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 2rq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVMTVRVIAP DKTVWDAPAE EVILPSTTGQ LGILSNHAPL LTALETGVMR DATA SEQUENCE VRQDREWVAI ALMGGFAEVE NNEVTILVNG AERGDTIDLE KAKAEFAAAQ DATA SEQUENCE AALAQAEQGE SKQAKIQATQ AFRRARARLQ AAGGVVEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N -6.306 113.620 119.914 0.019 0.000 3.206 2 V HA 0.220 4.354 4.120 0.022 0.000 0.305 2 V C -1.782 174.327 176.094 0.025 0.000 1.257 2 V CA -1.688 60.625 62.300 0.021 0.000 1.057 2 V CB 2.480 34.314 31.823 0.017 0.000 1.075 2 V HN -0.657 7.545 8.190 0.019 0.000 0.443 3 M N 0.080 119.696 119.600 0.025 0.000 2.444 3 M HA 0.227 4.872 4.480 0.031 -0.146 0.319 3 M C -1.682 174.632 176.300 0.025 0.000 1.183 3 M CA -0.193 55.124 55.300 0.027 0.000 1.032 3 M CB 3.034 35.649 32.600 0.026 0.000 1.569 3 M HN 0.296 8.600 8.290 0.024 0.000 0.468 4 T N 3.617 118.187 114.554 0.027 0.000 2.963 4 T HA 0.302 4.667 4.350 0.026 0.000 0.328 4 T C -1.075 173.644 174.700 0.032 0.000 1.048 4 T CA -0.473 61.644 62.100 0.029 0.000 1.033 4 T CB 0.128 69.015 68.868 0.031 0.000 1.010 4 T HN 0.045 8.203 8.240 0.029 0.099 0.469 5 V N 1.438 121.371 119.914 0.031 0.000 2.509 5 V HA 0.334 4.473 4.120 0.032 0.000 0.284 5 V C -2.401 173.724 176.094 0.051 0.000 1.047 5 V CA -1.842 60.478 62.300 0.035 0.000 0.952 5 V CB 0.942 32.781 31.823 0.028 0.000 0.988 5 V HN 0.016 8.223 8.190 0.028 0.000 0.469 6 R N 3.148 123.682 120.500 0.057 0.000 2.564 6 R HA 0.464 4.937 4.340 0.101 -0.072 0.284 6 R C -1.895 174.448 176.300 0.071 0.000 1.031 6 R CA -1.561 54.585 56.100 0.078 0.000 0.904 6 R CB 3.516 33.861 30.300 0.074 0.000 1.199 6 R HN 0.569 8.867 8.270 0.047 0.000 0.443 7 V N 3.480 123.448 119.914 0.089 0.000 2.617 7 V HA 0.170 4.325 4.120 0.059 0.000 0.298 7 V C -1.511 174.616 176.094 0.054 0.000 1.048 7 V CA -1.120 61.222 62.300 0.071 0.000 0.964 7 V CB 1.544 33.416 31.823 0.081 0.000 1.004 7 V HN -0.105 8.158 8.190 0.122 0.000 0.466 8 I N 3.235 123.828 120.570 0.038 0.000 2.802 8 I HA 0.190 4.362 4.170 0.004 0.000 0.298 8 I C -2.734 173.393 176.117 0.017 0.000 1.176 8 I CA -1.134 60.177 61.300 0.018 0.000 1.025 8 I CB 4.172 42.181 38.000 0.015 0.000 1.243 8 I HN 0.838 8.970 8.210 0.043 0.104 0.424 9 A N 2.109 124.930 122.820 0.002 0.000 2.386 9 A HA 0.997 5.535 4.320 0.015 -0.208 0.308 9 A C -1.499 176.084 177.584 -0.001 0.000 1.128 9 A CA -3.280 48.759 52.037 0.004 0.000 0.789 9 A CB 1.824 20.822 19.000 -0.004 0.000 1.325 9 A HN 0.616 8.759 8.150 -0.012 0.000 0.437 10 P HA -0.101 4.320 4.420 0.002 0.000 0.234 10 P C -0.988 176.308 177.300 -0.008 0.000 1.167 10 P CA 2.121 65.222 63.100 0.002 0.000 0.763 10 P CB 0.161 31.867 31.700 0.009 0.000 0.835 11 D N -4.224 116.168 120.400 -0.013 0.000 2.423 11 D HA 0.075 4.704 4.640 -0.017 0.000 0.212 11 D C -0.553 175.728 176.300 -0.031 0.000 1.060 11 D CA 0.640 54.628 54.000 -0.020 0.000 0.872 11 D CB 1.064 41.853 40.800 -0.019 0.000 1.012 11 D HN 0.090 8.375 8.370 -0.012 0.078 0.503 12 K N -3.635 116.743 120.400 -0.037 0.000 3.417 12 K HA 0.106 4.394 4.320 -0.052 0.000 0.375 12 K C -2.391 174.172 176.600 -0.063 0.000 1.013 12 K CA -0.322 55.931 56.287 -0.056 0.000 0.769 12 K CB 1.887 34.343 32.500 -0.074 0.000 1.443 12 K HN -0.888 7.229 8.250 -0.029 0.116 0.474 13 T N -1.610 112.886 114.554 -0.097 0.000 2.867 13 T HA 0.287 4.600 4.350 -0.063 0.000 0.282 13 T C -0.195 174.407 174.700 -0.163 0.000 1.000 13 T CA -0.167 61.869 62.100 -0.106 0.000 1.042 13 T CB 0.535 69.334 68.868 -0.115 0.000 0.973 13 T HN 0.035 8.206 8.240 -0.115 0.000 0.465 14 V N 3.479 123.336 119.914 -0.094 0.000 2.326 14 V HA 0.205 4.251 4.120 -0.123 0.000 0.237 14 V C -0.335 175.715 176.094 -0.073 0.000 1.044 14 V CA 2.036 64.302 62.300 -0.057 0.000 1.035 14 V CB 1.021 32.893 31.823 0.082 0.000 0.675 14 V HN 0.341 8.507 8.190 -0.039 0.000 0.470 15 W N -4.705 116.595 121.300 0.001 0.000 2.895 15 W HA 0.088 4.748 4.660 0.000 0.000 0.415 15 W C -2.804 173.716 176.519 0.002 0.000 0.951 15 W CA 0.365 57.710 57.345 0.000 0.000 1.060 15 W CB 3.142 32.601 29.460 -0.002 0.000 1.492 15 W HN -0.463 7.805 8.180 0.147 0.000 0.569 16 D N -3.090 117.524 120.400 0.357 0.000 2.337 16 D HA 0.239 5.101 4.640 0.141 -0.138 0.238 16 D C -2.114 174.255 176.300 0.115 0.000 1.331 16 D CA -0.380 53.726 54.000 0.176 0.000 0.967 16 D CB 1.026 41.904 40.800 0.130 0.000 1.382 16 D HN -0.106 8.580 8.370 0.527 0.000 0.549 17 A N 2.564 125.422 122.820 0.063 0.000 2.311 17 A HA 0.554 4.876 4.320 0.002 0.000 0.334 17 A C -2.614 174.979 177.584 0.014 0.000 1.139 17 A CA -2.825 49.217 52.037 0.008 0.000 0.830 17 A CB 0.453 19.425 19.000 -0.046 0.000 1.234 17 A HN -0.218 7.976 8.150 0.073 0.000 0.483 18 P HA 0.159 4.699 4.420 0.017 -0.110 0.275 18 P C -1.305 176.001 177.300 0.010 0.000 1.270 18 P CA -0.805 62.300 63.100 0.010 0.000 0.791 18 P CB 0.900 32.602 31.700 0.004 0.000 1.089 19 A N -4.367 118.462 122.820 0.015 0.000 2.586 19 A HA 0.078 4.410 4.320 0.020 0.000 0.296 19 A C -2.591 175.006 177.584 0.021 0.000 1.040 19 A CA 0.388 52.437 52.037 0.019 0.000 0.701 19 A CB 2.262 21.274 19.000 0.020 0.000 1.277 19 A HN 0.137 8.297 8.150 0.016 0.000 0.413 20 E N 0.108 120.322 120.200 0.023 0.000 2.389 20 E HA 0.112 4.476 4.350 0.023 0.000 0.199 20 E C -1.141 175.472 176.600 0.022 0.000 0.978 20 E CA -0.438 55.976 56.400 0.023 0.000 0.912 20 E CB 2.659 32.373 29.700 0.023 0.000 0.907 20 E HN 0.603 8.864 8.360 0.027 0.115 0.494 21 E N -5.448 114.765 120.200 0.021 0.000 2.451 21 E HA 0.416 4.923 4.350 0.010 -0.151 0.295 21 E C -2.358 174.249 176.600 0.012 0.000 0.966 21 E CA -1.072 55.337 56.400 0.014 0.000 0.808 21 E CB 3.162 32.870 29.700 0.013 0.000 1.242 21 E HN -0.503 7.872 8.360 0.025 0.000 0.412 22 V N -1.044 118.869 119.914 -0.002 0.000 2.409 22 V HA 0.614 4.858 4.120 0.015 -0.115 0.291 22 V C -2.017 174.070 176.094 -0.012 0.000 1.020 22 V CA -1.452 60.847 62.300 -0.001 0.000 0.848 22 V CB 1.528 33.346 31.823 -0.008 0.000 0.990 22 V HN 0.526 8.708 8.190 -0.012 0.000 0.430 23 I N 6.872 127.440 120.570 -0.004 0.000 2.436 23 I HA 0.908 5.302 4.170 -0.019 -0.235 0.289 23 I C -1.119 174.992 176.117 -0.009 0.000 1.010 23 I CA -1.224 60.069 61.300 -0.013 0.000 1.098 23 I CB 2.057 40.045 38.000 -0.021 0.000 1.266 23 I HN -0.265 7.950 8.210 0.008 0.000 0.434 24 L N 0.326 121.541 121.223 -0.013 0.000 2.775 24 L HA 0.636 4.971 4.340 -0.008 0.000 0.263 24 L C -2.969 173.892 176.870 -0.015 0.000 1.017 24 L CA -2.616 52.218 54.840 -0.010 0.000 0.891 24 L CB 1.790 43.846 42.059 -0.005 0.000 1.482 24 L HN 0.136 8.355 8.230 -0.018 0.000 0.410 25 P HA 0.306 4.972 4.420 -0.015 -0.255 0.271 25 P C -0.535 176.752 177.300 -0.021 0.000 1.226 25 P CA -0.696 62.394 63.100 -0.016 0.000 0.765 25 P CB 0.102 31.794 31.700 -0.014 0.000 0.835 26 S N 2.528 118.216 115.700 -0.020 0.000 2.841 26 S HA 0.200 4.649 4.470 -0.034 0.000 0.318 26 S C 0.674 175.261 174.600 -0.022 0.000 1.127 26 S CA -2.298 55.887 58.200 -0.025 0.000 0.883 26 S CB 3.277 66.465 63.200 -0.020 0.000 1.271 26 S HN -0.728 7.442 8.310 -0.016 0.131 0.567 27 T N 1.628 116.169 114.554 -0.022 0.000 2.597 27 T HA -0.308 4.029 4.350 -0.022 0.000 0.267 27 T C 1.399 176.094 174.700 -0.007 0.000 1.053 27 T CA 3.232 65.322 62.100 -0.016 0.000 1.165 27 T CB -0.132 68.730 68.868 -0.010 0.000 0.863 27 T HN 0.553 8.777 8.240 -0.026 0.000 0.427 28 T N -3.439 111.114 114.554 -0.002 0.000 3.051 28 T HA -0.154 4.197 4.350 0.003 0.000 0.269 28 T C 0.650 175.349 174.700 -0.002 0.000 1.127 28 T CA 0.594 62.695 62.100 0.002 0.000 1.107 28 T CB 0.024 68.896 68.868 0.007 0.000 0.898 28 T HN -0.132 8.107 8.240 -0.000 0.000 0.517 29 G N 1.632 110.428 108.800 -0.006 0.000 2.424 29 G HA2 -0.318 3.680 3.960 -0.009 0.000 0.207 29 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.207 29 G C -1.945 172.949 174.900 -0.009 0.000 1.061 29 G CA -0.164 44.931 45.100 -0.007 0.000 0.657 29 G HN -0.291 7.790 8.290 -0.008 0.205 0.508 30 Q N 1.728 121.524 119.800 -0.007 0.000 2.340 30 Q HA 0.392 4.725 4.340 -0.012 0.000 0.268 30 Q C -2.446 173.550 176.000 -0.006 0.000 1.031 30 Q CA -0.767 55.031 55.803 -0.008 0.000 0.804 30 Q CB 3.368 32.102 28.738 -0.007 0.000 1.286 30 Q HN -0.495 7.707 8.270 -0.003 0.066 0.448 31 L N 4.415 125.630 121.223 -0.012 0.000 2.457 31 L HA 0.418 4.752 4.340 -0.009 0.000 0.266 31 L C -2.427 174.427 176.870 -0.026 0.000 0.979 31 L CA -0.338 54.492 54.840 -0.018 0.000 0.857 31 L CB 2.655 44.700 42.059 -0.024 0.000 1.213 31 L HN -0.122 8.099 8.230 -0.015 0.000 0.418 32 G N 5.399 114.185 108.800 -0.022 0.000 2.744 32 G HA2 0.462 4.621 3.960 -0.029 0.000 0.309 32 G HA3 0.462 4.418 3.960 -0.006 0.000 0.309 32 G C -1.008 173.863 174.900 -0.049 0.000 1.328 32 G CA -0.455 44.630 45.100 -0.024 0.000 1.034 32 G HN 0.007 8.292 8.290 -0.008 0.000 0.518 33 I N 6.600 127.105 120.570 -0.108 0.000 2.460 33 I HA 0.145 4.139 4.170 -0.293 0.000 0.298 33 I C -1.619 174.452 176.117 -0.077 0.000 0.989 33 I CA -0.609 60.558 61.300 -0.221 0.000 1.173 33 I CB 2.496 40.281 38.000 -0.358 0.000 1.338 33 I HN -0.078 8.081 8.210 -0.085 0.000 0.456 34 L N 3.541 124.767 121.223 0.004 0.000 2.230 34 L HA 0.280 4.634 4.340 0.023 0.000 0.255 34 L C 0.266 177.184 176.870 0.080 0.000 1.039 34 L CA -1.102 53.769 54.840 0.051 0.000 0.846 34 L CB 3.325 45.426 42.059 0.070 0.000 1.419 34 L HN 0.281 8.542 8.230 0.052 0.000 0.435 35 S N 0.039 115.776 115.700 0.062 0.000 2.368 35 S HA -0.267 4.289 4.470 0.058 -0.051 0.224 35 S C 1.091 175.737 174.600 0.077 0.000 1.029 35 S CA 2.901 61.137 58.200 0.061 0.000 0.988 35 S CB 0.554 63.779 63.200 0.041 0.000 0.838 35 S HN 0.491 8.831 8.310 0.049 0.000 0.462 36 N N -0.002 118.741 118.700 0.071 0.000 2.443 36 N HA -0.247 4.518 4.740 0.040 0.000 0.184 36 N C -0.447 175.104 175.510 0.068 0.000 1.037 36 N CA 1.208 54.291 53.050 0.055 0.000 0.896 36 N CB -0.033 38.476 38.487 0.037 0.000 0.959 36 N HN -0.094 8.325 8.380 0.064 0.000 0.442 37 H N 0.607 119.684 119.070 0.011 0.000 3.044 37 H HA -0.188 4.375 4.556 0.011 0.000 0.356 37 H C -0.865 174.471 175.328 0.012 0.000 1.134 37 H CA 1.142 57.197 56.048 0.012 0.000 1.387 37 H CB 1.165 30.936 29.762 0.015 0.000 1.325 37 H HN -0.888 7.333 8.280 0.201 0.180 0.609 38 A N 1.848 124.505 122.820 -0.272 0.000 2.269 38 A HA 0.263 4.568 4.320 -0.024 0.000 0.319 38 A C -2.046 175.587 177.584 0.082 0.000 1.110 38 A CA -2.398 49.586 52.037 -0.088 0.000 0.847 38 A CB 0.506 19.411 19.000 -0.158 0.000 1.161 38 A HN 0.237 7.810 8.150 -0.963 0.000 0.497 39 P HA 0.049 4.757 4.420 0.101 -0.227 0.268 39 P C -1.482 175.865 177.300 0.078 0.000 1.282 39 P CA 0.080 63.226 63.100 0.077 0.000 0.880 39 P CB -0.616 31.109 31.700 0.042 0.000 0.971 40 L N 5.360 126.657 121.223 0.123 0.000 2.424 40 L HA 0.426 4.810 4.340 0.074 0.000 0.258 40 L C -2.564 174.365 176.870 0.098 0.000 0.995 40 L CA -0.606 54.300 54.840 0.110 0.000 0.821 40 L CB 4.416 46.567 42.059 0.154 0.000 1.383 40 L HN 0.431 8.755 8.230 0.157 0.000 0.410 41 L N -0.950 120.320 121.223 0.079 0.000 2.334 41 L HA 0.534 4.923 4.340 0.082 0.000 0.275 41 L C -1.110 175.824 176.870 0.105 0.000 1.036 41 L CA -1.021 53.868 54.840 0.082 0.000 0.807 41 L CB 1.999 44.091 42.059 0.055 0.000 1.231 41 L HN 0.081 8.352 8.230 0.070 0.000 0.438 42 T N -1.470 113.165 114.554 0.135 0.000 2.787 42 T HA 0.311 4.740 4.350 0.132 0.000 0.297 42 T C -2.037 172.782 174.700 0.199 0.000 1.221 42 T CA -1.622 60.559 62.100 0.134 0.000 1.006 42 T CB 2.554 71.463 68.868 0.069 0.000 1.328 42 T HN 0.812 9.139 8.240 0.146 0.000 0.509 43 A N -0.027 122.841 122.820 0.079 0.000 2.401 43 A HA 0.399 4.595 4.320 -0.207 0.000 0.310 43 A C -2.841 174.640 177.584 -0.172 0.000 1.075 43 A CA -0.960 50.990 52.037 -0.144 0.000 0.746 43 A CB 2.730 21.582 19.000 -0.247 0.000 1.277 43 A HN 0.296 8.478 8.150 0.054 0.000 0.425 44 L N 0.134 121.200 121.223 -0.262 0.000 2.393 44 L HA 0.426 4.694 4.340 -0.121 0.000 0.260 44 L C -1.809 174.950 176.870 -0.185 0.000 1.002 44 L CA 0.133 54.876 54.840 -0.162 0.000 0.818 44 L CB 4.688 46.690 42.059 -0.095 0.000 1.369 44 L HN -0.132 7.843 8.230 -0.425 0.000 0.412 45 E N 1.971 122.100 120.200 -0.118 0.000 2.284 45 E HA 0.291 4.564 4.350 -0.128 0.000 0.255 45 E C -0.660 175.899 176.600 -0.068 0.000 1.052 45 E CA -0.940 55.400 56.400 -0.100 0.000 0.904 45 E CB 2.378 32.035 29.700 -0.072 0.000 1.217 45 E HN 0.498 8.804 8.360 -0.090 0.000 0.438 46 T N 1.783 116.303 114.554 -0.055 0.000 2.946 46 T HA -0.318 4.055 4.350 -0.042 -0.048 0.312 46 T C -0.261 174.423 174.700 -0.026 0.000 1.066 46 T CA 1.902 63.978 62.100 -0.041 0.000 1.138 46 T CB 0.354 69.198 68.868 -0.040 0.000 1.014 46 T HN 0.161 8.367 8.240 -0.058 0.000 0.544 47 G N 3.379 112.169 108.800 -0.018 0.000 2.345 47 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.310 47 G HA3 -0.030 3.925 3.960 -0.008 0.000 0.310 47 G C -2.652 172.249 174.900 0.001 0.000 1.476 47 G CA -0.559 44.537 45.100 -0.007 0.000 0.978 47 G HN -0.403 7.875 8.290 -0.019 0.000 0.656 48 V N -3.011 116.910 119.914 0.011 0.000 2.904 48 V HA 0.474 4.746 4.120 0.022 -0.139 0.305 48 V C -0.775 175.334 176.094 0.026 0.000 1.067 48 V CA -0.991 61.323 62.300 0.024 0.000 1.044 48 V CB 1.930 33.776 31.823 0.037 0.000 1.050 48 V HN 0.141 8.338 8.190 0.012 0.000 0.475 49 M N -1.057 118.565 119.600 0.037 0.000 2.572 49 M HA 0.515 5.011 4.480 0.028 0.000 0.299 49 M C -1.494 174.847 176.300 0.068 0.000 1.205 49 M CA -1.002 54.321 55.300 0.038 0.000 0.876 49 M CB 3.821 36.436 32.600 0.025 0.000 1.728 49 M HN 0.029 8.344 8.290 0.041 0.000 0.458 50 R N 0.315 120.856 120.500 0.069 0.000 2.514 50 R HA 0.852 5.478 4.340 0.177 -0.180 0.301 50 R C -1.296 175.062 176.300 0.096 0.000 0.962 50 R CA -0.865 55.306 56.100 0.119 0.000 0.882 50 R CB 2.949 33.304 30.300 0.092 0.000 1.143 50 R HN -0.135 8.160 8.270 0.042 0.000 0.452 51 V N 2.651 122.643 119.914 0.130 0.000 2.540 51 V HA 0.298 4.457 4.120 0.064 0.000 0.302 51 V C -1.369 174.800 176.094 0.124 0.000 1.035 51 V CA -0.604 61.752 62.300 0.092 0.000 0.873 51 V CB 2.547 34.407 31.823 0.061 0.000 0.992 51 V HN 0.180 8.479 8.190 0.181 0.000 0.428 52 R N 5.328 125.880 120.500 0.088 0.000 2.337 52 R HA 0.590 5.169 4.340 0.144 -0.152 0.319 52 R C 0.518 176.854 176.300 0.060 0.000 0.954 52 R CA -1.640 54.517 56.100 0.094 0.000 0.840 52 R CB 1.949 32.289 30.300 0.067 0.000 1.164 52 R HN 0.473 8.779 8.270 0.060 0.000 0.472 53 Q N 4.429 124.263 119.800 0.057 0.000 2.212 53 Q HA -0.080 4.342 4.340 0.027 -0.066 0.199 53 Q C -0.200 175.819 176.000 0.031 0.000 0.950 53 Q CA 1.874 57.697 55.803 0.032 0.000 0.863 53 Q CB 0.474 29.222 28.738 0.017 0.000 0.944 53 Q HN 0.606 8.921 8.270 0.074 0.000 0.465 54 D N -1.999 118.426 120.400 0.042 0.000 1.982 54 D HA 0.022 4.680 4.640 0.030 0.000 0.090 54 D C -0.904 175.423 176.300 0.046 0.000 1.490 54 D CA 1.014 55.035 54.000 0.035 0.000 0.907 54 D CB 0.643 41.457 40.800 0.024 0.000 3.021 54 D HN -0.521 7.884 8.370 0.058 0.000 0.202 55 R N -0.940 119.592 120.500 0.053 0.000 2.287 55 R HA 0.125 4.502 4.340 0.061 0.000 0.197 55 R C 0.088 176.461 176.300 0.121 0.000 0.900 55 R CA 0.315 56.455 56.100 0.067 0.000 1.052 55 R CB 1.029 31.357 30.300 0.047 0.000 1.117 55 R HN -0.080 8.217 8.270 0.045 0.000 0.568 56 E N -2.115 118.154 120.200 0.115 0.000 2.302 56 E HA 0.208 4.699 4.350 0.234 0.000 0.255 56 E C -1.471 175.286 176.600 0.262 0.000 1.099 56 E CA -0.889 55.603 56.400 0.153 0.000 0.929 56 E CB 1.293 31.000 29.700 0.012 0.000 1.203 56 E HN -0.437 7.968 8.360 0.075 0.000 0.459 57 W N -3.039 118.250 121.300 -0.019 0.000 3.213 57 W HA 0.882 5.723 4.660 -0.019 -0.192 0.318 57 W C -1.942 174.564 176.519 -0.022 0.000 1.248 57 W CA -1.288 56.046 57.345 -0.019 0.000 1.187 57 W CB 2.936 32.388 29.460 -0.015 0.000 1.403 57 W HN -0.164 7.914 8.180 -0.169 0.000 0.556 58 V N 1.264 121.219 119.914 0.067 0.000 2.876 58 V HA 0.293 4.219 4.120 -0.324 0.000 0.312 58 V C -1.622 174.513 176.094 0.067 0.000 1.085 58 V CA -1.075 61.170 62.300 -0.092 0.000 0.945 58 V CB 3.965 35.737 31.823 -0.085 0.000 1.017 58 V HN 0.122 8.440 8.190 0.213 0.000 0.428 59 A N 4.539 127.360 122.820 0.001 0.000 2.318 59 A HA 0.794 5.378 4.320 0.139 -0.180 0.317 59 A C -1.099 176.503 177.584 0.031 0.000 1.159 59 A CA -1.370 50.716 52.037 0.083 0.000 0.799 59 A CB 2.023 21.100 19.000 0.129 0.000 1.194 59 A HN 0.219 8.301 8.150 -0.114 0.000 0.479 60 I N 2.924 123.521 120.570 0.044 0.000 2.478 60 I HA 0.162 4.424 4.170 0.022 -0.079 0.287 60 I C -1.689 174.447 176.117 0.032 0.000 1.042 60 I CA -0.655 60.664 61.300 0.031 0.000 1.067 60 I CB 3.724 41.743 38.000 0.032 0.000 1.233 60 I HN -0.101 8.145 8.210 0.061 0.000 0.431 61 A N 8.450 131.285 122.820 0.026 0.000 2.350 61 A HA 0.337 4.669 4.320 0.020 0.000 0.293 61 A C -2.090 175.503 177.584 0.015 0.000 1.231 61 A CA -0.401 51.647 52.037 0.019 0.000 0.883 61 A CB 0.238 19.247 19.000 0.015 0.000 1.133 61 A HN 0.400 8.564 8.150 0.023 0.000 0.533 62 L N 4.727 125.956 121.223 0.009 0.000 2.349 62 L HA 0.422 4.901 4.340 0.007 -0.135 0.278 62 L C -0.574 176.289 176.870 -0.011 0.000 0.996 62 L CA -0.840 54.002 54.840 0.004 0.000 0.825 62 L CB 2.877 44.942 42.059 0.010 0.000 1.243 62 L HN -0.217 8.019 8.230 0.009 0.000 0.412 63 M N 3.880 123.470 119.600 -0.018 0.000 1.715 63 M HA -0.020 4.438 4.480 -0.036 0.000 0.170 63 M C 0.237 176.512 176.300 -0.042 0.000 1.261 63 M CA 0.787 56.067 55.300 -0.034 0.000 0.770 63 M CB 1.313 33.888 32.600 -0.042 0.000 1.112 63 M HN -0.413 7.869 8.290 -0.013 0.000 0.385 64 G N -2.384 106.383 108.800 -0.055 0.000 2.321 64 G HA2 -0.198 3.657 3.960 -0.096 0.000 0.237 64 G HA3 -0.198 3.715 3.960 -0.077 0.000 0.237 64 G C -1.618 173.239 174.900 -0.072 0.000 1.282 64 G CA 0.451 45.505 45.100 -0.077 0.000 0.886 64 G HN -0.310 7.947 8.290 -0.056 0.000 0.528 65 G N 1.300 110.025 108.800 -0.124 0.000 2.488 65 G HA2 0.492 4.448 3.960 -0.008 0.000 0.301 65 G HA3 0.492 4.445 3.960 -0.012 0.000 0.301 65 G C -3.189 171.596 174.900 -0.192 0.000 1.339 65 G CA 0.197 45.253 45.100 -0.074 0.000 0.803 65 G HN -0.378 7.803 8.290 -0.181 0.000 0.482 66 F N -1.090 118.861 119.950 0.002 0.000 2.480 66 F HA 0.265 4.793 4.527 0.003 0.000 0.329 66 F C -2.244 173.557 175.800 0.002 0.000 1.091 66 F CA -0.901 57.101 58.000 0.003 0.000 0.972 66 F CB 4.324 43.326 39.000 0.003 0.000 1.150 66 F HN -0.532 7.802 8.300 0.229 0.103 0.467 67 A N 1.003 123.940 122.820 0.195 0.000 2.371 67 A HA 0.864 5.474 4.320 0.099 -0.230 0.311 67 A C -1.953 175.697 177.584 0.110 0.000 1.068 67 A CA -2.017 50.086 52.037 0.109 0.000 0.744 67 A CB 3.562 22.588 19.000 0.044 0.000 1.239 67 A HN 0.433 8.711 8.150 0.212 0.000 0.435 68 E N 1.885 122.129 120.200 0.074 0.000 2.294 68 E HA 0.462 4.958 4.350 0.066 -0.107 0.272 68 E C -1.919 174.706 176.600 0.042 0.000 0.896 68 E CA -0.164 56.273 56.400 0.061 0.000 0.802 68 E CB 3.954 33.689 29.700 0.058 0.000 1.267 68 E HN -0.047 8.351 8.360 0.063 0.000 0.406 69 V N 4.951 124.887 119.914 0.037 0.000 2.547 69 V HA 0.543 4.903 4.120 0.031 -0.222 0.299 69 V C -2.259 173.884 176.094 0.082 0.000 1.040 69 V CA -2.142 60.181 62.300 0.037 0.000 0.913 69 V CB 3.681 35.489 31.823 -0.024 0.000 0.992 69 V HN 0.072 8.287 8.190 0.042 0.000 0.449 70 E N 5.447 125.690 120.200 0.072 0.000 2.647 70 E HA 0.185 4.592 4.350 0.095 0.000 0.320 70 E C -1.413 175.220 176.600 0.055 0.000 0.951 70 E CA -0.536 55.907 56.400 0.072 0.000 0.809 70 E CB 1.715 31.447 29.700 0.053 0.000 1.295 70 E HN -0.081 8.215 8.360 0.057 0.097 0.407 71 N N 6.455 125.188 118.700 0.056 0.000 2.714 71 N HA -0.476 4.289 4.740 0.041 0.000 0.253 71 N C -1.357 174.177 175.510 0.041 0.000 1.024 71 N CA 1.523 54.598 53.050 0.042 0.000 0.726 71 N CB -1.194 37.311 38.487 0.031 0.000 0.908 71 N HN 0.713 9.132 8.380 0.065 0.000 0.542 72 N N -6.545 112.184 118.700 0.049 0.000 2.754 72 N HA -0.360 4.406 4.740 0.043 0.000 0.248 72 N C -1.758 173.774 175.510 0.036 0.000 1.093 72 N CA 1.671 54.746 53.050 0.041 0.000 0.699 72 N CB -0.605 37.903 38.487 0.034 0.000 1.016 72 N HN 0.114 8.532 8.380 0.062 0.000 0.552 73 E N -1.467 118.756 120.200 0.038 0.000 2.402 73 E HA 0.302 4.817 4.350 0.034 -0.144 0.244 73 E C -1.044 175.576 176.600 0.033 0.000 0.945 73 E CA -1.017 55.404 56.400 0.034 0.000 0.774 73 E CB 1.369 31.088 29.700 0.033 0.000 1.296 73 E HN -0.414 7.862 8.360 0.044 0.110 0.414 74 V N 9.066 128.998 119.914 0.030 0.000 2.348 74 V HA 0.374 4.729 4.120 0.024 -0.220 0.270 74 V C -0.693 175.422 176.094 0.035 0.000 1.037 74 V CA -0.936 61.379 62.300 0.026 0.000 0.872 74 V CB 0.852 32.684 31.823 0.015 0.000 1.002 74 V HN 0.397 8.606 8.190 0.031 0.000 0.464 75 T N 9.347 123.925 114.554 0.039 0.000 2.753 75 T HA 0.413 4.922 4.350 0.042 -0.134 0.297 75 T C -0.699 174.035 174.700 0.056 0.000 0.981 75 T CA -1.172 60.955 62.100 0.044 0.000 0.956 75 T CB 0.190 69.081 68.868 0.038 0.000 0.936 75 T HN 0.905 9.057 8.240 0.039 0.111 0.463 76 I N 8.525 129.128 120.570 0.055 0.000 2.313 76 I HA 0.287 4.713 4.170 0.073 -0.212 0.286 76 I C -1.167 174.989 176.117 0.064 0.000 1.091 76 I CA -0.732 60.605 61.300 0.060 0.000 1.216 76 I CB -0.053 37.974 38.000 0.046 0.000 1.434 76 I HN 0.380 8.620 8.210 0.050 0.000 0.487 77 L N 9.025 130.303 121.223 0.091 0.000 2.399 77 L HA 0.304 4.896 4.340 0.059 -0.217 0.257 77 L C -0.355 176.570 176.870 0.091 0.000 1.236 77 L CA -1.178 53.715 54.840 0.088 0.000 1.144 77 L CB -2.227 39.893 42.059 0.101 0.000 1.379 77 L HN 0.409 8.712 8.230 0.121 0.000 0.414 78 V N -1.209 118.737 119.914 0.054 0.000 2.716 78 V HA 0.275 4.528 4.120 0.035 -0.112 0.304 78 V C -0.281 175.828 176.094 0.025 0.000 1.053 78 V CA -1.756 60.563 62.300 0.033 0.000 0.984 78 V CB 2.334 34.167 31.823 0.016 0.000 1.021 78 V HN -0.495 7.685 8.190 0.046 0.038 0.467 79 N N 2.338 121.046 118.700 0.014 0.000 2.354 79 N HA -0.092 4.655 4.740 0.013 0.000 0.179 79 N C 0.050 175.558 175.510 -0.004 0.000 1.021 79 N CA 2.132 55.186 53.050 0.006 0.000 0.887 79 N CB 0.783 39.269 38.487 -0.000 0.000 0.974 79 N HN -0.151 8.233 8.380 0.007 0.000 0.437 80 G N -2.385 106.411 108.800 -0.007 0.000 2.662 80 G HA2 0.209 4.165 3.960 -0.006 0.000 0.302 80 G HA3 0.209 4.158 3.960 -0.018 0.000 0.302 80 G C -2.953 171.948 174.900 0.001 0.000 1.389 80 G CA -0.618 44.477 45.100 -0.008 0.000 0.998 80 G HN -0.417 7.843 8.290 -0.007 0.027 0.502 81 A N 1.650 124.475 122.820 0.009 0.000 2.380 81 A HA 0.668 5.001 4.320 0.021 0.000 0.315 81 A C -1.260 176.339 177.584 0.025 0.000 1.101 81 A CA -1.050 51.001 52.037 0.022 0.000 0.771 81 A CB 2.769 21.791 19.000 0.036 0.000 1.287 81 A HN 0.213 8.367 8.150 0.006 0.000 0.436 82 E N -0.044 120.174 120.200 0.030 0.000 2.304 82 E HA 0.184 4.553 4.350 0.030 0.000 0.277 82 E C -1.531 175.088 176.600 0.032 0.000 0.898 82 E CA 0.005 56.422 56.400 0.028 0.000 0.764 82 E CB 3.203 32.912 29.700 0.016 0.000 1.216 82 E HN -0.015 8.364 8.360 0.033 0.000 0.419 83 R N 5.123 125.643 120.500 0.034 0.000 2.449 83 R HA 0.055 4.407 4.340 0.021 0.000 0.262 83 R C 0.246 176.547 176.300 0.001 0.000 1.006 83 R CA -0.298 55.815 56.100 0.022 0.000 1.104 83 R CB 0.026 30.345 30.300 0.031 0.000 1.206 83 R HN 0.690 8.982 8.270 0.037 0.000 0.538 84 G N -1.335 107.469 108.800 0.005 0.000 2.225 84 G HA2 -0.249 3.715 3.960 0.006 0.000 0.254 84 G HA3 -0.249 3.704 3.960 -0.013 0.000 0.254 84 G C -0.877 174.022 174.900 -0.001 0.000 0.988 84 G CA 0.342 45.442 45.100 -0.001 0.000 0.625 84 G HN 0.198 8.391 8.290 0.013 0.105 0.527 85 D N 0.113 120.514 120.400 0.002 0.000 2.690 85 D HA 0.130 4.769 4.640 -0.000 0.000 0.236 85 D C -0.094 176.211 176.300 0.008 0.000 1.218 85 D CA 0.846 54.849 54.000 0.004 0.000 0.829 85 D CB -0.175 40.628 40.800 0.005 0.000 1.009 85 D HN 0.264 8.541 8.370 0.006 0.097 0.482 86 T N -1.364 113.195 114.554 0.009 0.000 3.132 86 T HA 0.163 4.519 4.350 0.010 0.000 0.274 86 T C -0.714 173.992 174.700 0.010 0.000 1.011 86 T CA -1.465 60.641 62.100 0.009 0.000 0.899 86 T CB 0.026 68.899 68.868 0.009 0.000 1.089 86 T HN -0.042 8.099 8.240 0.008 0.103 0.543 87 I N -0.959 119.617 120.570 0.010 0.000 2.587 87 I HA -0.012 4.347 4.170 0.013 -0.181 0.284 87 I C -0.798 175.327 176.117 0.013 0.000 1.134 87 I CA 0.679 61.986 61.300 0.011 0.000 1.410 87 I CB 0.259 38.264 38.000 0.010 0.000 1.392 87 I HN -0.834 7.317 8.210 0.008 0.063 0.545 88 D N 7.616 128.026 120.400 0.017 0.000 2.478 88 D HA 0.298 4.948 4.640 0.017 0.000 0.240 88 D C 0.064 176.379 176.300 0.025 0.000 1.364 88 D CA -0.292 53.720 54.000 0.019 0.000 0.987 88 D CB 2.751 43.563 40.800 0.020 0.000 1.328 88 D HN -0.049 8.332 8.370 0.018 0.000 0.584 89 L N 1.927 123.163 121.223 0.022 0.000 1.990 89 L HA -0.243 4.288 4.340 0.023 -0.177 0.213 89 L C 1.369 178.259 176.870 0.034 0.000 1.072 89 L CA 3.075 57.929 54.840 0.024 0.000 0.755 89 L CB -0.294 41.776 42.059 0.018 0.000 0.889 89 L HN 0.244 8.485 8.230 0.018 0.000 0.432 90 E N -1.251 118.969 120.200 0.033 0.000 2.209 90 E HA -0.399 3.977 4.350 0.043 0.000 0.196 90 E C 1.877 178.509 176.600 0.054 0.000 0.993 90 E CA 2.490 58.914 56.400 0.041 0.000 0.819 90 E CB -0.456 29.264 29.700 0.033 0.000 0.745 90 E HN 0.180 8.556 8.360 0.027 0.000 0.477 91 K N -0.724 119.706 120.400 0.050 0.000 2.103 91 K HA -0.220 4.139 4.320 0.065 0.000 0.204 91 K C 1.873 178.524 176.600 0.085 0.000 1.052 91 K CA 2.349 58.672 56.287 0.060 0.000 0.945 91 K CB -0.390 32.135 32.500 0.042 0.000 0.722 91 K HN -0.409 7.700 8.250 0.040 0.165 0.443 92 A N -0.221 122.645 122.820 0.076 0.000 1.873 92 A HA -0.357 4.026 4.320 0.105 0.000 0.215 92 A C 1.775 179.440 177.584 0.136 0.000 1.186 92 A CA 3.563 55.656 52.037 0.093 0.000 0.616 92 A CB -0.624 18.408 19.000 0.054 0.000 0.823 92 A HN -0.347 7.742 8.150 0.057 0.095 0.442 93 K N -2.053 118.415 120.400 0.114 0.000 2.147 93 K HA -0.308 4.125 4.320 0.188 0.000 0.205 93 K C 2.335 179.032 176.600 0.161 0.000 1.049 93 K CA 3.128 59.502 56.287 0.146 0.000 0.936 93 K CB -0.118 32.440 32.500 0.097 0.000 0.722 93 K HN -0.445 7.855 8.250 0.083 0.000 0.446 94 A N -0.642 122.256 122.820 0.130 0.000 1.930 94 A HA -0.129 4.246 4.320 0.090 0.000 0.215 94 A C 2.212 179.901 177.584 0.175 0.000 1.176 94 A CA 2.860 54.970 52.037 0.121 0.000 0.632 94 A CB -0.878 18.183 19.000 0.103 0.000 0.819 94 A HN -0.252 7.863 8.150 0.114 0.104 0.445 95 E N -0.260 120.086 120.200 0.243 0.000 2.028 95 E HA -0.300 4.432 4.350 0.636 0.000 0.191 95 E C 2.226 179.027 176.600 0.336 0.000 0.988 95 E CA 3.155 59.809 56.400 0.423 0.000 0.799 95 E CB 0.009 29.911 29.700 0.337 0.000 0.755 95 E HN -0.202 8.093 8.360 0.201 0.186 0.447 96 F N 0.477 120.494 119.950 0.111 0.000 2.095 96 F HA -0.446 4.107 4.527 0.043 0.000 0.298 96 F C 1.034 176.807 175.800 -0.045 0.000 1.104 96 F CA 3.340 61.359 58.000 0.033 0.000 1.232 96 F CB -0.220 38.797 39.000 0.028 0.000 0.987 96 F HN -0.069 8.455 8.300 0.374 0.000 0.475 97 A N -1.565 121.151 122.820 -0.174 0.000 1.873 97 A HA -0.404 3.609 4.320 -0.511 0.000 0.215 97 A C 1.688 179.080 177.584 -0.321 0.000 1.186 97 A CA 3.091 54.950 52.037 -0.298 0.000 0.616 97 A CB -1.084 17.866 19.000 -0.083 0.000 0.823 97 A HN -0.331 7.881 8.150 0.103 0.000 0.442 98 A N -2.096 120.575 122.820 -0.248 0.000 1.940 98 A HA -0.322 3.852 4.320 -0.244 0.000 0.219 98 A C 2.034 179.155 177.584 -0.771 0.000 1.176 98 A CA 2.824 54.644 52.037 -0.363 0.000 0.631 98 A CB -0.684 18.242 19.000 -0.123 0.000 0.814 98 A HN 0.145 8.119 8.150 -0.107 0.112 0.446 99 A N -1.543 120.683 122.820 -0.990 0.000 1.872 99 A HA -0.407 3.146 4.320 -1.278 0.000 0.214 99 A C 1.945 179.221 177.584 -0.513 0.000 1.187 99 A CA 2.844 54.311 52.037 -0.950 0.000 0.614 99 A CB -0.741 17.913 19.000 -0.575 0.000 0.826 99 A HN 0.080 7.786 8.150 -0.717 0.014 0.442 100 Q N -0.948 118.545 119.800 -0.512 0.000 2.077 100 Q HA -0.381 3.757 4.340 -0.336 0.000 0.206 100 Q C 2.603 178.425 176.000 -0.297 0.000 0.989 100 Q CA 3.026 58.574 55.803 -0.426 0.000 0.853 100 Q CB -0.260 28.112 28.738 -0.609 0.000 0.907 100 Q HN 0.024 7.923 8.270 -0.617 0.000 0.418 101 A N -2.106 120.536 122.820 -0.296 0.000 1.929 101 A HA -0.174 4.046 4.320 -0.167 0.000 0.216 101 A C 1.873 179.346 177.584 -0.185 0.000 1.176 101 A CA 2.485 54.399 52.037 -0.204 0.000 0.628 101 A CB -0.731 18.163 19.000 -0.176 0.000 0.816 101 A HN 0.005 7.940 8.150 -0.353 0.003 0.444 102 A N 0.073 122.744 122.820 -0.249 0.000 1.877 102 A HA -0.277 3.959 4.320 -0.140 0.000 0.216 102 A C 2.128 179.630 177.584 -0.137 0.000 1.186 102 A CA 3.072 54.991 52.037 -0.198 0.000 0.620 102 A CB -0.776 18.049 19.000 -0.292 0.000 0.822 102 A HN -0.263 7.500 8.150 -0.344 0.180 0.443 103 L N -1.706 119.425 121.223 -0.154 0.000 1.976 103 L HA -0.340 3.960 4.340 -0.067 0.000 0.209 103 L C 2.428 179.252 176.870 -0.077 0.000 1.071 103 L CA 2.913 57.696 54.840 -0.095 0.000 0.746 103 L CB -1.422 40.581 42.059 -0.093 0.000 0.890 103 L HN 0.335 8.436 8.230 -0.215 0.000 0.432 104 A N -2.305 120.460 122.820 -0.092 0.000 1.948 104 A HA -0.370 3.916 4.320 -0.057 0.000 0.220 104 A C 2.717 180.265 177.584 -0.059 0.000 1.177 104 A CA 2.856 54.850 52.037 -0.071 0.000 0.636 104 A CB -0.620 18.331 19.000 -0.082 0.000 0.815 104 A HN -0.476 7.601 8.150 -0.121 0.000 0.449 105 Q N -2.215 117.545 119.800 -0.067 0.000 2.083 105 Q HA -0.321 3.993 4.340 -0.045 0.000 0.198 105 Q C 2.215 178.192 176.000 -0.038 0.000 0.969 105 Q CA 2.198 57.970 55.803 -0.051 0.000 0.838 105 Q CB -0.092 28.612 28.738 -0.057 0.000 0.900 105 Q HN -0.057 8.045 8.270 -0.087 0.115 0.436 106 A N -0.926 121.870 122.820 -0.039 0.000 1.917 106 A HA -0.317 3.988 4.320 -0.018 0.004 0.219 106 A C 2.799 180.371 177.584 -0.019 0.000 1.182 106 A CA 3.045 55.068 52.037 -0.024 0.000 0.633 106 A CB -0.802 18.185 19.000 -0.021 0.000 0.819 106 A HN 0.189 8.128 8.150 -0.051 0.180 0.448 107 E N -3.728 116.458 120.200 -0.023 0.000 2.299 107 E HA -0.185 4.157 4.350 -0.013 0.000 0.193 107 E C 1.171 177.760 176.600 -0.017 0.000 0.998 107 E CA 1.581 57.970 56.400 -0.018 0.000 0.851 107 E CB 0.138 29.827 29.700 -0.019 0.000 0.795 107 E HN -0.630 7.706 8.360 -0.030 0.006 0.492 108 Q N -2.511 117.276 119.800 -0.022 0.000 2.444 108 Q HA -0.054 4.276 4.340 -0.017 0.000 0.206 108 Q C 0.120 176.111 176.000 -0.016 0.000 0.948 108 Q CA 0.187 55.979 55.803 -0.020 0.000 0.946 108 Q CB 0.481 29.204 28.738 -0.025 0.000 1.027 108 Q HN -0.849 7.242 8.270 -0.027 0.163 0.513 109 G N -2.195 106.596 108.800 -0.014 0.000 2.462 109 G HA2 -0.241 3.713 3.960 -0.008 0.000 0.124 109 G HA3 -0.241 3.712 3.960 -0.010 0.000 0.124 109 G C -1.663 173.231 174.900 -0.011 0.000 1.062 109 G CA -0.187 44.907 45.100 -0.011 0.000 0.764 109 G HN -0.390 7.700 8.290 -0.015 0.190 0.485 110 E N -1.148 119.045 120.200 -0.011 0.000 2.437 110 E HA 0.311 4.657 4.350 -0.007 0.000 0.253 110 E C -0.971 175.626 176.600 -0.005 0.000 0.905 110 E CA -2.001 54.393 56.400 -0.010 0.000 0.871 110 E CB 2.815 32.505 29.700 -0.017 0.000 1.649 110 E HN -0.347 7.896 8.360 -0.012 0.110 0.422 111 S N 1.779 117.479 115.700 -0.001 0.000 2.670 111 S HA -0.074 4.400 4.470 0.007 0.000 0.328 111 S C -0.443 174.161 174.600 0.007 0.000 1.179 111 S CA 1.343 59.547 58.200 0.007 0.000 1.194 111 S CB -0.817 62.392 63.200 0.015 0.000 1.359 111 S HN 0.361 8.670 8.310 -0.002 0.000 0.555 112 K N 4.971 125.373 120.400 0.005 0.000 2.811 112 K HA 0.217 4.539 4.320 0.003 0.000 0.217 112 K C 0.776 177.382 176.600 0.011 0.000 1.115 112 K CA -0.178 56.112 56.287 0.004 0.000 1.179 112 K CB -0.376 32.124 32.500 -0.001 0.000 0.994 112 K HN -0.009 8.243 8.250 0.004 0.000 0.464 113 Q N 0.568 120.378 119.800 0.016 0.000 1.967 113 Q HA -0.253 4.097 4.340 0.016 0.000 0.210 113 Q C -0.173 175.839 176.000 0.020 0.000 1.005 113 Q CA 2.374 58.188 55.803 0.019 0.000 0.862 113 Q CB 0.097 28.849 28.738 0.024 0.000 0.939 113 Q HN -0.096 8.095 8.270 0.018 0.090 0.417 114 A N -3.502 119.333 122.820 0.025 0.000 2.375 114 A HA 0.191 4.523 4.320 0.021 0.000 0.291 114 A C -0.608 176.994 177.584 0.029 0.000 1.160 114 A CA -0.620 51.433 52.037 0.026 0.000 0.747 114 A CB 0.996 20.013 19.000 0.029 0.000 1.170 114 A HN -0.056 8.112 8.150 0.031 0.000 0.458 115 K N 5.568 125.980 120.400 0.021 0.000 2.031 115 K HA -0.254 4.075 4.320 0.015 0.000 0.205 115 K C 0.708 177.324 176.600 0.026 0.000 1.049 115 K CA 2.797 59.094 56.287 0.017 0.000 0.939 115 K CB 0.262 32.767 32.500 0.009 0.000 0.717 115 K HN 0.484 8.744 8.250 0.017 0.000 0.438 116 I N -1.485 119.100 120.570 0.025 0.000 2.315 116 I HA -0.294 3.894 4.170 0.030 0.000 0.248 116 I C 2.256 178.396 176.117 0.038 0.000 1.117 116 I CA 3.350 64.667 61.300 0.028 0.000 1.404 116 I CB -0.452 37.561 38.000 0.021 0.000 1.071 116 I HN -0.164 8.058 8.210 0.021 0.000 0.419 117 Q N 0.023 119.845 119.800 0.037 0.000 2.119 117 Q HA -0.255 4.104 4.340 0.030 0.000 0.201 117 Q C 2.276 178.319 176.000 0.072 0.000 0.972 117 Q CA 3.384 59.211 55.803 0.040 0.000 0.847 117 Q CB -0.230 28.526 28.738 0.030 0.000 0.903 117 Q HN 0.239 8.528 8.270 0.031 0.000 0.433 118 A N -0.877 121.997 122.820 0.090 0.000 1.898 118 A HA -0.196 4.249 4.320 0.208 0.000 0.216 118 A C 2.131 179.841 177.584 0.209 0.000 1.181 118 A CA 3.409 55.544 52.037 0.163 0.000 0.620 118 A CB -0.634 18.434 19.000 0.113 0.000 0.819 118 A HN -0.080 8.006 8.150 0.066 0.104 0.442 119 T N 0.287 114.910 114.554 0.115 0.000 2.857 119 T HA -0.281 4.133 4.350 0.107 0.000 0.266 119 T C 1.883 176.661 174.700 0.131 0.000 1.048 119 T CA 4.137 66.300 62.100 0.106 0.000 1.139 119 T CB -0.455 68.447 68.868 0.056 0.000 0.874 119 T HN -0.179 8.108 8.240 0.079 0.000 0.455 120 Q N 1.892 121.750 119.800 0.097 0.000 2.123 120 Q HA -0.204 4.181 4.340 0.074 0.000 0.199 120 Q C 1.906 177.951 176.000 0.075 0.000 0.966 120 Q CA 3.049 58.897 55.803 0.074 0.000 0.845 120 Q CB -0.269 28.494 28.738 0.042 0.000 0.907 120 Q HN 0.067 8.281 8.270 0.083 0.106 0.439 121 A N 0.286 123.155 122.820 0.082 0.000 1.845 121 A HA -0.261 4.051 4.320 -0.012 0.000 0.215 121 A C 1.831 179.419 177.584 0.007 0.000 1.195 121 A CA 3.072 55.121 52.037 0.019 0.000 0.616 121 A CB -0.786 18.207 19.000 -0.012 0.000 0.832 121 A HN 0.034 8.141 8.150 0.103 0.105 0.443 122 F N -1.340 118.623 119.950 0.023 0.000 2.102 122 F HA -0.149 4.588 4.527 0.031 -0.192 0.298 122 F C 2.502 178.335 175.800 0.056 0.000 1.105 122 F CA 4.014 62.035 58.000 0.036 0.000 1.239 122 F CB -0.084 38.934 39.000 0.031 0.000 0.991 122 F HN -0.651 7.878 8.300 0.382 0.000 0.474 123 R N -2.445 118.210 120.500 0.257 0.000 2.080 123 R HA -0.449 4.018 4.340 0.212 0.000 0.236 123 R C 2.413 178.776 176.300 0.105 0.000 1.137 123 R CA 3.145 59.352 56.100 0.178 0.000 0.943 123 R CB -0.722 29.664 30.300 0.143 0.000 0.846 123 R HN -0.334 8.098 8.270 0.271 0.000 0.431 124 R N -0.689 119.854 120.500 0.072 0.000 2.073 124 R HA -0.352 4.008 4.340 0.033 0.000 0.234 124 R C 1.856 178.169 176.300 0.021 0.000 1.134 124 R CA 2.886 59.006 56.100 0.034 0.000 0.952 124 R CB -0.522 29.787 30.300 0.015 0.000 0.850 124 R HN 0.089 8.295 8.270 0.080 0.112 0.433 125 A N -0.837 121.986 122.820 0.005 0.000 1.883 125 A HA -0.295 4.009 4.320 -0.027 0.000 0.217 125 A C 2.128 179.722 177.584 0.016 0.000 1.186 125 A CA 3.233 55.258 52.037 -0.020 0.000 0.624 125 A CB -0.918 18.026 19.000 -0.093 0.000 0.822 125 A HN 0.292 8.339 8.150 0.005 0.106 0.444 126 R N -1.359 119.176 120.500 0.057 0.000 2.075 126 R HA -0.306 4.071 4.340 0.062 0.000 0.232 126 R C 1.730 178.057 176.300 0.045 0.000 1.126 126 R CA 2.850 58.993 56.100 0.072 0.000 0.963 126 R CB -0.011 30.365 30.300 0.126 0.000 0.858 126 R HN -0.009 8.311 8.270 0.083 0.000 0.435 127 A N -0.456 122.389 122.820 0.042 0.000 1.865 127 A HA -0.295 4.036 4.320 0.019 0.000 0.217 127 A C 2.525 180.121 177.584 0.020 0.000 1.191 127 A CA 3.160 55.212 52.037 0.025 0.000 0.623 127 A CB -0.803 18.211 19.000 0.024 0.000 0.826 127 A HN 0.434 8.617 8.150 0.054 0.000 0.444 128 R N -2.132 118.380 120.500 0.019 0.000 2.092 128 R HA -0.233 4.119 4.340 0.019 0.000 0.231 128 R C 2.506 178.816 176.300 0.017 0.000 1.119 128 R CA 2.023 58.134 56.100 0.017 0.000 0.970 128 R CB -0.442 29.865 30.300 0.012 0.000 0.864 128 R HN -0.059 8.222 8.270 0.019 0.000 0.440 129 L N 0.243 121.476 121.223 0.016 0.000 1.971 129 L HA -0.426 3.921 4.340 0.013 0.000 0.215 129 L C 2.568 179.448 176.870 0.017 0.000 1.072 129 L CA 3.440 58.290 54.840 0.016 0.000 0.758 129 L CB -0.287 41.785 42.059 0.021 0.000 0.889 129 L HN 0.126 8.177 8.230 0.018 0.190 0.433 130 Q N -3.060 116.751 119.800 0.019 0.000 2.137 130 Q HA -0.269 4.080 4.340 0.015 0.000 0.198 130 Q C 2.480 178.489 176.000 0.016 0.000 0.960 130 Q CA 2.878 58.691 55.803 0.015 0.000 0.847 130 Q CB -0.096 28.648 28.738 0.012 0.000 0.915 130 Q HN -0.316 7.967 8.270 0.021 0.000 0.448 131 A N -0.763 122.068 122.820 0.018 0.000 2.070 131 A HA -0.221 4.112 4.320 0.022 0.000 0.220 131 A C 1.144 178.746 177.584 0.030 0.000 1.159 131 A CA 1.973 54.024 52.037 0.023 0.000 0.656 131 A CB -0.769 18.245 19.000 0.024 0.000 0.800 131 A HN 0.015 8.176 8.150 0.018 0.000 0.453 132 A N -3.683 119.151 122.820 0.024 0.000 2.121 132 A HA -0.161 4.177 4.320 0.030 0.000 0.218 132 A C -0.033 177.561 177.584 0.017 0.000 1.154 132 A CA 0.638 52.689 52.037 0.023 0.000 0.679 132 A CB 0.256 19.265 19.000 0.016 0.000 0.795 132 A HN -0.435 7.567 8.150 0.021 0.159 0.458 133 G N -4.914 103.896 108.800 0.017 0.000 2.244 133 G HA2 -0.122 3.848 3.960 0.016 0.000 0.163 133 G HA3 -0.122 3.842 3.960 0.007 0.000 0.163 133 G C -0.170 174.735 174.900 0.009 0.000 1.064 133 G CA -0.163 44.944 45.100 0.012 0.000 0.757 133 G HN -0.553 7.569 8.290 0.018 0.179 0.484 134 G N 0.637 109.444 108.800 0.010 0.000 2.608 134 G HA2 0.255 4.219 3.960 0.008 0.000 0.210 134 G HA3 0.255 4.221 3.960 0.011 0.000 0.210 134 G C -0.447 174.458 174.900 0.008 0.000 1.139 134 G CA 0.078 45.183 45.100 0.009 0.000 0.812 134 G HN 0.541 8.728 8.290 0.013 0.111 0.529 135 V N -3.630 116.288 119.914 0.008 0.000 2.612 135 V HA 0.475 4.597 4.120 0.005 0.000 0.301 135 V C -1.788 174.309 176.094 0.006 0.000 1.059 135 V CA -0.778 61.525 62.300 0.005 0.000 0.886 135 V CB 1.598 33.422 31.823 0.002 0.000 1.007 135 V HN -0.929 7.267 8.190 0.009 0.000 0.426 136 V N 4.843 124.760 119.914 0.006 0.000 3.359 136 V HA 0.204 4.330 4.120 0.009 0.000 0.245 136 V C -0.319 175.778 176.094 0.004 0.000 1.247 136 V CA 0.625 62.930 62.300 0.007 0.000 1.145 136 V CB 0.776 32.605 31.823 0.010 0.000 0.906 136 V HN 0.330 8.523 8.190 0.005 0.000 0.464 137 E N -0.035 120.166 120.200 0.003 0.000 2.375 137 E HA 0.127 4.476 4.350 -0.001 0.000 0.280 137 E C -1.253 175.347 176.600 -0.000 0.000 0.972 137 E CA -0.585 55.816 56.400 0.001 0.000 0.782 137 E CB 0.628 30.329 29.700 0.002 0.000 1.229 137 E HN -0.358 8.004 8.360 0.003 0.000 0.439 138 I N 0.000 120.569 120.570 -0.002 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 138 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 138 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 138 I HN 0.000 8.208 8.210 -0.003 0.000 0.494