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 3ofd_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 K N 0.201 120.599 120.400 -0.002 0.000 1.226 2 K HA -0.190 4.130 4.320 -0.000 0.000 0.750 2 K C 0.470 177.068 176.600 -0.003 0.000 1.872 2 K CA 1.292 57.578 56.287 -0.003 0.000 1.268 2 K CB -1.133 31.365 32.500 -0.004 0.000 2.312 2 K HN 1.042 nan 8.250 nan 0.000 0.456 3 T N -1.236 113.316 114.554 -0.004 0.000 3.525 3 T HA 0.224 4.574 4.350 -0.000 0.000 0.286 3 T C -0.492 174.205 174.700 -0.005 0.000 0.944 3 T CA 0.154 62.252 62.100 -0.003 0.000 1.063 3 T CB 0.304 69.171 68.868 -0.002 0.000 1.179 3 T HN 0.527 nan 8.240 nan 0.000 0.493 4 I N 2.146 122.712 120.570 -0.007 0.000 8.905 4 I HA -0.163 4.007 4.170 -0.000 0.000 0.126 4 I C -0.418 175.693 176.117 -0.011 0.000 1.862 4 I CA 0.262 61.557 61.300 -0.010 0.000 2.041 4 I CB -0.449 37.545 38.000 -0.010 0.000 3.915 4 I HN 0.390 nan 8.210 nan 0.000 0.170 5 K N 5.642 126.033 120.400 -0.015 0.000 2.207 5 K HA 0.791 5.111 4.320 -0.000 0.000 0.255 5 K C -0.327 176.260 176.600 -0.021 0.000 0.941 5 K CA -0.950 55.326 56.287 -0.018 0.000 0.825 5 K CB 2.236 34.721 32.500 -0.026 0.000 1.119 5 K HN 0.309 nan 8.250 nan 0.000 0.430 6 I N 1.114 121.673 120.570 -0.019 0.000 2.793 6 I HA 0.462 4.632 4.170 -0.000 0.000 0.313 6 I C 0.126 176.227 176.117 -0.026 0.000 0.998 6 I CA -0.543 60.743 61.300 -0.024 0.000 1.140 6 I CB 1.580 39.568 38.000 -0.020 0.000 1.327 6 I HN 0.644 nan 8.210 nan 0.000 0.491 7 T N 1.763 116.297 114.554 -0.032 0.000 2.957 7 T HA 0.203 4.553 4.350 -0.000 0.000 0.336 7 T C 0.282 174.959 174.700 -0.039 0.000 1.462 7 T CA -0.502 61.580 62.100 -0.031 0.000 1.073 7 T CB 2.656 71.505 68.868 -0.033 0.000 1.319 7 T HN 0.620 nan 8.240 nan 0.000 0.485 8 Q N 0.990 120.771 119.800 -0.032 0.000 2.107 8 Q HA -0.005 4.335 4.340 -0.000 0.000 0.195 8 Q C 1.608 177.583 176.000 -0.043 0.000 0.964 8 Q CA 2.197 57.974 55.803 -0.044 0.000 0.833 8 Q CB 0.006 28.728 28.738 -0.026 0.000 0.910 8 Q HN 1.125 nan 8.270 nan 0.000 0.465 9 T N -3.369 111.172 114.554 -0.022 0.000 10.222 9 T HA -0.315 4.035 4.350 -0.000 0.000 0.382 9 T C 0.173 174.874 174.700 0.002 0.000 1.698 9 T CA 1.646 63.739 62.100 -0.011 0.000 2.662 9 T CB -1.221 67.639 68.868 -0.013 0.000 2.712 9 T HN 0.396 nan 8.240 nan 0.000 1.066 10 R N 1.371 121.870 120.500 -0.002 0.000 2.533 10 R HA 0.570 4.910 4.340 -0.000 0.000 0.288 10 R C -0.204 176.108 176.300 0.020 0.000 1.039 10 R CA 0.003 56.117 56.100 0.024 0.000 0.909 10 R CB 2.032 32.366 30.300 0.057 0.000 1.195 10 R HN 0.504 nan 8.270 nan 0.000 0.438 11 S N 1.533 117.251 115.700 0.031 0.000 2.515 11 S HA 0.069 4.539 4.470 -0.000 0.000 0.285 11 S C 0.886 175.513 174.600 0.045 0.000 1.265 11 S CA -0.288 57.930 58.200 0.031 0.000 1.079 11 S CB 1.297 64.516 63.200 0.031 0.000 0.877 11 S HN 0.730 nan 8.310 nan 0.000 0.493 12 A N 5.109 127.950 122.820 0.036 0.000 2.426 12 A HA 0.275 4.595 4.320 -0.000 0.000 0.247 12 A C 1.211 178.832 177.584 0.062 0.000 1.389 12 A CA -0.375 51.694 52.037 0.054 0.000 1.129 12 A CB -0.941 18.079 19.000 0.034 0.000 0.928 12 A HN 0.934 nan 8.150 nan 0.000 0.557 13 I N -0.310 120.295 120.570 0.057 0.000 2.102 13 I HA -0.161 4.009 4.170 -0.000 0.000 0.228 13 I C 2.718 178.867 176.117 0.053 0.000 1.057 13 I CA 1.529 62.857 61.300 0.047 0.000 1.334 13 I CB -0.855 37.168 38.000 0.038 0.000 1.096 13 I HN 0.429 nan 8.210 nan 0.000 0.396 14 G N 0.613 109.447 108.800 0.057 0.000 2.498 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 14 G C 0.897 175.833 174.900 0.060 0.000 1.119 14 G CA 0.073 45.203 45.100 0.049 0.000 0.766 14 G HN 0.171 nan 8.290 nan 0.000 0.552 15 R N -0.058 120.504 120.500 0.103 0.000 2.817 15 R HA 0.163 4.503 4.340 -0.000 0.000 0.264 15 R C 0.934 177.266 176.300 0.054 0.000 1.009 15 R CA -0.273 55.915 56.100 0.147 0.000 1.133 15 R CB 0.074 30.543 30.300 0.282 0.000 1.013 15 R HN 0.032 nan 8.270 nan 0.000 0.453 16 L N 3.338 124.533 121.223 -0.046 0.000 2.482 16 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 16 L C -1.257 175.551 176.870 -0.103 0.000 1.228 16 L CA -1.248 53.502 54.840 -0.150 0.000 0.827 16 L CB -0.163 41.691 42.059 -0.342 0.000 1.099 16 L HN 0.466 nan 8.230 nan 0.000 0.494 17 P HA -0.080 nan 4.420 nan 0.000 0.221 17 P C 1.490 178.784 177.300 -0.009 0.000 1.150 17 P CA 1.040 64.126 63.100 -0.024 0.000 0.800 17 P CB 0.240 31.927 31.700 -0.021 0.000 0.787 18 K N -1.183 119.188 120.400 -0.047 0.000 2.097 18 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 18 K C 1.974 178.663 176.600 0.148 0.000 1.050 18 K CA 1.223 57.522 56.287 0.020 0.000 0.938 18 K CB -0.194 32.304 32.500 -0.003 0.000 0.718 18 K HN 0.167 nan 8.250 nan 0.000 0.442 19 H N 0.718 119.815 119.070 0.046 0.000 2.276 19 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 19 H C 1.775 177.110 175.328 0.012 0.000 1.073 19 H CA 1.329 57.400 56.048 0.038 0.000 1.311 19 H CB -0.304 29.511 29.762 0.087 0.000 1.379 19 H HN 0.136 nan 8.280 nan 0.000 0.494 20 K N 0.582 121.073 120.400 0.152 0.000 2.107 20 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 20 K C 2.358 178.989 176.600 0.052 0.000 1.049 20 K CA 1.479 57.812 56.287 0.076 0.000 0.927 20 K CB -0.217 32.313 32.500 0.050 0.000 0.714 20 K HN 0.237 nan 8.250 nan 0.000 0.452 21 A N 1.298 124.151 122.820 0.055 0.000 1.858 21 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 21 A C 2.386 179.990 177.584 0.033 0.000 1.190 21 A CA 2.373 54.433 52.037 0.038 0.000 0.617 21 A CB -1.340 17.683 19.000 0.037 0.000 0.827 21 A HN 0.527 nan 8.150 nan 0.000 0.443 22 T N -2.275 112.306 114.554 0.046 0.000 2.929 22 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 22 T C 1.617 176.316 174.700 -0.003 0.000 1.085 22 T CA 1.436 63.549 62.100 0.021 0.000 1.125 22 T CB -0.290 68.589 68.868 0.018 0.000 0.874 22 T HN 0.094 nan 8.240 nan 0.000 0.494 23 L N 0.078 121.299 121.223 -0.002 0.000 2.102 23 L HA 0.244 4.584 4.340 -0.000 0.000 0.202 23 L C 2.480 179.347 176.870 -0.006 0.000 1.076 23 L CA 0.910 55.742 54.840 -0.014 0.000 0.761 23 L CB -1.594 40.456 42.059 -0.015 0.000 0.921 23 L HN 0.288 nan 8.230 nan 0.000 0.444 24 L N 0.209 121.433 121.223 0.002 0.000 2.270 24 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 24 L C 2.330 179.199 176.870 -0.002 0.000 1.107 24 L CA 1.806 56.647 54.840 0.001 0.000 0.772 24 L CB -1.647 40.415 42.059 0.005 0.000 0.902 24 L HN 0.312 nan 8.230 nan 0.000 0.439 25 G N -2.295 106.505 108.800 -0.001 0.000 2.656 25 G HA2 0.036 3.996 3.960 -0.000 0.000 0.211 25 G HA3 0.036 3.996 3.960 -0.000 0.000 0.211 25 G C 1.520 176.417 174.900 -0.005 0.000 1.137 25 G CA -0.142 44.957 45.100 -0.002 0.000 0.802 25 G HN 0.332 nan 8.290 nan 0.000 0.527 26 L N 0.522 121.740 121.223 -0.009 0.000 2.492 26 L HA 0.271 4.611 4.340 -0.000 0.000 0.223 26 L C 1.529 178.396 176.870 -0.005 0.000 1.132 26 L CA 0.454 55.288 54.840 -0.010 0.000 0.850 26 L CB -0.096 41.951 42.059 -0.019 0.000 0.966 26 L HN 0.276 nan 8.230 nan 0.000 0.454 27 G N 1.923 110.719 108.800 -0.007 0.000 2.502 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.273 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.273 27 G C -0.447 174.449 174.900 -0.007 0.000 1.021 27 G CA 0.235 45.328 45.100 -0.011 0.000 1.333 27 G HN 0.371 nan 8.290 nan 0.000 0.508 28 L N -1.483 119.736 121.223 -0.006 0.000 2.710 28 L HA 0.714 5.054 4.340 -0.000 0.000 0.262 28 L C 0.358 177.228 176.870 0.001 0.000 0.940 28 L CA -1.433 53.411 54.840 0.006 0.000 0.944 28 L CB 0.894 42.964 42.059 0.018 0.000 1.348 28 L HN 0.161 nan 8.230 nan 0.000 0.425 29 R N 1.902 122.403 120.500 0.002 0.000 1.981 29 R HA 0.353 4.693 4.340 -0.000 0.000 0.207 29 R C 0.907 177.213 176.300 0.010 0.000 1.375 29 R CA 0.481 56.581 56.100 0.001 0.000 1.068 29 R CB -0.143 30.153 30.300 -0.007 0.000 0.890 29 R HN 0.639 nan 8.270 nan 0.000 0.481 30 R N 1.074 121.584 120.500 0.016 0.000 2.964 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.135 30 R C 0.578 176.890 176.300 0.019 0.000 0.647 30 R CA 0.481 56.593 56.100 0.019 0.000 1.585 30 R CB -0.541 29.775 30.300 0.026 0.000 0.525 30 R HN 0.335 nan 8.270 nan 0.000 0.579 31 I N -1.899 118.682 120.570 0.019 0.000 2.224 31 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 31 I C -0.056 176.070 176.117 0.014 0.000 1.155 31 I CA -0.282 61.025 61.300 0.012 0.000 1.297 31 I CB 0.279 38.284 38.000 0.009 0.000 1.487 31 I HN 0.638 nan 8.210 nan 0.000 0.564 32 G N 4.145 112.957 108.800 0.019 0.000 2.883 32 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 32 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 32 G C 0.193 175.121 174.900 0.047 0.000 0.908 32 G CA 0.360 45.473 45.100 0.022 0.000 0.978 32 G HN 1.031 nan 8.290 nan 0.000 0.365 33 H N 1.497 120.558 119.070 -0.015 0.000 2.561 33 H HA 0.111 4.667 4.556 -0.000 0.000 0.278 33 H C 1.856 177.177 175.328 -0.013 0.000 1.014 33 H CA 2.034 58.075 56.048 -0.012 0.000 1.211 33 H CB 0.133 29.889 29.762 -0.011 0.000 1.365 33 H HN 1.265 nan 8.280 nan 0.000 0.594 34 T N -0.795 113.714 114.554 -0.075 0.000 3.886 34 T HA -0.212 4.138 4.350 -0.000 0.000 0.371 34 T C 0.041 174.681 174.700 -0.100 0.000 0.760 34 T CA 0.532 62.568 62.100 -0.108 0.000 1.966 34 T CB -2.406 66.370 68.868 -0.153 0.000 1.793 34 T HN 0.315 nan 8.240 nan 0.000 0.798 35 V N 0.720 120.646 119.914 0.021 0.000 2.614 35 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 35 V C 0.684 176.801 176.094 0.038 0.000 1.049 35 V CA -0.301 62.061 62.300 0.104 0.000 1.038 35 V CB 1.552 33.471 31.823 0.160 0.000 0.980 35 V HN 0.574 nan 8.190 nan 0.000 0.481 36 E N 5.647 125.871 120.200 0.040 0.000 2.081 36 E HA 0.345 4.695 4.350 -0.000 0.000 0.281 36 E C 0.193 176.805 176.600 0.021 0.000 0.986 36 E CA -0.568 55.842 56.400 0.017 0.000 0.796 36 E CB 1.158 30.864 29.700 0.010 0.000 1.085 36 E HN 0.740 nan 8.360 nan 0.000 0.398 37 R N 3.172 123.679 120.500 0.011 0.000 1.855 37 R HA 0.339 4.679 4.340 -0.000 0.000 0.168 37 R C 0.179 176.481 176.300 0.004 0.000 1.791 37 R CA 0.607 56.712 56.100 0.008 0.000 1.428 37 R CB 0.354 30.656 30.300 0.003 0.000 1.037 37 R HN 0.580 nan 8.270 nan 0.000 0.483 38 E N -1.702 118.499 120.200 0.001 0.000 2.281 38 E HA 0.109 4.459 4.350 -0.000 0.000 0.255 38 E C -1.625 174.973 176.600 -0.003 0.000 1.229 38 E CA -0.380 56.019 56.400 -0.000 0.000 0.908 38 E CB 1.107 30.807 29.700 -0.000 0.000 1.670 38 E HN 0.183 nan 8.360 nan 0.000 0.480 39 D N 0.838 121.237 120.400 -0.003 0.000 2.739 39 D HA 0.258 4.898 4.640 -0.000 0.000 0.335 39 D C -1.308 174.991 176.300 -0.003 0.000 1.216 39 D CA -0.039 53.959 54.000 -0.003 0.000 0.808 39 D CB 0.182 40.980 40.800 -0.003 0.000 1.121 39 D HN 0.189 nan 8.370 nan 0.000 0.499 40 T N 1.211 115.763 114.554 -0.003 0.000 2.845 40 T HA 0.275 4.625 4.350 -0.000 0.000 0.288 40 T C -1.664 173.034 174.700 -0.002 0.000 0.980 40 T CA -1.449 60.650 62.100 -0.002 0.000 1.071 40 T CB 1.822 70.690 68.868 -0.001 0.000 0.941 40 T HN -0.023 nan 8.240 nan 0.000 0.487 41 P HA -0.095 nan 4.420 nan 0.000 0.224 41 P C 1.159 178.458 177.300 -0.001 0.000 1.142 41 P CA 0.571 63.671 63.100 -0.001 0.000 0.778 41 P CB 0.050 31.750 31.700 0.000 0.000 0.764 42 A N 0.537 123.356 122.820 -0.001 0.000 1.825 42 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 42 A C 1.911 179.494 177.584 -0.002 0.000 1.206 42 A CA 1.937 53.974 52.037 -0.000 0.000 0.609 42 A CB -1.596 17.404 19.000 0.000 0.000 0.851 42 A HN 0.231 nan 8.150 nan 0.000 0.445 43 I N -1.455 119.113 120.570 -0.004 0.000 2.614 43 I HA -0.019 4.151 4.170 -0.000 0.000 0.258 43 I C 2.065 178.176 176.117 -0.010 0.000 1.189 43 I CA 1.985 63.281 61.300 -0.007 0.000 1.462 43 I CB -0.517 37.480 38.000 -0.006 0.000 1.092 43 I HN 0.331 nan 8.210 nan 0.000 0.442 44 R N 1.242 121.737 120.500 -0.008 0.000 2.276 44 R HA 0.149 4.489 4.340 -0.000 0.000 0.196 44 R C 2.115 178.410 176.300 -0.009 0.000 0.961 44 R CA 0.782 56.876 56.100 -0.010 0.000 1.024 44 R CB -0.344 29.951 30.300 -0.008 0.000 0.940 44 R HN 0.464 nan 8.270 nan 0.000 0.480 45 G N 0.164 108.960 108.800 -0.006 0.000 2.623 45 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 45 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 45 G C 1.265 176.163 174.900 -0.004 0.000 1.138 45 G CA 0.018 45.116 45.100 -0.002 0.000 0.794 45 G HN 0.221 nan 8.290 nan 0.000 0.535 46 M N 0.267 119.861 119.600 -0.010 0.000 2.388 46 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 46 M C 2.207 178.487 176.300 -0.035 0.000 1.088 46 M CA 0.433 55.724 55.300 -0.015 0.000 1.134 46 M CB -0.090 32.501 32.600 -0.015 0.000 1.384 46 M HN 0.067 nan 8.290 nan 0.000 0.447 47 I N 1.951 122.499 120.570 -0.036 0.000 2.127 47 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 47 I C 2.342 178.427 176.117 -0.054 0.000 1.075 47 I CA 1.678 62.946 61.300 -0.052 0.000 1.334 47 I CB -1.612 36.365 38.000 -0.039 0.000 1.040 47 I HN 0.493 nan 8.210 nan 0.000 0.405 48 N N 2.343 121.027 118.700 -0.026 0.000 2.334 48 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 48 N C 1.616 177.123 175.510 -0.006 0.000 1.016 48 N CA 1.811 54.855 53.050 -0.009 0.000 0.879 48 N CB -0.383 38.107 38.487 0.004 0.000 0.965 48 N HN 0.364 nan 8.380 nan 0.000 0.438 49 A N 1.233 124.039 122.820 -0.025 0.000 1.832 49 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 49 A C 1.858 179.365 177.584 -0.129 0.000 1.204 49 A CA 1.793 53.815 52.037 -0.025 0.000 0.606 49 A CB -0.792 18.202 19.000 -0.010 0.000 0.849 49 A HN 0.317 nan 8.150 nan 0.000 0.445 50 V N -0.165 119.598 119.914 -0.253 0.000 3.067 50 V HA 0.194 4.314 4.120 -0.000 0.000 0.388 50 V C 1.387 177.154 176.094 -0.545 0.000 1.330 50 V CA 0.583 62.555 62.300 -0.548 0.000 1.501 50 V CB -1.166 30.390 31.823 -0.444 0.000 1.382 50 V HN 0.616 nan 8.190 nan 0.000 0.532 51 S N 1.599 117.126 115.700 -0.288 0.000 2.387 51 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 51 S C 1.439 175.957 174.600 -0.137 0.000 1.026 51 S CA 1.201 59.316 58.200 -0.141 0.000 0.972 51 S CB -0.889 62.312 63.200 0.001 0.000 0.814 51 S HN 0.868 nan 8.310 nan 0.000 0.477 52 F N 1.402 121.314 119.950 -0.063 0.000 2.738 52 F HA 0.499 5.026 4.527 0.000 0.000 0.301 52 F C 0.800 176.578 175.800 -0.036 0.000 1.269 52 F CA -0.535 57.440 58.000 -0.041 0.000 1.441 52 F CB -1.063 37.916 39.000 -0.034 0.000 1.101 52 F HN 0.125 nan 8.300 nan 0.000 0.545 53 M N 1.212 120.587 119.600 -0.375 0.000 4.307 53 M HA 0.339 4.819 4.480 -0.000 0.000 0.538 53 M C -1.177 175.009 176.300 -0.189 0.000 1.979 53 M CA -0.324 54.818 55.300 -0.263 0.000 0.596 53 M CB 1.292 33.663 32.600 -0.380 0.000 1.471 53 M HN -0.059 nan 8.290 nan 0.000 0.585 54 V N -2.350 117.482 119.914 -0.136 0.000 2.697 54 V HA 0.639 4.759 4.120 -0.000 0.000 0.300 54 V C -1.083 174.976 176.094 -0.057 0.000 1.115 54 V CA -0.681 61.562 62.300 -0.096 0.000 0.912 54 V CB 2.230 33.986 31.823 -0.111 0.000 1.024 54 V HN 0.256 nan 8.190 nan 0.000 0.431 55 K N 2.829 123.204 120.400 -0.042 0.000 2.156 55 K HA 0.740 5.060 4.320 -0.000 0.000 0.271 55 K C -1.128 175.455 176.600 -0.029 0.000 0.995 55 K CA -0.491 55.778 56.287 -0.029 0.000 0.890 55 K CB 1.976 34.462 32.500 -0.023 0.000 1.073 55 K HN 0.746 nan 8.250 nan 0.000 0.454 56 V N 3.556 123.456 119.914 -0.023 0.000 2.435 56 V HA 0.262 4.382 4.120 -0.000 0.000 0.290 56 V C -0.080 176.003 176.094 -0.018 0.000 1.030 56 V CA -0.752 61.535 62.300 -0.021 0.000 0.881 56 V CB 1.497 33.309 31.823 -0.019 0.000 0.983 56 V HN 0.745 nan 8.190 nan 0.000 0.445 57 E N 3.152 123.341 120.200 -0.018 0.000 2.151 57 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 57 E C -0.669 175.923 176.600 -0.014 0.000 0.936 57 E CA -0.481 55.909 56.400 -0.016 0.000 0.777 57 E CB 1.558 31.246 29.700 -0.020 0.000 1.108 57 E HN 0.718 nan 8.360 nan 0.000 0.401 58 E N 0.000 120.193 120.200 -0.011 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440