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 3abk_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 39.005 39.000 0.008 0.000 1.145 2 E N 0.144 120.465 120.200 0.202 0.000 2.281 2 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 2 E C -1.228 175.444 176.600 0.121 0.000 0.933 2 E CA -1.179 55.294 56.400 0.122 0.000 0.809 2 E CB 1.634 31.375 29.700 0.068 0.000 1.242 2 E HN 0.432 nan 8.360 nan 0.000 0.418 3 N N 1.822 120.570 118.700 0.081 0.000 2.415 3 N HA 0.036 4.776 4.740 -0.000 0.000 0.250 3 N C -0.372 175.174 175.510 0.059 0.000 1.127 3 N CA 0.230 53.319 53.050 0.066 0.000 0.945 3 N CB 0.354 38.868 38.487 0.045 0.000 1.196 3 N HN 0.358 nan 8.380 nan 0.000 0.499 4 R N 2.931 123.472 120.500 0.068 0.000 2.515 4 R HA 0.132 4.472 4.340 -0.000 0.000 0.294 4 R C 1.015 177.353 176.300 0.063 0.000 1.021 4 R CA -0.115 56.022 56.100 0.061 0.000 1.081 4 R CB 0.103 30.443 30.300 0.068 0.000 1.263 4 R HN 0.353 nan 8.270 nan 0.000 0.557 5 V N 0.892 120.840 119.914 0.057 0.000 2.490 5 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 5 V C 2.481 178.612 176.094 0.061 0.000 1.061 5 V CA 2.148 64.483 62.300 0.058 0.000 1.064 5 V CB -0.444 31.404 31.823 0.041 0.000 0.670 5 V HN 0.343 nan 8.190 nan 0.000 0.461 6 A N -0.431 122.417 122.820 0.048 0.000 1.972 6 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 6 A C 2.169 179.780 177.584 0.045 0.000 1.169 6 A CA 1.750 53.813 52.037 0.043 0.000 0.635 6 A CB -0.387 18.632 19.000 0.031 0.000 0.810 6 A HN 0.626 nan 8.150 nan 0.000 0.446 7 E N -0.240 119.987 120.200 0.045 0.000 2.077 7 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 7 E C 1.901 178.532 176.600 0.052 0.000 0.989 7 E CA 1.112 57.534 56.400 0.036 0.000 0.800 7 E CB -0.072 29.649 29.700 0.036 0.000 0.746 7 E HN 0.339 nan 8.360 nan 0.000 0.452 8 K N 0.959 121.420 120.400 0.100 0.000 2.057 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 8 K C 2.132 178.878 176.600 0.243 0.000 1.050 8 K CA 1.108 57.516 56.287 0.202 0.000 0.935 8 K CB -0.387 32.257 32.500 0.239 0.000 0.715 8 K HN 0.216 nan 8.250 nan 0.000 0.439 9 Q N 0.785 120.678 119.800 0.155 0.000 2.112 9 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 9 Q C 2.237 178.297 176.000 0.099 0.000 0.987 9 Q CA 1.627 57.509 55.803 0.132 0.000 0.858 9 Q CB -0.161 28.623 28.738 0.078 0.000 0.905 9 Q HN 0.260 nan 8.270 nan 0.000 0.420 10 K N 0.623 121.055 120.400 0.053 0.000 2.002 10 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 10 K C 2.113 178.692 176.600 -0.035 0.000 1.048 10 K CA 1.083 57.378 56.287 0.013 0.000 0.930 10 K CB -0.209 32.291 32.500 0.000 0.000 0.714 10 K HN 0.098 nan 8.250 nan 0.000 0.438 11 L N 0.751 121.919 121.223 -0.090 0.000 1.978 11 L HA -0.201 4.139 4.340 -0.000 0.000 0.218 11 L C 1.919 178.581 176.870 -0.347 0.000 1.075 11 L CA 1.921 56.593 54.840 -0.279 0.000 0.767 11 L CB -0.605 41.184 42.059 -0.450 0.000 0.890 11 L HN 0.191 nan 8.230 nan 0.000 0.434 12 F N -1.107 118.841 119.950 -0.003 0.000 2.748 12 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 12 F C 2.104 177.900 175.800 -0.006 0.000 1.154 12 F CA 0.478 58.475 58.000 -0.005 0.000 1.446 12 F CB -0.112 38.888 39.000 -0.000 0.000 1.112 12 F HN 0.265 nan 8.300 nan 0.000 0.584 13 Q N -0.089 119.765 119.800 0.090 0.000 2.247 13 Q HA 0.024 4.364 4.340 -0.000 0.000 0.211 13 Q C 0.357 176.366 176.000 0.016 0.000 0.861 13 Q CA -0.184 55.656 55.803 0.061 0.000 0.949 13 Q CB 0.313 29.084 28.738 0.055 0.000 1.115 13 Q HN 0.327 nan 8.270 nan 0.000 0.507 14 E N 2.066 122.253 120.200 -0.020 0.000 2.529 14 E HA -0.138 4.212 4.350 -0.000 0.000 0.259 14 E C -0.459 176.127 176.600 -0.024 0.000 0.966 14 E CA 0.032 56.410 56.400 -0.037 0.000 0.937 14 E CB 0.452 30.107 29.700 -0.075 0.000 0.923 14 E HN -0.024 nan 8.360 nan 0.000 0.468 15 D N 3.875 124.264 120.400 -0.019 0.000 2.845 15 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 15 D C -0.085 176.204 176.300 -0.019 0.000 1.158 15 D CA -0.170 53.822 54.000 -0.012 0.000 0.990 15 D CB -0.523 40.272 40.800 -0.008 0.000 1.094 15 D HN 0.437 nan 8.370 nan 0.000 0.486 16 N N 0.085 118.770 118.700 -0.026 0.000 2.214 16 N HA 0.140 4.880 4.740 -0.000 0.000 0.214 16 N C 1.460 176.953 175.510 -0.027 0.000 1.132 16 N CA 0.154 53.186 53.050 -0.031 0.000 0.856 16 N CB 0.350 38.810 38.487 -0.044 0.000 1.020 16 N HN 0.168 nan 8.380 nan 0.000 0.509 17 G N 0.110 108.899 108.800 -0.019 0.000 2.196 17 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 17 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 17 G C -0.123 174.761 174.900 -0.027 0.000 0.975 17 G CA 0.573 45.663 45.100 -0.018 0.000 0.648 17 G HN 0.388 nan 8.290 nan 0.000 0.538 18 L N 2.431 123.631 121.223 -0.039 0.000 2.426 18 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 18 L C -0.900 175.940 176.870 -0.051 0.000 1.169 18 L CA -1.609 53.193 54.840 -0.063 0.000 0.836 18 L CB 0.404 42.416 42.059 -0.078 0.000 1.112 18 L HN 0.068 nan 8.230 nan 0.000 0.465 19 P HA -0.009 nan 4.420 nan 0.000 0.274 19 P C 0.750 178.021 177.300 -0.049 0.000 1.231 19 P CA -0.338 62.738 63.100 -0.040 0.000 0.790 19 P CB 1.585 33.278 31.700 -0.012 0.000 0.951 20 V N 2.396 122.347 119.914 0.062 0.000 2.370 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 20 V C 2.355 178.506 176.094 0.096 0.000 1.068 20 V CA 2.475 64.835 62.300 0.100 0.000 1.061 20 V CB -1.537 30.334 31.823 0.080 0.000 0.656 20 V HN 0.716 nan 8.190 nan 0.000 0.455 21 H N -1.131 117.961 119.070 0.036 0.000 2.555 21 H HA 0.063 4.619 4.556 -0.000 0.000 0.269 21 H C 1.522 176.878 175.328 0.046 0.000 0.988 21 H CA 1.113 57.182 56.048 0.036 0.000 1.178 21 H CB -0.186 29.584 29.762 0.013 0.000 1.373 21 H HN 0.512 nan 8.280 nan 0.000 0.588 22 L N -0.012 120.981 121.223 -0.383 0.000 2.858 22 L HA 0.208 4.548 4.340 -0.000 0.000 0.251 22 L C 2.020 178.837 176.870 -0.088 0.000 1.149 22 L CA -0.057 54.632 54.840 -0.252 0.000 0.955 22 L CB 0.396 42.212 42.059 -0.405 0.000 1.289 22 L HN 0.004 nan 8.230 nan 0.000 0.542 23 K N 0.783 121.191 120.400 0.014 0.000 2.432 23 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 23 K C 1.834 178.378 176.600 -0.093 0.000 1.038 23 K CA 0.731 57.029 56.287 0.018 0.000 0.986 23 K CB 0.156 32.757 32.500 0.167 0.000 0.782 23 K HN 0.314 nan 8.250 nan 0.000 0.485 24 G N -0.131 108.721 108.800 0.086 0.000 2.623 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 0.432 175.297 174.900 -0.059 0.000 1.138 24 G CA 0.389 45.481 45.100 -0.013 0.000 0.794 24 G HN 0.515 nan 8.290 nan 0.000 0.535 25 G N -1.757 107.020 108.800 -0.038 0.000 2.331 25 G HA2 0.383 4.343 3.960 -0.000 0.000 0.402 25 G HA3 0.383 4.343 3.960 -0.000 0.000 0.402 25 G C 0.817 175.712 174.900 -0.007 0.000 1.275 25 G CA 0.190 45.267 45.100 -0.038 0.000 1.003 25 G HN 0.918 nan 8.290 nan 0.000 0.500 26 A N -1.064 121.753 122.820 -0.004 0.000 1.978 26 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 26 A C 2.538 180.140 177.584 0.030 0.000 1.170 26 A CA 3.230 55.273 52.037 0.010 0.000 0.636 26 A CB -1.101 17.903 19.000 0.006 0.000 0.810 26 A HN 1.546 nan 8.150 nan 0.000 0.448 27 T N 0.363 114.937 114.554 0.033 0.000 2.746 27 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 27 T C 1.436 176.179 174.700 0.071 0.000 1.039 27 T CA 1.536 63.665 62.100 0.048 0.000 1.142 27 T CB -0.462 68.435 68.868 0.048 0.000 0.866 27 T HN 0.486 nan 8.240 nan 0.000 0.444 28 D N 1.289 121.735 120.400 0.077 0.000 2.123 28 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 28 D C 2.175 178.557 176.300 0.136 0.000 0.992 28 D CA 0.871 54.934 54.000 0.105 0.000 0.833 28 D CB -0.460 40.387 40.800 0.078 0.000 0.954 28 D HN 0.448 nan 8.370 nan 0.000 0.455 29 N N 0.161 118.920 118.700 0.099 0.000 2.142 29 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 29 N C 2.013 177.624 175.510 0.168 0.000 1.023 29 N CA 0.673 53.808 53.050 0.141 0.000 0.852 29 N CB -0.045 38.489 38.487 0.078 0.000 0.998 29 N HN 0.196 nan 8.380 nan 0.000 0.424 30 I N 1.001 121.634 120.570 0.104 0.000 2.252 30 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 30 I C 2.296 178.457 176.117 0.074 0.000 1.102 30 I CA 0.640 61.986 61.300 0.077 0.000 1.385 30 I CB -0.216 37.813 38.000 0.049 0.000 1.064 30 I HN 0.045 nan 8.210 nan 0.000 0.414 31 L N -0.388 120.890 121.223 0.091 0.000 2.027 31 L HA -0.250 4.090 4.340 -0.000 0.000 0.206 31 L C 2.465 179.383 176.870 0.080 0.000 1.074 31 L CA 1.800 56.686 54.840 0.076 0.000 0.745 31 L CB -0.982 41.129 42.059 0.087 0.000 0.898 31 L HN 0.341 nan 8.230 nan 0.000 0.433 32 Y N 0.421 120.759 120.300 0.062 0.000 2.114 32 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 32 Y C 2.668 178.599 175.900 0.052 0.000 1.165 32 Y CA 2.198 60.343 58.100 0.076 0.000 1.148 32 Y CB -0.279 38.260 38.460 0.133 0.000 0.972 32 Y HN 0.114 nan 8.280 nan 0.000 0.504 33 R N -0.565 119.824 120.500 -0.185 0.000 2.092 33 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 33 R C 2.254 178.443 176.300 -0.185 0.000 1.119 33 R CA 1.528 57.488 56.100 -0.235 0.000 0.970 33 R CB -0.563 29.734 30.300 -0.006 0.000 0.864 33 R HN 0.295 nan 8.270 nan 0.000 0.440 34 V N 0.352 120.206 119.914 -0.101 0.000 2.343 34 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 34 V C 2.010 178.041 176.094 -0.104 0.000 1.051 34 V CA 2.233 64.486 62.300 -0.077 0.000 1.036 34 V CB -0.531 31.271 31.823 -0.035 0.000 0.654 34 V HN 0.424 nan 8.190 nan 0.000 0.451 35 T N -0.218 114.260 114.554 -0.127 0.000 2.701 35 T HA -0.241 4.109 4.350 -0.000 0.000 0.263 35 T C 1.892 176.496 174.700 -0.160 0.000 1.040 35 T CA 2.074 64.107 62.100 -0.113 0.000 1.147 35 T CB -0.345 68.474 68.868 -0.083 0.000 0.865 35 T HN 0.321 nan 8.240 nan 0.000 0.426 36 M N 1.377 120.794 119.600 -0.306 0.000 2.213 36 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 36 M C 2.151 178.354 176.300 -0.162 0.000 1.062 36 M CA 1.499 56.633 55.300 -0.277 0.000 1.105 36 M CB -0.966 31.326 32.600 -0.513 0.000 1.385 36 M HN 0.122 nan 8.290 nan 0.000 0.417 37 T N 0.568 115.029 114.554 -0.154 0.000 2.708 37 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 37 T C 1.768 176.432 174.700 -0.060 0.000 1.037 37 T CA 1.668 63.716 62.100 -0.087 0.000 1.146 37 T CB -0.360 68.463 68.868 -0.075 0.000 0.865 37 T HN 0.380 nan 8.240 nan 0.000 0.435 38 L N 0.387 121.573 121.223 -0.061 0.000 2.046 38 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 38 L C 2.906 179.764 176.870 -0.020 0.000 1.077 38 L CA 0.976 55.794 54.840 -0.037 0.000 0.747 38 L CB -0.663 41.375 42.059 -0.035 0.000 0.896 38 L HN 0.393 nan 8.230 nan 0.000 0.432 39 C N -0.302 118.980 119.300 -0.030 0.000 2.429 39 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 39 C C 2.727 177.719 174.990 0.003 0.000 1.262 39 C CA 0.517 59.528 59.018 -0.011 0.000 1.733 39 C CB -0.737 26.991 27.740 -0.021 0.000 2.010 39 C HN 0.421 nan 8.230 nan 0.000 0.483 40 L N 0.591 121.809 121.223 -0.009 0.000 2.068 40 L HA 0.062 4.402 4.340 -0.000 0.000 0.204 40 L C 2.882 179.765 176.870 0.022 0.000 1.076 40 L CA 1.618 56.462 54.840 0.007 0.000 0.753 40 L CB -1.266 40.792 42.059 -0.002 0.000 0.910 40 L HN 0.452 nan 8.230 nan 0.000 0.439 41 G N -0.042 108.764 108.800 0.010 0.000 2.440 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 41 G C 1.571 176.511 174.900 0.066 0.000 1.154 41 G CA 0.839 45.952 45.100 0.020 0.000 0.767 41 G HN 0.488 nan 8.290 nan 0.000 0.552 42 G N -0.247 108.592 108.800 0.066 0.000 2.421 42 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 42 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 42 G C 1.800 176.782 174.900 0.137 0.000 1.143 42 G CA 1.565 46.740 45.100 0.125 0.000 0.784 42 G HN 0.380 nan 8.290 nan 0.000 0.541 43 T N 1.296 115.901 114.554 0.085 0.000 2.867 43 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 43 T C 2.376 177.131 174.700 0.092 0.000 1.057 43 T CA 0.612 62.754 62.100 0.071 0.000 1.136 43 T CB -0.109 68.787 68.868 0.046 0.000 0.874 43 T HN 0.143 nan 8.240 nan 0.000 0.466 44 L N -0.490 120.800 121.223 0.111 0.000 2.109 44 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 44 L C 2.349 179.343 176.870 0.207 0.000 1.086 44 L CA 1.163 56.081 54.840 0.130 0.000 0.760 44 L CB -0.455 41.667 42.059 0.105 0.000 0.910 44 L HN 0.239 nan 8.230 nan 0.000 0.437 45 Y N 0.797 121.137 120.300 0.067 0.000 2.293 45 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 45 Y C 2.868 178.857 175.900 0.147 0.000 1.137 45 Y CA 1.080 59.242 58.100 0.103 0.000 1.202 45 Y CB -0.341 38.143 38.460 0.040 0.000 0.990 45 Y HN 0.263 nan 8.280 nan 0.000 0.537 46 S N -0.213 115.479 115.700 -0.014 0.000 2.382 46 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 46 S C 2.014 176.584 174.600 -0.051 0.000 1.027 46 S CA 1.542 59.681 58.200 -0.102 0.000 0.991 46 S CB -1.042 62.144 63.200 -0.023 0.000 0.823 46 S HN 0.517 nan 8.310 nan 0.000 0.469 47 L N -0.460 120.784 121.223 0.035 0.000 2.093 47 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 47 L C 2.641 179.558 176.870 0.079 0.000 1.085 47 L CA 1.725 56.599 54.840 0.057 0.000 0.755 47 L CB -0.758 41.351 42.059 0.084 0.000 0.904 47 L HN 0.334 nan 8.230 nan 0.000 0.435 48 Y N 0.416 120.724 120.300 0.012 0.000 2.097 48 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 48 Y C 2.699 178.617 175.900 0.030 0.000 1.152 48 Y CA 1.669 59.797 58.100 0.047 0.000 1.136 48 Y CB -0.673 37.842 38.460 0.092 0.000 0.975 48 Y HN 0.141 nan 8.280 nan 0.000 0.498 49 C N 0.420 119.611 119.300 -0.182 0.000 2.413 49 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 49 C C 2.885 177.840 174.990 -0.058 0.000 1.265 49 C CA 1.184 60.077 59.018 -0.209 0.000 1.752 49 C CB -1.597 25.971 27.740 -0.287 0.000 1.998 49 C HN 0.716 nan 8.230 nan 0.000 0.489 50 L N 0.999 122.195 121.223 -0.046 0.000 2.056 50 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 50 L C 2.571 179.449 176.870 0.014 0.000 1.078 50 L CA 1.850 56.686 54.840 -0.007 0.000 0.749 50 L CB -1.033 41.020 42.059 -0.009 0.000 0.901 50 L HN 0.450 nan 8.230 nan 0.000 0.433 51 G N -0.403 108.400 108.800 0.005 0.000 2.491 51 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 51 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 51 G C 1.211 176.183 174.900 0.121 0.000 1.180 51 G CA 0.905 46.045 45.100 0.067 0.000 0.774 51 G HN 0.602 nan 8.290 nan 0.000 0.562 52 W N 1.630 122.810 121.300 -0.200 0.000 2.333 52 W HA 0.019 4.679 4.660 -0.000 0.000 0.316 52 W C 2.789 179.370 176.519 0.104 0.000 1.215 52 W CA 2.526 59.797 57.345 -0.124 0.000 1.278 52 W CB -0.209 29.025 29.460 -0.375 0.000 1.154 52 W HN 0.232 nan 8.180 nan 0.000 0.486 53 A N -0.844 122.119 122.820 0.240 0.000 2.167 53 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 53 A C 1.833 179.390 177.584 -0.044 0.000 1.151 53 A CA 1.472 53.593 52.037 0.139 0.000 0.735 53 A CB -0.815 18.313 19.000 0.214 0.000 0.802 53 A HN 0.198 nan 8.150 nan 0.000 0.467 54 S N -0.900 114.742 115.700 -0.098 0.000 2.515 54 S HA 0.195 4.665 4.470 -0.000 0.000 0.231 54 S C -0.227 173.936 174.600 -0.729 0.000 0.987 54 S CA 0.444 58.415 58.200 -0.382 0.000 0.936 54 S CB -0.296 62.621 63.200 -0.472 0.000 0.766 54 S HN 0.464 nan 8.310 nan 0.000 0.528 55 F N 1.346 121.170 119.950 -0.210 0.000 2.551 55 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 55 F C -2.498 173.015 175.800 -0.478 0.000 1.089 55 F CA -2.782 55.022 58.000 -0.327 0.000 0.915 55 F CB 1.147 39.911 39.000 -0.392 0.000 1.186 55 F HN -0.206 nan 8.300 nan 0.000 0.456 56 P HA 0.124 nan 4.420 nan 0.000 0.271 56 P C -0.672 176.337 177.300 -0.486 0.000 1.216 56 P CA -0.059 62.897 63.100 -0.240 0.000 0.776 56 P CB 0.555 32.171 31.700 -0.140 0.000 0.881 57 H N 1.559 120.523 119.070 -0.176 0.000 2.577 57 H HA 0.161 4.717 4.556 -0.000 0.000 0.306 57 H C 0.480 175.783 175.328 -0.042 0.000 1.109 57 H CA -0.332 55.627 56.048 -0.149 0.000 1.063 57 H CB -0.121 29.498 29.762 -0.237 0.000 1.535 57 H HN 0.250 nan 8.280 nan 0.000 0.532 58 K N 0.000 120.373 120.400 -0.046 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 58 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543