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 2b66_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 H N -0.227 118.842 119.070 -0.001 0.000 3.681 3 H HA 0.746 5.302 4.556 0.000 0.000 0.332 3 H C -0.370 174.958 175.328 -0.002 0.000 1.668 3 H CA -0.468 55.579 56.048 -0.002 0.000 1.170 3 H CB 0.796 30.557 29.762 -0.002 0.000 1.645 3 H HN 0.369 nan 8.280 nan 0.000 0.703 4 K N 0.253 120.752 120.400 0.166 0.000 2.400 4 K HA 0.491 4.811 4.320 0.000 0.000 0.246 4 K C -0.966 175.671 176.600 0.062 0.000 0.995 4 K CA -0.769 55.565 56.287 0.078 0.000 0.840 4 K CB 1.957 34.488 32.500 0.052 0.000 1.293 4 K HN 0.376 nan 8.250 nan 0.000 0.445 5 K N -0.367 120.054 120.400 0.036 0.000 2.502 5 K HA 0.551 4.871 4.320 0.000 0.000 0.252 5 K C 0.146 176.755 176.600 0.015 0.000 1.043 5 K CA -1.060 55.240 56.287 0.022 0.000 0.999 5 K CB 1.295 33.805 32.500 0.017 0.000 1.343 5 K HN 0.687 nan 8.250 nan 0.000 0.513 6 G N -0.991 107.815 108.800 0.009 0.000 3.247 6 G HA2 0.286 4.246 3.960 0.000 0.000 0.199 6 G HA3 0.286 4.246 3.960 0.000 0.000 0.199 6 G C -0.124 174.778 174.900 0.004 0.000 1.172 6 G CA -0.598 44.505 45.100 0.006 0.000 0.844 6 G HN 0.288 nan 8.290 nan 0.000 0.619 7 V N 0.225 120.140 119.914 0.002 0.000 3.676 7 V HA -0.207 3.913 4.120 0.000 0.000 0.172 7 V C 1.393 177.488 176.094 0.003 0.000 0.558 7 V CA 1.776 64.077 62.300 0.002 0.000 1.026 7 V CB -1.363 30.460 31.823 0.001 0.000 1.133 7 V HN 1.407 nan 8.190 nan 0.000 0.994 8 G N -1.008 107.794 108.800 0.003 0.000 4.424 8 G HA2 0.363 4.323 3.960 0.000 0.000 0.287 8 G HA3 0.363 4.323 3.960 0.000 0.000 0.287 8 G C 0.873 175.775 174.900 0.004 0.000 1.023 8 G CA 0.966 46.068 45.100 0.004 0.000 0.790 8 G HN 0.877 nan 8.290 nan 0.000 0.468 9 S N 1.645 117.347 115.700 0.003 0.000 2.456 9 S HA -0.402 4.068 4.470 0.000 0.000 0.359 9 S C 1.569 176.171 174.600 0.003 0.000 1.227 9 S CA 2.338 60.540 58.200 0.003 0.000 1.598 9 S CB -1.751 61.450 63.200 0.002 0.000 1.444 9 S HN 2.072 nan 8.310 nan 0.000 0.483 10 S N 1.112 116.814 115.700 0.003 0.000 4.536 10 S HA -0.112 4.358 4.470 0.000 0.000 0.236 10 S C -0.188 174.413 174.600 0.003 0.000 0.535 10 S CA 1.005 59.206 58.200 0.003 0.000 1.258 10 S CB -1.207 61.995 63.200 0.003 0.000 2.224 10 S HN 0.869 nan 8.310 nan 0.000 0.323 11 K N 1.471 121.872 120.400 0.002 0.000 3.200 11 K HA 0.176 4.496 4.320 0.000 0.000 0.179 11 K C -0.385 176.216 176.600 0.002 0.000 1.153 11 K CA -0.736 55.552 56.287 0.002 0.000 0.836 11 K CB 0.460 32.961 32.500 0.002 0.000 1.051 11 K HN 0.569 nan 8.250 nan 0.000 0.594 12 N N 0.808 119.509 118.700 0.002 0.000 2.142 12 N HA -0.113 4.627 4.740 0.000 0.000 0.235 12 N C 0.391 175.902 175.510 0.001 0.000 1.248 12 N CA 1.098 54.149 53.050 0.001 0.000 0.855 12 N CB 0.419 38.907 38.487 0.001 0.000 1.079 12 N HN 0.542 nan 8.380 nan 0.000 0.454 13 G N -0.965 107.836 108.800 0.001 0.000 2.511 13 G HA2 0.650 4.610 3.960 0.000 0.000 0.318 13 G HA3 0.650 4.610 3.960 0.000 0.000 0.318 13 G C -0.107 174.794 174.900 0.001 0.000 1.210 13 G CA -0.544 44.557 45.100 0.001 0.000 0.969 13 G HN 0.593 nan 8.290 nan 0.000 0.484 14 R N -0.400 120.101 120.500 0.001 0.000 2.745 14 R HA 0.708 5.048 4.340 0.000 0.000 0.214 14 R C -1.054 175.246 176.300 0.001 0.000 1.456 14 R CA -0.936 55.165 56.100 0.000 0.000 0.974 14 R CB -0.575 29.725 30.300 -0.000 0.000 2.210 14 R HN 0.311 nan 8.270 nan 0.000 0.520 15 D N -1.191 119.210 120.400 0.001 0.000 2.272 15 D HA 0.535 5.175 4.640 0.000 0.000 0.247 15 D C -0.363 175.937 176.300 0.001 0.000 0.990 15 D CA -0.329 53.672 54.000 0.001 0.000 0.931 15 D CB 1.735 42.534 40.800 -0.000 0.000 1.195 15 D HN 0.683 nan 8.370 nan 0.000 0.477 16 S N 0.471 116.172 115.700 0.001 0.000 3.516 16 S HA 0.670 5.140 4.470 0.000 0.000 0.288 16 S C -0.664 173.936 174.600 -0.001 0.000 1.051 16 S CA -0.558 57.642 58.200 0.002 0.000 1.109 16 S CB 1.302 64.504 63.200 0.003 0.000 1.338 16 S HN 0.309 nan 8.310 nan 0.000 0.743 17 N N 1.784 120.482 118.700 -0.003 0.000 3.884 17 N HA 0.240 4.980 4.740 0.000 0.000 0.110 17 N C -2.986 172.514 175.510 -0.015 0.000 0.959 17 N CA -0.299 52.746 53.050 -0.007 0.000 2.629 17 N CB 0.070 38.551 38.487 -0.009 0.000 1.472 17 N HN 0.649 nan 8.380 nan 0.000 0.776 18 P HA 0.594 nan 4.420 nan 0.000 0.289 18 P C -0.359 176.918 177.300 -0.038 0.000 1.299 18 P CA -0.071 63.007 63.100 -0.038 0.000 0.766 18 P CB 1.566 33.245 31.700 -0.035 0.000 1.226 19 K N -3.358 117.016 120.400 -0.043 0.000 3.533 19 K HA 0.118 4.438 4.320 0.000 0.000 0.377 19 K C -0.771 175.801 176.600 -0.047 0.000 1.081 19 K CA -0.525 55.784 56.287 0.037 0.000 0.823 19 K CB -0.064 32.455 32.500 0.032 0.000 1.496 19 K HN 0.223 nan 8.250 nan 0.000 0.480 20 Y N 0.919 121.177 120.300 -0.070 0.000 2.467 20 Y HA 0.348 4.898 4.550 0.000 0.000 0.250 20 Y C 0.382 176.219 175.900 -0.105 0.000 1.155 20 Y CA -0.423 57.633 58.100 -0.075 0.000 1.249 20 Y CB 0.142 38.566 38.460 -0.060 0.000 1.146 20 Y HN 0.346 nan 8.280 nan 0.000 0.524 21 L N 0.719 121.953 121.223 0.019 0.000 4.459 21 L HA -0.323 4.017 4.340 0.000 0.000 0.554 21 L C 1.488 178.285 176.870 -0.122 0.000 1.098 21 L CA 1.693 56.491 54.840 -0.071 0.000 0.521 21 L CB -0.181 41.831 42.059 -0.078 0.000 0.599 21 L HN 0.695 nan 8.230 nan 0.000 1.090 22 G N 1.273 109.928 108.800 -0.242 0.000 2.184 22 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 22 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 22 G C 0.493 175.128 174.900 -0.442 0.000 0.975 22 G CA 0.095 44.979 45.100 -0.360 0.000 0.642 22 G HN 0.761 nan 8.290 nan 0.000 0.536 23 V N -0.792 118.947 119.914 -0.291 0.000 2.320 23 V HA -0.274 3.846 4.120 0.000 0.000 0.139 23 V C 1.188 177.402 176.094 0.200 0.000 2.523 23 V CA 2.107 64.354 62.300 -0.088 0.000 1.714 23 V CB -0.028 31.698 31.823 -0.161 0.000 1.241 23 V HN 0.702 nan 8.190 nan 0.000 0.460 24 K N 1.598 122.276 120.400 0.464 0.000 2.264 24 K HA 0.579 4.899 4.320 0.000 0.000 0.277 24 K C -0.259 176.601 176.600 0.434 0.000 1.067 24 K CA -0.097 56.440 56.287 0.416 0.000 0.900 24 K CB 0.562 33.203 32.500 0.234 0.000 1.124 24 K HN 0.592 nan 8.250 nan 0.000 0.469 25 K N 1.887 122.562 120.400 0.457 0.000 3.269 25 K HA -0.109 4.211 4.320 0.000 0.000 0.283 25 K C -1.109 175.663 176.600 0.287 0.000 1.207 25 K CA 0.249 56.746 56.287 0.349 0.000 0.821 25 K CB -1.557 30.979 32.500 0.061 0.000 1.366 25 K HN 0.332 nan 8.250 nan 0.000 0.476 26 F N -0.512 119.525 119.950 0.145 0.000 2.790 26 F HA 0.566 5.093 4.527 0.000 0.000 0.337 26 F C 1.357 170.660 175.800 -10.829 0.000 1.163 26 F CA -0.895 56.169 58.000 -1.560 0.000 0.997 26 F CB 0.608 39.158 39.000 -0.750 0.000 1.437 26 F HN 0.028 nan 8.300 nan 0.000 0.512 27 G N 0.646 107.798 108.800 -2.747 0.000 2.305 27 G HA2 0.385 4.345 3.960 0.000 0.000 0.281 27 G HA3 0.385 4.345 3.960 0.000 0.000 0.281 27 G C 0.198 174.995 174.900 -0.171 0.000 1.085 27 G CA 0.008 45.429 45.100 0.535 0.000 1.211 27 G HN 0.908 nan 8.290 nan 0.000 0.421 28 G N 2.142 111.488 108.800 0.909 0.000 2.358 28 G HA2 0.466 4.426 3.960 0.000 0.000 0.273 28 G HA3 0.466 4.426 3.960 0.000 0.000 0.273 28 G C -0.259 174.752 174.900 0.185 0.000 1.215 28 G CA -0.329 44.961 45.100 0.317 0.000 0.910 28 G HN 0.451 nan 8.290 nan 0.000 0.467 29 E N 2.149 122.388 120.200 0.064 0.000 2.218 29 E HA 0.138 4.488 4.350 0.000 0.000 0.263 29 E C 0.160 176.768 176.600 0.013 0.000 0.879 29 E CA -0.865 55.560 56.400 0.041 0.000 0.762 29 E CB 1.969 31.679 29.700 0.015 0.000 1.166 29 E HN 0.190 nan 8.360 nan 0.000 0.415 30 V N 4.015 123.937 119.914 0.013 0.000 2.848 30 V HA -0.122 3.998 4.120 0.000 0.000 0.220 30 V C 0.124 176.204 176.094 -0.022 0.000 1.118 30 V CA 0.834 63.128 62.300 -0.010 0.000 1.282 30 V CB -1.411 30.405 31.823 -0.010 0.000 1.159 30 V HN 0.303 nan 8.190 nan 0.000 0.502 31 V N 2.961 122.857 119.914 -0.031 0.000 3.204 31 V HA 0.354 4.474 4.120 0.000 0.000 0.298 31 V C -0.273 175.789 176.094 -0.053 0.000 1.328 31 V CA -1.884 60.392 62.300 -0.040 0.000 1.035 31 V CB 2.320 34.121 31.823 -0.037 0.000 1.095 31 V HN 0.461 nan 8.190 nan 0.000 0.442 32 K N 1.803 122.167 120.400 -0.059 0.000 2.326 32 K HA -0.144 4.176 4.320 0.000 0.000 0.245 32 K C 0.796 177.351 176.600 -0.076 0.000 1.229 32 K CA 0.952 57.196 56.287 -0.073 0.000 1.238 32 K CB -0.844 31.613 32.500 -0.072 0.000 0.730 32 K HN 0.916 nan 8.250 nan 0.000 0.524 33 A N 4.169 126.942 122.820 -0.079 0.000 3.187 33 A HA 0.285 4.605 4.320 0.000 0.000 0.172 33 A C 0.972 178.509 177.584 -0.078 0.000 1.530 33 A CA 0.912 52.908 52.037 -0.068 0.000 0.741 33 A CB -0.548 18.414 19.000 -0.064 0.000 1.079 33 A HN 0.659 nan 8.150 nan 0.000 0.486 34 G N -0.498 108.249 108.800 -0.089 0.000 2.377 34 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 34 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 34 G C -0.799 173.993 174.900 -0.178 0.000 1.150 34 G CA -0.295 44.735 45.100 -0.117 0.000 0.847 34 G HN 0.514 nan 8.290 nan 0.000 0.501 35 N N 1.010 119.582 118.700 -0.213 0.000 2.295 35 N HA 0.500 5.240 4.740 0.000 0.000 0.293 35 N C -0.295 175.062 175.510 -0.256 0.000 1.040 35 N CA -0.719 52.198 53.050 -0.222 0.000 0.840 35 N CB 1.650 40.042 38.487 -0.159 0.000 1.468 35 N HN 0.195 nan 8.380 nan 0.000 0.478 36 I N 3.765 124.195 120.570 -0.234 0.000 3.464 36 I HA 0.138 4.308 4.170 0.000 0.000 0.351 36 I C -1.268 174.788 176.117 -0.101 0.000 1.203 36 I CA 0.188 61.386 61.300 -0.170 0.000 0.945 36 I CB -0.261 37.616 38.000 -0.206 0.000 2.620 36 I HN 0.470 nan 8.210 nan 0.000 0.817 37 L N 0.056 121.158 121.223 -0.202 0.000 3.096 37 L HA 0.233 4.573 4.340 0.000 0.000 0.242 37 L C 0.775 177.127 176.870 -0.864 0.000 0.957 37 L CA -0.249 54.485 54.840 -0.178 0.000 1.141 37 L CB 1.519 43.639 42.059 0.103 0.000 1.584 37 L HN -0.275 nan 8.230 nan 0.000 0.570 38 V N 1.961 121.812 119.914 -0.105 0.000 2.270 38 V HA -0.251 3.869 4.120 0.000 0.000 0.196 38 V C 2.249 178.335 176.094 -0.014 0.000 0.926 38 V CA 1.965 64.206 62.300 -0.099 0.000 1.068 38 V CB -0.499 31.361 31.823 0.061 0.000 0.681 38 V HN 1.064 nan 8.190 nan 0.000 0.475 39 R N 0.984 121.704 120.500 0.366 0.000 2.669 39 R HA -0.362 3.978 4.340 0.000 0.000 0.208 39 R C 0.793 177.256 176.300 0.272 0.000 0.814 39 R CA 1.847 58.169 56.100 0.369 0.000 0.840 39 R CB -1.335 29.212 30.300 0.411 0.000 0.675 39 R HN 0.762 nan 8.270 nan 0.000 0.490 40 Q N -0.027 119.665 119.800 -0.179 0.000 2.730 40 Q HA -0.185 4.155 4.340 0.000 0.000 0.377 40 Q C -0.609 175.337 176.000 -0.091 0.000 1.616 40 Q CA 1.892 57.365 55.803 -0.551 0.000 0.766 40 Q CB -0.039 28.391 28.738 -0.513 0.000 1.350 40 Q HN 0.487 nan 8.270 nan 0.000 0.593 41 R N 1.116 121.558 120.500 -0.097 0.000 2.576 41 R HA 0.335 4.675 4.340 0.000 0.000 0.283 41 R C 0.323 176.576 176.300 -0.078 0.000 1.493 41 R CA -0.094 55.984 56.100 -0.036 0.000 1.170 41 R CB 1.201 31.517 30.300 0.027 0.000 1.189 41 R HN 0.736 nan 8.270 nan 0.000 0.542 42 G N 0.903 109.646 108.800 -0.094 0.000 2.492 42 G HA2 -0.055 3.905 3.960 0.000 0.000 0.353 42 G HA3 -0.055 3.905 3.960 0.000 0.000 0.353 42 G C 0.256 175.094 174.900 -0.105 0.000 1.297 42 G CA 0.738 45.773 45.100 -0.107 0.000 1.192 42 G HN 0.455 nan 8.290 nan 0.000 0.677 43 T N -2.314 112.162 114.554 -0.130 0.000 2.626 43 T HA 0.482 4.832 4.350 0.000 0.000 0.285 43 T C -1.448 173.091 174.700 -0.268 0.000 1.194 43 T CA -0.618 61.386 62.100 -0.160 0.000 1.112 43 T CB 0.583 69.379 68.868 -0.120 0.000 1.714 43 T HN 0.407 nan 8.240 nan 0.000 0.457 44 K N 1.536 121.726 120.400 -0.351 0.000 2.464 44 K HA 0.579 4.899 4.320 0.000 0.000 0.252 44 K C -0.700 175.589 176.600 -0.519 0.000 1.000 44 K CA -0.398 55.426 56.287 -0.771 0.000 0.951 44 K CB 0.583 32.506 32.500 -0.961 0.000 1.183 44 K HN 0.571 nan 8.250 nan 0.000 0.445 45 F N -0.767 119.122 119.950 -0.102 0.000 2.183 45 F HA -0.372 4.155 4.527 0.000 0.000 0.318 45 F C 0.353 176.153 175.800 0.000 0.000 0.541 45 F CA 0.312 58.303 58.000 -0.015 0.000 0.912 45 F CB -1.110 37.897 39.000 0.011 0.000 4.135 45 F HN 0.267 nan 8.300 nan 0.000 0.137 46 K N 0.786 121.361 120.400 0.292 0.000 2.399 46 K HA 0.849 5.169 4.320 0.000 0.000 0.247 46 K C -0.459 176.203 176.600 0.105 0.000 1.036 46 K CA -0.017 56.371 56.287 0.168 0.000 0.977 46 K CB 0.981 33.589 32.500 0.180 0.000 1.272 46 K HN 0.813 nan 8.250 nan 0.000 0.501 47 A N -1.032 121.826 122.820 0.064 0.000 2.475 47 A HA 0.663 4.983 4.320 0.000 0.000 0.301 47 A C 0.238 177.830 177.584 0.014 0.000 1.059 47 A CA -0.189 51.868 52.037 0.032 0.000 0.710 47 A CB 1.634 20.640 19.000 0.010 0.000 1.288 47 A HN 0.622 nan 8.150 nan 0.000 0.408 48 G N 0.105 108.911 108.800 0.011 0.000 3.215 48 G HA2 0.348 4.308 3.960 0.000 0.000 0.236 48 G HA3 0.348 4.308 3.960 0.000 0.000 0.236 48 G C -0.060 174.842 174.900 0.002 0.000 1.029 48 G CA -0.068 45.028 45.100 -0.007 0.000 0.909 48 G HN 0.761 nan 8.290 nan 0.000 0.543 49 Q N 0.909 120.715 119.800 0.010 0.000 2.288 49 Q HA 0.652 4.992 4.340 0.000 0.000 0.258 49 Q C 0.054 176.059 176.000 0.009 0.000 0.957 49 Q CA -0.696 55.114 55.803 0.012 0.000 0.919 49 Q CB 1.622 30.369 28.738 0.015 0.000 1.185 49 Q HN 0.232 nan 8.270 nan 0.000 0.408 50 G N -0.108 108.699 108.800 0.011 0.000 2.667 50 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 50 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 50 G C -0.544 174.365 174.900 0.015 0.000 1.467 50 G CA -1.001 44.106 45.100 0.013 0.000 0.852 50 G HN 0.394 nan 8.290 nan 0.000 0.521 51 V N 1.486 121.409 119.914 0.016 0.000 3.429 51 V HA 0.076 4.196 4.120 0.000 0.000 0.272 51 V C 1.849 177.953 176.094 0.017 0.000 1.252 51 V CA 2.275 64.584 62.300 0.016 0.000 1.219 51 V CB -0.829 31.004 31.823 0.016 0.000 0.976 51 V HN 0.972 nan 8.190 nan 0.000 0.544 52 G N -2.550 106.261 108.800 0.018 0.000 2.881 52 G HA2 0.407 4.367 3.960 0.000 0.000 0.198 52 G HA3 0.407 4.367 3.960 0.000 0.000 0.198 52 G C 0.727 175.636 174.900 0.015 0.000 1.081 52 G CA 0.779 45.889 45.100 0.018 0.000 0.787 52 G HN 0.267 nan 8.290 nan 0.000 0.622 53 M N -1.825 117.783 119.600 0.014 0.000 1.419 53 M HA -0.056 4.424 4.480 0.000 0.000 0.569 53 M C 1.660 177.967 176.300 0.011 0.000 2.224 53 M CA 0.639 55.947 55.300 0.013 0.000 0.520 53 M CB -1.124 31.484 32.600 0.013 0.000 4.348 53 M HN 0.308 nan 8.290 nan 0.000 0.655 54 G N 2.418 111.223 108.800 0.009 0.000 2.355 54 G HA2 0.311 4.271 3.960 0.000 0.000 0.175 54 G HA3 0.311 4.271 3.960 0.000 0.000 0.175 54 G C 0.100 174.997 174.900 -0.005 0.000 1.624 54 G CA 0.964 46.067 45.100 0.005 0.000 1.021 54 G HN 0.708 nan 8.290 nan 0.000 0.465 55 R N -1.621 118.859 120.500 -0.032 0.000 2.728 55 R HA 0.508 4.848 4.340 0.000 0.000 0.274 55 R C -2.368 173.828 176.300 -0.173 0.000 1.030 55 R CA -0.859 55.206 56.100 -0.059 0.000 0.876 55 R CB 1.461 31.747 30.300 -0.024 0.000 1.259 55 R HN 0.423 nan 8.270 nan 0.000 0.468 56 D N 0.863 121.154 120.400 -0.181 0.000 2.757 56 D HA 0.309 4.949 4.640 0.000 0.000 0.249 56 D C -1.266 174.902 176.300 -0.221 0.000 1.168 56 D CA -0.383 53.433 54.000 -0.306 0.000 0.870 56 D CB 1.316 42.053 40.800 -0.106 0.000 1.411 56 D HN 0.619 nan 8.370 nan 0.000 0.525 57 H N -0.083 119.037 119.070 0.082 0.000 2.472 57 H HA 0.522 5.078 4.556 0.000 0.000 0.335 57 H C 0.581 175.989 175.328 0.132 0.000 1.136 57 H CA -0.808 55.296 56.048 0.093 0.000 1.264 57 H CB 1.300 31.099 29.762 0.061 0.000 1.486 57 H HN 0.129 nan 8.280 nan 0.000 0.517 58 T N 0.264 114.999 114.554 0.303 0.000 3.584 58 T HA 0.159 4.509 4.350 0.000 0.000 0.259 58 T C 0.194 175.151 174.700 0.428 0.000 1.009 58 T CA -0.701 61.610 62.100 0.350 0.000 1.103 58 T CB -1.037 68.016 68.868 0.309 0.000 1.099 58 T HN 0.601 nan 8.240 nan 0.000 0.539 59 L N 1.959 123.329 121.223 0.246 0.000 8.101 59 L HA -0.114 4.226 4.340 0.000 0.000 0.502 59 L C -0.816 175.948 176.870 -0.177 0.000 1.775 59 L CA 0.762 55.612 54.840 0.015 0.000 0.419 59 L CB -1.460 40.522 42.059 -0.129 0.000 1.408 59 L HN 0.506 nan 8.230 nan 0.000 0.235 60 F N -0.163 119.855 119.950 0.113 0.000 2.630 60 F HA 0.617 5.144 4.527 0.000 0.000 0.325 60 F C -0.009 175.870 175.800 0.132 0.000 1.184 60 F CA -0.578 57.490 58.000 0.114 0.000 1.011 60 F CB 1.515 40.592 39.000 0.128 0.000 1.268 60 F HN -0.065 nan 8.300 nan 0.000 0.480 61 A N 4.027 126.994 122.820 0.245 0.000 2.374 61 A HA 0.963 5.283 4.320 0.000 0.000 0.305 61 A C -1.644 176.041 177.584 0.168 0.000 1.053 61 A CA -0.350 51.825 52.037 0.231 0.000 0.726 61 A CB 1.303 20.451 19.000 0.246 0.000 1.229 61 A HN 0.617 nan 8.150 nan 0.000 0.431 62 L N 0.288 121.583 121.223 0.120 0.000 2.693 62 L HA 0.464 4.804 4.340 0.000 0.000 0.252 62 L C 1.947 178.813 176.870 -0.007 0.000 1.063 62 L CA 0.559 55.438 54.840 0.066 0.000 1.056 62 L CB 0.093 42.188 42.059 0.061 0.000 1.592 62 L HN 0.918 nan 8.230 nan 0.000 0.368 63 S N -0.340 115.346 115.700 -0.022 0.000 2.489 63 S HA -0.145 4.325 4.470 0.000 0.000 0.261 63 S C 0.241 174.743 174.600 -0.164 0.000 1.059 63 S CA 1.757 59.916 58.200 -0.069 0.000 1.372 63 S CB -0.374 62.796 63.200 -0.049 0.000 1.253 63 S HN 0.687 nan 8.310 nan 0.000 0.432 64 D N -1.772 118.541 120.400 -0.146 0.000 2.838 64 D HA 0.669 5.309 4.640 0.000 0.000 0.334 64 D C 0.117 176.341 176.300 -0.126 0.000 1.315 64 D CA 0.127 54.004 54.000 -0.204 0.000 0.917 64 D CB 1.277 41.947 40.800 -0.217 0.000 1.435 64 D HN 0.550 nan 8.370 nan 0.000 0.517 65 G N -0.474 108.247 108.800 -0.130 0.000 3.234 65 G HA2 0.718 4.678 3.960 0.000 0.000 0.159 65 G HA3 0.718 4.678 3.960 0.000 0.000 0.159 65 G C -1.241 173.598 174.900 -0.102 0.000 1.175 65 G CA -0.222 44.823 45.100 -0.091 0.000 0.900 65 G HN 0.267 nan 8.290 nan 0.000 0.621 66 K N -0.891 119.447 120.400 -0.103 0.000 2.578 66 K HA 0.485 4.805 4.320 0.000 0.000 0.269 66 K C 0.153 176.662 176.600 -0.152 0.000 0.941 66 K CA -0.524 55.688 56.287 -0.125 0.000 0.847 66 K CB 1.299 33.724 32.500 -0.125 0.000 1.397 66 K HN 0.653 nan 8.250 nan 0.000 0.422 67 V N -1.733 118.068 119.914 -0.188 0.000 5.049 67 V HA 0.576 4.696 4.120 0.000 0.000 0.272 67 V C 0.344 176.234 176.094 -0.341 0.000 1.299 67 V CA 0.114 62.285 62.300 -0.216 0.000 0.684 67 V CB 0.209 31.924 31.823 -0.179 0.000 1.251 67 V HN 0.387 nan 8.190 nan 0.000 0.380 68 V N -1.702 117.955 119.914 -0.429 0.000 4.370 68 V HA 0.263 4.383 4.120 0.000 0.000 0.404 68 V C 0.093 175.922 176.094 -0.442 0.000 1.779 68 V CA 0.665 62.629 62.300 -0.560 0.000 1.757 68 V CB 0.182 31.824 31.823 -0.302 0.000 1.041 68 V HN 0.850 nan 8.190 nan 0.000 0.433 69 F N -1.013 118.909 119.950 -0.046 0.000 2.131 69 F HA -0.222 4.305 4.527 0.000 0.000 0.550 69 F C 1.104 176.885 175.800 -0.031 0.000 0.507 69 F CA 1.338 59.316 58.000 -0.036 0.000 1.766 69 F CB -1.283 37.696 39.000 -0.035 0.000 2.541 69 F HN 0.227 nan 8.300 nan 0.000 0.248 70 I N -4.936 115.702 120.570 0.113 0.000 4.078 70 I HA 0.023 4.193 4.170 0.000 0.000 0.265 70 I C 1.244 177.372 176.117 0.019 0.000 1.051 70 I CA 0.521 61.858 61.300 0.061 0.000 1.425 70 I CB -1.031 37.009 38.000 0.066 0.000 2.163 70 I HN 0.012 nan 8.210 nan 0.000 0.466 71 N N 3.955 122.662 118.700 0.010 0.000 2.525 71 N HA -0.224 4.516 4.740 0.000 0.000 0.204 71 N C 1.105 176.594 175.510 -0.035 0.000 1.139 71 N CA 1.972 55.010 53.050 -0.020 0.000 0.680 71 N CB -0.425 38.030 38.487 -0.053 0.000 0.769 71 N HN 0.403 nan 8.380 nan 0.000 0.290 72 K N 0.086 120.444 120.400 -0.070 0.000 2.303 72 K HA -0.270 4.050 4.320 0.000 0.000 0.196 72 K C 0.841 177.427 176.600 -0.024 0.000 0.688 72 K CA 2.133 58.386 56.287 -0.057 0.000 1.007 72 K CB -1.073 31.364 32.500 -0.105 0.000 0.582 72 K HN 0.878 nan 8.250 nan 0.000 0.876 73 G N 1.044 109.825 108.800 -0.032 0.000 2.315 73 G HA2 0.021 3.981 3.960 0.000 0.000 0.197 73 G HA3 0.021 3.981 3.960 0.000 0.000 0.197 73 G C -1.085 173.804 174.900 -0.018 0.000 2.750 73 G CA -0.521 44.571 45.100 -0.014 0.000 0.960 73 G HN 0.200 nan 8.290 nan 0.000 0.557 74 K N 0.128 120.513 120.400 -0.026 0.000 2.585 74 K HA 0.061 4.381 4.320 0.000 0.000 0.271 74 K C 1.443 178.028 176.600 -0.026 0.000 0.994 74 K CA 1.363 57.629 56.287 -0.034 0.000 1.085 74 K CB 0.429 32.914 32.500 -0.024 0.000 0.802 74 K HN 0.716 nan 8.250 nan 0.000 0.476 75 G N 0.348 109.123 108.800 -0.042 0.000 2.599 75 G HA2 0.470 4.430 3.960 0.000 0.000 0.264 75 G HA3 0.470 4.430 3.960 0.000 0.000 0.264 75 G C 0.350 175.217 174.900 -0.055 0.000 1.200 75 G CA 0.209 45.289 45.100 -0.032 0.000 0.896 75 G HN 0.720 nan 8.290 nan 0.000 0.536 76 A N -0.756 122.033 122.820 -0.051 0.000 2.836 76 A HA 0.077 4.397 4.320 0.000 0.000 0.206 76 A C 1.342 178.892 177.584 -0.057 0.000 2.193 76 A CA -0.172 51.793 52.037 -0.120 0.000 1.435 76 A CB -0.407 18.578 19.000 -0.025 0.000 0.911 76 A HN 0.431 nan 8.150 nan 0.000 0.430 77 R N 1.590 122.142 120.500 0.087 0.000 4.510 77 R HA 0.251 4.591 4.340 0.000 0.000 0.170 77 R C -0.414 175.985 176.300 0.164 0.000 1.906 77 R CA -0.167 56.038 56.100 0.175 0.000 1.492 77 R CB -1.853 28.517 30.300 0.116 0.000 1.383 77 R HN 0.473 nan 8.270 nan 0.000 0.823 78 F N 0.697 120.611 119.950 -0.058 0.000 1.885 78 F HA -0.291 4.236 4.527 0.000 0.000 0.129 78 F C 1.623 176.988 175.800 -0.724 0.000 0.448 78 F CA 1.048 58.339 58.000 -1.181 0.000 0.629 78 F CB -0.052 37.998 39.000 -1.583 0.000 0.764 78 F HN 0.315 nan 8.300 nan 0.000 0.668 79 I N -1.127 118.997 120.570 -0.743 0.000 2.112 79 I HA -0.112 4.058 4.170 0.000 0.000 0.306 79 I C 0.748 176.867 176.117 0.004 0.000 1.540 79 I CA 0.302 61.501 61.300 -0.167 0.000 0.669 79 I CB -0.602 37.421 38.000 0.038 0.000 2.277 79 I HN 0.632 nan 8.210 nan 0.000 0.653 80 S N 1.847 117.540 115.700 -0.010 0.000 2.399 80 S HA -0.146 4.324 4.470 0.000 0.000 0.235 80 S C 0.801 175.455 174.600 0.090 0.000 1.063 80 S CA 2.254 60.565 58.200 0.186 0.000 1.070 80 S CB -0.075 63.215 63.200 0.150 0.000 0.904 80 S HN 0.500 nan 8.310 nan 0.000 0.456 81 I N -0.661 119.916 120.570 0.012 0.000 7.714 81 I HA -0.105 4.065 4.170 0.000 0.000 0.310 81 I C 0.602 176.692 176.117 -0.046 0.000 1.850 81 I CA 0.231 61.510 61.300 -0.034 0.000 2.033 81 I CB -1.204 36.754 38.000 -0.070 0.000 3.700 81 I HN 0.201 nan 8.210 nan 0.000 0.176 82 E N 2.516 122.677 120.200 -0.065 0.000 2.284 82 E HA -0.140 4.210 4.350 0.000 0.000 0.200 82 E C 1.398 177.966 176.600 -0.053 0.000 1.008 82 E CA 1.480 57.845 56.400 -0.057 0.000 0.829 82 E CB -0.037 29.624 29.700 -0.065 0.000 0.744 82 E HN 0.677 nan 8.360 nan 0.000 0.491 83 A N 0.506 123.284 122.820 -0.070 0.000 2.728 83 A HA 0.404 4.724 4.320 0.000 0.000 0.258 83 A C 1.010 178.577 177.584 -0.028 0.000 1.454 83 A CA 0.534 52.533 52.037 -0.063 0.000 1.146 83 A CB -0.240 18.694 19.000 -0.110 0.000 0.985 83 A HN 0.200 nan 8.150 nan 0.000 0.603 84 A N -0.836 121.977 122.820 -0.010 0.000 2.596 84 A HA 0.342 4.662 4.320 0.000 0.000 0.276 84 A C 0.666 178.258 177.584 0.013 0.000 0.962 84 A CA -0.247 51.800 52.037 0.017 0.000 1.010 84 A CB 0.111 19.138 19.000 0.045 0.000 1.220 84 A HN 0.551 nan 8.150 nan 0.000 0.549 85 Q N 0.209 120.008 119.800 -0.001 0.000 2.286 85 Q HA 0.317 4.657 4.340 0.000 0.000 0.169 85 Q C 0.311 176.312 176.000 0.001 0.000 1.082 85 Q CA 0.145 55.946 55.803 -0.003 0.000 1.101 85 Q CB -0.127 28.603 28.738 -0.013 0.000 1.877 85 Q HN 0.426 nan 8.270 nan 0.000 0.561 86 T N 0.438 114.991 114.554 -0.002 0.000 2.775 86 T HA 0.066 4.416 4.350 0.000 0.000 0.287 86 T C 0.310 175.010 174.700 -0.000 0.000 0.909 86 T CA -0.682 61.418 62.100 0.000 0.000 1.081 86 T CB -0.160 68.707 68.868 -0.002 0.000 0.891 86 T HN 0.577 nan 8.240 nan 0.000 0.544 87 E N 0.000 120.202 120.200 0.003 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.401 56.400 0.003 0.000 0.976 87 E CB 0.000 29.702 29.700 0.004 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440