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 2kg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLEEFSAGE QKTERMDKVG DALEEVLSKA LSQRTITVGV YEAAKLLNVD DATA SEQUENCE PDNVVLCLLA ADEDDDRDVA LQIHFTLIQA FCCENDINIL RVSNPGRLAE DATA SEQUENCE LLLLETDAGP AASEGAEQPP DLHCVLVTNP HSSQWKDPAL SQLICFCRES DATA SEQUENCE RYMDQWVPVI NLPER 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 T N 3.379 117.918 114.554 -0.025 0.000 3.066 2 T HA 0.284 4.614 4.350 -0.034 0.000 0.318 2 T C -0.939 173.728 174.700 -0.055 0.000 0.979 2 T CA 0.005 62.082 62.100 -0.037 0.000 1.025 2 T CB 0.834 69.680 68.868 -0.037 0.000 1.002 2 T HN -0.037 8.188 8.240 -0.025 0.000 0.453 3 L N 4.402 125.584 121.223 -0.067 0.000 2.492 3 L HA 0.319 4.595 4.340 -0.107 0.000 0.258 3 L C -0.339 176.433 176.870 -0.165 0.000 1.028 3 L CA 0.949 55.732 54.840 -0.095 0.000 0.900 3 L CB 1.050 43.076 42.059 -0.055 0.000 1.191 3 L HN 0.282 8.479 8.230 -0.056 0.000 0.459 4 E N 0.947 120.971 120.200 -0.292 0.000 2.660 4 E HA 0.046 3.981 4.350 -0.692 0.000 0.216 4 E C -1.200 174.793 176.600 -1.012 0.000 0.986 4 E CA -0.441 55.574 56.400 -0.642 0.000 1.037 4 E CB 0.630 30.053 29.700 -0.463 0.000 1.041 4 E HN 0.326 8.542 8.360 -0.240 0.000 0.480 5 E N 1.027 120.914 120.200 -0.523 0.000 2.220 5 E HA -0.021 4.122 4.350 -0.345 0.000 0.272 5 E C -0.447 176.034 176.600 -0.200 0.000 1.099 5 E CA 0.790 56.986 56.400 -0.340 0.000 0.907 5 E CB -0.302 29.311 29.700 -0.145 0.000 1.022 5 E HN -0.105 8.053 8.360 -0.337 0.000 0.428 6 F N 2.014 121.966 119.950 0.002 0.000 3.080 6 F HA 0.226 4.755 4.527 0.003 0.000 0.330 6 F C 0.106 175.908 175.800 0.002 0.000 1.280 6 F CA -1.605 56.397 58.000 0.002 0.000 0.953 6 F CB -0.529 38.472 39.000 0.002 0.000 1.521 6 F HN 0.174 8.406 8.300 -0.114 0.000 0.496 7 S N 1.026 116.901 115.700 0.291 0.000 2.552 7 S HA 0.457 5.065 4.470 0.230 0.000 0.289 7 S C -0.363 174.303 174.600 0.110 0.000 1.304 7 S CA 0.537 58.850 58.200 0.188 0.000 1.063 7 S CB 0.387 63.653 63.200 0.111 0.000 0.848 7 S HN 0.155 8.576 8.310 0.185 0.000 0.499 8 A N 3.369 126.234 122.820 0.074 0.000 2.602 8 A HA 0.854 5.198 4.320 0.040 0.000 0.290 8 A C -1.259 176.339 177.584 0.024 0.000 1.114 8 A CA -0.278 51.783 52.037 0.040 0.000 0.683 8 A CB 1.973 20.989 19.000 0.026 0.000 1.281 8 A HN 0.709 8.905 8.150 0.076 0.000 0.416 9 G N -0.639 108.170 108.800 0.015 0.000 2.358 9 G HA2 0.492 4.454 3.960 0.002 0.000 0.301 9 G HA3 0.492 4.457 3.960 0.009 0.000 0.301 9 G C -2.211 172.693 174.900 0.007 0.000 1.539 9 G CA -0.499 44.605 45.100 0.008 0.000 0.893 9 G HN 0.532 8.832 8.290 0.016 0.000 0.636 10 E N -0.220 119.981 120.200 0.003 0.000 2.366 10 E HA 0.522 4.875 4.350 0.005 0.000 0.278 10 E C -1.190 175.410 176.600 0.000 0.000 0.923 10 E CA -0.650 55.751 56.400 0.003 0.000 0.761 10 E CB 3.317 33.019 29.700 0.003 0.000 1.231 10 E HN 0.329 8.689 8.360 0.001 0.000 0.443 11 Q N 1.219 121.019 119.800 -0.000 0.000 2.565 11 Q HA 0.274 4.613 4.340 -0.002 0.000 0.294 11 Q C -1.821 174.179 176.000 -0.001 0.000 1.005 11 Q CA -0.644 55.157 55.803 -0.002 0.000 0.771 11 Q CB 2.277 31.012 28.738 -0.006 0.000 1.486 11 Q HN 0.168 8.439 8.270 0.001 0.000 0.422 12 K N -0.230 120.169 120.400 -0.001 0.000 3.146 12 K HA 0.353 4.675 4.320 0.003 0.000 0.168 12 K C -1.258 175.342 176.600 -0.000 0.000 1.075 12 K CA -0.162 56.126 56.287 0.001 0.000 0.843 12 K CB 0.466 32.968 32.500 0.003 0.000 1.002 12 K HN 0.145 8.393 8.250 -0.002 0.000 0.597 13 T N 0.729 115.281 114.554 -0.004 0.000 2.900 13 T HA 0.064 4.413 4.350 -0.002 0.000 0.303 13 T C -0.943 173.751 174.700 -0.011 0.000 1.142 13 T CA -0.582 61.514 62.100 -0.006 0.000 1.007 13 T CB 2.234 71.095 68.868 -0.011 0.000 1.156 13 T HN -0.325 7.912 8.240 -0.005 0.000 0.490 14 E N 3.012 123.207 120.200 -0.008 0.000 2.152 14 E HA 0.151 4.487 4.350 -0.022 0.000 0.285 14 E C -1.192 175.382 176.600 -0.044 0.000 1.043 14 E CA -0.425 55.966 56.400 -0.016 0.000 0.839 14 E CB 0.152 29.861 29.700 0.015 0.000 1.069 14 E HN 0.204 8.562 8.360 -0.003 0.000 0.399 15 R N 4.903 125.349 120.500 -0.091 0.000 2.707 15 R HA 0.185 4.453 4.340 -0.120 0.000 0.272 15 R C 0.114 176.267 176.300 -0.244 0.000 1.011 15 R CA -1.080 54.941 56.100 -0.131 0.000 0.893 15 R CB 3.082 33.331 30.300 -0.086 0.000 1.233 15 R HN 0.108 8.321 8.270 -0.096 0.000 0.464 16 M N 1.939 121.353 119.600 -0.309 0.000 2.073 16 M HA -0.343 3.617 4.480 -0.867 0.000 0.258 16 M C 1.470 177.581 176.300 -0.316 0.000 1.070 16 M CA 3.296 58.318 55.300 -0.463 0.000 1.103 16 M CB -0.759 31.650 32.600 -0.318 0.000 1.321 16 M HN 0.444 8.597 8.290 -0.228 0.000 0.405 17 D N -3.210 117.082 120.400 -0.179 0.000 2.178 17 D HA -0.265 4.311 4.640 -0.106 0.000 0.202 17 D C 1.827 178.066 176.300 -0.102 0.000 0.974 17 D CA 2.736 56.667 54.000 -0.115 0.000 0.841 17 D CB -1.413 39.342 40.800 -0.075 0.000 0.953 17 D HN 0.339 8.617 8.370 -0.153 0.000 0.478 18 K N -0.291 120.043 120.400 -0.110 0.000 2.209 18 K HA -0.183 4.104 4.320 -0.055 0.000 0.204 18 K C 2.248 178.802 176.600 -0.077 0.000 1.048 18 K CA 2.009 58.248 56.287 -0.080 0.000 0.940 18 K CB -0.458 31.999 32.500 -0.071 0.000 0.729 18 K HN -0.700 7.355 8.250 -0.131 0.116 0.451 19 V N -1.655 118.183 119.914 -0.125 0.000 2.287 19 V HA -0.433 3.671 4.120 -0.027 0.000 0.248 19 V C 1.788 177.864 176.094 -0.030 0.000 1.053 19 V CA 4.162 66.418 62.300 -0.074 0.000 1.027 19 V CB -0.419 31.319 31.823 -0.141 0.000 0.646 19 V HN -0.507 7.438 8.190 -0.206 0.122 0.447 20 G N -2.459 106.315 108.800 -0.042 0.000 2.464 20 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.217 20 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.217 20 G C 0.576 175.463 174.900 -0.021 0.000 1.138 20 G CA 1.270 46.356 45.100 -0.022 0.000 0.793 20 G HN -0.547 7.698 8.290 -0.074 0.000 0.539 21 D N 2.770 123.154 120.400 -0.027 0.000 2.092 21 D HA -0.365 4.266 4.640 -0.014 0.000 0.193 21 D C 1.679 177.973 176.300 -0.011 0.000 0.994 21 D CA 3.747 57.736 54.000 -0.018 0.000 0.828 21 D CB 0.123 40.911 40.800 -0.021 0.000 0.963 21 D HN -0.492 7.855 8.370 -0.039 0.000 0.450 22 A N -1.211 121.602 122.820 -0.012 0.000 1.908 22 A HA -0.269 4.053 4.320 0.004 0.000 0.218 22 A C 1.969 179.548 177.584 -0.008 0.000 1.181 22 A CA 2.979 55.015 52.037 -0.003 0.000 0.627 22 A CB -0.584 18.417 19.000 0.001 0.000 0.818 22 A HN 0.042 8.071 8.150 -0.020 0.109 0.445 23 L N -1.427 119.787 121.223 -0.015 0.000 2.017 23 L HA -0.386 3.927 4.340 -0.045 0.000 0.208 23 L C 1.299 178.149 176.870 -0.033 0.000 1.073 23 L CA 3.162 57.984 54.840 -0.030 0.000 0.745 23 L CB -0.310 41.735 42.059 -0.024 0.000 0.894 23 L HN -0.381 7.842 8.230 -0.012 0.000 0.432 24 E N -2.320 117.869 120.200 -0.019 0.000 2.160 24 E HA -0.468 3.872 4.350 -0.016 0.000 0.195 24 E C 2.002 178.600 176.600 -0.004 0.000 0.991 24 E CA 3.439 59.831 56.400 -0.012 0.000 0.810 24 E CB -0.465 29.230 29.700 -0.007 0.000 0.742 24 E HN -0.322 8.028 8.360 -0.015 0.000 0.466 25 E N -0.111 120.090 120.200 0.002 0.000 2.028 25 E HA -0.228 4.136 4.350 0.023 0.000 0.190 25 E C 2.160 178.777 176.600 0.028 0.000 0.984 25 E CA 2.371 58.782 56.400 0.019 0.000 0.800 25 E CB -0.288 29.427 29.700 0.025 0.000 0.758 25 E HN -0.787 7.421 8.360 -0.002 0.151 0.448 26 V N 0.792 120.712 119.914 0.009 0.000 2.287 26 V HA -0.494 3.676 4.120 0.083 0.000 0.248 26 V C 2.215 178.267 176.094 -0.070 0.000 1.053 26 V CA 4.474 66.766 62.300 -0.014 0.000 1.027 26 V CB -0.156 31.610 31.823 -0.093 0.000 0.646 26 V HN -0.425 7.764 8.190 -0.002 0.000 0.447 27 L N -2.064 119.105 121.223 -0.089 0.000 2.083 27 L HA -0.341 3.912 4.340 -0.145 0.000 0.209 27 L C 2.079 178.942 176.870 -0.012 0.000 1.083 27 L CA 2.781 57.571 54.840 -0.083 0.000 0.752 27 L CB -1.908 40.109 42.059 -0.070 0.000 0.899 27 L HN 0.197 8.380 8.230 -0.078 0.000 0.433 28 S N -0.520 115.188 115.700 0.013 0.000 2.359 28 S HA -0.500 4.068 4.470 0.032 -0.078 0.224 28 S C 2.053 176.697 174.600 0.072 0.000 1.035 28 S CA 3.672 61.894 58.200 0.037 0.000 1.018 28 S CB -0.235 62.985 63.200 0.034 0.000 0.876 28 S HN -0.473 7.840 8.310 0.004 0.000 0.448 29 K N 0.427 120.891 120.400 0.107 0.000 2.097 29 K HA -0.265 4.135 4.320 0.134 0.000 0.206 29 K C 2.391 179.154 176.600 0.270 0.000 1.049 29 K CA 1.897 58.291 56.287 0.179 0.000 0.933 29 K CB -0.683 31.956 32.500 0.232 0.000 0.717 29 K HN -0.597 7.706 8.250 0.089 0.000 0.442 30 A N 0.036 123.017 122.820 0.268 0.000 1.930 30 A HA -0.213 4.511 4.320 0.674 0.000 0.217 30 A C 1.708 179.407 177.584 0.190 0.000 1.175 30 A CA 2.796 55.018 52.037 0.309 0.000 0.627 30 A CB -0.534 18.436 19.000 -0.051 0.000 0.815 30 A HN 0.241 8.404 8.150 0.147 0.075 0.443 31 L N -2.071 119.215 121.223 0.106 0.000 2.017 31 L HA -0.342 4.044 4.340 0.076 0.000 0.208 31 L C 2.454 179.377 176.870 0.088 0.000 1.073 31 L CA 2.978 57.867 54.840 0.081 0.000 0.745 31 L CB -0.187 41.904 42.059 0.053 0.000 0.894 31 L HN -0.068 8.211 8.230 0.081 0.000 0.432 32 S N -1.041 114.716 115.700 0.094 0.000 2.419 32 S HA -0.280 4.225 4.470 0.059 0.000 0.235 32 S C 1.580 176.226 174.600 0.077 0.000 1.019 32 S CA 2.745 60.991 58.200 0.077 0.000 0.982 32 S CB -0.088 63.155 63.200 0.072 0.000 0.789 32 S HN -0.450 7.851 8.310 0.102 0.071 0.490 33 Q N -0.864 119.004 119.800 0.114 0.000 2.389 33 Q HA -0.026 4.341 4.340 0.046 0.000 0.204 33 Q C -0.583 175.470 176.000 0.089 0.000 0.944 33 Q CA -0.226 55.632 55.803 0.092 0.000 0.908 33 Q CB 0.113 28.922 28.738 0.118 0.000 1.002 33 Q HN -0.599 7.657 8.270 0.166 0.113 0.493 34 R N -2.621 117.938 120.500 0.099 0.000 3.416 34 R HA -0.317 4.071 4.340 0.079 0.000 0.263 34 R C -0.004 176.349 176.300 0.088 0.000 1.053 34 R CA 1.074 57.222 56.100 0.080 0.000 0.705 34 R CB -2.625 27.707 30.300 0.054 0.000 1.124 34 R HN -0.150 8.011 8.270 0.111 0.175 0.444 35 T N -5.222 109.410 114.554 0.131 0.000 3.252 35 T HA 0.272 4.682 4.350 0.100 0.000 0.286 35 T C -1.788 172.994 174.700 0.136 0.000 1.013 35 T CA -1.478 60.708 62.100 0.143 0.000 0.914 35 T CB 0.737 69.723 68.868 0.196 0.000 1.131 35 T HN -0.563 7.780 8.240 0.170 0.000 0.529 36 I N -3.693 116.931 120.570 0.090 0.000 2.846 36 I HA 0.913 5.200 4.170 0.038 -0.094 0.307 36 I C -1.272 174.860 176.117 0.025 0.000 1.053 36 I CA -2.999 58.327 61.300 0.044 0.000 1.050 36 I CB 3.478 41.487 38.000 0.014 0.000 1.239 36 I HN -0.720 7.541 8.210 0.085 0.000 0.439 37 T N 3.853 118.411 114.554 0.007 0.000 2.934 37 T HA 0.265 4.622 4.350 0.013 0.000 0.283 37 T C -1.732 172.972 174.700 0.006 0.000 1.005 37 T CA -0.143 61.961 62.100 0.006 0.000 1.041 37 T CB 1.400 70.268 68.868 0.000 0.000 1.042 37 T HN 0.588 8.716 8.240 -0.007 0.108 0.505 38 V N 4.140 124.064 119.914 0.016 0.000 2.888 38 V HA 0.362 4.645 4.120 0.022 -0.150 0.309 38 V C -1.665 174.453 176.094 0.039 0.000 1.114 38 V CA -2.166 60.150 62.300 0.026 0.000 0.940 38 V CB 3.443 35.285 31.823 0.031 0.000 1.021 38 V HN -0.350 8.017 8.190 0.017 -0.166 0.426 39 G N 7.058 115.891 108.800 0.056 0.000 3.067 39 G HA2 -0.186 3.828 3.960 0.090 0.000 0.686 39 G HA3 -0.186 3.818 3.960 0.073 0.000 0.686 39 G C -0.707 174.250 174.900 0.094 0.000 1.119 39 G CA -0.382 44.765 45.100 0.078 0.000 0.790 39 G HN 0.520 8.731 8.290 0.057 0.113 0.605 40 V N 3.734 123.733 119.914 0.142 0.000 2.392 40 V HA -0.522 3.678 4.120 0.134 0.000 0.249 40 V C 1.525 177.720 176.094 0.169 0.000 1.059 40 V CA 3.420 65.832 62.300 0.188 0.000 1.051 40 V CB -0.385 31.630 31.823 0.320 0.000 0.658 40 V HN 0.485 8.764 8.190 0.147 0.000 0.455 41 Y N -0.334 119.947 120.300 -0.031 0.000 2.490 41 Y HA -0.147 4.215 4.550 -0.313 0.000 0.281 41 Y C 0.650 176.503 175.900 -0.079 0.000 1.174 41 Y CA -0.596 57.404 58.100 -0.166 0.000 1.295 41 Y CB -0.799 37.543 38.460 -0.197 0.000 1.062 41 Y HN -0.178 8.229 8.280 0.242 0.019 0.522 42 E N -0.402 119.766 120.200 -0.053 0.000 2.515 42 E HA -0.368 3.897 4.350 -0.141 0.000 0.201 42 E C 0.887 177.445 176.600 -0.070 0.000 1.071 42 E CA 1.084 57.434 56.400 -0.084 0.000 0.880 42 E CB -0.658 29.030 29.700 -0.019 0.000 0.828 42 E HN -0.481 7.734 8.360 0.033 0.164 0.540 43 A N 0.357 123.153 122.820 -0.040 0.000 1.881 43 A HA -0.472 3.936 4.320 0.147 0.000 0.219 43 A C 1.237 178.952 177.584 0.219 0.000 1.215 43 A CA 3.442 55.553 52.037 0.122 0.000 0.648 43 A CB -0.823 18.223 19.000 0.077 0.000 0.832 43 A HN -0.542 7.488 8.150 -0.068 0.079 0.455 44 A N -3.531 119.346 122.820 0.095 0.000 1.898 44 A HA -0.371 3.909 4.320 -0.065 0.000 0.216 44 A C 1.856 179.371 177.584 -0.116 0.000 1.181 44 A CA 2.756 54.778 52.037 -0.025 0.000 0.620 44 A CB -0.770 18.179 19.000 -0.084 0.000 0.819 44 A HN 0.089 8.202 8.150 -0.061 0.000 0.442 45 K N -1.320 119.010 120.400 -0.117 0.000 1.985 45 K HA -0.277 3.987 4.320 -0.094 0.000 0.210 45 K C 2.567 179.125 176.600 -0.070 0.000 1.047 45 K CA 2.377 58.608 56.287 -0.093 0.000 0.932 45 K CB -0.142 32.305 32.500 -0.088 0.000 0.716 45 K HN -0.353 7.734 8.250 -0.149 0.073 0.439 46 L N -2.813 118.381 121.223 -0.048 0.000 2.079 46 L HA -0.266 4.055 4.340 -0.032 0.000 0.210 46 L C 2.128 178.964 176.870 -0.057 0.000 1.081 46 L CA 3.402 58.222 54.840 -0.034 0.000 0.752 46 L CB -0.879 41.175 42.059 -0.007 0.000 0.896 46 L HN 0.198 8.404 8.230 -0.040 0.000 0.433 47 L N -1.408 119.759 121.223 -0.093 0.000 2.131 47 L HA -0.308 3.951 4.340 -0.135 0.000 0.210 47 L C 1.252 178.024 176.870 -0.162 0.000 1.092 47 L CA 2.769 57.503 54.840 -0.178 0.000 0.759 47 L CB -0.237 41.573 42.059 -0.415 0.000 0.903 47 L HN -0.293 7.894 8.230 -0.072 0.000 0.435 48 N N -2.668 115.951 118.700 -0.135 0.000 2.353 48 N HA -0.068 4.607 4.740 -0.109 0.000 0.185 48 N C -0.058 175.410 175.510 -0.070 0.000 1.098 48 N CA 1.540 54.527 53.050 -0.104 0.000 0.872 48 N CB 0.912 39.337 38.487 -0.102 0.000 0.970 48 N HN -0.383 7.797 8.380 -0.131 0.121 0.467 49 V N -0.114 119.765 119.914 -0.060 0.000 2.599 49 V HA 0.007 4.107 4.120 -0.034 0.000 0.237 49 V C -0.110 175.962 176.094 -0.037 0.000 1.081 49 V CA 2.129 64.405 62.300 -0.039 0.000 1.107 49 V CB 1.276 33.081 31.823 -0.030 0.000 0.808 49 V HN -0.554 7.420 8.190 -0.067 0.176 0.486 50 D N -6.299 114.077 120.400 -0.041 0.000 3.100 50 D HA 0.419 5.030 4.640 -0.048 0.000 0.350 50 D C -1.285 174.988 176.300 -0.044 0.000 1.310 50 D CA -1.926 52.049 54.000 -0.042 0.000 0.741 50 D CB -0.655 40.126 40.800 -0.033 0.000 1.248 50 D HN -0.227 8.117 8.370 -0.043 0.000 0.527 51 P HA -0.156 4.239 4.420 -0.043 0.000 0.220 51 P C -0.175 177.101 177.300 -0.039 0.000 1.148 51 P CA 1.580 64.650 63.100 -0.050 0.000 0.803 51 P CB -0.303 31.355 31.700 -0.069 0.000 0.782 52 D N -3.595 116.778 120.400 -0.045 0.000 2.219 52 D HA -0.147 4.474 4.640 -0.032 0.000 0.205 52 D C 0.894 177.170 176.300 -0.040 0.000 0.970 52 D CA 1.956 55.930 54.000 -0.043 0.000 0.851 52 D CB 0.074 40.840 40.800 -0.057 0.000 0.943 52 D HN 0.113 8.426 8.370 -0.052 0.026 0.488 53 N N -2.883 115.791 118.700 -0.045 0.000 2.416 53 N HA 0.016 4.920 4.740 -0.033 -0.183 0.177 53 N C 0.026 175.548 175.510 0.018 0.000 1.036 53 N CA 0.849 53.884 53.050 -0.026 0.000 0.901 53 N CB 1.079 39.542 38.487 -0.040 0.000 0.976 53 N HN -0.476 7.726 8.380 -0.051 0.147 0.444 54 V N 0.053 119.971 119.914 0.006 0.000 2.681 54 V HA -0.390 3.735 4.120 0.008 0.000 0.306 54 V C -0.216 175.888 176.094 0.017 0.000 1.077 54 V CA 1.992 64.297 62.300 0.008 0.000 1.224 54 V CB -1.214 30.609 31.823 -0.000 0.000 0.879 54 V HN -0.760 7.385 8.190 -0.009 0.040 0.494 55 V N 4.758 124.675 119.914 0.005 0.000 2.948 55 V HA 0.048 4.182 4.120 0.024 0.000 0.234 55 V C -1.181 174.889 176.094 -0.039 0.000 1.205 55 V CA 0.259 62.560 62.300 0.001 0.000 1.234 55 V CB 2.205 34.042 31.823 0.024 0.000 1.020 55 V HN 0.518 8.700 8.190 -0.013 0.000 0.491 56 L N -3.107 118.068 121.223 -0.080 0.000 2.549 56 L HA 0.577 5.097 4.340 -0.056 -0.214 0.259 56 L C -2.995 173.821 176.870 -0.090 0.000 0.934 56 L CA -0.340 54.451 54.840 -0.083 0.000 0.865 56 L CB 3.472 45.469 42.059 -0.102 0.000 1.352 56 L HN -0.383 7.788 8.230 -0.098 0.000 0.410 57 C N 5.080 124.336 119.300 -0.073 0.000 2.376 57 C HA 0.655 5.197 4.460 -0.083 -0.131 0.335 57 C C -2.309 172.624 174.990 -0.094 0.000 1.229 57 C CA -2.474 56.495 59.018 -0.081 0.000 1.867 57 C CB 2.230 29.926 27.740 -0.074 0.000 2.319 57 C HN 0.025 8.218 8.230 -0.062 0.000 0.515 58 L N 5.342 126.505 121.223 -0.100 0.000 2.346 58 L HA 0.857 5.321 4.340 -0.098 -0.182 0.276 58 L C -1.887 174.901 176.870 -0.138 0.000 1.006 58 L CA -1.658 53.122 54.840 -0.100 0.000 0.817 58 L CB 3.665 45.681 42.059 -0.071 0.000 1.272 58 L HN 0.884 9.059 8.230 -0.091 0.000 0.421 59 L N 1.744 122.854 121.223 -0.188 0.000 2.408 59 L HA 0.522 4.734 4.340 -0.212 0.000 0.268 59 L C -2.208 174.631 176.870 -0.051 0.000 0.986 59 L CA -1.539 53.126 54.840 -0.292 0.000 0.820 59 L CB 3.924 45.432 42.059 -0.918 0.000 1.303 59 L HN 0.436 8.575 8.230 -0.152 0.000 0.411 60 A N 2.099 124.991 122.820 0.120 0.000 2.323 60 A HA 0.650 5.208 4.320 0.111 -0.171 0.305 60 A C -1.820 175.928 177.584 0.274 0.000 1.275 60 A CA -1.822 50.298 52.037 0.137 0.000 0.804 60 A CB 2.097 21.089 19.000 -0.013 0.000 1.152 60 A HN 0.403 8.647 8.150 0.157 0.000 0.487 61 A N 6.036 129.021 122.820 0.274 0.000 2.269 61 A HA 0.203 4.603 4.320 0.134 0.000 0.302 61 A C -1.178 176.428 177.584 0.036 0.000 1.266 61 A CA -1.051 51.078 52.037 0.153 0.000 0.894 61 A CB 0.752 19.819 19.000 0.111 0.000 1.147 61 A HN -0.121 8.167 8.150 0.230 0.000 0.537 62 D N 5.710 126.123 120.400 0.023 0.000 2.363 62 D HA -0.162 4.472 4.640 -0.009 0.000 0.240 62 D C 1.416 177.707 176.300 -0.014 0.000 1.236 62 D CA -0.056 53.949 54.000 0.008 0.000 0.927 62 D CB 0.898 41.733 40.800 0.058 0.000 1.150 62 D HN 0.131 8.539 8.370 0.064 0.000 0.458 63 E N -0.320 119.874 120.200 -0.010 0.000 2.118 63 E HA -0.397 3.939 4.350 -0.023 0.000 0.195 63 E C 2.060 178.645 176.600 -0.024 0.000 0.992 63 E CA 3.005 59.395 56.400 -0.017 0.000 0.804 63 E CB -0.230 29.463 29.700 -0.011 0.000 0.741 63 E HN 0.342 8.699 8.360 -0.004 0.000 0.458 64 D N -1.964 118.428 120.400 -0.014 0.000 2.219 64 D HA -0.160 4.465 4.640 -0.026 0.000 0.205 64 D C 1.684 177.955 176.300 -0.048 0.000 0.970 64 D CA 2.436 56.423 54.000 -0.021 0.000 0.851 64 D CB -0.302 40.498 40.800 -0.001 0.000 0.943 64 D HN 0.057 8.428 8.370 0.002 0.000 0.488 65 D N -1.764 118.599 120.400 -0.062 0.000 2.219 65 D HA -0.221 4.338 4.640 -0.135 0.000 0.205 65 D C 1.998 178.210 176.300 -0.148 0.000 0.970 65 D CA 2.523 56.444 54.000 -0.132 0.000 0.851 65 D CB 0.170 40.856 40.800 -0.191 0.000 0.943 65 D HN -0.646 7.533 8.370 -0.039 0.168 0.488 66 D N -1.294 119.043 120.400 -0.105 0.000 2.351 66 D HA -0.102 4.474 4.640 -0.107 0.000 0.216 66 D C 0.960 177.212 176.300 -0.081 0.000 0.968 66 D CA 2.237 56.182 54.000 -0.091 0.000 0.899 66 D CB 0.029 40.791 40.800 -0.064 0.000 0.907 66 D HN -0.477 7.705 8.370 -0.082 0.138 0.514 67 R N -3.956 116.497 120.500 -0.079 0.000 2.535 67 R HA 0.268 4.568 4.340 -0.067 0.000 0.323 67 R C -1.359 174.892 176.300 -0.082 0.000 0.979 67 R CA -0.991 55.067 56.100 -0.070 0.000 1.120 67 R CB 1.375 31.644 30.300 -0.052 0.000 1.306 67 R HN -0.673 7.355 8.270 -0.082 0.193 0.540 68 D N 2.173 122.509 120.400 -0.108 0.000 2.493 68 D HA 0.211 4.786 4.640 -0.107 0.000 0.235 68 D C 0.246 176.450 176.300 -0.160 0.000 1.117 68 D CA -1.576 52.348 54.000 -0.126 0.000 0.930 68 D CB 0.423 41.146 40.800 -0.128 0.000 1.010 68 D HN -0.527 7.644 8.370 -0.121 0.127 0.514 69 V N 3.527 123.360 119.914 -0.135 0.000 2.568 69 V HA -0.399 3.642 4.120 -0.132 0.000 0.253 69 V C 0.860 176.846 176.094 -0.180 0.000 1.072 69 V CA 2.945 65.165 62.300 -0.133 0.000 1.084 69 V CB -0.847 30.921 31.823 -0.092 0.000 0.676 69 V HN 0.039 8.164 8.190 -0.109 0.000 0.469 70 A N 0.842 123.524 122.820 -0.229 0.000 1.873 70 A HA -0.254 3.890 4.320 -0.293 0.000 0.215 70 A C 1.930 179.072 177.584 -0.736 0.000 1.186 70 A CA 2.999 54.806 52.037 -0.383 0.000 0.616 70 A CB -0.734 18.080 19.000 -0.309 0.000 0.823 70 A HN -0.543 7.573 8.150 -0.194 -0.082 0.442 71 L N -0.829 120.074 121.223 -0.533 0.000 2.141 71 L HA -0.374 3.668 4.340 -0.497 0.000 0.209 71 L C 1.995 178.689 176.870 -0.295 0.000 1.094 71 L CA 2.611 57.215 54.840 -0.392 0.000 0.763 71 L CB 0.061 42.002 42.059 -0.197 0.000 0.908 71 L HN -0.070 8.300 8.230 -0.357 -0.353 0.437 72 Q N -1.279 118.333 119.800 -0.312 0.000 2.061 72 Q HA -0.392 3.732 4.340 -0.361 0.000 0.204 72 Q C 2.815 178.773 176.000 -0.070 0.000 0.984 72 Q CA 3.200 58.860 55.803 -0.238 0.000 0.846 72 Q CB -0.326 28.297 28.738 -0.191 0.000 0.902 72 Q HN -0.218 7.873 8.270 -0.298 0.000 0.421 73 I N -0.658 119.859 120.570 -0.088 0.000 2.226 73 I HA -0.456 3.734 4.170 0.033 0.000 0.245 73 I C 2.152 178.354 176.117 0.142 0.000 1.100 73 I CA 2.833 64.138 61.300 0.010 0.000 1.374 73 I CB -1.212 36.786 38.000 -0.004 0.000 1.057 73 I HN -0.370 7.736 8.210 -0.173 0.000 0.413 74 H N -0.045 119.099 119.070 0.123 0.000 2.387 74 H HA -0.294 4.336 4.556 0.124 0.000 0.299 74 H C 2.994 178.459 175.328 0.228 0.000 1.099 74 H CA 2.414 58.572 56.048 0.183 0.000 1.315 74 H CB -0.942 28.974 29.762 0.256 0.000 1.380 74 H HN 0.015 8.129 8.280 -0.170 0.065 0.513 75 F N -1.009 119.002 119.950 0.103 0.000 2.102 75 F HA -0.194 4.363 4.527 0.051 0.000 0.298 75 F C 2.497 178.303 175.800 0.009 0.000 1.105 75 F CA 2.806 60.835 58.000 0.047 0.000 1.239 75 F CB -0.586 38.438 39.000 0.039 0.000 0.991 75 F HN 0.141 8.756 8.300 0.525 0.000 0.474 76 T N 0.864 115.536 114.554 0.196 0.000 2.951 76 T HA -0.334 4.087 4.350 0.119 0.000 0.268 76 T C 1.856 176.536 174.700 -0.034 0.000 1.073 76 T CA 3.406 65.566 62.100 0.100 0.000 1.134 76 T CB -0.101 68.836 68.868 0.116 0.000 0.884 76 T HN -0.655 7.711 8.240 0.210 0.000 0.479 77 L N 2.641 123.804 121.223 -0.099 0.000 1.976 77 L HA -0.302 3.790 4.340 -0.414 0.000 0.209 77 L C 1.006 177.407 176.870 -0.781 0.000 1.071 77 L CA 3.658 58.257 54.840 -0.402 0.000 0.746 77 L CB -0.148 41.763 42.059 -0.247 0.000 0.890 77 L HN 0.274 8.513 8.230 0.016 0.000 0.432 78 I N -2.242 118.061 120.570 -0.446 0.000 2.454 78 I HA -0.567 3.349 4.170 -0.422 0.000 0.254 78 I C 1.095 177.102 176.117 -0.183 0.000 1.156 78 I CA 3.204 64.318 61.300 -0.311 0.000 1.433 78 I CB -0.337 37.595 38.000 -0.114 0.000 1.082 78 I HN -0.249 7.835 8.210 -0.210 0.000 0.432 79 Q N 0.762 120.477 119.800 -0.142 0.000 2.079 79 Q HA -0.308 4.005 4.340 -0.044 0.000 0.200 79 Q C 2.242 178.207 176.000 -0.058 0.000 0.974 79 Q CA 3.199 58.966 55.803 -0.059 0.000 0.840 79 Q CB -0.275 28.472 28.738 0.015 0.000 0.898 79 Q HN -0.530 7.531 8.270 -0.141 0.124 0.430 80 A N 0.099 122.853 122.820 -0.110 0.000 1.883 80 A HA -0.281 4.022 4.320 -0.028 0.000 0.217 80 A C 2.337 180.004 177.584 0.138 0.000 1.186 80 A CA 3.191 55.210 52.037 -0.030 0.000 0.624 80 A CB -0.894 18.075 19.000 -0.052 0.000 0.822 80 A HN -0.134 7.825 8.150 -0.188 0.079 0.444 81 F N -2.963 116.977 119.950 -0.017 0.000 2.084 81 F HA -0.228 4.282 4.527 -0.028 0.000 0.296 81 F C 1.843 177.622 175.800 -0.034 0.000 1.111 81 F CA 1.097 59.081 58.000 -0.027 0.000 1.224 81 F CB -1.213 37.771 39.000 -0.027 0.000 0.991 81 F HN -0.556 7.633 8.300 -0.184 0.000 0.471 82 C N -1.896 117.497 119.300 0.155 0.000 2.429 82 C HA -0.423 4.074 4.460 0.062 0.000 0.277 82 C C 2.471 177.477 174.990 0.026 0.000 1.262 82 C CA 2.899 61.954 59.018 0.062 0.000 1.733 82 C CB -0.490 27.264 27.740 0.023 0.000 2.010 82 C HN -0.030 8.281 8.230 0.135 0.000 0.483 83 C N 1.594 120.899 119.300 0.009 0.000 2.413 83 C HA -0.329 4.109 4.460 -0.038 0.000 0.277 83 C C 2.341 177.321 174.990 -0.017 0.000 1.265 83 C CA 4.941 63.942 59.018 -0.027 0.000 1.752 83 C CB -1.328 26.370 27.740 -0.070 0.000 1.998 83 C HN -0.218 8.019 8.230 0.012 0.000 0.489 84 E N 0.266 120.474 120.200 0.015 0.000 2.204 84 E HA -0.246 4.099 4.350 -0.009 0.000 0.195 84 E C 0.763 177.361 176.600 -0.004 0.000 0.990 84 E CA 2.470 58.875 56.400 0.009 0.000 0.821 84 E CB -0.021 29.700 29.700 0.035 0.000 0.750 84 E HN -0.360 7.916 8.360 0.049 0.114 0.477 85 N N -3.572 115.129 118.700 0.002 0.000 2.236 85 N HA 0.089 4.822 4.740 -0.012 0.000 0.196 85 N C -1.335 174.171 175.510 -0.006 0.000 1.114 85 N CA -0.111 52.936 53.050 -0.006 0.000 0.859 85 N CB 0.764 39.248 38.487 -0.004 0.000 0.982 85 N HN -0.804 7.452 8.380 0.015 0.133 0.493 86 D N -0.234 120.160 120.400 -0.010 0.000 3.400 86 D HA -0.350 4.279 4.640 -0.018 0.000 0.226 86 D C -1.480 174.817 176.300 -0.006 0.000 1.152 86 D CA 1.339 55.332 54.000 -0.011 0.000 1.008 86 D CB -1.035 39.759 40.800 -0.011 0.000 0.866 86 D HN -0.490 7.688 8.370 -0.012 0.184 0.402 87 I N 2.189 122.754 120.570 -0.007 0.000 2.529 87 I HA 0.009 4.176 4.170 -0.005 0.000 0.284 87 I C -1.891 174.218 176.117 -0.015 0.000 1.088 87 I CA -0.909 60.386 61.300 -0.007 0.000 1.062 87 I CB 2.945 40.942 38.000 -0.004 0.000 1.218 87 I HN -0.521 7.682 8.210 -0.011 0.000 0.442 88 N N 7.061 125.751 118.700 -0.015 0.000 2.344 88 N HA -0.153 4.576 4.740 -0.020 0.000 0.236 88 N C -1.778 173.715 175.510 -0.029 0.000 1.279 88 N CA 1.672 54.710 53.050 -0.020 0.000 0.882 88 N CB 1.143 39.621 38.487 -0.015 0.000 1.110 88 N HN 0.445 8.819 8.380 -0.010 0.000 0.436 89 I N -5.307 115.244 120.570 -0.031 0.000 3.093 89 I HA 0.914 5.223 4.170 -0.053 -0.171 0.308 89 I C -2.495 173.602 176.117 -0.035 0.000 1.303 89 I CA -1.851 59.422 61.300 -0.044 0.000 0.975 89 I CB 3.837 41.803 38.000 -0.056 0.000 1.286 89 I HN -0.218 7.977 8.210 -0.025 0.000 0.459 90 L N -0.030 121.168 121.223 -0.043 0.000 2.445 90 L HA 0.515 4.991 4.340 -0.003 -0.138 0.262 90 L C -2.433 174.416 176.870 -0.034 0.000 0.974 90 L CA -0.946 53.884 54.840 -0.016 0.000 0.822 90 L CB 4.981 47.047 42.059 0.011 0.000 1.339 90 L HN 0.299 8.489 8.230 -0.066 0.000 0.409 91 R N 4.403 124.906 120.500 0.005 0.000 2.320 91 R HA 0.597 5.122 4.340 -0.020 -0.197 0.319 91 R C -0.800 175.540 176.300 0.068 0.000 0.969 91 R CA -1.614 54.504 56.100 0.029 0.000 0.857 91 R CB 1.441 31.791 30.300 0.083 0.000 1.160 91 R HN 0.150 8.437 8.270 0.027 0.000 0.491 92 V N 1.629 121.577 119.914 0.058 0.000 2.546 92 V HA 0.476 4.806 4.120 0.060 -0.175 0.284 92 V C -0.763 175.370 176.094 0.066 0.000 1.050 92 V CA -1.451 60.882 62.300 0.055 0.000 0.981 92 V CB 0.815 32.654 31.823 0.028 0.000 0.990 92 V HN 0.638 8.851 8.190 0.039 0.000 0.474 93 S N 3.656 119.387 115.700 0.051 0.000 2.561 93 S HA -0.091 4.410 4.470 0.052 0.000 0.225 93 S C -0.191 174.421 174.600 0.018 0.000 0.977 93 S CA 1.497 59.721 58.200 0.041 0.000 0.926 93 S CB -0.136 63.085 63.200 0.035 0.000 0.769 93 S HN 0.451 8.790 8.310 0.049 0.000 0.533 94 N N -0.033 118.671 118.700 0.007 0.000 2.706 94 N HA 0.346 5.078 4.740 -0.012 0.000 0.240 94 N C -1.668 173.819 175.510 -0.039 0.000 1.039 94 N CA -2.209 50.834 53.050 -0.013 0.000 0.888 94 N CB 0.617 39.098 38.487 -0.010 0.000 1.128 94 N HN -0.250 8.083 8.380 0.012 0.054 0.512 95 P HA -0.154 4.150 4.420 -0.193 0.000 0.217 95 P C 1.345 178.566 177.300 -0.130 0.000 1.150 95 P CA 1.889 64.901 63.100 -0.148 0.000 0.832 95 P CB 0.125 31.731 31.700 -0.158 0.000 0.787 96 G N -1.950 106.809 108.800 -0.068 0.000 2.422 96 G HA2 -0.276 3.661 3.960 -0.039 0.000 0.218 96 G HA3 -0.276 3.669 3.960 -0.026 0.000 0.218 96 G C 1.466 176.346 174.900 -0.033 0.000 1.146 96 G CA 1.622 46.697 45.100 -0.041 0.000 0.769 96 G HN 0.490 8.748 8.290 -0.053 0.000 0.547 97 R N 1.469 121.949 120.500 -0.032 0.000 2.093 97 R HA -0.107 4.223 4.340 -0.017 0.000 0.224 97 R C 2.063 178.349 176.300 -0.024 0.000 1.101 97 R CA 1.933 58.020 56.100 -0.022 0.000 0.979 97 R CB -0.420 29.870 30.300 -0.018 0.000 0.877 97 R HN -0.710 7.539 8.270 -0.035 0.000 0.441 98 L N -0.643 120.558 121.223 -0.036 0.000 2.093 98 L HA -0.256 4.071 4.340 -0.021 0.000 0.208 98 L C 1.318 178.172 176.870 -0.027 0.000 1.085 98 L CA 2.427 57.247 54.840 -0.033 0.000 0.755 98 L CB -0.934 41.099 42.059 -0.043 0.000 0.904 98 L HN -0.535 7.668 8.230 -0.045 0.000 0.435 99 A N -1.505 121.290 122.820 -0.042 0.000 1.969 99 A HA -0.304 4.023 4.320 0.012 0.000 0.218 99 A C 1.939 179.525 177.584 0.003 0.000 1.169 99 A CA 2.699 54.730 52.037 -0.011 0.000 0.635 99 A CB -0.603 18.387 19.000 -0.017 0.000 0.810 99 A HN 0.091 8.197 8.150 -0.073 0.000 0.445 100 E N -1.399 118.799 120.200 -0.005 0.000 2.031 100 E HA -0.277 4.075 4.350 0.004 0.000 0.193 100 E C 2.091 178.693 176.600 0.003 0.000 0.994 100 E CA 2.821 59.221 56.400 0.000 0.000 0.800 100 E CB -0.124 29.574 29.700 -0.003 0.000 0.752 100 E HN -0.462 7.703 8.360 -0.014 0.186 0.447 101 L N -0.188 121.035 121.223 -0.000 0.000 2.013 101 L HA -0.319 4.022 4.340 0.002 0.000 0.212 101 L C 1.465 178.340 176.870 0.008 0.000 1.073 101 L CA 3.166 58.007 54.840 0.002 0.000 0.753 101 L CB -0.245 41.812 42.059 -0.004 0.000 0.890 101 L HN -0.441 7.786 8.230 -0.005 0.000 0.432 102 L N -7.186 114.046 121.223 0.014 0.000 2.450 102 L HA -0.152 4.326 4.340 0.020 -0.127 0.224 102 L C 1.104 177.988 176.870 0.023 0.000 1.149 102 L CA 2.356 57.210 54.840 0.022 0.000 0.816 102 L CB -0.660 41.420 42.059 0.035 0.000 0.932 102 L HN -0.691 7.546 8.230 0.012 0.000 0.449 103 L N -3.944 117.290 121.223 0.019 0.000 2.298 103 L HA -0.209 4.143 4.340 0.019 0.000 0.209 103 L C 1.697 178.576 176.870 0.014 0.000 1.084 103 L CA 1.152 56.002 54.840 0.017 0.000 0.816 103 L CB 0.385 42.453 42.059 0.015 0.000 0.967 103 L HN -0.605 7.442 8.230 0.016 0.192 0.460 104 L N -2.312 118.919 121.223 0.013 0.000 1.937 104 L HA -0.325 4.021 4.340 0.011 0.000 0.213 104 L C 1.445 178.324 176.870 0.015 0.000 1.077 104 L CA 2.509 57.356 54.840 0.012 0.000 0.758 104 L CB 0.309 42.374 42.059 0.010 0.000 0.888 104 L HN -0.477 7.671 8.230 0.011 0.089 0.433 105 E N -6.205 114.005 120.200 0.017 0.000 2.624 105 E HA 0.026 4.389 4.350 0.021 0.000 0.192 105 E C -0.309 176.306 176.600 0.025 0.000 0.961 105 E CA -0.068 56.345 56.400 0.021 0.000 1.632 105 E CB 2.584 32.298 29.700 0.023 0.000 2.082 105 E HN -0.398 7.971 8.360 0.016 0.000 1.040 106 T N 0.960 115.527 114.554 0.021 0.000 2.813 106 T HA -0.140 4.227 4.350 0.028 0.000 0.297 106 T C -0.774 173.939 174.700 0.022 0.000 1.036 106 T CA 2.171 64.284 62.100 0.021 0.000 1.044 106 T CB 0.559 69.433 68.868 0.010 0.000 0.993 106 T HN -0.623 7.628 8.240 0.017 0.000 0.535 107 D N 2.054 122.469 120.400 0.025 0.000 2.845 107 D HA -0.344 4.313 4.640 0.029 0.000 0.229 107 D C -0.521 175.795 176.300 0.027 0.000 1.170 107 D CA 1.319 55.336 54.000 0.027 0.000 0.717 107 D CB -0.357 40.460 40.800 0.029 0.000 1.073 107 D HN 0.522 8.906 8.370 0.024 0.000 0.424 108 A N -3.908 118.928 122.820 0.026 0.000 2.225 108 A HA -0.167 4.166 4.320 0.023 0.000 0.215 108 A C 0.450 178.048 177.584 0.023 0.000 1.164 108 A CA 1.046 53.097 52.037 0.024 0.000 0.710 108 A CB 0.144 19.158 19.000 0.024 0.000 0.780 108 A HN -0.570 7.522 8.150 0.027 0.074 0.473 109 G N -0.916 107.898 108.800 0.024 0.000 2.527 109 G HA2 -0.005 3.968 3.960 0.022 0.000 0.279 109 G HA3 -0.005 3.970 3.960 0.024 0.000 0.279 109 G C -1.393 173.520 174.900 0.023 0.000 1.374 109 G CA -1.185 43.928 45.100 0.023 0.000 1.053 109 G HN -0.411 7.772 8.290 0.026 0.122 0.539 110 P HA -0.080 4.352 4.420 0.019 0.000 0.249 110 P C -1.821 175.493 177.300 0.023 0.000 1.737 110 P CA 0.208 63.320 63.100 0.020 0.000 1.128 110 P CB -1.952 29.759 31.700 0.018 0.000 1.942 111 A N 1.457 124.292 122.820 0.025 0.000 2.600 111 A HA 0.055 4.393 4.320 0.030 0.000 0.252 111 A C -0.304 177.300 177.584 0.033 0.000 1.200 111 A CA -0.192 51.863 52.037 0.030 0.000 0.981 111 A CB 0.977 19.997 19.000 0.034 0.000 1.207 111 A HN 0.261 8.373 8.150 0.025 0.053 0.577 112 A N 1.069 123.906 122.820 0.028 0.000 2.448 112 A HA -0.095 4.244 4.320 0.032 0.000 0.239 112 A C -0.276 177.325 177.584 0.027 0.000 1.080 112 A CA -0.155 51.899 52.037 0.028 0.000 0.779 112 A CB 0.314 19.327 19.000 0.022 0.000 1.026 112 A HN -0.194 7.971 8.150 0.024 0.000 0.499 113 S N 0.803 116.520 115.700 0.029 0.000 2.524 113 S HA 0.131 4.614 4.470 0.020 0.000 0.227 113 S C -1.093 173.521 174.600 0.023 0.000 1.304 113 S CA 0.362 58.577 58.200 0.026 0.000 1.185 113 S CB -0.379 62.842 63.200 0.035 0.000 1.104 113 S HN 0.002 8.330 8.310 0.031 0.000 0.475 114 E N 5.839 126.050 120.200 0.017 0.000 2.331 114 E HA 0.236 4.595 4.350 0.015 0.000 0.243 114 E C -0.915 175.691 176.600 0.011 0.000 0.925 114 E CA -0.140 56.269 56.400 0.014 0.000 0.760 114 E CB 0.823 30.531 29.700 0.013 0.000 1.254 114 E HN 0.293 8.662 8.360 0.016 0.000 0.419 115 G N 1.237 110.042 108.800 0.010 0.000 2.782 115 G HA2 0.135 4.098 3.960 0.006 0.000 0.304 115 G HA3 0.135 4.098 3.960 0.005 0.000 0.304 115 G C -0.711 174.192 174.900 0.006 0.000 1.315 115 G CA 0.052 45.156 45.100 0.006 0.000 0.791 115 G HN -0.229 8.068 8.290 0.011 0.000 0.519 116 A N -0.511 122.311 122.820 0.003 0.000 1.821 116 A HA 0.024 4.346 4.320 0.003 0.000 0.215 116 A C 0.073 177.659 177.584 0.003 0.000 1.216 116 A CA 1.193 53.231 52.037 0.002 0.000 0.615 116 A CB 0.382 19.382 19.000 0.000 0.000 0.862 116 A HN -0.013 8.138 8.150 0.002 0.000 0.450 117 E N -1.268 118.932 120.200 0.000 0.000 2.759 117 E HA 0.086 4.439 4.350 0.004 0.000 0.318 117 E C -1.321 175.276 176.600 -0.005 0.000 1.093 117 E CA -0.083 56.317 56.400 0.000 0.000 0.762 117 E CB 0.339 30.038 29.700 -0.001 0.000 1.543 117 E HN -0.130 8.229 8.360 -0.001 0.000 0.381 118 Q N 3.860 123.657 119.800 -0.005 0.000 2.421 118 Q HA 0.151 4.481 4.340 -0.016 0.000 0.255 118 Q C -1.084 174.900 176.000 -0.025 0.000 1.013 118 Q CA -0.976 54.818 55.803 -0.015 0.000 0.895 118 Q CB 0.147 28.877 28.738 -0.013 0.000 1.271 118 Q HN 0.126 8.396 8.270 0.000 0.000 0.460 119 P HA 0.201 4.596 4.420 -0.041 0.000 0.274 119 P C -2.176 175.069 177.300 -0.091 0.000 1.256 119 P CA -1.555 61.514 63.100 -0.053 0.000 0.795 119 P CB -0.310 31.358 31.700 -0.054 0.000 1.038 120 P HA 0.025 4.249 4.420 -0.328 0.000 0.269 120 P C -1.642 175.504 177.300 -0.257 0.000 1.263 120 P CA 0.057 63.033 63.100 -0.208 0.000 0.813 120 P CB -0.167 31.497 31.700 -0.060 0.000 0.868 121 D N 2.552 122.705 120.400 -0.411 0.000 2.677 121 D HA -0.002 4.546 4.640 -0.153 0.000 0.298 121 D C -1.135 174.978 176.300 -0.311 0.000 1.250 121 D CA -1.069 52.780 54.000 -0.251 0.000 0.888 121 D CB 1.227 41.977 40.800 -0.084 0.000 1.397 121 D HN -0.478 7.538 8.370 -0.590 0.000 0.461 122 L N -2.390 118.802 121.223 -0.052 0.000 3.601 122 L HA -0.356 4.033 4.340 0.082 0.000 0.469 122 L C -2.163 174.861 176.870 0.257 0.000 1.294 122 L CA 0.640 55.519 54.840 0.064 0.000 0.829 122 L CB -0.587 41.499 42.059 0.045 0.000 1.628 122 L HN 0.045 8.275 8.230 0.000 0.000 0.868 123 H N -3.465 115.654 119.070 0.082 0.000 2.885 123 H HA 0.419 5.016 4.556 0.070 0.000 0.254 123 H C -1.277 174.097 175.328 0.077 0.000 1.185 123 H CA -1.789 54.314 56.048 0.091 0.000 1.029 123 H CB 0.374 30.216 29.762 0.133 0.000 1.743 123 H HN -0.135 8.275 8.280 0.217 0.000 0.632 124 C N -0.452 118.941 119.300 0.155 0.000 2.888 124 C HA 0.772 5.392 4.460 0.014 -0.151 0.308 124 C C -2.327 172.680 174.990 0.028 0.000 1.213 124 C CA -2.166 56.885 59.018 0.055 0.000 1.461 124 C CB 2.663 30.429 27.740 0.044 0.000 1.934 124 C HN -0.475 7.849 8.230 0.155 0.000 0.474 125 V N 1.365 121.272 119.914 -0.012 0.000 2.925 125 V HA 0.724 4.990 4.120 -0.008 -0.151 0.311 125 V C -3.067 172.996 176.094 -0.051 0.000 1.104 125 V CA -2.709 59.577 62.300 -0.024 0.000 0.954 125 V CB 3.614 35.420 31.823 -0.029 0.000 1.022 125 V HN 0.439 8.608 8.190 -0.035 0.000 0.427 126 L N 3.882 125.075 121.223 -0.050 0.000 2.372 126 L HA 0.683 5.127 4.340 -0.083 -0.154 0.274 126 L C -1.309 175.509 176.870 -0.086 0.000 0.988 126 L CA -1.543 53.258 54.840 -0.065 0.000 0.833 126 L CB 3.413 45.450 42.059 -0.038 0.000 1.236 126 L HN 0.511 8.603 8.230 -0.033 0.119 0.410 127 V N 8.061 127.880 119.914 -0.157 0.000 2.555 127 V HA 0.137 4.125 4.120 -0.220 0.000 0.286 127 V C -1.495 174.516 176.094 -0.140 0.000 1.044 127 V CA 0.909 63.053 62.300 -0.260 0.000 1.026 127 V CB 0.265 31.764 31.823 -0.540 0.000 0.981 127 V HN 0.857 8.951 8.190 -0.160 0.000 0.480 128 T N 3.654 118.217 114.554 0.014 0.000 2.903 128 T HA 0.562 5.068 4.350 0.112 -0.089 0.299 128 T C -0.712 174.234 174.700 0.409 0.000 1.093 128 T CA -2.825 59.365 62.100 0.150 0.000 1.002 128 T CB 2.678 71.595 68.868 0.082 0.000 1.127 128 T HN -0.201 8.079 8.240 0.066 0.000 0.488 129 N N 5.075 123.977 118.700 0.336 0.000 2.463 129 N HA 0.252 5.124 4.740 0.219 0.000 0.270 129 N C -1.458 174.088 175.510 0.060 0.000 1.205 129 N CA -1.878 51.305 53.050 0.221 0.000 0.974 129 N CB -0.807 37.770 38.487 0.150 0.000 1.197 129 N HN 0.138 8.643 8.380 0.209 0.000 0.504 130 P HA 0.017 4.434 4.420 -0.005 0.000 0.297 130 P C -0.569 176.716 177.300 -0.026 0.000 1.303 130 P CA -0.945 62.149 63.100 -0.011 0.000 0.753 130 P CB 1.039 32.734 31.700 -0.008 0.000 1.281 131 H N -3.628 115.434 119.070 -0.013 0.000 2.518 131 H HA -0.265 4.290 4.556 -0.002 0.000 0.294 131 H C 0.835 176.154 175.328 -0.016 0.000 1.083 131 H CA 2.488 58.530 56.048 -0.011 0.000 1.264 131 H CB 0.359 30.114 29.762 -0.012 0.000 1.370 131 H HN 0.089 8.494 8.280 0.209 0.000 0.560 132 S N -1.688 114.051 115.700 0.066 0.000 2.448 132 S HA 0.111 4.597 4.470 0.026 0.000 0.320 132 S C -0.951 173.638 174.600 -0.019 0.000 1.071 132 S CA -1.307 56.903 58.200 0.016 0.000 1.113 132 S CB 0.414 63.612 63.200 -0.003 0.000 0.972 132 S HN -0.469 7.817 8.310 0.055 0.057 0.465 133 S N 7.122 122.820 115.700 -0.003 0.000 2.519 133 S HA -0.085 4.393 4.470 0.013 0.000 0.320 133 S C 0.276 174.872 174.600 -0.006 0.000 1.179 133 S CA 0.818 59.023 58.200 0.008 0.000 1.173 133 S CB -0.432 62.787 63.200 0.031 0.000 1.224 133 S HN 0.658 8.973 8.310 0.009 0.000 0.542 134 Q N 5.446 125.210 119.800 -0.059 0.000 2.140 134 Q HA 0.212 4.531 4.340 -0.034 0.000 0.227 134 Q C 0.036 175.990 176.000 -0.077 0.000 0.798 134 Q CA -0.756 54.992 55.803 -0.091 0.000 0.987 134 Q CB 1.434 30.076 28.738 -0.160 0.000 1.161 134 Q HN -0.164 8.039 8.270 -0.112 0.000 0.480 135 W N 1.375 122.677 121.300 0.005 0.000 2.688 135 W HA -0.168 4.495 4.660 0.007 0.000 0.402 135 W C -0.033 176.490 176.519 0.007 0.000 1.188 135 W CA 0.367 57.715 57.345 0.005 0.000 1.561 135 W CB -0.683 28.779 29.460 0.003 0.000 1.653 135 W HN 0.044 8.294 8.180 0.116 0.000 0.442 136 K N 2.652 123.216 120.400 0.274 0.000 3.334 136 K HA 0.183 4.604 4.320 0.168 0.000 0.249 136 K C -0.928 175.789 176.600 0.195 0.000 1.231 136 K CA -0.810 55.586 56.287 0.182 0.000 1.266 136 K CB 2.021 34.583 32.500 0.103 0.000 2.012 136 K HN -0.143 8.247 8.250 0.234 0.000 0.440 137 D N -2.757 117.733 120.400 0.150 0.000 10.877 137 D HA -0.144 4.552 4.640 0.094 0.000 0.348 137 D C -0.735 175.618 176.300 0.088 0.000 3.124 137 D CA 0.778 54.852 54.000 0.125 0.000 2.670 137 D CB -0.089 40.818 40.800 0.179 0.000 1.183 137 D HN 0.050 8.488 8.370 0.113 0.000 0.937 138 P HA -0.147 4.300 4.420 0.046 0.000 0.218 138 P C 0.488 177.815 177.300 0.045 0.000 1.149 138 P CA 2.414 65.542 63.100 0.048 0.000 0.817 138 P CB 0.144 31.866 31.700 0.037 0.000 0.785 139 A N -0.674 122.174 122.820 0.048 0.000 1.851 139 A HA -0.268 4.068 4.320 0.027 0.000 0.216 139 A C 1.783 179.389 177.584 0.036 0.000 1.195 139 A CA 2.931 54.990 52.037 0.037 0.000 0.622 139 A CB -0.995 18.027 19.000 0.037 0.000 0.831 139 A HN -0.088 8.075 8.150 0.057 0.021 0.444 140 L N -2.330 118.920 121.223 0.044 0.000 2.201 140 L HA -0.278 4.070 4.340 0.013 0.000 0.212 140 L C 2.132 179.030 176.870 0.046 0.000 1.105 140 L CA 2.161 57.020 54.840 0.031 0.000 0.775 140 L CB -1.174 40.899 42.059 0.022 0.000 0.913 140 L HN 0.116 8.385 8.230 0.064 0.000 0.440 141 S N 0.684 116.418 115.700 0.056 0.000 2.359 141 S HA -0.466 4.035 4.470 0.052 0.000 0.224 141 S C 1.989 176.621 174.600 0.054 0.000 1.035 141 S CA 4.086 62.317 58.200 0.052 0.000 1.018 141 S CB -0.236 62.993 63.200 0.049 0.000 0.876 141 S HN 0.229 8.577 8.310 0.063 0.000 0.448 142 Q N 1.781 121.612 119.800 0.052 0.000 2.061 142 Q HA -0.326 4.052 4.340 0.064 0.000 0.204 142 Q C 2.467 178.527 176.000 0.100 0.000 0.984 142 Q CA 3.476 59.315 55.803 0.061 0.000 0.846 142 Q CB -0.259 28.500 28.738 0.036 0.000 0.902 142 Q HN -0.372 7.925 8.270 0.045 0.000 0.421 143 L N -0.703 120.572 121.223 0.087 0.000 1.989 143 L HA -0.402 4.050 4.340 0.187 0.000 0.211 143 L C 2.157 179.095 176.870 0.112 0.000 1.071 143 L CA 4.014 58.924 54.840 0.118 0.000 0.749 143 L CB -0.108 41.988 42.059 0.062 0.000 0.890 143 L HN -0.366 7.899 8.230 0.059 0.000 0.431 144 I N -0.581 120.027 120.570 0.065 0.000 2.163 144 I HA -0.543 3.643 4.170 0.026 0.000 0.243 144 I C 2.410 178.553 176.117 0.043 0.000 1.085 144 I CA 4.212 65.537 61.300 0.041 0.000 1.347 144 I CB -0.115 37.906 38.000 0.034 0.000 1.044 144 I HN 0.175 8.419 8.210 0.056 0.000 0.408 145 C N -1.317 118.020 119.300 0.063 0.000 2.413 145 C HA -0.440 4.038 4.460 0.030 0.000 0.278 145 C C 2.200 177.240 174.990 0.083 0.000 1.224 145 C CA 5.055 64.110 59.018 0.061 0.000 1.732 145 C CB -1.446 26.335 27.740 0.068 0.000 2.050 145 C HN -0.129 8.142 8.230 0.067 0.000 0.463 146 F N 2.303 122.255 119.950 0.004 0.000 2.069 146 F HA -0.291 4.240 4.527 0.006 0.000 0.298 146 F C 1.696 177.507 175.800 0.019 0.000 1.113 146 F CA 3.557 61.562 58.000 0.008 0.000 1.214 146 F CB -0.392 38.612 39.000 0.006 0.000 0.978 146 F HN -0.228 8.228 8.300 0.259 0.000 0.474 147 C N -0.334 118.805 119.300 -0.268 0.000 2.413 147 C HA -0.333 3.812 4.460 -0.524 0.000 0.277 147 C C 2.172 177.043 174.990 -0.199 0.000 1.265 147 C CA 4.645 63.481 59.018 -0.303 0.000 1.752 147 C CB -0.625 27.062 27.740 -0.089 0.000 1.998 147 C HN 0.359 8.599 8.230 0.018 0.000 0.489 148 R N -0.290 120.151 120.500 -0.098 0.000 2.081 148 R HA -0.324 4.023 4.340 0.012 0.000 0.235 148 R C 2.242 178.535 176.300 -0.012 0.000 1.131 148 R CA 3.184 59.271 56.100 -0.022 0.000 0.960 148 R CB -0.447 29.854 30.300 0.001 0.000 0.856 148 R HN 0.141 8.371 8.270 -0.067 0.000 0.436 149 E N -1.119 119.028 120.200 -0.087 0.000 2.047 149 E HA -0.329 3.986 4.350 -0.059 0.000 0.191 149 E C 2.534 179.103 176.600 -0.053 0.000 0.987 149 E CA 2.937 59.296 56.400 -0.069 0.000 0.799 149 E CB -0.151 29.515 29.700 -0.057 0.000 0.752 149 E HN -0.545 7.744 8.360 -0.118 0.000 0.449 150 S N -1.475 114.095 115.700 -0.217 0.000 2.383 150 S HA -0.221 4.196 4.470 -0.090 0.000 0.227 150 S C 2.346 176.904 174.600 -0.070 0.000 1.026 150 S CA 2.727 60.815 58.200 -0.186 0.000 0.981 150 S CB -0.113 62.835 63.200 -0.420 0.000 0.818 150 S HN -0.425 7.632 8.310 -0.422 0.000 0.472 151 R N 3.134 123.600 120.500 -0.056 0.000 2.105 151 R HA -0.272 4.274 4.340 0.020 -0.194 0.239 151 R C 2.165 178.503 176.300 0.063 0.000 1.135 151 R CA 2.763 58.873 56.100 0.016 0.000 0.967 151 R CB -0.352 29.954 30.300 0.010 0.000 0.861 151 R HN -0.285 7.911 8.270 -0.123 0.000 0.442 152 Y N -0.922 119.356 120.300 -0.037 0.000 2.403 152 Y HA -0.269 4.277 4.550 -0.007 0.000 0.291 152 Y C 1.118 177.017 175.900 -0.001 0.000 1.143 152 Y CA 2.602 60.693 58.100 -0.016 0.000 1.257 152 Y CB 0.134 38.582 38.460 -0.021 0.000 0.984 152 Y HN -0.428 7.895 8.280 0.217 0.087 0.550 153 M N -0.611 119.054 119.600 0.108 0.000 2.696 153 M HA -0.157 4.366 4.480 0.073 0.000 0.220 153 M C -0.337 175.983 176.300 0.033 0.000 1.133 153 M CA 0.646 55.984 55.300 0.063 0.000 1.016 153 M CB 0.079 32.709 32.600 0.051 0.000 1.740 153 M HN -0.591 7.606 8.290 0.106 0.157 0.502 154 D N -3.223 117.192 120.400 0.025 0.000 2.946 154 D HA -0.332 4.345 4.640 0.062 0.000 0.202 154 D C -1.531 174.845 176.300 0.126 0.000 1.068 154 D CA 1.693 55.731 54.000 0.064 0.000 1.011 154 D CB -1.275 39.553 40.800 0.048 0.000 1.105 154 D HN -0.463 7.788 8.370 -0.000 0.119 0.425 155 Q N 0.022 119.873 119.800 0.084 0.000 2.244 155 Q HA -0.132 4.232 4.340 0.040 0.000 0.276 155 Q C 1.330 177.458 176.000 0.212 0.000 1.122 155 Q CA 0.526 56.383 55.803 0.089 0.000 0.920 155 Q CB -0.829 27.930 28.738 0.035 0.000 1.186 155 Q HN -0.119 8.094 8.270 0.055 0.089 0.393 156 W N 4.307 125.591 121.300 -0.027 0.000 2.350 156 W HA -0.309 4.331 4.660 -0.033 0.000 0.289 156 W C -0.278 176.225 176.519 -0.027 0.000 1.215 156 W CA 1.241 58.570 57.345 -0.027 0.000 1.236 156 W CB -0.249 29.201 29.460 -0.017 0.000 1.130 156 W HN 0.505 8.838 8.180 0.255 0.000 0.541 157 V N -7.563 112.469 119.914 0.197 0.000 2.577 157 V HA 0.297 4.458 4.120 0.068 0.000 0.303 157 V C -2.361 173.760 176.094 0.045 0.000 1.042 157 V CA -4.468 57.889 62.300 0.094 0.000 0.872 157 V CB 1.420 33.298 31.823 0.092 0.000 0.998 157 V HN -0.725 7.552 8.190 0.187 0.026 0.423 158 P HA 0.200 4.591 4.420 -0.049 0.000 0.274 158 P C -1.625 175.688 177.300 0.020 0.000 1.237 158 P CA -0.225 62.850 63.100 -0.041 0.000 0.793 158 P CB 0.739 32.351 31.700 -0.147 0.000 0.977 159 V N -4.747 115.202 119.914 0.058 0.000 3.007 159 V HA 0.937 5.287 4.120 0.090 -0.175 0.311 159 V C -1.560 174.635 176.094 0.169 0.000 1.120 159 V CA -2.601 59.758 62.300 0.099 0.000 0.980 159 V CB 4.109 35.980 31.823 0.081 0.000 1.033 159 V HN -0.100 8.117 8.190 0.045 0.000 0.429 160 I N 0.897 121.551 120.570 0.139 0.000 3.181 160 I HA 0.335 4.584 4.170 0.131 0.000 0.311 160 I C -2.754 173.400 176.117 0.062 0.000 1.287 160 I CA -1.468 59.907 61.300 0.125 0.000 0.958 160 I CB 5.304 43.397 38.000 0.155 0.000 1.294 160 I HN -0.023 8.249 8.210 0.104 0.000 0.467 161 N N 3.954 122.673 118.700 0.033 0.000 2.626 161 N HA 0.574 5.514 4.740 0.015 -0.191 0.249 161 N C -0.477 175.028 175.510 -0.009 0.000 1.021 161 N CA -0.997 52.060 53.050 0.012 0.000 0.886 161 N CB 0.376 38.870 38.487 0.011 0.000 1.149 161 N HN 0.003 8.399 8.380 0.027 0.000 0.517 162 L N 3.889 125.106 121.223 -0.010 0.000 2.453 162 L HA 0.407 4.726 4.340 -0.035 0.000 0.261 162 L C -2.054 174.804 176.870 -0.020 0.000 1.179 162 L CA -1.917 52.910 54.840 -0.022 0.000 0.813 162 L CB -0.434 41.615 42.059 -0.018 0.000 1.110 162 L HN 0.119 8.634 8.230 -0.002 -0.286 0.466 163 P HA 0.092 4.501 4.420 -0.017 0.000 0.276 163 P C -1.074 176.218 177.300 -0.013 0.000 1.261 163 P CA -0.734 62.355 63.100 -0.018 0.000 0.800 163 P CB 0.760 32.448 31.700 -0.020 0.000 1.066 164 E N -1.131 119.063 120.200 -0.010 0.000 2.405 164 E HA -0.075 4.270 4.350 -0.008 0.000 0.253 164 E C 0.641 177.237 176.600 -0.006 0.000 1.257 164 E CA -0.526 55.869 56.400 -0.008 0.000 0.960 164 E CB 0.412 30.108 29.700 -0.006 0.000 1.077 164 E HN -0.010 8.344 8.360 -0.010 0.000 0.512 165 R N 0.000 120.498 120.500 -0.004 0.000 2.786 165 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 165 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 165 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 165 R HN 0.000 8.268 8.270 -0.004 0.000 0.535