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 3i1r_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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 K N 0.712 121.108 120.400 -0.007 0.000 2.424 2 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 2 K C 0.566 177.161 176.600 -0.009 0.000 1.190 2 K CA 2.049 58.331 56.287 -0.007 0.000 0.935 2 K CB 0.259 32.755 32.500 -0.007 0.000 1.087 2 K HN 1.573 nan 8.250 nan 0.000 0.524 3 T N -0.021 114.527 114.554 -0.011 0.000 0.541 3 T HA -0.229 4.121 4.350 -0.000 0.000 0.774 3 T C -0.301 174.389 174.700 -0.016 0.000 0.992 3 T CA 0.911 63.003 62.100 -0.014 0.000 4.077 3 T CB -1.059 67.801 68.868 -0.015 0.000 2.303 3 T HN 0.655 nan 8.240 nan 0.000 0.398 4 I N 1.020 121.578 120.570 -0.020 0.000 2.735 4 I HA 0.568 4.738 4.170 -0.000 0.000 0.287 4 I C -1.288 174.812 176.117 -0.029 0.000 1.452 4 I CA -1.261 60.025 61.300 -0.022 0.000 1.061 4 I CB 1.652 39.640 38.000 -0.019 0.000 1.383 4 I HN 0.883 nan 8.210 nan 0.000 0.425 5 K N 7.557 127.937 120.400 -0.033 0.000 2.174 5 K HA 0.687 5.007 4.320 -0.000 0.000 0.275 5 K C -0.649 175.924 176.600 -0.044 0.000 1.015 5 K CA -0.123 56.138 56.287 -0.044 0.000 0.933 5 K CB 1.365 33.836 32.500 -0.047 0.000 1.025 5 K HN 0.491 nan 8.250 nan 0.000 0.463 6 I N 0.988 121.527 120.570 -0.052 0.000 2.892 6 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 6 I C -0.542 175.543 176.117 -0.053 0.000 1.078 6 I CA -0.847 60.424 61.300 -0.048 0.000 1.032 6 I CB 2.625 40.600 38.000 -0.041 0.000 1.229 6 I HN 0.548 nan 8.210 nan 0.000 0.435 7 T N 1.824 116.352 114.554 -0.044 0.000 2.932 7 T HA 0.183 4.533 4.350 -0.000 0.000 0.318 7 T C 0.161 174.847 174.700 -0.024 0.000 1.265 7 T CA -0.575 61.505 62.100 -0.033 0.000 1.036 7 T CB 2.585 71.433 68.868 -0.034 0.000 1.209 7 T HN 0.550 nan 8.240 nan 0.000 0.484 8 Q N 0.302 120.104 119.800 0.002 0.000 2.137 8 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 8 Q C 1.251 177.237 176.000 -0.023 0.000 0.960 8 Q CA 1.491 57.289 55.803 -0.007 0.000 0.847 8 Q CB -0.022 28.730 28.738 0.024 0.000 0.915 8 Q HN 1.000 nan 8.270 nan 0.000 0.448 9 T N -0.725 113.824 114.554 -0.008 0.000 11.675 9 T HA -0.278 4.072 4.350 -0.000 0.000 0.407 9 T C 0.170 174.874 174.700 0.006 0.000 1.535 9 T CA 2.091 64.186 62.100 -0.008 0.000 2.503 9 T CB -0.347 68.506 68.868 -0.025 0.000 2.785 9 T HN 0.441 nan 8.240 nan 0.000 0.895 10 R N 0.342 120.847 120.500 0.008 0.000 2.594 10 R HA 0.557 4.897 4.340 -0.000 0.000 0.265 10 R C -0.261 176.062 176.300 0.039 0.000 1.070 10 R CA 0.289 56.409 56.100 0.034 0.000 0.909 10 R CB 1.677 32.017 30.300 0.067 0.000 1.243 10 R HN 0.212 nan 8.270 nan 0.000 0.455 11 S N 1.433 117.160 115.700 0.045 0.000 2.589 11 S HA 0.159 4.629 4.470 -0.000 0.000 0.256 11 S C 0.639 175.274 174.600 0.059 0.000 1.383 11 S CA 0.795 59.020 58.200 0.042 0.000 0.983 11 S CB 0.745 63.968 63.200 0.038 0.000 0.908 11 S HN 0.683 nan 8.310 nan 0.000 0.572 12 A N 2.210 125.061 122.820 0.051 0.000 2.571 12 A HA 0.385 4.705 4.320 -0.000 0.000 0.274 12 A C 1.357 178.982 177.584 0.069 0.000 1.196 12 A CA -0.425 51.653 52.037 0.068 0.000 0.957 12 A CB -0.265 18.762 19.000 0.045 0.000 1.150 12 A HN 0.738 nan 8.150 nan 0.000 0.539 13 I N 0.187 120.791 120.570 0.056 0.000 2.055 13 I HA -0.172 3.998 4.170 -0.000 0.000 0.228 13 I C 2.648 178.798 176.117 0.055 0.000 1.050 13 I CA 1.631 62.959 61.300 0.046 0.000 1.326 13 I CB -0.521 37.499 38.000 0.033 0.000 1.077 13 I HN 0.374 nan 8.210 nan 0.000 0.392 14 G N 0.763 109.595 108.800 0.052 0.000 2.601 14 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 14 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 14 G C 0.819 175.760 174.900 0.069 0.000 1.132 14 G CA 0.221 45.349 45.100 0.047 0.000 0.761 14 G HN 0.165 nan 8.290 nan 0.000 0.550 15 R N -0.732 119.833 120.500 0.109 0.000 2.707 15 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 15 R C 0.850 177.235 176.300 0.142 0.000 1.083 15 R CA -0.426 55.786 56.100 0.187 0.000 1.182 15 R CB 0.246 30.712 30.300 0.276 0.000 1.084 15 R HN 0.087 nan 8.270 nan 0.000 0.528 16 L N 3.318 124.639 121.223 0.163 0.000 2.467 16 L HA 0.101 4.441 4.340 -0.000 0.000 0.270 16 L C -1.295 175.566 176.870 -0.016 0.000 1.205 16 L CA -1.452 53.374 54.840 -0.024 0.000 0.828 16 L CB 0.484 42.376 42.059 -0.280 0.000 1.101 16 L HN 0.431 nan 8.230 nan 0.000 0.479 17 P HA -0.170 nan 4.420 nan 0.000 0.215 17 P C 1.221 178.514 177.300 -0.011 0.000 1.157 17 P CA 1.395 64.488 63.100 -0.012 0.000 0.874 17 P CB 0.177 31.864 31.700 -0.022 0.000 0.790 18 K N -1.402 118.960 120.400 -0.062 0.000 1.978 18 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 18 K C 2.184 178.811 176.600 0.045 0.000 1.049 18 K CA 1.602 57.864 56.287 -0.041 0.000 0.939 18 K CB -0.909 31.537 32.500 -0.090 0.000 0.721 18 K HN 0.247 nan 8.250 nan 0.000 0.441 19 H N 1.020 120.132 119.070 0.069 0.000 2.272 19 H HA -0.198 4.358 4.556 -0.000 0.000 0.289 19 H C 2.129 177.484 175.328 0.045 0.000 1.100 19 H CA 1.790 57.888 56.048 0.083 0.000 1.209 19 H CB -0.492 29.374 29.762 0.172 0.000 1.348 19 H HN 0.175 nan 8.280 nan 0.000 0.481 20 K N 0.084 120.594 120.400 0.183 0.000 1.988 20 K HA -0.187 4.133 4.320 -0.000 0.000 0.221 20 K C 2.456 179.094 176.600 0.064 0.000 1.053 20 K CA 1.597 57.944 56.287 0.099 0.000 0.959 20 K CB -0.389 32.154 32.500 0.071 0.000 0.728 20 K HN 0.274 nan 8.250 nan 0.000 0.447 21 A N 0.582 123.432 122.820 0.049 0.000 1.985 21 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 21 A C 2.229 179.835 177.584 0.036 0.000 1.189 21 A CA 2.592 54.649 52.037 0.033 0.000 0.658 21 A CB -1.219 17.795 19.000 0.024 0.000 0.820 21 A HN 0.438 nan 8.150 nan 0.000 0.464 22 T N -0.050 114.536 114.554 0.054 0.000 2.737 22 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 22 T C 1.766 176.479 174.700 0.022 0.000 1.038 22 T CA 1.202 63.328 62.100 0.043 0.000 1.144 22 T CB -0.280 68.628 68.868 0.067 0.000 0.866 22 T HN 0.218 nan 8.240 nan 0.000 0.434 23 L N 1.075 122.311 121.223 0.022 0.000 2.021 23 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 23 L C 2.333 179.209 176.870 0.011 0.000 1.074 23 L CA 1.603 56.446 54.840 0.005 0.000 0.760 23 L CB -1.446 40.619 42.059 0.009 0.000 0.889 23 L HN 0.295 nan 8.230 nan 0.000 0.433 24 L N -0.872 120.360 121.223 0.015 0.000 2.131 24 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 24 L C 2.215 179.093 176.870 0.013 0.000 1.092 24 L CA 1.452 56.299 54.840 0.012 0.000 0.759 24 L CB -0.508 41.558 42.059 0.010 0.000 0.903 24 L HN 0.333 nan 8.230 nan 0.000 0.435 25 G N -0.562 108.246 108.800 0.014 0.000 2.484 25 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 25 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 25 G C 1.470 176.376 174.900 0.011 0.000 1.130 25 G CA 0.306 45.413 45.100 0.012 0.000 0.784 25 G HN 0.363 nan 8.290 nan 0.000 0.543 26 L N 0.233 121.462 121.223 0.010 0.000 2.509 26 L HA 0.210 4.550 4.340 -0.000 0.000 0.222 26 L C 1.895 178.781 176.870 0.027 0.000 1.123 26 L CA 0.369 55.214 54.840 0.009 0.000 0.856 26 L CB -0.078 41.980 42.059 -0.003 0.000 0.985 26 L HN 0.333 nan 8.230 nan 0.000 0.456 27 G N 1.477 110.295 108.800 0.031 0.000 2.323 27 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 27 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 27 G C -0.057 174.903 174.900 0.100 0.000 1.040 27 G CA 0.003 45.132 45.100 0.049 0.000 0.942 27 G HN 0.258 nan 8.290 nan 0.000 0.506 28 L N -0.187 121.081 121.223 0.075 0.000 2.262 28 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 28 L C 1.811 178.678 176.870 -0.004 0.000 1.035 28 L CA -1.135 53.773 54.840 0.114 0.000 0.820 28 L CB 0.925 43.023 42.059 0.064 0.000 1.204 28 L HN 0.162 nan 8.230 nan 0.000 0.424 29 R N 2.266 122.665 120.500 -0.168 0.000 2.064 29 R HA 0.170 4.510 4.340 -0.000 0.000 0.221 29 R C 0.090 176.301 176.300 -0.148 0.000 1.136 29 R CA 0.592 56.543 56.100 -0.248 0.000 0.980 29 R CB 0.149 30.161 30.300 -0.479 0.000 0.876 29 R HN 0.504 nan 8.270 nan 0.000 0.437 30 R N 0.089 120.516 120.500 -0.122 0.000 2.774 30 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 30 R C -0.445 175.867 176.300 0.020 0.000 1.000 30 R CA -0.733 55.343 56.100 -0.039 0.000 0.906 30 R CB 1.128 31.402 30.300 -0.043 0.000 1.227 30 R HN 0.121 nan 8.270 nan 0.000 0.468 31 I N 0.022 120.603 120.570 0.018 0.000 2.906 31 I HA 0.218 4.388 4.170 -0.000 0.000 0.301 31 I C 0.861 177.004 176.117 0.042 0.000 1.221 31 I CA 1.110 62.426 61.300 0.027 0.000 1.435 31 I CB -0.055 37.957 38.000 0.020 0.000 1.345 31 I HN 0.833 nan 8.210 nan 0.000 0.558 32 G N 3.671 112.497 108.800 0.044 0.000 2.198 32 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 32 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 32 G C 0.527 175.475 174.900 0.080 0.000 1.042 32 G CA 0.689 45.815 45.100 0.043 0.000 0.791 32 G HN 1.128 nan 8.290 nan 0.000 0.502 33 H N 0.699 119.760 119.070 -0.014 0.000 2.333 33 H HA 0.139 4.695 4.556 -0.000 0.000 0.302 33 H C 1.467 176.787 175.328 -0.013 0.000 1.075 33 H CA 2.577 58.618 56.048 -0.012 0.000 1.348 33 H CB -0.007 29.747 29.762 -0.013 0.000 1.393 33 H HN 0.974 nan 8.280 nan 0.000 0.509 34 T N -0.561 113.890 114.554 -0.170 0.000 0.561 34 T HA -0.072 4.278 4.350 -0.000 0.000 0.771 34 T C -0.613 173.855 174.700 -0.386 0.000 0.992 34 T CA 0.584 62.550 62.100 -0.223 0.000 4.065 34 T CB -1.570 67.210 68.868 -0.147 0.000 2.296 34 T HN 0.462 nan 8.240 nan 0.000 0.396 35 V N 2.329 122.111 119.914 -0.220 0.000 3.232 35 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 35 V C -1.469 174.571 176.094 -0.090 0.000 1.311 35 V CA -0.902 61.292 62.300 -0.176 0.000 1.061 35 V CB 2.505 34.252 31.823 -0.127 0.000 1.085 35 V HN 0.928 nan 8.190 nan 0.000 0.447 36 E N 2.879 123.041 120.200 -0.064 0.000 2.165 36 E HA 0.738 5.088 4.350 -0.000 0.000 0.266 36 E C -1.349 175.235 176.600 -0.027 0.000 0.889 36 E CA -0.800 55.575 56.400 -0.042 0.000 0.756 36 E CB 2.215 31.892 29.700 -0.037 0.000 1.131 36 E HN 0.394 nan 8.360 nan 0.000 0.411 37 R N 1.457 121.944 120.500 -0.022 0.000 2.807 37 R HA 0.270 4.610 4.340 -0.000 0.000 0.276 37 R C -0.979 175.313 176.300 -0.013 0.000 0.979 37 R CA -0.983 55.108 56.100 -0.015 0.000 0.928 37 R CB 1.028 31.321 30.300 -0.013 0.000 1.191 37 R HN 0.464 nan 8.270 nan 0.000 0.471 38 E N 0.357 120.552 120.200 -0.009 0.000 2.415 38 E HA 0.011 4.361 4.350 -0.000 0.000 0.262 38 E C -0.270 176.325 176.600 -0.009 0.000 1.038 38 E CA -0.105 56.290 56.400 -0.008 0.000 0.921 38 E CB 0.408 30.105 29.700 -0.006 0.000 0.950 38 E HN 0.301 nan 8.360 nan 0.000 0.438 39 D N 1.600 121.995 120.400 -0.008 0.000 2.977 39 D HA -0.016 4.624 4.640 -0.000 0.000 0.241 39 D C -0.624 175.672 176.300 -0.006 0.000 1.206 39 D CA 0.098 54.093 54.000 -0.008 0.000 0.902 39 D CB -0.480 40.315 40.800 -0.008 0.000 1.131 39 D HN 0.308 nan 8.370 nan 0.000 0.447 40 T N 0.056 114.607 114.554 -0.005 0.000 2.910 40 T HA 0.182 4.532 4.350 -0.000 0.000 0.293 40 T C -1.481 173.218 174.700 -0.002 0.000 1.015 40 T CA -1.759 60.339 62.100 -0.003 0.000 1.094 40 T CB 1.415 70.282 68.868 -0.002 0.000 0.968 40 T HN 0.002 nan 8.240 nan 0.000 0.521 41 P HA -0.096 nan 4.420 nan 0.000 0.217 41 P C 1.202 178.502 177.300 0.001 0.000 1.148 41 P CA 1.176 64.276 63.100 -0.000 0.000 0.828 41 P CB 0.002 31.703 31.700 0.001 0.000 0.783 42 A N 0.152 122.973 122.820 0.001 0.000 1.865 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 42 A C 2.027 179.612 177.584 0.001 0.000 1.191 42 A CA 2.206 54.245 52.037 0.002 0.000 0.623 42 A CB -1.641 17.361 19.000 0.002 0.000 0.826 42 A HN 0.345 nan 8.150 nan 0.000 0.444 43 I N -2.884 117.686 120.570 -0.001 0.000 3.251 43 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 43 I C 1.866 177.978 176.117 -0.008 0.000 1.268 43 I CA 1.419 62.716 61.300 -0.004 0.000 1.449 43 I CB -0.154 37.843 38.000 -0.006 0.000 1.083 43 I HN 0.107 nan 8.210 nan 0.000 0.464 44 R N 1.580 122.076 120.500 -0.006 0.000 2.119 44 R HA 0.181 4.521 4.340 -0.000 0.000 0.222 44 R C 2.240 178.537 176.300 -0.005 0.000 1.088 44 R CA 1.390 57.486 56.100 -0.008 0.000 0.984 44 R CB -1.098 29.199 30.300 -0.006 0.000 0.884 44 R HN 0.440 nan 8.270 nan 0.000 0.447 45 G N 0.391 109.192 108.800 0.001 0.000 2.440 45 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 45 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 45 G C 1.379 176.283 174.900 0.008 0.000 1.154 45 G CA 1.086 46.190 45.100 0.007 0.000 0.767 45 G HN 0.286 nan 8.290 nan 0.000 0.552 46 M N 0.002 119.603 119.600 0.002 0.000 2.067 46 M HA 0.036 4.516 4.480 -0.000 0.000 0.260 46 M C 2.611 178.898 176.300 -0.023 0.000 1.069 46 M CA 1.215 56.514 55.300 -0.001 0.000 1.117 46 M CB -0.483 32.115 32.600 -0.003 0.000 1.334 46 M HN 0.160 nan 8.290 nan 0.000 0.407 47 I N 0.586 121.137 120.570 -0.032 0.000 2.087 47 I HA -0.400 3.770 4.170 -0.000 0.000 0.240 47 I C 2.372 178.454 176.117 -0.059 0.000 1.054 47 I CA 1.712 62.980 61.300 -0.054 0.000 1.311 47 I CB -0.860 37.115 38.000 -0.041 0.000 1.024 47 I HN 0.436 nan 8.210 nan 0.000 0.402 48 N N 1.407 120.091 118.700 -0.026 0.000 2.011 48 N HA -0.237 4.503 4.740 -0.000 0.000 0.199 48 N C 1.838 177.348 175.510 -0.000 0.000 1.047 48 N CA 2.484 55.528 53.050 -0.009 0.000 0.863 48 N CB -0.456 38.037 38.487 0.010 0.000 1.056 48 N HN 0.351 nan 8.380 nan 0.000 0.427 49 A N -0.088 122.746 122.820 0.024 0.000 1.940 49 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 49 A C 1.980 179.595 177.584 0.052 0.000 1.190 49 A CA 2.695 54.781 52.037 0.082 0.000 0.647 49 A CB -1.110 17.952 19.000 0.104 0.000 0.821 49 A HN 0.628 nan 8.150 nan 0.000 0.457 50 V N -1.716 118.120 119.914 -0.130 0.000 3.099 50 V HA 0.219 4.339 4.120 -0.000 0.000 0.356 50 V C 1.565 177.248 176.094 -0.686 0.000 1.364 50 V CA 0.786 62.769 62.300 -0.528 0.000 1.229 50 V CB -0.925 30.626 31.823 -0.453 0.000 1.227 50 V HN 0.707 nan 8.190 nan 0.000 0.493 51 S N 2.111 117.629 115.700 -0.303 0.000 2.423 51 S HA -0.285 4.185 4.470 -0.000 0.000 0.238 51 S C 1.536 176.014 174.600 -0.204 0.000 1.028 51 S CA 2.023 60.112 58.200 -0.185 0.000 1.000 51 S CB -1.192 61.989 63.200 -0.032 0.000 0.797 51 S HN 1.060 nan 8.310 nan 0.000 0.487 52 F N 1.323 121.224 119.950 -0.081 0.000 2.811 52 F HA 0.451 4.978 4.527 -0.000 0.000 0.301 52 F C 1.241 177.001 175.800 -0.067 0.000 1.151 52 F CA -0.216 57.743 58.000 -0.069 0.000 1.412 52 F CB -0.572 38.378 39.000 -0.083 0.000 1.113 52 F HN 0.327 nan 8.300 nan 0.000 0.579 53 M N 0.861 120.103 119.600 -0.597 0.000 3.470 53 M HA 0.589 5.069 4.480 -0.000 0.000 0.454 53 M C -1.466 174.680 176.300 -0.256 0.000 1.631 53 M CA -0.598 54.502 55.300 -0.334 0.000 0.732 53 M CB 1.092 33.461 32.600 -0.386 0.000 1.454 53 M HN -0.109 nan 8.290 nan 0.000 0.521 54 V N -1.990 117.806 119.914 -0.197 0.000 2.882 54 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 54 V C -1.411 174.632 176.094 -0.085 0.000 1.273 54 V CA -0.741 61.482 62.300 -0.129 0.000 0.949 54 V CB 1.762 33.498 31.823 -0.144 0.000 1.071 54 V HN 0.505 nan 8.190 nan 0.000 0.432 55 K N 2.626 122.992 120.400 -0.056 0.000 2.156 55 K HA 0.883 5.203 4.320 -0.000 0.000 0.254 55 K C -1.697 174.879 176.600 -0.040 0.000 0.950 55 K CA -0.742 55.521 56.287 -0.040 0.000 0.849 55 K CB 2.360 34.843 32.500 -0.028 0.000 1.100 55 K HN 1.051 nan 8.250 nan 0.000 0.434 56 V N 3.292 123.186 119.914 -0.034 0.000 2.623 56 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 56 V C -1.881 174.198 176.094 -0.026 0.000 1.054 56 V CA -0.419 61.862 62.300 -0.033 0.000 0.882 56 V CB 1.853 33.656 31.823 -0.033 0.000 1.002 56 V HN 0.961 nan 8.190 nan 0.000 0.424 57 E N 5.765 125.949 120.200 -0.026 0.000 2.176 57 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 57 E C -0.886 175.702 176.600 -0.021 0.000 0.893 57 E CA -0.651 55.736 56.400 -0.022 0.000 0.761 57 E CB 1.911 31.598 29.700 -0.022 0.000 1.133 57 E HN 0.828 nan 8.360 nan 0.000 0.409 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 58 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440