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 1ocr_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 0.573 120.910 120.200 0.228 0.000 2.340 2 E HA 0.363 4.713 4.350 0.000 0.000 0.273 2 E C -1.566 175.100 176.600 0.110 0.000 0.891 2 E CA -0.935 55.535 56.400 0.118 0.000 0.757 2 E CB 2.656 32.393 29.700 0.060 0.000 1.231 2 E HN 0.335 nan 8.360 nan 0.000 0.439 3 N N 2.400 121.145 118.700 0.075 0.000 2.415 3 N HA -0.001 4.739 4.740 0.000 0.000 0.250 3 N C 0.072 175.615 175.510 0.054 0.000 1.127 3 N CA -0.174 52.914 53.050 0.063 0.000 0.945 3 N CB 0.283 38.797 38.487 0.045 0.000 1.196 3 N HN 0.548 nan 8.380 nan 0.000 0.499 4 R N 2.898 123.435 120.500 0.061 0.000 2.633 4 R HA 0.157 4.497 4.340 0.000 0.000 0.348 4 R C 0.037 176.373 176.300 0.059 0.000 1.100 4 R CA -0.253 55.879 56.100 0.053 0.000 1.068 4 R CB -0.583 29.748 30.300 0.051 0.000 1.351 4 R HN 0.182 nan 8.270 nan 0.000 0.575 5 V N 1.304 121.251 119.914 0.056 0.000 2.307 5 V HA -0.207 3.913 4.120 0.000 0.000 0.245 5 V C 2.676 178.806 176.094 0.060 0.000 1.045 5 V CA 2.259 64.594 62.300 0.057 0.000 1.024 5 V CB -0.517 31.331 31.823 0.042 0.000 0.651 5 V HN 0.555 nan 8.190 nan 0.000 0.449 6 A N -0.447 122.401 122.820 0.047 0.000 1.948 6 A HA -0.321 3.999 4.320 0.000 0.000 0.220 6 A C 2.289 179.901 177.584 0.047 0.000 1.177 6 A CA 2.248 54.310 52.037 0.043 0.000 0.636 6 A CB -0.543 18.476 19.000 0.031 0.000 0.815 6 A HN 0.658 nan 8.150 nan 0.000 0.449 7 E N -0.379 119.848 120.200 0.045 0.000 2.106 7 E HA -0.214 4.136 4.350 0.000 0.000 0.192 7 E C 1.865 178.498 176.600 0.056 0.000 0.984 7 E CA 1.431 57.853 56.400 0.038 0.000 0.806 7 E CB -0.066 29.652 29.700 0.030 0.000 0.750 7 E HN 0.574 nan 8.360 nan 0.000 0.458 8 K N 0.155 120.616 120.400 0.103 0.000 2.217 8 K HA -0.073 4.247 4.320 0.000 0.000 0.202 8 K C 2.241 179.012 176.600 0.285 0.000 1.051 8 K CA 0.963 57.373 56.287 0.204 0.000 0.952 8 K CB 0.102 32.755 32.500 0.255 0.000 0.736 8 K HN 0.156 nan 8.250 nan 0.000 0.453 9 Q N 0.368 120.271 119.800 0.171 0.000 2.050 9 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 9 Q C 1.802 177.876 176.000 0.124 0.000 0.980 9 Q CA 1.155 57.048 55.803 0.150 0.000 0.840 9 Q CB 0.030 28.817 28.738 0.082 0.000 0.898 9 Q HN 0.083 nan 8.270 nan 0.000 0.424 10 K N 0.954 121.395 120.400 0.067 0.000 2.026 10 K HA -0.127 4.193 4.320 0.000 0.000 0.208 10 K C 2.106 178.695 176.600 -0.019 0.000 1.048 10 K CA 0.784 57.085 56.287 0.023 0.000 0.929 10 K CB -0.556 31.947 32.500 0.005 0.000 0.713 10 K HN 0.261 nan 8.250 nan 0.000 0.439 11 L N 0.016 121.196 121.223 -0.073 0.000 2.042 11 L HA -0.179 4.161 4.340 0.000 0.000 0.210 11 L C 1.990 178.647 176.870 -0.355 0.000 1.076 11 L CA 1.537 56.224 54.840 -0.255 0.000 0.749 11 L CB -0.170 41.645 42.059 -0.406 0.000 0.893 11 L HN 0.023 nan 8.230 nan 0.000 0.432 12 F N -0.505 119.442 119.950 -0.004 0.000 2.615 12 F HA -0.030 4.497 4.527 0.000 0.000 0.297 12 F C 2.421 178.217 175.800 -0.007 0.000 1.124 12 F CA 0.600 58.596 58.000 -0.006 0.000 1.451 12 F CB -0.108 38.890 39.000 -0.002 0.000 1.103 12 F HN 0.149 nan 8.300 nan 0.000 0.569 13 Q N -0.100 119.771 119.800 0.117 0.000 2.392 13 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 13 Q C 0.452 176.467 176.000 0.027 0.000 0.917 13 Q CA -0.093 55.753 55.803 0.071 0.000 0.939 13 Q CB 0.195 28.968 28.738 0.060 0.000 1.063 13 Q HN 0.323 nan 8.270 nan 0.000 0.516 14 E N 2.031 122.228 120.200 -0.004 0.000 2.493 14 E HA -0.121 4.229 4.350 0.000 0.000 0.255 14 E C -0.417 176.173 176.600 -0.017 0.000 0.999 14 E CA -0.140 56.245 56.400 -0.025 0.000 0.934 14 E CB 0.379 30.043 29.700 -0.061 0.000 0.940 14 E HN 0.031 nan 8.360 nan 0.000 0.473 15 D N 4.069 124.463 120.400 -0.011 0.000 2.826 15 D HA -0.069 4.571 4.640 0.000 0.000 0.229 15 D C 0.216 176.507 176.300 -0.015 0.000 1.091 15 D CA 0.111 54.106 54.000 -0.008 0.000 1.061 15 D CB -0.416 40.381 40.800 -0.005 0.000 1.155 15 D HN 0.430 nan 8.370 nan 0.000 0.450 16 N N -0.652 118.035 118.700 -0.023 0.000 2.314 16 N HA 0.057 4.797 4.740 0.000 0.000 0.200 16 N C 1.392 176.886 175.510 -0.026 0.000 1.135 16 N CA 0.314 53.346 53.050 -0.029 0.000 0.835 16 N CB 0.268 38.728 38.487 -0.044 0.000 0.989 16 N HN 0.124 nan 8.380 nan 0.000 0.478 17 G N -0.203 108.587 108.800 -0.018 0.000 2.186 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.266 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.266 17 G C -0.294 174.589 174.900 -0.027 0.000 0.982 17 G CA 0.520 45.609 45.100 -0.017 0.000 0.670 17 G HN 0.397 nan 8.290 nan 0.000 0.533 18 L N 1.979 123.180 121.223 -0.037 0.000 2.312 18 L HA 0.413 4.753 4.340 0.000 0.000 0.281 18 L C -1.221 175.613 176.870 -0.060 0.000 1.070 18 L CA -2.073 52.728 54.840 -0.065 0.000 0.805 18 L CB 1.165 43.177 42.059 -0.077 0.000 1.174 18 L HN -0.012 nan 8.230 nan 0.000 0.434 19 P HA -0.023 nan 4.420 nan 0.000 0.274 19 P C 0.823 178.083 177.300 -0.067 0.000 1.231 19 P CA -0.242 62.822 63.100 -0.060 0.000 0.790 19 P CB 1.622 33.292 31.700 -0.049 0.000 0.951 20 V N 2.637 122.575 119.914 0.039 0.000 2.439 20 V HA -0.268 3.852 4.120 0.000 0.000 0.253 20 V C 2.335 178.477 176.094 0.079 0.000 1.074 20 V CA 2.487 64.834 62.300 0.079 0.000 1.076 20 V CB -1.579 30.282 31.823 0.062 0.000 0.664 20 V HN 0.731 nan 8.190 nan 0.000 0.461 21 H N -1.286 117.778 119.070 -0.010 0.000 2.563 21 H HA 0.048 4.604 4.556 0.000 0.000 0.272 21 H C 1.493 176.812 175.328 -0.015 0.000 1.005 21 H CA 1.293 57.326 56.048 -0.024 0.000 1.171 21 H CB -0.106 29.606 29.762 -0.082 0.000 1.351 21 H HN 0.522 nan 8.280 nan 0.000 0.602 22 L N -0.448 120.579 121.223 -0.327 0.000 2.948 22 L HA 0.157 4.497 4.340 0.000 0.000 0.259 22 L C 2.221 179.040 176.870 -0.084 0.000 1.136 22 L CA -0.064 54.636 54.840 -0.234 0.000 0.959 22 L CB 0.233 42.061 42.059 -0.385 0.000 1.370 22 L HN -0.016 nan 8.230 nan 0.000 0.552 23 K N 1.331 121.714 120.400 -0.028 0.000 2.362 23 K HA -0.123 4.197 4.320 0.000 0.000 0.202 23 K C 1.791 178.357 176.600 -0.057 0.000 1.045 23 K CA 1.315 57.606 56.287 0.007 0.000 0.936 23 K CB -0.075 32.503 32.500 0.130 0.000 0.747 23 K HN 0.354 nan 8.250 nan 0.000 0.467 24 G N -0.686 108.171 108.800 0.095 0.000 2.712 24 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 24 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 24 G C 0.467 175.337 174.900 -0.050 0.000 1.142 24 G CA 0.366 45.488 45.100 0.037 0.000 0.789 24 G HN 0.578 nan 8.290 nan 0.000 0.535 25 G N -1.616 107.162 108.800 -0.037 0.000 2.302 25 G HA2 0.397 4.357 3.960 0.000 0.000 0.276 25 G HA3 0.397 4.357 3.960 0.000 0.000 0.276 25 G C 0.733 175.629 174.900 -0.006 0.000 1.316 25 G CA 0.185 45.265 45.100 -0.035 0.000 0.988 25 G HN 0.840 nan 8.290 nan 0.000 0.479 26 A N -1.010 121.810 122.820 0.000 0.000 2.016 26 A HA 0.254 4.574 4.320 0.000 0.000 0.217 26 A C 2.464 180.069 177.584 0.034 0.000 1.162 26 A CA 2.965 55.010 52.037 0.014 0.000 0.662 26 A CB -0.965 18.040 19.000 0.008 0.000 0.812 26 A HN 1.705 nan 8.150 nan 0.000 0.450 27 T N -0.792 113.785 114.554 0.038 0.000 2.857 27 T HA -0.113 4.237 4.350 0.000 0.000 0.266 27 T C 1.305 176.051 174.700 0.076 0.000 1.048 27 T CA 1.258 63.389 62.100 0.052 0.000 1.139 27 T CB -0.446 68.452 68.868 0.049 0.000 0.874 27 T HN 0.352 nan 8.240 nan 0.000 0.455 28 D N 1.406 121.855 120.400 0.082 0.000 2.133 28 D HA -0.135 4.505 4.640 0.000 0.000 0.195 28 D C 2.118 178.511 176.300 0.154 0.000 0.997 28 D CA 0.810 54.876 54.000 0.110 0.000 0.840 28 D CB -0.551 40.298 40.800 0.082 0.000 0.947 28 D HN 0.382 nan 8.370 nan 0.000 0.452 29 N N 0.513 119.287 118.700 0.124 0.000 2.120 29 N HA -0.128 4.612 4.740 0.000 0.000 0.188 29 N C 2.094 177.708 175.510 0.172 0.000 1.024 29 N CA 1.151 54.306 53.050 0.175 0.000 0.852 29 N CB 0.153 38.703 38.487 0.106 0.000 1.003 29 N HN 0.290 nan 8.380 nan 0.000 0.424 30 I N -0.608 120.024 120.570 0.104 0.000 2.252 30 I HA -0.142 4.028 4.170 0.000 0.000 0.245 30 I C 2.230 178.389 176.117 0.070 0.000 1.102 30 I CA 1.072 62.413 61.300 0.069 0.000 1.385 30 I CB -0.532 37.494 38.000 0.043 0.000 1.064 30 I HN 0.022 nan 8.210 nan 0.000 0.414 31 L N -0.490 120.793 121.223 0.100 0.000 1.989 31 L HA -0.229 4.111 4.340 0.000 0.000 0.211 31 L C 2.768 179.713 176.870 0.125 0.000 1.071 31 L CA 2.036 56.936 54.840 0.100 0.000 0.749 31 L CB -0.881 41.248 42.059 0.116 0.000 0.890 31 L HN 0.405 nan 8.230 nan 0.000 0.431 32 Y N 1.165 121.506 120.300 0.068 0.000 2.081 32 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 32 Y C 2.727 178.660 175.900 0.056 0.000 1.163 32 Y CA 1.702 59.850 58.100 0.081 0.000 1.135 32 Y CB -0.458 38.084 38.460 0.136 0.000 0.970 32 Y HN 0.014 nan 8.280 nan 0.000 0.498 33 R N -0.726 119.631 120.500 -0.239 0.000 2.120 33 R HA -0.109 4.231 4.340 0.000 0.000 0.234 33 R C 2.236 178.429 176.300 -0.178 0.000 1.123 33 R CA 1.383 57.302 56.100 -0.301 0.000 0.975 33 R CB -0.494 29.732 30.300 -0.123 0.000 0.866 33 R HN 0.307 nan 8.270 nan 0.000 0.446 34 V N 0.291 120.154 119.914 -0.086 0.000 2.323 34 V HA -0.212 3.908 4.120 0.000 0.000 0.244 34 V C 2.102 178.163 176.094 -0.056 0.000 1.041 34 V CA 2.097 64.367 62.300 -0.050 0.000 1.025 34 V CB -0.434 31.383 31.823 -0.011 0.000 0.656 34 V HN 0.381 nan 8.190 nan 0.000 0.451 35 T N -0.087 114.436 114.554 -0.051 0.000 2.674 35 T HA -0.201 4.149 4.350 0.000 0.000 0.265 35 T C 1.978 176.639 174.700 -0.065 0.000 1.039 35 T CA 1.576 63.658 62.100 -0.030 0.000 1.150 35 T CB -0.301 68.579 68.868 0.019 0.000 0.864 35 T HN 0.169 nan 8.240 nan 0.000 0.427 36 M N 1.205 120.710 119.600 -0.159 0.000 2.149 36 M HA -0.083 4.397 4.480 0.000 0.000 0.261 36 M C 2.494 178.733 176.300 -0.101 0.000 1.064 36 M CA 1.442 56.646 55.300 -0.159 0.000 1.102 36 M CB -1.580 30.823 32.600 -0.328 0.000 1.369 36 M HN 0.275 nan 8.290 nan 0.000 0.408 37 T N 1.410 115.902 114.554 -0.104 0.000 2.701 37 T HA -0.071 4.279 4.350 0.000 0.000 0.263 37 T C 2.028 176.709 174.700 -0.031 0.000 1.040 37 T CA 1.045 63.108 62.100 -0.063 0.000 1.147 37 T CB -0.292 68.539 68.868 -0.061 0.000 0.865 37 T HN 0.302 nan 8.240 nan 0.000 0.426 38 L N 0.500 121.709 121.223 -0.024 0.000 2.042 38 L HA -0.151 4.189 4.340 0.000 0.000 0.210 38 L C 2.952 179.830 176.870 0.014 0.000 1.076 38 L CA 1.039 55.878 54.840 -0.001 0.000 0.749 38 L CB -0.760 41.301 42.059 0.003 0.000 0.893 38 L HN 0.410 nan 8.230 nan 0.000 0.432 39 C N -0.135 119.168 119.300 0.005 0.000 2.413 39 C HA -0.168 4.292 4.460 0.000 0.000 0.277 39 C C 2.751 177.755 174.990 0.024 0.000 1.228 39 C CA 0.597 59.625 59.018 0.017 0.000 1.731 39 C CB -0.862 26.884 27.740 0.009 0.000 2.042 39 C HN 0.425 nan 8.230 nan 0.000 0.468 40 L N 0.824 122.054 121.223 0.012 0.000 2.027 40 L HA -0.021 4.319 4.340 0.000 0.000 0.206 40 L C 2.871 179.762 176.870 0.036 0.000 1.074 40 L CA 1.801 56.653 54.840 0.020 0.000 0.745 40 L CB -1.398 40.664 42.059 0.004 0.000 0.898 40 L HN 0.511 nan 8.230 nan 0.000 0.433 41 G N 0.004 108.822 108.800 0.029 0.000 2.446 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 41 G C 1.597 176.555 174.900 0.097 0.000 1.168 41 G CA 0.806 45.931 45.100 0.043 0.000 0.771 41 G HN 0.482 nan 8.290 nan 0.000 0.551 42 G N -0.023 108.837 108.800 0.100 0.000 2.422 42 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 42 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 42 G C 1.843 176.834 174.900 0.152 0.000 1.146 42 G CA 1.731 46.927 45.100 0.160 0.000 0.769 42 G HN 0.393 nan 8.290 nan 0.000 0.547 43 T N 1.360 115.971 114.554 0.096 0.000 2.746 43 T HA -0.027 4.323 4.350 0.000 0.000 0.267 43 T C 2.409 177.167 174.700 0.097 0.000 1.039 43 T CA 0.827 62.972 62.100 0.075 0.000 1.142 43 T CB -0.178 68.720 68.868 0.051 0.000 0.866 43 T HN 0.153 nan 8.240 nan 0.000 0.444 44 L N -0.308 120.986 121.223 0.117 0.000 2.046 44 L HA -0.101 4.239 4.340 0.000 0.000 0.208 44 L C 2.437 179.445 176.870 0.231 0.000 1.077 44 L CA 1.454 56.377 54.840 0.138 0.000 0.747 44 L CB -0.623 41.501 42.059 0.108 0.000 0.896 44 L HN 0.244 nan 8.230 nan 0.000 0.432 45 Y N 1.391 121.747 120.300 0.094 0.000 2.128 45 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 45 Y C 2.994 179.008 175.900 0.190 0.000 1.154 45 Y CA 1.389 59.578 58.100 0.148 0.000 1.149 45 Y CB -0.712 37.812 38.460 0.107 0.000 0.976 45 Y HN 0.310 nan 8.280 nan 0.000 0.505 46 S N -0.450 115.236 115.700 -0.022 0.000 2.382 46 S HA -0.176 4.294 4.470 0.000 0.000 0.228 46 S C 2.032 176.600 174.600 -0.054 0.000 1.027 46 S CA 1.323 59.440 58.200 -0.140 0.000 0.991 46 S CB -0.995 62.164 63.200 -0.069 0.000 0.823 46 S HN 0.305 nan 8.310 nan 0.000 0.469 47 L N 0.738 121.986 121.223 0.042 0.000 2.079 47 L HA 0.015 4.355 4.340 0.000 0.000 0.210 47 L C 2.400 179.332 176.870 0.103 0.000 1.081 47 L CA 1.584 56.463 54.840 0.065 0.000 0.752 47 L CB -1.602 40.513 42.059 0.093 0.000 0.896 47 L HN 0.524 nan 8.230 nan 0.000 0.433 48 Y N -0.662 119.671 120.300 0.054 0.000 2.145 48 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 48 Y C 2.679 178.648 175.900 0.116 0.000 1.145 48 Y CA 1.637 59.798 58.100 0.101 0.000 1.148 48 Y CB -0.864 37.693 38.460 0.162 0.000 0.981 48 Y HN 0.192 nan 8.280 nan 0.000 0.507 49 C N 0.972 120.133 119.300 -0.231 0.000 2.413 49 C HA -0.199 4.261 4.460 0.000 0.000 0.276 49 C C 2.884 177.749 174.990 -0.208 0.000 1.248 49 C CA 1.115 59.985 59.018 -0.247 0.000 1.742 49 C CB -1.655 25.931 27.740 -0.258 0.000 2.017 49 C HN 0.737 nan 8.230 nan 0.000 0.481 50 L N 1.638 122.776 121.223 -0.142 0.000 2.013 50 L HA -0.104 4.236 4.340 0.000 0.000 0.212 50 L C 2.403 179.243 176.870 -0.049 0.000 1.073 50 L CA 2.692 57.471 54.840 -0.102 0.000 0.753 50 L CB -1.614 40.411 42.059 -0.056 0.000 0.890 50 L HN 0.432 nan 8.230 nan 0.000 0.432 51 G N -0.459 108.346 108.800 0.008 0.000 2.459 51 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 51 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 51 G C 1.255 176.301 174.900 0.243 0.000 1.183 51 G CA 0.795 45.985 45.100 0.150 0.000 0.776 51 G HN 0.669 nan 8.290 nan 0.000 0.552 52 W N 2.219 123.397 121.300 -0.205 0.000 2.317 52 W HA -0.031 4.629 4.660 0.000 0.000 0.318 52 W C 2.528 179.020 176.519 -0.045 0.000 1.227 52 W CA 2.193 59.365 57.345 -0.288 0.000 1.269 52 W CB -0.790 28.311 29.460 -0.599 0.000 1.155 52 W HN 0.279 nan 8.180 nan 0.000 0.484 53 A N 0.070 122.721 122.820 -0.282 0.000 2.067 53 A HA -0.126 4.194 4.320 0.000 0.000 0.219 53 A C 2.078 179.602 177.584 -0.100 0.000 1.158 53 A CA 1.933 53.753 52.037 -0.361 0.000 0.661 53 A CB -1.092 17.642 19.000 -0.442 0.000 0.801 53 A HN 0.298 nan 8.150 nan 0.000 0.452 54 S N -0.877 114.813 115.700 -0.017 0.000 2.399 54 S HA 0.027 4.497 4.470 0.000 0.000 0.231 54 S C 0.123 174.544 174.600 -0.299 0.000 1.022 54 S CA 0.649 58.750 58.200 -0.165 0.000 0.983 54 S CB -0.313 62.755 63.200 -0.220 0.000 0.803 54 S HN 0.472 nan 8.310 nan 0.000 0.480 55 F N 1.763 121.785 119.950 0.120 0.000 2.458 55 F HA 0.388 4.915 4.527 0.000 0.000 0.330 55 F C -2.296 173.559 175.800 0.092 0.000 1.082 55 F CA -2.955 55.110 58.000 0.108 0.000 0.995 55 F CB 0.451 39.547 39.000 0.159 0.000 1.170 55 F HN -0.175 nan 8.300 nan 0.000 0.478 56 P HA -0.008 nan 4.420 nan 0.000 0.264 56 P C -0.959 176.303 177.300 -0.063 0.000 1.236 56 P CA 0.293 63.412 63.100 0.031 0.000 0.811 56 P CB -0.194 31.507 31.700 0.001 0.000 0.840 57 H N 4.495 123.651 119.070 0.143 0.000 2.486 57 H HA 0.287 4.843 4.556 0.000 0.000 0.239 57 H C 0.694 176.117 175.328 0.159 0.000 1.480 57 H CA -0.120 56.054 56.048 0.210 0.000 1.324 57 H CB 0.453 30.469 29.762 0.424 0.000 1.486 57 H HN 0.377 nan 8.280 nan 0.000 0.544 58 K N 0.000 120.478 120.400 0.130 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.345 56.287 0.097 0.000 0.838 58 K CB 0.000 32.545 32.500 0.075 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543