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 2eil_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 0.472 120.771 120.200 0.165 0.000 2.277 2 E HA 0.284 4.634 4.350 0.000 0.000 0.266 2 E C -1.228 175.435 176.600 0.105 0.000 0.901 2 E CA -1.240 55.219 56.400 0.098 0.000 0.782 2 E CB 2.242 31.967 29.700 0.042 0.000 1.228 2 E HN 0.392 nan 8.360 nan 0.000 0.424 3 N N 2.073 120.819 118.700 0.076 0.000 2.405 3 N HA 0.017 4.757 4.740 0.000 0.000 0.260 3 N C -0.280 175.263 175.510 0.056 0.000 1.152 3 N CA 0.201 53.291 53.050 0.067 0.000 0.948 3 N CB 0.360 38.877 38.487 0.049 0.000 1.111 3 N HN 0.319 nan 8.380 nan 0.000 0.485 4 R N 3.173 123.712 120.500 0.064 0.000 2.577 4 R HA 0.148 4.488 4.340 0.000 0.000 0.344 4 R C 1.196 177.533 176.300 0.060 0.000 1.037 4 R CA -0.196 55.937 56.100 0.054 0.000 1.102 4 R CB -0.464 29.868 30.300 0.053 0.000 1.313 4 R HN 0.326 nan 8.270 nan 0.000 0.561 5 V N 1.053 121.003 119.914 0.060 0.000 2.392 5 V HA -0.254 3.866 4.120 0.000 0.000 0.249 5 V C 2.534 178.667 176.094 0.064 0.000 1.059 5 V CA 2.241 64.580 62.300 0.064 0.000 1.051 5 V CB -0.632 31.221 31.823 0.049 0.000 0.658 5 V HN 0.319 nan 8.190 nan 0.000 0.455 6 A N -0.008 122.841 122.820 0.048 0.000 1.908 6 A HA -0.282 4.038 4.320 0.000 0.000 0.218 6 A C 2.173 179.782 177.584 0.041 0.000 1.181 6 A CA 2.110 54.171 52.037 0.041 0.000 0.627 6 A CB -0.461 18.557 19.000 0.029 0.000 0.818 6 A HN 0.674 nan 8.150 nan 0.000 0.445 7 E N -0.401 119.822 120.200 0.039 0.000 2.047 7 E HA -0.174 4.176 4.350 0.000 0.000 0.191 7 E C 1.908 178.530 176.600 0.037 0.000 0.987 7 E CA 1.094 57.509 56.400 0.026 0.000 0.799 7 E CB -0.154 29.557 29.700 0.020 0.000 0.752 7 E HN 0.299 nan 8.360 nan 0.000 0.449 8 K N 1.132 121.585 120.400 0.088 0.000 2.147 8 K HA -0.122 4.198 4.320 0.000 0.000 0.205 8 K C 2.074 178.829 176.600 0.258 0.000 1.049 8 K CA 1.112 57.511 56.287 0.187 0.000 0.936 8 K CB -0.249 32.395 32.500 0.240 0.000 0.722 8 K HN 0.257 nan 8.250 nan 0.000 0.446 9 Q N 0.381 120.277 119.800 0.160 0.000 2.079 9 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 9 Q C 2.182 178.244 176.000 0.103 0.000 0.974 9 Q CA 1.396 57.285 55.803 0.142 0.000 0.840 9 Q CB -0.104 28.684 28.738 0.083 0.000 0.898 9 Q HN 0.263 nan 8.270 nan 0.000 0.430 10 K N 0.770 121.200 120.400 0.050 0.000 2.026 10 K HA -0.189 4.131 4.320 0.000 0.000 0.208 10 K C 2.093 178.672 176.600 -0.035 0.000 1.048 10 K CA 0.984 57.276 56.287 0.009 0.000 0.929 10 K CB -0.124 32.373 32.500 -0.005 0.000 0.713 10 K HN 0.113 nan 8.250 nan 0.000 0.439 11 L N 0.487 121.652 121.223 -0.096 0.000 2.046 11 L HA -0.074 4.266 4.340 0.000 0.000 0.208 11 L C 1.666 178.317 176.870 -0.365 0.000 1.077 11 L CA 1.740 56.416 54.840 -0.274 0.000 0.747 11 L CB -0.446 41.354 42.059 -0.431 0.000 0.896 11 L HN 0.169 nan 8.230 nan 0.000 0.432 12 F N -0.859 119.090 119.950 -0.003 0.000 2.780 12 F HA 0.053 4.580 4.527 0.000 0.000 0.299 12 F C 2.155 177.952 175.800 -0.004 0.000 1.146 12 F CA 0.440 58.437 58.000 -0.004 0.000 1.428 12 F CB -0.051 38.949 39.000 0.001 0.000 1.115 12 F HN 0.222 nan 8.300 nan 0.000 0.583 13 Q N -0.157 119.709 119.800 0.110 0.000 2.281 13 Q HA 0.019 4.359 4.340 0.000 0.000 0.215 13 Q C 0.353 176.368 176.000 0.026 0.000 0.867 13 Q CA -0.139 55.706 55.803 0.070 0.000 0.940 13 Q CB 0.349 29.124 28.738 0.061 0.000 1.111 13 Q HN 0.323 nan 8.270 nan 0.000 0.513 14 E N 2.264 122.461 120.200 -0.006 0.000 2.493 14 E HA -0.106 4.244 4.350 0.000 0.000 0.255 14 E C -0.725 175.866 176.600 -0.015 0.000 0.999 14 E CA -0.105 56.280 56.400 -0.025 0.000 0.934 14 E CB 0.381 30.044 29.700 -0.062 0.000 0.940 14 E HN -0.019 nan 8.360 nan 0.000 0.473 15 D N 3.922 124.316 120.400 -0.010 0.000 2.541 15 D HA -0.026 4.614 4.640 0.000 0.000 0.231 15 D C 0.105 176.398 176.300 -0.013 0.000 1.163 15 D CA -0.027 53.969 54.000 -0.006 0.000 1.077 15 D CB -0.191 40.607 40.800 -0.003 0.000 1.110 15 D HN 0.437 nan 8.370 nan 0.000 0.499 16 N N 1.645 120.334 118.700 -0.018 0.000 2.187 16 N HA 0.133 4.873 4.740 0.000 0.000 0.212 16 N C 1.387 176.885 175.510 -0.020 0.000 1.152 16 N CA 0.087 53.123 53.050 -0.023 0.000 0.872 16 N CB 0.379 38.845 38.487 -0.035 0.000 1.025 16 N HN 0.249 nan 8.380 nan 0.000 0.514 17 G N 0.314 109.107 108.800 -0.013 0.000 2.166 17 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 17 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 17 G C -0.343 174.545 174.900 -0.019 0.000 0.986 17 G CA 0.451 45.544 45.100 -0.011 0.000 0.683 17 G HN 0.383 nan 8.290 nan 0.000 0.527 18 L N 2.038 123.245 121.223 -0.027 0.000 2.349 18 L HA 0.382 4.722 4.340 0.000 0.000 0.275 18 L C -1.086 175.760 176.870 -0.041 0.000 1.115 18 L CA -1.965 52.844 54.840 -0.052 0.000 0.820 18 L CB 0.940 42.961 42.059 -0.063 0.000 1.135 18 L HN 0.005 nan 8.230 nan 0.000 0.445 19 P HA -0.043 nan 4.420 nan 0.000 0.271 19 P C 0.822 178.108 177.300 -0.025 0.000 1.218 19 P CA -0.166 62.917 63.100 -0.028 0.000 0.780 19 P CB 1.459 33.147 31.700 -0.020 0.000 0.901 20 V N 2.944 122.901 119.914 0.072 0.000 2.439 20 V HA -0.265 3.855 4.120 0.000 0.000 0.253 20 V C 2.290 178.443 176.094 0.098 0.000 1.074 20 V CA 2.460 64.814 62.300 0.091 0.000 1.076 20 V CB -1.531 30.327 31.823 0.057 0.000 0.664 20 V HN 0.732 nan 8.190 nan 0.000 0.461 21 H N -1.253 117.818 119.070 0.001 0.000 2.556 21 H HA 0.075 4.631 4.556 0.000 0.000 0.268 21 H C 1.384 176.715 175.328 0.004 0.000 0.996 21 H CA 1.096 57.141 56.048 -0.005 0.000 1.157 21 H CB -0.109 29.630 29.762 -0.038 0.000 1.355 21 H HN 0.525 nan 8.280 nan 0.000 0.597 22 L N -0.286 120.758 121.223 -0.298 0.000 3.217 22 L HA 0.180 4.520 4.340 0.000 0.000 0.288 22 L C 1.968 178.794 176.870 -0.074 0.000 1.202 22 L CA -0.069 54.634 54.840 -0.229 0.000 1.027 22 L CB 0.402 42.222 42.059 -0.399 0.000 1.427 22 L HN -0.018 nan 8.230 nan 0.000 0.600 23 K N 1.233 121.642 120.400 0.015 0.000 2.515 23 K HA -0.032 4.288 4.320 0.000 0.000 0.196 23 K C 1.795 178.400 176.600 0.009 0.000 1.038 23 K CA 1.055 57.377 56.287 0.058 0.000 0.967 23 K CB 0.059 32.677 32.500 0.196 0.000 0.780 23 K HN 0.312 nan 8.250 nan 0.000 0.483 24 G N -0.453 108.430 108.800 0.137 0.000 2.494 24 G HA2 0.272 4.232 3.960 0.000 0.000 0.216 24 G HA3 0.272 4.232 3.960 0.000 0.000 0.216 24 G C 0.465 175.339 174.900 -0.043 0.000 1.140 24 G CA 0.357 45.493 45.100 0.061 0.000 0.801 24 G HN 0.552 nan 8.290 nan 0.000 0.536 25 G N -1.864 106.922 108.800 -0.024 0.000 2.340 25 G HA2 0.428 4.388 3.960 0.000 0.000 0.282 25 G HA3 0.428 4.388 3.960 0.000 0.000 0.282 25 G C 0.719 175.615 174.900 -0.007 0.000 1.312 25 G CA 0.170 45.251 45.100 -0.031 0.000 0.942 25 G HN 0.851 nan 8.290 nan 0.000 0.495 26 A N -0.982 121.836 122.820 -0.004 0.000 2.070 26 A HA 0.174 4.494 4.320 0.000 0.000 0.220 26 A C 2.430 180.032 177.584 0.029 0.000 1.159 26 A CA 2.988 55.031 52.037 0.010 0.000 0.656 26 A CB -0.877 18.126 19.000 0.006 0.000 0.800 26 A HN 1.212 nan 8.150 nan 0.000 0.453 27 T N 0.393 114.966 114.554 0.032 0.000 2.746 27 T HA -0.122 4.228 4.350 0.000 0.000 0.267 27 T C 1.465 176.206 174.700 0.068 0.000 1.039 27 T CA 1.536 63.664 62.100 0.047 0.000 1.142 27 T CB -0.404 68.492 68.868 0.047 0.000 0.866 27 T HN 0.502 nan 8.240 nan 0.000 0.444 28 D N 1.317 121.759 120.400 0.071 0.000 2.133 28 D HA -0.095 4.545 4.640 0.000 0.000 0.195 28 D C 2.159 178.536 176.300 0.128 0.000 0.997 28 D CA 0.844 54.901 54.000 0.093 0.000 0.840 28 D CB -0.517 40.319 40.800 0.061 0.000 0.947 28 D HN 0.382 nan 8.370 nan 0.000 0.452 29 N N 0.450 119.207 118.700 0.095 0.000 2.069 29 N HA -0.120 4.620 4.740 0.000 0.000 0.191 29 N C 2.154 177.772 175.510 0.181 0.000 1.031 29 N CA 0.799 53.934 53.050 0.142 0.000 0.852 29 N CB -0.114 38.421 38.487 0.080 0.000 1.018 29 N HN 0.248 nan 8.380 nan 0.000 0.423 30 I N 0.904 121.540 120.570 0.109 0.000 2.142 30 I HA -0.260 3.910 4.170 0.000 0.000 0.240 30 I C 2.391 178.554 176.117 0.077 0.000 1.078 30 I CA 0.793 62.139 61.300 0.077 0.000 1.343 30 I CB -0.287 37.743 38.000 0.050 0.000 1.046 30 I HN 0.066 nan 8.210 nan 0.000 0.405 31 L N 0.212 121.492 121.223 0.094 0.000 2.042 31 L HA -0.274 4.066 4.340 0.000 0.000 0.210 31 L C 2.506 179.440 176.870 0.107 0.000 1.076 31 L CA 1.882 56.774 54.840 0.087 0.000 0.749 31 L CB -0.956 41.161 42.059 0.096 0.000 0.893 31 L HN 0.286 nan 8.230 nan 0.000 0.432 32 Y N 0.316 120.651 120.300 0.058 0.000 2.114 32 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 32 Y C 2.673 178.604 175.900 0.052 0.000 1.143 32 Y CA 1.916 60.060 58.100 0.073 0.000 1.135 32 Y CB -0.336 38.193 38.460 0.116 0.000 0.980 32 Y HN 0.098 nan 8.280 nan 0.000 0.499 33 R N -0.539 119.837 120.500 -0.207 0.000 2.120 33 R HA -0.110 4.230 4.340 0.000 0.000 0.234 33 R C 2.200 178.386 176.300 -0.189 0.000 1.123 33 R CA 1.378 57.313 56.100 -0.274 0.000 0.975 33 R CB -0.446 29.819 30.300 -0.058 0.000 0.866 33 R HN 0.300 nan 8.270 nan 0.000 0.446 34 V N 0.164 120.018 119.914 -0.100 0.000 2.270 34 V HA -0.237 3.883 4.120 0.000 0.000 0.245 34 V C 2.083 178.126 176.094 -0.085 0.000 1.043 34 V CA 2.216 64.476 62.300 -0.066 0.000 1.014 34 V CB -0.553 31.255 31.823 -0.024 0.000 0.645 34 V HN 0.385 nan 8.190 nan 0.000 0.447 35 T N 0.001 114.504 114.554 -0.087 0.000 2.607 35 T HA -0.319 4.031 4.350 0.000 0.000 0.267 35 T C 1.913 176.545 174.700 -0.114 0.000 1.049 35 T CA 2.370 64.427 62.100 -0.071 0.000 1.162 35 T CB -0.395 68.454 68.868 -0.032 0.000 0.863 35 T HN 0.286 nan 8.240 nan 0.000 0.424 36 M N 1.212 120.670 119.600 -0.237 0.000 2.149 36 M HA -0.083 4.397 4.480 0.000 0.000 0.261 36 M C 2.218 178.430 176.300 -0.145 0.000 1.064 36 M CA 1.594 56.751 55.300 -0.239 0.000 1.102 36 M CB -1.065 31.236 32.600 -0.498 0.000 1.369 36 M HN 0.156 nan 8.290 nan 0.000 0.408 37 T N 0.414 114.884 114.554 -0.141 0.000 2.777 37 T HA -0.062 4.288 4.350 0.000 0.000 0.266 37 T C 1.790 176.460 174.700 -0.050 0.000 1.040 37 T CA 1.534 63.584 62.100 -0.083 0.000 1.141 37 T CB -0.325 68.498 68.868 -0.075 0.000 0.868 37 T HN 0.369 nan 8.240 nan 0.000 0.444 38 L N 0.375 121.570 121.223 -0.046 0.000 2.046 38 L HA -0.111 4.229 4.340 0.000 0.000 0.208 38 L C 2.901 179.768 176.870 -0.005 0.000 1.077 38 L CA 0.890 55.718 54.840 -0.021 0.000 0.747 38 L CB -0.688 41.361 42.059 -0.017 0.000 0.896 38 L HN 0.383 nan 8.230 nan 0.000 0.432 39 C N -0.155 119.135 119.300 -0.016 0.000 2.436 39 C HA -0.152 4.308 4.460 0.000 0.000 0.277 39 C C 2.743 177.738 174.990 0.009 0.000 1.241 39 C CA 0.589 59.606 59.018 -0.002 0.000 1.721 39 C CB -0.795 26.938 27.740 -0.011 0.000 2.043 39 C HN 0.419 nan 8.230 nan 0.000 0.472 40 L N 0.751 121.972 121.223 -0.004 0.000 2.056 40 L HA -0.018 4.322 4.340 0.000 0.000 0.207 40 L C 2.837 179.722 176.870 0.025 0.000 1.078 40 L CA 1.793 56.639 54.840 0.009 0.000 0.749 40 L CB -1.248 40.808 42.059 -0.005 0.000 0.901 40 L HN 0.517 nan 8.230 nan 0.000 0.433 41 G N -0.223 108.587 108.800 0.017 0.000 2.421 41 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 41 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 41 G C 1.609 176.558 174.900 0.081 0.000 1.171 41 G CA 0.701 45.819 45.100 0.029 0.000 0.775 41 G HN 0.475 nan 8.290 nan 0.000 0.543 42 G N 0.057 108.906 108.800 0.082 0.000 2.432 42 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 42 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 42 G C 1.814 176.797 174.900 0.139 0.000 1.135 42 G CA 1.723 46.908 45.100 0.143 0.000 0.767 42 G HN 0.392 nan 8.290 nan 0.000 0.550 43 T N 1.221 115.827 114.554 0.087 0.000 2.777 43 T HA 0.017 4.367 4.350 0.000 0.000 0.266 43 T C 2.432 177.187 174.700 0.092 0.000 1.040 43 T CA 0.703 62.844 62.100 0.069 0.000 1.141 43 T CB -0.172 68.724 68.868 0.046 0.000 0.868 43 T HN 0.152 nan 8.240 nan 0.000 0.444 44 L N -0.091 121.196 121.223 0.107 0.000 2.012 44 L HA -0.132 4.208 4.340 0.000 0.000 0.210 44 L C 2.442 179.439 176.870 0.212 0.000 1.073 44 L CA 1.574 56.490 54.840 0.128 0.000 0.748 44 L CB -0.638 41.480 42.059 0.099 0.000 0.891 44 L HN 0.255 nan 8.230 nan 0.000 0.431 45 Y N 1.377 121.723 120.300 0.077 0.000 2.165 45 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 45 Y C 2.929 178.921 175.900 0.154 0.000 1.155 45 Y CA 1.337 59.511 58.100 0.123 0.000 1.164 45 Y CB -0.693 37.809 38.460 0.070 0.000 0.978 45 Y HN 0.304 nan 8.280 nan 0.000 0.513 46 S N -0.139 115.553 115.700 -0.013 0.000 2.382 46 S HA -0.209 4.261 4.470 0.000 0.000 0.228 46 S C 2.163 176.736 174.600 -0.044 0.000 1.027 46 S CA 1.519 59.640 58.200 -0.132 0.000 0.991 46 S CB -1.091 62.072 63.200 -0.061 0.000 0.823 46 S HN 0.506 nan 8.310 nan 0.000 0.469 47 L N -0.236 121.018 121.223 0.052 0.000 2.046 47 L HA -0.075 4.265 4.340 0.000 0.000 0.208 47 L C 2.669 179.612 176.870 0.123 0.000 1.077 47 L CA 1.825 56.713 54.840 0.080 0.000 0.747 47 L CB -0.690 41.431 42.059 0.103 0.000 0.896 47 L HN 0.345 nan 8.230 nan 0.000 0.432 48 Y N 0.111 120.448 120.300 0.062 0.000 2.145 48 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 48 Y C 2.630 178.593 175.900 0.105 0.000 1.145 48 Y CA 1.388 59.555 58.100 0.111 0.000 1.148 48 Y CB -0.735 37.827 38.460 0.170 0.000 0.981 48 Y HN 0.132 nan 8.280 nan 0.000 0.507 49 C N 0.799 119.950 119.300 -0.248 0.000 2.425 49 C HA -0.169 4.291 4.460 0.000 0.000 0.277 49 C C 2.882 177.821 174.990 -0.085 0.000 1.280 49 C CA 1.084 59.919 59.018 -0.305 0.000 1.744 49 C CB -1.596 25.927 27.740 -0.361 0.000 1.989 49 C HN 0.729 nan 8.230 nan 0.000 0.491 50 L N 1.506 122.699 121.223 -0.049 0.000 2.046 50 L HA -0.036 4.304 4.340 0.000 0.000 0.208 50 L C 2.419 179.313 176.870 0.041 0.000 1.077 50 L CA 2.508 57.350 54.840 0.002 0.000 0.747 50 L CB -1.529 40.529 42.059 -0.002 0.000 0.896 50 L HN 0.415 nan 8.230 nan 0.000 0.432 51 G N -0.691 108.144 108.800 0.058 0.000 2.440 51 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 51 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 51 G C 1.316 176.337 174.900 0.202 0.000 1.154 51 G CA 0.754 45.936 45.100 0.137 0.000 0.767 51 G HN 0.632 nan 8.290 nan 0.000 0.552 52 W N 1.597 122.838 121.300 -0.099 0.000 2.355 52 W HA 0.060 4.720 4.660 0.000 0.000 0.309 52 W C 2.758 179.363 176.519 0.143 0.000 1.206 52 W CA 2.262 59.596 57.345 -0.018 0.000 1.284 52 W CB -0.085 29.217 29.460 -0.264 0.000 1.145 52 W HN 0.222 nan 8.180 nan 0.000 0.502 53 A N -0.656 122.374 122.820 0.350 0.000 2.121 53 A HA -0.106 4.214 4.320 0.000 0.000 0.218 53 A C 1.914 179.498 177.584 0.000 0.000 1.154 53 A CA 1.737 53.901 52.037 0.211 0.000 0.679 53 A CB -0.937 18.189 19.000 0.210 0.000 0.795 53 A HN 0.244 nan 8.150 nan 0.000 0.458 54 S N -0.969 114.699 115.700 -0.053 0.000 2.423 54 S HA 0.086 4.556 4.470 0.000 0.000 0.231 54 S C 0.120 174.413 174.600 -0.511 0.000 1.014 54 S CA 0.579 58.608 58.200 -0.285 0.000 0.965 54 S CB -0.275 62.700 63.200 -0.375 0.000 0.785 54 S HN 0.482 nan 8.310 nan 0.000 0.495 55 F N 1.899 121.721 119.950 -0.214 0.000 2.458 55 F HA 0.436 4.963 4.527 0.000 0.000 0.330 55 F C -2.145 173.369 175.800 -0.477 0.000 1.082 55 F CA -2.626 55.179 58.000 -0.325 0.000 0.995 55 F CB 0.735 39.514 39.000 -0.367 0.000 1.170 55 F HN -0.105 nan 8.300 nan 0.000 0.478 56 P HA 0.159 nan 4.420 nan 0.000 0.279 56 P C -0.908 176.107 177.300 -0.475 0.000 1.239 56 P CA -0.208 62.746 63.100 -0.242 0.000 0.789 56 P CB 0.862 32.490 31.700 -0.120 0.000 0.933 57 H N 1.042 120.005 119.070 -0.179 0.000 2.490 57 H HA 0.186 4.742 4.556 0.000 0.000 0.285 57 H C 0.418 175.707 175.328 -0.065 0.000 1.127 57 H CA -0.504 55.452 56.048 -0.153 0.000 0.993 57 H CB 0.031 29.668 29.762 -0.208 0.000 1.653 57 H HN 0.260 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.387 120.400 -0.022 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 32.490 32.500 -0.017 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543