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 3f1f_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.338 nan 4.420 nan 0.000 0.271 2 P C -1.345 175.952 177.300 -0.005 0.000 1.216 2 P CA -0.034 63.064 63.100 -0.004 0.000 0.776 2 P CB 0.381 32.078 31.700 -0.004 0.000 0.881 3 R N 1.286 121.783 120.500 -0.005 0.000 2.594 3 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 3 R C 0.125 176.421 176.300 -0.007 0.000 1.074 3 R CA -0.413 55.684 56.100 -0.006 0.000 1.105 3 R CB 0.194 30.491 30.300 -0.006 0.000 1.008 3 R HN 0.447 nan 8.270 nan 0.000 0.472 4 L N 2.329 123.547 121.223 -0.009 0.000 2.295 4 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 4 L C 0.168 177.032 176.870 -0.011 0.000 1.035 4 L CA -0.695 54.139 54.840 -0.010 0.000 0.806 4 L CB 1.343 43.395 42.059 -0.012 0.000 1.214 4 L HN 0.504 nan 8.230 nan 0.000 0.426 5 K N 3.311 123.704 120.400 -0.011 0.000 2.201 5 K HA 0.570 4.890 4.320 -0.000 0.000 0.278 5 K C -1.011 175.580 176.600 -0.015 0.000 1.027 5 K CA -0.521 55.759 56.287 -0.012 0.000 0.909 5 K CB 1.346 33.840 32.500 -0.010 0.000 1.062 5 K HN 0.482 nan 8.250 nan 0.000 0.465 6 V N 1.249 121.152 119.914 -0.018 0.000 2.532 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.294 6 V C -0.988 175.091 176.094 -0.024 0.000 1.036 6 V CA -1.023 61.263 62.300 -0.023 0.000 0.876 6 V CB 1.223 33.028 31.823 -0.029 0.000 1.012 6 V HN 0.789 nan 8.190 nan 0.000 0.432 7 K N 4.088 124.474 120.400 -0.024 0.000 2.159 7 K HA 0.691 5.011 4.320 -0.000 0.000 0.266 7 K C -0.923 175.659 176.600 -0.029 0.000 0.975 7 K CA -0.864 55.410 56.287 -0.022 0.000 0.865 7 K CB 2.141 34.632 32.500 -0.016 0.000 1.087 7 K HN 0.887 nan 8.250 nan 0.000 0.446 8 L N 5.148 126.354 121.223 -0.029 0.000 2.371 8 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 8 L C 0.635 177.490 176.870 -0.024 0.000 1.124 8 L CA -0.036 54.782 54.840 -0.036 0.000 0.816 8 L CB 1.222 43.261 42.059 -0.034 0.000 1.129 8 L HN 0.764 nan 8.230 nan 0.000 0.448 9 V N -0.020 119.878 119.914 -0.026 0.000 3.161 9 V HA 0.312 4.432 4.120 -0.000 0.000 0.228 9 V C 0.445 176.541 176.094 0.004 0.000 1.415 9 V CA -0.282 62.012 62.300 -0.009 0.000 1.285 9 V CB -0.012 31.806 31.823 -0.008 0.000 1.100 9 V HN 0.596 nan 8.190 nan 0.000 0.478 10 K N 2.031 122.431 120.400 0.000 0.000 2.185 10 K HA 0.549 4.869 4.320 -0.000 0.000 0.269 10 K C -0.085 176.545 176.600 0.050 0.000 0.987 10 K CA -0.107 56.203 56.287 0.038 0.000 0.865 10 K CB 1.708 34.246 32.500 0.064 0.000 1.090 10 K HN 0.396 nan 8.250 nan 0.000 0.450 11 S N 4.125 119.875 115.700 0.083 0.000 2.537 11 S HA 0.076 4.546 4.470 -0.000 0.000 0.286 11 S C -1.329 173.374 174.600 0.172 0.000 1.299 11 S CA -1.202 57.052 58.200 0.090 0.000 1.067 11 S CB 0.554 63.799 63.200 0.075 0.000 0.864 11 S HN 0.486 nan 8.310 nan 0.000 0.494 12 P HA 0.037 nan 4.420 nan 0.000 0.237 12 P C 0.400 177.851 177.300 0.250 0.000 1.178 12 P CA 0.003 63.220 63.100 0.195 0.000 0.766 12 P CB -0.063 31.677 31.700 0.066 0.000 0.876 13 I N 0.980 121.642 120.570 0.154 0.000 2.845 13 I HA -0.066 4.104 4.170 -0.000 0.000 0.296 13 I C 1.965 178.102 176.117 0.034 0.000 1.216 13 I CA 2.023 63.371 61.300 0.081 0.000 1.438 13 I CB -0.870 37.155 38.000 0.043 0.000 1.342 13 I HN 0.277 nan 8.210 nan 0.000 0.577 14 G N 5.879 114.674 108.800 -0.008 0.000 2.284 14 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 14 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 14 G C 0.282 175.101 174.900 -0.134 0.000 0.997 14 G CA -0.067 44.975 45.100 -0.097 0.000 0.621 14 G HN 0.579 nan 8.290 nan 0.000 0.534 15 Y N 2.019 122.339 120.300 0.033 0.000 2.359 15 Y HA 0.432 4.982 4.550 -0.000 0.000 0.330 15 Y C -1.429 174.494 175.900 0.039 0.000 1.143 15 Y CA -1.630 56.501 58.100 0.050 0.000 1.318 15 Y CB 0.738 39.241 38.460 0.072 0.000 1.234 15 Y HN 0.012 nan 8.280 nan 0.000 0.522 16 P HA -0.209 nan 4.420 nan 0.000 0.265 16 P C 0.733 178.095 177.300 0.104 0.000 1.167 16 P CA 0.271 63.447 63.100 0.126 0.000 0.760 16 P CB 0.708 32.484 31.700 0.127 0.000 0.783 17 K N 4.576 125.016 120.400 0.066 0.000 2.089 17 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 17 K C 1.148 177.775 176.600 0.044 0.000 1.048 17 K CA 2.569 58.885 56.287 0.049 0.000 0.926 17 K CB -0.846 31.674 32.500 0.033 0.000 0.714 17 K HN 0.590 nan 8.250 nan 0.000 0.448 18 D N 0.778 121.204 120.400 0.044 0.000 2.126 18 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 18 D C 1.822 178.138 176.300 0.026 0.000 1.001 18 D CA 1.724 55.744 54.000 0.033 0.000 0.841 18 D CB -0.752 40.069 40.800 0.035 0.000 0.949 18 D HN 0.518 nan 8.370 nan 0.000 0.446 19 Q N 0.482 120.304 119.800 0.037 0.000 2.170 19 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 19 Q C 2.240 178.237 176.000 -0.006 0.000 0.976 19 Q CA 0.793 56.598 55.803 0.002 0.000 0.858 19 Q CB -0.099 28.637 28.738 -0.003 0.000 0.907 19 Q HN 0.254 nan 8.270 nan 0.000 0.433 20 K N 1.040 121.455 120.400 0.026 0.000 2.074 20 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 20 K C 2.041 178.644 176.600 0.005 0.000 1.048 20 K CA 1.531 57.831 56.287 0.021 0.000 0.926 20 K CB -0.458 32.063 32.500 0.035 0.000 0.713 20 K HN 0.252 nan 8.250 nan 0.000 0.444 21 A N 1.069 123.893 122.820 0.006 0.000 2.014 21 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 21 A C 2.373 179.952 177.584 -0.008 0.000 1.163 21 A CA 1.508 53.545 52.037 0.001 0.000 0.652 21 A CB -0.359 18.644 19.000 0.005 0.000 0.808 21 A HN 0.292 nan 8.150 nan 0.000 0.449 22 A N 0.111 122.922 122.820 -0.015 0.000 1.855 22 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 22 A C 2.047 179.611 177.584 -0.034 0.000 1.191 22 A CA 1.435 53.457 52.037 -0.026 0.000 0.613 22 A CB -0.670 18.308 19.000 -0.037 0.000 0.829 22 A HN 0.440 nan 8.150 nan 0.000 0.442 23 L N -0.325 120.873 121.223 -0.042 0.000 2.187 23 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 23 L C 2.538 179.392 176.870 -0.026 0.000 1.100 23 L CA 1.864 56.678 54.840 -0.043 0.000 0.765 23 L CB -0.315 41.716 42.059 -0.047 0.000 0.904 23 L HN 0.525 nan 8.230 nan 0.000 0.437 24 K N 0.363 120.752 120.400 -0.018 0.000 2.062 24 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 24 K C 2.166 178.759 176.600 -0.012 0.000 1.051 24 K CA 1.164 57.444 56.287 -0.012 0.000 0.941 24 K CB -0.076 32.420 32.500 -0.006 0.000 0.719 24 K HN 0.220 nan 8.250 nan 0.000 0.440 25 A N 1.316 124.128 122.820 -0.013 0.000 1.930 25 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 25 A C 1.892 179.467 177.584 -0.015 0.000 1.175 25 A CA 0.929 52.958 52.037 -0.012 0.000 0.627 25 A CB -0.461 18.532 19.000 -0.011 0.000 0.815 25 A HN 0.339 nan 8.150 nan 0.000 0.443 26 L N -0.449 120.762 121.223 -0.020 0.000 2.650 26 L HA 0.115 4.455 4.340 -0.000 0.000 0.235 26 L C 1.617 178.475 176.870 -0.020 0.000 1.149 26 L CA 0.401 55.228 54.840 -0.022 0.000 0.887 26 L CB -0.672 41.368 42.059 -0.031 0.000 1.021 26 L HN 0.574 nan 8.230 nan 0.000 0.441 27 G N 0.842 109.633 108.800 -0.016 0.000 2.203 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G C 0.250 175.141 174.900 -0.015 0.000 1.012 27 G CA -0.018 45.074 45.100 -0.013 0.000 0.749 27 G HN 0.339 nan 8.290 nan 0.000 0.512 28 L N 0.948 122.159 121.223 -0.019 0.000 2.387 28 L HA 0.282 4.622 4.340 -0.000 0.000 0.267 28 L C 2.162 179.023 176.870 -0.016 0.000 1.197 28 L CA -1.019 53.809 54.840 -0.021 0.000 1.070 28 L CB 0.094 42.134 42.059 -0.031 0.000 1.349 28 L HN 0.147 nan 8.230 nan 0.000 0.422 29 R N 2.035 122.529 120.500 -0.011 0.000 2.256 29 R HA -0.100 4.240 4.340 -0.000 0.000 0.216 29 R C 0.978 177.274 176.300 -0.006 0.000 1.080 29 R CA 1.462 57.557 56.100 -0.007 0.000 0.848 29 R CB -0.306 29.990 30.300 -0.006 0.000 0.794 29 R HN 0.581 nan 8.270 nan 0.000 0.438 30 R N 0.310 120.807 120.500 -0.005 0.000 2.843 30 R HA 0.398 4.738 4.340 -0.000 0.000 0.232 30 R C -0.021 176.276 176.300 -0.005 0.000 1.305 30 R CA -0.868 55.230 56.100 -0.003 0.000 1.096 30 R CB 0.259 30.558 30.300 -0.000 0.000 1.455 30 R HN 0.051 nan 8.270 nan 0.000 0.520 31 L N 1.103 122.326 121.223 -0.001 0.000 2.464 31 L HA 0.007 4.347 4.340 -0.000 0.000 0.264 31 L C 0.238 177.105 176.870 -0.004 0.000 1.199 31 L CA 0.896 55.735 54.840 -0.002 0.000 0.818 31 L CB 0.272 42.334 42.059 0.005 0.000 1.102 31 L HN 0.758 nan 8.230 nan 0.000 0.473 32 Q N 0.690 120.486 119.800 -0.006 0.000 2.452 32 Q HA -0.282 4.058 4.340 -0.000 0.000 0.248 32 Q C -0.281 175.715 176.000 -0.007 0.000 0.874 32 Q CA 1.038 56.838 55.803 -0.005 0.000 1.208 32 Q CB -1.596 27.140 28.738 -0.002 0.000 1.569 32 Q HN 0.795 nan 8.270 nan 0.000 0.579 33 Q N 0.942 120.736 119.800 -0.010 0.000 2.274 33 Q HA 0.160 4.500 4.340 -0.000 0.000 0.256 33 Q C 0.076 176.069 176.000 -0.012 0.000 0.927 33 Q CA -0.161 55.636 55.803 -0.010 0.000 0.939 33 Q CB 0.790 29.522 28.738 -0.010 0.000 1.201 33 Q HN 0.066 nan 8.270 nan 0.000 0.426 34 E N 2.512 122.705 120.200 -0.010 0.000 2.391 34 E HA 0.242 4.592 4.350 -0.000 0.000 0.255 34 E C -0.440 176.153 176.600 -0.012 0.000 1.187 34 E CA -0.164 56.229 56.400 -0.011 0.000 0.941 34 E CB 0.800 30.495 29.700 -0.008 0.000 1.010 34 E HN 0.379 nan 8.360 nan 0.000 0.458 35 R N 0.125 120.617 120.500 -0.013 0.000 3.179 35 R HA 0.145 4.485 4.340 -0.000 0.000 0.288 35 R C -2.117 174.175 176.300 -0.013 0.000 1.263 35 R CA -0.043 56.049 56.100 -0.013 0.000 1.013 35 R CB -0.016 30.275 30.300 -0.016 0.000 1.379 35 R HN 0.252 nan 8.270 nan 0.000 0.367 36 V N 5.824 125.731 119.914 -0.010 0.000 2.383 36 V HA 0.705 4.825 4.120 -0.000 0.000 0.275 36 V C -0.339 175.749 176.094 -0.009 0.000 1.036 36 V CA -0.540 61.754 62.300 -0.010 0.000 0.889 36 V CB 0.869 32.687 31.823 -0.008 0.000 0.985 36 V HN 0.568 nan 8.190 nan 0.000 0.459 37 L N 1.971 123.188 121.223 -0.010 0.000 2.671 37 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 37 L C -0.427 176.438 176.870 -0.009 0.000 1.021 37 L CA -1.205 53.629 54.840 -0.009 0.000 0.871 37 L CB 1.171 43.224 42.059 -0.010 0.000 1.472 37 L HN 0.523 nan 8.230 nan 0.000 0.410 38 E N 0.058 120.253 120.200 -0.007 0.000 2.442 38 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 38 E C -0.888 175.708 176.600 -0.007 0.000 1.004 38 E CA 0.048 56.444 56.400 -0.007 0.000 0.928 38 E CB 0.495 30.191 29.700 -0.006 0.000 0.937 38 E HN 0.572 nan 8.360 nan 0.000 0.446 39 D N 2.629 123.025 120.400 -0.006 0.000 2.517 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 39 D C -0.521 175.775 176.300 -0.006 0.000 1.158 39 D CA -0.067 53.929 54.000 -0.007 0.000 0.992 39 D CB -0.065 40.731 40.800 -0.006 0.000 1.058 39 D HN 0.399 nan 8.370 nan 0.000 0.516 40 T N 0.212 114.763 114.554 -0.006 0.000 2.936 40 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 40 T C -1.723 172.974 174.700 -0.005 0.000 1.003 40 T CA -1.741 60.356 62.100 -0.005 0.000 1.005 40 T CB 1.879 70.745 68.868 -0.005 0.000 1.097 40 T HN -0.124 nan 8.240 nan 0.000 0.532 41 P HA 0.038 nan 4.420 nan 0.000 0.215 41 P C 1.495 178.793 177.300 -0.004 0.000 1.153 41 P CA 1.492 64.590 63.100 -0.004 0.000 0.853 41 P CB -0.264 31.434 31.700 -0.003 0.000 0.788 42 A N -0.973 121.844 122.820 -0.004 0.000 2.016 42 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 42 A C 2.062 179.642 177.584 -0.007 0.000 1.162 42 A CA 0.978 53.012 52.037 -0.005 0.000 0.662 42 A CB -1.264 17.734 19.000 -0.004 0.000 0.812 42 A HN 0.011 nan 8.150 nan 0.000 0.450 43 I N -0.001 120.565 120.570 -0.008 0.000 2.163 43 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 43 I C 2.494 178.603 176.117 -0.012 0.000 1.081 43 I CA 1.377 62.671 61.300 -0.010 0.000 1.353 43 I CB -1.339 36.655 38.000 -0.010 0.000 1.054 43 I HN 0.324 nan 8.210 nan 0.000 0.407 44 R N 0.415 120.908 120.500 -0.011 0.000 2.103 44 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 44 R C 2.401 178.694 176.300 -0.011 0.000 1.142 44 R CA 1.547 57.640 56.100 -0.011 0.000 0.960 44 R CB -0.872 29.423 30.300 -0.008 0.000 0.858 44 R HN 0.496 nan 8.270 nan 0.000 0.439 45 G N 0.479 109.274 108.800 -0.008 0.000 2.556 45 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 45 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 45 G C 1.048 175.942 174.900 -0.010 0.000 1.156 45 G CA 1.675 46.771 45.100 -0.007 0.000 0.766 45 G HN 0.404 nan 8.290 nan 0.000 0.583 46 N N -0.328 118.363 118.700 -0.015 0.000 2.092 46 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 46 N C 2.236 177.725 175.510 -0.036 0.000 1.040 46 N CA 1.238 54.274 53.050 -0.023 0.000 0.845 46 N CB -0.175 38.298 38.487 -0.024 0.000 1.017 46 N HN 0.138 nan 8.380 nan 0.000 0.426 47 V N 1.253 121.146 119.914 -0.035 0.000 2.527 47 V HA -0.258 3.862 4.120 -0.000 0.000 0.255 47 V C 2.069 178.136 176.094 -0.045 0.000 1.081 47 V CA 1.632 63.905 62.300 -0.045 0.000 1.092 47 V CB -0.676 31.127 31.823 -0.034 0.000 0.673 47 V HN 0.317 nan 8.190 nan 0.000 0.470 48 E N 0.808 120.991 120.200 -0.027 0.000 2.017 48 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 48 E C 2.240 178.835 176.600 -0.009 0.000 0.997 48 E CA 1.545 57.938 56.400 -0.012 0.000 0.804 48 E CB -0.191 29.508 29.700 -0.002 0.000 0.757 48 E HN 0.617 nan 8.360 nan 0.000 0.448 49 K N -0.081 120.311 120.400 -0.013 0.000 2.020 49 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 49 K C 2.032 178.579 176.600 -0.088 0.000 1.050 49 K CA 1.793 58.082 56.287 0.003 0.000 0.929 49 K CB -0.610 31.888 32.500 -0.003 0.000 0.714 49 K HN 0.282 nan 8.250 nan 0.000 0.443 50 V N -0.967 118.835 119.914 -0.187 0.000 3.623 50 V HA 0.149 4.269 4.120 -0.000 0.000 0.274 50 V C 1.920 177.773 176.094 -0.401 0.000 1.244 50 V CA 0.857 62.925 62.300 -0.387 0.000 1.182 50 V CB -0.833 30.838 31.823 -0.253 0.000 0.925 50 V HN 0.229 nan 8.190 nan 0.000 0.462 51 A N 2.141 124.830 122.820 -0.219 0.000 1.903 51 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 51 A C 1.939 179.454 177.584 -0.115 0.000 1.191 51 A CA 2.493 54.472 52.037 -0.097 0.000 0.638 51 A CB -1.307 17.707 19.000 0.023 0.000 0.823 51 A HN 1.034 nan 8.150 nan 0.000 0.451 52 H N -2.107 116.898 119.070 -0.108 0.000 2.566 52 H HA 0.343 4.899 4.556 -0.000 0.000 0.277 52 H C 0.460 175.705 175.328 -0.140 0.000 1.046 52 H CA 0.705 56.687 56.048 -0.110 0.000 1.172 52 H CB -0.280 29.412 29.762 -0.117 0.000 1.319 52 H HN 0.376 nan 8.280 nan 0.000 0.621 53 L N 0.058 121.102 121.223 -0.298 0.000 3.217 53 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 53 L C -0.382 176.408 176.870 -0.133 0.000 1.202 53 L CA -0.268 54.439 54.840 -0.222 0.000 1.027 53 L CB 1.302 43.160 42.059 -0.333 0.000 1.427 53 L HN 0.298 nan 8.230 nan 0.000 0.600 54 V N -3.496 116.349 119.914 -0.115 0.000 3.012 54 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 54 V C -0.826 175.238 176.094 -0.049 0.000 1.166 54 V CA -0.865 61.389 62.300 -0.076 0.000 0.974 54 V CB 2.439 34.211 31.823 -0.085 0.000 1.040 54 V HN -0.057 nan 8.190 nan 0.000 0.428 55 R N 1.873 122.354 120.500 -0.033 0.000 2.393 55 R HA 0.759 5.099 4.340 -0.000 0.000 0.310 55 R C -0.886 175.401 176.300 -0.021 0.000 0.968 55 R CA -1.032 55.055 56.100 -0.022 0.000 0.867 55 R CB 1.675 31.967 30.300 -0.013 0.000 1.124 55 R HN 0.748 nan 8.270 nan 0.000 0.450 56 V N 4.239 124.142 119.914 -0.018 0.000 2.370 56 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 56 V C 0.626 176.713 176.094 -0.011 0.000 1.029 56 V CA -0.623 61.667 62.300 -0.016 0.000 0.870 56 V CB 1.343 33.155 31.823 -0.017 0.000 0.984 56 V HN 0.574 nan 8.190 nan 0.000 0.451 57 E N 3.276 123.470 120.200 -0.011 0.000 2.302 57 E HA 0.683 5.033 4.350 -0.000 0.000 0.255 57 E C -1.079 175.516 176.600 -0.008 0.000 1.099 57 E CA -0.630 55.766 56.400 -0.008 0.000 0.929 57 E CB 2.274 31.969 29.700 -0.007 0.000 1.203 57 E HN 0.402 nan 8.360 nan 0.000 0.459 58 V N 0.490 120.400 119.914 -0.006 0.000 2.577 58 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 58 V C -0.098 175.993 176.094 -0.005 0.000 1.042 58 V CA -0.704 61.592 62.300 -0.006 0.000 0.872 58 V CB 1.492 33.312 31.823 -0.005 0.000 0.998 58 V HN 0.450 nan 8.190 nan 0.000 0.423 59 V N 0.000 119.911 119.914 -0.005 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 59 V CB 0.000 31.820 31.823 -0.005 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000