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 1uoj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.698 177.584 0.191 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 W N 1.106 122.418 121.300 0.019 0.000 2.739 2 W HA 0.696 5.358 4.660 0.003 0.000 0.331 2 W C -0.481 176.050 176.519 0.019 0.000 1.049 2 W CA -0.233 57.123 57.345 0.020 0.000 1.234 2 W CB 1.538 31.011 29.460 0.023 0.000 1.404 2 W HN 0.753 8.933 8.180 -0.000 0.000 0.477 3 K N 4.470 124.554 120.400 -0.527 0.000 2.371 3 K HA 0.802 5.123 4.320 0.001 0.000 0.251 3 K C -0.507 175.391 176.600 -1.169 0.000 0.934 3 K CA -0.506 55.453 56.287 -0.547 0.000 0.798 3 K CB 1.794 34.135 32.500 -0.266 0.000 1.204 3 K HN 0.802 9.052 8.250 -0.000 0.000 0.427 4 G N 2.203 110.445 108.800 -0.930 0.000 2.427 4 G HA2 0.321 4.282 3.960 0.001 0.000 0.306 4 G HA3 0.321 4.282 3.960 0.001 0.000 0.306 4 G C -1.773 173.062 174.900 -0.108 0.000 1.280 4 G CA -0.615 44.062 45.100 -0.705 0.000 0.837 4 G HN 0.483 8.773 8.290 -0.000 0.000 0.482 5 E N -1.512 118.721 120.200 0.055 0.000 2.299 5 E HA 0.673 5.023 4.350 0.001 0.000 0.265 5 E C -0.943 175.796 176.600 0.231 0.000 0.911 5 E CA -0.705 55.781 56.400 0.144 0.000 0.789 5 E CB 2.871 32.611 29.700 0.067 0.000 1.246 5 E HN 0.341 8.701 8.360 -0.000 0.000 0.427 6 V N 2.610 122.644 119.914 0.201 0.000 2.380 6 V HA 0.226 4.347 4.120 0.001 0.000 0.286 6 V C -0.970 175.150 176.094 0.043 0.000 1.015 6 V CA -0.810 61.593 62.300 0.172 0.000 0.834 6 V CB 0.894 32.864 31.823 0.245 0.000 1.009 6 V HN 0.497 8.687 8.190 -0.000 0.000 0.428 7 L N 3.797 125.031 121.223 0.018 0.000 2.455 7 L HA 0.318 4.659 4.340 0.001 0.000 0.272 7 L C 1.578 178.371 176.870 -0.129 0.000 1.174 7 L CA 0.971 55.771 54.840 -0.066 0.000 0.869 7 L CB 0.975 43.020 42.059 -0.022 0.000 1.130 7 L HN 0.736 8.966 8.230 -0.000 0.000 0.474 8 A N 3.889 126.487 122.820 -0.370 0.000 1.933 8 A HA -0.181 4.139 4.320 0.001 0.000 0.218 8 A C 1.563 179.026 177.584 -0.201 0.000 1.175 8 A CA 1.533 53.132 52.037 -0.730 0.000 0.628 8 A CB -0.683 17.559 19.000 -1.263 0.000 0.814 8 A HN 0.909 9.059 8.150 -0.000 0.000 0.444 9 N N 0.072 118.724 118.700 -0.081 0.000 2.515 9 N HA -0.044 4.697 4.740 0.001 0.000 0.191 9 N C -0.243 175.353 175.510 0.143 0.000 1.182 9 N CA 0.505 53.604 53.050 0.081 0.000 0.879 9 N CB -0.698 37.801 38.487 0.019 0.000 0.984 9 N HN 0.340 8.720 8.380 -0.000 0.000 0.453 10 N N 0.756 119.537 118.700 0.135 0.000 2.558 10 N HA 0.063 4.804 4.740 0.001 0.000 0.242 10 N C 0.369 175.839 175.510 -0.067 0.000 0.979 10 N CA -0.467 52.603 53.050 0.035 0.000 0.931 10 N CB 1.228 39.733 38.487 0.029 0.000 1.122 10 N HN 0.287 8.667 8.380 -0.000 0.000 0.508 11 E N 2.986 123.000 120.200 -0.309 0.000 2.274 11 E HA -0.015 4.336 4.350 0.001 0.000 0.194 11 E C 1.003 177.366 176.600 -0.395 0.000 0.996 11 E CA 0.909 56.828 56.400 -0.802 0.000 0.840 11 E CB 0.122 29.323 29.700 -0.831 0.000 0.772 11 E HN 0.617 8.977 8.360 -0.000 0.000 0.491 12 A N 0.641 123.346 122.820 -0.192 0.000 2.208 12 A HA 0.345 4.666 4.320 0.001 0.000 0.209 12 A C 1.313 178.863 177.584 -0.057 0.000 1.161 12 A CA 0.769 52.742 52.037 -0.107 0.000 0.782 12 A CB -0.765 18.193 19.000 -0.069 0.000 0.816 12 A HN 0.467 8.617 8.150 -0.000 0.000 0.477 13 G N -0.869 107.914 108.800 -0.027 0.000 2.692 13 G HA2 -0.180 3.780 3.960 0.001 0.000 0.248 13 G HA3 -0.180 3.780 3.960 0.001 0.000 0.248 13 G C -0.531 174.380 174.900 0.018 0.000 1.340 13 G CA -0.139 44.975 45.100 0.022 0.000 0.896 13 G HN 0.434 8.724 8.290 -0.000 0.000 0.570 14 Q N -0.298 119.511 119.800 0.015 0.000 2.348 14 Q HA 0.489 4.830 4.340 0.001 0.000 0.265 14 Q C 0.207 176.149 176.000 -0.098 0.000 0.998 14 Q CA -0.589 55.221 55.803 0.011 0.000 0.831 14 Q CB 1.665 30.464 28.738 0.103 0.000 1.251 14 Q HN 0.615 8.885 8.270 -0.000 0.000 0.456 15 V N 3.660 123.533 119.914 -0.068 0.000 2.446 15 V HA 0.090 4.211 4.120 0.001 0.000 0.276 15 V C 1.127 177.112 176.094 -0.181 0.000 1.030 15 V CA 0.104 62.337 62.300 -0.111 0.000 1.033 15 V CB 0.172 31.966 31.823 -0.049 0.000 0.993 15 V HN 0.823 9.013 8.190 -0.000 0.000 0.477 16 T N 1.561 115.880 114.554 -0.390 0.000 2.849 16 T HA 0.307 4.658 4.350 0.001 0.000 0.276 16 T C 0.901 175.442 174.700 -0.265 0.000 0.971 16 T CA -0.004 61.685 62.100 -0.685 0.000 0.949 16 T CB 1.492 69.501 68.868 -1.431 0.000 1.093 16 T HN 0.702 8.942 8.240 -0.000 0.000 0.545 17 S N -0.325 115.301 115.700 -0.125 0.000 2.582 17 S HA 0.290 4.761 4.470 0.001 0.000 0.234 17 S C 0.301 174.923 174.600 0.036 0.000 0.961 17 S CA -0.726 57.505 58.200 0.052 0.000 0.953 17 S CB -0.420 62.896 63.200 0.193 0.000 0.800 17 S HN 0.597 8.907 8.310 -0.000 0.000 0.471 18 I N 3.470 124.018 120.570 -0.037 0.000 2.291 18 I HA 0.313 4.484 4.170 0.001 0.000 0.292 18 I C -0.361 175.767 176.117 0.018 0.000 1.064 18 I CA -1.079 60.228 61.300 0.013 0.000 1.269 18 I CB 0.268 38.276 38.000 0.013 0.000 1.418 18 I HN 0.199 8.409 8.210 -0.000 0.000 0.485 19 I N 7.338 127.927 120.570 0.031 0.000 2.347 19 I HA 0.044 4.214 4.170 0.001 0.000 0.294 19 I C 0.097 176.249 176.117 0.057 0.000 1.090 19 I CA -0.685 60.639 61.300 0.040 0.000 1.314 19 I CB -0.572 37.438 38.000 0.016 0.000 1.423 19 I HN 0.379 8.589 8.210 -0.000 0.000 0.503 20 Y N 7.819 128.127 120.300 0.014 0.000 2.436 20 Y HA 0.194 4.745 4.550 0.001 0.000 0.336 20 Y C 0.297 176.212 175.900 0.024 0.000 1.049 20 Y CA 0.373 58.494 58.100 0.036 0.000 1.294 20 Y CB 0.310 38.813 38.460 0.071 0.000 1.179 20 Y HN 0.524 8.804 8.280 -0.000 0.000 0.520 21 N N 7.418 125.786 118.700 -0.554 0.000 2.335 21 N HA 0.327 5.067 4.740 0.001 0.000 0.304 21 N C -2.918 172.355 175.510 -0.396 0.000 1.135 21 N CA -1.907 50.957 53.050 -0.310 0.000 0.817 21 N CB 1.645 40.008 38.487 -0.207 0.000 1.294 21 N HN 0.374 8.754 8.380 -0.000 0.000 0.497 22 P HA -0.026 4.394 4.420 -0.000 0.000 0.259 22 P C 0.842 178.067 177.300 -0.126 0.000 1.163 22 P CA 1.148 64.208 63.100 -0.067 0.000 0.760 22 P CB 0.098 31.780 31.700 -0.031 0.000 0.762 23 G N 2.070 110.816 108.800 -0.089 0.000 2.199 23 G HA2 -0.218 3.742 3.960 0.001 0.000 0.254 23 G HA3 -0.218 3.742 3.960 0.001 0.000 0.254 23 G C 0.099 174.923 174.900 -0.126 0.000 0.982 23 G CA -0.194 44.855 45.100 -0.085 0.000 0.632 23 G HN 0.492 8.782 8.290 -0.000 0.000 0.529 24 D N 0.062 120.281 120.400 -0.302 0.000 2.399 24 D HA 0.474 5.114 4.640 0.001 0.000 0.241 24 D C 0.425 176.709 176.300 -0.026 0.000 1.133 24 D CA 0.246 54.058 54.000 -0.314 0.000 0.890 24 D CB 1.648 42.007 40.800 -0.736 0.000 1.201 24 D HN 0.186 8.556 8.370 -0.000 0.000 0.432 25 V N 3.551 123.485 119.914 0.033 0.000 2.448 25 V HA 0.471 4.591 4.120 0.001 0.000 0.295 25 V C 0.241 176.424 176.094 0.147 0.000 1.025 25 V CA -0.741 61.624 62.300 0.108 0.000 0.859 25 V CB 1.271 33.106 31.823 0.020 0.000 0.988 25 V HN 0.384 8.574 8.190 -0.000 0.000 0.431 26 I N 1.284 122.009 120.570 0.257 0.000 2.785 26 I HA 0.850 5.020 4.170 0.001 0.000 0.302 26 I C -0.481 175.717 176.117 0.135 0.000 1.069 26 I CA -0.389 61.034 61.300 0.206 0.000 1.045 26 I CB 2.788 40.968 38.000 0.300 0.000 1.236 26 I HN 0.422 8.632 8.210 -0.000 0.000 0.429 27 T N 5.604 120.193 114.554 0.058 0.000 2.824 27 T HA 0.679 5.029 4.350 0.001 0.000 0.282 27 T C -0.457 174.265 174.700 0.037 0.000 0.993 27 T CA -0.346 61.766 62.100 0.020 0.000 0.967 27 T CB 1.396 70.235 68.868 -0.048 0.000 0.960 27 T HN 0.425 8.665 8.240 -0.000 0.000 0.441 28 I N 2.632 123.215 120.570 0.022 0.000 2.545 28 I HA 0.614 4.784 4.170 0.001 0.000 0.292 28 I C -0.893 175.236 176.117 0.021 0.000 1.040 28 I CA -1.190 60.117 61.300 0.012 0.000 1.068 28 I CB 2.247 40.214 38.000 -0.056 0.000 1.251 28 I HN 0.240 8.450 8.210 -0.000 0.000 0.424 29 V N 4.400 124.334 119.914 0.033 0.000 2.531 29 V HA 0.792 4.913 4.120 0.001 0.000 0.301 29 V C -0.172 175.923 176.094 0.001 0.000 1.034 29 V CA -0.486 61.824 62.300 0.017 0.000 0.865 29 V CB 1.637 33.481 31.823 0.035 0.000 0.995 29 V HN 0.851 9.041 8.190 -0.000 0.000 0.424 30 A N 3.589 126.377 122.820 -0.053 0.000 2.386 30 A HA 1.050 5.371 4.320 0.001 0.000 0.311 30 A C -0.363 177.130 177.584 -0.152 0.000 1.068 30 A CA -0.165 51.823 52.037 -0.083 0.000 0.743 30 A CB 1.922 20.835 19.000 -0.144 0.000 1.258 30 A HN 1.641 9.791 8.150 -0.000 0.000 0.429 31 A N 0.480 123.232 122.820 -0.113 0.000 2.587 31 A HA 1.021 5.342 4.320 0.001 0.000 0.293 31 A C 0.116 177.661 177.584 -0.065 0.000 1.087 31 A CA 0.115 52.061 52.037 -0.152 0.000 0.692 31 A CB 1.153 20.099 19.000 -0.090 0.000 1.291 31 A HN 2.867 11.017 8.150 -0.000 0.000 0.407 32 G N -1.192 107.476 108.800 -0.219 0.000 2.298 32 G HA2 0.254 4.214 3.960 0.001 0.000 0.309 32 G HA3 0.254 4.214 3.960 0.001 0.000 0.309 32 G C -1.601 173.152 174.900 -0.245 0.000 1.279 32 G CA -0.330 44.696 45.100 -0.124 0.000 1.042 32 G HN 1.377 9.667 8.290 -0.000 0.000 0.480 33 W N 0.010 121.500 121.300 0.316 0.000 3.042 33 W HA 0.740 5.400 4.660 0.001 0.000 0.337 33 W C 0.129 176.683 176.519 0.058 0.000 1.086 33 W CA -0.044 57.431 57.345 0.218 0.000 1.236 33 W CB 2.502 32.014 29.460 0.087 0.000 1.381 33 W HN 1.340 9.520 8.180 -0.000 0.000 0.472 34 A N 1.873 124.921 122.820 0.380 0.000 2.609 34 A HA 0.860 5.181 4.320 0.001 0.000 0.291 34 A C -1.411 176.352 177.584 0.298 0.000 1.096 34 A CA -0.684 51.391 52.037 0.063 0.000 0.684 34 A CB 2.111 20.848 19.000 -0.438 0.000 1.282 34 A HN 0.366 8.516 8.150 -0.000 0.000 0.412 35 S N -1.069 114.704 115.700 0.123 0.000 2.549 35 S HA 0.581 5.051 4.470 0.001 0.000 0.280 35 S C -0.435 174.227 174.600 0.104 0.000 1.109 35 S CA -0.247 58.066 58.200 0.189 0.000 0.905 35 S CB 0.912 64.132 63.200 0.034 0.000 1.081 35 S HN 1.356 9.666 8.310 -0.000 0.000 0.477 36 Y N 1.903 122.338 120.300 0.225 0.000 2.468 36 Y HA 0.634 5.185 4.550 0.001 0.000 0.268 36 Y C 1.281 177.192 175.900 0.018 0.000 1.177 36 Y CA 0.237 58.398 58.100 0.102 0.000 1.265 36 Y CB -0.005 38.432 38.460 -0.038 0.000 1.103 36 Y HN 0.767 9.047 8.280 -0.000 0.000 0.522 37 G N -0.503 108.201 108.800 -0.159 0.000 4.366 37 G HA2 -0.013 3.948 3.960 0.001 0.000 0.194 37 G HA3 -0.013 3.948 3.960 0.001 0.000 0.194 37 G C -2.265 172.568 174.900 -0.112 0.000 1.275 37 G CA -0.426 44.628 45.100 -0.077 0.000 0.847 37 G HN 0.220 8.510 8.290 -0.000 0.000 0.299 38 P HA 0.252 4.672 4.420 -0.000 0.000 0.271 38 P C 1.198 178.445 177.300 -0.089 0.000 1.244 38 P CA 1.063 64.113 63.100 -0.085 0.000 0.793 38 P CB 0.680 32.372 31.700 -0.013 0.000 0.984 39 T N -3.242 111.259 114.554 -0.089 0.000 3.023 39 T HA -0.085 4.266 4.350 0.001 0.000 0.266 39 T C 0.868 175.455 174.700 -0.188 0.000 1.093 39 T CA 0.388 62.419 62.100 -0.114 0.000 1.129 39 T CB -0.414 68.398 68.868 -0.093 0.000 0.899 39 T HN 0.476 8.716 8.240 -0.000 0.000 0.491 40 Q N 1.319 120.963 119.800 -0.261 0.000 2.454 40 Q HA 0.231 4.572 4.340 0.001 0.000 0.247 40 Q C -0.769 174.867 176.000 -0.607 0.000 1.028 40 Q CA 0.064 55.567 55.803 -0.499 0.000 0.910 40 Q CB 0.504 28.853 28.738 -0.650 0.000 1.276 40 Q HN 0.355 8.625 8.270 -0.000 0.000 0.489 41 K N 2.110 122.109 120.400 -0.667 0.000 2.385 41 K HA 0.461 4.781 4.320 0.001 0.000 0.248 41 K C -1.237 175.188 176.600 -0.291 0.000 0.955 41 K CA -0.729 55.376 56.287 -0.303 0.000 0.816 41 K CB 1.564 34.048 32.500 -0.026 0.000 1.250 41 K HN 0.565 8.815 8.250 -0.000 0.000 0.434 42 W N 0.290 121.851 121.300 0.435 0.000 2.781 42 W HA 0.380 5.040 4.660 0.001 0.000 0.345 42 W C 0.364 177.240 176.519 0.594 0.000 1.085 42 W CA -1.042 56.627 57.345 0.540 0.000 1.198 42 W CB 1.799 31.477 29.460 0.363 0.000 1.423 42 W HN 0.755 8.935 8.180 -0.000 0.000 0.532 43 G N 1.143 110.239 108.800 0.493 0.000 2.516 43 G HA2 0.227 4.187 3.960 0.001 0.000 0.276 43 G HA3 0.227 4.187 3.960 0.001 0.000 0.276 43 G C -1.869 173.047 174.900 0.027 0.000 1.390 43 G CA -0.761 44.351 45.100 0.021 0.000 1.050 43 G HN 0.114 8.404 8.290 -0.000 0.000 0.519 44 P HA -0.058 4.362 4.420 -0.000 0.000 0.223 44 P C 1.415 178.555 177.300 -0.267 0.000 1.144 44 P CA 1.087 63.650 63.100 -0.894 0.000 0.783 44 P CB 0.169 31.368 31.700 -0.834 0.000 0.771 45 Q N -1.259 118.498 119.800 -0.073 0.000 2.432 45 Q HA 0.207 4.548 4.340 0.001 0.000 0.205 45 Q C 1.203 177.317 176.000 0.189 0.000 0.945 45 Q CA 0.484 56.324 55.803 0.062 0.000 0.924 45 Q CB -0.129 28.677 28.738 0.113 0.000 1.016 45 Q HN 0.192 8.462 8.270 -0.000 0.000 0.503 46 G N 1.934 110.864 108.800 0.217 0.000 2.584 46 G HA2 -0.257 3.703 3.960 0.001 0.000 0.229 46 G HA3 -0.257 3.703 3.960 0.001 0.000 0.229 46 G C -1.083 173.842 174.900 0.042 0.000 1.320 46 G CA -0.207 45.003 45.100 0.184 0.000 0.891 46 G HN 0.303 8.593 8.290 -0.000 0.000 0.573 47 D N 0.458 120.658 120.400 -0.333 0.000 2.460 47 D HA 0.404 5.044 4.640 0.001 0.000 0.232 47 D C 1.809 177.738 176.300 -0.618 0.000 1.079 47 D CA -0.268 53.317 54.000 -0.692 0.000 0.864 47 D CB 0.523 40.520 40.800 -1.338 0.000 1.048 47 D HN 0.671 9.041 8.370 -0.000 0.000 0.523 48 R N 2.533 122.598 120.500 -0.725 0.000 2.285 48 R HA -0.010 4.330 4.340 0.001 0.000 0.213 48 R C 0.555 176.427 176.300 -0.714 0.000 1.068 48 R CA 0.878 56.131 56.100 -1.412 0.000 1.004 48 R CB 0.032 29.800 30.300 -0.886 0.000 0.873 48 R HN 0.322 8.592 8.270 -0.000 0.000 0.467 49 E N 0.061 120.061 120.200 -0.334 0.000 2.474 49 E HA -0.014 4.336 4.350 0.001 0.000 0.194 49 E C -0.502 176.036 176.600 -0.103 0.000 1.041 49 E CA -0.069 56.243 56.400 -0.145 0.000 0.874 49 E CB 0.191 29.889 29.700 -0.004 0.000 0.914 49 E HN 0.315 8.675 8.360 -0.000 0.000 0.498 50 H N 1.220 120.123 119.070 -0.279 0.000 2.548 50 H HA 0.179 4.735 4.556 0.001 0.000 0.331 50 H C -2.237 172.984 175.328 -0.179 0.000 1.093 50 H CA -2.417 53.485 56.048 -0.245 0.000 1.367 50 H CB 0.707 30.214 29.762 -0.425 0.000 1.455 50 H HN -0.103 8.177 8.280 -0.000 0.000 0.519 51 P HA 0.112 4.532 4.420 -0.000 0.000 0.281 51 P C -0.706 176.401 177.300 -0.323 0.000 1.249 51 P CA -0.596 62.300 63.100 -0.340 0.000 0.810 51 P CB 0.844 32.370 31.700 -0.291 0.000 1.008 52 D N 1.312 121.639 120.400 -0.122 0.000 2.338 52 D HA 0.009 4.650 4.640 0.001 0.000 0.255 52 D C -0.003 176.268 176.300 -0.048 0.000 1.237 52 D CA 0.161 54.133 54.000 -0.046 0.000 0.883 52 D CB 0.409 41.245 40.800 0.059 0.000 1.087 52 D HN 0.222 8.592 8.370 -0.000 0.000 0.485 53 Q N 2.729 122.495 119.800 -0.057 0.000 2.225 53 Q HA 0.365 4.706 4.340 0.001 0.000 0.259 53 Q C 0.651 176.662 176.000 0.019 0.000 0.872 53 Q CA -0.374 55.412 55.803 -0.028 0.000 1.042 53 Q CB 0.657 29.372 28.738 -0.038 0.000 1.142 53 Q HN 0.689 8.959 8.270 -0.000 0.000 0.463 54 G N 1.231 110.073 108.800 0.071 0.000 2.288 54 G HA2 -0.202 3.759 3.960 0.001 0.000 0.205 54 G HA3 -0.202 3.759 3.960 0.001 0.000 0.205 54 G C -0.213 174.688 174.900 0.001 0.000 1.071 54 G CA -0.587 44.577 45.100 0.107 0.000 0.788 54 G HN 0.292 8.582 8.290 -0.000 0.000 0.491 55 L N 0.408 121.563 121.223 -0.113 0.000 2.439 55 L HA 0.344 4.685 4.340 0.001 0.000 0.269 55 L C 2.517 179.170 176.870 -0.362 0.000 1.179 55 L CA -0.193 54.513 54.840 -0.222 0.000 0.828 55 L CB 0.463 42.384 42.059 -0.230 0.000 1.106 55 L HN 0.394 8.624 8.230 -0.000 0.000 0.467 56 I N -0.919 119.542 120.570 -0.180 0.000 2.335 56 I HA -0.145 4.025 4.170 0.001 0.000 0.251 56 I C 0.894 176.872 176.117 -0.232 0.000 1.129 56 I CA 0.957 62.167 61.300 -0.149 0.000 1.402 56 I CB -0.171 37.817 38.000 -0.020 0.000 1.069 56 I HN 0.468 8.678 8.210 -0.000 0.000 0.424 57 C N 2.195 121.334 119.300 -0.269 0.000 2.316 57 C HA 0.433 4.894 4.460 0.001 0.000 0.324 57 C C 1.431 176.252 174.990 -0.282 0.000 1.226 57 C CA -0.598 58.278 59.018 -0.237 0.000 1.450 57 C CB 0.113 27.767 27.740 -0.144 0.000 2.123 57 C HN 0.384 8.614 8.230 -0.000 0.000 0.454 58 H N 1.401 120.431 119.070 -0.067 0.000 2.529 58 H HA 0.000 4.557 4.556 0.001 0.000 0.277 58 H C 1.006 176.268 175.328 -0.109 0.000 0.999 58 H CA 0.937 56.939 56.048 -0.075 0.000 1.256 58 H CB 0.238 29.967 29.762 -0.056 0.000 1.402 58 H HN 0.685 8.965 8.280 -0.000 0.000 0.566 59 D N 0.491 120.874 120.400 -0.029 0.000 2.395 59 D HA 0.289 4.930 4.640 0.001 0.000 0.226 59 D C -0.178 175.997 176.300 -0.209 0.000 1.146 59 D CA -0.100 53.840 54.000 -0.100 0.000 0.830 59 D CB 0.037 40.798 40.800 -0.064 0.000 0.958 59 D HN 0.308 8.678 8.370 -0.000 0.000 0.501 60 A N -0.605 122.071 122.820 -0.239 0.000 2.594 60 A HA 0.585 4.905 4.320 0.001 0.000 0.291 60 A C -1.045 176.363 177.584 -0.293 0.000 1.105 60 A CA -0.718 51.116 52.037 -0.338 0.000 0.694 60 A CB 0.634 19.506 19.000 -0.214 0.000 1.291 60 A HN -0.010 8.140 8.150 -0.000 0.000 0.410 61 F N 0.063 119.950 119.950 -0.106 0.000 2.410 61 F HA 0.399 4.926 4.527 0.001 0.000 0.334 61 F C 1.342 177.015 175.800 -0.211 0.000 1.134 61 F CA -0.839 57.078 58.000 -0.138 0.000 1.227 61 F CB 0.570 39.498 39.000 -0.119 0.000 1.194 61 F HN 0.616 8.916 8.300 -0.000 0.000 0.571 62 C N 2.626 121.903 119.300 -0.038 0.000 2.590 62 C HA 0.396 4.857 4.460 0.001 0.000 0.411 62 C C 1.302 176.093 174.990 -0.332 0.000 1.420 62 C CA 1.017 59.860 59.018 -0.292 0.000 1.643 62 C CB -1.348 26.134 27.740 -0.429 0.000 2.528 62 C HN 1.171 9.401 8.230 -0.000 0.000 0.606 63 G N 3.966 112.472 108.800 -0.490 0.000 2.175 63 G HA2 0.069 4.030 3.960 0.001 0.000 0.244 63 G HA3 0.069 4.030 3.960 0.001 0.000 0.244 63 G C 0.093 174.900 174.900 -0.154 0.000 0.982 63 G CA 0.200 45.005 45.100 -0.492 0.000 0.641 63 G HN 1.691 9.981 8.290 -0.000 0.000 0.527 64 A N -0.290 122.440 122.820 -0.150 0.000 2.293 64 A HA 0.827 5.148 4.320 0.001 0.000 0.302 64 A C 0.184 177.794 177.584 0.042 0.000 1.119 64 A CA -0.273 51.767 52.037 0.006 0.000 0.823 64 A CB 1.131 20.110 19.000 -0.033 0.000 1.097 64 A HN 1.482 9.632 8.150 -0.000 0.000 0.491 65 L N 2.963 124.221 121.223 0.060 0.000 2.367 65 L HA 0.547 4.887 4.340 0.001 0.000 0.275 65 L C 0.050 176.910 176.870 -0.015 0.000 1.129 65 L CA 0.364 55.269 54.840 0.108 0.000 0.839 65 L CB 0.835 42.904 42.059 0.016 0.000 1.133 65 L HN 0.809 9.039 8.230 -0.000 0.000 0.453 66 V N 3.167 123.080 119.914 -0.002 0.000 3.156 66 V HA 0.775 4.895 4.120 0.001 0.000 0.310 66 V C -0.525 175.531 176.094 -0.064 0.000 1.234 66 V CA -0.784 61.477 62.300 -0.066 0.000 1.065 66 V CB 1.883 33.664 31.823 -0.070 0.000 1.088 66 V HN 1.045 9.235 8.190 -0.000 0.000 0.451 67 M N 0.146 119.685 119.600 -0.103 0.000 2.569 67 M HA 0.728 5.209 4.480 0.001 0.000 0.279 67 M C -1.662 174.581 176.300 -0.095 0.000 1.253 67 M CA -0.761 54.472 55.300 -0.110 0.000 0.867 67 M CB 2.705 35.202 32.600 -0.171 0.000 1.727 67 M HN 0.637 8.927 8.290 -0.000 0.000 0.467 68 K N 2.026 122.378 120.400 -0.081 0.000 2.259 68 K HA 0.750 5.071 4.320 0.001 0.000 0.249 68 K C -1.451 175.113 176.600 -0.060 0.000 0.942 68 K CA -0.687 55.564 56.287 -0.059 0.000 0.816 68 K CB 2.801 35.276 32.500 -0.042 0.000 1.155 68 K HN 0.724 8.974 8.250 -0.000 0.000 0.428 69 I N 1.958 122.508 120.570 -0.034 0.000 2.411 69 I HA 0.187 4.357 4.170 0.001 0.000 0.284 69 I C 0.843 176.969 176.117 0.014 0.000 1.012 69 I CA 0.004 61.299 61.300 -0.008 0.000 1.119 69 I CB 1.356 39.351 38.000 -0.008 0.000 1.261 69 I HN 0.992 9.202 8.210 -0.000 0.000 0.448 70 G N 6.132 114.942 108.800 0.016 0.000 2.629 70 G HA2 -0.395 3.565 3.960 0.001 0.000 0.313 70 G HA3 -0.395 3.565 3.960 0.001 0.000 0.313 70 G C 0.392 175.293 174.900 0.002 0.000 1.217 70 G CA 0.908 46.017 45.100 0.014 0.000 0.994 70 G HN 0.881 9.171 8.290 -0.000 0.000 0.549 71 N N 0.824 119.528 118.700 0.006 0.000 2.328 71 N HA 0.393 5.134 4.740 0.001 0.000 0.247 71 N C 0.716 176.228 175.510 0.003 0.000 1.165 71 N CA 0.921 53.971 53.050 0.001 0.000 0.873 71 N CB 0.235 38.723 38.487 0.002 0.000 1.125 71 N HN 1.128 9.508 8.380 -0.000 0.000 0.513 72 S N -1.035 114.667 115.700 0.004 0.000 2.596 72 S HA 0.497 4.968 4.470 0.001 0.000 0.260 72 S C 0.908 175.507 174.600 -0.002 0.000 1.336 72 S CA -0.226 57.977 58.200 0.005 0.000 0.993 72 S CB 0.318 63.523 63.200 0.008 0.000 0.923 72 S HN 0.358 8.668 8.310 -0.000 0.000 0.567 73 G N 0.434 109.235 108.800 0.002 0.000 2.651 73 G HA2 0.454 4.415 3.960 0.001 0.000 0.260 73 G HA3 0.454 4.415 3.960 0.001 0.000 0.260 73 G C 0.176 175.068 174.900 -0.014 0.000 1.216 73 G CA -0.239 44.860 45.100 -0.002 0.000 0.913 73 G HN 1.126 9.416 8.290 -0.000 0.000 0.535 74 T N -1.737 112.804 114.554 -0.023 0.000 2.926 74 T HA 0.479 4.830 4.350 0.001 0.000 0.307 74 T C 0.056 174.729 174.700 -0.045 0.000 1.059 74 T CA -0.024 62.050 62.100 -0.043 0.000 1.122 74 T CB 0.801 69.634 68.868 -0.059 0.000 0.972 74 T HN 0.305 8.545 8.240 -0.000 0.000 0.545 75 I N 2.987 123.513 120.570 -0.072 0.000 2.534 75 I HA 0.358 4.529 4.170 0.001 0.000 0.288 75 I C -2.553 173.478 176.117 -0.142 0.000 1.077 75 I CA -2.982 58.266 61.300 -0.088 0.000 1.051 75 I CB 2.795 40.742 38.000 -0.088 0.000 1.234 75 I HN 0.444 8.654 8.210 -0.000 0.000 0.425 76 P HA 0.139 4.559 4.420 -0.000 0.000 0.271 76 P C 0.197 177.367 177.300 -0.216 0.000 1.216 76 P CA -0.096 62.909 63.100 -0.158 0.000 0.776 76 P CB 1.495 33.108 31.700 -0.145 0.000 0.881 77 V N 1.285 121.080 119.914 -0.199 0.000 2.854 77 V HA 0.021 4.142 4.120 0.001 0.000 0.236 77 V C 1.112 177.101 176.094 -0.176 0.000 1.157 77 V CA 0.537 62.703 62.300 -0.223 0.000 1.187 77 V CB -0.920 30.785 31.823 -0.196 0.000 0.949 77 V HN 0.640 8.830 8.190 -0.000 0.000 0.488 78 N N 0.574 119.179 118.700 -0.159 0.000 1.258 78 N HA -0.297 4.443 4.740 0.001 0.000 0.141 78 N C 1.533 176.923 175.510 -0.199 0.000 0.811 78 N CA 2.727 55.683 53.050 -0.158 0.000 0.960 78 N CB -1.433 36.985 38.487 -0.115 0.000 1.205 78 N HN 0.570 8.950 8.380 -0.000 0.000 0.527 79 T N -1.467 112.991 114.554 -0.159 0.000 3.035 79 T HA 0.382 4.732 4.350 0.001 0.000 0.268 79 T C 0.978 175.607 174.700 -0.119 0.000 1.109 79 T CA 1.741 63.745 62.100 -0.159 0.000 1.119 79 T CB -0.217 68.583 68.868 -0.114 0.000 0.900 79 T HN 1.233 9.473 8.240 -0.000 0.000 0.503 80 G N -0.051 108.685 108.800 -0.107 0.000 2.352 80 G HA2 0.407 4.367 3.960 0.001 0.000 0.302 80 G HA3 0.407 4.367 3.960 0.001 0.000 0.302 80 G C -2.191 172.661 174.900 -0.079 0.000 1.370 80 G CA -1.105 43.947 45.100 -0.078 0.000 0.918 80 G HN 0.392 8.682 8.290 -0.000 0.000 0.610 81 L N -0.011 121.170 121.223 -0.070 0.000 2.385 81 L HA 0.659 4.999 4.340 0.001 0.000 0.273 81 L C -1.064 175.888 176.870 0.137 0.000 0.990 81 L CA -0.761 54.050 54.840 -0.049 0.000 0.821 81 L CB 2.284 44.145 42.059 -0.330 0.000 1.279 81 L HN 0.528 8.758 8.230 -0.000 0.000 0.412 82 F N 3.341 123.331 119.950 0.067 0.000 2.388 82 F HA 0.469 4.996 4.527 0.001 0.000 0.358 82 F C 0.648 176.534 175.800 0.143 0.000 1.122 82 F CA -0.597 57.455 58.000 0.086 0.000 1.056 82 F CB 0.602 39.637 39.000 0.059 0.000 1.155 82 F HN 0.457 8.757 8.300 -0.000 0.000 0.461 83 R N 3.409 123.760 120.500 -0.247 0.000 3.188 83 R HA -0.265 4.076 4.340 0.001 0.000 0.247 83 R C -1.609 174.755 176.300 0.106 0.000 0.918 83 R CA 0.918 56.928 56.100 -0.150 0.000 0.629 83 R CB -1.385 28.738 30.300 -0.296 0.000 1.087 83 R HN 0.699 8.969 8.270 -0.000 0.000 0.462 84 W N 0.970 122.260 121.300 -0.017 0.000 2.469 84 W HA 0.570 5.230 4.660 0.000 0.000 0.320 84 W C -0.571 175.979 176.519 0.050 0.000 1.086 84 W CA -0.686 56.668 57.345 0.016 0.000 1.211 84 W CB 1.102 30.562 29.460 0.001 0.000 1.298 84 W HN -0.044 8.136 8.180 -0.000 0.000 0.525 85 V N 6.231 125.826 119.914 -0.533 0.000 2.495 85 V HA 0.691 4.812 4.120 0.001 0.000 0.298 85 V C 0.518 175.864 176.094 -1.248 0.000 1.031 85 V CA -1.113 60.872 62.300 -0.524 0.000 0.871 85 V CB 0.636 32.309 31.823 -0.250 0.000 0.988 85 V HN 0.775 8.965 8.190 -0.000 0.000 0.432 86 A N 6.463 128.668 122.820 -1.024 0.000 2.313 86 A HA 0.787 5.108 4.320 0.001 0.000 0.261 86 A C -2.138 175.184 177.584 -0.438 0.000 1.090 86 A CA -0.977 50.468 52.037 -0.987 0.000 0.807 86 A CB -0.295 18.325 19.000 -0.635 0.000 1.055 86 A HN 0.726 8.876 8.150 -0.000 0.000 0.492 87 P HA 0.183 4.603 4.420 -0.000 0.000 0.277 87 P C -0.585 176.676 177.300 -0.065 0.000 1.271 87 P CA -0.849 62.172 63.100 -0.131 0.000 0.795 87 P CB 0.252 31.909 31.700 -0.073 0.000 1.101 88 N N 1.554 120.228 118.700 -0.044 0.000 2.293 88 N HA -0.117 4.624 4.740 0.001 0.000 0.253 88 N C 0.687 176.195 175.510 -0.003 0.000 1.248 88 N CA 0.843 53.881 53.050 -0.019 0.000 0.845 88 N CB -0.888 37.588 38.487 -0.018 0.000 1.073 88 N HN 0.562 8.942 8.380 -0.000 0.000 0.464 89 N N -0.113 118.594 118.700 0.011 0.000 2.776 89 N HA -0.190 4.551 4.740 0.001 0.000 0.249 89 N C -1.853 173.674 175.510 0.028 0.000 1.111 89 N CA 0.480 53.540 53.050 0.018 0.000 0.711 89 N CB -0.910 37.583 38.487 0.009 0.000 1.065 89 N HN 0.229 8.609 8.380 -0.000 0.000 0.556 90 V N 1.294 121.234 119.914 0.044 0.000 2.407 90 V HA 0.617 4.738 4.120 0.001 0.000 0.291 90 V C 0.020 176.193 176.094 0.132 0.000 1.018 90 V CA -0.188 62.146 62.300 0.055 0.000 0.842 90 V CB 1.607 33.441 31.823 0.018 0.000 0.996 90 V HN 0.386 8.576 8.190 -0.000 0.000 0.426 91 Q N 3.918 123.798 119.800 0.134 0.000 2.594 91 Q HA 0.782 5.122 4.340 0.001 0.000 0.278 91 Q C -0.422 175.654 176.000 0.128 0.000 0.961 91 Q CA -0.321 55.601 55.803 0.198 0.000 0.844 91 Q CB 2.348 31.167 28.738 0.135 0.000 1.475 91 Q HN 1.279 9.549 8.270 -0.000 0.000 0.389 92 G N 0.201 109.085 108.800 0.139 0.000 2.316 92 G HA2 0.411 4.371 3.960 0.001 0.000 0.349 92 G HA3 0.411 4.371 3.960 0.001 0.000 0.349 92 G C -1.118 173.830 174.900 0.079 0.000 1.274 92 G CA -0.380 44.768 45.100 0.080 0.000 1.018 92 G HN 1.305 9.595 8.290 -0.000 0.000 0.486 93 A N -0.305 122.534 122.820 0.032 0.000 2.520 93 A HA 0.557 4.877 4.320 0.001 0.000 0.245 93 A C 0.742 178.312 177.584 -0.024 0.000 1.072 93 A CA 0.165 52.202 52.037 -0.001 0.000 0.761 93 A CB -0.252 18.735 19.000 -0.021 0.000 1.004 93 A HN 1.003 9.153 8.150 -0.000 0.000 0.499 94 I N 2.711 123.246 120.570 -0.059 0.000 2.396 94 I HA 0.157 4.327 4.170 0.001 0.000 0.289 94 I C 0.236 176.244 176.117 -0.182 0.000 1.056 94 I CA 0.254 61.489 61.300 -0.109 0.000 1.365 94 I CB 0.850 38.776 38.000 -0.124 0.000 1.407 94 I HN 0.533 8.743 8.210 -0.000 0.000 0.509 95 T N 7.653 122.121 114.554 -0.144 0.000 2.797 95 T HA 0.574 4.924 4.350 0.001 0.000 0.279 95 T C -0.140 174.480 174.700 -0.133 0.000 0.991 95 T CA -0.503 61.510 62.100 -0.145 0.000 0.979 95 T CB 1.226 70.041 68.868 -0.088 0.000 0.943 95 T HN 0.282 8.522 8.240 -0.000 0.000 0.444 96 L N 4.415 125.556 121.223 -0.137 0.000 2.317 96 L HA 0.711 5.052 4.340 0.001 0.000 0.281 96 L C -0.517 176.368 176.870 0.025 0.000 1.024 96 L CA -0.857 53.947 54.840 -0.061 0.000 0.810 96 L CB 1.156 43.179 42.059 -0.059 0.000 1.240 96 L HN 0.509 8.739 8.230 -0.000 0.000 0.427 97 I N 1.391 122.009 120.570 0.079 0.000 2.656 97 I HA 0.227 4.398 4.170 0.001 0.000 0.292 97 I C -1.050 175.219 176.117 0.253 0.000 1.144 97 I CA -0.836 60.555 61.300 0.151 0.000 1.038 97 I CB 2.140 40.198 38.000 0.096 0.000 1.244 97 I HN 0.362 8.572 8.210 -0.000 0.000 0.420 98 Y N 4.650 125.070 120.300 0.202 0.000 2.632 98 Y HA 0.073 4.624 4.550 0.001 0.000 0.329 98 Y C 0.517 176.523 175.900 0.178 0.000 1.174 98 Y CA 0.191 58.412 58.100 0.201 0.000 1.469 98 Y CB 0.338 38.886 38.460 0.146 0.000 1.242 98 Y HN 0.557 8.837 8.280 -0.000 0.000 0.540 99 N N 4.968 123.529 118.700 -0.232 0.000 2.420 99 N HA 0.164 4.904 4.740 0.001 0.000 0.262 99 N C -1.370 173.893 175.510 -0.413 0.000 1.144 99 N CA 0.282 53.196 53.050 -0.227 0.000 0.952 99 N CB 0.200 38.564 38.487 -0.205 0.000 1.081 99 N HN 0.741 9.121 8.380 -0.000 0.000 0.480 100 D N 1.269 121.512 120.400 -0.262 0.000 2.692 100 D HA 0.306 4.946 4.640 0.001 0.000 0.303 100 D C -1.298 174.926 176.300 -0.127 0.000 1.278 100 D CA -0.434 53.341 54.000 -0.374 0.000 0.852 100 D CB 1.441 41.745 40.800 -0.827 0.000 1.375 100 D HN 0.095 8.465 8.370 -0.000 0.000 0.453 101 V N 2.179 122.035 119.914 -0.097 0.000 2.498 101 V HA 0.379 4.500 4.120 0.001 0.000 0.279 101 V C -1.974 174.239 176.094 0.199 0.000 1.048 101 V CA -1.311 61.012 62.300 0.038 0.000 0.967 101 V CB 1.128 32.960 31.823 0.015 0.000 0.988 101 V HN 0.423 8.613 8.190 -0.000 0.000 0.473 102 P HA 0.228 4.648 4.420 -0.000 0.000 0.265 102 P C 0.955 178.359 177.300 0.174 0.000 1.193 102 P CA 1.268 64.494 63.100 0.209 0.000 0.765 102 P CB 0.623 32.381 31.700 0.095 0.000 0.823 103 G N 2.242 111.156 108.800 0.189 0.000 2.234 103 G HA2 -0.256 3.705 3.960 0.001 0.000 0.235 103 G HA3 -0.256 3.705 3.960 0.001 0.000 0.235 103 G C 0.718 175.717 174.900 0.166 0.000 0.997 103 G CA 0.443 45.624 45.100 0.135 0.000 0.623 103 G HN 0.708 8.998 8.290 -0.000 0.000 0.514 104 T N -2.695 111.998 114.554 0.232 0.000 3.134 104 T HA 0.431 4.781 4.350 0.001 0.000 0.260 104 T C 1.449 176.258 174.700 0.183 0.000 1.027 104 T CA 0.660 62.858 62.100 0.163 0.000 0.913 104 T CB -0.080 68.842 68.868 0.090 0.000 1.046 104 T HN 0.257 8.497 8.240 -0.000 0.000 0.553 105 Y N 1.562 121.906 120.300 0.073 0.000 2.544 105 Y HA 0.359 4.909 4.550 0.001 0.000 0.286 105 Y C 2.529 178.459 175.900 0.050 0.000 1.141 105 Y CA -0.060 58.089 58.100 0.082 0.000 1.299 105 Y CB -0.554 37.951 38.460 0.075 0.000 1.030 105 Y HN 0.407 8.687 8.280 -0.000 0.000 0.543 106 G N 0.156 109.065 108.800 0.181 0.000 2.469 106 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 106 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 106 G C 1.530 176.470 174.900 0.067 0.000 1.136 106 G CA 1.069 46.231 45.100 0.104 0.000 0.759 106 G HN 0.267 8.557 8.290 -0.000 0.000 0.562 107 N N 0.883 119.620 118.700 0.061 0.000 2.268 107 N HA 0.054 4.794 4.740 0.001 0.000 0.204 107 N C -0.009 175.507 175.510 0.011 0.000 1.124 107 N CA -0.173 52.896 53.050 0.031 0.000 0.838 107 N CB -0.002 38.503 38.487 0.030 0.000 0.994 107 N HN 0.187 8.567 8.380 -0.000 0.000 0.489 108 N N 0.475 119.184 118.700 0.014 0.000 2.415 108 N HA 0.086 4.827 4.740 0.001 0.000 0.248 108 N C 0.239 175.695 175.510 -0.090 0.000 1.271 108 N CA 0.273 53.295 53.050 -0.046 0.000 0.913 108 N CB 0.801 39.236 38.487 -0.087 0.000 1.129 108 N HN 0.110 8.490 8.380 -0.000 0.000 0.444 109 S N -1.677 113.939 115.700 -0.141 0.000 2.661 109 S HA 0.888 5.359 4.470 0.001 0.000 0.285 109 S C 0.235 174.719 174.600 -0.193 0.000 1.138 109 S CA -0.211 57.910 58.200 -0.133 0.000 0.855 109 S CB 1.694 64.846 63.200 -0.080 0.000 1.136 109 S HN 0.936 9.246 8.310 -0.000 0.000 0.484 110 G N 0.548 109.261 108.800 -0.145 0.000 2.681 110 G HA2 0.323 4.283 3.960 0.001 0.000 0.220 110 G HA3 0.323 4.283 3.960 0.001 0.000 0.220 110 G C -0.228 174.534 174.900 -0.230 0.000 1.353 110 G CA 0.158 45.177 45.100 -0.135 0.000 0.872 110 G HN 2.454 10.744 8.290 -0.000 0.000 0.557 111 S N -1.776 113.788 115.700 -0.227 0.000 2.615 111 S HA 0.746 5.216 4.470 0.001 0.000 0.268 111 S C -1.047 173.442 174.600 -0.185 0.000 1.146 111 S CA -0.733 57.308 58.200 -0.266 0.000 0.818 111 S CB 1.471 64.623 63.200 -0.081 0.000 1.111 111 S HN 1.298 9.608 8.310 -0.000 0.000 0.465 112 F N 1.191 121.180 119.950 0.065 0.000 2.469 112 F HA 0.634 5.161 4.527 0.000 0.000 0.332 112 F C 0.812 176.649 175.800 0.062 0.000 1.103 112 F CA -0.871 57.163 58.000 0.057 0.000 0.979 112 F CB 2.217 41.267 39.000 0.084 0.000 1.137 112 F HN 0.656 8.956 8.300 -0.000 0.000 0.463 113 S N 2.916 118.757 115.700 0.235 0.000 2.489 113 S HA 0.638 5.108 4.470 0.001 0.000 0.277 113 S C -0.862 173.819 174.600 0.136 0.000 1.230 113 S CA -0.449 57.834 58.200 0.138 0.000 1.053 113 S CB 0.498 63.744 63.200 0.077 0.000 0.955 113 S HN 0.398 8.708 8.310 -0.000 0.000 0.488 114 V N 6.239 126.254 119.914 0.168 0.000 2.638 114 V HA 0.524 4.645 4.120 0.001 0.000 0.306 114 V C -0.438 175.786 176.094 0.217 0.000 1.052 114 V CA -1.070 61.352 62.300 0.204 0.000 0.885 114 V CB 2.152 34.160 31.823 0.307 0.000 0.999 114 V HN 0.832 9.022 8.190 -0.000 0.000 0.424 115 N N 3.689 122.487 118.700 0.163 0.000 2.321 115 N HA 0.719 5.460 4.740 0.001 0.000 0.299 115 N C -1.305 174.315 175.510 0.183 0.000 1.048 115 N CA -0.336 52.810 53.050 0.161 0.000 0.836 115 N CB 2.606 41.143 38.487 0.083 0.000 1.269 115 N HN 0.564 8.944 8.380 -0.000 0.000 0.486 116 I N 0.483 121.196 120.570 0.238 0.000 2.608 116 I HA 0.589 4.760 4.170 0.001 0.000 0.295 116 I C 0.382 176.590 176.117 0.151 0.000 1.049 116 I CA -0.821 60.581 61.300 0.169 0.000 1.063 116 I CB 2.421 40.513 38.000 0.154 0.000 1.248 116 I HN 0.413 8.623 8.210 -0.000 0.000 0.424 117 G N 3.825 112.687 108.800 0.102 0.000 2.690 117 G HA2 0.513 4.474 3.960 0.001 0.000 0.293 117 G HA3 0.513 4.474 3.960 0.001 0.000 0.293 117 G C -1.604 173.337 174.900 0.069 0.000 1.399 117 G CA -0.751 44.399 45.100 0.084 0.000 0.890 117 G HN 0.422 8.712 8.290 -0.000 0.000 0.485 118 K N 0.988 121.421 120.400 0.055 0.000 2.172 118 K HA 0.354 4.674 4.320 0.001 0.000 0.276 118 K C -0.734 175.873 176.600 0.012 0.000 1.013 118 K CA -0.640 55.671 56.287 0.039 0.000 0.913 118 K CB 1.372 33.884 32.500 0.019 0.000 1.055 118 K HN 0.442 8.692 8.250 -0.000 0.000 0.461 119 D N 1.769 122.168 120.400 -0.001 0.000 2.478 119 D HA 0.089 4.729 4.640 0.001 0.000 0.263 119 D C 0.130 176.415 176.300 -0.026 0.000 1.153 119 D CA -0.432 53.551 54.000 -0.029 0.000 1.038 119 D CB 0.785 41.547 40.800 -0.064 0.000 1.120 119 D HN 0.317 8.687 8.370 -0.000 0.000 0.564 120 Q N 0.028 119.810 119.800 -0.031 0.000 2.392 120 Q HA 0.351 4.691 4.340 0.001 0.000 0.262 120 Q C 0.054 176.037 176.000 -0.029 0.000 1.003 120 Q CA 0.099 55.887 55.803 -0.026 0.000 0.888 120 Q CB 0.856 29.581 28.738 -0.021 0.000 1.260 120 Q HN 0.467 8.737 8.270 -0.000 0.000 0.435 121 S N 0.000 115.683 115.700 -0.029 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 121 S HN 0.000 8.310 8.310 -0.000 0.000 0.517