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 1qf8_1_A DATA FIRST_RESID 7 DATA SEQUENCE VSWISWFCGL RGNEFFCEVD EDYIQDKFNL TGLNEQVPHY RQALDXILDL DATA SEQUENCE EPDXXXXXXP NQSDLIEQAA EXLYGLIHAR YILTNRGIAQ XLEKYQQGDF DATA SEQUENCE GYCPRVYCEN QPXLPIGLSD IPGEAXVKLY CPKCXDVYTP KSSRHHHTDG DATA SEQUENCE AYFGTGFPHX LFXVHPEYRP KRP 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 4.120 4.120 0.000 0.000 0.244 7 V C 0.000 176.120 176.094 0.043 0.000 1.182 7 V CA 0.000 62.321 62.300 0.035 0.000 1.235 7 V CB 0.000 31.861 31.823 0.063 0.000 1.184 8 S N 0.869 116.609 115.700 0.068 0.000 2.585 8 S HA 0.284 4.753 4.470 -0.001 0.000 0.273 8 S C 0.456 175.148 174.600 0.153 0.000 1.339 8 S CA 0.553 58.813 58.200 0.100 0.000 1.028 8 S CB 0.834 64.094 63.200 0.101 0.000 0.906 8 S HN 1.569 9.879 8.310 0.000 0.000 0.528 9 W N 2.671 123.973 121.300 0.003 0.000 2.338 9 W HA -0.103 4.556 4.660 -0.001 0.000 0.304 9 W C 1.626 178.217 176.519 0.120 0.000 1.212 9 W CA 1.304 58.676 57.345 0.046 0.000 1.264 9 W CB -0.311 29.115 29.460 -0.056 0.000 1.142 9 W HN 0.752 8.932 8.180 0.000 0.000 0.512 10 I N -0.194 120.557 120.570 0.301 0.000 2.179 10 I HA -0.353 3.816 4.170 -0.001 0.000 0.242 10 I C 2.756 178.843 176.117 -0.049 0.000 1.088 10 I CA 1.769 63.104 61.300 0.059 0.000 1.357 10 I CB -0.990 37.099 38.000 0.149 0.000 1.051 10 I HN 0.005 8.215 8.210 0.000 0.000 0.409 11 S N 0.121 115.842 115.700 0.034 0.000 2.368 11 S HA -0.263 4.207 4.470 -0.001 0.000 0.225 11 S C 1.855 176.433 174.600 -0.037 0.000 1.030 11 S CA 1.359 59.569 58.200 0.016 0.000 0.999 11 S CB -0.511 62.719 63.200 0.050 0.000 0.844 11 S HN 0.571 8.881 8.310 0.000 0.000 0.459 12 W N 1.208 122.367 121.300 -0.235 0.000 2.354 12 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 12 W C 1.859 178.124 176.519 -0.424 0.000 1.206 12 W CA 1.615 58.779 57.345 -0.301 0.000 1.290 12 W CB -0.981 28.281 29.460 -0.329 0.000 1.152 12 W HN 0.367 8.547 8.180 0.000 0.000 0.489 13 F N 1.067 120.523 119.950 -0.822 0.000 2.095 13 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 13 F C 2.247 177.555 175.800 -0.819 0.000 1.104 13 F CA 2.501 59.764 58.000 -1.228 0.000 1.232 13 F CB -1.013 37.045 39.000 -1.569 0.000 0.987 13 F HN -0.110 8.190 8.300 0.000 0.000 0.475 14 C N 0.537 119.550 119.300 -0.479 0.000 2.432 14 C HA 0.023 4.482 4.460 -0.001 0.000 0.282 14 C C 2.820 177.624 174.990 -0.309 0.000 1.388 14 C CA 1.112 59.952 59.018 -0.297 0.000 1.777 14 C CB -1.948 25.795 27.740 0.005 0.000 1.882 14 C HN 0.717 8.947 8.230 0.000 0.000 0.520 15 G N -0.381 108.191 108.800 -0.380 0.000 3.042 15 G HA2 0.252 4.211 3.960 -0.001 0.000 0.212 15 G HA3 0.252 4.211 3.960 -0.001 0.000 0.212 15 G C 0.519 175.179 174.900 -0.400 0.000 1.166 15 G CA -0.129 44.789 45.100 -0.303 0.000 0.767 15 G HN 0.449 8.739 8.290 0.000 0.000 0.546 16 L N 0.495 121.340 121.223 -0.630 0.000 2.452 16 L HA 0.264 4.603 4.340 -0.001 0.000 0.267 16 L C 1.142 177.768 176.870 -0.407 0.000 1.188 16 L CA -0.789 53.687 54.840 -0.608 0.000 0.821 16 L CB 0.634 42.169 42.059 -0.872 0.000 1.102 16 L HN 0.078 8.308 8.230 0.000 0.000 0.470 17 R N 1.189 121.503 120.500 -0.310 0.000 2.538 17 R HA 0.168 4.507 4.340 -0.001 0.000 0.282 17 R C 0.946 177.103 176.300 -0.238 0.000 1.009 17 R CA 1.116 57.076 56.100 -0.234 0.000 1.063 17 R CB 0.102 30.285 30.300 -0.195 0.000 0.945 17 R HN 0.894 9.164 8.270 0.000 0.000 0.414 18 G N 3.387 112.063 108.800 -0.206 0.000 2.213 18 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 18 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 18 G C 0.141 175.019 174.900 -0.037 0.000 0.991 18 G CA 0.158 45.167 45.100 -0.152 0.000 0.629 18 G HN 0.659 8.949 8.290 0.000 0.000 0.517 19 N N 0.796 119.425 118.700 -0.119 0.000 2.273 19 N HA 0.328 5.067 4.740 -0.001 0.000 0.231 19 N C 1.293 176.886 175.510 0.139 0.000 1.134 19 N CA 0.433 53.494 53.050 0.018 0.000 0.856 19 N CB 0.494 38.679 38.487 -0.504 0.000 1.068 19 N HN 0.492 8.872 8.380 0.000 0.000 0.510 20 E N -0.416 119.803 120.200 0.033 0.000 2.265 20 E HA -0.034 4.315 4.350 -0.001 0.000 0.196 20 E C 0.584 177.360 176.600 0.294 0.000 0.996 20 E CA 0.838 57.297 56.400 0.097 0.000 0.832 20 E CB -0.150 29.609 29.700 0.098 0.000 0.756 20 E HN 0.274 8.634 8.360 0.000 0.000 0.491 21 F N -0.582 119.458 119.950 0.149 0.000 2.710 21 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 21 F C 0.401 176.480 175.800 0.466 0.000 1.137 21 F CA -0.454 57.718 58.000 0.285 0.000 1.444 21 F CB -0.676 38.274 39.000 -0.084 0.000 1.111 21 F HN -0.130 8.170 8.300 0.000 0.000 0.580 22 F N 0.398 120.673 119.950 0.542 0.000 2.399 22 F HA 0.289 4.815 4.527 -0.001 0.000 0.342 22 F C 1.060 177.121 175.800 0.435 0.000 1.106 22 F CA -1.305 56.909 58.000 0.358 0.000 1.196 22 F CB 0.411 39.522 39.000 0.184 0.000 1.163 22 F HN -0.067 8.233 8.300 0.000 0.000 0.547 23 C N 0.595 120.392 119.300 0.827 0.000 2.335 23 C HA 0.555 5.015 4.460 -0.001 0.000 0.363 23 C C -0.235 175.083 174.990 0.546 0.000 1.198 23 C CA -1.078 58.265 59.018 0.541 0.000 2.279 23 C CB 0.779 28.766 27.740 0.412 0.000 2.334 23 C HN 0.834 9.064 8.230 0.000 0.000 0.559 24 E N 1.270 121.696 120.200 0.377 0.000 2.105 24 E HA 0.352 4.701 4.350 -0.001 0.000 0.285 24 E C -0.470 176.271 176.600 0.235 0.000 1.055 24 E CA -0.260 56.337 56.400 0.327 0.000 0.843 24 E CB 1.143 30.967 29.700 0.207 0.000 1.067 24 E HN 0.552 8.912 8.360 0.000 0.000 0.398 25 V N 3.723 123.730 119.914 0.155 0.000 2.529 25 V HA -0.087 4.032 4.120 -0.001 0.000 0.292 25 V C 0.589 176.547 176.094 -0.227 0.000 1.028 25 V CA -0.061 61.958 62.300 -0.468 0.000 1.074 25 V CB 0.604 32.093 31.823 -0.557 0.000 0.958 25 V HN 0.671 8.861 8.190 0.000 0.000 0.481 26 D N 4.179 124.423 120.400 -0.261 0.000 2.472 26 D HA -0.051 4.588 4.640 -0.001 0.000 0.248 26 D C 1.437 177.756 176.300 0.032 0.000 1.174 26 D CA 0.134 54.146 54.000 0.020 0.000 0.883 26 D CB 0.940 41.837 40.800 0.161 0.000 1.149 26 D HN 0.832 9.201 8.370 0.000 0.000 0.488 27 E N 2.414 122.652 120.200 0.064 0.000 2.265 27 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 27 E C 0.580 177.224 176.600 0.072 0.000 0.996 27 E CA 0.730 57.168 56.400 0.064 0.000 0.832 27 E CB 0.056 29.790 29.700 0.056 0.000 0.756 27 E HN 0.364 8.724 8.360 0.000 0.000 0.491 28 D N 0.451 120.909 120.400 0.095 0.000 2.178 28 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 28 D C 1.526 177.903 176.300 0.128 0.000 0.980 28 D CA 0.984 55.043 54.000 0.099 0.000 0.842 28 D CB -0.341 40.525 40.800 0.110 0.000 0.948 28 D HN 0.375 8.745 8.370 0.000 0.000 0.472 29 Y N 1.046 121.368 120.300 0.037 0.000 2.200 29 Y HA -0.094 4.455 4.550 -0.001 0.000 0.290 29 Y C 2.055 177.963 175.900 0.014 0.000 1.137 29 Y CA 1.224 59.357 58.100 0.056 0.000 1.163 29 Y CB -0.199 38.316 38.460 0.091 0.000 0.988 29 Y HN -0.094 8.186 8.280 0.000 0.000 0.518 30 I N 0.191 120.797 120.570 0.060 0.000 2.315 30 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 30 I C 2.104 178.177 176.117 -0.074 0.000 1.117 30 I CA 1.470 62.745 61.300 -0.042 0.000 1.404 30 I CB -0.467 37.538 38.000 0.008 0.000 1.071 30 I HN 0.295 8.505 8.210 0.000 0.000 0.419 31 Q N -0.009 119.773 119.800 -0.030 0.000 2.364 31 Q HA -0.143 4.196 4.340 -0.001 0.000 0.207 31 Q C 0.454 176.439 176.000 -0.025 0.000 0.970 31 Q CA 0.484 56.273 55.803 -0.023 0.000 0.888 31 Q CB -0.093 28.644 28.738 -0.001 0.000 0.951 31 Q HN 0.293 8.563 8.270 0.000 0.000 0.469 32 D N 0.838 121.209 120.400 -0.048 0.000 2.453 32 D HA 0.025 4.664 4.640 -0.001 0.000 0.223 32 D C 0.323 176.599 176.300 -0.041 0.000 1.183 32 D CA 0.088 54.071 54.000 -0.028 0.000 0.933 32 D CB 0.534 41.317 40.800 -0.029 0.000 1.038 32 D HN -0.011 8.359 8.370 0.000 0.000 0.513 33 K N 2.245 122.649 120.400 0.007 0.000 2.127 33 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 33 K C 1.654 178.273 176.600 0.031 0.000 1.047 33 K CA 1.008 57.307 56.287 0.020 0.000 0.927 33 K CB -0.197 32.332 32.500 0.048 0.000 0.716 33 K HN 0.402 8.652 8.250 0.000 0.000 0.450 34 F N 2.905 122.812 119.950 -0.073 0.000 2.202 34 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 34 F C 1.585 177.326 175.800 -0.098 0.000 1.082 34 F CA 1.338 59.297 58.000 -0.068 0.000 1.313 34 F CB -0.193 38.774 39.000 -0.055 0.000 1.024 34 F HN 0.060 8.360 8.300 0.000 0.000 0.495 35 N N 0.511 119.090 118.700 -0.202 0.000 2.364 35 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 35 N C 1.488 176.811 175.510 -0.310 0.000 1.022 35 N CA 0.989 53.814 53.050 -0.375 0.000 0.883 35 N CB -0.255 37.767 38.487 -0.775 0.000 0.965 35 N HN 0.374 8.754 8.380 0.000 0.000 0.438 36 L N 0.649 121.739 121.223 -0.221 0.000 2.653 36 L HA 0.152 4.491 4.340 -0.001 0.000 0.231 36 L C 0.124 176.920 176.870 -0.122 0.000 1.153 36 L CA -0.036 54.740 54.840 -0.108 0.000 0.933 36 L CB -0.564 41.500 42.059 0.009 0.000 1.175 36 L HN -0.150 8.080 8.230 0.000 0.000 0.473 37 T N 1.058 115.462 114.554 -0.249 0.000 2.891 37 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 37 T C 1.332 175.932 174.700 -0.167 0.000 1.025 37 T CA 1.356 63.310 62.100 -0.243 0.000 1.149 37 T CB 0.880 69.502 68.868 -0.410 0.000 1.007 37 T HN 0.683 8.923 8.240 0.000 0.000 0.528 38 G N 2.379 111.093 108.800 -0.143 0.000 2.284 38 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.247 38 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.247 38 G C 0.949 175.784 174.900 -0.109 0.000 1.012 38 G CA 0.299 45.330 45.100 -0.114 0.000 0.618 38 G HN 0.661 8.951 8.290 0.000 0.000 0.521 39 L N 1.955 123.125 121.223 -0.089 0.000 2.376 39 L HA -0.008 4.331 4.340 -0.001 0.000 0.219 39 L C 2.717 179.500 176.870 -0.145 0.000 1.133 39 L CA 1.355 56.184 54.840 -0.018 0.000 0.816 39 L CB -0.518 41.612 42.059 0.119 0.000 0.933 39 L HN 0.603 8.833 8.230 0.000 0.000 0.449 40 N N 0.398 118.797 118.700 -0.503 0.000 2.453 40 N HA -0.221 4.519 4.740 -0.001 0.000 0.183 40 N C 1.004 176.281 175.510 -0.389 0.000 1.041 40 N CA 1.122 53.608 53.050 -0.940 0.000 0.900 40 N CB -0.122 37.832 38.487 -0.888 0.000 0.961 40 N HN 0.490 8.870 8.380 0.000 0.000 0.443 41 E N -0.623 119.449 120.200 -0.214 0.000 2.538 41 E HA 0.152 4.501 4.350 -0.001 0.000 0.207 41 E C 0.676 177.243 176.600 -0.056 0.000 1.002 41 E CA -0.096 56.235 56.400 -0.115 0.000 0.952 41 E CB 0.420 30.062 29.700 -0.096 0.000 1.031 41 E HN 0.452 8.812 8.360 0.000 0.000 0.476 42 Q N 0.102 119.883 119.800 -0.032 0.000 2.280 42 Q HA 0.111 4.450 4.340 -0.001 0.000 0.228 42 Q C 0.424 176.452 176.000 0.046 0.000 0.857 42 Q CA 0.093 55.904 55.803 0.014 0.000 0.939 42 Q CB 1.708 30.462 28.738 0.026 0.000 1.114 42 Q HN 0.084 8.354 8.270 0.000 0.000 0.514 43 V N -1.927 118.026 119.914 0.064 0.000 3.040 43 V HA 0.698 4.818 4.120 -0.001 0.000 0.312 43 V C -2.785 173.348 176.094 0.066 0.000 1.115 43 V CA -2.421 59.928 62.300 0.083 0.000 0.998 43 V CB 1.715 33.607 31.823 0.114 0.000 1.042 43 V HN -0.098 8.092 8.190 0.000 0.000 0.433 44 P HA 0.436 4.856 4.420 0.000 0.000 0.278 44 P C -0.415 176.910 177.300 0.041 0.000 1.258 44 P CA 0.014 63.087 63.100 -0.044 0.000 0.811 44 P CB 0.126 31.763 31.700 -0.105 0.000 1.063 45 H N -1.905 117.192 119.070 0.045 0.000 2.626 45 H HA -0.249 4.306 4.556 -0.001 0.000 0.317 45 H C 0.710 176.058 175.328 0.033 0.000 1.140 45 H CA 0.351 56.415 56.048 0.027 0.000 1.134 45 H CB -1.986 27.771 29.762 -0.008 0.000 1.486 45 H HN 0.449 8.729 8.280 0.000 0.000 0.417 46 Y N 1.220 121.542 120.300 0.037 0.000 2.069 46 Y HA -0.361 4.189 4.550 -0.001 0.000 0.278 46 Y C 2.604 178.487 175.900 -0.029 0.000 1.175 46 Y CA 2.420 60.514 58.100 -0.010 0.000 1.134 46 Y CB -0.105 38.340 38.460 -0.024 0.000 0.965 46 Y HN 0.311 8.591 8.280 0.000 0.000 0.498 47 R N 0.483 121.026 120.500 0.072 0.000 2.070 47 R HA -0.164 4.175 4.340 -0.001 0.000 0.233 47 R C 2.253 178.471 176.300 -0.137 0.000 1.137 47 R CA 2.355 58.424 56.100 -0.051 0.000 0.945 47 R CB -0.629 29.698 30.300 0.044 0.000 0.845 47 R HN 0.551 8.821 8.270 0.000 0.000 0.430 48 Q N -0.666 119.082 119.800 -0.087 0.000 2.167 48 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 48 Q C 2.072 177.946 176.000 -0.211 0.000 0.970 48 Q CA 1.456 57.174 55.803 -0.143 0.000 0.855 48 Q CB -0.139 28.507 28.738 -0.154 0.000 0.911 48 Q HN 0.466 8.736 8.270 0.000 0.000 0.438 49 A N 0.915 123.611 122.820 -0.206 0.000 1.898 49 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 49 A C 2.026 179.360 177.584 -0.418 0.000 1.181 49 A CA 0.996 52.860 52.037 -0.289 0.000 0.620 49 A CB -0.521 18.354 19.000 -0.208 0.000 0.819 49 A HN 0.317 8.467 8.150 0.000 0.000 0.442 50 L N 0.244 121.200 121.223 -0.445 0.000 2.056 50 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 50 L C 0.439 177.097 176.870 -0.353 0.000 1.078 50 L CA 1.243 55.808 54.840 -0.458 0.000 0.749 50 L CB -0.842 40.863 42.059 -0.589 0.000 0.901 50 L HN 0.275 8.505 8.230 0.000 0.000 0.433 54 L N 2.101 123.200 121.223 -0.207 0.000 2.629 54 L HA 0.211 4.550 4.340 -0.001 0.000 0.230 54 L C -0.177 176.659 176.870 -0.057 0.000 1.151 54 L CA 0.251 55.037 54.840 -0.089 0.000 0.924 54 L CB -0.128 41.872 42.059 -0.098 0.000 1.137 54 L HN 0.215 8.445 8.230 0.000 0.000 0.457 55 D N 0.621 120.982 120.400 -0.065 0.000 2.837 55 D HA -0.180 4.459 4.640 -0.001 0.000 0.230 55 D C -0.019 176.249 176.300 -0.054 0.000 1.152 55 D CA 0.816 54.795 54.000 -0.034 0.000 0.736 55 D CB -1.257 39.550 40.800 0.012 0.000 1.084 55 D HN 0.302 8.672 8.370 0.000 0.000 0.429 56 L N 0.709 121.882 121.223 -0.084 0.000 2.357 56 L HA 0.175 4.514 4.340 -0.001 0.000 0.273 56 L C 1.340 178.164 176.870 -0.076 0.000 1.080 56 L CA -0.688 54.108 54.840 -0.073 0.000 0.803 56 L CB 1.037 43.046 42.059 -0.082 0.000 1.174 56 L HN -0.027 8.203 8.230 0.000 0.000 0.443 57 E N 5.975 126.140 120.200 -0.059 0.000 2.493 57 E HA -0.007 4.343 4.350 -0.001 0.000 0.255 57 E C -2.247 174.313 176.600 -0.066 0.000 0.999 57 E CA -1.218 55.148 56.400 -0.057 0.000 0.934 57 E CB 0.478 30.152 29.700 -0.044 0.000 0.940 57 E HN 0.241 8.601 8.360 0.000 0.000 0.473 58 P HA -0.047 4.373 4.420 0.000 0.000 0.252 58 P C -0.358 176.904 177.300 -0.064 0.000 1.183 58 P CA 0.343 63.395 63.100 -0.081 0.000 0.973 58 P CB 0.265 31.916 31.700 -0.082 0.000 0.990 67 N N -0.043 118.659 118.700 0.003 0.000 2.084 67 N HA -0.172 4.567 4.740 -0.001 0.000 0.190 67 N C 1.008 176.527 175.510 0.016 0.000 1.030 67 N CA 1.514 54.573 53.050 0.014 0.000 0.849 67 N CB -0.224 38.274 38.487 0.018 0.000 1.012 67 N HN 0.347 8.727 8.380 0.000 0.000 0.423 68 Q N 0.726 120.526 119.800 -0.001 0.000 2.119 68 Q HA 0.082 4.421 4.340 -0.001 0.000 0.201 68 Q C 2.165 178.125 176.000 -0.067 0.000 0.972 68 Q CA 0.778 56.566 55.803 -0.025 0.000 0.847 68 Q CB -0.298 28.406 28.738 -0.056 0.000 0.903 68 Q HN 0.449 8.719 8.270 0.000 0.000 0.433 69 S N 1.542 117.210 115.700 -0.054 0.000 2.383 69 S HA -0.184 4.285 4.470 -0.001 0.000 0.229 69 S C 1.569 176.159 174.600 -0.017 0.000 1.030 69 S CA 1.581 59.748 58.200 -0.054 0.000 1.002 69 S CB -0.256 62.921 63.200 -0.038 0.000 0.829 69 S HN 0.413 8.723 8.310 0.000 0.000 0.467 70 D N 1.288 121.695 120.400 0.012 0.000 2.117 70 D HA -0.040 4.599 4.640 -0.001 0.000 0.198 70 D C 1.804 178.142 176.300 0.063 0.000 0.982 70 D CA 0.936 54.963 54.000 0.045 0.000 0.828 70 D CB -0.277 40.553 40.800 0.049 0.000 0.967 70 D HN 0.316 8.686 8.370 0.000 0.000 0.464 71 L N 0.028 121.289 121.223 0.064 0.000 2.093 71 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 71 L C 2.542 179.484 176.870 0.120 0.000 1.085 71 L CA 0.618 55.530 54.840 0.121 0.000 0.755 71 L CB -0.290 41.887 42.059 0.196 0.000 0.904 71 L HN 0.143 8.373 8.230 0.000 0.000 0.435 72 I N -0.386 120.173 120.570 -0.018 0.000 2.315 72 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 72 I C 2.338 178.445 176.117 -0.016 0.000 1.117 72 I CA 1.169 62.417 61.300 -0.086 0.000 1.404 72 I CB -0.227 37.635 38.000 -0.231 0.000 1.071 72 I HN 0.266 8.476 8.210 0.000 0.000 0.419 73 E N 0.543 120.762 120.200 0.032 0.000 2.110 73 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 73 E C 2.208 178.902 176.600 0.156 0.000 0.988 73 E CA 1.040 57.511 56.400 0.117 0.000 0.804 73 E CB -0.073 29.724 29.700 0.161 0.000 0.745 73 E HN 0.548 8.908 8.360 0.000 0.000 0.458 74 Q N 0.208 120.089 119.800 0.136 0.000 2.079 74 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 74 Q C 2.275 178.350 176.000 0.125 0.000 0.974 74 Q CA 1.220 57.114 55.803 0.151 0.000 0.840 74 Q CB -0.141 28.680 28.738 0.139 0.000 0.898 74 Q HN 0.238 8.508 8.270 0.000 0.000 0.430 75 A N 1.177 124.057 122.820 0.101 0.000 1.902 75 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 75 A C 2.300 179.873 177.584 -0.018 0.000 1.181 75 A CA 1.625 53.704 52.037 0.070 0.000 0.623 75 A CB -0.787 18.281 19.000 0.113 0.000 0.818 75 A HN 0.401 8.551 8.150 0.000 0.000 0.443 76 A N -0.127 122.648 122.820 -0.075 0.000 1.902 76 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 76 A C 1.415 178.896 177.584 -0.171 0.000 1.181 76 A CA 1.349 53.233 52.037 -0.256 0.000 0.623 76 A CB -0.465 18.272 19.000 -0.438 0.000 0.818 76 A HN 0.727 8.877 8.150 0.000 0.000 0.443 80 Y N 1.180 121.270 120.300 -0.351 0.000 2.181 80 Y HA 0.077 4.626 4.550 -0.001 0.000 0.288 80 Y C 2.051 177.748 175.900 -0.338 0.000 1.146 80 Y CA 2.613 60.511 58.100 -0.337 0.000 1.164 80 Y CB -0.525 37.683 38.460 -0.421 0.000 0.982 80 Y HN 0.239 8.519 8.280 0.000 0.000 0.515 81 G N 0.184 108.626 108.800 -0.597 0.000 2.418 81 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 81 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 81 G C 1.684 176.294 174.900 -0.484 0.000 1.158 81 G CA 1.223 45.760 45.100 -0.939 0.000 0.771 81 G HN 0.454 8.744 8.290 0.000 0.000 0.545 82 L N -0.029 120.994 121.223 -0.333 0.000 2.093 82 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 82 L C 2.829 179.668 176.870 -0.052 0.000 1.085 82 L CA 0.516 55.333 54.840 -0.039 0.000 0.755 82 L CB -0.319 41.753 42.059 0.021 0.000 0.904 82 L HN 0.197 8.427 8.230 0.000 0.000 0.435 83 I N -1.040 119.452 120.570 -0.131 0.000 2.226 83 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 83 I C 2.698 178.754 176.117 -0.102 0.000 1.100 83 I CA 1.146 62.397 61.300 -0.082 0.000 1.374 83 I CB -0.559 37.358 38.000 -0.139 0.000 1.057 83 I HN 0.358 8.568 8.210 0.000 0.000 0.413 84 H N 1.489 120.331 119.070 -0.380 0.000 2.352 84 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 84 H C 2.212 177.417 175.328 -0.205 0.000 1.097 84 H CA 1.864 57.712 56.048 -0.334 0.000 1.311 84 H CB 0.229 29.761 29.762 -0.383 0.000 1.377 84 H HN 0.345 8.625 8.280 0.000 0.000 0.504 85 A N 1.316 124.093 122.820 -0.072 0.000 1.933 85 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 85 A C 2.624 180.163 177.584 -0.075 0.000 1.175 85 A CA 1.461 53.450 52.037 -0.080 0.000 0.628 85 A CB -0.413 18.613 19.000 0.044 0.000 0.814 85 A HN 0.458 8.608 8.150 0.000 0.000 0.444 86 R N -2.478 118.014 120.500 -0.014 0.000 2.075 86 R HA -0.057 4.283 4.340 -0.001 0.000 0.226 86 R C 2.163 178.467 176.300 0.007 0.000 1.114 86 R CA 1.352 57.478 56.100 0.044 0.000 0.972 86 R CB -0.520 29.865 30.300 0.142 0.000 0.869 86 R HN 0.621 8.891 8.270 0.000 0.000 0.437 87 Y N 2.558 122.698 120.300 -0.267 0.000 2.207 87 Y HA -0.156 4.393 4.550 -0.001 0.000 0.287 87 Y C 1.931 177.566 175.900 -0.441 0.000 1.156 87 Y CA 1.441 59.198 58.100 -0.572 0.000 1.182 87 Y CB -0.178 37.868 38.460 -0.690 0.000 0.979 87 Y HN 0.062 8.342 8.280 0.000 0.000 0.521 88 I N -1.939 118.376 120.570 -0.426 0.000 3.444 88 I HA -0.038 4.131 4.170 -0.001 0.000 0.287 88 I C 0.764 176.770 176.117 -0.184 0.000 1.302 88 I CA 0.888 61.904 61.300 -0.474 0.000 1.368 88 I CB -0.479 37.039 38.000 -0.804 0.000 1.048 88 I HN 0.170 8.380 8.210 0.000 0.000 0.487 89 L N 1.389 122.528 121.223 -0.140 0.000 2.640 89 L HA 0.237 4.576 4.340 -0.001 0.000 0.230 89 L C 0.941 177.765 176.870 -0.077 0.000 1.123 89 L CA -0.039 54.781 54.840 -0.034 0.000 0.900 89 L CB -0.131 41.930 42.059 0.003 0.000 1.146 89 L HN 0.423 8.653 8.230 0.000 0.000 0.484 90 T N -5.443 109.000 114.554 -0.186 0.000 2.949 90 T HA 0.285 4.634 4.350 -0.001 0.000 0.287 90 T C 1.052 175.621 174.700 -0.219 0.000 1.034 90 T CA -0.713 61.284 62.100 -0.171 0.000 1.018 90 T CB 1.584 70.344 68.868 -0.179 0.000 1.135 90 T HN -0.132 8.108 8.240 0.000 0.000 0.532 91 N N 0.768 119.388 118.700 -0.134 0.000 2.037 91 N HA -0.137 4.602 4.740 -0.001 0.000 0.196 91 N C 1.962 177.377 175.510 -0.157 0.000 1.034 91 N CA 1.505 54.492 53.050 -0.104 0.000 0.861 91 N CB -0.407 38.054 38.487 -0.043 0.000 1.039 91 N HN 0.594 8.974 8.380 0.000 0.000 0.427 92 R N 0.026 120.381 120.500 -0.242 0.000 2.073 92 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 92 R C 2.434 178.452 176.300 -0.470 0.000 1.134 92 R CA 1.354 57.293 56.100 -0.269 0.000 0.952 92 R CB -0.678 29.510 30.300 -0.187 0.000 0.850 92 R HN 0.275 8.545 8.270 0.000 0.000 0.433 93 G N 1.151 109.360 108.800 -0.986 0.000 2.421 93 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 93 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 93 G C 1.451 176.151 174.900 -0.333 0.000 1.171 93 G CA 0.742 45.295 45.100 -0.911 0.000 0.775 93 G HN 0.167 8.457 8.290 0.000 0.000 0.543 94 I N 1.421 121.861 120.570 -0.215 0.000 2.208 94 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 94 I C 3.284 179.382 176.117 -0.032 0.000 1.097 94 I CA 1.034 62.321 61.300 -0.022 0.000 1.363 94 I CB -0.183 37.820 38.000 0.005 0.000 1.051 94 I HN 0.254 8.464 8.210 0.000 0.000 0.413 95 A N -0.116 122.677 122.820 -0.046 0.000 1.902 95 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 95 A C 1.575 179.140 177.584 -0.032 0.000 1.181 95 A CA 0.966 52.976 52.037 -0.045 0.000 0.623 95 A CB -0.509 18.488 19.000 -0.005 0.000 0.818 95 A HN 0.412 8.562 8.150 0.000 0.000 0.443 99 E N 0.929 121.146 120.200 0.030 0.000 2.072 99 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 99 E C 1.814 178.447 176.600 0.056 0.000 0.985 99 E CA 2.045 58.471 56.400 0.044 0.000 0.801 99 E CB 0.039 29.762 29.700 0.037 0.000 0.750 99 E HN 0.518 8.878 8.360 0.000 0.000 0.452 100 K N -0.894 119.548 120.400 0.070 0.000 2.097 100 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 100 K C 2.163 178.698 176.600 -0.110 0.000 1.049 100 K CA 1.327 57.567 56.287 -0.079 0.000 0.933 100 K CB -0.395 32.010 32.500 -0.158 0.000 0.717 100 K HN 0.211 8.461 8.250 0.000 0.000 0.442 101 Y N 2.280 122.606 120.300 0.043 0.000 2.181 101 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 101 Y C 1.957 177.883 175.900 0.043 0.000 1.146 101 Y CA 1.599 59.783 58.100 0.138 0.000 1.164 101 Y CB -0.099 38.471 38.460 0.183 0.000 0.982 101 Y HN 0.072 8.352 8.280 0.000 0.000 0.515 102 Q N -0.371 119.460 119.800 0.051 0.000 2.291 102 Q HA -0.182 4.157 4.340 -0.001 0.000 0.205 102 Q C 1.843 177.821 176.000 -0.037 0.000 0.970 102 Q CA 1.419 57.215 55.803 -0.012 0.000 0.876 102 Q CB -0.082 28.713 28.738 0.095 0.000 0.935 102 Q HN 0.658 8.928 8.270 0.000 0.000 0.455 103 Q N -0.917 118.853 119.800 -0.050 0.000 2.392 103 Q HA 0.092 4.431 4.340 -0.001 0.000 0.203 103 Q C 0.680 176.636 176.000 -0.072 0.000 0.917 103 Q CA 0.429 56.206 55.803 -0.044 0.000 0.939 103 Q CB 0.849 29.557 28.738 -0.049 0.000 1.063 103 Q HN 0.509 8.779 8.270 0.000 0.000 0.516 104 G N 1.828 110.518 108.800 -0.183 0.000 2.160 104 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 104 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 104 G C 0.179 174.837 174.900 -0.404 0.000 1.008 104 G CA 0.456 45.334 45.100 -0.369 0.000 0.724 104 G HN 0.300 8.590 8.290 0.000 0.000 0.514 105 D N -0.265 119.870 120.400 -0.441 0.000 2.221 105 D HA -0.046 4.593 4.640 -0.001 0.000 0.204 105 D C 1.841 177.884 176.300 -0.429 0.000 0.982 105 D CA 1.001 54.725 54.000 -0.460 0.000 0.857 105 D CB -0.231 40.194 40.800 -0.626 0.000 0.934 105 D HN 0.541 8.911 8.370 0.000 0.000 0.475 106 F N -0.095 119.743 119.950 -0.188 0.000 2.765 106 F HA 0.375 4.901 4.527 -0.001 0.000 0.302 106 F C 1.695 177.283 175.800 -0.353 0.000 1.111 106 F CA 0.253 57.983 58.000 -0.448 0.000 1.359 106 F CB -0.121 38.538 39.000 -0.569 0.000 1.097 106 F HN -0.058 8.242 8.300 0.000 0.000 0.577 107 G N -0.320 108.315 108.800 -0.275 0.000 2.655 107 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.680 107 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.680 107 G C -1.429 173.104 174.900 -0.612 0.000 1.302 107 G CA -1.193 43.708 45.100 -0.332 0.000 0.872 107 G HN 0.074 8.364 8.290 0.000 0.000 0.540 108 Y N -1.310 118.980 120.300 -0.018 0.000 2.536 108 Y HA 0.591 5.140 4.550 -0.001 0.000 0.347 108 Y C 1.144 176.973 175.900 -0.117 0.000 1.000 108 Y CA -0.547 57.518 58.100 -0.058 0.000 1.051 108 Y CB 1.620 40.044 38.460 -0.061 0.000 1.259 108 Y HN 0.911 9.191 8.280 0.000 0.000 0.468 109 C N 5.649 124.940 119.300 -0.014 0.000 2.596 109 C HA 0.064 4.523 4.460 -0.001 0.000 0.414 109 C C -0.614 174.252 174.990 -0.208 0.000 1.396 109 C CA -0.996 57.887 59.018 -0.225 0.000 1.698 109 C CB -0.040 27.578 27.740 -0.204 0.000 2.572 109 C HN 0.718 8.948 8.230 0.000 0.000 0.604 110 P HA -0.020 4.400 4.420 0.000 0.000 0.236 110 P C 0.133 177.335 177.300 -0.163 0.000 1.177 110 P CA 0.591 63.574 63.100 -0.196 0.000 0.773 110 P CB -0.008 31.587 31.700 -0.174 0.000 0.878 111 R N 0.301 120.689 120.500 -0.188 0.000 2.484 111 R HA 0.091 4.430 4.340 -0.001 0.000 0.293 111 R C 1.488 177.704 176.300 -0.140 0.000 1.023 111 R CA -0.368 55.672 56.100 -0.101 0.000 1.037 111 R CB 0.726 31.015 30.300 -0.019 0.000 0.951 111 R HN -0.086 8.184 8.270 0.000 0.000 0.418 112 V N 3.851 123.621 119.914 -0.240 0.000 2.282 112 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 112 V C 1.240 177.136 176.094 -0.330 0.000 1.057 112 V CA 1.777 63.859 62.300 -0.364 0.000 1.032 112 V CB -0.507 30.942 31.823 -0.624 0.000 0.645 112 V HN 0.721 8.911 8.190 0.000 0.000 0.447 113 Y N -1.873 118.420 120.300 -0.011 0.000 2.578 113 Y HA 0.030 4.580 4.550 -0.001 0.000 0.297 113 Y C 2.162 178.054 175.900 -0.013 0.000 1.176 113 Y CA -0.081 58.013 58.100 -0.010 0.000 1.315 113 Y CB -0.946 37.512 38.460 -0.003 0.000 1.031 113 Y HN 0.242 8.522 8.280 0.000 0.000 0.524 114 C N -0.329 119.011 119.300 0.067 0.000 2.697 114 C HA 0.064 4.523 4.460 -0.001 0.000 0.267 114 C C 0.761 175.763 174.990 0.019 0.000 1.278 114 C CA -0.104 58.937 59.018 0.038 0.000 1.708 114 C CB -1.308 26.431 27.740 -0.001 0.000 1.860 114 C HN 0.546 8.776 8.230 0.000 0.000 0.589 115 E N 1.170 121.373 120.200 0.005 0.000 2.183 115 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 115 E C -0.015 176.565 176.600 -0.033 0.000 1.364 115 E CA 0.375 56.766 56.400 -0.015 0.000 0.700 115 E CB -1.636 28.069 29.700 0.007 0.000 1.106 115 E HN 0.660 9.020 8.360 0.000 0.000 0.347 116 N N -0.356 118.320 118.700 -0.040 0.000 2.735 116 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 116 N C -0.119 175.452 175.510 0.102 0.000 1.083 116 N CA 1.590 54.625 53.050 -0.025 0.000 0.703 116 N CB -0.469 37.890 38.487 -0.214 0.000 1.005 116 N HN 0.608 8.988 8.380 0.000 0.000 0.550 117 Q N 0.778 120.626 119.800 0.081 0.000 2.286 117 Q HA 0.183 4.522 4.340 -0.001 0.000 0.290 117 Q C -2.077 174.011 176.000 0.146 0.000 1.049 117 Q CA -0.814 55.048 55.803 0.098 0.000 0.923 117 Q CB 0.751 29.521 28.738 0.054 0.000 1.183 117 Q HN 0.261 8.531 8.270 0.000 0.000 0.383 121 P HA 0.465 4.885 4.420 0.000 0.000 0.274 121 P C -0.953 176.231 177.300 -0.192 0.000 1.231 121 P CA -0.200 62.530 63.100 -0.617 0.000 0.790 121 P CB 1.976 33.053 31.700 -1.038 0.000 0.951 122 I N 0.177 120.662 120.570 -0.141 0.000 2.841 122 I HA 0.580 4.750 4.170 -0.001 0.000 0.298 122 I C -0.758 175.368 176.117 0.015 0.000 1.304 122 I CA -0.845 60.451 61.300 -0.006 0.000 1.019 122 I CB 2.346 40.320 38.000 -0.043 0.000 1.282 122 I HN 0.432 8.642 8.210 0.000 0.000 0.432 123 G N 5.450 114.293 108.800 0.071 0.000 2.371 123 G HA2 0.487 4.447 3.960 -0.001 0.000 0.326 123 G HA3 0.487 4.447 3.960 -0.001 0.000 0.326 123 G C 0.232 175.155 174.900 0.038 0.000 1.127 123 G CA -0.532 44.609 45.100 0.069 0.000 0.885 123 G HN 0.674 8.964 8.290 0.000 0.000 0.477 124 L N 0.688 121.926 121.223 0.025 0.000 2.418 124 L HA 0.188 4.528 4.340 -0.001 0.000 0.218 124 L C 1.358 178.240 176.870 0.019 0.000 1.125 124 L CA 0.557 55.407 54.840 0.016 0.000 0.835 124 L CB 0.183 42.245 42.059 0.006 0.000 0.953 124 L HN 0.482 8.712 8.230 0.000 0.000 0.454 125 S N -1.580 114.135 115.700 0.025 0.000 2.579 125 S HA 0.282 4.751 4.470 -0.001 0.000 0.272 125 S C -0.415 174.207 174.600 0.036 0.000 1.141 125 S CA -0.711 57.504 58.200 0.025 0.000 0.843 125 S CB 1.666 64.875 63.200 0.015 0.000 1.122 125 S HN 0.043 8.353 8.310 0.000 0.000 0.468 126 D N 1.734 122.158 120.400 0.038 0.000 2.369 126 D HA 0.275 4.915 4.640 -0.001 0.000 0.211 126 D C -0.014 176.317 176.300 0.050 0.000 1.077 126 D CA 0.358 54.389 54.000 0.052 0.000 0.842 126 D CB 0.307 41.137 40.800 0.049 0.000 0.947 126 D HN 0.488 8.858 8.370 0.000 0.000 0.509 127 I N 2.498 123.089 120.570 0.035 0.000 2.315 127 I HA 0.188 4.357 4.170 -0.001 0.000 0.291 127 I C -2.270 173.861 176.117 0.024 0.000 1.006 127 I CA -1.993 59.328 61.300 0.035 0.000 1.265 127 I CB 1.371 39.387 38.000 0.026 0.000 1.387 127 I HN -0.423 7.787 8.210 0.000 0.000 0.475 128 P HA 0.062 4.482 4.420 0.000 0.000 0.266 128 P C 0.770 178.077 177.300 0.012 0.000 1.195 128 P CA 0.554 63.659 63.100 0.009 0.000 0.768 128 P CB 0.632 32.392 31.700 0.100 0.000 0.838 129 G N 1.804 110.597 108.800 -0.011 0.000 2.157 129 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 129 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 129 G C 0.794 175.698 174.900 0.007 0.000 0.979 129 G CA 0.070 45.178 45.100 0.013 0.000 0.650 129 G HN 0.576 8.866 8.290 0.000 0.000 0.529 130 E N -0.509 119.689 120.200 -0.003 0.000 2.290 130 E HA 0.525 4.874 4.350 -0.001 0.000 0.197 130 E C 1.177 177.772 176.600 -0.007 0.000 0.948 130 E CA 0.860 57.260 56.400 -0.001 0.000 0.895 130 E CB 0.578 30.280 29.700 0.004 0.000 0.865 130 E HN 0.980 9.340 8.360 0.000 0.000 0.486 134 K N 4.537 124.918 120.400 -0.032 0.000 2.316 134 K HA 0.768 5.087 4.320 -0.001 0.000 0.234 134 K C -1.215 175.358 176.600 -0.044 0.000 1.054 134 K CA -0.681 55.608 56.287 0.004 0.000 0.879 134 K CB 2.018 34.528 32.500 0.017 0.000 1.252 134 K HN 0.651 8.901 8.250 0.000 0.000 0.471 135 L N 1.136 122.376 121.223 0.029 0.000 2.362 135 L HA 0.388 4.727 4.340 -0.001 0.000 0.275 135 L C -1.049 175.915 176.870 0.156 0.000 0.998 135 L CA -1.114 53.728 54.840 0.004 0.000 0.820 135 L CB 1.355 43.405 42.059 -0.016 0.000 1.270 135 L HN 0.465 8.695 8.230 0.000 0.000 0.415 136 Y N 3.280 123.574 120.300 -0.011 0.000 2.328 136 Y HA 0.405 4.955 4.550 -0.001 0.000 0.337 136 Y C -0.329 175.633 175.900 0.104 0.000 1.008 136 Y CA -0.866 57.261 58.100 0.046 0.000 1.129 136 Y CB 1.430 39.862 38.460 -0.048 0.000 1.185 136 Y HN 0.641 8.921 8.280 0.000 0.000 0.476 137 C N 10.164 129.193 119.300 -0.452 0.000 2.265 137 C HA 0.450 4.910 4.460 -0.001 0.000 0.332 137 C C -1.478 173.082 174.990 -0.716 0.000 1.248 137 C CA -2.237 56.572 59.018 -0.350 0.000 1.727 137 C CB 0.211 27.888 27.740 -0.105 0.000 2.348 137 C HN 0.867 9.097 8.230 0.000 0.000 0.519 138 P HA -0.080 4.340 4.420 0.000 0.000 0.223 138 P C 1.318 178.503 177.300 -0.192 0.000 1.151 138 P CA 1.142 64.081 63.100 -0.269 0.000 0.787 138 P CB 0.088 31.750 31.700 -0.063 0.000 0.788 139 K N -0.292 120.035 120.400 -0.122 0.000 2.029 139 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 139 K C 0.925 177.499 176.600 -0.044 0.000 1.042 139 K CA 0.946 57.197 56.287 -0.059 0.000 0.949 139 K CB -0.319 32.173 32.500 -0.014 0.000 0.740 139 K HN 0.234 8.485 8.250 0.000 0.000 0.442 143 V N -0.118 119.677 119.914 -0.200 0.000 2.483 143 V HA 0.815 4.934 4.120 -0.001 0.000 0.295 143 V C -1.105 174.746 176.094 -0.405 0.000 1.035 143 V CA -0.233 62.004 62.300 -0.106 0.000 0.896 143 V CB 0.991 32.821 31.823 0.013 0.000 0.986 143 V HN 0.443 8.633 8.190 0.000 0.000 0.447 144 Y N 0.852 121.166 120.300 0.025 0.000 2.570 144 Y HA 0.670 5.219 4.550 -0.001 0.000 0.345 144 Y C 0.763 176.680 175.900 0.028 0.000 1.014 144 Y CA -0.866 57.247 58.100 0.022 0.000 1.063 144 Y CB 2.211 40.683 38.460 0.021 0.000 1.272 144 Y HN 0.672 8.952 8.280 0.000 0.000 0.477 145 T N 4.145 118.814 114.554 0.193 0.000 2.817 145 T HA 0.290 4.639 4.350 -0.001 0.000 0.293 145 T C -2.511 172.319 174.700 0.217 0.000 0.964 145 T CA -1.229 60.952 62.100 0.134 0.000 1.085 145 T CB 0.508 69.403 68.868 0.046 0.000 0.921 145 T HN 0.216 8.456 8.240 0.000 0.000 0.502 146 P HA 0.047 4.467 4.420 0.000 0.000 0.262 146 P C 0.807 178.328 177.300 0.369 0.000 1.182 146 P CA -0.167 63.149 63.100 0.359 0.000 0.761 146 P CB 0.520 32.509 31.700 0.482 0.000 0.795 147 K N 1.032 121.586 120.400 0.256 0.000 2.211 147 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 147 K C 0.733 177.399 176.600 0.110 0.000 1.050 147 K CA 0.733 57.128 56.287 0.181 0.000 0.945 147 K CB 0.011 32.584 32.500 0.123 0.000 0.732 147 K HN 0.270 8.520 8.250 0.000 0.000 0.451 148 S N 1.062 116.796 115.700 0.057 0.000 2.457 148 S HA 0.115 4.584 4.470 -0.001 0.000 0.289 148 S C 0.864 175.147 174.600 -0.528 0.000 1.163 148 S CA -0.537 57.562 58.200 -0.168 0.000 1.078 148 S CB 1.480 64.557 63.200 -0.205 0.000 0.987 148 S HN 0.422 8.732 8.310 0.000 0.000 0.482 149 S N 5.083 120.432 115.700 -0.585 0.000 2.469 149 S HA -0.183 4.286 4.470 -0.001 0.000 0.238 149 S C 1.749 176.051 174.600 -0.496 0.000 0.998 149 S CA 0.901 58.596 58.200 -0.841 0.000 0.957 149 S CB -0.513 62.535 63.200 -0.253 0.000 0.764 149 S HN 0.906 9.216 8.310 0.000 0.000 0.514 150 R N 0.850 121.083 120.500 -0.445 0.000 2.241 150 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 150 R C 1.247 177.333 176.300 -0.357 0.000 1.101 150 R CA 1.762 57.630 56.100 -0.385 0.000 0.995 150 R CB -0.820 29.186 30.300 -0.490 0.000 0.870 150 R HN 0.627 8.897 8.270 0.000 0.000 0.463 151 H N -0.969 117.970 119.070 -0.219 0.000 2.586 151 H HA 0.175 4.730 4.556 -0.001 0.000 0.273 151 H C 0.575 175.942 175.328 0.066 0.000 0.997 151 H CA 0.013 55.969 56.048 -0.153 0.000 1.177 151 H CB 0.314 29.937 29.762 -0.231 0.000 1.471 151 H HN 0.470 8.750 8.280 0.000 0.000 0.538 152 H N -0.620 118.488 119.070 0.064 0.000 2.556 152 H HA -0.003 4.553 4.556 -0.001 0.000 0.268 152 H C 0.468 175.597 175.328 -0.332 0.000 0.996 152 H CA 0.336 56.326 56.048 -0.097 0.000 1.157 152 H CB 0.328 29.998 29.762 -0.153 0.000 1.355 152 H HN 0.521 8.801 8.280 0.000 0.000 0.597 153 H N -1.020 118.152 119.070 0.170 0.000 2.649 153 H HA 0.172 4.727 4.556 -0.001 0.000 0.258 153 H C -0.205 175.223 175.328 0.168 0.000 1.165 153 H CA -0.158 55.973 56.048 0.138 0.000 1.006 153 H CB 0.847 30.673 29.762 0.106 0.000 1.743 153 H HN -0.002 8.278 8.280 0.000 0.000 0.609 154 T N 1.228 115.927 114.554 0.242 0.000 2.743 154 T HA 0.037 4.386 4.350 -0.001 0.000 0.292 154 T C -0.114 174.709 174.700 0.206 0.000 0.972 154 T CA -0.695 61.589 62.100 0.307 0.000 0.967 154 T CB 1.150 70.192 68.868 0.290 0.000 0.926 154 T HN 0.257 8.497 8.240 0.000 0.000 0.459 155 D N 2.487 122.963 120.400 0.125 0.000 2.417 155 D HA 0.075 4.714 4.640 -0.001 0.000 0.250 155 D C 1.393 177.666 176.300 -0.045 0.000 1.166 155 D CA 0.127 54.038 54.000 -0.148 0.000 0.881 155 D CB 1.311 41.722 40.800 -0.648 0.000 1.164 155 D HN 0.704 9.074 8.370 0.000 0.000 0.467 156 G N 2.973 111.781 108.800 0.013 0.000 2.471 156 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 156 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 156 G C 1.343 176.333 174.900 0.151 0.000 1.125 156 G CA 0.748 45.923 45.100 0.126 0.000 0.775 156 G HN 0.588 8.878 8.290 0.000 0.000 0.548 157 A N -0.042 122.769 122.820 -0.015 0.000 2.172 157 A HA 0.131 4.450 4.320 -0.001 0.000 0.216 157 A C 1.731 179.432 177.584 0.195 0.000 1.154 157 A CA 0.644 52.706 52.037 0.042 0.000 0.701 157 A CB -0.381 18.611 19.000 -0.013 0.000 0.789 157 A HN 0.381 8.531 8.150 0.000 0.000 0.465 158 Y N -2.165 118.229 120.300 0.156 0.000 2.490 158 Y HA 0.224 4.774 4.550 -0.001 0.000 0.281 158 Y C 1.077 176.729 175.900 -0.414 0.000 1.174 158 Y CA -0.493 57.583 58.100 -0.040 0.000 1.295 158 Y CB -0.579 37.911 38.460 0.050 0.000 1.062 158 Y HN 0.403 8.683 8.280 0.000 0.000 0.522 159 F N -1.124 118.916 119.950 0.151 0.000 2.581 159 F HA 0.526 5.052 4.527 -0.001 0.000 0.278 159 F C 1.443 177.250 175.800 0.013 0.000 1.000 159 F CA 0.384 58.388 58.000 0.007 0.000 1.230 159 F CB -0.022 38.937 39.000 -0.069 0.000 1.008 159 F HN -0.112 8.188 8.300 0.000 0.000 0.695 160 G N 0.399 109.327 108.800 0.213 0.000 2.690 160 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 160 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 160 G C 0.590 175.561 174.900 0.117 0.000 1.277 160 G CA -0.201 44.981 45.100 0.138 0.000 0.799 160 G HN 0.395 8.685 8.290 0.000 0.000 0.613 161 T N -2.075 112.527 114.554 0.079 0.000 3.023 161 T HA 0.275 4.624 4.350 -0.001 0.000 0.266 161 T C 2.050 176.781 174.700 0.051 0.000 1.093 161 T CA 1.761 63.893 62.100 0.054 0.000 1.129 161 T CB 0.288 69.185 68.868 0.048 0.000 0.899 161 T HN 1.876 10.116 8.240 0.000 0.000 0.491 162 G N -0.380 108.460 108.800 0.067 0.000 3.324 162 G HA2 0.279 4.238 3.960 -0.001 0.000 0.251 162 G HA3 0.279 4.238 3.960 -0.001 0.000 0.251 162 G C 0.700 175.606 174.900 0.010 0.000 1.072 162 G CA -0.282 44.858 45.100 0.066 0.000 0.787 162 G HN 0.376 8.666 8.290 0.000 0.000 0.537 163 F N 3.046 122.918 119.950 -0.130 0.000 2.051 163 F HA 0.045 4.571 4.527 -0.001 0.000 0.296 163 F C -0.246 175.382 175.800 -0.287 0.000 1.122 163 F CA 0.828 58.721 58.000 -0.179 0.000 1.201 163 F CB -0.902 38.009 39.000 -0.147 0.000 0.978 163 F HN 0.056 8.356 8.300 0.000 0.000 0.472 164 P HA -0.159 4.261 4.420 0.000 0.000 0.215 164 P C 0.385 177.243 177.300 -0.737 0.000 1.153 164 P CA 1.475 63.920 63.100 -1.092 0.000 0.853 164 P CB -0.272 30.905 31.700 -0.872 0.000 0.788 171 H N 0.154 119.248 119.070 0.039 0.000 2.439 171 H HA 0.296 4.851 4.556 -0.001 0.000 0.230 171 H C -2.145 173.356 175.328 0.287 0.000 1.420 171 H CA -1.323 54.813 56.048 0.147 0.000 1.305 171 H CB 1.191 30.977 29.762 0.041 0.000 1.667 171 H HN 0.291 8.571 8.280 0.000 0.000 0.515 172 P HA -0.208 4.212 4.420 0.000 0.000 0.218 172 P C 1.756 179.194 177.300 0.230 0.000 1.146 172 P CA 1.197 64.437 63.100 0.233 0.000 0.813 172 P CB 0.365 32.139 31.700 0.123 0.000 0.778 173 E N -1.161 119.183 120.200 0.239 0.000 2.409 173 E HA -0.187 4.162 4.350 -0.001 0.000 0.198 173 E C 0.877 177.510 176.600 0.054 0.000 1.024 173 E CA 1.215 57.682 56.400 0.112 0.000 0.861 173 E CB -1.005 28.722 29.700 0.046 0.000 0.788 173 E HN 0.360 8.720 8.360 0.000 0.000 0.521 174 Y N 0.853 121.293 120.300 0.234 0.000 2.482 174 Y HA 0.224 4.773 4.550 -0.001 0.000 0.270 174 Y C 1.145 177.197 175.900 0.252 0.000 1.152 174 Y CA -0.407 57.871 58.100 0.296 0.000 1.292 174 Y CB 0.129 38.819 38.460 0.383 0.000 1.070 174 Y HN -0.127 8.153 8.280 0.000 0.000 0.528 175 R N 2.230 122.858 120.500 0.213 0.000 2.458 175 R HA 0.068 4.407 4.340 -0.001 0.000 0.303 175 R C -2.583 173.677 176.300 -0.066 0.000 1.013 175 R CA -1.448 54.562 56.100 -0.150 0.000 1.026 175 R CB -0.090 30.141 30.300 -0.115 0.000 0.948 175 R HN -0.052 8.218 8.270 0.000 0.000 0.417 176 P HA -0.123 4.297 4.420 0.000 0.000 0.264 176 P C -0.705 176.577 177.300 -0.029 0.000 1.173 176 P CA 0.480 63.562 63.100 -0.029 0.000 0.761 176 P CB 0.472 32.143 31.700 -0.048 0.000 0.794 177 K N 1.501 121.895 120.400 -0.010 0.000 3.025 177 K HA 0.079 4.399 4.320 -0.001 0.000 0.260 177 K C 1.000 177.592 176.600 -0.014 0.000 1.023 177 K CA 0.396 56.676 56.287 -0.012 0.000 1.194 177 K CB -0.984 31.512 32.500 -0.008 0.000 1.094 177 K HN 0.400 8.650 8.250 0.000 0.000 0.460 178 R N 1.168 121.656 120.500 -0.020 0.000 2.834 178 R HA 0.263 4.603 4.340 -0.001 0.000 0.362 178 R C -1.944 174.343 176.300 -0.021 0.000 1.147 178 R CA -1.050 55.039 56.100 -0.018 0.000 1.125 178 R CB -1.136 29.155 30.300 -0.015 0.000 1.361 178 R HN 0.235 8.505 8.270 0.000 0.000 0.598 179 P HA 0.000 4.420 4.420 0.000 0.000 0.216 179 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 179 P CB 0.000 31.689 31.700 -0.018 0.000 0.726