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 3ofc_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 K N 0.941 121.335 120.400 -0.009 0.000 2.287 2 K HA 0.269 4.589 4.320 -0.000 0.000 0.199 2 K C 0.656 177.249 176.600 -0.012 0.000 1.061 2 K CA 2.150 58.431 56.287 -0.010 0.000 0.976 2 K CB 0.037 32.532 32.500 -0.010 0.000 0.898 2 K HN 1.658 nan 8.250 nan 0.000 0.492 3 T N -0.409 114.136 114.554 -0.014 0.000 0.541 3 T HA -0.221 4.129 4.350 -0.000 0.000 0.774 3 T C -0.266 174.422 174.700 -0.019 0.000 0.992 3 T CA 0.844 62.933 62.100 -0.017 0.000 4.077 3 T CB -1.244 67.613 68.868 -0.018 0.000 2.303 3 T HN 0.727 nan 8.240 nan 0.000 0.398 4 I N 0.074 120.630 120.570 -0.024 0.000 2.800 4 I HA 0.660 4.830 4.170 -0.000 0.000 0.294 4 I C -1.743 174.355 176.117 -0.033 0.000 1.538 4 I CA -1.459 59.825 61.300 -0.026 0.000 1.010 4 I CB 1.920 39.906 38.000 -0.024 0.000 1.381 4 I HN 0.933 nan 8.210 nan 0.000 0.462 5 K N 7.022 127.401 120.400 -0.036 0.000 2.213 5 K HA 0.687 5.007 4.320 -0.000 0.000 0.270 5 K C -0.984 175.588 176.600 -0.047 0.000 1.002 5 K CA -0.277 55.983 56.287 -0.046 0.000 0.868 5 K CB 1.982 34.454 32.500 -0.047 0.000 1.093 5 K HN 0.460 nan 8.250 nan 0.000 0.454 6 I N 2.354 122.891 120.570 -0.054 0.000 2.404 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 6 I C -0.499 175.588 176.117 -0.051 0.000 0.992 6 I CA -0.621 60.649 61.300 -0.050 0.000 1.149 6 I CB 2.147 40.120 38.000 -0.047 0.000 1.315 6 I HN 0.575 nan 8.210 nan 0.000 0.446 7 T N 4.247 118.778 114.554 -0.038 0.000 2.876 7 T HA 0.204 4.554 4.350 -0.000 0.000 0.289 7 T C 0.294 174.989 174.700 -0.008 0.000 1.014 7 T CA -0.545 61.542 62.100 -0.021 0.000 0.986 7 T CB 2.389 71.246 68.868 -0.019 0.000 1.021 7 T HN 0.550 nan 8.240 nan 0.000 0.458 8 Q N 0.695 120.507 119.800 0.021 0.000 2.415 8 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 8 Q C 1.159 177.167 176.000 0.014 0.000 0.946 8 Q CA 0.299 56.112 55.803 0.018 0.000 0.951 8 Q CB -0.222 28.544 28.738 0.046 0.000 1.026 8 Q HN 0.999 nan 8.270 nan 0.000 0.510 9 T N 0.074 114.636 114.554 0.013 0.000 11.296 9 T HA -0.327 4.023 4.350 -0.000 0.000 0.419 9 T C 0.414 175.134 174.700 0.033 0.000 1.442 9 T CA 2.343 64.453 62.100 0.017 0.000 2.414 9 T CB -0.206 68.665 68.868 0.006 0.000 2.902 9 T HN 0.467 nan 8.240 nan 0.000 1.000 10 R N -0.047 120.479 120.500 0.044 0.000 2.774 10 R HA 0.575 4.915 4.340 -0.000 0.000 0.272 10 R C -0.654 175.687 176.300 0.069 0.000 1.000 10 R CA -0.063 56.077 56.100 0.066 0.000 0.906 10 R CB 1.918 32.284 30.300 0.109 0.000 1.227 10 R HN 0.216 nan 8.270 nan 0.000 0.468 11 S N 0.453 116.191 115.700 0.064 0.000 2.573 11 S HA 0.253 4.723 4.470 -0.000 0.000 0.277 11 S C 0.417 175.066 174.600 0.081 0.000 1.346 11 S CA 0.362 58.596 58.200 0.058 0.000 1.034 11 S CB 0.995 64.221 63.200 0.044 0.000 0.879 11 S HN 0.631 nan 8.310 nan 0.000 0.528 12 A N 4.463 127.324 122.820 0.069 0.000 2.574 12 A HA 0.380 4.700 4.320 -0.000 0.000 0.283 12 A C 1.236 178.866 177.584 0.077 0.000 1.270 12 A CA -0.399 51.691 52.037 0.089 0.000 0.945 12 A CB -0.349 18.694 19.000 0.071 0.000 1.127 12 A HN 0.827 nan 8.150 nan 0.000 0.522 13 I N -0.296 120.310 120.570 0.059 0.000 2.130 13 I HA -0.104 4.066 4.170 -0.000 0.000 0.234 13 I C 2.401 178.543 176.117 0.042 0.000 1.067 13 I CA 1.554 62.879 61.300 0.042 0.000 1.339 13 I CB -0.219 37.798 38.000 0.029 0.000 1.073 13 I HN 0.415 nan 8.210 nan 0.000 0.405 14 G N 0.773 109.596 108.800 0.038 0.000 3.155 14 G HA2 0.022 3.982 3.960 -0.000 0.000 0.213 14 G HA3 0.022 3.982 3.960 -0.000 0.000 0.213 14 G C 0.532 175.457 174.900 0.041 0.000 1.196 14 G CA -0.203 44.913 45.100 0.028 0.000 0.846 14 G HN 0.093 nan 8.290 nan 0.000 0.516 15 R N -0.602 119.947 120.500 0.081 0.000 2.637 15 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 15 R C 0.891 177.242 176.300 0.085 0.000 1.089 15 R CA -0.466 55.718 56.100 0.141 0.000 1.177 15 R CB 0.396 30.850 30.300 0.255 0.000 1.091 15 R HN 0.125 nan 8.270 nan 0.000 0.540 16 L N 2.235 123.488 121.223 0.050 0.000 2.444 16 L HA 0.082 4.422 4.340 -0.000 0.000 0.251 16 L C -1.309 175.534 176.870 -0.045 0.000 1.247 16 L CA -0.913 53.862 54.840 -0.109 0.000 0.825 16 L CB 0.286 42.103 42.059 -0.403 0.000 1.129 16 L HN 0.556 nan 8.230 nan 0.000 0.527 17 P HA 0.049 nan 4.420 nan 0.000 0.232 17 P C 0.776 178.079 177.300 0.005 0.000 1.170 17 P CA 0.701 63.794 63.100 -0.012 0.000 0.824 17 P CB 0.310 31.998 31.700 -0.019 0.000 0.896 18 K N -0.888 119.496 120.400 -0.027 0.000 2.031 18 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 18 K C 2.016 178.697 176.600 0.135 0.000 1.049 18 K CA 1.126 57.431 56.287 0.030 0.000 0.939 18 K CB -0.623 31.885 32.500 0.014 0.000 0.717 18 K HN 0.196 nan 8.250 nan 0.000 0.438 19 H N 1.380 120.488 119.070 0.063 0.000 2.357 19 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 19 H C 1.902 177.259 175.328 0.048 0.000 1.108 19 H CA 1.403 57.498 56.048 0.079 0.000 1.273 19 H CB -0.120 29.747 29.762 0.176 0.000 1.367 19 H HN 0.152 nan 8.280 nan 0.000 0.498 20 K N -0.010 120.494 120.400 0.174 0.000 1.973 20 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 20 K C 2.452 179.091 176.600 0.066 0.000 1.045 20 K CA 0.998 57.344 56.287 0.098 0.000 0.937 20 K CB -0.209 32.333 32.500 0.070 0.000 0.721 20 K HN 0.210 nan 8.250 nan 0.000 0.438 21 A N 0.918 123.771 122.820 0.055 0.000 2.042 21 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 21 A C 2.182 179.788 177.584 0.038 0.000 1.167 21 A CA 2.294 54.354 52.037 0.038 0.000 0.649 21 A CB -1.015 18.003 19.000 0.031 0.000 0.809 21 A HN 0.336 nan 8.150 nan 0.000 0.457 22 T N -0.171 114.415 114.554 0.052 0.000 2.668 22 T HA -0.050 4.300 4.350 -0.000 0.000 0.258 22 T C 1.751 176.460 174.700 0.015 0.000 1.051 22 T CA 1.266 63.387 62.100 0.035 0.000 1.155 22 T CB -0.374 68.521 68.868 0.046 0.000 0.864 22 T HN 0.210 nan 8.240 nan 0.000 0.413 23 L N 1.145 122.375 121.223 0.013 0.000 2.058 23 L HA -0.187 4.153 4.340 -0.000 0.000 0.226 23 L C 2.386 179.265 176.870 0.015 0.000 1.089 23 L CA 1.654 56.497 54.840 0.005 0.000 0.799 23 L CB -1.433 40.636 42.059 0.017 0.000 0.900 23 L HN 0.296 nan 8.230 nan 0.000 0.442 24 L N -0.868 120.367 121.223 0.020 0.000 2.013 24 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 24 L C 2.186 179.066 176.870 0.017 0.000 1.073 24 L CA 1.983 56.834 54.840 0.018 0.000 0.753 24 L CB -0.734 41.335 42.059 0.017 0.000 0.890 24 L HN 0.380 nan 8.230 nan 0.000 0.432 25 G N -0.871 107.938 108.800 0.015 0.000 2.598 25 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 25 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 25 G C 1.450 176.355 174.900 0.009 0.000 1.131 25 G CA 0.298 45.405 45.100 0.012 0.000 0.785 25 G HN 0.394 nan 8.290 nan 0.000 0.539 26 L N -0.229 120.999 121.223 0.008 0.000 2.509 26 L HA 0.213 4.553 4.340 -0.000 0.000 0.222 26 L C 2.148 179.034 176.870 0.026 0.000 1.123 26 L CA 0.575 55.419 54.840 0.006 0.000 0.856 26 L CB 0.116 42.170 42.059 -0.008 0.000 0.985 26 L HN 0.362 nan 8.230 nan 0.000 0.456 27 G N 0.552 109.375 108.800 0.039 0.000 2.162 27 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 27 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 27 G C 0.264 175.242 174.900 0.131 0.000 0.976 27 G CA -0.160 44.981 45.100 0.068 0.000 0.655 27 G HN 0.228 nan 8.290 nan 0.000 0.533 28 L N 0.296 121.585 121.223 0.110 0.000 2.500 28 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 28 L C 1.953 178.849 176.870 0.043 0.000 1.149 28 L CA -0.270 54.663 54.840 0.156 0.000 0.897 28 L CB 0.567 42.672 42.059 0.077 0.000 1.178 28 L HN 0.178 nan 8.230 nan 0.000 0.473 29 R N 2.648 123.088 120.500 -0.102 0.000 2.175 29 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 29 R C 0.052 176.256 176.300 -0.160 0.000 1.018 29 R CA 0.278 56.225 56.100 -0.255 0.000 1.029 29 R CB 0.477 30.432 30.300 -0.574 0.000 0.959 29 R HN 0.574 nan 8.270 nan 0.000 0.480 30 R N 0.026 120.463 120.500 -0.105 0.000 2.664 30 R HA 0.257 4.597 4.340 -0.000 0.000 0.266 30 R C -0.821 175.493 176.300 0.024 0.000 1.046 30 R CA -0.710 55.367 56.100 -0.039 0.000 0.885 30 R CB 1.443 31.706 30.300 -0.062 0.000 1.254 30 R HN 0.059 nan 8.270 nan 0.000 0.465 31 I N 0.249 120.833 120.570 0.024 0.000 2.919 31 I HA 0.214 4.384 4.170 -0.000 0.000 0.299 31 I C 0.873 177.018 176.117 0.047 0.000 1.221 31 I CA 1.167 62.488 61.300 0.035 0.000 1.424 31 I CB -0.074 37.943 38.000 0.029 0.000 1.358 31 I HN 0.842 nan 8.210 nan 0.000 0.551 32 G N 3.810 112.643 108.800 0.054 0.000 2.225 32 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 32 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 32 G C 0.513 175.472 174.900 0.098 0.000 1.060 32 G CA 0.601 45.734 45.100 0.055 0.000 0.833 32 G HN 1.082 nan 8.290 nan 0.000 0.498 33 H N 0.731 119.798 119.070 -0.006 0.000 2.276 33 H HA 0.114 4.670 4.556 -0.000 0.000 0.301 33 H C 1.567 176.891 175.328 -0.008 0.000 1.073 33 H CA 2.740 58.784 56.048 -0.006 0.000 1.311 33 H CB -0.144 29.614 29.762 -0.007 0.000 1.379 33 H HN 1.078 nan 8.280 nan 0.000 0.494 34 T N -0.843 113.648 114.554 -0.106 0.000 0.542 34 T HA -0.013 4.337 4.350 -0.000 0.000 0.774 34 T C -0.638 173.848 174.700 -0.356 0.000 0.992 34 T CA 0.603 62.593 62.100 -0.183 0.000 4.076 34 T CB -1.511 67.286 68.868 -0.118 0.000 2.303 34 T HN 0.666 nan 8.240 nan 0.000 0.398 35 V N 1.779 121.562 119.914 -0.219 0.000 3.177 35 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 35 V C -1.542 174.489 176.094 -0.105 0.000 1.465 35 V CA -0.834 61.344 62.300 -0.203 0.000 1.020 35 V CB 2.382 34.075 31.823 -0.215 0.000 1.152 35 V HN 0.954 nan 8.190 nan 0.000 0.448 36 E N 3.768 123.920 120.200 -0.080 0.000 2.134 36 E HA 0.719 5.069 4.350 -0.000 0.000 0.278 36 E C -1.087 175.491 176.600 -0.037 0.000 0.959 36 E CA -0.744 55.625 56.400 -0.052 0.000 0.783 36 E CB 1.960 31.634 29.700 -0.044 0.000 1.095 36 E HN 0.443 nan 8.360 nan 0.000 0.399 37 R N 1.581 122.062 120.500 -0.031 0.000 2.795 37 R HA 0.238 4.578 4.340 -0.000 0.000 0.275 37 R C -1.073 175.215 176.300 -0.020 0.000 0.981 37 R CA -0.900 55.186 56.100 -0.023 0.000 0.917 37 R CB 1.128 31.414 30.300 -0.022 0.000 1.202 37 R HN 0.438 nan 8.270 nan 0.000 0.469 38 E N 0.479 120.670 120.200 -0.015 0.000 2.415 38 E HA 0.016 4.365 4.350 -0.000 0.000 0.262 38 E C -0.297 176.295 176.600 -0.014 0.000 1.038 38 E CA -0.061 56.331 56.400 -0.013 0.000 0.921 38 E CB 0.446 30.140 29.700 -0.010 0.000 0.950 38 E HN 0.286 nan 8.360 nan 0.000 0.438 39 D N 1.766 122.158 120.400 -0.013 0.000 3.085 39 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 39 D C -0.707 175.586 176.300 -0.011 0.000 1.232 39 D CA 0.003 53.995 54.000 -0.014 0.000 0.913 39 D CB -0.391 40.401 40.800 -0.013 0.000 1.108 39 D HN 0.351 nan 8.370 nan 0.000 0.468 40 T N -0.169 114.378 114.554 -0.010 0.000 2.909 40 T HA 0.295 4.645 4.350 -0.000 0.000 0.289 40 T C -1.566 173.129 174.700 -0.009 0.000 1.005 40 T CA -1.817 60.278 62.100 -0.008 0.000 1.084 40 T CB 1.598 70.462 68.868 -0.007 0.000 0.975 40 T HN -0.049 nan 8.240 nan 0.000 0.509 41 P HA -0.004 nan 4.420 nan 0.000 0.216 41 P C 1.386 178.682 177.300 -0.007 0.000 1.150 41 P CA 1.221 64.317 63.100 -0.007 0.000 0.837 41 P CB -0.163 31.534 31.700 -0.004 0.000 0.786 42 A N 0.321 123.138 122.820 -0.005 0.000 1.927 42 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 42 A C 2.111 179.691 177.584 -0.007 0.000 1.185 42 A CA 2.437 54.472 52.037 -0.004 0.000 0.639 42 A CB -1.671 17.328 19.000 -0.003 0.000 0.820 42 A HN 0.388 nan 8.150 nan 0.000 0.451 43 I N -3.522 117.042 120.570 -0.010 0.000 3.030 43 I HA 0.191 4.361 4.170 -0.000 0.000 0.270 43 I C 2.012 178.117 176.117 -0.020 0.000 1.211 43 I CA 1.383 62.675 61.300 -0.014 0.000 1.479 43 I CB -0.119 37.873 38.000 -0.015 0.000 1.105 43 I HN 0.062 nan 8.210 nan 0.000 0.447 44 R N 1.788 122.277 120.500 -0.018 0.000 2.092 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 44 R C 2.267 178.553 176.300 -0.023 0.000 1.119 44 R CA 1.650 57.737 56.100 -0.022 0.000 0.970 44 R CB -1.291 28.999 30.300 -0.017 0.000 0.864 44 R HN 0.511 nan 8.270 nan 0.000 0.440 45 G N 0.337 109.128 108.800 -0.015 0.000 2.491 45 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 45 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 45 G C 1.423 176.313 174.900 -0.018 0.000 1.180 45 G CA 1.269 46.362 45.100 -0.012 0.000 0.774 45 G HN 0.304 nan 8.290 nan 0.000 0.562 46 M N -0.004 119.584 119.600 -0.020 0.000 2.065 46 M HA -0.033 4.447 4.480 -0.000 0.000 0.259 46 M C 2.661 178.925 176.300 -0.061 0.000 1.069 46 M CA 1.381 56.664 55.300 -0.029 0.000 1.110 46 M CB -0.511 32.076 32.600 -0.023 0.000 1.328 46 M HN 0.195 nan 8.290 nan 0.000 0.405 47 I N 0.518 121.050 120.570 -0.062 0.000 2.194 47 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 47 I C 2.188 178.238 176.117 -0.112 0.000 1.093 47 I CA 1.756 63.003 61.300 -0.089 0.000 1.355 47 I CB -0.719 37.241 38.000 -0.068 0.000 1.046 47 I HN 0.449 nan 8.210 nan 0.000 0.413 48 N N 1.240 119.895 118.700 -0.076 0.000 2.289 48 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 48 N C 1.701 177.161 175.510 -0.082 0.000 1.016 48 N CA 1.384 54.394 53.050 -0.067 0.000 0.872 48 N CB -0.004 38.465 38.487 -0.031 0.000 0.973 48 N HN 0.329 nan 8.380 nan 0.000 0.433 49 A N -0.052 122.716 122.820 -0.086 0.000 1.930 49 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 49 A C 1.747 179.191 177.584 -0.233 0.000 1.175 49 A CA 1.652 53.651 52.037 -0.063 0.000 0.627 49 A CB -0.470 18.526 19.000 -0.007 0.000 0.815 49 A HN 0.399 nan 8.150 nan 0.000 0.443 50 V N -2.031 117.641 119.914 -0.403 0.000 3.121 50 V HA 0.174 4.294 4.120 -0.000 0.000 0.344 50 V C 1.642 177.158 176.094 -0.964 0.000 1.390 50 V CA 0.696 62.464 62.300 -0.887 0.000 1.177 50 V CB -0.874 30.581 31.823 -0.613 0.000 1.163 50 V HN 0.601 nan 8.190 nan 0.000 0.484 51 S N 3.088 118.483 115.700 -0.509 0.000 2.393 51 S HA -0.361 4.109 4.470 -0.000 0.000 0.234 51 S C 1.765 176.193 174.600 -0.288 0.000 1.064 51 S CA 2.373 60.398 58.200 -0.291 0.000 1.088 51 S CB -1.344 61.788 63.200 -0.115 0.000 0.939 51 S HN 1.100 nan 8.310 nan 0.000 0.448 52 F N 1.737 121.643 119.950 -0.074 0.000 2.583 52 F HA 0.219 4.746 4.527 -0.000 0.000 0.297 52 F C 1.706 177.477 175.800 -0.047 0.000 1.131 52 F CA 0.556 58.524 58.000 -0.054 0.000 1.467 52 F CB -0.754 38.213 39.000 -0.056 0.000 1.097 52 F HN 0.362 nan 8.300 nan 0.000 0.586 53 M N 0.769 120.159 119.600 -0.350 0.000 2.875 53 M HA 0.572 5.052 4.480 -0.000 0.000 0.403 53 M C -1.112 175.104 176.300 -0.140 0.000 1.304 53 M CA -0.607 54.633 55.300 -0.100 0.000 0.854 53 M CB 0.900 33.490 32.600 -0.018 0.000 1.415 53 M HN -0.091 nan 8.290 nan 0.000 0.505 54 V N -1.806 118.021 119.914 -0.144 0.000 2.891 54 V HA 0.638 4.758 4.120 -0.000 0.000 0.304 54 V C -1.254 174.799 176.094 -0.067 0.000 1.171 54 V CA -0.766 61.474 62.300 -0.100 0.000 0.943 54 V CB 1.967 33.713 31.823 -0.129 0.000 1.037 54 V HN 0.452 nan 8.190 nan 0.000 0.427 55 K N 2.593 122.968 120.400 -0.042 0.000 2.123 55 K HA 0.848 5.168 4.320 -0.000 0.000 0.259 55 K C -1.656 174.923 176.600 -0.035 0.000 0.960 55 K CA -0.734 55.534 56.287 -0.031 0.000 0.872 55 K CB 2.261 34.750 32.500 -0.018 0.000 1.079 55 K HN 1.021 nan 8.250 nan 0.000 0.440 56 V N 4.068 123.963 119.914 -0.032 0.000 2.488 56 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 56 V C -1.609 174.469 176.094 -0.026 0.000 1.027 56 V CA -0.442 61.838 62.300 -0.033 0.000 0.862 56 V CB 1.491 33.291 31.823 -0.037 0.000 1.008 56 V HN 0.942 nan 8.190 nan 0.000 0.428 57 E N 5.752 125.936 120.200 -0.026 0.000 2.216 57 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 57 E C -0.578 176.009 176.600 -0.022 0.000 0.997 57 E CA -0.579 55.808 56.400 -0.022 0.000 0.817 57 E CB 1.566 31.253 29.700 -0.022 0.000 1.096 57 E HN 0.833 nan 8.360 nan 0.000 0.393 58 E N 0.000 120.189 120.200 -0.019 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 58 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440