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 1hdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVKKIAIFG ATGQTGLTTL AQAVQAGYEV TVLVRDSSRL PSEGPRPAHV DATA SEQUENCE VVGDVLQAAD VDKTVAGQDA VIVLLGTRND LSPTTVMSEG ARNIVAAMKA DATA SEQUENCE HGVDKVVACT SAFLLWDPTK VPPRLQAVTD DHIRMHKVLR ESGLKYVAVM DATA SEQUENCE PPHIGDQPLT GAYTVTLDGR GPSRVISKHD LGHFMLRCLT TDEYDGHSTY DATA SEQUENCE PSHQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 2.121 124.954 122.820 0.022 0.000 2.295 2 A HA 0.306 4.652 4.320 0.043 0.000 0.318 2 A C -0.312 177.307 177.584 0.059 0.000 1.134 2 A CA -0.692 51.367 52.037 0.036 0.000 0.827 2 A CB 1.335 20.346 19.000 0.020 0.000 1.136 2 A HN 0.205 8.364 8.150 0.014 0.000 0.493 3 V N 0.552 120.527 119.914 0.103 0.000 2.599 3 V HA -0.231 3.958 4.120 0.114 0.000 0.300 3 V C -0.329 175.887 176.094 0.204 0.000 1.034 3 V CA 0.966 63.360 62.300 0.156 0.000 1.115 3 V CB -0.605 31.330 31.823 0.187 0.000 0.934 3 V HN 0.413 8.665 8.190 0.103 0.000 0.485 4 K N 6.931 127.430 120.400 0.166 0.000 2.424 4 K HA 0.233 4.615 4.320 0.103 0.000 0.200 4 K C -1.122 175.609 176.600 0.219 0.000 1.279 4 K CA 0.042 56.416 56.287 0.145 0.000 0.918 4 K CB 3.496 36.025 32.500 0.048 0.000 1.287 4 K HN 0.513 9.159 8.250 0.132 -0.316 0.502 5 K N 0.430 120.919 120.400 0.150 0.000 2.240 5 K HA 0.624 5.236 4.320 0.136 -0.211 0.271 5 K C -0.766 175.882 176.600 0.081 0.000 1.018 5 K CA -0.698 55.658 56.287 0.115 0.000 0.874 5 K CB 1.241 33.783 32.500 0.070 0.000 1.098 5 K HN -0.372 8.295 8.250 0.121 -0.344 0.458 6 I N -1.301 119.298 120.570 0.049 0.000 2.828 6 I HA 1.010 5.361 4.170 -0.011 -0.188 0.302 6 I C -2.395 173.697 176.117 -0.042 0.000 1.101 6 I CA -3.105 58.182 61.300 -0.023 0.000 1.031 6 I CB 5.023 42.947 38.000 -0.126 0.000 1.231 6 I HN 0.275 8.529 8.210 0.073 0.000 0.427 7 A N 1.994 124.778 122.820 -0.060 0.000 2.305 7 A HA 1.006 5.446 4.320 -0.179 -0.227 0.322 7 A C -1.491 175.983 177.584 -0.184 0.000 1.187 7 A CA -2.498 49.444 52.037 -0.158 0.000 0.825 7 A CB 2.312 21.202 19.000 -0.183 0.000 1.164 7 A HN 0.020 8.154 8.150 -0.026 0.000 0.498 8 I N 0.990 121.389 120.570 -0.286 0.000 2.406 8 I HA 0.595 4.906 4.170 -0.092 -0.196 0.290 8 I C -1.216 174.667 176.117 -0.390 0.000 0.999 8 I CA -1.362 59.813 61.300 -0.208 0.000 1.124 8 I CB 2.371 40.297 38.000 -0.125 0.000 1.289 8 I HN 0.259 8.281 8.210 -0.313 0.000 0.441 9 F N 5.327 125.266 119.950 -0.018 0.000 2.421 9 F HA 0.271 4.793 4.527 -0.009 0.000 0.337 9 F C 0.814 176.608 175.800 -0.009 0.000 1.105 9 F CA -1.017 56.976 58.000 -0.011 0.000 1.049 9 F CB 1.598 40.593 39.000 -0.009 0.000 1.139 9 F HN 0.459 8.866 8.300 0.178 0.000 0.479 10 G N 2.188 111.070 108.800 0.136 0.000 2.160 10 G HA2 -0.515 3.573 3.960 0.083 0.000 0.244 10 G HA3 -0.515 3.486 3.960 0.068 0.000 0.244 10 G C -0.282 174.633 174.900 0.024 0.000 1.022 10 G CA 0.255 45.399 45.100 0.074 0.000 0.741 10 G HN 0.867 9.242 8.290 0.143 0.000 0.508 11 A N -1.779 121.037 122.820 -0.007 0.000 2.121 11 A HA -0.255 4.051 4.320 -0.022 0.000 0.218 11 A C -0.174 177.401 177.584 -0.015 0.000 1.154 11 A CA 2.327 54.350 52.037 -0.025 0.000 0.679 11 A CB -0.203 18.765 19.000 -0.054 0.000 0.795 11 A HN 0.260 8.399 8.150 -0.018 0.000 0.458 12 T N -7.018 107.532 114.554 -0.007 0.000 3.107 12 T HA -0.057 4.289 4.350 -0.007 0.000 0.249 12 T C 0.622 175.321 174.700 -0.003 0.000 1.096 12 T CA 0.244 62.342 62.100 -0.004 0.000 1.012 12 T CB -0.375 68.492 68.868 -0.001 0.000 0.977 12 T HN -0.180 8.015 8.240 -0.002 0.044 0.527 13 G N 0.938 109.737 108.800 -0.002 0.000 2.563 13 G HA2 0.077 4.037 3.960 -0.001 0.000 0.283 13 G HA3 0.077 4.035 3.960 -0.004 0.000 0.283 13 G C -0.606 174.280 174.900 -0.022 0.000 1.309 13 G CA -1.330 43.767 45.100 -0.006 0.000 1.022 13 G HN -0.703 7.528 8.290 0.001 0.059 0.501 14 Q N -1.123 118.657 119.800 -0.034 0.000 2.084 14 Q HA -0.242 4.066 4.340 -0.053 0.000 0.202 14 Q C 1.929 177.876 176.000 -0.088 0.000 0.978 14 Q CA 3.404 59.169 55.803 -0.062 0.000 0.844 14 Q CB 0.013 28.706 28.738 -0.075 0.000 0.898 14 Q HN 0.448 8.701 8.270 -0.028 0.000 0.426 15 T N 1.029 115.533 114.554 -0.082 0.000 2.896 15 T HA -0.215 4.059 4.350 -0.126 0.000 0.263 15 T C 1.776 176.445 174.700 -0.052 0.000 1.050 15 T CA 3.962 66.008 62.100 -0.089 0.000 1.140 15 T CB -0.790 68.028 68.868 -0.084 0.000 0.877 15 T HN 0.029 8.228 8.240 -0.068 0.000 0.457 16 G N 2.317 111.098 108.800 -0.032 0.000 2.422 16 G HA2 -0.268 3.925 3.960 -0.013 0.000 0.218 16 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.218 16 G C 1.021 175.912 174.900 -0.015 0.000 1.146 16 G CA 1.929 47.017 45.100 -0.019 0.000 0.769 16 G HN 0.104 8.376 8.290 -0.030 0.000 0.547 17 L N 0.260 121.475 121.223 -0.014 0.000 2.017 17 L HA -0.238 4.206 4.340 -0.001 -0.104 0.208 17 L C 2.330 179.213 176.870 0.022 0.000 1.073 17 L CA 2.800 57.641 54.840 0.001 0.000 0.745 17 L CB -0.134 41.926 42.059 0.003 0.000 0.894 17 L HN -0.012 8.189 8.230 -0.021 0.016 0.432 18 T N -2.092 112.480 114.554 0.030 0.000 2.942 18 T HA -0.242 4.178 4.350 0.116 0.000 0.265 18 T C 1.899 176.645 174.700 0.076 0.000 1.062 18 T CA 3.835 65.993 62.100 0.097 0.000 1.139 18 T CB -0.283 68.692 68.868 0.179 0.000 0.883 18 T HN -0.412 7.828 8.240 -0.001 0.000 0.468 19 T N 4.861 119.433 114.554 0.031 0.000 2.746 19 T HA -0.340 4.030 4.350 0.033 0.000 0.267 19 T C 1.426 176.129 174.700 0.005 0.000 1.039 19 T CA 5.331 67.440 62.100 0.014 0.000 1.142 19 T CB -0.278 68.578 68.868 -0.020 0.000 0.866 19 T HN -0.156 8.090 8.240 0.010 0.000 0.444 20 L N 1.357 122.579 121.223 -0.002 0.000 2.017 20 L HA -0.320 4.008 4.340 -0.020 0.000 0.208 20 L C 0.982 177.862 176.870 0.016 0.000 1.073 20 L CA 3.237 58.073 54.840 -0.007 0.000 0.745 20 L CB -0.854 41.196 42.059 -0.015 0.000 0.894 20 L HN 0.116 8.344 8.230 -0.003 0.000 0.432 21 A N -2.001 120.836 122.820 0.029 0.000 1.883 21 A HA -0.421 3.915 4.320 0.027 0.000 0.217 21 A C 2.114 179.729 177.584 0.052 0.000 1.186 21 A CA 3.111 55.170 52.037 0.037 0.000 0.624 21 A CB -0.731 18.296 19.000 0.044 0.000 0.822 21 A HN -0.220 7.948 8.150 0.031 0.000 0.444 22 Q N -1.319 118.522 119.800 0.069 0.000 2.084 22 Q HA -0.406 3.986 4.340 0.087 0.000 0.202 22 Q C 2.523 178.585 176.000 0.104 0.000 0.978 22 Q CA 3.003 58.859 55.803 0.089 0.000 0.844 22 Q CB -0.022 28.783 28.738 0.112 0.000 0.898 22 Q HN -0.091 8.222 8.270 0.070 0.000 0.426 23 A N -0.049 122.824 122.820 0.088 0.000 1.902 23 A HA -0.250 4.221 4.320 0.251 0.000 0.217 23 A C 2.052 179.761 177.584 0.208 0.000 1.181 23 A CA 3.281 55.412 52.037 0.157 0.000 0.623 23 A CB -0.730 18.276 19.000 0.009 0.000 0.818 23 A HN -0.044 8.139 8.150 0.055 0.000 0.443 24 V N -0.896 119.079 119.914 0.102 0.000 2.343 24 V HA -0.298 3.872 4.120 0.082 0.000 0.247 24 V C 3.008 179.135 176.094 0.054 0.000 1.051 24 V CA 3.339 65.680 62.300 0.069 0.000 1.036 24 V CB -0.713 31.126 31.823 0.026 0.000 0.654 24 V HN -0.113 8.119 8.190 0.071 0.000 0.451 25 Q N 1.083 120.915 119.800 0.053 0.000 2.170 25 Q HA -0.261 4.091 4.340 0.020 0.000 0.203 25 Q C 1.576 177.594 176.000 0.031 0.000 0.976 25 Q CA 2.383 58.207 55.803 0.035 0.000 0.858 25 Q CB -0.335 28.427 28.738 0.038 0.000 0.907 25 Q HN -0.171 8.135 8.270 0.059 0.000 0.433 26 A N -3.850 119.006 122.820 0.060 0.000 2.167 26 A HA -0.010 4.313 4.320 0.004 0.000 0.214 26 A C 0.125 177.643 177.584 -0.110 0.000 1.151 26 A CA 0.451 52.499 52.037 0.019 0.000 0.735 26 A CB 0.402 19.473 19.000 0.118 0.000 0.802 26 A HN -0.301 7.795 8.150 0.102 0.115 0.467 27 G N -3.377 105.374 108.800 -0.081 0.000 2.184 27 G HA2 -0.300 3.540 3.960 -0.200 0.000 0.206 27 G HA3 -0.300 3.609 3.960 -0.084 0.000 0.206 27 G C -0.460 174.330 174.900 -0.183 0.000 0.995 27 G CA -0.498 44.514 45.100 -0.148 0.000 0.651 27 G HN -0.568 7.548 8.290 -0.003 0.172 0.511 28 Y N -0.032 120.260 120.300 -0.013 0.000 2.397 28 Y HA -0.217 4.438 4.550 -0.007 -0.109 0.335 28 Y C -0.464 175.428 175.900 -0.014 0.000 1.213 28 Y CA 1.342 59.436 58.100 -0.011 0.000 1.391 28 Y CB 0.944 39.396 38.460 -0.013 0.000 1.293 28 Y HN -0.683 7.625 8.280 0.048 0.000 0.557 29 E N 2.001 122.297 120.200 0.160 0.000 2.001 29 E HA 0.191 4.570 4.350 0.048 0.000 0.279 29 E C -2.064 174.605 176.600 0.115 0.000 1.045 29 E CA -1.055 55.404 56.400 0.099 0.000 0.833 29 E CB 0.844 30.606 29.700 0.103 0.000 1.077 29 E HN 0.136 8.607 8.360 0.186 0.000 0.397 30 V N 8.302 128.252 119.914 0.060 0.000 2.435 30 V HA 0.630 4.957 4.120 0.038 -0.184 0.290 30 V C -0.452 175.665 176.094 0.039 0.000 1.030 30 V CA -1.769 60.551 62.300 0.035 0.000 0.881 30 V CB 1.676 33.501 31.823 0.002 0.000 0.983 30 V HN 0.275 8.475 8.190 0.018 0.000 0.445 31 T N 8.771 123.343 114.554 0.030 0.000 2.823 31 T HA 0.720 5.349 4.350 0.068 -0.238 0.279 31 T C -1.175 173.452 174.700 -0.121 0.000 0.998 31 T CA -0.921 61.186 62.100 0.011 0.000 0.994 31 T CB 1.670 70.540 68.868 0.003 0.000 0.960 31 T HN 0.608 8.850 8.240 0.004 0.000 0.448 32 V N 2.493 122.334 119.914 -0.123 0.000 2.769 32 V HA 0.910 5.033 4.120 -0.298 -0.182 0.312 32 V C -2.698 173.278 176.094 -0.197 0.000 1.061 32 V CA -3.544 58.638 62.300 -0.197 0.000 0.931 32 V CB 3.044 34.794 31.823 -0.123 0.000 1.010 32 V HN 0.590 8.739 8.190 -0.067 0.000 0.433 33 L N 5.513 126.571 121.223 -0.275 0.000 2.287 33 L HA 0.866 5.366 4.340 -0.088 -0.213 0.287 33 L C -1.639 175.199 176.870 -0.053 0.000 1.022 33 L CA -1.290 53.468 54.840 -0.137 0.000 0.814 33 L CB 1.294 43.298 42.059 -0.092 0.000 1.217 33 L HN -0.393 7.591 8.230 -0.409 0.000 0.420 34 V N 0.045 119.947 119.914 -0.020 0.000 2.789 34 V HA 0.509 4.634 4.120 0.008 0.000 0.311 34 V C -0.171 175.930 176.094 0.012 0.000 1.073 34 V CA -2.824 59.476 62.300 -0.001 0.000 0.921 34 V CB 3.655 35.471 31.823 -0.012 0.000 1.009 34 V HN 0.593 8.771 8.190 -0.020 0.000 0.426 35 R N 3.633 124.145 120.500 0.019 0.000 2.148 35 R HA -0.102 4.378 4.340 0.021 -0.127 0.223 35 R C -0.688 175.618 176.300 0.011 0.000 1.088 35 R CA 2.468 58.579 56.100 0.018 0.000 0.985 35 R CB 0.511 30.823 30.300 0.021 0.000 0.880 35 R HN 0.379 8.663 8.270 0.022 0.000 0.451 36 D N -3.024 117.381 120.400 0.008 0.000 2.386 36 D HA 0.117 4.760 4.640 0.005 0.000 0.247 36 D C 0.204 176.505 176.300 0.002 0.000 1.336 36 D CA -0.866 53.137 54.000 0.005 0.000 0.976 36 D CB 1.168 41.972 40.800 0.006 0.000 1.257 36 D HN -0.634 7.700 8.370 0.008 0.042 0.570 37 S N 4.014 119.714 115.700 0.000 0.000 2.474 37 S HA -0.109 4.358 4.470 -0.005 0.000 0.235 37 S C 1.718 176.317 174.600 -0.003 0.000 0.997 37 S CA 1.967 60.165 58.200 -0.003 0.000 0.949 37 S CB -0.302 62.896 63.200 -0.003 0.000 0.766 37 S HN 0.562 8.873 8.310 0.001 0.000 0.517 38 S N 2.545 118.245 115.700 -0.000 0.000 2.474 38 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 38 S C 1.258 175.858 174.600 -0.000 0.000 0.997 38 S CA 2.109 60.309 58.200 -0.000 0.000 0.949 38 S CB -0.685 62.515 63.200 0.001 0.000 0.766 38 S HN -0.214 8.285 8.310 0.001 -0.189 0.517 39 R N -0.716 119.783 120.500 -0.000 0.000 2.313 39 R HA 0.026 4.366 4.340 0.001 0.000 0.199 39 R C -0.083 176.216 176.300 -0.002 0.000 0.958 39 R CA -0.003 56.097 56.100 -0.000 0.000 1.047 39 R CB 0.240 30.541 30.300 0.001 0.000 0.955 39 R HN -0.631 7.587 8.270 -0.000 0.053 0.481 40 L N 0.166 121.387 121.223 -0.004 0.000 2.350 40 L HA 0.105 4.441 4.340 -0.007 0.000 0.275 40 L C -1.577 175.291 176.870 -0.004 0.000 1.099 40 L CA -2.030 52.806 54.840 -0.007 0.000 0.808 40 L CB -0.064 41.988 42.059 -0.011 0.000 1.149 40 L HN -0.863 7.201 8.230 -0.004 0.163 0.442 41 P HA 0.138 4.558 4.420 0.000 0.000 0.276 41 P C -0.605 176.693 177.300 -0.003 0.000 1.244 41 P CA -0.916 62.184 63.100 -0.001 0.000 0.801 41 P CB 1.207 32.909 31.700 0.003 0.000 1.006 42 S N 0.052 115.750 115.700 -0.002 0.000 2.387 42 S HA 0.008 4.474 4.470 -0.006 0.000 0.221 42 S C 0.726 175.324 174.600 -0.004 0.000 1.041 42 S CA 1.699 59.896 58.200 -0.004 0.000 0.959 42 S CB 0.115 63.313 63.200 -0.003 0.000 0.843 42 S HN 0.317 8.627 8.310 -0.001 0.000 0.488 43 E N 1.062 121.261 120.200 -0.001 0.000 2.392 43 E HA -0.038 4.311 4.350 -0.002 0.000 0.259 43 E C 0.337 176.937 176.600 0.000 0.000 1.108 43 E CA -0.073 56.326 56.400 -0.001 0.000 0.916 43 E CB 0.513 30.213 29.700 0.001 0.000 0.989 43 E HN -0.093 8.267 8.360 0.000 0.000 0.432 44 G N 2.124 110.924 108.800 -0.000 0.000 2.725 44 G HA2 -0.223 3.740 3.960 0.005 0.000 0.220 44 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 44 G C -3.122 171.777 174.900 -0.001 0.000 1.357 44 G CA -0.840 44.261 45.100 0.002 0.000 0.866 44 G HN 0.012 8.302 8.290 -0.001 0.000 0.548 45 P HA 0.075 4.492 4.420 -0.005 0.000 0.271 45 P C -1.177 176.119 177.300 -0.007 0.000 1.218 45 P CA -0.367 62.733 63.100 -0.001 0.000 0.780 45 P CB 0.539 32.245 31.700 0.009 0.000 0.901 46 R N 0.725 121.214 120.500 -0.017 0.000 2.670 46 R HA 0.280 4.606 4.340 -0.023 0.000 0.289 46 R C -1.787 174.487 176.300 -0.043 0.000 0.965 46 R CA -3.301 52.782 56.100 -0.028 0.000 0.899 46 R CB 0.536 30.817 30.300 -0.032 0.000 1.173 46 R HN 0.068 8.326 8.270 -0.019 0.000 0.456 47 P HA 0.054 4.439 4.420 -0.058 0.000 0.269 47 P C -1.065 176.155 177.300 -0.133 0.000 1.215 47 P CA -0.496 62.561 63.100 -0.070 0.000 0.780 47 P CB 0.785 32.450 31.700 -0.058 0.000 0.898 48 A N 1.323 124.015 122.820 -0.214 0.000 1.968 48 A HA -0.125 3.980 4.320 -0.359 0.000 0.217 48 A C -0.079 177.078 177.584 -0.712 0.000 1.169 48 A CA 1.397 53.144 52.037 -0.483 0.000 0.638 48 A CB 0.775 19.409 19.000 -0.610 0.000 0.812 48 A HN 0.066 8.121 8.150 -0.159 0.000 0.446 49 H N -3.032 116.019 119.070 -0.032 0.000 2.856 49 H HA 0.279 4.816 4.556 -0.031 0.000 0.355 49 H C -2.169 173.128 175.328 -0.052 0.000 1.079 49 H CA -1.079 54.945 56.048 -0.039 0.000 1.240 49 H CB 2.747 32.483 29.762 -0.043 0.000 1.701 49 H HN -0.372 7.801 8.280 -0.177 0.000 0.527 50 V N 4.088 124.038 119.914 0.060 0.000 2.444 50 V HA 0.359 4.607 4.120 -0.009 -0.133 0.294 50 V C -0.792 175.308 176.094 0.009 0.000 1.022 50 V CA -1.145 61.160 62.300 0.010 0.000 0.850 50 V CB 1.313 33.133 31.823 -0.005 0.000 0.992 50 V HN 0.316 8.551 8.190 0.075 0.000 0.426 51 V N 9.309 129.214 119.914 -0.014 0.000 2.398 51 V HA 0.207 4.325 4.120 -0.003 0.000 0.286 51 V C -1.555 174.533 176.094 -0.009 0.000 1.026 51 V CA -1.895 60.397 62.300 -0.012 0.000 0.868 51 V CB 1.631 33.440 31.823 -0.024 0.000 0.982 51 V HN 0.968 9.138 8.190 -0.033 0.000 0.443 52 V N 7.429 127.344 119.914 0.001 0.000 2.406 52 V HA 0.747 5.107 4.120 0.004 -0.237 0.272 52 V C 0.063 176.165 176.094 0.014 0.000 1.043 52 V CA -1.268 61.036 62.300 0.006 0.000 0.915 52 V CB -0.406 31.421 31.823 0.006 0.000 0.988 52 V HN 0.553 8.745 8.190 0.003 0.000 0.466 53 G N 7.184 115.997 108.800 0.022 0.000 2.336 53 G HA2 0.090 4.170 3.960 0.036 0.000 0.286 53 G HA3 0.090 4.066 3.960 0.026 0.000 0.286 53 G C -3.144 171.783 174.900 0.045 0.000 1.269 53 G CA 0.456 45.575 45.100 0.032 0.000 0.873 53 G HN 0.288 8.483 8.290 0.020 0.108 0.494 54 D N -0.823 119.609 120.400 0.053 0.000 2.780 54 D HA 0.381 5.056 4.640 0.059 0.000 0.242 54 D C 0.614 176.956 176.300 0.071 0.000 1.135 54 D CA -1.566 52.467 54.000 0.055 0.000 0.859 54 D CB 3.012 43.832 40.800 0.033 0.000 1.530 54 D HN -0.067 8.649 8.370 0.051 -0.316 0.493 55 V N 5.545 125.508 119.914 0.082 0.000 2.913 55 V HA -0.206 3.968 4.120 0.091 0.000 0.260 55 V C 0.350 176.442 176.094 -0.003 0.000 1.098 55 V CA 1.733 64.066 62.300 0.055 0.000 1.121 55 V CB 0.060 31.904 31.823 0.035 0.000 0.714 55 V HN 0.704 8.943 8.190 0.083 0.000 0.487 56 L N -3.411 117.815 121.223 0.005 0.000 2.554 56 L HA -0.077 4.250 4.340 -0.021 0.000 0.226 56 L C -0.282 176.587 176.870 -0.002 0.000 1.137 56 L CA 0.148 54.984 54.840 -0.007 0.000 0.863 56 L CB -0.418 41.638 42.059 -0.005 0.000 0.985 56 L HN -0.434 8.094 8.230 0.017 -0.288 0.451 57 Q N -1.407 118.400 119.800 0.012 0.000 2.368 57 Q HA 0.151 4.496 4.340 0.008 0.000 0.256 57 Q C -0.296 175.715 176.000 0.019 0.000 0.980 57 Q CA -1.592 54.219 55.803 0.015 0.000 0.887 57 Q CB 0.498 29.250 28.738 0.022 0.000 1.221 57 Q HN -0.617 7.494 8.270 0.021 0.172 0.458 58 A N 6.875 129.701 122.820 0.010 0.000 1.917 58 A HA -0.406 3.917 4.320 0.006 0.000 0.219 58 A C 0.679 178.282 177.584 0.033 0.000 1.182 58 A CA 3.629 55.674 52.037 0.013 0.000 0.633 58 A CB -0.273 18.729 19.000 0.004 0.000 0.819 58 A HN 0.813 8.965 8.150 0.005 0.000 0.448 59 A N -3.587 119.252 122.820 0.031 0.000 1.930 59 A HA -0.302 4.045 4.320 0.046 0.000 0.217 59 A C 1.780 179.393 177.584 0.047 0.000 1.175 59 A CA 2.983 55.043 52.037 0.039 0.000 0.627 59 A CB -0.783 18.234 19.000 0.029 0.000 0.815 59 A HN 0.391 8.539 8.150 0.024 0.017 0.443 60 D N -0.945 119.484 120.400 0.049 0.000 2.117 60 D HA -0.209 4.459 4.640 0.047 0.000 0.198 60 D C 2.224 178.584 176.300 0.100 0.000 0.982 60 D CA 2.916 56.953 54.000 0.061 0.000 0.828 60 D CB -0.463 40.373 40.800 0.061 0.000 0.967 60 D HN -0.665 7.715 8.370 0.043 0.015 0.464 61 V N 0.017 120.001 119.914 0.118 0.000 2.343 61 V HA -0.470 3.848 4.120 0.331 0.000 0.247 61 V C 1.724 177.907 176.094 0.149 0.000 1.051 61 V CA 4.023 66.432 62.300 0.182 0.000 1.036 61 V CB -0.516 31.343 31.823 0.061 0.000 0.654 61 V HN -0.490 7.752 8.190 0.087 0.000 0.451 62 D N -0.137 120.324 120.400 0.101 0.000 2.123 62 D HA -0.360 4.366 4.640 0.143 0.000 0.196 62 D C 2.223 178.539 176.300 0.026 0.000 0.992 62 D CA 4.002 58.070 54.000 0.113 0.000 0.833 62 D CB 0.178 41.066 40.800 0.146 0.000 0.954 62 D HN 0.134 8.555 8.370 0.085 0.000 0.455 63 K N -4.142 116.271 120.400 0.021 0.000 2.147 63 K HA -0.228 4.055 4.320 -0.061 0.000 0.205 63 K C 1.106 177.667 176.600 -0.065 0.000 1.049 63 K CA 2.591 58.858 56.287 -0.033 0.000 0.936 63 K CB 0.004 32.499 32.500 -0.009 0.000 0.722 63 K HN -0.504 7.774 8.250 0.046 0.000 0.446 64 T N -1.364 113.185 114.554 -0.009 0.000 2.896 64 T HA -0.124 4.177 4.350 -0.082 0.000 0.263 64 T C 1.168 175.847 174.700 -0.035 0.000 1.050 64 T CA 2.646 64.724 62.100 -0.036 0.000 1.140 64 T CB 0.368 69.225 68.868 -0.018 0.000 0.877 64 T HN -0.859 7.274 8.240 0.044 0.134 0.457 65 V N 0.076 120.004 119.914 0.024 0.000 2.788 65 V HA -0.182 3.971 4.120 0.055 0.000 0.251 65 V C -0.131 175.864 176.094 -0.165 0.000 1.068 65 V CA 0.711 63.019 62.300 0.014 0.000 1.090 65 V CB -0.427 31.466 31.823 0.118 0.000 0.710 65 V HN -0.348 7.875 8.190 0.056 0.000 0.467 66 A N -1.354 121.212 122.820 -0.423 0.000 2.580 66 A HA -0.268 3.417 4.320 -1.058 0.000 0.244 66 A C 0.169 177.588 177.584 -0.276 0.000 1.045 66 A CA 1.667 53.296 52.037 -0.681 0.000 0.761 66 A CB -0.219 18.370 19.000 -0.686 0.000 0.962 66 A HN -0.596 7.329 8.150 -0.375 0.000 0.512 67 G N 1.123 109.827 108.800 -0.161 0.000 2.179 67 G HA2 -0.364 3.541 3.960 -0.091 0.000 0.260 67 G HA3 -0.364 3.577 3.960 -0.031 0.000 0.260 67 G C -0.018 174.860 174.900 -0.035 0.000 0.977 67 G CA 0.186 45.243 45.100 -0.071 0.000 0.641 67 G HN 0.499 8.703 8.290 -0.144 0.000 0.533 68 Q N -0.659 119.123 119.800 -0.029 0.000 2.312 68 Q HA -0.016 4.327 4.340 0.005 0.000 0.236 68 Q C -0.811 175.205 176.000 0.027 0.000 0.965 68 Q CA -1.022 54.783 55.803 0.003 0.000 0.894 68 Q CB 0.633 29.375 28.738 0.007 0.000 1.225 68 Q HN -0.587 7.594 8.270 -0.047 0.061 0.478 69 D N -0.968 119.455 120.400 0.038 0.000 2.301 69 D HA -0.019 4.647 4.640 0.044 0.000 0.206 69 D C -0.559 175.766 176.300 0.042 0.000 0.979 69 D CA 1.653 55.681 54.000 0.046 0.000 0.874 69 D CB 1.783 42.620 40.800 0.062 0.000 0.968 69 D HN 0.196 8.478 8.370 0.041 0.112 0.510 70 A N -4.778 118.062 122.820 0.033 0.000 2.601 70 A HA 0.503 4.983 4.320 0.038 -0.137 0.291 70 A C -2.669 174.930 177.584 0.026 0.000 1.075 70 A CA -0.672 51.380 52.037 0.026 0.000 0.671 70 A CB 3.155 22.158 19.000 0.004 0.000 1.277 70 A HN -0.808 7.360 8.150 0.029 0.000 0.417 71 V N -0.985 118.957 119.914 0.046 0.000 2.656 71 V HA 0.746 5.092 4.120 0.086 -0.175 0.307 71 V C -1.594 174.542 176.094 0.070 0.000 1.051 71 V CA -1.995 60.361 62.300 0.093 0.000 0.893 71 V CB 3.435 35.358 31.823 0.167 0.000 0.999 71 V HN 0.059 8.276 8.190 0.045 0.000 0.426 72 I N 6.413 127.023 120.570 0.066 0.000 2.404 72 I HA 0.576 4.973 4.170 0.035 -0.206 0.293 72 I C -1.368 174.832 176.117 0.139 0.000 0.992 72 I CA -1.434 59.894 61.300 0.047 0.000 1.149 72 I CB 2.843 40.821 38.000 -0.036 0.000 1.315 72 I HN 0.686 8.932 8.210 0.059 0.000 0.446 73 V N 6.800 126.784 119.914 0.117 0.000 2.378 73 V HA 0.258 4.512 4.120 0.224 0.000 0.288 73 V C -1.753 174.394 176.094 0.088 0.000 1.016 73 V CA -0.888 61.495 62.300 0.138 0.000 0.840 73 V CB 0.570 32.438 31.823 0.077 0.000 0.994 73 V HN 0.715 8.955 8.190 0.083 0.000 0.431 74 L N 5.811 127.092 121.223 0.097 0.000 3.347 74 L HA 0.288 4.655 4.340 0.045 0.000 0.306 74 L C -0.422 176.492 176.870 0.073 0.000 1.301 74 L CA -1.035 53.841 54.840 0.059 0.000 0.985 74 L CB 0.314 42.389 42.059 0.026 0.000 1.400 74 L HN 0.350 8.663 8.230 0.138 0.000 0.601 75 L N -0.444 120.835 121.223 0.093 0.000 2.483 75 L HA -0.138 4.252 4.340 0.083 0.000 0.275 75 L C -0.041 176.879 176.870 0.083 0.000 1.220 75 L CA 0.834 55.724 54.840 0.083 0.000 0.833 75 L CB 0.203 42.302 42.059 0.067 0.000 1.102 75 L HN -0.088 8.202 8.230 0.100 0.000 0.490 76 G N -0.157 108.680 108.800 0.062 0.000 2.488 76 G HA2 0.287 4.287 3.960 0.067 0.000 0.301 76 G HA3 0.287 4.288 3.960 0.069 0.000 0.301 76 G C -1.212 173.703 174.900 0.025 0.000 1.339 76 G CA 0.016 45.151 45.100 0.058 0.000 0.803 76 G HN -0.075 8.246 8.290 0.052 0.000 0.482 77 T N -2.387 112.175 114.554 0.013 0.000 3.182 77 T HA 0.135 4.487 4.350 0.003 0.000 0.277 77 T C 0.598 175.304 174.700 0.010 0.000 1.013 77 T CA -0.903 61.198 62.100 0.002 0.000 0.900 77 T CB 0.606 69.463 68.868 -0.019 0.000 1.098 77 T HN 0.150 8.402 8.240 0.020 0.000 0.543 78 R N 0.374 120.884 120.500 0.017 0.000 3.869 78 R HA -0.424 3.926 4.340 0.017 0.000 0.424 78 R C -0.537 175.775 176.300 0.020 0.000 0.241 78 R CA 2.090 58.200 56.100 0.017 0.000 1.351 78 R CB -1.309 28.998 30.300 0.013 0.000 0.979 78 R HN 0.032 8.315 8.270 0.021 0.000 0.572 79 N N 1.164 119.875 118.700 0.018 0.000 2.270 79 N HA 0.068 4.825 4.740 0.029 0.000 0.198 79 N C -1.100 174.420 175.510 0.016 0.000 1.117 79 N CA 0.030 53.093 53.050 0.021 0.000 0.845 79 N CB 0.049 38.548 38.487 0.020 0.000 0.980 79 N HN 0.089 8.478 8.380 0.015 0.000 0.486 80 D N 0.888 121.294 120.400 0.010 0.000 2.339 80 D HA 0.041 4.683 4.640 0.004 0.000 0.241 80 D C -0.577 175.722 176.300 -0.002 0.000 1.183 80 D CA -0.015 53.986 54.000 0.003 0.000 0.859 80 D CB 0.108 40.907 40.800 -0.001 0.000 1.067 80 D HN -0.447 7.845 8.370 0.010 0.084 0.484 81 L N 4.662 125.884 121.223 -0.001 0.000 2.667 81 L HA 0.157 4.491 4.340 -0.010 0.000 0.232 81 L C -0.272 176.588 176.870 -0.016 0.000 1.138 81 L CA -1.009 53.827 54.840 -0.006 0.000 0.921 81 L CB -0.221 41.840 42.059 0.003 0.000 1.180 81 L HN 0.214 8.445 8.230 0.001 0.000 0.487 82 S N 0.907 116.598 115.700 -0.015 0.000 2.600 82 S HA 0.170 4.631 4.470 -0.016 0.000 0.265 82 S C -1.728 172.857 174.600 -0.025 0.000 1.325 82 S CA -1.874 56.316 58.200 -0.017 0.000 1.002 82 S CB -0.801 62.391 63.200 -0.012 0.000 0.921 82 S HN -0.548 7.970 8.310 -0.012 -0.216 0.554 83 P HA -0.058 4.343 4.420 -0.032 0.000 0.264 83 P C -1.253 176.030 177.300 -0.028 0.000 1.179 83 P CA 0.778 63.862 63.100 -0.027 0.000 0.763 83 P CB 0.185 31.872 31.700 -0.020 0.000 0.806 84 T N 3.157 117.690 114.554 -0.035 0.000 2.957 84 T HA 0.160 4.493 4.350 -0.029 0.000 0.336 84 T C -0.979 173.698 174.700 -0.039 0.000 1.462 84 T CA -0.640 61.438 62.100 -0.037 0.000 1.073 84 T CB 1.635 70.475 68.868 -0.048 0.000 1.319 84 T HN 0.201 8.419 8.240 -0.037 0.000 0.485 85 T N 4.106 118.641 114.554 -0.033 0.000 3.170 85 T HA 0.283 4.959 4.350 -0.034 -0.347 0.288 85 T C 0.845 175.526 174.700 -0.032 0.000 0.992 85 T CA -0.467 61.614 62.100 -0.031 0.000 0.909 85 T CB 0.685 69.538 68.868 -0.025 0.000 1.133 85 T HN 0.432 8.655 8.240 -0.029 0.000 0.530 86 V N 4.593 124.488 119.914 -0.032 0.000 2.255 86 V HA -0.509 3.597 4.120 -0.024 0.000 0.247 86 V C 1.369 177.445 176.094 -0.030 0.000 1.051 86 V CA 4.842 67.126 62.300 -0.026 0.000 1.018 86 V CB -0.873 30.939 31.823 -0.019 0.000 0.641 86 V HN -0.487 7.682 8.190 -0.034 0.000 0.445 87 M N -2.228 117.354 119.600 -0.030 0.000 2.086 87 M HA -0.421 4.049 4.480 -0.016 0.000 0.261 87 M C 2.192 178.474 176.300 -0.029 0.000 1.067 87 M CA 4.382 59.671 55.300 -0.018 0.000 1.116 87 M CB -0.630 31.973 32.600 0.005 0.000 1.348 87 M HN -0.344 8.009 8.290 -0.038 -0.086 0.407 88 S N -0.729 114.954 115.700 -0.027 0.000 2.383 88 S HA -0.279 4.171 4.470 -0.033 0.000 0.227 88 S C 2.222 176.790 174.600 -0.052 0.000 1.026 88 S CA 3.362 61.542 58.200 -0.033 0.000 0.981 88 S CB -1.074 62.114 63.200 -0.019 0.000 0.818 88 S HN -0.267 8.305 8.310 -0.027 -0.278 0.472 89 E N 2.127 122.299 120.200 -0.048 0.000 2.106 89 E HA -0.223 4.095 4.350 -0.052 0.000 0.192 89 E C 2.410 178.966 176.600 -0.073 0.000 0.984 89 E CA 2.199 58.567 56.400 -0.052 0.000 0.806 89 E CB -0.534 29.143 29.700 -0.039 0.000 0.750 89 E HN 0.056 8.392 8.360 -0.040 0.000 0.458 90 G N -1.171 107.580 108.800 -0.082 0.000 2.440 90 G HA2 -0.296 3.588 3.960 -0.127 0.000 0.218 90 G HA3 -0.296 3.763 3.960 -0.125 -0.174 0.218 90 G C 0.906 175.691 174.900 -0.192 0.000 1.154 90 G CA 1.940 46.962 45.100 -0.130 0.000 0.767 90 G HN 0.134 8.385 8.290 -0.065 0.000 0.552 91 A N 2.019 124.745 122.820 -0.157 0.000 1.933 91 A HA -0.398 3.784 4.320 -0.229 0.000 0.218 91 A C 1.991 179.480 177.584 -0.159 0.000 1.175 91 A CA 2.760 54.691 52.037 -0.177 0.000 0.628 91 A CB -0.609 18.308 19.000 -0.138 0.000 0.814 91 A HN 0.019 8.029 8.150 -0.118 0.069 0.444 92 R N -1.784 118.645 120.500 -0.119 0.000 2.091 92 R HA -0.452 3.828 4.340 -0.099 0.000 0.238 92 R C 2.634 178.874 176.300 -0.099 0.000 1.136 92 R CA 3.819 59.861 56.100 -0.098 0.000 0.959 92 R CB -0.368 29.889 30.300 -0.072 0.000 0.856 92 R HN -0.067 8.140 8.270 -0.105 0.000 0.437 93 N N -0.276 118.359 118.700 -0.109 0.000 2.188 93 N HA -0.224 4.475 4.740 -0.068 0.000 0.184 93 N C 2.336 177.772 175.510 -0.124 0.000 1.018 93 N CA 2.881 55.872 53.050 -0.098 0.000 0.858 93 N CB -0.419 38.014 38.487 -0.091 0.000 0.989 93 N HN -0.528 7.784 8.380 -0.113 0.000 0.426 94 I N 0.750 121.191 120.570 -0.215 0.000 2.179 94 I HA -0.515 3.515 4.170 -0.234 0.000 0.242 94 I C 1.597 177.639 176.117 -0.125 0.000 1.088 94 I CA 4.593 65.743 61.300 -0.249 0.000 1.357 94 I CB -0.101 37.638 38.000 -0.434 0.000 1.051 94 I HN 0.007 7.996 8.210 -0.244 0.075 0.409 95 V N 0.185 120.026 119.914 -0.121 0.000 2.343 95 V HA -0.486 3.587 4.120 -0.078 0.000 0.247 95 V C 1.477 177.540 176.094 -0.051 0.000 1.051 95 V CA 4.729 66.977 62.300 -0.086 0.000 1.036 95 V CB -0.533 31.229 31.823 -0.103 0.000 0.654 95 V HN -0.116 7.987 8.190 -0.144 0.000 0.451 96 A N -1.418 121.372 122.820 -0.049 0.000 1.933 96 A HA -0.314 3.986 4.320 -0.032 0.000 0.218 96 A C 1.785 179.368 177.584 -0.002 0.000 1.175 96 A CA 3.224 55.243 52.037 -0.030 0.000 0.628 96 A CB -0.991 17.990 19.000 -0.032 0.000 0.814 96 A HN -0.366 7.746 8.150 -0.064 0.000 0.444 97 A N -1.246 121.588 122.820 0.024 0.000 1.930 97 A HA -0.202 4.199 4.320 0.136 0.000 0.217 97 A C 2.008 179.682 177.584 0.151 0.000 1.175 97 A CA 2.553 54.659 52.037 0.115 0.000 0.627 97 A CB -0.419 18.655 19.000 0.125 0.000 0.815 97 A HN -0.237 7.911 8.150 -0.002 0.000 0.443 98 M N -1.688 117.958 119.600 0.077 0.000 2.086 98 M HA -0.551 3.995 4.480 0.111 0.000 0.261 98 M C 2.448 178.782 176.300 0.058 0.000 1.067 98 M CA 4.311 59.657 55.300 0.076 0.000 1.116 98 M CB -0.001 32.620 32.600 0.034 0.000 1.348 98 M HN -0.047 8.266 8.290 0.038 0.000 0.407 99 K N -1.702 118.708 120.400 0.017 0.000 2.097 99 K HA -0.216 4.104 4.320 0.000 0.000 0.205 99 K C 2.761 179.341 176.600 -0.033 0.000 1.050 99 K CA 2.895 59.178 56.287 -0.007 0.000 0.938 99 K CB -0.201 32.286 32.500 -0.021 0.000 0.718 99 K HN -0.279 7.976 8.250 0.008 0.000 0.442 100 A N -1.598 121.185 122.820 -0.062 0.000 2.015 100 A HA -0.133 4.087 4.320 -0.166 0.000 0.219 100 A C 1.049 178.424 177.584 -0.348 0.000 1.163 100 A CA 2.439 54.356 52.037 -0.200 0.000 0.646 100 A CB -0.229 18.621 19.000 -0.250 0.000 0.806 100 A HN -0.128 8.005 8.150 -0.029 0.000 0.448 101 H N -5.915 113.156 119.070 0.002 0.000 2.672 101 H HA 0.160 4.717 4.556 0.003 0.000 0.277 101 H C 0.471 175.803 175.328 0.006 0.000 1.074 101 H CA -0.330 55.721 56.048 0.005 0.000 1.173 101 H CB 1.326 31.094 29.762 0.010 0.000 1.558 101 H HN -0.611 7.554 8.280 0.060 0.151 0.539 102 G N -0.076 108.767 108.800 0.073 0.000 2.143 102 G HA2 -0.352 3.638 3.960 0.049 0.000 0.248 102 G HA3 -0.352 3.626 3.960 0.031 0.000 0.248 102 G C -0.617 174.318 174.900 0.059 0.000 0.991 102 G CA 0.346 45.477 45.100 0.051 0.000 0.689 102 G HN -0.347 7.970 8.290 0.045 0.000 0.522 103 V N 0.078 120.035 119.914 0.073 0.000 2.465 103 V HA 0.010 4.163 4.120 0.056 0.000 0.279 103 V C -1.412 174.710 176.094 0.047 0.000 1.045 103 V CA -0.371 61.966 62.300 0.062 0.000 0.938 103 V CB 0.227 32.093 31.823 0.073 0.000 0.986 103 V HN -0.442 7.761 8.190 0.090 0.041 0.467 104 D N 4.105 124.531 120.400 0.043 0.000 2.527 104 D HA 0.056 4.716 4.640 0.034 0.000 0.224 104 D C -1.653 174.675 176.300 0.046 0.000 1.217 104 D CA -0.462 53.561 54.000 0.038 0.000 0.819 104 D CB 1.327 42.147 40.800 0.033 0.000 1.061 104 D HN 0.112 8.508 8.370 0.044 0.000 0.515 105 K N 0.343 120.773 120.400 0.050 0.000 2.507 105 K HA 0.745 5.305 4.320 0.070 -0.198 0.252 105 K C -2.327 174.311 176.600 0.064 0.000 0.943 105 K CA -1.590 54.733 56.287 0.059 0.000 0.808 105 K CB 2.337 34.865 32.500 0.047 0.000 1.142 105 K HN -0.643 7.636 8.250 0.048 0.000 0.426 106 V N 7.205 127.175 119.914 0.094 0.000 2.686 106 V HA 0.900 5.286 4.120 0.078 -0.220 0.306 106 V C -3.219 172.976 176.094 0.168 0.000 1.065 106 V CA -2.845 59.518 62.300 0.105 0.000 0.894 106 V CB 4.393 36.254 31.823 0.065 0.000 1.004 106 V HN 0.814 9.075 8.190 0.119 0.000 0.424 107 V N 8.992 128.971 119.914 0.108 0.000 2.350 107 V HA 0.477 4.834 4.120 0.116 -0.167 0.285 107 V C -2.243 173.911 176.094 0.100 0.000 1.014 107 V CA -1.898 60.450 62.300 0.079 0.000 0.831 107 V CB 0.773 32.569 31.823 -0.045 0.000 1.000 107 V HN 0.601 8.836 8.190 0.076 0.000 0.433 108 A N 6.677 129.610 122.820 0.188 0.000 2.393 108 A HA 0.626 5.174 4.320 0.105 -0.165 0.306 108 A C -2.282 175.377 177.584 0.125 0.000 1.050 108 A CA -2.173 49.965 52.037 0.170 0.000 0.724 108 A CB 3.736 22.862 19.000 0.211 0.000 1.248 108 A HN 0.579 8.876 8.150 0.245 0.000 0.424 109 C N 5.459 124.790 119.300 0.052 0.000 2.347 109 C HA 0.919 5.571 4.460 -0.037 -0.214 0.353 109 C C 0.660 175.606 174.990 -0.073 0.000 1.273 109 C CA -1.470 57.536 59.018 -0.020 0.000 1.861 109 C CB -0.851 26.869 27.740 -0.034 0.000 2.420 109 C HN 0.228 8.490 8.230 0.054 0.000 0.542 110 T N 5.837 120.271 114.554 -0.201 0.000 2.312 110 T HA 0.215 4.145 4.350 -0.701 0.000 0.175 110 T C -1.104 173.189 174.700 -0.678 0.000 0.727 110 T CA -0.738 61.040 62.100 -0.536 0.000 1.333 110 T CB 1.615 70.283 68.868 -0.333 0.000 2.928 110 T HN 0.510 8.650 8.240 -0.167 0.000 0.403 111 S N -1.510 113.884 115.700 -0.510 0.000 2.567 111 S HA 0.145 4.500 4.470 -0.377 -0.111 0.270 111 S C -0.688 173.656 174.600 -0.428 0.000 1.152 111 S CA -0.528 57.427 58.200 -0.409 0.000 0.835 111 S CB 1.809 64.838 63.200 -0.285 0.000 1.115 111 S HN -0.497 7.554 8.310 -0.432 0.000 0.459 112 A N 4.387 126.832 122.820 -0.624 0.000 2.131 112 A HA -0.088 3.866 4.320 -0.701 -0.054 0.220 112 A C 1.151 178.057 177.584 -1.130 0.000 1.158 112 A CA 2.465 53.904 52.037 -0.997 0.000 0.665 112 A CB -0.186 17.944 19.000 -1.451 0.000 0.795 112 A HN 0.634 8.330 8.150 -0.601 0.093 0.460 113 F N -3.731 115.894 119.950 -0.542 0.000 2.307 113 F HA -0.271 4.212 4.527 -0.072 0.000 0.301 113 F C 1.099 176.816 175.800 -0.137 0.000 1.076 113 F CA 2.568 60.456 58.000 -0.187 0.000 1.383 113 F CB -0.701 38.298 39.000 -0.002 0.000 1.055 113 F HN -0.417 7.409 8.300 -0.725 0.039 0.526 114 L N -3.780 117.404 121.223 -0.065 0.000 2.599 114 L HA -0.120 4.229 4.340 0.015 0.000 0.230 114 L C 0.604 177.412 176.870 -0.102 0.000 1.141 114 L CA 1.787 56.586 54.840 -0.070 0.000 0.877 114 L CB -0.442 41.522 42.059 -0.158 0.000 1.009 114 L HN -0.464 7.624 8.230 -0.166 0.043 0.447 115 L N -3.334 117.782 121.223 -0.178 0.000 2.547 115 L HA 0.046 4.354 4.340 -0.054 0.000 0.218 115 L C 0.743 177.646 176.870 0.056 0.000 1.048 115 L CA 0.917 55.686 54.840 -0.117 0.000 0.859 115 L CB 1.239 43.158 42.059 -0.233 0.000 1.128 115 L HN -0.475 7.392 8.230 -0.302 0.183 0.483 116 W N -1.739 119.552 121.300 -0.015 0.000 2.049 116 W HA -0.061 4.578 4.660 -0.036 0.000 0.356 116 W C -0.294 176.256 176.519 0.051 0.000 1.323 116 W CA -1.651 55.699 57.345 0.008 0.000 1.336 116 W CB -0.084 29.401 29.460 0.042 0.000 1.176 116 W HN -0.558 7.558 8.180 -0.107 0.000 0.623 117 D N 0.211 120.778 120.400 0.279 0.000 2.472 117 D HA -0.055 4.665 4.640 0.134 0.000 0.248 117 D C -0.059 176.347 176.300 0.176 0.000 1.174 117 D CA -1.278 52.822 54.000 0.167 0.000 0.883 117 D CB 0.798 41.660 40.800 0.104 0.000 1.149 117 D HN -0.008 8.517 8.370 0.259 0.000 0.488 118 P HA 0.010 4.516 4.420 0.142 0.000 0.241 118 P C -0.022 177.319 177.300 0.069 0.000 1.191 118 P CA 0.843 64.009 63.100 0.110 0.000 0.771 118 P CB 0.368 32.118 31.700 0.083 0.000 0.929 119 T N -4.969 109.623 114.554 0.063 0.000 3.107 119 T HA 0.062 4.425 4.350 0.022 0.000 0.249 119 T C 0.608 175.327 174.700 0.031 0.000 1.096 119 T CA 0.436 62.557 62.100 0.035 0.000 1.012 119 T CB 0.022 68.907 68.868 0.029 0.000 0.977 119 T HN -0.124 8.408 8.240 0.074 -0.248 0.527 120 K N 2.532 122.968 120.400 0.061 0.000 3.167 120 K HA 0.242 4.587 4.320 0.041 0.000 0.208 120 K C -1.662 174.992 176.600 0.090 0.000 1.159 120 K CA -0.143 56.189 56.287 0.075 0.000 1.018 120 K CB 0.788 33.347 32.500 0.098 0.000 0.927 120 K HN -0.604 7.609 8.250 0.090 0.091 0.476 121 V N 1.342 121.214 119.914 -0.070 0.000 2.370 121 V HA 0.256 3.966 4.120 -0.683 0.000 0.279 121 V C -2.087 173.856 176.094 -0.251 0.000 1.029 121 V CA -4.038 58.025 62.300 -0.394 0.000 0.870 121 V CB 0.321 31.862 31.823 -0.471 0.000 0.984 121 V HN -0.175 7.982 8.190 -0.056 0.000 0.451 122 P HA 0.164 4.556 4.420 -0.047 0.000 0.265 122 P C -1.090 176.148 177.300 -0.103 0.000 1.193 122 P CA -0.905 62.141 63.100 -0.090 0.000 0.765 122 P CB -0.187 31.503 31.700 -0.018 0.000 0.823 123 P HA -0.287 4.098 4.420 -0.059 0.000 0.216 123 P C 1.180 178.453 177.300 -0.046 0.000 1.154 123 P CA 2.384 65.453 63.100 -0.051 0.000 0.865 123 P CB 0.113 31.796 31.700 -0.028 0.000 0.789 124 R N -4.182 116.300 120.500 -0.031 0.000 2.237 124 R HA -0.170 4.160 4.340 -0.017 0.000 0.219 124 R C 0.699 176.986 176.300 -0.022 0.000 1.080 124 R CA 2.355 58.445 56.100 -0.017 0.000 0.995 124 R CB -1.039 29.262 30.300 0.001 0.000 0.875 124 R HN 0.225 8.459 8.270 -0.025 0.021 0.462 125 L N -2.625 118.568 121.223 -0.049 0.000 2.640 125 L HA 0.276 4.609 4.340 -0.013 0.000 0.230 125 L C 0.703 177.517 176.870 -0.095 0.000 1.123 125 L CA -0.525 54.283 54.840 -0.053 0.000 0.900 125 L CB -0.040 41.987 42.059 -0.052 0.000 1.146 125 L HN -0.350 7.692 8.230 -0.069 0.147 0.484 126 Q N 1.215 120.956 119.800 -0.099 0.000 2.084 126 Q HA -0.385 3.883 4.340 -0.120 0.000 0.202 126 Q C 1.234 177.200 176.000 -0.056 0.000 0.978 126 Q CA 2.980 58.728 55.803 -0.090 0.000 0.844 126 Q CB -0.658 28.037 28.738 -0.072 0.000 0.898 126 Q HN -0.511 7.537 8.270 -0.087 0.170 0.426 127 A N -1.386 121.406 122.820 -0.048 0.000 1.902 127 A HA -0.215 4.083 4.320 -0.038 0.000 0.217 127 A C 1.692 179.238 177.584 -0.063 0.000 1.181 127 A CA 3.121 55.132 52.037 -0.044 0.000 0.623 127 A CB -1.121 17.857 19.000 -0.037 0.000 0.818 127 A HN 0.345 8.467 8.150 -0.046 0.000 0.443 128 V N -2.107 117.759 119.914 -0.079 0.000 2.343 128 V HA -0.425 3.588 4.120 -0.179 0.000 0.247 128 V C 2.124 178.100 176.094 -0.196 0.000 1.051 128 V CA 3.692 65.898 62.300 -0.156 0.000 1.036 128 V CB -0.827 30.919 31.823 -0.128 0.000 0.654 128 V HN -0.018 8.136 8.190 -0.061 0.000 0.451 129 T N 3.101 117.632 114.554 -0.038 0.000 2.759 129 T HA -0.276 4.226 4.350 0.253 0.000 0.269 129 T C 2.129 176.866 174.700 0.061 0.000 1.042 129 T CA 5.013 67.167 62.100 0.090 0.000 1.140 129 T CB -0.662 68.239 68.868 0.055 0.000 0.864 129 T HN -0.175 8.045 8.240 -0.033 0.000 0.455 130 D N 0.335 120.737 120.400 0.004 0.000 2.144 130 D HA -0.223 4.438 4.640 0.035 0.000 0.199 130 D C 2.018 178.326 176.300 0.014 0.000 0.984 130 D CA 3.782 57.790 54.000 0.014 0.000 0.834 130 D CB -0.646 40.151 40.800 -0.005 0.000 0.955 130 D HN -0.051 8.308 8.370 -0.019 0.000 0.465 131 D N -1.419 118.960 120.400 -0.035 0.000 2.194 131 D HA -0.124 4.510 4.640 -0.010 0.000 0.204 131 D C 1.783 178.094 176.300 0.018 0.000 0.964 131 D CA 2.666 56.644 54.000 -0.037 0.000 0.846 131 D CB 0.095 40.842 40.800 -0.089 0.000 0.962 131 D HN -0.697 7.530 8.370 -0.070 0.101 0.490 132 H N 0.695 119.790 119.070 0.040 0.000 2.352 132 H HA -0.337 4.250 4.556 0.052 0.000 0.299 132 H C 2.451 177.828 175.328 0.082 0.000 1.097 132 H CA 3.398 59.479 56.048 0.055 0.000 1.311 132 H CB 0.228 30.023 29.762 0.055 0.000 1.377 132 H HN -0.262 7.964 8.280 -0.090 0.000 0.504 133 I N -0.818 119.873 120.570 0.202 0.000 2.226 133 I HA -0.577 3.720 4.170 0.212 0.000 0.245 133 I C 1.666 177.871 176.117 0.147 0.000 1.100 133 I CA 4.229 65.633 61.300 0.173 0.000 1.374 133 I CB -0.361 37.714 38.000 0.124 0.000 1.057 133 I HN 0.077 8.387 8.210 0.178 0.007 0.413 134 R N -1.544 119.010 120.500 0.091 0.000 2.081 134 R HA -0.400 3.965 4.340 0.042 0.000 0.235 134 R C 2.468 178.795 176.300 0.045 0.000 1.131 134 R CA 3.522 59.652 56.100 0.050 0.000 0.960 134 R CB -0.230 30.081 30.300 0.019 0.000 0.856 134 R HN -0.462 7.856 8.270 0.080 0.000 0.436 135 M N 0.207 119.850 119.600 0.071 0.000 2.117 135 M HA -0.391 4.084 4.480 -0.007 0.000 0.262 135 M C 1.283 177.615 176.300 0.053 0.000 1.065 135 M CA 3.768 59.096 55.300 0.048 0.000 1.114 135 M CB 0.025 32.681 32.600 0.093 0.000 1.361 135 M HN 0.016 8.361 8.290 0.092 0.000 0.408 136 H N 0.559 119.658 119.070 0.048 0.000 2.352 136 H HA -0.278 4.347 4.556 0.116 0.000 0.299 136 H C 1.863 177.219 175.328 0.047 0.000 1.097 136 H CA 3.556 59.661 56.048 0.095 0.000 1.311 136 H CB 0.030 29.881 29.762 0.149 0.000 1.377 136 H HN 0.015 8.459 8.280 0.274 0.000 0.504 137 K N -1.048 119.334 120.400 -0.031 0.000 2.026 137 K HA -0.363 3.865 4.320 -0.154 0.000 0.208 137 K C 2.142 178.665 176.600 -0.129 0.000 1.048 137 K CA 3.572 59.801 56.287 -0.098 0.000 0.929 137 K CB -0.254 32.233 32.500 -0.022 0.000 0.713 137 K HN -0.455 7.843 8.250 0.080 0.000 0.439 138 V N -0.597 119.248 119.914 -0.114 0.000 2.332 138 V HA -0.394 3.661 4.120 -0.108 0.000 0.248 138 V C 2.189 178.154 176.094 -0.214 0.000 1.055 138 V CA 4.149 66.368 62.300 -0.134 0.000 1.038 138 V CB -0.415 31.338 31.823 -0.116 0.000 0.651 138 V HN -0.431 7.711 8.190 -0.080 0.000 0.450 139 L N -3.996 117.017 121.223 -0.349 0.000 2.109 139 L HA -0.333 3.719 4.340 -0.481 0.000 0.207 139 L C 2.747 179.331 176.870 -0.475 0.000 1.086 139 L CA 2.877 57.336 54.840 -0.635 0.000 0.760 139 L CB -0.572 40.686 42.059 -1.334 0.000 0.910 139 L HN -0.387 7.653 8.230 -0.317 0.000 0.437 140 R N -1.798 118.531 120.500 -0.285 0.000 2.115 140 R HA -0.219 4.226 4.340 0.176 0.000 0.226 140 R C 2.294 178.559 176.300 -0.058 0.000 1.100 140 R CA 2.927 59.005 56.100 -0.036 0.000 0.980 140 R CB -0.611 29.616 30.300 -0.121 0.000 0.875 140 R HN 0.016 8.085 8.270 -0.335 0.000 0.445 141 E N -1.786 118.355 120.200 -0.097 0.000 2.478 141 E HA -0.030 4.292 4.350 -0.048 0.000 0.194 141 E C 0.385 176.948 176.600 -0.061 0.000 1.045 141 E CA 0.984 57.345 56.400 -0.066 0.000 0.868 141 E CB -0.293 29.369 29.700 -0.064 0.000 0.885 141 E HN -0.241 8.020 8.360 -0.132 0.020 0.505 142 S N -3.250 112.401 115.700 -0.082 0.000 2.447 142 S HA -0.071 4.359 4.470 -0.066 0.000 0.233 142 S C 1.216 175.794 174.600 -0.038 0.000 1.006 142 S CA 0.910 59.068 58.200 -0.070 0.000 0.957 142 S CB 0.174 63.314 63.200 -0.099 0.000 0.773 142 S HN -0.628 7.442 8.310 -0.110 0.175 0.507 143 G N 2.377 111.165 108.800 -0.019 0.000 2.143 143 G HA2 -0.376 3.578 3.960 -0.011 0.000 0.248 143 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.248 143 G C -0.901 174.001 174.900 0.005 0.000 0.991 143 G CA 0.534 45.631 45.100 -0.006 0.000 0.689 143 G HN -0.224 8.033 8.290 -0.016 0.023 0.522 144 L N -2.859 118.371 121.223 0.012 0.000 2.286 144 L HA 0.346 4.835 4.340 0.026 -0.134 0.265 144 L C -0.574 176.338 176.870 0.070 0.000 1.012 144 L CA -2.461 52.397 54.840 0.030 0.000 0.818 144 L CB 2.786 44.853 42.059 0.014 0.000 1.337 144 L HN -0.717 7.413 8.230 -0.006 0.096 0.438 145 K N 0.192 120.638 120.400 0.075 0.000 2.338 145 K HA -0.045 4.330 4.320 0.093 0.000 0.290 145 K C -1.899 174.800 176.600 0.164 0.000 1.069 145 K CA 0.170 56.516 56.287 0.097 0.000 0.941 145 K CB -0.134 32.408 32.500 0.070 0.000 1.023 145 K HN 0.042 8.533 8.250 0.060 -0.205 0.477 146 Y N 6.460 126.772 120.300 0.020 0.000 2.338 146 Y HA 0.788 5.588 4.550 0.023 -0.237 0.333 146 Y C -2.068 173.868 175.900 0.059 0.000 0.968 146 Y CA -3.282 54.834 58.100 0.027 0.000 1.123 146 Y CB 2.712 41.178 38.460 0.010 0.000 1.165 146 Y HN 0.105 8.502 8.280 0.195 0.000 0.452 147 V N 9.343 129.225 119.914 -0.053 0.000 2.350 147 V HA 0.147 4.141 4.120 -0.211 0.000 0.276 147 V C -1.928 173.926 176.094 -0.401 0.000 1.028 147 V CA -1.539 60.643 62.300 -0.196 0.000 0.860 147 V CB 0.718 32.517 31.823 -0.039 0.000 0.990 147 V HN 0.353 8.637 8.190 0.156 0.000 0.453 148 A N 9.171 131.626 122.820 -0.608 0.000 2.279 148 A HA 0.386 4.708 4.320 -0.208 -0.126 0.306 148 A C -1.559 175.950 177.584 -0.125 0.000 1.300 148 A CA -1.317 50.496 52.037 -0.374 0.000 0.925 148 A CB 0.927 19.745 19.000 -0.303 0.000 1.152 148 A HN 0.220 8.041 8.150 -0.548 0.000 0.544 149 V N 5.270 125.154 119.914 -0.051 0.000 2.350 149 V HA 0.495 4.622 4.120 0.011 0.000 0.276 149 V C -0.990 175.048 176.094 -0.094 0.000 1.028 149 V CA -1.042 61.245 62.300 -0.022 0.000 0.860 149 V CB 0.772 32.606 31.823 0.018 0.000 0.990 149 V HN 0.378 8.562 8.190 -0.010 0.000 0.453 150 M N 7.187 126.713 119.600 -0.123 0.000 2.634 150 M HA 0.512 4.848 4.480 -0.240 0.000 0.211 150 M C -2.718 173.454 176.300 -0.213 0.000 1.019 150 M CA -2.389 52.791 55.300 -0.200 0.000 0.834 150 M CB 1.019 33.491 32.600 -0.213 0.000 1.376 150 M HN 0.608 8.843 8.290 -0.092 0.000 0.465 151 P HA 0.507 4.707 4.420 -0.366 0.000 0.276 151 P C -1.424 175.699 177.300 -0.295 0.000 1.244 151 P CA -1.809 61.116 63.100 -0.291 0.000 0.801 151 P CB -0.573 30.980 31.700 -0.245 0.000 1.006 152 P HA -0.051 4.241 4.420 -0.214 0.000 0.329 152 P C -0.691 176.589 177.300 -0.033 0.000 1.319 152 P CA -0.707 62.357 63.100 -0.061 0.000 0.742 152 P CB 1.141 32.990 31.700 0.248 0.000 1.564 153 H N -0.794 118.284 119.070 0.012 0.000 3.094 153 H HA -0.200 4.356 4.556 -0.001 0.000 0.320 153 H C -0.062 175.248 175.328 -0.030 0.000 1.000 153 H CA 1.007 57.059 56.048 0.006 0.000 1.413 153 H CB 0.445 30.236 29.762 0.048 0.000 1.405 153 H HN -0.215 8.232 8.280 0.277 0.000 0.586 154 I N 6.963 127.108 120.570 -0.708 0.000 2.312 154 I HA 0.279 4.452 4.170 -0.342 -0.208 0.291 154 I C 0.362 176.083 176.117 -0.661 0.000 1.031 154 I CA 0.008 60.998 61.300 -0.517 0.000 1.293 154 I CB 0.238 38.037 38.000 -0.336 0.000 1.403 154 I HN 0.204 7.956 8.210 -0.764 0.000 0.484 155 G N 6.073 114.668 108.800 -0.342 0.000 2.613 155 G HA2 0.252 4.295 3.960 -0.132 0.000 0.303 155 G HA3 0.252 4.141 3.960 -0.117 0.000 0.303 155 G C -1.194 173.583 174.900 -0.206 0.000 1.312 155 G CA -1.647 43.339 45.100 -0.190 0.000 1.036 155 G HN 0.359 8.486 8.290 -0.273 0.000 0.513 156 D N -2.351 117.963 120.400 -0.144 0.000 2.440 156 D HA 0.079 4.624 4.640 -0.159 0.000 0.216 156 D C -0.628 175.630 176.300 -0.071 0.000 1.150 156 D CA -0.226 53.707 54.000 -0.111 0.000 0.832 156 D CB 0.427 41.201 40.800 -0.044 0.000 0.992 156 D HN 0.222 8.529 8.370 -0.105 0.000 0.502 157 Q N 0.260 119.943 119.800 -0.196 0.000 2.474 157 Q HA -0.025 4.252 4.340 -0.105 0.000 0.256 157 Q C -2.052 173.944 176.000 -0.007 0.000 1.048 157 Q CA -0.749 54.931 55.803 -0.205 0.000 0.922 157 Q CB -0.793 27.547 28.738 -0.663 0.000 1.288 157 Q HN -0.434 7.597 8.270 -0.293 0.063 0.484 158 P HA -0.145 4.285 4.420 0.017 0.000 0.270 158 P C -0.844 176.529 177.300 0.122 0.000 1.223 158 P CA -0.134 63.004 63.100 0.063 0.000 0.785 158 P CB 0.563 32.283 31.700 0.033 0.000 0.923 159 L N 0.229 121.466 121.223 0.023 0.000 2.578 159 L HA -0.228 4.195 4.340 0.138 0.000 0.279 159 L C 1.003 177.896 176.870 0.040 0.000 1.227 159 L CA 1.594 56.467 54.840 0.054 0.000 0.900 159 L CB 0.226 42.268 42.059 -0.029 0.000 1.144 159 L HN 0.018 8.165 8.230 -0.138 0.000 0.496 160 T N 3.103 117.671 114.554 0.022 0.000 2.989 160 T HA 0.091 4.416 4.350 -0.041 0.000 0.250 160 T C 0.878 175.450 174.700 -0.213 0.000 0.981 160 T CA -0.494 61.566 62.100 -0.068 0.000 0.980 160 T CB 1.384 70.191 68.868 -0.101 0.000 1.133 160 T HN 0.504 9.135 8.240 0.052 -0.360 0.489 161 G N 2.097 110.697 108.800 -0.333 0.000 2.187 161 G HA2 -0.372 3.209 3.960 -0.632 0.000 0.261 161 G HA3 -0.372 3.076 3.960 -0.853 0.000 0.261 161 G C -0.338 174.220 174.900 -0.570 0.000 1.000 161 G CA 0.301 45.029 45.100 -0.621 0.000 0.718 161 G HN -0.125 8.371 8.290 -0.210 -0.332 0.519 162 A N -0.876 121.604 122.820 -0.566 0.000 2.508 162 A HA 0.206 4.271 4.320 -0.425 0.000 0.257 162 A C -0.702 176.505 177.584 -0.629 0.000 1.226 162 A CA -0.880 50.843 52.037 -0.524 0.000 0.947 162 A CB 0.955 19.750 19.000 -0.342 0.000 1.079 162 A HN -0.446 7.375 8.150 -0.485 0.037 0.531 163 Y N -1.886 118.120 120.300 -0.491 0.000 2.335 163 Y HA 0.139 4.533 4.550 -0.260 0.000 0.348 163 Y C 0.096 175.916 175.900 -0.133 0.000 1.280 163 Y CA -1.815 56.096 58.100 -0.316 0.000 1.504 163 Y CB 0.127 38.428 38.460 -0.265 0.000 1.366 163 Y HN -0.786 6.939 8.280 -0.924 0.000 0.621 164 T N 3.036 117.647 114.554 0.095 0.000 2.824 164 T HA 0.215 4.554 4.350 -0.018 0.000 0.280 164 T C -1.636 173.063 174.700 -0.002 0.000 0.995 164 T CA -0.192 61.925 62.100 0.029 0.000 1.009 164 T CB 1.533 70.430 68.868 0.049 0.000 0.955 164 T HN 0.267 8.606 8.240 0.165 0.000 0.452 165 V N 6.636 126.523 119.914 -0.044 0.000 2.409 165 V HA 0.491 4.658 4.120 -0.245 -0.193 0.291 165 V C 0.042 176.132 176.094 -0.007 0.000 1.020 165 V CA -1.900 60.304 62.300 -0.159 0.000 0.848 165 V CB 1.288 32.894 31.823 -0.362 0.000 0.990 165 V HN 0.340 8.523 8.190 -0.012 0.000 0.430 166 T N 5.921 120.504 114.554 0.048 0.000 2.938 166 T HA 0.386 4.789 4.350 0.088 0.000 0.285 166 T C -0.544 174.215 174.700 0.099 0.000 1.028 166 T CA -1.906 60.257 62.100 0.104 0.000 1.005 166 T CB 2.600 71.556 68.868 0.147 0.000 1.157 166 T HN 0.310 8.581 8.240 0.051 0.000 0.550 167 L N -2.591 118.684 121.223 0.086 0.000 2.693 167 L HA 0.458 5.012 4.340 0.089 -0.160 0.235 167 L C -0.435 176.472 176.870 0.061 0.000 1.127 167 L CA -0.360 54.529 54.840 0.081 0.000 0.914 167 L CB 0.501 42.603 42.059 0.071 0.000 1.193 167 L HN 0.175 8.451 8.230 0.077 0.000 0.502 168 D N -3.882 116.540 120.400 0.037 0.000 2.525 168 D HA 0.028 4.675 4.640 0.012 0.000 0.231 168 D C 0.522 176.778 176.300 -0.073 0.000 1.216 168 D CA -1.309 52.693 54.000 0.002 0.000 0.813 168 D CB 1.909 42.719 40.800 0.016 0.000 1.108 168 D HN -0.845 7.495 8.370 0.049 0.059 0.524 169 G N -0.145 108.528 108.800 -0.212 0.000 2.179 169 G HA2 -0.472 3.269 3.960 -0.365 0.000 0.260 169 G HA3 -0.472 2.694 3.960 -1.323 0.000 0.260 169 G C -0.557 173.958 174.900 -0.643 0.000 0.977 169 G CA 0.374 45.077 45.100 -0.662 0.000 0.641 169 G HN -0.340 7.888 8.290 -0.104 0.000 0.533 170 R N 0.086 120.427 120.500 -0.265 0.000 2.536 170 R HA 0.020 4.288 4.340 -0.119 0.000 0.279 170 R C -1.150 175.189 176.300 0.066 0.000 1.001 170 R CA -0.197 55.842 56.100 -0.101 0.000 1.027 170 R CB 1.522 31.801 30.300 -0.035 0.000 1.096 170 R HN -0.467 7.913 8.270 -0.158 -0.205 0.502 171 G N -0.153 108.748 108.800 0.167 0.000 2.340 171 G HA2 0.145 4.332 3.960 0.378 0.000 0.299 171 G HA3 0.145 4.202 3.960 0.162 0.000 0.299 171 G C -2.600 172.400 174.900 0.166 0.000 1.291 171 G CA -0.048 45.194 45.100 0.237 0.000 0.841 171 G HN -0.229 8.130 8.290 0.115 0.000 0.500 172 P HA -0.014 4.426 4.420 0.034 0.000 0.226 172 P C -1.344 175.990 177.300 0.056 0.000 1.153 172 P CA 0.499 63.629 63.100 0.050 0.000 0.777 172 P CB 0.332 32.034 31.700 0.004 0.000 0.794 173 S N -2.823 112.950 115.700 0.121 0.000 2.727 173 S HA 0.118 4.643 4.470 0.092 0.000 0.278 173 S C -2.013 172.729 174.600 0.236 0.000 1.186 173 S CA -0.434 57.841 58.200 0.124 0.000 0.836 173 S CB 2.095 65.348 63.200 0.088 0.000 1.186 173 S HN -0.805 7.576 8.310 0.174 0.034 0.499 174 R N -0.853 119.772 120.500 0.210 0.000 2.767 174 R HA 0.445 5.071 4.340 0.477 0.000 0.377 174 R C -1.415 175.034 176.300 0.249 0.000 1.151 174 R CA -0.949 55.336 56.100 0.309 0.000 1.046 174 R CB 0.497 30.935 30.300 0.231 0.000 1.404 174 R HN 0.187 8.548 8.270 0.152 0.000 0.580 175 V N -0.448 119.583 119.914 0.196 0.000 2.888 175 V HA 0.659 5.087 4.120 0.188 -0.195 0.309 175 V C -2.430 173.766 176.094 0.171 0.000 1.114 175 V CA -1.777 60.641 62.300 0.197 0.000 0.940 175 V CB 4.988 36.957 31.823 0.242 0.000 1.021 175 V HN -0.263 7.963 8.190 0.181 0.073 0.426 176 I N 5.221 125.832 120.570 0.068 0.000 2.533 176 I HA 0.387 4.723 4.170 0.276 0.000 0.290 176 I C -2.232 173.856 176.117 -0.047 0.000 1.056 176 I CA -3.063 58.274 61.300 0.062 0.000 1.057 176 I CB 4.334 42.247 38.000 -0.146 0.000 1.240 176 I HN 0.598 8.814 8.210 0.009 0.000 0.423 177 S N 8.484 124.152 115.700 -0.054 0.000 2.572 177 S HA 0.281 4.805 4.470 -0.299 -0.233 0.279 177 S C 1.808 176.298 174.600 -0.184 0.000 1.341 177 S CA -0.672 57.395 58.200 -0.221 0.000 1.043 177 S CB 1.276 64.321 63.200 -0.258 0.000 0.887 177 S HN 0.320 8.752 8.310 0.203 0.000 0.516 178 K N 4.849 125.083 120.400 -0.277 0.000 2.113 178 K HA -0.415 3.766 4.320 -0.231 0.000 0.208 178 K C 2.020 178.465 176.600 -0.258 0.000 1.047 178 K CA 3.200 59.305 56.287 -0.303 0.000 0.928 178 K CB -0.452 31.820 32.500 -0.380 0.000 0.716 178 K HN 0.349 8.416 8.250 -0.304 0.000 0.446 179 H N -0.754 118.288 119.070 -0.048 0.000 2.357 179 H HA -0.069 4.491 4.556 0.008 0.000 0.301 179 H C 2.533 177.874 175.328 0.022 0.000 1.082 179 H CA 2.928 58.974 56.048 -0.002 0.000 1.342 179 H CB -0.410 29.355 29.762 0.005 0.000 1.389 179 H HN -0.410 7.605 8.280 -0.414 0.017 0.511 180 D N 0.217 120.677 120.400 0.098 0.000 2.144 180 D HA -0.209 4.485 4.640 0.091 0.000 0.200 180 D C 2.348 178.525 176.300 -0.205 0.000 0.978 180 D CA 3.162 57.151 54.000 -0.018 0.000 0.833 180 D CB -0.270 40.524 40.800 -0.009 0.000 0.961 180 D HN -0.287 8.143 8.370 0.100 0.000 0.470 181 L N 0.032 121.152 121.223 -0.171 0.000 2.046 181 L HA -0.261 3.959 4.340 -0.200 0.000 0.208 181 L C 1.684 178.536 176.870 -0.030 0.000 1.077 181 L CA 3.035 57.789 54.840 -0.144 0.000 0.747 181 L CB -0.467 41.506 42.059 -0.143 0.000 0.896 181 L HN 0.223 8.368 8.230 -0.141 0.000 0.432 182 G N -2.932 105.867 108.800 -0.001 0.000 2.418 182 G HA2 -0.427 3.558 3.960 0.041 0.000 0.217 182 G HA3 -0.427 3.528 3.960 -0.008 0.000 0.217 182 G C 0.759 175.714 174.900 0.091 0.000 1.158 182 G CA 2.290 47.408 45.100 0.031 0.000 0.771 182 G HN -0.154 8.126 8.290 -0.016 0.000 0.545 183 H N 4.768 123.877 119.070 0.064 0.000 2.352 183 H HA -0.284 4.405 4.556 0.122 -0.059 0.299 183 H C 1.660 177.100 175.328 0.187 0.000 1.097 183 H CA 3.776 59.912 56.048 0.146 0.000 1.311 183 H CB 0.205 30.109 29.762 0.237 0.000 1.377 183 H HN -0.361 8.074 8.280 0.259 0.000 0.504 184 F N 1.618 121.638 119.950 0.117 0.000 2.146 184 F HA -0.205 4.463 4.527 0.235 0.000 0.298 184 F C 1.709 177.494 175.800 -0.024 0.000 1.096 184 F CA 2.378 60.411 58.000 0.055 0.000 1.275 184 F CB -0.004 38.875 39.000 -0.202 0.000 1.008 184 F HN -0.151 8.299 8.300 0.269 0.011 0.480 185 M N -2.157 117.300 119.600 -0.237 0.000 2.149 185 M HA -0.433 3.768 4.480 -0.465 0.000 0.261 185 M C 2.335 178.469 176.300 -0.278 0.000 1.064 185 M CA 2.175 57.287 55.300 -0.312 0.000 1.102 185 M CB -1.059 31.447 32.600 -0.157 0.000 1.369 185 M HN -0.317 7.935 8.290 -0.064 0.000 0.408 186 L N -3.459 117.647 121.223 -0.195 0.000 2.093 186 L HA -0.296 3.901 4.340 -0.239 0.000 0.208 186 L C 2.785 179.568 176.870 -0.145 0.000 1.085 186 L CA 2.252 56.981 54.840 -0.184 0.000 0.755 186 L CB -0.686 41.301 42.059 -0.120 0.000 0.904 186 L HN -0.272 7.868 8.230 -0.140 0.005 0.435 187 R N 0.470 120.877 120.500 -0.156 0.000 2.105 187 R HA -0.252 4.070 4.340 -0.031 0.000 0.239 187 R C 2.155 178.418 176.300 -0.062 0.000 1.135 187 R CA 2.759 58.822 56.100 -0.063 0.000 0.967 187 R CB -1.011 29.339 30.300 0.084 0.000 0.861 187 R HN -0.196 7.890 8.270 -0.169 0.083 0.442 188 C N -1.651 117.513 119.300 -0.226 0.000 2.437 188 C HA -0.199 4.261 4.460 0.001 0.000 0.283 188 C C 1.399 176.356 174.990 -0.055 0.000 1.424 188 C CA 3.328 62.258 59.018 -0.147 0.000 1.782 188 C CB -1.663 25.881 27.740 -0.327 0.000 1.833 188 C HN -0.281 7.700 8.230 -0.380 0.021 0.532 189 L N -3.502 117.681 121.223 -0.066 0.000 2.478 189 L HA -0.163 4.165 4.340 -0.019 0.000 0.223 189 L C 0.648 177.546 176.870 0.047 0.000 1.140 189 L CA 1.816 56.646 54.840 -0.017 0.000 0.842 189 L CB -0.463 41.562 42.059 -0.057 0.000 0.953 189 L HN -0.469 7.536 8.230 -0.103 0.163 0.452 190 T N -8.241 106.343 114.554 0.050 0.000 3.145 190 T HA 0.161 4.547 4.350 0.062 0.000 0.281 190 T C -0.285 174.440 174.700 0.040 0.000 1.003 190 T CA -0.858 61.276 62.100 0.058 0.000 0.901 190 T CB 1.054 69.961 68.868 0.065 0.000 1.112 190 T HN -0.530 7.569 8.240 0.035 0.162 0.535 191 T N 1.302 115.880 114.554 0.039 0.000 2.900 191 T HA 0.185 4.539 4.350 0.007 0.000 0.303 191 T C -1.699 173.011 174.700 0.017 0.000 1.142 191 T CA -1.614 60.495 62.100 0.016 0.000 1.007 191 T CB 3.059 71.925 68.868 -0.004 0.000 1.156 191 T HN -0.939 7.328 8.240 0.045 0.000 0.490 192 D N 3.282 123.679 120.400 -0.005 0.000 2.349 192 D HA 0.089 4.888 4.640 0.036 -0.136 0.214 192 D C 1.563 177.856 176.300 -0.012 0.000 1.063 192 D CA 0.820 54.827 54.000 0.012 0.000 0.847 192 D CB 0.023 40.830 40.800 0.012 0.000 0.933 192 D HN 0.337 8.698 8.370 -0.016 0.000 0.513 193 E N 0.236 120.355 120.200 -0.136 0.000 2.268 193 E HA -0.260 4.006 4.350 -0.142 0.000 0.195 193 E C 0.177 176.621 176.600 -0.261 0.000 0.995 193 E CA 2.700 58.938 56.400 -0.268 0.000 0.836 193 E CB -0.474 28.936 29.700 -0.484 0.000 0.763 193 E HN -0.316 7.885 8.360 -0.148 0.071 0.491 194 Y N -4.020 116.351 120.300 0.118 0.000 2.458 194 Y HA 0.151 4.808 4.550 0.179 0.000 0.256 194 Y C -0.706 175.321 175.900 0.212 0.000 1.159 194 Y CA -1.031 57.174 58.100 0.175 0.000 1.261 194 Y CB -0.066 38.472 38.460 0.131 0.000 1.119 194 Y HN -0.683 7.545 8.280 -0.028 0.035 0.524 195 D N 0.633 121.180 120.400 0.245 0.000 2.458 195 D HA -0.219 4.480 4.640 0.097 0.000 0.243 195 D C 1.050 177.374 176.300 0.041 0.000 1.146 195 D CA 1.650 55.724 54.000 0.125 0.000 0.877 195 D CB -0.546 40.304 40.800 0.082 0.000 1.176 195 D HN -0.752 7.620 8.370 0.193 0.114 0.461 196 G N 4.132 112.900 108.800 -0.053 0.000 2.162 196 G HA2 -0.392 3.440 3.960 -0.212 0.000 0.260 196 G HA3 -0.392 3.505 3.960 -0.105 0.000 0.260 196 G C -0.577 174.123 174.900 -0.333 0.000 0.976 196 G CA 0.594 45.587 45.100 -0.178 0.000 0.655 196 G HN 0.292 8.563 8.290 -0.031 0.000 0.533 197 H N 0.055 119.127 119.070 0.002 0.000 2.710 197 H HA 0.317 4.897 4.556 0.041 0.000 0.361 197 H C -1.344 173.969 175.328 -0.024 0.000 1.175 197 H CA -1.126 54.944 56.048 0.035 0.000 1.206 197 H CB 3.159 32.998 29.762 0.128 0.000 1.750 197 H HN -0.228 8.011 8.280 0.035 0.062 0.553 198 S N 0.042 115.829 115.700 0.145 0.000 2.541 198 S HA 0.699 5.326 4.470 -0.028 -0.173 0.283 198 S C -0.311 174.328 174.600 0.066 0.000 1.196 198 S CA -0.427 57.798 58.200 0.040 0.000 1.062 198 S CB 1.859 65.058 63.200 -0.003 0.000 1.009 198 S HN 0.356 8.785 8.310 0.198 0.000 0.502 199 T N 0.957 115.517 114.554 0.010 0.000 2.900 199 T HA 0.692 5.206 4.350 0.010 -0.158 0.295 199 T C -2.312 172.376 174.700 -0.019 0.000 1.044 199 T CA -1.917 60.175 62.100 -0.013 0.000 0.995 199 T CB 2.937 71.771 68.868 -0.057 0.000 1.072 199 T HN 0.321 8.547 8.240 -0.024 0.000 0.473 200 Y N 3.709 123.894 120.300 -0.192 0.000 2.488 200 Y HA 0.647 5.215 4.550 -0.212 -0.144 0.330 200 Y C -2.708 173.051 175.900 -0.235 0.000 1.013 200 Y CA -3.164 54.820 58.100 -0.193 0.000 1.304 200 Y CB 3.217 41.610 38.460 -0.113 0.000 1.098 200 Y HN 0.631 8.905 8.280 -0.010 0.000 0.498 201 P HA 0.708 5.017 4.420 -0.530 -0.207 0.292 201 P C -1.640 175.268 177.300 -0.654 0.000 1.287 201 P CA -1.215 61.493 63.100 -0.653 0.000 0.800 201 P CB 1.175 32.427 31.700 -0.746 0.000 0.945 202 S N 0.959 116.441 115.700 -0.363 0.000 2.588 202 S HA 0.489 5.000 4.470 -0.158 -0.136 0.269 202 S C -2.464 172.173 174.600 0.062 0.000 1.157 202 S CA -0.324 57.766 58.200 -0.184 0.000 0.824 202 S CB 3.562 66.639 63.200 -0.205 0.000 1.126 202 S HN 0.275 8.450 8.310 -0.226 0.000 0.464 203 H N 0.736 119.767 119.070 -0.065 0.000 3.094 203 H HA 0.390 4.842 4.556 -0.173 0.000 0.346 203 H C -1.755 173.429 175.328 -0.240 0.000 1.238 203 H CA 0.333 56.242 56.048 -0.231 0.000 1.209 203 H CB 4.171 33.625 29.762 -0.513 0.000 1.911 203 H HN -0.022 8.335 8.280 0.129 0.000 0.540 204 Q N 4.163 123.518 119.800 -0.743 0.000 2.360 204 Q HA 0.100 4.323 4.340 -0.195 0.000 0.254 204 Q C -1.043 174.552 176.000 -0.675 0.000 0.975 204 Q CA -0.634 54.882 55.803 -0.478 0.000 0.912 204 Q CB 0.447 28.998 28.738 -0.311 0.000 1.212 204 Q HN 0.203 7.918 8.270 -0.927 0.000 0.452 205 Y N 0.000 120.219 120.300 -0.134 0.000 2.660 205 Y HA 0.000 4.569 4.550 0.032 0.000 0.201 205 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 205 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 205 Y HN 0.000 8.361 8.280 0.136 0.000 0.758