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_J 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 0.381 120.703 120.200 0.203 0.000 2.277 2 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 2 E C -1.252 175.418 176.600 0.116 0.000 0.901 2 E CA -1.215 55.255 56.400 0.117 0.000 0.782 2 E CB 2.085 31.822 29.700 0.062 0.000 1.228 2 E HN 0.411 nan 8.360 nan 0.000 0.424 3 N N 2.203 120.950 118.700 0.078 0.000 2.399 3 N HA 0.017 4.757 4.740 -0.000 0.000 0.259 3 N C -0.356 175.188 175.510 0.057 0.000 1.160 3 N CA 0.238 53.326 53.050 0.064 0.000 0.946 3 N CB 0.341 38.854 38.487 0.044 0.000 1.156 3 N HN 0.335 nan 8.380 nan 0.000 0.489 4 R N 3.217 123.756 120.500 0.066 0.000 2.633 4 R HA 0.147 4.487 4.340 -0.000 0.000 0.348 4 R C 1.075 177.411 176.300 0.060 0.000 1.100 4 R CA -0.216 55.920 56.100 0.059 0.000 1.068 4 R CB -0.136 30.203 30.300 0.064 0.000 1.351 4 R HN 0.337 nan 8.270 nan 0.000 0.575 5 V N 0.953 120.899 119.914 0.054 0.000 2.343 5 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 5 V C 2.497 178.626 176.094 0.059 0.000 1.051 5 V CA 2.253 64.587 62.300 0.056 0.000 1.036 5 V CB -0.481 31.366 31.823 0.040 0.000 0.654 5 V HN 0.351 nan 8.190 nan 0.000 0.451 6 A N -0.344 122.503 122.820 0.046 0.000 1.940 6 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 6 A C 2.145 179.755 177.584 0.043 0.000 1.176 6 A CA 2.081 54.142 52.037 0.040 0.000 0.631 6 A CB -0.435 18.583 19.000 0.029 0.000 0.814 6 A HN 0.665 nan 8.150 nan 0.000 0.446 7 E N -0.486 119.740 120.200 0.043 0.000 2.047 7 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 7 E C 1.934 178.564 176.600 0.049 0.000 0.987 7 E CA 1.024 57.444 56.400 0.033 0.000 0.799 7 E CB -0.101 29.617 29.700 0.029 0.000 0.752 7 E HN 0.270 nan 8.360 nan 0.000 0.449 8 K N 1.007 121.464 120.400 0.095 0.000 2.097 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 8 K C 2.071 178.821 176.600 0.251 0.000 1.049 8 K CA 1.153 57.555 56.287 0.192 0.000 0.933 8 K CB -0.226 32.409 32.500 0.226 0.000 0.717 8 K HN 0.224 nan 8.250 nan 0.000 0.442 9 Q N 0.308 120.200 119.800 0.154 0.000 2.119 9 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 9 Q C 2.166 178.226 176.000 0.099 0.000 0.972 9 Q CA 1.300 57.184 55.803 0.135 0.000 0.847 9 Q CB -0.033 28.752 28.738 0.078 0.000 0.903 9 Q HN 0.215 nan 8.270 nan 0.000 0.433 10 K N 0.642 121.073 120.400 0.052 0.000 2.025 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 10 K C 2.087 178.669 176.600 -0.030 0.000 1.049 10 K CA 0.883 57.177 56.287 0.012 0.000 0.933 10 K CB -0.111 32.388 32.500 -0.001 0.000 0.714 10 K HN 0.115 nan 8.250 nan 0.000 0.438 11 L N 0.656 121.830 121.223 -0.082 0.000 2.042 11 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 11 L C 1.710 178.356 176.870 -0.374 0.000 1.076 11 L CA 1.779 56.462 54.840 -0.263 0.000 0.749 11 L CB -0.465 41.351 42.059 -0.405 0.000 0.893 11 L HN 0.133 nan 8.230 nan 0.000 0.432 12 F N -1.043 118.905 119.950 -0.004 0.000 2.780 12 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 12 F C 2.103 177.899 175.800 -0.006 0.000 1.146 12 F CA 0.373 58.369 58.000 -0.006 0.000 1.428 12 F CB -0.109 38.889 39.000 -0.002 0.000 1.115 12 F HN 0.203 nan 8.300 nan 0.000 0.583 13 Q N 0.008 119.869 119.800 0.102 0.000 2.247 13 Q HA 0.023 4.363 4.340 -0.000 0.000 0.211 13 Q C 0.338 176.350 176.000 0.020 0.000 0.861 13 Q CA -0.158 55.684 55.803 0.065 0.000 0.949 13 Q CB 0.365 29.137 28.738 0.057 0.000 1.115 13 Q HN 0.333 nan 8.270 nan 0.000 0.507 14 E N 2.038 122.230 120.200 -0.013 0.000 2.415 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.260 14 E C -0.589 175.999 176.600 -0.021 0.000 1.016 14 E CA -0.165 56.216 56.400 -0.032 0.000 0.924 14 E CB 0.458 30.115 29.700 -0.071 0.000 0.961 14 E HN -0.055 nan 8.360 nan 0.000 0.459 15 D N 3.979 124.370 120.400 -0.014 0.000 2.597 15 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 15 D C -0.085 176.205 176.300 -0.016 0.000 1.120 15 D CA 0.064 54.058 54.000 -0.010 0.000 1.083 15 D CB -0.422 40.375 40.800 -0.006 0.000 1.116 15 D HN 0.464 nan 8.370 nan 0.000 0.487 16 N N 0.620 119.307 118.700 -0.021 0.000 2.171 16 N HA 0.142 4.882 4.740 -0.000 0.000 0.212 16 N C 1.412 176.909 175.510 -0.023 0.000 1.184 16 N CA 0.115 53.149 53.050 -0.027 0.000 0.888 16 N CB 0.381 38.844 38.487 -0.040 0.000 1.038 16 N HN 0.165 nan 8.380 nan 0.000 0.517 17 G N 0.294 109.085 108.800 -0.015 0.000 2.166 17 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 17 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 17 G C -0.313 174.575 174.900 -0.021 0.000 0.986 17 G CA 0.460 45.553 45.100 -0.012 0.000 0.683 17 G HN 0.369 nan 8.290 nan 0.000 0.527 18 L N 2.189 123.394 121.223 -0.031 0.000 2.349 18 L HA 0.377 4.717 4.340 -0.000 0.000 0.275 18 L C -1.032 175.808 176.870 -0.050 0.000 1.115 18 L CA -1.907 52.899 54.840 -0.057 0.000 0.820 18 L CB 0.777 42.794 42.059 -0.070 0.000 1.135 18 L HN 0.012 nan 8.230 nan 0.000 0.445 19 P HA -0.037 nan 4.420 nan 0.000 0.271 19 P C 0.853 178.116 177.300 -0.061 0.000 1.218 19 P CA -0.216 62.858 63.100 -0.044 0.000 0.780 19 P CB 1.501 33.199 31.700 -0.004 0.000 0.901 20 V N 2.919 122.867 119.914 0.057 0.000 2.428 20 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 20 V C 2.324 178.465 176.094 0.077 0.000 1.080 20 V CA 2.537 64.887 62.300 0.084 0.000 1.083 20 V CB -1.520 30.341 31.823 0.063 0.000 0.665 20 V HN 0.733 nan 8.190 nan 0.000 0.461 21 H N -1.297 117.778 119.070 0.008 0.000 2.563 21 H HA 0.064 4.620 4.556 -0.000 0.000 0.272 21 H C 1.477 176.814 175.328 0.015 0.000 1.005 21 H CA 1.144 57.193 56.048 0.003 0.000 1.171 21 H CB -0.148 29.594 29.762 -0.033 0.000 1.351 21 H HN 0.518 nan 8.280 nan 0.000 0.602 22 L N -0.227 120.779 121.223 -0.362 0.000 3.086 22 L HA 0.178 4.518 4.340 -0.000 0.000 0.274 22 L C 1.943 178.762 176.870 -0.085 0.000 1.184 22 L CA -0.052 54.639 54.840 -0.247 0.000 1.002 22 L CB 0.412 42.231 42.059 -0.400 0.000 1.383 22 L HN -0.005 nan 8.230 nan 0.000 0.582 23 K N 1.059 121.461 120.400 0.003 0.000 2.574 23 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 23 K C 1.728 178.306 176.600 -0.037 0.000 1.035 23 K CA 0.898 57.209 56.287 0.041 0.000 0.982 23 K CB 0.087 32.695 32.500 0.181 0.000 0.795 23 K HN 0.288 nan 8.250 nan 0.000 0.491 24 G N -0.562 108.309 108.800 0.118 0.000 2.683 24 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 24 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 24 G C 0.433 175.305 174.900 -0.047 0.000 1.142 24 G CA 0.271 45.395 45.100 0.040 0.000 0.793 24 G HN 0.541 nan 8.290 nan 0.000 0.534 25 G N -1.572 107.207 108.800 -0.034 0.000 2.316 25 G HA2 0.382 4.342 3.960 -0.000 0.000 0.349 25 G HA3 0.382 4.342 3.960 -0.000 0.000 0.349 25 G C 0.829 175.725 174.900 -0.006 0.000 1.274 25 G CA 0.187 45.267 45.100 -0.035 0.000 1.018 25 G HN 0.908 nan 8.290 nan 0.000 0.486 26 A N -1.093 121.725 122.820 -0.003 0.000 2.024 26 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 26 A C 2.464 180.066 177.584 0.030 0.000 1.164 26 A CA 3.098 55.142 52.037 0.011 0.000 0.643 26 A CB -0.908 18.096 19.000 0.007 0.000 0.806 26 A HN 1.360 nan 8.150 nan 0.000 0.451 27 T N 0.212 114.786 114.554 0.033 0.000 2.821 27 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 27 T C 1.432 176.173 174.700 0.069 0.000 1.046 27 T CA 1.502 63.630 62.100 0.047 0.000 1.139 27 T CB -0.385 68.510 68.868 0.046 0.000 0.871 27 T HN 0.493 nan 8.240 nan 0.000 0.454 28 D N 1.349 121.792 120.400 0.073 0.000 2.123 28 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 28 D C 2.173 178.552 176.300 0.132 0.000 0.992 28 D CA 0.861 54.919 54.000 0.096 0.000 0.833 28 D CB -0.454 40.384 40.800 0.064 0.000 0.954 28 D HN 0.423 nan 8.370 nan 0.000 0.455 29 N N 0.426 119.186 118.700 0.101 0.000 2.120 29 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 29 N C 2.136 177.752 175.510 0.177 0.000 1.024 29 N CA 0.721 53.860 53.050 0.148 0.000 0.852 29 N CB -0.029 38.508 38.487 0.083 0.000 1.003 29 N HN 0.249 nan 8.380 nan 0.000 0.424 30 I N 0.961 121.595 120.570 0.107 0.000 2.142 30 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 30 I C 2.379 178.539 176.117 0.071 0.000 1.078 30 I CA 0.769 62.113 61.300 0.073 0.000 1.343 30 I CB -0.244 37.785 38.000 0.048 0.000 1.046 30 I HN 0.064 nan 8.210 nan 0.000 0.405 31 L N 0.302 121.580 121.223 0.091 0.000 2.079 31 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 31 L C 2.482 179.414 176.870 0.103 0.000 1.081 31 L CA 1.909 56.800 54.840 0.085 0.000 0.752 31 L CB -1.052 41.065 42.059 0.097 0.000 0.896 31 L HN 0.297 nan 8.230 nan 0.000 0.433 32 Y N 0.268 120.602 120.300 0.057 0.000 2.145 32 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 32 Y C 2.658 178.587 175.900 0.048 0.000 1.145 32 Y CA 1.820 59.961 58.100 0.069 0.000 1.148 32 Y CB -0.295 38.233 38.460 0.113 0.000 0.981 32 Y HN 0.108 nan 8.280 nan 0.000 0.507 33 R N -0.528 119.837 120.500 -0.226 0.000 2.120 33 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 33 R C 2.234 178.412 176.300 -0.204 0.000 1.123 33 R CA 1.385 57.310 56.100 -0.292 0.000 0.975 33 R CB -0.497 29.759 30.300 -0.073 0.000 0.866 33 R HN 0.288 nan 8.270 nan 0.000 0.446 34 V N 0.331 120.179 119.914 -0.110 0.000 2.307 34 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 34 V C 2.074 178.113 176.094 -0.091 0.000 1.045 34 V CA 2.237 64.493 62.300 -0.074 0.000 1.024 34 V CB -0.496 31.309 31.823 -0.030 0.000 0.651 34 V HN 0.407 nan 8.190 nan 0.000 0.449 35 T N -0.169 114.327 114.554 -0.096 0.000 2.652 35 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 35 T C 1.884 176.512 174.700 -0.120 0.000 1.039 35 T CA 2.283 64.336 62.100 -0.078 0.000 1.153 35 T CB -0.363 68.485 68.868 -0.033 0.000 0.863 35 T HN 0.296 nan 8.240 nan 0.000 0.428 36 M N 1.237 120.688 119.600 -0.248 0.000 2.159 36 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 36 M C 2.206 178.416 176.300 -0.149 0.000 1.063 36 M CA 1.504 56.661 55.300 -0.238 0.000 1.110 36 M CB -0.928 31.392 32.600 -0.467 0.000 1.374 36 M HN 0.136 nan 8.290 nan 0.000 0.411 37 T N 0.471 114.935 114.554 -0.150 0.000 2.777 37 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 37 T C 1.793 176.458 174.700 -0.058 0.000 1.040 37 T CA 1.450 63.496 62.100 -0.090 0.000 1.141 37 T CB -0.337 68.481 68.868 -0.082 0.000 0.868 37 T HN 0.362 nan 8.240 nan 0.000 0.444 38 L N 0.308 121.498 121.223 -0.055 0.000 2.093 38 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 38 L C 2.864 179.727 176.870 -0.011 0.000 1.085 38 L CA 0.886 55.708 54.840 -0.030 0.000 0.755 38 L CB -0.623 41.421 42.059 -0.026 0.000 0.904 38 L HN 0.396 nan 8.230 nan 0.000 0.435 39 C N -0.204 119.084 119.300 -0.020 0.000 2.436 39 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 39 C C 2.738 177.734 174.990 0.010 0.000 1.241 39 C CA 0.480 59.497 59.018 -0.002 0.000 1.721 39 C CB -0.737 26.997 27.740 -0.010 0.000 2.043 39 C HN 0.413 nan 8.230 nan 0.000 0.472 40 L N 0.709 121.930 121.223 -0.004 0.000 2.056 40 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 40 L C 2.827 179.711 176.870 0.024 0.000 1.078 40 L CA 1.839 56.685 54.840 0.009 0.000 0.749 40 L CB -1.325 40.732 42.059 -0.004 0.000 0.901 40 L HN 0.523 nan 8.230 nan 0.000 0.433 41 G N -0.186 108.621 108.800 0.012 0.000 2.421 41 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 41 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 41 G C 1.596 176.537 174.900 0.068 0.000 1.171 41 G CA 0.710 45.822 45.100 0.021 0.000 0.775 41 G HN 0.474 nan 8.290 nan 0.000 0.543 42 G N 0.132 108.973 108.800 0.069 0.000 2.442 42 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 42 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 42 G C 1.829 176.819 174.900 0.150 0.000 1.141 42 G CA 1.760 46.940 45.100 0.132 0.000 0.763 42 G HN 0.394 nan 8.290 nan 0.000 0.554 43 T N 1.237 115.848 114.554 0.094 0.000 2.777 43 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 43 T C 2.428 177.188 174.700 0.100 0.000 1.040 43 T CA 0.753 62.901 62.100 0.079 0.000 1.141 43 T CB -0.181 68.719 68.868 0.053 0.000 0.868 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N -0.141 121.148 121.223 0.111 0.000 2.046 44 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 44 L C 2.429 179.423 176.870 0.207 0.000 1.077 44 L CA 1.510 56.427 54.840 0.128 0.000 0.747 44 L CB -0.583 41.535 42.059 0.099 0.000 0.896 44 L HN 0.268 nan 8.230 nan 0.000 0.432 45 Y N 1.016 121.356 120.300 0.067 0.000 2.224 45 Y HA -0.289 4.261 4.550 -0.000 0.000 0.289 45 Y C 2.906 178.902 175.900 0.161 0.000 1.146 45 Y CA 1.297 59.456 58.100 0.098 0.000 1.182 45 Y CB -0.498 37.986 38.460 0.040 0.000 0.983 45 Y HN 0.291 nan 8.280 nan 0.000 0.524 46 S N -0.241 115.468 115.700 0.015 0.000 2.383 46 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 46 S C 2.083 176.670 174.600 -0.021 0.000 1.026 46 S CA 1.396 59.542 58.200 -0.090 0.000 0.981 46 S CB -1.045 62.145 63.200 -0.018 0.000 0.818 46 S HN 0.515 nan 8.310 nan 0.000 0.472 47 L N -0.301 120.956 121.223 0.057 0.000 2.046 47 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 47 L C 2.674 179.600 176.870 0.093 0.000 1.077 47 L CA 1.939 56.823 54.840 0.073 0.000 0.747 47 L CB -0.755 41.361 42.059 0.094 0.000 0.896 47 L HN 0.374 nan 8.230 nan 0.000 0.432 48 Y N 0.205 120.529 120.300 0.039 0.000 2.145 48 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 48 Y C 2.678 178.627 175.900 0.083 0.000 1.145 48 Y CA 1.575 59.720 58.100 0.074 0.000 1.148 48 Y CB -0.656 37.866 38.460 0.103 0.000 0.981 48 Y HN 0.136 nan 8.280 nan 0.000 0.507 49 C N 0.659 119.876 119.300 -0.138 0.000 2.425 49 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 49 C C 2.851 177.846 174.990 0.008 0.000 1.280 49 C CA 1.093 60.032 59.018 -0.131 0.000 1.744 49 C CB -1.580 26.036 27.740 -0.207 0.000 1.989 49 C HN 0.721 nan 8.230 nan 0.000 0.491 50 L N 1.416 122.629 121.223 -0.017 0.000 2.056 50 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 50 L C 2.457 179.337 176.870 0.018 0.000 1.078 50 L CA 2.455 57.297 54.840 0.004 0.000 0.749 50 L CB -1.522 40.537 42.059 -0.001 0.000 0.901 50 L HN 0.420 nan 8.230 nan 0.000 0.433 51 G N -0.706 108.104 108.800 0.017 0.000 2.440 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 51 G C 1.287 176.281 174.900 0.156 0.000 1.154 51 G CA 0.745 45.898 45.100 0.089 0.000 0.767 51 G HN 0.618 nan 8.290 nan 0.000 0.552 52 W N 1.756 122.950 121.300 -0.176 0.000 2.354 52 W HA 0.082 4.742 4.660 -0.000 0.000 0.315 52 W C 2.690 179.299 176.519 0.150 0.000 1.206 52 W CA 2.203 59.511 57.345 -0.061 0.000 1.290 52 W CB -0.318 28.974 29.460 -0.279 0.000 1.152 52 W HN 0.221 nan 8.180 nan 0.000 0.489 53 A N -0.516 122.282 122.820 -0.036 0.000 2.119 53 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 53 A C 1.957 179.395 177.584 -0.243 0.000 1.153 53 A CA 1.727 53.629 52.037 -0.225 0.000 0.692 53 A CB -0.956 18.022 19.000 -0.037 0.000 0.799 53 A HN 0.239 nan 8.150 nan 0.000 0.458 54 S N -0.903 114.682 115.700 -0.191 0.000 2.423 54 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 54 S C 0.100 174.263 174.600 -0.728 0.000 1.014 54 S CA 0.564 58.525 58.200 -0.397 0.000 0.965 54 S CB -0.282 62.691 63.200 -0.378 0.000 0.785 54 S HN 0.490 nan 8.310 nan 0.000 0.495 55 F N 1.848 121.601 119.950 -0.329 0.000 2.458 55 F HA 0.436 4.963 4.527 -0.000 0.000 0.330 55 F C -2.249 173.149 175.800 -0.671 0.000 1.082 55 F CA -2.713 55.044 58.000 -0.404 0.000 0.995 55 F CB 0.805 39.605 39.000 -0.333 0.000 1.170 55 F HN -0.140 nan 8.300 nan 0.000 0.478 56 P HA 0.149 nan 4.420 nan 0.000 0.280 56 P C -0.847 176.154 177.300 -0.497 0.000 1.244 56 P CA -0.172 62.695 63.100 -0.389 0.000 0.784 56 P CB 0.680 32.265 31.700 -0.191 0.000 0.913 57 H N 1.499 120.500 119.070 -0.115 0.000 2.550 57 H HA 0.157 4.713 4.556 -0.000 0.000 0.304 57 H C 0.423 175.733 175.328 -0.031 0.000 1.086 57 H CA -0.577 55.430 56.048 -0.069 0.000 1.089 57 H CB 0.061 29.769 29.762 -0.090 0.000 1.528 57 H HN 0.251 nan 8.280 nan 0.000 0.539 58 K N 0.000 120.396 120.400 -0.006 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 58 K CB 0.000 32.503 32.500 0.005 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543