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 1wk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVKF LTVNDDILSM PQARNFcASA GGYLADDLGD DKNNFYSSIA DATA SEQUENCE ANTQFWIGLF KNSDGQFYWD RGQGINPDLL NQPITYWANG EPSNDPTRQc DATA SEQUENCE VYFDGRSGDK SKVWTTDTcA TPRPFIcQKH RYDSDHKPNT IGDASGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.779 117.480 115.700 0.003 0.000 2.667 2 S HA 0.205 4.676 4.470 0.002 0.000 0.304 2 S C -0.604 173.995 174.600 -0.001 0.000 1.135 2 S CA 0.455 58.656 58.200 0.002 0.000 1.125 2 S CB 0.853 64.055 63.200 0.004 0.000 0.996 2 S HN -0.031 8.281 8.310 0.002 0.000 0.474 3 S N 5.681 121.380 115.700 -0.001 0.000 2.259 3 S HA 0.243 4.711 4.470 -0.005 0.000 0.181 3 S C -0.490 174.108 174.600 -0.003 0.000 1.589 3 S CA 0.816 59.014 58.200 -0.003 0.000 1.234 3 S CB 0.274 63.473 63.200 -0.002 0.000 1.119 3 S HN 0.493 8.803 8.310 -0.000 0.000 0.458 4 G N 3.344 112.142 108.800 -0.004 0.000 3.244 4 G HA2 0.298 4.257 3.960 -0.001 0.000 0.197 4 G HA3 0.298 4.256 3.960 -0.003 0.000 0.197 4 G C -0.050 174.848 174.900 -0.002 0.000 1.531 4 G CA 0.260 45.358 45.100 -0.003 0.000 0.747 4 G HN -0.018 8.269 8.290 -0.005 0.000 0.763 5 S N -0.816 114.882 115.700 -0.003 0.000 3.313 5 S HA 0.134 4.606 4.470 0.003 0.000 0.247 5 S C 0.458 175.055 174.600 -0.004 0.000 1.058 5 S CA 0.147 58.347 58.200 0.001 0.000 0.794 5 S CB 1.287 64.491 63.200 0.007 0.000 0.842 5 S HN -0.201 8.106 8.310 -0.005 0.000 0.526 6 S N 3.664 119.356 115.700 -0.014 0.000 2.673 6 S HA -0.114 4.336 4.470 -0.033 0.000 0.308 6 S C 0.208 174.788 174.600 -0.032 0.000 1.246 6 S CA 1.245 59.428 58.200 -0.028 0.000 1.077 6 S CB 0.462 63.643 63.200 -0.031 0.000 0.814 6 S HN -0.163 8.139 8.310 -0.013 0.000 0.503 7 G N 3.682 112.453 108.800 -0.049 0.000 4.783 7 G HA2 -0.016 3.880 3.960 -0.106 0.000 0.225 7 G HA3 -0.016 3.902 3.960 -0.070 0.000 0.225 7 G C -1.354 173.461 174.900 -0.141 0.000 1.572 7 G CA -0.260 44.786 45.100 -0.090 0.000 1.037 7 G HN -0.085 8.182 8.290 -0.039 0.000 0.487 8 V N 2.082 121.915 119.914 -0.134 0.000 2.493 8 V HA -0.119 3.961 4.120 -0.068 0.000 0.292 8 V C -0.656 175.187 176.094 -0.418 0.000 1.016 8 V CA 0.601 62.820 62.300 -0.135 0.000 1.097 8 V CB 0.760 32.623 31.823 0.068 0.000 0.947 8 V HN -0.393 7.740 8.190 -0.095 0.000 0.479 9 K N 7.542 127.752 120.400 -0.317 0.000 2.414 9 K HA -0.117 3.903 4.320 -0.500 0.000 0.272 9 K C -0.468 175.926 176.600 -0.343 0.000 0.993 9 K CA 0.680 56.746 56.287 -0.368 0.000 0.964 9 K CB 0.674 33.071 32.500 -0.171 0.000 0.925 9 K HN 0.240 8.373 8.250 -0.195 0.000 0.487 10 F N 0.697 120.657 119.950 0.016 0.000 2.403 10 F HA 0.312 5.038 4.527 0.032 -0.180 0.326 10 F C 1.215 177.052 175.800 0.061 0.000 1.081 10 F CA -2.028 55.990 58.000 0.031 0.000 1.041 10 F CB 1.170 40.180 39.000 0.017 0.000 1.234 10 F HN -0.023 8.133 8.300 -0.241 0.000 0.503 11 L N -3.186 118.233 121.223 0.327 0.000 3.737 11 L HA -0.355 4.219 4.340 0.389 0.000 0.418 11 L C -1.666 175.309 176.870 0.175 0.000 1.216 11 L CA 1.053 56.092 54.840 0.332 0.000 0.915 11 L CB -2.374 39.931 42.059 0.410 0.000 1.834 11 L HN 0.283 8.732 8.230 0.364 0.000 0.943 12 T N -5.934 108.643 114.554 0.037 0.000 2.921 12 T HA 0.152 4.435 4.350 -0.111 0.000 0.297 12 T C -0.974 173.601 174.700 -0.208 0.000 1.013 12 T CA -2.173 59.873 62.100 -0.091 0.000 0.990 12 T CB 2.758 71.582 68.868 -0.075 0.000 1.023 12 T HN -0.690 7.571 8.240 0.060 0.015 0.447 13 V N 5.538 125.271 119.914 -0.303 0.000 2.446 13 V HA -0.147 3.907 4.120 -0.417 -0.184 0.276 13 V C -0.186 175.729 176.094 -0.298 0.000 1.030 13 V CA 0.384 62.465 62.300 -0.366 0.000 1.033 13 V CB -0.197 31.385 31.823 -0.402 0.000 0.993 13 V HN 0.356 8.370 8.190 -0.292 0.000 0.477 14 N N 9.924 128.392 118.700 -0.387 0.000 2.437 14 N HA 0.049 4.621 4.740 -0.281 0.000 0.243 14 N C -0.456 174.873 175.510 -0.303 0.000 1.041 14 N CA -0.211 52.607 53.050 -0.386 0.000 0.940 14 N CB 0.535 38.663 38.487 -0.598 0.000 1.133 14 N HN -0.304 7.786 8.380 -0.482 0.000 0.506 15 D N 5.068 125.352 120.400 -0.192 0.000 2.204 15 D HA -0.362 4.214 4.640 -0.106 0.000 0.189 15 D C -0.218 176.023 176.300 -0.099 0.000 1.006 15 D CA 2.989 56.915 54.000 -0.123 0.000 0.855 15 D CB -0.051 40.694 40.800 -0.092 0.000 0.946 15 D HN 0.214 8.477 8.370 -0.178 0.000 0.448 16 D N -0.697 119.631 120.400 -0.120 0.000 3.304 16 D HA -0.153 4.466 4.640 -0.035 0.000 0.241 16 D C 0.475 176.796 176.300 0.034 0.000 1.310 16 D CA 0.886 54.845 54.000 -0.068 0.000 0.884 16 D CB -0.308 40.411 40.800 -0.134 0.000 1.167 16 D HN 0.126 8.413 8.370 -0.149 -0.006 0.598 17 I N -2.048 118.564 120.570 0.069 0.000 2.496 17 I HA -0.075 4.255 4.170 0.211 -0.034 0.285 17 I C -1.466 174.762 176.117 0.186 0.000 1.080 17 I CA 0.027 61.415 61.300 0.147 0.000 1.404 17 I CB 0.171 38.221 38.000 0.083 0.000 1.403 17 I HN -0.080 8.150 8.210 0.033 0.000 0.539 18 L N 6.006 127.393 121.223 0.274 0.000 2.505 18 L HA 0.394 4.797 4.340 0.104 0.000 0.259 18 L C -0.129 176.823 176.870 0.136 0.000 0.952 18 L CA -1.725 53.199 54.840 0.140 0.000 0.840 18 L CB 4.081 46.158 42.059 0.031 0.000 1.358 18 L HN 0.193 8.553 8.230 0.400 0.110 0.409 19 S N 1.590 117.313 115.700 0.038 0.000 2.572 19 S HA -0.046 4.678 4.470 0.138 -0.171 0.267 19 S C 1.171 175.521 174.600 -0.417 0.000 1.361 19 S CA -0.660 57.501 58.200 -0.065 0.000 1.009 19 S CB 1.087 64.237 63.200 -0.084 0.000 0.888 19 S HN 0.117 8.441 8.310 0.023 0.000 0.553 20 M N 1.241 120.334 119.600 -0.845 0.000 2.073 20 M HA -0.170 3.625 4.480 -1.142 0.000 0.258 20 M C -1.062 174.923 176.300 -0.525 0.000 1.070 20 M CA 5.311 60.035 55.300 -0.960 0.000 1.103 20 M CB -2.380 29.607 32.600 -1.022 0.000 1.321 20 M HN 0.884 8.653 8.290 -0.868 0.000 0.405 21 P HA -0.071 4.180 4.420 -0.282 0.000 0.239 21 P C 0.012 177.186 177.300 -0.210 0.000 1.184 21 P CA 1.749 64.686 63.100 -0.272 0.000 0.760 21 P CB -0.748 30.824 31.700 -0.214 0.000 0.884 22 Q N -3.316 116.343 119.800 -0.234 0.000 2.423 22 Q HA 0.080 4.359 4.340 -0.102 0.000 0.231 22 Q C 1.623 177.479 176.000 -0.240 0.000 0.894 22 Q CA 1.089 56.794 55.803 -0.164 0.000 0.938 22 Q CB 1.392 30.065 28.738 -0.109 0.000 1.079 22 Q HN -0.067 7.785 8.270 -0.302 0.237 0.552 23 A N 1.865 124.391 122.820 -0.491 0.000 1.855 23 A HA -0.260 3.313 4.320 -1.245 0.000 0.213 23 A C 1.129 178.446 177.584 -0.446 0.000 1.195 23 A CA 3.484 54.913 52.037 -1.013 0.000 0.610 23 A CB -0.216 17.830 19.000 -1.591 0.000 0.837 23 A HN 0.703 8.383 8.150 -0.470 0.188 0.444 24 R N -2.050 118.283 120.500 -0.279 0.000 2.117 24 R HA -0.411 3.945 4.340 0.027 0.000 0.243 24 R C 1.769 178.066 176.300 -0.004 0.000 1.143 24 R CA 3.180 59.232 56.100 -0.080 0.000 0.968 24 R CB -0.865 29.351 30.300 -0.140 0.000 0.863 24 R HN -0.129 7.927 8.270 -0.356 0.000 0.444 25 N N -1.241 117.435 118.700 -0.040 0.000 2.216 25 N HA -0.250 4.491 4.740 0.001 0.000 0.183 25 N C 1.141 176.700 175.510 0.080 0.000 1.017 25 N CA 2.344 55.399 53.050 0.007 0.000 0.861 25 N CB -0.565 37.911 38.487 -0.019 0.000 0.986 25 N HN 0.035 8.332 8.380 -0.109 0.017 0.428 26 F N 1.681 121.621 119.950 -0.017 0.000 2.031 26 F HA -0.290 4.278 4.527 0.068 0.000 0.295 26 F C 1.448 177.334 175.800 0.143 0.000 1.133 26 F CA 3.848 61.896 58.000 0.080 0.000 1.188 26 F CB 0.072 39.166 39.000 0.156 0.000 0.974 26 F HN -0.762 7.536 8.300 0.168 0.102 0.473 27 c N -1.095 117.835 118.600 0.551 0.000 2.375 27 c HA -0.483 4.390 4.570 0.505 0.000 0.274 27 c C 2.306 176.494 174.090 0.163 0.000 1.190 27 c CA 3.172 59.752 56.329 0.418 0.000 1.775 27 c CB -2.534 40.247 42.510 0.451 0.000 2.067 27 c HN -0.093 8.526 8.230 0.648 0.000 0.463 28 A N -0.259 122.641 122.820 0.133 0.000 1.858 28 A HA -0.234 4.349 4.320 0.128 -0.187 0.216 28 A C 1.876 179.469 177.584 0.015 0.000 1.190 28 A CA 2.881 54.973 52.037 0.092 0.000 0.617 28 A CB -0.678 18.374 19.000 0.087 0.000 0.827 28 A HN -0.452 7.787 8.150 0.157 0.005 0.443 29 S N -1.467 114.199 115.700 -0.056 0.000 2.370 29 S HA -0.316 4.118 4.470 -0.060 0.000 0.226 29 S C 1.727 176.229 174.600 -0.163 0.000 1.033 29 S CA 2.459 60.590 58.200 -0.115 0.000 1.011 29 S CB 0.123 63.224 63.200 -0.165 0.000 0.852 29 S HN -0.465 7.817 8.310 -0.046 0.000 0.457 30 A N -2.209 120.447 122.820 -0.274 0.000 1.898 30 A HA -0.176 3.993 4.320 -0.252 0.000 0.216 30 A C 0.237 177.793 177.584 -0.047 0.000 1.181 30 A CA 1.521 53.416 52.037 -0.235 0.000 0.620 30 A CB 1.034 19.844 19.000 -0.317 0.000 0.819 30 A HN 0.016 7.950 8.150 -0.348 0.007 0.442 31 G N -4.508 104.308 108.800 0.026 0.000 2.370 31 G HA2 -0.094 3.914 3.960 0.080 0.000 0.225 31 G HA3 -0.094 3.932 3.960 0.110 0.000 0.225 31 G C -1.635 173.341 174.900 0.127 0.000 1.109 31 G CA -0.472 44.684 45.100 0.093 0.000 0.871 31 G HN -0.017 8.179 8.290 0.019 0.106 0.498 32 G N -1.965 106.882 108.800 0.078 0.000 2.494 32 G HA2 0.655 4.398 3.960 -0.363 0.000 0.308 32 G HA3 0.655 4.643 3.960 0.002 -0.026 0.308 32 G C -3.484 171.401 174.900 -0.025 0.000 1.263 32 G CA 0.604 45.641 45.100 -0.105 0.000 0.840 32 G HN -0.243 8.012 8.290 0.092 0.091 0.479 33 Y N -5.378 114.989 120.300 0.111 0.000 2.624 33 Y HA 0.366 5.018 4.550 0.170 0.000 0.334 33 Y C -1.699 174.325 175.900 0.207 0.000 1.155 33 Y CA -2.524 55.660 58.100 0.139 0.000 1.046 33 Y CB 1.558 40.060 38.460 0.070 0.000 1.316 33 Y HN 0.259 8.300 8.280 -0.518 -0.071 0.457 34 L N 0.694 122.228 121.223 0.518 0.000 2.593 34 L HA -0.135 4.693 4.340 0.484 -0.197 0.287 34 L C 0.650 177.824 176.870 0.506 0.000 1.243 34 L CA 1.253 56.380 54.840 0.478 0.000 0.890 34 L CB 0.224 42.527 42.059 0.408 0.000 1.134 34 L HN 0.010 8.707 8.230 0.443 -0.202 0.502 35 A N 4.339 127.414 122.820 0.426 0.000 2.350 35 A HA 0.037 4.615 4.320 0.429 0.000 0.293 35 A C -0.674 177.106 177.584 0.327 0.000 1.231 35 A CA -0.762 51.508 52.037 0.388 0.000 0.883 35 A CB 0.402 19.629 19.000 0.378 0.000 1.133 35 A HN 0.386 8.785 8.150 0.415 0.000 0.533 36 D N 5.162 125.735 120.400 0.288 0.000 2.382 36 D HA -0.144 4.726 4.640 0.385 0.000 0.240 36 D C -0.908 175.505 176.300 0.189 0.000 1.146 36 D CA 0.453 54.542 54.000 0.149 0.000 0.897 36 D CB 1.775 42.396 40.800 -0.298 0.000 1.197 36 D HN 0.173 8.714 8.370 0.284 0.000 0.432 37 D N 0.594 121.148 120.400 0.256 0.000 2.551 37 D HA 0.190 5.224 4.640 0.657 0.000 0.294 37 D C -0.994 175.605 176.300 0.498 0.000 1.201 37 D CA -0.294 54.019 54.000 0.521 0.000 0.941 37 D CB -0.872 40.332 40.800 0.673 0.000 0.995 37 D HN 0.327 8.915 8.370 0.363 0.000 0.502 38 L N -2.104 119.205 121.223 0.144 0.000 2.384 38 L HA 0.417 4.998 4.340 0.401 0.000 0.261 38 L C -0.709 176.246 176.870 0.141 0.000 1.024 38 L CA -0.744 54.179 54.840 0.139 0.000 0.899 38 L CB -0.171 41.751 42.059 -0.228 0.000 1.243 38 L HN -0.595 7.653 8.230 0.030 0.000 0.449 39 G N 3.638 112.591 108.800 0.255 0.000 2.760 39 G HA2 -0.221 3.812 3.960 0.121 0.000 0.540 39 G HA3 -0.221 3.800 3.960 0.101 0.000 0.540 39 G C -0.617 174.415 174.900 0.221 0.000 1.476 39 G CA -0.583 44.619 45.100 0.169 0.000 0.949 39 G HN -0.595 7.958 8.290 0.437 0.000 0.633 40 D N 3.341 123.861 120.400 0.199 0.000 2.242 40 D HA -0.445 4.348 4.640 0.256 0.000 0.193 40 D C 1.197 177.557 176.300 0.099 0.000 1.005 40 D CA 2.415 56.519 54.000 0.174 0.000 0.856 40 D CB -0.316 40.548 40.800 0.107 0.000 1.001 40 D HN 0.368 8.825 8.370 0.145 0.000 0.452 41 D N -1.078 119.355 120.400 0.055 0.000 2.276 41 D HA -0.274 4.453 4.640 0.018 -0.077 0.200 41 D C 1.578 177.873 176.300 -0.008 0.000 1.004 41 D CA 2.589 56.597 54.000 0.014 0.000 0.898 41 D CB -0.621 40.170 40.800 -0.014 0.000 0.906 41 D HN 0.329 8.730 8.370 0.051 0.000 0.457 42 K N -2.577 117.835 120.400 0.019 0.000 2.128 42 K HA -0.057 4.169 4.320 -0.156 0.000 0.202 42 K C 1.490 178.066 176.600 -0.040 0.000 1.050 42 K CA 1.475 57.745 56.287 -0.029 0.000 0.966 42 K CB 0.721 33.287 32.500 0.110 0.000 0.759 42 K HN -0.231 7.871 8.250 0.066 0.188 0.454 43 N N -0.080 118.695 118.700 0.126 0.000 2.109 43 N HA -0.309 4.726 4.740 0.491 0.000 0.188 43 N C 1.437 177.010 175.510 0.104 0.000 1.034 43 N CA 3.368 56.514 53.050 0.160 0.000 0.846 43 N CB 0.384 38.709 38.487 -0.269 0.000 1.010 43 N HN 0.220 8.494 8.380 0.141 0.191 0.425 44 N N 0.111 118.847 118.700 0.061 0.000 2.334 44 N HA -0.352 4.424 4.740 0.058 0.000 0.187 44 N C 1.909 177.445 175.510 0.044 0.000 1.016 44 N CA 2.849 55.933 53.050 0.056 0.000 0.879 44 N CB -0.959 37.560 38.487 0.055 0.000 0.965 44 N HN 0.455 8.763 8.380 0.063 0.110 0.438 45 F N 0.260 120.117 119.950 -0.156 0.000 2.187 45 F HA -0.144 4.298 4.527 -0.142 0.000 0.295 45 F C 0.686 176.363 175.800 -0.205 0.000 1.091 45 F CA 2.482 60.346 58.000 -0.227 0.000 1.308 45 F CB 0.401 39.180 39.000 -0.368 0.000 1.030 45 F HN -0.692 7.499 8.300 0.069 0.150 0.487 46 Y N -1.605 118.473 120.300 -0.370 0.000 2.133 46 Y HA -0.484 3.529 4.550 -0.895 0.000 0.287 46 Y C 2.132 177.719 175.900 -0.521 0.000 1.134 46 Y CA 2.200 59.955 58.100 -0.576 0.000 1.133 46 Y CB -0.843 37.408 38.460 -0.348 0.000 0.987 46 Y HN -0.628 7.375 8.280 -0.310 0.091 0.502 47 S N -2.048 113.575 115.700 -0.129 0.000 2.409 47 S HA -0.532 3.968 4.470 0.050 0.000 0.237 47 S C 1.605 176.164 174.600 -0.068 0.000 1.060 47 S CA 3.569 61.775 58.200 0.010 0.000 1.052 47 S CB -0.158 63.139 63.200 0.161 0.000 0.871 47 S HN 0.050 8.374 8.310 0.024 0.000 0.465 48 S N -0.581 115.035 115.700 -0.139 0.000 2.363 48 S HA -0.215 4.212 4.470 -0.072 0.000 0.218 48 S C 2.312 176.807 174.600 -0.175 0.000 1.035 48 S CA 2.530 60.647 58.200 -0.137 0.000 1.043 48 S CB -0.246 62.864 63.200 -0.151 0.000 0.986 48 S HN -0.679 7.513 8.310 -0.168 0.017 0.423 49 I N -2.937 117.453 120.570 -0.299 0.000 2.700 49 I HA -0.208 3.835 4.170 -0.212 0.000 0.261 49 I C 0.868 176.835 176.117 -0.249 0.000 1.219 49 I CA 1.780 62.906 61.300 -0.289 0.000 1.463 49 I CB -0.386 37.372 38.000 -0.403 0.000 1.092 49 I HN -0.784 7.166 8.210 -0.433 0.000 0.452 50 A N -1.021 121.667 122.820 -0.220 0.000 2.310 50 A HA 0.049 4.307 4.320 -0.103 0.000 0.230 50 A C -0.456 177.131 177.584 0.005 0.000 1.294 50 A CA -1.012 50.970 52.037 -0.091 0.000 0.898 50 A CB -0.717 18.230 19.000 -0.088 0.000 0.917 50 A HN 0.343 8.103 8.150 -0.246 0.242 0.491 51 A N 0.230 123.029 122.820 -0.035 0.000 2.544 51 A HA -0.226 4.105 4.320 0.018 0.000 0.286 51 A C -0.475 177.120 177.584 0.019 0.000 1.274 51 A CA 0.569 52.605 52.037 -0.003 0.000 0.943 51 A CB -1.319 17.665 19.000 -0.026 0.000 1.032 51 A HN -0.552 7.423 8.150 -0.083 0.125 0.560 52 N N -1.550 117.183 118.700 0.055 0.000 2.735 52 N HA -0.383 4.475 4.740 0.079 -0.071 0.248 52 N C -1.765 173.780 175.510 0.058 0.000 1.083 52 N CA 1.136 54.221 53.050 0.058 0.000 0.703 52 N CB -1.169 37.336 38.487 0.031 0.000 1.005 52 N HN 0.139 8.565 8.380 0.076 0.000 0.550 53 T N 1.060 115.670 114.554 0.093 0.000 2.879 53 T HA 0.257 4.640 4.350 0.054 0.000 0.290 53 T C -1.710 173.120 174.700 0.216 0.000 0.993 53 T CA -0.344 61.814 62.100 0.096 0.000 0.975 53 T CB 2.561 71.449 68.868 0.033 0.000 0.981 53 T HN -0.101 8.113 8.240 0.122 0.100 0.439 54 Q N 7.187 127.068 119.800 0.136 0.000 2.340 54 Q HA 0.642 5.372 4.340 0.305 -0.207 0.259 54 Q C -1.190 174.831 176.000 0.034 0.000 0.964 54 Q CA -0.806 55.068 55.803 0.119 0.000 0.900 54 Q CB 1.630 30.291 28.738 -0.127 0.000 1.228 54 Q HN 0.260 8.556 8.270 0.044 0.000 0.449 55 F N -0.768 119.161 119.950 -0.035 0.000 2.603 55 F HA 0.629 5.121 4.527 -0.244 -0.112 0.317 55 F C -2.463 173.349 175.800 0.021 0.000 1.066 55 F CA -3.080 54.865 58.000 -0.091 0.000 0.941 55 F CB 2.041 41.032 39.000 -0.015 0.000 1.291 55 F HN -0.466 7.856 8.300 0.037 0.000 0.472 56 W N -1.550 119.902 121.300 0.254 0.000 2.049 56 W HA -0.041 4.701 4.660 0.137 0.000 0.356 56 W C 0.360 176.951 176.519 0.119 0.000 1.323 56 W CA 0.591 58.036 57.345 0.167 0.000 1.336 56 W CB 1.089 30.664 29.460 0.191 0.000 1.176 56 W HN 0.382 8.662 8.180 0.331 0.098 0.623 57 I N -8.617 112.202 120.570 0.415 0.000 3.467 57 I HA 0.422 4.802 4.170 0.349 0.000 0.314 57 I C -0.777 175.560 176.117 0.368 0.000 1.177 57 I CA -2.199 59.286 61.300 0.308 0.000 0.943 57 I CB 2.698 40.789 38.000 0.152 0.000 1.338 57 I HN -0.526 7.997 8.210 0.520 0.000 0.482 58 G N -2.126 106.947 108.800 0.455 0.000 2.598 58 G HA2 -0.140 4.112 3.960 0.487 0.000 0.215 58 G HA3 -0.140 4.477 3.960 0.691 -0.243 0.215 58 G C -0.115 175.046 174.900 0.434 0.000 1.131 58 G CA 0.985 46.422 45.100 0.561 0.000 0.785 58 G HN -0.010 8.560 8.290 0.467 0.000 0.539 59 L N 1.985 123.263 121.223 0.092 0.000 2.315 59 L HA 0.432 4.432 4.340 -0.935 -0.221 0.283 59 L C -1.779 175.073 176.870 -0.030 0.000 1.089 59 L CA -0.013 54.536 54.840 -0.485 0.000 0.833 59 L CB 0.219 41.711 42.059 -0.945 0.000 1.170 59 L HN -0.699 7.593 8.230 0.206 0.062 0.442 60 F N 3.471 123.417 119.950 -0.007 0.000 2.615 60 F HA 0.490 5.107 4.527 0.150 0.000 0.312 60 F C -2.824 173.041 175.800 0.109 0.000 1.119 60 F CA -2.484 55.572 58.000 0.093 0.000 0.979 60 F CB 2.714 41.711 39.000 -0.004 0.000 1.266 60 F HN 0.033 8.002 8.300 -0.551 0.000 0.444 61 K N 3.707 124.207 120.400 0.167 0.000 2.270 61 K HA -0.028 4.153 4.320 -0.529 -0.178 0.276 61 K C -0.783 175.860 176.600 0.072 0.000 1.023 61 K CA -0.003 56.143 56.287 -0.234 0.000 0.955 61 K CB 1.089 33.304 32.500 -0.475 0.000 0.975 61 K HN -0.059 8.350 8.250 0.265 0.000 0.471 62 N N 5.145 123.854 118.700 0.015 0.000 2.530 62 N HA 0.093 4.895 4.740 0.105 0.000 0.283 62 N C 0.592 176.082 175.510 -0.032 0.000 1.238 62 N CA -0.568 52.500 53.050 0.030 0.000 0.971 62 N CB 2.311 40.720 38.487 -0.129 0.000 1.195 62 N HN 0.407 8.755 8.380 -0.053 0.000 0.583 63 S N -0.812 114.860 115.700 -0.046 0.000 2.359 63 S HA -0.284 4.156 4.470 -0.049 0.000 0.222 63 S C 0.279 174.854 174.600 -0.041 0.000 1.038 63 S CA 3.012 61.183 58.200 -0.047 0.000 1.051 63 S CB 0.067 63.238 63.200 -0.049 0.000 0.944 63 S HN 0.330 8.602 8.310 -0.064 0.000 0.433 64 D N -0.944 119.443 120.400 -0.020 0.000 2.149 64 D HA -0.147 4.482 4.640 -0.018 0.000 0.194 64 D C 0.717 176.991 176.300 -0.043 0.000 1.001 64 D CA 1.610 55.603 54.000 -0.011 0.000 0.849 64 D CB 0.299 41.119 40.800 0.034 0.000 0.939 64 D HN -0.105 8.255 8.370 -0.017 0.000 0.449 65 G N -5.290 103.469 108.800 -0.069 0.000 2.198 65 G HA2 -0.229 3.669 3.960 -0.199 0.000 0.156 65 G HA3 -0.229 3.649 3.960 -0.138 0.000 0.156 65 G C -1.506 173.237 174.900 -0.261 0.000 1.012 65 G CA -0.327 44.675 45.100 -0.163 0.000 0.692 65 G HN -0.100 8.075 8.290 -0.033 0.095 0.492 66 Q N -1.208 118.500 119.800 -0.153 0.000 2.205 66 Q HA 0.144 4.322 4.340 -0.271 0.000 0.249 66 Q C -1.078 174.728 176.000 -0.324 0.000 0.948 66 Q CA -1.438 54.229 55.803 -0.228 0.000 0.895 66 Q CB 2.085 30.709 28.738 -0.190 0.000 1.249 66 Q HN -0.425 7.844 8.270 -0.001 0.000 0.458 67 F N -0.403 119.396 119.950 -0.251 0.000 2.411 67 F HA 0.259 4.804 4.527 -0.247 -0.166 0.350 67 F C -0.178 175.217 175.800 -0.676 0.000 1.114 67 F CA 0.316 58.111 58.000 -0.341 0.000 1.135 67 F CB 0.686 39.553 39.000 -0.221 0.000 1.120 67 F HN 0.237 8.487 8.300 -0.083 0.000 0.495 68 Y N 0.951 120.814 120.300 -0.728 0.000 2.730 68 Y HA 0.727 5.112 4.550 -0.504 -0.137 0.325 68 Y C -0.566 174.741 175.900 -0.989 0.000 1.132 68 Y CA -1.826 55.800 58.100 -0.790 0.000 1.206 68 Y CB 3.908 41.934 38.460 -0.724 0.000 1.390 68 Y HN 0.720 8.650 8.280 -0.584 0.000 0.555 69 W N -3.409 117.827 121.300 -0.105 0.000 2.656 69 W HA 0.300 5.164 4.660 -0.016 -0.213 0.327 69 W C -0.759 175.854 176.519 0.157 0.000 1.041 69 W CA -1.771 55.575 57.345 0.002 0.000 1.229 69 W CB 3.276 32.752 29.460 0.027 0.000 1.397 69 W HN 0.367 8.628 8.180 0.142 0.004 0.479 70 D N 2.683 123.414 120.400 0.551 0.000 2.401 70 D HA -0.085 4.868 4.640 0.522 0.000 0.254 70 D C -0.320 176.029 176.300 0.083 0.000 1.192 70 D CA 0.675 54.923 54.000 0.414 0.000 0.885 70 D CB 1.117 42.142 40.800 0.375 0.000 1.147 70 D HN 0.092 8.709 8.370 0.611 0.119 0.478 71 R N 4.701 125.208 120.500 0.012 0.000 2.662 71 R HA 0.218 4.146 4.340 -0.686 0.000 0.396 71 R C -0.729 175.507 176.300 -0.106 0.000 1.096 71 R CA -1.743 54.212 56.100 -0.241 0.000 1.081 71 R CB -0.634 29.635 30.300 -0.051 0.000 1.382 71 R HN 0.150 8.501 8.270 0.135 0.000 0.580 72 G N -1.073 107.757 108.800 0.049 0.000 2.526 72 G HA2 -0.298 3.852 3.960 0.316 0.000 0.250 72 G HA3 -0.298 3.825 3.960 0.273 0.000 0.250 72 G C -2.468 172.509 174.900 0.128 0.000 1.289 72 G CA -0.693 44.536 45.100 0.214 0.000 0.947 72 G HN -0.719 7.753 8.290 0.054 -0.149 0.517 73 Q N 2.131 122.002 119.800 0.118 0.000 2.296 73 Q HA 0.010 4.369 4.340 0.031 0.000 0.257 73 Q C 1.173 177.203 176.000 0.050 0.000 0.942 73 Q CA 0.008 55.846 55.803 0.059 0.000 0.939 73 Q CB 0.161 28.927 28.738 0.046 0.000 1.198 73 Q HN 0.166 8.527 8.270 0.152 0.000 0.429 74 G N 6.608 115.424 108.800 0.026 0.000 2.417 74 G HA2 -0.390 3.573 3.960 0.006 0.000 0.233 74 G HA3 -0.390 3.584 3.960 0.024 0.000 0.233 74 G C -0.533 174.390 174.900 0.038 0.000 1.103 74 G CA 0.198 45.312 45.100 0.022 0.000 0.647 74 G HN 0.585 8.879 8.290 0.008 0.000 0.512 75 I N 2.750 123.357 120.570 0.062 0.000 2.948 75 I HA -0.342 3.867 4.170 0.064 0.000 0.303 75 I C -0.459 175.701 176.117 0.071 0.000 1.224 75 I CA -0.568 60.775 61.300 0.072 0.000 1.442 75 I CB -0.215 37.845 38.000 0.100 0.000 1.328 75 I HN -0.500 7.641 8.210 0.074 0.114 0.578 76 N N 6.008 124.750 118.700 0.070 0.000 2.452 76 N HA 0.044 4.824 4.740 0.067 0.000 0.266 76 N C -1.860 173.721 175.510 0.117 0.000 1.209 76 N CA -0.599 52.499 53.050 0.080 0.000 0.929 76 N CB 0.108 38.639 38.487 0.073 0.000 1.063 76 N HN -0.023 8.396 8.380 0.066 0.000 0.472 77 P HA -0.001 4.665 4.420 0.233 -0.107 0.272 77 P C -1.509 175.961 177.300 0.283 0.000 1.240 77 P CA -0.349 62.891 63.100 0.233 0.000 0.791 77 P CB 1.263 33.121 31.700 0.264 0.000 0.978 78 D N -0.636 119.959 120.400 0.326 0.000 2.256 78 D HA 0.144 4.932 4.640 0.248 0.000 0.246 78 D C -1.050 175.382 176.300 0.221 0.000 1.042 78 D CA -1.529 52.652 54.000 0.302 0.000 0.841 78 D CB 2.215 43.204 40.800 0.316 0.000 1.223 78 D HN -0.233 8.347 8.370 0.349 0.000 0.470 79 L N 4.456 125.699 121.223 0.034 0.000 2.319 79 L HA -0.005 3.800 4.340 -0.892 0.000 0.280 79 L C -0.970 175.828 176.870 -0.120 0.000 1.099 79 L CA -0.525 54.099 54.840 -0.360 0.000 0.828 79 L CB 0.633 42.481 42.059 -0.351 0.000 1.150 79 L HN 0.405 8.694 8.230 0.100 0.000 0.442 80 L N 6.881 127.965 121.223 -0.231 0.000 2.699 80 L HA -0.127 4.396 4.340 0.306 0.000 0.283 80 L C -1.115 175.808 176.870 0.088 0.000 1.166 80 L CA 0.993 55.846 54.840 0.021 0.000 1.043 80 L CB -0.426 41.580 42.059 -0.089 0.000 1.369 80 L HN 0.646 8.586 8.230 -0.484 0.000 0.462 81 N N 3.896 122.681 118.700 0.142 0.000 2.351 81 N HA 0.030 4.817 4.740 0.079 0.000 0.254 81 N C -0.906 174.675 175.510 0.119 0.000 1.241 81 N CA -0.441 52.669 53.050 0.099 0.000 0.883 81 N CB 0.081 38.605 38.487 0.062 0.000 1.202 81 N HN -0.154 8.351 8.380 0.208 0.000 0.512 82 Q N 0.031 119.934 119.800 0.171 0.000 2.259 82 Q HA 0.334 4.733 4.340 0.098 0.000 0.249 82 Q C -1.276 174.779 176.000 0.091 0.000 0.914 82 Q CA -2.400 53.483 55.803 0.133 0.000 0.904 82 Q CB -0.351 28.492 28.738 0.176 0.000 1.213 82 Q HN -0.533 7.809 8.270 0.235 0.069 0.428 83 P HA -0.052 4.386 4.420 0.030 0.000 0.221 83 P C -0.297 176.986 177.300 -0.028 0.000 1.150 83 P CA 1.100 64.210 63.100 0.015 0.000 0.800 83 P CB 0.303 32.005 31.700 0.003 0.000 0.787 84 I N 0.069 120.595 120.570 -0.073 0.000 2.365 84 I HA 0.027 4.072 4.170 -0.210 0.000 0.291 84 I C -0.896 175.005 176.117 -0.360 0.000 1.004 84 I CA -0.333 60.837 61.300 -0.217 0.000 1.311 84 I CB 0.727 38.583 38.000 -0.242 0.000 1.401 84 I HN -0.528 7.634 8.210 -0.039 0.024 0.491 85 T N 4.018 118.242 114.554 -0.551 0.000 2.865 85 T HA 0.239 3.985 4.350 -1.008 0.000 0.294 85 T C -1.539 172.371 174.700 -1.316 0.000 1.119 85 T CA -2.000 59.595 62.100 -0.842 0.000 1.007 85 T CB 2.400 71.144 68.868 -0.205 0.000 1.225 85 T HN -0.130 7.834 8.240 -0.459 0.000 0.515 86 Y N -3.290 116.075 120.300 -1.558 0.000 2.588 86 Y HA 0.191 4.382 4.550 -0.726 -0.076 0.247 86 Y C -0.661 174.847 175.900 -0.654 0.000 1.157 86 Y CA -1.259 56.094 58.100 -1.245 0.000 1.215 86 Y CB 0.834 38.178 38.460 -1.860 0.000 1.245 86 Y HN 0.290 7.000 8.280 -2.617 0.000 0.534 87 W N -0.364 120.900 121.300 -0.060 0.000 2.493 87 W HA -0.360 4.485 4.660 0.308 0.000 0.337 87 W C -0.071 176.453 176.519 0.010 0.000 1.234 87 W CA 0.565 57.989 57.345 0.132 0.000 1.286 87 W CB -0.872 28.641 29.460 0.089 0.000 1.188 87 W HN -0.463 7.361 8.180 -0.498 0.057 0.564 88 A N 4.609 127.590 122.820 0.268 0.000 2.364 88 A HA -0.162 4.190 4.320 0.054 0.000 0.258 88 A C -0.030 177.617 177.584 0.105 0.000 1.131 88 A CA -0.086 52.019 52.037 0.114 0.000 0.800 88 A CB 1.123 20.163 19.000 0.067 0.000 1.086 88 A HN -0.178 8.184 8.150 0.354 0.000 0.508 89 N N -0.194 118.539 118.700 0.056 0.000 2.411 89 N HA -0.346 4.419 4.740 0.041 0.000 0.282 89 N C 0.670 176.204 175.510 0.040 0.000 1.322 89 N CA 0.828 53.903 53.050 0.041 0.000 0.943 89 N CB -2.303 36.199 38.487 0.025 0.000 1.266 89 N HN 0.278 8.681 8.380 0.038 0.000 0.486 90 G N 3.553 112.375 108.800 0.037 0.000 2.284 90 G HA2 -0.407 3.554 3.960 0.002 0.000 0.216 90 G HA3 -0.407 3.562 3.960 0.015 0.000 0.216 90 G C -0.394 174.506 174.900 -0.000 0.000 1.009 90 G CA -0.180 44.928 45.100 0.015 0.000 0.625 90 G HN 0.119 8.435 8.290 0.044 0.000 0.501 91 E N 2.352 122.581 120.200 0.048 0.000 2.418 91 E HA 0.186 4.600 4.350 -0.029 -0.081 0.261 91 E C -1.584 174.898 176.600 -0.197 0.000 1.070 91 E CA -1.747 54.670 56.400 0.029 0.000 0.931 91 E CB -0.142 29.720 29.700 0.270 0.000 0.954 91 E HN -0.533 7.688 8.360 0.087 0.191 0.439 92 P HA 0.059 4.309 4.420 -0.285 0.000 0.272 92 P C -1.368 175.832 177.300 -0.166 0.000 1.230 92 P CA -0.520 62.264 63.100 -0.526 0.000 0.788 92 P CB 0.801 31.997 31.700 -0.840 0.000 0.949 93 S N -0.749 114.934 115.700 -0.027 0.000 2.632 93 S HA -0.033 4.426 4.470 -0.017 0.000 0.271 93 S C 0.090 174.685 174.600 -0.009 0.000 1.260 93 S CA -1.080 57.120 58.200 0.001 0.000 1.010 93 S CB 1.808 65.035 63.200 0.045 0.000 0.965 93 S HN 0.066 8.505 8.310 0.035 -0.108 0.534 94 N N 0.998 119.689 118.700 -0.015 0.000 2.380 94 N HA 0.103 4.821 4.740 -0.038 0.000 0.255 94 N C -1.548 173.956 175.510 -0.011 0.000 1.158 94 N CA -0.284 52.751 53.050 -0.025 0.000 0.878 94 N CB 0.521 38.989 38.487 -0.031 0.000 1.138 94 N HN 0.174 8.549 8.380 -0.009 0.000 0.509 95 D N 1.499 121.903 120.400 0.007 0.000 2.210 95 D HA 0.365 5.010 4.640 0.008 0.000 0.249 95 D C -1.082 175.224 176.300 0.009 0.000 1.078 95 D CA -1.644 52.365 54.000 0.015 0.000 0.875 95 D CB 1.448 42.269 40.800 0.035 0.000 1.175 95 D HN -0.287 8.008 8.370 0.018 0.085 0.440 96 P HA -0.056 4.355 4.420 -0.016 0.000 0.221 96 P C 0.092 177.396 177.300 0.006 0.000 1.150 96 P CA 1.318 64.416 63.100 -0.004 0.000 0.800 96 P CB 0.315 32.011 31.700 -0.006 0.000 0.787 97 T N -6.728 107.839 114.554 0.021 0.000 2.942 97 T HA -0.204 4.160 4.350 0.022 0.000 0.265 97 T C -0.346 174.387 174.700 0.055 0.000 1.062 97 T CA 1.291 63.411 62.100 0.033 0.000 1.139 97 T CB -0.002 68.890 68.868 0.040 0.000 0.883 97 T HN -0.204 8.020 8.240 0.023 0.030 0.468 98 R N 1.557 122.099 120.500 0.069 0.000 2.198 98 R HA 0.188 4.721 4.340 0.136 -0.111 0.339 98 R C -0.867 175.491 176.300 0.098 0.000 1.020 98 R CA -0.527 55.640 56.100 0.112 0.000 0.864 98 R CB 0.038 30.419 30.300 0.134 0.000 1.105 98 R HN -0.334 7.970 8.270 0.056 0.000 0.463 99 Q N 1.116 120.978 119.800 0.105 0.000 2.459 99 Q HA 0.263 4.618 4.340 0.025 0.000 0.260 99 Q C -0.142 175.960 176.000 0.170 0.000 0.828 99 Q CA 0.781 56.625 55.803 0.068 0.000 0.987 99 Q CB 2.469 31.210 28.738 0.005 0.000 1.216 99 Q HN -0.225 8.115 8.270 0.117 0.000 0.558 100 c N -0.253 118.460 118.600 0.188 0.000 2.422 100 c HA 0.389 5.124 4.570 0.275 0.000 0.364 100 c C -1.071 173.270 174.090 0.419 0.000 1.251 100 c CA 0.809 57.284 56.329 0.242 0.000 2.441 100 c CB 1.215 43.700 42.510 -0.042 0.000 2.393 100 c HN -0.350 7.966 8.230 0.143 0.000 0.606 101 V N -0.413 119.744 119.914 0.406 0.000 2.604 101 V HA 0.812 5.272 4.120 0.263 -0.183 0.305 101 V C -1.747 174.564 176.094 0.362 0.000 1.043 101 V CA -1.238 61.214 62.300 0.253 0.000 0.888 101 V CB 2.603 34.340 31.823 -0.142 0.000 0.995 101 V HN -0.085 8.315 8.190 0.350 0.000 0.429 102 Y N 3.148 123.500 120.300 0.088 0.000 2.442 102 Y HA 0.377 4.961 4.550 -0.024 -0.048 0.344 102 Y C -2.439 173.335 175.900 -0.210 0.000 0.976 102 Y CA -2.920 55.094 58.100 -0.144 0.000 1.040 102 Y CB 2.687 40.745 38.460 -0.670 0.000 1.228 102 Y HN 0.407 8.579 8.280 -0.181 0.000 0.451 103 F N 4.505 124.226 119.950 -0.381 0.000 2.571 103 F HA -0.130 4.265 4.527 -0.220 0.000 0.384 103 F C -1.597 174.111 175.800 -0.153 0.000 1.058 103 F CA 0.369 58.136 58.000 -0.388 0.000 1.200 103 F CB 1.131 39.659 39.000 -0.786 0.000 1.077 103 F HN 0.220 8.370 8.300 -0.250 0.000 0.558 104 D N 8.967 129.290 120.400 -0.127 0.000 2.479 104 D HA 0.105 4.974 4.640 0.380 0.000 0.218 104 D C 0.449 176.913 176.300 0.275 0.000 1.131 104 D CA -0.668 53.402 54.000 0.117 0.000 0.916 104 D CB 0.898 41.642 40.800 -0.093 0.000 1.022 104 D HN -0.133 7.774 8.370 -0.571 0.121 0.515 105 G N 2.216 111.308 108.800 0.486 0.000 2.402 105 G HA2 -0.206 4.147 3.960 0.655 0.000 0.216 105 G HA3 -0.206 4.285 3.960 0.334 -0.330 0.216 105 G C 1.084 176.119 174.900 0.226 0.000 1.162 105 G CA 1.481 46.837 45.100 0.426 0.000 0.777 105 G HN -0.052 8.524 8.290 0.477 0.000 0.539 106 R N -1.113 119.486 120.500 0.166 0.000 2.103 106 R HA -0.336 4.057 4.340 0.088 0.000 0.242 106 R C 0.165 176.514 176.300 0.082 0.000 1.142 106 R CA 1.778 57.940 56.100 0.103 0.000 0.960 106 R CB -0.283 30.069 30.300 0.087 0.000 0.858 106 R HN -0.137 8.245 8.270 0.186 0.000 0.439 107 S N -0.375 115.370 115.700 0.075 0.000 2.946 107 S HA -0.188 4.300 4.470 0.030 0.000 0.349 107 S C 1.430 176.050 174.600 0.033 0.000 1.189 107 S CA 0.602 58.822 58.200 0.032 0.000 1.285 107 S CB 0.054 63.244 63.200 -0.017 0.000 1.010 107 S HN -0.453 8.181 8.310 0.094 -0.268 0.538 108 G N 5.715 114.533 108.800 0.030 0.000 2.547 108 G HA2 -0.265 3.718 3.960 0.037 0.000 0.221 108 G HA3 -0.265 3.709 3.960 0.023 0.000 0.221 108 G C -0.279 174.633 174.900 0.020 0.000 1.140 108 G CA 1.058 46.175 45.100 0.028 0.000 0.760 108 G HN 0.001 8.308 8.290 0.029 0.000 0.583 109 D N 2.330 122.733 120.400 0.005 0.000 2.352 109 D HA 0.098 4.738 4.640 0.001 0.000 0.245 109 D C 0.840 177.122 176.300 -0.031 0.000 1.224 109 D CA 0.045 54.040 54.000 -0.008 0.000 0.879 109 D CB 0.022 40.815 40.800 -0.012 0.000 1.057 109 D HN -0.304 8.056 8.370 0.003 0.012 0.491 110 K N 4.883 125.274 120.400 -0.016 0.000 2.280 110 K HA -0.365 3.926 4.320 -0.048 0.000 0.202 110 K C 1.156 177.691 176.600 -0.108 0.000 1.047 110 K CA 2.312 58.574 56.287 -0.042 0.000 0.942 110 K CB -0.257 32.252 32.500 0.015 0.000 0.739 110 K HN 0.229 8.482 8.250 0.005 0.000 0.457 111 S N -4.265 111.410 115.700 -0.043 0.000 2.558 111 S HA -0.027 4.508 4.470 0.109 0.000 0.217 111 S C -0.167 174.389 174.600 -0.074 0.000 0.975 111 S CA 1.344 59.539 58.200 -0.009 0.000 0.912 111 S CB -0.202 62.995 63.200 -0.005 0.000 0.776 111 S HN -0.128 8.118 8.310 -0.026 0.049 0.526 112 K N 0.779 121.120 120.400 -0.099 0.000 2.934 112 K HA 0.350 4.779 4.320 -0.058 -0.144 0.210 112 K C -0.332 176.183 176.600 -0.142 0.000 1.122 112 K CA -1.178 55.060 56.287 -0.082 0.000 1.033 112 K CB 0.480 32.960 32.500 -0.033 0.000 0.779 112 K HN -0.163 7.825 8.250 -0.098 0.203 0.459 113 V N -4.682 115.054 119.914 -0.297 0.000 2.649 113 V HA 0.007 3.935 4.120 -0.319 0.000 0.248 113 V C 0.495 176.363 176.094 -0.376 0.000 1.054 113 V CA 0.137 62.153 62.300 -0.474 0.000 1.073 113 V CB 0.713 31.865 31.823 -1.118 0.000 0.699 113 V HN -0.819 7.101 8.190 -0.351 0.060 0.463 114 W N 1.541 122.538 121.300 -0.506 0.000 2.322 114 W HA -0.063 4.268 4.660 -0.547 0.000 0.328 114 W C -0.811 175.535 176.519 -0.288 0.000 1.395 114 W CA 1.421 58.495 57.345 -0.452 0.000 1.267 114 W CB -0.827 28.327 29.460 -0.509 0.000 1.259 114 W HN -0.759 7.306 8.180 -0.191 0.000 0.560 115 T N 5.668 120.099 114.554 -0.205 0.000 3.105 115 T HA 0.344 4.710 4.350 0.026 0.000 0.321 115 T C -2.028 172.603 174.700 -0.115 0.000 1.135 115 T CA -0.081 61.909 62.100 -0.183 0.000 1.053 115 T CB 3.308 71.936 68.868 -0.401 0.000 1.133 115 T HN -0.075 7.945 8.240 -0.367 0.000 0.463 116 T N 3.191 117.805 114.554 0.101 0.000 2.856 116 T HA 0.600 5.303 4.350 0.267 -0.194 0.292 116 T C -0.607 174.239 174.700 0.242 0.000 0.980 116 T CA -1.088 61.144 62.100 0.219 0.000 1.091 116 T CB 1.028 70.053 68.868 0.260 0.000 0.936 116 T HN 0.061 8.554 8.240 0.120 -0.181 0.503 117 D N 3.499 124.113 120.400 0.358 0.000 2.626 117 D HA 0.409 5.210 4.640 0.268 0.000 0.278 117 D C -1.692 174.820 176.300 0.353 0.000 1.211 117 D CA -0.238 53.986 54.000 0.373 0.000 0.903 117 D CB 5.015 46.113 40.800 0.497 0.000 1.408 117 D HN 0.702 9.215 8.370 0.419 0.109 0.454 118 T N -0.172 114.546 114.554 0.272 0.000 2.940 118 T HA -0.046 4.576 4.350 0.129 -0.195 0.309 118 T C 0.656 175.469 174.700 0.189 0.000 1.056 118 T CA 0.980 63.190 62.100 0.183 0.000 1.137 118 T CB 0.755 69.701 68.868 0.130 0.000 0.976 118 T HN 0.260 8.648 8.240 0.246 0.000 0.547 119 c N 6.593 125.203 118.600 0.016 0.000 2.377 119 c HA 0.064 4.399 4.570 -0.391 0.000 0.341 119 c C -0.114 173.905 174.090 -0.118 0.000 1.304 119 c CA -1.229 54.990 56.329 -0.183 0.000 1.690 119 c CB -2.802 39.568 42.510 -0.233 0.000 1.808 119 c HN 0.964 9.200 8.230 0.011 0.000 0.592 120 A N -1.590 121.244 122.820 0.023 0.000 2.074 120 A HA 0.249 4.560 4.320 -0.014 0.000 0.200 120 A C -0.051 177.598 177.584 0.108 0.000 1.335 120 A CA 0.171 52.228 52.037 0.034 0.000 0.922 120 A CB 1.403 20.421 19.000 0.030 0.000 0.972 120 A HN -0.624 7.454 8.150 0.094 0.129 0.475 121 T N 4.115 118.789 114.554 0.199 0.000 2.829 121 T HA 0.032 4.457 4.350 0.126 0.000 0.293 121 T C -1.734 173.137 174.700 0.286 0.000 0.970 121 T CA -0.278 61.946 62.100 0.207 0.000 1.168 121 T CB -0.194 68.785 68.868 0.186 0.000 0.911 121 T HN -0.687 7.688 8.240 0.225 0.000 0.535 122 P HA 0.035 4.678 4.420 0.235 -0.082 0.269 122 P C -1.725 175.667 177.300 0.153 0.000 1.252 122 P CA -0.302 62.907 63.100 0.181 0.000 0.780 122 P CB 0.228 31.986 31.700 0.098 0.000 0.829 123 R N 2.599 123.264 120.500 0.274 0.000 2.774 123 R HA 0.483 4.806 4.340 -0.029 0.000 0.272 123 R C -2.358 174.088 176.300 0.242 0.000 1.000 123 R CA -3.390 52.727 56.100 0.029 0.000 0.906 123 R CB 3.721 33.694 30.300 -0.545 0.000 1.227 123 R HN -0.595 7.897 8.270 0.536 0.099 0.468 124 P HA 0.189 4.772 4.420 0.272 0.000 0.272 124 P C -1.345 176.261 177.300 0.509 0.000 1.240 124 P CA -0.488 62.760 63.100 0.246 0.000 0.791 124 P CB 0.640 32.362 31.700 0.036 0.000 0.978 125 F N -6.780 113.291 119.950 0.202 0.000 2.824 125 F HA 0.480 5.327 4.527 0.534 0.000 0.330 125 F C -2.171 173.732 175.800 0.173 0.000 1.175 125 F CA -2.415 55.782 58.000 0.330 0.000 0.974 125 F CB 2.695 41.906 39.000 0.351 0.000 1.430 125 F HN -0.563 7.540 8.300 -0.328 0.000 0.507 126 I N -1.943 118.840 120.570 0.355 0.000 2.500 126 I HA 0.371 4.653 4.170 -0.036 -0.134 0.286 126 I C -1.057 175.252 176.117 0.320 0.000 1.063 126 I CA -1.411 59.980 61.300 0.152 0.000 1.062 126 I CB 3.213 41.245 38.000 0.052 0.000 1.223 126 I HN 0.143 8.726 8.210 0.622 0.000 0.435 127 c N 7.268 126.042 118.600 0.289 0.000 2.466 127 c HA 0.209 5.151 4.570 0.385 -0.141 0.379 127 c C -1.359 172.938 174.090 0.346 0.000 1.251 127 c CA -0.819 55.726 56.329 0.360 0.000 2.263 127 c CB 0.085 42.831 42.510 0.393 0.000 2.511 127 c HN 0.966 9.297 8.230 0.169 0.000 0.573 128 Q N 1.938 121.800 119.800 0.104 0.000 2.389 128 Q HA 0.398 4.688 4.340 -0.084 0.000 0.277 128 Q C -2.450 173.045 176.000 -0.842 0.000 1.082 128 Q CA -1.356 54.330 55.803 -0.196 0.000 0.810 128 Q CB 4.355 33.095 28.738 0.005 0.000 1.374 128 Q HN 0.937 9.184 8.270 0.025 0.038 0.422 129 K N 3.780 123.561 120.400 -1.031 0.000 2.118 129 K HA 0.230 3.960 4.320 -0.983 0.000 0.254 129 K C -0.756 175.520 176.600 -0.540 0.000 0.961 129 K CA -1.007 54.713 56.287 -0.946 0.000 0.876 129 K CB 1.436 33.319 32.500 -1.029 0.000 1.077 129 K HN 0.179 7.816 8.250 -1.022 0.000 0.440 130 H N -0.397 118.547 119.070 -0.211 0.000 3.058 130 H HA -0.167 4.560 4.556 0.284 0.000 0.347 130 H C 1.310 176.667 175.328 0.049 0.000 1.087 130 H CA 1.581 57.682 56.048 0.087 0.000 1.375 130 H CB 0.314 30.161 29.762 0.142 0.000 1.312 130 H HN 0.066 8.092 8.280 -0.423 0.000 0.607 131 R N 1.548 122.182 120.500 0.223 0.000 3.192 131 R HA 0.033 4.409 4.340 0.060 0.000 0.264 131 R C -1.546 174.837 176.300 0.139 0.000 1.464 131 R CA -0.352 55.820 56.100 0.120 0.000 1.309 131 R CB -0.648 29.701 30.300 0.082 0.000 1.283 131 R HN 0.412 8.852 8.270 0.283 0.000 0.584 132 Y N 0.309 120.649 120.300 0.067 0.000 2.304 132 Y HA -0.095 4.475 4.550 0.034 0.000 0.328 132 Y C -1.539 174.372 175.900 0.019 0.000 1.123 132 Y CA 0.865 58.988 58.100 0.038 0.000 1.218 132 Y CB 0.727 39.202 38.460 0.026 0.000 1.207 132 Y HN -0.448 7.908 8.280 0.321 0.116 0.495 133 D N 3.826 123.941 120.400 -0.476 0.000 2.579 133 D HA 0.174 4.766 4.640 -0.080 0.000 0.257 133 D C -1.447 174.626 176.300 -0.378 0.000 1.176 133 D CA -0.951 52.889 54.000 -0.267 0.000 0.914 133 D CB 2.338 43.042 40.800 -0.159 0.000 1.431 133 D HN -0.201 7.625 8.370 -0.907 0.000 0.454 134 S N -0.517 115.098 115.700 -0.141 0.000 2.565 134 S HA 0.131 4.535 4.470 -0.110 0.000 0.290 134 S C -0.702 173.859 174.600 -0.066 0.000 1.150 134 S CA -0.120 58.033 58.200 -0.079 0.000 1.058 134 S CB 0.686 63.892 63.200 0.010 0.000 1.032 134 S HN 0.085 8.349 8.310 -0.077 0.000 0.510 135 D N 3.307 123.686 120.400 -0.034 0.000 2.954 135 D HA 0.004 4.625 4.640 -0.031 0.000 0.266 135 D C -0.930 175.383 176.300 0.021 0.000 1.277 135 D CA 0.637 54.629 54.000 -0.012 0.000 1.130 135 D CB 0.674 41.469 40.800 -0.008 0.000 1.440 135 D HN 0.194 8.556 8.370 -0.013 0.000 0.427 136 H N 0.621 119.680 119.070 -0.019 0.000 2.533 136 H HA 0.162 4.714 4.556 -0.007 0.000 0.343 136 H C -0.716 174.615 175.328 0.005 0.000 1.160 136 H CA -0.033 56.012 56.048 -0.006 0.000 1.218 136 H CB 1.410 31.170 29.762 -0.003 0.000 1.566 136 H HN -0.196 8.167 8.280 0.138 0.000 0.522 137 K N 3.854 124.304 120.400 0.083 0.000 2.562 137 K HA 0.321 4.713 4.320 0.119 0.000 0.206 137 K C -1.440 175.282 176.600 0.202 0.000 1.033 137 K CA -3.499 52.855 56.287 0.111 0.000 1.029 137 K CB 0.191 32.694 32.500 0.005 0.000 1.393 137 K HN 0.231 8.308 8.250 -0.288 0.000 0.539 138 P HA 0.038 4.572 4.420 0.190 0.000 0.216 138 P C -0.736 176.616 177.300 0.085 0.000 1.153 138 P CA 0.581 63.773 63.100 0.153 0.000 0.844 138 P CB 0.714 32.457 31.700 0.072 0.000 0.787 139 N N -5.136 113.605 118.700 0.068 0.000 2.927 139 N HA 0.031 4.796 4.740 0.042 0.000 0.248 139 N C -1.131 174.403 175.510 0.040 0.000 1.443 139 N CA -0.611 52.466 53.050 0.045 0.000 0.870 139 N CB 1.949 40.456 38.487 0.034 0.000 1.444 139 N HN -0.700 7.727 8.380 0.077 0.000 0.519 140 T N 0.434 115.006 114.554 0.030 0.000 2.851 140 T HA -0.100 4.267 4.350 0.029 0.000 0.262 140 T C 0.704 175.418 174.700 0.024 0.000 1.043 140 T CA 1.402 63.517 62.100 0.026 0.000 1.140 140 T CB 0.406 69.285 68.868 0.019 0.000 0.872 140 T HN 0.160 8.416 8.240 0.026 0.000 0.446 141 I N -1.517 119.065 120.570 0.020 0.000 6.170 141 I HA -0.439 3.739 4.170 0.013 0.000 0.126 141 I C -1.100 175.025 176.117 0.013 0.000 1.661 141 I CA 0.549 61.858 61.300 0.016 0.000 2.441 141 I CB -1.508 36.502 38.000 0.018 0.000 3.131 141 I HN -0.769 7.646 8.210 0.020 -0.194 0.276 142 G N -0.817 107.991 108.800 0.013 0.000 2.462 142 G HA2 0.055 4.022 3.960 0.011 0.000 0.319 142 G HA3 0.055 4.023 3.960 0.012 0.000 0.319 142 G C -1.500 173.405 174.900 0.008 0.000 1.171 142 G CA -0.572 44.535 45.100 0.011 0.000 0.920 142 G HN -0.334 7.946 8.290 0.014 0.019 0.499 143 D N -1.177 119.227 120.400 0.007 0.000 2.970 143 D HA -0.005 4.639 4.640 0.005 0.000 0.230 143 D C -0.197 176.106 176.300 0.005 0.000 1.276 143 D CA -0.341 53.662 54.000 0.005 0.000 0.910 143 D CB 1.853 42.656 40.800 0.004 0.000 1.590 143 D HN -0.112 8.263 8.370 0.007 0.000 0.551 144 A N 4.332 127.155 122.820 0.005 0.000 2.581 144 A HA -0.206 4.117 4.320 0.005 0.000 0.257 144 A C -0.479 177.108 177.584 0.004 0.000 1.022 144 A CA 0.977 53.017 52.037 0.005 0.000 0.812 144 A CB 0.229 19.232 19.000 0.004 0.000 0.918 144 A HN 0.098 8.250 8.150 0.005 0.000 0.516 145 S N 1.859 117.561 115.700 0.005 0.000 2.608 145 S HA 0.125 4.597 4.470 0.003 0.000 0.291 145 S C -0.022 174.581 174.600 0.004 0.000 1.146 145 S CA -0.631 57.571 58.200 0.004 0.000 1.043 145 S CB 1.250 64.454 63.200 0.006 0.000 1.037 145 S HN -0.205 8.108 8.310 0.006 0.000 0.520 146 G N 1.099 109.901 108.800 0.003 0.000 2.600 146 G HA2 0.409 4.371 3.960 0.003 0.000 0.303 146 G HA3 0.409 4.370 3.960 0.002 0.000 0.303 146 G C -2.439 172.462 174.900 0.002 0.000 1.253 146 G CA -1.550 43.551 45.100 0.003 0.000 0.974 146 G HN 0.133 8.425 8.290 0.003 0.000 0.483 147 P HA 0.157 4.578 4.420 0.002 0.000 0.272 147 P C -1.180 176.120 177.300 0.000 0.000 1.230 147 P CA -0.588 62.513 63.100 0.001 0.000 0.788 147 P CB 1.201 32.902 31.700 0.001 0.000 0.949 148 S N 0.371 116.071 115.700 -0.001 0.000 2.537 148 S HA 0.265 4.734 4.470 -0.002 0.000 0.301 148 S C -0.508 174.090 174.600 -0.003 0.000 1.092 148 S CA -0.537 57.662 58.200 -0.003 0.000 1.048 148 S CB 1.147 64.345 63.200 -0.004 0.000 1.053 148 S HN 0.003 8.313 8.310 -0.001 0.000 0.501 149 S N 3.055 118.753 115.700 -0.004 0.000 2.707 149 S HA 0.223 4.691 4.470 -0.003 0.000 0.303 149 S C -0.181 174.416 174.600 -0.005 0.000 1.132 149 S CA -0.041 58.157 58.200 -0.003 0.000 1.046 149 S CB 0.941 64.139 63.200 -0.002 0.000 1.004 149 S HN 0.218 8.526 8.310 -0.004 0.000 0.483 150 G N 0.000 108.797 108.800 -0.005 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 150 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 150 G HN 0.000 8.287 8.290 -0.005 0.000 0.925