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 1z8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPYGHQSGAV YVGNYKVVNR HLATHVDWQN CVWEDYNRDL LVSTTTAHGC DATA SEQUENCE DTIARCQCTT GVYFCASKSK HYPVSFEGPG LVEVQESEYY PKRYQSHVLL DATA SEQUENCE ATGFSEPGDA GGILRCEHGV IGLVTMGGEG VVGFADVRDL LWLEDDAMEQ 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 3.993 3.960 0.056 0.000 0.244 1 G C 0.000 174.985 174.900 0.143 0.000 0.946 1 G CA 0.000 45.157 45.100 0.094 0.000 0.502 2 P HA 0.281 4.774 4.420 0.121 0.000 0.275 2 P C -1.672 175.704 177.300 0.128 0.000 1.266 2 P CA -0.791 62.363 63.100 0.090 0.000 0.793 2 P CB 1.050 32.753 31.700 0.005 0.000 1.074 3 Y N -3.133 117.180 120.300 0.022 0.000 2.773 3 Y HA -0.007 4.568 4.550 0.041 0.000 0.263 3 Y C 0.162 176.098 175.900 0.060 0.000 1.106 3 Y CA 0.204 58.328 58.100 0.040 0.000 1.153 3 Y CB 0.918 39.402 38.460 0.039 0.000 1.388 3 Y HN 0.101 8.480 8.280 0.165 0.000 0.514 4 G N 0.784 109.717 108.800 0.222 0.000 2.365 4 G HA2 -0.171 3.913 3.960 0.207 0.000 0.249 4 G HA3 -0.171 3.883 3.960 0.157 0.000 0.249 4 G C -0.602 174.379 174.900 0.136 0.000 1.288 4 G CA -0.149 45.058 45.100 0.179 0.000 0.887 4 G HN -0.155 8.267 8.290 0.221 0.000 0.524 5 H N 0.206 119.327 119.070 0.085 0.000 2.499 5 H HA 0.297 4.877 4.556 0.040 0.000 0.340 5 H C -0.820 174.544 175.328 0.059 0.000 1.148 5 H CA -0.513 55.565 56.048 0.050 0.000 1.215 5 H CB 1.526 31.300 29.762 0.019 0.000 1.529 5 H HN 0.077 8.512 8.280 0.258 0.000 0.510 6 Q N 1.695 121.630 119.800 0.226 0.000 2.438 6 Q HA 0.064 4.515 4.340 0.185 0.000 0.272 6 Q C -1.253 174.845 176.000 0.163 0.000 0.994 6 Q CA 0.119 56.037 55.803 0.191 0.000 0.887 6 Q CB 1.182 30.010 28.738 0.151 0.000 1.432 6 Q HN 0.250 8.523 8.270 0.005 0.000 0.392 7 S N 1.050 116.827 115.700 0.128 0.000 2.506 7 S HA 0.113 4.646 4.470 0.105 0.000 0.230 7 S C 0.476 175.134 174.600 0.097 0.000 1.066 7 S CA 0.231 58.492 58.200 0.102 0.000 0.940 7 S CB 0.655 63.898 63.200 0.073 0.000 0.818 7 S HN 0.316 8.685 8.310 0.100 0.000 0.518 8 G N 1.402 110.264 108.800 0.104 0.000 2.203 8 G HA2 -0.271 3.772 3.960 0.140 0.000 0.263 8 G HA3 -0.271 3.760 3.960 0.118 0.000 0.263 8 G C -2.073 172.890 174.900 0.105 0.000 1.012 8 G CA 0.067 45.238 45.100 0.118 0.000 0.749 8 G HN -0.011 8.338 8.290 0.099 0.000 0.512 9 A N -3.218 119.659 122.820 0.095 0.000 2.511 9 A HA 0.146 4.515 4.320 0.081 0.000 0.293 9 A C -2.533 175.101 177.584 0.083 0.000 1.098 9 A CA -0.435 51.655 52.037 0.088 0.000 0.643 9 A CB 2.600 21.656 19.000 0.093 0.000 1.302 9 A HN -1.043 7.122 8.150 0.089 0.038 0.446 10 V N -0.450 119.505 119.914 0.067 0.000 2.349 10 V HA 0.179 4.338 4.120 0.066 0.000 0.284 10 V C -1.825 174.306 176.094 0.061 0.000 1.014 10 V CA -1.035 61.297 62.300 0.054 0.000 0.826 10 V CB 1.244 33.072 31.823 0.007 0.000 1.009 10 V HN -0.085 8.135 8.190 0.050 0.000 0.431 11 Y N 8.793 129.082 120.300 -0.017 0.000 2.383 11 Y HA -0.028 4.517 4.550 -0.008 0.000 0.344 11 Y C -1.921 173.969 175.900 -0.017 0.000 0.986 11 Y CA 0.159 58.253 58.100 -0.011 0.000 1.175 11 Y CB 1.337 39.795 38.460 -0.003 0.000 1.152 11 Y HN -0.243 8.168 8.280 0.218 0.000 0.511 12 V N 5.393 125.278 119.914 -0.048 0.000 2.349 12 V HA 0.356 4.490 4.120 0.024 0.000 0.284 12 V C 0.321 176.404 176.094 -0.019 0.000 1.014 12 V CA -1.531 60.756 62.300 -0.022 0.000 0.826 12 V CB 0.443 32.224 31.823 -0.069 0.000 1.009 12 V HN 0.264 8.323 8.190 -0.217 0.000 0.431 13 G N 8.858 117.691 108.800 0.055 0.000 2.685 13 G HA2 -0.474 3.638 3.960 0.230 0.000 0.329 13 G HA3 -0.474 3.468 3.960 0.031 0.037 0.329 13 G C 0.141 175.108 174.900 0.112 0.000 1.271 13 G CA 1.901 47.073 45.100 0.120 0.000 1.003 13 G HN 0.478 8.920 8.290 0.065 -0.113 0.549 14 N N 2.584 121.241 118.700 -0.072 0.000 2.314 14 N HA -0.003 4.685 4.740 -0.087 0.000 0.200 14 N C -1.364 173.960 175.510 -0.310 0.000 1.135 14 N CA -0.351 52.573 53.050 -0.210 0.000 0.835 14 N CB 0.364 38.665 38.487 -0.309 0.000 0.989 14 N HN 0.207 8.513 8.380 -0.124 0.000 0.478 15 Y N -0.809 119.368 120.300 -0.205 0.000 2.373 15 Y HA 0.709 5.309 4.550 -0.276 -0.216 0.336 15 Y C -1.775 173.857 175.900 -0.448 0.000 0.979 15 Y CA -2.760 55.148 58.100 -0.319 0.000 1.080 15 Y CB 2.767 40.983 38.460 -0.406 0.000 1.190 15 Y HN 0.228 8.217 8.280 -0.147 0.204 0.446 16 K N 4.770 124.976 120.400 -0.322 0.000 2.425 16 K HA 0.430 4.548 4.320 -0.523 -0.111 0.259 16 K C -1.780 174.676 176.600 -0.239 0.000 0.978 16 K CA -2.028 53.966 56.287 -0.488 0.000 0.883 16 K CB 2.766 34.781 32.500 -0.808 0.000 1.110 16 K HN 1.142 9.156 8.250 -0.197 0.119 0.436 17 V N 6.551 126.366 119.914 -0.164 0.000 2.370 17 V HA 1.081 5.483 4.120 -0.027 -0.298 0.279 17 V C -2.472 173.611 176.094 -0.018 0.000 1.029 17 V CA -1.745 60.521 62.300 -0.057 0.000 0.870 17 V CB 1.749 33.546 31.823 -0.044 0.000 0.984 17 V HN 0.244 8.330 8.190 -0.174 0.000 0.451 18 V N 5.908 125.813 119.914 -0.015 0.000 3.130 18 V HA 0.320 4.458 4.120 0.030 0.000 0.310 18 V C -2.335 173.768 176.094 0.015 0.000 1.158 18 V CA -3.768 58.529 62.300 -0.004 0.000 1.029 18 V CB 4.352 36.147 31.823 -0.046 0.000 1.057 18 V HN -0.079 8.093 8.190 -0.030 0.000 0.436 19 N N 2.794 121.527 118.700 0.054 0.000 2.407 19 N HA -0.161 4.812 4.740 0.094 -0.177 0.250 19 N C 0.958 176.530 175.510 0.104 0.000 1.236 19 N CA 1.602 54.706 53.050 0.091 0.000 0.879 19 N CB 0.601 39.161 38.487 0.121 0.000 1.088 19 N HN 0.460 8.878 8.380 0.064 0.000 0.450 20 R N 5.055 125.658 120.500 0.171 0.000 2.083 20 R HA -0.391 4.173 4.340 0.375 0.000 0.237 20 R C 2.614 179.165 176.300 0.418 0.000 1.137 20 R CA 3.550 59.854 56.100 0.340 0.000 0.951 20 R CB 0.014 30.508 30.300 0.324 0.000 0.851 20 R HN 0.857 9.090 8.270 0.145 0.124 0.434 21 H N -2.408 116.787 119.070 0.208 0.000 2.561 21 H HA -0.070 4.567 4.556 0.136 0.000 0.278 21 H C 0.556 175.926 175.328 0.071 0.000 1.014 21 H CA 2.455 58.573 56.048 0.117 0.000 1.211 21 H CB 0.152 29.941 29.762 0.045 0.000 1.365 21 H HN -0.495 8.191 8.280 0.341 -0.201 0.594 22 L N -1.986 119.366 121.223 0.214 0.000 2.701 22 L HA 0.143 4.570 4.340 0.146 0.000 0.238 22 L C -0.456 176.423 176.870 0.015 0.000 1.106 22 L CA -0.471 54.446 54.840 0.128 0.000 0.898 22 L CB 1.530 43.662 42.059 0.122 0.000 1.188 22 L HN -0.527 7.607 8.230 0.208 0.221 0.508 23 A N -1.125 121.629 122.820 -0.110 0.000 2.386 23 A HA 0.001 4.077 4.320 -0.406 0.000 0.248 23 A C -1.186 176.135 177.584 -0.438 0.000 1.082 23 A CA 0.173 51.856 52.037 -0.590 0.000 0.789 23 A CB 0.822 18.935 19.000 -1.478 0.000 1.025 23 A HN -0.542 7.494 8.150 0.021 0.126 0.490 24 T N -2.788 111.566 114.554 -0.333 0.000 2.936 24 T HA 0.183 4.681 4.350 0.247 0.000 0.282 24 T C 0.417 175.295 174.700 0.297 0.000 1.003 24 T CA -1.578 60.569 62.100 0.079 0.000 1.005 24 T CB 1.788 70.694 68.868 0.064 0.000 1.097 24 T HN -0.382 7.617 8.240 -0.401 0.000 0.532 25 H N 1.803 121.067 119.070 0.324 0.000 2.460 25 H HA -0.306 4.577 4.556 0.545 0.000 0.297 25 H C 1.637 177.101 175.328 0.226 0.000 1.103 25 H CA 3.710 59.961 56.048 0.338 0.000 1.292 25 H CB 0.188 30.055 29.762 0.174 0.000 1.376 25 H HN 0.560 9.080 8.280 0.400 0.000 0.531 26 V N -2.571 117.496 119.914 0.254 0.000 2.548 26 V HA -0.362 3.832 4.120 0.123 0.000 0.249 26 V C 1.588 177.722 176.094 0.067 0.000 1.055 26 V CA 2.763 65.139 62.300 0.126 0.000 1.065 26 V CB -0.504 31.362 31.823 0.070 0.000 0.681 26 V HN -0.440 7.855 8.190 0.225 0.030 0.462 27 D N 0.219 120.591 120.400 -0.047 0.000 2.117 27 D HA -0.210 4.347 4.640 -0.138 0.000 0.198 27 D C 0.796 176.982 176.300 -0.189 0.000 0.982 27 D CA 3.681 57.543 54.000 -0.230 0.000 0.828 27 D CB 0.080 40.551 40.800 -0.548 0.000 0.967 27 D HN -0.542 7.659 8.370 -0.047 0.141 0.464 28 W N -3.551 117.785 121.300 0.061 0.000 2.436 28 W HA -0.267 4.409 4.660 0.027 0.000 0.284 28 W C 2.725 179.291 176.519 0.079 0.000 1.225 28 W CA 2.280 59.655 57.345 0.049 0.000 1.271 28 W CB -0.243 29.229 29.460 0.019 0.000 1.114 28 W HN -0.559 7.670 8.180 0.081 0.000 0.559 29 Q N -1.275 118.711 119.800 0.310 0.000 2.096 29 Q HA -0.229 4.243 4.340 0.219 0.000 0.204 29 Q C 1.227 177.310 176.000 0.139 0.000 0.982 29 Q CA 3.051 58.978 55.803 0.206 0.000 0.850 29 Q CB -0.055 28.772 28.738 0.148 0.000 0.901 29 Q HN -0.257 8.106 8.270 0.332 0.106 0.422 30 N N -2.533 116.234 118.700 0.111 0.000 2.389 30 N HA 0.203 5.004 4.740 0.101 0.000 0.260 30 N C -1.875 173.691 175.510 0.094 0.000 1.191 30 N CA -1.009 52.098 53.050 0.095 0.000 0.885 30 N CB 0.376 38.908 38.487 0.075 0.000 1.162 30 N HN -0.446 7.995 8.380 0.102 0.000 0.512 31 C N 0.723 120.085 119.300 0.104 0.000 2.514 31 C HA -0.006 4.606 4.460 0.046 -0.125 0.392 31 C C 0.937 176.009 174.990 0.137 0.000 1.294 31 C CA 0.366 59.438 59.018 0.090 0.000 1.957 31 C CB 1.586 29.385 27.740 0.099 0.000 2.541 31 C HN -0.466 7.661 8.230 0.134 0.183 0.569 32 V N 5.420 125.429 119.914 0.158 0.000 2.795 32 V HA 0.410 4.658 4.120 0.213 0.000 0.243 32 V C -1.219 175.085 176.094 0.349 0.000 1.069 32 V CA 0.708 63.153 62.300 0.242 0.000 1.089 32 V CB 1.153 33.137 31.823 0.268 0.000 0.756 32 V HN 1.125 9.266 8.190 0.113 0.117 0.471 33 W N -0.148 121.226 121.300 0.124 0.000 3.033 33 W HA 0.352 5.099 4.660 0.146 0.000 0.336 33 W C -2.565 174.019 176.519 0.107 0.000 1.173 33 W CA -0.957 56.484 57.345 0.160 0.000 1.185 33 W CB 3.487 33.148 29.460 0.335 0.000 1.425 33 W HN -0.536 7.857 8.180 0.355 0.000 0.536 34 E N 5.335 124.818 120.200 -1.194 0.000 2.415 34 E HA 0.155 3.683 4.350 -1.651 -0.169 0.302 34 E C -2.702 173.249 176.600 -1.083 0.000 0.907 34 E CA 0.168 55.840 56.400 -1.214 0.000 0.798 34 E CB 3.313 32.818 29.700 -0.326 0.000 1.315 34 E HN 0.004 7.725 8.360 -1.064 0.000 0.396 35 D N 7.538 127.261 120.400 -1.128 0.000 2.392 35 D HA 0.340 4.775 4.640 -0.341 0.000 0.228 35 D C 0.471 176.634 176.300 -0.229 0.000 1.074 35 D CA -1.883 51.856 54.000 -0.435 0.000 0.838 35 D CB 1.495 42.276 40.800 -0.031 0.000 1.067 35 D HN 0.544 7.980 8.370 -1.556 0.000 0.511 36 Y N 5.102 125.368 120.300 -0.057 0.000 2.128 36 Y HA -0.375 4.194 4.550 0.031 0.000 0.284 36 Y C 1.254 177.207 175.900 0.089 0.000 1.154 36 Y CA 3.086 61.201 58.100 0.026 0.000 1.149 36 Y CB -0.711 37.766 38.460 0.028 0.000 0.976 36 Y HN 0.248 8.537 8.280 0.015 0.000 0.505 37 N N -0.529 117.850 118.700 -0.536 0.000 2.289 37 N HA -0.313 4.485 4.740 0.098 0.000 0.184 37 N C 1.462 176.956 175.510 -0.026 0.000 1.016 37 N CA 3.068 56.010 53.050 -0.179 0.000 0.872 37 N CB -0.305 37.989 38.487 -0.322 0.000 0.973 37 N HN 0.094 7.490 8.380 -1.641 0.000 0.433 38 R N -2.441 118.038 120.500 -0.035 0.000 2.334 38 R HA 0.080 4.598 4.340 0.079 -0.130 0.212 38 R C -0.918 175.424 176.300 0.070 0.000 0.897 38 R CA -0.476 55.667 56.100 0.072 0.000 1.056 38 R CB 0.538 30.947 30.300 0.181 0.000 1.046 38 R HN -0.406 7.782 8.270 -0.129 0.004 0.513 39 D N -2.012 118.421 120.400 0.055 0.000 2.811 39 D HA -0.283 4.428 4.640 0.119 0.000 0.231 39 D C -1.822 174.525 176.300 0.078 0.000 1.157 39 D CA 1.624 55.669 54.000 0.074 0.000 0.716 39 D CB -0.778 40.021 40.800 -0.001 0.000 1.077 39 D HN -0.289 7.909 8.370 0.046 0.199 0.428 40 L N -2.898 118.355 121.223 0.049 0.000 2.388 40 L HA 0.865 5.427 4.340 0.093 -0.166 0.264 40 L C -2.879 173.880 176.870 -0.184 0.000 0.998 40 L CA -1.230 53.668 54.840 0.096 0.000 0.817 40 L CB 4.452 46.708 42.059 0.328 0.000 1.338 40 L HN -0.623 7.584 8.230 -0.004 0.021 0.414 41 L N -1.989 119.218 121.223 -0.027 0.000 2.415 41 L HA 0.721 4.684 4.340 -0.774 -0.087 0.256 41 L C -2.879 174.118 176.870 0.211 0.000 1.010 41 L CA -1.508 53.241 54.840 -0.153 0.000 0.826 41 L CB 3.622 45.558 42.059 -0.205 0.000 1.405 41 L HN 0.228 8.505 8.230 0.079 0.000 0.410 42 V N 1.068 121.186 119.914 0.341 0.000 2.448 42 V HA 0.520 4.815 4.120 -0.030 -0.193 0.295 42 V C -0.890 175.179 176.094 -0.041 0.000 1.025 42 V CA -1.762 60.574 62.300 0.060 0.000 0.859 42 V CB 2.327 34.017 31.823 -0.222 0.000 0.988 42 V HN 0.977 9.297 8.190 0.426 0.125 0.431 43 S N 6.347 121.997 115.700 -0.084 0.000 2.600 43 S HA 0.760 5.375 4.470 0.022 -0.132 0.300 43 S C -0.462 174.172 174.600 0.056 0.000 1.087 43 S CA -1.794 56.391 58.200 -0.025 0.000 0.965 43 S CB 2.942 66.095 63.200 -0.079 0.000 1.089 43 S HN 0.833 8.960 8.310 -0.125 0.107 0.496 44 T N 0.607 115.236 114.554 0.125 0.000 2.907 44 T HA 0.807 5.518 4.350 0.186 -0.249 0.284 44 T C 0.309 175.032 174.700 0.038 0.000 1.004 44 T CA -1.492 60.691 62.100 0.139 0.000 1.063 44 T CB 1.475 70.451 68.868 0.181 0.000 0.992 44 T HN 0.056 8.362 8.240 0.111 0.000 0.483 45 T N 1.885 116.441 114.554 0.003 0.000 2.865 45 T HA 0.398 4.784 4.350 0.060 0.000 0.294 45 T C -0.011 174.700 174.700 0.018 0.000 1.119 45 T CA -1.772 60.358 62.100 0.050 0.000 1.007 45 T CB 2.473 71.441 68.868 0.166 0.000 1.225 45 T HN -0.002 8.112 8.240 -0.036 0.104 0.515 46 T N 3.031 117.600 114.554 0.026 0.000 3.031 46 T HA 0.024 4.332 4.350 -0.069 0.000 0.254 46 T C 0.314 174.975 174.700 -0.065 0.000 1.060 46 T CA 0.350 62.430 62.100 -0.034 0.000 1.135 46 T CB 0.358 69.212 68.868 -0.023 0.000 0.896 46 T HN 0.352 8.626 8.240 0.058 0.000 0.472 47 A N 2.788 125.616 122.820 0.013 0.000 2.362 47 A HA 0.131 4.420 4.320 -0.052 0.000 0.276 47 A C -0.364 177.280 177.584 0.101 0.000 1.153 47 A CA -0.413 51.628 52.037 0.006 0.000 0.813 47 A CB 0.554 19.548 19.000 -0.009 0.000 1.081 47 A HN -0.688 7.502 8.150 0.066 0.000 0.507 48 H N 2.085 121.188 119.070 0.055 0.000 2.948 48 H HA -0.189 4.540 4.556 0.082 -0.124 0.351 48 H C 0.994 176.386 175.328 0.106 0.000 1.079 48 H CA 0.260 56.350 56.048 0.069 0.000 1.407 48 H CB 0.966 30.739 29.762 0.018 0.000 1.373 48 H HN 0.333 8.618 8.280 0.009 0.000 0.605 49 G N 1.157 110.170 108.800 0.355 0.000 2.588 49 G HA2 -0.041 4.104 3.960 0.308 0.000 0.281 49 G HA3 -0.041 4.301 3.960 0.403 -0.140 0.281 49 G C -1.254 173.708 174.900 0.103 0.000 1.236 49 G CA -0.103 45.190 45.100 0.322 0.000 0.969 49 G HN 0.438 8.944 8.290 0.359 0.000 0.504 50 C N -0.218 119.117 119.300 0.058 0.000 2.994 50 C HA 0.196 4.647 4.460 -0.015 0.000 0.250 50 C C -1.446 173.539 174.990 -0.008 0.000 1.814 50 C CA -0.779 58.235 59.018 -0.006 0.000 1.730 50 C CB -0.007 27.704 27.740 -0.048 0.000 3.258 50 C HN 0.303 8.592 8.230 0.098 0.000 0.472 51 D N 1.070 121.479 120.400 0.016 0.000 2.819 51 D HA 0.297 4.926 4.640 -0.020 0.000 0.232 51 D C -1.647 174.647 176.300 -0.010 0.000 1.160 51 D CA -0.723 53.276 54.000 -0.000 0.000 0.858 51 D CB 3.829 44.639 40.800 0.017 0.000 1.610 51 D HN -0.550 7.845 8.370 0.042 0.000 0.481 52 T N 2.472 117.014 114.554 -0.019 0.000 2.815 52 T HA 0.303 4.638 4.350 -0.023 0.000 0.289 52 T C -0.969 173.722 174.700 -0.015 0.000 1.000 52 T CA -0.555 61.533 62.100 -0.020 0.000 0.958 52 T CB 1.449 70.304 68.868 -0.022 0.000 0.944 52 T HN 0.168 8.395 8.240 -0.022 0.000 0.442 53 I N 5.195 125.753 120.570 -0.020 0.000 2.588 53 I HA -0.220 4.116 4.170 -0.019 -0.177 0.283 53 I C -1.365 174.750 176.117 -0.003 0.000 1.119 53 I CA 0.056 61.344 61.300 -0.019 0.000 1.419 53 I CB -0.289 37.689 38.000 -0.037 0.000 1.394 53 I HN 0.638 8.832 8.210 -0.026 0.000 0.562 54 A N 6.315 129.139 122.820 0.007 0.000 2.301 54 A HA 0.082 4.427 4.320 0.042 0.000 0.298 54 A C -1.011 176.571 177.584 -0.003 0.000 1.185 54 A CA -0.752 51.302 52.037 0.027 0.000 0.830 54 A CB 1.471 20.512 19.000 0.068 0.000 1.112 54 A HN 0.343 8.421 8.150 -0.001 0.072 0.508 55 R N 2.544 123.040 120.500 -0.007 0.000 2.555 55 R HA 0.075 4.406 4.340 -0.014 0.000 0.272 55 R C -0.659 175.608 176.300 -0.055 0.000 1.089 55 R CA -0.002 56.086 56.100 -0.020 0.000 1.126 55 R CB -0.318 29.977 30.300 -0.007 0.000 1.250 55 R HN -0.248 7.996 8.270 0.008 0.032 0.551 56 C N -4.082 115.157 119.300 -0.102 0.000 2.345 56 C HA 0.241 4.602 4.460 -0.165 0.000 0.370 56 C C -0.852 174.073 174.990 -0.108 0.000 1.209 56 C CA -2.163 56.743 59.018 -0.187 0.000 2.133 56 C CB 2.928 30.374 27.740 -0.489 0.000 2.293 56 C HN -0.415 7.655 8.230 -0.078 0.113 0.544 57 Q N -0.520 119.223 119.800 -0.094 0.000 2.129 57 Q HA 0.270 4.592 4.340 -0.030 0.000 0.274 57 Q C -0.794 175.209 176.000 0.005 0.000 0.854 57 Q CA -1.115 54.668 55.803 -0.033 0.000 1.123 57 Q CB 0.361 29.089 28.738 -0.016 0.000 1.226 57 Q HN 0.363 8.557 8.270 -0.126 0.000 0.454 58 C N 0.634 119.934 119.300 -0.000 0.000 2.596 58 C HA -0.001 4.487 4.460 0.046 0.000 0.414 58 C C 1.630 176.721 174.990 0.168 0.000 1.396 58 C CA -0.315 58.744 59.018 0.068 0.000 1.698 58 C CB -0.572 27.222 27.740 0.090 0.000 2.572 58 C HN -0.199 7.934 8.230 -0.063 0.060 0.604 59 T N 1.489 116.132 114.554 0.149 0.000 3.113 59 T HA -0.136 4.487 4.350 0.298 -0.094 0.263 59 T C -0.696 174.098 174.700 0.156 0.000 1.143 59 T CA 2.059 64.281 62.100 0.203 0.000 1.090 59 T CB 0.511 69.451 68.868 0.120 0.000 0.922 59 T HN 0.181 8.481 8.240 0.100 0.000 0.521 60 T N -3.594 111.020 114.554 0.100 0.000 2.807 60 T HA 0.333 4.524 4.350 -0.265 0.000 0.279 60 T C -0.994 173.733 174.700 0.045 0.000 0.993 60 T CA -2.080 59.989 62.100 -0.050 0.000 0.970 60 T CB 2.079 70.934 68.868 -0.021 0.000 0.950 60 T HN -0.742 7.508 8.240 0.131 0.068 0.441 61 G N 3.211 111.947 108.800 -0.106 0.000 2.782 61 G HA2 0.658 4.716 3.960 0.163 0.000 0.304 61 G HA3 0.658 4.926 3.960 0.513 0.000 0.304 61 G C -3.430 171.528 174.900 0.096 0.000 1.315 61 G CA -0.195 45.009 45.100 0.172 0.000 0.791 61 G HN 0.208 8.207 8.290 -0.485 0.000 0.519 62 V N -0.315 119.719 119.914 0.200 0.000 2.577 62 V HA 0.741 5.100 4.120 0.087 -0.187 0.303 62 V C -2.475 173.760 176.094 0.235 0.000 1.042 62 V CA -2.667 59.728 62.300 0.159 0.000 0.872 62 V CB 3.209 35.122 31.823 0.150 0.000 0.998 62 V HN -0.252 8.081 8.190 0.238 0.000 0.423 63 Y N 5.622 126.085 120.300 0.272 0.000 2.487 63 Y HA 0.505 5.094 4.550 0.064 0.000 0.337 63 Y C -2.499 173.622 175.900 0.368 0.000 1.076 63 Y CA -4.118 54.122 58.100 0.234 0.000 1.115 63 Y CB 2.239 40.915 38.460 0.360 0.000 1.235 63 Y HN 0.822 9.001 8.280 -0.016 0.091 0.468 64 F N 1.692 121.896 119.950 0.424 0.000 2.385 64 F HA 0.406 5.215 4.527 0.244 -0.136 0.336 64 F C -0.400 175.666 175.800 0.445 0.000 1.100 64 F CA -0.761 57.437 58.000 0.329 0.000 1.116 64 F CB 2.615 41.745 39.000 0.216 0.000 1.166 64 F HN 0.261 8.933 8.300 0.621 0.000 0.511 65 C N 6.540 125.712 119.300 -0.212 0.000 2.455 65 C HA 0.518 5.207 4.460 0.109 -0.163 0.320 65 C C -0.926 173.891 174.990 -0.289 0.000 1.226 65 C CA -2.523 56.431 59.018 -0.106 0.000 1.569 65 C CB 3.304 30.973 27.740 -0.120 0.000 2.200 65 C HN 0.004 7.783 8.230 -0.753 0.000 0.491 66 A N 8.324 131.091 122.820 -0.089 0.000 1.872 66 A HA -0.158 4.139 4.320 -0.039 0.000 0.214 66 A C 1.267 178.810 177.584 -0.069 0.000 1.187 66 A CA 2.497 54.506 52.037 -0.047 0.000 0.614 66 A CB -0.041 18.975 19.000 0.027 0.000 0.826 66 A HN 0.701 8.840 8.150 -0.018 0.000 0.442 67 S N -4.083 111.574 115.700 -0.073 0.000 2.348 67 S HA -0.313 4.134 4.470 -0.039 0.000 0.221 67 S C 1.206 175.758 174.600 -0.080 0.000 1.033 67 S CA 3.004 61.165 58.200 -0.064 0.000 1.010 67 S CB 0.282 63.443 63.200 -0.065 0.000 0.891 67 S HN -0.012 8.255 8.310 -0.071 0.000 0.442 68 K N -0.838 119.485 120.400 -0.129 0.000 2.217 68 K HA -0.076 4.210 4.320 -0.057 0.000 0.202 68 K C 0.493 177.017 176.600 -0.126 0.000 1.051 68 K CA 0.269 56.490 56.287 -0.110 0.000 0.952 68 K CB 0.159 32.575 32.500 -0.140 0.000 0.736 68 K HN -0.447 7.706 8.250 -0.161 0.000 0.453 69 S N -5.049 110.506 115.700 -0.243 0.000 3.445 69 S HA -0.445 3.861 4.470 -0.418 -0.087 0.319 69 S C -1.327 173.092 174.600 -0.301 0.000 1.209 69 S CA 1.496 59.531 58.200 -0.275 0.000 0.934 69 S CB -0.749 62.428 63.200 -0.039 0.000 0.999 69 S HN 0.024 7.959 8.310 -0.272 0.211 0.582 70 K N -2.788 117.387 120.400 -0.374 0.000 2.409 70 K HA 0.290 4.724 4.320 0.191 0.000 0.252 70 K C -1.986 174.604 176.600 -0.018 0.000 1.036 70 K CA -1.980 54.274 56.287 -0.055 0.000 0.871 70 K CB 2.823 35.339 32.500 0.027 0.000 1.374 70 K HN -0.666 7.297 8.250 -0.396 0.049 0.459 71 H N -0.929 118.272 119.070 0.217 0.000 2.610 71 H HA 0.287 5.175 4.556 0.350 -0.122 0.336 71 H C -1.102 174.272 175.328 0.078 0.000 1.087 71 H CA -0.666 55.524 56.048 0.236 0.000 1.405 71 H CB 0.673 30.563 29.762 0.213 0.000 1.460 71 H HN 0.235 8.788 8.280 0.454 0.000 0.538 72 Y N 2.923 123.018 120.300 -0.343 0.000 2.332 72 Y HA 0.273 4.561 4.550 -0.436 0.000 0.326 72 Y C -2.401 173.250 175.900 -0.415 0.000 0.978 72 Y CA -2.593 55.184 58.100 -0.539 0.000 1.205 72 Y CB 2.439 40.355 38.460 -0.906 0.000 1.131 72 Y HN 0.984 9.127 8.280 -0.037 0.116 0.462 73 P HA 0.380 4.973 4.420 -0.036 -0.194 0.276 73 P C -1.295 175.954 177.300 -0.086 0.000 1.253 73 P CA -0.530 62.513 63.100 -0.094 0.000 0.766 73 P CB 0.108 31.756 31.700 -0.087 0.000 0.845 74 V N 4.735 124.586 119.914 -0.105 0.000 2.971 74 V HA 0.328 4.425 4.120 -0.038 0.000 0.309 74 V C -1.246 174.522 176.094 -0.544 0.000 1.130 74 V CA -1.670 60.557 62.300 -0.123 0.000 0.964 74 V CB 4.960 36.892 31.823 0.183 0.000 1.029 74 V HN 0.959 8.959 8.190 -0.126 0.114 0.427 75 S N 3.176 118.663 115.700 -0.355 0.000 2.525 75 S HA 0.819 5.096 4.470 -0.597 -0.165 0.278 75 S C -0.387 174.037 174.600 -0.294 0.000 1.234 75 S CA -0.690 57.271 58.200 -0.398 0.000 1.058 75 S CB 1.126 64.264 63.200 -0.103 0.000 0.983 75 S HN 0.144 8.375 8.310 -0.132 0.000 0.495 76 F N -0.349 119.668 119.950 0.112 0.000 2.685 76 F HA 0.697 5.320 4.527 0.079 -0.049 0.315 76 F C -2.350 173.485 175.800 0.058 0.000 1.126 76 F CA -3.141 54.915 58.000 0.093 0.000 0.950 76 F CB 1.801 40.881 39.000 0.134 0.000 1.360 76 F HN 0.807 8.984 8.300 -0.027 0.106 0.469 77 E N -0.265 120.107 120.200 0.287 0.000 2.235 77 E HA 0.344 4.784 4.350 0.151 0.000 0.265 77 E C -1.381 175.246 176.600 0.047 0.000 0.940 77 E CA -2.297 54.186 56.400 0.139 0.000 0.819 77 E CB 4.378 34.129 29.700 0.085 0.000 1.206 77 E HN -0.320 8.201 8.360 0.268 0.000 0.409 78 G N 1.573 110.375 108.800 0.004 0.000 4.232 78 G HA2 0.305 4.196 3.960 -0.116 0.000 0.304 78 G HA3 0.305 4.214 3.960 -0.085 0.000 0.304 78 G C -1.640 173.234 174.900 -0.042 0.000 1.295 78 G CA -2.592 42.468 45.100 -0.067 0.000 1.398 78 G HN 0.286 8.592 8.290 0.027 0.000 0.571 79 P HA 0.081 4.502 4.420 0.001 0.000 0.271 79 P C 0.262 177.559 177.300 -0.005 0.000 1.216 79 P CA -0.742 62.349 63.100 -0.015 0.000 0.771 79 P CB 0.946 32.631 31.700 -0.025 0.000 0.864 80 G N 2.347 111.163 108.800 0.027 0.000 2.736 80 G HA2 -0.223 3.804 3.960 0.112 0.000 0.214 80 G HA3 -0.223 3.777 3.960 0.067 0.000 0.214 80 G C -0.690 174.236 174.900 0.043 0.000 1.327 80 G CA 1.302 46.440 45.100 0.064 0.000 0.818 80 G HN 0.278 8.583 8.290 0.026 0.000 0.611 81 L N 1.578 122.815 121.223 0.023 0.000 2.257 81 L HA 0.476 5.036 4.340 0.014 -0.212 0.290 81 L C -0.374 176.425 176.870 -0.119 0.000 1.044 81 L CA -0.570 54.265 54.840 -0.009 0.000 0.810 81 L CB 0.517 42.610 42.059 0.057 0.000 1.193 81 L HN -0.291 7.956 8.230 0.028 0.000 0.425 82 V N 6.607 126.428 119.914 -0.155 0.000 2.444 82 V HA 0.213 4.195 4.120 -0.230 0.000 0.294 82 V C -1.703 174.216 176.094 -0.293 0.000 1.022 82 V CA -1.089 61.087 62.300 -0.207 0.000 0.850 82 V CB 3.111 34.861 31.823 -0.123 0.000 0.992 82 V HN 1.096 9.113 8.190 -0.099 0.114 0.426 83 E N 7.470 127.408 120.200 -0.436 0.000 2.159 83 E HA -0.027 4.211 4.350 -0.411 -0.134 0.272 83 E C -0.108 176.426 176.600 -0.111 0.000 1.138 83 E CA -0.239 55.933 56.400 -0.379 0.000 0.915 83 E CB -0.968 28.500 29.700 -0.387 0.000 1.028 83 E HN 0.348 8.451 8.360 -0.428 0.000 0.423 84 V N 0.897 120.807 119.914 -0.008 0.000 2.488 84 V HA 0.196 4.299 4.120 -0.028 0.000 0.277 84 V C -0.479 175.660 176.094 0.074 0.000 1.046 84 V CA -0.795 61.522 62.300 0.029 0.000 0.986 84 V CB 0.637 32.498 31.823 0.063 0.000 0.989 84 V HN 0.593 8.805 8.190 0.036 0.000 0.475 85 Q N 5.601 125.417 119.800 0.026 0.000 2.421 85 Q HA -0.143 4.220 4.340 0.039 0.000 0.255 85 Q C -0.782 175.246 176.000 0.048 0.000 1.013 85 Q CA -0.359 55.461 55.803 0.028 0.000 0.895 85 Q CB 0.716 29.450 28.738 -0.007 0.000 1.271 85 Q HN 0.419 8.683 8.270 -0.010 0.000 0.460 86 E N -0.059 120.165 120.200 0.040 0.000 2.161 86 E HA 0.034 4.698 4.350 0.070 -0.272 0.263 86 E C -0.430 176.175 176.600 0.008 0.000 1.185 86 E CA 0.234 56.656 56.400 0.037 0.000 0.938 86 E CB -0.166 29.544 29.700 0.016 0.000 1.023 86 E HN 0.301 8.680 8.360 0.031 0.000 0.433 87 S N 4.258 119.958 115.700 -0.002 0.000 2.618 87 S HA 0.300 4.737 4.470 -0.055 0.000 0.277 87 S C -1.225 173.286 174.600 -0.149 0.000 1.138 87 S CA -1.194 56.966 58.200 -0.068 0.000 0.844 87 S CB 2.333 65.478 63.200 -0.092 0.000 1.127 87 S HN -0.336 8.000 8.310 0.042 0.000 0.474 88 E N 2.402 122.479 120.200 -0.206 0.000 3.989 88 E HA -0.412 3.784 4.350 -0.256 0.000 0.213 88 E C -0.525 175.921 176.600 -0.257 0.000 1.243 88 E CA 2.749 58.923 56.400 -0.378 0.000 2.156 88 E CB -0.231 28.994 29.700 -0.792 0.000 1.852 88 E HN 0.700 8.972 8.360 -0.147 0.000 0.298 89 Y N -8.791 111.499 120.300 -0.018 0.000 2.998 89 Y HA 0.276 4.854 4.550 0.047 0.000 0.264 89 Y C -1.834 174.135 175.900 0.116 0.000 1.092 89 Y CA -1.821 56.294 58.100 0.025 0.000 1.247 89 Y CB -0.091 38.365 38.460 -0.007 0.000 1.283 89 Y HN -0.415 7.482 8.280 -0.610 0.017 0.605 90 Y N 3.537 123.906 120.300 0.116 0.000 2.409 90 Y HA 0.440 5.122 4.550 0.221 0.000 0.343 90 Y C -2.491 173.451 175.900 0.070 0.000 0.973 90 Y CA -2.192 55.992 58.100 0.140 0.000 1.064 90 Y CB 3.929 42.452 38.460 0.105 0.000 1.207 90 Y HN 0.270 8.524 8.280 0.136 0.107 0.452 91 P HA 0.181 4.569 4.420 -0.053 0.000 0.282 91 P C -1.714 175.546 177.300 -0.067 0.000 1.249 91 P CA -1.241 61.767 63.100 -0.153 0.000 0.806 91 P CB 1.864 33.440 31.700 -0.208 0.000 0.984 92 K N 2.576 122.987 120.400 0.017 0.000 2.036 92 K HA -0.263 4.429 4.320 0.112 -0.305 0.246 92 K C -0.190 176.481 176.600 0.120 0.000 1.189 92 K CA 1.154 57.489 56.287 0.080 0.000 1.255 92 K CB -0.639 31.899 32.500 0.063 0.000 0.909 92 K HN 0.293 8.546 8.250 0.005 0.000 0.382 93 R N 3.506 124.128 120.500 0.203 0.000 2.919 93 R HA 0.207 4.694 4.340 0.244 0.000 0.260 93 R C -1.872 174.672 176.300 0.406 0.000 1.067 93 R CA -1.828 54.442 56.100 0.282 0.000 1.003 93 R CB 4.137 34.580 30.300 0.238 0.000 1.192 93 R HN -0.314 8.111 8.270 0.258 0.000 0.488 94 Y N -1.191 119.197 120.300 0.147 0.000 2.313 94 Y HA -0.015 4.595 4.550 0.100 0.000 0.332 94 Y C -0.879 175.106 175.900 0.143 0.000 1.071 94 Y CA -0.169 58.006 58.100 0.125 0.000 1.169 94 Y CB 0.956 39.479 38.460 0.105 0.000 1.192 94 Y HN 0.233 8.798 8.280 0.476 0.000 0.487 95 Q N 3.028 122.907 119.800 0.132 0.000 2.340 95 Q HA 0.599 5.192 4.340 0.134 -0.173 0.268 95 Q C -0.808 175.224 176.000 0.054 0.000 1.031 95 Q CA -1.930 53.929 55.803 0.092 0.000 0.804 95 Q CB 4.597 33.355 28.738 0.032 0.000 1.286 95 Q HN 0.183 8.341 8.270 -0.005 0.109 0.448 96 S N 2.213 117.953 115.700 0.067 0.000 2.565 96 S HA 0.494 5.219 4.470 0.073 -0.212 0.290 96 S C 0.017 174.707 174.600 0.150 0.000 1.150 96 S CA -1.095 57.154 58.200 0.082 0.000 1.058 96 S CB 2.133 65.367 63.200 0.058 0.000 1.032 96 S HN 0.731 8.918 8.310 0.056 0.156 0.510 97 H N -0.129 118.944 119.070 0.005 0.000 2.827 97 H HA -0.374 4.182 4.556 0.000 0.000 0.330 97 H C -2.471 172.856 175.328 -0.002 0.000 1.236 97 H CA 1.420 57.471 56.048 0.006 0.000 1.165 97 H CB -1.383 28.393 29.762 0.023 0.000 1.532 97 H HN 0.762 9.020 8.280 0.163 0.120 0.434 98 V N -0.856 119.022 119.914 -0.060 0.000 2.604 98 V HA 0.754 5.023 4.120 -0.088 -0.202 0.305 98 V C -1.973 174.050 176.094 -0.119 0.000 1.043 98 V CA -3.113 59.135 62.300 -0.088 0.000 0.888 98 V CB 2.959 34.743 31.823 -0.064 0.000 0.995 98 V HN -0.728 7.443 8.190 -0.032 0.000 0.429 99 L N 7.953 129.099 121.223 -0.128 0.000 2.295 99 L HA 0.488 4.947 4.340 -0.107 -0.183 0.285 99 L C -1.035 175.793 176.870 -0.070 0.000 1.035 99 L CA -1.179 53.581 54.840 -0.133 0.000 0.806 99 L CB 1.509 43.390 42.059 -0.296 0.000 1.214 99 L HN 1.027 9.076 8.230 -0.101 0.121 0.426 100 L N 2.737 123.963 121.223 0.004 0.000 2.346 100 L HA 1.046 5.636 4.340 -0.061 -0.287 0.276 100 L C -1.535 175.453 176.870 0.198 0.000 1.006 100 L CA -1.995 52.859 54.840 0.023 0.000 0.817 100 L CB 4.131 46.171 42.059 -0.031 0.000 1.272 100 L HN -0.089 8.154 8.230 0.022 0.000 0.421 101 A N 2.423 125.362 122.820 0.198 0.000 2.332 101 A HA 0.549 5.142 4.320 0.271 -0.110 0.300 101 A C -1.124 176.522 177.584 0.104 0.000 1.153 101 A CA -1.375 50.824 52.037 0.269 0.000 0.764 101 A CB 3.148 22.463 19.000 0.525 0.000 1.174 101 A HN 0.615 8.754 8.150 0.051 0.042 0.467 102 T N 6.363 120.955 114.554 0.062 0.000 2.723 102 T HA 0.369 4.918 4.350 -0.026 -0.215 0.297 102 T C 0.950 175.658 174.700 0.014 0.000 0.925 102 T CA -1.533 60.562 62.100 -0.009 0.000 1.030 102 T CB 0.350 69.178 68.868 -0.067 0.000 0.905 102 T HN 0.461 8.744 8.240 0.072 0.000 0.502 103 G N 6.602 115.433 108.800 0.052 0.000 2.525 103 G HA2 0.066 4.198 3.960 0.287 0.000 0.276 103 G HA3 0.066 4.138 3.960 0.188 0.000 0.276 103 G C -0.958 173.968 174.900 0.043 0.000 1.388 103 G CA -0.241 44.956 45.100 0.162 0.000 1.050 103 G HN -0.488 7.815 8.290 0.022 0.000 0.520 104 F N -0.746 119.262 119.950 0.097 0.000 2.805 104 F HA 0.271 4.826 4.527 0.046 0.000 0.317 104 F C -0.975 174.858 175.800 0.054 0.000 1.146 104 F CA 0.055 58.093 58.000 0.065 0.000 1.265 104 F CB -0.142 38.895 39.000 0.062 0.000 0.992 104 F HN 0.350 8.878 8.300 0.381 0.000 0.511 105 S N -0.705 115.078 115.700 0.139 0.000 2.727 105 S HA 0.154 4.676 4.470 0.086 0.000 0.278 105 S C -0.673 173.942 174.600 0.025 0.000 1.186 105 S CA -1.012 57.240 58.200 0.088 0.000 0.836 105 S CB 2.270 65.532 63.200 0.103 0.000 1.186 105 S HN -0.772 7.531 8.310 0.098 0.065 0.499 106 E N 0.510 120.716 120.200 0.010 0.000 2.060 106 E HA 0.092 4.428 4.350 -0.022 0.000 0.189 106 E C -0.913 175.669 176.600 -0.030 0.000 0.974 106 E CA 0.872 57.264 56.400 -0.014 0.000 0.808 106 E CB -0.661 29.032 29.700 -0.012 0.000 0.768 106 E HN 0.056 8.428 8.360 0.021 0.000 0.453 107 P HA -0.068 4.320 4.420 -0.054 0.000 0.272 107 P C -0.700 176.555 177.300 -0.074 0.000 1.248 107 P CA 0.231 63.298 63.100 -0.054 0.000 0.799 107 P CB 0.313 31.978 31.700 -0.058 0.000 0.997 108 G N -0.558 108.186 108.800 -0.093 0.000 2.721 108 G HA2 -0.236 3.667 3.960 -0.094 0.000 0.462 108 G HA3 -0.236 3.669 3.960 -0.091 0.000 0.462 108 G C -1.551 173.268 174.900 -0.134 0.000 1.062 108 G CA -0.125 44.913 45.100 -0.104 0.000 1.233 108 G HN 0.230 8.467 8.290 -0.088 0.000 0.545 109 D N 1.365 121.691 120.400 -0.123 0.000 3.194 109 D HA 0.246 4.784 4.640 -0.171 0.000 0.290 109 D C -0.747 175.463 176.300 -0.149 0.000 1.280 109 D CA 0.451 54.365 54.000 -0.143 0.000 1.058 109 D CB 1.769 42.502 40.800 -0.112 0.000 1.241 109 D HN 0.337 8.651 8.370 -0.095 0.000 0.421 110 A N -3.783 118.990 122.820 -0.079 0.000 2.389 110 A HA 0.308 4.600 4.320 -0.047 0.000 0.293 110 A C -1.581 176.046 177.584 0.071 0.000 1.186 110 A CA -0.861 51.165 52.037 -0.018 0.000 0.828 110 A CB 2.150 21.149 19.000 -0.001 0.000 1.369 110 A HN -0.312 7.801 8.150 -0.062 0.000 0.446 111 G N -2.872 106.028 108.800 0.168 0.000 3.141 111 G HA2 0.125 4.271 3.960 0.204 0.000 0.140 111 G HA3 0.125 4.468 3.960 0.332 -0.184 0.140 111 G C -1.212 173.904 174.900 0.361 0.000 1.162 111 G CA 0.887 46.150 45.100 0.271 0.000 1.485 111 G HN -0.087 8.302 8.290 0.165 0.000 0.713 112 G N -0.671 108.387 108.800 0.429 0.000 3.193 112 G HA2 0.487 4.598 3.960 0.252 0.000 0.186 112 G HA3 0.487 4.624 3.960 0.295 0.000 0.186 112 G C -2.739 172.295 174.900 0.222 0.000 1.536 112 G CA 0.313 45.597 45.100 0.306 0.000 0.943 112 G HN -0.487 8.099 8.290 0.493 0.000 0.781 113 I N -3.418 117.227 120.570 0.124 0.000 2.689 113 I HA 0.552 4.799 4.170 0.013 -0.070 0.299 113 I C -2.392 173.648 176.117 -0.129 0.000 1.059 113 I CA -1.738 59.562 61.300 0.000 0.000 1.055 113 I CB 3.697 41.692 38.000 -0.008 0.000 1.243 113 I HN -0.371 7.909 8.210 0.116 0.000 0.425 114 L N 4.532 125.526 121.223 -0.382 0.000 2.278 114 L HA 0.327 4.478 4.340 -0.314 0.000 0.287 114 L C -1.611 175.158 176.870 -0.167 0.000 1.072 114 L CA -0.853 53.715 54.840 -0.452 0.000 0.819 114 L CB 1.205 42.682 42.059 -0.969 0.000 1.176 114 L HN 0.848 8.729 8.230 -0.384 0.119 0.435 115 R N 4.920 125.398 120.500 -0.037 0.000 2.637 115 R HA 0.640 5.040 4.340 -0.015 -0.069 0.291 115 R C -2.054 174.289 176.300 0.073 0.000 0.963 115 R CA -2.519 53.584 56.100 0.005 0.000 0.901 115 R CB 2.195 32.490 30.300 -0.009 0.000 1.160 115 R HN -0.006 8.267 8.270 0.005 0.000 0.457 116 C N 2.847 122.199 119.300 0.088 0.000 2.407 116 C HA 0.282 4.837 4.460 0.158 0.000 0.366 116 C C 0.541 175.598 174.990 0.111 0.000 1.213 116 C CA -2.159 56.946 59.018 0.146 0.000 2.011 116 C CB 1.745 29.604 27.740 0.199 0.000 2.306 116 C HN 0.840 8.996 8.230 0.063 0.112 0.527 117 E N 2.754 123.015 120.200 0.101 0.000 2.331 117 E HA -0.353 3.970 4.350 -0.045 0.000 0.199 117 E C 0.178 176.698 176.600 -0.134 0.000 1.008 117 E CA 2.660 59.033 56.400 -0.045 0.000 0.843 117 E CB 0.089 29.718 29.700 -0.118 0.000 0.761 117 E HN 0.692 9.140 8.360 0.147 0.000 0.507 118 H N -3.621 115.452 119.070 0.006 0.000 2.451 118 H HA 0.001 4.555 4.556 -0.004 0.000 0.294 118 H C 0.009 175.332 175.328 -0.009 0.000 1.028 118 H CA 1.062 57.109 56.048 -0.000 0.000 1.349 118 H CB 1.179 30.945 29.762 0.007 0.000 1.444 118 H HN 0.191 8.612 8.280 0.334 0.060 0.538 119 G N -4.045 104.825 108.800 0.117 0.000 2.485 119 G HA2 0.003 3.975 3.960 0.021 0.000 0.182 119 G HA3 0.003 4.099 3.960 0.044 -0.109 0.182 119 G C -2.623 172.292 174.900 0.024 0.000 1.172 119 G CA 0.031 45.160 45.100 0.047 0.000 0.996 119 G HN -0.935 7.350 8.290 0.146 0.093 0.496 120 V N 0.877 120.792 119.914 0.001 0.000 2.472 120 V HA 0.104 4.208 4.120 -0.025 0.000 0.290 120 V C -0.236 175.838 176.094 -0.035 0.000 1.037 120 V CA 0.291 62.578 62.300 -0.022 0.000 0.908 120 V CB 0.963 32.768 31.823 -0.029 0.000 0.985 120 V HN -0.211 7.835 8.190 0.000 0.144 0.454 121 I N 5.505 126.036 120.570 -0.066 0.000 2.726 121 I HA 0.258 4.385 4.170 -0.072 0.000 0.243 121 I C -0.281 175.778 176.117 -0.097 0.000 1.082 121 I CA 0.657 61.899 61.300 -0.097 0.000 1.447 121 I CB 1.720 39.621 38.000 -0.165 0.000 1.250 121 I HN 1.202 9.255 8.210 -0.079 0.109 0.453 122 G N -6.028 102.698 108.800 -0.123 0.000 2.634 122 G HA2 0.621 4.537 3.960 -0.021 0.000 0.309 122 G HA3 0.621 4.647 3.960 -0.028 -0.083 0.309 122 G C -3.119 171.762 174.900 -0.031 0.000 1.299 122 G CA -0.065 45.005 45.100 -0.052 0.000 0.798 122 G HN -0.731 7.448 8.290 -0.185 0.000 0.490 123 L N -5.551 115.725 121.223 0.089 0.000 2.303 123 L HA 0.703 5.116 4.340 0.121 0.000 0.266 123 L C -0.817 176.283 176.870 0.383 0.000 1.011 123 L CA -1.935 53.006 54.840 0.169 0.000 0.818 123 L CB 2.974 45.109 42.059 0.127 0.000 1.326 123 L HN -0.033 8.258 8.230 0.102 0.000 0.435 124 V N -0.028 120.138 119.914 0.420 0.000 2.420 124 V HA -0.232 4.096 4.120 0.348 0.000 0.274 124 V C -0.656 175.477 176.094 0.067 0.000 1.003 124 V CA 1.773 64.254 62.300 0.302 0.000 1.092 124 V CB 0.302 32.252 31.823 0.212 0.000 1.002 124 V HN -0.208 8.181 8.190 0.332 0.000 0.473 125 T N 9.856 124.377 114.554 -0.056 0.000 3.356 125 T HA 0.060 4.376 4.350 -0.057 0.000 0.220 125 T C -0.747 173.841 174.700 -0.187 0.000 0.963 125 T CA 1.011 63.050 62.100 -0.102 0.000 1.540 125 T CB 1.103 69.915 68.868 -0.093 0.000 1.320 125 T HN 0.694 8.747 8.240 -0.138 0.104 0.448 126 M N -1.169 118.292 119.600 -0.231 0.000 2.690 126 M HA 0.259 4.605 4.480 -0.224 0.000 0.302 126 M C -1.969 174.173 176.300 -0.263 0.000 1.234 126 M CA -0.476 54.688 55.300 -0.226 0.000 0.853 126 M CB 3.858 36.354 32.600 -0.172 0.000 1.748 126 M HN -0.463 7.684 8.290 -0.238 0.000 0.469 127 G N -1.974 106.691 108.800 -0.225 0.000 2.574 127 G HA2 0.580 4.465 3.960 -0.266 0.000 0.299 127 G HA3 0.580 4.398 3.960 -0.237 0.000 0.299 127 G C -2.165 172.637 174.900 -0.162 0.000 1.298 127 G CA -1.025 43.939 45.100 -0.227 0.000 0.952 127 G HN 0.283 8.455 8.290 -0.196 0.000 0.477 128 G N -1.240 107.472 108.800 -0.147 0.000 3.008 128 G HA2 0.432 4.334 3.960 -0.097 0.000 0.181 128 G HA3 0.432 4.332 3.960 -0.100 0.000 0.181 128 G C 0.124 174.967 174.900 -0.096 0.000 1.309 128 G CA -0.869 44.167 45.100 -0.108 0.000 1.009 128 G HN -0.460 7.730 8.290 -0.167 0.000 0.584 129 E N -2.206 117.947 120.200 -0.078 0.000 2.347 129 E HA -0.115 4.195 4.350 -0.066 0.000 0.196 129 E C 0.117 176.675 176.600 -0.070 0.000 1.008 129 E CA 0.690 57.050 56.400 -0.067 0.000 0.852 129 E CB 0.310 29.977 29.700 -0.055 0.000 0.783 129 E HN 0.214 8.531 8.360 -0.072 0.000 0.505 130 G N -4.314 104.438 108.800 -0.080 0.000 5.371 130 G HA2 0.113 4.029 3.960 -0.073 0.000 0.208 130 G HA3 0.113 4.028 3.960 -0.075 0.000 0.208 130 G C -2.567 172.283 174.900 -0.083 0.000 0.815 130 G CA -0.078 44.976 45.100 -0.078 0.000 0.735 130 G HN -0.307 7.890 8.290 -0.085 0.043 0.284 131 V N -1.304 118.547 119.914 -0.104 0.000 3.040 131 V HA 0.606 4.797 4.120 -0.074 -0.116 0.312 131 V C -1.536 174.441 176.094 -0.194 0.000 1.115 131 V CA -2.440 59.795 62.300 -0.109 0.000 0.998 131 V CB 4.407 36.176 31.823 -0.090 0.000 1.042 131 V HN -0.617 7.504 8.190 -0.114 0.000 0.433 132 V N 1.405 121.182 119.914 -0.230 0.000 2.357 132 V HA 0.223 4.019 4.120 -0.541 0.000 0.284 132 V C -0.942 174.812 176.094 -0.566 0.000 1.018 132 V CA -0.873 61.129 62.300 -0.497 0.000 0.841 132 V CB 0.649 32.091 31.823 -0.634 0.000 0.991 132 V HN 0.826 8.884 8.190 -0.115 0.063 0.437 133 G N 5.666 114.079 108.800 -0.644 0.000 2.319 133 G HA2 0.613 4.588 3.960 -0.333 0.000 0.308 133 G HA3 0.613 4.484 3.960 -0.344 -0.118 0.308 133 G C -2.205 172.298 174.900 -0.662 0.000 1.117 133 G CA -1.373 43.433 45.100 -0.491 0.000 0.903 133 G HN 0.365 8.288 8.290 -0.612 0.000 0.436 134 F N 4.607 124.477 119.950 -0.134 0.000 2.540 134 F HA 0.665 5.370 4.527 -0.092 -0.234 0.317 134 F C -1.695 174.027 175.800 -0.130 0.000 1.104 134 F CA -2.403 55.519 58.000 -0.129 0.000 0.913 134 F CB 4.506 43.406 39.000 -0.167 0.000 1.170 134 F HN 0.976 9.062 8.300 -0.149 0.124 0.450 135 A N 2.854 125.752 122.820 0.130 0.000 2.343 135 A HA 0.368 4.865 4.320 0.033 -0.157 0.305 135 A C -1.023 176.593 177.584 0.052 0.000 1.308 135 A CA -1.635 50.445 52.037 0.072 0.000 0.949 135 A CB 0.493 19.551 19.000 0.097 0.000 1.148 135 A HN 1.051 9.214 8.150 0.194 0.103 0.545 136 D N 4.827 125.202 120.400 -0.040 0.000 2.414 136 D HA -0.091 4.655 4.640 -0.082 -0.155 0.242 136 D C 0.906 177.272 176.300 0.111 0.000 1.129 136 D CA 1.097 55.053 54.000 -0.073 0.000 0.885 136 D CB 1.312 41.878 40.800 -0.389 0.000 1.198 136 D HN -0.300 7.995 8.370 -0.124 0.000 0.437 137 V N 3.015 122.954 119.914 0.042 0.000 3.542 137 V HA 0.084 4.210 4.120 0.009 0.000 0.296 137 V C 0.986 177.083 176.094 0.005 0.000 1.364 137 V CA -0.083 62.221 62.300 0.006 0.000 1.118 137 V CB 0.125 31.918 31.823 -0.050 0.000 0.972 137 V HN 1.049 9.127 8.190 -0.008 0.107 0.430 138 R N -0.094 120.464 120.500 0.097 0.000 2.316 138 R HA -0.221 4.135 4.340 0.028 0.000 0.202 138 R C 0.354 176.702 176.300 0.079 0.000 1.029 138 R CA 2.543 58.701 56.100 0.096 0.000 1.018 138 R CB -0.551 29.819 30.300 0.118 0.000 0.888 138 R HN -0.845 7.606 8.270 0.128 -0.104 0.471 139 D N -3.643 116.771 120.400 0.024 0.000 2.349 139 D HA 0.039 4.581 4.640 -0.162 0.000 0.214 139 D C -0.704 175.496 176.300 -0.167 0.000 1.063 139 D CA 0.765 54.651 54.000 -0.190 0.000 0.847 139 D CB 1.156 41.633 40.800 -0.537 0.000 0.933 139 D HN 0.055 8.411 8.370 0.103 0.076 0.513 140 L N -4.351 116.770 121.223 -0.169 0.000 2.439 140 L HA 0.244 4.650 4.340 0.110 0.000 0.264 140 L C -1.215 175.506 176.870 -0.248 0.000 1.531 140 L CA -0.770 53.957 54.840 -0.188 0.000 0.727 140 L CB -0.824 40.825 42.059 -0.684 0.000 0.952 140 L HN -0.600 7.380 8.230 -0.134 0.170 0.521 141 L N 0.615 121.809 121.223 -0.049 0.000 2.478 141 L HA 0.102 4.360 4.340 -0.138 0.000 0.223 141 L C 0.783 177.631 176.870 -0.037 0.000 1.140 141 L CA 0.752 55.551 54.840 -0.069 0.000 0.842 141 L CB -0.057 41.999 42.059 -0.005 0.000 0.953 141 L HN 0.105 8.355 8.230 0.033 0.000 0.452 142 W N -3.040 118.207 121.300 -0.089 0.000 2.514 142 W HA -0.189 4.479 4.660 0.013 0.000 0.485 142 W C -1.338 175.265 176.519 0.139 0.000 0.971 142 W CA -0.601 56.742 57.345 -0.003 0.000 1.763 142 W CB -2.487 26.954 29.460 -0.032 0.000 1.572 142 W HN 0.033 8.410 8.180 0.408 0.047 0.374 143 L N -1.482 119.781 121.223 0.068 0.000 2.195 143 L HA 0.168 4.657 4.340 0.249 0.000 0.222 143 L C -0.810 176.061 176.870 0.001 0.000 1.132 143 L CA 0.457 55.332 54.840 0.058 0.000 1.159 143 L CB 1.605 43.617 42.059 -0.078 0.000 2.382 143 L HN 0.117 8.370 8.230 0.068 0.019 0.523 144 E N -1.975 118.221 120.200 -0.006 0.000 2.394 144 E HA 0.172 4.512 4.350 -0.017 0.000 0.266 144 E C -1.939 174.656 176.600 -0.008 0.000 1.065 144 E CA -1.019 55.369 56.400 -0.019 0.000 0.885 144 E CB 2.848 32.522 29.700 -0.044 0.000 1.659 144 E HN -0.952 7.403 8.360 -0.010 0.000 0.462 145 D N 1.161 121.549 120.400 -0.019 0.000 2.472 145 D HA -0.063 4.577 4.640 0.000 0.000 0.237 145 D C -0.855 175.441 176.300 -0.006 0.000 1.141 145 D CA 0.930 54.924 54.000 -0.010 0.000 0.875 145 D CB 0.762 41.551 40.800 -0.018 0.000 1.192 145 D HN 0.006 8.355 8.370 -0.034 0.000 0.450 146 D N -0.717 119.685 120.400 0.003 0.000 2.217 146 D HA 0.066 4.707 4.640 0.001 0.000 0.248 146 D C -1.819 174.489 176.300 0.013 0.000 1.008 146 D CA -1.647 52.356 54.000 0.006 0.000 0.914 146 D CB 2.231 43.036 40.800 0.009 0.000 1.182 146 D HN -0.370 8.003 8.370 0.006 0.000 0.451 147 A N 0.639 123.472 122.820 0.022 0.000 2.331 147 A HA 0.303 4.649 4.320 0.043 0.000 0.283 147 A C -1.331 176.279 177.584 0.043 0.000 1.142 147 A CA -0.359 51.706 52.037 0.047 0.000 0.812 147 A CB 1.447 20.498 19.000 0.085 0.000 1.074 147 A HN -0.050 8.165 8.150 0.017 -0.055 0.497 148 M N 2.028 121.663 119.600 0.058 0.000 2.852 148 M HA 0.222 4.712 4.480 0.016 0.000 0.301 148 M C -0.464 175.889 176.300 0.088 0.000 1.229 148 M CA 0.079 55.405 55.300 0.044 0.000 0.832 148 M CB 2.516 35.134 32.600 0.029 0.000 1.726 148 M HN 0.235 8.564 8.290 0.065 0.000 0.497 149 E N -0.170 120.064 120.200 0.056 0.000 2.330 149 E HA 0.043 4.494 4.350 0.168 0.000 0.200 149 E C 0.525 177.163 176.600 0.063 0.000 0.922 149 E CA 0.457 56.908 56.400 0.085 0.000 0.935 149 E CB 0.813 30.537 29.700 0.040 0.000 0.917 149 E HN 0.230 8.606 8.360 0.027 0.000 0.491 150 Q N 0.000 119.823 119.800 0.038 0.000 2.315 150 Q HA 0.000 4.356 4.340 0.027 0.000 0.214 150 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 150 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 150 Q HN 0.000 8.289 8.270 0.031 0.000 0.481