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 2iy4_1_H DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.134 176.094 0.067 0.000 1.182 7 V CA 0.000 62.340 62.300 0.067 0.000 1.235 7 V CB 0.000 31.883 31.823 0.099 0.000 1.184 8 D N 2.400 122.838 120.400 0.064 0.000 2.506 8 D HA 0.439 5.078 4.640 -0.002 0.000 0.272 8 D C 1.144 177.493 176.300 0.081 0.000 1.214 8 D CA 0.487 54.516 54.000 0.048 0.000 1.067 8 D CB 0.703 41.521 40.800 0.030 0.000 1.117 8 D HN 0.509 8.879 8.370 -0.000 0.000 0.578 9 T N -0.462 114.121 114.554 0.048 0.000 2.699 9 T HA -0.165 4.183 4.350 -0.002 0.000 0.268 9 T C 1.642 176.412 174.700 0.117 0.000 1.036 9 T CA 1.671 63.810 62.100 0.065 0.000 1.147 9 T CB -0.219 68.658 68.868 0.014 0.000 0.862 9 T HN 0.380 8.620 8.240 -0.000 0.000 0.446 10 K N 0.830 121.270 120.400 0.068 0.000 2.009 10 K HA -0.125 4.194 4.320 -0.002 0.000 0.210 10 K C 2.465 179.097 176.600 0.054 0.000 1.049 10 K CA 1.534 57.846 56.287 0.042 0.000 0.929 10 K CB -0.162 32.342 32.500 0.007 0.000 0.714 10 K HN 0.475 8.725 8.250 -0.000 0.000 0.440 11 E N -0.005 120.242 120.200 0.079 0.000 2.106 11 E HA -0.174 4.174 4.350 -0.002 0.000 0.192 11 E C 1.817 178.510 176.600 0.155 0.000 0.984 11 E CA 0.839 57.296 56.400 0.095 0.000 0.806 11 E CB -0.146 29.612 29.700 0.096 0.000 0.750 11 E HN 0.228 8.588 8.360 -0.000 0.000 0.458 12 F N 1.230 121.217 119.950 0.062 0.000 2.102 12 F HA -0.223 4.302 4.527 -0.002 0.000 0.298 12 F C 1.898 177.769 175.800 0.118 0.000 1.105 12 F CA 1.011 59.066 58.000 0.090 0.000 1.239 12 F CB -0.066 38.961 39.000 0.043 0.000 0.991 12 F HN -0.042 8.258 8.300 -0.000 0.000 0.474 13 L N 0.951 122.285 121.223 0.186 0.000 2.012 13 L HA -0.259 4.079 4.340 -0.002 0.000 0.210 13 L C 2.230 179.093 176.870 -0.012 0.000 1.073 13 L CA 1.729 56.614 54.840 0.075 0.000 0.748 13 L CB -1.692 40.431 42.059 0.107 0.000 0.891 13 L HN 0.208 8.438 8.230 -0.000 0.000 0.431 14 N N -1.458 117.238 118.700 -0.007 0.000 2.166 14 N HA -0.226 4.512 4.740 -0.002 0.000 0.186 14 N C 2.027 177.656 175.510 0.198 0.000 1.019 14 N CA 1.061 54.083 53.050 -0.046 0.000 0.856 14 N CB -0.208 38.068 38.487 -0.352 0.000 0.993 14 N HN 0.472 8.852 8.380 -0.000 0.000 0.426 15 H N -0.040 119.071 119.070 0.069 0.000 2.352 15 H HA -0.077 4.478 4.556 -0.002 0.000 0.299 15 H C 1.064 176.369 175.328 -0.040 0.000 1.097 15 H CA 1.349 57.429 56.048 0.053 0.000 1.311 15 H CB 0.474 30.184 29.762 -0.086 0.000 1.377 15 H HN 0.266 8.546 8.280 -0.000 0.000 0.504 16 Q N 0.266 119.957 119.800 -0.181 0.000 2.172 16 Q HA -0.051 4.287 4.340 -0.002 0.000 0.200 16 Q C 2.741 178.689 176.000 -0.087 0.000 0.964 16 Q CA 0.570 56.278 55.803 -0.158 0.000 0.855 16 Q CB -0.399 28.251 28.738 -0.147 0.000 0.918 16 Q HN 0.351 8.621 8.270 -0.000 0.000 0.444 17 V N 1.606 121.500 119.914 -0.033 0.000 2.252 17 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 17 V C 2.418 178.399 176.094 -0.187 0.000 1.056 17 V CA 2.034 64.309 62.300 -0.041 0.000 1.022 17 V CB -1.231 30.646 31.823 0.090 0.000 0.641 17 V HN 0.342 8.532 8.190 -0.000 0.000 0.445 18 A N 0.237 123.039 122.820 -0.030 0.000 1.883 18 A HA -0.264 4.054 4.320 -0.002 0.000 0.217 18 A C 2.078 179.507 177.584 -0.258 0.000 1.186 18 A CA 2.260 54.231 52.037 -0.110 0.000 0.624 18 A CB -0.766 18.257 19.000 0.039 0.000 0.822 18 A HN 0.582 8.732 8.150 -0.000 0.000 0.444 19 N N -0.255 118.285 118.700 -0.267 0.000 2.120 19 N HA -0.099 4.640 4.740 -0.002 0.000 0.188 19 N C 1.425 176.844 175.510 -0.153 0.000 1.024 19 N CA 1.066 53.976 53.050 -0.232 0.000 0.852 19 N CB -0.406 37.937 38.487 -0.240 0.000 1.003 19 N HN 0.285 8.665 8.380 -0.000 0.000 0.424 20 L N 1.494 122.633 121.223 -0.140 0.000 2.141 20 L HA 0.013 4.351 4.340 -0.002 0.000 0.209 20 L C 1.784 178.547 176.870 -0.179 0.000 1.094 20 L CA 1.198 55.993 54.840 -0.075 0.000 0.763 20 L CB -1.115 40.911 42.059 -0.056 0.000 0.908 20 L HN 0.241 8.471 8.230 -0.000 0.000 0.437 21 N N -0.636 117.854 118.700 -0.349 0.000 2.171 21 N HA -0.105 4.633 4.740 -0.002 0.000 0.184 21 N C 1.857 177.242 175.510 -0.208 0.000 1.021 21 N CA 1.186 53.989 53.050 -0.410 0.000 0.854 21 N CB 0.217 38.136 38.487 -0.947 0.000 0.994 21 N HN 0.162 8.542 8.380 -0.000 0.000 0.426 22 V N 1.424 121.248 119.914 -0.149 0.000 2.343 22 V HA -0.202 3.916 4.120 -0.002 0.000 0.247 22 V C 2.105 178.200 176.094 0.001 0.000 1.051 22 V CA 1.283 63.556 62.300 -0.046 0.000 1.036 22 V CB -0.682 31.116 31.823 -0.042 0.000 0.654 22 V HN 0.169 8.359 8.190 -0.000 0.000 0.451 23 F N 1.235 121.051 119.950 -0.223 0.000 2.134 23 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 23 F C 2.590 178.228 175.800 -0.271 0.000 1.097 23 F CA 2.177 60.013 58.000 -0.273 0.000 1.264 23 F CB -1.019 37.765 39.000 -0.361 0.000 1.001 23 F HN 0.111 8.411 8.300 -0.000 0.000 0.479 24 T N -0.081 114.287 114.554 -0.310 0.000 2.720 24 T HA -0.140 4.208 4.350 -0.002 0.000 0.268 24 T C 2.228 176.790 174.700 -0.231 0.000 1.037 24 T CA 1.747 63.587 62.100 -0.433 0.000 1.144 24 T CB -0.515 68.068 68.868 -0.475 0.000 0.864 24 T HN 0.085 8.325 8.240 -0.000 0.000 0.444 25 V N 1.472 121.316 119.914 -0.116 0.000 2.343 25 V HA -0.133 3.985 4.120 -0.002 0.000 0.247 25 V C 2.507 178.551 176.094 -0.083 0.000 1.051 25 V CA 1.889 64.163 62.300 -0.043 0.000 1.036 25 V CB -0.564 31.285 31.823 0.042 0.000 0.654 25 V HN 0.481 8.671 8.190 -0.000 0.000 0.451 26 K N 0.136 120.493 120.400 -0.070 0.000 2.063 26 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 26 K C 2.093 178.603 176.600 -0.151 0.000 1.048 26 K CA 1.901 58.157 56.287 -0.051 0.000 0.928 26 K CB -0.277 32.247 32.500 0.040 0.000 0.713 26 K HN 0.446 8.696 8.250 -0.000 0.000 0.442 27 I N 0.391 120.779 120.570 -0.303 0.000 2.208 27 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 27 I C 2.324 178.255 176.117 -0.309 0.000 1.097 27 I CA 1.162 62.244 61.300 -0.363 0.000 1.363 27 I CB -0.454 37.240 38.000 -0.509 0.000 1.051 27 I HN 0.277 8.487 8.210 -0.000 0.000 0.413 28 H N 0.470 119.228 119.070 -0.520 0.000 2.357 28 H HA -0.189 4.365 4.556 -0.002 0.000 0.301 28 H C 2.140 176.845 175.328 -1.038 0.000 1.082 28 H CA 1.512 56.944 56.048 -1.027 0.000 1.342 28 H CB -0.354 28.625 29.762 -1.305 0.000 1.389 28 H HN 0.404 8.684 8.280 -0.000 0.000 0.511 29 Q N 0.337 119.919 119.800 -0.362 0.000 2.045 29 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 29 Q C 2.238 178.274 176.000 0.059 0.000 0.991 29 Q CA 1.981 57.797 55.803 0.021 0.000 0.851 29 Q CB -0.151 28.669 28.738 0.137 0.000 0.911 29 Q HN 0.439 8.709 8.270 -0.000 0.000 0.418 30 I N -0.187 120.365 120.570 -0.031 0.000 2.179 30 I HA -0.287 3.881 4.170 -0.002 0.000 0.242 30 I C 2.479 178.587 176.117 -0.015 0.000 1.088 30 I CA 1.474 62.769 61.300 -0.009 0.000 1.357 30 I CB -0.561 37.407 38.000 -0.054 0.000 1.051 30 I HN 0.391 8.601 8.210 -0.000 0.000 0.409 31 H N 0.664 119.599 119.070 -0.225 0.000 2.289 31 H HA -0.268 4.287 4.556 -0.002 0.000 0.294 31 H C 1.958 177.283 175.328 -0.006 0.000 1.095 31 H CA 2.403 58.294 56.048 -0.261 0.000 1.256 31 H CB -0.209 29.267 29.762 -0.478 0.000 1.359 31 H HN 0.285 8.565 8.280 -0.000 0.000 0.487 32 W N -0.376 120.839 121.300 -0.141 0.000 2.379 32 W HA -0.138 4.521 4.660 -0.002 0.000 0.307 32 W C 1.993 178.303 176.519 -0.350 0.000 1.200 32 W CA 1.045 58.197 57.345 -0.321 0.000 1.297 32 W CB -1.354 27.824 29.460 -0.471 0.000 1.140 32 W HN 0.327 8.507 8.180 -0.000 0.000 0.507 33 Y N -0.056 120.242 120.300 -0.004 0.000 2.500 33 Y HA 0.098 4.647 4.550 -0.002 0.000 0.270 33 Y C 1.581 177.424 175.900 -0.095 0.000 1.134 33 Y CA -0.083 57.876 58.100 -0.235 0.000 1.293 33 Y CB -0.761 37.141 38.460 -0.930 0.000 1.063 33 Y HN -0.206 8.074 8.280 -0.000 0.000 0.534 34 M N 0.542 120.229 119.600 0.147 0.000 2.250 34 M HA 0.249 4.728 4.480 -0.002 0.000 0.337 34 M C -0.454 176.011 176.300 0.274 0.000 1.161 34 M CA 0.956 56.369 55.300 0.187 0.000 1.088 34 M CB 0.695 33.367 32.600 0.119 0.000 1.639 34 M HN 0.006 8.296 8.290 -0.000 0.000 0.447 35 R N 1.438 122.071 120.500 0.221 0.000 2.808 35 R HA 0.889 5.228 4.340 -0.002 0.000 0.272 35 R C -0.623 175.774 176.300 0.161 0.000 0.995 35 R CA -0.335 55.862 56.100 0.162 0.000 0.917 35 R CB 2.493 32.845 30.300 0.086 0.000 1.217 35 R HN 1.133 9.403 8.270 -0.000 0.000 0.471 36 G N -0.244 108.635 108.800 0.132 0.000 2.371 36 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.663 36 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.663 36 G C -0.077 174.973 174.900 0.250 0.000 1.311 36 G CA -0.791 44.389 45.100 0.135 0.000 0.985 36 G HN 0.836 9.126 8.290 -0.000 0.000 0.566 37 H N -0.073 119.064 119.070 0.112 0.000 2.518 37 H HA -0.068 4.487 4.556 -0.002 0.000 0.292 37 H C 1.965 177.398 175.328 0.175 0.000 1.068 37 H CA 1.404 57.530 56.048 0.130 0.000 1.275 37 H CB 0.250 30.074 29.762 0.104 0.000 1.375 37 H HN 0.391 8.671 8.280 -0.000 0.000 0.563 38 N N 0.122 119.007 118.700 0.309 0.000 2.268 38 N HA 0.001 4.740 4.740 -0.002 0.000 0.204 38 N C 0.913 176.535 175.510 0.188 0.000 1.124 38 N CA -0.246 52.965 53.050 0.269 0.000 0.838 38 N CB 0.068 38.765 38.487 0.349 0.000 0.994 38 N HN 0.204 8.585 8.380 -0.000 0.000 0.489 39 F N 1.040 120.992 119.950 0.004 0.000 2.043 39 F HA -0.298 4.228 4.527 -0.002 0.000 0.297 39 F C 1.389 177.095 175.800 -0.156 0.000 1.118 39 F CA 1.780 59.673 58.000 -0.177 0.000 1.202 39 F CB -0.195 38.531 39.000 -0.456 0.000 0.965 39 F HN -0.020 8.280 8.300 -0.000 0.000 0.482 40 F N -0.003 120.062 119.950 0.192 0.000 2.134 40 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 40 F C 2.934 178.737 175.800 0.005 0.000 1.097 40 F CA 1.837 59.895 58.000 0.097 0.000 1.264 40 F CB -1.534 37.566 39.000 0.165 0.000 1.001 40 F HN 0.119 8.419 8.300 -0.000 0.000 0.479 41 T N -0.905 113.757 114.554 0.180 0.000 2.896 41 T HA -0.081 4.267 4.350 -0.002 0.000 0.263 41 T C 1.912 176.614 174.700 0.003 0.000 1.050 41 T CA 1.037 63.192 62.100 0.091 0.000 1.140 41 T CB -0.286 68.634 68.868 0.088 0.000 0.877 41 T HN 0.071 8.311 8.240 -0.000 0.000 0.457 42 L N 0.265 121.458 121.223 -0.050 0.000 2.209 42 L HA 0.222 4.560 4.340 -0.002 0.000 0.207 42 L C 2.347 179.149 176.870 -0.114 0.000 1.094 42 L CA 1.327 56.106 54.840 -0.101 0.000 0.790 42 L CB -0.807 41.168 42.059 -0.140 0.000 0.932 42 L HN 0.427 8.657 8.230 -0.000 0.000 0.447 43 H N -0.382 118.473 119.070 -0.358 0.000 2.319 43 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 43 H C 2.232 177.534 175.328 -0.044 0.000 1.092 43 H CA 1.988 57.803 56.048 -0.387 0.000 1.302 43 H CB 0.296 29.471 29.762 -0.979 0.000 1.373 43 H HN 0.238 8.518 8.280 -0.000 0.000 0.497 44 E N 0.081 120.277 120.200 -0.006 0.000 2.072 44 E HA -0.161 4.187 4.350 -0.002 0.000 0.191 44 E C 2.159 178.736 176.600 -0.039 0.000 0.985 44 E CA 0.884 57.286 56.400 0.003 0.000 0.801 44 E CB 0.008 29.748 29.700 0.067 0.000 0.750 44 E HN 0.229 8.589 8.360 -0.000 0.000 0.452 45 K N 0.443 120.824 120.400 -0.030 0.000 2.063 45 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 45 K C 2.002 178.581 176.600 -0.035 0.000 1.048 45 K CA 1.247 57.527 56.287 -0.012 0.000 0.928 45 K CB -0.156 32.349 32.500 0.007 0.000 0.713 45 K HN 0.040 8.290 8.250 -0.000 0.000 0.442 46 M N 1.062 120.607 119.600 -0.091 0.000 2.159 46 M HA -0.146 4.332 4.480 -0.002 0.000 0.263 46 M C 1.415 177.562 176.300 -0.256 0.000 1.063 46 M CA 1.530 56.724 55.300 -0.178 0.000 1.110 46 M CB -1.023 31.473 32.600 -0.173 0.000 1.374 46 M HN 0.155 8.445 8.290 -0.000 0.000 0.411 47 D N 0.912 121.134 120.400 -0.297 0.000 2.104 47 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 47 D C 1.559 177.798 176.300 -0.102 0.000 0.994 47 D CA 1.279 55.122 54.000 -0.262 0.000 0.830 47 D CB -0.221 40.454 40.800 -0.207 0.000 0.959 47 D HN 0.315 8.685 8.370 -0.000 0.000 0.452 48 D N 0.086 120.446 120.400 -0.068 0.000 2.104 48 D HA -0.135 4.503 4.640 -0.002 0.000 0.194 48 D C 2.198 178.475 176.300 -0.038 0.000 0.994 48 D CA 0.519 54.503 54.000 -0.028 0.000 0.830 48 D CB -0.305 40.500 40.800 0.009 0.000 0.959 48 D HN 0.146 8.516 8.370 -0.000 0.000 0.452 49 L N -0.148 121.041 121.223 -0.056 0.000 2.093 49 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 49 L C 2.254 179.078 176.870 -0.077 0.000 1.085 49 L CA 1.054 55.867 54.840 -0.044 0.000 0.755 49 L CB -0.999 40.968 42.059 -0.153 0.000 0.904 49 L HN 0.087 8.317 8.230 -0.000 0.000 0.435 50 Y N -0.037 120.091 120.300 -0.286 0.000 2.128 50 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 50 Y C 2.705 178.453 175.900 -0.253 0.000 1.154 50 Y CA 1.932 59.811 58.100 -0.368 0.000 1.149 50 Y CB -0.167 37.997 38.460 -0.495 0.000 0.976 50 Y HN 0.136 8.416 8.280 -0.000 0.000 0.505 51 S N -0.130 115.506 115.700 -0.106 0.000 2.348 51 S HA -0.263 4.205 4.470 -0.002 0.000 0.221 51 S C 1.950 176.424 174.600 -0.211 0.000 1.033 51 S CA 1.512 59.633 58.200 -0.132 0.000 1.010 51 S CB -0.493 62.676 63.200 -0.052 0.000 0.891 51 S HN 0.641 8.951 8.310 -0.000 0.000 0.442 52 E N 0.301 120.376 120.200 -0.208 0.000 2.038 52 E HA -0.168 4.180 4.350 -0.002 0.000 0.195 52 E C 1.563 177.860 176.600 -0.505 0.000 1.000 52 E CA 1.289 57.493 56.400 -0.327 0.000 0.803 52 E CB -0.209 29.282 29.700 -0.347 0.000 0.750 52 E HN 0.532 8.892 8.360 -0.000 0.000 0.448 53 F N 0.196 119.953 119.950 -0.322 0.000 2.407 53 F HA 0.126 4.652 4.527 -0.003 0.000 0.299 53 F C 2.268 177.828 175.800 -0.399 0.000 1.097 53 F CA 0.876 58.665 58.000 -0.351 0.000 1.422 53 F CB -0.424 38.359 39.000 -0.361 0.000 1.067 53 F HN 0.154 8.454 8.300 -0.000 0.000 0.539 54 G N -0.397 108.181 108.800 -0.370 0.000 2.418 54 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 54 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 54 G C 1.535 176.287 174.900 -0.246 0.000 1.158 54 G CA 0.961 45.832 45.100 -0.382 0.000 0.771 54 G HN 0.280 8.570 8.290 -0.000 0.000 0.545 55 E N 0.640 120.699 120.200 -0.236 0.000 2.047 55 E HA -0.078 4.270 4.350 -0.002 0.000 0.191 55 E C 2.572 179.056 176.600 -0.194 0.000 0.987 55 E CA 1.192 57.490 56.400 -0.171 0.000 0.799 55 E CB -0.403 29.212 29.700 -0.141 0.000 0.752 55 E HN 0.539 8.899 8.360 -0.000 0.000 0.449 56 Q N -0.408 119.161 119.800 -0.384 0.000 2.062 56 Q HA -0.244 4.094 4.340 -0.002 0.000 0.209 56 Q C 2.199 178.040 176.000 -0.264 0.000 0.996 56 Q CA 1.971 57.381 55.803 -0.656 0.000 0.859 56 Q CB -0.371 27.806 28.738 -0.934 0.000 0.920 56 Q HN 0.385 8.655 8.270 -0.000 0.000 0.415 57 M N 0.787 120.280 119.600 -0.177 0.000 2.108 57 M HA -0.213 4.265 4.480 -0.002 0.000 0.261 57 M C 1.340 177.608 176.300 -0.052 0.000 1.066 57 M CA 1.808 57.048 55.300 -0.100 0.000 1.107 57 M CB -0.491 32.024 32.600 -0.143 0.000 1.356 57 M HN 0.105 8.395 8.290 -0.000 0.000 0.406 58 D N -0.061 120.305 120.400 -0.057 0.000 2.144 58 D HA -0.146 4.492 4.640 -0.002 0.000 0.200 58 D C 1.775 178.091 176.300 0.026 0.000 0.978 58 D CA 1.357 55.347 54.000 -0.015 0.000 0.833 58 D CB 0.085 40.870 40.800 -0.024 0.000 0.961 58 D HN 0.506 8.876 8.370 -0.000 0.000 0.470 59 E N -0.774 119.461 120.200 0.058 0.000 2.107 59 E HA -0.084 4.264 4.350 -0.002 0.000 0.191 59 E C 2.243 178.930 176.600 0.146 0.000 0.982 59 E CA 0.460 56.940 56.400 0.133 0.000 0.809 59 E CB 0.253 30.118 29.700 0.275 0.000 0.756 59 E HN 0.116 8.476 8.360 -0.000 0.000 0.459 60 V N 1.357 121.369 119.914 0.164 0.000 2.295 60 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 60 V C 2.323 178.457 176.094 0.067 0.000 1.049 60 V CA 1.959 64.340 62.300 0.134 0.000 1.024 60 V CB -0.727 31.168 31.823 0.119 0.000 0.648 60 V HN 0.331 8.521 8.190 -0.000 0.000 0.447 61 A N -0.469 122.378 122.820 0.046 0.000 1.902 61 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 61 A C 2.174 179.774 177.584 0.027 0.000 1.181 61 A CA 1.908 53.964 52.037 0.032 0.000 0.623 61 A CB -0.466 18.557 19.000 0.037 0.000 0.818 61 A HN 0.639 8.789 8.150 -0.000 0.000 0.443 62 E N -1.103 119.117 120.200 0.032 0.000 2.152 62 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 62 E C 2.249 178.861 176.600 0.021 0.000 0.983 62 E CA 0.897 57.312 56.400 0.025 0.000 0.818 62 E CB -0.090 29.626 29.700 0.026 0.000 0.758 62 E HN 0.434 8.794 8.360 -0.000 0.000 0.467 63 R N 1.341 121.858 120.500 0.028 0.000 2.073 63 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 63 R C 2.150 178.458 176.300 0.012 0.000 1.134 63 R CA 0.942 57.053 56.100 0.017 0.000 0.952 63 R CB -0.809 29.503 30.300 0.019 0.000 0.850 63 R HN 0.160 8.430 8.270 -0.000 0.000 0.433 64 L N -0.012 121.220 121.223 0.015 0.000 1.989 64 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 64 L C 1.843 178.708 176.870 -0.007 0.000 1.071 64 L CA 1.726 56.567 54.840 0.002 0.000 0.749 64 L CB -0.941 41.112 42.059 -0.011 0.000 0.890 64 L HN 0.241 8.471 8.230 -0.000 0.000 0.431 65 L N 0.033 121.254 121.223 -0.004 0.000 2.021 65 L HA -0.221 4.118 4.340 -0.002 0.000 0.215 65 L C 2.688 179.556 176.870 -0.003 0.000 1.074 65 L CA 2.210 57.048 54.840 -0.004 0.000 0.760 65 L CB -1.891 40.169 42.059 0.003 0.000 0.889 65 L HN 0.442 8.672 8.230 -0.000 0.000 0.433 66 A N -0.519 122.301 122.820 -0.001 0.000 2.070 66 A HA -0.120 4.198 4.320 -0.002 0.000 0.220 66 A C 1.921 179.502 177.584 -0.005 0.000 1.159 66 A CA 1.473 53.509 52.037 -0.003 0.000 0.656 66 A CB -0.752 18.247 19.000 -0.002 0.000 0.800 66 A HN 0.604 8.754 8.150 -0.000 0.000 0.453 67 I N -5.384 115.183 120.570 -0.006 0.000 3.904 67 I HA 0.509 4.677 4.170 -0.002 0.000 0.333 67 I C 1.026 177.138 176.117 -0.008 0.000 1.361 67 I CA 0.528 61.824 61.300 -0.007 0.000 1.116 67 I CB -0.065 37.932 38.000 -0.006 0.000 1.028 67 I HN 0.287 8.497 8.210 -0.000 0.000 0.398 68 G N 1.035 109.830 108.800 -0.009 0.000 2.144 68 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.218 68 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.218 68 G C 0.437 175.327 174.900 -0.017 0.000 0.988 68 G CA -0.266 44.828 45.100 -0.011 0.000 0.659 68 G HN 0.821 9.111 8.290 -0.000 0.000 0.522 69 G N -0.689 108.098 108.800 -0.022 0.000 2.535 69 G HA2 0.609 4.567 3.960 -0.002 0.000 0.303 69 G HA3 0.609 4.567 3.960 -0.002 0.000 0.303 69 G C -0.142 174.728 174.900 -0.050 0.000 1.237 69 G CA 0.354 45.431 45.100 -0.040 0.000 0.986 69 G HN 0.886 9.176 8.290 -0.000 0.000 0.494 70 S N 1.986 117.634 115.700 -0.086 0.000 2.745 70 S HA 0.423 4.892 4.470 -0.002 0.000 0.283 70 S C -2.596 171.905 174.600 -0.164 0.000 1.170 70 S CA -0.669 57.477 58.200 -0.090 0.000 1.119 70 S CB 1.931 65.087 63.200 -0.074 0.000 1.035 70 S HN 0.534 8.844 8.310 -0.000 0.000 0.483 71 P HA 0.166 4.586 4.420 -0.000 0.000 0.268 71 P C -0.474 176.799 177.300 -0.044 0.000 1.205 71 P CA -0.369 62.668 63.100 -0.105 0.000 0.771 71 P CB 0.201 31.913 31.700 0.020 0.000 0.858 72 F N 1.267 121.290 119.950 0.122 0.000 2.629 72 F HA 0.046 4.571 4.527 -0.002 0.000 0.369 72 F C 1.682 177.554 175.800 0.121 0.000 1.125 72 F CA 0.885 58.941 58.000 0.093 0.000 1.330 72 F CB -0.385 38.722 39.000 0.179 0.000 1.071 72 F HN 0.354 8.654 8.300 -0.000 0.000 0.595 73 S N -1.169 114.567 115.700 0.061 0.000 3.093 73 S HA 0.271 4.739 4.470 -0.002 0.000 0.251 73 S C -0.205 174.258 174.600 -0.228 0.000 0.905 73 S CA -0.034 58.175 58.200 0.016 0.000 1.124 73 S CB -0.364 62.884 63.200 0.079 0.000 1.124 73 S HN 0.745 9.055 8.310 -0.000 0.000 0.574 74 T N -1.231 112.939 114.554 -0.640 0.000 2.896 74 T HA 0.699 5.047 4.350 -0.002 0.000 0.297 74 T C 0.639 174.748 174.700 -0.985 0.000 1.108 74 T CA -0.847 60.923 62.100 -0.551 0.000 1.004 74 T CB 1.015 69.711 68.868 -0.286 0.000 1.159 74 T HN -0.080 8.160 8.240 -0.000 0.000 0.499 75 L N 1.135 122.116 121.223 -0.403 0.000 2.046 75 L HA 0.124 4.462 4.340 -0.002 0.000 0.208 75 L C 2.806 179.583 176.870 -0.155 0.000 1.077 75 L CA 1.664 56.426 54.840 -0.129 0.000 0.747 75 L CB -0.783 41.305 42.059 0.048 0.000 0.896 75 L HN 0.836 9.066 8.230 -0.000 0.000 0.432 76 K N 0.125 120.419 120.400 -0.177 0.000 2.020 76 K HA -0.254 4.065 4.320 -0.002 0.000 0.212 76 K C 2.023 178.498 176.600 -0.208 0.000 1.050 76 K CA 2.001 58.202 56.287 -0.143 0.000 0.929 76 K CB -0.062 32.369 32.500 -0.116 0.000 0.714 76 K HN 0.396 8.646 8.250 -0.000 0.000 0.443 77 E N -0.455 119.543 120.200 -0.336 0.000 2.077 77 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 77 E C 1.992 178.336 176.600 -0.428 0.000 0.989 77 E CA 1.388 57.519 56.400 -0.448 0.000 0.800 77 E CB -0.176 29.260 29.700 -0.440 0.000 0.746 77 E HN 0.250 8.610 8.360 -0.000 0.000 0.452 78 F N 0.891 120.710 119.950 -0.218 0.000 2.095 78 F HA -0.188 4.338 4.527 -0.003 0.000 0.298 78 F C 2.199 177.897 175.800 -0.170 0.000 1.104 78 F CA 0.921 58.816 58.000 -0.175 0.000 1.232 78 F CB -0.993 37.966 39.000 -0.069 0.000 0.987 78 F HN 0.016 8.316 8.300 -0.000 0.000 0.475 79 L N -0.261 120.992 121.223 0.050 0.000 2.017 79 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 79 L C 2.379 179.220 176.870 -0.048 0.000 1.073 79 L CA 1.516 56.356 54.840 0.001 0.000 0.745 79 L CB -0.665 41.395 42.059 0.002 0.000 0.894 79 L HN 0.177 8.407 8.230 -0.000 0.000 0.432 80 E N -0.080 120.058 120.200 -0.104 0.000 2.160 80 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 80 E C 1.427 177.959 176.600 -0.113 0.000 0.991 80 E CA 1.534 57.864 56.400 -0.116 0.000 0.810 80 E CB -0.028 29.574 29.700 -0.164 0.000 0.742 80 E HN 0.553 8.913 8.360 -0.000 0.000 0.466 81 N N -0.698 117.902 118.700 -0.167 0.000 2.294 81 N HA 0.128 4.867 4.740 -0.002 0.000 0.186 81 N C -0.412 175.094 175.510 -0.006 0.000 1.107 81 N CA 0.074 53.063 53.050 -0.102 0.000 0.884 81 N CB 0.854 39.137 38.487 -0.339 0.000 1.030 81 N HN -0.021 8.359 8.380 -0.000 0.000 0.482 82 A N 0.476 123.251 122.820 -0.075 0.000 2.401 82 A HA 0.306 4.625 4.320 -0.002 0.000 0.259 82 A C 1.208 178.785 177.584 -0.012 0.000 1.103 82 A CA -0.269 51.680 52.037 -0.146 0.000 0.789 82 A CB 0.268 19.196 19.000 -0.120 0.000 1.035 82 A HN 0.310 8.460 8.150 -0.000 0.000 0.491 83 S N 1.793 117.508 115.700 0.025 0.000 2.446 83 S HA 0.010 4.479 4.470 -0.002 0.000 0.225 83 S C 0.629 175.222 174.600 -0.012 0.000 1.016 83 S CA 0.527 58.782 58.200 0.092 0.000 0.943 83 S CB -0.559 62.770 63.200 0.214 0.000 0.786 83 S HN 0.482 8.792 8.310 -0.000 0.000 0.508 84 V N 3.086 122.951 119.914 -0.081 0.000 2.540 84 V HA 0.148 4.267 4.120 -0.002 0.000 0.297 84 V C 0.325 176.376 176.094 -0.070 0.000 1.024 84 V CA 0.255 62.487 62.300 -0.113 0.000 1.105 84 V CB 0.287 32.008 31.823 -0.171 0.000 0.938 84 V HN 0.466 8.656 8.190 -0.000 0.000 0.482 85 E N 3.906 124.070 120.200 -0.061 0.000 2.222 85 E HA 0.554 4.902 4.350 -0.002 0.000 0.272 85 E C -0.515 176.072 176.600 -0.020 0.000 0.982 85 E CA -0.643 55.737 56.400 -0.033 0.000 0.842 85 E CB 1.784 31.467 29.700 -0.027 0.000 1.144 85 E HN 0.874 9.235 8.360 -0.000 0.000 0.397 86 E N 0.268 120.467 120.200 -0.002 0.000 2.312 86 E HA 0.787 5.136 4.350 -0.002 0.000 0.267 86 E C -1.498 175.112 176.600 0.018 0.000 0.894 86 E CA -1.293 55.117 56.400 0.017 0.000 0.773 86 E CB 1.949 31.669 29.700 0.033 0.000 1.241 86 E HN 0.386 8.746 8.360 -0.000 0.000 0.432 87 A N 2.240 125.076 122.820 0.027 0.000 2.486 87 A HA 0.614 4.933 4.320 -0.002 0.000 0.300 87 A C -2.596 175.009 177.584 0.035 0.000 1.048 87 A CA -1.523 50.524 52.037 0.017 0.000 0.696 87 A CB 0.982 19.977 19.000 -0.008 0.000 1.278 87 A HN 0.609 8.759 8.150 -0.000 0.000 0.405 88 P HA 0.067 4.487 4.420 -0.000 0.000 0.269 88 P C -1.119 176.185 177.300 0.007 0.000 1.209 88 P CA 0.218 63.346 63.100 0.046 0.000 0.776 88 P CB 0.299 32.017 31.700 0.029 0.000 0.876 89 Y N 1.986 122.203 120.300 -0.138 0.000 2.504 89 Y HA 0.158 4.707 4.550 -0.002 0.000 0.351 89 Y C 1.440 177.180 175.900 -0.266 0.000 0.988 89 Y CA 0.674 58.586 58.100 -0.313 0.000 1.239 89 Y CB 0.446 38.434 38.460 -0.786 0.000 1.128 89 Y HN 0.500 8.780 8.280 -0.000 0.000 0.525 90 T N 1.336 115.623 114.554 -0.445 0.000 3.463 90 T HA 0.204 4.553 4.350 -0.002 0.000 0.203 90 T C 0.331 174.825 174.700 -0.345 0.000 0.955 90 T CA -0.473 61.467 62.100 -0.266 0.000 1.230 90 T CB -0.196 68.575 68.868 -0.161 0.000 1.392 90 T HN 0.172 8.412 8.240 -0.000 0.000 0.361 91 K N 3.683 123.878 120.400 -0.341 0.000 2.466 91 K HA 0.151 4.469 4.320 -0.002 0.000 0.278 91 K C -2.415 173.907 176.600 -0.462 0.000 1.048 91 K CA -0.861 55.245 56.287 -0.302 0.000 1.088 91 K CB 0.138 32.501 32.500 -0.229 0.000 0.884 91 K HN 0.284 8.534 8.250 -0.000 0.000 0.478 92 P HA 0.014 4.434 4.420 -0.000 0.000 0.265 92 P C -0.763 176.504 177.300 -0.055 0.000 1.187 92 P CA 0.442 63.502 63.100 -0.067 0.000 0.766 92 P CB 0.503 32.235 31.700 0.053 0.000 0.820 93 K N 0.806 121.273 120.400 0.111 0.000 2.371 93 K HA 0.406 4.724 4.320 -0.002 0.000 0.251 93 K C 0.113 176.805 176.600 0.154 0.000 0.934 93 K CA -0.745 55.603 56.287 0.101 0.000 0.798 93 K CB 1.564 34.137 32.500 0.122 0.000 1.204 93 K HN 0.437 8.687 8.250 -0.000 0.000 0.427 94 T N -0.591 114.025 114.554 0.103 0.000 2.802 94 T HA 0.015 4.364 4.350 -0.002 0.000 0.305 94 T C 1.312 176.098 174.700 0.143 0.000 1.053 94 T CA -0.416 61.749 62.100 0.108 0.000 1.058 94 T CB 0.507 69.420 68.868 0.075 0.000 0.988 94 T HN 0.607 8.847 8.240 -0.000 0.000 0.539 95 M N 0.910 120.606 119.600 0.160 0.000 2.108 95 M HA -0.095 4.384 4.480 -0.002 0.000 0.261 95 M C 1.589 178.037 176.300 0.246 0.000 1.066 95 M CA 1.771 57.194 55.300 0.205 0.000 1.107 95 M CB -1.002 31.755 32.600 0.261 0.000 1.356 95 M HN 0.712 9.002 8.290 -0.000 0.000 0.406 96 D N -0.486 120.053 120.400 0.230 0.000 2.117 96 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 96 D C 2.025 178.420 176.300 0.157 0.000 0.987 96 D CA 1.426 55.560 54.000 0.224 0.000 0.829 96 D CB -0.384 40.491 40.800 0.125 0.000 0.961 96 D HN 0.569 8.939 8.370 -0.000 0.000 0.460 97 Q N 0.091 119.960 119.800 0.115 0.000 2.084 97 Q HA -0.084 4.254 4.340 -0.002 0.000 0.202 97 Q C 2.574 178.625 176.000 0.084 0.000 0.978 97 Q CA 0.750 56.603 55.803 0.083 0.000 0.844 97 Q CB -0.077 28.700 28.738 0.065 0.000 0.898 97 Q HN 0.321 8.591 8.270 -0.000 0.000 0.426 98 L N -0.254 121.034 121.223 0.108 0.000 2.056 98 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 98 L C 2.394 179.288 176.870 0.039 0.000 1.078 98 L CA 0.652 55.544 54.840 0.088 0.000 0.749 98 L CB -0.342 41.781 42.059 0.106 0.000 0.901 98 L HN 0.340 8.570 8.230 -0.000 0.000 0.433 99 M N -0.779 118.864 119.600 0.071 0.000 2.229 99 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 99 M C 2.176 178.502 176.300 0.044 0.000 1.063 99 M CA 1.332 56.660 55.300 0.047 0.000 1.114 99 M CB -0.890 31.815 32.600 0.175 0.000 1.387 99 M HN 0.204 8.494 8.290 -0.000 0.000 0.420 100 E N 0.338 120.582 120.200 0.073 0.000 2.110 100 E HA -0.201 4.147 4.350 -0.002 0.000 0.193 100 E C 1.608 178.206 176.600 -0.003 0.000 0.988 100 E CA 1.236 57.663 56.400 0.045 0.000 0.804 100 E CB -0.348 29.382 29.700 0.050 0.000 0.745 100 E HN 0.474 8.834 8.360 -0.000 0.000 0.458 101 D N 1.003 121.399 120.400 -0.007 0.000 2.097 101 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 101 D C 2.110 178.366 176.300 -0.074 0.000 0.984 101 D CA 0.470 54.452 54.000 -0.030 0.000 0.826 101 D CB -0.233 40.566 40.800 -0.003 0.000 0.973 101 D HN 0.062 8.432 8.370 -0.000 0.000 0.460 102 L N 0.113 121.277 121.223 -0.097 0.000 1.971 102 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 102 L C 2.459 179.198 176.870 -0.218 0.000 1.072 102 L CA 1.303 56.040 54.840 -0.172 0.000 0.758 102 L CB -0.484 41.370 42.059 -0.342 0.000 0.889 102 L HN 0.015 8.245 8.230 -0.000 0.000 0.433 103 V N 0.192 120.004 119.914 -0.170 0.000 2.287 103 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 103 V C 2.683 178.713 176.094 -0.106 0.000 1.053 103 V CA 1.984 64.225 62.300 -0.099 0.000 1.027 103 V CB -1.368 30.462 31.823 0.011 0.000 0.646 103 V HN 0.684 8.874 8.190 -0.000 0.000 0.447 104 G N -0.665 108.077 108.800 -0.096 0.000 2.440 104 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.218 104 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.218 104 G C 1.674 176.467 174.900 -0.177 0.000 1.154 104 G CA 1.653 46.691 45.100 -0.102 0.000 0.767 104 G HN 0.498 8.788 8.290 -0.000 0.000 0.552 105 T N 1.155 115.548 114.554 -0.267 0.000 2.857 105 T HA 0.069 4.418 4.350 -0.002 0.000 0.266 105 T C 2.425 176.756 174.700 -0.615 0.000 1.048 105 T CA 0.530 62.353 62.100 -0.462 0.000 1.139 105 T CB -0.120 68.389 68.868 -0.599 0.000 0.874 105 T HN 0.144 8.384 8.240 -0.000 0.000 0.455 106 L N 0.764 121.676 121.223 -0.518 0.000 2.083 106 L HA -0.120 4.218 4.340 -0.002 0.000 0.209 106 L C 2.704 179.425 176.870 -0.247 0.000 1.083 106 L CA 1.440 56.039 54.840 -0.402 0.000 0.752 106 L CB -0.516 41.425 42.059 -0.196 0.000 0.899 106 L HN 0.336 8.566 8.230 -0.000 0.000 0.433 107 E N 0.040 120.136 120.200 -0.173 0.000 2.072 107 E HA -0.244 4.105 4.350 -0.002 0.000 0.191 107 E C 2.256 178.790 176.600 -0.110 0.000 0.985 107 E CA 0.954 57.297 56.400 -0.095 0.000 0.801 107 E CB -0.141 29.527 29.700 -0.054 0.000 0.750 107 E HN 0.387 8.747 8.360 -0.000 0.000 0.452 108 L N 1.007 122.137 121.223 -0.155 0.000 2.013 108 L HA -0.250 4.088 4.340 -0.002 0.000 0.212 108 L C 2.236 179.017 176.870 -0.149 0.000 1.073 108 L CA 1.321 56.079 54.840 -0.137 0.000 0.753 108 L CB -0.112 41.844 42.059 -0.172 0.000 0.890 108 L HN 0.166 8.396 8.230 -0.000 0.000 0.432 109 L N -0.901 120.146 121.223 -0.293 0.000 2.056 109 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 109 L C 2.796 179.440 176.870 -0.377 0.000 1.078 109 L CA 1.278 55.870 54.840 -0.413 0.000 0.749 109 L CB -0.721 40.937 42.059 -0.669 0.000 0.901 109 L HN 0.316 8.546 8.230 -0.000 0.000 0.433 110 R N 0.557 120.914 120.500 -0.240 0.000 2.112 110 R HA -0.228 4.110 4.340 -0.002 0.000 0.242 110 R C 1.786 178.120 176.300 0.057 0.000 1.137 110 R CA 2.399 58.463 56.100 -0.060 0.000 0.944 110 R CB -0.272 30.023 30.300 -0.008 0.000 0.857 110 R HN 0.381 8.651 8.270 -0.000 0.000 0.435 111 D N -0.134 120.291 120.400 0.041 0.000 2.194 111 D HA -0.096 4.542 4.640 -0.002 0.000 0.204 111 D C 1.775 178.167 176.300 0.153 0.000 0.964 111 D CA 0.969 55.018 54.000 0.082 0.000 0.846 111 D CB -0.106 40.721 40.800 0.046 0.000 0.962 111 D HN 0.458 8.828 8.370 -0.000 0.000 0.490 112 E N -0.174 120.146 120.200 0.200 0.000 2.072 112 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 112 E C 1.913 178.899 176.600 0.643 0.000 0.982 112 E CA 0.549 57.172 56.400 0.372 0.000 0.803 112 E CB -0.067 29.834 29.700 0.335 0.000 0.755 112 E HN 0.289 8.649 8.360 -0.000 0.000 0.453 113 Y N 1.239 121.751 120.300 0.352 0.000 2.224 113 Y HA -0.217 4.331 4.550 -0.002 0.000 0.289 113 Y C 2.546 178.526 175.900 0.134 0.000 1.146 113 Y CA 1.256 59.572 58.100 0.360 0.000 1.182 113 Y CB -0.754 37.877 38.460 0.285 0.000 0.983 113 Y HN 0.078 8.358 8.280 -0.000 0.000 0.524 114 Q N 0.582 120.542 119.800 0.268 0.000 2.135 114 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 114 Q C 1.957 177.980 176.000 0.039 0.000 0.981 114 Q CA 1.988 57.862 55.803 0.119 0.000 0.856 114 Q CB -0.271 28.527 28.738 0.100 0.000 0.902 114 Q HN 0.566 8.836 8.270 -0.000 0.000 0.425 115 Q N -1.177 118.664 119.800 0.068 0.000 2.079 115 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 115 Q C 2.037 177.890 176.000 -0.246 0.000 0.974 115 Q CA 1.190 56.987 55.803 -0.009 0.000 0.840 115 Q CB -0.397 28.403 28.738 0.104 0.000 0.898 115 Q HN 0.584 8.854 8.270 -0.000 0.000 0.430 116 G N 0.888 109.350 108.800 -0.564 0.000 2.432 116 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.219 116 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.219 116 G C 1.396 175.932 174.900 -0.607 0.000 1.135 116 G CA 0.569 44.838 45.100 -1.385 0.000 0.767 116 G HN 0.205 8.495 8.290 -0.000 0.000 0.550 117 I N 0.332 120.727 120.570 -0.292 0.000 2.163 117 I HA -0.108 4.060 4.170 -0.002 0.000 0.240 117 I C 2.764 178.796 176.117 -0.140 0.000 1.081 117 I CA 1.201 62.404 61.300 -0.162 0.000 1.353 117 I CB -0.287 37.676 38.000 -0.061 0.000 1.054 117 I HN 0.216 8.426 8.210 -0.000 0.000 0.407 118 E N 0.939 121.069 120.200 -0.116 0.000 2.058 118 E HA -0.274 4.074 4.350 -0.002 0.000 0.194 118 E C 2.263 178.798 176.600 -0.108 0.000 0.997 118 E CA 1.467 57.814 56.400 -0.088 0.000 0.801 118 E CB -0.259 29.405 29.700 -0.060 0.000 0.746 118 E HN 0.465 8.825 8.360 -0.000 0.000 0.450 119 L N 0.554 121.683 121.223 -0.157 0.000 2.042 119 L HA -0.182 4.156 4.340 -0.002 0.000 0.210 119 L C 2.504 179.293 176.870 -0.134 0.000 1.076 119 L CA 1.688 56.440 54.840 -0.148 0.000 0.749 119 L CB -0.269 41.662 42.059 -0.214 0.000 0.893 119 L HN 0.133 8.363 8.230 -0.000 0.000 0.432 120 T N -1.222 113.227 114.554 -0.174 0.000 3.023 120 T HA -0.173 4.175 4.350 -0.002 0.000 0.266 120 T C 1.600 176.244 174.700 -0.094 0.000 1.093 120 T CA 1.165 63.183 62.100 -0.136 0.000 1.129 120 T CB -0.244 68.519 68.868 -0.175 0.000 0.899 120 T HN 0.498 8.738 8.240 -0.000 0.000 0.491 121 D N 0.422 120.768 120.400 -0.090 0.000 2.123 121 D HA -0.060 4.578 4.640 -0.002 0.000 0.200 121 D C 2.004 178.273 176.300 -0.052 0.000 0.976 121 D CA 0.957 54.918 54.000 -0.065 0.000 0.831 121 D CB 0.162 40.927 40.800 -0.059 0.000 0.974 121 D HN 0.344 8.714 8.370 -0.000 0.000 0.469 122 K N 0.406 120.774 120.400 -0.054 0.000 2.097 122 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 122 K C 1.840 178.418 176.600 -0.036 0.000 1.049 122 K CA 0.904 57.167 56.287 -0.041 0.000 0.933 122 K CB 0.110 32.586 32.500 -0.040 0.000 0.717 122 K HN 0.200 8.450 8.250 -0.000 0.000 0.442 123 E N -0.487 119.687 120.200 -0.043 0.000 2.489 123 E HA 0.039 4.387 4.350 -0.002 0.000 0.193 123 E C 0.535 177.115 176.600 -0.033 0.000 1.057 123 E CA 0.297 56.676 56.400 -0.034 0.000 0.866 123 E CB 0.488 30.168 29.700 -0.034 0.000 0.916 123 E HN 0.455 8.815 8.360 -0.000 0.000 0.500 124 G N 2.869 111.647 108.800 -0.037 0.000 2.160 124 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 124 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 124 G C -0.089 174.789 174.900 -0.036 0.000 1.008 124 G CA 0.394 45.473 45.100 -0.034 0.000 0.724 124 G HN 0.268 8.558 8.290 -0.000 0.000 0.514 125 D N 0.124 120.498 120.400 -0.044 0.000 2.563 125 D HA 0.302 4.940 4.640 -0.002 0.000 0.222 125 D C 1.531 177.799 176.300 -0.054 0.000 1.145 125 D CA -0.490 53.484 54.000 -0.045 0.000 1.001 125 D CB -0.541 40.232 40.800 -0.045 0.000 1.049 125 D HN 0.358 8.728 8.370 -0.000 0.000 0.515 126 N N 0.711 119.383 118.700 -0.048 0.000 2.149 126 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 126 N C 1.849 177.323 175.510 -0.061 0.000 1.019 126 N CA 0.925 53.944 53.050 -0.052 0.000 0.857 126 N CB 0.247 38.709 38.487 -0.042 0.000 0.997 126 N HN 0.170 8.550 8.380 -0.000 0.000 0.426 127 V N 0.423 120.303 119.914 -0.057 0.000 2.261 127 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 127 V C 2.088 178.129 176.094 -0.088 0.000 1.047 127 V CA 1.930 64.191 62.300 -0.066 0.000 1.015 127 V CB -0.855 30.938 31.823 -0.051 0.000 0.642 127 V HN 0.416 8.606 8.190 -0.000 0.000 0.446 128 T N -0.056 114.451 114.554 -0.079 0.000 2.788 128 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 128 T C 1.888 176.514 174.700 -0.124 0.000 1.044 128 T CA 1.563 63.609 62.100 -0.091 0.000 1.139 128 T CB -0.502 68.332 68.868 -0.056 0.000 0.867 128 T HN 0.517 8.757 8.240 -0.000 0.000 0.454 129 N N 1.104 119.738 118.700 -0.111 0.000 2.018 129 N HA -0.201 4.537 4.740 -0.002 0.000 0.196 129 N C 1.397 176.834 175.510 -0.122 0.000 1.043 129 N CA 1.876 54.858 53.050 -0.114 0.000 0.856 129 N CB -0.197 38.236 38.487 -0.089 0.000 1.042 129 N HN 0.216 8.596 8.380 -0.000 0.000 0.423 130 D N 0.706 121.036 120.400 -0.116 0.000 2.144 130 D HA -0.148 4.490 4.640 -0.002 0.000 0.199 130 D C 1.961 178.144 176.300 -0.196 0.000 0.984 130 D CA 0.578 54.504 54.000 -0.123 0.000 0.834 130 D CB -0.291 40.450 40.800 -0.098 0.000 0.955 130 D HN 0.411 8.781 8.370 -0.000 0.000 0.465 131 M N -0.168 119.275 119.600 -0.262 0.000 2.065 131 M HA -0.209 4.270 4.480 -0.002 0.000 0.259 131 M C 1.570 177.451 176.300 -0.699 0.000 1.069 131 M CA 1.276 56.281 55.300 -0.493 0.000 1.110 131 M CB 0.010 32.352 32.600 -0.430 0.000 1.328 131 M HN -0.016 8.274 8.290 -0.000 0.000 0.405 132 L N 0.745 121.726 121.223 -0.403 0.000 2.046 132 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 132 L C 2.284 179.134 176.870 -0.032 0.000 1.077 132 L CA 1.710 56.416 54.840 -0.224 0.000 0.747 132 L CB -1.158 40.804 42.059 -0.162 0.000 0.896 132 L HN 0.414 8.644 8.230 -0.000 0.000 0.432 133 I N -0.684 119.846 120.570 -0.067 0.000 2.163 133 I HA -0.357 3.812 4.170 -0.002 0.000 0.243 133 I C 2.583 178.712 176.117 0.021 0.000 1.085 133 I CA 1.373 62.673 61.300 -0.001 0.000 1.347 133 I CB -0.523 37.457 38.000 -0.033 0.000 1.044 133 I HN 0.230 8.440 8.210 -0.000 0.000 0.408 134 A N 0.826 123.602 122.820 -0.074 0.000 1.908 134 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 134 A C 2.070 179.748 177.584 0.157 0.000 1.181 134 A CA 1.636 53.657 52.037 -0.026 0.000 0.627 134 A CB -0.835 18.087 19.000 -0.130 0.000 0.818 134 A HN 0.332 8.482 8.150 -0.000 0.000 0.445 135 F N 0.080 120.101 119.950 0.118 0.000 2.146 135 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 135 F C 2.188 178.148 175.800 0.267 0.000 1.096 135 F CA 1.212 59.336 58.000 0.207 0.000 1.275 135 F CB -0.864 38.351 39.000 0.359 0.000 1.008 135 F HN 0.278 8.578 8.300 -0.000 0.000 0.480 136 K N 0.566 121.253 120.400 0.478 0.000 2.097 136 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 136 K C 2.247 178.977 176.600 0.217 0.000 1.049 136 K CA 1.201 57.690 56.287 0.337 0.000 0.933 136 K CB -0.262 32.411 32.500 0.290 0.000 0.717 136 K HN 0.121 8.371 8.250 -0.000 0.000 0.442 137 A N 0.513 123.437 122.820 0.173 0.000 1.917 137 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 137 A C 2.198 179.848 177.584 0.110 0.000 1.182 137 A CA 2.332 54.439 52.037 0.116 0.000 0.633 137 A CB -0.963 18.085 19.000 0.081 0.000 0.819 137 A HN 0.494 8.644 8.150 -0.000 0.000 0.448 138 S N -0.672 115.103 115.700 0.125 0.000 2.377 138 S HA -0.049 4.420 4.470 -0.002 0.000 0.223 138 S C 1.931 176.595 174.600 0.106 0.000 1.030 138 S CA 1.068 59.297 58.200 0.047 0.000 0.970 138 S CB -0.531 62.698 63.200 0.048 0.000 0.830 138 S HN 0.465 8.775 8.310 -0.000 0.000 0.473 139 I N 1.805 122.536 120.570 0.268 0.000 2.208 139 I HA -0.180 3.988 4.170 -0.002 0.000 0.245 139 I C 2.126 178.397 176.117 0.257 0.000 1.097 139 I CA 1.528 63.037 61.300 0.348 0.000 1.363 139 I CB -0.448 37.699 38.000 0.244 0.000 1.051 139 I HN 0.278 8.488 8.210 -0.000 0.000 0.413 140 D N 0.761 121.276 120.400 0.192 0.000 2.117 140 D HA -0.208 4.431 4.640 -0.002 0.000 0.197 140 D C 2.090 178.533 176.300 0.240 0.000 0.987 140 D CA 1.172 55.281 54.000 0.182 0.000 0.829 140 D CB -0.196 40.686 40.800 0.135 0.000 0.961 140 D HN 0.273 8.643 8.370 -0.000 0.000 0.460 141 K N -0.160 120.361 120.400 0.202 0.000 2.026 141 K HA -0.161 4.157 4.320 -0.002 0.000 0.208 141 K C 2.090 178.840 176.600 0.250 0.000 1.048 141 K CA 1.029 57.484 56.287 0.280 0.000 0.929 141 K CB 0.018 32.584 32.500 0.111 0.000 0.713 141 K HN 0.204 8.454 8.250 -0.000 0.000 0.439 142 H N 0.749 119.987 119.070 0.281 0.000 2.319 142 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 142 H C 2.272 177.815 175.328 0.359 0.000 1.092 142 H CA 1.690 57.940 56.048 0.337 0.000 1.302 142 H CB -0.358 29.641 29.762 0.395 0.000 1.373 142 H HN 0.234 8.514 8.280 -0.000 0.000 0.497 143 I N -0.158 120.651 120.570 0.399 0.000 2.163 143 I HA -0.307 3.861 4.170 -0.002 0.000 0.243 143 I C 2.704 179.006 176.117 0.308 0.000 1.085 143 I CA 1.497 62.978 61.300 0.302 0.000 1.347 143 I CB -0.351 37.776 38.000 0.211 0.000 1.044 143 I HN 0.299 8.509 8.210 -0.000 0.000 0.408 144 W N 1.988 123.380 121.300 0.154 0.000 2.317 144 W HA -0.282 4.377 4.660 -0.002 0.000 0.318 144 W C 2.333 178.920 176.519 0.113 0.000 1.227 144 W CA 1.709 59.120 57.345 0.110 0.000 1.269 144 W CB -0.638 28.864 29.460 0.070 0.000 1.155 144 W HN 0.016 8.196 8.180 -0.000 0.000 0.484 145 M N -0.814 118.442 119.600 -0.574 0.000 2.117 145 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 145 M C 2.152 178.211 176.300 -0.403 0.000 1.065 145 M CA 1.786 56.588 55.300 -0.829 0.000 1.114 145 M CB -1.001 31.132 32.600 -0.778 0.000 1.361 145 M HN -0.043 8.247 8.290 -0.000 0.000 0.408 146 F N 0.672 120.578 119.950 -0.074 0.000 2.259 146 F HA -0.092 4.434 4.527 -0.003 0.000 0.298 146 F C 2.461 178.327 175.800 0.110 0.000 1.088 146 F CA 1.051 59.063 58.000 0.020 0.000 1.358 146 F CB -0.359 38.642 39.000 0.001 0.000 1.040 146 F HN -0.040 8.260 8.300 -0.000 0.000 0.505 147 K N 0.325 120.868 120.400 0.239 0.000 2.057 147 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 147 K C 2.324 179.009 176.600 0.141 0.000 1.049 147 K CA 1.247 57.647 56.287 0.189 0.000 0.931 147 K CB -0.932 31.677 32.500 0.183 0.000 0.714 147 K HN 0.251 8.501 8.250 -0.000 0.000 0.440 148 A N 1.015 123.880 122.820 0.074 0.000 1.908 148 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 148 A C 2.099 179.710 177.584 0.045 0.000 1.181 148 A CA 1.396 53.456 52.037 0.039 0.000 0.627 148 A CB -0.800 18.164 19.000 -0.060 0.000 0.818 148 A HN 0.335 8.485 8.150 -0.000 0.000 0.445 149 F N 0.643 120.542 119.950 -0.085 0.000 2.091 149 F HA -0.176 4.349 4.527 -0.003 0.000 0.299 149 F C 1.682 177.490 175.800 0.014 0.000 1.103 149 F CA 1.939 59.909 58.000 -0.050 0.000 1.228 149 F CB -0.226 38.736 39.000 -0.064 0.000 0.984 149 F HN 0.133 8.433 8.300 -0.000 0.000 0.477 150 L N -0.029 121.265 121.223 0.119 0.000 2.610 150 L HA 0.139 4.477 4.340 -0.002 0.000 0.232 150 L C 1.763 178.614 176.870 -0.031 0.000 1.149 150 L CA 0.697 55.556 54.840 0.031 0.000 0.872 150 L CB -1.032 41.129 42.059 0.169 0.000 0.992 150 L HN 0.509 8.739 8.230 -0.000 0.000 0.447 151 G N 0.325 109.108 108.800 -0.028 0.000 2.143 151 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.249 151 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.249 151 G C 0.152 175.069 174.900 0.028 0.000 0.981 151 G CA 0.082 45.172 45.100 -0.016 0.000 0.665 151 G HN 0.382 8.672 8.290 -0.000 0.000 0.528 152 K N 0.066 120.501 120.400 0.059 0.000 2.166 152 K HA 0.803 5.121 4.320 -0.002 0.000 0.245 152 K C 0.720 177.383 176.600 0.106 0.000 0.967 152 K CA -0.239 56.093 56.287 0.075 0.000 0.863 152 K CB 1.676 34.223 32.500 0.078 0.000 1.107 152 K HN 0.508 8.758 8.250 -0.000 0.000 0.436 153 A N 1.870 124.750 122.820 0.101 0.000 2.406 153 A HA 0.194 4.513 4.320 -0.002 0.000 0.243 153 A C -1.749 175.923 177.584 0.146 0.000 1.082 153 A CA -0.991 51.120 52.037 0.123 0.000 0.786 153 A CB -0.279 18.773 19.000 0.086 0.000 1.029 153 A HN 0.523 8.673 8.150 -0.000 0.000 0.495 154 P HA -0.084 4.336 4.420 -0.000 0.000 0.217 154 P C 0.671 178.052 177.300 0.134 0.000 1.150 154 P CA 0.870 64.091 63.100 0.201 0.000 0.832 154 P CB 0.122 31.960 31.700 0.230 0.000 0.787 155 L N -1.491 119.791 121.223 0.098 0.000 2.700 155 L HA 0.248 4.586 4.340 -0.002 0.000 0.234 155 L C 1.050 177.956 176.870 0.059 0.000 1.156 155 L CA -0.010 54.873 54.840 0.071 0.000 0.946 155 L CB -1.359 40.733 42.059 0.055 0.000 1.216 155 L HN 0.052 8.282 8.230 -0.000 0.000 0.493 156 E N 0.000 120.240 120.200 0.066 0.000 2.725 156 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 156 E CA 0.000 56.432 56.400 0.054 0.000 0.976 156 E CB 0.000 29.735 29.700 0.058 0.000 0.812 156 E HN 0.000 8.360 8.360 -0.000 0.000 0.440