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 1dv9_14_A DATA FIRST_RESID 1 DATA SEQUENCE AYVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 4.464 4.320 0.240 0.000 0.244 1 A C 0.000 177.759 177.584 0.292 0.000 1.274 1 A CA 0.000 52.147 52.037 0.183 0.000 0.836 1 A CB 0.000 19.062 19.000 0.104 0.000 0.831 2 Y N -0.877 119.426 120.300 0.005 0.000 2.930 2 Y HA 0.808 5.358 4.550 0.001 0.000 0.336 2 Y C -2.496 173.405 175.900 0.001 0.000 1.416 2 Y CA -1.870 56.232 58.100 0.003 0.000 1.091 2 Y CB 1.312 39.776 38.460 0.008 0.000 1.631 2 Y HN 1.054 9.566 8.280 0.388 0.000 0.436 3 V N 3.409 123.130 119.914 -0.321 0.000 2.925 3 V HA 0.306 4.051 4.120 -0.625 0.000 0.252 3 V C -2.220 173.727 176.094 -0.245 0.000 0.913 3 V CA 0.288 62.351 62.300 -0.394 0.000 0.933 3 V CB 0.756 32.471 31.823 -0.181 0.000 1.039 3 V HN 0.206 8.382 8.190 -0.025 0.000 0.507 4 T N 1.421 115.792 114.554 -0.305 0.000 2.693 4 T HA 0.354 4.672 4.350 -0.054 0.000 0.278 4 T C -0.267 174.397 174.700 -0.060 0.000 0.994 4 T CA -0.985 61.073 62.100 -0.070 0.000 1.033 4 T CB 2.039 70.969 68.868 0.104 0.000 1.342 4 T HN -0.171 7.681 8.240 -0.646 0.000 0.538 5 Q N -0.048 119.756 119.800 0.008 0.000 2.302 5 Q HA 0.102 4.436 4.340 -0.009 0.000 0.202 5 Q C -0.605 175.428 176.000 0.056 0.000 0.936 5 Q CA 0.740 56.553 55.803 0.016 0.000 0.886 5 Q CB 0.522 29.273 28.738 0.022 0.000 0.986 5 Q HN 0.254 8.540 8.270 0.027 0.000 0.487 6 T N -2.180 112.437 114.554 0.106 0.000 3.886 6 T HA -0.590 3.952 4.350 0.171 -0.090 0.371 6 T C -0.487 174.281 174.700 0.114 0.000 0.760 6 T CA 0.288 62.475 62.100 0.144 0.000 1.966 6 T CB -1.905 67.067 68.868 0.173 0.000 1.793 6 T HN -0.137 8.170 8.240 0.113 0.000 0.798 7 M N -1.202 118.458 119.600 0.100 0.000 7.317 7 M HA -0.639 3.969 4.480 0.070 -0.086 0.259 7 M C -0.915 175.424 176.300 0.066 0.000 0.480 7 M CA 2.847 58.199 55.300 0.085 0.000 1.311 7 M CB -0.445 32.224 32.600 0.115 0.000 0.423 7 M HN 0.313 8.661 8.290 0.098 0.000 0.345 8 K N 0.958 121.404 120.400 0.075 0.000 4.823 8 K HA -0.218 4.138 4.320 0.060 0.000 0.357 8 K C -0.508 176.129 176.600 0.061 0.000 1.055 8 K CA 0.887 57.210 56.287 0.060 0.000 1.110 8 K CB -1.940 30.585 32.500 0.042 0.000 1.617 8 K HN 0.229 8.518 8.250 0.093 0.017 0.424 9 G N 0.081 108.931 108.800 0.083 0.000 2.321 9 G HA2 -0.301 3.720 3.960 0.102 0.000 0.177 9 G HA3 -0.301 3.711 3.960 0.087 0.000 0.177 9 G C -1.819 173.181 174.900 0.167 0.000 1.072 9 G CA -0.238 44.925 45.100 0.105 0.000 0.768 9 G HN 0.269 8.615 8.290 0.092 0.000 0.481 10 L N -1.619 119.710 121.223 0.177 0.000 2.379 10 L HA 0.226 4.762 4.340 0.326 0.000 0.269 10 L C -0.574 176.428 176.870 0.220 0.000 1.084 10 L CA -0.349 54.636 54.840 0.242 0.000 0.802 10 L CB 1.794 43.986 42.059 0.221 0.000 1.175 10 L HN -0.398 7.920 8.230 0.146 0.000 0.448 11 D N 4.337 124.872 120.400 0.224 0.000 2.501 11 D HA 0.051 4.743 4.640 0.087 0.000 0.226 11 D C -0.398 175.940 176.300 0.064 0.000 1.198 11 D CA -0.959 53.095 54.000 0.089 0.000 0.830 11 D CB 0.077 40.848 40.800 -0.049 0.000 1.014 11 D HN 0.340 8.906 8.370 0.326 0.000 0.496 12 I N -2.982 117.651 120.570 0.105 0.000 4.872 12 I HA -0.667 3.549 4.170 0.076 0.000 0.039 12 I C 1.377 177.512 176.117 0.031 0.000 0.634 12 I CA 2.980 64.324 61.300 0.073 0.000 0.359 12 I CB -1.696 36.350 38.000 0.077 0.000 0.407 12 I HN -0.173 8.056 8.210 0.151 0.072 0.151 13 Q N 0.161 119.971 119.800 0.017 0.000 2.248 13 Q HA -0.326 4.020 4.340 0.011 0.000 0.208 13 Q C 1.869 177.877 176.000 0.013 0.000 0.984 13 Q CA 2.627 58.434 55.803 0.006 0.000 0.875 13 Q CB -0.364 28.369 28.738 -0.009 0.000 0.910 13 Q HN 0.121 8.393 8.270 0.018 0.009 0.433 14 K N -3.217 117.172 120.400 -0.018 0.000 2.286 14 K HA -0.238 3.997 4.320 -0.142 0.000 0.203 14 K C 0.602 177.318 176.600 0.192 0.000 1.045 14 K CA 1.627 57.876 56.287 -0.062 0.000 0.935 14 K CB -0.101 32.217 32.500 -0.303 0.000 0.737 14 K HN -0.582 7.492 8.250 -0.023 0.161 0.460 15 V N -3.902 116.124 119.914 0.186 0.000 2.966 15 V HA 0.018 4.508 4.120 0.617 0.000 0.378 15 V C -1.501 174.747 176.094 0.255 0.000 1.279 15 V CA -1.209 61.238 62.300 0.244 0.000 1.439 15 V CB -1.756 29.998 31.823 -0.115 0.000 1.451 15 V HN -0.288 7.795 8.190 0.096 0.165 0.570 16 A N 0.331 123.313 122.820 0.270 0.000 2.399 16 A HA 0.768 5.427 4.320 0.168 -0.239 0.327 16 A C -1.205 176.487 177.584 0.180 0.000 1.367 16 A CA -1.457 50.689 52.037 0.182 0.000 0.842 16 A CB 0.587 19.630 19.000 0.071 0.000 1.142 16 A HN -0.579 7.635 8.150 0.246 0.083 0.495 17 G N 2.887 111.833 108.800 0.243 0.000 2.512 17 G HA2 0.169 4.120 3.960 -0.015 0.000 0.186 17 G HA3 0.169 4.055 3.960 -0.123 0.000 0.186 17 G C -2.711 172.177 174.900 -0.021 0.000 1.189 17 G CA 0.664 45.775 45.100 0.018 0.000 0.994 17 G HN 0.208 8.725 8.290 0.380 0.000 0.506 18 T N 0.044 114.438 114.554 -0.268 0.000 2.934 18 T HA 0.520 4.845 4.350 -0.185 -0.086 0.328 18 T C -1.133 173.255 174.700 -0.519 0.000 1.068 18 T CA -0.796 61.113 62.100 -0.318 0.000 1.018 18 T CB 0.936 69.628 68.868 -0.293 0.000 1.009 18 T HN 0.117 8.115 8.240 -0.403 0.000 0.471 19 W N 3.961 125.030 121.300 -0.386 0.000 2.478 19 W HA 0.443 5.204 4.660 -0.123 -0.175 0.318 19 W C -1.281 174.988 176.519 -0.417 0.000 1.062 19 W CA -2.163 55.027 57.345 -0.259 0.000 1.210 19 W CB 0.896 30.309 29.460 -0.080 0.000 1.325 19 W HN -0.149 8.160 8.180 0.214 0.000 0.496 20 Y N 0.998 121.385 120.300 0.145 0.000 2.387 20 Y HA 0.228 4.723 4.550 -0.093 0.000 0.336 20 Y C 0.424 176.368 175.900 0.074 0.000 1.067 20 Y CA -1.607 56.511 58.100 0.029 0.000 1.114 20 Y CB 2.615 41.095 38.460 0.033 0.000 1.208 20 Y HN 0.368 8.846 8.280 0.330 0.000 0.458 21 S N 2.745 118.538 115.700 0.156 0.000 2.505 21 S HA 0.206 4.969 4.470 0.155 -0.200 0.276 21 S C -0.517 174.255 174.600 0.287 0.000 1.274 21 S CA 0.893 59.200 58.200 0.179 0.000 1.053 21 S CB 0.499 63.794 63.200 0.159 0.000 0.919 21 S HN 0.407 8.724 8.310 0.012 0.000 0.490 22 L N 4.389 125.744 121.223 0.219 0.000 2.265 22 L HA 0.236 4.971 4.340 0.286 -0.223 0.195 22 L C -1.886 175.095 176.870 0.185 0.000 1.083 22 L CA 1.302 56.262 54.840 0.200 0.000 0.798 22 L CB 1.454 43.526 42.059 0.022 0.000 0.989 22 L HN 1.054 9.224 8.230 0.102 0.121 0.472 23 A N -7.389 115.363 122.820 -0.113 0.000 2.515 23 A HA 0.757 5.056 4.320 -0.279 -0.147 0.296 23 A C -1.970 175.465 177.584 -0.249 0.000 1.094 23 A CA -1.887 49.989 52.037 -0.268 0.000 0.718 23 A CB 3.449 22.217 19.000 -0.386 0.000 1.307 23 A HN -0.768 7.229 8.150 -0.255 0.000 0.408 24 M N -0.925 118.580 119.600 -0.158 0.000 2.151 24 M HA 0.463 5.041 4.480 -0.032 -0.117 0.290 24 M C -1.533 174.790 176.300 0.038 0.000 0.965 24 M CA -2.365 52.919 55.300 -0.027 0.000 0.930 24 M CB 1.754 34.385 32.600 0.053 0.000 1.560 24 M HN -0.081 8.075 8.290 -0.223 0.000 0.438 25 A N 4.296 127.205 122.820 0.148 0.000 2.690 25 A HA 0.842 5.484 4.320 0.112 -0.254 0.342 25 A C -1.941 175.704 177.584 0.103 0.000 1.410 25 A CA -1.895 50.235 52.037 0.155 0.000 0.958 25 A CB 1.122 20.265 19.000 0.239 0.000 1.153 25 A HN 0.694 8.960 8.150 0.194 0.000 0.497 26 A N 4.285 127.155 122.820 0.083 0.000 2.303 26 A HA 0.464 4.828 4.320 0.074 0.000 0.317 26 A C -0.068 177.571 177.584 0.091 0.000 1.149 26 A CA -2.024 50.059 52.037 0.077 0.000 0.822 26 A CB 2.553 21.595 19.000 0.069 0.000 1.131 26 A HN -0.075 8.120 8.150 0.074 0.000 0.493 27 S N 0.074 115.826 115.700 0.087 0.000 2.453 27 S HA -0.205 4.364 4.470 0.165 0.000 0.231 27 S C -1.001 173.655 174.600 0.093 0.000 1.005 27 S CA 2.583 60.856 58.200 0.121 0.000 0.949 27 S CB 0.557 63.813 63.200 0.094 0.000 0.774 27 S HN -0.091 8.262 8.310 0.072 0.000 0.510 28 D N 0.637 121.056 120.400 0.032 0.000 2.481 28 D HA 0.321 4.881 4.640 -0.134 0.000 0.246 28 D C -0.473 175.815 176.300 -0.020 0.000 1.109 28 D CA -0.730 53.246 54.000 -0.041 0.000 0.845 28 D CB 2.985 43.767 40.800 -0.031 0.000 1.160 28 D HN -0.527 7.836 8.370 0.046 0.035 0.534 29 I N 2.246 122.786 120.570 -0.051 0.000 2.286 29 I HA -0.420 3.759 4.170 0.015 0.000 0.248 29 I C 1.453 177.567 176.117 -0.006 0.000 1.115 29 I CA 3.499 64.791 61.300 -0.013 0.000 1.392 29 I CB 0.267 38.255 38.000 -0.020 0.000 1.065 29 I HN 0.377 8.509 8.210 -0.130 0.000 0.418 30 S N -0.587 115.099 115.700 -0.024 0.000 2.442 30 S HA -0.296 4.172 4.470 -0.004 0.000 0.236 30 S C 0.900 175.504 174.600 0.006 0.000 1.007 30 S CA 2.576 60.769 58.200 -0.011 0.000 0.965 30 S CB -0.578 62.608 63.200 -0.023 0.000 0.773 30 S HN -0.033 8.246 8.310 -0.051 0.000 0.504 31 L N -2.899 118.330 121.223 0.011 0.000 2.313 31 L HA -0.037 4.319 4.340 0.026 0.000 0.214 31 L C -1.224 175.676 176.870 0.051 0.000 1.119 31 L CA 1.082 55.939 54.840 0.029 0.000 0.809 31 L CB 0.588 42.665 42.059 0.031 0.000 0.933 31 L HN -0.646 7.425 8.230 0.001 0.159 0.449 32 L N -4.777 116.477 121.223 0.051 0.000 2.457 32 L HA 0.257 4.650 4.340 0.089 0.000 0.259 32 L C -2.425 174.480 176.870 0.058 0.000 1.377 32 L CA -0.133 54.749 54.840 0.071 0.000 0.887 32 L CB 0.182 42.290 42.059 0.081 0.000 1.085 32 L HN -0.597 7.498 8.230 0.036 0.156 0.509 33 D N 3.611 124.047 120.400 0.059 0.000 1.825 33 D HA -0.008 4.660 4.640 0.047 0.000 0.468 33 D C -0.621 175.715 176.300 0.061 0.000 1.150 33 D CA 0.580 54.609 54.000 0.048 0.000 1.197 33 D CB 1.204 42.020 40.800 0.027 0.000 2.044 33 D HN 0.187 8.596 8.370 0.066 0.000 0.452 34 A N 0.378 123.230 122.820 0.054 0.000 2.495 34 A HA 0.069 4.424 4.320 0.059 0.000 0.260 34 A C 0.965 178.603 177.584 0.090 0.000 1.608 34 A CA 0.174 52.245 52.037 0.057 0.000 0.834 34 A CB 0.197 19.213 19.000 0.027 0.000 1.526 34 A HN 0.118 8.293 8.150 0.043 0.000 0.578 35 Q N -3.364 116.478 119.800 0.069 0.000 2.373 35 Q HA -0.035 4.439 4.340 0.224 0.000 0.210 35 Q C -0.006 175.979 176.000 -0.024 0.000 0.913 35 Q CA 1.531 57.384 55.803 0.084 0.000 0.911 35 Q CB 0.436 29.179 28.738 0.008 0.000 1.040 35 Q HN 0.160 8.450 8.270 0.034 0.000 0.521 36 S N 0.030 115.703 115.700 -0.045 0.000 2.622 36 S HA -0.007 4.404 4.470 -0.099 0.000 0.236 36 S C -0.357 174.238 174.600 -0.007 0.000 0.956 36 S CA -0.461 57.702 58.200 -0.061 0.000 0.971 36 S CB -0.351 62.803 63.200 -0.075 0.000 0.782 36 S HN -0.274 8.020 8.310 -0.027 0.000 0.468 37 A N 3.085 125.924 122.820 0.032 0.000 2.438 37 A HA 0.239 4.579 4.320 0.033 0.000 0.280 37 A C -0.446 177.173 177.584 0.059 0.000 1.160 37 A CA -1.798 50.268 52.037 0.049 0.000 0.821 37 A CB -0.146 18.898 19.000 0.074 0.000 1.101 37 A HN -0.295 7.784 8.150 0.049 0.101 0.515 38 P HA -0.129 4.319 4.420 0.046 0.000 0.225 38 P C -0.666 176.676 177.300 0.071 0.000 1.148 38 P CA 1.354 64.483 63.100 0.048 0.000 0.779 38 P CB 0.338 32.057 31.700 0.032 0.000 0.780 39 L N -3.434 117.837 121.223 0.080 0.000 2.307 39 L HA 0.072 4.474 4.340 0.103 0.000 0.211 39 L C 0.041 176.990 176.870 0.132 0.000 1.099 39 L CA -0.575 54.326 54.840 0.101 0.000 0.816 39 L CB 0.349 42.463 42.059 0.092 0.000 0.952 39 L HN -0.317 7.903 8.230 0.071 0.052 0.455 40 R N 1.725 122.307 120.500 0.136 0.000 2.816 40 R HA -0.207 4.251 4.340 0.197 0.000 0.344 40 R C -1.091 175.323 176.300 0.189 0.000 1.065 40 R CA 0.260 56.466 56.100 0.176 0.000 0.995 40 R CB -2.085 28.322 30.300 0.178 0.000 0.984 40 R HN -0.611 7.619 8.270 0.116 0.109 0.435 41 V N -0.701 119.338 119.914 0.209 0.000 2.409 41 V HA 0.297 4.529 4.120 0.188 0.000 0.290 41 V C -1.703 174.533 176.094 0.238 0.000 1.017 41 V CA -3.218 59.203 62.300 0.202 0.000 0.841 41 V CB 0.748 32.678 31.823 0.178 0.000 1.003 41 V HN -0.343 7.980 8.190 0.222 0.000 0.426 42 Y N 9.913 130.247 120.300 0.057 0.000 2.724 42 Y HA 0.094 4.605 4.550 -0.065 0.000 0.332 42 Y C -1.183 174.722 175.900 0.010 0.000 1.276 42 Y CA -2.564 55.524 58.100 -0.020 0.000 1.597 42 Y CB -1.331 37.086 38.460 -0.072 0.000 1.584 42 Y HN -0.174 8.274 8.280 0.280 0.000 0.478 43 V N 7.182 127.015 119.914 -0.135 0.000 3.209 43 V HA -0.382 3.661 4.120 -0.128 0.000 0.305 43 V C -0.634 175.189 176.094 -0.452 0.000 1.127 43 V CA 1.405 63.594 62.300 -0.183 0.000 1.235 43 V CB 1.034 32.859 31.823 0.004 0.000 0.987 43 V HN -0.344 7.831 8.190 0.032 0.035 0.499 44 E N 5.169 125.167 120.200 -0.337 0.000 3.566 44 E HA 0.304 4.368 4.350 -0.582 -0.064 0.241 44 E C -0.909 175.492 176.600 -0.331 0.000 1.208 44 E CA 0.872 57.011 56.400 -0.435 0.000 1.773 44 E CB 3.007 32.486 29.700 -0.370 0.000 1.818 44 E HN 0.080 8.308 8.360 -0.219 0.000 0.865 45 E N -0.193 119.899 120.200 -0.180 0.000 2.263 45 E HA 0.324 4.742 4.350 -0.049 -0.098 0.264 45 E C -2.035 174.550 176.600 -0.025 0.000 0.923 45 E CA -1.437 54.917 56.400 -0.077 0.000 0.802 45 E CB 3.534 33.185 29.700 -0.083 0.000 1.228 45 E HN -0.484 7.774 8.360 -0.170 0.000 0.417 46 L N 0.095 121.356 121.223 0.064 0.000 2.513 46 L HA 0.468 4.865 4.340 -0.108 -0.123 0.261 46 L C -2.315 174.563 176.870 0.012 0.000 0.945 46 L CA -0.731 54.085 54.840 -0.041 0.000 0.848 46 L CB 4.168 46.078 42.059 -0.248 0.000 1.334 46 L HN 0.002 8.324 8.230 0.154 0.000 0.407 47 K N 0.785 121.150 120.400 -0.058 0.000 2.592 47 K HA 0.470 4.924 4.320 -0.003 -0.136 0.259 47 K C -3.117 173.443 176.600 -0.066 0.000 0.937 47 K CA -1.918 54.350 56.287 -0.031 0.000 0.874 47 K CB 4.482 36.979 32.500 -0.005 0.000 1.339 47 K HN 0.089 8.272 8.250 -0.111 0.000 0.425 48 P HA 0.241 4.699 4.420 -0.082 -0.087 0.277 48 P C -0.760 176.525 177.300 -0.026 0.000 1.276 48 P CA -0.522 62.547 63.100 -0.052 0.000 0.788 48 P CB 1.161 32.844 31.700 -0.028 0.000 1.114 49 T N -3.777 110.770 114.554 -0.011 0.000 2.918 49 T HA 0.562 4.906 4.350 -0.009 0.000 0.286 49 T C -1.257 173.446 174.700 0.006 0.000 1.026 49 T CA -3.758 58.340 62.100 -0.004 0.000 1.031 49 T CB 0.678 69.544 68.868 -0.004 0.000 1.046 49 T HN 0.417 8.654 8.240 -0.004 0.000 0.479 50 P HA 0.028 4.452 4.420 0.007 0.000 0.235 50 P C -1.315 175.990 177.300 0.009 0.000 1.720 50 P CA 0.942 64.045 63.100 0.006 0.000 1.003 50 P CB -1.370 30.331 31.700 0.002 0.000 1.968 51 E N -1.583 118.626 120.200 0.016 0.000 1.833 51 E HA 0.024 4.382 4.350 0.014 0.000 0.220 51 E C -0.240 176.377 176.600 0.029 0.000 1.055 51 E CA 0.525 56.935 56.400 0.018 0.000 1.368 51 E CB 2.274 31.983 29.700 0.014 0.000 4.088 51 E HN 0.576 8.876 8.360 0.020 0.072 0.925 52 G N -0.664 108.162 108.800 0.044 0.000 3.382 52 G HA2 -0.160 3.851 3.960 0.086 0.000 0.214 52 G HA3 -0.160 3.838 3.960 0.062 0.000 0.214 52 G C -0.643 174.333 174.900 0.126 0.000 1.025 52 G CA 0.068 45.214 45.100 0.077 0.000 0.869 52 G HN -0.441 7.872 8.290 0.038 0.000 0.458 53 D N 1.903 122.354 120.400 0.086 0.000 2.390 53 D HA -0.048 4.797 4.640 0.156 -0.111 0.236 53 D C -1.221 175.103 176.300 0.040 0.000 1.189 53 D CA 1.423 55.477 54.000 0.090 0.000 0.887 53 D CB 0.599 41.422 40.800 0.039 0.000 1.198 53 D HN -0.464 7.939 8.370 0.055 0.000 0.444 54 L N 0.767 121.975 121.223 -0.024 0.000 2.319 54 L HA 0.459 4.709 4.340 -0.151 0.000 0.281 54 L C -2.084 174.683 176.870 -0.171 0.000 1.005 54 L CA -1.023 53.705 54.840 -0.186 0.000 0.828 54 L CB 2.777 44.529 42.059 -0.513 0.000 1.227 54 L HN 0.468 8.582 8.230 0.024 0.131 0.415 55 E N 7.038 127.154 120.200 -0.139 0.000 2.316 55 E HA 0.414 4.924 4.350 -0.103 -0.221 0.275 55 E C -0.951 175.553 176.600 -0.160 0.000 1.029 55 E CA -0.557 55.772 56.400 -0.119 0.000 0.871 55 E CB 1.197 30.849 29.700 -0.079 0.000 1.022 55 E HN -0.021 8.265 8.360 -0.122 0.000 0.418 56 I N 5.593 126.071 120.570 -0.153 0.000 2.437 56 I HA 0.171 4.218 4.170 -0.204 0.000 0.279 56 I C -1.411 174.635 176.117 -0.119 0.000 1.028 56 I CA -2.591 58.603 61.300 -0.177 0.000 1.142 56 I CB -0.168 37.694 38.000 -0.230 0.000 1.266 56 I HN 0.114 8.315 8.210 -0.125 -0.066 0.461 57 L N 9.577 130.736 121.223 -0.107 0.000 2.282 57 L HA 0.273 4.714 4.340 -0.065 -0.140 0.287 57 L C -2.073 174.744 176.870 -0.089 0.000 1.075 57 L CA -0.532 54.259 54.840 -0.083 0.000 0.839 57 L CB 0.087 42.100 42.059 -0.078 0.000 1.219 57 L HN -0.014 8.146 8.230 -0.117 0.000 0.434 58 L N 3.823 125.011 121.223 -0.058 0.000 2.271 58 L HA 0.435 4.720 4.340 -0.092 0.000 0.265 58 L C -1.271 175.602 176.870 0.004 0.000 1.013 58 L CA -1.608 53.208 54.840 -0.040 0.000 0.820 58 L CB 3.120 45.182 42.059 0.005 0.000 1.352 58 L HN 0.574 8.778 8.230 -0.043 0.000 0.443 59 Q N -0.871 118.965 119.800 0.060 0.000 2.347 59 Q HA 0.383 4.943 4.340 0.101 -0.159 0.265 59 Q C -1.094 175.019 176.000 0.189 0.000 1.024 59 Q CA -0.824 55.063 55.803 0.141 0.000 0.731 59 Q CB 2.214 31.097 28.738 0.241 0.000 1.245 59 Q HN -0.137 8.048 8.270 0.059 0.120 0.472 60 K N 4.694 125.191 120.400 0.162 0.000 2.280 60 K HA 0.437 4.885 4.320 0.214 0.000 0.234 60 K C -2.342 174.414 176.600 0.260 0.000 1.028 60 K CA -2.042 54.362 56.287 0.196 0.000 0.882 60 K CB 3.901 36.494 32.500 0.155 0.000 1.194 60 K HN 0.498 8.827 8.250 0.132 0.000 0.458 61 W N 1.338 122.671 121.300 0.056 0.000 2.291 61 W HA 0.223 4.909 4.660 0.043 0.000 0.312 61 W C -0.345 176.194 176.519 0.034 0.000 1.061 61 W CA -2.591 54.780 57.345 0.043 0.000 1.296 61 W CB -0.254 29.229 29.460 0.037 0.000 1.223 61 W HN 0.457 8.854 8.180 0.362 0.000 0.421 62 E N 6.702 127.146 120.200 0.406 0.000 2.006 62 E HA -0.256 4.142 4.350 0.080 0.000 0.192 62 E C 0.013 176.582 176.600 -0.051 0.000 0.993 62 E CA 2.416 58.903 56.400 0.145 0.000 0.808 62 E CB 0.795 30.587 29.700 0.154 0.000 0.764 62 E HN 0.107 8.777 8.360 0.517 0.000 0.449 63 N N -6.399 112.303 118.700 0.003 0.000 2.454 63 N HA -0.059 4.281 4.740 -0.666 0.000 0.321 63 N C -1.157 174.481 175.510 0.213 0.000 0.690 63 N CA 1.396 54.327 53.050 -0.199 0.000 0.556 63 N CB 0.854 39.279 38.487 -0.103 0.000 2.430 63 N HN -0.116 8.479 8.380 0.360 0.000 1.189 64 D N -1.043 119.571 120.400 0.356 0.000 2.597 64 D HA 0.118 4.986 4.640 0.379 0.000 0.261 64 D C -0.984 175.512 176.300 0.326 0.000 1.023 64 D CA 1.439 55.643 54.000 0.340 0.000 0.927 64 D CB 1.141 42.041 40.800 0.166 0.000 1.168 64 D HN 0.093 8.625 8.370 0.271 0.000 0.491 65 E N -1.417 118.945 120.200 0.271 0.000 2.369 65 E HA 0.303 4.673 4.350 0.034 0.000 0.270 65 E C -1.452 175.233 176.600 0.142 0.000 0.909 65 E CA -1.159 55.315 56.400 0.124 0.000 0.775 65 E CB 3.788 33.535 29.700 0.079 0.000 1.270 65 E HN -0.549 7.979 8.360 0.279 0.000 0.445 66 c N -0.264 118.346 118.600 0.017 0.000 2.644 66 c HA 0.409 5.158 4.570 0.115 -0.110 0.417 66 c C -0.099 174.044 174.090 0.088 0.000 1.304 66 c CA -1.938 54.421 56.329 0.049 0.000 2.035 66 c CB -0.839 41.663 42.510 -0.013 0.000 2.673 66 c HN 0.369 8.572 8.230 -0.046 0.000 0.602 67 A N 3.426 126.315 122.820 0.114 0.000 2.515 67 A HA 0.378 4.738 4.320 0.066 0.000 0.296 67 A C -2.016 175.614 177.584 0.077 0.000 1.094 67 A CA -1.190 50.899 52.037 0.086 0.000 0.718 67 A CB 2.828 21.881 19.000 0.088 0.000 1.307 67 A HN 0.622 8.859 8.150 0.146 0.000 0.408 68 Q N -0.455 119.374 119.800 0.048 0.000 2.256 68 Q HA 0.694 5.244 4.340 0.040 -0.186 0.232 68 Q C -0.274 175.742 176.000 0.027 0.000 0.965 68 Q CA -0.946 54.876 55.803 0.032 0.000 0.908 68 Q CB 1.493 30.235 28.738 0.007 0.000 1.209 68 Q HN 0.171 8.465 8.270 0.040 0.000 0.489 69 K N 1.120 121.529 120.400 0.014 0.000 2.613 69 K HA 0.260 4.586 4.320 0.010 0.000 0.248 69 K C -1.714 174.876 176.600 -0.017 0.000 0.959 69 K CA -0.832 55.459 56.287 0.008 0.000 0.855 69 K CB 2.420 34.933 32.500 0.022 0.000 1.143 69 K HN 0.609 8.775 8.250 0.006 0.088 0.437 70 K N 6.121 126.509 120.400 -0.021 0.000 2.264 70 K HA 0.340 4.848 4.320 -0.050 -0.218 0.277 70 K C -0.353 176.223 176.600 -0.040 0.000 1.067 70 K CA -1.067 55.198 56.287 -0.037 0.000 0.900 70 K CB -0.036 32.445 32.500 -0.031 0.000 1.124 70 K HN 0.290 8.533 8.250 -0.012 0.000 0.469 71 I N 4.725 125.259 120.570 -0.061 0.000 2.342 71 I HA -0.003 4.141 4.170 -0.042 0.000 0.291 71 I C 0.019 176.098 176.117 -0.065 0.000 1.010 71 I CA -0.458 60.805 61.300 -0.062 0.000 1.308 71 I CB 0.982 38.929 38.000 -0.087 0.000 1.400 71 I HN 0.138 8.192 8.210 -0.077 0.110 0.488 72 I N 7.455 128.001 120.570 -0.040 0.000 2.204 72 I HA 0.008 4.156 4.170 -0.037 0.000 0.285 72 I C -0.013 176.095 176.117 -0.015 0.000 1.112 72 I CA -2.589 58.694 61.300 -0.029 0.000 1.502 72 I CB -2.764 35.228 38.000 -0.014 0.000 1.499 72 I HN 0.603 8.795 8.210 -0.031 0.000 0.661 73 A N 5.816 128.617 122.820 -0.031 0.000 2.548 73 A HA -0.014 4.543 4.320 0.024 -0.223 0.247 73 A C -0.647 176.998 177.584 0.101 0.000 1.067 73 A CA -0.047 52.002 52.037 0.019 0.000 0.757 73 A CB 0.692 19.665 19.000 -0.045 0.000 0.996 73 A HN -0.251 7.800 8.150 -0.071 0.056 0.504 74 E N 4.865 125.131 120.200 0.110 0.000 2.242 74 E HA 0.152 4.739 4.350 0.094 -0.181 0.275 74 E C -0.640 176.025 176.600 0.109 0.000 1.002 74 E CA -1.407 55.050 56.400 0.096 0.000 0.841 74 E CB 3.019 32.741 29.700 0.037 0.000 1.109 74 E HN 0.438 8.849 8.360 0.085 0.000 0.394 75 K N 4.939 125.370 120.400 0.051 0.000 2.249 75 K HA -0.013 4.097 4.320 -0.349 0.000 0.280 75 K C 0.314 176.822 176.600 -0.153 0.000 1.033 75 K CA 0.941 57.150 56.287 -0.130 0.000 0.946 75 K CB 0.669 33.124 32.500 -0.076 0.000 1.005 75 K HN 0.435 8.723 8.250 0.062 0.000 0.469 76 T N 3.956 118.362 114.554 -0.248 0.000 3.004 76 T HA 0.032 4.320 4.350 -0.103 0.000 0.243 76 T C 0.662 175.280 174.700 -0.136 0.000 1.020 76 T CA 1.303 63.309 62.100 -0.157 0.000 1.145 76 T CB 0.843 69.620 68.868 -0.152 0.000 0.876 76 T HN 0.503 8.488 8.240 -0.424 0.000 0.449 77 K N -2.346 117.947 120.400 -0.180 0.000 2.387 77 K HA 0.040 4.300 4.320 -0.099 0.000 0.166 77 K C -1.088 175.433 176.600 -0.132 0.000 2.438 77 K CA 0.650 56.865 56.287 -0.121 0.000 1.319 77 K CB 1.592 34.046 32.500 -0.078 0.000 2.710 77 K HN -0.027 8.060 8.250 -0.271 0.000 0.450 78 I N 2.371 122.847 120.570 -0.156 0.000 2.342 78 I HA 0.388 4.513 4.170 -0.075 0.000 0.291 78 I C -1.796 174.199 176.117 -0.202 0.000 1.010 78 I CA -4.256 56.971 61.300 -0.121 0.000 1.308 78 I CB -0.837 37.125 38.000 -0.064 0.000 1.400 78 I HN -0.275 7.836 8.210 -0.166 0.000 0.488 79 P HA -0.039 4.346 4.420 -0.057 0.000 0.235 79 P C -1.797 175.603 177.300 0.166 0.000 1.670 79 P CA 0.506 63.618 63.100 0.019 0.000 1.017 79 P CB -2.142 29.627 31.700 0.115 0.000 1.945 80 A N -2.301 120.566 122.820 0.077 0.000 1.586 80 A HA 0.163 4.777 4.320 0.489 0.000 0.194 80 A C -1.352 176.386 177.584 0.256 0.000 1.991 80 A CA 0.960 53.170 52.037 0.289 0.000 1.590 80 A CB 2.082 21.174 19.000 0.155 0.000 1.564 80 A HN 0.572 8.452 8.150 -0.345 0.063 0.295 81 V N 1.650 121.521 119.914 -0.072 0.000 2.320 81 V HA 0.183 4.503 4.120 0.098 -0.141 0.265 81 V C -1.796 174.151 176.094 -0.246 0.000 1.048 81 V CA 0.159 62.427 62.300 -0.053 0.000 0.865 81 V CB -0.880 30.904 31.823 -0.065 0.000 1.043 81 V HN -0.646 7.431 8.190 -0.189 0.000 0.474 82 F N 7.841 127.770 119.950 -0.034 0.000 2.492 82 F HA 0.549 5.161 4.527 -0.036 -0.106 0.327 82 F C -0.902 174.868 175.800 -0.051 0.000 1.079 82 F CA -2.082 55.890 58.000 -0.047 0.000 0.967 82 F CB 3.469 42.428 39.000 -0.069 0.000 1.169 82 F HN 0.618 9.171 8.300 0.420 0.000 0.472 83 K N 1.030 121.499 120.400 0.115 0.000 2.159 83 K HA 1.001 5.560 4.320 0.039 -0.215 0.266 83 K C -0.411 176.216 176.600 0.045 0.000 0.975 83 K CA -1.019 55.298 56.287 0.051 0.000 0.865 83 K CB 1.912 34.422 32.500 0.016 0.000 1.087 83 K HN 0.296 8.611 8.250 0.109 0.000 0.446 84 I N -3.959 116.621 120.570 0.018 0.000 3.264 84 I HA 0.436 4.607 4.170 0.000 0.000 0.315 84 I C -1.975 174.141 176.117 -0.001 0.000 1.154 84 I CA -2.191 59.109 61.300 -0.001 0.000 0.962 84 I CB 3.792 41.776 38.000 -0.027 0.000 1.265 84 I HN 0.777 8.874 8.210 0.015 0.122 0.463 85 D N 0.015 120.412 120.400 -0.005 0.000 2.908 85 D HA 0.174 4.815 4.640 0.001 0.000 0.361 85 D C 0.176 176.476 176.300 -0.001 0.000 1.416 85 D CA -0.376 53.623 54.000 -0.001 0.000 0.796 85 D CB 0.434 41.234 40.800 -0.001 0.000 1.185 85 D HN 0.182 8.545 8.370 -0.011 0.000 0.451 86 A N 0.363 123.182 122.820 -0.001 0.000 1.859 86 A HA -0.233 4.087 4.320 0.001 0.000 0.218 86 A C -0.557 177.034 177.584 0.012 0.000 1.209 86 A CA 2.524 54.564 52.037 0.005 0.000 0.639 86 A CB -0.056 18.951 19.000 0.012 0.000 0.835 86 A HN 0.334 8.482 8.150 -0.003 0.000 0.450 87 L N -8.580 112.652 121.223 0.015 0.000 1.719 87 L HA 0.119 4.465 4.340 0.011 0.000 0.119 87 L C -0.214 176.663 176.870 0.012 0.000 1.421 87 L CA 0.593 55.442 54.840 0.014 0.000 1.093 87 L CB -0.023 42.048 42.059 0.019 0.000 2.237 87 L HN -0.397 7.843 8.230 0.016 0.000 0.465 88 N N -0.583 118.127 118.700 0.017 0.000 2.564 88 N HA -0.106 4.640 4.740 0.010 0.000 0.202 88 N C 0.230 175.749 175.510 0.015 0.000 1.052 88 N CA -0.472 52.586 53.050 0.014 0.000 0.872 88 N CB 0.049 38.546 38.487 0.016 0.000 1.303 88 N HN -0.006 8.388 8.380 0.022 0.000 0.440 89 E N 0.014 120.227 120.200 0.021 0.000 2.683 89 E HA -0.102 4.259 4.350 0.020 0.000 0.266 89 E C -0.605 176.003 176.600 0.013 0.000 1.434 89 E CA 0.862 57.275 56.400 0.022 0.000 1.137 89 E CB 0.663 30.385 29.700 0.036 0.000 0.992 89 E HN -0.411 7.966 8.360 0.027 0.000 0.607 90 N N -5.696 113.010 118.700 0.010 0.000 2.323 90 N HA 0.152 5.174 4.740 0.005 -0.279 0.318 90 N C -0.389 175.124 175.510 0.005 0.000 0.772 90 N CA 0.545 53.598 53.050 0.005 0.000 0.619 90 N CB 2.301 40.788 38.487 0.000 0.000 2.293 90 N HN -0.244 8.144 8.380 0.014 0.000 1.086 91 K N 1.713 122.113 120.400 0.001 0.000 2.185 91 K HA 0.387 4.709 4.320 0.004 0.000 0.269 91 K C -2.075 174.534 176.600 0.016 0.000 0.987 91 K CA 0.058 56.343 56.287 -0.004 0.000 0.865 91 K CB 2.506 34.982 32.500 -0.040 0.000 1.090 91 K HN -0.563 7.686 8.250 -0.001 0.000 0.450 92 V N 5.069 125.008 119.914 0.043 0.000 2.447 92 V HA 0.613 4.977 4.120 0.087 -0.192 0.292 92 V C -1.843 174.324 176.094 0.121 0.000 1.021 92 V CA -1.251 61.092 62.300 0.072 0.000 0.850 92 V CB 2.232 34.058 31.823 0.004 0.000 1.005 92 V HN 0.478 8.701 8.190 0.054 0.000 0.426 93 L N 7.282 128.579 121.223 0.122 0.000 2.309 93 L HA 0.596 5.237 4.340 0.174 -0.197 0.282 93 L C -0.452 176.537 176.870 0.198 0.000 1.036 93 L CA -1.473 53.456 54.840 0.148 0.000 0.806 93 L CB 1.563 43.677 42.059 0.091 0.000 1.220 93 L HN 0.040 8.337 8.230 0.112 0.000 0.429 94 V N 3.652 123.688 119.914 0.203 0.000 2.368 94 V HA -0.044 4.208 4.120 0.221 0.000 0.266 94 V C -0.540 175.649 176.094 0.158 0.000 1.045 94 V CA 0.463 62.873 62.300 0.183 0.000 0.899 94 V CB -0.202 31.706 31.823 0.143 0.000 1.006 94 V HN -0.186 8.137 8.190 0.221 0.000 0.470 95 L N 6.130 127.445 121.223 0.154 0.000 1.921 95 L HA -0.204 4.203 4.340 0.111 0.000 0.219 95 L C 0.342 177.272 176.870 0.101 0.000 1.081 95 L CA 2.866 57.775 54.840 0.114 0.000 0.771 95 L CB 0.130 42.242 42.059 0.089 0.000 0.888 95 L HN 0.126 8.384 8.230 0.185 0.083 0.433 96 D N -7.479 112.989 120.400 0.113 0.000 2.665 96 D HA 0.287 4.975 4.640 0.079 0.000 0.287 96 D C -1.965 174.435 176.300 0.167 0.000 1.266 96 D CA -0.450 53.618 54.000 0.113 0.000 0.830 96 D CB 3.580 44.449 40.800 0.114 0.000 1.356 96 D HN -0.727 7.722 8.370 0.131 0.000 0.437 97 T N -0.825 113.812 114.554 0.139 0.000 3.003 97 T HA 0.097 4.787 4.350 0.425 -0.085 0.354 97 T C -2.085 172.564 174.700 -0.086 0.000 1.651 97 T CA -0.145 62.054 62.100 0.166 0.000 1.103 97 T CB 1.343 70.280 68.868 0.114 0.000 1.450 97 T HN 0.003 8.282 8.240 0.064 0.000 0.484 98 D N 7.837 128.121 120.400 -0.193 0.000 2.491 98 D HA 0.261 4.707 4.640 -0.323 0.000 0.228 98 D C -0.179 176.060 176.300 -0.102 0.000 1.183 98 D CA -0.396 53.422 54.000 -0.302 0.000 0.827 98 D CB 0.602 41.114 40.800 -0.480 0.000 0.989 98 D HN 0.191 8.427 8.370 -0.223 0.000 0.494 99 Y N -3.293 117.090 120.300 0.139 0.000 2.720 99 Y HA -0.642 4.141 4.550 0.389 0.000 0.481 99 Y C -0.962 174.987 175.900 0.082 0.000 1.080 99 Y CA 3.275 61.502 58.100 0.211 0.000 2.975 99 Y CB -1.913 36.603 38.460 0.093 0.000 1.020 99 Y HN -0.269 7.908 8.280 -0.015 0.094 0.585 100 K N 0.324 120.795 120.400 0.118 0.000 2.805 100 K HA 0.132 4.318 4.320 -0.223 0.000 0.227 100 K C -0.907 175.602 176.600 -0.151 0.000 1.207 100 K CA 0.090 56.324 56.287 -0.089 0.000 1.153 100 K CB -0.931 31.538 32.500 -0.051 0.000 1.688 100 K HN 0.162 8.483 8.250 0.176 0.035 0.467 101 K N -3.784 116.490 120.400 -0.209 0.000 3.179 101 K HA 0.056 4.284 4.320 -0.155 0.000 0.217 101 K C -2.187 174.353 176.600 -0.101 0.000 2.086 101 K CA 0.486 56.611 56.287 -0.270 0.000 1.488 101 K CB 3.098 35.248 32.500 -0.583 0.000 2.388 101 K HN -0.444 7.646 8.250 -0.174 0.057 0.586 102 Y N -6.809 113.635 120.300 0.240 0.000 2.852 102 Y HA 0.651 5.549 4.550 0.414 -0.100 0.350 102 Y C -2.967 173.236 175.900 0.503 0.000 1.272 102 Y CA -1.593 56.725 58.100 0.363 0.000 1.086 102 Y CB 1.811 40.400 38.460 0.216 0.000 1.408 102 Y HN -0.734 7.393 8.280 -0.255 0.000 0.447 103 L N -1.226 120.412 121.223 0.691 0.000 2.643 103 L HA 0.776 5.551 4.340 0.387 -0.202 0.257 103 L C -2.567 174.446 176.870 0.239 0.000 0.922 103 L CA 0.038 55.093 54.840 0.358 0.000 0.909 103 L CB 3.908 45.930 42.059 -0.062 0.000 1.424 103 L HN 0.708 9.214 8.230 0.615 0.094 0.422 104 L N 1.429 122.771 121.223 0.198 0.000 2.381 104 L HA 1.018 5.589 4.340 0.065 -0.192 0.268 104 L C -1.232 175.740 176.870 0.170 0.000 0.997 104 L CA -1.828 53.101 54.840 0.149 0.000 0.818 104 L CB 2.501 44.693 42.059 0.221 0.000 1.310 104 L HN 0.665 9.014 8.230 0.198 0.000 0.416 105 F N -1.406 118.600 119.950 0.093 0.000 2.626 105 F HA 0.730 5.469 4.527 0.053 -0.180 0.311 105 F C -2.471 173.375 175.800 0.077 0.000 1.088 105 F CA -2.388 55.644 58.000 0.053 0.000 0.949 105 F CB 2.592 41.585 39.000 -0.011 0.000 1.322 105 F HN 0.088 8.146 8.300 -0.404 0.000 0.461 106 c N -0.177 118.621 118.600 0.330 0.000 2.848 106 c HA 0.901 5.733 4.570 0.125 -0.187 0.317 106 c C -1.429 172.818 174.090 0.262 0.000 1.260 106 c CA -1.728 54.726 56.329 0.209 0.000 1.656 106 c CB 4.122 46.693 42.510 0.102 0.000 2.174 106 c HN 0.642 9.083 8.230 0.351 0.000 0.479 107 M N 0.621 120.329 119.600 0.179 0.000 2.457 107 M HA 0.832 5.565 4.480 0.114 -0.185 0.300 107 M C -2.255 174.082 176.300 0.062 0.000 1.141 107 M CA -0.962 54.417 55.300 0.131 0.000 0.901 107 M CB 4.469 37.168 32.600 0.165 0.000 1.687 107 M HN 0.554 8.927 8.290 0.139 0.000 0.449 108 E N -1.080 119.136 120.200 0.026 0.000 2.390 108 E HA 0.488 5.004 4.350 0.014 -0.158 0.277 108 E C -2.672 173.928 176.600 -0.001 0.000 0.939 108 E CA -2.004 54.397 56.400 0.001 0.000 0.769 108 E CB 4.353 34.029 29.700 -0.041 0.000 1.251 108 E HN 0.485 8.859 8.360 0.025 0.000 0.450 109 N N 1.124 119.824 118.700 -0.000 0.000 2.372 109 N HA 0.234 4.974 4.740 0.000 0.000 0.291 109 N C -0.177 175.329 175.510 -0.007 0.000 1.024 109 N CA -1.115 51.934 53.050 0.000 0.000 0.873 109 N CB 2.305 40.796 38.487 0.007 0.000 1.206 109 N HN 0.248 8.629 8.380 0.002 0.000 0.486 110 S N 5.785 121.479 115.700 -0.008 0.000 3.716 110 S HA -0.070 4.392 4.470 -0.014 0.000 0.254 110 S C -0.878 173.720 174.600 -0.004 0.000 1.209 110 S CA 0.954 59.148 58.200 -0.009 0.000 1.026 110 S CB -1.557 61.638 63.200 -0.009 0.000 1.625 110 S HN 0.548 8.854 8.310 -0.007 0.000 0.500 111 A N 4.581 127.400 122.820 -0.002 0.000 2.166 111 A HA 0.008 4.329 4.320 0.002 0.000 0.178 111 A C -1.193 176.393 177.584 0.004 0.000 2.314 111 A CA 0.600 52.638 52.037 0.001 0.000 1.535 111 A CB 1.557 20.558 19.000 0.002 0.000 1.347 111 A HN 0.440 8.551 8.150 -0.003 0.037 0.351 112 E N -1.414 118.788 120.200 0.004 0.000 2.956 112 E HA 0.354 4.709 4.350 0.009 0.000 0.353 112 E C -2.526 174.080 176.600 0.009 0.000 1.131 112 E CA -2.309 54.096 56.400 0.008 0.000 0.851 112 E CB 1.474 31.179 29.700 0.009 0.000 1.500 112 E HN -0.579 7.782 8.360 0.003 0.000 0.384 113 P HA -0.310 4.110 4.420 -0.001 0.000 0.214 113 P C 0.688 177.997 177.300 0.016 0.000 1.163 113 P CA 2.697 65.799 63.100 0.004 0.000 0.889 113 P CB 0.471 32.167 31.700 -0.005 0.000 0.790 114 E N -5.887 114.326 120.200 0.022 0.000 2.273 114 E HA -0.354 4.017 4.350 0.034 0.000 0.198 114 E C 1.046 177.667 176.600 0.036 0.000 1.002 114 E CA 2.454 58.873 56.400 0.032 0.000 0.828 114 E CB -1.486 28.234 29.700 0.032 0.000 0.747 114 E HN 0.362 8.734 8.360 0.020 0.000 0.491 115 Q N -2.568 117.248 119.800 0.027 0.000 2.373 115 Q HA 0.039 4.396 4.340 0.028 0.000 0.210 115 Q C 0.723 176.738 176.000 0.024 0.000 0.913 115 Q CA 1.124 56.941 55.803 0.024 0.000 0.911 115 Q CB 1.114 29.861 28.738 0.015 0.000 1.040 115 Q HN -0.418 7.692 8.270 0.022 0.173 0.521 116 S N -0.797 114.917 115.700 0.024 0.000 2.588 116 S HA 0.117 4.605 4.470 0.031 0.000 0.245 116 S C -1.300 173.321 174.600 0.035 0.000 1.021 116 S CA -0.527 57.689 58.200 0.028 0.000 1.006 116 S CB 0.712 63.925 63.200 0.021 0.000 0.830 116 S HN -0.212 7.981 8.310 0.021 0.129 0.468 117 L N 3.332 124.577 121.223 0.037 0.000 2.260 117 L HA 0.722 5.325 4.340 0.036 -0.241 0.289 117 L C -2.093 174.808 176.870 0.052 0.000 1.057 117 L CA -0.663 54.200 54.840 0.040 0.000 0.811 117 L CB 1.138 43.218 42.059 0.034 0.000 1.184 117 L HN -0.287 7.887 8.230 0.037 0.077 0.429 118 V N 6.123 126.074 119.914 0.061 0.000 2.817 118 V HA 0.506 4.812 4.120 0.062 -0.149 0.303 118 V C -2.610 173.516 176.094 0.054 0.000 1.151 118 V CA -1.659 60.680 62.300 0.066 0.000 0.929 118 V CB 2.841 34.712 31.823 0.079 0.000 1.030 118 V HN -0.040 8.189 8.190 0.066 0.000 0.427 119 c N 7.984 126.610 118.600 0.042 0.000 2.454 119 c HA 0.766 5.472 4.570 -0.077 -0.182 0.336 119 c C -1.690 172.382 174.090 -0.029 0.000 1.189 119 c CA -1.775 54.555 56.329 0.001 0.000 1.877 119 c CB 3.704 46.245 42.510 0.052 0.000 2.348 119 c HN 0.671 8.942 8.230 0.068 0.000 0.508 120 Q N -0.263 119.347 119.800 -0.318 0.000 2.359 120 Q HA 0.639 4.984 4.340 -0.212 -0.133 0.274 120 Q C -1.701 174.076 176.000 -0.373 0.000 1.074 120 Q CA -1.440 54.121 55.803 -0.403 0.000 0.810 120 Q CB 4.451 32.806 28.738 -0.637 0.000 1.342 120 Q HN 0.807 8.766 8.270 -0.519 0.000 0.427 121 C N 3.370 122.400 119.300 -0.450 0.000 2.295 121 C HA 0.303 4.670 4.460 -0.154 0.000 0.331 121 C C -2.262 172.678 174.990 -0.084 0.000 1.280 121 C CA -1.969 56.827 59.018 -0.371 0.000 1.746 121 C CB 1.195 28.410 27.740 -0.875 0.000 2.328 121 C HN 0.580 8.519 8.230 -0.486 0.000 0.521 122 L N 9.067 130.348 121.223 0.096 0.000 2.349 122 L HA 0.741 5.435 4.340 0.217 -0.223 0.278 122 L C -1.042 176.070 176.870 0.403 0.000 0.996 122 L CA -0.793 54.203 54.840 0.260 0.000 0.825 122 L CB 1.928 44.175 42.059 0.315 0.000 1.243 122 L HN 1.109 9.309 8.230 0.122 0.103 0.412 123 V N 2.782 122.905 119.914 0.348 0.000 3.134 123 V HA 0.235 4.590 4.120 0.393 0.000 0.313 123 V C 0.736 176.992 176.094 0.270 0.000 1.069 123 V CA -1.306 61.192 62.300 0.330 0.000 1.048 123 V CB 1.173 33.138 31.823 0.236 0.000 1.119 123 V HN 1.073 9.352 8.190 0.305 0.094 0.461 124 R N 1.295 121.863 120.500 0.112 0.000 2.090 124 R HA -0.209 3.878 4.340 -0.422 0.000 0.228 124 R C -0.079 176.237 176.300 0.027 0.000 1.110 124 R CA 2.586 58.608 56.100 -0.130 0.000 0.973 124 R CB 0.759 30.953 30.300 -0.176 0.000 0.869 124 R HN 0.158 8.517 8.270 0.149 0.000 0.440 125 T N -6.549 108.082 114.554 0.129 0.000 3.870 125 T HA 0.181 4.724 4.350 0.322 0.000 0.278 125 T C -1.999 172.682 174.700 -0.032 0.000 0.880 125 T CA 0.466 62.636 62.100 0.118 0.000 1.182 125 T CB -1.566 67.328 68.868 0.044 0.000 1.010 125 T HN -0.260 8.046 8.240 0.110 0.000 0.424 126 P HA -0.152 4.243 4.420 -0.042 0.000 0.219 126 P C 0.506 177.797 177.300 -0.015 0.000 1.149 126 P CA 1.575 64.665 63.100 -0.017 0.000 0.835 126 P CB 0.060 31.773 31.700 0.020 0.000 0.778 127 E N -6.596 113.625 120.200 0.036 0.000 4.234 127 E HA -0.416 4.019 4.350 0.141 0.000 0.187 127 E C -0.211 176.436 176.600 0.077 0.000 1.237 127 E CA 2.597 59.040 56.400 0.072 0.000 2.362 127 E CB -1.020 28.686 29.700 0.010 0.000 1.813 127 E HN 0.305 8.666 8.360 0.076 0.045 0.402 128 V N 2.449 122.391 119.914 0.047 0.000 2.096 128 V HA 0.054 4.202 4.120 0.048 0.000 0.259 128 V C -1.143 174.974 176.094 0.039 0.000 1.420 128 V CA -0.943 61.383 62.300 0.043 0.000 1.336 128 V CB -1.948 29.893 31.823 0.031 0.000 1.394 128 V HN 0.031 8.180 8.190 0.024 0.055 0.494 129 D N 4.566 124.999 120.400 0.055 0.000 2.278 129 D HA 0.156 4.825 4.640 0.048 0.000 0.245 129 D C -0.103 176.234 176.300 0.061 0.000 1.052 129 D CA -1.308 52.730 54.000 0.063 0.000 0.834 129 D CB 3.042 43.897 40.800 0.092 0.000 1.194 129 D HN -0.729 7.636 8.370 0.066 0.045 0.481 130 D N 5.245 125.676 120.400 0.051 0.000 2.357 130 D HA -0.307 4.353 4.640 0.035 0.000 0.216 130 D C 1.356 177.690 176.300 0.057 0.000 0.973 130 D CA 3.012 57.039 54.000 0.045 0.000 0.912 130 D CB 0.089 40.912 40.800 0.039 0.000 0.900 130 D HN 0.593 8.991 8.370 0.046 0.000 0.501 131 E N -0.672 119.585 120.200 0.095 0.000 2.033 131 E HA -0.196 4.225 4.350 0.119 0.000 0.189 131 E C 1.542 178.153 176.600 0.020 0.000 0.979 131 E CA 2.571 59.058 56.400 0.144 0.000 0.802 131 E CB -0.580 29.291 29.700 0.285 0.000 0.763 131 E HN -0.475 8.093 8.360 0.106 -0.145 0.449 132 A N -0.781 122.051 122.820 0.021 0.000 2.015 132 A HA -0.185 3.731 4.320 -0.674 0.000 0.219 132 A C 2.080 179.602 177.584 -0.103 0.000 1.163 132 A CA 2.438 54.364 52.037 -0.186 0.000 0.646 132 A CB -0.533 18.479 19.000 0.020 0.000 0.806 132 A HN -0.491 7.739 8.150 0.133 0.000 0.448 133 L N -1.452 119.759 121.223 -0.020 0.000 2.049 133 L HA -0.303 4.057 4.340 0.032 0.000 0.203 133 L C 1.649 178.549 176.870 0.050 0.000 1.074 133 L CA 3.165 58.019 54.840 0.024 0.000 0.749 133 L CB -0.071 42.001 42.059 0.021 0.000 0.907 133 L HN -0.391 7.811 8.230 0.002 0.030 0.439 134 E N -0.954 119.257 120.200 0.017 0.000 2.023 134 E HA -0.488 3.875 4.350 0.021 0.000 0.196 134 E C 2.333 178.929 176.600 -0.006 0.000 1.003 134 E CA 3.481 59.888 56.400 0.013 0.000 0.809 134 E CB -0.165 29.544 29.700 0.016 0.000 0.755 134 E HN -0.641 7.726 8.360 0.012 0.000 0.449 135 K N -1.211 119.156 120.400 -0.054 0.000 2.009 135 K HA -0.323 3.966 4.320 -0.051 0.000 0.210 135 K C 2.009 178.574 176.600 -0.058 0.000 1.049 135 K CA 3.306 59.540 56.287 -0.089 0.000 0.929 135 K CB -0.209 32.145 32.500 -0.243 0.000 0.714 135 K HN -0.657 7.545 8.250 -0.080 0.000 0.440 136 F N -0.512 119.325 119.950 -0.189 0.000 2.192 136 F HA -0.397 4.054 4.527 -0.127 0.000 0.301 136 F C 1.842 177.591 175.800 -0.084 0.000 1.079 136 F CA 2.918 60.838 58.000 -0.132 0.000 1.303 136 F CB 0.061 38.986 39.000 -0.125 0.000 1.024 136 F HN -0.614 7.700 8.300 0.023 0.000 0.494 137 D N -1.579 118.826 120.400 0.009 0.000 2.213 137 D HA -0.195 4.387 4.640 -0.095 0.000 0.205 137 D C 1.992 178.230 176.300 -0.105 0.000 0.961 137 D CA 3.137 57.108 54.000 -0.049 0.000 0.853 137 D CB -0.035 40.780 40.800 0.027 0.000 0.967 137 D HN -0.377 7.905 8.370 0.081 0.137 0.496 138 K N -1.266 119.083 120.400 -0.084 0.000 2.228 138 K HA -0.133 4.149 4.320 -0.063 0.000 0.202 138 K C 1.460 177.998 176.600 -0.103 0.000 1.051 138 K CA 2.056 58.299 56.287 -0.074 0.000 0.960 138 K CB 0.157 32.631 32.500 -0.043 0.000 0.743 138 K HN -0.325 7.777 8.250 -0.062 0.110 0.458 139 A N -1.675 121.051 122.820 -0.156 0.000 2.030 139 A HA 0.009 4.263 4.320 -0.110 0.000 0.215 139 A C 1.257 178.704 177.584 -0.229 0.000 1.164 139 A CA 2.191 54.128 52.037 -0.168 0.000 0.697 139 A CB 0.331 19.234 19.000 -0.162 0.000 0.827 139 A HN 0.029 8.044 8.150 -0.178 0.028 0.457 140 L N -3.496 117.519 121.223 -0.345 0.000 2.585 140 L HA 0.087 4.261 4.340 -0.277 0.000 0.226 140 L C 1.629 178.381 176.870 -0.198 0.000 1.113 140 L CA 0.175 54.810 54.840 -0.342 0.000 0.876 140 L CB -0.607 41.093 42.059 -0.598 0.000 1.072 140 L HN -0.465 7.532 8.230 -0.389 0.000 0.468 141 K N -0.529 119.779 120.400 -0.154 0.000 2.442 141 K HA -0.276 3.989 4.320 -0.090 0.000 0.198 141 K C 0.666 177.220 176.600 -0.077 0.000 1.044 141 K CA 2.308 58.537 56.287 -0.097 0.000 0.948 141 K CB -0.158 32.298 32.500 -0.074 0.000 0.762 141 K HN -0.542 7.563 8.250 -0.167 0.045 0.472 142 A N -2.996 119.775 122.820 -0.081 0.000 2.140 142 A HA 0.102 4.392 4.320 -0.050 0.000 0.209 142 A C -0.288 177.264 177.584 -0.053 0.000 1.181 142 A CA 0.415 52.416 52.037 -0.059 0.000 0.824 142 A CB 0.737 19.706 19.000 -0.052 0.000 0.879 142 A HN -0.010 8.017 8.150 -0.101 0.062 0.480 143 L N -1.490 119.693 121.223 -0.067 0.000 2.544 143 L HA 0.485 4.807 4.340 -0.030 0.000 0.256 143 L C -1.915 174.925 176.870 -0.051 0.000 1.097 143 L CA -2.571 52.240 54.840 -0.049 0.000 0.812 143 L CB -1.265 40.763 42.059 -0.053 0.000 1.440 143 L HN -0.731 7.328 8.230 -0.093 0.116 0.496 144 P HA 0.145 4.536 4.420 -0.049 0.000 0.293 144 P C -1.736 175.544 177.300 -0.034 0.000 1.304 144 P CA -0.225 62.855 63.100 -0.035 0.000 0.767 144 P CB 0.492 32.187 31.700 -0.009 0.000 1.247 145 M N -4.118 115.459 119.600 -0.039 0.000 2.405 145 M HA 0.138 4.637 4.480 0.032 0.000 0.262 145 M C -2.081 174.196 176.300 -0.038 0.000 0.966 145 M CA 0.264 55.558 55.300 -0.010 0.000 0.840 145 M CB 0.631 33.221 32.600 -0.018 0.000 2.036 145 M HN -0.499 7.750 8.290 -0.068 0.000 0.520 146 H N 1.891 120.966 119.070 0.007 0.000 2.788 146 H HA 0.253 4.810 4.556 0.003 0.000 0.262 146 H C 0.024 175.355 175.328 0.005 0.000 0.968 146 H CA 0.998 57.049 56.048 0.005 0.000 1.218 146 H CB 3.002 32.769 29.762 0.007 0.000 1.443 146 H HN 0.245 8.616 8.280 0.151 0.000 0.478 147 I N -0.540 120.112 120.570 0.136 0.000 2.571 147 I HA 0.143 4.351 4.170 0.063 0.000 0.289 147 I C -2.600 173.543 176.117 0.044 0.000 1.115 147 I CA -0.757 60.587 61.300 0.074 0.000 1.045 147 I CB 2.613 40.648 38.000 0.059 0.000 1.238 147 I HN -0.510 7.779 8.210 0.131 0.000 0.424 148 R N 8.284 128.793 120.500 0.016 0.000 2.422 148 R HA 0.539 5.136 4.340 0.018 -0.246 0.307 148 R C -0.948 175.309 176.300 -0.071 0.000 1.004 148 R CA -1.027 55.075 56.100 0.003 0.000 0.882 148 R CB 1.132 31.455 30.300 0.039 0.000 1.164 148 R HN 0.175 8.451 8.270 0.010 0.000 0.489 149 L N 5.437 126.565 121.223 -0.157 0.000 2.343 149 L HA 0.326 4.528 4.340 -0.229 0.000 0.275 149 L C -0.558 176.071 176.870 -0.402 0.000 1.056 149 L CA -0.552 54.103 54.840 -0.309 0.000 0.804 149 L CB 1.838 43.621 42.059 -0.460 0.000 1.203 149 L HN 0.073 8.220 8.230 -0.138 0.000 0.440 150 S N 1.150 116.624 115.700 -0.377 0.000 2.542 150 S HA 0.139 4.571 4.470 -0.271 -0.125 0.245 150 S C -0.476 173.985 174.600 -0.232 0.000 1.325 150 S CA -1.588 56.450 58.200 -0.271 0.000 1.176 150 S CB 0.265 63.390 63.200 -0.125 0.000 1.045 150 S HN 0.049 8.165 8.310 -0.324 0.000 0.481 151 F N 5.073 125.011 119.950 -0.020 0.000 2.484 151 F HA -0.175 4.561 4.527 -0.030 -0.227 0.355 151 F C 0.234 176.022 175.800 -0.020 0.000 1.170 151 F CA 0.975 58.965 58.000 -0.017 0.000 1.025 151 F CB -1.532 37.477 39.000 0.014 0.000 1.107 151 F HN 0.135 8.180 8.300 -0.425 0.000 0.589 152 N N 5.253 124.016 118.700 0.105 0.000 2.354 152 N HA 0.075 4.843 4.740 0.046 0.000 0.246 152 N C -0.670 174.869 175.510 0.048 0.000 1.285 152 N CA 0.312 53.394 53.050 0.053 0.000 0.925 152 N CB 0.608 39.105 38.487 0.016 0.000 1.174 152 N HN -0.566 8.134 8.380 0.075 -0.275 0.478 153 P HA -0.221 4.195 4.420 -0.007 0.000 0.212 153 P C 1.069 178.358 177.300 -0.018 0.000 1.178 153 P CA 3.571 66.668 63.100 -0.004 0.000 0.915 153 P CB -0.069 31.625 31.700 -0.010 0.000 0.788 154 T N -6.722 107.821 114.554 -0.018 0.000 2.881 154 T HA -0.282 4.044 4.350 -0.040 0.000 0.270 154 T C 2.156 176.834 174.700 -0.037 0.000 1.068 154 T CA 3.391 65.473 62.100 -0.031 0.000 1.131 154 T CB -0.218 68.635 68.868 -0.025 0.000 0.871 154 T HN 0.048 8.281 8.240 -0.012 0.000 0.479 155 Q N 2.610 122.403 119.800 -0.012 0.000 1.984 155 Q HA -0.144 4.183 4.340 -0.022 0.000 0.196 155 Q C 2.432 178.412 176.000 -0.033 0.000 0.975 155 Q CA 2.826 58.630 55.803 0.001 0.000 0.827 155 Q CB -0.001 28.774 28.738 0.062 0.000 0.894 155 Q HN -0.175 7.956 8.270 0.003 0.141 0.438 156 L N -3.589 117.637 121.223 0.005 0.000 2.189 156 L HA -0.263 4.047 4.340 -0.198 -0.089 0.214 156 L C 1.727 178.495 176.870 -0.170 0.000 1.097 156 L CA 2.837 57.625 54.840 -0.086 0.000 0.764 156 L CB -0.520 41.547 42.059 0.013 0.000 0.900 156 L HN 0.453 8.609 8.230 0.065 0.114 0.436 157 E N -1.984 118.133 120.200 -0.138 0.000 2.076 157 E HA -0.270 3.956 4.350 -0.207 0.000 0.190 157 E C 0.316 176.760 176.600 -0.261 0.000 0.979 157 E CA 1.790 58.079 56.400 -0.184 0.000 0.807 157 E CB 0.387 30.021 29.700 -0.110 0.000 0.761 157 E HN -0.536 7.736 8.360 -0.088 0.036 0.454 158 E N -0.161 119.923 120.200 -0.194 0.000 2.003 158 E HA -0.107 4.129 4.350 -0.190 0.000 0.279 158 E C -0.875 175.582 176.600 -0.239 0.000 1.132 158 E CA 0.208 56.496 56.400 -0.187 0.000 0.888 158 E CB -0.388 29.241 29.700 -0.117 0.000 1.056 158 E HN -0.592 7.591 8.360 -0.143 0.092 0.399 159 Q N 2.372 121.993 119.800 -0.298 0.000 2.944 159 Q HA 0.047 4.237 4.340 -0.250 0.000 0.328 159 Q C -1.771 174.086 176.000 -0.239 0.000 0.810 159 Q CA -0.568 55.056 55.803 -0.298 0.000 0.847 159 Q CB 2.429 30.931 28.738 -0.393 0.000 1.408 159 Q HN -0.251 7.834 8.270 -0.307 0.000 0.484 160 c N 3.070 121.569 118.600 -0.168 0.000 2.619 160 c HA 0.061 4.587 4.570 -0.072 0.000 0.389 160 c C -0.370 173.844 174.090 0.206 0.000 1.314 160 c CA 0.530 56.829 56.329 -0.050 0.000 1.678 160 c CB -1.713 40.733 42.510 -0.108 0.000 2.398 160 c HN 0.357 8.459 8.230 -0.213 0.000 0.582 161 H N 5.950 124.994 119.070 -0.045 0.000 3.078 161 H HA 0.272 4.838 4.556 0.016 0.000 0.319 161 H C -1.280 174.044 175.328 -0.007 0.000 0.995 161 H CA -0.583 55.461 56.048 -0.007 0.000 1.417 161 H CB 1.220 30.980 29.762 -0.003 0.000 1.598 161 H HN 0.431 8.777 8.280 0.110 0.000 0.515 162 I N 0.000 120.593 120.570 0.038 0.000 2.984 162 I HA 0.000 4.186 4.170 0.027 0.000 0.288 162 I CA 0.000 61.308 61.300 0.014 0.000 1.566 162 I CB 0.000 38.007 38.000 0.012 0.000 1.214 162 I HN 0.000 8.212 8.210 0.003 0.000 0.494