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 1ys5_12_A DATA FIRST_RESID 1 DATA SEQUENCE MQSHSALTAF QTEQIQDSEH SGKMVAKRQF RIGDIAGEHT SFDKLPEGGR DATA SEQUENCE ATYRGTAFGS DDAGGKLTYT IDFAAKQGNG KIEHLKSPEL NVDLAAADIK DATA SEQUENCE PDGKRHAVIS GSVLYNQAEK GSYSLGIFGG KAQEVAGSAE VKTVNGIRHI DATA SEQUENCE GLAAKQ 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 Q N 0.920 120.717 119.800 -0.005 0.000 2.378 2 Q HA 0.843 5.168 4.340 -0.026 0.000 0.262 2 Q C -2.080 173.924 176.000 0.007 0.000 0.978 2 Q CA -0.743 55.051 55.803 -0.016 0.000 0.918 2 Q CB 3.471 32.191 28.738 -0.030 0.000 1.415 2 Q HN 0.854 9.125 8.270 0.003 0.000 0.409 3 S N 0.836 116.547 115.700 0.019 0.000 2.622 3 S HA 0.592 5.145 4.470 0.138 0.000 0.275 3 S C -1.683 173.022 174.600 0.176 0.000 1.112 3 S CA -0.813 57.446 58.200 0.097 0.000 0.837 3 S CB 1.566 64.807 63.200 0.068 0.000 1.082 3 S HN 0.775 9.078 8.310 -0.012 0.000 0.456 4 H N 0.210 119.281 119.070 0.001 0.000 3.005 4 H HA 0.630 5.187 4.556 0.002 0.000 0.311 4 H C -2.393 172.936 175.328 0.002 0.000 1.366 4 H CA -0.701 55.348 56.048 0.002 0.000 1.210 4 H CB 1.804 31.567 29.762 0.002 0.000 1.894 4 H HN 0.701 9.176 8.280 0.324 0.000 0.520 5 S N 0.820 116.457 115.700 -0.104 0.000 2.578 5 S HA 0.559 4.836 4.470 -0.322 0.000 0.285 5 S C -2.108 172.437 174.600 -0.093 0.000 1.126 5 S CA 0.123 58.219 58.200 -0.174 0.000 0.878 5 S CB 1.233 64.376 63.200 -0.095 0.000 1.091 5 S HN 0.940 9.248 8.310 -0.002 0.000 0.450 6 A N 3.870 126.633 122.820 -0.095 0.000 2.495 6 A HA 0.494 4.794 4.320 -0.032 0.000 0.297 6 A C -2.426 175.132 177.584 -0.044 0.000 1.036 6 A CA -0.292 51.716 52.037 -0.048 0.000 0.982 6 A CB 0.910 19.894 19.000 -0.028 0.000 1.476 6 A HN 0.347 8.419 8.150 -0.129 0.000 0.393 7 L N 3.107 124.312 121.223 -0.031 0.000 2.580 7 L HA 0.385 4.714 4.340 -0.019 0.000 0.266 7 L C -1.744 175.121 176.870 -0.008 0.000 0.955 7 L CA 1.057 55.885 54.840 -0.021 0.000 0.886 7 L CB 1.585 43.627 42.059 -0.029 0.000 1.263 7 L HN 0.073 8.287 8.230 -0.026 0.000 0.406 8 T N 5.407 119.963 114.554 0.003 0.000 3.393 8 T HA 0.371 4.734 4.350 0.022 0.000 0.359 8 T C -1.783 172.933 174.700 0.027 0.000 1.380 8 T CA 0.478 62.588 62.100 0.017 0.000 1.132 8 T CB 1.043 69.919 68.868 0.013 0.000 1.284 8 T HN -0.030 8.210 8.240 0.001 0.000 0.477 9 A N 4.098 126.951 122.820 0.055 0.000 2.580 9 A HA 0.605 4.952 4.320 0.046 0.000 0.301 9 A C -2.593 175.077 177.584 0.144 0.000 1.054 9 A CA -0.407 51.663 52.037 0.056 0.000 0.751 9 A CB 1.174 20.178 19.000 0.006 0.000 1.275 9 A HN 0.496 8.692 8.150 0.076 0.000 0.403 10 F N 1.496 121.420 119.950 -0.043 0.000 2.669 10 F HA 0.083 4.573 4.527 -0.061 0.000 0.315 10 F C -2.483 173.289 175.800 -0.047 0.000 1.109 10 F CA 0.717 58.689 58.000 -0.048 0.000 1.028 10 F CB 1.689 40.669 39.000 -0.034 0.000 1.287 10 F HN -0.188 8.167 8.300 0.091 0.000 0.452 11 Q N 5.279 124.614 119.800 -0.774 0.000 2.443 11 Q HA 0.205 4.411 4.340 -0.223 0.000 0.258 11 Q C -2.655 173.008 176.000 -0.561 0.000 0.967 11 Q CA 0.516 56.050 55.803 -0.449 0.000 0.951 11 Q CB 2.827 31.437 28.738 -0.213 0.000 1.459 11 Q HN 0.301 7.796 8.270 -1.291 0.000 0.415 12 T N 1.115 115.482 114.554 -0.312 0.000 2.676 12 T HA 0.082 4.343 4.350 -0.148 0.000 0.308 12 T C -1.698 173.000 174.700 -0.002 0.000 1.740 12 T CA -0.519 61.480 62.100 -0.168 0.000 0.982 12 T CB 1.436 70.178 68.868 -0.211 0.000 1.724 12 T HN -0.079 8.072 8.240 -0.148 0.000 0.497 13 E N 2.279 122.512 120.200 0.056 0.000 2.127 13 E HA -0.055 4.325 4.350 0.050 0.000 0.295 13 E C -1.270 175.433 176.600 0.171 0.000 1.155 13 E CA 1.232 57.690 56.400 0.097 0.000 1.201 13 E CB -2.234 27.526 29.700 0.100 0.000 1.083 13 E HN 0.348 8.734 8.360 0.044 0.000 0.472 14 Q N 1.331 121.232 119.800 0.168 0.000 2.633 14 Q HA 0.202 4.667 4.340 0.209 0.000 0.292 14 Q C -1.666 174.427 176.000 0.155 0.000 1.089 14 Q CA -1.470 54.453 55.803 0.199 0.000 0.811 14 Q CB 2.988 31.893 28.738 0.278 0.000 1.472 14 Q HN 0.152 8.456 8.270 0.138 0.049 0.464 15 I N -5.027 115.622 120.570 0.132 0.000 9.134 15 I HA -0.380 3.839 4.170 0.081 0.000 0.127 15 I C -0.963 175.223 176.117 0.115 0.000 1.824 15 I CA 1.836 63.199 61.300 0.105 0.000 2.098 15 I CB -0.505 37.554 38.000 0.099 0.000 3.884 15 I HN 0.317 8.605 8.210 0.130 0.000 0.188 16 Q N -2.017 117.848 119.800 0.108 0.000 2.330 16 Q HA 0.113 4.581 4.340 0.213 0.000 0.290 16 Q C -2.062 173.979 176.000 0.068 0.000 0.805 16 Q CA 0.232 56.104 55.803 0.115 0.000 1.054 16 Q CB 0.616 29.388 28.738 0.056 0.000 1.367 16 Q HN 0.264 8.586 8.270 0.087 0.000 0.387 17 D N -0.480 119.994 120.400 0.124 0.000 2.334 17 D HA -0.092 4.574 4.640 0.042 0.000 0.095 17 D C 0.507 176.881 176.300 0.123 0.000 1.492 17 D CA 0.815 54.863 54.000 0.081 0.000 1.287 17 D CB 0.152 40.975 40.800 0.039 0.000 2.525 17 D HN -0.324 8.146 8.370 0.166 0.000 0.221 18 S N 1.203 116.963 115.700 0.100 0.000 2.459 18 S HA -0.276 4.242 4.470 0.080 0.000 0.204 18 S C 1.626 176.293 174.600 0.113 0.000 1.102 18 S CA 2.733 60.990 58.200 0.094 0.000 1.258 18 S CB 0.064 63.310 63.200 0.076 0.000 1.033 18 S HN -0.076 8.280 8.310 0.076 0.000 0.398 19 E N 0.248 120.523 120.200 0.126 0.000 2.455 19 E HA -0.275 4.325 4.350 0.088 -0.197 0.202 19 E C 1.623 178.259 176.600 0.060 0.000 1.045 19 E CA 2.651 59.118 56.400 0.112 0.000 0.872 19 E CB -0.785 29.019 29.700 0.173 0.000 0.792 19 E HN 0.476 8.917 8.360 0.134 0.000 0.542 20 H N 0.313 119.415 119.070 0.052 0.000 2.362 20 H HA -0.433 4.148 4.556 0.041 0.000 0.294 20 H C 1.982 177.328 175.328 0.030 0.000 1.113 20 H CA 4.025 60.096 56.048 0.039 0.000 1.253 20 H CB 0.019 29.799 29.762 0.030 0.000 1.363 20 H HN 0.181 8.498 8.280 0.198 0.082 0.494 21 S N 0.053 115.662 115.700 -0.152 0.000 2.393 21 S HA -0.461 3.938 4.470 -0.119 0.000 0.235 21 S C 1.638 176.138 174.600 -0.167 0.000 1.061 21 S CA 3.416 61.541 58.200 -0.126 0.000 1.129 21 S CB -0.434 62.756 63.200 -0.017 0.000 1.011 21 S HN -0.477 7.846 8.310 0.034 0.008 0.436 22 G N -0.420 108.309 108.800 -0.119 0.000 2.394 22 G HA2 -0.202 3.735 3.960 -0.092 0.000 0.214 22 G HA3 -0.202 3.787 3.960 -0.080 -0.078 0.214 22 G C 0.530 175.357 174.900 -0.122 0.000 1.176 22 G CA 0.589 45.628 45.100 -0.102 0.000 0.786 22 G HN -0.446 7.913 8.290 -0.078 -0.115 0.533 23 K N 1.906 122.226 120.400 -0.133 0.000 2.089 23 K HA -0.301 4.003 4.320 -0.027 0.000 0.210 23 K C 0.343 176.866 176.600 -0.129 0.000 1.048 23 K CA 1.504 57.734 56.287 -0.095 0.000 0.926 23 K CB 0.352 32.827 32.500 -0.042 0.000 0.714 23 K HN -0.152 7.926 8.250 -0.112 0.105 0.448 24 M N -2.979 116.444 119.600 -0.295 0.000 2.450 24 M HA -0.333 3.995 4.480 -0.252 0.000 0.192 24 M C -0.436 175.857 176.300 -0.012 0.000 0.753 24 M CA 0.492 55.686 55.300 -0.177 0.000 0.532 24 M CB -1.633 30.921 32.600 -0.076 0.000 1.263 24 M HN -0.134 7.833 8.290 -0.511 0.017 0.885 25 V N -1.830 118.166 119.914 0.136 0.000 0.614 25 V HA -0.637 3.784 4.120 0.501 0.000 0.092 25 V C -0.628 175.555 176.094 0.148 0.000 1.640 25 V CA 3.908 66.391 62.300 0.304 0.000 3.331 25 V CB -1.109 30.843 31.823 0.215 0.000 0.607 25 V HN 0.327 8.444 8.190 -0.121 0.000 0.622 26 A N -2.019 120.852 122.820 0.084 0.000 1.815 26 A HA -0.440 3.912 4.320 0.053 0.000 0.239 26 A C -0.934 176.674 177.584 0.039 0.000 1.327 26 A CA 0.260 52.329 52.037 0.054 0.000 0.710 26 A CB -0.809 18.214 19.000 0.037 0.000 1.192 26 A HN -0.102 8.034 8.150 0.077 0.060 0.255 27 K N 1.855 122.278 120.400 0.038 0.000 2.149 27 K HA -0.052 4.278 4.320 0.017 0.000 0.245 27 K C 0.224 176.820 176.600 -0.007 0.000 1.024 27 K CA -0.523 55.776 56.287 0.021 0.000 0.899 27 K CB 1.206 33.724 32.500 0.029 0.000 1.038 27 K HN 0.117 8.397 8.250 0.049 0.000 0.496 28 R N -1.053 119.433 120.500 -0.023 0.000 2.827 28 R HA -0.250 4.036 4.340 -0.089 0.000 0.269 28 R C 1.114 177.363 176.300 -0.085 0.000 1.048 28 R CA 1.371 57.434 56.100 -0.062 0.000 1.173 28 R CB 0.222 30.492 30.300 -0.050 0.000 1.070 28 R HN 0.009 8.272 8.270 -0.011 0.000 0.498 29 Q N -2.055 117.636 119.800 -0.182 0.000 2.070 29 Q HA -0.405 3.688 4.340 -0.410 0.000 0.177 29 Q C -0.181 175.454 176.000 -0.609 0.000 2.921 29 Q CA 2.366 57.981 55.803 -0.313 0.000 0.206 29 Q CB -0.896 27.787 28.738 -0.092 0.000 0.258 29 Q HN 0.603 8.757 8.270 -0.194 0.000 0.373 30 F N -4.278 115.667 119.950 -0.008 0.000 1.781 30 F HA 0.091 4.620 4.527 0.003 0.000 0.267 30 F C -0.451 175.354 175.800 0.008 0.000 1.142 30 F CA 0.615 58.616 58.000 0.002 0.000 1.284 30 F CB 1.738 40.743 39.000 0.007 0.000 1.728 30 F HN -0.081 8.177 8.300 0.038 0.065 0.437 31 R N 0.613 121.253 120.500 0.233 0.000 2.994 31 R HA -0.280 4.130 4.340 0.117 0.000 0.267 31 R C -1.386 174.990 176.300 0.128 0.000 0.914 31 R CA 0.114 56.298 56.100 0.139 0.000 0.668 31 R CB -1.800 28.554 30.300 0.090 0.000 1.524 31 R HN -0.048 8.384 8.270 0.269 0.000 0.478 32 I N 0.602 121.232 120.570 0.101 0.000 2.906 32 I HA -0.383 3.797 4.170 0.017 0.000 0.302 32 I C 0.178 176.312 176.117 0.027 0.000 1.220 32 I CA 1.631 62.945 61.300 0.024 0.000 1.441 32 I CB 0.111 38.087 38.000 -0.040 0.000 1.336 32 I HN -0.040 8.239 8.210 0.115 0.000 0.565 33 G N 6.475 115.289 108.800 0.022 0.000 2.403 33 G HA2 -0.172 3.797 3.960 0.013 0.000 0.223 33 G HA3 -0.172 3.806 3.960 0.029 0.000 0.223 33 G C -0.841 174.074 174.900 0.026 0.000 1.287 33 G CA -0.380 44.734 45.100 0.023 0.000 0.982 33 G HN -0.065 8.237 8.290 0.020 0.000 0.471 34 D N 2.732 123.148 120.400 0.027 0.000 2.841 34 D HA 0.022 4.673 4.640 0.018 0.000 0.244 34 D C -0.453 175.865 176.300 0.030 0.000 1.228 34 D CA 0.506 54.520 54.000 0.023 0.000 0.872 34 D CB -1.811 39.001 40.800 0.019 0.000 1.082 34 D HN 0.070 8.455 8.370 0.026 0.000 0.457 35 I N -4.755 115.841 120.570 0.043 0.000 2.612 35 I HA 0.327 4.525 4.170 0.046 0.000 0.295 35 I C -0.784 175.361 176.117 0.046 0.000 1.011 35 I CA -0.737 60.597 61.300 0.056 0.000 1.326 35 I CB 1.124 39.181 38.000 0.096 0.000 1.427 35 I HN -0.360 7.773 8.210 0.043 0.103 0.537 36 A N 4.894 127.738 122.820 0.039 0.000 3.533 36 A HA 0.237 4.570 4.320 0.021 0.000 0.189 36 A C 0.887 178.477 177.584 0.011 0.000 1.339 36 A CA -0.887 51.163 52.037 0.021 0.000 1.552 36 A CB 1.083 20.088 19.000 0.008 0.000 1.591 36 A HN -0.033 8.141 8.150 0.040 0.000 0.603 37 G N -1.343 107.445 108.800 -0.019 0.000 2.459 37 G HA2 -0.358 3.664 3.960 -0.125 0.000 0.217 37 G HA3 -0.358 3.571 3.960 -0.051 0.000 0.217 37 G C 0.625 175.416 174.900 -0.181 0.000 1.183 37 G CA 1.500 46.546 45.100 -0.090 0.000 0.776 37 G HN 0.067 8.354 8.290 -0.006 0.000 0.552 38 E N 0.105 120.286 120.200 -0.032 0.000 3.414 38 E HA -0.642 3.755 4.350 0.078 0.000 0.386 38 E C 0.558 177.224 176.600 0.110 0.000 1.447 38 E CA 2.969 59.395 56.400 0.043 0.000 1.430 38 E CB -1.583 28.191 29.700 0.123 0.000 1.533 38 E HN 0.540 9.326 8.360 0.008 -0.421 0.423 39 H N -0.902 118.324 119.070 0.260 0.000 2.428 39 H HA -0.143 4.658 4.556 0.409 0.000 0.296 39 H C 1.994 177.604 175.328 0.469 0.000 1.062 39 H CA 2.648 58.926 56.048 0.384 0.000 1.350 39 H CB -0.218 29.695 29.762 0.251 0.000 1.403 39 H HN -0.088 8.050 8.280 -0.237 0.000 0.533 40 T N 0.240 114.670 114.554 -0.208 0.000 2.770 40 T HA -0.274 4.210 4.350 0.223 0.000 0.263 40 T C 1.443 176.200 174.700 0.094 0.000 1.039 40 T CA 3.358 65.494 62.100 0.059 0.000 1.142 40 T CB -0.314 68.569 68.868 0.024 0.000 0.868 40 T HN -0.576 7.061 8.240 -0.971 0.020 0.435 41 S N 1.751 117.498 115.700 0.078 0.000 2.354 41 S HA -0.340 4.192 4.470 0.104 0.000 0.219 41 S C 1.911 176.545 174.600 0.057 0.000 1.035 41 S CA 3.277 61.532 58.200 0.092 0.000 1.037 41 S CB -0.197 63.050 63.200 0.080 0.000 0.956 41 S HN -0.103 8.204 8.310 -0.006 0.000 0.428 42 F N -0.306 119.664 119.950 0.034 0.000 2.202 42 F HA -0.199 4.364 4.527 0.060 0.000 0.301 42 F C 1.422 177.268 175.800 0.078 0.000 1.082 42 F CA 1.424 59.460 58.000 0.059 0.000 1.313 42 F CB -0.186 38.849 39.000 0.058 0.000 1.024 42 F HN 0.136 8.710 8.300 0.457 0.000 0.495 43 D N -0.006 119.626 120.400 -1.280 0.000 2.133 43 D HA -0.259 3.357 4.640 -1.706 0.000 0.195 43 D C 0.552 176.574 176.300 -0.463 0.000 0.997 43 D CA 2.356 55.702 54.000 -1.091 0.000 0.840 43 D CB 0.619 41.115 40.800 -0.507 0.000 0.947 43 D HN -0.307 7.570 8.370 -0.775 0.028 0.452 44 K N -7.123 113.134 120.400 -0.239 0.000 3.487 44 K HA 0.031 4.328 4.320 -0.038 0.000 0.121 44 K C -1.889 174.699 176.600 -0.019 0.000 0.968 44 K CA -0.035 56.202 56.287 -0.085 0.000 0.907 44 K CB -1.094 31.362 32.500 -0.073 0.000 0.678 44 K HN -0.662 7.445 8.250 -0.218 0.012 0.367 45 L N 1.226 122.441 121.223 -0.014 0.000 2.408 45 L HA 0.671 5.053 4.340 0.069 0.000 0.268 45 L C -2.732 174.088 176.870 -0.082 0.000 0.986 45 L CA -2.778 52.097 54.840 0.058 0.000 0.820 45 L CB 2.896 45.087 42.059 0.221 0.000 1.303 45 L HN 0.407 8.609 8.230 -0.046 0.000 0.411 46 P HA 0.277 4.532 4.420 -0.529 -0.152 0.274 46 P C 0.207 177.239 177.300 -0.448 0.000 1.256 46 P CA -1.004 61.791 63.100 -0.508 0.000 0.795 46 P CB 0.550 31.848 31.700 -0.670 0.000 1.038 47 E N -1.818 118.161 120.200 -0.368 0.000 2.545 47 E HA 0.008 4.291 4.350 -0.111 0.000 0.271 47 E C -0.229 176.183 176.600 -0.313 0.000 1.508 47 E CA -0.950 55.308 56.400 -0.236 0.000 1.774 47 E CB -1.770 27.841 29.700 -0.148 0.000 1.460 47 E HN -0.062 8.062 8.360 -0.393 0.000 0.449 48 G N 0.117 108.498 108.800 -0.698 0.000 2.665 48 G HA2 -0.085 3.662 3.960 -0.354 0.000 0.266 48 G HA3 -0.085 3.265 3.960 -1.016 0.000 0.266 48 G C -0.335 174.537 174.900 -0.046 0.000 1.267 48 G CA -0.708 44.044 45.100 -0.581 0.000 0.969 48 G HN -0.680 6.793 8.290 -1.195 0.100 0.524 49 G N -4.741 104.122 108.800 0.104 0.000 2.939 49 G HA2 0.094 4.132 3.960 0.129 0.000 0.216 49 G HA3 0.094 4.103 3.960 0.082 0.000 0.216 49 G C -1.163 173.867 174.900 0.216 0.000 1.125 49 G CA 0.105 45.298 45.100 0.154 0.000 0.766 49 G HN 0.250 8.555 8.290 0.025 0.000 0.541 50 R N -3.345 117.370 120.500 0.359 0.000 3.107 50 R HA 0.114 4.627 4.340 0.122 -0.100 0.251 50 R C -1.774 174.716 176.300 0.317 0.000 1.818 50 R CA -1.114 55.144 56.100 0.263 0.000 1.228 50 R CB -0.122 30.318 30.300 0.234 0.000 1.459 50 R HN -0.702 7.899 8.270 0.552 0.000 0.520 51 A N 3.836 126.600 122.820 -0.094 0.000 2.351 51 A HA 0.135 4.502 4.320 0.078 0.000 0.257 51 A C 0.377 177.998 177.584 0.062 0.000 1.087 51 A CA -0.834 51.041 52.037 -0.270 0.000 0.798 51 A CB 1.348 19.730 19.000 -1.030 0.000 1.033 51 A HN 0.493 8.332 8.150 -0.338 0.108 0.488 52 T N 3.252 117.866 114.554 0.101 0.000 4.320 52 T HA -0.077 4.133 4.350 -0.233 0.000 0.221 52 T C -0.703 174.125 174.700 0.213 0.000 0.896 52 T CA -0.245 61.855 62.100 0.000 0.000 0.928 52 T CB -1.931 66.877 68.868 -0.101 0.000 1.369 52 T HN 0.383 8.679 8.240 0.093 0.000 0.836 53 Y N 5.818 126.161 120.300 0.072 0.000 2.603 53 Y HA -0.059 4.518 4.550 0.045 0.000 0.341 53 Y C -0.894 175.091 175.900 0.142 0.000 1.272 53 Y CA -1.799 56.355 58.100 0.091 0.000 1.891 53 Y CB -2.535 35.985 38.460 0.100 0.000 1.910 53 Y HN 0.032 8.514 8.280 0.465 0.077 0.432 54 R N 2.403 123.025 120.500 0.205 0.000 2.210 54 R HA 0.137 4.622 4.340 0.243 0.000 0.338 54 R C -0.780 175.599 176.300 0.132 0.000 1.062 54 R CA -0.802 55.398 56.100 0.167 0.000 0.902 54 R CB -0.365 29.976 30.300 0.068 0.000 1.050 54 R HN 0.049 8.345 8.270 0.129 0.051 0.461 55 G N 3.224 112.118 108.800 0.156 0.000 2.682 55 G HA2 0.657 4.682 3.960 0.108 0.000 0.303 55 G HA3 0.657 4.755 3.960 0.137 -0.056 0.303 55 G C -2.655 172.335 174.900 0.150 0.000 1.341 55 G CA 0.179 45.360 45.100 0.135 0.000 0.784 55 G HN -0.165 8.237 8.290 0.187 0.000 0.497 56 T N 0.051 114.702 114.554 0.161 0.000 2.885 56 T HA 0.351 4.804 4.350 0.172 0.000 0.285 56 T C -2.284 172.547 174.700 0.219 0.000 1.019 56 T CA -2.091 60.121 62.100 0.187 0.000 1.010 56 T CB 2.294 71.272 68.868 0.183 0.000 1.022 56 T HN 0.731 9.067 8.240 0.160 0.000 0.466 57 A N 7.392 130.329 122.820 0.195 0.000 2.923 57 A HA 0.669 5.209 4.320 0.110 -0.154 0.343 57 A C -2.070 175.590 177.584 0.126 0.000 1.199 57 A CA -2.189 49.929 52.037 0.136 0.000 0.878 57 A CB 0.572 19.639 19.000 0.112 0.000 1.104 57 A HN 0.753 8.921 8.150 0.186 0.094 0.483 58 F N 1.382 121.378 119.950 0.077 0.000 2.427 58 F HA 0.334 4.900 4.527 0.066 0.000 0.352 58 F C -1.198 174.645 175.800 0.071 0.000 1.100 58 F CA -1.809 56.232 58.000 0.067 0.000 1.191 58 F CB 1.782 40.816 39.000 0.055 0.000 1.128 58 F HN 0.188 8.594 8.300 0.176 0.000 0.533 59 G N 2.350 111.211 108.800 0.100 0.000 2.616 59 G HA2 -0.093 3.827 3.960 -0.066 0.000 0.268 59 G HA3 -0.093 3.903 3.960 0.061 0.000 0.268 59 G C 0.663 175.608 174.900 0.075 0.000 1.213 59 G CA -1.177 43.935 45.100 0.019 0.000 0.926 59 G HN -0.022 8.389 8.290 0.201 0.000 0.523 60 S N -0.281 115.458 115.700 0.066 0.000 2.419 60 S HA -0.278 4.310 4.470 0.196 0.000 0.235 60 S C 0.207 174.903 174.600 0.159 0.000 1.019 60 S CA 2.882 61.179 58.200 0.161 0.000 0.982 60 S CB 0.017 63.337 63.200 0.200 0.000 0.789 60 S HN -0.107 8.211 8.310 0.013 0.000 0.490 61 D N -2.177 118.298 120.400 0.125 0.000 2.431 61 D HA 0.088 4.791 4.640 0.104 0.000 0.213 61 D C -0.902 175.472 176.300 0.124 0.000 1.130 61 D CA -0.585 53.480 54.000 0.108 0.000 0.834 61 D CB 0.332 41.177 40.800 0.075 0.000 0.985 61 D HN -0.600 7.787 8.370 0.103 0.044 0.504 62 D N -3.571 116.940 120.400 0.184 0.000 3.067 62 D HA -0.390 4.558 4.640 0.294 -0.132 0.216 62 D C -0.813 175.573 176.300 0.143 0.000 1.162 62 D CA 1.399 55.519 54.000 0.201 0.000 0.960 62 D CB -0.998 39.895 40.800 0.154 0.000 1.129 62 D HN 0.173 8.489 8.370 0.231 0.192 0.408 63 A N -1.056 121.831 122.820 0.112 0.000 3.029 63 A HA 0.027 4.398 4.320 0.085 0.000 0.251 63 A C -0.785 176.855 177.584 0.093 0.000 1.749 63 A CA -0.014 52.077 52.037 0.090 0.000 1.386 63 A CB -1.407 17.636 19.000 0.072 0.000 1.043 63 A HN 0.085 8.187 8.150 0.108 0.113 0.638 64 G N -0.911 107.959 108.800 0.116 0.000 2.568 64 G HA2 0.599 4.610 3.960 0.086 0.000 0.313 64 G HA3 0.599 4.823 3.960 0.140 -0.180 0.313 64 G C -1.681 173.291 174.900 0.119 0.000 1.227 64 G CA -1.451 43.717 45.100 0.114 0.000 0.979 64 G HN -0.420 7.875 8.290 0.134 0.075 0.486 65 G N -2.409 106.454 108.800 0.105 0.000 2.531 65 G HA2 0.702 4.794 3.960 0.112 0.000 0.313 65 G HA3 0.702 4.699 3.960 0.063 0.000 0.313 65 G C -2.044 172.941 174.900 0.142 0.000 1.238 65 G CA -1.500 43.662 45.100 0.103 0.000 0.994 65 G HN -0.101 8.244 8.290 0.093 0.000 0.493 66 K N -1.581 118.917 120.400 0.163 0.000 2.221 66 K HA 0.279 4.701 4.320 0.170 0.000 0.258 66 K C -1.650 175.035 176.600 0.142 0.000 0.944 66 K CA -1.170 55.226 56.287 0.182 0.000 0.823 66 K CB 3.242 35.888 32.500 0.244 0.000 1.113 66 K HN 0.390 8.722 8.250 0.136 0.000 0.431 67 L N 5.086 126.399 121.223 0.150 0.000 2.325 67 L HA 0.197 4.600 4.340 0.105 0.000 0.284 67 L C -1.105 175.859 176.870 0.156 0.000 1.089 67 L CA -0.430 54.496 54.840 0.144 0.000 0.836 67 L CB 0.807 42.975 42.059 0.183 0.000 1.184 67 L HN 0.613 8.820 8.230 0.162 0.121 0.444 68 T N 10.313 124.926 114.554 0.099 0.000 2.907 68 T HA 0.059 4.499 4.350 0.150 0.000 0.298 68 T C -1.366 173.380 174.700 0.076 0.000 1.017 68 T CA 0.158 62.299 62.100 0.068 0.000 1.118 68 T CB 0.738 69.577 68.868 -0.049 0.000 0.948 68 T HN -0.238 8.033 8.240 0.052 0.000 0.531 69 Y N 1.372 121.709 120.300 0.063 0.000 2.436 69 Y HA -0.047 4.667 4.550 0.093 -0.108 0.336 69 Y C -0.600 175.282 175.900 -0.029 0.000 1.049 69 Y CA -0.324 57.806 58.100 0.050 0.000 1.294 69 Y CB 0.094 38.599 38.460 0.076 0.000 1.179 69 Y HN -0.071 8.335 8.280 0.210 0.000 0.520 70 T N 4.267 118.768 114.554 -0.088 0.000 3.523 70 T HA 0.273 4.523 4.350 -0.167 0.000 0.265 70 T C -2.173 172.390 174.700 -0.229 0.000 0.986 70 T CA -0.032 61.968 62.100 -0.167 0.000 1.616 70 T CB 0.748 69.523 68.868 -0.155 0.000 0.803 70 T HN 0.205 8.400 8.240 -0.075 0.000 0.603 71 I N -0.718 119.671 120.570 -0.302 0.000 2.468 71 I HA 0.440 4.450 4.170 -0.267 0.000 0.285 71 I C -2.795 173.214 176.117 -0.179 0.000 1.039 71 I CA -1.686 59.389 61.300 -0.376 0.000 1.074 71 I CB 3.281 40.798 38.000 -0.804 0.000 1.228 71 I HN -0.539 7.534 8.210 -0.229 0.000 0.436 72 D N 9.507 129.876 120.400 -0.052 0.000 2.346 72 D HA 0.058 4.813 4.640 0.181 -0.006 0.260 72 D C 0.277 176.658 176.300 0.134 0.000 1.252 72 D CA 1.269 55.319 54.000 0.083 0.000 0.895 72 D CB -0.508 40.309 40.800 0.029 0.000 1.097 72 D HN 0.234 8.556 8.370 -0.079 0.000 0.489 73 F N 5.978 125.895 119.950 -0.056 0.000 2.186 73 F HA -0.405 4.101 4.527 -0.035 0.000 0.299 73 F C 1.582 177.353 175.800 -0.049 0.000 1.090 73 F CA 3.788 61.762 58.000 -0.043 0.000 1.307 73 F CB -0.166 38.815 39.000 -0.033 0.000 1.019 73 F HN 0.544 9.104 8.300 0.629 0.118 0.489 74 A N -3.314 119.588 122.820 0.137 0.000 1.958 74 A HA -0.416 3.920 4.320 0.027 0.000 0.221 74 A C 0.406 178.007 177.584 0.027 0.000 1.178 74 A CA 2.887 54.950 52.037 0.044 0.000 0.642 74 A CB -0.533 18.472 19.000 0.009 0.000 0.816 74 A HN -0.303 7.930 8.150 0.137 0.000 0.453 75 A N -7.088 115.745 122.820 0.023 0.000 2.312 75 A HA 0.024 4.411 4.320 -0.010 -0.072 0.215 75 A C -1.469 176.093 177.584 -0.036 0.000 1.256 75 A CA -0.545 51.489 52.037 -0.007 0.000 0.966 75 A CB 2.034 21.030 19.000 -0.007 0.000 1.053 75 A HN -0.703 7.439 8.150 0.041 0.032 0.510 76 K N -2.846 117.530 120.400 -0.040 0.000 5.910 76 K HA -0.379 3.912 4.320 -0.136 -0.052 0.496 76 K C 0.059 176.587 176.600 -0.119 0.000 1.222 76 K CA 0.844 57.066 56.287 -0.110 0.000 1.422 76 K CB -2.267 30.141 32.500 -0.154 0.000 1.780 76 K HN 0.318 8.388 8.250 0.003 0.182 0.384 77 Q N 0.312 120.040 119.800 -0.120 0.000 2.062 77 Q HA -0.109 4.437 4.340 -0.052 -0.237 0.196 77 Q C 1.036 177.006 176.000 -0.051 0.000 0.967 77 Q CA 0.269 56.023 55.803 -0.081 0.000 0.832 77 Q CB 0.721 29.411 28.738 -0.080 0.000 0.899 77 Q HN -0.088 8.102 8.270 -0.134 0.000 0.442 78 G N -1.188 107.539 108.800 -0.123 0.000 2.249 78 G HA2 -0.340 3.509 3.960 -0.186 0.000 0.273 78 G HA3 -0.340 3.735 3.960 0.192 0.000 0.273 78 G C -1.554 173.463 174.900 0.195 0.000 1.036 78 G CA 0.497 45.613 45.100 0.027 0.000 0.824 78 G HN 0.015 8.150 8.290 -0.258 0.000 0.504 79 N N -0.836 117.879 118.700 0.024 0.000 2.577 79 N HA 0.278 4.929 4.740 -0.148 0.000 0.275 79 N C -1.022 174.422 175.510 -0.111 0.000 1.091 79 N CA -0.492 52.503 53.050 -0.092 0.000 0.843 79 N CB 3.236 41.628 38.487 -0.159 0.000 1.295 79 N HN -0.847 7.480 8.380 -0.057 0.019 0.530 80 G N 1.153 109.909 108.800 -0.075 0.000 2.539 80 G HA2 0.065 3.982 3.960 -0.071 0.000 0.258 80 G HA3 0.065 4.127 3.960 -0.003 -0.104 0.258 80 G C -1.583 173.255 174.900 -0.102 0.000 1.202 80 G CA -0.734 44.330 45.100 -0.060 0.000 0.851 80 G HN 0.319 8.586 8.290 -0.037 0.000 0.556 81 K N 0.951 121.294 120.400 -0.095 0.000 2.297 81 K HA 0.114 4.369 4.320 -0.108 0.000 0.286 81 K C -0.938 175.607 176.600 -0.092 0.000 1.053 81 K CA -0.295 55.931 56.287 -0.101 0.000 0.940 81 K CB 0.275 32.713 32.500 -0.104 0.000 1.019 81 K HN 0.219 8.414 8.250 -0.092 0.000 0.475 82 I N 4.916 125.425 120.570 -0.102 0.000 2.439 82 I HA 0.579 4.888 4.170 -0.082 -0.188 0.285 82 I C -1.525 174.490 176.117 -0.171 0.000 1.021 82 I CA -1.071 60.171 61.300 -0.097 0.000 1.091 82 I CB 2.595 40.570 38.000 -0.043 0.000 1.242 82 I HN 0.844 8.882 8.210 -0.104 0.109 0.439 83 E N 6.763 126.757 120.200 -0.343 0.000 2.281 83 E HA 0.303 4.481 4.350 -0.287 0.000 0.257 83 E C -2.458 173.913 176.600 -0.382 0.000 0.971 83 E CA -2.525 53.564 56.400 -0.519 0.000 0.839 83 E CB 4.070 33.230 29.700 -0.900 0.000 1.238 83 E HN 0.333 8.476 8.360 -0.360 0.000 0.412 84 H N -1.179 117.901 119.070 0.016 0.000 3.229 84 H HA 0.173 4.729 4.556 0.001 0.000 0.211 84 H C -1.551 173.782 175.328 0.008 0.000 1.364 84 H CA -0.369 55.684 56.048 0.010 0.000 1.270 84 H CB 0.018 29.791 29.762 0.017 0.000 2.309 84 H HN 0.333 8.599 8.280 -0.022 0.000 0.520 85 L N -0.007 121.235 121.223 0.031 0.000 2.375 85 L HA 0.213 4.591 4.340 0.064 0.000 0.268 85 L C 0.354 177.237 176.870 0.021 0.000 1.058 85 L CA -0.828 54.033 54.840 0.035 0.000 0.803 85 L CB 1.705 43.773 42.059 0.015 0.000 1.212 85 L HN -0.425 7.786 8.230 -0.033 0.000 0.451 86 K N -1.564 118.852 120.400 0.028 0.000 2.360 86 K HA -0.189 4.145 4.320 0.023 0.000 0.201 86 K C -0.582 176.020 176.600 0.004 0.000 1.046 86 K CA 1.159 57.458 56.287 0.021 0.000 0.945 86 K CB -0.291 32.226 32.500 0.027 0.000 0.750 86 K HN 0.043 8.316 8.250 0.038 0.000 0.464 87 S N -1.233 114.460 115.700 -0.012 0.000 2.538 87 S HA 0.315 4.766 4.470 -0.032 0.000 0.288 87 S C -1.390 173.160 174.600 -0.083 0.000 1.108 87 S CA -2.533 55.644 58.200 -0.039 0.000 0.971 87 S CB 2.108 65.290 63.200 -0.031 0.000 1.041 87 S HN -0.646 7.585 8.310 -0.009 0.074 0.483 88 P HA -0.027 4.510 4.420 -0.109 -0.183 0.219 88 P C 1.034 178.199 177.300 -0.225 0.000 1.146 88 P CA 1.828 64.852 63.100 -0.127 0.000 0.808 88 P CB 0.295 31.935 31.700 -0.100 0.000 0.779 89 E N -2.038 117.978 120.200 -0.307 0.000 2.169 89 E HA -0.301 3.649 4.350 -0.666 0.000 0.202 89 E C 1.264 177.332 176.600 -0.887 0.000 1.016 89 E CA 2.725 58.723 56.400 -0.670 0.000 0.817 89 E CB -0.813 28.519 29.700 -0.615 0.000 0.736 89 E HN 0.339 8.538 8.360 -0.218 0.031 0.462 90 L N -4.670 116.315 121.223 -0.397 0.000 2.591 90 L HA 0.015 4.320 4.340 -0.058 0.000 0.228 90 L C -0.751 176.053 176.870 -0.110 0.000 1.133 90 L CA -0.511 54.240 54.840 -0.148 0.000 0.880 90 L CB 0.630 42.691 42.059 0.003 0.000 1.033 90 L HN -0.439 7.488 8.230 -0.257 0.149 0.450 91 N N 1.133 119.737 118.700 -0.160 0.000 2.466 91 N HA -0.136 4.645 4.740 -0.129 -0.118 0.263 91 N C -1.860 173.580 175.510 -0.117 0.000 1.178 91 N CA 0.544 53.514 53.050 -0.135 0.000 0.983 91 N CB -0.088 38.317 38.487 -0.137 0.000 1.331 91 N HN -0.152 7.921 8.380 -0.214 0.179 0.500 92 V N 5.135 125.000 119.914 -0.082 0.000 2.347 92 V HA 0.345 4.620 4.120 -0.034 -0.175 0.280 92 V C -2.034 174.016 176.094 -0.074 0.000 1.021 92 V CA -2.514 59.759 62.300 -0.045 0.000 0.847 92 V CB 2.316 34.148 31.823 0.014 0.000 0.990 92 V HN 0.590 8.730 8.190 -0.082 0.000 0.444 93 D N 10.470 130.827 120.400 -0.073 0.000 2.325 93 D HA 0.164 4.742 4.640 -0.103 0.000 0.251 93 D C -1.098 175.131 176.300 -0.119 0.000 1.196 93 D CA 0.180 54.125 54.000 -0.092 0.000 0.866 93 D CB 1.448 42.202 40.800 -0.077 0.000 1.101 93 D HN 0.550 8.888 8.370 -0.053 0.000 0.476 94 L N 4.906 126.023 121.223 -0.177 0.000 2.360 94 L HA 0.017 4.193 4.340 -0.274 0.000 0.276 94 L C -0.926 175.826 176.870 -0.197 0.000 1.121 94 L CA -0.082 54.590 54.840 -0.280 0.000 0.845 94 L CB 0.177 41.926 42.059 -0.516 0.000 1.143 94 L HN 0.341 8.472 8.230 -0.166 0.000 0.452 95 A N 4.148 126.876 122.820 -0.153 0.000 2.332 95 A HA 0.244 4.514 4.320 -0.083 0.000 0.258 95 A C -0.783 176.754 177.584 -0.077 0.000 1.087 95 A CA -0.576 51.407 52.037 -0.090 0.000 0.802 95 A CB 1.290 20.256 19.000 -0.057 0.000 1.042 95 A HN 0.534 8.480 8.150 -0.164 0.106 0.489 96 A N 1.558 124.346 122.820 -0.055 0.000 2.332 96 A HA 0.059 4.349 4.320 -0.050 0.000 0.258 96 A C -1.454 176.118 177.584 -0.019 0.000 1.087 96 A CA 0.473 52.485 52.037 -0.042 0.000 0.802 96 A CB 0.347 19.322 19.000 -0.041 0.000 1.042 96 A HN 0.197 8.317 8.150 -0.050 0.000 0.489 97 A N 2.060 124.874 122.820 -0.010 0.000 2.568 97 A HA 0.473 4.797 4.320 0.006 0.000 0.291 97 A C -2.288 175.292 177.584 -0.007 0.000 1.159 97 A CA -0.888 51.152 52.037 0.006 0.000 0.679 97 A CB 2.882 21.906 19.000 0.040 0.000 1.285 97 A HN -0.018 8.120 8.150 -0.020 0.000 0.428 98 D N -2.290 118.108 120.400 -0.003 0.000 2.559 98 D HA 0.296 5.173 4.640 -0.035 -0.258 0.250 98 D C -1.963 174.330 176.300 -0.011 0.000 1.135 98 D CA -0.883 53.108 54.000 -0.016 0.000 0.955 98 D CB 3.831 44.626 40.800 -0.008 0.000 1.442 98 D HN 0.130 8.505 8.370 0.008 0.000 0.471 99 I N -1.100 119.455 120.570 -0.026 0.000 2.668 99 I HA 0.361 4.561 4.170 0.050 0.000 0.276 99 I C -1.170 175.007 176.117 0.100 0.000 1.139 99 I CA -1.618 59.694 61.300 0.020 0.000 1.133 99 I CB 1.345 39.301 38.000 -0.072 0.000 1.327 99 I HN 0.323 8.503 8.210 -0.049 0.000 0.520 100 K N 7.380 127.847 120.400 0.111 0.000 2.098 100 K HA 0.411 4.991 4.320 0.248 -0.111 0.203 100 K C -1.772 174.939 176.600 0.185 0.000 1.051 100 K CA 1.580 57.970 56.287 0.172 0.000 0.957 100 K CB -2.141 30.415 32.500 0.093 0.000 0.738 100 K HN 0.171 8.672 8.250 0.064 -0.213 0.447 101 P HA 0.092 4.456 4.420 -0.093 0.000 0.302 101 P C 0.228 177.524 177.300 -0.007 0.000 1.301 101 P CA -0.062 63.031 63.100 -0.012 0.000 0.745 101 P CB 0.341 32.024 31.700 -0.028 0.000 1.331 102 D N -3.458 116.908 120.400 -0.057 0.000 4.137 102 D HA -0.448 4.167 4.640 -0.042 0.000 0.214 102 D C 0.134 176.339 176.300 -0.159 0.000 1.236 102 D CA 2.571 56.534 54.000 -0.061 0.000 2.360 102 D CB -0.295 40.517 40.800 0.019 0.000 1.205 102 D HN 0.392 8.721 8.370 -0.069 0.000 0.406 103 G N -2.441 106.069 108.800 -0.483 0.000 2.568 103 G HA2 -0.478 2.473 3.960 -1.681 0.000 0.222 103 G HA3 -0.478 3.339 3.960 -0.238 0.000 0.222 103 G C -0.145 174.448 174.900 -0.510 0.000 1.321 103 G CA 0.113 44.728 45.100 -0.808 0.000 0.893 103 G HN -0.261 7.665 8.290 -0.499 0.064 0.569 104 K N -0.556 119.773 120.400 -0.118 0.000 11.112 104 K HA -0.483 3.918 4.320 0.134 0.000 0.520 104 K C -0.795 175.989 176.600 0.307 0.000 0.409 104 K CA 2.509 58.864 56.287 0.115 0.000 1.888 104 K CB -0.800 31.760 32.500 0.100 0.000 0.791 104 K HN 0.344 8.546 8.250 -0.080 0.000 1.246 105 R N -2.438 118.279 120.500 0.362 0.000 2.433 105 R HA 0.149 4.806 4.340 0.528 0.000 0.274 105 R C -1.493 175.074 176.300 0.445 0.000 1.189 105 R CA -0.333 56.022 56.100 0.424 0.000 1.307 105 R CB 0.996 31.458 30.300 0.270 0.000 1.385 105 R HN -0.035 8.338 8.270 0.262 0.053 0.752 106 H N -1.201 118.127 119.070 0.430 0.000 2.827 106 H HA -0.324 4.484 4.556 0.420 0.000 0.330 106 H C -1.240 174.211 175.328 0.203 0.000 1.236 106 H CA 0.370 56.614 56.048 0.327 0.000 1.165 106 H CB -1.663 28.249 29.762 0.251 0.000 1.532 106 H HN -0.438 8.295 8.280 0.755 0.000 0.434 107 A N 0.365 123.354 122.820 0.283 0.000 1.849 107 A HA -0.266 4.123 4.320 0.116 0.000 0.217 107 A C -1.365 176.309 177.584 0.149 0.000 1.202 107 A CA 2.859 54.987 52.037 0.151 0.000 0.629 107 A CB 0.863 19.916 19.000 0.087 0.000 0.834 107 A HN -0.298 8.006 8.150 0.257 0.000 0.447 108 V N -10.974 109.051 119.914 0.184 0.000 2.971 108 V HA 0.522 4.938 4.120 0.261 -0.139 0.309 108 V C -1.055 175.161 176.094 0.204 0.000 1.130 108 V CA -2.265 60.150 62.300 0.192 0.000 0.964 108 V CB 3.665 35.523 31.823 0.058 0.000 1.029 108 V HN -0.232 8.462 8.190 0.153 -0.411 0.427 109 I N 2.807 123.500 120.570 0.205 0.000 2.575 109 I HA 0.046 4.260 4.170 0.073 0.000 0.285 109 I C -0.684 175.486 176.117 0.088 0.000 1.085 109 I CA -0.052 61.315 61.300 0.112 0.000 1.403 109 I CB 1.796 39.875 38.000 0.133 0.000 1.409 109 I HN 0.763 9.015 8.210 0.266 0.118 0.557 110 S N 5.717 121.466 115.700 0.082 0.000 2.438 110 S HA 0.317 4.936 4.470 0.068 -0.108 0.316 110 S C -0.616 174.066 174.600 0.137 0.000 1.084 110 S CA -0.916 57.335 58.200 0.084 0.000 1.107 110 S CB 0.645 63.875 63.200 0.050 0.000 0.981 110 S HN 0.504 8.858 8.310 0.074 0.000 0.466 111 G N 4.913 113.859 108.800 0.242 0.000 2.818 111 G HA2 0.520 4.561 3.960 0.135 0.000 0.286 111 G HA3 0.520 4.848 3.960 0.344 -0.162 0.286 111 G C -2.616 172.398 174.900 0.191 0.000 1.364 111 G CA -1.155 44.093 45.100 0.247 0.000 0.938 111 G HN 0.747 9.089 8.290 0.269 0.110 0.490 112 S N -2.591 113.154 115.700 0.075 0.000 2.638 112 S HA 0.476 5.062 4.470 0.082 -0.066 0.274 112 S C -1.771 172.805 174.600 -0.041 0.000 1.157 112 S CA -0.378 57.845 58.200 0.038 0.000 0.826 112 S CB 4.034 67.251 63.200 0.028 0.000 1.139 112 S HN 0.093 8.414 8.310 0.018 0.000 0.474 113 V N -1.285 118.609 119.914 -0.034 0.000 2.823 113 V HA 0.897 5.084 4.120 -0.101 -0.128 0.312 113 V C -2.665 173.420 176.094 -0.014 0.000 1.072 113 V CA -2.697 59.568 62.300 -0.058 0.000 0.937 113 V CB 3.581 35.369 31.823 -0.058 0.000 1.013 113 V HN 0.873 9.059 8.190 -0.006 0.000 0.430 114 L N 4.417 125.633 121.223 -0.012 0.000 2.264 114 L HA 0.383 4.855 4.340 0.045 -0.105 0.287 114 L C -2.128 174.782 176.870 0.068 0.000 1.039 114 L CA -1.480 53.375 54.840 0.025 0.000 0.829 114 L CB 1.428 43.484 42.059 -0.006 0.000 1.211 114 L HN 0.838 8.934 8.230 -0.041 0.109 0.427 115 Y N 9.675 129.947 120.300 -0.047 0.000 2.532 115 Y HA -0.167 4.354 4.550 -0.048 0.000 0.337 115 Y C -0.989 174.888 175.900 -0.039 0.000 1.274 115 Y CA 0.559 58.634 58.100 -0.042 0.000 1.817 115 Y CB -1.368 37.071 38.460 -0.035 0.000 1.769 115 Y HN 0.955 9.265 8.280 0.209 0.095 0.447 116 N N 4.623 123.270 118.700 -0.089 0.000 3.078 116 N HA -0.518 4.218 4.740 -0.118 -0.067 0.221 116 N C -0.160 175.302 175.510 -0.079 0.000 0.163 116 N CA 3.014 55.975 53.050 -0.148 0.000 3.866 116 N CB -1.177 37.133 38.487 -0.295 0.000 1.005 116 N HN 0.416 8.720 8.380 -0.048 0.047 0.246 117 Q N -0.566 119.201 119.800 -0.054 0.000 2.093 117 Q HA 0.211 4.545 4.340 -0.010 0.000 0.217 117 Q C -1.772 174.260 176.000 0.054 0.000 0.785 117 Q CA -0.278 55.521 55.803 -0.007 0.000 1.038 117 Q CB 2.911 31.634 28.738 -0.025 0.000 1.190 117 Q HN 0.136 8.301 8.270 -0.080 0.057 0.468 118 A N -0.760 122.138 122.820 0.130 0.000 2.610 118 A HA 0.341 4.704 4.320 0.072 0.000 0.291 118 A C -2.592 175.075 177.584 0.137 0.000 1.086 118 A CA -0.269 51.848 52.037 0.133 0.000 0.677 118 A CB 2.359 21.455 19.000 0.160 0.000 1.278 118 A HN -0.371 7.757 8.150 0.159 0.117 0.414 119 E N -1.979 118.254 120.200 0.055 0.000 4.230 119 E HA 0.216 4.699 4.350 0.046 -0.105 0.216 119 E C -1.335 175.256 176.600 -0.016 0.000 1.132 119 E CA -0.883 55.532 56.400 0.026 0.000 1.404 119 E CB -0.186 29.523 29.700 0.016 0.000 1.183 119 E HN 0.229 8.608 8.360 0.033 0.000 0.431 120 K N 3.133 123.497 120.400 -0.060 0.000 2.765 120 K HA 0.181 4.471 4.320 -0.051 0.000 0.246 120 K C -1.813 174.734 176.600 -0.088 0.000 1.254 120 K CA -1.661 54.578 56.287 -0.080 0.000 1.219 120 K CB -1.503 30.935 32.500 -0.103 0.000 1.747 120 K HN 0.260 8.458 8.250 -0.088 0.000 0.372 121 G N -0.491 108.282 108.800 -0.046 0.000 2.684 121 G HA2 0.412 4.506 3.960 -0.036 0.000 0.289 121 G HA3 0.412 4.355 3.960 -0.029 0.000 0.289 121 G C -2.341 172.566 174.900 0.012 0.000 1.416 121 G CA 0.338 45.422 45.100 -0.027 0.000 1.235 121 G HN -0.265 7.932 8.290 -0.030 0.075 0.576 122 S N 6.485 122.202 115.700 0.029 0.000 2.669 122 S HA 0.476 4.990 4.470 0.074 0.000 0.270 122 S C -1.355 173.337 174.600 0.153 0.000 1.225 122 S CA -0.989 57.254 58.200 0.071 0.000 0.991 122 S CB 1.829 65.057 63.200 0.046 0.000 0.987 122 S HN 0.009 8.326 8.310 0.012 0.000 0.552 123 Y N 0.073 120.373 120.300 -0.000 0.000 2.581 123 Y HA 0.598 5.288 4.550 0.002 -0.139 0.337 123 Y C -2.523 173.390 175.900 0.022 0.000 1.108 123 Y CA -1.012 57.093 58.100 0.008 0.000 1.033 123 Y CB 4.333 42.801 38.460 0.014 0.000 1.318 123 Y HN 0.678 9.015 8.280 0.220 0.075 0.459 124 S N 2.723 118.121 115.700 -0.503 0.000 2.533 124 S HA 0.769 5.219 4.470 -0.277 -0.147 0.271 124 S C -2.596 171.593 174.600 -0.686 0.000 1.143 124 S CA -0.879 57.056 58.200 -0.442 0.000 0.891 124 S CB 3.034 66.139 63.200 -0.157 0.000 1.105 124 S HN 0.790 8.670 8.310 -0.717 0.000 0.468 125 L N 5.016 125.996 121.223 -0.405 0.000 2.513 125 L HA 0.640 4.973 4.340 -0.248 -0.141 0.261 125 L C -2.865 174.044 176.870 0.066 0.000 0.945 125 L CA -0.559 54.145 54.840 -0.227 0.000 0.848 125 L CB 4.493 46.420 42.059 -0.220 0.000 1.334 125 L HN 0.548 8.662 8.230 -0.192 0.000 0.407 126 G N 3.566 112.358 108.800 -0.013 0.000 2.519 126 G HA2 0.785 4.797 3.960 -0.040 0.000 0.307 126 G HA3 0.785 4.862 3.960 -0.072 -0.160 0.307 126 G C -3.117 171.574 174.900 -0.348 0.000 1.266 126 G CA -1.524 43.508 45.100 -0.114 0.000 0.970 126 G HN 0.805 8.940 8.290 -0.077 0.109 0.481 127 I N 0.683 120.817 120.570 -0.727 0.000 2.677 127 I HA 0.510 4.504 4.170 -0.475 -0.109 0.305 127 I C -1.574 174.488 176.117 -0.092 0.000 0.988 127 I CA -0.508 60.488 61.300 -0.507 0.000 1.260 127 I CB 2.785 40.422 38.000 -0.604 0.000 1.410 127 I HN -0.533 6.999 8.210 -1.130 0.000 0.523 128 F N 4.006 123.810 119.950 -0.243 0.000 2.711 128 F HA 0.245 4.699 4.527 -0.121 0.000 0.313 128 F C -0.940 174.797 175.800 -0.105 0.000 1.141 128 F CA -0.612 57.303 58.000 -0.141 0.000 0.941 128 F CB 4.282 43.218 39.000 -0.107 0.000 1.349 128 F HN 0.795 8.930 8.300 -0.124 0.091 0.464 129 G N 0.187 108.420 108.800 -0.944 0.000 2.194 129 G HA2 -0.379 3.240 3.960 -0.569 0.000 0.236 129 G HA3 -0.379 3.411 3.960 -0.285 0.000 0.236 129 G C -0.146 174.460 174.900 -0.491 0.000 0.987 129 G CA 0.272 45.031 45.100 -0.568 0.000 0.635 129 G HN 0.481 7.234 8.290 -2.561 0.000 0.520 130 G N 0.864 109.358 108.800 -0.511 0.000 4.655 130 G HA2 -0.478 3.322 3.960 -0.268 0.000 0.220 130 G HA3 -0.478 3.312 3.960 -0.284 0.000 0.220 130 G C 0.422 175.227 174.900 -0.158 0.000 1.403 130 G CA 0.653 45.572 45.100 -0.301 0.000 0.931 130 G HN 0.273 8.125 8.290 -0.577 0.092 0.654 131 K N 4.287 124.608 120.400 -0.131 0.000 3.233 131 K HA -0.190 4.118 4.320 -0.020 0.000 0.283 131 K C -0.885 175.683 176.600 -0.054 0.000 1.209 131 K CA -1.293 54.958 56.287 -0.059 0.000 1.197 131 K CB -1.812 30.662 32.500 -0.043 0.000 1.431 131 K HN -0.140 7.950 8.250 -0.166 0.061 0.326 132 A N -1.382 121.395 122.820 -0.071 0.000 1.938 132 A HA -0.385 3.854 4.320 -0.135 0.000 0.256 132 A C -1.333 176.201 177.584 -0.083 0.000 1.315 132 A CA 1.345 53.337 52.037 -0.076 0.000 0.744 132 A CB -1.387 17.624 19.000 0.018 0.000 1.186 132 A HN 0.187 8.187 8.150 -0.078 0.102 0.294 133 Q N 1.071 120.805 119.800 -0.110 0.000 2.511 133 Q HA 0.103 4.408 4.340 -0.059 0.000 0.236 133 Q C -0.005 175.949 176.000 -0.076 0.000 0.893 133 Q CA 1.960 57.717 55.803 -0.077 0.000 0.947 133 Q CB 2.838 31.538 28.738 -0.064 0.000 1.110 133 Q HN 0.260 8.444 8.270 -0.143 0.000 0.591 134 E N -1.655 118.497 120.200 -0.081 0.000 2.221 134 E HA 0.411 4.880 4.350 -0.055 -0.153 0.268 134 E C -1.527 174.978 176.600 -0.158 0.000 0.933 134 E CA -1.929 54.433 56.400 -0.063 0.000 0.809 134 E CB 3.874 33.588 29.700 0.024 0.000 1.190 134 E HN -0.188 8.013 8.360 -0.089 0.105 0.406 135 V N -3.312 116.499 119.914 -0.171 0.000 2.789 135 V HA 0.896 4.999 4.120 -0.237 -0.125 0.311 135 V C -2.565 173.473 176.094 -0.094 0.000 1.073 135 V CA -2.825 59.336 62.300 -0.230 0.000 0.921 135 V CB 3.791 35.330 31.823 -0.473 0.000 1.009 135 V HN -0.150 7.983 8.190 -0.096 0.000 0.426 136 A N 3.126 125.895 122.820 -0.085 0.000 2.381 136 A HA 1.020 5.503 4.320 -0.013 -0.171 0.299 136 A C -1.694 175.844 177.584 -0.076 0.000 1.049 136 A CA -1.577 50.431 52.037 -0.048 0.000 0.715 136 A CB 3.594 22.565 19.000 -0.049 0.000 1.222 136 A HN 0.960 9.038 8.150 -0.121 0.000 0.428 137 G N 1.052 109.805 108.800 -0.078 0.000 2.663 137 G HA2 0.727 4.595 3.960 -0.184 0.000 0.299 137 G HA3 0.727 4.572 3.960 -0.259 -0.041 0.299 137 G C -2.923 171.891 174.900 -0.144 0.000 1.372 137 G CA 0.000 44.997 45.100 -0.171 0.000 0.781 137 G HN 0.851 9.025 8.290 -0.034 0.095 0.491 138 S N -1.400 114.180 115.700 -0.200 0.000 2.564 138 S HA 0.876 5.431 4.470 -0.081 -0.133 0.274 138 S C -2.013 172.562 174.600 -0.041 0.000 1.124 138 S CA -1.342 56.793 58.200 -0.108 0.000 0.869 138 S CB 4.247 67.400 63.200 -0.079 0.000 1.105 138 S HN 0.692 8.799 8.310 -0.339 0.000 0.472 139 A N 0.735 123.626 122.820 0.119 0.000 2.306 139 A HA 0.472 5.066 4.320 0.278 -0.106 0.314 139 A C -1.837 175.777 177.584 0.050 0.000 1.164 139 A CA -1.746 50.406 52.037 0.191 0.000 0.822 139 A CB 1.678 20.806 19.000 0.213 0.000 1.130 139 A HN 0.876 9.053 8.150 0.046 0.000 0.496 140 E N 1.849 122.072 120.200 0.038 0.000 3.170 140 E HA 0.610 5.128 4.350 -0.045 -0.195 0.212 140 E C -0.031 176.544 176.600 -0.041 0.000 1.143 140 E CA -2.346 54.044 56.400 -0.016 0.000 1.139 140 E CB -0.192 29.506 29.700 -0.004 0.000 1.346 140 E HN 0.525 8.824 8.360 0.076 0.107 0.432 141 V N -1.852 118.025 119.914 -0.062 0.000 3.264 141 V HA 0.230 4.423 4.120 -0.081 -0.121 0.304 141 V C -0.971 175.040 176.094 -0.139 0.000 1.086 141 V CA -1.652 60.592 62.300 -0.094 0.000 1.090 141 V CB 1.029 32.798 31.823 -0.090 0.000 1.112 141 V HN -0.627 7.529 8.190 -0.058 0.000 0.472 142 K N -1.860 118.434 120.400 -0.178 0.000 2.606 142 K HA 0.371 4.772 4.320 -0.183 -0.190 0.259 142 K C -1.520 174.923 176.600 -0.262 0.000 1.001 142 K CA -0.477 55.697 56.287 -0.188 0.000 0.881 142 K CB 2.224 34.642 32.500 -0.137 0.000 1.288 142 K HN 0.361 8.493 8.250 -0.197 0.000 0.452 143 T N -3.507 110.863 114.554 -0.306 0.000 2.665 143 T HA 0.186 4.368 4.350 -0.280 0.000 0.303 143 T C 1.440 176.018 174.700 -0.204 0.000 1.334 143 T CA -1.595 60.275 62.100 -0.383 0.000 1.011 143 T CB 3.143 71.411 68.868 -1.000 0.000 1.573 143 T HN -0.462 7.691 8.240 -0.242 -0.058 0.492 144 V N 0.023 119.874 119.914 -0.106 0.000 2.511 144 V HA -0.305 3.812 4.120 -0.005 0.000 0.257 144 V C 0.163 176.287 176.094 0.051 0.000 1.088 144 V CA 2.848 65.156 62.300 0.014 0.000 1.098 144 V CB -0.573 31.303 31.823 0.088 0.000 0.674 144 V HN 0.558 8.680 8.190 -0.115 0.000 0.470 145 N N -2.467 116.283 118.700 0.083 0.000 2.664 145 N HA 0.098 4.871 4.740 0.055 0.000 0.287 145 N C -1.441 174.097 175.510 0.047 0.000 1.869 145 N CA -0.332 52.786 53.050 0.114 0.000 0.832 145 N CB 1.217 39.834 38.487 0.216 0.000 1.293 145 N HN -0.659 7.665 8.380 -0.031 0.038 0.498 146 G N 0.937 109.668 108.800 -0.116 0.000 2.800 146 G HA2 0.318 4.205 3.960 -0.121 0.000 0.340 146 G HA3 0.318 4.104 3.960 -0.262 0.016 0.340 146 G C -0.668 174.166 174.900 -0.111 0.000 1.089 146 G CA -0.673 44.328 45.100 -0.165 0.000 1.144 146 G HN 0.187 8.314 8.290 -0.128 0.086 0.461 147 I N 3.529 124.062 120.570 -0.062 0.000 2.366 147 I HA 0.085 4.208 4.170 -0.078 0.000 0.302 147 I C -0.102 175.936 176.117 -0.131 0.000 1.194 147 I CA -1.964 59.295 61.300 -0.068 0.000 1.667 147 I CB -2.609 35.385 38.000 -0.010 0.000 1.501 147 I HN -0.247 7.951 8.210 -0.021 0.000 0.776 148 R N 6.548 126.913 120.500 -0.226 0.000 2.234 148 R HA -0.472 3.951 4.340 -0.208 -0.207 0.241 148 R C 0.773 176.900 176.300 -0.289 0.000 1.115 148 R CA 3.675 59.586 56.100 -0.315 0.000 0.913 148 R CB -0.257 29.758 30.300 -0.475 0.000 0.911 148 R HN 0.018 8.123 8.270 -0.200 0.046 0.430 149 H N -2.436 116.595 119.070 -0.064 0.000 3.460 149 H HA -0.078 4.420 4.556 -0.097 0.000 0.238 149 H C -0.440 174.773 175.328 -0.192 0.000 1.752 149 H CA -0.290 55.695 56.048 -0.105 0.000 1.503 149 H CB -2.151 27.563 29.762 -0.081 0.000 1.830 149 H HN 0.072 7.916 8.280 -0.727 0.000 0.614 150 I N 2.617 123.121 120.570 -0.110 0.000 2.311 150 I HA -0.139 4.068 4.170 -0.254 -0.189 0.297 150 I C -0.073 175.867 176.117 -0.294 0.000 1.131 150 I CA -0.216 60.972 61.300 -0.187 0.000 1.289 150 I CB -0.983 36.978 38.000 -0.064 0.000 1.446 150 I HN 0.224 8.344 8.210 -0.076 0.044 0.524 151 G N 8.335 116.701 108.800 -0.724 0.000 2.358 151 G HA2 0.155 3.904 3.960 -0.350 0.000 0.273 151 G HA3 0.155 3.318 3.960 -1.327 0.000 0.273 151 G C -2.559 172.127 174.900 -0.357 0.000 1.215 151 G CA -0.569 44.093 45.100 -0.730 0.000 0.910 151 G HN 1.009 8.628 8.290 -1.118 0.000 0.467 152 L N 6.747 127.927 121.223 -0.071 0.000 2.262 152 L HA 0.718 5.296 4.340 0.111 -0.171 0.288 152 L C -2.389 174.547 176.870 0.111 0.000 1.035 152 L CA -1.650 53.231 54.840 0.069 0.000 0.820 152 L CB 1.071 43.181 42.059 0.086 0.000 1.204 152 L HN 0.429 8.513 8.230 -0.082 0.097 0.424 153 A N 7.020 129.947 122.820 0.178 0.000 2.381 153 A HA 0.776 5.277 4.320 0.095 -0.124 0.299 153 A C -2.769 174.881 177.584 0.111 0.000 1.049 153 A CA -1.103 51.022 52.037 0.146 0.000 0.715 153 A CB 3.904 23.028 19.000 0.207 0.000 1.222 153 A HN 1.055 9.334 8.150 0.215 0.000 0.428 154 A N 2.637 125.491 122.820 0.057 0.000 2.384 154 A HA 0.672 5.105 4.320 0.070 -0.071 0.312 154 A C -2.196 175.396 177.584 0.013 0.000 1.113 154 A CA -1.513 50.548 52.037 0.041 0.000 0.779 154 A CB 3.606 22.612 19.000 0.011 0.000 1.307 154 A HN 0.907 9.075 8.150 0.030 0.000 0.436 155 K N 2.250 122.660 120.400 0.016 0.000 2.690 155 K HA 0.524 5.020 4.320 -0.016 -0.186 0.264 155 K C -1.030 175.571 176.600 0.001 0.000 1.040 155 K CA -0.768 55.519 56.287 0.000 0.000 0.946 155 K CB 2.930 35.432 32.500 0.003 0.000 1.268 155 K HN 0.468 8.739 8.250 0.034 0.000 0.473 156 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 156 Q HA 0.000 4.326 4.340 -0.023 0.000 0.214 156 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 156 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 156 Q HN 0.000 8.254 8.270 -0.026 0.000 0.481