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 2eil_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 0.451 120.766 120.200 0.192 0.000 2.277 2 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 2 E C -1.251 175.417 176.600 0.112 0.000 0.901 2 E CA -1.245 55.222 56.400 0.112 0.000 0.782 2 E CB 2.170 31.904 29.700 0.058 0.000 1.228 2 E HN 0.407 nan 8.360 nan 0.000 0.424 3 N N 2.165 120.911 118.700 0.077 0.000 2.405 3 N HA 0.018 4.758 4.740 -0.000 0.000 0.260 3 N C -0.263 175.281 175.510 0.057 0.000 1.152 3 N CA 0.278 53.366 53.050 0.064 0.000 0.948 3 N CB 0.364 38.878 38.487 0.045 0.000 1.111 3 N HN 0.356 nan 8.380 nan 0.000 0.485 4 R N 3.134 123.673 120.500 0.065 0.000 2.586 4 R HA 0.139 4.479 4.340 -0.000 0.000 0.336 4 R C 1.136 177.472 176.300 0.060 0.000 1.060 4 R CA -0.182 55.952 56.100 0.057 0.000 1.079 4 R CB -0.066 30.271 30.300 0.061 0.000 1.317 4 R HN 0.344 nan 8.270 nan 0.000 0.568 5 V N 1.062 121.009 119.914 0.055 0.000 2.392 5 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 5 V C 2.524 178.653 176.094 0.059 0.000 1.059 5 V CA 2.311 64.644 62.300 0.056 0.000 1.051 5 V CB -0.530 31.317 31.823 0.040 0.000 0.658 5 V HN 0.340 nan 8.190 nan 0.000 0.455 6 A N -0.408 122.440 122.820 0.046 0.000 1.940 6 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 6 A C 2.165 179.776 177.584 0.044 0.000 1.176 6 A CA 1.967 54.029 52.037 0.041 0.000 0.631 6 A CB -0.432 18.586 19.000 0.030 0.000 0.814 6 A HN 0.653 nan 8.150 nan 0.000 0.446 7 E N -0.386 119.840 120.200 0.044 0.000 2.051 7 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 7 E C 1.926 178.558 176.600 0.054 0.000 0.991 7 E CA 1.101 57.523 56.400 0.036 0.000 0.799 7 E CB -0.115 29.604 29.700 0.032 0.000 0.748 7 E HN 0.267 nan 8.360 nan 0.000 0.449 8 K N 1.008 121.468 120.400 0.099 0.000 2.097 8 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 8 K C 2.064 178.819 176.600 0.258 0.000 1.049 8 K CA 1.177 57.584 56.287 0.199 0.000 0.933 8 K CB -0.243 32.392 32.500 0.224 0.000 0.717 8 K HN 0.252 nan 8.250 nan 0.000 0.442 9 Q N 0.240 120.133 119.800 0.155 0.000 2.119 9 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 9 Q C 2.160 178.223 176.000 0.103 0.000 0.972 9 Q CA 1.229 57.114 55.803 0.136 0.000 0.847 9 Q CB -0.061 28.724 28.738 0.079 0.000 0.903 9 Q HN 0.226 nan 8.270 nan 0.000 0.433 10 K N 0.750 121.184 120.400 0.057 0.000 2.057 10 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 10 K C 2.100 178.686 176.600 -0.023 0.000 1.050 10 K CA 0.824 57.121 56.287 0.017 0.000 0.935 10 K CB -0.079 32.423 32.500 0.003 0.000 0.715 10 K HN 0.112 nan 8.250 nan 0.000 0.439 11 L N 0.608 121.790 121.223 -0.068 0.000 2.046 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 11 L C 1.706 178.365 176.870 -0.352 0.000 1.077 11 L CA 1.768 56.463 54.840 -0.242 0.000 0.747 11 L CB -0.496 41.341 42.059 -0.369 0.000 0.896 11 L HN 0.120 nan 8.230 nan 0.000 0.432 12 F N -0.838 119.110 119.950 -0.004 0.000 2.780 12 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 12 F C 2.173 177.969 175.800 -0.007 0.000 1.146 12 F CA 0.496 58.492 58.000 -0.006 0.000 1.428 12 F CB -0.138 38.861 39.000 -0.002 0.000 1.115 12 F HN 0.224 nan 8.300 nan 0.000 0.583 13 Q N -0.092 119.770 119.800 0.102 0.000 2.282 13 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 13 Q C 0.434 176.445 176.000 0.019 0.000 0.878 13 Q CA -0.151 55.690 55.803 0.064 0.000 0.944 13 Q CB 0.316 29.088 28.738 0.057 0.000 1.100 13 Q HN 0.329 nan 8.270 nan 0.000 0.509 14 E N 2.212 122.403 120.200 -0.015 0.000 2.493 14 E HA -0.117 4.233 4.350 -0.000 0.000 0.255 14 E C -0.593 175.992 176.600 -0.024 0.000 0.999 14 E CA -0.135 56.245 56.400 -0.034 0.000 0.934 14 E CB 0.423 30.080 29.700 -0.072 0.000 0.940 14 E HN -0.043 nan 8.360 nan 0.000 0.473 15 D N 4.040 124.430 120.400 -0.016 0.000 2.597 15 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 15 D C -0.032 176.257 176.300 -0.019 0.000 1.120 15 D CA 0.040 54.033 54.000 -0.012 0.000 1.083 15 D CB -0.448 40.347 40.800 -0.007 0.000 1.116 15 D HN 0.451 nan 8.370 nan 0.000 0.487 16 N N 0.583 119.268 118.700 -0.025 0.000 2.184 16 N HA 0.145 4.885 4.740 -0.000 0.000 0.206 16 N C 1.409 176.903 175.510 -0.027 0.000 1.151 16 N CA 0.107 53.139 53.050 -0.031 0.000 0.878 16 N CB 0.422 38.881 38.487 -0.046 0.000 1.014 16 N HN 0.166 nan 8.380 nan 0.000 0.512 17 G N 0.252 109.040 108.800 -0.020 0.000 2.166 17 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 17 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 17 G C -0.335 174.549 174.900 -0.027 0.000 0.986 17 G CA 0.413 45.503 45.100 -0.017 0.000 0.683 17 G HN 0.362 nan 8.290 nan 0.000 0.527 18 L N 2.052 123.252 121.223 -0.038 0.000 2.349 18 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 18 L C -1.097 175.737 176.870 -0.060 0.000 1.115 18 L CA -1.969 52.831 54.840 -0.067 0.000 0.820 18 L CB 0.887 42.898 42.059 -0.080 0.000 1.135 18 L HN 0.007 nan 8.230 nan 0.000 0.445 19 P HA -0.023 nan 4.420 nan 0.000 0.275 19 P C 0.843 178.096 177.300 -0.078 0.000 1.228 19 P CA -0.253 62.810 63.100 -0.061 0.000 0.786 19 P CB 1.582 33.262 31.700 -0.034 0.000 0.927 20 V N 2.791 122.736 119.914 0.051 0.000 2.428 20 V HA -0.272 3.848 4.120 -0.000 0.000 0.255 20 V C 2.301 178.447 176.094 0.088 0.000 1.080 20 V CA 2.516 64.871 62.300 0.091 0.000 1.083 20 V CB -1.522 30.345 31.823 0.073 0.000 0.665 20 V HN 0.731 nan 8.190 nan 0.000 0.461 21 H N -1.392 117.692 119.070 0.022 0.000 2.556 21 H HA 0.076 4.632 4.556 -0.000 0.000 0.268 21 H C 1.453 176.796 175.328 0.025 0.000 0.996 21 H CA 1.095 57.154 56.048 0.018 0.000 1.157 21 H CB -0.105 29.649 29.762 -0.014 0.000 1.355 21 H HN 0.518 nan 8.280 nan 0.000 0.597 22 L N -0.299 120.723 121.223 -0.335 0.000 3.039 22 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 22 L C 2.001 178.818 176.870 -0.087 0.000 1.169 22 L CA -0.059 54.641 54.840 -0.233 0.000 0.986 22 L CB 0.386 42.211 42.059 -0.390 0.000 1.377 22 L HN -0.011 nan 8.230 nan 0.000 0.575 23 K N 1.184 121.579 120.400 -0.009 0.000 2.519 23 K HA -0.045 4.275 4.320 -0.000 0.000 0.196 23 K C 1.782 178.336 176.600 -0.077 0.000 1.041 23 K CA 1.077 57.374 56.287 0.017 0.000 0.954 23 K CB 0.040 32.640 32.500 0.166 0.000 0.774 23 K HN 0.310 nan 8.250 nan 0.000 0.480 24 G N -0.575 108.278 108.800 0.089 0.000 2.551 24 G HA2 0.290 4.250 3.960 -0.000 0.000 0.216 24 G HA3 0.290 4.250 3.960 -0.000 0.000 0.216 24 G C 0.450 175.316 174.900 -0.057 0.000 1.137 24 G CA 0.329 45.441 45.100 0.020 0.000 0.798 24 G HN 0.551 nan 8.290 nan 0.000 0.536 25 G N -1.788 106.989 108.800 -0.037 0.000 2.325 25 G HA2 0.417 4.377 3.960 -0.000 0.000 0.285 25 G HA3 0.417 4.377 3.960 -0.000 0.000 0.285 25 G C 0.732 175.627 174.900 -0.008 0.000 1.303 25 G CA 0.158 45.236 45.100 -0.037 0.000 0.970 25 G HN 0.860 nan 8.290 nan 0.000 0.490 26 A N -0.996 121.821 122.820 -0.004 0.000 2.070 26 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 26 A C 2.417 180.020 177.584 0.030 0.000 1.159 26 A CA 2.978 55.021 52.037 0.011 0.000 0.656 26 A CB -0.883 18.121 19.000 0.006 0.000 0.800 26 A HN 1.296 nan 8.150 nan 0.000 0.453 27 T N 0.360 114.935 114.554 0.034 0.000 2.777 27 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 27 T C 1.409 176.152 174.700 0.071 0.000 1.040 27 T CA 1.452 63.581 62.100 0.048 0.000 1.141 27 T CB -0.392 68.505 68.868 0.048 0.000 0.868 27 T HN 0.480 nan 8.240 nan 0.000 0.444 28 D N 1.454 121.899 120.400 0.075 0.000 2.123 28 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 28 D C 2.148 178.532 176.300 0.139 0.000 0.992 28 D CA 0.888 54.950 54.000 0.102 0.000 0.833 28 D CB -0.496 40.348 40.800 0.073 0.000 0.954 28 D HN 0.433 nan 8.370 nan 0.000 0.455 29 N N 0.363 119.126 118.700 0.105 0.000 2.120 29 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 29 N C 2.125 177.745 175.510 0.184 0.000 1.024 29 N CA 0.705 53.845 53.050 0.150 0.000 0.852 29 N CB -0.020 38.516 38.487 0.082 0.000 1.003 29 N HN 0.248 nan 8.380 nan 0.000 0.424 30 I N 0.949 121.586 120.570 0.111 0.000 2.142 30 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 30 I C 2.362 178.523 176.117 0.073 0.000 1.078 30 I CA 0.744 62.090 61.300 0.077 0.000 1.343 30 I CB -0.244 37.786 38.000 0.050 0.000 1.046 30 I HN 0.063 nan 8.210 nan 0.000 0.405 31 L N 0.303 121.580 121.223 0.091 0.000 2.042 31 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 31 L C 2.483 179.407 176.870 0.089 0.000 1.076 31 L CA 1.936 56.824 54.840 0.080 0.000 0.749 31 L CB -1.113 41.004 42.059 0.095 0.000 0.893 31 L HN 0.299 nan 8.230 nan 0.000 0.432 32 Y N 0.391 120.725 120.300 0.056 0.000 2.145 32 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 32 Y C 2.678 178.606 175.900 0.047 0.000 1.145 32 Y CA 1.917 60.057 58.100 0.067 0.000 1.148 32 Y CB -0.317 38.210 38.460 0.111 0.000 0.981 32 Y HN 0.115 nan 8.280 nan 0.000 0.507 33 R N -0.551 119.812 120.500 -0.228 0.000 2.120 33 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 33 R C 2.226 178.407 176.300 -0.198 0.000 1.123 33 R CA 1.316 57.251 56.100 -0.276 0.000 0.975 33 R CB -0.475 29.797 30.300 -0.047 0.000 0.866 33 R HN 0.292 nan 8.270 nan 0.000 0.446 34 V N 0.267 120.114 119.914 -0.113 0.000 2.270 34 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 34 V C 2.067 178.102 176.094 -0.098 0.000 1.043 34 V CA 2.218 64.472 62.300 -0.077 0.000 1.014 34 V CB -0.470 31.334 31.823 -0.032 0.000 0.645 34 V HN 0.393 nan 8.190 nan 0.000 0.447 35 T N -0.103 114.386 114.554 -0.108 0.000 2.622 35 T HA -0.304 4.046 4.350 -0.000 0.000 0.266 35 T C 1.887 176.506 174.700 -0.134 0.000 1.047 35 T CA 2.311 64.356 62.100 -0.093 0.000 1.159 35 T CB -0.376 68.459 68.868 -0.056 0.000 0.863 35 T HN 0.294 nan 8.240 nan 0.000 0.422 36 M N 1.214 120.655 119.600 -0.264 0.000 2.213 36 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 36 M C 2.174 178.383 176.300 -0.151 0.000 1.062 36 M CA 1.507 56.657 55.300 -0.249 0.000 1.105 36 M CB -0.913 31.401 32.600 -0.478 0.000 1.385 36 M HN 0.145 nan 8.290 nan 0.000 0.417 37 T N 0.418 114.884 114.554 -0.147 0.000 2.737 37 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 37 T C 1.789 176.455 174.700 -0.057 0.000 1.038 37 T CA 1.475 63.522 62.100 -0.088 0.000 1.144 37 T CB -0.327 68.493 68.868 -0.080 0.000 0.866 37 T HN 0.361 nan 8.240 nan 0.000 0.434 38 L N 0.407 121.597 121.223 -0.056 0.000 2.046 38 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 38 L C 2.919 179.781 176.870 -0.014 0.000 1.077 38 L CA 0.969 55.789 54.840 -0.032 0.000 0.747 38 L CB -0.721 41.321 42.059 -0.029 0.000 0.896 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 C N -0.114 119.172 119.300 -0.023 0.000 2.436 39 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 39 C C 2.773 177.768 174.990 0.008 0.000 1.241 39 C CA 0.598 59.613 59.018 -0.005 0.000 1.721 39 C CB -0.777 26.954 27.740 -0.015 0.000 2.043 39 C HN 0.414 nan 8.230 nan 0.000 0.472 40 L N 0.601 121.820 121.223 -0.006 0.000 2.027 40 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 40 L C 2.835 179.720 176.870 0.024 0.000 1.074 40 L CA 1.812 56.657 54.840 0.008 0.000 0.745 40 L CB -1.287 40.770 42.059 -0.004 0.000 0.898 40 L HN 0.522 nan 8.230 nan 0.000 0.433 41 G N -0.218 108.589 108.800 0.012 0.000 2.421 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 41 G C 1.591 176.533 174.900 0.069 0.000 1.171 41 G CA 0.721 45.834 45.100 0.022 0.000 0.775 41 G HN 0.481 nan 8.290 nan 0.000 0.543 42 G N 0.007 108.848 108.800 0.070 0.000 2.432 42 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 42 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 42 G C 1.813 176.805 174.900 0.154 0.000 1.135 42 G CA 1.725 46.906 45.100 0.134 0.000 0.767 42 G HN 0.396 nan 8.290 nan 0.000 0.550 43 T N 1.142 115.754 114.554 0.097 0.000 2.777 43 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 43 T C 2.427 177.188 174.700 0.102 0.000 1.040 43 T CA 0.674 62.824 62.100 0.082 0.000 1.141 43 T CB -0.163 68.737 68.868 0.054 0.000 0.868 43 T HN 0.150 nan 8.240 nan 0.000 0.444 44 L N -0.138 121.152 121.223 0.113 0.000 2.046 44 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 44 L C 2.415 179.410 176.870 0.208 0.000 1.077 44 L CA 1.518 56.436 54.840 0.129 0.000 0.747 44 L CB -0.574 41.545 42.059 0.101 0.000 0.896 44 L HN 0.272 nan 8.230 nan 0.000 0.432 45 Y N 0.995 121.340 120.300 0.075 0.000 2.181 45 Y HA -0.306 4.244 4.550 -0.000 0.000 0.288 45 Y C 2.932 178.935 175.900 0.171 0.000 1.146 45 Y CA 1.364 59.534 58.100 0.116 0.000 1.164 45 Y CB -0.522 37.972 38.460 0.057 0.000 0.982 45 Y HN 0.293 nan 8.280 nan 0.000 0.515 46 S N -0.165 115.553 115.700 0.030 0.000 2.382 46 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 46 S C 2.069 176.653 174.600 -0.027 0.000 1.027 46 S CA 1.491 59.643 58.200 -0.080 0.000 0.991 46 S CB -1.055 62.143 63.200 -0.004 0.000 0.823 46 S HN 0.527 nan 8.310 nan 0.000 0.469 47 L N -0.395 120.860 121.223 0.053 0.000 2.083 47 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 47 L C 2.672 179.594 176.870 0.087 0.000 1.083 47 L CA 1.854 56.734 54.840 0.068 0.000 0.752 47 L CB -0.751 41.363 42.059 0.092 0.000 0.899 47 L HN 0.380 nan 8.230 nan 0.000 0.433 48 Y N 0.294 120.609 120.300 0.024 0.000 2.145 48 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 48 Y C 2.681 178.616 175.900 0.058 0.000 1.145 48 Y CA 1.480 59.612 58.100 0.053 0.000 1.148 48 Y CB -0.706 37.800 38.460 0.077 0.000 0.981 48 Y HN 0.126 nan 8.280 nan 0.000 0.507 49 C N 0.774 119.918 119.300 -0.260 0.000 2.413 49 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 49 C C 2.871 177.842 174.990 -0.032 0.000 1.265 49 C CA 1.135 60.018 59.018 -0.224 0.000 1.752 49 C CB -1.606 25.981 27.740 -0.255 0.000 1.998 49 C HN 0.725 nan 8.230 nan 0.000 0.489 50 L N 1.444 122.643 121.223 -0.041 0.000 2.056 50 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 50 L C 2.438 179.318 176.870 0.017 0.000 1.078 50 L CA 2.446 57.282 54.840 -0.006 0.000 0.749 50 L CB -1.495 40.561 42.059 -0.005 0.000 0.901 50 L HN 0.423 nan 8.230 nan 0.000 0.433 51 G N -0.697 108.115 108.800 0.020 0.000 2.418 51 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G C 1.269 176.274 174.900 0.174 0.000 1.158 51 G CA 0.714 45.876 45.100 0.105 0.000 0.771 51 G HN 0.609 nan 8.290 nan 0.000 0.545 52 W N 1.774 122.971 121.300 -0.172 0.000 2.354 52 W HA 0.081 4.741 4.660 -0.000 0.000 0.315 52 W C 2.681 179.282 176.519 0.136 0.000 1.206 52 W CA 2.147 59.449 57.345 -0.073 0.000 1.290 52 W CB -0.379 28.887 29.460 -0.323 0.000 1.152 52 W HN 0.218 nan 8.180 nan 0.000 0.489 53 A N -0.531 122.252 122.820 -0.062 0.000 2.119 53 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 53 A C 1.948 179.385 177.584 -0.244 0.000 1.153 53 A CA 1.693 53.581 52.037 -0.247 0.000 0.692 53 A CB -0.903 18.053 19.000 -0.074 0.000 0.799 53 A HN 0.236 nan 8.150 nan 0.000 0.458 54 S N -0.914 114.685 115.700 -0.167 0.000 2.423 54 S HA 0.119 4.589 4.470 -0.000 0.000 0.231 54 S C 0.094 174.301 174.600 -0.655 0.000 1.014 54 S CA 0.490 58.481 58.200 -0.349 0.000 0.965 54 S CB -0.259 62.751 63.200 -0.317 0.000 0.785 54 S HN 0.495 nan 8.310 nan 0.000 0.495 55 F N 2.011 121.765 119.950 -0.327 0.000 2.458 55 F HA 0.438 4.965 4.527 -0.000 0.000 0.330 55 F C -2.199 173.180 175.800 -0.701 0.000 1.082 55 F CA -2.663 55.098 58.000 -0.398 0.000 0.995 55 F CB 0.844 39.667 39.000 -0.296 0.000 1.170 55 F HN -0.121 nan 8.300 nan 0.000 0.478 56 P HA 0.163 nan 4.420 nan 0.000 0.279 56 P C -0.941 176.041 177.300 -0.531 0.000 1.239 56 P CA -0.214 62.624 63.100 -0.436 0.000 0.789 56 P CB 0.785 32.359 31.700 -0.209 0.000 0.933 57 H N 0.971 119.980 119.070 -0.101 0.000 2.490 57 H HA 0.175 4.731 4.556 -0.000 0.000 0.285 57 H C 0.335 175.648 175.328 -0.025 0.000 1.127 57 H CA -0.729 55.286 56.048 -0.056 0.000 0.993 57 H CB 0.131 29.849 29.762 -0.074 0.000 1.653 57 H HN 0.237 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.401 120.400 0.001 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.288 56.287 0.001 0.000 0.838 58 K CB 0.000 32.506 32.500 0.009 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543