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 2jr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRYRKGARDT AFLVLYRWDL RGENPGELFK EVVEEKNIKN KDAYEYAKKL DATA SEQUENCE VDTAVRHIEE IDSIIEKHLK GWSIDRLGYV ERNALRLGVA ELIFLKSKEP DATA SEQUENCE GRVFIDIVDL VKKYADEKAG KFVNGVLSAI YKAYITSSKE EKPSLKSE 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 R N 3.410 123.892 120.500 -0.030 0.000 3.688 2 R HA 0.039 4.241 4.340 -0.230 0.000 0.194 2 R C 0.739 176.929 176.300 -0.183 0.000 1.677 2 R CA -0.112 55.896 56.100 -0.153 0.000 1.351 2 R CB -1.753 28.463 30.300 -0.141 0.000 1.338 2 R HN 0.529 8.786 8.270 -0.021 0.000 0.731 3 Y N 2.055 122.324 120.300 -0.052 0.000 2.207 3 Y HA -0.490 4.050 4.550 -0.017 0.000 0.287 3 Y C 0.378 176.226 175.900 -0.088 0.000 1.156 3 Y CA 2.216 60.288 58.100 -0.047 0.000 1.182 3 Y CB -0.771 37.664 38.460 -0.042 0.000 0.979 3 Y HN 0.088 8.350 8.280 0.037 0.041 0.521 4 R N -1.167 118.619 120.500 -1.191 0.000 2.127 4 R HA -0.445 3.483 4.340 -0.687 0.000 0.238 4 R C 1.804 177.896 176.300 -0.347 0.000 1.134 4 R CA 2.488 58.069 56.100 -0.865 0.000 0.975 4 R CB -1.031 28.612 30.300 -1.094 0.000 0.865 4 R HN 0.188 7.237 8.270 -2.011 0.015 0.447 5 K N -0.435 119.813 120.400 -0.254 0.000 2.063 5 K HA -0.282 3.987 4.320 -0.086 0.000 0.208 5 K C 2.137 178.741 176.600 0.005 0.000 1.048 5 K CA 3.584 59.814 56.287 -0.095 0.000 0.928 5 K CB -0.597 31.859 32.500 -0.073 0.000 0.713 5 K HN -0.245 7.670 8.250 -0.332 0.135 0.442 6 G N -2.481 106.340 108.800 0.036 0.000 2.394 6 G HA2 -0.160 3.872 3.960 0.120 0.000 0.215 6 G HA3 -0.160 3.876 3.960 0.127 0.000 0.215 6 G C 0.641 175.640 174.900 0.166 0.000 1.165 6 G CA 1.474 46.642 45.100 0.114 0.000 0.784 6 G HN -0.469 7.719 8.290 0.003 0.104 0.535 7 A N 2.654 125.579 122.820 0.175 0.000 1.978 7 A HA -0.221 4.283 4.320 0.307 0.000 0.220 7 A C 1.865 179.624 177.584 0.293 0.000 1.170 7 A CA 2.486 54.688 52.037 0.275 0.000 0.636 7 A CB -0.576 18.628 19.000 0.340 0.000 0.810 7 A HN -0.199 8.025 8.150 0.124 0.000 0.448 8 R N -2.168 118.460 120.500 0.213 0.000 2.073 8 R HA -0.297 4.193 4.340 0.250 0.000 0.229 8 R C 2.130 178.544 176.300 0.190 0.000 1.120 8 R CA 3.073 59.295 56.100 0.205 0.000 0.967 8 R CB -0.044 30.340 30.300 0.139 0.000 0.862 8 R HN -0.348 7.983 8.270 0.133 0.019 0.436 9 D N -0.799 119.707 120.400 0.177 0.000 2.117 9 D HA -0.213 4.547 4.640 0.199 0.000 0.197 9 D C 1.914 178.360 176.300 0.244 0.000 0.987 9 D CA 3.273 57.396 54.000 0.205 0.000 0.829 9 D CB 0.021 40.934 40.800 0.190 0.000 0.961 9 D HN -0.520 7.942 8.370 0.153 0.000 0.460 10 T N -1.324 113.352 114.554 0.202 0.000 2.929 10 T HA -0.317 4.034 4.350 0.001 0.000 0.271 10 T C 1.296 175.989 174.700 -0.012 0.000 1.085 10 T CA 2.745 64.913 62.100 0.113 0.000 1.125 10 T CB -0.659 68.382 68.868 0.289 0.000 0.874 10 T HN -0.149 8.223 8.240 0.220 0.000 0.494 11 A N 1.948 124.841 122.820 0.121 0.000 1.892 11 A HA -0.316 4.047 4.320 0.072 0.000 0.218 11 A C 1.293 178.850 177.584 -0.046 0.000 1.188 11 A CA 2.865 54.943 52.037 0.068 0.000 0.631 11 A CB -0.829 18.253 19.000 0.137 0.000 0.822 11 A HN -0.515 7.577 8.150 0.196 0.176 0.447 12 F N -1.550 118.376 119.950 -0.039 0.000 2.095 12 F HA -0.357 4.160 4.527 -0.016 0.000 0.298 12 F C 0.939 176.702 175.800 -0.061 0.000 1.104 12 F CA 2.301 60.276 58.000 -0.043 0.000 1.232 12 F CB -0.551 38.422 39.000 -0.046 0.000 0.987 12 F HN -0.824 7.629 8.300 0.261 0.004 0.475 13 L N -1.346 118.737 121.223 -1.900 0.000 2.081 13 L HA -0.362 2.790 4.340 -1.979 0.000 0.212 13 L C 1.549 178.007 176.870 -0.686 0.000 1.080 13 L CA 3.426 57.299 54.840 -1.611 0.000 0.754 13 L CB -0.909 40.417 42.059 -1.222 0.000 0.893 13 L HN -0.548 6.708 8.230 -1.624 0.000 0.433 14 V N -0.960 118.582 119.914 -0.621 0.000 2.295 14 V HA -0.474 3.338 4.120 -0.513 0.000 0.246 14 V C 2.407 178.391 176.094 -0.183 0.000 1.049 14 V CA 3.366 65.375 62.300 -0.485 0.000 1.024 14 V CB -1.288 30.182 31.823 -0.589 0.000 0.648 14 V HN -0.706 6.989 8.190 -0.655 0.102 0.447 15 L N -1.227 119.922 121.223 -0.124 0.000 2.131 15 L HA -0.348 4.004 4.340 0.020 0.000 0.210 15 L C 2.081 179.000 176.870 0.081 0.000 1.092 15 L CA 2.607 57.446 54.840 -0.000 0.000 0.759 15 L CB -0.756 41.304 42.059 0.002 0.000 0.903 15 L HN -0.567 7.484 8.230 -0.179 0.072 0.435 16 Y N -0.135 120.118 120.300 -0.078 0.000 2.224 16 Y HA -0.365 4.581 4.550 0.100 -0.336 0.289 16 Y C 1.944 177.825 175.900 -0.031 0.000 1.146 16 Y CA 3.067 61.157 58.100 -0.018 0.000 1.182 16 Y CB -0.171 38.226 38.460 -0.105 0.000 0.983 16 Y HN 0.313 8.360 8.280 -0.017 0.223 0.524 17 R N -1.580 118.992 120.500 0.121 0.000 2.120 17 R HA -0.339 4.059 4.340 0.097 0.000 0.234 17 R C 1.750 178.081 176.300 0.051 0.000 1.123 17 R CA 3.022 59.160 56.100 0.065 0.000 0.975 17 R CB -0.836 29.458 30.300 -0.011 0.000 0.866 17 R HN -0.069 8.104 8.270 0.034 0.117 0.446 18 W N -1.473 119.778 121.300 -0.082 0.000 2.374 18 W HA -0.214 4.486 4.660 -0.049 -0.069 0.288 18 W C -0.397 176.073 176.519 -0.082 0.000 1.218 18 W CA 2.999 60.305 57.345 -0.066 0.000 1.245 18 W CB -0.366 29.063 29.460 -0.051 0.000 1.126 18 W HN -0.620 7.573 8.180 0.235 0.129 0.545 19 D N -3.516 116.947 120.400 0.105 0.000 2.178 19 D HA -0.266 4.468 4.640 0.156 0.000 0.202 19 D C 1.076 177.273 176.300 -0.172 0.000 0.974 19 D CA 2.901 56.890 54.000 -0.019 0.000 0.841 19 D CB -0.190 40.475 40.800 -0.225 0.000 0.953 19 D HN -0.661 7.637 8.370 0.091 0.127 0.478 20 L N -3.354 117.756 121.223 -0.188 0.000 2.200 20 L HA -0.042 4.201 4.340 -0.162 0.000 0.200 20 L C 1.525 178.300 176.870 -0.158 0.000 1.072 20 L CA 2.380 57.127 54.840 -0.155 0.000 0.787 20 L CB 0.221 42.228 42.059 -0.088 0.000 0.957 20 L HN -0.805 7.212 8.230 -0.152 0.121 0.459 21 R N -1.722 118.673 120.500 -0.176 0.000 2.103 21 R HA 0.100 4.339 4.340 -0.168 0.000 0.212 21 R C 0.491 176.564 176.300 -0.379 0.000 1.107 21 R CA -0.033 55.945 56.100 -0.203 0.000 1.025 21 R CB 1.550 31.773 30.300 -0.129 0.000 0.929 21 R HN 0.546 8.614 8.270 -0.146 0.115 0.456 22 G N -1.419 107.026 108.800 -0.591 0.000 2.272 22 G HA2 -0.392 2.206 3.960 -2.256 0.000 0.280 22 G HA3 -0.392 2.669 3.960 -1.425 0.044 0.280 22 G C -1.291 173.032 174.900 -0.961 0.000 1.067 22 G CA 0.312 44.581 45.100 -1.385 0.000 0.902 22 G HN -0.550 7.429 8.290 -0.399 0.072 0.500 23 E N -1.664 118.304 120.200 -0.387 0.000 2.423 23 E HA 0.071 4.317 4.350 -0.174 0.000 0.269 23 E C -1.676 174.968 176.600 0.072 0.000 0.948 23 E CA -2.408 53.907 56.400 -0.142 0.000 0.802 23 E CB 2.682 32.320 29.700 -0.104 0.000 1.339 23 E HN -0.676 7.538 8.360 -0.244 0.000 0.445 24 N N 1.815 120.570 118.700 0.091 0.000 2.106 24 N HA -0.185 4.654 4.740 0.164 0.000 0.284 24 N C -0.226 175.367 175.510 0.140 0.000 1.388 24 N CA 0.253 53.380 53.050 0.128 0.000 0.944 24 N CB -0.022 38.516 38.487 0.086 0.000 1.333 24 N HN 0.105 8.516 8.380 0.050 0.000 0.489 25 P HA -0.163 4.338 4.420 0.136 0.000 0.222 25 P C 0.699 178.115 177.300 0.192 0.000 1.142 25 P CA 1.810 65.006 63.100 0.160 0.000 0.788 25 P CB 0.137 31.925 31.700 0.148 0.000 0.767 26 G N -1.944 106.962 108.800 0.177 0.000 2.404 26 G HA2 -0.268 3.841 3.960 0.248 0.000 0.215 26 G HA3 -0.268 3.837 3.960 0.136 -0.063 0.215 26 G C 1.001 176.026 174.900 0.209 0.000 1.174 26 G CA 1.710 46.926 45.100 0.194 0.000 0.780 26 G HN -0.210 8.245 8.290 0.146 -0.077 0.537 27 E N 2.167 122.455 120.200 0.147 0.000 2.072 27 E HA -0.301 4.124 4.350 0.124 0.000 0.191 27 E C 2.282 178.963 176.600 0.135 0.000 0.985 27 E CA 2.416 58.890 56.400 0.122 0.000 0.801 27 E CB 0.100 29.846 29.700 0.076 0.000 0.750 27 E HN -0.760 7.873 8.360 0.123 -0.199 0.452 28 L N -1.167 120.129 121.223 0.121 0.000 2.042 28 L HA -0.386 3.988 4.340 0.057 0.000 0.210 28 L C 1.994 178.948 176.870 0.141 0.000 1.076 28 L CA 3.135 58.027 54.840 0.087 0.000 0.749 28 L CB -0.144 41.941 42.059 0.044 0.000 0.893 28 L HN -0.662 7.636 8.230 0.114 0.000 0.432 29 F N -1.545 118.452 119.950 0.080 0.000 2.126 29 F HA -0.487 4.087 4.527 0.077 0.000 0.299 29 F C 1.614 177.450 175.800 0.060 0.000 1.096 29 F CA 2.377 60.448 58.000 0.120 0.000 1.255 29 F CB -0.336 38.815 39.000 0.251 0.000 0.997 29 F HN -0.365 8.123 8.300 0.327 0.009 0.479 30 K N -1.704 118.879 120.400 0.306 0.000 2.152 30 K HA -0.440 3.844 4.320 -0.061 0.000 0.206 30 K C 2.087 178.701 176.600 0.023 0.000 1.048 30 K CA 3.287 59.625 56.287 0.085 0.000 0.933 30 K CB -0.483 32.073 32.500 0.094 0.000 0.721 30 K HN -0.470 7.872 8.250 0.326 0.103 0.447 31 E N -1.769 118.468 120.200 0.060 0.000 2.072 31 E HA -0.283 4.071 4.350 0.007 0.000 0.191 31 E C 2.192 178.798 176.600 0.010 0.000 0.985 31 E CA 2.911 59.325 56.400 0.022 0.000 0.801 31 E CB -0.065 29.647 29.700 0.020 0.000 0.750 31 E HN -0.540 7.740 8.360 0.099 0.139 0.452 32 V N -0.497 119.439 119.914 0.036 0.000 2.323 32 V HA -0.270 3.851 4.120 0.002 0.000 0.244 32 V C 1.312 177.415 176.094 0.016 0.000 1.041 32 V CA 2.986 65.300 62.300 0.024 0.000 1.025 32 V CB 0.064 31.896 31.823 0.016 0.000 0.656 32 V HN -0.832 7.403 8.190 0.075 0.000 0.451 33 V N -1.902 118.008 119.914 -0.007 0.000 2.370 33 V HA -0.470 3.610 4.120 -0.067 0.000 0.252 33 V C 2.288 178.314 176.094 -0.112 0.000 1.068 33 V CA 3.538 65.751 62.300 -0.146 0.000 1.061 33 V CB -1.842 29.645 31.823 -0.560 0.000 0.656 33 V HN -0.339 7.886 8.190 0.057 0.000 0.455 34 E N -1.236 118.911 120.200 -0.089 0.000 2.058 34 E HA -0.359 3.949 4.350 -0.071 0.000 0.194 34 E C 1.753 178.334 176.600 -0.032 0.000 0.997 34 E CA 2.607 58.971 56.400 -0.059 0.000 0.801 34 E CB -0.524 29.151 29.700 -0.042 0.000 0.746 34 E HN -0.597 7.695 8.360 -0.083 0.019 0.450 35 E N -1.940 118.250 120.200 -0.017 0.000 2.072 35 E HA -0.102 4.246 4.350 -0.005 0.000 0.190 35 E C 0.767 177.371 176.600 0.007 0.000 0.982 35 E CA 1.102 57.500 56.400 -0.003 0.000 0.803 35 E CB 0.454 30.155 29.700 0.002 0.000 0.755 35 E HN -0.427 7.837 8.360 -0.017 0.086 0.453 36 K N 0.830 121.238 120.400 0.015 0.000 2.316 36 K HA 0.034 4.378 4.320 0.040 0.000 0.289 36 K C 0.055 176.667 176.600 0.020 0.000 1.070 36 K CA -0.354 55.953 56.287 0.034 0.000 0.928 36 K CB 0.270 32.810 32.500 0.066 0.000 1.039 36 K HN 0.315 8.460 8.250 0.010 0.112 0.480 37 N N 8.574 127.287 118.700 0.023 0.000 2.944 37 N HA -0.169 4.571 4.740 -0.000 0.000 0.288 37 N C 0.227 175.753 175.510 0.027 0.000 1.334 37 N CA 0.512 53.571 53.050 0.015 0.000 1.063 37 N CB -1.745 36.752 38.487 0.017 0.000 1.386 37 N HN 0.739 9.136 8.380 0.028 0.000 0.552 38 I N 0.708 121.296 120.570 0.030 0.000 2.229 38 I HA -0.601 3.620 4.170 0.085 0.000 0.250 38 I C 1.019 177.164 176.117 0.047 0.000 1.096 38 I CA 2.216 63.550 61.300 0.058 0.000 1.358 38 I CB -0.789 37.247 38.000 0.060 0.000 1.047 38 I HN 0.664 8.762 8.210 0.017 0.122 0.422 39 K N -4.209 116.202 120.400 0.017 0.000 11.017 39 K HA -0.513 3.807 4.320 -0.001 0.000 0.514 39 K C 0.718 177.327 176.600 0.015 0.000 0.416 39 K CA 2.101 58.395 56.287 0.011 0.000 1.853 39 K CB -2.341 30.169 32.500 0.016 0.000 0.797 39 K HN 0.150 8.385 8.250 -0.001 0.015 1.242 40 N N 4.499 123.210 118.700 0.019 0.000 2.257 40 N HA -0.311 4.403 4.740 -0.043 0.000 0.289 40 N C 0.728 176.241 175.510 0.004 0.000 1.348 40 N CA 0.592 53.634 53.050 -0.014 0.000 1.054 40 N CB -0.360 38.119 38.487 -0.013 0.000 1.478 40 N HN -0.019 8.367 8.380 0.030 0.012 0.486 41 K N 4.878 125.281 120.400 0.005 0.000 2.160 41 K HA -0.430 3.978 4.320 0.146 0.000 0.206 41 K C 0.969 177.577 176.600 0.013 0.000 1.047 41 K CA 3.634 59.956 56.287 0.058 0.000 0.930 41 K CB -0.127 32.395 32.500 0.038 0.000 0.720 41 K HN 0.178 8.420 8.250 -0.013 0.000 0.450 42 D N -2.971 117.372 120.400 -0.095 0.000 2.133 42 D HA -0.302 4.276 4.640 -0.104 0.000 0.195 42 D C 2.054 178.326 176.300 -0.046 0.000 0.997 42 D CA 3.922 57.823 54.000 -0.165 0.000 0.840 42 D CB -0.819 39.703 40.800 -0.464 0.000 0.947 42 D HN 0.281 8.556 8.370 -0.126 0.020 0.452 43 A N -0.351 122.468 122.820 -0.002 0.000 1.873 43 A HA -0.200 4.346 4.320 0.378 0.000 0.215 43 A C 1.752 179.453 177.584 0.195 0.000 1.186 43 A CA 2.809 54.978 52.037 0.220 0.000 0.616 43 A CB -0.727 18.417 19.000 0.240 0.000 0.823 43 A HN -0.168 7.817 8.150 -0.077 0.119 0.442 44 Y N 0.228 120.521 120.300 -0.011 0.000 2.165 44 Y HA -0.449 3.989 4.550 -0.187 0.000 0.286 44 Y C 1.741 177.493 175.900 -0.246 0.000 1.155 44 Y CA 2.274 60.274 58.100 -0.165 0.000 1.164 44 Y CB -0.429 37.923 38.460 -0.179 0.000 0.978 44 Y HN -0.453 7.880 8.280 0.201 0.068 0.513 45 E N -0.648 119.261 120.200 -0.486 0.000 2.047 45 E HA -0.449 3.344 4.350 -0.927 0.000 0.191 45 E C 1.897 178.330 176.600 -0.278 0.000 0.987 45 E CA 2.685 58.761 56.400 -0.541 0.000 0.799 45 E CB -0.041 29.496 29.700 -0.271 0.000 0.752 45 E HN 0.036 8.293 8.360 -0.172 0.000 0.449 46 Y N 0.443 120.651 120.300 -0.154 0.000 2.207 46 Y HA -0.453 4.077 4.550 -0.033 0.000 0.287 46 Y C 1.538 177.424 175.900 -0.022 0.000 1.156 46 Y CA 3.249 61.331 58.100 -0.029 0.000 1.182 46 Y CB -0.043 38.486 38.460 0.115 0.000 0.979 46 Y HN -0.057 8.181 8.280 0.110 0.108 0.521 47 A N -1.799 121.132 122.820 0.185 0.000 1.933 47 A HA -0.326 4.325 4.320 0.358 -0.116 0.218 47 A C 1.693 179.366 177.584 0.148 0.000 1.175 47 A CA 2.879 55.054 52.037 0.230 0.000 0.628 47 A CB -0.809 18.376 19.000 0.308 0.000 0.814 47 A HN 0.631 8.659 8.150 0.142 0.208 0.444 48 K N -1.074 119.218 120.400 -0.180 0.000 2.009 48 K HA -0.382 4.104 4.320 0.277 0.000 0.210 48 K C 1.936 178.519 176.600 -0.029 0.000 1.049 48 K CA 3.246 59.480 56.287 -0.089 0.000 0.929 48 K CB -0.457 31.807 32.500 -0.393 0.000 0.714 48 K HN -0.485 7.400 8.250 -0.433 0.106 0.440 49 K N -0.780 119.525 120.400 -0.158 0.000 2.103 49 K HA -0.285 3.964 4.320 -0.118 0.000 0.207 49 K C 2.445 178.963 176.600 -0.136 0.000 1.048 49 K CA 3.013 59.196 56.287 -0.173 0.000 0.930 49 K CB -0.150 32.172 32.500 -0.297 0.000 0.716 49 K HN -0.691 7.419 8.250 -0.233 0.000 0.444 50 L N -0.297 120.847 121.223 -0.131 0.000 2.042 50 L HA -0.247 4.048 4.340 -0.076 0.000 0.210 50 L C 2.295 179.179 176.870 0.023 0.000 1.076 50 L CA 2.834 57.654 54.840 -0.033 0.000 0.749 50 L CB -1.043 41.072 42.059 0.094 0.000 0.893 50 L HN -0.362 7.671 8.230 -0.157 0.103 0.432 51 V N -0.592 119.365 119.914 0.072 0.000 2.515 51 V HA -0.447 3.688 4.120 0.025 0.000 0.250 51 V C 1.572 177.666 176.094 -0.000 0.000 1.058 51 V CA 3.645 65.973 62.300 0.048 0.000 1.064 51 V CB -0.183 31.693 31.823 0.087 0.000 0.675 51 V HN -0.145 8.121 8.190 0.126 0.000 0.461 52 D N -0.544 119.859 120.400 0.004 0.000 2.218 52 D HA -0.234 4.398 4.640 -0.013 0.000 0.204 52 D C 1.961 178.242 176.300 -0.032 0.000 0.976 52 D CA 3.773 57.764 54.000 -0.015 0.000 0.853 52 D CB -0.633 40.157 40.800 -0.017 0.000 0.939 52 D HN -0.107 8.161 8.370 0.015 0.111 0.481 53 T N 0.544 115.078 114.554 -0.032 0.000 2.803 53 T HA -0.316 4.047 4.350 0.021 0.000 0.269 53 T C 1.085 175.714 174.700 -0.118 0.000 1.052 53 T CA 3.659 65.745 62.100 -0.023 0.000 1.136 53 T CB -0.438 68.427 68.868 -0.005 0.000 0.864 53 T HN -0.616 7.464 8.240 -0.030 0.142 0.467 54 A N 0.119 122.850 122.820 -0.148 0.000 1.930 54 A HA -0.121 3.958 4.320 -0.401 0.000 0.215 54 A C 0.786 178.233 177.584 -0.229 0.000 1.176 54 A CA 2.453 54.340 52.037 -0.249 0.000 0.632 54 A CB -0.258 18.638 19.000 -0.174 0.000 0.819 54 A HN -0.355 7.586 8.150 -0.091 0.155 0.445 55 V N -2.095 117.733 119.914 -0.143 0.000 3.217 55 V HA -0.373 3.633 4.120 -0.190 0.000 0.264 55 V C 2.184 178.241 176.094 -0.062 0.000 1.135 55 V CA 2.601 64.825 62.300 -0.126 0.000 1.142 55 V CB -0.406 31.367 31.823 -0.083 0.000 0.754 55 V HN -0.593 7.431 8.190 -0.106 0.102 0.484 56 R N 1.102 121.591 120.500 -0.019 0.000 2.332 56 R HA -0.334 4.012 4.340 0.010 0.000 0.239 56 R C 0.041 176.400 176.300 0.097 0.000 1.160 56 R CA 2.209 58.341 56.100 0.053 0.000 1.020 56 R CB 0.092 30.489 30.300 0.162 0.000 0.859 56 R HN -0.235 7.962 8.270 -0.043 0.048 0.478 57 H N -5.087 113.987 119.070 0.007 0.000 4.050 57 H HA 0.051 4.616 4.556 0.016 0.000 0.250 57 H C -0.974 174.319 175.328 -0.059 0.000 1.150 57 H CA -0.664 55.403 56.048 0.031 0.000 1.162 57 H CB -0.469 29.400 29.762 0.178 0.000 3.486 57 H HN -0.676 7.543 8.280 0.039 0.084 0.657 58 I N 1.692 122.244 120.570 -0.030 0.000 2.181 58 I HA -0.616 3.494 4.170 -0.234 -0.081 0.240 58 I C 0.646 176.682 176.117 -0.134 0.000 1.006 58 I CA 4.573 65.759 61.300 -0.190 0.000 1.284 58 I CB 0.200 37.964 38.000 -0.394 0.000 0.990 58 I HN -0.949 7.105 8.210 -0.061 0.119 0.408 59 E N -1.851 118.314 120.200 -0.059 0.000 2.058 59 E HA -0.449 4.023 4.350 -0.057 -0.156 0.194 59 E C 2.305 178.875 176.600 -0.051 0.000 0.997 59 E CA 3.290 59.673 56.400 -0.029 0.000 0.801 59 E CB -0.750 28.977 29.700 0.045 0.000 0.746 59 E HN 0.189 8.538 8.360 -0.024 -0.003 0.450 60 E N -0.075 120.060 120.200 -0.109 0.000 2.118 60 E HA -0.294 3.927 4.350 -0.215 0.000 0.195 60 E C 2.385 178.918 176.600 -0.112 0.000 0.992 60 E CA 2.768 59.001 56.400 -0.279 0.000 0.804 60 E CB -0.322 28.809 29.700 -0.948 0.000 0.741 60 E HN -0.541 7.826 8.360 0.010 0.000 0.458 61 I N -0.555 119.976 120.570 -0.065 0.000 2.163 61 I HA -0.596 3.607 4.170 0.055 0.000 0.243 61 I C 1.886 177.978 176.117 -0.043 0.000 1.085 61 I CA 4.100 65.373 61.300 -0.044 0.000 1.347 61 I CB -0.518 37.375 38.000 -0.180 0.000 1.044 61 I HN 0.175 8.235 8.210 -0.069 0.109 0.408 62 D N 0.098 120.464 120.400 -0.058 0.000 2.104 62 D HA -0.374 4.251 4.640 -0.024 0.000 0.194 62 D C 2.611 178.906 176.300 -0.009 0.000 0.994 62 D CA 3.459 57.442 54.000 -0.029 0.000 0.830 62 D CB -1.113 39.672 40.800 -0.024 0.000 0.959 62 D HN -0.153 8.093 8.370 -0.078 0.078 0.452 63 S N 0.069 115.757 115.700 -0.019 0.000 2.370 63 S HA -0.263 4.203 4.470 -0.005 0.000 0.226 63 S C 2.257 176.856 174.600 -0.001 0.000 1.033 63 S CA 3.355 61.547 58.200 -0.015 0.000 1.011 63 S CB -0.281 62.897 63.200 -0.036 0.000 0.852 63 S HN -0.368 7.849 8.310 -0.036 0.071 0.457 64 I N 0.593 121.167 120.570 0.008 0.000 2.264 64 I HA -0.468 3.725 4.170 0.039 0.000 0.248 64 I C 1.838 177.981 176.117 0.044 0.000 1.111 64 I CA 3.817 65.143 61.300 0.042 0.000 1.382 64 I CB -0.080 37.978 38.000 0.096 0.000 1.060 64 I HN 0.408 8.414 8.210 -0.004 0.202 0.418 65 I N 0.014 120.600 120.570 0.027 0.000 2.353 65 I HA -0.439 3.744 4.170 0.022 0.000 0.248 65 I C 1.709 177.854 176.117 0.047 0.000 1.119 65 I CA 1.401 62.718 61.300 0.028 0.000 1.417 65 I CB -0.683 37.326 38.000 0.016 0.000 1.078 65 I HN 0.185 8.292 8.210 0.015 0.111 0.421 66 E N 0.929 121.148 120.200 0.033 0.000 2.110 66 E HA -0.441 3.934 4.350 0.041 0.000 0.193 66 E C 2.306 178.903 176.600 -0.005 0.000 0.988 66 E CA 3.183 59.597 56.400 0.024 0.000 0.804 66 E CB -0.222 29.487 29.700 0.015 0.000 0.745 66 E HN 0.188 8.369 8.360 0.024 0.193 0.458 67 K N -4.611 115.788 120.400 -0.002 0.000 2.211 67 K HA -0.291 3.994 4.320 -0.057 0.000 0.204 67 K C 1.436 177.996 176.600 -0.067 0.000 1.047 67 K CA 2.449 58.715 56.287 -0.034 0.000 0.935 67 K CB -0.010 32.480 32.500 -0.016 0.000 0.728 67 K HN -0.488 7.768 8.250 0.011 0.000 0.452 68 H N -1.990 117.025 119.070 -0.092 0.000 2.654 68 H HA 0.019 4.491 4.556 -0.139 0.000 0.264 68 H C 1.438 176.639 175.328 -0.212 0.000 0.954 68 H CA 0.386 56.357 56.048 -0.129 0.000 1.199 68 H CB 1.268 30.979 29.762 -0.086 0.000 1.446 68 H HN -0.685 7.516 8.280 0.095 0.136 0.516 69 L N -1.237 119.969 121.223 -0.028 0.000 2.651 69 L HA -0.215 4.126 4.340 0.001 0.000 0.236 69 L C -0.408 176.088 176.870 -0.623 0.000 1.173 69 L CA 1.215 55.987 54.840 -0.113 0.000 0.843 69 L CB -0.474 41.629 42.059 0.074 0.000 0.964 69 L HN -0.410 7.715 8.230 0.017 0.115 0.454 70 K N -6.464 113.605 120.400 -0.553 0.000 3.104 70 K HA -0.448 3.600 4.320 -0.452 0.000 0.285 70 K C -0.412 175.856 176.600 -0.553 0.000 1.136 70 K CA 1.056 56.948 56.287 -0.658 0.000 0.842 70 K CB -1.783 30.116 32.500 -1.001 0.000 1.217 70 K HN 0.268 8.156 8.250 -0.365 0.143 0.467 71 G N -4.907 103.686 108.800 -0.345 0.000 2.391 71 G HA2 -0.258 3.663 3.960 -0.065 0.000 0.204 71 G HA3 -0.258 3.651 3.960 -0.086 0.000 0.204 71 G C 0.049 174.990 174.900 0.069 0.000 1.012 71 G CA -0.553 44.478 45.100 -0.114 0.000 0.651 71 G HN -0.458 7.593 8.290 -0.291 0.065 0.494 72 W N 0.015 121.339 121.300 0.040 0.000 1.959 72 W HA -0.134 4.540 4.660 0.024 0.000 0.352 72 W C -0.236 176.307 176.519 0.040 0.000 1.348 72 W CA -0.878 56.493 57.345 0.042 0.000 1.411 72 W CB 0.024 29.529 29.460 0.076 0.000 1.318 72 W HN -0.011 7.675 8.180 -0.580 0.146 0.669 73 S N -1.076 114.799 115.700 0.292 0.000 2.473 73 S HA 0.188 4.744 4.470 0.143 0.000 0.307 73 S C 1.178 175.872 174.600 0.157 0.000 1.094 73 S CA -2.205 56.090 58.200 0.160 0.000 1.070 73 S CB 1.802 65.050 63.200 0.080 0.000 1.019 73 S HN -0.082 8.403 8.310 0.292 0.000 0.480 74 I N 6.015 126.670 120.570 0.141 0.000 2.423 74 I HA -0.299 4.021 4.170 0.249 0.000 0.254 74 I C -0.312 175.853 176.117 0.080 0.000 1.151 74 I CA 2.190 63.581 61.300 0.152 0.000 1.421 74 I CB 0.135 38.198 38.000 0.105 0.000 1.079 74 I HN 0.730 9.010 8.210 0.117 0.000 0.431 75 D N -1.904 118.504 120.400 0.013 0.000 2.263 75 D HA -0.264 4.315 4.640 -0.102 0.000 0.208 75 D C 0.830 177.053 176.300 -0.130 0.000 0.971 75 D CA 1.676 55.626 54.000 -0.083 0.000 0.867 75 D CB -0.084 40.652 40.800 -0.107 0.000 0.929 75 D HN -0.597 7.751 8.370 0.030 0.040 0.492 76 R N -1.224 119.215 120.500 -0.102 0.000 3.649 76 R HA -0.484 3.739 4.340 -0.196 0.000 0.501 76 R C -0.575 175.588 176.300 -0.228 0.000 0.270 76 R CA 2.687 58.656 56.100 -0.217 0.000 1.034 76 R CB -0.923 29.120 30.300 -0.428 0.000 0.713 76 R HN 0.124 8.196 8.270 -0.024 0.183 0.438 77 L N -3.888 117.186 121.223 -0.249 0.000 2.681 77 L HA 0.110 4.338 4.340 -0.187 0.000 0.163 77 L C -0.240 176.535 176.870 -0.159 0.000 1.188 77 L CA -0.168 54.554 54.840 -0.197 0.000 0.944 77 L CB 1.330 43.278 42.059 -0.185 0.000 1.835 77 L HN 0.166 8.227 8.230 -0.281 0.000 0.510 78 G N -2.108 106.624 108.800 -0.113 0.000 2.305 78 G HA2 -0.071 3.913 3.960 0.039 0.000 0.243 78 G HA3 -0.071 3.900 3.960 0.018 0.000 0.243 78 G C 0.201 175.121 174.900 0.033 0.000 1.288 78 G CA 0.111 45.210 45.100 -0.002 0.000 0.901 78 G HN -0.472 7.724 8.290 -0.157 0.000 0.516 79 Y N 4.191 124.542 120.300 0.085 0.000 2.153 79 Y HA -0.316 4.247 4.550 0.023 0.000 0.289 79 Y C 1.518 177.501 175.900 0.140 0.000 1.127 79 Y CA 3.320 61.470 58.100 0.083 0.000 1.131 79 Y CB 0.497 39.027 38.460 0.117 0.000 0.995 79 Y HN 0.339 8.794 8.280 0.292 0.000 0.505 80 V N -1.029 119.198 119.914 0.522 0.000 2.282 80 V HA -0.503 4.232 4.120 0.804 -0.133 0.249 80 V C 1.636 177.895 176.094 0.276 0.000 1.057 80 V CA 4.370 66.969 62.300 0.497 0.000 1.032 80 V CB -0.679 31.314 31.823 0.283 0.000 0.645 80 V HN -0.015 8.486 8.190 0.518 0.000 0.447 81 E N -1.217 119.095 120.200 0.187 0.000 2.065 81 E HA -0.357 4.070 4.350 0.129 0.000 0.201 81 E C 2.305 178.998 176.600 0.154 0.000 1.016 81 E CA 3.402 59.895 56.400 0.156 0.000 0.818 81 E CB -1.366 28.439 29.700 0.175 0.000 0.749 81 E HN 0.463 8.933 8.360 0.182 0.000 0.453 82 R N 0.010 120.593 120.500 0.137 0.000 2.094 82 R HA -0.391 4.010 4.340 0.101 0.000 0.239 82 R C 2.079 178.440 176.300 0.102 0.000 1.137 82 R CA 3.449 59.611 56.100 0.103 0.000 0.943 82 R CB -0.264 30.071 30.300 0.058 0.000 0.850 82 R HN -0.530 7.817 8.270 0.128 0.000 0.433 83 N N -0.763 118.023 118.700 0.142 0.000 2.135 83 N HA -0.265 4.513 4.740 0.063 0.000 0.186 83 N C 2.127 177.725 175.510 0.147 0.000 1.027 83 N CA 2.720 55.848 53.050 0.130 0.000 0.849 83 N CB -0.141 38.450 38.487 0.174 0.000 1.002 83 N HN -0.728 7.762 8.380 0.184 0.000 0.425 84 A N 0.862 123.803 122.820 0.201 0.000 1.940 84 A HA -0.274 4.175 4.320 0.216 0.000 0.219 84 A C 2.009 179.637 177.584 0.074 0.000 1.176 84 A CA 2.807 54.936 52.037 0.153 0.000 0.631 84 A CB -0.482 18.563 19.000 0.075 0.000 0.814 84 A HN 0.669 8.840 8.150 0.234 0.120 0.446 85 L N -2.293 118.964 121.223 0.056 0.000 2.013 85 L HA -0.368 3.959 4.340 -0.022 0.000 0.212 85 L C 2.088 178.933 176.870 -0.041 0.000 1.073 85 L CA 4.115 58.955 54.840 0.001 0.000 0.753 85 L CB -0.465 41.607 42.059 0.022 0.000 0.890 85 L HN 0.690 8.847 8.230 0.085 0.125 0.432 86 R N -2.412 118.060 120.500 -0.046 0.000 2.091 86 R HA -0.373 3.878 4.340 -0.149 0.000 0.238 86 R C 2.559 178.786 176.300 -0.122 0.000 1.136 86 R CA 3.348 59.378 56.100 -0.117 0.000 0.959 86 R CB -0.649 29.564 30.300 -0.145 0.000 0.856 86 R HN -0.656 7.605 8.270 -0.015 0.000 0.437 87 L N -1.566 119.632 121.223 -0.042 0.000 2.131 87 L HA -0.206 4.104 4.340 -0.050 0.000 0.210 87 L C 1.485 178.366 176.870 0.019 0.000 1.092 87 L CA 3.246 58.081 54.840 -0.008 0.000 0.759 87 L CB -0.760 41.342 42.059 0.072 0.000 0.903 87 L HN -0.887 7.265 8.230 -0.002 0.077 0.435 88 G N -1.703 107.116 108.800 0.032 0.000 2.404 88 G HA2 -0.342 3.829 3.960 0.206 0.000 0.215 88 G HA3 -0.342 3.654 3.960 0.060 0.000 0.215 88 G C 0.964 175.925 174.900 0.101 0.000 1.174 88 G CA 1.934 47.098 45.100 0.108 0.000 0.780 88 G HN -0.341 7.848 8.290 0.012 0.108 0.537 89 V N 1.712 121.597 119.914 -0.048 0.000 2.515 89 V HA -0.446 3.693 4.120 0.031 0.000 0.250 89 V C 0.629 176.673 176.094 -0.083 0.000 1.058 89 V CA 2.342 64.616 62.300 -0.044 0.000 1.064 89 V CB 0.159 31.914 31.823 -0.112 0.000 0.675 89 V HN -0.616 7.520 8.190 -0.090 0.000 0.461 90 A N -2.214 120.459 122.820 -0.246 0.000 1.940 90 A HA -0.375 3.405 4.320 -0.900 0.000 0.221 90 A C 1.720 179.337 177.584 0.055 0.000 1.190 90 A CA 2.991 54.828 52.037 -0.333 0.000 0.647 90 A CB -0.752 18.137 19.000 -0.185 0.000 0.821 90 A HN -0.351 7.565 8.150 -0.196 0.116 0.457 91 E N -2.203 118.081 120.200 0.140 0.000 2.015 91 E HA -0.314 4.126 4.350 0.150 0.000 0.191 91 E C 2.375 179.128 176.600 0.256 0.000 0.991 91 E CA 2.395 58.908 56.400 0.188 0.000 0.802 91 E CB -0.168 29.627 29.700 0.159 0.000 0.759 91 E HN -0.851 7.577 8.360 0.125 0.007 0.447 92 L N -1.759 119.663 121.223 0.331 0.000 2.434 92 L HA -0.440 4.104 4.340 0.341 0.000 0.244 92 L C 1.955 178.875 176.870 0.084 0.000 1.169 92 L CA 3.224 58.229 54.840 0.276 0.000 0.804 92 L CB -0.319 41.899 42.059 0.264 0.000 1.020 92 L HN -0.712 7.759 8.230 0.401 0.000 0.414 93 I N -6.626 113.930 120.570 -0.023 0.000 4.124 93 I HA -0.029 4.203 4.170 -0.187 -0.173 0.311 93 I C 2.616 178.627 176.117 -0.177 0.000 1.259 93 I CA 1.717 62.849 61.300 -0.281 0.000 1.315 93 I CB 0.681 38.225 38.000 -0.760 0.000 1.223 93 I HN -0.425 7.891 8.210 0.178 0.000 0.441 94 F N 0.448 120.354 119.950 -0.073 0.000 2.154 94 F HA -0.340 4.173 4.527 -0.023 0.000 0.301 94 F C 1.177 176.966 175.800 -0.019 0.000 1.087 94 F CA 3.830 61.812 58.000 -0.030 0.000 1.274 94 F CB -0.730 38.262 39.000 -0.013 0.000 1.009 94 F HN -0.164 8.339 8.300 0.339 0.000 0.485 95 L N -6.481 114.861 121.223 0.198 0.000 2.667 95 L HA 0.051 4.443 4.340 0.087 0.000 0.232 95 L C 0.055 176.960 176.870 0.058 0.000 1.138 95 L CA -0.882 54.021 54.840 0.105 0.000 0.921 95 L CB -0.282 41.836 42.059 0.099 0.000 1.180 95 L HN -0.438 7.931 8.230 0.257 0.016 0.487 96 K N -2.631 117.790 120.400 0.035 0.000 5.156 96 K HA -0.408 3.937 4.320 -0.013 -0.033 0.459 96 K C -0.439 176.170 176.600 0.015 0.000 0.348 96 K CA 1.996 58.289 56.287 0.010 0.000 1.969 96 K CB -1.071 31.440 32.500 0.018 0.000 0.562 96 K HN 0.363 8.382 8.250 0.032 0.250 0.599 97 S N -2.666 113.054 115.700 0.032 0.000 6.851 97 S HA -0.160 4.439 4.470 0.054 -0.097 0.102 97 S C -1.509 173.089 174.600 -0.002 0.000 1.485 97 S CA -0.190 58.029 58.200 0.031 0.000 1.141 97 S CB 0.353 63.578 63.200 0.043 0.000 0.998 97 S HN -0.393 7.869 8.310 0.037 0.071 0.493 98 K N 1.647 122.039 120.400 -0.014 0.000 5.381 98 K HA -0.140 4.165 4.320 -0.025 0.000 0.853 98 K C -1.805 174.742 176.600 -0.088 0.000 1.661 98 K CA 0.468 56.734 56.287 -0.036 0.000 1.556 98 K CB 0.188 32.675 32.500 -0.023 0.000 2.466 98 K HN 0.165 8.416 8.250 0.002 0.000 0.269 99 E N 0.167 120.310 120.200 -0.094 0.000 2.332 99 E HA -0.243 4.031 4.350 -0.127 0.000 0.162 99 E C -1.292 175.140 176.600 -0.279 0.000 1.637 99 E CA 0.263 56.574 56.400 -0.147 0.000 0.654 99 E CB -1.670 27.954 29.700 -0.127 0.000 1.072 99 E HN 0.225 8.548 8.360 -0.062 0.000 0.336 100 P HA -0.119 3.838 4.420 -0.772 0.000 0.216 100 P C 1.023 177.587 177.300 -1.226 0.000 1.153 100 P CA 2.094 64.797 63.100 -0.661 0.000 0.844 100 P CB 0.204 31.821 31.700 -0.137 0.000 0.787 101 G N -1.238 107.276 108.800 -0.478 0.000 2.446 101 G HA2 -0.252 3.739 3.960 0.051 0.000 0.217 101 G HA3 -0.252 3.636 3.960 -0.121 0.000 0.217 101 G C 1.761 176.498 174.900 -0.270 0.000 1.168 101 G CA 1.930 46.894 45.100 -0.227 0.000 0.771 101 G HN 0.175 8.284 8.290 -0.301 0.000 0.551 102 R N 0.617 120.954 120.500 -0.271 0.000 2.115 102 R HA -0.074 4.197 4.340 -0.115 0.000 0.226 102 R C 2.445 178.601 176.300 -0.239 0.000 1.100 102 R CA 2.127 58.114 56.100 -0.188 0.000 0.980 102 R CB -0.465 29.752 30.300 -0.138 0.000 0.875 102 R HN -0.000 8.111 8.270 -0.265 0.000 0.445 103 V N 0.539 120.199 119.914 -0.423 0.000 2.287 103 V HA -0.454 3.545 4.120 -0.202 0.000 0.248 103 V C 2.060 178.006 176.094 -0.247 0.000 1.053 103 V CA 4.515 66.592 62.300 -0.372 0.000 1.027 103 V CB -0.207 31.321 31.823 -0.491 0.000 0.646 103 V HN -0.130 7.671 8.190 -0.521 0.076 0.447 104 F N -2.084 117.857 119.950 -0.015 0.000 2.113 104 F HA -0.300 4.221 4.527 -0.009 0.000 0.297 104 F C 2.452 178.242 175.800 -0.017 0.000 1.103 104 F CA 2.514 60.503 58.000 -0.017 0.000 1.248 104 F CB -1.538 37.442 39.000 -0.033 0.000 0.999 104 F HN -0.505 7.034 8.300 -1.268 0.000 0.475 105 I N 0.729 121.376 120.570 0.128 0.000 2.113 105 I HA -0.645 3.576 4.170 0.084 0.000 0.242 105 I C 1.657 177.800 176.117 0.044 0.000 1.064 105 I CA 4.531 65.872 61.300 0.068 0.000 1.320 105 I CB -0.954 37.059 38.000 0.022 0.000 1.028 105 I HN -0.637 7.622 8.210 0.082 0.000 0.406 106 D N -0.655 119.755 120.400 0.017 0.000 2.104 106 D HA -0.305 4.344 4.640 0.015 0.000 0.194 106 D C 2.691 179.016 176.300 0.041 0.000 0.994 106 D CA 3.805 57.816 54.000 0.017 0.000 0.830 106 D CB -0.054 40.745 40.800 -0.002 0.000 0.959 106 D HN -0.456 7.908 8.370 -0.010 0.000 0.452 107 I N -1.367 119.240 120.570 0.061 0.000 2.208 107 I HA -0.470 3.745 4.170 0.075 0.000 0.245 107 I C 1.776 177.924 176.117 0.053 0.000 1.097 107 I CA 2.979 64.326 61.300 0.077 0.000 1.363 107 I CB -0.675 37.396 38.000 0.118 0.000 1.051 107 I HN -0.685 7.502 8.210 0.061 0.060 0.413 108 V N 0.222 120.175 119.914 0.064 0.000 2.427 108 V HA -0.477 3.656 4.120 0.023 0.000 0.248 108 V C 1.938 178.047 176.094 0.025 0.000 1.051 108 V CA 3.579 65.903 62.300 0.041 0.000 1.048 108 V CB -0.721 31.137 31.823 0.058 0.000 0.666 108 V HN 0.790 8.819 8.190 0.092 0.215 0.456 109 D N 0.232 120.650 120.400 0.031 0.000 2.149 109 D HA -0.260 4.394 4.640 0.023 0.000 0.198 109 D C 2.361 178.677 176.300 0.026 0.000 0.990 109 D CA 3.256 57.272 54.000 0.025 0.000 0.839 109 D CB 0.114 40.928 40.800 0.024 0.000 0.948 109 D HN 0.593 8.752 8.370 0.038 0.233 0.460 110 L N -1.623 119.617 121.223 0.029 0.000 2.079 110 L HA -0.219 4.168 4.340 0.078 0.000 0.210 110 L C 1.422 178.294 176.870 0.003 0.000 1.081 110 L CA 3.448 58.313 54.840 0.042 0.000 0.752 110 L CB -0.555 41.533 42.059 0.048 0.000 0.896 110 L HN -0.137 7.997 8.230 0.031 0.115 0.433 111 V N -0.132 119.747 119.914 -0.059 0.000 2.358 111 V HA -0.514 3.475 4.120 -0.218 0.000 0.246 111 V C 1.673 177.760 176.094 -0.013 0.000 1.047 111 V CA 4.040 66.281 62.300 -0.099 0.000 1.035 111 V CB -0.195 31.580 31.823 -0.080 0.000 0.658 111 V HN -0.591 7.434 8.190 -0.038 0.143 0.452 112 K N -1.836 118.568 120.400 0.006 0.000 2.113 112 K HA -0.373 4.037 4.320 0.013 -0.082 0.208 112 K C 1.411 178.016 176.600 0.008 0.000 1.047 112 K CA 2.844 59.138 56.287 0.012 0.000 0.928 112 K CB -0.411 32.097 32.500 0.013 0.000 0.716 112 K HN -0.649 7.513 8.250 0.006 0.092 0.446 113 K N -3.588 116.823 120.400 0.019 0.000 2.031 113 K HA -0.186 4.114 4.320 -0.034 0.000 0.205 113 K C 1.699 178.258 176.600 -0.068 0.000 1.049 113 K CA 2.040 58.320 56.287 -0.012 0.000 0.939 113 K CB 0.276 32.791 32.500 0.026 0.000 0.717 113 K HN -0.857 7.308 8.250 0.034 0.106 0.438 114 Y N -2.915 117.338 120.300 -0.078 0.000 2.159 114 Y HA -0.171 4.357 4.550 -0.037 0.000 0.285 114 Y C 0.268 176.122 175.900 -0.075 0.000 1.106 114 Y CA 1.927 59.975 58.100 -0.087 0.000 1.095 114 Y CB 0.778 39.120 38.460 -0.196 0.000 1.015 114 Y HN -0.644 7.666 8.280 0.170 0.072 0.491 115 A N -2.409 120.462 122.820 0.084 0.000 2.252 115 A HA 0.137 4.502 4.320 0.076 0.000 0.305 115 A C -1.745 175.858 177.584 0.033 0.000 1.097 115 A CA -1.281 50.789 52.037 0.055 0.000 0.849 115 A CB 1.663 20.689 19.000 0.043 0.000 1.142 115 A HN -0.199 7.899 8.150 0.047 0.080 0.499 116 D N -1.123 119.299 120.400 0.035 0.000 2.548 116 D HA -0.253 4.396 4.640 0.015 0.000 0.231 116 D C 1.205 177.519 176.300 0.024 0.000 1.142 116 D CA 1.381 55.395 54.000 0.023 0.000 0.866 116 D CB 1.467 42.280 40.800 0.022 0.000 1.190 116 D HN 0.254 8.653 8.370 0.048 0.000 0.469 117 E N 5.840 126.050 120.200 0.017 0.000 2.110 117 E HA -0.401 3.961 4.350 0.020 0.000 0.193 117 E C 1.630 178.248 176.600 0.030 0.000 0.988 117 E CA 2.538 58.950 56.400 0.020 0.000 0.804 117 E CB -0.293 29.415 29.700 0.013 0.000 0.745 117 E HN 0.436 8.803 8.360 0.011 0.000 0.458 118 K N -0.637 119.779 120.400 0.026 0.000 2.152 118 K HA -0.306 4.034 4.320 0.034 0.000 0.206 118 K C 1.901 178.536 176.600 0.058 0.000 1.048 118 K CA 2.691 58.998 56.287 0.033 0.000 0.933 118 K CB -0.005 32.504 32.500 0.016 0.000 0.721 118 K HN 0.485 9.172 8.250 0.019 -0.426 0.447 119 A N -2.351 120.504 122.820 0.057 0.000 1.969 119 A HA -0.103 4.280 4.320 0.105 0.000 0.218 119 A C 1.968 179.633 177.584 0.135 0.000 1.169 119 A CA 2.741 54.835 52.037 0.096 0.000 0.635 119 A CB -1.007 18.035 19.000 0.071 0.000 0.810 119 A HN -0.565 7.489 8.150 0.041 0.120 0.445 120 G N -2.563 106.286 108.800 0.082 0.000 2.442 120 G HA2 -0.364 3.633 3.960 0.060 0.000 0.219 120 G HA3 -0.364 3.623 3.960 0.045 0.000 0.219 120 G C 1.324 176.265 174.900 0.069 0.000 1.141 120 G CA 2.157 47.296 45.100 0.064 0.000 0.763 120 G HN -0.327 7.870 8.290 0.061 0.130 0.554 121 K N 2.113 122.562 120.400 0.081 0.000 2.026 121 K HA -0.318 4.029 4.320 0.045 0.000 0.208 121 K C 1.911 178.564 176.600 0.087 0.000 1.048 121 K CA 2.968 59.299 56.287 0.073 0.000 0.929 121 K CB -0.191 32.355 32.500 0.077 0.000 0.713 121 K HN -0.833 7.352 8.250 0.081 0.113 0.439 122 F N 0.447 120.399 119.950 0.003 0.000 2.206 122 F HA -0.275 4.261 4.527 0.014 0.000 0.298 122 F C 1.306 177.108 175.800 0.003 0.000 1.090 122 F CA 2.994 60.998 58.000 0.006 0.000 1.323 122 F CB 0.377 39.376 39.000 -0.003 0.000 1.028 122 F HN -0.823 7.564 8.300 0.269 0.075 0.492 123 V N -0.211 119.739 119.914 0.060 0.000 2.295 123 V HA -0.735 3.351 4.120 -0.056 0.000 0.246 123 V C 1.601 177.596 176.094 -0.165 0.000 1.049 123 V CA 4.781 67.057 62.300 -0.040 0.000 1.024 123 V CB -0.318 31.540 31.823 0.058 0.000 0.648 123 V HN 0.631 8.759 8.190 0.202 0.184 0.447 124 N N -1.228 117.412 118.700 -0.099 0.000 2.106 124 N HA -0.260 4.435 4.740 -0.076 0.000 0.188 124 N C 2.158 177.559 175.510 -0.183 0.000 1.029 124 N CA 3.146 56.142 53.050 -0.090 0.000 0.848 124 N CB -0.961 37.524 38.487 -0.003 0.000 1.007 124 N HN -0.098 8.258 8.380 -0.040 0.000 0.423 125 G N 0.008 108.691 108.800 -0.196 0.000 2.459 125 G HA2 -0.311 3.561 3.960 -0.147 0.000 0.217 125 G HA3 -0.311 3.537 3.960 -0.187 0.000 0.217 125 G C 1.579 176.276 174.900 -0.338 0.000 1.183 125 G CA 1.924 46.895 45.100 -0.216 0.000 0.776 125 G HN -0.369 7.827 8.290 -0.156 0.000 0.552 126 V N 2.516 122.099 119.914 -0.551 0.000 2.594 126 V HA -0.302 3.557 4.120 -0.435 0.000 0.253 126 V C 1.186 177.038 176.094 -0.404 0.000 1.069 126 V CA 2.471 64.438 62.300 -0.555 0.000 1.082 126 V CB -0.136 31.145 31.823 -0.904 0.000 0.680 126 V HN 0.054 7.712 8.190 -0.707 0.108 0.469 127 L N -0.476 120.497 121.223 -0.416 0.000 2.017 127 L HA -0.328 3.753 4.340 -0.432 0.000 0.208 127 L C 2.561 179.109 176.870 -0.537 0.000 1.073 127 L CA 3.099 57.627 54.840 -0.521 0.000 0.745 127 L CB -1.306 40.324 42.059 -0.715 0.000 0.894 127 L HN -0.429 7.430 8.230 -0.403 0.130 0.432 128 S N -0.924 114.519 115.700 -0.429 0.000 2.419 128 S HA -0.371 3.973 4.470 -0.210 0.000 0.233 128 S C 1.687 176.149 174.600 -0.230 0.000 1.016 128 S CA 3.557 61.606 58.200 -0.251 0.000 0.974 128 S CB -0.234 62.871 63.200 -0.157 0.000 0.786 128 S HN -0.347 7.733 8.310 -0.383 0.000 0.492 129 A N 1.567 124.138 122.820 -0.414 0.000 1.940 129 A HA -0.240 3.290 4.320 -1.317 0.000 0.219 129 A C 1.734 179.057 177.584 -0.435 0.000 1.176 129 A CA 2.904 54.447 52.037 -0.823 0.000 0.631 129 A CB -0.883 17.690 19.000 -0.710 0.000 0.814 129 A HN -0.562 7.204 8.150 -0.392 0.149 0.446 130 I N -1.690 118.768 120.570 -0.186 0.000 2.315 130 I HA -0.463 3.727 4.170 0.033 0.000 0.248 130 I C 1.456 177.618 176.117 0.075 0.000 1.117 130 I CA 3.361 64.650 61.300 -0.018 0.000 1.404 130 I CB -0.010 37.974 38.000 -0.025 0.000 1.071 130 I HN -0.628 7.332 8.210 -0.237 0.107 0.419 131 Y N 0.818 121.092 120.300 -0.043 0.000 2.081 131 Y HA -0.636 3.988 4.550 0.123 0.000 0.280 131 Y C 1.116 177.090 175.900 0.123 0.000 1.163 131 Y CA 4.207 62.348 58.100 0.068 0.000 1.135 131 Y CB -0.229 38.262 38.460 0.051 0.000 0.970 131 Y HN -0.805 7.432 8.280 0.078 0.089 0.498 132 K N -1.278 119.201 120.400 0.132 0.000 2.057 132 K HA -0.485 3.817 4.320 -0.030 0.000 0.207 132 K C 2.194 178.818 176.600 0.039 0.000 1.049 132 K CA 3.156 59.491 56.287 0.080 0.000 0.931 132 K CB -0.175 32.467 32.500 0.236 0.000 0.714 132 K HN -0.474 7.909 8.250 0.222 0.000 0.440 133 A N -0.674 122.235 122.820 0.149 0.000 1.972 133 A HA -0.164 4.193 4.320 0.062 0.000 0.219 133 A C 1.970 179.565 177.584 0.019 0.000 1.169 133 A CA 2.598 54.696 52.037 0.101 0.000 0.635 133 A CB -0.655 18.437 19.000 0.154 0.000 0.810 133 A HN -0.562 7.642 8.150 0.201 0.066 0.446 134 Y N 0.646 120.878 120.300 -0.112 0.000 2.114 134 Y HA -0.446 4.042 4.550 -0.104 0.000 0.284 134 Y C 1.452 177.246 175.900 -0.178 0.000 1.143 134 Y CA 3.014 61.026 58.100 -0.147 0.000 1.135 134 Y CB 0.145 38.499 38.460 -0.177 0.000 0.980 134 Y HN -0.032 8.202 8.280 0.114 0.114 0.499 135 I N -3.902 116.423 120.570 -0.408 0.000 2.315 135 I HA -0.459 3.363 4.170 -0.579 0.000 0.251 135 I C 0.856 176.772 176.117 -0.334 0.000 1.125 135 I CA 2.897 63.935 61.300 -0.436 0.000 1.392 135 I CB -0.177 37.641 38.000 -0.303 0.000 1.065 135 I HN -0.584 7.453 8.210 -0.289 0.000 0.424 136 T N -2.507 111.906 114.554 -0.235 0.000 2.978 136 T HA -0.135 4.121 4.350 -0.156 0.000 0.262 136 T C 1.443 176.032 174.700 -0.185 0.000 1.063 136 T CA 1.921 63.919 62.100 -0.169 0.000 1.140 136 T CB 0.077 68.880 68.868 -0.108 0.000 0.886 136 T HN -0.688 7.309 8.240 -0.198 0.124 0.470 137 S N 0.399 115.971 115.700 -0.214 0.000 2.603 137 S HA -0.077 4.316 4.470 -0.128 0.000 0.220 137 S C 1.079 175.520 174.600 -0.265 0.000 0.967 137 S CA 0.885 58.977 58.200 -0.179 0.000 0.920 137 S CB 0.176 63.321 63.200 -0.091 0.000 0.773 137 S HN -0.151 7.820 8.310 -0.224 0.205 0.529 138 S N 2.791 118.235 115.700 -0.428 0.000 2.506 138 S HA -0.275 3.805 4.470 -0.649 0.000 0.312 138 S C -0.286 174.180 174.600 -0.224 0.000 1.079 138 S CA 2.739 60.675 58.200 -0.440 0.000 1.755 138 S CB 0.131 63.108 63.200 -0.371 0.000 1.371 138 S HN -0.236 7.609 8.310 -0.456 0.192 0.430 139 K N -1.278 119.025 120.400 -0.162 0.000 2.622 139 K HA 0.093 4.358 4.320 -0.091 0.000 0.273 139 K C -1.428 175.122 176.600 -0.083 0.000 0.957 139 K CA 0.355 56.581 56.287 -0.101 0.000 0.861 139 K CB 1.012 33.464 32.500 -0.079 0.000 1.405 139 K HN 0.054 8.201 8.250 -0.171 0.000 0.406 140 E N 2.301 122.464 120.200 -0.063 0.000 2.453 140 E HA -0.027 4.290 4.350 -0.055 0.000 0.211 140 E C -1.129 175.448 176.600 -0.039 0.000 0.897 140 E CA 0.215 56.585 56.400 -0.051 0.000 1.063 140 E CB 0.240 29.911 29.700 -0.048 0.000 1.080 140 E HN 0.018 8.344 8.360 -0.057 0.000 0.512 141 E N 0.688 120.867 120.200 -0.036 0.000 3.179 141 E HA -0.248 4.087 4.350 -0.024 0.000 0.148 141 E C -1.319 175.267 176.600 -0.023 0.000 1.916 141 E CA 0.387 56.770 56.400 -0.027 0.000 0.709 141 E CB -0.724 28.961 29.700 -0.026 0.000 1.081 141 E HN -0.266 8.071 8.360 -0.039 0.000 0.351 142 K N 4.492 124.879 120.400 -0.021 0.000 2.258 142 K HA 0.045 4.353 4.320 -0.020 0.000 0.264 142 K C -1.502 175.089 176.600 -0.015 0.000 1.007 142 K CA -1.224 55.052 56.287 -0.018 0.000 0.941 142 K CB 0.215 32.705 32.500 -0.017 0.000 0.966 142 K HN -0.038 8.199 8.250 -0.021 0.000 0.480 143 P HA 0.120 4.533 4.420 -0.011 0.000 0.269 143 P C -0.050 177.245 177.300 -0.009 0.000 1.209 143 P CA -0.431 62.662 63.100 -0.011 0.000 0.776 143 P CB 0.934 32.627 31.700 -0.011 0.000 0.876 144 S N 0.686 116.381 115.700 -0.008 0.000 2.368 144 S HA -0.262 4.204 4.470 -0.007 0.000 0.226 144 S C 0.418 175.014 174.600 -0.006 0.000 1.044 144 S CA 2.480 60.676 58.200 -0.007 0.000 1.062 144 S CB 0.394 63.591 63.200 -0.006 0.000 0.931 144 S HN 0.129 8.434 8.310 -0.008 0.000 0.440 145 L N -4.483 116.736 121.223 -0.006 0.000 4.831 145 L HA -0.060 4.276 4.340 -0.006 0.000 0.493 145 L C -0.910 175.956 176.870 -0.006 0.000 0.843 145 L CA 0.506 55.342 54.840 -0.006 0.000 2.008 145 L CB 0.400 42.456 42.059 -0.005 0.000 2.083 145 L HN -0.413 7.813 8.230 -0.007 0.000 0.609 146 K N -1.690 118.707 120.400 -0.006 0.000 7.614 146 K HA -0.446 3.870 4.320 -0.006 0.000 0.367 146 K C 0.455 177.052 176.600 -0.005 0.000 0.578 146 K CA 1.676 57.960 56.287 -0.006 0.000 1.269 146 K CB -1.536 30.960 32.500 -0.007 0.000 0.795 146 K HN -0.194 8.052 8.250 -0.006 0.000 0.991 147 S N -0.031 115.666 115.700 -0.005 0.000 3.119 147 S HA -0.224 4.243 4.470 -0.005 0.000 0.298 147 S C -0.218 174.380 174.600 -0.004 0.000 1.294 147 S CA 1.382 59.580 58.200 -0.005 0.000 1.091 147 S CB -0.336 62.862 63.200 -0.004 0.000 1.271 147 S HN -0.056 8.251 8.310 -0.006 0.000 0.693 148 E N 0.000 120.197 120.200 -0.005 0.000 2.725 148 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 148 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 148 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 148 E HN 0.000 8.257 8.360 -0.005 0.100 0.440