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 3ohj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA -0.004 nan 4.420 nan 0.000 0.243 2 P C -0.809 176.486 177.300 -0.007 0.000 1.134 2 P CA 0.670 63.767 63.100 -0.006 0.000 1.109 2 P CB -0.280 31.417 31.700 -0.005 0.000 1.140 3 R N 2.190 122.686 120.500 -0.007 0.000 2.774 3 R HA 0.374 4.714 4.340 -0.000 0.000 0.269 3 R C 0.581 176.875 176.300 -0.010 0.000 1.068 3 R CA -0.556 55.539 56.100 -0.008 0.000 1.180 3 R CB 0.237 30.532 30.300 -0.008 0.000 1.077 3 R HN 0.400 nan 8.270 nan 0.000 0.513 4 L N 1.156 122.372 121.223 -0.012 0.000 2.325 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 4 L C 0.047 176.908 176.870 -0.014 0.000 1.023 4 L CA -0.618 54.214 54.840 -0.014 0.000 0.811 4 L CB 1.497 43.546 42.059 -0.017 0.000 1.249 4 L HN 0.449 nan 8.230 nan 0.000 0.431 5 K N 2.567 122.958 120.400 -0.015 0.000 2.293 5 K HA 0.553 4.873 4.320 -0.000 0.000 0.267 5 K C -1.411 175.177 176.600 -0.019 0.000 1.010 5 K CA -0.506 55.772 56.287 -0.015 0.000 0.875 5 K CB 1.289 33.782 32.500 -0.012 0.000 1.106 5 K HN 0.363 nan 8.250 nan 0.000 0.450 6 V N 4.414 124.315 119.914 -0.022 0.000 2.448 6 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 6 V C -0.496 175.582 176.094 -0.027 0.000 1.025 6 V CA -0.885 61.398 62.300 -0.028 0.000 0.859 6 V CB 1.399 33.202 31.823 -0.034 0.000 0.988 6 V HN 0.692 nan 8.190 nan 0.000 0.431 7 K N 4.413 124.796 120.400 -0.029 0.000 2.413 7 K HA 0.498 4.818 4.320 -0.000 0.000 0.257 7 K C -0.944 175.637 176.600 -0.031 0.000 0.946 7 K CA -0.735 55.538 56.287 -0.025 0.000 0.823 7 K CB 1.780 34.269 32.500 -0.018 0.000 1.109 7 K HN 0.684 nan 8.250 nan 0.000 0.427 8 L N 6.714 127.918 121.223 -0.031 0.000 2.485 8 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 8 L C 0.877 177.733 176.870 -0.023 0.000 1.124 8 L CA 0.020 54.839 54.840 -0.035 0.000 0.888 8 L CB 0.757 42.798 42.059 -0.030 0.000 1.217 8 L HN 0.695 nan 8.230 nan 0.000 0.464 9 V N 1.642 121.541 119.914 -0.025 0.000 3.635 9 V HA 0.264 4.384 4.120 -0.000 0.000 0.266 9 V C 0.378 176.473 176.094 0.002 0.000 1.316 9 V CA -0.049 62.245 62.300 -0.010 0.000 1.060 9 V CB 0.156 31.975 31.823 -0.008 0.000 0.820 9 V HN 0.731 nan 8.190 nan 0.000 0.447 10 K N 1.307 121.706 120.400 -0.003 0.000 2.545 10 K HA 0.515 4.835 4.320 -0.000 0.000 0.252 10 K C -0.182 176.438 176.600 0.034 0.000 0.948 10 K CA -0.118 56.185 56.287 0.027 0.000 0.827 10 K CB 1.909 34.437 32.500 0.045 0.000 1.128 10 K HN 0.231 nan 8.250 nan 0.000 0.429 11 S N 4.327 120.066 115.700 0.064 0.000 2.573 11 S HA 0.060 4.530 4.470 -0.000 0.000 0.297 11 S C -1.415 173.290 174.600 0.176 0.000 1.280 11 S CA -0.744 57.508 58.200 0.088 0.000 1.061 11 S CB 0.507 63.758 63.200 0.085 0.000 0.812 11 S HN 0.672 nan 8.310 nan 0.000 0.500 12 P HA 0.196 nan 4.420 nan 0.000 0.257 12 P C -0.053 177.434 177.300 0.310 0.000 1.241 12 P CA -0.231 63.037 63.100 0.280 0.000 0.816 12 P CB -0.096 31.666 31.700 0.103 0.000 1.150 13 I N 1.648 122.323 120.570 0.176 0.000 3.076 13 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 13 I C 1.701 177.860 176.117 0.069 0.000 1.204 13 I CA 1.295 62.656 61.300 0.101 0.000 1.370 13 I CB -1.894 36.142 38.000 0.061 0.000 1.444 13 I HN 0.286 nan 8.210 nan 0.000 0.549 14 G N 5.115 113.936 108.800 0.034 0.000 2.296 14 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.188 14 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.188 14 G C -0.034 174.738 174.900 -0.213 0.000 1.000 14 G CA -0.626 44.408 45.100 -0.109 0.000 0.672 14 G HN 0.441 nan 8.290 nan 0.000 0.483 15 Y N 1.104 121.420 120.300 0.026 0.000 2.432 15 Y HA 0.588 5.138 4.550 -0.000 0.000 0.322 15 Y C -1.765 174.153 175.900 0.031 0.000 1.246 15 Y CA -2.183 55.938 58.100 0.035 0.000 1.268 15 Y CB 0.837 39.345 38.460 0.079 0.000 1.276 15 Y HN -0.061 nan 8.280 nan 0.000 0.499 16 P HA 0.012 nan 4.420 nan 0.000 0.270 16 P C 0.216 177.574 177.300 0.097 0.000 1.223 16 P CA -0.262 62.904 63.100 0.110 0.000 0.785 16 P CB 0.791 32.547 31.700 0.095 0.000 0.923 17 K N 2.033 122.470 120.400 0.062 0.000 2.032 17 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 17 K C 1.475 178.102 176.600 0.044 0.000 1.054 17 K CA 2.175 58.490 56.287 0.047 0.000 0.941 17 K CB -1.365 31.155 32.500 0.032 0.000 0.720 17 K HN 0.655 nan 8.250 nan 0.000 0.449 18 D N 1.046 121.471 120.400 0.042 0.000 2.154 18 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 18 D C 1.780 178.099 176.300 0.032 0.000 1.003 18 D CA 1.604 55.624 54.000 0.034 0.000 0.849 18 D CB -0.587 40.235 40.800 0.036 0.000 0.942 18 D HN 0.403 nan 8.370 nan 0.000 0.446 19 Q N 0.481 120.313 119.800 0.052 0.000 2.170 19 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 19 Q C 2.265 178.271 176.000 0.010 0.000 0.976 19 Q CA 0.991 56.811 55.803 0.029 0.000 0.858 19 Q CB -0.029 28.748 28.738 0.065 0.000 0.907 19 Q HN 0.400 nan 8.270 nan 0.000 0.433 20 K N 0.145 120.567 120.400 0.037 0.000 2.217 20 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 20 K C 1.998 178.604 176.600 0.010 0.000 1.051 20 K CA 0.849 57.152 56.287 0.026 0.000 0.952 20 K CB 0.030 32.556 32.500 0.044 0.000 0.736 20 K HN 0.118 nan 8.250 nan 0.000 0.453 21 A N 1.836 124.663 122.820 0.011 0.000 1.872 21 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 21 A C 2.433 180.013 177.584 -0.007 0.000 1.187 21 A CA 1.491 53.531 52.037 0.004 0.000 0.614 21 A CB -0.663 18.341 19.000 0.008 0.000 0.826 21 A HN 0.260 nan 8.150 nan 0.000 0.442 22 A N 0.283 123.096 122.820 -0.013 0.000 1.881 22 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 22 A C 2.161 179.725 177.584 -0.033 0.000 1.215 22 A CA 1.983 54.004 52.037 -0.027 0.000 0.648 22 A CB -1.012 17.963 19.000 -0.042 0.000 0.832 22 A HN 0.527 nan 8.150 nan 0.000 0.455 23 L N -1.076 120.124 121.223 -0.038 0.000 2.081 23 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 23 L C 2.626 179.483 176.870 -0.022 0.000 1.080 23 L CA 2.090 56.908 54.840 -0.036 0.000 0.754 23 L CB -0.480 41.558 42.059 -0.036 0.000 0.893 23 L HN 0.510 nan 8.230 nan 0.000 0.433 24 K N 0.334 120.726 120.400 -0.014 0.000 2.097 24 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 24 K C 2.126 178.720 176.600 -0.011 0.000 1.049 24 K CA 1.309 57.591 56.287 -0.009 0.000 0.933 24 K CB -0.110 32.388 32.500 -0.003 0.000 0.717 24 K HN 0.261 nan 8.250 nan 0.000 0.442 25 A N 0.732 123.544 122.820 -0.013 0.000 1.930 25 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 25 A C 1.964 179.539 177.584 -0.016 0.000 1.175 25 A CA 1.172 53.201 52.037 -0.013 0.000 0.627 25 A CB -0.518 18.473 19.000 -0.014 0.000 0.815 25 A HN 0.322 nan 8.150 nan 0.000 0.443 26 L N -1.076 120.134 121.223 -0.022 0.000 2.478 26 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 26 L C 1.641 178.499 176.870 -0.020 0.000 1.140 26 L CA 0.543 55.368 54.840 -0.025 0.000 0.842 26 L CB -0.569 41.469 42.059 -0.034 0.000 0.953 26 L HN 0.595 nan 8.230 nan 0.000 0.452 27 G N 1.006 109.796 108.800 -0.017 0.000 2.160 27 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 27 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 27 G C 0.019 174.910 174.900 -0.014 0.000 1.022 27 G CA -0.211 44.881 45.100 -0.013 0.000 0.741 27 G HN 0.256 nan 8.290 nan 0.000 0.508 28 L N 0.049 121.262 121.223 -0.018 0.000 2.272 28 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 28 L C 1.693 178.554 176.870 -0.014 0.000 1.045 28 L CA -0.834 53.994 54.840 -0.019 0.000 0.842 28 L CB 0.759 42.800 42.059 -0.029 0.000 1.224 28 L HN 0.212 nan 8.230 nan 0.000 0.430 29 R N 2.088 122.582 120.500 -0.009 0.000 2.039 29 R HA 0.206 4.546 4.340 -0.000 0.000 0.218 29 R C 0.319 176.618 176.300 -0.002 0.000 1.220 29 R CA 0.123 56.220 56.100 -0.004 0.000 0.993 29 R CB 0.151 30.449 30.300 -0.003 0.000 0.881 29 R HN 0.507 nan 8.270 nan 0.000 0.450 30 R N 1.309 121.808 120.500 -0.002 0.000 2.560 30 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 30 R C 0.168 176.467 176.300 -0.002 0.000 1.074 30 R CA -0.571 55.529 56.100 -0.000 0.000 1.140 30 R CB 0.657 30.957 30.300 0.000 0.000 1.073 30 R HN 0.044 nan 8.270 nan 0.000 0.527 31 L N 1.927 123.151 121.223 0.002 0.000 2.472 31 L HA -0.042 4.298 4.340 -0.000 0.000 0.260 31 L C 0.493 177.362 176.870 -0.002 0.000 1.209 31 L CA 0.215 55.055 54.840 0.001 0.000 0.817 31 L CB 0.419 42.482 42.059 0.007 0.000 1.106 31 L HN 0.736 nan 8.230 nan 0.000 0.479 32 Q N -0.137 119.661 119.800 -0.004 0.000 2.452 32 Q HA -0.259 4.081 4.340 -0.000 0.000 0.248 32 Q C -0.124 175.872 176.000 -0.007 0.000 0.874 32 Q CA 1.016 56.816 55.803 -0.004 0.000 1.208 32 Q CB -1.530 27.207 28.738 -0.001 0.000 1.569 32 Q HN 0.712 nan 8.270 nan 0.000 0.579 33 Q N 0.690 120.485 119.800 -0.009 0.000 2.274 33 Q HA 0.306 4.646 4.340 -0.000 0.000 0.256 33 Q C -0.653 175.339 176.000 -0.013 0.000 0.927 33 Q CA -0.042 55.755 55.803 -0.010 0.000 0.939 33 Q CB 0.770 29.502 28.738 -0.010 0.000 1.201 33 Q HN 0.145 nan 8.270 nan 0.000 0.426 34 E N 3.576 123.769 120.200 -0.011 0.000 2.197 34 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 34 E C -0.871 175.721 176.600 -0.013 0.000 0.995 34 E CA -0.378 56.015 56.400 -0.013 0.000 0.808 34 E CB 1.539 31.233 29.700 -0.010 0.000 1.093 34 E HN 0.361 nan 8.360 nan 0.000 0.394 35 R N 1.572 122.062 120.500 -0.015 0.000 2.628 35 R HA 0.336 4.676 4.340 -0.000 0.000 0.288 35 R C -1.263 175.029 176.300 -0.015 0.000 0.980 35 R CA -0.702 55.390 56.100 -0.015 0.000 0.891 35 R CB 1.670 31.960 30.300 -0.016 0.000 1.188 35 R HN 0.377 nan 8.270 nan 0.000 0.450 36 V N 2.938 122.845 119.914 -0.012 0.000 2.311 36 V HA 0.573 4.693 4.120 -0.000 0.000 0.275 36 V C -0.559 175.528 176.094 -0.011 0.000 1.022 36 V CA -0.697 61.596 62.300 -0.012 0.000 0.830 36 V CB 0.922 32.739 31.823 -0.010 0.000 1.012 36 V HN 0.525 nan 8.190 nan 0.000 0.452 37 L N 2.155 123.370 121.223 -0.013 0.000 2.341 37 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 37 L C 0.163 177.026 176.870 -0.011 0.000 1.009 37 L CA -0.974 53.858 54.840 -0.012 0.000 0.819 37 L CB 2.028 44.078 42.059 -0.015 0.000 1.323 37 L HN 0.522 nan 8.230 nan 0.000 0.425 38 E N 1.224 121.418 120.200 -0.010 0.000 2.529 38 E HA -0.091 4.259 4.350 -0.000 0.000 0.259 38 E C -0.661 175.933 176.600 -0.010 0.000 0.966 38 E CA 0.263 56.658 56.400 -0.009 0.000 0.937 38 E CB 0.324 30.020 29.700 -0.008 0.000 0.923 38 E HN 0.327 nan 8.360 nan 0.000 0.468 39 D N 3.052 123.447 120.400 -0.009 0.000 2.402 39 D HA 0.097 4.737 4.640 -0.000 0.000 0.235 39 D C -0.940 175.355 176.300 -0.009 0.000 1.226 39 D CA -0.037 53.958 54.000 -0.010 0.000 0.918 39 D CB -0.096 40.698 40.800 -0.009 0.000 1.043 39 D HN 0.358 nan 8.370 nan 0.000 0.506 40 T N 0.866 115.414 114.554 -0.009 0.000 2.906 40 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 40 T C -2.121 172.574 174.700 -0.008 0.000 1.075 40 T CA -1.900 60.195 62.100 -0.008 0.000 1.005 40 T CB 2.074 70.937 68.868 -0.007 0.000 1.136 40 T HN -0.130 nan 8.240 nan 0.000 0.498 41 P HA -0.047 nan 4.420 nan 0.000 0.215 41 P C 1.713 179.008 177.300 -0.008 0.000 1.153 41 P CA 1.815 64.911 63.100 -0.007 0.000 0.853 41 P CB -0.278 31.419 31.700 -0.005 0.000 0.788 42 A N 0.349 123.164 122.820 -0.008 0.000 1.852 42 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 42 A C 2.148 179.725 177.584 -0.012 0.000 1.215 42 A CA 2.283 54.315 52.037 -0.008 0.000 0.641 42 A CB -1.788 17.208 19.000 -0.007 0.000 0.838 42 A HN 0.033 nan 8.150 nan 0.000 0.450 43 I N -0.512 120.051 120.570 -0.012 0.000 2.194 43 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 43 I C 2.591 178.696 176.117 -0.019 0.000 1.093 43 I CA 1.824 63.114 61.300 -0.016 0.000 1.355 43 I CB -1.510 36.481 38.000 -0.015 0.000 1.046 43 I HN 0.378 nan 8.210 nan 0.000 0.413 44 R N 0.556 121.046 120.500 -0.016 0.000 2.083 44 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 44 R C 2.473 178.761 176.300 -0.021 0.000 1.137 44 R CA 1.628 57.717 56.100 -0.018 0.000 0.951 44 R CB -0.751 29.541 30.300 -0.013 0.000 0.851 44 R HN 0.497 nan 8.270 nan 0.000 0.434 45 G N 0.244 109.034 108.800 -0.017 0.000 2.442 45 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 45 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 45 G C 1.051 175.938 174.900 -0.023 0.000 1.141 45 G CA 1.162 46.253 45.100 -0.016 0.000 0.763 45 G HN 0.402 nan 8.290 nan 0.000 0.554 46 N N -0.252 118.431 118.700 -0.027 0.000 2.109 46 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 46 N C 2.329 177.805 175.510 -0.058 0.000 1.034 46 N CA 1.103 54.130 53.050 -0.038 0.000 0.846 46 N CB -0.098 38.369 38.487 -0.034 0.000 1.010 46 N HN 0.144 nan 8.380 nan 0.000 0.425 47 V N 2.207 122.089 119.914 -0.053 0.000 2.277 47 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 47 V C 2.110 178.160 176.094 -0.074 0.000 1.067 47 V CA 1.723 63.984 62.300 -0.065 0.000 1.047 47 V CB -0.705 31.089 31.823 -0.048 0.000 0.649 47 V HN 0.336 nan 8.190 nan 0.000 0.447 48 E N 0.330 120.499 120.200 -0.051 0.000 2.070 48 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 48 E C 2.220 178.787 176.600 -0.055 0.000 1.004 48 E CA 1.868 58.242 56.400 -0.042 0.000 0.805 48 E CB -0.340 29.347 29.700 -0.022 0.000 0.744 48 E HN 0.679 nan 8.360 nan 0.000 0.451 49 K N 0.934 121.299 120.400 -0.058 0.000 2.097 49 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 49 K C 1.723 178.245 176.600 -0.130 0.000 1.049 49 K CA 1.408 57.665 56.287 -0.050 0.000 0.933 49 K CB 0.212 32.691 32.500 -0.035 0.000 0.717 49 K HN 0.112 nan 8.250 nan 0.000 0.442 50 V N -2.418 117.351 119.914 -0.242 0.000 3.099 50 V HA 0.389 4.509 4.120 -0.000 0.000 0.356 50 V C 1.378 177.133 176.094 -0.566 0.000 1.364 50 V CA 0.250 62.242 62.300 -0.513 0.000 1.229 50 V CB -0.126 31.495 31.823 -0.337 0.000 1.227 50 V HN 0.207 nan 8.190 nan 0.000 0.493 51 A N 2.065 124.671 122.820 -0.358 0.000 1.954 51 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 51 A C 1.935 179.390 177.584 -0.214 0.000 1.199 51 A CA 2.833 54.749 52.037 -0.201 0.000 0.657 51 A CB -1.043 17.917 19.000 -0.067 0.000 0.823 51 A HN 1.050 nan 8.150 nan 0.000 0.463 52 H N -1.591 117.427 119.070 -0.087 0.000 2.556 52 H HA 0.380 4.936 4.556 -0.000 0.000 0.268 52 H C 1.069 176.328 175.328 -0.114 0.000 0.996 52 H CA 0.934 56.931 56.048 -0.084 0.000 1.157 52 H CB -0.371 29.346 29.762 -0.075 0.000 1.355 52 H HN 0.439 nan 8.280 nan 0.000 0.597 53 L N -0.104 120.963 121.223 -0.260 0.000 2.766 53 L HA 0.351 4.691 4.340 -0.000 0.000 0.242 53 L C -0.357 176.445 176.870 -0.113 0.000 1.136 53 L CA -0.287 54.452 54.840 -0.168 0.000 0.933 53 L CB 0.855 42.756 42.059 -0.262 0.000 1.241 53 L HN 0.074 nan 8.230 nan 0.000 0.522 54 V N -0.328 119.519 119.914 -0.113 0.000 3.102 54 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 54 V C -0.467 175.596 176.094 -0.052 0.000 1.135 54 V CA -0.757 61.494 62.300 -0.081 0.000 1.022 54 V CB 2.812 34.577 31.823 -0.098 0.000 1.056 54 V HN 0.111 nan 8.190 nan 0.000 0.436 55 R N 0.882 121.360 120.500 -0.038 0.000 2.480 55 R HA 0.734 5.074 4.340 -0.000 0.000 0.306 55 R C -1.646 174.638 176.300 -0.027 0.000 0.958 55 R CA -0.522 55.562 56.100 -0.027 0.000 0.861 55 R CB 2.126 32.415 30.300 -0.017 0.000 1.171 55 R HN 0.481 nan 8.270 nan 0.000 0.445 56 V N 2.222 122.121 119.914 -0.025 0.000 2.513 56 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 56 V C -0.140 175.944 176.094 -0.017 0.000 1.035 56 V CA -0.729 61.557 62.300 -0.023 0.000 0.889 56 V CB 1.830 33.637 31.823 -0.026 0.000 0.988 56 V HN 0.744 nan 8.190 nan 0.000 0.440 57 E N 2.997 123.188 120.200 -0.015 0.000 2.224 57 E HA 0.600 4.950 4.350 -0.000 0.000 0.265 57 E C -1.233 175.360 176.600 -0.011 0.000 0.878 57 E CA -0.593 55.801 56.400 -0.011 0.000 0.759 57 E CB 2.144 31.838 29.700 -0.010 0.000 1.164 57 E HN 0.513 nan 8.360 nan 0.000 0.414 58 V N 2.838 122.747 119.914 -0.009 0.000 2.881 58 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 58 V C -0.056 176.033 176.094 -0.007 0.000 1.070 58 V CA -0.569 61.726 62.300 -0.008 0.000 1.074 58 V CB 1.366 33.184 31.823 -0.007 0.000 1.012 58 V HN 0.528 nan 8.190 nan 0.000 0.482 59 V N 2.426 122.336 119.914 -0.007 0.000 2.722 59 V HA 0.772 4.892 4.120 -0.000 0.000 0.260 59 V C -0.077 176.014 176.094 -0.006 0.000 0.941 59 V CA 0.632 62.928 62.300 -0.006 0.000 0.888 59 V CB 0.593 32.412 31.823 -0.007 0.000 1.059 59 V HN 1.308 nan 8.190 nan 0.000 0.486 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440