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 2dyr_1_W 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 0.463 120.766 120.200 0.171 0.000 2.277 2 E HA 0.294 4.644 4.350 0.000 0.000 0.266 2 E C -1.183 175.480 176.600 0.104 0.000 0.901 2 E CA -1.259 55.202 56.400 0.101 0.000 0.782 2 E CB 2.180 31.908 29.700 0.047 0.000 1.228 2 E HN 0.387 nan 8.360 nan 0.000 0.424 3 N N 2.110 120.855 118.700 0.075 0.000 2.399 3 N HA 0.015 4.755 4.740 0.000 0.000 0.259 3 N C -0.240 175.303 175.510 0.055 0.000 1.160 3 N CA 0.189 53.278 53.050 0.065 0.000 0.946 3 N CB 0.356 38.871 38.487 0.047 0.000 1.156 3 N HN 0.327 nan 8.380 nan 0.000 0.489 4 R N 3.117 123.655 120.500 0.063 0.000 2.546 4 R HA 0.140 4.480 4.340 0.000 0.000 0.320 4 R C 1.211 177.547 176.300 0.059 0.000 1.021 4 R CA -0.172 55.960 56.100 0.054 0.000 1.088 4 R CB -0.329 30.005 30.300 0.056 0.000 1.278 4 R HN 0.339 nan 8.270 nan 0.000 0.557 5 V N 1.087 121.035 119.914 0.057 0.000 2.332 5 V HA -0.266 3.854 4.120 0.000 0.000 0.248 5 V C 2.528 178.659 176.094 0.061 0.000 1.055 5 V CA 2.261 64.596 62.300 0.059 0.000 1.038 5 V CB -0.631 31.219 31.823 0.045 0.000 0.651 5 V HN 0.318 nan 8.190 nan 0.000 0.450 6 A N -0.287 122.561 122.820 0.047 0.000 1.940 6 A HA -0.267 4.053 4.320 0.000 0.000 0.219 6 A C 2.175 179.785 177.584 0.044 0.000 1.176 6 A CA 2.008 54.070 52.037 0.041 0.000 0.631 6 A CB -0.436 18.582 19.000 0.030 0.000 0.814 6 A HN 0.668 nan 8.150 nan 0.000 0.446 7 E N -0.394 119.832 120.200 0.043 0.000 2.072 7 E HA -0.162 4.188 4.350 0.000 0.000 0.191 7 E C 1.860 178.491 176.600 0.050 0.000 0.985 7 E CA 1.043 57.463 56.400 0.034 0.000 0.801 7 E CB -0.120 29.597 29.700 0.029 0.000 0.750 7 E HN 0.310 nan 8.360 nan 0.000 0.452 8 K N 1.045 121.503 120.400 0.098 0.000 2.148 8 K HA -0.107 4.213 4.320 0.000 0.000 0.204 8 K C 2.064 178.817 176.600 0.255 0.000 1.050 8 K CA 1.034 57.439 56.287 0.198 0.000 0.942 8 K CB -0.216 32.422 32.500 0.230 0.000 0.724 8 K HN 0.240 nan 8.250 nan 0.000 0.446 9 Q N 0.450 120.343 119.800 0.155 0.000 2.079 9 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 9 Q C 2.179 178.240 176.000 0.102 0.000 0.974 9 Q CA 1.292 57.176 55.803 0.136 0.000 0.840 9 Q CB -0.060 28.726 28.738 0.080 0.000 0.898 9 Q HN 0.236 nan 8.270 nan 0.000 0.430 10 K N 0.680 121.113 120.400 0.054 0.000 2.002 10 K HA -0.193 4.127 4.320 0.000 0.000 0.209 10 K C 2.114 178.699 176.600 -0.026 0.000 1.048 10 K CA 1.043 57.339 56.287 0.014 0.000 0.930 10 K CB -0.158 32.341 32.500 -0.001 0.000 0.714 10 K HN 0.100 nan 8.250 nan 0.000 0.438 11 L N 0.602 121.779 121.223 -0.077 0.000 2.012 11 L HA -0.131 4.209 4.340 0.000 0.000 0.210 11 L C 1.721 178.378 176.870 -0.355 0.000 1.073 11 L CA 1.790 56.479 54.840 -0.251 0.000 0.748 11 L CB -0.500 41.327 42.059 -0.388 0.000 0.891 11 L HN 0.152 nan 8.230 nan 0.000 0.431 12 F N -0.952 118.997 119.950 -0.002 0.000 2.811 12 F HA 0.058 4.585 4.527 0.000 0.000 0.301 12 F C 2.090 177.887 175.800 -0.004 0.000 1.151 12 F CA 0.408 58.406 58.000 -0.003 0.000 1.412 12 F CB -0.094 38.907 39.000 0.002 0.000 1.113 12 F HN 0.236 nan 8.300 nan 0.000 0.579 13 Q N -0.259 119.600 119.800 0.097 0.000 2.247 13 Q HA 0.033 4.373 4.340 0.000 0.000 0.211 13 Q C 0.336 176.348 176.000 0.019 0.000 0.861 13 Q CA -0.158 55.683 55.803 0.063 0.000 0.949 13 Q CB 0.449 29.222 28.738 0.057 0.000 1.115 13 Q HN 0.315 nan 8.270 nan 0.000 0.507 14 E N 2.235 122.427 120.200 -0.013 0.000 2.493 14 E HA -0.103 4.247 4.350 0.000 0.000 0.255 14 E C -0.647 175.940 176.600 -0.022 0.000 0.999 14 E CA -0.127 56.254 56.400 -0.031 0.000 0.934 14 E CB 0.419 30.077 29.700 -0.069 0.000 0.940 14 E HN -0.030 nan 8.360 nan 0.000 0.473 15 D N 4.069 124.460 120.400 -0.015 0.000 2.541 15 D HA -0.032 4.608 4.640 0.000 0.000 0.231 15 D C 0.055 176.344 176.300 -0.018 0.000 1.163 15 D CA -0.023 53.971 54.000 -0.011 0.000 1.077 15 D CB -0.307 40.489 40.800 -0.006 0.000 1.110 15 D HN 0.450 nan 8.370 nan 0.000 0.499 16 N N 1.500 120.186 118.700 -0.024 0.000 2.177 16 N HA 0.138 4.878 4.740 0.000 0.000 0.218 16 N C 1.401 176.894 175.510 -0.027 0.000 1.182 16 N CA 0.108 53.141 53.050 -0.030 0.000 0.882 16 N CB 0.342 38.802 38.487 -0.044 0.000 1.052 16 N HN 0.235 nan 8.380 nan 0.000 0.519 17 G N 0.319 109.108 108.800 -0.019 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 -0.290 174.595 174.900 -0.026 0.000 0.979 17 G CA 0.561 45.651 45.100 -0.017 0.000 0.663 17 G HN 0.379 nan 8.290 nan 0.000 0.533 18 L N 2.212 123.414 121.223 -0.036 0.000 2.349 18 L HA 0.377 4.717 4.340 0.000 0.000 0.275 18 L C -1.061 175.780 176.870 -0.049 0.000 1.115 18 L CA -1.904 52.899 54.840 -0.061 0.000 0.820 18 L CB 0.743 42.756 42.059 -0.077 0.000 1.135 18 L HN 0.010 nan 8.230 nan 0.000 0.445 19 P HA -0.035 nan 4.420 nan 0.000 0.271 19 P C 0.837 178.119 177.300 -0.030 0.000 1.218 19 P CA -0.218 62.861 63.100 -0.034 0.000 0.780 19 P CB 1.487 33.172 31.700 -0.026 0.000 0.901 20 V N 2.912 122.874 119.914 0.080 0.000 2.439 20 V HA -0.274 3.846 4.120 0.000 0.000 0.253 20 V C 2.318 178.483 176.094 0.120 0.000 1.074 20 V CA 2.513 64.880 62.300 0.112 0.000 1.076 20 V CB -1.507 30.366 31.823 0.083 0.000 0.664 20 V HN 0.734 nan 8.190 nan 0.000 0.461 21 H N -1.166 117.921 119.070 0.029 0.000 2.559 21 H HA 0.061 4.617 4.556 0.000 0.000 0.273 21 H C 1.430 176.778 175.328 0.032 0.000 1.000 21 H CA 1.160 57.225 56.048 0.028 0.000 1.195 21 H CB -0.165 29.602 29.762 0.008 0.000 1.368 21 H HN 0.525 nan 8.280 nan 0.000 0.592 22 L N -0.208 120.830 121.223 -0.307 0.000 3.086 22 L HA 0.203 4.543 4.340 0.000 0.000 0.274 22 L C 1.995 178.816 176.870 -0.081 0.000 1.184 22 L CA -0.081 54.623 54.840 -0.227 0.000 1.002 22 L CB 0.425 42.249 42.059 -0.392 0.000 1.383 22 L HN -0.015 nan 8.230 nan 0.000 0.582 23 K N 1.040 121.448 120.400 0.012 0.000 2.439 23 K HA -0.009 4.311 4.320 0.000 0.000 0.197 23 K C 1.864 178.424 176.600 -0.067 0.000 1.041 23 K CA 0.920 57.222 56.287 0.026 0.000 0.970 23 K CB 0.094 32.688 32.500 0.157 0.000 0.773 23 K HN 0.323 nan 8.250 nan 0.000 0.479 24 G N -0.197 108.668 108.800 0.107 0.000 2.464 24 G HA2 0.220 4.180 3.960 0.000 0.000 0.217 24 G HA3 0.220 4.180 3.960 0.000 0.000 0.217 24 G C 0.501 175.364 174.900 -0.062 0.000 1.138 24 G CA 0.452 45.566 45.100 0.023 0.000 0.793 24 G HN 0.545 nan 8.290 nan 0.000 0.539 25 G N -1.789 106.989 108.800 -0.036 0.000 2.325 25 G HA2 0.411 4.371 3.960 0.000 0.000 0.285 25 G HA3 0.411 4.371 3.960 0.000 0.000 0.285 25 G C 0.810 175.703 174.900 -0.012 0.000 1.303 25 G CA 0.283 45.359 45.100 -0.040 0.000 0.970 25 G HN 0.888 nan 8.290 nan 0.000 0.490 26 A N -1.036 121.779 122.820 -0.009 0.000 1.978 26 A HA 0.110 4.430 4.320 0.000 0.000 0.220 26 A C 2.467 180.066 177.584 0.025 0.000 1.170 26 A CA 3.181 55.221 52.037 0.005 0.000 0.636 26 A CB -0.998 18.004 19.000 0.002 0.000 0.810 26 A HN 1.320 nan 8.150 nan 0.000 0.448 27 T N 0.156 114.728 114.554 0.030 0.000 2.788 27 T HA -0.113 4.237 4.350 0.000 0.000 0.268 27 T C 1.449 176.189 174.700 0.068 0.000 1.044 27 T CA 1.506 63.633 62.100 0.046 0.000 1.139 27 T CB -0.397 68.499 68.868 0.046 0.000 0.867 27 T HN 0.493 nan 8.240 nan 0.000 0.454 28 D N 1.272 121.714 120.400 0.070 0.000 2.123 28 D HA -0.072 4.568 4.640 0.000 0.000 0.196 28 D C 2.188 178.563 176.300 0.125 0.000 0.992 28 D CA 0.809 54.867 54.000 0.096 0.000 0.833 28 D CB -0.465 40.376 40.800 0.069 0.000 0.954 28 D HN 0.386 nan 8.370 nan 0.000 0.455 29 N N 0.465 119.216 118.700 0.085 0.000 2.069 29 N HA -0.122 4.618 4.740 0.000 0.000 0.191 29 N C 2.142 177.757 175.510 0.175 0.000 1.031 29 N CA 0.783 53.905 53.050 0.120 0.000 0.852 29 N CB -0.100 38.424 38.487 0.061 0.000 1.018 29 N HN 0.244 nan 8.380 nan 0.000 0.423 30 I N 0.911 121.546 120.570 0.109 0.000 2.142 30 I HA -0.254 3.916 4.170 0.000 0.000 0.240 30 I C 2.400 178.569 176.117 0.086 0.000 1.078 30 I CA 0.761 62.111 61.300 0.084 0.000 1.343 30 I CB -0.241 37.791 38.000 0.054 0.000 1.046 30 I HN 0.060 nan 8.210 nan 0.000 0.405 31 L N 0.184 121.465 121.223 0.098 0.000 2.042 31 L HA -0.275 4.065 4.340 0.000 0.000 0.210 31 L C 2.502 179.433 176.870 0.101 0.000 1.076 31 L CA 1.881 56.773 54.840 0.087 0.000 0.749 31 L CB -0.893 41.223 42.059 0.095 0.000 0.893 31 L HN 0.290 nan 8.230 nan 0.000 0.432 32 Y N 0.172 120.508 120.300 0.059 0.000 2.145 32 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 32 Y C 2.647 178.577 175.900 0.052 0.000 1.145 32 Y CA 1.836 59.980 58.100 0.073 0.000 1.148 32 Y CB -0.258 38.273 38.460 0.119 0.000 0.981 32 Y HN 0.084 nan 8.280 nan 0.000 0.507 33 R N -0.458 119.992 120.500 -0.084 0.000 2.120 33 R HA -0.124 4.216 4.340 0.000 0.000 0.234 33 R C 2.200 178.405 176.300 -0.158 0.000 1.123 33 R CA 1.478 57.478 56.100 -0.166 0.000 0.975 33 R CB -0.530 29.791 30.300 0.035 0.000 0.866 33 R HN 0.299 nan 8.270 nan 0.000 0.446 34 V N 0.304 120.167 119.914 -0.085 0.000 2.307 34 V HA -0.234 3.886 4.120 0.000 0.000 0.245 34 V C 2.094 178.132 176.094 -0.094 0.000 1.045 34 V CA 2.185 64.447 62.300 -0.065 0.000 1.024 34 V CB -0.491 31.317 31.823 -0.024 0.000 0.651 34 V HN 0.399 nan 8.190 nan 0.000 0.449 35 T N -0.156 114.330 114.554 -0.114 0.000 2.652 35 T HA -0.284 4.066 4.350 0.000 0.000 0.267 35 T C 1.900 176.506 174.700 -0.156 0.000 1.039 35 T CA 2.228 64.262 62.100 -0.109 0.000 1.153 35 T CB -0.358 68.461 68.868 -0.082 0.000 0.863 35 T HN 0.290 nan 8.240 nan 0.000 0.428 36 M N 1.232 120.653 119.600 -0.298 0.000 2.159 36 M HA -0.064 4.416 4.480 0.000 0.000 0.263 36 M C 2.231 178.437 176.300 -0.156 0.000 1.063 36 M CA 1.541 56.674 55.300 -0.279 0.000 1.110 36 M CB -1.026 31.265 32.600 -0.516 0.000 1.374 36 M HN 0.126 nan 8.290 nan 0.000 0.411 37 T N 0.521 114.989 114.554 -0.143 0.000 2.737 37 T HA -0.083 4.267 4.350 0.000 0.000 0.265 37 T C 1.787 176.456 174.700 -0.053 0.000 1.038 37 T CA 1.581 63.632 62.100 -0.080 0.000 1.144 37 T CB -0.344 68.483 68.868 -0.068 0.000 0.866 37 T HN 0.369 nan 8.240 nan 0.000 0.434 38 L N 0.316 121.507 121.223 -0.054 0.000 2.083 38 L HA -0.119 4.221 4.340 0.000 0.000 0.209 38 L C 2.893 179.755 176.870 -0.014 0.000 1.083 38 L CA 0.890 55.712 54.840 -0.030 0.000 0.752 38 L CB -0.650 41.393 42.059 -0.028 0.000 0.899 38 L HN 0.398 nan 8.230 nan 0.000 0.433 39 C N -0.168 119.115 119.300 -0.027 0.000 2.436 39 C HA -0.142 4.318 4.460 0.000 0.000 0.277 39 C C 2.725 177.717 174.990 0.004 0.000 1.241 39 C CA 0.573 59.584 59.018 -0.012 0.000 1.721 39 C CB -0.745 26.979 27.740 -0.027 0.000 2.043 39 C HN 0.419 nan 8.230 nan 0.000 0.472 40 L N 0.668 121.886 121.223 -0.008 0.000 2.109 40 L HA 0.019 4.359 4.340 0.000 0.000 0.207 40 L C 2.816 179.701 176.870 0.026 0.000 1.086 40 L CA 1.671 56.516 54.840 0.008 0.000 0.760 40 L CB -1.205 40.853 42.059 -0.002 0.000 0.910 40 L HN 0.507 nan 8.230 nan 0.000 0.437 41 G N -0.066 108.744 108.800 0.017 0.000 2.404 41 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 41 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 41 G C 1.616 176.563 174.900 0.078 0.000 1.174 41 G CA 0.701 45.818 45.100 0.029 0.000 0.780 41 G HN 0.465 nan 8.290 nan 0.000 0.537 42 G N 0.053 108.899 108.800 0.076 0.000 2.432 42 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 42 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 42 G C 1.810 176.795 174.900 0.140 0.000 1.135 42 G CA 1.705 46.887 45.100 0.136 0.000 0.767 42 G HN 0.390 nan 8.290 nan 0.000 0.550 43 T N 1.186 115.792 114.554 0.088 0.000 2.812 43 T HA 0.031 4.381 4.350 0.000 0.000 0.264 43 T C 2.416 177.170 174.700 0.090 0.000 1.042 43 T CA 0.602 62.744 62.100 0.070 0.000 1.140 43 T CB -0.149 68.747 68.868 0.046 0.000 0.870 43 T HN 0.142 nan 8.240 nan 0.000 0.445 44 L N -0.163 121.125 121.223 0.107 0.000 2.046 44 L HA -0.112 4.228 4.340 0.000 0.000 0.208 44 L C 2.427 179.420 176.870 0.204 0.000 1.077 44 L CA 1.494 56.410 54.840 0.126 0.000 0.747 44 L CB -0.553 41.568 42.059 0.102 0.000 0.896 44 L HN 0.265 nan 8.230 nan 0.000 0.432 45 Y N 1.063 121.410 120.300 0.078 0.000 2.224 45 Y HA -0.282 4.268 4.550 0.000 0.000 0.289 45 Y C 2.921 178.914 175.900 0.155 0.000 1.146 45 Y CA 1.280 59.453 58.100 0.122 0.000 1.182 45 Y CB -0.513 37.987 38.460 0.067 0.000 0.983 45 Y HN 0.289 nan 8.280 nan 0.000 0.524 46 S N -0.340 115.345 115.700 -0.025 0.000 2.383 46 S HA -0.183 4.287 4.470 0.000 0.000 0.227 46 S C 2.100 176.664 174.600 -0.060 0.000 1.026 46 S CA 1.387 59.510 58.200 -0.128 0.000 0.981 46 S CB -1.034 62.140 63.200 -0.043 0.000 0.818 46 S HN 0.503 nan 8.310 nan 0.000 0.472 47 L N -0.253 120.989 121.223 0.031 0.000 2.046 47 L HA -0.056 4.284 4.340 0.000 0.000 0.208 47 L C 2.677 179.597 176.870 0.084 0.000 1.077 47 L CA 1.849 56.724 54.840 0.057 0.000 0.747 47 L CB -0.706 41.405 42.059 0.087 0.000 0.896 47 L HN 0.369 nan 8.230 nan 0.000 0.432 48 Y N 0.030 120.346 120.300 0.027 0.000 2.181 48 Y HA -0.303 4.247 4.550 0.000 0.000 0.288 48 Y C 2.610 178.547 175.900 0.062 0.000 1.146 48 Y CA 1.395 59.536 58.100 0.068 0.000 1.164 48 Y CB -0.711 37.816 38.460 0.112 0.000 0.982 48 Y HN 0.136 nan 8.280 nan 0.000 0.515 49 C N 0.631 119.753 119.300 -0.297 0.000 2.425 49 C HA -0.163 4.297 4.460 0.000 0.000 0.277 49 C C 2.881 177.818 174.990 -0.088 0.000 1.280 49 C CA 1.092 59.924 59.018 -0.310 0.000 1.744 49 C CB -1.555 25.983 27.740 -0.337 0.000 1.989 49 C HN 0.725 nan 8.230 nan 0.000 0.491 50 L N 1.326 122.510 121.223 -0.065 0.000 2.046 50 L HA -0.043 4.297 4.340 0.000 0.000 0.208 50 L C 2.456 179.329 176.870 0.006 0.000 1.077 50 L CA 2.430 57.259 54.840 -0.018 0.000 0.747 50 L CB -1.430 40.619 42.059 -0.017 0.000 0.896 50 L HN 0.426 nan 8.230 nan 0.000 0.432 51 G N -0.809 108.002 108.800 0.020 0.000 2.422 51 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 51 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 51 G C 1.292 176.292 174.900 0.167 0.000 1.146 51 G CA 0.718 45.880 45.100 0.103 0.000 0.769 51 G HN 0.640 nan 8.290 nan 0.000 0.547 52 W N 1.551 122.766 121.300 -0.142 0.000 2.379 52 W HA 0.178 4.838 4.660 0.000 0.000 0.307 52 W C 2.672 179.266 176.519 0.124 0.000 1.200 52 W CA 1.934 59.254 57.345 -0.042 0.000 1.297 52 W CB -0.097 29.195 29.460 -0.280 0.000 1.140 52 W HN 0.202 nan 8.180 nan 0.000 0.507 53 A N -0.556 122.342 122.820 0.130 0.000 2.066 53 A HA -0.098 4.222 4.320 0.000 0.000 0.218 53 A C 1.930 179.404 177.584 -0.183 0.000 1.157 53 A CA 1.722 53.731 52.037 -0.047 0.000 0.670 53 A CB -0.957 18.095 19.000 0.087 0.000 0.804 53 A HN 0.222 nan 8.150 nan 0.000 0.453 54 S N -1.026 114.563 115.700 -0.186 0.000 2.447 54 S HA 0.108 4.578 4.470 0.000 0.000 0.233 54 S C -0.021 174.154 174.600 -0.707 0.000 1.006 54 S CA 0.533 58.487 58.200 -0.409 0.000 0.957 54 S CB -0.282 62.649 63.200 -0.448 0.000 0.773 54 S HN 0.468 nan 8.310 nan 0.000 0.507 55 F N 1.832 121.584 119.950 -0.330 0.000 2.480 55 F HA 0.436 4.963 4.527 0.000 0.000 0.329 55 F C -2.209 173.165 175.800 -0.711 0.000 1.091 55 F CA -2.727 55.017 58.000 -0.427 0.000 0.972 55 F CB 0.928 39.707 39.000 -0.369 0.000 1.150 55 F HN -0.136 nan 8.300 nan 0.000 0.467 56 P HA 0.113 nan 4.420 nan 0.000 0.271 56 P C -0.834 176.101 177.300 -0.608 0.000 1.218 56 P CA -0.081 62.773 63.100 -0.410 0.000 0.780 56 P CB 0.749 32.334 31.700 -0.192 0.000 0.901 57 H N 0.709 119.691 119.070 -0.148 0.000 2.467 57 H HA 0.167 4.723 4.556 0.000 0.000 0.275 57 H C 0.348 175.649 175.328 -0.045 0.000 1.131 57 H CA -0.670 55.315 56.048 -0.104 0.000 0.989 57 H CB 0.136 29.817 29.762 -0.135 0.000 1.696 57 H HN 0.238 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.392 120.400 -0.013 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 58 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543