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 2k45_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL GGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEK 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 E HA 0.000 4.380 4.350 0.051 0.000 0.291 1 E C 0.000 176.625 176.600 0.042 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 K N -1.959 118.471 120.400 0.050 0.000 5.420 2 K HA -0.379 3.978 4.320 0.063 0.000 0.407 2 K C -0.851 175.775 176.600 0.044 0.000 1.074 2 K CA 0.788 57.105 56.287 0.050 0.000 1.247 2 K CB -2.642 29.883 32.500 0.041 0.000 1.725 2 K HN 0.332 8.697 8.250 0.057 -0.081 0.408 3 L N -0.940 120.314 121.223 0.051 0.000 2.418 3 L HA -0.018 4.347 4.340 0.042 0.000 0.218 3 L C 0.416 177.303 176.870 0.027 0.000 1.125 3 L CA -0.331 54.536 54.840 0.044 0.000 0.835 3 L CB 0.054 42.149 42.059 0.059 0.000 0.953 3 L HN -0.055 8.214 8.230 0.065 0.000 0.454 4 G N -3.978 104.834 108.800 0.020 0.000 2.545 4 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.216 4 G HA3 -0.403 3.713 3.960 -0.002 -0.158 0.216 4 G C -2.239 172.653 174.900 -0.014 0.000 1.314 4 G CA -0.468 44.633 45.100 0.001 0.000 0.906 4 G HN -0.530 7.720 8.290 0.028 0.057 0.563 5 K N -0.218 120.160 120.400 -0.036 0.000 2.480 5 K HA 0.302 4.658 4.320 -0.087 -0.088 0.258 5 K C -2.350 174.201 176.600 -0.081 0.000 0.990 5 K CA -0.906 55.339 56.287 -0.070 0.000 0.857 5 K CB 4.625 37.084 32.500 -0.068 0.000 1.384 5 K HN -0.211 8.018 8.250 -0.034 0.000 0.446 6 L N -0.084 121.061 121.223 -0.129 0.000 2.504 6 L HA 0.943 5.455 4.340 -0.068 -0.214 0.265 6 L C -2.136 174.635 176.870 -0.165 0.000 0.975 6 L CA -0.945 53.827 54.840 -0.115 0.000 0.864 6 L CB 2.917 44.924 42.059 -0.088 0.000 1.212 6 L HN 0.978 8.977 8.230 -0.184 0.121 0.416 7 Q N 5.569 125.349 119.800 -0.034 0.000 2.261 7 Q HA 0.290 4.816 4.340 0.179 -0.079 0.252 7 Q C -0.975 175.203 176.000 0.296 0.000 0.915 7 Q CA -0.587 55.320 55.803 0.173 0.000 0.915 7 Q CB 1.165 29.969 28.738 0.110 0.000 1.204 7 Q HN -0.132 8.115 8.270 -0.038 0.000 0.421 8 Y N -1.082 119.395 120.300 0.295 0.000 2.609 8 Y HA 0.363 4.998 4.550 0.200 0.035 0.342 8 Y C -2.205 173.793 175.900 0.165 0.000 1.058 8 Y CA -4.017 54.204 58.100 0.201 0.000 1.055 8 Y CB 3.266 41.817 38.460 0.152 0.000 1.292 8 Y HN 0.317 8.978 8.280 0.636 0.000 0.476 9 S N 0.014 115.871 115.700 0.261 0.000 2.746 9 S HA 0.541 5.264 4.470 0.017 -0.242 0.273 9 S C -0.839 173.782 174.600 0.035 0.000 1.172 9 S CA -1.126 57.130 58.200 0.093 0.000 1.116 9 S CB 1.079 64.353 63.200 0.124 0.000 1.057 9 S HN 0.378 8.754 8.310 0.285 0.105 0.483 10 L N 4.954 126.135 121.223 -0.070 0.000 2.307 10 L HA 0.433 4.912 4.340 0.057 -0.105 0.284 10 L C -1.342 175.610 176.870 0.138 0.000 1.023 10 L CA -1.177 53.675 54.840 0.020 0.000 0.810 10 L CB 0.614 42.663 42.059 -0.016 0.000 1.231 10 L HN 0.880 8.894 8.230 -0.170 0.114 0.423 11 D N 1.502 122.008 120.400 0.176 0.000 2.533 11 D HA 0.455 5.421 4.640 0.293 -0.150 0.247 11 D C -2.084 174.371 176.300 0.258 0.000 1.056 11 D CA -2.292 51.842 54.000 0.224 0.000 1.054 11 D CB 4.548 45.417 40.800 0.116 0.000 1.400 11 D HN 0.505 8.835 8.370 0.125 0.115 0.533 12 Y N -2.929 117.417 120.300 0.076 0.000 2.350 12 Y HA 0.573 5.111 4.550 -0.019 0.000 0.338 12 Y C -2.085 173.851 175.900 0.061 0.000 0.961 12 Y CA -2.909 55.222 58.100 0.051 0.000 1.100 12 Y CB 2.100 40.628 38.460 0.112 0.000 1.179 12 Y HN -0.198 8.348 8.280 0.444 0.000 0.454 13 D N 6.423 126.767 120.400 -0.093 0.000 2.428 13 D HA 0.126 4.593 4.640 -0.288 0.000 0.221 13 D C -1.303 174.993 176.300 -0.007 0.000 1.123 13 D CA -1.512 52.402 54.000 -0.144 0.000 0.869 13 D CB 0.799 41.542 40.800 -0.094 0.000 1.032 13 D HN -0.306 8.055 8.370 -0.015 0.000 0.506 14 F N 5.894 125.765 119.950 -0.132 0.000 2.569 14 F HA 0.003 4.595 4.527 0.109 0.000 0.295 14 F C 0.119 175.927 175.800 0.013 0.000 1.115 14 F CA 1.358 59.395 58.000 0.062 0.000 1.450 14 F CB 1.713 40.861 39.000 0.247 0.000 1.107 14 F HN 0.439 8.707 8.300 -0.054 0.000 0.563 15 Q N -2.027 117.817 119.800 0.073 0.000 2.282 15 Q HA -0.087 4.254 4.340 0.002 0.000 0.205 15 Q C 0.097 176.066 176.000 -0.051 0.000 0.915 15 Q CA 0.317 56.126 55.803 0.010 0.000 0.949 15 Q CB -0.967 27.793 28.738 0.037 0.000 1.035 15 Q HN -0.019 8.368 8.270 0.061 -0.080 0.484 16 N N -1.127 117.524 118.700 -0.081 0.000 2.184 16 N HA -0.048 4.642 4.740 -0.084 0.000 0.206 16 N C -0.509 174.910 175.510 -0.152 0.000 1.151 16 N CA -0.776 52.216 53.050 -0.096 0.000 0.878 16 N CB 0.287 38.731 38.487 -0.072 0.000 1.014 16 N HN -0.670 7.804 8.380 -0.073 -0.138 0.512 17 N N -2.032 116.519 118.700 -0.247 0.000 2.696 17 N HA -0.380 4.036 4.740 -0.642 -0.062 0.256 17 N C -2.370 173.011 175.510 -0.215 0.000 1.031 17 N CA 1.503 54.315 53.050 -0.395 0.000 0.730 17 N CB -1.667 36.565 38.487 -0.425 0.000 0.894 17 N HN 0.162 8.272 8.380 -0.226 0.134 0.544 18 Q N -7.678 112.043 119.800 -0.132 0.000 2.389 18 Q HA 0.354 4.660 4.340 -0.057 0.000 0.277 18 Q C -1.931 174.035 176.000 -0.056 0.000 1.082 18 Q CA -1.801 53.957 55.803 -0.076 0.000 0.810 18 Q CB 3.704 32.392 28.738 -0.083 0.000 1.374 18 Q HN -0.481 7.828 8.270 -0.115 -0.108 0.422 19 L N 0.339 121.518 121.223 -0.074 0.000 2.421 19 L HA 0.161 4.384 4.340 -0.195 0.000 0.263 19 L C -1.074 175.659 176.870 -0.229 0.000 1.122 19 L CA -0.577 54.093 54.840 -0.284 0.000 0.804 19 L CB 2.004 43.526 42.059 -0.894 0.000 1.150 19 L HN 0.859 9.027 8.230 0.053 0.094 0.457 20 L N -0.936 120.166 121.223 -0.203 0.000 2.385 20 L HA 0.388 4.633 4.340 -0.158 0.000 0.273 20 L C -1.297 175.533 176.870 -0.067 0.000 0.990 20 L CA -0.926 53.843 54.840 -0.118 0.000 0.821 20 L CB 3.559 45.596 42.059 -0.036 0.000 1.279 20 L HN 0.889 8.926 8.230 -0.185 0.082 0.412 21 V N 2.592 122.479 119.914 -0.045 0.000 2.315 21 V HA 0.268 4.430 4.120 0.071 0.000 0.265 21 V C -1.276 174.932 176.094 0.190 0.000 1.019 21 V CA -1.221 61.134 62.300 0.092 0.000 0.824 21 V CB 0.452 32.402 31.823 0.212 0.000 1.072 21 V HN 0.128 8.268 8.190 -0.083 0.000 0.448 22 G N 6.530 115.421 108.800 0.151 0.000 2.663 22 G HA2 0.403 4.559 3.960 0.218 0.000 0.320 22 G HA3 0.403 4.451 3.960 0.148 0.000 0.320 22 G C -0.872 174.173 174.900 0.242 0.000 0.937 22 G CA -0.752 44.461 45.100 0.189 0.000 1.332 22 G HN -0.232 8.121 8.290 0.106 0.000 0.461 23 I N 5.895 126.653 120.570 0.315 0.000 2.926 23 I HA -0.206 4.259 4.170 0.491 0.000 0.198 23 I C 0.340 176.618 176.117 0.269 0.000 1.339 23 I CA 0.979 62.499 61.300 0.367 0.000 0.659 23 I CB 0.605 38.816 38.000 0.352 0.000 1.805 23 I HN 0.079 8.485 8.210 0.327 0.000 0.995 24 I N -2.282 118.419 120.570 0.219 0.000 3.809 24 I HA 0.114 4.364 4.170 0.134 0.000 0.245 24 I C -1.218 174.962 176.117 0.106 0.000 1.119 24 I CA 0.911 62.294 61.300 0.138 0.000 1.597 24 I CB 1.433 39.489 38.000 0.094 0.000 1.605 24 I HN 0.145 8.482 8.210 0.212 0.000 0.441 25 Q N -4.289 115.549 119.800 0.063 0.000 2.435 25 Q HA 0.505 4.926 4.340 0.051 -0.051 0.282 25 Q C -2.237 173.768 176.000 0.008 0.000 1.020 25 Q CA -1.370 54.448 55.803 0.025 0.000 0.820 25 Q CB 3.185 31.907 28.738 -0.026 0.000 1.436 25 Q HN -0.642 7.661 8.270 0.055 0.000 0.395 26 A N -0.049 122.778 122.820 0.012 0.000 2.325 26 A HA 0.895 5.408 4.320 -0.016 -0.203 0.333 26 A C -1.979 175.599 177.584 -0.010 0.000 1.155 26 A CA -2.318 49.722 52.037 0.005 0.000 0.814 26 A CB 2.811 21.836 19.000 0.041 0.000 1.206 26 A HN -0.018 8.144 8.150 0.019 0.000 0.482 27 A N 1.204 124.013 122.820 -0.018 0.000 2.343 27 A HA 0.350 4.656 4.320 -0.023 0.000 0.308 27 A C -1.337 176.241 177.584 -0.010 0.000 1.092 27 A CA -0.953 51.070 52.037 -0.024 0.000 0.751 27 A CB 2.844 21.816 19.000 -0.047 0.000 1.203 27 A HN 0.174 8.312 8.150 -0.020 0.000 0.452 28 E N -0.026 120.172 120.200 -0.004 0.000 2.271 28 E HA -0.481 3.871 4.350 0.004 0.000 0.223 28 E C -1.019 175.588 176.600 0.012 0.000 1.223 28 E CA 0.803 57.204 56.400 0.002 0.000 0.704 28 E CB -2.192 27.505 29.700 -0.006 0.000 1.194 28 E HN 0.460 8.866 8.360 -0.004 -0.048 0.375 29 L N -2.209 119.027 121.223 0.022 0.000 2.399 29 L HA 0.274 4.730 4.340 0.028 -0.100 0.265 29 L C -1.539 175.348 176.870 0.028 0.000 1.089 29 L CA -2.065 52.793 54.840 0.031 0.000 0.802 29 L CB 0.149 42.234 42.059 0.045 0.000 1.180 29 L HN -0.888 7.357 8.230 0.025 0.000 0.454 30 P HA -0.115 4.315 4.420 0.017 0.000 0.265 30 P C -1.780 175.531 177.300 0.018 0.000 1.187 30 P CA -0.133 62.980 63.100 0.021 0.000 0.766 30 P CB 0.760 32.474 31.700 0.023 0.000 0.820 31 A N 2.582 125.409 122.820 0.012 0.000 2.320 31 A HA -0.036 4.292 4.320 0.012 0.000 0.287 31 A C -0.127 177.457 177.584 0.001 0.000 1.181 31 A CA -0.436 51.605 52.037 0.008 0.000 0.831 31 A CB 1.605 20.609 19.000 0.006 0.000 1.102 31 A HN 0.019 8.175 8.150 0.011 0.000 0.513 32 L N 4.813 126.031 121.223 -0.007 0.000 3.154 32 L HA 0.262 4.595 4.340 -0.011 0.000 0.266 32 L C -1.153 175.704 176.870 -0.021 0.000 1.300 32 L CA -0.605 54.225 54.840 -0.017 0.000 1.028 32 L CB -1.040 40.998 42.059 -0.035 0.000 1.412 32 L HN -0.018 8.349 8.230 -0.005 -0.140 0.564 33 D N -2.547 117.843 120.400 -0.016 0.000 2.596 33 D HA 0.196 4.817 4.640 -0.030 0.000 0.234 33 D C -0.566 175.717 176.300 -0.029 0.000 1.181 33 D CA -1.398 52.587 54.000 -0.026 0.000 0.856 33 D CB 3.253 44.039 40.800 -0.023 0.000 1.498 33 D HN -0.532 7.765 8.370 -0.011 0.067 0.446 34 M N 4.896 124.466 119.600 -0.049 0.000 3.596 34 M HA 0.093 4.550 4.480 -0.039 0.000 0.219 34 M C -0.503 175.771 176.300 -0.043 0.000 1.471 34 M CA -2.107 53.161 55.300 -0.053 0.000 1.644 34 M CB -1.648 30.898 32.600 -0.089 0.000 1.083 34 M HN 0.381 8.632 8.290 -0.065 0.000 0.579 35 G N 0.231 109.014 108.800 -0.027 0.000 4.657 35 G HA2 0.004 3.951 3.960 -0.022 0.000 0.213 35 G HA3 0.004 3.953 3.960 -0.018 0.000 0.213 35 G C -0.291 174.603 174.900 -0.011 0.000 0.912 35 G CA 0.053 45.141 45.100 -0.020 0.000 0.815 35 G HN 0.200 8.398 8.290 -0.023 0.078 0.384 36 G N 2.032 110.826 108.800 -0.010 0.000 2.305 36 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.287 36 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.287 36 G C -0.799 174.102 174.900 0.001 0.000 1.036 36 G CA 0.765 45.862 45.100 -0.004 0.000 0.887 36 G HN -0.192 8.090 8.290 -0.014 0.000 0.505 37 T N -5.452 109.103 114.554 0.002 0.000 2.838 37 T HA 0.352 4.709 4.350 0.013 0.000 0.292 37 T C -2.652 172.056 174.700 0.012 0.000 1.113 37 T CA -2.327 59.780 62.100 0.011 0.000 1.008 37 T CB 3.402 72.278 68.868 0.015 0.000 1.259 37 T HN -0.841 7.387 8.240 -0.003 0.010 0.520 38 S N -0.770 114.945 115.700 0.026 0.000 2.634 38 S HA 0.167 4.682 4.470 0.010 -0.039 0.296 38 S C -1.737 172.895 174.600 0.053 0.000 1.104 38 S CA -1.859 56.358 58.200 0.028 0.000 0.920 38 S CB 2.813 66.032 63.200 0.033 0.000 1.111 38 S HN 0.029 8.360 8.310 0.034 0.000 0.493 39 D N 3.873 124.305 120.400 0.053 0.000 2.483 39 D HA 0.761 5.700 4.640 0.111 -0.233 0.281 39 D C -1.737 174.634 176.300 0.120 0.000 1.174 39 D CA -2.928 51.127 54.000 0.091 0.000 0.938 39 D CB 0.319 41.170 40.800 0.085 0.000 1.002 39 D HN -0.426 8.321 8.370 0.024 -0.363 0.501 40 P HA -0.246 4.277 4.420 0.172 0.000 0.266 40 P C -1.844 175.583 177.300 0.211 0.000 1.180 40 P CA 0.483 63.703 63.100 0.199 0.000 0.765 40 P CB 0.402 32.280 31.700 0.297 0.000 0.806 41 Y N 1.485 121.832 120.300 0.078 0.000 2.390 41 Y HA 0.160 4.698 4.550 -0.020 0.000 0.324 41 Y C -3.051 172.924 175.900 0.125 0.000 1.151 41 Y CA -0.672 57.467 58.100 0.065 0.000 1.053 41 Y CB 3.256 41.787 38.460 0.118 0.000 1.277 41 Y HN -0.334 8.126 8.280 0.301 0.000 0.432 42 V N 8.709 128.531 119.914 -0.154 0.000 2.370 42 V HA 0.367 4.758 4.120 0.156 -0.177 0.279 42 V C -0.598 175.397 176.094 -0.166 0.000 1.029 42 V CA -1.557 60.724 62.300 -0.033 0.000 0.870 42 V CB 0.931 32.749 31.823 -0.009 0.000 0.984 42 V HN -0.554 7.405 8.190 -0.385 0.000 0.451 43 K N 7.480 127.961 120.400 0.135 0.000 2.297 43 K HA 0.198 4.619 4.320 0.168 0.000 0.286 43 K C -0.869 175.734 176.600 0.006 0.000 1.053 43 K CA -0.333 56.075 56.287 0.202 0.000 0.940 43 K CB 0.672 33.406 32.500 0.391 0.000 1.019 43 K HN 1.033 9.327 8.250 0.259 0.111 0.475 44 V N -0.317 119.594 119.914 -0.005 0.000 2.488 44 V HA 0.715 4.603 4.120 -0.620 -0.139 0.293 44 V C -1.798 174.254 176.094 -0.070 0.000 1.027 44 V CA -1.649 60.362 62.300 -0.482 0.000 0.862 44 V CB 1.261 32.396 31.823 -1.146 0.000 1.008 44 V HN -0.373 7.924 8.190 0.178 0.000 0.428 45 F N 1.959 121.852 119.950 -0.096 0.000 2.817 45 F HA 0.677 5.451 4.527 0.272 -0.084 0.317 45 F C -3.216 172.671 175.800 0.144 0.000 1.168 45 F CA -1.423 56.650 58.000 0.122 0.000 0.911 45 F CB 2.460 41.500 39.000 0.066 0.000 1.337 45 F HN 0.011 7.931 8.300 -0.633 0.000 0.464 46 L N -3.929 117.485 121.223 0.320 0.000 2.257 46 L HA 0.575 5.050 4.340 0.099 -0.076 0.257 46 L C -0.162 176.858 176.870 0.251 0.000 1.033 46 L CA -1.985 52.966 54.840 0.185 0.000 0.835 46 L CB 2.915 45.019 42.059 0.075 0.000 1.398 46 L HN 0.458 8.903 8.230 0.359 0.000 0.429 47 L N -0.529 120.786 121.223 0.155 0.000 2.506 47 L HA 0.059 4.488 4.340 0.148 0.000 0.199 47 L C -0.750 176.156 176.870 0.059 0.000 1.178 47 L CA -0.657 54.253 54.840 0.116 0.000 0.868 47 L CB -1.729 40.379 42.059 0.082 0.000 1.451 47 L HN -0.184 8.222 8.230 0.116 -0.107 0.526 48 P HA -0.345 4.073 4.420 -0.004 0.000 0.225 48 P C -0.056 177.236 177.300 -0.012 0.000 1.138 48 P CA 2.235 65.337 63.100 0.004 0.000 0.784 48 P CB -0.395 31.308 31.700 0.006 0.000 0.753 49 D N -4.671 115.726 120.400 -0.005 0.000 2.311 49 D HA -0.249 4.375 4.640 -0.027 0.000 0.212 49 D C -0.477 175.748 176.300 -0.126 0.000 0.972 49 D CA 1.533 55.514 54.000 -0.032 0.000 0.887 49 D CB 0.108 40.916 40.800 0.013 0.000 0.915 49 D HN 0.243 8.510 8.370 0.020 0.115 0.497 50 K N -5.875 114.465 120.400 -0.099 0.000 1.760 50 K HA -0.177 4.080 4.320 -0.105 0.000 1.013 50 K C -2.623 173.968 176.600 -0.016 0.000 0.715 50 K CA 0.209 56.414 56.287 -0.136 0.000 0.915 50 K CB -1.770 30.510 32.500 -0.366 0.000 3.339 50 K HN -0.185 7.867 8.250 -0.045 0.171 0.160 51 K N 1.308 121.723 120.400 0.025 0.000 2.480 51 K HA 0.187 4.826 4.320 0.188 -0.206 0.241 51 K C -0.113 176.520 176.600 0.055 0.000 1.261 51 K CA -1.360 54.974 56.287 0.078 0.000 1.193 51 K CB -1.564 30.952 32.500 0.027 0.000 1.598 51 K HN 0.238 8.483 8.250 -0.008 0.000 0.278 52 K N 2.706 123.183 120.400 0.128 0.000 2.478 52 K HA 0.148 4.512 4.320 0.073 0.000 0.236 52 K C -1.076 175.670 176.600 0.245 0.000 1.021 52 K CA -1.379 54.989 56.287 0.134 0.000 1.010 52 K CB 0.743 33.311 32.500 0.114 0.000 1.331 52 K HN -0.272 8.032 8.250 0.187 0.058 0.470 53 K N 3.672 124.145 120.400 0.122 0.000 2.336 53 K HA -0.057 4.602 4.320 0.329 -0.141 0.290 53 K C -0.869 175.851 176.600 0.200 0.000 1.067 53 K CA 0.449 56.817 56.287 0.135 0.000 0.962 53 K CB -0.537 31.878 32.500 -0.142 0.000 1.008 53 K HN 0.290 8.548 8.250 0.014 0.000 0.467 54 F N 6.688 126.710 119.950 0.119 0.000 2.410 54 F HA 0.153 4.701 4.527 0.036 0.000 0.324 54 F C -2.100 173.658 175.800 -0.070 0.000 1.093 54 F CA -1.636 56.398 58.000 0.058 0.000 1.028 54 F CB 3.475 42.570 39.000 0.157 0.000 1.309 54 F HN 0.148 8.711 8.300 0.437 0.000 0.499 55 E N -0.535 119.217 120.200 -0.746 0.000 2.321 55 E HA 0.544 4.576 4.350 -0.859 -0.197 0.281 55 E C -1.621 174.542 176.600 -0.728 0.000 0.910 55 E CA -2.074 53.848 56.400 -0.796 0.000 0.770 55 E CB 3.465 32.781 29.700 -0.640 0.000 1.225 55 E HN 0.065 7.282 8.360 -1.905 0.000 0.417 56 T N 3.971 118.129 114.554 -0.659 0.000 2.898 56 T HA -0.017 4.412 4.350 -0.319 -0.270 0.301 56 T C 0.095 174.489 174.700 -0.509 0.000 1.049 56 T CA 0.839 62.670 62.100 -0.448 0.000 1.095 56 T CB 0.848 69.542 68.868 -0.291 0.000 0.976 56 T HN -0.150 7.575 8.240 -0.859 0.000 0.539 57 K N 4.809 124.868 120.400 -0.568 0.000 2.382 57 K HA -0.210 3.891 4.320 -0.365 0.000 0.275 57 K C -0.194 176.023 176.600 -0.638 0.000 1.009 57 K CA 0.175 56.152 56.287 -0.516 0.000 0.970 57 K CB 0.668 32.863 32.500 -0.509 0.000 0.934 57 K HN -0.251 7.818 8.250 -0.674 -0.223 0.479 58 V N -0.511 119.193 119.914 -0.351 0.000 2.508 58 V HA 0.277 4.509 4.120 -0.260 -0.268 0.281 58 V C -0.239 175.698 176.094 -0.262 0.000 1.041 58 V CA -0.853 61.303 62.300 -0.241 0.000 1.016 58 V CB 0.753 32.587 31.823 0.018 0.000 0.984 58 V HN -0.212 7.843 8.190 -0.224 0.000 0.478 59 H N 8.705 127.814 119.070 0.065 0.000 2.724 59 H HA 0.201 4.797 4.556 0.066 0.000 0.278 59 H C -0.598 174.767 175.328 0.062 0.000 1.159 59 H CA -1.686 54.402 56.048 0.066 0.000 1.254 59 H CB 0.359 30.164 29.762 0.072 0.000 1.412 59 H HN -0.183 8.026 8.280 -0.118 0.000 0.488 60 R N 5.733 126.319 120.500 0.142 0.000 2.401 60 R HA -0.214 4.474 4.340 0.086 -0.296 0.299 60 R C -0.290 176.058 176.300 0.081 0.000 1.064 60 R CA 0.049 56.205 56.100 0.093 0.000 1.000 60 R CB -0.033 30.308 30.300 0.068 0.000 0.973 60 R HN 0.465 8.819 8.270 0.141 0.000 0.438 61 K N 1.082 121.519 120.400 0.061 0.000 3.125 61 K HA -0.547 3.792 4.320 0.031 0.000 0.268 61 K C -0.732 175.897 176.600 0.048 0.000 1.078 61 K CA 0.834 57.146 56.287 0.041 0.000 0.775 61 K CB -2.673 29.843 32.500 0.026 0.000 1.253 61 K HN 0.547 9.163 8.250 0.060 -0.329 0.486 62 T N -3.759 110.836 114.554 0.068 0.000 3.767 62 T HA 0.129 4.502 4.350 0.039 0.000 0.360 62 T C -2.064 172.681 174.700 0.076 0.000 1.181 62 T CA -1.094 61.041 62.100 0.059 0.000 1.110 62 T CB 1.256 70.155 68.868 0.052 0.000 1.201 62 T HN -0.029 8.244 8.240 0.086 0.019 0.474 63 L N 6.233 127.488 121.223 0.053 0.000 2.607 63 L HA 0.170 4.566 4.340 0.095 0.000 0.228 63 L C -1.646 175.246 176.870 0.036 0.000 1.123 63 L CA -0.551 54.326 54.840 0.061 0.000 0.890 63 L CB 0.048 42.138 42.059 0.050 0.000 1.103 63 L HN 0.454 8.706 8.230 0.037 0.000 0.468 64 N N -0.599 118.108 118.700 0.013 0.000 3.012 64 N HA 0.487 5.421 4.740 -0.011 -0.200 0.270 64 N C -2.516 172.969 175.510 -0.043 0.000 1.469 64 N CA -2.651 50.392 53.050 -0.013 0.000 0.928 64 N CB 1.015 39.493 38.487 -0.016 0.000 1.219 64 N HN -0.815 7.515 8.380 0.016 0.059 0.492 65 P HA 0.266 4.591 4.420 -0.159 0.000 0.295 65 P C -2.411 174.774 177.300 -0.192 0.000 1.319 65 P CA -1.394 61.578 63.100 -0.214 0.000 0.940 65 P CB 2.496 33.896 31.700 -0.500 0.000 1.192 66 V N -1.692 118.129 119.914 -0.155 0.000 2.349 66 V HA 0.269 4.475 4.120 -0.031 -0.105 0.284 66 V C -1.797 174.299 176.094 0.002 0.000 1.014 66 V CA -1.776 60.487 62.300 -0.060 0.000 0.826 66 V CB 0.714 32.508 31.823 -0.049 0.000 1.009 66 V HN -0.224 7.875 8.190 -0.152 0.000 0.431 67 F N 9.718 129.634 119.950 -0.057 0.000 2.383 67 F HA 0.135 4.689 4.527 0.046 0.000 0.287 67 F C 0.266 176.113 175.800 0.078 0.000 1.069 67 F CA 0.328 58.361 58.000 0.054 0.000 1.402 67 F CB 1.586 40.701 39.000 0.192 0.000 1.116 67 F HN 0.180 8.586 8.300 0.176 0.000 0.549 68 N N 0.251 119.043 118.700 0.154 0.000 2.573 68 N HA -0.449 4.627 4.740 0.188 -0.224 0.275 68 N C -2.126 173.575 175.510 0.318 0.000 1.208 68 N CA 0.597 53.731 53.050 0.141 0.000 0.688 68 N CB -0.593 37.894 38.487 -0.001 0.000 0.882 68 N HN -0.057 8.316 8.380 0.195 0.124 0.548 69 E N 2.167 122.649 120.200 0.470 0.000 2.145 69 E HA 0.144 5.017 4.350 0.872 0.000 0.270 69 E C -1.236 175.592 176.600 0.382 0.000 0.906 69 E CA -1.799 54.956 56.400 0.592 0.000 0.761 69 E CB 1.845 31.817 29.700 0.452 0.000 1.116 69 E HN -0.140 8.440 8.360 0.366 0.000 0.408 70 Q N 7.532 127.534 119.800 0.336 0.000 2.307 70 Q HA 0.003 4.624 4.340 0.191 -0.166 0.259 70 Q C -0.687 175.389 176.000 0.127 0.000 0.998 70 Q CA -0.566 55.350 55.803 0.190 0.000 0.923 70 Q CB 0.209 29.005 28.738 0.095 0.000 1.196 70 Q HN 0.547 9.061 8.270 0.406 0.000 0.416 71 F N 9.695 129.645 119.950 -0.001 0.000 2.375 71 F HA 0.159 4.608 4.527 -0.131 0.000 0.362 71 F C -1.441 174.280 175.800 -0.132 0.000 1.129 71 F CA -3.064 54.907 58.000 -0.050 0.000 1.154 71 F CB 0.700 39.776 39.000 0.126 0.000 1.205 71 F HN 1.153 9.503 8.300 0.318 0.140 0.513 72 T N 11.875 126.222 114.554 -0.345 0.000 2.751 72 T HA -0.128 4.028 4.350 -0.325 0.000 0.290 72 T C -1.634 172.848 174.700 -0.362 0.000 0.919 72 T CA 1.602 63.470 62.100 -0.386 0.000 1.136 72 T CB -0.523 68.069 68.868 -0.461 0.000 0.875 72 T HN 0.301 8.171 8.240 -0.617 0.000 0.532 73 F N 9.694 129.290 119.950 -0.591 0.000 2.363 73 F HA 0.230 4.469 4.527 -0.480 0.000 0.366 73 F C -2.344 173.260 175.800 -0.326 0.000 1.083 73 F CA -2.439 55.225 58.000 -0.559 0.000 1.176 73 F CB 1.889 40.423 39.000 -0.777 0.000 1.432 73 F HN 0.208 8.351 8.300 -0.262 0.000 0.482 74 K N 7.767 128.027 120.400 -0.232 0.000 2.737 74 K HA 0.040 4.300 4.320 -0.099 0.000 0.251 74 K C -1.995 174.499 176.600 -0.177 0.000 1.280 74 K CA -0.711 55.484 56.287 -0.154 0.000 1.219 74 K CB -1.537 30.884 32.500 -0.131 0.000 1.587 74 K HN 0.561 8.643 8.250 -0.280 0.000 0.279 75 V N 1.750 121.618 119.914 -0.076 0.000 2.668 75 V HA 0.193 4.263 4.120 -0.082 0.000 0.304 75 V C -2.829 173.324 176.094 0.097 0.000 1.071 75 V CA -3.260 59.027 62.300 -0.022 0.000 0.894 75 V CB 3.219 34.968 31.823 -0.125 0.000 1.008 75 V HN -0.087 8.095 8.190 0.114 0.077 0.425 76 P HA 0.064 4.428 4.420 -0.093 0.000 0.271 76 P C -0.921 176.462 177.300 0.138 0.000 1.233 76 P CA -0.614 62.472 63.100 -0.023 0.000 0.789 76 P CB 1.062 32.685 31.700 -0.129 0.000 0.951 77 Y N 2.558 122.984 120.300 0.211 0.000 2.181 77 Y HA -0.479 4.123 4.550 0.087 0.000 0.288 77 Y C 1.275 177.257 175.900 0.137 0.000 1.146 77 Y CA 4.827 63.030 58.100 0.173 0.000 1.164 77 Y CB 0.305 38.877 38.460 0.186 0.000 0.982 77 Y HN 0.652 9.321 8.280 0.649 0.000 0.515 78 S N -2.559 113.292 115.700 0.252 0.000 2.400 78 S HA -0.360 4.160 4.470 0.083 0.000 0.232 78 S C 1.399 176.003 174.600 0.007 0.000 1.025 78 S CA 2.857 61.126 58.200 0.114 0.000 0.993 78 S CB -0.582 62.722 63.200 0.172 0.000 0.808 78 S HN 0.173 8.750 8.310 0.446 0.000 0.478 79 E N -0.358 119.853 120.200 0.018 0.000 2.385 79 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 79 E C 1.819 178.425 176.600 0.009 0.000 1.013 79 E CA 1.058 57.461 56.400 0.006 0.000 0.866 79 E CB -0.014 29.689 29.700 0.006 0.000 0.832 79 E HN -0.879 7.350 8.360 0.057 0.166 0.500 80 L N 0.891 122.101 121.223 -0.022 0.000 2.079 80 L HA -0.304 4.140 4.340 0.172 0.000 0.210 80 L C 1.301 178.145 176.870 -0.043 0.000 1.081 80 L CA 3.027 57.862 54.840 -0.008 0.000 0.752 80 L CB -0.386 41.559 42.059 -0.191 0.000 0.896 80 L HN -0.100 7.910 8.230 -0.059 0.184 0.433 81 G N -2.072 106.655 108.800 -0.122 0.000 2.556 81 G HA2 -0.489 3.402 3.960 -0.115 0.000 0.220 81 G HA3 -0.489 3.422 3.960 -0.083 0.000 0.220 81 G C 0.527 175.414 174.900 -0.022 0.000 1.156 81 G CA 2.377 47.425 45.100 -0.087 0.000 0.766 81 G HN -0.355 7.811 8.290 -0.168 0.023 0.583 82 G N -0.534 108.264 108.800 -0.003 0.000 2.484 82 G HA2 -0.135 3.830 3.960 0.010 0.000 0.218 82 G HA3 -0.135 3.831 3.960 0.010 0.000 0.218 82 G C 0.182 175.104 174.900 0.036 0.000 1.130 82 G CA 0.008 45.116 45.100 0.013 0.000 0.784 82 G HN -0.501 7.783 8.290 -0.009 0.000 0.543 83 K N 1.196 121.635 120.400 0.064 0.000 2.144 83 K HA 0.139 4.839 4.320 0.069 -0.338 0.270 83 K C -1.401 175.282 176.600 0.139 0.000 1.005 83 K CA -1.597 54.755 56.287 0.108 0.000 0.932 83 K CB 1.137 33.748 32.500 0.184 0.000 1.021 83 K HN 0.066 8.146 8.250 0.059 0.206 0.462 84 T N 3.688 118.322 114.554 0.133 0.000 2.791 84 T HA 0.069 4.501 4.350 0.136 0.000 0.288 84 T C -1.030 173.780 174.700 0.184 0.000 0.999 84 T CA 0.167 62.347 62.100 0.133 0.000 0.952 84 T CB 0.726 69.639 68.868 0.074 0.000 0.938 84 T HN 0.038 8.659 8.240 0.107 -0.316 0.444 85 L N 9.189 130.557 121.223 0.243 0.000 2.295 85 L HA 0.146 4.712 4.340 0.377 0.000 0.288 85 L C -1.377 175.588 176.870 0.159 0.000 1.079 85 L CA -0.193 54.836 54.840 0.315 0.000 0.830 85 L CB -0.065 42.258 42.059 0.440 0.000 1.200 85 L HN 0.617 8.978 8.230 0.219 0.000 0.438 86 V N -0.469 119.456 119.914 0.018 0.000 2.435 86 V HA 0.792 5.050 4.120 -0.028 -0.154 0.290 86 V C -1.629 174.316 176.094 -0.248 0.000 1.030 86 V CA -2.800 59.422 62.300 -0.130 0.000 0.881 86 V CB 2.173 33.839 31.823 -0.262 0.000 0.983 86 V HN -0.323 7.872 8.190 0.009 0.000 0.445 87 M N 6.507 126.038 119.600 -0.115 0.000 2.395 87 M HA 0.916 5.379 4.480 -0.292 -0.159 0.307 87 M C -2.692 173.590 176.300 -0.030 0.000 1.091 87 M CA -1.418 53.806 55.300 -0.127 0.000 0.919 87 M CB 4.730 37.331 32.600 0.002 0.000 1.662 87 M HN 0.353 8.639 8.290 -0.007 0.000 0.440 88 A N 5.786 128.601 122.820 -0.008 0.000 2.411 88 A HA 0.675 5.163 4.320 0.097 -0.110 0.285 88 A C -2.344 175.347 177.584 0.179 0.000 1.129 88 A CA -1.274 50.820 52.037 0.094 0.000 0.736 88 A CB 2.717 21.784 19.000 0.111 0.000 1.186 88 A HN 1.102 9.137 8.150 -0.040 0.092 0.445 89 V N 7.254 127.275 119.914 0.178 0.000 2.439 89 V HA 0.016 4.405 4.120 0.229 -0.132 0.271 89 V C -1.181 175.087 176.094 0.289 0.000 1.040 89 V CA 0.448 62.875 62.300 0.213 0.000 1.002 89 V CB 0.315 32.227 31.823 0.149 0.000 1.000 89 V HN 0.263 8.445 8.190 0.149 0.098 0.477 90 Y N 9.981 130.413 120.300 0.221 0.000 2.391 90 Y HA 0.218 4.854 4.550 0.143 0.000 0.341 90 Y C -2.658 173.348 175.900 0.177 0.000 0.965 90 Y CA -1.915 56.294 58.100 0.183 0.000 1.067 90 Y CB 4.050 42.604 38.460 0.158 0.000 1.199 90 Y HN 1.108 9.559 8.280 0.470 0.111 0.450 91 D N 6.980 127.077 120.400 -0.506 0.000 2.313 91 D HA 0.059 4.609 4.640 -0.150 0.000 0.239 91 D C -1.434 174.455 176.300 -0.684 0.000 1.142 91 D CA -0.821 52.944 54.000 -0.392 0.000 0.847 91 D CB 1.484 42.174 40.800 -0.184 0.000 1.082 91 D HN -0.187 7.912 8.370 -0.452 0.000 0.480 92 F N 8.250 127.898 119.950 -0.503 0.000 2.377 92 F HA 0.125 4.378 4.527 -0.457 0.000 0.360 92 F C -1.569 174.146 175.800 -0.142 0.000 1.147 92 F CA -1.563 56.237 58.000 -0.333 0.000 1.170 92 F CB 0.531 39.439 39.000 -0.153 0.000 1.339 92 F HN -0.379 7.913 8.300 -0.013 0.000 0.552 93 D N 3.621 123.815 120.400 -0.344 0.000 2.349 93 D HA 0.011 4.555 4.640 -0.160 0.000 0.214 93 D C 0.320 176.458 176.300 -0.269 0.000 1.063 93 D CA -0.354 53.512 54.000 -0.222 0.000 0.847 93 D CB 0.629 41.365 40.800 -0.106 0.000 0.933 93 D HN -0.289 7.895 8.370 -0.311 0.000 0.513 94 R N -4.754 115.380 120.500 -0.610 0.000 4.024 94 R HA -0.405 3.421 4.340 -0.856 0.000 0.391 94 R C -0.861 175.378 176.300 -0.102 0.000 1.157 94 R CA 2.113 57.895 56.100 -0.529 0.000 1.215 94 R CB -1.519 28.568 30.300 -0.355 0.000 1.738 94 R HN 0.221 7.886 8.270 -0.927 0.048 0.566 95 F N -2.611 117.212 119.950 -0.213 0.000 1.806 95 F HA 0.125 4.588 4.527 -0.107 0.000 0.245 95 F C -0.950 174.793 175.800 -0.095 0.000 1.158 95 F CA 0.393 58.319 58.000 -0.124 0.000 1.289 95 F CB 1.816 40.755 39.000 -0.102 0.000 1.718 95 F HN -0.562 7.846 8.300 -0.041 -0.133 0.480 96 S N 1.230 116.984 115.700 0.091 0.000 2.598 96 S HA 0.030 4.448 4.470 -0.087 0.000 0.267 96 S C -1.180 173.365 174.600 -0.093 0.000 1.189 96 S CA -0.485 57.710 58.200 -0.007 0.000 1.010 96 S CB 0.582 63.828 63.200 0.076 0.000 1.084 96 S HN -0.444 8.058 8.310 0.184 -0.081 0.541 97 K N -1.166 119.167 120.400 -0.112 0.000 2.383 97 K HA -0.075 4.072 4.320 -0.288 0.000 0.286 97 K C -0.706 175.796 176.600 -0.164 0.000 1.051 97 K CA 0.204 56.370 56.287 -0.202 0.000 0.974 97 K CB -0.174 32.220 32.500 -0.178 0.000 0.968 97 K HN -0.005 8.196 8.250 -0.082 0.000 0.475 98 H N 2.712 121.772 119.070 -0.016 0.000 2.955 98 H HA 0.301 5.205 4.556 -0.118 -0.419 0.290 98 H C 0.133 175.468 175.328 0.012 0.000 1.047 98 H CA -1.188 54.837 56.048 -0.038 0.000 1.484 98 H CB 0.063 29.850 29.762 0.042 0.000 1.501 98 H HN 0.265 8.149 8.280 -0.661 0.000 0.521 99 D N 4.408 124.838 120.400 0.050 0.000 2.277 99 D HA 0.026 4.717 4.640 0.086 0.000 0.249 99 D C -0.799 175.567 176.300 0.110 0.000 1.134 99 D CA 0.049 54.089 54.000 0.067 0.000 0.863 99 D CB 1.776 42.590 40.800 0.023 0.000 1.143 99 D HN 0.025 8.496 8.370 -0.009 -0.106 0.458 100 I N 3.494 124.188 120.570 0.207 0.000 2.598 100 I HA -0.255 4.115 4.170 0.333 0.000 0.284 100 I C -0.676 175.528 176.117 0.146 0.000 1.140 100 I CA 0.726 62.173 61.300 0.245 0.000 1.420 100 I CB 0.600 38.751 38.000 0.253 0.000 1.387 100 I HN 0.297 8.632 8.210 0.207 0.000 0.553 101 I N 7.585 128.239 120.570 0.139 0.000 2.296 101 I HA -0.077 4.138 4.170 0.074 0.000 0.242 101 I C 0.392 176.569 176.117 0.101 0.000 1.087 101 I CA 0.118 61.477 61.300 0.098 0.000 1.393 101 I CB 0.491 38.545 38.000 0.090 0.000 1.093 101 I HN 0.610 8.930 8.210 0.183 0.000 0.421 102 G N -4.055 104.819 108.800 0.123 0.000 2.554 102 G HA2 0.345 4.456 3.960 0.103 0.000 0.306 102 G HA3 0.345 4.370 3.960 0.107 0.000 0.306 102 G C -2.931 172.046 174.900 0.128 0.000 1.320 102 G CA 0.409 45.578 45.100 0.115 0.000 0.800 102 G HN -0.433 7.947 8.290 0.150 0.000 0.481 103 E N -1.828 118.451 120.200 0.132 0.000 2.409 103 E HA 0.633 5.215 4.350 0.123 -0.158 0.280 103 E C -3.003 173.724 176.600 0.212 0.000 1.079 103 E CA -0.987 55.491 56.400 0.129 0.000 0.840 103 E CB 4.394 34.139 29.700 0.077 0.000 1.309 103 E HN 0.421 8.865 8.360 0.140 0.000 0.447 104 F N -0.144 119.812 119.950 0.009 0.000 2.619 104 F HA 0.320 4.860 4.527 0.021 0.000 0.308 104 F C -2.859 172.952 175.800 0.019 0.000 1.097 104 F CA -1.005 57.006 58.000 0.019 0.000 0.953 104 F CB 4.840 43.856 39.000 0.026 0.000 1.287 104 F HN 0.985 9.287 8.300 0.168 0.098 0.446 105 K N 5.946 125.974 120.400 -0.619 0.000 2.307 105 K HA 0.284 4.536 4.320 -0.112 0.000 0.263 105 K C -1.215 175.247 176.600 -0.230 0.000 0.973 105 K CA -1.072 55.026 56.287 -0.315 0.000 0.846 105 K CB 0.838 33.159 32.500 -0.298 0.000 1.100 105 K HN 0.224 7.572 8.250 -1.503 0.000 0.438 106 V N 5.806 125.765 119.914 0.074 0.000 2.380 106 V HA 0.480 4.734 4.120 0.223 0.000 0.272 106 V C -2.613 173.579 176.094 0.164 0.000 1.011 106 V CA -3.225 59.207 62.300 0.220 0.000 0.826 106 V CB 2.763 34.823 31.823 0.395 0.000 1.040 106 V HN 1.034 9.177 8.190 0.081 0.095 0.441 107 P HA 0.220 4.698 4.420 0.097 0.000 0.276 107 P C 0.823 178.186 177.300 0.106 0.000 1.230 107 P CA -0.669 62.486 63.100 0.091 0.000 0.776 107 P CB 0.657 32.388 31.700 0.050 0.000 0.888 108 M N 2.950 122.619 119.600 0.115 0.000 2.144 108 M HA -0.404 4.168 4.480 0.153 0.000 0.260 108 M C 1.966 178.293 176.300 0.045 0.000 1.067 108 M CA 2.319 57.682 55.300 0.105 0.000 1.095 108 M CB -2.043 30.612 32.600 0.092 0.000 1.365 108 M HN -0.212 8.151 8.290 0.122 0.000 0.406 109 N N -1.996 116.719 118.700 0.025 0.000 2.396 109 N HA -0.142 4.582 4.740 -0.026 0.000 0.180 109 N C 1.155 176.675 175.510 0.017 0.000 1.028 109 N CA 1.910 54.962 53.050 0.003 0.000 0.893 109 N CB -0.147 38.342 38.487 0.004 0.000 0.967 109 N HN 0.159 8.524 8.380 0.037 0.038 0.440 110 T N -4.109 110.461 114.554 0.027 0.000 3.054 110 T HA -0.061 4.298 4.350 0.015 0.000 0.259 110 T C -0.095 174.600 174.700 -0.009 0.000 1.092 110 T CA 1.255 63.367 62.100 0.021 0.000 1.121 110 T CB 0.979 69.871 68.868 0.041 0.000 0.912 110 T HN -0.436 7.782 8.240 0.040 0.046 0.489 111 V N 3.821 123.723 119.914 -0.021 0.000 2.385 111 V HA -0.037 3.967 4.120 -0.193 0.000 0.269 111 V C -1.185 174.804 176.094 -0.174 0.000 1.043 111 V CA -1.073 61.130 62.300 -0.162 0.000 0.906 111 V CB -0.213 31.489 31.823 -0.202 0.000 0.995 111 V HN -0.634 7.412 8.190 0.021 0.156 0.467 112 D N 7.172 127.435 120.400 -0.228 0.000 2.339 112 D HA -0.022 4.707 4.640 0.149 0.000 0.241 112 D C -1.658 174.463 176.300 -0.298 0.000 1.183 112 D CA -0.397 53.537 54.000 -0.110 0.000 0.859 112 D CB 0.588 41.317 40.800 -0.117 0.000 1.067 112 D HN 0.209 8.425 8.370 -0.256 0.000 0.484 113 F N 4.881 124.870 119.950 0.064 0.000 2.753 113 F HA 0.161 4.605 4.527 -0.139 0.000 0.314 113 F C -0.075 175.403 175.800 -0.537 0.000 1.215 113 F CA -1.072 56.856 58.000 -0.120 0.000 1.243 113 F CB -1.012 38.013 39.000 0.042 0.000 1.400 113 F HN -0.178 8.493 8.300 0.618 0.000 0.548 114 G N 0.363 108.894 108.800 -0.449 0.000 2.425 114 G HA2 -0.090 3.305 3.960 -0.943 0.000 0.213 114 G HA3 -0.090 3.583 3.960 -0.478 0.000 0.213 114 G C -1.426 172.952 174.900 -0.870 0.000 1.201 114 G CA 1.060 45.744 45.100 -0.693 0.000 0.799 114 G HN -0.035 8.245 8.290 -0.304 -0.172 0.534 115 H N -2.310 116.602 119.070 -0.263 0.000 5.245 115 H HA 0.261 5.040 4.556 0.373 0.000 0.096 115 H C -0.888 174.539 175.328 0.165 0.000 1.319 115 H CA 0.308 56.396 56.048 0.066 0.000 0.437 115 H CB 3.382 33.176 29.762 0.054 0.000 1.673 115 H HN -0.381 7.834 8.280 -0.109 0.000 0.157 116 V N -2.668 117.380 119.914 0.224 0.000 2.417 116 V HA 0.564 4.925 4.120 0.155 -0.148 0.291 116 V C -0.500 175.570 176.094 -0.039 0.000 1.024 116 V CA -1.761 60.602 62.300 0.106 0.000 0.861 116 V CB 1.470 33.343 31.823 0.083 0.000 0.985 116 V HN -0.249 8.079 8.190 0.230 0.000 0.436 117 T N 10.903 125.378 114.554 -0.132 0.000 2.794 117 T HA 0.164 4.361 4.350 -0.255 0.000 0.304 117 T C -1.121 173.442 174.700 -0.229 0.000 0.973 117 T CA 0.601 62.534 62.100 -0.279 0.000 0.972 117 T CB 0.117 68.653 68.868 -0.554 0.000 0.952 117 T HN 1.135 9.216 8.240 -0.074 0.114 0.509 118 E N 7.845 127.930 120.200 -0.193 0.000 2.145 118 E HA 0.654 5.154 4.350 -0.097 -0.208 0.262 118 E C -1.211 175.173 176.600 -0.360 0.000 0.883 118 E CA -0.998 55.285 56.400 -0.196 0.000 0.748 118 E CB 1.848 31.448 29.700 -0.166 0.000 1.140 118 E HN 0.353 8.597 8.360 -0.194 0.000 0.417 119 E N 2.760 122.793 120.200 -0.280 0.000 2.407 119 E HA 0.254 4.016 4.350 -0.979 0.000 0.279 119 E C -1.867 174.632 176.600 -0.168 0.000 1.012 119 E CA -1.908 54.216 56.400 -0.461 0.000 0.800 119 E CB 2.649 32.247 29.700 -0.170 0.000 1.276 119 E HN -0.160 8.231 8.360 0.052 0.000 0.452 120 W N -0.567 120.733 121.300 0.001 0.000 2.416 120 W HA 0.210 4.802 4.660 -0.113 0.000 0.318 120 W C -0.483 175.895 176.519 -0.235 0.000 1.150 120 W CA -1.772 55.511 57.345 -0.103 0.000 1.392 120 W CB 0.509 29.927 29.460 -0.070 0.000 1.311 120 W HN 0.295 8.140 8.180 -0.559 0.000 0.436 121 R N 4.190 124.526 120.500 -0.272 0.000 2.460 121 R HA 0.291 4.380 4.340 -0.420 0.000 0.303 121 R C -1.588 174.418 176.300 -0.491 0.000 0.968 121 R CA -1.973 53.789 56.100 -0.564 0.000 0.889 121 R CB 2.837 32.456 30.300 -1.135 0.000 1.123 121 R HN -0.321 7.734 8.270 -0.358 0.000 0.455 122 D N 3.210 123.314 120.400 -0.493 0.000 2.210 122 D HA -0.021 4.516 4.640 -0.173 0.000 0.249 122 D C -1.781 174.385 176.300 -0.223 0.000 1.062 122 D CA -0.835 53.012 54.000 -0.255 0.000 0.891 122 D CB 1.726 42.472 40.800 -0.090 0.000 1.186 122 D HN 0.138 8.115 8.370 -0.655 0.000 0.432 123 L N 0.640 121.833 121.223 -0.051 0.000 2.278 123 L HA 0.051 4.467 4.340 0.126 0.000 0.287 123 L C -0.638 176.324 176.870 0.152 0.000 1.072 123 L CA -0.889 53.996 54.840 0.075 0.000 0.819 123 L CB -1.133 40.959 42.059 0.056 0.000 1.176 123 L HN 0.451 8.541 8.230 -0.050 0.110 0.435 124 Q N 3.385 123.348 119.800 0.271 0.000 2.214 124 Q HA 0.315 4.753 4.340 0.163 0.000 0.251 124 Q C -0.759 175.316 176.000 0.125 0.000 0.936 124 Q CA -1.859 54.066 55.803 0.204 0.000 0.894 124 Q CB 1.706 30.576 28.738 0.219 0.000 1.252 124 Q HN 0.742 9.242 8.270 0.383 0.000 0.448 125 S N 2.698 118.450 115.700 0.087 0.000 2.629 125 S HA -0.233 4.278 4.470 0.068 0.000 0.302 125 S C -0.485 174.152 174.600 0.060 0.000 1.244 125 S CA 1.541 59.781 58.200 0.066 0.000 1.098 125 S CB 0.123 63.352 63.200 0.050 0.000 0.858 125 S HN 0.293 8.653 8.310 0.084 0.000 0.502 126 A N 6.334 129.195 122.820 0.069 0.000 2.301 126 A HA 0.125 4.475 4.320 0.051 0.000 0.312 126 A C -0.577 177.044 177.584 0.062 0.000 1.182 126 A CA -0.682 51.395 52.037 0.066 0.000 0.826 126 A CB 1.417 20.469 19.000 0.088 0.000 1.134 126 A HN 0.073 8.269 8.150 0.078 0.000 0.501 127 E N 2.255 122.486 120.200 0.051 0.000 2.683 127 E HA 0.184 4.566 4.350 0.053 0.000 0.224 127 E C -0.982 175.650 176.600 0.053 0.000 1.046 127 E CA -0.328 56.102 56.400 0.048 0.000 0.811 127 E CB -0.111 29.610 29.700 0.035 0.000 1.296 127 E HN 0.308 8.694 8.360 0.043 0.000 0.421 128 K N 0.000 120.442 120.400 0.070 0.000 2.780 128 K HA 0.000 4.358 4.320 0.064 0.000 0.191 128 K CA 0.000 56.333 56.287 0.077 0.000 0.838 128 K CB 0.000 32.562 32.500 0.103 0.000 1.064 128 K HN 0.000 8.298 8.250 0.079 0.000 0.543