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 2eik_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 39.005 39.000 0.008 0.000 1.145 2 E N 0.378 120.686 120.200 0.181 0.000 2.277 2 E HA 0.291 4.641 4.350 0.000 0.000 0.266 2 E C -1.253 175.414 176.600 0.111 0.000 0.901 2 E CA -1.232 55.232 56.400 0.106 0.000 0.782 2 E CB 2.205 31.934 29.700 0.049 0.000 1.228 2 E HN 0.379 nan 8.360 nan 0.000 0.424 3 N N 2.145 120.892 118.700 0.078 0.000 2.399 3 N HA 0.019 4.759 4.740 0.000 0.000 0.259 3 N C -0.387 175.158 175.510 0.058 0.000 1.160 3 N CA 0.133 53.224 53.050 0.067 0.000 0.946 3 N CB 0.328 38.844 38.487 0.048 0.000 1.156 3 N HN 0.305 nan 8.380 nan 0.000 0.489 4 R N 3.253 123.793 120.500 0.067 0.000 2.633 4 R HA 0.158 4.498 4.340 0.000 0.000 0.348 4 R C 1.086 177.423 176.300 0.062 0.000 1.100 4 R CA -0.224 55.910 56.100 0.057 0.000 1.068 4 R CB -0.453 29.881 30.300 0.058 0.000 1.351 4 R HN 0.319 nan 8.270 nan 0.000 0.575 5 V N 0.815 120.764 119.914 0.059 0.000 2.358 5 V HA -0.217 3.903 4.120 0.000 0.000 0.246 5 V C 2.517 178.649 176.094 0.064 0.000 1.047 5 V CA 2.166 64.503 62.300 0.062 0.000 1.035 5 V CB -0.582 31.269 31.823 0.046 0.000 0.658 5 V HN 0.332 nan 8.190 nan 0.000 0.452 6 A N -0.005 122.844 122.820 0.049 0.000 1.948 6 A HA -0.293 4.027 4.320 0.000 0.000 0.220 6 A C 2.165 179.776 177.584 0.044 0.000 1.177 6 A CA 2.187 54.249 52.037 0.042 0.000 0.636 6 A CB -0.463 18.555 19.000 0.030 0.000 0.815 6 A HN 0.674 nan 8.150 nan 0.000 0.449 7 E N -0.505 119.721 120.200 0.043 0.000 2.047 7 E HA -0.165 4.185 4.350 0.000 0.000 0.191 7 E C 1.952 178.580 176.600 0.047 0.000 0.987 7 E CA 1.072 57.491 56.400 0.032 0.000 0.799 7 E CB -0.141 29.574 29.700 0.026 0.000 0.752 7 E HN 0.284 nan 8.360 nan 0.000 0.449 8 K N 1.148 121.606 120.400 0.097 0.000 2.097 8 K HA -0.132 4.188 4.320 0.000 0.000 0.206 8 K C 2.075 178.838 176.600 0.272 0.000 1.049 8 K CA 1.170 57.578 56.287 0.201 0.000 0.933 8 K CB -0.291 32.353 32.500 0.241 0.000 0.717 8 K HN 0.250 nan 8.250 nan 0.000 0.442 9 Q N 0.337 120.237 119.800 0.167 0.000 2.084 9 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 9 Q C 2.178 178.242 176.000 0.107 0.000 0.978 9 Q CA 1.432 57.321 55.803 0.144 0.000 0.844 9 Q CB -0.118 28.670 28.738 0.082 0.000 0.898 9 Q HN 0.268 nan 8.270 nan 0.000 0.426 10 K N 0.739 121.173 120.400 0.056 0.000 2.026 10 K HA -0.186 4.134 4.320 0.000 0.000 0.208 10 K C 2.077 178.660 176.600 -0.028 0.000 1.048 10 K CA 0.926 57.221 56.287 0.014 0.000 0.929 10 K CB -0.127 32.373 32.500 -0.000 0.000 0.713 10 K HN 0.099 nan 8.250 nan 0.000 0.439 11 L N 0.499 121.672 121.223 -0.084 0.000 2.046 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 1.646 178.300 176.870 -0.359 0.000 1.077 11 L CA 1.764 56.445 54.840 -0.266 0.000 0.747 11 L CB -0.411 41.395 42.059 -0.422 0.000 0.896 11 L HN 0.178 nan 8.230 nan 0.000 0.432 12 F N -1.021 118.927 119.950 -0.002 0.000 2.780 12 F HA 0.071 4.598 4.527 0.000 0.000 0.299 12 F C 2.103 177.900 175.800 -0.004 0.000 1.146 12 F CA 0.360 58.358 58.000 -0.004 0.000 1.428 12 F CB -0.071 38.929 39.000 0.000 0.000 1.115 12 F HN 0.202 nan 8.300 nan 0.000 0.583 13 Q N -0.132 119.736 119.800 0.113 0.000 2.247 13 Q HA 0.033 4.373 4.340 0.000 0.000 0.211 13 Q C 0.273 176.289 176.000 0.027 0.000 0.861 13 Q CA -0.135 55.711 55.803 0.071 0.000 0.949 13 Q CB 0.396 29.172 28.738 0.062 0.000 1.115 13 Q HN 0.321 nan 8.270 nan 0.000 0.507 14 E N 2.081 122.279 120.200 -0.004 0.000 2.415 14 E HA -0.087 4.263 4.350 0.000 0.000 0.260 14 E C -0.746 175.845 176.600 -0.014 0.000 1.016 14 E CA -0.116 56.270 56.400 -0.024 0.000 0.924 14 E CB 0.418 30.081 29.700 -0.061 0.000 0.961 14 E HN -0.016 nan 8.360 nan 0.000 0.459 15 D N 3.842 124.237 120.400 -0.009 0.000 2.541 15 D HA -0.023 4.617 4.640 0.000 0.000 0.231 15 D C 0.128 176.420 176.300 -0.012 0.000 1.163 15 D CA -0.010 53.987 54.000 -0.006 0.000 1.077 15 D CB -0.180 40.619 40.800 -0.002 0.000 1.110 15 D HN 0.414 nan 8.370 nan 0.000 0.499 16 N N 1.611 120.301 118.700 -0.016 0.000 2.187 16 N HA 0.128 4.868 4.740 0.000 0.000 0.212 16 N C 1.382 176.881 175.510 -0.018 0.000 1.152 16 N CA 0.113 53.150 53.050 -0.022 0.000 0.872 16 N CB 0.335 38.801 38.487 -0.034 0.000 1.025 16 N HN 0.244 nan 8.380 nan 0.000 0.514 17 G N 0.402 109.196 108.800 -0.010 0.000 2.166 17 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 17 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 17 G C -0.339 174.552 174.900 -0.014 0.000 0.986 17 G CA 0.507 45.602 45.100 -0.008 0.000 0.683 17 G HN 0.381 nan 8.290 nan 0.000 0.527 18 L N 2.005 123.215 121.223 -0.022 0.000 2.349 18 L HA 0.391 4.731 4.340 0.000 0.000 0.275 18 L C -1.047 175.804 176.870 -0.032 0.000 1.115 18 L CA -1.979 52.834 54.840 -0.045 0.000 0.820 18 L CB 0.832 42.854 42.059 -0.061 0.000 1.135 18 L HN 0.003 nan 8.230 nan 0.000 0.445 19 P HA -0.046 nan 4.420 nan 0.000 0.271 19 P C 0.849 178.147 177.300 -0.003 0.000 1.218 19 P CA -0.168 62.932 63.100 -0.000 0.000 0.780 19 P CB 1.411 33.137 31.700 0.043 0.000 0.901 20 V N 2.900 122.866 119.914 0.087 0.000 2.439 20 V HA -0.272 3.848 4.120 0.000 0.000 0.253 20 V C 2.337 178.493 176.094 0.103 0.000 1.074 20 V CA 2.514 64.874 62.300 0.101 0.000 1.076 20 V CB -1.504 30.358 31.823 0.067 0.000 0.664 20 V HN 0.739 nan 8.190 nan 0.000 0.461 21 H N -1.172 117.901 119.070 0.005 0.000 2.559 21 H HA 0.058 4.614 4.556 0.000 0.000 0.273 21 H C 1.409 176.742 175.328 0.007 0.000 1.000 21 H CA 1.170 57.217 56.048 -0.001 0.000 1.195 21 H CB -0.159 29.582 29.762 -0.035 0.000 1.368 21 H HN 0.523 nan 8.280 nan 0.000 0.592 22 L N -0.193 120.820 121.223 -0.351 0.000 3.086 22 L HA 0.193 4.533 4.340 0.000 0.000 0.274 22 L C 1.938 178.752 176.870 -0.092 0.000 1.184 22 L CA -0.068 54.615 54.840 -0.261 0.000 1.002 22 L CB 0.422 42.227 42.059 -0.423 0.000 1.383 22 L HN -0.010 nan 8.230 nan 0.000 0.582 23 K N 1.148 121.548 120.400 0.000 0.000 2.555 23 K HA -0.004 4.316 4.320 0.000 0.000 0.193 23 K C 1.734 178.317 176.600 -0.030 0.000 1.032 23 K CA 0.887 57.197 56.287 0.038 0.000 1.004 23 K CB 0.111 32.712 32.500 0.167 0.000 0.804 23 K HN 0.305 nan 8.250 nan 0.000 0.496 24 G N -0.390 108.466 108.800 0.094 0.000 2.683 24 G HA2 0.303 4.263 3.960 0.000 0.000 0.213 24 G HA3 0.303 4.263 3.960 0.000 0.000 0.213 24 G C 0.439 175.304 174.900 -0.057 0.000 1.142 24 G CA 0.298 45.409 45.100 0.017 0.000 0.793 24 G HN 0.543 nan 8.290 nan 0.000 0.534 25 G N -1.567 107.209 108.800 -0.040 0.000 2.316 25 G HA2 0.383 4.343 3.960 0.000 0.000 0.349 25 G HA3 0.383 4.343 3.960 0.000 0.000 0.349 25 G C 0.845 175.737 174.900 -0.014 0.000 1.274 25 G CA 0.216 45.292 45.100 -0.040 0.000 1.018 25 G HN 0.907 nan 8.290 nan 0.000 0.486 26 A N -1.060 121.755 122.820 -0.009 0.000 2.024 26 A HA 0.117 4.437 4.320 0.000 0.000 0.220 26 A C 2.502 180.100 177.584 0.024 0.000 1.164 26 A CA 3.178 55.218 52.037 0.006 0.000 0.643 26 A CB -1.030 17.972 19.000 0.003 0.000 0.806 26 A HN 1.414 nan 8.150 nan 0.000 0.451 27 T N 0.406 114.976 114.554 0.027 0.000 2.746 27 T HA -0.131 4.219 4.350 0.000 0.000 0.267 27 T C 1.453 176.191 174.700 0.063 0.000 1.039 27 T CA 1.547 63.672 62.100 0.042 0.000 1.142 27 T CB -0.428 68.465 68.868 0.043 0.000 0.866 27 T HN 0.511 nan 8.240 nan 0.000 0.444 28 D N 1.280 121.718 120.400 0.063 0.000 2.123 28 D HA -0.082 4.558 4.640 0.000 0.000 0.196 28 D C 2.160 178.532 176.300 0.119 0.000 0.992 28 D CA 0.802 54.852 54.000 0.084 0.000 0.833 28 D CB -0.513 40.315 40.800 0.048 0.000 0.954 28 D HN 0.400 nan 8.370 nan 0.000 0.455 29 N N 0.534 119.287 118.700 0.088 0.000 2.069 29 N HA -0.114 4.626 4.740 0.000 0.000 0.191 29 N C 2.157 177.772 175.510 0.174 0.000 1.031 29 N CA 0.766 53.899 53.050 0.139 0.000 0.852 29 N CB -0.091 38.443 38.487 0.079 0.000 1.018 29 N HN 0.245 nan 8.380 nan 0.000 0.423 30 I N 0.936 121.568 120.570 0.103 0.000 2.142 30 I HA -0.257 3.913 4.170 0.000 0.000 0.240 30 I C 2.404 178.564 176.117 0.071 0.000 1.078 30 I CA 0.772 62.115 61.300 0.071 0.000 1.343 30 I CB -0.264 37.764 38.000 0.046 0.000 1.046 30 I HN 0.071 nan 8.210 nan 0.000 0.405 31 L N 0.282 121.560 121.223 0.091 0.000 2.042 31 L HA -0.276 4.064 4.340 0.000 0.000 0.210 31 L C 2.495 179.430 176.870 0.108 0.000 1.076 31 L CA 1.903 56.795 54.840 0.087 0.000 0.749 31 L CB -1.018 41.099 42.059 0.097 0.000 0.893 31 L HN 0.280 nan 8.230 nan 0.000 0.432 32 Y N 0.483 120.817 120.300 0.057 0.000 2.097 32 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 32 Y C 2.679 178.611 175.900 0.053 0.000 1.152 32 Y CA 2.013 60.158 58.100 0.075 0.000 1.136 32 Y CB -0.379 38.146 38.460 0.109 0.000 0.975 32 Y HN 0.130 nan 8.280 nan 0.000 0.498 33 R N -0.595 119.769 120.500 -0.227 0.000 2.120 33 R HA -0.109 4.231 4.340 0.000 0.000 0.234 33 R C 2.206 178.392 176.300 -0.191 0.000 1.123 33 R CA 1.444 57.371 56.100 -0.288 0.000 0.975 33 R CB -0.480 29.771 30.300 -0.082 0.000 0.866 33 R HN 0.296 nan 8.270 nan 0.000 0.446 34 V N 0.233 120.087 119.914 -0.099 0.000 2.307 34 V HA -0.223 3.897 4.120 0.000 0.000 0.245 34 V C 2.068 178.116 176.094 -0.077 0.000 1.045 34 V CA 2.191 64.452 62.300 -0.064 0.000 1.024 34 V CB -0.546 31.263 31.823 -0.023 0.000 0.651 34 V HN 0.387 nan 8.190 nan 0.000 0.449 35 T N -0.019 114.489 114.554 -0.078 0.000 2.652 35 T HA -0.291 4.059 4.350 0.000 0.000 0.267 35 T C 1.915 176.556 174.700 -0.099 0.000 1.039 35 T CA 2.246 64.310 62.100 -0.059 0.000 1.153 35 T CB -0.373 68.487 68.868 -0.014 0.000 0.863 35 T HN 0.286 nan 8.240 nan 0.000 0.428 36 M N 1.323 120.794 119.600 -0.214 0.000 2.117 36 M HA -0.068 4.412 4.480 0.000 0.000 0.262 36 M C 2.255 178.474 176.300 -0.135 0.000 1.065 36 M CA 1.584 56.754 55.300 -0.216 0.000 1.114 36 M CB -1.115 31.215 32.600 -0.450 0.000 1.361 36 M HN 0.139 nan 8.290 nan 0.000 0.408 37 T N 0.543 115.015 114.554 -0.136 0.000 2.746 37 T HA -0.094 4.256 4.350 0.000 0.000 0.267 37 T C 1.798 176.469 174.700 -0.047 0.000 1.039 37 T CA 1.586 63.638 62.100 -0.081 0.000 1.142 37 T CB -0.358 68.465 68.868 -0.074 0.000 0.866 37 T HN 0.369 nan 8.240 nan 0.000 0.444 38 L N 0.265 121.462 121.223 -0.044 0.000 2.083 38 L HA -0.106 4.234 4.340 0.000 0.000 0.209 38 L C 2.873 179.742 176.870 -0.002 0.000 1.083 38 L CA 0.860 55.689 54.840 -0.019 0.000 0.752 38 L CB -0.602 41.448 42.059 -0.015 0.000 0.899 38 L HN 0.389 nan 8.230 nan 0.000 0.433 39 C N -0.239 119.054 119.300 -0.012 0.000 2.462 39 C HA -0.137 4.323 4.460 0.000 0.000 0.278 39 C C 2.717 177.714 174.990 0.013 0.000 1.253 39 C CA 0.517 59.537 59.018 0.002 0.000 1.713 39 C CB -0.755 26.981 27.740 -0.006 0.000 2.049 39 C HN 0.416 nan 8.230 nan 0.000 0.477 40 L N 0.807 122.030 121.223 0.000 0.000 2.056 40 L HA -0.018 4.322 4.340 0.000 0.000 0.207 40 L C 2.832 179.719 176.870 0.028 0.000 1.078 40 L CA 1.809 56.656 54.840 0.011 0.000 0.749 40 L CB -1.262 40.795 42.059 -0.002 0.000 0.901 40 L HN 0.513 nan 8.230 nan 0.000 0.433 41 G N -0.203 108.609 108.800 0.019 0.000 2.421 41 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 41 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 41 G C 1.615 176.566 174.900 0.085 0.000 1.171 41 G CA 0.705 45.825 45.100 0.033 0.000 0.775 41 G HN 0.474 nan 8.290 nan 0.000 0.543 42 G N 0.093 108.942 108.800 0.083 0.000 2.422 42 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 42 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 42 G C 1.823 176.806 174.900 0.138 0.000 1.146 42 G CA 1.739 46.923 45.100 0.139 0.000 0.769 42 G HN 0.392 nan 8.290 nan 0.000 0.547 43 T N 1.184 115.790 114.554 0.087 0.000 2.777 43 T HA 0.015 4.365 4.350 0.000 0.000 0.266 43 T C 2.424 177.179 174.700 0.091 0.000 1.040 43 T CA 0.699 62.840 62.100 0.069 0.000 1.141 43 T CB -0.174 68.722 68.868 0.047 0.000 0.868 43 T HN 0.145 nan 8.240 nan 0.000 0.444 44 L N -0.123 121.164 121.223 0.107 0.000 2.042 44 L HA -0.134 4.206 4.340 0.000 0.000 0.210 44 L C 2.434 179.431 176.870 0.211 0.000 1.076 44 L CA 1.536 56.453 54.840 0.128 0.000 0.749 44 L CB -0.573 41.547 42.059 0.101 0.000 0.893 44 L HN 0.265 nan 8.230 nan 0.000 0.432 45 Y N 1.126 121.474 120.300 0.079 0.000 2.165 45 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 45 Y C 2.920 178.911 175.900 0.152 0.000 1.155 45 Y CA 1.295 59.470 58.100 0.125 0.000 1.164 45 Y CB -0.615 37.889 38.460 0.073 0.000 0.978 45 Y HN 0.306 nan 8.280 nan 0.000 0.513 46 S N -0.242 115.437 115.700 -0.035 0.000 2.382 46 S HA -0.192 4.278 4.470 0.000 0.000 0.228 46 S C 2.139 176.704 174.600 -0.057 0.000 1.027 46 S CA 1.433 59.547 58.200 -0.143 0.000 0.991 46 S CB -1.066 62.096 63.200 -0.062 0.000 0.823 46 S HN 0.501 nan 8.310 nan 0.000 0.469 47 L N -0.207 121.040 121.223 0.040 0.000 2.046 47 L HA -0.078 4.262 4.340 0.000 0.000 0.208 47 L C 2.693 179.629 176.870 0.110 0.000 1.077 47 L CA 1.932 56.815 54.840 0.072 0.000 0.747 47 L CB -0.749 41.370 42.059 0.099 0.000 0.896 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 Y N 0.129 120.459 120.300 0.049 0.000 2.181 48 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 48 Y C 2.617 178.573 175.900 0.093 0.000 1.146 48 Y CA 1.350 59.507 58.100 0.096 0.000 1.164 48 Y CB -0.748 37.802 38.460 0.149 0.000 0.982 48 Y HN 0.134 nan 8.280 nan 0.000 0.515 49 C N 0.783 119.911 119.300 -0.288 0.000 2.425 49 C HA -0.160 4.300 4.460 0.000 0.000 0.277 49 C C 2.885 177.819 174.990 -0.094 0.000 1.280 49 C CA 1.062 59.881 59.018 -0.332 0.000 1.744 49 C CB -1.582 25.929 27.740 -0.381 0.000 1.989 49 C HN 0.733 nan 8.230 nan 0.000 0.491 50 L N 1.481 122.671 121.223 -0.055 0.000 2.017 50 L HA -0.041 4.299 4.340 0.000 0.000 0.208 50 L C 2.432 179.329 176.870 0.046 0.000 1.073 50 L CA 2.535 57.376 54.840 0.003 0.000 0.745 50 L CB -1.536 40.524 42.059 0.002 0.000 0.894 50 L HN 0.413 nan 8.230 nan 0.000 0.432 51 G N -0.691 108.145 108.800 0.060 0.000 2.440 51 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 51 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 51 G C 1.310 176.332 174.900 0.203 0.000 1.154 51 G CA 0.779 45.965 45.100 0.145 0.000 0.767 51 G HN 0.642 nan 8.290 nan 0.000 0.552 52 W N 1.598 122.834 121.300 -0.106 0.000 2.355 52 W HA 0.072 4.732 4.660 0.000 0.000 0.309 52 W C 2.747 179.359 176.519 0.155 0.000 1.206 52 W CA 2.264 59.595 57.345 -0.023 0.000 1.284 52 W CB -0.104 29.191 29.460 -0.276 0.000 1.145 52 W HN 0.220 nan 8.180 nan 0.000 0.502 53 A N -0.651 122.355 122.820 0.310 0.000 2.119 53 A HA -0.096 4.224 4.320 0.000 0.000 0.217 53 A C 1.917 179.494 177.584 -0.012 0.000 1.153 53 A CA 1.702 53.839 52.037 0.166 0.000 0.692 53 A CB -0.939 18.184 19.000 0.206 0.000 0.799 53 A HN 0.239 nan 8.150 nan 0.000 0.458 54 S N -0.959 114.721 115.700 -0.032 0.000 2.423 54 S HA 0.082 4.552 4.470 0.000 0.000 0.231 54 S C 0.125 174.446 174.600 -0.466 0.000 1.014 54 S CA 0.599 58.656 58.200 -0.238 0.000 0.965 54 S CB -0.282 62.747 63.200 -0.286 0.000 0.785 54 S HN 0.491 nan 8.310 nan 0.000 0.495 55 F N 1.776 121.587 119.950 -0.232 0.000 2.458 55 F HA 0.432 4.959 4.527 0.000 0.000 0.330 55 F C -2.198 173.305 175.800 -0.495 0.000 1.082 55 F CA -2.637 55.163 58.000 -0.334 0.000 0.995 55 F CB 0.828 39.611 39.000 -0.361 0.000 1.170 55 F HN -0.121 nan 8.300 nan 0.000 0.478 56 P HA 0.145 nan 4.420 nan 0.000 0.280 56 P C -0.848 176.181 177.300 -0.452 0.000 1.244 56 P CA -0.178 62.769 63.100 -0.255 0.000 0.784 56 P CB 0.765 32.386 31.700 -0.132 0.000 0.913 57 H N 1.497 120.460 119.070 -0.179 0.000 2.503 57 H HA 0.167 4.723 4.556 0.000 0.000 0.296 57 H C 0.489 175.778 175.328 -0.066 0.000 1.097 57 H CA -0.413 55.544 56.048 -0.152 0.000 1.055 57 H CB 0.010 29.645 29.762 -0.211 0.000 1.580 57 H HN 0.273 nan 8.280 nan 0.000 0.546 58 K N 0.000 120.384 120.400 -0.027 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.281 56.287 -0.009 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