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 1qkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYNKQWS 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 0.000 176.275 176.300 -0.042 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 1 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 2 I N 3.724 124.252 120.570 -0.071 0.000 2.354 2 I HA 0.515 4.685 4.170 0.000 0.000 0.292 2 I C -0.182 175.843 176.117 -0.153 0.000 0.989 2 I CA -0.848 60.387 61.300 -0.109 0.000 1.188 2 I CB 1.201 39.117 38.000 -0.140 0.000 1.342 2 I HN 0.614 nan 8.210 nan 0.000 0.457 3 c N 5.481 123.993 118.600 -0.147 0.000 2.802 3 c HA 0.572 5.143 4.570 0.000 0.000 0.307 3 c C 0.161 174.157 174.090 -0.158 0.000 1.222 3 c CA -0.664 55.570 56.329 -0.158 0.000 1.580 3 c CB 1.765 44.230 42.510 -0.075 0.000 2.119 3 c HN 0.514 nan 8.230 nan 0.000 0.479 4 F N 2.934 122.876 119.950 -0.015 0.000 2.450 4 F HA 0.253 4.782 4.527 0.003 0.000 0.339 4 F C 1.502 177.283 175.800 -0.032 0.000 1.146 4 F CA 0.476 58.507 58.000 0.051 0.000 1.267 4 F CB 0.745 39.814 39.000 0.116 0.000 1.178 4 F HN 0.734 nan 8.300 nan 0.000 0.585 5 N N -0.117 118.747 118.700 0.274 0.000 2.142 5 N HA 0.002 4.742 4.740 0.000 0.000 0.233 5 N C -0.703 174.851 175.510 0.073 0.000 1.335 5 N CA -0.405 52.689 53.050 0.073 0.000 0.837 5 N CB -0.977 37.543 38.487 0.054 0.000 1.238 5 N HN 0.730 nan 8.380 nan 0.000 0.501 6 H N -0.636 118.452 119.070 0.030 0.000 2.551 6 H HA 0.473 5.029 4.556 -0.000 0.000 0.358 6 H C -0.367 174.930 175.328 -0.052 0.000 1.151 6 H CA -0.604 55.436 56.048 -0.014 0.000 1.374 6 H CB 0.789 30.530 29.762 -0.035 0.000 1.473 6 H HN -0.041 nan 8.280 nan 0.000 0.574 7 Q N 1.693 121.469 119.800 -0.041 0.000 2.259 7 Q HA 0.198 4.538 4.340 0.000 0.000 0.246 7 Q C 0.469 176.393 176.000 -0.128 0.000 0.920 7 Q CA -0.007 55.725 55.803 -0.119 0.000 0.895 7 Q CB 1.677 30.378 28.738 -0.061 0.000 1.220 7 Q HN 1.091 nan 8.270 nan 0.000 0.439 8 S N 1.220 116.798 115.700 -0.204 0.000 4.136 8 S HA -0.342 4.128 4.470 0.000 0.000 0.539 8 S C 0.852 175.389 174.600 -0.105 0.000 1.754 8 S CA 1.611 59.699 58.200 -0.187 0.000 4.093 8 S CB -1.347 61.737 63.200 -0.194 0.000 1.066 8 S HN 0.714 nan 8.310 nan 0.000 0.491 9 S N 2.358 118.015 115.700 -0.071 0.000 2.582 9 S HA 0.259 4.729 4.470 0.000 0.000 0.234 9 S C 0.484 175.082 174.600 -0.003 0.000 0.961 9 S CA -0.390 57.789 58.200 -0.035 0.000 0.953 9 S CB -0.030 63.134 63.200 -0.059 0.000 0.800 9 S HN 0.477 nan 8.310 nan 0.000 0.471 10 Q N 2.351 122.173 119.800 0.038 0.000 2.535 10 Q HA 0.253 4.593 4.340 0.000 0.000 0.228 10 Q C -2.470 173.519 176.000 -0.019 0.000 1.062 10 Q CA -1.618 54.199 55.803 0.023 0.000 0.967 10 Q CB -0.640 28.128 28.738 0.050 0.000 1.273 10 Q HN 0.133 nan 8.270 nan 0.000 0.554 11 P HA -0.030 nan 4.420 nan 0.000 0.266 11 P C -0.621 176.472 177.300 -0.345 0.000 1.195 11 P CA 0.316 63.320 63.100 -0.160 0.000 0.768 11 P CB 0.347 31.991 31.700 -0.093 0.000 0.838 12 Q N 0.962 120.430 119.800 -0.554 0.000 2.330 12 Q HA 0.275 4.615 4.340 0.000 0.000 0.279 12 Q C 0.490 176.341 176.000 -0.249 0.000 1.024 12 Q CA 0.518 55.800 55.803 -0.867 0.000 0.900 12 Q CB 0.049 28.473 28.738 -0.523 0.000 1.221 12 Q HN 0.531 nan 8.270 nan 0.000 0.396 13 T N -1.279 113.257 114.554 -0.029 0.000 2.896 13 T HA 0.719 5.069 4.350 0.000 0.000 0.297 13 T C -0.322 174.539 174.700 0.268 0.000 1.108 13 T CA -0.898 61.279 62.100 0.128 0.000 1.004 13 T CB 2.030 70.957 68.868 0.098 0.000 1.159 13 T HN 0.618 nan 8.240 nan 0.000 0.499 14 T N -1.261 113.366 114.554 0.122 0.000 2.901 14 T HA 0.771 5.121 4.350 0.000 0.000 0.293 14 T C -1.148 173.560 174.700 0.014 0.000 1.084 14 T CA -1.001 61.124 62.100 0.041 0.000 1.008 14 T CB 2.279 71.086 68.868 -0.102 0.000 1.170 14 T HN 1.003 nan 8.240 nan 0.000 0.509 15 K N 0.352 120.743 120.400 -0.015 0.000 2.469 15 K HA 0.529 4.850 4.320 0.000 0.000 0.254 15 K C -1.283 175.300 176.600 -0.029 0.000 0.939 15 K CA -0.576 55.706 56.287 -0.008 0.000 0.812 15 K CB 2.379 34.886 32.500 0.011 0.000 1.301 15 K HN 0.722 nan 8.250 nan 0.000 0.433 16 T N 2.799 117.343 114.554 -0.018 0.000 2.744 16 T HA 0.256 4.606 4.350 0.000 0.000 0.291 16 T C -0.062 174.634 174.700 -0.007 0.000 0.957 16 T CA -0.426 61.662 62.100 -0.021 0.000 1.002 16 T CB 0.052 68.910 68.868 -0.017 0.000 0.919 16 T HN 0.563 nan 8.240 nan 0.000 0.468 17 c N 2.873 121.468 118.600 -0.007 0.000 2.580 17 c HA 0.379 4.949 4.570 0.000 0.000 0.371 17 c C 1.465 175.561 174.090 0.009 0.000 1.308 17 c CA -0.788 55.545 56.329 0.008 0.000 2.428 17 c CB 0.113 42.631 42.510 0.013 0.000 2.529 17 c HN 0.878 nan 8.230 nan 0.000 0.657 18 S N 2.836 118.546 115.700 0.016 0.000 2.566 18 S HA 0.163 4.633 4.470 0.000 0.000 0.280 18 S C -2.135 172.471 174.600 0.010 0.000 1.343 18 S CA -0.256 57.952 58.200 0.013 0.000 1.036 18 S CB -0.183 63.027 63.200 0.017 0.000 0.866 18 S HN 0.619 nan 8.310 nan 0.000 0.526 19 P HA 0.240 nan 4.420 nan 0.000 0.269 19 P C 0.919 178.223 177.300 0.007 0.000 1.209 19 P CA 0.447 63.550 63.100 0.005 0.000 0.776 19 P CB 0.187 31.889 31.700 0.003 0.000 0.876 20 G N 0.560 109.364 108.800 0.006 0.000 2.195 20 G HA2 -0.230 3.731 3.960 0.000 0.000 0.246 20 G HA3 -0.230 3.731 3.960 0.000 0.000 0.246 20 G C 0.093 175.000 174.900 0.011 0.000 0.984 20 G CA 0.187 45.292 45.100 0.008 0.000 0.633 20 G HN 0.674 nan 8.290 nan 0.000 0.525 21 E N 0.954 121.162 120.200 0.013 0.000 2.156 21 E HA 0.679 5.029 4.350 0.000 0.000 0.279 21 E C 1.005 177.616 176.600 0.018 0.000 0.965 21 E CA 0.084 56.496 56.400 0.020 0.000 0.789 21 E CB 1.140 30.857 29.700 0.028 0.000 1.098 21 E HN 0.443 nan 8.360 nan 0.000 0.397 22 S N 1.792 117.504 115.700 0.021 0.000 2.666 22 S HA 0.245 4.715 4.470 0.000 0.000 0.239 22 S C 0.470 175.085 174.600 0.025 0.000 1.031 22 S CA -0.463 57.748 58.200 0.017 0.000 1.015 22 S CB 0.415 63.623 63.200 0.013 0.000 0.981 22 S HN 0.241 nan 8.310 nan 0.000 0.547 23 S N 0.173 115.897 115.700 0.041 0.000 2.638 23 S HA 0.755 5.225 4.470 0.000 0.000 0.298 23 S C -0.542 174.105 174.600 0.078 0.000 1.111 23 S CA -0.449 57.786 58.200 0.059 0.000 1.027 23 S CB 1.041 64.285 63.200 0.074 0.000 1.064 23 S HN 0.532 nan 8.310 nan 0.000 0.525 24 c N 2.728 121.377 118.600 0.082 0.000 2.667 24 c HA 0.848 5.419 4.570 0.000 0.000 0.323 24 c C -1.108 173.068 174.090 0.144 0.000 1.214 24 c CA -0.806 55.565 56.329 0.069 0.000 1.721 24 c CB 0.656 43.172 42.510 0.009 0.000 2.275 24 c HN 0.929 nan 8.230 nan 0.000 0.491 25 Y N -0.047 120.279 120.300 0.044 0.000 2.581 25 Y HA 0.698 5.247 4.550 -0.001 0.000 0.345 25 Y C -0.966 174.960 175.900 0.044 0.000 1.036 25 Y CA -1.099 57.027 58.100 0.043 0.000 1.042 25 Y CB 1.182 39.666 38.460 0.040 0.000 1.289 25 Y HN 0.553 nan 8.280 nan 0.000 0.471 26 N N 2.477 121.296 118.700 0.199 0.000 2.410 26 N HA 0.274 5.014 4.740 0.000 0.000 0.287 26 N C -1.912 173.752 175.510 0.257 0.000 1.044 26 N CA -0.781 52.330 53.050 0.102 0.000 0.881 26 N CB 2.494 41.002 38.487 0.036 0.000 1.405 26 N HN 0.728 nan 8.380 nan 0.000 0.490 27 K N 2.031 122.614 120.400 0.306 0.000 2.345 27 K HA 0.373 4.694 4.320 0.000 0.000 0.255 27 K C -1.105 175.666 176.600 0.285 0.000 0.934 27 K CA -0.408 56.086 56.287 0.346 0.000 0.801 27 K CB 1.457 34.244 32.500 0.479 0.000 1.137 27 K HN 0.439 nan 8.250 nan 0.000 0.424 28 Q N 3.583 123.543 119.800 0.266 0.000 2.372 28 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 28 Q C -1.363 174.822 176.000 0.308 0.000 1.078 28 Q CA -0.889 54.985 55.803 0.120 0.000 0.806 28 Q CB 1.976 30.723 28.738 0.015 0.000 1.332 28 Q HN 0.724 nan 8.270 nan 0.000 0.435 29 W N -0.030 121.269 121.300 -0.002 0.000 2.962 29 W HA 0.778 5.437 4.660 -0.001 0.000 0.405 29 W C -1.520 174.993 176.519 -0.010 0.000 1.121 29 W CA -0.770 56.574 57.345 -0.001 0.000 1.164 29 W CB 0.607 30.070 29.460 0.005 0.000 1.489 29 W HN 0.391 nan 8.180 nan 0.000 0.599 30 S N 0.858 116.677 115.700 0.198 0.000 2.569 30 S HA 0.655 5.126 4.470 0.000 0.000 0.280 30 S C -1.393 173.298 174.600 0.152 0.000 1.111 30 S CA -0.665 57.551 58.200 0.027 0.000 0.887 30 S CB 2.195 65.416 63.200 0.035 0.000 1.095 30 S HN 0.622 nan 8.310 nan 0.000 0.476 31 D N -0.615 119.808 120.400 0.039 0.000 2.812 31 D HA 0.318 4.958 4.640 0.000 0.000 0.318 31 D C 0.666 176.997 176.300 0.052 0.000 1.234 31 D CA -1.009 53.062 54.000 0.119 0.000 0.989 31 D CB -0.448 40.477 40.800 0.208 0.000 1.442 31 D HN 0.406 nan 8.370 nan 0.000 0.537 32 F N 0.050 120.026 119.950 0.043 0.000 2.236 32 F HA 0.048 4.575 4.527 0.000 0.000 0.302 32 F C 1.776 177.581 175.800 0.008 0.000 1.073 32 F CA 0.928 58.943 58.000 0.024 0.000 1.336 32 F CB -0.542 38.473 39.000 0.025 0.000 1.040 32 F HN 0.129 nan 8.300 nan 0.000 0.507 33 R N 0.895 120.900 120.500 -0.826 0.000 2.189 33 R HA 0.353 4.693 4.340 0.000 0.000 0.218 33 R C 1.283 177.412 176.300 -0.286 0.000 1.074 33 R CA 0.555 56.285 56.100 -0.616 0.000 0.991 33 R CB -0.381 29.506 30.300 -0.688 0.000 0.883 33 R HN 0.644 nan 8.270 nan 0.000 0.457 34 G N -0.534 108.134 108.800 -0.219 0.000 2.250 34 G HA2 -0.177 3.783 3.960 0.000 0.000 0.196 34 G HA3 -0.177 3.783 3.960 0.000 0.000 0.196 34 G C -0.896 173.900 174.900 -0.174 0.000 1.308 34 G CA -0.717 44.294 45.100 -0.147 0.000 1.207 34 G HN 0.043 nan 8.290 nan 0.000 0.505 35 T N 2.047 116.497 114.554 -0.173 0.000 2.794 35 T HA 0.550 4.900 4.350 0.000 0.000 0.296 35 T C 0.198 174.702 174.700 -0.327 0.000 0.949 35 T CA 0.085 62.057 62.100 -0.214 0.000 1.101 35 T CB 0.693 69.468 68.868 -0.155 0.000 0.905 35 T HN 0.489 nan 8.240 nan 0.000 0.516 36 I N 4.504 124.759 120.570 -0.525 0.000 2.404 36 I HA 0.479 4.649 4.170 0.000 0.000 0.293 36 I C 0.003 175.630 176.117 -0.816 0.000 0.992 36 I CA -0.967 59.870 61.300 -0.772 0.000 1.149 36 I CB 1.297 38.528 38.000 -1.281 0.000 1.315 36 I HN 0.581 nan 8.210 nan 0.000 0.446 37 I N 5.018 125.250 120.570 -0.563 0.000 2.466 37 I HA 0.352 4.522 4.170 0.000 0.000 0.289 37 I C -0.023 175.916 176.117 -0.297 0.000 1.026 37 I CA -0.557 60.508 61.300 -0.391 0.000 1.078 37 I CB 2.394 40.232 38.000 -0.269 0.000 1.249 37 I HN 0.570 nan 8.210 nan 0.000 0.429 38 E N 7.018 127.149 120.200 -0.115 0.000 2.183 38 E HA 0.595 4.945 4.350 0.000 0.000 0.271 38 E C -1.137 175.441 176.600 -0.038 0.000 0.919 38 E CA -0.732 55.697 56.400 0.049 0.000 0.781 38 E CB 1.538 31.466 29.700 0.379 0.000 1.140 38 E HN 0.527 nan 8.360 nan 0.000 0.402 39 R N 2.166 122.534 120.500 -0.221 0.000 2.744 39 R HA 0.750 5.090 4.340 0.000 0.000 0.279 39 R C -0.457 175.464 176.300 -0.631 0.000 0.977 39 R CA -0.787 55.018 56.100 -0.492 0.000 0.906 39 R CB 2.333 32.420 30.300 -0.355 0.000 1.197 39 R HN 0.698 nan 8.270 nan 0.000 0.463 40 G N 0.401 108.560 108.800 -1.068 0.000 2.427 40 G HA2 0.293 4.253 3.960 0.000 0.000 0.306 40 G HA3 0.293 4.253 3.960 0.000 0.000 0.306 40 G C -1.378 173.347 174.900 -0.291 0.000 1.280 40 G CA -0.558 44.222 45.100 -0.534 0.000 0.837 40 G HN 0.601 nan 8.290 nan 0.000 0.482 41 c N 0.306 118.944 118.600 0.063 0.000 2.405 41 c HA 0.942 5.512 4.570 0.000 0.000 0.365 41 c C 1.159 175.431 174.090 0.305 0.000 1.233 41 c CA 1.243 57.653 56.329 0.135 0.000 2.230 41 c CB 0.037 42.600 42.510 0.088 0.000 2.443 41 c HN 2.234 nan 8.230 nan 0.000 0.556 42 G N 0.694 109.633 108.800 0.232 0.000 2.582 42 G HA2 -0.001 3.959 3.960 0.000 0.000 0.222 42 G HA3 -0.001 3.959 3.960 0.000 0.000 0.222 42 G C -0.764 174.260 174.900 0.206 0.000 1.311 42 G CA -0.030 45.178 45.100 0.180 0.000 0.915 42 G HN 1.322 nan 8.290 nan 0.000 0.528 43 c N 2.766 121.393 118.600 0.045 0.000 3.384 43 c HA 0.643 5.213 4.570 0.000 0.000 0.294 43 c C -1.675 172.347 174.090 -0.114 0.000 1.062 43 c CA -0.575 55.749 56.329 -0.008 0.000 1.325 43 c CB -0.666 41.865 42.510 0.034 0.000 1.793 43 c HN 0.870 nan 8.230 nan 0.000 0.563 44 P HA 0.381 nan 4.420 nan 0.000 0.274 44 P C -0.068 177.136 177.300 -0.161 0.000 1.256 44 P CA 0.316 63.270 63.100 -0.244 0.000 0.795 44 P CB 0.587 32.047 31.700 -0.400 0.000 1.038 45 T N -2.198 112.283 114.554 -0.121 0.000 2.922 45 T HA 0.577 4.927 4.350 0.000 0.000 0.285 45 T C 0.328 174.971 174.700 -0.095 0.000 1.005 45 T CA -0.681 61.368 62.100 -0.085 0.000 1.061 45 T CB 0.976 69.806 68.868 -0.063 0.000 1.007 45 T HN 0.449 nan 8.240 nan 0.000 0.502 46 V N -1.085 118.785 119.914 -0.072 0.000 3.126 46 V HA 0.697 4.817 4.120 0.000 0.000 0.314 46 V C -0.306 175.749 176.094 -0.066 0.000 1.138 46 V CA -1.617 60.636 62.300 -0.078 0.000 1.034 46 V CB 1.389 33.180 31.823 -0.052 0.000 1.075 46 V HN 0.932 nan 8.190 nan 0.000 0.442 47 K N 1.795 122.145 120.400 -0.084 0.000 2.258 47 K HA 0.399 4.720 4.320 0.000 0.000 0.264 47 K C -2.478 174.096 176.600 -0.044 0.000 1.007 47 K CA -1.312 54.934 56.287 -0.070 0.000 0.941 47 K CB 0.384 32.829 32.500 -0.092 0.000 0.966 47 K HN 0.588 nan 8.250 nan 0.000 0.480 48 P HA -0.018 nan 4.420 nan 0.000 0.265 48 P C 0.489 177.785 177.300 -0.007 0.000 1.193 48 P CA 0.560 63.652 63.100 -0.014 0.000 0.765 48 P CB 0.765 32.457 31.700 -0.012 0.000 0.823 49 G N 2.595 111.401 108.800 0.009 0.000 2.284 49 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 49 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 49 G C 0.105 175.035 174.900 0.050 0.000 1.009 49 G CA -0.432 44.684 45.100 0.026 0.000 0.625 49 G HN 0.489 nan 8.290 nan 0.000 0.501 50 I N 2.248 122.843 120.570 0.041 0.000 2.441 50 I HA 0.249 4.419 4.170 0.000 0.000 0.287 50 I C 0.598 176.771 176.117 0.093 0.000 1.049 50 I CA -0.250 61.103 61.300 0.089 0.000 1.381 50 I CB 1.046 39.068 38.000 0.036 0.000 1.409 50 I HN -0.024 nan 8.210 nan 0.000 0.523 51 K N 6.384 126.861 120.400 0.127 0.000 2.297 51 K HA 0.408 4.729 4.320 0.000 0.000 0.286 51 K C -0.888 175.778 176.600 0.110 0.000 1.053 51 K CA -0.519 55.826 56.287 0.096 0.000 0.940 51 K CB 1.185 33.735 32.500 0.083 0.000 1.019 51 K HN 0.287 nan 8.250 nan 0.000 0.475 52 L N 1.952 123.225 121.223 0.083 0.000 2.385 52 L HA 0.382 4.722 4.340 0.000 0.000 0.273 52 L C -0.949 175.970 176.870 0.083 0.000 0.990 52 L CA -0.064 54.832 54.840 0.093 0.000 0.821 52 L CB 2.060 44.153 42.059 0.056 0.000 1.279 52 L HN 0.683 nan 8.230 nan 0.000 0.412 53 S N 3.599 119.364 115.700 0.108 0.000 2.538 53 S HA 0.833 5.303 4.470 0.000 0.000 0.288 53 S C -0.970 173.701 174.600 0.119 0.000 1.108 53 S CA -0.659 57.594 58.200 0.089 0.000 0.971 53 S CB 1.304 64.546 63.200 0.070 0.000 1.041 53 S HN 0.743 nan 8.310 nan 0.000 0.483 54 c N 2.516 121.173 118.600 0.095 0.000 2.563 54 c HA 0.928 5.498 4.570 0.000 0.000 0.314 54 c C 0.146 174.282 174.090 0.076 0.000 1.199 54 c CA -0.651 55.742 56.329 0.107 0.000 1.564 54 c CB 0.260 42.824 42.510 0.089 0.000 2.173 54 c HN 1.232 nan 8.230 nan 0.000 0.485 55 c N 1.811 120.455 118.600 0.074 0.000 2.994 55 c HA 0.891 5.461 4.570 0.000 0.000 0.305 55 c C -0.304 173.811 174.090 0.042 0.000 1.251 55 c CA -0.589 55.771 56.329 0.052 0.000 1.478 55 c CB 1.347 43.888 42.510 0.051 0.000 1.922 55 c HN 0.914 nan 8.230 nan 0.000 0.472 56 E N 0.845 121.063 120.200 0.031 0.000 3.105 56 E HA 0.482 4.833 4.350 0.000 0.000 0.219 56 E C -0.033 176.574 176.600 0.012 0.000 1.064 56 E CA -0.073 56.340 56.400 0.022 0.000 1.342 56 E CB -0.084 29.628 29.700 0.020 0.000 1.295 56 E HN 1.013 nan 8.360 nan 0.000 0.438 57 S N -0.860 114.845 115.700 0.008 0.000 2.607 57 S HA 0.479 4.949 4.470 0.000 0.000 0.273 57 S C -0.423 174.165 174.600 -0.020 0.000 1.148 57 S CA -1.125 57.074 58.200 -0.002 0.000 0.833 57 S CB 1.068 64.271 63.200 0.004 0.000 1.130 57 S HN 0.012 nan 8.310 nan 0.000 0.470 58 E N 1.605 121.784 120.200 -0.036 0.000 2.502 58 E HA 0.129 4.479 4.350 0.000 0.000 0.261 58 E C 0.929 177.466 176.600 -0.106 0.000 0.974 58 E CA 0.816 57.171 56.400 -0.074 0.000 0.936 58 E CB 0.440 30.096 29.700 -0.074 0.000 0.926 58 E HN 1.629 nan 8.360 nan 0.000 0.459 59 V N 0.409 120.197 119.914 -0.209 0.000 5.482 59 V HA -0.316 3.804 4.120 0.000 0.000 0.262 59 V C 0.984 177.049 176.094 -0.047 0.000 0.664 59 V CA 1.323 63.392 62.300 -0.385 0.000 0.609 59 V CB -3.065 28.317 31.823 -0.735 0.000 0.306 59 V HN 0.808 nan 8.190 nan 0.000 0.731 60 c N -0.914 117.700 118.600 0.024 0.000 2.673 60 c HA 0.291 4.861 4.570 0.000 0.000 0.264 60 c C 1.689 175.867 174.090 0.146 0.000 1.304 60 c CA 0.360 56.744 56.329 0.091 0.000 1.727 60 c CB -1.182 41.356 42.510 0.047 0.000 1.932 60 c HN 1.009 nan 8.230 nan 0.000 0.563 61 N N 2.656 121.475 118.700 0.197 0.000 2.455 61 N HA 0.004 4.744 4.740 0.000 0.000 0.258 61 N C -0.357 175.261 175.510 0.180 0.000 1.158 61 N CA -0.226 52.918 53.050 0.158 0.000 0.893 61 N CB -0.960 37.564 38.487 0.061 0.000 1.173 61 N HN 0.634 nan 8.380 nan 0.000 0.503 62 N N 0.000 118.819 118.700 0.199 0.000 0.000 62 N HA 0.000 4.740 4.740 0.000 0.000 0.000 62 N CA 0.000 52.986 53.050 -0.108 0.000 0.000 62 N CB 0.000 38.447 38.487 -0.066 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000