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 2kyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAPIPEPKP GDLIEIFRPF YRHWAIYVGD GYVVHLAPPS EVAGAGAASV DATA SEQUENCE MSALTDKAIV KKELLYDVAG SDKYQVNNKH DDKYSPLPCS KIIQRAEELV DATA SEQUENCE GQEVLYKLTS ENCEHFVNEL RYGVA 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 4.468 4.480 -0.019 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 R N 1.798 122.278 120.500 -0.034 0.000 2.679 2 R HA 0.186 4.500 4.340 -0.042 0.000 0.268 2 R C -1.579 174.699 176.300 -0.036 0.000 1.044 2 R CA 0.350 56.417 56.100 -0.055 0.000 1.105 2 R CB 0.483 30.719 30.300 -0.107 0.000 0.989 2 R HN 0.330 8.577 8.270 -0.038 0.000 0.447 3 A N 3.189 125.997 122.820 -0.021 0.000 2.612 3 A HA 0.441 4.758 4.320 -0.005 0.000 0.293 3 A C -2.722 174.886 177.584 0.040 0.000 1.075 3 A CA -1.405 50.636 52.037 0.006 0.000 0.680 3 A CB 1.383 20.392 19.000 0.015 0.000 1.279 3 A HN 0.068 8.204 8.150 -0.025 0.000 0.411 4 P HA 0.112 4.615 4.420 0.138 0.000 0.275 4 P C -1.263 176.111 177.300 0.124 0.000 1.270 4 P CA -0.753 62.408 63.100 0.102 0.000 0.791 4 P CB 0.795 32.541 31.700 0.077 0.000 1.089 5 I N -6.717 113.938 120.570 0.142 0.000 2.750 5 I HA 0.553 4.764 4.170 0.068 0.000 0.279 5 I C -1.632 174.532 176.117 0.078 0.000 1.206 5 I CA -3.230 58.125 61.300 0.091 0.000 1.101 5 I CB -0.258 37.782 38.000 0.067 0.000 1.431 5 I HN 0.066 8.377 8.210 0.168 0.000 0.551 6 P HA 0.008 4.481 4.420 0.088 0.000 0.230 6 P C 1.137 178.472 177.300 0.058 0.000 1.168 6 P CA 0.960 64.100 63.100 0.068 0.000 0.793 6 P CB 0.838 32.569 31.700 0.051 0.000 0.851 7 E N -0.988 119.235 120.200 0.038 0.000 2.028 7 E HA -0.024 4.346 4.350 0.034 0.000 0.191 7 E C -0.893 175.732 176.600 0.042 0.000 0.988 7 E CA 2.284 58.702 56.400 0.031 0.000 0.799 7 E CB -1.954 27.753 29.700 0.012 0.000 0.755 7 E HN 0.480 8.857 8.360 0.029 0.000 0.447 8 P HA 0.053 4.628 4.420 0.048 -0.126 0.271 8 P C -0.532 176.865 177.300 0.161 0.000 1.233 8 P CA -0.109 63.017 63.100 0.044 0.000 0.789 8 P CB 0.671 32.308 31.700 -0.105 0.000 0.951 9 K N -1.489 119.040 120.400 0.216 0.000 2.426 9 K HA 0.464 4.938 4.320 0.257 0.000 0.251 9 K C -2.542 174.238 176.600 0.298 0.000 0.941 9 K CA -3.863 52.563 56.287 0.233 0.000 0.808 9 K CB 1.367 33.936 32.500 0.115 0.000 1.265 9 K HN 0.501 9.233 8.250 0.176 -0.377 0.432 10 P HA -0.419 4.077 4.420 -0.063 -0.113 0.261 10 P C -0.843 176.482 177.300 0.042 0.000 1.173 10 P CA 1.480 64.561 63.100 -0.031 0.000 0.760 10 P CB -0.107 31.484 31.700 -0.181 0.000 0.783 11 G N 3.245 112.078 108.800 0.056 0.000 2.195 11 G HA2 -0.405 3.555 3.960 0.001 0.000 0.224 11 G HA3 -0.405 3.557 3.960 0.004 0.000 0.224 11 G C -0.547 174.378 174.900 0.041 0.000 0.990 11 G CA -0.196 44.919 45.100 0.026 0.000 0.639 11 G HN 0.864 9.085 8.290 0.075 0.114 0.514 12 D N 2.576 123.046 120.400 0.117 0.000 2.264 12 D HA 0.439 5.251 4.640 0.050 -0.142 0.249 12 D C -0.493 175.872 176.300 0.108 0.000 1.070 12 D CA -0.162 53.896 54.000 0.097 0.000 0.912 12 D CB 1.199 42.063 40.800 0.106 0.000 1.193 12 D HN -0.442 7.989 8.370 0.199 0.059 0.427 13 L N 1.199 122.483 121.223 0.102 0.000 2.380 13 L HA 0.062 4.615 4.340 0.161 -0.116 0.273 13 L C -0.236 176.721 176.870 0.144 0.000 1.138 13 L CA 0.613 55.550 54.840 0.161 0.000 0.832 13 L CB 0.418 42.621 42.059 0.240 0.000 1.124 13 L HN 0.586 9.267 8.230 0.091 -0.396 0.454 14 I N 1.940 122.588 120.570 0.131 0.000 2.603 14 I HA 0.635 4.972 4.170 0.027 -0.150 0.300 14 I C -0.917 175.173 176.117 -0.045 0.000 1.017 14 I CA -3.122 58.199 61.300 0.035 0.000 1.098 14 I CB 2.352 40.337 38.000 -0.024 0.000 1.279 14 I HN 0.974 9.181 8.210 0.170 0.106 0.437 15 E N 2.813 122.870 120.200 -0.238 0.000 2.244 15 E HA 0.777 4.733 4.350 -0.873 -0.130 0.266 15 E C -1.388 175.001 176.600 -0.351 0.000 0.914 15 E CA -2.312 53.685 56.400 -0.672 0.000 0.794 15 E CB 3.942 32.933 29.700 -1.181 0.000 1.210 15 E HN 1.020 9.308 8.360 -0.120 0.000 0.414 16 I N 0.382 120.696 120.570 -0.427 0.000 2.466 16 I HA 0.323 4.617 4.170 0.005 -0.122 0.279 16 I C -1.236 174.726 176.117 -0.259 0.000 1.033 16 I CA -2.682 58.514 61.300 -0.172 0.000 1.123 16 I CB 0.647 38.595 38.000 -0.088 0.000 1.237 16 I HN 0.838 8.518 8.210 -0.718 0.099 0.460 17 F N 8.902 128.756 119.950 -0.161 0.000 2.471 17 F HA -0.079 4.315 4.527 -0.222 0.000 0.353 17 F C -0.529 175.202 175.800 -0.116 0.000 1.113 17 F CA 2.279 60.185 58.000 -0.157 0.000 1.262 17 F CB 1.325 40.259 39.000 -0.109 0.000 1.146 17 F HN 0.533 8.815 8.300 0.176 0.123 0.578 18 R N 3.054 123.533 120.500 -0.034 0.000 2.902 18 R HA 0.500 4.877 4.340 0.062 0.000 0.258 18 R C -0.747 175.679 176.300 0.210 0.000 1.071 18 R CA -2.651 53.461 56.100 0.019 0.000 1.024 18 R CB 0.204 30.349 30.300 -0.259 0.000 1.184 18 R HN 0.451 8.533 8.270 -0.157 0.094 0.492 19 P HA -0.145 4.404 4.420 0.216 0.000 0.218 19 P C -0.388 177.148 177.300 0.394 0.000 1.146 19 P CA 2.400 65.661 63.100 0.268 0.000 0.813 19 P CB 0.339 32.168 31.700 0.216 0.000 0.778 20 F N -5.521 114.583 119.950 0.256 0.000 2.974 20 F HA 0.141 4.785 4.527 0.194 0.000 0.357 20 F C -1.609 174.387 175.800 0.327 0.000 1.114 20 F CA -0.237 57.905 58.000 0.237 0.000 1.099 20 F CB 1.136 40.229 39.000 0.155 0.000 1.205 20 F HN -0.394 8.217 8.300 0.562 0.026 0.535 21 Y N -2.427 117.911 120.300 0.063 0.000 3.044 21 Y HA 0.363 4.840 4.550 -0.122 0.000 0.295 21 Y C -2.903 172.886 175.900 -0.186 0.000 1.754 21 Y CA -1.472 56.592 58.100 -0.059 0.000 1.082 21 Y CB 0.875 39.335 38.460 0.001 0.000 1.973 21 Y HN -0.816 7.686 8.280 0.370 0.000 0.427 22 R N -2.612 117.438 120.500 -0.750 0.000 2.795 22 R HA 0.577 4.556 4.340 -0.913 -0.187 0.268 22 R C -2.142 173.732 176.300 -0.711 0.000 1.041 22 R CA -0.977 54.567 56.100 -0.927 0.000 0.927 22 R CB 2.957 32.553 30.300 -1.172 0.000 1.235 22 R HN 0.010 7.981 8.270 -0.499 0.000 0.463 23 H N -1.066 117.570 119.070 -0.722 0.000 2.960 23 H HA 0.426 4.912 4.556 -0.117 0.000 0.338 23 H C -2.334 172.650 175.328 -0.573 0.000 1.261 23 H CA -0.884 54.929 56.048 -0.391 0.000 1.136 23 H CB 4.225 33.839 29.762 -0.246 0.000 1.875 23 H HN 0.685 8.460 8.280 -0.656 0.111 0.550 24 W N -2.076 118.785 121.300 -0.732 0.000 3.032 24 W HA 0.491 5.148 4.660 -0.238 -0.140 0.335 24 W C -1.939 174.334 176.519 -0.410 0.000 1.154 24 W CA -0.899 56.215 57.345 -0.384 0.000 1.204 24 W CB 4.646 34.037 29.460 -0.115 0.000 1.416 24 W HN 0.216 7.577 8.180 -1.364 0.000 0.521 25 A N -1.208 121.658 122.820 0.077 0.000 2.588 25 A HA 0.846 5.397 4.320 0.223 -0.097 0.290 25 A C -3.013 174.677 177.584 0.176 0.000 1.136 25 A CA -1.421 50.689 52.037 0.121 0.000 0.681 25 A CB 4.218 23.207 19.000 -0.018 0.000 1.282 25 A HN 1.006 9.252 8.150 0.160 0.000 0.421 26 I N -2.059 118.618 120.570 0.178 0.000 2.569 26 I HA 0.590 4.998 4.170 0.158 -0.143 0.290 26 I C -2.575 173.656 176.117 0.190 0.000 1.088 26 I CA -1.773 59.628 61.300 0.167 0.000 1.047 26 I CB 4.627 42.714 38.000 0.145 0.000 1.237 26 I HN 0.560 8.886 8.210 0.193 0.000 0.421 27 Y N 8.697 129.007 120.300 0.017 0.000 2.377 27 Y HA 0.129 4.806 4.550 -0.021 -0.139 0.330 27 Y C -0.798 175.113 175.900 0.018 0.000 1.108 27 Y CA -0.602 57.497 58.100 -0.001 0.000 1.308 27 Y CB 0.980 39.436 38.460 -0.007 0.000 1.216 27 Y HN 0.646 9.087 8.280 0.269 0.000 0.518 28 V N 2.115 121.956 119.914 -0.122 0.000 3.382 28 V HA 0.423 4.490 4.120 -0.089 0.000 0.296 28 V C -1.056 174.912 176.094 -0.210 0.000 1.529 28 V CA -1.212 61.018 62.300 -0.116 0.000 1.048 28 V CB 2.184 33.998 31.823 -0.015 0.000 0.878 28 V HN 0.478 8.595 8.190 -0.122 0.000 0.442 29 G N -0.143 108.418 108.800 -0.398 0.000 2.550 29 G HA2 0.046 3.847 3.960 -0.264 0.000 0.293 29 G HA3 0.046 3.916 3.960 -0.150 0.000 0.293 29 G C -2.425 172.162 174.900 -0.521 0.000 1.402 29 G CA 0.188 45.099 45.100 -0.316 0.000 0.784 29 G HN -0.964 6.918 8.290 -0.680 0.000 0.482 30 D N 0.244 120.517 120.400 -0.212 0.000 2.982 30 D HA -0.180 4.398 4.640 -0.105 0.000 0.238 30 D C 0.441 176.799 176.300 0.096 0.000 1.168 30 D CA -0.394 53.571 54.000 -0.060 0.000 0.947 30 D CB -1.691 39.128 40.800 0.033 0.000 1.147 30 D HN 0.086 8.392 8.370 -0.107 0.000 0.450 31 G N -1.761 107.079 108.800 0.067 0.000 3.859 31 G HA2 -0.143 3.837 3.960 0.034 0.000 0.220 31 G HA3 -0.143 3.829 3.960 0.021 0.000 0.220 31 G C -1.956 172.812 174.900 -0.219 0.000 0.892 31 G CA 0.509 45.621 45.100 0.020 0.000 0.858 31 G HN 0.135 8.230 8.290 -0.191 0.080 0.625 32 Y N 0.963 121.208 120.300 -0.091 0.000 2.549 32 Y HA 0.637 5.242 4.550 -0.090 -0.109 0.339 32 Y C -1.391 174.483 175.900 -0.042 0.000 1.053 32 Y CA -0.384 57.665 58.100 -0.084 0.000 1.105 32 Y CB 3.942 42.353 38.460 -0.080 0.000 1.258 32 Y HN -0.982 7.228 8.280 0.060 0.105 0.478 33 V N -6.294 113.687 119.914 0.112 0.000 3.040 33 V HA 0.964 5.324 4.120 0.135 -0.160 0.312 33 V C -1.810 174.345 176.094 0.102 0.000 1.115 33 V CA -3.009 59.340 62.300 0.082 0.000 0.998 33 V CB 3.888 35.690 31.823 -0.035 0.000 1.042 33 V HN 1.090 9.336 8.190 0.094 0.000 0.433 34 V N 1.275 121.284 119.914 0.158 0.000 2.547 34 V HA 0.780 5.227 4.120 0.262 -0.171 0.299 34 V C -0.861 175.445 176.094 0.353 0.000 1.040 34 V CA -1.762 60.688 62.300 0.249 0.000 0.913 34 V CB 1.866 33.836 31.823 0.244 0.000 0.992 34 V HN 0.559 8.844 8.190 0.159 0.000 0.449 35 H N 1.066 120.229 119.070 0.155 0.000 2.932 35 H HA 0.370 5.047 4.556 0.201 0.000 0.307 35 H C -2.266 173.095 175.328 0.055 0.000 1.391 35 H CA -1.690 54.448 56.048 0.149 0.000 1.130 35 H CB 2.543 32.407 29.762 0.170 0.000 1.836 35 H HN 0.913 9.471 8.280 0.463 0.000 0.522 36 L N -0.573 120.629 121.223 -0.034 0.000 2.395 36 L HA 0.612 4.943 4.340 -0.310 -0.177 0.269 36 L C -1.061 175.570 176.870 -0.397 0.000 1.133 36 L CA -0.303 54.421 54.840 -0.193 0.000 0.812 36 L CB 0.711 42.771 42.059 0.002 0.000 1.125 36 L HN 0.317 8.689 8.230 0.237 0.000 0.452 37 A N 0.930 123.529 122.820 -0.368 0.000 2.556 37 A HA 0.578 4.674 4.320 -0.372 0.000 0.294 37 A C -3.376 174.101 177.584 -0.178 0.000 1.091 37 A CA -2.596 49.241 52.037 -0.333 0.000 0.704 37 A CB 1.988 20.800 19.000 -0.312 0.000 1.300 37 A HN 0.958 8.941 8.150 -0.279 0.000 0.406 38 P HA 0.276 4.650 4.420 -0.077 0.000 0.269 38 P C -1.688 175.566 177.300 -0.077 0.000 1.217 38 P CA -1.375 61.676 63.100 -0.082 0.000 0.783 38 P CB -0.791 30.877 31.700 -0.054 0.000 0.898 39 P HA -0.118 4.261 4.420 -0.068 0.000 0.254 39 P C -1.406 175.870 177.300 -0.041 0.000 1.186 39 P CA 1.373 64.438 63.100 -0.058 0.000 0.868 39 P CB -0.880 30.788 31.700 -0.054 0.000 0.856 40 S N 1.311 116.989 115.700 -0.036 0.000 2.817 40 S HA 0.170 4.631 4.470 -0.016 0.000 0.262 40 S C -0.349 174.244 174.600 -0.012 0.000 1.051 40 S CA 0.102 58.291 58.200 -0.020 0.000 1.185 40 S CB 1.538 64.730 63.200 -0.014 0.000 1.152 40 S HN -0.304 7.979 8.310 -0.044 0.000 0.653 41 E N 0.312 120.502 120.200 -0.017 0.000 2.968 41 E HA 0.295 4.642 4.350 -0.005 0.000 0.202 41 E C -0.283 176.309 176.600 -0.014 0.000 0.979 41 E CA 0.079 56.473 56.400 -0.011 0.000 1.192 41 E CB 0.687 30.382 29.700 -0.008 0.000 1.059 41 E HN -0.032 8.313 8.360 -0.026 0.000 0.470 42 V N -6.327 113.576 119.914 -0.017 0.000 3.264 42 V HA 0.374 4.485 4.120 -0.015 0.000 0.262 42 V C -0.459 175.626 176.094 -0.015 0.000 1.616 42 V CA -0.283 62.007 62.300 -0.018 0.000 1.033 42 V CB 1.772 33.580 31.823 -0.026 0.000 0.865 42 V HN -0.319 7.794 8.190 -0.017 0.066 0.420 43 A N 0.919 123.731 122.820 -0.014 0.000 2.549 43 A HA 0.346 4.659 4.320 -0.011 0.000 0.297 43 A C -0.633 176.946 177.584 -0.009 0.000 1.061 43 A CA -0.403 51.627 52.037 -0.012 0.000 0.690 43 A CB 1.670 20.662 19.000 -0.015 0.000 1.287 43 A HN -0.316 7.826 8.150 -0.014 0.000 0.402 44 G N -0.298 108.498 108.800 -0.006 0.000 3.452 44 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.258 44 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.258 44 G C -0.169 174.729 174.900 -0.004 0.000 1.305 44 G CA -0.613 44.485 45.100 -0.004 0.000 1.514 44 G HN 0.316 8.602 8.290 -0.007 0.000 0.593 45 A N -2.273 120.543 122.820 -0.006 0.000 2.774 45 A HA -0.293 4.021 4.320 -0.009 0.000 0.290 45 A C -1.037 176.543 177.584 -0.007 0.000 1.484 45 A CA 0.725 52.758 52.037 -0.007 0.000 0.863 45 A CB -0.878 18.119 19.000 -0.004 0.000 0.989 45 A HN -0.333 7.710 8.150 -0.007 0.102 0.554 46 G N -6.239 102.557 108.800 -0.007 0.000 5.070 46 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.249 46 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.249 46 G C -1.394 173.502 174.900 -0.007 0.000 0.931 46 G CA 0.105 45.201 45.100 -0.007 0.000 0.753 46 G HN -0.218 8.020 8.290 -0.008 0.047 0.320 47 A N -2.339 120.475 122.820 -0.009 0.000 2.622 47 A HA 0.093 4.408 4.320 -0.009 0.000 0.283 47 A C -1.316 176.261 177.584 -0.012 0.000 0.998 47 A CA 0.065 52.096 52.037 -0.010 0.000 0.985 47 A CB 0.823 19.817 19.000 -0.009 0.000 1.236 47 A HN -0.300 7.844 8.150 -0.010 0.000 0.559 48 A N -0.486 122.326 122.820 -0.013 0.000 2.602 48 A HA 0.420 4.731 4.320 -0.015 0.000 0.290 48 A C -0.114 177.462 177.584 -0.015 0.000 1.114 48 A CA -0.419 51.609 52.037 -0.016 0.000 0.683 48 A CB 1.030 20.019 19.000 -0.020 0.000 1.281 48 A HN -0.303 7.840 8.150 -0.012 0.000 0.416 49 S N 0.526 116.216 115.700 -0.016 0.000 2.528 49 S HA -0.231 4.232 4.470 -0.013 0.000 0.244 49 S C 1.423 176.013 174.600 -0.016 0.000 0.982 49 S CA 1.681 59.873 58.200 -0.015 0.000 0.953 49 S CB -0.297 62.894 63.200 -0.014 0.000 0.754 49 S HN 0.316 8.616 8.310 -0.017 0.000 0.529 50 V N 0.090 119.994 119.914 -0.018 0.000 2.469 50 V HA -0.259 3.850 4.120 -0.019 0.000 0.251 50 V C 1.798 177.884 176.094 -0.014 0.000 1.064 50 V CA 2.637 64.926 62.300 -0.017 0.000 1.066 50 V CB -0.709 31.102 31.823 -0.020 0.000 0.667 50 V HN -0.097 8.019 8.190 -0.019 0.063 0.461 51 M N 0.725 120.318 119.600 -0.012 0.000 2.159 51 M HA -0.228 4.246 4.480 -0.009 0.000 0.263 51 M C 0.866 177.160 176.300 -0.010 0.000 1.063 51 M CA 2.826 58.120 55.300 -0.010 0.000 1.110 51 M CB 0.075 32.669 32.600 -0.009 0.000 1.374 51 M HN 0.113 8.268 8.290 -0.013 0.128 0.411 52 S N -1.268 114.425 115.700 -0.011 0.000 2.607 52 S HA -0.045 4.418 4.470 -0.011 0.000 0.224 52 S C -0.503 174.089 174.600 -0.014 0.000 0.969 52 S CA -0.213 57.980 58.200 -0.012 0.000 0.927 52 S CB 0.384 63.578 63.200 -0.011 0.000 0.772 52 S HN -0.569 7.626 8.310 -0.012 0.107 0.533 53 A N 0.490 123.301 122.820 -0.015 0.000 2.748 53 A HA -0.341 4.042 4.320 -0.017 -0.073 0.297 53 A C -1.395 176.177 177.584 -0.020 0.000 1.508 53 A CA 1.150 53.177 52.037 -0.017 0.000 0.799 53 A CB -1.580 17.409 19.000 -0.018 0.000 1.011 53 A HN -0.252 7.668 8.150 -0.014 0.222 0.500 54 L N -2.514 118.699 121.223 -0.017 0.000 2.568 54 L HA 0.269 4.598 4.340 -0.019 0.000 0.262 54 L C -2.510 174.351 176.870 -0.014 0.000 0.980 54 L CA 0.761 55.592 54.840 -0.016 0.000 0.882 54 L CB 1.866 43.916 42.059 -0.015 0.000 1.198 54 L HN -0.625 7.580 8.230 -0.016 0.016 0.425 55 T N 5.077 119.623 114.554 -0.014 0.000 2.843 55 T HA 0.201 4.543 4.350 -0.013 0.000 0.302 55 T C -1.824 172.871 174.700 -0.007 0.000 1.232 55 T CA -0.528 61.563 62.100 -0.014 0.000 1.009 55 T CB 2.897 71.752 68.868 -0.021 0.000 1.254 55 T HN -0.478 7.753 8.240 -0.015 0.000 0.504 56 D N 0.659 121.056 120.400 -0.005 0.000 2.945 56 D HA 0.213 4.867 4.640 0.024 0.000 0.366 56 D C -1.587 174.712 176.300 -0.002 0.000 1.352 56 D CA -1.336 52.672 54.000 0.013 0.000 0.810 56 D CB 0.320 41.133 40.800 0.022 0.000 1.170 56 D HN 0.099 8.462 8.370 -0.012 0.000 0.461 57 K N -2.207 118.173 120.400 -0.033 0.000 2.444 57 K HA 0.522 5.006 4.320 -0.135 -0.245 0.252 57 K C -1.465 175.072 176.600 -0.105 0.000 0.993 57 K CA -1.558 54.674 56.287 -0.092 0.000 0.847 57 K CB 4.325 36.774 32.500 -0.085 0.000 1.340 57 K HN -0.592 7.642 8.250 -0.026 0.000 0.446 58 A N -0.479 122.230 122.820 -0.185 0.000 2.568 58 A HA 0.706 5.017 4.320 -0.125 -0.066 0.291 58 A C -2.693 174.767 177.584 -0.207 0.000 1.159 58 A CA -1.304 50.630 52.037 -0.172 0.000 0.679 58 A CB 3.935 22.850 19.000 -0.140 0.000 1.285 58 A HN 0.892 8.889 8.150 -0.255 0.000 0.428 59 I N -2.956 117.500 120.570 -0.189 0.000 2.730 59 I HA 0.543 4.734 4.170 -0.183 -0.131 0.298 59 I C -1.531 174.459 176.117 -0.212 0.000 1.089 59 I CA -1.639 59.555 61.300 -0.176 0.000 1.041 59 I CB 5.080 43.008 38.000 -0.119 0.000 1.235 59 I HN 0.606 8.708 8.210 -0.180 0.000 0.423 60 V N 4.969 124.760 119.914 -0.205 0.000 2.461 60 V HA 0.248 4.305 4.120 -0.328 -0.133 0.275 60 V C -1.171 174.872 176.094 -0.085 0.000 1.047 60 V CA -0.437 61.726 62.300 -0.227 0.000 0.955 60 V CB -0.659 31.022 31.823 -0.236 0.000 0.988 60 V HN 0.599 8.695 8.190 -0.156 0.000 0.471 61 K N 8.345 128.728 120.400 -0.028 0.000 2.466 61 K HA 0.510 4.861 4.320 0.051 0.000 0.260 61 K C -2.648 174.080 176.600 0.214 0.000 1.011 61 K CA -2.032 54.299 56.287 0.074 0.000 0.871 61 K CB 4.848 37.370 32.500 0.037 0.000 1.404 61 K HN 1.010 9.228 8.250 -0.053 0.000 0.450 62 K N 1.418 121.934 120.400 0.193 0.000 2.378 62 K HA 0.684 5.310 4.320 0.225 -0.171 0.252 62 K C -0.798 175.922 176.600 0.199 0.000 0.931 62 K CA -1.303 55.100 56.287 0.194 0.000 0.794 62 K CB 2.394 34.966 32.500 0.120 0.000 1.181 62 K HN 0.184 8.523 8.250 0.148 0.000 0.425 63 E N 2.775 123.080 120.200 0.176 0.000 2.430 63 E HA 0.226 4.694 4.350 0.198 0.000 0.279 63 E C -2.220 174.414 176.600 0.055 0.000 1.003 63 E CA -1.439 55.037 56.400 0.127 0.000 0.801 63 E CB 4.067 33.774 29.700 0.012 0.000 1.313 63 E HN 0.715 9.162 8.360 0.146 0.000 0.459 64 L N 1.300 122.429 121.223 -0.155 0.000 2.455 64 L HA -0.095 3.618 4.340 -1.204 -0.096 0.272 64 L C 0.642 177.253 176.870 -0.431 0.000 1.174 64 L CA 0.965 55.432 54.840 -0.622 0.000 0.869 64 L CB 0.490 42.232 42.059 -0.528 0.000 1.130 64 L HN 0.384 8.589 8.230 -0.042 0.000 0.474 65 L N 7.678 128.572 121.223 -0.548 0.000 2.043 65 L HA -0.397 3.662 4.340 -0.469 0.000 0.212 65 L C 0.973 177.466 176.870 -0.629 0.000 1.075 65 L CA 3.523 57.993 54.840 -0.616 0.000 0.752 65 L CB 0.155 41.756 42.059 -0.763 0.000 0.891 65 L HN 0.765 8.512 8.230 -0.613 0.115 0.432 66 Y N -5.368 114.752 120.300 -0.300 0.000 2.497 66 Y HA -0.376 3.998 4.550 -0.293 0.000 0.292 66 Y C 1.526 177.326 175.900 -0.167 0.000 1.137 66 Y CA 1.931 59.889 58.100 -0.237 0.000 1.285 66 Y CB -0.978 37.382 38.460 -0.167 0.000 0.991 66 Y HN 0.038 7.812 8.280 -0.843 0.000 0.556 67 D N -0.898 119.463 120.400 -0.065 0.000 2.120 67 D HA -0.132 4.509 4.640 0.001 0.000 0.202 67 D C 2.507 178.775 176.300 -0.054 0.000 0.972 67 D CA 2.782 56.759 54.000 -0.039 0.000 0.837 67 D CB 0.454 41.233 40.800 -0.035 0.000 0.989 67 D HN -0.545 7.575 8.370 -0.151 0.159 0.469 68 V N 1.677 121.512 119.914 -0.133 0.000 2.407 68 V HA -0.507 3.601 4.120 -0.020 0.000 0.248 68 V C 1.713 177.759 176.094 -0.079 0.000 1.055 68 V CA 3.912 66.145 62.300 -0.113 0.000 1.049 68 V CB -0.165 31.502 31.823 -0.262 0.000 0.662 68 V HN -0.637 7.430 8.190 -0.205 0.000 0.455 69 A N -1.752 120.971 122.820 -0.161 0.000 2.076 69 A HA -0.202 4.113 4.320 -0.009 0.000 0.220 69 A C 1.668 179.286 177.584 0.057 0.000 1.160 69 A CA 2.322 54.315 52.037 -0.073 0.000 0.653 69 A CB -0.763 18.094 19.000 -0.239 0.000 0.801 69 A HN 0.591 8.580 8.150 -0.268 0.000 0.455 70 G N -3.235 105.586 108.800 0.035 0.000 2.535 70 G HA2 -0.252 3.747 3.960 0.066 0.000 0.218 70 G HA3 -0.252 3.786 3.960 0.043 -0.053 0.218 70 G C 1.169 176.107 174.900 0.063 0.000 1.122 70 G CA 0.927 46.059 45.100 0.054 0.000 0.769 70 G HN -0.353 7.757 8.290 0.001 0.180 0.549 71 S N 0.379 116.118 115.700 0.065 0.000 2.359 71 S HA -0.312 4.202 4.470 0.072 0.000 0.222 71 S C 0.140 174.794 174.600 0.091 0.000 1.038 71 S CA 3.231 61.474 58.200 0.072 0.000 1.051 71 S CB 0.324 63.557 63.200 0.055 0.000 0.944 71 S HN -0.319 7.965 8.310 0.053 0.058 0.433 72 D N -4.404 116.060 120.400 0.107 0.000 1.825 72 D HA 0.023 4.719 4.640 0.093 0.000 0.468 72 D C -1.162 175.210 176.300 0.120 0.000 1.150 72 D CA 0.789 54.856 54.000 0.112 0.000 1.197 72 D CB 1.875 42.754 40.800 0.131 0.000 2.044 72 D HN -0.464 7.974 8.370 0.115 0.000 0.452 73 K N -2.997 117.500 120.400 0.163 0.000 2.571 73 K HA 0.305 4.720 4.320 0.158 0.000 0.289 73 K C -2.711 174.046 176.600 0.262 0.000 1.028 73 K CA -0.645 55.737 56.287 0.159 0.000 0.895 73 K CB 3.760 36.288 32.500 0.047 0.000 1.534 73 K HN -0.341 8.015 8.250 0.177 0.000 0.421 74 Y N -4.500 115.806 120.300 0.010 0.000 2.656 74 Y HA 0.577 5.204 4.550 -0.033 -0.097 0.334 74 Y C -2.411 173.464 175.900 -0.042 0.000 1.179 74 Y CA -1.142 56.937 58.100 -0.035 0.000 1.050 74 Y CB 2.656 41.064 38.460 -0.086 0.000 1.308 74 Y HN 0.123 8.300 8.280 -0.171 0.000 0.456 75 Q N -2.105 117.660 119.800 -0.059 0.000 2.511 75 Q HA 0.321 4.508 4.340 -0.255 0.000 0.289 75 Q C -2.018 173.969 176.000 -0.023 0.000 1.021 75 Q CA -1.754 53.976 55.803 -0.121 0.000 0.785 75 Q CB 4.619 33.313 28.738 -0.072 0.000 1.472 75 Q HN 0.611 8.914 8.270 0.055 0.000 0.411 76 V N 1.541 121.438 119.914 -0.029 0.000 2.546 76 V HA 0.216 4.479 4.120 0.017 -0.132 0.284 76 V C -0.430 175.688 176.094 0.040 0.000 1.050 76 V CA -0.332 61.971 62.300 0.006 0.000 0.981 76 V CB -0.194 31.621 31.823 -0.013 0.000 0.990 76 V HN 0.274 8.428 8.190 -0.061 0.000 0.474 77 N N 6.437 125.199 118.700 0.104 0.000 2.751 77 N HA 0.022 4.830 4.740 0.113 0.000 0.234 77 N C -1.925 173.717 175.510 0.220 0.000 1.403 77 N CA -0.460 52.688 53.050 0.164 0.000 0.747 77 N CB 0.926 39.544 38.487 0.217 0.000 1.326 77 N HN 0.439 8.784 8.380 0.122 0.109 0.532 78 N N 2.828 121.625 118.700 0.160 0.000 2.410 78 N HA -0.084 4.795 4.740 0.232 0.000 0.281 78 N C 1.073 176.685 175.510 0.171 0.000 1.241 78 N CA 0.313 53.481 53.050 0.196 0.000 0.998 78 N CB -0.827 37.759 38.487 0.165 0.000 1.376 78 N HN 0.200 8.652 8.380 0.120 0.000 0.490 79 K N 2.913 123.378 120.400 0.109 0.000 2.281 79 K HA -0.229 4.129 4.320 -0.134 -0.119 0.203 79 K C 0.547 176.829 176.600 -0.530 0.000 1.046 79 K CA 1.910 58.052 56.287 -0.242 0.000 0.938 79 K CB 0.075 32.309 32.500 -0.443 0.000 0.737 79 K HN 0.191 8.553 8.250 0.186 0.000 0.458 80 H N -4.745 114.367 119.070 0.070 0.000 2.865 80 H HA 0.344 4.890 4.556 -0.017 0.000 0.247 80 H C -1.162 174.263 175.328 0.161 0.000 1.181 80 H CA -1.062 54.970 56.048 -0.026 0.000 0.975 80 H CB 0.463 30.025 29.762 -0.334 0.000 1.899 80 H HN -0.266 8.152 8.280 0.284 0.032 0.651 81 D N 1.167 121.752 120.400 0.308 0.000 2.403 81 D HA -0.188 4.833 4.640 0.299 -0.202 0.227 81 D C 0.471 176.842 176.300 0.118 0.000 0.995 81 D CA 2.303 56.442 54.000 0.232 0.000 0.928 81 D CB 0.130 41.030 40.800 0.166 0.000 0.887 81 D HN -0.669 7.855 8.370 0.256 0.000 0.529 82 D N -3.539 116.910 120.400 0.082 0.000 2.349 82 D HA -0.073 4.576 4.640 0.015 0.000 0.215 82 D C 0.418 176.695 176.300 -0.039 0.000 1.016 82 D CA 1.031 55.043 54.000 0.020 0.000 0.870 82 D CB 0.300 41.108 40.800 0.013 0.000 0.917 82 D HN -0.006 8.287 8.370 0.110 0.143 0.524 83 K N -3.572 116.790 120.400 -0.062 0.000 2.567 83 K HA 0.117 4.218 4.320 -0.365 0.000 0.199 83 K C -0.210 176.037 176.600 -0.588 0.000 1.412 83 K CA 0.980 57.062 56.287 -0.341 0.000 1.020 83 K CB 3.819 36.151 32.500 -0.279 0.000 1.487 83 K HN -0.161 7.935 8.250 0.053 0.186 0.531 84 Y N -1.822 118.538 120.300 0.099 0.000 2.638 84 Y HA 0.147 4.751 4.550 0.091 0.000 0.335 84 Y C -2.294 173.770 175.900 0.274 0.000 1.155 84 Y CA -0.567 57.615 58.100 0.137 0.000 1.046 84 Y CB 4.035 42.542 38.460 0.079 0.000 1.303 84 Y HN 0.084 8.476 8.280 0.187 0.000 0.460 85 S N -1.922 114.018 115.700 0.401 0.000 2.908 85 S HA 0.278 4.885 4.470 0.229 0.000 0.140 85 S C -1.768 172.915 174.600 0.137 0.000 0.890 85 S CA -0.947 57.390 58.200 0.229 0.000 0.995 85 S CB 1.093 64.364 63.200 0.118 0.000 1.660 85 S HN 0.189 8.729 8.310 0.383 0.000 0.507 86 P HA -0.022 4.455 4.420 0.095 0.000 0.230 86 P C -1.087 176.229 177.300 0.027 0.000 1.158 86 P CA 0.896 64.043 63.100 0.080 0.000 0.769 86 P CB 0.403 32.136 31.700 0.054 0.000 0.807 87 L N -0.196 121.026 121.223 -0.002 0.000 2.346 87 L HA 0.399 4.729 4.340 -0.017 0.000 0.276 87 L C -1.982 174.872 176.870 -0.028 0.000 1.006 87 L CA -3.086 51.737 54.840 -0.027 0.000 0.817 87 L CB 1.109 43.132 42.059 -0.059 0.000 1.272 87 L HN -0.448 7.705 8.230 -0.008 0.072 0.421 88 P HA 0.167 4.581 4.420 -0.010 0.000 0.274 88 P C 0.965 178.249 177.300 -0.027 0.000 1.237 88 P CA -1.016 62.074 63.100 -0.016 0.000 0.793 88 P CB 1.341 33.035 31.700 -0.010 0.000 0.977 89 C N 0.399 119.686 119.300 -0.020 0.000 2.401 89 C HA -0.511 3.931 4.460 -0.030 0.000 0.276 89 C C 2.234 177.208 174.990 -0.026 0.000 1.233 89 C CA 3.790 62.794 59.018 -0.022 0.000 1.753 89 C CB -0.151 27.584 27.740 -0.008 0.000 2.029 89 C HN 0.472 8.695 8.230 -0.012 0.000 0.478 90 S N 0.599 116.286 115.700 -0.022 0.000 2.359 90 S HA -0.411 4.044 4.470 -0.025 0.000 0.222 90 S C 1.926 176.510 174.600 -0.026 0.000 1.038 90 S CA 3.526 61.712 58.200 -0.023 0.000 1.051 90 S CB -0.526 62.663 63.200 -0.018 0.000 0.944 90 S HN 0.186 8.486 8.310 -0.017 0.000 0.433 91 K N 1.299 121.682 120.400 -0.028 0.000 2.097 91 K HA -0.224 4.080 4.320 -0.027 0.000 0.206 91 K C 2.510 179.084 176.600 -0.043 0.000 1.049 91 K CA 2.334 58.602 56.287 -0.032 0.000 0.933 91 K CB -0.592 31.889 32.500 -0.032 0.000 0.717 91 K HN -0.693 7.542 8.250 -0.025 0.000 0.442 92 I N 0.710 121.248 120.570 -0.054 0.000 2.163 92 I HA -0.425 3.691 4.170 -0.090 0.000 0.243 92 I C 2.447 178.534 176.117 -0.049 0.000 1.085 92 I CA 4.289 65.546 61.300 -0.072 0.000 1.347 92 I CB -0.009 37.938 38.000 -0.088 0.000 1.044 92 I HN -0.216 7.964 8.210 -0.050 0.000 0.408 93 I N -0.459 120.090 120.570 -0.034 0.000 2.179 93 I HA -0.595 3.568 4.170 -0.011 0.000 0.242 93 I C 1.777 177.885 176.117 -0.015 0.000 1.088 93 I CA 4.451 65.738 61.300 -0.022 0.000 1.357 93 I CB -0.368 37.612 38.000 -0.032 0.000 1.051 93 I HN 0.056 8.245 8.210 -0.036 0.000 0.409 94 Q N 0.334 120.122 119.800 -0.020 0.000 2.096 94 Q HA -0.369 3.964 4.340 -0.011 0.000 0.204 94 Q C 2.168 178.165 176.000 -0.006 0.000 0.982 94 Q CA 2.914 58.709 55.803 -0.013 0.000 0.850 94 Q CB -0.690 28.038 28.738 -0.016 0.000 0.901 94 Q HN 0.415 8.562 8.270 -0.025 0.108 0.422 95 R N -1.098 119.392 120.500 -0.017 0.000 2.073 95 R HA -0.304 4.033 4.340 -0.004 0.000 0.234 95 R C 2.467 178.775 176.300 0.013 0.000 1.134 95 R CA 2.251 58.341 56.100 -0.016 0.000 0.952 95 R CB -0.506 29.760 30.300 -0.056 0.000 0.850 95 R HN 0.189 8.336 8.270 -0.029 0.105 0.433 96 A N -0.693 122.135 122.820 0.014 0.000 1.873 96 A HA -0.263 4.128 4.320 0.118 0.000 0.218 96 A C 2.353 180.009 177.584 0.120 0.000 1.193 96 A CA 3.106 55.194 52.037 0.086 0.000 0.629 96 A CB -0.822 18.225 19.000 0.078 0.000 0.826 96 A HN 0.088 8.230 8.150 -0.012 0.000 0.447 97 E N -3.173 117.066 120.200 0.066 0.000 2.358 97 E HA -0.242 4.150 4.350 0.070 0.000 0.195 97 E C 1.909 178.539 176.600 0.050 0.000 1.010 97 E CA 1.882 58.314 56.400 0.053 0.000 0.856 97 E CB -0.035 29.675 29.700 0.016 0.000 0.795 97 E HN -0.136 8.247 8.360 0.039 0.000 0.504 98 E N -0.549 119.680 120.200 0.048 0.000 2.208 98 E HA -0.188 4.181 4.350 0.031 0.000 0.193 98 E C 1.263 177.903 176.600 0.068 0.000 0.988 98 E CA 2.373 58.799 56.400 0.044 0.000 0.828 98 E CB 0.210 29.928 29.700 0.030 0.000 0.763 98 E HN -0.393 7.842 8.360 0.047 0.153 0.478 99 L N -2.652 118.639 121.223 0.112 0.000 2.590 99 L HA 0.132 4.546 4.340 0.124 0.000 0.227 99 L C -0.224 176.732 176.870 0.142 0.000 1.099 99 L CA -0.102 54.835 54.840 0.161 0.000 0.872 99 L CB 1.145 43.373 42.059 0.280 0.000 1.088 99 L HN -0.729 7.445 8.230 0.121 0.129 0.479 100 V N -1.645 118.339 119.914 0.117 0.000 2.788 100 V HA -0.506 3.770 4.120 0.062 -0.119 0.307 100 V C 0.629 176.745 176.094 0.038 0.000 1.069 100 V CA 2.819 65.162 62.300 0.073 0.000 1.173 100 V CB -0.394 31.474 31.823 0.074 0.000 0.925 100 V HN -0.799 7.462 8.190 0.118 0.000 0.492 101 G N 5.767 114.574 108.800 0.012 0.000 2.194 101 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.236 101 G HA3 -0.207 3.757 3.960 0.007 0.000 0.236 101 G C -0.904 173.988 174.900 -0.014 0.000 0.987 101 G CA -0.325 44.775 45.100 -0.000 0.000 0.635 101 G HN 0.552 8.735 8.290 0.001 0.108 0.520 102 Q N 0.441 120.231 119.800 -0.018 0.000 2.260 102 Q HA 0.116 4.441 4.340 -0.025 0.000 0.238 102 Q C -1.539 174.417 176.000 -0.074 0.000 0.948 102 Q CA -0.906 54.878 55.803 -0.031 0.000 0.895 102 Q CB 1.309 30.043 28.738 -0.007 0.000 1.218 102 Q HN -0.389 7.813 8.270 -0.009 0.062 0.470 103 E N 1.208 121.357 120.200 -0.084 0.000 2.222 103 E HA 0.420 4.791 4.350 -0.149 -0.110 0.272 103 E C -0.459 176.033 176.600 -0.179 0.000 0.982 103 E CA -1.099 55.224 56.400 -0.128 0.000 0.842 103 E CB 2.042 31.681 29.700 -0.102 0.000 1.144 103 E HN 0.215 8.537 8.360 -0.063 0.000 0.397 104 V N -3.516 116.219 119.914 -0.298 0.000 2.876 104 V HA 0.433 4.354 4.120 -0.331 0.000 0.312 104 V C -1.565 174.235 176.094 -0.490 0.000 1.085 104 V CA -1.409 60.596 62.300 -0.492 0.000 0.945 104 V CB 3.188 34.472 31.823 -0.899 0.000 1.017 104 V HN 0.724 8.627 8.190 -0.300 0.107 0.428 105 L N 2.901 123.896 121.223 -0.381 0.000 3.036 105 L HA 0.318 4.566 4.340 -0.153 0.000 0.237 105 L C -1.289 175.551 176.870 -0.049 0.000 1.319 105 L CA -0.626 54.116 54.840 -0.164 0.000 1.112 105 L CB -2.067 39.957 42.059 -0.059 0.000 1.480 105 L HN 0.361 8.393 8.230 -0.330 0.000 0.506 106 Y N -5.905 114.382 120.300 -0.021 0.000 2.524 106 Y HA 0.272 5.014 4.550 -0.021 -0.205 0.347 106 Y C -1.665 174.224 175.900 -0.019 0.000 1.005 106 Y CA -3.651 54.436 58.100 -0.022 0.000 1.025 106 Y CB 2.023 40.465 38.460 -0.031 0.000 1.275 106 Y HN -1.017 6.815 8.280 -0.565 0.109 0.460 107 K N 0.430 120.951 120.400 0.202 0.000 2.380 107 K HA -0.078 4.463 4.320 0.065 -0.182 0.267 107 K C 1.296 178.033 176.600 0.228 0.000 0.990 107 K CA -0.363 56.007 56.287 0.137 0.000 0.946 107 K CB 1.423 33.976 32.500 0.088 0.000 0.937 107 K HN 0.256 8.966 8.250 0.169 -0.359 0.491 108 L N 1.651 122.967 121.223 0.154 0.000 2.650 108 L HA 0.209 4.714 4.340 0.274 0.000 0.239 108 L C -0.620 176.394 176.870 0.240 0.000 1.412 108 L CA -1.199 53.758 54.840 0.195 0.000 1.219 108 L CB -2.683 39.428 42.059 0.087 0.000 1.534 108 L HN 0.475 8.753 8.230 0.081 0.000 0.430 109 T N -2.071 112.617 114.554 0.222 0.000 2.855 109 T HA -0.070 4.443 4.350 0.272 0.000 0.314 109 T C 1.019 175.916 174.700 0.328 0.000 1.077 109 T CA -0.644 61.601 62.100 0.241 0.000 1.095 109 T CB 1.711 70.663 68.868 0.140 0.000 0.987 109 T HN -0.377 7.921 8.240 0.201 0.062 0.546 110 S N 1.894 117.825 115.700 0.385 0.000 2.365 110 S HA -0.536 4.303 4.470 0.615 0.000 0.225 110 S C 2.259 177.033 174.600 0.290 0.000 1.039 110 S CA 4.490 62.962 58.200 0.454 0.000 1.033 110 S CB -0.311 63.132 63.200 0.405 0.000 0.887 110 S HN 0.771 9.322 8.310 0.401 0.000 0.447 111 E N -0.554 119.738 120.200 0.154 0.000 2.077 111 E HA -0.319 4.022 4.350 -0.014 0.000 0.193 111 E C 2.305 178.909 176.600 0.006 0.000 0.989 111 E CA 3.339 59.760 56.400 0.034 0.000 0.800 111 E CB -0.186 29.521 29.700 0.012 0.000 0.746 111 E HN 0.404 8.864 8.360 0.166 -0.000 0.452 112 N N -0.238 118.472 118.700 0.016 0.000 2.216 112 N HA -0.179 4.413 4.740 -0.247 0.000 0.183 112 N C 2.019 177.617 175.510 0.147 0.000 1.017 112 N CA 2.931 55.935 53.050 -0.077 0.000 0.861 112 N CB -0.138 38.258 38.487 -0.152 0.000 0.986 112 N HN -0.630 7.709 8.380 0.069 0.082 0.428 113 C N -0.083 119.370 119.300 0.256 0.000 2.446 113 C HA -0.436 4.257 4.460 0.388 0.000 0.277 113 C C 1.253 176.380 174.990 0.229 0.000 1.275 113 C CA 5.088 64.316 59.018 0.350 0.000 1.727 113 C CB -0.129 27.898 27.740 0.478 0.000 2.010 113 C HN 0.462 8.857 8.230 0.274 0.000 0.486 114 E N 1.113 121.244 120.200 -0.114 0.000 2.058 114 E HA -0.493 3.421 4.350 -0.726 0.000 0.194 114 E C 1.252 177.768 176.600 -0.140 0.000 0.997 114 E CA 3.303 59.398 56.400 -0.510 0.000 0.801 114 E CB -0.213 28.983 29.700 -0.841 0.000 0.746 114 E HN 0.207 8.525 8.360 -0.070 0.000 0.450 115 H N 0.328 119.331 119.070 -0.112 0.000 2.267 115 H HA -0.326 4.175 4.556 -0.091 0.000 0.297 115 H C 1.838 177.180 175.328 0.024 0.000 1.080 115 H CA 3.634 59.645 56.048 -0.062 0.000 1.278 115 H CB 0.122 29.829 29.762 -0.092 0.000 1.365 115 H HN -0.193 8.136 8.280 0.083 0.000 0.489 116 F N -0.276 119.779 119.950 0.176 0.000 2.095 116 F HA -0.395 4.224 4.527 0.152 0.000 0.298 116 F C 1.399 177.237 175.800 0.064 0.000 1.104 116 F CA 3.172 61.265 58.000 0.155 0.000 1.232 116 F CB 0.159 39.302 39.000 0.238 0.000 0.987 116 F HN -0.151 8.453 8.300 0.506 0.000 0.475 117 V N -1.054 118.871 119.914 0.018 0.000 2.548 117 V HA -0.469 3.368 4.120 -0.472 0.000 0.249 117 V C 1.492 177.499 176.094 -0.144 0.000 1.055 117 V CA 2.926 65.158 62.300 -0.114 0.000 1.065 117 V CB -0.428 31.524 31.823 0.216 0.000 0.681 117 V HN 0.171 8.576 8.190 0.358 0.000 0.462 118 N N 0.226 118.881 118.700 -0.075 0.000 2.244 118 N HA -0.343 4.525 4.740 0.214 0.000 0.183 118 N C 1.911 177.409 175.510 -0.020 0.000 1.016 118 N CA 4.049 57.138 53.050 0.065 0.000 0.866 118 N CB -0.161 38.360 38.487 0.056 0.000 0.980 118 N HN 0.012 8.329 8.380 -0.079 0.016 0.430 119 E N 0.082 120.165 120.200 -0.196 0.000 2.209 119 E HA -0.318 3.959 4.350 -0.167 -0.027 0.196 119 E C 1.676 178.139 176.600 -0.228 0.000 0.993 119 E CA 2.926 59.192 56.400 -0.224 0.000 0.819 119 E CB -0.051 29.485 29.700 -0.273 0.000 0.745 119 E HN -0.515 7.610 8.360 -0.249 0.085 0.477 120 L N -3.755 117.285 121.223 -0.304 0.000 2.084 120 L HA -0.196 4.006 4.340 -0.230 0.000 0.202 120 L C 2.355 179.088 176.870 -0.229 0.000 1.074 120 L CA 2.520 57.201 54.840 -0.265 0.000 0.757 120 L CB -0.198 41.683 42.059 -0.297 0.000 0.918 120 L HN -0.598 7.264 8.230 -0.364 0.150 0.444 121 R N -1.812 118.507 120.500 -0.301 0.000 2.115 121 R HA -0.266 3.842 4.340 -0.386 0.000 0.226 121 R C 1.214 177.125 176.300 -0.648 0.000 1.100 121 R CA 1.786 57.556 56.100 -0.550 0.000 0.980 121 R CB 0.304 30.118 30.300 -0.810 0.000 0.875 121 R HN -0.457 7.660 8.270 -0.255 0.000 0.445 122 Y N -6.689 113.566 120.300 -0.075 0.000 2.626 122 Y HA 0.133 4.649 4.550 -0.056 0.000 0.248 122 Y C 0.115 175.937 175.900 -0.130 0.000 1.147 122 Y CA -0.817 57.229 58.100 -0.089 0.000 1.219 122 Y CB 1.277 39.675 38.460 -0.102 0.000 1.279 122 Y HN -0.086 8.125 8.280 -0.116 0.000 0.541 123 G N -0.738 108.041 108.800 -0.036 0.000 2.284 123 G HA2 -0.386 3.567 3.960 -0.081 0.000 0.247 123 G HA3 -0.386 3.540 3.960 -0.057 0.000 0.247 123 G C -1.522 173.326 174.900 -0.087 0.000 1.012 123 G CA 0.846 45.906 45.100 -0.067 0.000 0.618 123 G HN -0.254 7.988 8.290 -0.081 0.000 0.521 124 V N -4.162 115.697 119.914 -0.093 0.000 2.888 124 V HA 0.274 4.302 4.120 -0.154 0.000 0.309 124 V C -1.040 174.946 176.094 -0.180 0.000 1.114 124 V CA -3.298 58.916 62.300 -0.144 0.000 0.940 124 V CB 2.566 34.301 31.823 -0.146 0.000 1.021 124 V HN -0.917 7.139 8.190 -0.049 0.104 0.426 125 A N 0.000 122.636 122.820 -0.306 0.000 2.254 125 A HA 0.000 4.217 4.320 -0.307 -0.081 0.244 125 A CA 0.000 51.802 52.037 -0.392 0.000 0.836 125 A CB 0.000 18.435 19.000 -0.942 0.000 0.831 125 A HN 0.000 7.936 8.150 -0.356 0.000 0.486