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 3oh7_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 0.142 nan 4.420 nan 0.000 0.263 2 P C -1.146 176.150 177.300 -0.007 0.000 1.247 2 P CA 0.433 63.530 63.100 -0.006 0.000 0.876 2 P CB -0.198 31.499 31.700 -0.005 0.000 0.928 3 R N 2.422 122.917 120.500 -0.007 0.000 2.560 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 3 R C 0.334 176.628 176.300 -0.010 0.000 1.074 3 R CA -0.816 55.278 56.100 -0.009 0.000 1.140 3 R CB 0.581 30.876 30.300 -0.008 0.000 1.073 3 R HN 0.422 nan 8.270 nan 0.000 0.527 4 L N 1.771 122.986 121.223 -0.012 0.000 2.295 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 4 L C 0.121 176.982 176.870 -0.015 0.000 1.035 4 L CA -0.524 54.307 54.840 -0.015 0.000 0.806 4 L CB 1.344 43.393 42.059 -0.018 0.000 1.214 4 L HN 0.459 nan 8.230 nan 0.000 0.426 5 K N 3.728 124.119 120.400 -0.016 0.000 2.281 5 K HA 0.525 4.845 4.320 -0.000 0.000 0.272 5 K C -1.407 175.181 176.600 -0.020 0.000 1.048 5 K CA -0.470 55.808 56.287 -0.016 0.000 0.898 5 K CB 1.256 33.748 32.500 -0.013 0.000 1.128 5 K HN 0.380 nan 8.250 nan 0.000 0.460 6 V N 4.153 124.053 119.914 -0.023 0.000 2.495 6 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 6 V C -0.457 175.620 176.094 -0.029 0.000 1.031 6 V CA -0.919 61.363 62.300 -0.030 0.000 0.871 6 V CB 1.523 33.324 31.823 -0.037 0.000 0.988 6 V HN 0.700 nan 8.190 nan 0.000 0.432 7 K N 3.987 124.369 120.400 -0.031 0.000 2.413 7 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 7 K C -0.957 175.622 176.600 -0.035 0.000 0.946 7 K CA -0.706 55.564 56.287 -0.027 0.000 0.823 7 K CB 1.697 34.185 32.500 -0.020 0.000 1.109 7 K HN 0.654 nan 8.250 nan 0.000 0.427 8 L N 6.308 127.511 121.223 -0.034 0.000 2.477 8 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 8 L C 0.662 177.516 176.870 -0.027 0.000 1.157 8 L CA 0.265 55.082 54.840 -0.039 0.000 0.889 8 L CB 0.913 42.953 42.059 -0.033 0.000 1.158 8 L HN 0.749 nan 8.230 nan 0.000 0.473 9 V N 1.164 121.060 119.914 -0.029 0.000 3.380 9 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 9 V C 0.311 176.406 176.094 0.002 0.000 1.590 9 V CA -0.246 62.047 62.300 -0.012 0.000 1.019 9 V CB 0.410 32.226 31.823 -0.011 0.000 0.828 9 V HN 0.676 nan 8.190 nan 0.000 0.427 10 K N 1.578 121.977 120.400 -0.003 0.000 2.397 10 K HA 0.536 4.856 4.320 -0.000 0.000 0.253 10 K C -0.372 176.248 176.600 0.032 0.000 0.932 10 K CA -0.167 56.139 56.287 0.031 0.000 0.795 10 K CB 2.206 34.738 32.500 0.054 0.000 1.159 10 K HN 0.313 nan 8.250 nan 0.000 0.424 11 S N 3.587 119.330 115.700 0.071 0.000 2.549 11 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 11 S C -1.569 173.127 174.600 0.159 0.000 1.314 11 S CA -0.893 57.358 58.200 0.085 0.000 1.062 11 S CB 0.515 63.767 63.200 0.086 0.000 0.865 11 S HN 0.487 nan 8.310 nan 0.000 0.498 12 P HA 0.226 nan 4.420 nan 0.000 0.266 12 P C -0.178 177.303 177.300 0.300 0.000 1.381 12 P CA -0.247 62.971 63.100 0.197 0.000 0.940 12 P CB -0.109 31.616 31.700 0.043 0.000 1.435 13 I N 0.933 121.627 120.570 0.207 0.000 2.668 13 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 13 I C 1.747 177.926 176.117 0.103 0.000 1.168 13 I CA 1.365 62.743 61.300 0.130 0.000 1.424 13 I CB -1.095 36.949 38.000 0.074 0.000 1.377 13 I HN 0.275 nan 8.210 nan 0.000 0.560 14 G N 5.476 114.299 108.800 0.039 0.000 2.213 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 14 G C 0.005 174.800 174.900 -0.174 0.000 0.991 14 G CA -0.432 44.613 45.100 -0.092 0.000 0.629 14 G HN 0.540 nan 8.290 nan 0.000 0.517 15 Y N 1.378 121.692 120.300 0.022 0.000 2.335 15 Y HA 0.535 5.085 4.550 -0.000 0.000 0.323 15 Y C -1.639 174.279 175.900 0.029 0.000 1.224 15 Y CA -2.064 56.055 58.100 0.032 0.000 1.241 15 Y CB 0.869 39.370 38.460 0.069 0.000 1.235 15 Y HN -0.042 nan 8.280 nan 0.000 0.492 16 P HA -0.047 nan 4.420 nan 0.000 0.267 16 P C 0.269 177.630 177.300 0.101 0.000 1.201 16 P CA -0.122 63.047 63.100 0.115 0.000 0.775 16 P CB 0.782 32.541 31.700 0.100 0.000 0.854 17 K N 2.541 122.980 120.400 0.065 0.000 2.015 17 K HA -0.217 4.103 4.320 -0.000 0.000 0.220 17 K C 1.523 178.150 176.600 0.045 0.000 1.055 17 K CA 2.232 58.548 56.287 0.049 0.000 0.951 17 K CB -1.407 31.113 32.500 0.034 0.000 0.725 17 K HN 0.657 nan 8.250 nan 0.000 0.449 18 D N 1.037 121.462 120.400 0.042 0.000 2.268 18 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 18 D C 1.802 178.121 176.300 0.031 0.000 1.010 18 D CA 1.866 55.886 54.000 0.034 0.000 0.862 18 D CB -0.671 40.153 40.800 0.038 0.000 0.943 18 D HN 0.426 nan 8.370 nan 0.000 0.451 19 Q N 0.677 120.507 119.800 0.051 0.000 2.084 19 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 19 Q C 2.412 178.417 176.000 0.008 0.000 0.978 19 Q CA 1.135 56.955 55.803 0.028 0.000 0.844 19 Q CB -0.104 28.675 28.738 0.068 0.000 0.898 19 Q HN 0.405 nan 8.270 nan 0.000 0.426 20 K N 0.421 120.844 120.400 0.038 0.000 2.103 20 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 20 K C 2.071 178.676 176.600 0.009 0.000 1.048 20 K CA 1.210 57.514 56.287 0.027 0.000 0.930 20 K CB -0.181 32.345 32.500 0.044 0.000 0.716 20 K HN 0.166 nan 8.250 nan 0.000 0.444 21 A N 1.729 124.555 122.820 0.010 0.000 1.854 21 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 21 A C 2.477 180.056 177.584 -0.008 0.000 1.192 21 A CA 1.615 53.654 52.037 0.003 0.000 0.611 21 A CB -0.699 18.306 19.000 0.008 0.000 0.832 21 A HN 0.288 nan 8.150 nan 0.000 0.442 22 A N 0.096 122.907 122.820 -0.014 0.000 1.915 22 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 22 A C 2.180 179.743 177.584 -0.035 0.000 1.198 22 A CA 1.892 53.912 52.037 -0.027 0.000 0.647 22 A CB -0.856 18.119 19.000 -0.042 0.000 0.825 22 A HN 0.517 nan 8.150 nan 0.000 0.456 23 L N -1.057 120.142 121.223 -0.040 0.000 2.012 23 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 23 L C 2.640 179.495 176.870 -0.025 0.000 1.073 23 L CA 2.096 56.912 54.840 -0.040 0.000 0.748 23 L CB -0.499 41.535 42.059 -0.041 0.000 0.891 23 L HN 0.506 nan 8.230 nan 0.000 0.431 24 K N 0.420 120.810 120.400 -0.016 0.000 2.057 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 24 K C 2.112 178.705 176.600 -0.012 0.000 1.049 24 K CA 1.396 57.676 56.287 -0.011 0.000 0.931 24 K CB -0.126 32.371 32.500 -0.005 0.000 0.714 24 K HN 0.261 nan 8.250 nan 0.000 0.440 25 A N 0.810 123.622 122.820 -0.014 0.000 1.930 25 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 25 A C 2.054 179.628 177.584 -0.017 0.000 1.175 25 A CA 1.360 53.389 52.037 -0.013 0.000 0.627 25 A CB -0.550 18.442 19.000 -0.013 0.000 0.815 25 A HN 0.328 nan 8.150 nan 0.000 0.443 26 L N -1.607 119.603 121.223 -0.022 0.000 2.156 26 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 26 L C 1.726 178.584 176.870 -0.020 0.000 1.095 26 L CA 0.755 55.580 54.840 -0.024 0.000 0.770 26 L CB -0.441 41.597 42.059 -0.034 0.000 0.914 26 L HN 0.585 nan 8.230 nan 0.000 0.439 27 G N 0.443 109.232 108.800 -0.019 0.000 2.140 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.211 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.211 27 G C -0.044 174.847 174.900 -0.016 0.000 1.013 27 G CA -0.518 44.573 45.100 -0.015 0.000 0.705 27 G HN 0.159 nan 8.290 nan 0.000 0.508 28 L N 0.577 121.787 121.223 -0.021 0.000 2.282 28 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 28 L C 1.798 178.658 176.870 -0.016 0.000 1.075 28 L CA -0.721 54.106 54.840 -0.022 0.000 0.839 28 L CB 0.562 42.601 42.059 -0.032 0.000 1.219 28 L HN 0.225 nan 8.230 nan 0.000 0.434 29 R N 2.130 122.624 120.500 -0.011 0.000 2.033 29 R HA 0.187 4.527 4.340 -0.000 0.000 0.219 29 R C 0.352 176.650 176.300 -0.004 0.000 1.223 29 R CA 0.216 56.312 56.100 -0.006 0.000 0.971 29 R CB 0.122 30.420 30.300 -0.004 0.000 0.855 29 R HN 0.495 nan 8.270 nan 0.000 0.452 30 R N 1.589 122.087 120.500 -0.004 0.000 2.539 30 R HA 0.207 4.547 4.340 -0.000 0.000 0.275 30 R C 0.157 176.454 176.300 -0.004 0.000 1.077 30 R CA -0.401 55.697 56.100 -0.002 0.000 1.097 30 R CB 0.617 30.916 30.300 -0.002 0.000 1.018 30 R HN 0.127 nan 8.270 nan 0.000 0.483 31 L N 2.630 123.853 121.223 -0.000 0.000 2.479 31 L HA -0.124 4.216 4.340 -0.000 0.000 0.270 31 L C 0.659 177.527 176.870 -0.003 0.000 1.236 31 L CA 0.471 55.310 54.840 -0.002 0.000 0.823 31 L CB 0.330 42.392 42.059 0.006 0.000 1.098 31 L HN 0.756 nan 8.230 nan 0.000 0.500 32 Q N -0.203 119.594 119.800 -0.006 0.000 2.393 32 Q HA -0.276 4.064 4.340 -0.000 0.000 0.235 32 Q C 0.035 176.031 176.000 -0.008 0.000 0.823 32 Q CA 1.100 56.899 55.803 -0.006 0.000 1.284 32 Q CB -1.463 27.274 28.738 -0.002 0.000 1.669 32 Q HN 0.708 nan 8.270 nan 0.000 0.597 33 Q N 0.657 120.451 119.800 -0.010 0.000 2.314 33 Q HA 0.230 4.570 4.340 -0.000 0.000 0.258 33 Q C -0.457 175.534 176.000 -0.014 0.000 0.954 33 Q CA 0.223 56.019 55.803 -0.011 0.000 0.890 33 Q CB 0.651 29.383 28.738 -0.011 0.000 1.210 33 Q HN 0.179 nan 8.270 nan 0.000 0.410 34 E N 3.008 123.201 120.200 -0.013 0.000 2.242 34 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 34 E C -0.885 175.707 176.600 -0.014 0.000 1.002 34 E CA -0.575 55.816 56.400 -0.014 0.000 0.841 34 E CB 1.667 31.361 29.700 -0.011 0.000 1.109 34 E HN 0.387 nan 8.360 nan 0.000 0.394 35 R N 1.151 121.642 120.500 -0.016 0.000 2.535 35 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 35 R C -1.624 174.666 176.300 -0.016 0.000 1.090 35 R CA -0.514 55.577 56.100 -0.015 0.000 0.930 35 R CB 1.546 31.835 30.300 -0.017 0.000 1.223 35 R HN 0.372 nan 8.270 nan 0.000 0.441 36 V N 3.479 123.385 119.914 -0.013 0.000 2.294 36 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 36 V C -0.240 175.847 176.094 -0.012 0.000 1.027 36 V CA -0.708 61.584 62.300 -0.012 0.000 0.823 36 V CB 0.694 32.511 31.823 -0.010 0.000 1.030 36 V HN 0.499 nan 8.190 nan 0.000 0.457 37 L N 1.744 122.959 121.223 -0.014 0.000 2.332 37 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 37 L C 0.546 177.409 176.870 -0.012 0.000 1.016 37 L CA -0.919 53.913 54.840 -0.013 0.000 0.809 37 L CB 1.300 43.350 42.059 -0.016 0.000 1.280 37 L HN 0.452 nan 8.230 nan 0.000 0.447 38 E N 0.413 120.607 120.200 -0.010 0.000 2.447 38 E HA -0.094 4.256 4.350 -0.000 0.000 0.259 38 E C -0.364 176.230 176.600 -0.010 0.000 1.196 38 E CA 0.445 56.840 56.400 -0.009 0.000 0.995 38 E CB 0.380 30.075 29.700 -0.008 0.000 0.974 38 E HN 0.533 nan 8.360 nan 0.000 0.465 39 D N 0.112 120.507 120.400 -0.009 0.000 2.643 39 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 39 D C -0.500 175.795 176.300 -0.009 0.000 1.257 39 D CA -0.032 53.962 54.000 -0.010 0.000 0.831 39 D CB -0.337 40.458 40.800 -0.009 0.000 1.043 39 D HN 0.358 nan 8.370 nan 0.000 0.488 40 T N -1.129 113.420 114.554 -0.008 0.000 2.855 40 T HA 0.094 4.444 4.350 -0.000 0.000 0.314 40 T C -1.427 173.268 174.700 -0.008 0.000 1.077 40 T CA -0.943 61.152 62.100 -0.007 0.000 1.095 40 T CB 1.366 70.230 68.868 -0.007 0.000 0.987 40 T HN -0.147 nan 8.240 nan 0.000 0.546 41 P HA -0.030 nan 4.420 nan 0.000 0.215 41 P C 1.633 178.928 177.300 -0.008 0.000 1.157 41 P CA 1.758 64.854 63.100 -0.007 0.000 0.868 41 P CB -0.360 31.337 31.700 -0.005 0.000 0.788 42 A N -0.122 122.694 122.820 -0.007 0.000 1.903 42 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 42 A C 2.143 179.720 177.584 -0.011 0.000 1.191 42 A CA 1.943 53.975 52.037 -0.008 0.000 0.638 42 A CB -1.594 17.401 19.000 -0.007 0.000 0.823 42 A HN 0.056 nan 8.150 nan 0.000 0.451 43 I N -0.778 119.785 120.570 -0.012 0.000 2.163 43 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 43 I C 2.562 178.668 176.117 -0.019 0.000 1.081 43 I CA 1.456 62.747 61.300 -0.016 0.000 1.353 43 I CB -1.561 36.430 38.000 -0.015 0.000 1.054 43 I HN 0.349 nan 8.210 nan 0.000 0.407 44 R N 0.761 121.251 120.500 -0.017 0.000 2.113 44 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 44 R C 2.426 178.714 176.300 -0.021 0.000 1.142 44 R CA 1.756 57.845 56.100 -0.018 0.000 0.953 44 R CB -0.954 29.338 30.300 -0.014 0.000 0.860 44 R HN 0.506 nan 8.270 nan 0.000 0.438 45 G N 0.415 109.205 108.800 -0.016 0.000 2.505 45 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 45 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 45 G C 1.062 175.950 174.900 -0.020 0.000 1.145 45 G CA 1.530 46.621 45.100 -0.014 0.000 0.761 45 G HN 0.428 nan 8.290 nan 0.000 0.571 46 N N -0.418 118.266 118.700 -0.026 0.000 2.197 46 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 46 N C 2.288 177.763 175.510 -0.057 0.000 1.030 46 N CA 0.932 53.959 53.050 -0.037 0.000 0.851 46 N CB -0.046 38.422 38.487 -0.033 0.000 1.003 46 N HN 0.158 nan 8.380 nan 0.000 0.430 47 V N 2.143 122.025 119.914 -0.054 0.000 2.370 47 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 47 V C 2.073 178.123 176.094 -0.074 0.000 1.068 47 V CA 1.620 63.880 62.300 -0.067 0.000 1.061 47 V CB -0.624 31.169 31.823 -0.049 0.000 0.656 47 V HN 0.321 nan 8.190 nan 0.000 0.455 48 E N 0.536 120.706 120.200 -0.050 0.000 2.038 48 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 48 E C 2.225 178.794 176.600 -0.052 0.000 1.000 48 E CA 1.714 58.090 56.400 -0.040 0.000 0.803 48 E CB -0.328 29.360 29.700 -0.020 0.000 0.750 48 E HN 0.654 nan 8.360 nan 0.000 0.448 49 K N 1.017 121.385 120.400 -0.053 0.000 2.147 49 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 49 K C 1.683 178.211 176.600 -0.120 0.000 1.049 49 K CA 1.363 57.626 56.287 -0.041 0.000 0.936 49 K CB 0.226 32.711 32.500 -0.026 0.000 0.722 49 K HN 0.106 nan 8.250 nan 0.000 0.446 50 V N -2.740 117.026 119.914 -0.247 0.000 3.121 50 V HA 0.389 4.509 4.120 -0.000 0.000 0.344 50 V C 1.340 177.057 176.094 -0.629 0.000 1.390 50 V CA 0.270 62.242 62.300 -0.547 0.000 1.177 50 V CB 0.053 31.665 31.823 -0.352 0.000 1.163 50 V HN 0.172 nan 8.190 nan 0.000 0.484 51 A N 1.668 124.263 122.820 -0.376 0.000 2.093 51 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 51 A C 1.811 179.280 177.584 -0.191 0.000 1.162 51 A CA 2.425 54.341 52.037 -0.203 0.000 0.655 51 A CB -0.883 18.074 19.000 -0.070 0.000 0.805 51 A HN 1.062 nan 8.150 nan 0.000 0.461 52 H N -2.646 116.381 119.070 -0.071 0.000 2.526 52 H HA 0.526 5.082 4.556 -0.000 0.000 0.274 52 H C 0.876 176.145 175.328 -0.099 0.000 0.999 52 H CA 0.438 56.448 56.048 -0.063 0.000 1.157 52 H CB -0.272 29.466 29.762 -0.041 0.000 1.407 52 H HN 0.385 nan 8.280 nan 0.000 0.568 53 L N 0.099 121.165 121.223 -0.263 0.000 2.920 53 L HA 0.288 4.628 4.340 -0.000 0.000 0.257 53 L C -0.175 176.620 176.870 -0.125 0.000 1.150 53 L CA -0.329 54.405 54.840 -0.177 0.000 0.959 53 L CB 0.945 42.829 42.059 -0.291 0.000 1.321 53 L HN 0.212 nan 8.230 nan 0.000 0.555 54 V N -2.644 117.193 119.914 -0.128 0.000 3.181 54 V HA 0.591 4.711 4.120 -0.000 0.000 0.314 54 V C -0.536 175.524 176.094 -0.057 0.000 1.173 54 V CA -0.944 61.302 62.300 -0.090 0.000 1.052 54 V CB 2.198 33.957 31.823 -0.105 0.000 1.123 54 V HN 0.087 nan 8.190 nan 0.000 0.454 55 R N 0.219 120.693 120.500 -0.043 0.000 2.545 55 R HA 0.638 4.978 4.340 -0.000 0.000 0.289 55 R C -1.311 174.972 176.300 -0.028 0.000 1.327 55 R CA -0.296 55.786 56.100 -0.030 0.000 1.040 55 R CB 1.850 32.138 30.300 -0.019 0.000 1.176 55 R HN 0.681 nan 8.270 nan 0.000 0.518 56 V N 2.241 122.137 119.914 -0.029 0.000 2.732 56 V HA 0.248 4.368 4.120 -0.000 0.000 0.297 56 V C -0.194 175.889 176.094 -0.018 0.000 1.060 56 V CA 0.169 62.454 62.300 -0.026 0.000 1.038 56 V CB 1.603 33.409 31.823 -0.029 0.000 1.003 56 V HN 0.745 nan 8.190 nan 0.000 0.481 57 E N 4.205 124.395 120.200 -0.016 0.000 2.317 57 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 57 E C -1.254 175.339 176.600 -0.011 0.000 0.899 57 E CA -0.619 55.774 56.400 -0.012 0.000 0.814 57 E CB 1.823 31.516 29.700 -0.011 0.000 1.296 57 E HN 0.502 nan 8.360 nan 0.000 0.404 58 V N 2.541 122.449 119.914 -0.010 0.000 2.999 58 V HA 0.231 4.351 4.120 -0.000 0.000 0.307 58 V C 0.096 176.185 176.094 -0.008 0.000 1.084 58 V CA -0.272 62.023 62.300 -0.009 0.000 1.155 58 V CB 1.193 33.011 31.823 -0.008 0.000 0.975 58 V HN 0.501 nan 8.190 nan 0.000 0.490 59 V N 2.523 122.432 119.914 -0.007 0.000 2.610 59 V HA 0.796 4.916 4.120 -0.000 0.000 0.288 59 V C -0.109 175.982 176.094 -0.006 0.000 1.055 59 V CA 0.583 62.879 62.300 -0.006 0.000 0.902 59 V CB 1.064 32.883 31.823 -0.007 0.000 1.030 59 V HN 1.338 nan 8.190 nan 0.000 0.448 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