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 2qov_1_Y 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 -0.002 0.000 0.831 2 K N 0.360 120.759 120.400 -0.003 0.000 2.822 2 K HA 0.273 4.593 4.320 0.000 0.000 0.237 2 K C 1.265 177.863 176.600 -0.003 0.000 1.128 2 K CA 1.726 58.012 56.287 -0.003 0.000 1.317 2 K CB -1.012 31.486 32.500 -0.003 0.000 1.759 2 K HN 0.871 nan 8.250 nan 0.000 0.520 3 T N -3.222 111.329 114.554 -0.004 0.000 3.336 3 T HA 0.218 4.568 4.350 0.000 0.000 0.273 3 T C 0.006 174.702 174.700 -0.007 0.000 0.932 3 T CA -0.160 61.937 62.100 -0.005 0.000 0.995 3 T CB 0.173 69.040 68.868 -0.002 0.000 1.213 3 T HN 0.366 nan 8.240 nan 0.000 0.502 4 I N 2.217 122.783 120.570 -0.007 0.000 8.311 4 I HA -0.140 4.030 4.170 0.000 0.000 0.126 4 I C -0.556 175.555 176.117 -0.010 0.000 1.853 4 I CA 0.428 61.723 61.300 -0.009 0.000 2.041 4 I CB -1.242 36.750 38.000 -0.013 0.000 3.804 4 I HN 0.574 nan 8.210 nan 0.000 0.170 5 K N 7.066 127.461 120.400 -0.007 0.000 3.016 5 K HA 0.380 4.700 4.320 0.000 0.000 0.226 5 K C 0.719 177.314 176.600 -0.008 0.000 1.245 5 K CA -0.706 55.579 56.287 -0.003 0.000 1.174 5 K CB 0.497 33.000 32.500 0.005 0.000 1.572 5 K HN 0.549 nan 8.250 nan 0.000 0.462 6 I N -1.214 119.344 120.570 -0.021 0.000 3.058 6 I HA -0.020 4.150 4.170 0.000 0.000 0.299 6 I C -0.029 176.072 176.117 -0.027 0.000 1.238 6 I CA 0.784 62.065 61.300 -0.031 0.000 1.423 6 I CB -0.228 37.743 38.000 -0.047 0.000 1.330 6 I HN 0.072 nan 8.210 nan 0.000 0.589 7 T N 3.785 118.320 114.554 -0.031 0.000 2.926 7 T HA 0.254 4.604 4.350 0.000 0.000 0.289 7 T C 0.698 175.372 174.700 -0.044 0.000 1.054 7 T CA -0.204 61.885 62.100 -0.020 0.000 1.015 7 T CB 2.185 71.046 68.868 -0.011 0.000 1.167 7 T HN 0.705 nan 8.240 nan 0.000 0.526 8 Q N 0.488 120.270 119.800 -0.029 0.000 2.137 8 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 8 Q C 1.007 176.962 176.000 -0.075 0.000 0.960 8 Q CA 2.412 58.183 55.803 -0.052 0.000 0.847 8 Q CB -0.384 28.343 28.738 -0.017 0.000 0.915 8 Q HN 1.010 nan 8.270 nan 0.000 0.448 9 T N -1.088 113.437 114.554 -0.048 0.000 13.777 9 T HA -0.327 4.023 4.350 0.000 0.000 0.419 9 T C 0.055 174.733 174.700 -0.037 0.000 1.441 9 T CA 1.968 64.040 62.100 -0.047 0.000 2.345 9 T CB -1.207 67.616 68.868 -0.075 0.000 2.780 9 T HN 0.580 nan 8.240 nan 0.000 0.449 10 R N 1.587 122.051 120.500 -0.060 0.000 2.691 10 R HA 0.741 5.081 4.340 0.000 0.000 0.259 10 R C -0.024 176.258 176.300 -0.030 0.000 1.048 10 R CA -0.345 55.739 56.100 -0.028 0.000 1.086 10 R CB 1.054 31.353 30.300 -0.001 0.000 1.166 10 R HN 0.443 nan 8.270 nan 0.000 0.526 11 S N 0.503 116.203 115.700 0.000 0.000 2.405 11 S HA 0.252 4.722 4.470 0.000 0.000 0.291 11 S C 0.215 174.823 174.600 0.014 0.000 1.137 11 S CA -0.687 57.517 58.200 0.005 0.000 1.061 11 S CB 0.104 63.313 63.200 0.016 0.000 1.001 11 S HN 0.674 nan 8.310 nan 0.000 0.507 12 A N 6.497 129.315 122.820 -0.004 0.000 3.030 12 A HA 0.354 4.674 4.320 0.000 0.000 0.273 12 A C 0.879 178.484 177.584 0.034 0.000 1.841 12 A CA -0.271 51.773 52.037 0.012 0.000 1.479 12 A CB -0.791 18.198 19.000 -0.018 0.000 1.048 12 A HN 0.963 nan 8.150 nan 0.000 0.612 13 I N 0.339 120.936 120.570 0.044 0.000 2.900 13 I HA 0.060 4.230 4.170 0.000 0.000 0.251 13 I C 2.200 178.347 176.117 0.050 0.000 1.102 13 I CA 0.974 62.299 61.300 0.041 0.000 1.457 13 I CB 0.023 38.043 38.000 0.034 0.000 1.285 13 I HN 0.550 nan 8.210 nan 0.000 0.459 14 G N 0.989 109.825 108.800 0.060 0.000 3.371 14 G HA2 0.144 4.104 3.960 0.000 0.000 0.248 14 G HA3 0.144 4.104 3.960 0.000 0.000 0.248 14 G C 0.350 175.303 174.900 0.087 0.000 1.161 14 G CA -0.285 44.851 45.100 0.061 0.000 0.796 14 G HN 0.037 nan 8.290 nan 0.000 0.539 15 R N -0.107 120.466 120.500 0.121 0.000 2.707 15 R HA 0.316 4.656 4.340 0.000 0.000 0.270 15 R C 0.692 177.091 176.300 0.165 0.000 1.083 15 R CA -0.674 55.543 56.100 0.195 0.000 1.182 15 R CB 0.276 30.728 30.300 0.253 0.000 1.084 15 R HN -0.031 nan 8.270 nan 0.000 0.528 16 L N 3.322 124.663 121.223 0.198 0.000 2.543 16 L HA -0.012 4.328 4.340 0.000 0.000 0.285 16 L C -1.266 175.616 176.870 0.020 0.000 1.236 16 L CA -0.690 54.165 54.840 0.026 0.000 0.871 16 L CB 0.188 42.128 42.059 -0.198 0.000 1.121 16 L HN 0.475 nan 8.230 nan 0.000 0.501 17 P HA -0.155 nan 4.420 nan 0.000 0.215 17 P C 1.236 178.532 177.300 -0.008 0.000 1.153 17 P CA 1.221 64.322 63.100 0.001 0.000 0.853 17 P CB 0.176 31.869 31.700 -0.011 0.000 0.788 18 K N -1.828 118.529 120.400 -0.072 0.000 2.555 18 K HA -0.128 4.192 4.320 0.000 0.000 0.193 18 K C 1.326 177.921 176.600 -0.009 0.000 1.032 18 K CA 0.698 56.943 56.287 -0.070 0.000 1.004 18 K CB -0.062 32.365 32.500 -0.122 0.000 0.804 18 K HN 0.229 nan 8.250 nan 0.000 0.496 19 H N 0.136 119.226 119.070 0.033 0.000 2.368 19 H HA 0.088 4.644 4.556 0.000 0.000 0.311 19 H C 1.461 176.797 175.328 0.013 0.000 1.042 19 H CA 0.824 56.894 56.048 0.037 0.000 1.377 19 H CB 0.110 29.917 29.762 0.075 0.000 1.473 19 H HN 0.050 nan 8.280 nan 0.000 0.593 20 K N 1.045 121.540 120.400 0.159 0.000 2.127 20 K HA -0.157 4.163 4.320 0.000 0.000 0.208 20 K C 2.245 178.873 176.600 0.047 0.000 1.047 20 K CA 1.338 57.670 56.287 0.075 0.000 0.927 20 K CB -0.123 32.412 32.500 0.058 0.000 0.716 20 K HN 0.155 nan 8.250 nan 0.000 0.450 21 A N 1.545 124.395 122.820 0.050 0.000 1.865 21 A HA -0.242 4.078 4.320 0.000 0.000 0.217 21 A C 2.462 180.061 177.584 0.026 0.000 1.191 21 A CA 2.560 54.615 52.037 0.030 0.000 0.623 21 A CB -1.366 17.649 19.000 0.026 0.000 0.826 21 A HN 0.549 nan 8.150 nan 0.000 0.444 22 T N -2.279 112.302 114.554 0.045 0.000 2.777 22 T HA -0.097 4.253 4.350 0.000 0.000 0.266 22 T C 1.831 176.530 174.700 -0.001 0.000 1.040 22 T CA 1.330 63.447 62.100 0.028 0.000 1.141 22 T CB -0.437 68.463 68.868 0.053 0.000 0.868 22 T HN 0.140 nan 8.240 nan 0.000 0.444 23 L N 0.905 122.128 121.223 -0.001 0.000 2.081 23 L HA -0.018 4.322 4.340 0.000 0.000 0.212 23 L C 2.492 179.342 176.870 -0.034 0.000 1.080 23 L CA 2.000 56.821 54.840 -0.032 0.000 0.754 23 L CB -1.258 40.787 42.059 -0.022 0.000 0.893 23 L HN 0.497 nan 8.230 nan 0.000 0.433 24 L N -0.301 120.912 121.223 -0.016 0.000 2.005 24 L HA 0.010 4.350 4.340 0.000 0.000 0.207 24 L C 2.413 179.266 176.870 -0.029 0.000 1.072 24 L CA 2.158 56.986 54.840 -0.020 0.000 0.744 24 L CB -1.318 40.738 42.059 -0.006 0.000 0.895 24 L HN 0.168 nan 8.230 nan 0.000 0.433 25 G N 0.600 109.388 108.800 -0.020 0.000 2.599 25 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 25 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 25 G C 1.588 176.465 174.900 -0.038 0.000 1.193 25 G CA 1.576 46.662 45.100 -0.023 0.000 0.778 25 G HN 0.489 nan 8.290 nan 0.000 0.589 26 L N 0.512 121.706 121.223 -0.048 0.000 2.263 26 L HA 0.056 4.396 4.340 0.000 0.000 0.216 26 L C 2.264 179.076 176.870 -0.096 0.000 1.111 26 L CA 0.896 55.696 54.840 -0.067 0.000 0.773 26 L CB -0.521 41.492 42.059 -0.076 0.000 0.906 26 L HN 0.554 nan 8.230 nan 0.000 0.439 27 G N -0.061 108.680 108.800 -0.098 0.000 2.131 27 G HA2 -0.243 3.717 3.960 0.000 0.000 0.223 27 G HA3 -0.243 3.717 3.960 0.000 0.000 0.223 27 G C 0.042 174.807 174.900 -0.224 0.000 0.990 27 G CA -0.383 44.638 45.100 -0.132 0.000 0.671 27 G HN 0.214 nan 8.290 nan 0.000 0.521 28 L N 0.399 121.515 121.223 -0.178 0.000 2.385 28 L HA 0.470 4.810 4.340 0.000 0.000 0.281 28 L C 1.729 178.550 176.870 -0.082 0.000 1.106 28 L CA -0.468 54.263 54.840 -0.182 0.000 0.856 28 L CB 0.495 42.486 42.059 -0.115 0.000 1.186 28 L HN 0.185 nan 8.230 nan 0.000 0.453 29 R N 2.307 122.799 120.500 -0.014 0.000 2.009 29 R HA 0.247 4.587 4.340 0.000 0.000 0.206 29 R C 0.872 177.230 176.300 0.096 0.000 1.356 29 R CA -0.279 55.872 56.100 0.085 0.000 1.088 29 R CB 0.122 30.527 30.300 0.176 0.000 0.959 29 R HN 0.516 nan 8.270 nan 0.000 0.469 30 R N 0.968 121.565 120.500 0.161 0.000 3.064 30 R HA 0.030 4.370 4.340 0.000 0.000 0.280 30 R C 1.811 178.148 176.300 0.063 0.000 1.182 30 R CA 0.310 56.462 56.100 0.085 0.000 1.155 30 R CB 0.111 30.443 30.300 0.053 0.000 1.112 30 R HN 0.312 nan 8.270 nan 0.000 0.564 31 I N -3.673 116.918 120.570 0.035 0.000 3.603 31 I HA 0.287 4.457 4.170 0.000 0.000 0.297 31 I C 0.967 177.095 176.117 0.018 0.000 1.269 31 I CA 0.833 62.144 61.300 0.018 0.000 1.361 31 I CB 0.633 38.638 38.000 0.009 0.000 1.063 31 I HN 0.574 nan 8.210 nan 0.000 0.448 32 G N -0.436 108.385 108.800 0.034 0.000 4.385 32 G HA2 0.046 4.006 3.960 0.000 0.000 0.283 32 G HA3 0.046 4.006 3.960 0.000 0.000 0.283 32 G C 0.871 175.810 174.900 0.065 0.000 1.020 32 G CA -0.138 44.981 45.100 0.031 0.000 0.790 32 G HN 0.260 nan 8.290 nan 0.000 0.420 33 H N 2.305 121.363 119.070 -0.020 0.000 2.261 33 H HA -0.139 4.417 4.556 -0.000 0.000 0.290 33 H C 0.705 176.021 175.328 -0.019 0.000 1.081 33 H CA 2.551 58.588 56.048 -0.018 0.000 1.196 33 H CB -0.423 29.328 29.762 -0.019 0.000 1.350 33 H HN 0.249 nan 8.280 nan 0.000 0.498 34 T N -0.391 114.312 114.554 0.247 0.000 0.732 34 T HA -0.104 4.246 4.350 0.000 0.000 0.754 34 T C -0.473 174.327 174.700 0.166 0.000 0.989 34 T CA 0.553 62.728 62.100 0.125 0.000 3.981 34 T CB -1.362 67.555 68.868 0.080 0.000 2.250 34 T HN 0.470 nan 8.240 nan 0.000 0.392 35 V N 2.560 122.481 119.914 0.013 0.000 3.001 35 V HA 0.743 4.863 4.120 0.000 0.000 0.314 35 V C -0.175 175.912 176.094 -0.011 0.000 1.099 35 V CA -0.842 61.454 62.300 -0.008 0.000 0.989 35 V CB 2.113 33.848 31.823 -0.146 0.000 1.040 35 V HN 0.871 nan 8.190 nan 0.000 0.434 36 E N 4.601 124.802 120.200 0.002 0.000 2.014 36 E HA 0.382 4.732 4.350 0.000 0.000 0.275 36 E C 0.068 176.661 176.600 -0.012 0.000 0.997 36 E CA -0.432 55.966 56.400 -0.003 0.000 0.804 36 E CB 1.121 30.826 29.700 0.007 0.000 1.090 36 E HN 0.665 nan 8.360 nan 0.000 0.401 37 R N 3.557 124.046 120.500 -0.019 0.000 1.357 37 R HA 0.242 4.582 4.340 0.000 0.000 0.099 37 R C 0.321 176.613 176.300 -0.013 0.000 1.519 37 R CA 0.919 57.007 56.100 -0.021 0.000 1.981 37 R CB 0.295 30.578 30.300 -0.028 0.000 1.068 37 R HN 0.581 nan 8.270 nan 0.000 0.638 38 E N -2.131 118.061 120.200 -0.013 0.000 3.931 38 E HA 0.278 4.628 4.350 0.000 0.000 0.213 38 E C -0.725 175.870 176.600 -0.009 0.000 1.154 38 E CA -0.296 56.098 56.400 -0.010 0.000 0.808 38 E CB 0.854 30.549 29.700 -0.009 0.000 2.975 38 E HN 0.390 nan 8.360 nan 0.000 0.546 39 D N -0.171 120.224 120.400 -0.008 0.000 2.901 39 D HA 0.014 4.654 4.640 0.000 0.000 0.392 39 D C -0.911 175.385 176.300 -0.006 0.000 1.336 39 D CA 0.237 54.232 54.000 -0.008 0.000 0.983 39 D CB 0.462 41.259 40.800 -0.006 0.000 1.715 39 D HN 0.181 nan 8.370 nan 0.000 0.357 40 T N 1.821 116.371 114.554 -0.007 0.000 2.934 40 T HA 0.063 4.413 4.350 0.000 0.000 0.306 40 T C -1.584 173.114 174.700 -0.005 0.000 1.042 40 T CA -0.553 61.544 62.100 -0.005 0.000 1.145 40 T CB 1.339 70.204 68.868 -0.006 0.000 0.982 40 T HN -0.022 nan 8.240 nan 0.000 0.544 41 P HA -0.188 nan 4.420 nan 0.000 0.218 41 P C 1.353 178.652 177.300 -0.001 0.000 1.146 41 P CA 1.208 64.308 63.100 -0.001 0.000 0.820 41 P CB 0.040 31.740 31.700 0.000 0.000 0.778 42 A N -0.009 122.810 122.820 -0.002 0.000 1.825 42 A HA -0.196 4.124 4.320 0.000 0.000 0.214 42 A C 2.145 179.726 177.584 -0.004 0.000 1.206 42 A CA 1.871 53.907 52.037 -0.001 0.000 0.609 42 A CB -1.733 17.265 19.000 -0.002 0.000 0.851 42 A HN 0.245 nan 8.150 nan 0.000 0.445 43 I N -0.543 120.022 120.570 -0.008 0.000 2.185 43 I HA -0.292 3.878 4.170 0.000 0.000 0.246 43 I C 2.191 178.299 176.117 -0.014 0.000 1.088 43 I CA 2.717 64.008 61.300 -0.014 0.000 1.347 43 I CB -0.361 37.629 38.000 -0.017 0.000 1.041 43 I HN 0.282 nan 8.210 nan 0.000 0.415 44 R N 1.249 121.743 120.500 -0.010 0.000 2.081 44 R HA 0.002 4.342 4.340 0.000 0.000 0.235 44 R C 2.326 178.623 176.300 -0.005 0.000 1.131 44 R CA 1.839 57.933 56.100 -0.009 0.000 0.960 44 R CB -1.486 28.811 30.300 -0.005 0.000 0.856 44 R HN 0.535 nan 8.270 nan 0.000 0.436 45 G N 0.090 108.889 108.800 -0.001 0.000 2.418 45 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 45 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 45 G C 1.431 176.335 174.900 0.007 0.000 1.158 45 G CA 1.002 46.106 45.100 0.006 0.000 0.771 45 G HN 0.308 nan 8.290 nan 0.000 0.545 46 M N 0.197 119.798 119.600 0.002 0.000 2.082 46 M HA -0.075 4.405 4.480 0.000 0.000 0.258 46 M C 2.497 178.789 176.300 -0.013 0.000 1.069 46 M CA 1.172 56.472 55.300 0.000 0.000 1.102 46 M CB -0.520 32.075 32.600 -0.009 0.000 1.336 46 M HN 0.095 nan 8.290 nan 0.000 0.404 47 I N 0.821 121.377 120.570 -0.024 0.000 2.069 47 I HA -0.383 3.787 4.170 0.000 0.000 0.237 47 I C 2.261 178.359 176.117 -0.031 0.000 1.053 47 I CA 1.884 63.160 61.300 -0.040 0.000 1.311 47 I CB -1.713 36.267 38.000 -0.034 0.000 1.030 47 I HN 0.567 nan 8.210 nan 0.000 0.398 48 N N 0.794 119.490 118.700 -0.008 0.000 2.096 48 N HA -0.265 4.475 4.740 0.000 0.000 0.195 48 N C 1.850 177.377 175.510 0.027 0.000 1.017 48 N CA 1.916 54.973 53.050 0.011 0.000 0.870 48 N CB 0.073 38.571 38.487 0.019 0.000 1.024 48 N HN 0.392 nan 8.380 nan 0.000 0.434 49 A N 0.689 123.527 122.820 0.030 0.000 1.908 49 A HA -0.117 4.203 4.320 0.000 0.000 0.218 49 A C 1.878 179.467 177.584 0.007 0.000 1.181 49 A CA 1.948 54.024 52.037 0.064 0.000 0.627 49 A CB -0.573 18.479 19.000 0.086 0.000 0.818 49 A HN 0.373 nan 8.150 nan 0.000 0.445 50 V N -1.519 118.342 119.914 -0.088 0.000 3.039 50 V HA 0.185 4.305 4.120 0.000 0.000 0.369 50 V C 1.455 177.386 176.094 -0.271 0.000 1.344 50 V CA 0.430 62.568 62.300 -0.271 0.000 1.270 50 V CB -1.190 30.450 31.823 -0.305 0.000 1.284 50 V HN 0.584 nan 8.190 nan 0.000 0.518 51 S N 2.664 118.326 115.700 -0.062 0.000 2.434 51 S HA -0.374 4.096 4.470 0.000 0.000 0.240 51 S C 1.763 176.326 174.600 -0.062 0.000 1.052 51 S CA 2.096 60.286 58.200 -0.017 0.000 1.198 51 S CB -1.473 61.773 63.200 0.077 0.000 1.124 51 S HN 1.051 nan 8.310 nan 0.000 0.426 52 F N 1.509 121.425 119.950 -0.057 0.000 2.154 52 F HA -0.060 4.467 4.527 0.000 0.000 0.301 52 F C 2.358 178.126 175.800 -0.054 0.000 1.087 52 F CA 1.064 59.036 58.000 -0.047 0.000 1.274 52 F CB -0.876 38.097 39.000 -0.045 0.000 1.009 52 F HN 0.096 nan 8.300 nan 0.000 0.485 53 M N 1.604 120.292 119.600 -1.519 0.000 2.126 53 M HA -0.046 4.434 4.480 0.000 0.000 0.259 53 M C 1.435 177.454 176.300 -0.467 0.000 1.073 53 M CA 1.829 56.451 55.300 -1.131 0.000 1.103 53 M CB -1.024 30.946 32.600 -1.050 0.000 1.284 53 M HN 0.144 nan 8.290 nan 0.000 0.420 54 V N -0.843 118.868 119.914 -0.338 0.000 3.610 54 V HA 0.436 4.556 4.120 0.000 0.000 0.285 54 V C -0.164 175.855 176.094 -0.124 0.000 1.012 54 V CA -0.891 61.297 62.300 -0.186 0.000 0.975 54 V CB 0.674 32.409 31.823 -0.146 0.000 1.247 54 V HN 0.416 nan 8.190 nan 0.000 0.424 55 K N 0.231 120.583 120.400 -0.080 0.000 2.716 55 K HA 0.550 4.870 4.320 0.000 0.000 0.249 55 K C -1.438 175.140 176.600 -0.037 0.000 1.004 55 K CA -0.355 55.903 56.287 -0.049 0.000 0.968 55 K CB 1.385 33.864 32.500 -0.036 0.000 1.214 55 K HN 0.690 nan 8.250 nan 0.000 0.476 56 V N 3.100 122.995 119.914 -0.032 0.000 2.572 56 V HA 0.253 4.373 4.120 0.000 0.000 0.291 56 V C -0.075 176.010 176.094 -0.016 0.000 1.039 56 V CA 0.075 62.360 62.300 -0.024 0.000 1.055 56 V CB 1.175 32.985 31.823 -0.021 0.000 0.969 56 V HN 0.712 nan 8.190 nan 0.000 0.482 57 E N 3.385 123.578 120.200 -0.013 0.000 2.502 57 E HA 0.393 4.743 4.350 0.000 0.000 0.261 57 E C -0.358 176.238 176.600 -0.006 0.000 0.974 57 E CA -0.565 55.831 56.400 -0.008 0.000 0.795 57 E CB 0.910 30.607 29.700 -0.006 0.000 1.385 57 E HN 0.730 nan 8.360 nan 0.000 0.400 58 E N 0.000 120.197 120.200 -0.006 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 58 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440