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 2wdn_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 -0.004 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 0.029 nan 4.420 nan 0.000 0.250 2 P C -0.596 176.701 177.300 -0.006 0.000 1.198 2 P CA 0.529 63.627 63.100 -0.005 0.000 1.118 2 P CB -0.119 31.578 31.700 -0.004 0.000 1.208 3 R N 2.051 122.547 120.500 -0.006 0.000 2.777 3 R HA 0.062 4.402 4.340 -0.000 0.000 0.268 3 R C 0.560 176.854 176.300 -0.008 0.000 0.979 3 R CA 0.171 56.266 56.100 -0.007 0.000 1.117 3 R CB -0.068 30.227 30.300 -0.007 0.000 0.985 3 R HN 0.489 nan 8.270 nan 0.000 0.442 4 L N 1.031 122.248 121.223 -0.010 0.000 2.354 4 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 4 L C -0.108 176.753 176.870 -0.014 0.000 1.005 4 L CA -0.728 54.105 54.840 -0.012 0.000 0.819 4 L CB 1.884 43.935 42.059 -0.014 0.000 1.311 4 L HN 0.457 nan 8.230 nan 0.000 0.423 5 K N 3.038 123.429 120.400 -0.015 0.000 2.425 5 K HA 0.533 4.853 4.320 -0.000 0.000 0.259 5 K C -1.651 174.936 176.600 -0.021 0.000 0.978 5 K CA -0.445 55.832 56.287 -0.016 0.000 0.883 5 K CB 1.591 34.083 32.500 -0.014 0.000 1.110 5 K HN 0.367 nan 8.250 nan 0.000 0.436 6 V N 3.819 123.718 119.914 -0.024 0.000 2.459 6 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 6 V C -0.298 175.776 176.094 -0.033 0.000 1.029 6 V CA -0.920 61.361 62.300 -0.032 0.000 0.874 6 V CB 1.486 33.286 31.823 -0.038 0.000 0.985 6 V HN 0.666 nan 8.190 nan 0.000 0.438 7 K N 4.274 124.652 120.400 -0.037 0.000 2.413 7 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 7 K C -1.001 175.571 176.600 -0.046 0.000 0.946 7 K CA -0.761 55.505 56.287 -0.035 0.000 0.823 7 K CB 1.553 34.036 32.500 -0.027 0.000 1.109 7 K HN 0.621 nan 8.250 nan 0.000 0.427 8 L N 7.485 128.680 121.223 -0.048 0.000 2.485 8 L HA 0.095 4.435 4.340 -0.000 0.000 0.279 8 L C 0.438 177.279 176.870 -0.050 0.000 1.124 8 L CA 0.509 55.313 54.840 -0.060 0.000 0.888 8 L CB 0.791 42.816 42.059 -0.055 0.000 1.217 8 L HN 0.745 nan 8.230 nan 0.000 0.464 9 V N 2.355 122.235 119.914 -0.056 0.000 3.645 9 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 9 V C 0.566 176.639 176.094 -0.036 0.000 1.356 9 V CA -0.159 62.117 62.300 -0.039 0.000 1.051 9 V CB 0.051 31.856 31.823 -0.031 0.000 0.828 9 V HN 0.742 nan 8.190 nan 0.000 0.441 10 K N 0.759 121.122 120.400 -0.061 0.000 2.371 10 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 10 K C -0.391 176.167 176.600 -0.069 0.000 0.934 10 K CA -0.365 55.891 56.287 -0.050 0.000 0.798 10 K CB 2.203 34.670 32.500 -0.055 0.000 1.204 10 K HN 0.177 nan 8.250 nan 0.000 0.427 11 S N 3.855 119.548 115.700 -0.011 0.000 2.516 11 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 11 S C -1.422 173.186 174.600 0.014 0.000 1.286 11 S CA -1.349 56.856 58.200 0.008 0.000 1.066 11 S CB 0.657 63.886 63.200 0.048 0.000 0.884 11 S HN 0.541 nan 8.310 nan 0.000 0.491 12 P HA 0.037 nan 4.420 nan 0.000 0.237 12 P C 0.109 177.532 177.300 0.206 0.000 1.178 12 P CA 0.107 63.216 63.100 0.015 0.000 0.766 12 P CB -0.095 31.594 31.700 -0.018 0.000 0.876 13 I N 1.160 121.825 120.570 0.160 0.000 2.680 13 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 13 I C 1.750 177.973 176.117 0.176 0.000 1.144 13 I CA 1.538 62.921 61.300 0.138 0.000 1.370 13 I CB -0.951 37.100 38.000 0.084 0.000 1.420 13 I HN 0.236 nan 8.210 nan 0.000 0.540 14 G N 4.168 113.047 108.800 0.132 0.000 2.316 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 14 G C 0.092 174.967 174.900 -0.043 0.000 0.999 14 G CA -0.668 44.446 45.100 0.025 0.000 0.649 14 G HN 0.374 nan 8.290 nan 0.000 0.489 15 Y N 1.531 121.849 120.300 0.030 0.000 2.316 15 Y HA 0.552 5.102 4.550 -0.000 0.000 0.324 15 Y C -1.743 174.177 175.900 0.034 0.000 1.267 15 Y CA -2.115 56.009 58.100 0.041 0.000 1.311 15 Y CB 0.439 38.950 38.460 0.085 0.000 1.267 15 Y HN -0.059 nan 8.280 nan 0.000 0.516 16 P HA -0.032 nan 4.420 nan 0.000 0.265 16 P C 0.194 177.555 177.300 0.101 0.000 1.187 16 P CA 0.034 63.198 63.100 0.106 0.000 0.766 16 P CB 0.764 32.522 31.700 0.095 0.000 0.820 17 K N 2.808 123.247 120.400 0.065 0.000 2.074 17 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 17 K C 1.473 178.100 176.600 0.046 0.000 1.048 17 K CA 1.852 58.169 56.287 0.050 0.000 0.926 17 K CB -0.919 31.602 32.500 0.034 0.000 0.713 17 K HN 0.633 nan 8.250 nan 0.000 0.444 18 D N 0.143 120.571 120.400 0.047 0.000 2.182 18 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 18 D C 1.435 177.760 176.300 0.042 0.000 0.986 18 D CA 1.175 55.198 54.000 0.039 0.000 0.847 18 D CB -0.174 40.650 40.800 0.040 0.000 0.942 18 D HN 0.367 nan 8.370 nan 0.000 0.467 19 Q N 0.663 120.502 119.800 0.065 0.000 2.049 19 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 19 Q C 2.305 178.319 176.000 0.024 0.000 0.971 19 Q CA 0.810 56.647 55.803 0.056 0.000 0.833 19 Q CB -0.088 28.720 28.738 0.117 0.000 0.896 19 Q HN 0.314 nan 8.270 nan 0.000 0.434 20 K N 0.711 121.136 120.400 0.041 0.000 2.218 20 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 20 K C 2.028 178.633 176.600 0.008 0.000 1.046 20 K CA 1.162 57.463 56.287 0.023 0.000 0.933 20 K CB -0.151 32.372 32.500 0.039 0.000 0.728 20 K HN 0.159 nan 8.250 nan 0.000 0.454 21 A N 1.530 124.358 122.820 0.013 0.000 1.854 21 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 21 A C 2.427 180.009 177.584 -0.003 0.000 1.192 21 A CA 1.460 53.501 52.037 0.006 0.000 0.611 21 A CB -0.769 18.237 19.000 0.011 0.000 0.832 21 A HN 0.283 nan 8.150 nan 0.000 0.442 22 A N -0.039 122.778 122.820 -0.005 0.000 1.927 22 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 22 A C 2.188 179.756 177.584 -0.027 0.000 1.185 22 A CA 1.817 53.844 52.037 -0.015 0.000 0.639 22 A CB -0.824 18.165 19.000 -0.020 0.000 0.820 22 A HN 0.501 nan 8.150 nan 0.000 0.451 23 L N -0.858 120.345 121.223 -0.035 0.000 2.042 23 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 23 L C 2.688 179.541 176.870 -0.028 0.000 1.076 23 L CA 2.176 56.991 54.840 -0.042 0.000 0.749 23 L CB -0.391 41.640 42.059 -0.047 0.000 0.893 23 L HN 0.568 nan 8.230 nan 0.000 0.432 24 K N 0.106 120.495 120.400 -0.018 0.000 2.148 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 24 K C 2.089 178.681 176.600 -0.012 0.000 1.050 24 K CA 1.132 57.411 56.287 -0.013 0.000 0.942 24 K CB -0.041 32.455 32.500 -0.007 0.000 0.724 24 K HN 0.250 nan 8.250 nan 0.000 0.446 25 A N 1.516 124.328 122.820 -0.012 0.000 1.858 25 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 25 A C 2.123 179.698 177.584 -0.015 0.000 1.190 25 A CA 1.465 53.496 52.037 -0.011 0.000 0.617 25 A CB -0.741 18.253 19.000 -0.010 0.000 0.827 25 A HN 0.322 nan 8.150 nan 0.000 0.443 26 L N -1.754 119.456 121.223 -0.020 0.000 2.042 26 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 26 L C 1.945 178.803 176.870 -0.020 0.000 1.076 26 L CA 1.285 56.111 54.840 -0.023 0.000 0.749 26 L CB -0.458 41.582 42.059 -0.032 0.000 0.893 26 L HN 0.673 nan 8.230 nan 0.000 0.432 27 G N -0.975 107.813 108.800 -0.020 0.000 2.164 27 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.154 27 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.154 27 G C 0.072 174.960 174.900 -0.020 0.000 1.014 27 G CA -0.627 44.463 45.100 -0.017 0.000 0.683 27 G HN 0.108 nan 8.290 nan 0.000 0.500 28 L N 1.686 122.893 121.223 -0.026 0.000 2.401 28 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 28 L C 1.971 178.826 176.870 -0.025 0.000 1.151 28 L CA -0.564 54.258 54.840 -0.029 0.000 0.942 28 L CB 0.316 42.350 42.059 -0.041 0.000 1.283 28 L HN 0.175 nan 8.230 nan 0.000 0.442 29 R N 1.995 122.484 120.500 -0.019 0.000 2.048 29 R HA 0.100 4.440 4.340 -0.000 0.000 0.224 29 R C 0.817 177.109 176.300 -0.014 0.000 1.163 29 R CA 0.680 56.772 56.100 -0.014 0.000 0.956 29 R CB 0.173 30.467 30.300 -0.010 0.000 0.849 29 R HN 0.558 nan 8.270 nan 0.000 0.435 30 R N 0.608 121.100 120.500 -0.014 0.000 2.574 30 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 30 R C 0.079 176.368 176.300 -0.018 0.000 1.157 30 R CA -0.588 55.504 56.100 -0.013 0.000 1.187 30 R CB 0.400 30.694 30.300 -0.010 0.000 1.179 30 R HN 0.047 nan 8.270 nan 0.000 0.600 31 L N 0.731 121.945 121.223 -0.015 0.000 2.344 31 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 31 L C 0.061 176.921 176.870 -0.016 0.000 1.035 31 L CA -0.063 54.766 54.840 -0.019 0.000 0.807 31 L CB 1.164 43.215 42.059 -0.013 0.000 1.237 31 L HN 0.602 nan 8.230 nan 0.000 0.442 32 Q N 0.413 120.201 119.800 -0.020 0.000 2.258 32 Q HA -0.285 4.055 4.340 -0.000 0.000 0.167 32 Q C 0.011 176.000 176.000 -0.017 0.000 0.586 32 Q CA 1.568 57.361 55.803 -0.016 0.000 1.398 32 Q CB -1.322 27.409 28.738 -0.011 0.000 1.415 32 Q HN 0.846 nan 8.270 nan 0.000 0.903 33 Q N 1.200 120.989 119.800 -0.018 0.000 2.311 33 Q HA 0.141 4.481 4.340 -0.000 0.000 0.272 33 Q C -0.632 175.356 176.000 -0.020 0.000 1.012 33 Q CA 0.618 56.410 55.803 -0.017 0.000 0.891 33 Q CB 0.513 29.241 28.738 -0.018 0.000 1.201 33 Q HN 0.118 nan 8.270 nan 0.000 0.391 34 E N 4.032 124.222 120.200 -0.017 0.000 2.158 34 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 34 E C -0.944 175.646 176.600 -0.017 0.000 0.911 34 E CA -0.593 55.796 56.400 -0.018 0.000 0.767 34 E CB 1.918 31.609 29.700 -0.016 0.000 1.120 34 E HN 0.415 nan 8.360 nan 0.000 0.405 35 R N 2.435 122.924 120.500 -0.019 0.000 2.532 35 R HA 0.283 4.623 4.340 -0.000 0.000 0.297 35 R C -0.967 175.323 176.300 -0.017 0.000 0.984 35 R CA -0.648 55.442 56.100 -0.017 0.000 0.884 35 R CB 1.392 31.681 30.300 -0.019 0.000 1.182 35 R HN 0.397 nan 8.270 nan 0.000 0.442 36 V N 4.265 124.170 119.914 -0.014 0.000 2.408 36 V HA 0.426 4.546 4.120 -0.000 0.000 0.267 36 V C 0.048 176.135 176.094 -0.012 0.000 1.047 36 V CA -0.504 61.788 62.300 -0.013 0.000 0.937 36 V CB 0.505 32.322 31.823 -0.010 0.000 0.999 36 V HN 0.581 nan 8.190 nan 0.000 0.472 37 L N 2.123 123.338 121.223 -0.013 0.000 2.421 37 L HA 0.708 5.048 4.340 -0.000 0.000 0.267 37 L C 0.831 177.695 176.870 -0.010 0.000 1.036 37 L CA -0.879 53.954 54.840 -0.012 0.000 0.829 37 L CB 1.217 43.267 42.059 -0.014 0.000 1.437 37 L HN 0.591 nan 8.230 nan 0.000 0.488 38 E N 0.328 120.522 120.200 -0.009 0.000 4.505 38 E HA -0.048 4.302 4.350 -0.000 0.000 0.553 38 E C -0.468 176.127 176.600 -0.008 0.000 1.022 38 E CA 0.712 57.107 56.400 -0.008 0.000 3.619 38 E CB 0.238 29.934 29.700 -0.007 0.000 2.034 38 E HN 0.627 nan 8.360 nan 0.000 0.479 39 D N -1.257 119.139 120.400 -0.007 0.000 2.583 39 D HA 0.070 4.710 4.640 -0.000 0.000 0.282 39 D C -0.944 175.352 176.300 -0.006 0.000 1.485 39 D CA 0.466 54.462 54.000 -0.007 0.000 0.834 39 D CB -0.149 40.647 40.800 -0.006 0.000 1.258 39 D HN 0.370 nan 8.370 nan 0.000 0.470 40 T N -2.050 112.500 114.554 -0.006 0.000 2.795 40 T HA 0.153 4.503 4.350 -0.000 0.000 0.314 40 T C -1.446 173.251 174.700 -0.005 0.000 1.069 40 T CA -0.783 61.315 62.100 -0.005 0.000 1.071 40 T CB 1.155 70.021 68.868 -0.004 0.000 0.988 40 T HN -0.238 nan 8.240 nan 0.000 0.543 41 P HA -0.031 nan 4.420 nan 0.000 0.216 41 P C 1.652 178.950 177.300 -0.003 0.000 1.150 41 P CA 1.531 64.629 63.100 -0.003 0.000 0.837 41 P CB -0.311 31.388 31.700 -0.001 0.000 0.786 42 A N -0.353 122.465 122.820 -0.003 0.000 1.877 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 42 A C 2.175 179.755 177.584 -0.006 0.000 1.186 42 A CA 1.443 53.478 52.037 -0.004 0.000 0.620 42 A CB -1.526 17.472 19.000 -0.003 0.000 0.822 42 A HN 0.026 nan 8.150 nan 0.000 0.443 43 I N -0.309 120.257 120.570 -0.008 0.000 2.179 43 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 43 I C 2.578 178.687 176.117 -0.013 0.000 1.088 43 I CA 1.558 62.852 61.300 -0.011 0.000 1.357 43 I CB -1.146 36.847 38.000 -0.011 0.000 1.051 43 I HN 0.372 nan 8.210 nan 0.000 0.409 44 R N 0.428 120.922 120.500 -0.010 0.000 2.152 44 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 44 R C 2.349 178.643 176.300 -0.010 0.000 1.117 44 R CA 1.114 57.207 56.100 -0.011 0.000 0.981 44 R CB -0.578 29.718 30.300 -0.007 0.000 0.870 44 R HN 0.470 nan 8.270 nan 0.000 0.451 45 G N 1.443 110.239 108.800 -0.007 0.000 2.511 45 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 45 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 45 G C 1.034 175.929 174.900 -0.007 0.000 1.218 45 G CA 1.222 46.319 45.100 -0.004 0.000 0.788 45 G HN 0.294 nan 8.290 nan 0.000 0.560 46 N N 0.223 118.916 118.700 -0.012 0.000 2.084 46 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 46 N C 2.206 177.695 175.510 -0.035 0.000 1.030 46 N CA 1.326 54.365 53.050 -0.019 0.000 0.849 46 N CB -0.580 37.895 38.487 -0.021 0.000 1.012 46 N HN 0.163 nan 8.380 nan 0.000 0.423 47 V N 1.614 121.506 119.914 -0.037 0.000 2.370 47 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 47 V C 2.039 178.102 176.094 -0.052 0.000 1.068 47 V CA 1.614 63.883 62.300 -0.051 0.000 1.061 47 V CB -0.512 31.288 31.823 -0.038 0.000 0.656 47 V HN 0.334 nan 8.190 nan 0.000 0.455 48 E N 0.027 120.210 120.200 -0.028 0.000 2.110 48 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 48 E C 2.188 178.783 176.600 -0.008 0.000 0.988 48 E CA 1.140 57.532 56.400 -0.013 0.000 0.804 48 E CB -0.238 29.463 29.700 0.002 0.000 0.745 48 E HN 0.599 nan 8.360 nan 0.000 0.458 49 K N 1.007 121.399 120.400 -0.013 0.000 2.062 49 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 49 K C 1.788 178.349 176.600 -0.064 0.000 1.051 49 K CA 1.218 57.513 56.287 0.013 0.000 0.941 49 K CB 0.256 32.769 32.500 0.022 0.000 0.719 49 K HN 0.103 nan 8.250 nan 0.000 0.440 50 V N -1.871 117.929 119.914 -0.190 0.000 3.499 50 V HA 0.277 4.397 4.120 -0.000 0.000 0.308 50 V C 1.602 177.373 176.094 -0.539 0.000 1.319 50 V CA 0.633 62.669 62.300 -0.441 0.000 1.194 50 V CB -0.321 31.338 31.823 -0.273 0.000 1.072 50 V HN 0.200 nan 8.190 nan 0.000 0.426 51 A N 1.974 124.599 122.820 -0.325 0.000 2.009 51 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 51 A C 1.895 179.371 177.584 -0.180 0.000 1.175 51 A CA 2.550 54.483 52.037 -0.173 0.000 0.651 51 A CB -0.992 17.990 19.000 -0.030 0.000 0.815 51 A HN 1.060 nan 8.150 nan 0.000 0.459 52 H N -2.462 116.583 119.070 -0.042 0.000 2.533 52 H HA 0.526 5.082 4.556 -0.000 0.000 0.271 52 H C 0.897 176.168 175.328 -0.096 0.000 1.000 52 H CA 0.549 56.575 56.048 -0.038 0.000 1.149 52 H CB -0.274 29.494 29.762 0.011 0.000 1.375 52 H HN 0.394 nan 8.280 nan 0.000 0.582 53 L N 0.176 121.185 121.223 -0.356 0.000 2.920 53 L HA 0.284 4.624 4.340 -0.000 0.000 0.257 53 L C -0.298 176.467 176.870 -0.175 0.000 1.150 53 L CA -0.359 54.319 54.840 -0.270 0.000 0.959 53 L CB 1.115 42.931 42.059 -0.405 0.000 1.321 53 L HN 0.254 nan 8.230 nan 0.000 0.555 54 V N -3.071 116.748 119.914 -0.157 0.000 3.078 54 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 54 V C -0.818 175.234 176.094 -0.069 0.000 1.138 54 V CA -0.914 61.325 62.300 -0.103 0.000 1.007 54 V CB 2.226 33.985 31.823 -0.107 0.000 1.045 54 V HN 0.071 nan 8.190 nan 0.000 0.432 55 R N 0.994 121.465 120.500 -0.049 0.000 2.494 55 R HA 0.837 5.177 4.340 -0.000 0.000 0.305 55 R C -1.532 174.749 176.300 -0.031 0.000 0.959 55 R CA -0.646 55.434 56.100 -0.033 0.000 0.864 55 R CB 2.297 32.583 30.300 -0.023 0.000 1.159 55 R HN 0.684 nan 8.270 nan 0.000 0.446 56 V N 1.923 121.822 119.914 -0.026 0.000 2.555 56 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 56 V C -0.228 175.856 176.094 -0.016 0.000 1.038 56 V CA -0.763 61.523 62.300 -0.023 0.000 0.887 56 V CB 1.876 33.684 31.823 -0.025 0.000 0.991 56 V HN 0.760 nan 8.190 nan 0.000 0.434 57 E N 2.366 122.557 120.200 -0.015 0.000 2.293 57 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 57 E C -1.500 175.093 176.600 -0.010 0.000 0.879 57 E CA -0.689 55.704 56.400 -0.011 0.000 0.756 57 E CB 2.495 32.189 29.700 -0.010 0.000 1.208 57 E HN 0.534 nan 8.360 nan 0.000 0.428 58 V N 2.496 122.405 119.914 -0.008 0.000 2.498 58 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 58 V C 0.146 176.236 176.094 -0.007 0.000 1.048 58 V CA -0.368 61.928 62.300 -0.008 0.000 0.967 58 V CB 0.718 32.537 31.823 -0.006 0.000 0.988 58 V HN 0.470 nan 8.190 nan 0.000 0.473 59 V N 2.042 121.952 119.914 -0.007 0.000 3.181 59 V HA 1.079 5.199 4.120 -0.000 0.000 0.307 59 V C -0.012 176.079 176.094 -0.006 0.000 1.310 59 V CA 0.119 62.415 62.300 -0.006 0.000 1.067 59 V CB 1.762 33.581 31.823 -0.007 0.000 1.081 59 V HN 1.292 nan 8.190 nan 0.000 0.453 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