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 1k1f_1_D DATA FIRST_RESID 2 DATA SEQUENCE VDPVGFAEAW KAQFPDSEPP RXELRSVGDI EQELERAKAS IRRLEQEVNQ DATA SEQUENCE ERFRXIYLQT LLAKE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.120 176.094 0.043 0.000 1.182 2 V CA 0.000 62.335 62.300 0.058 0.000 1.235 2 V CB 0.000 31.883 31.823 0.100 0.000 1.184 3 D N -0.438 119.995 120.400 0.054 0.000 2.752 3 D HA 0.599 5.239 4.640 0.000 0.000 0.313 3 D C -1.973 174.368 176.300 0.069 0.000 1.225 3 D CA -0.611 53.403 54.000 0.023 0.000 0.976 3 D CB 2.260 43.066 40.800 0.009 0.000 1.443 3 D HN 0.306 nan 8.370 nan 0.000 0.515 4 P HA -0.228 nan 4.420 nan 0.000 0.218 4 P C 0.302 177.700 177.300 0.164 0.000 1.018 4 P CA 1.223 64.383 63.100 0.100 0.000 1.016 4 P CB -0.261 31.467 31.700 0.047 0.000 0.748 5 V N 0.091 120.065 119.914 0.100 0.000 2.572 5 V HA 0.396 4.516 4.120 0.000 0.000 0.291 5 V C 1.770 177.926 176.094 0.103 0.000 1.039 5 V CA 1.406 63.758 62.300 0.088 0.000 1.055 5 V CB -0.107 31.748 31.823 0.053 0.000 0.969 5 V HN 0.814 nan 8.190 nan 0.000 0.482 6 G N 4.536 113.397 108.800 0.101 0.000 2.604 6 G HA2 -0.316 3.644 3.960 0.000 0.000 0.205 6 G HA3 -0.316 3.644 3.960 0.000 0.000 0.205 6 G C 0.702 175.688 174.900 0.143 0.000 1.186 6 G CA 0.591 45.750 45.100 0.099 0.000 0.753 6 G HN 0.724 nan 8.290 nan 0.000 0.526 7 F N 2.933 122.913 119.950 0.049 0.000 2.134 7 F HA 0.339 4.867 4.527 0.000 0.000 0.299 7 F C 2.693 178.560 175.800 0.113 0.000 1.097 7 F CA 2.537 60.583 58.000 0.077 0.000 1.264 7 F CB -0.515 38.517 39.000 0.053 0.000 1.001 7 F HN 0.477 nan 8.300 nan 0.000 0.479 8 A N 0.188 123.003 122.820 -0.008 0.000 1.930 8 A HA -0.147 4.173 4.320 0.000 0.000 0.217 8 A C 2.127 179.698 177.584 -0.023 0.000 1.175 8 A CA 1.667 53.648 52.037 -0.093 0.000 0.627 8 A CB -0.796 18.209 19.000 0.008 0.000 0.815 8 A HN 0.574 nan 8.150 nan 0.000 0.443 9 E N -0.115 120.089 120.200 0.006 0.000 2.106 9 E HA -0.067 4.283 4.350 0.000 0.000 0.192 9 E C 2.284 178.871 176.600 -0.021 0.000 0.984 9 E CA 0.848 57.251 56.400 0.005 0.000 0.806 9 E CB -0.275 29.433 29.700 0.013 0.000 0.750 9 E HN 0.606 nan 8.360 nan 0.000 0.458 10 A N 1.828 124.631 122.820 -0.028 0.000 1.930 10 A HA -0.168 4.152 4.320 0.000 0.000 0.217 10 A C 1.894 179.400 177.584 -0.130 0.000 1.175 10 A CA 0.910 52.907 52.037 -0.066 0.000 0.627 10 A CB -0.830 18.162 19.000 -0.014 0.000 0.815 10 A HN 0.528 nan 8.150 nan 0.000 0.443 11 W N 1.128 122.243 121.300 -0.309 0.000 2.379 11 W HA -0.102 4.558 4.660 0.001 0.000 0.307 11 W C 1.666 178.064 176.519 -0.203 0.000 1.200 11 W CA 1.833 59.017 57.345 -0.268 0.000 1.297 11 W CB -0.351 28.929 29.460 -0.301 0.000 1.140 11 W HN 0.322 nan 8.180 nan 0.000 0.507 12 K N 0.336 120.839 120.400 0.171 0.000 2.147 12 K HA -0.111 4.209 4.320 0.000 0.000 0.205 12 K C 2.257 178.813 176.600 -0.073 0.000 1.049 12 K CA 1.474 57.823 56.287 0.103 0.000 0.936 12 K CB -0.441 32.116 32.500 0.095 0.000 0.722 12 K HN 0.074 nan 8.250 nan 0.000 0.446 13 A N 1.063 123.800 122.820 -0.138 0.000 2.015 13 A HA -0.167 4.153 4.320 0.000 0.000 0.219 13 A C 1.823 179.224 177.584 -0.305 0.000 1.163 13 A CA 1.220 53.152 52.037 -0.175 0.000 0.646 13 A CB -0.120 18.794 19.000 -0.144 0.000 0.806 13 A HN 0.295 nan 8.150 nan 0.000 0.448 14 Q N -2.134 117.316 119.800 -0.583 0.000 2.396 14 Q HA 0.236 4.576 4.340 0.000 0.000 0.220 14 Q C -0.687 174.768 176.000 -0.909 0.000 0.900 14 Q CA 0.223 55.489 55.803 -0.894 0.000 0.925 14 Q CB 0.488 28.356 28.738 -1.450 0.000 1.065 14 Q HN 0.712 nan 8.270 nan 0.000 0.535 15 F N 0.106 119.842 119.950 -0.357 0.000 2.550 15 F HA 0.329 4.856 4.527 0.000 0.000 0.348 15 F C -2.048 173.655 175.800 -0.161 0.000 1.219 15 F CA -2.217 55.565 58.000 -0.362 0.000 1.203 15 F CB 1.313 39.850 39.000 -0.772 0.000 1.436 15 F HN -0.102 nan 8.300 nan 0.000 0.541 16 P HA -0.196 nan 4.420 nan 0.000 0.216 16 P C 0.896 178.248 177.300 0.085 0.000 1.154 16 P CA 1.638 64.762 63.100 0.039 0.000 0.865 16 P CB 0.314 32.020 31.700 0.011 0.000 0.789 17 D N -1.569 118.887 120.400 0.093 0.000 2.240 17 D HA 0.034 4.674 4.640 0.000 0.000 0.206 17 D C 0.521 176.906 176.300 0.142 0.000 0.963 17 D CA 0.707 54.765 54.000 0.095 0.000 0.863 17 D CB -0.229 40.609 40.800 0.063 0.000 0.973 17 D HN 0.129 nan 8.370 nan 0.000 0.501 18 S N 1.409 117.235 115.700 0.210 0.000 2.545 18 S HA 0.183 4.653 4.470 0.000 0.000 0.275 18 S C -0.001 174.886 174.600 0.478 0.000 1.299 18 S CA -0.582 57.806 58.200 0.312 0.000 1.048 18 S CB 1.195 64.597 63.200 0.335 0.000 0.938 18 S HN 0.058 nan 8.310 nan 0.000 0.496 19 E N 3.676 124.035 120.200 0.265 0.000 2.338 19 E HA 0.247 4.597 4.350 0.000 0.000 0.272 19 E C -2.300 174.198 176.600 -0.169 0.000 1.029 19 E CA -1.807 54.652 56.400 0.098 0.000 0.872 19 E CB -0.300 29.410 29.700 0.016 0.000 1.015 19 E HN 0.295 nan 8.360 nan 0.000 0.417 20 P HA 0.024 nan 4.420 nan 0.000 0.265 20 P C -2.366 174.473 177.300 -0.768 0.000 1.187 20 P CA -1.007 61.329 63.100 -1.274 0.000 0.766 20 P CB -0.231 31.018 31.700 -0.751 0.000 0.820 21 P HA 0.128 nan 4.420 nan 0.000 0.264 21 P C 0.325 177.533 177.300 -0.153 0.000 1.193 21 P CA 0.533 63.416 63.100 -0.362 0.000 0.763 21 P CB 0.448 31.994 31.700 -0.258 0.000 0.810 25 L N 2.866 124.062 121.223 -0.045 0.000 2.301 25 L HA 0.511 4.851 4.340 0.000 0.000 0.278 25 L C 1.221 178.067 176.870 -0.040 0.000 1.022 25 L CA -0.208 54.604 54.840 -0.048 0.000 0.854 25 L CB 0.910 42.926 42.059 -0.071 0.000 1.226 25 L HN 0.260 nan 8.230 nan 0.000 0.429 26 R N 0.698 121.179 120.500 -0.030 0.000 2.487 26 R HA 0.246 4.586 4.340 0.000 0.000 0.272 26 R C 0.046 176.332 176.300 -0.022 0.000 0.928 26 R CA 0.055 56.140 56.100 -0.025 0.000 1.077 26 R CB 1.042 31.330 30.300 -0.020 0.000 1.265 26 R HN 0.700 nan 8.270 nan 0.000 0.537 27 S N -2.218 113.469 115.700 -0.023 0.000 2.655 27 S HA 0.174 4.644 4.470 0.000 0.000 0.266 27 S C 0.773 175.361 174.600 -0.019 0.000 1.149 27 S CA -0.869 57.320 58.200 -0.019 0.000 0.818 27 S CB 1.037 64.228 63.200 -0.015 0.000 1.130 27 S HN -0.217 nan 8.310 nan 0.000 0.476 28 V N 1.610 121.515 119.914 -0.016 0.000 2.255 28 V HA -0.055 4.065 4.120 0.000 0.000 0.247 28 V C 2.906 178.992 176.094 -0.013 0.000 1.051 28 V CA 2.685 64.976 62.300 -0.015 0.000 1.018 28 V CB -1.759 30.057 31.823 -0.011 0.000 0.641 28 V HN 1.104 nan 8.190 nan 0.000 0.445 29 G N -0.211 108.583 108.800 -0.011 0.000 2.505 29 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 29 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 29 G C 1.239 176.132 174.900 -0.011 0.000 1.145 29 G CA 1.294 46.388 45.100 -0.010 0.000 0.761 29 G HN 0.521 nan 8.290 nan 0.000 0.571 30 D N 0.479 120.870 120.400 -0.014 0.000 2.144 30 D HA -0.089 4.551 4.640 0.000 0.000 0.199 30 D C 2.583 178.872 176.300 -0.019 0.000 0.984 30 D CA 0.444 54.433 54.000 -0.017 0.000 0.834 30 D CB -0.105 40.682 40.800 -0.022 0.000 0.955 30 D HN 0.242 nan 8.370 nan 0.000 0.465 31 I N 1.255 121.812 120.570 -0.021 0.000 2.252 31 I HA -0.171 3.999 4.170 0.000 0.000 0.245 31 I C 2.119 178.229 176.117 -0.012 0.000 1.102 31 I CA 1.093 62.380 61.300 -0.022 0.000 1.385 31 I CB -0.993 36.992 38.000 -0.025 0.000 1.064 31 I HN 0.110 nan 8.210 nan 0.000 0.414 32 E N 0.457 120.652 120.200 -0.009 0.000 2.072 32 E HA -0.282 4.069 4.350 0.000 0.000 0.191 32 E C 2.127 178.726 176.600 -0.002 0.000 0.985 32 E CA 1.126 57.523 56.400 -0.004 0.000 0.801 32 E CB -0.160 29.538 29.700 -0.004 0.000 0.750 32 E HN 0.447 nan 8.360 nan 0.000 0.452 33 Q N 0.998 120.796 119.800 -0.003 0.000 2.119 33 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 33 Q C 1.918 177.919 176.000 0.001 0.000 0.972 33 Q CA 1.255 57.057 55.803 -0.001 0.000 0.847 33 Q CB 0.210 28.946 28.738 -0.003 0.000 0.903 33 Q HN 0.132 nan 8.270 nan 0.000 0.433 34 E N 0.110 120.309 120.200 -0.000 0.000 2.047 34 E HA -0.158 4.193 4.350 0.000 0.000 0.191 34 E C 2.021 178.629 176.600 0.013 0.000 0.987 34 E CA 0.861 57.264 56.400 0.005 0.000 0.799 34 E CB -0.371 29.328 29.700 -0.002 0.000 0.752 34 E HN 0.338 nan 8.360 nan 0.000 0.449 35 L N 1.936 123.166 121.223 0.011 0.000 2.042 35 L HA -0.206 4.134 4.340 0.000 0.000 0.210 35 L C 2.042 178.922 176.870 0.017 0.000 1.076 35 L CA 1.830 56.680 54.840 0.017 0.000 0.749 35 L CB -0.309 41.757 42.059 0.011 0.000 0.893 35 L HN 0.068 nan 8.230 nan 0.000 0.432 36 E N -0.948 119.259 120.200 0.011 0.000 2.077 36 E HA -0.268 4.083 4.350 0.000 0.000 0.193 36 E C 2.323 178.931 176.600 0.012 0.000 0.989 36 E CA 1.198 57.604 56.400 0.010 0.000 0.800 36 E CB -0.206 29.498 29.700 0.006 0.000 0.746 36 E HN 0.412 nan 8.360 nan 0.000 0.452 37 R N 0.366 120.874 120.500 0.013 0.000 2.148 37 R HA -0.075 4.265 4.340 0.000 0.000 0.227 37 R C 2.055 178.368 176.300 0.021 0.000 1.103 37 R CA 1.066 57.175 56.100 0.015 0.000 0.983 37 R CB -0.028 30.281 30.300 0.014 0.000 0.874 37 R HN 0.121 nan 8.270 nan 0.000 0.451 38 A N 1.024 123.861 122.820 0.028 0.000 1.930 38 A HA -0.062 4.258 4.320 0.000 0.000 0.215 38 A C 1.807 179.409 177.584 0.031 0.000 1.176 38 A CA 0.969 53.028 52.037 0.037 0.000 0.632 38 A CB -0.108 18.922 19.000 0.052 0.000 0.819 38 A HN 0.265 nan 8.150 nan 0.000 0.445 39 K N -0.052 120.363 120.400 0.025 0.000 2.148 39 K HA 0.008 4.328 4.320 0.000 0.000 0.204 39 K C 2.096 178.705 176.600 0.015 0.000 1.050 39 K CA 1.013 57.312 56.287 0.020 0.000 0.942 39 K CB -0.208 32.302 32.500 0.017 0.000 0.724 39 K HN 0.426 nan 8.250 nan 0.000 0.446 40 A N 0.771 123.600 122.820 0.014 0.000 1.975 40 A HA -0.067 4.253 4.320 0.000 0.000 0.215 40 A C 2.151 179.741 177.584 0.010 0.000 1.170 40 A CA 1.374 53.417 52.037 0.010 0.000 0.656 40 A CB -0.253 18.752 19.000 0.009 0.000 0.821 40 A HN 0.221 nan 8.150 nan 0.000 0.449 41 S N -0.558 115.150 115.700 0.014 0.000 2.436 41 S HA 0.005 4.475 4.470 0.000 0.000 0.228 41 S C 1.823 176.429 174.600 0.011 0.000 1.014 41 S CA 0.878 59.086 58.200 0.013 0.000 0.950 41 S CB -0.474 62.737 63.200 0.017 0.000 0.784 41 S HN 0.484 nan 8.310 nan 0.000 0.504 42 I N 1.221 121.800 120.570 0.014 0.000 2.286 42 I HA -0.083 4.087 4.170 0.000 0.000 0.245 42 I C 2.818 178.940 176.117 0.008 0.000 1.104 42 I CA 1.107 62.414 61.300 0.012 0.000 1.397 42 I CB -0.353 37.658 38.000 0.019 0.000 1.072 42 I HN 0.324 nan 8.210 nan 0.000 0.417 43 R N 1.428 121.933 120.500 0.008 0.000 2.092 43 R HA -0.194 4.146 4.340 0.000 0.000 0.231 43 R C 2.415 178.716 176.300 0.003 0.000 1.119 43 R CA 1.467 57.570 56.100 0.005 0.000 0.970 43 R CB -0.177 30.125 30.300 0.004 0.000 0.864 43 R HN 0.208 nan 8.270 nan 0.000 0.440 44 R N 0.557 121.059 120.500 0.004 0.000 2.062 44 R HA -0.055 4.285 4.340 0.000 0.000 0.231 44 R C 2.391 178.692 176.300 0.003 0.000 1.136 44 R CA 1.518 57.620 56.100 0.003 0.000 0.948 44 R CB -0.330 29.972 30.300 0.003 0.000 0.845 44 R HN 0.258 nan 8.270 nan 0.000 0.430 45 L N 0.434 121.659 121.223 0.002 0.000 2.046 45 L HA -0.141 4.199 4.340 0.000 0.000 0.208 45 L C 2.341 179.213 176.870 0.003 0.000 1.077 45 L CA 1.577 56.417 54.840 0.001 0.000 0.747 45 L CB -0.487 41.569 42.059 -0.004 0.000 0.896 45 L HN 0.330 nan 8.230 nan 0.000 0.432 46 E N -0.294 119.908 120.200 0.003 0.000 2.153 46 E HA -0.291 4.059 4.350 0.000 0.000 0.194 46 E C 2.127 178.730 176.600 0.005 0.000 0.988 46 E CA 1.071 57.474 56.400 0.005 0.000 0.811 46 E CB -0.023 29.680 29.700 0.005 0.000 0.746 46 E HN 0.359 nan 8.360 nan 0.000 0.466 47 Q N 1.306 121.107 119.800 0.002 0.000 2.050 47 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 47 Q C 1.653 177.657 176.000 0.006 0.000 0.980 47 Q CA 1.725 57.528 55.803 -0.000 0.000 0.840 47 Q CB 0.059 28.796 28.738 -0.003 0.000 0.898 47 Q HN 0.274 nan 8.270 nan 0.000 0.424 48 E N -1.010 119.196 120.200 0.010 0.000 2.106 48 E HA -0.130 4.220 4.350 0.000 0.000 0.192 48 E C 2.009 178.624 176.600 0.025 0.000 0.984 48 E CA 1.116 57.526 56.400 0.017 0.000 0.806 48 E CB 0.039 29.746 29.700 0.013 0.000 0.750 48 E HN 0.183 nan 8.360 nan 0.000 0.458 49 V N 1.801 121.726 119.914 0.020 0.000 2.332 49 V HA -0.300 3.820 4.120 0.000 0.000 0.248 49 V C 1.582 177.699 176.094 0.039 0.000 1.055 49 V CA 2.173 64.487 62.300 0.025 0.000 1.038 49 V CB -0.530 31.304 31.823 0.017 0.000 0.651 49 V HN 0.272 nan 8.190 nan 0.000 0.450 50 N N -0.700 118.021 118.700 0.035 0.000 2.270 50 N HA -0.149 4.591 4.740 0.000 0.000 0.181 50 N C 1.890 177.447 175.510 0.078 0.000 1.016 50 N CA 0.906 53.983 53.050 0.045 0.000 0.870 50 N CB -0.108 38.387 38.487 0.014 0.000 0.979 50 N HN 0.556 nan 8.380 nan 0.000 0.431 51 Q N 0.253 120.092 119.800 0.065 0.000 2.083 51 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 51 Q C 1.361 177.444 176.000 0.139 0.000 0.969 51 Q CA 0.808 56.670 55.803 0.098 0.000 0.838 51 Q CB 0.149 28.921 28.738 0.057 0.000 0.900 51 Q HN 0.323 nan 8.270 nan 0.000 0.436 52 E N 0.685 120.939 120.200 0.091 0.000 2.150 52 E HA -0.126 4.224 4.350 0.000 0.000 0.193 52 E C 1.893 178.545 176.600 0.086 0.000 0.985 52 E CA 0.896 57.342 56.400 0.077 0.000 0.814 52 E CB 0.000 29.729 29.700 0.048 0.000 0.752 52 E HN 0.256 nan 8.360 nan 0.000 0.466 53 R N -0.418 120.143 120.500 0.101 0.000 2.092 53 R HA -0.066 4.274 4.340 0.000 0.000 0.231 53 R C 2.197 178.582 176.300 0.141 0.000 1.119 53 R CA 0.878 57.037 56.100 0.098 0.000 0.970 53 R CB -0.324 30.031 30.300 0.092 0.000 0.864 53 R HN 0.094 nan 8.270 nan 0.000 0.440 54 F N 1.770 121.739 119.950 0.031 0.000 2.134 54 F HA -0.056 4.471 4.527 0.000 0.000 0.299 54 F C 1.132 176.979 175.800 0.078 0.000 1.097 54 F CA 1.085 59.110 58.000 0.042 0.000 1.264 54 F CB -0.090 38.920 39.000 0.016 0.000 1.001 54 F HN -0.184 nan 8.300 nan 0.000 0.479 58 Y N 3.273 123.393 120.300 -0.301 0.000 2.128 58 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 58 Y C 2.413 178.208 175.900 -0.175 0.000 1.154 58 Y CA 2.314 60.230 58.100 -0.308 0.000 1.149 58 Y CB -0.382 37.782 38.460 -0.493 0.000 0.976 58 Y HN 0.110 nan 8.280 nan 0.000 0.505 59 L N 0.317 121.376 121.223 -0.274 0.000 1.994 59 L HA -0.283 4.057 4.340 0.000 0.000 0.208 59 L C 2.668 179.388 176.870 -0.250 0.000 1.071 59 L CA 2.093 56.763 54.840 -0.284 0.000 0.745 59 L CB -0.891 41.109 42.059 -0.099 0.000 0.892 59 L HN 0.369 nan 8.230 nan 0.000 0.431 60 Q N -1.447 118.256 119.800 -0.162 0.000 2.500 60 Q HA -0.116 4.225 4.340 0.000 0.000 0.213 60 Q C 1.682 177.598 176.000 -0.140 0.000 0.974 60 Q CA 1.408 57.137 55.803 -0.123 0.000 0.918 60 Q CB -0.441 28.251 28.738 -0.076 0.000 0.980 60 Q HN 0.331 nan 8.270 nan 0.000 0.505 61 T N 1.695 116.129 114.554 -0.200 0.000 2.809 61 T HA 0.032 4.383 4.350 0.000 0.000 0.260 61 T C 1.709 176.291 174.700 -0.196 0.000 1.039 61 T CA 0.848 62.841 62.100 -0.178 0.000 1.141 61 T CB -0.122 68.632 68.868 -0.191 0.000 0.869 61 T HN 0.253 nan 8.240 nan 0.000 0.437 62 L N 0.950 121.993 121.223 -0.301 0.000 2.187 62 L HA -0.007 4.333 4.340 0.000 0.000 0.213 62 L C 1.943 178.724 176.870 -0.148 0.000 1.100 62 L CA 0.990 55.684 54.840 -0.243 0.000 0.765 62 L CB -0.760 41.111 42.059 -0.313 0.000 0.904 62 L HN 0.260 nan 8.230 nan 0.000 0.437 63 L N -0.460 120.681 121.223 -0.137 0.000 2.650 63 L HA 0.023 4.363 4.340 0.000 0.000 0.235 63 L C 2.389 179.216 176.870 -0.071 0.000 1.149 63 L CA 0.055 54.841 54.840 -0.091 0.000 0.887 63 L CB -0.680 41.330 42.059 -0.082 0.000 1.021 63 L HN 0.196 nan 8.230 nan 0.000 0.441 64 A N 1.055 123.830 122.820 -0.076 0.000 1.859 64 A HA -0.095 4.225 4.320 0.000 0.000 0.212 64 A C 2.271 179.829 177.584 -0.042 0.000 1.238 64 A CA 1.209 53.213 52.037 -0.055 0.000 0.613 64 A CB -0.053 18.915 19.000 -0.055 0.000 0.904 64 A HN 0.266 nan 8.150 nan 0.000 0.457 65 K N -0.145 120.229 120.400 -0.043 0.000 2.380 65 K HA 0.203 4.523 4.320 0.000 0.000 0.198 65 K C 0.647 177.228 176.600 -0.032 0.000 1.070 65 K CA 0.387 56.655 56.287 -0.032 0.000 1.040 65 K CB 0.157 32.641 32.500 -0.026 0.000 0.903 65 K HN 0.364 nan 8.250 nan 0.000 0.549 66 E N 0.000 120.175 120.200 -0.042 0.000 0.000 66 E HA 0.000 4.350 4.350 0.000 0.000 0.000 66 E CA 0.000 56.376 56.400 -0.040 0.000 0.000 66 E CB 0.000 29.668 29.700 -0.054 0.000 0.000 66 E HN 0.000 nan 8.360 nan 0.000 0.000