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_W 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 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.443 120.762 120.200 0.199 0.000 2.244 2 E HA 0.278 4.628 4.350 0.000 0.000 0.266 2 E C -1.270 175.391 176.600 0.102 0.000 0.914 2 E CA -1.267 55.200 56.400 0.111 0.000 0.794 2 E CB 2.034 31.778 29.700 0.073 0.000 1.210 2 E HN 0.423 nan 8.360 nan 0.000 0.414 3 N N 2.141 120.883 118.700 0.070 0.000 2.415 3 N HA 0.021 4.761 4.740 0.000 0.000 0.250 3 N C -0.429 175.109 175.510 0.047 0.000 1.127 3 N CA 0.057 53.139 53.050 0.054 0.000 0.945 3 N CB 0.326 38.839 38.487 0.042 0.000 1.196 3 N HN 0.276 nan 8.380 nan 0.000 0.499 4 R N 3.299 123.827 120.500 0.047 0.000 2.609 4 R HA 0.163 4.503 4.340 0.000 0.000 0.326 4 R C 1.132 177.458 176.300 0.043 0.000 1.090 4 R CA -0.258 55.868 56.100 0.044 0.000 1.072 4 R CB -0.570 29.758 30.300 0.047 0.000 1.330 4 R HN 0.345 nan 8.270 nan 0.000 0.572 5 V N 0.658 120.595 119.914 0.039 0.000 2.358 5 V HA -0.232 3.888 4.120 0.000 0.000 0.246 5 V C 2.496 178.620 176.094 0.049 0.000 1.047 5 V CA 2.081 64.405 62.300 0.041 0.000 1.035 5 V CB -0.622 31.218 31.823 0.028 0.000 0.658 5 V HN 0.333 nan 8.190 nan 0.000 0.452 6 A N 0.409 123.253 122.820 0.039 0.000 1.940 6 A HA -0.330 3.990 4.320 0.000 0.000 0.221 6 A C 2.146 179.754 177.584 0.041 0.000 1.190 6 A CA 2.383 54.442 52.037 0.037 0.000 0.647 6 A CB -0.551 18.466 19.000 0.027 0.000 0.821 6 A HN 0.711 nan 8.150 nan 0.000 0.457 7 E N -0.453 119.771 120.200 0.040 0.000 2.106 7 E HA -0.182 4.168 4.350 0.000 0.000 0.192 7 E C 1.896 178.526 176.600 0.049 0.000 0.984 7 E CA 1.070 57.490 56.400 0.034 0.000 0.806 7 E CB -0.192 29.526 29.700 0.029 0.000 0.750 7 E HN 0.425 nan 8.360 nan 0.000 0.458 8 K N 1.365 121.821 120.400 0.093 0.000 2.057 8 K HA -0.130 4.190 4.320 0.000 0.000 0.206 8 K C 2.148 178.892 176.600 0.240 0.000 1.050 8 K CA 1.089 57.493 56.287 0.195 0.000 0.935 8 K CB -0.393 32.232 32.500 0.208 0.000 0.715 8 K HN 0.242 nan 8.250 nan 0.000 0.439 9 Q N 0.760 120.648 119.800 0.145 0.000 2.096 9 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 9 Q C 2.239 178.293 176.000 0.091 0.000 0.993 9 Q CA 1.845 57.719 55.803 0.119 0.000 0.862 9 Q CB -0.188 28.591 28.738 0.069 0.000 0.915 9 Q HN 0.281 nan 8.270 nan 0.000 0.416 10 K N 0.375 120.803 120.400 0.047 0.000 2.025 10 K HA -0.176 4.144 4.320 0.000 0.000 0.207 10 K C 2.069 178.647 176.600 -0.037 0.000 1.049 10 K CA 0.893 57.184 56.287 0.007 0.000 0.933 10 K CB -0.160 32.337 32.500 -0.005 0.000 0.714 10 K HN 0.080 nan 8.250 nan 0.000 0.438 11 L N 0.579 121.752 121.223 -0.085 0.000 2.013 11 L HA -0.144 4.196 4.340 0.000 0.000 0.212 11 L C 1.732 178.367 176.870 -0.391 0.000 1.073 11 L CA 1.831 56.507 54.840 -0.274 0.000 0.753 11 L CB -0.508 41.301 42.059 -0.417 0.000 0.890 11 L HN 0.177 nan 8.230 nan 0.000 0.432 12 F N -1.009 118.936 119.950 -0.009 0.000 2.710 12 F HA 0.036 4.563 4.527 0.000 0.000 0.298 12 F C 2.101 177.895 175.800 -0.010 0.000 1.137 12 F CA 0.466 58.460 58.000 -0.010 0.000 1.444 12 F CB -0.130 38.865 39.000 -0.007 0.000 1.111 12 F HN 0.224 nan 8.300 nan 0.000 0.580 13 Q N -0.182 119.668 119.800 0.083 0.000 2.282 13 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 13 Q C 0.205 176.208 176.000 0.005 0.000 0.878 13 Q CA -0.131 55.702 55.803 0.051 0.000 0.944 13 Q CB 0.327 29.096 28.738 0.050 0.000 1.100 13 Q HN 0.323 nan 8.270 nan 0.000 0.509 14 E N 2.032 122.213 120.200 -0.031 0.000 2.417 14 E HA -0.080 4.270 4.350 0.000 0.000 0.261 14 E C -0.560 176.021 176.600 -0.032 0.000 1.000 14 E CA -0.152 56.221 56.400 -0.044 0.000 0.919 14 E CB 0.468 30.119 29.700 -0.082 0.000 0.955 14 E HN -0.029 nan 8.360 nan 0.000 0.455 15 D N 3.820 124.206 120.400 -0.023 0.000 2.545 15 D HA -0.029 4.611 4.640 0.000 0.000 0.227 15 D C -0.018 176.268 176.300 -0.024 0.000 1.150 15 D CA -0.000 53.989 54.000 -0.017 0.000 1.046 15 D CB -0.345 40.448 40.800 -0.011 0.000 1.098 15 D HN 0.416 nan 8.370 nan 0.000 0.502 16 N N 1.205 119.887 118.700 -0.030 0.000 2.177 16 N HA 0.126 4.866 4.740 0.000 0.000 0.218 16 N C 1.379 176.869 175.510 -0.033 0.000 1.182 16 N CA 0.192 53.221 53.050 -0.036 0.000 0.882 16 N CB 0.346 38.802 38.487 -0.051 0.000 1.052 16 N HN 0.234 nan 8.380 nan 0.000 0.519 17 G N 0.441 109.226 108.800 -0.024 0.000 2.189 17 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 17 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 17 G C -0.244 174.637 174.900 -0.032 0.000 0.975 17 G CA 0.497 45.584 45.100 -0.022 0.000 0.644 17 G HN 0.365 nan 8.290 nan 0.000 0.537 18 L N 2.720 123.916 121.223 -0.044 0.000 2.367 18 L HA 0.329 4.669 4.340 0.000 0.000 0.275 18 L C -0.912 175.924 176.870 -0.056 0.000 1.129 18 L CA -1.680 53.118 54.840 -0.070 0.000 0.839 18 L CB 0.562 42.571 42.059 -0.084 0.000 1.133 18 L HN 0.065 nan 8.230 nan 0.000 0.453 19 P HA -0.022 nan 4.420 nan 0.000 0.274 19 P C 0.735 178.016 177.300 -0.031 0.000 1.246 19 P CA -0.336 62.747 63.100 -0.029 0.000 0.795 19 P CB 1.466 33.173 31.700 0.011 0.000 1.006 20 V N 1.686 121.648 119.914 0.079 0.000 2.469 20 V HA -0.236 3.884 4.120 0.000 0.000 0.251 20 V C 2.354 178.514 176.094 0.109 0.000 1.064 20 V CA 2.239 64.605 62.300 0.111 0.000 1.066 20 V CB -1.616 30.258 31.823 0.086 0.000 0.667 20 V HN 0.689 nan 8.190 nan 0.000 0.461 21 H N -0.705 118.377 119.070 0.020 0.000 2.546 21 H HA 0.029 4.585 4.556 0.000 0.000 0.277 21 H C 1.447 176.786 175.328 0.019 0.000 1.004 21 H CA 1.216 57.273 56.048 0.014 0.000 1.231 21 H CB -0.239 29.517 29.762 -0.011 0.000 1.382 21 H HN 0.518 nan 8.280 nan 0.000 0.580 22 L N -0.035 120.970 121.223 -0.364 0.000 2.906 22 L HA 0.223 4.563 4.340 0.000 0.000 0.255 22 L C 1.995 178.807 176.870 -0.096 0.000 1.166 22 L CA -0.070 54.612 54.840 -0.263 0.000 0.977 22 L CB 0.414 42.227 42.059 -0.412 0.000 1.313 22 L HN 0.005 nan 8.230 nan 0.000 0.549 23 K N 0.930 121.339 120.400 0.014 0.000 2.418 23 K HA 0.045 4.365 4.320 0.000 0.000 0.195 23 K C 1.873 178.412 176.600 -0.102 0.000 1.035 23 K CA 0.733 57.021 56.287 0.001 0.000 1.003 23 K CB 0.156 32.746 32.500 0.149 0.000 0.793 23 K HN 0.273 nan 8.250 nan 0.000 0.494 24 G N -0.210 108.640 108.800 0.084 0.000 2.650 24 G HA2 0.260 4.220 3.960 0.000 0.000 0.214 24 G HA3 0.260 4.220 3.960 0.000 0.000 0.214 24 G C 0.505 175.367 174.900 -0.063 0.000 1.136 24 G CA 0.380 45.474 45.100 -0.009 0.000 0.789 24 G HN 0.556 nan 8.290 nan 0.000 0.536 25 G N -1.461 107.311 108.800 -0.048 0.000 2.318 25 G HA2 0.343 4.303 3.960 0.000 0.000 0.367 25 G HA3 0.343 4.303 3.960 0.000 0.000 0.367 25 G C 0.880 175.770 174.900 -0.017 0.000 1.260 25 G CA 0.288 45.359 45.100 -0.048 0.000 1.055 25 G HN 0.934 nan 8.290 nan 0.000 0.484 26 A N -1.185 121.628 122.820 -0.012 0.000 1.969 26 A HA 0.196 4.516 4.320 0.000 0.000 0.218 26 A C 2.493 180.090 177.584 0.022 0.000 1.169 26 A CA 3.037 55.075 52.037 0.002 0.000 0.635 26 A CB -0.974 18.026 19.000 -0.000 0.000 0.810 26 A HN 1.384 nan 8.150 nan 0.000 0.445 27 T N 0.406 114.975 114.554 0.026 0.000 2.759 27 T HA -0.139 4.211 4.350 0.000 0.000 0.269 27 T C 1.443 176.179 174.700 0.061 0.000 1.042 27 T CA 1.678 63.802 62.100 0.040 0.000 1.140 27 T CB -0.422 68.469 68.868 0.039 0.000 0.864 27 T HN 0.485 nan 8.240 nan 0.000 0.455 28 D N 1.036 121.473 120.400 0.063 0.000 2.144 28 D HA -0.055 4.585 4.640 0.000 0.000 0.199 28 D C 2.163 178.535 176.300 0.120 0.000 0.984 28 D CA 0.802 54.853 54.000 0.086 0.000 0.834 28 D CB -0.396 40.435 40.800 0.052 0.000 0.955 28 D HN 0.446 nan 8.370 nan 0.000 0.465 29 N N 0.270 119.023 118.700 0.088 0.000 2.142 29 N HA -0.055 4.685 4.740 0.000 0.000 0.186 29 N C 2.110 177.732 175.510 0.187 0.000 1.023 29 N CA 0.534 53.665 53.050 0.135 0.000 0.852 29 N CB 0.139 38.669 38.487 0.071 0.000 0.998 29 N HN 0.222 nan 8.380 nan 0.000 0.424 30 I N 1.021 121.658 120.570 0.111 0.000 2.142 30 I HA -0.252 3.918 4.170 0.000 0.000 0.240 30 I C 2.326 178.490 176.117 0.078 0.000 1.078 30 I CA 0.743 62.090 61.300 0.079 0.000 1.343 30 I CB -0.216 37.814 38.000 0.050 0.000 1.046 30 I HN 0.062 nan 8.210 nan 0.000 0.405 31 L N 0.369 121.648 121.223 0.092 0.000 2.013 31 L HA -0.290 4.050 4.340 0.000 0.000 0.212 31 L C 2.527 179.459 176.870 0.103 0.000 1.073 31 L CA 2.018 56.909 54.840 0.085 0.000 0.753 31 L CB -1.198 40.919 42.059 0.096 0.000 0.890 31 L HN 0.295 nan 8.230 nan 0.000 0.432 32 Y N 0.318 120.650 120.300 0.053 0.000 2.128 32 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 32 Y C 2.695 178.623 175.900 0.047 0.000 1.154 32 Y CA 2.029 60.170 58.100 0.068 0.000 1.149 32 Y CB -0.266 38.260 38.460 0.110 0.000 0.976 32 Y HN 0.124 nan 8.280 nan 0.000 0.505 33 R N -0.658 119.766 120.500 -0.127 0.000 2.115 33 R HA -0.075 4.265 4.340 0.000 0.000 0.226 33 R C 2.214 178.411 176.300 -0.172 0.000 1.100 33 R CA 1.176 57.144 56.100 -0.220 0.000 0.980 33 R CB -0.385 29.908 30.300 -0.011 0.000 0.875 33 R HN 0.283 nan 8.270 nan 0.000 0.445 34 V N 0.328 120.186 119.914 -0.094 0.000 2.261 34 V HA -0.260 3.860 4.120 0.000 0.000 0.246 34 V C 2.066 178.104 176.094 -0.093 0.000 1.047 34 V CA 2.248 64.507 62.300 -0.068 0.000 1.015 34 V CB -0.512 31.294 31.823 -0.029 0.000 0.642 34 V HN 0.386 nan 8.190 nan 0.000 0.446 35 T N -0.283 114.206 114.554 -0.109 0.000 2.674 35 T HA -0.270 4.080 4.350 0.000 0.000 0.265 35 T C 1.889 176.501 174.700 -0.146 0.000 1.039 35 T CA 2.237 64.276 62.100 -0.100 0.000 1.150 35 T CB -0.342 68.484 68.868 -0.071 0.000 0.864 35 T HN 0.293 nan 8.240 nan 0.000 0.427 36 M N 1.182 120.613 119.600 -0.281 0.000 2.175 36 M HA -0.046 4.434 4.480 0.000 0.000 0.264 36 M C 2.231 178.438 176.300 -0.155 0.000 1.063 36 M CA 1.528 56.668 55.300 -0.268 0.000 1.119 36 M CB -0.968 31.319 32.600 -0.523 0.000 1.377 36 M HN 0.117 nan 8.290 nan 0.000 0.415 37 T N 0.684 115.152 114.554 -0.142 0.000 2.746 37 T HA -0.091 4.259 4.350 0.000 0.000 0.267 37 T C 1.803 176.469 174.700 -0.057 0.000 1.039 37 T CA 1.590 63.640 62.100 -0.083 0.000 1.142 37 T CB -0.389 68.436 68.868 -0.072 0.000 0.866 37 T HN 0.370 nan 8.240 nan 0.000 0.444 38 L N 0.407 121.596 121.223 -0.057 0.000 2.042 38 L HA -0.154 4.186 4.340 0.000 0.000 0.210 38 L C 2.929 179.790 176.870 -0.016 0.000 1.076 38 L CA 1.065 55.886 54.840 -0.032 0.000 0.749 38 L CB -0.791 41.251 42.059 -0.029 0.000 0.893 38 L HN 0.397 nan 8.230 nan 0.000 0.432 39 C N -0.183 119.100 119.300 -0.027 0.000 2.436 39 C HA -0.145 4.315 4.460 0.000 0.000 0.277 39 C C 2.766 177.757 174.990 0.001 0.000 1.241 39 C CA 0.538 59.549 59.018 -0.012 0.000 1.721 39 C CB -0.766 26.959 27.740 -0.025 0.000 2.043 39 C HN 0.422 nan 8.230 nan 0.000 0.472 40 L N 0.638 121.854 121.223 -0.012 0.000 2.093 40 L HA -0.000 4.340 4.340 0.000 0.000 0.208 40 L C 2.812 179.694 176.870 0.020 0.000 1.085 40 L CA 1.693 56.535 54.840 0.003 0.000 0.755 40 L CB -1.215 40.839 42.059 -0.008 0.000 0.904 40 L HN 0.516 nan 8.230 nan 0.000 0.435 41 G N -0.099 108.707 108.800 0.011 0.000 2.404 41 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 41 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 41 G C 1.611 176.557 174.900 0.076 0.000 1.174 41 G CA 0.700 45.815 45.100 0.023 0.000 0.780 41 G HN 0.457 nan 8.290 nan 0.000 0.537 42 G N 0.261 109.107 108.800 0.077 0.000 2.469 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 42 G C 1.850 176.828 174.900 0.131 0.000 1.150 42 G CA 1.840 47.021 45.100 0.135 0.000 0.763 42 G HN 0.393 nan 8.290 nan 0.000 0.561 43 T N 1.263 115.865 114.554 0.080 0.000 2.708 43 T HA -0.021 4.329 4.350 0.000 0.000 0.266 43 T C 2.442 177.193 174.700 0.085 0.000 1.037 43 T CA 0.965 63.103 62.100 0.064 0.000 1.146 43 T CB -0.207 68.686 68.868 0.042 0.000 0.865 43 T HN 0.164 nan 8.240 nan 0.000 0.435 44 L N -0.255 121.028 121.223 0.099 0.000 2.046 44 L HA -0.109 4.231 4.340 0.000 0.000 0.208 44 L C 2.431 179.426 176.870 0.209 0.000 1.077 44 L CA 1.440 56.355 54.840 0.124 0.000 0.747 44 L CB -0.631 41.484 42.059 0.094 0.000 0.896 44 L HN 0.242 nan 8.230 nan 0.000 0.432 45 Y N 1.165 121.497 120.300 0.054 0.000 2.207 45 Y HA -0.311 4.239 4.550 0.000 0.000 0.287 45 Y C 2.944 178.931 175.900 0.146 0.000 1.156 45 Y CA 1.295 59.444 58.100 0.081 0.000 1.182 45 Y CB -0.534 37.942 38.460 0.027 0.000 0.979 45 Y HN 0.309 nan 8.280 nan 0.000 0.521 46 S N -0.510 115.191 115.700 0.002 0.000 2.383 46 S HA -0.167 4.303 4.470 0.000 0.000 0.227 46 S C 2.100 176.690 174.600 -0.017 0.000 1.026 46 S CA 1.268 59.413 58.200 -0.091 0.000 0.981 46 S CB -1.007 62.172 63.200 -0.035 0.000 0.818 46 S HN 0.467 nan 8.310 nan 0.000 0.472 47 L N -0.072 121.184 121.223 0.055 0.000 1.989 47 L HA -0.087 4.253 4.340 0.000 0.000 0.211 47 L C 2.627 179.561 176.870 0.107 0.000 1.071 47 L CA 2.100 56.985 54.840 0.076 0.000 0.749 47 L CB -0.988 41.128 42.059 0.094 0.000 0.890 47 L HN 0.332 nan 8.230 nan 0.000 0.431 48 Y N 0.152 120.487 120.300 0.058 0.000 2.139 48 Y HA -0.395 4.155 4.550 0.000 0.000 0.282 48 Y C 2.635 178.585 175.900 0.083 0.000 1.179 48 Y CA 1.761 59.917 58.100 0.094 0.000 1.161 48 Y CB -0.648 37.898 38.460 0.143 0.000 0.970 48 Y HN 0.200 nan 8.280 nan 0.000 0.511 49 C N 0.084 119.338 119.300 -0.077 0.000 2.440 49 C HA -0.145 4.315 4.460 0.000 0.000 0.278 49 C C 2.856 177.853 174.990 0.012 0.000 1.295 49 C CA 0.972 59.915 59.018 -0.125 0.000 1.738 49 C CB -1.501 26.092 27.740 -0.244 0.000 1.987 49 C HN 0.719 nan 8.230 nan 0.000 0.492 50 L N 1.211 122.431 121.223 -0.004 0.000 2.017 50 L HA -0.048 4.292 4.340 0.000 0.000 0.208 50 L C 2.512 179.400 176.870 0.030 0.000 1.073 50 L CA 2.294 57.143 54.840 0.014 0.000 0.745 50 L CB -1.278 40.781 42.059 0.001 0.000 0.894 50 L HN 0.436 nan 8.230 nan 0.000 0.432 51 G N -0.729 108.093 108.800 0.037 0.000 2.442 51 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 51 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 51 G C 1.274 176.284 174.900 0.184 0.000 1.141 51 G CA 0.790 45.957 45.100 0.112 0.000 0.763 51 G HN 0.667 nan 8.290 nan 0.000 0.554 52 W N 1.529 122.750 121.300 -0.132 0.000 2.407 52 W HA 0.218 4.878 4.660 0.000 0.000 0.305 52 W C 2.642 179.264 176.519 0.171 0.000 1.196 52 W CA 1.804 59.130 57.345 -0.031 0.000 1.311 52 W CB -0.136 29.140 29.460 -0.305 0.000 1.135 52 W HN 0.200 nan 8.180 nan 0.000 0.514 53 A N -0.348 122.502 122.820 0.050 0.000 2.125 53 A HA -0.149 4.171 4.320 0.000 0.000 0.219 53 A C 1.916 179.377 177.584 -0.206 0.000 1.156 53 A CA 1.905 53.854 52.037 -0.147 0.000 0.671 53 A CB -0.977 18.054 19.000 0.052 0.000 0.794 53 A HN 0.254 nan 8.150 nan 0.000 0.459 54 S N -1.440 114.157 115.700 -0.171 0.000 2.527 54 S HA 0.275 4.745 4.470 0.000 0.000 0.222 54 S C -0.189 174.013 174.600 -0.664 0.000 0.985 54 S CA 0.218 58.188 58.200 -0.382 0.000 0.921 54 S CB -0.235 62.701 63.200 -0.440 0.000 0.772 54 S HN 0.453 nan 8.310 nan 0.000 0.529 55 F N 1.495 121.264 119.950 -0.302 0.000 2.563 55 F HA 0.459 4.986 4.527 0.000 0.000 0.316 55 F C -2.320 173.136 175.800 -0.573 0.000 1.076 55 F CA -2.657 55.121 58.000 -0.370 0.000 0.921 55 F CB 0.926 39.712 39.000 -0.356 0.000 1.209 55 F HN -0.180 nan 8.300 nan 0.000 0.462 56 P HA 0.135 nan 4.420 nan 0.000 0.269 56 P C -1.100 175.830 177.300 -0.617 0.000 1.209 56 P CA 0.300 63.197 63.100 -0.337 0.000 0.776 56 P CB 0.832 32.428 31.700 -0.172 0.000 0.876 57 H N 0.000 118.998 119.070 -0.121 0.000 2.539 57 H HA 0.000 4.556 4.556 0.000 0.000 0.296 57 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 57 H CB 0.000 29.718 29.762 -0.074 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496