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 2c3h_1_H DATA FIRST_RESID 5 DATA SEQUENCE GLTIYFKKPD SWGTPHLYYY DTNPKVDEPT WSEAPEMEHY EGDWYTHTIE DATA SEQUENCE GVESVRLLFK DRGTNQWPGP GEPGFFRDQD GWFDGEWHVD RP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.821 174.900 -0.132 0.000 0.946 5 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 6 L N 0.790 121.914 121.223 -0.166 0.000 2.528 6 L HA 0.656 4.996 4.340 0.000 0.000 0.267 6 L C -0.449 176.306 176.870 -0.191 0.000 0.961 6 L CA -0.117 54.619 54.840 -0.174 0.000 0.866 6 L CB 2.142 44.075 42.059 -0.211 0.000 1.248 6 L HN 0.592 nan 8.230 nan 0.000 0.404 7 T N 5.091 119.538 114.554 -0.179 0.000 2.795 7 T HA 0.675 5.025 4.350 0.000 0.000 0.282 7 T C -0.369 174.161 174.700 -0.284 0.000 0.980 7 T CA -0.303 61.633 62.100 -0.272 0.000 1.012 7 T CB 0.925 69.616 68.868 -0.295 0.000 0.936 7 T HN 0.185 nan 8.240 nan 0.000 0.457 8 I N 3.383 123.758 120.570 -0.325 0.000 2.509 8 I HA 0.419 4.589 4.170 0.000 0.000 0.293 8 I C -0.959 174.946 176.117 -0.354 0.000 1.020 8 I CA -0.986 60.247 61.300 -0.113 0.000 1.088 8 I CB 1.752 39.855 38.000 0.172 0.000 1.267 8 I HN 0.649 nan 8.210 nan 0.000 0.430 9 Y N 5.325 125.535 120.300 -0.151 0.000 2.393 9 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 9 Y C -0.475 175.600 175.900 0.293 0.000 0.988 9 Y CA -0.739 57.249 58.100 -0.187 0.000 1.078 9 Y CB 2.237 40.017 38.460 -1.134 0.000 1.203 9 Y HN 0.409 nan 8.280 nan 0.000 0.453 10 F N 3.653 123.797 119.950 0.323 0.000 2.539 10 F HA 0.517 5.044 4.527 0.000 0.000 0.318 10 F C -0.950 174.792 175.800 -0.097 0.000 1.135 10 F CA -1.506 56.441 58.000 -0.087 0.000 0.915 10 F CB 1.402 40.103 39.000 -0.497 0.000 1.176 10 F HN 0.377 nan 8.300 nan 0.000 0.440 11 K N 6.373 126.003 120.400 -1.284 0.000 2.267 11 K HA 0.235 4.555 4.320 0.000 0.000 0.282 11 K C -0.405 175.298 176.600 -1.495 0.000 1.078 11 K CA -0.450 54.919 56.287 -1.530 0.000 0.903 11 K CB 0.634 31.913 32.500 -2.036 0.000 1.111 11 K HN 0.670 nan 8.250 nan 0.000 0.475 12 K N 5.974 125.862 120.400 -0.854 0.000 2.416 12 K HA 0.124 4.445 4.320 0.000 0.000 0.283 12 K C -2.156 174.154 176.600 -0.484 0.000 1.037 12 K CA -1.589 54.339 56.287 -0.598 0.000 0.995 12 K CB 0.386 32.889 32.500 0.004 0.000 0.938 12 K HN 0.420 nan 8.250 nan 0.000 0.475 13 P HA -0.028 nan 4.420 nan 0.000 0.268 13 P C -0.192 177.081 177.300 -0.044 0.000 1.208 13 P CA -0.161 62.768 63.100 -0.286 0.000 0.777 13 P CB 0.551 32.032 31.700 -0.365 0.000 0.875 14 D N 0.360 120.766 120.400 0.010 0.000 2.117 14 D HA -0.136 4.504 4.640 0.000 0.000 0.198 14 D C 1.772 178.165 176.300 0.154 0.000 0.982 14 D CA 1.777 55.820 54.000 0.070 0.000 0.828 14 D CB -0.609 40.217 40.800 0.044 0.000 0.967 14 D HN 0.449 nan 8.370 nan 0.000 0.464 15 S N -0.539 115.283 115.700 0.202 0.000 2.469 15 S HA -0.135 4.335 4.470 0.000 0.000 0.238 15 S C 0.534 175.335 174.600 0.335 0.000 0.998 15 S CA 0.060 58.403 58.200 0.238 0.000 0.957 15 S CB -0.358 62.980 63.200 0.231 0.000 0.764 15 S HN 0.118 nan 8.310 nan 0.000 0.514 16 W N 1.993 123.342 121.300 0.083 0.000 2.237 16 W HA 0.693 5.353 4.660 0.000 0.000 0.335 16 W C 1.229 177.795 176.519 0.078 0.000 1.230 16 W CA -0.570 56.838 57.345 0.104 0.000 1.253 16 W CB -0.008 29.555 29.460 0.172 0.000 1.129 16 W HN 0.206 nan 8.180 nan 0.000 0.590 17 G N 0.552 109.485 108.800 0.222 0.000 2.553 17 G HA2 0.282 4.242 3.960 0.000 0.000 0.278 17 G HA3 0.282 4.242 3.960 0.000 0.000 0.278 17 G C -0.535 174.486 174.900 0.203 0.000 1.349 17 G CA -0.646 44.550 45.100 0.159 0.000 1.037 17 G HN 0.286 nan 8.290 nan 0.000 0.508 18 T N 2.599 117.225 114.554 0.121 0.000 2.888 18 T HA 0.299 4.649 4.350 0.000 0.000 0.301 18 T C -2.125 172.617 174.700 0.069 0.000 1.001 18 T CA -0.188 61.904 62.100 -0.013 0.000 1.147 18 T CB 1.053 69.920 68.868 -0.001 0.000 0.931 18 T HN 0.171 nan 8.240 nan 0.000 0.541 19 P HA 0.216 nan 4.420 nan 0.000 0.268 19 P C -0.659 176.716 177.300 0.125 0.000 1.205 19 P CA -0.171 63.076 63.100 0.246 0.000 0.771 19 P CB 0.393 32.292 31.700 0.332 0.000 0.858 20 H N 1.034 120.135 119.070 0.053 0.000 2.492 20 H HA 0.501 5.057 4.556 0.000 0.000 0.345 20 H C -0.642 174.684 175.328 -0.003 0.000 1.136 20 H CA -0.722 55.310 56.048 -0.026 0.000 1.202 20 H CB 0.963 30.645 29.762 -0.134 0.000 1.524 20 H HN 0.230 nan 8.280 nan 0.000 0.506 21 L N 4.115 125.368 121.223 0.050 0.000 2.272 21 L HA 0.239 4.579 4.340 0.000 0.000 0.284 21 L C -1.285 175.628 176.870 0.072 0.000 1.045 21 L CA -0.616 54.239 54.840 0.026 0.000 0.842 21 L CB -0.408 41.649 42.059 -0.003 0.000 1.224 21 L HN 0.572 nan 8.230 nan 0.000 0.430 22 Y N 6.026 126.285 120.300 -0.068 0.000 2.304 22 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 22 Y C -1.078 174.908 175.900 0.142 0.000 1.123 22 Y CA -0.355 57.729 58.100 -0.027 0.000 1.218 22 Y CB 0.631 39.084 38.460 -0.012 0.000 1.207 22 Y HN 0.598 nan 8.280 nan 0.000 0.495 23 Y N 4.738 124.664 120.300 -0.623 0.000 2.562 23 Y HA 0.700 5.251 4.550 0.000 0.000 0.345 23 Y C -1.696 173.890 175.900 -0.523 0.000 1.045 23 Y CA -1.871 55.926 58.100 -0.505 0.000 1.028 23 Y CB 0.774 39.061 38.460 -0.289 0.000 1.297 23 Y HN 0.636 nan 8.280 nan 0.000 0.463 24 Y N -1.752 118.403 120.300 -0.242 0.000 2.900 24 Y HA 0.607 5.157 4.550 0.000 0.000 0.318 24 Y C -0.305 175.598 175.900 0.006 0.000 1.457 24 Y CA -2.043 55.967 58.100 -0.150 0.000 1.082 24 Y CB 0.607 38.982 38.460 -0.143 0.000 1.419 24 Y HN 0.688 nan 8.280 nan 0.000 0.459 25 D N 0.125 120.593 120.400 0.115 0.000 2.837 25 D HA -0.153 4.487 4.640 0.000 0.000 0.230 25 D C -0.458 175.845 176.300 0.005 0.000 1.152 25 D CA 1.571 55.594 54.000 0.039 0.000 0.736 25 D CB -1.007 39.723 40.800 -0.117 0.000 1.084 25 D HN 0.984 nan 8.370 nan 0.000 0.429 26 T N -1.595 112.980 114.554 0.035 0.000 2.930 26 T HA 0.187 4.537 4.350 0.000 0.000 0.306 26 T C 0.146 174.859 174.700 0.021 0.000 1.045 26 T CA -0.598 61.513 62.100 0.018 0.000 1.134 26 T CB 1.496 70.398 68.868 0.057 0.000 0.961 26 T HN 0.283 nan 8.240 nan 0.000 0.545 27 N N 3.417 122.118 118.700 0.002 0.000 2.519 27 N HA 0.288 5.028 4.740 0.000 0.000 0.291 27 N C -3.172 172.331 175.510 -0.011 0.000 1.107 27 N CA -1.685 51.372 53.050 0.012 0.000 0.904 27 N CB 2.491 41.001 38.487 0.038 0.000 1.500 27 N HN 0.386 nan 8.380 nan 0.000 0.510 28 P HA 0.074 nan 4.420 nan 0.000 0.272 28 P C -0.521 176.785 177.300 0.010 0.000 1.230 28 P CA -0.290 62.811 63.100 0.003 0.000 0.788 28 P CB 0.789 32.488 31.700 -0.001 0.000 0.949 29 K N 1.337 121.749 120.400 0.020 0.000 2.436 29 K HA 0.226 4.546 4.320 0.000 0.000 0.282 29 K C -0.695 175.925 176.600 0.034 0.000 1.044 29 K CA 0.424 56.730 56.287 0.031 0.000 1.028 29 K CB -0.591 31.928 32.500 0.031 0.000 0.919 29 K HN 0.211 nan 8.250 nan 0.000 0.474 30 V N 3.049 122.993 119.914 0.051 0.000 3.164 30 V HA 0.282 4.402 4.120 0.000 0.000 0.313 30 V C -0.847 175.296 176.094 0.082 0.000 1.188 30 V CA -1.009 61.329 62.300 0.063 0.000 1.058 30 V CB 2.044 33.904 31.823 0.062 0.000 1.110 30 V HN 0.877 nan 8.190 nan 0.000 0.453 31 D N 1.972 122.425 120.400 0.087 0.000 2.455 31 D HA 0.239 4.879 4.640 0.000 0.000 0.241 31 D C -0.388 175.954 176.300 0.071 0.000 1.138 31 D CA 0.591 54.634 54.000 0.072 0.000 0.877 31 D CB 0.526 41.367 40.800 0.068 0.000 1.187 31 D HN 0.477 nan 8.370 nan 0.000 0.451 32 E N 2.061 122.250 120.200 -0.018 0.000 2.331 32 E HA 0.286 4.637 4.350 0.000 0.000 0.243 32 E C -2.232 174.262 176.600 -0.177 0.000 0.925 32 E CA -1.598 54.695 56.400 -0.177 0.000 0.760 32 E CB 1.402 31.038 29.700 -0.107 0.000 1.254 32 E HN 0.151 nan 8.360 nan 0.000 0.419 33 P HA -0.062 nan 4.420 nan 0.000 0.269 33 P C -0.148 177.189 177.300 0.061 0.000 1.211 33 P CA 0.058 63.098 63.100 -0.100 0.000 0.781 33 P CB 0.520 32.138 31.700 -0.136 0.000 0.877 34 T N 0.902 115.524 114.554 0.114 0.000 2.813 34 T HA -0.053 4.297 4.350 0.000 0.000 0.297 34 T C 1.085 175.923 174.700 0.230 0.000 1.036 34 T CA -0.285 61.929 62.100 0.190 0.000 1.044 34 T CB 0.199 69.119 68.868 0.086 0.000 0.993 34 T HN 0.489 nan 8.240 nan 0.000 0.535 35 W N 1.651 122.855 121.300 -0.161 0.000 2.302 35 W HA -0.274 4.386 4.660 0.000 0.000 0.320 35 W C 2.438 178.845 176.519 -0.186 0.000 1.241 35 W CA 2.185 59.294 57.345 -0.393 0.000 1.264 35 W CB -0.491 28.698 29.460 -0.451 0.000 1.154 35 W HN 0.803 nan 8.180 nan 0.000 0.483 36 S N -0.719 114.952 115.700 -0.047 0.000 2.461 36 S HA -0.203 4.267 4.470 0.000 0.000 0.228 36 S C 1.612 176.135 174.600 -0.129 0.000 1.005 36 S CA 1.326 59.438 58.200 -0.148 0.000 0.942 36 S CB -0.321 62.847 63.200 -0.053 0.000 0.776 36 S HN 0.508 nan 8.310 nan 0.000 0.514 37 E N 1.273 121.443 120.200 -0.050 0.000 2.385 37 E HA 0.271 4.622 4.350 0.000 0.000 0.194 37 E C 0.664 177.266 176.600 0.003 0.000 1.013 37 E CA 0.178 56.571 56.400 -0.012 0.000 0.866 37 E CB -0.081 29.626 29.700 0.013 0.000 0.832 37 E HN 0.675 nan 8.360 nan 0.000 0.500 38 A N 3.412 126.224 122.820 -0.013 0.000 2.567 38 A HA 0.085 4.405 4.320 0.000 0.000 0.240 38 A C -2.203 175.461 177.584 0.133 0.000 1.053 38 A CA -0.849 51.197 52.037 0.016 0.000 0.755 38 A CB -0.162 18.836 19.000 -0.003 0.000 0.978 38 A HN 0.164 nan 8.150 nan 0.000 0.507 39 P HA 0.127 nan 4.420 nan 0.000 0.275 39 P C -0.204 176.960 177.300 -0.226 0.000 1.227 39 P CA -0.329 62.764 63.100 -0.011 0.000 0.781 39 P CB 0.555 32.228 31.700 -0.045 0.000 0.906 40 E N 2.154 122.076 120.200 -0.463 0.000 2.465 40 E HA 0.005 4.355 4.350 0.000 0.000 0.260 40 E C 0.086 176.560 176.600 -0.210 0.000 0.980 40 E CA 0.116 56.100 56.400 -0.692 0.000 0.927 40 E CB 0.178 29.631 29.700 -0.413 0.000 0.934 40 E HN 0.362 nan 8.360 nan 0.000 0.459 41 M N 3.667 123.194 119.600 -0.122 0.000 2.238 41 M HA 0.053 4.534 4.480 0.000 0.000 0.347 41 M C 0.080 176.538 176.300 0.264 0.000 1.173 41 M CA 0.201 55.585 55.300 0.140 0.000 1.147 41 M CB 0.605 33.343 32.600 0.230 0.000 1.547 41 M HN 0.399 nan 8.290 nan 0.000 0.455 42 E N 0.385 120.760 120.200 0.292 0.000 2.366 42 E HA 0.113 4.463 4.350 0.000 0.000 0.266 42 E C -0.602 176.266 176.600 0.448 0.000 1.051 42 E CA -0.578 56.011 56.400 0.314 0.000 0.884 42 E CB 0.372 30.192 29.700 0.199 0.000 1.006 42 E HN 0.444 nan 8.360 nan 0.000 0.417 43 H N 1.505 120.752 119.070 0.296 0.000 3.004 43 H HA 0.034 4.591 4.556 0.000 0.000 0.316 43 H C -1.642 173.724 175.328 0.063 0.000 1.014 43 H CA 0.205 56.246 56.048 -0.012 0.000 1.454 43 H CB 0.103 29.845 29.762 -0.035 0.000 1.472 43 H HN 0.569 nan 8.280 nan 0.000 0.571 44 Y N 4.388 124.300 120.300 -0.647 0.000 2.326 44 Y HA 0.221 4.771 4.550 0.000 0.000 0.329 44 Y C -0.453 175.122 175.900 -0.542 0.000 0.973 44 Y CA -0.952 56.934 58.100 -0.357 0.000 1.162 44 Y CB 0.620 39.094 38.460 0.024 0.000 1.147 44 Y HN 0.937 nan 8.280 nan 0.000 0.456 45 E N 4.404 124.158 120.200 -0.744 0.000 2.009 45 E HA -0.191 4.159 4.350 0.000 0.000 0.372 45 E C 0.834 177.382 176.600 -0.088 0.000 0.925 45 E CA 1.741 57.913 56.400 -0.379 0.000 1.351 45 E CB -0.398 29.077 29.700 -0.375 0.000 0.360 45 E HN 1.264 nan 8.360 nan 0.000 0.366 46 G N 4.339 113.189 108.800 0.083 0.000 2.583 46 G HA2 -0.377 3.583 3.960 0.000 0.000 0.292 46 G HA3 -0.377 3.583 3.960 0.000 0.000 0.292 46 G C 0.319 175.316 174.900 0.163 0.000 1.203 46 G CA 0.393 45.584 45.100 0.153 0.000 0.987 46 G HN 0.670 nan 8.290 nan 0.000 0.554 47 D N 0.614 121.030 120.400 0.027 0.000 2.349 47 D HA 0.168 4.808 4.640 0.000 0.000 0.224 47 D C 0.453 176.648 176.300 -0.176 0.000 1.029 47 D CA 0.303 54.250 54.000 -0.088 0.000 0.879 47 D CB -0.047 40.593 40.800 -0.266 0.000 0.906 47 D HN 0.348 nan 8.370 nan 0.000 0.528 48 W N 0.267 121.542 121.300 -0.042 0.000 2.365 48 W HA 0.406 5.066 4.660 0.000 0.000 0.316 48 W C -0.029 176.438 176.519 -0.087 0.000 1.164 48 W CA -0.655 56.725 57.345 0.058 0.000 1.204 48 W CB 0.641 30.266 29.460 0.274 0.000 1.213 48 W HN -0.192 nan 8.180 nan 0.000 0.539 49 Y N 0.832 121.375 120.300 0.406 0.000 2.630 49 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 49 Y C 0.382 176.416 175.900 0.224 0.000 1.051 49 Y CA -1.016 57.278 58.100 0.324 0.000 1.121 49 Y CB 2.517 41.162 38.460 0.308 0.000 1.299 49 Y HN 0.207 nan 8.280 nan 0.000 0.498 50 T N -0.230 114.471 114.554 0.245 0.000 2.883 50 T HA 0.534 4.884 4.350 0.000 0.000 0.301 50 T C -2.371 172.342 174.700 0.020 0.000 1.158 50 T CA -0.521 61.497 62.100 -0.137 0.000 1.007 50 T CB 1.141 69.662 68.868 -0.579 0.000 1.186 50 T HN 0.769 nan 8.240 nan 0.000 0.499 51 H N 0.139 119.087 119.070 -0.203 0.000 3.086 51 H HA 0.522 5.078 4.556 0.000 0.000 0.353 51 H C -1.284 173.925 175.328 -0.199 0.000 1.134 51 H CA -0.289 55.684 56.048 -0.124 0.000 1.248 51 H CB 1.878 31.627 29.762 -0.022 0.000 1.878 51 H HN 0.582 nan 8.280 nan 0.000 0.527 52 T N 6.196 120.372 114.554 -0.631 0.000 2.749 52 T HA 0.386 4.736 4.350 0.000 0.000 0.287 52 T C 0.249 174.641 174.700 -0.512 0.000 0.970 52 T CA -0.539 61.286 62.100 -0.458 0.000 0.980 52 T CB 0.125 68.788 68.868 -0.341 0.000 0.924 52 T HN 0.365 nan 8.240 nan 0.000 0.456 53 I N 3.538 123.924 120.570 -0.307 0.000 2.371 53 I HA 0.239 4.409 4.170 0.000 0.000 0.290 53 I C 0.714 176.693 176.117 -0.230 0.000 1.028 53 I CA -0.642 60.474 61.300 -0.308 0.000 1.345 53 I CB 0.725 38.400 38.000 -0.542 0.000 1.407 53 I HN 0.379 nan 8.210 nan 0.000 0.501 54 E N 4.271 124.375 120.200 -0.160 0.000 2.277 54 E HA 0.306 4.656 4.350 0.000 0.000 0.274 54 E C 0.794 177.343 176.600 -0.085 0.000 1.022 54 E CA -0.027 56.306 56.400 -0.111 0.000 0.853 54 E CB 1.577 31.231 29.700 -0.077 0.000 1.086 54 E HN 0.879 nan 8.360 nan 0.000 0.397 55 G N 0.975 109.731 108.800 -0.073 0.000 2.176 55 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 55 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 55 G C -0.193 174.673 174.900 -0.057 0.000 1.024 55 G CA 0.346 45.415 45.100 -0.052 0.000 0.755 55 G HN 0.326 nan 8.290 nan 0.000 0.507 56 V N -0.298 119.564 119.914 -0.086 0.000 2.709 56 V HA 0.570 4.690 4.120 0.000 0.000 0.308 56 V C 0.653 176.682 176.094 -0.109 0.000 1.062 56 V CA -0.541 61.698 62.300 -0.101 0.000 0.901 56 V CB 1.824 33.555 31.823 -0.153 0.000 1.003 56 V HN 0.275 nan 8.190 nan 0.000 0.425 57 E N 1.957 122.100 120.200 -0.096 0.000 2.330 57 E HA 0.181 4.531 4.350 0.000 0.000 0.200 57 E C 0.337 176.843 176.600 -0.158 0.000 0.922 57 E CA 0.504 56.844 56.400 -0.101 0.000 0.935 57 E CB 1.084 30.750 29.700 -0.056 0.000 0.917 57 E HN 0.714 nan 8.360 nan 0.000 0.491 58 S N -0.320 115.277 115.700 -0.171 0.000 2.588 58 S HA 0.683 5.153 4.470 0.000 0.000 0.275 58 S C -0.675 173.760 174.600 -0.275 0.000 1.130 58 S CA -0.800 57.210 58.200 -0.317 0.000 0.855 58 S CB 2.693 65.765 63.200 -0.214 0.000 1.116 58 S HN -0.051 nan 8.310 nan 0.000 0.472 59 V N 0.482 120.142 119.914 -0.423 0.000 3.178 59 V HA 0.621 4.741 4.120 0.000 0.000 0.302 59 V C -1.486 174.418 176.094 -0.318 0.000 1.262 59 V CA -0.846 61.277 62.300 -0.295 0.000 1.030 59 V CB 2.450 34.098 31.823 -0.292 0.000 1.074 59 V HN 1.012 nan 8.190 nan 0.000 0.438 60 R N 2.725 123.015 120.500 -0.350 0.000 2.532 60 R HA 0.835 5.175 4.340 0.000 0.000 0.295 60 R C -1.506 174.562 176.300 -0.387 0.000 0.968 60 R CA -0.576 55.270 56.100 -0.423 0.000 0.916 60 R CB 1.796 31.601 30.300 -0.825 0.000 1.124 60 R HN 0.560 nan 8.270 nan 0.000 0.463 61 L N -0.310 120.816 121.223 -0.161 0.000 2.465 61 L HA 0.699 5.039 4.340 0.000 0.000 0.257 61 L C -1.679 175.171 176.870 -0.034 0.000 0.988 61 L CA -0.983 53.814 54.840 -0.071 0.000 0.827 61 L CB 1.513 43.485 42.059 -0.145 0.000 1.397 61 L HN 0.339 nan 8.230 nan 0.000 0.410 62 L N 1.734 122.973 121.223 0.027 0.000 2.401 62 L HA 0.678 5.018 4.340 0.000 0.000 0.266 62 L C -0.961 175.790 176.870 -0.199 0.000 0.991 62 L CA -0.063 54.789 54.840 0.021 0.000 0.818 62 L CB 2.013 44.334 42.059 0.436 0.000 1.321 62 L HN 0.476 nan 8.230 nan 0.000 0.413 63 F N 1.646 121.679 119.950 0.139 0.000 2.385 63 F HA 0.692 5.219 4.527 0.000 0.000 0.336 63 F C 0.421 176.362 175.800 0.234 0.000 1.100 63 F CA -0.506 57.474 58.000 -0.034 0.000 1.116 63 F CB 1.047 39.586 39.000 -0.769 0.000 1.166 63 F HN 0.386 nan 8.300 nan 0.000 0.511 64 K N 0.366 120.931 120.400 0.276 0.000 2.556 64 K HA 0.533 4.853 4.320 0.000 0.000 0.274 64 K C -1.861 174.708 176.600 -0.051 0.000 0.966 64 K CA -1.024 55.231 56.287 -0.054 0.000 0.865 64 K CB 2.257 34.475 32.500 -0.470 0.000 1.444 64 K HN 0.508 nan 8.250 nan 0.000 0.433 65 D N 0.149 120.341 120.400 -0.347 0.000 2.567 65 D HA 0.263 4.903 4.640 0.000 0.000 0.275 65 D C 0.588 176.678 176.300 -0.351 0.000 1.195 65 D CA -0.645 53.248 54.000 -0.178 0.000 1.087 65 D CB 0.698 41.427 40.800 -0.118 0.000 1.165 65 D HN 0.495 nan 8.370 nan 0.000 0.609 66 R N -0.559 119.764 120.500 -0.296 0.000 2.240 66 R HA 0.186 4.527 4.340 0.000 0.000 0.203 66 R C 1.412 177.573 176.300 -0.232 0.000 1.011 66 R CA 0.569 56.463 56.100 -0.342 0.000 1.007 66 R CB -0.364 29.791 30.300 -0.242 0.000 0.911 66 R HN 0.580 nan 8.270 nan 0.000 0.468 67 G N 0.598 109.280 108.800 -0.196 0.000 2.935 67 G HA2 -0.071 3.890 3.960 0.000 0.000 0.157 67 G HA3 -0.071 3.890 3.960 0.000 0.000 0.157 67 G C 0.821 175.630 174.900 -0.151 0.000 1.712 67 G CA 0.709 45.717 45.100 -0.153 0.000 1.071 67 G HN 0.274 nan 8.290 nan 0.000 0.539 68 T N -2.121 112.346 114.554 -0.145 0.000 3.044 68 T HA 0.201 4.551 4.350 0.000 0.000 0.260 68 T C 0.497 175.112 174.700 -0.142 0.000 1.019 68 T CA -0.370 61.678 62.100 -0.087 0.000 0.921 68 T CB -0.273 68.560 68.868 -0.059 0.000 1.053 68 T HN 0.294 nan 8.240 nan 0.000 0.533 69 N N 3.041 121.537 118.700 -0.340 0.000 2.454 69 N HA 0.330 5.071 4.740 0.000 0.000 0.260 69 N C -0.192 174.990 175.510 -0.547 0.000 1.218 69 N CA -0.022 52.662 53.050 -0.611 0.000 0.904 69 N CB 0.341 38.007 38.487 -1.369 0.000 1.065 69 N HN 0.653 nan 8.380 nan 0.000 0.462 70 Q N 1.076 120.787 119.800 -0.149 0.000 2.575 70 Q HA 0.477 4.817 4.340 0.000 0.000 0.290 70 Q C -1.970 174.440 176.000 0.684 0.000 0.963 70 Q CA -1.073 54.886 55.803 0.261 0.000 0.783 70 Q CB 1.727 30.704 28.738 0.399 0.000 1.467 70 Q HN 0.551 nan 8.270 nan 0.000 0.402 71 W N 2.979 124.653 121.300 0.625 0.000 3.036 71 W HA 0.418 5.078 4.660 0.000 0.000 0.337 71 W C -3.101 173.603 176.519 0.310 0.000 1.055 71 W CA -1.858 55.820 57.345 0.555 0.000 1.248 71 W CB 1.711 31.616 29.460 0.742 0.000 1.335 71 W HN 0.673 nan 8.180 nan 0.000 0.446 72 P HA 0.263 nan 4.420 nan 0.000 0.297 72 P C 0.471 177.911 177.300 0.232 0.000 1.303 72 P CA -0.002 63.330 63.100 0.386 0.000 0.753 72 P CB 1.127 32.869 31.700 0.069 0.000 1.281 73 G N -0.534 108.339 108.800 0.122 0.000 2.684 73 G HA2 0.242 4.202 3.960 0.000 0.000 0.255 73 G HA3 0.242 4.202 3.960 0.000 0.000 0.255 73 G C -2.355 172.545 174.900 0.000 0.000 1.219 73 G CA -0.980 44.155 45.100 0.059 0.000 0.901 73 G HN 0.341 nan 8.290 nan 0.000 0.548 74 P HA 0.120 nan 4.420 nan 0.000 0.258 74 P C 0.983 178.191 177.300 -0.152 0.000 1.172 74 P CA 1.732 64.748 63.100 -0.140 0.000 0.762 74 P CB 0.593 32.221 31.700 -0.119 0.000 0.764 75 G N 2.209 110.871 108.800 -0.231 0.000 2.234 75 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 75 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 75 G C 0.205 175.037 174.900 -0.113 0.000 0.987 75 G CA -0.277 44.706 45.100 -0.196 0.000 0.625 75 G HN 0.508 nan 8.290 nan 0.000 0.532 76 E N 1.717 121.876 120.200 -0.069 0.000 2.360 76 E HA 0.315 4.665 4.350 0.000 0.000 0.269 76 E C -2.053 174.548 176.600 0.001 0.000 1.022 76 E CA -1.500 54.887 56.400 -0.021 0.000 0.887 76 E CB 0.530 30.231 29.700 0.002 0.000 0.990 76 E HN 0.195 nan 8.360 nan 0.000 0.426 77 P HA -0.040 nan 4.420 nan 0.000 0.264 77 P C 0.134 177.484 177.300 0.085 0.000 1.183 77 P CA 0.258 63.434 63.100 0.128 0.000 0.763 77 P CB 0.461 32.228 31.700 0.112 0.000 0.807 78 G N 2.381 111.306 108.800 0.208 0.000 2.614 78 G HA2 0.173 4.133 3.960 0.000 0.000 0.239 78 G HA3 0.173 4.133 3.960 0.000 0.000 0.239 78 G C -0.521 174.356 174.900 -0.038 0.000 1.240 78 G CA -0.492 44.627 45.100 0.032 0.000 0.842 78 G HN 0.262 nan 8.290 nan 0.000 0.584 79 F N 0.125 120.127 119.950 0.086 0.000 2.608 79 F HA 0.166 4.693 4.527 0.000 0.000 0.380 79 F C 0.622 176.386 175.800 -0.059 0.000 1.083 79 F CA -0.246 57.788 58.000 0.056 0.000 1.266 79 F CB 0.175 39.262 39.000 0.146 0.000 1.076 79 F HN 0.296 nan 8.300 nan 0.000 0.574 80 F N 5.726 125.674 119.950 -0.004 0.000 2.427 80 F HA 0.549 5.076 4.527 0.000 0.000 0.352 80 F C 0.051 175.697 175.800 -0.256 0.000 1.100 80 F CA -0.568 57.353 58.000 -0.132 0.000 1.191 80 F CB 0.285 39.229 39.000 -0.094 0.000 1.128 80 F HN 0.459 nan 8.300 nan 0.000 0.533 81 R N 4.563 124.423 120.500 -1.068 0.000 2.692 81 R HA 0.299 4.639 4.340 0.000 0.000 0.269 81 R C -0.834 174.828 176.300 -1.063 0.000 1.030 81 R CA -0.532 54.971 56.100 -0.995 0.000 0.882 81 R CB 1.724 31.610 30.300 -0.689 0.000 1.250 81 R HN 0.714 nan 8.270 nan 0.000 0.465 82 D N -0.234 119.732 120.400 -0.724 0.000 1.959 82 D HA -0.173 4.467 4.640 0.000 0.000 0.238 82 D C -0.642 175.506 176.300 -0.254 0.000 1.038 82 D CA 1.966 55.695 54.000 -0.451 0.000 1.454 82 D CB -0.340 40.203 40.800 -0.429 0.000 1.425 82 D HN 0.716 nan 8.370 nan 0.000 0.702 83 Q N 0.676 120.319 119.800 -0.261 0.000 2.633 83 Q HA 0.476 4.816 4.340 0.000 0.000 0.289 83 Q C -1.735 174.192 176.000 -0.121 0.000 0.940 83 Q CA -0.847 54.867 55.803 -0.147 0.000 0.785 83 Q CB 1.094 29.785 28.738 -0.079 0.000 1.467 83 Q HN -0.056 nan 8.270 nan 0.000 0.401 84 D N 0.360 120.735 120.400 -0.042 0.000 2.400 84 D HA 0.420 5.061 4.640 0.000 0.000 0.238 84 D C 0.483 176.876 176.300 0.155 0.000 1.157 84 D CA 1.514 55.538 54.000 0.039 0.000 0.889 84 D CB 0.867 41.707 40.800 0.066 0.000 1.199 84 D HN 0.864 nan 8.370 nan 0.000 0.436 85 G N 0.756 109.757 108.800 0.335 0.000 3.669 85 G HA2 0.076 4.037 3.960 0.000 0.000 0.230 85 G HA3 0.076 4.037 3.960 0.000 0.000 0.230 85 G C -1.463 173.757 174.900 0.532 0.000 2.671 85 G CA -0.912 44.448 45.100 0.434 0.000 0.975 85 G HN 0.253 nan 8.290 nan 0.000 0.448 86 W N 0.150 121.788 121.300 0.564 0.000 2.538 86 W HA 0.754 5.414 4.660 0.000 0.000 0.322 86 W C -0.750 175.920 176.519 0.252 0.000 1.028 86 W CA -1.476 56.080 57.345 0.352 0.000 1.228 86 W CB 1.500 30.952 29.460 -0.014 0.000 1.356 86 W HN 0.137 nan 8.180 nan 0.000 0.452 87 F N 5.508 125.497 119.950 0.065 0.000 2.499 87 F HA 0.292 4.819 4.527 0.000 0.000 0.333 87 F C 0.125 175.685 175.800 -0.400 0.000 1.138 87 F CA -0.928 56.706 58.000 -0.610 0.000 0.945 87 F CB 1.113 39.166 39.000 -1.577 0.000 1.181 87 F HN 0.376 nan 8.300 nan 0.000 0.435 88 D N 2.871 122.653 120.400 -1.029 0.000 2.720 88 D HA 0.345 4.986 4.640 0.000 0.000 0.285 88 D C 1.100 176.778 176.300 -1.037 0.000 1.359 88 D CA 0.256 53.706 54.000 -0.916 0.000 0.818 88 D CB 0.406 40.973 40.800 -0.388 0.000 1.108 88 D HN 0.837 nan 8.370 nan 0.000 0.474 89 G N -0.238 107.368 108.800 -1.990 0.000 2.307 89 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 89 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 89 G C -0.013 174.414 174.900 -0.788 0.000 1.005 89 G CA -0.175 44.322 45.100 -1.006 0.000 0.634 89 G HN 0.352 nan 8.290 nan 0.000 0.496 90 E N -1.095 118.558 120.200 -0.911 0.000 2.433 90 E HA 0.561 4.911 4.350 0.000 0.000 0.273 90 E C -1.189 174.958 176.600 -0.756 0.000 0.950 90 E CA -0.915 55.168 56.400 -0.528 0.000 0.796 90 E CB 1.183 30.728 29.700 -0.258 0.000 1.330 90 E HN 0.222 nan 8.360 nan 0.000 0.455 91 W N 0.886 121.963 121.300 -0.372 0.000 2.381 91 W HA 0.323 4.983 4.660 0.000 0.000 0.329 91 W C 0.473 176.627 176.519 -0.608 0.000 1.157 91 W CA 0.050 57.259 57.345 -0.226 0.000 1.240 91 W CB 0.854 30.299 29.460 -0.024 0.000 1.199 91 W HN 0.245 nan 8.180 nan 0.000 0.579 92 H N 1.068 120.404 119.070 0.443 0.000 2.974 92 H HA 0.131 4.687 4.556 0.000 0.000 0.366 92 H C 0.667 176.185 175.328 0.316 0.000 1.155 92 H CA -0.645 55.557 56.048 0.258 0.000 1.186 92 H CB 1.244 31.057 29.762 0.084 0.000 1.799 92 H HN 0.308 nan 8.280 nan 0.000 0.541 93 V N -0.964 119.130 119.914 0.299 0.000 2.407 93 V HA -0.102 4.018 4.120 0.000 0.000 0.248 93 V C 0.537 176.793 176.094 0.270 0.000 1.055 93 V CA 1.467 63.916 62.300 0.248 0.000 1.049 93 V CB -0.232 31.669 31.823 0.129 0.000 0.662 93 V HN 0.588 nan 8.190 nan 0.000 0.455 94 D N -0.574 119.867 120.400 0.068 0.000 2.477 94 D HA 0.410 5.050 4.640 0.000 0.000 0.234 94 D C -0.231 175.535 176.300 -0.891 0.000 1.048 94 D CA -0.731 53.092 54.000 -0.295 0.000 0.959 94 D CB 2.262 42.926 40.800 -0.228 0.000 1.408 94 D HN 0.220 nan 8.370 nan 0.000 0.496 95 R N 1.415 120.805 120.500 -1.850 0.000 2.484 95 R HA 0.191 4.531 4.340 0.000 0.000 0.293 95 R C -2.044 173.655 176.300 -1.002 0.000 1.023 95 R CA -0.475 54.402 56.100 -2.039 0.000 1.037 95 R CB -0.055 28.684 30.300 -2.602 0.000 0.951 95 R HN 0.085 nan 8.270 nan 0.000 0.418 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.776 63.100 -0.540 0.000 0.800 96 P CB 0.000 31.381 31.700 -0.532 0.000 0.726