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 3icq_1_B DATA FIRST_RESID 11 DATA SEQUENCE PTFKLVLVGD GGTGKTTFVK RHLTGEFEKK YIATIGVEVH PLSFYTNFGE DATA SEQUENCE IKFDVWDTAG LEKFGGLRDG YYINAQCAII MFDVTSRITY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDVKE RKVKAKTITF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL AGNPQLE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.040 177.300 -0.434 0.000 1.155 11 P CA 0.000 62.917 63.100 -0.304 0.000 0.800 11 P CB 0.000 31.598 31.700 -0.170 0.000 0.726 12 T N 1.490 115.758 114.554 -0.476 0.000 2.829 12 T HA 0.741 5.093 4.350 0.003 0.000 0.282 12 T C -0.466 173.889 174.700 -0.575 0.000 0.990 12 T CA -0.232 61.648 62.100 -0.367 0.000 1.028 12 T CB 1.027 69.810 68.868 -0.141 0.000 0.951 12 T HN -0.006 8.234 8.240 0.000 0.000 0.460 13 F N 1.552 121.421 119.950 -0.136 0.000 2.540 13 F HA 0.474 5.002 4.527 0.002 0.000 0.317 13 F C 0.376 176.205 175.800 0.048 0.000 1.104 13 F CA -1.228 56.711 58.000 -0.102 0.000 0.913 13 F CB 1.882 40.721 39.000 -0.269 0.000 1.170 13 F HN 0.330 8.630 8.300 0.000 0.000 0.450 14 K N 4.214 124.788 120.400 0.290 0.000 2.312 14 K HA 0.499 4.821 4.320 0.003 0.000 0.287 14 K C -1.390 175.398 176.600 0.313 0.000 1.062 14 K CA -0.308 56.149 56.287 0.283 0.000 0.934 14 K CB 0.605 33.190 32.500 0.142 0.000 1.027 14 K HN 0.789 9.039 8.250 0.000 0.000 0.478 15 L N 6.670 128.144 121.223 0.417 0.000 2.342 15 L HA 0.340 4.682 4.340 0.003 0.000 0.276 15 L C -0.817 176.271 176.870 0.364 0.000 0.997 15 L CA -1.030 54.054 54.840 0.407 0.000 0.838 15 L CB 1.518 43.928 42.059 0.585 0.000 1.224 15 L HN 0.506 8.736 8.230 0.000 0.000 0.416 16 V N 3.077 123.145 119.914 0.256 0.000 2.465 16 V HA 0.453 4.575 4.120 0.003 0.000 0.279 16 V C -0.431 175.792 176.094 0.215 0.000 1.045 16 V CA -0.735 61.736 62.300 0.286 0.000 0.938 16 V CB 1.494 33.488 31.823 0.285 0.000 0.986 16 V HN 0.656 8.846 8.190 0.000 0.000 0.467 17 L N 7.341 128.703 121.223 0.232 0.000 2.280 17 L HA 0.803 5.145 4.340 0.003 0.000 0.287 17 L C -0.186 176.727 176.870 0.073 0.000 1.023 17 L CA -0.130 54.785 54.840 0.126 0.000 0.819 17 L CB 1.259 43.413 42.059 0.159 0.000 1.212 17 L HN 0.928 9.158 8.230 0.000 0.000 0.420 18 V N 2.763 122.655 119.914 -0.036 0.000 2.962 18 V HA 1.132 5.254 4.120 0.003 0.000 0.313 18 V C -0.280 175.500 176.094 -0.523 0.000 1.099 18 V CA 0.354 62.538 62.300 -0.193 0.000 0.971 18 V CB 1.396 33.244 31.823 0.040 0.000 1.028 18 V HN 1.072 9.262 8.190 0.000 0.000 0.430 19 G N 1.601 109.771 108.800 -1.050 0.000 2.441 19 G HA2 0.404 4.366 3.960 0.003 0.000 0.294 19 G HA3 0.404 4.366 3.960 0.003 0.000 0.294 19 G C -1.746 172.453 174.900 -1.169 0.000 1.393 19 G CA -0.437 44.008 45.100 -1.093 0.000 0.796 19 G HN 0.901 9.191 8.290 0.000 0.000 0.494 20 D N -0.620 119.483 120.400 -0.495 0.000 2.384 20 D HA 0.472 5.114 4.640 0.003 0.000 0.244 20 D C 1.112 177.389 176.300 -0.037 0.000 1.251 20 D CA 0.632 54.622 54.000 -0.016 0.000 0.961 20 D CB 1.065 41.967 40.800 0.170 0.000 1.116 20 D HN 0.586 8.956 8.370 0.000 0.000 0.484 21 G N -1.606 107.233 108.800 0.065 0.000 2.442 21 G HA2 0.424 4.386 3.960 0.003 0.000 0.249 21 G HA3 0.424 4.386 3.960 0.003 0.000 0.249 21 G C 0.810 175.694 174.900 -0.027 0.000 1.263 21 G CA 0.153 45.292 45.100 0.065 0.000 0.846 21 G HN 0.782 9.072 8.290 0.000 0.000 0.555 22 G N 0.905 109.630 108.800 -0.125 0.000 2.143 22 G HA2 -0.255 3.707 3.960 0.003 0.000 0.249 22 G HA3 -0.255 3.707 3.960 0.003 0.000 0.249 22 G C 1.160 175.922 174.900 -0.229 0.000 0.981 22 G CA 1.332 46.166 45.100 -0.444 0.000 0.665 22 G HN 1.740 10.030 8.290 0.000 0.000 0.528 23 T N -2.484 112.003 114.554 -0.112 0.000 3.100 23 T HA 0.441 4.793 4.350 0.003 0.000 0.253 23 T C 2.168 176.836 174.700 -0.053 0.000 1.118 23 T CA 1.483 63.542 62.100 -0.069 0.000 1.058 23 T CB 0.383 69.214 68.868 -0.062 0.000 0.953 23 T HN 2.184 10.424 8.240 0.000 0.000 0.515 24 G N 1.613 110.397 108.800 -0.026 0.000 2.134 24 G HA2 -0.253 3.709 3.960 0.003 0.000 0.209 24 G HA3 -0.253 3.709 3.960 0.003 0.000 0.209 24 G C 0.721 175.678 174.900 0.096 0.000 0.993 24 G CA 0.264 45.391 45.100 0.045 0.000 0.669 24 G HN 0.541 8.831 8.290 0.000 0.000 0.519 25 K N -0.304 120.133 120.400 0.062 0.000 2.009 25 K HA -0.094 4.228 4.320 0.003 0.000 0.210 25 K C 2.557 179.284 176.600 0.212 0.000 1.049 25 K CA 1.966 58.318 56.287 0.107 0.000 0.929 25 K CB -0.425 32.102 32.500 0.045 0.000 0.714 25 K HN 0.331 8.581 8.250 0.000 0.000 0.440 26 T N 0.941 115.595 114.554 0.166 0.000 2.746 26 T HA -0.129 4.223 4.350 0.003 0.000 0.267 26 T C 2.001 176.786 174.700 0.142 0.000 1.039 26 T CA 1.856 64.051 62.100 0.158 0.000 1.142 26 T CB -0.452 68.493 68.868 0.129 0.000 0.866 26 T HN 0.300 8.540 8.240 0.000 0.000 0.444 27 T N 2.079 116.713 114.554 0.134 0.000 2.652 27 T HA -0.109 4.243 4.350 0.003 0.000 0.267 27 T C 1.548 176.371 174.700 0.206 0.000 1.039 27 T CA 1.264 63.425 62.100 0.101 0.000 1.153 27 T CB -0.659 68.264 68.868 0.093 0.000 0.863 27 T HN 0.322 8.562 8.240 0.000 0.000 0.428 28 F N 2.040 122.069 119.950 0.133 0.000 2.087 28 F HA -0.207 4.322 4.527 0.003 0.000 0.299 28 F C 2.236 178.203 175.800 0.277 0.000 1.100 28 F CA 0.946 59.072 58.000 0.210 0.000 1.226 28 F CB -0.794 38.294 39.000 0.148 0.000 0.983 28 F HN -0.058 8.242 8.300 0.000 0.000 0.479 29 V N 0.432 120.462 119.914 0.194 0.000 2.261 29 V HA -0.305 3.817 4.120 0.003 0.000 0.246 29 V C 2.762 178.862 176.094 0.010 0.000 1.047 29 V CA 2.944 65.298 62.300 0.089 0.000 1.015 29 V CB -1.719 30.211 31.823 0.178 0.000 0.642 29 V HN 0.452 8.642 8.190 0.000 0.000 0.446 30 K N 0.442 120.838 120.400 -0.008 0.000 2.020 30 K HA -0.297 4.025 4.320 0.003 0.000 0.212 30 K C 2.153 178.720 176.600 -0.055 0.000 1.050 30 K CA 2.298 58.541 56.287 -0.072 0.000 0.929 30 K CB -0.927 31.530 32.500 -0.073 0.000 0.714 30 K HN 0.396 8.646 8.250 0.000 0.000 0.443 31 R N 0.053 120.542 120.500 -0.018 0.000 2.113 31 R HA -0.176 4.166 4.340 0.003 0.000 0.244 31 R C 2.232 178.436 176.300 -0.161 0.000 1.142 31 R CA 2.492 58.542 56.100 -0.084 0.000 0.953 31 R CB -0.845 29.410 30.300 -0.076 0.000 0.860 31 R HN 0.839 9.109 8.270 0.000 0.000 0.438 32 H N -1.724 117.247 119.070 -0.166 0.000 2.482 32 H HA 0.143 4.701 4.556 0.003 0.000 0.286 32 H C 1.765 176.983 175.328 -0.183 0.000 1.017 32 H CA 1.458 57.419 56.048 -0.146 0.000 1.322 32 H CB -0.033 29.612 29.762 -0.195 0.000 1.426 32 H HN 0.241 8.521 8.280 0.000 0.000 0.546 33 L N -0.300 120.888 121.223 -0.058 0.000 2.102 33 L HA 0.038 4.380 4.340 0.003 0.000 0.202 33 L C 2.432 179.236 176.870 -0.110 0.000 1.076 33 L CA 2.153 56.925 54.840 -0.113 0.000 0.761 33 L CB -1.410 40.552 42.059 -0.162 0.000 0.921 33 L HN 0.593 8.823 8.230 0.000 0.000 0.444 34 T N -5.853 108.638 114.554 -0.107 0.000 2.969 34 T HA 0.434 4.786 4.350 0.003 0.000 0.250 34 T C 1.668 176.316 174.700 -0.087 0.000 1.021 34 T CA 1.211 63.255 62.100 -0.093 0.000 1.003 34 T CB 0.577 69.391 68.868 -0.091 0.000 1.040 34 T HN 2.045 10.285 8.240 0.000 0.000 0.492 35 G N 0.700 109.438 108.800 -0.102 0.000 2.194 35 G HA2 -0.030 3.932 3.960 0.003 0.000 0.236 35 G HA3 -0.030 3.932 3.960 0.003 0.000 0.236 35 G C 0.094 174.948 174.900 -0.076 0.000 0.987 35 G CA 0.534 45.564 45.100 -0.116 0.000 0.635 35 G HN 1.111 9.401 8.290 0.000 0.000 0.520 36 E N -0.118 120.051 120.200 -0.053 0.000 2.343 36 E HA 0.658 5.010 4.350 0.003 0.000 0.269 36 E C -0.489 176.127 176.600 0.027 0.000 1.047 36 E CA -0.288 56.102 56.400 -0.016 0.000 0.874 36 E CB 1.034 30.710 29.700 -0.040 0.000 1.033 36 E HN 1.294 9.654 8.360 0.000 0.000 0.409 37 F N 1.966 121.881 119.950 -0.058 0.000 2.347 37 F HA 0.457 4.986 4.527 0.003 0.000 0.366 37 F C -0.032 175.761 175.800 -0.013 0.000 1.107 37 F CA -1.224 56.753 58.000 -0.037 0.000 1.058 37 F CB 1.825 40.799 39.000 -0.043 0.000 1.236 37 F HN 0.454 8.754 8.300 0.000 0.000 0.456 38 E N 5.125 124.876 120.200 -0.748 0.000 2.129 38 E HA 0.285 4.637 4.350 0.003 0.000 0.283 38 E C 0.788 176.928 176.600 -0.767 0.000 1.080 38 E CA 0.251 56.317 56.400 -0.557 0.000 0.867 38 E CB 1.245 30.769 29.700 -0.293 0.000 1.056 38 E HN 0.741 9.101 8.360 0.000 0.000 0.404 39 K N 2.829 122.970 120.400 -0.431 0.000 2.432 39 K HA 0.109 4.431 4.320 0.003 0.000 0.196 39 K C 1.050 177.617 176.600 -0.056 0.000 1.038 39 K CA 1.417 57.600 56.287 -0.173 0.000 0.986 39 K CB -0.802 31.740 32.500 0.069 0.000 0.782 39 K HN 0.547 8.797 8.250 0.000 0.000 0.485 40 K N 0.315 120.680 120.400 -0.059 0.000 2.130 40 K HA 0.597 4.919 4.320 0.003 0.000 0.268 40 K C -0.774 175.872 176.600 0.076 0.000 0.983 40 K CA -0.761 55.537 56.287 0.018 0.000 0.893 40 K CB 0.524 33.024 32.500 0.000 0.000 1.066 40 K HN 0.450 8.700 8.250 0.000 0.000 0.450 41 Y N 2.361 122.649 120.300 -0.019 0.000 2.404 41 Y HA 0.523 5.075 4.550 0.003 0.000 0.344 41 Y C -0.528 175.382 175.900 0.016 0.000 0.970 41 Y CA -1.535 56.564 58.100 -0.003 0.000 1.180 41 Y CB 0.326 38.796 38.460 0.018 0.000 1.138 41 Y HN 0.484 8.764 8.280 0.000 0.000 0.510 42 I N 6.935 127.377 120.570 -0.213 0.000 2.437 42 I HA 0.377 4.549 4.170 0.003 0.000 0.279 42 I C 0.007 175.913 176.117 -0.352 0.000 1.028 42 I CA -0.973 60.143 61.300 -0.307 0.000 1.142 42 I CB 0.886 38.814 38.000 -0.120 0.000 1.266 42 I HN 0.809 9.019 8.210 0.000 0.000 0.461 43 A N 5.066 127.520 122.820 -0.609 0.000 2.566 43 A HA 0.217 4.539 4.320 0.003 0.000 0.245 43 A C 0.622 178.249 177.584 0.073 0.000 1.056 43 A CA 0.370 52.285 52.037 -0.204 0.000 0.757 43 A CB -0.258 18.735 19.000 -0.012 0.000 0.979 43 A HN 0.676 8.826 8.150 0.000 0.000 0.508 44 T N 2.384 117.024 114.554 0.144 0.000 2.898 44 T HA 0.426 4.778 4.350 0.003 0.000 0.301 44 T C 0.175 174.994 174.700 0.197 0.000 1.049 44 T CA 0.293 62.467 62.100 0.123 0.000 1.095 44 T CB 0.551 69.487 68.868 0.113 0.000 0.976 44 T HN 0.605 8.845 8.240 0.000 0.000 0.539 45 I N 0.851 121.483 120.570 0.103 0.000 2.499 45 I HA 0.535 4.707 4.170 0.003 0.000 0.288 45 I C 0.771 176.939 176.117 0.085 0.000 1.048 45 I CA 0.266 61.638 61.300 0.119 0.000 1.062 45 I CB 0.656 38.594 38.000 -0.103 0.000 1.238 45 I HN 0.836 9.046 8.210 0.000 0.000 0.426 46 G N 5.502 114.399 108.800 0.162 0.000 2.889 46 G HA2 -0.216 3.746 3.960 0.003 0.000 0.308 46 G HA3 -0.216 3.746 3.960 0.003 0.000 0.308 46 G C -0.445 174.443 174.900 -0.021 0.000 1.248 46 G CA 0.224 45.429 45.100 0.174 0.000 0.982 46 G HN 1.016 9.306 8.290 0.000 0.000 0.571 47 V N 1.590 121.409 119.914 -0.159 0.000 2.950 47 V HA 0.552 4.674 4.120 0.003 0.000 0.295 47 V C -0.705 175.222 176.094 -0.277 0.000 1.297 47 V CA 0.040 62.138 62.300 -0.337 0.000 0.962 47 V CB 1.802 33.154 31.823 -0.785 0.000 1.081 47 V HN 1.240 9.430 8.190 0.000 0.000 0.432 48 E N 4.190 124.235 120.200 -0.258 0.000 2.195 48 E HA 0.822 5.174 4.350 0.003 0.000 0.271 48 E C -1.713 174.541 176.600 -0.577 0.000 0.923 48 E CA -0.760 55.437 56.400 -0.339 0.000 0.790 48 E CB 2.433 32.045 29.700 -0.146 0.000 1.155 48 E HN 0.327 8.687 8.360 0.000 0.000 0.402 49 V N 3.433 122.865 119.914 -0.805 0.000 2.525 49 V HA 0.325 4.447 4.120 0.003 0.000 0.299 49 V C -0.820 174.804 176.094 -0.783 0.000 1.034 49 V CA -0.868 60.944 62.300 -0.813 0.000 0.863 49 V CB 1.239 32.473 31.823 -0.982 0.000 0.999 49 V HN 0.704 8.894 8.190 0.000 0.000 0.423 50 H N 5.384 124.389 119.070 -0.109 0.000 2.572 50 H HA 0.438 4.996 4.556 0.003 0.000 0.359 50 H C -2.563 172.764 175.328 -0.001 0.000 1.134 50 H CA -2.300 53.716 56.048 -0.053 0.000 1.187 50 H CB 2.796 32.537 29.762 -0.034 0.000 1.597 50 H HN 0.362 8.642 8.280 0.000 0.000 0.524 51 P HA 0.067 4.487 4.420 0.000 0.000 0.225 51 P C 0.037 177.380 177.300 0.072 0.000 1.830 51 P CA -0.534 62.625 63.100 0.099 0.000 1.051 51 P CB -0.104 31.633 31.700 0.062 0.000 1.929 52 L N 1.361 122.629 121.223 0.076 0.000 2.485 52 L HA 0.266 4.608 4.340 0.003 0.000 0.275 52 L C 0.365 177.191 176.870 -0.074 0.000 1.207 52 L CA 1.045 55.832 54.840 -0.088 0.000 0.855 52 L CB 0.506 42.468 42.059 -0.162 0.000 1.114 52 L HN 0.175 8.405 8.230 0.000 0.000 0.485 53 S N 2.723 118.234 115.700 -0.315 0.000 2.704 53 S HA 0.868 5.340 4.470 0.003 0.000 0.296 53 S C -1.187 173.099 174.600 -0.523 0.000 1.138 53 S CA -0.512 57.603 58.200 -0.141 0.000 0.875 53 S CB 0.711 63.889 63.200 -0.036 0.000 1.151 53 S HN 0.428 8.738 8.310 0.000 0.000 0.500 54 F N 0.534 120.548 119.950 0.106 0.000 2.745 54 F HA 0.505 5.035 4.527 0.004 0.000 0.316 54 F C -0.940 174.947 175.800 0.144 0.000 1.155 54 F CA -0.903 57.158 58.000 0.102 0.000 0.937 54 F CB 1.175 40.214 39.000 0.066 0.000 1.361 54 F HN 0.685 8.985 8.300 0.000 0.000 0.472 55 Y N -0.069 120.393 120.300 0.270 0.000 2.549 55 Y HA 0.959 5.510 4.550 0.003 0.000 0.339 55 Y C -0.651 175.338 175.900 0.148 0.000 1.053 55 Y CA -0.631 57.563 58.100 0.157 0.000 1.105 55 Y CB 1.435 39.954 38.460 0.098 0.000 1.258 55 Y HN 0.949 9.229 8.280 0.000 0.000 0.478 56 T N -0.317 114.189 114.554 -0.081 0.000 2.840 56 T HA 0.426 4.778 4.350 0.003 0.000 0.317 56 T C 0.596 175.323 174.700 0.045 0.000 1.401 56 T CA -0.609 61.376 62.100 -0.192 0.000 1.028 56 T CB 0.014 68.833 68.868 -0.083 0.000 1.317 56 T HN 1.086 9.326 8.240 0.000 0.000 0.495 57 N N -0.518 118.197 118.700 0.025 0.000 2.094 57 N HA 0.085 4.827 4.740 0.003 0.000 0.191 57 N C 2.099 177.650 175.510 0.069 0.000 1.023 57 N CA 3.138 56.236 53.050 0.080 0.000 0.857 57 N CB -1.192 37.323 38.487 0.047 0.000 1.013 57 N HN 1.356 9.736 8.380 0.000 0.000 0.426 58 F N -0.248 119.728 119.950 0.044 0.000 2.664 58 F HA 0.559 5.088 4.527 0.003 0.000 0.296 58 F C 1.583 177.416 175.800 0.055 0.000 1.125 58 F CA 0.910 58.936 58.000 0.043 0.000 1.444 58 F CB -0.408 38.609 39.000 0.027 0.000 1.114 58 F HN 0.815 9.115 8.300 0.000 0.000 0.576 59 G N -1.518 107.325 108.800 0.072 0.000 2.360 59 G HA2 0.552 4.514 3.960 0.003 0.000 0.276 59 G HA3 0.552 4.514 3.960 0.003 0.000 0.276 59 G C -1.166 173.799 174.900 0.109 0.000 1.256 59 G CA 0.398 45.548 45.100 0.083 0.000 0.890 59 G HN 1.055 9.345 8.290 0.000 0.000 0.486 60 E N -0.253 120.009 120.200 0.103 0.000 2.129 60 E HA 0.702 5.054 4.350 0.003 0.000 0.268 60 E C -0.468 176.205 176.600 0.121 0.000 0.900 60 E CA -0.739 55.739 56.400 0.129 0.000 0.755 60 E CB 1.187 30.951 29.700 0.108 0.000 1.117 60 E HN 0.685 9.045 8.360 0.000 0.000 0.410 61 I N 1.782 122.460 120.570 0.180 0.000 2.354 61 I HA 0.623 4.795 4.170 0.003 0.000 0.292 61 I C 0.638 176.901 176.117 0.243 0.000 0.989 61 I CA -0.977 60.429 61.300 0.176 0.000 1.188 61 I CB 1.552 39.677 38.000 0.208 0.000 1.342 61 I HN 0.640 8.850 8.210 0.000 0.000 0.457 62 K N 5.975 126.441 120.400 0.110 0.000 2.138 62 K HA 0.706 5.028 4.320 0.003 0.000 0.263 62 K C -1.319 175.346 176.600 0.109 0.000 0.965 62 K CA -0.314 56.071 56.287 0.163 0.000 0.868 62 K CB 1.174 33.717 32.500 0.072 0.000 1.083 62 K HN 0.440 8.690 8.250 0.000 0.000 0.443 63 F N 2.041 122.156 119.950 0.275 0.000 2.496 63 F HA 0.244 4.772 4.527 0.002 0.000 0.341 63 F C -0.196 175.767 175.800 0.272 0.000 1.134 63 F CA -0.892 57.305 58.000 0.329 0.000 0.968 63 F CB 2.129 41.374 39.000 0.408 0.000 1.205 63 F HN 0.570 8.870 8.300 0.000 0.000 0.436 64 D N 4.025 124.670 120.400 0.409 0.000 2.402 64 D HA 0.155 4.797 4.640 0.003 0.000 0.235 64 D C -0.214 176.375 176.300 0.481 0.000 1.226 64 D CA 0.226 54.443 54.000 0.362 0.000 0.918 64 D CB 1.353 42.356 40.800 0.338 0.000 1.043 64 D HN 0.083 8.453 8.370 0.000 0.000 0.506 65 V N 3.065 123.212 119.914 0.388 0.000 2.455 65 V HA 0.018 4.140 4.120 0.003 0.000 0.273 65 V C 0.034 176.295 176.094 0.278 0.000 1.045 65 V CA -0.537 62.004 62.300 0.401 0.000 0.976 65 V CB 0.566 32.606 31.823 0.362 0.000 0.993 65 V HN 0.434 8.624 8.190 0.000 0.000 0.475 66 W N 3.376 124.759 121.300 0.138 0.000 2.175 66 W HA 0.312 4.974 4.660 0.003 0.000 0.350 66 W C 0.534 177.074 176.519 0.036 0.000 0.877 66 W CA -1.033 56.345 57.345 0.054 0.000 1.544 66 W CB 0.227 29.741 29.460 0.090 0.000 1.585 66 W HN 0.528 8.708 8.180 0.000 0.000 0.347 67 D N 2.597 123.066 120.400 0.114 0.000 2.368 67 D HA -0.023 4.619 4.640 0.003 0.000 0.268 67 D C 0.543 176.869 176.300 0.044 0.000 1.298 67 D CA 0.529 54.593 54.000 0.106 0.000 0.938 67 D CB 0.661 41.521 40.800 0.100 0.000 1.101 67 D HN 0.251 8.621 8.370 0.000 0.000 0.509 68 T N 0.549 115.158 114.554 0.091 0.000 2.918 68 T HA 0.660 5.012 4.350 0.003 0.000 0.283 68 T C 0.152 174.900 174.700 0.080 0.000 1.001 68 T CA -1.054 61.087 62.100 0.068 0.000 1.041 68 T CB 1.679 70.682 68.868 0.225 0.000 1.028 68 T HN 0.332 8.572 8.240 0.000 0.000 0.511 69 A N 0.597 123.490 122.820 0.123 0.000 2.309 69 A HA 0.659 4.981 4.320 0.003 0.000 0.298 69 A C 1.180 178.869 177.584 0.175 0.000 1.165 69 A CA -0.466 51.664 52.037 0.155 0.000 0.821 69 A CB 0.280 19.409 19.000 0.214 0.000 1.102 69 A HN 1.197 9.347 8.150 0.000 0.000 0.500 70 G N 1.256 110.125 108.800 0.116 0.000 3.233 70 G HA2 0.390 4.352 3.960 0.003 0.000 0.234 70 G HA3 0.390 4.352 3.960 0.003 0.000 0.234 70 G C -0.000 175.032 174.900 0.221 0.000 1.137 70 G CA -0.001 45.189 45.100 0.151 0.000 0.763 70 G HN 0.467 8.757 8.290 0.000 0.000 0.549 71 L N 1.146 122.449 121.223 0.133 0.000 2.305 71 L HA 0.516 4.858 4.340 0.003 0.000 0.281 71 L C 1.581 178.457 176.870 0.011 0.000 1.085 71 L CA 0.163 55.007 54.840 0.005 0.000 0.813 71 L CB 1.102 43.035 42.059 -0.210 0.000 1.157 71 L HN 0.341 8.571 8.230 0.000 0.000 0.436 72 E N 3.978 124.179 120.200 0.001 0.000 2.085 72 E HA -0.229 4.123 4.350 0.003 0.000 0.194 72 E C 2.030 178.621 176.600 -0.015 0.000 0.994 72 E CA 2.082 58.493 56.400 0.018 0.000 0.801 72 E CB -0.848 28.854 29.700 0.005 0.000 0.743 72 E HN 0.781 9.141 8.360 0.000 0.000 0.453 73 K N -0.001 120.307 120.400 -0.154 0.000 2.002 73 K HA 0.050 4.372 4.320 0.003 0.000 0.209 73 K C 1.577 178.269 176.600 0.153 0.000 1.048 73 K CA 1.576 57.782 56.287 -0.134 0.000 0.930 73 K CB -0.688 31.531 32.500 -0.469 0.000 0.714 73 K HN 0.567 8.817 8.250 0.000 0.000 0.438 74 F N 0.383 120.386 119.950 0.089 0.000 2.730 74 F HA 0.427 4.956 4.527 0.003 0.000 0.295 74 F C 1.425 177.300 175.800 0.126 0.000 1.143 74 F CA -1.261 56.793 58.000 0.089 0.000 1.367 74 F CB -0.072 38.968 39.000 0.066 0.000 0.970 74 F HN 0.128 8.428 8.300 0.000 0.000 0.514 75 G N 0.161 109.125 108.800 0.274 0.000 4.294 75 G HA2 0.397 4.359 3.960 0.003 0.000 0.301 75 G HA3 0.397 4.359 3.960 0.003 0.000 0.301 75 G C 0.753 175.810 174.900 0.261 0.000 1.321 75 G CA -0.360 44.911 45.100 0.285 0.000 1.190 75 G HN 0.458 8.748 8.290 0.000 0.000 0.600 76 G N -0.205 108.737 108.800 0.236 0.000 2.562 76 G HA2 0.330 4.292 3.960 0.003 0.000 0.233 76 G HA3 0.330 4.292 3.960 0.003 0.000 0.233 76 G C 0.716 175.682 174.900 0.111 0.000 1.266 76 G CA -0.031 45.158 45.100 0.150 0.000 0.852 76 G HN 1.201 9.491 8.290 0.000 0.000 0.581 77 L N -0.205 120.973 121.223 -0.075 0.000 3.634 77 L HA -0.238 4.104 4.340 0.003 0.000 0.423 77 L C 2.232 178.853 176.870 -0.414 0.000 1.253 77 L CA 1.400 56.020 54.840 -0.368 0.000 0.885 77 L CB -1.103 40.538 42.059 -0.698 0.000 1.789 77 L HN 0.915 9.145 8.230 0.000 0.000 0.904 78 R N -0.877 119.561 120.500 -0.104 0.000 2.094 78 R HA -0.154 4.188 4.340 0.003 0.000 0.239 78 R C 0.941 177.092 176.300 -0.247 0.000 1.137 78 R CA 2.031 58.135 56.100 0.006 0.000 0.943 78 R CB -0.392 29.948 30.300 0.067 0.000 0.850 78 R HN 0.580 8.850 8.270 0.000 0.000 0.433 79 D N -0.436 119.751 120.400 -0.355 0.000 2.367 79 D HA 0.050 4.692 4.640 0.003 0.000 0.207 79 D C 1.876 177.847 176.300 -0.548 0.000 1.034 79 D CA 0.791 54.430 54.000 -0.601 0.000 0.861 79 D CB 0.052 40.745 40.800 -0.179 0.000 0.943 79 D HN 0.415 8.785 8.370 0.000 0.000 0.515 80 G N 0.870 109.399 108.800 -0.452 0.000 2.440 80 G HA2 -0.292 3.670 3.960 0.003 0.000 0.218 80 G HA3 -0.292 3.670 3.960 0.003 0.000 0.218 80 G C 1.174 175.856 174.900 -0.363 0.000 1.154 80 G CA 0.503 45.372 45.100 -0.385 0.000 0.767 80 G HN 0.235 8.525 8.290 0.000 0.000 0.552 81 Y N -0.007 120.142 120.300 -0.252 0.000 2.465 81 Y HA -0.072 4.480 4.550 0.003 0.000 0.289 81 Y C 2.140 177.902 175.900 -0.230 0.000 1.150 81 Y CA 0.317 58.283 58.100 -0.222 0.000 1.293 81 Y CB -0.517 37.964 38.460 0.035 0.000 0.977 81 Y HN 0.273 8.553 8.280 0.000 0.000 0.556 82 Y N -0.475 119.836 120.300 0.019 0.000 2.578 82 Y HA 0.093 4.645 4.550 0.004 0.000 0.297 82 Y C 1.038 176.886 175.900 -0.088 0.000 1.176 82 Y CA -1.107 56.978 58.100 -0.024 0.000 1.315 82 Y CB -1.116 37.367 38.460 0.037 0.000 1.031 82 Y HN 0.001 8.281 8.280 0.000 0.000 0.524 83 I N 1.511 122.070 120.570 -0.018 0.000 2.683 83 I HA -0.161 4.011 4.170 0.003 0.000 0.286 83 I C 0.432 176.505 176.117 -0.073 0.000 1.175 83 I CA 0.558 61.831 61.300 -0.044 0.000 1.429 83 I CB 0.079 38.035 38.000 -0.073 0.000 1.371 83 I HN 0.282 8.492 8.210 0.000 0.000 0.569 84 N N 2.907 121.593 118.700 -0.023 0.000 2.741 84 N HA -0.184 4.558 4.740 0.003 0.000 0.251 84 N C -0.217 175.287 175.510 -0.011 0.000 1.112 84 N CA 0.973 54.015 53.050 -0.013 0.000 0.750 84 N CB -0.869 37.605 38.487 -0.022 0.000 1.119 84 N HN 0.759 9.139 8.380 0.000 0.000 0.561 85 A N -0.126 122.691 122.820 -0.004 0.000 2.407 85 A HA 0.289 4.611 4.320 0.003 0.000 0.248 85 A C 1.070 178.700 177.584 0.075 0.000 1.082 85 A CA 0.116 52.166 52.037 0.022 0.000 0.785 85 A CB 0.462 19.488 19.000 0.044 0.000 1.020 85 A HN 0.398 8.548 8.150 0.000 0.000 0.489 86 Q N -0.407 119.469 119.800 0.127 0.000 2.317 86 Q HA 0.210 4.552 4.340 0.003 0.000 0.220 86 Q C 0.026 176.098 176.000 0.120 0.000 0.873 86 Q CA 0.630 56.521 55.803 0.146 0.000 0.936 86 Q CB 0.350 29.240 28.738 0.255 0.000 1.105 86 Q HN 0.968 9.238 8.270 0.000 0.000 0.520 87 C N -3.411 115.979 119.300 0.150 0.000 3.249 87 C HA 0.952 5.414 4.460 0.003 0.000 0.350 87 C C -1.368 173.715 174.990 0.155 0.000 1.431 87 C CA -0.855 58.256 59.018 0.155 0.000 1.209 87 C CB 1.093 28.952 27.740 0.199 0.000 1.546 87 C HN 0.168 8.398 8.230 0.000 0.000 0.450 88 A N -0.005 122.896 122.820 0.135 0.000 2.586 88 A HA 0.852 5.174 4.320 0.003 0.000 0.291 88 A C -1.854 175.754 177.584 0.041 0.000 1.062 88 A CA -0.471 51.620 52.037 0.090 0.000 0.666 88 A CB 0.712 19.734 19.000 0.036 0.000 1.281 88 A HN 1.209 9.359 8.150 0.000 0.000 0.421 89 I N 0.972 121.540 120.570 -0.004 0.000 2.498 89 I HA 0.455 4.627 4.170 0.003 0.000 0.290 89 I C -1.000 175.072 176.117 -0.074 0.000 1.032 89 I CA -0.417 60.833 61.300 -0.083 0.000 1.073 89 I CB 1.952 39.842 38.000 -0.183 0.000 1.251 89 I HN 0.500 8.710 8.210 0.000 0.000 0.426 90 I N 6.293 126.827 120.570 -0.060 0.000 2.355 90 I HA 0.386 4.558 4.170 0.003 0.000 0.288 90 I C -0.388 175.679 176.117 -0.082 0.000 0.999 90 I CA -0.426 60.851 61.300 -0.038 0.000 1.163 90 I CB 1.725 39.774 38.000 0.082 0.000 1.316 90 I HN 0.519 8.729 8.210 0.000 0.000 0.454 91 M N 8.687 128.187 119.600 -0.166 0.000 2.336 91 M HA 0.591 5.073 4.480 0.003 0.000 0.342 91 M C -1.257 175.004 176.300 -0.065 0.000 1.128 91 M CA -0.273 54.904 55.300 -0.204 0.000 1.016 91 M CB 1.137 33.576 32.600 -0.269 0.000 1.665 91 M HN 0.432 8.722 8.290 0.000 0.000 0.445 92 F N 0.941 120.846 119.950 -0.076 0.000 2.603 92 F HA 0.687 5.216 4.527 0.003 0.000 0.317 92 F C -1.145 174.651 175.800 -0.006 0.000 1.066 92 F CA -1.258 56.731 58.000 -0.018 0.000 0.941 92 F CB 0.910 39.959 39.000 0.083 0.000 1.291 92 F HN 0.454 8.754 8.300 0.000 0.000 0.472 93 D N 1.439 122.010 120.400 0.286 0.000 2.274 93 D HA 0.262 4.904 4.640 0.003 0.000 0.239 93 D C 0.778 177.235 176.300 0.261 0.000 1.104 93 D CA -0.241 53.853 54.000 0.157 0.000 0.840 93 D CB 2.138 42.986 40.800 0.080 0.000 1.100 93 D HN 0.463 8.833 8.370 0.000 0.000 0.477 94 V N 3.374 123.394 119.914 0.175 0.000 2.970 94 V HA -0.126 3.996 4.120 0.003 0.000 0.260 94 V C 2.118 178.279 176.094 0.111 0.000 1.100 94 V CA 1.459 63.872 62.300 0.188 0.000 1.122 94 V CB -0.361 31.534 31.823 0.120 0.000 0.721 94 V HN 0.603 8.793 8.190 0.000 0.000 0.483 95 T N -1.428 113.175 114.554 0.081 0.000 2.978 95 T HA -0.022 4.330 4.350 0.003 0.000 0.262 95 T C 1.128 175.860 174.700 0.053 0.000 1.063 95 T CA 0.972 63.103 62.100 0.052 0.000 1.140 95 T CB 0.048 68.936 68.868 0.034 0.000 0.886 95 T HN 0.376 8.616 8.240 0.000 0.000 0.470 96 S N 1.204 116.947 115.700 0.071 0.000 2.461 96 S HA 0.356 4.828 4.470 0.003 0.000 0.322 96 S C 1.114 175.766 174.600 0.086 0.000 1.063 96 S CA -0.851 57.387 58.200 0.064 0.000 1.120 96 S CB 0.824 64.054 63.200 0.049 0.000 0.968 96 S HN 0.325 8.635 8.310 0.000 0.000 0.467 97 R N 4.284 124.822 120.500 0.062 0.000 2.097 97 R HA -0.103 4.239 4.340 0.003 0.000 0.236 97 R C 2.017 178.358 176.300 0.068 0.000 1.135 97 R CA 2.229 58.365 56.100 0.059 0.000 0.934 97 R CB -0.471 29.852 30.300 0.038 0.000 0.846 97 R HN 0.822 9.092 8.270 0.000 0.000 0.431 98 I N 1.491 122.091 120.570 0.050 0.000 2.530 98 I HA -0.242 3.930 4.170 0.003 0.000 0.257 98 I C 1.881 178.024 176.117 0.044 0.000 1.179 98 I CA 1.983 63.305 61.300 0.037 0.000 1.440 98 I CB -0.174 37.845 38.000 0.031 0.000 1.087 98 I HN 0.494 8.704 8.210 0.000 0.000 0.440 99 T N -2.358 112.244 114.554 0.081 0.000 3.155 99 T HA -0.225 4.127 4.350 0.003 0.000 0.264 99 T C 1.418 176.165 174.700 0.077 0.000 1.160 99 T CA 1.022 63.193 62.100 0.118 0.000 1.075 99 T CB -0.361 68.599 68.868 0.154 0.000 0.921 99 T HN 0.615 8.855 8.240 0.000 0.000 0.533 100 Y N 1.218 121.414 120.300 -0.173 0.000 2.422 100 Y HA 0.370 4.922 4.550 0.003 0.000 0.291 100 Y C 1.982 177.700 175.900 -0.303 0.000 1.144 100 Y CA 0.244 58.047 58.100 -0.495 0.000 1.208 100 Y CB 0.155 38.186 38.460 -0.715 0.000 1.195 100 Y HN -0.103 8.177 8.280 0.000 0.000 0.535 101 K N 1.110 121.350 120.400 -0.267 0.000 2.286 101 K HA -0.190 4.132 4.320 0.003 0.000 0.203 101 K C 0.800 177.235 176.600 -0.274 0.000 1.045 101 K CA 1.695 57.834 56.287 -0.247 0.000 0.935 101 K CB -0.659 31.796 32.500 -0.074 0.000 0.737 101 K HN 0.638 8.888 8.250 0.000 0.000 0.460 102 N N -0.190 118.379 118.700 -0.218 0.000 2.254 102 N HA -0.012 4.730 4.740 0.003 0.000 0.190 102 N C 1.357 176.770 175.510 -0.161 0.000 1.107 102 N CA -0.168 52.795 53.050 -0.146 0.000 0.869 102 N CB 0.459 38.966 38.487 0.033 0.000 0.983 102 N HN -0.174 8.206 8.380 0.000 0.000 0.487 103 V N 2.121 121.843 119.914 -0.320 0.000 2.453 103 V HA -0.170 3.952 4.120 0.003 0.000 0.252 103 V C -0.801 174.942 176.094 -0.585 0.000 1.068 103 V CA 1.856 63.958 62.300 -0.329 0.000 1.070 103 V CB -1.195 30.282 31.823 -0.578 0.000 0.664 103 V HN 0.210 8.400 8.190 0.000 0.000 0.461 104 P HA -0.103 4.317 4.420 0.000 0.000 0.213 104 P C 1.462 178.643 177.300 -0.198 0.000 1.170 104 P CA 1.413 64.096 63.100 -0.694 0.000 0.898 104 P CB -0.150 31.387 31.700 -0.272 0.000 0.787 105 N N -0.884 117.677 118.700 -0.232 0.000 2.023 105 N HA -0.225 4.517 4.740 0.003 0.000 0.200 105 N C 1.700 177.065 175.510 -0.242 0.000 1.048 105 N CA 1.643 54.532 53.050 -0.270 0.000 0.872 105 N CB -1.361 36.856 38.487 -0.451 0.000 1.070 105 N HN 0.268 8.648 8.380 0.000 0.000 0.441 106 W N 0.768 122.041 121.300 -0.045 0.000 2.274 106 W HA -0.248 4.414 4.660 0.003 0.000 0.314 106 W C 2.643 179.149 176.519 -0.022 0.000 1.254 106 W CA 1.773 59.110 57.345 -0.015 0.000 1.265 106 W CB -0.927 28.520 29.460 -0.021 0.000 1.141 106 W HN 0.449 8.629 8.180 0.000 0.000 0.505 107 H N 0.070 119.190 119.070 0.084 0.000 2.276 107 H HA -0.113 4.445 4.556 0.003 0.000 0.301 107 H C 2.407 177.780 175.328 0.075 0.000 1.073 107 H CA 2.459 58.568 56.048 0.102 0.000 1.311 107 H CB -0.515 29.381 29.762 0.225 0.000 1.379 107 H HN -0.046 8.234 8.280 0.000 0.000 0.494 108 R N 0.253 120.762 120.500 0.015 0.000 2.133 108 R HA -0.203 4.139 4.340 0.003 0.000 0.245 108 R C 1.632 177.882 176.300 -0.082 0.000 1.137 108 R CA 2.366 58.438 56.100 -0.046 0.000 0.947 108 R CB -0.369 29.935 30.300 0.006 0.000 0.865 108 R HN 0.471 8.741 8.270 0.000 0.000 0.437 109 D N 0.544 120.916 120.400 -0.047 0.000 2.087 109 D HA -0.196 4.446 4.640 0.003 0.000 0.192 109 D C 2.077 178.395 176.300 0.030 0.000 0.993 109 D CA 1.259 55.279 54.000 0.034 0.000 0.828 109 D CB -0.468 40.407 40.800 0.125 0.000 0.968 109 D HN 0.257 8.627 8.370 0.000 0.000 0.448 110 L N 0.903 122.053 121.223 -0.122 0.000 2.021 110 L HA -0.221 4.121 4.340 0.003 0.000 0.215 110 L C 2.612 179.396 176.870 -0.143 0.000 1.074 110 L CA 1.465 56.134 54.840 -0.285 0.000 0.760 110 L CB -0.385 41.484 42.059 -0.316 0.000 0.889 110 L HN 0.058 8.288 8.230 0.000 0.000 0.433 111 V N -2.789 117.008 119.914 -0.194 0.000 2.809 111 V HA -0.207 3.915 4.120 0.003 0.000 0.256 111 V C 2.468 178.526 176.094 -0.060 0.000 1.080 111 V CA 1.619 63.832 62.300 -0.146 0.000 1.102 111 V CB -0.849 30.829 31.823 -0.241 0.000 0.705 111 V HN 0.461 8.651 8.190 0.000 0.000 0.475 112 R N 0.068 120.546 120.500 -0.036 0.000 2.120 112 R HA -0.064 4.278 4.340 0.003 0.000 0.234 112 R C 1.905 178.220 176.300 0.026 0.000 1.123 112 R CA 1.962 58.062 56.100 0.000 0.000 0.975 112 R CB -0.143 30.165 30.300 0.013 0.000 0.866 112 R HN 0.532 8.802 8.270 0.000 0.000 0.446 113 V N -0.384 119.564 119.914 0.058 0.000 2.521 113 V HA -0.018 4.104 4.120 0.003 0.000 0.239 113 V C 0.755 176.878 176.094 0.048 0.000 1.053 113 V CA 0.634 62.979 62.300 0.075 0.000 1.073 113 V CB 0.345 32.269 31.823 0.167 0.000 0.746 113 V HN 0.317 8.507 8.190 0.000 0.000 0.476 114 C N 2.023 121.346 119.300 0.038 0.000 2.200 114 C HA 0.346 4.808 4.460 0.003 0.000 0.328 114 C C 1.801 176.796 174.990 0.009 0.000 1.148 114 C CA -1.039 57.993 59.018 0.024 0.000 1.624 114 C CB -0.441 27.313 27.740 0.023 0.000 2.167 114 C HN 0.470 8.700 8.230 0.000 0.000 0.484 115 E N 3.019 123.227 120.200 0.013 0.000 2.045 115 E HA -0.218 4.134 4.350 0.003 0.000 0.212 115 E C 0.489 177.098 176.600 0.015 0.000 1.039 115 E CA 1.845 58.251 56.400 0.011 0.000 0.860 115 E CB -0.082 29.627 29.700 0.014 0.000 0.776 115 E HN 0.929 9.289 8.360 0.000 0.000 0.467 116 N N -0.174 118.541 118.700 0.026 0.000 2.577 116 N HA 0.364 5.106 4.740 0.003 0.000 0.275 116 N C -0.617 174.923 175.510 0.049 0.000 1.091 116 N CA -0.381 52.693 53.050 0.040 0.000 0.843 116 N CB 0.473 38.983 38.487 0.038 0.000 1.295 116 N HN 0.068 8.448 8.380 0.000 0.000 0.530 117 I N -2.214 118.395 120.570 0.065 0.000 2.892 117 I HA 0.730 4.902 4.170 0.003 0.000 0.306 117 I C -2.404 173.787 176.117 0.122 0.000 1.078 117 I CA -2.577 58.769 61.300 0.076 0.000 1.032 117 I CB 2.504 40.546 38.000 0.070 0.000 1.229 117 I HN 0.141 8.351 8.210 0.000 0.000 0.435 118 P HA 0.332 4.752 4.420 0.000 0.000 0.274 118 P C -0.752 176.728 177.300 0.299 0.000 1.291 118 P CA 0.336 63.599 63.100 0.271 0.000 0.815 118 P CB 0.543 32.363 31.700 0.201 0.000 0.897 119 I N 3.839 124.567 120.570 0.264 0.000 2.359 119 I HA 0.246 4.418 4.170 0.003 0.000 0.294 119 I C 0.190 176.334 176.117 0.045 0.000 0.987 119 I CA -1.074 60.328 61.300 0.169 0.000 1.225 119 I CB 1.973 40.101 38.000 0.213 0.000 1.366 119 I HN 0.051 8.261 8.210 0.000 0.000 0.466 120 V N 7.100 127.002 119.914 -0.021 0.000 2.357 120 V HA 0.284 4.406 4.120 0.003 0.000 0.284 120 V C -0.217 175.815 176.094 -0.104 0.000 1.018 120 V CA -0.687 61.509 62.300 -0.173 0.000 0.841 120 V CB 1.625 33.346 31.823 -0.169 0.000 0.991 120 V HN 0.412 8.602 8.190 0.000 0.000 0.437 121 L N 6.224 127.409 121.223 -0.063 0.000 2.265 121 L HA 0.580 4.922 4.340 0.003 0.000 0.288 121 L C -0.382 176.474 176.870 -0.022 0.000 1.058 121 L CA 0.438 55.329 54.840 0.085 0.000 0.809 121 L CB 0.600 42.829 42.059 0.282 0.000 1.179 121 L HN 0.793 9.023 8.230 0.000 0.000 0.429 122 C N 4.187 123.371 119.300 -0.192 0.000 2.346 122 C HA 0.663 5.125 4.460 0.003 0.000 0.326 122 C C 0.724 175.231 174.990 -0.806 0.000 1.224 122 C CA -1.053 57.661 59.018 -0.507 0.000 1.408 122 C CB 0.673 28.101 27.740 -0.520 0.000 2.089 122 C HN 0.995 9.225 8.230 0.000 0.000 0.456 123 G N 2.899 111.132 108.800 -0.945 0.000 2.448 123 G HA2 0.348 4.310 3.960 0.003 0.000 0.309 123 G HA3 0.348 4.310 3.960 0.003 0.000 0.309 123 G C -0.330 174.236 174.900 -0.557 0.000 1.027 123 G CA 0.072 44.461 45.100 -1.186 0.000 1.104 123 G HN 0.754 9.044 8.290 0.000 0.000 0.428 124 N N 1.323 119.748 118.700 -0.459 0.000 2.463 124 N HA 0.301 5.043 4.740 0.003 0.000 0.270 124 N C 0.749 176.210 175.510 -0.082 0.000 1.205 124 N CA -0.449 52.468 53.050 -0.221 0.000 0.974 124 N CB 0.486 38.853 38.487 -0.200 0.000 1.197 124 N HN 0.510 8.890 8.380 0.000 0.000 0.504 125 K N -0.727 119.664 120.400 -0.015 0.000 3.379 125 K HA -0.128 4.194 4.320 0.003 0.000 0.300 125 K C 0.652 177.265 176.600 0.023 0.000 1.302 125 K CA 0.732 57.032 56.287 0.021 0.000 0.877 125 K CB -2.398 30.117 32.500 0.026 0.000 1.343 125 K HN 0.430 8.680 8.250 0.000 0.000 0.488 126 V N -1.653 118.284 119.914 0.037 0.000 3.330 126 V HA -0.196 3.926 4.120 0.003 0.000 0.273 126 V C 1.614 177.710 176.094 0.003 0.000 1.179 126 V CA 2.038 64.365 62.300 0.045 0.000 1.174 126 V CB -0.627 31.266 31.823 0.117 0.000 0.794 126 V HN 0.403 8.593 8.190 0.000 0.000 0.527 127 D N 1.399 121.794 120.400 -0.008 0.000 2.194 127 D HA -0.045 4.597 4.640 0.003 0.000 0.204 127 D C 1.194 177.468 176.300 -0.045 0.000 0.964 127 D CA 0.765 54.735 54.000 -0.051 0.000 0.846 127 D CB -0.291 40.466 40.800 -0.072 0.000 0.962 127 D HN 0.541 8.911 8.370 0.000 0.000 0.490 128 V N 0.605 120.506 119.914 -0.021 0.000 2.479 128 V HA 0.070 4.192 4.120 0.003 0.000 0.281 128 V C 1.073 177.160 176.094 -0.012 0.000 1.031 128 V CA -0.673 61.619 62.300 -0.014 0.000 1.038 128 V CB 1.063 32.888 31.823 0.003 0.000 0.981 128 V HN 0.002 8.192 8.190 0.000 0.000 0.478 129 K N 4.165 124.554 120.400 -0.019 0.000 1.980 129 K HA -0.166 4.156 4.320 0.003 0.000 0.223 129 K C 0.762 177.358 176.600 -0.007 0.000 1.052 129 K CA 1.763 58.039 56.287 -0.018 0.000 0.974 129 K CB -0.483 32.005 32.500 -0.019 0.000 0.734 129 K HN 0.984 9.234 8.250 0.000 0.000 0.447 130 E N 0.957 121.155 120.200 -0.002 0.000 2.459 130 E HA -0.018 4.334 4.350 0.003 0.000 0.264 130 E C -0.096 176.510 176.600 0.009 0.000 1.055 130 E CA 0.697 57.099 56.400 0.003 0.000 0.957 130 E CB 0.228 29.931 29.700 0.005 0.000 0.952 130 E HN 0.084 8.444 8.360 0.000 0.000 0.448 131 R N 0.773 121.280 120.500 0.011 0.000 2.510 131 R HA 0.346 4.688 4.340 0.003 0.000 0.287 131 R C 0.421 176.731 176.300 0.016 0.000 1.084 131 R CA -0.337 55.775 56.100 0.020 0.000 0.934 131 R CB 1.361 31.674 30.300 0.023 0.000 1.201 131 R HN 0.539 8.809 8.270 0.000 0.000 0.431 132 K N 1.479 121.893 120.400 0.024 0.000 2.167 132 K HA 0.077 4.399 4.320 0.003 0.000 0.203 132 K C 0.872 177.476 176.600 0.008 0.000 1.052 132 K CA 1.153 57.452 56.287 0.019 0.000 0.956 132 K CB 0.384 32.902 32.500 0.029 0.000 0.735 132 K HN 0.259 8.509 8.250 0.000 0.000 0.451 133 V N 3.820 123.743 119.914 0.015 0.000 2.284 133 V HA 0.152 4.274 4.120 0.003 0.000 0.260 133 V C -0.488 175.574 176.094 -0.054 0.000 1.084 133 V CA -1.077 61.197 62.300 -0.043 0.000 0.894 133 V CB 0.646 32.458 31.823 -0.020 0.000 1.119 133 V HN 0.384 8.574 8.190 0.000 0.000 0.484 134 K N 2.917 123.276 120.400 -0.068 0.000 2.336 134 K HA 0.260 4.582 4.320 0.003 0.000 0.262 134 K C 1.419 177.970 176.600 -0.083 0.000 0.992 134 K CA 0.322 56.577 56.287 -0.052 0.000 0.927 134 K CB 0.714 33.188 32.500 -0.043 0.000 0.956 134 K HN 0.533 8.783 8.250 0.000 0.000 0.495 135 A N 1.927 124.721 122.820 -0.043 0.000 2.121 135 A HA -0.128 4.194 4.320 0.003 0.000 0.218 135 A C 2.061 179.607 177.584 -0.062 0.000 1.154 135 A CA 1.999 54.012 52.037 -0.040 0.000 0.679 135 A CB -0.560 18.441 19.000 0.002 0.000 0.795 135 A HN 0.730 8.880 8.150 0.000 0.000 0.458 136 K N -0.327 120.036 120.400 -0.061 0.000 2.459 136 K HA 0.064 4.386 4.320 0.003 0.000 0.193 136 K C 1.721 178.277 176.600 -0.073 0.000 1.030 136 K CA 1.533 57.789 56.287 -0.051 0.000 1.026 136 K CB -1.135 31.345 32.500 -0.033 0.000 0.809 136 K HN 0.772 9.022 8.250 0.000 0.000 0.504 137 T N -2.306 112.164 114.554 -0.140 0.000 3.037 137 T HA 0.252 4.604 4.350 0.003 0.000 0.251 137 T C 0.879 175.406 174.700 -0.288 0.000 1.079 137 T CA -0.175 61.824 62.100 -0.169 0.000 1.067 137 T CB -0.424 68.319 68.868 -0.208 0.000 0.948 137 T HN 0.324 8.564 8.240 0.000 0.000 0.496 138 I N 4.166 124.515 120.570 -0.368 0.000 2.352 138 I HA 0.150 4.322 4.170 0.003 0.000 0.303 138 I C 1.366 177.501 176.117 0.031 0.000 1.194 138 I CA 0.074 61.142 61.300 -0.386 0.000 1.518 138 I CB -0.242 37.493 38.000 -0.441 0.000 1.489 138 I HN 0.414 8.624 8.210 0.000 0.000 0.702 139 T N -0.358 114.309 114.554 0.188 0.000 3.003 139 T HA 0.058 4.410 4.350 0.003 0.000 0.261 139 T C 1.387 176.164 174.700 0.129 0.000 1.003 139 T CA -0.176 62.002 62.100 0.131 0.000 0.917 139 T CB -0.130 68.761 68.868 0.039 0.000 1.084 139 T HN 0.331 8.571 8.240 0.000 0.000 0.522 140 F N 4.081 124.138 119.950 0.178 0.000 2.120 140 F HA -0.214 4.315 4.527 0.003 0.000 0.300 140 F C 2.649 178.444 175.800 -0.009 0.000 1.095 140 F CA 2.224 60.252 58.000 0.046 0.000 1.249 140 F CB -0.217 38.781 39.000 -0.002 0.000 0.995 140 F HN 0.431 8.731 8.300 0.000 0.000 0.480 141 H N -0.375 118.700 119.070 0.009 0.000 2.421 141 H HA -0.043 4.515 4.556 0.003 0.000 0.298 141 H C 2.190 177.424 175.328 -0.156 0.000 1.087 141 H CA 1.669 57.667 56.048 -0.083 0.000 1.330 141 H CB -1.500 28.220 29.762 -0.071 0.000 1.388 141 H HN 0.297 8.577 8.280 0.000 0.000 0.526 142 R N 1.771 121.798 120.500 -0.788 0.000 2.297 142 R HA 0.157 4.499 4.340 0.003 0.000 0.197 142 R C 1.926 178.017 176.300 -0.348 0.000 0.943 142 R CA 0.802 56.569 56.100 -0.556 0.000 1.038 142 R CB -0.481 29.456 30.300 -0.604 0.000 0.957 142 R HN 0.526 8.796 8.270 0.000 0.000 0.484 143 K N -0.629 119.546 120.400 -0.374 0.000 2.380 143 K HA 0.174 4.496 4.320 0.003 0.000 0.198 143 K C 0.322 176.683 176.600 -0.398 0.000 1.070 143 K CA 0.057 56.136 56.287 -0.347 0.000 1.040 143 K CB 0.872 33.150 32.500 -0.369 0.000 0.903 143 K HN 0.021 8.271 8.250 0.000 0.000 0.549 144 K N 0.893 121.017 120.400 -0.460 0.000 2.592 144 K HA 0.157 4.479 4.320 0.003 0.000 0.203 144 K C -0.518 175.954 176.600 -0.214 0.000 1.070 144 K CA -0.168 55.874 56.287 -0.409 0.000 1.062 144 K CB 0.586 32.635 32.500 -0.751 0.000 0.814 144 K HN 0.031 8.281 8.250 0.000 0.000 0.502 145 N N 1.667 120.266 118.700 -0.168 0.000 2.686 145 N HA -0.221 4.521 4.740 0.003 0.000 0.261 145 N C -0.886 174.605 175.510 -0.032 0.000 1.001 145 N CA 0.825 53.827 53.050 -0.079 0.000 0.764 145 N CB -0.834 37.635 38.487 -0.029 0.000 0.898 145 N HN 0.324 8.704 8.380 0.000 0.000 0.544 146 L N 0.508 121.697 121.223 -0.057 0.000 2.346 146 L HA 0.312 4.654 4.340 0.003 0.000 0.274 146 L C 0.699 177.506 176.870 -0.105 0.000 1.007 146 L CA -0.891 53.926 54.840 -0.038 0.000 0.818 146 L CB 1.844 43.903 42.059 0.001 0.000 1.284 146 L HN 0.069 8.299 8.230 0.000 0.000 0.424 147 Q N 2.015 121.586 119.800 -0.381 0.000 2.332 147 Q HA 0.166 4.508 4.340 0.003 0.000 0.263 147 Q C -1.569 174.113 176.000 -0.529 0.000 0.979 147 Q CA 0.492 55.864 55.803 -0.718 0.000 0.885 147 Q CB 0.703 28.320 28.738 -1.868 0.000 1.218 147 Q HN 0.360 8.630 8.270 0.000 0.000 0.405 148 Y N 3.600 123.464 120.300 -0.726 0.000 2.562 148 Y HA 0.612 5.164 4.550 0.003 0.000 0.343 148 Y C -1.816 173.506 175.900 -0.963 0.000 1.025 148 Y CA -1.086 56.623 58.100 -0.652 0.000 1.082 148 Y CB 1.415 39.520 38.460 -0.591 0.000 1.264 148 Y HN 0.666 8.946 8.280 0.000 0.000 0.478 149 Y N 2.263 121.824 120.300 -1.232 0.000 2.358 149 Y HA 0.225 4.777 4.550 0.002 0.000 0.324 149 Y C -1.133 174.079 175.900 -1.146 0.000 1.123 149 Y CA -1.567 55.953 58.100 -0.967 0.000 1.067 149 Y CB 1.406 39.502 38.460 -0.608 0.000 1.230 149 Y HN 0.541 8.821 8.280 0.000 0.000 0.429 150 D N 3.954 123.980 120.400 -0.623 0.000 2.343 150 D HA 0.479 5.121 4.640 0.003 0.000 0.255 150 D C -0.409 175.699 176.300 -0.320 0.000 1.187 150 D CA 0.409 54.193 54.000 -0.361 0.000 0.875 150 D CB 0.443 41.235 40.800 -0.014 0.000 1.136 150 D HN 0.461 8.831 8.370 0.000 0.000 0.469 151 I N -0.938 119.479 120.570 -0.255 0.000 3.264 151 I HA 0.733 4.905 4.170 0.003 0.000 0.315 151 I C -0.749 175.381 176.117 0.022 0.000 1.154 151 I CA -0.934 60.264 61.300 -0.170 0.000 0.962 151 I CB 2.313 40.185 38.000 -0.214 0.000 1.265 151 I HN 0.099 8.309 8.210 0.000 0.000 0.463 152 S N 0.799 116.575 115.700 0.127 0.000 2.649 152 S HA 0.737 5.209 4.470 0.003 0.000 0.274 152 S C 0.198 174.909 174.600 0.186 0.000 1.176 152 S CA -0.032 58.255 58.200 0.145 0.000 0.988 152 S CB 1.481 64.775 63.200 0.157 0.000 1.071 152 S HN 1.178 9.488 8.310 0.000 0.000 0.478 153 A N 4.394 127.344 122.820 0.217 0.000 2.167 153 A HA 0.167 4.489 4.320 0.003 0.000 0.214 153 A C 1.831 179.495 177.584 0.135 0.000 1.151 153 A CA 0.905 53.117 52.037 0.292 0.000 0.735 153 A CB -0.201 19.047 19.000 0.414 0.000 0.802 153 A HN 0.775 8.925 8.150 0.000 0.000 0.467 154 K N 0.047 120.397 120.400 -0.084 0.000 2.078 154 K HA -0.045 4.277 4.320 0.003 0.000 0.203 154 K C 1.972 178.371 176.600 -0.336 0.000 1.043 154 K CA 1.302 57.264 56.287 -0.541 0.000 0.960 154 K CB -0.028 32.035 32.500 -0.729 0.000 0.761 154 K HN 0.508 8.758 8.250 0.000 0.000 0.448 155 S N 0.136 115.736 115.700 -0.166 0.000 2.575 155 S HA 0.077 4.549 4.470 0.003 0.000 0.215 155 S C 0.125 174.702 174.600 -0.039 0.000 0.966 155 S CA 0.108 58.247 58.200 -0.102 0.000 0.911 155 S CB -0.037 63.130 63.200 -0.055 0.000 0.780 155 S HN 0.362 8.672 8.310 0.000 0.000 0.514 156 N N -0.154 118.515 118.700 -0.052 0.000 2.800 156 N HA -0.200 4.542 4.740 0.003 0.000 0.250 156 N C -0.625 175.085 175.510 0.333 0.000 1.078 156 N CA 0.975 53.984 53.050 -0.068 0.000 0.804 156 N CB -2.329 35.918 38.487 -0.400 0.000 1.135 156 N HN 0.707 9.087 8.380 0.000 0.000 0.565 157 Y N 2.468 122.838 120.300 0.117 0.000 2.754 157 Y HA 0.137 4.690 4.550 0.004 0.000 0.349 157 Y C 1.005 176.983 175.900 0.131 0.000 1.179 157 Y CA -0.076 58.087 58.100 0.106 0.000 1.538 157 Y CB -0.397 38.083 38.460 0.034 0.000 1.200 157 Y HN 0.178 8.458 8.280 0.000 0.000 0.522 158 N N 3.641 122.228 118.700 -0.188 0.000 2.828 158 N HA -0.335 4.407 4.740 0.003 0.000 0.248 158 N C 0.843 176.286 175.510 -0.112 0.000 1.044 158 N CA 1.444 54.283 53.050 -0.351 0.000 0.851 158 N CB -2.017 36.049 38.487 -0.702 0.000 1.136 158 N HN 0.819 9.199 8.380 0.000 0.000 0.572 159 F N 0.620 120.576 119.950 0.009 0.000 2.287 159 F HA -0.093 4.437 4.527 0.005 0.000 0.301 159 F C 1.524 177.547 175.800 0.372 0.000 1.069 159 F CA 1.375 59.531 58.000 0.261 0.000 1.372 159 F CB -0.189 38.936 39.000 0.208 0.000 1.056 159 F HN 0.110 8.410 8.300 0.000 0.000 0.523 160 E N 0.157 120.102 120.200 -0.425 0.000 2.476 160 E HA -0.014 4.338 4.350 0.003 0.000 0.199 160 E C 1.773 178.210 176.600 -0.271 0.000 1.021 160 E CA -0.214 56.010 56.400 -0.293 0.000 0.907 160 E CB 0.112 29.521 29.700 -0.485 0.000 0.974 160 E HN 0.283 8.643 8.360 0.000 0.000 0.489 161 K N 0.847 120.991 120.400 -0.427 0.000 1.991 161 K HA -0.115 4.207 4.320 0.003 0.000 0.212 161 K C -0.750 175.468 176.600 -0.636 0.000 1.049 161 K CA 1.378 57.228 56.287 -0.729 0.000 0.932 161 K CB -1.649 29.982 32.500 -1.449 0.000 0.717 161 K HN 0.078 8.328 8.250 0.000 0.000 0.441 162 P HA -0.161 4.259 4.420 0.000 0.000 0.216 162 P C 1.466 178.537 177.300 -0.382 0.000 1.157 162 P CA 1.432 64.300 63.100 -0.387 0.000 0.880 162 P CB -0.114 31.306 31.700 -0.466 0.000 0.791 163 F N -1.738 118.009 119.950 -0.339 0.000 2.146 163 F HA -0.084 4.444 4.527 0.002 0.000 0.298 163 F C 2.246 177.765 175.800 -0.468 0.000 1.096 163 F CA 0.842 58.450 58.000 -0.654 0.000 1.275 163 F CB -1.468 36.823 39.000 -1.181 0.000 1.008 163 F HN -0.167 8.133 8.300 0.000 0.000 0.480 164 L N -0.710 120.403 121.223 -0.183 0.000 1.989 164 L HA -0.227 4.115 4.340 0.003 0.000 0.211 164 L C 2.203 179.071 176.870 -0.005 0.000 1.071 164 L CA 1.840 56.606 54.840 -0.124 0.000 0.749 164 L CB -1.177 40.803 42.059 -0.133 0.000 0.890 164 L HN 0.318 8.548 8.230 0.000 0.000 0.431 165 W N 0.050 121.279 121.300 -0.118 0.000 2.315 165 W HA -0.293 4.370 4.660 0.006 0.000 0.323 165 W C 2.418 178.923 176.519 -0.022 0.000 1.233 165 W CA 2.658 59.988 57.345 -0.024 0.000 1.267 165 W CB -0.495 29.013 29.460 0.081 0.000 1.160 165 W HN 0.155 8.335 8.180 0.000 0.000 0.474 166 L N 0.210 121.590 121.223 0.262 0.000 1.990 166 L HA -0.282 4.060 4.340 0.003 0.000 0.213 166 L C 2.719 179.576 176.870 -0.021 0.000 1.072 166 L CA 1.765 56.680 54.840 0.126 0.000 0.755 166 L CB -1.621 40.587 42.059 0.249 0.000 0.889 166 L HN 0.157 8.387 8.230 0.000 0.000 0.432 167 A N -0.016 122.877 122.820 0.121 0.000 1.948 167 A HA -0.234 4.088 4.320 0.003 0.000 0.220 167 A C 2.312 179.833 177.584 -0.103 0.000 1.177 167 A CA 1.695 53.774 52.037 0.070 0.000 0.636 167 A CB -0.568 18.520 19.000 0.147 0.000 0.815 167 A HN 0.384 8.534 8.150 0.000 0.000 0.449 168 R N -1.034 119.375 120.500 -0.153 0.000 2.235 168 R HA -0.005 4.337 4.340 0.003 0.000 0.213 168 R C 1.968 178.095 176.300 -0.289 0.000 1.059 168 R CA 1.189 57.168 56.100 -0.203 0.000 0.997 168 R CB -0.090 30.081 30.300 -0.215 0.000 0.884 168 R HN 0.506 8.776 8.270 0.000 0.000 0.462 169 K N 0.425 120.594 120.400 -0.385 0.000 2.190 169 K HA 0.127 4.449 4.320 0.003 0.000 0.202 169 K C 1.871 178.294 176.600 -0.294 0.000 1.045 169 K CA 0.193 56.237 56.287 -0.406 0.000 0.976 169 K CB 0.214 32.348 32.500 -0.611 0.000 0.849 169 K HN 0.025 8.275 8.250 0.000 0.000 0.468 170 L N 0.676 121.690 121.223 -0.349 0.000 2.349 170 L HA -0.142 4.200 4.340 0.003 0.000 0.220 170 L C 1.875 178.584 176.870 -0.270 0.000 1.130 170 L CA 0.984 55.538 54.840 -0.475 0.000 0.791 170 L CB -0.130 41.262 42.059 -1.112 0.000 0.918 170 L HN 0.197 8.427 8.230 0.000 0.000 0.444 171 A N -1.261 121.455 122.820 -0.174 0.000 2.390 171 A HA 0.387 4.709 4.320 0.003 0.000 0.232 171 A C 1.796 179.343 177.584 -0.062 0.000 1.233 171 A CA 0.505 52.510 52.037 -0.053 0.000 0.907 171 A CB 0.005 18.989 19.000 -0.026 0.000 0.967 171 A HN 0.396 8.546 8.150 0.000 0.000 0.512 172 G N 0.363 109.099 108.800 -0.107 0.000 2.219 172 G HA2 -0.367 3.595 3.960 0.003 0.000 0.271 172 G HA3 -0.367 3.595 3.960 0.003 0.000 0.271 172 G C 0.222 175.074 174.900 -0.080 0.000 0.991 172 G CA 0.693 45.736 45.100 -0.095 0.000 0.685 172 G HN 0.760 9.050 8.290 0.000 0.000 0.531 173 N N 0.550 119.204 118.700 -0.077 0.000 2.678 173 N HA 0.406 5.148 4.740 0.003 0.000 0.231 173 N C -1.181 174.285 175.510 -0.074 0.000 1.038 173 N CA -1.890 51.125 53.050 -0.059 0.000 0.932 173 N CB 1.195 39.660 38.487 -0.037 0.000 1.176 173 N HN -0.028 8.352 8.380 0.000 0.000 0.511 174 P HA -0.172 4.248 4.420 0.000 0.000 0.218 174 P C 1.399 178.670 177.300 -0.049 0.000 1.148 174 P CA 1.384 64.441 63.100 -0.073 0.000 0.822 174 P CB 0.217 31.884 31.700 -0.054 0.000 0.784 175 Q N -0.735 119.044 119.800 -0.034 0.000 2.439 175 Q HA 0.091 4.433 4.340 0.003 0.000 0.211 175 Q C 1.319 177.304 176.000 -0.025 0.000 0.978 175 Q CA 1.265 57.055 55.803 -0.021 0.000 0.897 175 Q CB -1.832 26.899 28.738 -0.012 0.000 0.956 175 Q HN 0.360 8.630 8.270 0.000 0.000 0.483 176 L N 1.924 123.123 121.223 -0.039 0.000 2.698 176 L HA 0.350 4.692 4.340 0.003 0.000 0.272 176 L C 0.563 177.400 176.870 -0.054 0.000 1.154 176 L CA 0.560 55.372 54.840 -0.046 0.000 0.964 176 L CB -1.866 40.158 42.059 -0.059 0.000 1.272 176 L HN 0.673 8.903 8.230 0.000 0.000 0.483 177 E N 0.000 120.171 120.200 -0.049 0.000 2.725 177 E HA 0.000 4.352 4.350 0.003 0.000 0.291 177 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 177 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 177 E HN 0.000 8.360 8.360 0.000 0.000 0.440