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 2ein_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 0.000 175.805 175.800 0.008 0.000 0.967 1 F CA 0.000 58.005 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 0.290 120.617 120.200 0.211 0.000 2.312 2 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 2 E C -1.403 175.266 176.600 0.117 0.000 0.894 2 E CA -1.273 55.199 56.400 0.120 0.000 0.773 2 E CB 2.284 32.022 29.700 0.063 0.000 1.241 2 E HN 0.408 nan 8.360 nan 0.000 0.432 3 N N 1.980 120.728 118.700 0.079 0.000 2.420 3 N HA 0.031 4.771 4.740 -0.000 0.000 0.262 3 N C -0.272 175.273 175.510 0.059 0.000 1.144 3 N CA 0.285 53.374 53.050 0.065 0.000 0.952 3 N CB 0.403 38.917 38.487 0.045 0.000 1.081 3 N HN 0.375 nan 8.380 nan 0.000 0.480 4 R N 3.121 123.661 120.500 0.066 0.000 2.577 4 R HA 0.141 4.481 4.340 -0.000 0.000 0.344 4 R C 1.154 177.491 176.300 0.062 0.000 1.037 4 R CA -0.194 55.942 56.100 0.060 0.000 1.102 4 R CB -0.186 30.153 30.300 0.065 0.000 1.313 4 R HN 0.335 nan 8.270 nan 0.000 0.561 5 V N 1.279 121.228 119.914 0.058 0.000 2.332 5 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 5 V C 2.536 178.669 176.094 0.064 0.000 1.055 5 V CA 2.400 64.736 62.300 0.061 0.000 1.038 5 V CB -0.544 31.305 31.823 0.044 0.000 0.651 5 V HN 0.354 nan 8.190 nan 0.000 0.450 6 A N -0.250 122.599 122.820 0.049 0.000 1.940 6 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 6 A C 2.146 179.756 177.584 0.043 0.000 1.176 6 A CA 1.916 53.978 52.037 0.042 0.000 0.631 6 A CB -0.438 18.580 19.000 0.030 0.000 0.814 6 A HN 0.680 nan 8.150 nan 0.000 0.446 7 E N -0.223 120.001 120.200 0.041 0.000 2.077 7 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 7 E C 1.835 178.459 176.600 0.040 0.000 0.989 7 E CA 1.132 57.550 56.400 0.029 0.000 0.800 7 E CB -0.182 29.534 29.700 0.026 0.000 0.746 7 E HN 0.310 nan 8.360 nan 0.000 0.452 8 K N 1.123 121.578 120.400 0.091 0.000 2.148 8 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 8 K C 2.090 178.848 176.600 0.263 0.000 1.050 8 K CA 1.094 57.496 56.287 0.192 0.000 0.942 8 K CB -0.226 32.418 32.500 0.239 0.000 0.724 8 K HN 0.259 nan 8.250 nan 0.000 0.446 9 Q N 0.357 120.253 119.800 0.161 0.000 2.119 9 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 9 Q C 2.161 178.223 176.000 0.104 0.000 0.972 9 Q CA 1.267 57.157 55.803 0.143 0.000 0.847 9 Q CB -0.054 28.733 28.738 0.082 0.000 0.903 9 Q HN 0.242 nan 8.270 nan 0.000 0.433 10 K N 0.822 121.252 120.400 0.051 0.000 2.001 10 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 10 K C 2.117 178.695 176.600 -0.038 0.000 1.048 10 K CA 0.956 57.248 56.287 0.008 0.000 0.932 10 K CB -0.160 32.336 32.500 -0.006 0.000 0.715 10 K HN 0.114 nan 8.250 nan 0.000 0.437 11 L N 0.849 122.010 121.223 -0.103 0.000 2.013 11 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 11 L C 1.822 178.468 176.870 -0.374 0.000 1.073 11 L CA 1.823 56.495 54.840 -0.279 0.000 0.753 11 L CB -0.576 41.219 42.059 -0.440 0.000 0.890 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 F N -0.885 119.062 119.950 -0.005 0.000 2.661 12 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 12 F C 2.295 178.088 175.800 -0.011 0.000 1.137 12 F CA 0.685 58.679 58.000 -0.009 0.000 1.454 12 F CB -0.152 38.845 39.000 -0.004 0.000 1.103 12 F HN 0.242 nan 8.300 nan 0.000 0.577 13 Q N -0.159 119.694 119.800 0.088 0.000 2.352 13 Q HA -0.011 4.329 4.340 -0.000 0.000 0.212 13 Q C 0.522 176.529 176.000 0.012 0.000 0.888 13 Q CA -0.145 55.692 55.803 0.056 0.000 0.934 13 Q CB 0.226 28.994 28.738 0.050 0.000 1.093 13 Q HN 0.312 nan 8.270 nan 0.000 0.523 14 E N 2.753 122.940 120.200 -0.022 0.000 2.603 14 E HA -0.137 4.213 4.350 -0.000 0.000 0.242 14 E C -0.681 175.902 176.600 -0.028 0.000 1.083 14 E CA -0.215 56.162 56.400 -0.038 0.000 0.950 14 E CB 0.220 29.876 29.700 -0.073 0.000 0.952 14 E HN -0.013 nan 8.360 nan 0.000 0.498 15 D N 4.442 124.831 120.400 -0.018 0.000 2.422 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.263 15 D C -0.143 176.144 176.300 -0.021 0.000 1.334 15 D CA 0.097 54.088 54.000 -0.015 0.000 1.105 15 D CB -0.254 40.541 40.800 -0.009 0.000 1.107 15 D HN 0.462 nan 8.370 nan 0.000 0.522 16 N N 1.837 120.521 118.700 -0.027 0.000 2.197 16 N HA 0.165 4.905 4.740 -0.000 0.000 0.228 16 N C 1.348 176.839 175.510 -0.031 0.000 1.212 16 N CA -0.053 52.978 53.050 -0.032 0.000 0.883 16 N CB 0.345 38.806 38.487 -0.042 0.000 1.107 16 N HN 0.277 nan 8.380 nan 0.000 0.519 17 G N 0.469 109.253 108.800 -0.026 0.000 2.200 17 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 17 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 17 G C -0.264 174.611 174.900 -0.042 0.000 0.993 17 G CA 0.484 45.568 45.100 -0.027 0.000 0.701 17 G HN 0.397 nan 8.290 nan 0.000 0.524 18 L N 1.765 122.958 121.223 -0.051 0.000 2.371 18 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 18 L C -1.132 175.679 176.870 -0.098 0.000 1.124 18 L CA -1.865 52.925 54.840 -0.084 0.000 0.816 18 L CB 0.922 42.932 42.059 -0.082 0.000 1.129 18 L HN 0.014 nan 8.230 nan 0.000 0.448 19 P HA -0.013 nan 4.420 nan 0.000 0.279 19 P C 0.754 177.919 177.300 -0.226 0.000 1.239 19 P CA -0.263 62.710 63.100 -0.213 0.000 0.789 19 P CB 1.732 33.214 31.700 -0.363 0.000 0.933 20 V N 3.534 123.407 119.914 -0.067 0.000 2.428 20 V HA -0.277 3.843 4.120 -0.000 0.000 0.255 20 V C 2.266 178.382 176.094 0.036 0.000 1.080 20 V CA 2.479 64.790 62.300 0.019 0.000 1.083 20 V CB -1.526 30.316 31.823 0.032 0.000 0.665 20 V HN 0.734 nan 8.190 nan 0.000 0.461 21 H N -1.531 117.551 119.070 0.020 0.000 2.556 21 H HA 0.071 4.627 4.556 -0.000 0.000 0.268 21 H C 1.540 176.883 175.328 0.025 0.000 0.996 21 H CA 1.165 57.224 56.048 0.017 0.000 1.157 21 H CB -0.022 29.734 29.762 -0.010 0.000 1.355 21 H HN 0.522 nan 8.280 nan 0.000 0.597 22 L N -0.225 120.891 121.223 -0.179 0.000 2.993 22 L HA 0.153 4.493 4.340 -0.000 0.000 0.264 22 L C 2.130 178.982 176.870 -0.030 0.000 1.154 22 L CA -0.060 54.721 54.840 -0.099 0.000 0.972 22 L CB 0.376 42.298 42.059 -0.228 0.000 1.373 22 L HN -0.014 nan 8.230 nan 0.000 0.564 23 K N 1.119 121.526 120.400 0.010 0.000 2.442 23 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 23 K C 1.791 178.398 176.600 0.012 0.000 1.044 23 K CA 1.167 57.481 56.287 0.045 0.000 0.948 23 K CB -0.021 32.579 32.500 0.166 0.000 0.762 23 K HN 0.328 nan 8.250 nan 0.000 0.472 24 G N -0.552 108.349 108.800 0.168 0.000 2.650 24 G HA2 0.265 4.225 3.960 -0.000 0.000 0.214 24 G HA3 0.265 4.225 3.960 -0.000 0.000 0.214 24 G C 0.471 175.359 174.900 -0.021 0.000 1.136 24 G CA 0.351 45.514 45.100 0.105 0.000 0.789 24 G HN 0.567 nan 8.290 nan 0.000 0.536 25 G N -1.582 107.209 108.800 -0.015 0.000 2.293 25 G HA2 0.382 4.342 3.960 -0.000 0.000 0.282 25 G HA3 0.382 4.342 3.960 -0.000 0.000 0.282 25 G C 0.787 175.691 174.900 0.007 0.000 1.299 25 G CA 0.213 45.300 45.100 -0.022 0.000 1.018 25 G HN 0.861 nan 8.290 nan 0.000 0.478 26 A N -1.127 121.698 122.820 0.008 0.000 2.014 26 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 26 A C 2.463 180.072 177.584 0.041 0.000 1.163 26 A CA 2.923 54.973 52.037 0.021 0.000 0.652 26 A CB -0.913 18.096 19.000 0.014 0.000 0.808 26 A HN 1.225 nan 8.150 nan 0.000 0.449 27 T N 0.598 115.179 114.554 0.045 0.000 2.708 27 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 27 T C 1.472 176.222 174.700 0.083 0.000 1.037 27 T CA 1.756 63.891 62.100 0.058 0.000 1.146 27 T CB -0.490 68.412 68.868 0.057 0.000 0.865 27 T HN 0.512 nan 8.240 nan 0.000 0.435 28 D N 1.187 121.643 120.400 0.093 0.000 2.172 28 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 28 D C 2.142 178.538 176.300 0.160 0.000 0.999 28 D CA 0.891 54.966 54.000 0.125 0.000 0.856 28 D CB -0.467 40.404 40.800 0.119 0.000 0.934 28 D HN 0.411 nan 8.370 nan 0.000 0.453 29 N N 0.257 119.034 118.700 0.128 0.000 2.058 29 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 29 N C 2.133 177.759 175.510 0.193 0.000 1.037 29 N CA 0.753 53.901 53.050 0.162 0.000 0.848 29 N CB -0.134 38.412 38.487 0.098 0.000 1.021 29 N HN 0.241 nan 8.380 nan 0.000 0.422 30 I N 1.073 121.716 120.570 0.121 0.000 2.127 30 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 30 I C 2.380 178.548 176.117 0.086 0.000 1.075 30 I CA 0.884 62.237 61.300 0.089 0.000 1.334 30 I CB -0.270 37.765 38.000 0.059 0.000 1.040 30 I HN 0.071 nan 8.210 nan 0.000 0.405 31 L N 0.249 121.531 121.223 0.098 0.000 2.012 31 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 31 L C 2.520 179.443 176.870 0.087 0.000 1.073 31 L CA 1.963 56.852 54.840 0.083 0.000 0.748 31 L CB -1.106 41.010 42.059 0.094 0.000 0.891 31 L HN 0.305 nan 8.230 nan 0.000 0.431 32 Y N 0.162 120.488 120.300 0.043 0.000 2.165 32 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 32 Y C 2.646 178.561 175.900 0.025 0.000 1.155 32 Y CA 1.885 60.008 58.100 0.037 0.000 1.164 32 Y CB -0.227 38.276 38.460 0.071 0.000 0.978 32 Y HN 0.120 nan 8.280 nan 0.000 0.513 33 R N -0.564 119.856 120.500 -0.134 0.000 2.075 33 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 33 R C 2.284 178.471 176.300 -0.187 0.000 1.126 33 R CA 1.425 57.395 56.100 -0.218 0.000 0.963 33 R CB -0.624 29.677 30.300 0.001 0.000 0.858 33 R HN 0.271 nan 8.270 nan 0.000 0.435 34 V N 0.597 120.452 119.914 -0.098 0.000 2.233 34 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 34 V C 2.128 178.161 176.094 -0.102 0.000 1.050 34 V CA 2.374 64.631 62.300 -0.072 0.000 1.010 34 V CB -0.588 31.216 31.823 -0.031 0.000 0.637 34 V HN 0.435 nan 8.190 nan 0.000 0.444 35 T N -0.291 114.193 114.554 -0.117 0.000 2.607 35 T HA -0.317 4.033 4.350 -0.000 0.000 0.267 35 T C 1.868 176.469 174.700 -0.165 0.000 1.049 35 T CA 2.374 64.405 62.100 -0.115 0.000 1.162 35 T CB -0.388 68.423 68.868 -0.095 0.000 0.863 35 T HN 0.313 nan 8.240 nan 0.000 0.424 36 M N 1.097 120.508 119.600 -0.315 0.000 2.213 36 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 36 M C 2.208 178.401 176.300 -0.179 0.000 1.062 36 M CA 1.525 56.642 55.300 -0.305 0.000 1.105 36 M CB -0.989 31.262 32.600 -0.581 0.000 1.385 36 M HN 0.141 nan 8.290 nan 0.000 0.417 37 T N 0.673 115.127 114.554 -0.166 0.000 2.643 37 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 37 T C 1.786 176.449 174.700 -0.063 0.000 1.045 37 T CA 1.744 63.787 62.100 -0.095 0.000 1.155 37 T CB -0.392 68.427 68.868 -0.081 0.000 0.863 37 T HN 0.373 nan 8.240 nan 0.000 0.420 38 L N 0.519 121.706 121.223 -0.061 0.000 2.013 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 38 L C 3.001 179.860 176.870 -0.018 0.000 1.073 38 L CA 1.262 56.081 54.840 -0.034 0.000 0.753 38 L CB -0.918 41.122 42.059 -0.031 0.000 0.890 38 L HN 0.422 nan 8.230 nan 0.000 0.432 39 C N -0.002 119.278 119.300 -0.033 0.000 2.393 39 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 39 C C 2.793 177.782 174.990 -0.001 0.000 1.215 39 C CA 0.761 59.770 59.018 -0.016 0.000 1.743 39 C CB -0.924 26.797 27.740 -0.031 0.000 2.044 39 C HN 0.424 nan 8.230 nan 0.000 0.464 40 L N 0.698 121.913 121.223 -0.014 0.000 2.056 40 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 40 L C 2.859 179.741 176.870 0.020 0.000 1.078 40 L CA 1.787 56.628 54.840 0.002 0.000 0.749 40 L CB -1.399 40.654 42.059 -0.011 0.000 0.901 40 L HN 0.517 nan 8.230 nan 0.000 0.433 41 G N 0.078 108.885 108.800 0.010 0.000 2.459 41 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 41 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 41 G C 1.616 176.561 174.900 0.075 0.000 1.183 41 G CA 0.790 45.904 45.100 0.023 0.000 0.776 41 G HN 0.472 nan 8.290 nan 0.000 0.552 42 G N 0.136 108.983 108.800 0.078 0.000 2.440 42 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 42 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 42 G C 1.846 176.832 174.900 0.143 0.000 1.154 42 G CA 1.807 46.995 45.100 0.146 0.000 0.767 42 G HN 0.405 nan 8.290 nan 0.000 0.552 43 T N 1.188 115.793 114.554 0.084 0.000 2.833 43 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 43 T C 2.386 177.138 174.700 0.085 0.000 1.054 43 T CA 0.713 62.852 62.100 0.066 0.000 1.135 43 T CB -0.110 68.783 68.868 0.042 0.000 0.869 43 T HN 0.158 nan 8.240 nan 0.000 0.466 44 L N -0.345 120.941 121.223 0.106 0.000 2.027 44 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 44 L C 2.418 179.409 176.870 0.201 0.000 1.074 44 L CA 1.379 56.294 54.840 0.124 0.000 0.745 44 L CB -0.609 41.510 42.059 0.100 0.000 0.898 44 L HN 0.219 nan 8.230 nan 0.000 0.433 45 Y N 1.443 121.781 120.300 0.064 0.000 2.151 45 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 45 Y C 2.928 178.923 175.900 0.157 0.000 1.166 45 Y CA 1.461 59.616 58.100 0.093 0.000 1.163 45 Y CB -0.690 37.792 38.460 0.037 0.000 0.974 45 Y HN 0.316 nan 8.280 nan 0.000 0.511 46 S N -0.200 115.474 115.700 -0.043 0.000 2.382 46 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 46 S C 2.158 176.736 174.600 -0.037 0.000 1.027 46 S CA 1.452 59.571 58.200 -0.135 0.000 0.991 46 S CB -1.093 62.073 63.200 -0.056 0.000 0.823 46 S HN 0.516 nan 8.310 nan 0.000 0.469 47 L N -0.290 120.960 121.223 0.045 0.000 2.083 47 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 47 L C 2.664 179.588 176.870 0.090 0.000 1.083 47 L CA 1.889 56.767 54.840 0.064 0.000 0.752 47 L CB -0.703 41.407 42.059 0.084 0.000 0.899 47 L HN 0.377 nan 8.230 nan 0.000 0.433 48 Y N 0.299 120.623 120.300 0.040 0.000 2.114 48 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 48 Y C 2.724 178.679 175.900 0.091 0.000 1.143 48 Y CA 1.609 59.757 58.100 0.080 0.000 1.135 48 Y CB -0.687 37.845 38.460 0.120 0.000 0.980 48 Y HN 0.118 nan 8.280 nan 0.000 0.499 49 C N 0.995 120.223 119.300 -0.121 0.000 2.413 49 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 49 C C 2.862 177.842 174.990 -0.016 0.000 1.265 49 C CA 1.115 60.062 59.018 -0.118 0.000 1.752 49 C CB -1.661 25.978 27.740 -0.169 0.000 1.998 49 C HN 0.743 nan 8.230 nan 0.000 0.489 50 L N 1.649 122.852 121.223 -0.033 0.000 2.046 50 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 50 L C 2.379 179.250 176.870 0.002 0.000 1.077 50 L CA 2.576 57.411 54.840 -0.008 0.000 0.747 50 L CB -1.625 40.429 42.059 -0.008 0.000 0.896 50 L HN 0.407 nan 8.230 nan 0.000 0.432 51 G N -0.518 108.274 108.800 -0.013 0.000 2.459 51 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.217 51 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.217 51 G C 1.287 176.246 174.900 0.099 0.000 1.183 51 G CA 0.767 45.892 45.100 0.042 0.000 0.776 51 G HN 0.627 nan 8.290 nan 0.000 0.552 52 W N 1.895 123.054 121.300 -0.236 0.000 2.318 52 W HA -0.014 4.646 4.660 -0.000 0.000 0.313 52 W C 2.671 179.254 176.519 0.108 0.000 1.221 52 W CA 2.320 59.602 57.345 -0.104 0.000 1.266 52 W CB -0.285 29.000 29.460 -0.291 0.000 1.150 52 W HN 0.241 nan 8.180 nan 0.000 0.496 53 A N -0.844 121.961 122.820 -0.025 0.000 2.167 53 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 53 A C 1.927 179.391 177.584 -0.201 0.000 1.151 53 A CA 1.517 53.437 52.037 -0.194 0.000 0.735 53 A CB -0.813 18.155 19.000 -0.053 0.000 0.802 53 A HN 0.196 nan 8.150 nan 0.000 0.467 54 S N -0.986 114.630 115.700 -0.140 0.000 2.489 54 S HA 0.193 4.663 4.470 -0.000 0.000 0.228 54 S C -0.118 174.149 174.600 -0.555 0.000 0.995 54 S CA 0.338 58.372 58.200 -0.277 0.000 0.934 54 S CB -0.244 62.826 63.200 -0.217 0.000 0.771 54 S HN 0.464 nan 8.310 nan 0.000 0.522 55 F N 2.255 122.034 119.950 -0.285 0.000 2.469 55 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 55 F C -2.228 173.194 175.800 -0.630 0.000 1.103 55 F CA -2.610 55.180 58.000 -0.351 0.000 0.979 55 F CB 1.161 40.003 39.000 -0.263 0.000 1.137 55 F HN -0.118 nan 8.300 nan 0.000 0.463 56 P HA 0.124 nan 4.420 nan 0.000 0.271 56 P C -0.801 176.139 177.300 -0.599 0.000 1.218 56 P CA -0.114 62.723 63.100 -0.438 0.000 0.780 56 P CB 0.848 32.419 31.700 -0.214 0.000 0.901 57 H N 0.407 119.414 119.070 -0.105 0.000 2.475 57 H HA 0.179 4.735 4.556 -0.000 0.000 0.276 57 H C 0.229 175.539 175.328 -0.031 0.000 1.126 57 H CA -0.676 55.335 56.048 -0.061 0.000 1.023 57 H CB 0.164 29.875 29.762 -0.084 0.000 1.669 57 H HN 0.241 nan 8.280 nan 0.000 0.573 58 K N 0.000 120.394 120.400 -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 -0.004 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