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 2af2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.361 4.320 0.068 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 4.627 119.208 114.554 0.045 0.000 2.752 2 T HA -0.063 4.411 4.350 0.031 -0.105 0.295 2 T C -0.825 173.895 174.700 0.034 0.000 0.923 2 T CA -0.203 61.917 62.100 0.033 0.000 1.112 2 T CB 0.041 68.922 68.868 0.021 0.000 0.884 2 T HN 0.022 8.289 8.240 0.045 0.000 0.525 3 K N 8.119 128.537 120.400 0.029 0.000 2.258 3 K HA 0.605 5.155 4.320 -0.001 -0.230 0.284 3 K C -1.108 175.501 176.600 0.015 0.000 1.051 3 K CA -1.330 54.963 56.287 0.011 0.000 0.923 3 K CB 1.310 33.812 32.500 0.004 0.000 1.046 3 K HN 0.111 8.381 8.250 0.033 0.000 0.474 4 A N 4.544 127.387 122.820 0.039 0.000 2.242 4 A HA 0.262 4.638 4.320 -0.001 -0.057 0.304 4 A C -1.890 175.743 177.584 0.081 0.000 1.100 4 A CA -1.655 50.401 52.037 0.033 0.000 0.860 4 A CB 2.259 21.231 19.000 -0.047 0.000 1.168 4 A HN 0.713 8.792 8.150 0.072 0.115 0.503 5 V N -2.236 117.717 119.914 0.065 0.000 2.524 5 V HA 0.450 4.618 4.120 0.080 0.000 0.297 5 V C -2.963 173.181 176.094 0.084 0.000 1.035 5 V CA -1.857 60.485 62.300 0.070 0.000 0.867 5 V CB 3.216 35.056 31.823 0.028 0.000 1.004 5 V HN 0.597 8.693 8.190 0.012 0.101 0.426 6 A N 8.702 131.610 122.820 0.146 0.000 2.258 6 A HA 0.738 5.293 4.320 0.069 -0.194 0.316 6 A C -1.717 175.913 177.584 0.077 0.000 1.279 6 A CA -2.186 49.925 52.037 0.123 0.000 0.876 6 A CB 2.305 21.449 19.000 0.239 0.000 1.170 6 A HN 0.776 9.024 8.150 0.163 0.000 0.520 7 V N 5.922 125.863 119.914 0.044 0.000 2.275 7 V HA 0.244 4.389 4.120 0.041 0.000 0.272 7 V C -1.517 174.592 176.094 0.026 0.000 1.028 7 V CA -1.149 61.171 62.300 0.033 0.000 0.810 7 V CB -0.391 31.444 31.823 0.021 0.000 1.043 7 V HN -0.200 8.009 8.190 0.032 0.000 0.453 8 L N 8.476 129.720 121.223 0.035 0.000 2.292 8 L HA 0.264 4.719 4.340 0.011 -0.109 0.284 8 L C -0.729 176.154 176.870 0.022 0.000 1.065 8 L CA -0.346 54.509 54.840 0.026 0.000 0.806 8 L CB 0.739 42.822 42.059 0.040 0.000 1.175 8 L HN 0.857 9.118 8.230 0.052 0.000 0.431 9 K N 2.075 122.481 120.400 0.011 0.000 2.482 9 K HA 0.506 4.833 4.320 0.011 0.000 0.251 9 K C -0.257 176.344 176.600 0.002 0.000 0.936 9 K CA -0.888 55.403 56.287 0.007 0.000 0.791 9 K CB 4.066 36.569 32.500 0.005 0.000 1.213 9 K HN 0.183 8.436 8.250 0.005 0.000 0.428 10 G N 2.998 111.799 108.800 0.002 0.000 2.606 10 G HA2 0.085 4.043 3.960 -0.004 0.000 0.213 10 G HA3 0.085 4.045 3.960 -0.000 0.000 0.213 10 G C -1.845 173.054 174.900 -0.001 0.000 2.020 10 G CA -0.547 44.552 45.100 -0.001 0.000 0.814 10 G HN 0.187 8.479 8.290 0.004 0.000 0.685 11 D N 0.063 120.463 120.400 -0.000 0.000 2.736 11 D HA 0.250 4.889 4.640 -0.000 0.000 0.243 11 D C 0.565 176.865 176.300 0.000 0.000 1.304 11 D CA -0.231 53.769 54.000 0.000 0.000 0.934 11 D CB 2.075 42.876 40.800 0.001 0.000 1.382 11 D HN -0.535 7.835 8.370 -0.000 0.000 0.571 12 G N 5.660 114.460 108.800 0.001 0.000 2.805 12 G HA2 -0.395 3.566 3.960 0.001 0.000 0.360 12 G HA3 -0.395 3.566 3.960 0.001 0.000 0.360 12 G C -1.273 173.628 174.900 0.001 0.000 1.164 12 G CA 1.843 46.944 45.100 0.001 0.000 0.954 12 G HN 0.526 8.816 8.290 0.001 0.000 0.597 13 P HA -0.054 4.366 4.420 -0.001 0.000 0.230 13 P C -0.893 176.404 177.300 -0.005 0.000 1.158 13 P CA 0.777 63.875 63.100 -0.002 0.000 0.769 13 P CB 0.215 31.913 31.700 -0.003 0.000 0.807 14 V N 0.819 120.730 119.914 -0.005 0.000 2.408 14 V HA 0.056 4.403 4.120 -0.015 -0.235 0.267 14 V C -1.226 174.869 176.094 0.001 0.000 1.047 14 V CA -0.112 62.184 62.300 -0.007 0.000 0.937 14 V CB -0.442 31.376 31.823 -0.007 0.000 0.999 14 V HN -0.036 8.001 8.190 -0.003 0.152 0.472 15 Q N 6.784 126.587 119.800 0.005 0.000 2.544 15 Q HA 0.600 5.061 4.340 0.020 -0.109 0.291 15 Q C -1.428 174.593 176.000 0.034 0.000 1.068 15 Q CA -1.598 54.216 55.803 0.018 0.000 0.785 15 Q CB 4.798 33.547 28.738 0.019 0.000 1.481 15 Q HN 0.656 8.924 8.270 -0.003 0.000 0.430 16 G N -0.589 108.245 108.800 0.057 0.000 2.753 16 G HA2 0.480 4.640 3.960 0.083 0.000 0.282 16 G HA3 0.480 4.535 3.960 0.158 0.000 0.282 16 G C -3.110 171.847 174.900 0.094 0.000 1.512 16 G CA -0.106 45.054 45.100 0.100 0.000 1.076 16 G HN 0.567 8.796 8.290 0.047 0.089 0.545 17 I N 6.528 127.141 120.570 0.072 0.000 2.359 17 I HA 1.033 5.430 4.170 0.060 -0.191 0.294 17 I C -2.575 173.570 176.117 0.047 0.000 0.987 17 I CA -2.984 58.350 61.300 0.056 0.000 1.225 17 I CB 2.404 40.428 38.000 0.039 0.000 1.366 17 I HN 0.231 8.476 8.210 0.059 0.000 0.466 18 I N 8.199 128.782 120.570 0.022 0.000 2.512 18 I HA 0.302 4.545 4.170 -0.168 -0.173 0.287 18 I C -1.874 174.130 176.117 -0.189 0.000 1.069 18 I CA -2.021 59.211 61.300 -0.113 0.000 1.056 18 I CB 2.946 40.898 38.000 -0.081 0.000 1.229 18 I HN -0.003 8.238 8.210 0.051 0.000 0.429 19 N N 6.174 124.615 118.700 -0.433 0.000 2.498 19 N HA 0.389 5.203 4.740 -0.177 -0.180 0.287 19 N C -1.165 173.913 175.510 -0.721 0.000 1.097 19 N CA -0.726 52.028 53.050 -0.493 0.000 0.973 19 N CB 2.157 40.226 38.487 -0.695 0.000 1.153 19 N HN 0.515 8.568 8.380 -0.546 0.000 0.472 20 F N 0.501 120.220 119.950 -0.385 0.000 2.325 20 F HA 0.242 4.575 4.527 -0.324 0.000 0.369 20 F C -0.595 175.047 175.800 -0.264 0.000 1.095 20 F CA -1.118 56.704 58.000 -0.296 0.000 1.082 20 F CB 0.927 39.838 39.000 -0.149 0.000 1.289 20 F HN -0.032 8.322 8.300 0.091 0.000 0.462 21 E N 6.197 126.277 120.200 -0.201 0.000 2.129 21 E HA 0.139 4.602 4.350 -0.006 -0.117 0.283 21 E C -1.681 174.961 176.600 0.070 0.000 1.080 21 E CA -1.110 55.272 56.400 -0.031 0.000 0.867 21 E CB 0.470 30.227 29.700 0.094 0.000 1.056 21 E HN 0.878 9.003 8.360 -0.392 0.000 0.404 22 Q N 8.870 128.713 119.800 0.070 0.000 2.353 22 Q HA 0.419 4.806 4.340 0.079 0.000 0.268 22 Q C -0.863 175.174 176.000 0.061 0.000 1.045 22 Q CA -2.420 53.424 55.803 0.069 0.000 0.811 22 Q CB 4.149 32.922 28.738 0.058 0.000 1.305 22 Q HN 0.619 8.923 8.270 0.057 0.000 0.447 23 K N 6.046 126.481 120.400 0.058 0.000 2.284 23 K HA -0.029 4.391 4.320 0.054 -0.067 0.198 23 K C -0.128 176.496 176.600 0.039 0.000 1.048 23 K CA 1.110 57.428 56.287 0.052 0.000 0.987 23 K CB -0.005 32.528 32.500 0.054 0.000 0.800 23 K HN 0.675 8.961 8.250 0.059 0.000 0.486 24 E N -0.435 119.786 120.200 0.035 0.000 3.788 24 E HA 0.071 4.435 4.350 0.025 0.000 0.252 24 E C -0.733 175.881 176.600 0.023 0.000 1.028 24 E CA -0.440 55.976 56.400 0.027 0.000 0.965 24 E CB 0.498 30.213 29.700 0.024 0.000 2.914 24 E HN -0.263 8.119 8.360 0.038 0.000 0.544 25 S N -5.126 110.586 115.700 0.021 0.000 2.551 25 S HA 0.146 4.624 4.470 0.012 0.000 0.276 25 S C -0.231 174.379 174.600 0.016 0.000 1.051 25 S CA 0.473 58.682 58.200 0.015 0.000 1.377 25 S CB 1.628 64.834 63.200 0.010 0.000 1.208 25 S HN -0.341 7.983 8.310 0.022 0.000 0.656 26 N N 1.674 120.387 118.700 0.021 0.000 2.168 26 N HA 0.459 5.213 4.740 0.022 0.000 0.216 26 N C 0.456 175.983 175.510 0.028 0.000 1.259 26 N CA 0.497 53.561 53.050 0.023 0.000 0.902 26 N CB 3.289 41.789 38.487 0.022 0.000 1.079 26 N HN 0.238 9.041 8.380 0.023 -0.410 0.507 27 G N 1.733 110.551 108.800 0.031 0.000 2.651 27 G HA2 0.168 4.148 3.960 0.033 0.000 0.260 27 G HA3 0.168 4.322 3.960 0.036 -0.173 0.260 27 G C -2.436 172.491 174.900 0.045 0.000 1.216 27 G CA -1.022 44.099 45.100 0.036 0.000 0.913 27 G HN 0.019 8.866 8.290 0.029 -0.540 0.535 28 P HA 0.293 4.784 4.420 0.064 -0.033 0.276 28 P C -1.254 176.092 177.300 0.077 0.000 1.244 28 P CA -0.802 62.335 63.100 0.062 0.000 0.801 28 P CB 1.564 33.297 31.700 0.055 0.000 1.006 29 V N -1.003 118.968 119.914 0.096 0.000 2.555 29 V HA 0.405 4.735 4.120 0.108 -0.146 0.302 29 V C -0.999 175.162 176.094 0.112 0.000 1.038 29 V CA -2.098 60.272 62.300 0.117 0.000 0.887 29 V CB 2.417 34.344 31.823 0.174 0.000 0.991 29 V HN 0.740 8.988 8.190 0.097 0.000 0.434 30 K N 6.939 127.414 120.400 0.125 0.000 2.248 30 K HA 0.264 4.800 4.320 0.160 -0.120 0.281 30 K C -1.796 174.844 176.600 0.068 0.000 1.054 30 K CA -0.599 55.798 56.287 0.184 0.000 0.903 30 K CB 1.271 33.968 32.500 0.329 0.000 1.077 30 K HN 0.604 8.928 8.250 0.123 0.000 0.474 31 V N 5.527 125.458 119.914 0.027 0.000 2.588 31 V HA 0.914 4.838 4.120 -0.646 -0.192 0.304 31 V C -1.598 174.462 176.094 -0.057 0.000 1.042 31 V CA -2.069 60.048 62.300 -0.305 0.000 0.877 31 V CB 2.363 33.934 31.823 -0.421 0.000 0.996 31 V HN 0.877 9.007 8.190 0.114 0.128 0.425 32 W N 2.204 123.382 121.300 -0.203 0.000 3.146 32 W HA 0.510 5.206 4.660 -0.137 -0.118 0.319 32 W C -2.809 173.638 176.519 -0.120 0.000 1.258 32 W CA -1.212 56.051 57.345 -0.137 0.000 1.189 32 W CB 2.641 32.048 29.460 -0.088 0.000 1.412 32 W HN 0.612 8.256 8.180 -0.893 0.000 0.567 33 G N -2.071 106.813 108.800 0.139 0.000 2.337 33 G HA2 -0.052 4.022 3.960 0.189 0.000 0.298 33 G HA3 -0.052 4.074 3.960 0.003 -0.163 0.298 33 G C -3.132 171.785 174.900 0.028 0.000 1.335 33 G CA 0.412 45.563 45.100 0.085 0.000 0.875 33 G HN -0.164 8.227 8.290 0.168 0.000 0.579 34 S N 0.538 116.253 115.700 0.025 0.000 2.478 34 S HA 0.719 5.382 4.470 -0.028 -0.210 0.312 34 S C -0.286 174.309 174.600 -0.009 0.000 1.094 34 S CA -2.188 56.011 58.200 -0.003 0.000 1.081 34 S CB 1.640 64.848 63.200 0.012 0.000 1.007 34 S HN -0.150 8.183 8.310 0.039 0.000 0.475 35 I N 6.273 126.815 120.570 -0.046 0.000 2.337 35 I HA 0.475 4.813 4.170 0.013 -0.161 0.285 35 I C -0.970 175.114 176.117 -0.055 0.000 1.041 35 I CA -1.726 59.554 61.300 -0.034 0.000 1.199 35 I CB -0.730 37.230 38.000 -0.067 0.000 1.370 35 I HN 1.063 9.109 8.210 -0.082 0.115 0.470 36 K N 4.790 125.170 120.400 -0.033 0.000 2.281 36 K HA 0.898 5.385 4.320 -0.054 -0.199 0.242 36 K C 0.555 177.130 176.600 -0.041 0.000 0.971 36 K CA -2.489 53.775 56.287 -0.038 0.000 0.834 36 K CB 3.337 35.825 32.500 -0.019 0.000 1.181 36 K HN 0.572 8.814 8.250 -0.012 0.000 0.435 37 G N 0.116 108.890 108.800 -0.043 0.000 2.157 37 G HA2 -0.402 3.542 3.960 -0.027 0.000 0.239 37 G HA3 -0.402 3.625 3.960 -0.031 -0.085 0.239 37 G C -0.483 174.376 174.900 -0.069 0.000 0.982 37 G CA 0.410 45.486 45.100 -0.040 0.000 0.650 37 G HN 0.295 8.462 8.290 -0.041 0.098 0.527 38 L N -2.133 119.017 121.223 -0.121 0.000 2.468 38 L HA 0.171 4.377 4.340 -0.224 0.000 0.254 38 L C -0.312 176.517 176.870 -0.068 0.000 1.171 38 L CA -0.344 54.370 54.840 -0.210 0.000 0.809 38 L CB 0.881 42.674 42.059 -0.444 0.000 1.155 38 L HN -0.461 7.663 8.230 -0.106 0.043 0.473 39 T N 0.217 114.781 114.554 0.017 0.000 2.943 39 T HA 0.225 4.607 4.350 0.053 0.000 0.284 39 T C -0.858 173.950 174.700 0.181 0.000 1.015 39 T CA -1.413 60.746 62.100 0.097 0.000 1.042 39 T CB 1.599 70.534 68.868 0.111 0.000 1.055 39 T HN 0.325 8.572 8.240 0.012 0.000 0.500 40 E N 3.067 123.336 120.200 0.114 0.000 2.422 40 E HA -0.341 4.115 4.350 0.105 -0.043 0.260 40 E C 0.387 177.056 176.600 0.116 0.000 1.108 40 E CA 0.783 57.244 56.400 0.102 0.000 0.943 40 E CB 0.028 29.759 29.700 0.051 0.000 0.961 40 E HN 0.165 8.571 8.360 0.076 0.000 0.443 41 G N 0.435 109.284 108.800 0.083 0.000 2.685 41 G HA2 -0.270 3.700 3.960 0.016 0.000 0.387 41 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.387 41 G C -1.905 173.009 174.900 0.023 0.000 1.324 41 G CA -0.763 44.354 45.100 0.028 0.000 0.878 41 G HN 0.158 8.494 8.290 0.076 0.000 0.527 42 L N -1.338 119.837 121.223 -0.080 0.000 2.452 42 L HA 0.019 4.370 4.340 0.020 0.000 0.267 42 L C -0.710 175.963 176.870 -0.327 0.000 1.188 42 L CA 0.387 55.179 54.840 -0.081 0.000 0.821 42 L CB 0.595 42.622 42.059 -0.052 0.000 1.102 42 L HN 0.032 8.214 8.230 -0.080 0.000 0.470 43 H N -1.966 117.123 119.070 0.032 0.000 2.934 43 H HA 0.282 5.052 4.556 0.099 -0.154 0.340 43 H C 0.496 175.887 175.328 0.105 0.000 1.008 43 H CA -1.257 54.838 56.048 0.079 0.000 1.317 43 H CB 3.777 33.587 29.762 0.078 0.000 1.670 43 H HN 0.095 8.434 8.280 0.097 0.000 0.516 44 G N 1.429 110.350 108.800 0.202 0.000 2.484 44 G HA2 -0.039 4.002 3.960 0.135 0.000 0.235 44 G HA3 -0.039 3.969 3.960 0.079 0.000 0.235 44 G C -2.650 172.273 174.900 0.038 0.000 1.282 44 G CA 0.719 45.890 45.100 0.119 0.000 0.857 44 G HN 0.197 8.593 8.290 0.175 0.000 0.571 45 F N 4.615 124.097 119.950 -0.781 0.000 3.034 45 F HA 0.737 5.249 4.527 -0.361 -0.201 0.371 45 F C -2.320 173.027 175.800 -0.755 0.000 1.233 45 F CA -0.966 56.688 58.000 -0.578 0.000 1.134 45 F CB 2.621 41.507 39.000 -0.190 0.000 1.495 45 F HN -0.362 7.559 8.300 -0.632 0.000 0.563 46 H N 5.270 124.185 119.070 -0.257 0.000 2.667 46 H HA 0.571 5.085 4.556 -0.229 -0.096 0.353 46 H C -0.790 174.345 175.328 -0.322 0.000 1.072 46 H CA -2.229 53.601 56.048 -0.364 0.000 1.214 46 H CB 3.520 32.768 29.762 -0.856 0.000 1.600 46 H HN 0.454 8.319 8.280 -0.691 0.000 0.527 47 V N 1.631 121.490 119.914 -0.092 0.000 2.389 47 V HA 0.367 4.660 4.120 -0.038 -0.196 0.264 47 V C -0.080 176.003 176.094 -0.019 0.000 1.049 47 V CA -0.297 61.982 62.300 -0.035 0.000 0.932 47 V CB -0.307 31.527 31.823 0.018 0.000 1.011 47 V HN 0.461 8.510 8.190 -0.017 0.131 0.475 48 H N 8.362 127.458 119.070 0.042 0.000 2.534 48 H HA 0.166 4.778 4.556 0.094 0.000 0.364 48 H C 0.194 175.471 175.328 -0.085 0.000 1.328 48 H CA 0.147 56.212 56.048 0.029 0.000 1.415 48 H CB 2.311 32.081 29.762 0.014 0.000 1.573 48 H HN 0.785 9.058 8.280 0.168 0.108 0.601 49 E N 0.647 120.771 120.200 -0.126 0.000 2.376 49 E HA -0.204 3.509 4.350 -1.062 0.000 0.266 49 E C -0.715 175.594 176.600 -0.485 0.000 1.009 49 E CA 0.985 56.898 56.400 -0.812 0.000 0.902 49 E CB -0.765 28.163 29.700 -1.287 0.000 0.972 49 E HN 0.455 8.853 8.360 0.063 0.000 0.439 50 F N -0.522 119.298 119.950 -0.217 0.000 2.183 50 F HA -0.364 4.100 4.527 -0.106 0.000 0.318 50 F C 0.149 175.904 175.800 -0.074 0.000 0.132 50 F CA 0.945 58.870 58.000 -0.125 0.000 0.912 50 F CB -1.107 37.817 39.000 -0.126 0.000 4.135 50 F HN 0.139 8.108 8.300 -0.553 0.000 0.137 51 G N -4.058 104.848 108.800 0.176 0.000 3.192 51 G HA2 -0.127 3.772 3.960 0.043 0.000 0.239 51 G HA3 -0.127 3.946 3.960 0.029 -0.095 0.239 51 G C -1.813 173.106 174.900 0.031 0.000 1.084 51 G CA -0.234 44.903 45.100 0.061 0.000 0.784 51 G HN 0.125 8.556 8.290 0.236 0.000 0.540 52 D N -0.528 119.901 120.400 0.049 0.000 2.383 52 D HA -0.156 4.461 4.640 -0.040 0.000 0.252 52 D C -1.126 175.166 176.300 -0.013 0.000 1.166 52 D CA 0.119 54.111 54.000 -0.012 0.000 0.879 52 D CB 0.643 41.409 40.800 -0.056 0.000 1.164 52 D HN -0.377 8.029 8.370 0.162 0.061 0.462 53 N N 2.961 121.640 118.700 -0.035 0.000 2.550 53 N HA 0.070 4.774 4.740 -0.060 0.000 0.277 53 N C -0.939 174.543 175.510 -0.047 0.000 1.595 53 N CA -0.162 52.857 53.050 -0.052 0.000 0.888 53 N CB 0.777 39.227 38.487 -0.061 0.000 1.424 53 N HN 0.096 8.453 8.380 -0.038 0.000 0.501 54 T N -3.012 111.516 114.554 -0.044 0.000 2.964 54 T HA 0.141 4.470 4.350 -0.035 0.000 0.249 54 T C 0.690 175.368 174.700 -0.037 0.000 1.000 54 T CA 0.565 62.642 62.100 -0.039 0.000 0.992 54 T CB 1.140 69.984 68.868 -0.040 0.000 1.087 54 T HN 0.036 8.607 8.240 -0.046 -0.358 0.489 55 A N 1.860 124.657 122.820 -0.039 0.000 2.346 55 A HA 0.173 4.475 4.320 -0.030 0.000 0.242 55 A C 0.185 177.750 177.584 -0.032 0.000 1.323 55 A CA -0.391 51.626 52.037 -0.034 0.000 0.940 55 A CB -0.645 18.335 19.000 -0.034 0.000 0.943 55 A HN -0.419 7.704 8.150 -0.044 0.000 0.501 56 G N -0.798 107.982 108.800 -0.035 0.000 2.565 56 G HA2 -0.429 3.510 3.960 -0.035 0.000 0.295 56 G HA3 -0.429 3.515 3.960 -0.027 0.000 0.295 56 G C 0.413 175.287 174.900 -0.043 0.000 1.165 56 G CA 1.087 46.166 45.100 -0.034 0.000 0.977 56 G HN -0.143 7.995 8.290 -0.036 0.130 0.546 57 C N 5.340 124.619 119.300 -0.034 0.000 2.472 57 C HA -0.052 4.376 4.460 -0.054 0.000 0.278 57 C C 1.823 176.792 174.990 -0.034 0.000 1.447 57 C CA 0.386 59.383 59.018 -0.036 0.000 1.773 57 C CB -0.973 26.756 27.740 -0.018 0.000 1.793 57 C HN 0.246 8.461 8.230 -0.025 0.000 0.544 58 T N 3.848 118.385 114.554 -0.029 0.000 3.500 58 T HA -0.045 4.295 4.350 -0.016 0.000 0.244 58 T C -0.838 173.847 174.700 -0.025 0.000 0.962 58 T CA 1.724 63.810 62.100 -0.022 0.000 0.932 58 T CB -1.477 67.380 68.868 -0.019 0.000 1.096 58 T HN -0.252 7.923 8.240 -0.028 0.048 0.617 59 S N 0.748 116.427 115.700 -0.034 0.000 4.020 59 S HA 0.160 4.707 4.470 -0.007 -0.081 0.201 59 S C -1.551 173.017 174.600 -0.053 0.000 1.194 59 S CA -0.011 58.169 58.200 -0.033 0.000 1.383 59 S CB 1.495 64.663 63.200 -0.053 0.000 1.745 59 S HN -0.326 7.848 8.310 -0.043 0.111 0.739 60 A N 4.208 126.937 122.820 -0.152 0.000 2.513 60 A HA -0.119 4.056 4.320 -0.242 0.000 0.274 60 A C -0.374 177.060 177.584 -0.251 0.000 1.115 60 A CA 0.805 52.629 52.037 -0.356 0.000 0.792 60 A CB -0.491 18.021 19.000 -0.815 0.000 1.053 60 A HN 0.240 8.299 8.150 -0.151 0.000 0.515 61 G N 2.934 111.687 108.800 -0.079 0.000 3.056 61 G HA2 0.201 4.163 3.960 0.003 0.000 0.175 61 G HA3 0.201 4.177 3.960 0.026 0.000 0.175 61 G C -2.129 172.859 174.900 0.147 0.000 1.894 61 G CA -0.216 44.895 45.100 0.018 0.000 0.910 61 G HN 0.295 8.561 8.290 -0.040 0.000 0.462 62 P HA 0.221 4.705 4.420 0.107 0.000 0.293 62 P C -1.384 176.004 177.300 0.148 0.000 1.304 62 P CA -0.653 62.474 63.100 0.045 0.000 0.767 62 P CB 1.225 32.828 31.700 -0.162 0.000 1.247 63 H N -2.963 116.039 119.070 -0.113 0.000 2.668 63 H HA 0.019 4.515 4.556 -0.306 -0.124 0.303 63 H C -0.031 175.082 175.328 -0.359 0.000 1.074 63 H CA -1.723 54.122 56.048 -0.339 0.000 1.406 63 H CB -0.180 29.304 29.762 -0.463 0.000 1.442 63 H HN -0.023 7.580 8.280 -1.128 0.000 0.482 64 F N 4.904 124.728 119.950 -0.211 0.000 2.452 64 F HA -0.359 4.175 4.527 -0.178 -0.114 0.403 64 F C -0.300 175.339 175.800 -0.269 0.000 0.972 64 F CA 1.096 58.969 58.000 -0.212 0.000 1.194 64 F CB 0.280 39.190 39.000 -0.150 0.000 0.908 64 F HN 0.236 9.129 8.300 0.220 -0.461 0.555 65 N N 5.934 124.450 118.700 -0.306 0.000 2.839 65 N HA 0.370 5.021 4.740 -0.148 0.000 0.314 65 N C -1.192 174.007 175.510 -0.518 0.000 1.449 65 N CA -1.683 51.195 53.050 -0.287 0.000 1.050 65 N CB -0.749 37.696 38.487 -0.069 0.000 1.364 65 N HN 0.556 8.907 8.380 -0.049 0.000 0.512 66 P HA -0.074 3.865 4.420 -0.802 0.000 0.220 66 P C -0.524 176.574 177.300 -0.336 0.000 1.148 66 P CA 1.885 64.502 63.100 -0.805 0.000 0.803 66 P CB -0.151 31.021 31.700 -0.881 0.000 0.782 67 L N -4.417 116.669 121.223 -0.228 0.000 2.607 67 L HA 0.269 4.544 4.340 -0.108 0.000 0.228 67 L C -0.302 176.520 176.870 -0.080 0.000 1.123 67 L CA -0.915 53.855 54.840 -0.117 0.000 0.890 67 L CB 0.214 42.227 42.059 -0.076 0.000 1.103 67 L HN -0.576 7.482 8.230 -0.244 0.026 0.468 68 S N -1.155 114.496 115.700 -0.081 0.000 3.978 68 S HA -0.337 4.111 4.470 -0.035 0.000 0.402 68 S C -1.433 173.157 174.600 -0.017 0.000 0.927 68 S CA 1.029 59.204 58.200 -0.042 0.000 1.197 68 S CB -1.272 61.902 63.200 -0.044 0.000 0.855 68 S HN -0.145 7.887 8.310 -0.137 0.196 0.524 69 R N -3.473 117.034 120.500 0.012 0.000 2.810 69 R HA 0.397 4.722 4.340 -0.026 0.000 0.266 69 R C -2.323 173.958 176.300 -0.030 0.000 1.061 69 R CA -1.737 54.351 56.100 -0.019 0.000 0.943 69 R CB 1.747 32.012 30.300 -0.059 0.000 1.237 69 R HN -0.565 7.740 8.270 0.059 0.000 0.459 70 K N -1.176 119.138 120.400 -0.143 0.000 2.132 70 K HA -0.172 4.088 4.320 -0.100 0.000 0.240 70 K C -0.279 175.875 176.600 -0.743 0.000 1.036 70 K CA 0.105 56.249 56.287 -0.239 0.000 0.888 70 K CB 1.134 33.550 32.500 -0.140 0.000 1.071 70 K HN 0.012 8.551 8.250 -0.121 -0.361 0.502 71 H N -1.259 117.401 119.070 -0.684 0.000 2.790 71 H HA -0.301 3.791 4.556 -0.997 -0.135 0.358 71 H C 0.062 175.227 175.328 -0.272 0.000 1.103 71 H CA 1.916 57.625 56.048 -0.565 0.000 1.426 71 H CB 1.261 30.931 29.762 -0.153 0.000 1.424 71 H HN -0.268 7.916 8.280 -0.160 0.000 0.599 72 G N 2.573 110.793 108.800 -0.967 0.000 2.356 72 G HA2 -0.006 3.771 3.960 -0.415 0.000 0.281 72 G HA3 -0.006 3.990 3.960 -0.337 -0.239 0.281 72 G C -1.957 172.733 174.900 -0.350 0.000 1.246 72 G CA 0.182 44.976 45.100 -0.510 0.000 0.889 72 G HN -0.420 7.237 8.290 -1.380 -0.195 0.486 73 G N -0.294 108.399 108.800 -0.177 0.000 2.882 73 G HA2 -0.135 3.807 3.960 -0.073 0.000 0.198 73 G HA3 -0.135 3.781 3.960 -0.073 0.000 0.198 73 G C -1.978 172.894 174.900 -0.047 0.000 1.977 73 G CA 0.554 45.601 45.100 -0.088 0.000 1.541 73 G HN -0.283 7.795 8.290 -0.159 0.117 0.567 74 P HA 0.004 4.420 4.420 -0.007 0.000 0.245 74 P C -0.890 176.400 177.300 -0.017 0.000 1.212 74 P CA 1.054 64.147 63.100 -0.012 0.000 0.774 74 P CB -0.140 31.564 31.700 0.006 0.000 0.999 75 K N -5.538 114.844 120.400 -0.031 0.000 2.705 75 K HA 0.019 4.327 4.320 -0.021 0.000 0.197 75 K C -0.544 176.033 176.600 -0.038 0.000 1.624 75 K CA 0.051 56.322 56.287 -0.027 0.000 1.197 75 K CB 0.951 33.441 32.500 -0.017 0.000 1.603 75 K HN -0.171 7.966 8.250 -0.048 0.083 0.597 76 D N -0.095 120.268 120.400 -0.061 0.000 2.283 76 D HA 0.007 4.613 4.640 -0.058 0.000 0.248 76 D C -0.844 175.412 176.300 -0.074 0.000 1.072 76 D CA -1.198 52.758 54.000 -0.074 0.000 0.929 76 D CB 2.458 43.192 40.800 -0.109 0.000 1.182 76 D HN -0.479 7.847 8.370 -0.073 0.000 0.433 77 E N 1.800 121.961 120.200 -0.065 0.000 2.307 77 E HA -0.115 4.208 4.350 -0.045 0.000 0.195 77 E C 0.378 176.941 176.600 -0.061 0.000 0.975 77 E CA 1.023 57.392 56.400 -0.052 0.000 0.878 77 E CB 0.809 30.486 29.700 -0.039 0.000 0.845 77 E HN 0.319 8.640 8.360 -0.064 0.000 0.488 78 E N -2.512 117.640 120.200 -0.081 0.000 2.033 78 E HA -0.159 4.155 4.350 -0.060 0.000 0.189 78 E C -0.011 176.529 176.600 -0.099 0.000 0.979 78 E CA 0.313 56.663 56.400 -0.083 0.000 0.802 78 E CB 0.822 30.471 29.700 -0.084 0.000 0.763 78 E HN -0.552 7.975 8.360 -0.092 -0.222 0.449 79 R N -1.291 119.112 120.500 -0.161 0.000 1.470 79 R HA -0.517 3.657 4.340 -0.278 0.000 0.398 79 R C -1.115 175.140 176.300 -0.076 0.000 1.311 79 R CA 0.544 56.544 56.100 -0.168 0.000 1.214 79 R CB -0.813 29.433 30.300 -0.090 0.000 3.485 79 R HN -0.734 7.650 8.270 -0.193 -0.230 0.483 80 H N 5.460 124.524 119.070 -0.010 0.000 2.972 80 H HA -0.113 4.426 4.556 -0.027 0.000 0.343 80 H C 1.023 176.361 175.328 0.018 0.000 1.054 80 H CA 0.021 56.079 56.048 0.016 0.000 1.412 80 H CB 0.773 30.598 29.762 0.105 0.000 1.385 80 H HN -0.175 8.050 8.280 -0.304 -0.128 0.600 81 V N 3.074 123.056 119.914 0.114 0.000 2.688 81 V HA -0.300 3.861 4.120 0.069 0.000 0.256 81 V C 0.927 177.086 176.094 0.108 0.000 1.084 81 V CA 1.840 64.182 62.300 0.071 0.000 1.103 81 V CB -0.448 31.378 31.823 0.006 0.000 0.688 81 V HN 0.402 8.632 8.190 0.067 0.000 0.480 82 G N -3.305 105.576 108.800 0.135 0.000 3.279 82 G HA2 -0.057 3.994 3.960 0.105 0.000 0.230 82 G HA3 -0.057 4.044 3.960 0.098 -0.082 0.230 82 G C -1.635 173.364 174.900 0.165 0.000 1.230 82 G CA -0.251 44.924 45.100 0.126 0.000 0.891 82 G HN -0.123 8.211 8.290 0.140 0.040 0.518 83 D N 0.816 121.344 120.400 0.214 0.000 2.469 83 D HA 0.383 5.232 4.640 0.348 0.000 0.251 83 D C -1.469 174.948 176.300 0.194 0.000 1.173 83 D CA -0.669 53.493 54.000 0.270 0.000 0.882 83 D CB 1.686 42.656 40.800 0.283 0.000 1.129 83 D HN -0.619 7.762 8.370 0.182 0.098 0.549 84 L N -1.014 120.330 121.223 0.201 0.000 2.959 84 L HA 0.496 4.933 4.340 0.162 0.000 0.236 84 L C -0.299 176.710 176.870 0.231 0.000 1.296 84 L CA -1.180 53.785 54.840 0.207 0.000 1.047 84 L CB -1.465 40.732 42.059 0.230 0.000 1.395 84 L HN -0.397 7.949 8.230 0.192 0.000 0.492 85 G N 0.746 109.651 108.800 0.175 0.000 2.553 85 G HA2 -0.456 3.563 3.960 0.100 0.000 0.242 85 G HA3 -0.456 3.555 3.960 0.086 0.000 0.242 85 G C -2.431 172.561 174.900 0.154 0.000 1.277 85 G CA 0.040 45.216 45.100 0.127 0.000 0.910 85 G HN -0.358 7.965 8.290 0.165 0.066 0.576 86 N N 0.410 119.155 118.700 0.076 0.000 2.242 86 N HA 0.209 5.060 4.740 0.107 -0.047 0.292 86 N C -1.071 174.389 175.510 -0.084 0.000 1.125 86 N CA -1.019 52.062 53.050 0.052 0.000 0.783 86 N CB 3.171 41.712 38.487 0.089 0.000 1.558 86 N HN -0.181 8.219 8.380 0.032 0.000 0.472 87 V N -3.969 115.850 119.914 -0.158 0.000 2.318 87 V HA 0.368 4.325 4.120 -0.272 0.000 0.271 87 V C -0.761 175.315 176.094 -0.030 0.000 1.030 87 V CA -1.589 60.555 62.300 -0.259 0.000 0.844 87 V CB 0.039 31.491 31.823 -0.617 0.000 1.015 87 V HN 0.691 8.755 8.190 -0.047 0.098 0.460 88 T N 9.440 123.980 114.554 -0.024 0.000 2.738 88 T HA 0.083 4.610 4.350 0.108 -0.112 0.298 88 T C -0.653 174.067 174.700 0.033 0.000 0.962 88 T CA 0.207 62.331 62.100 0.039 0.000 0.972 88 T CB 0.445 69.318 68.868 0.008 0.000 0.928 88 T HN 0.158 8.355 8.240 -0.071 0.000 0.474 89 A N 8.133 131.007 122.820 0.089 0.000 2.293 89 A HA 0.260 4.726 4.320 -0.002 -0.148 0.302 89 A C -1.891 175.714 177.584 0.035 0.000 1.119 89 A CA -1.776 50.285 52.037 0.039 0.000 0.823 89 A CB 2.117 21.132 19.000 0.025 0.000 1.097 89 A HN 0.895 9.073 8.150 0.198 0.091 0.491 90 D N 0.455 120.862 120.400 0.012 0.000 2.466 90 D HA 0.123 4.773 4.640 0.016 0.000 0.262 90 D C 0.799 177.107 176.300 0.013 0.000 1.177 90 D CA -1.700 52.306 54.000 0.011 0.000 1.035 90 D CB 2.485 43.285 40.800 0.001 0.000 1.105 90 D HN 0.108 8.358 8.370 -0.002 0.119 0.551 91 K N -1.468 118.939 120.400 0.012 0.000 2.365 91 K HA -0.143 4.188 4.320 0.018 0.000 0.199 91 K C 0.068 176.671 176.600 0.006 0.000 1.045 91 K CA 1.949 58.243 56.287 0.012 0.000 0.962 91 K CB -0.406 32.101 32.500 0.011 0.000 0.759 91 K HN 0.167 8.422 8.250 0.008 0.000 0.469 92 D N -0.557 119.844 120.400 0.002 0.000 2.332 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 92 D C 0.138 176.435 176.300 -0.006 0.000 1.136 92 D CA 0.458 54.457 54.000 -0.002 0.000 0.884 92 D CB -0.429 40.370 40.800 -0.003 0.000 0.906 92 D HN -0.726 7.809 8.370 0.001 -0.164 0.520 93 G N -2.596 106.200 108.800 -0.007 0.000 2.143 93 G HA2 -0.337 3.796 3.960 -0.014 0.000 0.249 93 G HA3 -0.337 3.614 3.960 -0.016 0.000 0.249 93 G C -1.966 172.914 174.900 -0.033 0.000 0.981 93 G CA 0.211 45.300 45.100 -0.017 0.000 0.665 93 G HN -0.300 7.835 8.290 -0.001 0.155 0.528 94 V N -1.390 118.507 119.914 -0.028 0.000 2.638 94 V HA 0.534 4.812 4.120 -0.053 -0.190 0.306 94 V C -2.528 173.542 176.094 -0.040 0.000 1.052 94 V CA -3.219 59.058 62.300 -0.038 0.000 0.885 94 V CB 2.960 34.768 31.823 -0.025 0.000 0.999 94 V HN -0.965 7.166 8.190 -0.017 0.049 0.424 95 A N 8.997 131.778 122.820 -0.064 0.000 2.341 95 A HA 0.478 4.880 4.320 -0.051 -0.113 0.326 95 A C -2.240 175.292 177.584 -0.086 0.000 1.402 95 A CA -1.736 50.255 52.037 -0.076 0.000 0.957 95 A CB 1.157 20.090 19.000 -0.111 0.000 1.151 95 A HN 0.804 8.797 8.150 -0.080 0.109 0.533 96 D N 6.263 126.630 120.400 -0.056 0.000 2.380 96 D HA 0.258 5.049 4.640 -0.037 -0.173 0.230 96 D C -0.213 176.061 176.300 -0.044 0.000 1.154 96 D CA -0.453 53.524 54.000 -0.038 0.000 0.859 96 D CB 0.707 41.498 40.800 -0.014 0.000 1.045 96 D HN 0.370 8.714 8.370 -0.044 0.000 0.495 97 V N 6.178 126.057 119.914 -0.058 0.000 2.743 97 V HA 0.225 4.302 4.120 -0.072 0.000 0.301 97 V C -1.948 174.160 176.094 0.024 0.000 1.057 97 V CA -0.690 61.570 62.300 -0.067 0.000 1.006 97 V CB 2.219 33.935 31.823 -0.177 0.000 1.024 97 V HN 0.823 8.874 8.190 -0.063 0.101 0.473 98 S N 4.358 120.071 115.700 0.023 0.000 2.614 98 S HA 0.576 5.302 4.470 0.169 -0.155 0.275 98 S C -1.537 173.095 174.600 0.053 0.000 1.161 98 S CA -0.886 57.360 58.200 0.078 0.000 0.969 98 S CB 1.797 65.022 63.200 0.042 0.000 1.059 98 S HN -0.057 8.246 8.310 -0.011 0.000 0.482 99 I N 3.700 124.318 120.570 0.081 0.000 2.994 99 I HA 0.394 4.592 4.170 0.046 0.000 0.306 99 I C -2.123 174.045 176.117 0.086 0.000 1.195 99 I CA -0.443 60.892 61.300 0.059 0.000 1.001 99 I CB 5.379 43.398 38.000 0.032 0.000 1.244 99 I HN 0.990 9.281 8.210 0.135 0.000 0.437 100 E N 3.235 123.478 120.200 0.072 0.000 2.321 100 E HA 0.573 5.173 4.350 0.093 -0.194 0.278 100 E C -1.950 174.691 176.600 0.068 0.000 0.902 100 E CA -0.968 55.480 56.400 0.080 0.000 0.758 100 E CB 3.426 33.174 29.700 0.080 0.000 1.213 100 E HN 0.167 8.562 8.360 0.058 0.000 0.426 101 D N 5.231 125.677 120.400 0.075 0.000 2.803 101 D HA 0.345 5.021 4.640 0.059 0.000 0.218 101 D C -1.761 174.581 176.300 0.071 0.000 1.245 101 D CA 0.011 54.054 54.000 0.072 0.000 0.821 101 D CB 3.857 44.709 40.800 0.086 0.000 1.626 101 D HN 0.686 9.108 8.370 0.086 0.000 0.487 102 S N 3.401 119.135 115.700 0.057 0.000 2.499 102 S HA 0.221 4.724 4.470 0.055 0.000 0.238 102 S C -0.879 173.747 174.600 0.043 0.000 1.205 102 S CA -0.095 58.135 58.200 0.049 0.000 1.203 102 S CB 0.069 63.293 63.200 0.039 0.000 0.954 102 S HN 0.464 8.804 8.310 0.050 0.000 0.484 103 V N 2.129 122.074 119.914 0.052 0.000 3.432 103 V HA 0.277 4.417 4.120 0.033 0.000 0.298 103 V C -1.702 174.421 176.094 0.049 0.000 1.464 103 V CA -0.230 62.096 62.300 0.044 0.000 1.046 103 V CB 1.351 33.200 31.823 0.044 0.000 0.887 103 V HN 0.451 9.051 8.190 0.065 -0.371 0.441 104 I N -8.105 112.501 120.570 0.061 0.000 3.095 104 I HA 0.468 4.663 4.170 0.041 0.000 0.310 104 I C -2.889 173.258 176.117 0.051 0.000 1.196 104 I CA -2.295 59.037 61.300 0.053 0.000 0.985 104 I CB 2.741 40.777 38.000 0.060 0.000 1.250 104 I HN -0.773 7.478 8.210 0.068 0.000 0.446 105 S N -1.581 114.135 115.700 0.027 0.000 2.588 105 S HA 0.289 4.783 4.470 0.039 0.000 0.269 105 S C -1.419 173.172 174.600 -0.015 0.000 1.157 105 S CA -0.714 57.499 58.200 0.021 0.000 0.824 105 S CB 2.636 65.853 63.200 0.028 0.000 1.126 105 S HN -0.314 8.005 8.310 0.014 0.000 0.464 106 L N 2.956 124.165 121.223 -0.022 0.000 2.416 106 L HA 0.065 4.344 4.340 -0.101 0.000 0.243 106 L C -1.153 175.694 176.870 -0.039 0.000 1.373 106 L CA 0.425 55.231 54.840 -0.056 0.000 1.227 106 L CB -2.493 39.539 42.059 -0.045 0.000 1.428 106 L HN 0.700 8.930 8.230 0.002 0.000 0.425 107 S N 2.044 117.725 115.700 -0.032 0.000 2.667 107 S HA 0.198 4.661 4.470 -0.012 0.000 0.304 107 S C -0.046 174.541 174.600 -0.021 0.000 1.135 107 S CA -0.962 57.231 58.200 -0.012 0.000 1.125 107 S CB 0.534 63.743 63.200 0.015 0.000 0.996 107 S HN 0.119 8.327 8.310 -0.033 0.083 0.474 108 G N 7.620 116.391 108.800 -0.048 0.000 2.525 108 G HA2 -0.428 3.478 3.960 -0.088 0.000 0.248 108 G HA3 -0.428 3.491 3.960 -0.068 0.000 0.248 108 G C -1.762 173.014 174.900 -0.207 0.000 1.238 108 G CA 0.629 45.669 45.100 -0.100 0.000 0.926 108 G HN 0.242 8.505 8.290 -0.045 0.000 0.574 109 D N 4.068 124.184 120.400 -0.474 0.000 2.402 109 D HA 0.118 4.572 4.640 -0.310 0.000 0.216 109 D C -0.153 175.787 176.300 -0.600 0.000 1.128 109 D CA 0.033 53.678 54.000 -0.591 0.000 0.833 109 D CB 0.095 40.497 40.800 -0.663 0.000 0.971 109 D HN 0.216 8.229 8.370 -0.595 0.000 0.503 110 H N -3.979 115.102 119.070 0.019 0.000 3.787 110 H HA 0.316 4.898 4.556 0.043 0.000 0.262 110 H C -0.366 174.983 175.328 0.035 0.000 1.181 110 H CA -0.471 55.601 56.048 0.039 0.000 1.159 110 H CB 1.559 31.357 29.762 0.059 0.000 1.563 110 H HN -0.457 7.585 8.280 -0.261 0.081 0.699 111 S N -0.353 115.390 115.700 0.072 0.000 2.356 111 S HA 0.029 4.547 4.470 0.079 0.000 0.179 111 S C -0.260 174.324 174.600 -0.027 0.000 0.940 111 S CA 1.556 59.778 58.200 0.038 0.000 0.955 111 S CB 1.284 64.493 63.200 0.015 0.000 0.861 111 S HN -0.487 7.827 8.310 0.008 0.000 0.527 112 I N -5.990 114.507 120.570 -0.122 0.000 3.994 112 I HA 0.330 4.394 4.170 -0.175 0.000 0.323 112 I C -1.992 173.946 176.117 -0.297 0.000 1.501 112 I CA -1.237 59.913 61.300 -0.250 0.000 1.112 112 I CB 0.159 37.898 38.000 -0.435 0.000 1.254 112 I HN -0.310 7.827 8.210 -0.122 0.000 0.495 113 I N 0.792 121.248 120.570 -0.191 0.000 2.437 113 I HA 0.170 4.362 4.170 -0.178 -0.128 0.298 113 I C 0.968 177.015 176.117 -0.117 0.000 0.984 113 I CA -1.928 59.277 61.300 -0.159 0.000 1.214 113 I CB 0.475 38.396 38.000 -0.132 0.000 1.365 113 I HN -0.821 7.305 8.210 -0.141 0.000 0.469 114 G N 5.478 114.222 108.800 -0.095 0.000 2.184 114 G HA2 -0.452 3.474 3.960 -0.056 0.000 0.264 114 G HA3 -0.452 3.467 3.960 -0.068 0.000 0.264 114 G C -1.582 173.299 174.900 -0.031 0.000 0.975 114 G CA 0.616 45.678 45.100 -0.063 0.000 0.642 114 G HN 0.758 8.990 8.290 -0.097 0.000 0.536 115 R N -0.684 119.788 120.500 -0.047 0.000 2.705 115 R HA 0.361 4.764 4.340 0.017 -0.054 0.246 115 R C -1.594 174.700 176.300 -0.010 0.000 1.142 115 R CA -1.352 54.736 56.100 -0.019 0.000 1.114 115 R CB 2.417 32.691 30.300 -0.043 0.000 1.256 115 R HN -0.673 7.496 8.270 -0.085 0.050 0.536 116 T N 1.162 115.729 114.554 0.022 0.000 2.856 116 T HA 0.720 5.251 4.350 0.007 -0.176 0.283 116 T C -1.763 172.961 174.700 0.039 0.000 1.008 116 T CA -0.072 62.048 62.100 0.034 0.000 0.997 116 T CB 2.209 71.112 68.868 0.058 0.000 0.992 116 T HN -0.181 8.083 8.240 0.040 0.000 0.454 117 L N 5.880 127.097 121.223 -0.010 0.000 2.346 117 L HA 0.873 5.361 4.340 -0.090 -0.202 0.274 117 L C -2.895 173.924 176.870 -0.086 0.000 1.007 117 L CA -1.845 52.932 54.840 -0.105 0.000 0.818 117 L CB 3.860 45.781 42.059 -0.231 0.000 1.284 117 L HN 0.779 8.999 8.230 -0.017 0.000 0.424 118 V N 4.206 124.061 119.914 -0.098 0.000 2.555 118 V HA 0.401 4.476 4.120 -0.075 0.000 0.302 118 V C -2.468 173.521 176.094 -0.175 0.000 1.038 118 V CA -2.697 59.558 62.300 -0.075 0.000 0.887 118 V CB 3.050 34.929 31.823 0.095 0.000 0.991 118 V HN 0.623 8.603 8.190 -0.173 0.107 0.434 119 V N 7.201 127.075 119.914 -0.066 0.000 2.459 119 V HA 0.715 5.183 4.120 0.267 -0.188 0.295 119 V C -1.861 174.282 176.094 0.081 0.000 1.029 119 V CA -3.288 59.095 62.300 0.139 0.000 0.874 119 V CB 2.352 34.334 31.823 0.265 0.000 0.985 119 V HN -0.229 7.919 8.190 -0.071 0.000 0.438 120 H N 7.941 127.122 119.070 0.185 0.000 2.496 120 H HA 0.634 5.457 4.556 0.169 -0.166 0.342 120 H C 0.674 176.160 175.328 0.263 0.000 1.170 120 H CA -0.345 55.822 56.048 0.198 0.000 1.274 120 H CB 3.212 33.097 29.762 0.205 0.000 1.538 120 H HN 0.605 9.171 8.280 0.477 0.000 0.542 121 E N 1.705 122.107 120.200 0.337 0.000 2.077 121 E HA -0.378 4.132 4.350 0.266 0.000 0.193 121 E C 0.112 176.867 176.600 0.258 0.000 0.989 121 E CA 3.416 59.981 56.400 0.275 0.000 0.800 121 E CB 0.755 30.562 29.700 0.179 0.000 0.746 121 E HN 0.480 8.921 8.360 0.310 0.106 0.452 122 K N -4.731 115.738 120.400 0.116 0.000 2.309 122 K HA 0.407 4.582 4.320 -0.242 0.000 0.243 122 K C -1.895 174.608 176.600 -0.163 0.000 1.073 122 K CA -1.619 54.613 56.287 -0.091 0.000 0.877 122 K CB 2.652 35.143 32.500 -0.016 0.000 1.346 122 K HN -0.283 8.071 8.250 0.173 0.000 0.478 123 A N -1.562 121.145 122.820 -0.188 0.000 2.520 123 A HA -0.091 4.144 4.320 -0.137 0.003 0.235 123 A C -0.993 176.577 177.584 -0.023 0.000 1.065 123 A CA 0.931 52.901 52.037 -0.111 0.000 0.764 123 A CB 0.421 19.370 19.000 -0.085 0.000 1.002 123 A HN 0.068 8.113 8.150 -0.175 0.000 0.502 124 D N 0.883 121.296 120.400 0.022 0.000 2.168 124 D HA 0.062 4.842 4.640 0.054 -0.108 0.246 124 D C -0.156 176.194 176.300 0.083 0.000 1.050 124 D CA -0.741 53.306 54.000 0.079 0.000 0.857 124 D CB 2.262 43.165 40.800 0.172 0.000 1.169 124 D HN 0.032 8.413 8.370 0.019 0.000 0.453 125 D N 5.013 125.466 120.400 0.088 0.000 2.123 125 D HA -0.091 4.576 4.640 0.044 0.000 0.200 125 D C 0.955 177.306 176.300 0.084 0.000 0.976 125 D CA 2.036 56.078 54.000 0.071 0.000 0.831 125 D CB 1.492 42.327 40.800 0.058 0.000 0.974 125 D HN 0.503 8.820 8.370 0.082 0.103 0.469 126 L N -5.351 115.968 121.223 0.160 0.000 3.418 126 L HA -0.528 3.796 4.340 -0.026 0.000 0.493 126 L C -1.363 175.478 176.870 -0.049 0.000 1.315 126 L CA 0.391 55.253 54.840 0.036 0.000 0.885 126 L CB -2.681 39.377 42.059 -0.002 0.000 1.727 126 L HN 0.319 9.012 8.230 0.273 -0.299 0.837 127 G N -3.497 105.307 108.800 0.007 0.000 2.010 127 G HA2 -0.160 3.940 3.960 -0.094 0.000 0.088 127 G HA3 -0.160 3.773 3.960 -0.044 0.000 0.088 127 G C -2.774 172.123 174.900 -0.004 0.000 1.216 127 G CA 0.598 45.675 45.100 -0.038 0.000 1.074 127 G HN -0.479 7.892 8.290 0.130 -0.003 0.300 128 K N 4.336 124.736 120.400 0.001 0.000 2.740 128 K HA 0.550 4.875 4.320 0.008 0.000 0.246 128 K C -0.741 175.863 176.600 0.007 0.000 1.021 128 K CA -1.872 54.417 56.287 0.003 0.000 1.021 128 K CB 1.695 34.190 32.500 -0.008 0.000 1.233 128 K HN -0.334 8.039 8.250 0.001 -0.122 0.497 129 G N 3.061 111.870 108.800 0.015 0.000 2.803 129 G HA2 -0.014 4.060 3.960 0.011 0.000 0.177 129 G HA3 -0.014 3.955 3.960 0.016 0.000 0.177 129 G C -0.188 174.716 174.900 0.007 0.000 1.629 129 G CA -0.066 45.041 45.100 0.012 0.000 1.077 129 G HN -0.031 8.271 8.290 0.020 0.000 0.556 130 G N -1.022 107.782 108.800 0.007 0.000 3.088 130 G HA2 0.026 3.988 3.960 0.004 0.000 0.212 130 G HA3 0.026 3.989 3.960 0.005 0.000 0.212 130 G C -1.241 173.662 174.900 0.004 0.000 1.173 130 G CA -0.072 45.031 45.100 0.005 0.000 0.779 130 G HN 0.571 8.866 8.290 0.009 0.000 0.540 131 N N -2.125 116.578 118.700 0.004 0.000 2.927 131 N HA 0.032 4.773 4.740 0.003 0.000 0.248 131 N C -1.161 174.350 175.510 0.002 0.000 1.443 131 N CA -0.866 52.187 53.050 0.004 0.000 0.870 131 N CB 1.309 39.799 38.487 0.005 0.000 1.444 131 N HN -0.758 7.569 8.380 0.005 0.056 0.519 132 E N 0.460 120.661 120.200 0.001 0.000 2.017 132 E HA -0.460 3.889 4.350 -0.001 0.000 0.193 132 E C 1.274 177.872 176.600 -0.002 0.000 0.997 132 E CA 3.940 60.340 56.400 -0.000 0.000 0.804 132 E CB -0.100 29.601 29.700 0.000 0.000 0.757 132 E HN 0.471 8.833 8.360 0.002 0.000 0.448 133 E N -0.030 120.169 120.200 -0.003 0.000 2.136 133 E HA -0.349 3.993 4.350 -0.013 0.000 0.202 133 E C 2.178 178.767 176.600 -0.018 0.000 1.019 133 E CA 2.807 59.201 56.400 -0.010 0.000 0.819 133 E CB -0.725 28.973 29.700 -0.003 0.000 0.739 133 E HN 0.311 8.670 8.360 -0.001 0.000 0.458 134 S N -3.362 112.334 115.700 -0.007 0.000 2.419 134 S HA -0.283 4.195 4.470 -0.010 -0.015 0.235 134 S C 1.911 176.522 174.600 0.019 0.000 1.019 134 S CA 3.534 61.735 58.200 0.003 0.000 0.982 134 S CB -0.413 62.797 63.200 0.016 0.000 0.789 134 S HN 0.347 9.047 8.310 -0.001 -0.390 0.490 135 T N -0.767 113.791 114.554 0.008 0.000 2.951 135 T HA -0.019 4.550 4.350 0.020 -0.206 0.268 135 T C 1.670 176.378 174.700 0.013 0.000 1.073 135 T CA 2.892 64.998 62.100 0.010 0.000 1.134 135 T CB 0.084 68.950 68.868 -0.003 0.000 0.884 135 T HN 0.067 8.157 8.240 0.000 0.150 0.479 136 K N 1.346 121.733 120.400 -0.021 0.000 2.005 136 K HA -0.132 4.184 4.320 -0.006 0.000 0.206 136 K C 1.916 178.376 176.600 -0.233 0.000 1.044 136 K CA 3.547 59.795 56.287 -0.064 0.000 0.942 136 K CB 0.501 32.958 32.500 -0.071 0.000 0.727 136 K HN -0.045 8.023 8.250 -0.028 0.165 0.439 137 T N -9.235 105.139 114.554 -0.299 0.000 2.975 137 T HA 0.169 3.866 4.350 -1.088 0.000 0.257 137 T C 0.402 174.735 174.700 -0.611 0.000 1.003 137 T CA -0.333 61.449 62.100 -0.529 0.000 0.932 137 T CB 1.998 70.740 68.868 -0.211 0.000 1.087 137 T HN -0.329 7.811 8.240 -0.166 0.000 0.512 138 G N 1.664 110.274 108.800 -0.316 0.000 2.175 138 G HA2 -0.440 3.744 3.960 0.210 0.000 0.244 138 G HA3 -0.440 3.612 3.960 -0.142 -0.177 0.244 138 G C -0.637 174.245 174.900 -0.031 0.000 0.982 138 G CA 0.116 45.182 45.100 -0.056 0.000 0.641 138 G HN -0.491 7.614 8.290 -0.153 0.094 0.527 139 N N -2.463 116.198 118.700 -0.066 0.000 2.800 139 N HA -0.517 4.417 4.740 -0.016 -0.204 0.250 139 N C -0.501 175.000 175.510 -0.015 0.000 1.078 139 N CA 0.808 53.845 53.050 -0.022 0.000 0.804 139 N CB -0.648 37.840 38.487 0.002 0.000 1.135 139 N HN -0.013 8.229 8.380 -0.111 0.071 0.565 140 A N -4.783 117.994 122.820 -0.071 0.000 2.225 140 A HA -0.107 4.463 4.320 -0.008 -0.255 0.215 140 A C -0.321 177.313 177.584 0.083 0.000 1.164 140 A CA 1.187 53.196 52.037 -0.047 0.000 0.710 140 A CB 0.546 19.417 19.000 -0.216 0.000 0.780 140 A HN -0.280 7.722 8.150 -0.151 0.057 0.473 141 G N -5.133 103.745 108.800 0.130 0.000 2.548 141 G HA2 -0.410 3.625 3.960 0.126 0.000 0.208 141 G HA3 -0.410 3.644 3.960 0.157 0.000 0.208 141 G C -0.503 174.576 174.900 0.298 0.000 1.308 141 G CA -1.049 44.159 45.100 0.180 0.000 0.924 141 G HN -0.746 7.515 8.290 0.079 0.077 0.540 142 S N 1.147 116.966 115.700 0.198 0.000 2.612 142 S HA -0.038 4.513 4.470 0.135 0.000 0.253 142 S C -0.119 174.542 174.600 0.102 0.000 1.346 142 S CA 1.220 59.506 58.200 0.143 0.000 0.976 142 S CB 0.353 63.605 63.200 0.088 0.000 0.949 142 S HN 0.092 8.887 8.310 0.150 -0.394 0.584 143 R N 0.864 121.358 120.500 -0.011 0.000 2.532 143 R HA 0.482 4.894 4.340 -0.129 -0.149 0.295 143 R C -0.648 175.637 176.300 -0.025 0.000 0.968 143 R CA -1.109 54.933 56.100 -0.097 0.000 0.916 143 R CB 1.533 31.718 30.300 -0.191 0.000 1.124 143 R HN 0.131 8.406 8.270 0.008 0.000 0.463 144 L N 1.336 122.552 121.223 -0.013 0.000 2.814 144 L HA 0.305 4.647 4.340 0.004 0.000 0.182 144 L C 0.219 177.082 176.870 -0.011 0.000 1.386 144 L CA -0.854 53.987 54.840 0.002 0.000 1.190 144 L CB -0.502 41.568 42.059 0.017 0.000 1.399 144 L HN -0.303 7.914 8.230 -0.021 0.000 0.685 145 A N -0.997 121.821 122.820 -0.004 0.000 2.371 145 A HA 0.005 4.321 4.320 -0.007 0.000 0.257 145 A C -1.281 176.292 177.584 -0.019 0.000 1.089 145 A CA 0.123 52.158 52.037 -0.004 0.000 0.794 145 A CB 0.546 19.554 19.000 0.013 0.000 1.029 145 A HN -0.078 8.076 8.150 0.006 0.000 0.488 146 C N -0.798 118.490 119.300 -0.020 0.000 2.802 146 C HA 0.684 5.122 4.460 -0.038 0.000 0.307 146 C C -0.956 174.023 174.990 -0.018 0.000 1.222 146 C CA -1.583 57.418 59.018 -0.029 0.000 1.580 146 C CB 4.102 31.819 27.740 -0.038 0.000 2.119 146 C HN -0.289 7.933 8.230 -0.013 0.000 0.479 147 G N 0.309 109.096 108.800 -0.020 0.000 2.677 147 G HA2 0.557 4.525 3.960 -0.009 0.000 0.291 147 G HA3 0.557 4.538 3.960 -0.003 -0.023 0.291 147 G C -3.079 171.814 174.900 -0.012 0.000 1.435 147 G CA -0.015 45.079 45.100 -0.011 0.000 0.826 147 G HN -0.067 8.207 8.290 -0.027 0.000 0.491 148 V N 0.146 120.054 119.914 -0.010 0.000 2.994 148 V HA 0.874 5.157 4.120 -0.016 -0.173 0.318 148 V C -1.098 174.985 176.094 -0.019 0.000 1.085 148 V CA -2.143 60.148 62.300 -0.016 0.000 0.998 148 V CB 4.215 36.027 31.823 -0.018 0.000 1.063 148 V HN -0.306 7.880 8.190 -0.007 0.000 0.447 149 I N 0.579 121.121 120.570 -0.045 0.000 2.362 149 I HA 0.744 5.097 4.170 -0.037 -0.205 0.289 149 I C -0.809 175.259 176.117 -0.082 0.000 0.994 149 I CA -1.648 59.607 61.300 -0.075 0.000 1.158 149 I CB 1.029 38.923 38.000 -0.176 0.000 1.315 149 I HN 0.422 8.602 8.210 -0.050 0.000 0.451 150 G N 5.366 114.130 108.800 -0.060 0.000 3.211 150 G HA2 0.531 4.450 3.960 -0.069 0.000 0.262 150 G HA3 0.531 4.468 3.960 -0.039 0.000 0.262 150 G C -2.831 172.039 174.900 -0.049 0.000 1.352 150 G CA -1.503 43.563 45.100 -0.055 0.000 1.004 150 G HN 0.571 8.839 8.290 -0.037 0.000 0.559 151 I N -1.716 118.832 120.570 -0.037 0.000 2.359 151 I HA 0.024 4.176 4.170 -0.031 0.000 0.294 151 I C -0.460 175.651 176.117 -0.010 0.000 0.987 151 I CA -0.729 60.554 61.300 -0.027 0.000 1.225 151 I CB 1.445 39.427 38.000 -0.029 0.000 1.366 151 I HN 0.124 8.313 8.210 -0.035 0.000 0.466 152 A N 6.496 129.316 122.820 -0.000 0.000 2.594 152 A HA 0.251 4.575 4.320 0.007 0.000 0.287 152 A C -1.805 175.787 177.584 0.014 0.000 1.227 152 A CA -0.351 51.691 52.037 0.009 0.000 0.952 152 A CB 1.126 20.134 19.000 0.013 0.000 1.161 152 A HN 0.767 8.916 8.150 -0.000 0.000 0.524 153 Q N 0.000 119.807 119.800 0.011 0.000 2.315 153 Q HA 0.000 4.352 4.340 0.019 0.000 0.214 153 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 153 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 153 Q HN 0.000 8.204 8.270 0.005 0.069 0.481