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 7i1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.330 4.320 0.016 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 P HA 0.132 4.570 4.420 0.030 0.000 0.269 2 P C -1.839 175.491 177.300 0.050 0.000 1.601 2 P CA 0.029 63.147 63.100 0.031 0.000 0.831 2 P CB -1.292 30.421 31.700 0.021 0.000 1.688 3 V N -2.592 117.359 119.914 0.063 0.000 3.119 3 V HA 0.241 4.419 4.120 0.097 0.000 0.309 3 V C -0.790 175.367 176.094 0.105 0.000 1.304 3 V CA -2.927 59.429 62.300 0.093 0.000 1.057 3 V CB 2.201 34.086 31.823 0.103 0.000 1.150 3 V HN -0.259 7.812 8.190 0.056 0.152 0.474 4 R N 1.561 122.151 120.500 0.150 0.000 2.451 4 R HA 0.303 4.715 4.340 0.120 0.000 0.307 4 R C -0.994 175.391 176.300 0.141 0.000 0.965 4 R CA -0.955 55.243 56.100 0.163 0.000 0.865 4 R CB 1.257 31.693 30.300 0.227 0.000 1.174 4 R HN 0.377 8.757 8.270 0.183 0.000 0.455 5 S N 3.597 119.343 115.700 0.076 0.000 2.645 5 S HA 0.417 4.958 4.470 -0.043 -0.097 0.266 5 S C -0.328 174.262 174.600 -0.017 0.000 1.258 5 S CA -0.552 57.649 58.200 0.001 0.000 0.990 5 S CB 1.109 64.309 63.200 0.000 0.000 0.967 5 S HN 0.253 8.609 8.310 0.076 0.000 0.556 6 L N 1.366 122.518 121.223 -0.118 0.000 2.504 6 L HA 0.228 4.536 4.340 -0.053 0.000 0.265 6 L C -2.147 174.597 176.870 -0.209 0.000 0.975 6 L CA -0.437 54.307 54.840 -0.160 0.000 0.864 6 L CB 3.586 45.465 42.059 -0.299 0.000 1.212 6 L HN 0.687 8.751 8.230 -0.153 0.074 0.416 7 N N 5.568 124.185 118.700 -0.138 0.000 2.475 7 N HA 0.215 5.036 4.740 -0.120 -0.152 0.267 7 N C -0.851 174.553 175.510 -0.176 0.000 1.169 7 N CA 1.197 54.174 53.050 -0.123 0.000 0.947 7 N CB 0.685 39.136 38.487 -0.060 0.000 1.061 7 N HN 0.352 8.687 8.380 -0.074 0.000 0.466 8 C N 0.715 119.931 119.300 -0.140 0.000 3.283 8 C HA 0.810 5.328 4.460 -0.091 -0.113 0.359 8 C C -1.193 173.812 174.990 0.026 0.000 1.160 8 C CA -2.185 56.758 59.018 -0.125 0.000 1.232 8 C CB 2.822 30.371 27.740 -0.317 0.000 1.571 8 C HN 0.656 8.828 8.230 -0.096 0.000 0.522 9 T N -0.475 114.117 114.554 0.063 0.000 2.884 9 T HA 0.256 4.792 4.350 0.310 0.000 0.277 9 T C -1.138 173.651 174.700 0.150 0.000 0.976 9 T CA -1.806 60.397 62.100 0.172 0.000 0.956 9 T CB 1.502 70.431 68.868 0.100 0.000 1.113 9 T HN 0.229 8.492 8.240 0.038 0.000 0.554 10 L N -0.854 120.483 121.223 0.190 0.000 2.436 10 L HA 0.504 5.019 4.340 0.061 -0.139 0.268 10 L C -1.558 175.410 176.870 0.163 0.000 0.974 10 L CA -0.734 54.142 54.840 0.060 0.000 0.826 10 L CB 3.517 45.401 42.059 -0.291 0.000 1.291 10 L HN 0.396 8.813 8.230 0.311 0.000 0.406 11 R N 1.142 121.772 120.500 0.218 0.000 2.686 11 R HA 0.850 5.472 4.340 0.176 -0.176 0.283 11 R C -1.114 175.319 176.300 0.222 0.000 0.978 11 R CA -1.942 54.275 56.100 0.194 0.000 0.897 11 R CB 4.598 34.967 30.300 0.116 0.000 1.192 11 R HN 0.697 8.998 8.270 0.228 0.105 0.457 12 D N 1.968 122.398 120.400 0.051 0.000 2.398 12 D HA 0.132 4.368 4.640 -0.674 0.000 0.247 12 D C 1.206 177.395 176.300 -0.185 0.000 1.227 12 D CA -0.695 53.128 54.000 -0.295 0.000 0.980 12 D CB 1.135 41.722 40.800 -0.356 0.000 1.106 12 D HN 0.403 8.804 8.370 0.051 0.000 0.493 13 S N -2.236 113.311 115.700 -0.256 0.000 2.555 13 S HA -0.265 4.157 4.470 -0.081 0.000 0.230 13 S C 1.328 175.877 174.600 -0.085 0.000 0.978 13 S CA 2.657 60.778 58.200 -0.132 0.000 0.934 13 S CB -0.118 62.996 63.200 -0.142 0.000 0.766 13 S HN 0.267 8.330 8.310 -0.412 0.000 0.533 14 Q N -0.016 119.727 119.800 -0.096 0.000 2.282 14 Q HA -0.040 4.290 4.340 -0.017 0.000 0.206 14 Q C -0.498 175.501 176.000 -0.001 0.000 0.878 14 Q CA -0.367 55.414 55.803 -0.037 0.000 0.944 14 Q CB 0.066 28.780 28.738 -0.041 0.000 1.100 14 Q HN -0.301 8.165 8.270 -0.147 -0.284 0.509 15 Q N -3.977 115.812 119.800 -0.018 0.000 2.387 15 Q HA -0.430 3.923 4.340 0.022 0.000 0.287 15 Q C -2.570 173.427 176.000 -0.005 0.000 1.367 15 Q CA 1.049 56.864 55.803 0.020 0.000 0.690 15 Q CB -1.570 27.206 28.738 0.064 0.000 1.090 15 Q HN -0.222 7.930 8.270 -0.043 0.093 0.376 16 K N -2.291 118.077 120.400 -0.055 0.000 2.469 16 K HA 0.456 4.723 4.320 -0.088 0.000 0.254 16 K C -1.522 175.078 176.600 -0.000 0.000 0.939 16 K CA -1.331 54.897 56.287 -0.099 0.000 0.812 16 K CB 4.194 36.547 32.500 -0.244 0.000 1.301 16 K HN 0.296 8.787 8.250 -0.042 -0.267 0.433 17 S N 0.441 116.153 115.700 0.020 0.000 2.718 17 S HA 0.722 5.403 4.470 0.101 -0.150 0.300 17 S C -1.122 173.527 174.600 0.082 0.000 1.117 17 S CA -1.203 57.039 58.200 0.070 0.000 1.002 17 S CB 2.413 65.648 63.200 0.058 0.000 1.092 17 S HN -0.061 8.248 8.310 -0.001 0.000 0.542 18 L N 0.023 121.320 121.223 0.123 0.000 2.309 18 L HA 0.646 5.215 4.340 0.106 -0.166 0.282 18 L C -1.129 175.784 176.870 0.072 0.000 1.036 18 L CA -0.866 54.052 54.840 0.130 0.000 0.806 18 L CB 1.126 43.325 42.059 0.232 0.000 1.220 18 L HN 0.040 8.360 8.230 0.149 0.000 0.429 19 V N -0.598 119.343 119.914 0.045 0.000 2.876 19 V HA 0.477 4.576 4.120 -0.036 0.000 0.312 19 V C -1.934 174.154 176.094 -0.010 0.000 1.085 19 V CA -2.712 59.586 62.300 -0.003 0.000 0.945 19 V CB 4.376 36.199 31.823 0.000 0.000 1.017 19 V HN 1.004 9.120 8.190 0.058 0.109 0.428 20 M N 3.857 123.428 119.600 -0.048 0.000 2.725 20 M HA 0.348 4.925 4.480 -0.028 -0.114 0.322 20 M C -0.608 175.669 176.300 -0.039 0.000 1.393 20 M CA -1.958 53.312 55.300 -0.050 0.000 1.452 20 M CB -2.672 29.872 32.600 -0.093 0.000 1.242 20 M HN 0.301 8.547 8.290 -0.073 0.000 0.487 21 S N 2.253 117.945 115.700 -0.015 0.000 2.515 21 S HA 0.016 4.477 4.470 -0.015 0.000 0.231 21 S C 0.061 174.649 174.600 -0.020 0.000 0.987 21 S CA 0.747 58.941 58.200 -0.010 0.000 0.936 21 S CB 0.481 63.687 63.200 0.009 0.000 0.766 21 S HN 0.200 8.510 8.310 0.000 0.000 0.528 22 G N -0.567 108.213 108.800 -0.033 0.000 2.687 22 G HA2 0.346 4.272 3.960 -0.057 0.000 0.291 22 G HA3 0.346 4.290 3.960 -0.027 0.000 0.291 22 G C -2.235 172.591 174.900 -0.124 0.000 1.420 22 G CA -0.533 44.534 45.100 -0.054 0.000 0.796 22 G HN -0.666 7.551 8.290 -0.031 0.055 0.485 23 P HA -0.120 4.055 4.420 -0.409 0.000 0.211 23 P C -0.771 176.187 177.300 -0.569 0.000 1.179 23 P CA 1.923 64.722 63.100 -0.501 0.000 0.910 23 P CB 0.385 31.639 31.700 -0.743 0.000 0.785 24 Y N -4.296 116.014 120.300 0.017 0.000 2.756 24 Y HA 0.127 4.693 4.550 0.027 0.000 0.300 24 Y C -1.543 174.376 175.900 0.032 0.000 1.113 24 Y CA -1.404 56.712 58.100 0.027 0.000 1.291 24 Y CB -0.842 37.637 38.460 0.032 0.000 1.175 24 Y HN -0.296 7.847 8.280 -0.228 0.000 0.534 25 E N -0.492 119.758 120.200 0.083 0.000 2.263 25 E HA 0.370 4.784 4.350 0.107 0.000 0.268 25 E C -2.291 174.339 176.600 0.050 0.000 0.884 25 E CA -0.895 55.554 56.400 0.080 0.000 0.766 25 E CB 3.986 33.728 29.700 0.070 0.000 1.196 25 E HN -0.740 7.430 8.360 0.001 0.190 0.416 26 L N 2.713 123.977 121.223 0.069 0.000 2.319 26 L HA 0.713 5.221 4.340 0.039 -0.144 0.267 26 L C -0.818 176.097 176.870 0.075 0.000 1.011 26 L CA -1.259 53.618 54.840 0.062 0.000 0.818 26 L CB 3.414 45.520 42.059 0.078 0.000 1.316 26 L HN 0.409 8.691 8.230 0.088 0.000 0.432 27 K N -0.968 119.472 120.400 0.067 0.000 2.468 27 K HA 0.513 5.028 4.320 0.093 -0.139 0.252 27 K C -1.957 174.687 176.600 0.072 0.000 0.932 27 K CA -1.230 55.101 56.287 0.074 0.000 0.794 27 K CB 4.622 37.156 32.500 0.055 0.000 1.241 27 K HN 0.871 9.046 8.250 0.055 0.108 0.428 28 A N 4.251 127.118 122.820 0.079 0.000 2.258 28 A HA 1.009 5.582 4.320 0.063 -0.215 0.316 28 A C -1.748 175.840 177.584 0.007 0.000 1.279 28 A CA -1.557 50.516 52.037 0.060 0.000 0.876 28 A CB 1.497 20.553 19.000 0.093 0.000 1.170 28 A HN 0.039 8.245 8.150 0.093 0.000 0.520 29 L N 0.098 121.306 121.223 -0.024 0.000 2.654 29 L HA 0.502 4.756 4.340 -0.143 0.000 0.257 29 L C -1.895 174.902 176.870 -0.122 0.000 1.093 29 L CA -1.755 53.040 54.840 -0.075 0.000 0.903 29 L CB 1.825 43.897 42.059 0.021 0.000 1.520 29 L HN -0.163 8.066 8.230 -0.003 0.000 0.402 30 H N -0.749 118.339 119.070 0.030 0.000 2.886 30 H HA 0.013 4.585 4.556 0.026 0.000 0.329 30 H C 0.167 175.509 175.328 0.024 0.000 1.044 30 H CA 1.219 57.282 56.048 0.024 0.000 1.456 30 H CB 0.269 30.042 29.762 0.018 0.000 1.464 30 H HN -0.051 8.252 8.280 0.038 0.000 0.573 31 L N 4.369 125.663 121.223 0.118 0.000 2.439 31 L HA 0.245 4.628 4.340 0.071 0.000 0.270 31 L C -1.842 175.067 176.870 0.065 0.000 0.972 31 L CA -0.068 54.816 54.840 0.074 0.000 0.836 31 L CB 1.949 44.036 42.059 0.047 0.000 1.255 31 L HN 0.152 8.452 8.230 0.116 0.000 0.404 32 Q N 4.921 124.752 119.800 0.052 0.000 2.575 32 Q HA 0.168 4.531 4.340 0.038 0.000 0.290 32 Q C -0.997 175.019 176.000 0.026 0.000 0.963 32 Q CA -0.727 55.100 55.803 0.039 0.000 0.783 32 Q CB 2.930 31.693 28.738 0.041 0.000 1.467 32 Q HN 0.138 8.437 8.270 0.048 0.000 0.402 33 G N 1.059 109.871 108.800 0.021 0.000 2.796 33 G HA2 -0.339 3.629 3.960 0.013 0.000 0.571 33 G HA3 -0.339 3.629 3.960 0.013 0.000 0.571 33 G C 0.299 175.206 174.900 0.012 0.000 1.370 33 G CA -0.368 44.741 45.100 0.015 0.000 0.856 33 G HN 0.008 8.311 8.290 0.022 0.000 0.538 34 Q N -0.168 119.637 119.800 0.008 0.000 2.458 34 Q HA -0.420 3.923 4.340 0.005 0.000 0.215 34 Q C 0.928 176.931 176.000 0.005 0.000 0.989 34 Q CA 2.406 58.213 55.803 0.005 0.000 0.895 34 Q CB -0.261 28.479 28.738 0.003 0.000 0.934 34 Q HN 0.358 8.633 8.270 0.008 0.000 0.475 35 D N -0.070 120.335 120.400 0.008 0.000 2.378 35 D HA -0.127 4.515 4.640 0.003 0.000 0.227 35 D C 1.525 177.829 176.300 0.007 0.000 1.012 35 D CA 1.283 55.288 54.000 0.007 0.000 0.905 35 D CB -0.187 40.621 40.800 0.013 0.000 0.895 35 D HN -0.267 8.018 8.370 0.010 0.091 0.532 36 M N -0.740 118.865 119.600 0.009 0.000 2.279 36 M HA -0.317 4.170 4.480 0.013 0.000 0.264 36 M C 1.127 177.425 176.300 -0.003 0.000 1.062 36 M CA 3.431 58.736 55.300 0.008 0.000 1.099 36 M CB -0.441 32.166 32.600 0.012 0.000 1.394 36 M HN 0.181 8.279 8.290 0.009 0.198 0.426 37 E N -3.260 116.935 120.200 -0.007 0.000 2.393 37 E HA -0.321 4.017 4.350 -0.020 0.000 0.201 37 E C 0.970 177.554 176.600 -0.026 0.000 1.025 37 E CA 1.654 58.044 56.400 -0.017 0.000 0.856 37 E CB -0.969 28.721 29.700 -0.015 0.000 0.771 37 E HN -0.585 7.746 8.360 -0.003 0.027 0.526 38 Q N -1.643 118.145 119.800 -0.019 0.000 2.225 38 Q HA 0.019 4.338 4.340 -0.034 0.000 0.222 38 Q C -0.685 175.295 176.000 -0.032 0.000 0.887 38 Q CA -0.672 55.116 55.803 -0.026 0.000 0.958 38 Q CB -0.145 28.585 28.738 -0.013 0.000 1.058 38 Q HN -0.667 7.401 8.270 -0.010 0.195 0.459 39 Q N -1.966 117.811 119.800 -0.038 0.000 2.256 39 Q HA 0.076 4.396 4.340 -0.033 0.000 0.257 39 Q C -0.631 175.306 176.000 -0.105 0.000 0.936 39 Q CA -0.746 55.029 55.803 -0.046 0.000 0.903 39 Q CB 1.395 30.120 28.738 -0.022 0.000 1.263 39 Q HN -0.603 7.518 8.270 -0.036 0.128 0.440 40 V N 4.330 124.150 119.914 -0.158 0.000 3.214 40 V HA 0.079 4.036 4.120 -0.271 0.000 0.306 40 V C -0.325 175.507 176.094 -0.436 0.000 1.078 40 V CA -0.564 61.541 62.300 -0.325 0.000 1.077 40 V CB 1.240 32.797 31.823 -0.443 0.000 1.121 40 V HN -0.308 7.815 8.190 -0.111 0.000 0.468 41 V N 1.028 120.594 119.914 -0.581 0.000 2.623 41 V HA 0.177 4.085 4.120 -0.353 0.000 0.304 41 V C -1.218 174.489 176.094 -0.645 0.000 1.054 41 V CA -0.197 61.816 62.300 -0.478 0.000 0.882 41 V CB 2.636 34.317 31.823 -0.235 0.000 1.002 41 V HN 0.035 7.885 8.190 -0.567 0.000 0.424 42 F N 5.215 125.056 119.950 -0.181 0.000 2.461 42 F HA 0.283 4.667 4.527 -0.240 0.000 0.332 42 F C -0.842 174.819 175.800 -0.232 0.000 1.073 42 F CA -1.136 56.724 58.000 -0.234 0.000 1.017 42 F CB 2.465 41.293 39.000 -0.287 0.000 1.301 42 F HN 0.039 8.342 8.300 0.005 0.000 0.492 43 S N 0.655 116.318 115.700 -0.061 0.000 2.539 43 S HA 0.323 4.871 4.470 -0.128 -0.155 0.235 43 S C -0.749 173.749 174.600 -0.170 0.000 1.326 43 S CA -0.999 57.123 58.200 -0.131 0.000 1.183 43 S CB 0.641 63.759 63.200 -0.137 0.000 1.073 43 S HN 0.144 8.337 8.310 -0.060 0.081 0.480 44 M N 8.653 128.122 119.600 -0.220 0.000 2.228 44 M HA 0.112 4.641 4.480 -0.244 -0.196 0.351 44 M C -1.868 174.228 176.300 -0.339 0.000 1.233 44 M CA 0.887 56.011 55.300 -0.293 0.000 1.129 44 M CB 1.874 34.252 32.600 -0.370 0.000 1.604 44 M HN 0.697 8.852 8.290 -0.225 0.000 0.457 45 S N 4.203 119.724 115.700 -0.298 0.000 2.647 45 S HA 0.349 4.818 4.470 -0.269 -0.161 0.300 45 S C -0.812 173.657 174.600 -0.219 0.000 1.129 45 S CA -0.746 57.318 58.200 -0.228 0.000 1.029 45 S CB 2.396 65.584 63.200 -0.019 0.000 1.007 45 S HN -0.137 8.116 8.310 -0.222 -0.077 0.484 46 F N 6.215 126.216 119.950 0.086 0.000 2.494 46 F HA -0.019 4.568 4.527 0.099 0.000 0.369 46 F C 0.006 175.859 175.800 0.088 0.000 1.098 46 F CA 1.175 59.229 58.000 0.090 0.000 1.154 46 F CB -0.850 38.199 39.000 0.081 0.000 1.103 46 F HN -0.300 7.896 8.300 -0.172 0.000 0.549 47 V N 0.609 120.663 119.914 0.234 0.000 3.302 47 V HA 0.296 4.550 4.120 0.159 -0.039 0.304 47 V C -1.398 174.786 176.094 0.149 0.000 1.209 47 V CA -3.105 59.297 62.300 0.171 0.000 1.032 47 V CB 2.163 34.078 31.823 0.153 0.000 1.219 47 V HN -0.273 8.056 8.190 0.233 0.000 0.469 48 Q N 0.920 120.787 119.800 0.112 0.000 2.230 48 Q HA 0.175 4.567 4.340 0.086 0.000 0.248 48 Q C -0.516 175.528 176.000 0.074 0.000 0.915 48 Q CA -0.385 55.468 55.803 0.084 0.000 0.900 48 Q CB 1.855 30.631 28.738 0.063 0.000 1.229 48 Q HN 0.105 8.439 8.270 0.107 0.000 0.439 49 G N 1.518 110.354 108.800 0.060 0.000 2.341 49 G HA2 -0.028 3.949 3.960 0.029 0.000 0.299 49 G HA3 -0.028 3.961 3.960 0.047 0.000 0.299 49 G C -2.185 172.735 174.900 0.033 0.000 1.274 49 G CA -0.074 45.051 45.100 0.042 0.000 0.853 49 G HN -0.351 7.974 8.290 0.058 0.000 0.493 50 E N 0.823 121.036 120.200 0.021 0.000 1.943 50 E HA -0.304 4.054 4.350 0.014 0.000 0.254 50 E C -0.733 175.884 176.600 0.029 0.000 1.239 50 E CA 0.358 56.769 56.400 0.017 0.000 1.027 50 E CB -0.868 28.836 29.700 0.007 0.000 1.087 50 E HN 0.099 8.465 8.360 0.011 0.000 0.437 51 E N 4.952 125.171 120.200 0.030 0.000 1.939 51 E HA -0.207 4.169 4.350 0.043 0.000 0.259 51 E C -0.795 175.820 176.600 0.025 0.000 1.259 51 E CA 0.493 56.912 56.400 0.033 0.000 0.971 51 E CB -0.442 29.275 29.700 0.029 0.000 1.055 51 E HN 0.029 8.387 8.360 0.027 0.019 0.420 52 S N 5.267 120.983 115.700 0.027 0.000 2.414 52 S HA 0.113 4.594 4.470 0.018 0.000 0.267 52 S C 0.019 174.630 174.600 0.019 0.000 1.165 52 S CA -0.105 58.108 58.200 0.022 0.000 1.028 52 S CB 0.806 64.020 63.200 0.024 0.000 1.154 52 S HN -0.169 8.162 8.310 0.034 0.000 0.472 53 N N -1.304 117.406 118.700 0.017 0.000 2.387 53 N HA -0.006 4.740 4.740 0.010 0.000 0.176 53 N C 0.078 175.596 175.510 0.014 0.000 1.022 53 N CA 1.806 54.864 53.050 0.012 0.000 0.883 53 N CB 0.245 38.737 38.487 0.009 0.000 1.019 53 N HN 0.218 8.609 8.380 0.017 0.000 0.435 54 D N -2.636 117.774 120.400 0.018 0.000 2.474 54 D HA 0.154 4.803 4.640 0.016 0.000 0.213 54 D C -1.350 174.967 176.300 0.028 0.000 1.120 54 D CA -0.007 54.004 54.000 0.018 0.000 0.836 54 D CB 0.877 41.684 40.800 0.013 0.000 1.019 54 D HN -0.136 8.246 8.370 0.020 0.000 0.507 55 K N -0.641 119.780 120.400 0.036 0.000 2.276 55 K HA 0.072 4.422 4.320 0.050 0.000 0.285 55 K C -1.092 175.549 176.600 0.069 0.000 1.062 55 K CA -0.137 56.180 56.287 0.050 0.000 0.918 55 K CB 0.450 32.979 32.500 0.048 0.000 1.055 55 K HN -0.487 7.782 8.250 0.032 0.000 0.477 56 I N 4.437 125.064 120.570 0.095 0.000 2.502 56 I HA 0.376 4.625 4.170 0.132 0.000 0.276 56 I C -2.516 173.718 176.117 0.195 0.000 1.057 56 I CA -3.140 58.251 61.300 0.151 0.000 1.163 56 I CB 1.689 39.803 38.000 0.190 0.000 1.288 56 I HN -0.056 8.205 8.210 0.085 0.000 0.479 57 P HA 0.038 4.736 4.420 0.175 -0.173 0.267 57 P C -0.840 176.588 177.300 0.214 0.000 1.209 57 P CA -0.313 62.890 63.100 0.172 0.000 0.763 57 P CB -0.668 31.104 31.700 0.119 0.000 0.816 58 V N -1.222 118.822 119.914 0.217 0.000 3.087 58 V HA 0.972 5.294 4.120 0.132 -0.122 0.311 58 V C -1.955 174.244 176.094 0.175 0.000 1.333 58 V CA -3.694 58.692 62.300 0.145 0.000 1.054 58 V CB 3.960 35.804 31.823 0.035 0.000 1.123 58 V HN -0.013 8.330 8.190 0.254 0.000 0.473 59 A N -1.808 121.066 122.820 0.091 0.000 2.414 59 A HA 0.592 5.254 4.320 0.280 -0.175 0.286 59 A C -1.320 176.263 177.584 -0.003 0.000 1.073 59 A CA -1.082 51.050 52.037 0.157 0.000 0.727 59 A CB 2.378 21.509 19.000 0.218 0.000 1.215 59 A HN -0.301 7.913 8.150 -0.023 -0.078 0.430 60 L N 4.651 125.826 121.223 -0.080 0.000 2.259 60 L HA 0.158 4.348 4.340 -0.249 0.000 0.288 60 L C -1.215 175.479 176.870 -0.293 0.000 1.051 60 L CA -0.785 53.898 54.840 -0.262 0.000 0.824 60 L CB 0.600 42.346 42.059 -0.522 0.000 1.206 60 L HN 0.609 8.844 8.230 0.008 0.000 0.429 61 G N 1.669 110.216 108.800 -0.422 0.000 2.609 61 G HA2 0.648 4.221 3.960 -0.916 0.000 0.308 61 G HA3 0.648 3.665 3.960 -1.572 0.000 0.308 61 G C -1.001 173.618 174.900 -0.469 0.000 1.369 61 G CA -1.394 43.176 45.100 -0.882 0.000 0.958 61 G HN -0.257 7.849 8.290 -0.306 0.000 0.499 62 L N 4.331 125.334 121.223 -0.367 0.000 2.601 62 L HA -0.415 3.745 4.340 -0.299 0.000 0.277 62 L C 0.334 177.059 176.870 -0.242 0.000 1.219 62 L CA 0.931 55.605 54.840 -0.277 0.000 0.915 62 L CB -0.713 41.205 42.059 -0.235 0.000 1.160 62 L HN 0.060 8.063 8.230 -0.378 0.000 0.494 63 K N 5.755 126.026 120.400 -0.214 0.000 1.978 63 K HA -0.391 3.850 4.320 -0.131 0.000 0.214 63 K C 1.234 177.765 176.600 -0.114 0.000 1.049 63 K CA 2.824 59.022 56.287 -0.147 0.000 0.939 63 K CB 0.210 32.630 32.500 -0.133 0.000 0.721 63 K HN -0.345 7.755 8.250 -0.250 0.000 0.441 64 E N -2.032 118.094 120.200 -0.123 0.000 2.023 64 E HA -0.231 4.077 4.350 -0.069 0.000 0.196 64 E C 0.575 177.131 176.600 -0.073 0.000 1.003 64 E CA 2.005 58.351 56.400 -0.090 0.000 0.809 64 E CB 0.121 29.761 29.700 -0.100 0.000 0.755 64 E HN 0.242 8.511 8.360 -0.152 0.000 0.449 65 K N -1.810 118.534 120.400 -0.092 0.000 2.179 65 K HA 0.092 4.390 4.320 -0.036 0.000 0.238 65 K C -1.103 175.477 176.600 -0.034 0.000 1.033 65 K CA -0.360 55.892 56.287 -0.058 0.000 0.926 65 K CB 0.882 33.339 32.500 -0.071 0.000 1.151 65 K HN -0.438 7.737 8.250 -0.126 0.000 0.492 66 N N -1.103 117.616 118.700 0.032 0.000 2.458 66 N HA 0.012 4.849 4.740 0.161 0.000 0.274 66 N C -1.891 173.756 175.510 0.228 0.000 1.242 66 N CA -0.398 52.742 53.050 0.151 0.000 0.904 66 N CB -0.180 38.404 38.487 0.161 0.000 1.206 66 N HN 0.144 8.543 8.380 0.032 0.000 0.510 67 L N -0.191 121.079 121.223 0.078 0.000 2.292 67 L HA 0.077 4.552 4.340 0.226 0.000 0.284 67 L C -1.613 175.282 176.870 0.041 0.000 1.065 67 L CA -0.152 54.768 54.840 0.134 0.000 0.806 67 L CB 0.811 42.917 42.059 0.078 0.000 1.175 67 L HN -0.596 7.541 8.230 -0.023 0.079 0.431 68 Y N 1.428 121.719 120.300 -0.015 0.000 2.328 68 Y HA 0.372 5.072 4.550 -0.006 -0.154 0.336 68 Y C 0.401 176.397 175.900 0.159 0.000 0.960 68 Y CA -1.602 56.501 58.100 0.005 0.000 1.134 68 Y CB 1.502 39.845 38.460 -0.195 0.000 1.166 68 Y HN -0.088 8.413 8.280 0.368 0.000 0.464 69 L N 4.922 126.257 121.223 0.186 0.000 2.529 69 L HA -0.079 4.479 4.340 0.149 -0.129 0.287 69 L C -0.114 177.007 176.870 0.418 0.000 1.241 69 L CA 1.641 56.583 54.840 0.169 0.000 0.857 69 L CB 0.177 42.137 42.059 -0.165 0.000 1.113 69 L HN -0.017 8.232 8.230 0.032 0.000 0.504 70 S N -1.681 114.214 115.700 0.325 0.000 2.543 70 S HA 0.458 5.246 4.470 0.142 -0.233 0.271 70 S C -1.349 173.325 174.600 0.124 0.000 1.148 70 S CA -1.030 57.269 58.200 0.164 0.000 0.914 70 S CB 2.766 65.966 63.200 -0.001 0.000 1.096 70 S HN 0.391 8.847 8.310 0.244 0.000 0.471 71 C N 4.922 124.227 119.300 0.009 0.000 2.303 71 C HA 0.620 5.379 4.460 0.176 -0.194 0.341 71 C C -0.103 174.996 174.990 0.181 0.000 1.244 71 C CA -0.592 58.499 59.018 0.122 0.000 1.765 71 C CB 0.551 28.343 27.740 0.087 0.000 2.379 71 C HN -0.047 8.078 8.230 -0.175 0.000 0.530 72 V N 1.265 121.262 119.914 0.138 0.000 2.914 72 V HA 0.471 4.691 4.120 0.167 0.000 0.314 72 V C -1.961 174.090 176.094 -0.073 0.000 1.084 72 V CA -3.193 59.154 62.300 0.079 0.000 0.963 72 V CB 3.550 35.377 31.823 0.007 0.000 1.025 72 V HN -0.062 8.185 8.190 0.096 0.000 0.432 73 L N 2.650 123.796 121.223 -0.127 0.000 2.305 73 L HA 0.038 4.244 4.340 -0.453 -0.138 0.281 73 L C 0.021 176.788 176.870 -0.173 0.000 1.085 73 L CA -0.249 54.417 54.840 -0.290 0.000 0.813 73 L CB 0.453 42.334 42.059 -0.296 0.000 1.157 73 L HN 0.266 8.486 8.230 -0.017 0.000 0.436 74 K N 5.876 126.166 120.400 -0.183 0.000 2.533 74 K HA 0.041 4.307 4.320 -0.090 0.000 0.207 74 K C -1.634 174.898 176.600 -0.113 0.000 1.052 74 K CA -0.373 55.845 56.287 -0.115 0.000 1.030 74 K CB -0.341 32.106 32.500 -0.088 0.000 1.522 74 K HN 0.622 8.595 8.250 -0.245 0.130 0.543 75 D N 3.622 123.959 120.400 -0.104 0.000 2.832 75 D HA -0.244 4.353 4.640 -0.073 0.000 0.235 75 D C -1.268 174.964 176.300 -0.114 0.000 1.081 75 D CA 0.757 54.704 54.000 -0.088 0.000 0.744 75 D CB -1.038 39.721 40.800 -0.068 0.000 1.086 75 D HN 0.206 8.516 8.370 -0.100 0.000 0.438 76 D N -6.365 113.947 120.400 -0.146 0.000 3.046 76 D HA -0.267 4.255 4.640 -0.197 0.000 0.210 76 D C -0.706 175.435 176.300 -0.266 0.000 1.124 76 D CA 1.461 55.353 54.000 -0.181 0.000 0.986 76 D CB -1.349 39.383 40.800 -0.114 0.000 1.118 76 D HN 0.184 8.469 8.370 -0.142 0.000 0.416 77 K N -0.740 119.489 120.400 -0.284 0.000 2.389 77 K HA 0.415 4.497 4.320 -0.396 0.000 0.261 77 K C -2.310 173.982 176.600 -0.513 0.000 1.014 77 K CA -2.716 53.357 56.287 -0.355 0.000 0.920 77 K CB 1.162 33.547 32.500 -0.193 0.000 1.149 77 K HN -0.337 7.665 8.250 -0.230 0.110 0.444 78 P HA -0.029 3.947 4.420 -0.945 -0.123 0.265 78 P C -0.665 176.378 177.300 -0.429 0.000 1.187 78 P CA 0.228 62.765 63.100 -0.939 0.000 0.766 78 P CB 0.513 31.332 31.700 -1.468 0.000 0.820 79 T N 0.895 115.330 114.554 -0.198 0.000 2.769 79 T HA 0.241 4.648 4.350 0.095 0.000 0.306 79 T C -1.618 173.139 174.700 0.096 0.000 1.400 79 T CA -1.461 60.647 62.100 0.013 0.000 1.007 79 T CB 3.372 72.240 68.868 -0.000 0.000 1.392 79 T HN -0.059 8.055 8.240 -0.209 0.000 0.500 80 L N 1.499 122.814 121.223 0.153 0.000 2.309 80 L HA 0.392 4.838 4.340 0.176 0.000 0.282 80 L C -0.870 176.076 176.870 0.127 0.000 1.036 80 L CA -0.720 54.214 54.840 0.157 0.000 0.806 80 L CB 2.172 44.321 42.059 0.151 0.000 1.220 80 L HN 0.315 8.658 8.230 0.190 0.000 0.429 81 Q N 4.360 124.234 119.800 0.123 0.000 2.522 81 Q HA 0.299 4.709 4.340 0.116 0.000 0.285 81 Q C -2.349 173.732 176.000 0.135 0.000 0.982 81 Q CA -1.243 54.627 55.803 0.111 0.000 0.805 81 Q CB 4.851 33.632 28.738 0.071 0.000 1.457 81 Q HN 0.114 8.470 8.270 0.144 0.000 0.394 82 L N 2.754 124.073 121.223 0.160 0.000 2.264 82 L HA 0.196 4.651 4.340 0.191 0.000 0.289 82 L C -1.065 175.923 176.870 0.197 0.000 1.044 82 L CA -0.460 54.503 54.840 0.205 0.000 0.807 82 L CB 0.825 43.035 42.059 0.253 0.000 1.192 82 L HN 0.581 8.913 8.230 0.169 0.000 0.425 83 E N 4.698 125.025 120.200 0.212 0.000 2.165 83 E HA 0.300 4.693 4.350 0.072 0.000 0.266 83 E C -0.953 175.745 176.600 0.163 0.000 0.889 83 E CA -1.411 55.086 56.400 0.162 0.000 0.756 83 E CB 3.321 33.149 29.700 0.213 0.000 1.131 83 E HN 0.061 8.575 8.360 0.258 0.000 0.411 84 S N 8.536 124.320 115.700 0.141 0.000 2.466 84 S HA 0.021 4.726 4.470 0.158 -0.141 0.286 84 S C 0.201 174.815 174.600 0.023 0.000 1.221 84 S CA 1.658 59.932 58.200 0.124 0.000 1.091 84 S CB -0.003 63.286 63.200 0.148 0.000 0.956 84 S HN 0.431 8.813 8.310 0.121 0.000 0.501 85 V N 3.342 123.211 119.914 -0.074 0.000 3.503 85 V HA 0.359 4.373 4.120 -0.176 0.000 0.294 85 V C -0.873 175.191 176.094 -0.049 0.000 1.102 85 V CA -2.552 59.596 62.300 -0.253 0.000 0.979 85 V CB 1.207 32.450 31.823 -0.965 0.000 1.240 85 V HN -0.215 7.977 8.190 0.002 0.000 0.444 86 D N -0.997 119.463 120.400 0.100 0.000 2.358 86 D HA 0.278 4.957 4.640 0.065 0.000 0.258 86 D C -0.961 175.399 176.300 0.099 0.000 1.223 86 D CA -1.854 52.215 54.000 0.115 0.000 0.886 86 D CB 0.934 41.794 40.800 0.100 0.000 1.120 86 D HN 0.112 8.621 8.370 0.232 0.000 0.482 87 P HA 0.034 4.522 4.420 0.113 0.000 0.234 87 P C -0.693 176.637 177.300 0.049 0.000 1.167 87 P CA 1.181 64.326 63.100 0.076 0.000 0.763 87 P CB 0.302 32.038 31.700 0.059 0.000 0.835 88 K N -4.105 116.307 120.400 0.020 0.000 2.306 88 K HA 0.000 4.320 4.320 0.000 0.000 0.200 88 K C 0.921 177.486 176.600 -0.058 0.000 1.083 88 K CA 1.313 57.593 56.287 -0.011 0.000 0.959 88 K CB 0.852 33.342 32.500 -0.018 0.000 0.994 88 K HN -0.128 8.175 8.250 0.023 -0.040 0.492 89 N N -1.056 117.574 118.700 -0.118 0.000 2.376 89 N HA -0.058 4.560 4.740 -0.204 0.000 0.177 89 N C -0.093 175.179 175.510 -0.395 0.000 1.024 89 N CA 2.051 54.935 53.050 -0.277 0.000 0.893 89 N CB 1.256 39.502 38.487 -0.401 0.000 0.980 89 N HN -0.188 8.450 8.380 -0.083 -0.308 0.439 90 Y N -0.245 119.960 120.300 -0.157 0.000 2.376 90 Y HA 0.070 4.504 4.550 -0.193 0.000 0.325 90 Y C -1.944 173.916 175.900 -0.067 0.000 1.199 90 Y CA -1.027 56.941 58.100 -0.220 0.000 1.206 90 Y CB -0.034 38.093 38.460 -0.555 0.000 1.229 90 Y HN -0.723 7.522 8.280 -0.059 0.000 0.480 91 P HA 0.112 4.691 4.420 0.264 0.000 0.297 91 P C -1.711 175.630 177.300 0.069 0.000 1.303 91 P CA -0.778 62.438 63.100 0.194 0.000 0.753 91 P CB 1.285 33.119 31.700 0.224 0.000 1.281 92 K N -5.495 114.957 120.400 0.086 0.000 2.680 92 K HA 0.107 4.432 4.320 0.008 0.000 0.295 92 K C -0.879 175.759 176.600 0.063 0.000 1.052 92 K CA -0.878 55.422 56.287 0.022 0.000 0.863 92 K CB 0.807 33.264 32.500 -0.072 0.000 1.549 92 K HN -0.367 7.970 8.250 0.145 0.000 0.391 93 K N -0.171 120.255 120.400 0.044 0.000 2.001 93 K HA -0.298 4.071 4.320 0.081 0.000 0.208 93 K C -0.100 176.546 176.600 0.076 0.000 1.048 93 K CA 2.882 59.207 56.287 0.063 0.000 0.932 93 K CB 0.408 32.934 32.500 0.043 0.000 0.715 93 K HN 0.176 8.436 8.250 0.017 0.000 0.437 94 K N -3.141 117.296 120.400 0.061 0.000 2.098 94 K HA 0.041 4.410 4.320 0.081 0.000 0.258 94 K C -1.544 175.129 176.600 0.121 0.000 0.973 94 K CA -0.174 56.159 56.287 0.077 0.000 0.898 94 K CB 0.961 33.491 32.500 0.051 0.000 1.057 94 K HN -0.384 7.888 8.250 0.038 0.000 0.447 95 M N 1.165 120.853 119.600 0.146 0.000 2.575 95 M HA 0.125 4.784 4.480 0.298 0.000 0.284 95 M C -1.342 175.084 176.300 0.210 0.000 1.253 95 M CA -1.600 53.843 55.300 0.238 0.000 0.861 95 M CB 4.073 36.830 32.600 0.261 0.000 1.733 95 M HN 0.022 8.381 8.290 0.115 0.000 0.462 96 E N 0.224 120.617 120.200 0.321 0.000 2.383 96 E HA -0.009 4.371 4.350 0.050 0.000 0.264 96 E C 0.944 177.490 176.600 -0.089 0.000 1.050 96 E CA -0.409 56.047 56.400 0.094 0.000 0.896 96 E CB 0.653 30.389 29.700 0.060 0.000 0.982 96 E HN 0.117 8.825 8.360 0.579 0.000 0.424 97 K N 1.591 121.886 120.400 -0.176 0.000 2.228 97 K HA -0.411 3.779 4.320 -0.217 0.000 0.205 97 K C 1.573 177.908 176.600 -0.442 0.000 1.045 97 K CA 3.082 59.200 56.287 -0.281 0.000 0.931 97 K CB -0.637 31.670 32.500 -0.322 0.000 0.727 97 K HN 0.498 8.661 8.250 -0.144 0.000 0.458 98 R N -3.040 117.135 120.500 -0.541 0.000 2.073 98 R HA -0.270 3.714 4.340 -0.593 0.000 0.234 98 R C 2.455 178.388 176.300 -0.612 0.000 1.134 98 R CA 2.745 58.427 56.100 -0.697 0.000 0.952 98 R CB -0.175 29.564 30.300 -0.935 0.000 0.850 98 R HN 0.024 7.958 8.270 -0.493 0.040 0.433 99 F N -4.401 115.514 119.950 -0.058 0.000 2.811 99 F HA 0.163 5.064 4.527 0.299 -0.195 0.301 99 F C -0.872 175.012 175.800 0.141 0.000 1.151 99 F CA -0.454 57.617 58.000 0.119 0.000 1.412 99 F CB -0.317 38.721 39.000 0.064 0.000 1.113 99 F HN -0.444 7.294 8.300 -0.805 0.079 0.579 100 V N 0.584 120.492 119.914 -0.010 0.000 2.383 100 V HA 0.287 4.731 4.120 0.194 -0.207 0.275 100 V C -1.359 174.597 176.094 -0.230 0.000 1.036 100 V CA -0.454 61.851 62.300 0.009 0.000 0.889 100 V CB 0.371 32.173 31.823 -0.035 0.000 0.985 100 V HN -0.947 6.909 8.190 -0.206 0.210 0.459 101 F N 7.068 127.068 119.950 0.083 0.000 2.427 101 F HA 0.443 5.172 4.527 0.092 -0.147 0.348 101 F C -0.370 175.529 175.800 0.166 0.000 1.125 101 F CA -1.849 56.229 58.000 0.129 0.000 0.989 101 F CB 2.703 41.804 39.000 0.168 0.000 1.165 101 F HN -0.017 8.533 8.300 0.416 0.000 0.442 102 N N 6.265 125.097 118.700 0.221 0.000 2.400 102 N HA -0.079 4.751 4.740 0.150 0.000 0.267 102 N C -1.286 174.310 175.510 0.143 0.000 1.208 102 N CA 0.284 53.429 53.050 0.158 0.000 0.951 102 N CB 0.085 38.625 38.487 0.089 0.000 1.227 102 N HN 0.218 8.676 8.380 0.130 0.000 0.488 103 K N 7.735 128.204 120.400 0.115 0.000 2.338 103 K HA -0.024 4.036 4.320 -0.433 0.000 0.290 103 K C -1.102 175.443 176.600 -0.093 0.000 1.069 103 K CA 0.383 56.599 56.287 -0.118 0.000 0.941 103 K CB 0.013 32.511 32.500 -0.003 0.000 1.023 103 K HN -0.311 7.939 8.250 0.175 0.106 0.477 104 I N 6.903 127.382 120.570 -0.152 0.000 2.707 104 I HA 0.543 4.918 4.170 -0.025 -0.220 0.309 104 I C -0.668 175.390 176.117 -0.098 0.000 1.001 104 I CA -1.727 59.532 61.300 -0.068 0.000 1.129 104 I CB 3.162 41.153 38.000 -0.015 0.000 1.308 104 I HN 0.441 8.498 8.210 -0.255 0.000 0.466 105 E N 3.356 123.527 120.200 -0.049 0.000 2.185 105 E HA 0.722 5.243 4.350 -0.058 -0.205 0.261 105 E C -1.205 175.375 176.600 -0.033 0.000 0.879 105 E CA -1.042 55.334 56.400 -0.041 0.000 0.756 105 E CB 2.256 31.947 29.700 -0.014 0.000 1.152 105 E HN 0.176 8.519 8.360 -0.027 0.000 0.416 106 I N 3.237 123.783 120.570 -0.041 0.000 2.619 106 I HA 0.241 4.393 4.170 -0.029 0.000 0.292 106 I C -0.673 175.424 176.117 -0.034 0.000 1.100 106 I CA -1.174 60.103 61.300 -0.038 0.000 1.043 106 I CB 3.583 41.551 38.000 -0.054 0.000 1.239 106 I HN 0.955 9.029 8.210 -0.048 0.107 0.420 107 N N 6.750 125.434 118.700 -0.027 0.000 2.716 107 N HA -0.339 4.390 4.740 -0.019 0.000 0.250 107 N C -1.369 174.131 175.510 -0.017 0.000 1.033 107 N CA 1.105 54.141 53.050 -0.023 0.000 0.727 107 N CB -1.340 37.129 38.487 -0.030 0.000 0.950 107 N HN 0.636 9.002 8.380 -0.024 0.000 0.541 108 N N -9.643 109.051 118.700 -0.011 0.000 2.714 108 N HA -0.561 4.181 4.740 0.003 0.000 0.250 108 N C -1.596 173.915 175.510 0.001 0.000 1.117 108 N CA 1.608 54.657 53.050 -0.001 0.000 0.719 108 N CB -1.223 37.264 38.487 0.001 0.000 1.081 108 N HN 0.118 8.485 8.380 -0.012 0.006 0.557 109 K N -5.347 115.047 120.400 -0.010 0.000 2.444 109 K HA 0.379 4.707 4.320 0.015 0.000 0.252 109 K C -1.799 174.788 176.600 -0.023 0.000 0.993 109 K CA -2.280 54.003 56.287 -0.006 0.000 0.847 109 K CB 3.792 36.277 32.500 -0.024 0.000 1.340 109 K HN -0.325 7.748 8.250 -0.019 0.166 0.446 110 L N -0.061 121.157 121.223 -0.008 0.000 2.331 110 L HA 0.812 5.270 4.340 -0.154 -0.211 0.275 110 L C -0.831 175.955 176.870 -0.139 0.000 1.022 110 L CA -1.290 53.478 54.840 -0.120 0.000 0.812 110 L CB 2.712 44.690 42.059 -0.136 0.000 1.257 110 L HN -0.101 8.157 8.230 0.046 0.000 0.435 111 E N -0.805 119.212 120.200 -0.305 0.000 2.281 111 E HA 0.379 4.751 4.350 0.037 0.000 0.266 111 E C -1.384 175.103 176.600 -0.187 0.000 0.893 111 E CA -1.084 55.233 56.400 -0.139 0.000 0.798 111 E CB 3.531 33.166 29.700 -0.109 0.000 1.245 111 E HN 0.170 8.295 8.360 -0.391 0.000 0.410 112 F N 5.529 125.617 119.950 0.231 0.000 2.371 112 F HA 0.309 5.144 4.527 0.237 -0.166 0.363 112 F C -0.829 175.208 175.800 0.395 0.000 1.122 112 F CA -0.557 57.601 58.000 0.264 0.000 1.129 112 F CB 0.827 39.902 39.000 0.125 0.000 1.173 112 F HN 0.852 9.405 8.300 0.423 0.000 0.489 113 E N 5.073 125.524 120.200 0.419 0.000 2.191 113 E HA 0.317 4.767 4.350 -0.048 -0.129 0.278 113 E C -0.686 175.921 176.600 0.013 0.000 0.972 113 E CA -1.591 54.870 56.400 0.101 0.000 0.804 113 E CB 3.048 32.726 29.700 -0.036 0.000 1.110 113 E HN -0.167 8.394 8.360 0.335 0.000 0.394 114 S N 6.109 121.762 115.700 -0.078 0.000 2.457 114 S HA -0.142 3.961 4.470 -0.612 0.000 0.294 114 S C 0.307 174.708 174.600 -0.332 0.000 1.201 114 S CA 0.210 58.236 58.200 -0.289 0.000 1.112 114 S CB 0.042 63.185 63.200 -0.095 0.000 1.018 114 S HN 0.241 8.514 8.310 -0.061 0.000 0.511 115 A N 7.915 130.501 122.820 -0.390 0.000 2.148 115 A HA -0.244 4.086 4.320 -0.186 -0.122 0.222 115 A C 0.046 177.412 177.584 -0.362 0.000 1.161 115 A CA 2.450 54.316 52.037 -0.284 0.000 0.662 115 A CB -0.092 18.761 19.000 -0.245 0.000 0.799 115 A HN -0.005 7.838 8.150 -0.511 0.000 0.466 116 Q N -3.173 116.279 119.800 -0.580 0.000 2.036 116 Q HA -0.146 3.817 4.340 -0.629 0.000 0.195 116 Q C 0.212 175.696 176.000 -0.860 0.000 0.971 116 Q CA 1.504 56.773 55.803 -0.890 0.000 0.826 116 Q CB 1.225 29.065 28.738 -1.498 0.000 0.896 116 Q HN -0.634 7.192 8.270 -0.621 0.072 0.449 117 F N -1.203 118.663 119.950 -0.141 0.000 2.307 117 F HA 0.330 4.822 4.527 -0.059 0.000 0.369 117 F C -2.473 173.340 175.800 0.022 0.000 1.076 117 F CA -3.290 54.665 58.000 -0.074 0.000 1.149 117 F CB -0.575 38.306 39.000 -0.199 0.000 1.410 117 F HN -0.749 7.091 8.300 -0.767 0.000 0.481 118 P HA -0.147 4.383 4.420 -0.083 -0.160 0.269 118 P C -0.863 176.473 177.300 0.060 0.000 1.217 118 P CA 0.113 63.224 63.100 0.018 0.000 0.783 118 P CB 0.646 32.355 31.700 0.016 0.000 0.898 119 N N -5.966 112.625 118.700 -0.182 0.000 2.967 119 N HA -0.386 4.337 4.740 -0.028 0.000 0.212 119 N C -1.317 173.911 175.510 -0.469 0.000 0.884 119 N CA 2.223 55.155 53.050 -0.196 0.000 1.030 119 N CB -1.175 37.279 38.487 -0.055 0.000 1.018 119 N HN 0.055 8.655 8.380 -0.295 -0.397 0.596 120 W N -0.942 120.108 121.300 -0.417 0.000 2.329 120 W HA 0.283 5.075 4.660 0.002 -0.131 0.312 120 W C -0.995 175.305 176.519 -0.364 0.000 1.054 120 W CA -0.159 57.066 57.345 -0.200 0.000 1.245 120 W CB 0.354 29.811 29.460 -0.004 0.000 1.255 120 W HN -0.755 7.282 8.180 -0.030 0.126 0.436 121 Y N 0.317 120.775 120.300 0.264 0.000 2.730 121 Y HA 0.813 5.675 4.550 0.294 -0.136 0.325 121 Y C -0.132 175.902 175.900 0.224 0.000 1.132 121 Y CA -2.569 55.678 58.100 0.245 0.000 1.206 121 Y CB 3.160 41.722 38.460 0.171 0.000 1.390 121 Y HN 0.312 8.876 8.280 0.474 0.000 0.555 122 I N -0.232 120.577 120.570 0.397 0.000 2.352 122 I HA 0.059 4.411 4.170 0.108 -0.118 0.290 122 I C -0.273 175.958 176.117 0.190 0.000 1.036 122 I CA 0.697 62.105 61.300 0.180 0.000 1.336 122 I CB -0.382 37.625 38.000 0.011 0.000 1.407 122 I HN -0.297 8.212 8.210 0.500 0.000 0.497 123 S N 7.812 123.443 115.700 -0.116 0.000 2.632 123 S HA 0.936 5.641 4.470 0.088 -0.182 0.289 123 S C -1.233 173.099 174.600 -0.448 0.000 1.115 123 S CA -1.075 57.009 58.200 -0.193 0.000 0.889 123 S CB 3.695 66.741 63.200 -0.256 0.000 1.116 123 S HN 0.688 8.794 8.310 -0.340 0.000 0.486 124 T N -2.333 112.121 114.554 -0.167 0.000 2.916 124 T HA 0.394 4.771 4.350 0.045 0.000 0.292 124 T C -1.238 173.563 174.700 0.167 0.000 1.055 124 T CA -1.905 60.206 62.100 0.019 0.000 1.009 124 T CB 2.441 71.344 68.868 0.058 0.000 1.118 124 T HN 0.271 8.439 8.240 -0.119 0.000 0.497 125 S N 0.741 116.618 115.700 0.295 0.000 2.465 125 S HA 0.115 4.728 4.470 0.239 0.000 0.279 125 S C 1.183 175.845 174.600 0.104 0.000 1.201 125 S CA -1.078 57.257 58.200 0.225 0.000 1.053 125 S CB 0.262 63.588 63.200 0.209 0.000 0.953 125 S HN 0.471 8.977 8.310 0.327 0.000 0.488 126 Q N 8.609 128.451 119.800 0.070 0.000 2.268 126 Q HA -0.402 3.944 4.340 0.010 0.000 0.210 126 Q C 0.189 176.220 176.000 0.052 0.000 0.988 126 Q CA 2.504 58.329 55.803 0.037 0.000 0.883 126 Q CB 0.332 29.089 28.738 0.032 0.000 0.911 126 Q HN 0.463 8.781 8.270 0.080 0.000 0.430 127 A N -0.924 121.933 122.820 0.062 0.000 2.552 127 A HA -0.202 4.154 4.320 0.059 0.000 0.241 127 A C -0.773 176.852 177.584 0.069 0.000 1.103 127 A CA 0.546 52.620 52.037 0.062 0.000 0.789 127 A CB 0.319 19.352 19.000 0.055 0.000 1.050 127 A HN -0.730 7.427 8.150 0.069 0.035 0.515 128 E N -0.154 120.091 120.200 0.075 0.000 2.249 128 E HA -0.135 4.274 4.350 0.099 0.000 0.280 128 E C -0.699 175.941 176.600 0.067 0.000 1.016 128 E CA -0.159 56.294 56.400 0.088 0.000 0.830 128 E CB 0.549 30.309 29.700 0.101 0.000 1.081 128 E HN 0.018 8.418 8.360 0.066 0.000 0.395 129 N N 0.456 119.193 118.700 0.062 0.000 2.537 129 N HA -0.366 4.404 4.740 0.051 0.000 0.286 129 N C -1.435 174.110 175.510 0.058 0.000 1.245 129 N CA 1.146 54.228 53.050 0.054 0.000 0.704 129 N CB -0.464 38.052 38.487 0.049 0.000 0.910 129 N HN 0.251 8.667 8.380 0.060 0.000 0.542 130 M N 2.246 121.889 119.600 0.071 0.000 2.433 130 M HA 0.430 4.951 4.480 0.069 0.000 0.290 130 M C -2.922 173.451 176.300 0.122 0.000 1.173 130 M CA -2.415 52.938 55.300 0.088 0.000 0.905 130 M CB 4.129 36.790 32.600 0.102 0.000 1.692 130 M HN -0.422 7.910 8.290 0.071 0.000 0.462 131 P HA 0.173 4.895 4.420 0.127 -0.225 0.268 131 P C -0.543 176.921 177.300 0.275 0.000 1.205 131 P CA -0.712 62.480 63.100 0.154 0.000 0.771 131 P CB 0.146 31.919 31.700 0.123 0.000 0.858 132 V N 1.300 121.355 119.914 0.235 0.000 3.051 132 V HA -0.120 4.163 4.120 0.273 0.000 0.306 132 V C -0.287 176.025 176.094 0.364 0.000 1.083 132 V CA 0.958 63.405 62.300 0.245 0.000 1.104 132 V CB 0.926 32.807 31.823 0.097 0.000 1.027 132 V HN -0.337 7.952 8.190 0.166 0.000 0.483 133 F N -3.386 116.631 119.950 0.112 0.000 2.877 133 F HA 0.403 4.990 4.527 0.101 0.000 0.319 133 F C -2.780 173.122 175.800 0.170 0.000 1.174 133 F CA -2.415 55.657 58.000 0.120 0.000 0.903 133 F CB 1.462 40.528 39.000 0.110 0.000 1.357 133 F HN -0.233 7.876 8.300 -0.317 0.000 0.472 134 L N 0.636 122.055 121.223 0.327 0.000 2.275 134 L HA 0.589 5.181 4.340 0.180 -0.144 0.288 134 L C 0.335 177.538 176.870 0.554 0.000 1.046 134 L CA -0.570 54.453 54.840 0.305 0.000 0.805 134 L CB 2.159 44.396 42.059 0.297 0.000 1.193 134 L HN 0.215 8.717 8.230 0.454 0.000 0.426 135 G N 4.805 113.880 108.800 0.458 0.000 2.524 135 G HA2 0.433 4.849 3.960 0.759 0.000 0.310 135 G HA3 0.433 4.646 3.960 0.422 0.000 0.310 135 G C -2.346 172.665 174.900 0.184 0.000 1.279 135 G CA -0.494 44.921 45.100 0.524 0.000 0.974 135 G HN 0.307 8.780 8.290 0.305 0.000 0.484 136 G N -0.136 108.359 108.800 -0.508 0.000 4.178 136 G HA2 0.235 3.647 3.960 -1.148 0.000 0.287 136 G HA3 0.235 2.536 3.960 -2.765 0.000 0.287 136 G C -1.012 173.573 174.900 -0.526 0.000 1.293 136 G CA -0.648 43.618 45.100 -1.389 0.000 1.393 136 G HN 0.324 8.508 8.290 -0.177 0.000 0.623 137 T N 2.443 116.887 114.554 -0.183 0.000 3.009 137 T HA 0.092 4.371 4.350 -0.117 0.000 0.346 137 T C -1.093 173.571 174.700 -0.059 0.000 1.092 137 T CA -0.839 61.208 62.100 -0.088 0.000 1.080 137 T CB 1.012 69.871 68.868 -0.016 0.000 1.037 137 T HN -0.802 7.314 8.240 -0.075 0.079 0.487 138 K N 7.510 127.864 120.400 -0.075 0.000 2.250 138 K HA -0.262 3.912 4.320 -0.243 0.000 0.277 138 K C 0.548 177.078 176.600 -0.117 0.000 1.091 138 K CA 0.969 57.173 56.287 -0.138 0.000 1.046 138 K CB -1.042 31.393 32.500 -0.109 0.000 0.982 138 K HN 0.455 8.660 8.250 -0.074 0.000 0.429 139 G N 3.612 112.339 108.800 -0.122 0.000 2.588 139 G HA2 -0.449 3.454 3.960 -0.095 0.000 0.273 139 G HA3 -0.449 3.459 3.960 -0.087 0.000 0.273 139 G C -0.575 174.294 174.900 -0.053 0.000 1.211 139 G CA -0.233 44.813 45.100 -0.089 0.000 0.958 139 G HN -0.204 7.999 8.290 -0.145 0.000 0.543 140 G N 0.207 108.982 108.800 -0.043 0.000 2.634 140 G HA2 -0.475 3.472 3.960 -0.023 0.000 0.318 140 G HA3 -0.475 3.474 3.960 -0.019 0.000 0.318 140 G C 0.172 175.063 174.900 -0.015 0.000 1.207 140 G CA 0.984 46.069 45.100 -0.024 0.000 0.987 140 G HN -0.159 8.103 8.290 -0.047 0.000 0.547 141 Q N 4.273 124.074 119.800 0.001 0.000 2.394 141 Q HA 0.093 4.434 4.340 0.003 0.000 0.218 141 Q C -0.144 175.870 176.000 0.024 0.000 0.907 141 Q CA 0.218 56.028 55.803 0.012 0.000 0.919 141 Q CB 1.091 29.843 28.738 0.024 0.000 1.051 141 Q HN 0.357 8.631 8.270 0.007 0.000 0.538 142 D N 0.165 120.590 120.400 0.041 0.000 2.389 142 D HA 0.002 4.704 4.640 0.103 0.000 0.247 142 D C -0.111 176.184 176.300 -0.008 0.000 1.128 142 D CA 0.523 54.563 54.000 0.067 0.000 0.884 142 D CB 0.450 41.324 40.800 0.124 0.000 1.194 142 D HN -0.438 7.955 8.370 0.038 0.000 0.441 143 I N 3.477 124.023 120.570 -0.041 0.000 2.329 143 I HA 0.016 4.111 4.170 -0.125 0.000 0.295 143 I C 0.222 176.241 176.117 -0.164 0.000 1.109 143 I CA 0.422 61.641 61.300 -0.136 0.000 1.297 143 I CB -1.489 36.391 38.000 -0.200 0.000 1.433 143 I HN -0.146 8.060 8.210 -0.006 0.000 0.509 144 T N 3.036 117.522 114.554 -0.114 0.000 3.044 144 T HA 0.084 4.660 4.350 0.090 -0.172 0.255 144 T C 0.051 174.767 174.700 0.027 0.000 1.073 144 T CA 0.098 62.190 62.100 -0.013 0.000 1.125 144 T CB 0.572 69.394 68.868 -0.077 0.000 0.908 144 T HN -0.226 7.944 8.240 -0.115 0.000 0.480 145 D N 1.773 122.102 120.400 -0.119 0.000 2.363 145 D HA 0.192 5.017 4.640 0.022 -0.172 0.240 145 D C -0.639 175.552 176.300 -0.183 0.000 1.236 145 D CA -0.221 53.735 54.000 -0.074 0.000 0.927 145 D CB 0.491 41.223 40.800 -0.113 0.000 1.150 145 D HN -0.480 7.794 8.370 -0.160 0.000 0.458 146 F N -4.003 115.957 119.950 0.016 0.000 2.985 146 F HA 0.124 4.669 4.527 0.031 0.000 0.322 146 F C -1.574 174.257 175.800 0.051 0.000 1.187 146 F CA -0.271 57.763 58.000 0.056 0.000 0.910 146 F CB 5.151 44.249 39.000 0.162 0.000 1.411 146 F HN -0.319 8.061 8.300 0.134 0.000 0.492 147 T N -1.159 113.597 114.554 0.336 0.000 3.143 147 T HA 0.289 4.740 4.350 0.169 0.000 0.312 147 T C -1.800 173.019 174.700 0.199 0.000 0.986 147 T CA -0.591 61.629 62.100 0.199 0.000 1.024 147 T CB 1.890 70.832 68.868 0.123 0.000 1.030 147 T HN 0.588 9.123 8.240 0.492 0.000 0.448 148 M N 6.417 126.128 119.600 0.185 0.000 2.359 148 M HA 0.454 5.163 4.480 0.116 -0.159 0.322 148 M C -1.004 175.395 176.300 0.164 0.000 1.166 148 M CA 0.212 55.603 55.300 0.151 0.000 1.067 148 M CB 2.286 34.978 32.600 0.153 0.000 1.523 148 M HN 0.443 8.843 8.290 0.182 0.000 0.467 149 Q N 1.884 121.765 119.800 0.135 0.000 2.269 149 Q HA 0.317 4.807 4.340 0.250 0.000 0.263 149 Q C -1.323 174.784 176.000 0.178 0.000 0.983 149 Q CA -1.304 54.610 55.803 0.184 0.000 0.777 149 Q CB 2.903 31.721 28.738 0.132 0.000 1.273 149 Q HN 0.090 8.408 8.270 0.080 0.000 0.440 150 F N 3.841 123.826 119.950 0.060 0.000 2.545 150 F HA -0.026 4.655 4.527 0.056 -0.121 0.348 150 F C 0.626 176.451 175.800 0.042 0.000 1.163 150 F CA 1.945 59.978 58.000 0.054 0.000 1.331 150 F CB 0.584 39.619 39.000 0.058 0.000 1.138 150 F HN 0.258 8.958 8.300 0.666 0.000 0.602 151 V N -1.505 118.504 119.914 0.157 0.000 3.087 151 V HA 0.444 4.630 4.120 0.109 0.000 0.311 151 V C -1.370 174.779 176.094 0.092 0.000 1.333 151 V CA -2.183 60.176 62.300 0.098 0.000 1.054 151 V CB 2.545 34.391 31.823 0.038 0.000 1.123 151 V HN -0.036 8.215 8.190 0.101 0.000 0.473 152 S N -1.043 114.690 115.700 0.056 0.000 2.651 152 S HA 0.456 4.961 4.470 0.059 0.000 0.279 152 S C -0.753 173.861 174.600 0.023 0.000 1.148 152 S CA -0.357 57.872 58.200 0.048 0.000 0.837 152 S CB 1.829 65.058 63.200 0.049 0.000 1.138 152 S HN -0.135 8.200 8.310 0.042 0.000 0.478 153 S N 0.000 115.712 115.700 0.020 0.000 2.498 153 S HA 0.000 4.471 4.470 0.002 0.000 0.327 153 S CA 0.000 58.204 58.200 0.007 0.000 1.107 153 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 153 S HN 0.000 8.327 8.310 0.028 0.000 0.517