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 1v55_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 0.006 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 0.006 0.000 1.145 2 E N 0.666 120.971 120.200 0.174 0.000 2.277 2 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 2 E C -1.235 175.431 176.600 0.110 0.000 0.901 2 E CA -1.250 55.214 56.400 0.106 0.000 0.782 2 E CB 2.150 31.880 29.700 0.050 0.000 1.228 2 E HN 0.390 nan 8.360 nan 0.000 0.424 3 N N 2.282 121.029 118.700 0.079 0.000 2.399 3 N HA 0.004 4.744 4.740 -0.000 0.000 0.259 3 N C -0.295 175.249 175.510 0.057 0.000 1.160 3 N CA 0.244 53.334 53.050 0.066 0.000 0.946 3 N CB 0.312 38.827 38.487 0.047 0.000 1.156 3 N HN 0.331 nan 8.380 nan 0.000 0.489 4 R N 3.196 123.735 120.500 0.065 0.000 2.633 4 R HA 0.141 4.481 4.340 -0.000 0.000 0.348 4 R C 1.106 177.442 176.300 0.060 0.000 1.100 4 R CA -0.217 55.917 56.100 0.056 0.000 1.068 4 R CB -0.135 30.200 30.300 0.058 0.000 1.351 4 R HN 0.339 nan 8.270 nan 0.000 0.575 5 V N 0.996 120.943 119.914 0.056 0.000 2.343 5 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 5 V C 2.499 178.629 176.094 0.059 0.000 1.051 5 V CA 2.310 64.644 62.300 0.056 0.000 1.036 5 V CB -0.504 31.344 31.823 0.041 0.000 0.654 5 V HN 0.357 nan 8.190 nan 0.000 0.451 6 A N -0.541 122.307 122.820 0.046 0.000 1.978 6 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 6 A C 2.156 179.767 177.584 0.044 0.000 1.170 6 A CA 1.981 54.043 52.037 0.041 0.000 0.636 6 A CB -0.439 18.579 19.000 0.030 0.000 0.810 6 A HN 0.657 nan 8.150 nan 0.000 0.448 7 E N -0.380 119.847 120.200 0.044 0.000 2.047 7 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 7 E C 1.905 178.538 176.600 0.054 0.000 0.987 7 E CA 1.047 57.469 56.400 0.036 0.000 0.799 7 E CB -0.102 29.617 29.700 0.032 0.000 0.752 7 E HN 0.323 nan 8.360 nan 0.000 0.449 8 K N 0.908 121.368 120.400 0.100 0.000 2.148 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 8 K C 2.083 178.836 176.600 0.255 0.000 1.050 8 K CA 1.099 57.507 56.287 0.201 0.000 0.942 8 K CB -0.175 32.460 32.500 0.226 0.000 0.724 8 K HN 0.239 nan 8.250 nan 0.000 0.446 9 Q N 0.382 120.274 119.800 0.153 0.000 2.119 9 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 9 Q C 2.167 178.227 176.000 0.100 0.000 0.972 9 Q CA 1.213 57.097 55.803 0.134 0.000 0.847 9 Q CB -0.016 28.770 28.738 0.078 0.000 0.903 9 Q HN 0.208 nan 8.270 nan 0.000 0.433 10 K N 0.656 121.089 120.400 0.054 0.000 2.025 10 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 10 K C 2.091 178.675 176.600 -0.027 0.000 1.049 10 K CA 0.866 57.161 56.287 0.014 0.000 0.933 10 K CB -0.115 32.385 32.500 0.000 0.000 0.714 10 K HN 0.108 nan 8.250 nan 0.000 0.438 11 L N 0.727 121.906 121.223 -0.073 0.000 2.012 11 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 11 L C 1.720 178.372 176.870 -0.364 0.000 1.073 11 L CA 1.807 56.497 54.840 -0.251 0.000 0.748 11 L CB -0.559 41.269 42.059 -0.385 0.000 0.891 11 L HN 0.131 nan 8.230 nan 0.000 0.431 12 F N -0.944 119.003 119.950 -0.005 0.000 2.811 12 F HA 0.058 4.585 4.527 -0.000 0.000 0.301 12 F C 2.072 177.868 175.800 -0.007 0.000 1.151 12 F CA 0.409 58.405 58.000 -0.007 0.000 1.412 12 F CB -0.138 38.861 39.000 -0.002 0.000 1.113 12 F HN 0.241 nan 8.300 nan 0.000 0.579 13 Q N -0.221 119.632 119.800 0.088 0.000 2.247 13 Q HA 0.036 4.376 4.340 -0.000 0.000 0.211 13 Q C 0.345 176.354 176.000 0.014 0.000 0.861 13 Q CA -0.164 55.674 55.803 0.058 0.000 0.949 13 Q CB 0.458 29.228 28.738 0.054 0.000 1.115 13 Q HN 0.319 nan 8.270 nan 0.000 0.507 14 E N 1.922 122.110 120.200 -0.020 0.000 2.417 14 E HA -0.095 4.255 4.350 -0.000 0.000 0.261 14 E C -0.779 175.805 176.600 -0.027 0.000 1.000 14 E CA -0.059 56.319 56.400 -0.037 0.000 0.919 14 E CB 0.461 30.117 29.700 -0.074 0.000 0.955 14 E HN -0.013 nan 8.360 nan 0.000 0.455 15 D N 3.730 124.119 120.400 -0.019 0.000 2.541 15 D HA -0.016 4.624 4.640 -0.000 0.000 0.231 15 D C -0.057 176.231 176.300 -0.021 0.000 1.163 15 D CA 0.075 54.066 54.000 -0.014 0.000 1.077 15 D CB -0.224 40.571 40.800 -0.010 0.000 1.110 15 D HN 0.404 nan 8.370 nan 0.000 0.499 16 N N 1.084 119.768 118.700 -0.027 0.000 2.170 16 N HA 0.144 4.884 4.740 -0.000 0.000 0.222 16 N C 1.357 176.849 175.510 -0.031 0.000 1.218 16 N CA 0.029 53.059 53.050 -0.033 0.000 0.889 16 N CB 0.419 38.878 38.487 -0.047 0.000 1.083 16 N HN 0.205 nan 8.380 nan 0.000 0.520 17 G N 0.419 109.205 108.800 -0.023 0.000 2.175 17 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 17 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 17 G C -0.281 174.600 174.900 -0.032 0.000 0.979 17 G CA 0.540 45.628 45.100 -0.021 0.000 0.663 17 G HN 0.379 nan 8.290 nan 0.000 0.533 18 L N 2.258 123.454 121.223 -0.044 0.000 2.380 18 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 18 L C -1.005 175.822 176.870 -0.072 0.000 1.138 18 L CA -1.821 52.975 54.840 -0.074 0.000 0.832 18 L CB 0.684 42.693 42.059 -0.085 0.000 1.124 18 L HN 0.027 nan 8.230 nan 0.000 0.454 19 P HA -0.023 nan 4.420 nan 0.000 0.274 19 P C 0.825 178.060 177.300 -0.108 0.000 1.231 19 P CA -0.292 62.754 63.100 -0.091 0.000 0.790 19 P CB 1.597 33.243 31.700 -0.090 0.000 0.951 20 V N 2.693 122.628 119.914 0.035 0.000 2.439 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 20 V C 2.347 178.493 176.094 0.086 0.000 1.074 20 V CA 2.480 64.832 62.300 0.087 0.000 1.076 20 V CB -1.535 30.334 31.823 0.076 0.000 0.664 20 V HN 0.718 nan 8.190 nan 0.000 0.461 21 H N -1.222 117.860 119.070 0.021 0.000 2.559 21 H HA 0.040 4.596 4.556 -0.000 0.000 0.273 21 H C 1.521 176.863 175.328 0.024 0.000 1.000 21 H CA 1.237 57.294 56.048 0.015 0.000 1.195 21 H CB -0.155 29.597 29.762 -0.018 0.000 1.368 21 H HN 0.515 nan 8.280 nan 0.000 0.592 22 L N -0.263 120.781 121.223 -0.298 0.000 3.039 22 L HA 0.175 4.514 4.340 -0.000 0.000 0.269 22 L C 2.084 178.908 176.870 -0.078 0.000 1.169 22 L CA -0.061 54.653 54.840 -0.210 0.000 0.986 22 L CB 0.361 42.196 42.059 -0.374 0.000 1.377 22 L HN 0.001 nan 8.230 nan 0.000 0.575 23 K N 1.139 121.539 120.400 0.001 0.000 2.442 23 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 23 K C 1.828 178.371 176.600 -0.095 0.000 1.042 23 K CA 1.080 57.376 56.287 0.014 0.000 0.958 23 K CB 0.036 32.633 32.500 0.162 0.000 0.766 23 K HN 0.314 nan 8.250 nan 0.000 0.474 24 G N -0.435 108.424 108.800 0.098 0.000 2.511 24 G HA2 0.255 4.215 3.960 -0.000 0.000 0.217 24 G HA3 0.255 4.215 3.960 -0.000 0.000 0.217 24 G C 0.499 175.367 174.900 -0.054 0.000 1.133 24 G CA 0.386 45.501 45.100 0.025 0.000 0.792 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N -1.591 107.188 108.800 -0.035 0.000 2.293 25 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 25 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 25 G C 0.851 175.747 174.900 -0.007 0.000 1.299 25 G CA 0.297 45.375 45.100 -0.036 0.000 1.018 25 G HN 0.893 nan 8.290 nan 0.000 0.478 26 A N -1.041 121.777 122.820 -0.003 0.000 1.972 26 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 26 A C 2.475 180.078 177.584 0.031 0.000 1.169 26 A CA 3.175 55.219 52.037 0.011 0.000 0.635 26 A CB -1.044 17.960 19.000 0.007 0.000 0.810 26 A HN 1.372 nan 8.150 nan 0.000 0.446 27 T N 0.277 114.852 114.554 0.035 0.000 2.788 27 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 27 T C 1.424 176.166 174.700 0.071 0.000 1.044 27 T CA 1.500 63.629 62.100 0.049 0.000 1.139 27 T CB -0.409 68.488 68.868 0.048 0.000 0.867 27 T HN 0.479 nan 8.240 nan 0.000 0.454 28 D N 1.294 121.740 120.400 0.076 0.000 2.123 28 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 28 D C 2.172 178.555 176.300 0.138 0.000 0.992 28 D CA 0.828 54.889 54.000 0.103 0.000 0.833 28 D CB -0.434 40.413 40.800 0.077 0.000 0.954 28 D HN 0.411 nan 8.370 nan 0.000 0.455 29 N N 0.337 119.100 118.700 0.105 0.000 2.120 29 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 29 N C 2.114 177.730 175.510 0.177 0.000 1.024 29 N CA 0.666 53.804 53.050 0.148 0.000 0.852 29 N CB 0.033 38.569 38.487 0.083 0.000 1.003 29 N HN 0.249 nan 8.380 nan 0.000 0.424 30 I N 0.907 121.543 120.570 0.109 0.000 2.179 30 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 30 I C 2.353 178.516 176.117 0.076 0.000 1.088 30 I CA 0.730 62.077 61.300 0.078 0.000 1.357 30 I CB -0.211 37.819 38.000 0.051 0.000 1.051 30 I HN 0.061 nan 8.210 nan 0.000 0.409 31 L N 0.300 121.580 121.223 0.094 0.000 2.046 31 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 31 L C 2.498 179.428 176.870 0.099 0.000 1.077 31 L CA 1.885 56.775 54.840 0.084 0.000 0.747 31 L CB -1.036 41.079 42.059 0.093 0.000 0.896 31 L HN 0.286 nan 8.230 nan 0.000 0.432 32 Y N 0.265 120.597 120.300 0.055 0.000 2.145 32 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 32 Y C 2.682 178.609 175.900 0.045 0.000 1.145 32 Y CA 1.881 60.020 58.100 0.064 0.000 1.148 32 Y CB -0.280 38.245 38.460 0.108 0.000 0.981 32 Y HN 0.102 nan 8.280 nan 0.000 0.507 33 R N -0.537 119.865 120.500 -0.163 0.000 2.096 33 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 33 R C 2.225 178.415 176.300 -0.183 0.000 1.127 33 R CA 1.445 57.404 56.100 -0.235 0.000 0.968 33 R CB -0.492 29.794 30.300 -0.024 0.000 0.861 33 R HN 0.294 nan 8.270 nan 0.000 0.440 34 V N 0.286 120.142 119.914 -0.097 0.000 2.307 34 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 34 V C 2.072 178.109 176.094 -0.094 0.000 1.045 34 V CA 2.216 64.474 62.300 -0.070 0.000 1.024 34 V CB -0.493 31.313 31.823 -0.028 0.000 0.651 34 V HN 0.413 nan 8.190 nan 0.000 0.449 35 T N -0.204 114.285 114.554 -0.108 0.000 2.652 35 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 35 T C 1.883 176.497 174.700 -0.144 0.000 1.039 35 T CA 2.200 64.241 62.100 -0.098 0.000 1.153 35 T CB -0.350 68.481 68.868 -0.060 0.000 0.863 35 T HN 0.294 nan 8.240 nan 0.000 0.428 36 M N 1.238 120.669 119.600 -0.283 0.000 2.229 36 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 36 M C 2.182 178.386 176.300 -0.160 0.000 1.063 36 M CA 1.441 56.580 55.300 -0.267 0.000 1.114 36 M CB -0.919 31.376 32.600 -0.509 0.000 1.387 36 M HN 0.125 nan 8.290 nan 0.000 0.420 37 T N 0.469 114.932 114.554 -0.152 0.000 2.777 37 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 37 T C 1.780 176.443 174.700 -0.061 0.000 1.040 37 T CA 1.495 63.541 62.100 -0.090 0.000 1.141 37 T CB -0.336 68.484 68.868 -0.080 0.000 0.868 37 T HN 0.364 nan 8.240 nan 0.000 0.444 38 L N 0.343 121.530 121.223 -0.060 0.000 2.083 38 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 38 L C 2.861 179.719 176.870 -0.020 0.000 1.083 38 L CA 0.869 55.687 54.840 -0.037 0.000 0.752 38 L CB -0.661 41.377 42.059 -0.034 0.000 0.899 38 L HN 0.395 nan 8.230 nan 0.000 0.433 39 C N -0.220 119.062 119.300 -0.029 0.000 2.453 39 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 39 C C 2.739 177.730 174.990 0.003 0.000 1.262 39 C CA 0.424 59.436 59.018 -0.011 0.000 1.718 39 C CB -0.695 27.032 27.740 -0.021 0.000 2.031 39 C HN 0.417 nan 8.230 nan 0.000 0.480 40 L N 0.741 121.958 121.223 -0.010 0.000 2.056 40 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 40 L C 2.832 179.715 176.870 0.022 0.000 1.078 40 L CA 1.757 56.600 54.840 0.005 0.000 0.749 40 L CB -1.262 40.793 42.059 -0.006 0.000 0.901 40 L HN 0.503 nan 8.230 nan 0.000 0.433 41 G N -0.143 108.664 108.800 0.011 0.000 2.421 41 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 41 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 41 G C 1.598 176.540 174.900 0.069 0.000 1.171 41 G CA 0.718 45.831 45.100 0.022 0.000 0.775 41 G HN 0.473 nan 8.290 nan 0.000 0.543 42 G N 0.068 108.908 108.800 0.067 0.000 2.422 42 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 42 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 42 G C 1.822 176.812 174.900 0.149 0.000 1.146 42 G CA 1.712 46.889 45.100 0.130 0.000 0.769 42 G HN 0.388 nan 8.290 nan 0.000 0.547 43 T N 1.235 115.844 114.554 0.092 0.000 2.777 43 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 43 T C 2.423 177.180 174.700 0.095 0.000 1.040 43 T CA 0.706 62.851 62.100 0.075 0.000 1.141 43 T CB -0.162 68.735 68.868 0.049 0.000 0.868 43 T HN 0.145 nan 8.240 nan 0.000 0.444 44 L N -0.199 121.089 121.223 0.109 0.000 2.046 44 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 44 L C 2.414 179.404 176.870 0.200 0.000 1.077 44 L CA 1.465 56.382 54.840 0.127 0.000 0.747 44 L CB -0.567 41.554 42.059 0.103 0.000 0.896 44 L HN 0.263 nan 8.230 nan 0.000 0.432 45 Y N 0.948 121.289 120.300 0.067 0.000 2.224 45 Y HA -0.297 4.253 4.550 -0.000 0.000 0.289 45 Y C 2.905 178.898 175.900 0.155 0.000 1.146 45 Y CA 1.331 59.489 58.100 0.095 0.000 1.182 45 Y CB -0.466 38.014 38.460 0.033 0.000 0.983 45 Y HN 0.290 nan 8.280 nan 0.000 0.524 46 S N -0.244 115.458 115.700 0.004 0.000 2.383 46 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 46 S C 2.047 176.622 174.600 -0.042 0.000 1.026 46 S CA 1.436 59.577 58.200 -0.098 0.000 0.981 46 S CB -1.040 62.151 63.200 -0.014 0.000 0.818 46 S HN 0.516 nan 8.310 nan 0.000 0.472 47 L N -0.362 120.883 121.223 0.037 0.000 2.083 47 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 47 L C 2.659 179.567 176.870 0.063 0.000 1.083 47 L CA 1.854 56.724 54.840 0.051 0.000 0.752 47 L CB -0.785 41.321 42.059 0.077 0.000 0.899 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 Y N 0.256 120.562 120.300 0.010 0.000 2.128 48 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 48 Y C 2.698 178.625 175.900 0.045 0.000 1.154 48 Y CA 1.618 59.746 58.100 0.047 0.000 1.149 48 Y CB -0.624 37.880 38.460 0.074 0.000 0.976 48 Y HN 0.132 nan 8.280 nan 0.000 0.505 49 C N 0.596 119.809 119.300 -0.145 0.000 2.413 49 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 49 C C 2.869 177.847 174.990 -0.019 0.000 1.248 49 C CA 1.207 60.135 59.018 -0.150 0.000 1.742 49 C CB -1.572 26.020 27.740 -0.246 0.000 2.017 49 C HN 0.722 nan 8.230 nan 0.000 0.481 50 L N 1.133 122.330 121.223 -0.043 0.000 2.046 50 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 50 L C 2.529 179.384 176.870 -0.025 0.000 1.077 50 L CA 2.292 57.119 54.840 -0.021 0.000 0.747 50 L CB -1.252 40.792 42.059 -0.025 0.000 0.896 50 L HN 0.453 nan 8.230 nan 0.000 0.432 51 G N -0.826 107.953 108.800 -0.034 0.000 2.422 51 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 51 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 51 G C 1.258 176.202 174.900 0.073 0.000 1.146 51 G CA 0.711 45.823 45.100 0.019 0.000 0.769 51 G HN 0.632 nan 8.290 nan 0.000 0.547 52 W N 1.631 122.805 121.300 -0.209 0.000 2.379 52 W HA 0.124 4.784 4.660 -0.000 0.000 0.307 52 W C 2.661 179.247 176.519 0.111 0.000 1.200 52 W CA 2.121 59.414 57.345 -0.087 0.000 1.297 52 W CB -0.150 29.146 29.460 -0.274 0.000 1.140 52 W HN 0.203 nan 8.180 nan 0.000 0.507 53 A N -0.549 122.308 122.820 0.062 0.000 2.119 53 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 53 A C 1.906 179.358 177.584 -0.220 0.000 1.153 53 A CA 1.622 53.596 52.037 -0.105 0.000 0.692 53 A CB -0.899 18.166 19.000 0.108 0.000 0.799 53 A HN 0.229 nan 8.150 nan 0.000 0.458 54 S N -0.868 114.679 115.700 -0.255 0.000 2.447 54 S HA 0.120 4.590 4.470 -0.000 0.000 0.233 54 S C 0.006 174.110 174.600 -0.827 0.000 1.006 54 S CA 0.531 58.428 58.200 -0.504 0.000 0.957 54 S CB -0.269 62.577 63.200 -0.590 0.000 0.773 54 S HN 0.477 nan 8.310 nan 0.000 0.507 55 F N 1.725 121.485 119.950 -0.318 0.000 2.492 55 F HA 0.464 4.991 4.527 -0.000 0.000 0.327 55 F C -2.257 173.156 175.800 -0.645 0.000 1.079 55 F CA -2.735 55.022 58.000 -0.404 0.000 0.967 55 F CB 0.837 39.611 39.000 -0.377 0.000 1.169 55 F HN -0.156 nan 8.300 nan 0.000 0.472 56 P HA 0.181 nan 4.420 nan 0.000 0.278 56 P C -0.883 176.038 177.300 -0.632 0.000 1.238 56 P CA -0.194 62.666 63.100 -0.401 0.000 0.794 56 P CB 0.913 32.500 31.700 -0.189 0.000 0.955 57 H N 0.606 119.599 119.070 -0.129 0.000 2.467 57 H HA 0.180 4.736 4.556 -0.000 0.000 0.275 57 H C 0.280 175.588 175.328 -0.034 0.000 1.131 57 H CA -0.589 55.410 56.048 -0.083 0.000 0.989 57 H CB 0.112 29.818 29.762 -0.093 0.000 1.696 57 H HN 0.238 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.389 120.400 -0.018 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 58 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543