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 2eij_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 0.622 120.906 120.200 0.140 0.000 2.277 2 E HA 0.283 4.633 4.350 0.000 0.000 0.266 2 E C -1.189 175.471 176.600 0.100 0.000 0.901 2 E CA -1.246 55.207 56.400 0.088 0.000 0.782 2 E CB 2.177 31.895 29.700 0.030 0.000 1.228 2 E HN 0.375 nan 8.360 nan 0.000 0.424 3 N N 2.209 120.954 118.700 0.075 0.000 2.399 3 N HA 0.011 4.751 4.740 0.000 0.000 0.259 3 N C -0.307 175.236 175.510 0.055 0.000 1.160 3 N CA 0.147 53.238 53.050 0.067 0.000 0.946 3 N CB 0.328 38.845 38.487 0.050 0.000 1.156 3 N HN 0.307 nan 8.380 nan 0.000 0.489 4 R N 3.187 123.725 120.500 0.063 0.000 2.586 4 R HA 0.146 4.486 4.340 0.000 0.000 0.336 4 R C 1.177 177.513 176.300 0.060 0.000 1.060 4 R CA -0.224 55.907 56.100 0.053 0.000 1.079 4 R CB -0.476 29.855 30.300 0.051 0.000 1.317 4 R HN 0.320 nan 8.270 nan 0.000 0.568 5 V N 1.039 120.988 119.914 0.058 0.000 2.343 5 V HA -0.255 3.865 4.120 0.000 0.000 0.247 5 V C 2.525 178.656 176.094 0.062 0.000 1.051 5 V CA 2.253 64.589 62.300 0.061 0.000 1.036 5 V CB -0.615 31.236 31.823 0.046 0.000 0.654 5 V HN 0.339 nan 8.190 nan 0.000 0.451 6 A N -0.159 122.690 122.820 0.048 0.000 1.948 6 A HA -0.286 4.034 4.320 0.000 0.000 0.220 6 A C 2.161 179.771 177.584 0.044 0.000 1.177 6 A CA 2.129 54.191 52.037 0.042 0.000 0.636 6 A CB -0.471 18.547 19.000 0.030 0.000 0.815 6 A HN 0.677 nan 8.150 nan 0.000 0.449 7 E N -0.442 119.783 120.200 0.042 0.000 2.072 7 E HA -0.168 4.182 4.350 0.000 0.000 0.191 7 E C 1.891 178.520 176.600 0.050 0.000 0.985 7 E CA 1.082 57.502 56.400 0.033 0.000 0.801 7 E CB -0.135 29.581 29.700 0.027 0.000 0.750 7 E HN 0.308 nan 8.360 nan 0.000 0.452 8 K N 1.064 121.523 120.400 0.098 0.000 2.148 8 K HA -0.108 4.212 4.320 0.000 0.000 0.204 8 K C 2.057 178.813 176.600 0.259 0.000 1.050 8 K CA 1.040 57.447 56.287 0.200 0.000 0.942 8 K CB -0.223 32.417 32.500 0.234 0.000 0.724 8 K HN 0.238 nan 8.250 nan 0.000 0.446 9 Q N 0.397 120.291 119.800 0.157 0.000 2.119 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 9 Q C 2.151 178.213 176.000 0.102 0.000 0.972 9 Q CA 1.424 57.309 55.803 0.137 0.000 0.847 9 Q CB -0.064 28.722 28.738 0.080 0.000 0.903 9 Q HN 0.248 nan 8.270 nan 0.000 0.433 10 K N 0.665 121.098 120.400 0.055 0.000 2.025 10 K HA -0.183 4.137 4.320 0.000 0.000 0.207 10 K C 2.052 178.635 176.600 -0.028 0.000 1.049 10 K CA 0.926 57.221 56.287 0.013 0.000 0.933 10 K CB -0.148 32.352 32.500 -0.000 0.000 0.714 10 K HN 0.098 nan 8.250 nan 0.000 0.438 11 L N 0.529 121.704 121.223 -0.079 0.000 2.042 11 L HA -0.088 4.252 4.340 0.000 0.000 0.210 11 L C 1.627 178.280 176.870 -0.362 0.000 1.076 11 L CA 1.780 56.467 54.840 -0.254 0.000 0.749 11 L CB -0.470 41.359 42.059 -0.383 0.000 0.893 11 L HN 0.191 nan 8.230 nan 0.000 0.432 12 F N -0.928 119.021 119.950 -0.001 0.000 2.811 12 F HA 0.066 4.593 4.527 0.000 0.000 0.301 12 F C 2.067 177.865 175.800 -0.003 0.000 1.151 12 F CA 0.394 58.393 58.000 -0.002 0.000 1.412 12 F CB -0.074 38.928 39.000 0.002 0.000 1.113 12 F HN 0.236 nan 8.300 nan 0.000 0.579 13 Q N -0.281 119.577 119.800 0.096 0.000 2.217 13 Q HA 0.037 4.377 4.340 0.000 0.000 0.217 13 Q C 0.309 176.321 176.000 0.020 0.000 0.844 13 Q CA -0.164 55.678 55.803 0.064 0.000 0.957 13 Q CB 0.479 29.252 28.738 0.059 0.000 1.127 13 Q HN 0.314 nan 8.270 nan 0.000 0.503 14 E N 2.087 122.280 120.200 -0.012 0.000 2.493 14 E HA -0.101 4.249 4.350 0.000 0.000 0.255 14 E C -0.731 175.858 176.600 -0.020 0.000 0.999 14 E CA -0.052 56.330 56.400 -0.030 0.000 0.934 14 E CB 0.431 30.091 29.700 -0.067 0.000 0.940 14 E HN -0.016 nan 8.360 nan 0.000 0.473 15 D N 3.842 124.234 120.400 -0.014 0.000 2.545 15 D HA -0.013 4.627 4.640 0.000 0.000 0.227 15 D C 0.063 176.354 176.300 -0.016 0.000 1.150 15 D CA -0.099 53.896 54.000 -0.010 0.000 1.046 15 D CB -0.172 40.625 40.800 -0.005 0.000 1.098 15 D HN 0.433 nan 8.370 nan 0.000 0.502 16 N N 1.725 120.412 118.700 -0.022 0.000 2.187 16 N HA 0.133 4.873 4.740 0.000 0.000 0.212 16 N C 1.404 176.900 175.510 -0.024 0.000 1.152 16 N CA 0.091 53.125 53.050 -0.027 0.000 0.872 16 N CB 0.378 38.840 38.487 -0.041 0.000 1.025 16 N HN 0.271 nan 8.380 nan 0.000 0.514 17 G N 0.351 109.142 108.800 -0.016 0.000 2.175 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 17 G C -0.250 174.637 174.900 -0.021 0.000 0.979 17 G CA 0.521 45.613 45.100 -0.014 0.000 0.663 17 G HN 0.390 nan 8.290 nan 0.000 0.533 18 L N 2.313 123.518 121.223 -0.031 0.000 2.380 18 L HA 0.340 4.680 4.340 0.000 0.000 0.273 18 L C -0.997 175.848 176.870 -0.041 0.000 1.138 18 L CA -1.766 53.042 54.840 -0.054 0.000 0.832 18 L CB 0.691 42.709 42.059 -0.068 0.000 1.124 18 L HN 0.032 nan 8.230 nan 0.000 0.454 19 P HA -0.034 nan 4.420 nan 0.000 0.271 19 P C 0.812 178.106 177.300 -0.010 0.000 1.218 19 P CA -0.231 62.859 63.100 -0.017 0.000 0.780 19 P CB 1.486 33.191 31.700 0.008 0.000 0.901 20 V N 2.746 122.716 119.914 0.092 0.000 2.439 20 V HA -0.267 3.853 4.120 0.000 0.000 0.253 20 V C 2.309 178.480 176.094 0.128 0.000 1.074 20 V CA 2.466 64.837 62.300 0.119 0.000 1.076 20 V CB -1.526 30.346 31.823 0.082 0.000 0.664 20 V HN 0.726 nan 8.190 nan 0.000 0.461 21 H N -1.203 117.879 119.070 0.020 0.000 2.563 21 H HA 0.059 4.615 4.556 0.000 0.000 0.272 21 H C 1.439 176.783 175.328 0.026 0.000 1.005 21 H CA 1.153 57.211 56.048 0.016 0.000 1.171 21 H CB -0.155 29.598 29.762 -0.015 0.000 1.351 21 H HN 0.521 nan 8.280 nan 0.000 0.602 22 L N -0.297 120.755 121.223 -0.285 0.000 3.086 22 L HA 0.190 4.530 4.340 0.000 0.000 0.274 22 L C 2.008 178.835 176.870 -0.073 0.000 1.184 22 L CA -0.077 54.631 54.840 -0.220 0.000 1.002 22 L CB 0.407 42.229 42.059 -0.394 0.000 1.383 22 L HN -0.018 nan 8.230 nan 0.000 0.582 23 K N 1.100 121.511 120.400 0.018 0.000 2.515 23 K HA -0.030 4.290 4.320 0.000 0.000 0.196 23 K C 1.807 178.370 176.600 -0.062 0.000 1.038 23 K CA 0.965 57.271 56.287 0.031 0.000 0.967 23 K CB 0.069 32.666 32.500 0.162 0.000 0.780 23 K HN 0.329 nan 8.250 nan 0.000 0.483 24 G N -0.318 108.543 108.800 0.102 0.000 2.551 24 G HA2 0.255 4.215 3.960 0.000 0.000 0.216 24 G HA3 0.255 4.215 3.960 0.000 0.000 0.216 24 G C 0.490 175.359 174.900 -0.051 0.000 1.137 24 G CA 0.378 45.495 45.100 0.028 0.000 0.798 24 G HN 0.549 nan 8.290 nan 0.000 0.536 25 G N -1.553 107.227 108.800 -0.034 0.000 2.298 25 G HA2 0.377 4.337 3.960 0.000 0.000 0.309 25 G HA3 0.377 4.337 3.960 0.000 0.000 0.309 25 G C 0.902 175.797 174.900 -0.009 0.000 1.279 25 G CA 0.335 45.413 45.100 -0.037 0.000 1.042 25 G HN 0.938 nan 8.290 nan 0.000 0.480 26 A N -1.085 121.731 122.820 -0.006 0.000 1.948 26 A HA 0.045 4.365 4.320 0.000 0.000 0.220 26 A C 2.531 180.131 177.584 0.027 0.000 1.177 26 A CA 3.397 55.438 52.037 0.008 0.000 0.636 26 A CB -1.168 17.835 19.000 0.004 0.000 0.815 26 A HN 1.471 nan 8.150 nan 0.000 0.449 27 T N 0.172 114.745 114.554 0.031 0.000 2.788 27 T HA -0.123 4.227 4.350 0.000 0.000 0.268 27 T C 1.464 176.204 174.700 0.067 0.000 1.044 27 T CA 1.523 63.651 62.100 0.046 0.000 1.139 27 T CB -0.437 68.459 68.868 0.046 0.000 0.867 27 T HN 0.510 nan 8.240 nan 0.000 0.454 28 D N 1.222 121.664 120.400 0.070 0.000 2.149 28 D HA -0.073 4.567 4.640 0.000 0.000 0.198 28 D C 2.168 178.544 176.300 0.127 0.000 0.990 28 D CA 0.766 54.823 54.000 0.095 0.000 0.839 28 D CB -0.459 40.382 40.800 0.069 0.000 0.948 28 D HN 0.382 nan 8.370 nan 0.000 0.460 29 N N 0.498 119.253 118.700 0.092 0.000 2.084 29 N HA -0.103 4.637 4.740 0.000 0.000 0.190 29 N C 2.153 177.765 175.510 0.170 0.000 1.030 29 N CA 0.762 53.892 53.050 0.134 0.000 0.849 29 N CB -0.090 38.441 38.487 0.074 0.000 1.012 29 N HN 0.241 nan 8.380 nan 0.000 0.423 30 I N 0.918 121.550 120.570 0.102 0.000 2.179 30 I HA -0.251 3.919 4.170 0.000 0.000 0.242 30 I C 2.378 178.538 176.117 0.072 0.000 1.088 30 I CA 0.736 62.080 61.300 0.073 0.000 1.357 30 I CB -0.243 37.786 38.000 0.047 0.000 1.051 30 I HN 0.061 nan 8.210 nan 0.000 0.409 31 L N 0.167 121.445 121.223 0.091 0.000 2.046 31 L HA -0.265 4.075 4.340 0.000 0.000 0.208 31 L C 2.503 179.432 176.870 0.098 0.000 1.077 31 L CA 1.859 56.749 54.840 0.083 0.000 0.747 31 L CB -0.926 41.189 42.059 0.093 0.000 0.896 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 Y N 0.308 120.643 120.300 0.058 0.000 2.145 32 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 32 Y C 2.660 178.591 175.900 0.053 0.000 1.145 32 Y CA 1.908 60.053 58.100 0.074 0.000 1.148 32 Y CB -0.313 38.216 38.460 0.115 0.000 0.981 32 Y HN 0.099 nan 8.280 nan 0.000 0.507 33 R N -0.490 119.882 120.500 -0.212 0.000 2.120 33 R HA -0.117 4.223 4.340 0.000 0.000 0.234 33 R C 2.234 178.416 176.300 -0.196 0.000 1.123 33 R CA 1.469 57.408 56.100 -0.268 0.000 0.975 33 R CB -0.533 29.741 30.300 -0.042 0.000 0.866 33 R HN 0.295 nan 8.270 nan 0.000 0.446 34 V N 0.275 120.125 119.914 -0.106 0.000 2.270 34 V HA -0.250 3.870 4.120 0.000 0.000 0.245 34 V C 2.070 178.108 176.094 -0.093 0.000 1.043 34 V CA 2.269 64.526 62.300 -0.072 0.000 1.014 34 V CB -0.544 31.262 31.823 -0.028 0.000 0.645 34 V HN 0.410 nan 8.190 nan 0.000 0.447 35 T N -0.122 114.371 114.554 -0.103 0.000 2.652 35 T HA -0.292 4.058 4.350 0.000 0.000 0.267 35 T C 1.897 176.518 174.700 -0.131 0.000 1.039 35 T CA 2.251 64.298 62.100 -0.088 0.000 1.153 35 T CB -0.373 68.466 68.868 -0.050 0.000 0.863 35 T HN 0.293 nan 8.240 nan 0.000 0.428 36 M N 1.254 120.694 119.600 -0.267 0.000 2.159 36 M HA -0.052 4.428 4.480 0.000 0.000 0.263 36 M C 2.210 178.419 176.300 -0.152 0.000 1.063 36 M CA 1.523 56.670 55.300 -0.255 0.000 1.110 36 M CB -1.051 31.248 32.600 -0.502 0.000 1.374 36 M HN 0.122 nan 8.290 nan 0.000 0.411 37 T N 0.491 114.957 114.554 -0.146 0.000 2.777 37 T HA -0.061 4.289 4.350 0.000 0.000 0.266 37 T C 1.785 176.454 174.700 -0.051 0.000 1.040 37 T CA 1.499 63.549 62.100 -0.083 0.000 1.141 37 T CB -0.302 68.521 68.868 -0.074 0.000 0.868 37 T HN 0.368 nan 8.240 nan 0.000 0.444 38 L N 0.326 121.520 121.223 -0.049 0.000 2.046 38 L HA -0.112 4.228 4.340 0.000 0.000 0.208 38 L C 2.881 179.747 176.870 -0.007 0.000 1.077 38 L CA 0.904 55.730 54.840 -0.023 0.000 0.747 38 L CB -0.651 41.395 42.059 -0.021 0.000 0.896 38 L HN 0.390 nan 8.230 nan 0.000 0.432 39 C N -0.183 119.106 119.300 -0.019 0.000 2.436 39 C HA -0.141 4.319 4.460 0.000 0.000 0.277 39 C C 2.741 177.736 174.990 0.009 0.000 1.241 39 C CA 0.519 59.535 59.018 -0.003 0.000 1.721 39 C CB -0.756 26.976 27.740 -0.014 0.000 2.043 39 C HN 0.418 nan 8.230 nan 0.000 0.472 40 L N 0.724 121.945 121.223 -0.003 0.000 2.056 40 L HA -0.009 4.331 4.340 0.000 0.000 0.207 40 L C 2.829 179.716 176.870 0.028 0.000 1.078 40 L CA 1.770 56.616 54.840 0.011 0.000 0.749 40 L CB -1.221 40.838 42.059 -0.001 0.000 0.901 40 L HN 0.510 nan 8.230 nan 0.000 0.433 41 G N -0.254 108.558 108.800 0.021 0.000 2.402 41 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 41 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 41 G C 1.603 176.556 174.900 0.089 0.000 1.162 41 G CA 0.684 45.805 45.100 0.035 0.000 0.777 41 G HN 0.472 nan 8.290 nan 0.000 0.539 42 G N 0.113 108.965 108.800 0.087 0.000 2.432 42 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 42 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 42 G C 1.810 176.795 174.900 0.142 0.000 1.135 42 G CA 1.702 46.889 45.100 0.146 0.000 0.767 42 G HN 0.386 nan 8.290 nan 0.000 0.550 43 T N 1.159 115.766 114.554 0.088 0.000 2.812 43 T HA 0.036 4.386 4.350 0.000 0.000 0.264 43 T C 2.414 177.168 174.700 0.090 0.000 1.042 43 T CA 0.589 62.730 62.100 0.068 0.000 1.140 43 T CB -0.141 68.755 68.868 0.046 0.000 0.870 43 T HN 0.136 nan 8.240 nan 0.000 0.445 44 L N -0.122 121.166 121.223 0.110 0.000 2.017 44 L HA -0.119 4.221 4.340 0.000 0.000 0.208 44 L C 2.432 179.429 176.870 0.212 0.000 1.073 44 L CA 1.540 56.458 54.840 0.129 0.000 0.745 44 L CB -0.565 41.557 42.059 0.104 0.000 0.894 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 Y N 1.053 121.402 120.300 0.082 0.000 2.207 45 Y HA -0.298 4.252 4.550 0.000 0.000 0.287 45 Y C 2.898 178.889 175.900 0.151 0.000 1.156 45 Y CA 1.309 59.488 58.100 0.131 0.000 1.182 45 Y CB -0.562 37.945 38.460 0.078 0.000 0.979 45 Y HN 0.310 nan 8.280 nan 0.000 0.521 46 S N -0.472 115.207 115.700 -0.034 0.000 2.402 46 S HA -0.165 4.305 4.470 0.000 0.000 0.229 46 S C 2.081 176.646 174.600 -0.059 0.000 1.021 46 S CA 1.326 59.438 58.200 -0.146 0.000 0.974 46 S CB -0.992 62.168 63.200 -0.067 0.000 0.800 46 S HN 0.498 nan 8.310 nan 0.000 0.484 47 L N -0.293 120.954 121.223 0.040 0.000 2.056 47 L HA -0.032 4.308 4.340 0.000 0.000 0.207 47 L C 2.675 179.614 176.870 0.115 0.000 1.078 47 L CA 1.734 56.617 54.840 0.071 0.000 0.749 47 L CB -0.727 41.390 42.059 0.097 0.000 0.901 47 L HN 0.346 nan 8.230 nan 0.000 0.433 48 Y N 0.228 120.558 120.300 0.050 0.000 2.145 48 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 48 Y C 2.613 178.568 175.900 0.093 0.000 1.145 48 Y CA 1.321 59.481 58.100 0.099 0.000 1.148 48 Y CB -0.760 37.795 38.460 0.158 0.000 0.981 48 Y HN 0.136 nan 8.280 nan 0.000 0.507 49 C N 0.651 119.786 119.300 -0.275 0.000 2.425 49 C HA -0.168 4.292 4.460 0.000 0.000 0.277 49 C C 2.903 177.836 174.990 -0.094 0.000 1.280 49 C CA 1.095 59.916 59.018 -0.328 0.000 1.744 49 C CB -1.568 25.938 27.740 -0.391 0.000 1.989 49 C HN 0.721 nan 8.230 nan 0.000 0.491 50 L N 1.353 122.543 121.223 -0.055 0.000 2.046 50 L HA -0.049 4.291 4.340 0.000 0.000 0.208 50 L C 2.474 179.367 176.870 0.038 0.000 1.077 50 L CA 2.400 57.240 54.840 -0.001 0.000 0.747 50 L CB -1.380 40.677 42.059 -0.004 0.000 0.896 50 L HN 0.433 nan 8.230 nan 0.000 0.432 51 G N -0.697 108.137 108.800 0.057 0.000 2.440 51 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 51 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 51 G C 1.299 176.314 174.900 0.191 0.000 1.154 51 G CA 0.769 45.950 45.100 0.135 0.000 0.767 51 G HN 0.645 nan 8.290 nan 0.000 0.552 52 W N 1.581 122.819 121.300 -0.103 0.000 2.355 52 W HA 0.095 4.755 4.660 0.000 0.000 0.309 52 W C 2.709 179.310 176.519 0.137 0.000 1.206 52 W CA 2.154 59.482 57.345 -0.028 0.000 1.284 52 W CB -0.038 29.257 29.460 -0.276 0.000 1.145 52 W HN 0.216 nan 8.180 nan 0.000 0.502 53 A N -0.695 122.322 122.820 0.328 0.000 2.119 53 A HA -0.072 4.248 4.320 0.000 0.000 0.217 53 A C 1.892 179.462 177.584 -0.024 0.000 1.153 53 A CA 1.608 53.758 52.037 0.189 0.000 0.692 53 A CB -0.882 18.255 19.000 0.229 0.000 0.799 53 A HN 0.222 nan 8.150 nan 0.000 0.458 54 S N -0.943 114.713 115.700 -0.073 0.000 2.447 54 S HA 0.125 4.595 4.470 0.000 0.000 0.233 54 S C 0.013 174.282 174.600 -0.551 0.000 1.006 54 S CA 0.524 58.544 58.200 -0.300 0.000 0.957 54 S CB -0.268 62.711 63.200 -0.368 0.000 0.773 54 S HN 0.473 nan 8.310 nan 0.000 0.507 55 F N 1.792 121.598 119.950 -0.239 0.000 2.492 55 F HA 0.446 4.973 4.527 0.000 0.000 0.327 55 F C -2.192 173.287 175.800 -0.536 0.000 1.079 55 F CA -2.647 55.145 58.000 -0.347 0.000 0.967 55 F CB 0.883 39.661 39.000 -0.369 0.000 1.169 55 F HN -0.134 nan 8.300 nan 0.000 0.472 56 P HA 0.145 nan 4.420 nan 0.000 0.275 56 P C -0.883 176.096 177.300 -0.535 0.000 1.228 56 P CA -0.139 62.787 63.100 -0.290 0.000 0.786 56 P CB 0.856 32.471 31.700 -0.140 0.000 0.927 57 H N 0.724 119.696 119.070 -0.163 0.000 2.467 57 H HA 0.179 4.735 4.556 0.000 0.000 0.275 57 H C 0.368 175.662 175.328 -0.057 0.000 1.131 57 H CA -0.560 55.407 56.048 -0.136 0.000 0.989 57 H CB 0.104 29.755 29.762 -0.185 0.000 1.696 57 H HN 0.258 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.391 120.400 -0.015 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 58 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543