900 -0.013 0.000 1.267 25 G CA 0.139 45.213 45.100 -0.045 0.000 1.008 25 G HN 0.943 nan 8.290 nan 0.000 0.497 26 A N -1.153 121.662 122.820 -0.008 0.000 2.019 26 A HA 0.174 4.494 4.320 0.000 0.000 0.219 26 A C 2.529 180.129 177.584 0.027 0.000 1.164 26 A CA 3.021 55.061 52.037 0.006 0.000 0.644 26 A CB -0.950 18.053 19.000 0.004 0.000 0.805 26 A HN 1.463 nan 8.150 nan 0.000 0.449 27 T N 0.447 115.020 114.554 0.030 0.000 2.699 27 T HA -0.161 4.189 4.350 0.000 0.000 0.268 27 T C 1.477 176.218 174.700 0.069 0.000 1.036 27 T CA 1.795 63.923 62.100 0.047 0.000 1.147 27 T CB -0.449 68.446 68.868 0.045 0.000 0.862 27 T HN 0.508 nan 8.240 nan 0.000 0.446 28 D N 0.940 121.383 120.400 0.072 0.000 2.149 28 D HA -0.062 4.578 4.640 0.000 0.000 0.198 28 D C 2.204 178.584 176.300 0.133 0.000 0.990 28 D CA 0.742 54.802 54.000 0.099 0.000 0.839 28 D CB -0.440 40.401 40.800 0.069 0.000 0.948 28 D HN 0.399 nan 8.370 nan 0.000 0.460 29 N N 0.350 119.106 118.700 0.095 0.000 2.084 29 N HA -0.095 4.645 4.740 0.000 0.000 0.190 29 N C 2.124 177.747 175.510 0.188 0.000 1.030 29 N CA 0.646 53.775 53.050 0.131 0.000 0.849 29 N CB -0.036 38.491 38.487 0.066 0.000 1.012 29 N HN 0.234 nan 8.380 nan 0.000 0.423 30 I N 0.980 121.621 120.570 0.117 0.000 2.127 30 I HA -0.271 3.899 4.170 0.000 0.000 0.241 30 I C 2.360 178.531 176.117 0.090 0.000 1.075 30 I CA 0.834 62.187 61.300 0.089 0.000 1.334 30 I CB -0.224 37.810 38.000 0.057 0.000 1.040 30 I HN 0.066 nan 8.210 nan 0.000 0.405 31 L N 0.116 121.401 121.223 0.103 0.000 2.042 31 L HA -0.278 4.062 4.340 0.000 0.000 0.210 31 L C 2.461 179.395 176.870 0.107 0.000 1.076 31 L CA 1.898 56.792 54.840 0.091 0.000 0.749 31 L CB -1.048 41.072 42.059 0.101 0.000 0.893 31 L HN 0.277 nan 8.230 nan 0.000 0.432 32 Y N 0.428 120.762 120.300 0.058 0.000 2.081 32 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 32 Y C 2.725 178.653 175.900 0.047 0.000 1.163 32 Y CA 2.136 60.277 58.100 0.068 0.000 1.135 32 Y CB -0.316 38.210 38.460 0.110 0.000 0.970 32 Y HN 0.117 nan 8.280 nan 0.000 0.498 33 R N -0.529 119.915 120.500 -0.093 0.000 2.091 33 R HA -0.152 4.188 4.340 0.000 0.000 0.238 33 R C 2.230 178.429 176.300 -0.168 0.000 1.136 33 R CA 1.728 57.724 56.100 -0.173 0.000 0.959 33 R CB -0.738 29.581 30.300 0.033 0.000 0.856 33 R HN 0.300 nan 8.270 nan 0.000 0.437 34 V N 0.551 120.414 119.914 -0.086 0.000 2.287 34 V HA -0.280 3.840 4.120 0.000 0.000 0.248 34 V C 2.157 178.190 176.094 -0.102 0.000 1.053 34 V CA 2.342 64.600 62.300 -0.071 0.000 1.027 34 V CB -0.661 31.145 31.823 -0.029 0.000 0.646 34 V HN 0.433 nan 8.190 nan 0.000 0.447 35 T N -0.234 114.248 114.554 -0.120 0.000 2.652 35 T HA -0.282 4.068 4.350 0.000 0.000 0.267 35 T C 1.873 176.478 174.700 -0.159 0.000 1.039 35 T CA 2.272 64.305 62.100 -0.111 0.000 1.153 35 T CB -0.349 68.471 68.868 -0.080 0.000 0.863 35 T HN 0.330 nan 8.240 nan 0.000 0.428 36 M N 1.144 120.562 119.600 -0.303 0.000 2.229 36 M HA -0.028 4.452 4.480 0.000 0.000 0.264 36 M C 2.211 178.407 176.300 -0.172 0.000 1.063 36 M CA 1.442 56.568 55.300 -0.290 0.000 1.114 36 M CB -0.897 31.369 32.600 -0.558 0.000 1.387 36 M HN 0.095 nan 8.290 nan 0.000 0.420 37 T N 0.675 115.131 114.554 -0.164 0.000 2.708 37 T HA -0.105 4.245 4.350 0.000 0.000 0.266 37 T C 1.752 176.413 174.700 -0.065 0.000 1.037 37 T CA 1.693 63.737 62.100 -0.094 0.000 1.146 37 T CB -0.366 68.455 68.868 -0.078 0.000 0.865 37 T HN 0.375 nan 8.240 nan 0.000 0.435 38 L N 0.275 121.460 121.223 -0.064 0.000 2.056 38 L HA -0.104 4.236 4.340 0.000 0.000 0.207 38 L C 2.917 179.772 176.870 -0.024 0.000 1.078 38 L CA 0.897 55.713 54.840 -0.040 0.000 0.749 38 L CB -0.644 41.394 42.059 -0.035 0.000 0.901 38 L HN 0.388 nan 8.230 nan 0.000 0.433 39 C N -0.166 119.113 119.300 -0.036 0.000 2.436 39 C HA -0.155 4.305 4.460 0.000 0.000 0.277 39 C C 2.747 177.734 174.990 -0.004 0.000 1.241 39 C CA 0.578 59.585 59.018 -0.019 0.000 1.721 39 C CB -0.790 26.931 27.740 -0.032 0.000 2.043 39 C HN 0.416 nan 8.230 nan 0.000 0.472 40 L N 0.746 121.959 121.223 -0.016 0.000 2.027 40 L HA -0.008 4.332 4.340 0.000 0.000 0.206 40 L C 2.860 179.740 176.870 0.017 0.000 1.074 40 L CA 1.809 56.649 54.840 -0.000 0.000 0.745 40 L CB -1.226 40.826 42.059 -0.012 0.000 0.898 40 L HN 0.497 nan 8.230 nan 0.000 0.433 41 G N -0.311 108.493 108.800 0.007 0.000 2.418 41 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 41 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 41 G C 1.604 176.546 174.900 0.069 0.000 1.158 41 G CA 0.740 45.852 45.100 0.021 0.000 0.771 41 G HN 0.479 nan 8.290 nan 0.000 0.545 42 G N 0.270 109.107 108.800 0.062 0.000 2.446 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 42 G C 1.853 176.830 174.900 0.130 0.000 1.168 42 G CA 1.816 46.984 45.100 0.114 0.000 0.771 42 G HN 0.385 nan 8.290 nan 0.000 0.551 43 T N 1.290 115.891 114.554 0.079 0.000 2.746 43 T HA -0.014 4.336 4.350 0.000 0.000 0.267 43 T C 2.435 177.187 174.700 0.087 0.000 1.039 43 T CA 0.887 63.028 62.100 0.068 0.000 1.142 43 T CB -0.208 68.686 68.868 0.044 0.000 0.866 43 T HN 0.142 nan 8.240 nan 0.000 0.444 44 L N -0.253 121.029 121.223 0.099 0.000 2.012 44 L HA -0.142 4.198 4.340 0.000 0.000 0.210 44 L C 2.418 179.401 176.870 0.189 0.000 1.073 44 L CA 1.649 56.561 54.840 0.119 0.000 0.748 44 L CB -0.625 41.491 42.059 0.096 0.000 0.891 44 L HN 0.266 nan 8.230 nan 0.000 0.431 45 Y N 1.100 121.433 120.300 0.055 0.000 2.207 45 Y HA -0.320 4.230 4.550 0.000 0.000 0.287 45 Y C 2.983 178.969 175.900 0.144 0.000 1.156 45 Y CA 1.405 59.555 58.100 0.084 0.000 1.182 45 Y CB -0.485 37.989 38.460 0.024 0.000 0.979 45 Y HN 0.311 nan 8.280 nan 0.000 0.521 46 S N -0.262 115.431 115.700 -0.012 0.000 2.368 46 S HA -0.197 4.273 4.470 0.000 0.000 0.224 46 S C 2.111 176.692 174.600 -0.033 0.000 1.029 46 S CA 1.413 59.555 58.200 -0.097 0.000 0.988 46 S CB -1.084 62.103 63.200 -0.022 0.000 0.838 46 S HN 0.509 nan 8.310 nan 0.000 0.462 47 L N -0.197 121.052 121.223 0.043 0.000 2.013 47 L HA -0.142 4.198 4.340 0.000 0.000 0.212 47 L C 2.669 179.602 176.870 0.106 0.000 1.073 47 L CA 2.275 57.157 54.840 0.071 0.000 0.753 47 L CB -0.960 41.152 42.059 0.090 0.000 0.890 47 L HN 0.370 nan 8.230 nan 0.000 0.432 48 Y N 0.245 120.552 120.300 0.011 0.000 2.151 48 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 48 Y C 2.688 178.595 175.900 0.012 0.000 1.166 48 Y CA 1.774 59.897 58.100 0.038 0.000 1.163 48 Y CB -0.497 38.014 38.460 0.085 0.000 0.974 48 Y HN 0.188 nan 8.280 nan 0.000 0.511 49 C N 0.188 119.404 119.300 -0.141 0.000 2.422 49 C HA -0.155 4.305 4.460 0.000 0.000 0.279 49 C C 2.823 177.803 174.990 -0.017 0.000 1.305 49 C CA 0.940 59.850 59.018 -0.179 0.000 1.757 49 C CB -1.522 26.053 27.740 -0.276 0.000 1.962 49 C HN 0.695 nan 8.230 nan 0.000 0.499 50 L N 1.207 122.420 121.223 -0.016 0.000 1.994 50 L HA -0.044 4.296 4.340 0.000 0.000 0.208 50 L C 2.599 179.497 176.870 0.047 0.000 1.071 50 L CA 2.249 57.099 54.840 0.017 0.000 0.745 50 L CB -1.230 40.834 42.059 0.009 0.000 0.892 50 L HN 0.434 nan 8.230 nan 0.000 0.431 51 G N -0.769 108.062 108.800 0.052 0.000 2.446 51 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 51 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 51 G C 1.240 176.257 174.900 0.194 0.000 1.168 51 G CA 0.823 46.004 45.100 0.135 0.000 0.771 51 G HN 0.615 nan 8.290 nan 0.000 0.551 52 W N 1.698 122.905 121.300 -0.156 0.000 2.302 52 W HA -0.116 4.544 4.660 0.000 0.000 0.320 52 W C 2.768 179.357 176.519 0.116 0.000 1.241 52 W CA 2.775 60.069 57.345 -0.086 0.000 1.264 52 W CB -0.212 29.058 29.460 -0.318 0.000 1.154 52 W HN 0.236 nan 8.180 nan 0.000 0.483 53 A N -0.973 121.987 122.820 0.233 0.000 2.206 53 A HA -0.015 4.305 4.320 0.000 0.000 0.211 53 A C 1.798 179.333 177.584 -0.083 0.000 1.158 53 A CA 1.404 53.491 52.037 0.084 0.000 0.761 53 A CB -0.762 18.355 19.000 0.195 0.000 0.801 53 A HN 0.196 nan 8.150 nan 0.000 0.473 54 S N -0.744 114.880 115.700 -0.127 0.000 2.561 54 S HA 0.229 4.699 4.470 0.000 0.000 0.225 54 S C -0.236 173.887 174.600 -0.796 0.000 0.977 54 S CA 0.355 58.292 58.200 -0.439 0.000 0.926 54 S CB -0.300 62.570 63.200 -0.551 0.000 0.769 54 S HN 0.468 nan 8.310 nan 0.000 0.533 55 F N 0.886 120.701 119.950 -0.224 0.000 2.563 55 F HA 0.500 5.027 4.527 0.000 0.000 0.316 55 F C -2.622 172.924 175.800 -0.423 0.000 1.076 55 F CA -2.782 55.038 58.000 -0.299 0.000 0.921 55 F CB 0.761 39.559 39.000 -0.336 0.000 1.209 55 F HN -0.212 nan 8.300 nan 0.000 0.462 56 P HA 0.243 nan 4.420 nan 0.000 0.274 56 P C -0.582 176.395 177.300 -0.539 0.000 1.237 56 P CA -0.051 62.904 63.100 -0.242 0.000 0.793 56 P CB 0.701 32.323 31.700 -0.130 0.000 0.977 57 H N -0.634 118.356 119.070 -0.133 0.000 3.058 57 H HA 0.256 4.812 4.556 0.000 0.000 0.266 57 H C -0.207 175.101 175.328 -0.033 0.000 1.135 57 H CA -0.093 55.896 56.048 -0.098 0.000 1.174 57 H CB 0.397 30.093 29.762 -0.111 0.000 1.581 57 H HN 0.164 nan 8.280 nan 0.000 0.553 58 K N 0.000 120.416 120.400 0.026 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.300 56.287 0.022 0.000 0.838 58 K CB 0.000 32.512 32.500 0.021 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543