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 1ggx_1_D DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGTVNGHE FEIEGEGEGR PYEGHNTVKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEAS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER TEGRHHLFL 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 7 V HA 0.000 4.120 4.120 0.000 0.000 0.244 7 V C 0.000 176.066 176.094 -0.047 0.000 1.182 7 V CA 0.000 62.300 62.300 0.000 0.000 1.235 7 V CB 0.000 31.851 31.823 0.047 0.000 1.184 8 I N 3.202 123.783 120.570 0.018 0.000 2.287 8 I HA 0.323 4.494 4.170 0.002 0.000 0.290 8 I C 0.105 176.315 176.117 0.156 0.000 1.069 8 I CA -0.250 61.056 61.300 0.010 0.000 1.237 8 I CB 0.768 38.784 38.000 0.026 0.000 1.418 8 I HN 0.195 8.405 8.210 0.000 0.000 0.481 9 K N 4.948 125.401 120.400 0.088 0.000 2.118 9 K HA 0.173 4.494 4.320 0.002 0.000 0.240 9 K C 1.030 177.808 176.600 0.296 0.000 1.035 9 K CA -0.262 56.125 56.287 0.167 0.000 0.899 9 K CB 0.696 33.259 32.500 0.106 0.000 1.085 9 K HN 0.465 8.715 8.250 0.000 0.000 0.498 10 E N 0.006 120.384 120.200 0.295 0.000 2.204 10 E HA -0.135 4.216 4.350 0.002 0.000 0.195 10 E C -0.022 176.809 176.600 0.384 0.000 0.990 10 E CA 0.926 57.545 56.400 0.364 0.000 0.821 10 E CB 0.001 29.845 29.700 0.240 0.000 0.750 10 E HN 0.276 8.636 8.360 0.000 0.000 0.477 11 F N 0.735 120.789 119.950 0.174 0.000 2.529 11 F HA 0.421 4.949 4.527 0.001 0.000 0.320 11 F C -1.010 174.888 175.800 0.163 0.000 1.118 11 F CA -0.933 57.172 58.000 0.177 0.000 0.915 11 F CB 1.190 40.266 39.000 0.127 0.000 1.161 11 F HN -0.307 7.993 8.300 0.000 0.000 0.445 12 M N 6.077 125.356 119.600 -0.536 0.000 2.371 12 M HA 0.425 4.906 4.480 0.002 0.000 0.287 12 M C -0.803 175.334 176.300 -0.271 0.000 1.149 12 M CA -0.452 54.660 55.300 -0.312 0.000 0.929 12 M CB 2.852 35.458 32.600 0.010 0.000 1.683 12 M HN 0.654 8.944 8.290 0.000 0.000 0.470 13 R N 1.486 121.866 120.500 -0.200 0.000 2.691 13 R HA 0.912 5.253 4.340 0.002 0.000 0.259 13 R C -1.024 175.383 176.300 0.179 0.000 1.048 13 R CA -0.474 55.572 56.100 -0.090 0.000 1.086 13 R CB 1.761 31.994 30.300 -0.112 0.000 1.166 13 R HN 0.618 8.888 8.270 0.000 0.000 0.526 14 F N -2.006 117.952 119.950 0.014 0.000 2.668 14 F HA 0.604 5.132 4.527 0.002 0.000 0.309 14 F C -1.574 174.172 175.800 -0.089 0.000 1.117 14 F CA -1.263 56.699 58.000 -0.063 0.000 0.951 14 F CB 1.438 40.324 39.000 -0.190 0.000 1.323 14 F HN 0.177 8.477 8.300 0.000 0.000 0.451 15 K N 1.794 122.309 120.400 0.192 0.000 2.375 15 K HA 0.807 5.128 4.320 0.002 0.000 0.249 15 K C -1.807 174.962 176.600 0.282 0.000 0.942 15 K CA -1.260 55.121 56.287 0.157 0.000 0.806 15 K CB 2.923 35.472 32.500 0.081 0.000 1.227 15 K HN 0.680 8.930 8.250 0.000 0.000 0.430 16 V N 1.775 121.888 119.914 0.331 0.000 3.049 16 V HA 0.642 4.763 4.120 0.002 0.000 0.309 16 V C -1.762 174.526 176.094 0.324 0.000 1.148 16 V CA -0.719 61.837 62.300 0.427 0.000 0.990 16 V CB 2.191 34.423 31.823 0.681 0.000 1.039 16 V HN 0.812 9.002 8.190 0.000 0.000 0.430 17 R N 4.950 125.641 120.500 0.319 0.000 2.604 17 R HA 0.690 5.031 4.340 0.002 0.000 0.281 17 R C -1.532 174.931 176.300 0.271 0.000 1.020 17 R CA -0.613 55.642 56.100 0.258 0.000 0.899 17 R CB 1.986 32.387 30.300 0.169 0.000 1.205 17 R HN 0.877 9.147 8.270 0.000 0.000 0.450 18 M N 3.189 122.967 119.600 0.297 0.000 2.395 18 M HA 0.417 4.898 4.480 0.002 0.000 0.307 18 M C -1.495 174.868 176.300 0.106 0.000 1.091 18 M CA -0.420 55.015 55.300 0.225 0.000 0.919 18 M CB 2.178 34.979 32.600 0.335 0.000 1.662 18 M HN 0.642 8.932 8.290 0.000 0.000 0.440 19 E N 2.954 123.147 120.200 -0.012 0.000 2.155 19 E HA 0.648 5.000 4.350 0.002 0.000 0.264 19 E C -0.721 175.723 176.600 -0.259 0.000 0.886 19 E CA -0.569 55.755 56.400 -0.127 0.000 0.752 19 E CB 2.211 31.865 29.700 -0.076 0.000 1.133 19 E HN 0.899 9.259 8.360 0.000 0.000 0.414 20 G N 1.158 109.554 108.800 -0.673 0.000 2.725 20 G HA2 0.694 4.655 3.960 0.002 0.000 0.288 20 G HA3 0.694 4.655 3.960 0.002 0.000 0.288 20 G C -0.949 173.403 174.900 -0.913 0.000 1.399 20 G CA -0.628 44.022 45.100 -0.751 0.000 0.859 20 G HN 0.372 8.662 8.290 0.000 0.000 0.479 21 T N -2.908 111.504 114.554 -0.237 0.000 2.956 21 T HA 0.681 5.033 4.350 0.002 0.000 0.312 21 T C -1.448 173.433 174.700 0.302 0.000 1.151 21 T CA -0.714 61.416 62.100 0.050 0.000 1.024 21 T CB 1.883 70.763 68.868 0.020 0.000 1.140 21 T HN 0.904 9.144 8.240 0.000 0.000 0.473 22 V N 2.764 122.874 119.914 0.327 0.000 2.612 22 V HA 0.465 4.587 4.120 0.002 0.000 0.301 22 V C -0.243 175.950 176.094 0.164 0.000 1.059 22 V CA -1.028 61.350 62.300 0.130 0.000 0.886 22 V CB 1.385 32.930 31.823 -0.464 0.000 1.007 22 V HN 1.078 9.268 8.190 0.000 0.000 0.426 23 N N 3.853 122.650 118.700 0.161 0.000 2.716 23 N HA -0.219 4.522 4.740 0.002 0.000 0.250 23 N C 1.199 176.802 175.510 0.154 0.000 1.033 23 N CA 2.016 55.157 53.050 0.151 0.000 0.727 23 N CB -0.915 37.660 38.487 0.147 0.000 0.950 23 N HN 1.561 9.941 8.380 0.000 0.000 0.541 24 G N -1.709 107.179 108.800 0.145 0.000 2.225 24 G HA2 -0.375 3.587 3.960 0.002 0.000 0.254 24 G HA3 -0.375 3.587 3.960 0.002 0.000 0.254 24 G C -0.075 174.930 174.900 0.175 0.000 0.988 24 G CA 0.595 45.774 45.100 0.130 0.000 0.625 24 G HN 0.853 9.143 8.290 0.000 0.000 0.527 25 H N 2.089 121.259 119.070 0.166 0.000 2.668 25 H HA 0.552 5.109 4.556 0.002 0.000 0.303 25 H C 0.636 176.143 175.328 0.299 0.000 1.074 25 H CA 0.192 56.377 56.048 0.228 0.000 1.406 25 H CB 0.459 30.398 29.762 0.294 0.000 1.442 25 H HN 0.631 8.911 8.280 0.000 0.000 0.482 26 E N 4.930 125.024 120.200 -0.175 0.000 2.283 26 E HA 0.440 4.791 4.350 0.002 0.000 0.271 26 E C -1.142 175.452 176.600 -0.010 0.000 1.031 26 E CA -0.867 55.472 56.400 -0.101 0.000 0.868 26 E CB 1.566 31.190 29.700 -0.126 0.000 1.094 26 E HN 0.466 8.826 8.360 0.000 0.000 0.401 27 F N -1.741 118.221 119.950 0.020 0.000 2.713 27 F HA 0.591 5.119 4.527 0.001 0.000 0.311 27 F C -1.357 174.498 175.800 0.093 0.000 1.141 27 F CA -1.123 56.926 58.000 0.082 0.000 0.939 27 F CB 1.522 40.647 39.000 0.208 0.000 1.325 27 F HN 0.418 8.718 8.300 0.000 0.000 0.453 28 E N 1.869 122.246 120.200 0.294 0.000 2.272 28 E HA 0.712 5.063 4.350 0.002 0.000 0.269 28 E C -1.488 175.306 176.600 0.324 0.000 0.877 28 E CA -0.791 55.733 56.400 0.206 0.000 0.755 28 E CB 3.253 33.021 29.700 0.113 0.000 1.192 28 E HN 0.616 8.976 8.360 0.000 0.000 0.422 29 I N 1.885 122.658 120.570 0.339 0.000 2.647 29 I HA 0.340 4.512 4.170 0.002 0.000 0.295 29 I C -0.485 175.792 176.117 0.267 0.000 1.078 29 I CA -0.624 60.887 61.300 0.351 0.000 1.048 29 I CB 2.096 40.413 38.000 0.529 0.000 1.239 29 I HN 0.363 8.573 8.210 0.000 0.000 0.421 30 E N 3.219 123.528 120.200 0.181 0.000 2.288 30 E HA 0.769 5.121 4.350 0.002 0.000 0.268 30 E C -0.597 176.050 176.600 0.078 0.000 0.885 30 E CA -0.805 55.679 56.400 0.139 0.000 0.767 30 E CB 3.133 32.898 29.700 0.107 0.000 1.220 30 E HN 0.811 9.171 8.360 0.000 0.000 0.427 31 G N 1.100 109.948 108.800 0.079 0.000 2.606 31 G HA2 0.552 4.514 3.960 0.002 0.000 0.300 31 G HA3 0.552 4.514 3.960 0.002 0.000 0.300 31 G C -1.679 173.231 174.900 0.018 0.000 1.360 31 G CA -0.770 44.341 45.100 0.018 0.000 0.783 31 G HN 0.535 8.825 8.290 0.000 0.000 0.484 32 E N -1.241 118.909 120.200 -0.084 0.000 2.352 32 E HA 0.673 5.025 4.350 0.002 0.000 0.280 32 E C -0.359 175.959 176.600 -0.470 0.000 0.930 32 E CA -1.064 55.200 56.400 -0.228 0.000 0.765 32 E CB 2.085 31.698 29.700 -0.145 0.000 1.219 32 E HN 1.078 9.438 8.360 0.000 0.000 0.434 33 G N 1.009 109.162 108.800 -1.078 0.000 2.866 33 G HA2 0.715 4.676 3.960 0.002 0.000 0.289 33 G HA3 0.715 4.676 3.960 0.002 0.000 0.289 33 G C -1.406 172.946 174.900 -0.914 0.000 1.396 33 G CA -0.628 43.769 45.100 -1.173 0.000 0.848 33 G HN 0.795 9.085 8.290 0.000 0.000 0.515 34 E N -2.143 117.770 120.200 -0.478 0.000 2.416 34 E HA 0.669 5.021 4.350 0.002 0.000 0.280 34 E C -0.459 176.076 176.600 -0.109 0.000 1.055 34 E CA -0.748 55.522 56.400 -0.217 0.000 0.825 34 E CB 1.490 31.129 29.700 -0.103 0.000 1.312 34 E HN 1.598 9.958 8.360 0.000 0.000 0.452 35 G N 0.247 109.043 108.800 -0.006 0.000 2.340 35 G HA2 0.432 4.393 3.960 0.002 0.000 0.299 35 G HA3 0.432 4.393 3.960 0.002 0.000 0.299 35 G C -1.625 173.537 174.900 0.437 0.000 1.291 35 G CA -1.099 44.111 45.100 0.182 0.000 0.841 35 G HN 0.381 8.671 8.290 0.000 0.000 0.500 36 R N 0.943 121.737 120.500 0.489 0.000 2.363 36 R HA 0.329 4.671 4.340 0.002 0.000 0.297 36 R C -2.065 174.431 176.300 0.326 0.000 1.208 36 R CA -1.570 54.782 56.100 0.420 0.000 1.121 36 R CB 2.403 32.949 30.300 0.409 0.000 1.124 36 R HN 0.191 8.461 8.270 0.000 0.000 0.561 37 P HA -0.217 4.203 4.420 0.000 0.000 0.218 37 P C 0.263 177.364 177.300 -0.332 0.000 1.154 37 P CA 1.562 64.488 63.100 -0.289 0.000 0.872 37 P CB 0.115 31.430 31.700 -0.641 0.000 0.790 38 Y N -1.238 119.108 120.300 0.075 0.000 2.511 38 Y HA 0.076 4.627 4.550 0.002 0.000 0.279 38 Y C 1.933 177.866 175.900 0.056 0.000 1.157 38 Y CA 0.535 58.671 58.100 0.060 0.000 1.300 38 Y CB -0.484 38.011 38.460 0.058 0.000 1.052 38 Y HN 0.081 8.361 8.280 0.000 0.000 0.529 39 E N -0.978 119.322 120.200 0.167 0.000 2.473 39 E HA 0.202 4.553 4.350 0.002 0.000 0.204 39 E C 1.290 177.786 176.600 -0.173 0.000 0.994 39 E CA 0.425 56.878 56.400 0.089 0.000 0.945 39 E CB 0.529 30.379 29.700 0.249 0.000 0.990 39 E HN 0.387 8.747 8.360 0.000 0.000 0.493 40 G N 2.313 111.040 108.800 -0.122 0.000 2.149 40 G HA2 -0.203 3.759 3.960 0.002 0.000 0.235 40 G HA3 -0.203 3.759 3.960 0.002 0.000 0.235 40 G C -0.344 174.357 174.900 -0.332 0.000 1.018 40 G CA -0.056 44.911 45.100 -0.221 0.000 0.728 40 G HN 0.280 8.570 8.290 0.000 0.000 0.508 41 H N -0.101 119.040 119.070 0.119 0.000 2.600 41 H HA 0.605 5.162 4.556 0.002 0.000 0.357 41 H C 0.176 175.520 175.328 0.026 0.000 1.106 41 H CA -0.096 56.000 56.048 0.080 0.000 1.193 41 H CB 1.886 31.796 29.762 0.247 0.000 1.594 41 H HN 0.686 8.966 8.280 0.000 0.000 0.526 42 N N -0.143 118.543 118.700 -0.023 0.000 2.446 42 N HA 0.353 5.095 4.740 0.002 0.000 0.272 42 N C -1.234 174.252 175.510 -0.041 0.000 1.127 42 N CA -0.749 52.204 53.050 -0.161 0.000 0.896 42 N CB 2.160 40.251 38.487 -0.660 0.000 1.658 42 N HN 0.503 8.883 8.380 0.000 0.000 0.483 43 T N -1.552 113.025 114.554 0.038 0.000 2.930 43 T HA 0.811 5.162 4.350 0.002 0.000 0.290 43 T C -0.996 173.723 174.700 0.032 0.000 1.052 43 T CA -0.872 61.291 62.100 0.106 0.000 1.017 43 T CB 1.671 70.631 68.868 0.153 0.000 1.137 43 T HN 0.769 9.009 8.240 0.000 0.000 0.511 44 V N 0.531 120.489 119.914 0.073 0.000 2.969 44 V HA 0.650 4.771 4.120 0.002 0.000 0.304 44 V C -1.978 174.122 176.094 0.011 0.000 1.192 44 V CA -0.903 61.405 62.300 0.015 0.000 0.962 44 V CB 2.234 34.213 31.823 0.260 0.000 1.045 44 V HN 1.044 9.234 8.190 0.000 0.000 0.428 45 K N 6.921 127.285 120.400 -0.059 0.000 2.413 45 K HA 0.704 5.025 4.320 0.002 0.000 0.257 45 K C -1.515 175.037 176.600 -0.080 0.000 0.946 45 K CA -0.712 55.538 56.287 -0.062 0.000 0.823 45 K CB 1.861 34.321 32.500 -0.068 0.000 1.109 45 K HN 0.364 8.614 8.250 0.000 0.000 0.427 46 L N 2.040 123.204 121.223 -0.098 0.000 2.319 46 L HA 0.567 4.909 4.340 0.002 0.000 0.267 46 L C -0.339 176.494 176.870 -0.061 0.000 1.011 46 L CA -0.710 54.074 54.840 -0.094 0.000 0.818 46 L CB 1.374 43.377 42.059 -0.094 0.000 1.316 46 L HN 0.663 8.893 8.230 0.000 0.000 0.432 47 K N 0.683 121.091 120.400 0.013 0.000 2.535 47 K HA 0.468 4.790 4.320 0.002 0.000 0.250 47 K C -1.550 175.120 176.600 0.117 0.000 0.948 47 K CA -0.517 55.788 56.287 0.030 0.000 0.796 47 K CB 2.233 34.743 32.500 0.017 0.000 1.216 47 K HN 0.309 8.559 8.250 0.000 0.000 0.432 48 V N 4.719 124.714 119.914 0.136 0.000 2.381 48 V HA 0.004 4.125 4.120 0.002 0.000 0.257 48 V C 1.401 177.583 176.094 0.146 0.000 1.057 48 V CA 0.390 62.810 62.300 0.200 0.000 1.013 48 V CB 0.415 32.351 31.823 0.188 0.000 1.069 48 V HN 1.013 9.203 8.190 0.000 0.000 0.484 49 T N 1.495 116.142 114.554 0.155 0.000 3.067 49 T HA 0.121 4.472 4.350 0.002 0.000 0.257 49 T C 0.534 175.303 174.700 0.114 0.000 1.105 49 T CA 0.218 62.386 62.100 0.114 0.000 1.104 49 T CB 0.257 69.187 68.868 0.103 0.000 0.925 49 T HN 0.506 8.746 8.240 0.000 0.000 0.498 50 K N -0.502 119.990 120.400 0.153 0.000 2.543 50 K HA 0.476 4.797 4.320 0.002 0.000 0.255 50 K C 0.248 176.967 176.600 0.200 0.000 0.934 50 K CA -0.071 56.299 56.287 0.139 0.000 0.810 50 K CB 1.235 33.797 32.500 0.104 0.000 1.315 50 K HN 0.171 8.421 8.250 0.000 0.000 0.433 51 G N 1.634 110.535 108.800 0.169 0.000 2.157 51 G HA2 -0.196 3.765 3.960 0.002 0.000 0.248 51 G HA3 -0.196 3.765 3.960 0.002 0.000 0.248 51 G C 0.228 175.326 174.900 0.330 0.000 0.979 51 G CA -0.079 45.168 45.100 0.246 0.000 0.650 51 G HN 0.879 9.169 8.290 0.000 0.000 0.529 52 G N 0.370 109.282 108.800 0.188 0.000 2.448 52 G HA2 0.706 4.667 3.960 0.002 0.000 0.285 52 G HA3 0.706 4.667 3.960 0.002 0.000 0.285 52 G C -1.271 173.675 174.900 0.077 0.000 1.176 52 G CA -0.468 44.697 45.100 0.108 0.000 0.852 52 G HN 0.334 8.624 8.290 0.000 0.000 0.530 53 P HA 0.233 4.653 4.420 0.000 0.000 0.276 53 P C -0.028 177.198 177.300 -0.124 0.000 1.230 53 P CA -0.389 62.692 63.100 -0.032 0.000 0.776 53 P CB 1.312 32.991 31.700 -0.036 0.000 0.888 54 L N 5.013 126.092 121.223 -0.240 0.000 2.490 54 L HA 0.085 4.426 4.340 0.002 0.000 0.274 54 L C -1.053 175.454 176.870 -0.605 0.000 1.201 54 L CA -1.208 53.283 54.840 -0.582 0.000 0.869 54 L CB 0.066 41.517 42.059 -1.013 0.000 1.123 54 L HN 0.331 8.561 8.230 0.000 0.000 0.484 55 P HA 0.089 4.509 4.420 0.000 0.000 0.254 55 P C -0.785 176.390 177.300 -0.209 0.000 1.494 55 P CA 0.194 63.082 63.100 -0.354 0.000 0.961 55 P CB -0.142 31.366 31.700 -0.319 0.000 1.493 56 F N -2.568 117.223 119.950 -0.265 0.000 2.685 56 F HA 0.786 5.314 4.527 0.002 0.000 0.315 56 F C -0.766 174.862 175.800 -0.287 0.000 1.126 56 F CA -2.391 55.438 58.000 -0.285 0.000 0.950 56 F CB 0.342 39.140 39.000 -0.337 0.000 1.360 56 F HN -0.197 8.103 8.300 0.000 0.000 0.469 57 A N 2.527 125.328 122.820 -0.033 0.000 2.548 57 A HA 0.030 4.351 4.320 0.002 0.000 0.247 57 A C 0.762 178.325 177.584 -0.035 0.000 1.067 57 A CA -0.075 51.883 52.037 -0.131 0.000 0.757 57 A CB -0.352 18.569 19.000 -0.131 0.000 0.996 57 A HN 1.069 9.219 8.150 0.000 0.000 0.504 58 W N 2.868 123.956 121.300 -0.354 0.000 2.374 58 W HA -0.168 4.493 4.660 0.002 0.000 0.288 58 W C 0.480 177.034 176.519 0.059 0.000 1.218 58 W CA 1.986 59.228 57.345 -0.171 0.000 1.245 58 W CB -0.167 29.161 29.460 -0.220 0.000 1.126 58 W HN 0.852 9.032 8.180 0.000 0.000 0.545 59 D N 1.314 121.776 120.400 0.103 0.000 2.172 59 D HA -0.265 4.376 4.640 0.002 0.000 0.196 59 D C 2.006 178.494 176.300 0.315 0.000 0.999 59 D CA 2.376 56.462 54.000 0.144 0.000 0.856 59 D CB -0.740 39.967 40.800 -0.155 0.000 0.934 59 D HN 0.510 8.880 8.370 0.000 0.000 0.453 60 I N -2.220 118.494 120.570 0.240 0.000 2.756 60 I HA -0.115 4.056 4.170 0.002 0.000 0.262 60 I C 1.785 178.109 176.117 0.345 0.000 1.225 60 I CA 0.887 62.471 61.300 0.473 0.000 1.472 60 I CB -0.228 37.976 38.000 0.339 0.000 1.094 60 I HN -0.078 8.132 8.210 0.000 0.000 0.454 61 L N 0.945 122.142 121.223 -0.043 0.000 2.463 61 L HA 0.053 4.394 4.340 0.002 0.000 0.219 61 L C 2.840 179.595 176.870 -0.192 0.000 1.088 61 L CA 0.799 55.438 54.840 -0.334 0.000 0.849 61 L CB -0.404 41.194 42.059 -0.768 0.000 1.012 61 L HN 0.352 8.582 8.230 0.000 0.000 0.468 62 S N 0.952 116.702 115.700 0.082 0.000 2.374 62 S HA -0.105 4.366 4.470 0.002 0.000 0.227 62 S C -0.653 174.153 174.600 0.342 0.000 1.037 62 S CA 1.079 59.540 58.200 0.436 0.000 1.024 62 S CB -1.839 61.742 63.200 0.635 0.000 0.861 62 S HN 0.234 8.544 8.310 0.000 0.000 0.456 63 P HA 0.127 4.547 4.420 0.000 0.000 0.242 63 P C 0.798 178.153 177.300 0.092 0.000 1.197 63 P CA 0.562 63.717 63.100 0.093 0.000 0.765 63 P CB -0.006 31.704 31.700 0.018 0.000 0.936 64 Q N -1.747 118.094 119.800 0.067 0.000 2.356 64 Q HA 0.198 4.540 4.340 0.002 0.000 0.205 64 Q C 0.580 176.618 176.000 0.062 0.000 0.901 64 Q CA 0.256 56.136 55.803 0.129 0.000 0.938 64 Q CB -0.136 28.603 28.738 0.000 0.000 1.081 64 Q HN 0.335 8.605 8.270 0.000 0.000 0.517 70 K N 0.725 121.065 120.400 -0.100 0.000 2.555 70 K HA 0.143 4.465 4.320 0.002 0.000 0.193 70 K C 1.548 178.075 176.600 -0.122 0.000 1.032 70 K CA 0.272 56.474 56.287 -0.143 0.000 1.004 70 K CB -0.123 32.168 32.500 -0.348 0.000 0.804 70 K HN 0.448 8.698 8.250 0.000 0.000 0.496 71 V N 0.251 120.125 119.914 -0.065 0.000 3.380 71 V HA -0.113 4.008 4.120 0.002 0.000 0.268 71 V C 0.620 176.502 176.094 -0.354 0.000 1.168 71 V CA 0.905 63.068 62.300 -0.229 0.000 1.156 71 V CB -0.408 31.182 31.823 -0.388 0.000 0.785 71 V HN 0.206 8.396 8.190 0.000 0.000 0.487 72 Y N -0.752 119.438 120.300 -0.183 0.000 2.493 72 Y HA 0.344 4.896 4.550 0.002 0.000 0.275 72 Y C 0.847 176.668 175.900 -0.131 0.000 1.183 72 Y CA -0.281 57.733 58.100 -0.143 0.000 1.258 72 Y CB 0.317 38.729 38.460 -0.080 0.000 1.108 72 Y HN 0.012 8.293 8.280 0.000 0.000 0.521 73 V N 1.895 121.806 119.914 -0.006 0.000 2.508 73 V HA 0.009 4.130 4.120 0.002 0.000 0.281 73 V C 0.364 176.449 176.094 -0.015 0.000 1.041 73 V CA -0.981 61.290 62.300 -0.048 0.000 1.016 73 V CB 0.986 32.778 31.823 -0.053 0.000 0.984 73 V HN 0.135 8.325 8.190 0.000 0.000 0.478 74 K N 4.069 124.406 120.400 -0.104 0.000 2.379 74 K HA 0.249 4.570 4.320 0.002 0.000 0.284 74 K C -0.797 175.718 176.600 -0.141 0.000 1.044 74 K CA -0.208 56.045 56.287 -0.056 0.000 0.974 74 K CB 0.213 32.669 32.500 -0.073 0.000 0.962 74 K HN 0.790 9.040 8.250 0.000 0.000 0.474 75 H N 3.336 122.384 119.070 -0.035 0.000 2.572 75 H HA 0.343 4.900 4.556 0.002 0.000 0.359 75 H C -2.257 173.047 175.328 -0.040 0.000 1.134 75 H CA -1.637 54.379 56.048 -0.054 0.000 1.187 75 H CB 1.547 31.257 29.762 -0.086 0.000 1.597 75 H HN 0.576 8.856 8.280 0.000 0.000 0.524 76 P HA 0.098 4.518 4.420 0.000 0.000 0.272 76 P C 0.270 177.587 177.300 0.028 0.000 1.223 76 P CA -0.184 62.922 63.100 0.011 0.000 0.784 76 P CB 0.906 32.584 31.700 -0.037 0.000 0.923 77 A N 2.415 125.256 122.820 0.035 0.000 1.978 77 A HA -0.201 4.121 4.320 0.002 0.000 0.220 77 A C 1.558 179.154 177.584 0.021 0.000 1.170 77 A CA 2.006 54.062 52.037 0.031 0.000 0.636 77 A CB -1.071 17.948 19.000 0.031 0.000 0.810 77 A HN 0.705 8.855 8.150 0.000 0.000 0.448 78 D N -0.810 119.609 120.400 0.032 0.000 2.349 78 D HA 0.063 4.704 4.640 0.002 0.000 0.224 78 D C 0.305 176.617 176.300 0.020 0.000 1.029 78 D CA 0.132 54.163 54.000 0.052 0.000 0.879 78 D CB -0.219 40.652 40.800 0.118 0.000 0.906 78 D HN 0.454 8.824 8.370 0.000 0.000 0.528 79 I N 2.405 122.936 120.570 -0.064 0.000 2.382 79 I HA 0.203 4.375 4.170 0.002 0.000 0.285 79 I C -2.315 173.692 176.117 -0.182 0.000 1.007 79 I CA -2.383 58.806 61.300 -0.185 0.000 1.142 79 I CB 1.962 39.746 38.000 -0.361 0.000 1.289 79 I HN -0.310 7.900 8.210 0.000 0.000 0.453 80 P HA -0.072 4.348 4.420 0.000 0.000 0.261 80 P C -0.544 176.583 177.300 -0.289 0.000 1.183 80 P CA 0.067 63.069 63.100 -0.163 0.000 0.761 80 P CB 0.806 32.447 31.700 -0.098 0.000 0.785 81 D N 2.969 123.178 120.400 -0.318 0.000 2.558 81 D HA -0.025 4.616 4.640 0.002 0.000 0.221 81 D C 1.177 177.293 176.300 -0.307 0.000 1.143 81 D CA -0.569 53.099 54.000 -0.552 0.000 1.010 81 D CB -0.445 40.087 40.800 -0.446 0.000 1.068 81 D HN 0.289 8.659 8.370 0.000 0.000 0.511 82 Y N 3.288 123.360 120.300 -0.380 0.000 2.062 82 Y HA -0.346 4.206 4.550 0.002 0.000 0.276 82 Y C 1.820 177.530 175.900 -0.318 0.000 1.189 82 Y CA 2.060 59.990 58.100 -0.282 0.000 1.130 82 Y CB 0.162 38.470 38.460 -0.254 0.000 0.959 82 Y HN 0.196 8.476 8.280 0.000 0.000 0.499 83 K N -0.204 119.936 120.400 -0.434 0.000 2.097 83 K HA -0.163 4.158 4.320 0.002 0.000 0.206 83 K C 2.132 178.578 176.600 -0.257 0.000 1.049 83 K CA 1.698 57.579 56.287 -0.676 0.000 0.933 83 K CB -0.138 31.854 32.500 -0.847 0.000 0.717 83 K HN 0.334 8.584 8.250 0.000 0.000 0.442 84 K N 0.637 120.941 120.400 -0.159 0.000 2.103 84 K HA -0.011 4.310 4.320 0.002 0.000 0.204 84 K C 1.967 178.629 176.600 0.102 0.000 1.052 84 K CA 0.786 57.093 56.287 0.034 0.000 0.945 84 K CB 0.019 32.468 32.500 -0.085 0.000 0.722 84 K HN 0.081 8.331 8.250 0.000 0.000 0.443 85 L N 1.228 122.422 121.223 -0.049 0.000 2.275 85 L HA -0.132 4.209 4.340 0.002 0.000 0.215 85 L C 2.449 179.277 176.870 -0.070 0.000 1.119 85 L CA 0.981 55.796 54.840 -0.042 0.000 0.790 85 L CB -0.590 41.419 42.059 -0.082 0.000 0.919 85 L HN 0.218 8.448 8.230 0.000 0.000 0.443 86 S N -0.478 115.112 115.700 -0.185 0.000 2.447 86 S HA -0.057 4.414 4.470 0.002 0.000 0.233 86 S C 0.724 175.196 174.600 -0.213 0.000 1.006 86 S CA 0.143 58.177 58.200 -0.277 0.000 0.957 86 S CB -0.499 62.435 63.200 -0.444 0.000 0.773 86 S HN 0.144 8.454 8.310 0.000 0.000 0.507 87 F N 2.719 122.693 119.950 0.041 0.000 2.375 87 F HA 0.379 4.907 4.527 0.002 0.000 0.313 87 F C -0.636 175.191 175.800 0.045 0.000 1.176 87 F CA -2.020 56.034 58.000 0.090 0.000 1.142 87 F CB 0.276 39.374 39.000 0.164 0.000 1.275 87 F HN -0.082 8.218 8.300 0.000 0.000 0.544 88 P HA -0.168 4.252 4.420 0.000 0.000 0.223 88 P C 1.086 178.524 177.300 0.229 0.000 1.151 88 P CA 1.318 64.604 63.100 0.309 0.000 0.787 88 P CB 0.024 31.820 31.700 0.161 0.000 0.788 89 E N 0.497 120.731 120.200 0.057 0.000 2.077 89 E HA 0.011 4.362 4.350 0.002 0.000 0.193 89 E C 1.026 177.545 176.600 -0.135 0.000 0.989 89 E CA 1.207 57.597 56.400 -0.017 0.000 0.800 89 E CB -0.348 29.326 29.700 -0.045 0.000 0.746 89 E HN 0.258 8.618 8.360 0.000 0.000 0.452 90 G N -0.793 107.733 108.800 -0.457 0.000 2.526 90 G HA2 -0.045 3.916 3.960 0.002 0.000 0.250 90 G HA3 -0.045 3.916 3.960 0.002 0.000 0.250 90 G C -0.600 174.051 174.900 -0.415 0.000 1.289 90 G CA -0.415 44.125 45.100 -0.933 0.000 0.947 90 G HN 0.448 8.738 8.290 0.000 0.000 0.517 91 F N -1.617 118.060 119.950 -0.456 0.000 2.685 91 F HA 0.925 5.454 4.527 0.003 0.000 0.315 91 F C -0.589 175.183 175.800 -0.048 0.000 1.126 91 F CA -1.524 56.348 58.000 -0.213 0.000 0.950 91 F CB 1.294 40.174 39.000 -0.199 0.000 1.360 91 F HN 0.644 8.944 8.300 0.000 0.000 0.469 92 K N 1.513 121.949 120.400 0.060 0.000 2.328 92 K HA 0.521 4.842 4.320 0.002 0.000 0.246 92 K C -1.706 175.045 176.600 0.251 0.000 0.955 92 K CA -0.749 55.507 56.287 -0.050 0.000 0.817 92 K CB 2.662 35.125 32.500 -0.063 0.000 1.208 92 K HN 0.847 9.097 8.250 0.000 0.000 0.432 93 W N 1.286 122.592 121.300 0.009 0.000 3.138 93 W HA 0.524 5.185 4.660 0.002 0.000 0.331 93 W C -1.156 175.311 176.519 -0.088 0.000 1.166 93 W CA -0.605 56.760 57.345 0.033 0.000 1.212 93 W CB 0.960 30.539 29.460 0.198 0.000 1.399 93 W HN 0.539 8.719 8.180 0.000 0.000 0.514 94 E N 2.026 122.307 120.200 0.136 0.000 2.359 94 E HA 0.701 5.052 4.350 0.002 0.000 0.266 94 E C -1.225 175.429 176.600 0.091 0.000 0.920 94 E CA -1.243 55.144 56.400 -0.021 0.000 0.788 94 E CB 3.652 33.295 29.700 -0.095 0.000 1.279 94 E HN 0.453 8.813 8.360 0.000 0.000 0.438 95 R N 0.434 120.938 120.500 0.006 0.000 2.664 95 R HA 0.457 4.798 4.340 0.002 0.000 0.266 95 R C -2.141 174.071 176.300 -0.146 0.000 1.046 95 R CA -0.484 55.593 56.100 -0.039 0.000 0.885 95 R CB 1.649 32.007 30.300 0.096 0.000 1.254 95 R HN 0.326 8.596 8.270 0.000 0.000 0.465 96 V N 3.819 123.617 119.914 -0.194 0.000 2.540 96 V HA 0.535 4.656 4.120 0.002 0.000 0.302 96 V C -0.232 175.676 176.094 -0.310 0.000 1.035 96 V CA -0.685 61.488 62.300 -0.212 0.000 0.873 96 V CB 1.854 33.586 31.823 -0.152 0.000 0.992 96 V HN 0.710 8.900 8.190 0.000 0.000 0.428 97 M N 4.537 123.942 119.600 -0.326 0.000 2.085 97 M HA 0.469 4.950 4.480 0.002 0.000 0.309 97 M C -0.802 175.339 176.300 -0.264 0.000 0.947 97 M CA -0.374 54.646 55.300 -0.467 0.000 0.918 97 M CB 1.461 33.715 32.600 -0.577 0.000 1.504 97 M HN 0.553 8.843 8.290 0.000 0.000 0.420 98 N N 3.653 122.204 118.700 -0.249 0.000 2.462 98 N HA 0.374 5.115 4.740 0.002 0.000 0.242 98 N C -1.311 174.101 175.510 -0.163 0.000 1.010 98 N CA -0.008 52.974 53.050 -0.113 0.000 0.939 98 N CB 0.805 39.248 38.487 -0.072 0.000 1.127 98 N HN 0.372 8.752 8.380 0.000 0.000 0.509 99 F N 0.901 120.812 119.950 -0.063 0.000 2.384 99 F HA 0.122 4.651 4.527 0.002 0.000 0.338 99 F C 2.080 177.840 175.800 -0.066 0.000 1.103 99 F CA -0.805 57.148 58.000 -0.079 0.000 1.157 99 F CB 0.964 39.977 39.000 0.021 0.000 1.167 99 F HN 0.475 8.775 8.300 0.000 0.000 0.529 100 E N 0.016 120.248 120.200 0.053 0.000 2.267 100 E HA -0.229 4.122 4.350 0.002 0.000 0.197 100 E C 0.437 177.127 176.600 0.150 0.000 0.998 100 E CA 1.562 58.012 56.400 0.083 0.000 0.830 100 E CB -0.392 29.347 29.700 0.064 0.000 0.751 100 E HN 0.667 9.027 8.360 0.000 0.000 0.491 101 D N -0.653 119.897 120.400 0.250 0.000 2.388 101 D HA 0.150 4.791 4.640 0.002 0.000 0.221 101 D C 1.224 177.588 176.300 0.106 0.000 1.133 101 D CA 0.260 54.383 54.000 0.206 0.000 0.831 101 D CB 0.579 41.551 40.800 0.286 0.000 0.962 101 D HN 0.331 8.701 8.370 0.000 0.000 0.502 102 G N -0.570 108.269 108.800 0.065 0.000 2.254 102 G HA2 -0.174 3.787 3.960 0.002 0.000 0.225 102 G HA3 -0.174 3.787 3.960 0.002 0.000 0.225 102 G C 0.761 175.565 174.900 -0.160 0.000 1.003 102 G CA -0.141 44.942 45.100 -0.029 0.000 0.622 102 G HN 0.766 9.056 8.290 0.000 0.000 0.507 103 G N -0.273 108.344 108.800 -0.305 0.000 2.391 103 G HA2 0.524 4.485 3.960 0.002 0.000 0.234 103 G HA3 0.524 4.485 3.960 0.002 0.000 0.234 103 G C -0.271 174.382 174.900 -0.412 0.000 1.284 103 G CA 0.848 45.353 45.100 -0.992 0.000 0.873 103 G HN 1.203 9.493 8.290 0.000 0.000 0.549 104 V N 2.219 121.853 119.914 -0.467 0.000 2.733 104 V HA 0.485 4.606 4.120 0.002 0.000 0.306 104 V C -0.400 175.623 176.094 -0.118 0.000 1.084 104 V CA -0.643 61.582 62.300 -0.126 0.000 0.905 104 V CB 2.066 33.812 31.823 -0.128 0.000 1.010 104 V HN 0.634 8.824 8.190 0.000 0.000 0.424 105 V N 3.187 123.079 119.914 -0.037 0.000 2.789 105 V HA 0.770 4.891 4.120 0.002 0.000 0.311 105 V C -0.063 175.860 176.094 -0.285 0.000 1.073 105 V CA -0.468 61.703 62.300 -0.215 0.000 0.921 105 V CB 2.596 34.255 31.823 -0.272 0.000 1.009 105 V HN 1.025 9.215 8.190 0.000 0.000 0.426 106 T N 1.153 115.499 114.554 -0.347 0.000 2.863 106 T HA 0.873 5.225 4.350 0.002 0.000 0.285 106 T C -0.920 173.580 174.700 -0.333 0.000 1.009 106 T CA -0.729 61.206 62.100 -0.276 0.000 0.989 106 T CB 1.795 70.547 68.868 -0.194 0.000 1.004 106 T HN 0.400 8.640 8.240 0.000 0.000 0.455 107 V N 1.595 121.356 119.914 -0.256 0.000 2.789 107 V HA 0.808 4.929 4.120 0.002 0.000 0.311 107 V C -0.048 175.856 176.094 -0.316 0.000 1.073 107 V CA -0.773 61.376 62.300 -0.252 0.000 0.921 107 V CB 2.053 33.789 31.823 -0.144 0.000 1.009 107 V HN 1.157 9.347 8.190 0.000 0.000 0.426 108 T N 3.456 117.782 114.554 -0.380 0.000 2.886 108 T HA 0.572 4.924 4.350 0.002 0.000 0.292 108 T C -1.264 173.081 174.700 -0.592 0.000 1.012 108 T CA -0.338 61.504 62.100 -0.430 0.000 0.982 108 T CB 1.609 70.322 68.868 -0.259 0.000 1.018 108 T HN 0.773 9.013 8.240 0.000 0.000 0.451 109 Q N 3.010 122.325 119.800 -0.809 0.000 2.416 109 Q HA 0.355 4.696 4.340 0.002 0.000 0.281 109 Q C -2.105 173.550 176.000 -0.574 0.000 1.067 109 Q CA -0.615 54.691 55.803 -0.829 0.000 0.809 109 Q CB 2.562 30.369 28.738 -1.550 0.000 1.418 109 Q HN 0.790 9.060 8.270 0.000 0.000 0.411 110 D N 0.957 121.144 120.400 -0.356 0.000 2.505 110 D HA 0.455 5.096 4.640 0.002 0.000 0.249 110 D C -1.417 174.780 176.300 -0.172 0.000 1.082 110 D CA -0.157 53.698 54.000 -0.242 0.000 0.839 110 D CB 1.814 42.535 40.800 -0.131 0.000 1.317 110 D HN 0.378 8.748 8.370 0.000 0.000 0.497 111 S N 1.438 116.982 115.700 -0.260 0.000 2.552 111 S HA 0.574 5.046 4.470 0.002 0.000 0.314 111 S C -0.468 174.179 174.600 0.080 0.000 1.099 111 S CA -0.687 57.474 58.200 -0.065 0.000 1.070 111 S CB 1.368 64.271 63.200 -0.495 0.000 0.998 111 S HN 0.556 8.866 8.310 0.000 0.000 0.474 112 S N 2.421 118.320 115.700 0.331 0.000 2.667 112 S HA 0.837 5.309 4.470 0.002 0.000 0.292 112 S C -1.366 173.554 174.600 0.534 0.000 1.126 112 S CA -0.901 57.511 58.200 0.353 0.000 0.881 112 S CB 1.311 64.613 63.200 0.169 0.000 1.132 112 S HN 0.455 8.765 8.310 0.000 0.000 0.492 113 L N 1.211 122.688 121.223 0.422 0.000 2.356 113 L HA 0.662 5.004 4.340 0.002 0.000 0.277 113 L C -0.782 176.134 176.870 0.077 0.000 0.996 113 L CA -0.148 54.810 54.840 0.198 0.000 0.822 113 L CB 1.518 43.683 42.059 0.176 0.000 1.256 113 L HN 0.975 9.205 8.230 0.000 0.000 0.413 114 Q N 3.729 123.530 119.800 0.001 0.000 2.274 114 Q HA 0.332 4.673 4.340 0.002 0.000 0.268 114 Q C -1.010 174.969 176.000 -0.035 0.000 1.015 114 Q CA -0.467 55.338 55.803 0.002 0.000 0.775 114 Q CB 1.352 30.107 28.738 0.029 0.000 1.256 114 Q HN 0.763 9.033 8.270 0.000 0.000 0.442 115 D N 3.388 123.771 120.400 -0.029 0.000 2.701 115 D HA -0.224 4.417 4.640 0.002 0.000 0.235 115 D C 0.616 176.877 176.300 -0.065 0.000 1.155 115 D CA 1.720 55.700 54.000 -0.033 0.000 0.649 115 D CB -1.082 39.708 40.800 -0.017 0.000 1.050 115 D HN 1.125 9.495 8.370 0.000 0.000 0.425 116 G N -0.975 107.758 108.800 -0.112 0.000 2.168 116 G HA2 -0.353 3.609 3.960 0.002 0.000 0.263 116 G HA3 -0.353 3.609 3.960 0.002 0.000 0.263 116 G C 0.438 175.179 174.900 -0.265 0.000 0.977 116 G CA 0.528 45.521 45.100 -0.178 0.000 0.659 116 G HN 0.834 9.124 8.290 0.000 0.000 0.533 117 C N 0.490 119.653 119.300 -0.229 0.000 2.455 117 C HA 0.809 5.270 4.460 0.002 0.000 0.320 117 C C 0.359 175.229 174.990 -0.200 0.000 1.226 117 C CA -1.650 57.244 59.018 -0.205 0.000 1.569 117 C CB -0.086 27.612 27.740 -0.070 0.000 2.200 117 C HN 0.301 8.531 8.230 0.000 0.000 0.491 118 F N 5.770 125.687 119.950 -0.055 0.000 2.429 118 F HA 0.529 5.057 4.527 0.002 0.000 0.348 118 F C 0.710 176.428 175.800 -0.135 0.000 1.109 118 F CA -0.258 57.684 58.000 -0.096 0.000 1.232 118 F CB 0.541 39.423 39.000 -0.195 0.000 1.157 118 F HN 0.272 8.572 8.300 0.000 0.000 0.564 119 I N 4.262 124.932 120.570 0.167 0.000 2.418 119 I HA 0.226 4.397 4.170 0.002 0.000 0.287 119 I C -1.020 175.254 176.117 0.263 0.000 1.008 119 I CA -1.036 60.338 61.300 0.124 0.000 1.104 119 I CB 1.032 39.113 38.000 0.134 0.000 1.264 119 I HN 0.354 8.564 8.210 0.000 0.000 0.438 120 Y N 4.629 125.044 120.300 0.191 0.000 2.352 120 Y HA 0.496 5.048 4.550 0.003 0.000 0.339 120 Y C 0.357 176.320 175.900 0.105 0.000 0.992 120 Y CA -1.498 56.675 58.100 0.122 0.000 1.100 120 Y CB 1.649 40.200 38.460 0.151 0.000 1.192 120 Y HN 0.426 8.706 8.280 0.000 0.000 0.458 121 K N 3.226 123.733 120.400 0.179 0.000 2.413 121 K HA 0.760 5.081 4.320 0.002 0.000 0.257 121 K C -1.947 174.638 176.600 -0.025 0.000 0.946 121 K CA -0.537 55.801 56.287 0.085 0.000 0.823 121 K CB 1.214 33.735 32.500 0.035 0.000 1.109 121 K HN 0.493 8.743 8.250 0.000 0.000 0.427 122 V N 3.291 123.205 119.914 -0.001 0.000 2.735 122 V HA 0.496 4.618 4.120 0.002 0.000 0.310 122 V C -0.720 175.334 176.094 -0.066 0.000 1.061 122 V CA -1.022 61.217 62.300 -0.103 0.000 0.913 122 V CB 1.782 33.570 31.823 -0.059 0.000 1.005 122 V HN 0.724 8.914 8.190 0.000 0.000 0.428 123 K N 3.086 123.418 120.400 -0.112 0.000 2.324 123 K HA 0.682 5.003 4.320 0.002 0.000 0.253 123 K C -1.751 174.850 176.600 0.002 0.000 0.932 123 K CA -0.534 55.715 56.287 -0.063 0.000 0.799 123 K CB 2.684 35.128 32.500 -0.094 0.000 1.154 123 K HN 0.595 8.845 8.250 0.000 0.000 0.425 124 F N 3.821 123.675 119.950 -0.159 0.000 2.561 124 F HA 0.524 5.052 4.527 0.003 0.000 0.313 124 F C -1.439 174.299 175.800 -0.103 0.000 1.126 124 F CA -0.810 57.119 58.000 -0.117 0.000 0.918 124 F CB 1.027 39.987 39.000 -0.066 0.000 1.199 124 F HN 0.359 8.659 8.300 0.000 0.000 0.444 125 I N 5.358 125.813 120.570 -0.191 0.000 2.468 125 I HA 0.491 4.662 4.170 0.002 0.000 0.284 125 I C -0.166 175.817 176.117 -0.223 0.000 1.038 125 I CA -0.724 60.521 61.300 -0.093 0.000 1.083 125 I CB 1.864 39.807 38.000 -0.095 0.000 1.223 125 I HN 0.790 9.000 8.210 0.000 0.000 0.443 126 G N 5.937 114.741 108.800 0.007 0.000 2.478 126 G HA2 0.692 4.653 3.960 0.002 0.000 0.317 126 G HA3 0.692 4.653 3.960 0.002 0.000 0.317 126 G C -0.767 174.231 174.900 0.163 0.000 1.259 126 G CA -0.481 44.685 45.100 0.110 0.000 0.933 126 G HN 0.478 8.768 8.290 0.000 0.000 0.478 127 V N 0.323 120.243 119.914 0.009 0.000 3.160 127 V HA 0.770 4.891 4.120 0.002 0.000 0.310 127 V C 0.446 176.380 176.094 -0.267 0.000 1.181 127 V CA -1.069 61.206 62.300 -0.042 0.000 1.047 127 V CB 1.767 33.555 31.823 -0.058 0.000 1.068 127 V HN 0.803 8.993 8.190 0.000 0.000 0.441 128 N N -0.412 118.198 118.700 -0.150 0.000 2.747 128 N HA -0.191 4.551 4.740 0.002 0.000 0.249 128 N C -0.922 174.431 175.510 -0.263 0.000 1.107 128 N CA 0.943 53.881 53.050 -0.187 0.000 0.707 128 N CB -1.505 36.861 38.487 -0.202 0.000 1.054 128 N HN 0.730 9.110 8.380 0.000 0.000 0.555 129 F N 0.822 120.733 119.950 -0.065 0.000 2.420 129 F HA 0.374 4.903 4.527 0.002 0.000 0.352 129 F C -1.356 174.418 175.800 -0.043 0.000 1.108 129 F CA -1.836 56.117 58.000 -0.080 0.000 1.162 129 F CB 0.666 39.581 39.000 -0.142 0.000 1.118 129 F HN -0.072 8.228 8.300 0.000 0.000 0.510 130 P HA -0.017 4.403 4.420 0.000 0.000 0.264 130 P C 0.649 177.987 177.300 0.064 0.000 1.193 130 P CA 0.200 63.344 63.100 0.074 0.000 0.763 130 P CB 0.789 32.525 31.700 0.060 0.000 0.810 131 S N 1.658 117.385 115.700 0.044 0.000 2.440 131 S HA -0.182 4.290 4.470 0.002 0.000 0.238 131 S C 1.051 175.655 174.600 0.007 0.000 1.010 131 S CA 1.494 59.711 58.200 0.029 0.000 0.972 131 S CB -0.664 62.550 63.200 0.024 0.000 0.774 131 S HN 0.577 8.887 8.310 0.000 0.000 0.501 132 D N 0.539 120.942 120.400 0.004 0.000 2.440 132 D HA 0.282 4.924 4.640 0.002 0.000 0.216 132 D C 0.805 177.087 176.300 -0.029 0.000 1.150 132 D CA -0.046 53.947 54.000 -0.013 0.000 0.832 132 D CB -0.389 40.407 40.800 -0.006 0.000 0.992 132 D HN 0.413 8.783 8.370 0.000 0.000 0.502 133 G N 1.321 110.104 108.800 -0.028 0.000 2.580 133 G HA2 0.317 4.278 3.960 0.002 0.000 0.278 133 G HA3 0.317 4.278 3.960 0.002 0.000 0.278 133 G C -1.665 173.135 174.900 -0.165 0.000 1.212 133 G CA -1.136 43.921 45.100 -0.071 0.000 0.939 133 G HN -0.150 8.140 8.290 0.000 0.000 0.513 134 P HA -0.088 4.332 4.420 0.000 0.000 0.218 134 P C 1.943 179.047 177.300 -0.327 0.000 1.148 134 P CA 0.480 63.339 63.100 -0.402 0.000 0.822 134 P CB 0.151 31.384 31.700 -0.777 0.000 0.784 135 V N -1.018 118.701 119.914 -0.324 0.000 2.283 135 V HA -0.181 3.940 4.120 0.002 0.000 0.243 135 V C 2.178 178.153 176.094 -0.198 0.000 1.039 135 V CA 1.652 63.778 62.300 -0.290 0.000 1.016 135 V CB -0.985 30.521 31.823 -0.528 0.000 0.650 135 V HN 0.081 8.271 8.190 0.000 0.000 0.449 136 M N -0.551 118.961 119.600 -0.146 0.000 2.562 136 M HA 0.025 4.506 4.480 0.002 0.000 0.257 136 M C 1.704 177.956 176.300 -0.079 0.000 1.099 136 M CA 1.051 56.306 55.300 -0.077 0.000 1.099 136 M CB -0.755 31.828 32.600 -0.028 0.000 1.427 136 M HN 0.334 8.624 8.290 0.000 0.000 0.489 137 Q N 0.468 120.206 119.800 -0.103 0.000 2.282 137 Q HA 0.143 4.485 4.340 0.002 0.000 0.206 137 Q C -0.088 175.844 176.000 -0.113 0.000 0.878 137 Q CA 0.046 55.792 55.803 -0.095 0.000 0.944 137 Q CB 0.415 29.101 28.738 -0.087 0.000 1.100 137 Q HN 0.434 8.704 8.270 0.000 0.000 0.509 138 K N 1.023 121.338 120.400 -0.142 0.000 3.419 138 K HA -0.161 4.161 4.320 0.002 0.000 0.272 138 K C 0.187 176.700 176.600 -0.146 0.000 0.973 138 K CA 0.297 56.485 56.287 -0.166 0.000 0.749 138 K CB -0.521 31.873 32.500 -0.176 0.000 1.403 138 K HN -0.010 8.240 8.250 0.000 0.000 0.456 139 K N -0.037 120.273 120.400 -0.150 0.000 2.399 139 K HA 0.027 4.349 4.320 0.002 0.000 0.204 139 K C 0.750 177.276 176.600 -0.123 0.000 1.023 139 K CA 0.451 56.663 56.287 -0.125 0.000 1.127 139 K CB 0.757 33.182 32.500 -0.125 0.000 0.856 139 K HN 0.562 8.812 8.250 0.000 0.000 0.514 140 T N -1.843 112.627 114.554 -0.140 0.000 2.918 140 T HA 0.539 4.891 4.350 0.002 0.000 0.283 140 T C 0.638 175.278 174.700 -0.100 0.000 1.001 140 T CA -0.679 61.346 62.100 -0.124 0.000 1.041 140 T CB 1.305 70.084 68.868 -0.147 0.000 1.028 140 T HN -0.025 8.215 8.240 0.000 0.000 0.511 141 M N 1.581 121.135 119.600 -0.077 0.000 3.114 141 M HA 0.439 4.920 4.480 0.002 0.000 0.386 141 M C 0.580 176.880 176.300 -0.000 0.000 1.417 141 M CA -0.420 54.866 55.300 -0.024 0.000 0.785 141 M CB 0.643 33.239 32.600 -0.006 0.000 1.413 141 M HN 1.260 9.550 8.290 0.000 0.000 0.498 142 G N 0.164 108.933 108.800 -0.052 0.000 2.662 142 G HA2 -0.149 3.812 3.960 0.002 0.000 0.686 142 G HA3 -0.149 3.812 3.960 0.002 0.000 0.686 142 G C -1.440 173.432 174.900 -0.047 0.000 1.271 142 G CA -1.176 43.924 45.100 -0.001 0.000 0.816 142 G HN 0.454 8.744 8.290 0.000 0.000 0.608 143 W N 0.672 122.065 121.300 0.157 0.000 2.303 143 W HA 0.612 5.273 4.660 0.002 0.000 0.334 143 W C 0.867 177.450 176.519 0.108 0.000 1.197 143 W CA -0.565 56.856 57.345 0.127 0.000 1.262 143 W CB 0.731 30.242 29.460 0.084 0.000 1.153 143 W HN 0.514 8.694 8.180 0.000 0.000 0.596 144 E N 0.942 121.366 120.200 0.374 0.000 2.345 144 E HA 0.394 4.746 4.350 0.002 0.000 0.259 144 E C 0.017 176.724 176.600 0.177 0.000 1.117 144 E CA -0.349 56.195 56.400 0.239 0.000 0.913 144 E CB 0.939 30.761 29.700 0.203 0.000 1.057 144 E HN 0.482 8.842 8.360 0.000 0.000 0.432 145 A N 1.450 124.336 122.820 0.111 0.000 2.483 145 A HA 0.284 4.606 4.320 0.002 0.000 0.238 145 A C 0.374 177.957 177.584 -0.001 0.000 1.070 145 A CA 0.141 52.209 52.037 0.050 0.000 0.770 145 A CB 0.113 19.138 19.000 0.041 0.000 1.008 145 A HN 0.573 8.723 8.150 0.000 0.000 0.497 146 S N 0.171 115.832 115.700 -0.066 0.000 2.709 146 S HA 0.860 5.331 4.470 0.002 0.000 0.302 146 S C -0.536 173.998 174.600 -0.110 0.000 1.127 146 S CA -0.507 57.627 58.200 -0.110 0.000 0.905 146 S CB 1.859 64.925 63.200 -0.223 0.000 1.151 146 S HN 0.789 9.099 8.310 0.000 0.000 0.510 147 T N 1.205 115.700 114.554 -0.098 0.000 2.949 147 T HA 0.433 4.784 4.350 0.002 0.000 0.300 147 T C -1.159 173.518 174.700 -0.039 0.000 0.988 147 T CA -0.485 61.581 62.100 -0.058 0.000 0.993 147 T CB 1.252 70.103 68.868 -0.028 0.000 0.984 147 T HN 0.751 8.991 8.240 0.000 0.000 0.442 148 E N 2.665 122.812 120.200 -0.090 0.000 2.216 148 E HA 0.381 4.732 4.350 0.002 0.000 0.279 148 E C -0.242 176.222 176.600 -0.227 0.000 0.997 148 E CA -0.954 55.351 56.400 -0.158 0.000 0.817 148 E CB 0.811 30.377 29.700 -0.224 0.000 1.096 148 E HN 0.259 8.619 8.360 0.000 0.000 0.393 149 R N 5.250 125.570 120.500 -0.299 0.000 2.229 149 R HA 0.296 4.637 4.340 0.002 0.000 0.332 149 R C -1.491 174.479 176.300 -0.550 0.000 0.989 149 R CA -0.470 55.246 56.100 -0.641 0.000 0.842 149 R CB -0.164 29.920 30.300 -0.359 0.000 1.119 149 R HN 0.495 8.765 8.270 0.000 0.000 0.456 150 L N 5.588 126.354 121.223 -0.761 0.000 2.313 150 L HA 0.654 4.995 4.340 0.002 0.000 0.268 150 L C -0.805 175.825 176.870 -0.400 0.000 1.010 150 L CA -0.888 53.609 54.840 -0.572 0.000 0.814 150 L CB 1.428 43.113 42.059 -0.624 0.000 1.304 150 L HN 0.619 8.849 8.230 0.000 0.000 0.441 151 Y N -0.924 119.244 120.300 -0.221 0.000 2.620 151 Y HA 0.669 5.220 4.550 0.002 0.000 0.331 151 Y C -3.188 172.687 175.900 -0.043 0.000 1.173 151 Y CA -2.336 55.718 58.100 -0.077 0.000 1.076 151 Y CB 0.731 39.187 38.460 -0.007 0.000 1.336 151 Y HN 0.324 8.604 8.280 0.000 0.000 0.459 152 P HA 0.500 4.920 4.420 0.000 0.000 0.282 152 P C -1.260 176.096 177.300 0.094 0.000 1.249 152 P CA -0.316 62.759 63.100 -0.043 0.000 0.806 152 P CB 2.398 34.079 31.700 -0.031 0.000 0.984 153 R N 1.634 122.144 120.500 0.016 0.000 2.644 153 R HA 0.203 4.544 4.340 0.002 0.000 0.257 153 R C -1.039 175.273 176.300 0.020 0.000 1.082 153 R CA -0.303 55.844 56.100 0.080 0.000 0.927 153 R CB 0.615 31.036 30.300 0.200 0.000 1.258 153 R HN 0.329 8.599 8.270 0.000 0.000 0.459 154 D N 2.449 122.866 120.400 0.028 0.000 2.837 154 D HA -0.172 4.469 4.640 0.002 0.000 0.230 154 D C 0.816 177.122 176.300 0.010 0.000 1.152 154 D CA 2.476 56.486 54.000 0.017 0.000 0.736 154 D CB -0.819 39.991 40.800 0.015 0.000 1.084 154 D HN 1.047 9.417 8.370 0.000 0.000 0.429 155 G N -2.471 106.331 108.800 0.003 0.000 2.184 155 G HA2 -0.196 3.766 3.960 0.002 0.000 0.264 155 G HA3 -0.196 3.766 3.960 0.002 0.000 0.264 155 G C 0.526 175.423 174.900 -0.005 0.000 0.975 155 G CA 1.114 46.219 45.100 0.008 0.000 0.642 155 G HN 1.334 9.624 8.290 0.000 0.000 0.536 156 V N -3.076 116.803 119.914 -0.059 0.000 3.145 156 V HA 0.937 5.058 4.120 0.002 0.000 0.311 156 V C -0.033 175.871 176.094 -0.318 0.000 1.238 156 V CA -1.300 60.925 62.300 -0.125 0.000 1.066 156 V CB 1.935 33.764 31.823 0.010 0.000 1.144 156 V HN 0.827 9.017 8.190 0.000 0.000 0.465 157 L N 1.421 122.404 121.223 -0.400 0.000 2.307 157 L HA 0.709 5.050 4.340 0.002 0.000 0.284 157 L C -0.278 176.480 176.870 -0.187 0.000 1.023 157 L CA -0.065 54.554 54.840 -0.367 0.000 0.810 157 L CB 1.019 42.799 42.059 -0.465 0.000 1.231 157 L HN 0.856 9.086 8.230 0.000 0.000 0.423 158 K N 3.272 123.413 120.400 -0.431 0.000 2.385 158 K HA 0.917 5.238 4.320 0.002 0.000 0.248 158 K C -0.797 175.445 176.600 -0.596 0.000 0.955 158 K CA -0.994 54.982 56.287 -0.518 0.000 0.816 158 K CB 2.250 34.387 32.500 -0.606 0.000 1.250 158 K HN 0.786 9.036 8.250 0.000 0.000 0.434 159 G N 1.148 109.741 108.800 -0.346 0.000 2.720 159 G HA2 0.518 4.479 3.960 0.002 0.000 0.295 159 G HA3 0.518 4.479 3.960 0.002 0.000 0.295 159 G C -1.643 173.174 174.900 -0.138 0.000 1.437 159 G CA -0.486 44.474 45.100 -0.234 0.000 0.886 159 G HN 0.407 8.697 8.290 0.000 0.000 0.509 160 E N -0.603 119.530 120.200 -0.113 0.000 2.343 160 E HA 0.756 5.107 4.350 0.002 0.000 0.270 160 E C -0.637 175.866 176.600 -0.161 0.000 0.895 160 E CA -0.560 55.773 56.400 -0.112 0.000 0.767 160 E CB 2.788 32.428 29.700 -0.099 0.000 1.248 160 E HN 0.531 8.891 8.360 0.000 0.000 0.440 161 I N 0.464 120.922 120.570 -0.187 0.000 2.722 161 I HA 0.344 4.516 4.170 0.002 0.000 0.295 161 I C -0.943 175.011 176.117 -0.273 0.000 1.161 161 I CA -0.836 60.325 61.300 -0.232 0.000 1.032 161 I CB 2.108 39.919 38.000 -0.315 0.000 1.244 161 I HN 0.452 8.662 8.210 0.000 0.000 0.421 162 H N 4.627 123.646 119.070 -0.085 0.000 2.685 162 H HA 0.406 4.963 4.556 0.002 0.000 0.286 162 H C -0.762 174.505 175.328 -0.101 0.000 1.102 162 H CA -0.419 55.592 56.048 -0.062 0.000 1.254 162 H CB 0.918 30.660 29.762 -0.032 0.000 1.397 162 H HN 0.351 8.631 8.280 0.000 0.000 0.473 163 K N 1.663 122.051 120.400 -0.020 0.000 2.211 163 K HA 0.852 5.174 4.320 0.002 0.000 0.237 163 K C -0.856 175.852 176.600 0.179 0.000 1.002 163 K CA -1.078 55.193 56.287 -0.026 0.000 0.885 163 K CB 1.983 34.254 32.500 -0.382 0.000 1.136 163 K HN 0.498 8.748 8.250 0.000 0.000 0.448 164 A N 1.551 124.564 122.820 0.321 0.000 2.488 164 A HA 0.525 4.846 4.320 0.002 0.000 0.298 164 A C -1.486 176.316 177.584 0.363 0.000 1.044 164 A CA -0.721 51.502 52.037 0.310 0.000 0.693 164 A CB 0.864 19.960 19.000 0.159 0.000 1.272 164 A HN 0.568 8.718 8.150 0.000 0.000 0.402 165 L N 2.139 123.469 121.223 0.178 0.000 2.295 165 L HA 0.410 4.752 4.340 0.002 0.000 0.285 165 L C 0.205 177.126 176.870 0.086 0.000 1.035 165 L CA -0.600 54.205 54.840 -0.059 0.000 0.806 165 L CB 1.779 43.713 42.059 -0.208 0.000 1.214 165 L HN 0.728 8.958 8.230 0.000 0.000 0.426 166 K N 3.732 124.138 120.400 0.010 0.000 2.350 166 K HA 0.404 4.726 4.320 0.002 0.000 0.279 166 K C -0.786 175.763 176.600 -0.085 0.000 1.027 166 K CA -0.235 55.997 56.287 -0.092 0.000 0.969 166 K CB 0.848 33.305 32.500 -0.072 0.000 0.954 166 K HN 0.415 8.665 8.250 0.000 0.000 0.474 167 L N 3.492 124.648 121.223 -0.112 0.000 2.325 167 L HA 0.220 4.561 4.340 0.002 0.000 0.279 167 L C 1.302 178.129 176.870 -0.071 0.000 1.054 167 L CA -0.458 54.337 54.840 -0.075 0.000 0.804 167 L CB 1.315 43.344 42.059 -0.050 0.000 1.200 167 L HN 0.601 8.831 8.230 0.000 0.000 0.436 168 K N 0.582 120.947 120.400 -0.059 0.000 2.097 168 K HA -0.111 4.210 4.320 0.002 0.000 0.206 168 K C 0.463 177.041 176.600 -0.036 0.000 1.049 168 K CA 1.219 57.481 56.287 -0.043 0.000 0.933 168 K CB 0.094 32.571 32.500 -0.040 0.000 0.717 168 K HN 0.591 8.841 8.250 0.000 0.000 0.442 169 D N 0.147 120.525 120.400 -0.038 0.000 2.319 169 D HA 0.103 4.745 4.640 0.002 0.000 0.230 169 D C 0.514 176.798 176.300 -0.026 0.000 1.094 169 D CA 0.457 54.441 54.000 -0.027 0.000 0.856 169 D CB 0.497 41.282 40.800 -0.024 0.000 0.915 169 D HN 0.331 8.701 8.370 0.000 0.000 0.517 170 G N -0.367 108.408 108.800 -0.041 0.000 2.629 170 G HA2 0.365 4.327 3.960 0.002 0.000 0.686 170 G HA3 0.365 4.327 3.960 0.002 0.000 0.686 170 G C 0.249 175.117 174.900 -0.053 0.000 1.232 170 G CA -0.486 44.585 45.100 -0.048 0.000 0.803 170 G HN 0.679 8.969 8.290 0.000 0.000 0.638 171 G N 0.027 108.779 108.800 -0.079 0.000 2.725 171 G HA2 0.326 4.287 3.960 0.002 0.000 0.220 171 G HA3 0.326 4.287 3.960 0.002 0.000 0.220 171 G C -0.380 174.420 174.900 -0.166 0.000 1.357 171 G CA 0.744 45.823 45.100 -0.035 0.000 0.866 171 G HN 2.068 10.358 8.290 0.000 0.000 0.548 172 H N -1.816 117.306 119.070 0.088 0.000 2.771 172 H HA 0.664 5.221 4.556 0.002 0.000 0.367 172 H C -0.969 174.478 175.328 0.198 0.000 1.172 172 H CA -0.376 55.743 56.048 0.119 0.000 1.186 172 H CB 1.839 31.661 29.762 0.099 0.000 1.790 172 H HN 0.721 9.001 8.280 0.000 0.000 0.556 173 Y N 2.105 122.522 120.300 0.194 0.000 2.376 173 Y HA 0.348 4.900 4.550 0.002 0.000 0.326 173 Y C -1.482 174.542 175.900 0.207 0.000 0.970 173 Y CA -1.076 57.124 58.100 0.167 0.000 1.248 173 Y CB 0.243 38.778 38.460 0.125 0.000 1.117 173 Y HN 0.451 8.731 8.280 0.000 0.000 0.476 174 L N 6.709 127.915 121.223 -0.029 0.000 2.380 174 L HA 0.560 4.901 4.340 0.002 0.000 0.273 174 L C -0.649 176.099 176.870 -0.203 0.000 1.138 174 L CA -0.797 54.007 54.840 -0.060 0.000 0.832 174 L CB 0.647 42.709 42.059 0.006 0.000 1.124 174 L HN 0.353 8.583 8.230 0.000 0.000 0.454 175 V N 2.266 122.135 119.914 -0.075 0.000 2.668 175 V HA 0.268 4.389 4.120 0.002 0.000 0.304 175 V C -0.363 175.748 176.094 0.027 0.000 1.071 175 V CA -0.718 61.480 62.300 -0.169 0.000 0.894 175 V CB 1.970 33.699 31.823 -0.156 0.000 1.008 175 V HN 0.776 8.966 8.190 0.000 0.000 0.425 176 E N 3.493 123.682 120.200 -0.019 0.000 2.174 176 E HA 0.521 4.872 4.350 0.002 0.000 0.282 176 E C -1.702 174.944 176.600 0.075 0.000 0.992 176 E CA -0.532 55.888 56.400 0.034 0.000 0.803 176 E CB 1.007 30.702 29.700 -0.008 0.000 1.090 176 E HN 0.464 8.824 8.360 0.000 0.000 0.396 177 F N 3.256 123.060 119.950 -0.243 0.000 2.421 177 F HA 0.401 4.929 4.527 0.002 0.000 0.337 177 F C 0.154 175.828 175.800 -0.210 0.000 1.105 177 F CA -0.653 57.208 58.000 -0.232 0.000 1.049 177 F CB 1.522 40.369 39.000 -0.255 0.000 1.139 177 F HN 0.290 8.590 8.300 0.000 0.000 0.479 178 K N 2.529 122.883 120.400 -0.077 0.000 2.579 178 K HA 0.543 4.865 4.320 0.002 0.000 0.250 178 K C -1.097 175.413 176.600 -0.149 0.000 0.952 178 K CA -0.475 55.751 56.287 -0.102 0.000 0.857 178 K CB 1.911 34.351 32.500 -0.099 0.000 1.123 178 K HN 0.536 8.786 8.250 0.000 0.000 0.433 179 S N 2.269 117.846 115.700 -0.205 0.000 2.568 179 S HA 0.631 5.103 4.470 0.002 0.000 0.302 179 S C -0.682 173.628 174.600 -0.483 0.000 1.082 179 S CA -0.784 57.199 58.200 -0.361 0.000 1.009 179 S CB 1.161 64.034 63.200 -0.546 0.000 1.069 179 S HN 0.359 8.669 8.310 0.000 0.000 0.500 180 I N 2.091 122.365 120.570 -0.493 0.000 2.468 180 I HA 0.345 4.516 4.170 0.002 0.000 0.285 180 I C -1.618 174.305 176.117 -0.324 0.000 1.039 180 I CA -0.380 60.706 61.300 -0.357 0.000 1.074 180 I CB 1.043 38.956 38.000 -0.145 0.000 1.228 180 I HN 0.508 8.718 8.210 0.000 0.000 0.436 181 Y N 6.203 126.558 120.300 0.091 0.000 2.342 181 Y HA 0.673 5.224 4.550 0.002 0.000 0.338 181 Y C -0.092 175.990 175.900 0.304 0.000 0.965 181 Y CA -0.859 57.385 58.100 0.240 0.000 1.159 181 Y CB 1.262 39.800 38.460 0.131 0.000 1.157 181 Y HN 0.388 8.668 8.280 0.000 0.000 0.486 182 M N 3.662 123.532 119.600 0.449 0.000 2.023 182 M HA 0.579 5.061 4.480 0.002 0.000 0.325 182 M C -0.145 176.313 176.300 0.264 0.000 0.963 182 M CA -0.682 54.813 55.300 0.325 0.000 0.928 182 M CB 1.310 34.014 32.600 0.174 0.000 1.429 182 M HN 0.737 9.027 8.290 0.000 0.000 0.404 183 A N 2.810 125.720 122.820 0.150 0.000 2.462 183 A HA 0.211 4.532 4.320 0.002 0.000 0.243 183 A C 0.841 178.415 177.584 -0.016 0.000 1.076 183 A CA -0.125 51.848 52.037 -0.106 0.000 0.773 183 A CB 0.374 19.081 19.000 -0.489 0.000 1.010 183 A HN 0.942 9.092 8.150 0.000 0.000 0.493 184 K N 0.389 120.759 120.400 -0.050 0.000 2.362 184 K HA -0.079 4.243 4.320 0.002 0.000 0.200 184 K C 0.231 176.813 176.600 -0.030 0.000 1.046 184 K CA 1.429 57.695 56.287 -0.036 0.000 0.952 184 K CB -0.112 32.352 32.500 -0.059 0.000 0.753 184 K HN 0.767 9.017 8.250 0.000 0.000 0.466 185 K N 0.693 121.064 120.400 -0.048 0.000 2.468 185 K HA 0.312 4.634 4.320 0.002 0.000 0.252 185 K C -3.006 173.581 176.600 -0.022 0.000 0.932 185 K CA -2.132 54.137 56.287 -0.029 0.000 0.794 185 K CB 1.802 34.281 32.500 -0.035 0.000 1.241 185 K HN -0.300 7.950 8.250 0.000 0.000 0.428 186 P HA -0.026 4.394 4.420 0.000 0.000 0.269 186 P C 0.073 177.402 177.300 0.048 0.000 1.263 186 P CA -0.268 62.869 63.100 0.062 0.000 0.813 186 P CB 0.627 32.363 31.700 0.061 0.000 0.868 187 V N 1.180 121.126 119.914 0.053 0.000 3.093 187 V HA 0.430 4.551 4.120 0.002 0.000 0.320 187 V C 0.395 176.573 176.094 0.139 0.000 1.093 187 V CA -1.330 60.987 62.300 0.029 0.000 1.016 187 V CB 0.748 32.516 31.823 -0.093 0.000 1.096 187 V HN 0.326 8.516 8.190 0.000 0.000 0.452 188 Q N 0.727 120.580 119.800 0.088 0.000 2.304 188 Q HA 0.306 4.647 4.340 0.002 0.000 0.301 188 Q C -0.886 175.199 176.000 0.141 0.000 1.063 188 Q CA 0.390 56.244 55.803 0.085 0.000 0.947 188 Q CB 0.542 29.299 28.738 0.032 0.000 1.201 188 Q HN 0.599 8.869 8.270 0.000 0.000 0.389 189 L N 5.021 126.269 121.223 0.042 0.000 2.334 189 L HA 0.567 4.908 4.340 0.002 0.000 0.272 189 L C -1.883 174.936 176.870 -0.085 0.000 1.020 189 L CA -1.986 52.808 54.840 -0.078 0.000 0.812 189 L CB 1.320 43.285 42.059 -0.157 0.000 1.264 189 L HN 0.602 8.832 8.230 0.000 0.000 0.439 190 P HA 0.300 4.720 4.420 0.000 0.000 0.306 190 P C -0.471 176.800 177.300 -0.049 0.000 1.309 190 P CA -0.307 62.693 63.100 -0.168 0.000 0.759 190 P CB 1.046 32.499 31.700 -0.411 0.000 1.314 191 G N -1.634 107.171 108.800 0.009 0.000 2.736 191 G HA2 0.265 4.226 3.960 0.002 0.000 0.229 191 G HA3 0.265 4.226 3.960 0.002 0.000 0.229 191 G C -1.252 173.817 174.900 0.281 0.000 1.380 191 G CA -0.595 44.596 45.100 0.152 0.000 1.040 191 G HN 0.452 8.742 8.290 0.000 0.000 0.568 192 Y N 1.440 121.868 120.300 0.212 0.000 2.537 192 Y HA 0.437 4.989 4.550 0.002 0.000 0.339 192 Y C -0.184 175.895 175.900 0.298 0.000 1.066 192 Y CA 0.060 58.294 58.100 0.223 0.000 1.357 192 Y CB -0.220 38.348 38.460 0.179 0.000 1.175 192 Y HN 0.531 8.811 8.280 0.000 0.000 0.525 193 Y N 3.431 123.590 120.300 -0.235 0.000 2.840 193 Y HA 0.664 5.216 4.550 0.002 0.000 0.324 193 Y C -2.426 173.211 175.900 -0.438 0.000 1.378 193 Y CA -2.342 55.677 58.100 -0.136 0.000 1.077 193 Y CB 0.787 39.207 38.460 -0.066 0.000 1.361 193 Y HN 0.328 8.608 8.280 0.000 0.000 0.459 194 Y N -0.062 120.044 120.300 -0.324 0.000 2.536 194 Y HA 0.740 5.292 4.550 0.002 0.000 0.347 194 Y C -0.966 174.661 175.900 -0.455 0.000 1.000 194 Y CA -1.449 56.394 58.100 -0.428 0.000 1.051 194 Y CB 2.460 40.806 38.460 -0.190 0.000 1.259 194 Y HN 0.546 8.826 8.280 0.000 0.000 0.468 195 V N 2.822 122.577 119.914 -0.265 0.000 2.482 195 V HA 0.304 4.426 4.120 0.002 0.000 0.295 195 V C -0.994 174.999 176.094 -0.168 0.000 1.026 195 V CA -0.986 61.164 62.300 -0.251 0.000 0.856 195 V CB 1.566 33.191 31.823 -0.330 0.000 1.001 195 V HN 0.698 8.888 8.190 0.000 0.000 0.424 196 D N 2.799 123.114 120.400 -0.141 0.000 2.210 196 D HA 0.696 5.338 4.640 0.002 0.000 0.249 196 D C -0.324 175.899 176.300 -0.129 0.000 1.062 196 D CA 0.047 53.977 54.000 -0.117 0.000 0.891 196 D CB 2.046 42.791 40.800 -0.092 0.000 1.186 196 D HN 0.535 8.905 8.370 0.000 0.000 0.432 197 S N 0.930 116.557 115.700 -0.121 0.000 2.541 197 S HA 0.492 4.964 4.470 0.002 0.000 0.271 197 S C -0.730 173.824 174.600 -0.077 0.000 1.133 197 S CA -0.955 57.172 58.200 -0.121 0.000 0.876 197 S CB 2.627 65.723 63.200 -0.173 0.000 1.105 197 S HN 0.391 8.701 8.310 0.000 0.000 0.470 198 K N 2.214 122.590 120.400 -0.040 0.000 2.637 198 K HA 0.524 4.845 4.320 0.002 0.000 0.248 198 K C -1.883 174.746 176.600 0.049 0.000 0.971 198 K CA -0.490 55.817 56.287 0.032 0.000 0.858 198 K CB 1.088 33.638 32.500 0.083 0.000 1.170 198 K HN 0.674 8.924 8.250 0.000 0.000 0.443 199 L N 4.342 125.618 121.223 0.088 0.000 2.287 199 L HA 0.523 4.864 4.340 0.002 0.000 0.287 199 L C -1.351 175.673 176.870 0.257 0.000 1.022 199 L CA -0.442 54.482 54.840 0.140 0.000 0.814 199 L CB 1.046 43.182 42.059 0.128 0.000 1.217 199 L HN 0.693 8.923 8.230 0.000 0.000 0.420 200 D N 6.042 126.613 120.400 0.284 0.000 2.362 200 D HA 0.347 4.989 4.640 0.002 0.000 0.247 200 D C -0.292 176.187 176.300 0.298 0.000 1.050 200 D CA -0.343 53.833 54.000 0.294 0.000 0.839 200 D CB 2.805 43.775 40.800 0.283 0.000 1.283 200 D HN 0.279 8.649 8.370 0.000 0.000 0.477 201 I N 2.305 123.047 120.570 0.286 0.000 2.363 201 I HA 0.005 4.176 4.170 0.002 0.000 0.292 201 I C 1.865 178.099 176.117 0.194 0.000 1.075 201 I CA 0.141 61.604 61.300 0.271 0.000 1.333 201 I CB 0.278 38.462 38.000 0.307 0.000 1.415 201 I HN 0.397 8.607 8.210 0.000 0.000 0.502 202 T N 1.146 115.791 114.554 0.151 0.000 3.065 202 T HA 0.121 4.472 4.350 0.002 0.000 0.252 202 T C 0.732 175.433 174.700 0.003 0.000 1.099 202 T CA -0.060 62.088 62.100 0.079 0.000 1.063 202 T CB 0.343 69.257 68.868 0.077 0.000 0.948 202 T HN 0.485 8.725 8.240 0.000 0.000 0.506 203 S N 0.527 116.219 115.700 -0.014 0.000 2.578 203 S HA 0.551 5.022 4.470 0.002 0.000 0.272 203 S C -2.109 172.401 174.600 -0.150 0.000 1.145 203 S CA -0.762 57.358 58.200 -0.133 0.000 0.835 203 S CB 1.263 64.390 63.200 -0.120 0.000 1.104 203 S HN 0.967 9.277 8.310 0.000 0.000 0.458 204 H N 0.225 119.115 119.070 -0.300 0.000 3.093 204 H HA 0.492 5.049 4.556 0.002 0.000 0.312 204 H C -0.963 174.098 175.328 -0.444 0.000 1.213 204 H CA -0.935 54.822 56.048 -0.486 0.000 1.366 204 H CB -0.333 28.933 29.762 -0.825 0.000 1.998 204 H HN 0.597 8.877 8.280 0.000 0.000 0.522 205 N N 1.226 119.773 118.700 -0.255 0.000 2.364 205 N HA 0.104 4.846 4.740 0.002 0.000 0.264 205 N C 0.666 176.100 175.510 -0.127 0.000 1.263 205 N CA -0.141 52.794 53.050 -0.192 0.000 0.959 205 N CB 0.539 38.940 38.487 -0.144 0.000 1.204 205 N HN 0.884 9.264 8.380 0.000 0.000 0.550 206 E N -0.866 119.285 120.200 -0.081 0.000 2.086 206 E HA -0.254 4.098 4.350 0.002 0.000 0.200 206 E C 0.073 176.685 176.600 0.020 0.000 1.012 206 E CA 2.003 58.391 56.400 -0.020 0.000 0.812 206 E CB -0.254 29.437 29.700 -0.015 0.000 0.743 206 E HN 0.812 9.172 8.360 0.000 0.000 0.453 207 D N -1.510 118.894 120.400 0.007 0.000 2.342 207 D HA -0.069 4.572 4.640 0.002 0.000 0.221 207 D C -0.492 175.894 176.300 0.143 0.000 1.101 207 D CA -0.429 53.616 54.000 0.075 0.000 0.837 207 D CB -0.458 40.352 40.800 0.018 0.000 0.938 207 D HN 0.191 8.561 8.370 0.000 0.000 0.508 208 Y N 0.004 120.222 120.300 -0.136 0.000 3.589 208 Y HA -0.286 4.265 4.550 0.002 0.000 0.218 208 Y C 1.480 177.237 175.900 -0.239 0.000 1.234 208 Y CA 0.916 58.862 58.100 -0.256 0.000 1.576 208 Y CB -2.671 35.635 38.460 -0.258 0.000 1.487 208 Y HN 0.317 8.597 8.280 0.000 0.000 0.616 209 T N -3.339 111.167 114.554 -0.079 0.000 3.065 209 T HA 0.390 4.742 4.350 0.002 0.000 0.252 209 T C 0.479 175.117 174.700 -0.104 0.000 1.099 209 T CA 0.386 62.460 62.100 -0.043 0.000 1.063 209 T CB 0.680 69.541 68.868 -0.012 0.000 0.948 209 T HN 0.315 8.555 8.240 0.000 0.000 0.506 210 I N 1.619 122.072 120.570 -0.196 0.000 2.512 210 I HA 0.564 4.735 4.170 0.002 0.000 0.287 210 I C -1.328 174.593 176.117 -0.328 0.000 1.069 210 I CA -1.177 59.998 61.300 -0.208 0.000 1.056 210 I CB 2.530 40.444 38.000 -0.143 0.000 1.229 210 I HN -0.097 8.113 8.210 0.000 0.000 0.429 211 V N 5.081 124.768 119.914 -0.379 0.000 2.971 211 V HA 0.476 4.597 4.120 0.002 0.000 0.309 211 V C -0.722 175.251 176.094 -0.203 0.000 1.130 211 V CA -0.709 61.337 62.300 -0.424 0.000 0.964 211 V CB 2.698 33.934 31.823 -0.978 0.000 1.029 211 V HN 0.657 8.847 8.190 0.000 0.000 0.427 212 E N 1.915 122.055 120.200 -0.100 0.000 2.266 212 E HA 0.674 5.025 4.350 0.002 0.000 0.268 212 E C -1.400 175.262 176.600 0.102 0.000 0.879 212 E CA -0.712 55.688 56.400 0.001 0.000 0.762 212 E CB 2.784 32.474 29.700 -0.015 0.000 1.199 212 E HN 0.676 9.036 8.360 0.000 0.000 0.422 213 Q N 1.376 121.277 119.800 0.169 0.000 2.451 213 Q HA 0.478 4.819 4.340 0.002 0.000 0.281 213 Q C -1.634 174.525 176.000 0.266 0.000 1.099 213 Q CA -1.030 54.923 55.803 0.252 0.000 0.806 213 Q CB 2.759 31.695 28.738 0.331 0.000 1.419 213 Q HN 0.532 8.802 8.270 0.000 0.000 0.427 214 Y N 0.371 120.761 120.300 0.151 0.000 2.421 214 Y HA 0.448 4.999 4.550 0.002 0.000 0.339 214 Y C -1.526 174.456 175.900 0.137 0.000 0.996 214 Y CA -0.541 57.633 58.100 0.124 0.000 1.046 214 Y CB 1.880 40.397 38.460 0.096 0.000 1.226 214 Y HN 0.695 8.975 8.280 0.000 0.000 0.445 215 E N 6.536 126.263 120.200 -0.788 0.000 2.256 215 E HA 0.394 4.746 4.350 0.002 0.000 0.268 215 E C -1.696 174.482 176.600 -0.704 0.000 0.877 215 E CA -1.079 54.984 56.400 -0.562 0.000 0.757 215 E CB 1.598 31.168 29.700 -0.217 0.000 1.183 215 E HN 0.826 9.186 8.360 0.000 0.000 0.418 216 R N 2.837 123.106 120.500 -0.384 0.000 2.387 216 R HA 0.399 4.740 4.340 0.002 0.000 0.314 216 R C -1.519 174.701 176.300 -0.134 0.000 0.958 216 R CA -0.216 55.793 56.100 -0.151 0.000 0.846 216 R CB 1.891 32.267 30.300 0.126 0.000 1.147 216 R HN 0.500 8.770 8.270 0.000 0.000 0.447 217 T N 2.579 117.037 114.554 -0.160 0.000 2.971 217 T HA 0.293 4.645 4.350 0.002 0.000 0.304 217 T C -1.700 172.895 174.700 -0.176 0.000 1.038 217 T CA -0.554 61.452 62.100 -0.157 0.000 1.007 217 T CB 1.344 70.116 68.868 -0.160 0.000 1.055 217 T HN 0.752 8.992 8.240 0.000 0.000 0.451 218 E N 2.580 122.672 120.200 -0.180 0.000 2.308 218 E HA 0.634 4.985 4.350 0.002 0.000 0.275 218 E C -0.341 176.114 176.600 -0.241 0.000 0.890 218 E CA -0.891 55.385 56.400 -0.206 0.000 0.754 218 E CB 1.687 31.300 29.700 -0.145 0.000 1.207 218 E HN 0.813 9.173 8.360 0.000 0.000 0.426 219 G N 2.121 110.700 108.800 -0.368 0.000 2.437 219 G HA2 0.723 4.685 3.960 0.002 0.000 0.319 219 G HA3 0.723 4.685 3.960 0.002 0.000 0.319 219 G C -0.909 173.909 174.900 -0.137 0.000 1.158 219 G CA -0.464 44.468 45.100 -0.281 0.000 0.899 219 G HN 0.595 8.885 8.290 0.000 0.000 0.502 220 R N -0.715 119.792 120.500 0.011 0.000 2.829 220 R HA 0.294 4.636 4.340 0.002 0.000 0.283 220 R C -1.086 175.213 176.300 -0.003 0.000 1.013 220 R CA -0.971 55.088 56.100 -0.069 0.000 0.848 220 R CB 0.330 30.591 30.300 -0.065 0.000 1.291 220 R HN 0.493 8.763 8.270 0.000 0.000 0.496 221 H N 0.593 119.670 119.070 0.011 0.000 2.603 221 H HA 0.134 4.691 4.556 0.002 0.000 0.370 221 H C -0.076 175.213 175.328 -0.065 0.000 1.225 221 H CA 0.023 56.023 56.048 -0.079 0.000 1.410 221 H CB 0.534 30.029 29.762 -0.446 0.000 1.495 221 H HN 0.488 8.768 8.280 0.000 0.000 0.602 222 H N 1.941 121.042 119.070 0.051 0.000 2.948 222 H HA -0.072 4.485 4.556 0.002 0.000 0.351 222 H C 0.962 176.277 175.328 -0.022 0.000 1.079 222 H CA 0.058 56.123 56.048 0.027 0.000 1.407 222 H CB 0.639 30.581 29.762 0.300 0.000 1.373 222 H HN 0.504 8.784 8.280 0.000 0.000 0.605 223 L N 5.115 126.228 121.223 -0.184 0.000 2.757 223 L HA -0.186 4.155 4.340 0.002 0.000 0.243 223 L C 0.622 177.691 176.870 0.331 0.000 1.182 223 L CA 0.254 55.102 54.840 0.015 0.000 0.851 223 L CB -0.678 41.321 42.059 -0.100 0.000 0.989 223 L HN 0.545 8.775 8.230 0.000 0.000 0.457 224 F N -0.197 120.008 119.950 0.426 0.000 2.861 224 F HA -0.264 4.264 4.527 0.002 0.000 0.230 224 F C 1.084 176.978 175.800 0.157 0.000 1.020 224 F CA 0.077 58.236 58.000 0.265 0.000 0.852 224 F CB -1.843 37.237 39.000 0.132 0.000 0.724 224 F HN 0.005 8.305 8.300 0.000 0.000 0.843 225 L N 0.000 121.443 121.223 0.366 0.000 2.949 225 L HA 0.000 4.341 4.340 0.002 0.000 0.249 225 L CA 0.000 54.950 54.840 0.183 0.000 0.813 225 L CB 0.000 42.169 42.059 0.183 0.000 0.961 225 L HN 0.000 8.230 8.230 0.000 0.000 0.502