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 2ein_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 0.006 0.000 0.967 1 F CA 0.000 58.004 58.000 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.006 0.000 1.145 2 E N 0.388 120.689 120.200 0.169 0.000 2.312 2 E HA 0.286 4.636 4.350 0.000 0.000 0.267 2 E C -1.343 175.318 176.600 0.103 0.000 0.894 2 E CA -1.257 55.202 56.400 0.098 0.000 0.773 2 E CB 2.417 32.140 29.700 0.038 0.000 1.241 2 E HN 0.373 nan 8.360 nan 0.000 0.432 3 N N 2.053 120.797 118.700 0.074 0.000 2.405 3 N HA 0.027 4.767 4.740 0.000 0.000 0.260 3 N C -0.270 175.273 175.510 0.054 0.000 1.152 3 N CA 0.185 53.273 53.050 0.064 0.000 0.948 3 N CB 0.397 38.911 38.487 0.046 0.000 1.111 3 N HN 0.348 nan 8.380 nan 0.000 0.485 4 R N 3.141 123.677 120.500 0.061 0.000 2.577 4 R HA 0.144 4.484 4.340 0.000 0.000 0.344 4 R C 1.256 177.591 176.300 0.058 0.000 1.037 4 R CA -0.202 55.930 56.100 0.053 0.000 1.102 4 R CB -0.560 29.773 30.300 0.054 0.000 1.313 4 R HN 0.314 nan 8.270 nan 0.000 0.561 5 V N 1.169 121.115 119.914 0.054 0.000 2.332 5 V HA -0.268 3.852 4.120 0.000 0.000 0.248 5 V C 2.528 178.658 176.094 0.059 0.000 1.055 5 V CA 2.328 64.660 62.300 0.053 0.000 1.038 5 V CB -0.643 31.202 31.823 0.037 0.000 0.651 5 V HN 0.328 nan 8.190 nan 0.000 0.450 6 A N -0.186 122.663 122.820 0.048 0.000 1.940 6 A HA -0.261 4.059 4.320 0.000 0.000 0.219 6 A C 2.168 179.783 177.584 0.052 0.000 1.176 6 A CA 1.966 54.030 52.037 0.045 0.000 0.631 6 A CB -0.454 18.566 19.000 0.032 0.000 0.814 6 A HN 0.663 nan 8.150 nan 0.000 0.446 7 E N -0.240 119.991 120.200 0.051 0.000 2.051 7 E HA -0.200 4.150 4.350 0.000 0.000 0.192 7 E C 1.910 178.557 176.600 0.078 0.000 0.991 7 E CA 1.226 57.655 56.400 0.048 0.000 0.799 7 E CB -0.164 29.561 29.700 0.042 0.000 0.748 7 E HN 0.302 nan 8.360 nan 0.000 0.449 8 K N 1.051 121.526 120.400 0.125 0.000 2.147 8 K HA -0.123 4.197 4.320 0.000 0.000 0.205 8 K C 2.082 178.871 176.600 0.316 0.000 1.049 8 K CA 1.125 57.562 56.287 0.251 0.000 0.936 8 K CB -0.264 32.373 32.500 0.229 0.000 0.722 8 K HN 0.264 nan 8.250 nan 0.000 0.446 9 Q N 0.392 120.296 119.800 0.173 0.000 2.079 9 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 9 Q C 2.189 178.267 176.000 0.131 0.000 0.974 9 Q CA 1.321 57.212 55.803 0.146 0.000 0.840 9 Q CB -0.081 28.705 28.738 0.080 0.000 0.898 9 Q HN 0.257 nan 8.270 nan 0.000 0.430 10 K N 0.763 121.214 120.400 0.084 0.000 1.985 10 K HA -0.192 4.128 4.320 0.000 0.000 0.210 10 K C 2.121 178.728 176.600 0.010 0.000 1.047 10 K CA 1.053 57.364 56.287 0.040 0.000 0.932 10 K CB -0.195 32.318 32.500 0.021 0.000 0.716 10 K HN 0.099 nan 8.250 nan 0.000 0.439 11 L N 0.757 121.967 121.223 -0.022 0.000 2.013 11 L HA -0.157 4.183 4.340 0.000 0.000 0.212 11 L C 1.805 178.499 176.870 -0.294 0.000 1.073 11 L CA 1.840 56.567 54.840 -0.188 0.000 0.753 11 L CB -0.599 41.288 42.059 -0.286 0.000 0.890 11 L HN 0.190 nan 8.230 nan 0.000 0.432 12 F N -0.867 119.082 119.950 -0.001 0.000 2.661 12 F HA 0.016 4.543 4.527 0.000 0.000 0.298 12 F C 2.301 178.100 175.800 -0.002 0.000 1.137 12 F CA 0.679 58.678 58.000 -0.002 0.000 1.454 12 F CB -0.189 38.813 39.000 0.004 0.000 1.103 12 F HN 0.240 nan 8.300 nan 0.000 0.577 13 Q N -0.170 119.697 119.800 0.111 0.000 2.352 13 Q HA -0.010 4.330 4.340 0.000 0.000 0.212 13 Q C 0.489 176.501 176.000 0.020 0.000 0.888 13 Q CA -0.153 55.691 55.803 0.068 0.000 0.934 13 Q CB 0.219 28.995 28.738 0.063 0.000 1.093 13 Q HN 0.308 nan 8.270 nan 0.000 0.523 14 E N 2.562 122.755 120.200 -0.013 0.000 2.734 14 E HA -0.145 4.205 4.350 0.000 0.000 0.235 14 E C -0.800 175.783 176.600 -0.028 0.000 1.107 14 E CA -0.188 56.192 56.400 -0.034 0.000 0.951 14 E CB 0.139 29.795 29.700 -0.073 0.000 0.955 14 E HN -0.000 nan 8.360 nan 0.000 0.515 15 D N 4.169 124.559 120.400 -0.016 0.000 2.422 15 D HA -0.064 4.576 4.640 0.000 0.000 0.263 15 D C 0.043 176.330 176.300 -0.022 0.000 1.334 15 D CA 0.173 54.165 54.000 -0.013 0.000 1.105 15 D CB -0.090 40.707 40.800 -0.006 0.000 1.107 15 D HN 0.491 nan 8.370 nan 0.000 0.522 16 N N 1.896 120.578 118.700 -0.029 0.000 2.238 16 N HA 0.142 4.882 4.740 0.000 0.000 0.235 16 N C 1.304 176.794 175.510 -0.033 0.000 1.209 16 N CA -0.019 53.009 53.050 -0.036 0.000 0.879 16 N CB 0.379 38.835 38.487 -0.052 0.000 1.136 16 N HN 0.268 nan 8.380 nan 0.000 0.517 17 G N 0.433 109.219 108.800 -0.023 0.000 2.200 17 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 17 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 17 G C -0.259 174.624 174.900 -0.028 0.000 0.993 17 G CA 0.583 45.672 45.100 -0.019 0.000 0.701 17 G HN 0.406 nan 8.290 nan 0.000 0.524 18 L N 1.777 122.976 121.223 -0.040 0.000 2.371 18 L HA 0.379 4.719 4.340 0.000 0.000 0.272 18 L C -1.087 175.755 176.870 -0.047 0.000 1.124 18 L CA -1.863 52.938 54.840 -0.065 0.000 0.816 18 L CB 0.899 42.905 42.059 -0.088 0.000 1.129 18 L HN 0.021 nan 8.230 nan 0.000 0.448 19 P HA -0.014 nan 4.420 nan 0.000 0.279 19 P C 0.748 178.041 177.300 -0.012 0.000 1.239 19 P CA -0.259 62.832 63.100 -0.016 0.000 0.789 19 P CB 1.720 33.415 31.700 -0.008 0.000 0.933 20 V N 3.303 123.279 119.914 0.103 0.000 2.511 20 V HA -0.268 3.852 4.120 0.000 0.000 0.257 20 V C 2.211 178.407 176.094 0.171 0.000 1.088 20 V CA 2.488 64.878 62.300 0.150 0.000 1.098 20 V CB -1.511 30.392 31.823 0.133 0.000 0.674 20 V HN 0.732 nan 8.190 nan 0.000 0.470 21 H N -1.422 117.684 119.070 0.060 0.000 2.556 21 H HA 0.105 4.661 4.556 0.000 0.000 0.268 21 H C 1.470 176.827 175.328 0.050 0.000 0.996 21 H CA 1.070 57.155 56.048 0.062 0.000 1.157 21 H CB -0.084 29.712 29.762 0.056 0.000 1.355 21 H HN 0.528 nan 8.280 nan 0.000 0.597 22 L N -0.315 120.743 121.223 -0.275 0.000 2.993 22 L HA 0.182 4.522 4.340 0.000 0.000 0.264 22 L C 2.091 178.894 176.870 -0.112 0.000 1.154 22 L CA -0.059 54.641 54.840 -0.233 0.000 0.972 22 L CB 0.394 42.208 42.059 -0.408 0.000 1.373 22 L HN -0.026 nan 8.230 nan 0.000 0.564 23 K N 1.127 121.498 120.400 -0.048 0.000 2.519 23 K HA -0.051 4.269 4.320 0.000 0.000 0.196 23 K C 1.754 178.238 176.600 -0.194 0.000 1.041 23 K CA 0.978 57.227 56.287 -0.064 0.000 0.954 23 K CB 0.022 32.546 32.500 0.041 0.000 0.774 23 K HN 0.334 nan 8.250 nan 0.000 0.480 24 G N -0.368 108.418 108.800 -0.023 0.000 2.712 24 G HA2 0.263 4.223 3.960 0.000 0.000 0.212 24 G HA3 0.263 4.223 3.960 0.000 0.000 0.212 24 G C 0.467 175.299 174.900 -0.114 0.000 1.142 24 G CA 0.342 45.392 45.100 -0.083 0.000 0.789 24 G HN 0.545 nan 8.290 nan 0.000 0.535 25 G N -1.474 107.270 108.800 -0.093 0.000 2.270 25 G HA2 0.372 4.332 3.960 0.000 0.000 0.268 25 G HA3 0.372 4.332 3.960 0.000 0.000 0.268 25 G C 0.811 175.685 174.900 -0.044 0.000 1.312 25 G CA 0.217 45.272 45.100 -0.075 0.000 1.050 25 G HN 0.871 nan 8.290 nan 0.000 0.474 26 A N -1.082 121.720 122.820 -0.030 0.000 2.014 26 A HA 0.243 4.563 4.320 0.000 0.000 0.218 26 A C 2.469 180.057 177.584 0.007 0.000 1.163 26 A CA 2.919 54.946 52.037 -0.016 0.000 0.652 26 A CB -0.953 18.039 19.000 -0.013 0.000 0.808 26 A HN 1.287 nan 8.150 nan 0.000 0.449 27 T N 0.661 115.225 114.554 0.016 0.000 2.652 27 T HA -0.155 4.195 4.350 0.000 0.000 0.267 27 T C 1.468 176.202 174.700 0.056 0.000 1.039 27 T CA 1.714 63.836 62.100 0.036 0.000 1.153 27 T CB -0.519 68.375 68.868 0.042 0.000 0.863 27 T HN 0.500 nan 8.240 nan 0.000 0.428 28 D N 1.190 121.624 120.400 0.057 0.000 2.157 28 D HA -0.127 4.513 4.640 0.000 0.000 0.191 28 D C 2.148 178.508 176.300 0.100 0.000 1.004 28 D CA 0.980 55.028 54.000 0.081 0.000 0.854 28 D CB -0.518 40.310 40.800 0.047 0.000 0.936 28 D HN 0.416 nan 8.370 nan 0.000 0.446 29 N N 0.185 118.915 118.700 0.049 0.000 2.043 29 N HA -0.132 4.608 4.740 0.000 0.000 0.193 29 N C 2.138 177.737 175.510 0.148 0.000 1.037 29 N CA 0.881 53.968 53.050 0.062 0.000 0.851 29 N CB -0.201 38.293 38.487 0.012 0.000 1.027 29 N HN 0.237 nan 8.380 nan 0.000 0.422 30 I N 1.025 121.654 120.570 0.098 0.000 2.127 30 I HA -0.274 3.896 4.170 0.000 0.000 0.241 30 I C 2.377 178.557 176.117 0.105 0.000 1.075 30 I CA 0.863 62.217 61.300 0.090 0.000 1.334 30 I CB -0.263 37.771 38.000 0.056 0.000 1.040 30 I HN 0.076 nan 8.210 nan 0.000 0.405 31 L N 0.198 121.487 121.223 0.110 0.000 2.012 31 L HA -0.283 4.057 4.340 0.000 0.000 0.210 31 L C 2.514 179.459 176.870 0.125 0.000 1.073 31 L CA 1.967 56.868 54.840 0.101 0.000 0.748 31 L CB -1.075 41.046 42.059 0.103 0.000 0.891 31 L HN 0.309 nan 8.230 nan 0.000 0.431 32 Y N -0.030 120.305 120.300 0.059 0.000 2.165 32 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 32 Y C 2.671 178.602 175.900 0.052 0.000 1.155 32 Y CA 1.822 59.966 58.100 0.073 0.000 1.164 32 Y CB -0.138 38.394 38.460 0.120 0.000 0.978 32 Y HN 0.095 nan 8.280 nan 0.000 0.513 33 R N -0.404 120.186 120.500 0.150 0.000 2.075 33 R HA -0.121 4.219 4.340 0.000 0.000 0.232 33 R C 2.200 178.464 176.300 -0.061 0.000 1.126 33 R CA 1.585 57.703 56.100 0.030 0.000 0.963 33 R CB -0.576 29.807 30.300 0.138 0.000 0.858 33 R HN 0.277 nan 8.270 nan 0.000 0.435 34 V N 0.542 120.445 119.914 -0.019 0.000 2.255 34 V HA -0.295 3.825 4.120 0.000 0.000 0.247 34 V C 2.155 178.210 176.094 -0.064 0.000 1.051 34 V CA 2.370 64.654 62.300 -0.026 0.000 1.018 34 V CB -0.750 31.072 31.823 -0.002 0.000 0.641 34 V HN 0.416 nan 8.190 nan 0.000 0.445 35 T N -0.143 114.359 114.554 -0.087 0.000 2.607 35 T HA -0.328 4.022 4.350 0.000 0.000 0.267 35 T C 1.909 176.514 174.700 -0.159 0.000 1.049 35 T CA 2.422 64.457 62.100 -0.109 0.000 1.162 35 T CB -0.411 68.390 68.868 -0.112 0.000 0.863 35 T HN 0.297 nan 8.240 nan 0.000 0.424 36 M N 1.171 120.593 119.600 -0.296 0.000 2.149 36 M HA -0.093 4.387 4.480 0.000 0.000 0.261 36 M C 2.239 178.449 176.300 -0.150 0.000 1.064 36 M CA 1.618 56.741 55.300 -0.295 0.000 1.102 36 M CB -1.153 31.119 32.600 -0.548 0.000 1.369 36 M HN 0.180 nan 8.290 nan 0.000 0.408 37 T N 0.625 115.108 114.554 -0.119 0.000 2.674 37 T HA -0.115 4.235 4.350 0.000 0.000 0.265 37 T C 1.830 176.504 174.700 -0.044 0.000 1.039 37 T CA 1.749 63.813 62.100 -0.060 0.000 1.150 37 T CB -0.435 68.408 68.868 -0.041 0.000 0.864 37 T HN 0.374 nan 8.240 nan 0.000 0.427 38 L N 0.442 121.638 121.223 -0.045 0.000 2.013 38 L HA -0.187 4.153 4.340 0.000 0.000 0.212 38 L C 3.005 179.866 176.870 -0.016 0.000 1.073 38 L CA 1.191 56.015 54.840 -0.026 0.000 0.753 38 L CB -0.809 41.234 42.059 -0.026 0.000 0.890 38 L HN 0.404 nan 8.230 nan 0.000 0.432 39 C N -0.175 119.105 119.300 -0.033 0.000 2.413 39 C HA -0.192 4.268 4.460 0.000 0.000 0.277 39 C C 2.781 177.768 174.990 -0.004 0.000 1.228 39 C CA 0.799 59.804 59.018 -0.021 0.000 1.731 39 C CB -0.847 26.867 27.740 -0.043 0.000 2.042 39 C HN 0.413 nan 8.230 nan 0.000 0.468 40 L N 0.502 121.717 121.223 -0.015 0.000 2.017 40 L HA -0.032 4.308 4.340 0.000 0.000 0.208 40 L C 2.832 179.715 176.870 0.022 0.000 1.073 40 L CA 1.807 56.649 54.840 0.002 0.000 0.745 40 L CB -1.293 40.762 42.059 -0.007 0.000 0.894 40 L HN 0.527 nan 8.230 nan 0.000 0.432 41 G N -0.135 108.674 108.800 0.015 0.000 2.459 41 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 41 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 41 G C 1.601 176.545 174.900 0.074 0.000 1.183 41 G CA 0.786 45.902 45.100 0.027 0.000 0.776 41 G HN 0.480 nan 8.290 nan 0.000 0.552 42 G N 0.027 108.872 108.800 0.074 0.000 2.442 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 42 G C 1.847 176.829 174.900 0.137 0.000 1.141 42 G CA 1.813 46.994 45.100 0.134 0.000 0.763 42 G HN 0.403 nan 8.290 nan 0.000 0.554 43 T N 1.215 115.817 114.554 0.080 0.000 2.746 43 T HA -0.029 4.321 4.350 0.000 0.000 0.267 43 T C 2.405 177.155 174.700 0.083 0.000 1.039 43 T CA 0.892 63.029 62.100 0.061 0.000 1.142 43 T CB -0.178 68.713 68.868 0.039 0.000 0.866 43 T HN 0.160 nan 8.240 nan 0.000 0.444 44 L N -0.306 120.978 121.223 0.101 0.000 1.994 44 L HA -0.109 4.231 4.340 0.000 0.000 0.208 44 L C 2.420 179.407 176.870 0.194 0.000 1.071 44 L CA 1.616 56.527 54.840 0.118 0.000 0.745 44 L CB -0.677 41.438 42.059 0.093 0.000 0.892 44 L HN 0.252 nan 8.230 nan 0.000 0.431 45 Y N 1.553 121.895 120.300 0.070 0.000 2.151 45 Y HA -0.351 4.199 4.550 0.000 0.000 0.284 45 Y C 2.962 178.962 175.900 0.168 0.000 1.166 45 Y CA 1.484 59.656 58.100 0.120 0.000 1.163 45 Y CB -0.712 37.790 38.460 0.070 0.000 0.974 45 Y HN 0.326 nan 8.280 nan 0.000 0.511 46 S N -0.267 115.418 115.700 -0.026 0.000 2.368 46 S HA -0.215 4.255 4.470 0.000 0.000 0.225 46 S C 2.165 176.733 174.600 -0.053 0.000 1.030 46 S CA 1.531 59.646 58.200 -0.141 0.000 0.999 46 S CB -1.146 62.020 63.200 -0.056 0.000 0.844 46 S HN 0.505 nan 8.310 nan 0.000 0.459 47 L N -0.176 121.072 121.223 0.042 0.000 2.083 47 L HA -0.083 4.257 4.340 0.000 0.000 0.209 47 L C 2.673 179.620 176.870 0.127 0.000 1.083 47 L CA 1.766 56.649 54.840 0.073 0.000 0.752 47 L CB -0.691 41.423 42.059 0.092 0.000 0.899 47 L HN 0.347 nan 8.230 nan 0.000 0.433 48 Y N 0.284 120.600 120.300 0.026 0.000 2.114 48 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 48 Y C 2.651 178.588 175.900 0.060 0.000 1.143 48 Y CA 1.422 59.567 58.100 0.075 0.000 1.135 48 Y CB -0.861 37.680 38.460 0.136 0.000 0.980 48 Y HN 0.149 nan 8.280 nan 0.000 0.499 49 C N 1.042 120.213 119.300 -0.214 0.000 2.413 49 C HA -0.176 4.284 4.460 0.000 0.000 0.277 49 C C 2.901 177.829 174.990 -0.103 0.000 1.265 49 C CA 1.018 59.846 59.018 -0.318 0.000 1.752 49 C CB -1.688 25.797 27.740 -0.426 0.000 1.998 49 C HN 0.735 nan 8.230 nan 0.000 0.489 50 L N 1.912 123.101 121.223 -0.057 0.000 2.046 50 L HA -0.036 4.304 4.340 0.000 0.000 0.208 50 L C 2.385 179.267 176.870 0.020 0.000 1.077 50 L CA 2.632 57.464 54.840 -0.012 0.000 0.747 50 L CB -1.678 40.374 42.059 -0.011 0.000 0.896 50 L HN 0.399 nan 8.230 nan 0.000 0.432 51 G N -0.502 108.325 108.800 0.045 0.000 2.459 51 G HA2 -0.378 3.582 3.960 0.000 0.000 0.217 51 G HA3 -0.378 3.582 3.960 0.000 0.000 0.217 51 G C 1.341 176.328 174.900 0.145 0.000 1.183 51 G CA 0.837 45.999 45.100 0.104 0.000 0.776 51 G HN 0.650 nan 8.290 nan 0.000 0.552 52 W N 1.714 122.943 121.300 -0.118 0.000 2.318 52 W HA -0.048 4.612 4.660 0.000 0.000 0.313 52 W C 2.744 179.303 176.519 0.067 0.000 1.221 52 W CA 2.513 59.817 57.345 -0.067 0.000 1.266 52 W CB -0.064 29.195 29.460 -0.336 0.000 1.150 52 W HN 0.242 nan 8.180 nan 0.000 0.496 53 A N -0.830 122.187 122.820 0.329 0.000 2.119 53 A HA -0.060 4.260 4.320 0.000 0.000 0.216 53 A C 1.878 179.447 177.584 -0.025 0.000 1.152 53 A CA 1.552 53.712 52.037 0.205 0.000 0.708 53 A CB -0.841 18.301 19.000 0.237 0.000 0.805 53 A HN 0.226 nan 8.150 nan 0.000 0.460 54 S N -0.921 114.721 115.700 -0.097 0.000 2.453 54 S HA 0.134 4.604 4.470 0.000 0.000 0.231 54 S C -0.068 174.186 174.600 -0.577 0.000 1.005 54 S CA 0.510 58.519 58.200 -0.317 0.000 0.949 54 S CB -0.246 62.728 63.200 -0.376 0.000 0.774 54 S HN 0.457 nan 8.310 nan 0.000 0.510 55 F N 2.016 121.856 119.950 -0.183 0.000 2.469 55 F HA 0.441 4.968 4.527 0.000 0.000 0.332 55 F C -2.217 173.337 175.800 -0.411 0.000 1.103 55 F CA -2.767 55.066 58.000 -0.278 0.000 0.979 55 F CB 0.966 39.779 39.000 -0.313 0.000 1.137 55 F HN -0.128 nan 8.300 nan 0.000 0.463 56 P HA 0.121 nan 4.420 nan 0.000 0.271 56 P C -0.768 176.239 177.300 -0.488 0.000 1.218 56 P CA -0.071 62.902 63.100 -0.211 0.000 0.780 56 P CB 0.892 32.530 31.700 -0.105 0.000 0.901 57 H N 0.423 119.394 119.070 -0.166 0.000 2.492 57 H HA 0.187 4.743 4.556 0.000 0.000 0.264 57 H C 0.288 175.584 175.328 -0.054 0.000 1.150 57 H CA -0.513 55.454 56.048 -0.135 0.000 0.962 57 H CB 0.110 29.763 29.762 -0.181 0.000 1.766 57 H HN 0.263 nan 8.280 nan 0.000 0.589 58 K N 0.000 120.389 120.400 -0.019 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 58 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543