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 3m0n_1_A DATA FIRST_RESID 10 DATA SEQUENCE DQIAELLVES PLFSFNCAHF IAFKGFRATL HGHNYNVSLR LRGNIQGDGY DATA SEQUENCE VIDFSILKEK VRKVCKQLDH HFILPMYSDV LNIQEVNDNF KITCEDNSEY DATA SEQUENCE SFPKRDCVQI PIKHSSTEEI GLYILNQLIE EIDLPFLKTR SVNYMEVTVS DATA SEQUENCE ESPSQKATVH RNI 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 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D C 0.000 176.290 176.300 -0.016 0.000 2.045 10 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 10 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 11 Q N 1.440 121.230 119.800 -0.016 0.000 2.307 11 Q HA 0.505 4.841 4.340 -0.006 0.000 0.262 11 Q C 0.124 176.114 176.000 -0.017 0.000 0.961 11 Q CA -0.505 55.290 55.803 -0.015 0.000 0.882 11 Q CB 2.431 31.163 28.738 -0.010 0.000 1.264 11 Q HN 0.473 8.743 8.270 -0.000 0.000 0.446 12 I N 1.476 122.034 120.570 -0.020 0.000 2.575 12 I HA 0.415 4.582 4.170 -0.006 0.000 0.285 12 I C 0.168 176.274 176.117 -0.018 0.000 1.085 12 I CA -0.249 61.037 61.300 -0.023 0.000 1.403 12 I CB 1.054 39.035 38.000 -0.032 0.000 1.409 12 I HN 0.537 8.747 8.210 -0.000 0.000 0.557 13 A N 5.510 128.320 122.820 -0.016 0.000 2.498 13 A HA 0.591 4.908 4.320 -0.006 0.000 0.298 13 A C -0.986 176.597 177.584 -0.002 0.000 1.075 13 A CA -0.592 51.441 52.037 -0.006 0.000 0.714 13 A CB 1.843 20.842 19.000 -0.002 0.000 1.299 13 A HN 0.734 8.884 8.150 -0.000 0.000 0.407 14 E N 1.756 121.963 120.200 0.012 0.000 2.176 14 E HA 0.608 4.954 4.350 -0.006 0.000 0.267 14 E C -1.526 175.113 176.600 0.065 0.000 0.893 14 E CA -0.433 55.985 56.400 0.030 0.000 0.761 14 E CB 1.005 30.713 29.700 0.014 0.000 1.133 14 E HN 0.624 8.984 8.360 -0.000 0.000 0.409 15 L N 4.590 125.864 121.223 0.085 0.000 2.325 15 L HA 0.521 4.858 4.340 -0.006 0.000 0.278 15 L C -0.720 176.256 176.870 0.176 0.000 1.023 15 L CA -1.143 53.791 54.840 0.156 0.000 0.811 15 L CB 1.409 43.532 42.059 0.106 0.000 1.249 15 L HN 0.515 8.745 8.230 -0.000 0.000 0.431 16 L N 4.157 125.511 121.223 0.217 0.000 2.381 16 L HA 0.628 4.965 4.340 -0.006 0.000 0.274 16 L C -0.711 176.244 176.870 0.143 0.000 0.988 16 L CA -0.531 54.399 54.840 0.150 0.000 0.824 16 L CB 2.035 44.154 42.059 0.100 0.000 1.263 16 L HN 0.318 8.548 8.230 -0.000 0.000 0.410 17 V N 2.249 122.248 119.914 0.141 0.000 2.495 17 V HA 0.963 5.079 4.120 -0.006 0.000 0.298 17 V C -0.886 175.384 176.094 0.294 0.000 1.031 17 V CA -0.317 62.085 62.300 0.171 0.000 0.871 17 V CB 1.382 33.322 31.823 0.195 0.000 0.988 17 V HN 0.930 9.120 8.190 -0.000 0.000 0.432 18 E N 2.884 123.282 120.200 0.330 0.000 2.392 18 E HA 0.806 5.152 4.350 -0.006 0.000 0.279 18 E C -1.063 175.546 176.600 0.014 0.000 0.964 18 E CA -0.896 55.694 56.400 0.316 0.000 0.777 18 E CB 2.211 31.998 29.700 0.144 0.000 1.249 18 E HN 0.888 9.248 8.360 -0.000 0.000 0.449 19 S N 1.150 116.741 115.700 -0.182 0.000 2.580 19 S HA 0.310 4.777 4.470 -0.006 0.000 0.281 19 S C -2.489 171.919 174.600 -0.321 0.000 1.129 19 S CA -0.921 57.004 58.200 -0.458 0.000 0.862 19 S CB 1.325 63.893 63.200 -1.053 0.000 1.090 19 S HN 0.404 8.714 8.310 -0.000 0.000 0.451 20 P HA -0.036 4.384 4.420 -0.000 0.000 0.222 20 P C 1.347 178.559 177.300 -0.147 0.000 1.142 20 P CA 0.509 63.528 63.100 -0.135 0.000 0.788 20 P CB 0.128 31.767 31.700 -0.102 0.000 0.767 21 L N -1.869 119.183 121.223 -0.285 0.000 2.291 21 L HA 0.062 4.398 4.340 -0.006 0.000 0.214 21 L C 0.557 177.396 176.870 -0.051 0.000 1.120 21 L CA 1.139 55.851 54.840 -0.213 0.000 0.799 21 L CB -1.019 40.865 42.059 -0.293 0.000 0.925 21 L HN -0.203 8.027 8.230 -0.000 0.000 0.446 22 F N 0.182 120.158 119.950 0.044 0.000 2.626 22 F HA 0.404 4.928 4.527 -0.005 0.000 0.353 22 F C 0.672 176.529 175.800 0.094 0.000 1.230 22 F CA -0.577 57.469 58.000 0.077 0.000 1.298 22 F CB -0.980 38.059 39.000 0.066 0.000 1.670 22 F HN -0.147 8.153 8.300 -0.000 0.000 0.633 23 S N 1.714 117.572 115.700 0.264 0.000 2.542 23 S HA 0.812 5.279 4.470 -0.006 0.000 0.293 23 S C -0.942 173.835 174.600 0.294 0.000 1.089 23 S CA -0.585 57.708 58.200 0.155 0.000 0.961 23 S CB 1.584 64.833 63.200 0.081 0.000 1.062 23 S HN 0.269 8.579 8.310 -0.000 0.000 0.483 24 F N 0.566 120.627 119.950 0.184 0.000 2.562 24 F HA 0.625 5.147 4.527 -0.007 0.000 0.319 24 F C -0.673 175.278 175.800 0.250 0.000 1.154 24 F CA -1.124 56.986 58.000 0.184 0.000 0.931 24 F CB 0.774 39.841 39.000 0.113 0.000 1.198 24 F HN 0.211 8.511 8.300 -0.000 0.000 0.444 25 N N 3.837 122.736 118.700 0.332 0.000 2.500 25 N HA 0.426 5.163 4.740 -0.006 0.000 0.236 25 N C -1.134 174.508 175.510 0.219 0.000 1.022 25 N CA -0.140 53.045 53.050 0.224 0.000 0.935 25 N CB 1.202 39.797 38.487 0.181 0.000 1.147 25 N HN 0.661 9.041 8.380 -0.000 0.000 0.512 26 C N 0.639 120.104 119.300 0.275 0.000 2.779 26 C HA 0.862 5.318 4.460 -0.006 0.000 0.314 26 C C 0.550 175.636 174.990 0.159 0.000 1.231 26 C CA -0.858 58.299 59.018 0.232 0.000 1.652 26 C CB 1.363 29.287 27.740 0.307 0.000 2.198 26 C HN 0.703 8.933 8.230 -0.000 0.000 0.483 27 A N 0.889 123.761 122.820 0.087 0.000 2.295 27 A HA 0.890 5.207 4.320 -0.006 0.000 0.318 27 A C -0.531 177.046 177.584 -0.011 0.000 1.134 27 A CA -0.071 52.022 52.037 0.093 0.000 0.827 27 A CB 0.408 19.515 19.000 0.178 0.000 1.136 27 A HN 1.252 9.402 8.150 -0.000 0.000 0.493 28 H N -1.636 117.304 119.070 -0.216 0.000 2.917 28 H HA 0.706 5.258 4.556 -0.006 0.000 0.299 28 H C -1.255 174.002 175.328 -0.119 0.000 1.418 28 H CA -0.903 54.892 56.048 -0.421 0.000 1.138 28 H CB 0.930 30.494 29.762 -0.330 0.000 1.830 28 H HN 1.189 9.469 8.280 -0.000 0.000 0.514 29 F N 0.601 120.259 119.950 -0.487 0.000 2.641 29 F HA 0.547 5.071 4.527 -0.006 0.000 0.308 29 F C -1.374 174.269 175.800 -0.261 0.000 1.105 29 F CA -1.553 56.152 58.000 -0.491 0.000 0.964 29 F CB 1.040 39.943 39.000 -0.162 0.000 1.294 29 F HN 0.707 9.007 8.300 -0.000 0.000 0.442 30 I N 1.472 122.123 120.570 0.134 0.000 2.428 30 I HA 0.901 5.067 4.170 -0.006 0.000 0.289 30 I C -0.472 175.844 176.117 0.333 0.000 1.019 30 I CA -0.752 60.721 61.300 0.288 0.000 1.351 30 I CB 1.379 39.649 38.000 0.451 0.000 1.412 30 I HN 0.961 9.171 8.210 -0.000 0.000 0.513 31 A N 6.410 129.415 122.820 0.308 0.000 2.437 31 A HA 0.840 5.156 4.320 -0.006 0.000 0.293 31 A C -0.970 176.822 177.584 0.347 0.000 1.038 31 A CA -0.476 51.687 52.037 0.210 0.000 0.708 31 A CB 0.979 20.150 19.000 0.285 0.000 1.251 31 A HN 0.851 9.001 8.150 -0.000 0.000 0.409 32 F N 0.014 120.170 119.950 0.343 0.000 2.754 32 F HA 0.683 5.208 4.527 -0.004 0.000 0.320 32 F C -0.291 175.651 175.800 0.236 0.000 1.156 32 F CA -1.502 56.674 58.000 0.292 0.000 0.950 32 F CB 0.776 39.900 39.000 0.207 0.000 1.388 32 F HN 0.248 8.548 8.300 -0.000 0.000 0.485 33 K N 1.178 121.874 120.400 0.493 0.000 2.453 33 K HA 0.326 4.642 4.320 -0.006 0.000 0.280 33 K C 0.884 177.662 176.600 0.296 0.000 1.045 33 K CA 1.119 57.589 56.287 0.304 0.000 1.059 33 K CB -0.136 32.509 32.500 0.242 0.000 0.901 33 K HN 1.160 9.410 8.250 -0.000 0.000 0.475 34 G N 2.501 111.405 108.800 0.173 0.000 2.148 34 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.254 34 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.254 34 G C -0.237 174.754 174.900 0.151 0.000 0.981 34 G CA 0.296 45.486 45.100 0.150 0.000 0.670 34 G HN 0.546 8.836 8.290 -0.000 0.000 0.528 35 F N -0.269 119.566 119.950 -0.192 0.000 2.628 35 F HA 0.766 5.290 4.527 -0.005 0.000 0.309 35 F C -0.813 174.765 175.800 -0.371 0.000 1.108 35 F CA -1.344 56.429 58.000 -0.379 0.000 0.971 35 F CB 1.631 40.173 39.000 -0.764 0.000 1.279 35 F HN 0.079 8.379 8.300 -0.000 0.000 0.441 36 R N 4.177 123.937 120.500 -1.234 0.000 2.510 36 R HA 0.723 5.060 4.340 -0.006 0.000 0.287 36 R C -1.700 174.029 176.300 -0.951 0.000 1.084 36 R CA -0.383 55.258 56.100 -0.764 0.000 0.934 36 R CB 1.581 31.666 30.300 -0.358 0.000 1.201 36 R HN 0.899 9.169 8.270 -0.000 0.000 0.431 37 A N 2.439 124.963 122.820 -0.494 0.000 2.302 37 A HA 0.480 4.797 4.320 -0.006 0.000 0.285 37 A C 0.332 177.857 177.584 -0.099 0.000 1.105 37 A CA -0.292 51.640 52.037 -0.175 0.000 0.816 37 A CB 0.441 19.569 19.000 0.213 0.000 1.067 37 A HN 0.766 8.916 8.150 -0.000 0.000 0.489 38 T N -0.148 114.392 114.554 -0.024 0.000 2.856 38 T HA 0.348 4.695 4.350 -0.006 0.000 0.306 38 T C 0.269 175.082 174.700 0.188 0.000 1.062 38 T CA -0.535 61.578 62.100 0.022 0.000 1.083 38 T CB 0.147 69.036 68.868 0.034 0.000 0.984 38 T HN 0.752 8.992 8.240 -0.000 0.000 0.542 39 L N 3.950 125.272 121.223 0.165 0.000 2.499 39 L HA 0.290 4.627 4.340 -0.006 0.000 0.273 39 L C 0.498 177.539 176.870 0.285 0.000 1.195 39 L CA 0.816 55.812 54.840 0.259 0.000 0.882 39 L CB -0.540 41.707 42.059 0.314 0.000 1.133 39 L HN 1.022 9.252 8.230 -0.000 0.000 0.483 40 H N 2.424 121.575 119.070 0.135 0.000 3.234 40 H HA 0.829 5.381 4.556 -0.006 0.000 0.280 40 H C -0.761 174.594 175.328 0.045 0.000 1.601 40 H CA -0.619 55.459 56.048 0.049 0.000 1.198 40 H CB 1.106 30.860 29.762 -0.012 0.000 1.840 40 H HN 0.685 8.965 8.280 -0.000 0.000 0.681 41 G N -0.799 107.960 108.800 -0.070 0.000 2.608 41 G HA2 0.504 4.461 3.960 -0.006 0.000 0.291 41 G HA3 0.504 4.461 3.960 -0.006 0.000 0.291 41 G C -2.093 172.524 174.900 -0.472 0.000 1.425 41 G CA -0.661 44.334 45.100 -0.175 0.000 0.787 41 G HN 0.806 9.096 8.290 -0.000 0.000 0.484 42 H N -0.272 118.778 119.070 -0.034 0.000 3.046 42 H HA 0.321 4.874 4.556 -0.005 0.000 0.361 42 H C -0.863 174.337 175.328 -0.212 0.000 1.235 42 H CA -0.828 55.070 56.048 -0.251 0.000 1.146 42 H CB 2.026 31.323 29.762 -0.774 0.000 1.859 42 H HN 0.378 8.658 8.280 -0.000 0.000 0.548 43 N N 2.257 120.917 118.700 -0.067 0.000 2.602 43 N HA 0.093 4.830 4.740 -0.006 0.000 0.238 43 N C -0.558 174.826 175.510 -0.211 0.000 1.084 43 N CA -0.015 52.989 53.050 -0.077 0.000 0.952 43 N CB -0.027 38.437 38.487 -0.039 0.000 1.244 43 N HN 0.325 8.705 8.380 -0.000 0.000 0.512 44 Y N 0.935 121.001 120.300 -0.390 0.000 2.397 44 Y HA 0.095 4.641 4.550 -0.006 0.000 0.335 44 Y C 1.283 176.856 175.900 -0.545 0.000 1.213 44 Y CA 0.200 57.919 58.100 -0.635 0.000 1.391 44 Y CB 0.796 38.417 38.460 -1.398 0.000 1.293 44 Y HN 0.331 8.611 8.280 -0.000 0.000 0.557 45 N N 1.215 119.822 118.700 -0.155 0.000 2.258 45 N HA 0.514 5.251 4.740 -0.006 0.000 0.299 45 N C -2.129 173.426 175.510 0.074 0.000 1.047 45 N CA -0.349 52.685 53.050 -0.026 0.000 0.814 45 N CB 1.899 40.382 38.487 -0.007 0.000 1.413 45 N HN 0.367 8.747 8.380 -0.000 0.000 0.478 46 V N 2.097 122.119 119.914 0.181 0.000 2.487 46 V HA 0.432 4.549 4.120 -0.006 0.000 0.298 46 V C -0.008 176.200 176.094 0.191 0.000 1.028 46 V CA -0.641 61.770 62.300 0.185 0.000 0.860 46 V CB 1.398 33.346 31.823 0.209 0.000 0.991 46 V HN 0.783 8.973 8.190 -0.000 0.000 0.427 47 S N 5.095 120.869 115.700 0.123 0.000 2.568 47 S HA 0.894 5.361 4.470 -0.006 0.000 0.302 47 S C -1.062 173.556 174.600 0.030 0.000 1.082 47 S CA -0.762 57.504 58.200 0.109 0.000 1.009 47 S CB 2.135 65.407 63.200 0.121 0.000 1.069 47 S HN 0.676 8.986 8.310 -0.000 0.000 0.500 48 L N 1.658 122.882 121.223 0.002 0.000 2.385 48 L HA 0.722 5.059 4.340 -0.006 0.000 0.273 48 L C -0.514 176.381 176.870 0.042 0.000 0.990 48 L CA -0.545 54.287 54.840 -0.013 0.000 0.821 48 L CB 1.863 43.873 42.059 -0.082 0.000 1.279 48 L HN 0.974 9.204 8.230 -0.000 0.000 0.412 49 R N 4.700 125.234 120.500 0.056 0.000 2.621 49 R HA 0.857 5.193 4.340 -0.006 0.000 0.292 49 R C -1.805 174.563 176.300 0.114 0.000 0.969 49 R CA -0.659 55.503 56.100 0.103 0.000 0.887 49 R CB 1.434 31.814 30.300 0.133 0.000 1.180 49 R HN 0.718 8.988 8.270 -0.000 0.000 0.450 50 L N -0.214 121.089 121.223 0.133 0.000 2.403 50 L HA 0.727 5.063 4.340 -0.006 0.000 0.253 50 L C -1.308 175.650 176.870 0.148 0.000 1.045 50 L CA -0.969 53.960 54.840 0.149 0.000 0.845 50 L CB 1.984 44.079 42.059 0.061 0.000 1.447 50 L HN 0.585 8.815 8.230 -0.000 0.000 0.411 51 R N -0.181 120.411 120.500 0.152 0.000 2.574 51 R HA 0.867 5.204 4.340 -0.006 0.000 0.288 51 R C -0.582 175.739 176.300 0.035 0.000 1.004 51 R CA -0.422 55.719 56.100 0.068 0.000 0.895 51 R CB 2.212 32.525 30.300 0.022 0.000 1.191 51 R HN 1.136 9.406 8.270 -0.000 0.000 0.444 52 G N 1.096 109.895 108.800 -0.001 0.000 2.706 52 G HA2 0.268 4.225 3.960 -0.006 0.000 0.307 52 G HA3 0.268 4.225 3.960 -0.006 0.000 0.307 52 G C -1.443 173.442 174.900 -0.025 0.000 1.307 52 G CA -0.730 44.358 45.100 -0.019 0.000 0.790 52 G HN 0.414 8.704 8.290 -0.000 0.000 0.503 53 N N -0.080 118.601 118.700 -0.031 0.000 2.509 53 N HA 0.352 5.089 4.740 -0.006 0.000 0.287 53 N C -0.032 175.461 175.510 -0.028 0.000 1.121 53 N CA -0.376 52.658 53.050 -0.028 0.000 0.977 53 N CB 1.999 40.469 38.487 -0.028 0.000 1.167 53 N HN 0.345 8.725 8.380 -0.000 0.000 0.476 54 I N 2.200 122.758 120.570 -0.021 0.000 2.587 54 I HA -0.084 4.082 4.170 -0.006 0.000 0.284 54 I C 0.966 177.070 176.117 -0.022 0.000 1.134 54 I CA 0.065 61.357 61.300 -0.014 0.000 1.410 54 I CB 0.232 38.228 38.000 -0.007 0.000 1.392 54 I HN 0.154 8.364 8.210 -0.000 0.000 0.545 55 Q N 4.534 124.319 119.800 -0.024 0.000 2.249 55 Q HA 0.210 4.547 4.340 -0.006 0.000 0.226 55 Q C 1.335 177.305 176.000 -0.050 0.000 0.983 55 Q CA -0.167 55.614 55.803 -0.037 0.000 0.930 55 Q CB 0.781 29.496 28.738 -0.039 0.000 1.193 55 Q HN 0.823 9.093 8.270 -0.000 0.000 0.508 56 G N 0.835 109.604 108.800 -0.051 0.000 2.479 56 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.220 56 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.220 56 G C 0.664 175.513 174.900 -0.086 0.000 1.115 56 G CA 1.167 46.233 45.100 -0.056 0.000 0.757 56 G HN 0.702 8.992 8.290 -0.000 0.000 0.560 57 D N -1.014 119.315 120.400 -0.118 0.000 2.349 57 D HA 0.217 4.854 4.640 -0.006 0.000 0.224 57 D C 1.739 177.840 176.300 -0.331 0.000 1.029 57 D CA 0.763 54.636 54.000 -0.212 0.000 0.879 57 D CB -0.458 40.206 40.800 -0.227 0.000 0.906 57 D HN 0.471 8.841 8.370 -0.000 0.000 0.528 58 G N -0.996 107.685 108.800 -0.198 0.000 2.175 58 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.244 58 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.244 58 G C -0.376 174.536 174.900 0.019 0.000 0.982 58 G CA 0.179 45.200 45.100 -0.131 0.000 0.641 58 G HN 0.281 8.571 8.290 -0.000 0.000 0.527 59 Y N -0.637 119.618 120.300 -0.076 0.000 2.446 59 Y HA 0.629 5.175 4.550 -0.007 0.000 0.338 59 Y C 1.500 177.325 175.900 -0.126 0.000 1.055 59 Y CA -1.086 56.937 58.100 -0.128 0.000 1.101 59 Y CB 1.602 39.979 38.460 -0.139 0.000 1.221 59 Y HN -0.079 8.201 8.280 -0.000 0.000 0.460 60 V N 2.184 122.100 119.914 0.003 0.000 2.307 60 V HA -0.079 4.037 4.120 -0.006 0.000 0.245 60 V C 0.526 176.580 176.094 -0.066 0.000 1.045 60 V CA 1.590 63.861 62.300 -0.048 0.000 1.024 60 V CB -0.130 31.649 31.823 -0.073 0.000 0.651 60 V HN 0.693 8.883 8.190 -0.000 0.000 0.449 61 I N -0.956 119.550 120.570 -0.106 0.000 2.842 61 I HA 0.335 4.501 4.170 -0.006 0.000 0.297 61 I C -1.606 174.397 176.117 -0.190 0.000 1.380 61 I CA -0.792 60.459 61.300 -0.082 0.000 1.018 61 I CB 2.195 40.140 38.000 -0.092 0.000 1.311 61 I HN -0.005 8.205 8.210 -0.000 0.000 0.439 62 D N 5.147 125.509 120.400 -0.063 0.000 2.434 62 D HA 0.042 4.678 4.640 -0.006 0.000 0.252 62 D C 0.917 177.121 176.300 -0.160 0.000 1.185 62 D CA 0.445 54.306 54.000 -0.230 0.000 0.886 62 D CB 0.535 41.371 40.800 0.061 0.000 1.148 62 D HN 0.354 8.724 8.370 -0.000 0.000 0.483 63 F N 2.152 121.971 119.950 -0.218 0.000 2.115 63 F HA -0.296 4.227 4.527 -0.007 0.000 0.300 63 F C 2.767 178.552 175.800 -0.025 0.000 1.092 63 F CA 1.574 59.514 58.000 -0.099 0.000 1.245 63 F CB -1.126 37.810 39.000 -0.105 0.000 0.995 63 F HN 0.489 8.789 8.300 -0.000 0.000 0.481 64 S N 0.203 116.003 115.700 0.166 0.000 2.387 64 S HA -0.229 4.237 4.470 -0.006 0.000 0.230 64 S C 2.051 176.713 174.600 0.102 0.000 1.035 64 S CA 1.633 59.908 58.200 0.124 0.000 1.014 64 S CB -1.157 62.100 63.200 0.095 0.000 0.836 64 S HN 0.454 8.764 8.310 -0.000 0.000 0.466 65 I N 1.447 122.072 120.570 0.092 0.000 2.252 65 I HA -0.117 4.049 4.170 -0.006 0.000 0.245 65 I C 2.474 178.630 176.117 0.066 0.000 1.102 65 I CA 1.081 62.426 61.300 0.075 0.000 1.385 65 I CB -0.470 37.598 38.000 0.112 0.000 1.064 65 I HN 0.273 8.483 8.210 -0.000 0.000 0.414 66 L N 0.576 121.848 121.223 0.082 0.000 2.017 66 L HA -0.223 4.113 4.340 -0.006 0.000 0.208 66 L C 2.569 179.428 176.870 -0.018 0.000 1.073 66 L CA 1.608 56.471 54.840 0.038 0.000 0.745 66 L CB -0.690 41.417 42.059 0.081 0.000 0.894 66 L HN 0.178 8.408 8.230 -0.000 0.000 0.432 67 K N 0.003 120.456 120.400 0.090 0.000 2.063 67 K HA -0.246 4.070 4.320 -0.006 0.000 0.208 67 K C 2.082 178.764 176.600 0.136 0.000 1.048 67 K CA 1.648 58.048 56.287 0.189 0.000 0.928 67 K CB -0.160 32.517 32.500 0.294 0.000 0.713 67 K HN 0.308 8.558 8.250 -0.000 0.000 0.442 68 E N 0.905 121.156 120.200 0.086 0.000 2.077 68 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 68 E C 1.582 178.193 176.600 0.018 0.000 0.989 68 E CA 1.224 57.658 56.400 0.057 0.000 0.800 68 E CB 0.285 30.006 29.700 0.036 0.000 0.746 68 E HN 0.055 8.415 8.360 -0.000 0.000 0.452 69 K N 0.120 120.508 120.400 -0.019 0.000 2.137 69 K HA -0.006 4.311 4.320 -0.006 0.000 0.202 69 K C 2.206 178.752 176.600 -0.090 0.000 1.052 69 K CA 0.537 56.794 56.287 -0.049 0.000 0.961 69 K CB -0.322 32.150 32.500 -0.047 0.000 0.741 69 K HN 0.101 8.351 8.250 -0.000 0.000 0.452 70 V N 2.163 121.971 119.914 -0.176 0.000 2.295 70 V HA -0.228 3.888 4.120 -0.006 0.000 0.246 70 V C 2.684 178.719 176.094 -0.099 0.000 1.049 70 V CA 1.847 63.975 62.300 -0.288 0.000 1.024 70 V CB -0.530 30.804 31.823 -0.816 0.000 0.648 70 V HN 0.349 8.539 8.190 -0.000 0.000 0.447 71 R N 0.573 121.091 120.500 0.030 0.000 2.096 71 R HA -0.268 4.068 4.340 -0.006 0.000 0.240 71 R C 2.411 178.760 176.300 0.083 0.000 1.139 71 R CA 2.439 58.638 56.100 0.166 0.000 0.952 71 R CB -0.340 30.070 30.300 0.184 0.000 0.854 71 R HN 0.505 8.775 8.270 -0.000 0.000 0.436 72 K N 0.032 120.449 120.400 0.028 0.000 2.025 72 K HA -0.088 4.228 4.320 -0.006 0.000 0.207 72 K C 2.038 178.628 176.600 -0.017 0.000 1.049 72 K CA 1.561 57.851 56.287 0.005 0.000 0.933 72 K CB 0.035 32.526 32.500 -0.015 0.000 0.714 72 K HN 0.096 8.346 8.250 -0.000 0.000 0.438 73 V N 0.976 120.862 119.914 -0.047 0.000 2.295 73 V HA -0.343 3.773 4.120 -0.006 0.000 0.246 73 V C 2.529 178.573 176.094 -0.083 0.000 1.049 73 V CA 1.793 64.040 62.300 -0.089 0.000 1.024 73 V CB -0.566 31.178 31.823 -0.131 0.000 0.648 73 V HN 0.510 8.700 8.190 -0.000 0.000 0.447 74 C N -0.169 119.132 119.300 0.002 0.000 2.413 74 C HA -0.172 4.285 4.460 -0.006 0.000 0.276 74 C C 2.830 177.878 174.990 0.096 0.000 1.248 74 C CA 1.452 60.536 59.018 0.109 0.000 1.742 74 C CB -0.861 27.062 27.740 0.305 0.000 2.017 74 C HN 0.546 8.776 8.230 -0.000 0.000 0.481 75 K N 0.983 121.433 120.400 0.083 0.000 2.147 75 K HA -0.142 4.174 4.320 -0.006 0.000 0.205 75 K C 1.995 178.632 176.600 0.062 0.000 1.049 75 K CA 1.452 57.790 56.287 0.084 0.000 0.936 75 K CB -0.364 32.173 32.500 0.063 0.000 0.722 75 K HN 0.586 8.836 8.250 -0.000 0.000 0.446 76 Q N -0.397 119.401 119.800 -0.004 0.000 2.167 76 Q HA -0.051 4.285 4.340 -0.006 0.000 0.202 76 Q C 1.887 177.825 176.000 -0.102 0.000 0.970 76 Q CA 1.423 57.195 55.803 -0.050 0.000 0.855 76 Q CB -0.008 28.681 28.738 -0.081 0.000 0.911 76 Q HN 0.285 8.555 8.270 -0.000 0.000 0.438 77 L N 0.034 121.179 121.223 -0.130 0.000 2.202 77 L HA 0.033 4.369 4.340 -0.006 0.000 0.205 77 L C 0.757 177.718 176.870 0.153 0.000 1.083 77 L CA -0.208 54.520 54.840 -0.186 0.000 0.790 77 L CB -0.145 41.516 42.059 -0.663 0.000 0.942 77 L HN 0.172 8.402 8.230 -0.000 0.000 0.452 78 D N 0.016 120.570 120.400 0.256 0.000 2.506 78 D HA -0.124 4.512 4.640 -0.006 0.000 0.234 78 D C 0.560 177.113 176.300 0.421 0.000 1.143 78 D CA 0.744 54.976 54.000 0.385 0.000 0.871 78 D CB 0.126 41.108 40.800 0.303 0.000 1.190 78 D HN 0.193 8.563 8.370 -0.000 0.000 0.459 79 H N 1.111 120.263 119.070 0.136 0.000 2.839 79 H HA -0.223 4.329 4.556 -0.006 0.000 0.298 79 H C -0.571 174.594 175.328 -0.272 0.000 1.224 79 H CA 0.606 56.631 56.048 -0.039 0.000 1.144 79 H CB -1.451 28.261 29.762 -0.083 0.000 1.372 79 H HN 0.522 8.802 8.280 -0.000 0.000 0.408 80 H N -1.145 117.991 119.070 0.110 0.000 2.928 80 H HA 0.326 4.878 4.556 -0.006 0.000 0.371 80 H C -0.673 174.670 175.328 0.024 0.000 1.186 80 H CA -0.695 55.390 56.048 0.060 0.000 1.134 80 H CB 1.114 30.896 29.762 0.033 0.000 1.824 80 H HN 0.142 8.422 8.280 -0.000 0.000 0.554 81 F N 2.215 122.150 119.950 -0.026 0.000 2.438 81 F HA 0.360 4.884 4.527 -0.005 0.000 0.356 81 F C -0.560 175.163 175.800 -0.129 0.000 1.099 81 F CA -0.421 57.468 58.000 -0.184 0.000 1.185 81 F CB 0.177 38.847 39.000 -0.551 0.000 1.115 81 F HN 0.349 8.649 8.300 -0.000 0.000 0.526 82 I N 7.611 127.651 120.570 -0.884 0.000 2.337 82 I HA 0.161 4.328 4.170 -0.006 0.000 0.291 82 I C -0.943 174.665 176.117 -0.848 0.000 1.046 82 I CA -0.560 60.346 61.300 -0.656 0.000 1.324 82 I CB 1.081 38.787 38.000 -0.489 0.000 1.409 82 I HN 0.442 8.652 8.210 -0.000 0.000 0.494 83 L N 10.767 131.716 121.223 -0.457 0.000 2.316 83 L HA 0.594 4.931 4.340 -0.006 0.000 0.280 83 L C -2.461 174.207 176.870 -0.337 0.000 1.006 83 L CA -2.151 52.512 54.840 -0.295 0.000 0.836 83 L CB 1.186 43.183 42.059 -0.102 0.000 1.221 83 L HN 0.244 8.474 8.230 -0.000 0.000 0.418 84 P HA 0.184 4.604 4.420 -0.000 0.000 0.276 84 P C 0.359 177.469 177.300 -0.316 0.000 1.243 84 P CA -0.204 62.708 63.100 -0.313 0.000 0.768 84 P CB 0.960 32.516 31.700 -0.241 0.000 0.856 85 M N 2.468 121.803 119.600 -0.442 0.000 2.349 85 M HA -0.054 4.422 4.480 -0.006 0.000 0.266 85 M C 0.335 176.472 176.300 -0.272 0.000 1.076 85 M CA 1.725 56.729 55.300 -0.493 0.000 1.126 85 M CB -0.174 31.901 32.600 -0.875 0.000 1.392 85 M HN 0.320 8.610 8.290 -0.000 0.000 0.440 86 Y N -1.268 118.948 120.300 -0.141 0.000 2.660 86 Y HA 0.347 4.894 4.550 -0.006 0.000 0.254 86 Y C 0.810 176.629 175.900 -0.135 0.000 1.176 86 Y CA -1.266 56.764 58.100 -0.117 0.000 1.195 86 Y CB -0.341 38.056 38.460 -0.105 0.000 1.190 86 Y HN -0.080 8.200 8.280 -0.000 0.000 0.535 87 S N 1.644 117.329 115.700 -0.025 0.000 2.533 87 S HA 0.002 4.468 4.470 -0.006 0.000 0.282 87 S C 1.044 175.639 174.600 -0.007 0.000 1.304 87 S CA -0.268 57.884 58.200 -0.079 0.000 1.063 87 S CB 0.467 63.622 63.200 -0.076 0.000 0.881 87 S HN 0.502 8.812 8.310 -0.000 0.000 0.493 88 D N 3.118 123.520 120.400 0.003 0.000 2.349 88 D HA -0.048 4.588 4.640 -0.006 0.000 0.224 88 D C 1.208 177.551 176.300 0.071 0.000 1.029 88 D CA 0.616 54.642 54.000 0.044 0.000 0.879 88 D CB -0.295 40.538 40.800 0.054 0.000 0.906 88 D HN 0.398 8.768 8.370 -0.000 0.000 0.528 89 V N -3.105 116.860 119.914 0.085 0.000 3.330 89 V HA 0.387 4.504 4.120 -0.006 0.000 0.309 89 V C 0.034 176.192 176.094 0.106 0.000 1.481 89 V CA -0.562 61.803 62.300 0.108 0.000 1.068 89 V CB -0.408 31.507 31.823 0.153 0.000 0.935 89 V HN -0.022 8.168 8.190 -0.000 0.000 0.453 90 L N 1.853 123.127 121.223 0.085 0.000 2.346 90 L HA 0.606 4.942 4.340 -0.006 0.000 0.276 90 L C -0.458 176.453 176.870 0.069 0.000 1.006 90 L CA -0.395 54.502 54.840 0.095 0.000 0.817 90 L CB 1.895 43.999 42.059 0.076 0.000 1.272 90 L HN 0.118 8.348 8.230 -0.000 0.000 0.421 91 N N 4.100 122.848 118.700 0.079 0.000 2.485 91 N HA 0.396 5.133 4.740 -0.006 0.000 0.243 91 N C -1.122 174.429 175.510 0.070 0.000 0.987 91 N CA -0.307 52.782 53.050 0.064 0.000 0.940 91 N CB 0.876 39.399 38.487 0.060 0.000 1.122 91 N HN 0.500 8.880 8.380 -0.000 0.000 0.509 92 I N 2.902 123.503 120.570 0.051 0.000 2.312 92 I HA 0.220 4.386 4.170 -0.006 0.000 0.290 92 I C 0.186 176.359 176.117 0.094 0.000 1.008 92 I CA -0.466 60.865 61.300 0.052 0.000 1.226 92 I CB 1.245 39.219 38.000 -0.044 0.000 1.371 92 I HN 0.259 8.469 8.210 -0.000 0.000 0.468 93 Q N 5.425 125.309 119.800 0.139 0.000 2.345 93 Q HA 0.435 4.772 4.340 -0.006 0.000 0.268 93 Q C -0.975 175.154 176.000 0.215 0.000 1.054 93 Q CA -0.846 55.041 55.803 0.141 0.000 0.835 93 Q CB 2.567 31.357 28.738 0.087 0.000 1.339 93 Q HN 0.486 8.755 8.270 -0.000 0.000 0.447 94 E N 1.540 121.842 120.200 0.170 0.000 2.115 94 E HA 0.322 4.668 4.350 -0.006 0.000 0.282 94 E C -1.134 175.485 176.600 0.032 0.000 0.987 94 E CA -0.378 56.087 56.400 0.109 0.000 0.797 94 E CB 1.483 31.237 29.700 0.089 0.000 1.086 94 E HN 0.169 8.529 8.360 -0.000 0.000 0.397 95 V N 5.290 125.202 119.914 -0.005 0.000 2.409 95 V HA 0.115 4.231 4.120 -0.006 0.000 0.290 95 V C 0.455 176.523 176.094 -0.044 0.000 1.017 95 V CA -0.758 61.533 62.300 -0.015 0.000 0.841 95 V CB 0.843 32.662 31.823 -0.007 0.000 1.003 95 V HN 0.761 8.951 8.190 -0.000 0.000 0.426 96 N N 3.730 122.406 118.700 -0.040 0.000 1.276 96 N HA -0.252 4.485 4.740 -0.006 0.000 0.137 96 N C 0.502 175.965 175.510 -0.078 0.000 0.642 96 N CA 2.100 55.122 53.050 -0.047 0.000 0.986 96 N CB -0.506 37.959 38.487 -0.037 0.000 1.277 96 N HN 0.778 9.158 8.380 -0.000 0.000 0.495 97 D N 1.934 122.285 120.400 -0.082 0.000 2.463 97 D HA 0.238 4.875 4.640 -0.006 0.000 0.224 97 D C -0.371 175.833 176.300 -0.160 0.000 1.174 97 D CA 0.051 53.981 54.000 -0.116 0.000 0.829 97 D CB -0.304 40.453 40.800 -0.072 0.000 0.993 97 D HN 0.247 8.617 8.370 -0.000 0.000 0.497 98 N N -0.252 118.352 118.700 -0.160 0.000 2.402 98 N HA 0.395 5.132 4.740 -0.006 0.000 0.294 98 N C -0.961 174.423 175.510 -0.210 0.000 1.203 98 N CA -0.475 52.490 53.050 -0.142 0.000 0.838 98 N CB 1.077 39.538 38.487 -0.044 0.000 1.306 98 N HN -0.208 8.172 8.380 -0.000 0.000 0.510 99 F N 0.613 120.602 119.950 0.065 0.000 2.410 99 F HA 0.385 4.909 4.527 -0.005 0.000 0.349 99 F C 0.805 176.607 175.800 0.003 0.000 1.117 99 F CA -0.646 57.390 58.000 0.060 0.000 1.104 99 F CB 1.030 40.103 39.000 0.122 0.000 1.122 99 F HN 0.122 8.422 8.300 -0.000 0.000 0.483 100 K N 4.956 125.470 120.400 0.189 0.000 2.240 100 K HA 0.636 4.953 4.320 -0.006 0.000 0.271 100 K C -1.196 175.464 176.600 0.101 0.000 1.018 100 K CA -0.328 56.001 56.287 0.069 0.000 0.874 100 K CB 0.719 33.239 32.500 0.033 0.000 1.098 100 K HN 0.655 8.905 8.250 -0.000 0.000 0.458 101 I N 3.637 124.261 120.570 0.091 0.000 2.406 101 I HA 0.217 4.383 4.170 -0.006 0.000 0.290 101 I C -0.531 175.700 176.117 0.190 0.000 0.999 101 I CA -0.724 60.674 61.300 0.164 0.000 1.124 101 I CB 2.182 40.324 38.000 0.238 0.000 1.289 101 I HN 0.556 8.766 8.210 -0.000 0.000 0.441 102 T N 4.690 119.331 114.554 0.146 0.000 2.779 102 T HA 0.395 4.742 4.350 -0.006 0.000 0.280 102 T C -0.210 174.570 174.700 0.134 0.000 0.987 102 T CA -0.395 61.773 62.100 0.113 0.000 0.966 102 T CB 1.044 69.945 68.868 0.055 0.000 0.933 102 T HN 0.513 8.753 8.240 -0.000 0.000 0.442 103 C N 1.866 121.243 119.300 0.129 0.000 2.328 103 C HA 0.304 4.761 4.460 -0.006 0.000 0.378 103 C C 2.199 177.225 174.990 0.061 0.000 1.249 103 C CA -0.737 58.353 59.018 0.120 0.000 2.204 103 C CB 0.495 28.304 27.740 0.115 0.000 2.218 103 C HN 0.959 9.189 8.230 -0.000 0.000 0.564 104 E N 0.866 121.099 120.200 0.055 0.000 2.204 104 E HA -0.184 4.163 4.350 -0.006 0.000 0.194 104 E C 0.888 177.495 176.600 0.012 0.000 0.989 104 E CA 1.352 57.774 56.400 0.037 0.000 0.824 104 E CB -0.129 29.598 29.700 0.046 0.000 0.756 104 E HN 0.741 9.101 8.360 -0.000 0.000 0.477 105 D N -0.530 119.865 120.400 -0.009 0.000 2.328 105 D HA -0.044 4.593 4.640 -0.006 0.000 0.226 105 D C -0.201 176.077 176.300 -0.037 0.000 1.066 105 D CA 0.063 54.045 54.000 -0.030 0.000 0.861 105 D CB -0.435 40.331 40.800 -0.058 0.000 0.912 105 D HN 0.112 8.482 8.370 -0.000 0.000 0.521 106 N N -1.405 117.280 118.700 -0.024 0.000 2.909 106 N HA -0.180 4.556 4.740 -0.006 0.000 0.242 106 N C -0.809 174.662 175.510 -0.066 0.000 0.975 106 N CA 0.822 53.852 53.050 -0.033 0.000 0.921 106 N CB -1.474 36.992 38.487 -0.034 0.000 1.112 106 N HN 0.053 8.433 8.380 -0.000 0.000 0.581 107 S N 0.727 116.376 115.700 -0.085 0.000 2.558 107 S HA 0.085 4.552 4.470 -0.006 0.000 0.288 107 S C 0.292 174.793 174.600 -0.164 0.000 1.318 107 S CA 0.187 58.285 58.200 -0.170 0.000 1.056 107 S CB 1.251 64.340 63.200 -0.186 0.000 0.853 107 S HN 0.221 8.531 8.310 -0.000 0.000 0.505 108 E N 1.306 121.302 120.200 -0.341 0.000 2.272 108 E HA 0.493 4.839 4.350 -0.006 0.000 0.269 108 E C -1.809 174.471 176.600 -0.532 0.000 0.877 108 E CA -0.555 55.689 56.400 -0.260 0.000 0.755 108 E CB 1.012 30.603 29.700 -0.181 0.000 1.192 108 E HN 0.625 8.985 8.360 -0.000 0.000 0.422 109 Y N 0.809 120.979 120.300 -0.216 0.000 2.545 109 Y HA 0.509 5.056 4.550 -0.005 0.000 0.348 109 Y C -0.167 175.427 175.900 -0.509 0.000 1.002 109 Y CA -0.833 57.019 58.100 -0.414 0.000 1.039 109 Y CB 2.573 40.738 38.460 -0.491 0.000 1.271 109 Y HN 0.351 8.631 8.280 -0.000 0.000 0.467 110 S N 2.228 117.604 115.700 -0.541 0.000 2.614 110 S HA 0.793 5.259 4.470 -0.006 0.000 0.275 110 S C -1.920 172.354 174.600 -0.544 0.000 1.161 110 S CA -0.507 57.426 58.200 -0.445 0.000 0.969 110 S CB 0.257 63.341 63.200 -0.193 0.000 1.059 110 S HN 0.427 8.737 8.310 -0.000 0.000 0.482 111 F N 2.957 122.924 119.950 0.028 0.000 2.576 111 F HA 0.569 5.093 4.527 -0.006 0.000 0.313 111 F C -2.439 173.377 175.800 0.027 0.000 1.078 111 F CA -2.396 55.611 58.000 0.012 0.000 0.921 111 F CB 1.129 40.113 39.000 -0.027 0.000 1.232 111 F HN 0.292 8.592 8.300 -0.000 0.000 0.459 112 P HA 0.078 4.498 4.420 -0.000 0.000 0.264 112 P C 0.256 177.614 177.300 0.097 0.000 1.193 112 P CA 0.059 63.214 63.100 0.090 0.000 0.763 112 P CB 0.683 32.431 31.700 0.081 0.000 0.810 113 K N 2.866 123.210 120.400 -0.095 0.000 2.113 113 K HA -0.184 4.132 4.320 -0.006 0.000 0.208 113 K C 1.853 178.512 176.600 0.098 0.000 1.047 113 K CA 1.312 57.481 56.287 -0.196 0.000 0.928 113 K CB -0.121 32.036 32.500 -0.571 0.000 0.716 113 K HN 0.339 8.589 8.250 -0.000 0.000 0.446 114 R N 1.062 121.606 120.500 0.073 0.000 2.189 114 R HA -0.093 4.243 4.340 -0.006 0.000 0.223 114 R C 0.888 177.325 176.300 0.228 0.000 1.092 114 R CA 1.150 57.330 56.100 0.133 0.000 0.989 114 R CB -0.232 30.119 30.300 0.085 0.000 0.876 114 R HN 0.271 8.541 8.270 -0.000 0.000 0.457 115 D N -0.855 119.669 120.400 0.206 0.000 2.363 115 D HA -0.004 4.632 4.640 -0.006 0.000 0.220 115 D C 0.048 176.544 176.300 0.327 0.000 0.994 115 D CA 0.464 54.584 54.000 0.200 0.000 0.890 115 D CB 0.206 41.078 40.800 0.121 0.000 0.906 115 D HN 0.083 8.453 8.370 -0.000 0.000 0.530 116 C N 0.330 119.849 119.300 0.366 0.000 2.435 116 C HA 0.665 5.122 4.460 -0.006 0.000 0.333 116 C C 0.015 175.102 174.990 0.162 0.000 1.202 116 C CA -1.182 58.036 59.018 0.333 0.000 1.830 116 C CB 1.431 29.449 27.740 0.463 0.000 2.326 116 C HN 0.135 8.366 8.230 -0.000 0.000 0.507 117 V N 1.296 121.203 119.914 -0.011 0.000 2.378 117 V HA 0.492 4.608 4.120 -0.006 0.000 0.288 117 V C -0.612 175.358 176.094 -0.206 0.000 1.016 117 V CA -0.398 61.791 62.300 -0.186 0.000 0.840 117 V CB 1.076 32.699 31.823 -0.334 0.000 0.994 117 V HN 0.903 9.093 8.190 -0.000 0.000 0.431 118 Q N 4.856 124.541 119.800 -0.192 0.000 2.294 118 Q HA 0.543 4.880 4.340 -0.006 0.000 0.257 118 Q C -0.985 174.800 176.000 -0.359 0.000 0.955 118 Q CA -0.426 55.212 55.803 -0.275 0.000 0.936 118 Q CB 1.815 30.417 28.738 -0.227 0.000 1.188 118 Q HN 0.686 8.956 8.270 -0.000 0.000 0.420 119 I N 4.881 125.167 120.570 -0.473 0.000 2.474 119 I HA 0.267 4.434 4.170 -0.006 0.000 0.294 119 I C -2.132 173.615 176.117 -0.618 0.000 1.005 119 I CA -3.014 57.891 61.300 -0.658 0.000 1.113 119 I CB 1.494 39.005 38.000 -0.814 0.000 1.289 119 I HN 0.377 8.587 8.210 -0.000 0.000 0.436 120 P HA 0.230 4.650 4.420 -0.000 0.000 0.226 120 P C -0.479 176.639 177.300 -0.302 0.000 1.783 120 P CA 0.278 63.034 63.100 -0.573 0.000 0.980 120 P CB -0.419 31.170 31.700 -0.184 0.000 1.967 121 I N -3.000 117.364 120.570 -0.343 0.000 3.108 121 I HA 0.453 4.620 4.170 -0.006 0.000 0.312 121 I C 0.701 176.749 176.117 -0.116 0.000 1.095 121 I CA -1.470 59.754 61.300 -0.127 0.000 1.000 121 I CB 2.453 40.367 38.000 -0.144 0.000 1.229 121 I HN -0.313 7.897 8.210 -0.000 0.000 0.454 122 K N -0.068 120.279 120.400 -0.088 0.000 2.242 122 K HA 0.221 4.537 4.320 -0.006 0.000 0.200 122 K C -0.546 175.738 176.600 -0.527 0.000 1.050 122 K CA 0.552 56.665 56.287 -0.289 0.000 0.981 122 K CB 0.105 32.381 32.500 -0.374 0.000 0.795 122 K HN 0.637 8.887 8.250 -0.000 0.000 0.477 123 H N -0.981 118.102 119.070 0.021 0.000 2.771 123 H HA 0.107 4.659 4.556 -0.006 0.000 0.361 123 H C -0.485 174.850 175.328 0.011 0.000 1.108 123 H CA -0.744 55.333 56.048 0.048 0.000 1.201 123 H CB 1.754 31.585 29.762 0.115 0.000 1.681 123 H HN -0.063 8.217 8.280 -0.000 0.000 0.534 124 S N 1.003 116.778 115.700 0.125 0.000 3.227 124 S HA 0.082 4.549 4.470 -0.006 0.000 0.249 124 S C 0.349 175.073 174.600 0.207 0.000 1.322 124 S CA -0.560 57.691 58.200 0.085 0.000 1.253 124 S CB -0.970 62.261 63.200 0.051 0.000 1.076 124 S HN 0.591 8.901 8.310 -0.000 0.000 0.471 125 S N 0.354 116.172 115.700 0.197 0.000 2.617 125 S HA 0.284 4.751 4.470 -0.006 0.000 0.269 125 S C 1.218 175.890 174.600 0.120 0.000 1.292 125 S CA -0.451 57.858 58.200 0.180 0.000 1.010 125 S CB 0.647 63.927 63.200 0.133 0.000 0.944 125 S HN 0.313 8.623 8.310 -0.000 0.000 0.536 126 T N 1.835 116.462 114.554 0.122 0.000 2.720 126 T HA -0.119 4.227 4.350 -0.006 0.000 0.268 126 T C 1.496 176.243 174.700 0.079 0.000 1.037 126 T CA 2.105 64.272 62.100 0.112 0.000 1.144 126 T CB -0.559 68.359 68.868 0.083 0.000 0.864 126 T HN 0.770 9.010 8.240 -0.000 0.000 0.444 127 E N 1.083 121.319 120.200 0.060 0.000 2.058 127 E HA -0.115 4.231 4.350 -0.006 0.000 0.194 127 E C 2.351 178.980 176.600 0.048 0.000 0.997 127 E CA 1.187 57.613 56.400 0.043 0.000 0.801 127 E CB -0.119 29.596 29.700 0.025 0.000 0.746 127 E HN 0.576 8.936 8.360 -0.000 0.000 0.450 128 E N -0.054 120.183 120.200 0.062 0.000 2.158 128 E HA -0.072 4.274 4.350 -0.006 0.000 0.191 128 E C 2.128 178.762 176.600 0.055 0.000 0.982 128 E CA 0.474 56.912 56.400 0.064 0.000 0.823 128 E CB -0.025 29.728 29.700 0.088 0.000 0.766 128 E HN 0.262 8.622 8.360 -0.000 0.000 0.468 129 I N 1.035 121.628 120.570 0.039 0.000 2.226 129 I HA -0.205 3.962 4.170 -0.006 0.000 0.245 129 I C 2.539 178.707 176.117 0.085 0.000 1.100 129 I CA 1.233 62.553 61.300 0.032 0.000 1.374 129 I CB -0.506 37.478 38.000 -0.027 0.000 1.057 129 I HN 0.155 8.365 8.210 -0.000 0.000 0.413 130 G N 0.995 109.838 108.800 0.072 0.000 2.446 130 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.217 130 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.217 130 G C 1.710 176.622 174.900 0.021 0.000 1.168 130 G CA 0.537 45.669 45.100 0.053 0.000 0.771 130 G HN 0.256 8.546 8.290 -0.000 0.000 0.551 131 L N -0.924 120.315 121.223 0.027 0.000 2.012 131 L HA -0.131 4.205 4.340 -0.006 0.000 0.210 131 L C 2.607 179.485 176.870 0.014 0.000 1.073 131 L CA 1.594 56.438 54.840 0.007 0.000 0.748 131 L CB -0.518 41.553 42.059 0.019 0.000 0.891 131 L HN 0.342 8.572 8.230 -0.000 0.000 0.431 132 Y N 0.715 120.977 120.300 -0.065 0.000 2.128 132 Y HA -0.272 4.274 4.550 -0.006 0.000 0.284 132 Y C 2.383 178.223 175.900 -0.099 0.000 1.154 132 Y CA 1.619 59.666 58.100 -0.088 0.000 1.149 132 Y CB -0.245 38.144 38.460 -0.119 0.000 0.976 132 Y HN 0.017 8.297 8.280 -0.000 0.000 0.505 133 I N -0.636 119.814 120.570 -0.199 0.000 2.315 133 I HA -0.266 3.901 4.170 -0.006 0.000 0.248 133 I C 2.307 178.285 176.117 -0.232 0.000 1.117 133 I CA 1.066 62.204 61.300 -0.270 0.000 1.404 133 I CB -0.438 37.507 38.000 -0.092 0.000 1.071 133 I HN 0.323 8.533 8.210 -0.000 0.000 0.419 134 L N 1.385 122.517 121.223 -0.152 0.000 1.989 134 L HA -0.279 4.058 4.340 -0.006 0.000 0.211 134 L C 2.116 178.888 176.870 -0.163 0.000 1.071 134 L CA 2.202 56.961 54.840 -0.135 0.000 0.749 134 L CB -0.997 41.000 42.059 -0.103 0.000 0.890 134 L HN 0.235 8.465 8.230 -0.000 0.000 0.431 135 N N -1.429 117.159 118.700 -0.185 0.000 2.120 135 N HA -0.218 4.518 4.740 -0.006 0.000 0.188 135 N C 1.845 177.216 175.510 -0.232 0.000 1.024 135 N CA 1.354 54.296 53.050 -0.181 0.000 0.852 135 N CB -0.054 38.340 38.487 -0.154 0.000 1.003 135 N HN 0.406 8.786 8.380 -0.000 0.000 0.424 136 Q N 0.172 119.745 119.800 -0.378 0.000 2.084 136 Q HA -0.078 4.259 4.340 -0.006 0.000 0.202 136 Q C 2.248 178.115 176.000 -0.222 0.000 0.978 136 Q CA 0.869 56.457 55.803 -0.358 0.000 0.844 136 Q CB -0.421 27.985 28.738 -0.554 0.000 0.898 136 Q HN 0.501 8.771 8.270 -0.000 0.000 0.426 137 L N 0.102 121.204 121.223 -0.201 0.000 2.046 137 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 137 L C 2.377 179.188 176.870 -0.098 0.000 1.077 137 L CA 0.847 55.604 54.840 -0.138 0.000 0.747 137 L CB -0.360 41.620 42.059 -0.131 0.000 0.896 137 L HN 0.180 8.410 8.230 -0.000 0.000 0.432 138 I N -0.524 119.987 120.570 -0.099 0.000 2.286 138 I HA -0.277 3.890 4.170 -0.006 0.000 0.248 138 I C 2.414 178.501 176.117 -0.050 0.000 1.115 138 I CA 1.272 62.533 61.300 -0.065 0.000 1.392 138 I CB -0.222 37.736 38.000 -0.070 0.000 1.065 138 I HN 0.304 8.514 8.210 -0.000 0.000 0.418 139 E N 0.400 120.556 120.200 -0.072 0.000 2.072 139 E HA -0.192 4.154 4.350 -0.006 0.000 0.191 139 E C 2.109 178.679 176.600 -0.049 0.000 0.985 139 E CA 0.883 57.248 56.400 -0.058 0.000 0.801 139 E CB 0.004 29.658 29.700 -0.077 0.000 0.750 139 E HN 0.427 8.787 8.360 -0.000 0.000 0.452 140 E N 0.633 120.794 120.200 -0.065 0.000 2.072 140 E HA -0.139 4.208 4.350 -0.006 0.000 0.191 140 E C 2.205 178.784 176.600 -0.034 0.000 0.985 140 E CA 0.784 57.150 56.400 -0.057 0.000 0.801 140 E CB -0.098 29.558 29.700 -0.073 0.000 0.750 140 E HN 0.340 8.700 8.360 -0.000 0.000 0.452 141 I N 0.471 121.034 120.570 -0.011 0.000 2.439 141 I HA -0.152 4.014 4.170 -0.006 0.000 0.251 141 I C -0.075 176.105 176.117 0.105 0.000 1.139 141 I CA 0.522 61.853 61.300 0.052 0.000 1.438 141 I CB -0.067 37.981 38.000 0.081 0.000 1.085 141 I HN 0.058 8.268 8.210 -0.000 0.000 0.427 142 D N -1.125 119.314 120.400 0.066 0.000 8.644 142 D HA -0.141 4.496 4.640 -0.006 0.000 0.260 142 D C 0.201 176.561 176.300 0.100 0.000 2.405 142 D CA -0.010 54.035 54.000 0.075 0.000 2.292 142 D CB -0.204 40.644 40.800 0.081 0.000 0.893 142 D HN 0.000 8.370 8.370 -0.000 0.000 0.594 143 L N 6.140 127.391 121.223 0.047 0.000 2.046 143 L HA 0.229 4.565 4.340 -0.006 0.000 0.208 143 L C -0.989 175.902 176.870 0.035 0.000 1.077 143 L CA 1.893 56.749 54.840 0.027 0.000 0.747 143 L CB -1.010 41.052 42.059 0.005 0.000 0.896 143 L HN 0.523 8.753 8.230 -0.000 0.000 0.432 144 P HA -0.208 4.212 4.420 -0.000 0.000 0.215 144 P C 1.698 179.049 177.300 0.086 0.000 1.153 144 P CA 1.435 64.568 63.100 0.055 0.000 0.853 144 P CB -0.269 31.467 31.700 0.061 0.000 0.788 145 F N 0.204 120.146 119.950 -0.012 0.000 2.134 145 F HA -0.144 4.381 4.527 -0.004 0.000 0.299 145 F C 1.993 177.787 175.800 -0.009 0.000 1.097 145 F CA 1.316 59.311 58.000 -0.010 0.000 1.264 145 F CB -1.069 37.924 39.000 -0.011 0.000 1.001 145 F HN -0.262 8.038 8.300 -0.000 0.000 0.479 146 L N 0.270 121.424 121.223 -0.114 0.000 2.043 146 L HA -0.279 4.057 4.340 -0.006 0.000 0.212 146 L C 2.549 179.306 176.870 -0.188 0.000 1.075 146 L CA 1.717 56.442 54.840 -0.192 0.000 0.752 146 L CB -0.684 41.341 42.059 -0.058 0.000 0.891 146 L HN 0.064 8.294 8.230 -0.000 0.000 0.432 147 K N -0.633 119.702 120.400 -0.108 0.000 2.211 147 K HA -0.126 4.191 4.320 -0.006 0.000 0.203 147 K C 2.112 178.649 176.600 -0.104 0.000 1.050 147 K CA 1.734 57.972 56.287 -0.082 0.000 0.945 147 K CB -0.191 32.286 32.500 -0.038 0.000 0.732 147 K HN 0.514 8.764 8.250 -0.000 0.000 0.451 148 T N -0.818 113.654 114.554 -0.137 0.000 2.915 148 T HA -0.045 4.301 4.350 -0.006 0.000 0.269 148 T C 1.687 176.276 174.700 -0.184 0.000 1.071 148 T CA 0.579 62.602 62.100 -0.128 0.000 1.132 148 T CB 0.036 68.856 68.868 -0.079 0.000 0.878 148 T HN -0.013 8.227 8.240 -0.000 0.000 0.479 149 R N 1.470 121.790 120.500 -0.299 0.000 2.310 149 R HA 0.192 4.528 4.340 -0.006 0.000 0.202 149 R C 1.769 177.978 176.300 -0.153 0.000 0.933 149 R CA 0.814 56.757 56.100 -0.261 0.000 1.054 149 R CB -0.586 29.477 30.300 -0.395 0.000 0.985 149 R HN 0.826 9.096 8.270 -0.000 0.000 0.489 150 S N -2.113 113.513 115.700 -0.123 0.000 3.171 150 S HA -0.139 4.328 4.470 -0.006 0.000 0.279 150 S C 0.272 174.837 174.600 -0.058 0.000 1.294 150 S CA 0.637 58.792 58.200 -0.074 0.000 1.077 150 S CB -2.372 60.793 63.200 -0.057 0.000 1.298 150 S HN 0.001 8.311 8.310 -0.000 0.000 0.666 151 V N 3.397 123.266 119.914 -0.075 0.000 2.540 151 V HA 0.313 4.430 4.120 -0.006 0.000 0.297 151 V C 1.453 177.542 176.094 -0.008 0.000 1.024 151 V CA 0.693 62.970 62.300 -0.039 0.000 1.105 151 V CB 0.442 32.231 31.823 -0.056 0.000 0.938 151 V HN 0.831 9.021 8.190 -0.000 0.000 0.482 152 N N 3.163 121.883 118.700 0.033 0.000 2.170 152 N HA 0.090 4.826 4.740 -0.006 0.000 0.222 152 N C -0.656 174.939 175.510 0.142 0.000 1.218 152 N CA -0.221 52.865 53.050 0.059 0.000 0.889 152 N CB 0.418 38.931 38.487 0.043 0.000 1.083 152 N HN 0.605 8.985 8.380 -0.000 0.000 0.520 153 Y N 0.619 120.909 120.300 -0.017 0.000 2.442 153 Y HA 0.570 5.118 4.550 -0.003 0.000 0.330 153 Y C -1.847 174.053 175.900 0.000 0.000 1.100 153 Y CA -0.919 57.177 58.100 -0.007 0.000 1.034 153 Y CB 1.395 39.838 38.460 -0.029 0.000 1.285 153 Y HN -0.144 8.136 8.280 -0.000 0.000 0.440 154 M N 5.364 124.720 119.600 -0.407 0.000 2.393 154 M HA 0.397 4.874 4.480 -0.006 0.000 0.299 154 M C -1.409 174.625 176.300 -0.444 0.000 1.103 154 M CA -0.510 54.617 55.300 -0.290 0.000 0.910 154 M CB 2.171 34.678 32.600 -0.155 0.000 1.659 154 M HN 0.837 9.127 8.290 -0.000 0.000 0.445 155 E N 2.421 122.471 120.200 -0.251 0.000 2.304 155 E HA 0.606 4.952 4.350 -0.006 0.000 0.277 155 E C -2.056 174.520 176.600 -0.041 0.000 0.898 155 E CA -0.494 55.814 56.400 -0.153 0.000 0.764 155 E CB 2.724 32.388 29.700 -0.059 0.000 1.216 155 E HN 0.477 8.837 8.360 -0.000 0.000 0.419 156 V N 3.197 123.096 119.914 -0.025 0.000 2.495 156 V HA 0.445 4.561 4.120 -0.006 0.000 0.298 156 V C -0.380 175.732 176.094 0.030 0.000 1.031 156 V CA -0.437 61.861 62.300 -0.004 0.000 0.871 156 V CB 2.103 33.910 31.823 -0.026 0.000 0.988 156 V HN 0.751 8.941 8.190 -0.000 0.000 0.432 157 T N 4.359 118.941 114.554 0.047 0.000 2.779 157 T HA 0.605 4.951 4.350 -0.006 0.000 0.280 157 T C -0.547 174.197 174.700 0.072 0.000 0.987 157 T CA -0.339 61.796 62.100 0.058 0.000 0.966 157 T CB 1.538 70.442 68.868 0.060 0.000 0.933 157 T HN 0.336 8.576 8.240 -0.000 0.000 0.442 158 V N 3.709 123.669 119.914 0.078 0.000 2.495 158 V HA 0.619 4.735 4.120 -0.006 0.000 0.298 158 V C 0.072 176.208 176.094 0.071 0.000 1.031 158 V CA -0.886 61.477 62.300 0.106 0.000 0.871 158 V CB 1.893 33.809 31.823 0.154 0.000 0.988 158 V HN 1.033 9.223 8.190 -0.000 0.000 0.432 159 S N 2.287 118.011 115.700 0.040 0.000 2.454 159 S HA 0.465 4.932 4.470 -0.006 0.000 0.306 159 S C 0.433 174.960 174.600 -0.121 0.000 1.100 159 S CA -0.673 57.510 58.200 -0.028 0.000 1.087 159 S CB 1.902 65.079 63.200 -0.039 0.000 1.019 159 S HN 0.730 9.040 8.310 -0.000 0.000 0.480 160 E N 1.629 121.690 120.200 -0.232 0.000 2.107 160 E HA -0.016 4.331 4.350 -0.006 0.000 0.191 160 E C 0.681 176.959 176.600 -0.537 0.000 0.982 160 E CA 1.040 57.062 56.400 -0.631 0.000 0.809 160 E CB 0.217 29.516 29.700 -0.668 0.000 0.756 160 E HN 0.864 9.224 8.360 -0.000 0.000 0.459 161 S N -1.910 113.627 115.700 -0.272 0.000 2.656 161 S HA 0.272 4.739 4.470 -0.006 0.000 0.273 161 S C -2.521 172.025 174.600 -0.090 0.000 1.168 161 S CA -1.219 56.893 58.200 -0.146 0.000 0.817 161 S CB 1.462 64.611 63.200 -0.086 0.000 1.146 161 S HN -0.276 8.034 8.310 -0.000 0.000 0.475 162 P HA -0.047 4.373 4.420 -0.000 0.000 0.219 162 P C 1.207 178.489 177.300 -0.031 0.000 1.146 162 P CA 1.633 64.711 63.100 -0.037 0.000 0.808 162 P CB -0.127 31.557 31.700 -0.026 0.000 0.779 163 S N -2.234 113.446 115.700 -0.033 0.000 2.556 163 S HA 0.076 4.542 4.470 -0.006 0.000 0.216 163 S C 0.493 175.079 174.600 -0.025 0.000 0.970 163 S CA -0.444 57.742 58.200 -0.023 0.000 0.912 163 S CB -0.614 62.577 63.200 -0.016 0.000 0.790 163 S HN 0.260 8.570 8.310 -0.000 0.000 0.504 164 Q N 0.716 120.493 119.800 -0.039 0.000 2.263 164 Q HA 0.600 4.937 4.340 -0.006 0.000 0.262 164 Q C -1.779 174.200 176.000 -0.036 0.000 0.984 164 Q CA -0.827 54.955 55.803 -0.035 0.000 0.813 164 Q CB 1.704 30.419 28.738 -0.040 0.000 1.299 164 Q HN 0.131 8.401 8.270 -0.000 0.000 0.428 165 K N 1.072 121.465 120.400 -0.012 0.000 2.469 165 K HA 0.877 5.194 4.320 -0.006 0.000 0.254 165 K C -1.381 175.230 176.600 0.017 0.000 0.939 165 K CA -0.939 55.351 56.287 0.004 0.000 0.812 165 K CB 2.523 35.030 32.500 0.012 0.000 1.301 165 K HN 0.680 8.930 8.250 -0.000 0.000 0.433 166 A N 1.224 124.062 122.820 0.031 0.000 2.365 166 A HA 0.700 5.017 4.320 -0.006 0.000 0.318 166 A C -0.916 176.694 177.584 0.043 0.000 1.091 166 A CA -0.598 51.459 52.037 0.035 0.000 0.763 166 A CB 1.526 20.548 19.000 0.036 0.000 1.248 166 A HN 0.531 8.681 8.150 -0.000 0.000 0.442 167 T N 1.758 116.339 114.554 0.046 0.000 2.841 167 T HA 0.611 4.957 4.350 -0.006 0.000 0.285 167 T C -0.386 174.348 174.700 0.057 0.000 0.991 167 T CA -0.348 61.788 62.100 0.059 0.000 0.966 167 T CB 1.118 70.032 68.868 0.078 0.000 0.962 167 T HN 1.426 9.666 8.240 -0.000 0.000 0.438 168 V N 1.202 121.137 119.914 0.034 0.000 2.914 168 V HA 0.839 4.956 4.120 -0.006 0.000 0.314 168 V C -0.801 175.280 176.094 -0.020 0.000 1.084 168 V CA -0.997 61.290 62.300 -0.022 0.000 0.963 168 V CB 2.111 33.900 31.823 -0.057 0.000 1.025 168 V HN 1.079 9.269 8.190 -0.000 0.000 0.432 169 H N 1.939 120.953 119.070 -0.093 0.000 2.985 169 H HA 0.744 5.297 4.556 -0.006 0.000 0.360 169 H C -1.503 173.708 175.328 -0.196 0.000 1.221 169 H CA -1.094 54.815 56.048 -0.232 0.000 1.121 169 H CB 2.675 32.246 29.762 -0.319 0.000 1.854 169 H HN 0.888 9.168 8.280 -0.000 0.000 0.551 170 R N 1.668 122.092 120.500 -0.126 0.000 2.564 170 R HA 0.223 4.559 4.340 -0.006 0.000 0.284 170 R C -1.368 174.919 176.300 -0.021 0.000 1.031 170 R CA -0.778 55.288 56.100 -0.057 0.000 0.904 170 R CB 1.596 31.844 30.300 -0.088 0.000 1.199 170 R HN 0.711 8.981 8.270 -0.000 0.000 0.443 171 N N 5.725 124.485 118.700 0.100 0.000 2.430 171 N HA 0.213 4.950 4.740 -0.006 0.000 0.265 171 N C 0.135 175.677 175.510 0.053 0.000 1.100 171 N CA 0.049 53.171 53.050 0.121 0.000 0.961 171 N CB 1.131 39.711 38.487 0.155 0.000 1.075 171 N HN 0.497 8.877 8.380 -0.000 0.000 0.478 172 I N 0.000 120.594 120.570 0.040 0.000 2.984 172 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 172 I CA 0.000 61.309 61.300 0.014 0.000 1.566 172 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 172 I HN 0.000 8.210 8.210 -0.000 0.000 0.494