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 2dkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLP PPRALTLAAV TPRTVHLTWQ PSAGATHYLV RCSPASPKGE DATA SEQUENCE EEEREVQVGR PEVLLDGLEP GRDYEVSVQS LRGPEGSEAR GIRARTPTSG DATA SEQUENCE PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 0.757 116.463 115.700 0.010 0.000 2.411 2 S HA 0.195 4.671 4.470 0.010 0.000 0.304 2 S C 0.681 175.287 174.600 0.008 0.000 1.098 2 S CA -0.441 57.766 58.200 0.010 0.000 1.068 2 S CB 0.805 64.013 63.200 0.013 0.000 1.032 2 S HN 0.029 8.345 8.310 0.010 0.000 0.511 3 S N 5.191 120.895 115.700 0.007 0.000 2.408 3 S HA -0.237 4.236 4.470 0.005 0.000 0.241 3 S C 0.678 175.282 174.600 0.006 0.000 1.080 3 S CA 1.101 59.305 58.200 0.006 0.000 1.109 3 S CB 0.383 63.586 63.200 0.005 0.000 0.966 3 S HN 0.727 9.041 8.310 0.007 0.000 0.449 4 G N 0.304 109.108 108.800 0.007 0.000 2.867 4 G HA2 -0.100 3.866 3.960 0.009 0.000 0.182 4 G HA3 -0.100 3.864 3.960 0.007 0.000 0.182 4 G C -1.570 173.334 174.900 0.007 0.000 1.029 4 G CA -0.567 44.537 45.100 0.007 0.000 1.093 4 G HN -0.026 8.265 8.290 0.008 0.003 0.585 5 S N 0.169 115.873 115.700 0.008 0.000 2.537 5 S HA 0.229 4.703 4.470 0.006 0.000 0.270 5 S C -0.785 173.820 174.600 0.007 0.000 1.142 5 S CA -0.205 57.999 58.200 0.006 0.000 0.870 5 S CB 1.876 65.079 63.200 0.005 0.000 1.112 5 S HN -0.353 7.962 8.310 0.009 0.000 0.466 6 S N 3.238 118.942 115.700 0.006 0.000 2.434 6 S HA 0.209 4.684 4.470 0.008 0.000 0.318 6 S C -0.448 174.154 174.600 0.003 0.000 1.062 6 S CA 0.017 58.221 58.200 0.006 0.000 1.116 6 S CB 0.103 63.306 63.200 0.006 0.000 0.977 6 S HN 0.459 8.772 8.310 0.005 0.000 0.480 7 G N 3.612 112.414 108.800 0.003 0.000 3.584 7 G HA2 0.150 4.110 3.960 -0.001 0.000 0.152 7 G HA3 0.150 4.111 3.960 0.001 0.000 0.152 7 G C -2.681 172.219 174.900 -0.001 0.000 1.298 7 G CA 1.007 46.108 45.100 0.001 0.000 0.935 7 G HN 0.261 8.553 8.290 0.005 0.000 0.516 8 P HA 0.175 4.594 4.420 -0.002 0.000 0.272 8 P C -1.415 175.886 177.300 0.002 0.000 1.240 8 P CA -0.574 62.527 63.100 0.000 0.000 0.791 8 P CB 0.741 32.443 31.700 0.002 0.000 0.978 9 L N 1.098 122.320 121.223 -0.001 0.000 2.435 9 L HA 0.384 4.728 4.340 0.007 0.000 0.253 9 L C -1.963 174.912 176.870 0.008 0.000 1.087 9 L CA -3.351 51.490 54.840 0.002 0.000 0.950 9 L CB 1.042 43.094 42.059 -0.012 0.000 1.304 9 L HN 0.056 8.284 8.230 -0.003 0.000 0.453 10 P HA 0.293 4.719 4.420 0.010 0.000 0.271 10 P C -2.173 175.144 177.300 0.028 0.000 1.233 10 P CA -2.064 61.047 63.100 0.019 0.000 0.764 10 P CB 0.048 31.762 31.700 0.024 0.000 0.825 11 P HA 0.314 4.741 4.420 0.012 0.000 0.273 11 P C -1.648 175.649 177.300 -0.005 0.000 1.250 11 P CA -2.078 61.021 63.100 -0.003 0.000 0.793 11 P CB -0.303 31.379 31.700 -0.031 0.000 1.011 12 P HA -0.005 4.443 4.420 0.047 0.000 0.271 12 P C -0.903 176.374 177.300 -0.039 0.000 1.226 12 P CA -0.105 62.966 63.100 -0.049 0.000 0.765 12 P CB 0.682 32.204 31.700 -0.296 0.000 0.835 13 R N 4.378 124.887 120.500 0.016 0.000 2.310 13 R HA 0.006 4.340 4.340 -0.010 0.000 0.199 13 R C 0.858 177.176 176.300 0.032 0.000 0.891 13 R CA 0.811 56.917 56.100 0.010 0.000 1.060 13 R CB 0.413 30.719 30.300 0.010 0.000 1.188 13 R HN 0.230 8.528 8.270 0.046 0.000 0.607 14 A N 1.783 124.638 122.820 0.058 0.000 3.029 14 A HA 0.022 4.365 4.320 0.038 0.000 0.251 14 A C -1.642 175.997 177.584 0.092 0.000 1.749 14 A CA -0.734 51.339 52.037 0.060 0.000 1.386 14 A CB -1.955 17.075 19.000 0.050 0.000 1.043 14 A HN 0.155 8.347 8.150 0.070 0.000 0.638 15 L N 1.748 123.021 121.223 0.083 0.000 2.315 15 L HA 0.202 4.801 4.340 0.196 -0.142 0.283 15 L C 0.079 176.988 176.870 0.065 0.000 1.089 15 L CA 0.410 55.316 54.840 0.109 0.000 0.833 15 L CB 0.104 42.202 42.059 0.064 0.000 1.170 15 L HN -0.287 7.885 8.230 0.052 0.089 0.442 16 T N 6.877 121.465 114.554 0.057 0.000 2.916 16 T HA 0.245 4.608 4.350 0.021 0.000 0.305 16 T C -2.017 172.681 174.700 -0.004 0.000 1.119 16 T CA -1.144 60.966 62.100 0.017 0.000 1.008 16 T CB 3.190 72.056 68.868 -0.003 0.000 1.129 16 T HN 0.305 8.592 8.240 0.078 0.000 0.480 17 L N 5.264 126.486 121.223 -0.003 0.000 2.325 17 L HA 0.033 4.363 4.340 -0.017 0.000 0.284 17 L C 0.537 177.381 176.870 -0.043 0.000 1.089 17 L CA -0.365 54.467 54.840 -0.013 0.000 0.836 17 L CB 0.515 42.584 42.059 0.016 0.000 1.184 17 L HN 0.492 8.726 8.230 0.006 0.000 0.444 18 A N 7.783 130.535 122.820 -0.113 0.000 1.930 18 A HA -0.144 4.119 4.320 -0.096 0.000 0.217 18 A C -0.501 177.076 177.584 -0.012 0.000 1.175 18 A CA 1.564 53.529 52.037 -0.122 0.000 0.627 18 A CB 0.603 19.403 19.000 -0.334 0.000 0.815 18 A HN 0.266 8.313 8.150 -0.170 0.000 0.443 19 A N -5.687 117.155 122.820 0.035 0.000 2.604 19 A HA 0.178 4.524 4.320 0.042 0.000 0.295 19 A C -3.123 174.501 177.584 0.067 0.000 1.067 19 A CA -0.322 51.754 52.037 0.066 0.000 0.683 19 A CB 2.462 21.524 19.000 0.104 0.000 1.281 19 A HN -0.717 7.448 8.150 0.026 0.000 0.407 20 V N 1.592 121.536 119.914 0.050 0.000 2.304 20 V HA 0.342 4.497 4.120 0.058 0.000 0.278 20 V C -1.696 174.424 176.094 0.043 0.000 1.018 20 V CA -1.154 61.175 62.300 0.049 0.000 0.814 20 V CB 0.795 32.643 31.823 0.041 0.000 1.021 20 V HN 0.209 8.424 8.190 0.042 0.000 0.440 21 T N 10.771 125.352 114.554 0.045 0.000 2.829 21 T HA 0.498 4.865 4.350 0.030 0.000 0.280 21 T C -1.670 173.053 174.700 0.039 0.000 0.999 21 T CA -2.970 59.150 62.100 0.034 0.000 0.983 21 T CB 0.903 69.784 68.868 0.022 0.000 0.968 21 T HN -0.259 8.012 8.240 0.052 0.000 0.446 22 P HA 0.011 4.465 4.420 0.057 0.000 0.239 22 P C -1.332 175.993 177.300 0.042 0.000 1.184 22 P CA 1.177 64.303 63.100 0.044 0.000 0.760 22 P CB 0.743 32.464 31.700 0.034 0.000 0.884 23 R N -7.283 113.233 120.500 0.028 0.000 2.369 23 R HA 0.159 4.514 4.340 0.025 0.000 0.210 23 R C -0.710 175.591 176.300 0.003 0.000 0.881 23 R CA 0.491 56.602 56.100 0.017 0.000 1.031 23 R CB 1.619 31.924 30.300 0.008 0.000 1.184 23 R HN -0.219 7.972 8.270 0.024 0.093 0.581 24 T N -4.192 110.363 114.554 0.002 0.000 2.853 24 T HA 0.534 5.012 4.350 -0.036 -0.149 0.311 24 T C -2.268 172.434 174.700 0.004 0.000 1.307 24 T CA -1.658 60.432 62.100 -0.016 0.000 1.019 24 T CB 3.428 72.278 68.868 -0.030 0.000 1.264 24 T HN -0.720 7.419 8.240 0.013 0.109 0.497 25 V N 1.350 121.263 119.914 -0.002 0.000 2.487 25 V HA 0.197 4.354 4.120 0.063 0.000 0.298 25 V C -2.307 173.852 176.094 0.107 0.000 1.028 25 V CA -1.084 61.242 62.300 0.043 0.000 0.860 25 V CB 3.146 34.977 31.823 0.012 0.000 0.991 25 V HN 0.071 8.241 8.190 -0.032 0.000 0.427 26 H N 8.064 127.133 119.070 -0.000 0.000 2.466 26 H HA 0.639 5.345 4.556 -0.009 -0.155 0.338 26 H C -1.823 173.512 175.328 0.013 0.000 1.091 26 H CA -2.516 53.529 56.048 -0.005 0.000 1.207 26 H CB 3.381 33.131 29.762 -0.020 0.000 1.466 26 H HN -0.197 8.185 8.280 0.170 0.000 0.493 27 L N 6.826 128.028 121.223 -0.035 0.000 2.371 27 L HA 0.470 4.757 4.340 -0.088 0.000 0.262 27 L C -2.227 174.481 176.870 -0.271 0.000 1.006 27 L CA -1.336 53.465 54.840 -0.066 0.000 0.818 27 L CB 4.945 47.115 42.059 0.184 0.000 1.354 27 L HN 0.476 8.790 8.230 0.140 0.000 0.415 28 T N -0.902 113.534 114.554 -0.197 0.000 3.032 28 T HA 0.560 4.636 4.350 -0.718 -0.157 0.312 28 T C -1.566 173.069 174.700 -0.109 0.000 1.078 28 T CA -0.834 61.041 62.100 -0.376 0.000 1.028 28 T CB 1.958 70.600 68.868 -0.378 0.000 1.091 28 T HN -0.054 8.153 8.240 -0.054 0.000 0.457 29 W N 2.016 123.229 121.300 -0.144 0.000 3.055 29 W HA 0.767 5.647 4.660 -0.100 -0.279 0.340 29 W C -1.920 174.522 176.519 -0.129 0.000 1.180 29 W CA -1.683 55.586 57.345 -0.127 0.000 1.077 29 W CB 1.110 30.488 29.460 -0.136 0.000 1.479 29 W HN -0.372 7.151 8.180 -1.095 0.000 0.593 30 Q N -0.211 119.710 119.800 0.202 0.000 2.293 30 Q HA 0.224 4.567 4.340 0.005 0.000 0.251 30 Q C -1.377 174.721 176.000 0.164 0.000 0.930 30 Q CA -1.798 54.064 55.803 0.098 0.000 0.893 30 Q CB 0.719 29.506 28.738 0.083 0.000 1.215 30 Q HN 0.224 8.654 8.270 0.268 0.000 0.425 31 P HA 0.013 4.533 4.420 0.167 0.000 0.272 31 P C -1.310 176.111 177.300 0.203 0.000 1.223 31 P CA -0.405 62.788 63.100 0.155 0.000 0.784 31 P CB 0.701 32.471 31.700 0.116 0.000 0.923 32 S N 1.542 117.432 115.700 0.315 0.000 2.654 32 S HA 0.013 4.573 4.470 0.151 0.000 0.283 32 S C -0.009 174.670 174.600 0.131 0.000 1.180 32 S CA -0.996 57.330 58.200 0.210 0.000 1.021 32 S CB 1.372 64.713 63.200 0.236 0.000 1.018 32 S HN -0.212 8.416 8.310 0.529 0.000 0.532 33 A N 3.187 126.052 122.820 0.076 0.000 2.294 33 A HA 0.203 4.552 4.320 0.050 0.000 0.316 33 A C -0.788 176.808 177.584 0.020 0.000 1.359 33 A CA -0.392 51.672 52.037 0.045 0.000 0.956 33 A CB -0.421 18.600 19.000 0.034 0.000 1.155 33 A HN 0.566 8.758 8.150 0.070 0.000 0.544 34 G N 2.926 111.730 108.800 0.007 0.000 2.491 34 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.203 34 G HA3 -0.268 3.682 3.960 -0.018 0.000 0.203 34 G C -0.589 174.278 174.900 -0.056 0.000 1.052 34 G CA -0.351 44.739 45.100 -0.018 0.000 0.675 34 G HN 0.071 8.370 8.290 0.016 0.000 0.504 35 A N 0.663 123.435 122.820 -0.081 0.000 2.483 35 A HA -0.152 4.037 4.320 -0.218 0.000 0.238 35 A C -0.957 176.480 177.584 -0.245 0.000 1.070 35 A CA 0.796 52.712 52.037 -0.202 0.000 0.770 35 A CB 0.229 19.085 19.000 -0.241 0.000 1.008 35 A HN -0.429 7.636 8.150 -0.039 0.062 0.497 36 T N 1.771 116.131 114.554 -0.322 0.000 3.023 36 T HA 0.051 4.329 4.350 -0.119 0.000 0.249 36 T C -0.367 174.201 174.700 -0.220 0.000 1.050 36 T CA 0.846 62.840 62.100 -0.176 0.000 1.088 36 T CB 1.449 70.321 68.868 0.006 0.000 0.946 36 T HN 0.024 8.006 8.240 -0.429 0.000 0.480 37 H N -2.899 115.917 119.070 -0.424 0.000 2.990 37 H HA 0.463 4.717 4.556 -0.503 0.000 0.343 37 H C -2.663 172.290 175.328 -0.625 0.000 1.270 37 H CA -1.695 54.075 56.048 -0.462 0.000 1.118 37 H CB 1.512 31.186 29.762 -0.146 0.000 1.861 37 H HN -0.271 7.469 8.280 -0.900 0.000 0.544 38 Y N -4.342 116.092 120.300 0.223 0.000 2.425 38 Y HA 0.631 5.395 4.550 0.053 -0.182 0.344 38 Y C -1.412 174.584 175.900 0.161 0.000 0.969 38 Y CA -2.187 56.004 58.100 0.151 0.000 1.052 38 Y CB 2.819 41.414 38.460 0.226 0.000 1.215 38 Y HN -0.084 8.361 8.280 0.274 0.000 0.451 39 L N 2.612 123.966 121.223 0.219 0.000 2.260 39 L HA 0.334 4.773 4.340 0.165 0.000 0.289 39 L C -1.324 175.597 176.870 0.085 0.000 1.057 39 L CA -0.911 54.015 54.840 0.143 0.000 0.811 39 L CB 0.843 42.958 42.059 0.092 0.000 1.184 39 L HN 0.093 8.423 8.230 0.167 0.000 0.429 40 V N 8.184 128.158 119.914 0.100 0.000 2.328 40 V HA 0.149 4.409 4.120 0.004 -0.138 0.278 40 V C -1.856 174.263 176.094 0.042 0.000 1.021 40 V CA -0.424 61.914 62.300 0.064 0.000 0.838 40 V CB 1.312 33.215 31.823 0.132 0.000 0.999 40 V HN 1.137 9.401 8.190 0.124 0.000 0.447 41 R N 8.139 128.648 120.500 0.014 0.000 2.275 41 R HA 0.708 5.287 4.340 0.027 -0.222 0.326 41 R C -1.520 174.794 176.300 0.024 0.000 0.973 41 R CA -1.831 54.281 56.100 0.019 0.000 0.854 41 R CB 2.172 32.478 30.300 0.010 0.000 1.156 41 R HN 0.092 8.355 8.270 -0.012 0.000 0.487 42 C N 9.254 128.573 119.300 0.031 0.000 2.225 42 C HA 0.372 4.974 4.460 0.047 -0.114 0.328 42 C C -1.555 173.479 174.990 0.073 0.000 1.187 42 C CA -2.395 56.647 59.018 0.040 0.000 1.665 42 C CB 0.000 27.741 27.740 0.002 0.000 2.253 42 C HN 0.604 8.753 8.230 0.030 0.098 0.497 43 S N 9.596 125.359 115.700 0.105 0.000 2.526 43 S HA 0.546 5.079 4.470 0.106 0.000 0.293 43 S C -2.447 172.250 174.600 0.162 0.000 1.092 43 S CA -2.784 55.482 58.200 0.110 0.000 0.980 43 S CB 1.804 65.041 63.200 0.061 0.000 1.048 43 S HN 0.864 9.236 8.310 0.103 0.000 0.483 44 P HA 0.045 4.470 4.420 0.009 0.000 0.271 44 P C -0.860 176.428 177.300 -0.021 0.000 1.220 44 P CA -0.323 62.799 63.100 0.037 0.000 0.768 44 P CB 0.521 32.225 31.700 0.007 0.000 0.848 45 A N 4.372 127.142 122.820 -0.083 0.000 2.168 45 A HA -0.107 4.200 4.320 -0.023 0.000 0.215 45 A C -0.175 177.373 177.584 -0.061 0.000 1.152 45 A CA 1.045 53.047 52.037 -0.058 0.000 0.716 45 A CB 0.379 19.337 19.000 -0.069 0.000 0.794 45 A HN 0.015 8.058 8.150 -0.178 0.000 0.465 46 S N -2.286 113.365 115.700 -0.081 0.000 2.501 46 S HA 0.358 4.799 4.470 -0.048 0.000 0.301 46 S C -1.658 172.919 174.600 -0.039 0.000 1.096 46 S CA -2.875 55.289 58.200 -0.061 0.000 1.063 46 S CB 1.244 64.397 63.200 -0.079 0.000 1.042 46 S HN -0.635 7.546 8.310 -0.112 0.062 0.494 47 P HA -0.000 4.413 4.420 -0.011 0.000 0.239 47 P C -1.526 175.766 177.300 -0.014 0.000 1.184 47 P CA 0.523 63.614 63.100 -0.015 0.000 0.760 47 P CB 0.272 31.964 31.700 -0.013 0.000 0.884 48 K N 0.029 120.416 120.400 -0.021 0.000 2.248 48 K HA -0.035 4.279 4.320 -0.011 0.000 0.281 48 K C -0.356 176.237 176.600 -0.011 0.000 1.054 48 K CA 0.029 56.306 56.287 -0.016 0.000 0.903 48 K CB 0.067 32.554 32.500 -0.022 0.000 1.077 48 K HN -0.577 7.552 8.250 -0.030 0.103 0.474 49 G N 3.897 112.697 108.800 -0.001 0.000 2.307 49 G HA2 -0.077 3.889 3.960 0.010 0.000 0.348 49 G HA3 -0.077 3.890 3.960 0.012 0.000 0.348 49 G C -0.633 174.274 174.900 0.012 0.000 1.603 49 G CA -0.548 44.557 45.100 0.008 0.000 0.961 49 G HN -0.095 8.194 8.290 -0.001 0.000 0.686 50 E N 0.331 120.540 120.200 0.016 0.000 2.079 50 E HA 0.042 4.399 4.350 0.012 0.000 0.191 50 E C 0.270 176.882 176.600 0.019 0.000 0.961 50 E CA 0.140 56.549 56.400 0.015 0.000 0.823 50 E CB 0.461 30.169 29.700 0.013 0.000 0.789 50 E HN 0.120 8.491 8.360 0.018 0.000 0.459 51 E N 1.537 121.751 120.200 0.025 0.000 2.558 51 E HA -0.089 4.275 4.350 0.023 0.000 0.255 51 E C 0.187 176.806 176.600 0.032 0.000 0.968 51 E CA 0.077 56.494 56.400 0.028 0.000 0.939 51 E CB 0.278 29.999 29.700 0.035 0.000 0.921 51 E HN -0.132 8.244 8.360 0.026 0.000 0.477 52 E N 5.622 125.838 120.200 0.027 0.000 2.585 52 E HA -0.170 4.196 4.350 0.027 0.000 0.256 52 E C -0.052 176.570 176.600 0.036 0.000 1.383 52 E CA -0.349 56.067 56.400 0.027 0.000 1.029 52 E CB 0.475 30.188 29.700 0.021 0.000 1.044 52 E HN 0.071 8.445 8.360 0.023 0.000 0.595 53 E N -0.458 119.763 120.200 0.035 0.000 2.390 53 E HA -0.108 4.365 4.350 0.055 -0.090 0.261 53 E C -0.623 175.997 176.600 0.033 0.000 1.076 53 E CA -0.422 56.002 56.400 0.041 0.000 0.905 53 E CB 0.637 30.359 29.700 0.037 0.000 0.984 53 E HN 0.019 8.397 8.360 0.029 0.000 0.427 54 R N 1.200 121.721 120.500 0.034 0.000 2.486 54 R HA 0.182 4.537 4.340 0.024 0.000 0.286 54 R C -1.358 174.959 176.300 0.027 0.000 0.999 54 R CA -1.092 55.024 56.100 0.026 0.000 0.993 54 R CB 1.934 32.246 30.300 0.020 0.000 1.084 54 R HN 0.659 8.851 8.270 0.042 0.103 0.487 55 E N 5.421 125.636 120.200 0.026 0.000 2.255 55 E HA 0.659 5.213 4.350 0.034 -0.184 0.256 55 E C -1.356 175.264 176.600 0.034 0.000 0.887 55 E CA -1.089 55.329 56.400 0.030 0.000 0.782 55 E CB 1.503 31.218 29.700 0.026 0.000 1.214 55 E HN 0.179 8.553 8.360 0.023 0.000 0.417 56 V N 0.520 120.462 119.914 0.048 0.000 3.040 56 V HA 0.563 4.707 4.120 0.039 0.000 0.312 56 V C -1.799 174.344 176.094 0.083 0.000 1.115 56 V CA -2.933 59.399 62.300 0.054 0.000 0.998 56 V CB 3.489 35.344 31.823 0.053 0.000 1.042 56 V HN 0.808 9.030 8.190 0.054 0.000 0.433 57 Q N 1.642 121.489 119.800 0.079 0.000 2.331 57 Q HA 0.769 5.382 4.340 0.165 -0.174 0.267 57 Q C -0.427 175.654 176.000 0.135 0.000 1.006 57 Q CA -1.287 54.584 55.803 0.114 0.000 0.818 57 Q CB 2.157 30.923 28.738 0.046 0.000 1.276 57 Q HN 0.122 8.424 8.270 0.053 0.000 0.450 58 V N 0.986 121.036 119.914 0.227 0.000 2.815 58 V HA 0.533 4.744 4.120 0.151 0.000 0.314 58 V C -0.623 175.654 176.094 0.305 0.000 1.064 58 V CA -2.694 59.743 62.300 0.229 0.000 0.952 58 V CB 2.518 34.483 31.823 0.238 0.000 1.020 58 V HN 0.049 8.417 8.190 0.297 0.000 0.439 59 G N 0.979 109.910 108.800 0.218 0.000 2.603 59 G HA2 -0.060 4.036 3.960 0.228 0.000 0.214 59 G HA3 -0.060 3.987 3.960 0.145 0.000 0.214 59 G C -0.635 174.453 174.900 0.312 0.000 1.140 59 G CA 0.018 45.254 45.100 0.226 0.000 0.800 59 G HN 0.484 8.866 8.290 0.152 0.000 0.533 60 R N -1.945 118.680 120.500 0.208 0.000 2.668 60 R HA 0.380 4.792 4.340 0.120 0.000 0.279 60 R C -2.074 174.124 176.300 -0.171 0.000 0.976 60 R CA -3.416 52.719 56.100 0.057 0.000 0.978 60 R CB -0.325 29.949 30.300 -0.042 0.000 1.133 60 R HN -0.641 7.728 8.270 0.164 0.000 0.484 61 P HA -0.029 3.659 4.420 -1.220 0.000 0.239 61 P C -1.801 174.200 177.300 -2.165 0.000 1.184 61 P CA 0.499 62.714 63.100 -1.475 0.000 0.760 61 P CB 0.463 31.415 31.700 -1.247 0.000 0.884 62 E N -2.683 116.917 120.200 -0.999 0.000 2.158 62 E HA 0.468 4.412 4.350 -0.962 -0.171 0.271 62 E C -1.992 174.446 176.600 -0.270 0.000 0.911 62 E CA -1.943 54.047 56.400 -0.682 0.000 0.767 62 E CB 2.028 31.533 29.700 -0.325 0.000 1.120 62 E HN -0.547 7.343 8.360 -0.595 0.113 0.405 63 V N 3.117 122.977 119.914 -0.089 0.000 2.789 63 V HA 0.439 4.607 4.120 0.080 0.000 0.311 63 V C -2.888 173.331 176.094 0.209 0.000 1.073 63 V CA -2.527 59.844 62.300 0.118 0.000 0.921 63 V CB 3.509 35.475 31.823 0.239 0.000 1.009 63 V HN -0.109 7.986 8.190 -0.158 0.000 0.426 64 L N 6.906 128.191 121.223 0.105 0.000 2.372 64 L HA 0.796 5.429 4.340 0.125 -0.219 0.274 64 L C -1.461 175.407 176.870 -0.003 0.000 0.988 64 L CA -1.302 53.563 54.840 0.041 0.000 0.833 64 L CB 2.110 44.073 42.059 -0.160 0.000 1.236 64 L HN 0.159 8.424 8.230 0.058 0.000 0.410 65 L N 7.735 128.951 121.223 -0.012 0.000 2.282 65 L HA 0.269 4.583 4.340 -0.043 0.000 0.287 65 L C -1.083 175.744 176.870 -0.071 0.000 1.075 65 L CA -0.992 53.814 54.840 -0.058 0.000 0.839 65 L CB -0.532 41.456 42.059 -0.119 0.000 1.219 65 L HN 0.657 8.892 8.230 0.008 0.000 0.434 66 D N 3.299 123.665 120.400 -0.057 0.000 2.302 66 D HA -0.052 4.558 4.640 -0.049 0.000 0.248 66 D C 0.945 177.218 176.300 -0.046 0.000 1.094 66 D CA -0.782 53.189 54.000 -0.049 0.000 0.897 66 D CB 0.340 41.115 40.800 -0.041 0.000 1.200 66 D HN -0.039 8.302 8.370 -0.048 0.000 0.429 67 G N 0.435 109.215 108.800 -0.033 0.000 2.799 67 G HA2 -0.413 3.543 3.960 -0.007 0.000 0.271 67 G HA3 -0.413 3.537 3.960 -0.017 0.000 0.271 67 G C -1.791 173.096 174.900 -0.021 0.000 1.067 67 G CA -0.022 45.066 45.100 -0.019 0.000 1.251 67 G HN -0.047 8.225 8.290 -0.029 0.000 0.560 68 L N -0.739 120.483 121.223 -0.002 0.000 2.230 68 L HA 0.333 4.702 4.340 0.048 0.000 0.255 68 L C -0.471 176.457 176.870 0.095 0.000 1.039 68 L CA -1.978 52.886 54.840 0.039 0.000 0.846 68 L CB 3.756 45.813 42.059 -0.004 0.000 1.419 68 L HN -0.280 7.869 8.230 0.003 0.083 0.435 69 E N -0.215 120.088 120.200 0.172 0.000 2.212 69 E HA 0.538 4.937 4.350 0.081 0.000 0.268 69 E C -2.373 174.293 176.600 0.110 0.000 0.902 69 E CA -3.388 53.083 56.400 0.119 0.000 0.779 69 E CB 1.206 30.969 29.700 0.104 0.000 1.172 69 E HN 0.078 8.615 8.360 0.295 0.000 0.409 70 P HA -0.050 4.462 4.420 0.061 -0.055 0.271 70 P C 0.103 177.426 177.300 0.038 0.000 1.220 70 P CA 0.194 63.325 63.100 0.052 0.000 0.768 70 P CB 0.304 32.025 31.700 0.035 0.000 0.848 71 G N 3.522 112.344 108.800 0.036 0.000 2.256 71 G HA2 -0.507 3.628 3.960 0.016 0.000 0.272 71 G HA3 -0.507 3.458 3.960 0.008 0.000 0.272 71 G C -1.674 173.221 174.900 -0.009 0.000 1.076 71 G CA 0.165 45.273 45.100 0.015 0.000 0.882 71 G HN 0.276 8.502 8.290 0.047 0.092 0.497 72 R N -0.523 119.972 120.500 -0.007 0.000 2.575 72 R HA 0.332 4.592 4.340 -0.135 0.000 0.293 72 R C -1.639 174.555 176.300 -0.177 0.000 0.983 72 R CA -1.489 54.538 56.100 -0.120 0.000 0.887 72 R CB 2.771 32.982 30.300 -0.148 0.000 1.184 72 R HN -0.820 7.476 8.270 0.044 0.000 0.445 73 D N 5.313 125.561 120.400 -0.254 0.000 2.256 73 D HA 0.151 4.762 4.640 -0.049 0.000 0.250 73 D C -1.338 174.743 176.300 -0.366 0.000 1.093 73 D CA 0.268 54.160 54.000 -0.181 0.000 0.882 73 D CB 1.842 42.580 40.800 -0.103 0.000 1.185 73 D HN 0.226 8.450 8.370 -0.243 0.000 0.437 74 Y N 0.369 120.677 120.300 0.014 0.000 2.602 74 Y HA 0.080 4.637 4.550 0.012 0.000 0.342 74 Y C -1.165 174.741 175.900 0.011 0.000 1.029 74 Y CA -0.500 57.609 58.100 0.014 0.000 1.080 74 Y CB 4.547 43.020 38.460 0.021 0.000 1.284 74 Y HN -0.478 7.882 8.280 0.133 0.000 0.485 75 E N 0.648 120.968 120.200 0.199 0.000 2.235 75 E HA 0.469 4.868 4.350 0.082 0.000 0.252 75 E C -1.690 174.959 176.600 0.081 0.000 0.886 75 E CA -1.441 55.019 56.400 0.100 0.000 0.767 75 E CB 2.141 31.876 29.700 0.057 0.000 1.205 75 E HN 0.789 9.214 8.360 0.262 0.093 0.421 76 V N 8.046 127.992 119.914 0.054 0.000 2.357 76 V HA 0.539 4.919 4.120 0.023 -0.246 0.284 76 V C -1.253 174.817 176.094 -0.040 0.000 1.018 76 V CA -1.490 60.821 62.300 0.018 0.000 0.841 76 V CB 1.172 33.016 31.823 0.034 0.000 0.991 76 V HN -0.285 7.939 8.190 0.056 0.000 0.437 77 S N 7.411 123.077 115.700 -0.058 0.000 2.433 77 S HA 0.287 4.684 4.470 -0.121 0.000 0.310 77 S C -1.314 173.183 174.600 -0.172 0.000 1.097 77 S CA -1.278 56.860 58.200 -0.104 0.000 1.103 77 S CB 0.629 63.792 63.200 -0.062 0.000 0.992 77 S HN 0.043 8.335 8.310 -0.031 0.000 0.469 78 V N 5.006 124.734 119.914 -0.310 0.000 2.472 78 V HA 0.514 4.604 4.120 -0.345 -0.177 0.290 78 V C -1.067 174.853 176.094 -0.291 0.000 1.037 78 V CA -1.685 60.338 62.300 -0.462 0.000 0.908 78 V CB 1.654 32.794 31.823 -1.139 0.000 0.985 78 V HN 0.365 8.265 8.190 -0.310 0.105 0.454 79 Q N 5.316 125.027 119.800 -0.148 0.000 2.331 79 Q HA 0.408 4.699 4.340 -0.083 0.000 0.272 79 Q C -1.397 174.639 176.000 0.060 0.000 1.062 79 Q CA -1.839 53.933 55.803 -0.052 0.000 0.806 79 Q CB 4.180 32.900 28.738 -0.032 0.000 1.312 79 Q HN -0.016 8.194 8.270 -0.100 0.000 0.431 80 S N 6.691 122.428 115.700 0.062 0.000 2.494 80 S HA 0.137 4.748 4.470 0.235 0.000 0.312 80 S C -0.466 174.067 174.600 -0.112 0.000 1.121 80 S CA 0.549 58.797 58.200 0.079 0.000 1.068 80 S CB -0.374 62.890 63.200 0.106 0.000 1.141 80 S HN 0.623 8.942 8.310 0.015 0.000 0.527 81 L N 5.696 126.756 121.223 -0.271 0.000 2.276 81 L HA 0.164 4.368 4.340 -0.227 0.000 0.286 81 L C -0.686 175.788 176.870 -0.661 0.000 1.061 81 L CA -0.166 54.422 54.840 -0.421 0.000 0.807 81 L CB 0.292 42.100 42.059 -0.419 0.000 1.177 81 L HN 0.651 8.712 8.230 -0.282 0.000 0.429 82 R N 3.763 124.043 120.500 -0.367 0.000 2.342 82 R HA 0.035 4.261 4.340 -0.337 -0.088 0.204 82 R C -0.430 175.793 176.300 -0.129 0.000 0.882 82 R CA -0.139 55.804 56.100 -0.261 0.000 1.041 82 R CB 2.342 32.558 30.300 -0.139 0.000 1.188 82 R HN 0.274 8.405 8.270 -0.232 0.000 0.598 83 G N -0.107 108.651 108.800 -0.069 0.000 2.201 83 G HA2 0.185 4.204 3.960 0.098 0.000 0.102 83 G HA3 0.185 4.154 3.960 0.014 0.000 0.102 83 G C -1.748 173.167 174.900 0.025 0.000 0.833 83 G CA 0.535 45.650 45.100 0.025 0.000 1.207 83 G HN -0.687 7.544 8.290 -0.099 0.000 0.435 84 P HA 0.084 4.512 4.420 0.014 0.000 0.214 84 P C -0.626 176.675 177.300 0.001 0.000 1.162 84 P CA 0.865 63.969 63.100 0.007 0.000 0.874 84 P CB 0.277 31.978 31.700 0.001 0.000 0.784 85 E N -1.012 119.181 120.200 -0.011 0.000 2.312 85 E HA 0.197 4.542 4.350 -0.008 0.000 0.267 85 E C -1.192 175.389 176.600 -0.032 0.000 0.894 85 E CA -0.947 55.444 56.400 -0.015 0.000 0.773 85 E CB 1.982 31.674 29.700 -0.013 0.000 1.241 85 E HN -0.373 7.977 8.360 -0.017 0.000 0.432 86 G N -0.744 108.038 108.800 -0.031 0.000 2.887 86 G HA2 0.430 4.440 3.960 -0.069 0.000 0.277 86 G HA3 0.430 4.364 3.960 -0.043 0.000 0.277 86 G C -1.053 173.828 174.900 -0.032 0.000 1.346 86 G CA -1.174 43.899 45.100 -0.045 0.000 1.058 86 G HN 0.139 8.417 8.290 -0.020 0.000 0.535 87 S N -0.532 115.150 115.700 -0.030 0.000 2.671 87 S HA -0.006 4.452 4.470 -0.020 0.000 0.272 87 S C 0.310 174.894 174.600 -0.026 0.000 1.174 87 S CA -0.443 57.743 58.200 -0.022 0.000 1.004 87 S CB 2.370 65.562 63.200 -0.013 0.000 1.077 87 S HN -0.277 8.013 8.310 -0.035 0.000 0.553 88 E N -1.005 119.180 120.200 -0.026 0.000 2.409 88 E HA -0.122 4.213 4.350 -0.025 0.000 0.257 88 E C -0.425 176.149 176.600 -0.045 0.000 1.150 88 E CA 0.441 56.823 56.400 -0.030 0.000 0.942 88 E CB 0.609 30.294 29.700 -0.026 0.000 0.979 88 E HN 0.248 8.595 8.360 -0.022 0.000 0.447 89 A N 2.173 124.967 122.820 -0.044 0.000 2.347 89 A HA -0.051 4.227 4.320 -0.070 0.000 0.287 89 A C -0.392 177.150 177.584 -0.070 0.000 1.199 89 A CA 0.343 52.345 52.037 -0.058 0.000 0.851 89 A CB 0.500 19.475 19.000 -0.042 0.000 1.118 89 A HN 0.215 8.345 8.150 -0.034 0.000 0.525 90 R N 5.066 125.501 120.500 -0.107 0.000 2.468 90 R HA 0.303 4.596 4.340 -0.080 0.000 0.302 90 R C -1.193 175.018 176.300 -0.149 0.000 1.041 90 R CA -1.493 54.538 56.100 -0.114 0.000 0.899 90 R CB 1.299 31.525 30.300 -0.124 0.000 1.167 90 R HN -0.154 8.036 8.270 -0.134 0.000 0.483 91 G N 1.739 110.480 108.800 -0.098 0.000 2.569 91 G HA2 0.689 4.618 3.960 -0.134 0.000 0.300 91 G HA3 0.689 4.652 3.960 -0.068 -0.044 0.300 91 G C -2.127 172.746 174.900 -0.045 0.000 1.269 91 G CA -1.025 44.022 45.100 -0.088 0.000 0.959 91 G HN 0.050 8.298 8.290 -0.070 0.000 0.478 92 I N -1.548 119.009 120.570 -0.021 0.000 2.910 92 I HA 0.421 4.591 4.170 0.000 0.000 0.310 92 I C -1.292 174.840 176.117 0.024 0.000 1.043 92 I CA -2.474 58.830 61.300 0.006 0.000 1.053 92 I CB 3.866 41.880 38.000 0.023 0.000 1.242 92 I HN -0.076 8.120 8.210 -0.024 0.000 0.452 93 R N 5.574 126.090 120.500 0.027 0.000 2.308 93 R HA 0.142 4.689 4.340 0.038 -0.184 0.325 93 R C -0.429 175.904 176.300 0.054 0.000 1.161 93 R CA -1.139 54.982 56.100 0.035 0.000 1.022 93 R CB -0.867 29.445 30.300 0.021 0.000 1.091 93 R HN 0.213 8.496 8.270 0.021 0.000 0.497 94 A N 5.826 128.697 122.820 0.085 0.000 2.475 94 A HA -0.092 4.286 4.320 0.097 0.000 0.239 94 A C -1.859 175.787 177.584 0.103 0.000 1.087 94 A CA 0.856 52.964 52.037 0.117 0.000 0.779 94 A CB 0.887 20.008 19.000 0.202 0.000 1.036 94 A HN 0.048 8.254 8.150 0.093 0.000 0.506 95 R N 0.815 121.381 120.500 0.110 0.000 2.858 95 R HA 0.147 4.534 4.340 0.078 0.000 0.252 95 R C -2.665 173.686 176.300 0.086 0.000 1.063 95 R CA -0.363 55.786 56.100 0.082 0.000 0.955 95 R CB 1.529 31.857 30.300 0.048 0.000 1.259 95 R HN -0.060 8.282 8.270 0.120 0.000 0.477 96 T N 0.814 115.416 114.554 0.079 0.000 2.933 96 T HA 0.523 4.911 4.350 0.063 0.000 0.305 96 T C -2.334 172.395 174.700 0.048 0.000 1.092 96 T CA -3.622 58.521 62.100 0.071 0.000 1.008 96 T CB 2.077 71.004 68.868 0.098 0.000 1.102 96 T HN -0.132 8.149 8.240 0.068 0.000 0.469 97 P HA 0.159 4.593 4.420 0.023 0.000 0.296 97 P C -1.443 175.873 177.300 0.027 0.000 1.295 97 P CA -0.446 62.670 63.100 0.028 0.000 0.754 97 P CB 0.332 32.047 31.700 0.024 0.000 1.311 98 T N -5.585 108.981 114.554 0.020 0.000 2.890 98 T HA 0.256 4.620 4.350 0.022 0.000 0.295 98 T C -0.492 174.217 174.700 0.016 0.000 0.993 98 T CA -1.472 60.639 62.100 0.018 0.000 0.979 98 T CB 0.792 69.669 68.868 0.013 0.000 0.967 98 T HN -0.160 8.090 8.240 0.017 0.000 0.441 99 S N 6.858 122.568 115.700 0.016 0.000 2.671 99 S HA 0.247 4.724 4.470 0.012 0.000 0.272 99 S C 0.386 174.993 174.600 0.011 0.000 1.174 99 S CA -0.823 57.385 58.200 0.013 0.000 1.004 99 S CB 0.791 64.000 63.200 0.014 0.000 1.077 99 S HN 0.135 8.456 8.310 0.019 0.000 0.553 100 G N 0.434 109.239 108.800 0.009 0.000 2.642 100 G HA2 -0.124 3.840 3.960 0.007 0.000 0.231 100 G HA3 -0.124 3.841 3.960 0.008 0.000 0.231 100 G C -2.595 172.309 174.900 0.007 0.000 1.338 100 G CA -0.715 44.390 45.100 0.008 0.000 0.883 100 G HN -0.090 8.206 8.290 0.009 0.000 0.570 101 P HA 0.030 4.452 4.420 0.005 0.000 0.271 101 P C -1.154 176.149 177.300 0.005 0.000 1.220 101 P CA -0.240 62.863 63.100 0.005 0.000 0.768 101 P CB 0.608 32.310 31.700 0.004 0.000 0.848 102 S N 3.072 118.774 115.700 0.005 0.000 2.461 102 S HA 0.105 4.578 4.470 0.005 0.000 0.322 102 S C 0.213 174.815 174.600 0.003 0.000 1.063 102 S CA -0.706 57.497 58.200 0.004 0.000 1.120 102 S CB 0.372 63.575 63.200 0.005 0.000 0.968 102 S HN 0.202 8.514 8.310 0.004 0.000 0.467 103 S N 7.958 123.660 115.700 0.003 0.000 3.363 103 S HA 0.067 4.538 4.470 0.002 0.000 0.267 103 S C 0.257 174.858 174.600 0.002 0.000 1.288 103 S CA -0.803 57.398 58.200 0.002 0.000 0.948 103 S CB -0.314 62.887 63.200 0.002 0.000 1.397 103 S HN 0.507 8.819 8.310 0.003 0.000 0.493 104 G N 0.000 108.801 108.800 0.002 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 104 G CA 0.000 45.101 45.100 0.002 0.000 0.502 104 G HN 0.000 8.291 8.290 0.002 0.000 0.925