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 2kb2_20_A DATA FIRST_RESID 1 DATA SEQUENCE GEFMLTTLIY RSQVHPDRPP VDLDALVHRA SSKNLPLGIT GILLFNGLQF DATA SEQUENCE FQVLEGTEEA LESLFSEIQS DPRHRDVVEL MRDYSAYRRF HGTGMRILDL DATA SEQUENCE RLFETDGALE EILRFSTFGV TEPVNDRMFR LLSAFIADGG RYCLPEPL 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 3.898 3.960 -0.102 0.000 0.244 1 G C 0.000 174.813 174.900 -0.146 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 E N -0.040 120.014 120.200 -0.243 0.000 3.262 2 E HA 0.198 4.340 4.350 -0.346 0.000 0.257 2 E C -0.210 176.175 176.600 -0.358 0.000 1.195 2 E CA -0.939 55.189 56.400 -0.453 0.000 1.160 2 E CB 0.738 29.927 29.700 -0.853 0.000 1.416 2 E HN -0.195 8.029 8.360 -0.226 0.000 0.630 3 F N -0.982 118.939 119.950 -0.048 0.000 2.553 3 F HA -0.119 4.305 4.527 -0.171 0.000 0.356 3 F C -0.632 175.143 175.800 -0.043 0.000 1.142 3 F CA -0.198 57.751 58.000 -0.085 0.000 1.322 3 F CB 0.080 39.059 39.000 -0.034 0.000 1.126 3 F HN 0.023 7.183 8.300 -1.899 0.000 0.599 4 M N -0.102 119.557 119.600 0.099 0.000 2.278 4 M HA 0.234 4.759 4.480 0.075 0.000 0.227 4 M C -0.479 175.932 176.300 0.186 0.000 1.138 4 M CA -1.156 54.204 55.300 0.100 0.000 1.014 4 M CB 0.186 32.822 32.600 0.059 0.000 1.289 4 M HN -0.207 8.082 8.290 -0.002 0.000 0.567 5 L N -1.460 119.853 121.223 0.150 0.000 2.444 5 L HA -0.124 4.305 4.340 0.148 0.000 0.251 5 L C -0.302 176.680 176.870 0.186 0.000 1.247 5 L CA 1.508 56.434 54.840 0.144 0.000 0.825 5 L CB 0.656 42.767 42.059 0.087 0.000 1.129 5 L HN -0.035 8.266 8.230 0.119 0.000 0.527 6 T N 0.360 114.982 114.554 0.114 0.000 2.840 6 T HA 0.406 5.031 4.350 0.074 -0.231 0.317 6 T C -1.704 172.993 174.700 -0.006 0.000 1.401 6 T CA -0.185 61.952 62.100 0.062 0.000 1.028 6 T CB 3.407 72.304 68.868 0.047 0.000 1.317 6 T HN -0.028 8.176 8.240 0.085 0.087 0.495 7 T N 6.385 120.908 114.554 -0.053 0.000 2.977 7 T HA 0.530 5.050 4.350 -0.038 -0.193 0.346 7 T C -1.279 173.355 174.700 -0.109 0.000 1.140 7 T CA -0.481 61.584 62.100 -0.058 0.000 1.040 7 T CB 0.473 69.319 68.868 -0.038 0.000 1.046 7 T HN 0.786 8.867 8.240 -0.080 0.111 0.494 8 L N 9.309 130.455 121.223 -0.128 0.000 2.290 8 L HA 0.331 4.700 4.340 -0.233 -0.169 0.284 8 L C -2.636 174.076 176.870 -0.264 0.000 1.078 8 L CA -1.075 53.640 54.840 -0.209 0.000 0.815 8 L CB 0.949 42.893 42.059 -0.191 0.000 1.162 8 L HN 0.123 8.297 8.230 -0.093 0.000 0.435 9 I N 5.492 125.867 120.570 -0.326 0.000 2.533 9 I HA 0.753 4.783 4.170 -0.533 -0.180 0.290 9 I C -1.239 174.618 176.117 -0.433 0.000 1.056 9 I CA -1.505 59.535 61.300 -0.433 0.000 1.057 9 I CB 3.042 40.840 38.000 -0.336 0.000 1.240 9 I HN 0.200 8.102 8.210 -0.313 0.120 0.423 10 Y N 2.911 122.878 120.300 -0.556 0.000 2.677 10 Y HA 0.880 5.458 4.550 -0.297 -0.206 0.334 10 Y C -3.101 172.617 175.900 -0.303 0.000 1.154 10 Y CA -2.698 55.177 58.100 -0.375 0.000 1.070 10 Y CB 4.054 42.339 38.460 -0.292 0.000 1.294 10 Y HN 0.618 8.279 8.280 -1.032 0.000 0.475 11 R N -1.659 118.956 120.500 0.193 0.000 2.548 11 R HA 0.877 5.482 4.340 0.027 -0.249 0.280 11 R C -1.191 175.280 176.300 0.285 0.000 1.061 11 R CA -1.372 54.835 56.100 0.179 0.000 0.915 11 R CB 3.998 34.440 30.300 0.238 0.000 1.210 11 R HN 0.034 8.483 8.270 0.298 0.000 0.442 12 S N 2.379 118.260 115.700 0.301 0.000 2.921 12 S HA 0.659 5.429 4.470 0.157 -0.205 0.315 12 S C -0.343 174.437 174.600 0.300 0.000 1.087 12 S CA -2.146 56.191 58.200 0.227 0.000 0.877 12 S CB 2.700 65.931 63.200 0.051 0.000 1.340 12 S HN 0.899 9.292 8.310 0.326 0.113 0.622 13 Q N -1.917 118.060 119.800 0.295 0.000 3.104 13 Q HA 0.325 4.884 4.340 0.241 -0.074 0.202 13 Q C -1.158 175.066 176.000 0.373 0.000 1.152 13 Q CA -0.787 55.178 55.803 0.271 0.000 0.457 13 Q CB 1.757 30.598 28.738 0.171 0.000 5.162 13 Q HN 0.268 8.752 8.270 0.255 -0.060 0.306 14 V N -3.332 116.723 119.914 0.235 0.000 3.208 14 V HA 0.076 4.327 4.120 0.217 0.000 0.302 14 V C -2.000 174.121 176.094 0.046 0.000 1.690 14 V CA -2.597 59.781 62.300 0.130 0.000 0.999 14 V CB 2.337 34.219 31.823 0.098 0.000 1.073 14 V HN -0.318 7.976 8.190 0.173 0.000 0.483 15 H N -0.271 118.926 119.070 0.211 0.000 2.908 15 H HA 0.326 4.953 4.556 0.119 0.000 0.269 15 H C -0.865 174.532 175.328 0.115 0.000 1.303 15 H CA -3.378 52.751 56.048 0.136 0.000 1.341 15 H CB -1.176 28.650 29.762 0.107 0.000 1.519 15 H HN 0.262 7.846 8.280 -1.159 0.000 0.505 16 P HA -0.165 4.300 4.420 0.075 0.000 0.228 16 P C -0.426 176.934 177.300 0.100 0.000 1.151 16 P CA 1.319 64.475 63.100 0.094 0.000 0.770 16 P CB 0.599 32.334 31.700 0.059 0.000 0.786 17 D N -2.162 118.314 120.400 0.128 0.000 2.525 17 D HA -0.044 4.639 4.640 0.072 0.000 0.248 17 D C -0.380 175.980 176.300 0.100 0.000 1.000 17 D CA 0.263 54.319 54.000 0.094 0.000 0.923 17 D CB 0.710 41.553 40.800 0.072 0.000 1.101 17 D HN -0.018 8.370 8.370 0.166 0.081 0.493 18 R N 0.232 120.815 120.500 0.139 0.000 2.726 18 R HA 0.224 4.575 4.340 0.018 0.000 0.272 18 R C -1.188 175.196 176.300 0.140 0.000 1.097 18 R CA -1.681 54.454 56.100 0.059 0.000 1.198 18 R CB -0.901 29.312 30.300 -0.144 0.000 1.114 18 R HN -0.017 8.375 8.270 0.203 0.000 0.550 19 P HA 0.204 4.685 4.420 0.101 0.000 0.274 19 P C -2.076 175.352 177.300 0.213 0.000 1.260 19 P CA -1.440 61.719 63.100 0.098 0.000 0.793 19 P CB -1.256 30.462 31.700 0.031 0.000 1.048 20 P HA -0.097 4.467 4.420 0.239 0.000 0.271 20 P C -0.981 176.420 177.300 0.168 0.000 1.238 20 P CA -0.111 63.099 63.100 0.183 0.000 0.794 20 P CB 0.243 32.014 31.700 0.118 0.000 0.959 21 V N -0.269 119.658 119.914 0.022 0.000 2.743 21 V HA 0.012 4.217 4.120 0.142 0.000 0.301 21 V C 0.198 176.271 176.094 -0.035 0.000 1.057 21 V CA -0.019 62.279 62.300 -0.003 0.000 1.006 21 V CB 1.033 32.767 31.823 -0.148 0.000 1.024 21 V HN 0.013 8.128 8.190 -0.125 0.000 0.473 22 D N 3.921 124.316 120.400 -0.008 0.000 2.845 22 D HA 0.041 4.679 4.640 -0.004 0.000 0.235 22 D C 0.646 176.939 176.300 -0.012 0.000 1.158 22 D CA -0.557 53.438 54.000 -0.008 0.000 0.990 22 D CB -2.154 38.644 40.800 -0.003 0.000 1.094 22 D HN 0.309 8.683 8.370 0.008 0.000 0.486 23 L N -0.751 120.460 121.223 -0.020 0.000 2.661 23 L HA -0.421 3.932 4.340 0.022 0.000 0.236 23 L C 0.536 177.419 176.870 0.022 0.000 1.176 23 L CA 1.767 56.615 54.840 0.012 0.000 0.836 23 L CB -0.718 41.357 42.059 0.027 0.000 0.960 23 L HN -0.535 7.584 8.230 -0.047 0.084 0.455 24 D N -2.815 117.593 120.400 0.013 0.000 2.431 24 D HA 0.027 4.667 4.640 -0.001 0.000 0.235 24 D C 1.161 177.482 176.300 0.034 0.000 0.980 24 D CA 2.104 56.109 54.000 0.008 0.000 0.912 24 D CB 0.553 41.353 40.800 -0.000 0.000 1.056 24 D HN -0.258 7.978 8.370 0.008 0.139 0.494 25 A N 0.050 122.897 122.820 0.044 0.000 2.021 25 A HA -0.012 4.405 4.320 0.162 0.000 0.216 25 A C 1.199 178.805 177.584 0.037 0.000 1.163 25 A CA 2.091 54.173 52.037 0.075 0.000 0.676 25 A CB 0.078 19.102 19.000 0.040 0.000 0.818 25 A HN -0.216 7.862 8.150 0.024 0.086 0.453 26 L N -1.161 120.060 121.223 -0.003 0.000 2.056 26 L HA -0.171 4.125 4.340 -0.072 0.000 0.207 26 L C 1.291 178.136 176.870 -0.042 0.000 1.078 26 L CA 2.928 57.735 54.840 -0.055 0.000 0.749 26 L CB 0.263 42.264 42.059 -0.097 0.000 0.901 26 L HN 0.490 8.563 8.230 -0.000 0.157 0.433 27 V N -3.189 116.723 119.914 -0.003 0.000 2.878 27 V HA -0.250 3.855 4.120 -0.024 0.000 0.250 27 V C 0.730 176.858 176.094 0.057 0.000 1.075 27 V CA 1.787 64.088 62.300 0.003 0.000 1.096 27 V CB -0.424 31.397 31.823 -0.003 0.000 0.724 27 V HN -0.325 7.870 8.190 0.009 0.000 0.467 28 H N 2.681 121.723 119.070 -0.046 0.000 2.270 28 H HA -0.416 4.117 4.556 -0.039 0.000 0.299 28 H C 1.807 177.111 175.328 -0.040 0.000 1.077 28 H CA 3.873 59.897 56.048 -0.040 0.000 1.294 28 H CB 0.269 30.011 29.762 -0.033 0.000 1.371 28 H HN -0.714 7.561 8.280 0.142 0.090 0.491 29 R N -2.751 117.728 120.500 -0.034 0.000 2.159 29 R HA -0.251 3.961 4.340 -0.213 0.000 0.237 29 R C 2.274 178.537 176.300 -0.062 0.000 1.131 29 R CA 2.436 58.465 56.100 -0.119 0.000 0.982 29 R CB -0.758 29.477 30.300 -0.107 0.000 0.868 29 R HN -0.499 7.779 8.270 0.013 0.000 0.453 30 A N -0.469 122.334 122.820 -0.028 0.000 1.855 30 A HA -0.183 4.119 4.320 -0.031 0.000 0.213 30 A C 1.077 178.654 177.584 -0.012 0.000 1.195 30 A CA 2.901 54.923 52.037 -0.025 0.000 0.610 30 A CB -0.760 18.223 19.000 -0.028 0.000 0.837 30 A HN -0.309 7.697 8.150 -0.012 0.137 0.444 31 S N -0.766 114.938 115.700 0.007 0.000 2.380 31 S HA -0.450 4.015 4.470 -0.008 0.000 0.229 31 S C 2.138 176.746 174.600 0.014 0.000 1.043 31 S CA 3.450 61.657 58.200 0.012 0.000 1.038 31 S CB -0.061 63.158 63.200 0.032 0.000 0.872 31 S HN 0.180 8.502 8.310 0.019 0.000 0.456 32 S N 0.587 116.299 115.700 0.019 0.000 2.419 32 S HA -0.192 4.287 4.470 0.015 0.000 0.233 32 S C 1.112 175.704 174.600 -0.012 0.000 1.016 32 S CA 3.041 61.241 58.200 0.000 0.000 0.974 32 S CB -0.294 62.884 63.200 -0.037 0.000 0.786 32 S HN -0.413 7.905 8.310 0.027 0.008 0.492 33 K N 1.457 121.847 120.400 -0.017 0.000 2.099 33 K HA -0.087 4.224 4.320 -0.015 0.000 0.203 33 K C 1.768 178.365 176.600 -0.004 0.000 1.047 33 K CA 2.140 58.418 56.287 -0.015 0.000 0.963 33 K CB 0.656 33.144 32.500 -0.021 0.000 0.759 33 K HN -0.392 7.700 8.250 -0.019 0.146 0.451 34 N N 0.510 119.208 118.700 -0.004 0.000 2.188 34 N HA -0.252 4.493 4.740 0.008 0.000 0.184 34 N C 2.372 177.886 175.510 0.006 0.000 1.018 34 N CA 2.531 55.583 53.050 0.002 0.000 0.858 34 N CB -0.350 38.134 38.487 -0.005 0.000 0.989 34 N HN -0.033 8.342 8.380 -0.008 0.000 0.426 35 L N 1.134 122.358 121.223 0.001 0.000 1.963 35 L HA -0.199 4.139 4.340 -0.003 0.000 0.220 35 L C -1.125 175.749 176.870 0.006 0.000 1.076 35 L CA 5.669 60.509 54.840 -0.000 0.000 0.772 35 L CB -1.681 40.375 42.059 -0.004 0.000 0.892 35 L HN -0.024 8.205 8.230 -0.001 0.000 0.435 36 P HA -0.181 4.246 4.420 0.011 0.000 0.221 36 P C 0.511 177.822 177.300 0.017 0.000 1.150 36 P CA 2.113 65.219 63.100 0.010 0.000 0.800 36 P CB -0.259 31.445 31.700 0.006 0.000 0.787 37 L N -3.730 117.504 121.223 0.017 0.000 2.291 37 L HA -0.087 4.268 4.340 0.025 0.000 0.214 37 L C 0.747 177.638 176.870 0.035 0.000 1.120 37 L CA 0.730 55.584 54.840 0.025 0.000 0.799 37 L CB 0.312 42.384 42.059 0.022 0.000 0.925 37 L HN -0.629 7.482 8.230 0.013 0.126 0.446 38 G N -3.572 105.249 108.800 0.035 0.000 2.176 38 G HA2 -0.365 3.624 3.960 0.048 0.000 0.232 38 G HA3 -0.365 3.628 3.960 0.055 0.000 0.232 38 G C -0.689 174.244 174.900 0.055 0.000 0.986 38 G CA -0.301 44.828 45.100 0.049 0.000 0.643 38 G HN -0.352 7.795 8.290 0.027 0.159 0.522 39 I N 1.626 122.221 120.570 0.041 0.000 2.532 39 I HA 0.498 4.885 4.170 0.049 -0.188 0.292 39 I C -0.732 175.404 176.117 0.031 0.000 1.014 39 I CA -0.066 61.256 61.300 0.037 0.000 1.340 39 I CB 1.241 39.255 38.000 0.024 0.000 1.422 39 I HN -0.207 7.962 8.210 0.032 0.060 0.528 40 T N 0.487 115.062 114.554 0.035 0.000 2.900 40 T HA 0.408 4.928 4.350 -0.000 -0.170 0.303 40 T C -1.152 173.501 174.700 -0.078 0.000 1.142 40 T CA -2.154 59.964 62.100 0.029 0.000 1.007 40 T CB 3.029 71.988 68.868 0.152 0.000 1.156 40 T HN 0.611 8.875 8.240 0.040 0.000 0.490 41 G N 0.154 108.784 108.800 -0.285 0.000 2.335 41 G HA2 0.381 3.710 3.960 -1.014 0.000 0.291 41 G HA3 0.381 4.267 3.960 -0.395 -0.163 0.291 41 G C -3.040 171.409 174.900 -0.751 0.000 1.261 41 G CA 0.592 45.307 45.100 -0.640 0.000 0.871 41 G HN -0.579 7.579 8.290 -0.219 0.000 0.491 42 I N -1.504 118.722 120.570 -0.573 0.000 3.004 42 I HA 0.358 4.481 4.170 -0.229 -0.090 0.305 42 I C -2.953 173.070 176.117 -0.158 0.000 1.312 42 I CA -1.436 59.687 61.300 -0.296 0.000 0.992 42 I CB 3.653 41.555 38.000 -0.164 0.000 1.282 42 I HN 0.010 7.918 8.210 -0.504 0.000 0.449 43 L N 3.154 124.360 121.223 -0.029 0.000 2.303 43 L HA 0.901 5.357 4.340 -0.071 -0.158 0.266 43 L C -1.835 175.146 176.870 0.186 0.000 1.011 43 L CA -1.663 53.199 54.840 0.036 0.000 0.818 43 L CB 3.971 46.072 42.059 0.070 0.000 1.326 43 L HN 0.207 8.308 8.230 0.002 0.130 0.435 44 L N -4.049 117.320 121.223 0.244 0.000 2.424 44 L HA 0.404 5.181 4.340 0.372 -0.213 0.258 44 L C -2.441 174.685 176.870 0.427 0.000 0.995 44 L CA -0.650 54.382 54.840 0.319 0.000 0.821 44 L CB 5.028 47.209 42.059 0.203 0.000 1.383 44 L HN -0.201 8.162 8.230 0.222 0.000 0.410 45 F N 1.066 121.156 119.950 0.234 0.000 2.588 45 F HA 0.850 5.557 4.527 -0.165 -0.279 0.314 45 F C -2.309 173.530 175.800 0.066 0.000 1.134 45 F CA -1.481 56.505 58.000 -0.024 0.000 0.961 45 F CB 4.103 42.971 39.000 -0.221 0.000 1.239 45 F HN 0.361 8.954 8.300 0.488 0.000 0.448 46 N N 4.192 122.526 118.700 -0.612 0.000 2.170 46 N HA 0.174 4.707 4.740 -0.344 0.000 0.222 46 N C -0.170 174.870 175.510 -0.783 0.000 1.218 46 N CA -1.104 51.620 53.050 -0.544 0.000 0.889 46 N CB 2.083 40.275 38.487 -0.492 0.000 1.083 46 N HN -0.140 7.754 8.380 -0.809 0.000 0.520 47 G N -0.707 107.140 108.800 -1.588 0.000 2.179 47 G HA2 -0.268 3.050 3.960 -1.070 0.000 0.220 47 G HA3 -0.268 3.346 3.960 -0.578 0.000 0.220 47 G C -2.054 172.428 174.900 -0.695 0.000 0.990 47 G CA 0.922 45.377 45.100 -1.074 0.000 0.646 47 G HN 0.077 6.546 8.290 -2.933 0.062 0.517 48 L N -3.136 117.659 121.223 -0.714 0.000 3.174 48 L HA 0.228 4.475 4.340 -0.155 0.000 0.313 48 L C -2.010 174.786 176.870 -0.124 0.000 1.021 48 L CA 0.937 55.615 54.840 -0.271 0.000 1.269 48 L CB 1.493 43.440 42.059 -0.186 0.000 2.173 48 L HN -0.116 7.480 8.230 -0.958 0.059 0.591 49 Q N -4.096 115.618 119.800 -0.143 0.000 2.445 49 Q HA 0.192 4.645 4.340 0.219 0.018 0.281 49 Q C -1.969 174.145 176.000 0.190 0.000 1.101 49 Q CA -1.669 54.243 55.803 0.183 0.000 0.833 49 Q CB 4.447 33.443 28.738 0.429 0.000 1.416 49 Q HN -0.624 7.448 8.270 -0.330 0.000 0.451 50 F N -1.071 119.089 119.950 0.349 0.000 2.553 50 F HA 0.659 5.656 4.527 0.253 -0.318 0.335 50 F C -1.003 174.688 175.800 -0.181 0.000 1.148 50 F CA -1.722 56.390 58.000 0.186 0.000 0.963 50 F CB 3.454 42.629 39.000 0.293 0.000 1.217 50 F HN 0.168 8.618 8.300 0.446 0.118 0.441 51 F N 6.510 126.083 119.950 -0.628 0.000 2.427 51 F HA 0.591 4.890 4.527 -0.640 -0.156 0.346 51 F C -2.199 173.276 175.800 -0.541 0.000 1.120 51 F CA -1.730 55.770 58.000 -0.832 0.000 1.033 51 F CB 3.378 41.456 39.000 -1.537 0.000 1.126 51 F HN 0.006 7.967 8.300 -0.384 0.108 0.462 52 Q N 7.261 126.259 119.800 -1.336 0.000 2.337 52 Q HA 0.636 4.814 4.340 -0.611 -0.204 0.270 52 Q C -1.729 173.633 176.000 -1.062 0.000 1.043 52 Q CA -1.961 53.218 55.803 -1.041 0.000 0.794 52 Q CB 4.917 33.026 28.738 -1.049 0.000 1.281 52 Q HN 0.832 8.108 8.270 -1.656 0.000 0.446 53 V N 6.628 126.173 119.914 -0.615 0.000 2.318 53 V HA 0.086 3.938 4.120 -0.446 0.000 0.271 53 V C -2.442 173.473 176.094 -0.299 0.000 1.030 53 V CA -0.907 61.161 62.300 -0.386 0.000 0.844 53 V CB 0.101 31.861 31.823 -0.105 0.000 1.015 53 V HN 0.790 8.708 8.190 -0.454 0.000 0.460 54 L N 8.578 129.660 121.223 -0.236 0.000 2.309 54 L HA 0.365 4.617 4.340 -0.146 0.000 0.282 54 L C -1.668 175.167 176.870 -0.059 0.000 1.036 54 L CA -1.111 53.647 54.840 -0.135 0.000 0.806 54 L CB 3.095 45.101 42.059 -0.089 0.000 1.220 54 L HN 0.897 8.964 8.230 -0.271 0.000 0.429 55 E N 1.570 121.763 120.200 -0.012 0.000 2.224 55 E HA 0.812 5.336 4.350 0.024 -0.160 0.265 55 E C -0.608 176.019 176.600 0.045 0.000 0.878 55 E CA -2.001 54.423 56.400 0.040 0.000 0.759 55 E CB 3.195 32.968 29.700 0.121 0.000 1.164 55 E HN 0.621 8.964 8.360 -0.028 0.000 0.414 56 G N 3.525 112.354 108.800 0.048 0.000 2.337 56 G HA2 -0.054 3.951 3.960 0.075 0.000 0.298 56 G HA3 -0.054 3.941 3.960 0.057 0.000 0.298 56 G C -2.117 172.830 174.900 0.079 0.000 1.335 56 G CA 0.260 45.399 45.100 0.064 0.000 0.875 56 G HN 0.918 9.232 8.290 0.039 0.000 0.579 57 T N -1.759 112.856 114.554 0.102 0.000 2.946 57 T HA -0.322 4.133 4.350 0.176 0.000 0.311 57 T C 0.834 175.598 174.700 0.107 0.000 1.063 57 T CA 0.568 62.754 62.100 0.143 0.000 1.139 57 T CB 0.315 69.288 68.868 0.175 0.000 0.994 57 T HN 0.061 8.358 8.240 0.096 0.000 0.547 58 E N 4.926 125.196 120.200 0.117 0.000 2.219 58 E HA -0.550 3.809 4.350 0.016 0.000 0.198 58 E C 1.583 178.184 176.600 0.002 0.000 0.998 58 E CA 4.180 60.603 56.400 0.039 0.000 0.818 58 E CB -0.024 29.703 29.700 0.045 0.000 0.741 58 E HN 0.495 8.970 8.360 0.191 0.000 0.477 59 E N -1.850 118.356 120.200 0.010 0.000 2.106 59 E HA -0.236 4.093 4.350 -0.035 0.000 0.192 59 E C 1.396 178.016 176.600 0.032 0.000 0.984 59 E CA 2.473 58.876 56.400 0.005 0.000 0.806 59 E CB -0.965 28.763 29.700 0.047 0.000 0.750 59 E HN 0.275 8.633 8.360 0.054 0.034 0.458 60 A N -0.244 122.607 122.820 0.051 0.000 1.930 60 A HA -0.105 4.240 4.320 0.043 0.000 0.215 60 A C 2.142 179.756 177.584 0.049 0.000 1.176 60 A CA 2.584 54.650 52.037 0.049 0.000 0.632 60 A CB -0.456 18.577 19.000 0.054 0.000 0.819 60 A HN -0.184 7.898 8.150 0.066 0.108 0.445 61 L N -2.196 119.055 121.223 0.048 0.000 2.046 61 L HA -0.459 3.920 4.340 0.065 0.000 0.208 61 L C 2.214 179.149 176.870 0.107 0.000 1.077 61 L CA 3.214 58.088 54.840 0.057 0.000 0.747 61 L CB -0.762 41.303 42.059 0.010 0.000 0.896 61 L HN 0.093 8.349 8.230 0.044 0.000 0.432 62 E N -0.426 119.820 120.200 0.077 0.000 2.023 62 E HA -0.448 4.003 4.350 0.168 0.000 0.196 62 E C 2.475 179.115 176.600 0.065 0.000 1.003 62 E CA 3.021 59.476 56.400 0.092 0.000 0.809 62 E CB -0.432 29.285 29.700 0.029 0.000 0.755 62 E HN -0.201 8.184 8.360 0.042 0.000 0.449 63 S N 0.358 116.076 115.700 0.031 0.000 2.359 63 S HA -0.334 4.124 4.470 -0.020 0.000 0.224 63 S C 2.372 176.975 174.600 0.005 0.000 1.035 63 S CA 3.398 61.600 58.200 0.003 0.000 1.018 63 S CB 0.060 63.262 63.200 0.005 0.000 0.876 63 S HN -0.780 7.548 8.310 0.029 0.000 0.448 64 L N 1.431 122.680 121.223 0.042 0.000 1.970 64 L HA -0.282 4.071 4.340 0.022 0.000 0.212 64 L C 1.551 178.462 176.870 0.068 0.000 1.071 64 L CA 3.065 57.937 54.840 0.052 0.000 0.751 64 L CB -0.777 41.327 42.059 0.075 0.000 0.889 64 L HN -0.009 8.253 8.230 0.054 0.000 0.432 65 F N -0.737 119.172 119.950 -0.069 0.000 2.192 65 F HA -0.418 3.975 4.527 -0.223 0.000 0.301 65 F C 1.840 177.520 175.800 -0.199 0.000 1.079 65 F CA 2.169 60.074 58.000 -0.158 0.000 1.303 65 F CB -0.605 38.332 39.000 -0.106 0.000 1.024 65 F HN 0.392 8.731 8.300 0.243 0.107 0.494 66 S N -2.381 113.156 115.700 -0.271 0.000 2.453 66 S HA -0.239 3.886 4.470 -0.575 0.000 0.231 66 S C 1.609 176.065 174.600 -0.240 0.000 1.005 66 S CA 2.418 60.407 58.200 -0.351 0.000 0.949 66 S CB -0.321 62.759 63.200 -0.200 0.000 0.774 66 S HN -0.193 7.952 8.310 -0.073 0.121 0.510 67 E N 0.268 120.379 120.200 -0.148 0.000 2.216 67 E HA -0.179 4.113 4.350 -0.096 0.000 0.192 67 E C 1.602 178.142 176.600 -0.099 0.000 0.988 67 E CA 2.094 58.434 56.400 -0.099 0.000 0.834 67 E CB 0.180 29.847 29.700 -0.055 0.000 0.772 67 E HN -0.190 7.928 8.360 -0.109 0.176 0.479 68 I N -0.698 119.791 120.570 -0.136 0.000 2.163 68 I HA -0.304 3.882 4.170 0.028 0.000 0.240 68 I C 1.577 177.656 176.117 -0.063 0.000 1.081 68 I CA 1.837 63.081 61.300 -0.093 0.000 1.353 68 I CB 0.366 38.196 38.000 -0.282 0.000 1.054 68 I HN -0.228 7.756 8.210 -0.164 0.128 0.407 69 Q N -3.562 116.051 119.800 -0.313 0.000 2.439 69 Q HA -0.247 3.933 4.340 -0.266 0.000 0.211 69 Q C 0.524 176.462 176.000 -0.104 0.000 0.978 69 Q CA 2.274 57.917 55.803 -0.267 0.000 0.897 69 Q CB -0.148 28.341 28.738 -0.414 0.000 0.956 69 Q HN -0.672 7.310 8.270 -0.481 0.000 0.483 70 S N -3.129 112.521 115.700 -0.084 0.000 2.634 70 S HA 0.085 4.522 4.470 -0.055 0.000 0.221 70 S C -1.055 173.533 174.600 -0.020 0.000 0.952 70 S CA -0.161 58.006 58.200 -0.056 0.000 0.930 70 S CB 0.048 63.203 63.200 -0.076 0.000 0.780 70 S HN -0.749 7.298 8.310 -0.113 0.196 0.498 71 D N 2.544 122.966 120.400 0.036 0.000 2.175 71 D HA 0.338 4.936 4.640 -0.070 0.000 0.248 71 D C -1.019 175.273 176.300 -0.013 0.000 1.047 71 D CA -2.076 51.898 54.000 -0.043 0.000 0.883 71 D CB 2.317 42.983 40.800 -0.224 0.000 1.180 71 D HN -0.415 7.844 8.370 0.129 0.188 0.438 72 P HA 0.093 4.539 4.420 0.043 0.000 0.239 72 P C -0.219 177.109 177.300 0.047 0.000 1.188 72 P CA 0.368 63.474 63.100 0.010 0.000 0.794 72 P CB 0.877 32.570 31.700 -0.011 0.000 0.937 73 R N -2.059 118.419 120.500 -0.035 0.000 2.151 73 R HA -0.372 4.144 4.340 0.292 0.000 0.220 73 R C -0.546 175.877 176.300 0.205 0.000 1.120 73 R CA 1.827 57.989 56.100 0.104 0.000 0.882 73 R CB 0.343 30.603 30.300 -0.067 0.000 0.806 73 R HN -0.741 7.574 8.270 -0.151 -0.135 0.440 74 H N -3.325 115.844 119.070 0.166 0.000 1.891 74 H HA -0.183 4.683 4.556 0.258 -0.155 0.317 74 H C -0.773 174.642 175.328 0.145 0.000 1.932 74 H CA -0.232 55.944 56.048 0.213 0.000 1.369 74 H CB 1.243 31.161 29.762 0.260 0.000 1.690 74 H HN -0.046 7.895 8.280 -0.565 0.000 0.527 75 R N -3.656 117.046 120.500 0.336 0.000 4.061 75 R HA 0.040 4.494 4.340 0.190 0.000 0.064 75 R C 0.198 176.525 176.300 0.045 0.000 0.748 75 R CA 0.773 56.975 56.100 0.170 0.000 2.017 75 R CB 0.633 31.024 30.300 0.152 0.000 1.493 75 R HN -0.279 8.170 8.270 0.298 0.000 0.437 76 D N 1.458 121.896 120.400 0.064 0.000 2.856 76 D HA 0.093 4.748 4.640 0.025 0.000 0.242 76 D C -0.336 175.980 176.300 0.028 0.000 1.226 76 D CA -0.245 53.782 54.000 0.045 0.000 0.855 76 D CB -0.470 40.378 40.800 0.080 0.000 1.065 76 D HN -0.084 8.355 8.370 0.116 0.000 0.462 77 V N 1.285 121.146 119.914 -0.088 0.000 2.446 77 V HA -0.043 4.318 4.120 0.079 -0.193 0.276 77 V C -1.478 174.637 176.094 0.036 0.000 1.030 77 V CA 0.431 62.683 62.300 -0.081 0.000 1.033 77 V CB -0.009 31.543 31.823 -0.452 0.000 0.993 77 V HN -0.436 7.556 8.190 -0.169 0.097 0.477 78 V N 8.793 128.814 119.914 0.179 0.000 2.709 78 V HA 0.296 4.540 4.120 0.208 0.000 0.308 78 V C -1.773 174.476 176.094 0.258 0.000 1.062 78 V CA -2.838 59.587 62.300 0.208 0.000 0.901 78 V CB 3.996 35.896 31.823 0.128 0.000 1.003 78 V HN 0.438 8.659 8.190 0.222 0.102 0.425 79 E N 8.027 128.412 120.200 0.308 0.000 2.383 79 E HA -0.189 3.926 4.350 -0.392 0.000 0.257 79 E C -0.797 175.780 176.600 -0.038 0.000 1.079 79 E CA 0.976 57.351 56.400 -0.042 0.000 0.934 79 E CB -0.497 29.192 29.700 -0.018 0.000 0.978 79 E HN 0.517 9.129 8.360 0.419 0.000 0.462 80 L N 7.233 128.406 121.223 -0.083 0.000 2.162 80 L HA -0.033 4.320 4.340 0.022 0.000 0.205 80 L C 0.434 177.272 176.870 -0.053 0.000 1.086 80 L CA 1.111 55.935 54.840 -0.026 0.000 0.778 80 L CB 1.080 43.142 42.059 0.006 0.000 0.928 80 L HN 0.939 8.975 8.230 -0.152 0.102 0.446 81 M N -3.824 115.699 119.600 -0.128 0.000 2.813 81 M HA 0.232 4.662 4.480 -0.082 0.000 0.270 81 M C -2.165 174.030 176.300 -0.175 0.000 1.267 81 M CA -0.280 54.950 55.300 -0.116 0.000 0.822 81 M CB 4.433 36.987 32.600 -0.076 0.000 1.671 81 M HN 0.167 8.237 8.290 -0.203 0.098 0.468 82 R N 0.915 121.324 120.500 -0.152 0.000 2.754 82 R HA 0.149 4.514 4.340 -0.185 -0.136 0.244 82 R C -2.567 173.598 176.300 -0.224 0.000 1.173 82 R CA 0.648 56.634 56.100 -0.190 0.000 0.840 82 R CB 0.608 30.789 30.300 -0.199 0.000 1.440 82 R HN 0.338 8.537 8.270 -0.119 0.000 0.338 83 D N 2.928 123.212 120.400 -0.194 0.000 2.457 83 D HA 0.290 4.763 4.640 -0.278 0.000 0.240 83 D C -1.417 174.781 176.300 -0.169 0.000 1.041 83 D CA -1.662 52.221 54.000 -0.194 0.000 0.861 83 D CB 3.950 44.707 40.800 -0.072 0.000 1.394 83 D HN -0.278 8.003 8.370 -0.149 0.000 0.473 84 Y N 0.851 121.152 120.300 0.002 0.000 2.511 84 Y HA 0.139 4.826 4.550 0.012 -0.130 0.332 84 Y C 0.254 176.149 175.900 -0.008 0.000 1.177 84 Y CA 0.952 59.059 58.100 0.011 0.000 1.422 84 Y CB 0.327 38.807 38.460 0.033 0.000 1.271 84 Y HN 0.325 8.510 8.280 -0.159 0.000 0.550 85 S N 2.619 118.415 115.700 0.160 0.000 2.667 85 S HA 0.256 4.719 4.470 -0.012 0.000 0.292 85 S C -1.304 173.326 174.600 0.050 0.000 1.126 85 S CA -1.099 57.102 58.200 0.001 0.000 0.881 85 S CB 3.553 66.663 63.200 -0.150 0.000 1.132 85 S HN 0.453 8.756 8.310 0.222 0.140 0.492 86 A N 0.442 123.291 122.820 0.048 0.000 2.551 86 A HA 0.320 4.726 4.320 0.143 0.000 0.252 86 A C -2.191 175.588 177.584 0.325 0.000 1.199 86 A CA 0.472 52.636 52.037 0.211 0.000 0.972 86 A CB 0.447 19.614 19.000 0.279 0.000 1.153 86 A HN 0.293 8.368 8.150 -0.125 0.000 0.559 87 Y N -5.418 114.922 120.300 0.066 0.000 2.592 87 Y HA 0.253 4.837 4.550 0.057 0.000 0.334 87 Y C -2.023 173.926 175.900 0.081 0.000 1.136 87 Y CA -2.833 55.302 58.100 0.059 0.000 1.042 87 Y CB 0.785 39.265 38.460 0.033 0.000 1.325 87 Y HN -0.665 7.439 8.280 -0.293 0.000 0.457 88 R N 2.301 122.908 120.500 0.177 0.000 2.202 88 R HA 0.136 4.533 4.340 0.096 0.000 0.334 88 R C -0.257 176.145 176.300 0.170 0.000 1.036 88 R CA -0.551 55.639 56.100 0.151 0.000 0.878 88 R CB 0.888 31.304 30.300 0.195 0.000 1.067 88 R HN 0.297 8.702 8.270 0.225 0.000 0.457 89 R N 1.688 122.257 120.500 0.115 0.000 2.090 89 R HA -0.142 4.227 4.340 0.049 0.000 0.228 89 R C -0.810 175.407 176.300 -0.140 0.000 1.110 89 R CA 1.023 57.110 56.100 -0.022 0.000 0.973 89 R CB 0.681 30.891 30.300 -0.149 0.000 0.869 89 R HN 0.398 8.736 8.270 0.113 0.000 0.440 90 F N -5.148 114.897 119.950 0.158 0.000 2.404 90 F HA 0.171 4.820 4.527 0.202 0.000 0.354 90 F C -0.357 175.560 175.800 0.194 0.000 1.122 90 F CA -1.033 57.072 58.000 0.176 0.000 1.080 90 F CB 0.893 39.981 39.000 0.148 0.000 1.131 90 F HN -0.530 8.027 8.300 0.427 0.000 0.471 91 H N 6.959 126.165 119.070 0.227 0.000 2.334 91 H HA 0.029 4.675 4.556 0.150 0.000 0.307 91 H C 1.158 176.573 175.328 0.145 0.000 1.092 91 H CA 1.162 57.304 56.048 0.156 0.000 1.567 91 H CB 2.179 32.005 29.762 0.107 0.000 1.505 91 H HN 0.316 8.817 8.280 0.368 0.000 0.637 92 G N 0.283 109.118 108.800 0.057 0.000 3.397 92 G HA2 -0.016 3.830 3.960 -0.190 0.000 0.248 92 G HA3 -0.016 3.974 3.960 0.051 0.000 0.248 92 G C -1.228 173.704 174.900 0.052 0.000 1.284 92 G CA -0.057 45.028 45.100 -0.025 0.000 1.570 92 G HN 0.335 8.788 8.290 0.271 0.000 0.587 93 T N 1.878 116.481 114.554 0.082 0.000 3.337 93 T HA 0.137 4.497 4.350 0.017 0.000 0.321 93 T C -0.804 173.920 174.700 0.040 0.000 0.852 93 T CA -0.074 62.072 62.100 0.077 0.000 1.242 93 T CB 1.557 70.535 68.868 0.183 0.000 0.979 93 T HN -0.652 7.516 8.240 0.081 0.121 0.508 94 G N 4.910 113.706 108.800 -0.006 0.000 2.418 94 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 94 G HA3 -0.183 3.768 3.960 -0.016 0.000 0.217 94 G C -1.437 173.430 174.900 -0.055 0.000 1.158 94 G CA 1.389 46.478 45.100 -0.018 0.000 0.771 94 G HN 0.650 8.931 8.290 -0.014 0.000 0.545 95 M N -1.864 117.697 119.600 -0.065 0.000 2.322 95 M HA 0.077 4.479 4.480 -0.131 0.000 0.285 95 M C -2.537 173.702 176.300 -0.102 0.000 1.119 95 M CA 0.153 55.399 55.300 -0.090 0.000 0.953 95 M CB 2.860 35.427 32.600 -0.054 0.000 1.701 95 M HN -0.945 7.315 8.290 -0.051 0.000 0.479 96 R N 3.299 123.723 120.500 -0.128 0.000 2.695 96 R HA 0.242 4.507 4.340 -0.124 0.000 0.288 96 R C -1.974 174.288 176.300 -0.065 0.000 1.344 96 R CA -1.316 54.694 56.100 -0.149 0.000 1.005 96 R CB 2.391 32.495 30.300 -0.325 0.000 1.233 96 R HN 0.085 8.271 8.270 -0.140 0.000 0.442 97 I N 4.564 125.138 120.570 0.007 0.000 2.938 97 I HA -0.107 4.222 4.170 0.132 -0.080 0.285 97 I C -1.784 174.450 176.117 0.194 0.000 1.182 97 I CA 0.000 61.372 61.300 0.119 0.000 1.388 97 I CB 1.155 39.245 38.000 0.151 0.000 1.390 97 I HN 0.254 8.459 8.210 -0.008 0.000 0.600 98 L N 5.329 126.738 121.223 0.309 0.000 2.433 98 L HA 0.326 4.958 4.340 0.488 0.000 0.256 98 L C -1.957 175.235 176.870 0.536 0.000 1.063 98 L CA -1.385 53.726 54.840 0.452 0.000 0.922 98 L CB 1.705 44.004 42.059 0.399 0.000 1.238 98 L HN 0.297 8.635 8.230 0.319 0.083 0.466 99 D N 4.572 125.244 120.400 0.454 0.000 2.479 99 D HA -0.159 4.695 4.640 0.357 0.000 0.253 99 D C 1.250 177.600 176.300 0.084 0.000 1.278 99 D CA 0.657 54.812 54.000 0.260 0.000 1.145 99 D CB -1.600 39.256 40.800 0.094 0.000 1.118 99 D HN 0.305 8.926 8.370 0.418 0.000 0.513 100 L N 2.315 123.686 121.223 0.246 0.000 2.261 100 L HA -0.352 4.311 4.340 0.537 0.000 0.216 100 L C 0.958 177.785 176.870 -0.073 0.000 1.114 100 L CA 2.501 57.461 54.840 0.201 0.000 0.777 100 L CB -0.965 41.190 42.059 0.159 0.000 0.910 100 L HN 0.291 8.697 8.230 0.318 0.015 0.440 101 R N -4.185 116.245 120.500 -0.116 0.000 2.249 101 R HA -0.254 3.990 4.340 -0.160 0.000 0.230 101 R C 1.169 177.342 176.300 -0.212 0.000 1.121 101 R CA 1.802 57.812 56.100 -0.151 0.000 0.997 101 R CB -0.385 29.866 30.300 -0.083 0.000 0.867 101 R HN -0.436 7.770 8.270 -0.039 0.040 0.465 102 L N -3.723 117.252 121.223 -0.413 0.000 2.286 102 L HA -0.095 4.059 4.340 -0.309 0.000 0.203 102 L C 0.529 177.115 176.870 -0.474 0.000 1.068 102 L CA 1.496 56.008 54.840 -0.547 0.000 0.811 102 L CB 0.612 42.148 42.059 -0.871 0.000 0.989 102 L HN -0.062 7.670 8.230 -0.499 0.199 0.467 103 F N -3.068 116.904 119.950 0.036 0.000 2.433 103 F HA 0.164 4.709 4.527 0.029 0.000 0.288 103 F C -0.810 174.993 175.800 0.005 0.000 0.996 103 F CA -1.213 56.805 58.000 0.030 0.000 1.104 103 F CB 0.934 39.965 39.000 0.052 0.000 1.946 103 F HN -0.790 6.843 8.300 -0.988 0.075 0.583 104 E N -3.965 116.388 120.200 0.256 0.000 2.296 104 E HA 0.165 4.560 4.350 0.074 0.000 0.224 104 E C 0.919 177.568 176.600 0.083 0.000 0.949 104 E CA -1.907 54.561 56.400 0.114 0.000 0.879 104 E CB 1.407 31.155 29.700 0.079 0.000 1.922 104 E HN -0.446 8.194 8.360 0.332 -0.082 0.437 105 T N 1.211 115.786 114.554 0.035 0.000 2.643 105 T HA -0.339 4.203 4.350 -0.022 -0.205 0.264 105 T C 1.472 176.171 174.700 -0.001 0.000 1.045 105 T CA 4.643 66.742 62.100 -0.002 0.000 1.155 105 T CB -0.207 68.652 68.868 -0.015 0.000 0.863 105 T HN 0.360 8.623 8.240 0.037 0.000 0.420 106 D N 0.362 120.769 120.400 0.012 0.000 2.277 106 D HA -0.188 4.451 4.640 -0.003 0.000 0.208 106 D C 1.804 178.109 176.300 0.008 0.000 0.962 106 D CA 2.340 56.344 54.000 0.008 0.000 0.865 106 D CB -0.387 40.421 40.800 0.014 0.000 0.939 106 D HN 0.392 8.774 8.370 0.020 0.000 0.510 107 G N -0.180 108.647 108.800 0.045 0.000 2.394 107 G HA2 -0.217 3.771 3.960 0.046 0.000 0.214 107 G HA3 -0.217 3.841 3.960 0.163 0.000 0.214 107 G C 0.552 175.429 174.900 -0.039 0.000 1.176 107 G CA 1.405 46.547 45.100 0.071 0.000 0.786 107 G HN -0.075 8.145 8.290 0.062 0.107 0.533 108 A N 2.240 125.057 122.820 -0.004 0.000 1.855 108 A HA -0.140 3.785 4.320 -0.659 0.000 0.215 108 A C 1.726 179.195 177.584 -0.192 0.000 1.191 108 A CA 2.736 54.666 52.037 -0.180 0.000 0.613 108 A CB -0.702 18.353 19.000 0.091 0.000 0.829 108 A HN 0.014 8.139 8.150 0.097 0.083 0.442 109 L N -2.067 119.098 121.223 -0.098 0.000 2.043 109 L HA -0.384 3.906 4.340 -0.083 0.000 0.212 109 L C 2.074 178.847 176.870 -0.161 0.000 1.075 109 L CA 3.125 57.908 54.840 -0.095 0.000 0.752 109 L CB -0.533 41.503 42.059 -0.037 0.000 0.891 109 L HN -0.552 7.645 8.230 -0.054 0.000 0.432 110 E N -2.576 117.537 120.200 -0.144 0.000 2.118 110 E HA -0.400 3.872 4.350 -0.130 0.000 0.195 110 E C 2.557 179.013 176.600 -0.240 0.000 0.992 110 E CA 3.202 59.513 56.400 -0.148 0.000 0.804 110 E CB -0.874 28.777 29.700 -0.081 0.000 0.741 110 E HN -0.535 7.760 8.360 -0.105 0.002 0.458 111 E N -0.762 119.242 120.200 -0.327 0.000 2.033 111 E HA -0.320 3.875 4.350 -0.258 0.000 0.199 111 E C 2.555 178.637 176.600 -0.864 0.000 1.011 111 E CA 2.727 58.884 56.400 -0.406 0.000 0.815 111 E CB -0.733 28.669 29.700 -0.498 0.000 0.755 111 E HN -0.788 7.256 8.360 -0.330 0.118 0.451 112 I N -1.001 119.105 120.570 -0.773 0.000 2.087 112 I HA -0.470 2.729 4.170 -1.618 0.000 0.240 112 I C 2.670 178.317 176.117 -0.783 0.000 1.054 112 I CA 4.072 64.819 61.300 -0.922 0.000 1.311 112 I CB -0.272 37.579 38.000 -0.249 0.000 1.024 112 I HN -0.563 7.387 8.210 -0.433 0.000 0.402 113 L N -2.256 118.695 121.223 -0.453 0.000 2.081 113 L HA -0.375 3.964 4.340 -0.002 0.000 0.212 113 L C 2.914 179.734 176.870 -0.083 0.000 1.080 113 L CA 2.801 57.549 54.840 -0.153 0.000 0.754 113 L CB -1.817 40.184 42.059 -0.096 0.000 0.893 113 L HN -0.595 7.383 8.230 -0.420 0.000 0.433 114 R N -2.293 118.070 120.500 -0.229 0.000 2.120 114 R HA -0.269 4.068 4.340 -0.006 0.000 0.234 114 R C 1.197 177.508 176.300 0.018 0.000 1.123 114 R CA 2.783 58.833 56.100 -0.084 0.000 0.975 114 R CB 0.396 30.672 30.300 -0.041 0.000 0.866 114 R HN 0.052 8.010 8.270 -0.341 0.108 0.446 115 F N -7.375 112.635 119.950 0.100 0.000 2.805 115 F HA 0.440 5.027 4.527 0.100 0.000 0.317 115 F C -2.040 173.854 175.800 0.157 0.000 1.146 115 F CA -3.095 54.976 58.000 0.119 0.000 1.265 115 F CB -0.653 38.417 39.000 0.117 0.000 0.992 115 F HN -0.483 7.174 8.300 -0.852 0.132 0.511 116 S N 0.429 116.189 115.700 0.099 0.000 2.704 116 S HA 0.379 4.932 4.470 0.138 0.000 0.296 116 S C -0.785 173.851 174.600 0.061 0.000 1.138 116 S CA -1.168 57.069 58.200 0.063 0.000 0.875 116 S CB 3.201 66.337 63.200 -0.106 0.000 1.151 116 S HN -0.706 7.442 8.310 0.005 0.165 0.500 117 T N -0.757 113.783 114.554 -0.023 0.000 3.658 117 T HA 0.318 4.599 4.350 -0.115 0.000 0.245 117 T C 0.432 175.075 174.700 -0.095 0.000 1.292 117 T CA -1.068 60.991 62.100 -0.069 0.000 1.598 117 T CB 0.212 69.051 68.868 -0.048 0.000 0.861 117 T HN 0.056 8.204 8.240 -0.153 0.000 0.663 118 F N 1.705 121.546 119.950 -0.181 0.000 2.798 118 F HA -0.004 4.438 4.527 -0.142 0.000 0.324 118 F C -1.258 174.475 175.800 -0.110 0.000 1.210 118 F CA -2.948 54.957 58.000 -0.157 0.000 1.379 118 F CB -2.739 36.145 39.000 -0.194 0.000 1.368 118 F HN -0.023 8.473 8.300 0.328 0.000 0.565 119 G N -1.256 107.361 108.800 -0.305 0.000 3.028 119 G HA2 -0.181 3.511 3.960 -0.447 0.000 0.205 119 G HA3 -0.181 3.628 3.960 -0.252 0.000 0.205 119 G C -0.578 174.228 174.900 -0.158 0.000 1.182 119 G CA 0.006 44.925 45.100 -0.301 0.000 0.860 119 G HN -0.412 7.639 8.290 -0.213 0.111 0.507 120 V N -4.737 115.145 119.914 -0.054 0.000 3.747 120 V HA -0.186 3.928 4.120 -0.011 0.000 0.299 120 V C 0.830 176.907 176.094 -0.028 0.000 1.103 120 V CA -0.216 62.091 62.300 0.012 0.000 1.154 120 V CB 0.480 32.376 31.823 0.122 0.000 1.127 120 V HN -0.757 7.273 8.190 -0.016 0.151 0.482 121 T N -0.258 114.292 114.554 -0.006 0.000 2.643 121 T HA -0.200 4.126 4.350 -0.039 0.000 0.264 121 T C 0.158 174.850 174.700 -0.012 0.000 1.045 121 T CA 2.689 64.779 62.100 -0.017 0.000 1.155 121 T CB 0.468 69.336 68.868 0.000 0.000 0.863 121 T HN 0.505 8.759 8.240 0.023 0.000 0.420 122 E N -2.440 117.764 120.200 0.007 0.000 2.406 122 E HA 0.288 4.628 4.350 -0.018 0.000 0.297 122 E C -2.160 174.433 176.600 -0.012 0.000 0.917 122 E CA -1.695 54.702 56.400 -0.006 0.000 0.795 122 E CB 0.373 30.073 29.700 0.000 0.000 1.285 122 E HN -0.455 7.921 8.360 0.026 0.000 0.400 123 P HA -0.094 4.273 4.420 -0.087 0.000 0.236 123 P C -0.847 176.437 177.300 -0.027 0.000 1.172 123 P CA 0.669 63.637 63.100 -0.220 0.000 0.759 123 P CB 0.229 31.417 31.700 -0.853 0.000 0.843 124 V N -2.145 117.782 119.914 0.021 0.000 2.221 124 V HA -0.361 3.866 4.120 0.179 0.000 0.244 124 V C 1.365 177.540 176.094 0.136 0.000 1.043 124 V CA 2.518 64.885 62.300 0.111 0.000 0.996 124 V CB -0.076 31.785 31.823 0.064 0.000 0.636 124 V HN -0.165 7.912 8.190 -0.020 0.101 0.454 125 N N -3.271 115.485 118.700 0.092 0.000 2.571 125 N HA -0.230 4.561 4.740 0.085 0.000 0.189 125 N C -0.239 175.333 175.510 0.103 0.000 1.154 125 N CA 0.463 53.566 53.050 0.087 0.000 0.907 125 N CB -0.385 38.142 38.487 0.066 0.000 0.977 125 N HN -0.146 8.277 8.380 0.071 0.000 0.449 126 D N 0.990 121.467 120.400 0.129 0.000 2.356 126 D HA -0.211 4.498 4.640 0.114 0.000 0.272 126 D C 0.727 177.121 176.300 0.157 0.000 1.337 126 D CA 0.483 54.569 54.000 0.143 0.000 0.970 126 D CB 0.058 40.954 40.800 0.160 0.000 1.092 126 D HN -0.645 7.597 8.370 0.128 0.204 0.516 127 R N 5.206 125.770 120.500 0.106 0.000 2.154 127 R HA -0.436 3.951 4.340 0.078 0.000 0.248 127 R C 1.450 177.813 176.300 0.105 0.000 1.155 127 R CA 3.140 59.290 56.100 0.084 0.000 0.979 127 R CB -0.602 29.726 30.300 0.046 0.000 0.869 127 R HN -0.051 8.272 8.270 0.089 0.000 0.452 128 M N -1.317 118.362 119.600 0.133 0.000 2.123 128 M HA -0.181 4.385 4.480 0.143 0.000 0.263 128 M C 0.931 177.371 176.300 0.233 0.000 1.069 128 M CA 3.393 58.797 55.300 0.173 0.000 1.133 128 M CB -0.723 31.983 32.600 0.177 0.000 1.356 128 M HN -0.376 7.962 8.290 0.126 0.028 0.415 129 F N 1.411 121.404 119.950 0.072 0.000 2.293 129 F HA -0.326 4.219 4.527 0.030 0.000 0.300 129 F C 1.448 177.257 175.800 0.016 0.000 1.086 129 F CA 3.352 61.370 58.000 0.030 0.000 1.375 129 F CB -0.107 38.891 39.000 -0.003 0.000 1.045 129 F HN -0.121 8.561 8.300 0.332 -0.183 0.516 130 R N -2.039 118.483 120.500 0.038 0.000 2.091 130 R HA -0.309 3.973 4.340 -0.097 0.000 0.238 130 R C 1.784 178.014 176.300 -0.116 0.000 1.136 130 R CA 2.878 58.948 56.100 -0.050 0.000 0.959 130 R CB -0.802 29.519 30.300 0.034 0.000 0.856 130 R HN 0.023 8.364 8.270 0.157 0.023 0.437 131 L N -2.788 118.426 121.223 -0.016 0.000 2.084 131 L HA -0.113 4.226 4.340 -0.002 0.000 0.202 131 L C 1.844 178.503 176.870 -0.352 0.000 1.074 131 L CA 2.088 56.944 54.840 0.027 0.000 0.757 131 L CB -0.151 42.137 42.059 0.381 0.000 0.918 131 L HN -0.932 7.331 8.230 0.064 0.005 0.444 132 L N -0.490 120.592 121.223 -0.235 0.000 1.991 132 L HA -0.546 3.171 4.340 -1.038 0.000 0.221 132 L C 1.860 178.380 176.870 -0.584 0.000 1.079 132 L CA 3.888 58.435 54.840 -0.489 0.000 0.778 132 L CB -0.075 41.968 42.059 -0.027 0.000 0.893 132 L HN 0.389 8.681 8.230 0.104 0.000 0.437 133 S N -2.336 112.951 115.700 -0.689 0.000 2.453 133 S HA -0.266 3.915 4.470 -0.482 0.000 0.231 133 S C 1.618 175.978 174.600 -0.401 0.000 1.005 133 S CA 2.737 60.553 58.200 -0.639 0.000 0.949 133 S CB -0.603 61.971 63.200 -1.043 0.000 0.774 133 S HN 0.040 7.733 8.310 -0.850 0.108 0.510 134 A N 1.894 124.497 122.820 -0.362 0.000 2.014 134 A HA -0.124 4.080 4.320 -0.193 0.000 0.218 134 A C 1.584 179.053 177.584 -0.191 0.000 1.163 134 A CA 2.369 54.273 52.037 -0.223 0.000 0.652 134 A CB -0.733 18.181 19.000 -0.144 0.000 0.808 134 A HN -0.778 6.957 8.150 -0.415 0.167 0.449 135 F N -0.710 118.953 119.950 -0.479 0.000 2.335 135 F HA -0.197 4.233 4.527 -0.257 -0.057 0.296 135 F C 1.656 177.289 175.800 -0.278 0.000 1.091 135 F CA 3.149 60.905 58.000 -0.408 0.000 1.399 135 F CB 1.075 39.658 39.000 -0.694 0.000 1.067 135 F HN -0.136 7.793 8.300 -0.416 0.121 0.520 136 I N -0.595 119.873 120.570 -0.170 0.000 2.439 136 I HA -0.524 3.599 4.170 -0.079 0.000 0.251 136 I C 0.820 176.847 176.117 -0.150 0.000 1.139 136 I CA 3.256 64.477 61.300 -0.132 0.000 1.438 136 I CB 0.076 38.000 38.000 -0.126 0.000 1.085 136 I HN -0.365 7.623 8.210 -0.230 0.084 0.427 137 A N -0.879 121.838 122.820 -0.172 0.000 1.862 137 A HA 0.055 4.316 4.320 -0.098 0.000 0.211 137 A C 0.849 178.356 177.584 -0.128 0.000 1.220 137 A CA 2.139 54.096 52.037 -0.132 0.000 0.616 137 A CB 0.128 19.048 19.000 -0.135 0.000 0.878 137 A HN -0.203 7.618 8.150 -0.203 0.207 0.453 138 D N -3.002 117.304 120.400 -0.157 0.000 2.355 138 D HA 0.069 4.650 4.640 -0.099 0.000 0.206 138 D C 1.736 177.900 176.300 -0.228 0.000 1.010 138 D CA 1.967 55.883 54.000 -0.140 0.000 0.875 138 D CB 0.988 41.728 40.800 -0.101 0.000 0.966 138 D HN -0.088 8.056 8.370 -0.172 0.123 0.512 139 G N -1.770 106.781 108.800 -0.415 0.000 2.708 139 G HA2 -0.155 3.438 3.960 -0.611 0.000 0.210 139 G HA3 -0.155 2.856 3.960 -1.668 -0.053 0.210 139 G C 0.091 174.548 174.900 -0.737 0.000 1.141 139 G CA 0.901 45.487 45.100 -0.857 0.000 0.788 139 G HN -0.564 7.403 8.290 -0.370 0.101 0.531 140 G N -1.425 107.136 108.800 -0.399 0.000 2.403 140 G HA2 -0.182 3.553 3.960 -0.374 0.000 0.216 140 G HA3 -0.182 3.684 3.960 -0.156 0.000 0.216 140 G C -0.082 174.657 174.900 -0.268 0.000 1.154 140 G CA -0.306 44.616 45.100 -0.297 0.000 0.784 140 G HN -0.523 7.476 8.290 -0.293 0.115 0.538 141 R N -2.529 117.888 120.500 -0.137 0.000 1.972 141 R HA -0.366 3.966 4.340 -0.013 0.000 0.357 141 R C -1.308 174.936 176.300 -0.094 0.000 1.200 141 R CA 0.494 56.543 56.100 -0.085 0.000 1.089 141 R CB -2.444 27.769 30.300 -0.145 0.000 3.139 141 R HN -0.696 7.510 8.270 -0.106 0.000 0.492 142 Y N 3.432 123.671 120.300 -0.103 0.000 2.408 142 Y HA -0.033 4.463 4.550 -0.089 0.000 0.324 142 Y C 0.783 176.643 175.900 -0.066 0.000 1.302 142 Y CA 0.142 58.192 58.100 -0.083 0.000 1.384 142 Y CB 1.632 40.049 38.460 -0.072 0.000 1.367 142 Y HN 0.004 8.437 8.280 0.255 0.000 0.525 143 C N -0.110 119.248 119.300 0.096 0.000 4.210 143 C HA 0.069 4.557 4.460 0.047 0.000 0.334 143 C C -0.878 174.137 174.990 0.042 0.000 2.231 143 C CA 0.953 59.995 59.018 0.040 0.000 1.540 143 C CB 0.345 28.076 27.740 -0.015 0.000 2.780 143 C HN 0.252 8.560 8.230 0.130 0.000 0.536 144 L N 0.854 122.124 121.223 0.078 0.000 2.437 144 L HA 0.408 4.772 4.340 0.039 0.000 0.188 144 L C -1.940 174.990 176.870 0.099 0.000 1.123 144 L CA 0.635 55.510 54.840 0.059 0.000 0.981 144 L CB -1.496 40.574 42.059 0.019 0.000 1.935 144 L HN -0.517 7.794 8.230 0.135 0.000 0.494 145 P HA 0.175 4.651 4.420 0.094 0.000 0.276 145 P C -1.485 175.870 177.300 0.093 0.000 1.235 145 P CA -0.257 62.951 63.100 0.180 0.000 0.772 145 P CB 0.341 32.225 31.700 0.306 0.000 0.871 146 E N 2.621 122.817 120.200 -0.007 0.000 2.156 146 E HA 0.189 4.461 4.350 -0.129 0.000 0.279 146 E C -0.584 175.937 176.600 -0.132 0.000 0.965 146 E CA -2.845 53.503 56.400 -0.086 0.000 0.789 146 E CB 1.128 30.799 29.700 -0.050 0.000 1.098 146 E HN -0.007 8.359 8.360 0.010 0.000 0.397 147 P HA 0.073 4.391 4.420 -0.170 0.000 0.236 147 P C 0.039 177.269 177.300 -0.117 0.000 1.177 147 P CA 0.256 63.240 63.100 -0.194 0.000 0.773 147 P CB 0.414 31.948 31.700 -0.276 0.000 0.878 148 L N 0.000 121.164 121.223 -0.098 0.000 2.949 148 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 148 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 148 L CB 0.000 42.025 42.059 -0.058 0.000 0.961 148 L HN 0.000 8.110 8.230 -0.109 0.055 0.502