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 2hos_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRPRTAFSSE QLARLKREFN ENRYLTERRR QQLSSELGLN EAQVKGWFKN DATA SEQUENCE MRAKIKKS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 R N 2.030 122.539 120.500 0.014 0.000 2.489 3 R HA 0.266 4.606 4.340 0.000 0.000 0.287 3 R C -2.008 174.296 176.300 0.007 0.000 1.053 3 R CA -0.920 55.189 56.100 0.015 0.000 1.036 3 R CB 0.208 30.523 30.300 0.026 0.000 0.966 3 R HN 0.345 nan 8.270 nan 0.000 0.432 4 P HA 0.030 nan 4.420 nan 0.000 0.267 4 P C -0.849 176.437 177.300 -0.023 0.000 1.200 4 P CA 0.101 63.193 63.100 -0.013 0.000 0.772 4 P CB 0.526 32.215 31.700 -0.017 0.000 0.855 5 R N 0.781 121.260 120.500 -0.035 0.000 2.441 5 R HA 0.477 4.817 4.340 0.000 0.000 0.284 5 R C 0.561 176.797 176.300 -0.107 0.000 1.070 5 R CA -0.211 55.853 56.100 -0.060 0.000 1.047 5 R CB 0.664 30.934 30.300 -0.050 0.000 1.016 5 R HN 0.425 nan 8.270 nan 0.000 0.477 6 T N 0.106 114.543 114.554 -0.194 0.000 2.927 6 T HA 0.687 5.037 4.350 0.000 0.000 0.286 6 T C -1.143 173.318 174.700 -0.397 0.000 1.040 6 T CA -0.586 61.354 62.100 -0.268 0.000 1.010 6 T CB 1.494 70.186 68.868 -0.292 0.000 1.177 6 T HN 0.650 nan 8.240 nan 0.000 0.546 7 A N 1.708 124.317 122.820 -0.352 0.000 2.342 7 A HA 0.765 5.085 4.320 0.000 0.000 0.323 7 A C -1.137 176.229 177.584 -0.363 0.000 1.125 7 A CA -0.592 51.244 52.037 -0.336 0.000 0.785 7 A CB 0.370 19.287 19.000 -0.138 0.000 1.221 7 A HN 0.641 nan 8.150 nan 0.000 0.463 8 F N 1.637 121.588 119.950 0.002 0.000 2.384 8 F HA 0.437 4.965 4.527 0.000 0.000 0.338 8 F C 1.449 177.230 175.800 -0.032 0.000 1.103 8 F CA -0.094 57.887 58.000 -0.032 0.000 1.157 8 F CB 1.289 40.246 39.000 -0.072 0.000 1.167 8 F HN 0.632 nan 8.300 nan 0.000 0.529 9 S N 0.322 116.108 115.700 0.142 0.000 2.608 9 S HA 0.135 4.605 4.470 0.000 0.000 0.261 9 S C 1.242 175.873 174.600 0.051 0.000 1.314 9 S CA -0.146 58.093 58.200 0.065 0.000 0.992 9 S CB 0.994 64.216 63.200 0.037 0.000 0.935 9 S HN 0.728 nan 8.310 nan 0.000 0.564 10 S N -0.219 115.496 115.700 0.026 0.000 2.382 10 S HA -0.191 4.279 4.470 0.000 0.000 0.228 10 S C 1.660 176.251 174.600 -0.015 0.000 1.027 10 S CA 1.112 59.318 58.200 0.010 0.000 0.991 10 S CB -0.835 62.370 63.200 0.008 0.000 0.823 10 S HN 0.868 nan 8.310 nan 0.000 0.469 11 E N 1.257 121.448 120.200 -0.015 0.000 2.072 11 E HA -0.200 4.150 4.350 0.000 0.000 0.191 11 E C 2.317 178.879 176.600 -0.064 0.000 0.985 11 E CA 1.145 57.526 56.400 -0.031 0.000 0.801 11 E CB -0.199 29.489 29.700 -0.020 0.000 0.750 11 E HN 0.711 nan 8.360 nan 0.000 0.452 12 Q N 0.158 119.921 119.800 -0.061 0.000 2.050 12 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 12 Q C 2.433 178.265 176.000 -0.280 0.000 0.980 12 Q CA 1.424 57.147 55.803 -0.132 0.000 0.840 12 Q CB -0.067 28.647 28.738 -0.041 0.000 0.898 12 Q HN 0.352 nan 8.270 nan 0.000 0.424 13 L N 0.075 121.166 121.223 -0.220 0.000 2.083 13 L HA -0.181 4.159 4.340 0.000 0.000 0.209 13 L C 2.472 179.206 176.870 -0.226 0.000 1.083 13 L CA 0.892 55.561 54.840 -0.285 0.000 0.752 13 L CB -0.552 41.460 42.059 -0.078 0.000 0.899 13 L HN 0.227 nan 8.230 nan 0.000 0.433 14 A N 0.114 122.855 122.820 -0.132 0.000 1.898 14 A HA -0.232 4.088 4.320 0.000 0.000 0.216 14 A C 2.356 179.873 177.584 -0.113 0.000 1.181 14 A CA 1.723 53.706 52.037 -0.090 0.000 0.620 14 A CB -0.421 18.549 19.000 -0.050 0.000 0.819 14 A HN 0.277 nan 8.150 nan 0.000 0.442 15 R N 0.057 120.471 120.500 -0.143 0.000 2.066 15 R HA 0.022 4.363 4.340 0.000 0.000 0.232 15 R C 1.890 178.075 176.300 -0.191 0.000 1.131 15 R CA 1.554 57.576 56.100 -0.131 0.000 0.955 15 R CB -0.943 29.289 30.300 -0.114 0.000 0.851 15 R HN 0.491 nan 8.270 nan 0.000 0.432 16 L N 0.474 121.454 121.223 -0.405 0.000 1.990 16 L HA -0.241 4.099 4.340 0.000 0.000 0.213 16 L C 2.438 179.039 176.870 -0.448 0.000 1.072 16 L CA 2.024 56.449 54.840 -0.692 0.000 0.755 16 L CB -0.448 40.593 42.059 -1.698 0.000 0.889 16 L HN 0.204 nan 8.230 nan 0.000 0.432 17 K N -0.478 119.753 120.400 -0.283 0.000 2.097 17 K HA -0.223 4.097 4.320 0.000 0.000 0.206 17 K C 2.225 178.884 176.600 0.097 0.000 1.049 17 K CA 1.325 57.644 56.287 0.053 0.000 0.933 17 K CB -0.221 32.311 32.500 0.055 0.000 0.717 17 K HN 0.209 nan 8.250 nan 0.000 0.442 18 R N 1.286 121.803 120.500 0.028 0.000 2.105 18 R HA -0.202 4.138 4.340 0.000 0.000 0.239 18 R C 1.942 178.295 176.300 0.088 0.000 1.135 18 R CA 1.729 57.857 56.100 0.047 0.000 0.967 18 R CB 0.002 30.310 30.300 0.012 0.000 0.861 18 R HN 0.035 nan 8.270 nan 0.000 0.442 19 E N -0.014 120.252 120.200 0.110 0.000 2.046 19 E HA -0.154 4.196 4.350 0.000 0.000 0.190 19 E C 1.525 178.301 176.600 0.293 0.000 0.982 19 E CA 1.227 57.749 56.400 0.203 0.000 0.800 19 E CB -0.413 29.455 29.700 0.280 0.000 0.756 19 E HN 0.365 nan 8.360 nan 0.000 0.449 20 F N 1.122 121.131 119.950 0.098 0.000 2.250 20 F HA -0.176 4.351 4.527 0.000 0.000 0.301 20 F C 1.622 177.455 175.800 0.055 0.000 1.077 20 F CA 1.273 59.300 58.000 0.044 0.000 1.348 20 F CB -0.036 38.910 39.000 -0.089 0.000 1.040 20 F HN 0.071 nan 8.300 nan 0.000 0.509 21 N N 0.200 119.001 118.700 0.169 0.000 2.396 21 N HA -0.109 4.631 4.740 0.000 0.000 0.180 21 N C 1.642 177.159 175.510 0.012 0.000 1.028 21 N CA 0.902 53.996 53.050 0.072 0.000 0.893 21 N CB -0.211 38.335 38.487 0.097 0.000 0.967 21 N HN 0.363 nan 8.380 nan 0.000 0.440 22 E N 0.105 120.325 120.200 0.033 0.000 2.102 22 E HA 0.061 4.411 4.350 0.000 0.000 0.190 22 E C 0.166 176.767 176.600 0.001 0.000 0.971 22 E CA 0.615 57.029 56.400 0.023 0.000 0.821 22 E CB 0.041 29.768 29.700 0.046 0.000 0.777 22 E HN 0.145 nan 8.360 nan 0.000 0.460 23 N N -0.245 118.457 118.700 0.003 0.000 2.537 23 N HA 0.133 4.873 4.740 0.000 0.000 0.281 23 N C -0.250 175.232 175.510 -0.047 0.000 1.097 23 N CA -0.151 52.901 53.050 0.003 0.000 0.964 23 N CB 1.010 39.537 38.487 0.067 0.000 1.588 23 N HN -0.199 nan 8.380 nan 0.000 0.511 24 R N 1.615 121.945 120.500 -0.284 0.000 2.307 24 R HA 0.084 4.424 4.340 0.000 0.000 0.199 24 R C -0.268 175.840 176.300 -0.321 0.000 1.000 24 R CA 0.858 56.592 56.100 -0.610 0.000 1.023 24 R CB 0.062 29.794 30.300 -0.946 0.000 0.908 24 R HN 0.444 nan 8.270 nan 0.000 0.473 25 Y N -0.183 120.169 120.300 0.086 0.000 2.446 25 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 25 Y C -0.122 175.722 175.900 -0.093 0.000 0.984 25 Y CA -1.006 57.115 58.100 0.036 0.000 1.058 25 Y CB 1.534 39.997 38.460 0.004 0.000 1.220 25 Y HN -0.207 nan 8.280 nan 0.000 0.455 26 L N 3.305 124.487 121.223 -0.069 0.000 2.282 26 L HA 0.478 4.818 4.340 0.000 0.000 0.288 26 L C 0.318 177.144 176.870 -0.074 0.000 1.033 26 L CA -0.761 53.947 54.840 -0.220 0.000 0.807 26 L CB 1.601 43.404 42.059 -0.426 0.000 1.209 26 L HN 0.767 nan 8.230 nan 0.000 0.423 27 T N -2.042 112.475 114.554 -0.061 0.000 2.816 27 T HA 0.101 4.451 4.350 0.000 0.000 0.282 27 T C 0.936 175.607 174.700 -0.049 0.000 0.993 27 T CA -0.543 61.534 62.100 -0.037 0.000 0.994 27 T CB 1.529 70.382 68.868 -0.025 0.000 1.025 27 T HN 0.736 nan 8.240 nan 0.000 0.529 28 E N 0.474 120.656 120.200 -0.030 0.000 2.038 28 E HA -0.260 4.090 4.350 0.000 0.000 0.195 28 E C 2.306 178.890 176.600 -0.028 0.000 1.000 28 E CA 1.212 57.597 56.400 -0.026 0.000 0.803 28 E CB -0.104 29.587 29.700 -0.014 0.000 0.750 28 E HN 0.722 nan 8.360 nan 0.000 0.448 29 R N 0.514 121.000 120.500 -0.023 0.000 2.081 29 R HA -0.174 4.166 4.340 0.000 0.000 0.235 29 R C 2.606 178.891 176.300 -0.026 0.000 1.131 29 R CA 1.784 57.873 56.100 -0.020 0.000 0.960 29 R CB -0.227 30.065 30.300 -0.014 0.000 0.856 29 R HN 0.074 nan 8.270 nan 0.000 0.436 30 R N 0.305 120.783 120.500 -0.037 0.000 2.075 30 R HA -0.120 4.220 4.340 0.000 0.000 0.232 30 R C 2.466 178.727 176.300 -0.065 0.000 1.126 30 R CA 1.590 57.662 56.100 -0.047 0.000 0.963 30 R CB -0.268 29.997 30.300 -0.058 0.000 0.858 30 R HN 0.175 nan 8.270 nan 0.000 0.435 31 R N 0.483 120.929 120.500 -0.090 0.000 2.096 31 R HA -0.214 4.126 4.340 0.000 0.000 0.240 31 R C 2.217 178.496 176.300 -0.036 0.000 1.139 31 R CA 2.289 58.339 56.100 -0.084 0.000 0.952 31 R CB -0.144 30.105 30.300 -0.084 0.000 0.854 31 R HN 0.428 nan 8.270 nan 0.000 0.436 32 Q N -0.106 119.679 119.800 -0.025 0.000 2.020 32 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 32 Q C 2.318 178.313 176.000 -0.009 0.000 0.982 32 Q CA 1.867 57.664 55.803 -0.011 0.000 0.838 32 Q CB -0.116 28.617 28.738 -0.008 0.000 0.899 32 Q HN 0.478 nan 8.270 nan 0.000 0.423 33 Q N 0.108 119.901 119.800 -0.012 0.000 2.061 33 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 33 Q C 2.096 178.091 176.000 -0.008 0.000 0.984 33 Q CA 1.246 57.044 55.803 -0.009 0.000 0.846 33 Q CB -0.123 28.609 28.738 -0.009 0.000 0.902 33 Q HN 0.243 nan 8.270 nan 0.000 0.421 34 L N -0.129 121.087 121.223 -0.012 0.000 2.109 34 L HA -0.076 4.264 4.340 0.000 0.000 0.207 34 L C 2.045 178.909 176.870 -0.010 0.000 1.086 34 L CA 1.639 56.473 54.840 -0.010 0.000 0.760 34 L CB -0.357 41.700 42.059 -0.003 0.000 0.910 34 L HN -0.001 nan 8.230 nan 0.000 0.437 35 S N -1.251 114.448 115.700 -0.003 0.000 2.368 35 S HA -0.179 4.291 4.470 0.000 0.000 0.224 35 S C 2.091 176.696 174.600 0.009 0.000 1.029 35 S CA 1.354 59.560 58.200 0.010 0.000 0.988 35 S CB -0.441 62.771 63.200 0.020 0.000 0.838 35 S HN 0.617 nan 8.310 nan 0.000 0.462 36 S N 1.158 116.861 115.700 0.005 0.000 2.383 36 S HA -0.107 4.363 4.470 0.000 0.000 0.227 36 S C 1.802 176.403 174.600 0.002 0.000 1.026 36 S CA 1.150 59.352 58.200 0.004 0.000 0.981 36 S CB -0.248 62.953 63.200 0.002 0.000 0.818 36 S HN 0.525 nan 8.310 nan 0.000 0.472 37 E N 0.181 120.379 120.200 -0.003 0.000 2.107 37 E HA 0.057 4.407 4.350 0.000 0.000 0.191 37 E C 1.773 178.367 176.600 -0.010 0.000 0.982 37 E CA 0.963 57.358 56.400 -0.007 0.000 0.809 37 E CB -0.055 29.639 29.700 -0.010 0.000 0.756 37 E HN 0.485 nan 8.360 nan 0.000 0.459 38 L N -0.621 120.594 121.223 -0.013 0.000 2.558 38 L HA 0.173 4.513 4.340 0.000 0.000 0.225 38 L C 1.082 177.958 176.870 0.009 0.000 1.128 38 L CA 0.237 55.068 54.840 -0.014 0.000 0.868 38 L CB 0.023 42.056 42.059 -0.042 0.000 1.006 38 L HN 0.247 nan 8.230 nan 0.000 0.454 39 G N 1.479 110.287 108.800 0.014 0.000 2.295 39 G HA2 -0.273 3.687 3.960 0.000 0.000 0.287 39 G HA3 -0.273 3.687 3.960 0.000 0.000 0.287 39 G C -0.189 174.737 174.900 0.043 0.000 1.055 39 G CA 0.073 45.187 45.100 0.024 0.000 0.922 39 G HN 0.247 nan 8.290 nan 0.000 0.503 40 L N -0.275 120.979 121.223 0.052 0.000 2.362 40 L HA 0.436 4.776 4.340 0.000 0.000 0.271 40 L C 0.664 177.580 176.870 0.077 0.000 1.002 40 L CA -1.222 53.672 54.840 0.090 0.000 0.818 40 L CB 1.574 43.707 42.059 0.124 0.000 1.298 40 L HN 0.203 nan 8.230 nan 0.000 0.420 41 N N 1.686 120.438 118.700 0.087 0.000 2.412 41 N HA -0.063 4.677 4.740 0.000 0.000 0.254 41 N C 0.752 176.313 175.510 0.086 0.000 1.232 41 N CA 0.412 53.506 53.050 0.074 0.000 0.880 41 N CB 1.066 39.596 38.487 0.070 0.000 1.076 41 N HN 0.674 nan 8.380 nan 0.000 0.458 42 E N 2.324 122.562 120.200 0.063 0.000 2.160 42 E HA -0.201 4.149 4.350 0.000 0.000 0.195 42 E C 1.504 178.153 176.600 0.082 0.000 0.991 42 E CA 1.318 57.754 56.400 0.059 0.000 0.810 42 E CB -0.012 29.710 29.700 0.036 0.000 0.742 42 E HN 0.720 nan 8.360 nan 0.000 0.466 43 A N 1.107 123.979 122.820 0.086 0.000 1.969 43 A HA -0.204 4.116 4.320 0.000 0.000 0.218 43 A C 2.076 179.750 177.584 0.150 0.000 1.169 43 A CA 1.039 53.135 52.037 0.099 0.000 0.635 43 A CB -0.181 18.865 19.000 0.078 0.000 0.810 43 A HN 0.114 nan 8.150 nan 0.000 0.445 44 Q N -0.266 119.643 119.800 0.181 0.000 2.079 44 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 44 Q C 2.349 178.558 176.000 0.348 0.000 0.974 44 Q CA 1.606 57.590 55.803 0.302 0.000 0.840 44 Q CB -0.732 28.214 28.738 0.347 0.000 0.898 44 Q HN 0.500 nan 8.270 nan 0.000 0.430 45 V N 1.450 121.505 119.914 0.235 0.000 2.307 45 V HA -0.252 3.868 4.120 0.000 0.000 0.245 45 V C 2.486 178.780 176.094 0.333 0.000 1.045 45 V CA 1.986 64.419 62.300 0.221 0.000 1.024 45 V CB -0.561 31.330 31.823 0.114 0.000 0.651 45 V HN 0.334 nan 8.190 nan 0.000 0.449 46 K N 0.335 120.859 120.400 0.206 0.000 2.044 46 K HA -0.185 4.135 4.320 0.000 0.000 0.210 46 K C 2.128 178.880 176.600 0.252 0.000 1.049 46 K CA 1.881 58.275 56.287 0.178 0.000 0.927 46 K CB -0.689 31.878 32.500 0.110 0.000 0.713 46 K HN 0.488 nan 8.250 nan 0.000 0.443 47 G N 0.039 108.987 108.800 0.247 0.000 2.402 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 47 G C 1.245 176.293 174.900 0.247 0.000 1.162 47 G CA 0.713 45.947 45.100 0.223 0.000 0.777 47 G HN 0.591 nan 8.290 nan 0.000 0.539 48 W N 0.744 122.122 121.300 0.130 0.000 2.355 48 W HA 0.005 4.665 4.660 0.000 0.000 0.309 48 W C 2.226 178.715 176.519 -0.051 0.000 1.206 48 W CA 1.333 58.680 57.345 0.002 0.000 1.284 48 W CB -0.349 28.994 29.460 -0.195 0.000 1.145 48 W HN 0.149 nan 8.180 nan 0.000 0.502 49 F N 0.808 120.895 119.950 0.229 0.000 2.134 49 F HA -0.204 4.323 4.527 0.000 0.000 0.299 49 F C 2.639 178.409 175.800 -0.050 0.000 1.097 49 F CA 2.223 60.293 58.000 0.117 0.000 1.264 49 F CB -0.726 38.423 39.000 0.249 0.000 1.001 49 F HN -0.189 nan 8.300 nan 0.000 0.479 50 K N 0.636 121.134 120.400 0.164 0.000 2.002 50 K HA -0.212 4.108 4.320 0.000 0.000 0.209 50 K C 1.654 178.223 176.600 -0.051 0.000 1.048 50 K CA 2.114 58.442 56.287 0.068 0.000 0.930 50 K CB -0.331 32.221 32.500 0.087 0.000 0.714 50 K HN 0.284 nan 8.250 nan 0.000 0.438 51 N N 0.063 118.686 118.700 -0.129 0.000 2.188 51 N HA -0.148 4.592 4.740 0.000 0.000 0.184 51 N C 1.757 177.047 175.510 -0.366 0.000 1.018 51 N CA 1.268 54.193 53.050 -0.208 0.000 0.858 51 N CB -0.068 38.300 38.487 -0.198 0.000 0.989 51 N HN 0.129 nan 8.380 nan 0.000 0.426 52 M N 1.183 120.384 119.600 -0.665 0.000 2.117 52 M HA -0.059 4.421 4.480 0.000 0.000 0.262 52 M C 1.735 177.753 176.300 -0.471 0.000 1.065 52 M CA 1.478 56.218 55.300 -0.933 0.000 1.114 52 M CB 0.042 31.466 32.600 -1.959 0.000 1.361 52 M HN -0.019 nan 8.290 nan 0.000 0.408 53 R N -0.564 119.843 120.500 -0.156 0.000 2.091 53 R HA -0.130 4.210 4.340 0.000 0.000 0.238 53 R C 2.166 178.452 176.300 -0.024 0.000 1.136 53 R CA 1.577 57.704 56.100 0.045 0.000 0.959 53 R CB -0.775 29.530 30.300 0.009 0.000 0.856 53 R HN 0.517 nan 8.270 nan 0.000 0.437 54 A N 1.161 123.939 122.820 -0.070 0.000 1.929 54 A HA -0.146 4.174 4.320 0.000 0.000 0.216 54 A C 2.048 179.588 177.584 -0.072 0.000 1.176 54 A CA 1.089 53.094 52.037 -0.052 0.000 0.628 54 A CB -0.282 18.689 19.000 -0.049 0.000 0.816 54 A HN 0.179 nan 8.150 nan 0.000 0.444 55 K N -0.141 120.181 120.400 -0.130 0.000 2.057 55 K HA -0.056 4.264 4.320 0.000 0.000 0.207 55 K C 1.742 178.285 176.600 -0.095 0.000 1.049 55 K CA 1.537 57.745 56.287 -0.132 0.000 0.931 55 K CB -0.249 32.126 32.500 -0.209 0.000 0.714 55 K HN 0.517 nan 8.250 nan 0.000 0.440 56 I N 0.715 121.232 120.570 -0.087 0.000 2.500 56 I HA -0.188 3.982 4.170 0.000 0.000 0.252 56 I C 2.501 178.618 176.117 0.001 0.000 1.142 56 I CA 0.732 62.017 61.300 -0.024 0.000 1.451 56 I CB -0.155 37.876 38.000 0.051 0.000 1.093 56 I HN 0.202 nan 8.210 nan 0.000 0.430 57 K N 1.759 122.160 120.400 0.002 0.000 2.097 57 K HA -0.194 4.127 4.320 0.000 0.000 0.205 57 K C 2.406 179.005 176.600 -0.002 0.000 1.050 57 K CA 1.669 57.961 56.287 0.009 0.000 0.938 57 K CB 0.023 32.533 32.500 0.016 0.000 0.718 57 K HN 0.224 nan 8.250 nan 0.000 0.442 58 K N 0.603 120.994 120.400 -0.015 0.000 2.217 58 K HA 0.022 4.342 4.320 0.000 0.000 0.202 58 K C 1.246 177.835 176.600 -0.017 0.000 1.051 58 K CA 1.180 57.457 56.287 -0.017 0.000 0.952 58 K CB -0.322 nan 32.500 nan 0.000 0.736 58 K HN 0.183 nan 8.250 nan 0.000 0.453 59 S N 0.000 115.688 115.700 -0.020 0.000 2.498 59 S HA 0.000 4.470 4.470 0.000 0.000 0.327 59 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 59 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517