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 1wix_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPL CDSLIIWLQT FKTASPCQDV KQLTNGVTMA QVLHQIDVAW DATA SEQUENCE FSESWLSRIK DDVGDNWRIK ASNLKKVLHG ITSYYHEFLG QQISEELIPD DATA SEQUENCE LNQITECADP VELGRLLQLI LGCAVNCEKK QEHIKNIMTL EESVQHVVMT DATA SEQUENCE AIQELMSKSG PSSG 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -1.433 114.272 115.700 0.009 0.000 2.625 2 S HA 0.141 4.616 4.470 0.008 0.000 0.271 2 S C -0.951 173.656 174.600 0.011 0.000 1.161 2 S CA -0.560 57.646 58.200 0.009 0.000 0.820 2 S CB 1.791 64.996 63.200 0.009 0.000 1.137 2 S HN -0.083 8.233 8.310 0.010 0.000 0.470 3 S N 0.825 116.531 115.700 0.011 0.000 2.480 3 S HA 0.344 4.823 4.470 0.015 0.000 0.286 3 S C -0.712 173.897 174.600 0.015 0.000 1.180 3 S CA -0.264 57.944 58.200 0.014 0.000 1.075 3 S CB 0.292 63.500 63.200 0.013 0.000 0.996 3 S HN 0.252 8.568 8.310 0.010 0.000 0.487 4 G N 4.159 112.969 108.800 0.017 0.000 2.402 4 G HA2 -0.050 3.921 3.960 0.017 0.000 0.301 4 G HA3 -0.050 3.920 3.960 0.016 0.000 0.301 4 G C -1.844 173.069 174.900 0.020 0.000 1.615 4 G CA -0.245 44.865 45.100 0.018 0.000 0.889 4 G HN -0.065 8.236 8.290 0.019 0.000 0.647 5 S N 1.179 116.891 115.700 0.021 0.000 2.687 5 S HA 0.400 4.885 4.470 0.026 0.000 0.283 5 S C -1.018 173.594 174.600 0.021 0.000 1.170 5 S CA -0.678 57.536 58.200 0.023 0.000 1.008 5 S CB 1.404 64.619 63.200 0.025 0.000 1.026 5 S HN 0.075 8.397 8.310 0.020 0.000 0.541 6 S N 0.199 115.912 115.700 0.022 0.000 2.583 6 S HA 0.057 4.537 4.470 0.017 0.000 0.294 6 S C -1.480 173.132 174.600 0.020 0.000 1.121 6 S CA 0.599 58.810 58.200 0.019 0.000 0.910 6 S CB 0.718 63.928 63.200 0.018 0.000 1.102 6 S HN 0.126 8.665 8.310 0.024 -0.215 0.451 7 G N 5.540 114.350 108.800 0.017 0.000 2.663 7 G HA2 -0.188 3.780 3.960 0.014 0.000 0.686 7 G HA3 -0.188 3.782 3.960 0.018 0.000 0.686 7 G C -1.790 173.119 174.900 0.016 0.000 1.288 7 G CA -0.672 44.438 45.100 0.016 0.000 0.836 7 G HN -0.203 8.097 8.290 0.016 0.000 0.584 8 L N -1.225 120.005 121.223 0.013 0.000 2.477 8 L HA 0.073 4.420 4.340 0.012 0.000 0.289 8 L C -0.439 176.437 176.870 0.009 0.000 1.279 8 L CA -0.399 54.448 54.840 0.010 0.000 0.825 8 L CB -0.262 41.801 42.059 0.007 0.000 1.085 8 L HN -0.051 8.187 8.230 0.012 0.000 0.548 9 P HA -0.145 4.277 4.420 0.003 0.000 0.214 9 P C 1.475 178.760 177.300 -0.025 0.000 1.162 9 P CA 2.077 65.172 63.100 -0.007 0.000 0.874 9 P CB -0.134 31.560 31.700 -0.010 0.000 0.784 10 L N -3.177 118.026 121.223 -0.033 0.000 2.211 10 L HA -0.250 4.048 4.340 -0.070 0.000 0.216 10 L C 1.768 178.628 176.870 -0.016 0.000 1.092 10 L CA 2.755 57.570 54.840 -0.041 0.000 0.767 10 L CB -0.529 41.511 42.059 -0.032 0.000 0.894 10 L HN 0.136 8.350 8.230 -0.026 0.000 0.437 11 C N -4.813 114.489 119.300 0.003 0.000 2.563 11 C HA -0.127 4.352 4.460 0.031 0.000 0.346 11 C C 0.680 175.690 174.990 0.033 0.000 1.334 11 C CA 1.819 60.851 59.018 0.023 0.000 1.938 11 C CB 0.083 27.838 27.740 0.024 0.000 2.445 11 C HN -0.704 7.488 8.230 0.001 0.039 0.541 12 D N 0.704 121.118 120.400 0.024 0.000 2.351 12 D HA -0.190 4.471 4.640 0.035 0.000 0.216 12 D C 0.329 176.652 176.300 0.038 0.000 0.968 12 D CA 2.280 56.298 54.000 0.030 0.000 0.899 12 D CB 0.163 40.977 40.800 0.024 0.000 0.907 12 D HN 0.222 8.415 8.370 0.015 0.186 0.514 13 S N -3.739 111.981 115.700 0.034 0.000 2.807 13 S HA -0.014 4.491 4.470 0.058 0.000 0.247 13 S C 1.243 175.898 174.600 0.091 0.000 1.078 13 S CA 1.245 59.472 58.200 0.045 0.000 0.867 13 S CB 0.968 64.166 63.200 -0.004 0.000 0.797 13 S HN -0.343 7.899 8.310 0.021 0.080 0.515 14 L N 2.470 123.738 121.223 0.076 0.000 2.051 14 L HA -0.398 4.025 4.340 0.138 0.000 0.214 14 L C 1.795 178.812 176.870 0.246 0.000 1.076 14 L CA 3.218 58.142 54.840 0.140 0.000 0.758 14 L CB -0.031 42.077 42.059 0.082 0.000 0.890 14 L HN -0.757 7.494 8.230 0.035 0.000 0.433 15 I N -1.753 118.914 120.570 0.161 0.000 2.163 15 I HA -0.496 3.768 4.170 0.157 0.000 0.243 15 I C 2.318 178.531 176.117 0.161 0.000 1.085 15 I CA 4.200 65.589 61.300 0.147 0.000 1.347 15 I CB -0.000 38.055 38.000 0.092 0.000 1.044 15 I HN -0.591 7.677 8.210 0.114 0.010 0.408 16 I N -2.407 118.254 120.570 0.152 0.000 2.335 16 I HA -0.451 3.777 4.170 0.096 0.000 0.251 16 I C 1.286 177.518 176.117 0.191 0.000 1.129 16 I CA 3.254 64.637 61.300 0.137 0.000 1.402 16 I CB -0.299 37.772 38.000 0.118 0.000 1.069 16 I HN -0.490 7.719 8.210 0.135 0.082 0.424 17 W N -0.088 121.259 121.300 0.079 0.000 2.441 17 W HA -0.268 4.448 4.660 0.093 0.000 0.302 17 W C 1.023 177.675 176.519 0.223 0.000 1.191 17 W CA 3.495 60.912 57.345 0.120 0.000 1.327 17 W CB 0.407 29.936 29.460 0.115 0.000 1.128 17 W HN -0.734 7.540 8.180 0.396 0.144 0.522 18 L N -0.424 120.912 121.223 0.190 0.000 2.362 18 L HA -0.372 3.831 4.340 -0.227 0.000 0.219 18 L C 2.438 179.375 176.870 0.113 0.000 1.134 18 L CA 2.684 57.541 54.840 0.029 0.000 0.807 18 L CB -0.188 41.932 42.059 0.101 0.000 0.927 18 L HN -0.108 8.373 8.230 0.417 0.000 0.447 19 Q N -2.300 117.533 119.800 0.054 0.000 2.226 19 Q HA -0.318 4.046 4.340 0.040 0.000 0.204 19 Q C 1.313 177.282 176.000 -0.052 0.000 0.975 19 Q CA 2.815 58.631 55.803 0.021 0.000 0.866 19 Q CB -0.191 28.558 28.738 0.018 0.000 0.915 19 Q HN -0.283 7.870 8.270 0.076 0.162 0.440 20 T N -3.425 111.019 114.554 -0.184 0.000 2.822 20 T HA -0.277 3.905 4.350 -0.281 0.000 0.270 20 T C 0.569 174.972 174.700 -0.495 0.000 1.064 20 T CA 2.227 64.080 62.100 -0.412 0.000 1.131 20 T CB -0.032 68.416 68.868 -0.700 0.000 0.858 20 T HN -0.567 7.432 8.240 -0.184 0.131 0.483 21 F N 3.190 123.006 119.950 -0.223 0.000 2.368 21 F HA 0.142 4.582 4.527 -0.145 0.000 0.362 21 F C 0.030 175.766 175.800 -0.106 0.000 1.137 21 F CA -1.187 56.715 58.000 -0.163 0.000 1.161 21 F CB -0.606 38.285 39.000 -0.181 0.000 1.265 21 F HN -0.672 7.554 8.300 0.133 0.153 0.530 22 K N 3.394 123.812 120.400 0.030 0.000 2.790 22 K HA 0.053 4.384 4.320 0.017 0.000 0.229 22 K C -0.385 176.232 176.600 0.028 0.000 1.040 22 K CA -0.107 56.189 56.287 0.015 0.000 1.211 22 K CB -0.905 31.584 32.500 -0.018 0.000 1.002 22 K HN -0.094 8.141 8.250 -0.026 0.000 0.479 23 T N -2.220 112.370 114.554 0.060 0.000 2.701 23 T HA -0.243 4.127 4.350 0.034 0.000 0.354 23 T C 0.724 175.429 174.700 0.009 0.000 1.085 23 T CA -0.191 61.931 62.100 0.036 0.000 1.094 23 T CB 0.569 69.457 68.868 0.034 0.000 1.010 23 T HN -0.700 7.474 8.240 0.109 0.132 0.548 24 A N -0.171 122.646 122.820 -0.006 0.000 2.054 24 A HA -0.224 4.089 4.320 -0.013 0.000 0.223 24 A C 0.375 177.953 177.584 -0.010 0.000 1.169 24 A CA 1.770 53.798 52.037 -0.014 0.000 0.655 24 A CB -0.043 18.941 19.000 -0.026 0.000 0.812 24 A HN 0.340 8.484 8.150 -0.010 0.000 0.462 25 S N -1.998 113.698 115.700 -0.007 0.000 2.498 25 S HA 0.384 4.852 4.470 -0.004 0.000 0.317 25 S C -2.254 172.349 174.600 0.005 0.000 1.090 25 S CA -2.964 55.234 58.200 -0.004 0.000 1.089 25 S CB 1.522 64.717 63.200 -0.009 0.000 0.997 25 S HN -0.668 7.822 8.310 -0.006 -0.183 0.470 26 P HA 0.086 4.517 4.420 0.017 0.000 0.274 26 P C -2.198 175.112 177.300 0.018 0.000 1.260 26 P CA -0.356 62.752 63.100 0.013 0.000 0.793 26 P CB 1.145 32.850 31.700 0.010 0.000 1.048 27 C N -1.211 118.104 119.300 0.024 0.000 2.653 27 C HA 0.266 4.743 4.460 0.028 0.000 0.291 27 C C -0.382 174.629 174.990 0.034 0.000 1.064 27 C CA -1.446 57.590 59.018 0.031 0.000 1.469 27 C CB 0.101 27.866 27.740 0.041 0.000 1.861 27 C HN 0.168 8.412 8.230 0.024 0.000 0.434 28 Q N 5.019 124.836 119.800 0.029 0.000 2.514 28 Q HA 0.000 4.358 4.340 0.030 0.000 0.191 28 Q C -0.986 175.033 176.000 0.032 0.000 0.968 28 Q CA 1.108 56.928 55.803 0.028 0.000 0.852 28 Q CB 0.839 29.590 28.738 0.021 0.000 1.051 28 Q HN 0.147 8.433 8.270 0.026 0.000 0.604 29 D N -2.041 118.376 120.400 0.028 0.000 2.272 29 D HA 0.049 4.707 4.640 0.031 0.000 0.247 29 D C 1.732 178.051 176.300 0.031 0.000 0.990 29 D CA -1.512 52.505 54.000 0.029 0.000 0.931 29 D CB 1.703 42.517 40.800 0.023 0.000 1.195 29 D HN -0.382 8.003 8.370 0.025 0.000 0.477 30 V N 0.793 120.726 119.914 0.032 0.000 2.380 30 V HA -0.382 3.761 4.120 0.038 0.000 0.251 30 V C 0.814 176.926 176.094 0.031 0.000 1.063 30 V CA 3.347 65.667 62.300 0.033 0.000 1.055 30 V CB -0.062 31.779 31.823 0.030 0.000 0.657 30 V HN 0.454 8.662 8.190 0.030 0.000 0.455 31 K N -4.144 116.272 120.400 0.027 0.000 2.442 31 K HA -0.261 4.076 4.320 0.029 0.000 0.198 31 K C 1.580 178.197 176.600 0.028 0.000 1.042 31 K CA 2.349 58.652 56.287 0.027 0.000 0.958 31 K CB -0.734 31.779 32.500 0.022 0.000 0.766 31 K HN -0.604 7.643 8.250 0.025 0.018 0.474 32 Q N -3.689 116.127 119.800 0.027 0.000 2.391 32 Q HA -0.059 4.295 4.340 0.023 0.000 0.211 32 Q C 1.230 177.246 176.000 0.026 0.000 0.908 32 Q CA 1.346 57.163 55.803 0.025 0.000 0.920 32 Q CB 1.065 29.816 28.738 0.022 0.000 1.056 32 Q HN -0.050 8.025 8.270 0.028 0.212 0.523 33 L N -2.146 119.095 121.223 0.030 0.000 2.307 33 L HA 0.235 4.669 4.340 0.026 -0.078 0.211 33 L C 2.260 179.151 176.870 0.036 0.000 1.099 33 L CA 1.050 55.909 54.840 0.032 0.000 0.816 33 L CB 0.195 42.277 42.059 0.039 0.000 0.952 33 L HN -0.581 7.548 8.230 0.032 0.120 0.455 34 T N -2.413 112.165 114.554 0.039 0.000 2.751 34 T HA -0.496 3.883 4.350 0.049 0.000 0.268 34 T C 1.061 175.789 174.700 0.048 0.000 1.045 34 T CA 3.788 65.916 62.100 0.046 0.000 1.142 34 T CB -0.138 68.758 68.868 0.048 0.000 0.851 34 T HN 0.032 8.294 8.240 0.037 0.000 0.474 35 N N -1.460 117.262 118.700 0.038 0.000 2.036 35 N HA -0.392 4.370 4.740 0.036 0.000 0.195 35 N C 1.141 176.665 175.510 0.023 0.000 1.037 35 N CA 2.019 55.086 53.050 0.028 0.000 0.855 35 N CB -0.918 37.578 38.487 0.015 0.000 1.033 35 N HN -0.532 7.830 8.380 0.034 0.038 0.423 36 G N -1.043 107.771 108.800 0.023 0.000 2.307 36 G HA2 -0.348 3.639 3.960 0.045 0.000 0.210 36 G HA3 -0.348 3.628 3.960 0.028 0.000 0.210 36 G C 0.652 175.557 174.900 0.008 0.000 1.005 36 G CA 1.071 46.187 45.100 0.028 0.000 0.634 36 G HN 0.114 8.418 8.290 0.023 0.000 0.496 37 V N 2.480 122.384 119.914 -0.016 0.000 2.255 37 V HA -0.518 3.565 4.120 -0.062 0.000 0.247 37 V C 1.449 177.530 176.094 -0.021 0.000 1.051 37 V CA 4.502 66.781 62.300 -0.036 0.000 1.018 37 V CB -0.865 30.933 31.823 -0.041 0.000 0.641 37 V HN 0.230 8.336 8.190 -0.014 0.075 0.445 38 T N 0.793 115.339 114.554 -0.013 0.000 2.597 38 T HA -0.396 4.156 4.350 -0.019 -0.213 0.267 38 T C 2.159 176.834 174.700 -0.042 0.000 1.053 38 T CA 4.141 66.231 62.100 -0.018 0.000 1.165 38 T CB -0.507 68.358 68.868 -0.006 0.000 0.863 38 T HN 0.223 8.459 8.240 -0.007 0.000 0.427 39 M N 0.365 119.951 119.600 -0.022 0.000 2.065 39 M HA -0.381 4.040 4.480 -0.098 0.000 0.259 39 M C 1.779 178.066 176.300 -0.023 0.000 1.071 39 M CA 3.766 59.044 55.300 -0.037 0.000 1.109 39 M CB -0.787 31.826 32.600 0.022 0.000 1.313 39 M HN -0.510 7.780 8.290 0.000 0.000 0.408 40 A N -1.713 121.157 122.820 0.084 0.000 1.884 40 A HA -0.478 4.145 4.320 0.505 0.000 0.219 40 A C 2.242 179.944 177.584 0.197 0.000 1.197 40 A CA 3.200 55.393 52.037 0.260 0.000 0.637 40 A CB -1.083 17.967 19.000 0.084 0.000 0.827 40 A HN 0.103 8.294 8.150 0.069 0.000 0.450 41 Q N -3.009 116.825 119.800 0.058 0.000 2.152 41 Q HA -0.404 3.982 4.340 0.078 0.000 0.206 41 Q C 2.687 178.688 176.000 0.000 0.000 0.985 41 Q CA 3.028 58.853 55.803 0.038 0.000 0.863 41 Q CB -0.135 28.599 28.738 -0.007 0.000 0.904 41 Q HN 0.171 8.452 8.270 0.017 0.000 0.422 42 V N 0.265 120.081 119.914 -0.163 0.000 2.427 42 V HA -0.417 3.455 4.120 -0.414 0.000 0.248 42 V C 1.536 177.411 176.094 -0.364 0.000 1.051 42 V CA 3.922 65.949 62.300 -0.456 0.000 1.048 42 V CB -0.412 30.893 31.823 -0.864 0.000 0.666 42 V HN -0.421 7.552 8.190 -0.150 0.127 0.456 43 L N -0.452 120.546 121.223 -0.375 0.000 2.042 43 L HA -0.407 3.468 4.340 -0.776 0.000 0.210 43 L C 1.858 178.458 176.870 -0.450 0.000 1.076 43 L CA 3.090 57.473 54.840 -0.762 0.000 0.749 43 L CB -1.661 39.495 42.059 -1.506 0.000 0.893 43 L HN -0.184 7.793 8.230 -0.272 0.090 0.432 44 H N -2.284 116.714 119.070 -0.120 0.000 2.421 44 H HA -0.221 4.653 4.556 0.219 -0.187 0.298 44 H C 1.533 176.906 175.328 0.075 0.000 1.087 44 H CA 2.547 58.660 56.048 0.108 0.000 1.330 44 H CB 0.423 30.301 29.762 0.193 0.000 1.388 44 H HN -0.682 7.676 8.280 0.138 0.005 0.526 45 Q N -2.698 117.214 119.800 0.187 0.000 2.123 45 Q HA -0.207 4.286 4.340 0.254 0.000 0.199 45 Q C 1.785 177.902 176.000 0.195 0.000 0.966 45 Q CA 2.224 58.166 55.803 0.232 0.000 0.845 45 Q CB 0.440 29.397 28.738 0.365 0.000 0.907 45 Q HN -0.530 7.678 8.270 0.135 0.144 0.439 46 I N -1.730 118.891 120.570 0.086 0.000 2.179 46 I HA -0.341 3.941 4.170 0.186 0.000 0.242 46 I C 0.376 176.484 176.117 -0.016 0.000 1.088 46 I CA 3.341 64.650 61.300 0.014 0.000 1.357 46 I CB 0.698 38.558 38.000 -0.234 0.000 1.051 46 I HN -0.639 7.457 8.210 -0.030 0.096 0.409 47 D N -3.223 117.142 120.400 -0.059 0.000 2.688 47 D HA 0.240 4.867 4.640 -0.023 0.000 0.210 47 D C -0.412 175.874 176.300 -0.023 0.000 1.333 47 D CA -0.142 53.837 54.000 -0.036 0.000 0.920 47 D CB 2.374 43.132 40.800 -0.070 0.000 1.554 47 D HN -0.617 7.704 8.370 -0.082 0.000 0.579 48 V N -2.112 117.732 119.914 -0.117 0.000 2.871 48 V HA -0.092 4.019 4.120 -0.297 -0.169 0.256 48 V C 0.600 176.671 176.094 -0.038 0.000 1.082 48 V CA 1.480 63.665 62.300 -0.191 0.000 1.105 48 V CB 0.016 31.691 31.823 -0.247 0.000 0.713 48 V HN 0.298 8.429 8.190 -0.098 0.000 0.473 49 A N -0.625 122.204 122.820 0.015 0.000 1.948 49 A HA -0.177 4.172 4.320 0.048 0.000 0.220 49 A C 0.428 178.079 177.584 0.112 0.000 1.177 49 A CA 2.222 54.298 52.037 0.066 0.000 0.636 49 A CB -0.427 18.622 19.000 0.080 0.000 0.815 49 A HN -0.203 7.913 8.150 0.006 0.037 0.449 50 W N -3.353 117.835 121.300 -0.187 0.000 2.915 50 W HA -0.054 4.404 4.660 -0.337 0.000 0.276 50 W C -0.876 175.170 176.519 -0.788 0.000 1.215 50 W CA 0.118 57.207 57.345 -0.426 0.000 1.514 50 W CB 2.440 31.655 29.460 -0.408 0.000 1.017 50 W HN -0.720 7.547 8.180 0.167 0.013 0.598 51 F N 0.187 120.028 119.950 -0.181 0.000 2.550 51 F HA 0.268 4.568 4.527 -0.379 0.000 0.348 51 F C -1.367 174.451 175.800 0.032 0.000 1.219 51 F CA -1.536 56.336 58.000 -0.214 0.000 1.203 51 F CB 0.149 38.991 39.000 -0.264 0.000 1.436 51 F HN -0.617 7.648 8.300 0.075 0.081 0.541 52 S N 1.957 117.781 115.700 0.207 0.000 2.687 52 S HA 0.259 4.865 4.470 0.228 0.000 0.283 52 S C 0.754 175.620 174.600 0.443 0.000 1.170 52 S CA -2.098 56.270 58.200 0.280 0.000 1.008 52 S CB 2.276 65.550 63.200 0.123 0.000 1.026 52 S HN -0.336 8.015 8.310 0.069 0.000 0.541 53 E N 1.194 121.630 120.200 0.392 0.000 2.187 53 E HA -0.406 4.018 4.350 0.123 0.000 0.199 53 E C 1.594 178.275 176.600 0.135 0.000 1.004 53 E CA 3.680 60.192 56.400 0.187 0.000 0.813 53 E CB -0.201 29.558 29.700 0.100 0.000 0.736 53 E HN 0.570 9.194 8.360 0.440 0.000 0.468 54 S N -1.557 114.227 115.700 0.140 0.000 2.370 54 S HA -0.308 4.189 4.470 0.046 0.000 0.226 54 S C 0.920 175.586 174.600 0.109 0.000 1.033 54 S CA 3.441 61.693 58.200 0.088 0.000 1.011 54 S CB -0.358 62.882 63.200 0.065 0.000 0.852 54 S HN -0.088 8.282 8.310 0.157 0.034 0.457 55 W N -0.006 121.287 121.300 -0.012 0.000 2.444 55 W HA -0.136 4.491 4.660 -0.055 0.000 0.308 55 W C 1.509 178.044 176.519 0.027 0.000 1.183 55 W CA 2.577 59.909 57.345 -0.021 0.000 1.340 55 W CB 0.441 29.868 29.460 -0.055 0.000 1.138 55 W HN -0.171 8.099 8.180 0.344 0.116 0.510 56 L N -0.581 120.707 121.223 0.109 0.000 2.447 56 L HA -0.363 3.559 4.340 -0.696 0.000 0.225 56 L C 2.142 178.869 176.870 -0.238 0.000 1.148 56 L CA 2.232 56.952 54.840 -0.200 0.000 0.808 56 L CB -0.397 41.722 42.059 0.100 0.000 0.928 56 L HN -0.312 8.228 8.230 0.517 0.000 0.448 57 S N -1.766 113.844 115.700 -0.149 0.000 2.522 57 S HA -0.166 4.233 4.470 -0.118 0.000 0.227 57 S C 1.020 175.515 174.600 -0.176 0.000 0.986 57 S CA 1.638 59.761 58.200 -0.128 0.000 0.929 57 S CB -0.526 62.635 63.200 -0.066 0.000 0.769 57 S HN -0.202 7.891 8.310 -0.072 0.174 0.529 58 R N -1.471 118.862 120.500 -0.277 0.000 2.280 58 R HA 0.059 4.286 4.340 -0.188 0.000 0.195 58 R C -0.265 175.863 176.300 -0.288 0.000 0.935 58 R CA -0.838 55.099 56.100 -0.271 0.000 1.033 58 R CB 0.504 30.619 30.300 -0.310 0.000 0.964 58 R HN -0.158 7.702 8.270 -0.372 0.187 0.489 59 I N -0.836 119.526 120.570 -0.346 0.000 2.472 59 I HA -0.111 4.066 4.170 -0.257 -0.161 0.290 59 I C -0.319 175.691 176.117 -0.179 0.000 1.016 59 I CA -1.656 59.475 61.300 -0.281 0.000 1.348 59 I CB -0.150 37.650 38.000 -0.333 0.000 1.417 59 I HN -0.793 7.014 8.210 -0.395 0.166 0.521 60 K N 4.466 124.784 120.400 -0.137 0.000 2.281 60 K HA 0.204 4.464 4.320 -0.100 0.000 0.242 60 K C -1.233 175.320 176.600 -0.080 0.000 0.971 60 K CA -1.164 55.062 56.287 -0.102 0.000 0.834 60 K CB 2.572 35.014 32.500 -0.095 0.000 1.181 60 K HN -0.485 7.922 8.250 -0.136 -0.238 0.435 61 D N 0.107 120.468 120.400 -0.064 0.000 2.454 61 D HA 0.189 4.803 4.640 -0.043 0.000 0.214 61 D C 0.869 177.146 176.300 -0.038 0.000 1.088 61 D CA 1.294 55.266 54.000 -0.046 0.000 0.855 61 D CB 0.630 41.406 40.800 -0.041 0.000 1.025 61 D HN 0.291 8.622 8.370 -0.065 0.000 0.502 62 D N -0.431 119.941 120.400 -0.046 0.000 2.322 62 D HA -0.369 4.251 4.640 -0.034 0.000 0.210 62 D C 1.122 177.400 176.300 -0.036 0.000 0.983 62 D CA 3.182 57.157 54.000 -0.042 0.000 0.902 62 D CB -0.101 40.667 40.800 -0.053 0.000 0.905 62 D HN 0.477 8.814 8.370 -0.054 0.000 0.483 63 V N -3.731 116.161 119.914 -0.037 0.000 2.495 63 V HA -0.401 3.808 4.120 -0.041 -0.114 0.260 63 V C 2.170 178.267 176.094 0.005 0.000 1.097 63 V CA 1.874 64.162 62.300 -0.022 0.000 1.105 63 V CB -0.867 30.951 31.823 -0.008 0.000 0.678 63 V HN -0.573 7.520 8.190 -0.044 0.070 0.469 64 G N 0.498 109.299 108.800 0.002 0.000 2.679 64 G HA2 -0.453 3.518 3.960 0.019 0.000 0.222 64 G HA3 -0.453 3.510 3.960 0.005 0.000 0.222 64 G C 0.589 175.504 174.900 0.025 0.000 1.164 64 G CA 2.437 47.544 45.100 0.013 0.000 0.769 64 G HN -0.155 8.084 8.290 -0.009 0.046 0.610 65 D N -1.947 118.462 120.400 0.015 0.000 2.398 65 D HA 0.149 4.814 4.640 0.043 0.000 0.210 65 D C -0.914 175.405 176.300 0.031 0.000 1.094 65 D CA 0.212 54.228 54.000 0.027 0.000 0.839 65 D CB 0.747 41.554 40.800 0.012 0.000 0.963 65 D HN -0.367 8.005 8.370 -0.000 -0.002 0.506 66 N N 0.141 118.842 118.700 0.003 0.000 2.372 66 N HA 0.259 4.957 4.740 -0.070 0.000 0.285 66 N C -0.358 175.144 175.510 -0.013 0.000 1.008 66 N CA -0.854 52.158 53.050 -0.064 0.000 0.880 66 N CB 1.952 40.355 38.487 -0.139 0.000 1.239 66 N HN -0.151 8.009 8.380 -0.001 0.219 0.484 67 W N 1.915 123.211 121.300 -0.007 0.000 2.812 67 W HA 0.119 4.777 4.660 -0.005 0.000 0.263 67 W C 0.029 176.544 176.519 -0.005 0.000 1.284 67 W CA 1.333 58.675 57.345 -0.005 0.000 1.430 67 W CB 0.223 29.681 29.460 -0.002 0.000 1.088 67 W HN 0.501 8.557 8.180 -0.206 0.000 0.623 68 R N 0.711 120.648 120.500 -0.938 0.000 2.090 68 R HA -0.282 3.588 4.340 -0.784 0.000 0.228 68 R C 1.699 177.805 176.300 -0.323 0.000 1.110 68 R CA 2.877 58.451 56.100 -0.876 0.000 0.973 68 R CB -0.682 28.957 30.300 -1.102 0.000 0.869 68 R HN -0.025 7.473 8.270 -1.286 0.000 0.440 69 I N -2.358 118.057 120.570 -0.259 0.000 2.454 69 I HA -0.397 3.683 4.170 -0.150 0.000 0.254 69 I C 1.612 177.684 176.117 -0.074 0.000 1.156 69 I CA 2.777 63.990 61.300 -0.146 0.000 1.433 69 I CB -0.741 37.183 38.000 -0.126 0.000 1.082 69 I HN 0.059 8.078 8.210 -0.317 0.000 0.432 70 K N -0.120 120.264 120.400 -0.026 0.000 1.973 70 K HA -0.341 4.103 4.320 0.010 -0.118 0.212 70 K C 2.248 178.870 176.600 0.037 0.000 1.047 70 K CA 3.582 59.886 56.287 0.028 0.000 0.937 70 K CB -0.302 32.253 32.500 0.091 0.000 0.721 70 K HN -0.386 7.705 8.250 -0.032 0.139 0.440 71 A N -0.716 122.145 122.820 0.068 0.000 1.884 71 A HA -0.337 4.035 4.320 0.086 0.000 0.219 71 A C 2.248 179.853 177.584 0.034 0.000 1.197 71 A CA 3.094 55.175 52.037 0.074 0.000 0.637 71 A CB -1.038 18.028 19.000 0.110 0.000 0.827 71 A HN -0.549 7.661 8.150 0.100 0.000 0.450 72 S N -2.771 112.924 115.700 -0.007 0.000 2.389 72 S HA -0.387 4.071 4.470 -0.019 0.000 0.231 72 S C 2.288 176.873 174.600 -0.026 0.000 1.052 72 S CA 3.500 61.682 58.200 -0.030 0.000 1.053 72 S CB -0.351 62.807 63.200 -0.069 0.000 0.886 72 S HN -0.362 7.933 8.310 -0.025 0.000 0.456 73 N N 1.221 119.904 118.700 -0.029 0.000 2.124 73 N HA -0.193 4.497 4.740 -0.082 0.000 0.188 73 N C 2.014 177.547 175.510 0.039 0.000 1.045 73 N CA 2.436 55.465 53.050 -0.036 0.000 0.846 73 N CB -0.483 37.973 38.487 -0.053 0.000 1.020 73 N HN -0.609 7.650 8.380 -0.027 0.105 0.432 74 L N 0.303 121.560 121.223 0.057 0.000 2.123 74 L HA -0.554 3.848 4.340 0.105 0.000 0.217 74 L C 2.104 179.054 176.870 0.133 0.000 1.081 74 L CA 3.711 58.608 54.840 0.095 0.000 0.772 74 L CB -0.554 41.555 42.059 0.084 0.000 0.890 74 L HN 0.250 8.505 8.230 0.041 0.000 0.437 75 K N -1.741 118.727 120.400 0.114 0.000 1.985 75 K HA -0.464 3.943 4.320 0.146 0.000 0.210 75 K C 2.109 178.843 176.600 0.223 0.000 1.047 75 K CA 4.121 60.492 56.287 0.139 0.000 0.932 75 K CB -0.468 32.083 32.500 0.085 0.000 0.716 75 K HN 0.219 8.492 8.250 0.081 0.025 0.439 76 K N -0.344 120.187 120.400 0.217 0.000 2.063 76 K HA -0.363 4.199 4.320 0.403 0.000 0.208 76 K C 2.458 179.473 176.600 0.693 0.000 1.048 76 K CA 3.422 59.953 56.287 0.407 0.000 0.928 76 K CB -0.489 32.135 32.500 0.208 0.000 0.713 76 K HN -0.608 7.716 8.250 0.124 0.000 0.442 77 V N -0.770 119.477 119.914 0.555 0.000 2.287 77 V HA -0.419 4.238 4.120 0.895 0.000 0.248 77 V C 2.195 178.531 176.094 0.403 0.000 1.053 77 V CA 3.583 66.221 62.300 0.564 0.000 1.027 77 V CB -0.795 31.218 31.823 0.316 0.000 0.646 77 V HN -0.154 8.238 8.190 0.346 0.006 0.447 78 L N -0.333 121.075 121.223 0.308 0.000 2.005 78 L HA -0.377 4.090 4.340 0.212 0.000 0.207 78 L C 1.055 178.090 176.870 0.275 0.000 1.072 78 L CA 3.215 58.202 54.840 0.245 0.000 0.744 78 L CB -0.519 41.653 42.059 0.188 0.000 0.895 78 L HN -0.378 8.022 8.230 0.283 0.000 0.433 79 H N -0.085 119.112 119.070 0.212 0.000 2.426 79 H HA -0.258 4.381 4.556 0.138 0.000 0.298 79 H C 2.462 177.921 175.328 0.219 0.000 1.107 79 H CA 4.021 60.179 56.048 0.184 0.000 1.298 79 H CB 0.116 29.979 29.762 0.168 0.000 1.377 79 H HN 0.466 8.985 8.280 0.398 0.000 0.519 80 G N -2.228 106.791 108.800 0.366 0.000 2.422 80 G HA2 -0.267 3.700 3.960 0.011 0.000 0.218 80 G HA3 -0.267 3.787 3.960 0.155 0.000 0.218 80 G C 0.885 176.068 174.900 0.472 0.000 1.140 80 G CA 1.684 46.911 45.100 0.211 0.000 0.775 80 G HN 0.326 8.779 8.290 0.467 0.118 0.545 81 I N 1.800 122.621 120.570 0.419 0.000 2.270 81 I HA -0.331 4.076 4.170 0.395 0.000 0.239 81 I C 2.159 178.487 176.117 0.352 0.000 1.080 81 I CA 3.174 64.697 61.300 0.372 0.000 1.383 81 I CB 0.286 38.459 38.000 0.289 0.000 1.097 81 I HN -0.380 7.902 8.210 0.355 0.142 0.420 82 T N 1.132 115.829 114.554 0.239 0.000 2.594 82 T HA -0.539 3.981 4.350 0.283 0.000 0.266 82 T C 2.447 177.155 174.700 0.014 0.000 1.070 82 T CA 4.497 66.671 62.100 0.123 0.000 1.166 82 T CB -0.755 68.055 68.868 -0.096 0.000 0.862 82 T HN 0.103 8.464 8.240 0.202 0.000 0.436 83 S N 2.025 117.664 115.700 -0.102 0.000 2.402 83 S HA -0.370 3.968 4.470 -0.221 0.000 0.233 83 S C 1.519 176.054 174.600 -0.108 0.000 1.030 83 S CA 4.185 62.332 58.200 -0.088 0.000 1.003 83 S CB -0.252 63.012 63.200 0.107 0.000 0.813 83 S HN -0.473 7.761 8.310 -0.127 0.000 0.477 84 Y N 2.104 122.248 120.300 -0.259 0.000 2.574 84 Y HA -0.352 3.608 4.550 -0.983 0.000 0.294 84 Y C 1.206 176.936 175.900 -0.282 0.000 1.142 84 Y CA 3.328 61.098 58.100 -0.550 0.000 1.314 84 Y CB 0.006 38.168 38.460 -0.498 0.000 0.991 84 Y HN -0.004 8.227 8.280 0.160 0.144 0.555 85 Y N -2.262 118.092 120.300 0.090 0.000 2.479 85 Y HA -0.223 4.360 4.550 0.053 0.000 0.283 85 Y C 2.191 178.151 175.900 0.101 0.000 1.109 85 Y CA 3.728 61.907 58.100 0.132 0.000 1.239 85 Y CB 0.815 39.410 38.460 0.225 0.000 1.108 85 Y HN 0.199 8.471 8.280 0.327 0.205 0.548 86 H N -1.784 117.306 119.070 0.034 0.000 2.547 86 H HA 0.242 5.055 4.556 -0.004 -0.259 0.272 86 H C 2.335 177.605 175.328 -0.095 0.000 0.971 86 H CA 1.479 57.516 56.048 -0.019 0.000 1.245 86 H CB 1.141 30.903 29.762 -0.000 0.000 1.440 86 H HN -0.299 8.170 8.280 0.478 0.098 0.540 87 E N -0.004 120.162 120.200 -0.056 0.000 2.075 87 E HA -0.161 4.133 4.350 -0.093 0.000 0.193 87 E C 0.571 177.010 176.600 -0.268 0.000 0.950 87 E CA 1.328 57.617 56.400 -0.185 0.000 0.859 87 E CB 0.578 30.075 29.700 -0.338 0.000 0.846 87 E HN 0.260 8.471 8.360 -0.079 0.102 0.467 88 F N -0.879 118.657 119.950 -0.689 0.000 1.997 88 F HA -0.293 3.884 4.527 -0.583 0.000 0.296 88 F C 1.476 176.997 175.800 -0.465 0.000 1.160 88 F CA 2.514 60.074 58.000 -0.734 0.000 1.176 88 F CB 0.561 38.720 39.000 -1.402 0.000 0.964 88 F HN -0.652 7.284 8.300 -0.608 0.000 0.484 89 L N -3.401 117.619 121.223 -0.338 0.000 2.056 89 L HA -0.278 3.863 4.340 -0.332 0.000 0.207 89 L C 1.343 178.108 176.870 -0.175 0.000 1.078 89 L CA 1.386 56.078 54.840 -0.248 0.000 0.749 89 L CB 0.433 42.426 42.059 -0.110 0.000 0.901 89 L HN -0.460 7.575 8.230 -0.324 0.000 0.433 90 G N -3.160 105.569 108.800 -0.119 0.000 2.279 90 G HA2 -0.333 3.763 3.960 -0.072 0.000 0.223 90 G HA3 -0.333 3.561 3.960 -0.110 0.000 0.223 90 G C 0.149 174.990 174.900 -0.098 0.000 1.015 90 G CA -0.045 44.999 45.100 -0.092 0.000 0.621 90 G HN -0.327 7.801 8.290 -0.101 0.102 0.506 91 Q N 1.470 121.226 119.800 -0.074 0.000 2.697 91 Q HA -0.093 4.159 4.340 -0.147 0.000 0.196 91 Q C -1.173 174.615 176.000 -0.352 0.000 1.121 91 Q CA -0.227 55.501 55.803 -0.125 0.000 1.151 91 Q CB 1.046 29.771 28.738 -0.022 0.000 1.250 91 Q HN -0.524 7.643 8.270 -0.031 0.085 0.658 92 Q N -3.952 115.606 119.800 -0.403 0.000 2.873 92 Q HA 0.520 3.962 4.340 -1.498 0.000 0.297 92 Q C -1.329 174.515 176.000 -0.260 0.000 1.064 92 Q CA -2.258 53.149 55.803 -0.659 0.000 0.816 92 Q CB 3.473 31.909 28.738 -0.504 0.000 1.481 92 Q HN -0.189 7.932 8.270 -0.248 0.000 0.488 93 I N -1.529 118.996 120.570 -0.076 0.000 2.465 93 I HA 0.183 4.217 4.170 -0.226 0.000 0.291 93 I C -0.613 175.471 176.117 -0.055 0.000 1.014 93 I CA -1.499 59.734 61.300 -0.110 0.000 1.093 93 I CB 2.077 40.031 38.000 -0.077 0.000 1.267 93 I HN 0.089 8.344 8.210 0.075 0.000 0.431 94 S N 4.759 120.412 115.700 -0.079 0.000 2.580 94 S HA 0.042 4.492 4.470 -0.033 0.000 0.274 94 S C 1.338 175.922 174.600 -0.027 0.000 1.329 94 S CA -0.527 57.645 58.200 -0.046 0.000 1.036 94 S CB 1.336 64.505 63.200 -0.051 0.000 0.919 94 S HN 0.278 8.519 8.310 -0.115 0.000 0.515 95 E N 5.109 125.302 120.200 -0.011 0.000 2.333 95 E HA -0.353 4.001 4.350 0.007 0.000 0.200 95 E C 0.312 176.908 176.600 -0.006 0.000 1.010 95 E CA 3.001 59.400 56.400 -0.001 0.000 0.841 95 E CB -0.248 29.454 29.700 0.004 0.000 0.757 95 E HN 0.603 8.957 8.360 -0.009 0.000 0.508 96 E N -4.299 115.891 120.200 -0.017 0.000 2.152 96 E HA -0.180 4.163 4.350 -0.011 0.000 0.192 96 E C 1.514 178.101 176.600 -0.022 0.000 0.983 96 E CA 1.618 58.007 56.400 -0.018 0.000 0.818 96 E CB -0.133 29.553 29.700 -0.024 0.000 0.758 96 E HN 0.018 8.288 8.360 -0.022 0.077 0.467 97 L N -5.263 115.940 121.223 -0.034 0.000 2.354 97 L HA 0.023 4.344 4.340 -0.033 0.000 0.212 97 L C 0.307 177.168 176.870 -0.016 0.000 1.091 97 L CA 0.475 55.292 54.840 -0.039 0.000 0.828 97 L CB 0.841 42.852 42.059 -0.080 0.000 0.973 97 L HN -0.220 7.851 8.230 -0.040 0.136 0.461 98 I N -0.375 120.192 120.570 -0.006 0.000 2.907 98 I HA -0.109 4.075 4.170 0.024 0.000 0.285 98 I C -1.349 174.783 176.117 0.025 0.000 1.189 98 I CA -2.532 58.778 61.300 0.017 0.000 1.376 98 I CB -1.488 36.526 38.000 0.024 0.000 1.420 98 I HN -0.817 7.301 8.210 -0.012 0.084 0.544 99 P HA 0.168 4.607 4.420 0.032 0.000 0.271 99 P C -0.815 176.514 177.300 0.047 0.000 1.226 99 P CA -0.971 62.154 63.100 0.042 0.000 0.765 99 P CB 0.382 32.114 31.700 0.054 0.000 0.835 100 D N 5.692 126.116 120.400 0.040 0.000 2.470 100 D HA 0.100 4.767 4.640 0.044 0.000 0.226 100 D C 0.797 177.125 176.300 0.048 0.000 1.196 100 D CA -0.332 53.692 54.000 0.041 0.000 0.979 100 D CB -0.861 39.957 40.800 0.030 0.000 1.059 100 D HN -0.241 8.445 8.370 0.033 -0.296 0.515 101 L N 1.490 122.749 121.223 0.060 0.000 2.013 101 L HA -0.468 3.912 4.340 0.067 0.000 0.212 101 L C 1.385 178.294 176.870 0.065 0.000 1.073 101 L CA 3.415 58.296 54.840 0.068 0.000 0.753 101 L CB -0.606 41.501 42.059 0.081 0.000 0.890 101 L HN -0.531 7.738 8.230 0.064 0.000 0.432 102 N N -3.112 115.624 118.700 0.061 0.000 2.205 102 N HA -0.380 4.403 4.740 0.073 0.000 0.186 102 N C 2.271 177.802 175.510 0.035 0.000 1.015 102 N CA 3.206 56.289 53.050 0.056 0.000 0.862 102 N CB -0.573 37.942 38.487 0.048 0.000 0.986 102 N HN 0.069 8.485 8.380 0.060 0.000 0.429 103 Q N -1.369 118.450 119.800 0.031 0.000 2.424 103 Q HA -0.055 4.289 4.340 0.008 0.000 0.204 103 Q C 1.247 177.260 176.000 0.021 0.000 0.933 103 Q CA 1.787 57.601 55.803 0.018 0.000 0.929 103 Q CB 0.241 28.989 28.738 0.017 0.000 1.037 103 Q HN -0.479 7.681 8.270 0.036 0.131 0.511 104 I N -1.822 118.769 120.570 0.035 0.000 3.462 104 I HA -0.062 4.172 4.170 0.031 -0.046 0.290 104 I C 1.442 177.586 176.117 0.046 0.000 1.236 104 I CA 2.066 63.389 61.300 0.039 0.000 1.418 104 I CB 0.550 38.579 38.000 0.047 0.000 1.102 104 I HN 0.025 8.050 8.210 0.043 0.210 0.441 105 T N 1.623 116.212 114.554 0.059 0.000 3.039 105 T HA -0.045 4.358 4.350 0.089 0.000 0.250 105 T C 1.471 176.199 174.700 0.045 0.000 1.052 105 T CA 3.483 65.634 62.100 0.086 0.000 1.125 105 T CB -0.245 68.709 68.868 0.144 0.000 0.908 105 T HN 0.319 8.593 8.240 0.058 0.000 0.473 106 E N 0.877 121.077 120.200 0.001 0.000 2.201 106 E HA -0.036 4.233 4.350 -0.136 0.000 0.193 106 E C 0.685 177.250 176.600 -0.059 0.000 0.957 106 E CA 2.380 58.735 56.400 -0.075 0.000 0.858 106 E CB 0.551 30.198 29.700 -0.089 0.000 0.816 106 E HN -0.450 7.921 8.360 0.017 0.000 0.475 107 C N -3.529 115.756 119.300 -0.025 0.000 2.464 107 C HA 0.060 4.502 4.460 -0.031 0.000 0.348 107 C C -0.849 174.138 174.990 -0.004 0.000 1.367 107 C CA 1.152 60.159 59.018 -0.019 0.000 2.012 107 C CB 2.757 30.490 27.740 -0.012 0.000 2.434 107 C HN -0.365 7.760 8.230 -0.009 0.099 0.536 108 A N -0.933 121.892 122.820 0.009 0.000 2.905 108 A HA -0.400 4.029 4.320 0.026 -0.093 0.260 108 A C -1.097 176.496 177.584 0.016 0.000 1.398 108 A CA 0.604 52.651 52.037 0.018 0.000 0.840 108 A CB -2.207 16.803 19.000 0.018 0.000 1.059 108 A HN -0.187 7.787 8.150 0.012 0.183 0.647 109 D N -0.983 119.425 120.400 0.013 0.000 2.506 109 D HA -0.079 4.567 4.640 0.009 0.000 0.234 109 D C 0.114 176.423 176.300 0.016 0.000 1.143 109 D CA -0.099 53.908 54.000 0.012 0.000 0.871 109 D CB 1.388 42.194 40.800 0.009 0.000 1.190 109 D HN -0.807 7.539 8.370 0.011 0.030 0.459 110 P HA -0.079 4.354 4.420 0.022 0.000 0.219 110 P C 0.657 177.967 177.300 0.017 0.000 1.150 110 P CA 1.988 65.099 63.100 0.018 0.000 0.814 110 P CB 0.491 32.200 31.700 0.017 0.000 0.787 111 V N -0.474 119.448 119.914 0.013 0.000 2.490 111 V HA -0.444 3.681 4.120 0.008 0.000 0.250 111 V C 1.519 177.620 176.094 0.012 0.000 1.061 111 V CA 4.281 66.587 62.300 0.010 0.000 1.064 111 V CB -0.307 31.520 31.823 0.008 0.000 0.670 111 V HN -0.670 7.705 8.190 0.012 -0.178 0.461 112 E N -2.829 117.380 120.200 0.016 0.000 2.042 112 E HA -0.223 4.137 4.350 0.017 0.000 0.189 112 E C 2.109 178.725 176.600 0.026 0.000 0.974 112 E CA 1.857 58.269 56.400 0.020 0.000 0.806 112 E CB -0.206 29.507 29.700 0.022 0.000 0.769 112 E HN -0.569 7.783 8.360 0.016 0.017 0.451 113 L N 0.077 121.317 121.223 0.029 0.000 2.051 113 L HA -0.362 4.003 4.340 0.041 0.000 0.214 113 L C 1.804 178.696 176.870 0.037 0.000 1.076 113 L CA 2.908 57.770 54.840 0.036 0.000 0.758 113 L CB -0.747 41.334 42.059 0.036 0.000 0.890 113 L HN 0.018 8.264 8.230 0.026 0.000 0.433 114 G N -4.179 104.638 108.800 0.029 0.000 2.450 114 G HA2 -0.377 3.605 3.960 0.036 0.000 0.220 114 G HA3 -0.377 3.593 3.960 0.017 0.000 0.220 114 G C 1.046 175.956 174.900 0.018 0.000 1.130 114 G CA 1.794 46.909 45.100 0.025 0.000 0.760 114 G HN -0.103 8.195 8.290 0.025 0.007 0.557 115 R N 1.674 122.183 120.500 0.015 0.000 2.073 115 R HA -0.315 4.022 4.340 -0.004 0.000 0.234 115 R C 2.334 178.647 176.300 0.021 0.000 1.134 115 R CA 2.887 58.992 56.100 0.010 0.000 0.952 115 R CB -0.437 29.870 30.300 0.011 0.000 0.850 115 R HN -0.291 7.858 8.270 0.018 0.132 0.433 116 L N -0.035 121.211 121.223 0.038 0.000 2.043 116 L HA -0.322 4.054 4.340 0.060 0.000 0.212 116 L C 1.760 178.665 176.870 0.057 0.000 1.075 116 L CA 3.072 57.945 54.840 0.055 0.000 0.752 116 L CB -0.297 41.800 42.059 0.064 0.000 0.891 116 L HN -0.763 7.490 8.230 0.038 0.000 0.432 117 L N -4.053 117.205 121.223 0.058 0.000 2.131 117 L HA -0.448 3.957 4.340 0.109 0.000 0.210 117 L C 2.053 178.942 176.870 0.032 0.000 1.092 117 L CA 3.000 57.890 54.840 0.083 0.000 0.759 117 L CB -0.782 41.343 42.059 0.111 0.000 0.903 117 L HN -0.728 7.528 8.230 0.053 0.006 0.435 118 Q N -0.201 119.594 119.800 -0.008 0.000 2.061 118 Q HA -0.415 3.851 4.340 -0.123 0.000 0.204 118 Q C 2.256 178.237 176.000 -0.032 0.000 0.984 118 Q CA 3.398 59.166 55.803 -0.059 0.000 0.846 118 Q CB -0.246 28.462 28.738 -0.050 0.000 0.902 118 Q HN -0.722 7.430 8.270 0.006 0.121 0.421 119 L N -1.460 119.778 121.223 0.024 0.000 2.043 119 L HA -0.307 4.110 4.340 0.129 0.000 0.212 119 L C 2.628 179.563 176.870 0.109 0.000 1.075 119 L CA 3.596 58.498 54.840 0.104 0.000 0.752 119 L CB -0.578 41.552 42.059 0.119 0.000 0.891 119 L HN -0.528 7.716 8.230 0.023 0.000 0.432 120 I N -2.130 118.466 120.570 0.044 0.000 2.252 120 I HA -0.526 3.612 4.170 -0.054 0.000 0.245 120 I C 2.063 178.180 176.117 0.000 0.000 1.102 120 I CA 3.861 65.168 61.300 0.011 0.000 1.385 120 I CB -0.275 37.758 38.000 0.055 0.000 1.064 120 I HN -0.855 7.378 8.210 0.048 0.006 0.414 121 L N -0.360 120.762 121.223 -0.168 0.000 2.141 121 L HA -0.211 3.689 4.340 -0.732 0.000 0.209 121 L C 1.255 177.971 176.870 -0.256 0.000 1.094 121 L CA 2.318 56.819 54.840 -0.564 0.000 0.763 121 L CB -0.301 41.192 42.059 -0.943 0.000 0.908 121 L HN -0.201 7.868 8.230 -0.133 0.081 0.437 122 G N -2.758 105.994 108.800 -0.080 0.000 2.402 122 G HA2 -0.235 3.730 3.960 0.009 0.000 0.216 122 G HA3 -0.235 3.860 3.960 0.225 0.000 0.216 122 G C 1.694 176.631 174.900 0.061 0.000 1.162 122 G CA 1.940 47.081 45.100 0.068 0.000 0.777 122 G HN 0.287 8.442 8.290 -0.051 0.104 0.539 123 C N 1.479 120.774 119.300 -0.008 0.000 2.448 123 C HA -0.272 4.085 4.460 -0.171 0.000 0.280 123 C C 1.451 176.351 174.990 -0.150 0.000 1.398 123 C CA 3.873 62.798 59.018 -0.156 0.000 1.774 123 C CB -0.606 26.947 27.740 -0.311 0.000 1.888 123 C HN -0.336 7.913 8.230 0.032 0.000 0.519 124 A N -0.933 121.802 122.820 -0.141 0.000 2.238 124 A HA 0.138 4.270 4.320 -0.313 0.000 0.208 124 A C -0.524 176.998 177.584 -0.103 0.000 1.177 124 A CA 1.335 53.247 52.037 -0.210 0.000 0.804 124 A CB -0.340 18.576 19.000 -0.140 0.000 0.823 124 A HN -0.330 7.618 8.150 -0.107 0.138 0.482 125 V N -10.555 109.334 119.914 -0.041 0.000 3.380 125 V HA 0.219 4.357 4.120 0.030 0.000 0.307 125 V C -1.679 174.435 176.094 0.033 0.000 1.434 125 V CA -0.262 62.042 62.300 0.006 0.000 1.075 125 V CB -0.065 31.751 31.823 -0.012 0.000 0.954 125 V HN -0.641 7.324 8.190 -0.047 0.197 0.444 126 N N -0.054 118.671 118.700 0.042 0.000 2.377 126 N HA 0.169 4.949 4.740 0.067 0.000 0.259 126 N C -1.462 174.142 175.510 0.156 0.000 1.332 126 N CA 0.118 53.215 53.050 0.079 0.000 0.877 126 N CB 1.687 40.212 38.487 0.064 0.000 1.299 126 N HN -0.635 7.591 8.380 0.019 0.165 0.501 127 C N -3.631 115.750 119.300 0.134 0.000 2.967 127 C HA 0.295 4.955 4.460 0.334 0.000 0.372 127 C C 0.094 175.173 174.990 0.149 0.000 1.455 127 C CA -3.667 55.464 59.018 0.188 0.000 1.638 127 C CB 3.341 31.137 27.740 0.095 0.000 2.096 127 C HN -0.767 7.512 8.230 0.082 0.000 0.466 128 E N 0.417 120.709 120.200 0.153 0.000 2.028 128 E HA -0.319 4.098 4.350 0.112 0.000 0.190 128 E C 1.694 178.362 176.600 0.114 0.000 0.984 128 E CA 2.577 59.051 56.400 0.123 0.000 0.800 128 E CB -0.381 29.390 29.700 0.120 0.000 0.758 128 E HN 0.576 9.037 8.360 0.168 0.000 0.448 129 K N -0.918 119.559 120.400 0.128 0.000 2.486 129 K HA -0.184 4.216 4.320 0.134 0.000 0.194 129 K C 1.512 178.262 176.600 0.250 0.000 1.033 129 K CA 1.232 57.620 56.287 0.169 0.000 1.004 129 K CB -0.551 32.065 32.500 0.193 0.000 0.798 129 K HN 0.309 8.631 8.250 0.119 0.000 0.495 130 K N -0.072 120.433 120.400 0.175 0.000 2.117 130 K HA -0.448 4.115 4.320 0.092 -0.188 0.215 130 K C 1.893 178.631 176.600 0.230 0.000 1.053 130 K CA 3.049 59.431 56.287 0.158 0.000 0.935 130 K CB -1.521 31.034 32.500 0.091 0.000 0.719 130 K HN 0.077 8.212 8.250 0.128 0.193 0.460 131 Q N -1.214 118.685 119.800 0.165 0.000 2.077 131 Q HA -0.383 4.029 4.340 0.120 0.000 0.206 131 Q C 2.473 178.558 176.000 0.141 0.000 0.989 131 Q CA 3.005 58.887 55.803 0.132 0.000 0.853 131 Q CB -0.451 28.340 28.738 0.089 0.000 0.907 131 Q HN -0.240 8.106 8.270 0.138 0.006 0.418 132 E N -2.637 117.649 120.200 0.144 0.000 2.219 132 E HA -0.367 3.989 4.350 0.010 0.000 0.198 132 E C 1.660 178.244 176.600 -0.027 0.000 0.998 132 E CA 2.261 58.683 56.400 0.037 0.000 0.818 132 E CB -0.478 29.215 29.700 -0.010 0.000 0.741 132 E HN 0.121 8.482 8.360 0.166 0.098 0.477 133 H N -2.268 116.867 119.070 0.107 0.000 2.388 133 H HA -0.082 4.546 4.556 0.120 0.000 0.304 133 H C 2.837 178.282 175.328 0.195 0.000 1.049 133 H CA 2.191 58.347 56.048 0.180 0.000 1.371 133 H CB 0.958 30.909 29.762 0.315 0.000 1.436 133 H HN -0.291 8.073 8.280 0.432 0.176 0.544 134 I N 0.541 121.283 120.570 0.287 0.000 2.229 134 I HA -0.578 3.703 4.170 0.186 0.000 0.250 134 I C 1.109 177.312 176.117 0.143 0.000 1.096 134 I CA 3.698 65.108 61.300 0.183 0.000 1.358 134 I CB -0.620 37.454 38.000 0.123 0.000 1.047 134 I HN 0.454 8.842 8.210 0.296 0.000 0.422 135 K N -1.269 119.198 120.400 0.110 0.000 2.097 135 K HA -0.403 3.955 4.320 0.063 0.000 0.205 135 K C 2.210 178.851 176.600 0.068 0.000 1.050 135 K CA 3.296 59.623 56.287 0.067 0.000 0.938 135 K CB -0.794 31.726 32.500 0.032 0.000 0.718 135 K HN -0.340 7.961 8.250 0.112 0.016 0.442 136 N N -1.067 117.682 118.700 0.081 0.000 2.364 136 N HA -0.221 4.519 4.740 -0.000 0.000 0.183 136 N C 1.587 177.190 175.510 0.154 0.000 1.022 136 N CA 2.494 55.582 53.050 0.062 0.000 0.883 136 N CB -0.260 38.226 38.487 -0.002 0.000 0.965 136 N HN 0.121 8.426 8.380 0.095 0.132 0.438 137 I N 0.089 120.785 120.570 0.210 0.000 2.296 137 I HA -0.370 3.964 4.170 0.274 0.000 0.242 137 I C 1.676 177.865 176.117 0.119 0.000 1.087 137 I CA 3.372 64.794 61.300 0.203 0.000 1.393 137 I CB 0.235 38.331 38.000 0.160 0.000 1.093 137 I HN -0.641 7.522 8.210 0.202 0.169 0.421 138 M N -2.633 117.021 119.600 0.090 0.000 2.346 138 M HA -0.339 4.178 4.480 0.062 0.000 0.263 138 M C 1.581 177.913 176.300 0.054 0.000 1.064 138 M CA 1.810 57.148 55.300 0.063 0.000 1.083 138 M CB -1.298 31.333 32.600 0.051 0.000 1.399 138 M HN -0.437 7.910 8.290 0.095 0.000 0.435 139 T N -5.591 108.996 114.554 0.054 0.000 2.985 139 T HA -0.142 4.225 4.350 0.028 0.000 0.266 139 T C 0.907 175.633 174.700 0.043 0.000 1.076 139 T CA 1.094 63.216 62.100 0.036 0.000 1.135 139 T CB 0.799 69.677 68.868 0.018 0.000 0.890 139 T HN -0.678 7.552 8.240 0.066 0.050 0.480 140 L N 0.644 121.908 121.223 0.067 0.000 2.394 140 L HA -0.149 4.227 4.340 0.060 0.000 0.229 140 L C -0.216 176.690 176.870 0.060 0.000 1.225 140 L CA -0.146 54.738 54.840 0.073 0.000 0.829 140 L CB 0.475 42.601 42.059 0.112 0.000 1.195 140 L HN -0.598 7.561 8.230 0.086 0.122 0.548 141 E N -0.471 119.765 120.200 0.059 0.000 2.338 141 E HA -0.078 4.298 4.350 0.043 0.000 0.272 141 E C 0.759 177.395 176.600 0.059 0.000 1.029 141 E CA -0.523 55.908 56.400 0.052 0.000 0.872 141 E CB 0.599 30.328 29.700 0.048 0.000 1.015 141 E HN -0.146 8.252 8.360 0.065 0.000 0.417 142 E N 8.595 128.826 120.200 0.052 0.000 2.119 142 E HA -0.478 4.021 4.350 0.058 -0.114 0.221 142 E C 1.754 178.403 176.600 0.081 0.000 1.062 142 E CA 4.117 60.551 56.400 0.057 0.000 0.894 142 E CB -0.150 29.575 29.700 0.042 0.000 0.785 142 E HN 0.645 9.031 8.360 0.043 0.000 0.472 143 S N -1.436 114.311 115.700 0.078 0.000 2.380 143 S HA -0.310 4.239 4.470 0.131 0.000 0.229 143 S C 2.260 176.931 174.600 0.119 0.000 1.043 143 S CA 2.949 61.213 58.200 0.107 0.000 1.038 143 S CB -0.203 63.045 63.200 0.081 0.000 0.872 143 S HN -0.591 7.929 8.310 0.060 -0.174 0.456 144 V N 1.534 121.498 119.914 0.083 0.000 2.270 144 V HA -0.621 3.526 4.120 0.045 0.000 0.245 144 V C 1.446 177.575 176.094 0.059 0.000 1.043 144 V CA 3.973 66.311 62.300 0.065 0.000 1.014 144 V CB -0.155 31.713 31.823 0.075 0.000 0.645 144 V HN -0.153 7.974 8.190 0.075 0.109 0.447 145 Q N -1.659 118.189 119.800 0.080 0.000 2.197 145 Q HA -0.497 3.883 4.340 0.067 0.000 0.211 145 Q C 2.403 178.451 176.000 0.079 0.000 0.993 145 Q CA 3.535 59.383 55.803 0.075 0.000 0.883 145 Q CB -0.339 28.446 28.738 0.079 0.000 0.916 145 Q HN 0.326 8.535 8.270 0.082 0.111 0.418 146 H N 0.126 119.205 119.070 0.015 0.000 2.253 146 H HA -0.301 4.257 4.556 0.003 0.000 0.296 146 H C 1.790 177.116 175.328 -0.003 0.000 1.067 146 H CA 3.263 59.315 56.048 0.006 0.000 1.245 146 H CB -0.408 29.359 29.762 0.008 0.000 1.364 146 H HN -0.469 7.905 8.280 0.190 0.020 0.494 147 V N -0.236 119.325 119.914 -0.588 0.000 2.282 147 V HA -0.593 3.042 4.120 -0.810 0.000 0.249 147 V C 2.113 178.052 176.094 -0.258 0.000 1.057 147 V CA 4.656 66.628 62.300 -0.546 0.000 1.032 147 V CB -0.112 31.523 31.823 -0.314 0.000 0.645 147 V HN -0.860 7.126 8.190 -0.341 0.000 0.447 148 V N -1.442 118.380 119.914 -0.154 0.000 2.392 148 V HA -0.474 3.528 4.120 -0.197 0.000 0.249 148 V C 1.768 177.768 176.094 -0.157 0.000 1.059 148 V CA 4.631 66.837 62.300 -0.156 0.000 1.051 148 V CB -0.323 31.444 31.823 -0.094 0.000 0.658 148 V HN 0.071 8.194 8.190 -0.112 0.000 0.455 149 M N -2.126 117.422 119.600 -0.086 0.000 2.288 149 M HA -0.180 4.264 4.480 -0.059 0.000 0.266 149 M C 2.249 178.523 176.300 -0.042 0.000 1.072 149 M CA 2.798 58.072 55.300 -0.043 0.000 1.132 149 M CB -0.656 31.957 32.600 0.022 0.000 1.386 149 M HN 0.117 8.153 8.290 -0.065 0.216 0.432 150 T N 2.015 116.534 114.554 -0.058 0.000 2.708 150 T HA -0.400 3.957 4.350 0.012 0.000 0.266 150 T C 1.491 176.152 174.700 -0.065 0.000 1.037 150 T CA 4.911 66.986 62.100 -0.041 0.000 1.146 150 T CB -0.109 68.711 68.868 -0.080 0.000 0.865 150 T HN 0.319 8.304 8.240 -0.102 0.194 0.435 151 A N 1.388 124.144 122.820 -0.107 0.000 1.896 151 A HA -0.382 3.885 4.320 -0.088 0.000 0.220 151 A C 1.871 179.406 177.584 -0.082 0.000 1.206 151 A CA 3.220 55.194 52.037 -0.105 0.000 0.647 151 A CB -0.925 17.984 19.000 -0.151 0.000 0.828 151 A HN -0.269 7.798 8.150 -0.138 0.000 0.455 152 I N -2.319 118.198 120.570 -0.088 0.000 2.113 152 I HA -0.622 3.520 4.170 -0.046 0.000 0.242 152 I C 1.951 178.053 176.117 -0.025 0.000 1.064 152 I CA 4.601 65.869 61.300 -0.053 0.000 1.320 152 I CB -0.305 37.665 38.000 -0.050 0.000 1.028 152 I HN -0.494 7.648 8.210 -0.113 0.000 0.406 153 Q N -2.869 116.918 119.800 -0.022 0.000 2.096 153 Q HA -0.402 3.935 4.340 -0.005 0.000 0.204 153 Q C 2.874 178.864 176.000 -0.017 0.000 0.982 153 Q CA 2.870 58.667 55.803 -0.011 0.000 0.850 153 Q CB -1.158 27.579 28.738 -0.001 0.000 0.901 153 Q HN -0.365 7.889 8.270 -0.027 0.000 0.422 154 E N 0.778 120.962 120.200 -0.027 0.000 2.204 154 E HA -0.240 4.094 4.350 -0.026 0.000 0.194 154 E C 2.448 179.022 176.600 -0.044 0.000 0.989 154 E CA 2.694 59.074 56.400 -0.033 0.000 0.824 154 E CB -0.322 29.355 29.700 -0.039 0.000 0.756 154 E HN -0.224 8.032 8.360 -0.032 0.085 0.477 155 L N -2.392 118.806 121.223 -0.042 0.000 2.217 155 L HA -0.204 4.079 4.340 -0.094 0.000 0.211 155 L C 2.143 178.993 176.870 -0.034 0.000 1.107 155 L CA 2.655 57.465 54.840 -0.051 0.000 0.783 155 L CB 0.069 42.125 42.059 -0.005 0.000 0.919 155 L HN 0.044 8.099 8.230 -0.035 0.154 0.442 156 M N -4.081 115.513 119.600 -0.011 0.000 2.435 156 M HA -0.131 4.354 4.480 0.009 0.000 0.265 156 M C 1.180 177.468 176.300 -0.020 0.000 1.104 156 M CA 1.505 56.803 55.300 -0.003 0.000 1.140 156 M CB -0.083 32.521 32.600 0.006 0.000 1.372 156 M HN -0.652 7.491 8.290 -0.011 0.140 0.456 157 S N -1.000 114.685 115.700 -0.025 0.000 2.362 157 S HA -0.213 4.244 4.470 -0.023 0.000 0.221 157 S C 1.509 176.086 174.600 -0.038 0.000 1.032 157 S CA 2.608 60.791 58.200 -0.027 0.000 0.973 157 S CB 0.323 63.510 63.200 -0.022 0.000 0.849 157 S HN -0.387 7.818 8.310 -0.025 0.090 0.465 158 K N -1.836 118.534 120.400 -0.050 0.000 2.097 158 K HA -0.102 4.188 4.320 -0.050 0.000 0.205 158 K C 0.488 177.042 176.600 -0.077 0.000 1.050 158 K CA 0.513 56.763 56.287 -0.062 0.000 0.938 158 K CB 0.169 32.624 32.500 -0.075 0.000 0.718 158 K HN -0.384 7.836 8.250 -0.050 0.000 0.442 159 S N -0.335 115.312 115.700 -0.087 0.000 2.542 159 S HA -0.349 4.216 4.470 -0.137 -0.177 0.287 159 S C 0.115 174.669 174.600 -0.078 0.000 1.315 159 S CA 1.605 59.747 58.200 -0.096 0.000 1.037 159 S CB 0.502 63.665 63.200 -0.062 0.000 0.822 159 S HN -0.774 7.474 8.310 -0.080 0.014 0.513 160 G N 1.576 110.320 108.800 -0.093 0.000 2.701 160 G HA2 0.353 4.277 3.960 -0.061 0.000 0.300 160 G HA3 0.353 4.267 3.960 -0.077 0.000 0.300 160 G C -2.685 172.164 174.900 -0.086 0.000 1.410 160 G CA -2.106 42.947 45.100 -0.078 0.000 1.014 160 G HN -0.274 7.944 8.290 -0.120 0.000 0.509 161 P HA 0.233 4.612 4.420 -0.068 0.000 0.273 161 P C -0.961 176.301 177.300 -0.064 0.000 1.250 161 P CA -0.803 62.259 63.100 -0.063 0.000 0.793 161 P CB 1.781 33.453 31.700 -0.047 0.000 1.011 162 S N -0.940 114.725 115.700 -0.058 0.000 2.541 162 S HA -0.029 4.411 4.470 -0.050 0.000 0.219 162 S C -0.220 174.360 174.600 -0.034 0.000 1.025 162 S CA 1.074 59.245 58.200 -0.048 0.000 0.917 162 S CB 0.072 63.243 63.200 -0.048 0.000 0.859 162 S HN 0.333 8.609 8.310 -0.057 0.000 0.584 163 S N -0.352 115.329 115.700 -0.032 0.000 2.543 163 S HA 0.584 5.040 4.470 -0.024 0.000 0.273 163 S C -0.343 174.241 174.600 -0.026 0.000 1.152 163 S CA -0.319 57.866 58.200 -0.026 0.000 0.910 163 S CB 1.920 65.108 63.200 -0.020 0.000 1.105 163 S HN 0.255 8.543 8.310 -0.037 0.000 0.465 164 G N 0.000 108.786 108.800 -0.023 0.000 5.446 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 164 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 164 G HN 0.000 8.277 8.290 -0.021 0.000 0.925