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 2eim_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 0.271 120.597 120.200 0.211 0.000 2.336 2 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 2 E C -1.381 175.290 176.600 0.118 0.000 0.906 2 E CA -1.283 55.189 56.400 0.121 0.000 0.781 2 E CB 2.145 31.885 29.700 0.066 0.000 1.261 2 E HN 0.404 nan 8.360 nan 0.000 0.436 3 N N 1.841 120.588 118.700 0.078 0.000 2.420 3 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 3 N C -0.424 175.120 175.510 0.058 0.000 1.144 3 N CA 0.330 53.417 53.050 0.063 0.000 0.952 3 N CB 0.427 38.941 38.487 0.044 0.000 1.081 3 N HN 0.360 nan 8.380 nan 0.000 0.480 4 R N 3.250 123.789 120.500 0.064 0.000 2.659 4 R HA 0.147 4.487 4.340 -0.000 0.000 0.418 4 R C 1.062 177.398 176.300 0.059 0.000 1.076 4 R CA -0.223 55.911 56.100 0.057 0.000 1.093 4 R CB -0.183 30.155 30.300 0.064 0.000 1.400 4 R HN 0.331 nan 8.270 nan 0.000 0.583 5 V N 0.950 120.897 119.914 0.055 0.000 2.261 5 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 5 V C 2.550 178.681 176.094 0.061 0.000 1.047 5 V CA 2.372 64.708 62.300 0.061 0.000 1.015 5 V CB -0.568 31.283 31.823 0.047 0.000 0.642 5 V HN 0.365 nan 8.190 nan 0.000 0.446 6 A N -0.048 122.799 122.820 0.045 0.000 1.927 6 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 6 A C 2.127 179.731 177.584 0.033 0.000 1.185 6 A CA 2.392 54.451 52.037 0.036 0.000 0.639 6 A CB -0.552 18.463 19.000 0.026 0.000 0.820 6 A HN 0.711 nan 8.150 nan 0.000 0.451 7 E N -0.599 119.618 120.200 0.030 0.000 2.047 7 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 7 E C 1.934 178.540 176.600 0.011 0.000 0.987 7 E CA 1.093 57.500 56.400 0.012 0.000 0.799 7 E CB -0.203 29.503 29.700 0.010 0.000 0.752 7 E HN 0.322 nan 8.360 nan 0.000 0.449 8 K N 1.142 121.577 120.400 0.058 0.000 2.147 8 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 8 K C 2.078 178.800 176.600 0.204 0.000 1.049 8 K CA 1.138 57.505 56.287 0.132 0.000 0.936 8 K CB -0.225 32.407 32.500 0.220 0.000 0.722 8 K HN 0.236 nan 8.250 nan 0.000 0.446 9 Q N 0.305 120.187 119.800 0.136 0.000 2.079 9 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 9 Q C 2.165 178.216 176.000 0.085 0.000 0.974 9 Q CA 1.307 57.187 55.803 0.129 0.000 0.840 9 Q CB -0.036 28.750 28.738 0.078 0.000 0.898 9 Q HN 0.215 nan 8.270 nan 0.000 0.430 10 K N 0.659 121.078 120.400 0.032 0.000 2.057 10 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 10 K C 2.071 178.644 176.600 -0.045 0.000 1.050 10 K CA 0.925 57.211 56.287 -0.002 0.000 0.935 10 K CB -0.088 32.404 32.500 -0.013 0.000 0.715 10 K HN 0.133 nan 8.250 nan 0.000 0.439 11 L N 0.766 121.920 121.223 -0.115 0.000 2.017 11 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 11 L C 1.825 178.501 176.870 -0.324 0.000 1.073 11 L CA 1.740 56.416 54.840 -0.274 0.000 0.745 11 L CB -0.686 41.098 42.059 -0.458 0.000 0.894 11 L HN 0.155 nan 8.230 nan 0.000 0.432 12 F N -0.628 119.320 119.950 -0.004 0.000 2.407 12 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 12 F C 2.297 178.093 175.800 -0.007 0.000 1.097 12 F CA 0.748 58.744 58.000 -0.006 0.000 1.422 12 F CB -0.103 38.896 39.000 -0.002 0.000 1.067 12 F HN 0.233 nan 8.300 nan 0.000 0.539 13 Q N 0.004 119.877 119.800 0.122 0.000 2.319 13 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 13 Q C 0.439 176.458 176.000 0.032 0.000 0.896 13 Q CA -0.126 55.722 55.803 0.075 0.000 0.942 13 Q CB 0.157 28.930 28.738 0.059 0.000 1.083 13 Q HN 0.302 nan 8.270 nan 0.000 0.510 14 E N 2.269 122.471 120.200 0.003 0.000 2.498 14 E HA -0.123 4.227 4.350 -0.000 0.000 0.252 14 E C -0.532 176.064 176.600 -0.007 0.000 1.025 14 E CA -0.212 56.177 56.400 -0.018 0.000 0.938 14 E CB 0.372 30.040 29.700 -0.053 0.000 0.947 14 E HN -0.008 nan 8.360 nan 0.000 0.478 15 D N 4.145 124.542 120.400 -0.005 0.000 2.738 15 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 15 D C 0.153 176.448 176.300 -0.008 0.000 1.070 15 D CA 0.191 54.190 54.000 -0.002 0.000 1.153 15 D CB -0.563 40.236 40.800 -0.002 0.000 1.141 15 D HN 0.437 nan 8.370 nan 0.000 0.459 16 N N 0.137 118.830 118.700 -0.011 0.000 2.236 16 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 16 N C 1.429 176.930 175.510 -0.015 0.000 1.114 16 N CA 0.242 53.281 53.050 -0.017 0.000 0.859 16 N CB 0.190 38.661 38.487 -0.027 0.000 0.982 16 N HN 0.147 nan 8.380 nan 0.000 0.493 17 G N 0.251 109.046 108.800 -0.009 0.000 2.198 17 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 17 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 17 G C -0.503 174.386 174.900 -0.018 0.000 1.025 17 G CA 0.228 45.323 45.100 -0.009 0.000 0.769 17 G HN 0.350 nan 8.290 nan 0.000 0.507 18 L N 1.526 122.735 121.223 -0.024 0.000 2.307 18 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 18 L C -1.312 175.528 176.870 -0.051 0.000 1.051 18 L CA -2.256 52.552 54.840 -0.053 0.000 0.804 18 L CB 1.434 43.457 42.059 -0.060 0.000 1.197 18 L HN -0.021 nan 8.230 nan 0.000 0.431 19 P HA -0.041 nan 4.420 nan 0.000 0.271 19 P C 0.860 178.112 177.300 -0.079 0.000 1.216 19 P CA -0.136 62.932 63.100 -0.054 0.000 0.776 19 P CB 1.538 33.229 31.700 -0.015 0.000 0.881 20 V N 3.360 123.292 119.914 0.030 0.000 2.428 20 V HA -0.280 3.840 4.120 -0.000 0.000 0.255 20 V C 2.320 178.435 176.094 0.035 0.000 1.080 20 V CA 2.536 64.857 62.300 0.035 0.000 1.083 20 V CB -1.496 30.335 31.823 0.013 0.000 0.665 20 V HN 0.739 nan 8.190 nan 0.000 0.461 21 H N -1.214 117.849 119.070 -0.011 0.000 2.547 21 H HA 0.051 4.607 4.556 -0.000 0.000 0.272 21 H C 1.522 176.857 175.328 0.011 0.000 0.989 21 H CA 1.274 57.318 56.048 -0.007 0.000 1.214 21 H CB -0.126 29.622 29.762 -0.023 0.000 1.389 21 H HN 0.524 nan 8.280 nan 0.000 0.577 22 L N -0.107 120.901 121.223 -0.358 0.000 2.966 22 L HA 0.187 4.527 4.340 -0.000 0.000 0.262 22 L C 2.027 178.859 176.870 -0.063 0.000 1.165 22 L CA -0.066 54.632 54.840 -0.237 0.000 0.978 22 L CB 0.362 42.187 42.059 -0.390 0.000 1.337 22 L HN 0.012 nan 8.230 nan 0.000 0.563 23 K N 1.253 121.674 120.400 0.035 0.000 2.362 23 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 23 K C 1.874 178.580 176.600 0.177 0.000 1.046 23 K CA 1.188 57.565 56.287 0.149 0.000 0.952 23 K CB -0.010 32.686 32.500 0.326 0.000 0.753 23 K HN 0.280 nan 8.250 nan 0.000 0.466 24 G N -0.787 108.197 108.800 0.308 0.000 2.511 24 G HA2 0.275 4.235 3.960 -0.000 0.000 0.217 24 G HA3 0.275 4.235 3.960 -0.000 0.000 0.217 24 G C 0.521 175.427 174.900 0.009 0.000 1.133 24 G CA 0.398 45.614 45.100 0.192 0.000 0.792 24 G HN 0.580 nan 8.290 nan 0.000 0.539 25 G N -1.626 107.183 108.800 0.015 0.000 2.302 25 G HA2 0.417 4.377 3.960 -0.000 0.000 0.264 25 G HA3 0.417 4.377 3.960 -0.000 0.000 0.264 25 G C 0.747 175.651 174.900 0.007 0.000 1.335 25 G CA 0.254 45.348 45.100 -0.009 0.000 0.982 25 G HN 0.825 nan 8.290 nan 0.000 0.473 26 A N -1.010 121.814 122.820 0.007 0.000 2.014 26 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 26 A C 2.424 180.028 177.584 0.035 0.000 1.163 26 A CA 2.870 54.917 52.037 0.017 0.000 0.652 26 A CB -0.909 18.097 19.000 0.011 0.000 0.808 26 A HN 1.125 nan 8.150 nan 0.000 0.449 27 T N 0.567 115.144 114.554 0.039 0.000 2.708 27 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 27 T C 1.472 176.216 174.700 0.073 0.000 1.037 27 T CA 1.757 63.888 62.100 0.051 0.000 1.146 27 T CB -0.466 68.433 68.868 0.051 0.000 0.865 27 T HN 0.502 nan 8.240 nan 0.000 0.435 28 D N 1.218 121.665 120.400 0.078 0.000 2.133 28 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 28 D C 2.172 178.552 176.300 0.132 0.000 0.997 28 D CA 0.907 54.967 54.000 0.100 0.000 0.840 28 D CB -0.445 40.399 40.800 0.073 0.000 0.947 28 D HN 0.376 nan 8.370 nan 0.000 0.452 29 N N 0.142 118.901 118.700 0.098 0.000 2.166 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 29 N C 2.040 177.660 175.510 0.184 0.000 1.019 29 N CA 0.664 53.795 53.050 0.136 0.000 0.856 29 N CB 0.036 38.567 38.487 0.072 0.000 0.993 29 N HN 0.279 nan 8.380 nan 0.000 0.426 30 I N 0.803 121.443 120.570 0.116 0.000 2.133 30 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 30 I C 2.316 178.484 176.117 0.085 0.000 1.074 30 I CA 0.593 61.945 61.300 0.086 0.000 1.342 30 I CB -0.315 37.718 38.000 0.055 0.000 1.053 30 I HN 0.023 nan 8.210 nan 0.000 0.404 31 L N 0.531 121.811 121.223 0.095 0.000 2.021 31 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 31 L C 2.550 179.475 176.870 0.091 0.000 1.074 31 L CA 2.076 56.966 54.840 0.084 0.000 0.760 31 L CB -1.188 40.931 42.059 0.100 0.000 0.889 31 L HN 0.309 nan 8.230 nan 0.000 0.433 32 Y N 0.421 120.755 120.300 0.057 0.000 2.053 32 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 32 Y C 2.748 178.675 175.900 0.046 0.000 1.159 32 Y CA 2.205 60.345 58.100 0.067 0.000 1.125 32 Y CB -0.436 38.092 38.460 0.113 0.000 0.969 32 Y HN 0.125 nan 8.280 nan 0.000 0.492 33 R N -0.401 119.980 120.500 -0.199 0.000 2.105 33 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 33 R C 2.247 178.431 176.300 -0.192 0.000 1.135 33 R CA 1.562 57.511 56.100 -0.251 0.000 0.967 33 R CB -0.653 29.639 30.300 -0.013 0.000 0.861 33 R HN 0.319 nan 8.270 nan 0.000 0.442 34 V N 0.257 120.108 119.914 -0.106 0.000 2.237 34 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 34 V C 2.107 178.141 176.094 -0.100 0.000 1.046 34 V CA 2.351 64.607 62.300 -0.074 0.000 1.007 34 V CB -0.588 31.218 31.823 -0.030 0.000 0.638 34 V HN 0.421 nan 8.190 nan 0.000 0.445 35 T N -0.140 114.349 114.554 -0.109 0.000 2.635 35 T HA -0.324 4.026 4.350 -0.000 0.000 0.267 35 T C 1.878 176.490 174.700 -0.147 0.000 1.040 35 T CA 2.396 64.436 62.100 -0.100 0.000 1.156 35 T CB -0.388 68.440 68.868 -0.067 0.000 0.863 35 T HN 0.297 nan 8.240 nan 0.000 0.430 36 M N 1.202 120.630 119.600 -0.286 0.000 2.159 36 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 36 M C 2.237 178.442 176.300 -0.158 0.000 1.063 36 M CA 1.564 56.704 55.300 -0.268 0.000 1.110 36 M CB -1.000 31.310 32.600 -0.485 0.000 1.374 36 M HN 0.155 nan 8.290 nan 0.000 0.411 37 T N 0.697 115.160 114.554 -0.152 0.000 2.708 37 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 37 T C 1.823 176.488 174.700 -0.058 0.000 1.037 37 T CA 1.668 63.715 62.100 -0.088 0.000 1.146 37 T CB -0.432 68.388 68.868 -0.079 0.000 0.865 37 T HN 0.366 nan 8.240 nan 0.000 0.435 38 L N 0.435 121.625 121.223 -0.056 0.000 2.012 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 38 L C 2.971 179.833 176.870 -0.014 0.000 1.073 38 L CA 1.233 56.054 54.840 -0.032 0.000 0.748 38 L CB -0.785 41.257 42.059 -0.029 0.000 0.891 38 L HN 0.419 nan 8.230 nan 0.000 0.431 39 C N -0.167 119.119 119.300 -0.024 0.000 2.442 39 C HA -0.170 4.290 4.460 -0.000 0.000 0.279 39 C C 2.772 177.765 174.990 0.005 0.000 1.237 39 C CA 0.552 59.566 59.018 -0.007 0.000 1.722 39 C CB -0.855 26.873 27.740 -0.020 0.000 2.056 39 C HN 0.419 nan 8.230 nan 0.000 0.469 40 L N 0.761 121.978 121.223 -0.010 0.000 2.046 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 40 L C 2.823 179.705 176.870 0.021 0.000 1.077 40 L CA 1.863 56.705 54.840 0.004 0.000 0.747 40 L CB -1.348 40.706 42.059 -0.008 0.000 0.896 40 L HN 0.540 nan 8.230 nan 0.000 0.432 41 G N -0.164 108.642 108.800 0.009 0.000 2.433 41 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 41 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 41 G C 1.605 176.544 174.900 0.065 0.000 1.186 41 G CA 0.719 45.829 45.100 0.017 0.000 0.779 41 G HN 0.467 nan 8.290 nan 0.000 0.543 42 G N 0.133 108.975 108.800 0.070 0.000 2.469 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 42 G C 1.846 176.845 174.900 0.164 0.000 1.150 42 G CA 1.844 47.031 45.100 0.144 0.000 0.763 42 G HN 0.403 nan 8.290 nan 0.000 0.561 43 T N 1.101 115.714 114.554 0.098 0.000 2.777 43 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 43 T C 2.414 177.177 174.700 0.105 0.000 1.040 43 T CA 0.840 62.989 62.100 0.081 0.000 1.141 43 T CB -0.191 68.708 68.868 0.052 0.000 0.868 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N -0.123 121.167 121.223 0.112 0.000 2.131 44 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 44 L C 2.365 179.363 176.870 0.213 0.000 1.092 44 L CA 1.246 56.162 54.840 0.127 0.000 0.759 44 L CB -0.473 41.640 42.059 0.090 0.000 0.903 44 L HN 0.275 nan 8.230 nan 0.000 0.435 45 Y N 0.745 121.085 120.300 0.068 0.000 2.133 45 Y HA -0.273 4.277 4.550 -0.000 0.000 0.287 45 Y C 2.922 178.917 175.900 0.158 0.000 1.134 45 Y CA 1.242 59.405 58.100 0.105 0.000 1.133 45 Y CB -0.737 37.755 38.460 0.055 0.000 0.987 45 Y HN 0.290 nan 8.280 nan 0.000 0.502 46 S N 0.241 115.951 115.700 0.017 0.000 2.383 46 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 46 S C 2.161 176.751 174.600 -0.016 0.000 1.030 46 S CA 1.607 59.750 58.200 -0.094 0.000 1.002 46 S CB -1.139 62.044 63.200 -0.028 0.000 0.829 46 S HN 0.519 nan 8.310 nan 0.000 0.467 47 L N -0.402 120.861 121.223 0.066 0.000 2.017 47 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 47 L C 2.687 179.619 176.870 0.103 0.000 1.073 47 L CA 2.086 56.975 54.840 0.082 0.000 0.745 47 L CB -0.774 41.349 42.059 0.106 0.000 0.894 47 L HN 0.372 nan 8.230 nan 0.000 0.432 48 Y N 0.409 120.743 120.300 0.057 0.000 2.097 48 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 48 Y C 2.729 178.684 175.900 0.093 0.000 1.152 48 Y CA 1.578 59.728 58.100 0.084 0.000 1.136 48 Y CB -0.781 37.747 38.460 0.113 0.000 0.975 48 Y HN 0.156 nan 8.280 nan 0.000 0.498 49 C N 0.754 119.914 119.300 -0.233 0.000 2.413 49 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 49 C C 2.866 177.843 174.990 -0.021 0.000 1.248 49 C CA 1.123 60.017 59.018 -0.207 0.000 1.742 49 C CB -1.650 25.945 27.740 -0.241 0.000 2.017 49 C HN 0.730 nan 8.230 nan 0.000 0.481 50 L N 1.605 122.810 121.223 -0.029 0.000 2.046 50 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 50 L C 2.427 179.319 176.870 0.038 0.000 1.077 50 L CA 2.536 57.380 54.840 0.007 0.000 0.747 50 L CB -1.573 40.488 42.059 0.004 0.000 0.896 50 L HN 0.422 nan 8.230 nan 0.000 0.432 51 G N -0.957 107.866 108.800 0.038 0.000 2.422 51 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 51 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 51 G C 1.270 176.300 174.900 0.217 0.000 1.146 51 G CA 0.649 45.824 45.100 0.124 0.000 0.769 51 G HN 0.614 nan 8.290 nan 0.000 0.547 52 W N 1.669 122.888 121.300 -0.134 0.000 2.378 52 W HA 0.164 4.824 4.660 -0.000 0.000 0.313 52 W C 2.642 179.266 176.519 0.175 0.000 1.197 52 W CA 1.946 59.275 57.345 -0.026 0.000 1.304 52 W CB -0.381 28.928 29.460 -0.253 0.000 1.148 52 W HN 0.194 nan 8.180 nan 0.000 0.494 53 A N -0.284 122.557 122.820 0.036 0.000 2.172 53 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 53 A C 1.936 179.409 177.584 -0.186 0.000 1.154 53 A CA 1.791 53.719 52.037 -0.182 0.000 0.701 53 A CB -0.964 18.004 19.000 -0.054 0.000 0.789 53 A HN 0.258 nan 8.150 nan 0.000 0.465 54 S N -0.971 114.660 115.700 -0.114 0.000 2.423 54 S HA 0.098 4.568 4.470 -0.000 0.000 0.231 54 S C 0.134 174.330 174.600 -0.673 0.000 1.014 54 S CA 0.571 58.574 58.200 -0.329 0.000 0.965 54 S CB -0.271 62.758 63.200 -0.285 0.000 0.785 54 S HN 0.509 nan 8.310 nan 0.000 0.495 55 F N 1.582 121.367 119.950 -0.276 0.000 2.507 55 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 55 F C -2.295 173.128 175.800 -0.628 0.000 1.068 55 F CA -2.683 55.099 58.000 -0.363 0.000 0.965 55 F CB 0.911 39.736 39.000 -0.293 0.000 1.192 55 F HN -0.159 nan 8.300 nan 0.000 0.476 56 P HA 0.197 nan 4.420 nan 0.000 0.284 56 P C -0.959 176.016 177.300 -0.541 0.000 1.253 56 P CA -0.246 62.617 63.100 -0.395 0.000 0.800 56 P CB 0.860 32.444 31.700 -0.193 0.000 0.961 57 H N 1.197 120.201 119.070 -0.110 0.000 2.472 57 H HA 0.166 4.722 4.556 -0.000 0.000 0.287 57 H C 0.329 175.638 175.328 -0.033 0.000 1.112 57 H CA -0.620 55.388 56.048 -0.067 0.000 1.021 57 H CB 0.101 29.805 29.762 -0.096 0.000 1.635 57 H HN 0.239 nan 8.280 nan 0.000 0.559 58 K N 0.000 120.395 120.400 -0.009 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 -0.003 0.000 0.838 58 K CB 0.000 32.503 32.500 0.004 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543