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 3kiy_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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.055 nan 4.420 nan 0.000 0.238 2 P C -0.816 176.480 177.300 -0.006 0.000 1.649 2 P CA 0.230 63.327 63.100 -0.005 0.000 0.960 2 P CB -0.613 31.085 31.700 -0.004 0.000 1.911 3 R N 0.689 121.185 120.500 -0.006 0.000 2.442 3 R HA -0.062 4.278 4.340 -0.000 0.000 0.274 3 R C 0.467 176.762 176.300 -0.009 0.000 0.944 3 R CA 0.358 56.453 56.100 -0.007 0.000 1.097 3 R CB -0.239 30.057 30.300 -0.007 0.000 0.847 3 R HN 0.390 nan 8.270 nan 0.000 0.430 4 L N 2.957 124.174 121.223 -0.010 0.000 2.282 4 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 4 L C 0.454 177.315 176.870 -0.014 0.000 1.033 4 L CA -0.479 54.353 54.840 -0.013 0.000 0.807 4 L CB 1.405 43.455 42.059 -0.014 0.000 1.209 4 L HN 0.549 nan 8.230 nan 0.000 0.423 5 K N 4.567 124.958 120.400 -0.015 0.000 2.357 5 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 5 K C -0.744 175.844 176.600 -0.020 0.000 1.069 5 K CA -0.489 55.788 56.287 -0.016 0.000 0.994 5 K CB 1.019 33.511 32.500 -0.013 0.000 1.411 5 K HN 0.504 nan 8.250 nan 0.000 0.450 6 V N 0.967 120.866 119.914 -0.024 0.000 2.607 6 V HA 0.452 4.572 4.120 -0.000 0.000 0.289 6 V C -0.554 175.520 176.094 -0.032 0.000 1.053 6 V CA -0.538 61.743 62.300 -0.032 0.000 0.996 6 V CB 1.220 33.020 31.823 -0.039 0.000 0.995 6 V HN 0.734 nan 8.190 nan 0.000 0.476 7 K N 5.896 126.275 120.400 -0.035 0.000 2.616 7 K HA 0.364 4.684 4.320 -0.000 0.000 0.241 7 K C -0.745 175.830 176.600 -0.042 0.000 0.961 7 K CA -0.799 55.468 56.287 -0.033 0.000 0.942 7 K CB 1.499 33.984 32.500 -0.025 0.000 1.153 7 K HN 0.939 nan 8.250 nan 0.000 0.452 8 L N 6.414 127.608 121.223 -0.048 0.000 2.660 8 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 8 L C 0.108 176.949 176.870 -0.049 0.000 1.194 8 L CA 0.885 55.688 54.840 -0.061 0.000 0.945 8 L CB 0.564 42.586 42.059 -0.062 0.000 1.212 8 L HN 0.649 nan 8.230 nan 0.000 0.490 9 V N 1.928 121.810 119.914 -0.053 0.000 3.253 9 V HA 0.421 4.541 4.120 -0.000 0.000 0.320 9 V C 0.396 176.473 176.094 -0.029 0.000 1.442 9 V CA -0.328 61.952 62.300 -0.034 0.000 1.097 9 V CB -0.005 31.803 31.823 -0.025 0.000 1.008 9 V HN 0.758 nan 8.190 nan 0.000 0.463 10 K N 1.085 121.456 120.400 -0.048 0.000 2.565 10 K HA 0.430 4.750 4.320 -0.000 0.000 0.249 10 K C -0.532 176.041 176.600 -0.045 0.000 0.958 10 K CA -0.169 56.099 56.287 -0.031 0.000 0.806 10 K CB 2.377 34.860 32.500 -0.029 0.000 1.194 10 K HN 0.225 nan 8.250 nan 0.000 0.434 11 S N 4.153 119.857 115.700 0.006 0.000 2.575 11 S HA 0.049 4.519 4.470 -0.000 0.000 0.295 11 S C -1.206 173.424 174.600 0.050 0.000 1.267 11 S CA -0.827 57.388 58.200 0.026 0.000 1.074 11 S CB 0.530 63.764 63.200 0.055 0.000 0.829 11 S HN 0.458 nan 8.310 nan 0.000 0.497 12 P HA 0.102 nan 4.420 nan 0.000 0.245 12 P C 0.046 177.520 177.300 0.289 0.000 1.206 12 P CA 0.185 63.320 63.100 0.059 0.000 0.781 12 P CB -0.150 31.537 31.700 -0.023 0.000 0.994 13 I N 0.776 121.460 120.570 0.190 0.000 2.691 13 I HA 0.145 4.314 4.170 -0.000 0.000 0.288 13 I C 1.501 177.709 176.117 0.152 0.000 1.143 13 I CA 1.019 62.405 61.300 0.143 0.000 1.364 13 I CB -0.968 37.083 38.000 0.085 0.000 1.435 13 I HN 0.139 nan 8.210 nan 0.000 0.551 14 G N 4.297 113.169 108.800 0.120 0.000 2.624 14 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.190 14 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.190 14 G C -0.079 174.763 174.900 -0.097 0.000 1.008 14 G CA -0.692 44.398 45.100 -0.017 0.000 0.731 14 G HN 0.408 nan 8.290 nan 0.000 0.478 15 Y N 1.676 121.995 120.300 0.031 0.000 2.316 15 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 15 Y C -1.594 174.326 175.900 0.033 0.000 1.267 15 Y CA -2.054 56.072 58.100 0.042 0.000 1.311 15 Y CB 0.325 38.836 38.460 0.085 0.000 1.267 15 Y HN -0.040 nan 8.280 nan 0.000 0.516 16 P HA -0.086 nan 4.420 nan 0.000 0.269 16 P C 0.383 177.741 177.300 0.098 0.000 1.205 16 P CA 0.003 63.165 63.100 0.103 0.000 0.780 16 P CB 0.777 32.534 31.700 0.095 0.000 0.858 17 K N 2.028 122.465 120.400 0.062 0.000 2.009 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 17 K C 1.531 178.160 176.600 0.048 0.000 1.049 17 K CA 2.115 58.431 56.287 0.049 0.000 0.929 17 K CB -1.266 31.254 32.500 0.033 0.000 0.714 17 K HN 0.671 nan 8.250 nan 0.000 0.440 18 D N 1.060 121.489 120.400 0.047 0.000 2.172 18 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 18 D C 1.544 177.870 176.300 0.044 0.000 0.999 18 D CA 1.471 55.496 54.000 0.041 0.000 0.856 18 D CB -0.369 40.455 40.800 0.041 0.000 0.934 18 D HN 0.375 nan 8.370 nan 0.000 0.453 19 Q N -0.022 119.820 119.800 0.070 0.000 2.187 19 Q HA 0.017 4.357 4.340 -0.000 0.000 0.199 19 Q C 2.135 178.148 176.000 0.022 0.000 0.957 19 Q CA 0.661 56.499 55.803 0.059 0.000 0.857 19 Q CB 0.026 28.841 28.738 0.129 0.000 0.929 19 Q HN 0.314 nan 8.270 nan 0.000 0.453 20 K N 0.150 120.575 120.400 0.041 0.000 2.366 20 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 20 K C 1.789 178.394 176.600 0.008 0.000 1.044 20 K CA 0.580 56.880 56.287 0.022 0.000 0.973 20 K CB 0.160 32.684 32.500 0.040 0.000 0.767 20 K HN 0.111 nan 8.250 nan 0.000 0.475 21 A N 1.103 123.930 122.820 0.012 0.000 1.855 21 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 21 A C 2.309 179.890 177.584 -0.004 0.000 1.195 21 A CA 1.341 53.382 52.037 0.006 0.000 0.610 21 A CB -0.625 18.381 19.000 0.011 0.000 0.837 21 A HN 0.274 nan 8.150 nan 0.000 0.444 22 A N 0.033 122.849 122.820 -0.006 0.000 1.927 22 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 22 A C 2.165 179.732 177.584 -0.028 0.000 1.185 22 A CA 1.705 53.731 52.037 -0.017 0.000 0.639 22 A CB -0.772 18.215 19.000 -0.021 0.000 0.820 22 A HN 0.486 nan 8.150 nan 0.000 0.451 23 L N -0.926 120.275 121.223 -0.036 0.000 2.079 23 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 23 L C 2.681 179.533 176.870 -0.029 0.000 1.081 23 L CA 2.090 56.904 54.840 -0.044 0.000 0.752 23 L CB -0.390 41.638 42.059 -0.050 0.000 0.896 23 L HN 0.542 nan 8.230 nan 0.000 0.433 24 K N 0.057 120.446 120.400 -0.019 0.000 2.155 24 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 24 K C 2.079 178.671 176.600 -0.013 0.000 1.052 24 K CA 1.001 57.280 56.287 -0.013 0.000 0.948 24 K CB 0.052 32.548 32.500 -0.007 0.000 0.728 24 K HN 0.252 nan 8.250 nan 0.000 0.448 25 A N 1.256 124.068 122.820 -0.013 0.000 1.898 25 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 25 A C 1.903 179.478 177.584 -0.015 0.000 1.181 25 A CA 1.050 53.080 52.037 -0.012 0.000 0.620 25 A CB -0.497 18.496 19.000 -0.011 0.000 0.819 25 A HN 0.316 nan 8.150 nan 0.000 0.442 26 L N -0.647 120.563 121.223 -0.021 0.000 2.610 26 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 26 L C 1.608 178.465 176.870 -0.022 0.000 1.149 26 L CA 0.442 55.268 54.840 -0.024 0.000 0.872 26 L CB -0.701 41.338 42.059 -0.033 0.000 0.992 26 L HN 0.596 nan 8.230 nan 0.000 0.447 27 G N 1.066 109.854 108.800 -0.019 0.000 2.225 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 27 G C 0.107 174.996 174.900 -0.019 0.000 1.024 27 G CA -0.066 45.024 45.100 -0.016 0.000 0.784 27 G HN 0.293 nan 8.290 nan 0.000 0.507 28 L N -0.247 120.961 121.223 -0.025 0.000 2.255 28 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 28 L C 1.672 178.527 176.870 -0.025 0.000 1.046 28 L CA -0.905 53.918 54.840 -0.028 0.000 0.816 28 L CB 0.893 42.928 42.059 -0.040 0.000 1.197 28 L HN 0.156 nan 8.230 nan 0.000 0.427 29 R N 2.427 122.915 120.500 -0.019 0.000 2.009 29 R HA 0.247 4.587 4.340 -0.000 0.000 0.206 29 R C 0.492 176.783 176.300 -0.014 0.000 1.356 29 R CA 0.031 56.122 56.100 -0.015 0.000 1.088 29 R CB 0.212 30.506 30.300 -0.010 0.000 0.959 29 R HN 0.556 nan 8.270 nan 0.000 0.469 30 R N 0.869 121.361 120.500 -0.013 0.000 2.541 30 R HA 0.344 4.684 4.340 -0.000 0.000 0.263 30 R C 0.205 176.496 176.300 -0.015 0.000 1.112 30 R CA -0.589 55.505 56.100 -0.011 0.000 1.170 30 R CB 0.462 30.757 30.300 -0.008 0.000 1.167 30 R HN 0.029 nan 8.270 nan 0.000 0.582 31 L N 1.886 123.102 121.223 -0.012 0.000 2.418 31 L HA 0.005 4.345 4.340 -0.000 0.000 0.265 31 L C 0.436 177.298 176.870 -0.014 0.000 1.143 31 L CA 0.135 54.966 54.840 -0.015 0.000 0.809 31 L CB 0.809 42.862 42.059 -0.010 0.000 1.124 31 L HN 0.722 nan 8.230 nan 0.000 0.456 32 Q N -0.289 119.500 119.800 -0.018 0.000 2.282 32 Q HA -0.276 4.064 4.340 -0.000 0.000 0.182 32 Q C 0.233 176.224 176.000 -0.016 0.000 0.609 32 Q CA 1.171 56.965 55.803 -0.015 0.000 1.397 32 Q CB -1.219 27.513 28.738 -0.010 0.000 1.458 32 Q HN 0.779 nan 8.270 nan 0.000 0.852 33 Q N 1.575 121.364 119.800 -0.017 0.000 2.271 33 Q HA 0.135 4.475 4.340 -0.000 0.000 0.273 33 Q C -0.414 175.575 176.000 -0.020 0.000 1.051 33 Q CA 0.521 56.314 55.803 -0.017 0.000 0.901 33 Q CB 0.466 29.194 28.738 -0.017 0.000 1.174 33 Q HN 0.182 nan 8.270 nan 0.000 0.385 34 E N 3.886 124.076 120.200 -0.017 0.000 2.283 34 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 34 E C -0.674 175.915 176.600 -0.018 0.000 1.045 34 E CA -0.633 55.755 56.400 -0.018 0.000 0.884 34 E CB 1.400 31.090 29.700 -0.015 0.000 1.106 34 E HN 0.428 nan 8.360 nan 0.000 0.408 35 R N 0.925 121.414 120.500 -0.019 0.000 2.542 35 R HA 0.187 4.527 4.340 -0.000 0.000 0.284 35 R C -1.317 174.973 176.300 -0.017 0.000 1.167 35 R CA -0.466 55.624 56.100 -0.017 0.000 1.000 35 R CB 1.723 32.012 30.300 -0.019 0.000 1.229 35 R HN 0.445 nan 8.270 nan 0.000 0.416 36 V N 2.350 122.255 119.914 -0.014 0.000 2.432 36 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 36 V C -0.053 176.034 176.094 -0.012 0.000 1.043 36 V CA -0.507 61.785 62.300 -0.013 0.000 0.925 36 V CB 0.957 32.773 31.823 -0.011 0.000 0.985 36 V HN 0.570 nan 8.190 nan 0.000 0.466 37 L N 2.109 123.325 121.223 -0.013 0.000 2.183 37 L HA 0.682 5.022 4.340 -0.000 0.000 0.253 37 L C 0.706 177.569 176.870 -0.010 0.000 1.048 37 L CA -1.026 53.807 54.840 -0.012 0.000 0.890 37 L CB 1.221 43.272 42.059 -0.014 0.000 1.476 37 L HN 0.506 nan 8.230 nan 0.000 0.455 38 E N 0.308 120.502 120.200 -0.009 0.000 4.556 38 E HA -0.038 4.312 4.350 -0.000 0.000 0.530 38 E C -0.518 176.077 176.600 -0.008 0.000 1.427 38 E CA 0.519 56.914 56.400 -0.008 0.000 3.438 38 E CB 0.218 29.913 29.700 -0.007 0.000 1.625 38 E HN 0.627 nan 8.360 nan 0.000 0.559 39 D N -1.197 119.198 120.400 -0.007 0.000 2.530 39 D HA 0.017 4.657 4.640 -0.000 0.000 0.253 39 D C -0.390 175.906 176.300 -0.006 0.000 1.338 39 D CA 0.053 54.049 54.000 -0.007 0.000 0.806 39 D CB 0.371 41.167 40.800 -0.006 0.000 1.160 39 D HN 0.234 nan 8.370 nan 0.000 0.514 40 T N 0.187 114.737 114.554 -0.006 0.000 2.906 40 T HA 0.016 4.366 4.350 -0.000 0.000 0.329 40 T C -1.485 173.212 174.700 -0.005 0.000 1.091 40 T CA -0.690 61.408 62.100 -0.005 0.000 1.127 40 T CB 1.107 69.972 68.868 -0.004 0.000 1.035 40 T HN -0.142 nan 8.240 nan 0.000 0.547 41 P HA 0.020 nan 4.420 nan 0.000 0.221 41 P C 0.977 178.275 177.300 -0.003 0.000 1.145 41 P CA 1.163 64.262 63.100 -0.003 0.000 0.795 41 P CB -0.031 31.668 31.700 -0.001 0.000 0.775 42 A N -1.228 121.590 122.820 -0.004 0.000 1.984 42 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 42 A C 1.854 179.435 177.584 -0.006 0.000 1.173 42 A CA 0.845 52.880 52.037 -0.004 0.000 0.673 42 A CB -0.880 18.118 19.000 -0.003 0.000 0.830 42 A HN 0.025 nan 8.150 nan 0.000 0.453 43 I N -0.594 119.972 120.570 -0.008 0.000 3.419 43 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 43 I C 2.152 178.261 176.117 -0.013 0.000 1.268 43 I CA 0.862 62.156 61.300 -0.011 0.000 1.414 43 I CB -0.765 37.229 38.000 -0.010 0.000 1.074 43 I HN 0.361 nan 8.210 nan 0.000 0.457 44 R N 0.516 121.009 120.500 -0.010 0.000 2.128 44 R HA 0.046 4.386 4.340 -0.000 0.000 0.211 44 R C 2.324 178.617 176.300 -0.011 0.000 1.067 44 R CA 0.979 57.072 56.100 -0.011 0.000 1.010 44 R CB -0.290 30.005 30.300 -0.008 0.000 0.922 44 R HN 0.274 nan 8.270 nan 0.000 0.457 45 G N 0.270 109.066 108.800 -0.007 0.000 2.442 45 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 45 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 45 G C 1.069 175.964 174.900 -0.008 0.000 1.141 45 G CA 1.086 46.184 45.100 -0.004 0.000 0.763 45 G HN 0.408 nan 8.290 nan 0.000 0.554 46 N N -0.448 118.245 118.700 -0.013 0.000 2.331 46 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 46 N C 2.071 177.560 175.510 -0.035 0.000 1.019 46 N CA 0.599 53.638 53.050 -0.020 0.000 0.881 46 N CB 0.111 38.587 38.487 -0.020 0.000 0.972 46 N HN 0.228 nan 8.380 nan 0.000 0.435 47 V N 0.939 120.832 119.914 -0.035 0.000 2.788 47 V HA -0.044 4.076 4.120 -0.000 0.000 0.251 47 V C 1.856 177.921 176.094 -0.049 0.000 1.068 47 V CA 1.133 63.404 62.300 -0.048 0.000 1.090 47 V CB -0.229 31.571 31.823 -0.038 0.000 0.710 47 V HN 0.240 nan 8.190 nan 0.000 0.467 48 E N 0.710 120.894 120.200 -0.027 0.000 2.112 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 48 E C 2.108 178.705 176.600 -0.005 0.000 0.979 48 E CA 0.798 57.191 56.400 -0.012 0.000 0.814 48 E CB -0.055 29.646 29.700 0.002 0.000 0.762 48 E HN 0.574 nan 8.360 nan 0.000 0.460 49 K N 1.222 121.617 120.400 -0.009 0.000 2.026 49 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 49 K C 1.691 178.272 176.600 -0.031 0.000 1.048 49 K CA 1.563 57.857 56.287 0.011 0.000 0.929 49 K CB 0.161 32.665 32.500 0.007 0.000 0.713 49 K HN 0.089 nan 8.250 nan 0.000 0.439 50 V N -1.970 117.853 119.914 -0.152 0.000 3.110 50 V HA 0.376 4.496 4.120 -0.000 0.000 0.368 50 V C 1.283 177.093 176.094 -0.474 0.000 1.332 50 V CA 0.300 62.359 62.300 -0.401 0.000 1.287 50 V CB -0.175 31.474 31.823 -0.290 0.000 1.277 50 V HN 0.247 nan 8.190 nan 0.000 0.502 51 A N 1.987 124.643 122.820 -0.273 0.000 1.927 51 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 51 A C 1.969 179.458 177.584 -0.159 0.000 1.185 51 A CA 2.572 54.525 52.037 -0.140 0.000 0.639 51 A CB -1.029 17.971 19.000 -0.001 0.000 0.820 51 A HN 1.046 nan 8.150 nan 0.000 0.451 52 H N -1.644 117.400 119.070 -0.042 0.000 2.559 52 H HA 0.301 4.857 4.556 -0.000 0.000 0.273 52 H C 1.257 176.530 175.328 -0.091 0.000 1.000 52 H CA 1.107 57.131 56.048 -0.041 0.000 1.195 52 H CB -0.322 29.442 29.762 0.002 0.000 1.368 52 H HN 0.436 nan 8.280 nan 0.000 0.592 53 L N -0.208 120.784 121.223 -0.385 0.000 2.609 53 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 53 L C 0.008 176.773 176.870 -0.175 0.000 1.064 53 L CA -0.209 54.464 54.840 -0.278 0.000 0.873 53 L CB 0.728 42.544 42.059 -0.406 0.000 1.139 53 L HN 0.082 nan 8.230 nan 0.000 0.490 54 V N 0.165 119.972 119.914 -0.178 0.000 2.850 54 V HA 0.392 4.512 4.120 -0.000 0.000 0.315 54 V C -0.299 175.750 176.094 -0.076 0.000 1.064 54 V CA -0.709 61.523 62.300 -0.113 0.000 0.979 54 V CB 2.107 33.862 31.823 -0.113 0.000 1.039 54 V HN 0.179 nan 8.190 nan 0.000 0.452 55 R N 1.612 122.081 120.500 -0.053 0.000 2.393 55 R HA 0.726 5.066 4.340 -0.000 0.000 0.315 55 R C -1.682 174.599 176.300 -0.032 0.000 0.952 55 R CA -0.314 55.765 56.100 -0.034 0.000 0.842 55 R CB 1.727 32.013 30.300 -0.025 0.000 1.163 55 R HN 0.569 nan 8.270 nan 0.000 0.450 56 V N 3.169 123.066 119.914 -0.027 0.000 2.630 56 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 56 V C -0.043 176.041 176.094 -0.017 0.000 1.046 56 V CA -0.669 61.616 62.300 -0.024 0.000 0.934 56 V CB 1.698 33.507 31.823 -0.025 0.000 1.003 56 V HN 0.860 nan 8.190 nan 0.000 0.451 57 E N 1.399 121.590 120.200 -0.015 0.000 2.431 57 E HA 0.801 5.151 4.350 -0.000 0.000 0.268 57 E C -1.967 174.626 176.600 -0.011 0.000 0.953 57 E CA -0.694 55.699 56.400 -0.011 0.000 0.810 57 E CB 2.592 32.285 29.700 -0.011 0.000 1.369 57 E HN 0.466 nan 8.360 nan 0.000 0.440 58 V N 1.291 121.200 119.914 -0.009 0.000 2.482 58 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 58 V C -0.434 175.656 176.094 -0.007 0.000 1.026 58 V CA -0.711 61.584 62.300 -0.008 0.000 0.856 58 V CB 0.918 32.737 31.823 -0.007 0.000 1.001 58 V HN 0.441 nan 8.190 nan 0.000 0.424 59 V N 0.000 119.910 119.914 -0.007 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000