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 3abm_1_J DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPH 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 0.394 120.719 120.200 0.208 0.000 2.235 2 E HA 0.287 4.637 4.350 -0.000 0.000 0.265 2 E C -1.168 175.493 176.600 0.102 0.000 0.940 2 E CA -1.173 55.297 56.400 0.118 0.000 0.819 2 E CB 1.511 31.256 29.700 0.076 0.000 1.206 2 E HN 0.396 nan 8.360 nan 0.000 0.409 3 N N 2.037 120.778 118.700 0.068 0.000 2.402 3 N HA 0.029 4.769 4.740 -0.000 0.000 0.252 3 N C -0.412 175.124 175.510 0.044 0.000 1.118 3 N CA 0.186 53.266 53.050 0.050 0.000 0.945 3 N CB 0.359 38.869 38.487 0.039 0.000 1.147 3 N HN 0.359 nan 8.380 nan 0.000 0.495 4 R N 3.102 123.629 120.500 0.044 0.000 2.586 4 R HA 0.135 4.475 4.340 -0.000 0.000 0.336 4 R C 1.179 177.504 176.300 0.042 0.000 1.060 4 R CA -0.208 55.917 56.100 0.042 0.000 1.079 4 R CB -0.091 30.237 30.300 0.046 0.000 1.317 4 R HN 0.330 nan 8.270 nan 0.000 0.568 5 V N 1.269 121.205 119.914 0.037 0.000 2.324 5 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 5 V C 2.586 178.708 176.094 0.048 0.000 1.060 5 V CA 2.422 64.746 62.300 0.040 0.000 1.042 5 V CB -0.625 31.214 31.823 0.028 0.000 0.650 5 V HN 0.385 nan 8.190 nan 0.000 0.450 6 A N -0.141 122.702 122.820 0.038 0.000 1.908 6 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 6 A C 2.140 179.746 177.584 0.036 0.000 1.181 6 A CA 2.125 54.182 52.037 0.034 0.000 0.627 6 A CB -0.510 18.505 19.000 0.025 0.000 0.818 6 A HN 0.692 nan 8.150 nan 0.000 0.445 7 E N -0.360 119.861 120.200 0.035 0.000 2.106 7 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 7 E C 1.846 178.469 176.600 0.038 0.000 0.984 7 E CA 1.080 57.496 56.400 0.026 0.000 0.806 7 E CB -0.082 29.631 29.700 0.022 0.000 0.750 7 E HN 0.344 nan 8.360 nan 0.000 0.458 8 K N 0.984 121.434 120.400 0.083 0.000 2.103 8 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 8 K C 2.093 178.823 176.600 0.216 0.000 1.052 8 K CA 0.954 57.347 56.287 0.176 0.000 0.945 8 K CB -0.170 32.468 32.500 0.229 0.000 0.722 8 K HN 0.215 nan 8.250 nan 0.000 0.443 9 Q N 0.684 120.566 119.800 0.137 0.000 2.084 9 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 9 Q C 2.172 178.220 176.000 0.080 0.000 0.978 9 Q CA 1.466 57.342 55.803 0.122 0.000 0.844 9 Q CB -0.076 28.705 28.738 0.071 0.000 0.898 9 Q HN 0.221 nan 8.270 nan 0.000 0.426 10 K N 0.540 120.961 120.400 0.035 0.000 2.026 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 10 K C 2.084 178.658 176.600 -0.043 0.000 1.048 10 K CA 0.985 57.271 56.287 -0.001 0.000 0.929 10 K CB -0.152 32.341 32.500 -0.012 0.000 0.713 10 K HN 0.101 nan 8.250 nan 0.000 0.439 11 L N 0.709 121.873 121.223 -0.097 0.000 1.989 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 11 L C 1.798 178.448 176.870 -0.365 0.000 1.071 11 L CA 1.842 56.515 54.840 -0.279 0.000 0.749 11 L CB -0.634 41.163 42.059 -0.437 0.000 0.890 11 L HN 0.146 nan 8.230 nan 0.000 0.431 12 F N -0.765 119.179 119.950 -0.009 0.000 2.748 12 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 12 F C 2.112 177.905 175.800 -0.011 0.000 1.154 12 F CA 0.571 58.564 58.000 -0.011 0.000 1.446 12 F CB -0.253 38.743 39.000 -0.008 0.000 1.112 12 F HN 0.266 nan 8.300 nan 0.000 0.584 13 Q N -0.098 119.742 119.800 0.067 0.000 2.247 13 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 13 Q C 0.370 176.372 176.000 0.004 0.000 0.872 13 Q CA -0.169 55.661 55.803 0.045 0.000 0.951 13 Q CB 0.319 29.083 28.738 0.043 0.000 1.099 13 Q HN 0.339 nan 8.270 nan 0.000 0.501 14 E N 1.965 122.146 120.200 -0.031 0.000 2.465 14 E HA -0.106 4.244 4.350 -0.000 0.000 0.260 14 E C -0.532 176.051 176.600 -0.028 0.000 0.980 14 E CA -0.035 56.340 56.400 -0.042 0.000 0.927 14 E CB 0.509 30.162 29.700 -0.078 0.000 0.934 14 E HN -0.028 nan 8.360 nan 0.000 0.459 15 D N 3.810 124.198 120.400 -0.021 0.000 2.688 15 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 15 D C -0.111 176.177 176.300 -0.021 0.000 1.116 15 D CA -0.145 53.846 54.000 -0.015 0.000 1.023 15 D CB -0.513 40.281 40.800 -0.010 0.000 1.100 15 D HN 0.406 nan 8.370 nan 0.000 0.487 16 N N 0.566 119.250 118.700 -0.027 0.000 2.204 16 N HA 0.159 4.899 4.740 -0.000 0.000 0.219 16 N C 1.403 176.896 175.510 -0.029 0.000 1.151 16 N CA 0.080 53.111 53.050 -0.032 0.000 0.867 16 N CB 0.445 38.905 38.487 -0.045 0.000 1.043 16 N HN 0.193 nan 8.380 nan 0.000 0.516 17 G N 0.083 108.870 108.800 -0.022 0.000 2.189 17 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 17 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 17 G C -0.220 174.664 174.900 -0.028 0.000 0.975 17 G CA 0.546 45.634 45.100 -0.020 0.000 0.644 17 G HN 0.374 nan 8.290 nan 0.000 0.537 18 L N 2.468 123.668 121.223 -0.039 0.000 2.371 18 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 18 L C -0.999 175.837 176.870 -0.057 0.000 1.124 18 L CA -1.887 52.914 54.840 -0.065 0.000 0.816 18 L CB 0.722 42.733 42.059 -0.080 0.000 1.129 18 L HN 0.032 nan 8.230 nan 0.000 0.448 19 P HA -0.002 nan 4.420 nan 0.000 0.276 19 P C 0.708 177.969 177.300 -0.066 0.000 1.244 19 P CA -0.348 62.720 63.100 -0.052 0.000 0.801 19 P CB 1.522 33.207 31.700 -0.025 0.000 1.006 20 V N 2.083 122.027 119.914 0.049 0.000 2.469 20 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 20 V C 2.385 178.527 176.094 0.080 0.000 1.064 20 V CA 2.351 64.702 62.300 0.086 0.000 1.066 20 V CB -1.607 30.259 31.823 0.072 0.000 0.667 20 V HN 0.719 nan 8.190 nan 0.000 0.461 21 H N -0.913 118.165 119.070 0.014 0.000 2.561 21 H HA -0.001 4.555 4.556 -0.000 0.000 0.278 21 H C 1.479 176.820 175.328 0.022 0.000 1.014 21 H CA 1.320 57.375 56.048 0.011 0.000 1.211 21 H CB -0.190 29.564 29.762 -0.013 0.000 1.365 21 H HN 0.510 nan 8.280 nan 0.000 0.594 22 L N -0.210 120.812 121.223 -0.334 0.000 2.966 22 L HA 0.186 4.526 4.340 -0.000 0.000 0.262 22 L C 2.055 178.877 176.870 -0.079 0.000 1.165 22 L CA -0.057 54.638 54.840 -0.241 0.000 0.978 22 L CB 0.394 42.213 42.059 -0.400 0.000 1.337 22 L HN 0.014 nan 8.230 nan 0.000 0.563 23 K N 0.882 121.294 120.400 0.020 0.000 2.439 23 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 23 K C 1.846 178.427 176.600 -0.032 0.000 1.041 23 K CA 0.860 57.170 56.287 0.038 0.000 0.970 23 K CB 0.105 32.714 32.500 0.182 0.000 0.773 23 K HN 0.294 nan 8.250 nan 0.000 0.479 24 G N -0.100 108.799 108.800 0.166 0.000 2.650 24 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 24 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 24 G C 0.497 175.379 174.900 -0.030 0.000 1.136 24 G CA 0.393 45.538 45.100 0.076 0.000 0.789 24 G HN 0.557 nan 8.290 nan 0.000 0.536 25 G N -1.527 107.255 108.800 -0.029 0.000 2.409 25 G HA2 0.317 4.277 3.960 -0.000 0.000 0.421 25 G HA3 0.317 4.277 3.960 -0.000 0.000 0.421 25 G C 0.835 175.733 174.900 -0.004 0.000 1.259 25 G CA 0.205 45.285 45.100 -0.033 0.000 1.011 25 G HN 0.983 nan 8.290 nan 0.000 0.497 26 A N -1.333 121.487 122.820 -0.001 0.000 2.066 26 A HA 0.279 4.599 4.320 -0.000 0.000 0.218 26 A C 2.440 180.041 177.584 0.030 0.000 1.157 26 A CA 2.796 54.840 52.037 0.011 0.000 0.670 26 A CB -0.716 18.288 19.000 0.006 0.000 0.804 26 A HN 1.359 nan 8.150 nan 0.000 0.453 27 T N 0.451 115.025 114.554 0.033 0.000 2.833 27 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 27 T C 1.382 176.122 174.700 0.067 0.000 1.054 27 T CA 1.584 63.712 62.100 0.046 0.000 1.135 27 T CB -0.372 68.522 68.868 0.045 0.000 0.869 27 T HN 0.478 nan 8.240 nan 0.000 0.466 28 D N 1.319 121.762 120.400 0.071 0.000 2.123 28 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 28 D C 2.181 178.560 176.300 0.131 0.000 0.992 28 D CA 0.876 54.933 54.000 0.095 0.000 0.833 28 D CB -0.415 40.424 40.800 0.066 0.000 0.954 28 D HN 0.424 nan 8.370 nan 0.000 0.455 29 N N 0.346 119.105 118.700 0.098 0.000 2.120 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 29 N C 2.123 177.737 175.510 0.173 0.000 1.024 29 N CA 0.653 53.788 53.050 0.142 0.000 0.852 29 N CB 0.014 38.546 38.487 0.075 0.000 1.003 29 N HN 0.248 nan 8.380 nan 0.000 0.424 30 I N 0.881 121.515 120.570 0.106 0.000 2.179 30 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 30 I C 2.333 178.496 176.117 0.077 0.000 1.088 30 I CA 0.731 62.078 61.300 0.078 0.000 1.357 30 I CB -0.180 37.849 38.000 0.049 0.000 1.051 30 I HN 0.036 nan 8.210 nan 0.000 0.409 31 L N 0.023 121.302 121.223 0.093 0.000 2.046 31 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 31 L C 2.483 179.409 176.870 0.094 0.000 1.077 31 L CA 1.810 56.697 54.840 0.078 0.000 0.747 31 L CB -0.978 41.133 42.059 0.087 0.000 0.896 31 L HN 0.288 nan 8.230 nan 0.000 0.432 32 Y N 0.324 120.657 120.300 0.056 0.000 2.128 32 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 32 Y C 2.665 178.593 175.900 0.045 0.000 1.154 32 Y CA 2.023 60.164 58.100 0.068 0.000 1.149 32 Y CB -0.233 38.298 38.460 0.118 0.000 0.976 32 Y HN 0.117 nan 8.280 nan 0.000 0.505 33 R N -0.641 119.775 120.500 -0.140 0.000 2.092 33 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 33 R C 2.245 178.440 176.300 -0.175 0.000 1.119 33 R CA 1.471 57.449 56.100 -0.203 0.000 0.970 33 R CB -0.548 29.749 30.300 -0.005 0.000 0.864 33 R HN 0.281 nan 8.270 nan 0.000 0.440 34 V N 0.487 120.345 119.914 -0.094 0.000 2.261 34 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 34 V C 2.120 178.153 176.094 -0.102 0.000 1.047 34 V CA 2.307 64.563 62.300 -0.073 0.000 1.015 34 V CB -0.602 31.202 31.823 -0.031 0.000 0.642 34 V HN 0.419 nan 8.190 nan 0.000 0.446 35 T N -0.226 114.258 114.554 -0.117 0.000 2.652 35 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 35 T C 1.884 176.489 174.700 -0.157 0.000 1.039 35 T CA 2.234 64.269 62.100 -0.109 0.000 1.153 35 T CB -0.359 68.459 68.868 -0.084 0.000 0.863 35 T HN 0.305 nan 8.240 nan 0.000 0.428 36 M N 1.298 120.719 119.600 -0.299 0.000 2.175 36 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 36 M C 2.194 178.395 176.300 -0.165 0.000 1.063 36 M CA 1.519 56.649 55.300 -0.284 0.000 1.119 36 M CB -0.973 31.298 32.600 -0.548 0.000 1.377 36 M HN 0.122 nan 8.290 nan 0.000 0.415 37 T N 0.544 115.004 114.554 -0.156 0.000 2.777 37 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 37 T C 1.793 176.456 174.700 -0.061 0.000 1.040 37 T CA 1.516 63.562 62.100 -0.090 0.000 1.141 37 T CB -0.361 68.459 68.868 -0.079 0.000 0.868 37 T HN 0.369 nan 8.240 nan 0.000 0.444 38 L N 0.364 121.551 121.223 -0.061 0.000 2.083 38 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 38 L C 2.864 179.721 176.870 -0.021 0.000 1.083 38 L CA 0.870 55.688 54.840 -0.037 0.000 0.752 38 L CB -0.682 41.356 42.059 -0.035 0.000 0.899 38 L HN 0.388 nan 8.230 nan 0.000 0.433 39 C N -0.245 119.035 119.300 -0.032 0.000 2.462 39 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 39 C C 2.738 177.727 174.990 -0.001 0.000 1.253 39 C CA 0.442 59.451 59.018 -0.015 0.000 1.713 39 C CB -0.726 26.999 27.740 -0.025 0.000 2.049 39 C HN 0.418 nan 8.230 nan 0.000 0.477 40 L N 0.769 121.984 121.223 -0.013 0.000 2.056 40 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 40 L C 2.832 179.713 176.870 0.018 0.000 1.078 40 L CA 1.790 56.631 54.840 0.002 0.000 0.749 40 L CB -1.246 40.808 42.059 -0.009 0.000 0.901 40 L HN 0.511 nan 8.230 nan 0.000 0.433 41 G N -0.309 108.495 108.800 0.007 0.000 2.402 41 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 41 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 41 G C 1.572 176.509 174.900 0.061 0.000 1.162 41 G CA 0.692 45.803 45.100 0.017 0.000 0.777 41 G HN 0.481 nan 8.290 nan 0.000 0.539 42 G N -0.105 108.733 108.800 0.063 0.000 2.448 42 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 42 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 42 G C 1.762 176.742 174.900 0.133 0.000 1.135 42 G CA 1.544 46.718 45.100 0.124 0.000 0.784 42 G HN 0.369 nan 8.290 nan 0.000 0.543 43 T N 1.299 115.903 114.554 0.083 0.000 2.821 43 T HA -0.001 4.349 4.350 -0.000 0.000 0.267 43 T C 2.398 177.154 174.700 0.092 0.000 1.046 43 T CA 0.647 62.788 62.100 0.070 0.000 1.139 43 T CB -0.134 68.761 68.868 0.045 0.000 0.871 43 T HN 0.159 nan 8.240 nan 0.000 0.454 44 L N -0.357 120.930 121.223 0.107 0.000 2.056 44 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 44 L C 2.386 179.379 176.870 0.206 0.000 1.078 44 L CA 1.274 56.191 54.840 0.128 0.000 0.749 44 L CB -0.557 41.562 42.059 0.100 0.000 0.901 44 L HN 0.231 nan 8.230 nan 0.000 0.433 45 Y N 1.134 121.474 120.300 0.067 0.000 2.181 45 Y HA -0.313 4.237 4.550 -0.000 0.000 0.288 45 Y C 2.968 178.956 175.900 0.147 0.000 1.146 45 Y CA 1.274 59.432 58.100 0.098 0.000 1.164 45 Y CB -0.552 37.930 38.460 0.037 0.000 0.982 45 Y HN 0.299 nan 8.280 nan 0.000 0.515 46 S N -0.172 115.537 115.700 0.014 0.000 2.370 46 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 46 S C 2.072 176.661 174.600 -0.020 0.000 1.033 46 S CA 1.666 59.824 58.200 -0.071 0.000 1.011 46 S CB -1.116 62.075 63.200 -0.016 0.000 0.852 46 S HN 0.510 nan 8.310 nan 0.000 0.457 47 L N -0.411 120.843 121.223 0.053 0.000 2.046 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 47 L C 2.645 179.565 176.870 0.083 0.000 1.077 47 L CA 1.874 56.754 54.840 0.066 0.000 0.747 47 L CB -0.898 41.213 42.059 0.087 0.000 0.896 47 L HN 0.331 nan 8.230 nan 0.000 0.432 48 Y N 0.515 120.843 120.300 0.046 0.000 2.081 48 Y HA -0.370 4.180 4.550 -0.000 0.000 0.280 48 Y C 2.751 178.699 175.900 0.080 0.000 1.163 48 Y CA 1.711 59.859 58.100 0.080 0.000 1.135 48 Y CB -0.728 37.801 38.460 0.115 0.000 0.970 48 Y HN 0.158 nan 8.280 nan 0.000 0.498 49 C N 0.593 119.799 119.300 -0.156 0.000 2.398 49 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 49 C C 2.875 177.852 174.990 -0.022 0.000 1.222 49 C CA 1.291 60.212 59.018 -0.161 0.000 1.746 49 C CB -1.640 25.958 27.740 -0.238 0.000 2.039 49 C HN 0.736 nan 8.230 nan 0.000 0.470 50 L N 1.082 122.286 121.223 -0.032 0.000 2.013 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 50 L C 2.596 179.469 176.870 0.004 0.000 1.073 50 L CA 2.337 57.173 54.840 -0.006 0.000 0.753 50 L CB -1.220 40.833 42.059 -0.009 0.000 0.890 50 L HN 0.487 nan 8.230 nan 0.000 0.432 51 G N -1.050 107.749 108.800 -0.002 0.000 2.442 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 51 G C 1.236 176.214 174.900 0.130 0.000 1.141 51 G CA 0.781 45.923 45.100 0.069 0.000 0.763 51 G HN 0.669 nan 8.290 nan 0.000 0.554 52 W N 1.409 122.598 121.300 -0.185 0.000 2.409 52 W HA 0.281 4.941 4.660 -0.000 0.000 0.299 52 W C 2.512 179.137 176.519 0.176 0.000 1.203 52 W CA 1.583 58.872 57.345 -0.092 0.000 1.298 52 W CB 0.011 29.247 29.460 -0.373 0.000 1.127 52 W HN 0.172 nan 8.180 nan 0.000 0.528 53 A N -0.499 122.359 122.820 0.064 0.000 2.235 53 A HA 0.024 4.344 4.320 -0.000 0.000 0.208 53 A C 1.779 179.257 177.584 -0.177 0.000 1.172 53 A CA 1.363 53.344 52.037 -0.094 0.000 0.786 53 A CB -0.719 18.342 19.000 0.101 0.000 0.804 53 A HN 0.194 nan 8.150 nan 0.000 0.479 54 S N -0.941 114.646 115.700 -0.188 0.000 2.527 54 S HA 0.291 4.761 4.470 -0.000 0.000 0.222 54 S C -0.218 173.906 174.600 -0.793 0.000 0.985 54 S CA 0.242 58.175 58.200 -0.444 0.000 0.921 54 S CB -0.198 62.705 63.200 -0.495 0.000 0.772 54 S HN 0.468 nan 8.310 nan 0.000 0.529 55 F N 1.656 121.421 119.950 -0.307 0.000 2.546 55 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 55 F C -2.407 172.990 175.800 -0.671 0.000 1.076 55 F CA -2.704 55.052 58.000 -0.406 0.000 0.928 55 F CB 0.981 39.754 39.000 -0.379 0.000 1.189 55 F HN -0.187 nan 8.300 nan 0.000 0.465 56 P HA 0.202 nan 4.420 nan 0.000 0.271 56 P C -1.140 175.734 177.300 -0.709 0.000 1.218 56 P CA 0.165 63.019 63.100 -0.411 0.000 0.780 56 P CB 0.871 32.447 31.700 -0.208 0.000 0.901 57 H N 0.000 118.983 119.070 -0.145 0.000 2.539 57 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 57 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 57 H CB 0.000 29.685 29.762 -0.128 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496