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 2khs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 T N -1.643 112.888 114.554 -0.039 0.000 12.892 2 T HA -0.394 3.937 4.350 -0.031 0.000 0.418 2 T C -0.021 174.657 174.700 -0.036 0.000 1.450 2 T CA 1.796 63.874 62.100 -0.036 0.000 2.382 2 T CB -0.582 68.261 68.868 -0.041 0.000 2.816 2 T HN 0.215 8.434 8.240 -0.034 0.000 0.702 3 S N 1.373 117.048 115.700 -0.042 0.000 2.632 3 S HA 0.135 4.585 4.470 -0.033 0.000 0.271 3 S C 0.408 174.985 174.600 -0.039 0.000 1.260 3 S CA -0.402 57.775 58.200 -0.039 0.000 1.010 3 S CB 1.321 64.493 63.200 -0.046 0.000 0.965 3 S HN -0.195 8.001 8.310 -0.049 0.084 0.534 4 T N 3.602 118.136 114.554 -0.033 0.000 2.896 4 T HA -0.135 4.197 4.350 -0.030 0.000 0.263 4 T C -0.419 174.259 174.700 -0.038 0.000 1.050 4 T CA 1.734 63.815 62.100 -0.030 0.000 1.140 4 T CB 0.276 69.131 68.868 -0.023 0.000 0.877 4 T HN 0.126 8.348 8.240 -0.030 0.000 0.457 5 K N 2.449 122.823 120.400 -0.044 0.000 2.312 5 K HA 0.048 4.336 4.320 -0.054 0.000 0.287 5 K C -1.133 175.416 176.600 -0.086 0.000 1.062 5 K CA -0.529 55.721 56.287 -0.061 0.000 0.934 5 K CB 0.593 33.056 32.500 -0.062 0.000 1.027 5 K HN -0.280 7.947 8.250 -0.040 0.000 0.478 6 K N 5.759 126.101 120.400 -0.096 0.000 2.258 6 K HA -0.004 4.254 4.320 -0.103 0.000 0.284 6 K C 0.003 176.495 176.600 -0.180 0.000 1.051 6 K CA -0.453 55.766 56.287 -0.112 0.000 0.923 6 K CB 0.605 33.053 32.500 -0.088 0.000 1.046 6 K HN 0.260 8.462 8.250 -0.081 0.000 0.474 7 L N 3.604 124.724 121.223 -0.173 0.000 2.474 7 L HA -0.040 4.082 4.340 -0.364 0.000 0.259 7 L C 0.045 176.810 176.870 -0.175 0.000 1.232 7 L CA -0.393 54.318 54.840 -0.214 0.000 0.821 7 L CB 0.598 42.608 42.059 -0.080 0.000 1.108 7 L HN 0.286 8.436 8.230 -0.132 0.000 0.495 8 H N 0.665 119.782 119.070 0.077 0.000 2.782 8 H HA 0.056 4.642 4.556 0.050 0.000 0.285 8 H C -1.320 174.058 175.328 0.083 0.000 1.093 8 H CA 0.041 56.147 56.048 0.097 0.000 1.410 8 H CB -0.015 29.841 29.762 0.157 0.000 1.439 8 H HN 0.373 8.616 8.280 -0.063 0.000 0.469 9 K N 6.926 127.387 120.400 0.102 0.000 2.292 9 K HA 0.505 4.943 4.320 -0.115 -0.187 0.257 9 K C -0.805 175.801 176.600 0.010 0.000 0.940 9 K CA -1.635 54.628 56.287 -0.040 0.000 0.811 9 K CB 2.855 35.252 32.500 -0.171 0.000 1.120 9 K HN 0.170 8.479 8.250 0.098 0.000 0.428 10 E N 5.336 125.533 120.200 -0.005 0.000 2.340 10 E HA 0.529 4.902 4.350 0.038 0.000 0.273 10 E C -3.079 173.530 176.600 0.015 0.000 0.891 10 E CA -3.140 53.292 56.400 0.053 0.000 0.757 10 E CB 1.656 31.457 29.700 0.168 0.000 1.231 10 E HN 0.831 9.130 8.360 -0.101 0.000 0.439 11 P HA 0.247 4.822 4.420 -0.006 -0.159 0.272 11 P C -1.666 175.674 177.300 0.066 0.000 1.223 11 P CA -0.360 62.754 63.100 0.023 0.000 0.784 11 P CB 0.444 32.159 31.700 0.024 0.000 0.923 12 A N 0.309 123.158 122.820 0.048 0.000 2.569 12 A HA 0.440 4.911 4.320 0.146 -0.063 0.290 12 A C -1.600 176.026 177.584 0.071 0.000 1.136 12 A CA -1.478 50.615 52.037 0.094 0.000 0.710 12 A CB 4.055 23.103 19.000 0.080 0.000 1.303 12 A HN 0.629 8.790 8.150 0.017 0.000 0.413 13 T N 2.083 116.695 114.554 0.097 0.000 2.795 13 T HA 0.167 4.550 4.350 0.055 0.000 0.282 13 T C -0.577 174.175 174.700 0.085 0.000 0.980 13 T CA -0.214 61.931 62.100 0.075 0.000 1.012 13 T CB 1.612 70.523 68.868 0.073 0.000 0.936 13 T HN 0.636 8.835 8.240 0.135 0.122 0.457 14 L N 7.861 129.122 121.223 0.062 0.000 2.313 14 L HA -0.003 4.386 4.340 0.082 0.000 0.282 14 L C -1.123 175.788 176.870 0.069 0.000 1.092 14 L CA 0.457 55.336 54.840 0.065 0.000 0.831 14 L CB 0.653 42.737 42.059 0.042 0.000 1.159 14 L HN 0.541 8.800 8.230 0.047 0.000 0.442 15 I N 7.216 127.838 120.570 0.086 0.000 2.685 15 I HA -0.114 4.092 4.170 0.061 0.000 0.251 15 I C -0.163 175.991 176.117 0.061 0.000 1.102 15 I CA 1.572 62.916 61.300 0.073 0.000 1.442 15 I CB 0.800 38.851 38.000 0.085 0.000 1.194 15 I HN 0.984 9.260 8.210 0.110 0.000 0.448 16 K N -3.590 116.852 120.400 0.069 0.000 2.587 16 K HA 0.271 4.620 4.320 0.047 0.000 0.276 16 K C -2.814 173.825 176.600 0.065 0.000 0.956 16 K CA -0.722 55.599 56.287 0.057 0.000 0.857 16 K CB 2.868 35.397 32.500 0.049 0.000 1.431 16 K HN -0.533 7.769 8.250 0.088 0.000 0.420 17 A N 2.750 125.602 122.820 0.054 0.000 2.277 17 A HA 0.357 4.719 4.320 0.069 0.000 0.318 17 A C -1.025 176.591 177.584 0.054 0.000 1.339 17 A CA -1.362 50.710 52.037 0.057 0.000 0.875 17 A CB 0.472 19.501 19.000 0.049 0.000 1.158 17 A HN 0.533 8.710 8.150 0.045 0.000 0.514 18 I N 2.850 123.455 120.570 0.057 0.000 2.260 18 I HA -0.222 3.973 4.170 0.042 0.000 0.237 18 I C 0.522 176.668 176.117 0.048 0.000 1.075 18 I CA 2.986 64.314 61.300 0.048 0.000 1.376 18 I CB 0.560 38.587 38.000 0.045 0.000 1.107 18 I HN -0.151 8.098 8.210 0.066 0.000 0.420 19 D N -1.896 118.536 120.400 0.053 0.000 2.616 19 D HA 0.214 4.884 4.640 0.050 0.000 0.260 19 D C 0.470 176.810 176.300 0.067 0.000 1.158 19 D CA -0.921 53.111 54.000 0.054 0.000 1.085 19 D CB 2.634 43.462 40.800 0.046 0.000 1.222 19 D HN 0.206 8.501 8.370 0.058 0.111 0.626 20 G N -2.439 106.402 108.800 0.069 0.000 3.639 20 G HA2 -0.031 4.037 3.960 0.105 0.000 0.279 20 G HA3 -0.031 3.970 3.960 0.084 0.010 0.279 20 G C -1.389 173.553 174.900 0.071 0.000 1.312 20 G CA -0.030 45.120 45.100 0.085 0.000 1.355 20 G HN 0.377 8.703 8.290 0.060 0.000 0.595 21 D N -2.360 118.079 120.400 0.065 0.000 1.874 21 D HA -0.027 4.644 4.640 0.051 0.000 0.411 21 D C -1.079 175.262 176.300 0.069 0.000 1.282 21 D CA 0.900 54.934 54.000 0.057 0.000 1.161 21 D CB 0.683 41.511 40.800 0.048 0.000 2.504 21 D HN -0.680 7.621 8.370 0.068 0.110 0.334 22 T N 4.235 118.830 114.554 0.069 0.000 2.727 22 T HA 0.591 5.234 4.350 0.096 -0.236 0.295 22 T C -0.560 174.193 174.700 0.089 0.000 0.915 22 T CA 0.771 62.919 62.100 0.079 0.000 1.066 22 T CB -0.658 68.245 68.868 0.058 0.000 0.891 22 T HN -0.321 7.955 8.240 0.060 0.000 0.516 23 V N 0.236 120.225 119.914 0.125 0.000 3.102 23 V HA 0.539 4.796 4.120 0.100 -0.078 0.312 23 V C -2.824 173.382 176.094 0.187 0.000 1.135 23 V CA -3.074 59.304 62.300 0.131 0.000 1.022 23 V CB 3.549 35.441 31.823 0.116 0.000 1.056 23 V HN 1.075 9.250 8.190 0.158 0.110 0.436 24 K N 2.052 122.554 120.400 0.170 0.000 2.394 24 K HA 0.636 5.266 4.320 0.236 -0.168 0.260 24 K C -1.886 174.865 176.600 0.252 0.000 0.967 24 K CA -1.298 55.109 56.287 0.200 0.000 0.855 24 K CB 2.413 34.984 32.500 0.118 0.000 1.101 24 K HN 0.809 9.029 8.250 0.132 0.109 0.433 25 L N 4.802 126.286 121.223 0.435 0.000 2.323 25 L HA 0.767 5.367 4.340 0.239 -0.117 0.265 25 L C -1.756 175.397 176.870 0.471 0.000 1.012 25 L CA -1.224 53.848 54.840 0.386 0.000 0.820 25 L CB 4.719 46.920 42.059 0.236 0.000 1.334 25 L HN 0.725 9.338 8.230 0.638 0.000 0.427 26 M N 1.751 121.549 119.600 0.331 0.000 2.046 26 M HA 0.641 5.456 4.480 0.302 -0.154 0.309 26 M C -2.028 174.447 176.300 0.292 0.000 0.935 26 M CA -1.373 54.092 55.300 0.275 0.000 0.915 26 M CB 2.194 34.878 32.600 0.140 0.000 1.474 26 M HN 0.952 9.274 8.290 0.242 0.113 0.415 27 Y N 3.453 123.882 120.300 0.216 0.000 2.331 27 Y HA 0.476 5.100 4.550 0.124 0.000 0.338 27 Y C -0.344 175.637 175.900 0.135 0.000 0.976 27 Y CA -3.398 54.809 58.100 0.178 0.000 1.137 27 Y CB 0.316 38.934 38.460 0.263 0.000 1.172 27 Y HN 0.749 9.240 8.280 0.483 0.078 0.478 28 K N 6.533 126.960 120.400 0.046 0.000 3.088 28 K HA -0.438 3.890 4.320 0.012 0.000 0.273 28 K C -0.528 176.013 176.600 -0.097 0.000 1.111 28 K CA 0.890 57.159 56.287 -0.031 0.000 0.803 28 K CB -1.830 30.655 32.500 -0.027 0.000 1.226 28 K HN 0.993 9.317 8.250 0.122 0.000 0.485 29 G N -5.610 103.144 108.800 -0.076 0.000 2.157 29 G HA2 -0.371 3.572 3.960 -0.028 0.000 0.239 29 G HA3 -0.371 3.550 3.960 -0.064 0.000 0.239 29 G C -0.301 174.529 174.900 -0.116 0.000 0.982 29 G CA -0.142 44.916 45.100 -0.069 0.000 0.650 29 G HN 0.164 8.398 8.290 -0.028 0.039 0.527 30 Q N 0.465 120.124 119.800 -0.235 0.000 2.431 30 Q HA 0.459 4.705 4.340 -0.156 0.000 0.249 30 Q C -2.487 173.488 176.000 -0.042 0.000 1.025 30 Q CA -3.421 52.225 55.803 -0.261 0.000 0.835 30 Q CB 0.506 28.860 28.738 -0.640 0.000 1.207 30 Q HN -0.222 7.662 8.270 -0.318 0.195 0.490 31 P HA 0.251 4.965 4.420 0.178 -0.187 0.281 31 P C -1.174 176.173 177.300 0.078 0.000 1.286 31 P CA -0.321 62.839 63.100 0.101 0.000 0.772 31 P CB 0.424 32.158 31.700 0.057 0.000 0.862 32 M N 4.424 124.080 119.600 0.093 0.000 2.501 32 M HA 0.294 4.714 4.480 -0.099 0.000 0.293 32 M C -1.504 174.654 176.300 -0.236 0.000 1.192 32 M CA -1.966 53.239 55.300 -0.158 0.000 0.886 32 M CB 4.832 37.185 32.600 -0.412 0.000 1.710 32 M HN 1.010 9.346 8.290 0.252 0.105 0.457 33 T N 4.705 119.137 114.554 -0.204 0.000 2.729 33 T HA 0.281 4.805 4.350 0.037 -0.151 0.296 33 T C -0.371 174.216 174.700 -0.188 0.000 0.928 33 T CA 1.126 63.173 62.100 -0.089 0.000 1.045 33 T CB -0.186 68.670 68.868 -0.019 0.000 0.902 33 T HN 0.691 8.830 8.240 -0.169 0.000 0.500 34 F N 7.774 127.764 119.950 0.067 0.000 2.440 34 F HA 0.417 5.146 4.527 0.058 -0.168 0.328 34 F C -1.062 174.757 175.800 0.032 0.000 1.070 34 F CA -0.809 57.222 58.000 0.051 0.000 1.011 34 F CB 3.065 42.090 39.000 0.043 0.000 1.226 34 F HN 1.267 9.647 8.300 0.309 0.106 0.491 35 R N -1.119 119.515 120.500 0.223 0.000 2.837 35 R HA 0.728 5.277 4.340 0.112 -0.141 0.271 35 R C -1.688 174.651 176.300 0.064 0.000 0.993 35 R CA -2.105 54.066 56.100 0.118 0.000 0.931 35 R CB 5.033 35.383 30.300 0.083 0.000 1.206 35 R HN 0.565 8.987 8.270 0.254 0.000 0.474 36 L N 2.383 123.612 121.223 0.011 0.000 2.278 36 L HA 0.651 5.191 4.340 -0.116 -0.270 0.287 36 L C -0.178 176.611 176.870 -0.136 0.000 1.072 36 L CA -1.163 53.634 54.840 -0.072 0.000 0.819 36 L CB 0.162 42.199 42.059 -0.036 0.000 1.176 36 L HN 0.743 9.412 8.230 0.026 -0.422 0.435 37 L N 4.925 125.943 121.223 -0.341 0.000 2.525 37 L HA -0.266 3.963 4.340 -0.185 0.000 0.278 37 L C 0.452 177.212 176.870 -0.183 0.000 1.218 37 L CA 1.811 56.419 54.840 -0.387 0.000 0.878 37 L CB 0.262 41.843 42.059 -0.797 0.000 1.127 37 L HN 0.072 7.918 8.230 -0.448 0.116 0.492 38 L N -4.646 116.562 121.223 -0.026 0.000 4.759 38 L HA -0.354 4.182 4.340 0.055 -0.163 0.419 38 L C -0.795 176.105 176.870 0.050 0.000 1.093 38 L CA 0.934 55.809 54.840 0.059 0.000 1.037 38 L CB -1.838 40.310 42.059 0.149 0.000 2.095 38 L HN 0.189 8.401 8.230 -0.031 0.000 0.739 39 V N -1.885 118.044 119.914 0.025 0.000 2.735 39 V HA 0.519 4.819 4.120 0.035 -0.159 0.310 39 V C -0.825 175.288 176.094 0.033 0.000 1.061 39 V CA -2.221 60.096 62.300 0.028 0.000 0.913 39 V CB 2.347 34.181 31.823 0.018 0.000 1.005 39 V HN -0.497 7.636 8.190 -0.000 0.057 0.428 40 D N 4.897 125.320 120.400 0.037 0.000 2.479 40 D HA 0.351 5.083 4.640 0.041 -0.067 0.246 40 D C -0.622 175.699 176.300 0.035 0.000 1.336 40 D CA -0.435 53.590 54.000 0.042 0.000 0.967 40 D CB 2.383 43.216 40.800 0.054 0.000 1.275 40 D HN 0.543 8.933 8.370 0.034 0.000 0.577 41 T N 6.290 120.864 114.554 0.034 0.000 3.272 41 T HA 0.568 4.936 4.350 0.030 0.000 0.247 41 T C -1.597 173.125 174.700 0.036 0.000 0.990 41 T CA 1.715 63.834 62.100 0.033 0.000 1.213 41 T CB -1.172 67.714 68.868 0.030 0.000 1.124 41 T HN -0.010 8.430 8.240 0.036 -0.179 0.401 42 P HA -0.125 4.314 4.420 0.031 0.000 0.210 42 P C -0.954 176.356 177.300 0.017 0.000 1.192 42 P CA 1.660 64.777 63.100 0.028 0.000 0.913 42 P CB 0.165 31.881 31.700 0.028 0.000 0.774 43 E N -2.486 117.723 120.200 0.014 0.000 2.146 43 E HA 0.057 4.404 4.350 -0.004 0.000 0.282 43 E C -0.864 175.744 176.600 0.014 0.000 0.989 43 E CA -1.146 55.257 56.400 0.005 0.000 0.799 43 E CB 0.268 29.967 29.700 -0.002 0.000 1.088 43 E HN -0.095 8.276 8.360 0.019 0.000 0.397 44 T N 5.813 120.371 114.554 0.007 0.000 2.868 44 T HA 0.013 4.381 4.350 0.030 0.000 0.292 44 T C 1.077 175.796 174.700 0.033 0.000 1.028 44 T CA 0.136 62.247 62.100 0.019 0.000 1.059 44 T CB 0.905 69.775 68.868 0.003 0.000 0.991 44 T HN 0.243 8.478 8.240 -0.008 0.000 0.531 45 K N 2.000 122.432 120.400 0.054 0.000 2.103 45 K HA -0.239 4.118 4.320 0.063 0.000 0.207 45 K C -0.072 176.610 176.600 0.137 0.000 1.048 45 K CA 2.511 58.843 56.287 0.075 0.000 0.930 45 K CB 0.321 32.861 32.500 0.066 0.000 0.716 45 K HN 0.631 8.913 8.250 0.052 0.000 0.444 46 H N -2.737 116.335 119.070 0.002 0.000 3.343 46 H HA 0.202 4.756 4.556 -0.004 0.000 0.330 46 H C -3.060 172.268 175.328 -0.000 0.000 1.405 46 H CA -1.451 54.596 56.048 -0.002 0.000 1.622 46 H CB 1.867 31.626 29.762 -0.005 0.000 2.184 46 H HN -0.334 8.015 8.280 0.113 -0.001 0.433 47 P HA -0.031 4.502 4.420 -0.061 -0.149 0.257 47 P C -0.620 176.594 177.300 -0.144 0.000 1.227 47 P CA 0.301 63.313 63.100 -0.147 0.000 0.981 47 P CB -0.494 31.113 31.700 -0.154 0.000 1.044 48 K N 3.809 124.196 120.400 -0.022 0.000 2.098 48 K HA -0.171 4.174 4.320 0.043 0.000 0.203 48 K C 0.874 177.476 176.600 0.004 0.000 1.051 48 K CA 1.909 58.213 56.287 0.028 0.000 0.957 48 K CB 0.156 32.702 32.500 0.076 0.000 0.738 48 K HN 0.449 9.225 8.250 0.007 -0.522 0.447 49 K N -2.400 117.999 120.400 -0.001 0.000 2.418 49 K HA 0.046 4.366 4.320 -0.001 0.000 0.195 49 K C 1.364 177.943 176.600 -0.036 0.000 1.035 49 K CA -0.269 56.014 56.287 -0.006 0.000 1.003 49 K CB 0.381 32.888 32.500 0.012 0.000 0.793 49 K HN -0.430 8.091 8.250 0.007 -0.268 0.494 50 G N -1.301 107.466 108.800 -0.055 0.000 5.045 50 G HA2 -0.363 3.542 3.960 -0.091 0.000 0.229 50 G HA3 -0.363 3.553 3.960 -0.073 0.000 0.229 50 G C 0.341 175.185 174.900 -0.093 0.000 1.440 50 G CA 1.142 46.195 45.100 -0.077 0.000 0.936 50 G HN 0.042 8.204 8.290 -0.053 0.096 0.690 51 V N 4.998 124.842 119.914 -0.118 0.000 3.273 51 V HA -0.012 3.979 4.120 -0.216 0.000 0.379 51 V C -0.721 175.264 176.094 -0.182 0.000 1.256 51 V CA 0.308 62.477 62.300 -0.218 0.000 1.455 51 V CB -1.965 29.680 31.823 -0.297 0.000 1.247 51 V HN -0.401 7.678 8.190 -0.099 0.051 0.469 52 E N 1.300 121.471 120.200 -0.048 0.000 2.447 52 E HA -0.048 4.382 4.350 0.133 0.000 0.195 52 E C 0.401 177.073 176.600 0.120 0.000 1.028 52 E CA 1.189 57.627 56.400 0.063 0.000 0.876 52 E CB 0.368 30.085 29.700 0.029 0.000 0.885 52 E HN -0.128 8.057 8.360 -0.064 0.137 0.500 53 K N -2.030 118.404 120.400 0.056 0.000 2.166 53 K HA -0.037 4.337 4.320 0.090 0.000 0.201 53 K C -0.001 176.702 176.600 0.171 0.000 1.052 53 K CA 0.849 57.183 56.287 0.079 0.000 0.969 53 K CB 0.403 32.914 32.500 0.018 0.000 0.761 53 K HN -0.775 7.405 8.250 -0.022 0.056 0.459 54 Y N -2.801 117.481 120.300 -0.030 0.000 3.825 54 Y HA -0.330 4.203 4.550 -0.028 0.000 0.221 54 Y C 1.393 177.278 175.900 -0.025 0.000 1.195 54 Y CA -0.197 57.883 58.100 -0.034 0.000 1.699 54 Y CB -1.810 36.618 38.460 -0.053 0.000 1.531 54 Y HN -0.006 8.210 8.280 -0.107 0.000 0.640 55 G N 0.215 109.049 108.800 0.057 0.000 2.574 55 G HA2 -0.406 3.586 3.960 0.054 0.000 0.220 55 G HA3 -0.406 3.565 3.960 0.019 0.000 0.220 55 G C -0.530 174.401 174.900 0.051 0.000 1.173 55 G CA 2.208 47.334 45.100 0.044 0.000 0.772 55 G HN 0.658 8.927 8.290 0.013 0.029 0.585 56 P HA -0.241 4.201 4.420 0.037 0.000 0.215 56 P C 1.564 178.909 177.300 0.074 0.000 1.163 56 P CA 2.556 65.681 63.100 0.043 0.000 0.894 56 P CB -0.043 31.671 31.700 0.023 0.000 0.791 57 E N -1.921 118.337 120.200 0.098 0.000 2.046 57 E HA -0.245 4.179 4.350 0.123 0.000 0.190 57 E C 1.830 178.509 176.600 0.132 0.000 0.982 57 E CA 2.440 58.912 56.400 0.119 0.000 0.800 57 E CB -0.615 29.158 29.700 0.121 0.000 0.756 57 E HN -0.503 7.919 8.360 0.103 0.000 0.449 58 A N -0.480 122.396 122.820 0.093 0.000 1.892 58 A HA -0.386 3.949 4.320 0.025 0.000 0.218 58 A C 2.251 179.921 177.584 0.142 0.000 1.188 58 A CA 3.513 55.598 52.037 0.080 0.000 0.631 58 A CB -0.568 18.462 19.000 0.050 0.000 0.822 58 A HN 0.181 8.391 8.150 0.100 0.000 0.447 59 S N -1.752 114.012 115.700 0.108 0.000 2.402 59 S HA -0.198 4.450 4.470 0.096 -0.121 0.229 59 S C 1.963 176.625 174.600 0.104 0.000 1.021 59 S CA 3.175 61.432 58.200 0.095 0.000 0.974 59 S CB -0.131 63.109 63.200 0.065 0.000 0.800 59 S HN 0.263 8.628 8.310 0.090 0.000 0.484 60 A N 2.250 125.140 122.820 0.117 0.000 1.929 60 A HA -0.262 4.101 4.320 0.072 0.000 0.216 60 A C 1.299 178.962 177.584 0.131 0.000 1.176 60 A CA 2.683 54.784 52.037 0.105 0.000 0.628 60 A CB -0.524 18.536 19.000 0.100 0.000 0.816 60 A HN -0.737 7.484 8.150 0.118 0.000 0.444 61 F N -0.896 119.065 119.950 0.018 0.000 2.134 61 F HA -0.406 4.126 4.527 0.009 0.000 0.299 61 F C 1.546 177.350 175.800 0.006 0.000 1.097 61 F CA 4.037 62.044 58.000 0.011 0.000 1.264 61 F CB 0.506 39.511 39.000 0.009 0.000 1.001 61 F HN 0.369 8.650 8.300 0.307 0.202 0.479 62 T N -1.984 112.684 114.554 0.190 0.000 2.746 62 T HA -0.502 3.887 4.350 0.065 0.000 0.267 62 T C 2.108 176.809 174.700 0.002 0.000 1.039 62 T CA 4.056 66.206 62.100 0.083 0.000 1.142 62 T CB -0.282 68.648 68.868 0.103 0.000 0.866 62 T HN -0.070 8.320 8.240 0.249 0.000 0.444 63 K N 1.387 121.797 120.400 0.017 0.000 2.103 63 K HA -0.375 3.948 4.320 0.005 0.000 0.207 63 K C 2.500 179.075 176.600 -0.042 0.000 1.048 63 K CA 3.272 59.558 56.287 -0.001 0.000 0.930 63 K CB -0.278 32.231 32.500 0.015 0.000 0.716 63 K HN -0.737 7.544 8.250 0.052 0.000 0.444 64 K N -0.796 119.552 120.400 -0.086 0.000 2.009 64 K HA -0.342 3.925 4.320 -0.088 0.000 0.210 64 K C 2.845 179.355 176.600 -0.150 0.000 1.049 64 K CA 2.894 59.100 56.287 -0.135 0.000 0.929 64 K CB -0.221 32.142 32.500 -0.229 0.000 0.714 64 K HN -0.402 7.696 8.250 -0.077 0.105 0.440 65 M N -2.594 116.884 119.600 -0.203 0.000 2.175 65 M HA -0.271 4.111 4.480 -0.163 0.000 0.264 65 M C 2.046 178.295 176.300 -0.085 0.000 1.063 65 M CA 2.964 58.166 55.300 -0.163 0.000 1.119 65 M CB -0.156 32.329 32.600 -0.191 0.000 1.377 65 M HN -0.657 7.477 8.290 -0.260 0.000 0.415 66 V N -6.707 113.172 119.914 -0.059 0.000 2.535 66 V HA -0.161 3.942 4.120 -0.028 0.000 0.246 66 V C 2.014 178.096 176.094 -0.020 0.000 1.045 66 V CA 2.654 64.937 62.300 -0.028 0.000 1.058 66 V CB -0.504 31.314 31.823 -0.009 0.000 0.689 66 V HN -0.076 8.075 8.190 -0.064 0.000 0.461 67 E N -1.017 119.169 120.200 -0.023 0.000 2.285 67 E HA -0.226 4.121 4.350 -0.005 0.000 0.194 67 E C 0.835 177.424 176.600 -0.019 0.000 0.997 67 E CA 2.318 58.709 56.400 -0.014 0.000 0.845 67 E CB -0.099 29.595 29.700 -0.009 0.000 0.782 67 E HN 0.002 8.237 8.360 -0.031 0.107 0.491 68 N N -2.580 116.101 118.700 -0.032 0.000 2.467 68 N HA -0.057 4.669 4.740 -0.024 0.000 0.184 68 N C -1.024 174.472 175.510 -0.024 0.000 1.106 68 N CA 0.584 53.616 53.050 -0.031 0.000 0.892 68 N CB 0.973 39.433 38.487 -0.046 0.000 0.969 68 N HN -0.731 7.600 8.380 -0.044 0.023 0.454 69 A N -0.671 122.136 122.820 -0.021 0.000 2.327 69 A HA 0.130 4.441 4.320 -0.014 0.000 0.283 69 A C -0.310 177.270 177.584 -0.006 0.000 1.127 69 A CA -0.189 51.840 52.037 -0.013 0.000 0.810 69 A CB 1.138 20.131 19.000 -0.011 0.000 1.066 69 A HN -0.792 7.155 8.150 -0.023 0.189 0.492 70 K N 2.019 122.417 120.400 -0.003 0.000 2.166 70 K HA -0.133 4.188 4.320 0.001 0.000 0.201 70 K C 0.037 176.639 176.600 0.003 0.000 1.052 70 K CA 1.303 57.590 56.287 0.000 0.000 0.969 70 K CB 0.387 32.886 32.500 -0.001 0.000 0.761 70 K HN 0.372 8.619 8.250 -0.005 0.000 0.459 71 K N -0.537 119.865 120.400 0.003 0.000 2.394 71 K HA 0.207 4.530 4.320 0.005 0.000 0.260 71 K C -2.078 174.527 176.600 0.008 0.000 0.967 71 K CA -0.719 55.571 56.287 0.004 0.000 0.855 71 K CB 1.297 33.797 32.500 0.001 0.000 1.101 71 K HN -0.137 8.114 8.250 0.002 0.000 0.433 72 I N 6.147 126.721 120.570 0.006 0.000 2.389 72 I HA 0.595 4.955 4.170 0.014 -0.182 0.288 72 I C -1.183 174.929 176.117 -0.009 0.000 0.999 72 I CA -1.138 60.164 61.300 0.004 0.000 1.129 72 I CB 2.352 40.352 38.000 -0.001 0.000 1.288 72 I HN 0.739 8.953 8.210 0.007 0.000 0.444 73 E N 7.295 127.494 120.200 -0.002 0.000 2.199 73 E HA 0.459 4.884 4.350 -0.054 -0.108 0.269 73 E C -1.094 175.459 176.600 -0.079 0.000 0.899 73 E CA -1.844 54.533 56.400 -0.039 0.000 0.772 73 E CB 3.032 32.702 29.700 -0.051 0.000 1.155 73 E HN 0.942 9.218 8.360 0.038 0.106 0.408 74 V N -0.105 119.676 119.914 -0.222 0.000 2.357 74 V HA 0.712 4.802 4.120 -0.349 -0.179 0.284 74 V C -1.627 174.086 176.094 -0.636 0.000 1.018 74 V CA -2.257 59.755 62.300 -0.479 0.000 0.841 74 V CB 1.185 32.545 31.823 -0.772 0.000 0.991 74 V HN 0.965 8.938 8.190 -0.189 0.104 0.437 75 E N 7.211 127.150 120.200 -0.434 0.000 2.171 75 E HA 0.642 4.938 4.350 -0.361 -0.162 0.271 75 E C -1.462 174.971 176.600 -0.279 0.000 0.916 75 E CA -2.395 53.833 56.400 -0.286 0.000 0.774 75 E CB 3.706 33.429 29.700 0.038 0.000 1.128 75 E HN 0.717 8.854 8.360 -0.194 0.107 0.403 76 F N 5.010 125.074 119.950 0.190 0.000 2.458 76 F HA 0.354 4.973 4.527 0.154 0.000 0.330 76 F C -0.665 175.269 175.800 0.224 0.000 1.082 76 F CA -0.562 57.543 58.000 0.175 0.000 0.995 76 F CB 1.928 40.989 39.000 0.102 0.000 1.170 76 F HN 0.453 8.789 8.300 0.061 0.000 0.478 77 D N 0.966 121.619 120.400 0.422 0.000 2.539 77 D HA 0.057 4.863 4.640 0.277 0.000 0.276 77 D C -0.009 176.414 176.300 0.205 0.000 1.206 77 D CA -1.515 52.679 54.000 0.324 0.000 1.081 77 D CB 2.531 43.559 40.800 0.381 0.000 1.142 77 D HN 0.345 8.948 8.370 0.387 0.000 0.595 78 K N 0.464 120.948 120.400 0.140 0.000 2.486 78 K HA -0.038 4.340 4.320 0.095 0.000 0.194 78 K C 1.263 177.914 176.600 0.085 0.000 1.033 78 K CA 1.147 57.491 56.287 0.094 0.000 1.004 78 K CB -0.278 32.258 32.500 0.061 0.000 0.798 78 K HN 0.318 8.650 8.250 0.137 0.000 0.495 79 G N 0.899 109.758 108.800 0.098 0.000 2.752 79 G HA2 -0.134 3.862 3.960 0.061 0.000 0.209 79 G HA3 -0.134 3.871 3.960 0.075 0.000 0.209 79 G C -0.417 174.520 174.900 0.061 0.000 1.392 79 G CA 0.885 46.030 45.100 0.074 0.000 0.873 79 G HN -0.101 8.207 8.290 0.125 0.057 0.586 80 Q N -2.632 117.205 119.800 0.062 0.000 2.462 80 Q HA 0.233 4.586 4.340 0.023 0.000 0.285 80 Q C -0.916 175.109 176.000 0.042 0.000 1.035 80 Q CA -0.705 55.117 55.803 0.031 0.000 0.799 80 Q CB 2.662 31.401 28.738 0.002 0.000 1.452 80 Q HN -0.568 7.747 8.270 0.076 0.000 0.404 81 R N -0.137 120.331 120.500 -0.053 0.000 2.112 81 R HA -0.080 4.241 4.340 -0.032 0.000 0.216 81 R C -0.948 175.301 176.300 -0.084 0.000 1.080 81 R CA 1.778 57.762 56.100 -0.192 0.000 0.996 81 R CB 1.147 31.093 30.300 -0.591 0.000 0.902 81 R HN 0.308 8.532 8.270 -0.076 0.000 0.449 82 T N -5.997 108.511 114.554 -0.075 0.000 2.900 82 T HA 0.297 4.620 4.350 -0.046 0.000 0.295 82 T C -1.416 173.251 174.700 -0.056 0.000 1.044 82 T CA -2.465 59.599 62.100 -0.060 0.000 0.995 82 T CB 2.517 71.344 68.868 -0.068 0.000 1.072 82 T HN -0.678 7.516 8.240 -0.077 0.000 0.473 83 D N 3.163 123.524 120.400 -0.064 0.000 2.272 83 D HA 0.200 4.770 4.640 -0.116 0.000 0.247 83 D C -0.125 176.079 176.300 -0.160 0.000 0.990 83 D CA -2.066 51.866 54.000 -0.113 0.000 0.931 83 D CB 2.934 43.678 40.800 -0.094 0.000 1.195 83 D HN 0.404 8.741 8.370 -0.055 0.000 0.477 84 K N 3.232 123.465 120.400 -0.277 0.000 2.281 84 K HA -0.250 3.981 4.320 -0.148 0.000 0.203 84 K C 0.655 177.143 176.600 -0.186 0.000 1.046 84 K CA 2.155 58.285 56.287 -0.261 0.000 0.938 84 K CB -0.041 32.267 32.500 -0.320 0.000 0.737 84 K HN 0.459 8.514 8.250 -0.325 0.000 0.458 85 Y N -3.197 117.094 120.300 -0.015 0.000 2.578 85 Y HA -0.104 4.438 4.550 -0.013 0.000 0.297 85 Y C 0.393 176.277 175.900 -0.028 0.000 1.176 85 Y CA -0.616 57.474 58.100 -0.017 0.000 1.315 85 Y CB -0.356 38.096 38.460 -0.013 0.000 1.031 85 Y HN -0.240 8.111 8.280 -0.451 -0.342 0.524 86 G N -1.054 107.778 108.800 0.054 0.000 2.137 86 G HA2 -0.457 3.491 3.960 -0.020 0.000 0.237 86 G HA3 -0.457 3.514 3.960 0.018 0.000 0.237 86 G C -1.865 173.018 174.900 -0.029 0.000 1.002 86 G CA 0.026 45.129 45.100 0.006 0.000 0.702 86 G HN 0.039 8.130 8.290 -0.003 0.198 0.515 87 R N -1.840 118.649 120.500 -0.018 0.000 2.637 87 R HA 0.812 5.167 4.340 -0.149 -0.104 0.291 87 R C -0.658 175.577 176.300 -0.108 0.000 0.963 87 R CA -2.820 53.240 56.100 -0.067 0.000 0.901 87 R CB 1.017 31.332 30.300 0.025 0.000 1.160 87 R HN -0.995 7.251 8.270 0.017 0.033 0.457 88 G N 0.645 109.287 108.800 -0.263 0.000 2.476 88 G HA2 0.654 4.686 3.960 -0.066 0.000 0.286 88 G HA3 0.654 4.328 3.960 -0.477 0.000 0.286 88 G C -2.255 172.767 174.900 0.205 0.000 1.177 88 G CA -1.362 43.659 45.100 -0.132 0.000 0.870 88 G HN 0.726 8.640 8.290 -0.424 0.122 0.528 89 L N 1.123 122.520 121.223 0.290 0.000 2.345 89 L HA 0.597 5.165 4.340 0.141 -0.143 0.274 89 L C -1.943 175.073 176.870 0.244 0.000 0.999 89 L CA -0.855 54.103 54.840 0.197 0.000 0.849 89 L CB 0.746 42.862 42.059 0.096 0.000 1.220 89 L HN 0.378 8.686 8.230 0.298 0.101 0.422 90 A N 1.728 124.576 122.820 0.047 0.000 2.602 90 A HA 0.628 4.953 4.320 -0.152 -0.096 0.290 90 A C -2.166 175.189 177.584 -0.382 0.000 1.114 90 A CA -1.273 50.650 52.037 -0.190 0.000 0.683 90 A CB 4.116 22.889 19.000 -0.379 0.000 1.281 90 A HN 0.447 8.613 8.150 0.027 0.000 0.416 91 Y N -2.047 118.165 120.300 -0.147 0.000 2.331 91 Y HA 0.185 4.774 4.550 -0.132 -0.118 0.338 91 Y C -1.143 174.661 175.900 -0.160 0.000 0.992 91 Y CA -1.027 56.992 58.100 -0.135 0.000 1.121 91 Y CB 2.089 40.509 38.460 -0.067 0.000 1.184 91 Y HN 0.640 8.755 8.280 -0.091 0.111 0.469 92 I N 2.776 123.303 120.570 -0.073 0.000 2.336 92 I HA 0.595 4.969 4.170 -0.020 -0.216 0.292 92 I C -0.996 175.054 176.117 -0.112 0.000 0.991 92 I CA -1.229 60.029 61.300 -0.070 0.000 1.227 92 I CB 1.902 39.846 38.000 -0.093 0.000 1.366 92 I HN 0.210 8.630 8.210 -0.088 -0.263 0.466 93 Y N 6.725 126.984 120.300 -0.068 0.000 2.352 93 Y HA 0.515 5.256 4.550 -0.035 -0.213 0.339 93 Y C -1.362 174.507 175.900 -0.053 0.000 0.992 93 Y CA -2.267 55.802 58.100 -0.052 0.000 1.100 93 Y CB 2.778 41.202 38.460 -0.060 0.000 1.192 93 Y HN 0.918 9.236 8.280 0.243 0.108 0.458 94 A N 2.875 125.749 122.820 0.089 0.000 2.273 94 A HA 0.593 5.092 4.320 0.034 -0.158 0.320 94 A C -0.341 177.272 177.584 0.049 0.000 1.358 94 A CA -2.386 49.675 52.037 0.040 0.000 0.910 94 A CB 0.450 19.448 19.000 -0.004 0.000 1.159 94 A HN 1.092 9.165 8.150 0.059 0.112 0.526 95 D N 2.498 122.922 120.400 0.040 0.000 2.860 95 D HA -0.439 4.209 4.640 0.013 0.000 0.229 95 D C 0.051 176.374 176.300 0.039 0.000 1.169 95 D CA 0.976 54.991 54.000 0.025 0.000 0.737 95 D CB -1.921 38.885 40.800 0.009 0.000 1.080 95 D HN 0.822 9.109 8.370 0.033 0.103 0.424 96 G N -6.020 102.837 108.800 0.096 0.000 2.201 96 G HA2 -0.396 3.633 3.960 0.115 0.000 0.212 96 G HA3 -0.396 3.600 3.960 0.059 0.000 0.212 96 G C -0.531 174.510 174.900 0.235 0.000 0.994 96 G CA -0.386 44.796 45.100 0.137 0.000 0.644 96 G HN 0.068 8.391 8.290 0.136 0.049 0.508 97 K N 3.001 123.487 120.400 0.143 0.000 2.285 97 K HA 0.161 4.516 4.320 0.058 0.000 0.286 97 K C -1.049 175.533 176.600 -0.030 0.000 1.072 97 K CA -1.025 55.297 56.287 0.058 0.000 0.913 97 K CB 0.406 32.911 32.500 0.009 0.000 1.067 97 K HN 0.168 8.291 8.250 0.106 0.190 0.479 98 M N 7.634 127.128 119.600 -0.176 0.000 2.220 98 M HA -0.074 4.070 4.480 -0.818 -0.154 0.343 98 M C 0.523 176.679 176.300 -0.239 0.000 1.470 98 M CA 0.915 55.903 55.300 -0.520 0.000 1.161 98 M CB 0.190 32.378 32.600 -0.687 0.000 1.737 98 M HN 0.774 9.014 8.290 -0.083 0.000 0.464 99 V N 8.180 127.980 119.914 -0.190 0.000 2.490 99 V HA -0.600 3.499 4.120 -0.035 0.000 0.250 99 V C 1.277 177.360 176.094 -0.018 0.000 1.061 99 V CA 4.359 66.620 62.300 -0.065 0.000 1.064 99 V CB -0.463 31.334 31.823 -0.044 0.000 0.670 99 V HN 1.106 9.147 8.190 -0.247 0.000 0.461 100 N N -1.462 117.200 118.700 -0.063 0.000 2.149 100 N HA -0.412 4.336 4.740 0.014 0.000 0.188 100 N C 1.453 176.962 175.510 -0.002 0.000 1.019 100 N CA 3.352 56.396 53.050 -0.010 0.000 0.857 100 N CB -0.602 37.905 38.487 0.034 0.000 0.997 100 N HN -0.066 8.219 8.380 -0.133 0.014 0.426 101 E N 0.771 120.949 120.200 -0.037 0.000 2.047 101 E HA -0.302 4.039 4.350 -0.016 0.000 0.191 101 E C 1.547 178.158 176.600 0.019 0.000 0.987 101 E CA 2.848 59.236 56.400 -0.021 0.000 0.799 101 E CB -0.063 29.609 29.700 -0.047 0.000 0.752 101 E HN -0.509 7.665 8.360 -0.090 0.132 0.449 102 A N -0.399 122.456 122.820 0.058 0.000 1.933 102 A HA -0.315 4.082 4.320 0.128 0.000 0.218 102 A C 2.274 179.962 177.584 0.173 0.000 1.175 102 A CA 3.136 55.272 52.037 0.164 0.000 0.628 102 A CB -0.548 18.592 19.000 0.233 0.000 0.814 102 A HN -0.660 7.430 8.150 0.030 0.077 0.444 103 L N -2.557 118.740 121.223 0.124 0.000 1.994 103 L HA -0.426 3.817 4.340 -0.163 0.000 0.208 103 L C 2.029 178.841 176.870 -0.096 0.000 1.071 103 L CA 3.381 58.206 54.840 -0.024 0.000 0.745 103 L CB -0.124 41.947 42.059 0.020 0.000 0.892 103 L HN -0.452 7.842 8.230 0.126 0.011 0.431 104 V N -4.446 115.444 119.914 -0.041 0.000 2.427 104 V HA -0.312 3.939 4.120 -0.063 -0.169 0.248 104 V C 1.956 178.016 176.094 -0.057 0.000 1.051 104 V CA 2.398 64.670 62.300 -0.046 0.000 1.048 104 V CB -0.414 31.399 31.823 -0.015 0.000 0.666 104 V HN -0.670 7.514 8.190 -0.009 0.000 0.456 105 R N -0.767 119.711 120.500 -0.037 0.000 2.189 105 R HA -0.292 4.029 4.340 -0.031 0.000 0.223 105 R C 1.744 178.009 176.300 -0.058 0.000 1.092 105 R CA 2.480 58.562 56.100 -0.031 0.000 0.989 105 R CB -0.028 30.272 30.300 -0.000 0.000 0.876 105 R HN -0.126 8.133 8.270 -0.018 0.000 0.457 106 Q N -2.822 116.913 119.800 -0.109 0.000 2.392 106 Q HA 0.016 4.287 4.340 -0.115 0.000 0.203 106 Q C -0.183 175.671 176.000 -0.244 0.000 0.917 106 Q CA -0.653 55.038 55.803 -0.187 0.000 0.939 106 Q CB 0.364 28.878 28.738 -0.374 0.000 1.063 106 Q HN -0.439 7.628 8.270 -0.112 0.136 0.516 107 G N -1.722 106.955 108.800 -0.205 0.000 2.176 107 G HA2 -0.364 3.566 3.960 -0.155 0.000 0.252 107 G HA3 -0.364 3.464 3.960 -0.219 0.000 0.252 107 G C -0.037 174.684 174.900 -0.298 0.000 1.024 107 G CA 0.728 45.699 45.100 -0.215 0.000 0.755 107 G HN -0.421 7.568 8.290 -0.158 0.206 0.507 108 L N -2.934 118.108 121.223 -0.302 0.000 2.585 108 L HA 0.124 4.255 4.340 -0.349 0.000 0.226 108 L C -1.563 175.220 176.870 -0.145 0.000 1.113 108 L CA 0.027 54.691 54.840 -0.293 0.000 0.876 108 L CB 0.315 42.132 42.059 -0.403 0.000 1.072 108 L HN 0.048 8.084 8.230 -0.287 0.023 0.468 109 A N -5.066 117.687 122.820 -0.111 0.000 2.609 109 A HA 0.286 4.595 4.320 -0.019 0.000 0.291 109 A C -2.116 175.452 177.584 -0.026 0.000 1.096 109 A CA -0.983 51.029 52.037 -0.043 0.000 0.684 109 A CB 2.781 21.765 19.000 -0.026 0.000 1.282 109 A HN -0.883 7.131 8.150 -0.133 0.057 0.412 110 K N -1.043 119.360 120.400 0.006 0.000 2.221 110 K HA 0.430 4.756 4.320 0.010 0.000 0.243 110 K C -1.305 175.318 176.600 0.038 0.000 0.968 110 K CA -1.782 54.519 56.287 0.022 0.000 0.846 110 K CB 2.872 35.396 32.500 0.039 0.000 1.141 110 K HN -0.039 8.221 8.250 0.016 0.000 0.434 111 V N 1.362 121.306 119.914 0.050 0.000 2.637 111 V HA 0.041 4.429 4.120 0.050 -0.237 0.296 111 V C 0.087 176.236 176.094 0.093 0.000 1.046 111 V CA -0.068 62.269 62.300 0.061 0.000 1.066 111 V CB 0.221 32.075 31.823 0.052 0.000 0.968 111 V HN 0.194 8.412 8.190 0.048 0.000 0.483 112 A N 8.099 130.970 122.820 0.086 0.000 2.309 112 A HA 0.115 4.514 4.320 0.132 0.000 0.290 112 A C -1.262 176.408 177.584 0.142 0.000 1.206 112 A CA -0.918 51.187 52.037 0.113 0.000 0.850 112 A CB 0.637 19.686 19.000 0.082 0.000 1.118 112 A HN -0.039 8.042 8.150 0.067 0.110 0.523 113 Y N 5.754 126.094 120.300 0.068 0.000 2.674 113 Y HA -0.236 4.360 4.550 0.078 0.000 0.354 113 Y C -1.274 174.694 175.900 0.113 0.000 1.089 113 Y CA 0.406 58.559 58.100 0.088 0.000 1.444 113 Y CB -0.064 38.457 38.460 0.102 0.000 1.187 113 Y HN 0.245 8.703 8.280 0.296 0.000 0.523 114 V N 9.181 129.095 119.914 -0.001 0.000 2.461 114 V HA -0.016 4.201 4.120 0.162 0.000 0.275 114 V C -1.239 174.867 176.094 0.020 0.000 1.047 114 V CA -0.742 61.594 62.300 0.060 0.000 0.955 114 V CB 0.808 32.646 31.823 0.024 0.000 0.988 114 V HN -0.001 8.122 8.190 -0.112 0.000 0.471 115 Y N 9.185 129.526 120.300 0.067 0.000 2.350 115 Y HA 0.118 4.786 4.550 0.196 0.000 0.340 115 Y C -0.778 175.162 175.900 0.067 0.000 1.006 115 Y CA -0.054 58.135 58.100 0.148 0.000 1.166 115 Y CB 1.004 39.605 38.460 0.234 0.000 1.168 115 Y HN 0.099 8.568 8.280 0.315 0.000 0.502 116 K N 9.161 129.336 120.400 -0.375 0.000 2.449 116 K HA 0.380 4.600 4.320 -0.168 0.000 0.257 116 K C -1.232 175.019 176.600 -0.582 0.000 0.989 116 K CA -3.262 52.829 56.287 -0.327 0.000 0.916 116 K CB -0.608 31.774 32.500 -0.195 0.000 1.136 116 K HN 0.262 8.255 8.250 -0.428 0.000 0.439 117 P HA -0.146 3.924 4.420 -0.583 0.000 0.213 117 P C -0.942 176.227 177.300 -0.219 0.000 1.170 117 P CA 1.926 64.818 63.100 -0.346 0.000 0.898 117 P CB 0.446 32.151 31.700 0.007 0.000 0.787 118 N N -5.785 112.836 118.700 -0.133 0.000 2.529 118 N HA -0.136 4.544 4.740 -0.100 0.000 0.328 118 N C -1.782 173.696 175.510 -0.053 0.000 0.606 118 N CA 1.023 54.018 53.050 -0.090 0.000 1.182 118 N CB 0.011 38.453 38.487 -0.076 0.000 1.946 118 N HN -0.128 8.196 8.380 -0.095 0.000 1.584 119 N N -0.197 118.491 118.700 -0.020 0.000 3.158 119 N HA 0.108 4.842 4.740 -0.009 0.000 0.190 119 N C 0.206 175.736 175.510 0.033 0.000 1.508 119 N CA 1.080 54.132 53.050 0.003 0.000 1.199 119 N CB 0.770 39.263 38.487 0.010 0.000 1.004 119 N HN -0.040 8.332 8.380 -0.013 0.000 0.660 120 T N 0.084 114.675 114.554 0.062 0.000 3.035 120 T HA 0.063 4.457 4.350 0.074 0.000 0.259 120 T C -0.510 174.296 174.700 0.177 0.000 1.078 120 T CA 1.924 64.079 62.100 0.091 0.000 1.132 120 T CB 0.622 69.535 68.868 0.075 0.000 0.900 120 T HN 0.079 8.354 8.240 0.057 0.000 0.480 121 H N 0.000 119.091 119.070 0.035 0.000 2.539 121 H HA 0.000 4.603 4.556 0.079 0.000 0.296 121 H CA 0.000 56.080 56.048 0.053 0.000 1.023 121 H CB 0.000 29.793 29.762 0.052 0.000 1.292 121 H HN 0.000 8.334 8.280 0.135 0.027 0.496