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 2jt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL DATA SEQUENCE FRMFDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEXLEFMKGV E 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 4.465 4.480 -0.024 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N -0.171 120.209 120.400 -0.034 0.000 10.944 2 D HA -0.114 4.500 4.640 -0.044 0.000 0.358 2 D C -1.388 174.866 176.300 -0.078 0.000 3.120 2 D CA 0.334 54.306 54.000 -0.048 0.000 2.629 2 D CB 0.118 40.896 40.800 -0.037 0.000 1.169 2 D HN 0.085 8.438 8.370 -0.029 0.000 0.937 3 D N -0.807 119.522 120.400 -0.119 0.000 2.146 3 D HA -0.051 4.511 4.640 -0.130 0.000 0.209 3 D C 0.750 176.911 176.300 -0.232 0.000 0.973 3 D CA 1.435 55.330 54.000 -0.175 0.000 0.860 3 D CB 0.631 41.297 40.800 -0.224 0.000 1.015 3 D HN 0.024 8.325 8.370 -0.114 0.000 0.465 4 I N -6.463 113.905 120.570 -0.336 0.000 5.313 4 I HA 0.042 4.116 4.170 -0.160 0.000 0.336 4 I C -1.445 174.587 176.117 -0.142 0.000 1.148 4 I CA 1.298 62.409 61.300 -0.314 0.000 1.552 4 I CB 0.326 38.032 38.000 -0.490 0.000 1.816 4 I HN -0.590 7.410 8.210 -0.350 0.000 0.605 5 Y N -0.309 119.975 120.300 -0.026 0.000 2.479 5 Y HA 0.108 4.639 4.550 -0.032 0.000 0.283 5 Y C 1.247 177.132 175.900 -0.024 0.000 1.109 5 Y CA -0.425 57.658 58.100 -0.029 0.000 1.239 5 Y CB -1.087 37.352 38.460 -0.034 0.000 1.108 5 Y HN -0.266 7.639 8.280 -0.626 0.000 0.548 6 K N 0.140 120.580 120.400 0.065 0.000 2.439 6 K HA -0.152 4.201 4.320 0.054 0.000 0.197 6 K C 0.934 177.544 176.600 0.016 0.000 1.041 6 K CA 1.373 57.681 56.287 0.034 0.000 0.970 6 K CB -1.292 31.209 32.500 0.001 0.000 0.773 6 K HN 0.196 8.435 8.250 -0.018 0.000 0.479 7 A N -3.799 119.027 122.820 0.009 0.000 1.887 7 A HA 0.075 4.587 4.320 -0.002 -0.194 0.212 7 A C 1.334 178.927 177.584 0.015 0.000 1.198 7 A CA 1.751 53.789 52.037 0.003 0.000 0.628 7 A CB -0.173 18.819 19.000 -0.012 0.000 0.847 7 A HN -0.303 7.787 8.150 0.007 0.064 0.449 8 A N -0.419 122.420 122.820 0.031 0.000 1.933 8 A HA -0.243 4.087 4.320 0.016 0.000 0.218 8 A C 1.987 179.583 177.584 0.020 0.000 1.175 8 A CA 2.595 54.648 52.037 0.027 0.000 0.628 8 A CB -0.774 18.250 19.000 0.040 0.000 0.814 8 A HN -0.316 7.862 8.150 0.047 0.000 0.444 9 V N -2.068 117.863 119.914 0.028 0.000 2.453 9 V HA -0.507 3.620 4.120 0.012 0.000 0.252 9 V C 1.995 178.096 176.094 0.011 0.000 1.068 9 V CA 3.548 65.860 62.300 0.019 0.000 1.070 9 V CB -0.327 31.513 31.823 0.028 0.000 0.664 9 V HN -0.388 7.817 8.190 0.045 0.012 0.461 10 E N -0.373 119.833 120.200 0.011 0.000 2.085 10 E HA -0.250 4.104 4.350 0.006 0.000 0.194 10 E C 0.823 177.425 176.600 0.004 0.000 0.994 10 E CA 2.357 58.761 56.400 0.006 0.000 0.801 10 E CB 0.251 29.954 29.700 0.004 0.000 0.743 10 E HN -0.539 7.692 8.360 0.013 0.137 0.453 11 Q N -4.743 115.059 119.800 0.003 0.000 2.198 11 Q HA 0.040 4.381 4.340 0.000 0.000 0.209 11 Q C -0.868 175.131 176.000 -0.002 0.000 0.848 11 Q CA -0.652 55.151 55.803 0.000 0.000 0.974 11 Q CB 0.937 29.675 28.738 -0.000 0.000 1.115 11 Q HN -0.255 7.907 8.270 0.005 0.112 0.494 12 L N -0.198 121.023 121.223 -0.002 0.000 2.362 12 L HA 0.249 4.582 4.340 -0.012 0.000 0.271 12 L C -1.202 175.663 176.870 -0.009 0.000 1.002 12 L CA -0.515 54.319 54.840 -0.009 0.000 0.818 12 L CB 2.234 44.285 42.059 -0.013 0.000 1.298 12 L HN -0.817 7.196 8.230 0.001 0.218 0.420 13 T N 2.997 117.543 114.554 -0.014 0.000 2.806 13 T HA 0.133 4.481 4.350 -0.003 0.000 0.290 13 T C 0.883 175.574 174.700 -0.014 0.000 0.966 13 T CA -1.363 60.731 62.100 -0.010 0.000 1.060 13 T CB 0.833 69.696 68.868 -0.008 0.000 0.927 13 T HN 0.157 8.386 8.240 -0.018 0.000 0.485 14 E N 7.918 128.117 120.200 -0.001 0.000 2.338 14 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 14 E C 1.316 177.922 176.600 0.010 0.000 1.007 14 E CA 2.570 58.975 56.400 0.009 0.000 0.849 14 E CB -0.316 29.401 29.700 0.029 0.000 0.774 14 E HN 0.689 9.052 8.360 0.005 0.000 0.506 15 E N -1.027 119.175 120.200 0.004 0.000 2.219 15 E HA -0.342 4.015 4.350 0.013 0.000 0.198 15 E C 2.200 178.802 176.600 0.004 0.000 0.998 15 E CA 2.672 59.075 56.400 0.006 0.000 0.818 15 E CB -0.800 28.902 29.700 0.003 0.000 0.741 15 E HN -0.482 7.828 8.360 0.002 0.050 0.477 16 Q N -1.358 118.427 119.800 -0.025 0.000 2.181 16 Q HA -0.325 3.998 4.340 -0.029 0.000 0.205 16 Q C 1.654 177.622 176.000 -0.054 0.000 0.980 16 Q CA 2.706 58.472 55.803 -0.062 0.000 0.862 16 Q CB -0.625 28.034 28.738 -0.133 0.000 0.905 16 Q HN -0.471 7.742 8.270 -0.030 0.039 0.429 17 K N -1.177 119.217 120.400 -0.011 0.000 2.113 17 K HA -0.368 4.050 4.320 0.162 0.000 0.208 17 K C 0.551 177.329 176.600 0.297 0.000 1.047 17 K CA 2.946 59.344 56.287 0.185 0.000 0.928 17 K CB -0.414 32.205 32.500 0.198 0.000 0.716 17 K HN -0.066 8.034 8.250 -0.012 0.142 0.446 18 N N -3.548 115.222 118.700 0.117 0.000 2.416 18 N HA -0.090 4.659 4.740 0.013 0.000 0.177 18 N C 2.737 178.306 175.510 0.098 0.000 1.036 18 N CA 2.079 55.165 53.050 0.060 0.000 0.901 18 N CB 0.443 38.936 38.487 0.010 0.000 0.976 18 N HN -0.531 7.778 8.380 0.071 0.114 0.444 19 E N 1.482 121.761 120.200 0.132 0.000 2.028 19 E HA -0.241 4.151 4.350 0.069 0.000 0.191 19 E C 1.801 178.516 176.600 0.192 0.000 0.988 19 E CA 2.864 59.333 56.400 0.116 0.000 0.799 19 E CB -0.035 29.706 29.700 0.069 0.000 0.755 19 E HN -0.575 7.690 8.360 0.117 0.165 0.447 20 F N -3.989 115.927 119.950 -0.056 0.000 2.693 20 F HA 0.323 4.812 4.527 -0.064 0.000 0.303 20 F C -0.125 175.630 175.800 -0.075 0.000 1.143 20 F CA -2.813 55.141 58.000 -0.077 0.000 1.389 20 F CB -1.080 37.854 39.000 -0.109 0.000 1.060 20 F HN -0.293 8.355 8.300 0.581 0.000 0.535 21 K N 0.649 121.000 120.400 -0.081 0.000 2.243 21 K HA -0.278 3.717 4.320 -0.543 0.000 0.201 21 K C 0.799 177.329 176.600 -0.117 0.000 1.051 21 K CA 1.987 58.126 56.287 -0.247 0.000 0.970 21 K CB 0.002 32.420 32.500 -0.137 0.000 0.755 21 K HN -0.651 7.448 8.250 0.124 0.224 0.465 22 A N -0.839 121.944 122.820 -0.061 0.000 1.841 22 A HA -0.224 4.075 4.320 -0.035 0.000 0.214 22 A C 1.521 179.074 177.584 -0.050 0.000 1.195 22 A CA 3.164 55.177 52.037 -0.040 0.000 0.611 22 A CB -0.937 18.050 19.000 -0.023 0.000 0.835 22 A HN -0.572 7.533 8.150 -0.033 0.025 0.443 23 A N -2.984 119.792 122.820 -0.074 0.000 2.019 23 A HA -0.247 4.012 4.320 -0.101 0.000 0.219 23 A C 1.962 179.467 177.584 -0.133 0.000 1.164 23 A CA 2.454 54.419 52.037 -0.120 0.000 0.644 23 A CB -0.700 18.203 19.000 -0.161 0.000 0.805 23 A HN 0.150 8.262 8.150 -0.063 0.000 0.449 24 F N -0.975 118.792 119.950 -0.305 0.000 2.149 24 F HA -0.373 4.010 4.527 -0.239 0.000 0.294 24 F C 1.267 176.993 175.800 -0.124 0.000 1.095 24 F CA 3.772 61.598 58.000 -0.290 0.000 1.276 24 F CB 0.351 39.030 39.000 -0.535 0.000 1.023 24 F HN -0.713 7.409 8.300 -0.080 0.130 0.480 25 D N -1.333 119.074 120.400 0.012 0.000 2.178 25 D HA -0.385 4.242 4.640 -0.021 0.000 0.201 25 D C 1.867 178.137 176.300 -0.049 0.000 0.980 25 D CA 4.220 58.207 54.000 -0.022 0.000 0.842 25 D CB -0.052 40.743 40.800 -0.008 0.000 0.948 25 D HN -0.071 8.322 8.370 0.037 0.000 0.472 26 I N -2.390 118.165 120.570 -0.025 0.000 2.617 26 I HA -0.301 3.867 4.170 -0.003 0.000 0.256 26 I C 1.920 178.085 176.117 0.081 0.000 1.167 26 I CA 2.658 63.967 61.300 0.015 0.000 1.469 26 I CB 0.258 38.273 38.000 0.025 0.000 1.098 26 I HN -0.609 7.558 8.210 -0.029 0.026 0.436 27 F N 0.070 119.888 119.950 -0.220 0.000 2.473 27 F HA -0.048 4.376 4.527 -0.171 0.000 0.294 27 F C 0.879 176.502 175.800 -0.294 0.000 1.103 27 F CA 1.407 59.256 58.000 -0.251 0.000 1.442 27 F CB 1.018 39.832 39.000 -0.310 0.000 1.097 27 F HN -0.781 7.392 8.300 0.041 0.151 0.547 28 V N -5.164 114.608 119.914 -0.237 0.000 3.252 28 V HA 0.079 4.039 4.120 -0.267 0.000 0.350 28 V C -0.510 175.496 176.094 -0.147 0.000 1.329 28 V CA -1.913 60.231 62.300 -0.261 0.000 1.258 28 V CB -1.591 30.023 31.823 -0.349 0.000 1.208 28 V HN -0.123 7.925 8.190 -0.238 0.000 0.462 29 L N -0.792 120.361 121.223 -0.118 0.000 2.081 29 L HA -0.224 4.079 4.340 -0.062 0.000 0.212 29 L C 1.152 177.977 176.870 -0.076 0.000 1.080 29 L CA 2.102 56.895 54.840 -0.078 0.000 0.754 29 L CB -0.229 41.791 42.059 -0.064 0.000 0.893 29 L HN -0.850 7.206 8.230 -0.122 0.101 0.433 30 G N -4.290 104.451 108.800 -0.098 0.000 2.719 30 G HA2 0.028 3.950 3.960 -0.062 0.000 0.211 30 G HA3 0.028 3.934 3.960 -0.089 0.000 0.211 30 G C -1.145 173.710 174.900 -0.074 0.000 1.140 30 G CA -0.681 44.370 45.100 -0.081 0.000 0.790 30 G HN -0.134 8.065 8.290 -0.129 0.014 0.529 31 A N 0.872 123.636 122.820 -0.093 0.000 2.409 31 A HA 0.009 4.294 4.320 -0.057 0.000 0.267 31 A C -0.049 177.511 177.584 -0.040 0.000 1.127 31 A CA -0.041 51.953 52.037 -0.072 0.000 0.795 31 A CB 0.256 19.196 19.000 -0.100 0.000 1.061 31 A HN -0.522 7.450 8.150 -0.123 0.104 0.502 32 E N 2.375 122.566 120.200 -0.016 0.000 2.190 32 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 32 E C 0.034 176.651 176.600 0.027 0.000 0.978 32 E CA 1.138 57.540 56.400 0.003 0.000 0.839 32 E CB 0.201 29.903 29.700 0.003 0.000 0.787 32 E HN 0.412 8.761 8.360 -0.017 0.000 0.473 33 D N -0.768 119.652 120.400 0.033 0.000 2.427 33 D HA 0.131 4.814 4.640 0.071 0.000 0.224 33 D C -0.834 175.524 176.300 0.096 0.000 1.157 33 D CA -0.265 53.772 54.000 0.062 0.000 0.828 33 D CB -0.131 40.700 40.800 0.052 0.000 0.974 33 D HN -0.131 8.250 8.370 0.018 0.000 0.498 34 G N 0.198 109.048 108.800 0.085 0.000 2.198 34 G HA2 -0.329 3.643 3.960 0.020 0.000 0.260 34 G HA3 -0.329 3.806 3.960 0.292 0.000 0.260 34 G C -0.693 174.253 174.900 0.078 0.000 1.025 34 G CA 0.577 45.752 45.100 0.124 0.000 0.769 34 G HN -0.330 7.899 8.290 0.046 0.089 0.507 35 S N -0.529 115.183 115.700 0.021 0.000 2.405 35 S HA -0.019 4.490 4.470 0.065 0.000 0.291 35 S C -0.612 173.959 174.600 -0.048 0.000 1.137 35 S CA -0.392 57.817 58.200 0.016 0.000 1.061 35 S CB 0.154 63.361 63.200 0.010 0.000 1.001 35 S HN -0.387 7.897 8.310 0.009 0.032 0.507 36 I N 0.167 120.724 120.570 -0.022 0.000 3.458 36 I HA 0.321 4.414 4.170 -0.128 0.000 0.316 36 I C -1.419 174.727 176.117 0.049 0.000 1.202 36 I CA -1.806 59.454 61.300 -0.067 0.000 0.929 36 I CB 2.972 40.882 38.000 -0.150 0.000 1.340 36 I HN -0.615 7.627 8.210 0.054 0.000 0.481 37 S N -0.017 115.724 115.700 0.067 0.000 2.525 37 S HA 0.353 4.902 4.470 0.131 0.000 0.278 37 S C 0.650 175.432 174.600 0.302 0.000 1.234 37 S CA -0.452 57.844 58.200 0.159 0.000 1.058 37 S CB 1.403 64.669 63.200 0.110 0.000 0.983 37 S HN 0.104 8.389 8.310 -0.043 0.000 0.495 38 T N -3.273 111.450 114.554 0.283 0.000 2.985 38 T HA -0.106 4.536 4.350 0.487 0.000 0.266 38 T C 0.244 175.126 174.700 0.302 0.000 1.076 38 T CA 1.139 63.464 62.100 0.376 0.000 1.135 38 T CB 0.384 69.454 68.868 0.337 0.000 0.890 38 T HN 0.185 8.557 8.240 0.220 0.000 0.480 39 K N 1.788 122.322 120.400 0.224 0.000 2.320 39 K HA -0.288 4.120 4.320 0.147 0.000 0.273 39 K C -0.452 176.252 176.600 0.175 0.000 1.146 39 K CA 1.025 57.417 56.287 0.174 0.000 1.144 39 K CB -0.101 32.483 32.500 0.139 0.000 0.878 39 K HN -0.367 7.980 8.250 0.205 0.026 0.458 40 E N 4.978 125.255 120.200 0.130 0.000 2.065 40 E HA -0.143 4.202 4.350 -0.009 0.000 0.191 40 E C 1.503 178.131 176.600 0.046 0.000 0.960 40 E CA 1.873 58.304 56.400 0.053 0.000 0.824 40 E CB 0.147 29.881 29.700 0.056 0.000 0.793 40 E HN 0.005 8.450 8.360 0.142 0.000 0.459 41 L N -0.542 120.716 121.223 0.058 0.000 2.044 41 L HA -0.081 4.280 4.340 0.034 0.000 0.205 41 L C 2.083 178.984 176.870 0.052 0.000 1.075 41 L CA 2.450 57.317 54.840 0.046 0.000 0.747 41 L CB -0.567 41.518 42.059 0.043 0.000 0.903 41 L HN -0.089 8.183 8.230 0.071 0.000 0.435 42 G N -2.415 106.422 108.800 0.062 0.000 2.485 42 G HA2 -0.312 3.677 3.960 0.048 0.000 0.221 42 G HA3 -0.312 3.686 3.960 0.064 0.000 0.221 42 G C 1.339 176.280 174.900 0.068 0.000 1.115 42 G CA 2.165 47.302 45.100 0.060 0.000 0.751 42 G HN 0.172 8.503 8.290 0.068 0.000 0.567 43 K N 0.872 121.327 120.400 0.091 0.000 2.007 43 K HA -0.138 4.244 4.320 0.104 0.000 0.206 43 K C 2.112 178.761 176.600 0.082 0.000 1.047 43 K CA 2.850 59.205 56.287 0.113 0.000 0.937 43 K CB -0.278 32.344 32.500 0.203 0.000 0.718 43 K HN 0.035 8.203 8.250 0.095 0.140 0.438 44 V N -5.060 114.893 119.914 0.064 0.000 2.667 44 V HA -0.177 3.972 4.120 0.049 0.000 0.252 44 V C 1.588 177.704 176.094 0.036 0.000 1.065 44 V CA 2.759 65.086 62.300 0.044 0.000 1.083 44 V CB -0.110 31.730 31.823 0.029 0.000 0.692 44 V HN -0.859 7.367 8.190 0.060 0.000 0.468 45 M N -1.580 118.042 119.600 0.037 0.000 2.160 45 M HA -0.211 4.284 4.480 0.025 0.000 0.264 45 M C 2.629 178.945 176.300 0.028 0.000 1.073 45 M CA 3.091 58.409 55.300 0.030 0.000 1.142 45 M CB -0.365 32.253 32.600 0.030 0.000 1.358 45 M HN 0.053 8.340 8.290 0.043 0.029 0.422 46 R N -0.549 119.971 120.500 0.033 0.000 2.148 46 R HA -0.196 4.158 4.340 0.023 0.000 0.223 46 R C 2.593 178.908 176.300 0.025 0.000 1.088 46 R CA 2.887 59.003 56.100 0.028 0.000 0.985 46 R CB -0.045 30.273 30.300 0.031 0.000 0.880 46 R HN -0.186 8.108 8.270 0.041 0.000 0.451 47 M N -1.036 118.583 119.600 0.031 0.000 2.267 47 M HA -0.332 4.163 4.480 0.025 0.000 0.263 47 M C 1.614 177.926 176.300 0.020 0.000 1.063 47 M CA 3.106 58.423 55.300 0.028 0.000 1.090 47 M CB -0.092 32.530 32.600 0.037 0.000 1.392 47 M HN -0.326 7.962 8.290 0.039 0.025 0.422 48 L N -3.830 117.404 121.223 0.019 0.000 2.376 48 L HA -0.168 4.180 4.340 0.013 0.000 0.219 48 L C 0.841 177.718 176.870 0.011 0.000 1.133 48 L CA 0.475 55.323 54.840 0.014 0.000 0.816 48 L CB 0.272 42.339 42.059 0.014 0.000 0.933 48 L HN -0.800 7.410 8.230 0.022 0.033 0.449 49 G N -1.778 107.029 108.800 0.011 0.000 2.291 49 G HA2 -0.364 3.640 3.960 0.008 0.000 0.271 49 G HA3 -0.364 3.600 3.960 0.006 0.000 0.271 49 G C -0.934 173.971 174.900 0.007 0.000 1.099 49 G CA -0.130 44.975 45.100 0.008 0.000 0.919 49 G HN -0.121 7.992 8.290 0.014 0.185 0.496 50 Q N -1.485 118.321 119.800 0.009 0.000 2.173 50 Q HA 0.064 4.408 4.340 0.007 0.000 0.186 50 Q C -0.535 175.470 176.000 0.008 0.000 1.018 50 Q CA -0.925 54.883 55.803 0.009 0.000 1.064 50 Q CB 0.605 29.349 28.738 0.011 0.000 1.130 50 Q HN -0.343 7.934 8.270 0.012 0.000 0.553 51 N N 0.824 119.528 118.700 0.008 0.000 2.273 51 N HA -0.055 4.689 4.740 0.005 0.000 0.227 51 N C -1.122 174.393 175.510 0.009 0.000 1.292 51 N CA -0.257 52.797 53.050 0.007 0.000 0.875 51 N CB -0.113 38.378 38.487 0.007 0.000 1.105 51 N HN 0.186 8.571 8.380 0.008 0.000 0.434 52 P HA 0.050 4.475 4.420 0.009 0.000 0.271 52 P C -1.144 176.163 177.300 0.012 0.000 1.216 52 P CA 0.387 63.493 63.100 0.009 0.000 0.776 52 P CB 0.270 31.974 31.700 0.007 0.000 0.881 53 T N -0.887 113.676 114.554 0.015 0.000 4.022 53 T HA 0.085 4.445 4.350 0.017 0.000 0.322 53 T C -1.401 173.312 174.700 0.021 0.000 0.840 53 T CA 1.987 64.097 62.100 0.017 0.000 1.260 53 T CB -0.732 68.147 68.868 0.017 0.000 0.936 53 T HN -0.031 8.218 8.240 0.015 0.000 0.474 54 P HA -0.053 4.386 4.420 0.032 0.000 0.230 54 P C 0.553 177.871 177.300 0.029 0.000 1.158 54 P CA 1.558 64.676 63.100 0.030 0.000 0.769 54 P CB -0.191 31.529 31.700 0.034 0.000 0.807 55 E N -2.029 118.185 120.200 0.023 0.000 2.118 55 E HA -0.332 4.030 4.350 0.019 0.000 0.195 55 E C 1.270 177.884 176.600 0.023 0.000 0.992 55 E CA 3.083 59.495 56.400 0.019 0.000 0.804 55 E CB -0.642 29.065 29.700 0.013 0.000 0.741 55 E HN 0.369 8.684 8.360 0.020 0.057 0.458 56 E N -3.179 117.037 120.200 0.025 0.000 2.158 56 E HA -0.083 4.285 4.350 0.030 0.000 0.191 56 E C 2.095 178.713 176.600 0.030 0.000 0.982 56 E CA 0.964 57.381 56.400 0.028 0.000 0.823 56 E CB -0.069 29.647 29.700 0.026 0.000 0.766 56 E HN -0.726 7.630 8.360 0.024 0.018 0.468 57 L N -0.939 120.303 121.223 0.032 0.000 2.191 57 L HA -0.266 4.095 4.340 0.035 0.000 0.212 57 L C 2.257 179.154 176.870 0.045 0.000 1.103 57 L CA 2.572 57.435 54.840 0.038 0.000 0.769 57 L CB -0.682 41.403 42.059 0.043 0.000 0.908 57 L HN -0.425 7.715 8.230 0.031 0.109 0.438 58 Q N -2.218 117.607 119.800 0.041 0.000 2.297 58 Q HA -0.349 4.022 4.340 0.051 0.000 0.204 58 Q C 2.043 178.065 176.000 0.037 0.000 0.962 58 Q CA 2.926 58.753 55.803 0.041 0.000 0.879 58 Q CB -0.032 28.724 28.738 0.030 0.000 0.947 58 Q HN -0.287 7.972 8.270 0.036 0.033 0.462 59 E N -0.361 119.860 120.200 0.035 0.000 2.033 59 E HA -0.282 4.088 4.350 0.034 0.000 0.189 59 E C 2.237 178.859 176.600 0.036 0.000 0.979 59 E CA 2.706 59.127 56.400 0.035 0.000 0.802 59 E CB 0.049 29.770 29.700 0.036 0.000 0.763 59 E HN -0.353 7.867 8.360 0.034 0.161 0.449 60 M N -3.715 115.906 119.600 0.035 0.000 2.108 60 M HA -0.366 4.132 4.480 0.030 0.000 0.261 60 M C 2.057 178.380 176.300 0.040 0.000 1.066 60 M CA 3.691 59.011 55.300 0.033 0.000 1.107 60 M CB 0.139 32.756 32.600 0.029 0.000 1.356 60 M HN -0.876 7.434 8.290 0.034 0.000 0.406 61 I N -6.051 114.548 120.570 0.049 0.000 2.761 61 I HA -0.130 4.076 4.170 0.060 0.000 0.261 61 I C 2.129 178.283 176.117 0.060 0.000 1.198 61 I CA 1.918 63.256 61.300 0.062 0.000 1.482 61 I CB -0.466 37.584 38.000 0.083 0.000 1.100 61 I HN -0.604 7.628 8.210 0.048 0.007 0.445 62 D N 2.017 122.446 120.400 0.049 0.000 2.158 62 D HA -0.233 4.431 4.640 0.040 0.000 0.197 62 D C 1.018 177.343 176.300 0.043 0.000 0.995 62 D CA 3.275 57.300 54.000 0.042 0.000 0.846 62 D CB 0.155 40.976 40.800 0.034 0.000 0.941 62 D HN -0.346 7.902 8.370 0.045 0.149 0.456 63 E N -3.951 116.275 120.200 0.043 0.000 3.157 63 E HA 0.181 4.556 4.350 0.042 0.000 0.203 63 E C -0.693 175.931 176.600 0.041 0.000 0.982 63 E CA -1.241 55.184 56.400 0.041 0.000 1.217 63 E CB 0.115 29.838 29.700 0.038 0.000 1.123 63 E HN -0.621 7.752 8.360 0.042 0.012 0.457 64 V N -0.181 119.761 119.914 0.046 0.000 2.568 64 V HA -0.340 3.801 4.120 0.035 0.000 0.253 64 V C -0.410 175.707 176.094 0.037 0.000 1.072 64 V CA 1.884 64.209 62.300 0.042 0.000 1.084 64 V CB 0.605 32.458 31.823 0.050 0.000 0.676 64 V HN -0.786 7.275 8.190 0.053 0.160 0.469 65 D N -1.682 118.744 120.400 0.043 0.000 2.433 65 D HA -0.232 4.430 4.640 0.038 0.000 0.274 65 D C 0.191 176.510 176.300 0.031 0.000 1.344 65 D CA 1.595 55.617 54.000 0.038 0.000 0.989 65 D CB -0.347 40.477 40.800 0.041 0.000 1.116 65 D HN -0.213 8.146 8.370 0.048 0.039 0.533 66 E N 4.741 124.957 120.200 0.027 0.000 2.140 66 E HA -0.193 4.172 4.350 0.025 0.000 0.191 66 E C 0.682 177.296 176.600 0.025 0.000 0.973 66 E CA 1.560 57.975 56.400 0.025 0.000 0.829 66 E CB 0.518 30.233 29.700 0.025 0.000 0.781 66 E HN 0.011 8.386 8.360 0.026 0.000 0.466 67 D N -2.614 117.801 120.400 0.025 0.000 2.348 67 D HA -0.135 4.519 4.640 0.023 0.000 0.216 67 D C 0.563 176.876 176.300 0.022 0.000 0.970 67 D CA 0.305 54.319 54.000 0.023 0.000 0.889 67 D CB -0.140 40.674 40.800 0.023 0.000 0.912 67 D HN -0.208 8.178 8.370 0.026 0.000 0.524 68 G N -0.405 108.410 108.800 0.024 0.000 2.370 68 G HA2 -0.263 3.713 3.960 0.026 0.000 0.295 68 G HA3 -0.263 3.710 3.960 0.022 0.000 0.295 68 G C -0.179 174.735 174.900 0.024 0.000 1.045 68 G CA 0.597 45.712 45.100 0.024 0.000 1.199 68 G HN 0.340 8.579 8.290 0.026 0.067 0.513 69 S N -0.268 115.448 115.700 0.027 0.000 2.566 69 S HA -0.030 4.454 4.470 0.023 0.000 0.234 69 S C 0.709 175.327 174.600 0.030 0.000 1.075 69 S CA -0.005 58.210 58.200 0.026 0.000 0.926 69 S CB 1.519 64.734 63.200 0.026 0.000 0.811 69 S HN -0.215 8.398 8.310 0.029 -0.285 0.518 70 G N 0.730 109.551 108.800 0.035 0.000 2.705 70 G HA2 -0.203 3.777 3.960 0.034 0.000 0.193 70 G HA3 -0.203 3.777 3.960 0.033 0.000 0.193 70 G C -0.954 173.973 174.900 0.045 0.000 1.015 70 G CA -0.059 45.063 45.100 0.036 0.000 0.743 70 G HN 0.052 8.661 8.290 0.036 -0.297 0.476 71 T N -0.368 114.218 114.554 0.054 0.000 2.762 71 T HA 0.130 4.525 4.350 0.075 0.000 0.301 71 T C -2.276 172.476 174.700 0.088 0.000 1.299 71 T CA -1.301 60.844 62.100 0.074 0.000 1.005 71 T CB 1.561 70.477 68.868 0.080 0.000 1.377 71 T HN -0.966 7.293 8.240 0.049 0.009 0.504 72 V N 2.845 122.837 119.914 0.131 0.000 2.384 72 V HA 0.123 4.300 4.120 0.094 0.000 0.287 72 V C -0.971 175.228 176.094 0.175 0.000 1.020 72 V CA -1.255 61.133 62.300 0.147 0.000 0.850 72 V CB 1.770 33.715 31.823 0.203 0.000 0.987 72 V HN 0.330 8.612 8.190 0.152 0.000 0.436 73 D N 6.963 127.402 120.400 0.065 0.000 2.329 73 D HA 0.184 4.883 4.640 0.098 0.000 0.246 73 D C 1.385 177.626 176.300 -0.099 0.000 1.111 73 D CA -0.847 53.137 54.000 -0.028 0.000 0.941 73 D CB 1.461 42.135 40.800 -0.211 0.000 1.169 73 D HN -0.421 8.196 8.370 0.023 -0.233 0.441 74 F N -0.734 119.141 119.950 -0.126 0.000 2.161 74 F HA -0.404 3.797 4.527 -0.542 0.000 0.300 74 F C 0.952 176.808 175.800 0.094 0.000 1.089 74 F CA 2.857 60.707 58.000 -0.251 0.000 1.282 74 F CB -0.380 38.391 39.000 -0.382 0.000 1.010 74 F HN 0.127 8.484 8.300 0.096 0.000 0.485 75 D N -0.324 119.610 120.400 -0.778 0.000 2.117 75 D HA -0.202 4.358 4.640 -0.133 0.000 0.198 75 D C 2.168 178.350 176.300 -0.197 0.000 0.982 75 D CA 3.452 57.204 54.000 -0.414 0.000 0.828 75 D CB -0.909 39.534 40.800 -0.594 0.000 0.967 75 D HN 0.293 7.590 8.370 -1.769 0.011 0.464 76 E N -1.676 118.409 120.200 -0.192 0.000 2.160 76 E HA -0.297 3.937 4.350 -0.193 0.000 0.195 76 E C 1.988 178.546 176.600 -0.070 0.000 0.991 76 E CA 2.601 58.924 56.400 -0.129 0.000 0.810 76 E CB -0.360 29.298 29.700 -0.070 0.000 0.742 76 E HN 0.266 8.384 8.360 -0.273 0.079 0.466 77 F N -0.562 119.345 119.950 -0.073 0.000 2.163 77 F HA -0.223 4.302 4.527 -0.003 0.000 0.297 77 F C 1.809 177.557 175.800 -0.086 0.000 1.094 77 F CA 3.032 61.034 58.000 0.004 0.000 1.290 77 F CB 0.362 39.477 39.000 0.191 0.000 1.017 77 F HN -0.798 7.489 8.300 0.201 0.134 0.483 78 L N 0.200 121.499 121.223 0.126 0.000 1.989 78 L HA -0.340 3.955 4.340 -0.075 0.000 0.211 78 L C 2.175 178.936 176.870 -0.182 0.000 1.071 78 L CA 3.394 58.185 54.840 -0.083 0.000 0.749 78 L CB -0.622 41.351 42.059 -0.144 0.000 0.890 78 L HN -0.585 7.671 8.230 0.174 0.079 0.431 79 V N -4.401 115.347 119.914 -0.277 0.000 2.828 79 V HA -0.426 3.495 4.120 -0.331 0.000 0.260 79 V C 1.101 176.870 176.094 -0.540 0.000 1.101 79 V CA 2.744 64.738 62.300 -0.509 0.000 1.123 79 V CB -1.341 29.917 31.823 -0.941 0.000 0.704 79 V HN -0.167 7.878 8.190 -0.241 0.000 0.493 80 M N -1.408 117.945 119.600 -0.411 0.000 2.562 80 M HA -0.224 4.068 4.480 -0.313 0.000 0.257 80 M C 1.530 177.674 176.300 -0.260 0.000 1.099 80 M CA 2.444 57.532 55.300 -0.354 0.000 1.099 80 M CB -0.454 31.876 32.600 -0.451 0.000 1.427 80 M HN -0.628 7.259 8.290 -0.360 0.187 0.489 81 M N 0.228 119.699 119.600 -0.215 0.000 2.115 81 M HA -0.194 4.206 4.480 -0.133 0.000 0.261 81 M C 1.341 177.602 176.300 -0.065 0.000 1.079 81 M CA 2.734 57.958 55.300 -0.126 0.000 1.143 81 M CB -0.063 32.482 32.600 -0.092 0.000 1.332 81 M HN -0.023 7.938 8.290 -0.228 0.193 0.421 82 V N -2.692 117.199 119.914 -0.039 0.000 2.324 82 V HA -0.336 3.788 4.120 0.008 0.000 0.250 82 V C 2.067 178.186 176.094 0.043 0.000 1.060 82 V CA 2.961 65.273 62.300 0.021 0.000 1.042 82 V CB 0.551 32.421 31.823 0.078 0.000 0.650 82 V HN -0.370 7.781 8.190 -0.064 0.000 0.450 83 R N -2.712 117.829 120.500 0.068 0.000 2.090 83 R HA -0.200 4.194 4.340 0.089 0.000 0.228 83 R C 0.253 176.563 176.300 0.017 0.000 1.110 83 R CA 1.008 57.157 56.100 0.082 0.000 0.973 83 R CB -0.112 30.286 30.300 0.163 0.000 0.869 83 R HN -0.762 7.531 8.270 0.047 0.005 0.440 84 S N -1.952 113.733 115.700 -0.024 0.000 3.488 84 S HA -0.291 4.202 4.470 -0.062 -0.060 0.492 84 S C 0.306 174.888 174.600 -0.029 0.000 0.779 84 S CA 0.763 58.941 58.200 -0.036 0.000 1.378 84 S CB -0.670 62.518 63.200 -0.019 0.000 0.924 84 S HN -0.463 7.730 8.310 -0.047 0.089 0.719 85 M N -1.064 118.507 119.600 -0.049 0.000 2.446 85 M HA -0.213 4.257 4.480 -0.018 0.000 0.263 85 M C 0.819 177.106 176.300 -0.022 0.000 1.066 85 M CA 2.178 57.458 55.300 -0.033 0.000 1.087 85 M CB 0.288 32.858 32.600 -0.050 0.000 1.406 85 M HN -0.052 8.189 8.290 -0.082 0.000 0.459 86 K N -3.358 117.028 120.400 -0.023 0.000 11.134 86 K HA -0.459 3.855 4.320 -0.010 0.000 0.527 86 K C -0.962 175.635 176.600 -0.006 0.000 0.391 86 K CA 2.220 58.501 56.287 -0.011 0.000 1.928 86 K CB -0.893 31.604 32.500 -0.005 0.000 0.781 86 K HN 0.074 8.246 8.250 -0.034 0.058 1.243 87 D N -2.815 117.583 120.400 -0.003 0.000 2.677 87 D HA 0.114 4.757 4.640 0.005 0.000 0.298 87 D C -1.297 175.005 176.300 0.003 0.000 1.250 87 D CA -0.936 53.066 54.000 0.003 0.000 0.888 87 D CB 2.307 43.111 40.800 0.007 0.000 1.397 87 D HN -0.052 8.279 8.370 -0.004 0.036 0.461 88 D N -2.530 117.875 120.400 0.009 0.000 10.448 88 D HA -0.361 4.287 4.640 0.013 0.000 0.360 88 D C -1.034 175.272 176.300 0.009 0.000 3.024 88 D CA 1.190 55.196 54.000 0.010 0.000 2.424 88 D CB 0.413 41.217 40.800 0.007 0.000 1.149 88 D HN 0.161 8.539 8.370 0.012 0.000 1.024 89 S N -2.067 113.641 115.700 0.012 0.000 1.962 89 S HA -0.106 4.369 4.470 0.008 0.000 0.193 89 S C -1.741 172.870 174.600 0.018 0.000 0.756 89 S CA 1.077 59.285 58.200 0.013 0.000 1.439 89 S CB 1.279 64.489 63.200 0.017 0.000 0.887 89 S HN 0.138 8.456 8.310 0.013 0.000 0.347 90 K N -0.578 119.834 120.400 0.020 0.000 2.756 90 K HA 0.152 4.484 4.320 0.020 0.000 0.286 90 K C -2.594 174.018 176.600 0.020 0.000 1.029 90 K CA -0.312 55.988 56.287 0.022 0.000 0.791 90 K CB 2.489 35.005 32.500 0.027 0.000 1.481 90 K HN -0.386 7.876 8.250 0.020 0.000 0.360 91 G N -1.951 106.862 108.800 0.022 0.000 2.608 91 G HA2 0.091 4.062 3.960 0.018 0.000 0.285 91 G HA3 0.091 4.055 3.960 0.008 0.000 0.285 91 G C -1.346 173.569 174.900 0.026 0.000 1.407 91 G CA 0.003 45.113 45.100 0.017 0.000 1.276 91 G HN 0.055 8.360 8.290 0.025 0.000 0.587 92 K N 0.995 121.415 120.400 0.033 0.000 0.966 92 K HA -0.385 3.967 4.320 0.052 0.000 0.755 92 K C -1.552 175.076 176.600 0.048 0.000 2.509 92 K CA 0.522 56.837 56.287 0.047 0.000 1.659 92 K CB -0.549 31.981 32.500 0.051 0.000 2.774 92 K HN 0.159 8.428 8.250 0.032 0.000 0.188 93 S N -1.849 113.885 115.700 0.055 0.000 2.689 93 S HA 0.448 5.063 4.470 0.047 -0.117 0.306 93 S C 0.450 175.086 174.600 0.060 0.000 1.104 93 S CA -1.468 56.764 58.200 0.052 0.000 0.973 93 S CB 3.781 67.010 63.200 0.048 0.000 1.121 93 S HN 0.071 8.418 8.310 0.063 0.000 0.523 94 E N 2.237 122.470 120.200 0.055 0.000 2.047 94 E HA -0.347 4.040 4.350 0.062 0.000 0.191 94 E C 1.796 178.438 176.600 0.071 0.000 0.987 94 E CA 3.619 60.054 56.400 0.059 0.000 0.799 94 E CB 0.128 29.856 29.700 0.047 0.000 0.752 94 E HN 0.465 9.203 8.360 0.048 -0.349 0.449 95 E N -1.336 118.902 120.200 0.063 0.000 2.216 95 E HA -0.180 4.218 4.350 0.079 0.000 0.192 95 E C 1.945 178.592 176.600 0.079 0.000 0.988 95 E CA 2.107 58.548 56.400 0.069 0.000 0.834 95 E CB -0.382 29.349 29.700 0.052 0.000 0.772 95 E HN 0.379 8.772 8.360 0.054 0.000 0.479 96 E N -0.807 119.437 120.200 0.073 0.000 2.152 96 E HA -0.241 4.150 4.350 0.068 0.000 0.192 96 E C 2.258 178.921 176.600 0.105 0.000 0.983 96 E CA 2.502 58.948 56.400 0.077 0.000 0.818 96 E CB -0.103 29.637 29.700 0.066 0.000 0.758 96 E HN 0.074 8.363 8.360 0.066 0.110 0.467 97 L N -1.317 119.976 121.223 0.117 0.000 2.081 97 L HA -0.379 4.054 4.340 0.155 0.000 0.212 97 L C 1.810 178.796 176.870 0.194 0.000 1.080 97 L CA 3.350 58.279 54.840 0.148 0.000 0.754 97 L CB -0.329 41.806 42.059 0.127 0.000 0.893 97 L HN -0.358 7.916 8.230 0.101 0.017 0.433 98 S N -2.814 113.001 115.700 0.192 0.000 2.419 98 S HA -0.360 4.299 4.470 0.316 0.000 0.233 98 S C 1.957 176.651 174.600 0.157 0.000 1.016 98 S CA 3.031 61.370 58.200 0.233 0.000 0.974 98 S CB -0.443 62.892 63.200 0.223 0.000 0.786 98 S HN -0.286 8.110 8.310 0.162 0.012 0.492 99 D N 2.034 122.504 120.400 0.117 0.000 2.269 99 D HA 0.043 4.702 4.640 0.032 0.000 0.220 99 D C 1.958 178.298 176.300 0.067 0.000 0.962 99 D CA 2.721 56.758 54.000 0.062 0.000 0.884 99 D CB 0.404 41.230 40.800 0.044 0.000 1.023 99 D HN -0.345 7.931 8.370 0.122 0.166 0.484 100 L N 0.087 121.386 121.223 0.127 0.000 2.079 100 L HA -0.332 4.080 4.340 0.120 0.000 0.210 100 L C 1.871 178.924 176.870 0.305 0.000 1.081 100 L CA 3.225 58.185 54.840 0.199 0.000 0.752 100 L CB -0.477 41.731 42.059 0.249 0.000 0.896 100 L HN 0.300 8.501 8.230 0.130 0.106 0.433 101 F N -0.616 119.382 119.950 0.080 0.000 2.043 101 F HA -0.467 4.114 4.527 0.089 0.000 0.297 101 F C 1.738 177.541 175.800 0.005 0.000 1.121 101 F CA 2.996 61.009 58.000 0.021 0.000 1.199 101 F CB -0.269 38.642 39.000 -0.149 0.000 0.968 101 F HN 0.302 8.670 8.300 0.319 0.123 0.478 102 R N -3.142 117.119 120.500 -0.399 0.000 2.153 102 R HA -0.308 3.571 4.340 -0.768 0.000 0.218 102 R C 1.448 177.618 176.300 -0.217 0.000 1.072 102 R CA 2.099 57.901 56.100 -0.497 0.000 0.990 102 R CB -0.009 30.049 30.300 -0.402 0.000 0.889 102 R HN -0.468 7.686 8.270 -0.193 0.000 0.452 103 M N -1.473 118.062 119.600 -0.110 0.000 2.279 103 M HA -0.285 4.102 4.480 -0.156 0.000 0.264 103 M C 1.447 177.623 176.300 -0.206 0.000 1.062 103 M CA 2.962 58.172 55.300 -0.149 0.000 1.099 103 M CB 0.219 32.726 32.600 -0.156 0.000 1.394 103 M HN -0.151 7.982 8.290 -0.054 0.124 0.426 104 F N -4.167 115.756 119.950 -0.044 0.000 2.656 104 F HA -0.028 4.493 4.527 -0.009 0.000 0.291 104 F C 0.676 176.461 175.800 -0.025 0.000 1.122 104 F CA 1.309 59.304 58.000 -0.008 0.000 1.427 104 F CB 0.898 39.928 39.000 0.050 0.000 1.125 104 F HN -0.282 8.095 8.300 0.177 0.029 0.583 105 D N 0.928 121.363 120.400 0.058 0.000 2.885 105 D HA 0.093 4.926 4.640 0.057 -0.159 0.234 105 D C 0.598 176.866 176.300 -0.054 0.000 1.129 105 D CA -1.601 52.379 54.000 -0.034 0.000 0.991 105 D CB -1.965 38.684 40.800 -0.252 0.000 1.137 105 D HN -0.435 7.811 8.370 -0.016 0.115 0.459 106 K N 1.525 121.923 120.400 -0.004 0.000 2.362 106 K HA -0.216 4.073 4.320 -0.053 0.000 0.200 106 K C 1.056 177.648 176.600 -0.014 0.000 1.046 106 K CA 2.059 58.332 56.287 -0.023 0.000 0.952 106 K CB -0.215 32.279 32.500 -0.009 0.000 0.753 106 K HN 0.142 8.433 8.250 0.048 -0.012 0.466 107 N N -1.526 117.178 118.700 0.007 0.000 2.550 107 N HA -0.121 4.628 4.740 0.016 0.000 0.186 107 N C -0.362 175.140 175.510 -0.012 0.000 1.110 107 N CA -0.451 52.608 53.050 0.015 0.000 0.912 107 N CB -0.392 38.127 38.487 0.053 0.000 0.968 107 N HN -0.626 7.990 8.380 0.023 -0.223 0.448 108 A N -3.404 119.386 122.820 -0.051 0.000 2.771 108 A HA -0.334 3.916 4.320 -0.116 0.000 0.294 108 A C -0.233 177.303 177.584 -0.081 0.000 1.500 108 A CA 1.356 53.345 52.037 -0.079 0.000 0.829 108 A CB -2.300 16.666 19.000 -0.058 0.000 0.998 108 A HN -0.389 7.538 8.150 -0.059 0.188 0.526 109 D N -3.670 116.679 120.400 -0.084 0.000 2.417 109 D HA 0.005 4.601 4.640 -0.072 0.000 0.207 109 D C 1.219 177.301 176.300 -0.363 0.000 1.075 109 D CA -0.365 53.574 54.000 -0.101 0.000 0.851 109 D CB 0.655 41.492 40.800 0.063 0.000 0.976 109 D HN -0.576 7.904 8.370 -0.067 -0.150 0.505 110 G N -1.174 107.410 108.800 -0.360 0.000 2.259 110 G HA2 -0.336 3.467 3.960 -0.338 0.000 0.217 110 G HA3 -0.336 3.244 3.960 -0.634 0.000 0.217 110 G C -1.346 173.352 174.900 -0.337 0.000 1.001 110 G CA 0.049 44.871 45.100 -0.465 0.000 0.627 110 G HN -0.124 8.400 8.290 -0.235 -0.375 0.501 111 Y N -1.816 118.561 120.300 0.129 0.000 2.596 111 Y HA 0.508 5.375 4.550 0.268 -0.156 0.326 111 Y C -0.831 175.166 175.900 0.162 0.000 1.167 111 Y CA -1.998 56.207 58.100 0.174 0.000 1.246 111 Y CB 2.130 40.653 38.460 0.105 0.000 1.347 111 Y HN -0.514 7.749 8.280 -0.318 -0.174 0.515 112 I N -2.071 118.707 120.570 0.346 0.000 2.460 112 I HA 0.140 4.448 4.170 0.230 0.000 0.298 112 I C -0.465 175.764 176.117 0.186 0.000 0.989 112 I CA -1.643 59.806 61.300 0.249 0.000 1.173 112 I CB 1.136 39.287 38.000 0.252 0.000 1.338 112 I HN -0.192 8.236 8.210 0.362 0.000 0.456 113 D N 3.509 124.001 120.400 0.153 0.000 2.326 113 D HA 0.221 4.923 4.640 0.103 0.000 0.248 113 D C 0.779 177.136 176.300 0.095 0.000 1.001 113 D CA -1.342 52.726 54.000 0.114 0.000 0.961 113 D CB 3.099 43.960 40.800 0.102 0.000 1.183 113 D HN 0.083 8.551 8.370 0.164 0.000 0.502 114 L N 1.038 122.304 121.223 0.072 0.000 1.976 114 L HA -0.318 4.054 4.340 0.054 0.000 0.209 114 L C 1.632 178.538 176.870 0.061 0.000 1.071 114 L CA 3.729 58.604 54.840 0.057 0.000 0.746 114 L CB 0.047 42.133 42.059 0.044 0.000 0.890 114 L HN 0.320 8.589 8.230 0.065 0.000 0.432 115 D N -3.439 116.999 120.400 0.063 0.000 2.265 115 D HA -0.273 4.401 4.640 0.056 0.000 0.208 115 D C 1.595 177.953 176.300 0.096 0.000 0.977 115 D CA 3.310 57.349 54.000 0.065 0.000 0.871 115 D CB -0.085 40.747 40.800 0.053 0.000 0.925 115 D HN -0.467 8.096 8.370 0.058 -0.158 0.485 116 E N -1.964 118.310 120.200 0.124 0.000 2.042 116 E HA -0.140 4.319 4.350 0.181 0.000 0.189 116 E C 1.842 178.642 176.600 0.333 0.000 0.974 116 E CA 2.478 59.002 56.400 0.207 0.000 0.806 116 E CB 0.457 30.282 29.700 0.210 0.000 0.769 116 E HN -0.220 8.038 8.360 0.108 0.166 0.451 117 L N -3.731 117.576 121.223 0.140 0.000 2.027 117 L HA -0.166 3.846 4.340 -0.547 0.000 0.206 117 L C 2.208 179.073 176.870 -0.009 0.000 1.074 117 L CA 3.271 58.022 54.840 -0.147 0.000 0.745 117 L CB -0.352 41.560 42.059 -0.244 0.000 0.898 117 L HN 0.031 8.321 8.230 0.100 0.000 0.433 118 K N -1.419 118.997 120.400 0.027 0.000 2.209 118 K HA -0.346 3.974 4.320 0.000 0.000 0.204 118 K C 1.595 178.244 176.600 0.082 0.000 1.048 118 K CA 2.993 59.301 56.287 0.034 0.000 0.940 118 K CB -0.629 31.888 32.500 0.028 0.000 0.729 118 K HN 0.313 8.478 8.250 0.031 0.103 0.451 119 I N -0.477 120.171 120.570 0.130 0.000 2.315 119 I HA -0.519 3.698 4.170 0.078 0.000 0.251 119 I C 1.263 177.457 176.117 0.128 0.000 1.125 119 I CA 2.909 64.281 61.300 0.120 0.000 1.392 119 I CB -0.145 37.929 38.000 0.124 0.000 1.065 119 I HN -0.737 7.431 8.210 0.146 0.130 0.424 120 M N -0.390 119.345 119.600 0.225 0.000 2.059 120 M HA -0.353 4.214 4.480 0.145 0.000 0.259 120 M C 2.054 178.413 176.300 0.098 0.000 1.072 120 M CA 4.297 59.718 55.300 0.202 0.000 1.117 120 M CB -0.100 32.720 32.600 0.367 0.000 1.320 120 M HN -0.673 7.670 8.290 0.317 0.137 0.408 121 L N -4.513 116.753 121.223 0.071 0.000 2.261 121 L HA -0.253 4.107 4.340 0.033 0.000 0.216 121 L C 1.478 178.367 176.870 0.032 0.000 1.114 121 L CA 2.372 57.234 54.840 0.037 0.000 0.777 121 L CB -1.410 40.659 42.059 0.017 0.000 0.910 121 L HN -0.624 7.651 8.230 0.074 0.000 0.440 122 Q N -1.187 118.637 119.800 0.039 0.000 2.226 122 Q HA -0.307 4.047 4.340 0.024 0.000 0.204 122 Q C 0.253 176.267 176.000 0.023 0.000 0.975 122 Q CA 2.120 57.940 55.803 0.029 0.000 0.866 122 Q CB 0.385 29.143 28.738 0.033 0.000 0.915 122 Q HN -0.525 7.622 8.270 0.054 0.155 0.440 123 A N -1.886 120.949 122.820 0.025 0.000 2.923 123 A HA 0.249 4.576 4.320 0.012 0.000 0.343 123 A C -1.238 176.356 177.584 0.017 0.000 1.199 123 A CA -0.241 51.806 52.037 0.016 0.000 0.878 123 A CB -1.039 17.967 19.000 0.008 0.000 1.104 123 A HN -0.299 7.716 8.150 0.035 0.156 0.483 124 T N 1.681 116.244 114.554 0.016 0.000 3.538 124 T HA -0.032 4.326 4.350 0.013 0.000 0.291 124 T C 0.191 174.898 174.700 0.013 0.000 0.851 124 T CA 0.742 62.851 62.100 0.015 0.000 0.957 124 T CB 1.785 70.664 68.868 0.019 0.000 1.163 124 T HN -0.112 8.136 8.240 0.015 0.000 0.624 125 G N 2.512 111.319 108.800 0.013 0.000 2.173 125 G HA2 -0.283 3.683 3.960 0.010 0.000 0.174 125 G HA3 -0.283 3.683 3.960 0.010 0.000 0.174 125 G C -0.267 174.638 174.900 0.010 0.000 1.025 125 G CA -0.054 45.052 45.100 0.011 0.000 0.706 125 G HN -0.416 7.882 8.290 0.014 0.000 0.499 126 E N -1.231 118.975 120.200 0.010 0.000 2.468 126 E HA -0.192 4.162 4.350 0.007 0.000 0.263 126 E C 0.511 177.115 176.600 0.006 0.000 1.192 126 E CA 0.858 57.263 56.400 0.008 0.000 1.016 126 E CB 0.512 30.216 29.700 0.007 0.000 0.980 126 E HN -0.560 7.807 8.360 0.012 0.000 0.467 127 T N 1.440 115.996 114.554 0.005 0.000 3.308 127 T HA 0.133 4.486 4.350 0.005 0.000 0.270 127 T C -1.447 173.255 174.700 0.004 0.000 0.992 127 T CA -0.272 61.831 62.100 0.004 0.000 0.931 127 T CB -0.422 68.449 68.868 0.004 0.000 1.142 127 T HN -0.071 8.171 8.240 0.003 0.000 0.525 128 I N -2.549 118.023 120.570 0.003 0.000 3.145 128 I HA 0.348 4.520 4.170 0.003 0.000 0.313 128 I C -1.346 174.774 176.117 0.005 0.000 1.122 128 I CA -1.924 59.378 61.300 0.003 0.000 0.987 128 I CB 2.222 40.222 38.000 0.000 0.000 1.236 128 I HN -0.682 7.462 8.210 0.004 0.069 0.453 129 T N -0.009 114.548 114.554 0.005 0.000 2.813 129 T HA 0.046 4.400 4.350 0.007 0.000 0.297 129 T C 0.625 175.330 174.700 0.007 0.000 1.036 129 T CA -0.904 61.200 62.100 0.006 0.000 1.044 129 T CB 1.091 69.963 68.868 0.006 0.000 0.993 129 T HN 0.115 8.357 8.240 0.004 0.000 0.535 130 E N 0.589 120.795 120.200 0.009 0.000 2.107 130 E HA -0.245 4.112 4.350 0.012 0.000 0.191 130 E C 1.815 178.422 176.600 0.012 0.000 0.982 130 E CA 3.186 59.593 56.400 0.012 0.000 0.809 130 E CB -0.027 29.681 29.700 0.013 0.000 0.756 130 E HN 0.497 8.862 8.360 0.009 0.000 0.459 131 D N -1.508 118.898 120.400 0.011 0.000 2.277 131 D HA -0.122 4.526 4.640 0.013 0.000 0.208 131 D C 2.057 178.363 176.300 0.011 0.000 0.962 131 D CA 2.255 56.262 54.000 0.011 0.000 0.865 131 D CB -0.305 40.501 40.800 0.010 0.000 0.939 131 D HN 0.061 8.436 8.370 0.010 0.000 0.510 132 D N 0.138 120.544 120.400 0.009 0.000 2.123 132 D HA -0.257 4.388 4.640 0.009 0.000 0.196 132 D C 2.045 178.350 176.300 0.009 0.000 0.992 132 D CA 2.879 56.884 54.000 0.008 0.000 0.833 132 D CB -0.327 40.476 40.800 0.005 0.000 0.954 132 D HN 0.196 8.440 8.370 0.008 0.130 0.455 133 I N -1.099 119.476 120.570 0.007 0.000 2.399 133 I HA -0.467 3.702 4.170 -0.002 0.000 0.254 133 I C 0.781 176.909 176.117 0.018 0.000 1.146 133 I CA 2.472 63.775 61.300 0.005 0.000 1.412 133 I CB 0.229 38.229 38.000 0.000 0.000 1.076 133 I HN -0.433 7.775 8.210 0.007 0.006 0.432 134 E N -0.972 119.240 120.200 0.019 0.000 2.171 134 E HA -0.466 3.902 4.350 0.029 0.000 0.197 134 E C 2.160 178.776 176.600 0.028 0.000 0.997 134 E CA 3.203 59.618 56.400 0.024 0.000 0.810 134 E CB -0.416 29.295 29.700 0.018 0.000 0.738 134 E HN -0.425 7.788 8.360 0.016 0.157 0.467 135 E N -1.482 118.733 120.200 0.025 0.000 2.158 135 E HA -0.197 4.167 4.350 0.023 0.000 0.191 135 E C 2.307 178.934 176.600 0.045 0.000 0.982 135 E CA 2.098 58.514 56.400 0.027 0.000 0.823 135 E CB 0.140 29.852 29.700 0.019 0.000 0.766 135 E HN -0.178 8.049 8.360 0.020 0.145 0.468 136 L N 0.050 121.305 121.223 0.053 0.000 1.994 136 L HA -0.338 4.058 4.340 0.093 0.000 0.208 136 L C 2.557 179.538 176.870 0.185 0.000 1.071 136 L CA 2.802 57.697 54.840 0.092 0.000 0.745 136 L CB 0.070 42.149 42.059 0.033 0.000 0.892 136 L HN -0.285 7.824 8.230 0.036 0.143 0.431 137 M N -1.652 118.045 119.600 0.161 0.000 2.144 137 M HA -0.453 4.266 4.480 0.397 0.000 0.260 137 M C 1.608 177.956 176.300 0.080 0.000 1.067 137 M CA 3.184 58.600 55.300 0.193 0.000 1.095 137 M CB -0.714 31.955 32.600 0.115 0.000 1.365 137 M HN -0.578 7.772 8.290 0.101 0.000 0.406 138 K N -2.599 117.830 120.400 0.048 0.000 2.113 138 K HA -0.304 4.010 4.320 -0.011 0.000 0.208 138 K C 2.588 179.178 176.600 -0.018 0.000 1.047 138 K CA 2.863 59.154 56.287 0.006 0.000 0.928 138 K CB -0.395 32.111 32.500 0.010 0.000 0.716 138 K HN -0.702 7.568 8.250 0.058 0.015 0.446 139 D N -2.219 118.190 120.400 0.016 0.000 2.289 139 D HA 0.024 4.646 4.640 -0.029 0.000 0.207 139 D C 1.513 177.725 176.300 -0.145 0.000 0.966 139 D CA 2.387 56.382 54.000 -0.009 0.000 0.868 139 D CB 0.228 41.069 40.800 0.069 0.000 0.943 139 D HN -0.307 7.971 8.370 0.069 0.134 0.514 140 G N -1.647 106.981 108.800 -0.286 0.000 2.475 140 G HA2 -0.287 2.505 3.960 -1.946 0.000 0.220 140 G HA3 -0.287 2.963 3.960 -1.234 -0.032 0.220 140 G C 0.126 174.646 174.900 -0.632 0.000 1.125 140 G CA 0.618 45.065 45.100 -1.087 0.000 0.755 140 G HN -0.670 7.424 8.290 -0.055 0.163 0.565 141 D N -0.665 119.545 120.400 -0.317 0.000 2.406 141 D HA -0.193 4.547 4.640 -0.205 -0.223 0.234 141 D C -0.559 175.628 176.300 -0.187 0.000 1.196 141 D CA 1.596 55.471 54.000 -0.208 0.000 0.881 141 D CB 0.637 41.361 40.800 -0.127 0.000 1.205 141 D HN -0.802 7.402 8.370 -0.239 0.023 0.453 142 K N 2.575 122.892 120.400 -0.138 0.000 2.765 142 K HA 0.085 4.349 4.320 -0.094 0.000 0.168 142 K C 0.050 176.606 176.600 -0.072 0.000 1.849 142 K CA 1.105 57.329 56.287 -0.105 0.000 1.350 142 K CB 2.055 34.483 32.500 -0.120 0.000 2.021 142 K HN -0.167 8.176 8.250 -0.123 -0.168 0.603 143 N N 0.727 119.387 118.700 -0.067 0.000 2.383 143 N HA -0.088 4.629 4.740 -0.038 0.000 0.192 143 N C -0.720 174.766 175.510 -0.040 0.000 1.141 143 N CA 0.309 53.333 53.050 -0.043 0.000 0.851 143 N CB -0.127 38.343 38.487 -0.029 0.000 0.976 143 N HN -0.550 7.975 8.380 -0.080 -0.194 0.465 144 N N -1.685 116.984 118.700 -0.051 0.000 2.471 144 N HA -0.343 4.471 4.740 -0.051 -0.104 0.286 144 N C -1.423 174.058 175.510 -0.047 0.000 1.327 144 N CA 1.045 54.068 53.050 -0.046 0.000 0.657 144 N CB -1.073 37.393 38.487 -0.035 0.000 0.901 144 N HN 0.030 8.278 8.380 -0.062 0.095 0.531 145 D N 1.004 121.368 120.400 -0.061 0.000 1.769 145 D HA 0.053 4.657 4.640 -0.061 0.000 0.521 145 D C 0.215 176.463 176.300 -0.087 0.000 0.976 145 D CA 0.306 54.263 54.000 -0.072 0.000 1.053 145 D CB 1.462 42.213 40.800 -0.082 0.000 1.746 145 D HN 0.030 8.791 8.370 -0.067 -0.431 0.532 146 G N 0.645 109.391 108.800 -0.090 0.000 2.143 146 G HA2 -0.309 3.656 3.960 -0.073 0.000 0.175 146 G HA3 -0.309 3.603 3.960 -0.079 0.000 0.175 146 G C -1.187 173.653 174.900 -0.099 0.000 1.004 146 G CA -0.102 44.947 45.100 -0.085 0.000 0.671 146 G HN -0.458 8.156 8.290 -0.089 -0.378 0.512 147 R N -4.730 115.699 120.500 -0.117 0.000 2.752 147 R HA 0.434 4.735 4.340 -0.065 0.000 0.271 147 R C -2.113 174.154 176.300 -0.055 0.000 1.026 147 R CA -2.275 53.763 56.100 -0.104 0.000 0.901 147 R CB 3.225 33.384 30.300 -0.235 0.000 1.243 147 R HN -0.115 8.487 8.270 -0.115 -0.401 0.463 148 I N -1.038 119.554 120.570 0.035 0.000 2.428 148 I HA 0.066 4.188 4.170 -0.081 0.000 0.289 148 I C -1.342 174.894 176.117 0.198 0.000 1.019 148 I CA -1.339 59.989 61.300 0.046 0.000 1.351 148 I CB -0.276 37.780 38.000 0.093 0.000 1.412 148 I HN 0.422 8.680 8.210 0.080 0.000 0.513 149 D N 4.225 124.660 120.400 0.059 0.000 2.758 149 D HA 0.199 5.019 4.640 0.299 0.000 0.279 149 D C 0.217 176.368 176.300 -0.248 0.000 1.111 149 D CA -1.750 52.312 54.000 0.104 0.000 1.109 149 D CB 3.545 44.439 40.800 0.156 0.000 1.428 149 D HN -0.251 8.194 8.370 -0.061 -0.111 0.586 150 Y N 1.703 121.843 120.300 -0.267 0.000 3.028 150 Y HA -0.094 3.758 4.550 -1.163 0.000 0.381 150 Y C -1.177 174.553 175.900 -0.283 0.000 1.139 150 Y CA 0.414 58.242 58.100 -0.453 0.000 2.013 150 Y CB -1.507 36.930 38.460 -0.037 0.000 2.146 150 Y HN 0.191 8.581 8.280 0.183 0.000 0.412 151 D N -1.576 118.768 120.400 -0.093 0.000 1.520 151 D HA -0.020 4.611 4.640 -0.014 0.000 0.776 151 D C -1.035 175.207 176.300 -0.096 0.000 0.570 151 D CA 1.134 55.102 54.000 -0.053 0.000 1.290 151 D CB 1.892 42.671 40.800 -0.035 0.000 1.181 151 D HN 0.271 8.402 8.370 -0.266 0.079 0.425 155 E N -0.549 119.671 120.200 0.032 0.000 2.409 155 E HA -0.292 4.081 4.350 0.039 0.000 0.198 155 E C 1.282 177.936 176.600 0.090 0.000 1.024 155 E CA 1.838 58.257 56.400 0.032 0.000 0.861 155 E CB 0.051 29.740 29.700 -0.017 0.000 0.788 155 E HN -0.206 8.151 8.360 -0.005 0.000 0.521 156 F N 1.057 120.988 119.950 -0.031 0.000 2.032 156 F HA -0.389 4.116 4.527 -0.036 0.000 0.297 156 F C 1.228 177.012 175.800 -0.026 0.000 1.125 156 F CA 2.722 60.701 58.000 -0.035 0.000 1.202 156 F CB 0.169 39.139 39.000 -0.050 0.000 0.958 156 F HN 0.079 8.407 8.300 0.164 0.070 0.491 157 M N -2.051 117.679 119.600 0.216 0.000 3.709 157 M HA -0.024 4.496 4.480 0.066 0.000 0.197 157 M C -0.387 175.959 176.300 0.076 0.000 1.511 157 M CA -1.545 53.807 55.300 0.088 0.000 1.688 157 M CB -3.099 29.521 32.600 0.033 0.000 1.109 157 M HN -0.168 8.252 8.290 0.217 0.000 0.561 158 K N -0.507 119.946 120.400 0.087 0.000 2.439 158 K HA -0.094 4.254 4.320 0.048 0.000 0.197 158 K C 0.476 177.099 176.600 0.039 0.000 1.041 158 K CA 1.201 57.520 56.287 0.055 0.000 0.970 158 K CB 0.194 32.723 32.500 0.048 0.000 0.773 158 K HN 0.427 8.673 8.250 0.124 0.078 0.479 159 G N -0.927 107.896 108.800 0.038 0.000 3.181 159 G HA2 -0.098 3.875 3.960 0.022 0.000 0.230 159 G HA3 -0.098 3.876 3.960 0.023 0.000 0.230 159 G C -1.659 173.253 174.900 0.021 0.000 2.154 159 G CA -0.439 44.676 45.100 0.025 0.000 1.020 159 G HN -0.080 8.182 8.290 0.048 0.056 0.494 160 V N 1.077 121.002 119.914 0.018 0.000 2.472 160 V HA 0.163 4.290 4.120 0.011 0.000 0.290 160 V C 0.155 176.247 176.094 -0.004 0.000 1.037 160 V CA -1.867 60.438 62.300 0.007 0.000 0.908 160 V CB 0.925 32.748 31.823 -0.000 0.000 0.985 160 V HN -0.356 7.845 8.190 0.020 0.000 0.454 161 E N 0.000 120.198 120.200 -0.003 0.000 2.725 161 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 161 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 161 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 161 E HN 0.000 8.360 8.360 0.000 0.000 0.440