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 2crb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEG PLNLAHQQSR RADRLLAAGK YEEAISCHRK ATTYLSEAMK DATA SEQUENCE LTESEQAHLS LELQRDSHMK QLLLIQERWK RAKREERLKA HSGPSSG 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 2.899 118.605 115.700 0.011 0.000 2.461 2 S HA 0.191 4.666 4.470 0.009 0.000 0.322 2 S C 0.284 174.890 174.600 0.009 0.000 1.063 2 S CA -0.265 57.941 58.200 0.010 0.000 1.120 2 S CB 0.191 63.398 63.200 0.011 0.000 0.968 2 S HN 0.239 8.556 8.310 0.012 0.000 0.467 3 S N 3.112 118.816 115.700 0.007 0.000 3.614 3 S HA -0.233 4.240 4.470 0.006 0.000 0.360 3 S C -1.226 173.378 174.600 0.007 0.000 1.023 3 S CA 0.970 59.174 58.200 0.007 0.000 1.114 3 S CB -0.641 62.563 63.200 0.006 0.000 0.907 3 S HN 0.810 9.124 8.310 0.007 0.000 0.470 4 G N -0.918 107.887 108.800 0.007 0.000 2.405 4 G HA2 -0.005 3.960 3.960 0.007 0.000 0.303 4 G HA3 -0.005 3.961 3.960 0.009 0.000 0.303 4 G C -2.118 172.787 174.900 0.008 0.000 1.644 4 G CA -0.133 44.971 45.100 0.008 0.000 0.899 4 G HN -0.721 7.567 8.290 0.007 0.006 0.667 5 S N 0.416 116.120 115.700 0.007 0.000 2.519 5 S HA 0.191 4.666 4.470 0.007 0.000 0.245 5 S C -1.036 173.569 174.600 0.008 0.000 1.152 5 S CA -0.347 57.858 58.200 0.007 0.000 1.175 5 S CB 0.214 63.417 63.200 0.006 0.000 0.829 5 S HN -0.004 8.310 8.310 0.007 0.000 0.472 6 S N -0.170 115.535 115.700 0.009 0.000 2.688 6 S HA 0.304 4.779 4.470 0.009 0.000 0.275 6 S C -1.482 173.125 174.600 0.011 0.000 1.175 6 S CA -1.007 57.199 58.200 0.010 0.000 0.818 6 S CB 1.659 64.865 63.200 0.010 0.000 1.157 6 S HN -0.550 7.677 8.310 0.009 0.088 0.482 7 G N -0.034 108.773 108.800 0.011 0.000 2.326 7 G HA2 -0.063 3.906 3.960 0.015 0.000 0.478 7 G HA3 -0.063 3.906 3.960 0.014 0.000 0.478 7 G C -0.230 174.675 174.900 0.009 0.000 1.551 7 G CA -0.272 44.836 45.100 0.013 0.000 0.946 7 G HN -0.059 8.237 8.290 0.011 0.000 0.671 8 M N 2.461 122.065 119.600 0.006 0.000 3.709 8 M HA 0.109 4.586 4.480 -0.005 0.000 0.202 8 M C -0.514 175.780 176.300 -0.010 0.000 1.360 8 M CA -1.450 53.847 55.300 -0.006 0.000 1.600 8 M CB -1.212 31.378 32.600 -0.017 0.000 1.061 8 M HN 0.570 8.866 8.290 0.010 0.000 0.575 9 E N 1.623 121.822 120.200 -0.001 0.000 1.774 9 E HA -0.199 4.148 4.350 -0.004 0.000 0.265 9 E C -0.460 176.136 176.600 -0.007 0.000 1.207 9 E CA 0.312 56.711 56.400 -0.002 0.000 1.054 9 E CB -0.963 28.742 29.700 0.008 0.000 1.074 9 E HN -0.284 7.995 8.360 0.003 0.082 0.433 10 G N 3.371 112.159 108.800 -0.020 0.000 4.169 10 G HA2 0.074 4.036 3.960 0.002 0.000 0.120 10 G HA3 0.074 4.040 3.960 0.009 0.000 0.120 10 G C -2.107 172.796 174.900 0.006 0.000 1.133 10 G CA 1.248 46.347 45.100 -0.002 0.000 1.098 10 G HN -0.067 8.179 8.290 -0.038 0.021 0.379 11 P HA 0.076 4.635 4.420 0.233 0.000 0.230 11 P C 0.804 178.050 177.300 -0.091 0.000 1.158 11 P CA 1.154 64.244 63.100 -0.016 0.000 0.769 11 P CB 0.087 31.644 31.700 -0.239 0.000 0.807 12 L N -0.984 120.148 121.223 -0.151 0.000 2.084 12 L HA -0.297 3.917 4.340 -0.209 0.000 0.202 12 L C 1.798 178.167 176.870 -0.835 0.000 1.074 12 L CA 2.670 57.319 54.840 -0.319 0.000 0.757 12 L CB -0.400 41.559 42.059 -0.168 0.000 0.918 12 L HN -0.781 7.314 8.230 -0.110 0.069 0.444 13 N N -1.010 117.381 118.700 -0.514 0.000 2.069 13 N HA -0.318 4.102 4.740 -0.534 0.000 0.191 13 N C 2.334 177.731 175.510 -0.188 0.000 1.031 13 N CA 2.867 55.690 53.050 -0.378 0.000 0.852 13 N CB -0.443 37.988 38.487 -0.093 0.000 1.018 13 N HN -0.273 7.945 8.380 -0.269 0.000 0.423 14 L N -1.643 119.535 121.223 -0.074 0.000 1.990 14 L HA -0.290 4.236 4.340 0.005 -0.183 0.213 14 L C 1.999 178.907 176.870 0.064 0.000 1.072 14 L CA 3.068 57.922 54.840 0.022 0.000 0.755 14 L CB -0.221 41.898 42.059 0.100 0.000 0.889 14 L HN -0.606 7.585 8.230 -0.064 0.000 0.432 15 A N -2.972 119.905 122.820 0.096 0.000 1.972 15 A HA -0.348 4.071 4.320 0.165 0.000 0.219 15 A C 1.951 179.731 177.584 0.326 0.000 1.169 15 A CA 2.452 54.601 52.037 0.187 0.000 0.635 15 A CB -0.597 18.508 19.000 0.175 0.000 0.810 15 A HN -0.631 7.550 8.150 0.052 0.000 0.446 16 H N -1.317 117.856 119.070 0.173 0.000 2.353 16 H HA -0.435 4.209 4.556 0.146 0.000 0.300 16 H C 2.650 178.031 175.328 0.088 0.000 1.090 16 H CA 2.600 58.724 56.048 0.126 0.000 1.327 16 H CB -0.126 29.683 29.762 0.078 0.000 1.383 16 H HN -0.390 7.755 8.280 -0.023 0.121 0.508 17 Q N -1.873 118.037 119.800 0.184 0.000 2.152 17 Q HA -0.415 3.979 4.340 0.090 0.000 0.206 17 Q C 2.638 178.683 176.000 0.076 0.000 0.985 17 Q CA 3.477 59.338 55.803 0.097 0.000 0.863 17 Q CB -0.233 28.536 28.738 0.051 0.000 0.904 17 Q HN -0.149 8.130 8.270 0.159 0.086 0.422 18 Q N -1.790 118.067 119.800 0.095 0.000 2.020 18 Q HA -0.241 4.111 4.340 0.019 0.000 0.198 18 Q C 2.411 178.448 176.000 0.061 0.000 0.974 18 Q CA 2.386 58.225 55.803 0.060 0.000 0.829 18 Q CB -0.286 28.491 28.738 0.064 0.000 0.894 18 Q HN -0.757 7.483 8.270 0.126 0.106 0.433 19 S N 0.149 115.941 115.700 0.153 0.000 2.393 19 S HA -0.430 4.136 4.470 0.160 0.000 0.235 19 S C 1.841 176.465 174.600 0.040 0.000 1.061 19 S CA 3.369 61.650 58.200 0.136 0.000 1.129 19 S CB -0.334 62.952 63.200 0.144 0.000 1.011 19 S HN -0.533 7.920 8.310 0.239 0.000 0.436 20 R N -0.894 119.627 120.500 0.036 0.000 2.136 20 R HA -0.393 3.947 4.340 0.000 0.000 0.242 20 R C 2.127 178.412 176.300 -0.024 0.000 1.131 20 R CA 2.855 58.958 56.100 0.005 0.000 0.937 20 R CB -1.050 29.256 30.300 0.011 0.000 0.863 20 R HN -0.578 7.730 8.270 0.063 0.000 0.435 21 R N -0.405 120.076 120.500 -0.031 0.000 2.115 21 R HA -0.385 3.924 4.340 -0.053 0.000 0.239 21 R C 2.054 178.297 176.300 -0.095 0.000 1.133 21 R CA 3.081 59.146 56.100 -0.059 0.000 0.935 21 R CB -0.545 29.719 30.300 -0.059 0.000 0.853 21 R HN -0.322 7.940 8.270 -0.013 0.000 0.433 22 A N -2.988 119.750 122.820 -0.136 0.000 1.927 22 A HA -0.331 3.858 4.320 -0.219 0.000 0.220 22 A C 2.060 179.570 177.584 -0.123 0.000 1.185 22 A CA 3.000 54.913 52.037 -0.208 0.000 0.639 22 A CB -0.885 17.840 19.000 -0.458 0.000 0.820 22 A HN -0.443 7.630 8.150 -0.127 0.000 0.451 23 D N -1.460 118.900 120.400 -0.066 0.000 2.084 23 D HA -0.334 4.291 4.640 -0.025 0.000 0.194 23 D C 2.409 178.668 176.300 -0.068 0.000 0.990 23 D CA 4.382 58.357 54.000 -0.041 0.000 0.826 23 D CB -0.111 40.679 40.800 -0.017 0.000 0.971 23 D HN -0.353 7.892 8.370 -0.055 0.093 0.453 24 R N -1.263 119.197 120.500 -0.067 0.000 2.159 24 R HA -0.265 4.037 4.340 -0.063 0.000 0.237 24 R C 2.823 179.062 176.300 -0.102 0.000 1.131 24 R CA 2.289 58.347 56.100 -0.071 0.000 0.982 24 R CB -0.493 29.772 30.300 -0.058 0.000 0.868 24 R HN 0.112 8.348 8.270 -0.058 0.000 0.453 25 L N -1.732 119.415 121.223 -0.126 0.000 2.095 25 L HA -0.183 4.065 4.340 -0.152 0.000 0.204 25 L C 1.788 178.508 176.870 -0.250 0.000 1.080 25 L CA 2.714 57.452 54.840 -0.170 0.000 0.759 25 L CB -0.216 41.739 42.059 -0.174 0.000 0.914 25 L HN 0.045 8.075 8.230 -0.117 0.130 0.439 26 L N -0.134 120.945 121.223 -0.240 0.000 2.042 26 L HA -0.389 3.616 4.340 -0.559 0.000 0.210 26 L C 2.054 178.725 176.870 -0.331 0.000 1.076 26 L CA 3.192 57.831 54.840 -0.334 0.000 0.749 26 L CB -0.698 41.276 42.059 -0.143 0.000 0.893 26 L HN -0.087 7.958 8.230 -0.172 0.081 0.432 27 A N -0.256 122.452 122.820 -0.186 0.000 1.972 27 A HA -0.285 3.969 4.320 -0.111 0.000 0.219 27 A C 0.596 178.091 177.584 -0.148 0.000 1.169 27 A CA 2.508 54.465 52.037 -0.133 0.000 0.635 27 A CB -0.669 18.282 19.000 -0.082 0.000 0.810 27 A HN -0.228 7.827 8.150 -0.149 0.006 0.446 28 A N -3.768 118.948 122.820 -0.174 0.000 2.278 28 A HA 0.111 4.369 4.320 -0.103 0.000 0.212 28 A C 0.285 177.751 177.584 -0.197 0.000 1.213 28 A CA -0.832 51.117 52.037 -0.146 0.000 0.840 28 A CB -0.400 18.530 19.000 -0.117 0.000 0.866 28 A HN -0.669 7.243 8.150 -0.186 0.126 0.489 29 G N -1.764 106.820 108.800 -0.360 0.000 2.168 29 G HA2 -0.316 3.059 3.960 -0.974 0.000 0.263 29 G HA3 -0.316 3.525 3.960 -0.199 0.000 0.263 29 G C 1.243 175.842 174.900 -0.501 0.000 0.977 29 G CA 0.461 45.256 45.100 -0.510 0.000 0.659 29 G HN -0.408 7.424 8.290 -0.396 0.220 0.533 30 K N 1.998 122.145 120.400 -0.421 0.000 3.165 30 K HA 0.097 4.287 4.320 -0.216 0.000 0.270 30 K C 0.175 176.540 176.600 -0.392 0.000 1.111 30 K CA -2.178 53.926 56.287 -0.305 0.000 1.216 30 K CB -2.268 30.108 32.500 -0.208 0.000 1.229 30 K HN 0.054 8.004 8.250 -0.385 0.069 0.435 31 Y N 0.564 120.631 120.300 -0.387 0.000 1.967 31 Y HA -0.623 3.744 4.550 -0.304 0.000 0.260 31 Y C 1.774 177.285 175.900 -0.648 0.000 1.181 31 Y CA 4.309 62.101 58.100 -0.513 0.000 1.097 31 Y CB -0.824 37.211 38.460 -0.708 0.000 0.934 31 Y HN -0.183 7.532 8.280 -0.740 0.121 0.492 32 E N -1.806 117.822 120.200 -0.953 0.000 2.095 32 E HA -0.541 3.282 4.350 -0.878 0.000 0.212 32 E C 2.351 178.751 176.600 -0.334 0.000 1.044 32 E CA 3.574 59.485 56.400 -0.814 0.000 0.857 32 E CB -0.873 28.394 29.700 -0.723 0.000 0.764 32 E HN 0.413 7.955 8.360 -1.364 0.000 0.462 33 E N -1.898 118.146 120.200 -0.261 0.000 2.114 33 E HA -0.326 3.948 4.350 -0.125 0.000 0.199 33 E C 2.201 178.701 176.600 -0.167 0.000 1.008 33 E CA 2.690 58.990 56.400 -0.167 0.000 0.810 33 E CB -0.480 29.130 29.700 -0.149 0.000 0.739 33 E HN -0.377 7.809 8.360 -0.290 0.000 0.456 34 A N -0.612 122.090 122.820 -0.197 0.000 1.873 34 A HA -0.197 3.980 4.320 -0.238 0.000 0.215 34 A C 1.912 179.391 177.584 -0.174 0.000 1.186 34 A CA 2.639 54.552 52.037 -0.206 0.000 0.616 34 A CB -0.491 18.407 19.000 -0.170 0.000 0.823 34 A HN -0.183 7.730 8.150 -0.227 0.101 0.442 35 I N -1.386 119.133 120.570 -0.086 0.000 2.103 35 I HA -0.727 3.521 4.170 0.130 0.000 0.241 35 I C 2.178 178.311 176.117 0.027 0.000 1.036 35 I CA 4.285 65.599 61.300 0.023 0.000 1.300 35 I CB -0.483 37.521 38.000 0.008 0.000 1.010 35 I HN 0.284 8.304 8.210 -0.135 0.109 0.406 36 S N -1.003 114.685 115.700 -0.021 0.000 2.353 36 S HA -0.330 4.156 4.470 0.027 0.000 0.222 36 S C 2.284 176.871 174.600 -0.022 0.000 1.035 36 S CA 3.714 61.910 58.200 -0.006 0.000 1.025 36 S CB -0.346 62.842 63.200 -0.021 0.000 0.902 36 S HN -0.663 7.614 8.310 -0.055 0.000 0.440 37 C N 0.801 120.045 119.300 -0.094 0.000 2.369 37 C HA -0.524 3.890 4.460 -0.078 0.000 0.273 37 C C 2.216 177.165 174.990 -0.068 0.000 1.172 37 C CA 4.809 63.750 59.018 -0.127 0.000 1.791 37 C CB -0.600 26.994 27.740 -0.243 0.000 2.086 37 C HN -0.511 7.650 8.230 -0.115 0.000 0.459 38 H N -2.488 116.614 119.070 0.053 0.000 2.395 38 H HA -0.118 4.523 4.556 0.142 0.000 0.299 38 H C 2.514 177.866 175.328 0.038 0.000 1.070 38 H CA 3.059 59.160 56.048 0.088 0.000 1.356 38 H CB -0.740 29.084 29.762 0.103 0.000 1.401 38 H HN -0.405 7.781 8.280 -0.145 0.007 0.524 39 R N -0.637 119.950 120.500 0.145 0.000 2.103 39 R HA -0.335 4.057 4.340 0.086 0.000 0.242 39 R C 2.742 179.070 176.300 0.047 0.000 1.142 39 R CA 3.967 60.116 56.100 0.083 0.000 0.960 39 R CB -0.287 30.051 30.300 0.063 0.000 0.858 39 R HN 0.032 8.285 8.270 0.135 0.098 0.439 40 K N -0.892 119.528 120.400 0.033 0.000 1.973 40 K HA -0.263 4.069 4.320 0.019 0.000 0.210 40 K C 2.060 178.671 176.600 0.018 0.000 1.045 40 K CA 2.858 59.155 56.287 0.017 0.000 0.937 40 K CB -0.531 31.968 32.500 -0.002 0.000 0.721 40 K HN -0.179 8.082 8.250 0.034 0.009 0.438 41 A N -1.465 121.351 122.820 -0.007 0.000 1.896 41 A HA -0.313 4.084 4.320 0.012 -0.070 0.220 41 A C 2.334 179.806 177.584 -0.187 0.000 1.206 41 A CA 3.095 55.071 52.037 -0.102 0.000 0.647 41 A CB -0.880 17.973 19.000 -0.246 0.000 0.828 41 A HN -0.487 7.670 8.150 0.013 0.000 0.455 42 T N -2.422 112.029 114.554 -0.171 0.000 2.652 42 T HA -0.435 3.801 4.350 -0.191 0.000 0.267 42 T C 1.947 176.615 174.700 -0.054 0.000 1.039 42 T CA 4.081 66.111 62.100 -0.117 0.000 1.153 42 T CB -0.975 67.882 68.868 -0.018 0.000 0.863 42 T HN 0.006 8.189 8.240 -0.095 0.000 0.428 43 T N 4.459 119.012 114.554 -0.001 0.000 2.699 43 T HA -0.438 3.919 4.350 0.011 0.000 0.268 43 T C 1.833 176.568 174.700 0.058 0.000 1.036 43 T CA 4.443 66.558 62.100 0.025 0.000 1.147 43 T CB -0.428 68.463 68.868 0.038 0.000 0.862 43 T HN -0.470 7.774 8.240 0.006 0.000 0.446 44 Y N 2.376 122.633 120.300 -0.072 0.000 2.242 44 Y HA -0.290 4.229 4.550 -0.052 0.000 0.291 44 Y C 1.569 177.422 175.900 -0.078 0.000 1.137 44 Y CA 2.345 60.403 58.100 -0.070 0.000 1.181 44 Y CB -0.363 38.051 38.460 -0.076 0.000 0.989 44 Y HN -0.187 8.171 8.280 0.141 0.007 0.527 45 L N -0.574 120.490 121.223 -0.264 0.000 1.994 45 L HA -0.569 3.455 4.340 -0.525 0.000 0.208 45 L C 2.147 178.868 176.870 -0.248 0.000 1.071 45 L CA 3.641 58.276 54.840 -0.342 0.000 0.745 45 L CB -0.495 41.430 42.059 -0.224 0.000 0.892 45 L HN 0.130 8.189 8.230 -0.130 0.093 0.431 46 S N -1.483 114.128 115.700 -0.147 0.000 2.402 46 S HA -0.394 4.001 4.470 -0.125 0.000 0.233 46 S C 2.270 176.813 174.600 -0.095 0.000 1.030 46 S CA 3.378 61.514 58.200 -0.105 0.000 1.003 46 S CB -0.105 63.065 63.200 -0.051 0.000 0.813 46 S HN 0.091 8.332 8.310 -0.116 0.000 0.477 47 E N 0.022 120.171 120.200 -0.085 0.000 2.107 47 E HA -0.173 4.164 4.350 -0.023 0.000 0.191 47 E C 1.072 177.618 176.600 -0.089 0.000 0.982 47 E CA 1.911 58.283 56.400 -0.046 0.000 0.809 47 E CB -0.116 29.600 29.700 0.028 0.000 0.756 47 E HN -0.795 7.405 8.360 -0.086 0.109 0.459 48 A N -1.314 121.380 122.820 -0.211 0.000 1.859 48 A HA -0.282 3.937 4.320 -0.169 0.000 0.217 48 A C 2.220 179.722 177.584 -0.135 0.000 1.198 48 A CA 2.883 54.782 52.037 -0.229 0.000 0.629 48 A CB -0.238 18.520 19.000 -0.402 0.000 0.830 48 A HN -0.254 7.628 8.150 -0.301 0.088 0.446 49 M N -5.372 114.130 119.600 -0.163 0.000 2.202 49 M HA -0.343 4.091 4.480 -0.076 0.000 0.262 49 M C 1.142 177.445 176.300 0.006 0.000 1.063 49 M CA 2.958 58.192 55.300 -0.110 0.000 1.097 49 M CB -0.271 32.134 32.600 -0.326 0.000 1.382 49 M HN -0.704 7.456 8.290 -0.217 0.000 0.413 50 K N -1.798 118.594 120.400 -0.015 0.000 2.555 50 K HA -0.146 4.199 4.320 0.041 0.000 0.193 50 K C 0.677 177.285 176.600 0.013 0.000 1.032 50 K CA 1.036 57.332 56.287 0.015 0.000 1.004 50 K CB -0.077 32.426 32.500 0.006 0.000 0.804 50 K HN -0.652 7.441 8.250 -0.054 0.124 0.496 51 L N -1.785 119.439 121.223 0.003 0.000 2.586 51 L HA 0.173 4.520 4.340 0.012 0.000 0.204 51 L C 0.204 177.080 176.870 0.011 0.000 1.053 51 L CA 0.654 55.498 54.840 0.007 0.000 0.856 51 L CB 2.141 44.202 42.059 0.003 0.000 1.192 51 L HN -0.132 7.860 8.230 -0.012 0.230 0.484 52 T N 1.867 116.425 114.554 0.008 0.000 2.888 52 T HA -0.048 4.309 4.350 0.011 0.000 0.301 52 T C 0.358 175.075 174.700 0.029 0.000 1.001 52 T CA 1.703 63.812 62.100 0.016 0.000 1.147 52 T CB 0.871 69.747 68.868 0.013 0.000 0.931 52 T HN -0.460 7.777 8.240 -0.006 0.000 0.541 53 E N 6.445 126.657 120.200 0.021 0.000 2.444 53 E HA 0.099 4.462 4.350 0.020 0.000 0.191 53 E C -0.464 176.145 176.600 0.016 0.000 1.041 53 E CA -0.533 55.878 56.400 0.018 0.000 0.883 53 E CB 0.033 29.739 29.700 0.011 0.000 1.024 53 E HN 0.220 8.589 8.360 0.016 0.000 0.470 54 S N -0.487 115.228 115.700 0.024 0.000 2.690 54 S HA 0.215 4.692 4.470 0.012 0.000 0.291 54 S C 0.140 174.759 174.600 0.032 0.000 1.138 54 S CA -1.014 57.199 58.200 0.022 0.000 1.013 54 S CB 2.092 65.305 63.200 0.021 0.000 1.053 54 S HN -0.720 7.518 8.310 0.030 0.090 0.539 55 E N 2.843 123.053 120.200 0.016 0.000 2.022 55 E HA -0.240 4.100 4.350 -0.017 0.000 0.190 55 E C 1.989 178.617 176.600 0.046 0.000 0.973 55 E CA 2.411 58.815 56.400 0.006 0.000 0.816 55 E CB 0.001 29.691 29.700 -0.016 0.000 0.781 55 E HN 0.599 8.965 8.360 0.009 0.000 0.456 56 Q N -0.678 119.142 119.800 0.033 0.000 2.047 56 Q HA -0.404 3.960 4.340 0.041 0.000 0.211 56 Q C 1.720 177.754 176.000 0.057 0.000 1.005 56 Q CA 3.727 59.554 55.803 0.040 0.000 0.866 56 Q CB -0.592 28.161 28.738 0.025 0.000 0.938 56 Q HN 0.344 8.626 8.270 0.020 0.000 0.414 57 A N -2.403 120.446 122.820 0.048 0.000 1.896 57 A HA -0.385 3.947 4.320 0.020 0.000 0.220 57 A C 1.650 179.266 177.584 0.052 0.000 1.206 57 A CA 2.951 55.010 52.037 0.037 0.000 0.647 57 A CB -1.398 17.617 19.000 0.025 0.000 0.828 57 A HN 0.249 8.422 8.150 0.038 0.000 0.455 58 H N -0.434 118.624 119.070 -0.019 0.000 2.387 58 H HA -0.282 4.255 4.556 -0.031 0.000 0.299 58 H C 2.113 177.432 175.328 -0.015 0.000 1.099 58 H CA 3.325 59.360 56.048 -0.022 0.000 1.315 58 H CB -0.226 29.525 29.762 -0.017 0.000 1.380 58 H HN -0.513 7.799 8.280 0.170 0.070 0.513 59 L N -0.687 120.678 121.223 0.237 0.000 1.970 59 L HA -0.333 4.336 4.340 0.249 -0.180 0.212 59 L C 2.533 179.437 176.870 0.057 0.000 1.071 59 L CA 2.948 57.886 54.840 0.163 0.000 0.751 59 L CB -0.533 41.586 42.059 0.100 0.000 0.889 59 L HN -0.116 8.117 8.230 0.201 0.117 0.432 60 S N -2.246 113.474 115.700 0.033 0.000 2.441 60 S HA -0.294 4.193 4.470 0.027 0.000 0.242 60 S C 2.027 176.622 174.600 -0.007 0.000 1.018 60 S CA 3.719 61.929 58.200 0.017 0.000 0.988 60 S CB -0.621 62.588 63.200 0.015 0.000 0.778 60 S HN -0.287 8.049 8.310 0.043 0.000 0.498 61 L N 0.062 121.247 121.223 -0.064 0.000 2.130 61 L HA -0.216 4.080 4.340 -0.073 0.000 0.200 61 L C 1.162 177.968 176.870 -0.107 0.000 1.075 61 L CA 2.628 57.396 54.840 -0.120 0.000 0.768 61 L CB -0.266 41.649 42.059 -0.240 0.000 0.933 61 L HN -0.620 7.385 8.230 -0.069 0.183 0.451 62 E N 0.217 120.329 120.200 -0.146 0.000 2.273 62 E HA -0.311 3.985 4.350 -0.090 0.000 0.198 62 E C 2.646 179.246 176.600 0.000 0.000 1.002 62 E CA 2.848 59.210 56.400 -0.063 0.000 0.828 62 E CB -0.444 29.286 29.700 0.049 0.000 0.747 62 E HN 0.048 8.285 8.360 -0.205 0.000 0.491 63 L N -1.250 119.979 121.223 0.010 0.000 2.145 63 L HA -0.166 4.186 4.340 0.019 0.000 0.201 63 L C 1.986 178.871 176.870 0.026 0.000 1.075 63 L CA 2.297 57.149 54.840 0.020 0.000 0.773 63 L CB 0.048 42.120 42.059 0.022 0.000 0.936 63 L HN -0.093 8.093 8.230 0.002 0.046 0.451 64 Q N -1.538 118.291 119.800 0.047 0.000 2.170 64 Q HA -0.346 4.024 4.340 0.050 0.000 0.203 64 Q C 2.181 178.279 176.000 0.164 0.000 0.976 64 Q CA 2.536 58.398 55.803 0.098 0.000 0.858 64 Q CB -0.368 28.471 28.738 0.167 0.000 0.907 64 Q HN -0.697 7.595 8.270 0.037 0.000 0.433 65 R N -1.210 119.363 120.500 0.122 0.000 2.073 65 R HA -0.412 4.061 4.340 0.222 0.000 0.234 65 R C 1.536 177.889 176.300 0.089 0.000 1.134 65 R CA 3.702 59.876 56.100 0.123 0.000 0.952 65 R CB -0.065 30.248 30.300 0.023 0.000 0.850 65 R HN 0.244 8.531 8.270 0.059 0.018 0.433 66 D N -2.485 117.938 120.400 0.037 0.000 2.355 66 D HA -0.418 4.229 4.640 0.012 0.000 0.192 66 D C 2.284 178.579 176.300 -0.010 0.000 1.014 66 D CA 3.428 57.434 54.000 0.011 0.000 0.862 66 D CB -0.299 40.502 40.800 0.002 0.000 0.986 66 D HN -0.610 7.779 8.370 0.031 0.000 0.456 67 S N 0.228 115.904 115.700 -0.040 0.000 2.351 67 S HA -0.392 4.024 4.470 -0.090 0.000 0.220 67 S C 2.258 176.776 174.600 -0.138 0.000 1.035 67 S CA 3.846 61.984 58.200 -0.105 0.000 1.031 67 S CB -0.783 62.323 63.200 -0.156 0.000 0.928 67 S HN -0.591 7.700 8.310 -0.033 0.000 0.433 68 H N 0.810 119.825 119.070 -0.091 0.000 2.478 68 H HA -0.251 4.196 4.556 -0.181 0.000 0.294 68 H C 1.804 177.003 175.328 -0.214 0.000 1.125 68 H CA 3.375 59.346 56.048 -0.128 0.000 1.225 68 H CB -0.237 29.524 29.762 -0.003 0.000 1.360 68 H HN -0.525 7.703 8.280 -0.086 0.000 0.519 69 M N -3.269 116.321 119.600 -0.016 0.000 2.556 69 M HA 0.078 4.542 4.480 -0.028 0.000 0.264 69 M C 0.929 177.186 176.300 -0.071 0.000 1.163 69 M CA 0.374 55.654 55.300 -0.033 0.000 1.186 69 M CB 0.041 32.645 32.600 0.007 0.000 1.321 69 M HN -0.446 7.681 8.290 0.012 0.170 0.485 70 K N 0.519 120.875 120.400 -0.073 0.000 2.113 70 K HA -0.447 3.851 4.320 -0.036 0.000 0.208 70 K C 2.497 179.048 176.600 -0.083 0.000 1.047 70 K CA 3.644 59.894 56.287 -0.063 0.000 0.928 70 K CB -0.655 31.810 32.500 -0.057 0.000 0.716 70 K HN 0.227 8.253 8.250 -0.063 0.185 0.446 71 Q N -1.930 117.768 119.800 -0.171 0.000 2.137 71 Q HA -0.157 4.142 4.340 -0.069 0.000 0.198 71 Q C 2.182 178.118 176.000 -0.106 0.000 0.960 71 Q CA 2.042 57.742 55.803 -0.172 0.000 0.847 71 Q CB -0.564 27.981 28.738 -0.321 0.000 0.915 71 Q HN -0.028 8.088 8.270 -0.230 0.016 0.448 72 L N 1.333 122.457 121.223 -0.164 0.000 2.012 72 L HA -0.270 4.179 4.340 0.183 0.000 0.210 72 L C 1.791 178.699 176.870 0.063 0.000 1.073 72 L CA 2.904 57.764 54.840 0.033 0.000 0.748 72 L CB -0.605 41.479 42.059 0.041 0.000 0.891 72 L HN -0.562 7.406 8.230 -0.275 0.097 0.431 73 L N -3.423 117.816 121.223 0.027 0.000 2.093 73 L HA -0.395 3.976 4.340 0.052 0.000 0.208 73 L C 2.366 179.261 176.870 0.043 0.000 1.085 73 L CA 3.075 57.937 54.840 0.037 0.000 0.755 73 L CB -0.880 41.191 42.059 0.019 0.000 0.904 73 L HN -0.264 7.963 8.230 -0.004 0.000 0.435 74 L N -1.026 120.217 121.223 0.034 0.000 2.027 74 L HA -0.333 4.178 4.340 0.033 -0.151 0.206 74 L C 2.691 179.603 176.870 0.071 0.000 1.074 74 L CA 2.974 57.840 54.840 0.042 0.000 0.745 74 L CB -0.121 41.957 42.059 0.032 0.000 0.898 74 L HN -0.767 7.380 8.230 0.015 0.092 0.433 75 I N -1.170 119.464 120.570 0.107 0.000 2.179 75 I HA -0.676 3.603 4.170 0.182 0.000 0.242 75 I C 2.001 178.193 176.117 0.124 0.000 1.088 75 I CA 3.950 65.344 61.300 0.157 0.000 1.357 75 I CB -0.293 37.832 38.000 0.209 0.000 1.051 75 I HN 0.266 8.427 8.210 0.099 0.108 0.409 76 Q N -1.638 118.246 119.800 0.140 0.000 1.998 76 Q HA -0.495 4.015 4.340 0.283 0.000 0.209 76 Q C 2.345 178.432 176.000 0.144 0.000 1.002 76 Q CA 3.633 59.548 55.803 0.185 0.000 0.858 76 Q CB -0.189 28.639 28.738 0.149 0.000 0.932 76 Q HN -0.068 8.280 8.270 0.130 0.000 0.416 77 E N -1.911 118.334 120.200 0.075 0.000 2.085 77 E HA -0.372 3.993 4.350 0.026 0.000 0.194 77 E C 2.618 179.219 176.600 0.000 0.000 0.994 77 E CA 2.709 59.128 56.400 0.032 0.000 0.801 77 E CB -0.658 29.055 29.700 0.021 0.000 0.743 77 E HN -0.500 7.903 8.360 0.071 0.000 0.453 78 R N -2.276 118.213 120.500 -0.018 0.000 2.293 78 R HA -0.213 4.084 4.340 -0.072 0.000 0.219 78 R C 2.169 178.298 176.300 -0.285 0.000 1.091 78 R CA 1.749 57.782 56.100 -0.113 0.000 1.004 78 R CB -0.735 29.521 30.300 -0.074 0.000 0.865 78 R HN -0.260 7.935 8.270 0.015 0.084 0.469 79 W N 1.301 122.344 121.300 -0.429 0.000 2.674 79 W HA -0.065 4.121 4.660 -0.791 0.000 0.298 79 W C 0.378 176.763 176.519 -0.225 0.000 1.115 79 W CA 1.521 58.592 57.345 -0.456 0.000 1.532 79 W CB 0.521 29.831 29.460 -0.251 0.000 1.142 79 W HN 0.024 8.016 8.180 0.048 0.217 0.528 80 K N -1.349 118.979 120.400 -0.120 0.000 2.189 80 K HA -0.526 3.551 4.320 -0.405 0.000 0.207 80 K C 2.542 179.046 176.600 -0.159 0.000 1.046 80 K CA 3.219 59.368 56.287 -0.231 0.000 0.928 80 K CB -0.826 31.591 32.500 -0.138 0.000 0.720 80 K HN -0.410 7.857 8.250 0.028 0.000 0.458 81 R N -1.705 118.735 120.500 -0.100 0.000 2.062 81 R HA -0.194 4.107 4.340 -0.065 0.000 0.229 81 R C 1.933 178.196 176.300 -0.061 0.000 1.128 81 R CA 3.086 59.144 56.100 -0.070 0.000 0.960 81 R CB -0.269 30.002 30.300 -0.048 0.000 0.855 81 R HN -0.590 7.595 8.270 -0.083 0.035 0.432 82 A N -0.010 122.776 122.820 -0.058 0.000 1.933 82 A HA -0.185 4.143 4.320 0.015 0.000 0.218 82 A C 2.422 180.003 177.584 -0.006 0.000 1.175 82 A CA 2.859 54.897 52.037 0.001 0.000 0.628 82 A CB -1.037 17.997 19.000 0.057 0.000 0.814 82 A HN -0.254 7.768 8.150 -0.086 0.076 0.444 83 K N -3.922 116.424 120.400 -0.090 0.000 2.113 83 K HA -0.282 3.993 4.320 -0.075 0.000 0.208 83 K C 2.133 178.684 176.600 -0.082 0.000 1.047 83 K CA 2.784 58.991 56.287 -0.134 0.000 0.928 83 K CB -0.341 31.968 32.500 -0.318 0.000 0.716 83 K HN 0.125 8.272 8.250 -0.148 0.015 0.446 84 R N -1.735 118.719 120.500 -0.076 0.000 2.087 84 R HA 0.011 4.320 4.340 -0.051 0.000 0.216 84 R C 1.985 178.269 176.300 -0.027 0.000 1.114 84 R CA 1.660 57.729 56.100 -0.052 0.000 1.002 84 R CB 0.313 30.579 30.300 -0.057 0.000 0.903 84 R HN -0.746 7.457 8.270 -0.089 0.014 0.445 85 E N -0.561 119.627 120.200 -0.019 0.000 2.007 85 E HA -0.363 3.983 4.350 -0.006 0.000 0.194 85 E C 1.922 178.529 176.600 0.012 0.000 0.999 85 E CA 3.210 59.608 56.400 -0.003 0.000 0.811 85 E CB -0.554 29.148 29.700 0.003 0.000 0.762 85 E HN 0.206 8.548 8.360 -0.029 0.000 0.450 86 E N 0.160 120.378 120.200 0.030 0.000 2.108 86 E HA -0.424 3.958 4.350 0.053 0.000 0.203 86 E C 2.549 179.171 176.600 0.037 0.000 1.022 86 E CA 3.122 59.552 56.400 0.050 0.000 0.823 86 E CB -0.299 29.452 29.700 0.084 0.000 0.744 86 E HN -0.178 8.097 8.360 0.030 0.103 0.456 87 R N -3.543 116.972 120.500 0.024 0.000 2.159 87 R HA -0.277 4.080 4.340 0.028 0.000 0.237 87 R C 1.850 178.154 176.300 0.007 0.000 1.131 87 R CA 2.176 58.286 56.100 0.016 0.000 0.982 87 R CB -0.340 29.960 30.300 -0.001 0.000 0.868 87 R HN -0.548 7.733 8.270 0.018 -0.001 0.453 88 L N -4.295 116.928 121.223 0.001 0.000 2.084 88 L HA -0.166 4.164 4.340 -0.017 0.000 0.202 88 L C 1.396 178.262 176.870 -0.008 0.000 1.074 88 L CA 2.010 56.844 54.840 -0.009 0.000 0.757 88 L CB 0.531 42.583 42.059 -0.012 0.000 0.918 88 L HN -0.163 7.901 8.230 0.003 0.167 0.444 89 K N -3.762 116.642 120.400 0.006 0.000 2.283 89 K HA -0.230 4.091 4.320 0.002 0.000 0.202 89 K C 0.708 177.323 176.600 0.026 0.000 1.048 89 K CA 1.202 57.496 56.287 0.013 0.000 0.948 89 K CB -0.168 32.347 32.500 0.024 0.000 0.742 89 K HN -0.152 8.104 8.250 0.011 0.000 0.458 90 A N 0.977 123.818 122.820 0.034 0.000 2.363 90 A HA 0.068 4.433 4.320 0.075 0.000 0.270 90 A C -1.020 176.607 177.584 0.071 0.000 1.121 90 A CA -0.390 51.684 52.037 0.062 0.000 0.800 90 A CB 0.735 19.773 19.000 0.063 0.000 1.052 90 A HN -0.172 7.857 8.150 0.028 0.137 0.493 91 H N 3.105 122.185 119.070 0.016 0.000 3.289 91 H HA -0.159 4.403 4.556 0.010 0.000 0.248 91 H C -0.496 174.839 175.328 0.012 0.000 1.175 91 H CA 1.081 57.136 56.048 0.012 0.000 1.496 91 H CB -0.482 29.287 29.762 0.011 0.000 1.571 91 H HN 0.362 8.759 8.280 0.196 0.000 0.495 92 S N 3.744 119.504 115.700 0.099 0.000 2.611 92 S HA 0.171 4.735 4.470 0.157 0.000 0.268 92 S C -1.278 173.341 174.600 0.032 0.000 1.156 92 S CA -0.211 58.047 58.200 0.097 0.000 0.817 92 S CB 1.710 64.950 63.200 0.067 0.000 1.122 92 S HN -0.057 8.234 8.310 -0.032 0.000 0.466 93 G N 1.168 109.990 108.800 0.036 0.000 2.545 93 G HA2 -0.120 3.849 3.960 0.014 0.000 0.216 93 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.216 93 G C -2.764 172.146 174.900 0.016 0.000 1.314 93 G CA -0.745 44.363 45.100 0.014 0.000 0.906 93 G HN -0.006 8.313 8.290 0.049 0.000 0.563 94 P HA 0.201 4.629 4.420 0.013 0.000 0.272 94 P C -1.274 176.026 177.300 0.001 0.000 1.223 94 P CA -0.349 62.754 63.100 0.005 0.000 0.784 94 P CB 0.661 32.359 31.700 -0.003 0.000 0.923 95 S N 1.519 117.228 115.700 0.014 0.000 2.726 95 S HA 0.244 4.715 4.470 0.001 0.000 0.308 95 S C 0.478 175.085 174.600 0.011 0.000 1.115 95 S CA -1.005 57.207 58.200 0.019 0.000 0.965 95 S CB 1.528 64.760 63.200 0.054 0.000 1.145 95 S HN -0.098 8.223 8.310 0.018 0.000 0.532 96 S N 0.475 116.182 115.700 0.012 0.000 2.335 96 S HA 0.022 4.493 4.470 0.002 0.000 0.217 96 S C 0.578 175.185 174.600 0.012 0.000 1.032 96 S CA 0.797 59.002 58.200 0.008 0.000 0.985 96 S CB 0.369 63.574 63.200 0.008 0.000 0.896 96 S HN 0.328 8.648 8.310 0.017 0.000 0.445 97 G N 0.000 108.811 108.800 0.018 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 97 G CA 0.000 45.109 45.100 0.016 0.000 0.502 97 G HN 0.000 8.304 8.290 0.024 0.000 0.925