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 2wwl_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 I N -2.424 118.148 120.570 0.002 0.000 3.419 3 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 3 I C 0.366 176.484 176.117 0.002 0.000 1.268 3 I CA 0.310 61.611 61.300 0.002 0.000 1.414 3 I CB 0.010 38.011 38.000 0.002 0.000 1.074 3 I HN -0.249 nan 8.210 nan 0.000 0.457 4 K N 2.087 122.488 120.400 0.002 0.000 2.380 4 K HA 0.154 4.474 4.320 -0.000 0.000 0.267 4 K C 1.154 177.755 176.600 0.002 0.000 0.990 4 K CA 0.166 56.454 56.287 0.002 0.000 0.946 4 K CB 0.940 33.441 32.500 0.002 0.000 0.937 4 K HN 0.103 nan 8.250 nan 0.000 0.491 5 S N 1.506 117.208 115.700 0.002 0.000 2.338 5 S HA -0.162 4.308 4.470 -0.000 0.000 0.218 5 S C 1.758 176.360 174.600 0.003 0.000 1.032 5 S CA 1.433 59.635 58.200 0.003 0.000 0.999 5 S CB -0.226 62.975 63.200 0.002 0.000 0.905 5 S HN 0.751 nan 8.310 nan 0.000 0.439 6 A N 1.409 124.231 122.820 0.003 0.000 2.259 6 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 6 A C 1.831 179.418 177.584 0.004 0.000 1.178 6 A CA 0.833 52.872 52.037 0.003 0.000 0.734 6 A CB -0.476 18.526 19.000 0.003 0.000 0.774 6 A HN 0.317 nan 8.150 nan 0.000 0.481 7 K N 1.302 121.704 120.400 0.004 0.000 2.365 7 K HA -0.131 4.189 4.320 -0.000 0.000 0.199 7 K C 1.725 178.328 176.600 0.005 0.000 1.045 7 K CA 1.306 57.596 56.287 0.004 0.000 0.962 7 K CB -0.178 32.325 32.500 0.003 0.000 0.759 7 K HN 0.731 nan 8.250 nan 0.000 0.469 8 K N 0.301 120.704 120.400 0.005 0.000 2.360 8 K HA -0.189 4.131 4.320 -0.000 0.000 0.201 8 K C 1.834 178.438 176.600 0.007 0.000 1.046 8 K CA 1.091 57.382 56.287 0.006 0.000 0.940 8 K CB -0.181 32.322 32.500 0.005 0.000 0.748 8 K HN -0.103 nan 8.250 nan 0.000 0.465 9 R N 1.277 121.781 120.500 0.007 0.000 2.159 9 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 9 R C 2.115 178.421 176.300 0.009 0.000 1.131 9 R CA 1.505 57.610 56.100 0.008 0.000 0.982 9 R CB -0.672 29.632 30.300 0.007 0.000 0.868 9 R HN 0.419 nan 8.270 nan 0.000 0.453 10 A N 0.527 123.352 122.820 0.008 0.000 1.940 10 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 10 A C 2.125 179.715 177.584 0.010 0.000 1.176 10 A CA 1.759 53.801 52.037 0.009 0.000 0.631 10 A CB -0.615 18.389 19.000 0.007 0.000 0.814 10 A HN 0.405 nan 8.150 nan 0.000 0.446 11 I N -0.660 119.916 120.570 0.009 0.000 2.361 11 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 11 I C 2.654 178.779 176.117 0.013 0.000 1.133 11 I CA 1.360 62.666 61.300 0.010 0.000 1.413 11 I CB -0.562 37.444 38.000 0.008 0.000 1.073 11 I HN 0.427 nan 8.210 nan 0.000 0.424 12 Q N 0.294 120.103 119.800 0.014 0.000 2.049 12 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 12 Q C 2.469 178.482 176.000 0.022 0.000 0.971 12 Q CA 1.600 57.414 55.803 0.018 0.000 0.833 12 Q CB -0.265 28.482 28.738 0.015 0.000 0.896 12 Q HN 0.406 nan 8.270 nan 0.000 0.434 13 S N 0.871 116.583 115.700 0.019 0.000 2.380 13 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 13 S C 1.889 176.503 174.600 0.024 0.000 1.043 13 S CA 1.811 60.024 58.200 0.021 0.000 1.038 13 S CB -0.095 63.115 63.200 0.016 0.000 0.872 13 S HN 0.292 nan 8.310 nan 0.000 0.456 14 E N 1.060 121.273 120.200 0.021 0.000 2.072 14 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 14 E C 2.044 178.659 176.600 0.026 0.000 0.985 14 E CA 1.388 57.800 56.400 0.020 0.000 0.801 14 E CB -0.221 29.487 29.700 0.014 0.000 0.750 14 E HN 0.549 nan 8.360 nan 0.000 0.452 15 K N 0.118 120.535 120.400 0.028 0.000 2.113 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 15 K C 2.144 178.785 176.600 0.069 0.000 1.047 15 K CA 1.231 57.540 56.287 0.038 0.000 0.928 15 K CB -0.270 32.252 32.500 0.037 0.000 0.716 15 K HN 0.177 nan 8.250 nan 0.000 0.446 16 A N 1.814 124.673 122.820 0.065 0.000 1.845 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 16 A C 2.195 179.828 177.584 0.082 0.000 1.195 16 A CA 1.543 53.624 52.037 0.074 0.000 0.616 16 A CB -0.549 18.479 19.000 0.046 0.000 0.832 16 A HN 0.235 nan 8.150 nan 0.000 0.443 17 R N -0.128 120.406 120.500 0.057 0.000 2.083 17 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 17 R C 2.155 178.488 176.300 0.055 0.000 1.137 17 R CA 1.881 58.011 56.100 0.049 0.000 0.951 17 R CB -0.270 30.050 30.300 0.033 0.000 0.851 17 R HN 0.517 nan 8.270 nan 0.000 0.434 18 K N -1.345 119.084 120.400 0.047 0.000 2.113 18 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 18 K C 1.978 178.610 176.600 0.053 0.000 1.047 18 K CA 1.945 58.249 56.287 0.028 0.000 0.928 18 K CB -0.206 32.296 32.500 0.002 0.000 0.716 18 K HN 0.469 nan 8.250 nan 0.000 0.446 19 H N -0.148 118.929 119.070 0.011 0.000 2.361 19 H HA 0.035 4.591 4.556 -0.000 0.000 0.308 19 H C 1.750 177.088 175.328 0.016 0.000 1.053 19 H CA 0.967 57.023 56.048 0.013 0.000 1.377 19 H CB 0.332 30.102 29.762 0.014 0.000 1.434 19 H HN 0.137 nan 8.280 nan 0.000 0.548 20 N N 0.699 119.505 118.700 0.177 0.000 2.094 20 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 20 N C 1.919 177.477 175.510 0.079 0.000 1.023 20 N CA 1.427 54.527 53.050 0.084 0.000 0.857 20 N CB -0.260 38.260 38.487 0.055 0.000 1.013 20 N HN 0.408 nan 8.380 nan 0.000 0.426 21 A N 0.565 123.429 122.820 0.074 0.000 1.870 21 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 21 A C 2.321 179.936 177.584 0.052 0.000 1.224 21 A CA 2.456 54.523 52.037 0.050 0.000 0.650 21 A CB -1.224 17.796 19.000 0.035 0.000 0.836 21 A HN 0.326 nan 8.150 nan 0.000 0.454 22 S N -0.196 115.547 115.700 0.073 0.000 2.374 22 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 22 S C 2.023 176.667 174.600 0.074 0.000 1.037 22 S CA 1.462 59.702 58.200 0.068 0.000 1.024 22 S CB -0.403 62.854 63.200 0.094 0.000 0.861 22 S HN 0.588 nan 8.310 nan 0.000 0.456 23 R N 1.402 121.964 120.500 0.102 0.000 2.092 23 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 23 R C 2.244 178.576 176.300 0.054 0.000 1.119 23 R CA 0.968 57.113 56.100 0.076 0.000 0.970 23 R CB -0.579 29.749 30.300 0.047 0.000 0.864 23 R HN 0.443 nan 8.270 nan 0.000 0.440 24 R N 0.216 120.742 120.500 0.043 0.000 2.073 24 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 24 R C 2.508 178.816 176.300 0.013 0.000 1.120 24 R CA 1.268 57.388 56.100 0.033 0.000 0.967 24 R CB -0.318 30.001 30.300 0.032 0.000 0.862 24 R HN 0.125 nan 8.270 nan 0.000 0.436 25 S N 0.784 116.482 115.700 -0.003 0.000 2.359 25 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 25 S C 1.925 176.464 174.600 -0.102 0.000 1.039 25 S CA 1.518 59.694 58.200 -0.040 0.000 1.042 25 S CB -0.105 63.072 63.200 -0.040 0.000 0.915 25 S HN 0.168 nan 8.310 nan 0.000 0.439 26 M N 0.390 119.927 119.600 -0.105 0.000 2.308 26 M HA -0.253 4.227 4.480 -0.000 0.000 0.257 26 M C 2.434 178.589 176.300 -0.241 0.000 1.070 26 M CA 2.428 57.603 55.300 -0.208 0.000 1.080 26 M CB -0.454 32.179 32.600 0.055 0.000 1.274 26 M HN 0.420 nan 8.290 nan 0.000 0.434 27 M N -0.143 119.480 119.600 0.039 0.000 2.077 27 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 27 M C 2.105 178.441 176.300 0.059 0.000 1.070 27 M CA 1.894 57.285 55.300 0.151 0.000 1.125 27 M CB -0.687 31.979 32.600 0.109 0.000 1.339 27 M HN 0.193 nan 8.290 nan 0.000 0.409 28 R N -0.905 119.594 120.500 -0.001 0.000 2.154 28 R HA -0.174 4.166 4.340 -0.000 0.000 0.248 28 R C 1.929 178.210 176.300 -0.032 0.000 1.155 28 R CA 2.109 58.200 56.100 -0.015 0.000 0.979 28 R CB -0.479 29.813 30.300 -0.013 0.000 0.869 28 R HN 0.484 nan 8.270 nan 0.000 0.452 29 T N -0.369 114.119 114.554 -0.110 0.000 2.953 29 T HA 0.050 4.400 4.350 -0.000 0.000 0.247 29 T C 1.458 176.113 174.700 -0.075 0.000 1.029 29 T CA 0.666 62.678 62.100 -0.148 0.000 1.144 29 T CB -0.157 68.541 68.868 -0.283 0.000 0.870 29 T HN 0.136 nan 8.240 nan 0.000 0.446 30 F N 1.028 120.983 119.950 0.007 0.000 2.216 30 F HA 0.012 4.539 4.527 0.000 0.000 0.300 30 F C 2.208 178.013 175.800 0.009 0.000 1.085 30 F CA 0.496 58.497 58.000 0.002 0.000 1.326 30 F CB -0.243 38.747 39.000 -0.016 0.000 1.027 30 F HN 0.085 nan 8.300 nan 0.000 0.497 31 I N 0.343 121.037 120.570 0.206 0.000 2.315 31 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 31 I C 2.209 178.448 176.117 0.202 0.000 1.117 31 I CA 1.274 62.650 61.300 0.126 0.000 1.404 31 I CB -0.177 37.859 38.000 0.060 0.000 1.071 31 I HN -0.008 nan 8.210 nan 0.000 0.419 32 K N 1.127 121.656 120.400 0.214 0.000 2.147 32 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 32 K C 1.851 178.559 176.600 0.181 0.000 1.049 32 K CA 1.174 57.601 56.287 0.232 0.000 0.936 32 K CB -0.337 32.228 32.500 0.108 0.000 0.722 32 K HN 0.469 nan 8.250 nan 0.000 0.446 33 K N 0.784 121.267 120.400 0.139 0.000 2.280 33 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 33 K C 2.060 178.720 176.600 0.100 0.000 1.047 33 K CA 0.952 57.309 56.287 0.118 0.000 0.942 33 K CB -0.105 32.478 32.500 0.139 0.000 0.739 33 K HN -0.072 nan 8.250 nan 0.000 0.457 34 V N 0.124 120.085 119.914 0.078 0.000 2.446 34 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 34 V C 1.764 177.859 176.094 0.000 0.000 1.039 34 V CA 1.290 63.596 62.300 0.011 0.000 1.045 34 V CB -0.641 31.153 31.823 -0.049 0.000 0.681 34 V HN 0.146 nan 8.190 nan 0.000 0.459 35 Y N 1.149 121.471 120.300 0.037 0.000 2.333 35 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 35 Y C 2.491 178.401 175.900 0.017 0.000 1.144 35 Y CA 0.769 58.881 58.100 0.019 0.000 1.228 35 Y CB -1.037 37.429 38.460 0.011 0.000 0.985 35 Y HN 0.183 nan 8.280 nan 0.000 0.542 36 A N 0.596 123.519 122.820 0.172 0.000 1.859 36 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 36 A C 2.507 180.136 177.584 0.075 0.000 1.209 36 A CA 2.525 54.621 52.037 0.099 0.000 0.639 36 A CB -1.468 17.578 19.000 0.077 0.000 0.835 36 A HN 0.409 nan 8.150 nan 0.000 0.450 37 A N -1.163 121.693 122.820 0.060 0.000 2.139 37 A HA -0.052 4.268 4.320 -0.000 0.000 0.221 37 A C 1.879 179.485 177.584 0.036 0.000 1.159 37 A CA 1.743 53.804 52.037 0.040 0.000 0.662 37 A CB -0.511 18.507 19.000 0.030 0.000 0.796 37 A HN 0.454 nan 8.150 nan 0.000 0.463 38 I N 0.223 120.825 120.570 0.054 0.000 2.368 38 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 38 I C 2.611 178.762 176.117 0.057 0.000 1.076 38 I CA 1.533 62.866 61.300 0.054 0.000 1.397 38 I CB -1.704 36.349 38.000 0.089 0.000 1.141 38 I HN 0.689 nan 8.210 nan 0.000 0.430 39 E N 1.798 122.041 120.200 0.072 0.000 2.106 39 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 39 E C 1.987 178.608 176.600 0.035 0.000 0.984 39 E CA 1.471 57.903 56.400 0.052 0.000 0.806 39 E CB -0.305 29.426 29.700 0.051 0.000 0.750 39 E HN 0.333 nan 8.360 nan 0.000 0.458 40 A N 0.882 123.723 122.820 0.036 0.000 2.169 40 A HA 0.306 4.626 4.320 -0.000 0.000 0.212 40 A C 1.910 179.506 177.584 0.021 0.000 1.153 40 A CA 0.813 52.865 52.037 0.026 0.000 0.756 40 A CB -0.371 18.645 19.000 0.026 0.000 0.813 40 A HN 0.563 nan 8.150 nan 0.000 0.471 41 G N -0.343 108.470 108.800 0.022 0.000 2.132 41 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.228 41 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.228 41 G C -0.551 174.357 174.900 0.014 0.000 1.000 41 G CA 0.143 45.253 45.100 0.016 0.000 0.693 41 G HN 0.399 nan 8.290 nan 0.000 0.515 42 D N 0.960 121.370 120.400 0.016 0.000 2.494 42 D HA 0.306 4.946 4.640 -0.000 0.000 0.217 42 D C 1.698 178.005 176.300 0.013 0.000 1.153 42 D CA -0.467 53.542 54.000 0.015 0.000 0.954 42 D CB 0.890 41.701 40.800 0.018 0.000 1.034 42 D HN 0.092 nan 8.370 nan 0.000 0.518 43 K N 1.241 121.646 120.400 0.008 0.000 2.044 43 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 43 K C 1.738 178.342 176.600 0.006 0.000 1.049 43 K CA 0.885 57.175 56.287 0.004 0.000 0.927 43 K CB -0.415 32.087 32.500 0.002 0.000 0.713 43 K HN 0.337 nan 8.250 nan 0.000 0.443 44 A N 1.631 124.457 122.820 0.009 0.000 1.828 44 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 44 A C 2.503 180.098 177.584 0.018 0.000 1.203 44 A CA 2.614 54.658 52.037 0.012 0.000 0.614 44 A CB -1.148 17.858 19.000 0.011 0.000 0.844 44 A HN 0.302 nan 8.150 nan 0.000 0.445 45 A N -0.185 122.646 122.820 0.019 0.000 1.929 45 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 45 A C 2.536 180.139 177.584 0.032 0.000 1.211 45 A CA 3.248 55.300 52.037 0.024 0.000 0.657 45 A CB -1.375 17.639 19.000 0.025 0.000 0.827 45 A HN 1.411 nan 8.150 nan 0.000 0.462 46 A N -1.090 121.745 122.820 0.026 0.000 1.869 46 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 46 A C 2.186 179.806 177.584 0.060 0.000 1.203 46 A CA 2.333 54.384 52.037 0.024 0.000 0.638 46 A CB -0.847 18.149 19.000 -0.005 0.000 0.831 46 A HN 0.743 nan 8.150 nan 0.000 0.450 47 Q N -0.656 119.179 119.800 0.057 0.000 1.900 47 Q HA -0.288 4.052 4.340 -0.000 0.000 0.219 47 Q C 2.045 178.111 176.000 0.110 0.000 1.012 47 Q CA 2.264 58.124 55.803 0.096 0.000 0.876 47 Q CB -0.206 28.566 28.738 0.057 0.000 0.952 47 Q HN 0.503 nan 8.270 nan 0.000 0.419 48 K N 0.142 120.574 120.400 0.054 0.000 2.097 48 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 48 K C 1.965 178.571 176.600 0.010 0.000 1.052 48 K CA 1.782 58.084 56.287 0.025 0.000 0.932 48 K CB -1.118 31.390 32.500 0.014 0.000 0.716 48 K HN 0.449 nan 8.250 nan 0.000 0.455 49 A N 0.941 123.781 122.820 0.033 0.000 1.898 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 49 A C 2.139 179.733 177.584 0.017 0.000 1.181 49 A CA 1.166 53.218 52.037 0.026 0.000 0.620 49 A CB -0.674 18.355 19.000 0.050 0.000 0.819 49 A HN 0.271 nan 8.150 nan 0.000 0.442 50 F N 1.929 121.841 119.950 -0.063 0.000 2.069 50 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 50 F C 1.912 177.666 175.800 -0.076 0.000 1.113 50 F CA 2.131 60.086 58.000 -0.076 0.000 1.214 50 F CB -0.939 38.016 39.000 -0.074 0.000 0.978 50 F HN 0.385 nan 8.300 nan 0.000 0.474 51 N N 0.099 118.644 118.700 -0.258 0.000 2.137 51 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 51 N C 1.693 177.029 175.510 -0.290 0.000 1.017 51 N CA 1.391 54.267 53.050 -0.290 0.000 0.859 51 N CB -0.498 37.925 38.487 -0.106 0.000 1.002 51 N HN 0.633 nan 8.380 nan 0.000 0.428 52 E N 1.073 121.133 120.200 -0.232 0.000 2.268 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 52 E C 1.648 178.034 176.600 -0.356 0.000 0.995 52 E CA 1.061 57.311 56.400 -0.250 0.000 0.836 52 E CB -0.148 29.436 29.700 -0.193 0.000 0.763 52 E HN 0.526 nan 8.360 nan 0.000 0.491 53 M N -0.765 118.601 119.600 -0.390 0.000 2.308 53 M HA 0.219 4.699 4.480 -0.000 0.000 0.269 53 M C 1.856 177.939 176.300 -0.362 0.000 1.040 53 M CA 0.574 55.628 55.300 -0.411 0.000 1.024 53 M CB 0.516 32.943 32.600 -0.288 0.000 1.465 53 M HN -0.003 nan 8.290 nan 0.000 0.517 54 Q N 1.319 120.825 119.800 -0.490 0.000 2.061 54 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 54 Q C -0.847 174.989 176.000 -0.275 0.000 0.984 54 Q CA 2.075 57.578 55.803 -0.501 0.000 0.846 54 Q CB -0.985 27.298 28.738 -0.758 0.000 0.902 54 Q HN 0.381 nan 8.270 nan 0.000 0.421 55 P HA -0.106 nan 4.420 nan 0.000 0.213 55 P C 1.116 178.340 177.300 -0.125 0.000 1.170 55 P CA 1.173 64.183 63.100 -0.150 0.000 0.889 55 P CB -0.070 31.544 31.700 -0.144 0.000 0.782 56 I N -0.710 119.763 120.570 -0.161 0.000 2.074 56 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 56 I C 2.362 178.450 176.117 -0.048 0.000 1.037 56 I CA 1.672 62.900 61.300 -0.120 0.000 1.301 56 I CB -1.220 36.652 38.000 -0.214 0.000 1.016 56 I HN -0.160 nan 8.210 nan 0.000 0.400 57 V N 1.247 121.138 119.914 -0.038 0.000 2.370 57 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 57 V C 1.979 178.082 176.094 0.014 0.000 1.068 57 V CA 2.623 64.932 62.300 0.016 0.000 1.061 57 V CB -0.601 31.242 31.823 0.033 0.000 0.656 57 V HN 0.438 nan 8.190 nan 0.000 0.455 58 D N -0.273 120.119 120.400 -0.013 0.000 2.097 58 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 58 D C 2.335 178.630 176.300 -0.009 0.000 0.984 58 D CA 1.503 55.498 54.000 -0.009 0.000 0.826 58 D CB -0.357 40.430 40.800 -0.022 0.000 0.973 58 D HN 0.518 nan 8.370 nan 0.000 0.460 59 R N 0.652 121.142 120.500 -0.018 0.000 2.080 59 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 59 R C 2.386 178.683 176.300 -0.005 0.000 1.137 59 R CA 1.216 57.309 56.100 -0.013 0.000 0.943 59 R CB -0.477 29.813 30.300 -0.017 0.000 0.846 59 R HN 0.348 nan 8.270 nan 0.000 0.431 60 Q N 0.319 120.119 119.800 -0.000 0.000 2.197 60 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 60 Q C 2.220 178.221 176.000 0.003 0.000 0.984 60 Q CA 1.634 57.438 55.803 0.001 0.000 0.869 60 Q CB -0.245 28.500 28.738 0.011 0.000 0.906 60 Q HN 0.427 nan 8.270 nan 0.000 0.426 61 A N 1.159 123.982 122.820 0.004 0.000 1.873 61 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 61 A C 2.347 179.948 177.584 0.028 0.000 1.186 61 A CA 1.440 53.483 52.037 0.011 0.000 0.616 61 A CB -0.763 18.242 19.000 0.008 0.000 0.823 61 A HN 0.393 nan 8.150 nan 0.000 0.442 62 A N -0.006 122.824 122.820 0.016 0.000 1.883 62 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 62 A C 2.112 179.705 177.584 0.016 0.000 1.186 62 A CA 1.955 54.002 52.037 0.015 0.000 0.624 62 A CB -0.493 18.510 19.000 0.006 0.000 0.822 62 A HN 0.547 nan 8.150 nan 0.000 0.444 63 K N -2.037 118.369 120.400 0.010 0.000 1.991 63 K HA 0.004 4.324 4.320 -0.000 0.000 0.212 63 K C 1.401 178.012 176.600 0.017 0.000 1.049 63 K CA 1.376 57.666 56.287 0.005 0.000 0.932 63 K CB -0.253 32.242 32.500 -0.009 0.000 0.717 63 K HN 0.719 nan 8.250 nan 0.000 0.441 64 G N -0.855 107.966 108.800 0.035 0.000 2.559 64 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.202 64 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.202 64 G C 0.815 175.773 174.900 0.097 0.000 0.992 64 G CA 0.024 45.168 45.100 0.074 0.000 0.764 64 G HN 0.091 nan 8.290 nan 0.000 0.525 65 L N 0.172 121.422 121.223 0.045 0.000 2.042 65 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 65 L C 2.447 179.340 176.870 0.038 0.000 1.076 65 L CA 1.178 56.036 54.840 0.029 0.000 0.749 65 L CB -0.506 41.545 42.059 -0.013 0.000 0.893 65 L HN 0.199 nan 8.230 nan 0.000 0.432 66 I N -1.671 118.889 120.570 -0.017 0.000 3.790 66 I HA 0.079 4.249 4.170 -0.000 0.000 0.305 66 I C 0.170 176.013 176.117 -0.456 0.000 1.253 66 I CA 0.248 61.448 61.300 -0.166 0.000 1.355 66 I CB -0.770 37.179 38.000 -0.084 0.000 1.137 66 I HN 0.471 nan 8.210 nan 0.000 0.435 67 H N -0.195 118.882 119.070 0.011 0.000 4.498 67 H HA -0.192 4.363 4.556 -0.000 0.000 0.261 67 H C 0.726 176.054 175.328 -0.000 0.000 0.570 67 H CA 0.487 56.536 56.048 0.001 0.000 0.709 67 H CB -1.037 28.723 29.762 -0.004 0.000 1.040 67 H HN -0.021 nan 8.280 nan 0.000 0.305 68 K N 1.109 121.594 120.400 0.143 0.000 2.034 68 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 68 K C 1.451 178.092 176.600 0.069 0.000 1.051 68 K CA 2.115 58.450 56.287 0.078 0.000 0.931 68 K CB -0.240 32.298 32.500 0.064 0.000 0.715 68 K HN 0.620 nan 8.250 nan 0.000 0.446 69 N N 0.396 119.172 118.700 0.126 0.000 2.415 69 N HA -0.076 4.664 4.740 -0.000 0.000 0.176 69 N C 1.594 177.121 175.510 0.028 0.000 1.042 69 N CA 0.617 53.714 53.050 0.078 0.000 0.902 69 N CB 0.269 38.816 38.487 0.099 0.000 0.986 69 N HN 0.243 nan 8.380 nan 0.000 0.447 70 K N 1.434 121.831 120.400 -0.004 0.000 2.044 70 K HA 0.125 4.445 4.320 -0.000 0.000 0.204 70 K C 1.965 178.380 176.600 -0.309 0.000 1.045 70 K CA 0.756 56.913 56.287 -0.217 0.000 0.951 70 K CB -0.010 32.246 32.500 -0.407 0.000 0.738 70 K HN -0.045 nan 8.250 nan 0.000 0.443 71 A N 1.352 124.085 122.820 -0.144 0.000 2.024 71 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 71 A C 2.243 179.856 177.584 0.047 0.000 1.164 71 A CA 1.748 53.793 52.037 0.013 0.000 0.643 71 A CB -0.745 18.280 19.000 0.043 0.000 0.806 71 A HN 0.517 nan 8.150 nan 0.000 0.451 72 A N 0.202 123.023 122.820 0.002 0.000 1.869 72 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 72 A C 2.256 179.861 177.584 0.034 0.000 1.203 72 A CA 2.133 54.184 52.037 0.022 0.000 0.638 72 A CB -0.572 18.434 19.000 0.011 0.000 0.831 72 A HN 0.579 nan 8.150 nan 0.000 0.450 73 R N -1.700 118.793 120.500 -0.011 0.000 2.092 73 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 73 R C 2.093 178.457 176.300 0.107 0.000 1.119 73 R CA 1.409 57.517 56.100 0.012 0.000 0.970 73 R CB -0.419 29.849 30.300 -0.054 0.000 0.864 73 R HN 0.691 nan 8.270 nan 0.000 0.440 74 H N 0.320 119.420 119.070 0.050 0.000 2.426 74 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 74 H C 1.753 177.121 175.328 0.067 0.000 1.107 74 H CA 1.721 57.808 56.048 0.064 0.000 1.298 74 H CB -0.048 29.754 29.762 0.067 0.000 1.377 74 H HN 0.273 nan 8.280 nan 0.000 0.519 75 K N 0.303 120.825 120.400 0.203 0.000 2.211 75 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 75 K C 2.282 178.935 176.600 0.088 0.000 1.052 75 K CA 0.611 57.011 56.287 0.188 0.000 0.973 75 K CB 0.253 32.862 32.500 0.183 0.000 0.766 75 K HN 0.142 nan 8.250 nan 0.000 0.466 76 A N 1.915 124.774 122.820 0.065 0.000 1.835 76 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 76 A C 1.655 179.233 177.584 -0.010 0.000 1.199 76 A CA 2.060 54.109 52.037 0.020 0.000 0.615 76 A CB -1.129 17.887 19.000 0.027 0.000 0.838 76 A HN 0.508 nan 8.150 nan 0.000 0.444 77 N N 0.130 118.848 118.700 0.031 0.000 2.049 77 N HA -0.218 4.522 4.740 -0.000 0.000 0.198 77 N C 1.633 177.104 175.510 -0.064 0.000 1.030 77 N CA 1.755 54.821 53.050 0.026 0.000 0.870 77 N CB -0.496 38.055 38.487 0.107 0.000 1.045 77 N HN 0.457 nan 8.380 nan 0.000 0.434 78 L N 0.403 121.554 121.223 -0.121 0.000 1.956 78 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 78 L C 2.383 178.987 176.870 -0.444 0.000 1.073 78 L CA 1.566 56.232 54.840 -0.291 0.000 0.762 78 L CB -0.956 41.004 42.059 -0.165 0.000 0.889 78 L HN 0.300 nan 8.230 nan 0.000 0.433 79 T N -0.244 113.979 114.554 -0.552 0.000 2.759 79 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 79 T C 1.919 176.433 174.700 -0.310 0.000 1.042 79 T CA 1.265 63.005 62.100 -0.600 0.000 1.140 79 T CB -0.407 68.192 68.868 -0.449 0.000 0.864 79 T HN 0.485 nan 8.240 nan 0.000 0.455 80 A N 1.678 124.383 122.820 -0.192 0.000 1.892 80 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 80 A C 2.394 179.918 177.584 -0.099 0.000 1.188 80 A CA 1.450 53.419 52.037 -0.113 0.000 0.631 80 A CB -0.619 18.346 19.000 -0.058 0.000 0.822 80 A HN 0.333 nan 8.150 nan 0.000 0.447 81 Q N 0.075 119.808 119.800 -0.112 0.000 2.029 81 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 81 Q C 2.235 178.173 176.000 -0.102 0.000 0.999 81 Q CA 2.058 57.807 55.803 -0.089 0.000 0.857 81 Q CB -0.874 27.803 28.738 -0.102 0.000 0.926 81 Q HN 0.962 nan 8.270 nan 0.000 0.415 82 I N -1.697 118.776 120.570 -0.161 0.000 2.614 82 I HA -0.155 4.015 4.170 -0.000 0.000 0.258 82 I C 1.253 177.311 176.117 -0.098 0.000 1.189 82 I CA 1.257 62.477 61.300 -0.132 0.000 1.462 82 I CB -0.288 37.607 38.000 -0.174 0.000 1.092 82 I HN -0.048 nan 8.210 nan 0.000 0.442 83 N N 2.704 121.344 118.700 -0.101 0.000 2.171 83 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 83 N C 1.718 177.200 175.510 -0.047 0.000 1.021 83 N CA 1.957 54.964 53.050 -0.072 0.000 0.854 83 N CB -0.254 38.190 38.487 -0.071 0.000 0.994 83 N HN 0.628 nan 8.380 nan 0.000 0.426 84 K N -0.354 120.021 120.400 -0.043 0.000 2.400 84 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 84 K C 1.513 178.100 176.600 -0.022 0.000 1.033 84 K CA 0.351 56.622 56.287 -0.026 0.000 1.021 84 K CB -0.009 32.478 32.500 -0.021 0.000 0.808 84 K HN 0.039 nan 8.250 nan 0.000 0.505 85 L N 0.193 121.399 121.223 -0.028 0.000 2.327 85 L HA 0.411 4.751 4.340 -0.000 0.000 0.192 85 L C 0.765 177.625 176.870 -0.017 0.000 1.158 85 L CA 0.796 55.624 54.840 -0.019 0.000 0.813 85 L CB -0.316 41.730 42.059 -0.023 0.000 1.021 85 L HN 0.198 nan 8.230 nan 0.000 0.481 86 A N 0.000 122.807 122.820 -0.022 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486