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 2fvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAELHLESRG GSGTQLRDGA KVATGRIIcR EAHTGFHVWM NERQVDGRAE DATA SEQUENCE RYVVQSKDGR HELRVRTGGD GWSPVKGEGG KGVSRPGQEE QVFFDVMADG DATA SEQUENCE NQDIAPGEYR FSVGGAcVVP QEDNKQGFTP SGTTGTTKLT VT 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 S HA 0.000 4.496 4.470 0.044 0.000 0.327 1 S C 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.231 58.200 0.053 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 A N 2.704 125.558 122.820 0.056 0.000 2.572 2 A HA 0.472 4.983 4.320 0.067 -0.151 0.295 2 A C -1.969 175.644 177.584 0.048 0.000 1.072 2 A CA -0.283 51.790 52.037 0.059 0.000 0.691 2 A CB 2.729 21.767 19.000 0.064 0.000 1.291 2 A HN 0.273 8.452 8.150 0.048 0.000 0.404 3 E N 1.956 122.180 120.200 0.041 0.000 2.738 3 E HA 0.064 4.445 4.350 0.052 0.000 0.347 3 E C -2.175 174.450 176.600 0.042 0.000 1.077 3 E CA 0.314 56.739 56.400 0.042 0.000 0.755 3 E CB 1.567 31.286 29.700 0.033 0.000 1.576 3 E HN 0.148 8.530 8.360 0.037 0.000 0.379 4 L N 4.838 126.092 121.223 0.052 0.000 2.272 4 L HA 0.524 5.167 4.340 0.034 -0.283 0.284 4 L C -0.910 176.008 176.870 0.081 0.000 1.045 4 L CA -1.094 53.776 54.840 0.050 0.000 0.842 4 L CB -0.772 41.300 42.059 0.022 0.000 1.224 4 L HN -0.038 8.226 8.230 0.055 0.000 0.430 5 H N 5.465 124.515 119.070 -0.034 0.000 2.727 5 H HA 0.293 4.846 4.556 -0.006 0.000 0.330 5 H C -1.252 174.039 175.328 -0.063 0.000 0.986 5 H CA -1.350 54.680 56.048 -0.030 0.000 1.251 5 H CB 2.894 32.640 29.762 -0.026 0.000 1.493 5 H HN -0.117 8.216 8.280 0.089 0.000 0.515 6 L N 6.083 127.156 121.223 -0.250 0.000 2.456 6 L HA 0.142 4.414 4.340 -0.114 0.000 0.257 6 L C -1.330 175.468 176.870 -0.119 0.000 1.162 6 L CA -0.167 54.587 54.840 -0.144 0.000 0.808 6 L CB 0.961 42.976 42.059 -0.074 0.000 1.136 6 L HN 0.192 8.211 8.230 -0.352 0.000 0.466 7 E N 0.265 120.443 120.200 -0.037 0.000 2.334 7 E HA 0.138 4.495 4.350 0.012 0.000 0.280 7 E C -1.447 175.149 176.600 -0.005 0.000 0.899 7 E CA -0.292 56.112 56.400 0.005 0.000 0.813 7 E CB 2.259 31.981 29.700 0.037 0.000 1.318 7 E HN 0.187 8.519 8.360 -0.047 0.000 0.399 8 S N 7.601 123.307 115.700 0.010 0.000 2.592 8 S HA 0.262 5.006 4.470 0.005 -0.271 0.305 8 S C 0.748 175.354 174.600 0.010 0.000 1.118 8 S CA -1.350 56.860 58.200 0.016 0.000 1.075 8 S CB 0.202 63.429 63.200 0.046 0.000 1.107 8 S HN 0.406 8.724 8.310 0.014 0.000 0.503 9 R N 7.219 127.716 120.500 -0.005 0.000 2.159 9 R HA -0.176 4.160 4.340 -0.006 0.000 0.237 9 R C 0.288 176.588 176.300 -0.001 0.000 1.131 9 R CA 1.107 57.202 56.100 -0.008 0.000 0.982 9 R CB 0.254 30.541 30.300 -0.021 0.000 0.868 9 R HN -0.245 8.017 8.270 -0.014 0.000 0.453 10 G N -3.684 105.118 108.800 0.003 0.000 2.470 10 G HA2 0.299 4.263 3.960 0.007 0.000 0.320 10 G HA3 0.299 4.260 3.960 0.003 0.000 0.320 10 G C -0.842 174.071 174.900 0.022 0.000 1.245 10 G CA -1.182 43.923 45.100 0.008 0.000 0.935 10 G HN -0.635 7.619 8.290 0.001 0.037 0.476 11 G N 1.037 109.853 108.800 0.026 0.000 2.866 11 G HA2 -0.200 3.786 3.960 0.044 0.000 0.207 11 G HA3 -0.200 3.782 3.960 0.037 0.000 0.207 11 G C -1.575 173.357 174.900 0.053 0.000 1.402 11 G CA 0.839 45.963 45.100 0.040 0.000 0.830 11 G HN 0.339 8.641 8.290 0.020 0.000 0.644 12 S N -2.316 113.415 115.700 0.052 0.000 2.656 12 S HA -0.037 4.458 4.470 0.041 0.000 0.265 12 S C 0.023 174.660 174.600 0.061 0.000 1.110 12 S CA 0.168 58.405 58.200 0.062 0.000 0.821 12 S CB 0.991 64.257 63.200 0.110 0.000 1.099 12 S HN -0.473 7.864 8.310 0.045 0.000 0.471 13 G N 0.340 109.181 108.800 0.069 0.000 2.168 13 G HA2 -0.236 3.769 3.960 0.076 0.000 0.257 13 G HA3 -0.236 3.767 3.960 0.072 0.000 0.257 13 G C -0.061 174.863 174.900 0.040 0.000 0.997 13 G CA 1.077 46.216 45.100 0.066 0.000 0.708 13 G HN 0.424 8.755 8.290 0.069 0.000 0.520 14 T N 1.034 115.604 114.554 0.028 0.000 3.287 14 T HA 0.018 4.379 4.350 0.019 0.000 0.253 14 T C -1.006 173.702 174.700 0.012 0.000 0.975 14 T CA -0.836 61.274 62.100 0.018 0.000 0.912 14 T CB 0.216 69.091 68.868 0.012 0.000 1.071 14 T HN -0.514 7.694 8.240 0.026 0.048 0.578 15 Q N -3.067 116.742 119.800 0.016 0.000 2.449 15 Q HA -0.474 4.111 4.340 0.017 -0.235 0.300 15 Q C -2.203 173.798 176.000 0.001 0.000 1.317 15 Q CA 0.221 56.031 55.803 0.011 0.000 0.836 15 Q CB -1.286 27.458 28.738 0.010 0.000 0.935 15 Q HN -0.232 7.989 8.270 0.024 0.063 0.305 16 L N 0.689 121.909 121.223 -0.005 0.000 2.361 16 L HA -0.009 4.317 4.340 -0.023 0.000 0.278 16 L C -0.427 176.433 176.870 -0.017 0.000 1.113 16 L CA -0.054 54.774 54.840 -0.021 0.000 0.849 16 L CB 0.406 42.441 42.059 -0.041 0.000 1.155 16 L HN 0.127 8.357 8.230 0.000 0.000 0.452 17 R N 6.386 126.876 120.500 -0.017 0.000 2.543 17 R HA -0.088 4.247 4.340 -0.009 0.000 0.277 17 R C 0.493 176.782 176.300 -0.018 0.000 1.074 17 R CA -0.295 55.797 56.100 -0.014 0.000 1.076 17 R CB 0.400 30.693 30.300 -0.012 0.000 0.993 17 R HN 0.344 8.603 8.270 -0.019 0.000 0.459 18 D N 1.739 122.132 120.400 -0.013 0.000 2.382 18 D HA -0.361 4.412 4.640 -0.014 -0.141 0.194 18 D C 1.193 177.480 176.300 -0.021 0.000 1.026 18 D CA 3.225 57.216 54.000 -0.014 0.000 0.913 18 D CB -0.473 40.322 40.800 -0.009 0.000 0.894 18 D HN 0.379 8.720 8.370 -0.009 0.023 0.453 19 G N -2.778 106.008 108.800 -0.023 0.000 2.894 19 G HA2 -0.126 3.826 3.960 -0.033 0.000 0.202 19 G HA3 -0.126 3.821 3.960 -0.022 0.000 0.202 19 G C -1.711 173.167 174.900 -0.036 0.000 1.130 19 G CA -0.741 44.342 45.100 -0.028 0.000 0.820 19 G HN -0.264 7.987 8.290 -0.019 0.027 0.647 20 A N 2.554 125.357 122.820 -0.029 0.000 2.212 20 A HA -0.209 4.096 4.320 -0.026 0.000 0.321 20 A C 0.195 177.751 177.584 -0.047 0.000 0.822 20 A CA 0.823 52.841 52.037 -0.032 0.000 1.377 20 A CB 0.016 19.000 19.000 -0.027 0.000 0.654 20 A HN -0.244 7.893 8.150 -0.022 0.000 0.282 21 K N 2.336 122.710 120.400 -0.044 0.000 2.633 21 K HA -0.006 4.386 4.320 -0.077 -0.118 0.283 21 K C -0.314 176.247 176.600 -0.065 0.000 1.081 21 K CA 0.587 56.839 56.287 -0.058 0.000 0.923 21 K CB 0.748 33.226 32.500 -0.038 0.000 1.110 21 K HN -0.072 8.159 8.250 -0.032 0.000 0.480 22 V N -9.082 110.792 119.914 -0.066 0.000 5.353 22 V HA 0.164 4.261 4.120 -0.037 0.000 0.117 22 V C -0.722 175.349 176.094 -0.037 0.000 1.209 22 V CA 0.631 62.899 62.300 -0.053 0.000 0.901 22 V CB 1.363 33.142 31.823 -0.073 0.000 1.095 22 V HN -0.484 7.669 8.190 -0.063 0.000 0.674 23 A N 1.516 124.308 122.820 -0.047 0.000 2.253 23 A HA 0.447 4.973 4.320 -0.015 -0.214 0.316 23 A C -1.369 176.201 177.584 -0.023 0.000 1.327 23 A CA -1.314 50.710 52.037 -0.021 0.000 0.917 23 A CB 1.345 20.351 19.000 0.010 0.000 1.162 23 A HN 0.031 8.128 8.150 -0.088 0.000 0.535 24 T N 7.603 122.124 114.554 -0.055 0.000 3.053 24 T HA 0.400 4.891 4.350 -0.064 -0.179 0.363 24 T C -0.355 174.207 174.700 -0.230 0.000 1.239 24 T CA -0.559 61.479 62.100 -0.102 0.000 1.071 24 T CB 0.703 69.527 68.868 -0.074 0.000 1.089 24 T HN -0.270 7.937 8.240 -0.055 0.000 0.527 25 G N 5.561 114.078 108.800 -0.471 0.000 2.504 25 G HA2 0.176 4.159 3.960 -0.263 0.000 0.257 25 G HA3 0.176 3.771 3.960 -0.607 0.000 0.257 25 G C -2.250 172.165 174.900 -0.808 0.000 1.451 25 G CA -0.493 44.253 45.100 -0.590 0.000 1.059 25 G HN -0.070 7.953 8.290 -0.444 0.000 0.550 26 R N -4.250 115.877 120.500 -0.621 0.000 2.561 26 R HA 0.143 4.345 4.340 -0.508 -0.167 0.266 26 R C -2.093 174.088 176.300 -0.198 0.000 1.091 26 R CA -1.386 54.500 56.100 -0.357 0.000 0.927 26 R CB 1.905 32.226 30.300 0.036 0.000 1.240 26 R HN -0.200 7.818 8.270 -0.421 0.000 0.449 27 I N 1.624 122.042 120.570 -0.252 0.000 2.607 27 I HA 0.243 4.352 4.170 -0.102 0.000 0.305 27 I C -2.633 173.254 176.117 -0.383 0.000 0.995 27 I CA -1.919 59.205 61.300 -0.293 0.000 1.148 27 I CB 3.536 41.272 38.000 -0.440 0.000 1.323 27 I HN 0.346 8.228 8.210 -0.367 0.108 0.461 28 I N 5.564 126.075 120.570 -0.099 0.000 2.569 28 I HA 0.527 4.949 4.170 0.084 -0.202 0.290 28 I C -2.426 173.832 176.117 0.234 0.000 1.088 28 I CA -1.586 59.757 61.300 0.071 0.000 1.047 28 I CB 1.542 39.566 38.000 0.040 0.000 1.237 28 I HN 0.102 8.294 8.210 -0.030 0.000 0.421 29 c N 7.434 126.239 118.600 0.342 0.000 3.292 29 c HA 0.475 5.179 4.570 0.223 0.000 0.369 29 c C -1.625 172.575 174.090 0.182 0.000 2.360 29 c CA -2.044 54.446 56.329 0.270 0.000 1.526 29 c CB 3.076 45.737 42.510 0.252 0.000 2.784 29 c HN 0.690 9.036 8.230 0.377 0.110 0.490 30 R N -3.447 117.166 120.500 0.187 0.000 2.606 30 R HA 0.040 4.414 4.340 0.057 0.000 0.066 30 R C -2.049 174.268 176.300 0.028 0.000 0.545 30 R CA 0.185 56.337 56.100 0.087 0.000 0.768 30 R CB -1.642 28.697 30.300 0.066 0.000 0.866 30 R HN 0.374 8.823 8.270 0.299 0.000 0.615 31 E N 0.260 120.433 120.200 -0.046 0.000 2.456 31 E HA 0.139 4.375 4.350 -0.189 0.000 0.276 31 E C -2.172 173.837 176.600 -0.984 0.000 0.981 31 E CA -1.724 54.486 56.400 -0.316 0.000 0.814 31 E CB 2.636 32.318 29.700 -0.030 0.000 1.382 31 E HN -0.639 7.795 8.360 0.124 0.000 0.459 32 A N 1.922 124.362 122.820 -0.635 0.000 2.438 32 A HA 0.042 4.094 4.320 -0.446 0.000 0.280 32 A C -0.704 176.534 177.584 -0.577 0.000 1.160 32 A CA 1.163 52.890 52.037 -0.516 0.000 0.821 32 A CB -0.648 18.216 19.000 -0.226 0.000 1.101 32 A HN 0.179 8.111 8.150 -0.362 0.000 0.515 33 H N 0.342 119.354 119.070 -0.097 0.000 2.921 33 H HA 0.156 4.657 4.556 -0.091 0.000 0.287 33 H C -1.985 173.247 175.328 -0.160 0.000 1.434 33 H CA -0.798 55.181 56.048 -0.115 0.000 1.178 33 H CB 1.238 30.929 29.762 -0.117 0.000 1.836 33 H HN -0.332 7.693 8.280 -0.425 0.000 0.495 34 T N 0.472 115.035 114.554 0.015 0.000 3.355 34 T HA 0.198 4.487 4.350 -0.102 0.000 0.276 34 T C -1.602 172.999 174.700 -0.165 0.000 1.003 34 T CA -0.142 61.907 62.100 -0.086 0.000 0.943 34 T CB 0.172 68.996 68.868 -0.073 0.000 1.158 34 T HN 0.073 8.327 8.240 0.023 0.000 0.513 35 G N 0.249 108.900 108.800 -0.249 0.000 2.667 35 G HA2 0.159 4.188 3.960 -0.334 0.000 0.294 35 G HA3 0.159 3.995 3.960 -0.208 0.000 0.294 35 G C -3.142 171.526 174.900 -0.387 0.000 1.467 35 G CA 0.473 45.390 45.100 -0.305 0.000 0.852 35 G HN -0.513 7.583 8.290 -0.231 0.056 0.521 36 F N -1.552 118.238 119.950 -0.266 0.000 2.415 36 F HA 0.262 4.702 4.527 -0.146 0.000 0.348 36 F C -0.931 174.960 175.800 0.151 0.000 1.119 36 F CA -1.868 56.030 58.000 -0.171 0.000 1.069 36 F CB 3.135 41.939 39.000 -0.325 0.000 1.124 36 F HN 0.208 8.344 8.300 -0.272 0.001 0.472 37 H N 6.418 125.659 119.070 0.286 0.000 2.638 37 H HA 0.342 5.332 4.556 0.377 -0.208 0.303 37 H C -2.123 173.239 175.328 0.056 0.000 1.034 37 H CA -1.652 54.557 56.048 0.270 0.000 1.225 37 H CB 1.702 31.608 29.762 0.239 0.000 1.394 37 H HN 0.463 9.077 8.280 0.406 -0.090 0.477 38 V N 3.559 123.468 119.914 -0.008 0.000 3.001 38 V HA 0.397 4.107 4.120 -0.980 -0.179 0.314 38 V C -2.476 173.404 176.094 -0.358 0.000 1.099 38 V CA -3.104 58.854 62.300 -0.570 0.000 0.989 38 V CB 3.776 35.059 31.823 -0.900 0.000 1.040 38 V HN -0.465 7.866 8.190 0.235 0.000 0.434 39 W N 0.053 121.224 121.300 -0.215 0.000 3.060 39 W HA 0.532 5.118 4.660 -0.122 0.000 0.346 39 W C -1.500 174.937 176.519 -0.136 0.000 1.194 39 W CA -1.517 55.733 57.345 -0.159 0.000 1.105 39 W CB 2.034 31.406 29.460 -0.146 0.000 1.487 39 W HN -0.326 7.161 8.180 -1.155 0.000 0.592 40 M N -2.595 117.079 119.600 0.124 0.000 2.393 40 M HA 0.196 4.790 4.480 0.080 -0.066 0.270 40 M C 0.523 176.881 176.300 0.096 0.000 1.127 40 M CA 0.049 55.373 55.300 0.040 0.000 1.104 40 M CB 0.680 33.193 32.600 -0.145 0.000 1.523 40 M HN 0.246 8.583 8.290 0.078 0.000 0.546 41 N N -5.633 113.104 118.700 0.061 0.000 2.936 41 N HA -0.368 4.341 4.740 -0.053 0.000 0.236 41 N C -1.115 174.373 175.510 -0.037 0.000 0.930 41 N CA 1.732 54.788 53.050 0.011 0.000 0.966 41 N CB -0.162 38.373 38.487 0.079 0.000 1.090 41 N HN 0.332 8.737 8.380 0.043 0.000 0.592 42 E N -0.438 119.723 120.200 -0.065 0.000 2.201 42 E HA 0.250 4.583 4.350 -0.028 0.000 0.272 42 E C -0.341 176.199 176.600 -0.101 0.000 1.228 42 E CA -1.746 54.624 56.400 -0.049 0.000 1.305 42 E CB -1.902 27.817 29.700 0.032 0.000 1.381 42 E HN -0.563 7.658 8.360 -0.109 0.074 0.475 43 R N -1.220 119.224 120.500 -0.094 0.000 3.548 43 R HA -0.505 3.784 4.340 -0.084 0.000 0.584 43 R C -1.789 174.439 176.300 -0.120 0.000 0.241 43 R CA 1.168 57.216 56.100 -0.087 0.000 1.804 43 R CB -0.865 29.404 30.300 -0.051 0.000 0.899 43 R HN -0.481 7.685 8.270 -0.083 0.055 0.609 44 Q N -1.415 118.345 119.800 -0.067 0.000 2.527 44 Q HA 0.230 4.521 4.340 -0.082 0.000 0.280 44 Q C -1.755 174.253 176.000 0.014 0.000 0.977 44 Q CA -0.918 54.862 55.803 -0.039 0.000 0.837 44 Q CB 3.332 32.065 28.738 -0.009 0.000 1.454 44 Q HN -0.060 8.185 8.270 -0.043 0.000 0.387 45 V N 1.479 121.427 119.914 0.058 0.000 2.435 45 V HA 0.153 4.295 4.120 0.037 0.000 0.290 45 V C 0.088 176.217 176.094 0.059 0.000 1.030 45 V CA -1.677 60.657 62.300 0.056 0.000 0.881 45 V CB 1.300 33.162 31.823 0.066 0.000 0.983 45 V HN 0.260 8.510 8.190 0.101 0.000 0.445 46 D N 6.973 127.397 120.400 0.039 0.000 4.173 46 D HA -0.355 4.301 4.640 0.027 0.000 0.206 46 D C -0.326 175.995 176.300 0.036 0.000 1.143 46 D CA 1.826 55.847 54.000 0.034 0.000 2.351 46 D CB -0.159 40.661 40.800 0.035 0.000 1.180 46 D HN 0.716 9.105 8.370 0.032 0.000 0.409 47 G N -1.216 107.615 108.800 0.051 0.000 2.508 47 G HA2 -0.234 3.759 3.960 0.055 0.000 0.232 47 G HA3 -0.234 3.749 3.960 0.038 0.000 0.232 47 G C -1.015 173.921 174.900 0.061 0.000 1.450 47 G CA -0.152 44.979 45.100 0.052 0.000 0.923 47 G HN -0.085 8.184 8.290 0.064 0.060 0.559 48 R N -0.350 120.202 120.500 0.087 0.000 1.787 48 R HA 0.213 4.585 4.340 0.053 0.000 0.132 48 R C -1.061 175.302 176.300 0.105 0.000 2.093 48 R CA -1.667 54.475 56.100 0.070 0.000 1.747 48 R CB 0.661 30.973 30.300 0.021 0.000 1.388 48 R HN -0.427 7.916 8.270 0.120 0.000 0.484 49 A N -3.570 119.324 122.820 0.124 0.000 2.514 49 A HA 0.009 4.624 4.320 0.493 0.000 0.218 49 A C -1.338 176.107 177.584 -0.233 0.000 2.831 49 A CA 0.304 52.456 52.037 0.192 0.000 1.588 49 A CB 0.022 19.113 19.000 0.152 0.000 0.171 49 A HN 0.165 8.354 8.150 0.065 0.000 0.543 50 E N -1.774 118.174 120.200 -0.419 0.000 3.837 50 E HA -0.012 3.931 4.350 -0.679 -0.000 0.280 50 E C -0.720 175.253 176.600 -1.045 0.000 1.282 50 E CA -1.437 54.589 56.400 -0.624 0.000 1.431 50 E CB 0.613 30.145 29.700 -0.281 0.000 1.509 50 E HN -0.286 7.877 8.360 -0.208 0.073 0.728 51 R N 0.593 120.720 120.500 -0.622 0.000 2.695 51 R HA -0.318 3.748 4.340 -0.456 0.000 0.304 51 R C -1.233 174.870 176.300 -0.329 0.000 0.836 51 R CA 1.556 57.388 56.100 -0.446 0.000 1.135 51 R CB -1.027 29.149 30.300 -0.206 0.000 0.882 51 R HN 0.144 8.154 8.270 -0.432 0.000 0.413 52 Y N -0.008 120.246 120.300 -0.076 0.000 2.442 52 Y HA 0.305 4.833 4.550 -0.036 0.000 0.330 52 Y C -2.143 173.730 175.900 -0.045 0.000 1.100 52 Y CA -3.877 54.194 58.100 -0.050 0.000 1.034 52 Y CB 1.802 40.236 38.460 -0.043 0.000 1.285 52 Y HN -0.509 7.765 8.280 -0.010 0.000 0.440 53 V N 3.159 123.171 119.914 0.163 0.000 2.479 53 V HA -0.142 4.021 4.120 0.072 0.000 0.281 53 V C -0.014 176.119 176.094 0.065 0.000 1.031 53 V CA 0.271 62.624 62.300 0.088 0.000 1.038 53 V CB -0.209 31.653 31.823 0.065 0.000 0.981 53 V HN -0.069 8.204 8.190 0.139 0.000 0.478 54 V N -0.399 119.554 119.914 0.066 0.000 2.837 54 V HA 0.327 4.478 4.120 0.052 0.000 0.310 54 V C -0.731 175.477 176.094 0.191 0.000 1.059 54 V CA -3.058 59.308 62.300 0.110 0.000 1.004 54 V CB 2.093 34.023 31.823 0.178 0.000 1.045 54 V HN -0.566 7.654 8.190 0.050 0.000 0.465 55 Q N -0.114 119.793 119.800 0.179 0.000 2.286 55 Q HA 0.453 4.986 4.340 0.172 -0.090 0.250 55 Q C -0.642 175.429 176.000 0.118 0.000 1.021 55 Q CA -1.779 54.104 55.803 0.134 0.000 0.930 55 Q CB 2.749 31.503 28.738 0.027 0.000 1.266 55 Q HN -0.005 8.348 8.270 0.138 0.000 0.491 56 S N 0.157 115.709 115.700 -0.246 0.000 2.481 56 S HA 0.208 4.355 4.470 -0.538 0.000 0.267 56 S C 0.346 174.691 174.600 -0.424 0.000 1.174 56 S CA -0.288 57.449 58.200 -0.771 0.000 1.027 56 S CB 1.503 63.396 63.200 -2.179 0.000 1.117 56 S HN 0.162 8.307 8.310 -0.275 0.000 0.495 57 K N -1.448 118.702 120.400 -0.416 0.000 2.365 57 K HA 0.128 4.333 4.320 -0.192 0.000 0.195 57 K C 0.793 177.310 176.600 -0.139 0.000 1.079 57 K CA 1.070 57.223 56.287 -0.223 0.000 0.979 57 K CB 1.122 33.507 32.500 -0.193 0.000 0.929 57 K HN 0.542 8.360 8.250 -0.561 0.096 0.523 58 D N -0.006 120.329 120.400 -0.108 0.000 2.370 58 D HA 0.089 4.701 4.640 -0.045 0.000 0.230 58 D C -0.270 176.024 176.300 -0.009 0.000 1.143 58 D CA -0.981 53.000 54.000 -0.033 0.000 0.834 58 D CB -0.206 40.597 40.800 0.004 0.000 0.944 58 D HN -0.682 7.598 8.370 -0.150 0.000 0.504 59 G N -1.394 107.385 108.800 -0.036 0.000 2.247 59 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.265 59 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.265 59 G C -0.396 174.531 174.900 0.044 0.000 0.861 59 G CA 1.155 46.250 45.100 -0.008 0.000 1.289 59 G HN 0.166 8.300 8.290 -0.091 0.102 0.403 60 R N 0.776 121.368 120.500 0.154 0.000 2.395 60 R HA 0.072 4.451 4.340 0.064 0.000 0.280 60 R C -1.930 174.512 176.300 0.237 0.000 0.742 60 R CA -0.069 56.108 56.100 0.129 0.000 0.969 60 R CB 0.897 31.188 30.300 -0.014 0.000 1.679 60 R HN 0.195 8.595 8.270 0.217 0.000 0.480 61 H N -4.492 114.548 119.070 -0.049 0.000 3.024 61 H HA 0.274 4.873 4.556 0.072 0.000 0.324 61 H C -2.686 172.742 175.328 0.167 0.000 1.347 61 H CA -1.652 54.427 56.048 0.051 0.000 1.182 61 H CB 1.989 31.796 29.762 0.075 0.000 1.889 61 H HN -0.615 7.807 8.280 0.237 0.000 0.528 62 E N 0.099 120.489 120.200 0.317 0.000 2.238 62 E HA 0.304 4.894 4.350 0.285 -0.068 0.267 62 E C -1.860 174.911 176.600 0.286 0.000 0.887 62 E CA -1.653 54.916 56.400 0.282 0.000 0.769 62 E CB 1.859 31.652 29.700 0.154 0.000 1.187 62 E HN 0.173 8.724 8.360 0.318 0.000 0.416 63 L N 2.254 123.594 121.223 0.196 0.000 2.337 63 L HA 0.322 4.570 4.340 -0.152 0.000 0.269 63 L C -0.857 175.965 176.870 -0.080 0.000 1.018 63 L CA -0.875 53.903 54.840 -0.104 0.000 0.876 63 L CB 1.684 43.505 42.059 -0.397 0.000 1.236 63 L HN 0.787 9.074 8.230 0.290 0.118 0.436 64 R N 4.493 124.958 120.500 -0.058 0.000 2.817 64 R HA -0.128 4.207 4.340 -0.010 0.000 0.264 64 R C -1.253 174.979 176.300 -0.113 0.000 1.009 64 R CA 1.498 57.568 56.100 -0.049 0.000 1.133 64 R CB 0.506 30.788 30.300 -0.030 0.000 1.013 64 R HN 0.289 8.537 8.270 -0.036 0.000 0.453 65 V N -5.903 113.966 119.914 -0.075 0.000 3.178 65 V HA 0.245 4.326 4.120 -0.140 -0.045 0.302 65 V C -2.432 173.617 176.094 -0.075 0.000 1.262 65 V CA -2.020 60.217 62.300 -0.105 0.000 1.030 65 V CB 4.028 35.764 31.823 -0.145 0.000 1.074 65 V HN -0.106 8.070 8.190 -0.024 0.000 0.438 66 R N -0.571 119.868 120.500 -0.103 0.000 2.621 66 R HA 0.366 4.599 4.340 -0.178 0.000 0.284 66 R C -1.140 175.066 176.300 -0.158 0.000 0.998 66 R CA -0.548 55.472 56.100 -0.134 0.000 0.895 66 R CB 3.506 33.752 30.300 -0.091 0.000 1.195 66 R HN 0.272 8.507 8.270 -0.105 -0.029 0.450 67 T N 1.054 115.445 114.554 -0.272 0.000 3.750 67 T HA 0.030 4.372 4.350 -0.181 -0.100 0.210 67 T C 0.443 174.695 174.700 -0.747 0.000 0.699 67 T CA 0.758 62.647 62.100 -0.352 0.000 1.027 67 T CB 0.296 68.974 68.868 -0.318 0.000 0.856 67 T HN -0.074 7.966 8.240 -0.333 0.000 0.334 68 G N 1.912 110.137 108.800 -0.959 0.000 3.028 68 G HA2 -0.103 2.481 3.960 -2.293 0.000 0.205 68 G HA3 -0.103 3.311 3.960 -0.909 0.000 0.205 68 G C -0.826 173.764 174.900 -0.517 0.000 1.182 68 G CA 1.081 45.480 45.100 -1.169 0.000 0.860 68 G HN 0.353 8.162 8.290 -0.802 0.000 0.507 69 G N -2.747 105.843 108.800 -0.350 0.000 4.213 69 G HA2 0.135 4.115 3.960 0.034 0.000 0.274 69 G HA3 0.135 4.011 3.960 -0.140 0.000 0.274 69 G C -0.251 174.658 174.900 0.015 0.000 1.033 69 G CA -0.815 44.231 45.100 -0.091 0.000 0.822 69 G HN -0.461 7.413 8.290 -0.425 0.161 0.432 70 D N 2.416 122.858 120.400 0.071 0.000 2.137 70 D HA -0.298 4.376 4.640 0.057 0.000 0.189 70 D C 0.451 176.840 176.300 0.149 0.000 0.998 70 D CA 2.819 56.895 54.000 0.126 0.000 0.839 70 D CB 0.258 41.186 40.800 0.213 0.000 0.962 70 D HN -0.198 8.086 8.370 0.011 0.093 0.446 71 G N -4.709 104.242 108.800 0.252 0.000 4.250 71 G HA2 0.141 4.169 3.960 0.114 0.000 0.242 71 G HA3 0.141 4.171 3.960 0.117 0.000 0.242 71 G C 0.082 175.097 174.900 0.192 0.000 1.075 71 G CA -0.697 44.500 45.100 0.163 0.000 0.846 71 G HN 0.096 8.658 8.290 0.454 0.000 0.445 72 W N -0.109 121.192 121.300 0.001 0.000 1.625 72 W HA -0.217 4.458 4.660 0.025 0.000 0.324 72 W C -0.096 176.424 176.519 0.000 0.000 1.397 72 W CA 1.022 58.372 57.345 0.008 0.000 1.629 72 W CB 0.111 29.569 29.460 -0.004 0.000 1.463 72 W HN -0.305 8.268 8.180 0.654 0.000 0.762 73 S N -0.919 114.944 115.700 0.272 0.000 2.571 73 S HA 0.461 5.003 4.470 0.120 0.000 0.284 73 S C -2.591 172.109 174.600 0.168 0.000 1.128 73 S CA -2.639 55.649 58.200 0.147 0.000 0.970 73 S CB 1.995 65.232 63.200 0.062 0.000 1.039 73 S HN 0.065 8.477 8.310 0.384 0.129 0.485 74 P HA -0.040 4.468 4.420 0.147 0.000 0.261 74 P C -1.773 175.601 177.300 0.123 0.000 1.203 74 P CA 0.034 63.207 63.100 0.122 0.000 0.767 74 P CB -0.081 31.665 31.700 0.077 0.000 0.785 75 V N 3.374 123.406 119.914 0.196 0.000 2.864 75 V HA 0.113 4.270 4.120 0.062 0.000 0.314 75 V C -0.635 175.624 176.094 0.275 0.000 1.073 75 V CA -2.416 59.971 62.300 0.144 0.000 0.956 75 V CB 3.721 35.471 31.823 -0.120 0.000 1.023 75 V HN -0.384 7.974 8.190 0.279 0.000 0.435 76 K N 4.131 124.629 120.400 0.164 0.000 2.165 76 K HA -0.106 4.310 4.320 0.159 0.000 0.270 76 K C -0.540 176.265 176.600 0.341 0.000 1.091 76 K CA 0.471 56.870 56.287 0.187 0.000 1.019 76 K CB -0.847 31.716 32.500 0.105 0.000 1.101 76 K HN 0.386 8.679 8.250 0.071 0.000 0.397 77 G N 2.159 111.147 108.800 0.313 0.000 2.422 77 G HA2 0.187 4.334 3.960 0.311 0.000 0.317 77 G HA3 0.187 4.086 3.960 -0.102 0.000 0.317 77 G C -1.288 173.604 174.900 -0.012 0.000 1.210 77 G CA -0.956 44.238 45.100 0.156 0.000 0.930 77 G HN -0.407 8.026 8.290 0.239 0.000 0.468 78 E N 6.165 126.328 120.200 -0.062 0.000 2.508 78 E HA -0.391 3.921 4.350 -0.063 0.000 0.266 78 E C 0.561 177.042 176.600 -0.198 0.000 1.010 78 E CA 0.310 56.638 56.400 -0.120 0.000 0.955 78 E CB 0.182 29.793 29.700 -0.149 0.000 0.946 78 E HN 0.464 8.813 8.360 -0.018 0.000 0.454 79 G N 3.840 112.552 108.800 -0.146 0.000 2.248 79 G HA2 -0.227 3.659 3.960 -0.123 0.000 0.263 79 G HA3 -0.227 3.597 3.960 -0.228 0.000 0.263 79 G C -0.052 174.785 174.900 -0.106 0.000 1.082 79 G CA -0.551 44.456 45.100 -0.155 0.000 0.863 79 G HN 0.569 8.797 8.290 -0.104 0.000 0.495 80 G N -1.012 107.756 108.800 -0.053 0.000 5.186 80 G HA2 -0.447 3.518 3.960 0.009 0.000 0.291 80 G HA3 -0.447 3.506 3.960 -0.012 0.000 0.291 80 G C -0.429 174.488 174.900 0.027 0.000 1.394 80 G CA 0.210 45.305 45.100 -0.008 0.000 1.121 80 G HN 0.000 8.262 8.290 -0.048 0.000 0.802 81 K N 4.073 124.483 120.400 0.017 0.000 2.230 81 K HA -0.305 4.239 4.320 0.218 -0.093 0.253 81 K C -0.078 176.578 176.600 0.093 0.000 1.008 81 K CA 0.212 56.568 56.287 0.116 0.000 0.910 81 K CB 0.433 32.960 32.500 0.044 0.000 0.994 81 K HN -0.024 8.075 8.250 -0.038 0.128 0.495 82 G N -1.762 107.129 108.800 0.152 0.000 2.951 82 G HA2 -0.198 4.049 3.960 0.020 0.000 0.508 82 G HA3 -0.198 3.635 3.960 -0.212 0.000 0.508 82 G C -1.876 173.146 174.900 0.204 0.000 1.203 82 G CA -0.583 44.514 45.100 -0.006 0.000 1.209 82 G HN -0.448 7.992 8.290 0.251 0.000 0.552 83 V N -0.452 119.652 119.914 0.317 0.000 3.007 83 V HA 0.591 5.112 4.120 0.514 -0.092 0.311 83 V C -2.545 174.026 176.094 0.794 0.000 1.120 83 V CA -3.136 59.453 62.300 0.483 0.000 0.980 83 V CB 3.451 35.420 31.823 0.244 0.000 1.033 83 V HN -0.504 7.787 8.190 0.168 0.000 0.429 84 S N 1.768 117.811 115.700 0.573 0.000 2.513 84 S HA 1.112 6.227 4.470 0.567 -0.305 0.299 84 S C -0.367 174.272 174.600 0.066 0.000 1.087 84 S CA -1.311 57.111 58.200 0.371 0.000 1.012 84 S CB 2.927 66.155 63.200 0.048 0.000 1.044 84 S HN 0.599 9.124 8.310 0.359 0.000 0.485 85 R N 0.519 120.721 120.500 -0.497 0.000 2.810 85 R HA 0.524 4.677 4.340 -0.312 0.000 0.245 85 R C -2.324 173.714 176.300 -0.437 0.000 1.168 85 R CA -2.973 52.751 56.100 -0.627 0.000 1.096 85 R CB -1.167 28.264 30.300 -1.449 0.000 1.259 85 R HN -0.196 7.597 8.270 -0.862 -0.040 0.518 86 P HA -0.181 4.212 4.420 -0.246 -0.121 0.261 86 P C -0.608 176.404 177.300 -0.480 0.000 1.158 86 P CA 0.843 63.769 63.100 -0.290 0.000 0.758 86 P CB 0.102 31.682 31.700 -0.199 0.000 0.763 87 G N 0.040 108.462 108.800 -0.631 0.000 2.881 87 G HA2 0.101 2.433 3.960 -2.713 0.000 0.198 87 G HA3 0.101 3.554 3.960 -1.119 -0.165 0.198 87 G C 0.450 174.745 174.900 -1.010 0.000 1.081 87 G CA 0.135 44.404 45.100 -1.384 0.000 0.787 87 G HN 0.162 8.156 8.290 -0.409 0.050 0.622 88 Q N -0.720 118.873 119.800 -0.345 0.000 2.388 88 Q HA -0.478 3.850 4.340 -0.020 0.000 0.216 88 Q C 0.029 175.929 176.000 -0.166 0.000 0.997 88 Q CA 1.155 56.870 55.803 -0.148 0.000 0.923 88 Q CB -0.833 27.832 28.738 -0.121 0.000 0.922 88 Q HN -0.345 7.776 8.270 -0.248 0.000 0.435 89 E N -0.515 119.538 120.200 -0.244 0.000 2.481 89 E HA -0.162 4.165 4.350 -0.040 0.000 0.263 89 E C 0.356 177.013 176.600 0.095 0.000 0.992 89 E CA -0.402 55.964 56.400 -0.057 0.000 0.938 89 E CB 0.434 30.159 29.700 0.042 0.000 0.933 89 E HN -0.456 7.557 8.360 -0.397 0.109 0.453 90 E N 4.892 125.149 120.200 0.095 0.000 2.085 90 E HA -0.343 4.076 4.350 0.115 0.000 0.194 90 E C -0.531 176.193 176.600 0.206 0.000 0.994 90 E CA 2.326 58.797 56.400 0.118 0.000 0.801 90 E CB 0.539 30.268 29.700 0.050 0.000 0.743 90 E HN 0.394 8.780 8.360 0.044 0.000 0.453 91 Q N -3.942 115.948 119.800 0.149 0.000 2.541 91 Q HA 0.286 4.688 4.340 -0.070 -0.104 0.259 91 Q C -2.065 173.718 176.000 -0.363 0.000 0.974 91 Q CA -0.557 55.196 55.803 -0.083 0.000 0.955 91 Q CB 3.690 32.348 28.738 -0.134 0.000 1.517 91 Q HN -0.640 7.943 8.270 0.095 -0.256 0.412 92 V N -1.554 117.973 119.914 -0.645 0.000 2.525 92 V HA 0.536 4.176 4.120 -0.800 0.000 0.299 92 V C -1.546 174.227 176.094 -0.535 0.000 1.034 92 V CA -2.238 59.697 62.300 -0.608 0.000 0.863 92 V CB 2.326 33.996 31.823 -0.255 0.000 0.999 92 V HN 0.018 7.615 8.190 -0.988 0.000 0.423 93 F N 4.984 124.848 119.950 -0.143 0.000 2.421 93 F HA 0.244 4.543 4.527 -0.490 -0.067 0.358 93 F C -0.537 175.165 175.800 -0.163 0.000 1.115 93 F CA -1.482 56.349 58.000 -0.282 0.000 1.160 93 F CB -0.332 38.531 39.000 -0.228 0.000 1.123 93 F HN -0.005 7.281 8.300 -1.690 0.000 0.508 94 F N 0.407 120.476 119.950 0.199 0.000 2.408 94 F HA 0.368 5.053 4.527 0.263 0.000 0.344 94 F C -1.260 174.600 175.800 0.101 0.000 1.112 94 F CA -2.632 55.494 58.000 0.208 0.000 1.096 94 F CB 1.321 40.478 39.000 0.262 0.000 1.129 94 F HN -0.151 7.364 8.300 -1.307 0.000 0.486 95 D N 0.021 120.559 120.400 0.230 0.000 2.225 95 D HA 0.046 4.720 4.640 0.057 0.000 0.249 95 D C -0.786 175.576 176.300 0.103 0.000 1.052 95 D CA -1.211 52.856 54.000 0.112 0.000 0.909 95 D CB 1.883 42.723 40.800 0.066 0.000 1.186 95 D HN 0.215 8.744 8.370 0.264 0.000 0.431 96 V N -3.811 116.126 119.914 0.039 0.000 2.311 96 V HA 0.761 5.172 4.120 -0.033 -0.310 0.275 96 V C -1.370 174.681 176.094 -0.072 0.000 1.022 96 V CA -2.156 60.126 62.300 -0.030 0.000 0.830 96 V CB 0.582 32.362 31.823 -0.072 0.000 1.012 96 V HN -0.241 7.960 8.190 0.018 0.000 0.452 97 M N 8.082 127.642 119.600 -0.066 0.000 2.135 97 M HA 0.047 4.575 4.480 -0.059 -0.084 0.345 97 M C -1.598 174.648 176.300 -0.089 0.000 1.340 97 M CA -0.653 54.608 55.300 -0.065 0.000 1.162 97 M CB 0.808 33.382 32.600 -0.042 0.000 1.570 97 M HN 0.781 8.915 8.290 -0.061 0.120 0.454 98 A N 6.224 128.981 122.820 -0.105 0.000 2.444 98 A HA -0.062 4.319 4.320 -0.148 -0.149 0.287 98 A C -0.202 177.334 177.584 -0.080 0.000 1.195 98 A CA -0.258 51.706 52.037 -0.123 0.000 0.858 98 A CB 0.352 19.265 19.000 -0.146 0.000 1.117 98 A HN 0.230 8.315 8.150 -0.098 0.006 0.521 99 D N 6.882 127.241 120.400 -0.067 0.000 2.688 99 D HA 0.194 5.052 4.640 -0.038 -0.241 0.228 99 D C 0.663 176.943 176.300 -0.033 0.000 1.116 99 D CA -1.528 52.447 54.000 -0.042 0.000 1.023 99 D CB -0.742 40.038 40.800 -0.033 0.000 1.100 99 D HN 0.134 8.437 8.370 -0.075 0.022 0.487 100 G N 0.544 109.322 108.800 -0.036 0.000 2.629 100 G HA2 -0.186 3.761 3.960 -0.022 0.000 0.213 100 G HA3 -0.186 3.875 3.960 -0.030 -0.119 0.213 100 G C -0.679 174.215 174.900 -0.009 0.000 1.425 100 G CA 0.033 45.118 45.100 -0.024 0.000 0.929 100 G HN -0.082 8.089 8.290 -0.043 0.093 0.527 101 N N 0.348 119.044 118.700 -0.007 0.000 2.846 101 N HA -0.412 4.562 4.740 -0.002 -0.235 0.262 101 N C -1.188 174.326 175.510 0.006 0.000 1.137 101 N CA 0.179 53.229 53.050 -0.001 0.000 0.666 101 N CB -0.682 37.805 38.487 0.000 0.000 0.945 101 N HN -0.180 8.126 8.380 -0.011 0.067 0.567 102 Q N -0.646 119.158 119.800 0.007 0.000 7.947 102 Q HA -0.075 4.272 4.340 0.010 0.000 0.369 102 Q C -2.542 173.468 176.000 0.015 0.000 0.949 102 Q CA 0.524 56.334 55.803 0.012 0.000 0.540 102 Q CB 0.416 29.164 28.738 0.017 0.000 0.156 102 Q HN -0.113 8.159 8.270 0.003 0.000 0.898 103 D N -0.872 119.542 120.400 0.023 0.000 2.747 103 D HA 0.290 4.944 4.640 0.023 0.000 0.218 103 D C -1.472 174.859 176.300 0.052 0.000 1.230 103 D CA -0.010 54.009 54.000 0.032 0.000 0.774 103 D CB 3.327 44.147 40.800 0.034 0.000 1.667 103 D HN -0.023 8.362 8.370 0.026 0.000 0.499 104 I N -0.971 119.633 120.570 0.057 0.000 2.308 104 I HA 0.190 4.425 4.170 0.108 0.000 0.293 104 I C -1.043 175.207 176.117 0.222 0.000 1.078 104 I CA -0.592 60.770 61.300 0.103 0.000 1.292 104 I CB -0.701 37.292 38.000 -0.012 0.000 1.423 104 I HN 0.085 8.318 8.210 0.038 0.000 0.493 105 A N 7.188 130.156 122.820 0.247 0.000 2.616 105 A HA -0.226 4.157 4.320 0.104 0.000 0.242 105 A C -1.293 176.439 177.584 0.246 0.000 0.987 105 A CA -0.428 51.729 52.037 0.201 0.000 0.800 105 A CB -1.003 18.095 19.000 0.162 0.000 0.883 105 A HN 0.135 8.410 8.150 0.208 0.000 0.496 106 P HA -0.284 4.221 4.420 0.142 0.000 0.270 106 P C -0.298 176.997 177.300 -0.009 0.000 1.221 106 P CA 0.797 63.934 63.100 0.062 0.000 0.788 106 P CB 0.503 32.197 31.700 -0.010 0.000 0.904 107 G N -0.322 108.544 108.800 0.109 0.000 2.318 107 G HA2 -0.181 3.795 3.960 0.026 0.000 0.367 107 G HA3 -0.181 3.849 3.960 0.116 0.000 0.367 107 G C -2.671 172.346 174.900 0.195 0.000 1.260 107 G CA -0.570 44.607 45.100 0.128 0.000 1.055 107 G HN -0.250 7.995 8.290 0.119 0.116 0.484 108 E N 1.433 121.661 120.200 0.047 0.000 2.248 108 E HA 0.890 5.528 4.350 0.130 -0.209 0.267 108 E C -1.540 174.883 176.600 -0.295 0.000 0.877 108 E CA -2.634 53.753 56.400 -0.021 0.000 0.759 108 E CB 3.463 33.142 29.700 -0.034 0.000 1.182 108 E HN 0.050 8.429 8.360 0.032 0.000 0.418 109 Y N 1.951 122.104 120.300 -0.244 0.000 2.468 109 Y HA 0.152 4.398 4.550 -0.460 0.027 0.342 109 Y C -1.666 173.741 175.900 -0.822 0.000 1.021 109 Y CA -0.793 56.993 58.100 -0.522 0.000 1.079 109 Y CB 3.250 41.453 38.460 -0.428 0.000 1.226 109 Y HN 0.929 9.197 8.280 0.184 0.122 0.460 110 R N 1.515 121.538 120.500 -0.795 0.000 2.480 110 R HA 0.191 4.175 4.340 -0.594 0.000 0.306 110 R C -1.884 173.964 176.300 -0.754 0.000 0.958 110 R CA -0.999 54.702 56.100 -0.665 0.000 0.861 110 R CB 2.844 32.966 30.300 -0.296 0.000 1.171 110 R HN 0.480 8.366 8.270 -0.640 0.000 0.445 111 F N 5.603 125.565 119.950 0.019 0.000 2.499 111 F HA 0.198 4.862 4.527 0.000 -0.137 0.333 111 F C -1.159 174.649 175.800 0.014 0.000 1.138 111 F CA -1.534 56.471 58.000 0.010 0.000 0.945 111 F CB 2.463 41.468 39.000 0.008 0.000 1.181 111 F HN 0.807 8.776 8.300 -0.307 0.146 0.435 112 S N 3.678 119.484 115.700 0.177 0.000 2.438 112 S HA 0.438 5.057 4.470 0.115 -0.080 0.316 112 S C -1.053 173.652 174.600 0.175 0.000 1.084 112 S CA -0.413 57.874 58.200 0.145 0.000 1.107 112 S CB 1.369 64.642 63.200 0.122 0.000 0.981 112 S HN 0.474 9.034 8.310 0.171 -0.148 0.466 113 V N 3.366 123.345 119.914 0.108 0.000 3.489 113 V HA 0.441 4.805 4.120 -0.058 -0.279 0.297 113 V C -0.480 175.502 176.094 -0.186 0.000 1.071 113 V CA -1.204 61.087 62.300 -0.016 0.000 1.074 113 V CB 1.652 33.514 31.823 0.065 0.000 1.188 113 V HN 0.294 8.427 8.190 0.095 0.114 0.458 114 G N 0.610 108.950 108.800 -0.767 0.000 3.870 114 G HA2 -0.027 3.659 3.960 -0.417 0.000 0.239 114 G HA3 -0.027 3.225 3.960 -1.234 -0.032 0.239 114 G C -1.978 171.769 174.900 -1.921 0.000 3.909 114 G CA -0.022 44.352 45.100 -1.211 0.000 0.525 114 G HN -0.044 7.861 8.290 -0.642 0.000 0.243 115 G N -0.545 107.778 108.800 -0.794 0.000 2.639 115 G HA2 0.052 3.859 3.960 -0.659 0.000 0.312 115 G HA3 0.052 3.901 3.960 -0.185 0.000 0.312 115 G C -0.285 174.478 174.900 -0.229 0.000 0.911 115 G CA -1.285 43.521 45.100 -0.490 0.000 1.410 115 G HN -0.302 7.737 8.290 -0.419 0.000 0.469 116 A N 7.720 130.429 122.820 -0.184 0.000 1.877 116 A HA -0.173 4.203 4.320 0.092 0.000 0.216 116 A C -0.482 177.182 177.584 0.132 0.000 1.186 116 A CA 2.342 54.437 52.037 0.096 0.000 0.620 116 A CB 0.323 19.500 19.000 0.294 0.000 0.822 116 A HN 0.427 8.339 8.150 -0.396 0.000 0.443 117 c N -8.069 110.645 118.600 0.189 0.000 5.913 117 c HA -0.371 4.510 4.570 0.432 -0.051 0.308 117 c C -1.792 172.171 174.090 -0.211 0.000 2.258 117 c CA 0.638 57.089 56.329 0.203 0.000 2.022 117 c CB -1.734 40.975 42.510 0.332 0.000 3.070 117 c HN -0.476 7.945 8.230 0.226 -0.056 0.376 118 V N 2.456 122.312 119.914 -0.095 0.000 2.532 118 V HA 0.016 3.843 4.120 -0.488 0.000 0.295 118 V C -1.096 175.005 176.094 0.013 0.000 1.041 118 V CA -0.672 61.549 62.300 -0.132 0.000 0.926 118 V CB 1.444 33.308 31.823 0.070 0.000 0.992 118 V HN -0.676 7.433 8.190 0.050 0.112 0.457 119 V N 5.302 125.220 119.914 0.007 0.000 2.340 119 V HA 0.356 4.529 4.120 0.089 0.000 0.277 119 V C -2.240 173.893 176.094 0.064 0.000 1.017 119 V CA -4.433 57.884 62.300 0.028 0.000 0.820 119 V CB -0.789 30.976 31.823 -0.096 0.000 1.028 119 V HN 0.354 8.557 8.190 0.021 0.000 0.436 120 P HA 0.045 4.518 4.420 0.088 0.000 0.268 120 P C -1.657 175.681 177.300 0.064 0.000 1.204 120 P CA -0.053 63.098 63.100 0.086 0.000 0.768 120 P CB 0.577 32.337 31.700 0.100 0.000 0.842 121 Q N 1.091 120.924 119.800 0.055 0.000 2.693 121 Q HA 0.214 4.578 4.340 0.040 0.000 0.306 121 Q C -1.447 174.574 176.000 0.036 0.000 0.969 121 Q CA -1.377 54.450 55.803 0.040 0.000 0.757 121 Q CB 4.202 32.957 28.738 0.028 0.000 1.494 121 Q HN 0.012 8.466 8.270 0.059 -0.148 0.459 122 E N 0.095 120.311 120.200 0.027 0.000 1.909 122 E HA -0.234 4.130 4.350 0.024 0.000 0.253 122 E C -0.951 175.660 176.600 0.019 0.000 1.268 122 E CA 0.606 57.019 56.400 0.022 0.000 0.999 122 E CB -0.751 28.959 29.700 0.016 0.000 1.072 122 E HN 0.111 8.485 8.360 0.024 0.000 0.428 123 D N 3.974 124.388 120.400 0.022 0.000 2.392 123 D HA 0.064 4.712 4.640 0.013 0.000 0.246 123 D C -0.356 175.954 176.300 0.016 0.000 1.013 123 D CA -1.132 52.879 54.000 0.018 0.000 0.993 123 D CB 1.549 42.363 40.800 0.023 0.000 1.219 123 D HN -0.231 8.144 8.370 0.028 0.012 0.538 124 N N -0.824 117.883 118.700 0.011 0.000 2.083 124 N HA -0.174 4.570 4.740 0.007 0.000 0.190 124 N C -0.114 175.403 175.510 0.011 0.000 1.047 124 N CA 1.413 54.468 53.050 0.008 0.000 0.845 124 N CB 0.541 39.031 38.487 0.005 0.000 1.025 124 N HN 0.111 8.496 8.380 0.009 0.000 0.428 125 K N -0.292 120.116 120.400 0.014 0.000 2.443 125 K HA 0.275 4.606 4.320 0.019 0.000 0.252 125 K C -1.440 175.177 176.600 0.028 0.000 0.933 125 K CA -0.513 55.785 56.287 0.018 0.000 0.792 125 K CB -0.296 32.212 32.500 0.014 0.000 1.185 125 K HN -0.181 8.076 8.250 0.012 0.000 0.425 126 Q N -1.206 118.619 119.800 0.043 0.000 2.736 126 Q HA 0.137 4.509 4.340 0.054 0.000 0.273 126 Q C -0.481 175.578 176.000 0.099 0.000 0.948 126 Q CA -0.382 55.458 55.803 0.062 0.000 0.854 126 Q CB 0.507 29.280 28.738 0.060 0.000 1.569 126 Q HN -0.081 8.214 8.270 0.041 0.000 0.405 127 G N 0.260 109.136 108.800 0.125 0.000 2.393 127 G HA2 -0.081 4.018 3.960 0.232 0.000 0.268 127 G HA3 -0.081 3.995 3.960 0.194 0.000 0.268 127 G C -1.821 173.274 174.900 0.325 0.000 1.472 127 G CA -0.052 45.178 45.100 0.218 0.000 1.059 127 G HN 0.284 8.633 8.290 0.099 0.000 0.555 128 F N -3.790 116.184 119.950 0.039 0.000 2.722 128 F HA 0.352 4.906 4.527 0.046 0.000 0.336 128 F C -1.293 174.537 175.800 0.051 0.000 1.216 128 F CA -1.091 56.934 58.000 0.042 0.000 1.065 128 F CB 1.235 40.256 39.000 0.034 0.000 1.325 128 F HN -0.281 8.228 8.300 0.348 0.000 0.524 129 T N 1.698 116.188 114.554 -0.107 0.000 3.298 129 T HA 0.190 4.324 4.350 -0.359 0.000 0.318 129 T C -2.014 172.674 174.700 -0.019 0.000 1.165 129 T CA -2.957 59.041 62.100 -0.169 0.000 1.557 129 T CB -0.197 68.613 68.868 -0.097 0.000 0.898 129 T HN -0.100 8.169 8.240 0.049 0.000 0.585 130 P HA 0.475 4.946 4.420 0.085 0.000 0.213 130 P C -1.167 176.156 177.300 0.038 0.000 1.861 130 P CA -0.357 62.777 63.100 0.057 0.000 1.076 130 P CB -0.332 31.418 31.700 0.082 0.000 1.867 131 S N 1.449 117.187 115.700 0.063 0.000 3.102 131 S HA 0.070 4.554 4.470 0.022 0.000 0.265 131 S C -0.364 174.355 174.600 0.199 0.000 1.072 131 S CA -0.077 58.165 58.200 0.070 0.000 0.946 131 S CB 1.390 64.615 63.200 0.042 0.000 0.901 131 S HN -0.278 8.045 8.310 0.090 0.041 0.437 132 G N 1.519 110.472 108.800 0.254 0.000 2.870 132 G HA2 -0.184 3.935 3.960 0.264 0.000 0.685 132 G HA3 -0.184 4.217 3.960 0.735 0.000 0.685 132 G C -0.225 174.891 174.900 0.360 0.000 1.556 132 G CA -0.608 44.731 45.100 0.398 0.000 1.042 132 G HN -0.132 8.259 8.290 0.168 0.000 0.592 133 T N 0.831 115.502 114.554 0.195 0.000 2.649 133 T HA -0.185 4.242 4.350 0.130 0.000 0.337 133 T C -0.663 174.169 174.700 0.220 0.000 1.070 133 T CA 2.089 64.268 62.100 0.131 0.000 1.052 133 T CB 0.600 69.486 68.868 0.029 0.000 0.994 133 T HN 0.047 8.359 8.240 0.119 0.000 0.544 134 T N -4.518 110.130 114.554 0.156 0.000 2.923 134 T HA 0.501 5.217 4.350 0.290 -0.192 0.311 134 T C -1.489 173.271 174.700 0.100 0.000 1.183 134 T CA -2.160 60.057 62.100 0.195 0.000 1.020 134 T CB 3.752 72.740 68.868 0.199 0.000 1.165 134 T HN 0.007 8.310 8.240 0.105 0.000 0.482 135 G N 1.782 110.638 108.800 0.093 0.000 2.698 135 G HA2 0.294 4.267 3.960 0.022 0.000 0.293 135 G HA3 0.294 4.261 3.960 0.011 0.000 0.293 135 G C -2.348 172.579 174.900 0.046 0.000 1.437 135 G CA -0.516 44.607 45.100 0.038 0.000 0.852 135 G HN 0.426 8.747 8.290 0.144 0.056 0.499 136 T N -3.176 111.381 114.554 0.005 0.000 2.938 136 T HA 0.270 4.732 4.350 0.042 -0.086 0.285 136 T C -0.694 174.017 174.700 0.019 0.000 1.028 136 T CA -1.971 60.137 62.100 0.014 0.000 1.005 136 T CB 2.508 71.371 68.868 -0.008 0.000 1.157 136 T HN -0.093 8.127 8.240 -0.033 0.000 0.550 137 T N -0.440 114.144 114.554 0.050 0.000 4.227 137 T HA 0.033 4.415 4.350 0.054 0.000 0.299 137 T C -2.087 172.675 174.700 0.105 0.000 0.686 137 T CA 0.499 62.666 62.100 0.112 0.000 0.900 137 T CB 1.924 70.915 68.868 0.205 0.000 1.229 137 T HN -0.027 8.223 8.240 0.016 0.000 0.466 138 K N 4.856 125.254 120.400 -0.003 0.000 2.221 138 K HA 0.461 4.566 4.320 -0.416 -0.034 0.258 138 K C -1.514 175.095 176.600 0.014 0.000 0.944 138 K CA -1.667 54.539 56.287 -0.134 0.000 0.823 138 K CB 2.554 34.971 32.500 -0.138 0.000 1.113 138 K HN 0.003 8.257 8.250 0.007 0.000 0.431 139 L N 4.522 125.780 121.223 0.057 0.000 2.255 139 L HA 0.204 4.633 4.340 0.149 0.000 0.289 139 L C -0.270 176.705 176.870 0.176 0.000 1.046 139 L CA -0.803 54.145 54.840 0.181 0.000 0.816 139 L CB 0.191 42.415 42.059 0.276 0.000 1.197 139 L HN 0.651 8.635 8.230 -0.126 0.170 0.427 140 T N 8.022 122.646 114.554 0.117 0.000 2.739 140 T HA 0.040 4.454 4.350 0.106 0.000 0.298 140 T C -0.847 173.927 174.700 0.125 0.000 0.929 140 T CA 0.486 62.648 62.100 0.103 0.000 1.014 140 T CB -0.451 68.452 68.868 0.058 0.000 0.914 140 T HN 0.455 8.751 8.240 0.093 0.000 0.509 141 V N 8.134 128.154 119.914 0.177 0.000 2.472 141 V HA 0.279 4.480 4.120 0.134 0.000 0.290 141 V C -1.084 175.078 176.094 0.113 0.000 1.037 141 V CA -1.478 60.925 62.300 0.173 0.000 0.908 141 V CB 1.290 33.293 31.823 0.300 0.000 0.985 141 V HN 1.008 9.227 8.190 0.209 0.096 0.454 142 T N 0.000 114.601 114.554 0.079 0.000 3.816 142 T HA 0.000 4.375 4.350 0.042 0.000 0.228 142 T CA 0.000 62.129 62.100 0.048 0.000 1.349 142 T CB 0.000 68.889 68.868 0.036 0.000 0.612 142 T HN 0.000 8.287 8.240 0.079 0.000 0.658