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 2gpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVEPETTP TPNPPTTEEE KTESNQEVAN PEHYIKHPLQ NRWALWFFKN DATA SEQUENCE DKSKTWQANL RLISKFDTVE DFWALYNHIQ LSSNLMPGCD YSLFKDGIEP DATA SEQUENCE MWEDEKNKRG GRWLITLNKQ QRRSDLDRFW LETLLCLIGE SFDDYSDDVC DATA SEQUENCE GAVVNVRAKG DKIAIWTTEC ENREAVTHIG RVYKERLGLP PKIVIGYQSH DATA SEQUENCE ADTATKSGST TKNRFVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 3.436 126.256 122.820 -0.001 0.000 2.572 2 A HA 0.209 4.528 4.320 -0.002 0.000 0.303 2 A C -1.437 176.146 177.584 -0.002 0.000 1.059 2 A CA 0.513 52.549 52.037 -0.002 0.000 0.788 2 A CB 1.398 20.397 19.000 -0.002 0.000 1.282 2 A HN 0.539 8.688 8.150 -0.001 0.000 0.397 3 T N 3.533 118.086 114.554 -0.002 0.000 2.772 3 T HA 0.176 4.525 4.350 -0.002 0.000 0.288 3 T C -0.343 174.356 174.700 -0.002 0.000 0.994 3 T CA -0.626 61.473 62.100 -0.002 0.000 0.951 3 T CB 0.433 69.300 68.868 -0.002 0.000 0.933 3 T HN 0.044 8.283 8.240 -0.002 0.000 0.447 4 V N 4.026 123.938 119.914 -0.002 0.000 2.348 4 V HA 0.393 4.511 4.120 -0.002 0.000 0.270 4 V C -0.849 175.243 176.094 -0.002 0.000 1.037 4 V CA -0.725 61.574 62.300 -0.002 0.000 0.872 4 V CB 0.119 31.941 31.823 -0.002 0.000 1.002 4 V HN 0.323 8.512 8.190 -0.002 0.000 0.464 5 E N 7.810 128.009 120.200 -0.002 0.000 2.317 5 E HA 0.381 4.730 4.350 -0.002 0.000 0.270 5 E C -2.214 174.385 176.600 -0.003 0.000 0.885 5 E CA -2.940 53.458 56.400 -0.002 0.000 0.760 5 E CB 1.491 31.189 29.700 -0.002 0.000 1.227 5 E HN 0.252 8.611 8.360 -0.002 0.000 0.434 6 P HA 0.061 4.479 4.420 -0.003 0.000 0.268 6 P C -1.387 175.911 177.300 -0.003 0.000 1.485 6 P CA 0.280 63.378 63.100 -0.003 0.000 1.102 6 P CB -0.390 31.308 31.700 -0.003 0.000 1.501 7 E N 3.051 123.249 120.200 -0.003 0.000 2.748 7 E HA 0.079 4.426 4.350 -0.004 0.000 0.320 7 E C -1.543 175.055 176.600 -0.004 0.000 0.996 7 E CA 0.250 56.648 56.400 -0.004 0.000 0.835 7 E CB 2.105 31.803 29.700 -0.004 0.000 1.265 7 E HN -0.118 8.240 8.360 -0.003 0.000 0.420 8 T N 4.401 118.953 114.554 -0.004 0.000 2.779 8 T HA 0.383 4.730 4.350 -0.004 0.000 0.280 8 T C -0.143 174.554 174.700 -0.005 0.000 0.987 8 T CA -0.692 61.405 62.100 -0.005 0.000 0.966 8 T CB 1.015 69.880 68.868 -0.005 0.000 0.933 8 T HN 0.102 8.339 8.240 -0.004 0.000 0.442 9 T N 7.138 121.690 114.554 -0.005 0.000 2.907 9 T HA 0.261 4.608 4.350 -0.005 0.000 0.298 9 T C -1.585 173.111 174.700 -0.006 0.000 1.017 9 T CA -1.041 61.056 62.100 -0.005 0.000 1.118 9 T CB -0.220 68.645 68.868 -0.005 0.000 0.948 9 T HN 0.039 8.277 8.240 -0.005 0.000 0.531 10 P HA 0.064 4.480 4.420 -0.007 0.000 0.262 10 P C -1.110 176.186 177.300 -0.007 0.000 1.182 10 P CA -0.186 62.910 63.100 -0.007 0.000 0.761 10 P CB 0.347 32.043 31.700 -0.007 0.000 0.795 11 T N 1.423 115.972 114.554 -0.008 0.000 2.738 11 T HA 0.202 4.548 4.350 -0.007 0.000 0.293 11 T C -1.747 172.948 174.700 -0.008 0.000 0.913 11 T CA -2.171 59.925 62.100 -0.008 0.000 1.103 11 T CB -0.086 68.778 68.868 -0.008 0.000 0.880 11 T HN -0.270 7.966 8.240 -0.008 0.000 0.526 12 P HA 0.122 4.537 4.420 -0.008 0.000 0.264 12 P C -1.654 175.641 177.300 -0.009 0.000 1.183 12 P CA 0.051 63.146 63.100 -0.008 0.000 0.763 12 P CB 0.360 32.056 31.700 -0.007 0.000 0.807 13 N N 0.210 118.904 118.700 -0.010 0.000 2.242 13 N HA 0.459 5.193 4.740 -0.011 0.000 0.292 13 N C -2.749 172.754 175.510 -0.011 0.000 1.125 13 N CA -1.909 51.135 53.050 -0.011 0.000 0.783 13 N CB 1.005 39.484 38.487 -0.013 0.000 1.558 13 N HN 0.077 8.451 8.380 -0.009 0.000 0.472 14 P HA 0.259 4.672 4.420 -0.011 0.000 0.276 14 P C -1.993 175.299 177.300 -0.014 0.000 1.230 14 P CA -1.027 62.065 63.100 -0.012 0.000 0.776 14 P CB -0.696 30.996 31.700 -0.013 0.000 0.888 15 P HA 0.173 4.585 4.420 -0.013 0.000 0.276 15 P C -0.901 176.391 177.300 -0.015 0.000 1.243 15 P CA 0.045 63.137 63.100 -0.013 0.000 0.768 15 P CB 0.549 32.243 31.700 -0.010 0.000 0.856 16 T N 2.576 117.120 114.554 -0.017 0.000 3.607 16 T HA -0.008 4.330 4.350 -0.019 0.000 0.295 16 T C -0.398 174.288 174.700 -0.024 0.000 0.884 16 T CA 0.474 62.561 62.100 -0.021 0.000 1.041 16 T CB 0.999 69.852 68.868 -0.026 0.000 1.172 16 T HN 0.168 8.398 8.240 -0.016 0.000 0.536 17 T N 1.608 116.149 114.554 -0.022 0.000 4.290 17 T HA -0.369 3.972 4.350 -0.015 0.000 0.334 17 T C -1.650 173.033 174.700 -0.028 0.000 0.761 17 T CA 1.600 63.689 62.100 -0.018 0.000 1.950 17 T CB -0.655 68.206 68.868 -0.011 0.000 1.898 17 T HN 0.156 8.383 8.240 -0.021 0.000 0.906 18 E N -0.583 119.594 120.200 -0.039 0.000 2.995 18 E HA 0.154 4.465 4.350 -0.066 0.000 0.203 18 E C -1.837 174.729 176.600 -0.056 0.000 0.980 18 E CA -0.327 56.037 56.400 -0.059 0.000 1.172 18 E CB 0.419 30.075 29.700 -0.074 0.000 1.088 18 E HN 0.227 8.566 8.360 -0.035 0.000 0.463 19 E N -0.580 119.596 120.200 -0.041 0.000 3.846 19 E HA 0.166 4.488 4.350 -0.048 0.000 0.216 19 E C -1.018 175.561 176.600 -0.035 0.000 1.092 19 E CA -1.002 55.374 56.400 -0.040 0.000 1.370 19 E CB -0.006 29.674 29.700 -0.034 0.000 1.227 19 E HN -0.400 7.880 8.360 -0.032 0.061 0.442 20 E N -2.424 117.756 120.200 -0.033 0.000 2.689 20 E HA -0.312 4.025 4.350 -0.021 0.000 0.165 20 E C -1.524 175.056 176.600 -0.033 0.000 1.609 20 E CA 1.508 57.888 56.400 -0.033 0.000 0.674 20 E CB -1.785 27.887 29.700 -0.046 0.000 1.103 20 E HN 0.238 8.577 8.360 -0.035 0.000 0.373 21 K N 2.238 122.629 120.400 -0.015 0.000 2.468 21 K HA 0.307 4.603 4.320 -0.040 0.000 0.252 21 K C -0.512 176.074 176.600 -0.024 0.000 0.932 21 K CA -0.896 55.378 56.287 -0.022 0.000 0.794 21 K CB 2.787 35.282 32.500 -0.008 0.000 1.241 21 K HN 0.052 8.313 8.250 0.019 0.000 0.428 22 T N 4.686 119.204 114.554 -0.060 0.000 2.782 22 T HA 0.065 4.330 4.350 -0.141 0.000 0.298 22 T C -0.343 174.352 174.700 -0.010 0.000 0.944 22 T CA 0.180 62.232 62.100 -0.081 0.000 1.001 22 T CB -0.169 68.634 68.868 -0.109 0.000 0.932 22 T HN 0.229 8.434 8.240 -0.058 0.000 0.524 23 E N 6.702 126.934 120.200 0.053 0.000 8.959 23 E HA -0.298 4.092 4.350 0.067 0.000 0.467 23 E C -1.755 174.856 176.600 0.018 0.000 1.281 23 E CA 1.257 57.684 56.400 0.044 0.000 2.226 23 E CB 0.343 30.056 29.700 0.023 0.000 1.018 23 E HN 0.330 8.767 8.360 0.128 0.000 0.296 24 S N 1.429 117.135 115.700 0.009 0.000 5.084 24 S HA -0.053 4.414 4.470 -0.004 0.000 0.156 24 S C -1.384 173.211 174.600 -0.009 0.000 1.073 24 S CA 0.396 58.596 58.200 -0.002 0.000 1.336 24 S CB 1.673 64.873 63.200 -0.001 0.000 1.919 24 S HN 0.245 8.560 8.310 0.009 0.000 0.624 25 N N 1.317 120.009 118.700 -0.013 0.000 3.429 25 N HA -0.018 4.705 4.740 -0.027 0.000 0.221 25 N C -1.987 173.505 175.510 -0.029 0.000 1.195 25 N CA 0.462 53.499 53.050 -0.022 0.000 0.938 25 N CB 0.846 39.322 38.487 -0.018 0.000 1.609 25 N HN -0.210 8.165 8.380 -0.009 0.000 0.704 26 Q N 0.845 120.616 119.800 -0.049 0.000 2.063 26 Q HA 0.201 4.513 4.340 -0.046 0.000 0.258 26 Q C -0.797 175.128 176.000 -0.126 0.000 0.855 26 Q CA 0.274 56.040 55.803 -0.062 0.000 1.057 26 Q CB 0.600 29.311 28.738 -0.045 0.000 1.267 26 Q HN 0.471 8.707 8.270 -0.057 0.000 0.419 27 E N -1.077 119.039 120.200 -0.140 0.000 2.259 27 E HA 0.147 4.225 4.350 -0.453 0.000 0.257 27 E C -0.639 175.875 176.600 -0.144 0.000 0.998 27 E CA -1.269 54.974 56.400 -0.262 0.000 0.866 27 E CB 1.001 30.575 29.700 -0.209 0.000 1.220 27 E HN -0.419 7.886 8.360 -0.092 0.000 0.415 28 V N -0.085 119.779 119.914 -0.084 0.000 5.043 28 V HA -0.353 4.086 4.120 0.532 0.000 0.267 28 V C -0.487 175.692 176.094 0.142 0.000 0.597 28 V CA 1.083 63.522 62.300 0.232 0.000 0.703 28 V CB -0.711 31.183 31.823 0.117 0.000 0.558 28 V HN 0.389 8.320 8.190 -0.431 0.000 1.038 29 A N 1.932 124.841 122.820 0.150 0.000 1.984 29 A HA -0.007 4.339 4.320 0.043 0.000 0.203 29 A C -0.764 176.863 177.584 0.072 0.000 1.292 29 A CA 0.906 52.982 52.037 0.065 0.000 0.782 29 A CB 0.951 19.958 19.000 0.012 0.000 0.924 29 A HN 0.327 8.586 8.150 0.194 0.007 0.475 30 N N -3.469 115.303 118.700 0.119 0.000 2.823 30 N HA 0.278 5.024 4.740 0.011 0.000 0.251 30 N C -2.737 172.782 175.510 0.016 0.000 1.392 30 N CA -2.030 51.047 53.050 0.045 0.000 0.864 30 N CB 2.190 40.691 38.487 0.022 0.000 1.481 30 N HN -0.681 7.833 8.380 0.223 0.000 0.508 31 P HA -0.177 4.090 4.420 -0.254 0.000 0.218 31 P C -0.456 176.776 177.300 -0.114 0.000 1.146 31 P CA 1.385 64.403 63.100 -0.137 0.000 0.820 31 P CB 0.246 31.904 31.700 -0.070 0.000 0.778 32 E N -2.008 118.181 120.200 -0.019 0.000 1.842 32 E HA -0.109 4.240 4.350 -0.001 0.000 0.278 32 E C -0.427 176.158 176.600 -0.024 0.000 1.171 32 E CA 0.080 56.473 56.400 -0.011 0.000 1.127 32 E CB -2.184 27.515 29.700 -0.001 0.000 1.100 32 E HN 0.325 8.640 8.360 -0.001 0.045 0.456 33 H N 2.092 120.846 119.070 -0.526 0.000 2.567 33 H HA 0.056 4.416 4.556 -0.326 0.000 0.294 33 H C -1.102 173.852 175.328 -0.622 0.000 1.050 33 H CA -0.600 55.080 56.048 -0.613 0.000 1.168 33 H CB 0.274 29.611 29.762 -0.707 0.000 1.422 33 H HN 0.152 8.106 8.280 -0.479 0.039 0.562 34 Y N -6.594 113.738 120.300 0.054 0.000 3.086 34 Y HA 0.017 4.557 4.550 -0.017 0.000 0.230 34 Y C -2.116 173.774 175.900 -0.016 0.000 0.806 34 Y CA -2.429 55.675 58.100 0.007 0.000 1.239 34 Y CB -2.195 36.279 38.460 0.023 0.000 1.130 34 Y HN -0.491 7.660 8.280 -0.049 0.099 0.508 35 I N 4.456 125.113 120.570 0.145 0.000 2.306 35 I HA 0.070 4.300 4.170 0.100 0.000 0.288 35 I C -0.566 175.530 176.117 -0.036 0.000 1.036 35 I CA -0.898 60.434 61.300 0.053 0.000 1.221 35 I CB -0.488 37.502 38.000 -0.016 0.000 1.385 35 I HN 0.055 8.305 8.210 0.066 0.000 0.472 36 K N 6.436 126.831 120.400 -0.009 0.000 2.292 36 K HA 0.274 4.537 4.320 -0.095 0.000 0.257 36 K C -1.555 175.070 176.600 0.042 0.000 0.940 36 K CA -1.277 54.993 56.287 -0.028 0.000 0.811 36 K CB 1.469 33.964 32.500 -0.009 0.000 1.120 36 K HN 0.146 8.409 8.250 0.023 0.000 0.428 37 H N 4.918 123.918 119.070 -0.116 0.000 2.620 37 H HA 0.232 4.758 4.556 -0.050 0.000 0.313 37 H C -1.849 173.476 175.328 -0.006 0.000 1.075 37 H CA -3.180 52.830 56.048 -0.063 0.000 1.397 37 H CB 0.342 30.056 29.762 -0.079 0.000 1.446 37 H HN 0.281 8.560 8.280 -0.003 0.000 0.493 38 P HA 0.140 4.547 4.420 -0.022 0.000 0.287 38 P C -1.526 175.693 177.300 -0.135 0.000 1.307 38 P CA -0.571 62.479 63.100 -0.083 0.000 0.777 38 P CB 0.688 32.355 31.700 -0.054 0.000 0.883 39 L N 3.563 124.782 121.223 -0.008 0.000 2.375 39 L HA 0.014 4.363 4.340 0.014 0.000 0.271 39 L C 0.945 177.862 176.870 0.079 0.000 1.107 39 L CA -0.437 54.451 54.840 0.079 0.000 0.806 39 L CB 0.684 42.919 42.059 0.293 0.000 1.146 39 L HN -0.493 7.754 8.230 0.029 0.000 0.447 40 Q N -0.744 119.104 119.800 0.079 0.000 2.170 40 Q HA -0.201 4.160 4.340 0.035 0.000 0.203 40 Q C -0.165 175.894 176.000 0.099 0.000 0.976 40 Q CA 2.078 57.919 55.803 0.062 0.000 0.858 40 Q CB 0.232 28.995 28.738 0.041 0.000 0.907 40 Q HN 0.126 8.443 8.270 0.078 0.000 0.433 41 N N -3.234 115.571 118.700 0.174 0.000 2.831 41 N HA 0.114 4.940 4.740 0.143 0.000 0.276 41 N C -2.266 173.425 175.510 0.302 0.000 1.416 41 N CA -0.962 52.211 53.050 0.204 0.000 0.799 41 N CB 2.032 40.634 38.487 0.191 0.000 1.554 41 N HN -0.444 8.053 8.380 0.227 0.019 0.541 42 R N -0.936 119.721 120.500 0.261 0.000 2.387 42 R HA 0.378 4.914 4.340 0.077 -0.150 0.314 42 R C -1.165 175.316 176.300 0.301 0.000 0.958 42 R CA -0.835 55.374 56.100 0.182 0.000 0.846 42 R CB 1.676 32.024 30.300 0.081 0.000 1.147 42 R HN 0.305 8.705 8.270 0.216 0.000 0.447 43 W N 1.659 123.026 121.300 0.112 0.000 2.532 43 W HA 0.770 5.638 4.660 0.068 -0.168 0.321 43 W C -1.999 174.444 176.519 -0.127 0.000 1.037 43 W CA -4.171 53.212 57.345 0.062 0.000 1.220 43 W CB 1.222 30.743 29.460 0.103 0.000 1.361 43 W HN 0.923 8.837 8.180 -0.444 0.000 0.468 44 A N 2.873 125.711 122.820 0.029 0.000 2.295 44 A HA 0.172 4.150 4.320 -0.570 0.000 0.318 44 A C -2.727 174.828 177.584 -0.049 0.000 1.134 44 A CA -1.275 50.660 52.037 -0.171 0.000 0.827 44 A CB 2.212 21.257 19.000 0.074 0.000 1.136 44 A HN 1.038 9.287 8.150 0.183 0.011 0.493 45 L N -1.210 119.972 121.223 -0.068 0.000 2.325 45 L HA 1.063 5.877 4.340 0.408 -0.230 0.281 45 L C -1.788 175.309 176.870 0.379 0.000 1.004 45 L CA -1.291 53.729 54.840 0.300 0.000 0.823 45 L CB 2.556 44.837 42.059 0.370 0.000 1.236 45 L HN 0.809 8.730 8.230 -0.312 0.122 0.415 46 W N 3.471 124.904 121.300 0.220 0.000 2.570 46 W HA 0.314 5.149 4.660 0.293 0.000 0.337 46 W C -1.673 175.178 176.519 0.553 0.000 1.067 46 W CA -1.615 55.938 57.345 0.347 0.000 1.229 46 W CB 2.693 32.377 29.460 0.373 0.000 1.355 46 W HN 1.106 9.624 8.180 0.755 0.115 0.555 47 F N 3.154 123.427 119.950 0.540 0.000 2.539 47 F HA 0.694 5.637 4.527 0.404 -0.174 0.328 47 F C -2.657 173.389 175.800 0.410 0.000 1.148 47 F CA -1.877 56.361 58.000 0.395 0.000 0.940 47 F CB 3.270 42.402 39.000 0.221 0.000 1.194 47 F HN 1.126 9.733 8.300 0.685 0.104 0.438 48 F N 5.131 124.944 119.950 -0.229 0.000 2.529 48 F HA 0.805 5.501 4.527 0.025 -0.154 0.320 48 F C -2.437 173.150 175.800 -0.355 0.000 1.118 48 F CA -3.146 54.779 58.000 -0.125 0.000 0.915 48 F CB 3.263 42.342 39.000 0.131 0.000 1.161 48 F HN 0.797 8.594 8.300 -0.647 0.114 0.445 49 K N 0.817 121.143 120.400 -0.123 0.000 2.397 49 K HA 0.597 4.903 4.320 -0.233 -0.125 0.253 49 K C -0.943 175.750 176.600 0.155 0.000 0.932 49 K CA -1.833 54.393 56.287 -0.102 0.000 0.795 49 K CB 3.350 35.806 32.500 -0.073 0.000 1.159 49 K HN -0.436 7.876 8.250 0.105 0.000 0.424 50 N N 3.326 122.134 118.700 0.180 0.000 2.422 50 N HA 0.167 5.077 4.740 0.282 0.000 0.266 50 N C -1.316 174.292 175.510 0.163 0.000 1.007 50 N CA -0.942 52.260 53.050 0.255 0.000 0.941 50 N CB 0.651 39.366 38.487 0.380 0.000 1.115 50 N HN 0.007 8.449 8.380 0.104 0.000 0.492 51 D N 2.637 123.123 120.400 0.143 0.000 2.229 51 D HA 0.169 4.867 4.640 0.096 0.000 0.249 51 D C 0.499 176.855 176.300 0.092 0.000 1.027 51 D CA -0.668 53.394 54.000 0.104 0.000 0.923 51 D CB 3.286 44.141 40.800 0.091 0.000 1.174 51 D HN 0.003 8.463 8.370 0.151 0.000 0.443 52 K N 3.649 124.093 120.400 0.074 0.000 2.360 52 K HA -0.174 4.189 4.320 0.072 0.000 0.225 52 K C -0.600 176.031 176.600 0.050 0.000 1.246 52 K CA 1.194 57.519 56.287 0.063 0.000 1.198 52 K CB -1.918 30.613 32.500 0.052 0.000 1.348 52 K HN 0.512 8.804 8.250 0.069 0.000 0.232 53 S N -2.041 113.689 115.700 0.050 0.000 1.610 53 S HA -0.045 4.442 4.470 0.027 0.000 0.134 53 S C -0.124 174.491 174.600 0.024 0.000 0.563 53 S CA 0.403 58.623 58.200 0.033 0.000 1.548 53 S CB 1.164 64.383 63.200 0.032 0.000 0.843 53 S HN 0.707 8.997 8.310 0.062 0.057 0.275 54 K N 2.475 122.896 120.400 0.035 0.000 2.350 54 K HA 0.418 4.731 4.320 -0.012 0.000 0.241 54 K C -1.508 175.097 176.600 0.007 0.000 0.994 54 K CA -1.059 55.236 56.287 0.013 0.000 0.839 54 K CB 1.962 34.480 32.500 0.029 0.000 1.244 54 K HN -0.514 7.769 8.250 0.054 0.000 0.443 55 T N -1.531 112.973 114.554 -0.083 0.000 2.918 55 T HA 0.176 4.433 4.350 -0.156 0.000 0.283 55 T C 1.421 176.056 174.700 -0.107 0.000 1.001 55 T CA -1.426 60.533 62.100 -0.234 0.000 1.041 55 T CB 1.951 70.504 68.868 -0.525 0.000 1.028 55 T HN -0.020 8.163 8.240 -0.095 0.000 0.511 56 W N 1.199 122.542 121.300 0.072 0.000 2.388 56 W HA -0.023 4.730 4.660 0.155 0.000 0.294 56 W C -0.363 176.205 176.519 0.081 0.000 1.212 56 W CA 1.889 59.306 57.345 0.120 0.000 1.271 56 W CB -1.448 28.112 29.460 0.166 0.000 1.126 56 W HN -0.062 7.984 8.180 -0.223 0.000 0.535 57 Q N -1.180 118.377 119.800 -0.404 0.000 2.234 57 Q HA -0.289 4.062 4.340 0.017 0.000 0.206 57 Q C 1.552 177.524 176.000 -0.045 0.000 0.980 57 Q CA 2.243 57.939 55.803 -0.180 0.000 0.869 57 Q CB -0.817 27.717 28.738 -0.340 0.000 0.912 57 Q HN -0.180 7.341 8.270 -1.247 0.000 0.436 58 A N -2.292 120.488 122.820 -0.067 0.000 2.095 58 A HA 0.003 4.327 4.320 0.007 0.000 0.212 58 A C 0.464 178.093 177.584 0.076 0.000 1.162 58 A CA 1.272 53.309 52.037 -0.001 0.000 0.753 58 A CB 0.164 19.143 19.000 -0.036 0.000 0.840 58 A HN -0.647 7.278 8.150 -0.150 0.135 0.468 59 N N -1.229 117.547 118.700 0.126 0.000 2.327 59 N HA 0.071 4.906 4.740 0.159 0.000 0.231 59 N C -1.743 173.930 175.510 0.272 0.000 1.130 59 N CA -0.783 52.380 53.050 0.189 0.000 0.845 59 N CB 0.298 38.906 38.487 0.201 0.000 1.073 59 N HN -0.581 7.749 8.380 0.115 0.119 0.496 60 L N 0.143 121.526 121.223 0.267 0.000 2.369 60 L HA -0.072 4.545 4.340 0.462 0.000 0.279 60 L C -0.820 176.243 176.870 0.322 0.000 1.108 60 L CA 0.346 55.398 54.840 0.353 0.000 0.852 60 L CB 0.083 42.337 42.059 0.324 0.000 1.169 60 L HN -0.493 7.757 8.230 0.201 0.101 0.452 61 R N 5.408 126.145 120.500 0.394 0.000 2.750 61 R HA 0.316 4.778 4.340 0.203 0.000 0.281 61 R C -2.233 174.242 176.300 0.293 0.000 0.972 61 R CA -2.054 54.230 56.100 0.308 0.000 0.912 61 R CB 3.546 34.049 30.300 0.338 0.000 1.187 61 R HN 0.163 8.727 8.270 0.490 0.000 0.464 62 L N 3.259 124.531 121.223 0.082 0.000 2.309 62 L HA 0.208 4.532 4.340 -0.026 0.000 0.282 62 L C -0.239 176.619 176.870 -0.020 0.000 1.036 62 L CA -1.074 53.721 54.840 -0.074 0.000 0.806 62 L CB 1.125 42.975 42.059 -0.348 0.000 1.220 62 L HN 0.421 8.676 8.230 0.042 0.000 0.429 63 I N 5.984 126.559 120.570 0.008 0.000 2.681 63 I HA 0.045 4.206 4.170 -0.016 0.000 0.247 63 I C 0.050 176.152 176.117 -0.024 0.000 1.091 63 I CA 1.359 62.662 61.300 0.005 0.000 1.442 63 I CB 1.046 39.074 38.000 0.047 0.000 1.219 63 I HN 0.307 8.535 8.210 0.030 0.000 0.451 64 S N -4.927 110.739 115.700 -0.057 0.000 2.688 64 S HA 0.141 4.539 4.470 -0.120 0.000 0.266 64 S C -2.280 172.118 174.600 -0.336 0.000 1.061 64 S CA -0.300 57.838 58.200 -0.103 0.000 0.844 64 S CB 1.781 65.013 63.200 0.053 0.000 1.103 64 S HN -0.376 7.901 8.310 -0.055 0.000 0.471 65 K N -0.981 119.156 120.400 -0.437 0.000 2.480 65 K HA 0.468 3.967 4.320 -1.369 0.000 0.258 65 K C -1.825 174.344 176.600 -0.719 0.000 0.990 65 K CA -1.020 54.785 56.287 -0.802 0.000 0.857 65 K CB 3.649 35.932 32.500 -0.362 0.000 1.384 65 K HN 0.120 8.233 8.250 -0.229 0.000 0.446 66 F N -6.212 113.639 119.950 -0.165 0.000 2.641 66 F HA 0.249 4.689 4.527 -0.145 0.000 0.308 66 F C -2.469 173.081 175.800 -0.417 0.000 1.105 66 F CA -0.996 56.847 58.000 -0.261 0.000 0.964 66 F CB 2.384 41.214 39.000 -0.284 0.000 1.294 66 F HN 0.532 8.069 8.300 -1.083 0.113 0.442 67 D N -0.454 119.911 120.400 -0.058 0.000 2.571 67 D HA 0.279 4.967 4.640 -0.116 -0.118 0.239 67 D C -1.499 174.797 176.300 -0.008 0.000 1.267 67 D CA -1.444 52.522 54.000 -0.056 0.000 0.823 67 D CB 1.914 42.718 40.800 0.008 0.000 1.056 67 D HN 0.502 8.884 8.370 0.020 0.000 0.494 68 T N -3.727 110.817 114.554 -0.018 0.000 3.012 68 T HA 0.241 4.722 4.350 0.056 -0.097 0.330 68 T C -1.108 173.621 174.700 0.048 0.000 1.321 68 T CA -1.486 60.631 62.100 0.029 0.000 1.067 68 T CB 3.089 71.969 68.868 0.020 0.000 1.235 68 T HN -0.986 7.155 8.240 -0.044 0.072 0.479 69 V N 3.862 123.854 119.914 0.131 0.000 2.392 69 V HA -0.510 3.964 4.120 0.591 0.000 0.249 69 V C 0.237 176.258 176.094 -0.123 0.000 1.059 69 V CA 4.679 67.105 62.300 0.209 0.000 1.051 69 V CB 0.126 32.062 31.823 0.188 0.000 0.658 69 V HN -0.142 8.131 8.190 0.138 0.000 0.455 70 E N -1.483 118.602 120.200 -0.191 0.000 2.209 70 E HA -0.344 3.790 4.350 -0.359 0.000 0.196 70 E C 1.533 178.088 176.600 -0.075 0.000 0.993 70 E CA 2.627 58.904 56.400 -0.204 0.000 0.819 70 E CB -0.869 28.750 29.700 -0.135 0.000 0.745 70 E HN 0.401 8.683 8.360 -0.110 0.012 0.477 71 D N -0.034 120.344 120.400 -0.037 0.000 2.087 71 D HA -0.226 4.438 4.640 0.041 0.000 0.201 71 D C 2.187 178.432 176.300 -0.091 0.000 0.980 71 D CA 3.193 57.205 54.000 0.021 0.000 0.849 71 D CB -0.444 40.431 40.800 0.125 0.000 1.001 71 D HN -0.456 7.746 8.370 -0.026 0.152 0.452 72 F N 0.616 120.231 119.950 -0.559 0.000 2.192 72 F HA -0.387 2.976 4.527 -1.940 0.000 0.301 72 F C 1.366 176.955 175.800 -0.351 0.000 1.079 72 F CA 2.568 59.770 58.000 -1.330 0.000 1.303 72 F CB -0.463 37.357 39.000 -1.967 0.000 1.024 72 F HN -0.676 7.477 8.300 -0.245 0.000 0.494 73 W N -0.489 120.119 121.300 -1.153 0.000 2.355 73 W HA -0.436 3.493 4.660 -1.218 0.000 0.309 73 W C 1.767 178.027 176.519 -0.433 0.000 1.206 73 W CA 4.954 61.756 57.345 -0.905 0.000 1.284 73 W CB -0.978 28.119 29.460 -0.606 0.000 1.145 73 W HN 0.221 8.126 8.180 -0.410 0.029 0.502 74 A N -1.917 120.850 122.820 -0.088 0.000 1.978 74 A HA -0.224 3.978 4.320 -0.195 0.000 0.220 74 A C 1.609 179.035 177.584 -0.263 0.000 1.170 74 A CA 2.708 54.657 52.037 -0.146 0.000 0.636 74 A CB -1.087 17.904 19.000 -0.016 0.000 0.810 74 A HN -0.482 7.556 8.150 -0.052 0.081 0.448 75 L N -3.276 117.903 121.223 -0.075 0.000 2.209 75 L HA -0.145 4.272 4.340 0.128 0.000 0.207 75 L C 1.586 178.477 176.870 0.036 0.000 1.094 75 L CA 1.773 56.653 54.840 0.067 0.000 0.790 75 L CB -0.649 41.570 42.059 0.267 0.000 0.932 75 L HN -0.595 7.464 8.230 -0.079 0.124 0.447 76 Y N 0.863 121.068 120.300 -0.158 0.000 2.165 76 Y HA -0.563 4.007 4.550 0.033 0.000 0.286 76 Y C 2.297 178.090 175.900 -0.177 0.000 1.155 76 Y CA 3.804 61.835 58.100 -0.115 0.000 1.164 76 Y CB -0.269 38.046 38.460 -0.242 0.000 0.978 76 Y HN 0.567 8.633 8.280 -0.028 0.198 0.513 77 N N -4.722 113.783 118.700 -0.324 0.000 2.512 77 N HA -0.222 4.280 4.740 -0.397 0.000 0.183 77 N C -0.287 175.078 175.510 -0.242 0.000 1.073 77 N CA 2.277 55.102 53.050 -0.375 0.000 0.911 77 N CB 0.185 38.452 38.487 -0.367 0.000 0.964 77 N HN -0.582 7.616 8.380 -0.292 0.007 0.447 78 H N -4.013 114.993 119.070 -0.106 0.000 2.740 78 H HA 0.200 4.699 4.556 -0.094 0.000 0.265 78 H C 0.432 175.697 175.328 -0.106 0.000 0.978 78 H CA 0.216 56.212 56.048 -0.087 0.000 1.198 78 H CB 1.471 31.207 29.762 -0.043 0.000 1.467 78 H HN -0.334 7.600 8.280 -0.231 0.207 0.511 79 I N -0.360 120.195 120.570 -0.026 0.000 3.883 79 I HA 0.198 4.321 4.170 -0.078 0.000 0.305 79 I C -1.415 174.598 176.117 -0.174 0.000 1.247 79 I CA 0.069 61.322 61.300 -0.079 0.000 1.350 79 I CB 2.209 40.187 38.000 -0.037 0.000 1.194 79 I HN 0.040 8.094 8.210 -0.065 0.117 0.441 80 Q N 1.848 121.460 119.800 -0.314 0.000 2.472 80 Q HA 0.008 4.138 4.340 -0.349 0.000 0.227 80 Q C -1.047 174.740 176.000 -0.356 0.000 1.156 80 Q CA 0.294 55.818 55.803 -0.465 0.000 0.924 80 Q CB -0.626 27.456 28.738 -1.093 0.000 1.354 80 Q HN 0.258 8.200 8.270 -0.343 0.122 0.525 81 L N -0.444 120.643 121.223 -0.227 0.000 2.914 81 L HA 0.127 4.371 4.340 -0.160 0.000 0.428 81 L C -1.101 175.702 176.870 -0.111 0.000 1.064 81 L CA 0.149 54.892 54.840 -0.161 0.000 1.247 81 L CB -0.964 41.008 42.059 -0.145 0.000 1.239 81 L HN -0.185 7.923 8.230 -0.203 0.000 0.460 82 S N -0.972 114.665 115.700 -0.105 0.000 3.561 82 S HA -0.332 4.102 4.470 -0.061 0.000 0.318 82 S C 0.393 174.954 174.600 -0.065 0.000 1.181 82 S CA 1.072 59.230 58.200 -0.070 0.000 0.916 82 S CB -0.549 62.618 63.200 -0.054 0.000 0.966 82 S HN 0.306 8.540 8.310 -0.127 0.000 0.550 83 S N 0.495 116.145 115.700 -0.084 0.000 2.387 83 S HA -0.115 4.309 4.470 -0.075 0.000 0.226 83 S C 0.577 175.119 174.600 -0.097 0.000 1.026 83 S CA 2.113 60.260 58.200 -0.088 0.000 0.972 83 S CB 0.660 63.801 63.200 -0.098 0.000 0.814 83 S HN -0.192 8.030 8.310 -0.102 0.027 0.477 84 N N -2.796 115.847 118.700 -0.094 0.000 2.471 84 N HA 0.056 4.756 4.740 -0.067 0.000 0.270 84 N C -1.465 174.100 175.510 0.093 0.000 1.490 84 N CA -0.258 52.741 53.050 -0.085 0.000 0.850 84 N CB 1.092 39.350 38.487 -0.381 0.000 1.411 84 N HN -0.083 8.247 8.380 -0.083 0.000 0.488 85 L N 0.217 121.469 121.223 0.049 0.000 2.928 85 L HA 0.185 4.598 4.340 0.122 0.000 0.236 85 L C -0.736 176.172 176.870 0.062 0.000 1.290 85 L CA -0.776 54.104 54.840 0.066 0.000 1.099 85 L CB -0.867 41.194 42.059 0.003 0.000 1.437 85 L HN -0.383 7.847 8.230 -0.000 0.000 0.493 86 M N -0.439 119.217 119.600 0.092 0.000 2.197 86 M HA 0.278 4.785 4.480 0.046 0.000 0.305 86 M C -2.187 174.153 176.300 0.067 0.000 1.162 86 M CA -3.742 51.601 55.300 0.071 0.000 1.099 86 M CB -0.918 31.730 32.600 0.080 0.000 1.430 86 M HN -0.754 7.518 8.290 0.134 0.098 0.481 87 P HA -0.171 4.352 4.420 0.027 -0.087 0.265 87 P C 0.402 177.723 177.300 0.036 0.000 1.193 87 P CA 0.410 63.531 63.100 0.036 0.000 0.765 87 P CB 0.322 32.043 31.700 0.034 0.000 0.823 88 G N 2.682 111.489 108.800 0.012 0.000 2.148 88 G HA2 -0.435 3.518 3.960 -0.011 0.000 0.254 88 G HA3 -0.435 3.542 3.960 0.030 0.000 0.254 88 G C -0.618 174.245 174.900 -0.062 0.000 0.981 88 G CA 0.301 45.400 45.100 -0.001 0.000 0.670 88 G HN 0.168 8.461 8.290 0.006 0.000 0.528 89 C N 0.296 119.549 119.300 -0.079 0.000 2.370 89 C HA -0.019 4.218 4.460 -0.372 0.000 0.354 89 C C -2.005 172.747 174.990 -0.397 0.000 1.218 89 C CA 1.391 60.278 59.018 -0.219 0.000 2.154 89 C CB 1.974 29.776 27.740 0.103 0.000 2.391 89 C HN -0.544 7.622 8.230 -0.026 0.048 0.540 90 D N 1.489 121.379 120.400 -0.850 0.000 2.661 90 D HA 0.867 5.480 4.640 -0.442 -0.238 0.228 90 D C -1.794 174.024 176.300 -0.804 0.000 1.210 90 D CA -1.266 52.188 54.000 -0.909 0.000 0.826 90 D CB 4.580 44.425 40.800 -1.592 0.000 1.542 90 D HN -0.052 7.537 8.370 -1.303 0.000 0.447 91 Y N 1.279 121.388 120.300 -0.318 0.000 2.513 91 Y HA 0.768 5.567 4.550 0.173 -0.146 0.340 91 Y C -2.986 173.124 175.900 0.349 0.000 1.055 91 Y CA -1.811 56.367 58.100 0.130 0.000 1.020 91 Y CB 3.466 42.111 38.460 0.309 0.000 1.301 91 Y HN 0.260 8.439 8.280 -0.168 0.000 0.453 92 S N 2.329 118.246 115.700 0.362 0.000 2.536 92 S HA 0.784 5.468 4.470 -0.003 -0.216 0.298 92 S C -1.736 172.879 174.600 0.024 0.000 1.083 92 S CA -2.137 56.177 58.200 0.191 0.000 0.995 92 S CB 3.526 67.118 63.200 0.654 0.000 1.058 92 S HN 1.052 9.662 8.310 0.708 0.124 0.488 93 L N 3.900 125.051 121.223 -0.120 0.000 2.427 93 L HA 1.035 5.584 4.340 -0.056 -0.242 0.264 93 L C -1.964 174.770 176.870 -0.228 0.000 0.989 93 L CA -0.605 54.200 54.840 -0.058 0.000 0.865 93 L CB 1.584 43.820 42.059 0.295 0.000 1.209 93 L HN 0.601 8.656 8.230 -0.098 0.116 0.430 94 F N 2.660 122.624 119.950 0.023 0.000 2.706 94 F HA 0.751 5.244 4.527 -0.243 -0.111 0.328 94 F C -2.013 173.839 175.800 0.086 0.000 1.123 94 F CA -3.222 54.695 58.000 -0.139 0.000 0.978 94 F CB 2.451 41.223 39.000 -0.380 0.000 1.404 94 F HN 0.391 8.106 8.300 -0.975 0.000 0.497 95 K N -1.926 118.678 120.400 0.340 0.000 2.451 95 K HA 0.026 4.731 4.320 0.316 -0.195 0.280 95 K C 1.514 178.338 176.600 0.372 0.000 1.020 95 K CA 0.429 56.896 56.287 0.300 0.000 1.008 95 K CB 0.008 32.619 32.500 0.185 0.000 0.917 95 K HN -0.345 8.047 8.250 0.237 0.000 0.478 96 D N 5.319 125.902 120.400 0.305 0.000 2.265 96 D HA -0.247 4.640 4.640 0.412 0.000 0.208 96 D C 1.023 177.486 176.300 0.273 0.000 0.977 96 D CA 3.219 57.399 54.000 0.301 0.000 0.871 96 D CB -0.515 40.392 40.800 0.178 0.000 0.925 96 D HN 0.302 8.829 8.370 0.261 0.000 0.485 97 G N -2.494 106.432 108.800 0.210 0.000 2.535 97 G HA2 -0.149 3.901 3.960 0.150 0.000 0.218 97 G HA3 -0.149 3.890 3.960 0.131 0.000 0.218 97 G C 0.410 175.404 174.900 0.158 0.000 1.122 97 G CA -0.129 45.067 45.100 0.161 0.000 0.769 97 G HN -0.062 8.304 8.290 0.202 0.045 0.549 98 I N -0.464 120.215 120.570 0.181 0.000 3.094 98 I HA -0.219 4.130 4.170 0.013 -0.172 0.291 98 I C -0.403 175.787 176.117 0.121 0.000 1.250 98 I CA 0.976 62.319 61.300 0.071 0.000 1.401 98 I CB 0.110 38.037 38.000 -0.122 0.000 1.343 98 I HN -0.346 7.838 8.210 0.254 0.178 0.599 99 E N 4.897 125.130 120.200 0.055 0.000 2.393 99 E HA 0.383 4.837 4.350 0.172 0.000 0.273 99 E C -1.889 174.752 176.600 0.070 0.000 0.918 99 E CA -2.864 53.609 56.400 0.122 0.000 0.773 99 E CB 3.286 33.101 29.700 0.191 0.000 1.275 99 E HN -0.041 8.306 8.360 -0.021 0.000 0.451 100 P HA -0.017 4.421 4.420 0.029 0.000 0.238 100 P C -1.088 176.267 177.300 0.093 0.000 1.729 100 P CA 0.246 63.396 63.100 0.084 0.000 1.055 100 P CB -1.243 30.525 31.700 0.113 0.000 1.980 101 M N -2.858 116.769 119.600 0.044 0.000 2.399 101 M HA -0.386 4.082 4.480 -0.020 0.000 0.191 101 M C -1.088 175.308 176.300 0.160 0.000 0.732 101 M CA 1.046 56.370 55.300 0.040 0.000 0.512 101 M CB -2.502 30.103 32.600 0.008 0.000 1.191 101 M HN 0.503 8.726 8.290 -0.013 0.060 0.894 102 W N -0.441 120.835 121.300 -0.040 0.000 4.366 102 W HA 0.108 4.754 4.660 -0.023 0.000 0.201 102 W C -0.629 175.875 176.519 -0.025 0.000 0.994 102 W CA 1.338 58.670 57.345 -0.023 0.000 2.324 102 W CB 1.144 30.602 29.460 -0.003 0.000 1.011 102 W HN -0.540 7.765 8.180 0.208 0.000 0.846 103 E N -1.665 118.592 120.200 0.095 0.000 2.399 103 E HA 0.008 4.230 4.350 -0.213 0.000 0.205 103 E C 0.148 176.739 176.600 -0.014 0.000 0.906 103 E CA 0.973 57.353 56.400 -0.034 0.000 0.998 103 E CB 1.219 30.995 29.700 0.126 0.000 1.002 103 E HN -0.266 8.396 8.360 0.338 -0.099 0.501 104 D N -0.074 120.340 120.400 0.023 0.000 2.395 104 D HA -0.001 4.626 4.640 -0.021 0.000 0.226 104 D C 0.937 177.196 176.300 -0.068 0.000 1.146 104 D CA 0.465 54.454 54.000 -0.019 0.000 0.830 104 D CB 0.031 40.824 40.800 -0.012 0.000 0.958 104 D HN 0.172 8.590 8.370 0.081 0.000 0.501 105 E N 0.444 120.593 120.200 -0.086 0.000 2.267 105 E HA -0.358 3.911 4.350 -0.135 0.000 0.197 105 E C 1.459 177.960 176.600 -0.165 0.000 0.998 105 E CA 2.834 59.156 56.400 -0.131 0.000 0.830 105 E CB -0.514 29.105 29.700 -0.136 0.000 0.751 105 E HN 0.375 8.586 8.360 -0.078 0.102 0.491 106 K N -1.443 118.882 120.400 -0.126 0.000 2.211 106 K HA -0.346 3.885 4.320 -0.148 0.000 0.204 106 K C 1.931 178.460 176.600 -0.119 0.000 1.047 106 K CA 2.860 59.074 56.287 -0.121 0.000 0.935 106 K CB -0.372 32.083 32.500 -0.075 0.000 0.728 106 K HN 0.061 8.203 8.250 -0.100 0.048 0.452 107 N N -3.126 115.520 118.700 -0.089 0.000 2.223 107 N HA -0.243 4.528 4.740 0.052 0.000 0.185 107 N C 1.288 176.736 175.510 -0.104 0.000 1.016 107 N CA 2.261 55.310 53.050 -0.002 0.000 0.863 107 N CB -0.475 38.057 38.487 0.075 0.000 0.983 107 N HN -0.029 8.144 8.380 -0.093 0.150 0.429 108 K N -2.003 118.240 120.400 -0.262 0.000 2.243 108 K HA -0.122 3.964 4.320 -0.390 0.000 0.201 108 K C 1.632 177.815 176.600 -0.695 0.000 1.051 108 K CA 0.854 56.890 56.287 -0.419 0.000 0.970 108 K CB 0.103 32.365 32.500 -0.397 0.000 0.755 108 K HN -0.225 7.743 8.250 -0.240 0.138 0.465 109 R N -3.173 116.953 120.500 -0.623 0.000 2.240 109 R HA -0.098 3.526 4.340 -1.193 0.000 0.203 109 R C 0.797 176.969 176.300 -0.213 0.000 1.011 109 R CA 1.429 57.175 56.100 -0.591 0.000 1.007 109 R CB 0.415 30.519 30.300 -0.326 0.000 0.911 109 R HN -0.645 7.272 8.270 -0.419 0.102 0.468 110 G N -3.523 105.178 108.800 -0.166 0.000 2.608 110 G HA2 0.057 4.047 3.960 -0.066 0.000 0.212 110 G HA3 0.057 4.218 3.960 -0.061 -0.238 0.212 110 G C -1.786 173.052 174.900 -0.103 0.000 1.572 110 G CA -0.389 44.658 45.100 -0.088 0.000 1.064 110 G HN -0.539 7.483 8.290 -0.193 0.152 0.556 111 G N -3.483 105.239 108.800 -0.131 0.000 2.766 111 G HA2 0.943 4.726 3.960 -0.295 0.000 0.288 111 G HA3 0.943 4.776 3.960 -0.211 0.000 0.288 111 G C -2.804 171.894 174.900 -0.337 0.000 1.408 111 G CA -0.812 44.138 45.100 -0.250 0.000 0.852 111 G HN -0.599 7.630 8.290 -0.102 0.000 0.487 112 R N -4.501 115.693 120.500 -0.510 0.000 2.687 112 R HA 0.760 4.713 4.340 -0.872 -0.136 0.265 112 R C -2.441 173.642 176.300 -0.362 0.000 1.048 112 R CA -0.914 54.883 56.100 -0.505 0.000 0.884 112 R CB 2.960 33.189 30.300 -0.118 0.000 1.258 112 R HN 0.118 7.976 8.270 -0.687 0.000 0.469 113 W N -1.569 119.850 121.300 0.199 0.000 2.570 113 W HA 0.361 5.268 4.660 0.258 -0.092 0.337 113 W C -1.924 174.645 176.519 0.084 0.000 1.067 113 W CA -1.750 55.704 57.345 0.182 0.000 1.229 113 W CB 2.834 32.370 29.460 0.128 0.000 1.355 113 W HN 0.483 8.792 8.180 0.215 0.000 0.555 114 L N 1.830 123.223 121.223 0.282 0.000 2.333 114 L HA 0.541 5.121 4.340 0.200 -0.120 0.280 114 L C -2.276 174.710 176.870 0.193 0.000 1.004 114 L CA -1.338 53.614 54.840 0.187 0.000 0.820 114 L CB 2.988 45.097 42.059 0.083 0.000 1.247 114 L HN 0.960 9.236 8.230 0.267 0.115 0.416 115 I N 3.369 124.059 120.570 0.200 0.000 2.603 115 I HA 0.374 4.647 4.170 0.171 0.000 0.300 115 I C -0.989 175.224 176.117 0.160 0.000 1.017 115 I CA -1.598 59.818 61.300 0.193 0.000 1.098 115 I CB 3.222 41.376 38.000 0.257 0.000 1.279 115 I HN 0.893 9.226 8.210 0.205 0.000 0.437 116 T N 2.566 117.201 114.554 0.134 0.000 2.853 116 T HA 0.129 4.548 4.350 0.115 0.000 0.317 116 T C -0.916 173.865 174.700 0.135 0.000 1.059 116 T CA -1.085 61.085 62.100 0.117 0.000 0.954 116 T CB 0.639 69.561 68.868 0.089 0.000 0.994 116 T HN 0.015 8.329 8.240 0.124 0.000 0.479 117 L N 5.957 127.274 121.223 0.156 0.000 2.325 117 L HA 0.265 4.729 4.340 0.206 0.000 0.279 117 L C -2.053 174.893 176.870 0.127 0.000 1.054 117 L CA -0.794 54.154 54.840 0.180 0.000 0.804 117 L CB 3.711 45.905 42.059 0.225 0.000 1.200 117 L HN 0.634 8.873 8.230 0.150 0.081 0.436 118 N N 1.964 120.735 118.700 0.119 0.000 2.392 118 N HA 0.111 4.892 4.740 0.069 0.000 0.283 118 N C -0.028 175.518 175.510 0.060 0.000 1.003 118 N CA -0.095 53.003 53.050 0.079 0.000 0.892 118 N CB 1.925 40.455 38.487 0.071 0.000 1.193 118 N HN 0.166 8.634 8.380 0.147 0.000 0.487 119 K N 5.215 125.640 120.400 0.042 0.000 2.281 119 K HA -0.424 3.909 4.320 0.021 0.000 0.203 119 K C 1.724 178.332 176.600 0.014 0.000 1.046 119 K CA 3.332 59.633 56.287 0.023 0.000 0.938 119 K CB 0.011 32.520 32.500 0.015 0.000 0.737 119 K HN 0.291 8.566 8.250 0.042 0.000 0.458 120 Q N -2.066 117.747 119.800 0.021 0.000 2.077 120 Q HA -0.257 4.088 4.340 0.008 0.000 0.206 120 Q C 1.120 177.123 176.000 0.005 0.000 0.989 120 Q CA 2.579 58.391 55.803 0.014 0.000 0.853 120 Q CB -0.752 27.999 28.738 0.021 0.000 0.907 120 Q HN 0.260 8.498 8.270 0.030 0.049 0.418 121 Q N -2.754 117.051 119.800 0.009 0.000 2.204 121 Q HA 0.317 4.642 4.340 -0.024 0.000 0.209 121 Q C 0.375 176.345 176.000 -0.050 0.000 0.861 121 Q CA -1.077 54.715 55.803 -0.018 0.000 0.971 121 Q CB -0.020 28.716 28.738 -0.004 0.000 1.095 121 Q HN -0.386 7.899 8.270 0.026 0.000 0.486 122 R N 0.264 120.749 120.500 -0.025 0.000 2.139 122 R HA -0.474 3.921 4.340 -0.022 -0.067 0.243 122 R C 1.445 177.709 176.300 -0.059 0.000 1.145 122 R CA 3.437 59.518 56.100 -0.031 0.000 0.976 122 R CB -0.971 29.320 30.300 -0.016 0.000 0.866 122 R HN -0.382 7.666 8.270 -0.008 0.218 0.449 123 R N -2.093 118.373 120.500 -0.057 0.000 2.115 123 R HA -0.375 3.935 4.340 -0.050 0.000 0.239 123 R C 1.355 177.604 176.300 -0.084 0.000 1.133 123 R CA 3.275 59.340 56.100 -0.059 0.000 0.935 123 R CB -0.682 29.590 30.300 -0.047 0.000 0.853 123 R HN 0.419 8.638 8.270 -0.046 0.023 0.433 124 S N -3.952 111.674 115.700 -0.123 0.000 2.412 124 S HA 0.050 4.442 4.470 -0.131 0.000 0.223 124 S C 1.329 175.704 174.600 -0.375 0.000 1.048 124 S CA 2.067 60.160 58.200 -0.178 0.000 0.954 124 S CB 1.188 64.301 63.200 -0.145 0.000 0.840 124 S HN -0.617 7.626 8.310 -0.112 0.000 0.503 125 D N 3.412 123.513 120.400 -0.498 0.000 2.077 125 D HA -0.167 3.139 4.640 -2.222 0.000 0.196 125 D C 2.047 177.932 176.300 -0.692 0.000 0.986 125 D CA 3.642 56.962 54.000 -1.132 0.000 0.829 125 D CB -0.242 40.223 40.800 -0.557 0.000 0.983 125 D HN 0.414 8.598 8.370 -0.309 0.000 0.453 126 L N -1.137 119.980 121.223 -0.177 0.000 2.093 126 L HA -0.262 4.205 4.340 0.212 0.000 0.208 126 L C 1.421 178.369 176.870 0.129 0.000 1.085 126 L CA 3.141 58.020 54.840 0.065 0.000 0.755 126 L CB -0.677 41.409 42.059 0.046 0.000 0.904 126 L HN -0.738 7.307 8.230 -0.153 0.093 0.435 127 D N -1.087 119.327 120.400 0.022 0.000 2.123 127 D HA -0.153 4.602 4.640 0.192 0.000 0.200 127 D C 2.364 178.733 176.300 0.114 0.000 0.976 127 D CA 2.780 56.837 54.000 0.094 0.000 0.831 127 D CB 0.276 41.089 40.800 0.020 0.000 0.974 127 D HN -0.238 8.077 8.370 -0.069 0.013 0.469 128 R N -0.647 119.837 120.500 -0.028 0.000 2.057 128 R HA -0.168 4.208 4.340 0.060 0.000 0.224 128 R C 2.382 178.799 176.300 0.194 0.000 1.136 128 R CA 2.012 58.119 56.100 0.012 0.000 0.968 128 R CB -0.293 29.939 30.300 -0.113 0.000 0.863 128 R HN -0.038 8.019 8.270 -0.173 0.110 0.433 129 F N -1.575 118.451 119.950 0.128 0.000 2.161 129 F HA -0.176 4.380 4.527 0.048 0.000 0.300 129 F C 2.018 177.963 175.800 0.242 0.000 1.089 129 F CA 1.360 59.442 58.000 0.136 0.000 1.282 129 F CB -1.300 37.783 39.000 0.138 0.000 1.010 129 F HN 0.551 8.571 8.300 -0.271 0.116 0.485 130 W N 0.015 121.489 121.300 0.291 0.000 2.408 130 W HA -0.128 4.690 4.660 0.263 0.000 0.311 130 W C 1.696 178.298 176.519 0.138 0.000 1.190 130 W CA 2.684 60.168 57.345 0.232 0.000 1.321 130 W CB 0.912 30.516 29.460 0.239 0.000 1.143 130 W HN -0.430 8.064 8.180 0.543 0.011 0.501 131 L N -0.585 120.781 121.223 0.237 0.000 2.043 131 L HA -0.511 3.808 4.340 -0.037 0.000 0.212 131 L C 1.829 178.670 176.870 -0.049 0.000 1.075 131 L CA 3.719 58.589 54.840 0.051 0.000 0.752 131 L CB -0.312 41.812 42.059 0.109 0.000 0.891 131 L HN -0.604 7.859 8.230 0.388 0.000 0.432 132 E N -2.033 118.175 120.200 0.014 0.000 2.051 132 E HA -0.347 3.974 4.350 -0.048 0.000 0.192 132 E C 2.312 178.828 176.600 -0.140 0.000 0.991 132 E CA 3.315 59.697 56.400 -0.031 0.000 0.799 132 E CB -0.116 29.608 29.700 0.041 0.000 0.748 132 E HN -0.055 8.358 8.360 0.104 0.009 0.449 133 T N 1.419 115.903 114.554 -0.116 0.000 2.652 133 T HA -0.455 3.815 4.350 -0.134 0.000 0.267 133 T C 1.825 176.275 174.700 -0.417 0.000 1.039 133 T CA 4.426 66.395 62.100 -0.217 0.000 1.153 133 T CB -0.196 68.529 68.868 -0.239 0.000 0.863 133 T HN -0.624 7.529 8.240 -0.017 0.077 0.428 134 L N 1.738 122.614 121.223 -0.579 0.000 1.978 134 L HA -0.492 3.409 4.340 -0.731 0.000 0.218 134 L C 2.056 178.692 176.870 -0.391 0.000 1.075 134 L CA 3.428 57.910 54.840 -0.598 0.000 0.767 134 L CB -0.474 41.243 42.059 -0.571 0.000 0.890 134 L HN 0.000 7.823 8.230 -0.679 0.000 0.434 135 L N -3.436 117.664 121.223 -0.204 0.000 2.201 135 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 135 L C 2.608 179.348 176.870 -0.217 0.000 1.105 135 L CA 2.597 57.381 54.840 -0.094 0.000 0.775 135 L CB -1.792 40.269 42.059 0.002 0.000 0.913 135 L HN -0.547 7.572 8.230 -0.186 0.000 0.440 136 C N -0.273 118.806 119.300 -0.369 0.000 2.475 136 C HA -0.284 3.935 4.460 -0.546 -0.086 0.279 136 C C 2.358 176.993 174.990 -0.592 0.000 1.322 136 C CA 4.814 63.434 59.018 -0.663 0.000 1.734 136 C CB -0.362 26.725 27.740 -1.088 0.000 2.005 136 C HN 0.395 8.180 8.230 -0.349 0.235 0.495 137 L N 1.197 122.210 121.223 -0.351 0.000 2.017 137 L HA -0.396 4.082 4.340 0.230 0.000 0.208 137 L C 1.378 178.101 176.870 -0.246 0.000 1.073 137 L CA 3.524 58.264 54.840 -0.167 0.000 0.745 137 L CB 0.035 41.849 42.059 -0.409 0.000 0.894 137 L HN 0.486 8.282 8.230 -0.393 0.198 0.432 138 I N -8.670 111.702 120.570 -0.329 0.000 2.400 138 I HA -0.021 4.019 4.170 -0.216 0.000 0.248 138 I C 0.276 176.344 176.117 -0.082 0.000 1.109 138 I CA 1.791 62.973 61.300 -0.197 0.000 1.425 138 I CB 0.875 38.831 38.000 -0.074 0.000 1.094 138 I HN -0.762 7.219 8.210 -0.382 0.000 0.425 139 G N -1.179 107.567 108.800 -0.090 0.000 3.627 139 G HA2 0.092 4.023 3.960 -0.048 0.000 0.295 139 G HA3 0.092 4.047 3.960 -0.007 0.000 0.295 139 G C -2.062 172.781 174.900 -0.094 0.000 2.784 139 G CA 0.775 45.842 45.100 -0.055 0.000 0.644 139 G HN -0.209 7.881 8.290 -0.132 0.120 0.341 140 E N 3.135 123.226 120.200 -0.181 0.000 2.720 140 E HA 0.106 4.370 4.350 -0.144 0.000 0.298 140 E C -0.703 175.640 176.600 -0.428 0.000 1.150 140 E CA 0.429 56.690 56.400 -0.232 0.000 0.921 140 E CB 3.050 32.624 29.700 -0.209 0.000 1.164 140 E HN -0.626 7.618 8.360 -0.193 0.000 0.447 141 S N 3.886 119.405 115.700 -0.302 0.000 2.557 141 S HA -0.316 4.044 4.470 -0.184 0.000 0.240 141 S C 0.391 174.886 174.600 -0.174 0.000 1.210 141 S CA 3.010 61.023 58.200 -0.312 0.000 2.526 141 S CB -0.840 62.041 63.200 -0.532 0.000 1.373 141 S HN 0.741 8.937 8.310 -0.190 0.000 0.497 142 F N -0.582 119.283 119.950 -0.142 0.000 2.661 142 F HA -0.048 4.336 4.527 -0.238 0.000 0.298 142 F C 0.744 176.532 175.800 -0.020 0.000 1.137 142 F CA -1.077 56.837 58.000 -0.144 0.000 1.454 142 F CB -0.018 38.901 39.000 -0.136 0.000 1.103 142 F HN -0.045 7.599 8.300 -0.993 0.060 0.577 143 D N -2.036 118.413 120.400 0.083 0.000 3.819 143 D HA -0.474 4.189 4.640 0.038 0.000 0.273 143 D C 0.955 177.332 176.300 0.127 0.000 2.114 143 D CA 2.353 56.421 54.000 0.114 0.000 1.109 143 D CB 0.697 41.627 40.800 0.217 0.000 0.950 143 D HN -0.555 7.608 8.370 -0.051 0.177 1.132 144 D N -0.082 120.354 120.400 0.060 0.000 2.228 144 D HA -0.325 4.305 4.640 -0.017 0.000 0.203 144 D C 2.242 178.520 176.300 -0.038 0.000 0.988 144 D CA 3.300 57.276 54.000 -0.040 0.000 0.864 144 D CB -0.212 40.503 40.800 -0.142 0.000 0.928 144 D HN 0.438 8.843 8.370 0.059 0.000 0.469 145 Y N -0.958 119.363 120.300 0.036 0.000 2.365 145 Y HA -0.381 4.194 4.550 0.041 0.000 0.287 145 Y C 2.002 177.926 175.900 0.039 0.000 1.162 145 Y CA 2.227 60.353 58.100 0.043 0.000 1.260 145 Y CB -1.063 37.430 38.460 0.055 0.000 0.976 145 Y HN -0.407 7.983 8.280 0.239 0.033 0.548 146 S N -0.076 115.742 115.700 0.195 0.000 2.440 146 S HA -0.396 4.143 4.470 0.114 0.000 0.238 146 S C 2.145 176.770 174.600 0.043 0.000 1.010 146 S CA 2.518 60.794 58.200 0.126 0.000 0.972 146 S CB -0.284 63.008 63.200 0.152 0.000 0.774 146 S HN 0.105 8.381 8.310 0.213 0.163 0.501 147 D N 0.915 121.333 120.400 0.031 0.000 2.239 147 D HA -0.303 4.335 4.640 -0.004 0.000 0.202 147 D C 0.898 177.205 176.300 0.011 0.000 0.993 147 D CA 3.162 57.166 54.000 0.007 0.000 0.874 147 D CB -0.313 40.484 40.800 -0.005 0.000 0.922 147 D HN 0.009 8.236 8.370 0.038 0.166 0.464 148 D N -3.326 117.094 120.400 0.033 0.000 2.162 148 D HA -0.152 4.500 4.640 0.021 0.000 0.203 148 D C 1.009 177.310 176.300 0.003 0.000 0.967 148 D CA 1.254 55.272 54.000 0.030 0.000 0.840 148 D CB 0.295 41.135 40.800 0.066 0.000 0.972 148 D HN -0.307 8.059 8.370 0.059 0.040 0.482 149 V N 2.217 122.127 119.914 -0.007 0.000 2.486 149 V HA -0.462 3.744 4.120 -0.038 -0.109 0.290 149 V C 0.550 176.568 176.094 -0.127 0.000 0.991 149 V CA 1.173 63.437 62.300 -0.060 0.000 1.142 149 V CB -0.946 30.825 31.823 -0.088 0.000 0.926 149 V HN -0.290 7.805 8.190 0.014 0.104 0.472 150 C N 7.686 126.891 119.300 -0.158 0.000 2.446 150 C HA -0.297 4.096 4.460 -0.111 0.000 0.277 150 C C -0.727 174.020 174.990 -0.405 0.000 1.275 150 C CA 1.462 60.355 59.018 -0.209 0.000 1.727 150 C CB 0.954 28.617 27.740 -0.129 0.000 2.010 150 C HN 0.354 8.516 8.230 -0.114 0.000 0.486 151 G N -6.854 101.469 108.800 -0.795 0.000 2.342 151 G HA2 0.095 3.835 3.960 -0.487 0.000 0.297 151 G HA3 0.095 3.512 3.960 -0.914 -0.005 0.297 151 G C -3.779 170.407 174.900 -1.189 0.000 1.313 151 G CA 0.093 44.651 45.100 -0.902 0.000 0.830 151 G HN -0.719 7.104 8.290 -0.779 0.000 0.506 152 A N -1.958 120.488 122.820 -0.624 0.000 2.422 152 A HA 0.847 5.148 4.320 -0.148 -0.070 0.302 152 A C -2.192 175.468 177.584 0.127 0.000 1.041 152 A CA -1.147 50.776 52.037 -0.190 0.000 0.708 152 A CB 3.712 22.632 19.000 -0.132 0.000 1.257 152 A HN 0.238 8.023 8.150 -0.418 0.114 0.414 153 V N 3.666 123.852 119.914 0.454 0.000 2.483 153 V HA 0.613 5.020 4.120 0.136 -0.205 0.295 153 V C -0.862 175.304 176.094 0.121 0.000 1.035 153 V CA -1.458 61.019 62.300 0.296 0.000 0.896 153 V CB 2.669 34.756 31.823 0.440 0.000 0.986 153 V HN 0.531 9.007 8.190 0.629 0.091 0.447 154 V N 6.215 126.106 119.914 -0.038 0.000 2.350 154 V HA 0.515 4.873 4.120 0.130 -0.160 0.285 154 V C -1.385 174.714 176.094 0.008 0.000 1.014 154 V CA -1.597 60.736 62.300 0.054 0.000 0.831 154 V CB 0.623 32.528 31.823 0.138 0.000 1.000 154 V HN 1.293 9.265 8.190 -0.195 0.101 0.433 155 N N 7.209 125.917 118.700 0.013 0.000 2.417 155 N HA 0.392 5.216 4.740 -0.126 -0.160 0.274 155 N C -0.785 174.724 175.510 -0.002 0.000 0.987 155 N CA -1.498 51.523 53.050 -0.048 0.000 0.912 155 N CB 2.133 40.587 38.487 -0.055 0.000 1.177 155 N HN 0.096 8.511 8.380 0.059 0.000 0.490 156 V N 3.195 123.103 119.914 -0.011 0.000 2.294 156 V HA 0.268 4.562 4.120 0.031 -0.155 0.272 156 V C -0.577 175.521 176.094 0.006 0.000 1.027 156 V CA -0.866 61.443 62.300 0.015 0.000 0.823 156 V CB 0.207 32.045 31.823 0.026 0.000 1.030 156 V HN -0.076 8.090 8.190 -0.041 0.000 0.457 157 R N 5.160 125.667 120.500 0.012 0.000 2.387 157 R HA -0.069 4.273 4.340 0.003 0.000 0.321 157 R C -0.031 176.280 176.300 0.018 0.000 1.174 157 R CA -0.199 55.907 56.100 0.011 0.000 1.002 157 R CB -1.672 28.636 30.300 0.013 0.000 1.028 157 R HN 0.497 8.778 8.270 0.020 0.000 0.482 158 A N 6.940 129.770 122.820 0.018 0.000 3.669 158 A HA -0.476 3.858 4.320 0.024 0.000 0.348 158 A C -0.755 176.841 177.584 0.021 0.000 1.734 158 A CA 3.141 55.191 52.037 0.021 0.000 0.908 158 A CB -1.948 17.064 19.000 0.021 0.000 1.468 158 A HN 0.390 8.550 8.150 0.016 0.000 0.604 159 K N 2.152 122.565 120.400 0.021 0.000 2.391 159 K HA 0.074 4.404 4.320 0.018 0.000 0.197 159 K C -0.120 176.495 176.600 0.026 0.000 1.087 159 K CA -0.293 56.007 56.287 0.020 0.000 1.012 159 K CB 1.774 34.285 32.500 0.018 0.000 0.925 159 K HN -0.146 8.105 8.250 0.021 0.012 0.547 160 G N 1.136 109.955 108.800 0.031 0.000 2.338 160 G HA2 -0.019 3.969 3.960 0.046 0.000 0.295 160 G HA3 -0.019 3.966 3.960 0.042 0.000 0.295 160 G C -2.792 172.137 174.900 0.048 0.000 1.132 160 G CA -0.185 44.940 45.100 0.042 0.000 0.922 160 G HN -0.067 8.157 8.290 0.027 0.083 0.427 161 D N 3.916 124.353 120.400 0.062 0.000 2.256 161 D HA 0.052 4.726 4.640 0.057 0.000 0.250 161 D C -1.039 175.325 176.300 0.106 0.000 1.093 161 D CA -1.129 52.915 54.000 0.074 0.000 0.882 161 D CB 1.632 42.476 40.800 0.072 0.000 1.185 161 D HN -0.036 8.373 8.370 0.065 0.000 0.437 162 K N 2.099 122.563 120.400 0.107 0.000 2.371 162 K HA 0.437 4.954 4.320 0.152 -0.106 0.251 162 K C -1.085 175.619 176.600 0.174 0.000 0.934 162 K CA -1.783 54.583 56.287 0.131 0.000 0.798 162 K CB 3.315 35.868 32.500 0.088 0.000 1.204 162 K HN -0.041 8.169 8.250 0.086 0.091 0.427 163 I N 0.801 121.505 120.570 0.223 0.000 2.545 163 I HA 0.352 4.790 4.170 0.262 -0.110 0.292 163 I C -2.230 174.022 176.117 0.225 0.000 1.040 163 I CA -1.159 60.303 61.300 0.270 0.000 1.068 163 I CB 3.972 42.206 38.000 0.390 0.000 1.251 163 I HN 0.081 8.422 8.210 0.219 0.000 0.424 164 A N 5.727 128.678 122.820 0.219 0.000 2.449 164 A HA 1.123 5.780 4.320 0.254 -0.184 0.302 164 A C -1.849 175.918 177.584 0.306 0.000 1.048 164 A CA -2.205 49.984 52.037 0.253 0.000 0.708 164 A CB 3.823 22.954 19.000 0.218 0.000 1.274 164 A HN 1.057 9.238 8.150 0.219 0.101 0.410 165 I N 0.509 121.300 120.570 0.369 0.000 2.498 165 I HA 0.458 4.816 4.170 0.094 -0.132 0.290 165 I C -1.634 174.689 176.117 0.345 0.000 1.032 165 I CA -0.902 60.577 61.300 0.299 0.000 1.073 165 I CB 3.468 41.587 38.000 0.199 0.000 1.251 165 I HN 0.061 8.537 8.210 0.443 0.000 0.426 166 W N 4.171 125.440 121.300 -0.051 0.000 2.573 166 W HA 0.822 5.411 4.660 -0.390 -0.162 0.326 166 W C -0.600 175.811 176.519 -0.181 0.000 1.049 166 W CA -4.154 53.065 57.345 -0.210 0.000 1.220 166 W CB 0.969 30.327 29.460 -0.170 0.000 1.373 166 W HN 1.310 9.097 8.180 -0.456 0.119 0.507 167 T N 5.079 119.575 114.554 -0.097 0.000 2.909 167 T HA 0.155 4.486 4.350 -0.031 0.000 0.289 167 T C 0.387 175.080 174.700 -0.011 0.000 1.005 167 T CA -0.223 61.839 62.100 -0.063 0.000 1.084 167 T CB 1.680 70.491 68.868 -0.095 0.000 0.975 167 T HN 0.842 8.818 8.240 -0.218 0.133 0.509 168 T N 3.476 118.026 114.554 -0.006 0.000 2.812 168 T HA -0.234 4.118 4.350 0.004 0.000 0.264 168 T C -0.763 173.928 174.700 -0.015 0.000 1.042 168 T CA 2.958 65.054 62.100 -0.005 0.000 1.140 168 T CB 0.052 68.916 68.868 -0.007 0.000 0.870 168 T HN 0.218 8.339 8.240 -0.006 0.116 0.445 169 E N -0.796 119.402 120.200 -0.004 0.000 2.183 169 E HA 0.230 4.571 4.350 -0.016 0.000 0.250 169 E C -0.690 175.914 176.600 0.006 0.000 0.901 169 E CA -1.698 54.701 56.400 -0.002 0.000 0.741 169 E CB -1.100 28.606 29.700 0.011 0.000 1.182 169 E HN -0.324 8.040 8.360 0.007 0.000 0.425 170 C N 5.277 124.572 119.300 -0.008 0.000 2.400 170 C HA -0.474 3.988 4.460 0.004 0.000 0.291 170 C C 0.648 175.661 174.990 0.039 0.000 1.372 170 C CA 3.811 62.834 59.018 0.009 0.000 1.800 170 C CB 0.680 28.417 27.740 -0.004 0.000 1.869 170 C HN 0.901 9.117 8.230 -0.024 0.000 0.533 171 E N -2.491 117.727 120.200 0.030 0.000 2.274 171 E HA -0.221 4.154 4.350 0.041 0.000 0.194 171 E C 0.583 177.212 176.600 0.048 0.000 0.996 171 E CA 1.458 57.880 56.400 0.037 0.000 0.840 171 E CB -0.806 28.909 29.700 0.025 0.000 0.772 171 E HN -0.108 8.200 8.360 0.017 0.063 0.491 172 N N 3.109 121.841 118.700 0.055 0.000 3.127 172 N HA -0.071 4.713 4.740 0.074 0.000 0.317 172 N C -0.281 175.281 175.510 0.086 0.000 1.242 172 N CA -1.027 52.069 53.050 0.076 0.000 1.203 172 N CB -0.912 37.628 38.487 0.088 0.000 1.462 172 N HN 0.453 8.682 8.380 0.046 0.178 0.546 173 R N 2.246 122.789 120.500 0.072 0.000 2.170 173 R HA -0.455 3.933 4.340 0.080 0.000 0.242 173 R C 1.590 177.932 176.300 0.070 0.000 1.145 173 R CA 3.970 60.112 56.100 0.070 0.000 0.984 173 R CB -0.098 30.232 30.300 0.049 0.000 0.869 173 R HN 0.042 8.276 8.270 0.062 0.074 0.455 174 E N -0.878 119.363 120.200 0.068 0.000 2.085 174 E HA -0.346 4.007 4.350 0.005 0.000 0.194 174 E C 1.895 178.537 176.600 0.068 0.000 0.994 174 E CA 3.719 60.147 56.400 0.046 0.000 0.801 174 E CB -0.572 29.171 29.700 0.072 0.000 0.743 174 E HN 0.214 8.573 8.360 0.074 0.045 0.453 175 A N -1.585 121.306 122.820 0.118 0.000 1.943 175 A HA -0.139 4.218 4.320 0.061 0.000 0.213 175 A C 1.892 179.624 177.584 0.247 0.000 1.181 175 A CA 2.650 54.769 52.037 0.137 0.000 0.653 175 A CB -0.195 18.908 19.000 0.173 0.000 0.833 175 A HN 0.172 8.594 8.150 0.131 -0.194 0.451 176 V N 0.331 120.410 119.914 0.275 0.000 2.233 176 V HA -0.412 4.152 4.120 0.740 0.000 0.247 176 V C 2.435 178.776 176.094 0.411 0.000 1.050 176 V CA 3.668 66.210 62.300 0.402 0.000 1.010 176 V CB -0.896 30.997 31.823 0.117 0.000 0.637 176 V HN 0.209 8.450 8.190 0.181 0.058 0.444 177 T N -2.664 111.991 114.554 0.169 0.000 2.852 177 T HA -0.254 4.153 4.350 0.096 0.000 0.256 177 T C 1.795 176.535 174.700 0.066 0.000 1.038 177 T CA 4.242 66.393 62.100 0.085 0.000 1.141 177 T CB -0.120 68.758 68.868 0.017 0.000 0.869 177 T HN 0.510 8.708 8.240 0.127 0.118 0.439 178 H N 3.006 122.035 119.070 -0.067 0.000 2.319 178 H HA -0.290 4.204 4.556 -0.103 0.000 0.299 178 H C 2.151 177.404 175.328 -0.125 0.000 1.092 178 H CA 2.824 58.804 56.048 -0.113 0.000 1.302 178 H CB 0.503 30.156 29.762 -0.182 0.000 1.373 178 H HN -0.529 7.829 8.280 0.130 0.000 0.497 179 I N -4.821 115.666 120.570 -0.138 0.000 2.500 179 I HA -0.015 4.042 4.170 -0.189 0.000 0.252 179 I C 1.245 176.964 176.117 -0.662 0.000 1.142 179 I CA 2.165 63.237 61.300 -0.381 0.000 1.451 179 I CB -0.083 37.538 38.000 -0.632 0.000 1.093 179 I HN -0.241 7.829 8.210 -0.044 0.113 0.430 180 G N -0.123 108.238 108.800 -0.731 0.000 2.426 180 G HA2 -0.176 2.694 3.960 -1.817 0.000 0.214 180 G HA3 -0.176 3.175 3.960 -1.236 -0.132 0.214 180 G C 0.952 175.623 174.900 -0.381 0.000 1.156 180 G CA 1.587 45.997 45.100 -1.150 0.000 0.802 180 G HN -0.415 7.588 8.290 -0.327 0.090 0.534 181 R N 1.380 121.789 120.500 -0.152 0.000 2.127 181 R HA -0.062 4.252 4.340 -0.045 0.000 0.217 181 R C 2.344 178.616 176.300 -0.048 0.000 1.074 181 R CA 2.271 58.334 56.100 -0.061 0.000 0.991 181 R CB 0.156 30.435 30.300 -0.035 0.000 0.895 181 R HN 0.476 8.542 8.270 -0.119 0.132 0.450 182 V N -0.228 119.669 119.914 -0.028 0.000 2.488 182 V HA -0.314 3.800 4.120 -0.009 0.000 0.246 182 V C 1.382 177.465 176.094 -0.017 0.000 1.046 182 V CA 3.625 65.923 62.300 -0.004 0.000 1.053 182 V CB -0.074 31.762 31.823 0.021 0.000 0.679 182 V HN -0.380 7.785 8.190 -0.042 0.000 0.458 183 Y N 1.247 121.465 120.300 -0.136 0.000 2.163 183 Y HA -0.397 4.123 4.550 -0.050 0.000 0.288 183 Y C 1.099 176.901 175.900 -0.162 0.000 1.136 183 Y CA 4.221 62.250 58.100 -0.118 0.000 1.147 183 Y CB 0.142 38.497 38.460 -0.175 0.000 0.987 183 Y HN -0.441 7.844 8.280 0.008 0.000 0.509 184 K N -2.460 117.884 120.400 -0.094 0.000 2.103 184 K HA -0.345 3.847 4.320 -0.214 0.000 0.204 184 K C 1.796 178.299 176.600 -0.162 0.000 1.052 184 K CA 3.108 59.318 56.287 -0.130 0.000 0.945 184 K CB -0.617 31.883 32.500 0.001 0.000 0.722 184 K HN -0.406 7.826 8.250 -0.030 0.000 0.443 185 E N 0.215 120.344 120.200 -0.118 0.000 2.046 185 E HA -0.255 4.044 4.350 -0.086 0.000 0.190 185 E C 2.307 178.830 176.600 -0.128 0.000 0.982 185 E CA 2.813 59.154 56.400 -0.099 0.000 0.800 185 E CB 0.076 29.739 29.700 -0.062 0.000 0.756 185 E HN -0.024 8.167 8.360 -0.094 0.113 0.449 186 R N -1.131 119.281 120.500 -0.147 0.000 2.120 186 R HA -0.213 4.065 4.340 -0.102 0.000 0.234 186 R C 1.896 178.058 176.300 -0.231 0.000 1.123 186 R CA 2.312 58.322 56.100 -0.151 0.000 0.975 186 R CB -0.160 30.061 30.300 -0.131 0.000 0.866 186 R HN 0.174 8.228 8.270 -0.135 0.135 0.446 187 L N -3.445 117.537 121.223 -0.401 0.000 2.217 187 L HA -0.038 3.936 4.340 -0.611 0.000 0.211 187 L C 0.524 177.140 176.870 -0.423 0.000 1.107 187 L CA 1.160 55.628 54.840 -0.620 0.000 0.783 187 L CB 0.272 41.742 42.059 -0.983 0.000 0.919 187 L HN -0.407 7.457 8.230 -0.416 0.116 0.442 188 G N -3.089 105.558 108.800 -0.255 0.000 2.255 188 G HA2 -0.377 3.524 3.960 -0.098 0.000 0.239 188 G HA3 -0.377 3.524 3.960 -0.098 0.000 0.239 188 G C 0.200 175.029 174.900 -0.117 0.000 1.083 188 G CA 0.282 45.300 45.100 -0.137 0.000 0.826 188 G HN -0.554 7.448 8.290 -0.245 0.141 0.493 189 L N -0.424 120.721 121.223 -0.130 0.000 2.145 189 L HA 0.123 4.483 4.340 -0.059 -0.055 0.201 189 L C -0.587 176.272 176.870 -0.018 0.000 1.075 189 L CA 3.165 57.964 54.840 -0.069 0.000 0.773 189 L CB -2.279 39.744 42.059 -0.060 0.000 0.936 189 L HN 0.274 8.409 8.230 -0.158 0.000 0.451 190 P HA -0.100 4.408 4.420 0.021 -0.075 0.218 190 P C -1.625 175.678 177.300 0.004 0.000 1.154 190 P CA 2.647 65.748 63.100 0.002 0.000 0.872 190 P CB -1.595 30.097 31.700 -0.014 0.000 0.790 191 P HA 0.157 4.580 4.420 0.006 0.000 0.249 191 P C -1.314 175.993 177.300 0.011 0.000 1.583 191 P CA -0.225 62.877 63.100 0.003 0.000 0.988 191 P CB -0.310 31.388 31.700 -0.003 0.000 1.530 192 K N -3.269 117.140 120.400 0.015 0.000 3.080 192 K HA 0.005 4.342 4.320 0.028 0.000 0.258 192 K C -1.292 175.327 176.600 0.033 0.000 2.628 192 K CA 0.668 56.970 56.287 0.026 0.000 1.553 192 K CB 1.644 34.162 32.500 0.030 0.000 2.878 192 K HN 0.162 8.245 8.250 0.014 0.176 0.454 193 I N 2.127 122.713 120.570 0.027 0.000 2.395 193 I HA -0.096 4.104 4.170 0.052 0.000 0.289 193 I C -0.259 175.887 176.117 0.048 0.000 1.023 193 I CA 0.296 61.620 61.300 0.039 0.000 1.350 193 I CB 0.553 38.570 38.000 0.028 0.000 1.409 193 I HN -0.401 7.771 8.210 0.011 0.044 0.507 194 V N 6.332 126.284 119.914 0.064 0.000 2.368 194 V HA 0.045 4.240 4.120 0.086 -0.023 0.266 194 V C -1.335 174.821 176.094 0.104 0.000 1.045 194 V CA -0.720 61.629 62.300 0.082 0.000 0.899 194 V CB 0.300 32.168 31.823 0.074 0.000 1.006 194 V HN 0.281 8.509 8.190 0.063 0.000 0.470 195 I N 8.692 129.344 120.570 0.136 0.000 2.310 195 I HA 0.496 4.941 4.170 0.155 -0.182 0.287 195 I C -0.012 176.221 176.117 0.192 0.000 1.073 195 I CA -1.809 59.595 61.300 0.173 0.000 1.216 195 I CB 1.206 39.326 38.000 0.199 0.000 1.415 195 I HN 0.262 8.459 8.210 0.140 0.097 0.480 196 G N 8.815 117.688 108.800 0.122 0.000 2.380 196 G HA2 0.035 4.140 3.960 0.038 0.000 0.262 196 G HA3 0.035 4.001 3.960 0.010 0.000 0.262 196 G C -2.693 172.201 174.900 -0.011 0.000 1.243 196 G CA -0.799 44.324 45.100 0.038 0.000 0.865 196 G HN 0.083 8.439 8.290 0.110 0.000 0.513 197 Y N 6.724 126.756 120.300 -0.446 0.000 2.331 197 Y HA 0.435 4.916 4.550 -0.307 -0.116 0.338 197 Y C -2.498 173.110 175.900 -0.485 0.000 0.976 197 Y CA -2.189 55.561 58.100 -0.582 0.000 1.137 197 Y CB 2.468 40.175 38.460 -1.256 0.000 1.172 197 Y HN 0.418 8.346 8.280 -0.403 0.110 0.478 198 Q N 5.704 124.995 119.800 -0.849 0.000 2.331 198 Q HA 0.459 4.423 4.340 -0.626 0.000 0.267 198 Q C -1.772 173.698 176.000 -0.884 0.000 1.006 198 Q CA -2.094 53.278 55.803 -0.718 0.000 0.818 198 Q CB 3.289 31.783 28.738 -0.408 0.000 1.276 198 Q HN 0.383 8.240 8.270 -0.688 0.000 0.450 199 S N 2.414 117.694 115.700 -0.700 0.000 2.501 199 S HA 0.228 4.391 4.470 -0.513 0.000 0.301 199 S C 0.258 174.699 174.600 -0.264 0.000 1.096 199 S CA -1.749 56.158 58.200 -0.488 0.000 1.063 199 S CB 1.770 64.745 63.200 -0.375 0.000 1.042 199 S HN 0.432 8.399 8.310 -0.571 0.000 0.494 200 H N 8.276 127.190 119.070 -0.260 0.000 2.421 200 H HA -0.362 4.067 4.556 -0.213 0.000 0.298 200 H C 1.425 176.661 175.328 -0.152 0.000 1.087 200 H CA 3.808 59.736 56.048 -0.199 0.000 1.330 200 H CB 0.351 30.009 29.762 -0.173 0.000 1.388 200 H HN 0.284 8.517 8.280 -0.079 0.000 0.526 201 A N -1.658 121.110 122.820 -0.088 0.000 2.024 201 A HA -0.335 3.940 4.320 -0.076 0.000 0.220 201 A C 2.044 179.537 177.584 -0.151 0.000 1.164 201 A CA 2.709 54.688 52.037 -0.097 0.000 0.643 201 A CB -1.048 17.926 19.000 -0.044 0.000 0.806 201 A HN -0.387 7.718 8.150 -0.043 0.019 0.451 202 D N -2.869 117.421 120.400 -0.184 0.000 2.221 202 D HA -0.256 4.309 4.640 -0.125 0.000 0.204 202 D C 1.824 178.012 176.300 -0.187 0.000 0.982 202 D CA 2.646 56.544 54.000 -0.170 0.000 0.857 202 D CB -0.487 40.200 40.800 -0.188 0.000 0.934 202 D HN -0.342 7.748 8.370 -0.199 0.160 0.475 203 T N 0.481 114.870 114.554 -0.276 0.000 2.803 203 T HA -0.248 3.969 4.350 -0.222 0.000 0.269 203 T C 0.719 175.308 174.700 -0.184 0.000 1.052 203 T CA 2.589 64.525 62.100 -0.273 0.000 1.136 203 T CB 0.065 68.662 68.868 -0.451 0.000 0.864 203 T HN -0.310 7.570 8.240 -0.356 0.146 0.467 204 A N -0.728 121.996 122.820 -0.161 0.000 2.640 204 A HA 0.153 4.416 4.320 -0.094 0.000 0.282 204 A C -0.873 176.665 177.584 -0.077 0.000 1.357 204 A CA 0.560 52.536 52.037 -0.102 0.000 0.946 204 A CB 0.403 19.354 19.000 -0.082 0.000 1.065 204 A HN -0.365 7.535 8.150 -0.184 0.140 0.541 205 T N -2.284 112.221 114.554 -0.083 0.000 3.759 205 T HA 0.088 4.408 4.350 -0.050 0.000 0.245 205 T C -0.777 173.886 174.700 -0.061 0.000 0.867 205 T CA 0.529 62.592 62.100 -0.061 0.000 1.116 205 T CB 1.181 70.017 68.868 -0.053 0.000 1.028 205 T HN -0.194 7.814 8.240 -0.103 0.170 0.381 206 K N 2.147 122.503 120.400 -0.074 0.000 2.035 206 K HA -0.503 3.955 4.320 -0.077 -0.185 0.469 206 K C -1.212 175.360 176.600 -0.047 0.000 1.683 206 K CA 1.428 57.673 56.287 -0.070 0.000 0.931 206 K CB -1.118 31.335 32.500 -0.077 0.000 1.373 206 K HN -0.226 8.010 8.250 -0.087 -0.038 0.781 207 S N -1.824 113.851 115.700 -0.042 0.000 3.232 207 S HA -0.298 4.155 4.470 -0.027 0.000 0.706 207 S C -0.618 173.970 174.600 -0.020 0.000 0.765 207 S CA 0.331 58.514 58.200 -0.029 0.000 1.402 207 S CB -0.127 63.058 63.200 -0.026 0.000 1.062 207 S HN 0.377 8.658 8.310 -0.048 0.000 0.744 208 G N 2.225 111.017 108.800 -0.014 0.000 2.916 208 G HA2 -0.277 3.683 3.960 0.000 0.000 0.533 208 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.533 208 G C -1.268 173.632 174.900 0.001 0.000 1.516 208 G CA -0.673 44.425 45.100 -0.004 0.000 0.944 208 G HN -0.134 8.146 8.290 -0.016 0.000 0.555 209 S N 0.130 115.840 115.700 0.016 0.000 2.525 209 S HA 0.135 4.621 4.470 0.027 0.000 0.278 209 S C 0.399 175.018 174.600 0.031 0.000 1.234 209 S CA 0.089 58.309 58.200 0.033 0.000 1.058 209 S CB 0.572 63.809 63.200 0.061 0.000 0.983 209 S HN 0.126 8.447 8.310 0.019 0.000 0.495 210 T N 4.379 118.955 114.554 0.036 0.000 3.393 210 T HA 0.382 4.747 4.350 0.025 0.000 0.231 210 T C 0.264 174.992 174.700 0.048 0.000 0.983 210 T CA 0.431 62.550 62.100 0.031 0.000 1.272 210 T CB 0.370 69.247 68.868 0.015 0.000 1.214 210 T HN 0.400 8.665 8.240 0.041 0.000 0.368 211 T N 2.128 116.719 114.554 0.062 0.000 2.819 211 T HA 0.221 4.612 4.350 0.069 0.000 0.271 211 T C -1.175 173.619 174.700 0.156 0.000 0.986 211 T CA -1.774 60.376 62.100 0.084 0.000 0.989 211 T CB 1.551 70.459 68.868 0.067 0.000 1.396 211 T HN -0.404 7.954 8.240 0.052 -0.086 0.597 212 K N 1.742 122.253 120.400 0.185 0.000 2.034 212 K HA -0.198 4.358 4.320 0.394 0.000 0.225 212 K C -1.596 175.304 176.600 0.499 0.000 1.190 212 K CA 1.119 57.612 56.287 0.344 0.000 1.152 212 K CB -1.693 30.948 32.500 0.235 0.000 1.300 212 K HN 0.196 8.525 8.250 0.132 0.000 0.268 213 N N -1.323 117.632 118.700 0.424 0.000 3.570 213 N HA 0.009 4.854 4.740 0.175 0.000 0.193 213 N C -2.073 173.413 175.510 -0.040 0.000 1.465 213 N CA 0.062 53.195 53.050 0.138 0.000 0.791 213 N CB 0.561 39.048 38.487 0.001 0.000 1.677 213 N HN 0.193 8.790 8.380 0.413 0.031 0.678 214 R N -0.198 120.206 120.500 -0.160 0.000 2.242 214 R HA -0.124 4.213 4.340 -0.243 -0.143 0.300 214 R C -2.595 173.713 176.300 0.014 0.000 0.984 214 R CA 0.324 56.342 56.100 -0.137 0.000 0.572 214 R CB -0.904 29.358 30.300 -0.062 0.000 1.772 214 R HN -0.639 7.426 8.270 -0.343 0.000 0.375 215 F N -3.316 116.710 119.950 0.128 0.000 2.529 215 F HA 0.454 5.025 4.527 0.074 0.000 0.320 215 F C -2.087 173.786 175.800 0.122 0.000 1.118 215 F CA -2.480 55.586 58.000 0.111 0.000 0.915 215 F CB 2.336 41.405 39.000 0.114 0.000 1.161 215 F HN -0.707 7.128 8.300 -0.775 0.000 0.445 216 V N 2.400 122.482 119.914 0.280 0.000 2.531 216 V HA 0.352 4.791 4.120 0.226 -0.184 0.301 216 V C -1.239 174.970 176.094 0.193 0.000 1.034 216 V CA -0.973 61.450 62.300 0.205 0.000 0.865 216 V CB 1.883 33.770 31.823 0.106 0.000 0.995 216 V HN 0.120 8.459 8.190 0.248 0.000 0.424 217 V N 0.000 120.026 119.914 0.186 0.000 2.409 217 V HA 0.000 4.177 4.120 0.095 0.000 0.244 217 V CA 0.000 62.373 62.300 0.121 0.000 1.235 217 V CB 0.000 31.885 31.823 0.103 0.000 1.184 217 V HN 0.000 8.394 8.190 0.212 -0.076 0.556