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 2knq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYGREDVAN TRARETAARF TAALELAIDR ATLSGQPVGI HFSDSAWRIM DATA SEQUENCE VPGKTPSAWR WVPLQEDAAD ESQNDWDEEL SIHLQPFKPD DSNQPQVVIL DATA SEQUENCE ADGQITPFSL LMANAGTGEP LLTLVCSGSW PLDQTLARDT RP 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 4.470 4.480 -0.016 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 A N 0.530 123.355 122.820 0.008 0.000 2.594 2 A HA 0.250 4.773 4.320 0.141 -0.118 0.291 2 A C -2.134 175.484 177.584 0.058 0.000 1.105 2 A CA -0.252 51.831 52.037 0.076 0.000 0.694 2 A CB 2.175 21.221 19.000 0.077 0.000 1.291 2 A HN 0.187 8.326 8.150 -0.019 0.000 0.410 3 Y N -1.092 119.211 120.300 0.004 0.000 2.516 3 Y HA -0.238 4.315 4.550 0.005 0.000 0.291 3 Y C 1.638 177.542 175.900 0.006 0.000 1.131 3 Y CA 0.832 58.935 58.100 0.006 0.000 1.281 3 Y CB 0.479 38.944 38.460 0.008 0.000 1.013 3 Y HN 0.440 9.390 8.280 0.456 -0.396 0.554 4 G N -2.460 106.424 108.800 0.140 0.000 2.198 4 G HA2 -0.477 3.521 3.960 0.063 0.000 0.260 4 G HA3 -0.477 3.519 3.960 0.059 0.000 0.260 4 G C -0.386 174.562 174.900 0.081 0.000 1.025 4 G CA 0.377 45.526 45.100 0.082 0.000 0.769 4 G HN 0.187 8.517 8.290 0.143 0.046 0.507 5 R N -1.881 118.678 120.500 0.097 0.000 2.637 5 R HA 0.125 4.497 4.340 0.055 0.000 0.446 5 R C -0.606 175.720 176.300 0.042 0.000 1.024 5 R CA -0.722 55.420 56.100 0.069 0.000 1.080 5 R CB 0.409 30.762 30.300 0.087 0.000 1.421 5 R HN 0.112 8.425 8.270 0.128 0.034 0.593 6 E N -0.365 119.860 120.200 0.041 0.000 2.307 6 E HA -0.003 4.355 4.350 0.014 0.000 0.195 6 E C 0.521 177.134 176.600 0.021 0.000 0.975 6 E CA 1.457 57.872 56.400 0.025 0.000 0.878 6 E CB 0.175 29.893 29.700 0.030 0.000 0.845 6 E HN 0.172 8.562 8.360 0.049 0.000 0.488 7 D N 0.025 120.439 120.400 0.023 0.000 2.149 7 D HA -0.269 4.382 4.640 0.017 0.000 0.198 7 D C 1.948 178.259 176.300 0.020 0.000 0.990 7 D CA 3.762 57.774 54.000 0.020 0.000 0.839 7 D CB -0.297 40.515 40.800 0.020 0.000 0.948 7 D HN 0.149 8.536 8.370 0.027 0.000 0.460 8 V N 0.072 119.999 119.914 0.021 0.000 2.307 8 V HA -0.451 3.684 4.120 0.024 0.000 0.245 8 V C 1.612 177.721 176.094 0.025 0.000 1.045 8 V CA 4.248 66.562 62.300 0.024 0.000 1.024 8 V CB -0.269 31.569 31.823 0.025 0.000 0.651 8 V HN -0.201 8.002 8.190 0.022 0.000 0.449 9 A N -0.863 121.970 122.820 0.021 0.000 1.930 9 A HA -0.414 3.922 4.320 0.028 0.000 0.217 9 A C 1.550 179.145 177.584 0.019 0.000 1.175 9 A CA 3.315 55.364 52.037 0.020 0.000 0.627 9 A CB -1.227 17.779 19.000 0.009 0.000 0.815 9 A HN 0.093 8.253 8.150 0.018 0.000 0.443 10 N N -1.599 117.110 118.700 0.015 0.000 2.120 10 N HA -0.289 4.456 4.740 0.010 0.000 0.188 10 N C 2.097 177.616 175.510 0.015 0.000 1.024 10 N CA 3.822 56.879 53.050 0.012 0.000 0.852 10 N CB 0.163 38.656 38.487 0.011 0.000 1.003 10 N HN 0.421 8.704 8.380 0.015 0.106 0.424 11 T N 3.276 117.841 114.554 0.019 0.000 2.708 11 T HA -0.399 3.961 4.350 0.016 0.000 0.266 11 T C 2.025 176.742 174.700 0.029 0.000 1.037 11 T CA 4.873 66.986 62.100 0.021 0.000 1.146 11 T CB -0.121 68.760 68.868 0.021 0.000 0.865 11 T HN 0.008 8.259 8.240 0.019 0.000 0.435 12 R N -0.371 120.151 120.500 0.038 0.000 2.120 12 R HA -0.314 4.187 4.340 0.062 -0.123 0.234 12 R C 2.368 178.700 176.300 0.055 0.000 1.123 12 R CA 2.264 58.397 56.100 0.055 0.000 0.975 12 R CB -1.019 29.320 30.300 0.064 0.000 0.866 12 R HN 0.136 8.427 8.270 0.035 0.000 0.446 13 A N 0.813 123.655 122.820 0.035 0.000 1.877 13 A HA -0.196 4.139 4.320 0.025 0.000 0.216 13 A C 2.224 179.820 177.584 0.020 0.000 1.186 13 A CA 3.076 55.127 52.037 0.023 0.000 0.620 13 A CB -0.556 18.450 19.000 0.009 0.000 0.822 13 A HN 0.628 8.691 8.150 0.029 0.105 0.443 14 R N -1.788 118.722 120.500 0.016 0.000 2.081 14 R HA -0.402 3.940 4.340 0.004 0.000 0.235 14 R C 2.650 178.957 176.300 0.012 0.000 1.131 14 R CA 3.804 59.910 56.100 0.009 0.000 0.960 14 R CB -0.121 30.181 30.300 0.004 0.000 0.856 14 R HN -0.220 8.059 8.270 0.016 0.000 0.436 15 E N -0.774 119.439 120.200 0.022 0.000 2.051 15 E HA -0.322 4.031 4.350 0.005 0.000 0.192 15 E C 2.548 179.165 176.600 0.028 0.000 0.991 15 E CA 3.181 59.595 56.400 0.023 0.000 0.799 15 E CB -0.233 29.494 29.700 0.044 0.000 0.748 15 E HN 0.053 8.429 8.360 0.027 0.000 0.449 16 T N 1.734 116.330 114.554 0.070 0.000 2.788 16 T HA -0.336 4.121 4.350 0.178 0.000 0.268 16 T C 1.743 176.496 174.700 0.088 0.000 1.044 16 T CA 4.787 66.960 62.100 0.121 0.000 1.139 16 T CB -0.384 68.559 68.868 0.125 0.000 0.867 16 T HN 0.145 8.316 8.240 0.071 0.112 0.454 17 A N 0.648 123.506 122.820 0.063 0.000 1.898 17 A HA -0.217 4.219 4.320 0.193 0.000 0.216 17 A C 1.600 179.219 177.584 0.058 0.000 1.181 17 A CA 3.122 55.217 52.037 0.097 0.000 0.620 17 A CB -0.991 18.038 19.000 0.049 0.000 0.819 17 A HN 0.301 8.477 8.150 0.042 0.000 0.442 18 A N -1.214 121.600 122.820 -0.010 0.000 1.902 18 A HA -0.323 3.970 4.320 -0.045 0.000 0.217 18 A C 2.150 179.653 177.584 -0.135 0.000 1.181 18 A CA 3.075 55.080 52.037 -0.054 0.000 0.623 18 A CB -0.812 18.160 19.000 -0.046 0.000 0.818 18 A HN -0.228 7.845 8.150 -0.005 0.074 0.443 19 R N -1.129 119.233 120.500 -0.230 0.000 2.073 19 R HA -0.342 3.716 4.340 -0.469 0.000 0.234 19 R C 2.244 178.067 176.300 -0.797 0.000 1.134 19 R CA 3.197 58.958 56.100 -0.566 0.000 0.952 19 R CB -0.083 29.761 30.300 -0.760 0.000 0.850 19 R HN 0.091 8.272 8.270 -0.148 0.000 0.433 20 F N 0.860 120.400 119.950 -0.683 0.000 2.134 20 F HA -0.267 3.947 4.527 -0.523 0.000 0.299 20 F C 1.265 177.023 175.800 -0.070 0.000 1.097 20 F CA 2.970 60.770 58.000 -0.333 0.000 1.264 20 F CB -0.025 39.001 39.000 0.042 0.000 1.001 20 F HN 0.444 8.525 8.300 -0.181 0.111 0.479 21 T N 1.770 116.188 114.554 -0.227 0.000 2.746 21 T HA -0.535 3.680 4.350 -0.226 0.000 0.267 21 T C 1.974 176.675 174.700 0.002 0.000 1.039 21 T CA 5.141 67.156 62.100 -0.141 0.000 1.142 21 T CB -0.430 68.397 68.868 -0.068 0.000 0.866 21 T HN 0.244 8.350 8.240 -0.043 0.108 0.444 22 A N 0.492 123.262 122.820 -0.085 0.000 1.902 22 A HA -0.231 4.096 4.320 0.012 0.000 0.217 22 A C 1.622 179.133 177.584 -0.121 0.000 1.181 22 A CA 3.039 55.031 52.037 -0.074 0.000 0.623 22 A CB -0.928 18.004 19.000 -0.113 0.000 0.818 22 A HN 0.054 8.117 8.150 -0.144 0.000 0.443 23 A N -1.282 121.426 122.820 -0.188 0.000 1.969 23 A HA -0.198 4.117 4.320 -0.007 0.000 0.218 23 A C 1.984 179.522 177.584 -0.077 0.000 1.169 23 A CA 2.758 54.757 52.037 -0.064 0.000 0.635 23 A CB -0.581 18.472 19.000 0.088 0.000 0.810 23 A HN -0.024 7.940 8.150 -0.310 0.000 0.445 24 L N -1.246 119.848 121.223 -0.216 0.000 2.156 24 L HA -0.269 4.007 4.340 -0.106 0.000 0.208 24 L C 1.450 178.183 176.870 -0.227 0.000 1.095 24 L CA 2.903 57.639 54.840 -0.174 0.000 0.770 24 L CB -0.156 41.739 42.059 -0.273 0.000 0.914 24 L HN 0.370 8.291 8.230 -0.346 0.101 0.439 25 E N 0.170 120.169 120.200 -0.335 0.000 2.051 25 E HA -0.396 3.294 4.350 -1.101 0.000 0.192 25 E C 2.178 178.578 176.600 -0.332 0.000 0.991 25 E CA 3.418 59.452 56.400 -0.609 0.000 0.799 25 E CB 0.046 29.494 29.700 -0.420 0.000 0.748 25 E HN -0.291 7.906 8.360 -0.138 0.080 0.449 26 L N -0.632 120.483 121.223 -0.180 0.000 2.013 26 L HA -0.394 3.886 4.340 -0.100 0.000 0.212 26 L C 1.576 178.394 176.870 -0.085 0.000 1.073 26 L CA 3.523 58.303 54.840 -0.101 0.000 0.753 26 L CB -0.523 41.512 42.059 -0.039 0.000 0.890 26 L HN -0.029 8.110 8.230 -0.153 0.000 0.432 27 A N -1.181 121.595 122.820 -0.075 0.000 1.902 27 A HA -0.391 3.927 4.320 -0.002 0.000 0.217 27 A C 2.163 179.709 177.584 -0.064 0.000 1.181 27 A CA 3.107 55.123 52.037 -0.035 0.000 0.623 27 A CB -0.700 18.302 19.000 0.004 0.000 0.818 27 A HN -0.218 7.816 8.150 -0.079 0.068 0.443 28 I N -1.133 119.348 120.570 -0.149 0.000 2.179 28 I HA -0.519 3.593 4.170 -0.096 0.000 0.242 28 I C 1.850 177.880 176.117 -0.145 0.000 1.088 28 I CA 4.171 65.368 61.300 -0.173 0.000 1.357 28 I CB -0.015 37.774 38.000 -0.351 0.000 1.051 28 I HN -0.068 8.013 8.210 -0.215 0.000 0.409 29 D N -1.072 119.229 120.400 -0.165 0.000 2.144 29 D HA -0.321 4.250 4.640 -0.115 0.000 0.199 29 D C 2.099 178.358 176.300 -0.069 0.000 0.984 29 D CA 3.264 57.194 54.000 -0.116 0.000 0.834 29 D CB 0.256 40.984 40.800 -0.120 0.000 0.955 29 D HN 0.012 8.255 8.370 -0.213 0.000 0.465 30 R N -1.006 119.462 120.500 -0.052 0.000 2.115 30 R HA -0.160 4.165 4.340 -0.025 0.000 0.226 30 R C 2.126 178.418 176.300 -0.013 0.000 1.100 30 R CA 1.855 57.940 56.100 -0.024 0.000 0.980 30 R CB -0.610 29.685 30.300 -0.007 0.000 0.875 30 R HN -0.069 8.085 8.270 -0.064 0.078 0.445 31 A N -0.033 122.781 122.820 -0.010 0.000 1.933 31 A HA -0.123 4.209 4.320 0.020 0.000 0.218 31 A C 1.532 179.113 177.584 -0.005 0.000 1.175 31 A CA 3.180 55.221 52.037 0.007 0.000 0.628 31 A CB -1.015 17.998 19.000 0.022 0.000 0.814 31 A HN 0.076 8.213 8.150 -0.021 0.000 0.444 32 T N -1.333 113.211 114.554 -0.018 0.000 2.951 32 T HA -0.233 4.111 4.350 -0.010 0.000 0.268 32 T C 1.386 176.075 174.700 -0.018 0.000 1.073 32 T CA 2.883 64.973 62.100 -0.017 0.000 1.134 32 T CB -0.144 68.709 68.868 -0.024 0.000 0.884 32 T HN -0.611 7.611 8.240 -0.029 0.000 0.479 33 L N -1.394 119.816 121.223 -0.021 0.000 2.209 33 L HA -0.100 4.228 4.340 -0.020 0.000 0.207 33 L C 1.259 178.116 176.870 -0.021 0.000 1.094 33 L CA 1.661 56.488 54.840 -0.020 0.000 0.790 33 L CB 0.147 42.193 42.059 -0.021 0.000 0.932 33 L HN -0.788 7.315 8.230 -0.023 0.113 0.447 34 S N -2.508 113.179 115.700 -0.021 0.000 2.470 34 S HA -0.046 4.405 4.470 -0.032 0.000 0.225 34 S C 0.691 175.265 174.600 -0.043 0.000 1.006 34 S CA 1.766 59.948 58.200 -0.031 0.000 0.934 34 S CB 0.587 63.772 63.200 -0.025 0.000 0.778 34 S HN -0.052 8.248 8.310 -0.017 0.000 0.517 35 G N -0.381 108.400 108.800 -0.033 0.000 2.184 35 G HA2 -0.412 3.534 3.960 -0.022 0.000 0.264 35 G HA3 -0.412 3.525 3.960 -0.037 0.000 0.264 35 G C -1.990 172.884 174.900 -0.044 0.000 0.975 35 G CA 0.541 45.621 45.100 -0.034 0.000 0.642 35 G HN -0.440 7.836 8.290 -0.023 0.000 0.536 36 Q N -0.823 118.941 119.800 -0.059 0.000 2.379 36 Q HA 0.425 4.740 4.340 -0.041 0.000 0.278 36 Q C -2.771 173.211 176.000 -0.030 0.000 1.068 36 Q CA -3.311 52.445 55.803 -0.078 0.000 0.816 36 Q CB 2.741 31.352 28.738 -0.212 0.000 1.387 36 Q HN -0.440 7.722 8.270 -0.053 0.077 0.413 37 P HA -0.182 4.382 4.420 0.113 -0.076 0.264 37 P C -1.006 176.421 177.300 0.212 0.000 1.179 37 P CA 0.618 63.799 63.100 0.135 0.000 0.763 37 P CB 0.294 32.127 31.700 0.223 0.000 0.806 38 V N 1.795 121.849 119.914 0.233 0.000 3.036 38 V HA 0.151 4.614 4.120 0.423 -0.090 0.308 38 V C -0.137 176.132 176.094 0.290 0.000 1.070 38 V CA 0.092 62.569 62.300 0.294 0.000 1.056 38 V CB 1.902 33.809 31.823 0.140 0.000 1.084 38 V HN 0.153 8.446 8.190 0.172 0.000 0.471 39 G N 0.451 109.297 108.800 0.077 0.000 2.766 39 G HA2 0.884 4.871 3.960 -0.078 0.000 0.288 39 G HA3 0.884 4.505 3.960 -0.571 -0.004 0.288 39 G C -2.769 172.014 174.900 -0.196 0.000 1.408 39 G CA -1.000 43.973 45.100 -0.212 0.000 0.852 39 G HN 0.135 8.498 8.290 0.120 0.000 0.487 40 I N -1.375 119.075 120.570 -0.201 0.000 2.500 40 I HA 0.463 4.721 4.170 -0.152 -0.180 0.286 40 I C -1.365 174.618 176.117 -0.224 0.000 1.063 40 I CA -0.795 60.410 61.300 -0.158 0.000 1.062 40 I CB 3.410 41.421 38.000 0.018 0.000 1.223 40 I HN 0.678 8.639 8.210 -0.239 0.105 0.435 41 H N 8.247 127.101 119.070 -0.359 0.000 2.707 41 H HA 0.127 4.627 4.556 -0.205 -0.068 0.359 41 H C -1.971 173.131 175.328 -0.378 0.000 1.113 41 H CA 0.441 56.318 56.048 -0.285 0.000 1.422 41 H CB 2.359 31.967 29.762 -0.257 0.000 1.443 41 H HN 0.735 8.927 8.280 -0.147 0.000 0.591 42 F N 3.197 122.805 119.950 -0.569 0.000 2.588 42 F HA 0.143 4.632 4.527 -0.064 0.000 0.314 42 F C -1.425 174.133 175.800 -0.404 0.000 1.134 42 F CA -0.252 57.565 58.000 -0.305 0.000 0.961 42 F CB 3.888 42.762 39.000 -0.210 0.000 1.239 42 F HN 0.521 8.339 8.300 -0.805 0.000 0.448 43 S N 1.300 117.006 115.700 0.009 0.000 3.078 43 S HA 0.142 4.559 4.470 -0.038 0.030 0.248 43 S C 0.340 174.960 174.600 0.033 0.000 0.857 43 S CA -0.547 57.645 58.200 -0.012 0.000 1.139 43 S CB 0.708 63.917 63.200 0.014 0.000 1.186 43 S HN 0.863 9.258 8.310 0.142 0.000 0.567 44 D N 3.061 123.498 120.400 0.061 0.000 4.356 44 D HA -0.412 4.326 4.640 -0.024 -0.113 0.223 44 D C 1.004 177.352 176.300 0.081 0.000 1.133 44 D CA 2.988 56.992 54.000 0.006 0.000 2.270 44 D CB -1.580 39.160 40.800 -0.100 0.000 1.185 44 D HN 0.304 8.743 8.370 0.115 0.000 0.408 45 S N 1.478 117.198 115.700 0.034 0.000 2.447 45 S HA -0.186 4.299 4.470 0.026 0.000 0.233 45 S C -0.611 173.948 174.600 -0.068 0.000 1.006 45 S CA 2.816 61.018 58.200 0.004 0.000 0.957 45 S CB 0.731 63.914 63.200 -0.030 0.000 0.773 45 S HN -0.159 8.107 8.310 0.012 0.052 0.507 46 A N -3.657 119.120 122.820 -0.071 0.000 2.602 46 A HA 0.227 4.062 4.320 -0.808 0.000 0.290 46 A C -2.962 174.574 177.584 -0.080 0.000 1.114 46 A CA -0.371 51.457 52.037 -0.348 0.000 0.683 46 A CB 1.783 20.552 19.000 -0.385 0.000 1.281 46 A HN -0.895 7.234 8.150 0.022 0.035 0.416 47 W N -5.305 115.832 121.300 -0.271 0.000 3.074 47 W HA 0.497 5.059 4.660 -0.345 -0.109 0.332 47 W C -2.733 173.558 176.519 -0.380 0.000 1.253 47 W CA -0.750 56.337 57.345 -0.430 0.000 1.180 47 W CB 3.035 32.044 29.460 -0.750 0.000 1.445 47 W HN 0.007 7.460 8.180 -1.211 0.000 0.573 48 R N -5.223 115.166 120.500 -0.185 0.000 2.664 48 R HA 0.563 5.070 4.340 -0.113 -0.234 0.260 48 R C -1.301 174.952 176.300 -0.079 0.000 1.062 48 R CA -0.705 55.306 56.100 -0.147 0.000 0.902 48 R CB 3.409 33.586 30.300 -0.205 0.000 1.258 48 R HN 0.409 8.551 8.270 -0.214 0.000 0.465 49 I N 1.273 121.846 120.570 0.005 0.000 2.836 49 I HA 0.223 4.537 4.170 -0.003 -0.145 0.285 49 I C -0.120 175.973 176.117 -0.039 0.000 1.174 49 I CA -0.464 60.842 61.300 0.011 0.000 1.405 49 I CB -0.284 37.763 38.000 0.078 0.000 1.385 49 I HN 0.256 8.492 8.210 0.043 0.000 0.594 50 M N 1.821 121.396 119.600 -0.042 0.000 2.531 50 M HA 0.745 5.439 4.480 0.012 -0.207 0.286 50 M C -1.529 174.907 176.300 0.227 0.000 1.232 50 M CA -0.510 54.788 55.300 -0.004 0.000 0.877 50 M CB 4.430 36.891 32.600 -0.232 0.000 1.726 50 M HN 0.701 8.884 8.290 -0.039 0.084 0.463 51 V N -5.620 114.486 119.914 0.319 0.000 3.159 51 V HA 0.747 5.032 4.120 0.275 0.000 0.308 51 V C -2.785 173.353 176.094 0.074 0.000 1.190 51 V CA -4.135 58.299 62.300 0.223 0.000 1.037 51 V CB 2.524 34.394 31.823 0.078 0.000 1.060 51 V HN 1.026 9.357 8.190 0.236 0.000 0.437 52 P HA 0.055 4.417 4.420 -0.457 -0.216 0.271 52 P C -0.388 176.827 177.300 -0.141 0.000 1.244 52 P CA -0.333 62.599 63.100 -0.280 0.000 0.793 52 P CB 0.932 32.462 31.700 -0.283 0.000 0.984 53 G N -3.501 105.210 108.800 -0.150 0.000 2.677 53 G HA2 0.033 3.948 3.960 -0.074 0.000 0.291 53 G HA3 0.033 3.950 3.960 -0.072 0.000 0.291 53 G C -0.379 174.468 174.900 -0.089 0.000 1.435 53 G CA 0.269 45.314 45.100 -0.091 0.000 0.826 53 G HN -0.184 7.980 8.290 -0.209 0.000 0.491 54 K N -1.386 118.977 120.400 -0.061 0.000 5.625 54 K HA -0.291 4.005 4.320 -0.039 0.000 0.420 54 K C -1.132 175.438 176.600 -0.050 0.000 0.485 54 K CA 2.061 58.319 56.287 -0.049 0.000 1.772 54 K CB -0.219 32.256 32.500 -0.042 0.000 1.074 54 K HN 0.329 8.548 8.250 -0.052 0.000 0.653 55 T N -3.703 110.811 114.554 -0.067 0.000 3.012 55 T HA 0.339 4.658 4.350 -0.052 0.000 0.330 55 T C -1.990 172.657 174.700 -0.088 0.000 1.321 55 T CA -2.418 59.644 62.100 -0.063 0.000 1.067 55 T CB 1.420 70.260 68.868 -0.047 0.000 1.235 55 T HN -0.271 7.816 8.240 -0.087 0.100 0.479 56 P HA 0.257 4.601 4.420 -0.128 0.000 0.231 56 P C -0.554 176.703 177.300 -0.070 0.000 1.168 56 P CA 0.728 63.775 63.100 -0.089 0.000 0.779 56 P CB 0.903 32.565 31.700 -0.065 0.000 0.844 57 S N -2.057 113.614 115.700 -0.048 0.000 2.561 57 S HA -0.131 4.327 4.470 -0.020 0.000 0.225 57 S C -0.537 174.055 174.600 -0.013 0.000 0.977 57 S CA 0.954 59.139 58.200 -0.025 0.000 0.926 57 S CB 0.306 63.495 63.200 -0.018 0.000 0.769 57 S HN -0.363 7.876 8.310 -0.046 0.043 0.533 58 A N 0.059 122.865 122.820 -0.023 0.000 2.572 58 A HA 0.092 4.439 4.320 0.045 0.000 0.295 58 A C -2.337 175.250 177.584 0.004 0.000 1.072 58 A CA -0.880 51.167 52.037 0.016 0.000 0.691 58 A CB 1.255 20.268 19.000 0.022 0.000 1.291 58 A HN -0.801 7.254 8.150 -0.054 0.063 0.404 59 W N 3.997 125.207 121.300 -0.151 0.000 2.613 59 W HA -0.196 4.413 4.660 -0.354 -0.161 0.342 59 W C -1.407 174.947 176.519 -0.276 0.000 1.416 59 W CA 0.792 57.997 57.345 -0.233 0.000 1.335 59 W CB -0.087 29.312 29.460 -0.102 0.000 1.396 59 W HN -0.018 8.305 8.180 0.238 0.000 0.572 60 R N 8.202 128.217 120.500 -0.808 0.000 2.710 60 R HA 0.273 4.305 4.340 -0.514 0.000 0.270 60 R C -2.575 173.112 176.300 -1.020 0.000 1.021 60 R CA -1.181 54.508 56.100 -0.685 0.000 0.889 60 R CB 3.793 33.903 30.300 -0.317 0.000 1.243 60 R HN -0.069 7.900 8.270 -1.015 -0.308 0.464 61 W N 1.235 122.345 121.300 -0.317 0.000 3.138 61 W HA 0.696 5.366 4.660 -0.285 -0.182 0.331 61 W C -0.785 175.627 176.519 -0.179 0.000 1.166 61 W CA -0.710 56.464 57.345 -0.285 0.000 1.212 61 W CB 3.577 32.832 29.460 -0.341 0.000 1.399 61 W HN -0.003 8.081 8.180 -0.161 0.000 0.514 62 V N 2.423 122.436 119.914 0.164 0.000 2.851 62 V HA 0.456 4.586 4.120 0.017 0.000 0.307 62 V C -2.507 173.603 176.094 0.027 0.000 1.129 62 V CA -3.499 58.830 62.300 0.048 0.000 0.932 62 V CB 4.097 35.927 31.823 0.011 0.000 1.024 62 V HN 0.955 9.308 8.190 0.271 0.000 0.426 63 P HA 0.046 4.411 4.420 -0.092 0.000 0.271 63 P C -0.960 176.315 177.300 -0.043 0.000 1.220 63 P CA -0.436 62.618 63.100 -0.077 0.000 0.768 63 P CB 0.136 31.759 31.700 -0.128 0.000 0.848 64 L N 5.888 127.094 121.223 -0.028 0.000 2.382 64 L HA 0.086 4.424 4.340 -0.003 0.000 0.259 64 L C -1.234 175.626 176.870 -0.018 0.000 1.291 64 L CA -0.446 54.389 54.840 -0.007 0.000 1.176 64 L CB -1.230 40.839 42.059 0.018 0.000 1.373 64 L HN 0.544 8.642 8.230 -0.038 0.109 0.426 65 Q N 2.265 122.047 119.800 -0.030 0.000 2.063 65 Q HA 0.104 4.432 4.340 -0.020 0.000 0.245 65 Q C -0.338 175.646 176.000 -0.026 0.000 0.828 65 Q CA -0.034 55.749 55.803 -0.033 0.000 1.089 65 Q CB 0.451 29.153 28.738 -0.060 0.000 1.232 65 Q HN -0.243 7.958 8.270 -0.033 0.049 0.445 66 E N -0.246 119.943 120.200 -0.018 0.000 2.209 66 E HA -0.252 4.086 4.350 -0.020 0.000 0.196 66 E C 0.222 176.815 176.600 -0.012 0.000 0.993 66 E CA 2.127 58.517 56.400 -0.016 0.000 0.819 66 E CB 0.051 29.743 29.700 -0.013 0.000 0.745 66 E HN 0.150 8.501 8.360 -0.015 0.000 0.477 67 D N -3.435 116.961 120.400 -0.006 0.000 2.116 67 D HA -0.004 4.633 4.640 -0.005 0.000 0.347 67 D C 0.426 176.730 176.300 0.007 0.000 1.045 67 D CA 0.277 54.276 54.000 -0.001 0.000 0.885 67 D CB 0.361 41.161 40.800 0.001 0.000 1.654 67 D HN -0.421 7.914 8.370 -0.004 0.033 0.533 68 A N 0.594 123.423 122.820 0.014 0.000 2.215 68 A HA -0.033 4.314 4.320 0.044 0.000 0.208 68 A C -1.061 176.532 177.584 0.015 0.000 1.296 68 A CA -0.233 51.824 52.037 0.032 0.000 0.918 68 A CB -1.367 17.664 19.000 0.052 0.000 0.806 68 A HN 0.266 8.423 8.150 0.012 0.000 0.490 69 A N -0.117 122.699 122.820 -0.006 0.000 2.545 69 A HA -0.344 4.105 4.320 -0.047 -0.158 0.253 69 A C 0.042 177.608 177.584 -0.030 0.000 1.074 69 A CA 0.391 52.410 52.037 -0.029 0.000 0.760 69 A CB -0.597 18.386 19.000 -0.029 0.000 1.005 69 A HN -0.524 7.486 8.150 -0.003 0.138 0.506 70 D N 0.747 121.107 120.400 -0.066 0.000 2.983 70 D HA -0.401 4.149 4.640 -0.150 0.000 0.225 70 D C -0.270 176.019 176.300 -0.018 0.000 1.174 70 D CA 2.241 56.192 54.000 -0.082 0.000 0.831 70 D CB -1.731 39.026 40.800 -0.072 0.000 1.104 70 D HN 0.449 9.129 8.370 -0.093 -0.366 0.421 71 E N -3.402 116.822 120.200 0.041 0.000 2.391 71 E HA 0.127 4.630 4.350 0.254 0.000 0.206 71 E C 0.936 177.726 176.600 0.316 0.000 0.851 71 E CA 0.384 56.898 56.400 0.190 0.000 1.059 71 E CB 2.232 32.030 29.700 0.165 0.000 1.065 71 E HN -0.283 7.917 8.360 0.015 0.169 0.512 72 S N -0.280 115.508 115.700 0.147 0.000 2.447 72 S HA -0.296 4.390 4.470 0.359 0.000 0.233 72 S C -0.834 173.680 174.600 -0.143 0.000 1.006 72 S CA 2.910 61.196 58.200 0.142 0.000 0.957 72 S CB 0.363 63.582 63.200 0.031 0.000 0.773 72 S HN -0.063 8.285 8.310 0.064 0.000 0.507 73 Q N -4.646 114.888 119.800 -0.443 0.000 2.421 73 Q HA 0.350 3.786 4.340 -1.711 -0.122 0.280 73 Q C 0.103 175.427 176.000 -1.126 0.000 1.085 73 Q CA -1.809 53.373 55.803 -1.035 0.000 0.807 73 Q CB 3.697 32.014 28.738 -0.702 0.000 1.405 73 Q HN -0.660 7.404 8.270 -0.257 0.052 0.419 74 N N 2.007 119.594 118.700 -1.854 0.000 2.790 74 N HA -0.561 3.023 4.740 -1.925 0.000 0.230 74 N C 0.029 175.266 175.510 -0.454 0.000 0.784 74 N CA 3.689 55.973 53.050 -1.277 0.000 1.409 74 N CB -0.484 37.565 38.487 -0.730 0.000 0.950 74 N HN 0.783 7.365 8.380 -2.996 0.000 0.613 75 D N -0.504 119.740 120.400 -0.259 0.000 2.310 75 D HA -0.112 4.541 4.640 0.021 0.000 0.212 75 D C 1.407 177.896 176.300 0.315 0.000 0.965 75 D CA 2.067 56.099 54.000 0.052 0.000 0.879 75 D CB -0.287 40.568 40.800 0.091 0.000 0.921 75 D HN 0.164 8.199 8.370 -0.388 0.102 0.510 76 W N -2.525 118.967 121.300 0.319 0.000 2.525 76 W HA -0.193 4.587 4.660 0.201 0.000 0.259 76 W C -0.622 176.020 176.519 0.205 0.000 1.253 76 W CA -0.877 56.640 57.345 0.286 0.000 1.262 76 W CB -0.712 28.970 29.460 0.369 0.000 1.122 76 W HN -0.332 7.972 8.180 0.301 0.057 0.607 77 D N -3.420 117.218 120.400 0.397 0.000 2.626 77 D HA 0.083 4.848 4.640 0.209 0.000 0.278 77 D C -1.824 174.579 176.300 0.171 0.000 1.211 77 D CA -0.924 53.227 54.000 0.251 0.000 0.903 77 D CB 2.328 43.271 40.800 0.238 0.000 1.408 77 D HN -0.871 7.684 8.370 0.400 0.055 0.454 78 E N -3.002 117.270 120.200 0.120 0.000 2.862 78 E HA 0.146 4.543 4.350 0.077 0.000 0.204 78 E C -1.188 175.450 176.600 0.062 0.000 0.966 78 E CA -0.386 56.063 56.400 0.081 0.000 1.257 78 E CB 0.461 30.201 29.700 0.066 0.000 1.053 78 E HN 0.244 8.673 8.360 0.114 0.000 0.487 79 E N -2.639 117.602 120.200 0.067 0.000 2.712 79 E HA 0.347 4.716 4.350 0.033 0.000 0.221 79 E C -1.681 174.942 176.600 0.040 0.000 0.943 79 E CA 0.047 56.474 56.400 0.045 0.000 1.259 79 E CB 2.860 32.585 29.700 0.042 0.000 1.167 79 E HN 0.033 8.780 8.360 0.089 -0.334 0.569 80 L N -0.545 120.712 121.223 0.056 0.000 2.301 80 L HA 0.729 5.264 4.340 0.029 -0.177 0.264 80 L C -1.000 175.895 176.870 0.041 0.000 1.016 80 L CA -1.235 53.632 54.840 0.044 0.000 0.821 80 L CB 3.395 45.482 42.059 0.046 0.000 1.346 80 L HN 0.044 8.725 8.230 0.081 -0.402 0.429 81 S N -0.557 115.151 115.700 0.015 0.000 2.538 81 S HA 0.519 5.057 4.470 -0.038 -0.091 0.288 81 S C -1.728 172.782 174.600 -0.149 0.000 1.108 81 S CA -0.835 57.339 58.200 -0.044 0.000 0.971 81 S CB 2.893 66.097 63.200 0.005 0.000 1.041 81 S HN 0.463 8.786 8.310 0.022 0.000 0.483 82 I N 3.766 124.154 120.570 -0.304 0.000 2.530 82 I HA 0.745 4.985 4.170 -0.187 -0.182 0.297 82 I C -0.964 174.783 176.117 -0.617 0.000 1.011 82 I CA -1.781 59.336 61.300 -0.304 0.000 1.107 82 I CB 3.438 41.360 38.000 -0.130 0.000 1.285 82 I HN 0.640 9.062 8.210 -0.269 -0.374 0.436 83 H N 5.149 124.177 119.070 -0.071 0.000 2.895 83 H HA 0.501 5.030 4.556 -0.046 0.000 0.373 83 H C -1.954 173.302 175.328 -0.120 0.000 1.174 83 H CA -1.274 54.733 56.048 -0.069 0.000 1.144 83 H CB 3.476 33.211 29.762 -0.045 0.000 1.793 83 H HN 0.754 8.990 8.280 -0.073 0.000 0.551 84 L N -4.054 117.179 121.223 0.018 0.000 2.502 84 L HA 0.949 5.418 4.340 0.003 -0.126 0.253 84 L C -1.972 174.941 176.870 0.071 0.000 1.070 84 L CA -1.781 53.059 54.840 -0.000 0.000 0.871 84 L CB 3.852 45.839 42.059 -0.122 0.000 1.487 84 L HN 0.133 8.402 8.230 0.065 0.000 0.408 85 Q N -5.094 114.778 119.800 0.121 0.000 2.472 85 Q HA 0.672 5.334 4.340 0.108 -0.257 0.281 85 Q C -2.221 173.898 176.000 0.197 0.000 0.997 85 Q CA -2.263 53.610 55.803 0.117 0.000 0.828 85 Q CB 1.045 29.812 28.738 0.048 0.000 1.443 85 Q HN 0.331 8.696 8.270 0.157 0.000 0.390 86 P HA 0.117 4.522 4.420 -0.024 0.000 0.236 86 P C -0.623 176.601 177.300 -0.126 0.000 1.177 86 P CA 0.960 64.025 63.100 -0.058 0.000 0.773 86 P CB -0.104 31.497 31.700 -0.165 0.000 0.878 87 F N -1.048 118.918 119.950 0.026 0.000 2.313 87 F HA -0.095 4.439 4.527 0.011 0.000 0.288 87 F C -0.228 175.569 175.800 -0.005 0.000 1.274 87 F CA 0.266 58.269 58.000 0.004 0.000 1.241 87 F CB 0.550 39.537 39.000 -0.023 0.000 1.409 87 F HN -0.569 7.883 8.300 0.342 0.053 0.511 88 K N -3.120 117.404 120.400 0.207 0.000 2.502 88 K HA 0.471 4.845 4.320 0.089 0.000 0.257 88 K C -2.498 174.137 176.600 0.058 0.000 0.938 88 K CA -3.908 52.440 56.287 0.102 0.000 0.819 88 K CB 0.938 33.484 32.500 0.078 0.000 1.333 88 K HN -0.173 8.240 8.250 0.273 0.000 0.434 89 P HA 0.025 4.614 4.420 -0.004 -0.172 0.269 89 P C -1.597 175.702 177.300 -0.001 0.000 1.263 89 P CA -0.087 63.017 63.100 0.006 0.000 0.813 89 P CB -0.541 31.159 31.700 -0.001 0.000 0.868 90 D N 4.044 124.419 120.400 -0.042 0.000 2.836 90 D HA 0.158 4.809 4.640 0.018 0.000 0.215 90 D C -1.404 174.894 176.300 -0.004 0.000 1.255 90 D CA -0.703 53.294 54.000 -0.004 0.000 0.822 90 D CB 3.611 44.429 40.800 0.031 0.000 1.656 90 D HN -0.044 8.257 8.370 -0.115 0.000 0.511 91 D N 5.509 125.972 120.400 0.104 0.000 2.924 91 D HA -0.077 4.871 4.640 0.513 0.000 0.239 91 D C -0.174 176.273 176.300 0.245 0.000 1.198 91 D CA -0.147 54.005 54.000 0.254 0.000 0.958 91 D CB -0.972 39.903 40.800 0.125 0.000 1.169 91 D HN 0.231 8.646 8.370 0.074 0.000 0.438 92 S N -0.010 115.847 115.700 0.261 0.000 2.576 92 S HA -0.089 4.454 4.470 0.122 0.000 0.272 92 S C 0.763 175.436 174.600 0.122 0.000 1.352 92 S CA 0.201 58.498 58.200 0.163 0.000 1.021 92 S CB 0.626 63.906 63.200 0.133 0.000 0.887 92 S HN -0.272 8.088 8.310 0.246 0.097 0.542 93 N N 1.893 120.649 118.700 0.095 0.000 2.550 93 N HA -0.025 4.733 4.740 0.029 0.000 0.186 93 N C -0.676 174.876 175.510 0.069 0.000 1.110 93 N CA 1.004 54.099 53.050 0.075 0.000 0.912 93 N CB -0.303 38.249 38.487 0.108 0.000 0.968 93 N HN 0.301 8.748 8.380 0.112 0.000 0.448 94 Q N -1.873 117.953 119.800 0.043 0.000 2.484 94 Q HA 0.400 4.499 4.340 -0.402 0.000 0.285 94 Q C -2.637 173.208 176.000 -0.259 0.000 1.097 94 Q CA -3.048 52.654 55.803 -0.168 0.000 0.802 94 Q CB 1.149 29.967 28.738 0.132 0.000 1.444 94 Q HN -0.570 7.678 8.270 0.089 0.076 0.429 95 P HA -0.139 4.145 4.420 -0.226 0.000 0.272 95 P C -1.169 175.929 177.300 -0.336 0.000 1.240 95 P CA -0.061 62.763 63.100 -0.460 0.000 0.791 95 P CB 0.870 32.118 31.700 -0.753 0.000 0.978 96 Q N -2.254 117.351 119.800 -0.326 0.000 2.384 96 Q HA 0.238 4.229 4.340 -0.581 0.000 0.207 96 Q C 0.039 175.450 176.000 -0.981 0.000 0.904 96 Q CA -0.120 55.370 55.803 -0.523 0.000 0.933 96 Q CB 1.469 30.074 28.738 -0.221 0.000 1.077 96 Q HN 0.324 8.346 8.270 -0.234 0.108 0.522 97 V N -3.034 116.513 119.914 -0.613 0.000 2.876 97 V HA 0.199 3.837 4.120 -0.803 0.000 0.312 97 V C -2.170 173.751 176.094 -0.289 0.000 1.085 97 V CA -1.528 60.412 62.300 -0.600 0.000 0.945 97 V CB 3.919 35.376 31.823 -0.611 0.000 1.017 97 V HN -0.325 7.644 8.190 -0.369 0.000 0.428 98 V N 4.513 124.358 119.914 -0.115 0.000 2.841 98 V HA 0.642 4.957 4.120 0.055 -0.162 0.310 98 V C -0.651 175.526 176.094 0.138 0.000 1.090 98 V CA -0.659 61.684 62.300 0.071 0.000 0.930 98 V CB 3.948 35.898 31.823 0.213 0.000 1.014 98 V HN 0.305 8.428 8.190 -0.113 0.000 0.425 99 I N 5.368 126.034 120.570 0.161 0.000 2.466 99 I HA 0.382 4.778 4.170 0.160 -0.130 0.289 99 I C -1.216 174.984 176.117 0.138 0.000 1.026 99 I CA -0.986 60.403 61.300 0.147 0.000 1.078 99 I CB 3.331 41.400 38.000 0.115 0.000 1.249 99 I HN 1.056 9.271 8.210 0.182 0.104 0.429 100 L N 4.916 126.213 121.223 0.123 0.000 2.439 100 L HA 0.177 4.580 4.340 0.105 0.000 0.261 100 L C 1.154 178.058 176.870 0.057 0.000 1.153 100 L CA -0.905 53.993 54.840 0.097 0.000 0.808 100 L CB 1.056 43.172 42.059 0.096 0.000 1.126 100 L HN 0.679 8.988 8.230 0.130 0.000 0.460 101 A N 0.018 122.863 122.820 0.041 0.000 2.019 101 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 101 A C 0.464 178.049 177.584 0.002 0.000 1.164 101 A CA 2.406 54.450 52.037 0.013 0.000 0.644 101 A CB -0.367 18.640 19.000 0.012 0.000 0.805 101 A HN 0.333 8.513 8.150 0.051 0.000 0.449 102 D N -3.926 116.487 120.400 0.021 0.000 2.355 102 D HA -0.115 4.532 4.640 0.010 0.000 0.218 102 D C 0.460 176.776 176.300 0.028 0.000 1.004 102 D CA -0.144 53.870 54.000 0.023 0.000 0.880 102 D CB 0.118 40.942 40.800 0.039 0.000 0.911 102 D HN -0.399 7.960 8.370 0.037 0.033 0.528 103 G N -1.539 107.278 108.800 0.028 0.000 2.157 103 G HA2 -0.401 3.563 3.960 0.006 0.000 0.239 103 G HA3 -0.401 3.584 3.960 0.041 0.000 0.239 103 G C -1.264 173.722 174.900 0.143 0.000 0.982 103 G CA -0.093 45.038 45.100 0.052 0.000 0.650 103 G HN -0.464 7.662 8.290 0.025 0.180 0.527 104 Q N -0.044 119.831 119.800 0.124 0.000 2.332 104 Q HA 0.076 4.622 4.340 0.154 -0.113 0.263 104 Q C -1.055 175.046 176.000 0.168 0.000 0.979 104 Q CA 0.298 56.187 55.803 0.142 0.000 0.885 104 Q CB 0.744 29.551 28.738 0.116 0.000 1.218 104 Q HN -0.177 8.102 8.270 0.096 0.049 0.405 105 I N 2.710 123.399 120.570 0.198 0.000 2.498 105 I HA 0.456 4.885 4.170 0.222 -0.126 0.290 105 I C -0.321 175.947 176.117 0.252 0.000 1.032 105 I CA -3.092 58.353 61.300 0.241 0.000 1.073 105 I CB 1.929 40.115 38.000 0.310 0.000 1.251 105 I HN 0.499 8.678 8.210 0.187 0.144 0.426 106 T N 9.099 123.805 114.554 0.254 0.000 2.793 106 T HA 0.036 4.531 4.350 0.242 0.000 0.289 106 T C -1.736 173.196 174.700 0.387 0.000 0.956 106 T CA 0.549 62.815 62.100 0.275 0.000 1.177 106 T CB -0.689 68.326 68.868 0.244 0.000 0.897 106 T HN 0.342 8.717 8.240 0.224 0.000 0.533 107 P HA -0.245 4.452 4.420 0.292 -0.102 0.262 107 P C -1.476 176.115 177.300 0.485 0.000 1.182 107 P CA 0.372 63.668 63.100 0.326 0.000 0.761 107 P CB 0.254 32.067 31.700 0.188 0.000 0.795 108 F N -0.172 119.861 119.950 0.138 0.000 2.817 108 F HA 0.327 5.010 4.527 0.128 -0.079 0.317 108 F C -2.975 172.854 175.800 0.047 0.000 1.168 108 F CA -1.495 56.579 58.000 0.124 0.000 0.911 108 F CB 1.726 40.824 39.000 0.163 0.000 1.337 108 F HN -0.470 7.957 8.300 0.211 0.000 0.464 109 S N -1.248 114.400 115.700 -0.086 0.000 2.547 109 S HA 0.757 5.076 4.470 -0.500 -0.149 0.281 109 S C -2.270 172.252 174.600 -0.131 0.000 1.118 109 S CA -0.599 57.447 58.200 -0.256 0.000 0.947 109 S CB 3.240 66.365 63.200 -0.124 0.000 1.053 109 S HN 0.640 9.075 8.310 0.209 0.000 0.482 110 L N 5.159 126.246 121.223 -0.227 0.000 2.406 110 L HA 0.843 5.264 4.340 -0.140 -0.165 0.272 110 L C -2.944 173.832 176.870 -0.157 0.000 0.980 110 L CA -0.725 54.001 54.840 -0.189 0.000 0.831 110 L CB 3.888 45.790 42.059 -0.261 0.000 1.253 110 L HN 0.929 8.860 8.230 -0.319 0.108 0.406 111 L N 6.497 127.666 121.223 -0.089 0.000 2.346 111 L HA 0.683 5.108 4.340 -0.055 -0.118 0.274 111 L C -2.234 174.641 176.870 0.009 0.000 1.007 111 L CA -1.564 53.257 54.840 -0.031 0.000 0.818 111 L CB 4.271 46.332 42.059 0.003 0.000 1.284 111 L HN 1.074 9.152 8.230 -0.069 0.111 0.424 112 M N 3.022 122.626 119.600 0.006 0.000 2.253 112 M HA 0.687 5.341 4.480 0.013 -0.166 0.314 112 M C -1.911 174.414 176.300 0.042 0.000 1.019 112 M CA -1.204 54.104 55.300 0.013 0.000 0.932 112 M CB 3.460 36.045 32.600 -0.025 0.000 1.606 112 M HN 0.751 9.034 8.290 -0.012 0.000 0.430 113 A N 2.149 125.013 122.820 0.072 0.000 2.371 113 A HA 0.637 5.112 4.320 0.026 -0.140 0.311 113 A C -2.092 175.509 177.584 0.028 0.000 1.068 113 A CA -2.126 49.946 52.037 0.057 0.000 0.744 113 A CB 3.649 22.716 19.000 0.110 0.000 1.239 113 A HN 1.068 9.267 8.150 0.082 0.000 0.435 114 N N 3.017 121.713 118.700 -0.007 0.000 2.429 114 N HA -0.113 4.781 4.740 -0.007 -0.159 0.271 114 N C 1.149 176.634 175.510 -0.042 0.000 1.272 114 N CA -0.903 52.132 53.050 -0.026 0.000 0.921 114 N CB 0.423 38.881 38.487 -0.048 0.000 1.128 114 N HN 0.291 8.662 8.380 -0.015 0.000 0.481 115 A N 7.260 130.070 122.820 -0.017 0.000 2.125 115 A HA -0.030 4.284 4.320 -0.009 0.000 0.219 115 A C 0.762 178.319 177.584 -0.045 0.000 1.156 115 A CA 2.029 54.056 52.037 -0.017 0.000 0.671 115 A CB -0.138 18.865 19.000 0.006 0.000 0.794 115 A HN 0.618 8.653 8.150 -0.001 0.116 0.459 116 G N -3.469 105.291 108.800 -0.066 0.000 2.683 116 G HA2 0.054 3.982 3.960 -0.052 0.000 0.213 116 G HA3 0.054 3.978 3.960 -0.059 0.000 0.213 116 G C 0.211 174.991 174.900 -0.200 0.000 1.142 116 G CA 0.404 45.454 45.100 -0.083 0.000 0.793 116 G HN -0.155 8.364 8.290 -0.057 -0.263 0.534 117 T N -5.230 109.125 114.554 -0.332 0.000 3.051 117 T HA 0.099 3.740 4.350 -1.181 0.000 0.254 117 T C 1.266 175.580 174.700 -0.643 0.000 0.916 117 T CA -0.712 60.901 62.100 -0.811 0.000 0.894 117 T CB 2.186 70.576 68.868 -0.797 0.000 1.251 117 T HN -0.621 7.480 8.240 -0.232 0.000 0.517 118 G N 2.571 111.198 108.800 -0.287 0.000 2.176 118 G HA2 -0.419 3.498 3.960 -0.072 0.000 0.253 118 G HA3 -0.419 3.463 3.960 -0.129 0.000 0.253 118 G C -0.471 174.370 174.900 -0.098 0.000 0.979 118 G CA -0.083 44.931 45.100 -0.142 0.000 0.641 118 G HN 0.225 8.383 8.290 -0.220 0.000 0.530 119 E N 1.941 122.070 120.200 -0.120 0.000 2.338 119 E HA 0.228 4.564 4.350 -0.022 0.000 0.272 119 E C -2.040 174.544 176.600 -0.025 0.000 1.029 119 E CA -2.727 53.646 56.400 -0.045 0.000 0.872 119 E CB 0.173 29.863 29.700 -0.017 0.000 1.015 119 E HN -0.546 7.627 8.360 -0.204 0.065 0.417 120 P HA 0.103 4.679 4.420 0.000 -0.156 0.275 120 P C -1.276 176.020 177.300 -0.006 0.000 1.227 120 P CA 0.047 63.142 63.100 -0.009 0.000 0.781 120 P CB 0.744 32.432 31.700 -0.019 0.000 0.906 121 L N -2.147 119.074 121.223 -0.004 0.000 2.547 121 L HA 0.298 4.637 4.340 -0.001 0.000 0.218 121 L C -0.199 176.666 176.870 -0.009 0.000 1.048 121 L CA -0.679 54.159 54.840 -0.003 0.000 0.859 121 L CB 0.826 42.886 42.059 0.001 0.000 1.128 121 L HN 0.626 8.856 8.230 -0.001 0.000 0.483 122 L N -1.452 119.763 121.223 -0.014 0.000 2.582 122 L HA 0.602 5.102 4.340 -0.025 -0.174 0.257 122 L C -2.468 174.381 176.870 -0.036 0.000 0.974 122 L CA 0.126 54.952 54.840 -0.024 0.000 0.851 122 L CB 4.643 46.690 42.059 -0.020 0.000 1.424 122 L HN -0.746 7.478 8.230 -0.011 0.000 0.412 123 T N 4.036 118.560 114.554 -0.049 0.000 2.903 123 T HA 0.686 5.134 4.350 -0.078 -0.144 0.299 123 T C -2.143 172.505 174.700 -0.088 0.000 1.093 123 T CA -0.527 61.530 62.100 -0.071 0.000 1.002 123 T CB 2.989 71.816 68.868 -0.068 0.000 1.127 123 T HN 0.510 8.723 8.240 -0.046 0.000 0.488 124 L N 2.503 123.650 121.223 -0.127 0.000 2.362 124 L HA 0.811 5.279 4.340 -0.112 -0.196 0.271 124 L C -1.799 174.922 176.870 -0.249 0.000 1.002 124 L CA -1.482 53.269 54.840 -0.148 0.000 0.818 124 L CB 3.325 45.318 42.059 -0.111 0.000 1.298 124 L HN 0.983 9.014 8.230 -0.148 0.111 0.420 125 V N -0.044 119.725 119.914 -0.242 0.000 2.760 125 V HA 0.529 4.551 4.120 -0.353 -0.113 0.309 125 V C -1.792 174.141 176.094 -0.269 0.000 1.077 125 V CA -1.534 60.604 62.300 -0.270 0.000 0.910 125 V CB 3.445 35.173 31.823 -0.157 0.000 1.008 125 V HN 0.569 8.547 8.190 -0.175 0.107 0.424 126 C N 5.166 124.279 119.300 -0.311 0.000 2.455 126 C HA 0.392 4.799 4.460 -0.089 0.000 0.320 126 C C -0.295 174.681 174.990 -0.024 0.000 1.226 126 C CA -2.008 56.920 59.018 -0.149 0.000 1.569 126 C CB 1.771 29.419 27.740 -0.153 0.000 2.200 126 C HN 0.717 8.720 8.230 -0.379 0.000 0.491 127 S N 6.583 122.297 115.700 0.022 0.000 2.847 127 S HA 0.084 4.582 4.470 0.047 0.000 0.254 127 S C -0.050 174.592 174.600 0.070 0.000 1.039 127 S CA -0.185 58.039 58.200 0.040 0.000 1.113 127 S CB 0.868 64.073 63.200 0.010 0.000 1.092 127 S HN 0.763 9.084 8.310 0.017 0.000 0.620 128 G N 0.876 109.738 108.800 0.103 0.000 2.977 128 G HA2 -0.187 3.959 3.960 0.137 0.000 0.211 128 G HA3 -0.187 3.830 3.960 0.095 0.000 0.211 128 G C -2.001 172.980 174.900 0.134 0.000 0.994 128 G CA 0.503 45.673 45.100 0.118 0.000 0.795 128 G HN -0.607 7.754 8.290 0.119 0.000 0.518 129 S N -0.269 115.511 115.700 0.133 0.000 2.565 129 S HA 0.216 4.992 4.470 0.195 -0.190 0.269 129 S C -1.252 173.460 174.600 0.186 0.000 1.153 129 S CA -1.769 56.530 58.200 0.165 0.000 0.835 129 S CB 1.439 64.718 63.200 0.131 0.000 1.122 129 S HN -0.767 7.607 8.310 0.106 0.000 0.462 130 W N 4.637 125.965 121.300 0.046 0.000 2.231 130 W HA 0.057 4.737 4.660 0.035 0.000 0.341 130 W C -2.128 174.398 176.519 0.012 0.000 1.298 130 W CA -0.502 56.859 57.345 0.028 0.000 1.266 130 W CB 0.075 29.545 29.460 0.016 0.000 1.172 130 W HN -0.058 8.359 8.180 0.394 0.000 0.568 131 P HA 0.192 4.261 4.420 -0.585 0.000 0.287 131 P C -1.659 175.438 177.300 -0.339 0.000 1.296 131 P CA -1.637 60.910 63.100 -0.921 0.000 0.811 131 P CB 2.112 32.866 31.700 -1.577 0.000 1.211 132 L N -1.142 119.964 121.223 -0.195 0.000 2.473 132 L HA 0.055 4.442 4.340 -0.109 -0.113 0.268 132 L C 0.326 177.104 176.870 -0.154 0.000 1.215 132 L CA 0.571 55.342 54.840 -0.116 0.000 0.823 132 L CB 0.820 42.868 42.059 -0.018 0.000 1.099 132 L HN 0.021 8.137 8.230 -0.190 0.000 0.483 133 D N 1.150 121.471 120.400 -0.132 0.000 2.317 133 D HA 0.133 4.699 4.640 -0.124 0.000 0.234 133 D C -1.441 174.801 176.300 -0.098 0.000 1.112 133 D CA -0.863 53.067 54.000 -0.116 0.000 0.840 133 D CB 1.932 42.671 40.800 -0.101 0.000 1.078 133 D HN 0.342 8.522 8.370 -0.136 0.109 0.486 134 Q N 5.551 125.301 119.800 -0.083 0.000 2.293 134 Q HA 0.174 4.617 4.340 -0.062 -0.141 0.251 134 Q C -0.421 175.544 176.000 -0.058 0.000 0.930 134 Q CA 0.476 56.241 55.803 -0.064 0.000 0.893 134 Q CB 1.422 30.129 28.738 -0.053 0.000 1.215 134 Q HN 0.454 8.671 8.270 -0.089 0.000 0.425 135 T N 4.750 119.272 114.554 -0.053 0.000 2.916 135 T HA 0.267 4.592 4.350 -0.041 0.000 0.305 135 T C -2.190 172.488 174.700 -0.036 0.000 1.119 135 T CA -1.549 60.524 62.100 -0.045 0.000 1.008 135 T CB 2.168 71.007 68.868 -0.049 0.000 1.129 135 T HN 0.700 8.908 8.240 -0.054 0.000 0.480 136 L N 8.230 129.436 121.223 -0.028 0.000 2.416 136 L HA -0.106 4.337 4.340 -0.020 -0.115 0.272 136 L C 1.481 178.338 176.870 -0.022 0.000 1.161 136 L CA 0.654 55.481 54.840 -0.022 0.000 0.845 136 L CB -1.137 40.913 42.059 -0.016 0.000 1.119 136 L HN 0.482 8.695 8.230 -0.028 0.000 0.464 137 A N 6.032 128.840 122.820 -0.019 0.000 5.101 137 A HA -0.534 3.767 4.320 -0.018 0.009 0.360 137 A C 0.378 177.945 177.584 -0.028 0.000 1.612 137 A CA 3.076 55.102 52.037 -0.020 0.000 0.689 137 A CB -1.302 17.690 19.000 -0.014 0.000 1.522 137 A HN 0.856 8.888 8.150 -0.016 0.109 0.416 138 R N -1.757 118.726 120.500 -0.029 0.000 2.592 138 R HA 0.177 4.493 4.340 -0.041 0.000 0.439 138 R C 0.955 177.235 176.300 -0.033 0.000 0.995 138 R CA -0.484 55.595 56.100 -0.035 0.000 1.141 138 R CB -0.089 30.190 30.300 -0.035 0.000 1.495 138 R HN 0.092 8.347 8.270 -0.024 0.000 0.579 139 D N 2.006 122.388 120.400 -0.030 0.000 2.265 139 D HA -0.210 4.416 4.640 -0.024 0.000 0.208 139 D C 0.821 177.103 176.300 -0.030 0.000 0.977 139 D CA 3.247 57.231 54.000 -0.027 0.000 0.871 139 D CB 0.220 41.006 40.800 -0.024 0.000 0.925 139 D HN 0.176 8.529 8.370 -0.029 0.000 0.485 140 T N -3.243 111.289 114.554 -0.037 0.000 3.145 140 T HA 0.027 4.357 4.350 -0.033 0.000 0.281 140 T C -0.792 173.882 174.700 -0.043 0.000 1.003 140 T CA -0.397 61.679 62.100 -0.039 0.000 0.901 140 T CB 0.608 69.450 68.868 -0.043 0.000 1.112 140 T HN -0.760 7.429 8.240 -0.040 0.027 0.535 141 R N 1.661 122.135 120.500 -0.043 0.000 2.629 141 R HA 0.515 4.827 4.340 -0.047 0.000 0.277 141 R C -2.385 173.892 176.300 -0.038 0.000 1.637 141 R CA -2.977 53.095 56.100 -0.047 0.000 1.663 141 R CB 0.301 30.565 30.300 -0.060 0.000 1.228 141 R HN -0.170 7.959 8.270 -0.040 0.117 0.632 142 P HA 0.000 4.404 4.420 -0.026 0.000 0.216 142 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 142 P CB 0.000 31.686 31.700 -0.023 0.000 0.726