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 2kks_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITLTKKQME EMLAHARQAL PNEACGLLGG RRDGDDRWVE RVYPLNNLDQ DATA SEQUENCE SPEHFSMDPR EQLTAVKDMR KNGWVMLGNF HSHPATPARP SAEDKRLAFD DATA SEQUENCE PSLSYLIISL AEPQKPVCKS FLIKKDGVDE EEIILKEELE HHHHHH 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 4.387 4.480 -0.156 0.000 0.227 1 M C 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 I N 3.612 124.030 120.570 -0.253 0.000 2.465 2 I HA 0.842 4.937 4.170 -0.420 -0.177 0.291 2 I C -2.579 173.396 176.117 -0.237 0.000 1.014 2 I CA -1.979 59.145 61.300 -0.293 0.000 1.093 2 I CB 4.061 41.929 38.000 -0.219 0.000 1.267 2 I HN 0.067 8.160 8.210 -0.196 0.000 0.431 3 T N 10.177 124.576 114.554 -0.259 0.000 2.848 3 T HA 1.023 5.578 4.350 -0.078 -0.252 0.285 3 T C -1.292 173.386 174.700 -0.037 0.000 0.995 3 T CA -1.237 60.812 62.100 -0.086 0.000 0.970 3 T CB 1.635 70.554 68.868 0.087 0.000 0.976 3 T HN 0.683 8.685 8.240 -0.397 0.000 0.441 4 L N 2.060 123.256 121.223 -0.045 0.000 2.359 4 L HA 0.837 5.280 4.340 -0.039 -0.126 0.256 4 L C -1.363 175.474 176.870 -0.055 0.000 1.026 4 L CA -2.005 52.801 54.840 -0.057 0.000 0.828 4 L CB 3.093 45.093 42.059 -0.097 0.000 1.406 4 L HN 0.531 8.729 8.230 -0.053 0.000 0.413 5 T N -5.181 109.334 114.554 -0.067 0.000 2.912 5 T HA 0.488 5.091 4.350 -0.058 -0.288 0.280 5 T C 1.229 175.890 174.700 -0.064 0.000 0.989 5 T CA -2.306 59.755 62.100 -0.065 0.000 0.995 5 T CB 2.469 71.292 68.868 -0.075 0.000 1.077 5 T HN 0.079 8.274 8.240 -0.076 0.000 0.531 6 K N 2.294 122.661 120.400 -0.055 0.000 2.074 6 K HA -0.453 3.837 4.320 -0.048 0.000 0.209 6 K C 1.708 178.280 176.600 -0.048 0.000 1.048 6 K CA 4.520 60.778 56.287 -0.048 0.000 0.926 6 K CB -0.242 32.236 32.500 -0.038 0.000 0.713 6 K HN -0.024 8.194 8.250 -0.053 0.000 0.444 7 K N -2.295 118.077 120.400 -0.047 0.000 2.097 7 K HA -0.295 4.006 4.320 -0.032 0.000 0.206 7 K C 2.619 179.187 176.600 -0.053 0.000 1.049 7 K CA 3.145 59.408 56.287 -0.041 0.000 0.933 7 K CB -0.571 31.908 32.500 -0.035 0.000 0.717 7 K HN 0.091 8.304 8.250 -0.049 0.008 0.442 8 Q N -1.427 118.330 119.800 -0.072 0.000 2.079 8 Q HA -0.275 4.008 4.340 -0.095 0.000 0.200 8 Q C 2.359 178.288 176.000 -0.120 0.000 0.974 8 Q CA 2.422 58.165 55.803 -0.100 0.000 0.840 8 Q CB -0.442 28.229 28.738 -0.112 0.000 0.898 8 Q HN -0.660 7.476 8.270 -0.071 0.091 0.430 9 M N 1.694 121.234 119.600 -0.101 0.000 2.080 9 M HA -0.468 3.936 4.480 -0.127 0.000 0.260 9 M C 1.562 177.819 176.300 -0.071 0.000 1.068 9 M CA 4.180 59.423 55.300 -0.096 0.000 1.109 9 M CB 0.013 32.569 32.600 -0.073 0.000 1.342 9 M HN 0.100 8.337 8.290 -0.088 0.000 0.405 10 E N -1.518 118.652 120.200 -0.050 0.000 2.085 10 E HA -0.379 3.959 4.350 -0.019 0.000 0.194 10 E C 2.607 179.196 176.600 -0.018 0.000 0.994 10 E CA 3.313 59.697 56.400 -0.027 0.000 0.801 10 E CB -0.799 28.888 29.700 -0.020 0.000 0.743 10 E HN 0.245 8.575 8.360 -0.051 0.000 0.453 11 E N -0.097 120.081 120.200 -0.036 0.000 2.077 11 E HA -0.292 4.061 4.350 0.006 0.000 0.193 11 E C 2.724 179.321 176.600 -0.005 0.000 0.989 11 E CA 2.856 59.242 56.400 -0.023 0.000 0.800 11 E CB -0.088 29.580 29.700 -0.053 0.000 0.746 11 E HN -0.081 8.058 8.360 -0.052 0.189 0.452 12 M N -0.583 118.964 119.600 -0.090 0.000 2.132 12 M HA -0.445 4.004 4.480 -0.051 0.000 0.263 12 M C 2.251 178.585 176.300 0.057 0.000 1.065 12 M CA 4.597 59.837 55.300 -0.100 0.000 1.122 12 M CB 0.193 32.596 32.600 -0.329 0.000 1.365 12 M HN 0.132 8.343 8.290 -0.132 0.000 0.411 13 L N -1.166 120.065 121.223 0.013 0.000 2.042 13 L HA -0.482 3.879 4.340 0.035 0.000 0.210 13 L C 2.120 179.026 176.870 0.059 0.000 1.076 13 L CA 3.093 57.952 54.840 0.031 0.000 0.749 13 L CB -0.734 41.329 42.059 0.006 0.000 0.893 13 L HN 0.416 8.521 8.230 -0.027 0.109 0.432 14 A N -1.748 121.113 122.820 0.068 0.000 1.902 14 A HA -0.362 3.992 4.320 0.057 0.000 0.217 14 A C 1.865 179.527 177.584 0.130 0.000 1.181 14 A CA 3.182 55.267 52.037 0.081 0.000 0.623 14 A CB -0.951 18.091 19.000 0.071 0.000 0.818 14 A HN 0.360 8.435 8.150 0.051 0.106 0.443 15 H N 0.079 119.196 119.070 0.079 0.000 2.389 15 H HA -0.281 4.335 4.556 0.101 0.000 0.299 15 H C 1.876 177.278 175.328 0.124 0.000 1.081 15 H CA 2.627 58.749 56.048 0.123 0.000 1.345 15 H CB 0.007 29.898 29.762 0.215 0.000 1.393 15 H HN -0.277 8.079 8.280 0.250 0.075 0.520 16 A N -0.588 122.274 122.820 0.071 0.000 1.858 16 A HA -0.390 3.904 4.320 -0.043 0.000 0.216 16 A C 2.120 179.689 177.584 -0.026 0.000 1.190 16 A CA 3.285 55.325 52.037 0.005 0.000 0.617 16 A CB -0.515 18.522 19.000 0.061 0.000 0.827 16 A HN 0.155 8.304 8.150 0.166 0.101 0.443 17 R N -3.742 116.762 120.500 0.006 0.000 2.115 17 R HA -0.285 4.059 4.340 0.006 0.000 0.230 17 R C 2.668 178.965 176.300 -0.005 0.000 1.111 17 R CA 2.514 58.618 56.100 0.006 0.000 0.976 17 R CB -0.156 30.155 30.300 0.018 0.000 0.870 17 R HN -0.585 7.702 8.270 0.028 0.000 0.445 18 Q N -0.347 119.448 119.800 -0.009 0.000 2.112 18 Q HA -0.261 4.089 4.340 0.017 0.000 0.206 18 Q C 1.217 177.194 176.000 -0.038 0.000 0.987 18 Q CA 2.493 58.294 55.803 -0.004 0.000 0.858 18 Q CB -0.150 28.611 28.738 0.038 0.000 0.905 18 Q HN -0.327 7.931 8.270 0.005 0.015 0.420 19 A N -2.178 120.574 122.820 -0.113 0.000 2.016 19 A HA -0.013 4.266 4.320 -0.068 0.000 0.217 19 A C 0.039 177.603 177.584 -0.033 0.000 1.162 19 A CA 1.035 53.012 52.037 -0.101 0.000 0.662 19 A CB 0.533 19.417 19.000 -0.194 0.000 0.812 19 A HN -0.595 7.443 8.150 -0.164 0.014 0.450 20 L N -2.293 118.917 121.223 -0.020 0.000 2.543 20 L HA -0.150 4.403 4.340 0.013 -0.205 0.285 20 L C -0.704 176.172 176.870 0.009 0.000 1.236 20 L CA -0.681 54.162 54.840 0.004 0.000 0.871 20 L CB -0.075 41.990 42.059 0.009 0.000 1.121 20 L HN -0.931 7.144 8.230 -0.031 0.136 0.501 21 P HA 0.098 4.532 4.420 0.023 0.000 0.255 21 P C -0.852 176.467 177.300 0.032 0.000 1.301 21 P CA -0.461 62.652 63.100 0.022 0.000 0.817 21 P CB 0.305 32.017 31.700 0.020 0.000 1.259 22 N N -0.853 117.865 118.700 0.030 0.000 2.445 22 N HA 0.030 4.805 4.740 0.058 0.000 0.264 22 N C -0.941 174.601 175.510 0.053 0.000 1.227 22 N CA 0.472 53.550 53.050 0.046 0.000 0.963 22 N CB 1.365 39.875 38.487 0.039 0.000 1.188 22 N HN -0.366 7.940 8.380 0.020 0.086 0.491 23 E N -0.008 120.249 120.200 0.096 0.000 2.319 23 E HA 0.157 4.615 4.350 0.096 -0.050 0.268 23 E C -1.309 175.325 176.600 0.055 0.000 1.050 23 E CA -0.323 56.148 56.400 0.118 0.000 0.878 23 E CB 1.201 31.047 29.700 0.244 0.000 1.066 23 E HN -0.065 8.364 8.360 0.115 0.000 0.406 24 A N 1.481 124.307 122.820 0.009 0.000 2.256 24 A HA 0.476 4.692 4.320 -0.174 0.000 0.317 24 A C -0.960 176.617 177.584 -0.011 0.000 1.318 24 A CA -1.329 50.647 52.037 -0.103 0.000 0.894 24 A CB 1.014 19.871 19.000 -0.238 0.000 1.165 24 A HN 0.011 8.183 8.150 0.036 0.000 0.525 25 C N 0.270 119.580 119.300 0.017 0.000 2.505 25 C HA 1.122 5.563 4.460 -0.383 -0.211 0.358 25 C C -0.483 174.281 174.990 -0.377 0.000 1.226 25 C CA -3.020 55.885 59.018 -0.189 0.000 1.900 25 C CB 3.884 31.646 27.740 0.037 0.000 2.306 25 C HN 0.226 8.513 8.230 0.096 0.000 0.512 26 G N -1.590 106.802 108.800 -0.681 0.000 2.333 26 G HA2 0.351 4.207 3.960 -0.173 0.000 0.288 26 G HA3 0.351 4.111 3.960 -0.497 -0.098 0.288 26 G C -2.913 171.823 174.900 -0.273 0.000 1.286 26 G CA 0.519 45.343 45.100 -0.460 0.000 0.865 26 G HN -0.106 7.791 8.290 -0.655 0.000 0.506 27 L N -1.933 119.355 121.223 0.107 0.000 2.279 27 L HA 0.562 5.053 4.340 0.097 -0.093 0.262 27 L C -1.751 175.328 176.870 0.349 0.000 1.019 27 L CA -1.504 53.431 54.840 0.158 0.000 0.823 27 L CB 4.742 46.792 42.059 -0.015 0.000 1.358 27 L HN 0.332 8.686 8.230 0.207 0.000 0.432 28 L N -1.956 119.376 121.223 0.182 0.000 2.362 28 L HA 0.512 5.011 4.340 0.265 0.000 0.275 28 L C -1.159 175.748 176.870 0.062 0.000 0.998 28 L CA -1.301 53.633 54.840 0.157 0.000 0.820 28 L CB 2.670 44.766 42.059 0.061 0.000 1.270 28 L HN 0.529 8.808 8.230 0.082 0.000 0.415 29 G N 0.564 109.480 108.800 0.194 0.000 2.481 29 G HA2 0.827 4.935 3.960 0.008 0.000 0.315 29 G HA3 0.827 4.989 3.960 0.336 0.000 0.315 29 G C -2.274 172.652 174.900 0.043 0.000 1.231 29 G CA -1.481 43.711 45.100 0.153 0.000 0.968 29 G HN 0.623 9.132 8.290 0.365 0.000 0.482 30 G N -0.096 108.663 108.800 -0.067 0.000 2.591 30 G HA2 0.210 3.481 3.960 -1.149 0.000 0.104 30 G HA3 0.210 4.194 3.960 -0.344 -0.230 0.104 30 G C -2.813 171.958 174.900 -0.215 0.000 1.097 30 G CA 0.795 45.629 45.100 -0.443 0.000 1.076 30 G HN -0.162 8.170 8.290 0.070 0.000 0.485 31 R N 1.225 121.682 120.500 -0.072 0.000 2.637 31 R HA 0.464 4.878 4.340 0.124 0.000 0.291 31 R C -1.812 174.655 176.300 0.278 0.000 0.963 31 R CA -1.176 55.004 56.100 0.134 0.000 0.901 31 R CB 3.993 34.371 30.300 0.129 0.000 1.160 31 R HN -0.130 8.110 8.270 -0.049 0.000 0.457 32 R N 3.552 124.181 120.500 0.216 0.000 2.476 32 R HA 0.748 5.302 4.340 0.045 -0.187 0.305 32 R C -1.726 174.695 176.300 0.201 0.000 0.965 32 R CA -1.216 54.962 56.100 0.131 0.000 0.867 32 R CB 2.062 32.379 30.300 0.028 0.000 1.176 32 R HN 0.311 8.692 8.270 0.185 0.000 0.447 33 D N 6.392 126.944 120.400 0.252 0.000 2.990 33 D HA 0.152 4.897 4.640 0.175 0.000 0.227 33 D C -0.343 176.057 176.300 0.167 0.000 1.249 33 D CA 0.175 54.342 54.000 0.278 0.000 0.891 33 D CB 2.217 43.275 40.800 0.430 0.000 1.647 33 D HN 0.405 8.815 8.370 0.065 0.000 0.530 34 G N 4.148 113.009 108.800 0.102 0.000 2.225 34 G HA2 -0.333 3.655 3.960 0.047 0.000 0.267 34 G HA3 -0.333 3.671 3.960 0.074 0.000 0.267 34 G C -0.790 174.101 174.900 -0.014 0.000 1.024 34 G CA 0.815 45.947 45.100 0.052 0.000 0.784 34 G HN 0.459 8.809 8.290 0.101 0.000 0.507 35 D N -4.773 115.610 120.400 -0.028 0.000 2.495 35 D HA -0.357 4.255 4.640 -0.046 0.000 0.175 35 D C -0.915 175.289 176.300 -0.159 0.000 1.040 35 D CA 1.801 55.761 54.000 -0.066 0.000 1.049 35 D CB -0.053 40.718 40.800 -0.049 0.000 1.105 35 D HN 0.133 8.477 8.370 0.005 0.029 0.457 36 D N -0.994 119.251 120.400 -0.259 0.000 2.357 36 D HA 0.176 4.681 4.640 -0.403 -0.108 0.242 36 D C -0.144 175.711 176.300 -0.741 0.000 1.153 36 D CA 1.612 55.298 54.000 -0.524 0.000 0.918 36 D CB 1.008 41.391 40.800 -0.694 0.000 1.181 36 D HN -0.653 7.469 8.370 -0.185 0.138 0.435 37 R N -1.879 118.133 120.500 -0.812 0.000 2.561 37 R HA 0.615 4.852 4.340 -0.426 -0.153 0.297 37 R C -1.190 174.698 176.300 -0.687 0.000 0.969 37 R CA -1.222 54.532 56.100 -0.577 0.000 0.879 37 R CB 2.890 33.019 30.300 -0.285 0.000 1.178 37 R HN 0.071 7.872 8.270 -0.781 0.000 0.445 38 W N 2.780 124.012 121.300 -0.113 0.000 2.362 38 W HA 0.639 5.444 4.660 -0.130 -0.223 0.316 38 W C -1.032 175.372 176.519 -0.191 0.000 1.024 38 W CA -1.647 55.611 57.345 -0.146 0.000 1.270 38 W CB 2.090 31.457 29.460 -0.155 0.000 1.273 38 W HN 1.132 9.360 8.180 0.081 0.000 0.424 39 V N 5.718 125.624 119.914 -0.013 0.000 2.387 39 V HA -0.099 4.105 4.120 -0.092 -0.139 0.260 39 V C -0.669 175.348 176.094 -0.128 0.000 1.054 39 V CA 0.211 62.462 62.300 -0.083 0.000 0.967 39 V CB -1.327 30.442 31.823 -0.091 0.000 1.036 39 V HN 0.821 9.000 8.190 -0.019 0.000 0.481 40 E N 5.964 126.010 120.200 -0.256 0.000 2.460 40 E HA 0.140 4.362 4.350 -0.214 0.000 0.200 40 E C -0.441 176.016 176.600 -0.238 0.000 1.011 40 E CA -0.285 55.914 56.400 -0.334 0.000 0.912 40 E CB 1.136 30.449 29.700 -0.646 0.000 0.953 40 E HN -0.096 8.073 8.360 -0.319 0.000 0.494 41 R N -0.827 119.590 120.500 -0.140 0.000 2.515 41 R HA 0.198 4.626 4.340 -0.026 -0.103 0.278 41 R C -2.501 173.841 176.300 0.070 0.000 1.107 41 R CA -0.659 55.443 56.100 0.004 0.000 0.945 41 R CB 3.450 33.844 30.300 0.158 0.000 1.219 41 R HN -0.292 7.891 8.270 -0.144 0.000 0.434 42 V N 6.859 126.762 119.914 -0.017 0.000 2.583 42 V HA -0.014 4.167 4.120 0.102 0.000 0.287 42 V C -0.399 175.721 176.094 0.044 0.000 1.051 42 V CA -0.353 61.962 62.300 0.024 0.000 1.010 42 V CB 0.651 32.404 31.823 -0.116 0.000 0.988 42 V HN 0.142 8.537 8.190 -0.060 -0.241 0.478 43 Y N 6.392 126.762 120.300 0.116 0.000 2.854 43 Y HA 0.407 4.995 4.550 0.064 0.000 0.330 43 Y C -2.086 173.850 175.900 0.060 0.000 1.037 43 Y CA -2.989 55.168 58.100 0.095 0.000 1.263 43 Y CB 0.869 39.389 38.460 0.100 0.000 1.120 43 Y HN 0.798 9.390 8.280 0.520 0.000 0.532 44 P HA 0.101 4.179 4.420 -0.570 0.000 0.271 44 P C -1.130 176.097 177.300 -0.122 0.000 1.380 44 P CA 0.348 63.252 63.100 -0.328 0.000 0.992 44 P CB -0.654 30.782 31.700 -0.440 0.000 1.230 45 L N 1.146 122.340 121.223 -0.049 0.000 2.529 45 L HA -0.003 4.374 4.340 0.060 0.000 0.223 45 L C -0.142 176.781 176.870 0.087 0.000 1.113 45 L CA -0.081 54.786 54.840 0.044 0.000 0.861 45 L CB 0.276 42.363 42.059 0.047 0.000 1.012 45 L HN -0.161 8.010 8.230 -0.097 0.000 0.461 46 N N -2.631 116.173 118.700 0.173 0.000 5.131 46 N HA -0.333 4.671 4.740 0.440 0.000 0.362 46 N C -1.691 173.908 175.510 0.148 0.000 1.524 46 N CA 0.744 53.946 53.050 0.253 0.000 2.717 46 N CB 0.382 38.976 38.487 0.178 0.000 0.499 46 N HN -0.793 7.611 8.380 0.133 0.056 0.748 47 N N 1.389 120.161 118.700 0.119 0.000 2.406 47 N HA -0.121 4.681 4.740 0.104 0.000 0.265 47 N C 0.397 175.950 175.510 0.072 0.000 1.203 47 N CA 0.634 53.740 53.050 0.093 0.000 0.945 47 N CB -0.325 38.212 38.487 0.083 0.000 1.165 47 N HN 0.168 8.614 8.380 0.110 0.000 0.485 48 L N 3.939 125.199 121.223 0.063 0.000 2.622 48 L HA 0.013 4.379 4.340 0.043 0.000 0.233 48 L C 0.493 177.382 176.870 0.033 0.000 1.156 48 L CA 0.345 55.211 54.840 0.043 0.000 0.866 48 L CB -0.948 41.132 42.059 0.035 0.000 0.980 48 L HN 0.245 8.849 8.230 0.069 -0.333 0.448 49 D N -1.236 119.188 120.400 0.039 0.000 2.530 49 D HA 0.126 4.778 4.640 0.019 0.000 0.282 49 D C -0.425 175.896 176.300 0.036 0.000 1.204 49 D CA -0.141 53.878 54.000 0.031 0.000 1.093 49 D CB 1.993 42.812 40.800 0.032 0.000 1.154 49 D HN -0.939 7.533 8.370 0.055 -0.068 0.593 50 Q N -2.460 117.359 119.800 0.032 0.000 2.127 50 Q HA 0.122 4.481 4.340 0.032 0.000 0.222 50 Q C -0.906 175.113 176.000 0.031 0.000 0.794 50 Q CA -0.401 55.419 55.803 0.028 0.000 1.010 50 Q CB 1.556 30.304 28.738 0.017 0.000 1.170 50 Q HN 0.123 8.411 8.270 0.029 0.000 0.479 51 S N 3.167 118.895 115.700 0.047 0.000 2.584 51 S HA 0.244 4.726 4.470 0.020 0.000 0.273 51 S C -1.049 173.599 174.600 0.081 0.000 1.311 51 S CA -1.630 56.602 58.200 0.053 0.000 1.034 51 S CB 0.291 63.541 63.200 0.084 0.000 0.939 51 S HN -0.597 7.863 8.310 0.055 -0.117 0.513 52 P HA 0.071 4.538 4.420 0.078 0.000 0.228 52 P C -0.336 177.045 177.300 0.136 0.000 1.166 52 P CA 1.463 64.611 63.100 0.079 0.000 0.812 52 P CB 0.691 32.415 31.700 0.040 0.000 0.857 53 E N -5.047 115.248 120.200 0.160 0.000 2.391 53 E HA 0.013 4.533 4.350 0.283 0.000 0.206 53 E C -0.997 175.891 176.600 0.481 0.000 0.851 53 E CA 0.319 56.872 56.400 0.255 0.000 1.059 53 E CB 1.303 31.069 29.700 0.111 0.000 1.065 53 E HN -0.103 8.322 8.360 0.109 0.000 0.512 54 H N -2.366 116.822 119.070 0.197 0.000 2.505 54 H HA 0.142 4.910 4.556 0.353 0.000 0.351 54 H C -0.530 174.937 175.328 0.232 0.000 1.151 54 H CA -0.887 55.294 56.048 0.221 0.000 1.339 54 H CB 1.686 31.491 29.762 0.072 0.000 1.483 54 H HN -0.576 7.888 8.280 0.306 0.000 0.558 55 F N -1.143 118.836 119.950 0.049 0.000 2.557 55 F HA 0.301 4.855 4.527 0.044 0.000 0.336 55 F C -1.992 173.795 175.800 -0.021 0.000 1.058 55 F CA -2.484 55.501 58.000 -0.025 0.000 0.988 55 F CB 1.878 40.752 39.000 -0.210 0.000 1.275 55 F HN 0.020 8.518 8.300 0.329 0.000 0.488 56 S N 0.031 115.704 115.700 -0.044 0.000 2.718 56 S HA 0.174 4.471 4.470 -0.288 0.000 0.300 56 S C 0.339 174.925 174.600 -0.024 0.000 1.117 56 S CA -1.645 56.475 58.200 -0.134 0.000 1.002 56 S CB 2.154 65.343 63.200 -0.018 0.000 1.092 56 S HN 0.184 8.585 8.310 0.152 0.000 0.542 57 M N 1.588 121.173 119.600 -0.026 0.000 2.431 57 M HA 0.132 4.707 4.480 0.159 0.000 0.237 57 M C -1.091 175.240 176.300 0.051 0.000 1.130 57 M CA -1.376 53.967 55.300 0.071 0.000 1.002 57 M CB 0.079 32.733 32.600 0.089 0.000 1.524 57 M HN 0.291 8.550 8.290 -0.053 0.000 0.482 58 D N -1.386 119.036 120.400 0.037 0.000 3.038 58 D HA -0.227 4.431 4.640 0.030 0.000 0.229 58 D C -1.566 174.749 176.300 0.024 0.000 1.182 58 D CA 0.703 54.722 54.000 0.033 0.000 0.852 58 D CB -2.211 38.613 40.800 0.039 0.000 0.932 58 D HN -0.579 7.714 8.370 0.030 0.095 0.406 59 P HA -0.199 4.434 4.420 0.011 -0.206 0.214 59 P C 1.308 178.614 177.300 0.010 0.000 1.163 59 P CA 2.517 65.622 63.100 0.009 0.000 0.883 59 P CB 0.149 31.848 31.700 -0.002 0.000 0.788 60 R N -3.854 116.653 120.500 0.012 0.000 2.092 60 R HA -0.318 4.028 4.340 0.010 0.000 0.231 60 R C 2.120 178.433 176.300 0.021 0.000 1.119 60 R CA 3.711 59.820 56.100 0.014 0.000 0.970 60 R CB -0.902 29.407 30.300 0.015 0.000 0.864 60 R HN 0.090 8.368 8.270 0.013 0.000 0.440 61 E N -0.522 119.695 120.200 0.028 0.000 2.153 61 E HA -0.229 4.148 4.350 0.045 0.000 0.194 61 E C 2.465 179.085 176.600 0.034 0.000 0.988 61 E CA 2.923 59.346 56.400 0.039 0.000 0.811 61 E CB -1.194 28.534 29.700 0.047 0.000 0.746 61 E HN 0.212 8.588 8.360 0.027 0.000 0.466 62 Q N -0.379 119.432 119.800 0.019 0.000 2.077 62 Q HA -0.360 3.976 4.340 -0.007 0.000 0.206 62 Q C 2.425 178.426 176.000 0.003 0.000 0.989 62 Q CA 3.168 58.974 55.803 0.004 0.000 0.853 62 Q CB -0.319 28.421 28.738 0.004 0.000 0.907 62 Q HN 0.072 8.248 8.270 0.019 0.106 0.418 63 L N -1.793 119.436 121.223 0.010 0.000 2.131 63 L HA -0.242 4.101 4.340 0.005 0.000 0.210 63 L C 1.749 178.630 176.870 0.018 0.000 1.092 63 L CA 3.021 57.867 54.840 0.010 0.000 0.759 63 L CB -0.354 41.711 42.059 0.009 0.000 0.903 63 L HN -0.663 7.574 8.230 0.012 0.000 0.435 64 T N 1.468 116.040 114.554 0.030 0.000 2.737 64 T HA -0.407 3.967 4.350 0.040 0.000 0.265 64 T C 1.758 176.501 174.700 0.073 0.000 1.038 64 T CA 5.082 67.211 62.100 0.048 0.000 1.144 64 T CB -0.472 68.431 68.868 0.058 0.000 0.866 64 T HN -0.549 7.610 8.240 0.029 0.099 0.434 65 A N 1.149 124.008 122.820 0.066 0.000 1.877 65 A HA -0.202 4.248 4.320 0.218 0.000 0.216 65 A C 1.923 179.490 177.584 -0.028 0.000 1.186 65 A CA 3.107 55.172 52.037 0.047 0.000 0.620 65 A CB -0.828 18.127 19.000 -0.074 0.000 0.822 65 A HN 0.263 8.260 8.150 0.048 0.181 0.443 66 V N -1.101 118.794 119.914 -0.033 0.000 2.490 66 V HA -0.448 3.643 4.120 -0.048 0.000 0.250 66 V C 1.770 177.869 176.094 0.007 0.000 1.061 66 V CA 4.279 66.564 62.300 -0.025 0.000 1.064 66 V CB -0.537 31.277 31.823 -0.016 0.000 0.670 66 V HN 0.115 8.291 8.190 -0.023 0.000 0.461 67 K N -0.733 119.678 120.400 0.019 0.000 2.148 67 K HA -0.363 3.963 4.320 0.009 0.000 0.204 67 K C 1.902 178.518 176.600 0.027 0.000 1.050 67 K CA 3.339 59.637 56.287 0.019 0.000 0.942 67 K CB -0.396 32.115 32.500 0.019 0.000 0.724 67 K HN -0.626 7.539 8.250 0.020 0.097 0.446 68 D N -0.272 120.170 120.400 0.070 0.000 2.103 68 D HA -0.223 4.443 4.640 0.044 0.000 0.199 68 D C 2.166 178.513 176.300 0.078 0.000 0.978 68 D CA 3.229 57.290 54.000 0.102 0.000 0.829 68 D CB 0.294 41.254 40.800 0.266 0.000 0.981 68 D HN -0.515 7.786 8.370 0.085 0.120 0.464 69 M N -0.886 118.779 119.600 0.108 0.000 2.202 69 M HA -0.355 4.417 4.480 0.179 -0.184 0.262 69 M C 2.801 179.118 176.300 0.028 0.000 1.063 69 M CA 3.569 58.934 55.300 0.107 0.000 1.097 69 M CB -0.057 32.595 32.600 0.086 0.000 1.382 69 M HN -0.116 8.232 8.290 0.096 0.000 0.413 70 R N -3.942 116.561 120.500 0.006 0.000 2.189 70 R HA -0.151 4.188 4.340 -0.001 0.000 0.218 70 R C 1.917 178.182 176.300 -0.059 0.000 1.074 70 R CA 1.738 57.829 56.100 -0.014 0.000 0.991 70 R CB -0.757 29.539 30.300 -0.006 0.000 0.883 70 R HN -0.419 7.747 8.270 0.015 0.113 0.457 71 K N -1.210 119.141 120.400 -0.081 0.000 2.062 71 K HA -0.131 4.121 4.320 -0.113 0.000 0.205 71 K C 0.952 177.420 176.600 -0.221 0.000 1.051 71 K CA 2.058 58.267 56.287 -0.129 0.000 0.941 71 K CB 0.248 32.680 32.500 -0.113 0.000 0.719 71 K HN -0.293 7.769 8.250 -0.054 0.156 0.440 72 N N -4.167 114.354 118.700 -0.299 0.000 2.356 72 N HA -0.024 4.437 4.740 -0.465 0.000 0.178 72 N C 0.782 176.003 175.510 -0.482 0.000 1.075 72 N CA -0.172 52.562 53.050 -0.526 0.000 0.889 72 N CB 0.390 38.318 38.487 -0.931 0.000 0.999 72 N HN -0.575 7.664 8.380 -0.235 0.000 0.464 73 G N -0.536 108.115 108.800 -0.249 0.000 2.131 73 G HA2 -0.242 3.718 3.960 0.001 0.000 0.201 73 G HA3 -0.242 3.699 3.960 -0.031 0.000 0.201 73 G C -0.219 174.784 174.900 0.172 0.000 1.000 73 G CA -0.013 45.061 45.100 -0.044 0.000 0.680 73 G HN -0.215 7.865 8.290 -0.189 0.097 0.514 74 W N -1.827 119.520 121.300 0.080 0.000 2.492 74 W HA 0.199 4.916 4.660 0.096 0.000 0.373 74 W C -1.705 174.846 176.519 0.054 0.000 1.323 74 W CA -1.985 55.413 57.345 0.088 0.000 1.406 74 W CB 1.327 30.860 29.460 0.122 0.000 1.398 74 W HN -0.216 8.273 8.180 0.054 -0.277 0.671 75 V N -7.486 112.604 119.914 0.292 0.000 3.126 75 V HA 0.420 4.610 4.120 0.116 0.000 0.314 75 V C -1.391 174.743 176.094 0.066 0.000 1.138 75 V CA -2.926 59.457 62.300 0.139 0.000 1.034 75 V CB 3.370 35.259 31.823 0.110 0.000 1.075 75 V HN 0.730 9.102 8.190 0.305 0.000 0.442 76 M N 1.270 120.876 119.600 0.010 0.000 2.120 76 M HA 0.169 4.599 4.480 -0.082 0.000 0.354 76 M C -1.200 175.084 176.300 -0.027 0.000 1.287 76 M CA 0.309 55.584 55.300 -0.041 0.000 1.103 76 M CB 0.670 33.238 32.600 -0.054 0.000 1.623 76 M HN 0.020 8.322 8.290 0.020 0.000 0.471 77 L N 3.248 124.448 121.223 -0.038 0.000 2.253 77 L HA 0.088 4.404 4.340 -0.040 0.000 0.205 77 L C 0.078 176.920 176.870 -0.047 0.000 1.078 77 L CA -0.104 54.710 54.840 -0.044 0.000 0.805 77 L CB 0.451 42.477 42.059 -0.055 0.000 0.963 77 L HN 0.253 8.455 8.230 -0.047 0.000 0.459 78 G N -4.741 104.029 108.800 -0.050 0.000 2.367 78 G HA2 -0.005 3.902 3.960 -0.089 0.000 0.272 78 G HA3 -0.005 4.008 3.960 -0.067 -0.093 0.272 78 G C -3.293 171.560 174.900 -0.077 0.000 1.271 78 G CA 0.103 45.159 45.100 -0.075 0.000 0.893 78 G HN -0.842 7.421 8.290 -0.046 0.000 0.485 79 N N -1.602 117.009 118.700 -0.149 0.000 2.697 79 N HA 0.518 5.347 4.740 0.045 -0.062 0.272 79 N C -2.252 173.273 175.510 0.024 0.000 1.381 79 N CA -1.013 51.973 53.050 -0.106 0.000 0.797 79 N CB 4.210 42.513 38.487 -0.307 0.000 1.523 79 N HN 0.542 8.787 8.380 -0.225 0.000 0.518 80 F N -5.878 114.012 119.950 -0.101 0.000 2.619 80 F HA 0.967 5.698 4.527 -0.060 -0.240 0.308 80 F C -2.539 173.267 175.800 0.010 0.000 1.097 80 F CA -1.727 56.242 58.000 -0.051 0.000 0.953 80 F CB 3.181 42.164 39.000 -0.029 0.000 1.287 80 F HN 0.377 8.553 8.300 -0.207 0.000 0.446 81 H N -2.758 116.195 119.070 -0.196 0.000 3.026 81 H HA 0.882 5.491 4.556 -0.286 -0.225 0.352 81 H C -1.202 174.019 175.328 -0.179 0.000 1.090 81 H CA -2.067 53.810 56.048 -0.285 0.000 1.268 81 H CB 3.281 32.733 29.762 -0.517 0.000 1.816 81 H HN 1.062 9.325 8.280 -0.028 0.000 0.518 82 S N 2.808 118.431 115.700 -0.128 0.000 2.472 82 S HA 0.526 5.004 4.470 -0.308 -0.193 0.303 82 S C -0.575 173.970 174.600 -0.091 0.000 1.099 82 S CA -0.931 57.175 58.200 -0.156 0.000 1.077 82 S CB 2.091 65.308 63.200 0.028 0.000 1.031 82 S HN 0.606 8.798 8.310 0.002 0.119 0.487 83 H N 5.380 124.437 119.070 -0.020 0.000 2.582 83 H HA 0.261 4.853 4.556 0.060 0.000 0.345 83 H C -0.302 175.041 175.328 0.025 0.000 1.104 83 H CA -1.290 54.772 56.048 0.022 0.000 1.390 83 H CB 0.442 30.212 29.762 0.013 0.000 1.461 83 H HN 0.076 8.235 8.280 -0.203 0.000 0.551 84 P HA -0.215 4.247 4.420 0.071 0.000 0.213 84 P C -1.195 176.147 177.300 0.070 0.000 1.170 84 P CA 2.032 65.186 63.100 0.089 0.000 0.898 84 P CB 0.518 32.261 31.700 0.071 0.000 0.787 85 A N -7.109 115.750 122.820 0.066 0.000 2.622 85 A HA 0.324 4.757 4.320 0.048 -0.085 0.283 85 A C -1.435 176.176 177.584 0.044 0.000 0.998 85 A CA -0.507 51.558 52.037 0.047 0.000 0.985 85 A CB 0.446 19.463 19.000 0.029 0.000 1.236 85 A HN -0.032 8.159 8.150 0.069 0.000 0.559 86 T N -1.542 113.050 114.554 0.064 0.000 2.952 86 T HA 0.523 4.883 4.350 0.017 0.000 0.286 86 T C -2.127 172.635 174.700 0.103 0.000 1.024 86 T CA -3.387 58.734 62.100 0.036 0.000 1.029 86 T CB 0.979 69.803 68.868 -0.072 0.000 1.094 86 T HN -0.529 7.773 8.240 0.103 0.000 0.515 87 P HA 0.181 4.652 4.420 0.085 0.000 0.286 87 P C -0.348 177.061 177.300 0.182 0.000 1.293 87 P CA -0.946 62.214 63.100 0.100 0.000 0.770 87 P CB 0.691 32.423 31.700 0.054 0.000 1.206 88 A N -1.591 121.300 122.820 0.118 0.000 2.529 88 A HA -0.062 4.295 4.320 0.061 0.000 0.269 88 A C -0.620 176.966 177.584 0.003 0.000 1.509 88 A CA -0.681 51.413 52.037 0.096 0.000 0.857 88 A CB 0.840 19.943 19.000 0.170 0.000 1.531 88 A HN 0.110 8.316 8.150 0.094 0.000 0.541 89 R N -4.947 115.420 120.500 -0.222 0.000 1.008 89 R HA -0.203 3.169 4.340 -1.614 0.000 0.429 89 R C -2.431 173.647 176.300 -0.371 0.000 1.364 89 R CA -0.009 55.703 56.100 -0.647 0.000 1.225 89 R CB -1.561 28.531 30.300 -0.346 0.000 3.501 89 R HN 0.185 8.411 8.270 -0.073 0.000 0.510 90 P HA 0.172 4.705 4.420 -0.027 -0.129 0.281 90 P C -0.713 176.525 177.300 -0.103 0.000 1.252 90 P CA -0.563 62.435 63.100 -0.170 0.000 0.778 90 P CB 0.761 32.336 31.700 -0.209 0.000 0.895 91 S N 2.425 118.117 115.700 -0.013 0.000 2.655 91 S HA -0.040 4.407 4.470 -0.038 0.000 0.265 91 S C 1.469 176.046 174.600 -0.039 0.000 1.240 91 S CA -1.246 56.943 58.200 -0.019 0.000 0.986 91 S CB 1.566 64.780 63.200 0.023 0.000 0.985 91 S HN -0.061 8.285 8.310 0.060 0.000 0.562 92 A N 1.720 124.524 122.820 -0.027 0.000 1.877 92 A HA -0.211 4.078 4.320 -0.052 0.000 0.216 92 A C 1.650 179.210 177.584 -0.039 0.000 1.186 92 A CA 3.480 55.496 52.037 -0.034 0.000 0.620 92 A CB -0.156 18.833 19.000 -0.018 0.000 0.822 92 A HN 0.642 8.784 8.150 -0.014 0.000 0.443 93 E N -3.226 116.973 120.200 -0.002 0.000 2.152 93 E HA -0.312 4.032 4.350 -0.011 0.000 0.192 93 E C 1.554 178.061 176.600 -0.155 0.000 0.983 93 E CA 2.421 58.824 56.400 0.005 0.000 0.818 93 E CB -0.802 29.012 29.700 0.190 0.000 0.758 93 E HN 0.404 8.783 8.360 0.033 0.000 0.467 94 D N -0.137 120.134 120.400 -0.214 0.000 2.117 94 D HA -0.245 4.041 4.640 -0.589 0.000 0.197 94 D C 2.054 178.281 176.300 -0.122 0.000 0.987 94 D CA 2.936 56.777 54.000 -0.265 0.000 0.829 94 D CB -0.104 40.681 40.800 -0.025 0.000 0.961 94 D HN -0.053 8.194 8.370 -0.090 0.069 0.460 95 K N -1.112 119.212 120.400 -0.127 0.000 2.217 95 K HA -0.242 3.963 4.320 -0.191 0.000 0.202 95 K C 2.195 178.654 176.600 -0.235 0.000 1.051 95 K CA 2.203 58.386 56.287 -0.174 0.000 0.952 95 K CB -0.365 32.041 32.500 -0.156 0.000 0.736 95 K HN 0.147 8.220 8.250 -0.109 0.112 0.453 96 R N -3.319 117.050 120.500 -0.219 0.000 2.237 96 R HA -0.186 4.007 4.340 -0.244 0.000 0.219 96 R C 1.199 177.206 176.300 -0.489 0.000 1.080 96 R CA 1.029 56.971 56.100 -0.262 0.000 0.995 96 R CB -0.847 29.361 30.300 -0.152 0.000 0.875 96 R HN -0.618 7.412 8.270 -0.174 0.135 0.462 97 L N -3.522 117.412 121.223 -0.481 0.000 2.552 97 L HA -0.056 3.785 4.340 -0.831 0.000 0.227 97 L C -0.004 176.394 176.870 -0.786 0.000 1.146 97 L CA 0.156 54.587 54.840 -0.681 0.000 0.858 97 L CB -0.232 41.475 42.059 -0.586 0.000 0.969 97 L HN -0.838 7.022 8.230 -0.341 0.165 0.451 98 A N -0.931 121.545 122.820 -0.574 0.000 2.539 98 A HA -0.001 4.264 4.320 -0.092 0.000 0.306 98 A C -0.680 176.666 177.584 -0.395 0.000 1.392 98 A CA -0.237 51.582 52.037 -0.362 0.000 1.060 98 A CB -0.734 18.014 19.000 -0.419 0.000 1.134 98 A HN -0.607 7.056 8.150 -0.497 0.189 0.542 99 F N 1.575 121.556 119.950 0.052 0.000 2.713 99 F HA 0.044 4.578 4.527 0.012 0.000 0.294 99 F C -0.568 175.267 175.800 0.058 0.000 1.152 99 F CA -0.623 57.397 58.000 0.033 0.000 1.385 99 F CB -0.536 38.474 39.000 0.016 0.000 0.981 99 F HN -0.317 7.980 8.300 -0.005 0.000 0.514 100 D N -0.511 119.998 120.400 0.182 0.000 2.392 100 D HA 0.284 5.020 4.640 0.160 0.000 0.246 100 D C -1.576 174.787 176.300 0.105 0.000 1.013 100 D CA -3.041 51.059 54.000 0.167 0.000 0.993 100 D CB 0.992 41.934 40.800 0.236 0.000 1.219 100 D HN -0.740 7.584 8.370 0.109 0.111 0.538 101 P HA 0.035 4.485 4.420 0.050 0.000 0.213 101 P C -1.203 176.129 177.300 0.054 0.000 1.169 101 P CA 0.942 64.079 63.100 0.061 0.000 0.885 101 P CB 0.404 32.137 31.700 0.055 0.000 0.779 102 S N -4.193 111.553 115.700 0.077 0.000 2.552 102 S HA 0.448 5.245 4.470 0.065 -0.289 0.183 102 S C -0.707 173.960 174.600 0.111 0.000 0.841 102 S CA -0.512 57.733 58.200 0.075 0.000 1.048 102 S CB 0.008 63.236 63.200 0.046 0.000 1.714 102 S HN -0.427 7.938 8.310 0.092 0.000 0.488 103 L N 1.289 122.627 121.223 0.191 0.000 2.490 103 L HA 0.082 4.488 4.340 0.110 0.000 0.245 103 L C -0.825 176.200 176.870 0.257 0.000 1.185 103 L CA 0.017 54.974 54.840 0.196 0.000 0.813 103 L CB 1.407 43.584 42.059 0.196 0.000 1.233 103 L HN 0.475 9.337 8.230 0.234 -0.492 0.489 104 S N -1.358 114.425 115.700 0.138 0.000 2.422 104 S HA 0.236 4.932 4.470 0.181 -0.117 0.298 104 S C -1.117 173.553 174.600 0.117 0.000 1.118 104 S CA -0.396 57.881 58.200 0.129 0.000 1.083 104 S CB 0.013 63.221 63.200 0.014 0.000 0.971 104 S HN 0.436 8.778 8.310 0.053 0.000 0.478 105 Y N 5.721 126.067 120.300 0.077 0.000 2.402 105 Y HA 0.262 5.013 4.550 0.080 -0.153 0.332 105 Y C -0.760 175.222 175.900 0.136 0.000 0.960 105 Y CA -1.329 56.831 58.100 0.100 0.000 1.228 105 Y CB 0.781 39.301 38.460 0.099 0.000 1.120 105 Y HN 1.102 9.547 8.280 0.451 0.105 0.491 106 L N 5.268 126.598 121.223 0.178 0.000 2.281 106 L HA 0.290 4.845 4.340 0.088 -0.162 0.285 106 L C -1.081 175.849 176.870 0.099 0.000 1.074 106 L CA 0.044 54.958 54.840 0.124 0.000 0.817 106 L CB 0.703 42.803 42.059 0.068 0.000 1.168 106 L HN 0.844 9.041 8.230 0.124 0.107 0.434 107 I N 4.680 125.319 120.570 0.115 0.000 2.362 107 I HA 0.583 4.790 4.170 -0.397 -0.275 0.289 107 I C -0.738 175.350 176.117 -0.049 0.000 0.994 107 I CA -1.592 59.628 61.300 -0.133 0.000 1.158 107 I CB 1.759 39.637 38.000 -0.203 0.000 1.315 107 I HN -0.328 8.045 8.210 0.272 0.000 0.451 108 I N 7.386 127.885 120.570 -0.119 0.000 2.359 108 I HA 0.503 4.881 4.170 -0.010 -0.214 0.294 108 I C -0.919 175.173 176.117 -0.041 0.000 0.987 108 I CA -1.600 59.676 61.300 -0.040 0.000 1.225 108 I CB 2.484 40.485 38.000 0.001 0.000 1.366 108 I HN -0.318 7.767 8.210 -0.208 0.000 0.466 109 S N 5.541 121.248 115.700 0.012 0.000 2.411 109 S HA 0.339 4.980 4.470 0.067 -0.130 0.294 109 S C -0.638 173.986 174.600 0.039 0.000 1.115 109 S CA -1.026 57.201 58.200 0.045 0.000 1.071 109 S CB 1.061 64.295 63.200 0.058 0.000 0.967 109 S HN 0.528 8.742 8.310 0.018 0.107 0.488 110 L N 8.461 129.714 121.223 0.051 0.000 2.791 110 L HA 0.240 4.599 4.340 0.031 0.000 0.239 110 L C -0.053 176.842 176.870 0.040 0.000 1.203 110 L CA -1.824 53.040 54.840 0.041 0.000 1.002 110 L CB -1.695 40.389 42.059 0.042 0.000 1.295 110 L HN 0.051 8.324 8.230 0.072 0.000 0.504 111 A N -0.353 122.492 122.820 0.043 0.000 1.940 111 A HA -0.212 4.188 4.320 0.035 -0.059 0.219 111 A C 0.069 177.667 177.584 0.024 0.000 1.176 111 A CA 2.121 54.178 52.037 0.034 0.000 0.631 111 A CB 0.399 19.419 19.000 0.033 0.000 0.814 111 A HN -0.757 7.323 8.150 0.049 0.099 0.446 112 E N -5.671 114.543 120.200 0.022 0.000 2.331 112 E HA 0.349 4.709 4.350 0.016 0.000 0.275 112 E C -2.659 173.950 176.600 0.015 0.000 0.895 112 E CA -3.019 53.391 56.400 0.016 0.000 0.753 112 E CB 2.269 31.977 29.700 0.013 0.000 1.216 112 E HN -0.732 7.637 8.360 0.024 0.005 0.434 113 P HA 0.127 4.554 4.420 0.011 0.000 0.236 113 P C -0.495 176.809 177.300 0.007 0.000 1.177 113 P CA 0.813 63.919 63.100 0.010 0.000 0.773 113 P CB 0.539 32.246 31.700 0.011 0.000 0.878 114 Q N -2.485 117.319 119.800 0.006 0.000 2.245 114 Q HA -0.104 4.237 4.340 0.003 0.000 0.201 114 Q C 0.101 176.103 176.000 0.002 0.000 0.955 114 Q CA 1.342 57.148 55.803 0.004 0.000 0.870 114 Q CB -0.055 28.685 28.738 0.004 0.000 0.945 114 Q HN 0.174 8.398 8.270 0.008 0.052 0.461 115 K N -1.292 119.111 120.400 0.004 0.000 2.950 115 K HA 0.422 4.742 4.320 -0.000 0.000 0.199 115 K C -2.557 174.047 176.600 0.007 0.000 1.144 115 K CA -2.434 53.855 56.287 0.003 0.000 0.983 115 K CB 1.053 33.556 32.500 0.004 0.000 1.187 115 K HN -0.678 7.552 8.250 0.007 0.024 0.595 116 P HA 0.256 4.902 4.420 0.014 -0.217 0.284 116 P C -0.508 176.793 177.300 0.002 0.000 1.343 116 P CA -1.098 62.006 63.100 0.007 0.000 0.826 116 P CB 0.415 32.117 31.700 0.003 0.000 0.956 117 V N 6.804 126.725 119.914 0.012 0.000 2.479 117 V HA -0.134 3.985 4.120 -0.001 0.000 0.281 117 V C -0.738 175.357 176.094 0.001 0.000 1.031 117 V CA 1.170 63.477 62.300 0.011 0.000 1.038 117 V CB 0.211 32.055 31.823 0.035 0.000 0.981 117 V HN 0.312 8.515 8.190 0.020 0.000 0.478 118 C N 9.505 128.788 119.300 -0.029 0.000 2.301 118 C HA 0.309 4.745 4.460 -0.039 0.000 0.323 118 C C -1.272 173.651 174.990 -0.112 0.000 1.265 118 C CA -1.379 57.605 59.018 -0.058 0.000 1.503 118 C CB 1.016 28.714 27.740 -0.070 0.000 2.195 118 C HN 0.567 8.777 8.230 -0.034 0.000 0.477 119 K N 2.959 123.256 120.400 -0.171 0.000 2.480 119 K HA 0.393 4.527 4.320 -0.310 0.000 0.258 119 K C -1.749 174.549 176.600 -0.504 0.000 0.990 119 K CA -2.679 53.370 56.287 -0.397 0.000 0.857 119 K CB 4.215 36.333 32.500 -0.637 0.000 1.384 119 K HN -0.238 7.951 8.250 -0.101 0.000 0.446 120 S N 0.414 115.769 115.700 -0.574 0.000 2.530 120 S HA 0.327 4.655 4.470 -0.237 0.000 0.322 120 S C -1.621 172.685 174.600 -0.490 0.000 1.085 120 S CA -0.773 57.194 58.200 -0.387 0.000 1.096 120 S CB 0.453 63.526 63.200 -0.213 0.000 0.988 120 S HN -0.019 7.963 8.310 -0.547 0.000 0.466 121 F N 4.105 124.071 119.950 0.028 0.000 2.436 121 F HA 0.541 5.224 4.527 0.006 -0.152 0.340 121 F C -0.614 175.222 175.800 0.060 0.000 1.113 121 F CA -1.460 56.556 58.000 0.028 0.000 1.022 121 F CB 2.383 41.392 39.000 0.015 0.000 1.128 121 F HN 1.027 9.282 8.300 0.121 0.118 0.466 122 L N 2.522 123.857 121.223 0.187 0.000 2.255 122 L HA 0.467 5.098 4.340 0.164 -0.193 0.289 122 L C -0.310 176.614 176.870 0.091 0.000 1.046 122 L CA -0.922 53.995 54.840 0.129 0.000 0.816 122 L CB 0.487 42.586 42.059 0.067 0.000 1.197 122 L HN 1.150 9.366 8.230 0.164 0.113 0.427 123 I N 6.481 127.081 120.570 0.050 0.000 2.308 123 I HA 0.014 4.155 4.170 -0.049 0.000 0.293 123 I C -1.088 175.013 176.117 -0.026 0.000 1.078 123 I CA 0.707 61.972 61.300 -0.058 0.000 1.292 123 I CB -1.212 36.630 38.000 -0.263 0.000 1.423 123 I HN -0.107 8.169 8.210 0.110 0.000 0.493 124 K N 7.206 127.596 120.400 -0.017 0.000 2.280 124 K HA 0.698 5.175 4.320 0.003 -0.156 0.234 124 K C -0.683 175.906 176.600 -0.018 0.000 1.028 124 K CA -1.746 54.538 56.287 -0.006 0.000 0.882 124 K CB 2.182 34.685 32.500 0.006 0.000 1.194 124 K HN 0.380 8.619 8.250 -0.018 0.000 0.458 125 K N 0.206 120.600 120.400 -0.009 0.000 2.002 125 K HA -0.345 3.964 4.320 -0.018 0.000 0.209 125 K C 1.586 178.178 176.600 -0.013 0.000 1.048 125 K CA 2.463 58.743 56.287 -0.011 0.000 0.930 125 K CB 0.043 32.542 32.500 -0.001 0.000 0.714 125 K HN 0.446 8.696 8.250 -0.000 0.000 0.438 126 D N -2.091 118.305 120.400 -0.007 0.000 2.310 126 D HA -0.106 4.529 4.640 -0.007 0.000 0.212 126 D C -0.431 175.863 176.300 -0.010 0.000 0.965 126 D CA 1.594 55.590 54.000 -0.007 0.000 0.879 126 D CB 0.149 40.948 40.800 -0.002 0.000 0.921 126 D HN 0.038 8.406 8.370 -0.003 0.000 0.510 127 G N -3.229 105.563 108.800 -0.014 0.000 2.352 127 G HA2 -0.168 3.775 3.960 -0.029 0.000 0.283 127 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.283 127 G C -2.817 172.075 174.900 -0.014 0.000 1.308 127 G CA -0.649 44.440 45.100 -0.018 0.000 0.892 127 G HN -0.910 7.206 8.290 -0.014 0.166 0.504 128 V N 0.856 120.765 119.914 -0.008 0.000 2.435 128 V HA 0.766 5.092 4.120 0.018 -0.194 0.290 128 V C -1.620 174.512 176.094 0.064 0.000 1.030 128 V CA -2.118 60.193 62.300 0.019 0.000 0.881 128 V CB 2.917 34.732 31.823 -0.015 0.000 0.983 128 V HN 0.066 8.248 8.190 -0.012 0.000 0.445 129 D N 8.002 128.457 120.400 0.091 0.000 2.342 129 D HA 0.352 5.036 4.640 0.073 0.000 0.243 129 D C -1.901 174.465 176.300 0.110 0.000 1.019 129 D CA -1.935 52.114 54.000 0.081 0.000 0.864 129 D CB 3.576 44.400 40.800 0.040 0.000 1.315 129 D HN 0.687 9.001 8.370 0.094 0.112 0.468 130 E N 2.345 122.585 120.200 0.066 0.000 2.174 130 E HA 0.248 4.679 4.350 -0.060 -0.117 0.282 130 E C -1.300 175.246 176.600 -0.091 0.000 0.992 130 E CA -1.249 55.137 56.400 -0.024 0.000 0.803 130 E CB 1.006 30.698 29.700 -0.013 0.000 1.090 130 E HN 0.244 8.636 8.360 0.053 0.000 0.396 131 E N 4.895 124.994 120.200 -0.167 0.000 2.166 131 E HA 0.257 4.539 4.350 -0.113 0.000 0.275 131 E C -1.440 175.046 176.600 -0.190 0.000 0.941 131 E CA -1.436 54.873 56.400 -0.152 0.000 0.784 131 E CB 2.823 32.441 29.700 -0.137 0.000 1.115 131 E HN 0.834 8.940 8.360 -0.249 0.105 0.399 132 E N 5.283 125.396 120.200 -0.146 0.000 2.277 132 E HA 0.161 4.414 4.350 -0.162 0.000 0.274 132 E C -1.151 175.367 176.600 -0.137 0.000 1.022 132 E CA -1.407 54.910 56.400 -0.138 0.000 0.853 132 E CB 1.814 31.454 29.700 -0.099 0.000 1.086 132 E HN 0.282 8.569 8.360 -0.121 0.000 0.397 133 I N 3.940 124.431 120.570 -0.132 0.000 2.321 133 I HA 0.261 4.522 4.170 -0.134 -0.172 0.291 133 I C -0.260 175.802 176.117 -0.092 0.000 0.998 133 I CA -0.749 60.478 61.300 -0.122 0.000 1.227 133 I CB 0.912 38.836 38.000 -0.126 0.000 1.368 133 I HN 0.101 8.233 8.210 -0.130 0.000 0.466 134 I N 8.350 128.870 120.570 -0.083 0.000 2.392 134 I HA 0.197 4.337 4.170 -0.050 0.000 0.295 134 I C -1.616 174.475 176.117 -0.043 0.000 0.985 134 I CA -1.798 59.470 61.300 -0.053 0.000 1.221 134 I CB 2.426 40.405 38.000 -0.036 0.000 1.366 134 I HN 0.794 8.944 8.210 -0.100 0.000 0.467 135 L N 4.413 125.615 121.223 -0.036 0.000 2.357 135 L HA 0.788 5.332 4.340 -0.042 -0.229 0.273 135 L C -0.168 176.688 176.870 -0.024 0.000 1.080 135 L CA -1.278 53.541 54.840 -0.035 0.000 0.803 135 L CB 1.496 43.531 42.059 -0.039 0.000 1.174 135 L HN 0.189 8.399 8.230 -0.034 0.000 0.443 136 K N 1.848 122.230 120.400 -0.030 0.000 2.345 136 K HA 0.252 4.553 4.320 -0.032 0.000 0.255 136 K C -0.100 176.467 176.600 -0.054 0.000 0.934 136 K CA -1.305 54.960 56.287 -0.038 0.000 0.801 136 K CB 2.707 35.184 32.500 -0.038 0.000 1.137 136 K HN 0.397 8.526 8.250 -0.037 0.099 0.424 137 E N 4.797 124.963 120.200 -0.056 0.000 2.208 137 E HA -0.215 4.107 4.350 -0.046 0.000 0.193 137 E C 0.034 176.592 176.600 -0.070 0.000 0.988 137 E CA 2.094 58.462 56.400 -0.053 0.000 0.828 137 E CB 0.820 30.494 29.700 -0.043 0.000 0.763 137 E HN 0.549 8.877 8.360 -0.053 0.000 0.478 138 E N -2.610 117.529 120.200 -0.101 0.000 2.369 138 E HA 0.078 4.359 4.350 -0.114 0.000 0.270 138 E C -1.803 174.682 176.600 -0.191 0.000 0.909 138 E CA -1.333 54.983 56.400 -0.140 0.000 0.775 138 E CB 2.184 31.791 29.700 -0.155 0.000 1.270 138 E HN -0.557 7.691 8.360 -0.105 0.049 0.445 139 L N 1.368 122.463 121.223 -0.214 0.000 2.474 139 L HA -0.050 4.256 4.340 -0.188 -0.079 0.259 139 L C 1.365 178.017 176.870 -0.362 0.000 1.232 139 L CA -0.113 54.588 54.840 -0.233 0.000 0.821 139 L CB 0.606 42.554 42.059 -0.184 0.000 1.108 139 L HN 0.115 8.226 8.230 -0.199 0.000 0.495 140 E N 1.004 121.013 120.200 -0.319 0.000 2.676 140 E HA -0.144 3.843 4.350 -0.605 0.000 0.318 140 E C -0.912 175.517 176.600 -0.284 0.000 1.514 140 E CA -0.857 55.303 56.400 -0.400 0.000 1.667 140 E CB -1.982 27.543 29.700 -0.291 0.000 1.336 140 E HN 0.249 8.885 8.360 -0.236 -0.417 0.492 141 H N -1.458 117.510 119.070 -0.171 0.000 2.826 141 H HA -0.411 4.004 4.556 -0.235 0.000 0.306 141 H C -1.546 173.788 175.328 0.011 0.000 1.235 141 H CA 1.031 57.003 56.048 -0.126 0.000 1.150 141 H CB -2.601 27.139 29.762 -0.036 0.000 1.409 141 H HN 0.200 7.978 8.280 -0.664 0.103 0.420 142 H N -5.660 113.482 119.070 0.120 0.000 1.452 142 H HA -0.321 4.338 4.556 0.171 0.000 0.090 142 H C -0.065 175.412 175.328 0.248 0.000 1.182 142 H CA 1.122 57.264 56.048 0.155 0.000 1.901 142 H CB -0.380 29.435 29.762 0.090 0.000 2.257 142 H HN -0.213 7.881 8.280 -0.311 0.000 0.961 143 H N -2.183 117.146 119.070 0.432 0.000 2.456 143 H HA -0.308 4.610 4.556 0.604 0.000 0.296 143 H C 0.238 175.826 175.328 0.433 0.000 1.079 143 H CA 1.190 57.476 56.048 0.397 0.000 1.322 143 H CB 0.153 30.004 29.762 0.149 0.000 1.388 143 H HN 0.145 8.722 8.280 0.496 0.000 0.538 144 H N -1.141 117.802 119.070 -0.213 0.000 3.418 144 H HA -0.324 4.169 4.556 -0.106 0.000 0.315 144 H C -2.438 172.970 175.328 0.133 0.000 0.904 144 H CA 0.757 56.788 56.048 -0.028 0.000 0.965 144 H CB -1.106 28.735 29.762 0.132 0.000 1.519 144 H HN -0.114 7.866 8.280 -0.472 0.017 0.341 145 H N 6.117 124.971 119.070 -0.360 0.000 3.163 145 H HA 0.257 4.632 4.556 -0.301 0.000 0.322 145 H C -1.768 173.467 175.328 -0.156 0.000 1.047 145 H CA -0.545 55.378 56.048 -0.209 0.000 1.418 145 H CB 2.530 32.312 29.762 0.034 0.000 2.016 145 H HN 0.035 8.133 8.280 -0.303 0.000 0.454 146 H N 0.000 118.782 119.070 -0.480 0.000 2.539 146 H HA 0.000 4.449 4.556 -0.178 0.000 0.296 146 H CA 0.000 55.870 56.048 -0.296 0.000 1.023 146 H CB 0.000 29.618 29.762 -0.240 0.000 1.292 146 H HN 0.000 7.787 8.280 -0.821 0.000 0.496