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 2zw1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDTYKLILNG KTLKGETTTE AVDAATAEKV FKHYANEHGV HGHWTYDPET DATA SEQUENCE KTFTVTE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.341 176.300 0.068 0.000 1.140 0 M CA 0.000 55.344 55.300 0.074 0.000 0.988 0 M CB 0.000 32.633 32.600 0.055 0.000 1.302 1 D N 0.094 120.555 120.400 0.101 0.000 2.599 1 D HA 0.475 4.920 4.640 -0.326 0.000 0.252 1 D C -1.373 174.913 176.300 -0.022 0.000 1.232 1 D CA -0.396 53.590 54.000 -0.023 0.000 0.819 1 D CB 2.290 42.984 40.800 -0.176 0.000 1.401 1 D HN 0.592 nan 8.370 nan 0.000 0.429 2 T N 1.203 115.684 114.554 -0.122 0.000 2.771 2 T HA 0.411 4.566 4.350 -0.326 0.000 0.291 2 T C -0.567 174.004 174.700 -0.215 0.000 0.954 2 T CA -0.162 61.911 62.100 -0.045 0.000 1.045 2 T CB 0.126 68.990 68.868 -0.006 0.000 0.917 2 T HN 0.118 nan 8.240 nan 0.000 0.484 3 Y N 1.420 121.856 120.300 0.227 0.000 2.446 3 Y HA 0.582 4.936 4.550 -0.327 0.000 0.338 3 Y C 0.458 176.644 175.900 0.478 0.000 1.055 3 Y CA -1.082 57.258 58.100 0.399 0.000 1.101 3 Y CB 1.664 40.431 38.460 0.512 0.000 1.221 3 Y HN 0.435 nan 8.280 nan 0.000 0.460 4 K N 2.085 122.811 120.400 0.544 0.000 2.259 4 K HA 0.686 4.810 4.320 -0.326 0.000 0.249 4 K C -2.013 174.602 176.600 0.026 0.000 0.942 4 K CA -0.948 55.481 56.287 0.238 0.000 0.816 4 K CB 1.562 34.125 32.500 0.105 0.000 1.155 4 K HN 0.614 nan 8.250 nan 0.000 0.428 5 L N 5.242 126.159 121.223 -0.509 0.000 2.356 5 L HA 0.514 4.658 4.340 -0.326 0.000 0.277 5 L C -1.378 175.304 176.870 -0.312 0.000 0.996 5 L CA -0.333 54.136 54.840 -0.619 0.000 0.822 5 L CB 1.359 42.595 42.059 -1.372 0.000 1.256 5 L HN 0.603 nan 8.230 nan 0.000 0.413 6 I N 5.908 126.371 120.570 -0.177 0.000 2.336 6 I HA 0.293 4.268 4.170 -0.326 0.000 0.292 6 I C -0.877 175.140 176.117 -0.166 0.000 0.991 6 I CA -0.522 60.695 61.300 -0.138 0.000 1.227 6 I CB 1.321 39.267 38.000 -0.089 0.000 1.366 6 I HN 0.457 nan 8.210 nan 0.000 0.466 7 L N 6.804 127.944 121.223 -0.138 0.000 2.262 7 L HA 0.320 4.465 4.340 -0.326 0.000 0.288 7 L C 0.360 177.168 176.870 -0.103 0.000 1.035 7 L CA 0.101 54.861 54.840 -0.134 0.000 0.820 7 L CB 0.413 42.426 42.059 -0.076 0.000 1.204 7 L HN 0.529 nan 8.230 nan 0.000 0.424 8 N N 2.611 121.242 118.700 -0.116 0.000 2.955 8 N HA 0.427 4.972 4.740 -0.326 0.000 0.242 8 N C -0.133 175.340 175.510 -0.061 0.000 1.123 8 N CA -0.267 52.737 53.050 -0.077 0.000 0.949 8 N CB 0.604 39.047 38.487 -0.074 0.000 1.214 8 N HN 0.772 nan 8.380 nan 0.000 0.504 9 G N 1.199 109.973 108.800 -0.043 0.000 2.509 9 G HA2 0.168 3.932 3.960 -0.326 0.000 0.328 9 G HA3 0.168 3.932 3.960 -0.326 0.000 0.328 9 G C 0.730 175.625 174.900 -0.009 0.000 1.194 9 G CA -0.413 44.673 45.100 -0.023 0.000 0.967 9 G HN 0.346 nan 8.290 nan 0.000 0.488 10 K N -0.641 119.759 120.400 0.001 0.000 2.288 10 K HA -0.053 4.072 4.320 -0.326 0.000 0.201 10 K C 2.159 178.760 176.600 0.003 0.000 1.048 10 K CA 1.794 58.084 56.287 0.004 0.000 0.956 10 K CB 0.101 32.607 32.500 0.010 0.000 0.746 10 K HN 0.663 nan 8.250 nan 0.000 0.461 11 T N -2.998 111.558 114.554 0.004 0.000 2.966 11 T HA 0.170 4.324 4.350 -0.326 0.000 0.254 11 T C 0.358 175.060 174.700 0.003 0.000 0.961 11 T CA -0.450 61.652 62.100 0.004 0.000 0.915 11 T CB 0.116 68.988 68.868 0.007 0.000 1.186 11 T HN -0.043 nan 8.240 nan 0.000 0.505 12 L N 2.428 123.652 121.223 0.002 0.000 2.296 12 L HA 0.688 4.833 4.340 -0.326 0.000 0.286 12 L C -1.300 175.560 176.870 -0.016 0.000 1.023 12 L CA -0.638 54.201 54.840 -0.002 0.000 0.812 12 L CB 1.298 43.361 42.059 0.007 0.000 1.223 12 L HN -0.143 nan 8.230 nan 0.000 0.421 13 K N 4.589 124.977 120.400 -0.019 0.000 2.293 13 K HA 0.815 4.940 4.320 -0.326 0.000 0.267 13 K C -0.144 176.436 176.600 -0.034 0.000 1.010 13 K CA -0.376 55.894 56.287 -0.030 0.000 0.875 13 K CB 1.443 33.928 32.500 -0.026 0.000 1.106 13 K HN 0.851 nan 8.250 nan 0.000 0.450 14 G N 1.524 110.296 108.800 -0.047 0.000 2.682 14 G HA2 0.603 4.367 3.960 -0.326 0.000 0.290 14 G HA3 0.603 4.367 3.960 -0.326 0.000 0.290 14 G C -1.400 173.459 174.900 -0.068 0.000 1.425 14 G CA -0.568 44.502 45.100 -0.050 0.000 0.807 14 G HN 0.380 nan 8.290 nan 0.000 0.482 15 E N -0.955 119.204 120.200 -0.069 0.000 2.367 15 E HA 0.669 4.823 4.350 -0.326 0.000 0.273 15 E C -1.162 175.362 176.600 -0.126 0.000 0.903 15 E CA -0.724 55.614 56.400 -0.104 0.000 0.764 15 E CB 2.867 32.523 29.700 -0.073 0.000 1.252 15 E HN 0.456 nan 8.360 nan 0.000 0.446 16 T N 0.174 114.594 114.554 -0.223 0.000 2.787 16 T HA 0.624 4.779 4.350 -0.326 0.000 0.297 16 T C -1.422 173.201 174.700 -0.129 0.000 1.221 16 T CA -0.385 61.583 62.100 -0.220 0.000 1.006 16 T CB 1.765 70.328 68.868 -0.509 0.000 1.328 16 T HN 0.607 nan 8.240 nan 0.000 0.509 17 T N -0.991 113.575 114.554 0.020 0.000 2.883 17 T HA 0.784 4.938 4.350 -0.326 0.000 0.296 17 T C -0.773 174.085 174.700 0.264 0.000 1.117 17 T CA -0.726 61.496 62.100 0.205 0.000 1.006 17 T CB 1.792 70.740 68.868 0.134 0.000 1.191 17 T HN 0.684 nan 8.240 nan 0.000 0.508 18 T N 0.180 114.927 114.554 0.322 0.000 2.923 18 T HA 0.437 4.592 4.350 -0.326 0.000 0.311 18 T C -1.593 173.210 174.700 0.171 0.000 1.183 18 T CA -0.602 61.583 62.100 0.141 0.000 1.020 18 T CB 1.781 70.610 68.868 -0.064 0.000 1.165 18 T HN 0.730 nan 8.240 nan 0.000 0.482 19 E N 1.419 121.686 120.200 0.111 0.000 2.227 19 E HA 0.644 4.798 4.350 -0.326 0.000 0.282 19 E C -0.601 176.066 176.600 0.112 0.000 1.015 19 E CA -0.704 55.775 56.400 0.132 0.000 0.823 19 E CB 1.569 31.317 29.700 0.079 0.000 1.081 19 E HN 0.693 nan 8.360 nan 0.000 0.396 20 A N 1.611 124.552 122.820 0.202 0.000 2.587 20 A HA 0.348 4.473 4.320 -0.326 0.000 0.293 20 A C 0.625 178.294 177.584 0.141 0.000 1.087 20 A CA -0.674 51.406 52.037 0.072 0.000 0.692 20 A CB 0.808 19.723 19.000 -0.142 0.000 1.291 20 A HN 0.466 nan 8.150 nan 0.000 0.407 21 V N -1.523 118.414 119.914 0.038 0.000 2.515 21 V HA 0.166 4.090 4.120 -0.326 0.000 0.250 21 V C 0.366 176.506 176.094 0.077 0.000 1.058 21 V CA 2.238 64.569 62.300 0.052 0.000 1.064 21 V CB -1.309 30.518 31.823 0.006 0.000 0.675 21 V HN 1.033 nan 8.190 nan 0.000 0.461 22 D N -2.735 117.661 120.400 -0.007 0.000 2.677 22 D HA 0.653 5.098 4.640 -0.326 0.000 0.298 22 D C 0.652 176.766 176.300 -0.309 0.000 1.250 22 D CA -0.064 53.928 54.000 -0.013 0.000 0.888 22 D CB 1.080 41.869 40.800 -0.018 0.000 1.397 22 D HN 0.148 nan 8.370 nan 0.000 0.461 23 A N 0.007 122.692 122.820 -0.225 0.000 1.898 23 A HA 0.214 4.339 4.320 -0.326 0.000 0.216 23 A C 2.088 179.479 177.584 -0.322 0.000 1.181 23 A CA 2.330 54.126 52.037 -0.402 0.000 0.620 23 A CB -1.275 17.596 19.000 -0.215 0.000 0.819 23 A HN 0.753 nan 8.150 nan 0.000 0.442 24 A N -1.108 121.580 122.820 -0.220 0.000 1.969 24 A HA -0.023 4.102 4.320 -0.326 0.000 0.218 24 A C 2.245 179.665 177.584 -0.274 0.000 1.169 24 A CA 2.108 54.023 52.037 -0.202 0.000 0.635 24 A CB -1.005 17.916 19.000 -0.132 0.000 0.810 24 A HN 0.420 nan 8.150 nan 0.000 0.445 25 T N 0.190 114.569 114.554 -0.291 0.000 2.737 25 T HA 0.031 4.185 4.350 -0.326 0.000 0.265 25 T C 2.288 176.725 174.700 -0.438 0.000 1.038 25 T CA 1.437 63.359 62.100 -0.297 0.000 1.144 25 T CB -0.422 68.310 68.868 -0.227 0.000 0.866 25 T HN 0.573 nan 8.240 nan 0.000 0.434 26 A N 1.446 123.896 122.820 -0.617 0.000 1.908 26 A HA -0.175 3.950 4.320 -0.326 0.000 0.218 26 A C 2.194 179.170 177.584 -1.013 0.000 1.181 26 A CA 2.033 53.541 52.037 -0.882 0.000 0.627 26 A CB -0.720 17.682 19.000 -0.998 0.000 0.818 26 A HN 0.617 nan 8.150 nan 0.000 0.445 27 E N -0.018 119.658 120.200 -0.873 0.000 2.070 27 E HA -0.269 3.886 4.350 -0.326 0.000 0.197 27 E C 1.981 178.241 176.600 -0.567 0.000 1.004 27 E CA 1.776 57.637 56.400 -0.899 0.000 0.805 27 E CB -0.125 29.234 29.700 -0.569 0.000 0.744 27 E HN 0.656 nan 8.360 nan 0.000 0.451 28 K N -0.119 120.027 120.400 -0.423 0.000 2.057 28 K HA -0.117 4.007 4.320 -0.326 0.000 0.207 28 K C 2.200 178.678 176.600 -0.204 0.000 1.049 28 K CA 1.341 57.461 56.287 -0.279 0.000 0.931 28 K CB -0.050 32.318 32.500 -0.221 0.000 0.714 28 K HN 0.046 nan 8.250 nan 0.000 0.440 29 V N 1.056 120.799 119.914 -0.285 0.000 2.287 29 V HA -0.246 3.678 4.120 -0.326 0.000 0.248 29 V C 2.085 178.197 176.094 0.030 0.000 1.053 29 V CA 1.767 63.955 62.300 -0.186 0.000 1.027 29 V CB -0.552 31.043 31.823 -0.380 0.000 0.646 29 V HN 0.146 nan 8.190 nan 0.000 0.447 30 F N 0.527 120.421 119.950 -0.093 0.000 2.234 30 F HA -0.071 4.256 4.527 -0.333 0.000 0.299 30 F C 2.301 178.221 175.800 0.201 0.000 1.087 30 F CA 0.945 58.973 58.000 0.047 0.000 1.340 30 F CB -0.910 38.056 39.000 -0.056 0.000 1.031 30 F HN 0.117 nan 8.300 nan 0.000 0.500 31 K N -0.909 119.545 120.400 0.090 0.000 2.057 31 K HA -0.227 3.897 4.320 -0.326 0.000 0.207 31 K C 2.014 178.730 176.600 0.192 0.000 1.049 31 K CA 1.643 57.917 56.287 -0.022 0.000 0.931 31 K CB -0.364 31.926 32.500 -0.350 0.000 0.714 31 K HN 0.255 nan 8.250 nan 0.000 0.440 32 H N -0.536 118.601 119.070 0.112 0.000 2.363 32 H HA -0.144 4.233 4.556 -0.299 0.000 0.301 32 H C 1.891 177.347 175.328 0.213 0.000 1.074 32 H CA 1.690 57.812 56.048 0.123 0.000 1.354 32 H CB -0.260 29.547 29.762 0.073 0.000 1.397 32 H HN 0.223 nan 8.280 nan 0.000 0.516 33 Y N 0.569 120.976 120.300 0.179 0.000 2.114 33 Y HA -0.296 4.109 4.550 -0.241 0.000 0.282 33 Y C 2.641 178.666 175.900 0.208 0.000 1.165 33 Y CA 2.163 60.391 58.100 0.214 0.000 1.148 33 Y CB -0.803 37.858 38.460 0.335 0.000 0.972 33 Y HN 0.346 nan 8.280 nan 0.000 0.504 34 A N 0.198 123.263 122.820 0.408 0.000 1.908 34 A HA -0.277 3.847 4.320 -0.326 0.000 0.218 34 A C 2.261 179.927 177.584 0.136 0.000 1.181 34 A CA 1.930 54.141 52.037 0.289 0.000 0.627 34 A CB -1.205 18.023 19.000 0.379 0.000 0.818 34 A HN 0.716 nan 8.150 nan 0.000 0.445 35 N N -0.534 118.217 118.700 0.083 0.000 2.120 35 N HA -0.193 4.351 4.740 -0.326 0.000 0.188 35 N C 1.719 177.146 175.510 -0.138 0.000 1.024 35 N CA 1.485 54.535 53.050 0.000 0.000 0.852 35 N CB -0.186 38.298 38.487 -0.006 0.000 1.003 35 N HN 0.626 nan 8.380 nan 0.000 0.424 36 E N -0.490 119.519 120.200 -0.318 0.000 2.130 36 E HA -0.186 3.968 4.350 -0.326 0.000 0.196 36 E C 0.907 177.220 176.600 -0.479 0.000 0.998 36 E CA 0.970 57.108 56.400 -0.436 0.000 0.806 36 E CB -0.097 29.263 29.700 -0.566 0.000 0.738 36 E HN 0.547 nan 8.360 nan 0.000 0.459 37 H N -0.994 117.934 119.070 -0.237 0.000 2.517 37 H HA 0.140 4.643 4.556 -0.088 0.000 0.282 37 H C 0.940 176.221 175.328 -0.079 0.000 1.023 37 H CA 0.633 56.578 56.048 -0.172 0.000 1.169 37 H CB 0.714 30.343 29.762 -0.222 0.000 1.454 37 H HN 0.269 nan 8.280 nan 0.000 0.556 38 G N 1.530 110.333 108.800 0.004 0.000 2.305 38 G HA2 -0.271 3.493 3.960 -0.326 0.000 0.287 38 G HA3 -0.271 3.493 3.960 -0.326 0.000 0.287 38 G C 0.047 174.985 174.900 0.063 0.000 1.036 38 G CA 0.499 45.616 45.100 0.028 0.000 0.887 38 G HN 0.231 nan 8.290 nan 0.000 0.505 39 V N 0.256 120.218 119.914 0.081 0.000 2.357 39 V HA 0.619 4.543 4.120 -0.326 0.000 0.284 39 V C -0.013 176.135 176.094 0.091 0.000 1.018 39 V CA -0.697 61.639 62.300 0.059 0.000 0.841 39 V CB 1.699 33.526 31.823 0.007 0.000 0.991 39 V HN 0.533 nan 8.190 nan 0.000 0.437 40 H N 2.996 122.070 119.070 0.007 0.000 2.689 40 H HA 0.786 5.142 4.556 -0.334 0.000 0.346 40 H C 0.104 175.423 175.328 -0.015 0.000 1.037 40 H CA 0.643 56.714 56.048 0.039 0.000 1.234 40 H CB 1.782 31.568 29.762 0.041 0.000 1.572 40 H HN 0.863 nan 8.280 nan 0.000 0.524 41 G N 2.755 111.364 108.800 -0.318 0.000 2.552 41 G HA2 0.010 3.775 3.960 -0.326 0.000 0.137 41 G HA3 0.010 3.775 3.960 -0.326 0.000 0.137 41 G C -1.396 173.358 174.900 -0.244 0.000 1.135 41 G CA -0.846 44.120 45.100 -0.224 0.000 1.047 41 G HN 0.592 nan 8.290 nan 0.000 0.501 42 H N -0.309 118.701 119.070 -0.100 0.000 2.527 42 H HA 0.427 4.788 4.556 -0.325 0.000 0.321 42 H C -0.965 174.310 175.328 -0.090 0.000 1.087 42 H CA 0.064 56.113 56.048 0.001 0.000 1.337 42 H CB 1.132 30.898 29.762 0.007 0.000 1.440 42 H HN 0.351 nan 8.280 nan 0.000 0.490 43 W N 1.767 123.155 121.300 0.147 0.000 2.520 43 W HA 0.330 4.787 4.660 -0.339 0.000 0.323 43 W C 0.208 176.828 176.519 0.168 0.000 1.062 43 W CA -0.361 57.076 57.345 0.154 0.000 1.215 43 W CB 1.615 31.164 29.460 0.148 0.000 1.340 43 W HN 0.511 nan 8.180 nan 0.000 0.516 44 T N -0.306 114.475 114.554 0.379 0.000 2.896 44 T HA 0.630 4.784 4.350 -0.326 0.000 0.297 44 T C -1.910 172.985 174.700 0.325 0.000 1.108 44 T CA -0.770 61.498 62.100 0.280 0.000 1.004 44 T CB 2.174 71.118 68.868 0.127 0.000 1.159 44 T HN 0.310 nan 8.240 nan 0.000 0.499 45 Y N 0.738 121.052 120.300 0.023 0.000 2.421 45 Y HA 0.615 4.968 4.550 -0.327 0.000 0.339 45 Y C -1.679 174.128 175.900 -0.156 0.000 0.996 45 Y CA -1.342 56.624 58.100 -0.222 0.000 1.046 45 Y CB 2.215 40.436 38.460 -0.398 0.000 1.226 45 Y HN 0.943 nan 8.280 nan 0.000 0.445 46 D N 7.867 127.761 120.400 -0.844 0.000 2.461 46 D HA 0.434 4.878 4.640 -0.326 0.000 0.240 46 D C -2.153 173.566 176.300 -0.968 0.000 1.094 46 D CA -2.361 51.234 54.000 -0.674 0.000 0.868 46 D CB 1.949 42.547 40.800 -0.337 0.000 1.062 46 D HN 0.266 nan 8.370 nan 0.000 0.530 47 P HA -0.131 nan 4.420 nan 0.000 0.220 47 P C 1.062 178.215 177.300 -0.245 0.000 1.148 47 P CA 0.655 63.459 63.100 -0.493 0.000 0.803 47 P CB 0.367 31.978 31.700 -0.148 0.000 0.782 48 E N -0.568 119.507 120.200 -0.208 0.000 2.160 48 E HA -0.109 4.046 4.350 -0.326 0.000 0.195 48 E C 1.437 177.965 176.600 -0.120 0.000 0.991 48 E CA 1.819 58.141 56.400 -0.129 0.000 0.810 48 E CB -0.847 28.790 29.700 -0.104 0.000 0.742 48 E HN 0.392 nan 8.360 nan 0.000 0.466 49 T N -2.603 111.860 114.554 -0.151 0.000 3.132 49 T HA 0.230 4.385 4.350 -0.326 0.000 0.274 49 T C 0.265 174.905 174.700 -0.099 0.000 1.011 49 T CA -0.456 61.579 62.100 -0.108 0.000 0.899 49 T CB 0.061 68.876 68.868 -0.089 0.000 1.089 49 T HN -0.027 nan 8.240 nan 0.000 0.543 50 K N 1.558 121.874 120.400 -0.140 0.000 3.311 50 K HA -0.135 3.989 4.320 -0.326 0.000 0.270 50 K C -0.807 175.920 176.600 0.211 0.000 0.927 50 K CA 0.578 56.879 56.287 0.024 0.000 0.706 50 K CB -2.023 30.387 32.500 -0.150 0.000 1.418 50 K HN 0.474 nan 8.250 nan 0.000 0.459 51 T N 0.890 115.443 114.554 -0.001 0.000 2.809 51 T HA 0.508 4.663 4.350 -0.326 0.000 0.284 51 T C -0.338 174.426 174.700 0.106 0.000 0.992 51 T CA -0.575 61.594 62.100 0.115 0.000 0.957 51 T CB 0.502 69.372 68.868 0.004 0.000 0.942 51 T HN 0.086 nan 8.240 nan 0.000 0.439 52 F N 1.903 122.072 119.950 0.366 0.000 2.385 52 F HA 0.532 4.866 4.527 -0.321 0.000 0.336 52 F C 1.147 177.000 175.800 0.089 0.000 1.100 52 F CA -0.485 57.738 58.000 0.372 0.000 1.116 52 F CB 1.454 40.764 39.000 0.517 0.000 1.166 52 F HN 0.339 nan 8.300 nan 0.000 0.511 53 T N 2.724 117.402 114.554 0.206 0.000 2.861 53 T HA 0.493 4.647 4.350 -0.326 0.000 0.287 53 T C -1.241 173.298 174.700 -0.269 0.000 1.003 53 T CA -0.640 61.432 62.100 -0.047 0.000 0.977 53 T CB 1.855 70.698 68.868 -0.043 0.000 0.996 53 T HN 0.430 nan 8.240 nan 0.000 0.448 54 V N 3.553 123.147 119.914 -0.534 0.000 2.448 54 V HA 0.711 4.635 4.120 -0.326 0.000 0.295 54 V C -0.791 175.051 176.094 -0.421 0.000 1.025 54 V CA -0.097 61.677 62.300 -0.877 0.000 0.859 54 V CB 1.673 32.586 31.823 -1.516 0.000 0.988 54 V HN 0.998 nan 8.190 nan 0.000 0.431 55 T N 6.737 121.124 114.554 -0.279 0.000 2.812 55 T HA 0.468 4.623 4.350 -0.326 0.000 0.282 55 T C -0.318 174.377 174.700 -0.008 0.000 0.990 55 T CA -0.443 61.601 62.100 -0.094 0.000 0.960 55 T CB 1.379 70.234 68.868 -0.022 0.000 0.948 55 T HN 0.796 nan 8.240 nan 0.000 0.438 56 E N 0.000 120.195 120.200 -0.008 0.000 2.725 56 E HA 0.000 4.154 4.350 -0.326 0.000 0.291 56 E CA 0.000 56.419 56.400 0.032 0.000 0.976 56 E CB 0.000 29.710 29.700 0.017 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440