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 1l8i_1_J DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 11 A C 0.000 177.594 177.584 0.016 0.000 1.274 11 A CA 0.000 52.048 52.037 0.018 0.000 0.836 11 A CB 0.000 19.014 19.000 0.023 0.000 0.831 12 T N -2.199 112.364 114.554 0.014 0.000 3.321 12 T HA 0.136 4.488 4.350 0.005 0.000 0.251 12 T C 1.387 176.095 174.700 0.014 0.000 0.999 12 T CA 1.049 63.156 62.100 0.012 0.000 1.186 12 T CB -0.348 68.525 68.868 0.009 0.000 1.163 12 T HN 0.280 8.520 8.240 0.000 0.000 0.399 13 N N 1.726 120.433 118.700 0.012 0.000 2.047 13 N HA 0.202 4.945 4.740 0.005 0.000 0.193 13 N C 0.142 175.661 175.510 0.016 0.000 1.055 13 N CA 0.481 53.538 53.050 0.011 0.000 0.847 13 N CB -0.802 37.689 38.487 0.007 0.000 1.038 13 N HN 0.316 8.696 8.380 0.000 0.000 0.427 14 L N 2.008 123.241 121.223 0.015 0.000 3.127 14 L HA -0.185 4.158 4.340 0.005 0.000 0.373 14 L C 0.175 177.065 176.870 0.035 0.000 1.223 14 L CA 0.200 55.052 54.840 0.019 0.000 0.806 14 L CB -0.327 41.744 42.059 0.020 0.000 1.070 14 L HN 0.260 8.490 8.230 0.000 0.000 0.630 15 L N 2.554 123.797 121.223 0.032 0.000 2.400 15 L HA 0.350 4.692 4.340 0.005 0.000 0.264 15 L C -0.069 176.854 176.870 0.088 0.000 1.061 15 L CA -0.391 54.483 54.840 0.057 0.000 0.799 15 L CB 1.145 43.224 42.059 0.034 0.000 1.240 15 L HN 0.494 8.724 8.230 0.000 0.000 0.461 16 Y N 0.409 120.707 120.300 -0.003 0.000 2.346 16 Y HA 0.301 4.854 4.550 0.005 0.000 0.330 16 Y C 0.108 176.006 175.900 -0.004 0.000 1.178 16 Y CA 0.434 58.532 58.100 -0.004 0.000 1.331 16 Y CB 1.084 39.542 38.460 -0.003 0.000 1.253 16 Y HN 0.591 8.871 8.280 0.000 0.000 0.529 17 T N 6.061 120.028 114.554 -0.978 0.000 3.291 17 T HA 0.251 4.604 4.350 0.005 0.000 0.344 17 T C 0.072 174.305 174.700 -0.778 0.000 1.293 17 T CA -0.802 60.825 62.100 -0.788 0.000 1.108 17 T CB 0.947 69.623 68.868 -0.319 0.000 1.231 17 T HN 0.864 9.104 8.240 0.000 0.000 0.474 18 R N 2.234 122.384 120.500 -0.584 0.000 2.377 18 R HA 0.019 4.361 4.340 0.005 0.000 0.207 18 R C 0.941 177.151 176.300 -0.151 0.000 1.075 18 R CA 0.114 56.055 56.100 -0.264 0.000 1.035 18 R CB -0.112 30.116 30.300 -0.120 0.000 0.857 18 R HN 0.417 8.687 8.270 0.000 0.000 0.475 19 N N 2.868 121.465 118.700 -0.171 0.000 2.427 19 N HA -0.081 4.662 4.740 0.005 0.000 0.269 19 N C -0.746 174.721 175.510 -0.072 0.000 1.235 19 N CA 0.241 53.231 53.050 -0.101 0.000 0.934 19 N CB 0.660 39.087 38.487 -0.100 0.000 1.121 19 N HN 0.127 8.507 8.380 0.000 0.000 0.480 20 D N 3.172 123.547 120.400 -0.042 0.000 2.845 20 D HA 0.069 4.711 4.640 0.005 0.000 0.235 20 D C -0.390 175.900 176.300 -0.017 0.000 1.158 20 D CA -0.357 53.631 54.000 -0.021 0.000 0.990 20 D CB -0.153 40.643 40.800 -0.007 0.000 1.094 20 D HN -0.039 8.331 8.370 0.000 0.000 0.486 21 V N 1.463 121.364 119.914 -0.021 0.000 2.427 21 V HA 0.245 4.368 4.120 0.005 0.000 0.286 21 V C 0.623 176.711 176.094 -0.010 0.000 1.034 21 V CA -1.051 61.239 62.300 -0.017 0.000 0.893 21 V CB 1.426 33.235 31.823 -0.023 0.000 0.982 21 V HN 0.576 8.766 8.190 0.000 0.000 0.452 22 S N 2.968 118.664 115.700 -0.006 0.000 2.702 22 S HA -0.079 4.394 4.470 0.005 0.000 0.314 22 S C 0.886 175.485 174.600 -0.001 0.000 1.244 22 S CA -0.216 57.983 58.200 -0.001 0.000 1.058 22 S CB 0.200 63.398 63.200 -0.002 0.000 0.783 22 S HN 0.744 9.054 8.310 0.000 0.000 0.503 23 D N 2.790 123.193 120.400 0.005 0.000 2.149 23 D HA -0.168 4.475 4.640 0.005 0.000 0.194 23 D C 2.076 178.378 176.300 0.002 0.000 1.001 23 D CA 1.822 55.826 54.000 0.007 0.000 0.849 23 D CB -0.615 40.193 40.800 0.013 0.000 0.939 23 D HN 0.707 9.077 8.370 0.000 0.000 0.449 24 S N 0.235 115.936 115.700 0.001 0.000 2.359 24 S HA -0.262 4.211 4.470 0.005 0.000 0.223 24 S C 1.901 176.498 174.600 -0.004 0.000 1.039 24 S CA 1.921 60.120 58.200 -0.001 0.000 1.042 24 S CB -0.076 63.123 63.200 -0.001 0.000 0.915 24 S HN 0.081 8.391 8.310 0.000 0.000 0.439 25 E N 0.879 121.075 120.200 -0.006 0.000 2.047 25 E HA -0.034 4.318 4.350 0.005 0.000 0.191 25 E C 2.138 178.731 176.600 -0.012 0.000 0.987 25 E CA 1.313 57.707 56.400 -0.010 0.000 0.799 25 E CB -0.186 29.507 29.700 -0.011 0.000 0.752 25 E HN 0.561 8.921 8.360 0.000 0.000 0.449 26 K N 0.421 120.814 120.400 -0.012 0.000 2.000 26 K HA -0.236 4.086 4.320 0.005 0.000 0.218 26 K C 2.201 178.794 176.600 -0.013 0.000 1.053 26 K CA 2.015 58.293 56.287 -0.015 0.000 0.946 26 K CB -0.274 32.218 32.500 -0.013 0.000 0.723 26 K HN 0.025 8.275 8.250 0.000 0.000 0.446 27 K N 0.326 120.722 120.400 -0.008 0.000 2.089 27 K HA -0.213 4.110 4.320 0.005 0.000 0.210 27 K C 2.247 178.841 176.600 -0.009 0.000 1.048 27 K CA 1.490 57.774 56.287 -0.006 0.000 0.926 27 K CB -0.254 32.244 32.500 -0.002 0.000 0.714 27 K HN 0.237 8.487 8.250 0.000 0.000 0.448 28 A N 0.835 123.649 122.820 -0.010 0.000 1.858 28 A HA -0.170 4.153 4.320 0.005 0.000 0.216 28 A C 2.297 179.872 177.584 -0.015 0.000 1.190 28 A CA 2.145 54.175 52.037 -0.011 0.000 0.617 28 A CB -1.009 17.985 19.000 -0.011 0.000 0.827 28 A HN 0.265 8.415 8.150 0.000 0.000 0.443 29 T N -0.214 114.329 114.554 -0.018 0.000 2.708 29 T HA -0.118 4.235 4.350 0.005 0.000 0.266 29 T C 1.864 176.548 174.700 -0.026 0.000 1.037 29 T CA 1.583 63.669 62.100 -0.024 0.000 1.146 29 T CB -0.518 68.334 68.868 -0.027 0.000 0.865 29 T HN 0.129 8.369 8.240 0.000 0.000 0.435 30 V N 1.724 121.624 119.914 -0.023 0.000 2.546 30 V HA -0.159 3.963 4.120 0.005 0.000 0.254 30 V C 2.623 178.705 176.094 -0.020 0.000 1.076 30 V CA 1.615 63.901 62.300 -0.023 0.000 1.087 30 V CB -0.509 31.303 31.823 -0.017 0.000 0.674 30 V HN 0.458 8.648 8.190 0.000 0.000 0.470 31 E N -0.139 120.051 120.200 -0.016 0.000 2.086 31 E HA -0.124 4.229 4.350 0.005 0.000 0.190 31 E C 2.111 178.701 176.600 -0.016 0.000 0.975 31 E CA 0.774 57.166 56.400 -0.013 0.000 0.813 31 E CB -0.067 29.628 29.700 -0.009 0.000 0.768 31 E HN 0.474 8.834 8.360 0.000 0.000 0.457 32 L N 1.149 122.360 121.223 -0.020 0.000 2.046 32 L HA -0.132 4.211 4.340 0.005 0.000 0.208 32 L C 2.279 179.128 176.870 -0.035 0.000 1.077 32 L CA 1.449 56.275 54.840 -0.024 0.000 0.747 32 L CB -0.720 41.323 42.059 -0.026 0.000 0.896 32 L HN 0.112 8.342 8.230 0.000 0.000 0.432 33 L N -0.587 120.609 121.223 -0.045 0.000 1.988 33 L HA -0.213 4.129 4.340 0.005 0.000 0.207 33 L C 2.406 179.241 176.870 -0.058 0.000 1.071 33 L CA 1.437 56.238 54.840 -0.066 0.000 0.744 33 L CB -0.897 41.123 42.059 -0.066 0.000 0.893 33 L HN 0.331 8.561 8.230 0.000 0.000 0.433 34 N N 0.126 118.804 118.700 -0.037 0.000 2.184 34 N HA -0.250 4.492 4.740 0.005 0.000 0.190 34 N C 1.899 177.403 175.510 -0.010 0.000 1.011 34 N CA 1.338 54.374 53.050 -0.022 0.000 0.867 34 N CB -0.284 38.196 38.487 -0.012 0.000 0.993 34 N HN 0.273 8.653 8.380 0.000 0.000 0.433 35 R N 0.692 121.186 120.500 -0.009 0.000 2.081 35 R HA -0.074 4.268 4.340 0.005 0.000 0.235 35 R C 1.977 178.292 176.300 0.025 0.000 1.131 35 R CA 1.192 57.297 56.100 0.008 0.000 0.960 35 R CB 0.124 30.426 30.300 0.005 0.000 0.856 35 R HN 0.224 8.494 8.270 0.000 0.000 0.436 36 Q N -0.149 119.651 119.800 0.000 0.000 2.049 36 Q HA -0.093 4.249 4.340 0.005 0.000 0.198 36 Q C 2.275 178.295 176.000 0.032 0.000 0.971 36 Q CA 1.305 57.119 55.803 0.018 0.000 0.833 36 Q CB -0.341 28.312 28.738 -0.140 0.000 0.896 36 Q HN 0.229 8.499 8.270 0.000 0.000 0.434 37 V N 1.765 121.647 119.914 -0.053 0.000 2.278 37 V HA -0.296 3.826 4.120 0.005 0.000 0.251 37 V C 2.386 178.525 176.094 0.075 0.000 1.062 37 V CA 1.775 64.063 62.300 -0.019 0.000 1.038 37 V CB -0.674 31.131 31.823 -0.030 0.000 0.646 37 V HN 0.275 8.465 8.190 0.000 0.000 0.447 38 I N -0.624 119.983 120.570 0.062 0.000 2.142 38 I HA -0.336 3.837 4.170 0.005 0.000 0.240 38 I C 2.675 178.847 176.117 0.091 0.000 1.078 38 I CA 2.097 63.435 61.300 0.064 0.000 1.343 38 I CB -0.491 37.535 38.000 0.043 0.000 1.046 38 I HN 0.372 8.582 8.210 0.000 0.000 0.405 39 Q N 0.528 120.401 119.800 0.121 0.000 2.112 39 Q HA -0.238 4.105 4.340 0.005 0.000 0.206 39 Q C 2.238 178.303 176.000 0.109 0.000 0.987 39 Q CA 2.076 57.946 55.803 0.112 0.000 0.858 39 Q CB -0.057 28.773 28.738 0.152 0.000 0.905 39 Q HN 0.336 8.606 8.270 0.000 0.000 0.420 40 F N 0.322 120.243 119.950 -0.048 0.000 2.098 40 F HA -0.125 4.404 4.527 0.004 0.000 0.294 40 F C 2.142 177.918 175.800 -0.040 0.000 1.107 40 F CA 0.898 58.868 58.000 -0.051 0.000 1.234 40 F CB -0.467 38.521 39.000 -0.020 0.000 1.002 40 F HN 0.075 8.375 8.300 0.000 0.000 0.472 41 I N 0.010 120.688 120.570 0.180 0.000 2.185 41 I HA -0.356 3.817 4.170 0.005 0.000 0.246 41 I C 2.143 178.282 176.117 0.038 0.000 1.088 41 I CA 1.977 63.331 61.300 0.091 0.000 1.347 41 I CB -0.444 37.598 38.000 0.070 0.000 1.041 41 I HN 0.136 8.346 8.210 0.000 0.000 0.415 42 D N 0.705 121.121 120.400 0.026 0.000 2.149 42 D HA -0.134 4.508 4.640 0.005 0.000 0.201 42 D C 2.264 178.532 176.300 -0.053 0.000 0.972 42 D CA 0.794 54.793 54.000 -0.002 0.000 0.835 42 D CB 0.005 40.810 40.800 0.009 0.000 0.966 42 D HN 0.200 8.570 8.370 0.000 0.000 0.476 43 L N 0.354 121.507 121.223 -0.117 0.000 2.083 43 L HA -0.187 4.155 4.340 0.005 0.000 0.209 43 L C 2.311 179.074 176.870 -0.179 0.000 1.083 43 L CA 1.777 56.474 54.840 -0.238 0.000 0.752 43 L CB -0.540 41.228 42.059 -0.485 0.000 0.899 43 L HN 0.208 8.438 8.230 0.000 0.000 0.433 44 S N -0.177 115.457 115.700 -0.109 0.000 2.355 44 S HA -0.211 4.262 4.470 0.005 0.000 0.222 44 S C 1.965 176.504 174.600 -0.102 0.000 1.031 44 S CA 1.024 59.182 58.200 -0.070 0.000 0.993 44 S CB -0.844 62.347 63.200 -0.015 0.000 0.859 44 S HN 0.434 8.744 8.310 0.000 0.000 0.453 45 L N 0.882 122.061 121.223 -0.073 0.000 2.042 45 L HA -0.080 4.263 4.340 0.005 0.000 0.210 45 L C 2.667 179.461 176.870 -0.127 0.000 1.076 45 L CA 1.472 56.270 54.840 -0.071 0.000 0.749 45 L CB -0.689 41.367 42.059 -0.006 0.000 0.893 45 L HN 0.334 8.564 8.230 0.000 0.000 0.432 46 I N -0.814 119.676 120.570 -0.132 0.000 2.252 46 I HA -0.250 3.923 4.170 0.005 0.000 0.245 46 I C 2.512 178.446 176.117 -0.305 0.000 1.102 46 I CA 1.363 62.524 61.300 -0.233 0.000 1.385 46 I CB -0.541 37.367 38.000 -0.153 0.000 1.064 46 I HN 0.246 8.456 8.210 0.000 0.000 0.414 47 T N 0.679 115.131 114.554 -0.170 0.000 2.684 47 T HA -0.188 4.165 4.350 0.005 0.000 0.267 47 T C 2.002 176.532 174.700 -0.283 0.000 1.036 47 T CA 1.203 63.232 62.100 -0.117 0.000 1.148 47 T CB -0.133 68.731 68.868 -0.006 0.000 0.863 47 T HN 0.137 8.377 8.240 0.000 0.000 0.436 48 K N 0.853 120.996 120.400 -0.428 0.000 2.147 48 K HA 0.002 4.324 4.320 0.005 0.000 0.205 48 K C 2.513 178.659 176.600 -0.758 0.000 1.049 48 K CA 0.828 56.629 56.287 -0.811 0.000 0.936 48 K CB -0.321 31.532 32.500 -1.079 0.000 0.722 48 K HN 0.305 8.555 8.250 0.000 0.000 0.446 49 Q N 0.252 119.825 119.800 -0.378 0.000 2.030 49 Q HA -0.102 4.241 4.340 0.005 0.000 0.204 49 Q C 2.053 178.038 176.000 -0.024 0.000 0.986 49 Q CA 1.853 57.620 55.803 -0.060 0.000 0.843 49 Q CB -0.305 28.351 28.738 -0.135 0.000 0.904 49 Q HN 0.274 8.544 8.270 0.000 0.000 0.420 50 A N -0.022 122.675 122.820 -0.205 0.000 1.877 50 A HA -0.253 4.070 4.320 0.005 0.000 0.216 50 A C 1.935 179.411 177.584 -0.181 0.000 1.186 50 A CA 2.075 54.026 52.037 -0.142 0.000 0.620 50 A CB -1.079 17.918 19.000 -0.004 0.000 0.822 50 A HN 0.616 8.766 8.150 0.000 0.000 0.443 51 H N -1.521 117.402 119.070 -0.245 0.000 2.267 51 H HA -0.251 4.308 4.556 0.004 0.000 0.291 51 H C 1.867 177.255 175.328 0.101 0.000 1.094 51 H CA 2.696 58.608 56.048 -0.226 0.000 1.227 51 H CB -0.343 29.110 29.762 -0.516 0.000 1.351 51 H HN 0.610 8.890 8.280 0.000 0.000 0.483 52 W N 0.759 122.018 121.300 -0.068 0.000 2.379 52 W HA -0.038 4.624 4.660 0.004 0.000 0.307 52 W C 1.490 178.014 176.519 0.008 0.000 1.200 52 W CA 0.946 58.265 57.345 -0.043 0.000 1.297 52 W CB -0.829 28.664 29.460 0.054 0.000 1.140 52 W HN 0.356 8.536 8.180 0.000 0.000 0.507 53 N N 0.481 119.343 118.700 0.270 0.000 2.362 53 N HA 0.041 4.783 4.740 0.005 0.000 0.204 53 N C 0.422 176.005 175.510 0.123 0.000 1.166 53 N CA 0.312 53.494 53.050 0.221 0.000 0.831 53 N CB -0.217 38.481 38.487 0.351 0.000 1.008 53 N HN 0.245 8.625 8.380 0.000 0.000 0.472 54 M N -0.535 119.069 119.600 0.006 0.000 2.444 54 M HA 0.547 5.030 4.480 0.005 0.000 0.319 54 M C -0.370 175.972 176.300 0.069 0.000 1.183 54 M CA -0.398 54.928 55.300 0.044 0.000 1.032 54 M CB 1.641 34.246 32.600 0.008 0.000 1.569 54 M HN -0.250 8.040 8.290 0.000 0.000 0.468 55 R N -0.029 120.519 120.500 0.079 0.000 2.692 55 R HA 0.831 5.174 4.340 0.005 0.000 0.269 55 R C -0.781 175.538 176.300 0.031 0.000 1.030 55 R CA -0.249 55.785 56.100 -0.111 0.000 0.882 55 R CB 2.317 32.528 30.300 -0.148 0.000 1.250 55 R HN 1.199 9.469 8.270 0.000 0.000 0.465 56 G N 0.362 109.159 108.800 -0.006 0.000 2.373 56 G HA2 0.249 4.212 3.960 0.005 0.000 0.634 56 G HA3 0.249 4.212 3.960 0.005 0.000 0.634 56 G C -1.084 173.872 174.900 0.093 0.000 1.267 56 G CA -0.591 44.538 45.100 0.048 0.000 1.008 56 G HN 0.775 9.065 8.290 0.000 0.000 0.497 57 A N -0.360 122.502 122.820 0.071 0.000 2.561 57 A HA 0.507 4.830 4.320 0.005 0.000 0.234 57 A C 1.396 179.027 177.584 0.079 0.000 1.055 57 A CA 1.661 53.737 52.037 0.064 0.000 0.756 57 A CB -0.404 18.619 19.000 0.039 0.000 0.986 57 A HN 2.353 10.503 8.150 0.000 0.000 0.505 58 N N 0.098 118.833 118.700 0.058 0.000 2.714 58 N HA -0.249 4.494 4.740 0.005 0.000 0.250 58 N C 0.514 176.044 175.510 0.032 0.000 1.117 58 N CA 0.842 53.904 53.050 0.020 0.000 0.719 58 N CB -1.079 37.402 38.487 -0.011 0.000 1.081 58 N HN 0.790 9.170 8.380 0.000 0.000 0.557 59 F N 0.941 120.874 119.950 -0.028 0.000 2.010 59 F HA -0.233 4.298 4.527 0.005 0.000 0.296 59 F C 2.215 178.003 175.800 -0.019 0.000 1.146 59 F CA 2.003 59.985 58.000 -0.029 0.000 1.181 59 F CB -0.540 38.426 39.000 -0.056 0.000 0.965 59 F HN 0.184 8.484 8.300 0.000 0.000 0.480 60 I N 1.420 121.635 120.570 -0.592 0.000 2.087 60 I HA -0.322 3.851 4.170 0.005 0.000 0.240 60 I C 2.490 178.379 176.117 -0.380 0.000 1.054 60 I CA 1.948 62.865 61.300 -0.638 0.000 1.311 60 I CB -1.324 36.566 38.000 -0.184 0.000 1.024 60 I HN 0.347 8.557 8.210 0.000 0.000 0.402 61 A N -0.566 122.114 122.820 -0.234 0.000 1.917 61 A HA -0.195 4.128 4.320 0.005 0.000 0.219 61 A C 2.381 179.820 177.584 -0.242 0.000 1.182 61 A CA 2.499 54.414 52.037 -0.203 0.000 0.633 61 A CB -1.326 17.575 19.000 -0.165 0.000 0.819 61 A HN 0.385 8.535 8.150 0.000 0.000 0.448 62 V N -0.383 119.388 119.914 -0.237 0.000 2.283 62 V HA -0.256 3.867 4.120 0.005 0.000 0.243 62 V C 2.474 178.421 176.094 -0.244 0.000 1.039 62 V CA 2.003 64.171 62.300 -0.221 0.000 1.016 62 V CB -1.076 30.669 31.823 -0.129 0.000 0.650 62 V HN 0.813 9.003 8.190 0.000 0.000 0.449 63 H N 0.825 119.637 119.070 -0.431 0.000 2.292 63 H HA -0.253 4.305 4.556 0.004 0.000 0.292 63 H C 2.317 177.543 175.328 -0.170 0.000 1.100 63 H CA 2.612 58.430 56.048 -0.383 0.000 1.238 63 H CB 0.087 29.285 29.762 -0.940 0.000 1.355 63 H HN 0.573 8.853 8.280 0.000 0.000 0.484 64 E N 0.135 120.202 120.200 -0.222 0.000 2.072 64 E HA -0.158 4.195 4.350 0.005 0.000 0.190 64 E C 2.568 178.947 176.600 -0.368 0.000 0.982 64 E CA 0.801 57.054 56.400 -0.245 0.000 0.803 64 E CB -0.128 29.480 29.700 -0.153 0.000 0.755 64 E HN 0.485 8.845 8.360 0.000 0.000 0.453 65 M N 0.928 120.286 119.600 -0.405 0.000 2.082 65 M HA -0.218 4.265 4.480 0.005 0.000 0.258 65 M C 1.818 177.541 176.300 -0.963 0.000 1.069 65 M CA 1.375 56.316 55.300 -0.599 0.000 1.102 65 M CB 0.032 32.310 32.600 -0.536 0.000 1.336 65 M HN 0.106 8.396 8.290 0.000 0.000 0.404 66 L N 0.563 121.346 121.223 -0.733 0.000 2.042 66 L HA -0.263 4.080 4.340 0.005 0.000 0.210 66 L C 2.194 178.689 176.870 -0.625 0.000 1.076 66 L CA 1.894 56.338 54.840 -0.661 0.000 0.749 66 L CB -1.982 39.874 42.059 -0.338 0.000 0.893 66 L HN 0.389 8.619 8.230 0.000 0.000 0.432 67 D N -0.258 119.759 120.400 -0.640 0.000 2.104 67 D HA -0.159 4.484 4.640 0.005 0.000 0.194 67 D C 2.103 178.161 176.300 -0.404 0.000 0.994 67 D CA 1.480 55.140 54.000 -0.568 0.000 0.830 67 D CB -0.087 40.403 40.800 -0.516 0.000 0.959 67 D HN 0.366 8.736 8.370 0.000 0.000 0.452 68 G N 0.317 108.844 108.800 -0.456 0.000 2.529 68 G HA2 -0.295 3.668 3.960 0.005 0.000 0.219 68 G HA3 -0.295 3.668 3.960 0.005 0.000 0.219 68 G C 1.463 176.217 174.900 -0.243 0.000 1.177 68 G CA 0.751 45.646 45.100 -0.341 0.000 0.773 68 G HN 0.181 8.471 8.290 0.000 0.000 0.573 69 F N 0.839 120.519 119.950 -0.450 0.000 2.069 69 F HA 0.007 4.536 4.527 0.004 0.000 0.298 69 F C 2.653 178.356 175.800 -0.162 0.000 1.113 69 F CA 1.039 58.684 58.000 -0.592 0.000 1.214 69 F CB -1.181 37.451 39.000 -0.614 0.000 0.978 69 F HN 0.082 8.382 8.300 0.000 0.000 0.474 70 R N 0.101 120.609 120.500 0.013 0.000 2.113 70 R HA -0.201 4.142 4.340 0.005 0.000 0.244 70 R C 2.106 178.420 176.300 0.023 0.000 1.142 70 R CA 2.309 58.402 56.100 -0.011 0.000 0.953 70 R CB -0.643 29.564 30.300 -0.154 0.000 0.860 70 R HN 0.259 8.529 8.270 0.000 0.000 0.438 71 T N 0.490 115.037 114.554 -0.012 0.000 2.652 71 T HA -0.165 4.188 4.350 0.005 0.000 0.267 71 T C 1.802 176.543 174.700 0.068 0.000 1.039 71 T CA 1.635 63.740 62.100 0.008 0.000 1.153 71 T CB -0.383 68.474 68.868 -0.019 0.000 0.863 71 T HN 0.512 8.752 8.240 0.000 0.000 0.428 72 A N 1.116 124.028 122.820 0.153 0.000 1.902 72 A HA -0.035 4.288 4.320 0.005 0.000 0.217 72 A C 2.212 179.950 177.584 0.257 0.000 1.181 72 A CA 1.202 53.366 52.037 0.211 0.000 0.623 72 A CB -0.834 18.487 19.000 0.535 0.000 0.818 72 A HN 0.332 8.482 8.150 0.000 0.000 0.443 73 L N -0.048 121.397 121.223 0.370 0.000 1.990 73 L HA -0.188 4.155 4.340 0.005 0.000 0.213 73 L C 2.439 179.495 176.870 0.309 0.000 1.072 73 L CA 1.763 56.845 54.840 0.403 0.000 0.755 73 L CB -0.796 41.414 42.059 0.251 0.000 0.889 73 L HN 0.439 8.669 8.230 0.000 0.000 0.432 74 I N -1.813 118.854 120.570 0.163 0.000 2.286 74 I HA -0.373 3.800 4.170 0.005 0.000 0.248 74 I C 2.786 178.935 176.117 0.053 0.000 1.115 74 I CA 1.118 62.476 61.300 0.097 0.000 1.392 74 I CB -0.492 37.537 38.000 0.048 0.000 1.065 74 I HN 0.459 8.669 8.210 0.000 0.000 0.418 75 C N 0.938 120.241 119.300 0.005 0.000 2.436 75 C HA -0.208 4.255 4.460 0.005 0.000 0.277 75 C C 2.953 177.887 174.990 -0.092 0.000 1.241 75 C CA 1.202 60.169 59.018 -0.084 0.000 1.721 75 C CB -1.130 26.503 27.740 -0.178 0.000 2.043 75 C HN 0.468 8.698 8.230 0.000 0.000 0.472 76 H N 0.414 119.513 119.070 0.049 0.000 2.270 76 H HA -0.118 4.440 4.556 0.004 0.000 0.299 76 H C 2.324 177.570 175.328 -0.136 0.000 1.077 76 H CA 1.997 58.024 56.048 -0.035 0.000 1.294 76 H CB -1.197 28.577 29.762 0.019 0.000 1.371 76 H HN 0.583 8.863 8.280 0.000 0.000 0.491 77 L N 0.563 121.814 121.223 0.046 0.000 1.976 77 L HA -0.309 4.034 4.340 0.005 0.000 0.223 77 L C 2.621 179.461 176.870 -0.051 0.000 1.081 77 L CA 2.186 56.997 54.840 -0.049 0.000 0.784 77 L CB -0.585 41.539 42.059 0.109 0.000 0.896 77 L HN 0.268 8.498 8.230 0.000 0.000 0.438 78 A N -1.315 121.498 122.820 -0.011 0.000 1.940 78 A HA -0.212 4.111 4.320 0.005 0.000 0.219 78 A C 2.185 179.749 177.584 -0.033 0.000 1.176 78 A CA 2.297 54.322 52.037 -0.019 0.000 0.631 78 A CB -1.097 17.897 19.000 -0.010 0.000 0.814 78 A HN 0.623 8.773 8.150 0.000 0.000 0.446 79 T N 0.187 114.720 114.554 -0.035 0.000 2.708 79 T HA -0.166 4.186 4.350 0.005 0.000 0.266 79 T C 1.959 176.628 174.700 -0.052 0.000 1.037 79 T CA 1.834 63.913 62.100 -0.035 0.000 1.146 79 T CB -0.327 68.532 68.868 -0.015 0.000 0.865 79 T HN 0.491 8.731 8.240 0.000 0.000 0.435 80 M N 1.009 120.558 119.600 -0.086 0.000 2.067 80 M HA -0.055 4.428 4.480 0.005 0.000 0.260 80 M C 2.911 179.162 176.300 -0.081 0.000 1.069 80 M CA 1.711 56.944 55.300 -0.112 0.000 1.117 80 M CB -0.620 31.861 32.600 -0.198 0.000 1.334 80 M HN 0.299 8.589 8.290 0.000 0.000 0.407 81 A N 0.515 123.292 122.820 -0.071 0.000 1.892 81 A HA -0.223 4.099 4.320 0.005 0.000 0.218 81 A C 1.944 179.506 177.584 -0.038 0.000 1.188 81 A CA 2.075 54.084 52.037 -0.047 0.000 0.631 81 A CB -0.879 18.101 19.000 -0.033 0.000 0.822 81 A HN 0.576 8.726 8.150 0.000 0.000 0.447 82 E N -1.177 119.001 120.200 -0.036 0.000 2.085 82 E HA -0.248 4.105 4.350 0.005 0.000 0.194 82 E C 2.306 178.886 176.600 -0.034 0.000 0.994 82 E CA 1.319 57.701 56.400 -0.031 0.000 0.801 82 E CB -0.149 29.534 29.700 -0.028 0.000 0.743 82 E HN 0.476 8.836 8.360 0.000 0.000 0.453 83 R N 1.240 121.716 120.500 -0.040 0.000 2.073 83 R HA -0.115 4.228 4.340 0.005 0.000 0.234 83 R C 2.021 178.298 176.300 -0.039 0.000 1.134 83 R CA 1.755 57.831 56.100 -0.041 0.000 0.952 83 R CB -0.802 29.470 30.300 -0.046 0.000 0.850 83 R HN 0.150 8.421 8.270 0.000 0.000 0.433 84 A N -0.276 122.520 122.820 -0.040 0.000 1.883 84 A HA -0.128 4.195 4.320 0.005 0.000 0.217 84 A C 2.364 179.930 177.584 -0.030 0.000 1.186 84 A CA 1.957 53.973 52.037 -0.035 0.000 0.624 84 A CB -0.869 18.110 19.000 -0.034 0.000 0.822 84 A HN 0.192 8.342 8.150 0.000 0.000 0.444 85 V N -0.070 119.827 119.914 -0.028 0.000 2.407 85 V HA -0.314 3.809 4.120 0.005 0.000 0.248 85 V C 2.592 178.667 176.094 -0.032 0.000 1.055 85 V CA 2.217 64.502 62.300 -0.025 0.000 1.049 85 V CB -0.947 30.863 31.823 -0.021 0.000 0.662 85 V HN 0.648 8.838 8.190 0.000 0.000 0.455 86 Q N -0.354 119.425 119.800 -0.036 0.000 2.170 86 Q HA -0.092 4.250 4.340 0.005 0.000 0.203 86 Q C 1.885 177.855 176.000 -0.050 0.000 0.976 86 Q CA 1.238 57.015 55.803 -0.043 0.000 0.858 86 Q CB -0.157 28.556 28.738 -0.041 0.000 0.907 86 Q HN 0.537 8.807 8.270 0.000 0.000 0.433 87 L N -0.584 120.614 121.223 -0.043 0.000 2.645 87 L HA 0.146 4.489 4.340 0.005 0.000 0.235 87 L C 0.949 177.797 176.870 -0.038 0.000 1.150 87 L CA 0.353 55.168 54.840 -0.042 0.000 0.911 87 L CB -0.159 41.879 42.059 -0.034 0.000 1.077 87 L HN 0.440 8.670 8.230 0.000 0.000 0.438 88 G N -0.476 108.301 108.800 -0.038 0.000 2.176 88 G HA2 -0.224 3.739 3.960 0.005 0.000 0.253 88 G HA3 -0.224 3.739 3.960 0.005 0.000 0.253 88 G C 0.562 175.454 174.900 -0.013 0.000 0.979 88 G CA -0.125 44.959 45.100 -0.026 0.000 0.641 88 G HN 0.515 8.805 8.290 0.000 0.000 0.530 89 G N -1.317 107.474 108.800 -0.016 0.000 2.510 89 G HA2 0.617 4.579 3.960 0.005 0.000 0.280 89 G HA3 0.617 4.579 3.960 0.005 0.000 0.280 89 G C -0.442 174.453 174.900 -0.008 0.000 1.386 89 G CA 0.111 45.204 45.100 -0.011 0.000 1.047 89 G HN 1.011 9.301 8.290 0.000 0.000 0.527 90 V N 0.562 120.472 119.914 -0.007 0.000 2.447 90 V HA 0.565 4.688 4.120 0.005 0.000 0.292 90 V C 0.487 176.577 176.094 -0.006 0.000 1.021 90 V CA -0.804 61.493 62.300 -0.004 0.000 0.850 90 V CB 0.929 32.752 31.823 0.000 0.000 1.005 90 V HN 1.055 9.245 8.190 0.000 0.000 0.426 91 A N 6.581 129.396 122.820 -0.008 0.000 2.488 91 A HA 0.612 4.935 4.320 0.005 0.000 0.249 91 A C -0.348 177.234 177.584 -0.003 0.000 1.083 91 A CA 0.165 52.196 52.037 -0.010 0.000 0.768 91 A CB -0.013 18.979 19.000 -0.012 0.000 1.017 91 A HN 0.811 8.961 8.150 0.000 0.000 0.496 92 L N 3.149 124.371 121.223 -0.001 0.000 2.294 92 L HA 0.588 4.930 4.340 0.005 0.000 0.283 92 L C 0.932 177.808 176.870 0.010 0.000 1.015 92 L CA -0.093 54.750 54.840 0.005 0.000 0.831 92 L CB 1.804 43.867 42.059 0.006 0.000 1.217 92 L HN 0.878 9.108 8.230 0.000 0.000 0.420 93 G N 0.665 109.473 108.800 0.014 0.000 4.658 93 G HA2 0.098 4.060 3.960 0.005 0.000 0.279 93 G HA3 0.098 4.060 3.960 0.005 0.000 0.279 93 G C 0.236 175.150 174.900 0.023 0.000 0.997 93 G CA -0.055 45.057 45.100 0.020 0.000 0.765 93 G HN 0.497 8.787 8.290 0.000 0.000 0.442 94 T N -2.982 111.584 114.554 0.021 0.000 2.904 94 T HA 0.340 4.693 4.350 0.005 0.000 0.290 94 T C 1.507 176.223 174.700 0.026 0.000 1.018 94 T CA 0.583 62.696 62.100 0.023 0.000 1.075 94 T CB 1.954 70.834 68.868 0.020 0.000 0.986 94 T HN -0.043 8.197 8.240 0.000 0.000 0.523 95 T N 1.122 115.694 114.554 0.029 0.000 2.737 95 T HA -0.192 4.160 4.350 0.005 0.000 0.269 95 T C 1.945 176.663 174.700 0.030 0.000 1.040 95 T CA 1.871 63.990 62.100 0.033 0.000 1.142 95 T CB -0.492 68.398 68.868 0.036 0.000 0.861 95 T HN 0.697 8.937 8.240 0.000 0.000 0.456 96 Q N 0.659 120.475 119.800 0.026 0.000 2.030 96 Q HA -0.062 4.281 4.340 0.005 0.000 0.204 96 Q C 2.531 178.545 176.000 0.023 0.000 0.986 96 Q CA 1.452 57.269 55.803 0.024 0.000 0.843 96 Q CB -1.353 27.398 28.738 0.020 0.000 0.904 96 Q HN 0.506 8.776 8.270 0.000 0.000 0.420 97 V N 1.968 121.894 119.914 0.022 0.000 2.287 97 V HA -0.241 3.882 4.120 0.005 0.000 0.248 97 V C 2.529 178.637 176.094 0.024 0.000 1.053 97 V CA 1.436 63.749 62.300 0.020 0.000 1.027 97 V CB -0.602 31.232 31.823 0.018 0.000 0.646 97 V HN 0.250 8.440 8.190 0.000 0.000 0.447 98 I N 0.818 121.404 120.570 0.027 0.000 2.179 98 I HA -0.249 3.924 4.170 0.005 0.000 0.242 98 I C 2.423 178.558 176.117 0.031 0.000 1.088 98 I CA 2.150 63.468 61.300 0.031 0.000 1.357 98 I CB -1.772 36.249 38.000 0.035 0.000 1.051 98 I HN 0.447 8.657 8.210 0.000 0.000 0.409 99 N N 1.177 119.895 118.700 0.031 0.000 2.096 99 N HA -0.225 4.518 4.740 0.005 0.000 0.195 99 N C 1.899 177.425 175.510 0.028 0.000 1.017 99 N CA 2.615 55.684 53.050 0.032 0.000 0.870 99 N CB 0.007 38.513 38.487 0.031 0.000 1.024 99 N HN 0.517 8.897 8.380 0.000 0.000 0.434 100 S N -0.652 115.062 115.700 0.024 0.000 2.357 100 S HA 0.091 4.563 4.470 0.005 0.000 0.209 100 S C 1.542 176.155 174.600 0.021 0.000 1.023 100 S CA 0.150 58.363 58.200 0.021 0.000 0.933 100 S CB -0.377 62.834 63.200 0.018 0.000 0.897 100 S HN 0.101 8.411 8.310 0.000 0.000 0.529 101 K N 2.096 122.508 120.400 0.020 0.000 2.520 101 K HA 0.022 4.345 4.320 0.005 0.000 0.197 101 K C 1.036 177.649 176.600 0.022 0.000 1.044 101 K CA 0.669 56.968 56.287 0.019 0.000 0.938 101 K CB -1.321 31.190 32.500 0.019 0.000 0.767 101 K HN 0.553 8.803 8.250 0.000 0.000 0.481 102 T N 2.545 117.114 114.554 0.025 0.000 2.926 102 T HA 0.114 4.467 4.350 0.005 0.000 0.307 102 T C -1.817 172.896 174.700 0.022 0.000 1.059 102 T CA -1.265 60.850 62.100 0.026 0.000 1.122 102 T CB 0.972 69.857 68.868 0.029 0.000 0.972 102 T HN 0.060 8.300 8.240 0.000 0.000 0.545 103 P HA 0.318 4.738 4.420 0.000 0.000 0.290 103 P C -0.548 176.761 177.300 0.016 0.000 1.447 103 P CA -0.090 63.020 63.100 0.016 0.000 1.127 103 P CB 0.240 31.948 31.700 0.014 0.000 1.555 104 L N 0.821 122.055 121.223 0.020 0.000 2.280 104 L HA 0.385 4.728 4.340 0.005 0.000 0.287 104 L C 0.837 177.733 176.870 0.044 0.000 1.023 104 L CA -0.955 53.902 54.840 0.028 0.000 0.819 104 L CB 1.606 43.679 42.059 0.023 0.000 1.212 104 L HN -0.121 8.109 8.230 0.000 0.000 0.420 105 K N 2.736 123.160 120.400 0.041 0.000 2.530 105 K HA -0.044 4.278 4.320 0.005 0.000 0.280 105 K C 0.392 177.029 176.600 0.062 0.000 1.004 105 K CA 0.070 56.380 56.287 0.037 0.000 1.071 105 K CB 0.627 33.139 32.500 0.020 0.000 0.876 105 K HN 0.603 8.853 8.250 0.000 0.000 0.487 106 S N 3.632 119.366 115.700 0.056 0.000 2.561 106 S HA -0.151 4.322 4.470 0.005 0.000 0.294 106 S C -0.609 174.052 174.600 0.101 0.000 1.294 106 S CA -0.168 58.082 58.200 0.084 0.000 1.055 106 S CB 0.046 63.282 63.200 0.060 0.000 0.819 106 S HN 0.460 8.770 8.310 0.000 0.000 0.503 107 Y N 6.502 126.825 120.300 0.037 0.000 2.335 107 Y HA 0.375 4.927 4.550 0.004 0.000 0.331 107 Y C -1.671 174.248 175.900 0.032 0.000 1.094 107 Y CA -1.951 56.175 58.100 0.043 0.000 1.253 107 Y CB 0.719 39.223 38.460 0.073 0.000 1.203 107 Y HN 0.541 8.821 8.280 0.000 0.000 0.508 108 P HA -0.006 4.414 4.420 0.000 0.000 0.267 108 P C -0.202 177.080 177.300 -0.030 0.000 1.205 108 P CA 0.429 63.405 63.100 -0.206 0.000 0.765 108 P CB 0.952 32.439 31.700 -0.355 0.000 0.828 109 L N 1.977 123.214 121.223 0.023 0.000 2.667 109 L HA 0.126 4.469 4.340 0.005 0.000 0.232 109 L C 1.277 178.144 176.870 -0.006 0.000 1.138 109 L CA 0.274 55.167 54.840 0.088 0.000 0.921 109 L CB -0.300 41.823 42.059 0.106 0.000 1.180 109 L HN 0.420 8.650 8.230 0.000 0.000 0.487 110 D N 0.696 121.026 120.400 -0.116 0.000 2.469 110 D HA 0.103 4.746 4.640 0.005 0.000 0.215 110 D C 0.595 176.636 176.300 -0.432 0.000 1.154 110 D CA -0.183 53.686 54.000 -0.218 0.000 0.832 110 D CB 0.368 41.102 40.800 -0.109 0.000 1.008 110 D HN 0.360 8.730 8.370 0.000 0.000 0.506 111 I N -1.915 118.394 120.570 -0.435 0.000 2.797 111 I HA 0.369 4.542 4.170 0.005 0.000 0.310 111 I C 0.516 176.351 176.117 -0.470 0.000 0.990 111 I CA -0.734 60.300 61.300 -0.442 0.000 1.228 111 I CB 1.185 38.895 38.000 -0.483 0.000 1.406 111 I HN -0.206 8.004 8.210 0.000 0.000 0.534 112 H N 1.007 120.131 119.070 0.090 0.000 3.899 112 H HA 0.225 4.784 4.556 0.004 0.000 0.260 112 H C -0.171 175.319 175.328 0.270 0.000 1.122 112 H CA -0.318 55.875 56.048 0.242 0.000 1.165 112 H CB 0.165 29.998 29.762 0.118 0.000 1.503 112 H HN 0.657 8.937 8.280 0.000 0.000 0.671 113 N N 0.750 119.625 118.700 0.291 0.000 2.482 113 N HA 0.028 4.771 4.740 0.005 0.000 0.260 113 N C 1.399 177.096 175.510 0.311 0.000 1.236 113 N CA 0.057 53.244 53.050 0.228 0.000 0.938 113 N CB 1.472 40.035 38.487 0.127 0.000 1.128 113 N HN -0.206 8.174 8.380 0.000 0.000 0.448 114 V N 1.407 121.457 119.914 0.227 0.000 2.809 114 V HA -0.142 3.981 4.120 0.005 0.000 0.256 114 V C 1.865 178.070 176.094 0.184 0.000 1.080 114 V CA 1.273 63.703 62.300 0.217 0.000 1.102 114 V CB -0.563 31.360 31.823 0.167 0.000 0.705 114 V HN 0.675 8.865 8.190 0.000 0.000 0.475 115 Q N -0.340 119.546 119.800 0.143 0.000 2.134 115 Q HA -0.090 4.252 4.340 0.005 0.000 0.195 115 Q C 2.055 178.112 176.000 0.096 0.000 0.958 115 Q CA 1.164 57.027 55.803 0.101 0.000 0.840 115 Q CB -0.410 28.369 28.738 0.067 0.000 0.918 115 Q HN 0.558 8.828 8.270 0.000 0.000 0.467 116 D N 0.361 120.807 120.400 0.076 0.000 2.116 116 D HA -0.178 4.465 4.640 0.005 0.000 0.193 116 D C 1.873 178.170 176.300 -0.005 0.000 0.998 116 D CA 1.197 55.193 54.000 -0.007 0.000 0.836 116 D CB -0.238 40.515 40.800 -0.078 0.000 0.951 116 D HN 0.351 8.721 8.370 0.000 0.000 0.449 117 H N -0.369 118.767 119.070 0.110 0.000 2.326 117 H HA -0.047 4.512 4.556 0.005 0.000 0.301 117 H C 2.227 177.663 175.328 0.179 0.000 1.081 117 H CA 0.542 56.711 56.048 0.203 0.000 1.334 117 H CB -0.312 29.590 29.762 0.234 0.000 1.385 117 H HN 0.075 8.355 8.280 0.000 0.000 0.504 118 L N 1.587 122.959 121.223 0.250 0.000 2.013 118 L HA -0.200 4.143 4.340 0.005 0.000 0.212 118 L C 2.353 179.296 176.870 0.121 0.000 1.073 118 L CA 1.717 56.647 54.840 0.150 0.000 0.753 118 L CB -0.502 41.617 42.059 0.101 0.000 0.890 118 L HN 0.115 8.345 8.230 0.000 0.000 0.432 119 K N -1.073 119.386 120.400 0.097 0.000 2.002 119 K HA -0.228 4.095 4.320 0.005 0.000 0.209 119 K C 2.065 178.714 176.600 0.081 0.000 1.048 119 K CA 1.520 57.849 56.287 0.069 0.000 0.930 119 K CB -0.181 32.342 32.500 0.038 0.000 0.714 119 K HN 0.152 8.402 8.250 0.000 0.000 0.438 120 E N 1.210 121.454 120.200 0.075 0.000 2.085 120 E HA -0.158 4.194 4.350 0.005 0.000 0.194 120 E C 1.836 178.574 176.600 0.229 0.000 0.994 120 E CA 1.160 57.602 56.400 0.070 0.000 0.801 120 E CB -0.134 29.509 29.700 -0.096 0.000 0.743 120 E HN 0.181 8.541 8.360 0.000 0.000 0.453 121 L N -0.419 120.995 121.223 0.318 0.000 2.056 121 L HA -0.150 4.192 4.340 0.005 0.000 0.207 121 L C 2.471 179.506 176.870 0.275 0.000 1.078 121 L CA 1.036 56.086 54.840 0.348 0.000 0.749 121 L CB -0.561 41.648 42.059 0.249 0.000 0.901 121 L HN 0.205 8.435 8.230 0.000 0.000 0.433 122 A N 0.019 122.931 122.820 0.154 0.000 1.917 122 A HA -0.275 4.048 4.320 0.005 0.000 0.219 122 A C 1.923 179.597 177.584 0.150 0.000 1.182 122 A CA 2.230 54.338 52.037 0.118 0.000 0.633 122 A CB -0.592 18.457 19.000 0.082 0.000 0.819 122 A HN 0.372 8.522 8.150 0.000 0.000 0.448 123 D N -0.505 119.974 120.400 0.132 0.000 2.078 123 D HA -0.134 4.508 4.640 0.005 0.000 0.193 123 D C 2.227 178.597 176.300 0.116 0.000 0.990 123 D CA 1.212 55.273 54.000 0.103 0.000 0.827 123 D CB -0.342 40.502 40.800 0.072 0.000 0.975 123 D HN 0.286 8.656 8.370 0.000 0.000 0.451 124 R N 0.002 120.595 120.500 0.155 0.000 2.105 124 R HA -0.142 4.201 4.340 0.005 0.000 0.239 124 R C 2.383 178.718 176.300 0.058 0.000 1.135 124 R CA 0.768 56.935 56.100 0.112 0.000 0.967 124 R CB -1.157 29.235 30.300 0.154 0.000 0.861 124 R HN 0.385 8.655 8.270 0.000 0.000 0.442 125 Y N 1.199 121.498 120.300 -0.000 0.000 2.200 125 Y HA -0.115 4.438 4.550 0.005 0.000 0.290 125 Y C 2.624 178.493 175.900 -0.052 0.000 1.137 125 Y CA 1.292 59.364 58.100 -0.047 0.000 1.163 125 Y CB -0.604 37.835 38.460 -0.034 0.000 0.988 125 Y HN 0.118 8.398 8.280 0.000 0.000 0.518 126 A N 0.196 123.100 122.820 0.140 0.000 1.908 126 A HA -0.210 4.112 4.320 0.005 0.000 0.218 126 A C 2.264 179.861 177.584 0.022 0.000 1.181 126 A CA 1.967 54.046 52.037 0.070 0.000 0.627 126 A CB -1.100 17.941 19.000 0.069 0.000 0.818 126 A HN 0.494 8.644 8.150 0.000 0.000 0.445 127 I N -0.467 120.111 120.570 0.012 0.000 2.179 127 I HA -0.232 3.941 4.170 0.005 0.000 0.242 127 I C 2.352 178.447 176.117 -0.036 0.000 1.088 127 I CA 1.452 62.747 61.300 -0.008 0.000 1.357 127 I CB -0.396 37.600 38.000 -0.006 0.000 1.051 127 I HN 0.182 8.392 8.210 0.000 0.000 0.409 128 V N 0.962 120.820 119.914 -0.092 0.000 2.358 128 V HA -0.239 3.884 4.120 0.005 0.000 0.246 128 V C 2.716 178.742 176.094 -0.112 0.000 1.047 128 V CA 1.783 63.995 62.300 -0.147 0.000 1.035 128 V CB -1.132 30.467 31.823 -0.372 0.000 0.658 128 V HN 0.470 8.660 8.190 0.000 0.000 0.452 129 A N 0.845 123.601 122.820 -0.106 0.000 1.859 129 A HA -0.319 4.004 4.320 0.005 0.000 0.217 129 A C 2.072 179.634 177.584 -0.036 0.000 1.198 129 A CA 2.615 54.611 52.037 -0.068 0.000 0.629 129 A CB -1.001 17.986 19.000 -0.023 0.000 0.830 129 A HN 0.694 8.844 8.150 0.000 0.000 0.446 130 N N -0.578 118.110 118.700 -0.020 0.000 2.058 130 N HA -0.187 4.556 4.740 0.005 0.000 0.191 130 N C 1.685 177.189 175.510 -0.009 0.000 1.037 130 N CA 1.160 54.203 53.050 -0.012 0.000 0.848 130 N CB -0.248 38.237 38.487 -0.004 0.000 1.021 130 N HN 0.563 8.943 8.380 0.000 0.000 0.422 131 D N 1.096 121.493 120.400 -0.004 0.000 2.116 131 D HA -0.141 4.501 4.640 0.005 0.000 0.193 131 D C 1.913 178.222 176.300 0.014 0.000 0.998 131 D CA 0.717 54.721 54.000 0.006 0.000 0.836 131 D CB -0.398 40.410 40.800 0.013 0.000 0.951 131 D HN 0.023 8.393 8.370 0.000 0.000 0.449 132 V N 0.536 120.468 119.914 0.030 0.000 2.490 132 V HA -0.165 3.957 4.120 0.005 0.000 0.250 132 V C 2.653 178.746 176.094 -0.001 0.000 1.061 132 V CA 2.171 64.497 62.300 0.042 0.000 1.064 132 V CB -0.459 31.437 31.823 0.122 0.000 0.670 132 V HN 0.176 8.366 8.190 0.000 0.000 0.461 133 R N -0.418 120.074 120.500 -0.014 0.000 2.120 133 R HA -0.130 4.213 4.340 0.005 0.000 0.234 133 R C 2.278 178.563 176.300 -0.024 0.000 1.123 133 R CA 1.352 57.435 56.100 -0.029 0.000 0.975 133 R CB -0.066 30.214 30.300 -0.033 0.000 0.866 133 R HN 0.392 8.662 8.270 0.000 0.000 0.446 134 K N 0.113 120.503 120.400 -0.016 0.000 2.044 134 K HA 0.020 4.342 4.320 0.005 0.000 0.204 134 K C 2.027 178.617 176.600 -0.016 0.000 1.049 134 K CA 1.210 57.488 56.287 -0.015 0.000 0.945 134 K CB -0.522 31.973 32.500 -0.010 0.000 0.724 134 K HN 0.209 8.459 8.250 0.000 0.000 0.440 135 A N 1.969 124.781 122.820 -0.013 0.000 2.032 135 A HA -0.172 4.151 4.320 0.005 0.000 0.221 135 A C 2.245 179.814 177.584 -0.026 0.000 1.165 135 A CA 1.280 53.306 52.037 -0.017 0.000 0.645 135 A CB -0.814 18.177 19.000 -0.014 0.000 0.807 135 A HN 0.235 8.385 8.150 0.000 0.000 0.453 136 I N -0.531 120.021 120.570 -0.029 0.000 2.127 136 I HA -0.234 3.938 4.170 0.005 0.000 0.241 136 I C 2.639 178.738 176.117 -0.029 0.000 1.075 136 I CA 1.438 62.717 61.300 -0.034 0.000 1.334 136 I CB -0.773 37.205 38.000 -0.038 0.000 1.040 136 I HN 0.398 8.608 8.210 0.000 0.000 0.405 137 G N -0.369 108.416 108.800 -0.025 0.000 2.598 137 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 137 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 137 G C 1.504 176.393 174.900 -0.019 0.000 1.131 137 G CA 0.281 45.368 45.100 -0.021 0.000 0.785 137 G HN 0.461 8.751 8.290 0.000 0.000 0.539 138 E N 0.035 120.223 120.200 -0.019 0.000 2.385 138 E HA 0.316 4.669 4.350 0.005 0.000 0.194 138 E C 1.241 177.830 176.600 -0.019 0.000 1.013 138 E CA -0.118 56.272 56.400 -0.017 0.000 0.866 138 E CB 0.099 29.790 29.700 -0.015 0.000 0.832 138 E HN 0.286 8.646 8.360 0.000 0.000 0.500 139 A N 1.237 124.044 122.820 -0.023 0.000 2.354 139 A HA 0.166 4.489 4.320 0.005 0.000 0.281 139 A C 0.466 178.037 177.584 -0.023 0.000 1.174 139 A CA -0.299 51.723 52.037 -0.025 0.000 0.828 139 A CB 0.544 19.525 19.000 -0.032 0.000 1.099 139 A HN 0.135 8.285 8.150 0.000 0.000 0.516 140 K N 1.199 121.587 120.400 -0.020 0.000 2.243 140 K HA -0.027 4.296 4.320 0.005 0.000 0.201 140 K C -0.034 176.554 176.600 -0.019 0.000 1.051 140 K CA 0.490 56.766 56.287 -0.018 0.000 0.970 140 K CB 0.145 32.636 32.500 -0.015 0.000 0.755 140 K HN 0.775 9.025 8.250 0.000 0.000 0.465 141 D N 1.747 122.133 120.400 -0.022 0.000 2.339 141 D HA -0.027 4.615 4.640 0.005 0.000 0.256 141 D C 0.443 176.728 176.300 -0.024 0.000 1.214 141 D CA 0.045 54.031 54.000 -0.023 0.000 0.877 141 D CB 0.673 41.458 40.800 -0.026 0.000 1.111 141 D HN -0.004 8.366 8.370 0.000 0.000 0.478 142 D N 3.416 123.803 120.400 -0.022 0.000 2.160 142 D HA -0.221 4.422 4.640 0.005 0.000 0.189 142 D C 1.032 177.317 176.300 -0.024 0.000 1.003 142 D CA 1.293 55.280 54.000 -0.022 0.000 0.846 142 D CB 0.081 40.870 40.800 -0.019 0.000 0.949 142 D HN 0.562 8.932 8.370 0.000 0.000 0.446 143 D N 0.196 120.581 120.400 -0.024 0.000 2.126 143 D HA -0.131 4.512 4.640 0.005 0.000 0.190 143 D C 2.123 178.404 176.300 -0.031 0.000 1.001 143 D CA 1.572 55.557 54.000 -0.026 0.000 0.841 143 D CB -0.786 39.998 40.800 -0.026 0.000 0.949 143 D HN 0.194 8.564 8.370 0.000 0.000 0.446 144 T N 0.632 115.166 114.554 -0.035 0.000 2.759 144 T HA -0.140 4.213 4.350 0.005 0.000 0.269 144 T C 1.978 176.650 174.700 -0.046 0.000 1.042 144 T CA 1.537 63.611 62.100 -0.043 0.000 1.140 144 T CB -0.336 68.506 68.868 -0.043 0.000 0.864 144 T HN 0.242 8.482 8.240 0.000 0.000 0.455 145 A N 1.486 124.282 122.820 -0.039 0.000 1.902 145 A HA -0.152 4.170 4.320 0.005 0.000 0.217 145 A C 2.093 179.652 177.584 -0.042 0.000 1.181 145 A CA 2.057 54.071 52.037 -0.039 0.000 0.623 145 A CB -0.844 18.137 19.000 -0.032 0.000 0.818 145 A HN 0.519 8.669 8.150 0.000 0.000 0.443 146 D N -0.189 120.190 120.400 -0.035 0.000 2.084 146 D HA -0.133 4.510 4.640 0.005 0.000 0.194 146 D C 1.767 178.046 176.300 -0.035 0.000 0.990 146 D CA 1.509 55.490 54.000 -0.031 0.000 0.826 146 D CB -0.212 40.575 40.800 -0.023 0.000 0.971 146 D HN 0.465 8.835 8.370 0.000 0.000 0.453 147 I N 0.126 120.674 120.570 -0.037 0.000 2.194 147 I HA -0.288 3.885 4.170 0.005 0.000 0.246 147 I C 2.261 178.333 176.117 -0.074 0.000 1.093 147 I CA 0.878 62.155 61.300 -0.039 0.000 1.355 147 I CB -0.292 37.678 38.000 -0.050 0.000 1.046 147 I HN 0.176 8.386 8.210 0.000 0.000 0.413 148 L N -0.276 120.894 121.223 -0.089 0.000 2.156 148 L HA -0.144 4.199 4.340 0.005 0.000 0.208 148 L C 2.599 179.405 176.870 -0.107 0.000 1.095 148 L CA 1.233 56.005 54.840 -0.112 0.000 0.770 148 L CB -0.865 41.142 42.059 -0.086 0.000 0.914 148 L HN 0.239 8.469 8.230 0.000 0.000 0.439 149 T N 0.134 114.640 114.554 -0.080 0.000 2.674 149 T HA -0.179 4.174 4.350 0.005 0.000 0.265 149 T C 2.088 176.731 174.700 -0.095 0.000 1.039 149 T CA 1.391 63.446 62.100 -0.075 0.000 1.150 149 T CB -0.301 68.535 68.868 -0.053 0.000 0.864 149 T HN 0.426 8.666 8.240 0.000 0.000 0.427 150 A N 1.581 124.357 122.820 -0.073 0.000 1.908 150 A HA 0.047 4.370 4.320 0.005 0.000 0.218 150 A C 2.645 180.109 177.584 -0.200 0.000 1.181 150 A CA 2.069 54.079 52.037 -0.046 0.000 0.627 150 A CB -1.180 17.853 19.000 0.055 0.000 0.818 150 A HN 0.528 8.678 8.150 0.000 0.000 0.445 151 A N -0.978 121.602 122.820 -0.401 0.000 1.877 151 A HA -0.090 4.233 4.320 0.005 0.000 0.216 151 A C 2.505 179.837 177.584 -0.420 0.000 1.186 151 A CA 2.204 53.734 52.037 -0.845 0.000 0.620 151 A CB -1.024 17.661 19.000 -0.525 0.000 0.822 151 A HN 0.600 8.750 8.150 0.000 0.000 0.443 152 S N -0.744 114.823 115.700 -0.222 0.000 2.356 152 S HA -0.230 4.243 4.470 0.005 0.000 0.223 152 S C 2.190 176.670 174.600 -0.200 0.000 1.032 152 S CA 1.725 59.831 58.200 -0.157 0.000 1.005 152 S CB -0.377 62.763 63.200 -0.101 0.000 0.867 152 S HN 0.558 8.868 8.310 0.000 0.000 0.449 153 R N 0.725 121.117 120.500 -0.180 0.000 2.119 153 R HA -0.142 4.201 4.340 0.005 0.000 0.246 153 R C 1.854 178.011 176.300 -0.237 0.000 1.146 153 R CA 2.249 58.252 56.100 -0.161 0.000 0.962 153 R CB -0.452 29.784 30.300 -0.108 0.000 0.863 153 R HN 0.407 8.677 8.270 0.000 0.000 0.442 154 D N -0.404 119.798 120.400 -0.331 0.000 2.097 154 D HA -0.105 4.538 4.640 0.005 0.000 0.197 154 D C 1.841 177.525 176.300 -1.026 0.000 0.984 154 D CA 0.982 54.614 54.000 -0.614 0.000 0.826 154 D CB -0.082 40.443 40.800 -0.458 0.000 0.973 154 D HN 0.147 8.517 8.370 0.000 0.000 0.460 155 L N 0.861 121.680 121.223 -0.673 0.000 2.083 155 L HA -0.158 4.184 4.340 0.005 0.000 0.209 155 L C 1.719 178.437 176.870 -0.252 0.000 1.083 155 L CA 1.251 55.809 54.840 -0.471 0.000 0.752 155 L CB -0.197 41.703 42.059 -0.265 0.000 0.899 155 L HN -0.088 8.142 8.230 0.000 0.000 0.433 156 D N -0.773 119.503 120.400 -0.206 0.000 2.219 156 D HA -0.177 4.465 4.640 0.005 0.000 0.205 156 D C 2.119 178.400 176.300 -0.033 0.000 0.970 156 D CA 0.797 54.743 54.000 -0.091 0.000 0.851 156 D CB 0.017 40.762 40.800 -0.092 0.000 0.943 156 D HN 0.283 8.653 8.370 0.000 0.000 0.488 157 K N -0.029 120.296 120.400 -0.125 0.000 2.031 157 K HA -0.055 4.267 4.320 0.005 0.000 0.205 157 K C 2.070 178.676 176.600 0.009 0.000 1.049 157 K CA 0.634 56.919 56.287 -0.002 0.000 0.939 157 K CB -0.189 32.241 32.500 -0.117 0.000 0.717 157 K HN 0.132 8.382 8.250 0.000 0.000 0.438 158 F N 0.952 120.699 119.950 -0.339 0.000 2.095 158 F HA -0.251 4.278 4.527 0.004 0.000 0.298 158 F C 2.365 177.909 175.800 -0.427 0.000 1.104 158 F CA 0.055 57.622 58.000 -0.722 0.000 1.232 158 F CB -0.296 38.088 39.000 -1.027 0.000 0.987 158 F HN 0.118 8.418 8.300 0.000 0.000 0.475 159 L N 0.545 121.772 121.223 0.007 0.000 2.013 159 L HA -0.257 4.086 4.340 0.005 0.000 0.212 159 L C 2.170 179.131 176.870 0.153 0.000 1.073 159 L CA 1.899 56.768 54.840 0.049 0.000 0.753 159 L CB -1.249 40.870 42.059 0.100 0.000 0.890 159 L HN 0.368 8.598 8.230 0.000 0.000 0.432 160 W N -0.046 121.265 121.300 0.019 0.000 2.335 160 W HA -0.259 4.403 4.660 0.002 0.000 0.311 160 W C 2.297 178.964 176.519 0.247 0.000 1.213 160 W CA 1.909 59.309 57.345 0.093 0.000 1.274 160 W CB -0.995 28.500 29.460 0.058 0.000 1.148 160 W HN 0.222 8.402 8.180 0.000 0.000 0.498 161 F N 0.220 120.032 119.950 -0.229 0.000 2.102 161 F HA -0.255 4.274 4.527 0.004 0.000 0.298 161 F C 2.427 178.126 175.800 -0.169 0.000 1.105 161 F CA 1.413 59.196 58.000 -0.362 0.000 1.239 161 F CB -0.520 38.439 39.000 -0.068 0.000 0.991 161 F HN -0.196 8.104 8.300 0.000 0.000 0.474 162 I N 0.280 120.919 120.570 0.115 0.000 2.099 162 I HA -0.333 3.840 4.170 0.005 0.000 0.239 162 I C 2.242 178.372 176.117 0.021 0.000 1.066 162 I CA 1.612 62.929 61.300 0.028 0.000 1.324 162 I CB -0.678 37.269 38.000 -0.088 0.000 1.037 162 I HN 0.175 8.385 8.210 0.000 0.000 0.401 163 E N 0.601 120.833 120.200 0.053 0.000 2.097 163 E HA -0.208 4.144 4.350 0.005 0.000 0.196 163 E C 2.234 178.869 176.600 0.058 0.000 1.000 163 E CA 1.685 58.130 56.400 0.075 0.000 0.804 163 E CB -0.114 29.665 29.700 0.132 0.000 0.740 163 E HN 0.383 8.743 8.360 0.000 0.000 0.454 164 S N 0.651 116.366 115.700 0.025 0.000 2.507 164 S HA -0.067 4.406 4.470 0.005 0.000 0.235 164 S C 1.253 175.821 174.600 -0.053 0.000 0.988 164 S CA 0.681 58.874 58.200 -0.012 0.000 0.944 164 S CB -0.152 62.976 63.200 -0.119 0.000 0.762 164 S HN 0.268 8.578 8.310 0.000 0.000 0.526 165 N N 0.338 119.001 118.700 -0.061 0.000 2.353 165 N HA 0.242 4.984 4.740 0.005 0.000 0.185 165 N C -0.196 175.305 175.510 -0.015 0.000 1.098 165 N CA 0.107 53.120 53.050 -0.062 0.000 0.872 165 N CB 0.211 38.649 38.487 -0.081 0.000 0.970 165 N HN 0.338 8.718 8.380 0.000 0.000 0.467 166 I N 1.732 122.307 120.570 0.007 0.000 2.452 166 I HA 0.015 4.187 4.170 0.005 0.000 0.287 166 I C 0.686 176.817 176.117 0.023 0.000 1.079 166 I CA -0.129 61.186 61.300 0.025 0.000 1.387 166 I CB 0.645 38.668 38.000 0.038 0.000 1.404 166 I HN 0.147 8.357 8.210 0.000 0.000 0.522 167 E N 0.000 120.213 120.200 0.022 0.000 2.725 167 E HA 0.000 4.353 4.350 0.005 0.000 0.291 167 E CA 0.000 56.412 56.400 0.020 0.000 0.976 167 E CB 0.000 29.712 29.700 0.019 0.000 0.812 167 E HN 0.000 8.360 8.360 0.000 0.000 0.440