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 2dcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSAK NAYTKLGTDD NAQLLDIRAT ADFRQVGSPN IKGLGKKAVS DATA SEQUENCE TVYNGEDKPG FLKKLSLKFK DPENTTLYIL DKFDGNSELV AELVALNGFK DATA SEQUENCE SAYAIKDGAE GPRGWLNSSL PWIEPKKTSG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 3.467 119.161 115.700 -0.009 0.000 2.399 2 S HA 0.144 4.603 4.470 -0.018 0.000 0.301 2 S C 0.155 174.741 174.600 -0.024 0.000 1.093 2 S CA -0.370 57.818 58.200 -0.020 0.000 1.077 2 S CB 0.263 63.446 63.200 -0.030 0.000 0.980 2 S HN 0.286 8.592 8.310 -0.007 0.000 0.494 3 S N 8.228 123.916 115.700 -0.020 0.000 3.455 3 S HA -0.144 4.318 4.470 -0.013 0.000 0.288 3 S C -0.170 174.410 174.600 -0.034 0.000 1.231 3 S CA 0.824 59.013 58.200 -0.018 0.000 1.031 3 S CB -0.787 62.407 63.200 -0.010 0.000 1.570 3 S HN 0.708 9.008 8.310 -0.017 0.000 0.519 4 G N 3.799 112.566 108.800 -0.055 0.000 3.511 4 G HA2 -0.122 3.780 3.960 -0.096 0.000 0.218 4 G HA3 -0.122 3.781 3.960 -0.095 0.000 0.218 4 G C -0.926 173.868 174.900 -0.177 0.000 1.001 4 G CA 0.000 45.039 45.100 -0.102 0.000 0.877 4 G HN 0.043 8.286 8.290 -0.048 0.019 0.450 5 S N 0.713 116.336 115.700 -0.128 0.000 2.647 5 S HA 0.182 4.514 4.470 -0.231 0.000 0.284 5 S C -0.380 174.178 174.600 -0.071 0.000 1.134 5 S CA -1.048 57.070 58.200 -0.137 0.000 1.027 5 S CB 1.819 64.967 63.200 -0.087 0.000 1.180 5 S HN -0.331 7.815 8.310 -0.082 0.115 0.521 6 S N 1.966 117.655 115.700 -0.019 0.000 4.120 6 S HA -0.414 4.311 4.470 0.096 -0.198 0.435 6 S C 0.558 175.197 174.600 0.065 0.000 0.694 6 S CA 1.355 59.586 58.200 0.052 0.000 1.628 6 S CB -0.360 62.873 63.200 0.056 0.000 1.391 6 S HN 0.130 8.514 8.310 -0.031 -0.092 0.490 7 G N 2.488 111.351 108.800 0.104 0.000 2.653 7 G HA2 0.073 4.076 3.960 0.072 0.000 0.265 7 G HA3 0.073 4.256 3.960 0.139 -0.139 0.265 7 G C -0.679 174.280 174.900 0.099 0.000 1.237 7 G CA -0.881 44.282 45.100 0.105 0.000 0.946 7 G HN -0.109 8.273 8.290 0.152 0.000 0.522 8 S N -0.669 115.075 115.700 0.074 0.000 2.563 8 S HA -0.347 4.150 4.470 0.045 0.000 0.269 8 S C 1.807 176.440 174.600 0.054 0.000 1.364 8 S CA 0.857 59.087 58.200 0.050 0.000 1.010 8 S CB 0.032 63.249 63.200 0.028 0.000 0.877 8 S HN 0.149 8.500 8.310 0.068 0.000 0.549 9 A N 3.768 126.603 122.820 0.025 0.000 1.873 9 A HA -0.341 4.028 4.320 0.082 0.000 0.218 9 A C 2.197 179.738 177.584 -0.071 0.000 1.193 9 A CA 3.422 55.462 52.037 0.006 0.000 0.629 9 A CB -0.378 18.604 19.000 -0.031 0.000 0.826 9 A HN 0.788 8.948 8.150 0.016 0.000 0.447 10 K N -1.972 118.364 120.400 -0.106 0.000 2.281 10 K HA -0.353 3.852 4.320 -0.191 0.000 0.203 10 K C 1.865 178.445 176.600 -0.033 0.000 1.046 10 K CA 2.848 59.071 56.287 -0.107 0.000 0.938 10 K CB -0.473 31.983 32.500 -0.074 0.000 0.737 10 K HN -0.131 8.065 8.250 -0.090 0.000 0.458 11 N N -0.996 117.719 118.700 0.024 0.000 2.205 11 N HA -0.333 4.440 4.740 0.055 0.000 0.186 11 N C 1.554 177.109 175.510 0.075 0.000 1.015 11 N CA 3.160 56.258 53.050 0.080 0.000 0.862 11 N CB 0.017 38.593 38.487 0.148 0.000 0.986 11 N HN -0.084 8.153 8.380 0.031 0.161 0.429 12 A N -0.500 122.358 122.820 0.064 0.000 1.835 12 A HA -0.188 3.931 4.320 -0.335 0.000 0.213 12 A C 1.347 178.700 177.584 -0.384 0.000 1.210 12 A CA 2.644 54.590 52.037 -0.152 0.000 0.605 12 A CB -0.822 18.307 19.000 0.215 0.000 0.860 12 A HN -0.751 7.434 8.150 0.090 0.019 0.447 13 Y N -0.462 119.625 120.300 -0.356 0.000 2.139 13 Y HA -0.511 3.887 4.550 -0.253 0.000 0.282 13 Y C 1.817 177.553 175.900 -0.273 0.000 1.179 13 Y CA 3.584 61.463 58.100 -0.368 0.000 1.161 13 Y CB -0.141 37.955 38.460 -0.607 0.000 0.970 13 Y HN -0.453 7.752 8.280 -0.125 0.000 0.511 14 T N 0.542 114.991 114.554 -0.175 0.000 2.570 14 T HA -0.509 3.736 4.350 -0.175 0.000 0.266 14 T C 2.113 176.640 174.700 -0.289 0.000 1.071 14 T CA 5.387 67.374 62.100 -0.188 0.000 1.172 14 T CB -0.610 68.216 68.868 -0.070 0.000 0.864 14 T HN 0.478 8.574 8.240 -0.057 0.109 0.421 15 K N 1.173 121.392 120.400 -0.303 0.000 2.362 15 K HA 0.065 4.267 4.320 -0.196 0.000 0.200 15 K C 2.682 179.043 176.600 -0.397 0.000 1.046 15 K CA 1.265 57.369 56.287 -0.306 0.000 0.952 15 K CB -0.996 31.350 32.500 -0.256 0.000 0.753 15 K HN -0.592 7.492 8.250 -0.276 0.000 0.466 16 L N -0.050 120.843 121.223 -0.549 0.000 1.989 16 L HA -0.331 3.804 4.340 -0.341 0.000 0.211 16 L C 1.971 178.658 176.870 -0.306 0.000 1.071 16 L CA 3.958 58.546 54.840 -0.420 0.000 0.749 16 L CB -0.233 41.575 42.059 -0.418 0.000 0.890 16 L HN 0.088 7.813 8.230 -0.611 0.139 0.431 17 G N -5.130 103.428 108.800 -0.403 0.000 2.396 17 G HA2 -0.148 3.675 3.960 -0.229 0.000 0.214 17 G HA3 -0.148 3.604 3.960 -0.348 0.000 0.214 17 G C 1.614 176.407 174.900 -0.179 0.000 1.166 17 G CA 1.886 46.812 45.100 -0.291 0.000 0.793 17 G HN -0.468 7.487 8.290 -0.557 0.000 0.533 18 T N -0.614 113.835 114.554 -0.174 0.000 2.995 18 T HA -0.157 4.140 4.350 -0.088 0.000 0.269 18 T C 0.688 175.343 174.700 -0.074 0.000 1.091 18 T CA 2.646 64.683 62.100 -0.106 0.000 1.128 18 T CB 0.134 68.947 68.868 -0.092 0.000 0.891 18 T HN -0.381 7.723 8.240 -0.227 0.000 0.492 19 D N 0.799 121.152 120.400 -0.078 0.000 2.289 19 D HA -0.053 4.572 4.640 -0.024 0.000 0.207 19 D C 1.002 177.290 176.300 -0.020 0.000 0.966 19 D CA 0.791 54.769 54.000 -0.035 0.000 0.868 19 D CB 0.494 41.285 40.800 -0.015 0.000 0.943 19 D HN -0.495 7.782 8.370 -0.117 0.023 0.514 20 D N -3.130 117.249 120.400 -0.035 0.000 2.729 20 D HA -0.301 4.318 4.640 -0.035 0.000 0.190 20 D C -0.400 175.902 176.300 0.003 0.000 1.089 20 D CA 2.290 56.277 54.000 -0.022 0.000 1.041 20 D CB -0.991 39.798 40.800 -0.019 0.000 1.112 20 D HN -0.232 8.053 8.370 -0.062 0.048 0.413 21 N N -2.319 116.395 118.700 0.022 0.000 2.282 21 N HA -0.030 4.740 4.740 0.051 0.000 0.185 21 N C -0.494 175.074 175.510 0.096 0.000 1.099 21 N CA 0.475 53.557 53.050 0.053 0.000 0.878 21 N CB 1.310 39.828 38.487 0.051 0.000 0.993 21 N HN -0.120 8.103 8.380 0.016 0.166 0.481 22 A N -0.172 122.702 122.820 0.090 0.000 2.386 22 A HA 0.014 4.696 4.320 0.211 -0.235 0.246 22 A C -1.459 176.234 177.584 0.182 0.000 1.089 22 A CA 0.371 52.506 52.037 0.164 0.000 0.790 22 A CB 0.963 20.039 19.000 0.126 0.000 1.042 22 A HN -0.170 8.023 8.150 0.046 -0.015 0.497 23 Q N -3.641 116.329 119.800 0.284 0.000 2.626 23 Q HA 0.437 4.886 4.340 0.181 0.000 0.300 23 Q C -2.147 174.040 176.000 0.313 0.000 0.988 23 Q CA -1.410 54.563 55.803 0.283 0.000 0.761 23 Q CB 5.280 34.293 28.738 0.458 0.000 1.494 23 Q HN 0.198 8.695 8.270 0.378 0.000 0.439 24 L N 0.761 122.126 121.223 0.236 0.000 2.381 24 L HA 0.616 5.344 4.340 0.287 -0.216 0.274 24 L C -2.277 174.700 176.870 0.178 0.000 0.988 24 L CA -1.427 53.539 54.840 0.209 0.000 0.824 24 L CB 2.910 45.039 42.059 0.117 0.000 1.263 24 L HN 0.420 8.751 8.230 0.168 0.000 0.410 25 L N 7.189 128.530 121.223 0.196 0.000 2.335 25 L HA 0.589 5.214 4.340 0.174 -0.181 0.268 25 L C -2.008 174.963 176.870 0.168 0.000 1.037 25 L CA -2.448 52.505 54.840 0.188 0.000 0.895 25 L CB 1.344 43.517 42.059 0.191 0.000 1.266 25 L HN 0.660 9.015 8.230 0.209 0.000 0.439 26 D N 5.109 125.598 120.400 0.149 0.000 2.367 26 D HA 0.048 4.926 4.640 0.153 -0.146 0.255 26 D C 1.480 177.951 176.300 0.285 0.000 1.300 26 D CA -1.021 53.100 54.000 0.202 0.000 0.959 26 D CB -1.378 39.581 40.800 0.265 0.000 1.064 26 D HN -0.155 8.278 8.370 0.104 0.000 0.509 27 I N -4.159 116.553 120.570 0.236 0.000 3.444 27 I HA 0.145 4.785 4.170 0.334 -0.270 0.287 27 I C 0.109 176.333 176.117 0.180 0.000 1.302 27 I CA 0.362 61.814 61.300 0.253 0.000 1.368 27 I CB 0.036 38.168 38.000 0.219 0.000 1.048 27 I HN -0.670 7.653 8.210 0.189 0.000 0.487 28 R N 0.433 120.999 120.500 0.111 0.000 2.698 28 R HA -0.189 4.149 4.340 -0.004 0.000 0.266 28 R C -0.314 175.912 176.300 -0.124 0.000 1.026 28 R CA 0.218 56.288 56.100 -0.050 0.000 1.102 28 R CB 0.321 30.509 30.300 -0.187 0.000 0.978 28 R HN -0.790 7.494 8.270 0.148 0.075 0.436 29 A N 2.565 125.303 122.820 -0.136 0.000 2.507 29 A HA -0.085 4.244 4.320 0.014 0.000 0.235 29 A C 1.475 178.950 177.584 -0.181 0.000 1.070 29 A CA 0.519 52.505 52.037 -0.085 0.000 0.768 29 A CB 0.741 19.706 19.000 -0.059 0.000 1.011 29 A HN 0.139 8.229 8.150 -0.101 0.000 0.502 30 T N 2.742 117.332 114.554 0.059 0.000 2.881 30 T HA -0.362 4.342 4.350 0.589 0.000 0.270 30 T C 1.100 175.870 174.700 0.116 0.000 1.068 30 T CA 3.413 65.657 62.100 0.240 0.000 1.131 30 T CB -0.012 68.997 68.868 0.234 0.000 0.871 30 T HN 0.338 8.637 8.240 0.098 0.000 0.479 31 A N 0.155 122.976 122.820 0.001 0.000 2.019 31 A HA -0.060 4.281 4.320 0.035 0.000 0.219 31 A C 1.110 178.648 177.584 -0.077 0.000 1.164 31 A CA 2.221 54.251 52.037 -0.011 0.000 0.644 31 A CB -0.355 18.637 19.000 -0.012 0.000 0.805 31 A HN -0.145 7.970 8.150 -0.010 0.029 0.449 32 D N -1.426 118.822 120.400 -0.253 0.000 2.224 32 D HA -0.179 4.518 4.640 -0.121 -0.130 0.205 32 D C 1.640 177.774 176.300 -0.276 0.000 0.965 32 D CA 3.416 57.245 54.000 -0.285 0.000 0.852 32 D CB 0.122 40.715 40.800 -0.346 0.000 0.947 32 D HN 0.010 8.031 8.370 -0.327 0.152 0.494 33 F N -4.659 115.321 119.950 0.049 0.000 2.699 33 F HA 0.075 4.718 4.527 0.022 -0.103 0.298 33 F C 1.750 177.567 175.800 0.028 0.000 1.154 33 F CA 1.538 59.550 58.000 0.019 0.000 1.457 33 F CB -0.856 38.128 39.000 -0.026 0.000 1.106 33 F HN -0.765 7.024 8.300 -0.851 0.000 0.585 34 R N -1.941 118.640 120.500 0.134 0.000 2.156 34 R HA -0.098 4.306 4.340 0.107 0.000 0.207 34 R C 0.762 177.110 176.300 0.080 0.000 1.040 34 R CA 2.035 58.194 56.100 0.098 0.000 1.013 34 R CB 0.494 30.837 30.300 0.072 0.000 0.931 34 R HN -0.057 8.036 8.270 0.063 0.215 0.465 35 Q N -3.327 116.510 119.800 0.062 0.000 2.280 35 Q HA 0.044 4.417 4.340 0.055 0.000 0.228 35 Q C 0.195 176.237 176.000 0.070 0.000 0.857 35 Q CA 1.681 57.515 55.803 0.053 0.000 0.939 35 Q CB 2.220 30.975 28.738 0.028 0.000 1.114 35 Q HN -0.280 7.920 8.270 0.037 0.092 0.514 36 V N -3.039 116.941 119.914 0.111 0.000 3.141 36 V HA 0.218 4.409 4.120 0.118 0.000 0.225 36 V C -0.103 176.255 176.094 0.439 0.000 1.352 36 V CA 0.486 62.894 62.300 0.178 0.000 1.316 36 V CB 3.474 35.364 31.823 0.112 0.000 1.126 36 V HN -0.077 8.174 8.190 0.102 0.000 0.493 37 G N -0.460 108.577 108.800 0.394 0.000 2.342 37 G HA2 -0.180 3.899 3.960 0.198 0.000 0.220 37 G HA3 -0.180 4.056 3.960 0.460 0.000 0.220 37 G C -2.707 172.265 174.900 0.121 0.000 1.243 37 G CA -0.255 45.037 45.100 0.320 0.000 1.083 37 G HN 0.117 8.441 8.290 0.245 0.113 0.500 38 S N -0.094 115.276 115.700 -0.549 0.000 2.599 38 S HA 0.393 4.559 4.470 -0.507 0.000 0.287 38 S C -2.590 170.941 174.600 -1.783 0.000 1.105 38 S CA -3.134 54.594 58.200 -0.787 0.000 0.899 38 S CB 2.531 65.522 63.200 -0.347 0.000 1.100 38 S HN -0.145 7.728 8.310 -0.729 0.000 0.482 39 P HA 0.057 3.838 4.420 -1.065 0.000 0.276 39 P C -1.271 175.769 177.300 -0.434 0.000 1.243 39 P CA -0.557 61.904 63.100 -1.065 0.000 0.768 39 P CB 0.252 31.199 31.700 -1.255 0.000 0.856 40 N N 4.101 122.726 118.700 -0.125 0.000 2.968 40 N HA 0.064 4.745 4.740 -0.099 0.000 0.271 40 N C 0.660 176.269 175.510 0.165 0.000 1.174 40 N CA -1.690 51.354 53.050 -0.011 0.000 1.096 40 N CB -0.912 37.586 38.487 0.018 0.000 1.403 40 N HN -0.215 8.140 8.380 0.026 0.040 0.522 41 I N -2.767 117.900 120.570 0.162 0.000 3.735 41 I HA 0.057 4.486 4.170 0.432 0.000 0.310 41 I C 0.892 177.084 176.117 0.124 0.000 1.270 41 I CA 0.332 61.785 61.300 0.255 0.000 1.207 41 I CB -0.259 37.895 38.000 0.257 0.000 1.013 41 I HN -0.378 7.819 8.210 0.036 0.035 0.452 42 K N 3.493 123.933 120.400 0.066 0.000 2.103 42 K HA -0.213 4.256 4.320 0.005 -0.146 0.207 42 K C 2.530 179.151 176.600 0.035 0.000 1.048 42 K CA 2.508 58.809 56.287 0.024 0.000 0.930 42 K CB -0.928 31.571 32.500 -0.001 0.000 0.716 42 K HN -0.095 8.351 8.250 0.054 -0.164 0.444 43 G N -2.659 106.180 108.800 0.065 0.000 2.470 43 G HA2 -0.182 3.799 3.960 0.035 0.000 0.220 43 G HA3 -0.182 3.824 3.960 0.077 0.000 0.220 43 G C 1.126 176.046 174.900 0.035 0.000 1.121 43 G CA 1.280 46.413 45.100 0.055 0.000 0.766 43 G HN 0.238 8.575 8.290 0.094 0.009 0.553 44 L N -2.701 118.539 121.223 0.029 0.000 2.217 44 L HA -0.050 4.263 4.340 -0.045 0.000 0.211 44 L C 0.039 176.896 176.870 -0.022 0.000 1.107 44 L CA 1.203 56.026 54.840 -0.029 0.000 0.783 44 L CB 0.218 42.221 42.059 -0.093 0.000 0.919 44 L HN -0.530 7.594 8.230 0.066 0.146 0.442 45 G N -4.807 103.989 108.800 -0.007 0.000 3.751 45 G HA2 -0.069 3.885 3.960 -0.011 0.000 0.216 45 G HA3 -0.069 3.882 3.960 -0.015 0.000 0.216 45 G C -1.628 173.262 174.900 -0.016 0.000 0.911 45 G CA -0.179 44.913 45.100 -0.012 0.000 0.869 45 G HN -0.284 7.873 8.290 0.007 0.137 0.462 46 K N -2.386 118.004 120.400 -0.016 0.000 2.615 46 K HA 0.253 4.548 4.320 -0.042 0.000 0.291 46 K C -2.020 174.555 176.600 -0.042 0.000 1.017 46 K CA -1.583 54.682 56.287 -0.037 0.000 0.882 46 K CB 1.002 33.472 32.500 -0.050 0.000 1.522 46 K HN -0.808 7.440 8.250 -0.004 0.000 0.412 47 K N -0.918 119.436 120.400 -0.076 0.000 2.098 47 K HA 0.128 4.394 4.320 -0.089 0.000 0.244 47 K C 0.444 176.975 176.600 -0.116 0.000 1.014 47 K CA -1.049 55.175 56.287 -0.105 0.000 0.917 47 K CB 0.755 33.173 32.500 -0.138 0.000 1.072 47 K HN 0.165 8.363 8.250 -0.086 0.000 0.477 48 A N -0.853 121.883 122.820 -0.141 0.000 2.304 48 A HA 0.045 4.395 4.320 -0.075 -0.075 0.271 48 A C -0.496 176.989 177.584 -0.165 0.000 1.091 48 A CA -0.724 51.237 52.037 -0.126 0.000 0.812 48 A CB 1.148 20.061 19.000 -0.144 0.000 1.056 48 A HN 0.309 8.354 8.150 -0.175 0.000 0.489 49 V N 1.359 121.196 119.914 -0.128 0.000 2.320 49 V HA 0.075 4.083 4.120 -0.187 0.000 0.265 49 V C -0.747 175.312 176.094 -0.059 0.000 1.048 49 V CA -0.868 61.349 62.300 -0.138 0.000 0.865 49 V CB -0.706 31.007 31.823 -0.183 0.000 1.043 49 V HN 0.366 8.521 8.190 -0.059 0.000 0.474 50 S N 8.105 123.718 115.700 -0.145 0.000 2.455 50 S HA 0.107 4.888 4.470 0.088 -0.259 0.278 50 S C -0.404 174.233 174.600 0.061 0.000 1.216 50 S CA -0.096 58.052 58.200 -0.086 0.000 1.055 50 S CB 0.182 63.025 63.200 -0.595 0.000 0.939 50 S HN 0.309 8.479 8.310 -0.232 0.000 0.494 51 T N 6.590 121.268 114.554 0.208 0.000 3.170 51 T HA 0.225 4.703 4.350 0.214 0.000 0.315 51 T C -1.112 173.846 174.700 0.430 0.000 0.967 51 T CA -0.337 61.920 62.100 0.263 0.000 1.024 51 T CB 2.763 71.727 68.868 0.161 0.000 1.018 51 T HN -0.026 8.380 8.240 0.277 0.000 0.449 52 V N 7.832 127.962 119.914 0.360 0.000 2.540 52 V HA -0.288 4.100 4.120 0.271 -0.106 0.297 52 V C -0.548 175.726 176.094 0.299 0.000 1.024 52 V CA 0.144 62.615 62.300 0.285 0.000 1.105 52 V CB -0.701 31.224 31.823 0.170 0.000 0.938 52 V HN 0.667 9.036 8.190 0.299 0.000 0.482 53 Y N 8.406 128.683 120.300 -0.038 0.000 2.397 53 Y HA -0.269 3.418 4.550 -1.437 0.000 0.335 53 Y C -1.569 174.121 175.900 -0.349 0.000 1.213 53 Y CA 1.145 58.883 58.100 -0.602 0.000 1.391 53 Y CB 1.468 39.579 38.460 -0.581 0.000 1.293 53 Y HN -0.532 7.889 8.280 0.235 0.000 0.557 54 N N 4.306 122.349 118.700 -1.095 0.000 2.558 54 N HA 0.116 4.454 4.740 -0.669 0.000 0.285 54 N C -0.333 174.480 175.510 -1.161 0.000 1.112 54 N CA -0.344 52.212 53.050 -0.824 0.000 0.857 54 N CB 3.127 41.409 38.487 -0.342 0.000 1.376 54 N HN -0.196 7.311 8.380 -1.456 0.000 0.526 55 G N 3.606 111.709 108.800 -1.162 0.000 2.527 55 G HA2 -0.349 3.229 3.960 -0.637 0.000 0.219 55 G HA3 -0.349 3.389 3.960 -0.372 0.000 0.219 55 G C -0.067 174.661 174.900 -0.287 0.000 1.117 55 G CA 1.460 46.181 45.100 -0.630 0.000 0.759 55 G HN 0.634 8.345 8.290 -0.964 0.000 0.556 56 E N 0.106 120.147 120.200 -0.265 0.000 2.072 56 E HA -0.237 4.051 4.350 -0.104 0.000 0.218 56 E C 0.215 176.765 176.600 -0.084 0.000 1.051 56 E CA 2.064 58.378 56.400 -0.143 0.000 0.880 56 E CB 0.185 29.804 29.700 -0.135 0.000 0.783 56 E HN -0.205 7.874 8.360 -0.350 0.071 0.473 57 D N -2.696 117.659 120.400 -0.075 0.000 2.429 57 D HA 0.138 4.792 4.640 0.023 0.000 0.255 57 D C -0.309 176.048 176.300 0.095 0.000 1.257 57 D CA -1.163 52.846 54.000 0.015 0.000 0.890 57 D CB -0.143 40.671 40.800 0.025 0.000 1.267 57 D HN -0.479 7.805 8.370 -0.144 0.000 0.521 58 K N 2.200 122.673 120.400 0.122 0.000 2.001 58 K HA -0.228 4.297 4.320 0.343 0.000 0.214 58 K C -0.186 176.569 176.600 0.258 0.000 1.050 58 K CA 4.422 60.848 56.287 0.233 0.000 0.934 58 K CB -2.315 30.292 32.500 0.178 0.000 0.718 58 K HN 0.330 8.627 8.250 0.078 0.000 0.443 59 P HA -0.067 4.428 4.420 0.126 0.000 0.217 59 P C 1.036 178.415 177.300 0.131 0.000 1.151 59 P CA 2.168 65.344 63.100 0.127 0.000 0.828 59 P CB -0.564 31.186 31.700 0.084 0.000 0.788 60 G N -3.872 105.010 108.800 0.136 0.000 2.807 60 G HA2 -0.218 3.800 3.960 0.097 0.000 0.207 60 G HA3 -0.218 4.027 3.960 0.108 -0.220 0.207 60 G C -1.004 174.022 174.900 0.210 0.000 1.151 60 G CA 0.721 45.900 45.100 0.130 0.000 0.800 60 G HN 0.128 8.831 8.290 0.122 -0.340 0.523 61 F N -1.055 118.941 119.950 0.078 0.000 2.537 61 F HA 0.053 4.638 4.527 0.096 0.000 0.275 61 F C 0.103 175.970 175.800 0.113 0.000 0.947 61 F CA 0.507 58.572 58.000 0.108 0.000 1.238 61 F CB 1.784 40.882 39.000 0.163 0.000 1.071 61 F HN -0.822 7.453 8.300 0.317 0.215 0.749 62 L N 0.708 121.870 121.223 -0.103 0.000 2.349 62 L HA -0.506 3.566 4.340 -0.447 0.000 0.220 62 L C 1.220 178.038 176.870 -0.086 0.000 1.130 62 L CA 2.931 57.659 54.840 -0.187 0.000 0.791 62 L CB -0.544 41.524 42.059 0.015 0.000 0.918 62 L HN 0.123 8.497 8.230 0.241 0.000 0.444 63 K N -1.719 118.667 120.400 -0.024 0.000 2.360 63 K HA -0.300 4.030 4.320 0.016 0.000 0.201 63 K C 1.577 178.172 176.600 -0.008 0.000 1.046 63 K CA 2.165 58.454 56.287 0.004 0.000 0.940 63 K CB -1.284 31.233 32.500 0.028 0.000 0.748 63 K HN -0.361 7.854 8.250 0.013 0.043 0.465 64 K N -2.830 117.536 120.400 -0.058 0.000 2.211 64 K HA -0.065 4.255 4.320 -0.001 0.000 0.201 64 K C 1.558 178.177 176.600 0.031 0.000 1.052 64 K CA 1.580 57.849 56.287 -0.031 0.000 0.973 64 K CB 0.376 32.840 32.500 -0.061 0.000 0.766 64 K HN -0.224 7.782 8.250 -0.139 0.161 0.466 65 L N -1.104 120.139 121.223 0.033 0.000 2.095 65 L HA -0.168 4.460 4.340 0.479 0.000 0.204 65 L C 1.916 178.987 176.870 0.335 0.000 1.080 65 L CA 2.698 57.699 54.840 0.268 0.000 0.759 65 L CB 0.147 42.273 42.059 0.111 0.000 0.914 65 L HN -0.426 7.640 8.230 -0.093 0.108 0.439 66 S N -1.649 114.153 115.700 0.170 0.000 2.419 66 S HA -0.294 4.241 4.470 0.108 0.000 0.235 66 S C 1.053 175.716 174.600 0.104 0.000 1.019 66 S CA 3.028 61.298 58.200 0.116 0.000 0.982 66 S CB 0.141 63.374 63.200 0.054 0.000 0.789 66 S HN -0.615 7.759 8.310 0.107 0.000 0.490 67 L N -7.939 113.345 121.223 0.103 0.000 2.585 67 L HA 0.203 4.569 4.340 0.043 0.000 0.226 67 L C 0.719 177.623 176.870 0.057 0.000 1.113 67 L CA 0.987 55.862 54.840 0.059 0.000 0.876 67 L CB -0.303 41.772 42.059 0.027 0.000 1.072 67 L HN -0.600 7.657 8.230 0.106 0.037 0.468 68 K N -0.888 119.582 120.400 0.117 0.000 2.352 68 K HA 0.037 4.290 4.320 -0.111 0.000 0.194 68 K C -0.057 176.438 176.600 -0.176 0.000 1.038 68 K CA 0.971 57.216 56.287 -0.070 0.000 1.023 68 K CB 1.514 33.913 32.500 -0.168 0.000 0.840 68 K HN -0.115 8.108 8.250 0.247 0.175 0.519 69 F N -1.551 118.416 119.950 0.030 0.000 2.518 69 F HA 0.103 4.651 4.527 0.034 0.000 0.323 69 F C -0.081 175.689 175.800 -0.050 0.000 1.129 69 F CA -0.927 57.087 58.000 0.023 0.000 0.920 69 F CB 1.129 40.193 39.000 0.108 0.000 1.160 69 F HN -0.821 7.734 8.300 0.425 0.000 0.440 70 K N 3.779 124.249 120.400 0.116 0.000 1.973 70 K HA -0.177 4.154 4.320 0.019 0.000 0.212 70 K C 0.362 176.961 176.600 -0.003 0.000 1.047 70 K CA 1.759 58.068 56.287 0.037 0.000 0.937 70 K CB 0.331 32.844 32.500 0.022 0.000 0.721 70 K HN 0.297 8.613 8.250 0.111 0.000 0.440 71 D N -2.965 117.438 120.400 0.004 0.000 2.634 71 D HA 0.409 5.000 4.640 -0.083 0.000 0.318 71 D C -1.204 175.026 176.300 -0.116 0.000 1.226 71 D CA -2.890 51.079 54.000 -0.051 0.000 0.899 71 D CB 0.023 40.815 40.800 -0.013 0.000 1.025 71 D HN 0.124 8.531 8.370 0.061 0.000 0.501 72 P HA -0.234 3.871 4.420 -0.526 0.000 0.218 72 P C 0.648 177.678 177.300 -0.450 0.000 1.149 72 P CA 1.856 64.472 63.100 -0.807 0.000 0.817 72 P CB 0.473 30.969 31.700 -2.006 0.000 0.785 73 E N -5.513 114.506 120.200 -0.302 0.000 2.393 73 E HA -0.269 4.107 4.350 -0.126 -0.102 0.201 73 E C -0.008 176.559 176.600 -0.055 0.000 1.025 73 E CA 2.203 58.518 56.400 -0.142 0.000 0.856 73 E CB -1.304 28.327 29.700 -0.116 0.000 0.771 73 E HN 0.541 8.693 8.360 -0.317 0.018 0.526 74 N N -5.434 113.248 118.700 -0.031 0.000 2.008 74 N HA 0.178 4.931 4.740 0.021 0.000 0.228 74 N C -0.267 175.273 175.510 0.050 0.000 1.375 74 N CA 0.132 53.191 53.050 0.014 0.000 0.856 74 N CB 3.024 41.516 38.487 0.008 0.000 1.096 74 N HN -0.378 7.805 8.380 -0.055 0.164 0.489 75 T N 4.685 119.283 114.554 0.074 0.000 2.908 75 T HA -0.215 4.346 4.350 0.129 -0.134 0.301 75 T C -0.257 174.534 174.700 0.153 0.000 1.019 75 T CA 2.991 65.178 62.100 0.145 0.000 1.152 75 T CB 0.331 69.337 68.868 0.230 0.000 0.966 75 T HN -0.256 8.005 8.240 0.035 0.000 0.540 76 T N 9.169 123.803 114.554 0.132 0.000 2.794 76 T HA 0.199 4.736 4.350 0.028 -0.170 0.304 76 T C -0.668 174.091 174.700 0.098 0.000 0.973 76 T CA 0.497 62.641 62.100 0.073 0.000 0.972 76 T CB 0.099 69.006 68.868 0.064 0.000 0.952 76 T HN 0.255 8.579 8.240 0.139 0.000 0.509 77 L N 6.283 127.499 121.223 -0.012 0.000 2.453 77 L HA -0.053 4.533 4.340 0.230 -0.108 0.261 77 L C -1.698 175.075 176.870 -0.161 0.000 1.179 77 L CA 0.185 55.039 54.840 0.023 0.000 0.813 77 L CB 1.692 43.656 42.059 -0.158 0.000 1.110 77 L HN -0.098 8.100 8.230 -0.053 0.000 0.466 78 Y N -1.554 118.805 120.300 0.097 0.000 2.331 78 Y HA 0.312 5.163 4.550 0.167 -0.201 0.326 78 Y C 0.066 176.049 175.900 0.137 0.000 1.020 78 Y CA -1.520 56.665 58.100 0.141 0.000 1.136 78 Y CB 1.574 40.135 38.460 0.168 0.000 1.157 78 Y HN -0.320 8.175 8.280 0.359 0.000 0.444 79 I N 2.364 123.045 120.570 0.185 0.000 3.060 79 I HA 0.140 4.591 4.170 0.156 -0.188 0.285 79 I C -0.670 175.573 176.117 0.210 0.000 1.190 79 I CA 0.989 62.384 61.300 0.158 0.000 1.363 79 I CB 1.345 39.390 38.000 0.075 0.000 1.396 79 I HN 0.368 8.653 8.210 0.124 0.000 0.607 80 L N 1.467 122.790 121.223 0.168 0.000 2.504 80 L HA 0.364 4.826 4.340 0.203 0.000 0.265 80 L C -2.208 174.735 176.870 0.122 0.000 0.975 80 L CA -1.044 53.891 54.840 0.158 0.000 0.864 80 L CB 2.631 44.744 42.059 0.090 0.000 1.212 80 L HN -0.103 8.217 8.230 0.150 0.000 0.416 81 D N 5.439 125.908 120.400 0.116 0.000 2.423 81 D HA 0.061 4.759 4.640 0.096 0.000 0.255 81 D C 0.252 176.589 176.300 0.062 0.000 1.174 81 D CA -1.091 52.967 54.000 0.097 0.000 1.008 81 D CB 2.688 43.554 40.800 0.109 0.000 1.101 81 D HN 0.155 8.603 8.370 0.129 0.000 0.516 82 K N -1.409 119.029 120.400 0.063 0.000 2.026 82 K HA -0.280 3.994 4.320 -0.077 0.000 0.208 82 K C 1.084 177.601 176.600 -0.137 0.000 1.048 82 K CA 3.400 59.698 56.287 0.019 0.000 0.929 82 K CB 0.491 33.094 32.500 0.172 0.000 0.713 82 K HN 0.241 8.549 8.250 0.097 0.000 0.439 83 F N -5.523 114.446 119.950 0.033 0.000 1.901 83 F HA 0.128 4.833 4.527 0.038 -0.155 0.224 83 F C -0.527 175.300 175.800 0.044 0.000 1.236 83 F CA 2.037 60.056 58.000 0.033 0.000 1.304 83 F CB 1.938 40.948 39.000 0.016 0.000 1.866 83 F HN 0.035 8.873 8.300 0.278 -0.372 0.262 84 D N -3.974 116.585 120.400 0.266 0.000 3.105 84 D HA 0.132 4.852 4.640 0.134 0.000 0.291 84 D C 1.390 177.763 176.300 0.122 0.000 1.218 84 D CA 0.552 54.644 54.000 0.153 0.000 1.029 84 D CB 1.238 42.108 40.800 0.117 0.000 1.207 84 D HN -0.298 8.262 8.370 0.317 0.000 0.437 85 G N 0.695 109.565 108.800 0.118 0.000 2.634 85 G HA2 -0.473 3.539 3.960 0.086 0.000 0.318 85 G HA3 -0.473 3.838 3.960 0.114 -0.283 0.318 85 G C -0.809 174.148 174.900 0.094 0.000 1.207 85 G CA 1.846 47.008 45.100 0.102 0.000 0.987 85 G HN 0.151 8.514 8.290 0.123 0.000 0.547 86 N N 3.121 121.887 118.700 0.110 0.000 2.466 86 N HA 0.334 5.114 4.740 0.066 0.000 0.272 86 N C 0.424 175.929 175.510 -0.008 0.000 1.455 86 N CA -0.733 52.369 53.050 0.087 0.000 0.875 86 N CB 0.727 39.350 38.487 0.227 0.000 1.372 86 N HN -0.054 8.399 8.380 0.122 0.000 0.492 87 S N 2.481 118.192 115.700 0.017 0.000 2.369 87 S HA -0.516 3.945 4.470 -0.016 0.000 0.225 87 S C 1.371 175.948 174.600 -0.038 0.000 1.043 87 S CA 4.880 63.081 58.200 0.001 0.000 1.074 87 S CB -0.068 63.168 63.200 0.060 0.000 0.962 87 S HN -0.351 7.992 8.310 0.055 0.000 0.433 88 E N -0.778 119.410 120.200 -0.020 0.000 2.338 88 E HA -0.242 4.083 4.350 -0.041 0.000 0.197 88 E C 0.835 177.396 176.600 -0.065 0.000 1.007 88 E CA 1.747 58.125 56.400 -0.037 0.000 0.849 88 E CB -0.531 29.158 29.700 -0.019 0.000 0.774 88 E HN 0.172 8.536 8.360 0.007 0.000 0.506 89 L N -1.127 120.047 121.223 -0.083 0.000 2.049 89 L HA -0.127 4.174 4.340 -0.065 0.000 0.203 89 L C 2.039 178.797 176.870 -0.187 0.000 1.074 89 L CA 2.553 57.331 54.840 -0.103 0.000 0.749 89 L CB 0.163 42.183 42.059 -0.066 0.000 0.907 89 L HN -0.526 7.472 8.230 -0.076 0.186 0.439 90 V N 0.059 119.778 119.914 -0.325 0.000 2.392 90 V HA -0.457 3.442 4.120 -0.368 0.000 0.249 90 V C 2.324 178.307 176.094 -0.185 0.000 1.059 90 V CA 3.834 65.927 62.300 -0.344 0.000 1.051 90 V CB -1.420 30.147 31.823 -0.427 0.000 0.658 90 V HN -0.186 7.800 8.190 -0.340 0.000 0.455 91 A N -2.489 120.247 122.820 -0.139 0.000 2.178 91 A HA -0.226 4.024 4.320 -0.116 0.000 0.218 91 A C -1.037 176.484 177.584 -0.105 0.000 1.157 91 A CA 2.228 54.199 52.037 -0.110 0.000 0.689 91 A CB -0.327 18.623 19.000 -0.083 0.000 0.787 91 A HN -0.100 7.890 8.150 -0.133 0.080 0.465 92 E N -6.554 113.588 120.200 -0.096 0.000 2.630 92 E HA 0.110 4.420 4.350 -0.067 0.000 0.218 92 E C 0.164 176.730 176.600 -0.057 0.000 0.977 92 E CA -0.302 56.056 56.400 -0.071 0.000 1.038 92 E CB 0.578 30.244 29.700 -0.057 0.000 1.051 92 E HN -0.572 7.554 8.360 -0.106 0.171 0.487 93 L N 0.703 121.881 121.223 -0.074 0.000 2.262 93 L HA 0.076 4.407 4.340 -0.015 0.000 0.197 93 L C 1.197 178.042 176.870 -0.043 0.000 1.073 93 L CA 2.275 57.090 54.840 -0.041 0.000 0.800 93 L CB 1.540 43.578 42.059 -0.036 0.000 0.987 93 L HN -0.197 7.839 8.230 -0.107 0.130 0.470 94 V N -2.835 117.006 119.914 -0.120 0.000 2.287 94 V HA -0.454 3.597 4.120 -0.115 0.000 0.248 94 V C 1.734 177.818 176.094 -0.018 0.000 1.053 94 V CA 3.838 66.022 62.300 -0.194 0.000 1.027 94 V CB -1.775 29.667 31.823 -0.635 0.000 0.646 94 V HN -0.661 7.436 8.190 -0.155 0.000 0.447 95 A N -1.561 121.243 122.820 -0.027 0.000 2.019 95 A HA -0.171 4.262 4.320 0.102 -0.051 0.219 95 A C 1.555 179.165 177.584 0.043 0.000 1.164 95 A CA 2.594 54.654 52.037 0.038 0.000 0.644 95 A CB -0.594 18.407 19.000 0.002 0.000 0.805 95 A HN 0.347 8.446 8.150 -0.085 0.000 0.449 96 L N -3.929 117.309 121.223 0.026 0.000 2.567 96 L HA 0.047 4.402 4.340 0.024 0.000 0.225 96 L C 0.367 177.262 176.870 0.041 0.000 1.119 96 L CA 0.746 55.602 54.840 0.026 0.000 0.871 96 L CB -0.175 41.892 42.059 0.013 0.000 1.036 96 L HN -0.596 7.494 8.230 0.007 0.144 0.459 97 N N -1.958 116.782 118.700 0.067 0.000 2.235 97 N HA 0.208 4.984 4.740 0.060 0.000 0.231 97 N C -0.202 175.376 175.510 0.114 0.000 1.177 97 N CA -0.218 52.882 53.050 0.084 0.000 0.874 97 N CB 1.020 39.559 38.487 0.086 0.000 1.097 97 N HN -0.403 7.819 8.380 0.075 0.203 0.518 98 G N -2.649 106.213 108.800 0.103 0.000 2.192 98 G HA2 -0.247 3.716 3.960 0.005 0.000 0.193 98 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.193 98 G C -0.948 173.942 174.900 -0.016 0.000 0.999 98 G CA -0.207 44.910 45.100 0.029 0.000 0.659 98 G HN -0.553 7.726 8.290 0.089 0.064 0.503 99 F N -0.749 119.145 119.950 -0.094 0.000 2.348 99 F HA 0.009 4.515 4.527 -0.109 -0.045 0.308 99 F C 0.524 176.282 175.800 -0.071 0.000 1.175 99 F CA -0.384 57.549 58.000 -0.111 0.000 1.080 99 F CB 0.708 39.602 39.000 -0.175 0.000 1.341 99 F HN -0.362 8.158 8.300 0.366 0.000 0.518 100 K N 0.937 121.427 120.400 0.150 0.000 2.025 100 K HA 0.011 4.362 4.320 0.052 0.000 0.211 100 K C -0.262 176.379 176.600 0.067 0.000 1.029 100 K CA 1.031 57.364 56.287 0.076 0.000 0.948 100 K CB 1.168 33.702 32.500 0.056 0.000 0.768 100 K HN 0.117 8.483 8.250 0.194 0.000 0.446 101 S N -1.714 114.025 115.700 0.065 0.000 2.572 101 S HA 0.160 4.654 4.470 0.041 0.000 0.274 101 S C -2.616 172.008 174.600 0.041 0.000 1.150 101 S CA -0.051 58.184 58.200 0.058 0.000 0.944 101 S CB 3.048 66.304 63.200 0.093 0.000 1.071 101 S HN -0.054 8.301 8.310 0.074 0.000 0.479 102 A N 3.990 126.824 122.820 0.024 0.000 2.469 102 A HA 0.661 5.068 4.320 -0.121 -0.159 0.299 102 A C -2.006 175.592 177.584 0.024 0.000 1.098 102 A CA -1.155 50.857 52.037 -0.042 0.000 0.737 102 A CB 3.570 22.493 19.000 -0.129 0.000 1.312 102 A HN 0.338 8.493 8.150 0.007 0.000 0.414 103 Y N -1.385 118.690 120.300 -0.376 0.000 2.588 103 Y HA 0.229 4.674 4.550 -0.176 0.000 0.343 103 Y C -1.780 174.038 175.900 -0.137 0.000 1.065 103 Y CA -0.498 57.416 58.100 -0.309 0.000 1.038 103 Y CB 4.685 42.755 38.460 -0.650 0.000 1.297 103 Y HN -0.321 7.860 8.280 -0.166 0.000 0.467 104 A N -0.609 122.292 122.820 0.135 0.000 2.389 104 A HA 0.404 4.837 4.320 0.189 0.000 0.293 104 A C -1.795 175.946 177.584 0.262 0.000 1.186 104 A CA -1.873 50.266 52.037 0.169 0.000 0.828 104 A CB 2.900 21.946 19.000 0.075 0.000 1.369 104 A HN 0.175 8.374 8.150 0.082 0.000 0.446 105 I N -0.414 120.302 120.570 0.242 0.000 2.436 105 I HA 0.246 4.559 4.170 0.238 0.000 0.289 105 I C -1.760 174.455 176.117 0.164 0.000 1.010 105 I CA -1.721 59.723 61.300 0.240 0.000 1.098 105 I CB 3.135 41.328 38.000 0.321 0.000 1.266 105 I HN 0.113 8.447 8.210 0.206 0.000 0.434 106 K N 9.317 129.793 120.400 0.128 0.000 2.319 106 K HA -0.104 4.272 4.320 0.093 0.000 0.265 106 K C -0.211 176.443 176.600 0.090 0.000 1.000 106 K CA 1.672 58.016 56.287 0.096 0.000 0.943 106 K CB 0.743 33.287 32.500 0.074 0.000 0.950 106 K HN 0.197 8.525 8.250 0.130 0.000 0.485 107 D N -2.681 117.768 120.400 0.081 0.000 3.059 107 D HA -0.382 4.314 4.640 0.093 0.000 0.213 107 D C 0.138 176.428 176.300 -0.017 0.000 1.144 107 D CA 1.797 55.827 54.000 0.051 0.000 0.975 107 D CB -0.702 40.115 40.800 0.029 0.000 1.125 107 D HN 0.389 8.815 8.370 0.093 0.000 0.412 108 G N -1.646 107.184 108.800 0.049 0.000 2.634 108 G HA2 -0.530 3.484 3.960 0.122 0.000 0.309 108 G HA3 -0.530 3.567 3.960 -0.006 -0.141 0.309 108 G C -0.714 174.212 174.900 0.043 0.000 1.265 108 G CA 1.017 46.146 45.100 0.047 0.000 0.998 108 G HN -0.527 7.730 8.290 0.094 0.089 0.551 109 A N 2.513 125.287 122.820 -0.076 0.000 1.909 109 A HA -0.111 4.269 4.320 0.101 0.000 0.209 109 A C 1.533 178.923 177.584 -0.324 0.000 1.247 109 A CA 2.492 54.471 52.037 -0.095 0.000 0.660 109 A CB 0.859 19.825 19.000 -0.056 0.000 0.910 109 A HN -0.191 7.752 8.150 -0.151 0.116 0.465 110 E N -2.007 117.834 120.200 -0.598 0.000 2.474 110 E HA 0.129 4.195 4.350 -0.472 0.000 0.195 110 E C 0.404 176.449 176.600 -0.925 0.000 1.039 110 E CA -0.619 55.337 56.400 -0.740 0.000 0.881 110 E CB 1.262 30.574 29.700 -0.646 0.000 0.970 110 E HN 0.007 7.972 8.360 -0.659 0.000 0.486 111 G N 0.058 108.324 108.800 -0.889 0.000 2.699 111 G HA2 0.021 3.933 3.960 -0.080 0.000 0.246 111 G HA3 0.021 4.002 3.960 -0.164 -0.119 0.246 111 G C -0.431 174.415 174.900 -0.089 0.000 1.219 111 G CA -0.998 43.907 45.100 -0.324 0.000 0.866 111 G HN -0.398 7.380 8.290 -0.767 0.052 0.572 112 P HA -0.110 4.321 4.420 0.018 0.000 0.225 112 P C -0.609 176.686 177.300 -0.008 0.000 1.148 112 P CA 1.395 64.511 63.100 0.026 0.000 0.779 112 P CB 0.486 32.218 31.700 0.054 0.000 0.780 113 R N -6.035 114.458 120.500 -0.013 0.000 2.592 113 R HA 0.284 4.604 4.340 -0.033 0.000 0.439 113 R C -0.501 175.785 176.300 -0.023 0.000 0.995 113 R CA -1.007 55.081 56.100 -0.020 0.000 1.141 113 R CB 0.804 31.102 30.300 -0.003 0.000 1.495 113 R HN -0.222 7.993 8.270 -0.004 0.052 0.579 114 G N 0.093 108.869 108.800 -0.041 0.000 2.570 114 G HA2 0.012 3.992 3.960 0.034 0.000 0.276 114 G HA3 0.012 4.135 3.960 -0.060 -0.199 0.276 114 G C -0.193 174.726 174.900 0.031 0.000 1.346 114 G CA -0.872 44.222 45.100 -0.009 0.000 1.034 114 G HN -0.334 7.787 8.290 -0.073 0.125 0.512 115 W N 1.098 122.345 121.300 -0.089 0.000 2.302 115 W HA -0.350 4.299 4.660 -0.017 0.000 0.320 115 W C 1.764 178.197 176.519 -0.145 0.000 1.241 115 W CA 3.467 60.781 57.345 -0.051 0.000 1.264 115 W CB 0.331 29.838 29.460 0.079 0.000 1.154 115 W HN 0.183 8.416 8.180 0.273 0.111 0.483 116 L N -4.742 116.493 121.223 0.020 0.000 2.012 116 L HA -0.413 3.836 4.340 -0.151 0.000 0.210 116 L C 1.887 178.676 176.870 -0.134 0.000 1.073 116 L CA 2.935 57.661 54.840 -0.190 0.000 0.748 116 L CB -0.481 41.321 42.059 -0.428 0.000 0.891 116 L HN -0.512 7.689 8.230 -0.048 0.000 0.431 117 N N -4.179 114.451 118.700 -0.117 0.000 2.441 117 N HA -0.057 4.626 4.740 -0.094 0.000 0.225 117 N C -1.312 174.143 175.510 -0.092 0.000 1.208 117 N CA 0.720 53.713 53.050 -0.095 0.000 0.847 117 N CB -0.864 37.575 38.487 -0.080 0.000 1.121 117 N HN 0.012 8.321 8.380 -0.118 0.000 0.479 118 S N -2.059 113.566 115.700 -0.125 0.000 2.993 118 S HA 0.153 4.551 4.470 -0.121 0.000 0.257 118 S C -0.486 173.994 174.600 -0.200 0.000 0.997 118 S CA -1.227 56.876 58.200 -0.161 0.000 1.191 118 S CB 0.692 63.772 63.200 -0.201 0.000 1.143 118 S HN -0.669 7.450 8.310 -0.131 0.112 0.655 119 S N -0.683 114.920 115.700 -0.162 0.000 3.127 119 S HA -0.314 4.093 4.470 -0.106 0.000 0.281 119 S C -0.294 174.167 174.600 -0.231 0.000 1.293 119 S CA 1.661 59.769 58.200 -0.152 0.000 1.156 119 S CB -0.433 62.693 63.200 -0.125 0.000 1.389 119 S HN -0.312 7.921 8.310 -0.128 0.000 0.672 120 L N 1.160 122.176 121.223 -0.345 0.000 2.439 120 L HA 0.219 4.113 4.340 -0.743 0.000 0.261 120 L C -2.026 174.780 176.870 -0.106 0.000 1.153 120 L CA -1.575 52.929 54.840 -0.560 0.000 0.808 120 L CB 0.088 41.432 42.059 -1.191 0.000 1.126 120 L HN -0.738 7.229 8.230 -0.317 0.073 0.460 121 P HA 0.129 4.650 4.420 0.167 0.000 0.277 121 P C -1.907 175.719 177.300 0.544 0.000 1.240 121 P CA -0.590 62.644 63.100 0.222 0.000 0.798 121 P CB 1.261 33.047 31.700 0.143 0.000 0.979 122 W N 1.551 122.936 121.300 0.141 0.000 3.029 122 W HA 0.213 4.987 4.660 0.108 -0.049 0.339 122 W C -2.046 174.509 176.519 0.060 0.000 1.198 122 W CA -1.501 55.908 57.345 0.107 0.000 1.148 122 W CB 4.343 33.857 29.460 0.090 0.000 1.451 122 W HN -0.303 8.094 8.180 0.362 0.000 0.564 123 I N -0.494 119.805 120.570 -0.452 0.000 3.194 123 I HA 0.050 4.167 4.170 -0.089 0.000 0.271 123 I C -1.216 174.858 176.117 -0.072 0.000 1.150 123 I CA 1.255 62.406 61.300 -0.247 0.000 1.440 123 I CB 1.334 39.137 38.000 -0.328 0.000 1.276 123 I HN 0.437 7.809 8.210 -1.397 0.000 0.457 124 E N -2.510 117.651 120.200 -0.064 0.000 8.964 124 E HA -0.327 4.493 4.350 0.452 -0.199 0.468 124 E C -2.680 173.987 176.600 0.112 0.000 1.286 124 E CA -0.053 56.496 56.400 0.249 0.000 2.235 124 E CB -1.699 28.218 29.700 0.363 0.000 1.018 124 E HN -0.565 7.413 8.360 -0.637 0.000 0.273 125 P HA -0.013 4.449 4.420 0.069 0.000 0.306 125 P C -0.362 176.976 177.300 0.064 0.000 1.301 125 P CA 0.144 63.295 63.100 0.086 0.000 0.744 125 P CB 0.669 32.424 31.700 0.091 0.000 1.400 126 K N -0.971 119.458 120.400 0.049 0.000 2.180 126 K HA -0.048 4.293 4.320 0.035 0.000 0.251 126 K C -0.442 176.184 176.600 0.044 0.000 1.014 126 K CA -0.037 56.274 56.287 0.039 0.000 0.913 126 K CB 0.788 33.305 32.500 0.029 0.000 1.008 126 K HN -0.024 8.255 8.250 0.049 0.000 0.490 127 K N 0.382 120.804 120.400 0.037 0.000 2.448 127 K HA -0.134 4.210 4.320 0.041 0.000 0.278 127 K C -0.072 176.547 176.600 0.030 0.000 1.009 127 K CA 0.809 57.117 56.287 0.035 0.000 0.995 127 K CB 0.027 32.545 32.500 0.029 0.000 0.917 127 K HN 0.101 8.370 8.250 0.032 0.000 0.481 128 T N 1.948 116.520 114.554 0.030 0.000 0.000 128 T HA 0.106 4.470 4.350 0.023 0.000 0.000 128 T C -1.389 173.324 174.700 0.022 0.000 0.000 128 T CA -0.982 61.133 62.100 0.025 0.000 0.000 128 T CB 1.325 70.210 68.868 0.029 0.000 0.000 128 T HN -0.146 8.114 8.240 0.032 0.000 0.000 129 S N 1.165 116.877 115.700 0.019 0.000 2.620 129 S HA 0.239 4.718 4.470 0.016 0.000 0.244 129 S C -1.105 173.503 174.600 0.014 0.000 1.192 129 S CA 0.294 58.503 58.200 0.016 0.000 1.148 129 S CB 0.367 63.575 63.200 0.014 0.000 1.106 129 S HN 0.172 8.493 8.310 0.018 0.000 0.474 130 G N 3.375 112.184 108.800 0.014 0.000 3.411 130 G HA2 0.003 3.969 3.960 0.011 0.000 0.241 130 G HA3 0.003 3.970 3.960 0.013 0.000 0.241 130 G C -1.455 173.453 174.900 0.013 0.000 3.906 130 G CA 0.499 45.606 45.100 0.012 0.000 0.435 130 G HN -0.217 8.083 8.290 0.016 0.000 0.284 131 P HA -0.069 4.358 4.420 0.012 0.000 0.216 131 P C 1.082 178.387 177.300 0.009 0.000 1.153 131 P CA 1.160 64.266 63.100 0.010 0.000 0.844 131 P CB 0.305 32.010 31.700 0.007 0.000 0.787 132 S N -4.121 111.583 115.700 0.007 0.000 2.507 132 S HA -0.161 4.312 4.470 0.006 0.000 0.235 132 S C 1.286 175.890 174.600 0.008 0.000 0.988 132 S CA 1.753 59.957 58.200 0.006 0.000 0.944 132 S CB -0.561 62.642 63.200 0.005 0.000 0.762 132 S HN -0.057 8.257 8.310 0.007 0.000 0.526 133 S N 1.156 116.861 115.700 0.009 0.000 2.515 133 S HA -0.096 4.380 4.470 0.009 0.000 0.231 133 S C 0.160 174.767 174.600 0.012 0.000 0.987 133 S CA 0.594 58.801 58.200 0.010 0.000 0.936 133 S CB 0.270 63.477 63.200 0.012 0.000 0.766 133 S HN -0.424 7.716 8.310 0.010 0.176 0.528 134 G N 0.000 108.808 108.800 0.013 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 134 G CA 0.000 45.109 45.100 0.016 0.000 0.502 134 G HN 0.000 8.148 8.290 0.012 0.150 0.925