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 3il8_1_A DATA FIRST_RESID 5 DATA SEQUENCE LRcQcIKTYS KPFHPKFIKE LRVIESGPHc ANTEIIVKLS DGRELcLDPK DATA SEQUENCE ENWVQRVVEK FLKRAENS 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.913 176.870 0.072 0.000 1.165 5 L CA 0.000 54.855 54.840 0.024 0.000 0.813 5 L CB 0.000 42.064 42.059 0.008 0.000 0.961 6 R N -0.292 120.247 120.500 0.066 0.000 2.896 6 R HA 0.444 4.784 4.340 0.000 0.000 0.258 6 R C -0.454 175.901 176.300 0.092 0.000 1.240 6 R CA -0.568 55.581 56.100 0.080 0.000 1.109 6 R CB 0.174 30.501 30.300 0.045 0.000 1.081 6 R HN 0.571 nan 8.270 nan 0.000 0.562 7 c N 1.449 120.091 118.600 0.070 0.000 2.611 7 c HA -0.007 4.563 4.570 0.000 0.000 0.416 7 c C 1.761 175.880 174.090 0.047 0.000 1.366 7 c CA 0.195 56.560 56.329 0.061 0.000 1.761 7 c CB -0.230 42.298 42.510 0.030 0.000 2.619 7 c HN 0.688 nan 8.230 nan 0.000 0.606 8 Q N 0.651 120.479 119.800 0.047 0.000 2.396 8 Q HA 0.086 4.426 4.340 0.000 0.000 0.209 8 Q C 0.254 176.271 176.000 0.028 0.000 0.906 8 Q CA 0.449 56.271 55.803 0.033 0.000 0.927 8 Q CB 0.308 29.063 28.738 0.029 0.000 1.069 8 Q HN 0.804 nan 8.270 nan 0.000 0.523 9 c N 1.409 120.027 118.600 0.031 0.000 2.285 9 c HA 0.308 4.878 4.570 0.000 0.000 0.335 9 c C 1.660 175.767 174.090 0.028 0.000 1.267 9 c CA -0.749 55.599 56.329 0.031 0.000 1.762 9 c CB 0.015 42.546 42.510 0.034 0.000 2.365 9 c HN 0.396 nan 8.230 nan 0.000 0.527 10 I N 2.106 122.693 120.570 0.029 0.000 2.584 10 I HA 0.035 4.205 4.170 0.000 0.000 0.255 10 I C 1.137 177.273 176.117 0.030 0.000 1.145 10 I CA 1.348 62.664 61.300 0.026 0.000 1.462 10 I CB -0.868 37.146 38.000 0.024 0.000 1.102 10 I HN 0.766 nan 8.210 nan 0.000 0.433 11 K N 0.239 120.664 120.400 0.042 0.000 2.579 11 K HA 0.447 4.767 4.320 0.000 0.000 0.284 11 K C -0.648 175.998 176.600 0.077 0.000 0.990 11 K CA -0.772 55.546 56.287 0.051 0.000 0.880 11 K CB 1.668 34.199 32.500 0.053 0.000 1.488 11 K HN -0.059 nan 8.250 nan 0.000 0.425 12 T N -1.792 112.813 114.554 0.086 0.000 2.945 12 T HA 0.313 4.663 4.350 0.000 0.000 0.286 12 T C -0.806 174.010 174.700 0.192 0.000 1.025 12 T CA -0.683 61.496 62.100 0.130 0.000 1.039 12 T CB 0.796 69.718 68.868 0.090 0.000 1.068 12 T HN 0.486 nan 8.240 nan 0.000 0.497 13 Y N 2.149 122.542 120.300 0.155 0.000 2.393 13 Y HA 0.368 4.919 4.550 0.001 0.000 0.338 13 Y C 1.420 177.532 175.900 0.352 0.000 1.029 13 Y CA -0.197 58.032 58.100 0.216 0.000 1.239 13 Y CB 0.930 39.533 38.460 0.239 0.000 1.170 13 Y HN 0.881 nan 8.280 nan 0.000 0.515 14 S N 3.401 118.944 115.700 -0.261 0.000 2.540 14 S HA 0.299 4.769 4.470 0.000 0.000 0.218 14 S C -0.186 174.326 174.600 -0.146 0.000 0.977 14 S CA -0.441 57.755 58.200 -0.008 0.000 0.918 14 S CB -0.192 62.981 63.200 -0.045 0.000 0.806 14 S HN 0.563 nan 8.310 nan 0.000 0.496 15 K N 2.492 122.603 120.400 -0.482 0.000 2.274 15 K HA 0.502 4.822 4.320 0.000 0.000 0.262 15 K C -3.024 173.282 176.600 -0.490 0.000 0.961 15 K CA -2.411 53.631 56.287 -0.408 0.000 0.833 15 K CB 1.214 33.560 32.500 -0.256 0.000 1.102 15 K HN 0.060 nan 8.250 nan 0.000 0.436 16 P HA -0.036 nan 4.420 nan 0.000 0.267 16 P C -0.952 176.195 177.300 -0.254 0.000 1.201 16 P CA 0.131 62.432 63.100 -1.333 0.000 0.775 16 P CB 0.234 31.384 31.700 -0.917 0.000 0.854 17 F N -2.028 117.828 119.950 -0.156 0.000 2.713 17 F HA 0.447 4.974 4.527 0.000 0.000 0.311 17 F C -0.824 175.117 175.800 0.235 0.000 1.141 17 F CA -1.229 56.851 58.000 0.134 0.000 0.939 17 F CB 0.844 39.962 39.000 0.196 0.000 1.325 17 F HN 0.238 nan 8.300 nan 0.000 0.453 18 H N 3.367 122.730 119.070 0.488 0.000 2.683 18 H HA 0.271 4.827 4.556 -0.000 0.000 0.339 18 H C -1.864 173.602 175.328 0.230 0.000 1.081 18 H CA -1.685 54.508 56.048 0.242 0.000 1.432 18 H CB 2.130 31.977 29.762 0.142 0.000 1.462 18 H HN 0.427 nan 8.280 nan 0.000 0.557 19 P HA -0.136 nan 4.420 nan 0.000 0.228 19 P C 0.900 178.369 177.300 0.283 0.000 1.151 19 P CA 1.141 64.334 63.100 0.155 0.000 0.770 19 P CB 0.065 31.799 31.700 0.057 0.000 0.786 20 K N -0.982 119.606 120.400 0.314 0.000 2.362 20 K HA -0.046 4.274 4.320 0.000 0.000 0.200 20 K C 1.166 177.664 176.600 -0.170 0.000 1.046 20 K CA 0.950 57.205 56.287 -0.053 0.000 0.952 20 K CB -0.816 31.471 32.500 -0.355 0.000 0.753 20 K HN 0.007 nan 8.250 nan 0.000 0.466 21 F N 1.613 121.743 119.950 0.300 0.000 2.811 21 F HA 0.291 4.817 4.527 -0.001 0.000 0.301 21 F C 0.737 176.626 175.800 0.148 0.000 1.151 21 F CA -0.315 57.797 58.000 0.187 0.000 1.412 21 F CB -0.050 39.036 39.000 0.143 0.000 1.113 21 F HN -0.108 nan 8.300 nan 0.000 0.579 22 I N 1.086 121.830 120.570 0.291 0.000 2.385 22 I HA 0.162 4.332 4.170 0.000 0.000 0.294 22 I C 1.047 177.217 176.117 0.089 0.000 0.988 22 I CA -0.225 61.126 61.300 0.085 0.000 1.265 22 I CB 1.652 39.551 38.000 -0.167 0.000 1.388 22 I HN 0.052 nan 8.210 nan 0.000 0.480 23 K N 3.619 124.042 120.400 0.039 0.000 2.464 23 K HA 0.379 4.699 4.320 0.000 0.000 0.206 23 K C 0.193 176.888 176.600 0.158 0.000 1.186 23 K CA -0.229 56.164 56.287 0.177 0.000 0.990 23 K CB 1.010 33.587 32.500 0.128 0.000 1.003 23 K HN 0.547 nan 8.250 nan 0.000 0.562 24 E N 0.890 121.055 120.200 -0.058 0.000 2.343 24 E HA 0.379 4.729 4.350 0.000 0.000 0.278 24 E C -2.174 174.317 176.600 -0.182 0.000 0.910 24 E CA -0.965 55.428 56.400 -0.013 0.000 0.757 24 E CB 1.917 31.637 29.700 0.033 0.000 1.218 24 E HN 0.130 nan 8.360 nan 0.000 0.435 25 L N 3.542 124.705 121.223 -0.100 0.000 2.365 25 L HA 0.629 4.969 4.340 0.000 0.000 0.273 25 L C -1.393 175.478 176.870 0.003 0.000 1.000 25 L CA -0.326 54.452 54.840 -0.103 0.000 0.819 25 L CB 1.637 43.648 42.059 -0.080 0.000 1.284 25 L HN 0.573 nan 8.230 nan 0.000 0.418 26 R N 3.732 124.228 120.500 -0.007 0.000 2.513 26 R HA 0.778 5.118 4.340 0.000 0.000 0.301 26 R C -1.939 174.366 176.300 0.008 0.000 0.968 26 R CA -0.616 55.489 56.100 0.009 0.000 0.872 26 R CB 1.887 32.189 30.300 0.004 0.000 1.177 26 R HN 0.548 nan 8.270 nan 0.000 0.444 27 V N 6.656 126.578 119.914 0.014 0.000 2.378 27 V HA 0.440 4.560 4.120 0.000 0.000 0.288 27 V C -0.157 175.946 176.094 0.016 0.000 1.016 27 V CA -0.609 61.699 62.300 0.014 0.000 0.840 27 V CB 1.611 33.443 31.823 0.015 0.000 0.994 27 V HN 0.670 nan 8.190 nan 0.000 0.431 28 I N 3.829 124.415 120.570 0.026 0.000 2.354 28 I HA 0.393 4.563 4.170 0.000 0.000 0.286 28 I C 0.437 176.606 176.117 0.088 0.000 1.007 28 I CA -0.383 60.939 61.300 0.036 0.000 1.167 28 I CB 1.606 39.623 38.000 0.030 0.000 1.320 28 I HN 0.656 nan 8.210 nan 0.000 0.458 29 E N 4.622 124.874 120.200 0.086 0.000 2.398 29 E HA 0.117 4.468 4.350 0.000 0.000 0.263 29 E C 0.099 176.810 176.600 0.185 0.000 1.046 29 E CA -0.377 56.083 56.400 0.099 0.000 0.908 29 E CB 0.910 30.652 29.700 0.071 0.000 0.963 29 E HN 0.694 nan 8.360 nan 0.000 0.431 30 S N 1.758 117.506 115.700 0.079 0.000 2.576 30 S HA 0.541 5.011 4.470 0.000 0.000 0.272 30 S C 0.466 175.033 174.600 -0.054 0.000 1.352 30 S CA -0.162 58.015 58.200 -0.039 0.000 1.021 30 S CB 1.379 64.539 63.200 -0.067 0.000 0.887 30 S HN 0.772 nan 8.310 nan 0.000 0.542 31 G N 0.136 108.729 108.800 -0.346 0.000 2.348 31 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 31 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 31 G C -2.903 171.809 174.900 -0.313 0.000 1.258 31 G CA -0.595 44.404 45.100 -0.168 0.000 0.868 31 G HN 0.414 nan 8.290 nan 0.000 0.488 32 P HA -0.047 nan 4.420 nan 0.000 0.218 32 P C 1.505 178.755 177.300 -0.084 0.000 1.148 32 P CA 1.746 64.814 63.100 -0.054 0.000 0.822 32 P CB -0.135 31.587 31.700 0.037 0.000 0.784 33 H N -2.337 116.733 119.070 0.001 0.000 2.462 33 H HA 0.078 4.635 4.556 0.002 0.000 0.292 33 H C 0.248 175.577 175.328 0.001 0.000 1.049 33 H CA 0.672 56.721 56.048 0.001 0.000 1.334 33 H CB -0.778 28.985 29.762 0.001 0.000 1.404 33 H HN 0.132 nan 8.280 nan 0.000 0.544 34 c N 0.604 118.865 118.600 -0.566 0.000 2.989 34 c HA 0.605 5.176 4.570 0.000 0.000 0.397 34 c C 1.380 175.287 174.090 -0.305 0.000 1.022 34 c CA 0.036 56.204 56.329 -0.267 0.000 1.232 34 c CB 0.590 43.068 42.510 -0.054 0.000 1.638 34 c HN 0.578 nan 8.230 nan 0.000 0.534 35 A N 4.385 127.112 122.820 -0.155 0.000 2.121 35 A HA 0.116 4.436 4.320 0.000 0.000 0.218 35 A C 0.614 178.145 177.584 -0.088 0.000 1.154 35 A CA 1.081 53.047 52.037 -0.118 0.000 0.679 35 A CB -0.446 18.512 19.000 -0.071 0.000 0.795 35 A HN 0.925 nan 8.150 nan 0.000 0.458 36 N N -1.266 117.393 118.700 -0.069 0.000 2.384 36 N HA 0.441 5.181 4.740 0.000 0.000 0.301 36 N C -0.794 174.709 175.510 -0.012 0.000 1.133 36 N CA -0.385 52.645 53.050 -0.034 0.000 0.853 36 N CB 1.137 39.614 38.487 -0.016 0.000 1.241 36 N HN -0.070 nan 8.380 nan 0.000 0.502 37 T N 1.244 115.797 114.554 -0.000 0.000 2.884 37 T HA 0.132 4.482 4.350 0.000 0.000 0.298 37 T C -0.311 174.401 174.700 0.020 0.000 0.998 37 T CA 0.099 62.212 62.100 0.022 0.000 1.124 37 T CB 0.166 69.039 68.868 0.009 0.000 0.931 37 T HN 0.353 nan 8.240 nan 0.000 0.531 38 E N 2.185 122.408 120.200 0.038 0.000 2.238 38 E HA 0.506 4.856 4.350 0.000 0.000 0.267 38 E C -0.708 175.901 176.600 0.015 0.000 0.887 38 E CA -0.691 55.725 56.400 0.026 0.000 0.769 38 E CB 2.181 31.906 29.700 0.042 0.000 1.187 38 E HN 0.478 nan 8.360 nan 0.000 0.416 39 I N 3.875 124.447 120.570 0.004 0.000 2.410 39 I HA 0.378 4.548 4.170 0.000 0.000 0.286 39 I C -0.710 175.411 176.117 0.006 0.000 1.009 39 I CA -0.541 60.756 61.300 -0.005 0.000 1.111 39 I CB 1.138 39.120 38.000 -0.031 0.000 1.262 39 I HN 0.317 nan 8.210 nan 0.000 0.443 40 I N 7.388 127.960 120.570 0.003 0.000 2.418 40 I HA 0.388 4.558 4.170 0.000 0.000 0.287 40 I C -0.231 175.877 176.117 -0.014 0.000 1.008 40 I CA -0.933 60.370 61.300 0.004 0.000 1.104 40 I CB 1.843 39.846 38.000 0.005 0.000 1.264 40 I HN 0.252 nan 8.210 nan 0.000 0.438 41 V N 2.651 122.560 119.914 -0.008 0.000 2.667 41 V HA 0.603 4.723 4.120 0.000 0.000 0.308 41 V C -0.459 175.610 176.094 -0.042 0.000 1.048 41 V CA -0.893 61.382 62.300 -0.042 0.000 0.928 41 V CB 1.752 33.567 31.823 -0.013 0.000 1.004 41 V HN 0.761 nan 8.190 nan 0.000 0.444 42 K N 3.856 124.221 120.400 -0.058 0.000 2.265 42 K HA 0.644 4.965 4.320 0.000 0.000 0.267 42 K C -0.694 175.886 176.600 -0.033 0.000 0.994 42 K CA -0.669 55.594 56.287 -0.039 0.000 0.860 42 K CB 1.217 33.705 32.500 -0.021 0.000 1.099 42 K HN 0.854 nan 8.250 nan 0.000 0.448 43 L N 2.413 123.611 121.223 -0.042 0.000 2.475 43 L HA 0.139 4.479 4.340 0.000 0.000 0.253 43 L C 1.546 178.435 176.870 0.032 0.000 1.198 43 L CA -0.381 54.452 54.840 -0.011 0.000 0.814 43 L CB 1.131 43.128 42.059 -0.104 0.000 1.134 43 L HN 0.810 nan 8.230 nan 0.000 0.478 44 S N 0.413 116.172 115.700 0.099 0.000 2.387 44 S HA -0.198 4.272 4.470 0.000 0.000 0.230 44 S C 1.105 175.738 174.600 0.054 0.000 1.035 44 S CA 1.782 60.045 58.200 0.104 0.000 1.014 44 S CB -0.435 62.871 63.200 0.177 0.000 0.836 44 S HN 0.881 nan 8.310 nan 0.000 0.466 45 D N -0.130 120.282 120.400 0.020 0.000 2.340 45 D HA 0.244 4.884 4.640 0.000 0.000 0.220 45 D C 1.221 177.511 176.300 -0.016 0.000 1.039 45 D CA 0.725 54.722 54.000 -0.006 0.000 0.866 45 D CB -0.575 40.206 40.800 -0.033 0.000 0.913 45 D HN 0.409 nan 8.370 nan 0.000 0.523 46 G N 0.011 108.802 108.800 -0.014 0.000 2.175 46 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 46 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 46 G C 0.408 175.286 174.900 -0.035 0.000 0.982 46 G CA -0.079 45.010 45.100 -0.018 0.000 0.641 46 G HN 0.457 nan 8.290 nan 0.000 0.527 47 R N 0.535 121.000 120.500 -0.060 0.000 2.637 47 R HA 0.579 4.919 4.340 0.000 0.000 0.269 47 R C 0.134 176.386 176.300 -0.079 0.000 1.089 47 R CA 0.011 56.065 56.100 -0.077 0.000 1.177 47 R CB 0.567 30.795 30.300 -0.120 0.000 1.091 47 R HN 0.427 nan 8.270 nan 0.000 0.540 48 E N 1.054 121.211 120.200 -0.071 0.000 2.244 48 E HA 0.487 4.837 4.350 0.000 0.000 0.266 48 E C -0.960 175.598 176.600 -0.070 0.000 0.914 48 E CA -0.632 55.732 56.400 -0.060 0.000 0.794 48 E CB 1.777 31.458 29.700 -0.031 0.000 1.210 48 E HN 0.244 nan 8.360 nan 0.000 0.414 49 L N 0.733 121.924 121.223 -0.054 0.000 2.376 49 L HA 0.569 4.910 4.340 0.000 0.000 0.258 49 L C -0.992 175.905 176.870 0.045 0.000 1.013 49 L CA -1.068 53.760 54.840 -0.019 0.000 0.822 49 L CB 2.126 44.144 42.059 -0.068 0.000 1.388 49 L HN 0.583 nan 8.230 nan 0.000 0.413 50 c N 1.925 120.576 118.600 0.085 0.000 2.376 50 c HA 0.721 5.291 4.570 0.000 0.000 0.335 50 c C 0.024 174.191 174.090 0.129 0.000 1.229 50 c CA -0.531 55.847 56.329 0.082 0.000 1.867 50 c CB 1.010 43.560 42.510 0.066 0.000 2.319 50 c HN 0.460 nan 8.230 nan 0.000 0.515 51 L N 1.882 123.150 121.223 0.075 0.000 2.341 51 L HA 0.484 4.824 4.340 0.000 0.000 0.267 51 L C -0.451 176.390 176.870 -0.049 0.000 1.009 51 L CA -0.418 54.440 54.840 0.030 0.000 0.819 51 L CB 1.307 43.338 42.059 -0.048 0.000 1.323 51 L HN 0.541 nan 8.230 nan 0.000 0.425 52 D N 2.798 123.135 120.400 -0.105 0.000 2.339 52 D HA 0.179 4.819 4.640 0.000 0.000 0.241 52 D C -1.740 174.458 176.300 -0.171 0.000 1.183 52 D CA -1.972 51.966 54.000 -0.104 0.000 0.859 52 D CB 1.706 42.461 40.800 -0.075 0.000 1.067 52 D HN 0.177 nan 8.370 nan 0.000 0.484 53 P HA -0.127 nan 4.420 nan 0.000 0.221 53 P C 0.897 178.126 177.300 -0.119 0.000 1.145 53 P CA 0.808 63.837 63.100 -0.117 0.000 0.795 53 P CB 0.398 32.058 31.700 -0.066 0.000 0.775 54 K N -0.416 119.922 120.400 -0.104 0.000 2.243 54 K HA 0.044 4.364 4.320 0.000 0.000 0.201 54 K C 0.799 177.334 176.600 -0.109 0.000 1.051 54 K CA 0.448 56.685 56.287 -0.083 0.000 0.970 54 K CB -0.136 32.331 32.500 -0.055 0.000 0.755 54 K HN 0.306 nan 8.250 nan 0.000 0.465 55 E N 1.617 121.710 120.200 -0.178 0.000 2.384 55 E HA -0.005 4.345 4.350 0.000 0.000 0.266 55 E C 0.567 177.029 176.600 -0.230 0.000 1.012 55 E CA 0.061 56.333 56.400 -0.213 0.000 0.901 55 E CB 0.536 29.997 29.700 -0.398 0.000 0.967 55 E HN 0.127 nan 8.360 nan 0.000 0.435 56 N N 2.862 121.505 118.700 -0.095 0.000 2.149 56 N HA -0.171 4.569 4.740 0.000 0.000 0.188 56 N C 1.709 177.202 175.510 -0.028 0.000 1.019 56 N CA 1.549 54.574 53.050 -0.042 0.000 0.857 56 N CB -0.164 38.334 38.487 0.018 0.000 0.997 56 N HN 0.696 nan 8.380 nan 0.000 0.426 57 W N 0.543 121.823 121.300 -0.032 0.000 2.388 57 W HA 0.005 4.665 4.660 -0.000 0.000 0.294 57 W C 1.059 177.531 176.519 -0.078 0.000 1.212 57 W CA 0.302 57.614 57.345 -0.055 0.000 1.271 57 W CB -0.990 28.440 29.460 -0.050 0.000 1.126 57 W HN -0.141 nan 8.180 nan 0.000 0.535 58 V N 2.455 121.833 119.914 -0.894 0.000 2.295 58 V HA -0.343 3.777 4.120 0.000 0.000 0.246 58 V C 2.796 178.690 176.094 -0.335 0.000 1.049 58 V CA 2.662 64.462 62.300 -0.833 0.000 1.024 58 V CB -1.096 30.198 31.823 -0.883 0.000 0.648 58 V HN 0.193 nan 8.190 nan 0.000 0.447 59 Q N -0.380 119.273 119.800 -0.245 0.000 2.096 59 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 59 Q C 2.464 178.422 176.000 -0.070 0.000 0.982 59 Q CA 1.646 57.376 55.803 -0.122 0.000 0.850 59 Q CB -0.268 28.416 28.738 -0.090 0.000 0.901 59 Q HN 0.588 nan 8.270 nan 0.000 0.422 60 R N -0.146 120.327 120.500 -0.046 0.000 2.092 60 R HA -0.076 4.264 4.340 0.000 0.000 0.231 60 R C 2.307 178.600 176.300 -0.012 0.000 1.119 60 R CA 1.122 57.217 56.100 -0.008 0.000 0.970 60 R CB -0.324 29.991 30.300 0.025 0.000 0.864 60 R HN 0.107 nan 8.270 nan 0.000 0.440 61 V N 0.668 120.567 119.914 -0.025 0.000 2.358 61 V HA -0.197 3.924 4.120 0.000 0.000 0.246 61 V C 2.352 178.449 176.094 0.006 0.000 1.047 61 V CA 1.454 63.727 62.300 -0.046 0.000 1.035 61 V CB -0.154 31.602 31.823 -0.111 0.000 0.658 61 V HN 0.106 nan 8.190 nan 0.000 0.452 62 V N -0.214 119.693 119.914 -0.012 0.000 2.295 62 V HA -0.316 3.804 4.120 0.000 0.000 0.246 62 V C 2.404 178.568 176.094 0.116 0.000 1.049 62 V CA 2.446 64.781 62.300 0.058 0.000 1.024 62 V CB -0.562 31.259 31.823 -0.003 0.000 0.648 62 V HN 0.645 nan 8.190 nan 0.000 0.447 63 E N -0.037 120.192 120.200 0.049 0.000 2.077 63 E HA -0.268 4.082 4.350 0.000 0.000 0.193 63 E C 2.256 178.879 176.600 0.038 0.000 0.989 63 E CA 1.517 57.938 56.400 0.035 0.000 0.800 63 E CB -0.019 29.686 29.700 0.008 0.000 0.746 63 E HN 0.545 nan 8.360 nan 0.000 0.452 64 K N -0.238 120.186 120.400 0.042 0.000 2.025 64 K HA -0.143 4.177 4.320 0.000 0.000 0.207 64 K C 1.911 178.549 176.600 0.064 0.000 1.049 64 K CA 1.387 57.691 56.287 0.030 0.000 0.933 64 K CB -0.366 32.134 32.500 0.000 0.000 0.714 64 K HN 0.131 nan 8.250 nan 0.000 0.438 65 F N 1.664 121.604 119.950 -0.016 0.000 2.091 65 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 65 F C 1.594 177.398 175.800 0.007 0.000 1.103 65 F CA 1.516 59.521 58.000 0.008 0.000 1.228 65 F CB -0.340 38.675 39.000 0.024 0.000 0.984 65 F HN -0.081 nan 8.300 nan 0.000 0.477 66 L N 0.517 121.701 121.223 -0.065 0.000 2.083 66 L HA -0.233 4.107 4.340 0.000 0.000 0.209 66 L C 2.668 179.422 176.870 -0.194 0.000 1.083 66 L CA 1.915 56.637 54.840 -0.196 0.000 0.752 66 L CB -0.784 41.271 42.059 -0.007 0.000 0.899 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 K N 0.192 120.525 120.400 -0.111 0.000 2.097 67 K HA -0.203 4.117 4.320 0.000 0.000 0.205 67 K C 2.333 178.866 176.600 -0.113 0.000 1.050 67 K CA 1.028 57.264 56.287 -0.086 0.000 0.938 67 K CB -0.026 32.447 32.500 -0.045 0.000 0.718 67 K HN 0.148 nan 8.250 nan 0.000 0.442 68 R N 0.418 120.831 120.500 -0.144 0.000 2.070 68 R HA -0.091 4.250 4.340 0.000 0.000 0.227 68 R C 2.311 178.494 176.300 -0.195 0.000 1.147 68 R CA 1.569 57.586 56.100 -0.140 0.000 0.924 68 R CB -0.596 29.633 30.300 -0.119 0.000 0.827 68 R HN 0.313 nan 8.270 nan 0.000 0.431 69 A N 1.865 124.465 122.820 -0.366 0.000 1.948 69 A HA -0.251 4.069 4.320 0.000 0.000 0.220 69 A C 1.966 179.414 177.584 -0.226 0.000 1.177 69 A CA 2.054 53.865 52.037 -0.376 0.000 0.636 69 A CB -0.655 17.887 19.000 -0.764 0.000 0.815 69 A HN 0.740 nan 8.150 nan 0.000 0.449 70 E N 1.116 121.194 120.200 -0.203 0.000 2.085 70 E HA -0.227 4.123 4.350 0.000 0.000 0.194 70 E C 1.021 177.569 176.600 -0.085 0.000 0.994 70 E CA 1.313 57.640 56.400 -0.121 0.000 0.801 70 E CB -0.677 28.966 29.700 -0.095 0.000 0.743 70 E HN 0.887 nan 8.360 nan 0.000 0.453 71 N N 0.802 119.453 118.700 -0.082 0.000 2.558 71 N HA 0.134 4.874 4.740 0.000 0.000 0.281 71 N C -0.569 174.909 175.510 -0.053 0.000 1.219 71 N CA -0.336 52.681 53.050 -0.056 0.000 0.942 71 N CB 0.907 39.367 38.487 -0.044 0.000 1.241 71 N HN -0.087 nan 8.380 nan 0.000 0.511 72 S N 0.000 115.663 115.700 -0.062 0.000 0.000 72 S HA 0.000 4.470 4.470 0.000 0.000 0.000 72 S CA 0.000 58.170 58.200 -0.050 0.000 0.000 72 S CB 0.000 63.162 63.200 -0.063 0.000 0.000 72 S HN 0.000 nan 8.310 nan 0.000 0.000