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 1j1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPVLENRRA RHDYEILETY EAGIALKGTE VKSLRAGKVD FTGSFARFED DATA SEQUENCE GELYLENLYI APYEKGSYAN VDPRRKRKLL LHKHELRRLL GKVEQKGLTL DATA SEQUENCE VPLKIYFNER GYAKVLLGLA RGK 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 4.870 127.670 122.820 -0.034 0.000 2.354 2 A HA 0.356 4.653 4.320 -0.038 0.000 0.281 2 A C -1.774 175.750 177.584 -0.101 0.000 1.174 2 A CA -1.144 50.863 52.037 -0.051 0.000 0.828 2 A CB -0.651 18.323 19.000 -0.044 0.000 1.099 2 A HN 0.022 8.154 8.150 -0.030 0.000 0.516 3 P HA 0.035 4.230 4.420 -0.374 0.000 0.280 3 P C -1.402 175.752 177.300 -0.245 0.000 1.244 3 P CA -0.987 61.925 63.100 -0.314 0.000 0.784 3 P CB 1.256 32.712 31.700 -0.407 0.000 0.913 4 V N 4.657 124.430 119.914 -0.236 0.000 2.536 4 V HA -0.327 3.761 4.120 -0.169 -0.069 0.287 4 V C -0.674 175.319 176.094 -0.167 0.000 0.979 4 V CA 0.703 62.912 62.300 -0.151 0.000 1.161 4 V CB -0.359 31.450 31.823 -0.023 0.000 0.915 4 V HN 0.051 8.075 8.190 -0.276 0.000 0.467 5 L N 2.815 123.883 121.223 -0.259 0.000 0.597 5 L HA -0.306 3.766 4.340 -0.446 0.000 0.356 5 L C -1.369 175.378 176.870 -0.204 0.000 1.000 5 L CA 1.031 55.593 54.840 -0.463 0.000 1.223 5 L CB -0.850 40.583 42.059 -1.044 0.000 0.012 5 L HN -0.160 7.932 8.230 -0.229 0.000 0.096 6 E N -0.793 119.340 120.200 -0.112 0.000 2.367 6 E HA 0.214 4.703 4.350 0.232 0.000 0.273 6 E C -1.044 175.790 176.600 0.390 0.000 0.903 6 E CA -2.233 54.273 56.400 0.177 0.000 0.764 6 E CB 3.433 33.197 29.700 0.107 0.000 1.252 6 E HN 0.099 8.299 8.360 -0.267 0.000 0.446 7 N N 2.528 121.426 118.700 0.330 0.000 2.895 7 N HA -0.082 4.880 4.740 0.282 -0.053 0.277 7 N C -0.275 175.341 175.510 0.176 0.000 1.185 7 N CA -0.306 52.892 53.050 0.246 0.000 1.106 7 N CB -1.420 37.154 38.487 0.146 0.000 1.422 7 N HN 0.495 9.039 8.380 0.275 0.000 0.521 8 R N 3.244 123.860 120.500 0.194 0.000 2.075 8 R HA -0.237 4.219 4.340 0.193 0.000 0.226 8 R C 1.634 178.023 176.300 0.148 0.000 1.114 8 R CA 3.098 59.303 56.100 0.174 0.000 0.972 8 R CB 0.373 30.764 30.300 0.150 0.000 0.869 8 R HN -0.440 7.945 8.270 0.252 0.035 0.437 9 R N -0.562 119.991 120.500 0.087 0.000 2.091 9 R HA -0.310 4.050 4.340 0.034 0.000 0.238 9 R C 1.628 177.976 176.300 0.079 0.000 1.136 9 R CA 3.673 59.801 56.100 0.046 0.000 0.959 9 R CB -0.275 30.012 30.300 -0.022 0.000 0.856 9 R HN -0.099 8.225 8.270 0.090 0.000 0.437 10 A N -3.654 119.207 122.820 0.068 0.000 1.911 10 A HA -0.012 4.532 4.320 0.129 -0.146 0.212 10 A C 1.243 178.865 177.584 0.064 0.000 1.189 10 A CA 1.896 53.981 52.037 0.080 0.000 0.639 10 A CB -0.685 18.341 19.000 0.042 0.000 0.839 10 A HN -0.118 8.060 8.150 0.048 0.000 0.449 11 R N -3.252 117.287 120.500 0.064 0.000 2.148 11 R HA -0.266 4.076 4.340 0.004 0.000 0.227 11 R C 1.686 178.015 176.300 0.049 0.000 1.103 11 R CA 2.266 58.387 56.100 0.036 0.000 0.983 11 R CB 0.113 30.435 30.300 0.037 0.000 0.874 11 R HN -0.408 7.905 8.270 0.073 0.000 0.451 12 H N -4.086 114.993 119.070 0.015 0.000 2.418 12 H HA 0.008 4.568 4.556 0.008 0.000 0.300 12 H C 0.643 175.978 175.328 0.013 0.000 1.041 12 H CA 1.649 57.705 56.048 0.014 0.000 1.364 12 H CB 1.327 31.104 29.762 0.024 0.000 1.439 12 H HN -0.219 8.151 8.280 0.194 0.027 0.540 13 D N -3.223 117.307 120.400 0.217 0.000 2.470 13 D HA 0.060 4.796 4.640 0.160 0.000 0.238 13 D C -0.929 175.461 176.300 0.151 0.000 1.054 13 D CA 0.597 54.689 54.000 0.153 0.000 0.896 13 D CB 3.059 43.918 40.800 0.098 0.000 1.118 13 D HN -0.305 8.050 8.370 0.193 0.131 0.497 14 Y N -1.493 118.812 120.300 0.009 0.000 2.588 14 Y HA 0.099 4.644 4.550 -0.009 0.000 0.343 14 Y C -2.417 173.469 175.900 -0.023 0.000 1.065 14 Y CA -1.114 56.977 58.100 -0.015 0.000 1.038 14 Y CB 3.668 42.106 38.460 -0.037 0.000 1.297 14 Y HN -0.506 7.680 8.280 0.160 0.190 0.467 15 E N 3.358 123.012 120.200 -0.910 0.000 2.289 15 E HA 0.064 4.291 4.350 -0.205 0.000 0.278 15 E C -1.538 175.073 176.600 0.018 0.000 1.032 15 E CA -0.534 55.633 56.400 -0.387 0.000 0.854 15 E CB 0.990 30.407 29.700 -0.472 0.000 1.046 15 E HN 0.144 7.154 8.360 -2.250 0.000 0.409 16 I N 5.382 125.985 120.570 0.054 0.000 2.352 16 I HA -0.020 4.402 4.170 0.214 -0.124 0.290 16 I C 0.097 176.247 176.117 0.055 0.000 1.036 16 I CA -1.522 59.837 61.300 0.099 0.000 1.336 16 I CB -0.859 37.151 38.000 0.015 0.000 1.407 16 I HN 0.495 8.702 8.210 -0.006 0.000 0.497 17 L N 8.106 129.377 121.223 0.080 0.000 1.950 17 L HA -0.142 4.221 4.340 0.038 0.000 0.210 17 L C -0.170 176.689 176.870 -0.018 0.000 1.079 17 L CA 2.792 57.651 54.840 0.031 0.000 0.754 17 L CB 0.667 42.740 42.059 0.023 0.000 0.889 17 L HN 0.579 8.883 8.230 0.124 0.000 0.433 18 E N -3.453 116.717 120.200 -0.050 0.000 2.183 18 E HA 0.195 4.516 4.350 -0.048 0.000 0.271 18 E C -1.988 174.545 176.600 -0.112 0.000 0.919 18 E CA -1.389 54.971 56.400 -0.067 0.000 0.781 18 E CB 2.411 32.070 29.700 -0.068 0.000 1.140 18 E HN -0.545 7.780 8.360 -0.059 0.000 0.402 19 T N 0.427 114.920 114.554 -0.102 0.000 2.901 19 T HA 0.218 4.421 4.350 -0.317 -0.044 0.293 19 T C -1.900 172.747 174.700 -0.088 0.000 1.084 19 T CA -2.731 59.261 62.100 -0.179 0.000 1.008 19 T CB 2.595 71.388 68.868 -0.124 0.000 1.170 19 T HN 0.069 8.273 8.240 -0.059 0.000 0.509 20 Y N -5.462 114.827 120.300 -0.019 0.000 2.588 20 Y HA 0.400 4.951 4.550 0.002 0.000 0.343 20 Y C -2.394 173.503 175.900 -0.005 0.000 1.065 20 Y CA -2.700 55.397 58.100 -0.005 0.000 1.038 20 Y CB 1.962 40.423 38.460 0.001 0.000 1.297 20 Y HN -0.691 7.389 8.280 -0.484 -0.091 0.467 21 E N 2.143 122.542 120.200 0.331 0.000 2.102 21 E HA 0.567 5.222 4.350 0.193 -0.189 0.263 21 E C -1.469 175.193 176.600 0.103 0.000 0.894 21 E CA -1.741 54.775 56.400 0.194 0.000 0.746 21 E CB 1.762 31.532 29.700 0.117 0.000 1.129 21 E HN 0.305 8.831 8.360 0.275 0.000 0.416 22 A N 5.122 127.982 122.820 0.067 0.000 2.288 22 A HA 0.443 4.669 4.320 -0.179 -0.013 0.328 22 A C -1.765 175.722 177.584 -0.161 0.000 1.123 22 A CA -1.765 50.204 52.037 -0.113 0.000 0.861 22 A CB 3.176 22.081 19.000 -0.159 0.000 1.272 22 A HN 0.431 8.680 8.150 0.164 0.000 0.490 23 G N -1.752 106.885 108.800 -0.271 0.000 2.744 23 G HA2 0.486 4.452 3.960 -0.375 0.000 0.309 23 G HA3 0.486 4.145 3.960 -0.502 0.000 0.309 23 G C -2.009 172.685 174.900 -0.344 0.000 1.328 23 G CA -0.500 44.369 45.100 -0.386 0.000 1.034 23 G HN 0.091 8.204 8.290 -0.295 0.000 0.518 24 I N 4.966 125.337 120.570 -0.331 0.000 2.304 24 I HA 0.018 4.100 4.170 -0.147 0.000 0.291 24 I C -1.107 174.832 176.117 -0.296 0.000 1.018 24 I CA -2.467 58.694 61.300 -0.230 0.000 1.260 24 I CB -0.287 37.661 38.000 -0.087 0.000 1.390 24 I HN -0.036 7.861 8.210 -0.361 0.097 0.475 25 A N 8.095 130.837 122.820 -0.130 0.000 2.286 25 A HA 0.171 4.446 4.320 -0.108 -0.020 0.286 25 A C -1.306 176.381 177.584 0.171 0.000 1.097 25 A CA -0.900 51.114 52.037 -0.038 0.000 0.821 25 A CB 1.777 20.763 19.000 -0.023 0.000 1.076 25 A HN 0.076 8.164 8.150 -0.103 0.000 0.490 26 L N -5.838 115.522 121.223 0.229 0.000 2.341 26 L HA 0.552 5.351 4.340 0.311 -0.273 0.267 26 L C -0.254 176.707 176.870 0.152 0.000 1.009 26 L CA -1.745 53.271 54.840 0.295 0.000 0.819 26 L CB 1.967 44.286 42.059 0.434 0.000 1.323 26 L HN 0.097 8.423 8.230 0.159 0.000 0.425 27 K N -0.037 120.428 120.400 0.109 0.000 2.273 27 K HA -0.035 4.325 4.320 0.067 0.000 0.240 27 K C 1.603 178.242 176.600 0.064 0.000 1.056 27 K CA -0.058 56.271 56.287 0.070 0.000 0.910 27 K CB 1.676 34.205 32.500 0.048 0.000 1.196 27 K HN -0.397 8.097 8.250 0.105 -0.181 0.509 28 G N -2.199 106.629 108.800 0.046 0.000 2.402 28 G HA2 -0.170 3.820 3.960 0.049 0.000 0.216 28 G HA3 -0.170 3.809 3.960 0.032 0.000 0.216 28 G C 1.162 176.081 174.900 0.031 0.000 1.162 28 G CA 2.302 47.426 45.100 0.040 0.000 0.777 28 G HN 0.331 8.645 8.290 0.040 0.000 0.539 29 T N -3.194 111.372 114.554 0.020 0.000 3.100 29 T HA -0.135 4.217 4.350 0.004 0.000 0.253 29 T C 1.216 175.913 174.700 -0.005 0.000 1.118 29 T CA 1.104 63.208 62.100 0.005 0.000 1.058 29 T CB -0.716 68.152 68.868 -0.001 0.000 0.953 29 T HN -0.150 8.102 8.240 0.021 0.000 0.515 30 E N 0.879 121.083 120.200 0.005 0.000 2.160 30 E HA -0.256 4.061 4.350 -0.056 0.000 0.195 30 E C 1.864 178.432 176.600 -0.054 0.000 0.991 30 E CA 3.481 59.865 56.400 -0.027 0.000 0.810 30 E CB -0.630 29.081 29.700 0.018 0.000 0.742 30 E HN 0.505 8.706 8.360 0.025 0.174 0.466 31 V N -0.868 119.051 119.914 0.008 0.000 2.515 31 V HA -0.410 3.717 4.120 0.012 0.000 0.250 31 V C 1.816 177.892 176.094 -0.030 0.000 1.058 31 V CA 3.719 66.028 62.300 0.015 0.000 1.064 31 V CB -0.002 31.860 31.823 0.065 0.000 0.675 31 V HN -0.598 7.596 8.190 0.035 0.017 0.461 32 K N 0.019 120.401 120.400 -0.031 0.000 2.031 32 K HA -0.292 4.007 4.320 -0.036 0.000 0.205 32 K C 2.552 179.114 176.600 -0.064 0.000 1.049 32 K CA 3.438 59.700 56.287 -0.041 0.000 0.939 32 K CB -0.215 32.263 32.500 -0.036 0.000 0.717 32 K HN -0.331 7.803 8.250 -0.020 0.104 0.438 33 S N 0.443 116.100 115.700 -0.073 0.000 2.387 33 S HA -0.316 4.118 4.470 -0.060 0.000 0.226 33 S C 1.187 175.696 174.600 -0.151 0.000 1.026 33 S CA 3.150 61.299 58.200 -0.085 0.000 0.972 33 S CB 0.185 63.343 63.200 -0.069 0.000 0.814 33 S HN -0.637 7.636 8.310 -0.062 0.000 0.477 34 L N -0.220 120.866 121.223 -0.228 0.000 2.023 34 L HA -0.151 3.913 4.340 -0.459 0.000 0.205 34 L C 2.140 178.826 176.870 -0.307 0.000 1.073 34 L CA 2.059 56.633 54.840 -0.443 0.000 0.745 34 L CB -1.082 40.480 42.059 -0.829 0.000 0.900 34 L HN 0.661 8.662 8.230 -0.185 0.118 0.435 35 R N -1.249 119.149 120.500 -0.171 0.000 2.189 35 R HA -0.232 4.055 4.340 -0.089 0.000 0.218 35 R C 0.495 176.739 176.300 -0.094 0.000 1.074 35 R CA 2.280 58.325 56.100 -0.092 0.000 0.991 35 R CB 0.174 30.455 30.300 -0.032 0.000 0.883 35 R HN -0.091 7.968 8.270 -0.142 0.126 0.457 36 A N -2.914 119.851 122.820 -0.092 0.000 2.574 36 A HA 0.249 4.536 4.320 -0.056 0.000 0.283 36 A C -1.051 176.497 177.584 -0.060 0.000 1.270 36 A CA -1.229 50.770 52.037 -0.063 0.000 0.945 36 A CB 0.990 19.960 19.000 -0.050 0.000 1.127 36 A HN -0.351 7.590 8.150 -0.105 0.145 0.522 37 G N -2.070 106.665 108.800 -0.108 0.000 2.410 37 G HA2 0.269 4.123 3.960 -0.056 0.000 0.330 37 G HA3 0.269 4.196 3.960 -0.149 -0.056 0.330 37 G C -2.794 172.035 174.900 -0.119 0.000 1.142 37 G CA -0.811 44.225 45.100 -0.107 0.000 0.902 37 G HN -0.639 7.374 8.290 -0.144 0.191 0.491 38 K N 1.484 121.828 120.400 -0.094 0.000 2.450 38 K HA 0.409 4.638 4.320 -0.150 0.000 0.257 38 K C -1.912 174.619 176.600 -0.115 0.000 0.953 38 K CA -1.059 55.160 56.287 -0.113 0.000 0.844 38 K CB 2.919 35.376 32.500 -0.072 0.000 1.103 38 K HN 0.018 8.121 8.250 -0.065 0.108 0.429 39 V N 5.109 124.907 119.914 -0.193 0.000 2.919 39 V HA 0.391 4.620 4.120 -0.014 -0.117 0.316 39 V C -1.662 174.394 176.094 -0.064 0.000 1.077 39 V CA -3.137 59.092 62.300 -0.118 0.000 0.977 39 V CB 3.491 35.189 31.823 -0.208 0.000 1.039 39 V HN 0.337 8.349 8.190 -0.296 0.000 0.441 40 D N 6.158 126.608 120.400 0.084 0.000 2.365 40 D HA 0.063 4.742 4.640 0.065 0.000 0.237 40 D C -1.166 175.330 176.300 0.328 0.000 1.190 40 D CA -0.527 53.542 54.000 0.115 0.000 0.867 40 D CB -0.163 40.670 40.800 0.056 0.000 1.050 40 D HN -0.268 8.176 8.370 0.124 0.000 0.491 41 F N 5.470 125.421 119.950 0.002 0.000 2.371 41 F HA 0.217 4.746 4.527 0.003 0.000 0.363 41 F C -0.870 174.918 175.800 -0.020 0.000 1.122 41 F CA -1.781 56.221 58.000 0.003 0.000 1.129 41 F CB 0.622 39.640 39.000 0.029 0.000 1.173 41 F HN -0.315 8.133 8.300 0.246 0.000 0.489 42 T N 4.339 118.926 114.554 0.055 0.000 3.105 42 T HA -0.052 4.246 4.350 -0.086 0.000 0.347 42 T C -1.235 173.428 174.700 -0.061 0.000 1.732 42 T CA 0.581 62.663 62.100 -0.031 0.000 0.997 42 T CB 1.237 70.108 68.868 0.006 0.000 1.960 42 T HN -0.088 8.157 8.240 0.008 0.000 0.531 43 G N 1.946 110.682 108.800 -0.108 0.000 2.337 43 G HA2 -0.378 3.525 3.960 -0.095 0.000 0.290 43 G HA3 -0.378 3.590 3.960 0.013 0.000 0.290 43 G C -0.625 174.272 174.900 -0.006 0.000 1.003 43 G CA 1.018 46.086 45.100 -0.054 0.000 0.825 43 G HN 0.154 8.364 8.290 -0.133 0.000 0.509 44 S N -2.526 113.056 115.700 -0.196 0.000 2.718 44 S HA 0.125 4.823 4.470 0.134 -0.147 0.300 44 S C -1.799 172.625 174.600 -0.294 0.000 1.117 44 S CA -1.646 56.513 58.200 -0.067 0.000 1.002 44 S CB 2.548 65.678 63.200 -0.117 0.000 1.092 44 S HN -0.522 7.587 8.310 -0.282 0.033 0.542 45 F N -2.626 117.303 119.950 -0.036 0.000 2.631 45 F HA 0.703 5.480 4.527 -0.003 -0.252 0.308 45 F C -1.024 174.816 175.800 0.066 0.000 1.097 45 F CA -1.426 56.581 58.000 0.012 0.000 0.952 45 F CB 4.955 43.973 39.000 0.029 0.000 1.307 45 F HN -0.296 8.242 8.300 0.293 -0.061 0.450 46 A N 0.219 123.206 122.820 0.278 0.000 2.435 46 A HA 0.867 5.503 4.320 0.268 -0.155 0.304 46 A C -2.184 175.595 177.584 0.325 0.000 1.064 46 A CA -1.767 50.434 52.037 0.274 0.000 0.727 46 A CB 3.702 22.863 19.000 0.269 0.000 1.284 46 A HN 0.083 8.391 8.150 0.264 0.000 0.415 47 R N 1.865 122.558 120.500 0.322 0.000 2.532 47 R HA 0.436 5.001 4.340 0.375 0.000 0.295 47 R C -1.749 174.755 176.300 0.341 0.000 0.968 47 R CA -1.376 54.920 56.100 0.326 0.000 0.916 47 R CB 2.986 33.426 30.300 0.234 0.000 1.124 47 R HN 0.271 8.730 8.270 0.316 0.000 0.463 48 F N 2.252 122.294 119.950 0.152 0.000 2.347 48 F HA 0.768 5.473 4.527 0.072 -0.135 0.366 48 F C -0.874 174.992 175.800 0.110 0.000 1.107 48 F CA -3.547 54.517 58.000 0.107 0.000 1.058 48 F CB 0.375 39.430 39.000 0.093 0.000 1.236 48 F HN 0.354 8.932 8.300 0.463 0.000 0.456 49 E N 4.622 124.799 120.200 -0.038 0.000 2.349 49 E HA -0.031 4.153 4.350 -0.276 0.000 0.201 49 E C -1.283 175.325 176.600 0.013 0.000 1.087 49 E CA -1.257 55.092 56.400 -0.085 0.000 1.128 49 E CB 0.160 29.913 29.700 0.089 0.000 1.188 49 E HN -0.163 8.248 8.360 0.086 0.000 0.445 50 D N -2.975 117.499 120.400 0.122 0.000 2.802 50 D HA -0.283 4.482 4.640 0.207 0.000 0.229 50 D C -0.437 175.912 176.300 0.082 0.000 1.203 50 D CA 1.254 55.347 54.000 0.155 0.000 0.712 50 D CB -1.765 39.124 40.800 0.149 0.000 0.973 50 D HN 0.095 8.491 8.370 0.221 0.107 0.407 51 G N -3.364 105.465 108.800 0.049 0.000 3.617 51 G HA2 -0.241 3.729 3.960 0.016 0.000 0.217 51 G HA3 -0.241 3.728 3.960 0.014 0.000 0.217 51 G C -1.904 172.958 174.900 -0.062 0.000 0.967 51 G CA 0.123 45.227 45.100 0.007 0.000 0.878 51 G HN -0.021 8.300 8.290 0.051 0.000 0.439 52 E N -1.064 119.080 120.200 -0.093 0.000 2.293 52 E HA 0.249 4.416 4.350 -0.305 0.000 0.270 52 E C -2.587 173.814 176.600 -0.332 0.000 0.879 52 E CA -1.045 55.175 56.400 -0.300 0.000 0.756 52 E CB 3.698 33.130 29.700 -0.447 0.000 1.208 52 E HN -0.571 7.774 8.360 -0.025 0.000 0.428 53 L N 4.629 125.597 121.223 -0.425 0.000 2.337 53 L HA 0.696 5.213 4.340 -0.092 -0.231 0.269 53 L C -1.634 175.078 176.870 -0.264 0.000 1.018 53 L CA -1.015 53.669 54.840 -0.259 0.000 0.876 53 L CB 1.449 43.310 42.059 -0.330 0.000 1.236 53 L HN 0.037 7.987 8.230 -0.466 0.000 0.436 54 Y N 5.368 125.695 120.300 0.046 0.000 2.299 54 Y HA 0.010 4.592 4.550 0.054 0.000 0.326 54 Y C 0.224 176.190 175.900 0.109 0.000 1.164 54 Y CA -0.480 57.659 58.100 0.065 0.000 1.234 54 Y CB 1.562 40.053 38.460 0.053 0.000 1.219 54 Y HN -0.226 8.149 8.280 0.159 0.000 0.497 55 L N 1.933 123.325 121.223 0.282 0.000 2.490 55 L HA -0.286 4.193 4.340 0.232 0.000 0.274 55 L C -0.212 176.824 176.870 0.276 0.000 1.201 55 L CA 1.965 56.959 54.840 0.257 0.000 0.869 55 L CB 0.304 42.515 42.059 0.254 0.000 1.123 55 L HN 0.503 9.011 8.230 0.280 -0.110 0.484 56 E N 3.709 124.073 120.200 0.273 0.000 2.713 56 E HA 0.074 4.560 4.350 0.226 0.000 0.201 56 E C -0.012 176.758 176.600 0.283 0.000 0.935 56 E CA 1.119 57.672 56.400 0.256 0.000 1.273 56 E CB 2.629 32.475 29.700 0.244 0.000 1.221 56 E HN 0.461 8.977 8.360 0.262 0.000 0.547 57 N N -2.538 116.322 118.700 0.267 0.000 2.282 57 N HA 0.187 4.969 4.740 0.071 0.000 0.240 57 N C -1.028 174.430 175.510 -0.088 0.000 1.182 57 N CA -0.395 52.714 53.050 0.098 0.000 0.874 57 N CB 1.590 40.234 38.487 0.262 0.000 1.126 57 N HN -0.423 8.080 8.380 0.296 0.054 0.516 58 L N 0.834 122.151 121.223 0.158 0.000 2.272 58 L HA 0.127 4.525 4.340 0.096 0.000 0.284 58 L C -1.396 175.746 176.870 0.453 0.000 1.045 58 L CA -0.887 54.079 54.840 0.210 0.000 0.842 58 L CB 0.267 42.486 42.059 0.266 0.000 1.224 58 L HN -0.314 8.087 8.230 0.276 -0.005 0.430 59 Y N 2.616 123.008 120.300 0.154 0.000 2.308 59 Y HA 0.018 4.622 4.550 0.091 0.000 0.329 59 Y C -0.579 175.367 175.900 0.076 0.000 1.111 59 Y CA -2.374 55.784 58.100 0.096 0.000 1.179 59 Y CB 1.272 39.770 38.460 0.063 0.000 1.201 59 Y HN -0.249 8.054 8.280 0.039 0.000 0.483 60 I N 3.577 124.272 120.570 0.209 0.000 2.339 60 I HA 0.133 4.344 4.170 0.068 0.000 0.290 60 I C -1.173 174.966 176.117 0.037 0.000 0.994 60 I CA -1.820 59.532 61.300 0.086 0.000 1.191 60 I CB 0.921 38.951 38.000 0.050 0.000 1.343 60 I HN 0.188 8.506 8.210 0.180 0.000 0.458 61 A N 7.211 130.035 122.820 0.007 0.000 2.409 61 A HA 0.670 4.984 4.320 -0.010 0.000 0.300 61 A C -1.747 175.825 177.584 -0.020 0.000 1.273 61 A CA -3.394 48.636 52.037 -0.012 0.000 0.774 61 A CB 1.470 20.457 19.000 -0.021 0.000 1.144 61 A HN 0.268 8.312 8.150 -0.008 0.101 0.472 62 P HA -0.012 4.412 4.420 0.007 0.000 0.219 62 P C -1.184 176.214 177.300 0.164 0.000 1.154 62 P CA 1.049 64.171 63.100 0.038 0.000 0.826 62 P CB 0.643 32.356 31.700 0.021 0.000 0.795 63 Y N -3.235 117.037 120.300 -0.047 0.000 3.567 63 Y HA 0.056 4.580 4.550 -0.043 0.000 0.197 63 Y C -1.168 174.705 175.900 -0.046 0.000 0.642 63 Y CA -0.204 57.871 58.100 -0.042 0.000 1.147 63 Y CB 0.065 38.505 38.460 -0.034 0.000 1.246 63 Y HN -0.118 8.209 8.280 0.079 0.000 0.668 64 E N 1.244 121.404 120.200 -0.068 0.000 2.354 64 E HA 0.091 4.413 4.350 -0.046 0.000 0.260 64 E C -0.390 176.089 176.600 -0.202 0.000 1.405 64 E CA 0.009 56.346 56.400 -0.104 0.000 1.728 64 E CB -2.165 27.474 29.700 -0.102 0.000 1.471 64 E HN 0.223 8.541 8.360 -0.069 0.000 0.441 65 K N -1.261 118.977 120.400 -0.269 0.000 2.107 65 K HA -0.280 3.886 4.320 -0.255 0.000 0.211 65 K C 1.134 177.606 176.600 -0.214 0.000 1.049 65 K CA 1.919 58.048 56.287 -0.263 0.000 0.927 65 K CB -0.274 32.047 32.500 -0.298 0.000 0.714 65 K HN -0.460 7.489 8.250 -0.345 0.093 0.452 66 G N 0.319 108.986 108.800 -0.221 0.000 2.977 66 G HA2 0.077 3.902 3.960 -0.225 0.000 0.306 66 G HA3 0.077 3.920 3.960 -0.195 0.000 0.306 66 G C -1.125 173.305 174.900 -0.784 0.000 0.885 66 G CA -1.137 43.775 45.100 -0.314 0.000 1.649 66 G HN -0.012 8.169 8.290 -0.171 0.006 0.514 67 S N 2.964 118.316 115.700 -0.579 0.000 2.592 67 S HA -0.030 4.029 4.470 -0.686 0.000 0.271 67 S C -1.144 173.028 174.600 -0.714 0.000 1.326 67 S CA 0.208 58.037 58.200 -0.619 0.000 1.024 67 S CB 1.359 64.400 63.200 -0.266 0.000 0.921 67 S HN -0.576 7.492 8.310 -0.354 0.029 0.527 68 Y N 2.605 122.898 120.300 -0.012 0.000 3.258 68 Y HA 0.142 4.687 4.550 -0.008 0.000 0.311 68 Y C 0.779 176.671 175.900 -0.014 0.000 1.587 68 Y CA -1.126 56.968 58.100 -0.011 0.000 0.925 68 Y CB -0.373 38.081 38.460 -0.010 0.000 1.323 68 Y HN -0.545 7.542 8.280 -0.322 0.000 0.719 69 A N -0.550 122.386 122.820 0.193 0.000 1.948 69 A HA -0.240 4.118 4.320 0.062 0.000 0.220 69 A C -0.104 177.509 177.584 0.048 0.000 1.177 69 A CA 2.415 54.502 52.037 0.084 0.000 0.636 69 A CB -0.389 18.647 19.000 0.060 0.000 0.815 69 A HN 0.055 8.354 8.150 0.249 0.000 0.449 70 N N -2.913 115.825 118.700 0.063 0.000 3.321 70 N HA -0.026 4.701 4.740 -0.023 0.000 0.217 70 N C -1.873 173.652 175.510 0.026 0.000 1.405 70 N CA 0.252 53.308 53.050 0.009 0.000 0.799 70 N CB 0.154 38.634 38.487 -0.011 0.000 1.619 70 N HN -0.454 7.991 8.380 0.123 0.009 0.648 71 V N 0.885 120.803 119.914 0.006 0.000 2.432 71 V HA 0.242 4.408 4.120 0.077 0.000 0.275 71 V C -0.564 175.519 176.094 -0.018 0.000 1.043 71 V CA -0.887 61.427 62.300 0.023 0.000 0.925 71 V CB 0.862 32.672 31.823 -0.021 0.000 0.985 71 V HN -0.068 8.102 8.190 -0.033 0.000 0.466 72 D N 7.384 127.783 120.400 -0.002 0.000 2.308 72 D HA 0.272 4.887 4.640 -0.041 0.000 0.251 72 D C -0.729 175.566 176.300 -0.008 0.000 1.127 72 D CA -2.018 51.972 54.000 -0.017 0.000 0.876 72 D CB 0.430 41.226 40.800 -0.007 0.000 1.176 72 D HN 0.165 8.547 8.370 0.020 0.000 0.446 73 P HA 0.014 4.537 4.420 -0.004 -0.104 0.200 73 P C -0.249 177.048 177.300 -0.006 0.000 1.198 73 P CA 1.017 64.112 63.100 -0.008 0.000 0.892 73 P CB 0.839 32.533 31.700 -0.010 0.000 0.724 74 R N -5.610 114.883 120.500 -0.011 0.000 2.096 74 R HA 0.034 4.372 4.340 -0.003 0.000 0.046 74 R C 0.635 176.927 176.300 -0.014 0.000 0.822 74 R CA 0.534 56.626 56.100 -0.014 0.000 3.157 74 R CB 0.185 30.468 30.300 -0.029 0.000 1.108 74 R HN 0.042 8.305 8.270 -0.011 0.000 0.542 75 R N 0.192 120.675 120.500 -0.028 0.000 2.140 75 R HA -0.273 4.162 4.340 -0.056 -0.129 0.250 75 R C 1.345 177.672 176.300 0.044 0.000 1.150 75 R CA 2.641 58.733 56.100 -0.012 0.000 0.966 75 R CB -0.295 30.010 30.300 0.009 0.000 0.869 75 R HN -0.178 8.070 8.270 -0.037 0.000 0.445 76 K N -5.259 115.167 120.400 0.043 0.000 3.695 76 K HA -0.367 3.974 4.320 0.036 0.000 0.416 76 K C -1.131 175.519 176.600 0.084 0.000 0.459 76 K CA 0.927 57.246 56.287 0.053 0.000 1.825 76 K CB -0.882 31.651 32.500 0.056 0.000 0.891 76 K HN -0.077 8.181 8.250 0.028 0.008 0.469 77 R N -2.912 117.657 120.500 0.116 0.000 4.309 77 R HA -0.293 4.154 4.340 0.178 0.000 0.229 77 R C -1.569 174.832 176.300 0.168 0.000 0.421 77 R CA 0.502 56.697 56.100 0.159 0.000 0.816 77 R CB -0.052 30.345 30.300 0.162 0.000 1.263 77 R HN -0.494 7.734 8.270 0.113 0.110 0.418 78 K N -2.243 118.280 120.400 0.205 0.000 3.196 78 K HA -0.295 4.160 4.320 0.224 0.000 0.259 78 K C -2.068 174.517 176.600 -0.024 0.000 1.221 78 K CA 0.660 57.033 56.287 0.143 0.000 0.785 78 K CB -0.873 31.729 32.500 0.169 0.000 1.411 78 K HN 0.225 8.693 8.250 0.231 -0.080 0.513 79 L N -2.154 119.073 121.223 0.006 0.000 2.503 79 L HA -0.194 4.154 4.340 0.013 0.000 0.287 79 L C -0.638 176.127 176.870 -0.175 0.000 1.252 79 L CA 0.559 55.379 54.840 -0.034 0.000 0.835 79 L CB 0.304 42.373 42.059 0.017 0.000 1.099 79 L HN -0.418 7.937 8.230 0.080 -0.078 0.516 80 L N 0.175 121.288 121.223 -0.185 0.000 2.287 80 L HA 0.214 4.387 4.340 -0.278 0.000 0.287 80 L C -1.523 175.172 176.870 -0.291 0.000 1.022 80 L CA -1.068 53.623 54.840 -0.249 0.000 0.814 80 L CB 1.484 43.407 42.059 -0.228 0.000 1.217 80 L HN 0.087 8.228 8.230 -0.149 0.000 0.420 81 L N 2.669 123.704 121.223 -0.312 0.000 2.362 81 L HA 0.321 4.465 4.340 -0.327 0.000 0.275 81 L C -1.145 175.603 176.870 -0.204 0.000 0.998 81 L CA -1.791 52.854 54.840 -0.325 0.000 0.820 81 L CB 3.482 45.260 42.059 -0.468 0.000 1.270 81 L HN 0.362 8.413 8.230 -0.298 0.000 0.415 82 H N 4.414 123.405 119.070 -0.131 0.000 3.094 82 H HA -0.205 4.304 4.556 -0.079 0.000 0.320 82 H C 1.047 176.345 175.328 -0.050 0.000 1.000 82 H CA 0.981 56.985 56.048 -0.073 0.000 1.413 82 H CB 1.303 31.046 29.762 -0.032 0.000 1.405 82 H HN 0.511 8.701 8.280 -0.150 0.000 0.586 83 K N 5.837 126.308 120.400 0.117 0.000 2.103 83 K HA -0.424 3.924 4.320 0.045 0.000 0.207 83 K C 1.677 178.384 176.600 0.178 0.000 1.048 83 K CA 3.775 60.117 56.287 0.091 0.000 0.930 83 K CB -0.191 32.353 32.500 0.072 0.000 0.716 83 K HN 0.596 8.919 8.250 0.122 0.000 0.444 84 H N -2.666 116.429 119.070 0.042 0.000 2.422 84 H HA -0.274 4.298 4.556 0.026 0.000 0.298 84 H C 2.443 177.796 175.328 0.041 0.000 1.098 84 H CA 2.834 58.898 56.048 0.027 0.000 1.315 84 H CB 0.023 29.782 29.762 -0.005 0.000 1.382 84 H HN 0.315 8.700 8.280 0.189 0.009 0.523 85 E N -1.536 118.772 120.200 0.180 0.000 2.107 85 E HA -0.245 4.188 4.350 0.138 0.000 0.191 85 E C 1.945 178.595 176.600 0.083 0.000 0.982 85 E CA 1.955 58.430 56.400 0.124 0.000 0.809 85 E CB -0.276 29.484 29.700 0.101 0.000 0.756 85 E HN -0.342 8.013 8.360 0.207 0.129 0.459 86 L N 0.590 121.816 121.223 0.005 0.000 2.027 86 L HA -0.272 3.997 4.340 -0.118 0.000 0.206 86 L C 1.643 178.580 176.870 0.112 0.000 1.074 86 L CA 3.204 58.042 54.840 -0.004 0.000 0.745 86 L CB 0.118 42.170 42.059 -0.011 0.000 0.898 86 L HN -0.136 8.006 8.230 0.020 0.100 0.433 87 R N -2.441 118.126 120.500 0.112 0.000 2.115 87 R HA -0.300 4.085 4.340 0.076 0.000 0.230 87 R C 2.500 178.801 176.300 0.002 0.000 1.111 87 R CA 3.103 59.248 56.100 0.076 0.000 0.976 87 R CB -0.150 30.210 30.300 0.099 0.000 0.870 87 R HN -0.346 7.995 8.270 0.118 0.000 0.445 88 R N -0.586 119.924 120.500 0.016 0.000 2.062 88 R HA -0.230 4.084 4.340 -0.043 0.000 0.229 88 R C 2.171 178.470 176.300 -0.001 0.000 1.128 88 R CA 3.162 59.254 56.100 -0.014 0.000 0.960 88 R CB -0.212 30.077 30.300 -0.019 0.000 0.855 88 R HN -0.706 7.590 8.270 0.043 0.000 0.432 89 L N -1.522 119.740 121.223 0.066 0.000 2.072 89 L HA -0.093 4.237 4.340 -0.015 0.000 0.205 89 L C 1.683 178.538 176.870 -0.025 0.000 1.079 89 L CA 2.928 57.790 54.840 0.036 0.000 0.752 89 L CB -0.354 41.776 42.059 0.118 0.000 0.906 89 L HN -0.696 7.614 8.230 0.135 0.000 0.436 90 L N -1.120 120.099 121.223 -0.005 0.000 2.156 90 L HA -0.073 4.194 4.340 -0.123 0.000 0.208 90 L C 1.250 177.935 176.870 -0.308 0.000 1.095 90 L CA 2.449 57.187 54.840 -0.169 0.000 0.770 90 L CB -0.960 40.963 42.059 -0.226 0.000 0.914 90 L HN -0.502 7.784 8.230 0.094 0.000 0.439 91 G N -3.222 105.430 108.800 -0.248 0.000 2.501 91 G HA2 -0.342 3.436 3.960 -0.303 0.000 0.220 91 G HA3 -0.342 3.600 3.960 -0.147 -0.070 0.220 91 G C 0.151 174.961 174.900 -0.149 0.000 1.114 91 G CA 1.577 46.547 45.100 -0.216 0.000 0.757 91 G HN -0.357 7.721 8.290 -0.167 0.112 0.559 92 K N -1.005 119.320 120.400 -0.124 0.000 2.166 92 K HA 0.000 4.274 4.320 -0.078 0.000 0.201 92 K C 2.517 179.057 176.600 -0.100 0.000 1.052 92 K CA 1.546 57.778 56.287 -0.092 0.000 0.969 92 K CB 0.505 32.961 32.500 -0.074 0.000 0.761 92 K HN -0.650 7.486 8.250 -0.122 0.042 0.459 93 V N -3.524 116.317 119.914 -0.122 0.000 2.490 93 V HA -0.410 3.643 4.120 -0.110 0.000 0.250 93 V C 1.216 177.257 176.094 -0.088 0.000 1.061 93 V CA 3.202 65.436 62.300 -0.111 0.000 1.064 93 V CB -0.573 31.181 31.823 -0.115 0.000 0.670 93 V HN -0.814 7.293 8.190 -0.137 0.000 0.461 94 E N -2.497 117.638 120.200 -0.108 0.000 2.331 94 E HA -0.447 3.882 4.350 -0.035 0.000 0.199 94 E C 1.241 177.816 176.600 -0.040 0.000 1.008 94 E CA 1.710 58.069 56.400 -0.068 0.000 0.843 94 E CB -0.264 29.380 29.700 -0.094 0.000 0.761 94 E HN -0.772 7.471 8.360 -0.155 0.023 0.507 95 Q N -1.849 117.921 119.800 -0.050 0.000 1.858 95 Q HA -0.230 4.092 4.340 -0.029 0.000 0.240 95 Q C 0.581 176.566 176.000 -0.025 0.000 1.014 95 Q CA 2.689 58.471 55.803 -0.036 0.000 0.884 95 Q CB 0.529 29.242 28.738 -0.041 0.000 0.957 95 Q HN -0.612 7.436 8.270 -0.066 0.182 0.419 96 K N -2.061 118.320 120.400 -0.032 0.000 2.487 96 K HA 0.024 4.337 4.320 -0.012 0.000 0.307 96 K C -1.506 175.073 176.600 -0.036 0.000 1.160 96 K CA 0.510 56.783 56.287 -0.022 0.000 1.087 96 K CB 0.479 32.971 32.500 -0.014 0.000 1.390 96 K HN -0.206 8.017 8.250 -0.045 0.000 0.453 97 G N 4.384 113.163 108.800 -0.034 0.000 2.142 97 G HA2 -0.293 3.646 3.960 -0.035 0.000 0.225 97 G HA3 -0.293 3.633 3.960 -0.057 0.000 0.225 97 G C -1.675 173.159 174.900 -0.109 0.000 1.015 97 G CA 0.133 45.200 45.100 -0.055 0.000 0.716 97 G HN 0.517 8.796 8.290 -0.017 0.000 0.508 98 L N -1.310 119.852 121.223 -0.102 0.000 2.333 98 L HA 1.100 5.542 4.340 -0.243 -0.247 0.269 98 L C -0.048 176.737 176.870 -0.143 0.000 1.010 98 L CA -1.530 53.213 54.840 -0.162 0.000 0.818 98 L CB 3.774 45.749 42.059 -0.139 0.000 1.306 98 L HN -0.538 7.655 8.230 -0.061 0.000 0.430 99 T N -1.314 113.109 114.554 -0.218 0.000 2.910 99 T HA 0.506 4.751 4.350 -0.175 0.000 0.287 99 T C -1.862 172.682 174.700 -0.260 0.000 1.050 99 T CA -2.177 59.759 62.100 -0.273 0.000 1.011 99 T CB 2.599 71.185 68.868 -0.470 0.000 1.195 99 T HN -0.166 7.916 8.240 -0.264 0.000 0.540 100 L N -2.214 118.835 121.223 -0.289 0.000 2.406 100 L HA 0.427 4.628 4.340 -0.231 0.000 0.272 100 L C -2.357 174.361 176.870 -0.254 0.000 0.980 100 L CA -0.403 54.314 54.840 -0.205 0.000 0.831 100 L CB 1.212 43.249 42.059 -0.035 0.000 1.253 100 L HN 0.463 8.442 8.230 -0.418 0.000 0.406 101 V N 2.443 122.186 119.914 -0.285 0.000 2.851 101 V HA 0.616 4.583 4.120 -0.254 0.000 0.307 101 V C -2.366 173.525 176.094 -0.339 0.000 1.129 101 V CA -3.697 58.418 62.300 -0.309 0.000 0.932 101 V CB 5.284 36.896 31.823 -0.353 0.000 1.024 101 V HN -0.222 7.785 8.190 -0.304 0.000 0.426 102 P HA 0.334 4.684 4.420 -0.216 -0.059 0.228 102 P C 0.292 177.330 177.300 -0.438 0.000 1.748 102 P CA -1.089 61.849 63.100 -0.269 0.000 0.909 102 P CB -2.055 29.596 31.700 -0.081 0.000 1.882 103 L N -3.350 117.648 121.223 -0.375 0.000 2.166 103 L HA -0.457 3.710 4.340 -0.290 0.000 0.228 103 L C 0.456 177.362 176.870 0.059 0.000 1.101 103 L CA 2.807 57.516 54.840 -0.217 0.000 0.821 103 L CB -0.986 41.026 42.059 -0.078 0.000 0.908 103 L HN 0.035 7.962 8.230 -0.337 0.100 0.447 104 K N -3.460 117.023 120.400 0.137 0.000 2.413 104 K HA 0.206 4.865 4.320 0.564 0.000 0.257 104 K C -2.272 174.612 176.600 0.472 0.000 0.946 104 K CA -1.018 55.503 56.287 0.389 0.000 0.823 104 K CB 2.041 34.694 32.500 0.255 0.000 1.109 104 K HN -0.790 7.461 8.250 0.029 0.016 0.427 105 I N 4.866 125.850 120.570 0.690 0.000 2.354 105 I HA 0.277 4.897 4.170 0.439 -0.187 0.286 105 I C -1.228 175.197 176.117 0.513 0.000 1.007 105 I CA -1.284 60.358 61.300 0.571 0.000 1.167 105 I CB 1.280 39.706 38.000 0.710 0.000 1.320 105 I HN 0.433 9.113 8.210 0.784 0.000 0.458 106 Y N 7.950 128.374 120.300 0.207 0.000 2.387 106 Y HA 0.125 4.805 4.550 0.217 0.000 0.330 106 Y C -1.777 174.197 175.900 0.124 0.000 1.133 106 Y CA -0.449 57.756 58.100 0.174 0.000 1.152 106 Y CB 3.348 41.864 38.460 0.092 0.000 1.215 106 Y HN 0.639 9.048 8.280 0.403 0.113 0.466 107 F N 1.206 121.190 119.950 0.057 0.000 2.588 107 F HA 0.138 4.732 4.527 0.111 0.000 0.314 107 F C -1.532 174.312 175.800 0.072 0.000 1.069 107 F CA -0.624 57.417 58.000 0.069 0.000 0.931 107 F CB 4.406 43.414 39.000 0.015 0.000 1.260 107 F HN 0.015 8.392 8.300 0.128 0.000 0.465 108 N N 1.185 120.023 118.700 0.231 0.000 2.331 108 N HA 0.109 4.945 4.740 0.161 0.000 0.280 108 N C -0.711 174.905 175.510 0.176 0.000 1.155 108 N CA -0.471 52.686 53.050 0.178 0.000 0.822 108 N CB 3.349 41.925 38.487 0.149 0.000 1.619 108 N HN -0.348 8.138 8.380 0.176 0.000 0.476 109 E N 0.901 121.180 120.200 0.133 0.000 2.510 109 E HA -0.279 4.151 4.350 0.133 0.000 0.202 109 E C 0.061 176.723 176.600 0.104 0.000 1.072 109 E CA 2.097 58.565 56.400 0.113 0.000 0.883 109 E CB 0.076 29.821 29.700 0.075 0.000 0.818 109 E HN 0.403 8.829 8.360 0.111 0.000 0.548 110 R N -2.435 118.130 120.500 0.108 0.000 2.346 110 R HA -0.026 4.358 4.340 0.074 0.000 0.225 110 R C 0.080 176.476 176.300 0.158 0.000 0.987 110 R CA -0.323 55.836 56.100 0.099 0.000 1.106 110 R CB -0.479 29.852 30.300 0.053 0.000 1.090 110 R HN -0.109 8.141 8.270 0.116 0.089 0.502 111 G N -1.295 107.597 108.800 0.152 0.000 2.249 111 G HA2 -0.402 3.711 3.960 0.116 0.000 0.273 111 G HA3 -0.402 3.631 3.960 0.121 0.000 0.273 111 G C -1.016 173.960 174.900 0.126 0.000 1.036 111 G CA 0.512 45.690 45.100 0.130 0.000 0.824 111 G HN -0.333 7.935 8.290 0.146 0.110 0.504 112 Y N 0.625 120.886 120.300 -0.064 0.000 2.363 112 Y HA -0.034 4.442 4.550 -0.124 0.000 0.325 112 Y C -2.447 173.319 175.900 -0.223 0.000 0.984 112 Y CA -0.890 57.142 58.100 -0.113 0.000 1.248 112 Y CB 1.372 39.802 38.460 -0.050 0.000 1.116 112 Y HN -0.993 7.379 8.280 0.189 0.021 0.470 113 A N 4.769 127.314 122.820 -0.459 0.000 2.355 113 A HA 0.379 4.533 4.320 -0.448 -0.103 0.317 113 A C -1.693 175.683 177.584 -0.347 0.000 1.094 113 A CA -1.987 49.647 52.037 -0.672 0.000 0.764 113 A CB 2.875 20.741 19.000 -1.891 0.000 1.230 113 A HN 0.138 7.961 8.150 -0.546 0.000 0.448 114 K N 3.730 124.071 120.400 -0.100 0.000 2.185 114 K HA 0.496 4.905 4.320 -0.089 -0.143 0.269 114 K C -1.063 175.570 176.600 0.055 0.000 0.987 114 K CA -1.048 55.225 56.287 -0.023 0.000 0.865 114 K CB 2.247 34.762 32.500 0.025 0.000 1.090 114 K HN 0.015 8.178 8.250 0.021 0.099 0.450 115 V N 5.038 124.984 119.914 0.054 0.000 2.448 115 V HA 0.672 5.126 4.120 0.184 -0.224 0.295 115 V C -1.516 174.668 176.094 0.149 0.000 1.025 115 V CA -1.569 60.816 62.300 0.141 0.000 0.859 115 V CB 2.825 34.742 31.823 0.158 0.000 0.988 115 V HN 0.403 8.598 8.190 0.009 0.000 0.431 116 L N 7.513 128.791 121.223 0.093 0.000 2.296 116 L HA 0.719 5.252 4.340 0.029 -0.175 0.286 116 L C -1.708 175.059 176.870 -0.171 0.000 1.023 116 L CA -1.447 53.392 54.840 -0.002 0.000 0.812 116 L CB 3.533 45.588 42.059 -0.008 0.000 1.223 116 L HN 0.267 8.562 8.230 0.109 0.000 0.421 117 L N 5.402 126.363 121.223 -0.438 0.000 2.325 117 L HA 0.788 5.000 4.340 -0.613 -0.239 0.279 117 L C -0.956 175.646 176.870 -0.446 0.000 1.054 117 L CA -2.404 51.967 54.840 -0.780 0.000 0.804 117 L CB 2.781 43.648 42.059 -1.986 0.000 1.200 117 L HN -0.017 8.056 8.230 -0.361 -0.060 0.436 118 G N 4.435 113.028 108.800 -0.345 0.000 2.782 118 G HA2 0.233 4.083 3.960 -0.185 0.000 0.289 118 G HA3 0.233 4.105 3.960 -0.148 0.000 0.289 118 G C -2.282 172.498 174.900 -0.200 0.000 1.463 118 G CA -0.540 44.435 45.100 -0.208 0.000 1.019 118 G HN 0.430 8.499 8.290 -0.368 0.000 0.536 119 L N 4.557 125.677 121.223 -0.173 0.000 2.278 119 L HA 0.631 5.120 4.340 -0.201 -0.269 0.287 119 L C -2.182 174.609 176.870 -0.131 0.000 1.072 119 L CA -1.716 53.024 54.840 -0.166 0.000 0.819 119 L CB 1.281 43.255 42.059 -0.142 0.000 1.176 119 L HN 0.187 8.322 8.230 -0.159 0.000 0.435 120 A N 5.733 128.416 122.820 -0.228 0.000 2.304 120 A HA 0.584 4.839 4.320 -0.108 0.000 0.323 120 A C -1.226 175.948 177.584 -0.684 0.000 1.195 120 A CA -1.887 49.880 52.037 -0.449 0.000 0.826 120 A CB 2.417 21.072 19.000 -0.575 0.000 1.184 120 A HN 0.273 8.268 8.150 -0.258 0.000 0.496 121 R N 4.562 124.647 120.500 -0.691 0.000 2.204 121 R HA 0.083 4.235 4.340 -0.314 0.000 0.341 121 R C 0.414 176.384 176.300 -0.549 0.000 1.035 121 R CA -0.972 54.892 56.100 -0.394 0.000 0.887 121 R CB -0.488 29.772 30.300 -0.067 0.000 1.114 121 R HN 0.491 8.518 8.270 -0.405 0.000 0.473 122 G N 3.237 111.777 108.800 -0.433 0.000 2.484 122 G HA2 -0.184 3.606 3.960 -0.283 0.000 0.218 122 G HA3 -0.184 3.663 3.960 -0.187 0.000 0.218 122 G C -0.415 174.466 174.900 -0.032 0.000 1.130 122 G CA 0.633 45.590 45.100 -0.238 0.000 0.784 122 G HN 0.437 8.513 8.290 -0.358 0.000 0.543 123 K N 0.000 120.378 120.400 -0.036 0.000 2.780 123 K HA 0.000 4.334 4.320 0.023 0.000 0.191 123 K CA 0.000 56.293 56.287 0.010 0.000 0.838 123 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 123 K HN 0.000 8.169 8.250 -0.083 0.031 0.543