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 6ebx_1_B DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYHKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc NN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.277 176.300 -0.038 0.000 0.893 1 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 2 I N 3.476 124.007 120.570 -0.065 0.000 2.433 2 I HA 0.536 4.708 4.170 0.004 0.000 0.292 2 I C -0.252 175.783 176.117 -0.138 0.000 1.001 2 I CA -0.963 60.277 61.300 -0.100 0.000 1.119 2 I CB 1.394 39.316 38.000 -0.131 0.000 1.289 2 I HN 0.622 nan 8.210 nan 0.000 0.438 3 c N 5.324 123.843 118.600 -0.135 0.000 2.707 3 c HA 0.579 5.152 4.570 0.004 0.000 0.313 3 c C 0.108 174.113 174.090 -0.142 0.000 1.209 3 c CA -0.720 55.527 56.329 -0.137 0.000 1.635 3 c CB 1.624 44.100 42.510 -0.056 0.000 2.206 3 c HN 0.504 nan 8.230 nan 0.000 0.485 4 F N 3.038 122.992 119.950 0.006 0.000 2.450 4 F HA 0.247 4.777 4.527 0.005 0.000 0.339 4 F C 1.516 177.302 175.800 -0.022 0.000 1.146 4 F CA 0.450 58.489 58.000 0.066 0.000 1.267 4 F CB 0.737 39.832 39.000 0.159 0.000 1.178 4 F HN 0.732 nan 8.300 nan 0.000 0.585 5 N N 0.333 119.189 118.700 0.261 0.000 2.167 5 N HA -0.002 4.741 4.740 0.004 0.000 0.234 5 N C -0.609 174.931 175.510 0.051 0.000 1.312 5 N CA -0.395 52.687 53.050 0.053 0.000 0.861 5 N CB -0.880 37.629 38.487 0.037 0.000 1.217 5 N HN 0.746 nan 8.380 nan 0.000 0.504 6 H N -0.737 118.349 119.070 0.028 0.000 2.551 6 H HA 0.451 5.010 4.556 0.004 0.000 0.358 6 H C -0.424 174.866 175.328 -0.062 0.000 1.151 6 H CA -0.565 55.474 56.048 -0.015 0.000 1.374 6 H CB 0.853 30.602 29.762 -0.022 0.000 1.473 6 H HN -0.061 nan 8.280 nan 0.000 0.574 7 Q N 2.193 121.943 119.800 -0.083 0.000 2.256 7 Q HA 0.207 4.550 4.340 0.004 0.000 0.254 7 Q C 0.192 176.104 176.000 -0.146 0.000 0.916 7 Q CA -0.159 55.554 55.803 -0.152 0.000 0.932 7 Q CB 1.578 30.271 28.738 -0.075 0.000 1.207 7 Q HN 1.033 nan 8.270 nan 0.000 0.426 8 S N 1.269 116.834 115.700 -0.226 0.000 4.137 8 S HA -0.304 4.169 4.470 0.004 0.000 0.541 8 S C 0.902 175.458 174.600 -0.074 0.000 1.855 8 S CA 1.538 59.632 58.200 -0.178 0.000 4.197 8 S CB -1.100 62.002 63.200 -0.163 0.000 0.627 8 S HN 0.752 nan 8.310 nan 0.000 0.490 9 S N 2.936 118.615 115.700 -0.035 0.000 2.634 9 S HA 0.179 4.651 4.470 0.004 0.000 0.221 9 S C 0.579 175.196 174.600 0.028 0.000 0.952 9 S CA -0.079 58.123 58.200 0.004 0.000 0.930 9 S CB -0.062 63.123 63.200 -0.024 0.000 0.780 9 S HN 0.400 nan 8.310 nan 0.000 0.498 10 Q N 1.892 121.731 119.800 0.065 0.000 2.492 10 Q HA 0.181 4.524 4.340 0.004 0.000 0.238 10 Q C -2.497 173.510 176.000 0.011 0.000 1.045 10 Q CA -1.636 54.194 55.803 0.044 0.000 0.934 10 Q CB -0.352 28.418 28.738 0.052 0.000 1.276 10 Q HN 0.091 nan 8.270 nan 0.000 0.521 11 P HA -0.074 nan 4.420 nan 0.000 0.268 11 P C -0.981 176.159 177.300 -0.267 0.000 1.204 11 P CA 0.270 63.292 63.100 -0.129 0.000 0.768 11 P CB 0.394 32.052 31.700 -0.069 0.000 0.842 12 Q N 1.276 120.805 119.800 -0.452 0.000 2.283 12 Q HA 0.205 4.548 4.340 0.004 0.000 0.301 12 Q C 0.372 176.287 176.000 -0.142 0.000 1.063 12 Q CA 0.802 56.234 55.803 -0.618 0.000 0.952 12 Q CB 0.004 28.521 28.738 -0.369 0.000 1.166 12 Q HN 0.530 nan 8.270 nan 0.000 0.381 13 T N -0.966 113.611 114.554 0.039 0.000 2.900 13 T HA 0.668 5.021 4.350 0.004 0.000 0.303 13 T C -0.373 174.476 174.700 0.248 0.000 1.142 13 T CA -0.867 61.314 62.100 0.135 0.000 1.007 13 T CB 2.049 70.978 68.868 0.102 0.000 1.156 13 T HN 0.581 nan 8.240 nan 0.000 0.490 14 T N -1.036 113.584 114.554 0.110 0.000 2.916 14 T HA 0.741 5.094 4.350 0.004 0.000 0.292 14 T C -1.107 173.600 174.700 0.013 0.000 1.064 14 T CA -0.958 61.160 62.100 0.029 0.000 1.011 14 T CB 2.141 70.938 68.868 -0.118 0.000 1.152 14 T HN 0.996 nan 8.240 nan 0.000 0.510 15 K N 1.056 121.449 120.400 -0.012 0.000 2.397 15 K HA 0.484 4.807 4.320 0.004 0.000 0.253 15 K C -1.007 175.579 176.600 -0.023 0.000 0.932 15 K CA -0.536 55.748 56.287 -0.006 0.000 0.795 15 K CB 1.838 34.343 32.500 0.009 0.000 1.159 15 K HN 0.725 nan 8.250 nan 0.000 0.424 16 T N 3.819 118.363 114.554 -0.016 0.000 2.737 16 T HA 0.164 4.517 4.350 0.004 0.000 0.296 16 T C 0.070 174.767 174.700 -0.006 0.000 0.922 16 T CA -0.415 61.674 62.100 -0.019 0.000 1.079 16 T CB -0.303 68.555 68.868 -0.015 0.000 0.892 16 T HN 0.572 nan 8.240 nan 0.000 0.514 17 c N 3.211 121.808 118.600 -0.005 0.000 2.595 17 c HA 0.385 4.957 4.570 0.004 0.000 0.384 17 c C 1.404 175.499 174.090 0.009 0.000 1.289 17 c CA -0.959 55.375 56.329 0.009 0.000 2.372 17 c CB 0.042 42.560 42.510 0.015 0.000 2.593 17 c HN 0.872 nan 8.230 nan 0.000 0.639 18 S N 2.505 118.214 115.700 0.015 0.000 2.566 18 S HA 0.143 4.615 4.470 0.004 0.000 0.280 18 S C -2.306 172.299 174.600 0.009 0.000 1.343 18 S CA -0.300 57.908 58.200 0.012 0.000 1.036 18 S CB -0.385 62.824 63.200 0.015 0.000 0.866 18 S HN 0.607 nan 8.310 nan 0.000 0.526 19 P HA 0.193 nan 4.420 nan 0.000 0.262 19 P C 1.024 178.328 177.300 0.006 0.000 1.182 19 P CA 1.037 64.140 63.100 0.005 0.000 0.761 19 P CB 0.074 31.776 31.700 0.003 0.000 0.795 20 G N 1.620 110.424 108.800 0.006 0.000 2.258 20 G HA2 -0.241 3.722 3.960 0.004 0.000 0.233 20 G HA3 -0.241 3.722 3.960 0.004 0.000 0.233 20 G C 0.276 175.182 174.900 0.011 0.000 1.006 20 G CA -0.036 45.068 45.100 0.007 0.000 0.620 20 G HN 0.631 nan 8.290 nan 0.000 0.511 21 E N 1.468 121.676 120.200 0.014 0.000 2.324 21 E HA 0.568 4.921 4.350 0.004 0.000 0.271 21 E C 1.331 177.943 176.600 0.018 0.000 1.028 21 E CA 0.606 57.018 56.400 0.021 0.000 0.890 21 E CB 0.908 30.625 29.700 0.028 0.000 1.004 21 E HN 0.566 nan 8.360 nan 0.000 0.431 22 S N 1.600 117.314 115.700 0.023 0.000 2.540 22 S HA 0.262 4.734 4.470 0.004 0.000 0.222 22 S C 0.227 174.844 174.600 0.029 0.000 1.008 22 S CA -0.412 57.800 58.200 0.020 0.000 0.939 22 S CB 0.376 63.586 63.200 0.017 0.000 0.865 22 S HN 0.215 nan 8.310 nan 0.000 0.499 23 S N 0.667 116.393 115.700 0.044 0.000 2.621 23 S HA 0.763 5.236 4.470 0.004 0.000 0.302 23 S C -0.461 174.188 174.600 0.082 0.000 1.093 23 S CA -0.642 57.596 58.200 0.063 0.000 1.017 23 S CB 1.349 64.595 63.200 0.077 0.000 1.077 23 S HN 0.538 nan 8.310 nan 0.000 0.517 24 c N 1.614 120.270 118.600 0.093 0.000 2.779 24 c HA 0.851 5.424 4.570 0.004 0.000 0.314 24 c C -0.861 173.335 174.090 0.178 0.000 1.231 24 c CA -1.037 55.348 56.329 0.093 0.000 1.652 24 c CB 0.388 42.921 42.510 0.038 0.000 2.198 24 c HN 0.978 nan 8.230 nan 0.000 0.483 25 Y N -0.921 119.430 120.300 0.086 0.000 2.602 25 Y HA 0.750 5.302 4.550 0.004 0.000 0.342 25 Y C -0.611 175.379 175.900 0.150 0.000 1.029 25 Y CA -0.898 57.264 58.100 0.103 0.000 1.080 25 Y CB 1.077 39.582 38.460 0.075 0.000 1.284 25 Y HN 0.779 nan 8.280 nan 0.000 0.485 26 H N 2.600 121.799 119.070 0.214 0.000 3.013 26 H HA 0.381 4.939 4.556 0.004 0.000 0.326 26 H C -1.809 173.655 175.328 0.227 0.000 0.973 26 H CA -0.784 55.337 56.048 0.121 0.000 1.369 26 H CB 1.763 31.556 29.762 0.050 0.000 1.598 26 H HN 0.922 nan 8.280 nan 0.000 0.518 27 K N 4.361 124.870 120.400 0.181 0.000 2.292 27 K HA 0.315 4.638 4.320 0.004 0.000 0.257 27 K C -1.167 175.526 176.600 0.155 0.000 0.940 27 K CA -0.600 55.841 56.287 0.257 0.000 0.811 27 K CB 1.652 34.370 32.500 0.363 0.000 1.120 27 K HN 0.682 nan 8.250 nan 0.000 0.428 28 Q N 4.591 124.532 119.800 0.236 0.000 2.345 28 Q HA 0.483 4.826 4.340 0.004 0.000 0.275 28 Q C -1.996 174.182 176.000 0.297 0.000 1.063 28 Q CA -0.809 55.059 55.803 0.108 0.000 0.819 28 Q CB 1.477 30.244 28.738 0.049 0.000 1.356 28 Q HN 0.750 nan 8.270 nan 0.000 0.418 29 W N 0.621 121.909 121.300 -0.019 0.000 3.025 29 W HA 0.776 5.438 4.660 0.003 0.000 0.343 29 W C -1.799 174.705 176.519 -0.025 0.000 1.246 29 W CA -0.816 56.518 57.345 -0.018 0.000 1.178 29 W CB 1.071 30.513 29.460 -0.029 0.000 1.463 29 W HN 0.404 nan 8.180 nan 0.000 0.578 30 S N 1.377 117.163 115.700 0.143 0.000 2.513 30 S HA 0.617 5.090 4.470 0.004 0.000 0.299 30 S C -1.117 173.544 174.600 0.101 0.000 1.087 30 S CA -0.468 57.734 58.200 0.003 0.000 1.012 30 S CB 1.425 64.643 63.200 0.030 0.000 1.044 30 S HN 0.552 nan 8.310 nan 0.000 0.485 31 D N 0.017 120.416 120.400 -0.002 0.000 2.752 31 D HA 0.321 4.964 4.640 0.004 0.000 0.313 31 D C -0.909 175.376 176.300 -0.025 0.000 1.225 31 D CA -0.924 53.044 54.000 -0.054 0.000 0.976 31 D CB -0.259 40.477 40.800 -0.106 0.000 1.443 31 D HN 0.327 nan 8.370 nan 0.000 0.515 32 F N -0.066 119.916 119.950 0.053 0.000 2.678 32 F HA 0.496 5.025 4.527 0.003 0.000 0.358 32 F C 1.518 177.330 175.800 0.019 0.000 1.256 32 F CA -0.468 57.549 58.000 0.029 0.000 1.278 32 F CB -0.502 38.515 39.000 0.028 0.000 1.681 32 F HN 0.608 nan 8.300 nan 0.000 0.661 33 R N -0.037 120.508 120.500 0.075 0.000 2.333 33 R HA 0.340 4.683 4.340 0.004 0.000 0.082 33 R C 0.264 176.546 176.300 -0.029 0.000 0.528 33 R CA 0.359 56.469 56.100 0.018 0.000 0.877 33 R CB -0.491 29.802 30.300 -0.010 0.000 1.050 33 R HN 0.975 nan 8.270 nan 0.000 0.526 34 G N 0.440 109.220 108.800 -0.033 0.000 2.500 34 G HA2 -0.180 3.783 3.960 0.004 0.000 0.209 34 G HA3 -0.180 3.783 3.960 0.004 0.000 0.209 34 G C -0.878 173.940 174.900 -0.137 0.000 1.283 34 G CA -0.339 44.722 45.100 -0.065 0.000 0.960 34 G HN 0.108 nan 8.290 nan 0.000 0.528 35 T N 0.825 115.287 114.554 -0.152 0.000 2.780 35 T HA 0.593 4.946 4.350 0.004 0.000 0.294 35 T C 0.431 174.925 174.700 -0.344 0.000 0.949 35 T CA 0.266 62.231 62.100 -0.224 0.000 1.074 35 T CB 0.694 69.477 68.868 -0.142 0.000 0.910 35 T HN 0.569 nan 8.240 nan 0.000 0.501 36 I N 3.943 124.148 120.570 -0.608 0.000 2.404 36 I HA 0.504 4.677 4.170 0.004 0.000 0.293 36 I C -0.351 175.283 176.117 -0.805 0.000 0.992 36 I CA -0.691 60.119 61.300 -0.817 0.000 1.149 36 I CB 1.502 38.742 38.000 -1.265 0.000 1.315 36 I HN 0.446 nan 8.210 nan 0.000 0.446 37 I N 5.779 126.024 120.570 -0.541 0.000 2.466 37 I HA 0.357 4.529 4.170 0.004 0.000 0.289 37 I C -0.523 175.383 176.117 -0.353 0.000 1.026 37 I CA -0.508 60.517 61.300 -0.459 0.000 1.078 37 I CB 1.886 39.614 38.000 -0.453 0.000 1.249 37 I HN 0.553 nan 8.210 nan 0.000 0.429 38 E N 6.344 126.414 120.200 -0.217 0.000 2.183 38 E HA 0.644 4.997 4.350 0.004 0.000 0.271 38 E C -1.009 175.490 176.600 -0.169 0.000 0.919 38 E CA -0.912 55.449 56.400 -0.065 0.000 0.781 38 E CB 2.590 32.421 29.700 0.219 0.000 1.140 38 E HN 0.446 nan 8.360 nan 0.000 0.402 39 R N 0.712 121.035 120.500 -0.295 0.000 2.771 39 R HA 0.788 5.131 4.340 0.004 0.000 0.274 39 R C -0.398 175.493 176.300 -0.681 0.000 0.987 39 R CA -0.801 54.973 56.100 -0.544 0.000 0.908 39 R CB 2.373 32.465 30.300 -0.347 0.000 1.213 39 R HN 0.683 nan 8.270 nan 0.000 0.468 40 G N 0.212 108.403 108.800 -1.015 0.000 2.341 40 G HA2 0.264 4.227 3.960 0.004 0.000 0.299 40 G HA3 0.264 4.227 3.960 0.004 0.000 0.299 40 G C -1.267 173.475 174.900 -0.262 0.000 1.274 40 G CA -0.681 44.110 45.100 -0.516 0.000 0.853 40 G HN 0.625 nan 8.290 nan 0.000 0.493 41 c N 0.364 118.999 118.600 0.059 0.000 2.459 41 c HA 0.884 5.457 4.570 0.004 0.000 0.374 41 c C 1.409 175.680 174.090 0.300 0.000 1.241 41 c CA 1.248 57.658 56.329 0.134 0.000 2.352 41 c CB 0.027 42.590 42.510 0.087 0.000 2.490 41 c HN 2.365 nan 8.230 nan 0.000 0.583 42 G N 0.191 109.122 108.800 0.218 0.000 2.632 42 G HA2 -0.123 3.840 3.960 0.004 0.000 0.224 42 G HA3 -0.123 3.840 3.960 0.004 0.000 0.224 42 G C -0.560 174.469 174.900 0.215 0.000 1.341 42 G CA -0.015 45.188 45.100 0.173 0.000 0.880 42 G HN 1.399 nan 8.290 nan 0.000 0.566 43 c N 2.973 121.615 118.600 0.070 0.000 3.362 43 c HA 0.636 5.208 4.570 0.004 0.000 0.276 43 c C -1.576 172.453 174.090 -0.103 0.000 1.102 43 c CA -0.489 55.847 56.329 0.012 0.000 1.361 43 c CB -0.458 42.079 42.510 0.044 0.000 1.822 43 c HN 0.868 nan 8.230 nan 0.000 0.538 44 P HA 0.328 nan 4.420 nan 0.000 0.276 44 P C 0.041 177.237 177.300 -0.174 0.000 1.252 44 P CA 0.240 63.192 63.100 -0.247 0.000 0.802 44 P CB 0.819 32.263 31.700 -0.426 0.000 1.035 45 T N 0.099 114.577 114.554 -0.127 0.000 2.860 45 T HA 0.327 4.680 4.350 0.004 0.000 0.299 45 T C 0.120 174.752 174.700 -0.113 0.000 1.045 45 T CA -0.068 61.975 62.100 -0.095 0.000 1.071 45 T CB 0.560 69.385 68.868 -0.072 0.000 0.985 45 T HN 0.215 nan 8.240 nan 0.000 0.537 46 V N 1.563 121.423 119.914 -0.089 0.000 3.078 46 V HA 0.394 4.517 4.120 0.004 0.000 0.311 46 V C -0.345 175.696 176.094 -0.088 0.000 1.138 46 V CA -1.061 61.180 62.300 -0.098 0.000 1.007 46 V CB 2.589 34.369 31.823 -0.072 0.000 1.045 46 V HN 0.747 nan 8.190 nan 0.000 0.432 47 K N 3.267 123.599 120.400 -0.113 0.000 2.202 47 K HA 0.353 4.675 4.320 0.004 0.000 0.264 47 K C -2.394 174.163 176.600 -0.072 0.000 1.010 47 K CA -1.280 54.948 56.287 -0.099 0.000 0.940 47 K CB 0.499 32.919 32.500 -0.133 0.000 0.983 47 K HN 0.414 nan 8.250 nan 0.000 0.475 48 P HA -0.065 nan 4.420 nan 0.000 0.266 48 P C 0.519 177.802 177.300 -0.028 0.000 1.195 48 P CA 0.540 63.622 63.100 -0.030 0.000 0.768 48 P CB 0.506 32.192 31.700 -0.023 0.000 0.838 49 G N 1.723 110.521 108.800 -0.004 0.000 2.195 49 G HA2 -0.181 3.781 3.960 0.004 0.000 0.246 49 G HA3 -0.181 3.781 3.960 0.004 0.000 0.246 49 G C 0.033 174.957 174.900 0.041 0.000 0.984 49 G CA -0.359 44.750 45.100 0.015 0.000 0.633 49 G HN 0.496 nan 8.290 nan 0.000 0.525 50 I N 1.294 121.879 120.570 0.024 0.000 2.353 50 I HA 0.349 4.522 4.170 0.004 0.000 0.293 50 I C 0.567 176.742 176.117 0.098 0.000 0.992 50 I CA -0.791 60.552 61.300 0.072 0.000 1.268 50 I CB 1.348 39.335 38.000 -0.021 0.000 1.387 50 I HN 0.022 nan 8.210 nan 0.000 0.478 51 K N 5.404 125.895 120.400 0.152 0.000 2.297 51 K HA 0.430 4.752 4.320 0.004 0.000 0.286 51 K C -0.778 175.917 176.600 0.158 0.000 1.053 51 K CA -0.568 55.801 56.287 0.136 0.000 0.940 51 K CB 1.308 33.895 32.500 0.144 0.000 1.019 51 K HN 0.297 nan 8.250 nan 0.000 0.475 52 L N 2.181 123.478 121.223 0.124 0.000 2.385 52 L HA 0.367 4.710 4.340 0.004 0.000 0.273 52 L C -0.860 176.090 176.870 0.132 0.000 0.990 52 L CA -0.049 54.875 54.840 0.140 0.000 0.821 52 L CB 1.935 44.041 42.059 0.078 0.000 1.279 52 L HN 0.674 nan 8.230 nan 0.000 0.412 53 S N 3.421 119.226 115.700 0.176 0.000 2.542 53 S HA 0.869 5.341 4.470 0.004 0.000 0.293 53 S C -0.863 173.834 174.600 0.162 0.000 1.089 53 S CA -0.697 57.578 58.200 0.125 0.000 0.961 53 S CB 1.388 64.625 63.200 0.062 0.000 1.062 53 S HN 0.732 nan 8.310 nan 0.000 0.483 54 c N 1.945 120.615 118.600 0.116 0.000 2.626 54 c HA 0.931 5.503 4.570 0.004 0.000 0.310 54 c C 0.094 174.234 174.090 0.083 0.000 1.191 54 c CA -0.752 55.653 56.329 0.126 0.000 1.517 54 c CB 0.351 42.926 42.510 0.107 0.000 2.102 54 c HN 1.252 nan 8.230 nan 0.000 0.479 55 c N 1.085 119.735 118.600 0.083 0.000 2.994 55 c HA 0.841 5.414 4.570 0.004 0.000 0.305 55 c C -0.369 173.750 174.090 0.048 0.000 1.251 55 c CA -0.594 55.768 56.329 0.055 0.000 1.478 55 c CB 1.237 43.777 42.510 0.051 0.000 1.922 55 c HN 0.996 nan 8.230 nan 0.000 0.472 56 E N 1.173 121.393 120.200 0.034 0.000 3.351 56 E HA 0.517 4.870 4.350 0.004 0.000 0.220 56 E C -0.145 176.464 176.600 0.016 0.000 1.150 56 E CA -0.019 56.396 56.400 0.026 0.000 1.359 56 E CB 0.319 30.033 29.700 0.022 0.000 1.365 56 E HN 0.902 nan 8.360 nan 0.000 0.434 57 S N -0.000 115.708 115.700 0.014 0.000 2.596 57 S HA 0.305 4.777 4.470 0.004 0.000 0.270 57 S C -0.506 174.089 174.600 -0.009 0.000 1.155 57 S CA -1.103 57.100 58.200 0.004 0.000 0.827 57 S CB 1.454 64.659 63.200 0.008 0.000 1.130 57 S HN 0.106 nan 8.310 nan 0.000 0.467 58 E N 1.647 121.832 120.200 -0.025 0.000 2.414 58 E HA 0.175 4.528 4.350 0.004 0.000 0.263 58 E C 0.917 177.466 176.600 -0.085 0.000 1.000 58 E CA 0.782 57.146 56.400 -0.060 0.000 0.914 58 E CB 0.648 30.309 29.700 -0.066 0.000 0.948 58 E HN 1.611 nan 8.360 nan 0.000 0.444 59 V N 0.398 120.207 119.914 -0.175 0.000 5.043 59 V HA -0.331 3.791 4.120 0.004 0.000 0.267 59 V C 1.111 177.211 176.094 0.011 0.000 0.597 59 V CA 1.344 63.446 62.300 -0.330 0.000 0.703 59 V CB -3.181 28.215 31.823 -0.711 0.000 0.558 59 V HN 0.817 nan 8.190 nan 0.000 1.038 60 c N -1.027 117.605 118.600 0.053 0.000 2.514 60 c HA 0.215 4.788 4.570 0.004 0.000 0.271 60 c C 1.753 175.940 174.090 0.162 0.000 1.399 60 c CA 0.441 56.834 56.329 0.107 0.000 1.765 60 c CB -1.290 41.253 42.510 0.055 0.000 1.893 60 c HN 1.026 nan 8.230 nan 0.000 0.531 61 N N 2.059 120.895 118.700 0.226 0.000 2.623 61 N HA 0.047 4.790 4.740 0.004 0.000 0.263 61 N C -0.430 175.258 175.510 0.296 0.000 1.218 61 N CA 0.070 53.256 53.050 0.228 0.000 0.949 61 N CB -0.973 37.613 38.487 0.164 0.000 1.270 61 N HN 0.693 nan 8.380 nan 0.000 0.507 62 N N 0.000 118.837 118.700 0.228 0.000 0.000 62 N HA 0.000 4.743 4.740 0.004 0.000 0.000 62 N CA 0.000 53.031 53.050 -0.032 0.000 0.000 62 N CB 0.000 38.357 38.487 -0.217 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000