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 1dro_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGTGAGEGH EGYVTRKHEW DSTTKKASNR SWDKVYMAAK AGRISFYKDQ DATA SEQUENCE KGYKSNPELT FRGEPSYDLQ NAAIEIASDY TKKKHVLRVK LANGALFLLQ DATA SEQUENCE AHDDTEMSQW VTSLKAQSDS TA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N -1.048 114.647 115.700 -0.008 0.000 3.186 2 S HA 0.369 4.834 4.470 -0.007 0.000 0.253 2 S C 0.964 175.559 174.600 -0.009 0.000 1.071 2 S CA 0.625 58.820 58.200 -0.008 0.000 0.796 2 S CB 1.254 64.450 63.200 -0.008 0.000 0.818 2 S HN 0.758 9.062 8.310 -0.010 0.000 0.498 3 G N 1.412 110.206 108.800 -0.010 0.000 2.971 3 G HA2 0.228 4.183 3.960 -0.009 0.000 0.235 3 G HA3 0.228 4.182 3.960 -0.011 0.000 0.235 3 G C -1.257 173.637 174.900 -0.009 0.000 1.351 3 G CA -0.275 44.819 45.100 -0.010 0.000 1.039 3 G HN -0.577 7.707 8.290 -0.011 0.000 0.563 4 T N 1.863 116.412 114.554 -0.008 0.000 2.904 4 T HA 0.087 4.435 4.350 -0.003 0.000 0.290 4 T C 0.753 175.448 174.700 -0.008 0.000 1.018 4 T CA 0.276 62.373 62.100 -0.006 0.000 1.075 4 T CB 0.744 69.610 68.868 -0.004 0.000 0.986 4 T HN -0.053 8.181 8.240 -0.009 0.000 0.523 5 G N 2.714 111.512 108.800 -0.003 0.000 2.873 5 G HA2 0.115 4.065 3.960 -0.017 0.000 0.170 5 G HA3 0.115 4.074 3.960 -0.002 0.000 0.170 5 G C -1.390 173.504 174.900 -0.010 0.000 1.608 5 G CA -0.364 44.731 45.100 -0.008 0.000 1.084 5 G HN 0.116 8.409 8.290 0.004 0.000 0.563 6 A N 0.256 123.074 122.820 -0.004 0.000 1.833 6 A HA -0.169 4.131 4.320 -0.033 0.000 0.215 6 A C 0.794 178.380 177.584 0.003 0.000 1.275 6 A CA 1.423 53.454 52.037 -0.010 0.000 0.602 6 A CB -0.280 18.720 19.000 -0.000 0.000 0.929 6 A HN 0.018 8.367 8.150 0.006 -0.196 0.462 7 G N -1.664 107.155 108.800 0.031 0.000 2.975 7 G HA2 0.026 3.998 3.960 0.020 0.000 0.159 7 G HA3 0.026 4.016 3.960 0.049 0.000 0.159 7 G C -1.280 173.643 174.900 0.037 0.000 1.525 7 G CA -0.498 44.623 45.100 0.035 0.000 1.075 7 G HN 0.091 8.413 8.290 0.053 0.000 0.574 8 E N 1.948 122.177 120.200 0.049 0.000 2.346 8 E HA 0.194 4.569 4.350 0.042 0.000 0.239 8 E C -1.260 175.385 176.600 0.074 0.000 0.943 8 E CA -0.488 55.943 56.400 0.051 0.000 0.751 8 E CB 0.283 30.010 29.700 0.045 0.000 1.241 8 E HN 0.148 8.540 8.360 0.054 0.000 0.423 9 G N 0.608 109.457 108.800 0.082 0.000 2.348 9 G HA2 0.097 4.123 3.960 0.111 0.000 0.296 9 G HA3 0.097 4.149 3.960 0.154 0.000 0.296 9 G C -2.339 172.632 174.900 0.118 0.000 1.258 9 G CA 0.102 45.273 45.100 0.118 0.000 0.868 9 G HN -0.279 8.051 8.290 0.067 0.000 0.488 10 H N 1.600 120.635 119.070 -0.059 0.000 2.479 10 H HA 0.341 4.702 4.556 -0.324 0.000 0.335 10 H C -1.560 173.536 175.328 -0.387 0.000 1.142 10 H CA -0.331 55.472 56.048 -0.407 0.000 1.234 10 H CB 2.886 32.163 29.762 -0.807 0.000 1.503 10 H HN -0.188 8.251 8.280 0.266 0.000 0.510 11 E N 1.624 121.468 120.200 -0.593 0.000 2.278 11 E HA 0.620 5.291 4.350 0.293 -0.145 0.272 11 E C -1.500 175.024 176.600 -0.127 0.000 0.890 11 E CA -1.341 54.998 56.400 -0.102 0.000 0.770 11 E CB 2.653 32.364 29.700 0.018 0.000 1.212 11 E HN 0.160 7.946 8.360 -0.955 0.000 0.415 12 G N 2.421 111.401 108.800 0.300 0.000 2.673 12 G HA2 0.176 4.141 3.960 0.008 0.000 0.292 12 G HA3 0.176 4.325 3.960 0.316 0.000 0.292 12 G C -2.365 172.706 174.900 0.286 0.000 1.450 12 G CA -0.456 44.788 45.100 0.239 0.000 0.837 12 G HN -0.269 8.393 8.290 0.621 0.000 0.505 13 Y N -0.148 120.187 120.300 0.058 0.000 2.680 13 Y HA 0.397 4.921 4.550 -0.384 -0.205 0.356 13 Y C -0.622 175.132 175.900 -0.243 0.000 1.122 13 Y CA -3.273 54.596 58.100 -0.385 0.000 1.509 13 Y CB -2.389 35.468 38.460 -1.005 0.000 1.245 13 Y HN 0.133 8.208 8.280 -0.342 0.000 0.513 14 V N -0.193 119.709 119.914 -0.019 0.000 3.119 14 V HA 0.440 4.542 4.120 -0.030 0.000 0.311 14 V C -1.393 174.617 176.094 -0.140 0.000 1.259 14 V CA -2.837 59.423 62.300 -0.066 0.000 1.067 14 V CB 2.641 34.391 31.823 -0.122 0.000 1.123 14 V HN 0.009 8.151 8.190 -0.080 0.000 0.463 15 T N 2.782 117.274 114.554 -0.103 0.000 3.145 15 T HA 0.498 4.997 4.350 -0.086 -0.201 0.362 15 T C -0.723 173.995 174.700 0.031 0.000 1.340 15 T CA -0.154 61.922 62.100 -0.039 0.000 1.069 15 T CB -0.552 68.317 68.868 0.002 0.000 1.129 15 T HN -0.060 8.131 8.240 -0.082 0.000 0.585 16 R N 5.394 125.802 120.500 -0.154 0.000 2.674 16 R HA 0.320 4.565 4.340 -0.289 -0.079 0.266 16 R C -2.104 173.929 176.300 -0.445 0.000 1.016 16 R CA -1.457 54.455 56.100 -0.314 0.000 1.062 16 R CB 3.009 33.062 30.300 -0.411 0.000 1.142 16 R HN -0.156 7.983 8.270 -0.218 0.000 0.517 17 K N 2.358 122.271 120.400 -0.812 0.000 2.592 17 K HA 0.400 4.316 4.320 -0.672 0.000 0.212 17 K C -0.509 175.699 176.600 -0.655 0.000 1.013 17 K CA -2.023 53.656 56.287 -1.013 0.000 1.034 17 K CB 1.039 32.207 32.500 -2.219 0.000 1.292 17 K HN -0.085 7.557 8.250 -0.828 0.112 0.521 18 H N 4.422 123.211 119.070 -0.469 0.000 2.503 18 H HA -0.151 4.606 4.556 0.253 -0.049 0.375 18 H C -0.156 175.138 175.328 -0.057 0.000 1.801 18 H CA -0.474 55.558 56.048 -0.027 0.000 1.450 18 H CB 0.460 30.318 29.762 0.159 0.000 1.601 18 H HN 0.293 8.523 8.280 -0.083 0.000 0.581 19 E N -0.176 119.889 120.200 -0.223 0.000 3.595 19 E HA -0.366 3.912 4.350 -0.245 -0.075 0.289 19 E C -1.544 174.806 176.600 -0.417 0.000 0.821 19 E CA 1.586 57.794 56.400 -0.320 0.000 0.990 19 E CB 0.041 29.744 29.700 0.005 0.000 0.947 19 E HN 0.167 8.787 8.360 0.432 0.000 0.547 20 W N 5.895 127.031 121.300 -0.273 0.000 2.864 20 W HA 0.238 4.777 4.660 -0.200 0.000 0.343 20 W C -1.431 175.028 176.519 -0.101 0.000 1.109 20 W CA -1.348 55.884 57.345 -0.189 0.000 1.192 20 W CB 3.267 32.627 29.460 -0.167 0.000 1.426 20 W HN 0.209 8.394 8.180 0.009 0.000 0.529 21 D N -0.035 120.499 120.400 0.223 0.000 3.486 21 D HA 0.052 4.686 4.640 -0.010 0.000 0.294 21 D C -2.161 174.128 176.300 -0.018 0.000 1.593 21 D CA -0.092 53.937 54.000 0.048 0.000 0.776 21 D CB 0.343 41.182 40.800 0.065 0.000 1.353 21 D HN 0.109 8.743 8.370 0.439 0.000 0.608 22 S N 0.240 115.851 115.700 -0.148 0.000 2.569 22 S HA 0.100 4.518 4.470 -0.086 0.000 0.280 22 S C -0.724 173.673 174.600 -0.339 0.000 1.111 22 S CA 0.026 58.134 58.200 -0.153 0.000 0.887 22 S CB 2.381 65.592 63.200 0.017 0.000 1.095 22 S HN -0.397 7.719 8.310 -0.324 0.000 0.476 23 T N 1.276 115.710 114.554 -0.199 0.000 3.571 23 T HA 0.268 4.430 4.350 -0.313 0.000 0.292 23 T C -0.756 173.882 174.700 -0.103 0.000 0.994 23 T CA -0.243 61.735 62.100 -0.203 0.000 0.996 23 T CB 0.350 69.121 68.868 -0.161 0.000 1.185 23 T HN 0.146 8.321 8.240 -0.108 0.000 0.482 24 T N 1.426 115.944 114.554 -0.059 0.000 2.771 24 T HA 0.216 4.559 4.350 -0.012 0.000 0.291 24 T C -0.080 174.632 174.700 0.020 0.000 0.954 24 T CA -0.362 61.734 62.100 -0.005 0.000 1.045 24 T CB 0.809 69.692 68.868 0.025 0.000 0.917 24 T HN -0.382 7.818 8.240 -0.066 0.000 0.484 25 K N 5.345 125.758 120.400 0.020 0.000 3.114 25 K HA 0.079 4.602 4.320 0.062 -0.166 0.265 25 K C -1.300 175.318 176.600 0.031 0.000 2.535 25 K CA 0.268 56.580 56.287 0.041 0.000 1.519 25 K CB 1.120 33.648 32.500 0.047 0.000 2.789 25 K HN 0.187 8.442 8.250 0.008 0.000 0.450 26 K N -2.010 118.401 120.400 0.018 0.000 6.395 26 K HA -0.436 3.888 4.320 0.006 0.000 0.314 26 K C 1.521 178.132 176.600 0.020 0.000 0.630 26 K CA 2.208 58.503 56.287 0.013 0.000 1.058 26 K CB -1.312 31.193 32.500 0.010 0.000 0.792 26 K HN 0.223 8.479 8.250 0.010 0.000 0.909 27 A N 0.057 122.889 122.820 0.019 0.000 1.843 27 A HA -0.030 4.300 4.320 0.017 0.000 0.213 27 A C 0.225 177.826 177.584 0.028 0.000 1.202 27 A CA 1.549 53.597 52.037 0.019 0.000 0.607 27 A CB 0.345 19.353 19.000 0.013 0.000 0.847 27 A HN 0.209 8.369 8.150 0.018 0.000 0.445 28 S N -3.421 112.296 115.700 0.029 0.000 5.292 28 S HA 0.038 4.536 4.470 0.047 0.000 0.140 28 S C -1.929 172.696 174.600 0.042 0.000 1.134 28 S CA 0.132 58.351 58.200 0.032 0.000 1.221 28 S CB 1.706 64.912 63.200 0.009 0.000 2.080 28 S HN -0.115 8.210 8.310 0.025 0.000 0.736 29 N N 0.422 119.142 118.700 0.032 0.000 2.394 29 N HA -0.206 4.555 4.740 0.036 0.000 0.288 29 N C -1.446 174.106 175.510 0.070 0.000 1.501 29 N CA 0.216 53.294 53.050 0.047 0.000 0.707 29 N CB 0.320 38.840 38.487 0.055 0.000 0.936 29 N HN 0.036 8.427 8.380 0.018 0.000 0.475 30 R N 2.281 122.814 120.500 0.054 0.000 2.758 30 R HA -0.183 4.175 4.340 0.029 0.000 0.263 30 R C -1.280 175.115 176.300 0.159 0.000 1.010 30 R CA 1.253 57.392 56.100 0.065 0.000 1.114 30 R CB 0.381 30.701 30.300 0.032 0.000 0.985 30 R HN 0.243 8.534 8.270 0.035 0.000 0.439 31 S N 0.145 115.997 115.700 0.253 0.000 3.113 31 S HA 0.206 4.859 4.470 0.304 0.000 0.265 31 S C -0.684 174.132 174.600 0.359 0.000 1.079 31 S CA 0.021 58.459 58.200 0.397 0.000 0.892 31 S CB 0.696 64.298 63.200 0.670 0.000 0.880 31 S HN 0.180 8.604 8.310 0.191 0.000 0.444 32 W N -0.079 121.194 121.300 -0.046 0.000 1.900 32 W HA -0.134 4.361 4.660 -0.275 0.000 0.357 32 W C 0.047 176.487 176.519 -0.132 0.000 1.390 32 W CA 0.251 57.492 57.345 -0.174 0.000 1.428 32 W CB 0.390 29.731 29.460 -0.199 0.000 1.295 32 W HN -0.625 7.941 8.180 0.644 0.000 0.666 33 D N -1.038 119.403 120.400 0.069 0.000 2.581 33 D HA 0.227 4.865 4.640 -0.003 0.000 0.232 33 D C -1.662 174.578 176.300 -0.100 0.000 1.143 33 D CA -0.721 53.258 54.000 -0.034 0.000 0.881 33 D CB 4.166 44.922 40.800 -0.074 0.000 1.500 33 D HN 0.031 8.419 8.370 0.030 0.000 0.458 34 K N 3.811 124.124 120.400 -0.145 0.000 2.473 34 K HA 0.448 4.876 4.320 -0.177 -0.215 0.246 34 K C -1.418 175.015 176.600 -0.280 0.000 1.011 34 K CA -0.950 55.223 56.287 -0.189 0.000 0.984 34 K CB 0.317 32.722 32.500 -0.158 0.000 1.250 34 K HN 0.212 8.383 8.250 -0.132 0.000 0.454 35 V N 1.772 121.495 119.914 -0.318 0.000 3.087 35 V HA 0.285 4.161 4.120 -0.407 0.000 0.311 35 V C -2.766 173.126 176.094 -0.337 0.000 1.333 35 V CA -2.865 59.204 62.300 -0.384 0.000 1.054 35 V CB 3.157 34.702 31.823 -0.463 0.000 1.123 35 V HN 0.093 8.112 8.190 -0.286 0.000 0.473 36 Y N -0.941 119.106 120.300 -0.423 0.000 2.751 36 Y HA 0.105 4.462 4.550 -0.323 0.000 0.333 36 Y C -0.999 174.419 175.900 -0.804 0.000 1.122 36 Y CA -0.788 56.960 58.100 -0.588 0.000 1.367 36 Y CB -0.674 37.305 38.460 -0.802 0.000 1.242 36 Y HN -0.346 7.761 8.280 -0.288 0.000 0.505 37 M N 4.185 123.659 119.600 -0.211 0.000 2.235 37 M HA 0.009 4.450 4.480 -0.064 0.000 0.351 37 M C -1.608 174.760 176.300 0.113 0.000 1.178 37 M CA -0.960 54.296 55.300 -0.074 0.000 1.143 37 M CB 1.730 34.269 32.600 -0.101 0.000 1.530 37 M HN -0.423 7.806 8.290 -0.102 0.000 0.461 38 A N 4.213 127.180 122.820 0.245 0.000 3.030 38 A HA 0.451 4.945 4.320 0.290 0.000 0.335 38 A C -2.424 175.316 177.584 0.259 0.000 1.089 38 A CA -1.075 51.143 52.037 0.302 0.000 0.807 38 A CB 0.576 19.836 19.000 0.433 0.000 1.099 38 A HN 0.659 9.014 8.150 0.341 0.000 0.474 39 A N 0.885 123.877 122.820 0.287 0.000 2.588 39 A HA 0.838 5.389 4.320 0.107 -0.167 0.290 39 A C -2.629 175.126 177.584 0.284 0.000 1.136 39 A CA -0.967 51.175 52.037 0.176 0.000 0.681 39 A CB 3.154 22.179 19.000 0.041 0.000 1.282 39 A HN -0.507 7.896 8.150 0.421 0.000 0.421 40 K N 0.201 120.721 120.400 0.201 0.000 2.997 40 K HA 0.111 4.667 4.320 0.393 0.000 0.259 40 K C -1.477 175.281 176.600 0.263 0.000 2.334 40 K CA 1.021 57.481 56.287 0.287 0.000 1.377 40 K CB 2.398 35.051 32.500 0.255 0.000 2.602 40 K HN -0.050 8.258 8.250 0.097 0.000 0.425 41 A N -1.210 121.738 122.820 0.213 0.000 2.604 41 A HA 0.304 4.798 4.320 0.289 0.000 0.206 41 A C -1.888 175.790 177.584 0.157 0.000 1.959 41 A CA 0.753 52.917 52.037 0.212 0.000 1.535 41 A CB 0.622 19.726 19.000 0.174 0.000 0.924 41 A HN 0.318 8.570 8.150 0.171 0.000 0.640 42 G N -1.837 107.052 108.800 0.148 0.000 2.371 42 G HA2 0.198 4.234 3.960 0.105 0.000 0.205 42 G HA3 0.198 4.434 3.960 0.091 -0.221 0.205 42 G C -1.547 173.421 174.900 0.113 0.000 1.486 42 G CA 0.295 45.462 45.100 0.112 0.000 0.553 42 G HN 0.301 8.686 8.290 0.158 0.000 1.124 43 R N -2.356 118.208 120.500 0.106 0.000 2.629 43 R HA 0.275 4.771 4.340 0.138 -0.073 0.266 43 R C -2.348 173.968 176.300 0.026 0.000 1.051 43 R CA -0.619 55.535 56.100 0.089 0.000 0.895 43 R CB 4.761 35.096 30.300 0.060 0.000 1.246 43 R HN -0.729 7.601 8.270 0.101 0.000 0.459 44 I N 0.405 120.953 120.570 -0.037 0.000 2.566 44 I HA 0.160 4.211 4.170 -0.198 0.000 0.303 44 I C -0.480 175.506 176.117 -0.219 0.000 0.983 44 I CA -2.314 58.836 61.300 -0.250 0.000 1.235 44 I CB 1.793 39.411 38.000 -0.636 0.000 1.386 44 I HN -0.636 7.548 8.210 0.088 0.079 0.494 45 S N 3.148 118.730 115.700 -0.196 0.000 2.603 45 S HA 0.212 4.698 4.470 -0.163 -0.113 0.274 45 S C -2.089 172.644 174.600 0.223 0.000 1.168 45 S CA -0.402 57.775 58.200 -0.039 0.000 0.963 45 S CB 1.967 65.250 63.200 0.139 0.000 1.078 45 S HN 0.169 8.413 8.310 -0.111 0.000 0.477 46 F N 4.208 124.238 119.950 0.132 0.000 2.532 46 F HA 0.378 4.903 4.527 -0.004 0.000 0.321 46 F C -1.082 174.796 175.800 0.130 0.000 1.089 46 F CA -3.121 54.923 58.000 0.073 0.000 0.926 46 F CB 3.446 42.460 39.000 0.024 0.000 1.168 46 F HN -0.214 8.127 8.300 0.067 0.000 0.459 47 Y N -1.554 118.787 120.300 0.068 0.000 2.436 47 Y HA 0.200 4.727 4.550 -0.037 0.000 0.327 47 Y C -1.662 174.198 175.900 -0.068 0.000 1.138 47 Y CA -1.196 56.822 58.100 -0.137 0.000 1.042 47 Y CB 1.763 39.810 38.460 -0.687 0.000 1.302 47 Y HN -0.019 8.219 8.280 -0.069 0.000 0.439 48 K N 1.002 121.370 120.400 -0.054 0.000 2.031 48 K HA -0.270 3.803 4.320 -0.411 0.000 0.205 48 K C -0.517 176.108 176.600 0.041 0.000 1.049 48 K CA 2.363 58.468 56.287 -0.303 0.000 0.939 48 K CB 0.152 32.197 32.500 -0.759 0.000 0.717 48 K HN 0.294 8.629 8.250 0.142 0.000 0.438 49 D N -7.342 113.160 120.400 0.170 0.000 2.895 49 D HA 0.074 5.009 4.640 0.491 0.000 0.320 49 D C -1.075 175.367 176.300 0.237 0.000 1.249 49 D CA -0.338 53.839 54.000 0.294 0.000 0.997 49 D CB 2.325 43.237 40.800 0.188 0.000 1.430 49 D HN -0.676 7.759 8.370 0.110 0.000 0.558 50 Q N -0.369 119.550 119.800 0.197 0.000 3.027 50 Q HA -0.017 4.510 4.340 0.310 0.000 0.260 50 Q C -1.059 175.041 176.000 0.167 0.000 1.379 50 Q CA 0.258 56.182 55.803 0.202 0.000 1.038 50 Q CB -1.859 26.958 28.738 0.132 0.000 1.578 50 Q HN 0.313 8.699 8.270 0.193 0.000 0.571 51 K N -0.025 120.473 120.400 0.163 0.000 3.233 51 K HA 0.150 4.537 4.320 0.111 0.000 0.241 51 K C 1.632 178.313 176.600 0.136 0.000 1.172 51 K CA 0.318 56.684 56.287 0.132 0.000 1.272 51 K CB 0.118 32.695 32.500 0.128 0.000 1.914 51 K HN -0.530 7.779 8.250 0.150 0.032 0.454 52 G N -0.279 108.602 108.800 0.136 0.000 2.503 52 G HA2 -0.285 3.736 3.960 0.102 0.000 0.221 52 G HA3 -0.285 3.940 3.960 0.124 -0.190 0.221 52 G C 1.277 176.292 174.900 0.192 0.000 1.131 52 G CA 2.047 47.226 45.100 0.132 0.000 0.756 52 G HN 0.184 8.555 8.290 0.136 0.000 0.572 53 Y N 1.093 121.407 120.300 0.023 0.000 2.081 53 Y HA -0.319 4.202 4.550 -0.049 0.000 0.280 53 Y C 1.586 177.464 175.900 -0.038 0.000 1.163 53 Y CA 2.005 60.083 58.100 -0.037 0.000 1.135 53 Y CB -0.622 37.779 38.460 -0.099 0.000 0.970 53 Y HN -0.121 8.306 8.280 0.230 -0.010 0.498 54 K N -2.621 117.868 120.400 0.150 0.000 2.032 54 K HA -0.242 4.097 4.320 0.031 0.000 0.218 54 K C 2.053 178.675 176.600 0.037 0.000 1.054 54 K CA 2.006 58.331 56.287 0.063 0.000 0.941 54 K CB -0.519 32.020 32.500 0.065 0.000 0.720 54 K HN -0.210 8.062 8.250 0.196 0.096 0.449 55 S N -1.056 114.677 115.700 0.055 0.000 2.341 55 S HA -0.108 4.376 4.470 0.022 0.000 0.204 55 S C 0.451 175.065 174.600 0.023 0.000 1.038 55 S CA 1.949 60.171 58.200 0.035 0.000 1.013 55 S CB 1.058 64.284 63.200 0.043 0.000 0.994 55 S HN -0.220 8.076 8.310 0.081 0.062 0.430 56 N N -0.680 118.045 118.700 0.041 0.000 2.284 56 N HA 0.406 5.145 4.740 -0.001 0.000 0.300 56 N C -1.864 173.672 175.510 0.044 0.000 1.047 56 N CA -2.027 51.038 53.050 0.025 0.000 0.821 56 N CB 2.443 40.946 38.487 0.025 0.000 1.337 56 N HN 0.168 8.510 8.380 0.067 0.079 0.482 57 P HA -0.023 4.342 4.420 -0.091 0.000 0.244 57 P C -0.908 176.417 177.300 0.042 0.000 1.211 57 P CA 1.356 64.428 63.100 -0.046 0.000 0.760 57 P CB 0.095 31.722 31.700 -0.122 0.000 0.961 58 E N -3.301 116.937 120.200 0.063 0.000 2.330 58 E HA -0.027 4.364 4.350 0.069 0.000 0.200 58 E C -1.213 175.441 176.600 0.090 0.000 0.922 58 E CA -0.341 56.098 56.400 0.066 0.000 0.935 58 E CB 0.534 30.251 29.700 0.027 0.000 0.917 58 E HN 0.218 8.509 8.360 0.048 0.098 0.491 59 L N 0.348 121.631 121.223 0.099 0.000 2.399 59 L HA 0.357 4.948 4.340 0.068 -0.210 0.265 59 L C -0.750 176.202 176.870 0.138 0.000 1.089 59 L CA -0.586 54.309 54.840 0.092 0.000 0.802 59 L CB 1.273 43.370 42.059 0.064 0.000 1.180 59 L HN -0.672 7.611 8.230 0.089 0.000 0.454 60 T N -3.673 110.939 114.554 0.097 0.000 2.544 60 T HA 0.031 4.603 4.350 0.110 -0.156 0.192 60 T C -0.236 174.549 174.700 0.141 0.000 0.796 60 T CA -0.556 61.601 62.100 0.096 0.000 1.371 60 T CB 1.477 70.348 68.868 0.005 0.000 2.042 60 T HN -0.157 8.122 8.240 0.065 0.000 0.424 61 F N 0.838 120.791 119.950 0.005 0.000 2.692 61 F HA 0.185 4.722 4.527 0.018 0.000 0.303 61 F C 0.854 176.661 175.800 0.012 0.000 1.114 61 F CA -0.300 57.706 58.000 0.010 0.000 1.361 61 F CB 0.230 39.230 39.000 -0.000 0.000 1.063 61 F HN -0.117 8.385 8.300 0.337 0.000 0.550 62 R N -3.742 116.600 120.500 -0.263 0.000 3.789 62 R HA -0.380 4.001 4.340 -0.182 -0.151 0.414 62 R C 0.052 176.018 176.300 -0.558 0.000 0.593 62 R CA 1.565 57.446 56.100 -0.364 0.000 1.562 62 R CB -1.475 28.630 30.300 -0.325 0.000 2.091 62 R HN 0.121 8.244 8.270 -0.057 0.112 0.382 63 G N -1.468 106.633 108.800 -1.165 0.000 3.717 63 G HA2 0.203 3.955 3.960 -0.346 0.000 0.258 63 G HA3 0.203 3.759 3.960 -0.672 0.000 0.258 63 G C -0.728 174.204 174.900 0.054 0.000 1.088 63 G CA -0.611 44.124 45.100 -0.608 0.000 1.737 63 G HN -0.464 6.253 8.290 -2.446 0.106 0.648 64 E N -0.422 119.799 120.200 0.035 0.000 2.318 64 E HA 0.213 4.829 4.350 0.225 -0.131 0.193 64 E C -1.517 175.162 176.600 0.133 0.000 0.998 64 E CA -0.115 56.366 56.400 0.136 0.000 0.859 64 E CB -1.125 28.602 29.700 0.045 0.000 0.812 64 E HN -0.520 7.717 8.360 -0.085 0.073 0.492 65 P HA -0.203 4.176 4.420 -0.069 0.000 0.274 65 P C -1.863 175.193 177.300 -0.406 0.000 1.209 65 P CA 1.502 64.558 63.100 -0.073 0.000 0.790 65 P CB 0.158 31.949 31.700 0.152 0.000 0.834 66 S N -3.640 111.863 115.700 -0.328 0.000 2.567 66 S HA 0.105 4.321 4.470 -0.395 0.017 0.270 66 S C -1.704 172.753 174.600 -0.238 0.000 1.152 66 S CA -0.605 57.432 58.200 -0.272 0.000 0.835 66 S CB 2.246 65.344 63.200 -0.170 0.000 1.115 66 S HN -0.134 7.993 8.310 -0.305 0.000 0.459 67 Y N -0.860 119.336 120.300 -0.174 0.000 2.728 67 Y HA 0.083 4.634 4.550 0.001 0.000 0.330 67 Y C -1.452 174.448 175.900 -0.000 0.000 1.234 67 Y CA -0.078 58.004 58.100 -0.030 0.000 1.070 67 Y CB 3.549 42.068 38.460 0.098 0.000 1.300 67 Y HN -0.286 7.966 8.280 0.010 0.035 0.467 68 D N 0.287 120.817 120.400 0.217 0.000 2.429 68 D HA 0.094 4.991 4.640 0.133 -0.178 0.255 68 D C -1.576 174.825 176.300 0.169 0.000 1.257 68 D CA -0.529 53.558 54.000 0.145 0.000 0.890 68 D CB 0.329 41.174 40.800 0.075 0.000 1.267 68 D HN 0.073 8.614 8.370 0.285 0.000 0.521 69 L N 3.497 124.840 121.223 0.200 0.000 2.457 69 L HA 0.219 4.644 4.340 0.143 0.000 0.252 69 L C -0.655 176.296 176.870 0.136 0.000 1.132 69 L CA -0.238 54.710 54.840 0.180 0.000 0.938 69 L CB 0.118 42.324 42.059 0.244 0.000 1.246 69 L HN -0.028 8.299 8.230 0.210 0.029 0.476 70 Q N 1.134 120.992 119.800 0.097 0.000 2.282 70 Q HA 0.177 4.954 4.340 0.083 -0.387 0.205 70 Q C 0.293 176.329 176.000 0.059 0.000 0.915 70 Q CA 0.351 56.200 55.803 0.075 0.000 0.949 70 Q CB -0.480 28.294 28.738 0.060 0.000 1.035 70 Q HN 0.526 8.850 8.270 0.090 0.000 0.484 71 N N -1.297 117.439 118.700 0.061 0.000 2.414 71 N HA -0.046 4.716 4.740 0.036 0.000 0.177 71 N C 0.116 175.644 175.510 0.031 0.000 1.062 71 N CA 0.612 53.688 53.050 0.042 0.000 0.890 71 N CB 0.111 38.624 38.487 0.043 0.000 1.070 71 N HN -0.115 8.177 8.380 0.079 0.135 0.454 72 A N -1.106 121.734 122.820 0.033 0.000 2.275 72 A HA 0.007 4.388 4.320 -0.021 -0.074 0.276 72 A C -1.911 175.677 177.584 0.007 0.000 1.232 72 A CA 0.725 52.761 52.037 -0.001 0.000 0.814 72 A CB 1.021 20.009 19.000 -0.021 0.000 1.145 72 A HN -0.633 7.552 8.150 0.058 0.000 0.508 73 A N -3.451 119.364 122.820 -0.010 0.000 3.042 73 A HA 0.566 5.091 4.320 0.015 -0.195 0.229 73 A C -1.564 176.027 177.584 0.012 0.000 1.185 73 A CA -1.926 50.113 52.037 0.003 0.000 0.844 73 A CB 2.535 21.531 19.000 -0.006 0.000 1.403 73 A HN 0.216 8.285 8.150 -0.041 0.056 0.555 74 I N -3.471 117.109 120.570 0.017 0.000 2.802 74 I HA 0.502 4.818 4.170 0.035 -0.126 0.298 74 I C -1.356 174.778 176.117 0.028 0.000 1.176 74 I CA -0.775 60.544 61.300 0.031 0.000 1.025 74 I CB 4.620 42.646 38.000 0.043 0.000 1.243 74 I HN 0.086 8.304 8.210 0.013 0.000 0.424 75 E N 5.259 125.482 120.200 0.038 0.000 2.396 75 E HA 0.232 4.607 4.350 0.042 0.000 0.280 75 E C -2.643 173.993 176.600 0.060 0.000 1.065 75 E CA -0.599 55.828 56.400 0.044 0.000 0.831 75 E CB 4.179 33.900 29.700 0.036 0.000 1.272 75 E HN 0.705 9.021 8.360 0.045 0.072 0.443 76 I N 0.686 121.296 120.570 0.066 0.000 2.646 76 I HA 0.256 4.575 4.170 0.091 -0.094 0.299 76 I C -0.180 175.993 176.117 0.094 0.000 1.036 76 I CA -1.270 60.080 61.300 0.082 0.000 1.074 76 I CB 2.829 40.874 38.000 0.075 0.000 1.258 76 I HN 0.298 8.542 8.210 0.057 0.000 0.430 77 A N 7.284 130.179 122.820 0.125 0.000 1.823 77 A HA -0.159 4.281 4.320 0.200 0.000 0.214 77 A C 0.357 178.009 177.584 0.114 0.000 1.227 77 A CA 1.372 53.515 52.037 0.176 0.000 0.616 77 A CB 0.076 19.228 19.000 0.253 0.000 0.874 77 A HN 0.076 8.299 8.150 0.123 0.000 0.455 78 S N -3.745 111.998 115.700 0.073 0.000 3.641 78 S HA -0.232 4.226 4.470 -0.019 0.000 0.346 78 S C -1.471 173.134 174.600 0.007 0.000 1.074 78 S CA 1.223 59.434 58.200 0.019 0.000 1.026 78 S CB -1.101 62.111 63.200 0.019 0.000 0.908 78 S HN 0.286 8.638 8.310 0.070 0.000 0.479 79 D N -1.908 118.505 120.400 0.022 0.000 3.629 79 D HA 0.066 4.658 4.640 -0.080 0.000 0.306 79 D C -1.950 174.223 176.300 -0.212 0.000 1.431 79 D CA 0.124 54.071 54.000 -0.090 0.000 0.748 79 D CB 1.002 41.725 40.800 -0.128 0.000 1.315 79 D HN 0.030 8.446 8.370 0.117 0.024 0.667 80 Y N -1.784 118.486 120.300 -0.050 0.000 2.900 80 Y HA 0.151 4.680 4.550 -0.035 0.000 0.318 80 Y C -1.493 174.361 175.900 -0.077 0.000 1.457 80 Y CA -0.486 57.582 58.100 -0.054 0.000 1.082 80 Y CB 2.037 40.467 38.460 -0.050 0.000 1.419 80 Y HN -0.618 7.687 8.280 0.042 0.000 0.459 81 T N -1.543 113.118 114.554 0.179 0.000 2.969 81 T HA 0.217 4.598 4.350 0.051 0.000 0.250 81 T C 0.233 174.972 174.700 0.064 0.000 1.021 81 T CA 1.143 63.289 62.100 0.078 0.000 1.003 81 T CB 0.907 69.813 68.868 0.062 0.000 1.040 81 T HN -0.024 8.408 8.240 0.320 0.000 0.492 82 K N -1.122 119.287 120.400 0.016 0.000 2.412 82 K HA 0.249 4.629 4.320 0.101 0.000 0.201 82 K C 1.127 177.676 176.600 -0.085 0.000 1.275 82 K CA 0.639 56.911 56.287 -0.025 0.000 0.910 82 K CB -0.073 32.343 32.500 -0.141 0.000 1.346 82 K HN -0.254 8.016 8.250 0.034 0.000 0.490 83 K N -0.493 119.735 120.400 -0.286 0.000 2.555 83 K HA -0.152 4.004 4.320 -0.274 0.000 0.193 83 K C 0.943 177.516 176.600 -0.045 0.000 1.032 83 K CA 0.342 56.437 56.287 -0.320 0.000 1.004 83 K CB -1.034 30.959 32.500 -0.845 0.000 0.804 83 K HN 0.230 8.271 8.250 -0.349 0.000 0.496 84 K N -1.694 118.659 120.400 -0.079 0.000 2.665 84 K HA -0.152 4.153 4.320 -0.024 0.000 0.214 84 K C -0.567 175.681 176.600 -0.587 0.000 1.032 84 K CA 0.463 56.615 56.287 -0.225 0.000 1.198 84 K CB -0.750 31.601 32.500 -0.250 0.000 0.941 84 K HN -0.099 8.130 8.250 -0.058 -0.014 0.491 85 H N -3.215 115.890 119.070 0.058 0.000 2.767 85 H HA 0.185 4.779 4.556 0.064 0.000 0.235 85 H C -2.011 173.357 175.328 0.067 0.000 1.256 85 H CA -1.202 54.878 56.048 0.053 0.000 0.957 85 H CB 0.351 30.127 29.762 0.023 0.000 2.117 85 H HN -0.580 7.559 8.280 -0.022 0.129 0.602 86 V N 0.251 120.255 119.914 0.149 0.000 2.960 86 V HA 0.695 5.084 4.120 0.137 -0.187 0.315 86 V C -2.186 173.984 176.094 0.128 0.000 1.087 86 V CA -2.849 59.545 62.300 0.156 0.000 0.982 86 V CB 3.858 35.837 31.823 0.260 0.000 1.039 86 V HN -0.756 7.435 8.190 0.100 0.059 0.437 87 L N 0.398 121.676 121.223 0.092 0.000 2.301 87 L HA 0.912 5.404 4.340 0.092 -0.097 0.264 87 L C -1.516 175.376 176.870 0.036 0.000 1.016 87 L CA -1.737 53.153 54.840 0.082 0.000 0.821 87 L CB 3.132 45.261 42.059 0.115 0.000 1.346 87 L HN 0.347 8.504 8.230 0.057 0.107 0.429 88 R N -2.939 117.586 120.500 0.041 0.000 2.515 88 R HA 0.614 5.193 4.340 -0.022 -0.252 0.278 88 R C -2.178 174.131 176.300 0.014 0.000 1.107 88 R CA -0.467 55.634 56.100 0.002 0.000 0.945 88 R CB 4.004 34.297 30.300 -0.011 0.000 1.219 88 R HN 0.770 9.077 8.270 0.063 0.000 0.434 89 V N 2.208 122.129 119.914 0.011 0.000 2.435 89 V HA 0.359 4.607 4.120 0.001 -0.127 0.290 89 V C -2.090 173.913 176.094 -0.152 0.000 1.030 89 V CA -3.016 59.280 62.300 -0.007 0.000 0.881 89 V CB 3.465 35.343 31.823 0.091 0.000 0.983 89 V HN 0.102 8.314 8.190 0.036 0.000 0.445 90 K N 8.511 128.829 120.400 -0.136 0.000 2.293 90 K HA 0.308 4.557 4.320 -0.320 -0.121 0.267 90 K C -0.541 175.946 176.600 -0.188 0.000 1.010 90 K CA -1.494 54.674 56.287 -0.199 0.000 0.875 90 K CB 1.397 33.833 32.500 -0.107 0.000 1.106 90 K HN 0.108 8.189 8.250 -0.065 0.130 0.450 91 L N 6.973 128.019 121.223 -0.296 0.000 2.341 91 L HA -0.249 4.030 4.340 -0.102 0.000 0.185 91 L C -0.083 176.736 176.870 -0.086 0.000 1.091 91 L CA 0.396 55.133 54.840 -0.172 0.000 0.899 91 L CB 0.290 42.238 42.059 -0.185 0.000 1.357 91 L HN -0.206 7.727 8.230 -0.494 0.000 0.535 92 A N -1.828 120.971 122.820 -0.034 0.000 2.701 92 A HA 0.251 4.556 4.320 -0.025 0.000 0.297 92 A C -0.602 176.982 177.584 0.000 0.000 1.197 92 A CA -0.042 51.987 52.037 -0.014 0.000 0.963 92 A CB -0.168 18.834 19.000 0.003 0.000 1.175 92 A HN 0.138 8.282 8.150 -0.009 0.000 0.531 93 N N -2.629 116.069 118.700 -0.004 0.000 2.365 93 N HA 0.015 4.768 4.740 0.022 0.000 0.257 93 N C 0.849 176.363 175.510 0.007 0.000 1.287 93 N CA -0.534 52.529 53.050 0.022 0.000 0.882 93 N CB -1.145 37.388 38.487 0.076 0.000 1.250 93 N HN -0.288 7.989 8.380 -0.039 0.079 0.507 94 G N -1.690 107.096 108.800 -0.024 0.000 2.267 94 G HA2 -0.401 3.542 3.960 -0.028 0.000 0.257 94 G HA3 -0.401 3.555 3.960 -0.005 0.000 0.257 94 G C -0.854 174.019 174.900 -0.045 0.000 0.998 94 G CA 0.016 45.101 45.100 -0.025 0.000 0.620 94 G HN 0.255 8.462 8.290 -0.034 0.063 0.529 95 A N 0.120 122.883 122.820 -0.095 0.000 2.286 95 A HA 0.204 4.542 4.320 -0.064 -0.057 0.286 95 A C -1.860 175.519 177.584 -0.342 0.000 1.097 95 A CA -0.867 51.065 52.037 -0.175 0.000 0.821 95 A CB 1.945 20.829 19.000 -0.193 0.000 1.076 95 A HN -0.657 7.533 8.150 -0.086 -0.092 0.490 96 L N -2.935 118.084 121.223 -0.340 0.000 2.388 96 L HA 0.436 4.553 4.340 -0.598 -0.136 0.264 96 L C -0.451 176.162 176.870 -0.428 0.000 0.998 96 L CA -0.637 53.951 54.840 -0.420 0.000 0.817 96 L CB 3.741 45.710 42.059 -0.150 0.000 1.338 96 L HN 0.044 8.164 8.230 -0.184 0.000 0.414 97 F N 1.464 121.290 119.950 -0.206 0.000 2.293 97 F HA 0.280 4.767 4.527 -0.295 -0.137 0.370 97 F C -0.505 175.127 175.800 -0.280 0.000 1.090 97 F CA -2.624 55.235 58.000 -0.235 0.000 1.133 97 F CB -0.558 38.367 39.000 -0.126 0.000 1.360 97 F HN 0.440 8.441 8.300 -0.499 0.000 0.489 98 L N 1.234 122.267 121.223 -0.316 0.000 2.399 98 L HA 0.748 5.148 4.340 -0.235 -0.201 0.266 98 L C 0.207 176.849 176.870 -0.381 0.000 1.114 98 L CA -0.877 53.703 54.840 -0.434 0.000 0.804 98 L CB 1.060 42.538 42.059 -0.968 0.000 1.146 98 L HN -0.147 7.707 8.230 -0.449 0.107 0.451 99 L N -2.097 118.986 121.223 -0.233 0.000 2.518 99 L HA 0.413 4.510 4.340 -0.404 0.000 0.262 99 L C -1.837 174.963 176.870 -0.117 0.000 0.982 99 L CA -0.959 53.693 54.840 -0.314 0.000 0.873 99 L CB 0.626 42.384 42.059 -0.501 0.000 1.198 99 L HN 0.898 9.055 8.230 -0.121 0.000 0.427 100 Q N 5.193 124.992 119.800 -0.003 0.000 2.465 100 Q HA 0.360 4.745 4.340 0.075 0.000 0.237 100 Q C -1.337 174.646 176.000 -0.029 0.000 1.051 100 Q CA -1.649 54.186 55.803 0.052 0.000 0.874 100 Q CB 1.446 30.249 28.738 0.109 0.000 1.207 100 Q HN -0.081 8.091 8.270 0.001 0.098 0.508 101 A N 7.223 130.040 122.820 -0.005 0.000 2.249 101 A HA -0.052 4.305 4.320 0.061 0.000 0.281 101 A C -1.320 176.362 177.584 0.164 0.000 1.127 101 A CA -0.144 51.954 52.037 0.102 0.000 0.833 101 A CB 0.819 19.989 19.000 0.283 0.000 1.140 101 A HN 0.215 8.384 8.150 0.031 0.000 0.502 102 H N -1.147 117.988 119.070 0.108 0.000 2.337 102 H HA -0.072 4.480 4.556 -0.006 0.000 0.311 102 H C 1.277 176.627 175.328 0.036 0.000 1.054 102 H CA 2.847 58.922 56.048 0.045 0.000 1.385 102 H CB 0.642 30.441 29.762 0.061 0.000 1.437 102 H HN 0.130 8.878 8.280 0.394 -0.231 0.553 103 D N -2.576 117.892 120.400 0.113 0.000 2.306 103 D HA -0.002 4.572 4.640 -0.109 0.000 0.239 103 D C -0.354 175.957 176.300 0.018 0.000 1.105 103 D CA 2.010 56.022 54.000 0.019 0.000 0.950 103 D CB 1.279 42.138 40.800 0.099 0.000 1.036 103 D HN -0.059 8.470 8.370 0.264 0.000 0.428 104 D N -7.672 112.779 120.400 0.085 0.000 3.221 104 D HA -0.048 4.650 4.640 0.098 0.000 0.622 104 D C 0.352 176.717 176.300 0.109 0.000 0.388 104 D CA 1.289 55.338 54.000 0.082 0.000 1.080 104 D CB -0.331 40.487 40.800 0.032 0.000 1.329 104 D HN -0.363 8.089 8.370 0.137 0.000 0.272 105 T N -0.007 114.610 114.554 0.105 0.000 3.035 105 T HA -0.148 4.255 4.350 0.089 0.000 0.259 105 T C 0.982 175.762 174.700 0.133 0.000 1.078 105 T CA 3.270 65.430 62.100 0.100 0.000 1.132 105 T CB 0.122 69.035 68.868 0.075 0.000 0.900 105 T HN -0.096 8.202 8.240 0.097 0.000 0.480 106 E N 0.952 121.258 120.200 0.178 0.000 2.190 106 E HA -0.177 4.277 4.350 0.174 0.000 0.191 106 E C 1.855 178.697 176.600 0.403 0.000 0.978 106 E CA 2.783 59.317 56.400 0.224 0.000 0.839 106 E CB -0.446 29.385 29.700 0.218 0.000 0.787 106 E HN 0.243 8.709 8.360 0.177 0.000 0.473 107 M N -0.426 119.410 119.600 0.394 0.000 2.132 107 M HA -0.232 4.645 4.480 0.661 0.000 0.263 107 M C 1.893 178.406 176.300 0.355 0.000 1.065 107 M CA 3.244 58.804 55.300 0.432 0.000 1.122 107 M CB -0.519 32.232 32.600 0.252 0.000 1.365 107 M HN -0.095 8.267 8.290 0.274 0.092 0.411 108 S N -0.480 115.362 115.700 0.236 0.000 2.406 108 S HA -0.277 4.299 4.470 0.175 0.000 0.228 108 S C 2.050 176.741 174.600 0.151 0.000 1.020 108 S CA 2.960 61.264 58.200 0.173 0.000 0.965 108 S CB -0.260 63.010 63.200 0.117 0.000 0.798 108 S HN -0.457 7.978 8.310 0.208 0.000 0.488 109 Q N 2.040 121.925 119.800 0.142 0.000 2.297 109 Q HA -0.166 4.150 4.340 -0.040 0.000 0.204 109 Q C 2.524 178.496 176.000 -0.047 0.000 0.962 109 Q CA 2.546 58.356 55.803 0.012 0.000 0.879 109 Q CB -0.467 28.291 28.738 0.034 0.000 0.947 109 Q HN -0.603 7.692 8.270 0.177 0.081 0.462 110 W N 0.650 122.048 121.300 0.164 0.000 2.388 110 W HA -0.253 4.617 4.660 0.350 0.000 0.294 110 W C 2.380 178.951 176.519 0.085 0.000 1.212 110 W CA 3.726 61.201 57.345 0.217 0.000 1.271 110 W CB -0.016 29.578 29.460 0.224 0.000 1.126 110 W HN 0.772 9.003 8.180 0.459 0.224 0.535 111 V N 0.128 120.227 119.914 0.309 0.000 2.453 111 V HA -0.445 3.791 4.120 0.194 0.000 0.247 111 V C 1.609 177.763 176.094 0.100 0.000 1.048 111 V CA 4.045 66.456 62.300 0.184 0.000 1.049 111 V CB 0.026 31.940 31.823 0.151 0.000 0.672 111 V HN -0.501 7.812 8.190 0.340 0.080 0.457 112 T N -0.309 114.275 114.554 0.049 0.000 2.643 112 T HA -0.397 3.958 4.350 0.007 0.000 0.264 112 T C 2.114 176.782 174.700 -0.054 0.000 1.045 112 T CA 4.511 66.601 62.100 -0.016 0.000 1.155 112 T CB -0.528 68.307 68.868 -0.056 0.000 0.863 112 T HN 0.256 8.351 8.240 0.074 0.190 0.420 113 S N 1.609 117.221 115.700 -0.147 0.000 2.398 113 S HA -0.309 4.073 4.470 -0.146 0.000 0.220 113 S C 2.144 176.752 174.600 0.014 0.000 1.038 113 S CA 3.557 61.669 58.200 -0.147 0.000 1.080 113 S CB -0.179 62.805 63.200 -0.359 0.000 1.039 113 S HN -0.121 7.933 8.310 -0.225 0.122 0.419 114 L N -0.215 121.077 121.223 0.114 0.000 2.034 114 L HA -0.460 3.988 4.340 0.180 0.000 0.217 114 L C 1.703 178.638 176.870 0.109 0.000 1.077 114 L CA 3.366 58.306 54.840 0.166 0.000 0.769 114 L CB -0.628 41.572 42.059 0.235 0.000 0.890 114 L HN 0.261 8.471 8.230 0.149 0.109 0.435 115 K N -1.073 119.376 120.400 0.083 0.000 2.057 115 K HA -0.351 4.009 4.320 0.066 0.000 0.207 115 K C 2.114 178.741 176.600 0.046 0.000 1.049 115 K CA 3.195 59.518 56.287 0.061 0.000 0.931 115 K CB -0.360 32.171 32.500 0.052 0.000 0.714 115 K HN 0.203 8.375 8.250 0.084 0.128 0.440 116 A N -3.377 119.463 122.820 0.033 0.000 2.024 116 A HA -0.297 4.035 4.320 0.021 0.000 0.220 116 A C 1.258 178.862 177.584 0.034 0.000 1.164 116 A CA 2.721 54.772 52.037 0.023 0.000 0.643 116 A CB -0.521 18.481 19.000 0.003 0.000 0.806 116 A HN -0.386 7.780 8.150 0.027 0.000 0.451 117 Q N -2.895 116.936 119.800 0.051 0.000 2.389 117 Q HA -0.116 4.254 4.340 0.050 0.000 0.201 117 Q C 2.451 178.494 176.000 0.071 0.000 0.956 117 Q CA 1.646 57.487 55.803 0.063 0.000 0.871 117 Q CB 1.113 29.900 28.738 0.081 0.000 0.990 117 Q HN -0.539 7.598 8.270 0.059 0.168 0.554 118 S N -0.005 115.746 115.700 0.085 0.000 2.393 118 S HA -0.347 4.433 4.470 0.104 -0.248 0.235 118 S C 0.932 175.567 174.600 0.058 0.000 1.061 118 S CA 3.181 61.430 58.200 0.082 0.000 1.129 118 S CB 0.117 63.361 63.200 0.073 0.000 1.011 118 S HN 0.038 8.404 8.310 0.094 0.000 0.436 119 D N -0.762 119.665 120.400 0.046 0.000 2.772 119 D HA 0.071 4.762 4.640 0.034 -0.031 0.273 119 D C -1.231 175.088 176.300 0.032 0.000 1.233 119 D CA -1.219 52.801 54.000 0.034 0.000 0.984 119 D CB -0.645 40.171 40.800 0.027 0.000 1.000 119 D HN -0.407 7.992 8.370 0.048 0.000 0.514 120 S N 0.558 116.279 115.700 0.035 0.000 2.548 120 S HA -0.018 4.468 4.470 0.027 0.000 0.277 120 S C 0.290 174.905 174.600 0.025 0.000 1.315 120 S CA 0.790 59.008 58.200 0.030 0.000 1.050 120 S CB 0.894 64.114 63.200 0.034 0.000 0.918 120 S HN -0.460 7.816 8.310 0.043 0.059 0.497 121 T N 3.402 117.969 114.554 0.021 0.000 3.636 121 T HA 0.172 4.533 4.350 0.018 0.000 0.279 121 T C -1.248 173.461 174.700 0.015 0.000 0.977 121 T CA 0.279 62.390 62.100 0.017 0.000 1.139 121 T CB 0.907 69.784 68.868 0.016 0.000 1.147 121 T HN 0.133 8.385 8.240 0.020 0.000 0.442 122 A N 0.000 122.828 122.820 0.014 0.000 2.254 122 A HA 0.000 4.327 4.320 0.011 0.000 0.244 122 A CA 0.000 52.044 52.037 0.012 0.000 0.836 122 A CB 0.000 19.006 19.000 0.010 0.000 0.831 122 A HN 0.000 8.159 8.150 0.015 0.000 0.486