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 2kno_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHSSG LVPRGSDTSK FWYKPHLSRD QAIALLKDKD PGAFLIRDSH DATA SEQUENCE SFQGAYGLAL KVATPPPSAQ PWKGDPVEQL VRHFLIETGP KGVKIKGCPS DATA SEQUENCE EPYFGSLSAL VSQHSISPIS LPCCLRIPSK D 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.306 0.000 1.302 2 H N 0.261 119.306 119.070 -0.041 0.000 2.372 2 H HA 0.171 4.664 4.556 -0.104 0.000 0.301 2 H C -0.707 174.483 175.328 -0.230 0.000 1.065 2 H CA 2.388 58.374 56.048 -0.103 0.000 1.364 2 H CB 0.648 30.380 29.762 -0.049 0.000 1.406 2 H HN 0.242 8.613 8.280 0.152 0.000 0.521 3 H N -2.727 116.459 119.070 0.193 0.000 2.946 3 H HA 0.210 4.890 4.556 0.207 0.000 0.365 3 H C -0.864 174.523 175.328 0.097 0.000 1.197 3 H CA -0.607 55.552 56.048 0.185 0.000 1.131 3 H CB 2.057 31.935 29.762 0.193 0.000 1.849 3 H HN -0.259 8.160 8.280 0.231 0.000 0.555 4 H N 2.019 121.216 119.070 0.213 0.000 2.887 4 H HA 0.347 4.923 4.556 0.034 0.000 0.300 4 H C -0.464 174.934 175.328 0.117 0.000 1.038 4 H CA -0.331 55.773 56.048 0.092 0.000 1.352 4 H CB 0.124 29.911 29.762 0.041 0.000 1.473 4 H HN 0.167 8.719 8.280 0.454 0.000 0.503 5 H N 3.288 122.467 119.070 0.182 0.000 2.505 5 H HA 0.194 4.868 4.556 0.197 0.000 0.351 5 H C -1.001 174.445 175.328 0.198 0.000 1.151 5 H CA -0.734 55.412 56.048 0.164 0.000 1.339 5 H CB 0.924 30.725 29.762 0.065 0.000 1.483 5 H HN 0.167 8.415 8.280 -0.054 0.000 0.558 6 H N -1.107 118.065 119.070 0.170 0.000 2.732 6 H HA 0.107 4.712 4.556 0.081 0.000 0.351 6 H C -0.448 174.993 175.328 0.189 0.000 1.090 6 H CA -0.960 55.163 56.048 0.125 0.000 1.431 6 H CB 1.022 30.846 29.762 0.104 0.000 1.447 6 H HN -0.041 8.605 8.280 0.610 0.000 0.582 7 H N 5.626 124.703 119.070 0.013 0.000 3.330 7 H HA -0.116 4.468 4.556 0.046 0.000 0.260 7 H C -0.544 174.739 175.328 -0.075 0.000 1.439 7 H CA 0.555 56.595 56.048 -0.014 0.000 1.540 7 H CB -0.769 28.992 29.762 -0.002 0.000 1.698 7 H HN 0.421 8.846 8.280 0.241 0.000 0.516 8 S N 4.432 119.928 115.700 -0.339 0.000 2.787 8 S HA 0.134 4.515 4.470 -0.149 0.000 0.255 8 S C -0.077 174.349 174.600 -0.289 0.000 1.051 8 S CA 0.340 58.363 58.200 -0.294 0.000 1.124 8 S CB 0.828 63.788 63.200 -0.401 0.000 1.104 8 S HN 0.182 8.255 8.310 -0.337 0.034 0.623 9 S N 1.182 116.671 115.700 -0.352 0.000 2.554 9 S HA 0.137 4.479 4.470 -0.214 0.000 0.226 9 S C -0.393 174.038 174.600 -0.282 0.000 0.980 9 S CA 0.042 58.075 58.200 -0.278 0.000 0.939 9 S CB 0.995 64.015 63.200 -0.300 0.000 0.832 9 S HN 0.079 8.159 8.310 -0.384 0.000 0.486 10 G N 0.959 109.467 108.800 -0.487 0.000 2.356 10 G HA2 0.243 4.114 3.960 -0.147 0.000 0.322 10 G HA3 0.243 3.885 3.960 -0.530 0.000 0.322 10 G C -1.697 173.156 174.900 -0.078 0.000 1.125 10 G CA -0.529 44.378 45.100 -0.321 0.000 0.885 10 G HN -0.508 7.277 8.290 -0.721 0.073 0.467 11 L N 0.901 122.131 121.223 0.011 0.000 2.334 11 L HA 0.358 4.716 4.340 0.031 0.000 0.270 11 L C -0.130 176.785 176.870 0.076 0.000 1.018 11 L CA -0.918 53.943 54.840 0.035 0.000 0.811 11 L CB 1.998 44.063 42.059 0.010 0.000 1.271 11 L HN -0.046 8.192 8.230 0.014 0.000 0.443 12 V N 3.024 122.976 119.914 0.063 0.000 2.288 12 V HA 0.308 4.468 4.120 0.067 0.000 0.266 12 V C -1.832 174.285 176.094 0.039 0.000 1.048 12 V CA -1.867 60.467 62.300 0.057 0.000 0.842 12 V CB -0.240 31.613 31.823 0.050 0.000 1.064 12 V HN 0.072 8.292 8.190 0.050 0.000 0.472 13 P HA 0.407 4.845 4.420 0.029 0.000 0.293 13 P C -1.172 176.145 177.300 0.028 0.000 1.291 13 P CA -0.711 62.408 63.100 0.032 0.000 0.867 13 P CB 1.046 32.767 31.700 0.034 0.000 1.074 14 R N 2.013 122.528 120.500 0.026 0.000 2.306 14 R HA 0.133 4.485 4.340 0.019 0.000 0.183 14 R C -0.009 176.304 176.300 0.021 0.000 0.937 14 R CA -0.431 55.681 56.100 0.021 0.000 1.118 14 R CB 0.656 30.967 30.300 0.019 0.000 1.224 14 R HN 0.372 8.658 8.270 0.028 0.000 0.597 15 G N 1.477 110.294 108.800 0.028 0.000 2.385 15 G HA2 -0.116 3.875 3.960 0.053 0.000 0.294 15 G HA3 -0.116 3.868 3.960 0.041 0.000 0.294 15 G C 0.410 175.319 174.900 0.015 0.000 1.070 15 G CA -0.167 44.955 45.100 0.036 0.000 1.172 15 G HN -0.154 8.153 8.290 0.029 0.000 0.516 16 S N -0.791 114.920 115.700 0.019 0.000 2.556 16 S HA 0.012 4.479 4.470 -0.004 0.000 0.216 16 S C -0.378 174.238 174.600 0.027 0.000 0.970 16 S CA -0.098 58.110 58.200 0.013 0.000 0.912 16 S CB 0.569 63.779 63.200 0.018 0.000 0.790 16 S HN -0.188 8.137 8.310 0.025 0.000 0.504 17 D N 1.956 122.380 120.400 0.041 0.000 2.374 17 D HA 0.061 4.724 4.640 0.039 0.000 0.240 17 D C -0.333 176.024 176.300 0.095 0.000 1.229 17 D CA 0.342 54.373 54.000 0.051 0.000 0.895 17 D CB 0.321 41.146 40.800 0.042 0.000 1.046 17 D HN -0.143 8.171 8.370 0.043 0.082 0.498 18 T N 3.123 117.721 114.554 0.072 0.000 3.044 18 T HA 0.216 4.690 4.350 0.207 0.000 0.260 18 T C 1.198 175.848 174.700 -0.083 0.000 1.019 18 T CA 0.154 62.309 62.100 0.091 0.000 0.921 18 T CB 0.334 69.219 68.868 0.028 0.000 1.053 18 T HN -0.020 8.266 8.240 0.076 0.000 0.533 19 S N 3.415 118.936 115.700 -0.298 0.000 2.359 19 S HA -0.319 2.982 4.470 -1.949 0.000 0.224 19 S C 1.233 175.311 174.600 -0.870 0.000 1.035 19 S CA 3.706 61.331 58.200 -0.957 0.000 1.018 19 S CB -0.629 62.231 63.200 -0.567 0.000 0.876 19 S HN -0.073 8.104 8.310 -0.117 0.064 0.448 20 K N 0.264 120.450 120.400 -0.356 0.000 2.439 20 K HA -0.125 4.056 4.320 -0.232 0.000 0.197 20 K C 0.364 176.809 176.600 -0.259 0.000 1.041 20 K CA 0.990 57.117 56.287 -0.267 0.000 0.970 20 K CB -1.415 30.949 32.500 -0.227 0.000 0.773 20 K HN -0.268 7.851 8.250 -0.218 0.000 0.479 21 F N -2.599 117.167 119.950 -0.306 0.000 2.206 21 F HA -0.123 4.340 4.527 -0.105 0.000 0.298 21 F C 1.630 177.363 175.800 -0.111 0.000 1.090 21 F CA 3.086 60.990 58.000 -0.159 0.000 1.323 21 F CB 0.814 39.767 39.000 -0.078 0.000 1.028 21 F HN -0.483 7.670 8.300 0.051 0.177 0.492 22 W N -5.254 116.086 121.300 0.067 0.000 2.871 22 W HA 0.132 4.684 4.660 -0.179 0.000 0.267 22 W C -0.948 175.581 176.519 0.017 0.000 1.180 22 W CA -1.331 55.939 57.345 -0.124 0.000 1.463 22 W CB 0.945 30.113 29.460 -0.487 0.000 0.966 22 W HN -0.592 7.254 8.180 -0.556 0.000 0.605 23 Y N 4.884 125.075 120.300 -0.181 0.000 2.425 23 Y HA 0.414 5.330 4.550 0.265 -0.206 0.347 23 Y C -1.755 174.142 175.900 -0.004 0.000 0.976 23 Y CA 0.115 58.191 58.100 -0.041 0.000 1.190 23 Y CB 0.623 38.868 38.460 -0.358 0.000 1.136 23 Y HN 0.174 8.062 8.280 -0.478 0.105 0.517 24 K N 7.110 127.337 120.400 -0.288 0.000 2.764 24 K HA 0.396 4.621 4.320 -0.157 0.000 0.239 24 K C -2.348 174.159 176.600 -0.154 0.000 1.048 24 K CA -2.371 53.836 56.287 -0.132 0.000 1.057 24 K CB -0.164 32.400 32.500 0.107 0.000 1.251 24 K HN 0.665 8.761 8.250 -0.258 0.000 0.524 25 P HA -0.026 4.295 4.420 -0.127 0.024 0.245 25 P C -0.138 177.195 177.300 0.055 0.000 1.212 25 P CA 1.463 64.483 63.100 -0.133 0.000 0.774 25 P CB -0.255 31.377 31.700 -0.115 0.000 0.999 26 H N -4.583 114.452 119.070 -0.058 0.000 2.539 26 H HA 0.165 4.717 4.556 -0.007 0.000 0.269 26 H C -0.619 174.732 175.328 0.039 0.000 0.980 26 H CA -1.168 54.875 56.048 -0.009 0.000 1.152 26 H CB -0.635 29.116 29.762 -0.018 0.000 1.407 26 H HN -0.086 8.303 8.280 0.350 0.101 0.564 27 L N 0.751 121.832 121.223 -0.236 0.000 2.357 27 L HA 0.192 4.365 4.340 -0.277 0.000 0.273 27 L C -0.446 176.435 176.870 0.017 0.000 1.080 27 L CA -0.971 53.743 54.840 -0.210 0.000 0.803 27 L CB 1.101 43.019 42.059 -0.235 0.000 1.174 27 L HN -0.884 7.193 8.230 -0.135 0.073 0.443 28 S N 1.787 117.476 115.700 -0.017 0.000 2.758 28 S HA 0.226 4.658 4.470 -0.063 0.000 0.292 28 S C 1.231 175.786 174.600 -0.074 0.000 1.131 28 S CA -1.912 56.242 58.200 -0.078 0.000 0.997 28 S CB 1.707 64.814 63.200 -0.154 0.000 1.111 28 S HN 0.230 8.501 8.310 -0.064 0.000 0.552 29 R N 1.097 121.507 120.500 -0.150 0.000 2.094 29 R HA -0.333 4.001 4.340 -0.010 0.000 0.239 29 R C 1.705 177.993 176.300 -0.021 0.000 1.137 29 R CA 4.224 60.252 56.100 -0.120 0.000 0.943 29 R CB -0.051 30.055 30.300 -0.322 0.000 0.850 29 R HN 0.532 8.642 8.270 -0.268 0.000 0.433 30 D N -2.333 118.031 120.400 -0.061 0.000 2.178 30 D HA -0.218 4.420 4.640 -0.003 0.000 0.201 30 D C 2.424 178.722 176.300 -0.003 0.000 0.980 30 D CA 3.646 57.631 54.000 -0.024 0.000 0.842 30 D CB -0.659 40.117 40.800 -0.040 0.000 0.948 30 D HN 0.389 8.696 8.370 -0.104 0.000 0.472 31 Q N -1.115 118.673 119.800 -0.019 0.000 2.172 31 Q HA -0.159 4.168 4.340 -0.021 0.000 0.200 31 Q C 2.155 178.153 176.000 -0.003 0.000 0.964 31 Q CA 2.256 58.044 55.803 -0.025 0.000 0.855 31 Q CB -0.613 28.086 28.738 -0.066 0.000 0.918 31 Q HN -0.688 7.449 8.270 -0.037 0.111 0.444 32 A N 0.592 123.433 122.820 0.033 0.000 1.898 32 A HA -0.235 4.105 4.320 0.034 0.000 0.216 32 A C 2.193 179.818 177.584 0.068 0.000 1.181 32 A CA 3.140 55.217 52.037 0.067 0.000 0.620 32 A CB -0.749 18.341 19.000 0.149 0.000 0.819 32 A HN 0.068 8.146 8.150 0.037 0.093 0.442 33 I N -2.053 118.576 120.570 0.099 0.000 2.286 33 I HA -0.570 3.640 4.170 0.067 0.000 0.248 33 I C 1.547 177.691 176.117 0.045 0.000 1.115 33 I CA 3.871 65.219 61.300 0.080 0.000 1.392 33 I CB -0.297 37.766 38.000 0.104 0.000 1.065 33 I HN -0.059 8.227 8.210 0.128 0.000 0.418 34 A N -0.725 122.114 122.820 0.031 0.000 1.940 34 A HA -0.274 4.058 4.320 0.019 0.000 0.219 34 A C 1.302 178.895 177.584 0.016 0.000 1.176 34 A CA 3.032 55.080 52.037 0.018 0.000 0.631 34 A CB -0.532 18.472 19.000 0.006 0.000 0.814 34 A HN -0.284 7.790 8.150 0.032 0.095 0.446 35 L N -3.596 117.637 121.223 0.016 0.000 2.068 35 L HA -0.164 4.184 4.340 0.013 0.000 0.204 35 L C 2.351 179.234 176.870 0.021 0.000 1.076 35 L CA 2.329 57.179 54.840 0.016 0.000 0.753 35 L CB -0.289 41.777 42.059 0.013 0.000 0.910 35 L HN -0.720 7.417 8.230 0.017 0.104 0.439 36 L N -2.941 118.297 121.223 0.025 0.000 2.275 36 L HA -0.331 4.026 4.340 0.029 0.000 0.215 36 L C 2.220 179.107 176.870 0.028 0.000 1.119 36 L CA 2.613 57.469 54.840 0.027 0.000 0.790 36 L CB -0.964 41.108 42.059 0.022 0.000 0.919 36 L HN 0.093 8.339 8.230 0.027 0.000 0.443 37 K N -4.063 116.353 120.400 0.027 0.000 2.504 37 K HA -0.129 4.207 4.320 0.027 0.000 0.195 37 K C 0.450 177.061 176.600 0.019 0.000 1.036 37 K CA 1.870 58.172 56.287 0.025 0.000 0.984 37 K CB -0.530 31.986 32.500 0.026 0.000 0.788 37 K HN 0.009 8.245 8.250 0.028 0.030 0.488 38 D N -1.791 118.621 120.400 0.020 0.000 2.431 38 D HA 0.156 4.806 4.640 0.015 0.000 0.213 38 D C -0.960 175.353 176.300 0.021 0.000 1.130 38 D CA 0.447 54.458 54.000 0.018 0.000 0.834 38 D CB 0.790 41.600 40.800 0.017 0.000 0.985 38 D HN -0.346 7.858 8.370 0.021 0.179 0.504 39 K N -0.611 119.804 120.400 0.025 0.000 2.203 39 K HA 0.264 4.601 4.320 0.029 0.000 0.251 39 K C -1.596 175.023 176.600 0.031 0.000 0.944 39 K CA -2.169 54.136 56.287 0.030 0.000 0.829 39 K CB 1.522 34.044 32.500 0.035 0.000 1.125 39 K HN -0.404 7.655 8.250 0.025 0.206 0.430 40 D N 1.885 122.305 120.400 0.033 0.000 2.345 40 D HA 0.204 4.859 4.640 0.025 0.000 0.247 40 D C -1.304 175.021 176.300 0.043 0.000 1.108 40 D CA -2.816 51.203 54.000 0.032 0.000 0.894 40 D CB 1.106 41.923 40.800 0.029 0.000 1.203 40 D HN 0.224 8.614 8.370 0.034 0.000 0.430 41 P HA -0.380 4.262 4.420 0.054 -0.190 0.256 41 P C -0.111 177.224 177.300 0.059 0.000 1.173 41 P CA 0.802 63.931 63.100 0.048 0.000 0.768 41 P CB -0.822 30.900 31.700 0.037 0.000 0.758 42 G N 3.541 112.388 108.800 0.078 0.000 2.797 42 G HA2 -0.275 3.733 3.960 0.080 0.000 0.195 42 G HA3 -0.275 3.735 3.960 0.084 0.000 0.195 42 G C -1.188 173.806 174.900 0.156 0.000 1.026 42 G CA -0.012 45.145 45.100 0.095 0.000 0.759 42 G HN 0.842 9.182 8.290 0.083 0.000 0.475 43 A N 2.709 125.617 122.820 0.147 0.000 2.386 43 A HA 0.862 5.528 4.320 0.232 -0.207 0.248 43 A C -1.960 175.774 177.584 0.249 0.000 1.082 43 A CA -0.406 51.737 52.037 0.177 0.000 0.789 43 A CB 1.778 20.827 19.000 0.082 0.000 1.025 43 A HN -0.444 7.705 8.150 0.105 0.063 0.490 44 F N -3.826 116.140 119.950 0.026 0.000 2.754 44 F HA 1.139 5.820 4.527 0.023 -0.140 0.320 44 F C -2.464 173.392 175.800 0.093 0.000 1.156 44 F CA -2.553 55.465 58.000 0.030 0.000 0.950 44 F CB 3.478 42.470 39.000 -0.012 0.000 1.388 44 F HN -0.262 8.034 8.300 -0.006 0.000 0.485 45 L N -7.027 114.264 121.223 0.113 0.000 2.466 45 L HA 0.552 4.933 4.340 -0.070 -0.084 0.258 45 L C -2.213 174.850 176.870 0.321 0.000 0.973 45 L CA -0.860 54.035 54.840 0.091 0.000 0.826 45 L CB 3.885 45.985 42.059 0.069 0.000 1.372 45 L HN 0.112 8.525 8.230 0.304 0.000 0.409 46 I N 0.775 121.593 120.570 0.414 0.000 2.362 46 I HA 0.606 5.163 4.170 0.392 -0.152 0.289 46 I C -0.938 175.312 176.117 0.222 0.000 0.994 46 I CA -0.956 60.611 61.300 0.445 0.000 1.158 46 I CB 1.641 40.049 38.000 0.679 0.000 1.315 46 I HN 0.679 9.044 8.210 0.453 0.116 0.451 47 R N 5.912 126.536 120.500 0.206 0.000 3.084 47 R HA 0.665 4.953 4.340 -0.117 -0.018 0.234 47 R C -1.733 174.709 176.300 0.235 0.000 1.433 47 R CA -2.781 53.373 56.100 0.091 0.000 1.053 47 R CB 2.616 32.982 30.300 0.109 0.000 1.449 47 R HN 0.774 9.215 8.270 0.285 0.000 0.505 48 D N -1.142 119.359 120.400 0.169 0.000 2.229 48 D HA 0.132 4.930 4.640 0.263 0.000 0.249 48 D C -1.174 175.218 176.300 0.154 0.000 1.027 48 D CA -0.515 53.583 54.000 0.163 0.000 0.923 48 D CB 2.531 43.359 40.800 0.048 0.000 1.174 48 D HN -0.145 8.285 8.370 0.100 0.000 0.443 49 S N 0.564 116.330 115.700 0.110 0.000 2.480 49 S HA 0.122 4.763 4.470 0.286 0.000 0.286 49 S C 0.124 174.794 174.600 0.117 0.000 1.180 49 S CA -1.278 57.032 58.200 0.183 0.000 1.075 49 S CB 1.019 64.338 63.200 0.197 0.000 0.996 49 S HN 0.264 8.508 8.310 0.018 0.077 0.487 50 H N 6.139 125.219 119.070 0.016 0.000 2.551 50 H HA 0.064 4.609 4.556 -0.019 0.000 0.266 50 H C 0.555 175.837 175.328 -0.076 0.000 0.964 50 H CA 1.185 57.218 56.048 -0.024 0.000 1.180 50 H CB 0.318 30.061 29.762 -0.033 0.000 1.408 50 H HN 0.662 9.212 8.280 0.450 0.000 0.563 51 S N -0.155 115.574 115.700 0.048 0.000 2.348 51 S HA -0.124 4.205 4.470 -0.234 0.000 0.219 51 S C -0.191 174.135 174.600 -0.457 0.000 1.033 51 S CA 2.596 60.678 58.200 -0.197 0.000 0.974 51 S CB 1.032 64.180 63.200 -0.086 0.000 0.868 51 S HN -0.440 7.889 8.310 0.135 0.062 0.459 52 F N -0.771 119.198 119.950 0.032 0.000 2.551 52 F HA 0.182 4.715 4.527 0.010 0.000 0.316 52 F C -1.907 173.881 175.800 -0.019 0.000 1.089 52 F CA -1.326 56.680 58.000 0.010 0.000 0.915 52 F CB 3.134 42.145 39.000 0.018 0.000 1.186 52 F HN -0.931 7.495 8.300 0.210 0.000 0.456 53 Q N 2.333 122.222 119.800 0.149 0.000 2.313 53 Q HA -0.046 4.299 4.340 0.008 0.000 0.266 53 Q C 0.424 176.443 176.000 0.032 0.000 0.989 53 Q CA 0.473 56.307 55.803 0.051 0.000 0.890 53 Q CB 0.394 29.151 28.738 0.032 0.000 1.200 53 Q HN 0.322 8.693 8.270 0.169 0.000 0.396 54 G N 1.995 110.760 108.800 -0.058 0.000 2.171 54 G HA2 -0.299 3.557 3.960 -0.173 0.000 0.238 54 G HA3 -0.299 3.636 3.960 -0.042 0.000 0.238 54 G C -1.933 172.872 174.900 -0.158 0.000 1.039 54 G CA -0.067 44.966 45.100 -0.111 0.000 0.759 54 G HN 0.575 8.811 8.290 -0.090 0.000 0.501 55 A N -1.971 120.727 122.820 -0.202 0.000 2.435 55 A HA 0.997 5.479 4.320 -0.068 -0.203 0.304 55 A C -2.164 175.285 177.584 -0.225 0.000 1.064 55 A CA -1.537 50.433 52.037 -0.111 0.000 0.727 55 A CB 3.509 22.576 19.000 0.111 0.000 1.284 55 A HN -0.743 7.295 8.150 -0.187 0.000 0.415 56 Y N -0.384 120.043 120.300 0.212 0.000 2.352 56 Y HA 0.294 5.049 4.550 0.226 -0.070 0.339 56 Y C -0.183 175.859 175.900 0.236 0.000 0.992 56 Y CA -1.583 56.660 58.100 0.238 0.000 1.100 56 Y CB 3.028 41.664 38.460 0.294 0.000 1.192 56 Y HN 1.040 9.357 8.280 0.270 0.126 0.458 57 G N 2.078 111.100 108.800 0.370 0.000 2.338 57 G HA2 0.300 4.581 3.960 0.313 0.000 0.295 57 G HA3 0.300 4.436 3.960 0.294 0.000 0.295 57 G C -2.383 172.711 174.900 0.324 0.000 1.132 57 G CA -0.943 44.350 45.100 0.321 0.000 0.922 57 G HN 0.690 8.997 8.290 0.363 0.201 0.427 58 L N 7.120 128.531 121.223 0.314 0.000 2.257 58 L HA 0.636 5.303 4.340 0.310 -0.141 0.290 58 L C -2.502 174.494 176.870 0.209 0.000 1.044 58 L CA -1.639 53.374 54.840 0.289 0.000 0.810 58 L CB 1.483 43.705 42.059 0.271 0.000 1.193 58 L HN 0.874 9.181 8.230 0.322 0.115 0.425 59 A N 8.225 131.135 122.820 0.149 0.000 2.258 59 A HA 0.749 5.066 4.320 -0.315 -0.186 0.316 59 A C -2.516 175.086 177.584 0.030 0.000 1.279 59 A CA -1.942 50.044 52.037 -0.085 0.000 0.876 59 A CB 2.235 21.162 19.000 -0.122 0.000 1.170 59 A HN 0.751 9.036 8.150 0.226 0.000 0.520 60 L N 4.258 125.471 121.223 -0.016 0.000 2.362 60 L HA 0.553 5.120 4.340 0.169 -0.125 0.275 60 L C -1.879 175.010 176.870 0.031 0.000 0.998 60 L CA -1.112 53.783 54.840 0.092 0.000 0.820 60 L CB 4.824 46.987 42.059 0.173 0.000 1.270 60 L HN 0.953 9.087 8.230 -0.159 0.000 0.415 61 K N 7.095 127.532 120.400 0.062 0.000 2.284 61 K HA 0.225 4.663 4.320 0.024 -0.104 0.287 61 K C -1.360 175.280 176.600 0.065 0.000 1.081 61 K CA -1.752 54.564 56.287 0.047 0.000 0.910 61 K CB 0.042 32.572 32.500 0.051 0.000 1.088 61 K HN 0.189 8.500 8.250 0.101 0.000 0.478 62 V N 0.918 120.872 119.914 0.066 0.000 3.096 62 V HA 0.582 4.746 4.120 0.073 0.000 0.319 62 V C -0.970 175.161 176.094 0.062 0.000 1.082 62 V CA -3.107 59.237 62.300 0.075 0.000 1.022 62 V CB 1.494 33.376 31.823 0.098 0.000 1.103 62 V HN 0.528 8.753 8.190 0.058 0.000 0.455 63 A N 1.875 124.728 122.820 0.055 0.000 1.840 63 A HA 0.052 4.390 4.320 0.030 0.000 0.214 63 A C -0.029 177.583 177.584 0.046 0.000 1.198 63 A CA 2.421 54.482 52.037 0.040 0.000 0.608 63 A CB 0.698 19.717 19.000 0.031 0.000 0.839 63 A HN -0.028 8.156 8.150 0.057 0.000 0.443 64 T N -6.023 108.572 114.554 0.068 0.000 3.483 64 T HA 0.404 4.826 4.350 0.121 0.000 0.329 64 T C -2.770 172.002 174.700 0.120 0.000 1.014 64 T CA -1.977 60.182 62.100 0.099 0.000 1.056 64 T CB 1.645 70.557 68.868 0.074 0.000 1.090 64 T HN -0.265 8.016 8.240 0.068 0.000 0.460 65 P HA 0.470 4.960 4.420 0.116 0.000 0.266 65 P C -2.120 175.251 177.300 0.117 0.000 1.381 65 P CA -0.671 62.507 63.100 0.130 0.000 0.940 65 P CB -0.623 31.150 31.700 0.122 0.000 1.435 66 P HA 0.373 4.833 4.420 0.066 0.000 0.283 66 P C -2.032 175.319 177.300 0.085 0.000 1.271 66 P CA -1.640 61.526 63.100 0.110 0.000 0.841 66 P CB -0.050 31.761 31.700 0.185 0.000 1.122 67 P HA -0.010 4.438 4.420 0.047 0.000 0.225 67 P C -0.492 176.840 177.300 0.052 0.000 1.156 67 P CA 1.358 64.487 63.100 0.049 0.000 0.787 67 P CB 0.520 32.241 31.700 0.034 0.000 0.802 68 S N -3.325 112.416 115.700 0.067 0.000 3.019 68 S HA -0.015 4.486 4.470 0.053 0.000 0.258 68 S C -0.136 174.517 174.600 0.088 0.000 1.082 68 S CA 0.232 58.472 58.200 0.065 0.000 0.836 68 S CB 0.929 64.162 63.200 0.056 0.000 0.834 68 S HN -0.277 8.039 8.310 0.078 0.041 0.457 69 A N 0.063 122.965 122.820 0.136 0.000 3.383 69 A HA -0.301 4.216 4.320 0.328 0.000 0.264 69 A C 0.343 178.029 177.584 0.171 0.000 1.154 69 A CA 1.346 53.504 52.037 0.203 0.000 1.179 69 A CB -2.204 16.886 19.000 0.150 0.000 1.133 69 A HN 0.222 8.453 8.150 0.133 0.000 0.933 70 Q N -0.740 119.136 119.800 0.127 0.000 2.107 70 Q HA 0.049 4.443 4.340 0.090 0.000 0.195 70 Q C -1.473 174.611 176.000 0.140 0.000 0.964 70 Q CA 1.129 56.994 55.803 0.103 0.000 0.833 70 Q CB -0.361 28.415 28.738 0.064 0.000 0.910 70 Q HN 0.310 8.548 8.270 0.109 0.097 0.465 71 P HA 0.033 4.522 4.420 0.115 0.000 0.279 71 P C -1.829 175.579 177.300 0.179 0.000 1.318 71 P CA -0.472 62.700 63.100 0.120 0.000 0.819 71 P CB -0.696 31.040 31.700 0.061 0.000 0.927 72 W N 5.326 126.630 121.300 0.006 0.000 2.632 72 W HA 0.187 4.851 4.660 0.007 0.000 0.328 72 W C -1.619 174.903 176.519 0.005 0.000 1.044 72 W CA -0.749 56.599 57.345 0.006 0.000 1.225 72 W CB 1.995 31.459 29.460 0.006 0.000 1.396 72 W HN 0.074 8.415 8.180 0.269 0.000 0.499 73 K N 6.957 127.033 120.400 -0.540 0.000 2.897 73 K HA 0.212 4.437 4.320 -0.159 0.000 0.243 73 K C -1.781 174.481 176.600 -0.563 0.000 1.189 73 K CA 0.035 56.104 56.287 -0.363 0.000 1.032 73 K CB 0.615 33.016 32.500 -0.166 0.000 1.302 73 K HN -0.024 7.649 8.250 -0.962 0.000 0.568 74 G N 1.198 109.610 108.800 -0.647 0.000 2.548 74 G HA2 -0.030 3.786 3.960 -0.241 0.000 0.301 74 G HA3 -0.030 3.539 3.960 -0.653 0.000 0.301 74 G C -2.660 172.279 174.900 0.065 0.000 1.349 74 G CA -0.144 44.715 45.100 -0.402 0.000 0.792 74 G HN -0.328 7.605 8.290 -0.595 0.000 0.481 75 D N 1.386 121.857 120.400 0.118 0.000 2.316 75 D HA 0.331 5.117 4.640 0.244 0.000 0.245 75 D C -0.797 175.730 176.300 0.379 0.000 1.171 75 D CA -1.976 52.159 54.000 0.224 0.000 0.856 75 D CB 0.827 41.694 40.800 0.111 0.000 1.090 75 D HN -0.016 8.361 8.370 0.011 0.000 0.476 76 P HA -0.337 4.230 4.420 0.245 0.000 0.209 76 P C 1.472 178.900 177.300 0.213 0.000 1.080 76 P CA 2.648 65.902 63.100 0.258 0.000 0.971 76 P CB 0.076 31.794 31.700 0.031 0.000 0.768 77 V N -4.166 115.819 119.914 0.119 0.000 2.548 77 V HA -0.305 3.863 4.120 0.079 0.000 0.249 77 V C 1.166 177.331 176.094 0.118 0.000 1.055 77 V CA 3.241 65.596 62.300 0.091 0.000 1.065 77 V CB -0.073 31.780 31.823 0.051 0.000 0.681 77 V HN -0.057 8.191 8.190 0.097 0.000 0.462 78 E N -1.678 118.600 120.200 0.130 0.000 2.208 78 E HA -0.262 4.153 4.350 0.109 0.000 0.193 78 E C 1.921 178.598 176.600 0.127 0.000 0.988 78 E CA 3.073 59.542 56.400 0.116 0.000 0.828 78 E CB -0.688 29.065 29.700 0.087 0.000 0.763 78 E HN 0.020 8.438 8.360 0.137 0.025 0.478 79 Q N -1.908 117.997 119.800 0.175 0.000 2.398 79 Q HA -0.059 4.329 4.340 0.080 0.000 0.204 79 Q C 0.935 177.052 176.000 0.195 0.000 0.932 79 Q CA 0.626 56.522 55.803 0.154 0.000 0.916 79 Q CB -0.035 28.760 28.738 0.095 0.000 1.024 79 Q HN -0.200 8.194 8.270 0.239 0.020 0.504 80 L N -2.398 118.953 121.223 0.212 0.000 2.492 80 L HA -0.104 4.341 4.340 0.175 0.000 0.223 80 L C -0.482 176.436 176.870 0.080 0.000 1.132 80 L CA 1.433 56.364 54.840 0.152 0.000 0.850 80 L CB 0.348 42.474 42.059 0.112 0.000 0.966 80 L HN -0.669 7.548 8.230 0.222 0.146 0.454 81 V N -0.852 119.098 119.914 0.061 0.000 2.364 81 V HA 0.220 4.488 4.120 -0.033 -0.168 0.272 81 V C -0.724 175.321 176.094 -0.081 0.000 1.036 81 V CA -0.370 61.918 62.300 -0.020 0.000 0.880 81 V CB 0.548 32.365 31.823 -0.011 0.000 0.991 81 V HN -0.800 7.278 8.190 0.095 0.169 0.460 82 R N 6.765 127.155 120.500 -0.183 0.000 2.474 82 R HA 0.385 4.588 4.340 -0.228 0.000 0.295 82 R C -1.635 174.324 176.300 -0.568 0.000 0.980 82 R CA -2.446 53.459 56.100 -0.325 0.000 0.934 82 R CB 2.829 32.966 30.300 -0.270 0.000 1.101 82 R HN 0.873 9.059 8.270 -0.140 0.000 0.469 83 H N 1.470 120.222 119.070 -0.530 0.000 2.589 83 H HA 0.811 5.485 4.556 -0.157 -0.213 0.335 83 H C -0.535 174.494 175.328 -0.498 0.000 1.019 83 H CA -0.376 55.470 56.048 -0.336 0.000 1.213 83 H CB 2.178 31.853 29.762 -0.144 0.000 1.472 83 H HN 0.254 8.263 8.280 -0.451 0.000 0.508 84 F N 1.667 121.718 119.950 0.169 0.000 2.654 84 F HA 0.271 4.880 4.527 0.136 0.000 0.334 84 F C -1.725 174.174 175.800 0.166 0.000 1.078 84 F CA -1.864 56.218 58.000 0.137 0.000 0.986 84 F CB 4.446 43.496 39.000 0.083 0.000 1.362 84 F HN 0.889 9.179 8.300 0.164 0.108 0.498 85 L N -4.649 116.792 121.223 0.364 0.000 2.431 85 L HA 0.946 5.638 4.340 0.316 -0.163 0.266 85 L C -1.411 175.611 176.870 0.254 0.000 0.978 85 L CA -1.181 53.836 54.840 0.294 0.000 0.822 85 L CB 3.391 45.611 42.059 0.268 0.000 1.310 85 L HN -0.004 8.452 8.230 0.375 0.000 0.409 86 I N 2.531 123.274 120.570 0.288 0.000 2.301 86 I HA 0.432 4.983 4.170 0.227 -0.245 0.292 86 I C -0.283 176.005 176.117 0.284 0.000 1.046 86 I CA -0.397 61.076 61.300 0.290 0.000 1.282 86 I CB 0.129 38.343 38.000 0.356 0.000 1.409 86 I HN 1.142 9.441 8.210 0.340 0.115 0.484 87 E N 8.963 129.278 120.200 0.192 0.000 2.133 87 E HA 0.558 5.111 4.350 0.098 -0.144 0.274 87 E C -0.579 176.100 176.600 0.132 0.000 0.930 87 E CA -1.311 55.158 56.400 0.116 0.000 0.770 87 E CB 2.254 31.964 29.700 0.017 0.000 1.104 87 E HN 0.288 8.754 8.360 0.177 0.000 0.403 88 T N 6.660 121.291 114.554 0.128 0.000 2.728 88 T HA 0.361 4.976 4.350 0.127 -0.189 0.296 88 T C -0.092 174.628 174.700 0.033 0.000 0.940 88 T CA -1.570 60.602 62.100 0.120 0.000 1.013 88 T CB 0.872 69.859 68.868 0.199 0.000 0.912 88 T HN 0.207 8.504 8.240 0.095 0.000 0.484 89 G N 6.369 115.156 108.800 -0.021 0.000 2.857 89 G HA2 0.448 4.383 3.960 -0.042 0.000 0.217 89 G HA3 0.448 4.338 3.960 -0.117 0.000 0.217 89 G C -1.900 172.955 174.900 -0.074 0.000 1.357 89 G CA -1.494 43.565 45.100 -0.068 0.000 1.033 89 G HN -0.017 8.256 8.290 -0.029 0.000 0.571 90 P HA -0.022 4.370 4.420 -0.046 0.000 0.221 90 P C 0.145 177.379 177.300 -0.109 0.000 1.150 90 P CA 0.835 63.887 63.100 -0.080 0.000 0.800 90 P CB 0.446 32.100 31.700 -0.076 0.000 0.787 91 K N -2.012 118.259 120.400 -0.216 0.000 1.974 91 K HA 0.000 4.217 4.320 -0.172 0.000 0.211 91 K C 0.177 176.696 176.600 -0.136 0.000 1.039 91 K CA 0.518 56.641 56.287 -0.274 0.000 0.947 91 K CB 0.420 32.476 32.500 -0.740 0.000 0.735 91 K HN -0.101 7.964 8.250 -0.269 0.025 0.441 92 G N -5.584 103.137 108.800 -0.131 0.000 2.393 92 G HA2 0.006 4.004 3.960 0.064 0.000 0.264 92 G HA3 0.006 4.038 3.960 0.121 0.000 0.264 92 G C -2.556 172.427 174.900 0.138 0.000 1.221 92 G CA -0.523 44.612 45.100 0.058 0.000 0.912 92 G HN -0.614 7.505 8.290 -0.283 0.000 0.483 93 V N -2.701 117.358 119.914 0.242 0.000 2.612 93 V HA 0.754 5.231 4.120 0.254 -0.204 0.301 93 V C -1.732 174.574 176.094 0.354 0.000 1.046 93 V CA -2.856 59.616 62.300 0.285 0.000 0.946 93 V CB 2.764 34.753 31.823 0.276 0.000 1.003 93 V HN 0.021 8.459 8.190 0.250 -0.098 0.459 94 K N 1.444 122.026 120.400 0.303 0.000 2.575 94 K HA 0.350 4.858 4.320 0.314 0.000 0.279 94 K C -2.383 174.323 176.600 0.176 0.000 0.969 94 K CA -1.880 54.556 56.287 0.248 0.000 0.868 94 K CB 3.262 35.869 32.500 0.178 0.000 1.457 94 K HN -0.451 7.958 8.250 0.264 0.000 0.426 95 I N 0.894 121.532 120.570 0.112 0.000 2.301 95 I HA 0.113 4.513 4.170 0.127 -0.153 0.292 95 I C 0.122 176.267 176.117 0.047 0.000 1.046 95 I CA -0.649 60.694 61.300 0.070 0.000 1.282 95 I CB 0.260 38.239 38.000 -0.035 0.000 1.409 95 I HN 0.552 9.149 8.210 0.102 -0.326 0.484 96 K N 8.709 129.171 120.400 0.103 0.000 2.436 96 K HA -0.174 4.182 4.320 0.060 0.000 0.282 96 K C -0.098 176.586 176.600 0.140 0.000 1.044 96 K CA 1.630 57.976 56.287 0.097 0.000 1.028 96 K CB 0.123 32.677 32.500 0.089 0.000 0.919 96 K HN 0.688 8.921 8.250 0.137 0.099 0.474 97 G N 4.455 113.306 108.800 0.085 0.000 3.110 97 G HA2 -0.221 3.822 3.960 0.138 0.000 0.205 97 G HA3 -0.221 3.844 3.960 0.175 0.000 0.205 97 G C -1.204 173.703 174.900 0.012 0.000 1.019 97 G CA -0.473 44.691 45.100 0.106 0.000 0.826 97 G HN 0.322 8.642 8.290 0.049 0.000 0.481 98 C N 1.921 121.194 119.300 -0.045 0.000 2.351 98 C HA 0.508 4.937 4.460 -0.053 0.000 0.326 98 C C -1.845 173.116 174.990 -0.049 0.000 1.272 98 C CA -3.599 55.380 59.018 -0.065 0.000 1.650 98 C CB 2.339 30.010 27.740 -0.116 0.000 2.257 98 C HN -0.539 7.605 8.230 -0.045 0.059 0.505 99 P HA 0.360 4.754 4.420 -0.043 0.000 0.266 99 P C -1.336 175.920 177.300 -0.073 0.000 1.381 99 P CA 0.209 63.281 63.100 -0.047 0.000 0.940 99 P CB -0.057 31.627 31.700 -0.028 0.000 1.435 100 S N -0.756 114.893 115.700 -0.085 0.000 2.749 100 S HA 0.092 4.502 4.470 -0.101 0.000 0.246 100 S C -1.061 173.461 174.600 -0.130 0.000 1.023 100 S CA 0.059 58.200 58.200 -0.098 0.000 1.012 100 S CB 0.672 63.828 63.200 -0.074 0.000 0.942 100 S HN -0.456 7.728 8.310 -0.080 0.078 0.531 101 E N 2.499 122.605 120.200 -0.157 0.000 2.183 101 E HA 0.394 4.647 4.350 -0.161 0.000 0.271 101 E C -2.036 174.341 176.600 -0.371 0.000 0.919 101 E CA -3.589 52.701 56.400 -0.183 0.000 0.781 101 E CB 1.403 31.055 29.700 -0.079 0.000 1.140 101 E HN -0.375 7.836 8.360 -0.149 0.059 0.402 102 P HA 0.078 3.995 4.420 -0.839 0.000 0.293 102 P C -1.441 175.348 177.300 -0.851 0.000 1.304 102 P CA -1.072 61.568 63.100 -0.767 0.000 0.767 102 P CB 0.834 32.134 31.700 -0.666 0.000 1.247 103 Y N -4.227 115.856 120.300 -0.362 0.000 2.454 103 Y HA 0.089 4.793 4.550 -0.126 -0.229 0.345 103 Y C 0.667 176.422 175.900 -0.242 0.000 0.970 103 Y CA -1.400 56.572 58.100 -0.213 0.000 1.204 103 Y CB -0.374 38.034 38.460 -0.087 0.000 1.122 103 Y HN -0.048 7.862 8.280 -0.616 0.000 0.514 104 F N 3.932 123.949 119.950 0.112 0.000 2.074 104 F HA -0.115 4.439 4.527 0.044 0.000 0.290 104 F C 1.533 177.378 175.800 0.075 0.000 1.118 104 F CA 2.020 60.056 58.000 0.061 0.000 1.199 104 F CB 0.255 39.268 39.000 0.022 0.000 1.012 104 F HN 0.186 8.613 8.300 0.212 0.000 0.472 105 G N -3.648 105.330 108.800 0.296 0.000 2.981 105 G HA2 -0.223 3.836 3.960 0.165 0.000 0.198 105 G HA3 -0.223 3.827 3.960 0.151 0.000 0.198 105 G C -0.729 174.262 174.900 0.151 0.000 1.806 105 G CA -0.422 44.788 45.100 0.183 0.000 1.374 105 G HN -0.028 8.484 8.290 0.371 0.000 0.555 106 S N 2.824 118.601 115.700 0.129 0.000 2.616 106 S HA 0.298 4.803 4.470 0.058 0.000 0.277 106 S C 0.709 175.333 174.600 0.039 0.000 1.234 106 S CA -1.279 56.965 58.200 0.073 0.000 1.028 106 S CB 1.399 64.636 63.200 0.062 0.000 0.988 106 S HN -0.216 8.183 8.310 0.148 0.000 0.522 107 L N 3.988 125.211 121.223 -0.000 0.000 2.056 107 L HA -0.191 4.091 4.340 -0.096 0.000 0.207 107 L C 1.957 178.785 176.870 -0.069 0.000 1.078 107 L CA 2.987 57.800 54.840 -0.044 0.000 0.749 107 L CB -0.608 41.468 42.059 0.029 0.000 0.901 107 L HN 0.512 8.734 8.230 -0.013 0.000 0.433 108 S N -1.317 114.428 115.700 0.075 0.000 2.402 108 S HA -0.471 4.084 4.470 0.142 0.000 0.233 108 S C 1.441 176.018 174.600 -0.038 0.000 1.030 108 S CA 3.243 61.496 58.200 0.088 0.000 1.003 108 S CB -0.456 62.827 63.200 0.139 0.000 0.813 108 S HN 0.330 8.711 8.310 0.118 0.000 0.477 109 A N -0.045 122.744 122.820 -0.053 0.000 1.877 109 A HA -0.161 4.148 4.320 -0.018 0.000 0.216 109 A C 1.860 179.240 177.584 -0.340 0.000 1.186 109 A CA 2.913 54.905 52.037 -0.075 0.000 0.620 109 A CB -0.845 18.200 19.000 0.075 0.000 0.822 109 A HN -0.466 7.535 8.150 -0.015 0.140 0.443 110 L N -5.569 115.286 121.223 -0.614 0.000 2.179 110 L HA -0.212 3.288 4.340 -1.399 0.000 0.208 110 L C 1.626 178.153 176.870 -0.572 0.000 1.096 110 L CA 2.417 56.660 54.840 -0.996 0.000 0.779 110 L CB -0.617 40.791 42.059 -1.084 0.000 0.922 110 L HN -0.766 7.208 8.230 -0.426 0.000 0.443 111 V N -2.114 117.527 119.914 -0.456 0.000 2.343 111 V HA -0.507 3.265 4.120 -0.580 0.000 0.247 111 V C 2.771 178.727 176.094 -0.229 0.000 1.051 111 V CA 4.354 66.389 62.300 -0.442 0.000 1.036 111 V CB -0.340 31.179 31.823 -0.506 0.000 0.654 111 V HN 0.128 8.072 8.190 -0.411 0.000 0.451 112 S N -0.830 114.802 115.700 -0.113 0.000 2.453 112 S HA -0.213 4.316 4.470 0.098 0.000 0.231 112 S C 1.406 176.083 174.600 0.128 0.000 1.005 112 S CA 2.672 60.902 58.200 0.051 0.000 0.949 112 S CB -0.399 62.816 63.200 0.026 0.000 0.774 112 S HN 0.063 8.181 8.310 -0.142 0.107 0.510 113 Q N 0.075 119.845 119.800 -0.050 0.000 2.444 113 Q HA -0.085 4.225 4.340 -0.050 0.000 0.206 113 Q C 0.823 176.747 176.000 -0.127 0.000 0.948 113 Q CA 0.316 56.062 55.803 -0.095 0.000 0.946 113 Q CB -0.473 28.150 28.738 -0.190 0.000 1.027 113 Q HN -0.554 7.449 8.270 -0.175 0.162 0.513 114 H N -1.362 117.573 119.070 -0.225 0.000 2.292 114 H HA -0.345 4.040 4.556 -0.286 0.000 0.292 114 H C 1.250 176.491 175.328 -0.144 0.000 1.100 114 H CA 2.869 58.781 56.048 -0.228 0.000 1.238 114 H CB -0.586 29.034 29.762 -0.238 0.000 1.355 114 H HN -0.539 7.626 8.280 0.149 0.204 0.484 115 S N -3.301 111.870 115.700 -0.881 0.000 2.540 115 S HA 0.011 4.263 4.470 -0.362 0.000 0.218 115 S C 0.694 175.094 174.600 -0.332 0.000 0.977 115 S CA -0.616 57.224 58.200 -0.599 0.000 0.918 115 S CB -0.086 62.637 63.200 -0.795 0.000 0.806 115 S HN -0.098 7.376 8.310 -1.394 0.000 0.496 116 I N 0.060 120.468 120.570 -0.269 0.000 2.729 116 I HA -0.047 4.043 4.170 -0.133 0.000 0.256 116 I C 0.301 176.359 176.117 -0.098 0.000 1.115 116 I CA 1.569 62.781 61.300 -0.146 0.000 1.446 116 I CB 1.158 39.099 38.000 -0.099 0.000 1.176 116 I HN -0.327 7.500 8.210 -0.302 0.202 0.446 117 S N -1.842 113.804 115.700 -0.090 0.000 2.383 117 S HA 0.401 4.837 4.470 -0.056 0.000 0.196 117 S C -2.429 172.130 174.600 -0.068 0.000 1.364 117 S CA -1.610 56.559 58.200 -0.053 0.000 1.212 117 S CB 1.178 64.382 63.200 0.005 0.000 1.171 117 S HN 0.027 8.162 8.310 -0.115 0.105 0.456 118 P HA 0.205 4.550 4.420 -0.124 0.000 0.256 118 P C -1.948 175.299 177.300 -0.088 0.000 1.689 118 P CA -0.479 62.560 63.100 -0.102 0.000 1.124 118 P CB -0.744 30.898 31.700 -0.097 0.000 1.766 119 I N 2.837 123.359 120.570 -0.081 0.000 2.522 119 I HA -0.159 3.969 4.170 -0.070 0.000 0.240 119 I C 0.740 176.781 176.117 -0.126 0.000 1.078 119 I CA 1.427 62.681 61.300 -0.077 0.000 1.422 119 I CB 0.451 38.426 38.000 -0.042 0.000 1.188 119 I HN -0.533 7.634 8.210 -0.072 0.000 0.442 120 S N -1.279 114.319 115.700 -0.170 0.000 2.406 120 S HA -0.139 4.175 4.470 -0.261 0.000 0.228 120 S C 0.674 175.011 174.600 -0.437 0.000 1.020 120 S CA 1.520 59.538 58.200 -0.303 0.000 0.965 120 S CB 0.639 63.644 63.200 -0.326 0.000 0.798 120 S HN -0.125 8.476 8.310 -0.130 -0.369 0.488 121 L N 1.352 122.387 121.223 -0.313 0.000 2.319 121 L HA 0.213 4.355 4.340 -0.330 0.000 0.280 121 L C -0.903 175.894 176.870 -0.122 0.000 1.099 121 L CA -2.563 52.133 54.840 -0.240 0.000 0.828 121 L CB -1.267 40.690 42.059 -0.170 0.000 1.150 121 L HN -0.089 7.977 8.230 -0.245 0.018 0.442 122 P HA -0.063 4.346 4.420 -0.017 0.000 0.223 122 P C -1.194 176.109 177.300 0.005 0.000 1.151 122 P CA 0.935 64.036 63.100 0.003 0.000 0.787 122 P CB 0.421 32.163 31.700 0.070 0.000 0.788 123 C N -1.090 118.216 119.300 0.010 0.000 2.435 123 C HA 0.163 4.627 4.460 0.006 0.000 0.333 123 C C -0.681 174.299 174.990 -0.016 0.000 1.202 123 C CA -2.222 56.802 59.018 0.010 0.000 1.830 123 C CB 2.537 30.299 27.740 0.036 0.000 2.326 123 C HN -0.211 7.982 8.230 0.015 0.046 0.507 124 C N 3.756 123.045 119.300 -0.018 0.000 2.662 124 C HA -0.192 4.230 4.460 -0.063 0.000 0.402 124 C C -0.038 174.950 174.990 -0.004 0.000 1.397 124 C CA 0.995 59.992 59.018 -0.035 0.000 1.575 124 C CB -0.035 27.680 27.740 -0.041 0.000 2.406 124 C HN 0.525 8.749 8.230 -0.010 0.000 0.609 125 L N 7.084 128.285 121.223 -0.037 0.000 2.525 125 L HA -0.173 4.256 4.340 -0.041 -0.114 0.278 125 L C -1.277 175.672 176.870 0.131 0.000 1.218 125 L CA 1.316 56.125 54.840 -0.052 0.000 0.878 125 L CB 0.927 42.827 42.059 -0.265 0.000 1.127 125 L HN 0.370 8.551 8.230 -0.080 0.000 0.492 126 R N 4.704 125.304 120.500 0.166 0.000 2.575 126 R HA 0.368 4.864 4.340 0.261 0.000 0.293 126 R C -1.000 175.434 176.300 0.222 0.000 0.983 126 R CA -3.120 53.097 56.100 0.196 0.000 0.887 126 R CB 2.981 33.371 30.300 0.151 0.000 1.184 126 R HN 0.725 9.026 8.270 0.188 0.082 0.445 127 I N 4.744 125.339 120.570 0.041 0.000 2.474 127 I HA 0.094 4.360 4.170 0.160 0.000 0.287 127 I C -1.072 175.041 176.117 -0.005 0.000 1.048 127 I CA -2.019 59.305 61.300 0.040 0.000 1.383 127 I CB -0.497 37.452 38.000 -0.085 0.000 1.412 127 I HN -0.116 8.019 8.210 -0.125 0.000 0.531 128 P HA -0.150 4.275 4.420 0.008 0.000 0.216 128 P C -0.035 177.223 177.300 -0.070 0.000 1.150 128 P CA 2.191 65.284 63.100 -0.011 0.000 0.843 128 P CB 0.105 31.831 31.700 0.042 0.000 0.787 129 S N -3.619 111.968 115.700 -0.188 0.000 2.425 129 S HA -0.040 4.221 4.470 -0.349 0.000 0.225 129 S C -0.270 174.221 174.600 -0.182 0.000 1.024 129 S CA 1.771 59.764 58.200 -0.345 0.000 0.951 129 S CB 0.558 63.335 63.200 -0.704 0.000 0.796 129 S HN 0.292 8.495 8.310 -0.149 0.017 0.498 130 K N 0.320 120.649 120.400 -0.119 0.000 2.507 130 K HA 0.255 4.542 4.320 -0.056 0.000 0.252 130 K C -2.299 174.286 176.600 -0.024 0.000 0.943 130 K CA -0.987 55.258 56.287 -0.069 0.000 0.808 130 K CB 1.857 34.315 32.500 -0.070 0.000 1.142 130 K HN -0.559 7.513 8.250 -0.107 0.114 0.426 131 D N 0.000 120.414 120.400 0.023 0.000 6.856 131 D HA 0.000 4.724 4.640 0.139 0.000 0.175 131 D CA 0.000 54.045 54.000 0.075 0.000 0.868 131 D CB 0.000 40.831 40.800 0.052 0.000 0.688 131 D HN 0.000 8.376 8.370 0.010 0.000 0.683