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 2qbi_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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 K N 0.096 120.492 120.400 -0.006 0.000 2.401 2 K HA 0.178 4.498 4.320 -0.000 0.000 0.176 2 K C 1.303 177.898 176.600 -0.008 0.000 1.109 2 K CA 2.068 58.351 56.287 -0.007 0.000 1.146 2 K CB -1.151 31.344 32.500 -0.008 0.000 1.600 2 K HN 0.822 nan 8.250 nan 0.000 0.474 3 T N -2.260 112.287 114.554 -0.010 0.000 3.105 3 T HA 0.257 4.607 4.350 -0.000 0.000 0.257 3 T C 0.175 174.866 174.700 -0.015 0.000 0.949 3 T CA -0.317 61.776 62.100 -0.013 0.000 0.959 3 T CB 0.148 69.007 68.868 -0.015 0.000 1.205 3 T HN 0.350 nan 8.240 nan 0.000 0.496 4 I N 1.685 122.246 120.570 -0.015 0.000 8.706 4 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 4 I C -0.900 175.203 176.117 -0.023 0.000 1.859 4 I CA 0.454 61.743 61.300 -0.017 0.000 2.041 4 I CB -0.927 37.065 38.000 -0.014 0.000 3.877 4 I HN 0.486 nan 8.210 nan 0.000 0.170 5 K N 6.571 126.955 120.400 -0.027 0.000 2.471 5 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 5 K C -0.266 176.312 176.600 -0.036 0.000 0.938 5 K CA -0.736 55.529 56.287 -0.037 0.000 0.796 5 K CB 2.445 34.921 32.500 -0.040 0.000 1.161 5 K HN 0.505 nan 8.250 nan 0.000 0.425 6 I N -1.229 119.316 120.570 -0.042 0.000 2.797 6 I HA 0.612 4.782 4.170 -0.000 0.000 0.307 6 I C -0.453 175.637 176.117 -0.046 0.000 1.033 6 I CA -0.572 60.705 61.300 -0.039 0.000 1.071 6 I CB 1.779 39.759 38.000 -0.033 0.000 1.255 6 I HN 0.403 nan 8.210 nan 0.000 0.445 7 T N 2.060 116.590 114.554 -0.040 0.000 2.940 7 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 7 T C 0.672 175.351 174.700 -0.035 0.000 1.045 7 T CA -0.225 61.854 62.100 -0.034 0.000 1.018 7 T CB 2.355 71.204 68.868 -0.031 0.000 1.151 7 T HN 0.729 nan 8.240 nan 0.000 0.529 8 Q N 0.143 119.932 119.800 -0.018 0.000 2.245 8 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 8 Q C 0.946 176.902 176.000 -0.074 0.000 0.955 8 Q CA 1.794 57.574 55.803 -0.037 0.000 0.870 8 Q CB -0.306 28.430 28.738 -0.004 0.000 0.945 8 Q HN 1.001 nan 8.270 nan 0.000 0.461 9 T N -0.775 113.746 114.554 -0.055 0.000 13.608 9 T HA -0.356 3.994 4.350 -0.000 0.000 0.419 9 T C 0.221 174.884 174.700 -0.063 0.000 1.441 9 T CA 1.868 63.931 62.100 -0.062 0.000 2.350 9 T CB -0.936 67.879 68.868 -0.088 0.000 2.789 9 T HN 0.428 nan 8.240 nan 0.000 0.511 10 R N 1.518 121.957 120.500 -0.100 0.000 2.573 10 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 10 R C 0.363 176.616 176.300 -0.079 0.000 1.009 10 R CA -0.173 55.879 56.100 -0.082 0.000 1.059 10 R CB 1.424 31.669 30.300 -0.091 0.000 1.112 10 R HN 0.538 nan 8.270 nan 0.000 0.517 11 S N 0.221 115.896 115.700 -0.042 0.000 2.573 11 S HA 0.142 4.612 4.470 -0.000 0.000 0.277 11 S C 0.380 174.966 174.600 -0.025 0.000 1.346 11 S CA -0.157 58.027 58.200 -0.027 0.000 1.034 11 S CB 0.781 63.976 63.200 -0.008 0.000 0.879 11 S HN 0.693 nan 8.310 nan 0.000 0.528 12 A N 5.028 127.840 122.820 -0.012 0.000 2.827 12 A HA 0.402 4.722 4.320 -0.000 0.000 0.300 12 A C 1.133 178.734 177.584 0.029 0.000 1.237 12 A CA -0.527 51.517 52.037 0.013 0.000 0.964 12 A CB -0.437 18.567 19.000 0.008 0.000 1.143 12 A HN 0.844 nan 8.150 nan 0.000 0.554 13 I N -0.080 120.505 120.570 0.024 0.000 2.086 13 I HA -0.115 4.055 4.170 -0.000 0.000 0.233 13 I C 2.169 178.304 176.117 0.030 0.000 1.060 13 I CA 1.514 62.827 61.300 0.022 0.000 1.326 13 I CB -0.273 37.736 38.000 0.016 0.000 1.067 13 I HN 0.460 nan 8.210 nan 0.000 0.398 14 G N 1.744 110.566 108.800 0.037 0.000 3.574 14 G HA2 0.232 4.192 3.960 -0.000 0.000 0.262 14 G HA3 0.232 4.192 3.960 -0.000 0.000 0.262 14 G C -0.014 174.917 174.900 0.051 0.000 1.231 14 G CA -0.190 44.931 45.100 0.036 0.000 1.608 14 G HN 0.101 nan 8.290 nan 0.000 0.628 15 R N -0.139 120.400 120.500 0.065 0.000 2.668 15 R HA 0.473 4.813 4.340 -0.000 0.000 0.279 15 R C 0.325 176.626 176.300 0.002 0.000 0.976 15 R CA -0.912 55.243 56.100 0.091 0.000 0.978 15 R CB 1.023 31.447 30.300 0.207 0.000 1.133 15 R HN 0.004 nan 8.270 nan 0.000 0.484 16 L N 3.546 124.679 121.223 -0.151 0.000 2.554 16 L HA 0.009 4.349 4.340 -0.000 0.000 0.293 16 L C -1.318 175.491 176.870 -0.102 0.000 1.252 16 L CA -0.820 53.878 54.840 -0.236 0.000 0.862 16 L CB -0.080 41.650 42.059 -0.548 0.000 1.113 16 L HN 0.480 nan 8.230 nan 0.000 0.510 17 P HA -0.130 nan 4.420 nan 0.000 0.215 17 P C 1.103 178.429 177.300 0.044 0.000 1.153 17 P CA 1.184 64.286 63.100 0.004 0.000 0.853 17 P CB 0.220 31.917 31.700 -0.005 0.000 0.788 18 K N -1.409 119.013 120.400 0.037 0.000 2.574 18 K HA -0.097 4.223 4.320 -0.000 0.000 0.193 18 K C 1.155 177.931 176.600 0.293 0.000 1.035 18 K CA 1.005 57.363 56.287 0.119 0.000 0.982 18 K CB -0.419 32.140 32.500 0.100 0.000 0.795 18 K HN 0.354 nan 8.250 nan 0.000 0.491 19 H N -0.056 119.044 119.070 0.050 0.000 2.393 19 H HA 0.157 4.713 4.556 -0.000 0.000 0.301 19 H C 1.629 176.987 175.328 0.049 0.000 1.019 19 H CA 0.643 56.733 56.048 0.070 0.000 1.311 19 H CB 0.141 29.970 29.762 0.111 0.000 1.475 19 H HN -0.023 nan 8.280 nan 0.000 0.572 20 K N 0.765 121.274 120.400 0.182 0.000 2.160 20 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 20 K C 2.178 178.820 176.600 0.069 0.000 1.047 20 K CA 1.180 57.524 56.287 0.095 0.000 0.930 20 K CB -0.025 32.513 32.500 0.064 0.000 0.720 20 K HN 0.195 nan 8.250 nan 0.000 0.450 21 A N 1.303 124.169 122.820 0.076 0.000 1.845 21 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 21 A C 2.401 180.014 177.584 0.049 0.000 1.195 21 A CA 2.424 54.494 52.037 0.055 0.000 0.616 21 A CB -1.398 17.636 19.000 0.057 0.000 0.832 21 A HN 0.504 nan 8.150 nan 0.000 0.443 22 T N -1.893 112.696 114.554 0.059 0.000 2.720 22 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 22 T C 1.807 176.521 174.700 0.025 0.000 1.037 22 T CA 1.471 63.592 62.100 0.035 0.000 1.144 22 T CB -0.532 68.349 68.868 0.022 0.000 0.864 22 T HN 0.124 nan 8.240 nan 0.000 0.444 23 L N 0.435 121.677 121.223 0.031 0.000 2.081 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 23 L C 2.529 179.413 176.870 0.022 0.000 1.080 23 L CA 1.722 56.574 54.840 0.020 0.000 0.754 23 L CB -1.321 40.754 42.059 0.027 0.000 0.893 23 L HN 0.407 nan 8.230 nan 0.000 0.433 24 L N 0.131 121.369 121.223 0.024 0.000 2.005 24 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 24 L C 2.446 179.329 176.870 0.023 0.000 1.072 24 L CA 2.109 56.962 54.840 0.021 0.000 0.744 24 L CB -1.195 40.875 42.059 0.019 0.000 0.895 24 L HN 0.231 nan 8.230 nan 0.000 0.433 25 G N -0.411 108.402 108.800 0.021 0.000 2.532 25 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 25 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 25 G C 1.497 176.408 174.900 0.019 0.000 1.102 25 G CA 1.388 46.499 45.100 0.018 0.000 0.742 25 G HN 0.468 nan 8.290 nan 0.000 0.577 26 L N -0.748 120.488 121.223 0.022 0.000 2.354 26 L HA 0.263 4.603 4.340 -0.000 0.000 0.212 26 L C 2.319 179.218 176.870 0.048 0.000 1.091 26 L CA 0.593 55.448 54.840 0.024 0.000 0.828 26 L CB -0.041 42.028 42.059 0.017 0.000 0.973 26 L HN 0.386 nan 8.230 nan 0.000 0.461 27 G N 0.598 109.433 108.800 0.058 0.000 2.176 27 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 27 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 27 G C 0.365 175.362 174.900 0.163 0.000 0.979 27 G CA -0.238 44.916 45.100 0.091 0.000 0.641 27 G HN 0.201 nan 8.290 nan 0.000 0.530 28 L N 1.297 122.619 121.223 0.165 0.000 2.745 28 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 28 L C 2.030 178.914 176.870 0.023 0.000 1.156 28 L CA 0.021 54.996 54.840 0.225 0.000 0.982 28 L CB 0.011 42.128 42.059 0.097 0.000 1.295 28 L HN 0.276 nan 8.230 nan 0.000 0.483 29 R N 2.668 123.015 120.500 -0.256 0.000 2.005 29 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 29 R C 0.821 177.013 176.300 -0.179 0.000 1.308 29 R CA 0.002 55.906 56.100 -0.327 0.000 1.022 29 R CB -0.048 29.905 30.300 -0.578 0.000 0.883 29 R HN 0.436 nan 8.270 nan 0.000 0.470 30 R N 1.093 121.487 120.500 -0.177 0.000 2.652 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.272 30 R C 1.711 178.013 176.300 0.004 0.000 1.162 30 R CA 0.058 56.127 56.100 -0.053 0.000 1.199 30 R CB 0.096 30.382 30.300 -0.023 0.000 1.166 30 R HN 0.352 nan 8.270 nan 0.000 0.597 31 I N -2.815 117.756 120.570 0.001 0.000 3.176 31 I HA 0.214 4.384 4.170 -0.000 0.000 0.275 31 I C 0.835 176.959 176.117 0.012 0.000 1.298 31 I CA 1.252 62.552 61.300 -0.001 0.000 1.445 31 I CB 0.097 38.091 38.000 -0.011 0.000 1.075 31 I HN 0.567 nan 8.210 nan 0.000 0.482 32 G N -0.660 108.162 108.800 0.037 0.000 3.979 32 G HA2 0.046 4.005 3.960 -0.000 0.000 0.287 32 G HA3 0.046 4.005 3.960 -0.000 0.000 0.287 32 G C 0.722 175.669 174.900 0.078 0.000 1.011 32 G CA -0.177 44.945 45.100 0.037 0.000 0.818 32 G HN 0.313 nan 8.290 nan 0.000 0.470 33 H N 2.134 121.191 119.070 -0.022 0.000 2.252 33 H HA -0.069 4.487 4.556 -0.000 0.000 0.292 33 H C 1.035 176.352 175.328 -0.018 0.000 1.082 33 H CA 2.261 58.298 56.048 -0.019 0.000 1.229 33 H CB -0.375 29.376 29.762 -0.019 0.000 1.353 33 H HN 0.223 nan 8.280 nan 0.000 0.488 34 T N -0.796 113.712 114.554 -0.076 0.000 0.559 34 T HA -0.105 4.245 4.350 -0.000 0.000 0.772 34 T C -0.610 173.913 174.700 -0.296 0.000 0.992 34 T CA 0.564 62.577 62.100 -0.145 0.000 4.066 34 T CB -1.329 67.482 68.868 -0.095 0.000 2.296 34 T HN 0.434 nan 8.240 nan 0.000 0.396 35 V N 2.409 122.202 119.914 -0.201 0.000 3.007 35 V HA 0.738 4.858 4.120 -0.000 0.000 0.311 35 V C -0.705 175.329 176.094 -0.101 0.000 1.120 35 V CA -0.758 61.425 62.300 -0.195 0.000 0.980 35 V CB 2.184 33.905 31.823 -0.170 0.000 1.033 35 V HN 0.923 nan 8.190 nan 0.000 0.429 36 E N 4.331 124.482 120.200 -0.082 0.000 2.113 36 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 36 E C -0.499 176.080 176.600 -0.036 0.000 0.924 36 E CA -0.491 55.878 56.400 -0.051 0.000 0.764 36 E CB 1.587 31.260 29.700 -0.045 0.000 1.104 36 E HN 0.631 nan 8.360 nan 0.000 0.406 37 R N 2.669 123.153 120.500 -0.026 0.000 3.237 37 R HA 0.357 4.697 4.340 -0.000 0.000 0.193 37 R C -0.174 176.118 176.300 -0.013 0.000 1.551 37 R CA -0.068 56.022 56.100 -0.017 0.000 0.855 37 R CB 0.320 30.612 30.300 -0.013 0.000 2.062 37 R HN 0.478 nan 8.270 nan 0.000 0.507 38 E N -0.833 119.362 120.200 -0.009 0.000 3.341 38 E HA 0.265 4.615 4.350 -0.000 0.000 0.310 38 E C -0.562 176.034 176.600 -0.007 0.000 0.616 38 E CA -0.282 56.114 56.400 -0.007 0.000 2.067 38 E CB 0.436 30.134 29.700 -0.004 0.000 2.001 38 E HN 0.417 nan 8.360 nan 0.000 0.503 39 D N -0.832 119.565 120.400 -0.005 0.000 2.640 39 D HA 0.083 4.723 4.640 -0.000 0.000 0.282 39 D C -0.893 175.405 176.300 -0.003 0.000 1.558 39 D CA 0.077 54.075 54.000 -0.005 0.000 0.820 39 D CB 0.317 41.114 40.800 -0.005 0.000 1.243 39 D HN 0.214 nan 8.370 nan 0.000 0.456 40 T N 1.682 116.234 114.554 -0.002 0.000 2.934 40 T HA 0.057 4.407 4.350 -0.000 0.000 0.306 40 T C -1.584 173.116 174.700 -0.000 0.000 1.042 40 T CA -0.654 61.446 62.100 -0.001 0.000 1.145 40 T CB 1.316 70.184 68.868 0.000 0.000 0.982 40 T HN -0.018 nan 8.240 nan 0.000 0.544 41 P HA -0.171 nan 4.420 nan 0.000 0.218 41 P C 1.280 178.581 177.300 0.002 0.000 1.146 41 P CA 1.094 64.195 63.100 0.001 0.000 0.820 41 P CB 0.048 31.749 31.700 0.002 0.000 0.778 42 A N -1.136 121.685 122.820 0.002 0.000 1.903 42 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 42 A C 2.031 179.616 177.584 0.003 0.000 1.185 42 A CA 0.846 52.885 52.037 0.003 0.000 0.628 42 A CB -1.399 17.604 19.000 0.004 0.000 0.830 42 A HN 0.126 nan 8.150 nan 0.000 0.446 43 I N -0.608 119.963 120.570 0.001 0.000 2.850 43 I HA -0.102 4.068 4.170 -0.000 0.000 0.266 43 I C 2.091 178.207 176.117 -0.002 0.000 1.257 43 I CA 1.107 62.407 61.300 0.000 0.000 1.465 43 I CB -0.153 37.847 38.000 -0.001 0.000 1.091 43 I HN 0.298 nan 8.210 nan 0.000 0.467 44 R N -0.271 120.228 120.500 -0.001 0.000 2.175 44 R HA 0.195 4.535 4.340 -0.000 0.000 0.202 44 R C 2.208 178.508 176.300 0.000 0.000 1.018 44 R CA 1.139 57.239 56.100 -0.001 0.000 1.029 44 R CB -0.886 29.413 30.300 -0.001 0.000 0.959 44 R HN 0.252 nan 8.270 nan 0.000 0.480 45 G N 0.769 109.569 108.800 0.001 0.000 2.418 45 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 45 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 45 G C 1.368 176.268 174.900 0.001 0.000 1.158 45 G CA 1.071 46.173 45.100 0.003 0.000 0.771 45 G HN 0.281 nan 8.290 nan 0.000 0.545 46 M N 0.193 119.792 119.600 -0.000 0.000 2.108 46 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 46 M C 2.466 178.759 176.300 -0.012 0.000 1.066 46 M CA 1.030 56.327 55.300 -0.004 0.000 1.107 46 M CB -0.444 32.156 32.600 -0.001 0.000 1.356 46 M HN 0.111 nan 8.290 nan 0.000 0.406 47 I N 0.694 121.259 120.570 -0.008 0.000 2.058 47 I HA -0.361 3.809 4.170 -0.000 0.000 0.235 47 I C 2.217 178.334 176.117 -0.000 0.000 1.053 47 I CA 1.861 63.155 61.300 -0.010 0.000 1.313 47 I CB -1.813 36.182 38.000 -0.007 0.000 1.039 47 I HN 0.554 nan 8.210 nan 0.000 0.396 48 N N 0.933 119.637 118.700 0.006 0.000 2.089 48 N HA -0.280 4.460 4.740 -0.000 0.000 0.198 48 N C 1.892 177.413 175.510 0.019 0.000 1.017 48 N CA 2.011 55.070 53.050 0.015 0.000 0.880 48 N CB 0.054 38.547 38.487 0.009 0.000 1.042 48 N HN 0.387 nan 8.380 nan 0.000 0.446 49 A N 0.669 123.485 122.820 -0.006 0.000 1.884 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 49 A C 1.917 179.470 177.584 -0.051 0.000 1.197 49 A CA 2.270 54.280 52.037 -0.045 0.000 0.637 49 A CB -0.772 18.189 19.000 -0.065 0.000 0.827 49 A HN 0.413 nan 8.150 nan 0.000 0.450 50 V N -1.645 118.259 119.914 -0.016 0.000 3.039 50 V HA 0.220 4.340 4.120 -0.000 0.000 0.369 50 V C 1.494 177.624 176.094 0.060 0.000 1.344 50 V CA 0.575 62.909 62.300 0.057 0.000 1.270 50 V CB -0.990 30.776 31.823 -0.096 0.000 1.284 50 V HN 0.639 nan 8.190 nan 0.000 0.518 51 S N 2.390 118.178 115.700 0.147 0.000 2.359 51 S HA -0.322 4.148 4.470 -0.000 0.000 0.223 51 S C 1.813 176.479 174.600 0.110 0.000 1.039 51 S CA 1.932 60.193 58.200 0.100 0.000 1.042 51 S CB -1.227 62.034 63.200 0.102 0.000 0.915 51 S HN 1.033 nan 8.310 nan 0.000 0.439 52 F N 1.188 121.123 119.950 -0.025 0.000 2.192 52 F HA 0.050 4.577 4.527 -0.000 0.000 0.301 52 F C 2.285 178.081 175.800 -0.007 0.000 1.079 52 F CA 0.925 58.920 58.000 -0.010 0.000 1.303 52 F CB -0.827 38.174 39.000 0.001 0.000 1.024 52 F HN 0.181 nan 8.300 nan 0.000 0.494 53 M N 0.711 119.688 119.600 -1.038 0.000 2.216 53 M HA 0.066 4.546 4.480 -0.000 0.000 0.264 53 M C 0.815 176.906 176.300 -0.348 0.000 1.080 53 M CA 0.971 55.751 55.300 -0.866 0.000 1.153 53 M CB 0.030 32.099 32.600 -0.885 0.000 1.356 53 M HN 0.099 nan 8.290 nan 0.000 0.432 54 V N -0.763 119.018 119.914 -0.221 0.000 3.336 54 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 54 V C -0.192 175.857 176.094 -0.075 0.000 1.073 54 V CA -0.734 61.497 62.300 -0.115 0.000 1.074 54 V CB 1.029 32.807 31.823 -0.074 0.000 1.161 54 V HN 0.241 nan 8.190 nan 0.000 0.460 55 K N 1.346 121.715 120.400 -0.051 0.000 2.675 55 K HA 0.544 4.864 4.320 -0.000 0.000 0.224 55 K C -1.048 175.536 176.600 -0.027 0.000 1.003 55 K CA -0.530 55.736 56.287 -0.034 0.000 1.034 55 K CB 1.510 33.990 32.500 -0.033 0.000 1.218 55 K HN 0.729 nan 8.250 nan 0.000 0.507 56 V N 1.986 121.888 119.914 -0.020 0.000 3.287 56 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 56 V C 0.344 176.428 176.094 -0.017 0.000 1.103 56 V CA 0.063 62.352 62.300 -0.018 0.000 1.159 56 V CB 0.911 32.727 31.823 -0.011 0.000 1.036 56 V HN 0.724 nan 8.190 nan 0.000 0.487 57 E N 0.471 120.660 120.200 -0.017 0.000 2.388 57 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 57 E C -1.244 175.347 176.600 -0.016 0.000 1.026 57 E CA -0.624 55.766 56.400 -0.016 0.000 0.820 57 E CB 2.496 32.184 29.700 -0.020 0.000 1.226 57 E HN 0.801 nan 8.360 nan 0.000 0.432 58 E N 0.000 120.192 120.200 -0.013 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440