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 3hh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE DFGLDcDEHS TESRccRYPL TVDFEAFGWD WIIAPKRYKA NYcSGEcEFV DATA SEQUENCE FLQKYPHTHL VHQANPRGSA GPCcTPTKMS PINMLYFNGK EQIIYGKIPA DATA SEQUENCE MVVDRcGcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.163 176.300 -0.228 0.000 2.045 1 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 1 D CB 0.000 40.658 40.800 -0.236 0.000 0.688 2 F N 1.601 121.533 119.950 -0.030 0.000 2.664 2 F HA 0.553 5.078 4.527 -0.003 0.000 0.296 2 F C 1.685 177.460 175.800 -0.041 0.000 1.125 2 F CA 0.785 58.764 58.000 -0.035 0.000 1.444 2 F CB 0.870 39.851 39.000 -0.032 0.000 1.114 2 F HN 0.205 nan 8.300 nan 0.000 0.576 3 G N -0.476 108.392 108.800 0.113 0.000 2.798 3 G HA2 0.630 4.588 3.960 -0.003 0.000 0.286 3 G HA3 0.630 4.588 3.960 -0.003 0.000 0.286 3 G C -1.717 173.175 174.900 -0.014 0.000 1.389 3 G CA -0.727 44.398 45.100 0.042 0.000 0.894 3 G HN -0.108 nan 8.290 nan 0.000 0.488 4 L N 0.813 122.008 121.223 -0.046 0.000 2.309 4 L HA 0.423 4.761 4.340 -0.003 0.000 0.282 4 L C -0.912 175.877 176.870 -0.136 0.000 1.036 4 L CA -0.901 53.886 54.840 -0.089 0.000 0.806 4 L CB 1.829 43.826 42.059 -0.103 0.000 1.220 4 L HN 0.341 nan 8.230 nan 0.000 0.429 5 D N 1.661 121.971 120.400 -0.149 0.000 2.192 5 D HA 0.462 5.101 4.640 -0.003 0.000 0.246 5 D C -0.808 175.327 176.300 -0.276 0.000 1.042 5 D CA -0.127 53.749 54.000 -0.207 0.000 0.847 5 D CB 2.037 42.757 40.800 -0.133 0.000 1.186 5 D HN 0.376 nan 8.370 nan 0.000 0.461 6 c N 1.080 119.399 118.600 -0.469 0.000 2.913 6 c HA 0.711 5.279 4.570 -0.003 0.000 0.322 6 c C -0.251 173.646 174.090 -0.322 0.000 1.292 6 c CA -0.544 55.493 56.329 -0.488 0.000 1.649 6 c CB 1.800 43.737 42.510 -0.956 0.000 2.139 6 c HN 0.813 nan 8.230 nan 0.000 0.475 7 D N -1.084 119.281 120.400 -0.059 0.000 2.781 7 D HA 0.224 4.862 4.640 -0.003 0.000 0.295 7 D C 0.494 176.950 176.300 0.260 0.000 1.143 7 D CA -0.658 53.420 54.000 0.130 0.000 1.076 7 D CB 0.025 40.879 40.800 0.089 0.000 1.444 7 D HN 0.629 nan 8.370 nan 0.000 0.567 8 E N -1.220 119.122 120.200 0.236 0.000 2.267 8 E HA -0.269 4.079 4.350 -0.003 0.000 0.197 8 E C 0.803 177.463 176.600 0.099 0.000 0.998 8 E CA 1.094 57.590 56.400 0.160 0.000 0.830 8 E CB -0.096 29.669 29.700 0.109 0.000 0.751 8 E HN 0.443 nan 8.360 nan 0.000 0.491 9 H N -0.380 118.725 119.070 0.057 0.000 2.551 9 H HA 0.142 4.696 4.556 -0.003 0.000 0.266 9 H C 0.403 175.752 175.328 0.034 0.000 0.964 9 H CA 0.074 56.142 56.048 0.034 0.000 1.180 9 H CB 0.536 30.307 29.762 0.016 0.000 1.408 9 H HN 0.026 nan 8.280 nan 0.000 0.563 10 S N 0.978 116.771 115.700 0.155 0.000 2.592 10 S HA 0.073 4.541 4.470 -0.003 0.000 0.271 10 S C 1.050 175.703 174.600 0.088 0.000 1.326 10 S CA -0.287 57.971 58.200 0.098 0.000 1.024 10 S CB 1.191 64.430 63.200 0.065 0.000 0.921 10 S HN 0.435 nan 8.310 nan 0.000 0.527 11 T N -0.994 113.592 114.554 0.054 0.000 3.416 11 T HA 0.360 4.709 4.350 -0.003 0.000 0.245 11 T C -0.622 174.098 174.700 0.034 0.000 1.081 11 T CA -0.710 61.415 62.100 0.042 0.000 1.190 11 T CB -0.043 68.838 68.868 0.022 0.000 1.068 11 T HN 0.406 nan 8.240 nan 0.000 0.580 12 E N 1.514 121.748 120.200 0.057 0.000 2.109 12 E HA 0.451 4.799 4.350 -0.003 0.000 0.278 12 E C 1.090 177.725 176.600 0.058 0.000 0.954 12 E CA -0.570 55.849 56.400 0.032 0.000 0.779 12 E CB 1.414 31.115 29.700 0.002 0.000 1.093 12 E HN 0.344 nan 8.360 nan 0.000 0.401 13 S N 4.032 119.747 115.700 0.024 0.000 2.446 13 S HA 0.126 4.594 4.470 -0.003 0.000 0.225 13 S C 0.824 175.450 174.600 0.044 0.000 1.016 13 S CA -0.003 58.218 58.200 0.036 0.000 0.943 13 S CB 0.067 63.277 63.200 0.016 0.000 0.786 13 S HN 0.366 nan 8.310 nan 0.000 0.508 14 R N 0.455 120.964 120.500 0.015 0.000 2.615 14 R HA 0.346 4.684 4.340 -0.003 0.000 0.270 14 R C 0.142 176.472 176.300 0.048 0.000 1.081 14 R CA -0.262 55.852 56.100 0.023 0.000 1.154 14 R CB 0.174 30.456 30.300 -0.030 0.000 1.063 14 R HN 0.359 nan 8.270 nan 0.000 0.519 15 c N 2.235 120.872 118.600 0.063 0.000 2.419 15 c HA 0.093 4.661 4.570 -0.003 0.000 0.398 15 c C 0.357 174.459 174.090 0.020 0.000 1.498 15 c CA -0.135 56.232 56.329 0.063 0.000 1.494 15 c CB -1.549 41.001 42.510 0.066 0.000 2.485 15 c HN 0.715 nan 8.230 nan 0.000 0.608 16 c N 7.222 125.830 118.600 0.013 0.000 3.086 16 c HA 0.669 5.238 4.570 -0.003 0.000 0.311 16 c C -0.346 173.630 174.090 -0.191 0.000 1.260 16 c CA -0.773 55.477 56.329 -0.131 0.000 1.426 16 c CB 1.471 43.828 42.510 -0.257 0.000 1.826 16 c HN 1.028 nan 8.230 nan 0.000 0.474 17 R N 2.855 123.189 120.500 -0.275 0.000 2.254 17 R HA 0.582 4.920 4.340 -0.003 0.000 0.318 17 R C -1.661 174.368 176.300 -0.451 0.000 1.031 17 R CA -0.083 55.867 56.100 -0.252 0.000 0.905 17 R CB 0.553 30.772 30.300 -0.135 0.000 1.050 17 R HN 0.770 nan 8.270 nan 0.000 0.456 18 Y N 4.406 124.474 120.300 -0.386 0.000 2.567 18 Y HA 0.447 4.995 4.550 -0.003 0.000 0.333 18 Y C -1.771 174.011 175.900 -0.197 0.000 1.106 18 Y CA -2.584 55.300 58.100 -0.361 0.000 1.157 18 Y CB 1.632 39.715 38.460 -0.628 0.000 1.277 18 Y HN 0.568 nan 8.280 nan 0.000 0.490 19 P HA 0.276 nan 4.420 nan 0.000 0.275 19 P C -1.321 176.108 177.300 0.214 0.000 1.228 19 P CA -0.142 63.027 63.100 0.115 0.000 0.786 19 P CB 1.712 33.462 31.700 0.082 0.000 0.927 20 L N 1.491 122.782 121.223 0.113 0.000 2.641 20 L HA 0.396 4.735 4.340 -0.003 0.000 0.261 20 L C -1.098 175.690 176.870 -0.137 0.000 0.926 20 L CA 0.032 54.896 54.840 0.040 0.000 0.917 20 L CB 1.978 44.093 42.059 0.094 0.000 1.361 20 L HN 0.210 nan 8.230 nan 0.000 0.417 21 T N 3.952 118.400 114.554 -0.176 0.000 2.799 21 T HA 0.628 4.976 4.350 -0.003 0.000 0.286 21 T C -0.549 173.892 174.700 -0.431 0.000 0.973 21 T CA -0.298 61.619 62.100 -0.305 0.000 1.035 21 T CB 1.436 70.183 68.868 -0.202 0.000 0.932 21 T HN 0.384 nan 8.240 nan 0.000 0.469 22 V N 3.921 123.386 119.914 -0.749 0.000 2.427 22 V HA 0.360 4.479 4.120 -0.003 0.000 0.286 22 V C -0.095 175.416 176.094 -0.971 0.000 1.034 22 V CA -0.695 61.003 62.300 -1.004 0.000 0.893 22 V CB 1.669 32.691 31.823 -1.335 0.000 0.982 22 V HN 0.827 nan 8.190 nan 0.000 0.452 23 D N 3.803 123.705 120.400 -0.829 0.000 2.440 23 D HA 0.307 4.945 4.640 -0.003 0.000 0.239 23 D C 0.593 176.625 176.300 -0.447 0.000 1.084 23 D CA -0.380 53.322 54.000 -0.495 0.000 0.843 23 D CB 1.218 41.920 40.800 -0.164 0.000 1.097 23 D HN 0.354 nan 8.370 nan 0.000 0.531 24 F N 2.261 122.072 119.950 -0.232 0.000 2.134 24 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 24 F C 2.767 178.556 175.800 -0.018 0.000 1.097 24 F CA 1.555 59.432 58.000 -0.205 0.000 1.264 24 F CB -0.226 38.685 39.000 -0.148 0.000 1.001 24 F HN 0.519 nan 8.300 nan 0.000 0.479 25 E N 0.752 121.061 120.200 0.181 0.000 2.097 25 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 25 E C 2.104 178.800 176.600 0.160 0.000 1.000 25 E CA 1.488 57.977 56.400 0.148 0.000 0.804 25 E CB -1.222 28.541 29.700 0.104 0.000 0.740 25 E HN 0.440 nan 8.360 nan 0.000 0.454 26 A N -1.328 121.598 122.820 0.177 0.000 2.119 26 A HA 0.337 4.655 4.320 -0.003 0.000 0.216 26 A C 1.937 179.653 177.584 0.221 0.000 1.152 26 A CA 0.925 53.069 52.037 0.179 0.000 0.708 26 A CB -0.366 18.733 19.000 0.165 0.000 0.805 26 A HN 0.491 nan 8.150 nan 0.000 0.460 27 F N -1.234 118.690 119.950 -0.044 0.000 2.754 27 F HA 0.295 4.820 4.527 -0.003 0.000 0.297 27 F C 1.904 177.794 175.800 0.150 0.000 1.122 27 F CA 0.623 58.595 58.000 -0.046 0.000 1.400 27 F CB 0.513 39.332 39.000 -0.303 0.000 1.117 27 F HN 0.386 nan 8.300 nan 0.000 0.587 28 G N -0.701 108.302 108.800 0.338 0.000 2.175 28 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.244 28 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.244 28 G C -0.187 174.965 174.900 0.420 0.000 0.982 28 G CA -0.454 44.849 45.100 0.338 0.000 0.641 28 G HN 0.238 nan 8.290 nan 0.000 0.527 29 W N 2.426 123.690 121.300 -0.060 0.000 1.371 29 W HA 0.532 5.191 4.660 -0.002 0.000 0.482 29 W C 0.487 176.589 176.519 -0.695 0.000 0.640 29 W CA -0.770 56.139 57.345 -0.726 0.000 2.164 29 W CB -0.165 28.841 29.460 -0.757 0.000 1.613 29 W HN 0.083 nan 8.180 nan 0.000 0.212 30 D N -0.345 120.017 120.400 -0.063 0.000 2.363 30 D HA -0.105 4.534 4.640 -0.003 0.000 0.220 30 D C 1.695 178.071 176.300 0.127 0.000 0.994 30 D CA 0.628 54.668 54.000 0.067 0.000 0.890 30 D CB -0.326 40.568 40.800 0.156 0.000 0.906 30 D HN 0.604 nan 8.370 nan 0.000 0.530 31 W N 0.087 121.478 121.300 0.151 0.000 3.256 31 W HA 0.227 4.886 4.660 -0.001 0.000 0.269 31 W C 0.016 176.711 176.519 0.294 0.000 1.310 31 W CA -0.456 57.029 57.345 0.233 0.000 1.673 31 W CB -0.131 29.414 29.460 0.142 0.000 1.115 31 W HN -0.309 nan 8.180 nan 0.000 0.686 32 I N 2.293 122.682 120.570 -0.303 0.000 2.395 32 I HA 0.079 4.247 4.170 -0.003 0.000 0.289 32 I C 1.162 177.277 176.117 -0.002 0.000 1.023 32 I CA -0.794 60.364 61.300 -0.236 0.000 1.350 32 I CB 1.024 38.660 38.000 -0.606 0.000 1.409 32 I HN 0.113 nan 8.210 nan 0.000 0.507 33 I N 4.269 124.849 120.570 0.017 0.000 2.729 33 I HA 0.188 4.356 4.170 -0.003 0.000 0.256 33 I C 0.820 176.960 176.117 0.038 0.000 1.115 33 I CA 0.555 61.872 61.300 0.027 0.000 1.446 33 I CB 0.287 38.232 38.000 -0.092 0.000 1.176 33 I HN 0.677 nan 8.210 nan 0.000 0.446 34 A N 0.757 123.594 122.820 0.029 0.000 2.574 34 A HA 0.655 4.973 4.320 -0.003 0.000 0.297 34 A C -2.770 174.854 177.584 0.065 0.000 1.062 34 A CA -1.082 50.993 52.037 0.065 0.000 0.686 34 A CB 0.946 19.983 19.000 0.062 0.000 1.285 34 A HN -0.177 nan 8.150 nan 0.000 0.403 35 P HA 0.301 nan 4.420 nan 0.000 0.276 35 P C -0.010 177.445 177.300 0.259 0.000 1.261 35 P CA -0.257 62.940 63.100 0.161 0.000 0.800 35 P CB 0.870 32.668 31.700 0.163 0.000 1.066 36 K N 0.457 120.976 120.400 0.197 0.000 2.228 36 K HA 0.049 4.367 4.320 -0.003 0.000 0.202 36 K C 0.877 177.568 176.600 0.152 0.000 1.051 36 K CA 1.026 57.441 56.287 0.213 0.000 0.960 36 K CB 0.039 32.606 32.500 0.111 0.000 0.743 36 K HN 0.498 nan 8.250 nan 0.000 0.458 37 R N -0.692 119.849 120.500 0.070 0.000 2.740 37 R HA 0.365 4.704 4.340 -0.003 0.000 0.273 37 R C -1.320 174.992 176.300 0.020 0.000 0.998 37 R CA -0.910 55.124 56.100 -0.111 0.000 0.900 37 R CB 2.002 32.239 30.300 -0.105 0.000 1.223 37 R HN 0.013 nan 8.270 nan 0.000 0.466 38 Y N -1.896 118.235 120.300 -0.282 0.000 2.624 38 Y HA 0.447 4.995 4.550 -0.003 0.000 0.334 38 Y C -1.715 174.086 175.900 -0.166 0.000 1.155 38 Y CA -1.421 56.584 58.100 -0.158 0.000 1.046 38 Y CB 1.332 39.740 38.460 -0.086 0.000 1.316 38 Y HN 0.309 nan 8.280 nan 0.000 0.457 39 K N 2.085 122.394 120.400 -0.151 0.000 2.250 39 K HA 0.587 4.906 4.320 -0.003 0.000 0.285 39 K C 0.315 176.775 176.600 -0.234 0.000 1.097 39 K CA 0.256 56.414 56.287 -0.216 0.000 0.913 39 K CB 1.300 33.771 32.500 -0.048 0.000 1.179 39 K HN 0.814 nan 8.250 nan 0.000 0.462 40 A N 3.896 126.413 122.820 -0.506 0.000 1.984 40 A HA -0.022 4.297 4.320 -0.003 0.000 0.214 40 A C 0.275 177.848 177.584 -0.019 0.000 1.173 40 A CA 0.395 52.288 52.037 -0.241 0.000 0.673 40 A CB -0.261 18.497 19.000 -0.404 0.000 0.830 40 A HN 0.939 nan 8.150 nan 0.000 0.453 41 N N -2.444 116.253 118.700 -0.004 0.000 6.190 41 N HA -0.184 4.554 4.740 -0.003 0.000 0.396 41 N C -0.467 175.194 175.510 0.252 0.000 1.008 41 N CA 1.667 54.784 53.050 0.113 0.000 2.116 41 N CB -0.993 37.526 38.487 0.053 0.000 0.691 41 N HN 1.038 nan 8.380 nan 0.000 0.575 42 Y N -3.868 116.467 120.300 0.058 0.000 2.713 42 Y HA 0.691 5.239 4.550 -0.003 0.000 0.335 42 Y C -1.279 174.702 175.900 0.135 0.000 1.222 42 Y CA -1.294 56.850 58.100 0.074 0.000 1.061 42 Y CB 0.715 39.204 38.460 0.048 0.000 1.314 42 Y HN 0.705 nan 8.280 nan 0.000 0.453 43 c N 1.983 120.661 118.600 0.129 0.000 2.355 43 c HA 0.871 5.439 4.570 -0.003 0.000 0.332 43 c C -0.186 173.983 174.090 0.132 0.000 1.255 43 c CA -0.339 56.033 56.329 0.072 0.000 1.792 43 c CB 0.765 43.333 42.510 0.098 0.000 2.300 43 c HN 0.730 nan 8.230 nan 0.000 0.515 44 S N 1.229 117.010 115.700 0.135 0.000 2.535 44 S HA 0.851 5.319 4.470 -0.003 0.000 0.272 44 S C -0.574 174.132 174.600 0.176 0.000 1.149 44 S CA 0.611 58.898 58.200 0.145 0.000 0.888 44 S CB 1.435 64.655 63.200 0.033 0.000 1.110 44 S HN 2.009 nan 8.310 nan 0.000 0.463 45 G N 2.654 111.527 108.800 0.121 0.000 2.353 45 G HA2 0.157 4.116 3.960 -0.003 0.000 0.424 45 G HA3 0.157 4.116 3.960 -0.003 0.000 0.424 45 G C -1.735 173.220 174.900 0.093 0.000 1.320 45 G CA -0.861 44.305 45.100 0.110 0.000 0.995 45 G HN 0.739 nan 8.290 nan 0.000 0.580 46 E N -1.380 118.873 120.200 0.088 0.000 2.319 46 E HA 0.505 4.853 4.350 -0.003 0.000 0.268 46 E C -0.624 176.045 176.600 0.115 0.000 1.050 46 E CA -0.343 56.114 56.400 0.096 0.000 0.878 46 E CB 1.607 31.364 29.700 0.095 0.000 1.066 46 E HN 0.474 nan 8.360 nan 0.000 0.406 47 c N 3.185 121.854 118.600 0.114 0.000 2.492 47 c HA 0.312 4.880 4.570 -0.003 0.000 0.284 47 c C -0.247 173.909 174.090 0.109 0.000 1.082 47 c CA -0.853 55.545 56.329 0.116 0.000 1.555 47 c CB -0.627 41.931 42.510 0.080 0.000 1.798 47 c HN 0.564 nan 8.230 nan 0.000 0.413 48 E N 0.911 121.232 120.200 0.201 0.000 2.227 48 E HA 0.506 4.855 4.350 -0.003 0.000 0.268 48 E C 0.428 177.039 176.600 0.019 0.000 0.990 48 E CA -0.584 55.917 56.400 0.170 0.000 0.856 48 E CB 1.329 31.213 29.700 0.306 0.000 1.159 48 E HN 0.588 nan 8.360 nan 0.000 0.401 49 F N 0.443 120.232 119.950 -0.269 0.000 3.078 49 F HA -0.450 4.076 4.527 -0.003 0.000 0.250 49 F C 0.931 176.441 175.800 -0.482 0.000 1.463 49 F CA 1.794 59.512 58.000 -0.469 0.000 1.788 49 F CB -0.665 37.812 39.000 -0.872 0.000 0.886 49 F HN 0.290 nan 8.300 nan 0.000 0.305 50 V N -1.057 118.128 119.914 -1.215 0.000 3.085 50 V HA 0.356 4.475 4.120 -0.003 0.000 0.345 50 V C -0.053 175.752 176.094 -0.483 0.000 1.397 50 V CA -0.541 61.270 62.300 -0.815 0.000 1.165 50 V CB -0.515 30.733 31.823 -0.959 0.000 1.153 50 V HN 0.415 nan 8.190 nan 0.000 0.495 51 F N 1.650 121.524 119.950 -0.126 0.000 2.607 51 F HA 0.460 4.985 4.527 -0.003 0.000 0.374 51 F C 1.339 177.103 175.800 -0.060 0.000 1.104 51 F CA -0.627 57.341 58.000 -0.054 0.000 1.296 51 F CB 0.312 39.323 39.000 0.019 0.000 1.085 51 F HN -0.035 nan 8.300 nan 0.000 0.584 52 L N 0.829 122.130 121.223 0.130 0.000 4.232 52 L HA -0.293 4.045 4.340 -0.003 0.000 0.415 52 L C 0.006 176.865 176.870 -0.019 0.000 1.168 52 L CA 0.735 55.604 54.840 0.048 0.000 0.966 52 L CB -2.065 40.033 42.059 0.065 0.000 2.052 52 L HN 0.758 nan 8.230 nan 0.000 0.887 53 Q N -0.282 119.479 119.800 -0.064 0.000 2.278 53 Q HA 0.426 4.764 4.340 -0.003 0.000 0.257 53 Q C 1.199 177.087 176.000 -0.187 0.000 0.928 53 Q CA 0.540 56.272 55.803 -0.117 0.000 0.932 53 Q CB 1.288 29.961 28.738 -0.108 0.000 1.221 53 Q HN 0.334 nan 8.270 nan 0.000 0.434 54 K N 2.155 122.332 120.400 -0.371 0.000 2.334 54 K HA 0.079 4.398 4.320 -0.003 0.000 0.195 54 K C -0.266 176.066 176.600 -0.446 0.000 1.045 54 K CA 0.898 56.895 56.287 -0.483 0.000 1.004 54 K CB 0.392 32.474 32.500 -0.698 0.000 0.837 54 K HN 0.492 nan 8.250 nan 0.000 0.510 55 Y N 0.394 120.711 120.300 0.028 0.000 2.335 55 Y HA 0.312 4.860 4.550 -0.003 0.000 0.338 55 Y C -1.644 174.291 175.900 0.058 0.000 0.977 55 Y CA -3.289 54.839 58.100 0.047 0.000 1.114 55 Y CB 1.870 40.369 38.460 0.064 0.000 1.182 55 Y HN -0.087 nan 8.280 nan 0.000 0.463 56 P HA -0.232 nan 4.420 nan 0.000 0.220 56 P C 1.432 178.822 177.300 0.150 0.000 1.148 56 P CA 1.716 64.888 63.100 0.121 0.000 0.803 56 P CB 0.262 32.019 31.700 0.095 0.000 0.782 57 H N 0.664 119.800 119.070 0.110 0.000 2.319 57 H HA -0.110 4.444 4.556 -0.003 0.000 0.297 57 H C 1.306 176.687 175.328 0.089 0.000 1.097 57 H CA 2.363 58.459 56.048 0.080 0.000 1.285 57 H CB -0.544 29.252 29.762 0.057 0.000 1.368 57 H HN 0.028 nan 8.280 nan 0.000 0.495 58 T N 0.272 114.935 114.554 0.181 0.000 2.607 58 T HA -0.228 4.120 4.350 -0.003 0.000 0.267 58 T C 1.970 176.696 174.700 0.042 0.000 1.049 58 T CA 1.714 63.889 62.100 0.126 0.000 1.162 58 T CB -0.701 68.271 68.868 0.174 0.000 0.863 58 T HN 0.585 nan 8.240 nan 0.000 0.424 59 H N 0.610 119.657 119.070 -0.040 0.000 2.462 59 H HA 0.132 4.686 4.556 -0.003 0.000 0.292 59 H C 2.250 177.565 175.328 -0.021 0.000 1.049 59 H CA 0.708 56.730 56.048 -0.042 0.000 1.334 59 H CB -0.149 29.544 29.762 -0.115 0.000 1.404 59 H HN 0.286 nan 8.280 nan 0.000 0.544 60 L N -0.152 121.043 121.223 -0.046 0.000 2.046 60 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 60 L C 2.706 179.472 176.870 -0.174 0.000 1.077 60 L CA 0.767 55.545 54.840 -0.102 0.000 0.747 60 L CB -0.275 41.730 42.059 -0.090 0.000 0.896 60 L HN 0.091 nan 8.230 nan 0.000 0.432 61 V N -0.940 118.824 119.914 -0.250 0.000 2.427 61 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 61 V C 2.394 178.411 176.094 -0.127 0.000 1.051 61 V CA 1.916 64.091 62.300 -0.208 0.000 1.048 61 V CB -0.646 31.028 31.823 -0.249 0.000 0.666 61 V HN 0.496 nan 8.190 nan 0.000 0.456 62 H N 0.091 119.030 119.070 -0.218 0.000 2.353 62 H HA -0.146 4.408 4.556 -0.003 0.000 0.300 62 H C 2.389 177.573 175.328 -0.241 0.000 1.090 62 H CA 2.017 57.935 56.048 -0.216 0.000 1.327 62 H CB 0.134 29.744 29.762 -0.253 0.000 1.383 62 H HN 0.450 nan 8.280 nan 0.000 0.508 63 Q N -0.534 119.116 119.800 -0.249 0.000 2.083 63 Q HA -0.033 4.306 4.340 -0.003 0.000 0.198 63 Q C 2.524 178.438 176.000 -0.144 0.000 0.969 63 Q CA 0.865 56.549 55.803 -0.197 0.000 0.838 63 Q CB -0.042 28.600 28.738 -0.159 0.000 0.900 63 Q HN 0.584 nan 8.270 nan 0.000 0.436 64 A N 1.763 124.505 122.820 -0.130 0.000 2.070 64 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 64 A C 0.854 178.374 177.584 -0.106 0.000 1.159 64 A CA 0.871 52.850 52.037 -0.097 0.000 0.656 64 A CB -0.630 18.320 19.000 -0.084 0.000 0.800 64 A HN 0.532 nan 8.150 nan 0.000 0.453 65 N N -0.474 118.133 118.700 -0.154 0.000 2.666 65 N HA -0.113 4.625 4.740 -0.003 0.000 0.274 65 N C -2.318 173.132 175.510 -0.099 0.000 1.043 65 N CA 0.901 53.853 53.050 -0.163 0.000 0.782 65 N CB -0.645 37.733 38.487 -0.183 0.000 0.912 65 N HN 0.460 nan 8.380 nan 0.000 0.556 66 P HA 0.252 nan 4.420 nan 0.000 0.280 66 P C -0.569 176.709 177.300 -0.037 0.000 1.272 66 P CA -0.496 62.576 63.100 -0.047 0.000 0.819 66 P CB 0.655 32.334 31.700 -0.034 0.000 1.122 67 R N -0.122 120.364 120.500 -0.024 0.000 2.522 67 R HA 0.380 4.718 4.340 -0.003 0.000 0.284 67 R C 1.289 177.583 176.300 -0.009 0.000 1.032 67 R CA 0.680 56.770 56.100 -0.016 0.000 1.049 67 R CB -0.882 29.412 30.300 -0.011 0.000 0.956 67 R HN 0.869 nan 8.270 nan 0.000 0.422 68 G N 1.523 110.319 108.800 -0.006 0.000 2.199 68 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.254 68 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.254 68 G C 0.142 175.047 174.900 0.008 0.000 0.982 68 G CA 0.284 45.386 45.100 0.003 0.000 0.632 68 G HN 0.728 nan 8.290 nan 0.000 0.529 69 S N 0.597 116.297 115.700 0.000 0.000 2.414 69 S HA 0.747 5.216 4.470 -0.003 0.000 0.290 69 S C 0.752 175.363 174.600 0.017 0.000 1.160 69 S CA 0.551 58.757 58.200 0.008 0.000 1.069 69 S CB 1.399 64.591 63.200 -0.012 0.000 1.012 69 S HN 1.796 nan 8.310 nan 0.000 0.510 70 A N 4.085 126.929 122.820 0.040 0.000 2.327 70 A HA 0.684 5.002 4.320 -0.003 0.000 0.255 70 A C 1.029 178.668 177.584 0.093 0.000 1.099 70 A CA -0.170 51.901 52.037 0.056 0.000 0.801 70 A CB -0.557 18.477 19.000 0.057 0.000 1.062 70 A HN 1.190 nan 8.150 nan 0.000 0.496 71 G N -0.256 108.616 108.800 0.119 0.000 2.667 71 G HA2 0.472 4.430 3.960 -0.003 0.000 0.250 71 G HA3 0.472 4.430 3.960 -0.003 0.000 0.250 71 G C -2.123 172.855 174.900 0.129 0.000 1.212 71 G CA -0.748 44.459 45.100 0.178 0.000 0.874 71 G HN 0.673 nan 8.290 nan 0.000 0.561 72 P HA 0.237 nan 4.420 nan 0.000 0.269 72 P C 0.059 177.411 177.300 0.087 0.000 1.215 72 P CA -0.217 62.938 63.100 0.093 0.000 0.780 72 P CB 0.594 32.332 31.700 0.064 0.000 0.898 73 C N 0.211 119.565 119.300 0.091 0.000 2.779 73 C HA 0.560 5.019 4.460 -0.003 0.000 0.314 73 C C 0.433 175.477 174.990 0.090 0.000 1.231 73 C CA -1.121 57.949 59.018 0.087 0.000 1.652 73 C CB 0.954 28.744 27.740 0.084 0.000 2.198 73 C HN 0.754 nan 8.230 nan 0.000 0.483 74 c N 2.862 121.515 118.600 0.089 0.000 2.566 74 c HA 0.681 5.250 4.570 -0.003 0.000 0.393 74 c C 0.551 174.697 174.090 0.094 0.000 1.309 74 c CA 1.159 57.542 56.329 0.089 0.000 1.801 74 c CB -1.473 41.093 42.510 0.093 0.000 2.493 74 c HN 1.103 nan 8.230 nan 0.000 0.575 75 T N 6.372 120.980 114.554 0.091 0.000 2.853 75 T HA 0.524 4.872 4.350 -0.003 0.000 0.311 75 T C -2.956 171.796 174.700 0.088 0.000 1.307 75 T CA -0.700 61.456 62.100 0.094 0.000 1.019 75 T CB 1.881 70.807 68.868 0.097 0.000 1.264 75 T HN 0.438 nan 8.240 nan 0.000 0.497 76 P HA 0.184 nan 4.420 nan 0.000 0.267 76 P C 0.470 177.818 177.300 0.079 0.000 1.205 76 P CA 0.089 63.234 63.100 0.076 0.000 0.765 76 P CB 0.485 32.232 31.700 0.078 0.000 0.828 77 T N -0.125 114.467 114.554 0.064 0.000 3.001 77 T HA 0.213 4.561 4.350 -0.003 0.000 0.251 77 T C 0.343 175.066 174.700 0.039 0.000 1.040 77 T CA 0.063 62.206 62.100 0.073 0.000 0.985 77 T CB 0.276 69.170 68.868 0.043 0.000 1.011 77 T HN 0.274 nan 8.240 nan 0.000 0.509 78 K N 0.777 121.191 120.400 0.025 0.000 2.535 78 K HA 0.546 4.864 4.320 -0.003 0.000 0.251 78 K C -1.571 175.044 176.600 0.026 0.000 0.942 78 K CA -0.789 55.503 56.287 0.008 0.000 0.798 78 K CB 1.587 34.071 32.500 -0.027 0.000 1.267 78 K HN -0.025 nan 8.250 nan 0.000 0.434 79 M N 1.496 121.113 119.600 0.029 0.000 2.662 79 M HA 0.475 4.953 4.480 -0.003 0.000 0.310 79 M C -0.642 175.679 176.300 0.034 0.000 1.204 79 M CA -0.850 54.475 55.300 0.042 0.000 0.891 79 M CB 1.737 34.366 32.600 0.048 0.000 1.732 79 M HN 0.509 nan 8.290 nan 0.000 0.467 80 S N 1.812 117.538 115.700 0.044 0.000 2.542 80 S HA 0.772 5.241 4.470 -0.003 0.000 0.293 80 S C -2.545 172.073 174.600 0.030 0.000 1.089 80 S CA -1.052 57.168 58.200 0.034 0.000 0.961 80 S CB 2.551 65.774 63.200 0.039 0.000 1.062 80 S HN 0.412 nan 8.310 nan 0.000 0.483 81 P HA 0.487 nan 4.420 nan 0.000 0.276 81 P C -0.972 176.310 177.300 -0.031 0.000 1.261 81 P CA -0.568 62.526 63.100 -0.011 0.000 0.800 81 P CB 0.397 32.089 31.700 -0.014 0.000 1.066 82 I N -2.384 118.137 120.570 -0.081 0.000 2.785 82 I HA 0.519 4.687 4.170 -0.003 0.000 0.302 82 I C -0.420 175.634 176.117 -0.106 0.000 1.069 82 I CA -1.205 60.036 61.300 -0.098 0.000 1.045 82 I CB 1.923 39.799 38.000 -0.207 0.000 1.236 82 I HN 0.019 nan 8.210 nan 0.000 0.429 83 N N 5.856 124.511 118.700 -0.076 0.000 2.497 83 N HA 0.472 5.210 4.740 -0.003 0.000 0.271 83 N C -0.891 174.547 175.510 -0.121 0.000 1.142 83 N CA 0.103 53.071 53.050 -0.138 0.000 0.965 83 N CB 1.338 39.831 38.487 0.011 0.000 1.077 83 N HN 0.614 nan 8.380 nan 0.000 0.462 84 M N 1.505 120.983 119.600 -0.203 0.000 2.572 84 M HA 0.419 4.897 4.480 -0.003 0.000 0.299 84 M C -1.077 175.229 176.300 0.010 0.000 1.205 84 M CA -0.990 54.283 55.300 -0.045 0.000 0.876 84 M CB 2.497 35.086 32.600 -0.017 0.000 1.728 84 M HN 0.197 nan 8.290 nan 0.000 0.458 85 L N 3.306 124.579 121.223 0.083 0.000 2.349 85 L HA 0.701 5.039 4.340 -0.003 0.000 0.278 85 L C -1.554 175.322 176.870 0.010 0.000 0.996 85 L CA -0.166 54.678 54.840 0.007 0.000 0.825 85 L CB 1.183 43.254 42.059 0.020 0.000 1.243 85 L HN 0.650 nan 8.230 nan 0.000 0.412 86 Y N 1.895 122.110 120.300 -0.142 0.000 2.670 86 Y HA 0.655 5.203 4.550 -0.003 0.000 0.334 86 Y C -1.592 174.219 175.900 -0.148 0.000 1.185 86 Y CA -1.763 56.281 58.100 -0.093 0.000 1.053 86 Y CB 0.679 39.196 38.460 0.095 0.000 1.298 86 Y HN 0.316 nan 8.280 nan 0.000 0.459 87 F N 3.249 123.380 119.950 0.302 0.000 2.420 87 F HA 0.302 4.827 4.527 -0.003 0.000 0.352 87 F C 0.631 176.584 175.800 0.255 0.000 1.108 87 F CA -0.489 57.619 58.000 0.180 0.000 1.162 87 F CB 0.629 39.735 39.000 0.176 0.000 1.118 87 F HN 0.696 nan 8.300 nan 0.000 0.510 88 N N 1.397 120.251 118.700 0.257 0.000 2.332 88 N HA 0.167 4.906 4.740 -0.003 0.000 0.282 88 N C 1.326 176.891 175.510 0.092 0.000 1.288 88 N CA -0.119 53.047 53.050 0.193 0.000 0.949 88 N CB -0.306 38.246 38.487 0.110 0.000 1.108 88 N HN 0.572 nan 8.380 nan 0.000 0.542 89 G N -1.668 107.135 108.800 0.006 0.000 2.598 89 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.215 89 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.215 89 G C 0.767 175.661 174.900 -0.010 0.000 1.131 89 G CA 0.240 45.315 45.100 -0.041 0.000 0.785 89 G HN 0.579 nan 8.290 nan 0.000 0.539 90 K N 0.151 120.563 120.400 0.020 0.000 2.372 90 K HA 0.113 4.431 4.320 -0.003 0.000 0.200 90 K C 0.274 176.906 176.600 0.053 0.000 1.022 90 K CA -0.128 56.172 56.287 0.023 0.000 1.125 90 K CB 0.555 33.066 32.500 0.018 0.000 0.855 90 K HN -0.021 nan 8.250 nan 0.000 0.524 91 E N 0.769 121.027 120.200 0.097 0.000 2.637 91 E HA -0.208 4.140 4.350 -0.003 0.000 0.265 91 E C -0.757 176.006 176.600 0.271 0.000 1.073 91 E CA 0.975 57.478 56.400 0.173 0.000 0.778 91 E CB -1.840 27.881 29.700 0.037 0.000 1.362 91 E HN 0.533 nan 8.360 nan 0.000 0.413 92 Q N -0.306 119.604 119.800 0.183 0.000 2.230 92 Q HA 0.544 4.882 4.340 -0.003 0.000 0.248 92 Q C 0.704 176.717 176.000 0.021 0.000 0.915 92 Q CA -0.561 55.306 55.803 0.106 0.000 0.900 92 Q CB 1.107 29.861 28.738 0.027 0.000 1.229 92 Q HN 0.185 nan 8.270 nan 0.000 0.439 93 I N 3.127 123.643 120.570 -0.089 0.000 2.379 93 I HA 0.137 4.305 4.170 -0.003 0.000 0.290 93 I C -0.396 175.551 176.117 -0.284 0.000 1.063 93 I CA -0.027 61.086 61.300 -0.311 0.000 1.351 93 I CB 0.236 38.072 38.000 -0.273 0.000 1.410 93 I HN 0.322 nan 8.210 nan 0.000 0.505 94 I N 7.202 127.492 120.570 -0.467 0.000 2.498 94 I HA 0.223 4.391 4.170 -0.003 0.000 0.290 94 I C -0.656 175.158 176.117 -0.506 0.000 1.032 94 I CA -0.803 60.203 61.300 -0.490 0.000 1.073 94 I CB 1.731 39.318 38.000 -0.689 0.000 1.251 94 I HN 0.431 nan 8.210 nan 0.000 0.426 95 Y N 4.881 124.997 120.300 -0.308 0.000 2.326 95 Y HA 0.709 5.257 4.550 -0.003 0.000 0.337 95 Y C 0.153 176.015 175.900 -0.062 0.000 1.023 95 Y CA -0.128 57.875 58.100 -0.163 0.000 1.143 95 Y CB 1.469 39.871 38.460 -0.097 0.000 1.183 95 Y HN 0.663 nan 8.280 nan 0.000 0.485 96 G N 5.276 113.759 108.800 -0.528 0.000 2.698 96 G HA2 0.298 4.257 3.960 -0.003 0.000 0.293 96 G HA3 0.298 4.257 3.960 -0.003 0.000 0.293 96 G C -2.085 172.592 174.900 -0.371 0.000 1.437 96 G CA -1.236 43.681 45.100 -0.305 0.000 0.852 96 G HN 0.592 nan 8.290 nan 0.000 0.499 97 K N 1.125 121.391 120.400 -0.224 0.000 2.248 97 K HA 0.442 4.760 4.320 -0.003 0.000 0.281 97 K C -0.343 176.205 176.600 -0.087 0.000 1.054 97 K CA -0.616 55.580 56.287 -0.152 0.000 0.903 97 K CB 0.572 33.027 32.500 -0.075 0.000 1.077 97 K HN 0.200 nan 8.250 nan 0.000 0.474 98 I N 7.451 127.967 120.570 -0.091 0.000 2.328 98 I HA 0.265 4.433 4.170 -0.003 0.000 0.287 98 I C -2.190 173.902 176.117 -0.040 0.000 1.012 98 I CA -3.010 58.248 61.300 -0.071 0.000 1.195 98 I CB 0.803 38.743 38.000 -0.099 0.000 1.350 98 I HN 0.435 nan 8.210 nan 0.000 0.464 99 P HA 0.131 nan 4.420 nan 0.000 0.269 99 P C 0.281 177.594 177.300 0.022 0.000 1.215 99 P CA 0.037 63.138 63.100 0.001 0.000 0.780 99 P CB 0.680 32.383 31.700 0.005 0.000 0.898 100 A N 1.737 124.576 122.820 0.032 0.000 2.791 100 A HA -0.202 4.117 4.320 -0.003 0.000 0.292 100 A C 1.072 178.707 177.584 0.084 0.000 1.487 100 A CA 1.029 53.099 52.037 0.056 0.000 0.760 100 A CB -2.393 16.640 19.000 0.055 0.000 1.031 100 A HN 0.435 nan 8.150 nan 0.000 0.503 101 M N -1.509 118.137 119.600 0.076 0.000 2.486 101 M HA 0.158 4.636 4.480 -0.003 0.000 0.264 101 M C 0.538 176.979 176.300 0.236 0.000 1.125 101 M CA 1.068 56.441 55.300 0.121 0.000 1.144 101 M CB 0.066 32.633 32.600 -0.054 0.000 1.353 101 M HN 0.420 nan 8.290 nan 0.000 0.466 102 V N 0.509 120.527 119.914 0.174 0.000 2.604 102 V HA 0.365 4.483 4.120 -0.003 0.000 0.305 102 V C -0.433 175.732 176.094 0.117 0.000 1.043 102 V CA -1.129 61.286 62.300 0.192 0.000 0.888 102 V CB 2.797 34.723 31.823 0.172 0.000 0.995 102 V HN -0.052 nan 8.190 nan 0.000 0.429 103 V N 3.705 123.681 119.914 0.104 0.000 2.432 103 V HA 0.347 4.465 4.120 -0.003 0.000 0.275 103 V C 0.496 176.623 176.094 0.055 0.000 1.043 103 V CA 0.172 62.519 62.300 0.077 0.000 0.925 103 V CB 1.500 33.372 31.823 0.082 0.000 0.985 103 V HN 0.982 nan 8.190 nan 0.000 0.466 104 D N 5.104 125.530 120.400 0.043 0.000 2.338 104 D HA 0.184 4.822 4.640 -0.003 0.000 0.208 104 D C 0.770 177.084 176.300 0.023 0.000 0.997 104 D CA 0.618 54.637 54.000 0.031 0.000 0.880 104 D CB 0.363 41.179 40.800 0.026 0.000 0.980 104 D HN 0.554 nan 8.370 nan 0.000 0.509 105 R N -0.426 120.088 120.500 0.023 0.000 2.594 105 R HA 0.449 4.787 4.340 -0.003 0.000 0.265 105 R C -1.892 174.423 176.300 0.025 0.000 1.070 105 R CA -0.486 55.627 56.100 0.021 0.000 0.909 105 R CB 1.403 31.716 30.300 0.022 0.000 1.243 105 R HN -0.031 nan 8.270 nan 0.000 0.455 106 c N 1.905 120.516 118.600 0.019 0.000 2.456 106 c HA 0.965 5.534 4.570 -0.003 0.000 0.325 106 c C 0.332 174.439 174.090 0.028 0.000 1.217 106 c CA -0.355 55.990 56.329 0.028 0.000 1.687 106 c CB 1.163 43.683 42.510 0.017 0.000 2.270 106 c HN 0.947 nan 8.230 nan 0.000 0.499 107 G N 0.277 109.101 108.800 0.039 0.000 2.682 107 G HA2 0.597 4.555 3.960 -0.003 0.000 0.290 107 G HA3 0.597 4.555 3.960 -0.003 0.000 0.290 107 G C -1.638 173.292 174.900 0.049 0.000 1.425 107 G CA -0.320 44.796 45.100 0.026 0.000 0.807 107 G HN 0.780 nan 8.290 nan 0.000 0.482 108 c N 1.026 119.649 118.600 0.039 0.000 2.285 108 c HA 0.800 5.368 4.570 -0.003 0.000 0.335 108 c C 0.717 174.859 174.090 0.087 0.000 1.267 108 c CA -0.298 56.068 56.329 0.062 0.000 1.762 108 c CB -0.294 42.248 42.510 0.053 0.000 2.365 108 c HN 0.693 nan 8.230 nan 0.000 0.527 109 S N 0.000 115.778 115.700 0.131 0.000 2.498 109 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 109 S CA 0.000 58.318 58.200 0.197 0.000 1.107 109 S CB 0.000 63.339 63.200 0.232 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517