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 2x9u_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 32.598 32.600 -0.004 0.000 1.302 2 P HA -0.008 nan 4.420 nan 0.000 0.257 2 P C -1.407 175.890 177.300 -0.006 0.000 1.162 2 P CA 0.635 63.732 63.100 -0.005 0.000 0.762 2 P CB -0.157 31.540 31.700 -0.005 0.000 0.753 3 R N 2.843 123.339 120.500 -0.006 0.000 2.691 3 R HA 0.731 5.071 4.340 -0.000 0.000 0.259 3 R C -0.123 176.172 176.300 -0.009 0.000 1.048 3 R CA -1.201 54.894 56.100 -0.008 0.000 1.086 3 R CB 0.809 31.104 30.300 -0.008 0.000 1.166 3 R HN 0.311 nan 8.270 nan 0.000 0.526 4 L N 0.376 121.593 121.223 -0.011 0.000 2.334 4 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 4 L C -0.071 176.791 176.870 -0.014 0.000 1.020 4 L CA -0.844 53.988 54.840 -0.013 0.000 0.812 4 L CB 1.703 43.753 42.059 -0.015 0.000 1.264 4 L HN 0.663 nan 8.230 nan 0.000 0.439 5 K N 2.513 122.904 120.400 -0.016 0.000 2.701 5 K HA 0.356 4.676 4.320 -0.000 0.000 0.212 5 K C -1.210 175.378 176.600 -0.021 0.000 1.035 5 K CA -0.425 55.852 56.287 -0.017 0.000 1.048 5 K CB 1.345 33.837 32.500 -0.014 0.000 1.234 5 K HN 0.439 nan 8.250 nan 0.000 0.540 6 V N 0.421 120.320 119.914 -0.025 0.000 2.567 6 V HA 0.548 4.668 4.120 -0.000 0.000 0.289 6 V C -0.642 175.432 176.094 -0.033 0.000 1.049 6 V CA -0.541 61.739 62.300 -0.033 0.000 0.969 6 V CB 1.354 33.152 31.823 -0.041 0.000 0.995 6 V HN 0.667 nan 8.190 nan 0.000 0.471 7 K N 4.883 125.261 120.400 -0.037 0.000 2.463 7 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 7 K C -0.926 175.647 176.600 -0.045 0.000 0.942 7 K CA -0.823 55.444 56.287 -0.034 0.000 0.814 7 K CB 1.826 34.311 32.500 -0.026 0.000 1.122 7 K HN 0.949 nan 8.250 nan 0.000 0.425 8 L N 7.014 128.210 121.223 -0.045 0.000 2.500 8 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 8 L C 0.632 177.476 176.870 -0.043 0.000 1.149 8 L CA 0.210 55.017 54.840 -0.055 0.000 0.897 8 L CB 0.818 42.848 42.059 -0.048 0.000 1.178 8 L HN 0.790 nan 8.230 nan 0.000 0.473 9 V N 1.728 121.612 119.914 -0.050 0.000 3.484 9 V HA 0.279 4.399 4.120 -0.000 0.000 0.252 9 V C 0.683 176.763 176.094 -0.023 0.000 1.282 9 V CA -0.089 62.192 62.300 -0.031 0.000 1.104 9 V CB 0.065 31.872 31.823 -0.026 0.000 0.868 9 V HN 0.708 nan 8.190 nan 0.000 0.457 10 K N 1.381 121.757 120.400 -0.039 0.000 2.270 10 K HA 0.538 4.858 4.320 -0.000 0.000 0.255 10 K C -0.173 176.415 176.600 -0.020 0.000 0.936 10 K CA -0.296 55.983 56.287 -0.013 0.000 0.809 10 K CB 1.955 34.453 32.500 -0.004 0.000 1.131 10 K HN 0.278 nan 8.250 nan 0.000 0.427 11 S N 3.899 119.620 115.700 0.035 0.000 2.537 11 S HA 0.116 4.586 4.470 -0.000 0.000 0.286 11 S C -1.388 173.275 174.600 0.105 0.000 1.299 11 S CA -1.262 56.971 58.200 0.055 0.000 1.067 11 S CB 0.647 63.892 63.200 0.074 0.000 0.864 11 S HN 0.563 nan 8.310 nan 0.000 0.494 12 P HA 0.089 nan 4.420 nan 0.000 0.241 12 P C 0.151 177.640 177.300 0.315 0.000 1.191 12 P CA 0.224 63.400 63.100 0.128 0.000 0.771 12 P CB -0.129 31.586 31.700 0.025 0.000 0.929 13 I N 0.831 121.525 120.570 0.207 0.000 2.752 13 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 13 I C 1.561 177.763 176.117 0.142 0.000 1.180 13 I CA 1.330 62.717 61.300 0.144 0.000 1.404 13 I CB -0.735 37.316 38.000 0.085 0.000 1.389 13 I HN 0.178 nan 8.210 nan 0.000 0.549 14 G N 4.580 113.429 108.800 0.080 0.000 2.211 14 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 14 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 14 G C -0.140 174.652 174.900 -0.180 0.000 0.997 14 G CA -0.632 44.424 45.100 -0.072 0.000 0.652 14 G HN 0.502 nan 8.290 nan 0.000 0.500 15 Y N 0.965 121.283 120.300 0.030 0.000 2.403 15 Y HA 0.591 5.141 4.550 -0.000 0.000 0.323 15 Y C -1.698 174.221 175.900 0.031 0.000 1.226 15 Y CA -2.305 55.818 58.100 0.039 0.000 1.235 15 Y CB 0.634 39.145 38.460 0.085 0.000 1.248 15 Y HN -0.064 nan 8.280 nan 0.000 0.489 16 P HA -0.048 nan 4.420 nan 0.000 0.269 16 P C 0.321 177.679 177.300 0.097 0.000 1.211 16 P CA -0.076 63.087 63.100 0.104 0.000 0.781 16 P CB 0.788 32.542 31.700 0.091 0.000 0.877 17 K N 2.157 122.594 120.400 0.062 0.000 2.020 17 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 17 K C 1.518 178.147 176.600 0.047 0.000 1.050 17 K CA 2.114 58.430 56.287 0.049 0.000 0.929 17 K CB -1.262 31.258 32.500 0.033 0.000 0.714 17 K HN 0.657 nan 8.250 nan 0.000 0.443 18 D N 1.134 121.561 120.400 0.045 0.000 2.133 18 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 18 D C 1.662 177.986 176.300 0.041 0.000 1.001 18 D CA 1.533 55.556 54.000 0.038 0.000 0.844 18 D CB -0.645 40.178 40.800 0.039 0.000 0.944 18 D HN 0.371 nan 8.370 nan 0.000 0.447 19 Q N 0.327 120.166 119.800 0.064 0.000 2.226 19 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 19 Q C 2.185 178.199 176.000 0.022 0.000 0.975 19 Q CA 0.987 56.823 55.803 0.055 0.000 0.866 19 Q CB -0.068 28.741 28.738 0.118 0.000 0.915 19 Q HN 0.440 nan 8.270 nan 0.000 0.440 20 K N 0.083 120.507 120.400 0.041 0.000 2.228 20 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 20 K C 1.971 178.576 176.600 0.009 0.000 1.051 20 K CA 0.817 57.119 56.287 0.025 0.000 0.960 20 K CB 0.091 32.616 32.500 0.042 0.000 0.743 20 K HN 0.096 nan 8.250 nan 0.000 0.458 21 A N 1.579 124.406 122.820 0.012 0.000 1.898 21 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 21 A C 2.383 179.965 177.584 -0.003 0.000 1.183 21 A CA 1.312 53.352 52.037 0.006 0.000 0.622 21 A CB -0.496 18.509 19.000 0.010 0.000 0.824 21 A HN 0.254 nan 8.150 nan 0.000 0.444 22 A N 0.138 122.954 122.820 -0.006 0.000 1.892 22 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 22 A C 2.161 179.729 177.584 -0.027 0.000 1.188 22 A CA 1.682 53.709 52.037 -0.016 0.000 0.631 22 A CB -0.730 18.258 19.000 -0.021 0.000 0.822 22 A HN 0.478 nan 8.150 nan 0.000 0.447 23 L N -0.776 120.426 121.223 -0.035 0.000 2.042 23 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 23 L C 2.666 179.520 176.870 -0.027 0.000 1.076 23 L CA 2.045 56.860 54.840 -0.042 0.000 0.749 23 L CB -0.409 41.622 42.059 -0.047 0.000 0.893 23 L HN 0.522 nan 8.230 nan 0.000 0.432 24 K N 0.312 120.702 120.400 -0.017 0.000 2.002 24 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 24 K C 2.168 178.761 176.600 -0.012 0.000 1.048 24 K CA 1.498 57.779 56.287 -0.011 0.000 0.930 24 K CB -0.196 32.301 32.500 -0.005 0.000 0.714 24 K HN 0.244 nan 8.250 nan 0.000 0.438 25 A N 1.456 124.269 122.820 -0.011 0.000 1.927 25 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 25 A C 2.152 179.728 177.584 -0.014 0.000 1.185 25 A CA 1.775 53.806 52.037 -0.011 0.000 0.639 25 A CB -0.762 18.232 19.000 -0.010 0.000 0.820 25 A HN 0.391 nan 8.150 nan 0.000 0.451 26 L N -2.105 119.106 121.223 -0.020 0.000 2.156 26 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 26 L C 1.840 178.698 176.870 -0.020 0.000 1.095 26 L CA 0.820 55.646 54.840 -0.023 0.000 0.770 26 L CB -0.393 41.646 42.059 -0.032 0.000 0.914 26 L HN 0.665 nan 8.230 nan 0.000 0.439 27 G N -0.012 108.777 108.800 -0.019 0.000 2.138 27 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 27 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 27 G C 0.004 174.893 174.900 -0.018 0.000 0.998 27 G CA -0.568 44.523 45.100 -0.016 0.000 0.668 27 G HN 0.131 nan 8.290 nan 0.000 0.516 28 L N 0.557 121.766 121.223 -0.023 0.000 2.260 28 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 28 L C 1.680 178.537 176.870 -0.020 0.000 1.057 28 L CA -0.773 54.052 54.840 -0.025 0.000 0.811 28 L CB 1.017 43.054 42.059 -0.036 0.000 1.184 28 L HN 0.146 nan 8.230 nan 0.000 0.429 29 R N 2.300 122.791 120.500 -0.015 0.000 2.064 29 R HA 0.210 4.550 4.340 -0.000 0.000 0.210 29 R C 0.243 176.538 176.300 -0.009 0.000 1.221 29 R CA 0.179 56.273 56.100 -0.010 0.000 1.055 29 R CB 0.356 30.651 30.300 -0.007 0.000 0.946 29 R HN 0.570 nan 8.270 nan 0.000 0.459 30 R N 0.725 121.219 120.500 -0.009 0.000 2.674 30 R HA 0.399 4.739 4.340 -0.000 0.000 0.266 30 R C -0.268 176.026 176.300 -0.011 0.000 1.016 30 R CA -0.701 55.395 56.100 -0.007 0.000 1.062 30 R CB 0.924 31.221 30.300 -0.005 0.000 1.142 30 R HN -0.031 nan 8.270 nan 0.000 0.517 31 L N 2.682 123.901 121.223 -0.007 0.000 2.416 31 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 31 L C 0.288 177.152 176.870 -0.010 0.000 1.161 31 L CA 0.379 55.213 54.840 -0.010 0.000 0.845 31 L CB 0.605 42.661 42.059 -0.003 0.000 1.119 31 L HN 0.761 nan 8.230 nan 0.000 0.464 32 Q N -0.132 119.660 119.800 -0.014 0.000 2.371 32 Q HA -0.235 4.105 4.340 -0.000 0.000 0.169 32 Q C 0.207 176.199 176.000 -0.014 0.000 0.577 32 Q CA 1.190 56.986 55.803 -0.012 0.000 1.340 32 Q CB -1.101 27.633 28.738 -0.008 0.000 1.201 32 Q HN 0.843 nan 8.270 nan 0.000 0.984 33 Q N 1.536 121.327 119.800 -0.015 0.000 2.337 33 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 33 Q C -0.552 175.437 176.000 -0.018 0.000 1.002 33 Q CA 0.529 56.324 55.803 -0.015 0.000 0.888 33 Q CB 0.597 29.327 28.738 -0.015 0.000 1.222 33 Q HN 0.171 nan 8.270 nan 0.000 0.400 34 E N 3.460 123.651 120.200 -0.016 0.000 2.221 34 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 34 E C -0.967 175.623 176.600 -0.016 0.000 0.933 34 E CA -0.876 55.513 56.400 -0.017 0.000 0.809 34 E CB 1.921 31.612 29.700 -0.015 0.000 1.190 34 E HN 0.473 nan 8.360 nan 0.000 0.406 35 R N 1.156 121.645 120.500 -0.018 0.000 2.510 35 R HA 0.280 4.620 4.340 -0.000 0.000 0.287 35 R C -1.393 174.897 176.300 -0.016 0.000 1.084 35 R CA -0.569 55.521 56.100 -0.016 0.000 0.934 35 R CB 1.988 32.277 30.300 -0.018 0.000 1.201 35 R HN 0.286 nan 8.270 nan 0.000 0.431 36 V N 5.477 125.383 119.914 -0.013 0.000 2.432 36 V HA 0.442 4.562 4.120 -0.000 0.000 0.271 36 V C 0.261 176.348 176.094 -0.012 0.000 1.046 36 V CA -0.340 61.953 62.300 -0.012 0.000 0.945 36 V CB 0.837 32.654 31.823 -0.010 0.000 0.992 36 V HN 0.538 nan 8.190 nan 0.000 0.471 37 L N 2.457 123.672 121.223 -0.012 0.000 2.277 37 L HA 0.678 5.018 4.340 -0.000 0.000 0.254 37 L C 0.050 176.913 176.870 -0.010 0.000 1.044 37 L CA -1.140 53.693 54.840 -0.012 0.000 0.842 37 L CB 1.447 43.498 42.059 -0.014 0.000 1.422 37 L HN 0.379 nan 8.230 nan 0.000 0.422 38 E N 0.311 120.506 120.200 -0.009 0.000 2.409 38 E HA -0.023 4.327 4.350 -0.000 0.000 0.257 38 E C -0.578 176.017 176.600 -0.009 0.000 1.150 38 E CA 0.205 56.601 56.400 -0.008 0.000 0.942 38 E CB 0.822 30.518 29.700 -0.007 0.000 0.979 38 E HN 0.543 nan 8.360 nan 0.000 0.447 39 D N -0.257 120.138 120.400 -0.008 0.000 2.342 39 D HA -0.022 4.618 4.640 -0.000 0.000 0.221 39 D C 0.264 176.560 176.300 -0.007 0.000 1.101 39 D CA 0.054 54.050 54.000 -0.008 0.000 0.837 39 D CB 0.267 41.063 40.800 -0.007 0.000 0.938 39 D HN 0.288 nan 8.370 nan 0.000 0.508 40 T N -0.428 114.123 114.554 -0.006 0.000 2.854 40 T HA -0.029 4.321 4.350 -0.000 0.000 0.336 40 T C -1.464 173.233 174.700 -0.006 0.000 1.095 40 T CA -0.952 61.145 62.100 -0.005 0.000 1.118 40 T CB 1.003 69.868 68.868 -0.005 0.000 1.025 40 T HN -0.092 nan 8.240 nan 0.000 0.549 41 P HA 0.039 nan 4.420 nan 0.000 0.217 41 P C 1.261 178.558 177.300 -0.005 0.000 1.150 41 P CA 1.381 64.478 63.100 -0.004 0.000 0.832 41 P CB -0.141 31.557 31.700 -0.003 0.000 0.787 42 A N -0.922 121.895 122.820 -0.005 0.000 2.067 42 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 42 A C 1.919 179.499 177.584 -0.007 0.000 1.158 42 A CA 1.193 53.227 52.037 -0.005 0.000 0.661 42 A CB -1.193 17.805 19.000 -0.004 0.000 0.801 42 A HN 0.059 nan 8.150 nan 0.000 0.452 43 I N -0.323 120.242 120.570 -0.009 0.000 2.852 43 I HA -0.043 4.127 4.170 -0.000 0.000 0.264 43 I C 2.328 178.436 176.117 -0.015 0.000 1.179 43 I CA 0.778 62.071 61.300 -0.012 0.000 1.480 43 I CB -1.013 36.979 38.000 -0.012 0.000 1.111 43 I HN 0.365 nan 8.210 nan 0.000 0.441 44 R N 0.486 120.979 120.500 -0.012 0.000 2.075 44 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 44 R C 2.352 178.644 176.300 -0.013 0.000 1.114 44 R CA 1.133 57.225 56.100 -0.014 0.000 0.972 44 R CB -0.897 29.397 30.300 -0.010 0.000 0.869 44 R HN 0.319 nan 8.270 nan 0.000 0.437 45 G N 1.882 110.677 108.800 -0.009 0.000 2.547 45 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 45 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 45 G C 1.150 176.045 174.900 -0.009 0.000 1.140 45 G CA 1.502 46.599 45.100 -0.006 0.000 0.760 45 G HN 0.396 nan 8.290 nan 0.000 0.583 46 N N -0.508 118.183 118.700 -0.015 0.000 2.300 46 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 46 N C 2.111 177.596 175.510 -0.040 0.000 1.016 46 N CA 0.708 53.744 53.050 -0.023 0.000 0.876 46 N CB 0.071 38.544 38.487 -0.023 0.000 0.979 46 N HN 0.212 nan 8.380 nan 0.000 0.432 47 V N 1.529 121.420 119.914 -0.039 0.000 2.809 47 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 47 V C 1.821 177.883 176.094 -0.055 0.000 1.080 47 V CA 1.269 63.536 62.300 -0.054 0.000 1.102 47 V CB -0.372 31.426 31.823 -0.042 0.000 0.705 47 V HN 0.294 nan 8.190 nan 0.000 0.475 48 E N 0.557 120.737 120.200 -0.032 0.000 2.112 48 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 48 E C 2.108 178.702 176.600 -0.010 0.000 0.979 48 E CA 0.678 57.068 56.400 -0.016 0.000 0.814 48 E CB -0.144 29.555 29.700 -0.002 0.000 0.762 48 E HN 0.546 nan 8.360 nan 0.000 0.460 49 K N 1.435 121.828 120.400 -0.012 0.000 2.147 49 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 49 K C 1.726 178.309 176.600 -0.028 0.000 1.049 49 K CA 1.371 57.665 56.287 0.012 0.000 0.936 49 K CB 0.232 32.736 32.500 0.008 0.000 0.722 49 K HN 0.111 nan 8.250 nan 0.000 0.446 50 V N -3.363 116.455 119.914 -0.160 0.000 3.214 50 V HA 0.387 4.507 4.120 -0.000 0.000 0.330 50 V C 1.455 177.241 176.094 -0.513 0.000 1.403 50 V CA 0.323 62.364 62.300 -0.431 0.000 1.143 50 V CB 0.064 31.704 31.823 -0.305 0.000 1.098 50 V HN 0.170 nan 8.190 nan 0.000 0.463 51 A N 2.308 124.968 122.820 -0.267 0.000 1.915 51 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 51 A C 2.005 179.481 177.584 -0.181 0.000 1.198 51 A CA 2.836 54.783 52.037 -0.151 0.000 0.647 51 A CB -1.276 17.709 19.000 -0.025 0.000 0.825 51 A HN 1.061 nan 8.150 nan 0.000 0.456 52 H N -1.291 117.744 119.070 -0.058 0.000 2.541 52 H HA 0.138 4.694 4.556 -0.000 0.000 0.289 52 H C 1.128 176.394 175.328 -0.103 0.000 1.054 52 H CA 1.397 57.409 56.048 -0.059 0.000 1.250 52 H CB -0.451 29.291 29.762 -0.033 0.000 1.369 52 H HN 0.455 nan 8.280 nan 0.000 0.578 53 L N -0.099 120.878 121.223 -0.410 0.000 2.858 53 L HA 0.337 4.677 4.340 -0.000 0.000 0.251 53 L C -0.445 176.314 176.870 -0.185 0.000 1.149 53 L CA -0.359 54.314 54.840 -0.278 0.000 0.955 53 L CB 1.090 42.908 42.059 -0.401 0.000 1.289 53 L HN 0.046 nan 8.230 nan 0.000 0.542 54 V N 0.053 119.861 119.914 -0.175 0.000 2.769 54 V HA 0.419 4.539 4.120 -0.000 0.000 0.312 54 V C -0.360 175.689 176.094 -0.074 0.000 1.061 54 V CA -0.660 61.571 62.300 -0.115 0.000 0.931 54 V CB 2.648 34.397 31.823 -0.124 0.000 1.010 54 V HN 0.122 nan 8.190 nan 0.000 0.433 55 R N 2.115 122.583 120.500 -0.052 0.000 2.246 55 R HA 0.682 5.022 4.340 -0.000 0.000 0.332 55 R C -1.345 174.935 176.300 -0.033 0.000 0.974 55 R CA -0.295 55.785 56.100 -0.035 0.000 0.837 55 R CB 1.537 31.821 30.300 -0.026 0.000 1.145 55 R HN 0.611 nan 8.270 nan 0.000 0.467 56 V N 3.222 123.118 119.914 -0.030 0.000 2.532 56 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 56 V C -0.132 175.951 176.094 -0.019 0.000 1.041 56 V CA -0.646 61.638 62.300 -0.026 0.000 0.926 56 V CB 1.668 33.474 31.823 -0.027 0.000 0.992 56 V HN 0.729 nan 8.190 nan 0.000 0.457 57 E N 2.336 122.526 120.200 -0.017 0.000 2.246 57 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 57 E C -1.504 175.089 176.600 -0.012 0.000 0.880 57 E CA -0.610 55.782 56.400 -0.013 0.000 0.762 57 E CB 2.146 31.838 29.700 -0.012 0.000 1.180 57 E HN 0.502 nan 8.360 nan 0.000 0.416 58 V N 5.116 125.024 119.914 -0.010 0.000 2.372 58 V HA 0.303 4.423 4.120 -0.000 0.000 0.261 58 V C -0.136 175.953 176.094 -0.007 0.000 1.055 58 V CA -0.185 62.110 62.300 -0.009 0.000 0.930 58 V CB 0.436 32.255 31.823 -0.007 0.000 1.031 58 V HN 0.447 nan 8.190 nan 0.000 0.479 59 V N 3.156 123.066 119.914 -0.008 0.000 3.181 59 V HA 1.074 5.194 4.120 -0.000 0.000 0.308 59 V C -0.015 176.075 176.094 -0.006 0.000 1.214 59 V CA 0.061 62.357 62.300 -0.007 0.000 1.053 59 V CB 2.050 33.868 31.823 -0.007 0.000 1.069 59 V HN 0.988 nan 8.190 nan 0.000 0.441 60 E N 0.000 120.197 120.200 -0.006 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