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 3pyt_1_Z 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.168 nan 4.420 nan 0.000 0.273 2 P C -0.166 177.133 177.300 -0.002 0.000 1.252 2 P CA 0.044 63.143 63.100 -0.002 0.000 0.809 2 P CB 0.660 32.359 31.700 -0.002 0.000 1.017 3 R N -0.261 120.238 120.500 -0.002 0.000 2.594 3 R HA 0.377 4.717 4.340 -0.000 0.000 0.272 3 R C -0.056 176.242 176.300 -0.003 0.000 1.074 3 R CA -0.441 55.658 56.100 -0.002 0.000 1.105 3 R CB 0.023 30.322 30.300 -0.002 0.000 1.008 3 R HN 0.421 nan 8.270 nan 0.000 0.472 4 L N 2.214 123.435 121.223 -0.003 0.000 2.322 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 4 L C 0.117 176.984 176.870 -0.005 0.000 1.014 4 L CA -0.443 54.395 54.840 -0.004 0.000 0.815 4 L CB 1.580 43.637 42.059 -0.004 0.000 1.247 4 L HN 0.430 nan 8.230 nan 0.000 0.421 5 K N 3.763 124.160 120.400 -0.005 0.000 2.419 5 K HA 0.405 4.725 4.320 -0.000 0.000 0.244 5 K C -1.221 175.374 176.600 -0.007 0.000 1.045 5 K CA -0.495 55.789 56.287 -0.006 0.000 1.004 5 K CB 0.958 33.456 32.500 -0.005 0.000 1.376 5 K HN 0.357 nan 8.250 nan 0.000 0.460 6 V N 3.718 123.627 119.914 -0.009 0.000 2.498 6 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 6 V C 0.108 176.194 176.094 -0.013 0.000 1.048 6 V CA -0.503 61.790 62.300 -0.012 0.000 0.967 6 V CB 1.092 32.907 31.823 -0.014 0.000 0.988 6 V HN 0.605 nan 8.190 nan 0.000 0.473 7 K N 3.971 124.362 120.400 -0.016 0.000 2.259 7 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 7 K C -1.261 175.325 176.600 -0.024 0.000 0.936 7 K CA -0.803 55.475 56.287 -0.016 0.000 0.810 7 K CB 1.930 34.422 32.500 -0.012 0.000 1.143 7 K HN 0.626 nan 8.250 nan 0.000 0.427 8 L N 5.963 127.172 121.223 -0.024 0.000 2.265 8 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 8 L C 0.553 177.407 176.870 -0.027 0.000 1.058 8 L CA -0.225 54.595 54.840 -0.033 0.000 0.809 8 L CB 1.328 43.369 42.059 -0.031 0.000 1.179 8 L HN 0.754 nan 8.230 nan 0.000 0.429 9 V N 0.885 120.779 119.914 -0.033 0.000 3.473 9 V HA 0.300 4.420 4.120 -0.000 0.000 0.253 9 V C 0.566 176.650 176.094 -0.017 0.000 1.340 9 V CA -0.108 62.179 62.300 -0.021 0.000 1.103 9 V CB 0.204 32.017 31.823 -0.018 0.000 0.881 9 V HN 0.616 nan 8.190 nan 0.000 0.451 10 K N 1.567 121.947 120.400 -0.033 0.000 2.221 10 K HA 0.545 4.865 4.320 -0.000 0.000 0.258 10 K C -0.303 176.295 176.600 -0.002 0.000 0.944 10 K CA -0.201 56.080 56.287 -0.010 0.000 0.823 10 K CB 2.019 34.510 32.500 -0.014 0.000 1.113 10 K HN 0.318 nan 8.250 nan 0.000 0.431 11 S N 3.493 119.216 115.700 0.039 0.000 2.564 11 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 11 S C -1.448 173.226 174.600 0.123 0.000 1.333 11 S CA -1.308 56.922 58.200 0.051 0.000 1.048 11 S CB 0.702 63.926 63.200 0.040 0.000 0.900 11 S HN 0.522 nan 8.310 nan 0.000 0.505 12 P HA 0.113 nan 4.420 nan 0.000 0.235 12 P C 0.236 177.642 177.300 0.177 0.000 1.177 12 P CA 0.247 63.470 63.100 0.204 0.000 0.785 12 P CB -0.282 31.468 31.700 0.083 0.000 0.885 13 I N 1.096 121.711 120.570 0.075 0.000 3.289 13 I HA -0.007 4.163 4.170 -0.000 0.000 0.295 13 I C 1.319 177.408 176.117 -0.046 0.000 1.170 13 I CA 1.343 62.654 61.300 0.018 0.000 1.643 13 I CB -1.526 36.474 38.000 0.000 0.000 1.567 13 I HN 0.183 nan 8.210 nan 0.000 0.760 14 G N 3.827 112.587 108.800 -0.065 0.000 2.273 14 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.162 14 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.162 14 G C -0.186 174.526 174.900 -0.313 0.000 1.006 14 G CA -0.738 44.249 45.100 -0.188 0.000 0.704 14 G HN 0.458 nan 8.290 nan 0.000 0.487 15 Y N 0.549 120.861 120.300 0.020 0.000 2.488 15 Y HA 0.589 5.139 4.550 0.000 0.000 0.325 15 Y C -1.678 174.243 175.900 0.034 0.000 1.204 15 Y CA -2.275 55.851 58.100 0.043 0.000 1.229 15 Y CB 0.982 39.474 38.460 0.054 0.000 1.274 15 Y HN -0.080 nan 8.280 nan 0.000 0.493 16 P HA -0.128 nan 4.420 nan 0.000 0.269 16 P C 0.672 178.034 177.300 0.103 0.000 1.205 16 P CA 0.100 63.279 63.100 0.130 0.000 0.780 16 P CB 0.747 32.522 31.700 0.125 0.000 0.858 17 K N 2.973 123.412 120.400 0.065 0.000 2.009 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 17 K C 1.257 177.884 176.600 0.046 0.000 1.049 17 K CA 2.398 58.714 56.287 0.048 0.000 0.929 17 K CB -0.973 31.546 32.500 0.033 0.000 0.714 17 K HN 0.560 nan 8.250 nan 0.000 0.440 18 D N 1.009 121.436 120.400 0.044 0.000 2.160 18 D HA -0.283 4.357 4.640 -0.000 0.000 0.189 18 D C 1.822 178.146 176.300 0.039 0.000 1.003 18 D CA 1.765 55.787 54.000 0.037 0.000 0.846 18 D CB -0.912 39.910 40.800 0.037 0.000 0.949 18 D HN 0.444 nan 8.370 nan 0.000 0.446 19 Q N 0.608 120.443 119.800 0.058 0.000 2.197 19 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 19 Q C 2.301 178.316 176.000 0.026 0.000 0.984 19 Q CA 1.280 57.110 55.803 0.045 0.000 0.869 19 Q CB -0.184 28.599 28.738 0.075 0.000 0.906 19 Q HN 0.479 nan 8.270 nan 0.000 0.426 20 K N 0.407 120.832 120.400 0.042 0.000 2.062 20 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 20 K C 2.162 178.771 176.600 0.015 0.000 1.051 20 K CA 1.020 57.324 56.287 0.029 0.000 0.941 20 K CB -0.137 32.385 32.500 0.037 0.000 0.719 20 K HN 0.129 nan 8.250 nan 0.000 0.440 21 A N 1.854 124.685 122.820 0.018 0.000 1.972 21 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 21 A C 2.391 179.979 177.584 0.007 0.000 1.169 21 A CA 1.662 53.707 52.037 0.012 0.000 0.635 21 A CB -0.532 18.476 19.000 0.014 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.446 22 A N -0.081 122.743 122.820 0.007 0.000 1.851 22 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 22 A C 1.957 179.537 177.584 -0.007 0.000 1.195 22 A CA 1.848 53.885 52.037 0.000 0.000 0.622 22 A CB -0.724 18.276 19.000 -0.001 0.000 0.831 22 A HN 0.412 nan 8.150 nan 0.000 0.444 23 L N -0.105 121.110 121.223 -0.013 0.000 2.079 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 23 L C 2.412 179.276 176.870 -0.009 0.000 1.081 23 L CA 2.351 57.181 54.840 -0.017 0.000 0.752 23 L CB -0.700 41.345 42.059 -0.023 0.000 0.896 23 L HN 0.521 nan 8.230 nan 0.000 0.433 24 K N -0.670 119.728 120.400 -0.003 0.000 2.148 24 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 24 K C 2.073 178.672 176.600 -0.001 0.000 1.050 24 K CA 1.053 57.340 56.287 -0.001 0.000 0.942 24 K CB 0.003 32.505 32.500 0.002 0.000 0.724 24 K HN 0.284 nan 8.250 nan 0.000 0.446 25 A N 1.179 123.998 122.820 -0.001 0.000 1.872 25 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 25 A C 2.024 179.606 177.584 -0.003 0.000 1.187 25 A CA 1.065 53.101 52.037 -0.001 0.000 0.614 25 A CB -0.576 18.424 19.000 -0.000 0.000 0.826 25 A HN 0.280 nan 8.150 nan 0.000 0.442 26 L N -1.436 119.783 121.223 -0.006 0.000 2.131 26 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 26 L C 1.755 178.621 176.870 -0.007 0.000 1.092 26 L CA 0.990 55.826 54.840 -0.007 0.000 0.759 26 L CB -0.705 41.347 42.059 -0.011 0.000 0.903 26 L HN 0.663 nan 8.230 nan 0.000 0.435 27 G N 0.032 108.828 108.800 -0.006 0.000 2.135 27 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.183 27 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.183 27 G C -0.333 174.563 174.900 -0.007 0.000 1.004 27 G CA -0.594 44.503 45.100 -0.005 0.000 0.677 27 G HN 0.093 nan 8.290 nan 0.000 0.512 28 L N 1.307 122.524 121.223 -0.009 0.000 2.261 28 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 28 L C 1.733 178.598 176.870 -0.008 0.000 1.059 28 L CA -0.318 54.516 54.840 -0.011 0.000 0.816 28 L CB 0.683 42.732 42.059 -0.017 0.000 1.191 28 L HN 0.213 nan 8.230 nan 0.000 0.431 29 R N 2.966 123.462 120.500 -0.006 0.000 2.040 29 R HA 0.196 4.536 4.340 -0.000 0.000 0.219 29 R C 0.516 176.814 176.300 -0.004 0.000 1.216 29 R CA 0.276 56.374 56.100 -0.004 0.000 0.952 29 R CB -0.129 30.170 30.300 -0.002 0.000 0.833 29 R HN 0.561 nan 8.270 nan 0.000 0.456 30 R N 0.904 121.401 120.500 -0.004 0.000 2.541 30 R HA 0.328 4.668 4.340 -0.000 0.000 0.263 30 R C -0.032 176.265 176.300 -0.005 0.000 1.112 30 R CA -0.800 55.298 56.100 -0.003 0.000 1.170 30 R CB 0.286 30.585 30.300 -0.002 0.000 1.167 30 R HN -0.070 nan 8.270 nan 0.000 0.582 31 L N 1.153 122.373 121.223 -0.004 0.000 2.453 31 L HA 0.015 4.355 4.340 -0.000 0.000 0.261 31 L C -0.010 176.856 176.870 -0.006 0.000 1.179 31 L CA 0.731 55.567 54.840 -0.006 0.000 0.813 31 L CB 0.275 42.333 42.059 -0.002 0.000 1.110 31 L HN 0.673 nan 8.230 nan 0.000 0.466 32 Q N 1.500 121.295 119.800 -0.008 0.000 2.435 32 Q HA -0.261 4.079 4.340 -0.000 0.000 0.312 32 Q C -0.564 175.432 176.000 -0.007 0.000 1.333 32 Q CA 0.895 56.693 55.803 -0.007 0.000 0.883 32 Q CB -1.724 27.011 28.738 -0.005 0.000 1.170 32 Q HN 0.726 nan 8.270 nan 0.000 0.443 33 Q N 0.620 120.415 119.800 -0.009 0.000 2.331 33 Q HA 0.250 4.590 4.340 -0.000 0.000 0.267 33 Q C -0.496 175.498 176.000 -0.009 0.000 1.006 33 Q CA -0.465 55.334 55.803 -0.008 0.000 0.818 33 Q CB 1.182 29.915 28.738 -0.007 0.000 1.276 33 Q HN 0.082 nan 8.270 nan 0.000 0.450 34 E N 2.725 122.920 120.200 -0.007 0.000 2.354 34 E HA 0.268 4.618 4.350 -0.000 0.000 0.269 34 E C -0.538 176.058 176.600 -0.007 0.000 1.036 34 E CA -0.072 56.324 56.400 -0.007 0.000 0.876 34 E CB 1.225 30.922 29.700 -0.005 0.000 1.009 34 E HN 0.442 nan 8.360 nan 0.000 0.416 35 R N 1.055 121.551 120.500 -0.007 0.000 2.603 35 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 35 R C -2.047 174.249 176.300 -0.006 0.000 1.185 35 R CA -0.272 55.824 56.100 -0.007 0.000 1.039 35 R CB 0.665 30.960 30.300 -0.008 0.000 1.247 35 R HN 0.244 nan 8.270 nan 0.000 0.413 36 V N 5.810 125.721 119.914 -0.005 0.000 2.398 36 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 36 V C -0.405 175.686 176.094 -0.004 0.000 1.026 36 V CA -0.634 61.663 62.300 -0.004 0.000 0.868 36 V CB 1.330 33.151 31.823 -0.004 0.000 0.982 36 V HN 0.622 nan 8.190 nan 0.000 0.443 37 L N 2.591 123.811 121.223 -0.004 0.000 2.465 37 L HA 0.588 4.928 4.340 -0.000 0.000 0.257 37 L C -0.557 176.312 176.870 -0.003 0.000 0.988 37 L CA -0.918 53.920 54.840 -0.004 0.000 0.827 37 L CB 2.164 44.220 42.059 -0.004 0.000 1.397 37 L HN 0.401 nan 8.230 nan 0.000 0.410 38 E N 0.732 120.930 120.200 -0.003 0.000 2.414 38 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 38 E C -0.111 176.487 176.600 -0.002 0.000 1.000 38 E CA 0.161 56.560 56.400 -0.002 0.000 0.914 38 E CB 0.331 30.030 29.700 -0.002 0.000 0.948 38 E HN 0.340 nan 8.360 nan 0.000 0.444 39 D N 1.948 122.347 120.400 -0.002 0.000 2.841 39 D HA -0.054 4.586 4.640 -0.000 0.000 0.244 39 D C -0.167 176.132 176.300 -0.002 0.000 1.228 39 D CA 0.085 54.084 54.000 -0.002 0.000 0.872 39 D CB -0.479 40.319 40.800 -0.002 0.000 1.082 39 D HN 0.357 nan 8.370 nan 0.000 0.457 40 T N -0.481 114.072 114.554 -0.002 0.000 2.856 40 T HA 0.087 4.437 4.350 -0.000 0.000 0.306 40 T C -1.217 173.482 174.700 -0.001 0.000 1.062 40 T CA -1.165 60.935 62.100 -0.001 0.000 1.083 40 T CB 1.382 70.249 68.868 -0.001 0.000 0.984 40 T HN -0.005 nan 8.240 nan 0.000 0.542 41 P HA -0.086 nan 4.420 nan 0.000 0.215 41 P C 1.424 178.724 177.300 -0.001 0.000 1.153 41 P CA 1.689 64.789 63.100 -0.001 0.000 0.853 41 P CB -0.330 31.370 31.700 -0.001 0.000 0.788 42 A N 0.170 122.990 122.820 -0.001 0.000 1.883 42 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 42 A C 2.191 179.775 177.584 -0.001 0.000 1.186 42 A CA 1.923 53.960 52.037 -0.001 0.000 0.624 42 A CB -1.410 17.590 19.000 -0.000 0.000 0.822 42 A HN 0.047 nan 8.150 nan 0.000 0.444 43 I N -0.155 120.414 120.570 -0.002 0.000 2.179 43 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 43 I C 2.468 178.584 176.117 -0.003 0.000 1.088 43 I CA 1.088 62.387 61.300 -0.002 0.000 1.357 43 I CB -1.521 36.477 38.000 -0.003 0.000 1.051 43 I HN 0.298 nan 8.210 nan 0.000 0.409 44 R N 0.638 121.137 120.500 -0.002 0.000 2.096 44 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 44 R C 2.399 178.699 176.300 -0.001 0.000 1.139 44 R CA 1.685 57.783 56.100 -0.002 0.000 0.952 44 R CB -1.045 29.254 30.300 -0.002 0.000 0.854 44 R HN 0.503 nan 8.270 nan 0.000 0.436 45 G N 0.676 109.475 108.800 -0.001 0.000 2.513 45 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 45 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 45 G C 1.127 176.027 174.900 0.001 0.000 1.160 45 G CA 1.474 46.574 45.100 -0.000 0.000 0.767 45 G HN 0.369 nan 8.290 nan 0.000 0.571 46 N N -0.429 118.271 118.700 0.000 0.000 2.173 46 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 46 N C 2.242 177.752 175.510 -0.001 0.000 1.025 46 N CA 0.956 54.006 53.050 0.000 0.000 0.852 46 N CB -0.143 38.343 38.487 -0.001 0.000 0.998 46 N HN 0.124 nan 8.380 nan 0.000 0.427 47 V N 1.531 121.443 119.914 -0.003 0.000 2.370 47 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 47 V C 2.212 178.307 176.094 0.001 0.000 1.068 47 V CA 1.780 64.077 62.300 -0.005 0.000 1.061 47 V CB -0.572 31.247 31.823 -0.006 0.000 0.656 47 V HN 0.414 nan 8.190 nan 0.000 0.455 48 E N 0.023 120.225 120.200 0.003 0.000 2.038 48 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 48 E C 2.255 178.865 176.600 0.018 0.000 1.000 48 E CA 1.269 57.673 56.400 0.006 0.000 0.803 48 E CB -0.049 29.652 29.700 0.001 0.000 0.750 48 E HN 0.312 nan 8.360 nan 0.000 0.448 49 K N 0.225 120.635 120.400 0.017 0.000 2.211 49 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 49 K C 1.816 178.468 176.600 0.086 0.000 1.047 49 K CA 1.238 57.544 56.287 0.031 0.000 0.935 49 K CB -0.301 32.213 32.500 0.023 0.000 0.728 49 K HN 0.343 nan 8.250 nan 0.000 0.452 50 V N -3.195 116.749 119.914 0.050 0.000 3.271 50 V HA 0.399 4.519 4.120 -0.000 0.000 0.327 50 V C 1.622 177.719 176.094 0.004 0.000 1.389 50 V CA 0.532 62.824 62.300 -0.013 0.000 1.156 50 V CB -0.011 31.761 31.823 -0.086 0.000 1.103 50 V HN 0.027 nan 8.190 nan 0.000 0.453 51 A N 2.148 125.027 122.820 0.098 0.000 1.940 51 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 51 A C 1.987 179.618 177.584 0.078 0.000 1.190 51 A CA 2.646 54.722 52.037 0.066 0.000 0.647 51 A CB -1.273 17.759 19.000 0.052 0.000 0.821 51 A HN 1.067 nan 8.150 nan 0.000 0.457 52 H N -2.325 116.680 119.070 -0.109 0.000 2.563 52 H HA 0.340 4.896 4.556 -0.000 0.000 0.272 52 H C 1.425 176.673 175.328 -0.133 0.000 1.005 52 H CA 0.750 56.729 56.048 -0.114 0.000 1.171 52 H CB -0.210 29.468 29.762 -0.140 0.000 1.351 52 H HN 0.425 nan 8.280 nan 0.000 0.602 53 L N 0.711 121.718 121.223 -0.361 0.000 2.537 53 L HA 0.181 4.521 4.340 -0.000 0.000 0.224 53 L C 0.356 177.135 176.870 -0.152 0.000 1.065 53 L CA -0.282 54.354 54.840 -0.341 0.000 0.860 53 L CB 0.917 42.699 42.059 -0.462 0.000 1.086 53 L HN 0.261 nan 8.230 nan 0.000 0.482 54 V N -3.105 116.747 119.914 -0.104 0.000 3.096 54 V HA 0.634 4.754 4.120 -0.000 0.000 0.319 54 V C -0.500 175.574 176.094 -0.033 0.000 1.103 54 V CA -0.963 61.302 62.300 -0.058 0.000 1.016 54 V CB 1.852 33.646 31.823 -0.048 0.000 1.090 54 V HN -0.026 nan 8.190 nan 0.000 0.449 55 R N 1.385 121.871 120.500 -0.023 0.000 2.371 55 R HA 0.641 4.981 4.340 -0.000 0.000 0.312 55 R C -0.824 175.469 176.300 -0.011 0.000 0.980 55 R CA -0.615 55.477 56.100 -0.013 0.000 0.867 55 R CB 1.111 31.406 30.300 -0.010 0.000 1.163 55 R HN 0.763 nan 8.270 nan 0.000 0.492 56 V N 1.573 121.482 119.914 -0.009 0.000 2.953 56 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 56 V C 0.531 176.622 176.094 -0.005 0.000 1.073 56 V CA -0.588 61.707 62.300 -0.007 0.000 1.064 56 V CB 1.242 33.062 31.823 -0.006 0.000 1.047 56 V HN 0.569 nan 8.190 nan 0.000 0.478 57 E N 0.747 120.944 120.200 -0.005 0.000 2.343 57 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 57 E C -1.807 174.791 176.600 -0.003 0.000 0.910 57 E CA -0.815 55.582 56.400 -0.004 0.000 0.757 57 E CB 2.651 32.348 29.700 -0.004 0.000 1.218 57 E HN 0.410 nan 8.360 nan 0.000 0.435 58 V N 2.470 122.382 119.914 -0.003 0.000 2.461 58 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 58 V C 0.213 176.306 176.094 -0.002 0.000 1.047 58 V CA -0.360 61.939 62.300 -0.002 0.000 0.955 58 V CB 1.087 32.909 31.823 -0.002 0.000 0.988 58 V HN 0.429 nan 8.190 nan 0.000 0.471 59 V N 0.000 119.913 119.914 -0.002 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.299 62.300 -0.002 0.000 0.000 59 V CB 0.000 31.822 31.823 -0.002 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000