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 3e1b_1_R 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 0.000 177.582 177.584 -0.004 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 -0.278 120.118 120.400 -0.006 0.000 2.975 2 K HA -0.183 4.136 4.320 -0.000 0.000 0.257 2 K C 0.545 177.138 176.600 -0.011 0.000 1.005 2 K CA 1.635 57.916 56.287 -0.009 0.000 0.738 2 K CB -1.868 30.626 32.500 -0.009 0.000 1.236 2 K HN 0.733 nan 8.250 nan 0.000 0.483 3 T N -1.266 113.282 114.554 -0.009 0.000 3.084 3 T HA 0.266 4.616 4.350 -0.000 0.000 0.270 3 T C 1.325 176.019 174.700 -0.010 0.000 1.008 3 T CA 0.153 62.247 62.100 -0.010 0.000 0.900 3 T CB -0.058 68.807 68.868 -0.006 0.000 1.084 3 T HN 0.403 nan 8.240 nan 0.000 0.538 4 I N 0.688 121.251 120.570 -0.011 0.000 2.502 4 I HA 0.006 4.176 4.170 -0.000 0.000 0.258 4 I C 0.590 176.697 176.117 -0.016 0.000 1.172 4 I CA 1.234 62.526 61.300 -0.012 0.000 1.430 4 I CB 0.107 38.100 38.000 -0.012 0.000 1.086 4 I HN 0.082 nan 8.210 nan 0.000 0.440 5 K N 0.596 120.984 120.400 -0.020 0.000 2.546 5 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 5 K C -1.511 175.074 176.600 -0.025 0.000 0.937 5 K CA -0.761 55.511 56.287 -0.025 0.000 0.833 5 K CB 2.068 34.550 32.500 -0.031 0.000 1.378 5 K HN 0.121 nan 8.250 nan 0.000 0.432 6 I N -1.116 119.440 120.570 -0.024 0.000 2.722 6 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 6 I C -0.891 175.215 176.117 -0.017 0.000 1.267 6 I CA -0.636 60.652 61.300 -0.020 0.000 1.036 6 I CB 2.229 40.224 38.000 -0.009 0.000 1.281 6 I HN 0.496 nan 8.210 nan 0.000 0.423 7 T N 2.152 116.696 114.554 -0.018 0.000 2.838 7 T HA 0.413 4.762 4.350 -0.000 0.000 0.292 7 T C -0.919 173.783 174.700 0.004 0.000 1.113 7 T CA -0.413 61.684 62.100 -0.004 0.000 1.008 7 T CB 1.968 70.823 68.868 -0.022 0.000 1.259 7 T HN 0.688 nan 8.240 nan 0.000 0.520 8 Q N 0.703 120.516 119.800 0.023 0.000 2.396 8 Q HA 0.323 4.663 4.340 -0.000 0.000 0.221 8 Q C 0.805 176.811 176.000 0.009 0.000 1.025 8 Q CA -0.175 55.644 55.803 0.026 0.000 0.946 8 Q CB 0.949 29.715 28.738 0.047 0.000 1.224 8 Q HN 0.776 nan 8.270 nan 0.000 0.539 9 T N 0.849 115.410 114.554 0.013 0.000 2.824 9 T HA 0.089 4.439 4.350 -0.000 0.000 0.238 9 T C 0.294 175.008 174.700 0.024 0.000 1.067 9 T CA 0.559 62.665 62.100 0.009 0.000 1.286 9 T CB 0.176 69.054 68.868 0.016 0.000 0.980 9 T HN 0.336 nan 8.240 nan 0.000 0.414 10 R N 1.020 121.542 120.500 0.036 0.000 2.984 10 R HA 0.419 4.759 4.340 -0.000 0.000 0.252 10 R C -1.421 174.903 176.300 0.039 0.000 1.842 10 R CA -0.094 56.026 56.100 0.035 0.000 1.389 10 R CB 1.427 31.744 30.300 0.029 0.000 1.454 10 R HN 0.308 nan 8.270 nan 0.000 0.578 11 S N 1.072 116.801 115.700 0.049 0.000 2.557 11 S HA 0.875 5.345 4.470 -0.000 0.000 0.291 11 S C -1.226 173.412 174.600 0.064 0.000 1.116 11 S CA -0.367 57.867 58.200 0.056 0.000 0.992 11 S CB 1.773 65.028 63.200 0.093 0.000 1.028 11 S HN 0.561 nan 8.310 nan 0.000 0.484 12 A N 3.635 126.480 122.820 0.042 0.000 2.572 12 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 12 A C -0.268 177.331 177.584 0.025 0.000 1.072 12 A CA -0.828 51.235 52.037 0.044 0.000 0.691 12 A CB 0.397 19.413 19.000 0.027 0.000 1.291 12 A HN 1.541 nan 8.150 nan 0.000 0.404 13 I N 0.509 121.106 120.570 0.046 0.000 6.394 13 I HA -0.157 4.013 4.170 -0.000 0.000 0.126 13 I C 1.055 177.169 176.117 -0.004 0.000 1.475 13 I CA 1.208 62.527 61.300 0.031 0.000 2.490 13 I CB -1.628 36.379 38.000 0.011 0.000 2.800 13 I HN 2.043 nan 8.210 nan 0.000 0.287 14 G N 3.164 111.980 108.800 0.028 0.000 3.087 14 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.680 14 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.680 14 G C -0.241 174.358 174.900 -0.502 0.000 1.626 14 G CA 0.413 45.415 45.100 -0.163 0.000 1.157 14 G HN 0.964 nan 8.290 nan 0.000 0.599 15 R N -0.033 119.827 120.500 -1.066 0.000 3.174 15 R HA 0.476 4.816 4.340 -0.000 0.000 0.261 15 R C -0.241 175.823 176.300 -0.393 0.000 1.071 15 R CA -1.131 54.581 56.100 -0.646 0.000 0.936 15 R CB 0.237 30.233 30.300 -0.507 0.000 1.436 15 R HN 0.503 nan 8.270 nan 0.000 0.424 16 L N 3.223 124.364 121.223 -0.136 0.000 2.559 16 L HA 0.054 4.394 4.340 -0.000 0.000 0.274 16 L C -1.556 175.408 176.870 0.156 0.000 1.205 16 L CA -0.283 54.561 54.840 0.007 0.000 0.907 16 L CB 0.191 42.266 42.059 0.026 0.000 1.153 16 L HN 0.547 nan 8.230 nan 0.000 0.490 17 P HA -0.252 nan 4.420 nan 0.000 0.220 17 P C 1.462 178.870 177.300 0.181 0.000 1.155 17 P CA 1.736 64.959 63.100 0.206 0.000 0.880 17 P CB 0.049 31.805 31.700 0.093 0.000 0.790 18 K N -0.036 120.438 120.400 0.123 0.000 2.259 18 K HA -0.292 4.028 4.320 -0.000 0.000 0.206 18 K C 1.913 178.547 176.600 0.056 0.000 1.044 18 K CA 2.058 58.389 56.287 0.073 0.000 0.931 18 K CB -1.353 31.186 32.500 0.066 0.000 0.726 18 K HN 0.382 nan 8.250 nan 0.000 0.467 19 H N 1.076 120.155 119.070 0.015 0.000 2.524 19 H HA 0.056 4.612 4.556 -0.000 0.000 0.282 19 H C 1.693 177.029 175.328 0.013 0.000 1.016 19 H CA 1.328 57.386 56.048 0.017 0.000 1.270 19 H CB -0.033 29.739 29.762 0.017 0.000 1.394 19 H HN 0.383 nan 8.280 nan 0.000 0.568 20 K N 0.968 120.830 120.400 -0.898 0.000 2.057 20 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 20 K C 2.398 178.804 176.600 -0.323 0.000 1.050 20 K CA 1.050 56.877 56.287 -0.765 0.000 0.935 20 K CB -0.121 32.143 32.500 -0.393 0.000 0.715 20 K HN 0.269 nan 8.250 nan 0.000 0.439 21 A N 0.685 123.390 122.820 -0.192 0.000 2.015 21 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 21 A C 2.066 179.607 177.584 -0.072 0.000 1.163 21 A CA 2.029 54.005 52.037 -0.101 0.000 0.646 21 A CB -0.921 18.040 19.000 -0.065 0.000 0.806 21 A HN 0.629 nan 8.150 nan 0.000 0.448 22 T N -1.400 113.112 114.554 -0.071 0.000 2.737 22 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 22 T C 1.869 176.553 174.700 -0.027 0.000 1.038 22 T CA 1.259 63.341 62.100 -0.031 0.000 1.144 22 T CB -0.554 68.308 68.868 -0.010 0.000 0.866 22 T HN 0.280 nan 8.240 nan 0.000 0.434 23 L N -0.166 121.026 121.223 -0.051 0.000 2.017 23 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 23 L C 2.615 179.460 176.870 -0.041 0.000 1.073 23 L CA 1.408 56.230 54.840 -0.030 0.000 0.745 23 L CB -0.340 41.713 42.059 -0.010 0.000 0.894 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 L N -1.686 119.502 121.223 -0.059 0.000 2.488 24 L HA 0.187 4.527 4.340 -0.000 0.000 0.186 24 L C 2.339 179.185 176.870 -0.039 0.000 1.124 24 L CA 0.899 55.711 54.840 -0.047 0.000 0.838 24 L CB -0.380 41.646 42.059 -0.055 0.000 1.107 24 L HN 0.131 nan 8.230 nan 0.000 0.494 25 G N 0.085 108.858 108.800 -0.045 0.000 2.479 25 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 25 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 25 G C 1.248 176.136 174.900 -0.020 0.000 1.115 25 G CA 1.092 46.172 45.100 -0.032 0.000 0.757 25 G HN 0.388 nan 8.290 nan 0.000 0.560 26 L N -1.889 119.325 121.223 -0.015 0.000 3.128 26 L HA 0.333 4.673 4.340 -0.000 0.000 0.277 26 L C 1.741 178.621 176.870 0.016 0.000 1.171 26 L CA 0.366 55.207 54.840 0.002 0.000 1.008 26 L CB 0.654 42.717 42.059 0.006 0.000 1.442 26 L HN 0.275 nan 8.230 nan 0.000 0.584 27 G N 1.196 109.997 108.800 0.000 0.000 2.132 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 27 G C 0.038 174.944 174.900 0.009 0.000 0.989 27 G CA -0.243 44.846 45.100 -0.018 0.000 0.676 27 G HN 0.109 nan 8.290 nan 0.000 0.522 28 L N 1.434 122.700 121.223 0.071 0.000 2.436 28 L HA 0.377 4.717 4.340 -0.000 0.000 0.244 28 L C 1.449 178.362 176.870 0.072 0.000 1.396 28 L CA -0.035 54.895 54.840 0.149 0.000 1.217 28 L CB -0.578 41.537 42.059 0.094 0.000 1.420 28 L HN 0.313 nan 8.230 nan 0.000 0.434 29 R N 1.779 122.244 120.500 -0.058 0.000 2.862 29 R HA 0.012 4.352 4.340 -0.000 0.000 0.267 29 R C 1.353 177.652 176.300 -0.001 0.000 0.995 29 R CA 1.014 57.038 56.100 -0.127 0.000 1.140 29 R CB 0.302 30.338 30.300 -0.439 0.000 1.031 29 R HN 0.685 nan 8.270 nan 0.000 0.459 30 R N 0.231 120.724 120.500 -0.011 0.000 3.773 30 R HA -0.362 3.978 4.340 -0.000 0.000 0.455 30 R C 0.879 177.201 176.300 0.037 0.000 0.245 30 R CA 2.396 58.507 56.100 0.017 0.000 1.424 30 R CB -1.681 28.629 30.300 0.016 0.000 0.912 30 R HN 0.614 nan 8.270 nan 0.000 0.591 31 I N -1.672 118.925 120.570 0.045 0.000 4.154 31 I HA 0.584 4.754 4.170 -0.000 0.000 0.334 31 I C 0.899 177.046 176.117 0.049 0.000 1.371 31 I CA 0.445 61.771 61.300 0.044 0.000 1.110 31 I CB 1.498 39.517 38.000 0.033 0.000 1.085 31 I HN 0.828 nan 8.210 nan 0.000 0.398 32 G N 0.659 109.500 108.800 0.068 0.000 4.504 32 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.229 32 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.229 32 G C -0.873 174.076 174.900 0.081 0.000 3.132 32 G CA -0.556 44.578 45.100 0.057 0.000 0.731 32 G HN 0.382 nan 8.290 nan 0.000 0.253 33 H N 1.300 120.371 119.070 0.001 0.000 2.911 33 H HA 0.456 5.012 4.556 -0.000 0.000 0.273 33 H C -0.084 175.242 175.328 -0.005 0.000 1.157 33 H CA 0.262 56.309 56.048 -0.001 0.000 1.402 33 H CB 0.889 30.652 29.762 0.001 0.000 1.463 33 H HN 0.102 nan 8.280 nan 0.000 0.475 34 T N 3.976 118.405 114.554 -0.208 0.000 2.932 34 T HA 0.165 4.515 4.350 -0.000 0.000 0.312 34 T C -0.256 174.307 174.700 -0.229 0.000 1.071 34 T CA -0.386 61.617 62.100 -0.162 0.000 1.128 34 T CB 0.159 68.947 68.868 -0.133 0.000 0.984 34 T HN 0.381 nan 8.240 nan 0.000 0.549 35 V N 5.990 125.859 119.914 -0.075 0.000 2.448 35 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 35 V C 0.237 176.311 176.094 -0.033 0.000 1.025 35 V CA -0.889 61.390 62.300 -0.035 0.000 0.859 35 V CB 1.583 33.429 31.823 0.039 0.000 0.988 35 V HN 0.976 nan 8.190 nan 0.000 0.431 36 E N 6.512 126.691 120.200 -0.035 0.000 2.343 36 E HA 0.638 4.988 4.350 -0.000 0.000 0.269 36 E C -0.812 175.781 176.600 -0.012 0.000 1.047 36 E CA -0.789 55.596 56.400 -0.025 0.000 0.874 36 E CB 1.491 31.174 29.700 -0.028 0.000 1.033 36 E HN 0.470 nan 8.360 nan 0.000 0.409 37 R N 1.898 122.392 120.500 -0.010 0.000 2.831 37 R HA 0.294 4.634 4.340 -0.000 0.000 0.266 37 R C -0.437 175.859 176.300 -0.006 0.000 1.051 37 R CA -0.915 55.181 56.100 -0.006 0.000 0.943 37 R CB 0.881 31.179 30.300 -0.004 0.000 1.228 37 R HN 0.693 nan 8.270 nan 0.000 0.467 38 E N 0.597 120.795 120.200 -0.004 0.000 2.408 38 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 38 E C -0.116 176.481 176.600 -0.005 0.000 1.110 38 E CA 0.111 56.508 56.400 -0.004 0.000 0.929 38 E CB 0.469 30.167 29.700 -0.003 0.000 0.971 38 E HN 0.380 nan 8.360 nan 0.000 0.438 39 D N 0.668 121.065 120.400 -0.005 0.000 2.348 39 D HA -0.039 4.601 4.640 -0.000 0.000 0.248 39 D C -0.534 175.764 176.300 -0.003 0.000 1.142 39 D CA 0.242 54.239 54.000 -0.005 0.000 0.904 39 D CB -0.310 40.487 40.800 -0.005 0.000 0.901 39 D HN 0.196 nan 8.370 nan 0.000 0.523 40 T N 2.391 116.943 114.554 -0.002 0.000 2.666 40 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 40 T C -1.241 173.458 174.700 -0.001 0.000 1.009 40 T CA -0.799 61.300 62.100 -0.002 0.000 1.238 40 T CB 0.975 69.842 68.868 -0.001 0.000 0.969 40 T HN 0.256 nan 8.240 nan 0.000 0.515 41 P HA -0.023 nan 4.420 nan 0.000 0.221 41 P C 1.491 178.791 177.300 -0.000 0.000 1.150 41 P CA 0.543 63.642 63.100 -0.000 0.000 0.800 41 P CB 0.061 31.761 31.700 0.000 0.000 0.787 42 A N 0.379 123.199 122.820 -0.000 0.000 2.139 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 42 A C 2.178 179.762 177.584 -0.001 0.000 1.159 42 A CA 1.048 53.085 52.037 -0.000 0.000 0.662 42 A CB -1.683 17.317 19.000 -0.001 0.000 0.796 42 A HN 0.255 nan 8.150 nan 0.000 0.463 43 I N 0.186 120.756 120.570 -0.001 0.000 2.614 43 I HA -0.303 3.866 4.170 -0.000 0.000 0.258 43 I C 2.561 178.677 176.117 -0.001 0.000 1.189 43 I CA 1.327 62.626 61.300 -0.002 0.000 1.462 43 I CB -0.216 37.783 38.000 -0.001 0.000 1.092 43 I HN 0.570 nan 8.210 nan 0.000 0.442 44 R N 0.634 121.134 120.500 0.001 0.000 2.189 44 R HA -0.250 4.090 4.340 -0.000 0.000 0.252 44 R C 2.154 178.457 176.300 0.004 0.000 1.134 44 R CA 1.992 58.093 56.100 0.003 0.000 0.954 44 R CB -2.150 28.152 30.300 0.004 0.000 0.890 44 R HN 0.381 nan 8.270 nan 0.000 0.443 45 G N 1.343 110.145 108.800 0.003 0.000 2.469 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 45 G C 1.602 176.503 174.900 0.001 0.000 1.150 45 G CA 1.313 46.415 45.100 0.003 0.000 0.763 45 G HN 0.340 nan 8.290 nan 0.000 0.561 46 M N 0.245 119.843 119.600 -0.003 0.000 2.358 46 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 46 M C 2.174 178.472 176.300 -0.004 0.000 1.064 46 M CA 0.732 56.027 55.300 -0.009 0.000 1.093 46 M CB -0.327 32.266 32.600 -0.012 0.000 1.401 46 M HN 0.152 nan 8.290 nan 0.000 0.440 47 I N 0.090 120.661 120.570 0.002 0.000 2.277 47 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 47 I C 2.142 178.270 176.117 0.018 0.000 1.094 47 I CA 1.257 62.562 61.300 0.008 0.000 1.393 47 I CB -1.950 36.054 38.000 0.006 0.000 1.078 47 I HN 0.307 nan 8.210 nan 0.000 0.417 48 N N 1.916 120.626 118.700 0.017 0.000 2.104 48 N HA -0.155 4.584 4.740 -0.000 0.000 0.190 48 N C 1.841 177.369 175.510 0.029 0.000 1.024 48 N CA 1.830 54.894 53.050 0.024 0.000 0.853 48 N CB -0.163 38.334 38.487 0.018 0.000 1.008 48 N HN 0.324 nan 8.380 nan 0.000 0.424 49 A N -0.436 122.397 122.820 0.022 0.000 2.054 49 A HA -0.164 4.156 4.320 -0.000 0.000 0.223 49 A C 1.877 179.485 177.584 0.041 0.000 1.169 49 A CA 2.535 54.587 52.037 0.025 0.000 0.655 49 A CB -0.446 18.560 19.000 0.011 0.000 0.812 49 A HN 0.324 nan 8.150 nan 0.000 0.462 50 V N -3.803 116.141 119.914 0.049 0.000 3.426 50 V HA 0.049 4.169 4.120 -0.000 0.000 0.279 50 V C 1.801 177.949 176.094 0.090 0.000 1.544 50 V CA 0.851 63.194 62.300 0.071 0.000 1.017 50 V CB -0.819 31.048 31.823 0.074 0.000 0.821 50 V HN 0.837 nan 8.190 nan 0.000 0.432 51 S N 2.556 118.302 115.700 0.076 0.000 2.360 51 S HA -0.523 3.947 4.470 -0.000 0.000 0.441 51 S C 1.527 176.194 174.600 0.111 0.000 1.096 51 S CA 2.545 60.794 58.200 0.082 0.000 2.457 51 S CB -1.825 61.428 63.200 0.088 0.000 1.862 51 S HN 0.853 nan 8.310 nan 0.000 0.512 52 F N 1.876 121.833 119.950 0.012 0.000 2.333 52 F HA 0.230 4.757 4.527 -0.000 0.000 0.300 52 F C 2.511 178.320 175.800 0.013 0.000 1.083 52 F CA 1.618 59.624 58.000 0.011 0.000 1.395 52 F CB -0.247 38.759 39.000 0.009 0.000 1.056 52 F HN 0.359 nan 8.300 nan 0.000 0.529 53 M N 0.163 119.875 119.600 0.187 0.000 2.659 53 M HA 0.091 4.571 4.480 -0.000 0.000 0.243 53 M C -0.650 175.665 176.300 0.025 0.000 1.111 53 M CA 0.462 55.823 55.300 0.102 0.000 1.070 53 M CB -0.092 32.585 32.600 0.129 0.000 1.525 53 M HN -0.202 nan 8.290 nan 0.000 0.517 54 V N 2.885 122.795 119.914 -0.006 0.000 2.304 54 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 54 V C -0.141 175.908 176.094 -0.074 0.000 1.018 54 V CA -0.873 61.413 62.300 -0.024 0.000 0.814 54 V CB 1.029 32.849 31.823 -0.005 0.000 1.021 54 V HN 0.267 nan 8.190 nan 0.000 0.440 55 K N 3.115 123.461 120.400 -0.090 0.000 2.090 55 K HA 0.642 4.962 4.320 -0.000 0.000 0.250 55 K C 0.345 176.902 176.600 -0.072 0.000 1.004 55 K CA -0.617 55.603 56.287 -0.112 0.000 0.919 55 K CB 2.215 34.634 32.500 -0.134 0.000 1.045 55 K HN 0.203 nan 8.250 nan 0.000 0.471 56 V N 0.218 120.088 119.914 -0.073 0.000 3.212 56 V HA -0.052 4.067 4.120 -0.000 0.000 0.244 56 V C 0.168 176.233 176.094 -0.049 0.000 1.151 56 V CA 0.878 63.146 62.300 -0.053 0.000 1.119 56 V CB -0.690 31.105 31.823 -0.048 0.000 0.838 56 V HN 1.000 nan 8.190 nan 0.000 0.470 57 E N 0.448 120.616 120.200 -0.053 0.000 3.916 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.331 57 E C 0.616 177.194 176.600 -0.037 0.000 0.729 57 E CA 1.348 57.721 56.400 -0.045 0.000 1.222 57 E CB -1.509 28.166 29.700 -0.043 0.000 1.633 57 E HN 0.882 nan 8.360 nan 0.000 0.437 58 E N 0.000 120.179 120.200 -0.035 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 58 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440