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 1v54_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 39.004 39.000 0.007 0.000 1.145 2 E N 0.483 120.784 120.200 0.170 0.000 2.277 2 E HA 0.287 4.637 4.350 0.000 0.000 0.266 2 E C -1.241 175.423 176.600 0.107 0.000 0.901 2 E CA -1.249 55.212 56.400 0.101 0.000 0.782 2 E CB 2.277 32.004 29.700 0.044 0.000 1.228 2 E HN 0.384 nan 8.360 nan 0.000 0.424 3 N N 2.092 120.838 118.700 0.077 0.000 2.399 3 N HA 0.020 4.760 4.740 0.000 0.000 0.259 3 N C -0.242 175.302 175.510 0.056 0.000 1.160 3 N CA 0.154 53.244 53.050 0.067 0.000 0.946 3 N CB 0.354 38.870 38.487 0.048 0.000 1.156 3 N HN 0.322 nan 8.380 nan 0.000 0.489 4 R N 3.114 123.653 120.500 0.064 0.000 2.546 4 R HA 0.144 4.484 4.340 0.000 0.000 0.320 4 R C 1.213 177.550 176.300 0.061 0.000 1.021 4 R CA -0.182 55.952 56.100 0.055 0.000 1.088 4 R CB -0.428 29.906 30.300 0.057 0.000 1.278 4 R HN 0.327 nan 8.270 nan 0.000 0.557 5 V N 1.142 121.091 119.914 0.058 0.000 2.332 5 V HA -0.263 3.857 4.120 0.000 0.000 0.248 5 V C 2.533 178.664 176.094 0.062 0.000 1.055 5 V CA 2.259 64.595 62.300 0.060 0.000 1.038 5 V CB -0.640 31.209 31.823 0.045 0.000 0.651 5 V HN 0.321 nan 8.190 nan 0.000 0.450 6 A N -0.197 122.651 122.820 0.048 0.000 1.940 6 A HA -0.270 4.050 4.320 0.000 0.000 0.219 6 A C 2.174 179.785 177.584 0.045 0.000 1.176 6 A CA 2.029 54.091 52.037 0.042 0.000 0.631 6 A CB -0.443 18.575 19.000 0.030 0.000 0.814 6 A HN 0.670 nan 8.150 nan 0.000 0.446 7 E N -0.343 119.884 120.200 0.044 0.000 2.072 7 E HA -0.156 4.194 4.350 0.000 0.000 0.191 7 E C 1.866 178.498 176.600 0.053 0.000 0.985 7 E CA 1.025 57.447 56.400 0.036 0.000 0.801 7 E CB -0.123 29.596 29.700 0.030 0.000 0.750 7 E HN 0.367 nan 8.360 nan 0.000 0.452 8 K N 0.997 121.458 120.400 0.101 0.000 2.148 8 K HA -0.108 4.212 4.320 0.000 0.000 0.204 8 K C 2.093 178.850 176.600 0.260 0.000 1.050 8 K CA 0.977 57.386 56.287 0.203 0.000 0.942 8 K CB -0.144 32.493 32.500 0.229 0.000 0.724 8 K HN 0.244 nan 8.250 nan 0.000 0.446 9 Q N 0.556 120.450 119.800 0.156 0.000 2.079 9 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 9 Q C 2.173 178.234 176.000 0.102 0.000 0.974 9 Q CA 1.364 57.248 55.803 0.135 0.000 0.840 9 Q CB -0.066 28.720 28.738 0.079 0.000 0.898 9 Q HN 0.237 nan 8.270 nan 0.000 0.430 10 K N 0.668 121.102 120.400 0.056 0.000 2.026 10 K HA -0.189 4.131 4.320 0.000 0.000 0.208 10 K C 2.069 178.655 176.600 -0.023 0.000 1.048 10 K CA 0.955 57.252 56.287 0.016 0.000 0.929 10 K CB -0.141 32.360 32.500 0.001 0.000 0.713 10 K HN 0.092 nan 8.250 nan 0.000 0.439 11 L N 0.577 121.757 121.223 -0.071 0.000 2.012 11 L HA -0.106 4.234 4.340 0.000 0.000 0.210 11 L C 1.673 178.336 176.870 -0.345 0.000 1.073 11 L CA 1.792 56.485 54.840 -0.245 0.000 0.748 11 L CB -0.504 41.326 42.059 -0.381 0.000 0.891 11 L HN 0.183 nan 8.230 nan 0.000 0.431 12 F N -0.954 118.994 119.950 -0.003 0.000 2.811 12 F HA 0.054 4.581 4.527 0.000 0.000 0.301 12 F C 2.114 177.911 175.800 -0.005 0.000 1.151 12 F CA 0.414 58.412 58.000 -0.004 0.000 1.412 12 F CB -0.110 38.891 39.000 0.000 0.000 1.113 12 F HN 0.236 nan 8.300 nan 0.000 0.579 13 Q N -0.245 119.614 119.800 0.098 0.000 2.247 13 Q HA 0.030 4.370 4.340 0.000 0.000 0.211 13 Q C 0.326 176.337 176.000 0.019 0.000 0.861 13 Q CA -0.158 55.683 55.803 0.063 0.000 0.949 13 Q CB 0.423 29.195 28.738 0.057 0.000 1.115 13 Q HN 0.316 nan 8.270 nan 0.000 0.507 14 E N 2.171 122.363 120.200 -0.012 0.000 2.493 14 E HA -0.103 4.247 4.350 0.000 0.000 0.255 14 E C -0.684 175.902 176.600 -0.022 0.000 0.999 14 E CA -0.118 56.263 56.400 -0.031 0.000 0.934 14 E CB 0.403 30.062 29.700 -0.069 0.000 0.940 14 E HN -0.034 nan 8.360 nan 0.000 0.473 15 D N 3.981 124.372 120.400 -0.015 0.000 2.541 15 D HA -0.021 4.619 4.640 0.000 0.000 0.231 15 D C -0.014 176.275 176.300 -0.019 0.000 1.163 15 D CA -0.042 53.951 54.000 -0.012 0.000 1.077 15 D CB -0.231 40.565 40.800 -0.007 0.000 1.110 15 D HN 0.450 nan 8.370 nan 0.000 0.499 16 N N 1.578 120.263 118.700 -0.025 0.000 2.177 16 N HA 0.141 4.881 4.740 0.000 0.000 0.218 16 N C 1.404 176.897 175.510 -0.029 0.000 1.182 16 N CA 0.078 53.109 53.050 -0.031 0.000 0.882 16 N CB 0.370 38.830 38.487 -0.045 0.000 1.052 16 N HN 0.245 nan 8.380 nan 0.000 0.519 17 G N 0.314 109.102 108.800 -0.021 0.000 2.175 17 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 17 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 17 G C -0.271 174.612 174.900 -0.028 0.000 0.979 17 G CA 0.566 45.655 45.100 -0.019 0.000 0.663 17 G HN 0.384 nan 8.290 nan 0.000 0.533 18 L N 2.188 123.387 121.223 -0.039 0.000 2.380 18 L HA 0.371 4.711 4.340 0.000 0.000 0.273 18 L C -1.052 175.784 176.870 -0.057 0.000 1.138 18 L CA -1.883 52.918 54.840 -0.065 0.000 0.832 18 L CB 0.718 42.730 42.059 -0.080 0.000 1.124 18 L HN 0.012 nan 8.230 nan 0.000 0.454 19 P HA -0.034 nan 4.420 nan 0.000 0.271 19 P C 0.825 178.093 177.300 -0.054 0.000 1.218 19 P CA -0.222 62.845 63.100 -0.056 0.000 0.780 19 P CB 1.475 33.135 31.700 -0.067 0.000 0.901 20 V N 2.874 122.826 119.914 0.063 0.000 2.439 20 V HA -0.270 3.850 4.120 0.000 0.000 0.253 20 V C 2.298 178.457 176.094 0.107 0.000 1.074 20 V CA 2.481 64.842 62.300 0.101 0.000 1.076 20 V CB -1.507 30.364 31.823 0.079 0.000 0.664 20 V HN 0.728 nan 8.190 nan 0.000 0.461 21 H N -1.232 117.852 119.070 0.024 0.000 2.556 21 H HA 0.069 4.625 4.556 0.000 0.000 0.268 21 H C 1.427 176.771 175.328 0.026 0.000 0.996 21 H CA 1.106 57.167 56.048 0.022 0.000 1.157 21 H CB -0.142 29.618 29.762 -0.003 0.000 1.355 21 H HN 0.523 nan 8.280 nan 0.000 0.597 22 L N -0.224 120.820 121.223 -0.299 0.000 3.086 22 L HA 0.196 4.536 4.340 0.000 0.000 0.274 22 L C 2.017 178.838 176.870 -0.080 0.000 1.184 22 L CA -0.074 54.636 54.840 -0.217 0.000 1.002 22 L CB 0.426 42.258 42.059 -0.377 0.000 1.383 22 L HN -0.013 nan 8.230 nan 0.000 0.582 23 K N 1.077 121.480 120.400 0.005 0.000 2.439 23 K HA -0.015 4.305 4.320 0.000 0.000 0.197 23 K C 1.857 178.409 176.600 -0.081 0.000 1.041 23 K CA 0.950 57.245 56.287 0.014 0.000 0.970 23 K CB 0.087 32.670 32.500 0.138 0.000 0.773 23 K HN 0.319 nan 8.250 nan 0.000 0.479 24 G N -0.184 108.677 108.800 0.102 0.000 2.511 24 G HA2 0.216 4.176 3.960 0.000 0.000 0.217 24 G HA3 0.216 4.176 3.960 0.000 0.000 0.217 24 G C 0.505 175.367 174.900 -0.063 0.000 1.133 24 G CA 0.453 45.567 45.100 0.023 0.000 0.792 24 G HN 0.553 nan 8.290 nan 0.000 0.539 25 G N -1.764 107.014 108.800 -0.037 0.000 2.302 25 G HA2 0.408 4.368 3.960 0.000 0.000 0.276 25 G HA3 0.408 4.368 3.960 0.000 0.000 0.276 25 G C 0.813 175.706 174.900 -0.011 0.000 1.316 25 G CA 0.290 45.365 45.100 -0.040 0.000 0.988 25 G HN 0.883 nan 8.290 nan 0.000 0.479 26 A N -1.048 121.768 122.820 -0.007 0.000 1.978 26 A HA 0.123 4.443 4.320 0.000 0.000 0.220 26 A C 2.473 180.073 177.584 0.028 0.000 1.170 26 A CA 3.167 55.209 52.037 0.007 0.000 0.636 26 A CB -1.012 17.990 19.000 0.004 0.000 0.810 26 A HN 1.315 nan 8.150 nan 0.000 0.448 27 T N 0.208 114.781 114.554 0.032 0.000 2.788 27 T HA -0.117 4.233 4.350 0.000 0.000 0.268 27 T C 1.442 176.185 174.700 0.070 0.000 1.044 27 T CA 1.555 63.684 62.100 0.048 0.000 1.139 27 T CB -0.411 68.486 68.868 0.047 0.000 0.867 27 T HN 0.499 nan 8.240 nan 0.000 0.454 28 D N 1.219 121.663 120.400 0.073 0.000 2.123 28 D HA -0.070 4.570 4.640 0.000 0.000 0.196 28 D C 2.198 178.577 176.300 0.132 0.000 0.992 28 D CA 0.792 54.852 54.000 0.100 0.000 0.833 28 D CB -0.461 40.382 40.800 0.072 0.000 0.954 28 D HN 0.364 nan 8.370 nan 0.000 0.455 29 N N 0.449 119.205 118.700 0.094 0.000 2.069 29 N HA -0.116 4.624 4.740 0.000 0.000 0.191 29 N C 2.131 177.749 175.510 0.180 0.000 1.031 29 N CA 0.766 53.895 53.050 0.132 0.000 0.852 29 N CB -0.105 38.424 38.487 0.071 0.000 1.018 29 N HN 0.240 nan 8.380 nan 0.000 0.423 30 I N 0.894 121.531 120.570 0.111 0.000 2.142 30 I HA -0.257 3.913 4.170 0.000 0.000 0.240 30 I C 2.386 178.553 176.117 0.084 0.000 1.078 30 I CA 0.759 62.109 61.300 0.083 0.000 1.343 30 I CB -0.228 37.804 38.000 0.053 0.000 1.046 30 I HN 0.064 nan 8.210 nan 0.000 0.405 31 L N 0.164 121.445 121.223 0.098 0.000 2.042 31 L HA -0.273 4.067 4.340 0.000 0.000 0.210 31 L C 2.493 179.426 176.870 0.104 0.000 1.076 31 L CA 1.871 56.763 54.840 0.088 0.000 0.749 31 L CB -0.898 41.218 42.059 0.095 0.000 0.893 31 L HN 0.289 nan 8.230 nan 0.000 0.432 32 Y N 0.164 120.500 120.300 0.060 0.000 2.145 32 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 32 Y C 2.681 178.611 175.900 0.051 0.000 1.145 32 Y CA 1.865 60.009 58.100 0.073 0.000 1.148 32 Y CB -0.291 38.241 38.460 0.121 0.000 0.981 32 Y HN 0.078 nan 8.280 nan 0.000 0.507 33 R N -0.444 119.977 120.500 -0.131 0.000 2.096 33 R HA -0.136 4.204 4.340 0.000 0.000 0.235 33 R C 2.216 178.409 176.300 -0.177 0.000 1.127 33 R CA 1.597 57.572 56.100 -0.208 0.000 0.968 33 R CB -0.552 29.750 30.300 0.004 0.000 0.861 33 R HN 0.305 nan 8.270 nan 0.000 0.440 34 V N 0.203 120.061 119.914 -0.093 0.000 2.307 34 V HA -0.242 3.878 4.120 0.000 0.000 0.245 34 V C 2.089 178.127 176.094 -0.093 0.000 1.045 34 V CA 2.201 64.460 62.300 -0.068 0.000 1.024 34 V CB -0.506 31.301 31.823 -0.026 0.000 0.651 34 V HN 0.413 nan 8.190 nan 0.000 0.449 35 T N -0.196 114.293 114.554 -0.109 0.000 2.652 35 T HA -0.280 4.070 4.350 0.000 0.000 0.267 35 T C 1.903 176.515 174.700 -0.146 0.000 1.039 35 T CA 2.217 64.256 62.100 -0.100 0.000 1.153 35 T CB -0.355 68.473 68.868 -0.066 0.000 0.863 35 T HN 0.286 nan 8.240 nan 0.000 0.428 36 M N 1.234 120.663 119.600 -0.285 0.000 2.159 36 M HA -0.061 4.419 4.480 0.000 0.000 0.263 36 M C 2.238 178.446 176.300 -0.155 0.000 1.063 36 M CA 1.545 56.684 55.300 -0.268 0.000 1.110 36 M CB -1.051 31.244 32.600 -0.509 0.000 1.374 36 M HN 0.129 nan 8.290 nan 0.000 0.411 37 T N 0.499 114.965 114.554 -0.146 0.000 2.737 37 T HA -0.086 4.264 4.350 0.000 0.000 0.265 37 T C 1.793 176.460 174.700 -0.054 0.000 1.038 37 T CA 1.573 63.623 62.100 -0.084 0.000 1.144 37 T CB -0.345 68.479 68.868 -0.072 0.000 0.866 37 T HN 0.368 nan 8.240 nan 0.000 0.434 38 L N 0.302 121.493 121.223 -0.054 0.000 2.083 38 L HA -0.108 4.232 4.340 0.000 0.000 0.209 38 L C 2.873 179.735 176.870 -0.014 0.000 1.083 38 L CA 0.842 55.664 54.840 -0.030 0.000 0.752 38 L CB -0.615 41.428 42.059 -0.027 0.000 0.899 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 C N -0.207 119.077 119.300 -0.027 0.000 2.462 39 C HA -0.137 4.323 4.460 0.000 0.000 0.278 39 C C 2.714 177.706 174.990 0.004 0.000 1.253 39 C CA 0.530 59.542 59.018 -0.010 0.000 1.713 39 C CB -0.741 26.985 27.740 -0.023 0.000 2.049 39 C HN 0.419 nan 8.230 nan 0.000 0.477 40 L N 0.738 121.956 121.223 -0.008 0.000 2.056 40 L HA 0.006 4.346 4.340 0.000 0.000 0.207 40 L C 2.825 179.709 176.870 0.025 0.000 1.078 40 L CA 1.709 56.554 54.840 0.007 0.000 0.749 40 L CB -1.253 40.803 42.059 -0.003 0.000 0.901 40 L HN 0.510 nan 8.230 nan 0.000 0.433 41 G N -0.045 108.764 108.800 0.015 0.000 2.421 41 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 41 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 41 G C 1.611 176.557 174.900 0.076 0.000 1.171 41 G CA 0.714 45.831 45.100 0.028 0.000 0.775 41 G HN 0.469 nan 8.290 nan 0.000 0.543 42 G N -0.006 108.838 108.800 0.074 0.000 2.432 42 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 42 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 42 G C 1.806 176.790 174.900 0.139 0.000 1.135 42 G CA 1.705 46.885 45.100 0.133 0.000 0.767 42 G HN 0.395 nan 8.290 nan 0.000 0.550 43 T N 1.166 115.772 114.554 0.087 0.000 2.812 43 T HA 0.038 4.388 4.350 0.000 0.000 0.264 43 T C 2.405 177.160 174.700 0.091 0.000 1.042 43 T CA 0.555 62.697 62.100 0.070 0.000 1.140 43 T CB -0.145 68.750 68.868 0.046 0.000 0.870 43 T HN 0.137 nan 8.240 nan 0.000 0.445 44 L N -0.152 121.135 121.223 0.107 0.000 2.046 44 L HA -0.119 4.221 4.340 0.000 0.000 0.208 44 L C 2.435 179.429 176.870 0.206 0.000 1.077 44 L CA 1.559 56.475 54.840 0.126 0.000 0.747 44 L CB -0.555 41.565 42.059 0.102 0.000 0.896 44 L HN 0.273 nan 8.230 nan 0.000 0.432 45 Y N 1.134 121.483 120.300 0.081 0.000 2.224 45 Y HA -0.284 4.266 4.550 0.000 0.000 0.289 45 Y C 2.935 178.922 175.900 0.146 0.000 1.146 45 Y CA 1.317 59.494 58.100 0.129 0.000 1.182 45 Y CB -0.512 37.995 38.460 0.078 0.000 0.983 45 Y HN 0.290 nan 8.280 nan 0.000 0.524 46 S N -0.340 115.353 115.700 -0.012 0.000 2.402 46 S HA -0.184 4.286 4.470 0.000 0.000 0.229 46 S C 2.101 176.665 174.600 -0.061 0.000 1.021 46 S CA 1.392 59.516 58.200 -0.126 0.000 0.974 46 S CB -1.033 62.141 63.200 -0.043 0.000 0.800 46 S HN 0.505 nan 8.310 nan 0.000 0.484 47 L N -0.260 120.984 121.223 0.035 0.000 2.046 47 L HA -0.058 4.282 4.340 0.000 0.000 0.208 47 L C 2.690 179.621 176.870 0.102 0.000 1.077 47 L CA 1.833 56.712 54.840 0.065 0.000 0.747 47 L CB -0.697 41.418 42.059 0.093 0.000 0.896 47 L HN 0.367 nan 8.230 nan 0.000 0.432 48 Y N 0.062 120.379 120.300 0.029 0.000 2.181 48 Y HA -0.288 4.262 4.550 0.000 0.000 0.288 48 Y C 2.599 178.534 175.900 0.059 0.000 1.146 48 Y CA 1.281 59.423 58.100 0.070 0.000 1.164 48 Y CB -0.768 37.761 38.460 0.116 0.000 0.982 48 Y HN 0.131 nan 8.280 nan 0.000 0.515 49 C N 0.696 119.791 119.300 -0.341 0.000 2.425 49 C HA -0.159 4.301 4.460 0.000 0.000 0.277 49 C C 2.892 177.808 174.990 -0.123 0.000 1.280 49 C CA 1.089 59.874 59.018 -0.387 0.000 1.744 49 C CB -1.565 25.922 27.740 -0.422 0.000 1.989 49 C HN 0.722 nan 8.230 nan 0.000 0.491 50 L N 1.395 122.575 121.223 -0.072 0.000 2.056 50 L HA -0.032 4.308 4.340 0.000 0.000 0.207 50 L C 2.428 179.316 176.870 0.031 0.000 1.078 50 L CA 2.452 57.285 54.840 -0.011 0.000 0.749 50 L CB -1.490 40.564 42.059 -0.009 0.000 0.901 50 L HN 0.418 nan 8.230 nan 0.000 0.433 51 G N -0.833 107.999 108.800 0.053 0.000 2.422 51 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 51 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 51 G C 1.312 176.336 174.900 0.208 0.000 1.146 51 G CA 0.705 45.892 45.100 0.144 0.000 0.769 51 G HN 0.633 nan 8.290 nan 0.000 0.547 52 W N 1.456 122.695 121.300 -0.101 0.000 2.407 52 W HA 0.179 4.839 4.660 0.000 0.000 0.305 52 W C 2.696 179.289 176.519 0.124 0.000 1.196 52 W CA 1.895 59.225 57.345 -0.026 0.000 1.311 52 W CB -0.018 29.261 29.460 -0.302 0.000 1.135 52 W HN 0.199 nan 8.180 nan 0.000 0.514 53 A N -0.594 122.387 122.820 0.269 0.000 2.119 53 A HA -0.097 4.223 4.320 0.000 0.000 0.217 53 A C 1.903 179.450 177.584 -0.061 0.000 1.153 53 A CA 1.722 53.831 52.037 0.120 0.000 0.692 53 A CB -0.918 18.184 19.000 0.170 0.000 0.799 53 A HN 0.228 nan 8.150 nan 0.000 0.458 54 S N -1.009 114.634 115.700 -0.095 0.000 2.447 54 S HA 0.115 4.585 4.470 0.000 0.000 0.233 54 S C 0.021 174.273 174.600 -0.580 0.000 1.006 54 S CA 0.501 58.513 58.200 -0.314 0.000 0.957 54 S CB -0.266 62.716 63.200 -0.362 0.000 0.773 54 S HN 0.471 nan 8.310 nan 0.000 0.507 55 F N 2.022 121.831 119.950 -0.235 0.000 2.450 55 F HA 0.423 4.950 4.527 0.000 0.000 0.332 55 F C -2.199 173.293 175.800 -0.513 0.000 1.093 55 F CA -2.691 55.103 58.000 -0.343 0.000 1.003 55 F CB 0.860 39.639 39.000 -0.368 0.000 1.151 55 F HN -0.121 nan 8.300 nan 0.000 0.474 56 P HA 0.117 nan 4.420 nan 0.000 0.276 56 P C -0.842 176.167 177.300 -0.484 0.000 1.230 56 P CA -0.118 62.822 63.100 -0.268 0.000 0.776 56 P CB 0.727 32.344 31.700 -0.139 0.000 0.888 57 H N 1.377 120.346 119.070 -0.169 0.000 2.490 57 H HA 0.176 4.732 4.556 0.000 0.000 0.285 57 H C 0.453 175.747 175.328 -0.057 0.000 1.127 57 H CA -0.517 55.451 56.048 -0.133 0.000 0.993 57 H CB 0.040 29.694 29.762 -0.180 0.000 1.653 57 H HN 0.267 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.388 120.400 -0.020 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 58 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543