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 3abl_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 39.005 39.000 0.008 0.000 1.145 2 E N 0.396 120.717 120.200 0.201 0.000 2.221 2 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 2 E C -1.049 175.622 176.600 0.117 0.000 0.933 2 E CA -1.187 55.284 56.400 0.118 0.000 0.809 2 E CB 1.668 31.406 29.700 0.064 0.000 1.190 2 E HN 0.400 nan 8.360 nan 0.000 0.406 3 N N 2.276 121.024 118.700 0.080 0.000 2.406 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.265 3 N C -0.297 175.248 175.510 0.058 0.000 1.203 3 N CA 0.299 53.387 53.050 0.064 0.000 0.945 3 N CB 0.360 38.873 38.487 0.044 0.000 1.165 3 N HN 0.381 nan 8.380 nan 0.000 0.485 4 R N 3.083 123.623 120.500 0.066 0.000 2.586 4 R HA 0.124 4.464 4.340 -0.000 0.000 0.336 4 R C 1.210 177.547 176.300 0.061 0.000 1.060 4 R CA -0.181 55.955 56.100 0.059 0.000 1.079 4 R CB -0.010 30.329 30.300 0.065 0.000 1.317 4 R HN 0.346 nan 8.270 nan 0.000 0.568 5 V N 1.271 121.218 119.914 0.056 0.000 2.278 5 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 5 V C 2.628 178.758 176.094 0.060 0.000 1.062 5 V CA 2.397 64.731 62.300 0.057 0.000 1.038 5 V CB -0.740 31.108 31.823 0.041 0.000 0.646 5 V HN 0.378 nan 8.190 nan 0.000 0.447 6 A N -0.385 122.463 122.820 0.046 0.000 1.927 6 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 6 A C 2.170 179.779 177.584 0.042 0.000 1.185 6 A CA 2.391 54.452 52.037 0.040 0.000 0.639 6 A CB -0.581 18.436 19.000 0.029 0.000 0.820 6 A HN 0.684 nan 8.150 nan 0.000 0.451 7 E N -0.664 119.561 120.200 0.041 0.000 2.106 7 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 7 E C 2.013 178.639 176.600 0.043 0.000 0.984 7 E CA 1.111 57.529 56.400 0.030 0.000 0.806 7 E CB -0.059 29.657 29.700 0.027 0.000 0.750 7 E HN 0.388 nan 8.360 nan 0.000 0.458 8 K N 0.803 121.260 120.400 0.095 0.000 2.103 8 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 8 K C 2.123 178.866 176.600 0.239 0.000 1.052 8 K CA 0.922 57.327 56.287 0.195 0.000 0.945 8 K CB -0.180 32.473 32.500 0.255 0.000 0.722 8 K HN 0.206 nan 8.250 nan 0.000 0.443 9 Q N 0.763 120.656 119.800 0.155 0.000 2.096 9 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 9 Q C 2.197 178.253 176.000 0.093 0.000 0.982 9 Q CA 1.651 57.536 55.803 0.136 0.000 0.850 9 Q CB -0.113 28.673 28.738 0.080 0.000 0.901 9 Q HN 0.246 nan 8.270 nan 0.000 0.422 10 K N 0.564 120.990 120.400 0.043 0.000 2.025 10 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 10 K C 2.091 178.665 176.600 -0.042 0.000 1.049 10 K CA 0.816 57.105 56.287 0.004 0.000 0.933 10 K CB -0.125 32.370 32.500 -0.009 0.000 0.714 10 K HN 0.105 nan 8.250 nan 0.000 0.438 11 L N 0.976 122.138 121.223 -0.101 0.000 2.013 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 11 L C 1.796 178.442 176.870 -0.373 0.000 1.073 11 L CA 1.847 56.514 54.840 -0.287 0.000 0.753 11 L CB -0.671 41.112 42.059 -0.460 0.000 0.890 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 F N -0.883 119.065 119.950 -0.004 0.000 2.661 12 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 12 F C 2.222 178.018 175.800 -0.007 0.000 1.137 12 F CA 0.562 58.558 58.000 -0.006 0.000 1.454 12 F CB -0.233 38.766 39.000 -0.002 0.000 1.103 12 F HN 0.241 nan 8.300 nan 0.000 0.577 13 Q N 0.064 119.916 119.800 0.085 0.000 2.319 13 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 13 Q C 0.482 176.488 176.000 0.011 0.000 0.896 13 Q CA -0.157 55.679 55.803 0.054 0.000 0.942 13 Q CB 0.205 28.972 28.738 0.048 0.000 1.083 13 Q HN 0.338 nan 8.270 nan 0.000 0.510 14 E N 1.901 122.086 120.200 -0.024 0.000 2.465 14 E HA -0.121 4.229 4.350 -0.000 0.000 0.260 14 E C -0.570 176.017 176.600 -0.022 0.000 0.980 14 E CA -0.103 56.275 56.400 -0.037 0.000 0.927 14 E CB 0.493 30.149 29.700 -0.072 0.000 0.934 14 E HN -0.044 nan 8.360 nan 0.000 0.459 15 D N 3.823 124.214 120.400 -0.016 0.000 2.600 15 D HA -0.017 4.623 4.640 -0.000 0.000 0.226 15 D C -0.124 176.166 176.300 -0.017 0.000 1.119 15 D CA -0.019 53.974 54.000 -0.011 0.000 1.051 15 D CB -0.509 40.286 40.800 -0.008 0.000 1.106 15 D HN 0.437 nan 8.370 nan 0.000 0.491 16 N N 0.521 119.208 118.700 -0.022 0.000 2.200 16 N HA 0.149 4.889 4.740 -0.000 0.000 0.224 16 N C 1.340 176.836 175.510 -0.023 0.000 1.179 16 N CA 0.058 53.092 53.050 -0.026 0.000 0.877 16 N CB 0.417 38.881 38.487 -0.039 0.000 1.072 16 N HN 0.163 nan 8.380 nan 0.000 0.519 17 G N 0.273 109.063 108.800 -0.016 0.000 2.175 17 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 17 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 17 G C -0.285 174.602 174.900 -0.022 0.000 0.979 17 G CA 0.482 45.573 45.100 -0.014 0.000 0.663 17 G HN 0.377 nan 8.290 nan 0.000 0.533 18 L N 2.074 123.278 121.223 -0.031 0.000 2.371 18 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 18 L C -0.953 175.888 176.870 -0.049 0.000 1.124 18 L CA -1.889 52.918 54.840 -0.056 0.000 0.816 18 L CB 0.763 42.781 42.059 -0.068 0.000 1.129 18 L HN 0.027 nan 8.230 nan 0.000 0.448 19 P HA -0.018 nan 4.420 nan 0.000 0.274 19 P C 0.706 177.967 177.300 -0.066 0.000 1.231 19 P CA -0.279 62.785 63.100 -0.059 0.000 0.790 19 P CB 1.473 33.163 31.700 -0.017 0.000 0.951 20 V N 2.339 122.282 119.914 0.049 0.000 2.469 20 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 20 V C 2.364 178.499 176.094 0.069 0.000 1.064 20 V CA 2.338 64.686 62.300 0.080 0.000 1.066 20 V CB -1.584 30.276 31.823 0.062 0.000 0.667 20 V HN 0.726 nan 8.190 nan 0.000 0.461 21 H N -0.849 118.231 119.070 0.017 0.000 2.561 21 H HA 0.016 4.572 4.556 -0.000 0.000 0.278 21 H C 1.401 176.746 175.328 0.028 0.000 1.014 21 H CA 1.293 57.349 56.048 0.014 0.000 1.211 21 H CB -0.181 29.575 29.762 -0.010 0.000 1.365 21 H HN 0.520 nan 8.280 nan 0.000 0.594 22 L N -0.184 120.817 121.223 -0.370 0.000 3.086 22 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 22 L C 1.995 178.815 176.870 -0.083 0.000 1.184 22 L CA -0.077 54.612 54.840 -0.252 0.000 1.002 22 L CB 0.444 42.269 42.059 -0.390 0.000 1.383 22 L HN -0.008 nan 8.230 nan 0.000 0.582 23 K N 1.039 121.451 120.400 0.021 0.000 2.432 23 K HA 0.019 4.339 4.320 -0.000 0.000 0.196 23 K C 1.838 178.436 176.600 -0.003 0.000 1.038 23 K CA 0.878 57.197 56.287 0.054 0.000 0.986 23 K CB 0.112 32.727 32.500 0.191 0.000 0.782 23 K HN 0.286 nan 8.250 nan 0.000 0.485 24 G N -0.216 108.683 108.800 0.165 0.000 2.650 24 G HA2 0.258 4.218 3.960 -0.000 0.000 0.214 24 G HA3 0.258 4.218 3.960 -0.000 0.000 0.214 24 G C 0.496 175.375 174.900 -0.035 0.000 1.136 24 G CA 0.343 45.492 45.100 0.083 0.000 0.789 24 G HN 0.568 nan 8.290 nan 0.000 0.536 25 G N -1.450 107.333 108.800 -0.028 0.000 2.352 25 G HA2 0.318 4.278 3.960 -0.000 0.000 0.324 25 G HA3 0.318 4.278 3.960 -0.000 0.000 0.324 25 G C 0.885 175.785 174.900 -0.001 0.000 1.249 25 G CA 0.243 45.324 45.100 -0.032 0.000 1.053 25 G HN 0.977 nan 8.290 nan 0.000 0.492 26 A N -1.290 121.530 122.820 -0.000 0.000 2.015 26 A HA 0.220 4.540 4.320 -0.000 0.000 0.219 26 A C 2.449 180.051 177.584 0.031 0.000 1.163 26 A CA 2.934 54.978 52.037 0.012 0.000 0.646 26 A CB -0.820 18.184 19.000 0.007 0.000 0.806 26 A HN 1.425 nan 8.150 nan 0.000 0.448 27 T N 0.316 114.891 114.554 0.036 0.000 2.915 27 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 27 T C 1.307 176.050 174.700 0.071 0.000 1.071 27 T CA 1.476 63.605 62.100 0.049 0.000 1.132 27 T CB -0.328 68.570 68.868 0.050 0.000 0.878 27 T HN 0.462 nan 8.240 nan 0.000 0.479 28 D N 1.270 121.715 120.400 0.074 0.000 2.117 28 D HA -0.032 4.608 4.640 -0.000 0.000 0.198 28 D C 2.192 178.574 176.300 0.136 0.000 0.982 28 D CA 0.745 54.805 54.000 0.100 0.000 0.828 28 D CB -0.383 40.462 40.800 0.074 0.000 0.967 28 D HN 0.402 nan 8.370 nan 0.000 0.464 29 N N 0.584 119.347 118.700 0.104 0.000 2.120 29 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 29 N C 2.132 177.745 175.510 0.173 0.000 1.024 29 N CA 0.677 53.817 53.050 0.150 0.000 0.852 29 N CB -0.010 38.530 38.487 0.088 0.000 1.003 29 N HN 0.243 nan 8.380 nan 0.000 0.424 30 I N 0.892 121.526 120.570 0.106 0.000 2.179 30 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 30 I C 2.344 178.507 176.117 0.077 0.000 1.088 30 I CA 0.832 62.179 61.300 0.078 0.000 1.357 30 I CB -0.156 37.874 38.000 0.050 0.000 1.051 30 I HN 0.061 nan 8.210 nan 0.000 0.409 31 L N -0.027 121.254 121.223 0.097 0.000 2.056 31 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 31 L C 2.441 179.370 176.870 0.098 0.000 1.078 31 L CA 1.746 56.635 54.840 0.083 0.000 0.749 31 L CB -1.006 41.107 42.059 0.089 0.000 0.901 31 L HN 0.249 nan 8.230 nan 0.000 0.433 32 Y N 0.653 120.991 120.300 0.063 0.000 2.040 32 Y HA -0.351 4.199 4.550 -0.000 0.000 0.275 32 Y C 2.709 178.639 175.900 0.050 0.000 1.171 32 Y CA 2.261 60.406 58.100 0.075 0.000 1.123 32 Y CB -0.336 38.198 38.460 0.124 0.000 0.963 32 Y HN 0.129 nan 8.280 nan 0.000 0.493 33 R N -0.656 119.740 120.500 -0.173 0.000 2.081 33 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 33 R C 2.251 178.436 176.300 -0.192 0.000 1.131 33 R CA 1.593 57.547 56.100 -0.244 0.000 0.960 33 R CB -0.658 29.624 30.300 -0.030 0.000 0.856 33 R HN 0.298 nan 8.270 nan 0.000 0.436 34 V N 0.549 120.402 119.914 -0.101 0.000 2.295 34 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 34 V C 2.111 178.147 176.094 -0.098 0.000 1.049 34 V CA 2.269 64.524 62.300 -0.074 0.000 1.024 34 V CB -0.596 31.208 31.823 -0.032 0.000 0.648 34 V HN 0.425 nan 8.190 nan 0.000 0.447 35 T N -0.199 114.286 114.554 -0.114 0.000 2.643 35 T HA -0.276 4.074 4.350 -0.000 0.000 0.264 35 T C 1.896 176.506 174.700 -0.149 0.000 1.045 35 T CA 2.217 64.256 62.100 -0.102 0.000 1.155 35 T CB -0.361 68.472 68.868 -0.059 0.000 0.863 35 T HN 0.317 nan 8.240 nan 0.000 0.420 36 M N 1.398 120.824 119.600 -0.290 0.000 2.159 36 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 36 M C 2.182 178.384 176.300 -0.163 0.000 1.063 36 M CA 1.550 56.686 55.300 -0.273 0.000 1.110 36 M CB -1.048 31.231 32.600 -0.535 0.000 1.374 36 M HN 0.163 nan 8.290 nan 0.000 0.411 37 T N 0.734 115.192 114.554 -0.159 0.000 2.708 37 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 37 T C 1.805 176.469 174.700 -0.060 0.000 1.037 37 T CA 1.833 63.878 62.100 -0.092 0.000 1.146 37 T CB -0.529 68.291 68.868 -0.080 0.000 0.865 37 T HN 0.395 nan 8.240 nan 0.000 0.435 38 L N 0.450 121.638 121.223 -0.058 0.000 2.042 38 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 38 L C 2.942 179.803 176.870 -0.016 0.000 1.076 38 L CA 1.043 55.863 54.840 -0.033 0.000 0.749 38 L CB -0.802 41.240 42.059 -0.029 0.000 0.893 38 L HN 0.390 nan 8.230 nan 0.000 0.432 39 C N -0.409 118.874 119.300 -0.028 0.000 2.446 39 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 39 C C 2.723 177.714 174.990 0.002 0.000 1.275 39 C CA 0.440 59.452 59.018 -0.010 0.000 1.727 39 C CB -0.703 27.026 27.740 -0.020 0.000 2.010 39 C HN 0.422 nan 8.230 nan 0.000 0.486 40 L N 0.639 121.856 121.223 -0.010 0.000 2.068 40 L HA 0.062 4.402 4.340 -0.000 0.000 0.204 40 L C 2.885 179.768 176.870 0.021 0.000 1.076 40 L CA 1.663 56.507 54.840 0.006 0.000 0.753 40 L CB -1.423 40.634 42.059 -0.004 0.000 0.910 40 L HN 0.458 nan 8.230 nan 0.000 0.439 41 G N 0.239 109.044 108.800 0.009 0.000 2.446 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 41 G C 1.596 176.536 174.900 0.067 0.000 1.168 41 G CA 0.843 45.955 45.100 0.020 0.000 0.771 41 G HN 0.479 nan 8.290 nan 0.000 0.551 42 G N -0.117 108.724 108.800 0.067 0.000 2.432 42 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 42 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 42 G C 1.821 176.800 174.900 0.131 0.000 1.135 42 G CA 1.731 46.907 45.100 0.128 0.000 0.767 42 G HN 0.407 nan 8.290 nan 0.000 0.550 43 T N 1.124 115.727 114.554 0.083 0.000 2.857 43 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 43 T C 2.416 177.170 174.700 0.090 0.000 1.048 43 T CA 0.632 62.773 62.100 0.068 0.000 1.139 43 T CB -0.128 68.766 68.868 0.044 0.000 0.874 43 T HN 0.156 nan 8.240 nan 0.000 0.455 44 L N -0.261 121.027 121.223 0.107 0.000 2.093 44 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 44 L C 2.395 179.392 176.870 0.212 0.000 1.085 44 L CA 1.302 56.220 54.840 0.130 0.000 0.755 44 L CB -0.557 41.564 42.059 0.104 0.000 0.904 44 L HN 0.243 nan 8.230 nan 0.000 0.435 45 Y N 1.099 121.440 120.300 0.069 0.000 2.181 45 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 45 Y C 2.947 178.933 175.900 0.143 0.000 1.146 45 Y CA 1.333 59.493 58.100 0.099 0.000 1.164 45 Y CB -0.492 37.990 38.460 0.037 0.000 0.982 45 Y HN 0.282 nan 8.280 nan 0.000 0.515 46 S N -0.201 115.491 115.700 -0.013 0.000 2.382 46 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 46 S C 2.079 176.657 174.600 -0.036 0.000 1.027 46 S CA 1.460 59.592 58.200 -0.114 0.000 0.991 46 S CB -1.059 62.117 63.200 -0.040 0.000 0.823 46 S HN 0.516 nan 8.310 nan 0.000 0.469 47 L N -0.327 120.923 121.223 0.045 0.000 2.017 47 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 47 L C 2.659 179.579 176.870 0.084 0.000 1.073 47 L CA 2.049 56.928 54.840 0.065 0.000 0.745 47 L CB -0.874 41.239 42.059 0.090 0.000 0.894 47 L HN 0.356 nan 8.230 nan 0.000 0.432 48 Y N 0.279 120.613 120.300 0.056 0.000 2.097 48 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 48 Y C 2.739 178.700 175.900 0.103 0.000 1.152 48 Y CA 1.675 59.835 58.100 0.100 0.000 1.136 48 Y CB -0.695 37.852 38.460 0.146 0.000 0.975 48 Y HN 0.155 nan 8.280 nan 0.000 0.498 49 C N 0.540 119.770 119.300 -0.117 0.000 2.398 49 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 49 C C 2.879 177.854 174.990 -0.025 0.000 1.222 49 C CA 1.317 60.247 59.018 -0.147 0.000 1.746 49 C CB -1.602 25.988 27.740 -0.250 0.000 2.039 49 C HN 0.729 nan 8.230 nan 0.000 0.470 50 L N 0.969 122.172 121.223 -0.034 0.000 2.012 50 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 50 L C 2.557 179.429 176.870 0.004 0.000 1.073 50 L CA 2.366 57.203 54.840 -0.006 0.000 0.748 50 L CB -1.277 40.774 42.059 -0.013 0.000 0.891 50 L HN 0.483 nan 8.230 nan 0.000 0.431 51 G N -0.874 107.919 108.800 -0.011 0.000 2.446 51 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 51 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 51 G C 1.224 176.206 174.900 0.136 0.000 1.168 51 G CA 0.802 45.935 45.100 0.055 0.000 0.771 51 G HN 0.611 nan 8.290 nan 0.000 0.551 52 W N 1.640 122.829 121.300 -0.186 0.000 2.332 52 W HA 0.013 4.673 4.660 -0.000 0.000 0.321 52 W C 2.784 179.409 176.519 0.176 0.000 1.219 52 W CA 2.494 59.812 57.345 -0.046 0.000 1.277 52 W CB -0.260 29.031 29.460 -0.281 0.000 1.161 52 W HN 0.224 nan 8.180 nan 0.000 0.476 53 A N -0.691 122.306 122.820 0.294 0.000 2.172 53 A HA -0.087 4.234 4.320 -0.000 0.000 0.216 53 A C 1.857 179.386 177.584 -0.092 0.000 1.154 53 A CA 1.682 53.803 52.037 0.139 0.000 0.701 53 A CB -0.862 18.269 19.000 0.218 0.000 0.789 53 A HN 0.237 nan 8.150 nan 0.000 0.465 54 S N -1.099 114.507 115.700 -0.157 0.000 2.522 54 S HA 0.228 4.698 4.470 -0.000 0.000 0.227 54 S C -0.145 173.966 174.600 -0.816 0.000 0.986 54 S CA 0.348 58.283 58.200 -0.442 0.000 0.929 54 S CB -0.245 62.669 63.200 -0.478 0.000 0.769 54 S HN 0.470 nan 8.310 nan 0.000 0.529 55 F N 1.406 121.174 119.950 -0.302 0.000 2.561 55 F HA 0.474 5.001 4.527 -0.000 0.000 0.321 55 F C -2.398 173.017 175.800 -0.641 0.000 1.065 55 F CA -2.745 55.004 58.000 -0.418 0.000 0.934 55 F CB 0.823 39.562 39.000 -0.435 0.000 1.215 55 F HN -0.192 nan 8.300 nan 0.000 0.471 56 P HA 0.236 nan 4.420 nan 0.000 0.271 56 P C -1.177 175.745 177.300 -0.631 0.000 1.216 56 P CA 0.136 63.014 63.100 -0.369 0.000 0.776 56 P CB 0.784 32.371 31.700 -0.189 0.000 0.881 57 H N 0.000 118.964 119.070 -0.177 0.000 2.539 57 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 57 H CA 0.000 55.963 56.048 -0.142 0.000 1.023 57 H CB 0.000 29.613 29.762 -0.248 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496