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 1v54_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 39.004 39.000 0.007 0.000 1.145 2 E N 0.514 120.817 120.200 0.171 0.000 2.277 2 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 2 E C -1.201 175.462 176.600 0.105 0.000 0.901 2 E CA -1.220 55.241 56.400 0.103 0.000 0.782 2 E CB 2.089 31.818 29.700 0.049 0.000 1.228 2 E HN 0.416 nan 8.360 nan 0.000 0.424 3 N N 2.197 120.942 118.700 0.075 0.000 2.399 3 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 3 N C -0.260 175.283 175.510 0.055 0.000 1.160 3 N CA 0.235 53.323 53.050 0.064 0.000 0.946 3 N CB 0.367 38.882 38.487 0.046 0.000 1.156 3 N HN 0.346 nan 8.380 nan 0.000 0.489 4 R N 3.099 123.636 120.500 0.063 0.000 2.546 4 R HA 0.138 4.478 4.340 -0.000 0.000 0.320 4 R C 1.198 177.533 176.300 0.059 0.000 1.021 4 R CA -0.181 55.952 56.100 0.055 0.000 1.088 4 R CB -0.212 30.122 30.300 0.056 0.000 1.278 4 R HN 0.339 nan 8.270 nan 0.000 0.557 5 V N 1.200 121.148 119.914 0.057 0.000 2.332 5 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 5 V C 2.521 178.652 176.094 0.061 0.000 1.055 5 V CA 2.321 64.656 62.300 0.059 0.000 1.038 5 V CB -0.575 31.274 31.823 0.043 0.000 0.651 5 V HN 0.335 nan 8.190 nan 0.000 0.450 6 A N -0.463 122.386 122.820 0.047 0.000 1.940 6 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 6 A C 2.167 179.777 177.584 0.044 0.000 1.176 6 A CA 1.927 53.989 52.037 0.042 0.000 0.631 6 A CB -0.428 18.590 19.000 0.030 0.000 0.814 6 A HN 0.660 nan 8.150 nan 0.000 0.446 7 E N -0.346 119.880 120.200 0.043 0.000 2.072 7 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 7 E C 1.875 178.504 176.600 0.049 0.000 0.985 7 E CA 1.036 57.456 56.400 0.033 0.000 0.801 7 E CB -0.115 29.602 29.700 0.029 0.000 0.750 7 E HN 0.324 nan 8.360 nan 0.000 0.452 8 K N 0.961 121.419 120.400 0.097 0.000 2.097 8 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 8 K C 2.086 178.839 176.600 0.254 0.000 1.050 8 K CA 1.052 57.457 56.287 0.196 0.000 0.938 8 K CB -0.169 32.470 32.500 0.231 0.000 0.718 8 K HN 0.230 nan 8.250 nan 0.000 0.442 9 Q N 0.395 120.289 119.800 0.156 0.000 2.119 9 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 9 Q C 2.154 178.214 176.000 0.099 0.000 0.972 9 Q CA 1.256 57.142 55.803 0.138 0.000 0.847 9 Q CB -0.012 28.774 28.738 0.081 0.000 0.903 9 Q HN 0.212 nan 8.270 nan 0.000 0.433 10 K N 0.641 121.072 120.400 0.051 0.000 2.025 10 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 10 K C 2.088 178.667 176.600 -0.035 0.000 1.049 10 K CA 0.890 57.182 56.287 0.010 0.000 0.933 10 K CB -0.111 32.388 32.500 -0.003 0.000 0.714 10 K HN 0.110 nan 8.250 nan 0.000 0.438 11 L N 0.671 121.840 121.223 -0.090 0.000 2.012 11 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 11 L C 1.722 178.357 176.870 -0.392 0.000 1.073 11 L CA 1.796 56.473 54.840 -0.273 0.000 0.748 11 L CB -0.526 41.285 42.059 -0.413 0.000 0.891 11 L HN 0.136 nan 8.230 nan 0.000 0.431 12 F N -0.896 119.051 119.950 -0.005 0.000 2.780 12 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 12 F C 2.151 177.946 175.800 -0.007 0.000 1.146 12 F CA 0.476 58.472 58.000 -0.007 0.000 1.428 12 F CB -0.146 38.853 39.000 -0.002 0.000 1.115 12 F HN 0.235 nan 8.300 nan 0.000 0.583 13 Q N -0.163 119.690 119.800 0.088 0.000 2.247 13 Q HA 0.022 4.362 4.340 -0.000 0.000 0.211 13 Q C 0.397 176.405 176.000 0.013 0.000 0.861 13 Q CA -0.157 55.681 55.803 0.058 0.000 0.949 13 Q CB 0.380 29.151 28.738 0.054 0.000 1.115 13 Q HN 0.325 nan 8.270 nan 0.000 0.507 14 E N 2.170 122.356 120.200 -0.022 0.000 2.493 14 E HA -0.108 4.242 4.350 -0.000 0.000 0.255 14 E C -0.647 175.936 176.600 -0.028 0.000 0.999 14 E CA -0.125 56.252 56.400 -0.039 0.000 0.934 14 E CB 0.420 30.074 29.700 -0.077 0.000 0.940 14 E HN -0.042 nan 8.360 nan 0.000 0.473 15 D N 4.040 124.429 120.400 -0.019 0.000 2.541 15 D HA -0.020 4.620 4.640 -0.000 0.000 0.231 15 D C -0.101 176.186 176.300 -0.021 0.000 1.163 15 D CA 0.045 54.036 54.000 -0.014 0.000 1.077 15 D CB -0.361 40.433 40.800 -0.009 0.000 1.110 15 D HN 0.444 nan 8.370 nan 0.000 0.499 16 N N 0.818 119.501 118.700 -0.027 0.000 2.177 16 N HA 0.153 4.893 4.740 -0.000 0.000 0.218 16 N C 1.380 176.871 175.510 -0.030 0.000 1.182 16 N CA 0.054 53.084 53.050 -0.033 0.000 0.882 16 N CB 0.467 38.925 38.487 -0.047 0.000 1.052 16 N HN 0.184 nan 8.380 nan 0.000 0.519 17 G N 0.316 109.102 108.800 -0.022 0.000 2.175 17 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 17 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 17 G C -0.286 174.595 174.900 -0.030 0.000 0.979 17 G CA 0.510 45.598 45.100 -0.020 0.000 0.663 17 G HN 0.367 nan 8.290 nan 0.000 0.533 18 L N 2.161 123.359 121.223 -0.042 0.000 2.380 18 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 18 L C -1.017 175.813 176.870 -0.067 0.000 1.138 18 L CA -1.880 52.918 54.840 -0.071 0.000 0.832 18 L CB 0.708 42.718 42.059 -0.083 0.000 1.124 18 L HN 0.019 nan 8.230 nan 0.000 0.454 19 P HA -0.017 nan 4.420 nan 0.000 0.274 19 P C 0.828 178.076 177.300 -0.087 0.000 1.231 19 P CA -0.309 62.745 63.100 -0.075 0.000 0.790 19 P CB 1.572 33.232 31.700 -0.066 0.000 0.951 20 V N 2.520 122.459 119.914 0.043 0.000 2.439 20 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 20 V C 2.347 178.493 176.094 0.087 0.000 1.074 20 V CA 2.493 64.846 62.300 0.087 0.000 1.076 20 V CB -1.536 30.331 31.823 0.072 0.000 0.664 20 V HN 0.725 nan 8.190 nan 0.000 0.461 21 H N -1.331 117.750 119.070 0.018 0.000 2.559 21 H HA 0.053 4.609 4.556 -0.000 0.000 0.273 21 H C 1.509 176.847 175.328 0.018 0.000 1.000 21 H CA 1.189 57.245 56.048 0.012 0.000 1.195 21 H CB -0.116 29.635 29.762 -0.019 0.000 1.368 21 H HN 0.515 nan 8.280 nan 0.000 0.592 22 L N -0.260 120.773 121.223 -0.317 0.000 3.039 22 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 22 L C 2.109 178.929 176.870 -0.084 0.000 1.169 22 L CA -0.057 54.647 54.840 -0.226 0.000 0.986 22 L CB 0.376 42.199 42.059 -0.393 0.000 1.377 22 L HN -0.003 nan 8.230 nan 0.000 0.575 23 K N 1.068 121.465 120.400 -0.005 0.000 2.442 23 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 23 K C 1.848 178.405 176.600 -0.072 0.000 1.042 23 K CA 1.063 57.359 56.287 0.015 0.000 0.958 23 K CB 0.038 32.628 32.500 0.149 0.000 0.766 23 K HN 0.315 nan 8.250 nan 0.000 0.474 24 G N -0.346 108.521 108.800 0.111 0.000 2.511 24 G HA2 0.236 4.196 3.960 -0.000 0.000 0.217 24 G HA3 0.236 4.196 3.960 -0.000 0.000 0.217 24 G C 0.494 175.366 174.900 -0.046 0.000 1.133 24 G CA 0.420 45.547 45.100 0.045 0.000 0.792 24 G HN 0.564 nan 8.290 nan 0.000 0.539 25 G N -1.755 107.027 108.800 -0.030 0.000 2.325 25 G HA2 0.403 4.363 3.960 -0.000 0.000 0.285 25 G HA3 0.403 4.363 3.960 -0.000 0.000 0.285 25 G C 0.805 175.702 174.900 -0.006 0.000 1.303 25 G CA 0.263 45.343 45.100 -0.033 0.000 0.970 25 G HN 0.887 nan 8.290 nan 0.000 0.490 26 A N -1.040 121.778 122.820 -0.003 0.000 1.978 26 A HA 0.135 4.455 4.320 -0.000 0.000 0.220 26 A C 2.456 180.059 177.584 0.031 0.000 1.170 26 A CA 3.128 55.172 52.037 0.011 0.000 0.636 26 A CB -0.983 18.020 19.000 0.007 0.000 0.810 26 A HN 1.351 nan 8.150 nan 0.000 0.448 27 T N 0.260 114.835 114.554 0.035 0.000 2.821 27 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 27 T C 1.402 176.145 174.700 0.072 0.000 1.046 27 T CA 1.474 63.603 62.100 0.049 0.000 1.139 27 T CB -0.386 68.510 68.868 0.047 0.000 0.871 27 T HN 0.484 nan 8.240 nan 0.000 0.454 28 D N 1.348 121.794 120.400 0.076 0.000 2.123 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 28 D C 2.179 178.562 176.300 0.139 0.000 0.992 28 D CA 0.823 54.885 54.000 0.103 0.000 0.833 28 D CB -0.439 40.407 40.800 0.077 0.000 0.954 28 D HN 0.401 nan 8.370 nan 0.000 0.455 29 N N 0.422 119.185 118.700 0.105 0.000 2.120 29 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 29 N C 2.127 177.746 175.510 0.180 0.000 1.024 29 N CA 0.696 53.836 53.050 0.150 0.000 0.852 29 N CB -0.003 38.534 38.487 0.083 0.000 1.003 29 N HN 0.251 nan 8.380 nan 0.000 0.424 30 I N 0.916 121.552 120.570 0.110 0.000 2.179 30 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 30 I C 2.359 178.523 176.117 0.077 0.000 1.088 30 I CA 0.709 62.056 61.300 0.078 0.000 1.357 30 I CB -0.219 37.812 38.000 0.051 0.000 1.051 30 I HN 0.061 nan 8.210 nan 0.000 0.409 31 L N 0.329 121.609 121.223 0.095 0.000 2.042 31 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 31 L C 2.494 179.424 176.870 0.100 0.000 1.076 31 L CA 1.917 56.808 54.840 0.086 0.000 0.749 31 L CB -1.076 41.041 42.059 0.096 0.000 0.893 31 L HN 0.287 nan 8.230 nan 0.000 0.432 32 Y N 0.389 120.724 120.300 0.057 0.000 2.145 32 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 32 Y C 2.674 178.602 175.900 0.047 0.000 1.145 32 Y CA 1.934 60.075 58.100 0.068 0.000 1.148 32 Y CB -0.300 38.229 38.460 0.116 0.000 0.981 32 Y HN 0.119 nan 8.280 nan 0.000 0.507 33 R N -0.542 119.855 120.500 -0.172 0.000 2.096 33 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 33 R C 2.220 178.412 176.300 -0.181 0.000 1.127 33 R CA 1.477 57.433 56.100 -0.240 0.000 0.968 33 R CB -0.548 29.732 30.300 -0.033 0.000 0.861 33 R HN 0.291 nan 8.270 nan 0.000 0.440 34 V N 0.353 120.209 119.914 -0.097 0.000 2.307 34 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 34 V C 2.074 178.115 176.094 -0.089 0.000 1.045 34 V CA 2.179 64.438 62.300 -0.068 0.000 1.024 34 V CB -0.482 31.324 31.823 -0.027 0.000 0.651 34 V HN 0.403 nan 8.190 nan 0.000 0.449 35 T N -0.179 114.315 114.554 -0.101 0.000 2.674 35 T HA -0.275 4.075 4.350 -0.000 0.000 0.265 35 T C 1.891 176.512 174.700 -0.131 0.000 1.039 35 T CA 2.196 64.243 62.100 -0.089 0.000 1.150 35 T CB -0.349 68.486 68.868 -0.056 0.000 0.864 35 T HN 0.294 nan 8.240 nan 0.000 0.427 36 M N 1.218 120.663 119.600 -0.257 0.000 2.213 36 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 36 M C 2.197 178.408 176.300 -0.148 0.000 1.062 36 M CA 1.472 56.626 55.300 -0.244 0.000 1.105 36 M CB -0.907 31.413 32.600 -0.467 0.000 1.385 36 M HN 0.124 nan 8.290 nan 0.000 0.417 37 T N 0.418 114.887 114.554 -0.142 0.000 2.777 37 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 37 T C 1.766 176.432 174.700 -0.056 0.000 1.040 37 T CA 1.464 63.513 62.100 -0.085 0.000 1.141 37 T CB -0.313 68.509 68.868 -0.078 0.000 0.868 37 T HN 0.363 nan 8.240 nan 0.000 0.444 38 L N 0.294 121.485 121.223 -0.055 0.000 2.093 38 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 38 L C 2.861 179.723 176.870 -0.014 0.000 1.085 38 L CA 0.835 55.656 54.840 -0.031 0.000 0.755 38 L CB -0.631 41.411 42.059 -0.028 0.000 0.904 38 L HN 0.391 nan 8.230 nan 0.000 0.435 39 C N -0.175 119.111 119.300 -0.024 0.000 2.462 39 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 39 C C 2.736 177.729 174.990 0.005 0.000 1.253 39 C CA 0.509 59.523 59.018 -0.008 0.000 1.713 39 C CB -0.711 27.017 27.740 -0.019 0.000 2.049 39 C HN 0.414 nan 8.230 nan 0.000 0.477 40 L N 0.695 121.913 121.223 -0.008 0.000 2.056 40 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 40 L C 2.837 179.720 176.870 0.022 0.000 1.078 40 L CA 1.741 56.585 54.840 0.006 0.000 0.749 40 L CB -1.268 40.787 42.059 -0.006 0.000 0.901 40 L HN 0.508 nan 8.230 nan 0.000 0.433 41 G N -0.093 108.713 108.800 0.011 0.000 2.421 41 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 41 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 41 G C 1.601 176.542 174.900 0.068 0.000 1.171 41 G CA 0.739 45.851 45.100 0.020 0.000 0.775 41 G HN 0.477 nan 8.290 nan 0.000 0.543 42 G N -0.057 108.785 108.800 0.069 0.000 2.432 42 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 42 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 42 G C 1.805 176.794 174.900 0.148 0.000 1.135 42 G CA 1.699 46.879 45.100 0.134 0.000 0.767 42 G HN 0.397 nan 8.290 nan 0.000 0.550 43 T N 1.138 115.748 114.554 0.093 0.000 2.857 43 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 43 T C 2.413 177.171 174.700 0.096 0.000 1.048 43 T CA 0.577 62.723 62.100 0.076 0.000 1.139 43 T CB -0.128 68.769 68.868 0.050 0.000 0.874 43 T HN 0.151 nan 8.240 nan 0.000 0.455 44 L N -0.181 121.108 121.223 0.110 0.000 2.046 44 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 44 L C 2.404 179.397 176.870 0.205 0.000 1.077 44 L CA 1.376 56.292 54.840 0.127 0.000 0.747 44 L CB -0.539 41.580 42.059 0.099 0.000 0.896 44 L HN 0.260 nan 8.230 nan 0.000 0.432 45 Y N 0.926 121.269 120.300 0.072 0.000 2.224 45 Y HA -0.273 4.277 4.550 -0.000 0.000 0.289 45 Y C 2.905 178.898 175.900 0.154 0.000 1.146 45 Y CA 1.254 59.419 58.100 0.109 0.000 1.182 45 Y CB -0.449 38.042 38.460 0.052 0.000 0.983 45 Y HN 0.273 nan 8.280 nan 0.000 0.524 46 S N -0.308 115.396 115.700 0.007 0.000 2.402 46 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 46 S C 2.060 176.637 174.600 -0.039 0.000 1.021 46 S CA 1.338 59.478 58.200 -0.100 0.000 0.974 46 S CB -0.989 62.198 63.200 -0.021 0.000 0.800 46 S HN 0.511 nan 8.310 nan 0.000 0.484 47 L N -0.345 120.904 121.223 0.043 0.000 2.093 47 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 47 L C 2.667 179.585 176.870 0.080 0.000 1.085 47 L CA 1.834 56.712 54.840 0.062 0.000 0.755 47 L CB -0.712 41.400 42.059 0.087 0.000 0.904 47 L HN 0.387 nan 8.230 nan 0.000 0.435 48 Y N 0.181 120.497 120.300 0.026 0.000 2.145 48 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 48 Y C 2.657 178.592 175.900 0.060 0.000 1.145 48 Y CA 1.449 59.585 58.100 0.059 0.000 1.148 48 Y CB -0.656 37.856 38.460 0.088 0.000 0.981 48 Y HN 0.132 nan 8.280 nan 0.000 0.507 49 C N 0.692 119.845 119.300 -0.246 0.000 2.425 49 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 49 C C 2.855 177.818 174.990 -0.045 0.000 1.280 49 C CA 1.114 59.993 59.018 -0.233 0.000 1.744 49 C CB -1.578 25.994 27.740 -0.280 0.000 1.989 49 C HN 0.720 nan 8.230 nan 0.000 0.491 50 L N 1.464 122.660 121.223 -0.045 0.000 2.056 50 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 50 L C 2.440 179.322 176.870 0.019 0.000 1.078 50 L CA 2.435 57.272 54.840 -0.005 0.000 0.749 50 L CB -1.498 40.557 42.059 -0.006 0.000 0.901 50 L HN 0.421 nan 8.230 nan 0.000 0.433 51 G N -0.865 107.946 108.800 0.018 0.000 2.422 51 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 51 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 51 G C 1.279 176.283 174.900 0.173 0.000 1.146 51 G CA 0.675 45.836 45.100 0.101 0.000 0.769 51 G HN 0.610 nan 8.290 nan 0.000 0.547 52 W N 1.594 122.792 121.300 -0.169 0.000 2.379 52 W HA 0.177 4.837 4.660 -0.000 0.000 0.307 52 W C 2.672 179.272 176.519 0.135 0.000 1.200 52 W CA 1.909 59.214 57.345 -0.067 0.000 1.297 52 W CB -0.238 29.037 29.460 -0.307 0.000 1.140 52 W HN 0.200 nan 8.180 nan 0.000 0.507 53 A N -0.551 122.293 122.820 0.040 0.000 2.121 53 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 53 A C 1.938 179.406 177.584 -0.192 0.000 1.154 53 A CA 1.739 53.700 52.037 -0.127 0.000 0.679 53 A CB -0.920 18.089 19.000 0.014 0.000 0.795 53 A HN 0.223 nan 8.150 nan 0.000 0.458 54 S N -0.983 114.620 115.700 -0.160 0.000 2.453 54 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 54 S C 0.024 174.197 174.600 -0.712 0.000 1.005 54 S CA 0.469 58.446 58.200 -0.372 0.000 0.949 54 S CB -0.262 62.726 63.200 -0.353 0.000 0.774 54 S HN 0.480 nan 8.310 nan 0.000 0.510 55 F N 2.064 121.826 119.950 -0.313 0.000 2.450 55 F HA 0.424 4.951 4.527 -0.000 0.000 0.332 55 F C -2.242 173.136 175.800 -0.703 0.000 1.093 55 F CA -2.731 55.027 58.000 -0.404 0.000 1.003 55 F CB 0.885 39.691 39.000 -0.324 0.000 1.151 55 F HN -0.130 nan 8.300 nan 0.000 0.474 56 P HA 0.118 nan 4.420 nan 0.000 0.276 56 P C -0.854 176.114 177.300 -0.553 0.000 1.230 56 P CA -0.121 62.725 63.100 -0.424 0.000 0.776 56 P CB 0.648 32.224 31.700 -0.207 0.000 0.888 57 H N 1.325 120.318 119.070 -0.128 0.000 2.490 57 H HA 0.169 4.725 4.556 -0.000 0.000 0.285 57 H C 0.405 175.706 175.328 -0.046 0.000 1.127 57 H CA -0.684 55.311 56.048 -0.090 0.000 0.993 57 H CB 0.088 29.772 29.762 -0.130 0.000 1.653 57 H HN 0.237 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.393 120.400 -0.012 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 58 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543