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 3dp3_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE R 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 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L C 0.000 176.922 176.870 0.086 0.000 1.165 8 L CA 0.000 54.918 54.840 0.130 0.000 0.813 8 L CB 0.000 42.181 42.059 0.203 0.000 0.961 9 Q N 0.328 120.129 119.800 0.002 0.000 2.631 9 Q HA 0.165 4.506 4.340 0.002 0.000 0.210 9 Q C 0.641 176.600 176.000 -0.069 0.000 1.094 9 Q CA 0.585 56.265 55.803 -0.205 0.000 1.055 9 Q CB 0.478 28.818 28.738 -0.663 0.000 1.261 9 Q HN 0.691 8.961 8.270 0.000 0.000 0.615 10 S N -1.912 113.695 115.700 -0.154 0.000 2.666 10 S HA 0.111 4.582 4.470 0.002 0.000 0.239 10 S C -0.033 174.545 174.600 -0.037 0.000 1.031 10 S CA -0.383 57.831 58.200 0.023 0.000 1.015 10 S CB 0.604 63.809 63.200 0.009 0.000 0.981 10 S HN 0.552 8.862 8.310 0.000 0.000 0.547 11 Q N -0.058 119.518 119.800 -0.373 0.000 2.305 11 Q HA 0.650 4.992 4.340 0.002 0.000 0.271 11 Q C -2.168 173.366 176.000 -0.777 0.000 1.046 11 Q CA -0.757 54.819 55.803 -0.379 0.000 0.798 11 Q CB 1.367 29.922 28.738 -0.305 0.000 1.286 11 Q HN 0.345 8.615 8.270 0.000 0.000 0.435 12 F N 2.355 122.052 119.950 -0.422 0.000 2.565 12 F HA 0.563 5.091 4.527 0.002 0.000 0.313 12 F C -0.757 174.838 175.800 -0.343 0.000 1.091 12 F CA -0.657 57.144 58.000 -0.333 0.000 0.915 12 F CB 1.193 40.081 39.000 -0.185 0.000 1.208 12 F HN 0.419 8.719 8.300 0.000 0.000 0.453 13 F N 1.623 121.847 119.950 0.457 0.000 2.461 13 F HA 0.404 4.932 4.527 0.002 0.000 0.332 13 F C 1.518 177.399 175.800 0.135 0.000 1.073 13 F CA -0.748 57.373 58.000 0.202 0.000 1.017 13 F CB 0.350 39.432 39.000 0.137 0.000 1.301 13 F HN 0.392 8.692 8.300 0.000 0.000 0.492 14 I N 1.381 122.079 120.570 0.213 0.000 2.229 14 I HA -0.313 3.858 4.170 0.002 0.000 0.250 14 I C 2.369 178.548 176.117 0.104 0.000 1.096 14 I CA 1.839 63.200 61.300 0.103 0.000 1.358 14 I CB -0.716 37.324 38.000 0.066 0.000 1.047 14 I HN 0.720 8.930 8.210 0.000 0.000 0.422 15 E N -1.085 119.151 120.200 0.058 0.000 2.110 15 E HA -0.291 4.060 4.350 0.002 0.000 0.193 15 E C 1.963 178.575 176.600 0.019 0.000 0.988 15 E CA 1.982 58.359 56.400 -0.038 0.000 0.804 15 E CB -0.809 28.781 29.700 -0.183 0.000 0.745 15 E HN 0.662 9.022 8.360 0.000 0.000 0.458 16 H N 0.835 120.072 119.070 0.279 0.000 2.372 16 H HA 0.108 4.665 4.556 0.003 0.000 0.301 16 H C 2.193 177.808 175.328 0.479 0.000 1.065 16 H CA 1.326 57.630 56.048 0.427 0.000 1.364 16 H CB -0.017 29.977 29.762 0.387 0.000 1.406 16 H HN 0.078 8.358 8.280 0.000 0.000 0.521 17 I N 0.542 121.354 120.570 0.403 0.000 2.286 17 I HA -0.253 3.918 4.170 0.002 0.000 0.248 17 I C 1.815 178.065 176.117 0.222 0.000 1.115 17 I CA 1.098 62.569 61.300 0.286 0.000 1.392 17 I CB -0.212 37.807 38.000 0.032 0.000 1.065 17 I HN 0.235 8.445 8.210 0.000 0.000 0.418 18 L N -0.057 121.264 121.223 0.163 0.000 2.131 18 L HA -0.228 4.114 4.340 0.002 0.000 0.210 18 L C 2.437 179.357 176.870 0.083 0.000 1.092 18 L CA 1.336 56.238 54.840 0.103 0.000 0.759 18 L CB -0.449 41.656 42.059 0.076 0.000 0.903 18 L HN 0.334 8.564 8.230 0.000 0.000 0.435 19 Q N -0.819 119.067 119.800 0.144 0.000 2.378 19 Q HA -0.065 4.276 4.340 0.002 0.000 0.205 19 Q C 1.723 177.666 176.000 -0.095 0.000 0.954 19 Q CA 0.666 56.504 55.803 0.058 0.000 0.901 19 Q CB 0.462 29.309 28.738 0.181 0.000 0.981 19 Q HN 0.464 8.734 8.270 0.000 0.000 0.483 20 I N -0.537 120.015 120.570 -0.030 0.000 3.136 20 I HA 0.063 4.235 4.170 0.002 0.000 0.262 20 I C 0.832 176.770 176.117 -0.298 0.000 1.132 20 I CA 0.473 61.604 61.300 -0.282 0.000 1.450 20 I CB -0.340 37.514 38.000 -0.243 0.000 1.315 20 I HN 0.073 8.283 8.210 0.000 0.000 0.460 21 L N 3.565 124.762 121.223 -0.043 0.000 2.371 21 L HA 0.168 4.510 4.340 0.002 0.000 0.272 21 L C -1.156 175.732 176.870 0.030 0.000 1.124 21 L CA -1.056 53.803 54.840 0.031 0.000 0.816 21 L CB 0.684 42.834 42.059 0.152 0.000 1.129 21 L HN -0.011 8.219 8.230 0.000 0.000 0.448 22 P HA -0.031 4.389 4.420 0.000 0.000 0.240 22 P C -0.019 177.227 177.300 -0.090 0.000 1.190 22 P CA 0.393 63.432 63.100 -0.101 0.000 0.781 22 P CB 0.119 31.703 31.700 -0.193 0.000 0.931 23 H N 0.606 119.653 119.070 -0.037 0.000 2.815 23 H HA 0.302 4.859 4.556 0.002 0.000 0.350 23 H C 1.129 176.458 175.328 0.001 0.000 1.080 23 H CA 0.531 56.569 56.048 -0.016 0.000 1.433 23 H CB 0.350 30.102 29.762 -0.016 0.000 1.432 23 H HN -0.076 8.204 8.280 0.000 0.000 0.592 24 R N 0.913 121.483 120.500 0.116 0.000 2.987 24 R HA 0.223 4.564 4.340 0.002 0.000 0.248 24 R C -0.867 175.510 176.300 0.129 0.000 1.264 24 R CA -1.290 54.877 56.100 0.111 0.000 1.026 24 R CB 0.777 31.125 30.300 0.080 0.000 1.286 24 R HN 0.630 8.900 8.270 0.000 0.000 0.483 25 Y N 3.670 123.984 120.300 0.024 0.000 2.610 25 Y HA 0.126 4.679 4.550 0.005 0.000 0.332 25 Y C -1.235 174.669 175.900 0.007 0.000 1.201 25 Y CA -0.834 57.276 58.100 0.016 0.000 1.465 25 Y CB 0.569 39.035 38.460 0.010 0.000 1.283 25 Y HN 0.276 8.556 8.280 0.000 0.000 0.563 26 P HA 0.185 4.605 4.420 0.000 0.000 0.228 26 P C -0.633 176.453 177.300 -0.356 0.000 1.873 26 P CA 0.092 62.642 63.100 -0.917 0.000 1.033 26 P CB 0.296 31.301 31.700 -1.158 0.000 1.707 27 M N 0.089 119.605 119.600 -0.139 0.000 2.511 27 M HA 0.195 4.676 4.480 0.002 0.000 0.387 27 M C -0.188 176.143 176.300 0.051 0.000 1.112 27 M CA -0.538 54.745 55.300 -0.029 0.000 0.921 27 M CB 0.652 33.267 32.600 0.024 0.000 1.501 27 M HN 0.030 8.320 8.290 0.000 0.000 0.538 28 L N 2.052 123.299 121.223 0.040 0.000 2.259 28 L HA 0.410 4.751 4.340 0.002 0.000 0.288 28 L C -0.216 176.658 176.870 0.006 0.000 1.051 28 L CA 0.344 55.204 54.840 0.034 0.000 0.824 28 L CB 0.226 42.329 42.059 0.074 0.000 1.206 28 L HN 0.250 8.480 8.230 0.000 0.000 0.429 29 L N 6.189 127.398 121.223 -0.023 0.000 3.062 29 L HA 0.394 4.735 4.340 0.002 0.000 0.255 29 L C -0.713 176.207 176.870 0.083 0.000 1.274 29 L CA -0.278 54.597 54.840 0.058 0.000 1.047 29 L CB 0.269 42.407 42.059 0.131 0.000 1.402 29 L HN 0.343 8.573 8.230 0.000 0.000 0.550 30 V N -1.409 118.504 119.914 -0.002 0.000 2.525 30 V HA 0.286 4.408 4.120 0.002 0.000 0.299 30 V C -0.164 175.867 176.094 -0.105 0.000 1.034 30 V CA -0.528 61.766 62.300 -0.010 0.000 0.863 30 V CB 2.285 34.038 31.823 -0.117 0.000 0.999 30 V HN 0.080 8.270 8.190 0.000 0.000 0.423 31 D N 2.447 122.727 120.400 -0.200 0.000 2.323 31 D HA 0.159 4.800 4.640 0.002 0.000 0.218 31 D C 0.819 176.916 176.300 -0.338 0.000 0.973 31 D CA 0.646 54.497 54.000 -0.247 0.000 0.890 31 D CB 0.931 41.569 40.800 -0.270 0.000 1.011 31 D HN 0.483 8.853 8.370 0.000 0.000 0.499 32 R N 0.097 120.259 120.500 -0.562 0.000 2.680 32 R HA 0.352 4.693 4.340 0.002 0.000 0.269 32 R C -1.807 174.230 176.300 -0.439 0.000 1.026 32 R CA -0.573 55.216 56.100 -0.519 0.000 0.889 32 R CB 1.680 31.617 30.300 -0.604 0.000 1.241 32 R HN -0.235 8.035 8.270 0.000 0.000 0.463 33 I N 3.322 123.682 120.570 -0.350 0.000 2.378 33 I HA 0.212 4.384 4.170 0.002 0.000 0.291 33 I C 1.298 177.331 176.117 -0.141 0.000 0.992 33 I CA -0.396 60.767 61.300 -0.230 0.000 1.154 33 I CB 1.365 39.231 38.000 -0.223 0.000 1.315 33 I HN 0.920 9.130 8.210 0.000 0.000 0.448 34 T N 1.475 115.995 114.554 -0.057 0.000 3.034 34 T HA 0.285 4.637 4.350 0.002 0.000 0.248 34 T C 0.532 175.223 174.700 -0.015 0.000 1.040 34 T CA 0.106 62.184 62.100 -0.037 0.000 1.107 34 T CB 0.522 69.397 68.868 0.011 0.000 0.932 34 T HN 0.536 8.776 8.240 0.000 0.000 0.474 35 E N 0.334 120.538 120.200 0.006 0.000 2.275 35 E HA 0.634 4.985 4.350 0.002 0.000 0.270 35 E C -2.162 174.480 176.600 0.071 0.000 0.882 35 E CA -0.799 55.621 56.400 0.034 0.000 0.758 35 E CB 2.645 32.359 29.700 0.024 0.000 1.195 35 E HN 0.137 8.497 8.360 0.000 0.000 0.419 36 L N 2.556 123.846 121.223 0.112 0.000 2.482 36 L HA 0.297 4.638 4.340 0.002 0.000 0.269 36 L C -1.547 175.394 176.870 0.119 0.000 0.967 36 L CA -0.056 54.871 54.840 0.145 0.000 0.851 36 L CB 1.815 44.036 42.059 0.271 0.000 1.242 36 L HN 0.491 8.721 8.230 0.000 0.000 0.404 37 Q N 3.935 123.790 119.800 0.092 0.000 2.401 37 Q HA 0.669 5.010 4.340 0.002 0.000 0.260 37 Q C -0.374 175.669 176.000 0.070 0.000 1.034 37 Q CA -0.732 55.117 55.803 0.077 0.000 0.737 37 Q CB 1.784 30.562 28.738 0.067 0.000 1.227 37 Q HN 0.890 9.160 8.270 0.000 0.000 0.488 38 A N 3.490 126.348 122.820 0.063 0.000 2.591 38 A HA -0.112 4.209 4.320 0.002 0.000 0.244 38 A C 0.455 178.072 177.584 0.054 0.000 1.031 38 A CA 1.095 53.158 52.037 0.044 0.000 0.767 38 A CB -0.395 18.623 19.000 0.030 0.000 0.942 38 A HN 1.127 9.277 8.150 0.000 0.000 0.514 39 N N 0.404 119.151 118.700 0.079 0.000 2.815 39 N HA -0.278 4.463 4.740 0.002 0.000 0.247 39 N C 0.814 176.384 175.510 0.099 0.000 1.030 39 N CA 1.976 55.074 53.050 0.081 0.000 0.881 39 N CB -0.785 37.683 38.487 -0.032 0.000 1.134 39 N HN 0.862 9.242 8.380 0.000 0.000 0.582 40 Q N -0.726 119.136 119.800 0.103 0.000 2.631 40 Q HA 0.216 4.558 4.340 0.002 0.000 0.220 40 Q C 0.016 176.077 176.000 0.102 0.000 0.819 40 Q CA 0.577 56.438 55.803 0.096 0.000 0.914 40 Q CB 0.690 29.472 28.738 0.074 0.000 1.248 40 Q HN 0.450 8.720 8.270 0.000 0.000 0.629 41 K N -0.427 120.028 120.400 0.092 0.000 2.615 41 K HA 0.660 4.982 4.320 0.002 0.000 0.291 41 K C -1.607 175.039 176.600 0.077 0.000 1.017 41 K CA -0.758 55.583 56.287 0.090 0.000 0.882 41 K CB 1.862 34.416 32.500 0.090 0.000 1.522 41 K HN 0.073 8.323 8.250 0.000 0.000 0.412 42 I N 0.928 121.539 120.570 0.068 0.000 2.775 42 I HA 0.422 4.594 4.170 0.002 0.000 0.295 42 I C -1.856 174.266 176.117 0.008 0.000 1.287 42 I CA -1.029 60.298 61.300 0.045 0.000 1.029 42 I CB 2.387 40.412 38.000 0.041 0.000 1.282 42 I HN 0.495 8.705 8.210 0.000 0.000 0.426 43 V N 6.585 126.478 119.914 -0.035 0.000 2.531 43 V HA 0.946 5.068 4.120 0.002 0.000 0.301 43 V C -0.133 175.915 176.094 -0.077 0.000 1.034 43 V CA -0.159 62.051 62.300 -0.148 0.000 0.865 43 V CB 1.174 32.877 31.823 -0.201 0.000 0.995 43 V HN 0.877 9.067 8.190 0.000 0.000 0.424 44 A N 4.480 127.282 122.820 -0.029 0.000 2.567 44 A HA 1.075 5.396 4.320 0.002 0.000 0.289 44 A C -1.600 176.073 177.584 0.148 0.000 1.177 44 A CA -0.592 51.470 52.037 0.041 0.000 0.694 44 A CB 2.221 21.217 19.000 -0.007 0.000 1.292 44 A HN 1.585 9.735 8.150 0.000 0.000 0.425 45 Y N -1.471 118.794 120.300 -0.059 0.000 2.656 45 Y HA 0.780 5.332 4.550 0.002 0.000 0.334 45 Y C -1.116 174.712 175.900 -0.120 0.000 1.179 45 Y CA -0.973 56.995 58.100 -0.220 0.000 1.050 45 Y CB 1.303 39.626 38.460 -0.228 0.000 1.308 45 Y HN 0.744 9.024 8.280 0.000 0.000 0.456 46 K N 2.544 122.884 120.400 -0.100 0.000 2.471 46 K HA 0.418 4.740 4.320 0.002 0.000 0.252 46 K C -1.538 175.055 176.600 -0.012 0.000 0.938 46 K CA -0.765 55.477 56.287 -0.074 0.000 0.796 46 K CB 1.243 33.746 32.500 0.004 0.000 1.161 46 K HN 0.861 9.111 8.250 0.000 0.000 0.425 47 N N 3.481 122.207 118.700 0.043 0.000 2.530 47 N HA 0.195 4.936 4.740 0.002 0.000 0.273 47 N C -0.453 175.032 175.510 -0.043 0.000 1.173 47 N CA -0.077 53.004 53.050 0.053 0.000 0.967 47 N CB 0.562 39.110 38.487 0.102 0.000 1.109 47 N HN 0.449 8.829 8.380 0.000 0.000 0.453 48 I N 1.060 121.593 120.570 -0.062 0.000 2.339 48 I HA 0.266 4.438 4.170 0.002 0.000 0.290 48 I C 0.828 176.985 176.117 0.067 0.000 0.994 48 I CA -0.321 60.946 61.300 -0.055 0.000 1.191 48 I CB 0.747 38.676 38.000 -0.118 0.000 1.343 48 I HN 0.289 8.499 8.210 0.000 0.000 0.458 49 T N 4.405 119.059 114.554 0.167 0.000 2.906 49 T HA 0.366 4.718 4.350 0.002 0.000 0.295 49 T C 0.572 175.422 174.700 0.249 0.000 1.061 49 T CA -0.411 61.792 62.100 0.172 0.000 1.000 49 T CB 1.062 70.019 68.868 0.148 0.000 1.103 49 T HN 0.361 8.601 8.240 0.000 0.000 0.486 50 F N 3.308 123.272 119.950 0.024 0.000 2.293 50 F HA 0.155 4.682 4.527 0.000 0.000 0.300 50 F C 1.805 177.723 175.800 0.197 0.000 1.086 50 F CA 1.248 59.237 58.000 -0.018 0.000 1.375 50 F CB -0.034 38.921 39.000 -0.075 0.000 1.045 50 F HN 0.675 8.975 8.300 0.000 0.000 0.516 51 N N 1.313 120.137 118.700 0.208 0.000 2.581 51 N HA -0.065 4.676 4.740 0.002 0.000 0.230 51 N C -0.851 174.729 175.510 0.117 0.000 1.310 51 N CA 0.120 53.256 53.050 0.144 0.000 0.886 51 N CB -0.321 38.262 38.487 0.159 0.000 1.205 51 N HN 0.475 8.855 8.380 0.000 0.000 0.488 52 E N -0.188 120.084 120.200 0.120 0.000 2.210 52 E HA 0.018 4.370 4.350 0.002 0.000 0.266 52 E C -0.164 176.416 176.600 -0.033 0.000 0.883 52 E CA -0.624 55.824 56.400 0.079 0.000 0.761 52 E CB 1.770 31.511 29.700 0.068 0.000 1.156 52 E HN 0.104 8.464 8.360 0.000 0.000 0.412 53 D N 2.070 122.452 120.400 -0.029 0.000 2.158 53 D HA -0.181 4.460 4.640 0.002 0.000 0.197 53 D C 1.590 177.795 176.300 -0.159 0.000 0.995 53 D CA 1.285 55.249 54.000 -0.060 0.000 0.846 53 D CB 0.235 41.030 40.800 -0.009 0.000 0.941 53 D HN 0.296 8.666 8.370 0.000 0.000 0.456 54 V N 0.046 119.787 119.914 -0.289 0.000 2.277 54 V HA -0.315 3.807 4.120 0.002 0.000 0.253 54 V C 2.300 178.164 176.094 -0.384 0.000 1.067 54 V CA 1.893 63.940 62.300 -0.422 0.000 1.047 54 V CB -1.066 30.356 31.823 -0.669 0.000 0.649 54 V HN 0.236 8.426 8.190 0.000 0.000 0.447 55 F N 0.498 120.359 119.950 -0.150 0.000 2.333 55 F HA -0.106 4.422 4.527 0.001 0.000 0.300 55 F C 2.423 178.139 175.800 -0.139 0.000 1.083 55 F CA 1.043 58.944 58.000 -0.164 0.000 1.395 55 F CB -0.543 38.269 39.000 -0.313 0.000 1.056 55 F HN 0.200 8.500 8.300 0.000 0.000 0.529 56 N N 0.255 118.957 118.700 0.002 0.000 2.205 56 N HA -0.112 4.629 4.740 0.002 0.000 0.186 56 N C 1.974 177.508 175.510 0.039 0.000 1.015 56 N CA 1.466 54.531 53.050 0.025 0.000 0.862 56 N CB -0.427 38.062 38.487 0.004 0.000 0.986 56 N HN 0.358 8.738 8.380 0.000 0.000 0.429 57 G N -2.198 106.598 108.800 -0.007 0.000 3.228 57 G HA2 -0.021 3.940 3.960 0.002 0.000 0.245 57 G HA3 -0.021 3.940 3.960 0.002 0.000 0.245 57 G C 0.048 174.881 174.900 -0.112 0.000 1.051 57 G CA -0.081 45.009 45.100 -0.017 0.000 0.809 57 G HN 0.290 8.580 8.290 0.000 0.000 0.531 58 H N -0.260 118.623 119.070 -0.312 0.000 2.490 58 H HA 0.448 5.005 4.556 0.002 0.000 0.230 58 H C -1.471 173.646 175.328 -0.352 0.000 1.417 58 H CA -0.408 55.136 56.048 -0.840 0.000 1.449 58 H CB -0.060 29.249 29.762 -0.754 0.000 1.649 58 H HN 0.044 8.324 8.280 0.000 0.000 0.519 59 F N 1.055 121.075 119.950 0.117 0.000 2.640 59 F HA 0.429 4.958 4.527 0.003 0.000 0.324 59 F C -2.029 173.826 175.800 0.091 0.000 1.077 59 F CA -2.606 55.411 58.000 0.028 0.000 0.965 59 F CB 0.936 39.887 39.000 -0.081 0.000 1.351 59 F HN 0.222 8.522 8.300 0.000 0.000 0.487 60 P HA 0.060 4.480 4.420 0.000 0.000 0.261 60 P C -0.252 177.151 177.300 0.171 0.000 1.183 60 P CA 0.703 63.918 63.100 0.191 0.000 0.761 60 P CB 0.199 31.985 31.700 0.143 0.000 0.785 61 N N -0.069 118.731 118.700 0.166 0.000 2.815 61 N HA -0.240 4.502 4.740 0.002 0.000 0.247 61 N C 0.056 175.638 175.510 0.120 0.000 1.030 61 N CA 1.335 54.459 53.050 0.122 0.000 0.881 61 N CB -1.148 37.382 38.487 0.073 0.000 1.134 61 N HN 0.446 8.826 8.380 0.000 0.000 0.582 62 K N 0.420 120.926 120.400 0.177 0.000 2.896 62 K HA 0.243 4.564 4.320 0.002 0.000 0.228 62 K C -2.877 173.871 176.600 0.246 0.000 1.151 62 K CA -1.166 55.224 56.287 0.172 0.000 1.035 62 K CB 1.260 33.841 32.500 0.135 0.000 1.263 62 K HN -0.145 8.105 8.250 0.000 0.000 0.574 63 P HA 0.186 4.606 4.420 0.000 0.000 0.276 63 P C -0.654 176.775 177.300 0.215 0.000 1.264 63 P CA 0.022 63.207 63.100 0.142 0.000 0.769 63 P CB 0.571 32.107 31.700 -0.273 0.000 0.840 64 I N 4.311 125.193 120.570 0.520 0.000 2.478 64 I HA 0.242 4.413 4.170 0.002 0.000 0.287 64 I C 0.087 176.605 176.117 0.669 0.000 1.042 64 I CA -1.121 60.492 61.300 0.522 0.000 1.067 64 I CB 1.653 39.911 38.000 0.430 0.000 1.233 64 I HN 0.161 8.371 8.210 0.000 0.000 0.431 65 F N 8.737 128.951 119.950 0.440 0.000 2.541 65 F HA 0.269 4.797 4.527 0.001 0.000 0.378 65 F C -1.905 173.852 175.800 -0.070 0.000 1.068 65 F CA -1.901 56.185 58.000 0.143 0.000 1.199 65 F CB 0.374 39.475 39.000 0.168 0.000 1.091 65 F HN 0.242 8.542 8.300 0.000 0.000 0.555 66 P HA 0.008 4.428 4.420 0.000 0.000 0.260 66 P C 0.736 177.703 177.300 -0.555 0.000 1.185 66 P CA 0.651 63.251 63.100 -0.833 0.000 0.763 66 P CB 0.674 31.728 31.700 -1.077 0.000 0.776 67 G N 3.220 111.711 108.800 -0.515 0.000 2.469 67 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 67 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 67 G C 1.387 176.161 174.900 -0.211 0.000 1.150 67 G CA 1.164 45.833 45.100 -0.717 0.000 0.763 67 G HN 0.494 8.784 8.290 0.000 0.000 0.561 68 V N -0.885 118.905 119.914 -0.207 0.000 2.594 68 V HA -0.013 4.109 4.120 0.002 0.000 0.253 68 V C 2.613 178.659 176.094 -0.080 0.000 1.069 68 V CA 1.558 63.830 62.300 -0.046 0.000 1.082 68 V CB -0.483 31.271 31.823 -0.115 0.000 0.680 68 V HN 0.342 8.532 8.190 0.000 0.000 0.469 69 L N -0.666 120.410 121.223 -0.245 0.000 2.313 69 L HA 0.079 4.420 4.340 0.002 0.000 0.214 69 L C 2.548 179.457 176.870 0.066 0.000 1.119 69 L CA 1.181 55.879 54.840 -0.237 0.000 0.809 69 L CB -0.353 41.297 42.059 -0.682 0.000 0.933 69 L HN 0.280 8.510 8.230 0.000 0.000 0.449 70 I N -0.875 119.803 120.570 0.180 0.000 2.315 70 I HA -0.224 3.947 4.170 0.002 0.000 0.248 70 I C 2.369 178.695 176.117 0.349 0.000 1.117 70 I CA 0.863 62.432 61.300 0.449 0.000 1.404 70 I CB -0.158 38.122 38.000 0.465 0.000 1.071 70 I HN 0.002 8.212 8.210 0.000 0.000 0.419 71 V N 0.600 120.676 119.914 0.270 0.000 2.427 71 V HA -0.247 3.874 4.120 0.002 0.000 0.248 71 V C 2.503 178.727 176.094 0.217 0.000 1.051 71 V CA 1.933 64.369 62.300 0.227 0.000 1.048 71 V CB -0.590 31.346 31.823 0.187 0.000 0.666 71 V HN 0.401 8.591 8.190 0.000 0.000 0.456 72 E N 1.332 121.638 120.200 0.176 0.000 2.058 72 E HA -0.156 4.195 4.350 0.002 0.000 0.194 72 E C 2.225 178.831 176.600 0.011 0.000 0.997 72 E CA 1.817 58.331 56.400 0.191 0.000 0.801 72 E CB -0.921 28.841 29.700 0.102 0.000 0.746 72 E HN 0.451 8.811 8.360 0.000 0.000 0.450 73 G N 0.173 108.945 108.800 -0.047 0.000 2.442 73 G HA2 -0.273 3.689 3.960 0.002 0.000 0.219 73 G HA3 -0.273 3.689 3.960 0.002 0.000 0.219 73 G C 1.646 175.975 174.900 -0.951 0.000 1.141 73 G CA 1.157 46.003 45.100 -0.424 0.000 0.763 73 G HN 0.279 8.569 8.290 0.000 0.000 0.554 74 M N 0.693 119.953 119.600 -0.566 0.000 2.175 74 M HA 0.039 4.520 4.480 0.002 0.000 0.264 74 M C 3.047 179.202 176.300 -0.243 0.000 1.063 74 M CA 1.279 56.352 55.300 -0.377 0.000 1.119 74 M CB -0.185 32.413 32.600 -0.003 0.000 1.377 74 M HN 0.311 8.601 8.290 0.000 0.000 0.415 75 A N 0.054 122.785 122.820 -0.148 0.000 1.902 75 A HA -0.209 4.113 4.320 0.002 0.000 0.217 75 A C 1.994 179.403 177.584 -0.291 0.000 1.181 75 A CA 1.551 53.444 52.037 -0.240 0.000 0.623 75 A CB -0.681 18.093 19.000 -0.376 0.000 0.818 75 A HN 0.545 8.695 8.150 0.000 0.000 0.443 76 Q N -0.373 119.238 119.800 -0.315 0.000 2.124 76 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 76 Q C 2.450 178.302 176.000 -0.247 0.000 0.977 76 Q CA 1.649 57.242 55.803 -0.349 0.000 0.850 76 Q CB -0.165 28.299 28.738 -0.457 0.000 0.901 76 Q HN 0.662 8.932 8.270 0.000 0.000 0.429 77 S N 0.224 115.751 115.700 -0.289 0.000 2.356 77 S HA -0.127 4.344 4.470 0.002 0.000 0.223 77 S C 1.932 176.477 174.600 -0.093 0.000 1.032 77 S CA 1.118 59.206 58.200 -0.187 0.000 1.005 77 S CB -0.614 62.463 63.200 -0.204 0.000 0.867 77 S HN 0.638 8.948 8.310 0.000 0.000 0.449 78 G N 1.339 110.065 108.800 -0.123 0.000 2.446 78 G HA2 -0.117 3.845 3.960 0.002 0.000 0.217 78 G HA3 -0.117 3.845 3.960 0.002 0.000 0.217 78 G C 1.473 176.277 174.900 -0.159 0.000 1.168 78 G CA 1.027 46.068 45.100 -0.099 0.000 0.771 78 G HN 0.567 8.857 8.290 0.000 0.000 0.551 79 G N 0.187 108.884 108.800 -0.173 0.000 2.442 79 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 79 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 79 G C 1.639 176.451 174.900 -0.146 0.000 1.141 79 G CA 0.882 45.871 45.100 -0.186 0.000 0.763 79 G HN 0.389 8.679 8.290 0.000 0.000 0.554 80 F N 0.518 120.338 119.950 -0.217 0.000 2.186 80 F HA 0.047 4.576 4.527 0.002 0.000 0.299 80 F C 2.263 177.939 175.800 -0.207 0.000 1.090 80 F CA 1.099 58.985 58.000 -0.190 0.000 1.307 80 F CB -0.020 38.856 39.000 -0.206 0.000 1.019 80 F HN 0.131 8.431 8.300 0.000 0.000 0.489 81 L N 0.750 121.956 121.223 -0.029 0.000 2.027 81 L HA -0.003 4.339 4.340 0.002 0.000 0.206 81 L C 2.486 179.072 176.870 -0.473 0.000 1.074 81 L CA 2.079 56.833 54.840 -0.143 0.000 0.745 81 L CB -1.488 40.522 42.059 -0.081 0.000 0.898 81 L HN 0.114 8.344 8.230 0.000 0.000 0.433 82 A N -0.605 121.746 122.820 -0.782 0.000 1.859 82 A HA -0.320 4.001 4.320 0.002 0.000 0.217 82 A C 2.331 179.357 177.584 -0.930 0.000 1.198 82 A CA 2.300 53.342 52.037 -1.657 0.000 0.629 82 A CB -1.434 16.579 19.000 -1.646 0.000 0.830 82 A HN 0.569 8.719 8.150 0.000 0.000 0.446 83 F N 1.721 121.325 119.950 -0.578 0.000 2.102 83 F HA -0.190 4.339 4.527 0.003 0.000 0.298 83 F C 2.796 178.473 175.800 -0.205 0.000 1.105 83 F CA 2.586 60.444 58.000 -0.236 0.000 1.239 83 F CB -0.589 38.281 39.000 -0.217 0.000 0.991 83 F HN 0.350 8.650 8.300 0.000 0.000 0.474 84 T N -2.912 111.520 114.554 -0.204 0.000 2.962 84 T HA -0.121 4.231 4.350 0.002 0.000 0.270 84 T C 2.098 176.679 174.700 -0.199 0.000 1.088 84 T CA 1.328 63.304 62.100 -0.206 0.000 1.127 84 T CB -0.694 67.985 68.868 -0.315 0.000 0.883 84 T HN 0.230 8.470 8.240 0.000 0.000 0.493 85 S N 1.124 116.666 115.700 -0.264 0.000 2.368 85 S HA 0.129 4.601 4.470 0.002 0.000 0.224 85 S C 1.685 176.155 174.600 -0.217 0.000 1.029 85 S CA 0.634 58.728 58.200 -0.176 0.000 0.988 85 S CB -0.290 62.837 63.200 -0.122 0.000 0.838 85 S HN 0.255 8.565 8.310 0.000 0.000 0.462 86 L N -0.892 120.095 121.223 -0.394 0.000 2.307 86 L HA 0.235 4.577 4.340 0.002 0.000 0.211 86 L C 1.140 177.467 176.870 -0.906 0.000 1.099 86 L CA 1.000 55.430 54.840 -0.684 0.000 0.816 86 L CB -0.343 41.104 42.059 -1.020 0.000 0.952 86 L HN 0.456 8.686 8.230 0.000 0.000 0.455 87 W N -1.032 119.965 121.300 -0.506 0.000 2.534 87 W HA 0.502 5.164 4.660 0.003 0.000 0.339 87 W C 1.066 177.420 176.519 -0.275 0.000 0.961 87 W CA 0.501 57.565 57.345 -0.469 0.000 1.545 87 W CB -0.262 28.702 29.460 -0.826 0.000 1.104 87 W HN 0.124 8.304 8.180 0.000 0.000 0.538 88 G N 2.054 110.827 108.800 -0.046 0.000 2.697 88 G HA2 -0.345 3.617 3.960 0.002 0.000 0.240 88 G HA3 -0.345 3.617 3.960 0.002 0.000 0.240 88 G C -0.835 174.172 174.900 0.179 0.000 1.346 88 G CA -0.370 44.777 45.100 0.078 0.000 0.887 88 G HN 0.073 8.363 8.290 0.000 0.000 0.569 89 F N 2.619 122.647 119.950 0.130 0.000 2.541 89 F HA 0.479 5.007 4.527 0.002 0.000 0.347 89 F C 0.341 176.252 175.800 0.185 0.000 1.242 89 F CA -0.353 57.751 58.000 0.174 0.000 1.123 89 F CB 0.280 39.438 39.000 0.263 0.000 1.354 89 F HN 0.347 8.647 8.300 0.000 0.000 0.621 90 D N 7.907 128.244 120.400 -0.104 0.000 2.408 90 D HA 0.270 4.911 4.640 0.002 0.000 0.261 90 D C -2.143 174.039 176.300 -0.197 0.000 1.190 90 D CA -1.949 51.994 54.000 -0.095 0.000 0.910 90 D CB 1.848 42.687 40.800 0.064 0.000 1.097 90 D HN 0.193 8.563 8.370 0.000 0.000 0.522 91 P HA -0.092 4.328 4.420 0.000 0.000 0.217 91 P C 1.168 178.344 177.300 -0.207 0.000 1.150 91 P CA 0.754 63.654 63.100 -0.333 0.000 0.832 91 P CB 0.657 32.184 31.700 -0.287 0.000 0.787 92 E N -0.611 119.502 120.200 -0.144 0.000 2.077 92 E HA -0.117 4.234 4.350 0.002 0.000 0.193 92 E C 2.017 178.534 176.600 -0.138 0.000 0.989 92 E CA 0.986 57.317 56.400 -0.115 0.000 0.800 92 E CB -0.821 28.832 29.700 -0.078 0.000 0.746 92 E HN 0.221 8.581 8.360 0.000 0.000 0.452 93 I N 0.904 121.390 120.570 -0.141 0.000 2.353 93 I HA -0.127 4.044 4.170 0.002 0.000 0.248 93 I C 2.323 178.319 176.117 -0.201 0.000 1.119 93 I CA 0.817 61.985 61.300 -0.221 0.000 1.417 93 I CB -1.349 36.406 38.000 -0.408 0.000 1.078 93 I HN -0.068 8.142 8.210 0.000 0.000 0.421 94 A N 2.125 124.838 122.820 -0.177 0.000 1.917 94 A HA -0.240 4.082 4.320 0.002 0.000 0.219 94 A C 2.143 179.477 177.584 -0.418 0.000 1.182 94 A CA 2.120 53.775 52.037 -0.636 0.000 0.633 94 A CB -0.725 17.733 19.000 -0.902 0.000 0.819 94 A HN 0.607 8.757 8.150 0.000 0.000 0.448 95 K N 0.051 120.284 120.400 -0.277 0.000 2.555 95 K HA -0.035 4.286 4.320 0.002 0.000 0.193 95 K C 0.737 177.239 176.600 -0.162 0.000 1.032 95 K CA 1.341 57.508 56.287 -0.200 0.000 1.004 95 K CB -0.605 31.806 32.500 -0.149 0.000 0.804 95 K HN 0.457 8.707 8.250 0.000 0.000 0.496 96 T N -1.201 113.246 114.554 -0.177 0.000 3.251 96 T HA 0.267 4.618 4.350 0.002 0.000 0.259 96 T C -0.188 174.430 174.700 -0.137 0.000 0.998 96 T CA -0.757 61.259 62.100 -0.140 0.000 0.905 96 T CB 0.042 68.822 68.868 -0.146 0.000 1.067 96 T HN -0.030 8.210 8.240 0.000 0.000 0.569 97 K N 0.447 120.758 120.400 -0.149 0.000 2.548 97 K HA 0.689 5.010 4.320 0.002 0.000 0.282 97 K C -1.151 175.384 176.600 -0.108 0.000 1.006 97 K CA -0.742 55.477 56.287 -0.113 0.000 0.892 97 K CB 2.257 34.682 32.500 -0.124 0.000 1.499 97 K HN 0.192 8.442 8.250 0.000 0.000 0.433 98 I N 0.264 120.803 120.570 -0.052 0.000 2.984 98 I HA 0.323 4.494 4.170 0.002 0.000 0.303 98 I C -1.309 174.809 176.117 0.001 0.000 1.381 98 I CA -1.220 60.051 61.300 -0.048 0.000 0.988 98 I CB 2.675 40.663 38.000 -0.019 0.000 1.307 98 I HN 0.272 8.482 8.210 0.000 0.000 0.460 99 V N 5.148 125.058 119.914 -0.007 0.000 2.656 99 V HA 0.664 4.786 4.120 0.002 0.000 0.307 99 V C -1.795 174.320 176.094 0.035 0.000 1.051 99 V CA -0.261 62.013 62.300 -0.044 0.000 0.893 99 V CB 1.903 33.686 31.823 -0.067 0.000 0.999 99 V HN 0.636 8.826 8.190 0.000 0.000 0.426 100 Y N 3.407 123.708 120.300 0.002 0.000 2.477 100 Y HA 0.716 5.267 4.550 0.002 0.000 0.347 100 Y C -0.856 175.081 175.900 0.062 0.000 0.981 100 Y CA -1.780 56.347 58.100 0.044 0.000 1.033 100 Y CB 1.131 39.629 38.460 0.064 0.000 1.245 100 Y HN 0.561 8.841 8.280 0.000 0.000 0.455 101 F N 3.624 123.704 119.950 0.217 0.000 2.578 101 F HA 0.098 4.626 4.527 0.002 0.000 0.376 101 F C 1.238 177.162 175.800 0.206 0.000 1.085 101 F CA 0.639 58.728 58.000 0.148 0.000 1.260 101 F CB 0.820 39.888 39.000 0.114 0.000 1.095 101 F HN 0.725 9.025 8.300 0.000 0.000 0.573 102 M N 1.132 120.947 119.600 0.358 0.000 2.858 102 M HA 0.103 4.584 4.480 0.002 0.000 0.255 102 M C 0.260 176.698 176.300 0.229 0.000 1.336 102 M CA 0.576 56.042 55.300 0.276 0.000 1.220 102 M CB 0.514 33.223 32.600 0.181 0.000 1.252 102 M HN 0.665 8.955 8.290 0.000 0.000 0.538 103 T N -1.152 113.548 114.554 0.244 0.000 2.821 103 T HA 0.713 5.064 4.350 0.002 0.000 0.306 103 T C -0.971 173.855 174.700 0.211 0.000 1.313 103 T CA -0.868 61.338 62.100 0.176 0.000 1.012 103 T CB 2.205 71.143 68.868 0.116 0.000 1.298 103 T HN 0.088 8.328 8.240 0.000 0.000 0.502 104 I N 0.829 121.470 120.570 0.118 0.000 2.686 104 I HA 0.626 4.797 4.170 0.002 0.000 0.295 104 I C -1.171 174.977 176.117 0.051 0.000 1.114 104 I CA -0.737 60.623 61.300 0.100 0.000 1.038 104 I CB 2.378 40.389 38.000 0.018 0.000 1.238 104 I HN 0.726 8.936 8.210 0.000 0.000 0.420 105 D N 3.888 124.314 120.400 0.043 0.000 2.599 105 D HA 0.266 4.907 4.640 0.002 0.000 0.252 105 D C -0.869 175.429 176.300 -0.002 0.000 1.232 105 D CA -0.474 53.536 54.000 0.018 0.000 0.819 105 D CB 2.442 43.258 40.800 0.027 0.000 1.401 105 D HN 0.486 8.856 8.370 0.000 0.000 0.429 106 K N -0.237 120.153 120.400 -0.017 0.000 3.071 106 K HA -0.184 4.138 4.320 0.002 0.000 0.262 106 K C 0.032 176.588 176.600 -0.073 0.000 0.977 106 K CA 0.274 56.541 56.287 -0.033 0.000 0.721 106 K CB -1.582 30.910 32.500 -0.014 0.000 1.293 106 K HN 0.229 8.479 8.250 0.000 0.000 0.475 107 V N 0.374 120.214 119.914 -0.123 0.000 2.465 107 V HA 0.336 4.458 4.120 0.002 0.000 0.279 107 V C -0.094 175.777 176.094 -0.371 0.000 1.045 107 V CA -0.248 61.899 62.300 -0.254 0.000 0.938 107 V CB 1.032 32.666 31.823 -0.316 0.000 0.986 107 V HN 0.262 8.452 8.190 0.000 0.000 0.467 108 K N 6.175 126.336 120.400 -0.399 0.000 2.378 108 K HA 0.514 4.835 4.320 0.002 0.000 0.252 108 K C -1.589 174.792 176.600 -0.365 0.000 0.931 108 K CA -0.299 55.798 56.287 -0.316 0.000 0.794 108 K CB 2.456 34.889 32.500 -0.113 0.000 1.181 108 K HN 0.672 8.922 8.250 0.000 0.000 0.425 109 F N 2.659 122.646 119.950 0.062 0.000 2.325 109 F HA 0.361 4.890 4.527 0.003 0.000 0.369 109 F C 1.348 177.188 175.800 0.067 0.000 1.095 109 F CA -0.655 57.389 58.000 0.074 0.000 1.082 109 F CB 1.099 40.147 39.000 0.081 0.000 1.289 109 F HN 0.402 8.702 8.300 0.000 0.000 0.462 110 R N 2.229 122.857 120.500 0.213 0.000 2.090 110 R HA 0.299 4.640 4.340 0.002 0.000 0.219 110 R C -0.004 176.377 176.300 0.135 0.000 1.100 110 R CA 0.829 57.013 56.100 0.140 0.000 0.991 110 R CB 0.405 30.760 30.300 0.092 0.000 0.893 110 R HN 0.439 8.709 8.270 0.000 0.000 0.443 111 I N 2.323 122.984 120.570 0.150 0.000 2.533 111 I HA 0.291 4.462 4.170 0.002 0.000 0.290 111 I C -2.380 173.822 176.117 0.141 0.000 1.056 111 I CA -2.757 58.617 61.300 0.123 0.000 1.057 111 I CB 2.389 40.446 38.000 0.094 0.000 1.240 111 I HN -0.119 8.091 8.210 0.000 0.000 0.423 112 P HA 0.109 4.529 4.420 0.000 0.000 0.268 112 P C -0.677 176.710 177.300 0.146 0.000 1.205 112 P CA -0.089 63.094 63.100 0.139 0.000 0.771 112 P CB 1.247 33.022 31.700 0.125 0.000 0.858 113 V N 3.693 123.722 119.914 0.191 0.000 2.394 113 V HA 0.452 4.573 4.120 0.002 0.000 0.282 113 V C 0.914 177.142 176.094 0.224 0.000 1.031 113 V CA -0.035 62.380 62.300 0.190 0.000 0.881 113 V CB 1.199 33.163 31.823 0.236 0.000 0.982 113 V HN 0.862 9.052 8.190 0.000 0.000 0.451 114 T N 3.278 117.912 114.554 0.133 0.000 2.887 114 T HA 0.639 4.990 4.350 0.002 0.000 0.292 114 T C -3.110 171.599 174.700 0.016 0.000 1.087 114 T CA -2.635 59.517 62.100 0.087 0.000 1.009 114 T CB 2.135 71.028 68.868 0.043 0.000 1.203 114 T HN 0.321 8.561 8.240 0.000 0.000 0.518 115 P HA 0.294 4.714 4.420 0.000 0.000 0.264 115 P C 1.098 178.388 177.300 -0.017 0.000 1.183 115 P CA 1.670 64.729 63.100 -0.068 0.000 0.763 115 P CB 0.146 31.776 31.700 -0.118 0.000 0.807 116 G N 1.787 110.589 108.800 0.003 0.000 2.232 116 G HA2 -0.168 3.794 3.960 0.002 0.000 0.226 116 G HA3 -0.168 3.794 3.960 0.002 0.000 0.226 116 G C -0.076 174.817 174.900 -0.011 0.000 0.996 116 G CA -0.368 44.731 45.100 -0.002 0.000 0.626 116 G HN 0.495 8.785 8.290 0.000 0.000 0.509 117 D N 0.240 120.631 120.400 -0.016 0.000 2.304 117 D HA 0.491 5.132 4.640 0.002 0.000 0.247 117 D C 0.612 176.879 176.300 -0.055 0.000 1.089 117 D CA -0.194 53.786 54.000 -0.032 0.000 0.910 117 D CB 0.980 41.765 40.800 -0.024 0.000 1.199 117 D HN 0.347 8.717 8.370 0.000 0.000 0.426 118 R N 2.594 123.050 120.500 -0.074 0.000 2.278 118 R HA 0.243 4.584 4.340 0.002 0.000 0.322 118 R C -0.884 175.341 176.300 -0.125 0.000 1.058 118 R CA -0.803 55.238 56.100 -0.098 0.000 0.991 118 R CB 0.049 30.242 30.300 -0.178 0.000 1.140 118 R HN 0.206 8.476 8.270 0.000 0.000 0.518 119 L N 4.035 125.165 121.223 -0.156 0.000 2.407 119 L HA 0.175 4.517 4.340 0.002 0.000 0.282 119 L C -0.214 176.416 176.870 -0.399 0.000 1.110 119 L CA 0.595 55.280 54.840 -0.259 0.000 0.863 119 L CB 0.730 42.584 42.059 -0.341 0.000 1.207 119 L HN 0.578 8.808 8.230 0.000 0.000 0.454 120 E N 4.205 124.247 120.200 -0.263 0.000 2.197 120 E HA 0.233 4.585 4.350 0.002 0.000 0.281 120 E C -1.457 175.038 176.600 -0.175 0.000 0.995 120 E CA -0.566 55.708 56.400 -0.209 0.000 0.808 120 E CB 0.646 30.325 29.700 -0.035 0.000 1.093 120 E HN 0.567 8.927 8.360 0.000 0.000 0.394 121 Y N 2.949 123.260 120.300 0.018 0.000 2.328 121 Y HA 0.282 4.833 4.550 0.002 0.000 0.337 121 Y C 0.036 175.864 175.900 -0.120 0.000 1.008 121 Y CA -0.858 57.257 58.100 0.024 0.000 1.129 121 Y CB 1.199 39.663 38.460 0.007 0.000 1.185 121 Y HN 0.428 8.708 8.280 0.000 0.000 0.476 122 H N 5.093 124.283 119.070 0.199 0.000 2.762 122 H HA 0.350 4.908 4.556 0.002 0.000 0.310 122 H C -1.131 174.264 175.328 0.112 0.000 1.004 122 H CA -0.572 55.551 56.048 0.125 0.000 1.267 122 H CB 1.370 31.185 29.762 0.088 0.000 1.437 122 H HN 0.393 8.673 8.280 0.000 0.000 0.498 123 L N 3.047 124.369 121.223 0.166 0.000 2.354 123 L HA 0.354 4.695 4.340 0.002 0.000 0.269 123 L C 0.356 177.296 176.870 0.116 0.000 1.005 123 L CA -0.649 54.267 54.840 0.127 0.000 0.819 123 L CB 2.271 44.380 42.059 0.085 0.000 1.311 123 L HN 0.733 8.963 8.230 0.000 0.000 0.423 124 E N 1.214 121.481 120.200 0.111 0.000 2.288 124 E HA 0.558 4.910 4.350 0.002 0.000 0.268 124 E C -1.422 175.249 176.600 0.118 0.000 0.885 124 E CA -0.843 55.621 56.400 0.107 0.000 0.767 124 E CB 2.392 32.148 29.700 0.093 0.000 1.220 124 E HN 0.177 8.537 8.360 0.000 0.000 0.427 125 V N 4.432 124.428 119.914 0.136 0.000 2.439 125 V HA 0.014 4.136 4.120 0.002 0.000 0.271 125 V C 1.154 177.313 176.094 0.109 0.000 1.040 125 V CA 0.025 62.424 62.300 0.166 0.000 1.002 125 V CB 0.331 32.281 31.823 0.211 0.000 1.000 125 V HN 0.766 8.956 8.190 0.000 0.000 0.477 126 L N 3.617 124.895 121.223 0.090 0.000 2.162 126 L HA 0.225 4.567 4.340 0.002 0.000 0.205 126 L C 1.012 177.892 176.870 0.017 0.000 1.086 126 L CA 0.942 55.812 54.840 0.050 0.000 0.778 126 L CB 0.018 42.105 42.059 0.047 0.000 0.928 126 L HN 0.646 8.876 8.230 0.000 0.000 0.446 127 K N -0.473 119.931 120.400 0.008 0.000 2.598 127 K HA 0.311 4.632 4.320 0.002 0.000 0.271 127 K C -1.721 174.793 176.600 -0.144 0.000 0.947 127 K CA -0.667 55.571 56.287 -0.082 0.000 0.854 127 K CB 1.521 33.970 32.500 -0.085 0.000 1.401 127 K HN 0.148 8.398 8.250 0.000 0.000 0.415 128 H N 0.594 119.404 119.070 -0.435 0.000 3.087 128 H HA 0.537 5.094 4.556 0.002 0.000 0.348 128 H C -1.919 173.031 175.328 -0.630 0.000 1.092 128 H CA -0.895 54.658 56.048 -0.825 0.000 1.285 128 H CB 1.847 30.543 29.762 -1.777 0.000 1.875 128 H HN 0.534 8.814 8.280 0.000 0.000 0.512 129 K N 3.858 123.948 120.400 -0.516 0.000 2.716 129 K HA 0.479 4.800 4.320 0.002 0.000 0.249 129 K C 0.645 177.139 176.600 -0.178 0.000 1.004 129 K CA 0.361 56.446 56.287 -0.337 0.000 0.968 129 K CB 0.917 33.275 32.500 -0.237 0.000 1.214 129 K HN 1.188 9.438 8.250 0.000 0.000 0.476 130 G N 3.377 112.109 108.800 -0.112 0.000 2.561 130 G HA2 -0.330 3.632 3.960 0.002 0.000 0.289 130 G HA3 -0.330 3.632 3.960 0.002 0.000 0.289 130 G C 0.565 175.548 174.900 0.138 0.000 1.169 130 G CA 0.383 45.483 45.100 0.000 0.000 0.980 130 G HN 0.498 8.788 8.290 0.000 0.000 0.550 131 M N 0.732 120.429 119.600 0.163 0.000 2.561 131 M HA 0.357 4.839 4.480 0.002 0.000 0.238 131 M C 1.146 177.630 176.300 0.305 0.000 1.131 131 M CA 0.562 56.023 55.300 0.269 0.000 1.046 131 M CB -0.500 32.212 32.600 0.188 0.000 1.532 131 M HN 0.331 8.621 8.290 0.000 0.000 0.497 132 I N 0.201 120.879 120.570 0.180 0.000 2.297 132 I HA 0.142 4.313 4.170 0.002 0.000 0.291 132 I C -1.127 175.036 176.117 0.076 0.000 1.033 132 I CA -0.364 61.012 61.300 0.126 0.000 1.253 132 I CB 0.557 38.569 38.000 0.020 0.000 1.396 132 I HN 0.093 8.303 8.210 0.000 0.000 0.476 133 W N 4.882 126.173 121.300 -0.015 0.000 2.632 133 W HA 0.512 5.174 4.660 0.003 0.000 0.328 133 W C -0.166 176.353 176.519 -0.001 0.000 1.044 133 W CA -0.653 56.700 57.345 0.013 0.000 1.225 133 W CB 1.340 30.791 29.460 -0.015 0.000 1.396 133 W HN 0.330 8.510 8.180 0.000 0.000 0.499 134 Q N 3.020 122.924 119.800 0.173 0.000 2.357 134 Q HA 0.586 4.928 4.340 0.002 0.000 0.266 134 Q C -0.984 175.097 176.000 0.135 0.000 1.021 134 Q CA -0.523 55.350 55.803 0.117 0.000 0.784 134 Q CB 1.283 30.054 28.738 0.054 0.000 1.243 134 Q HN 0.461 8.731 8.270 0.000 0.000 0.465 135 V N 0.459 120.451 119.914 0.129 0.000 3.019 135 V HA 1.085 5.206 4.120 0.002 0.000 0.317 135 V C -0.137 176.012 176.094 0.093 0.000 1.094 135 V CA -0.292 62.079 62.300 0.119 0.000 1.000 135 V CB 1.781 33.670 31.823 0.111 0.000 1.060 135 V HN 0.732 8.922 8.190 0.000 0.000 0.443 136 G N -0.799 108.055 108.800 0.089 0.000 2.720 136 G HA2 0.890 4.852 3.960 0.002 0.000 0.295 136 G HA3 0.890 4.852 3.960 0.002 0.000 0.295 136 G C -0.469 174.485 174.900 0.089 0.000 1.437 136 G CA 0.103 45.252 45.100 0.081 0.000 0.886 136 G HN 1.787 10.077 8.290 0.000 0.000 0.509 137 G N -0.964 107.890 108.800 0.090 0.000 2.452 137 G HA2 0.772 4.733 3.960 0.002 0.000 0.224 137 G HA3 0.772 4.733 3.960 0.002 0.000 0.224 137 G C -0.354 174.612 174.900 0.110 0.000 1.208 137 G CA 1.116 46.281 45.100 0.108 0.000 0.946 137 G HN 1.839 10.130 8.290 0.000 0.000 0.481 138 T N -2.422 112.222 114.554 0.151 0.000 2.838 138 T HA 0.877 5.228 4.350 0.002 0.000 0.292 138 T C -0.531 174.313 174.700 0.240 0.000 1.113 138 T CA 0.146 62.333 62.100 0.145 0.000 1.008 138 T CB 1.759 70.667 68.868 0.067 0.000 1.259 138 T HN 2.161 10.401 8.240 0.000 0.000 0.520 139 A N 0.899 123.849 122.820 0.216 0.000 2.330 139 A HA 0.745 5.067 4.320 0.002 0.000 0.313 139 A C -0.606 177.070 177.584 0.152 0.000 1.124 139 A CA -0.780 51.400 52.037 0.239 0.000 0.774 139 A CB 1.191 20.355 19.000 0.274 0.000 1.198 139 A HN 0.795 8.945 8.150 0.000 0.000 0.465 140 Q N 0.459 120.339 119.800 0.134 0.000 2.413 140 Q HA 0.710 5.052 4.340 0.002 0.000 0.276 140 Q C -1.406 174.610 176.000 0.026 0.000 1.099 140 Q CA -0.958 54.889 55.803 0.073 0.000 0.814 140 Q CB 3.016 31.790 28.738 0.058 0.000 1.379 140 Q HN 0.472 8.742 8.270 0.000 0.000 0.436 141 V N 1.916 121.838 119.914 0.013 0.000 2.524 141 V HA 0.144 4.265 4.120 0.002 0.000 0.297 141 V C -0.642 175.445 176.094 -0.012 0.000 1.035 141 V CA -0.526 61.768 62.300 -0.011 0.000 0.867 141 V CB 1.596 33.420 31.823 0.002 0.000 1.004 141 V HN 0.932 9.122 8.190 0.000 0.000 0.426 142 D N 4.511 124.894 120.400 -0.028 0.000 2.697 142 D HA -0.174 4.468 4.640 0.002 0.000 0.235 142 D C 1.319 177.610 176.300 -0.016 0.000 1.167 142 D CA 1.987 55.971 54.000 -0.026 0.000 0.656 142 D CB -0.987 39.800 40.800 -0.021 0.000 1.025 142 D HN 1.580 9.950 8.370 0.000 0.000 0.419 143 G N 0.107 108.899 108.800 -0.013 0.000 2.186 143 G HA2 -0.372 3.589 3.960 0.002 0.000 0.266 143 G HA3 -0.372 3.589 3.960 0.002 0.000 0.266 143 G C 0.338 175.223 174.900 -0.023 0.000 0.982 143 G CA 0.970 46.059 45.100 -0.019 0.000 0.670 143 G HN 0.633 8.923 8.290 0.000 0.000 0.533 144 K N -0.087 120.307 120.400 -0.010 0.000 2.221 144 K HA 0.577 4.898 4.320 0.002 0.000 0.258 144 K C 0.158 176.763 176.600 0.008 0.000 0.944 144 K CA -0.987 55.299 56.287 -0.002 0.000 0.823 144 K CB 2.762 35.267 32.500 0.009 0.000 1.113 144 K HN -0.007 8.243 8.250 0.000 0.000 0.431 145 V N 3.800 123.719 119.914 0.008 0.000 2.479 145 V HA -0.038 4.084 4.120 0.002 0.000 0.281 145 V C 1.160 177.289 176.094 0.058 0.000 1.031 145 V CA 0.091 62.407 62.300 0.026 0.000 1.038 145 V CB 0.773 32.605 31.823 0.015 0.000 0.981 145 V HN 0.762 8.952 8.190 0.000 0.000 0.478 146 V N 2.087 122.055 119.914 0.090 0.000 3.621 146 V HA 0.783 4.904 4.120 0.002 0.000 0.263 146 V C 0.565 176.768 176.094 0.182 0.000 1.272 146 V CA 0.723 63.100 62.300 0.128 0.000 1.080 146 V CB 0.118 32.021 31.823 0.134 0.000 0.816 146 V HN 0.978 9.168 8.190 0.000 0.000 0.451 147 A N -0.209 122.706 122.820 0.158 0.000 2.599 147 A HA 0.793 5.114 4.320 0.002 0.000 0.294 147 A C -1.212 176.421 177.584 0.081 0.000 1.055 147 A CA -0.660 51.468 52.037 0.151 0.000 0.683 147 A CB 1.397 20.572 19.000 0.291 0.000 1.278 147 A HN 0.418 8.568 8.150 0.000 0.000 0.412 148 E N -0.391 119.807 120.200 -0.004 0.000 2.343 148 E HA 0.779 5.131 4.350 0.002 0.000 0.270 148 E C -0.576 175.999 176.600 -0.042 0.000 0.895 148 E CA -0.704 55.695 56.400 -0.001 0.000 0.767 148 E CB 2.513 32.204 29.700 -0.015 0.000 1.248 148 E HN 1.521 9.881 8.360 0.000 0.000 0.440 149 A N 1.823 124.648 122.820 0.009 0.000 2.583 149 A HA 0.527 4.849 4.320 0.002 0.000 0.292 149 A C -1.625 175.988 177.584 0.049 0.000 1.045 149 A CA -0.736 51.306 52.037 0.010 0.000 0.672 149 A CB 1.629 20.647 19.000 0.029 0.000 1.283 149 A HN 0.558 8.708 8.150 0.000 0.000 0.419 150 E N -0.171 120.062 120.200 0.054 0.000 2.256 150 E HA 0.617 4.969 4.350 0.002 0.000 0.268 150 E C -1.552 175.112 176.600 0.106 0.000 0.877 150 E CA -0.660 55.782 56.400 0.071 0.000 0.757 150 E CB 2.308 32.039 29.700 0.052 0.000 1.183 150 E HN 0.785 9.145 8.360 0.000 0.000 0.418 151 L N 0.073 121.371 121.223 0.125 0.000 2.465 151 L HA 0.662 5.003 4.340 0.002 0.000 0.257 151 L C -1.201 175.744 176.870 0.125 0.000 0.988 151 L CA -0.895 54.053 54.840 0.179 0.000 0.827 151 L CB 1.743 43.981 42.059 0.299 0.000 1.397 151 L HN 0.277 8.507 8.230 0.000 0.000 0.410 152 K N 1.486 121.969 120.400 0.138 0.000 2.345 152 K HA 0.944 5.266 4.320 0.002 0.000 0.255 152 K C -1.296 175.336 176.600 0.053 0.000 0.934 152 K CA -0.315 56.029 56.287 0.095 0.000 0.801 152 K CB 1.965 34.521 32.500 0.094 0.000 1.137 152 K HN 1.083 9.333 8.250 0.000 0.000 0.424 153 A N 3.886 126.702 122.820 -0.008 0.000 2.486 153 A HA 0.787 5.109 4.320 0.002 0.000 0.289 153 A C -1.529 175.982 177.584 -0.122 0.000 1.176 153 A CA -0.956 51.005 52.037 -0.126 0.000 0.757 153 A CB 1.768 20.608 19.000 -0.267 0.000 1.337 153 A HN 0.777 8.927 8.150 0.000 0.000 0.423 154 M N 0.846 120.240 119.600 -0.343 0.000 2.433 154 M HA 0.605 5.086 4.480 0.002 0.000 0.290 154 M C -2.061 174.015 176.300 -0.373 0.000 1.173 154 M CA -0.533 54.555 55.300 -0.354 0.000 0.905 154 M CB 1.492 33.758 32.600 -0.557 0.000 1.692 154 M HN 0.606 8.896 8.290 0.000 0.000 0.462 155 I N 3.599 124.107 120.570 -0.103 0.000 2.331 155 I HA 0.658 4.829 4.170 0.002 0.000 0.292 155 I C -0.150 175.995 176.117 0.047 0.000 0.998 155 I CA -0.476 60.822 61.300 -0.004 0.000 1.267 155 I CB 1.498 39.589 38.000 0.153 0.000 1.386 155 I HN 0.781 8.991 8.210 0.000 0.000 0.476 156 A N 5.863 128.727 122.820 0.073 0.000 2.469 156 A HA 0.624 4.946 4.320 0.002 0.000 0.299 156 A C -0.193 177.447 177.584 0.093 0.000 1.098 156 A CA -0.713 51.410 52.037 0.143 0.000 0.737 156 A CB 1.412 20.606 19.000 0.323 0.000 1.312 156 A HN 0.608 8.758 8.150 0.000 0.000 0.414 157 E N 0.239 120.487 120.200 0.080 0.000 3.056 157 E HA 0.363 4.715 4.350 0.002 0.000 0.275 157 E C -0.131 176.480 176.600 0.019 0.000 1.468 157 E CA 0.215 56.634 56.400 0.031 0.000 1.219 157 E CB 0.305 30.024 29.700 0.032 0.000 1.119 157 E HN 0.580 8.940 8.360 0.000 0.000 0.710 158 R N 0.000 120.498 120.500 -0.003 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 158 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 158 R HN 0.000 8.270 8.270 0.000 0.000 0.535