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 2wc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLGKPQTDPT LEWFLSHCHI HKYPSKSTLI HQGEKAETLY YIVKGSVAVL DATA SEQUENCE IKDEEGKEMI LSYLNQGDFI GELGLFEEGQ ERSAWVRAKT ACEVAEISYK DATA SEQUENCE KFRQLIQVNP DILMRLSAQM ARRLQVTSEK VGNLAFLDVT GRIAQTLLNL DATA SEQUENCE AKQPDAMTHP DGMQIKITRQ EIGQIVGCSR ETVGRILKML EDQNLISAHG DATA SEQUENCE KTIVVYGTR 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 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 L N 3.842 125.050 121.223 -0.025 0.000 2.400 2 L HA 0.368 4.694 4.340 -0.023 0.000 0.264 2 L C 0.681 177.542 176.870 -0.015 0.000 1.061 2 L CA -0.611 54.216 54.840 -0.021 0.000 0.799 2 L CB 0.705 42.752 42.059 -0.020 0.000 1.240 2 L HN -0.049 8.166 8.230 -0.025 0.000 0.461 3 G N -1.035 107.757 108.800 -0.013 0.000 2.194 3 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.236 3 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.236 3 G C -0.892 174.004 174.900 -0.008 0.000 0.987 3 G CA -0.065 45.030 45.100 -0.010 0.000 0.635 3 G HN 0.344 8.625 8.290 -0.015 0.000 0.520 4 K N 0.148 120.543 120.400 -0.009 0.000 2.435 4 K HA 0.435 4.752 4.320 -0.005 0.000 0.251 4 K C -2.504 174.092 176.600 -0.007 0.000 0.954 4 K CA -3.193 53.090 56.287 -0.007 0.000 0.820 4 K CB 1.499 33.996 32.500 -0.004 0.000 1.292 4 K HN -0.313 7.841 8.250 -0.012 0.088 0.436 5 P HA 0.116 4.532 4.420 -0.008 0.000 0.263 5 P C -1.167 176.132 177.300 -0.002 0.000 1.601 5 P CA 0.326 63.423 63.100 -0.005 0.000 1.161 5 P CB -0.400 31.299 31.700 -0.002 0.000 1.730 6 Q N 3.307 123.103 119.800 -0.006 0.000 2.627 6 Q HA 0.017 4.361 4.340 0.006 0.000 0.201 6 Q C -0.147 175.848 176.000 -0.007 0.000 0.912 6 Q CA -0.016 55.785 55.803 -0.003 0.000 0.877 6 Q CB 1.700 30.434 28.738 -0.007 0.000 1.125 6 Q HN 0.065 8.328 8.270 -0.011 0.000 0.637 7 T N 1.011 115.553 114.554 -0.020 0.000 3.936 7 T HA -0.306 4.019 4.350 -0.042 0.000 0.373 7 T C -1.613 173.067 174.700 -0.033 0.000 0.759 7 T CA 1.210 63.291 62.100 -0.031 0.000 2.004 7 T CB -1.134 67.719 68.868 -0.025 0.000 1.792 7 T HN 0.217 8.443 8.240 -0.023 0.000 0.827 8 D N 1.281 121.657 120.400 -0.039 0.000 2.441 8 D HA 0.538 5.161 4.640 -0.029 0.000 0.287 8 D C -0.876 175.380 176.300 -0.073 0.000 1.198 8 D CA -2.059 51.922 54.000 -0.032 0.000 0.894 8 D CB 1.456 42.260 40.800 0.007 0.000 1.070 8 D HN -0.099 8.245 8.370 -0.042 0.000 0.499 9 P HA -0.178 4.074 4.420 -0.281 0.000 0.213 9 P C 0.944 178.081 177.300 -0.272 0.000 1.170 9 P CA 2.437 65.362 63.100 -0.291 0.000 0.902 9 P CB 0.195 31.645 31.700 -0.417 0.000 0.789 10 T N -1.982 112.479 114.554 -0.155 0.000 2.714 10 T HA -0.373 4.113 4.350 0.226 0.000 0.268 10 T C 1.274 176.103 174.700 0.216 0.000 1.036 10 T CA 3.336 65.496 62.100 0.101 0.000 1.148 10 T CB -0.949 68.001 68.868 0.138 0.000 0.856 10 T HN 0.065 8.186 8.240 -0.198 0.000 0.462 11 L N -1.879 119.423 121.223 0.131 0.000 2.156 11 L HA -0.047 4.465 4.340 0.287 0.000 0.208 11 L C 1.152 178.094 176.870 0.120 0.000 1.095 11 L CA 2.040 56.978 54.840 0.164 0.000 0.770 11 L CB -0.464 41.636 42.059 0.067 0.000 0.914 11 L HN -0.592 7.641 8.230 0.057 0.031 0.439 12 E N -2.282 117.944 120.200 0.044 0.000 2.482 12 E HA -0.182 4.164 4.350 -0.006 0.000 0.196 12 E C 2.436 179.122 176.600 0.143 0.000 1.047 12 E CA 1.933 58.345 56.400 0.020 0.000 0.869 12 E CB -0.649 29.024 29.700 -0.044 0.000 0.836 12 E HN -0.105 8.120 8.360 0.005 0.139 0.520 13 W N -0.794 120.484 121.300 -0.036 0.000 2.812 13 W HA 0.034 4.633 4.660 -0.101 0.000 0.263 13 W C 1.163 177.529 176.519 -0.255 0.000 1.284 13 W CA 1.072 58.349 57.345 -0.114 0.000 1.430 13 W CB 0.003 29.416 29.460 -0.079 0.000 1.088 13 W HN -0.271 7.906 8.180 0.238 0.145 0.623 14 F N -0.842 119.106 119.950 -0.003 0.000 2.387 14 F HA -0.080 4.348 4.527 -0.166 0.000 0.294 14 F C 0.962 176.699 175.800 -0.106 0.000 1.093 14 F CA 2.718 60.661 58.000 -0.095 0.000 1.420 14 F CB 0.992 39.975 39.000 -0.027 0.000 1.086 14 F HN -0.915 7.416 8.300 0.284 0.139 0.531 15 L N -2.329 118.666 121.223 -0.381 0.000 2.492 15 L HA 0.060 3.882 4.340 -0.864 0.000 0.223 15 L C 0.483 177.192 176.870 -0.268 0.000 1.132 15 L CA 1.344 55.899 54.840 -0.475 0.000 0.850 15 L CB -0.229 41.669 42.059 -0.270 0.000 0.966 15 L HN -0.273 7.903 8.230 -0.091 0.000 0.454 16 S N -5.518 110.117 115.700 -0.109 0.000 2.556 16 S HA -0.105 4.357 4.470 -0.013 0.000 0.216 16 S C -0.048 174.631 174.600 0.132 0.000 0.970 16 S CA 0.923 59.146 58.200 0.038 0.000 0.912 16 S CB -0.003 63.290 63.200 0.154 0.000 0.790 16 S HN -0.047 8.112 8.310 -0.102 0.090 0.504 17 H N 0.239 119.157 119.070 -0.253 0.000 2.874 17 H HA 0.283 4.762 4.556 -0.128 0.000 0.264 17 H C -0.493 174.659 175.328 -0.292 0.000 1.007 17 H CA 0.681 56.599 56.048 -0.217 0.000 1.207 17 H CB 2.283 31.970 29.762 -0.126 0.000 1.487 17 H HN -0.088 7.940 8.280 -0.185 0.142 0.505 18 C N -1.627 117.453 119.300 -0.366 0.000 2.511 18 C HA 0.224 4.559 4.460 -0.208 0.000 0.221 18 C C -1.818 173.112 174.990 -0.101 0.000 2.963 18 C CA -3.486 55.334 59.018 -0.330 0.000 1.934 18 C CB 2.299 29.632 27.740 -0.679 0.000 2.827 18 C HN -0.803 7.157 8.230 -0.450 0.000 0.360 19 H N 0.246 119.217 119.070 -0.166 0.000 2.808 19 H HA 0.254 4.763 4.556 -0.078 0.000 0.268 19 H C -1.476 173.845 175.328 -0.013 0.000 1.306 19 H CA -0.895 55.110 56.048 -0.072 0.000 1.565 19 H CB 0.221 29.961 29.762 -0.036 0.000 1.632 19 H HN -0.030 8.274 8.280 -0.068 -0.064 0.525 20 I N 6.000 126.448 120.570 -0.203 0.000 2.471 20 I HA 0.154 4.519 4.170 -0.103 -0.257 0.286 20 I C -0.080 175.922 176.117 -0.192 0.000 1.079 20 I CA 0.415 61.622 61.300 -0.155 0.000 1.398 20 I CB -0.255 37.691 38.000 -0.090 0.000 1.403 20 I HN 0.685 8.804 8.210 -0.151 0.000 0.530 21 H N 8.635 127.527 119.070 -0.295 0.000 5.299 21 H HA -0.039 4.697 4.556 -0.076 -0.226 0.757 21 H C -2.636 172.654 175.328 -0.063 0.000 1.964 21 H CA 0.009 55.948 56.048 -0.182 0.000 1.526 21 H CB 0.764 30.403 29.762 -0.205 0.000 4.040 21 H HN 0.408 8.612 8.280 -0.089 0.023 0.567 22 K N 4.068 124.365 120.400 -0.171 0.000 3.283 22 K HA 0.162 4.705 4.320 0.372 0.000 0.249 22 K C -1.557 175.196 176.600 0.254 0.000 1.008 22 K CA -1.572 54.827 56.287 0.187 0.000 1.687 22 K CB 2.817 35.412 32.500 0.158 0.000 2.788 22 K HN 0.436 8.863 8.250 -0.329 -0.374 0.849 23 Y N -6.283 113.924 120.300 -0.155 0.000 2.713 23 Y HA 0.362 4.821 4.550 -0.151 0.000 0.335 23 Y C -2.961 172.894 175.900 -0.076 0.000 1.222 23 Y CA -4.592 53.441 58.100 -0.112 0.000 1.061 23 Y CB -1.574 36.859 38.460 -0.045 0.000 1.314 23 Y HN -0.495 7.897 8.280 0.186 0.000 0.453 24 P HA 0.042 4.523 4.420 -0.022 -0.074 0.271 24 P C -0.823 176.447 177.300 -0.051 0.000 1.233 24 P CA -0.388 62.713 63.100 0.002 0.000 0.789 24 P CB 0.372 32.086 31.700 0.023 0.000 0.951 25 S N 0.481 116.137 115.700 -0.074 0.000 2.603 25 S HA -0.090 4.275 4.470 -0.175 0.000 0.268 25 S C 0.170 174.720 174.600 -0.083 0.000 1.317 25 S CA 0.179 58.313 58.200 -0.109 0.000 1.012 25 S CB 0.978 64.129 63.200 -0.083 0.000 0.926 25 S HN 0.076 8.357 8.310 -0.048 0.000 0.539 26 K N -1.286 119.051 120.400 -0.105 0.000 3.424 26 K HA -0.251 4.022 4.320 -0.077 0.000 0.236 26 K C -1.863 174.676 176.600 -0.102 0.000 1.177 26 K CA 1.025 57.264 56.287 -0.081 0.000 0.929 26 K CB -0.999 31.478 32.500 -0.038 0.000 1.554 26 K HN 0.540 8.709 8.250 -0.135 0.000 0.588 27 S N 0.324 115.906 115.700 -0.196 0.000 3.072 27 S HA 0.032 4.427 4.470 -0.125 0.000 0.306 27 S C 0.120 174.551 174.600 -0.282 0.000 1.207 27 S CA -0.120 57.908 58.200 -0.286 0.000 1.008 27 S CB -0.598 62.126 63.200 -0.792 0.000 1.390 27 S HN -0.256 7.832 8.310 -0.230 0.084 0.523 28 T N 4.907 119.371 114.554 -0.150 0.000 2.913 28 T HA 0.152 4.393 4.350 -0.182 0.000 0.287 28 T C -0.732 173.913 174.700 -0.091 0.000 1.008 28 T CA -0.728 61.294 62.100 -0.130 0.000 1.067 28 T CB 0.630 69.456 68.868 -0.071 0.000 0.996 28 T HN -0.033 8.132 8.240 -0.091 0.020 0.513 29 L N 1.377 122.527 121.223 -0.122 0.000 2.730 29 L HA 0.324 4.636 4.340 -0.045 0.000 0.236 29 L C -0.813 176.058 176.870 0.002 0.000 1.061 29 L CA -0.354 54.402 54.840 -0.140 0.000 0.898 29 L CB 1.084 42.781 42.059 -0.604 0.000 1.270 29 L HN 0.221 8.395 8.230 -0.093 0.000 0.500 30 I N -4.378 116.219 120.570 0.045 0.000 2.715 30 I HA 0.125 4.708 4.170 0.124 -0.338 0.278 30 I C -2.463 173.779 176.117 0.209 0.000 1.388 30 I CA 0.764 62.143 61.300 0.132 0.000 1.129 30 I CB 1.048 39.151 38.000 0.171 0.000 1.422 30 I HN -0.822 7.404 8.210 0.027 0.000 0.436 31 H N 5.670 124.772 119.070 0.053 0.000 4.667 31 H HA 0.128 4.727 4.556 0.072 0.000 0.414 31 H C -1.636 173.713 175.328 0.035 0.000 1.249 31 H CA 0.749 56.828 56.048 0.052 0.000 1.337 31 H CB 0.984 30.765 29.762 0.033 0.000 3.472 31 H HN 0.232 8.933 8.280 0.158 -0.326 0.552 32 Q N 0.580 120.320 119.800 -0.101 0.000 2.043 32 Q HA 0.268 4.459 4.340 -0.248 0.000 0.219 32 Q C -0.954 175.005 176.000 -0.067 0.000 0.762 32 Q CA -0.429 55.302 55.803 -0.119 0.000 0.943 32 Q CB 2.631 31.358 28.738 -0.018 0.000 1.194 32 Q HN 0.161 8.857 8.270 0.000 -0.425 0.447 33 G N -2.089 106.691 108.800 -0.034 0.000 2.147 33 G HA2 -0.209 3.743 3.960 -0.015 0.000 0.128 33 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.128 33 G C -1.550 173.362 174.900 0.021 0.000 1.026 33 G CA -0.121 44.974 45.100 -0.009 0.000 0.693 33 G HN -0.124 8.156 8.290 -0.017 0.000 0.499 34 E N -0.688 119.537 120.200 0.041 0.000 2.200 34 E HA 0.047 4.427 4.350 0.050 0.000 0.283 34 E C -0.522 176.123 176.600 0.074 0.000 1.015 34 E CA -1.857 54.579 56.400 0.060 0.000 0.819 34 E CB 0.630 30.377 29.700 0.079 0.000 1.081 34 E HN -0.039 8.347 8.360 0.043 0.000 0.397 35 K N 5.873 126.313 120.400 0.067 0.000 2.405 35 K HA -0.270 4.218 4.320 0.081 -0.119 0.276 35 K C -0.258 176.401 176.600 0.098 0.000 1.099 35 K CA 0.803 57.137 56.287 0.078 0.000 1.120 35 K CB 0.247 32.786 32.500 0.065 0.000 0.877 35 K HN 0.542 8.825 8.250 0.055 0.000 0.472 36 A N 6.681 129.582 122.820 0.136 0.000 3.026 36 A HA -0.039 4.387 4.320 0.177 0.000 0.272 36 A C -0.351 177.336 177.584 0.172 0.000 1.782 36 A CA -0.081 52.062 52.037 0.177 0.000 1.451 36 A CB -1.581 17.541 19.000 0.205 0.000 1.081 36 A HN 0.584 8.813 8.150 0.132 0.000 0.611 37 E N -1.741 118.430 120.200 -0.048 0.000 2.479 37 E HA 0.004 3.759 4.350 -0.991 0.000 0.193 37 E C -0.448 175.699 176.600 -0.756 0.000 1.049 37 E CA -0.077 55.951 56.400 -0.620 0.000 0.870 37 E CB 0.841 30.297 29.700 -0.407 0.000 0.944 37 E HN -0.273 8.028 8.360 -0.010 0.053 0.492 38 T N 0.510 114.917 114.554 -0.245 0.000 2.841 38 T HA 0.340 4.625 4.350 -0.244 -0.081 0.283 38 T C -1.802 172.860 174.700 -0.063 0.000 1.000 38 T CA -0.757 61.223 62.100 -0.200 0.000 0.977 38 T CB 2.102 70.837 68.868 -0.221 0.000 0.979 38 T HN -0.784 7.346 8.240 -0.056 0.076 0.446 39 L N 7.019 128.223 121.223 -0.032 0.000 2.334 39 L HA 0.562 5.183 4.340 0.342 -0.075 0.273 39 L C -2.892 173.994 176.870 0.027 0.000 1.013 39 L CA -1.383 53.573 54.840 0.193 0.000 0.816 39 L CB 3.482 45.808 42.059 0.444 0.000 1.278 39 L HN 1.001 9.106 8.230 -0.035 0.104 0.431 40 Y N 1.338 121.819 120.300 0.302 0.000 2.332 40 Y HA 0.131 4.852 4.550 0.285 0.000 0.326 40 Y C -1.917 174.159 175.900 0.294 0.000 0.978 40 Y CA -2.013 56.254 58.100 0.278 0.000 1.205 40 Y CB 1.976 40.566 38.460 0.217 0.000 1.131 40 Y HN 0.732 9.266 8.280 0.631 0.124 0.462 41 Y N 5.297 125.789 120.300 0.320 0.000 2.600 41 Y HA 0.108 4.744 4.550 0.144 0.000 0.351 41 Y C -0.552 175.408 175.900 0.101 0.000 1.042 41 Y CA -1.372 56.840 58.100 0.186 0.000 1.333 41 Y CB 0.046 38.659 38.460 0.254 0.000 1.172 41 Y HN 0.463 8.940 8.280 0.523 0.117 0.517 42 I N 8.859 129.568 120.570 0.232 0.000 2.691 42 I HA -0.321 3.958 4.170 0.180 0.000 0.288 42 I C -1.475 174.787 176.117 0.243 0.000 1.143 42 I CA 1.042 62.451 61.300 0.182 0.000 1.364 42 I CB -0.240 37.811 38.000 0.084 0.000 1.435 42 I HN 0.322 8.593 8.210 0.102 0.000 0.551 43 V N 8.813 128.849 119.914 0.204 0.000 3.354 43 V HA -0.067 4.170 4.120 0.195 0.000 0.258 43 V C -0.165 175.966 176.094 0.062 0.000 1.159 43 V CA 0.352 62.728 62.300 0.127 0.000 1.125 43 V CB -0.021 31.811 31.823 0.015 0.000 0.774 43 V HN 0.735 8.917 8.190 0.161 0.105 0.464 44 K N -2.495 117.937 120.400 0.053 0.000 2.598 44 K HA 0.071 4.405 4.320 0.024 0.000 0.271 44 K C -2.064 174.547 176.600 0.019 0.000 0.947 44 K CA -0.685 55.618 56.287 0.026 0.000 0.854 44 K CB 3.145 35.654 32.500 0.015 0.000 1.401 44 K HN -0.668 7.560 8.250 0.070 0.065 0.415 45 G N 1.787 110.590 108.800 0.004 0.000 2.712 45 G HA2 -0.288 3.663 3.960 -0.016 0.000 0.683 45 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.683 45 G C -2.988 171.909 174.900 -0.006 0.000 1.320 45 G CA -0.338 44.757 45.100 -0.010 0.000 0.847 45 G HN 0.064 8.356 8.290 0.003 0.000 0.553 46 S N -1.998 113.691 115.700 -0.018 0.000 2.537 46 S HA 0.257 4.727 4.470 0.001 0.000 0.271 46 S C -1.937 172.653 174.600 -0.017 0.000 1.148 46 S CA -1.250 56.944 58.200 -0.010 0.000 0.868 46 S CB 1.735 64.929 63.200 -0.011 0.000 1.115 46 S HN -0.249 8.043 8.310 -0.030 0.000 0.461 47 V N -0.990 118.920 119.914 -0.007 0.000 3.181 47 V HA 0.341 4.585 4.120 -0.037 -0.146 0.314 47 V C -2.848 173.258 176.094 0.020 0.000 1.173 47 V CA -2.847 59.435 62.300 -0.030 0.000 1.052 47 V CB 3.167 34.940 31.823 -0.084 0.000 1.123 47 V HN 0.110 8.304 8.190 0.007 0.000 0.454 48 A N 0.014 122.798 122.820 -0.059 0.000 2.399 48 A HA 0.350 4.714 4.320 -0.087 -0.096 0.327 48 A C -0.907 176.443 177.584 -0.390 0.000 1.367 48 A CA -1.671 50.278 52.037 -0.148 0.000 0.842 48 A CB 0.692 19.674 19.000 -0.031 0.000 1.142 48 A HN 0.365 8.450 8.150 -0.108 0.000 0.495 49 V N 5.667 125.242 119.914 -0.566 0.000 2.529 49 V HA -0.042 3.853 4.120 -0.578 -0.121 0.292 49 V C -0.777 174.962 176.094 -0.592 0.000 1.028 49 V CA 0.634 62.516 62.300 -0.697 0.000 1.074 49 V CB 0.490 31.619 31.823 -1.156 0.000 0.958 49 V HN 0.284 8.033 8.190 -0.585 0.090 0.481 50 L N 1.923 122.893 121.223 -0.421 0.000 2.409 50 L HA 0.905 5.215 4.340 -0.305 -0.154 0.262 50 L C -1.752 175.082 176.870 -0.059 0.000 0.992 50 L CA -1.993 52.662 54.840 -0.308 0.000 0.817 50 L CB 4.189 46.002 42.059 -0.409 0.000 1.350 50 L HN -0.417 7.489 8.230 -0.364 0.104 0.411 51 I N -6.389 114.200 120.570 0.031 0.000 3.067 51 I HA 0.478 4.793 4.170 0.241 0.000 0.312 51 I C -1.708 174.511 176.117 0.170 0.000 1.073 51 I CA -2.339 59.052 61.300 0.152 0.000 1.016 51 I CB 3.630 41.688 38.000 0.096 0.000 1.227 51 I HN 0.763 8.950 8.210 -0.039 0.000 0.456 52 K N 0.495 120.967 120.400 0.120 0.000 2.182 52 K HA 0.438 4.934 4.320 0.076 -0.130 0.262 52 K C -0.852 175.770 176.600 0.038 0.000 0.957 52 K CA -0.942 55.380 56.287 0.057 0.000 0.842 52 K CB 2.043 34.531 32.500 -0.020 0.000 1.099 52 K HN 0.282 8.599 8.250 0.113 0.000 0.438 53 D N 2.619 123.036 120.400 0.028 0.000 2.496 53 D HA 0.078 4.733 4.640 0.025 0.000 0.283 53 D C 0.657 176.964 176.300 0.013 0.000 1.214 53 D CA -0.906 53.106 54.000 0.021 0.000 1.089 53 D CB 1.547 42.359 40.800 0.020 0.000 1.141 53 D HN -0.042 8.335 8.370 0.029 0.011 0.580 54 E N -1.408 118.798 120.200 0.011 0.000 2.479 54 E HA -0.043 4.309 4.350 0.004 0.000 0.193 54 E C -0.534 176.069 176.600 0.005 0.000 1.049 54 E CA 1.277 57.681 56.400 0.006 0.000 0.870 54 E CB 0.426 30.130 29.700 0.006 0.000 0.944 54 E HN 0.308 8.675 8.360 0.013 0.000 0.492 55 E N -2.620 117.585 120.200 0.007 0.000 2.734 55 E HA 0.076 4.428 4.350 0.004 0.000 0.211 55 E C -0.649 175.955 176.600 0.007 0.000 0.991 55 E CA -0.599 55.805 56.400 0.006 0.000 1.065 55 E CB -0.528 29.176 29.700 0.008 0.000 1.047 55 E HN -0.449 7.850 8.360 0.010 0.068 0.470 56 G N -0.120 108.683 108.800 0.005 0.000 2.136 56 G HA2 -0.316 3.645 3.960 0.002 0.000 0.242 56 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.242 56 G C -0.691 174.218 174.900 0.016 0.000 0.989 56 G CA 0.314 45.416 45.100 0.004 0.000 0.682 56 G HN -0.008 8.220 8.290 0.005 0.065 0.522 57 K N 0.082 120.495 120.400 0.022 0.000 2.276 57 K HA 0.020 4.359 4.320 0.032 0.000 0.285 57 K C -1.158 175.474 176.600 0.054 0.000 1.062 57 K CA -0.365 55.941 56.287 0.031 0.000 0.918 57 K CB 0.171 32.685 32.500 0.023 0.000 1.055 57 K HN -0.674 7.660 8.250 0.019 -0.073 0.477 58 E N 4.814 125.064 120.200 0.085 0.000 2.267 58 E HA 0.780 5.561 4.350 0.196 -0.313 0.241 58 E C -0.808 175.841 176.600 0.083 0.000 0.950 58 E CA -1.630 54.877 56.400 0.179 0.000 0.776 58 E CB 0.020 29.920 29.700 0.334 0.000 1.207 58 E HN 0.217 8.620 8.360 0.071 0.000 0.436 59 M N 2.813 122.425 119.600 0.021 0.000 2.777 59 M HA 0.320 4.884 4.480 -0.045 -0.111 0.307 59 M C -1.418 174.812 176.300 -0.116 0.000 1.228 59 M CA -1.442 53.833 55.300 -0.042 0.000 0.871 59 M CB 4.420 37.005 32.600 -0.026 0.000 1.721 59 M HN -0.445 7.861 8.290 0.027 0.000 0.487 60 I N 0.148 120.622 120.570 -0.161 0.000 2.441 60 I HA -0.199 3.863 4.170 -0.343 -0.098 0.287 60 I C -0.070 175.866 176.117 -0.302 0.000 1.049 60 I CA 0.905 62.026 61.300 -0.298 0.000 1.381 60 I CB -0.281 37.513 38.000 -0.343 0.000 1.409 60 I HN 0.303 8.564 8.210 -0.117 -0.121 0.523 61 L N 2.748 123.747 121.223 -0.373 0.000 2.749 61 L HA 0.451 4.673 4.340 -0.197 0.000 0.242 61 L C -1.408 175.230 176.870 -0.386 0.000 1.103 61 L CA -0.506 54.166 54.840 -0.279 0.000 0.906 61 L CB 1.701 43.666 42.059 -0.157 0.000 1.228 61 L HN 0.660 8.504 8.230 -0.453 0.115 0.517 62 S N -2.270 113.028 115.700 -0.670 0.000 2.615 62 S HA 0.226 4.456 4.470 -0.401 0.000 0.269 62 S C -2.532 171.534 174.600 -0.890 0.000 1.161 62 S CA -0.451 57.363 58.200 -0.643 0.000 0.817 62 S CB 2.235 65.100 63.200 -0.558 0.000 1.131 62 S HN -0.033 7.720 8.310 -0.763 0.099 0.467 63 Y N -3.399 116.758 120.300 -0.238 0.000 2.624 63 Y HA 0.240 4.731 4.550 -0.240 -0.085 0.334 63 Y C -1.223 174.599 175.900 -0.130 0.000 1.155 63 Y CA -0.803 57.182 58.100 -0.192 0.000 1.046 63 Y CB 2.087 40.466 38.460 -0.134 0.000 1.316 63 Y HN 0.133 8.349 8.280 -0.107 0.000 0.457 64 L N -2.363 118.908 121.223 0.079 0.000 2.492 64 L HA 0.246 4.734 4.340 0.064 -0.109 0.263 64 L C -1.159 175.737 176.870 0.044 0.000 1.062 64 L CA -1.434 53.437 54.840 0.053 0.000 0.817 64 L CB 1.561 43.645 42.059 0.042 0.000 1.441 64 L HN -0.228 8.068 8.230 0.110 0.000 0.493 65 N N -2.976 115.746 118.700 0.038 0.000 2.509 65 N HA 0.156 4.903 4.740 0.013 0.000 0.280 65 N C -0.958 174.567 175.510 0.026 0.000 1.306 65 N CA -1.057 52.007 53.050 0.025 0.000 0.782 65 N CB 3.666 42.169 38.487 0.027 0.000 1.493 65 N HN -0.108 8.298 8.380 0.044 0.000 0.498 66 Q N -0.086 119.728 119.800 0.023 0.000 2.546 66 Q HA -0.263 4.216 4.340 0.039 -0.116 0.237 66 Q C 0.028 176.059 176.000 0.052 0.000 1.333 66 Q CA 1.727 57.550 55.803 0.033 0.000 0.877 66 Q CB -1.225 27.524 28.738 0.020 0.000 1.629 66 Q HN 0.329 8.608 8.270 0.014 0.000 0.549 67 G N 2.793 111.640 108.800 0.079 0.000 2.363 67 G HA2 -0.240 3.782 3.960 0.103 0.000 0.213 67 G HA3 -0.240 3.905 3.960 0.276 -0.019 0.213 67 G C -1.606 173.288 174.900 -0.009 0.000 1.028 67 G CA -0.335 44.848 45.100 0.139 0.000 0.822 67 G HN 0.077 8.381 8.290 0.066 0.026 0.536 68 D N -0.635 119.682 120.400 -0.139 0.000 2.560 68 D HA 0.315 4.815 4.640 -0.233 0.000 0.277 68 D C -2.084 173.769 176.300 -0.745 0.000 1.194 68 D CA -1.563 52.277 54.000 -0.266 0.000 1.092 68 D CB 2.725 43.531 40.800 0.011 0.000 1.169 68 D HN -0.612 7.735 8.370 -0.039 0.000 0.607 69 F N -4.856 114.965 119.950 -0.215 0.000 2.598 69 F HA 0.201 4.482 4.527 -0.411 0.000 0.327 69 F C -0.895 174.965 175.800 0.100 0.000 1.057 69 F CA -0.818 57.056 58.000 -0.211 0.000 0.957 69 F CB 4.151 43.025 39.000 -0.210 0.000 1.278 69 F HN -0.070 8.371 8.300 0.235 0.000 0.484 70 I N -2.256 118.542 120.570 0.380 0.000 2.722 70 I HA 0.231 4.798 4.170 0.506 -0.093 0.295 70 I C -0.473 175.917 176.117 0.456 0.000 1.161 70 I CA -0.731 60.825 61.300 0.426 0.000 1.032 70 I CB 3.714 41.918 38.000 0.340 0.000 1.244 70 I HN 0.069 8.511 8.210 0.386 0.000 0.421 71 G N 4.232 113.272 108.800 0.399 0.000 2.148 71 G HA2 -0.447 3.801 3.960 0.479 0.000 0.254 71 G HA3 -0.447 3.698 3.960 0.308 0.000 0.254 71 G C 0.508 175.546 174.900 0.230 0.000 0.981 71 G CA 1.088 46.401 45.100 0.354 0.000 0.670 71 G HN 0.685 9.232 8.290 0.427 0.000 0.528 72 E N -0.885 119.383 120.200 0.112 0.000 2.152 72 E HA -0.254 4.172 4.350 0.126 0.000 0.192 72 E C 1.373 177.955 176.600 -0.029 0.000 0.983 72 E CA 1.871 58.300 56.400 0.049 0.000 0.818 72 E CB -0.940 28.730 29.700 -0.051 0.000 0.758 72 E HN -0.007 8.366 8.360 0.097 0.045 0.467 73 L N -3.102 117.970 121.223 -0.251 0.000 2.633 73 L HA -0.156 3.956 4.340 -0.380 0.000 0.235 73 L C 0.482 177.293 176.870 -0.098 0.000 1.163 73 L CA 1.670 56.315 54.840 -0.326 0.000 0.859 73 L CB -1.355 40.379 42.059 -0.541 0.000 0.973 73 L HN 0.076 8.081 8.230 -0.346 0.018 0.451 74 G N -3.722 105.094 108.800 0.027 0.000 2.649 74 G HA2 0.158 4.317 3.960 0.180 0.000 0.199 74 G HA3 0.158 4.151 3.960 0.055 0.000 0.199 74 G C 0.156 175.145 174.900 0.148 0.000 1.085 74 G CA 0.780 45.945 45.100 0.109 0.000 0.804 74 G HN -0.525 7.570 8.290 0.061 0.231 0.671 75 L N -1.524 119.794 121.223 0.159 0.000 2.357 75 L HA 0.243 4.418 4.340 -0.275 0.000 0.211 75 L C 0.029 176.846 176.870 -0.087 0.000 1.075 75 L CA 2.140 56.975 54.840 -0.008 0.000 0.830 75 L CB 0.857 43.046 42.059 0.217 0.000 0.996 75 L HN -0.692 7.533 8.230 0.167 0.105 0.467 76 F N -1.236 118.609 119.950 -0.176 0.000 2.602 76 F HA 0.217 4.610 4.527 -0.223 0.000 0.284 76 F C 0.987 176.676 175.800 -0.185 0.000 1.111 76 F CA 0.797 58.673 58.000 -0.206 0.000 1.405 76 F CB 2.130 40.994 39.000 -0.227 0.000 1.121 76 F HN 0.098 8.351 8.300 0.106 0.110 0.603 77 E N 1.105 121.073 120.200 -0.388 0.000 2.106 77 E HA -0.298 3.613 4.350 -0.732 0.000 0.192 77 E C 0.130 176.519 176.600 -0.353 0.000 0.984 77 E CA 2.208 58.324 56.400 -0.472 0.000 0.806 77 E CB 0.575 30.097 29.700 -0.297 0.000 0.750 77 E HN -0.473 7.787 8.360 -0.166 0.000 0.458 78 E N -5.995 114.067 120.200 -0.230 0.000 3.424 78 E HA -0.232 4.026 4.350 -0.153 0.000 0.327 78 E C -0.563 175.977 176.600 -0.100 0.000 0.851 78 E CA 0.090 56.390 56.400 -0.166 0.000 1.165 78 E CB -1.611 27.981 29.700 -0.181 0.000 1.573 78 E HN 0.157 8.412 8.360 -0.180 -0.002 0.399 79 G N -0.741 108.014 108.800 -0.074 0.000 2.575 79 G HA2 -0.255 3.732 3.960 -0.016 0.000 0.215 79 G HA3 -0.255 3.690 3.960 -0.047 -0.013 0.215 79 G C -0.182 174.721 174.900 0.006 0.000 1.262 79 G CA 0.807 45.888 45.100 -0.031 0.000 0.807 79 G HN 0.172 8.414 8.290 -0.081 0.000 0.567 80 Q N -1.565 118.266 119.800 0.052 0.000 2.459 80 Q HA -0.326 4.092 4.340 0.131 0.000 0.314 80 Q C -1.258 174.777 176.000 0.058 0.000 1.432 80 Q CA 0.734 56.585 55.803 0.080 0.000 0.823 80 Q CB -1.836 26.941 28.738 0.064 0.000 1.124 80 Q HN 0.034 8.347 8.270 0.072 0.000 0.392 81 E N -2.623 117.614 120.200 0.061 0.000 2.246 81 E HA -0.165 4.213 4.350 0.047 0.000 0.201 81 E C -0.627 175.999 176.600 0.044 0.000 1.156 81 E CA 0.293 56.719 56.400 0.044 0.000 0.484 81 E CB 0.228 29.943 29.700 0.024 0.000 0.847 81 E HN 0.027 8.436 8.360 0.081 0.000 0.451 82 R N 0.104 120.645 120.500 0.069 0.000 1.252 82 R HA -0.535 3.914 4.340 0.114 -0.040 0.031 82 R C 0.745 177.097 176.300 0.087 0.000 0.958 82 R CA 3.125 59.275 56.100 0.082 0.000 1.965 82 R CB -1.599 28.730 30.300 0.047 0.000 0.201 82 R HN 0.758 9.104 8.270 0.084 -0.026 0.724 83 S N -1.454 114.278 115.700 0.053 0.000 2.443 83 S HA -0.494 3.993 4.470 0.029 0.000 0.241 83 S C -1.701 172.965 174.600 0.110 0.000 1.257 83 S CA 1.610 59.842 58.200 0.054 0.000 1.628 83 S CB 0.002 63.221 63.200 0.033 0.000 2.116 83 S HN 0.456 8.715 8.310 0.031 0.070 0.638 84 A N -2.467 120.458 122.820 0.175 0.000 2.435 84 A HA -0.289 4.249 4.320 0.363 0.000 0.686 84 A C -2.044 175.810 177.584 0.449 0.000 0.138 84 A CA 0.699 52.924 52.037 0.313 0.000 0.024 84 A CB -0.055 19.117 19.000 0.287 0.000 3.974 84 A HN -0.139 7.988 8.150 0.171 0.125 0.548 85 W N -0.841 120.526 121.300 0.111 0.000 0.485 85 W HA -0.127 4.533 4.660 0.000 0.000 0.131 85 W C -3.422 173.080 176.519 -0.027 0.000 0.585 85 W CA 0.726 58.088 57.345 0.028 0.000 0.170 85 W CB 1.316 30.808 29.460 0.053 0.000 0.629 85 W HN 0.118 8.504 8.180 0.342 0.000 0.308 86 V N -4.037 115.913 119.914 0.058 0.000 2.932 86 V HA 0.380 4.383 4.120 -0.195 0.000 0.307 86 V C -2.437 173.561 176.094 -0.159 0.000 1.147 86 V CA -1.944 60.307 62.300 -0.082 0.000 0.951 86 V CB 3.138 34.954 31.823 -0.012 0.000 1.031 86 V HN -0.800 7.478 8.190 0.145 0.000 0.426 87 R N 3.322 123.700 120.500 -0.203 0.000 2.572 87 R HA 0.113 4.349 4.340 -0.173 0.000 0.273 87 R C -1.948 174.249 176.300 -0.173 0.000 1.168 87 R CA -0.437 55.546 56.100 -0.195 0.000 1.021 87 R CB 3.258 33.420 30.300 -0.231 0.000 1.249 87 R HN 0.554 8.707 8.270 -0.195 0.000 0.423 88 A N 6.660 129.370 122.820 -0.184 0.000 2.587 88 A HA -0.243 3.974 4.320 -0.172 0.000 0.235 88 A C -1.633 175.885 177.584 -0.111 0.000 1.044 88 A CA 1.627 53.560 52.037 -0.173 0.000 0.754 88 A CB 0.442 19.300 19.000 -0.238 0.000 0.968 88 A HN 0.275 8.180 8.150 -0.214 0.117 0.509 89 K N 1.807 122.160 120.400 -0.077 0.000 2.412 89 K HA 0.110 4.406 4.320 -0.041 0.000 0.202 89 K C -0.910 175.659 176.600 -0.051 0.000 1.102 89 K CA -0.206 56.056 56.287 -0.041 0.000 1.027 89 K CB 1.859 34.367 32.500 0.014 0.000 0.931 89 K HN -0.039 8.166 8.250 -0.075 0.000 0.557 90 T N -0.967 113.549 114.554 -0.062 0.000 2.787 90 T HA 0.217 4.537 4.350 -0.051 0.000 0.297 90 T C -1.795 172.865 174.700 -0.067 0.000 1.221 90 T CA -1.022 61.044 62.100 -0.055 0.000 1.006 90 T CB 2.973 71.815 68.868 -0.044 0.000 1.328 90 T HN -0.732 7.463 8.240 -0.076 0.000 0.509 91 A N 1.969 124.759 122.820 -0.050 0.000 2.395 91 A HA 0.471 4.940 4.320 -0.061 -0.185 0.286 91 A C -0.038 177.521 177.584 -0.043 0.000 1.193 91 A CA 0.102 52.112 52.037 -0.045 0.000 0.852 91 A CB -0.432 18.554 19.000 -0.024 0.000 1.118 91 A HN 0.338 8.464 8.150 -0.040 0.000 0.524 92 C N 4.064 123.333 119.300 -0.052 0.000 2.711 92 C HA 0.786 5.279 4.460 -0.021 -0.045 0.410 92 C C -0.993 173.978 174.990 -0.032 0.000 1.553 92 C CA -3.207 55.792 59.018 -0.031 0.000 1.759 92 C CB 2.909 30.634 27.740 -0.024 0.000 2.077 92 C HN 0.035 8.219 8.230 -0.077 0.000 0.483 93 E N -0.634 119.565 120.200 -0.002 0.000 2.432 93 E HA 0.327 4.807 4.350 -0.045 -0.157 0.272 93 E C -2.097 174.536 176.600 0.055 0.000 0.937 93 E CA -0.981 55.417 56.400 -0.004 0.000 0.812 93 E CB 1.838 31.540 29.700 0.004 0.000 1.377 93 E HN 0.292 8.664 8.360 0.020 0.000 0.399 94 V N -0.871 119.102 119.914 0.098 0.000 2.532 94 V HA 0.763 5.148 4.120 0.197 -0.148 0.295 94 V C -0.509 175.670 176.094 0.141 0.000 1.041 94 V CA -3.797 58.614 62.300 0.184 0.000 0.926 94 V CB 1.666 33.669 31.823 0.301 0.000 0.992 94 V HN -0.041 8.277 8.190 0.096 -0.071 0.457 95 A N 4.565 127.499 122.820 0.190 0.000 2.798 95 A HA 0.193 4.644 4.320 -0.043 -0.157 0.316 95 A C -0.982 176.702 177.584 0.168 0.000 1.506 95 A CA -0.806 51.273 52.037 0.069 0.000 1.162 95 A CB -1.042 17.932 19.000 -0.042 0.000 1.138 95 A HN 1.102 9.326 8.150 0.321 0.119 0.532 96 E N 3.999 124.277 120.200 0.130 0.000 2.166 96 E HA 0.929 5.521 4.350 0.104 -0.179 0.275 96 E C -1.168 175.449 176.600 0.028 0.000 0.941 96 E CA -1.546 54.900 56.400 0.077 0.000 0.784 96 E CB 2.029 31.742 29.700 0.023 0.000 1.115 96 E HN 0.366 8.682 8.360 0.097 0.102 0.399 97 I N -2.790 117.770 120.570 -0.017 0.000 3.334 97 I HA 0.471 4.621 4.170 -0.033 0.000 0.316 97 I C -1.861 174.264 176.117 0.012 0.000 1.251 97 I CA -2.205 59.093 61.300 -0.004 0.000 0.929 97 I CB 4.446 42.455 38.000 0.016 0.000 1.317 97 I HN 0.784 8.998 8.210 0.006 0.000 0.479 98 S N 0.095 115.812 115.700 0.027 0.000 2.499 98 S HA 0.299 4.712 4.470 -0.094 0.000 0.279 98 S C 1.497 176.214 174.600 0.196 0.000 1.219 98 S CA -0.697 57.504 58.200 0.003 0.000 1.062 98 S CB 1.679 64.847 63.200 -0.053 0.000 0.978 98 S HN 0.032 8.361 8.310 0.031 0.000 0.489 99 Y N 2.315 122.735 120.300 0.200 0.000 2.680 99 Y HA -0.274 4.484 4.550 0.347 0.000 0.303 99 Y C 0.600 176.583 175.900 0.139 0.000 1.166 99 Y CA -0.171 58.057 58.100 0.214 0.000 1.344 99 Y CB -1.507 37.038 38.460 0.141 0.000 1.002 99 Y HN 0.097 8.297 8.280 -0.133 0.000 0.537 100 K N 1.267 121.926 120.400 0.431 0.000 2.031 100 K HA -0.338 4.200 4.320 0.364 0.000 0.205 100 K C 1.117 177.853 176.600 0.226 0.000 1.049 100 K CA 3.102 59.578 56.287 0.316 0.000 0.939 100 K CB -0.626 31.988 32.500 0.189 0.000 0.717 100 K HN -0.083 8.241 8.250 0.214 0.055 0.438 101 K N -1.864 118.667 120.400 0.218 0.000 2.116 101 K HA -0.205 4.211 4.320 0.160 0.000 0.203 101 K C 1.890 178.690 176.600 0.334 0.000 1.052 101 K CA 2.430 58.843 56.287 0.209 0.000 0.952 101 K CB -0.005 32.585 32.500 0.150 0.000 0.729 101 K HN -0.702 7.668 8.250 0.201 0.000 0.446 102 F N 0.378 120.457 119.950 0.215 0.000 2.084 102 F HA -0.375 4.344 4.527 0.319 0.000 0.296 102 F C 0.771 176.690 175.800 0.199 0.000 1.111 102 F CA 2.220 60.385 58.000 0.276 0.000 1.224 102 F CB 0.659 39.872 39.000 0.356 0.000 0.991 102 F HN -0.081 8.509 8.300 0.483 0.000 0.471 103 R N -0.613 119.927 120.500 0.067 0.000 2.185 103 R HA -0.367 3.763 4.340 -0.350 0.000 0.247 103 R C 0.979 177.250 176.300 -0.050 0.000 1.159 103 R CA 2.892 58.916 56.100 -0.126 0.000 0.988 103 R CB -0.887 29.372 30.300 -0.069 0.000 0.871 103 R HN -0.495 7.801 8.270 0.231 0.113 0.458 104 Q N -2.590 117.251 119.800 0.068 0.000 2.398 104 Q HA -0.107 4.252 4.340 0.031 0.000 0.204 104 Q C 0.890 176.956 176.000 0.111 0.000 0.932 104 Q CA 0.894 56.742 55.803 0.075 0.000 0.916 104 Q CB -0.056 28.736 28.738 0.089 0.000 1.024 104 Q HN -0.233 7.949 8.270 0.144 0.175 0.504 105 L N -0.782 120.568 121.223 0.211 0.000 2.168 105 L HA 0.069 4.507 4.340 0.164 0.000 0.203 105 L C 1.310 178.269 176.870 0.149 0.000 1.078 105 L CA 2.402 57.389 54.840 0.245 0.000 0.780 105 L CB 0.212 42.535 42.059 0.440 0.000 0.939 105 L HN -0.426 7.868 8.230 0.292 0.111 0.451 106 I N -5.159 115.409 120.570 -0.003 0.000 3.010 106 I HA -0.322 3.808 4.170 -0.067 0.000 0.271 106 I C 1.371 177.430 176.117 -0.097 0.000 1.293 106 I CA 2.303 63.502 61.300 -0.169 0.000 1.452 106 I CB -0.576 37.117 38.000 -0.513 0.000 1.082 106 I HN 0.217 8.282 8.210 -0.059 0.110 0.484 107 Q N -2.569 117.205 119.800 -0.044 0.000 2.352 107 Q HA -0.039 4.272 4.340 -0.048 0.000 0.212 107 Q C 0.684 176.685 176.000 0.001 0.000 0.888 107 Q CA 1.536 57.321 55.803 -0.030 0.000 0.934 107 Q CB 0.754 29.476 28.738 -0.025 0.000 1.093 107 Q HN -0.113 7.992 8.270 -0.006 0.162 0.523 108 V N -0.267 119.662 119.914 0.025 0.000 3.052 108 V HA -0.165 3.966 4.120 0.019 0.000 0.254 108 V C -0.625 175.496 176.094 0.044 0.000 1.100 108 V CA 1.261 63.578 62.300 0.029 0.000 1.112 108 V CB 0.995 32.835 31.823 0.027 0.000 0.738 108 V HN -0.469 7.553 8.190 0.038 0.190 0.469 109 N N -1.230 117.503 118.700 0.055 0.000 2.448 109 N HA 0.413 5.202 4.740 0.081 0.000 0.279 109 N C -1.940 173.589 175.510 0.031 0.000 1.025 109 N CA -2.187 50.907 53.050 0.074 0.000 0.898 109 N CB 2.038 40.605 38.487 0.133 0.000 1.303 109 N HN -0.660 7.708 8.380 0.044 0.039 0.495 110 P HA 0.141 4.545 4.420 -0.027 0.000 0.249 110 P C -1.331 175.961 177.300 -0.013 0.000 1.241 110 P CA 0.912 64.008 63.100 -0.007 0.000 0.781 110 P CB 0.137 31.837 31.700 0.000 0.000 1.088 111 D N -3.581 116.825 120.400 0.010 0.000 2.407 111 D HA 0.047 4.679 4.640 -0.013 0.000 0.208 111 D C -0.329 175.974 176.300 0.005 0.000 1.083 111 D CA 1.044 55.049 54.000 0.008 0.000 0.844 111 D CB 0.901 41.720 40.800 0.032 0.000 0.967 111 D HN -0.284 8.008 8.370 0.034 0.099 0.506 112 I N 0.431 121.006 120.570 0.008 0.000 2.339 112 I HA -0.239 3.980 4.170 0.082 0.000 0.245 112 I C 1.439 177.484 176.117 -0.120 0.000 1.096 112 I CA 3.342 64.655 61.300 0.021 0.000 1.408 112 I CB 0.329 38.385 38.000 0.094 0.000 1.092 112 I HN -0.406 7.700 8.210 0.005 0.107 0.423 113 L N -0.085 121.014 121.223 -0.206 0.000 2.291 113 L HA -0.242 3.813 4.340 -0.475 0.000 0.214 113 L C 1.454 178.087 176.870 -0.394 0.000 1.120 113 L CA 3.302 57.922 54.840 -0.366 0.000 0.799 113 L CB 0.029 41.887 42.059 -0.334 0.000 0.925 113 L HN -0.686 7.453 8.230 -0.151 0.000 0.446 114 M N -2.380 117.078 119.600 -0.236 0.000 2.349 114 M HA -0.026 4.317 4.480 -0.228 0.000 0.266 114 M C 2.008 178.197 176.300 -0.185 0.000 1.076 114 M CA 0.941 56.126 55.300 -0.191 0.000 1.126 114 M CB -1.531 31.009 32.600 -0.100 0.000 1.392 114 M HN -0.058 8.095 8.290 -0.167 0.037 0.440 115 R N -1.147 119.261 120.500 -0.154 0.000 2.073 115 R HA -0.226 4.095 4.340 -0.031 0.000 0.229 115 R C 2.610 178.764 176.300 -0.244 0.000 1.120 115 R CA 2.392 58.448 56.100 -0.074 0.000 0.967 115 R CB -0.329 30.025 30.300 0.089 0.000 0.862 115 R HN -0.549 7.493 8.270 -0.141 0.144 0.436 116 L N -0.898 119.945 121.223 -0.634 0.000 2.056 116 L HA -0.233 2.951 4.340 -1.927 0.000 0.207 116 L C 0.884 177.276 176.870 -0.797 0.000 1.078 116 L CA 3.310 57.378 54.840 -1.286 0.000 0.749 116 L CB 0.010 41.162 42.059 -1.512 0.000 0.901 116 L HN -0.481 7.425 8.230 -0.540 0.000 0.433 117 S N -0.265 114.992 115.700 -0.739 0.000 2.359 117 S HA -0.460 3.437 4.470 -0.954 0.000 0.223 117 S C 1.888 176.343 174.600 -0.242 0.000 1.039 117 S CA 3.270 61.089 58.200 -0.634 0.000 1.042 117 S CB -0.650 62.250 63.200 -0.501 0.000 0.915 117 S HN -0.103 7.782 8.310 -0.708 0.000 0.439 118 A N -0.598 122.113 122.820 -0.180 0.000 2.024 118 A HA -0.243 4.058 4.320 -0.032 0.000 0.220 118 A C 2.328 179.904 177.584 -0.015 0.000 1.164 118 A CA 2.563 54.563 52.037 -0.062 0.000 0.643 118 A CB -0.826 18.150 19.000 -0.040 0.000 0.806 118 A HN -0.461 7.553 8.150 -0.227 0.000 0.451 119 Q N -0.956 118.820 119.800 -0.040 0.000 1.990 119 Q HA -0.290 4.113 4.340 0.106 0.000 0.200 119 Q C 2.441 178.507 176.000 0.109 0.000 0.980 119 Q CA 2.111 57.957 55.803 0.071 0.000 0.832 119 Q CB -0.735 28.090 28.738 0.145 0.000 0.897 119 Q HN -0.384 7.627 8.270 -0.154 0.166 0.427 120 M N 0.109 119.747 119.600 0.062 0.000 2.106 120 M HA -0.493 4.128 4.480 0.235 0.000 0.259 120 M C 2.273 178.648 176.300 0.124 0.000 1.068 120 M CA 4.343 59.711 55.300 0.113 0.000 1.100 120 M CB 0.019 32.642 32.600 0.038 0.000 1.351 120 M HN -0.612 7.653 8.290 -0.041 0.000 0.404 121 A N -2.566 120.303 122.820 0.082 0.000 2.019 121 A HA -0.256 4.108 4.320 0.073 0.000 0.219 121 A C 1.986 179.617 177.584 0.077 0.000 1.164 121 A CA 3.040 55.120 52.037 0.071 0.000 0.644 121 A CB -0.864 18.164 19.000 0.046 0.000 0.805 121 A HN 0.317 8.484 8.150 0.049 0.012 0.449 122 R N -3.000 117.553 120.500 0.089 0.000 2.153 122 R HA -0.121 4.259 4.340 0.068 0.000 0.218 122 R C 1.332 177.699 176.300 0.111 0.000 1.072 122 R CA 1.307 57.460 56.100 0.088 0.000 0.990 122 R CB -0.393 29.959 30.300 0.086 0.000 0.889 122 R HN -0.414 7.756 8.270 0.089 0.154 0.452 123 R N -2.064 118.536 120.500 0.167 0.000 2.153 123 R HA -0.108 4.322 4.340 0.149 0.000 0.218 123 R C 1.628 178.030 176.300 0.169 0.000 1.072 123 R CA 0.523 56.749 56.100 0.210 0.000 0.990 123 R CB -0.600 29.965 30.300 0.443 0.000 0.889 123 R HN -0.673 7.539 8.270 0.182 0.167 0.452 124 L N 0.446 121.754 121.223 0.140 0.000 2.093 124 L HA -0.303 4.100 4.340 0.104 0.000 0.208 124 L C 1.576 178.487 176.870 0.068 0.000 1.085 124 L CA 3.416 58.313 54.840 0.096 0.000 0.755 124 L CB -0.385 41.715 42.059 0.068 0.000 0.904 124 L HN 0.268 8.451 8.230 0.140 0.131 0.435 125 Q N -1.277 118.562 119.800 0.065 0.000 2.369 125 Q HA -0.211 4.151 4.340 0.037 0.000 0.206 125 Q C 1.344 177.371 176.000 0.045 0.000 0.963 125 Q CA 2.826 58.657 55.803 0.047 0.000 0.894 125 Q CB -0.334 28.431 28.738 0.044 0.000 0.965 125 Q HN -0.310 7.905 8.270 0.076 0.100 0.475 126 V N -3.182 116.767 119.914 0.058 0.000 2.825 126 V HA 0.030 4.173 4.120 0.038 0.000 0.246 126 V C 0.959 177.075 176.094 0.037 0.000 1.068 126 V CA 1.848 64.176 62.300 0.047 0.000 1.088 126 V CB 0.461 32.315 31.823 0.053 0.000 0.733 126 V HN -0.832 7.251 8.190 0.077 0.154 0.468 127 T N 1.149 115.732 114.554 0.049 0.000 3.081 127 T HA 0.044 4.409 4.350 0.024 0.000 0.255 127 T C 0.764 175.481 174.700 0.029 0.000 1.113 127 T CA 2.589 64.713 62.100 0.039 0.000 1.082 127 T CB -0.028 68.879 68.868 0.065 0.000 0.939 127 T HN 0.094 8.178 8.240 0.068 0.198 0.506 128 S N 1.224 116.940 115.700 0.028 0.000 2.548 128 S HA 0.089 4.568 4.470 0.015 0.000 0.215 128 S C 0.120 174.723 174.600 0.004 0.000 0.976 128 S CA 1.920 60.130 58.200 0.016 0.000 0.908 128 S CB 0.423 63.633 63.200 0.017 0.000 0.781 128 S HN -0.405 7.882 8.310 0.029 0.040 0.519 129 E N -1.169 119.033 120.200 0.005 0.000 2.734 129 E HA 0.230 4.570 4.350 -0.016 0.000 0.211 129 E C -0.811 175.783 176.600 -0.011 0.000 0.991 129 E CA -0.254 56.142 56.400 -0.007 0.000 1.065 129 E CB 0.376 30.074 29.700 -0.003 0.000 1.047 129 E HN -0.622 7.685 8.360 0.012 0.060 0.470 130 K N -1.961 118.436 120.400 -0.006 0.000 2.637 130 K HA 0.210 4.521 4.320 -0.015 0.000 0.184 130 K C 0.161 176.759 176.600 -0.003 0.000 1.200 130 K CA 0.148 56.431 56.287 -0.006 0.000 1.122 130 K CB 1.144 33.648 32.500 0.007 0.000 0.926 130 K HN -0.533 7.717 8.250 -0.001 0.000 0.535 131 V N -0.526 119.385 119.914 -0.006 0.000 2.255 131 V HA -0.299 3.825 4.120 0.006 0.000 0.243 131 V C 1.284 177.380 176.094 0.003 0.000 1.038 131 V CA 3.223 65.524 62.300 0.001 0.000 1.008 131 V CB 0.140 31.965 31.823 0.003 0.000 0.645 131 V HN -0.218 7.966 8.190 -0.010 0.000 0.449 132 G N -3.631 105.160 108.800 -0.015 0.000 3.088 132 G HA2 -0.150 3.788 3.960 -0.036 0.000 0.212 132 G HA3 -0.150 3.826 3.960 0.027 0.000 0.212 132 G C -0.428 174.454 174.900 -0.030 0.000 1.173 132 G CA 0.127 45.220 45.100 -0.012 0.000 0.779 132 G HN 0.104 8.377 8.290 -0.028 0.000 0.540 133 N N 0.652 119.335 118.700 -0.027 0.000 2.083 133 N HA -0.096 4.592 4.740 -0.087 0.000 0.190 133 N C 2.024 177.572 175.510 0.064 0.000 1.047 133 N CA 2.047 55.086 53.050 -0.019 0.000 0.845 133 N CB 0.050 38.527 38.487 -0.016 0.000 1.025 133 N HN -0.270 7.895 8.380 -0.020 0.204 0.428 134 L N -3.671 117.587 121.223 0.058 0.000 2.376 134 L HA 0.126 4.599 4.340 0.079 -0.085 0.219 134 L C 1.332 178.257 176.870 0.092 0.000 1.133 134 L CA 2.582 57.464 54.840 0.070 0.000 0.816 134 L CB -0.913 41.173 42.059 0.044 0.000 0.933 134 L HN -0.575 7.677 8.230 0.036 0.000 0.449 135 A N -3.044 119.838 122.820 0.103 0.000 2.168 135 A HA -0.161 4.209 4.320 0.082 0.000 0.215 135 A C 0.655 178.358 177.584 0.198 0.000 1.152 135 A CA 1.575 53.682 52.037 0.116 0.000 0.716 135 A CB -0.868 18.188 19.000 0.094 0.000 0.794 135 A HN -0.169 7.858 8.150 0.091 0.178 0.465 136 F N -2.782 117.170 119.950 0.004 0.000 2.780 136 F HA -0.145 4.384 4.527 0.004 0.000 0.299 136 F C -0.798 175.004 175.800 0.003 0.000 1.146 136 F CA 0.308 58.310 58.000 0.004 0.000 1.428 136 F CB 1.059 40.062 39.000 0.004 0.000 1.115 136 F HN -0.839 7.455 8.300 0.297 0.184 0.583 137 L N -3.551 117.721 121.223 0.081 0.000 3.737 137 L HA -0.381 3.975 4.340 0.028 0.000 0.418 137 L C -0.101 176.763 176.870 -0.010 0.000 1.216 137 L CA 0.547 55.392 54.840 0.008 0.000 0.915 137 L CB -1.821 40.215 42.059 -0.039 0.000 1.834 137 L HN -0.764 7.471 8.230 0.121 0.068 0.943 138 D N -2.352 118.082 120.400 0.058 0.000 2.371 138 D HA -0.191 4.461 4.640 0.019 0.000 0.234 138 D C 1.282 177.608 176.300 0.043 0.000 1.049 138 D CA 0.415 54.458 54.000 0.072 0.000 0.907 138 D CB 0.039 40.953 40.800 0.190 0.000 0.891 138 D HN 0.213 8.626 8.370 0.123 0.030 0.531 139 V N -2.203 117.726 119.914 0.026 0.000 2.352 139 V HA -0.439 3.695 4.120 0.023 0.000 0.263 139 V C 0.212 176.315 176.094 0.015 0.000 1.103 139 V CA 2.808 65.119 62.300 0.018 0.000 1.099 139 V CB 0.177 32.004 31.823 0.007 0.000 0.685 139 V HN 0.234 8.310 8.190 0.021 0.127 0.455 140 T N 0.325 114.886 114.554 0.012 0.000 2.800 140 T HA -0.195 4.160 4.350 0.008 0.000 0.266 140 T C 0.362 175.074 174.700 0.020 0.000 0.939 140 T CA 1.921 64.028 62.100 0.011 0.000 1.199 140 T CB -1.374 67.498 68.868 0.006 0.000 0.899 140 T HN -0.299 7.909 8.240 0.007 0.036 0.555 141 G N 7.184 115.995 108.800 0.017 0.000 2.176 141 G HA2 -0.360 3.613 3.960 0.022 0.000 0.253 141 G HA3 -0.360 3.609 3.960 0.015 0.000 0.253 141 G C -0.490 174.423 174.900 0.022 0.000 0.979 141 G CA 0.095 45.207 45.100 0.019 0.000 0.641 141 G HN 0.117 8.415 8.290 0.013 0.000 0.530 142 R N -0.276 120.240 120.500 0.026 0.000 2.334 142 R HA 0.075 4.432 4.340 0.028 0.000 0.216 142 R C 0.393 176.705 176.300 0.019 0.000 0.905 142 R CA -0.435 55.683 56.100 0.029 0.000 1.064 142 R CB 0.393 30.719 30.300 0.044 0.000 1.046 142 R HN -0.183 7.903 8.270 0.025 0.199 0.508 143 I N -1.755 118.823 120.570 0.013 0.000 2.681 143 I HA -0.162 4.012 4.170 0.006 0.000 0.247 143 I C 1.276 177.392 176.117 -0.001 0.000 1.091 143 I CA 2.618 63.921 61.300 0.005 0.000 1.442 143 I CB 0.011 38.013 38.000 0.003 0.000 1.219 143 I HN -0.553 7.586 8.210 0.013 0.079 0.451 144 A N -0.553 122.267 122.820 -0.001 0.000 2.070 144 A HA -0.329 3.985 4.320 -0.011 0.000 0.220 144 A C 1.487 179.069 177.584 -0.004 0.000 1.159 144 A CA 2.845 54.880 52.037 -0.004 0.000 0.656 144 A CB -1.287 17.713 19.000 0.000 0.000 0.800 144 A HN 0.178 8.329 8.150 0.003 0.000 0.453 145 Q N -2.323 117.478 119.800 0.001 0.000 2.096 145 Q HA -0.300 4.042 4.340 0.003 0.000 0.204 145 Q C 1.936 177.933 176.000 -0.005 0.000 0.982 145 Q CA 3.243 59.048 55.803 0.002 0.000 0.850 145 Q CB -0.471 28.273 28.738 0.010 0.000 0.901 145 Q HN 0.192 8.498 8.270 0.005 -0.033 0.422 146 T N 0.771 115.320 114.554 -0.008 0.000 3.067 146 T HA -0.128 4.210 4.350 -0.019 0.000 0.261 146 T C 1.496 176.175 174.700 -0.035 0.000 1.110 146 T CA 3.064 65.152 62.100 -0.020 0.000 1.113 146 T CB -0.204 68.654 68.868 -0.016 0.000 0.917 146 T HN -0.389 7.749 8.240 -0.005 0.099 0.499 147 L N 0.077 121.282 121.223 -0.029 0.000 2.179 147 L HA -0.160 4.149 4.340 -0.050 0.000 0.208 147 L C 0.827 177.675 176.870 -0.037 0.000 1.096 147 L CA 2.424 57.241 54.840 -0.039 0.000 0.779 147 L CB -0.200 41.838 42.059 -0.034 0.000 0.922 147 L HN -0.344 7.644 8.230 -0.020 0.230 0.443 148 L N -6.736 114.472 121.223 -0.025 0.000 2.341 148 L HA -0.151 4.176 4.340 -0.021 0.000 0.214 148 L C 2.005 178.860 176.870 -0.024 0.000 1.115 148 L CA 1.381 56.209 54.840 -0.020 0.000 0.820 148 L CB -0.260 41.793 42.059 -0.009 0.000 0.944 148 L HN -0.101 8.102 8.230 -0.020 0.015 0.452 149 N N 0.967 119.650 118.700 -0.028 0.000 2.244 149 N HA -0.196 4.529 4.740 -0.024 0.000 0.183 149 N C 2.269 177.750 175.510 -0.048 0.000 1.016 149 N CA 2.841 55.871 53.050 -0.033 0.000 0.866 149 N CB -0.138 38.330 38.487 -0.032 0.000 0.980 149 N HN -0.547 7.745 8.380 -0.027 0.072 0.430 150 L N -2.216 118.972 121.223 -0.059 0.000 2.376 150 L HA -0.136 4.151 4.340 -0.088 0.000 0.219 150 L C 1.182 178.019 176.870 -0.055 0.000 1.133 150 L CA 2.234 57.029 54.840 -0.074 0.000 0.816 150 L CB -0.391 41.616 42.059 -0.086 0.000 0.933 150 L HN -0.280 7.783 8.230 -0.054 0.135 0.449 151 A N -3.086 119.711 122.820 -0.040 0.000 2.169 151 A HA -0.042 4.258 4.320 -0.032 0.000 0.212 151 A C 0.371 177.941 177.584 -0.024 0.000 1.153 151 A CA 1.332 53.352 52.037 -0.029 0.000 0.756 151 A CB -0.035 18.953 19.000 -0.019 0.000 0.813 151 A HN -0.328 7.644 8.150 -0.036 0.156 0.471 152 K N -2.857 117.527 120.400 -0.026 0.000 2.358 152 K HA 0.068 4.378 4.320 -0.015 0.000 0.197 152 K C -0.018 176.567 176.600 -0.026 0.000 1.025 152 K CA -0.220 56.054 56.287 -0.021 0.000 1.104 152 K CB -0.041 32.449 32.500 -0.017 0.000 0.855 152 K HN -0.576 7.471 8.250 -0.032 0.183 0.531 153 Q N -0.977 118.801 119.800 -0.037 0.000 2.240 153 Q HA 0.425 4.745 4.340 -0.032 0.000 0.260 153 Q C -1.246 174.731 176.000 -0.038 0.000 1.018 153 Q CA -3.219 52.559 55.803 -0.042 0.000 0.898 153 Q CB -0.689 28.010 28.738 -0.066 0.000 1.301 153 Q HN -0.709 7.378 8.270 -0.044 0.157 0.469 154 P HA -0.167 4.240 4.420 -0.022 0.000 0.226 154 P C -0.674 176.605 177.300 -0.036 0.000 1.146 154 P CA 1.589 64.672 63.100 -0.029 0.000 0.773 154 P CB -0.087 31.599 31.700 -0.024 0.000 0.772 155 D N -2.414 117.956 120.400 -0.051 0.000 2.289 155 D HA -0.050 4.559 4.640 -0.051 0.000 0.207 155 D C -0.324 175.947 176.300 -0.049 0.000 0.966 155 D CA 0.964 54.929 54.000 -0.058 0.000 0.868 155 D CB 0.035 40.785 40.800 -0.084 0.000 0.943 155 D HN 0.016 8.262 8.370 -0.058 0.089 0.514 156 A N 0.153 122.947 122.820 -0.042 0.000 2.526 156 A HA -0.097 4.401 4.320 -0.043 -0.203 0.267 156 A C -0.585 176.984 177.584 -0.025 0.000 1.095 156 A CA 0.552 52.568 52.037 -0.035 0.000 0.775 156 A CB -0.218 18.767 19.000 -0.025 0.000 1.036 156 A HN -0.664 7.463 8.150 -0.039 0.000 0.510 157 M N 7.954 127.537 119.600 -0.027 0.000 2.069 157 M HA 0.272 4.745 4.480 -0.013 0.000 0.349 157 M C -0.522 175.784 176.300 0.009 0.000 1.194 157 M CA -1.048 54.242 55.300 -0.016 0.000 1.081 157 M CB 1.787 34.370 32.600 -0.029 0.000 1.500 157 M HN 0.947 9.087 8.290 -0.039 0.127 0.438 158 T N 5.859 120.426 114.554 0.021 0.000 2.932 158 T HA -0.079 4.304 4.350 0.056 0.000 0.312 158 T C -0.822 173.935 174.700 0.095 0.000 1.071 158 T CA 0.936 63.064 62.100 0.047 0.000 1.128 158 T CB 0.306 69.189 68.868 0.025 0.000 0.984 158 T HN 0.238 8.484 8.240 0.010 0.000 0.549 159 H N 3.824 122.880 119.070 -0.023 0.000 3.012 159 H HA 0.331 4.868 4.556 -0.032 0.000 0.367 159 H C -1.785 173.538 175.328 -0.008 0.000 1.211 159 H CA -1.794 54.237 56.048 -0.029 0.000 1.139 159 H CB 2.344 32.073 29.762 -0.055 0.000 1.838 159 H HN -0.056 8.305 8.280 0.135 0.000 0.550 160 P HA 0.005 4.300 4.420 -0.209 0.000 0.271 160 P C -1.345 175.694 177.300 -0.436 0.000 1.601 160 P CA 1.246 64.107 63.100 -0.398 0.000 0.856 160 P CB -1.300 30.228 31.700 -0.287 0.000 1.820 161 D N -3.050 117.159 120.400 -0.319 0.000 2.284 161 D HA -0.040 4.613 4.640 0.021 0.000 0.708 161 D C -1.724 174.736 176.300 0.267 0.000 0.639 161 D CA 0.599 54.604 54.000 0.009 0.000 1.234 161 D CB 1.235 42.090 40.800 0.091 0.000 1.368 161 D HN 0.483 8.608 8.370 -0.236 0.103 0.350 162 G N -2.686 106.314 108.800 0.334 0.000 2.356 162 G HA2 0.398 4.489 3.960 0.218 0.000 0.294 162 G HA3 0.398 4.466 3.960 0.180 0.000 0.294 162 G C -2.980 172.036 174.900 0.193 0.000 1.423 162 G CA 0.532 45.782 45.100 0.250 0.000 0.806 162 G HN -0.689 7.810 8.290 0.348 0.000 0.527 163 M N -1.969 117.674 119.600 0.071 0.000 2.151 163 M HA 0.763 5.508 4.480 0.046 -0.238 0.290 163 M C -1.318 174.965 176.300 -0.029 0.000 0.965 163 M CA -1.021 54.296 55.300 0.028 0.000 0.930 163 M CB 2.816 35.430 32.600 0.023 0.000 1.560 163 M HN -0.310 8.005 8.290 0.043 0.000 0.438 164 Q N 2.295 122.059 119.800 -0.059 0.000 2.293 164 Q HA 0.973 5.457 4.340 -0.097 -0.202 0.216 164 Q C -1.533 174.422 176.000 -0.075 0.000 1.003 164 Q CA -2.431 53.316 55.803 -0.092 0.000 0.995 164 Q CB 4.074 32.728 28.738 -0.140 0.000 1.172 164 Q HN 0.269 8.509 8.270 -0.049 0.000 0.518 165 I N -9.380 111.141 120.570 -0.082 0.000 2.724 165 I HA 0.204 4.330 4.170 -0.074 0.000 0.284 165 I C -1.772 174.298 176.117 -0.078 0.000 1.388 165 I CA -0.094 61.159 61.300 -0.078 0.000 1.081 165 I CB 2.689 40.641 38.000 -0.079 0.000 1.368 165 I HN -0.093 8.062 8.210 -0.091 0.000 0.429 166 K N 7.532 127.888 120.400 -0.073 0.000 2.312 166 K HA 0.232 4.706 4.320 -0.063 -0.191 0.287 166 K C -0.912 175.650 176.600 -0.064 0.000 1.062 166 K CA -0.013 56.236 56.287 -0.064 0.000 0.934 166 K CB 0.622 33.090 32.500 -0.054 0.000 1.027 166 K HN 0.117 8.325 8.250 -0.070 0.000 0.478 167 I N 5.720 126.255 120.570 -0.058 0.000 2.468 167 I HA 0.189 4.325 4.170 -0.057 0.000 0.284 167 I C -0.880 175.215 176.117 -0.037 0.000 1.038 167 I CA -1.631 59.637 61.300 -0.054 0.000 1.083 167 I CB 1.209 39.172 38.000 -0.062 0.000 1.223 167 I HN -0.245 7.931 8.210 -0.057 0.000 0.443 168 T N 4.174 118.711 114.554 -0.029 0.000 2.903 168 T HA -0.080 4.257 4.350 -0.023 0.000 0.314 168 T C 0.998 175.689 174.700 -0.016 0.000 1.078 168 T CA -0.708 61.380 62.100 -0.021 0.000 1.114 168 T CB 1.032 69.890 68.868 -0.016 0.000 0.987 168 T HN -0.032 8.190 8.240 -0.030 0.000 0.548 169 R N 1.036 121.528 120.500 -0.013 0.000 2.285 169 R HA -0.311 4.023 4.340 -0.010 0.000 0.213 169 R C 2.025 178.323 176.300 -0.003 0.000 1.068 169 R CA 2.435 58.530 56.100 -0.009 0.000 1.004 169 R CB -1.070 29.225 30.300 -0.009 0.000 0.873 169 R HN 0.697 8.959 8.270 -0.014 0.000 0.467 170 Q N -0.994 118.804 119.800 -0.003 0.000 2.170 170 Q HA -0.287 4.053 4.340 -0.000 0.000 0.203 170 Q C 2.456 178.461 176.000 0.009 0.000 0.976 170 Q CA 3.715 59.518 55.803 -0.000 0.000 0.858 170 Q CB -1.281 27.455 28.738 -0.004 0.000 0.907 170 Q HN 0.376 8.646 8.270 -0.006 -0.004 0.433 171 E N -0.498 119.712 120.200 0.016 0.000 2.107 171 E HA -0.239 4.147 4.350 0.060 0.000 0.191 171 E C 2.234 178.858 176.600 0.039 0.000 0.982 171 E CA 2.919 59.347 56.400 0.047 0.000 0.809 171 E CB -0.089 29.639 29.700 0.047 0.000 0.756 171 E HN -0.083 8.158 8.360 0.007 0.123 0.459 172 I N -1.461 119.120 120.570 0.018 0.000 2.361 172 I HA -0.334 3.848 4.170 0.019 0.000 0.251 172 I C 2.437 178.563 176.117 0.016 0.000 1.133 172 I CA 1.025 62.333 61.300 0.014 0.000 1.413 172 I CB -2.082 35.920 38.000 0.003 0.000 1.073 172 I HN -0.806 7.274 8.210 0.009 0.136 0.424 173 G N -0.417 108.390 108.800 0.012 0.000 2.476 173 G HA2 -0.397 3.567 3.960 0.007 0.000 0.218 173 G HA3 -0.397 3.892 3.960 0.009 -0.324 0.218 173 G C 1.523 176.431 174.900 0.014 0.000 1.164 173 G CA 2.304 47.410 45.100 0.010 0.000 0.768 173 G HN 0.163 8.343 8.290 0.009 0.116 0.560 174 Q N 1.302 121.111 119.800 0.015 0.000 1.990 174 Q HA -0.277 4.066 4.340 0.005 0.000 0.200 174 Q C 2.755 178.770 176.000 0.024 0.000 0.980 174 Q CA 2.221 58.031 55.803 0.012 0.000 0.832 174 Q CB -0.436 28.302 28.738 0.001 0.000 0.897 174 Q HN -0.682 7.593 8.270 0.015 0.004 0.427 175 I N -1.939 118.656 120.570 0.041 0.000 2.361 175 I HA -0.424 3.777 4.170 0.052 0.000 0.251 175 I C 1.631 177.772 176.117 0.039 0.000 1.133 175 I CA 3.180 64.509 61.300 0.049 0.000 1.413 175 I CB -0.073 37.963 38.000 0.060 0.000 1.073 175 I HN -0.077 8.161 8.210 0.046 0.000 0.424 176 V N -5.061 114.873 119.914 0.033 0.000 2.949 176 V HA -0.123 4.021 4.120 0.041 0.000 0.245 176 V C 0.537 176.654 176.094 0.039 0.000 1.086 176 V CA 0.786 63.107 62.300 0.035 0.000 1.097 176 V CB 1.068 32.906 31.823 0.025 0.000 0.762 176 V HN -0.544 7.637 8.190 0.030 0.027 0.470 177 G N -0.992 107.826 108.800 0.031 0.000 2.231 177 G HA2 -0.284 3.947 3.960 0.040 0.000 0.206 177 G HA3 -0.284 3.686 3.960 0.028 0.007 0.206 177 G C -0.247 174.665 174.900 0.020 0.000 0.996 177 G CA -0.249 44.870 45.100 0.030 0.000 0.645 177 G HN -0.215 7.993 8.290 0.026 0.098 0.498 178 C N 2.077 121.387 119.300 0.016 0.000 2.529 178 C HA 0.461 4.926 4.460 0.008 0.000 0.329 178 C C -0.124 174.870 174.990 0.007 0.000 1.194 178 C CA -2.811 56.213 59.018 0.009 0.000 1.779 178 C CB 2.613 30.357 27.740 0.006 0.000 2.322 178 C HN -0.311 7.872 8.230 0.018 0.058 0.500 179 S N 3.552 119.255 115.700 0.005 0.000 2.598 179 S HA -0.030 4.443 4.470 0.004 0.000 0.256 179 S C 0.345 174.946 174.600 0.002 0.000 1.350 179 S CA 0.583 58.785 58.200 0.003 0.000 0.984 179 S CB 0.512 63.713 63.200 0.002 0.000 0.930 179 S HN 0.514 8.826 8.310 0.004 0.000 0.577 180 R N -3.181 117.319 120.500 0.000 0.000 2.416 180 R HA -0.256 4.083 4.340 -0.002 0.000 0.205 180 R C 0.205 176.504 176.300 -0.002 0.000 1.150 180 R CA 1.480 57.579 56.100 -0.002 0.000 1.139 180 R CB -1.801 28.497 30.300 -0.003 0.000 0.861 180 R HN 0.611 8.882 8.270 0.001 0.000 0.480 181 E N -1.747 118.452 120.200 -0.002 0.000 2.134 181 E HA 0.022 4.371 4.350 -0.003 0.000 0.194 181 E C 0.611 177.209 176.600 -0.003 0.000 0.937 181 E CA 1.942 58.340 56.400 -0.002 0.000 0.874 181 E CB -0.127 29.572 29.700 -0.002 0.000 0.853 181 E HN 0.042 8.195 8.360 -0.000 0.207 0.471 182 T N 1.010 115.562 114.554 -0.002 0.000 2.701 182 T HA -0.200 4.148 4.350 -0.004 0.000 0.263 182 T C 2.295 176.993 174.700 -0.002 0.000 1.040 182 T CA 3.121 65.219 62.100 -0.003 0.000 1.147 182 T CB -0.191 68.675 68.868 -0.003 0.000 0.865 182 T HN -0.104 8.135 8.240 -0.002 0.000 0.426 183 V N 1.896 121.809 119.914 -0.001 0.000 2.759 183 V HA -0.238 3.881 4.120 -0.000 0.000 0.256 183 V C 1.107 177.199 176.094 -0.003 0.000 1.080 183 V CA 2.217 64.516 62.300 -0.001 0.000 1.101 183 V CB -1.167 30.656 31.823 0.001 0.000 0.698 183 V HN -0.514 7.676 8.190 0.000 0.000 0.477 184 G N -2.087 106.711 108.800 -0.004 0.000 2.479 184 G HA2 -0.320 3.735 3.960 -0.005 0.000 0.220 184 G HA3 -0.320 3.594 3.960 -0.006 0.041 0.220 184 G C 0.340 175.236 174.900 -0.005 0.000 1.115 184 G CA 1.637 46.734 45.100 -0.005 0.000 0.757 184 G HN 0.123 8.409 8.290 -0.003 0.002 0.560 185 R N 0.049 120.546 120.500 -0.004 0.000 2.062 185 R HA -0.291 4.047 4.340 -0.004 0.000 0.231 185 R C 2.189 178.487 176.300 -0.004 0.000 1.136 185 R CA 2.972 59.069 56.100 -0.004 0.000 0.948 185 R CB -0.092 30.206 30.300 -0.003 0.000 0.845 185 R HN -0.161 7.918 8.270 -0.004 0.189 0.430 186 I N -0.466 120.102 120.570 -0.004 0.000 2.252 186 I HA -0.356 3.813 4.170 -0.002 0.000 0.245 186 I C 1.869 177.982 176.117 -0.007 0.000 1.102 186 I CA 3.646 64.944 61.300 -0.003 0.000 1.385 186 I CB -0.152 37.846 38.000 -0.002 0.000 1.064 186 I HN -0.895 7.179 8.210 -0.003 0.134 0.414 187 L N -3.766 117.452 121.223 -0.009 0.000 2.376 187 L HA -0.272 4.058 4.340 -0.016 0.000 0.219 187 L C 1.761 178.622 176.870 -0.015 0.000 1.133 187 L CA 2.538 57.370 54.840 -0.014 0.000 0.816 187 L CB -1.195 40.855 42.059 -0.014 0.000 0.933 187 L HN 0.396 8.621 8.230 -0.008 0.000 0.449 188 K N -1.275 119.119 120.400 -0.011 0.000 2.167 188 K HA -0.164 4.148 4.320 -0.014 0.000 0.203 188 K C 1.523 178.118 176.600 -0.009 0.000 1.052 188 K CA 2.199 58.480 56.287 -0.011 0.000 0.956 188 K CB 0.334 32.829 32.500 -0.008 0.000 0.735 188 K HN -0.421 7.596 8.250 -0.009 0.228 0.451 189 M N -3.424 116.172 119.600 -0.006 0.000 2.349 189 M HA -0.041 4.616 4.480 -0.000 -0.177 0.266 189 M C 1.780 178.080 176.300 0.001 0.000 1.076 189 M CA 2.880 58.179 55.300 -0.001 0.000 1.126 189 M CB 0.029 32.631 32.600 0.003 0.000 1.392 189 M HN -0.801 7.332 8.290 -0.006 0.153 0.440 190 L N 0.017 121.236 121.223 -0.007 0.000 2.013 190 L HA -0.439 3.898 4.340 -0.005 0.000 0.212 190 L C 2.249 179.109 176.870 -0.017 0.000 1.073 190 L CA 3.574 58.406 54.840 -0.014 0.000 0.753 190 L CB -1.116 40.927 42.059 -0.027 0.000 0.890 190 L HN -0.115 7.994 8.230 -0.009 0.115 0.432 191 E N -2.527 117.659 120.200 -0.024 0.000 2.338 191 E HA -0.302 4.020 4.350 -0.046 0.000 0.197 191 E C 0.457 177.050 176.600 -0.012 0.000 1.007 191 E CA 1.984 58.365 56.400 -0.032 0.000 0.849 191 E CB -0.513 29.162 29.700 -0.041 0.000 0.774 191 E HN -0.045 8.300 8.360 -0.024 0.000 0.506 192 D N -4.527 115.874 120.400 0.001 0.000 2.349 192 D HA 0.011 4.655 4.640 0.007 0.000 0.215 192 D C -1.108 175.212 176.300 0.034 0.000 1.016 192 D CA 0.594 54.601 54.000 0.011 0.000 0.870 192 D CB -0.330 40.475 40.800 0.007 0.000 0.917 192 D HN -0.847 7.387 8.370 -0.002 0.134 0.524 193 Q N -4.812 115.017 119.800 0.049 0.000 2.494 193 Q HA -0.359 4.387 4.340 0.104 -0.344 0.266 193 Q C -0.052 175.993 176.000 0.074 0.000 1.053 193 Q CA 1.022 56.884 55.803 0.099 0.000 1.029 193 Q CB -2.545 26.293 28.738 0.166 0.000 1.423 193 Q HN -0.251 7.806 8.270 0.029 0.230 0.516 194 N N -3.147 115.579 118.700 0.043 0.000 2.412 194 N HA -0.136 4.624 4.740 0.033 0.000 0.184 194 N C -1.179 174.349 175.510 0.031 0.000 1.101 194 N CA 1.743 54.812 53.050 0.031 0.000 0.881 194 N CB 1.017 39.515 38.487 0.018 0.000 0.969 194 N HN -0.100 8.263 8.380 0.032 0.036 0.459 195 L N -5.689 115.556 121.223 0.036 0.000 3.337 195 L HA 0.071 4.429 4.340 0.031 0.000 0.313 195 L C -1.533 175.359 176.870 0.036 0.000 1.071 195 L CA 0.788 55.645 54.840 0.030 0.000 1.192 195 L CB 2.195 44.263 42.059 0.015 0.000 1.895 195 L HN -0.657 7.524 8.230 0.040 0.073 0.596 196 I N -6.011 114.582 120.570 0.038 0.000 3.519 196 I HA 0.140 4.335 4.170 0.041 0.000 0.314 196 I C -2.096 174.024 176.117 0.004 0.000 1.273 196 I CA -1.286 60.020 61.300 0.010 0.000 1.108 196 I CB 3.230 41.206 38.000 -0.040 0.000 1.212 196 I HN -0.895 7.340 8.210 0.042 0.000 0.420 197 S N -0.246 115.371 115.700 -0.138 0.000 2.461 197 S HA 0.334 5.008 4.470 -0.055 -0.238 0.245 197 S C -1.816 172.668 174.600 -0.193 0.000 1.039 197 S CA -0.759 57.332 58.200 -0.182 0.000 1.077 197 S CB 0.727 63.663 63.200 -0.439 0.000 1.171 197 S HN 0.059 8.280 8.310 -0.147 0.000 0.433 198 A N 7.939 130.695 122.820 -0.107 0.000 2.260 198 A HA 0.452 4.842 4.320 -0.094 -0.127 0.312 198 A C -0.788 176.752 177.584 -0.072 0.000 1.321 198 A CA -1.172 50.814 52.037 -0.084 0.000 0.928 198 A CB 0.695 19.658 19.000 -0.061 0.000 1.158 198 A HN 0.077 8.091 8.150 -0.078 0.089 0.542 199 H N 8.037 127.026 119.070 -0.134 0.000 3.045 199 H HA -0.077 4.433 4.556 -0.078 0.000 0.254 199 H C 0.071 175.347 175.328 -0.085 0.000 1.747 199 H CA 0.657 56.638 56.048 -0.111 0.000 1.444 199 H CB -0.627 29.036 29.762 -0.165 0.000 1.778 199 H HN 0.500 8.780 8.280 0.000 0.000 0.544 200 G N 6.276 115.060 108.800 -0.027 0.000 2.650 200 G HA2 -0.396 3.578 3.960 0.024 0.000 0.264 200 G HA3 -0.396 3.546 3.960 -0.029 0.000 0.264 200 G C -0.362 174.528 174.900 -0.017 0.000 1.263 200 G CA 0.972 46.067 45.100 -0.009 0.000 0.960 200 G HN 0.020 8.219 8.290 -0.096 0.034 0.548 201 K N 3.010 123.403 120.400 -0.012 0.000 2.353 201 K HA 0.133 4.437 4.320 -0.027 0.000 0.195 201 K C -0.349 176.230 176.600 -0.034 0.000 1.031 201 K CA -0.190 56.083 56.287 -0.024 0.000 1.079 201 K CB 0.366 32.853 32.500 -0.022 0.000 0.857 201 K HN 0.246 8.494 8.250 -0.003 0.000 0.535 202 T N 2.646 117.180 114.554 -0.032 0.000 2.794 202 T HA 0.008 4.397 4.350 -0.062 -0.076 0.296 202 T C -1.483 173.177 174.700 -0.065 0.000 0.949 202 T CA 0.441 62.508 62.100 -0.055 0.000 1.101 202 T CB 0.208 69.034 68.868 -0.070 0.000 0.905 202 T HN -0.660 7.521 8.240 -0.015 0.049 0.516 203 I N 6.510 127.030 120.570 -0.083 0.000 2.362 203 I HA -0.002 4.107 4.170 -0.101 0.000 0.289 203 I C -2.008 174.030 176.117 -0.131 0.000 0.994 203 I CA -0.609 60.632 61.300 -0.099 0.000 1.158 203 I CB 1.916 39.869 38.000 -0.079 0.000 1.315 203 I HN 0.073 8.120 8.210 -0.082 0.114 0.451 204 V N 9.821 129.618 119.914 -0.194 0.000 2.313 204 V HA 0.229 4.250 4.120 -0.166 0.000 0.278 204 V C -1.058 174.850 176.094 -0.310 0.000 1.017 204 V CA -2.548 59.605 62.300 -0.245 0.000 0.823 204 V CB 2.334 33.969 31.823 -0.313 0.000 1.010 204 V HN 0.930 8.881 8.190 -0.211 0.112 0.443 205 V N 7.716 127.535 119.914 -0.157 0.000 2.390 205 V HA 0.074 4.258 4.120 -0.080 -0.113 0.260 205 V C 0.171 176.245 176.094 -0.034 0.000 1.043 205 V CA -0.917 61.336 62.300 -0.078 0.000 1.047 205 V CB -1.716 30.090 31.823 -0.029 0.000 1.066 205 V HN 0.006 8.125 8.190 -0.118 0.000 0.481 206 Y N 8.105 128.424 120.300 0.032 0.000 2.030 206 Y HA -0.372 4.216 4.550 0.063 0.000 0.274 206 Y C 1.330 177.249 175.900 0.031 0.000 1.153 206 Y CA 3.310 61.435 58.100 0.043 0.000 1.115 206 Y CB 0.635 39.118 38.460 0.038 0.000 0.969 206 Y HN -0.298 7.860 8.280 -0.179 0.014 0.488 207 G N -5.551 103.378 108.800 0.215 0.000 4.227 207 G HA2 -0.082 3.942 3.960 0.107 0.000 0.200 207 G HA3 -0.082 3.930 3.960 0.088 0.000 0.200 207 G C -0.117 174.833 174.900 0.084 0.000 0.920 207 G CA 0.418 45.587 45.100 0.116 0.000 0.953 207 G HN -0.585 7.852 8.290 0.245 0.000 0.323 208 T N 0.836 115.443 114.554 0.088 0.000 2.915 208 T HA -0.055 4.320 4.350 0.042 0.000 0.269 208 T C 0.830 175.566 174.700 0.060 0.000 1.071 208 T CA 0.994 63.129 62.100 0.059 0.000 1.132 208 T CB 0.329 69.224 68.868 0.045 0.000 0.878 208 T HN -0.314 7.992 8.240 0.110 0.000 0.479 209 R N 0.000 120.550 120.500 0.084 0.000 2.786 209 R HA 0.000 4.367 4.340 0.045 0.000 0.208 209 R CA 0.000 56.139 56.100 0.065 0.000 0.921 209 R CB 0.000 30.339 30.300 0.066 0.000 0.687 209 R HN 0.000 8.302 8.270 0.120 0.040 0.535