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 3i22_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 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N 0.174 120.573 120.400 -0.001 0.000 1.016 2 K HA -0.181 4.139 4.320 -0.000 0.000 0.786 2 K C 0.449 177.048 176.600 -0.002 0.000 1.947 2 K CA 1.191 57.477 56.287 -0.002 0.000 1.330 2 K CB -1.256 31.242 32.500 -0.003 0.000 2.468 2 K HN 1.085 nan 8.250 nan 0.000 0.366 3 T N -1.296 113.257 114.554 -0.002 0.000 3.525 3 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 3 T C -0.533 174.165 174.700 -0.003 0.000 0.944 3 T CA 0.138 62.237 62.100 -0.002 0.000 1.063 3 T CB 0.318 69.186 68.868 -0.001 0.000 1.179 3 T HN 0.541 nan 8.240 nan 0.000 0.493 4 I N 2.220 122.787 120.570 -0.006 0.000 8.905 4 I HA -0.160 4.010 4.170 -0.000 0.000 0.126 4 I C -0.423 175.689 176.117 -0.009 0.000 1.862 4 I CA 0.268 61.563 61.300 -0.008 0.000 2.041 4 I CB -0.475 37.520 38.000 -0.008 0.000 3.915 4 I HN 0.402 nan 8.210 nan 0.000 0.170 5 K N 5.771 126.163 120.400 -0.014 0.000 2.164 5 K HA 0.768 5.088 4.320 -0.000 0.000 0.258 5 K C -0.263 176.325 176.600 -0.021 0.000 0.951 5 K CA -0.956 55.321 56.287 -0.017 0.000 0.844 5 K CB 2.199 34.683 32.500 -0.026 0.000 1.099 5 K HN 0.300 nan 8.250 nan 0.000 0.435 6 I N 1.183 121.742 120.570 -0.018 0.000 2.924 6 I HA 0.447 4.617 4.170 -0.000 0.000 0.316 6 I C 0.228 176.329 176.117 -0.028 0.000 1.014 6 I CA -0.521 60.764 61.300 -0.023 0.000 1.106 6 I CB 1.491 39.479 38.000 -0.020 0.000 1.311 6 I HN 0.634 nan 8.210 nan 0.000 0.502 7 T N 1.692 116.226 114.554 -0.034 0.000 2.885 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.322 7 T C 0.298 174.971 174.700 -0.044 0.000 1.387 7 T CA -0.503 61.577 62.100 -0.034 0.000 1.041 7 T CB 2.624 71.471 68.868 -0.035 0.000 1.287 7 T HN 0.612 nan 8.240 nan 0.000 0.491 8 Q N 1.015 120.792 119.800 -0.038 0.000 2.107 8 Q HA -0.005 4.335 4.340 -0.000 0.000 0.195 8 Q C 1.536 177.504 176.000 -0.053 0.000 0.964 8 Q CA 2.046 57.817 55.803 -0.053 0.000 0.833 8 Q CB -0.012 28.705 28.738 -0.035 0.000 0.910 8 Q HN 1.119 nan 8.270 nan 0.000 0.465 9 T N -3.070 111.466 114.554 -0.030 0.000 8.709 9 T HA -0.310 4.040 4.350 -0.000 0.000 0.337 9 T C 0.035 174.731 174.700 -0.008 0.000 1.937 9 T CA 1.655 63.744 62.100 -0.018 0.000 2.878 9 T CB -1.318 67.539 68.868 -0.019 0.000 2.537 9 T HN 0.417 nan 8.240 nan 0.000 1.198 10 R N 1.021 121.512 120.500 -0.015 0.000 2.508 10 R HA 0.509 4.849 4.340 -0.000 0.000 0.283 10 R C -0.266 176.036 176.300 0.003 0.000 1.120 10 R CA 0.017 56.122 56.100 0.008 0.000 0.958 10 R CB 1.960 32.281 30.300 0.035 0.000 1.215 10 R HN 0.497 nan 8.270 nan 0.000 0.427 11 S N 1.299 117.010 115.700 0.018 0.000 2.546 11 S HA 0.077 4.547 4.470 -0.000 0.000 0.290 11 S C 0.983 175.601 174.600 0.031 0.000 1.290 11 S CA -0.151 58.061 58.200 0.019 0.000 1.069 11 S CB 1.399 64.612 63.200 0.023 0.000 0.846 11 S HN 0.726 nan 8.310 nan 0.000 0.495 12 A N 4.696 127.530 122.820 0.023 0.000 2.416 12 A HA 0.284 4.604 4.320 -0.000 0.000 0.252 12 A C 1.182 178.802 177.584 0.059 0.000 1.353 12 A CA -0.448 51.613 52.037 0.040 0.000 0.996 12 A CB -0.943 18.070 19.000 0.021 0.000 0.961 12 A HN 0.906 nan 8.150 nan 0.000 0.523 13 I N -0.069 120.534 120.570 0.054 0.000 2.107 13 I HA -0.195 3.975 4.170 -0.000 0.000 0.204 13 I C 2.580 178.732 176.117 0.058 0.000 1.033 13 I CA 1.416 62.745 61.300 0.048 0.000 1.346 13 I CB -0.876 37.148 38.000 0.039 0.000 1.111 13 I HN 0.386 nan 8.210 nan 0.000 0.395 14 G N 0.651 109.487 108.800 0.059 0.000 2.653 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.212 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.212 14 G C 0.779 175.726 174.900 0.080 0.000 1.138 14 G CA 0.058 45.192 45.100 0.056 0.000 0.782 14 G HN 0.168 nan 8.290 nan 0.000 0.535 15 R N -0.306 120.265 120.500 0.118 0.000 2.784 15 R HA 0.215 4.555 4.340 -0.000 0.000 0.266 15 R C 0.860 177.240 176.300 0.134 0.000 1.044 15 R CA -0.480 55.733 56.100 0.189 0.000 1.151 15 R CB 0.163 30.625 30.300 0.270 0.000 1.037 15 R HN -0.022 nan 8.270 nan 0.000 0.478 16 L N 3.923 125.220 121.223 0.123 0.000 2.506 16 L HA 0.033 4.373 4.340 -0.000 0.000 0.281 16 L C -1.230 175.629 176.870 -0.018 0.000 1.228 16 L CA -0.979 53.848 54.840 -0.023 0.000 0.850 16 L CB -0.075 41.855 42.059 -0.214 0.000 1.110 16 L HN 0.502 nan 8.230 nan 0.000 0.496 17 P HA -0.129 nan 4.420 nan 0.000 0.219 17 P C 1.495 178.783 177.300 -0.020 0.000 1.146 17 P CA 1.162 64.255 63.100 -0.012 0.000 0.808 17 P CB 0.245 31.935 31.700 -0.017 0.000 0.779 18 K N -1.340 119.012 120.400 -0.079 0.000 2.103 18 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 18 K C 2.002 178.602 176.600 0.001 0.000 1.052 18 K CA 1.071 57.312 56.287 -0.077 0.000 0.945 18 K CB -0.165 32.246 32.500 -0.149 0.000 0.722 18 K HN 0.171 nan 8.250 nan 0.000 0.443 19 H N 0.742 119.840 119.070 0.047 0.000 2.333 19 H HA -0.010 4.546 4.556 -0.000 0.000 0.302 19 H C 1.800 177.135 175.328 0.011 0.000 1.075 19 H CA 1.196 57.267 56.048 0.039 0.000 1.348 19 H CB -0.076 29.740 29.762 0.090 0.000 1.393 19 H HN 0.143 nan 8.280 nan 0.000 0.509 20 K N 0.695 121.180 120.400 0.141 0.000 2.059 20 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 20 K C 2.402 179.031 176.600 0.047 0.000 1.050 20 K CA 1.482 57.812 56.287 0.072 0.000 0.927 20 K CB -0.176 32.355 32.500 0.051 0.000 0.714 20 K HN 0.194 nan 8.250 nan 0.000 0.447 21 A N 1.323 124.168 122.820 0.043 0.000 1.865 21 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 21 A C 2.390 179.992 177.584 0.030 0.000 1.191 21 A CA 2.514 54.568 52.037 0.028 0.000 0.623 21 A CB -1.429 17.583 19.000 0.020 0.000 0.826 21 A HN 0.548 nan 8.150 nan 0.000 0.444 22 T N -2.124 112.459 114.554 0.047 0.000 2.849 22 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 22 T C 1.655 176.363 174.700 0.013 0.000 1.066 22 T CA 1.490 63.612 62.100 0.037 0.000 1.130 22 T CB -0.344 68.560 68.868 0.059 0.000 0.864 22 T HN 0.110 nan 8.240 nan 0.000 0.481 23 L N 0.074 121.303 121.223 0.010 0.000 2.072 23 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 23 L C 2.457 179.327 176.870 -0.001 0.000 1.079 23 L CA 0.997 55.833 54.840 -0.007 0.000 0.752 23 L CB -1.574 40.478 42.059 -0.012 0.000 0.906 23 L HN 0.307 nan 8.230 nan 0.000 0.436 24 L N -0.055 121.172 121.223 0.005 0.000 2.447 24 L HA -0.095 4.245 4.340 -0.000 0.000 0.225 24 L C 2.297 179.168 176.870 0.001 0.000 1.148 24 L CA 1.539 56.380 54.840 0.002 0.000 0.808 24 L CB -1.498 40.564 42.059 0.006 0.000 0.928 24 L HN 0.265 nan 8.230 nan 0.000 0.448 25 G N -2.278 106.523 108.800 0.003 0.000 2.762 25 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 25 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 25 G C 1.446 176.345 174.900 -0.001 0.000 1.134 25 G CA -0.147 44.955 45.100 0.002 0.000 0.781 25 G HN 0.326 nan 8.290 nan 0.000 0.528 26 L N 0.494 121.715 121.223 -0.003 0.000 2.567 26 L HA 0.309 4.649 4.340 -0.000 0.000 0.225 26 L C 1.443 178.312 176.870 -0.001 0.000 1.119 26 L CA 0.341 55.179 54.840 -0.004 0.000 0.871 26 L CB 0.079 42.131 42.059 -0.011 0.000 1.036 26 L HN 0.242 nan 8.230 nan 0.000 0.459 27 G N 2.208 111.005 108.800 -0.004 0.000 2.487 27 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.243 27 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.243 27 G C -0.377 174.521 174.900 -0.003 0.000 0.918 27 G CA 0.285 45.380 45.100 -0.009 0.000 1.260 27 G HN 0.408 nan 8.290 nan 0.000 0.408 28 L N -0.741 120.480 121.223 -0.003 0.000 2.811 28 L HA 0.576 4.916 4.340 -0.000 0.000 0.251 28 L C 0.587 177.459 176.870 0.004 0.000 0.971 28 L CA -1.324 53.522 54.840 0.011 0.000 0.990 28 L CB 0.333 42.406 42.059 0.023 0.000 1.320 28 L HN 0.225 nan 8.230 nan 0.000 0.473 29 R N 1.672 122.173 120.500 0.000 0.000 2.082 29 R HA 0.214 4.554 4.340 -0.000 0.000 0.218 29 R C 0.757 177.062 176.300 0.009 0.000 1.171 29 R CA 1.111 57.212 56.100 0.000 0.000 0.914 29 R CB -0.199 30.096 30.300 -0.008 0.000 0.806 29 R HN 0.616 nan 8.270 nan 0.000 0.453 30 R N 1.032 121.542 120.500 0.016 0.000 3.255 30 R HA 0.024 4.364 4.340 -0.000 0.000 0.268 30 R C 0.554 176.865 176.300 0.018 0.000 1.121 30 R CA 0.202 56.314 56.100 0.020 0.000 1.133 30 R CB -0.396 29.921 30.300 0.028 0.000 1.038 30 R HN 0.374 nan 8.270 nan 0.000 0.523 31 I N -1.152 119.427 120.570 0.015 0.000 2.501 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.305 31 I C 0.181 176.303 176.117 0.009 0.000 1.197 31 I CA 0.102 61.406 61.300 0.007 0.000 1.793 31 I CB -0.854 37.148 38.000 0.004 0.000 1.521 31 I HN 0.660 nan 8.210 nan 0.000 0.843 32 G N 4.083 112.891 108.800 0.015 0.000 3.038 32 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.241 32 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.241 32 G C 0.230 175.155 174.900 0.042 0.000 0.968 32 G CA 0.329 45.440 45.100 0.018 0.000 0.949 32 G HN 1.009 nan 8.290 nan 0.000 0.394 33 H N 1.466 120.526 119.070 -0.016 0.000 2.568 33 H HA 0.097 4.653 4.556 -0.000 0.000 0.281 33 H C 1.880 177.200 175.328 -0.013 0.000 1.028 33 H CA 2.095 58.135 56.048 -0.013 0.000 1.199 33 H CB 0.120 29.875 29.762 -0.012 0.000 1.352 33 H HN 1.244 nan 8.280 nan 0.000 0.605 34 T N -0.927 113.581 114.554 -0.076 0.000 4.056 34 T HA -0.216 4.134 4.350 -0.000 0.000 0.356 34 T C 0.090 174.733 174.700 -0.095 0.000 0.757 34 T CA 0.533 62.569 62.100 -0.107 0.000 1.949 34 T CB -2.422 66.355 68.868 -0.153 0.000 1.834 34 T HN 0.324 nan 8.240 nan 0.000 0.846 35 V N 1.063 120.989 119.914 0.019 0.000 2.637 35 V HA 0.287 4.407 4.120 -0.000 0.000 0.296 35 V C 0.793 176.908 176.094 0.035 0.000 1.046 35 V CA -0.178 62.181 62.300 0.098 0.000 1.066 35 V CB 1.392 33.310 31.823 0.159 0.000 0.968 35 V HN 0.552 nan 8.190 nan 0.000 0.483 36 E N 6.168 126.389 120.200 0.035 0.000 2.089 36 E HA 0.286 4.636 4.350 -0.000 0.000 0.284 36 E C 0.298 176.910 176.600 0.021 0.000 1.023 36 E CA -0.554 55.855 56.400 0.016 0.000 0.819 36 E CB 1.039 30.744 29.700 0.009 0.000 1.076 36 E HN 0.752 nan 8.360 nan 0.000 0.396 37 R N 3.378 123.886 120.500 0.012 0.000 1.950 37 R HA 0.295 4.635 4.340 -0.000 0.000 0.197 37 R C 0.219 176.523 176.300 0.006 0.000 1.471 37 R CA 0.721 56.827 56.100 0.010 0.000 1.156 37 R CB 0.310 30.613 30.300 0.006 0.000 0.905 37 R HN 0.598 nan 8.270 nan 0.000 0.489 38 E N -1.648 118.554 120.200 0.003 0.000 2.357 38 E HA 0.113 4.463 4.350 -0.000 0.000 0.264 38 E C -1.695 174.905 176.600 -0.000 0.000 1.164 38 E CA -0.413 55.988 56.400 0.002 0.000 0.893 38 E CB 1.087 30.789 29.700 0.002 0.000 1.619 38 E HN 0.196 nan 8.360 nan 0.000 0.464 39 D N 0.918 121.318 120.400 -0.000 0.000 2.613 39 D HA 0.284 4.924 4.640 -0.000 0.000 0.312 39 D C -1.296 175.004 176.300 -0.000 0.000 1.202 39 D CA -0.042 53.958 54.000 -0.001 0.000 0.825 39 D CB 0.203 41.002 40.800 -0.001 0.000 1.113 39 D HN 0.204 nan 8.370 nan 0.000 0.502 40 T N 1.174 115.729 114.554 0.000 0.000 2.829 40 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 40 T C -1.711 172.990 174.700 0.001 0.000 0.990 40 T CA -1.544 60.556 62.100 0.001 0.000 1.028 40 T CB 1.939 70.808 68.868 0.002 0.000 0.951 40 T HN -0.042 nan 8.240 nan 0.000 0.460 41 P HA -0.075 nan 4.420 nan 0.000 0.224 41 P C 1.106 178.409 177.300 0.004 0.000 1.142 41 P CA 0.544 63.646 63.100 0.003 0.000 0.778 41 P CB 0.047 31.749 31.700 0.003 0.000 0.764 42 A N 0.586 123.408 122.820 0.004 0.000 1.823 42 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 42 A C 1.891 179.478 177.584 0.004 0.000 1.225 42 A CA 1.797 53.837 52.037 0.004 0.000 0.604 42 A CB -1.583 17.419 19.000 0.004 0.000 0.878 42 A HN 0.223 nan 8.150 nan 0.000 0.450 43 I N -1.422 119.149 120.570 0.002 0.000 2.700 43 I HA -0.025 4.145 4.170 -0.000 0.000 0.261 43 I C 2.056 178.171 176.117 -0.003 0.000 1.219 43 I CA 1.997 63.297 61.300 -0.000 0.000 1.463 43 I CB -0.508 37.492 38.000 -0.001 0.000 1.092 43 I HN 0.339 nan 8.210 nan 0.000 0.452 44 R N 1.243 121.742 120.500 -0.001 0.000 2.210 44 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 44 R C 2.205 178.505 176.300 0.000 0.000 1.010 44 R CA 0.831 56.929 56.100 -0.003 0.000 1.008 44 R CB -0.412 29.887 30.300 -0.002 0.000 0.923 44 R HN 0.450 nan 8.270 nan 0.000 0.469 45 G N 0.327 109.129 108.800 0.004 0.000 2.572 45 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 45 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 45 G C 1.272 176.178 174.900 0.011 0.000 1.133 45 G CA 0.187 45.292 45.100 0.008 0.000 0.791 45 G HN 0.228 nan 8.290 nan 0.000 0.538 46 M N 0.183 119.787 119.600 0.006 0.000 2.287 46 M HA 0.139 4.619 4.480 -0.000 0.000 0.266 46 M C 2.320 178.616 176.300 -0.007 0.000 1.079 46 M CA 0.548 55.852 55.300 0.007 0.000 1.146 46 M CB -0.185 32.417 32.600 0.002 0.000 1.374 46 M HN 0.057 nan 8.290 nan 0.000 0.435 47 I N 2.087 122.648 120.570 -0.016 0.000 2.091 47 I HA -0.360 3.810 4.170 -0.000 0.000 0.239 47 I C 2.346 178.444 176.117 -0.031 0.000 1.061 47 I CA 1.926 63.206 61.300 -0.033 0.000 1.317 47 I CB -1.709 36.275 38.000 -0.026 0.000 1.031 47 I HN 0.498 nan 8.210 nan 0.000 0.401 48 N N 2.323 121.020 118.700 -0.005 0.000 2.258 48 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 48 N C 1.651 177.178 175.510 0.029 0.000 1.012 48 N CA 1.965 55.023 53.050 0.012 0.000 0.870 48 N CB -0.573 37.927 38.487 0.022 0.000 0.977 48 N HN 0.379 nan 8.380 nan 0.000 0.434 49 A N 1.086 123.924 122.820 0.029 0.000 1.841 49 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 49 A C 1.857 179.432 177.584 -0.015 0.000 1.195 49 A CA 1.996 54.075 52.037 0.070 0.000 0.611 49 A CB -0.795 18.264 19.000 0.097 0.000 0.835 49 A HN 0.377 nan 8.150 nan 0.000 0.443 50 V N -0.510 119.314 119.914 -0.151 0.000 3.021 50 V HA 0.226 4.346 4.120 -0.000 0.000 0.385 50 V C 1.341 177.151 176.094 -0.474 0.000 1.303 50 V CA 0.515 62.539 62.300 -0.460 0.000 1.471 50 V CB -1.067 30.532 31.823 -0.374 0.000 1.419 50 V HN 0.606 nan 8.190 nan 0.000 0.551 51 S N 1.722 117.273 115.700 -0.247 0.000 2.371 51 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 51 S C 1.531 176.049 174.600 -0.137 0.000 1.029 51 S CA 1.289 59.414 58.200 -0.125 0.000 0.978 51 S CB -0.920 62.287 63.200 0.011 0.000 0.833 51 S HN 0.879 nan 8.310 nan 0.000 0.466 52 F N 1.433 121.334 119.950 -0.082 0.000 2.754 52 F HA 0.430 4.957 4.527 0.000 0.000 0.298 52 F C 0.924 176.688 175.800 -0.060 0.000 1.234 52 F CA -0.343 57.619 58.000 -0.063 0.000 1.460 52 F CB -1.101 37.860 39.000 -0.064 0.000 1.120 52 F HN 0.137 nan 8.300 nan 0.000 0.592 53 M N 1.336 120.668 119.600 -0.447 0.000 3.859 53 M HA 0.365 4.845 4.480 -0.000 0.000 0.494 53 M C -1.174 174.997 176.300 -0.214 0.000 1.804 53 M CA -0.334 54.775 55.300 -0.319 0.000 0.670 53 M CB 1.432 33.756 32.600 -0.460 0.000 1.466 53 M HN -0.067 nan 8.290 nan 0.000 0.548 54 V N -2.304 117.520 119.914 -0.150 0.000 2.697 54 V HA 0.620 4.740 4.120 -0.000 0.000 0.300 54 V C -0.995 175.062 176.094 -0.060 0.000 1.115 54 V CA -0.712 61.527 62.300 -0.101 0.000 0.912 54 V CB 2.093 33.850 31.823 -0.110 0.000 1.024 54 V HN 0.254 nan 8.190 nan 0.000 0.431 55 K N 2.871 123.244 120.400 -0.045 0.000 2.172 55 K HA 0.722 5.042 4.320 -0.000 0.000 0.276 55 K C -1.122 175.461 176.600 -0.029 0.000 1.013 55 K CA -0.439 55.830 56.287 -0.031 0.000 0.913 55 K CB 1.905 34.390 32.500 -0.025 0.000 1.055 55 K HN 0.740 nan 8.250 nan 0.000 0.461 56 V N 3.746 123.646 119.914 -0.023 0.000 2.417 56 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 56 V C -0.169 175.915 176.094 -0.017 0.000 1.024 56 V CA -0.788 61.500 62.300 -0.020 0.000 0.861 56 V CB 1.479 33.292 31.823 -0.017 0.000 0.985 56 V HN 0.748 nan 8.190 nan 0.000 0.436 57 E N 3.215 123.404 120.200 -0.017 0.000 2.151 57 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 57 E C -0.591 176.001 176.600 -0.013 0.000 0.936 57 E CA -0.439 55.951 56.400 -0.016 0.000 0.777 57 E CB 1.512 31.201 29.700 -0.019 0.000 1.108 57 E HN 0.723 nan 8.360 nan 0.000 0.401 58 E N 0.000 120.194 120.200 -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 56.395 56.400 -0.009 0.000 0.976 58 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440