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 1p64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNFAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 175.728 176.300 -0.954 0.000 1.140 1 M CA 0.000 54.783 55.300 -0.862 0.000 0.988 1 M CB 0.000 31.796 32.600 -1.340 0.000 1.302 2 N N 2.385 120.593 118.700 -0.820 0.000 3.020 2 N HA 0.459 5.198 4.740 -0.002 0.000 0.248 2 N C -0.110 175.217 175.510 -0.306 0.000 1.480 2 N CA -0.732 52.072 53.050 -0.409 0.000 0.874 2 N CB 0.239 38.668 38.487 -0.096 0.000 1.433 2 N HN 0.535 8.915 8.380 -0.000 0.000 0.530 3 I N -0.325 120.208 120.570 -0.062 0.000 2.248 3 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 3 I C 1.059 177.047 176.117 -0.216 0.000 1.107 3 I CA 1.549 62.770 61.300 -0.132 0.000 1.373 3 I CB -0.515 37.383 38.000 -0.171 0.000 1.055 3 I HN 0.608 8.818 8.210 -0.000 0.000 0.418 4 F N 0.767 120.626 119.950 -0.152 0.000 2.163 4 F HA -0.097 4.429 4.527 -0.002 0.000 0.297 4 F C 2.500 178.319 175.800 0.032 0.000 1.094 4 F CA 1.532 59.488 58.000 -0.074 0.000 1.290 4 F CB -0.635 38.305 39.000 -0.101 0.000 1.017 4 F HN 0.108 8.408 8.300 -0.000 0.000 0.483 5 E N -0.208 120.032 120.200 0.067 0.000 2.150 5 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 5 E C 2.191 178.721 176.600 -0.117 0.000 0.985 5 E CA 0.961 57.339 56.400 -0.035 0.000 0.814 5 E CB -0.214 29.390 29.700 -0.160 0.000 0.752 5 E HN 0.430 8.790 8.360 -0.000 0.000 0.466 6 M N 0.638 120.086 119.600 -0.254 0.000 2.077 6 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 6 M C 2.094 178.284 176.300 -0.183 0.000 1.070 6 M CA 1.509 56.568 55.300 -0.402 0.000 1.125 6 M CB 0.017 32.310 32.600 -0.512 0.000 1.339 6 M HN 0.117 8.407 8.290 -0.000 0.000 0.409 7 L N -0.128 121.016 121.223 -0.132 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 7 L C 2.581 179.399 176.870 -0.086 0.000 1.105 7 L CA 0.806 55.573 54.840 -0.123 0.000 0.775 7 L CB -0.536 41.367 42.059 -0.261 0.000 0.913 7 L HN 0.336 8.566 8.230 -0.000 0.000 0.440 8 R N 0.803 121.291 120.500 -0.020 0.000 2.120 8 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 8 R C 1.956 178.217 176.300 -0.064 0.000 1.123 8 R CA 1.584 57.606 56.100 -0.129 0.000 0.975 8 R CB -0.480 29.799 30.300 -0.035 0.000 0.866 8 R HN 0.288 8.558 8.270 -0.000 0.000 0.446 9 I N 0.299 120.871 120.570 0.003 0.000 2.233 9 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 9 I C 1.285 177.443 176.117 0.067 0.000 1.093 9 I CA 1.476 62.809 61.300 0.055 0.000 1.380 9 I CB -0.248 37.850 38.000 0.164 0.000 1.067 9 I HN 0.173 8.383 8.210 -0.000 0.000 0.413 10 D N 0.391 120.854 120.400 0.106 0.000 2.224 10 D HA -0.122 4.517 4.640 -0.002 0.000 0.205 10 D C 1.945 178.288 176.300 0.072 0.000 0.965 10 D CA 0.999 55.066 54.000 0.111 0.000 0.852 10 D CB -0.004 40.892 40.800 0.161 0.000 0.947 10 D HN 0.341 8.711 8.370 -0.000 0.000 0.494 11 E N -0.134 120.083 120.200 0.027 0.000 2.431 11 E HA 0.230 4.579 4.350 -0.002 0.000 0.200 11 E C 1.318 177.922 176.600 0.006 0.000 0.995 11 E CA 0.359 56.794 56.400 0.058 0.000 0.915 11 E CB 0.942 30.678 29.700 0.061 0.000 0.930 11 E HN 0.168 8.528 8.360 -0.000 0.000 0.496 12 G N 1.730 110.498 108.800 -0.055 0.000 2.750 12 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.228 12 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.228 12 G C -0.873 173.961 174.900 -0.110 0.000 1.367 12 G CA -0.091 44.958 45.100 -0.086 0.000 0.871 12 G HN 0.185 8.475 8.290 -0.000 0.000 0.560 13 L N -0.003 121.154 121.223 -0.110 0.000 2.491 13 L HA 0.828 5.167 4.340 -0.002 0.000 0.267 13 L C -0.157 176.660 176.870 -0.087 0.000 0.971 13 L CA -0.596 54.193 54.840 -0.085 0.000 0.857 13 L CB 1.536 43.550 42.059 -0.076 0.000 1.226 13 L HN 0.786 9.016 8.230 -0.000 0.000 0.408 14 R N 5.496 125.962 120.500 -0.056 0.000 2.575 14 R HA 0.501 4.840 4.340 -0.002 0.000 0.293 14 R C 0.023 176.369 176.300 0.076 0.000 0.983 14 R CA -0.735 55.329 56.100 -0.061 0.000 0.887 14 R CB 1.938 32.068 30.300 -0.283 0.000 1.184 14 R HN 0.685 8.955 8.270 -0.000 0.000 0.445 15 L N 1.604 122.859 121.223 0.055 0.000 2.592 15 L HA 0.180 4.519 4.340 -0.002 0.000 0.227 15 L C 0.025 176.950 176.870 0.092 0.000 1.127 15 L CA 0.748 55.630 54.840 0.071 0.000 0.884 15 L CB -0.192 41.890 42.059 0.038 0.000 1.065 15 L HN 0.369 8.599 8.230 -0.000 0.000 0.457 16 K N 0.227 120.700 120.400 0.123 0.000 2.267 16 K HA 0.505 4.824 4.320 -0.002 0.000 0.246 16 K C -0.369 176.356 176.600 0.209 0.000 0.954 16 K CA -0.825 55.537 56.287 0.125 0.000 0.824 16 K CB 2.586 35.144 32.500 0.096 0.000 1.167 16 K HN -0.123 8.127 8.250 -0.000 0.000 0.431 17 I N 3.304 123.961 120.570 0.146 0.000 2.752 17 I HA -0.064 4.105 4.170 -0.002 0.000 0.289 17 I C -0.225 176.043 176.117 0.252 0.000 1.197 17 I CA 0.441 61.828 61.300 0.146 0.000 1.432 17 I CB -0.248 37.773 38.000 0.034 0.000 1.359 17 I HN 0.599 8.809 8.210 -0.000 0.000 0.571 18 Y N 4.505 124.902 120.300 0.161 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.002 0.000 0.334 18 Y C -1.170 174.836 175.900 0.177 0.000 1.154 18 Y CA -1.529 56.663 58.100 0.154 0.000 1.070 18 Y CB 0.998 39.512 38.460 0.090 0.000 1.294 18 Y HN 0.247 8.527 8.280 -0.000 0.000 0.475 19 K N 2.042 122.547 120.400 0.176 0.000 2.159 19 K HA 0.216 4.535 4.320 -0.002 0.000 0.266 19 K C -0.960 175.687 176.600 0.078 0.000 0.975 19 K CA -0.839 55.433 56.287 -0.024 0.000 0.865 19 K CB 1.311 33.757 32.500 -0.089 0.000 1.087 19 K HN 0.842 9.092 8.250 -0.000 0.000 0.446 20 D N 0.461 120.840 120.400 -0.035 0.000 2.376 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.268 20 D C 1.184 177.502 176.300 0.031 0.000 1.252 20 D CA -0.143 53.911 54.000 0.089 0.000 1.041 20 D CB -0.102 40.735 40.800 0.062 0.000 1.109 20 D HN 0.558 8.928 8.370 -0.000 0.000 0.552 21 T N -3.118 111.467 114.554 0.051 0.000 2.929 21 T HA -0.134 4.214 4.350 -0.002 0.000 0.271 21 T C 1.046 175.696 174.700 -0.083 0.000 1.085 21 T CA 0.948 63.050 62.100 0.004 0.000 1.125 21 T CB -0.261 68.632 68.868 0.041 0.000 0.874 21 T HN 0.412 8.652 8.240 -0.000 0.000 0.494 22 E N 0.782 120.877 120.200 -0.174 0.000 2.474 22 E HA 0.259 4.608 4.350 -0.002 0.000 0.195 22 E C 1.576 177.772 176.600 -0.673 0.000 1.039 22 E CA 0.516 56.676 56.400 -0.399 0.000 0.881 22 E CB 0.250 29.681 29.700 -0.448 0.000 0.970 22 E HN 0.742 9.102 8.360 -0.000 0.000 0.486 23 G N 1.124 109.648 108.800 -0.461 0.000 2.157 23 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.239 23 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.239 23 G C -0.089 174.526 174.900 -0.476 0.000 0.982 23 G CA -0.099 44.740 45.100 -0.434 0.000 0.650 23 G HN 0.300 8.590 8.290 -0.000 0.000 0.527 24 Y N -0.409 119.772 120.300 -0.198 0.000 2.361 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.332 24 Y C 0.933 176.677 175.900 -0.260 0.000 1.101 24 Y CA -1.483 56.469 58.100 -0.247 0.000 1.137 24 Y CB 0.875 39.254 38.460 -0.135 0.000 1.207 24 Y HN 0.160 8.440 8.280 -0.000 0.000 0.463 25 Y N 2.035 122.381 120.300 0.077 0.000 2.632 25 Y HA 0.102 4.651 4.550 -0.002 0.000 0.329 25 Y C 0.554 176.360 175.900 -0.157 0.000 1.174 25 Y CA 0.469 58.532 58.100 -0.062 0.000 1.469 25 Y CB 0.407 38.850 38.460 -0.028 0.000 1.242 25 Y HN 0.558 8.838 8.280 -0.000 0.000 0.540 26 T N 4.441 118.882 114.554 -0.188 0.000 2.816 26 T HA 0.669 5.017 4.350 -0.002 0.000 0.299 26 T C -1.289 173.189 174.700 -0.371 0.000 1.230 26 T CA -0.729 61.170 62.100 -0.334 0.000 1.007 26 T CB 2.108 70.613 68.868 -0.606 0.000 1.289 26 T HN 0.549 8.789 8.240 -0.000 0.000 0.508 27 I N -0.813 119.730 120.570 -0.046 0.000 3.181 27 I HA 0.575 4.744 4.170 -0.002 0.000 0.311 27 I C 0.609 176.920 176.117 0.324 0.000 1.287 27 I CA 0.367 61.792 61.300 0.209 0.000 0.958 27 I CB 1.577 39.675 38.000 0.163 0.000 1.294 27 I HN 0.920 9.130 8.210 -0.000 0.000 0.467 28 G N 3.554 112.533 108.800 0.299 0.000 2.561 28 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.289 28 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.289 28 G C -0.077 174.925 174.900 0.169 0.000 1.169 28 G CA 0.409 45.623 45.100 0.191 0.000 0.980 28 G HN 0.735 9.025 8.290 -0.000 0.000 0.550 29 I N 2.797 123.423 120.570 0.093 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 29 I C 1.396 177.629 176.117 0.194 0.000 1.128 29 I CA 0.791 62.051 61.300 -0.067 0.000 1.261 29 I CB 0.159 37.767 38.000 -0.653 0.000 1.529 29 I HN 1.739 9.949 8.210 -0.000 0.000 0.557 30 G N 2.731 111.723 108.800 0.321 0.000 2.221 30 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.265 30 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.265 30 G C 0.104 175.167 174.900 0.273 0.000 1.041 30 G CA 0.007 45.336 45.100 0.381 0.000 0.807 30 G HN 0.745 9.035 8.290 -0.000 0.000 0.502 31 H N -0.364 118.796 119.070 0.150 0.000 2.820 31 H HA 0.538 5.093 4.556 -0.002 0.000 0.278 31 H C 0.613 175.931 175.328 -0.017 0.000 1.142 31 H CA -0.904 55.174 56.048 0.050 0.000 1.346 31 H CB 0.441 30.255 29.762 0.087 0.000 1.438 31 H HN 0.353 8.633 8.280 -0.000 0.000 0.473 32 L N 5.642 126.585 121.223 -0.466 0.000 2.462 32 L HA 0.061 4.400 4.340 -0.002 0.000 0.272 32 L C -0.125 176.493 176.870 -0.419 0.000 1.166 32 L CA 0.519 55.155 54.840 -0.340 0.000 0.880 32 L CB 0.258 42.161 42.059 -0.261 0.000 1.142 32 L HN 0.873 9.103 8.230 -0.000 0.000 0.473 33 L N 3.110 124.230 121.223 -0.171 0.000 2.286 33 L HA 0.270 4.609 4.340 -0.002 0.000 0.203 33 L C 0.806 177.634 176.870 -0.070 0.000 1.068 33 L CA 0.733 55.526 54.840 -0.078 0.000 0.811 33 L CB 0.011 42.089 42.059 0.031 0.000 0.989 33 L HN 0.814 9.044 8.230 -0.000 0.000 0.467 34 T N -1.984 112.535 114.554 -0.059 0.000 2.770 34 T HA 0.179 4.528 4.350 -0.002 0.000 0.323 34 T C -0.626 173.978 174.700 -0.159 0.000 1.683 34 T CA -0.643 61.405 62.100 -0.087 0.000 1.024 34 T CB 1.392 70.255 68.868 -0.009 0.000 1.557 34 T HN -0.024 8.216 8.240 -0.000 0.000 0.494 35 K N 0.935 121.165 120.400 -0.284 0.000 2.374 35 K HA 0.239 4.558 4.320 -0.002 0.000 0.196 35 K C 0.813 177.321 176.600 -0.154 0.000 1.023 35 K CA -0.129 55.831 56.287 -0.546 0.000 1.103 35 K CB 0.398 32.423 32.500 -0.791 0.000 0.848 35 K HN 0.424 8.674 8.250 -0.000 0.000 0.528 36 S N 2.061 117.745 115.700 -0.027 0.000 2.562 36 S HA 0.083 4.552 4.470 -0.002 0.000 0.281 36 S C -1.652 173.047 174.600 0.165 0.000 1.333 36 S CA -1.331 56.907 58.200 0.063 0.000 1.052 36 S CB 0.652 63.891 63.200 0.065 0.000 0.884 36 S HN 0.042 8.352 8.310 -0.000 0.000 0.506 37 P HA 0.086 4.506 4.420 -0.000 0.000 0.249 37 P C -0.027 177.449 177.300 0.294 0.000 1.229 37 P CA 0.093 63.295 63.100 0.169 0.000 0.788 37 P CB -0.005 31.753 31.700 0.096 0.000 1.072 38 S N 0.639 116.483 115.700 0.239 0.000 2.439 38 S HA 0.179 4.648 4.470 -0.002 0.000 0.282 38 S C 1.074 175.714 174.600 0.068 0.000 1.170 38 S CA -0.697 57.594 58.200 0.153 0.000 1.054 38 S CB 0.105 63.345 63.200 0.067 0.000 0.956 38 S HN -0.135 8.175 8.310 -0.000 0.000 0.490 39 L N 6.117 127.286 121.223 -0.090 0.000 2.083 39 L HA 0.003 4.342 4.340 -0.002 0.000 0.209 39 L C 1.769 178.467 176.870 -0.288 0.000 1.083 39 L CA 1.899 56.432 54.840 -0.510 0.000 0.752 39 L CB -0.829 40.999 42.059 -0.385 0.000 0.899 39 L HN 0.647 8.877 8.230 -0.000 0.000 0.433 40 N N 0.085 118.706 118.700 -0.131 0.000 2.120 40 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 40 N C 1.866 177.334 175.510 -0.071 0.000 1.024 40 N CA 1.527 54.526 53.050 -0.086 0.000 0.852 40 N CB -0.515 37.946 38.487 -0.044 0.000 1.003 40 N HN 0.509 8.889 8.380 -0.000 0.000 0.424 41 A N 0.611 123.401 122.820 -0.050 0.000 1.933 41 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 41 A C 2.281 179.842 177.584 -0.039 0.000 1.175 41 A CA 1.920 53.942 52.037 -0.025 0.000 0.628 41 A CB -0.889 18.116 19.000 0.007 0.000 0.814 41 A HN 0.316 8.466 8.150 -0.000 0.000 0.444 42 A N -0.326 122.443 122.820 -0.086 0.000 1.930 42 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 42 A C 2.089 179.621 177.584 -0.086 0.000 1.175 42 A CA 1.799 53.781 52.037 -0.092 0.000 0.627 42 A CB -0.384 18.467 19.000 -0.247 0.000 0.815 42 A HN 0.530 8.680 8.150 -0.000 0.000 0.443 43 K N -0.406 119.924 120.400 -0.117 0.000 2.097 43 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 43 K C 2.424 179.001 176.600 -0.038 0.000 1.049 43 K CA 1.292 57.534 56.287 -0.075 0.000 0.933 43 K CB -0.186 32.266 32.500 -0.080 0.000 0.717 43 K HN 0.440 8.690 8.250 -0.000 0.000 0.442 44 S N 0.842 116.521 115.700 -0.034 0.000 2.356 44 S HA -0.160 4.308 4.470 -0.002 0.000 0.223 44 S C 1.789 176.387 174.600 -0.004 0.000 1.032 44 S CA 1.220 59.410 58.200 -0.017 0.000 1.005 44 S CB -0.103 63.088 63.200 -0.015 0.000 0.867 44 S HN 0.202 8.512 8.310 -0.000 0.000 0.449 45 E N 0.817 121.016 120.200 -0.000 0.000 2.110 45 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 45 E C 2.071 178.695 176.600 0.039 0.000 0.988 45 E CA 0.829 57.241 56.400 0.020 0.000 0.804 45 E CB -0.598 29.115 29.700 0.022 0.000 0.745 45 E HN 0.483 8.843 8.360 -0.000 0.000 0.458 46 L N 1.822 123.063 121.223 0.029 0.000 2.017 46 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 46 L C 1.542 178.420 176.870 0.015 0.000 1.073 46 L CA 1.944 56.804 54.840 0.034 0.000 0.745 46 L CB -0.492 41.581 42.059 0.023 0.000 0.894 46 L HN -0.104 8.126 8.230 -0.000 0.000 0.432 47 D N -0.308 120.095 120.400 0.005 0.000 2.144 47 D HA -0.231 4.408 4.640 -0.002 0.000 0.199 47 D C 2.118 178.420 176.300 0.003 0.000 0.984 47 D CA 1.456 55.456 54.000 0.001 0.000 0.834 47 D CB -0.121 40.677 40.800 -0.003 0.000 0.955 47 D HN 0.427 8.797 8.370 -0.000 0.000 0.465 48 K N 0.685 121.089 120.400 0.007 0.000 2.057 48 K HA -0.088 4.230 4.320 -0.002 0.000 0.207 48 K C 1.972 178.578 176.600 0.010 0.000 1.049 48 K CA 1.339 57.631 56.287 0.009 0.000 0.931 48 K CB -0.038 32.469 32.500 0.012 0.000 0.714 48 K HN 0.032 8.282 8.250 -0.000 0.000 0.440 49 A N 1.033 123.862 122.820 0.015 0.000 1.930 49 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 49 A C 1.957 179.525 177.584 -0.026 0.000 1.175 49 A CA 1.180 53.217 52.037 -0.000 0.000 0.627 49 A CB -0.308 18.692 19.000 -0.001 0.000 0.815 49 A HN 0.313 8.463 8.150 -0.000 0.000 0.443 50 I N -1.600 118.958 120.570 -0.020 0.000 2.703 50 I HA 0.109 4.278 4.170 -0.002 0.000 0.259 50 I C 1.819 177.931 176.117 -0.008 0.000 1.151 50 I CA 1.393 62.682 61.300 -0.018 0.000 1.470 50 I CB -1.450 36.542 38.000 -0.012 0.000 1.112 50 I HN 0.529 8.739 8.210 -0.000 0.000 0.437 51 G N 2.624 111.421 108.800 -0.005 0.000 2.130 51 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 51 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 51 G C 0.350 175.249 174.900 -0.002 0.000 0.999 51 G CA 0.374 45.473 45.100 -0.002 0.000 0.686 51 G HN 0.604 8.894 8.290 -0.000 0.000 0.515 52 R N -1.807 118.692 120.500 -0.002 0.000 2.733 52 R HA 0.524 4.863 4.340 -0.002 0.000 0.272 52 R C -1.305 174.994 176.300 -0.002 0.000 1.029 52 R CA -1.077 55.023 56.100 -0.001 0.000 0.888 52 R CB 0.258 30.558 30.300 -0.001 0.000 1.251 52 R HN -0.004 8.266 8.270 -0.000 0.000 0.464 53 N N 1.251 119.950 118.700 -0.002 0.000 2.482 53 N HA 0.020 4.759 4.740 -0.002 0.000 0.242 53 N C 0.334 175.842 175.510 -0.002 0.000 1.100 53 N CA 0.385 53.433 53.050 -0.003 0.000 0.946 53 N CB 1.388 39.873 38.487 -0.003 0.000 1.227 53 N HN 0.704 9.084 8.380 -0.000 0.000 0.508 54 T N -0.077 114.475 114.554 -0.002 0.000 3.035 54 T HA -0.037 4.312 4.350 -0.002 0.000 0.259 54 T C 0.907 175.606 174.700 -0.001 0.000 1.078 54 T CA 0.186 62.286 62.100 0.000 0.000 1.132 54 T CB 0.009 68.879 68.868 0.003 0.000 0.900 54 T HN 0.498 8.738 8.240 -0.000 0.000 0.480 55 N N 0.948 119.644 118.700 -0.007 0.000 2.747 55 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 55 N C 0.851 176.357 175.510 -0.007 0.000 1.107 55 N CA 1.408 54.453 53.050 -0.009 0.000 0.707 55 N CB -1.681 36.804 38.487 -0.005 0.000 1.054 55 N HN 1.144 9.524 8.380 -0.000 0.000 0.555 56 G N -2.287 106.507 108.800 -0.009 0.000 2.179 56 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.257 56 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.257 56 G C -0.131 174.782 174.900 0.022 0.000 1.010 56 G CA 0.557 45.656 45.100 -0.002 0.000 0.736 56 G HN 0.915 9.205 8.290 -0.000 0.000 0.513 57 V N 1.107 121.034 119.914 0.022 0.000 2.686 57 V HA 0.783 4.902 4.120 -0.002 0.000 0.306 57 V C 0.400 176.511 176.094 0.027 0.000 1.065 57 V CA -0.431 61.887 62.300 0.030 0.000 0.894 57 V CB 1.935 33.772 31.823 0.023 0.000 1.004 57 V HN 0.723 8.913 8.190 -0.000 0.000 0.424 58 I N 0.935 121.526 120.570 0.034 0.000 3.239 58 I HA 0.913 5.082 4.170 -0.002 0.000 0.314 58 I C 0.206 176.339 176.117 0.026 0.000 1.126 58 I CA -0.664 60.653 61.300 0.027 0.000 0.973 58 I CB 2.545 40.563 38.000 0.030 0.000 1.252 58 I HN 0.645 8.855 8.210 -0.000 0.000 0.463 59 T N -1.253 113.314 114.554 0.021 0.000 2.897 59 T HA 0.337 4.685 4.350 -0.002 0.000 0.278 59 T C 0.747 175.461 174.700 0.024 0.000 0.981 59 T CA -0.457 61.655 62.100 0.019 0.000 0.973 59 T CB 1.791 70.668 68.868 0.014 0.000 1.092 59 T HN 0.886 9.126 8.240 -0.000 0.000 0.543 60 K N 0.066 120.479 120.400 0.021 0.000 2.063 60 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 60 K C 1.541 178.161 176.600 0.033 0.000 1.048 60 K CA 1.866 58.167 56.287 0.024 0.000 0.928 60 K CB -0.355 32.154 32.500 0.015 0.000 0.713 60 K HN 0.592 8.842 8.250 -0.000 0.000 0.442 61 D N 0.630 121.045 120.400 0.026 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 61 D C 1.707 178.029 176.300 0.037 0.000 0.987 61 D CA 1.238 55.256 54.000 0.029 0.000 0.829 61 D CB -0.082 40.728 40.800 0.018 0.000 0.961 61 D HN 0.366 8.736 8.370 -0.000 0.000 0.460 62 E N 0.429 120.647 120.200 0.029 0.000 2.077 62 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 62 E C 2.090 178.712 176.600 0.037 0.000 0.989 62 E CA 0.990 57.404 56.400 0.024 0.000 0.800 62 E CB -0.050 29.659 29.700 0.014 0.000 0.746 62 E HN 0.198 8.558 8.360 -0.000 0.000 0.452 63 A N 1.354 124.204 122.820 0.050 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 63 A C 1.905 179.572 177.584 0.137 0.000 1.181 63 A CA 1.516 53.598 52.037 0.074 0.000 0.623 63 A CB -0.409 18.630 19.000 0.065 0.000 0.818 63 A HN 0.174 8.324 8.150 -0.000 0.000 0.443 64 E N -0.593 119.690 120.200 0.138 0.000 2.150 64 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 64 E C 2.053 178.786 176.600 0.222 0.000 0.985 64 E CA 1.263 57.800 56.400 0.227 0.000 0.814 64 E CB -0.100 29.690 29.700 0.150 0.000 0.752 64 E HN 0.682 9.042 8.360 -0.000 0.000 0.466 65 K N 1.068 121.542 120.400 0.124 0.000 2.026 65 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 65 K C 2.106 178.767 176.600 0.102 0.000 1.048 65 K CA 0.958 57.299 56.287 0.090 0.000 0.929 65 K CB -0.029 32.496 32.500 0.041 0.000 0.713 65 K HN 0.067 8.317 8.250 -0.000 0.000 0.439 66 L N 0.183 121.449 121.223 0.071 0.000 2.083 66 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 66 L C 2.408 179.417 176.870 0.231 0.000 1.083 66 L CA 1.275 56.124 54.840 0.015 0.000 0.752 66 L CB -0.483 41.447 42.059 -0.215 0.000 0.899 66 L HN 0.273 8.503 8.230 -0.000 0.000 0.433 67 F N 1.066 121.103 119.950 0.146 0.000 2.102 67 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 67 F C 2.614 178.586 175.800 0.286 0.000 1.105 67 F CA 1.378 59.535 58.000 0.261 0.000 1.239 67 F CB -0.056 39.087 39.000 0.239 0.000 0.991 67 F HN 0.164 8.464 8.300 -0.000 0.000 0.474 68 N N 0.796 119.630 118.700 0.224 0.000 2.120 68 N HA -0.222 4.517 4.740 -0.002 0.000 0.188 68 N C 1.695 177.273 175.510 0.114 0.000 1.024 68 N CA 1.761 54.913 53.050 0.170 0.000 0.852 68 N CB -0.361 38.216 38.487 0.149 0.000 1.003 68 N HN 0.496 8.876 8.380 -0.000 0.000 0.424 69 Q N -0.272 119.597 119.800 0.116 0.000 2.124 69 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 69 Q C 1.109 177.167 176.000 0.096 0.000 0.977 69 Q CA 1.278 57.133 55.803 0.087 0.000 0.850 69 Q CB -0.005 28.775 28.738 0.070 0.000 0.901 69 Q HN 0.405 8.675 8.270 -0.000 0.000 0.429 70 D N -0.184 120.315 120.400 0.165 0.000 2.144 70 D HA -0.102 4.536 4.640 -0.002 0.000 0.200 70 D C 1.940 178.352 176.300 0.187 0.000 0.978 70 D CA 0.769 54.879 54.000 0.184 0.000 0.833 70 D CB -0.030 40.947 40.800 0.296 0.000 0.961 70 D HN 0.041 8.411 8.370 -0.000 0.000 0.470 71 V N 1.148 121.111 119.914 0.082 0.000 2.307 71 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 71 V C 2.165 178.215 176.094 -0.073 0.000 1.045 71 V CA 1.733 63.959 62.300 -0.122 0.000 1.024 71 V CB -0.402 30.968 31.823 -0.755 0.000 0.651 71 V HN 0.090 8.280 8.190 -0.000 0.000 0.449 72 D N 0.551 120.935 120.400 -0.027 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 72 D C 2.127 178.424 176.300 -0.005 0.000 0.994 72 D CA 1.781 55.782 54.000 0.002 0.000 0.830 72 D CB -0.175 40.648 40.800 0.038 0.000 0.959 72 D HN 0.360 8.730 8.370 -0.000 0.000 0.452 73 A N 0.413 123.238 122.820 0.008 0.000 1.933 73 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 73 A C 2.383 179.955 177.584 -0.019 0.000 1.175 73 A CA 2.367 54.401 52.037 -0.004 0.000 0.628 73 A CB -0.975 18.026 19.000 0.001 0.000 0.814 73 A HN 0.334 8.484 8.150 -0.000 0.000 0.444 74 A N -0.578 122.242 122.820 -0.000 0.000 1.873 74 A HA 0.015 4.333 4.320 -0.002 0.000 0.215 74 A C 2.234 179.783 177.584 -0.059 0.000 1.186 74 A CA 1.764 53.800 52.037 -0.003 0.000 0.616 74 A CB -0.931 18.123 19.000 0.089 0.000 0.823 74 A HN 0.385 8.535 8.150 -0.000 0.000 0.442 75 V N -0.050 119.819 119.914 -0.075 0.000 2.295 75 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 75 V C 2.621 178.619 176.094 -0.160 0.000 1.049 75 V CA 2.332 64.543 62.300 -0.148 0.000 1.024 75 V CB -0.857 30.913 31.823 -0.088 0.000 0.648 75 V HN 0.525 8.715 8.190 -0.000 0.000 0.447 76 R N 0.380 120.828 120.500 -0.087 0.000 2.127 76 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 76 R C 2.405 178.658 176.300 -0.078 0.000 1.134 76 R CA 1.443 57.500 56.100 -0.070 0.000 0.975 76 R CB -0.828 29.451 30.300 -0.035 0.000 0.865 76 R HN 0.598 8.868 8.270 -0.000 0.000 0.447 77 G N 0.588 109.342 108.800 -0.076 0.000 2.408 77 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.217 77 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.217 77 G C 1.414 176.261 174.900 -0.087 0.000 1.150 77 G CA 0.463 45.524 45.100 -0.066 0.000 0.776 77 G HN 0.168 8.458 8.290 -0.000 0.000 0.542 78 I N 0.531 121.014 120.570 -0.144 0.000 2.179 78 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 78 I C 2.568 178.576 176.117 -0.183 0.000 1.088 78 I CA 0.839 62.019 61.300 -0.199 0.000 1.357 78 I CB -0.137 37.615 38.000 -0.412 0.000 1.051 78 I HN 0.108 8.318 8.210 -0.000 0.000 0.409 79 L N -0.123 120.979 121.223 -0.202 0.000 2.353 79 L HA -0.150 4.189 4.340 -0.002 0.000 0.220 79 L C 2.197 179.035 176.870 -0.053 0.000 1.133 79 L CA 1.061 55.832 54.840 -0.115 0.000 0.798 79 L CB -0.496 41.508 42.059 -0.091 0.000 0.922 79 L HN 0.189 8.419 8.230 -0.000 0.000 0.445 80 R N -0.594 119.875 120.500 -0.051 0.000 2.362 80 R HA 0.097 4.436 4.340 -0.002 0.000 0.227 80 R C 0.475 176.763 176.300 -0.021 0.000 0.905 80 R CA -0.156 55.927 56.100 -0.028 0.000 1.067 80 R CB 0.194 30.478 30.300 -0.027 0.000 1.078 80 R HN 0.176 8.446 8.270 -0.000 0.000 0.516 81 N N 0.613 119.298 118.700 -0.025 0.000 2.457 81 N HA 0.108 4.847 4.740 -0.002 0.000 0.250 81 N C 0.397 175.907 175.510 0.001 0.000 0.982 81 N CA 0.051 53.094 53.050 -0.012 0.000 0.941 81 N CB 1.756 40.235 38.487 -0.014 0.000 1.120 81 N HN 0.025 8.405 8.380 -0.000 0.000 0.505 82 A N 4.252 127.075 122.820 0.005 0.000 2.131 82 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 82 A C 1.884 179.479 177.584 0.018 0.000 1.158 82 A CA 1.371 53.415 52.037 0.012 0.000 0.665 82 A CB -0.041 18.964 19.000 0.009 0.000 0.795 82 A HN 0.762 8.912 8.150 -0.000 0.000 0.460 83 K N -0.878 119.532 120.400 0.018 0.000 2.243 83 K HA 0.228 4.547 4.320 -0.002 0.000 0.201 83 K C 1.496 178.119 176.600 0.039 0.000 1.051 83 K CA 0.707 57.009 56.287 0.025 0.000 0.970 83 K CB -0.036 32.478 32.500 0.024 0.000 0.755 83 K HN 0.471 8.721 8.250 -0.000 0.000 0.465 84 L N 0.207 121.453 121.223 0.039 0.000 2.357 84 L HA 0.079 4.418 4.340 -0.002 0.000 0.211 84 L C 2.322 179.246 176.870 0.091 0.000 1.075 84 L CA 0.349 55.225 54.840 0.061 0.000 0.830 84 L CB -0.186 41.892 42.059 0.031 0.000 0.996 84 L HN 0.051 8.281 8.230 -0.000 0.000 0.467 85 K N 1.120 121.556 120.400 0.060 0.000 2.001 85 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 85 K C -0.526 176.161 176.600 0.146 0.000 1.050 85 K CA 1.893 58.234 56.287 0.091 0.000 0.934 85 K CB -0.811 31.718 32.500 0.048 0.000 0.718 85 K HN 0.132 8.382 8.250 -0.000 0.000 0.443 86 P HA -0.181 4.239 4.420 -0.000 0.000 0.215 86 P C 1.670 179.034 177.300 0.107 0.000 1.157 86 P CA 1.132 64.285 63.100 0.088 0.000 0.868 86 P CB -0.203 31.530 31.700 0.054 0.000 0.788 87 V N -1.150 118.833 119.914 0.116 0.000 2.343 87 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 87 V C 2.419 178.619 176.094 0.176 0.000 1.051 87 V CA 1.669 64.044 62.300 0.126 0.000 1.036 87 V CB -1.361 30.528 31.823 0.111 0.000 0.654 87 V HN -0.036 8.154 8.190 -0.000 0.000 0.451 88 Y N 1.110 121.455 120.300 0.075 0.000 2.165 88 Y HA -0.224 4.324 4.550 -0.003 0.000 0.286 88 Y C 2.342 178.285 175.900 0.072 0.000 1.155 88 Y CA 2.377 60.526 58.100 0.082 0.000 1.164 88 Y CB -0.231 38.266 38.460 0.063 0.000 0.978 88 Y HN 0.362 8.642 8.280 -0.000 0.000 0.513 89 D N -0.755 119.760 120.400 0.192 0.000 2.219 89 D HA -0.153 4.486 4.640 -0.002 0.000 0.205 89 D C 2.340 178.649 176.300 0.015 0.000 0.970 89 D CA 1.471 55.520 54.000 0.081 0.000 0.851 89 D CB -0.341 40.531 40.800 0.121 0.000 0.943 89 D HN 0.479 8.849 8.370 -0.000 0.000 0.488 90 S N -0.581 115.144 115.700 0.042 0.000 2.522 90 S HA -0.001 4.468 4.470 -0.002 0.000 0.227 90 S C 0.995 175.630 174.600 0.057 0.000 0.986 90 S CA -0.039 58.189 58.200 0.047 0.000 0.929 90 S CB -0.155 63.081 63.200 0.061 0.000 0.769 90 S HN 0.087 8.397 8.310 -0.000 0.000 0.529 91 L N 2.755 123.984 121.223 0.011 0.000 2.399 91 L HA 0.412 4.751 4.340 -0.002 0.000 0.265 91 L C 0.526 177.352 176.870 -0.073 0.000 1.089 91 L CA -1.027 53.824 54.840 0.018 0.000 0.802 91 L CB 0.563 42.617 42.059 -0.007 0.000 1.180 91 L HN 0.345 8.575 8.230 -0.000 0.000 0.454 92 D N 0.954 121.317 120.400 -0.060 0.000 2.398 92 D HA 0.096 4.735 4.640 -0.002 0.000 0.247 92 D C 0.786 176.996 176.300 -0.150 0.000 1.227 92 D CA -0.141 53.802 54.000 -0.095 0.000 0.980 92 D CB 1.414 42.151 40.800 -0.105 0.000 1.106 92 D HN 0.574 8.944 8.370 -0.000 0.000 0.493 93 A N 0.750 123.497 122.820 -0.122 0.000 1.908 93 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 93 A C 2.374 179.868 177.584 -0.150 0.000 1.181 93 A CA 1.696 53.671 52.037 -0.103 0.000 0.627 93 A CB -0.934 18.055 19.000 -0.018 0.000 0.818 93 A HN 0.450 8.600 8.150 -0.000 0.000 0.445 94 V N -0.034 119.721 119.914 -0.265 0.000 2.307 94 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 94 V C 2.602 178.378 176.094 -0.530 0.000 1.045 94 V CA 2.223 64.181 62.300 -0.569 0.000 1.024 94 V CB -0.849 30.490 31.823 -0.807 0.000 0.651 94 V HN 0.534 8.724 8.190 -0.000 0.000 0.449 95 R N -0.272 119.995 120.500 -0.388 0.000 2.120 95 R HA -0.097 4.241 4.340 -0.002 0.000 0.234 95 R C 2.514 178.727 176.300 -0.145 0.000 1.123 95 R CA 1.160 57.094 56.100 -0.276 0.000 0.975 95 R CB -0.350 29.866 30.300 -0.140 0.000 0.866 95 R HN 0.471 8.741 8.270 -0.000 0.000 0.446 96 R N 0.455 120.860 120.500 -0.159 0.000 2.105 96 R HA -0.101 4.238 4.340 -0.002 0.000 0.239 96 R C 2.348 178.665 176.300 0.029 0.000 1.135 96 R CA 1.421 57.449 56.100 -0.121 0.000 0.967 96 R CB -0.353 29.733 30.300 -0.356 0.000 0.861 96 R HN 0.212 8.482 8.270 -0.000 0.000 0.442 97 A N 1.138 123.921 122.820 -0.062 0.000 1.902 97 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 97 A C 2.360 179.867 177.584 -0.128 0.000 1.181 97 A CA 1.729 53.754 52.037 -0.020 0.000 0.623 97 A CB -0.649 18.420 19.000 0.116 0.000 0.818 97 A HN 0.414 8.564 8.150 -0.000 0.000 0.443 98 A N -0.619 121.991 122.820 -0.351 0.000 1.940 98 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 98 A C 2.143 179.520 177.584 -0.345 0.000 1.176 98 A CA 1.763 53.431 52.037 -0.615 0.000 0.631 98 A CB -0.564 17.511 19.000 -1.541 0.000 0.814 98 A HN 0.690 8.840 8.150 -0.000 0.000 0.446 99 L N -0.192 121.034 121.223 0.005 0.000 2.093 99 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 99 L C 2.190 179.137 176.870 0.128 0.000 1.085 99 L CA 1.537 56.546 54.840 0.283 0.000 0.755 99 L CB -0.347 41.976 42.059 0.440 0.000 0.904 99 L HN 0.428 8.658 8.230 -0.000 0.000 0.435 100 I N -0.236 120.400 120.570 0.109 0.000 2.208 100 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 100 I C 2.402 178.546 176.117 0.044 0.000 1.097 100 I CA 1.379 62.715 61.300 0.060 0.000 1.363 100 I CB -0.685 37.338 38.000 0.038 0.000 1.051 100 I HN 0.443 8.653 8.210 -0.000 0.000 0.413 101 N N 1.430 120.125 118.700 -0.008 0.000 2.036 101 N HA -0.222 4.517 4.740 -0.002 0.000 0.195 101 N C 1.971 177.522 175.510 0.069 0.000 1.037 101 N CA 1.957 55.010 53.050 0.004 0.000 0.855 101 N CB -0.148 38.323 38.487 -0.026 0.000 1.033 101 N HN 0.283 8.663 8.380 -0.000 0.000 0.423 102 M N 0.018 119.608 119.600 -0.017 0.000 2.108 102 M HA -0.142 4.337 4.480 -0.002 0.000 0.261 102 M C 2.284 178.544 176.300 -0.067 0.000 1.066 102 M CA 1.148 56.359 55.300 -0.149 0.000 1.107 102 M CB -0.312 32.058 32.600 -0.383 0.000 1.356 102 M HN -0.046 8.244 8.290 -0.000 0.000 0.406 103 V N -0.136 119.778 119.914 -0.000 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 103 V C 2.108 178.253 176.094 0.085 0.000 1.055 103 V CA 1.792 64.105 62.300 0.021 0.000 1.049 103 V CB -0.734 31.101 31.823 0.019 0.000 0.662 103 V HN 0.363 8.553 8.190 -0.000 0.000 0.455 104 F N 0.569 120.506 119.950 -0.020 0.000 2.146 104 F HA -0.199 4.326 4.527 -0.002 0.000 0.298 104 F C 2.579 178.400 175.800 0.034 0.000 1.096 104 F CA 2.273 60.281 58.000 0.014 0.000 1.275 104 F CB -0.138 38.884 39.000 0.037 0.000 1.008 104 F HN 0.133 8.433 8.300 -0.000 0.000 0.480 105 Q N 0.261 120.257 119.800 0.326 0.000 2.083 105 Q HA -0.176 4.163 4.340 -0.002 0.000 0.198 105 Q C 1.759 177.824 176.000 0.107 0.000 0.969 105 Q CA 2.026 57.975 55.803 0.243 0.000 0.838 105 Q CB -0.075 28.824 28.738 0.268 0.000 0.900 105 Q HN 0.623 8.893 8.270 -0.000 0.000 0.436 106 M N -2.752 116.873 119.600 0.040 0.000 2.347 106 M HA 0.452 4.931 4.480 -0.002 0.000 0.324 106 M C 0.176 176.481 176.300 0.009 0.000 1.028 106 M CA 0.288 55.606 55.300 0.030 0.000 0.988 106 M CB 1.683 34.297 32.600 0.024 0.000 1.528 106 M HN 0.086 8.376 8.290 -0.000 0.000 0.550 107 G N 2.634 111.425 108.800 -0.015 0.000 2.721 107 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.686 107 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.686 107 G C 0.114 175.009 174.900 -0.007 0.000 1.236 107 G CA -0.000 45.087 45.100 -0.023 0.000 0.786 107 G HN 0.748 9.038 8.290 -0.000 0.000 0.616 108 E N 0.217 120.409 120.200 -0.013 0.000 2.209 108 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 108 E C 2.033 178.644 176.600 0.018 0.000 0.993 108 E CA 1.851 58.250 56.400 -0.002 0.000 0.819 108 E CB -0.274 29.417 29.700 -0.014 0.000 0.745 108 E HN 0.497 8.857 8.360 -0.000 0.000 0.477 109 T N 0.794 115.358 114.554 0.017 0.000 2.737 109 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 109 T C 1.845 176.581 174.700 0.061 0.000 1.038 109 T CA 1.511 63.629 62.100 0.029 0.000 1.144 109 T CB -0.685 68.193 68.868 0.016 0.000 0.866 109 T HN 0.503 8.743 8.240 -0.000 0.000 0.434 110 G N 1.210 110.050 108.800 0.068 0.000 2.491 110 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 110 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 110 G C 1.706 176.734 174.900 0.213 0.000 1.180 110 G CA 1.227 46.401 45.100 0.124 0.000 0.774 110 G HN 0.440 8.730 8.290 -0.000 0.000 0.562 111 V N 1.633 121.617 119.914 0.117 0.000 2.343 111 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 111 V C 3.321 179.535 176.094 0.200 0.000 1.051 111 V CA 1.969 64.337 62.300 0.112 0.000 1.036 111 V CB -0.961 30.851 31.823 -0.017 0.000 0.654 111 V HN 0.491 8.681 8.190 -0.000 0.000 0.451 112 A N 0.632 123.526 122.820 0.123 0.000 2.070 112 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 112 A C 2.246 179.898 177.584 0.112 0.000 1.159 112 A CA 1.551 53.648 52.037 0.099 0.000 0.656 112 A CB -0.935 18.097 19.000 0.053 0.000 0.800 112 A HN 0.571 8.721 8.150 -0.000 0.000 0.453 113 G N -2.022 106.863 108.800 0.141 0.000 2.776 113 G HA2 0.049 4.008 3.960 -0.002 0.000 0.209 113 G HA3 0.049 4.008 3.960 -0.002 0.000 0.209 113 G C 0.564 175.448 174.900 -0.025 0.000 1.145 113 G CA 0.115 45.241 45.100 0.043 0.000 0.791 113 G HN 0.468 8.758 8.290 -0.000 0.000 0.530 114 F N 1.430 121.361 119.950 -0.031 0.000 2.949 114 F HA 0.192 4.717 4.527 -0.003 0.000 0.291 114 F C 2.087 177.803 175.800 -0.140 0.000 1.214 114 F CA -0.372 57.578 58.000 -0.084 0.000 1.381 114 F CB 0.015 38.981 39.000 -0.057 0.000 1.066 114 F HN -0.050 8.250 8.300 -0.000 0.000 0.520 115 T N -0.181 114.381 114.554 0.013 0.000 2.649 115 T HA -0.284 4.065 4.350 -0.002 0.000 0.268 115 T C 1.947 176.607 174.700 -0.066 0.000 1.036 115 T CA 1.964 64.050 62.100 -0.024 0.000 1.157 115 T CB -0.130 68.715 68.868 -0.039 0.000 0.861 115 T HN 0.335 8.575 8.240 -0.000 0.000 0.445 116 N N 0.608 119.250 118.700 -0.097 0.000 2.171 116 N HA 0.017 4.756 4.740 -0.002 0.000 0.184 116 N C 2.232 177.634 175.510 -0.181 0.000 1.021 116 N CA 0.948 53.927 53.050 -0.118 0.000 0.854 116 N CB -0.512 37.907 38.487 -0.113 0.000 0.994 116 N HN 0.298 8.678 8.380 -0.000 0.000 0.426 117 S N 1.380 116.910 115.700 -0.284 0.000 2.368 117 S HA 0.031 4.500 4.470 -0.002 0.000 0.225 117 S C 2.141 176.481 174.600 -0.434 0.000 1.030 117 S CA 0.600 58.462 58.200 -0.564 0.000 0.999 117 S CB -0.285 62.111 63.200 -1.341 0.000 0.844 117 S HN 0.234 8.544 8.310 -0.000 0.000 0.459 118 L N 1.183 122.245 121.223 -0.268 0.000 2.042 118 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 118 L C 2.785 179.606 176.870 -0.082 0.000 1.076 118 L CA 1.411 56.184 54.840 -0.112 0.000 0.749 118 L CB -0.511 41.538 42.059 -0.017 0.000 0.893 118 L HN 0.268 8.498 8.230 -0.000 0.000 0.432 119 R N 0.329 120.775 120.500 -0.090 0.000 2.096 119 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 119 R C 2.299 178.541 176.300 -0.097 0.000 1.127 119 R CA 1.572 57.627 56.100 -0.076 0.000 0.968 119 R CB -0.168 30.089 30.300 -0.072 0.000 0.861 119 R HN 0.301 8.571 8.270 -0.000 0.000 0.440 120 M N 0.409 119.935 119.600 -0.123 0.000 2.159 120 M HA -0.167 4.312 4.480 -0.002 0.000 0.263 120 M C 2.186 178.402 176.300 -0.140 0.000 1.063 120 M CA 1.482 56.705 55.300 -0.129 0.000 1.110 120 M CB -0.120 32.411 32.600 -0.115 0.000 1.374 120 M HN 0.185 8.475 8.290 -0.000 0.000 0.411 121 L N -0.506 120.672 121.223 -0.075 0.000 2.083 121 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 121 L C 2.477 179.307 176.870 -0.068 0.000 1.083 121 L CA 1.371 56.224 54.840 0.022 0.000 0.752 121 L CB -0.622 41.509 42.059 0.121 0.000 0.899 121 L HN 0.384 8.614 8.230 -0.000 0.000 0.433 122 Q N -0.429 119.338 119.800 -0.055 0.000 2.224 122 Q HA -0.222 4.117 4.340 -0.002 0.000 0.203 122 Q C 1.978 177.902 176.000 -0.127 0.000 0.970 122 Q CA 1.183 56.956 55.803 -0.050 0.000 0.865 122 Q CB 0.045 28.766 28.738 -0.030 0.000 0.922 122 Q HN 0.576 8.846 8.270 -0.000 0.000 0.445 123 Q N 0.054 119.744 119.800 -0.182 0.000 2.451 123 Q HA 0.015 4.354 4.340 -0.002 0.000 0.206 123 Q C -0.372 175.405 176.000 -0.371 0.000 0.947 123 Q CA 0.134 55.810 55.803 -0.213 0.000 0.937 123 Q CB 0.421 29.053 28.738 -0.177 0.000 1.025 123 Q HN 0.135 8.405 8.270 -0.000 0.000 0.511 124 K N 0.467 120.495 120.400 -0.619 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.269 124 K C -0.716 175.144 176.600 -1.233 0.000 1.098 124 K CA 0.506 55.981 56.287 -1.353 0.000 0.785 124 K CB -1.303 30.663 32.500 -0.891 0.000 1.242 124 K HN 0.260 8.510 8.250 -0.000 0.000 0.491 125 R N 0.282 120.360 120.500 -0.704 0.000 3.436 125 R HA 0.104 4.443 4.340 -0.002 0.000 0.247 125 R C 0.747 176.944 176.300 -0.171 0.000 1.434 125 R CA -0.367 55.517 56.100 -0.362 0.000 1.543 125 R CB -0.134 30.048 30.300 -0.197 0.000 1.289 125 R HN 0.283 8.553 8.270 -0.000 0.000 0.664 126 W N 0.733 122.055 121.300 0.038 0.000 2.317 126 W HA -0.226 4.434 4.660 -0.000 0.000 0.318 126 W C 1.266 177.832 176.519 0.077 0.000 1.227 126 W CA 0.583 57.968 57.345 0.067 0.000 1.269 126 W CB -0.103 29.398 29.460 0.067 0.000 1.155 126 W HN 0.369 8.550 8.180 -0.000 0.000 0.484 127 D N 0.172 120.727 120.400 0.259 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 127 D C 1.840 178.216 176.300 0.127 0.000 0.987 127 D CA 1.602 55.704 54.000 0.170 0.000 0.829 127 D CB -0.554 40.315 40.800 0.115 0.000 0.961 127 D HN 0.275 8.645 8.370 -0.000 0.000 0.460 128 E N 0.335 120.584 120.200 0.081 0.000 2.077 128 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 128 E C 2.101 178.733 176.600 0.054 0.000 0.989 128 E CA 1.016 57.440 56.400 0.040 0.000 0.800 128 E CB -0.094 29.600 29.700 -0.010 0.000 0.746 128 E HN 0.222 8.582 8.360 -0.000 0.000 0.452 129 A N 1.534 124.408 122.820 0.090 0.000 1.902 129 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 129 A C 2.411 180.148 177.584 0.255 0.000 1.181 129 A CA 1.730 53.826 52.037 0.098 0.000 0.623 129 A CB -0.686 18.423 19.000 0.181 0.000 0.818 129 A HN 0.297 8.447 8.150 -0.000 0.000 0.443 130 A N -0.667 122.345 122.820 0.320 0.000 1.933 130 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 130 A C 2.221 179.940 177.584 0.226 0.000 1.175 130 A CA 1.800 54.047 52.037 0.349 0.000 0.628 130 A CB -0.861 18.294 19.000 0.258 0.000 0.814 130 A HN 0.388 8.538 8.150 -0.000 0.000 0.444 131 V N 0.987 120.978 119.914 0.128 0.000 2.358 131 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 131 V C 2.489 178.609 176.094 0.044 0.000 1.047 131 V CA 2.060 64.392 62.300 0.052 0.000 1.035 131 V CB -0.864 30.977 31.823 0.029 0.000 0.658 131 V HN 0.746 8.936 8.190 -0.000 0.000 0.452 132 N N -0.155 118.574 118.700 0.049 0.000 2.188 132 N HA -0.159 4.580 4.740 -0.002 0.000 0.184 132 N C 1.925 177.493 175.510 0.098 0.000 1.018 132 N CA 1.457 54.511 53.050 0.007 0.000 0.858 132 N CB -0.169 38.268 38.487 -0.083 0.000 0.989 132 N HN 0.476 8.856 8.380 -0.000 0.000 0.426 133 F N 1.364 121.427 119.950 0.188 0.000 2.269 133 F HA -0.086 4.440 4.527 -0.001 0.000 0.301 133 F C 2.449 178.460 175.800 0.351 0.000 1.082 133 F CA 0.954 59.190 58.000 0.393 0.000 1.360 133 F CB -0.065 39.185 39.000 0.418 0.000 1.041 133 F HN 0.109 8.409 8.300 -0.000 0.000 0.512 134 A N -0.381 122.555 122.820 0.195 0.000 2.119 134 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 134 A C 1.135 178.623 177.584 -0.160 0.000 1.153 134 A CA 0.567 52.409 52.037 -0.326 0.000 0.692 134 A CB -0.471 18.056 19.000 -0.789 0.000 0.799 134 A HN 0.217 8.367 8.150 -0.000 0.000 0.458 135 K N 1.777 122.199 120.400 0.036 0.000 2.333 135 K HA 0.291 4.609 4.320 -0.002 0.000 0.241 135 K C -0.690 175.986 176.600 0.127 0.000 1.193 135 K CA 0.200 56.518 56.287 0.051 0.000 1.142 135 K CB -0.025 32.483 32.500 0.014 0.000 1.731 135 K HN 0.475 8.725 8.250 -0.000 0.000 0.344 136 S N -0.929 114.911 115.700 0.234 0.000 2.565 136 S HA 0.272 4.741 4.470 -0.002 0.000 0.269 136 S C 0.488 175.281 174.600 0.321 0.000 1.153 136 S CA -1.175 57.189 58.200 0.272 0.000 0.835 136 S CB 1.899 65.417 63.200 0.531 0.000 1.122 136 S HN 0.502 8.812 8.310 -0.000 0.000 0.462 137 R N -0.172 120.483 120.500 0.258 0.000 2.091 137 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 137 R C 1.906 178.410 176.300 0.340 0.000 1.136 137 R CA 2.144 58.388 56.100 0.239 0.000 0.959 137 R CB -0.499 29.916 30.300 0.191 0.000 0.856 137 R HN 0.789 9.059 8.270 -0.000 0.000 0.437 138 W N 0.697 122.166 121.300 0.282 0.000 2.302 138 W HA -0.333 4.327 4.660 -0.001 0.000 0.320 138 W C 1.887 178.564 176.519 0.263 0.000 1.241 138 W CA 2.057 59.584 57.345 0.302 0.000 1.264 138 W CB -1.044 28.691 29.460 0.457 0.000 1.154 138 W HN 0.229 8.409 8.180 -0.000 0.000 0.483 139 Y N 1.521 121.848 120.300 0.046 0.000 2.200 139 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 139 Y C 2.215 178.048 175.900 -0.112 0.000 1.137 139 Y CA 2.713 60.667 58.100 -0.244 0.000 1.163 139 Y CB -1.012 37.417 38.460 -0.053 0.000 0.988 139 Y HN 0.033 8.313 8.280 -0.000 0.000 0.518 140 N N -0.484 118.270 118.700 0.089 0.000 2.120 140 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 140 N C 1.672 177.135 175.510 -0.079 0.000 1.024 140 N CA 1.574 54.618 53.050 -0.009 0.000 0.852 140 N CB -0.099 38.445 38.487 0.095 0.000 1.003 140 N HN 0.375 8.755 8.380 -0.000 0.000 0.424 141 Q N -0.501 119.287 119.800 -0.019 0.000 2.137 141 Q HA 0.038 4.377 4.340 -0.002 0.000 0.198 141 Q C 0.451 176.407 176.000 -0.073 0.000 0.960 141 Q CA 1.071 56.863 55.803 -0.018 0.000 0.847 141 Q CB -0.091 28.679 28.738 0.052 0.000 0.915 141 Q HN 0.440 8.710 8.270 -0.000 0.000 0.448 142 T N -1.506 112.967 114.554 -0.136 0.000 3.401 142 T HA 0.294 4.643 4.350 -0.002 0.000 0.341 142 T C -2.307 172.177 174.700 -0.360 0.000 1.674 142 T CA -1.607 60.391 62.100 -0.171 0.000 1.600 142 T CB 1.363 70.198 68.868 -0.055 0.000 0.974 142 T HN -0.104 8.136 8.240 -0.000 0.000 0.672 143 P HA -0.091 4.329 4.420 -0.000 0.000 0.216 143 P C 1.166 178.206 177.300 -0.433 0.000 1.153 143 P CA 1.062 63.772 63.100 -0.651 0.000 0.848 143 P CB 0.150 31.459 31.700 -0.651 0.000 0.787 144 N N -0.470 118.068 118.700 -0.270 0.000 2.142 144 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 144 N C 2.195 177.600 175.510 -0.175 0.000 1.023 144 N CA 0.393 53.328 53.050 -0.191 0.000 0.852 144 N CB -0.242 38.162 38.487 -0.137 0.000 0.998 144 N HN 0.051 8.431 8.380 -0.000 0.000 0.424 145 R N 1.322 121.729 120.500 -0.155 0.000 2.073 145 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 145 R C 2.201 178.429 176.300 -0.120 0.000 1.134 145 R CA 1.386 57.438 56.100 -0.080 0.000 0.952 145 R CB -0.281 30.029 30.300 0.017 0.000 0.850 145 R HN 0.155 8.425 8.270 -0.000 0.000 0.433 146 A N 1.447 124.054 122.820 -0.356 0.000 1.908 146 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 146 A C 2.059 179.485 177.584 -0.264 0.000 1.181 146 A CA 1.771 53.396 52.037 -0.687 0.000 0.627 146 A CB -0.390 17.829 19.000 -1.302 0.000 0.818 146 A HN 0.358 8.508 8.150 -0.000 0.000 0.445 147 K N -0.774 119.536 120.400 -0.150 0.000 2.103 147 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 147 K C 2.335 178.909 176.600 -0.044 0.000 1.048 147 K CA 1.478 57.754 56.287 -0.017 0.000 0.930 147 K CB -0.186 32.301 32.500 -0.021 0.000 0.716 147 K HN 0.418 8.668 8.250 -0.000 0.000 0.444 148 R N 0.327 120.765 120.500 -0.103 0.000 2.075 148 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 148 R C 2.317 178.627 176.300 0.017 0.000 1.126 148 R CA 1.186 57.194 56.100 -0.153 0.000 0.963 148 R CB -0.384 29.673 30.300 -0.406 0.000 0.858 148 R HN 0.012 8.282 8.270 -0.000 0.000 0.435 149 V N 1.350 121.317 119.914 0.088 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 149 V C 2.243 178.327 176.094 -0.018 0.000 1.047 149 V CA 1.598 63.942 62.300 0.073 0.000 1.035 149 V CB -0.325 31.640 31.823 0.237 0.000 0.658 149 V HN 0.274 8.464 8.190 -0.000 0.000 0.452 150 I N -0.145 120.490 120.570 0.108 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 150 I C 2.514 178.709 176.117 0.129 0.000 1.100 150 I CA 1.786 63.198 61.300 0.186 0.000 1.374 150 I CB -0.508 37.599 38.000 0.178 0.000 1.057 150 I HN 0.302 8.512 8.210 -0.000 0.000 0.413 151 T N -0.026 114.559 114.554 0.052 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 151 T C 1.862 176.543 174.700 -0.032 0.000 1.044 151 T CA 1.953 64.066 62.100 0.021 0.000 1.139 151 T CB -0.264 68.603 68.868 -0.002 0.000 0.867 151 T HN 0.399 8.639 8.240 -0.000 0.000 0.454 152 T N 1.346 115.851 114.554 -0.080 0.000 2.737 152 T HA 0.020 4.369 4.350 -0.002 0.000 0.265 152 T C 1.602 176.130 174.700 -0.288 0.000 1.038 152 T CA 1.003 62.963 62.100 -0.234 0.000 1.144 152 T CB -0.525 68.174 68.868 -0.282 0.000 0.866 152 T HN 0.396 8.636 8.240 -0.000 0.000 0.434 153 F N 1.010 120.868 119.950 -0.153 0.000 2.186 153 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 153 F C 2.765 178.455 175.800 -0.184 0.000 1.090 153 F CA 0.710 58.614 58.000 -0.160 0.000 1.307 153 F CB -0.094 38.896 39.000 -0.016 0.000 1.019 153 F HN -0.034 8.266 8.300 -0.000 0.000 0.489 154 R N 0.289 120.866 120.500 0.128 0.000 2.075 154 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 154 R C 2.131 178.362 176.300 -0.115 0.000 1.126 154 R CA 1.984 58.144 56.100 0.099 0.000 0.963 154 R CB -0.348 30.029 30.300 0.128 0.000 0.858 154 R HN 0.340 8.610 8.270 -0.000 0.000 0.435 155 T N -4.567 109.879 114.554 -0.179 0.000 3.015 155 T HA 0.205 4.554 4.350 -0.002 0.000 0.250 155 T C 1.264 175.760 174.700 -0.340 0.000 1.057 155 T CA 0.502 62.472 62.100 -0.216 0.000 1.066 155 T CB 0.661 69.456 68.868 -0.122 0.000 0.959 155 T HN 0.377 8.617 8.240 -0.000 0.000 0.488 156 G N 1.805 110.344 108.800 -0.434 0.000 2.160 156 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.251 156 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.251 156 G C 0.221 174.868 174.900 -0.420 0.000 1.008 156 G CA 0.798 45.614 45.100 -0.473 0.000 0.724 156 G HN 1.282 9.572 8.290 -0.000 0.000 0.514 157 T N -4.527 109.802 114.554 -0.374 0.000 2.888 157 T HA 0.597 4.946 4.350 -0.002 0.000 0.288 157 T C 0.211 174.716 174.700 -0.326 0.000 1.063 157 T CA -0.630 61.284 62.100 -0.310 0.000 1.010 157 T CB 1.425 70.224 68.868 -0.116 0.000 1.214 157 T HN 0.334 8.574 8.240 -0.000 0.000 0.533 158 W N 0.469 121.764 121.300 -0.008 0.000 3.151 158 W HA 0.278 4.938 4.660 -0.001 0.000 0.424 158 W C 0.714 177.282 176.519 0.083 0.000 1.012 158 W CA -0.624 56.752 57.345 0.052 0.000 2.018 158 W CB 0.160 29.635 29.460 0.026 0.000 1.087 158 W HN 0.735 8.915 8.180 -0.000 0.000 0.740 159 D N 0.773 121.284 120.400 0.184 0.000 2.182 159 D HA -0.197 4.442 4.640 -0.002 0.000 0.201 159 D C 2.190 178.548 176.300 0.097 0.000 0.986 159 D CA 1.525 55.597 54.000 0.121 0.000 0.847 159 D CB -0.383 40.446 40.800 0.048 0.000 0.942 159 D HN 0.221 8.591 8.370 -0.000 0.000 0.467 160 A N -0.776 122.095 122.820 0.084 0.000 2.168 160 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 160 A C 1.195 178.634 177.584 -0.242 0.000 1.152 160 A CA 0.687 52.669 52.037 -0.092 0.000 0.716 160 A CB -0.409 18.482 19.000 -0.182 0.000 0.794 160 A HN 0.275 8.425 8.150 -0.000 0.000 0.465 161 Y N -0.719 119.638 120.300 0.096 0.000 2.445 161 Y HA 0.253 4.801 4.550 -0.002 0.000 0.247 161 Y C 0.589 176.507 175.900 0.030 0.000 1.129 161 Y CA -0.292 57.848 58.100 0.066 0.000 1.251 161 Y CB 0.423 38.940 38.460 0.095 0.000 1.176 161 Y HN 0.026 8.306 8.280 -0.000 0.000 0.522 162 K N 1.312 121.814 120.400 0.170 0.000 2.298 162 K HA 0.103 4.422 4.320 -0.002 0.000 0.280 162 K C 0.101 176.729 176.600 0.046 0.000 1.032 162 K CA 0.384 56.729 56.287 0.097 0.000 0.958 162 K CB 0.210 32.769 32.500 0.099 0.000 0.978 162 K HN 0.330 8.580 8.250 -0.000 0.000 0.472 163 N N 0.023 118.739 118.700 0.027 0.000 2.829 163 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 163 N C -0.861 174.649 175.510 0.000 0.000 1.090 163 N CA 0.330 53.385 53.050 0.009 0.000 0.781 163 N CB -1.256 37.234 38.487 0.006 0.000 1.124 163 N HN 0.327 8.707 8.380 -0.000 0.000 0.559 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 164 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 164 L HN 0.000 8.230 8.230 -0.000 0.000 0.502