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 1g3g_2_A DATA FIRST_RESID 1 DATA SEQUENCE GENITQPTQQ STQATQRFLI EKFSQEQIGE NIVCRVICTT GQIPIRDLSA DATA SEQUENCE DISQVLKEKR SIKKVWTFGR NPACDYHLGN ISRLSNKHFQ ILLGEDGNLL DATA SEQUENCE LNDISTNGTW LNGQKVEKNS NQLLSQGDEI TVGVGVESDI LSLVIFINDK DATA SEQUENCE FKQCLEQNKV DRIR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 E N 1.343 121.547 120.200 0.006 0.000 2.367 2 E HA 0.034 4.389 4.350 0.008 0.000 0.292 2 E C -1.733 174.872 176.600 0.009 0.000 0.900 2 E CA -0.734 55.671 56.400 0.008 0.000 0.807 2 E CB 1.921 31.626 29.700 0.008 0.000 1.337 2 E HN 0.065 8.428 8.360 0.005 0.000 0.394 3 N N 3.616 122.322 118.700 0.010 0.000 2.265 3 N HA 0.350 5.097 4.740 0.011 0.000 0.300 3 N C -1.111 174.408 175.510 0.014 0.000 1.148 3 N CA -0.611 52.446 53.050 0.011 0.000 0.772 3 N CB 1.588 40.080 38.487 0.009 0.000 1.434 3 N HN 0.102 8.487 8.380 0.009 0.000 0.481 4 I N -0.438 120.142 120.570 0.017 0.000 2.569 4 I HA 0.233 4.415 4.170 0.020 0.000 0.290 4 I C -0.317 175.813 176.117 0.021 0.000 1.088 4 I CA -0.858 60.455 61.300 0.022 0.000 1.047 4 I CB 2.009 40.026 38.000 0.030 0.000 1.237 4 I HN -0.012 8.207 8.210 0.016 0.000 0.421 5 T N 2.899 117.465 114.554 0.020 0.000 2.853 5 T HA -0.101 4.259 4.350 0.017 0.000 0.298 5 T C 0.251 174.965 174.700 0.024 0.000 0.978 5 T CA 0.527 62.639 62.100 0.019 0.000 1.152 5 T CB 0.534 69.412 68.868 0.016 0.000 0.914 5 T HN 0.134 8.386 8.240 0.020 0.000 0.539 6 Q N 4.781 124.594 119.800 0.022 0.000 2.928 6 Q HA 0.379 4.738 4.340 0.031 0.000 0.353 6 Q C -1.729 174.283 176.000 0.021 0.000 0.870 6 Q CA -1.340 54.479 55.803 0.026 0.000 0.963 6 Q CB -0.165 28.589 28.738 0.027 0.000 1.419 6 Q HN 0.336 8.617 8.270 0.019 0.000 0.396 7 P HA -0.032 4.397 4.420 0.014 0.000 0.218 7 P C 0.033 177.343 177.300 0.017 0.000 1.152 7 P CA 1.370 64.479 63.100 0.016 0.000 0.826 7 P CB 0.669 32.378 31.700 0.014 0.000 0.790 8 T N -5.501 109.065 114.554 0.020 0.000 3.015 8 T HA -0.054 4.307 4.350 0.018 0.000 0.250 8 T C 0.021 174.737 174.700 0.027 0.000 1.057 8 T CA -0.987 61.126 62.100 0.022 0.000 1.066 8 T CB 0.621 69.502 68.868 0.021 0.000 0.959 8 T HN 0.042 8.296 8.240 0.022 0.000 0.488 9 Q N -1.315 118.504 119.800 0.032 0.000 0.481 9 Q HA -0.354 4.011 4.340 0.041 0.000 0.316 9 Q C -1.481 174.548 176.000 0.049 0.000 1.083 9 Q CA 1.262 57.087 55.803 0.037 0.000 0.307 9 Q CB 0.069 28.824 28.738 0.027 0.000 5.524 9 Q HN 0.011 8.300 8.270 0.031 0.000 0.325 10 Q N -1.582 118.249 119.800 0.051 0.000 2.135 10 Q HA 0.099 4.482 4.340 0.072 0.000 0.231 10 Q C -0.477 175.548 176.000 0.042 0.000 0.817 10 Q CA -1.207 54.633 55.803 0.063 0.000 1.073 10 Q CB 0.147 28.936 28.738 0.085 0.000 1.176 10 Q HN 0.246 8.540 8.270 0.041 0.000 0.478 11 S N 0.376 116.095 115.700 0.031 0.000 3.238 11 S HA -0.315 4.166 4.470 0.018 0.000 0.635 11 S C 0.625 175.234 174.600 0.016 0.000 2.771 11 S CA 1.221 59.434 58.200 0.022 0.000 2.973 11 S CB 0.285 63.498 63.200 0.023 0.000 0.332 11 S HN -0.238 8.027 8.310 0.030 0.063 1.788 12 T N 1.912 116.473 114.554 0.011 0.000 2.857 12 T HA -0.121 4.231 4.350 0.003 0.000 0.266 12 T C -0.305 174.398 174.700 0.004 0.000 1.048 12 T CA 2.350 64.453 62.100 0.006 0.000 1.139 12 T CB 0.341 69.212 68.868 0.004 0.000 0.874 12 T HN -0.140 8.107 8.240 0.012 0.000 0.455 13 Q N 0.665 120.471 119.800 0.009 0.000 2.325 13 Q HA 0.127 4.468 4.340 0.001 0.000 0.262 13 Q C -1.536 174.475 176.000 0.019 0.000 0.968 13 Q CA -0.721 55.088 55.803 0.009 0.000 0.877 13 Q CB 1.423 30.169 28.738 0.012 0.000 1.253 13 Q HN -0.198 8.080 8.270 0.013 0.000 0.448 14 A N 5.538 128.362 122.820 0.008 0.000 2.466 14 A HA 0.347 4.704 4.320 0.062 0.000 0.291 14 A C -1.282 176.305 177.584 0.006 0.000 1.234 14 A CA 0.175 52.226 52.037 0.023 0.000 0.752 14 A CB 0.569 19.568 19.000 -0.002 0.000 1.153 14 A HN 0.463 8.608 8.150 -0.010 0.000 0.458 15 T N 1.506 116.099 114.554 0.064 0.000 3.853 15 T HA -0.074 4.310 4.350 0.057 0.000 0.296 15 T C 0.943 175.719 174.700 0.127 0.000 0.928 15 T CA 0.549 62.693 62.100 0.072 0.000 1.190 15 T CB 0.355 69.243 68.868 0.032 0.000 1.066 15 T HN -0.106 8.185 8.240 0.085 0.000 0.458 16 Q N 2.050 121.907 119.800 0.095 0.000 2.050 16 Q HA -0.197 4.199 4.340 0.093 0.000 0.202 16 Q C 2.177 178.241 176.000 0.107 0.000 0.980 16 Q CA 4.024 59.881 55.803 0.090 0.000 0.840 16 Q CB -0.597 28.176 28.738 0.058 0.000 0.898 16 Q HN 0.428 8.741 8.270 0.072 0.000 0.424 17 R N -0.223 120.344 120.500 0.111 0.000 2.096 17 R HA -0.244 4.135 4.340 0.065 0.000 0.235 17 R C 2.448 178.824 176.300 0.128 0.000 1.127 17 R CA 2.897 59.058 56.100 0.101 0.000 0.968 17 R CB -0.370 29.987 30.300 0.095 0.000 0.861 17 R HN 0.068 8.401 8.270 0.105 0.000 0.440 18 F N -1.305 118.666 119.950 0.034 0.000 2.186 18 F HA -0.217 4.331 4.527 0.035 0.000 0.299 18 F C 1.444 177.277 175.800 0.054 0.000 1.090 18 F CA 3.470 61.492 58.000 0.037 0.000 1.307 18 F CB -0.118 38.899 39.000 0.028 0.000 1.019 18 F HN -0.146 8.333 8.300 0.320 0.012 0.489 19 L N -0.756 120.605 121.223 0.231 0.000 2.017 19 L HA -0.353 4.103 4.340 0.194 0.000 0.208 19 L C 2.083 179.063 176.870 0.183 0.000 1.073 19 L CA 3.610 58.564 54.840 0.190 0.000 0.745 19 L CB -0.517 41.652 42.059 0.183 0.000 0.894 19 L HN -0.325 7.947 8.230 0.243 0.104 0.432 20 I N -2.205 118.446 120.570 0.135 0.000 2.226 20 I HA -0.541 3.733 4.170 0.174 0.000 0.245 20 I C 2.390 178.558 176.117 0.086 0.000 1.100 20 I CA 2.343 63.709 61.300 0.111 0.000 1.374 20 I CB -1.474 36.541 38.000 0.026 0.000 1.057 20 I HN -0.584 7.693 8.210 0.112 0.000 0.413 21 E N 0.140 120.331 120.200 -0.015 0.000 2.058 21 E HA -0.451 3.867 4.350 -0.055 0.000 0.194 21 E C 2.277 178.836 176.600 -0.068 0.000 0.997 21 E CA 3.725 60.069 56.400 -0.094 0.000 0.801 21 E CB -0.234 29.305 29.700 -0.268 0.000 0.746 21 E HN -0.564 7.777 8.360 -0.031 0.000 0.450 22 K N -1.544 118.812 120.400 -0.075 0.000 2.211 22 K HA -0.191 4.082 4.320 -0.079 0.000 0.203 22 K C 1.684 178.292 176.600 0.013 0.000 1.050 22 K CA 2.622 58.880 56.287 -0.048 0.000 0.945 22 K CB -0.248 32.231 32.500 -0.035 0.000 0.732 22 K HN -0.774 7.421 8.250 -0.093 0.000 0.451 23 F N -1.916 118.013 119.950 -0.034 0.000 2.095 23 F HA -0.323 4.199 4.527 -0.008 0.000 0.298 23 F C 1.099 176.889 175.800 -0.018 0.000 1.104 23 F CA 3.266 61.256 58.000 -0.017 0.000 1.232 23 F CB 0.467 39.460 39.000 -0.010 0.000 0.987 23 F HN -0.573 7.730 8.300 0.227 0.133 0.475 24 S N -2.876 112.957 115.700 0.221 0.000 2.355 24 S HA -0.290 4.273 4.470 0.155 0.000 0.222 24 S C 0.818 175.458 174.600 0.068 0.000 1.031 24 S CA 1.643 59.918 58.200 0.125 0.000 0.993 24 S CB 0.639 63.877 63.200 0.064 0.000 0.859 24 S HN -0.570 7.857 8.310 0.194 0.000 0.453 25 Q N -1.577 118.241 119.800 0.031 0.000 2.407 25 Q HA -0.399 3.935 4.340 -0.011 0.000 0.277 25 Q C -1.184 174.825 176.000 0.014 0.000 1.161 25 Q CA 0.974 56.780 55.803 0.005 0.000 0.924 25 Q CB -1.327 27.407 28.738 -0.007 0.000 1.318 25 Q HN -0.587 7.698 8.270 0.025 0.000 0.513 26 E N -1.642 118.570 120.200 0.020 0.000 2.415 26 E HA -0.199 4.170 4.350 0.032 0.000 0.263 26 E C -0.775 175.838 176.600 0.021 0.000 0.995 26 E CA 0.919 57.334 56.400 0.026 0.000 0.915 26 E CB 0.644 30.360 29.700 0.027 0.000 0.951 26 E HN -0.528 7.817 8.360 0.020 0.027 0.449 27 Q N 5.786 125.603 119.800 0.028 0.000 2.309 27 Q HA 0.217 4.569 4.340 0.021 0.000 0.264 27 Q C -0.659 175.364 176.000 0.039 0.000 1.008 27 Q CA -1.018 54.802 55.803 0.028 0.000 0.853 27 Q CB 1.961 30.717 28.738 0.029 0.000 1.314 27 Q HN 0.335 8.626 8.270 0.034 0.000 0.448 28 I N 2.851 123.441 120.570 0.033 0.000 2.428 28 I HA 0.072 4.270 4.170 0.047 0.000 0.289 28 I C 0.779 176.924 176.117 0.046 0.000 1.019 28 I CA -0.577 60.745 61.300 0.038 0.000 1.351 28 I CB -0.373 37.641 38.000 0.024 0.000 1.412 28 I HN 0.407 8.632 8.210 0.025 0.000 0.513 29 G N 6.418 115.254 108.800 0.060 0.000 2.254 29 G HA2 -0.349 3.650 3.960 0.064 0.000 0.225 29 G HA3 -0.349 3.652 3.960 0.068 0.000 0.225 29 G C -0.336 174.633 174.900 0.115 0.000 1.003 29 G CA 0.377 45.521 45.100 0.075 0.000 0.622 29 G HN 0.504 8.831 8.290 0.063 0.000 0.507 30 E N 0.718 120.986 120.200 0.113 0.000 2.299 30 E HA -0.141 4.301 4.350 0.153 0.000 0.193 30 E C 0.156 176.875 176.600 0.198 0.000 0.998 30 E CA 1.621 58.103 56.400 0.137 0.000 0.851 30 E CB 0.827 30.580 29.700 0.088 0.000 0.795 30 E HN -0.202 8.126 8.360 0.088 0.086 0.492 31 N N -3.581 115.229 118.700 0.183 0.000 2.250 31 N HA 0.017 4.931 4.740 0.289 0.000 0.190 31 N C -0.668 174.987 175.510 0.242 0.000 1.116 31 N CA 0.938 54.126 53.050 0.230 0.000 0.881 31 N CB 1.126 39.702 38.487 0.149 0.000 1.006 31 N HN -0.262 8.169 8.380 0.138 0.031 0.491 32 I N 0.852 121.511 120.570 0.149 0.000 2.483 32 I HA -0.107 4.103 4.170 0.066 0.000 0.291 32 I C 0.307 176.355 176.117 -0.116 0.000 1.112 32 I CA 0.451 61.781 61.300 0.050 0.000 1.350 32 I CB -0.893 37.129 38.000 0.037 0.000 1.419 32 I HN -0.508 7.643 8.210 0.141 0.143 0.523 33 V N 7.324 127.071 119.914 -0.279 0.000 2.226 33 V HA -0.436 2.649 4.120 -1.726 0.000 0.254 33 V C -0.781 174.948 176.094 -0.609 0.000 1.065 33 V CA 4.002 65.837 62.300 -0.776 0.000 1.039 33 V CB 0.661 32.207 31.823 -0.463 0.000 0.653 33 V HN 0.421 8.564 8.190 -0.089 -0.006 0.450 34 C N -9.206 109.853 119.300 -0.401 0.000 3.275 34 C HA 0.268 4.639 4.460 -0.149 0.000 0.340 34 C C -2.935 171.939 174.990 -0.194 0.000 1.366 34 C CA -2.618 56.247 59.018 -0.254 0.000 1.227 34 C CB 2.922 30.500 27.740 -0.270 0.000 1.512 34 C HN 0.161 8.019 8.230 -0.409 0.126 0.461 35 R N 1.065 121.539 120.500 -0.043 0.000 2.480 35 R HA 0.454 4.829 4.340 -0.088 -0.088 0.306 35 R C -1.820 174.500 176.300 0.032 0.000 0.958 35 R CA -1.046 55.041 56.100 -0.022 0.000 0.861 35 R CB 2.978 33.280 30.300 0.004 0.000 1.171 35 R HN 0.740 8.930 8.270 0.049 0.110 0.445 36 V N 7.362 127.298 119.914 0.037 0.000 2.383 36 V HA 0.386 4.699 4.120 0.111 -0.127 0.275 36 V C -1.516 174.649 176.094 0.117 0.000 1.036 36 V CA -1.044 61.337 62.300 0.135 0.000 0.889 36 V CB 0.415 32.455 31.823 0.361 0.000 0.985 36 V HN 1.044 9.233 8.190 -0.001 0.000 0.459 37 I N 6.182 126.805 120.570 0.088 0.000 2.448 37 I HA 0.343 4.533 4.170 0.034 0.000 0.281 37 I C -1.178 174.962 176.117 0.039 0.000 1.027 37 I CA -1.361 59.966 61.300 0.046 0.000 1.111 37 I CB 2.101 40.111 38.000 0.016 0.000 1.236 37 I HN 1.170 9.322 8.210 0.089 0.111 0.452 38 C N 9.559 128.883 119.300 0.040 0.000 2.459 38 C HA -0.005 4.457 4.460 0.004 0.000 0.358 38 C C 0.480 175.468 174.990 -0.005 0.000 1.162 38 C CA 0.059 59.088 59.018 0.018 0.000 1.559 38 C CB 0.136 27.900 27.740 0.039 0.000 2.132 38 C HN 0.865 9.124 8.230 0.048 0.000 0.536 39 T N 7.108 121.656 114.554 -0.011 0.000 2.867 39 T HA -0.246 4.096 4.350 -0.014 0.000 0.268 39 T C 1.112 175.799 174.700 -0.021 0.000 1.057 39 T CA 2.761 64.852 62.100 -0.015 0.000 1.136 39 T CB -0.077 68.784 68.868 -0.012 0.000 0.874 39 T HN 0.304 8.537 8.240 -0.011 0.000 0.466 40 T N -0.248 114.290 114.554 -0.027 0.000 2.822 40 T HA -0.283 4.047 4.350 -0.033 0.000 0.270 40 T C 0.832 175.517 174.700 -0.025 0.000 1.064 40 T CA 1.089 63.170 62.100 -0.032 0.000 1.131 40 T CB 0.114 68.957 68.868 -0.042 0.000 0.858 40 T HN -0.302 7.921 8.240 -0.029 0.000 0.483 41 G N 1.559 110.347 108.800 -0.020 0.000 2.356 41 G HA2 -0.259 3.689 3.960 -0.019 0.000 0.233 41 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.233 41 G C -0.733 174.160 174.900 -0.011 0.000 1.105 41 G CA -0.099 44.990 45.100 -0.017 0.000 0.861 41 G HN -0.447 7.800 8.290 -0.018 0.032 0.493 42 Q N -2.150 117.648 119.800 -0.004 0.000 2.384 42 Q HA 0.205 4.553 4.340 0.013 0.000 0.264 42 Q C -0.362 175.660 176.000 0.038 0.000 0.825 42 Q CA 0.124 55.935 55.803 0.014 0.000 0.984 42 Q CB 3.100 31.843 28.738 0.008 0.000 1.183 42 Q HN -0.255 8.012 8.270 -0.004 0.000 0.537 43 I N 0.864 121.445 120.570 0.019 0.000 2.498 43 I HA 0.397 4.548 4.170 -0.031 0.000 0.290 43 I C -3.035 172.979 176.117 -0.172 0.000 1.032 43 I CA -3.594 57.682 61.300 -0.040 0.000 1.073 43 I CB 1.683 39.748 38.000 0.107 0.000 1.251 43 I HN -0.970 7.248 8.210 0.013 0.000 0.426 44 P HA 0.011 4.330 4.420 -0.168 0.000 0.267 44 P C -1.114 176.024 177.300 -0.270 0.000 1.200 44 P CA -0.398 62.519 63.100 -0.304 0.000 0.772 44 P CB 0.463 31.947 31.700 -0.361 0.000 0.855 45 I N 0.980 121.466 120.570 -0.141 0.000 2.826 45 I HA -0.434 3.831 4.170 -0.045 -0.122 0.295 45 I C 0.278 176.335 176.117 -0.101 0.000 1.213 45 I CA 1.266 62.515 61.300 -0.086 0.000 1.436 45 I CB 0.030 37.990 38.000 -0.067 0.000 1.348 45 I HN -0.037 8.104 8.210 -0.115 0.000 0.570 46 R N 8.051 128.518 120.500 -0.056 0.000 2.561 46 R HA 0.287 4.591 4.340 -0.060 0.000 0.297 46 R C -2.373 173.907 176.300 -0.033 0.000 0.969 46 R CA -1.743 54.321 56.100 -0.059 0.000 0.879 46 R CB 3.449 33.671 30.300 -0.131 0.000 1.178 46 R HN 0.685 8.955 8.270 0.001 0.000 0.445 47 D N 4.781 125.166 120.400 -0.024 0.000 2.317 47 D HA 0.104 4.703 4.640 -0.068 0.000 0.234 47 D C -1.304 174.961 176.300 -0.060 0.000 1.112 47 D CA 0.347 54.322 54.000 -0.040 0.000 0.840 47 D CB 1.758 42.554 40.800 -0.007 0.000 1.078 47 D HN 0.294 8.663 8.370 -0.002 0.000 0.486 48 L N 5.489 126.544 121.223 -0.281 0.000 2.257 48 L HA 0.270 4.392 4.340 -0.363 0.000 0.290 48 L C -0.972 175.743 176.870 -0.258 0.000 1.044 48 L CA -0.868 53.566 54.840 -0.676 0.000 0.810 48 L CB 0.054 41.148 42.059 -1.609 0.000 1.193 48 L HN 0.778 8.755 8.230 -0.269 0.091 0.425 49 S N 3.720 119.591 115.700 0.286 0.000 2.664 49 S HA 0.224 4.833 4.470 0.056 -0.105 0.304 49 S C -1.590 173.252 174.600 0.404 0.000 1.099 49 S CA -1.178 57.166 58.200 0.240 0.000 1.003 49 S CB 2.049 65.370 63.200 0.203 0.000 1.092 49 S HN 0.398 9.126 8.310 0.697 0.000 0.525 50 A N -0.544 122.423 122.820 0.245 0.000 2.435 50 A HA 0.269 4.779 4.320 0.316 0.000 0.296 50 A C -2.350 175.372 177.584 0.230 0.000 1.147 50 A CA -1.507 50.697 52.037 0.279 0.000 0.775 50 A CB 2.194 21.376 19.000 0.303 0.000 1.340 50 A HN -0.084 8.208 8.150 0.180 -0.034 0.427 51 D N -0.107 120.408 120.400 0.192 0.000 2.540 51 D HA 0.239 4.954 4.640 0.126 0.000 0.251 51 D C -0.153 176.224 176.300 0.129 0.000 1.159 51 D CA -0.634 53.446 54.000 0.133 0.000 0.974 51 D CB -1.431 39.419 40.800 0.083 0.000 0.996 51 D HN 0.345 8.833 8.370 0.196 0.000 0.512 52 I N 2.458 123.114 120.570 0.144 0.000 2.179 52 I HA -0.508 3.709 4.170 0.080 0.000 0.242 52 I C 1.278 177.422 176.117 0.046 0.000 1.088 52 I CA 4.055 65.406 61.300 0.085 0.000 1.357 52 I CB 0.043 38.075 38.000 0.054 0.000 1.051 52 I HN -0.383 7.932 8.210 0.175 0.000 0.409 53 S N -1.018 114.711 115.700 0.049 0.000 2.382 53 S HA -0.461 4.023 4.470 0.023 0.000 0.228 53 S C 1.844 176.461 174.600 0.028 0.000 1.027 53 S CA 3.881 62.100 58.200 0.032 0.000 0.991 53 S CB -0.657 62.563 63.200 0.034 0.000 0.823 53 S HN 0.461 8.810 8.310 0.064 0.000 0.469 54 Q N -0.242 119.580 119.800 0.037 0.000 2.079 54 Q HA -0.171 4.182 4.340 0.022 0.000 0.200 54 Q C 2.556 178.573 176.000 0.027 0.000 0.974 54 Q CA 2.549 58.370 55.803 0.030 0.000 0.840 54 Q CB -0.483 28.274 28.738 0.033 0.000 0.898 54 Q HN 0.175 8.460 8.270 0.049 0.014 0.430 55 V N 0.846 120.781 119.914 0.036 0.000 2.453 55 V HA -0.179 4.112 4.120 0.029 -0.154 0.247 55 V C 1.924 178.028 176.094 0.016 0.000 1.048 55 V CA 2.451 64.769 62.300 0.031 0.000 1.049 55 V CB -0.835 31.014 31.823 0.044 0.000 0.672 55 V HN -0.250 7.888 8.190 0.047 0.081 0.457 56 L N -3.148 118.082 121.223 0.011 0.000 2.046 56 L HA -0.277 4.061 4.340 -0.004 0.000 0.208 56 L C 1.878 178.750 176.870 0.004 0.000 1.077 56 L CA 2.564 57.405 54.840 0.001 0.000 0.747 56 L CB -0.562 41.495 42.059 -0.003 0.000 0.896 56 L HN 0.098 8.232 8.230 0.016 0.106 0.432 57 K N -3.396 117.009 120.400 0.008 0.000 2.168 57 K HA -0.009 4.314 4.320 0.005 0.000 0.201 57 K C 0.416 177.020 176.600 0.007 0.000 1.049 57 K CA 0.809 57.100 56.287 0.007 0.000 0.974 57 K CB 1.858 34.363 32.500 0.008 0.000 0.792 57 K HN -0.547 7.710 8.250 0.011 0.000 0.463 58 E N -2.832 117.374 120.200 0.009 0.000 2.249 58 E HA 0.153 4.507 4.350 0.006 0.000 0.263 58 E C -1.597 175.010 176.600 0.011 0.000 0.950 58 E CA -1.222 55.183 56.400 0.009 0.000 0.827 58 E CB 3.002 32.707 29.700 0.008 0.000 1.220 58 E HN -0.137 8.112 8.360 0.012 0.118 0.411 59 K N -1.319 119.087 120.400 0.009 0.000 2.860 59 K HA 0.268 4.597 4.320 0.016 0.000 0.204 59 K C -0.286 176.320 176.600 0.010 0.000 1.127 59 K CA 0.063 56.357 56.287 0.011 0.000 1.050 59 K CB 0.049 32.555 32.500 0.010 0.000 0.745 59 K HN 0.454 8.708 8.250 0.007 0.000 0.459 60 R N 0.713 121.218 120.500 0.008 0.000 2.128 60 R HA -0.043 4.299 4.340 0.003 0.000 0.211 60 R C 0.297 176.599 176.300 0.004 0.000 1.067 60 R CA 1.576 57.678 56.100 0.004 0.000 1.010 60 R CB 0.230 30.530 30.300 0.000 0.000 0.922 60 R HN 0.126 8.401 8.270 0.008 0.000 0.457 61 S N -0.003 115.701 115.700 0.007 0.000 2.306 61 S HA -0.037 4.431 4.470 -0.004 0.000 0.173 61 S C 0.800 175.409 174.600 0.015 0.000 1.105 61 S CA 0.173 58.376 58.200 0.005 0.000 1.383 61 S CB 0.859 64.063 63.200 0.007 0.000 0.808 61 S HN -0.436 7.880 8.310 0.009 0.000 0.424 62 I N 2.326 122.915 120.570 0.032 0.000 6.224 62 I HA -0.226 3.988 4.170 0.073 0.000 0.126 62 I C -2.315 173.829 176.117 0.045 0.000 1.640 62 I CA 1.102 62.433 61.300 0.051 0.000 2.446 62 I CB -0.875 37.154 38.000 0.047 0.000 3.098 62 I HN 0.177 8.408 8.210 0.035 0.000 0.277 63 K N 0.053 120.469 120.400 0.027 0.000 2.987 63 K HA 0.259 4.753 4.320 0.034 -0.154 0.224 63 K C -1.825 174.756 176.600 -0.032 0.000 1.209 63 K CA -0.459 55.835 56.287 0.011 0.000 0.971 63 K CB 0.690 33.190 32.500 -0.000 0.000 1.252 63 K HN -0.068 8.182 8.250 0.018 0.011 0.580 64 K N 3.671 124.052 120.400 -0.032 0.000 2.270 64 K HA 0.260 4.438 4.320 -0.236 0.000 0.255 64 K C -2.262 174.217 176.600 -0.203 0.000 0.936 64 K CA -1.369 54.799 56.287 -0.198 0.000 0.809 64 K CB 2.671 35.010 32.500 -0.269 0.000 1.131 64 K HN -0.303 7.971 8.250 0.041 0.000 0.427 65 V N 2.595 122.289 119.914 -0.368 0.000 2.760 65 V HA 0.539 4.908 4.120 0.150 -0.159 0.309 65 V C -0.918 175.002 176.094 -0.290 0.000 1.077 65 V CA -2.325 59.889 62.300 -0.142 0.000 0.910 65 V CB 2.714 34.510 31.823 -0.046 0.000 1.008 65 V HN 0.153 8.076 8.190 -0.445 0.000 0.424 66 W N 5.202 126.484 121.300 -0.030 0.000 2.496 66 W HA 0.223 4.866 4.660 -0.029 0.000 0.327 66 W C -1.563 174.934 176.519 -0.038 0.000 1.086 66 W CA -0.994 56.338 57.345 -0.021 0.000 1.222 66 W CB 3.059 32.541 29.460 0.036 0.000 1.304 66 W HN 1.250 9.707 8.180 0.674 0.128 0.547 67 T N 3.337 117.986 114.554 0.160 0.000 2.841 67 T HA 0.514 5.059 4.350 0.099 -0.136 0.285 67 T C -1.589 173.238 174.700 0.211 0.000 0.991 67 T CA -0.461 61.719 62.100 0.134 0.000 0.966 67 T CB 2.756 71.650 68.868 0.044 0.000 0.962 67 T HN 0.357 8.728 8.240 0.099 -0.072 0.438 68 F N 5.606 125.569 119.950 0.021 0.000 2.385 68 F HA 0.153 4.814 4.527 0.224 0.000 0.360 68 F C -0.695 175.218 175.800 0.188 0.000 1.122 68 F CA -1.302 56.807 58.000 0.181 0.000 1.090 68 F CB 0.912 40.103 39.000 0.318 0.000 1.150 68 F HN 1.127 9.559 8.300 0.416 0.118 0.472 69 G N 2.573 111.540 108.800 0.279 0.000 2.398 69 G HA2 -0.019 4.419 3.960 0.248 0.000 0.251 69 G HA3 -0.019 4.147 3.960 0.209 -0.080 0.251 69 G C -2.286 172.680 174.900 0.110 0.000 1.277 69 G CA 0.290 45.516 45.100 0.211 0.000 0.927 69 G HN -0.559 7.849 8.290 0.197 0.000 0.477 70 R N 2.920 123.476 120.500 0.093 0.000 2.441 70 R HA -0.075 4.311 4.340 0.076 0.000 0.300 70 R C -1.089 175.227 176.300 0.027 0.000 1.284 70 R CA 0.479 56.617 56.100 0.064 0.000 1.069 70 R CB -1.034 29.301 30.300 0.058 0.000 1.087 70 R HN 0.227 8.569 8.270 0.107 -0.008 0.519 71 N N 3.706 122.407 118.700 0.003 0.000 2.591 71 N HA 0.347 5.032 4.740 -0.092 0.000 0.263 71 N C -2.224 173.121 175.510 -0.275 0.000 1.308 71 N CA -1.278 51.718 53.050 -0.091 0.000 0.837 71 N CB 2.843 41.290 38.487 -0.066 0.000 1.548 71 N HN -0.420 7.972 8.380 0.050 0.018 0.493 72 P HA -0.124 3.374 4.420 -1.537 0.000 0.231 72 P C -1.715 175.257 177.300 -0.547 0.000 1.158 72 P CA 0.892 63.530 63.100 -0.770 0.000 0.763 72 P CB 0.285 31.749 31.700 -0.392 0.000 0.805 73 A N -6.596 116.076 122.820 -0.247 0.000 2.026 73 A HA -0.136 4.280 4.320 -0.053 -0.128 0.230 73 A C -0.919 176.624 177.584 -0.068 0.000 2.852 73 A CA -0.361 51.627 52.037 -0.081 0.000 2.059 73 A CB -2.325 16.669 19.000 -0.010 0.000 0.223 73 A HN -0.460 7.455 8.150 -0.225 0.099 0.902 74 C N -0.451 118.802 119.300 -0.078 0.000 2.437 74 C HA -0.293 4.105 4.460 -0.104 0.000 0.284 74 C C 0.769 175.726 174.990 -0.056 0.000 1.208 74 C CA 2.905 61.877 59.018 -0.078 0.000 1.764 74 C CB 0.146 27.855 27.740 -0.052 0.000 2.039 74 C HN 0.676 8.856 8.230 -0.084 0.000 0.444 75 D N -2.954 117.427 120.400 -0.032 0.000 2.369 75 D HA -0.077 4.672 4.640 0.182 0.000 0.231 75 D C -1.219 175.037 176.300 -0.073 0.000 0.967 75 D CA 2.018 56.004 54.000 -0.023 0.000 0.905 75 D CB 2.214 42.866 40.800 -0.247 0.000 1.044 75 D HN 0.217 8.502 8.370 -0.039 0.061 0.487 76 Y N -3.902 116.234 120.300 -0.273 0.000 2.504 76 Y HA 0.125 4.614 4.550 -0.102 0.000 0.344 76 Y C -2.625 173.283 175.900 0.013 0.000 1.023 76 Y CA -1.466 56.536 58.100 -0.162 0.000 1.020 76 Y CB 3.203 41.498 38.460 -0.275 0.000 1.282 76 Y HN -0.889 7.333 8.280 -0.097 0.000 0.454 77 H N 9.031 127.695 119.070 -0.677 0.000 2.690 77 H HA 0.448 4.937 4.556 -0.404 -0.175 0.289 77 H C -1.189 173.538 175.328 -1.002 0.000 1.089 77 H CA -1.625 54.055 56.048 -0.614 0.000 1.299 77 H CB 0.421 30.003 29.762 -0.298 0.000 1.405 77 H HN 0.162 8.288 8.280 -0.257 0.000 0.463 78 L N 2.917 123.772 121.223 -0.612 0.000 2.256 78 L HA 0.562 4.544 4.340 -0.597 0.000 0.261 78 L C -0.736 175.999 176.870 -0.225 0.000 1.022 78 L CA -2.068 52.483 54.840 -0.483 0.000 0.828 78 L CB 3.022 44.965 42.059 -0.194 0.000 1.374 78 L HN -0.723 7.360 8.230 -0.244 0.000 0.436 79 G N -2.256 106.464 108.800 -0.133 0.000 2.593 79 G HA2 -0.263 3.638 3.960 -0.099 0.000 0.279 79 G HA3 -0.263 3.673 3.960 -0.040 0.000 0.279 79 G C -1.149 173.748 174.900 -0.005 0.000 1.329 79 G CA -0.319 44.741 45.100 -0.067 0.000 1.036 79 G HN 0.169 8.399 8.290 -0.100 0.000 0.555 80 N N -1.322 117.385 118.700 0.012 0.000 2.621 80 N HA 0.118 5.102 4.740 0.044 -0.218 0.237 80 N C -1.087 174.446 175.510 0.037 0.000 0.997 80 N CA -1.039 52.031 53.050 0.033 0.000 0.918 80 N CB 0.370 38.875 38.487 0.031 0.000 1.122 80 N HN -0.013 8.369 8.380 0.003 0.000 0.510 81 I N 3.549 124.151 120.570 0.052 0.000 2.354 81 I HA 0.162 4.358 4.170 0.044 0.000 0.286 81 I C 0.256 176.414 176.117 0.069 0.000 1.007 81 I CA -1.155 60.178 61.300 0.056 0.000 1.167 81 I CB 1.261 39.296 38.000 0.059 0.000 1.320 81 I HN 0.727 9.343 8.210 0.063 -0.369 0.458 82 S N 6.825 122.559 115.700 0.057 0.000 2.440 82 S HA -0.341 4.165 4.470 0.060 0.000 0.238 82 S C 1.228 175.873 174.600 0.076 0.000 1.010 82 S CA 3.481 61.717 58.200 0.059 0.000 0.972 82 S CB -0.020 63.207 63.200 0.045 0.000 0.774 82 S HN 0.681 9.019 8.310 0.046 0.000 0.501 83 R N -0.510 120.040 120.500 0.082 0.000 1.616 83 R HA -0.009 4.391 4.340 0.100 0.000 0.123 83 R C -0.680 175.719 176.300 0.165 0.000 1.531 83 R CA 0.946 57.108 56.100 0.102 0.000 1.791 83 R CB 0.437 30.783 30.300 0.077 0.000 0.943 83 R HN -0.386 7.885 8.270 0.070 0.041 0.574 84 L N -3.634 117.676 121.223 0.145 0.000 2.276 84 L HA 0.401 5.022 4.340 0.468 0.000 0.286 84 L C -0.170 176.737 176.870 0.061 0.000 1.024 84 L CA 0.332 55.268 54.840 0.161 0.000 0.826 84 L CB 0.443 42.478 42.059 -0.039 0.000 1.211 84 L HN -0.161 8.124 8.230 0.092 0.000 0.422 85 S N 0.080 115.874 115.700 0.156 0.000 4.336 85 S HA -0.155 4.397 4.470 0.137 0.000 0.088 85 S C -0.130 174.597 174.600 0.211 0.000 0.880 85 S CA 1.513 59.802 58.200 0.149 0.000 1.430 85 S CB 0.521 63.779 63.200 0.097 0.000 1.199 85 S HN 0.408 8.903 8.310 0.307 0.000 0.347 86 N N 1.909 120.719 118.700 0.183 0.000 2.237 86 N HA -0.156 4.664 4.740 0.133 -0.001 0.261 86 N C 0.531 176.164 175.510 0.205 0.000 1.267 86 N CA 0.414 53.559 53.050 0.158 0.000 0.901 86 N CB 0.344 38.899 38.487 0.114 0.000 0.986 86 N HN -0.644 7.835 8.380 0.166 0.000 0.450 87 K N 0.625 121.114 120.400 0.148 0.000 1.915 87 K HA -0.318 4.217 4.320 0.160 -0.119 0.205 87 K C -0.165 176.530 176.600 0.159 0.000 1.122 87 K CA 1.453 57.824 56.287 0.140 0.000 1.308 87 K CB -2.299 30.247 32.500 0.077 0.000 1.052 87 K HN 0.401 8.717 8.250 0.110 0.000 0.238 88 H N -0.266 118.924 119.070 0.200 0.000 2.562 88 H HA -0.079 4.585 4.556 0.170 -0.006 0.267 88 H C -0.858 174.653 175.328 0.304 0.000 0.959 88 H CA 1.183 57.362 56.048 0.219 0.000 1.204 88 H CB 1.989 31.883 29.762 0.220 0.000 1.430 88 H HN 0.638 9.118 8.280 0.380 0.028 0.545 89 F N -4.552 115.480 119.950 0.138 0.000 2.793 89 F HA 0.112 4.825 4.527 -0.011 -0.192 0.316 89 F C -3.679 172.212 175.800 0.152 0.000 1.147 89 F CA 0.074 58.108 58.000 0.057 0.000 0.930 89 F CB 1.608 40.605 39.000 -0.005 0.000 1.277 89 F HN -0.475 8.037 8.300 0.353 0.000 0.443 90 Q N 0.531 119.922 119.800 -0.682 0.000 2.495 90 Q HA 0.899 5.066 4.340 -0.508 -0.132 0.287 90 Q C -1.637 173.997 176.000 -0.610 0.000 1.078 90 Q CA -1.598 53.851 55.803 -0.591 0.000 0.793 90 Q CB 5.654 34.314 28.738 -0.130 0.000 1.459 90 Q HN 0.886 8.989 8.270 -0.126 0.091 0.422 91 I N 0.572 121.033 120.570 -0.183 0.000 2.498 91 I HA 0.172 4.455 4.170 0.079 -0.065 0.290 91 I C -1.862 174.407 176.117 0.254 0.000 1.032 91 I CA -0.612 60.734 61.300 0.077 0.000 1.073 91 I CB 3.160 41.236 38.000 0.127 0.000 1.251 91 I HN 1.137 9.200 8.210 -0.017 0.137 0.426 92 L N 5.214 126.555 121.223 0.196 0.000 2.331 92 L HA 0.515 4.981 4.340 0.211 0.000 0.275 92 L C -1.865 175.141 176.870 0.227 0.000 1.022 92 L CA -0.789 54.168 54.840 0.195 0.000 0.812 92 L CB 2.614 44.739 42.059 0.110 0.000 1.257 92 L HN 0.943 9.143 8.230 0.151 0.121 0.435 93 L N 0.744 122.117 121.223 0.251 0.000 2.376 93 L HA 0.363 4.817 4.340 0.190 0.000 0.275 93 L C -1.231 175.734 176.870 0.159 0.000 0.987 93 L CA -1.341 53.643 54.840 0.239 0.000 0.828 93 L CB 2.491 44.786 42.059 0.395 0.000 1.249 93 L HN 0.451 8.806 8.230 0.208 0.000 0.409 94 G N 4.759 113.643 108.800 0.139 0.000 2.254 94 G HA2 -0.231 3.803 3.960 0.123 0.000 0.193 94 G HA3 -0.231 3.786 3.960 0.094 0.000 0.193 94 G C -0.721 174.231 174.900 0.085 0.000 1.233 94 G CA 0.154 45.320 45.100 0.110 0.000 1.290 94 G HN -0.172 8.204 8.290 0.143 0.000 0.517 95 E N 0.893 121.131 120.200 0.064 0.000 4.153 95 E HA -0.402 3.972 4.350 0.040 0.000 0.193 95 E C -0.911 175.716 176.600 0.046 0.000 1.249 95 E CA 2.477 58.907 56.400 0.049 0.000 2.292 95 E CB -0.156 29.574 29.700 0.050 0.000 1.844 95 E HN 0.388 8.784 8.360 0.059 0.000 0.356 96 D N -0.090 120.342 120.400 0.053 0.000 2.997 96 D HA 0.210 4.873 4.640 0.039 0.000 0.362 96 D C -0.106 176.228 176.300 0.057 0.000 1.298 96 D CA -0.401 53.627 54.000 0.046 0.000 0.756 96 D CB 0.299 41.121 40.800 0.036 0.000 1.216 96 D HN 0.013 8.373 8.370 0.063 0.048 0.496 97 G N 1.595 110.439 108.800 0.073 0.000 4.148 97 G HA2 -0.558 3.459 3.960 0.094 0.000 0.221 97 G HA3 -0.558 3.441 3.960 0.064 0.000 0.221 97 G C -0.029 174.960 174.900 0.148 0.000 1.373 97 G CA 0.594 45.748 45.100 0.091 0.000 0.940 97 G HN 0.286 8.620 8.290 0.072 0.000 0.610 98 N N 1.731 120.503 118.700 0.119 0.000 2.221 98 N HA -0.110 4.740 4.740 0.182 0.000 0.239 98 N C -0.945 174.643 175.510 0.131 0.000 1.328 98 N CA 0.754 53.884 53.050 0.134 0.000 0.878 98 N CB 1.026 39.562 38.487 0.082 0.000 1.083 98 N HN -0.157 8.198 8.380 0.086 0.076 0.471 99 L N -3.162 118.113 121.223 0.088 0.000 2.334 99 L HA 0.077 4.469 4.340 0.087 0.000 0.270 99 L C -1.294 175.611 176.870 0.059 0.000 1.018 99 L CA -0.274 54.602 54.840 0.060 0.000 0.811 99 L CB 1.772 43.824 42.059 -0.012 0.000 1.271 99 L HN 0.020 8.294 8.230 0.074 0.000 0.443 100 L N -0.534 120.734 121.223 0.074 0.000 2.388 100 L HA 1.011 5.656 4.340 0.062 -0.269 0.264 100 L C -1.356 175.572 176.870 0.097 0.000 0.998 100 L CA -1.295 53.591 54.840 0.076 0.000 0.817 100 L CB 4.630 46.735 42.059 0.077 0.000 1.338 100 L HN 1.050 9.239 8.230 0.091 0.095 0.414 101 L N 0.751 122.036 121.223 0.103 0.000 2.333 101 L HA 0.305 4.758 4.340 0.188 0.000 0.280 101 L C -1.934 175.037 176.870 0.169 0.000 1.004 101 L CA -1.068 53.873 54.840 0.170 0.000 0.820 101 L CB 1.566 43.733 42.059 0.180 0.000 1.247 101 L HN 0.999 9.201 8.230 0.082 0.077 0.416 102 N N 3.538 122.349 118.700 0.184 0.000 2.476 102 N HA 0.239 5.222 4.740 0.112 -0.176 0.257 102 N C -1.705 173.958 175.510 0.256 0.000 0.970 102 N CA -1.350 51.784 53.050 0.140 0.000 0.938 102 N CB 2.487 41.012 38.487 0.063 0.000 1.144 102 N HN 0.747 9.114 8.380 0.162 0.110 0.500 103 D N 6.547 127.077 120.400 0.218 0.000 2.339 103 D HA 0.198 5.148 4.640 0.515 0.000 0.241 103 D C -1.637 174.730 176.300 0.111 0.000 1.183 103 D CA 0.246 54.387 54.000 0.234 0.000 0.859 103 D CB 0.660 41.502 40.800 0.069 0.000 1.067 103 D HN -0.368 8.081 8.370 0.131 0.000 0.484 104 I N 0.410 121.054 120.570 0.123 0.000 2.420 104 I HA 0.308 4.467 4.170 -0.017 0.000 0.282 104 I C -2.798 173.232 176.117 -0.146 0.000 1.019 104 I CA -1.768 59.534 61.300 0.004 0.000 1.130 104 I CB 1.429 39.443 38.000 0.023 0.000 1.262 104 I HN -0.479 7.893 8.210 0.270 0.000 0.454 105 S N 6.592 122.154 115.700 -0.230 0.000 2.667 105 S HA 0.357 4.426 4.470 -0.772 -0.062 0.292 105 S C 0.017 174.526 174.600 -0.152 0.000 1.126 105 S CA -1.571 56.347 58.200 -0.470 0.000 0.881 105 S CB 3.722 66.605 63.200 -0.530 0.000 1.132 105 S HN -0.397 7.834 8.310 -0.130 0.000 0.492 106 T N 3.649 118.173 114.554 -0.049 0.000 2.639 106 T HA -0.242 4.116 4.350 0.014 0.000 0.261 106 T C 1.580 176.301 174.700 0.035 0.000 1.053 106 T CA 4.131 66.248 62.100 0.029 0.000 1.158 106 T CB -0.021 68.897 68.868 0.083 0.000 0.863 106 T HN 0.493 8.717 8.240 -0.025 0.000 0.413 107 N N -1.512 117.234 118.700 0.077 0.000 2.460 107 N HA -0.023 4.743 4.740 0.043 0.000 0.193 107 N C -0.779 174.783 175.510 0.086 0.000 1.080 107 N CA 0.406 53.502 53.050 0.076 0.000 0.869 107 N CB 0.602 39.148 38.487 0.099 0.000 1.201 107 N HN -0.225 8.227 8.380 0.119 0.000 0.457 108 G N -2.364 106.539 108.800 0.172 0.000 2.741 108 G HA2 0.250 4.184 3.960 -0.045 0.000 0.293 108 G HA3 0.250 4.520 3.960 0.516 0.000 0.293 108 G C -2.122 172.957 174.900 0.299 0.000 1.457 108 G CA 0.212 45.441 45.100 0.215 0.000 1.098 108 G HN -0.591 7.825 8.290 0.210 0.000 0.536 109 T N 4.976 119.527 114.554 -0.005 0.000 2.841 109 T HA 0.573 5.142 4.350 0.365 0.000 0.283 109 T C -1.601 173.080 174.700 -0.031 0.000 1.000 109 T CA -0.328 61.840 62.100 0.114 0.000 0.977 109 T CB 2.382 71.246 68.868 -0.008 0.000 0.979 109 T HN 0.051 8.130 8.240 -0.268 0.000 0.446 110 W N 3.630 124.908 121.300 -0.037 0.000 2.761 110 W HA 0.270 4.909 4.660 -0.035 0.000 0.340 110 W C -2.078 174.394 176.519 -0.079 0.000 1.072 110 W CA -1.022 56.295 57.345 -0.047 0.000 1.215 110 W CB 4.458 33.895 29.460 -0.039 0.000 1.420 110 W HN 1.266 9.619 8.180 0.439 0.090 0.519 111 L N 2.507 123.796 121.223 0.109 0.000 2.342 111 L HA 0.391 4.869 4.340 0.008 -0.133 0.276 111 L C 0.083 176.992 176.870 0.065 0.000 0.997 111 L CA -1.175 53.687 54.840 0.037 0.000 0.838 111 L CB 1.597 43.645 42.059 -0.017 0.000 1.224 111 L HN 0.107 8.245 8.230 0.077 0.138 0.416 112 N N 7.983 126.710 118.700 0.045 0.000 2.708 112 N HA -0.319 4.432 4.740 0.018 0.000 0.251 112 N C -0.318 175.236 175.510 0.073 0.000 1.017 112 N CA 1.250 54.321 53.050 0.036 0.000 0.742 112 N CB -1.668 36.827 38.487 0.014 0.000 0.943 112 N HN 1.097 9.489 8.380 0.020 0.000 0.539 113 G N -6.512 102.371 108.800 0.137 0.000 2.149 113 G HA2 -0.452 3.604 3.960 0.159 0.000 0.235 113 G HA3 -0.452 3.564 3.960 0.093 0.000 0.235 113 G C -1.248 173.828 174.900 0.292 0.000 1.018 113 G CA 0.006 45.213 45.100 0.178 0.000 0.728 113 G HN 0.386 8.764 8.290 0.158 0.007 0.508 114 Q N -0.787 119.198 119.800 0.308 0.000 2.533 114 Q HA 0.089 4.529 4.340 0.166 0.000 0.251 114 Q C -1.122 174.795 176.000 -0.137 0.000 0.966 114 Q CA -1.944 53.937 55.803 0.129 0.000 0.714 114 Q CB 2.147 30.908 28.738 0.037 0.000 1.284 114 Q HN -0.412 7.956 8.270 0.290 0.076 0.478 115 K N 6.978 127.023 120.400 -0.593 0.000 2.530 115 K HA -0.279 2.967 4.320 -2.069 -0.167 0.280 115 K C -0.727 175.506 176.600 -0.610 0.000 1.004 115 K CA 1.365 56.829 56.287 -1.373 0.000 1.071 115 K CB 0.006 31.627 32.500 -1.466 0.000 0.876 115 K HN 0.321 8.444 8.250 -0.211 0.000 0.487 116 V N -1.099 118.500 119.914 -0.524 0.000 3.145 116 V HA 0.466 4.448 4.120 -0.231 0.000 0.311 116 V C -1.723 174.228 176.094 -0.238 0.000 1.238 116 V CA -3.299 58.835 62.300 -0.277 0.000 1.066 116 V CB 3.279 35.002 31.823 -0.168 0.000 1.144 116 V HN 0.657 8.460 8.190 -0.646 0.000 0.465 117 E N 0.326 120.439 120.200 -0.144 0.000 2.301 117 E HA 0.076 4.351 4.350 -0.125 0.000 0.275 117 E C -0.215 176.337 176.600 -0.079 0.000 1.030 117 E CA -1.021 55.315 56.400 -0.107 0.000 0.852 117 E CB 1.575 31.232 29.700 -0.072 0.000 1.060 117 E HN 0.279 8.568 8.360 -0.118 0.000 0.401 118 K N 4.501 124.859 120.400 -0.070 0.000 2.286 118 K HA -0.271 4.193 4.320 -0.045 -0.171 0.256 118 K C 0.033 176.620 176.600 -0.021 0.000 0.999 118 K CA 0.683 56.943 56.287 -0.045 0.000 0.908 118 K CB 0.873 33.346 32.500 -0.045 0.000 0.981 118 K HN 0.271 8.475 8.250 -0.077 0.000 0.500 119 N N -2.716 115.982 118.700 -0.003 0.000 2.693 119 N HA -0.414 4.406 4.740 0.020 -0.067 0.250 119 N C -0.904 174.611 175.510 0.008 0.000 1.033 119 N CA 1.344 54.399 53.050 0.008 0.000 0.747 119 N CB -1.377 37.110 38.487 0.000 0.000 0.964 119 N HN 0.042 8.356 8.380 -0.002 0.065 0.540 120 S N -1.185 114.521 115.700 0.010 0.000 2.520 120 S HA 0.132 4.604 4.470 0.004 0.000 0.324 120 S C -0.455 174.160 174.600 0.025 0.000 1.069 120 S CA -1.513 56.691 58.200 0.006 0.000 1.121 120 S CB 1.696 64.887 63.200 -0.015 0.000 0.971 120 S HN -0.712 7.586 8.310 0.014 0.021 0.463 121 N N 7.561 126.278 118.700 0.029 0.000 2.407 121 N HA -0.218 4.702 4.740 0.059 -0.145 0.250 121 N C -0.383 175.149 175.510 0.037 0.000 1.236 121 N CA 1.272 54.347 53.050 0.042 0.000 0.879 121 N CB 0.243 38.753 38.487 0.038 0.000 1.088 121 N HN 0.293 8.686 8.380 0.021 0.000 0.450 122 Q N 0.307 120.136 119.800 0.049 0.000 2.394 122 Q HA 0.191 4.545 4.340 0.023 0.000 0.273 122 Q C -0.849 175.174 176.000 0.038 0.000 1.089 122 Q CA -1.929 53.895 55.803 0.036 0.000 0.812 122 Q CB 3.988 32.746 28.738 0.033 0.000 1.353 122 Q HN 0.421 8.713 8.270 0.067 0.019 0.438 123 L N 4.064 125.302 121.223 0.026 0.000 2.433 123 L HA 0.015 4.375 4.340 0.033 0.000 0.275 123 L C 0.214 177.096 176.870 0.020 0.000 1.128 123 L CA 0.233 55.088 54.840 0.025 0.000 0.875 123 L CB 0.800 42.870 42.059 0.018 0.000 1.171 123 L HN 0.398 8.639 8.230 0.018 0.000 0.463 124 L N 7.728 128.965 121.223 0.024 0.000 2.573 124 L HA -0.219 4.128 4.340 0.011 0.000 0.290 124 L C -0.718 176.150 176.870 -0.004 0.000 1.247 124 L CA 1.522 56.367 54.840 0.009 0.000 0.876 124 L CB 0.688 42.748 42.059 0.001 0.000 1.123 124 L HN 0.713 8.859 8.230 0.033 0.104 0.505 125 S N 2.894 118.583 115.700 -0.018 0.000 2.568 125 S HA 0.224 4.680 4.470 -0.023 0.000 0.293 125 S C -1.277 173.291 174.600 -0.054 0.000 1.089 125 S CA -0.894 57.288 58.200 -0.029 0.000 0.945 125 S CB 2.531 65.716 63.200 -0.025 0.000 1.077 125 S HN 0.011 8.309 8.310 -0.020 0.000 0.485 126 Q N 2.932 122.694 119.800 -0.064 0.000 2.286 126 Q HA -0.080 4.179 4.340 -0.135 0.000 0.265 126 Q C 0.892 176.824 176.000 -0.112 0.000 1.080 126 Q CA 0.664 56.403 55.803 -0.106 0.000 0.906 126 Q CB -0.637 28.041 28.738 -0.099 0.000 1.227 126 Q HN 0.402 8.642 8.270 -0.049 0.000 0.409 127 G N 4.775 113.486 108.800 -0.148 0.000 2.198 127 G HA2 -0.434 3.619 3.960 -0.111 0.000 0.260 127 G HA3 -0.434 3.465 3.960 -0.101 0.000 0.260 127 G C -0.581 174.286 174.900 -0.055 0.000 1.025 127 G CA 0.179 45.215 45.100 -0.106 0.000 0.769 127 G HN 0.406 8.583 8.290 -0.188 0.000 0.507 128 D N -0.326 120.042 120.400 -0.054 0.000 2.390 128 D HA -0.248 4.370 4.640 -0.037 0.000 0.236 128 D C -1.709 174.564 176.300 -0.045 0.000 1.189 128 D CA 1.439 55.414 54.000 -0.042 0.000 0.887 128 D CB 1.609 42.387 40.800 -0.037 0.000 1.198 128 D HN -0.700 7.602 8.370 -0.065 0.030 0.444 129 E N 0.879 121.047 120.200 -0.053 0.000 2.321 129 E HA 0.699 5.147 4.350 -0.093 -0.154 0.278 129 E C -1.967 174.573 176.600 -0.099 0.000 0.902 129 E CA -1.282 55.073 56.400 -0.075 0.000 0.758 129 E CB 4.184 33.855 29.700 -0.049 0.000 1.213 129 E HN -0.288 8.198 8.360 -0.044 -0.152 0.426 130 I N 6.799 127.259 120.570 -0.184 0.000 2.378 130 I HA 0.593 4.859 4.170 -0.103 -0.158 0.291 130 I C -0.476 175.561 176.117 -0.133 0.000 0.992 130 I CA -1.440 59.737 61.300 -0.204 0.000 1.154 130 I CB 1.558 39.268 38.000 -0.483 0.000 1.315 130 I HN 1.022 8.979 8.210 -0.229 0.115 0.448 131 T N 8.602 123.164 114.554 0.013 0.000 2.867 131 T HA 0.673 5.144 4.350 -0.052 -0.152 0.282 131 T C -1.095 173.685 174.700 0.133 0.000 1.000 131 T CA -0.132 61.983 62.100 0.024 0.000 1.042 131 T CB 1.446 70.309 68.868 -0.007 0.000 0.973 131 T HN 0.736 8.889 8.240 0.097 0.145 0.465 132 V N -2.484 117.451 119.914 0.035 0.000 3.114 132 V HA 0.547 4.882 4.120 0.359 0.000 0.308 132 V C -0.954 175.125 176.094 -0.026 0.000 1.168 132 V CA -3.434 58.950 62.300 0.139 0.000 1.015 132 V CB 3.596 35.520 31.823 0.169 0.000 1.050 132 V HN 1.075 9.102 8.190 -0.056 0.129 0.433 133 G N 0.953 109.782 108.800 0.049 0.000 2.272 133 G HA2 -0.415 3.574 3.960 0.048 0.000 0.280 133 G HA3 -0.415 3.513 3.960 -0.054 0.000 0.280 133 G C -0.455 174.344 174.900 -0.169 0.000 1.067 133 G CA 0.578 45.660 45.100 -0.030 0.000 0.902 133 G HN 0.245 8.675 8.290 0.232 0.000 0.500 134 V N -0.784 118.905 119.914 -0.375 0.000 3.003 134 V HA -0.350 3.487 4.120 -0.473 0.000 0.305 134 V C 0.731 176.643 176.094 -0.304 0.000 1.078 134 V CA 1.618 63.562 62.300 -0.593 0.000 1.083 134 V CB -0.010 30.909 31.823 -1.507 0.000 1.039 134 V HN -0.247 7.725 8.190 -0.363 0.000 0.481 135 G N 5.292 113.946 108.800 -0.243 0.000 3.675 135 G HA2 -0.130 3.779 3.960 -0.085 0.000 0.206 135 G HA3 -0.130 3.784 3.960 -0.076 0.000 0.206 135 G C -1.629 173.214 174.900 -0.094 0.000 1.086 135 G CA 0.214 45.245 45.100 -0.115 0.000 0.894 135 G HN 0.372 8.487 8.290 -0.292 0.000 0.412 136 V N 3.207 123.057 119.914 -0.106 0.000 2.588 136 V HA 0.250 4.329 4.120 -0.069 0.000 0.304 136 V C 0.385 176.421 176.094 -0.098 0.000 1.042 136 V CA -1.755 60.496 62.300 -0.082 0.000 0.877 136 V CB 2.327 34.115 31.823 -0.058 0.000 0.996 136 V HN -0.354 7.760 8.190 -0.127 0.000 0.425 137 E N 7.832 127.982 120.200 -0.084 0.000 2.171 137 E HA -0.374 3.913 4.350 -0.105 0.000 0.197 137 E C 0.346 176.900 176.600 -0.076 0.000 0.997 137 E CA 2.985 59.334 56.400 -0.084 0.000 0.810 137 E CB -0.494 29.168 29.700 -0.062 0.000 0.738 137 E HN 0.727 9.045 8.360 -0.070 0.000 0.467 138 S N -4.029 111.634 115.700 -0.063 0.000 2.605 138 S HA -0.006 4.432 4.470 -0.053 0.000 0.217 138 S C -0.426 174.139 174.600 -0.057 0.000 0.958 138 S CA 0.615 58.783 58.200 -0.053 0.000 0.919 138 S CB -0.199 62.977 63.200 -0.040 0.000 0.780 138 S HN -0.154 8.099 8.310 -0.058 0.022 0.507 139 D N 1.578 121.935 120.400 -0.072 0.000 2.720 139 D HA 0.239 4.843 4.640 -0.059 0.000 0.285 139 D C -2.400 173.840 176.300 -0.099 0.000 1.359 139 D CA -0.074 53.883 54.000 -0.072 0.000 0.818 139 D CB 1.166 41.931 40.800 -0.060 0.000 1.108 139 D HN 0.007 8.112 8.370 -0.083 0.215 0.474 140 I N -1.573 118.928 120.570 -0.116 0.000 2.437 140 I HA 0.139 4.495 4.170 -0.172 -0.289 0.298 140 I C -0.825 175.221 176.117 -0.119 0.000 0.984 140 I CA -0.758 60.451 61.300 -0.152 0.000 1.214 140 I CB 1.838 39.720 38.000 -0.196 0.000 1.365 140 I HN -0.654 7.494 8.210 -0.103 0.000 0.469 141 L N 6.445 127.595 121.223 -0.122 0.000 2.329 141 L HA 0.350 4.639 4.340 -0.085 0.000 0.279 141 L C -1.799 175.012 176.870 -0.099 0.000 1.014 141 L CA -0.915 53.864 54.840 -0.102 0.000 0.814 141 L CB 3.279 45.268 42.059 -0.116 0.000 1.257 141 L HN 1.208 9.249 8.230 -0.140 0.105 0.424 142 S N 2.209 117.858 115.700 -0.084 0.000 2.568 142 S HA 0.555 5.082 4.470 -0.092 -0.112 0.302 142 S C -1.854 172.691 174.600 -0.092 0.000 1.082 142 S CA -2.016 56.133 58.200 -0.085 0.000 1.009 142 S CB 2.067 65.226 63.200 -0.069 0.000 1.069 142 S HN 0.556 8.823 8.310 -0.072 0.000 0.500 143 L N 3.390 124.536 121.223 -0.129 0.000 2.438 143 L HA 0.308 4.594 4.340 -0.090 0.000 0.270 143 L C -2.104 174.688 176.870 -0.129 0.000 0.972 143 L CA -0.890 53.855 54.840 -0.158 0.000 0.831 143 L CB 3.326 45.176 42.059 -0.348 0.000 1.273 143 L HN 0.627 8.698 8.230 -0.131 0.081 0.405 144 V N 3.827 123.707 119.914 -0.056 0.000 2.680 144 V HA 0.491 4.723 4.120 -0.046 -0.139 0.309 144 V C -1.544 174.562 176.094 0.021 0.000 1.052 144 V CA -1.237 61.050 62.300 -0.021 0.000 0.908 144 V CB 3.390 35.220 31.823 0.011 0.000 1.001 144 V HN 0.013 8.187 8.190 -0.027 0.000 0.431 145 I N 4.401 124.982 120.570 0.019 0.000 2.378 145 I HA 0.313 4.647 4.170 0.071 -0.121 0.291 145 I C -2.372 173.785 176.117 0.066 0.000 0.992 145 I CA -1.276 60.049 61.300 0.042 0.000 1.154 145 I CB 3.167 41.171 38.000 0.008 0.000 1.315 145 I HN 0.799 9.005 8.210 -0.007 0.000 0.448 146 F N 9.351 129.272 119.950 -0.048 0.000 2.347 146 F HA 0.455 4.960 4.527 -0.036 0.000 0.366 146 F C -2.227 173.535 175.800 -0.063 0.000 1.107 146 F CA -2.114 55.859 58.000 -0.045 0.000 1.058 146 F CB 1.883 40.861 39.000 -0.035 0.000 1.236 146 F HN 1.229 9.525 8.300 0.196 0.122 0.456 147 I N 7.460 127.866 120.570 -0.273 0.000 2.353 147 I HA 0.087 4.220 4.170 -0.062 0.000 0.293 147 I C -1.244 174.749 176.117 -0.207 0.000 0.992 147 I CA -1.218 59.981 61.300 -0.168 0.000 1.268 147 I CB 1.273 39.181 38.000 -0.154 0.000 1.387 147 I HN -0.060 7.893 8.210 -0.428 0.000 0.478 148 N N 5.264 123.974 118.700 0.016 0.000 2.488 148 N HA -0.047 4.747 4.740 0.089 0.000 0.274 148 N C 0.378 175.932 175.510 0.073 0.000 1.111 148 N CA -0.439 52.668 53.050 0.094 0.000 0.974 148 N CB 0.975 39.570 38.487 0.180 0.000 1.089 148 N HN 0.138 8.541 8.380 0.038 0.000 0.465 149 D N 2.710 123.136 120.400 0.042 0.000 2.263 149 D HA -0.313 4.348 4.640 0.035 0.000 0.208 149 D C 1.523 177.871 176.300 0.080 0.000 0.971 149 D CA 3.725 57.751 54.000 0.043 0.000 0.867 149 D CB 0.164 40.974 40.800 0.017 0.000 0.929 149 D HN 0.596 8.985 8.370 0.032 0.000 0.492 150 K N -0.172 120.289 120.400 0.102 0.000 2.063 150 K HA -0.316 4.040 4.320 0.061 0.000 0.208 150 K C 2.143 178.812 176.600 0.114 0.000 1.048 150 K CA 3.142 59.487 56.287 0.096 0.000 0.928 150 K CB -0.288 32.275 32.500 0.105 0.000 0.713 150 K HN -0.142 8.134 8.250 0.108 0.039 0.442 151 F N 0.474 120.436 119.950 0.020 0.000 2.126 151 F HA -0.342 4.200 4.527 0.025 0.000 0.299 151 F C 1.719 177.527 175.800 0.013 0.000 1.096 151 F CA 3.735 61.747 58.000 0.020 0.000 1.255 151 F CB 0.140 39.151 39.000 0.020 0.000 0.997 151 F HN 0.404 9.220 8.300 0.300 -0.336 0.479 152 K N -1.386 119.107 120.400 0.154 0.000 2.063 152 K HA -0.483 3.880 4.320 0.071 0.000 0.208 152 K C 2.450 179.034 176.600 -0.025 0.000 1.048 152 K CA 3.746 60.069 56.287 0.060 0.000 0.928 152 K CB -0.324 32.217 32.500 0.068 0.000 0.713 152 K HN -0.539 7.761 8.250 0.216 0.079 0.442 153 Q N -1.178 118.612 119.800 -0.017 0.000 2.084 153 Q HA -0.312 4.014 4.340 -0.024 0.000 0.202 153 Q C 2.473 178.431 176.000 -0.070 0.000 0.978 153 Q CA 3.110 58.895 55.803 -0.031 0.000 0.844 153 Q CB -0.157 28.575 28.738 -0.010 0.000 0.898 153 Q HN -0.285 7.917 8.270 0.015 0.077 0.426 154 C N 0.099 119.328 119.300 -0.119 0.000 2.432 154 C HA -0.326 4.071 4.460 -0.105 0.000 0.277 154 C C 1.662 176.535 174.990 -0.195 0.000 1.249 154 C CA 4.412 63.331 59.018 -0.165 0.000 1.725 154 C CB -0.417 27.181 27.740 -0.236 0.000 2.028 154 C HN -0.232 7.850 8.230 -0.113 0.080 0.477 155 L N -0.213 120.850 121.223 -0.268 0.000 2.093 155 L HA -0.337 3.878 4.340 -0.208 0.000 0.208 155 L C 1.606 178.415 176.870 -0.101 0.000 1.085 155 L CA 3.484 58.200 54.840 -0.207 0.000 0.755 155 L CB 0.107 42.036 42.059 -0.217 0.000 0.904 155 L HN -0.170 7.863 8.230 -0.329 0.000 0.435 156 E N -0.919 119.235 120.200 -0.077 0.000 2.110 156 E HA -0.337 3.994 4.350 -0.032 0.000 0.193 156 E C 1.424 178.001 176.600 -0.039 0.000 0.988 156 E CA 2.652 59.027 56.400 -0.043 0.000 0.804 156 E CB 0.246 29.929 29.700 -0.029 0.000 0.745 156 E HN -0.213 8.094 8.360 -0.088 0.000 0.458 157 Q N -3.312 116.459 119.800 -0.048 0.000 2.204 157 Q HA -0.096 4.227 4.340 -0.028 0.000 0.198 157 Q C -0.538 175.438 176.000 -0.041 0.000 0.946 157 Q CA 0.752 56.532 55.803 -0.038 0.000 0.859 157 Q CB 1.003 29.720 28.738 -0.035 0.000 0.946 157 Q HN -0.584 7.639 8.270 -0.061 0.010 0.474 158 N N -3.841 114.824 118.700 -0.059 0.000 2.708 158 N HA -0.460 4.284 4.740 -0.075 -0.049 0.251 158 N C -0.757 174.731 175.510 -0.037 0.000 1.017 158 N CA 0.926 53.942 53.050 -0.056 0.000 0.742 158 N CB -2.134 36.326 38.487 -0.045 0.000 0.943 158 N HN 0.185 8.403 8.380 -0.078 0.115 0.539 159 K N -1.140 119.240 120.400 -0.034 0.000 2.098 159 K HA 0.059 4.369 4.320 -0.018 0.000 0.261 159 K C -0.313 176.277 176.600 -0.018 0.000 0.987 159 K CA -0.739 55.535 56.287 -0.021 0.000 0.916 159 K CB 1.614 34.104 32.500 -0.017 0.000 1.039 159 K HN -0.285 7.929 8.250 -0.041 0.011 0.455 160 V N 3.267 123.175 119.914 -0.010 0.000 2.740 160 V HA -0.102 4.015 4.120 -0.006 0.000 0.303 160 V C 0.240 176.334 176.094 0.000 0.000 1.054 160 V CA 0.407 62.705 62.300 -0.004 0.000 1.106 160 V CB 0.571 32.394 31.823 -0.000 0.000 0.957 160 V HN -0.016 8.169 8.190 -0.008 0.000 0.486 161 D N 5.706 126.109 120.400 0.004 0.000 2.389 161 D HA -0.137 4.508 4.640 0.008 0.000 0.278 161 D C -0.875 175.436 176.300 0.018 0.000 1.398 161 D CA 1.268 55.275 54.000 0.012 0.000 1.090 161 D CB -0.534 40.276 40.800 0.018 0.000 1.108 161 D HN 0.191 8.563 8.370 0.004 0.000 0.532 162 R N 2.158 122.667 120.500 0.015 0.000 2.947 162 R HA 0.323 4.679 4.340 0.028 0.000 0.253 162 R C -0.606 175.704 176.300 0.018 0.000 1.208 162 R CA -1.593 54.519 56.100 0.020 0.000 1.012 162 R CB 1.200 31.508 30.300 0.014 0.000 1.267 162 R HN -0.406 7.870 8.270 0.010 0.000 0.473 163 I N 1.582 122.163 120.570 0.018 0.000 2.421 163 I HA 0.003 4.179 4.170 0.010 0.000 0.291 163 I C 0.434 176.554 176.117 0.005 0.000 1.089 163 I CA 0.490 61.797 61.300 0.011 0.000 1.354 163 I CB -0.096 37.911 38.000 0.011 0.000 1.413 163 I HN 0.153 8.376 8.210 0.021 0.000 0.513 164 R N 0.000 120.501 120.500 0.001 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 164 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 164 R HN 0.000 8.271 8.270 0.001 0.000 0.535