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 2wh2_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 0.000 176.298 176.300 -0.004 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 0.145 nan 4.420 nan 0.000 0.267 2 P C -0.373 176.924 177.300 -0.006 0.000 1.209 2 P CA 0.196 63.293 63.100 -0.005 0.000 0.763 2 P CB 0.450 32.147 31.700 -0.005 0.000 0.816 3 R N 2.420 122.917 120.500 -0.006 0.000 2.421 3 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 3 R C 0.566 176.861 176.300 -0.009 0.000 1.103 3 R CA -0.070 56.025 56.100 -0.007 0.000 1.065 3 R CB -0.868 29.428 30.300 -0.007 0.000 0.839 3 R HN 0.527 nan 8.270 nan 0.000 0.480 4 L N 1.824 123.042 121.223 -0.009 0.000 3.443 4 L HA -0.255 4.085 4.340 -0.000 0.000 0.564 4 L C -0.085 176.778 176.870 -0.013 0.000 1.010 4 L CA 0.586 55.420 54.840 -0.010 0.000 1.131 4 L CB -0.602 41.450 42.059 -0.011 0.000 1.030 4 L HN 0.227 nan 8.230 nan 0.000 0.641 5 K N 2.396 122.789 120.400 -0.012 0.000 2.079 5 K HA 0.221 4.541 4.320 -0.000 0.000 0.255 5 K C -0.107 176.482 176.600 -0.018 0.000 1.114 5 K CA -0.269 56.010 56.287 -0.014 0.000 1.056 5 K CB 0.273 32.765 32.500 -0.012 0.000 1.176 5 K HN 0.248 nan 8.250 nan 0.000 0.353 6 V N 4.004 123.905 119.914 -0.021 0.000 2.498 6 V HA 0.137 4.257 4.120 -0.000 0.000 0.279 6 V C 0.200 176.275 176.094 -0.031 0.000 1.048 6 V CA -0.210 62.073 62.300 -0.029 0.000 0.967 6 V CB 1.110 32.914 31.823 -0.031 0.000 0.988 6 V HN 0.538 nan 8.190 nan 0.000 0.473 7 K N 5.854 126.232 120.400 -0.037 0.000 2.656 7 K HA 0.363 4.683 4.320 -0.000 0.000 0.241 7 K C -0.780 175.791 176.600 -0.049 0.000 0.967 7 K CA -0.681 55.584 56.287 -0.037 0.000 0.946 7 K CB 1.190 33.673 32.500 -0.028 0.000 1.164 7 K HN 0.662 nan 8.250 nan 0.000 0.459 8 L N 5.594 126.784 121.223 -0.055 0.000 2.660 8 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 8 L C 0.624 177.458 176.870 -0.061 0.000 1.194 8 L CA 0.367 55.163 54.840 -0.072 0.000 0.945 8 L CB 0.576 42.594 42.059 -0.068 0.000 1.212 8 L HN 0.659 nan 8.230 nan 0.000 0.490 9 V N 1.286 121.158 119.914 -0.069 0.000 3.330 9 V HA 0.359 4.479 4.120 -0.000 0.000 0.309 9 V C 0.098 176.163 176.094 -0.049 0.000 1.481 9 V CA -0.357 61.914 62.300 -0.049 0.000 1.068 9 V CB 0.175 31.975 31.823 -0.038 0.000 0.935 9 V HN 0.750 nan 8.190 nan 0.000 0.453 10 K N 0.910 121.265 120.400 -0.076 0.000 2.581 10 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 10 K C -0.413 176.132 176.600 -0.092 0.000 0.966 10 K CA -0.200 56.048 56.287 -0.066 0.000 0.811 10 K CB 2.147 34.606 32.500 -0.067 0.000 1.223 10 K HN 0.185 nan 8.250 nan 0.000 0.438 11 S N 4.771 120.452 115.700 -0.033 0.000 2.596 11 S HA 0.049 4.519 4.470 -0.000 0.000 0.298 11 S C -1.238 173.359 174.600 -0.005 0.000 1.255 11 S CA -0.896 57.297 58.200 -0.012 0.000 1.083 11 S CB 0.514 63.731 63.200 0.029 0.000 0.837 11 S HN 0.534 nan 8.310 nan 0.000 0.499 12 P HA 0.085 nan 4.420 nan 0.000 0.245 12 P C -0.062 177.373 177.300 0.225 0.000 1.212 12 P CA -0.144 62.948 63.100 -0.013 0.000 0.774 12 P CB -0.153 31.505 31.700 -0.070 0.000 0.999 13 I N 1.340 122.013 120.570 0.172 0.000 2.769 13 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 13 I C 1.798 178.024 176.117 0.181 0.000 1.173 13 I CA 1.245 62.631 61.300 0.143 0.000 1.389 13 I CB -1.182 36.871 38.000 0.088 0.000 1.404 13 I HN 0.271 nan 8.210 nan 0.000 0.544 14 G N 4.346 113.225 108.800 0.132 0.000 2.231 14 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 14 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 14 G C 0.091 174.970 174.900 -0.036 0.000 0.996 14 G CA -0.646 44.468 45.100 0.024 0.000 0.645 14 G HN 0.396 nan 8.290 nan 0.000 0.498 15 Y N 1.468 121.789 120.300 0.036 0.000 2.307 15 Y HA 0.541 5.091 4.550 -0.000 0.000 0.324 15 Y C -1.571 174.352 175.900 0.038 0.000 1.238 15 Y CA -2.087 56.043 58.100 0.051 0.000 1.280 15 Y CB 0.377 38.889 38.460 0.087 0.000 1.248 15 Y HN -0.054 nan 8.280 nan 0.000 0.508 16 P HA -0.115 nan 4.420 nan 0.000 0.264 16 P C 0.484 177.844 177.300 0.100 0.000 1.173 16 P CA 0.241 63.405 63.100 0.107 0.000 0.761 16 P CB 0.734 32.494 31.700 0.100 0.000 0.794 17 K N 3.695 124.133 120.400 0.063 0.000 2.015 17 K HA -0.272 4.048 4.320 -0.000 0.000 0.220 17 K C 1.570 178.199 176.600 0.048 0.000 1.055 17 K CA 2.525 58.840 56.287 0.048 0.000 0.951 17 K CB -0.852 31.668 32.500 0.033 0.000 0.725 17 K HN 0.633 nan 8.250 nan 0.000 0.449 18 D N 0.031 120.459 120.400 0.047 0.000 2.106 18 D HA -0.270 4.370 4.640 -0.000 0.000 0.191 18 D C 1.730 178.057 176.300 0.045 0.000 0.997 18 D CA 1.710 55.735 54.000 0.041 0.000 0.834 18 D CB -0.718 40.106 40.800 0.041 0.000 0.956 18 D HN 0.486 nan 8.370 nan 0.000 0.448 19 Q N 0.676 120.519 119.800 0.071 0.000 2.112 19 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 19 Q C 2.345 178.356 176.000 0.019 0.000 0.987 19 Q CA 1.523 57.364 55.803 0.063 0.000 0.858 19 Q CB -0.202 28.617 28.738 0.134 0.000 0.905 19 Q HN 0.423 nan 8.270 nan 0.000 0.420 20 K N 0.073 120.494 120.400 0.036 0.000 2.209 20 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 20 K C 1.997 178.599 176.600 0.003 0.000 1.048 20 K CA 1.050 57.345 56.287 0.015 0.000 0.940 20 K CB -0.071 32.449 32.500 0.033 0.000 0.729 20 K HN 0.160 nan 8.250 nan 0.000 0.451 21 A N 1.290 124.116 122.820 0.011 0.000 1.930 21 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 21 A C 2.340 179.923 177.584 -0.002 0.000 1.176 21 A CA 1.293 53.334 52.037 0.006 0.000 0.632 21 A CB -0.461 18.546 19.000 0.011 0.000 0.819 21 A HN 0.278 nan 8.150 nan 0.000 0.445 22 A N 0.234 123.052 122.820 -0.003 0.000 1.892 22 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 22 A C 2.130 179.700 177.584 -0.024 0.000 1.188 22 A CA 1.661 53.692 52.037 -0.011 0.000 0.631 22 A CB -0.758 18.235 19.000 -0.011 0.000 0.822 22 A HN 0.473 nan 8.150 nan 0.000 0.447 23 L N -0.804 120.397 121.223 -0.036 0.000 2.127 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 23 L C 2.598 179.450 176.870 -0.030 0.000 1.089 23 L CA 1.933 56.745 54.840 -0.046 0.000 0.757 23 L CB -0.351 41.671 42.059 -0.061 0.000 0.899 23 L HN 0.542 nan 8.230 nan 0.000 0.434 24 K N 0.360 120.748 120.400 -0.020 0.000 2.155 24 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 24 K C 2.055 178.648 176.600 -0.012 0.000 1.052 24 K CA 1.157 57.436 56.287 -0.013 0.000 0.948 24 K CB -0.016 32.480 32.500 -0.007 0.000 0.728 24 K HN 0.218 nan 8.250 nan 0.000 0.448 25 A N 0.893 123.706 122.820 -0.011 0.000 1.929 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 25 A C 2.015 179.591 177.584 -0.013 0.000 1.176 25 A CA 0.907 52.938 52.037 -0.010 0.000 0.628 25 A CB -0.450 18.546 19.000 -0.007 0.000 0.816 25 A HN 0.308 nan 8.150 nan 0.000 0.444 26 L N -1.330 119.882 121.223 -0.018 0.000 2.217 26 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 26 L C 1.663 178.521 176.870 -0.020 0.000 1.107 26 L CA 0.798 55.625 54.840 -0.021 0.000 0.783 26 L CB -0.428 41.614 42.059 -0.029 0.000 0.919 26 L HN 0.617 nan 8.230 nan 0.000 0.442 27 G N 0.654 109.442 108.800 -0.020 0.000 2.164 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 27 G C -0.089 174.799 174.900 -0.021 0.000 1.031 27 G CA -0.451 44.639 45.100 -0.018 0.000 0.730 27 G HN 0.179 nan 8.290 nan 0.000 0.501 28 L N 0.002 121.209 121.223 -0.027 0.000 2.265 28 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 28 L C 1.550 178.402 176.870 -0.030 0.000 1.033 28 L CA -0.905 53.916 54.840 -0.032 0.000 0.814 28 L CB 1.077 43.109 42.059 -0.045 0.000 1.203 28 L HN 0.188 nan 8.230 nan 0.000 0.423 29 R N 2.212 122.697 120.500 -0.024 0.000 1.970 29 R HA 0.257 4.597 4.340 -0.000 0.000 0.200 29 R C 0.374 176.662 176.300 -0.020 0.000 1.457 29 R CA -0.174 55.914 56.100 -0.019 0.000 1.139 29 R CB 0.196 30.487 30.300 -0.014 0.000 0.977 29 R HN 0.535 nan 8.270 nan 0.000 0.477 30 R N 1.251 121.740 120.500 -0.018 0.000 2.649 30 R HA 0.259 4.599 4.340 -0.000 0.000 0.270 30 R C 0.058 176.344 176.300 -0.022 0.000 1.105 30 R CA -0.470 55.620 56.100 -0.017 0.000 1.193 30 R CB 0.354 30.646 30.300 -0.013 0.000 1.120 30 R HN 0.074 nan 8.270 nan 0.000 0.561 31 L N 2.340 123.551 121.223 -0.020 0.000 2.426 31 L HA -0.051 4.289 4.340 -0.000 0.000 0.271 31 L C 0.642 177.499 176.870 -0.022 0.000 1.169 31 L CA 0.303 55.129 54.840 -0.024 0.000 0.836 31 L CB 0.585 42.632 42.059 -0.019 0.000 1.112 31 L HN 0.771 nan 8.230 nan 0.000 0.465 32 Q N -0.088 119.696 119.800 -0.026 0.000 2.325 32 Q HA -0.284 4.056 4.340 -0.000 0.000 0.153 32 Q C 0.426 176.412 176.000 -0.022 0.000 0.593 32 Q CA 1.223 57.012 55.803 -0.022 0.000 1.337 32 Q CB -1.097 27.632 28.738 -0.016 0.000 1.265 32 Q HN 0.833 nan 8.270 nan 0.000 0.987 33 Q N 2.262 122.048 119.800 -0.023 0.000 2.362 33 Q HA 0.000 4.340 4.340 -0.000 0.000 0.305 33 Q C -0.375 175.611 176.000 -0.023 0.000 1.120 33 Q CA 0.763 56.554 55.803 -0.021 0.000 1.011 33 Q CB 0.368 29.094 28.738 -0.021 0.000 1.048 33 Q HN 0.157 nan 8.270 nan 0.000 0.386 34 E N 3.816 124.004 120.200 -0.020 0.000 2.318 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 34 E C -0.471 176.117 176.600 -0.019 0.000 1.069 34 E CA -0.435 55.953 56.400 -0.020 0.000 0.893 34 E CB 1.277 30.968 29.700 -0.016 0.000 1.076 34 E HN 0.446 nan 8.360 nan 0.000 0.414 35 R N 0.800 121.288 120.500 -0.019 0.000 2.522 35 R HA 0.174 4.514 4.340 -0.000 0.000 0.273 35 R C -1.485 174.805 176.300 -0.016 0.000 1.133 35 R CA -0.469 55.620 56.100 -0.017 0.000 0.969 35 R CB 1.450 31.739 30.300 -0.020 0.000 1.235 35 R HN 0.410 nan 8.270 nan 0.000 0.433 36 V N 3.743 123.650 119.914 -0.013 0.000 2.322 36 V HA 0.456 4.575 4.120 -0.000 0.000 0.258 36 V C -0.190 175.898 176.094 -0.010 0.000 1.074 36 V CA -0.528 61.765 62.300 -0.011 0.000 0.909 36 V CB 0.336 32.153 31.823 -0.009 0.000 1.090 36 V HN 0.503 nan 8.190 nan 0.000 0.486 37 L N 2.351 123.568 121.223 -0.011 0.000 2.344 37 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 37 L C 0.795 177.660 176.870 -0.008 0.000 1.035 37 L CA -0.700 54.134 54.840 -0.010 0.000 0.807 37 L CB 1.520 43.572 42.059 -0.012 0.000 1.237 37 L HN 0.566 nan 8.230 nan 0.000 0.442 38 E N 0.754 120.949 120.200 -0.007 0.000 3.271 38 E HA -0.152 4.198 4.350 -0.000 0.000 0.332 38 E C -0.399 176.198 176.600 -0.006 0.000 1.505 38 E CA 0.885 57.282 56.400 -0.006 0.000 1.676 38 E CB 0.276 29.973 29.700 -0.005 0.000 1.053 38 E HN 0.623 nan 8.360 nan 0.000 0.687 39 D N -1.137 119.260 120.400 -0.005 0.000 2.651 39 D HA 0.121 4.761 4.640 -0.000 0.000 0.280 39 D C -0.886 175.412 176.300 -0.003 0.000 1.496 39 D CA 0.314 54.311 54.000 -0.004 0.000 0.792 39 D CB -0.108 40.690 40.800 -0.004 0.000 1.144 39 D HN 0.436 nan 8.370 nan 0.000 0.470 40 T N -2.667 111.886 114.554 -0.003 0.000 2.663 40 T HA 0.103 4.453 4.350 -0.000 0.000 0.325 40 T C -1.472 173.227 174.700 -0.001 0.000 1.059 40 T CA -0.759 61.340 62.100 -0.002 0.000 1.039 40 T CB 0.908 69.775 68.868 -0.002 0.000 0.996 40 T HN -0.218 nan 8.240 nan 0.000 0.539 41 P HA 0.077 nan 4.420 nan 0.000 0.216 41 P C 1.732 179.032 177.300 0.000 0.000 1.153 41 P CA 1.427 64.527 63.100 0.000 0.000 0.844 41 P CB -0.369 31.332 31.700 0.001 0.000 0.787 42 A N -0.371 122.449 122.820 0.000 0.000 1.972 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 42 A C 2.077 179.660 177.584 -0.002 0.000 1.169 42 A CA 1.391 53.428 52.037 0.000 0.000 0.635 42 A CB -1.504 17.496 19.000 0.000 0.000 0.810 42 A HN 0.033 nan 8.150 nan 0.000 0.446 43 I N -0.278 120.291 120.570 -0.003 0.000 2.179 43 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 43 I C 2.558 178.671 176.117 -0.006 0.000 1.088 43 I CA 1.392 62.689 61.300 -0.005 0.000 1.357 43 I CB -1.371 36.626 38.000 -0.006 0.000 1.051 43 I HN 0.358 nan 8.210 nan 0.000 0.409 44 R N 0.504 121.002 120.500 -0.004 0.000 2.080 44 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 44 R C 2.419 178.718 176.300 -0.002 0.000 1.137 44 R CA 1.525 57.623 56.100 -0.003 0.000 0.943 44 R CB -0.950 29.350 30.300 -0.001 0.000 0.846 44 R HN 0.466 nan 8.270 nan 0.000 0.431 45 G N 0.961 109.761 108.800 0.001 0.000 2.663 45 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 45 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 45 G C 1.057 175.960 174.900 0.004 0.000 1.146 45 G CA 1.851 46.954 45.100 0.004 0.000 0.764 45 G HN 0.425 nan 8.290 nan 0.000 0.608 46 N N -0.466 118.234 118.700 -0.001 0.000 2.290 46 N HA 0.022 4.762 4.740 -0.000 0.000 0.179 46 N C 2.201 177.702 175.510 -0.015 0.000 1.016 46 N CA 0.787 53.833 53.050 -0.006 0.000 0.871 46 N CB 0.020 38.501 38.487 -0.010 0.000 0.987 46 N HN 0.206 nan 8.380 nan 0.000 0.431 47 V N 1.641 121.545 119.914 -0.017 0.000 2.469 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 47 V C 1.839 177.922 176.094 -0.019 0.000 1.064 47 V CA 1.614 63.898 62.300 -0.025 0.000 1.066 47 V CB -0.632 31.179 31.823 -0.019 0.000 0.667 47 V HN 0.316 nan 8.190 nan 0.000 0.461 48 E N 0.614 120.812 120.200 -0.004 0.000 1.997 48 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 48 E C 2.192 178.807 176.600 0.025 0.000 1.011 48 E CA 1.474 57.881 56.400 0.012 0.000 0.847 48 E CB -0.352 29.357 29.700 0.016 0.000 0.787 48 E HN 0.449 nan 8.360 nan 0.000 0.472 49 K N 0.805 121.224 120.400 0.032 0.000 2.464 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.200 49 K C 1.469 178.111 176.600 0.070 0.000 1.044 49 K CA 1.567 57.891 56.287 0.062 0.000 0.932 49 K CB -0.024 32.502 32.500 0.044 0.000 0.753 49 K HN 0.195 nan 8.250 nan 0.000 0.492 50 V N -5.078 114.811 119.914 -0.041 0.000 3.432 50 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 50 V C 1.653 177.533 176.094 -0.356 0.000 1.464 50 V CA 0.298 62.435 62.300 -0.272 0.000 1.046 50 V CB 0.095 31.765 31.823 -0.255 0.000 0.887 50 V HN 0.155 nan 8.190 nan 0.000 0.441 51 A N 2.297 125.060 122.820 -0.095 0.000 2.016 51 A HA -0.348 3.972 4.320 -0.000 0.000 0.225 51 A C 1.925 179.480 177.584 -0.049 0.000 1.230 51 A CA 2.993 55.006 52.037 -0.040 0.000 0.678 51 A CB -1.211 17.814 19.000 0.042 0.000 0.826 51 A HN 1.084 nan 8.150 nan 0.000 0.484 52 H N -2.430 116.619 119.070 -0.035 0.000 2.563 52 H HA 0.409 4.965 4.556 -0.000 0.000 0.272 52 H C 1.253 176.532 175.328 -0.082 0.000 1.005 52 H CA 1.005 57.035 56.048 -0.030 0.000 1.171 52 H CB -0.243 29.529 29.762 0.016 0.000 1.351 52 H HN 0.447 nan 8.280 nan 0.000 0.602 53 L N -0.380 120.576 121.223 -0.445 0.000 2.717 53 L HA 0.312 4.652 4.340 -0.000 0.000 0.239 53 L C 0.135 176.877 176.870 -0.213 0.000 1.086 53 L CA -0.273 54.348 54.840 -0.365 0.000 0.897 53 L CB 1.179 42.913 42.059 -0.541 0.000 1.214 53 L HN 0.188 nan 8.230 nan 0.000 0.508 54 V N 0.240 120.043 119.914 -0.184 0.000 2.960 54 V HA 0.512 4.632 4.120 -0.000 0.000 0.315 54 V C -0.927 175.125 176.094 -0.070 0.000 1.087 54 V CA -0.564 61.668 62.300 -0.114 0.000 0.982 54 V CB 2.538 34.294 31.823 -0.111 0.000 1.039 54 V HN 0.153 nan 8.190 nan 0.000 0.437 55 R N 2.949 123.419 120.500 -0.050 0.000 2.393 55 R HA 0.714 5.054 4.340 -0.000 0.000 0.315 55 R C -1.329 174.955 176.300 -0.028 0.000 0.952 55 R CA -0.452 55.629 56.100 -0.032 0.000 0.842 55 R CB 1.962 32.247 30.300 -0.024 0.000 1.163 55 R HN 0.561 nan 8.270 nan 0.000 0.450 56 V N 1.846 121.746 119.914 -0.022 0.000 2.850 56 V HA 0.507 4.627 4.120 -0.000 0.000 0.315 56 V C -0.007 176.080 176.094 -0.013 0.000 1.064 56 V CA -0.692 61.597 62.300 -0.019 0.000 0.979 56 V CB 1.908 33.721 31.823 -0.017 0.000 1.039 56 V HN 0.774 nan 8.190 nan 0.000 0.452 57 E N 0.922 121.115 120.200 -0.012 0.000 2.412 57 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 57 E C -1.891 174.705 176.600 -0.008 0.000 0.984 57 E CA -0.630 55.764 56.400 -0.009 0.000 0.788 57 E CB 2.673 32.367 29.700 -0.009 0.000 1.277 57 E HN 0.517 nan 8.360 nan 0.000 0.455 58 V N 0.109 120.019 119.914 -0.006 0.000 2.612 58 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 58 V C -0.154 175.937 176.094 -0.005 0.000 1.046 58 V CA -0.555 61.742 62.300 -0.006 0.000 0.946 58 V CB 1.197 33.018 31.823 -0.004 0.000 1.003 58 V HN 0.457 nan 8.190 nan 0.000 0.459 59 V N 1.495 121.405 119.914 -0.005 0.000 3.114 59 V HA 1.056 5.176 4.120 -0.000 0.000 0.308 59 V C 0.036 176.127 176.094 -0.004 0.000 1.168 59 V CA 0.339 62.636 62.300 -0.005 0.000 1.015 59 V CB 1.599 33.419 31.823 -0.006 0.000 1.050 59 V HN 1.519 nan 8.190 nan 0.000 0.433 60 E N 0.000 120.198 120.200 -0.004 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