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 2aiz_1_P DATA FIRST_RESID 1 DATA SEQUENCE CSSSNNDAAG NGAAQTFGGY SVADLQQRYN TVYFGFDKYD ITGEYVQILD DATA SEQUENCE AHAAYLNATP AAKVLVEGNT DERGTPEYNI ALGQRRADAV KGYLAGKGVD DATA SEQUENCE AGKLGTVSYG EEKPAVLGHD EAAYSKNRRA VLAY 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 C HA 0.000 4.454 4.460 -0.009 0.000 0.325 1 C C 0.000 174.982 174.990 -0.013 0.000 1.270 1 C CA 0.000 59.012 59.018 -0.011 0.000 1.963 1 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 2 S N 0.952 116.643 115.700 -0.015 0.000 3.650 2 S HA -0.230 4.227 4.470 -0.022 0.000 0.800 2 S C -0.050 174.540 174.600 -0.018 0.000 1.435 2 S CA 1.161 59.349 58.200 -0.019 0.000 1.244 2 S CB 0.443 63.632 63.200 -0.019 0.000 0.437 2 S HN -0.044 8.257 8.310 -0.016 0.000 0.571 3 S N -1.032 114.655 115.700 -0.021 0.000 3.641 3 S HA -0.283 4.174 4.470 -0.022 0.000 0.346 3 S C -0.244 174.346 174.600 -0.016 0.000 1.074 3 S CA 0.786 58.975 58.200 -0.019 0.000 1.026 3 S CB -0.315 62.874 63.200 -0.017 0.000 0.908 3 S HN 0.287 8.582 8.310 -0.025 0.000 0.479 4 S N 0.548 116.238 115.700 -0.017 0.000 2.446 4 S HA -0.025 4.438 4.470 -0.012 0.000 0.225 4 S C -0.413 174.180 174.600 -0.012 0.000 1.016 4 S CA 1.380 59.571 58.200 -0.014 0.000 0.943 4 S CB 0.307 63.499 63.200 -0.014 0.000 0.786 4 S HN 0.142 8.428 8.310 -0.019 0.012 0.508 5 N N -0.191 118.500 118.700 -0.014 0.000 2.399 5 N HA 0.092 4.826 4.740 -0.009 0.000 0.295 5 N C -1.719 173.784 175.510 -0.012 0.000 1.048 5 N CA -0.442 52.601 53.050 -0.012 0.000 0.886 5 N CB 0.673 39.153 38.487 -0.012 0.000 1.185 5 N HN -0.394 7.976 8.380 -0.017 0.000 0.487 6 N N 1.359 120.054 118.700 -0.009 0.000 2.314 6 N HA 0.153 4.887 4.740 -0.010 0.000 0.294 6 N C -0.448 175.059 175.510 -0.006 0.000 1.029 6 N CA -0.387 52.658 53.050 -0.008 0.000 0.845 6 N CB 1.966 40.449 38.487 -0.007 0.000 1.321 6 N HN 0.211 8.587 8.380 -0.007 0.000 0.481 7 D N 4.612 125.008 120.400 -0.006 0.000 2.113 7 D HA -0.014 4.625 4.640 -0.001 0.000 0.206 7 D C -0.348 175.951 176.300 -0.002 0.000 0.979 7 D CA 2.167 56.165 54.000 -0.003 0.000 0.862 7 D CB 0.415 41.213 40.800 -0.003 0.000 1.013 7 D HN 0.431 8.796 8.370 -0.008 0.000 0.455 8 A N -2.897 119.922 122.820 -0.003 0.000 2.622 8 A HA 0.125 4.444 4.320 -0.001 0.000 0.283 8 A C -1.359 176.224 177.584 -0.003 0.000 0.998 8 A CA 0.314 52.350 52.037 -0.002 0.000 0.985 8 A CB 0.750 19.750 19.000 -0.001 0.000 1.236 8 A HN -0.423 7.725 8.150 -0.004 0.000 0.559 9 A N -2.756 120.062 122.820 -0.004 0.000 3.907 9 A HA -0.332 4.090 4.320 -0.006 -0.105 0.257 9 A C 1.391 178.972 177.584 -0.005 0.000 0.945 9 A CA 1.040 53.074 52.037 -0.005 0.000 1.394 9 A CB -1.772 17.226 19.000 -0.004 0.000 1.011 9 A HN -0.006 8.204 8.150 -0.005 -0.064 0.829 10 G N -1.698 107.099 108.800 -0.005 0.000 2.587 10 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 10 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 10 G C -0.219 174.677 174.900 -0.007 0.000 1.240 10 G CA 1.073 46.170 45.100 -0.005 0.000 0.794 10 G HN 0.382 8.555 8.290 -0.004 0.114 0.580 11 N N -2.310 116.384 118.700 -0.010 0.000 3.533 11 N HA -0.014 4.718 4.740 -0.013 0.000 0.229 11 N C 0.253 175.751 175.510 -0.019 0.000 1.418 11 N CA -0.024 53.018 53.050 -0.014 0.000 0.880 11 N CB 0.812 39.291 38.487 -0.013 0.000 1.415 11 N HN -0.477 7.897 8.380 -0.010 0.000 0.491 12 G N -0.756 108.029 108.800 -0.025 0.000 2.838 12 G HA2 0.085 4.026 3.960 -0.032 0.000 0.210 12 G HA3 0.085 4.024 3.960 -0.035 0.000 0.210 12 G C -0.246 174.625 174.900 -0.047 0.000 1.153 12 G CA -0.086 44.994 45.100 -0.034 0.000 0.778 12 G HN 0.348 8.625 8.290 -0.023 0.000 0.539 13 A N 0.787 123.582 122.820 -0.042 0.000 2.104 13 A HA -0.284 3.998 4.320 -0.062 0.000 0.223 13 A C 0.296 177.840 177.584 -0.067 0.000 1.164 13 A CA 0.966 52.972 52.037 -0.051 0.000 0.659 13 A CB -0.113 18.868 19.000 -0.032 0.000 0.808 13 A HN -0.555 7.696 8.150 -0.031 -0.120 0.465 14 A N -2.293 120.496 122.820 -0.052 0.000 2.632 14 A HA -0.258 4.044 4.320 -0.030 0.000 0.231 14 A C 0.090 177.621 177.584 -0.088 0.000 1.027 14 A CA 0.313 52.321 52.037 -0.048 0.000 0.759 14 A CB 0.241 19.221 19.000 -0.033 0.000 0.939 14 A HN -0.225 7.846 8.150 -0.040 0.056 0.505 15 Q N 3.035 122.797 119.800 -0.063 0.000 2.276 15 Q HA -0.172 4.035 4.340 -0.221 0.000 0.267 15 Q C -0.235 175.706 176.000 -0.097 0.000 1.135 15 Q CA 0.820 56.565 55.803 -0.097 0.000 0.910 15 Q CB -1.011 27.750 28.738 0.037 0.000 1.271 15 Q HN 0.245 8.500 8.270 -0.025 0.000 0.417 16 T N 0.681 115.084 114.554 -0.251 0.000 3.160 16 T HA 0.139 4.613 4.350 -0.010 -0.130 0.344 16 T C -1.276 173.286 174.700 -0.231 0.000 0.981 16 T CA -0.916 61.098 62.100 -0.144 0.000 1.170 16 T CB 0.633 69.438 68.868 -0.105 0.000 1.016 16 T HN -0.115 7.854 8.240 -0.452 0.000 0.492 17 F N 4.875 124.842 119.950 0.029 0.000 2.404 17 F HA -0.049 4.503 4.527 0.041 0.000 0.359 17 F C 0.879 176.659 175.800 -0.033 0.000 1.134 17 F CA -0.470 57.553 58.000 0.040 0.000 1.160 17 F CB -0.479 38.596 39.000 0.125 0.000 1.186 17 F HN 0.797 9.175 8.300 0.259 0.077 0.526 18 G N 4.434 113.272 108.800 0.062 0.000 2.186 18 G HA2 -0.392 3.544 3.960 -0.040 0.000 0.266 18 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.266 18 G C -0.901 173.848 174.900 -0.252 0.000 0.982 18 G CA 0.881 45.952 45.100 -0.049 0.000 0.670 18 G HN 0.154 8.470 8.290 0.045 0.000 0.533 19 G N -3.405 105.222 108.800 -0.289 0.000 3.134 19 G HA2 -0.151 3.618 3.960 -0.318 0.000 0.195 19 G HA3 -0.151 3.298 3.960 -0.852 0.000 0.195 19 G C -0.897 173.730 174.900 -0.455 0.000 1.054 19 G CA -0.556 44.235 45.100 -0.516 0.000 0.828 19 G HN -0.085 8.042 8.290 -0.152 0.071 0.462 20 Y N 0.070 120.403 120.300 0.055 0.000 2.630 20 Y HA 0.351 4.948 4.550 0.079 0.000 0.337 20 Y C -1.722 174.254 175.900 0.127 0.000 1.051 20 Y CA -2.583 55.570 58.100 0.090 0.000 1.121 20 Y CB 2.674 41.210 38.460 0.126 0.000 1.299 20 Y HN -0.608 7.490 8.280 -0.305 0.000 0.498 21 S N 0.144 116.018 115.700 0.291 0.000 2.638 21 S HA 0.378 5.028 4.470 0.300 0.000 0.298 21 S C 0.523 175.215 174.600 0.152 0.000 1.111 21 S CA -1.775 56.560 58.200 0.225 0.000 1.027 21 S CB 1.693 64.978 63.200 0.142 0.000 1.064 21 S HN 0.209 8.702 8.310 0.306 0.000 0.525 22 V N 4.280 124.248 119.914 0.091 0.000 2.252 22 V HA -0.536 3.379 4.120 -0.341 0.000 0.255 22 V C 1.393 177.439 176.094 -0.080 0.000 1.071 22 V CA 4.054 66.265 62.300 -0.148 0.000 1.050 22 V CB -0.921 30.785 31.823 -0.195 0.000 0.654 22 V HN 0.717 9.037 8.190 0.216 0.000 0.448 23 A N -3.396 119.414 122.820 -0.017 0.000 2.131 23 A HA -0.200 4.103 4.320 -0.027 0.000 0.220 23 A C 1.189 178.768 177.584 -0.009 0.000 1.158 23 A CA 2.532 54.562 52.037 -0.011 0.000 0.665 23 A CB -0.811 18.192 19.000 0.005 0.000 0.795 23 A HN 0.149 8.307 8.150 0.012 0.000 0.460 24 D N -2.138 118.272 120.400 0.017 0.000 2.338 24 D HA 0.133 4.730 4.640 -0.072 0.000 0.224 24 D C 1.832 178.130 176.300 -0.004 0.000 0.967 24 D CA 2.471 56.463 54.000 -0.013 0.000 0.896 24 D CB 1.363 42.192 40.800 0.049 0.000 1.028 24 D HN -0.203 7.992 8.370 0.046 0.202 0.493 25 L N -0.562 120.708 121.223 0.078 0.000 2.265 25 L HA -0.199 4.339 4.340 0.130 -0.120 0.215 25 L C 1.750 178.789 176.870 0.282 0.000 1.117 25 L CA 2.612 57.541 54.840 0.150 0.000 0.782 25 L CB -0.260 41.856 42.059 0.096 0.000 0.914 25 L HN 0.036 8.316 8.230 0.084 0.000 0.441 26 Q N -7.039 112.841 119.800 0.134 0.000 2.384 26 Q HA -0.077 4.441 4.340 0.296 0.000 0.207 26 Q C 0.777 176.825 176.000 0.079 0.000 0.904 26 Q CA 1.077 56.969 55.803 0.149 0.000 0.933 26 Q CB 1.098 29.858 28.738 0.037 0.000 1.077 26 Q HN -0.235 8.021 8.270 0.044 0.040 0.522 27 Q N -5.483 114.325 119.800 0.014 0.000 2.171 27 Q HA 0.166 4.504 4.340 -0.003 0.000 0.250 27 Q C 0.446 176.383 176.000 -0.105 0.000 0.791 27 Q CA 0.569 56.354 55.803 -0.030 0.000 0.950 27 Q CB 2.317 31.032 28.738 -0.038 0.000 1.151 27 Q HN -0.676 7.471 8.270 -0.003 0.120 0.480 28 R N -0.774 119.605 120.500 -0.202 0.000 2.107 28 R HA 0.176 4.289 4.340 -0.378 0.000 0.195 28 R C 0.262 176.245 176.300 -0.528 0.000 1.214 28 R CA 0.974 56.782 56.100 -0.488 0.000 1.129 28 R CB 3.095 32.903 30.300 -0.820 0.000 1.045 28 R HN 0.278 8.344 8.270 -0.147 0.116 0.489 29 Y N -1.594 118.657 120.300 -0.081 0.000 2.587 29 Y HA 0.128 4.681 4.550 0.005 0.000 0.328 29 Y C -1.585 174.386 175.900 0.119 0.000 0.980 29 Y CA -0.657 57.412 58.100 -0.051 0.000 1.272 29 Y CB -1.004 37.290 38.460 -0.276 0.000 1.094 29 Y HN -0.374 7.732 8.280 -0.291 0.000 0.503 30 N N -2.284 116.597 118.700 0.302 0.000 2.093 30 N HA 0.153 5.214 4.740 0.535 0.000 0.226 30 N C -1.572 174.056 175.510 0.197 0.000 1.388 30 N CA 0.175 53.435 53.050 0.350 0.000 0.752 30 N CB 2.259 40.923 38.487 0.295 0.000 1.240 30 N HN -0.075 8.450 8.380 0.242 0.000 0.529 31 T N 1.301 115.989 114.554 0.222 0.000 2.848 31 T HA 0.323 4.842 4.350 0.068 -0.128 0.285 31 T C -1.150 173.586 174.700 0.059 0.000 0.995 31 T CA -0.173 62.013 62.100 0.143 0.000 0.970 31 T CB 2.426 71.400 68.868 0.178 0.000 0.976 31 T HN -0.591 7.826 8.240 0.296 0.000 0.441 32 V N 5.674 125.484 119.914 -0.174 0.000 2.630 32 V HA 0.232 3.380 4.120 -1.618 0.000 0.305 32 V C -1.822 173.897 176.094 -0.624 0.000 1.046 32 V CA -1.453 60.431 62.300 -0.693 0.000 0.934 32 V CB 2.858 34.485 31.823 -0.327 0.000 1.003 32 V HN 0.124 8.269 8.190 -0.074 0.000 0.451 33 Y N 2.356 121.949 120.300 -1.178 0.000 2.334 33 Y HA 0.242 4.849 4.550 -0.176 -0.162 0.336 33 Y C -0.627 175.046 175.900 -0.378 0.000 0.960 33 Y CA -0.974 56.861 58.100 -0.441 0.000 1.164 33 Y CB 1.682 40.033 38.460 -0.182 0.000 1.155 33 Y HN 0.101 7.283 8.280 -1.831 0.000 0.478 34 F N 1.796 121.713 119.950 -0.055 0.000 2.457 34 F HA 0.246 4.797 4.527 0.041 0.000 0.330 34 F C 0.238 176.075 175.800 0.062 0.000 1.069 34 F CA -1.271 56.731 58.000 0.004 0.000 1.009 34 F CB 2.610 41.578 39.000 -0.052 0.000 1.276 34 F HN 0.241 8.539 8.300 0.193 0.117 0.492 35 G N -1.164 107.802 108.800 0.277 0.000 2.938 35 G HA2 0.051 4.145 3.960 0.224 0.000 0.258 35 G HA3 0.051 4.137 3.960 0.211 0.000 0.258 35 G C -1.520 173.539 174.900 0.265 0.000 1.356 35 G CA -2.394 42.847 45.100 0.235 0.000 1.052 35 G HN 0.229 8.708 8.290 0.315 0.000 0.550 36 F N 0.007 120.009 119.950 0.088 0.000 2.546 36 F HA -0.260 4.277 4.527 0.016 0.000 0.388 36 F C 0.292 176.130 175.800 0.063 0.000 1.051 36 F CA -1.198 56.836 58.000 0.056 0.000 1.130 36 F CB -0.405 38.636 39.000 0.068 0.000 1.044 36 F HN 0.102 8.622 8.300 0.367 0.000 0.553 37 D N 5.111 125.642 120.400 0.217 0.000 2.737 37 D HA -0.357 4.326 4.640 0.073 0.000 0.233 37 D C -1.411 174.880 176.300 -0.015 0.000 1.155 37 D CA 1.654 55.645 54.000 -0.015 0.000 0.667 37 D CB -0.245 40.389 40.800 -0.278 0.000 1.060 37 D HN 0.268 8.883 8.370 0.408 0.000 0.427 38 K N -2.225 118.229 120.400 0.089 0.000 2.205 38 K HA 0.087 4.477 4.320 0.118 0.000 0.279 38 K C -1.127 175.616 176.600 0.238 0.000 1.027 38 K CA -0.813 55.574 56.287 0.167 0.000 0.932 38 K CB 0.996 33.633 32.500 0.229 0.000 1.032 38 K HN -0.697 7.616 8.250 0.132 0.016 0.466 39 Y N 3.330 123.700 120.300 0.116 0.000 2.617 39 Y HA 0.105 4.703 4.550 0.080 0.000 0.328 39 Y C -2.179 173.827 175.900 0.176 0.000 0.946 39 Y CA -2.098 56.066 58.100 0.107 0.000 1.241 39 Y CB -0.050 38.428 38.460 0.030 0.000 1.226 39 Y HN 0.343 8.796 8.280 0.289 0.000 0.582 40 D N -1.934 118.765 120.400 0.499 0.000 2.655 40 D HA 0.138 5.004 4.640 0.377 0.000 0.229 40 D C -2.022 174.418 176.300 0.233 0.000 1.229 40 D CA -0.845 53.364 54.000 0.349 0.000 0.807 40 D CB 2.412 43.331 40.800 0.198 0.000 1.514 40 D HN -0.391 8.254 8.370 0.548 0.054 0.444 41 I N -2.228 118.423 120.570 0.136 0.000 2.783 41 I HA 0.207 4.108 4.170 -0.449 0.000 0.312 41 I C -0.125 175.978 176.117 -0.023 0.000 0.988 41 I CA -0.628 60.621 61.300 -0.085 0.000 1.182 41 I CB 1.275 39.283 38.000 0.014 0.000 1.368 41 I HN -0.075 8.251 8.210 0.194 0.000 0.511 42 T N -1.607 112.934 114.554 -0.022 0.000 2.855 42 T HA 0.211 4.586 4.350 0.042 0.000 0.281 42 T C 1.316 176.056 174.700 0.067 0.000 1.007 42 T CA -1.645 60.486 62.100 0.052 0.000 1.009 42 T CB 2.843 71.765 68.868 0.090 0.000 0.983 42 T HN -0.098 8.101 8.240 -0.068 0.000 0.455 43 G N 3.759 112.584 108.800 0.040 0.000 2.507 43 G HA2 -0.434 3.551 3.960 0.042 0.000 0.221 43 G HA3 -0.434 3.535 3.960 0.016 0.000 0.221 43 G C 0.871 175.761 174.900 -0.018 0.000 1.119 43 G CA 2.383 47.497 45.100 0.024 0.000 0.751 43 G HN 0.709 9.022 8.290 0.038 0.000 0.574 44 E N -0.087 120.074 120.200 -0.066 0.000 2.153 44 E HA -0.179 4.066 4.350 -0.174 0.000 0.194 44 E C 0.844 177.264 176.600 -0.299 0.000 0.988 44 E CA 2.350 58.621 56.400 -0.215 0.000 0.811 44 E CB -0.189 29.313 29.700 -0.331 0.000 0.746 44 E HN 0.318 8.630 8.360 -0.035 0.027 0.466 45 Y N -5.817 114.465 120.300 -0.030 0.000 2.458 45 Y HA 0.025 4.578 4.550 0.005 0.000 0.256 45 Y C 0.676 176.559 175.900 -0.028 0.000 1.159 45 Y CA 0.773 58.863 58.100 -0.017 0.000 1.261 45 Y CB 0.248 38.691 38.460 -0.028 0.000 1.119 45 Y HN -0.244 7.958 8.280 0.085 0.129 0.524 46 V N 1.259 121.216 119.914 0.071 0.000 2.358 46 V HA -0.519 3.579 4.120 -0.037 0.000 0.246 46 V C 1.442 177.541 176.094 0.007 0.000 1.047 46 V CA 2.871 65.180 62.300 0.015 0.000 1.035 46 V CB -0.423 31.424 31.823 0.041 0.000 0.658 46 V HN -0.711 7.312 8.190 0.048 0.196 0.452 47 Q N -1.053 118.758 119.800 0.018 0.000 2.156 47 Q HA -0.336 4.292 4.340 0.009 -0.282 0.211 47 Q C 2.524 178.556 176.000 0.052 0.000 0.995 47 Q CA 2.696 58.511 55.803 0.021 0.000 0.877 47 Q CB -1.443 27.301 28.738 0.010 0.000 0.920 47 Q HN -0.265 8.008 8.270 0.004 0.000 0.416 48 I N -1.498 119.122 120.570 0.083 0.000 2.163 48 I HA -0.452 3.740 4.170 0.037 0.000 0.243 48 I C 1.921 178.088 176.117 0.084 0.000 1.085 48 I CA 2.963 64.314 61.300 0.084 0.000 1.347 48 I CB -0.824 37.293 38.000 0.195 0.000 1.044 48 I HN -0.934 7.321 8.210 0.089 0.009 0.408 49 L N -0.124 121.118 121.223 0.032 0.000 2.013 49 L HA -0.448 3.904 4.340 0.019 0.000 0.212 49 L C 1.977 178.864 176.870 0.028 0.000 1.073 49 L CA 3.352 58.145 54.840 -0.078 0.000 0.753 49 L CB -1.189 40.550 42.059 -0.533 0.000 0.890 49 L HN -0.193 7.969 8.230 0.008 0.073 0.432 50 D N -1.905 118.524 120.400 0.049 0.000 2.183 50 D HA -0.242 4.506 4.640 0.181 0.000 0.203 50 D C 2.093 178.464 176.300 0.118 0.000 0.969 50 D CA 2.875 56.947 54.000 0.121 0.000 0.842 50 D CB -0.765 40.098 40.800 0.106 0.000 0.957 50 D HN -0.412 7.965 8.370 0.012 0.000 0.484 51 A N 0.186 123.055 122.820 0.081 0.000 1.872 51 A HA -0.220 4.164 4.320 0.106 0.000 0.214 51 A C 2.180 179.860 177.584 0.160 0.000 1.187 51 A CA 2.800 54.889 52.037 0.086 0.000 0.614 51 A CB -0.674 18.349 19.000 0.039 0.000 0.826 51 A HN 0.122 8.213 8.150 0.056 0.093 0.442 52 H N -0.635 118.571 119.070 0.226 0.000 2.387 52 H HA -0.178 4.599 4.556 0.369 0.000 0.299 52 H C 2.593 178.074 175.328 0.255 0.000 1.090 52 H CA 2.964 59.186 56.048 0.289 0.000 1.332 52 H CB -0.260 29.640 29.762 0.230 0.000 1.386 52 H HN 0.697 8.906 8.280 0.079 0.119 0.516 53 A N -1.361 121.638 122.820 0.299 0.000 1.902 53 A HA -0.322 4.120 4.320 0.203 0.000 0.217 53 A C 1.785 179.474 177.584 0.175 0.000 1.181 53 A CA 3.231 55.398 52.037 0.217 0.000 0.623 53 A CB -1.059 18.067 19.000 0.209 0.000 0.818 53 A HN -0.167 8.130 8.150 0.269 0.014 0.443 54 A N -1.286 121.652 122.820 0.198 0.000 1.902 54 A HA -0.254 4.174 4.320 0.179 0.000 0.217 54 A C 1.749 179.421 177.584 0.146 0.000 1.181 54 A CA 2.818 54.985 52.037 0.217 0.000 0.623 54 A CB -0.701 18.480 19.000 0.301 0.000 0.818 54 A HN -0.472 7.723 8.150 0.210 0.081 0.443 55 Y N -0.349 119.872 120.300 -0.132 0.000 2.220 55 Y HA -0.323 3.472 4.550 -1.258 0.000 0.291 55 Y C 1.285 177.028 175.900 -0.262 0.000 1.129 55 Y CA 2.751 60.473 58.100 -0.629 0.000 1.161 55 Y CB 0.485 38.537 38.460 -0.680 0.000 0.997 55 Y HN -0.524 7.887 8.280 0.219 0.000 0.522 56 L N 0.138 121.243 121.223 -0.198 0.000 2.046 56 L HA -0.439 3.629 4.340 -0.454 0.000 0.208 56 L C 1.843 178.600 176.870 -0.187 0.000 1.077 56 L CA 3.269 57.985 54.840 -0.208 0.000 0.747 56 L CB 0.066 42.179 42.059 0.092 0.000 0.896 56 L HN 0.614 8.808 8.230 0.134 0.116 0.432 57 N N -1.501 117.153 118.700 -0.077 0.000 2.188 57 N HA -0.272 4.450 4.740 -0.030 0.000 0.184 57 N C 1.599 177.073 175.510 -0.061 0.000 1.018 57 N CA 2.647 55.676 53.050 -0.035 0.000 0.858 57 N CB 0.057 38.561 38.487 0.029 0.000 0.989 57 N HN -0.045 8.322 8.380 -0.021 0.000 0.426 58 A N -0.478 122.295 122.820 -0.078 0.000 2.024 58 A HA -0.104 4.241 4.320 0.042 0.000 0.220 58 A C 0.086 177.610 177.584 -0.101 0.000 1.164 58 A CA 1.901 53.922 52.037 -0.027 0.000 0.643 58 A CB 0.303 19.360 19.000 0.095 0.000 0.806 58 A HN -0.542 7.552 8.150 -0.092 0.000 0.451 59 T N -2.843 111.568 114.554 -0.237 0.000 2.788 59 T HA 0.375 4.648 4.350 -0.128 0.000 0.296 59 T C -2.350 172.266 174.700 -0.140 0.000 1.009 59 T CA -3.308 58.665 62.100 -0.212 0.000 0.949 59 T CB 1.118 69.766 68.868 -0.367 0.000 0.946 59 T HN -0.783 7.113 8.240 -0.329 0.146 0.453 60 P HA -0.186 4.211 4.420 -0.039 0.000 0.215 60 P C 0.647 177.921 177.300 -0.043 0.000 1.157 60 P CA 2.314 65.387 63.100 -0.046 0.000 0.868 60 P CB 0.112 31.796 31.700 -0.026 0.000 0.788 61 A N -4.887 117.906 122.820 -0.044 0.000 2.370 61 A HA 0.089 4.398 4.320 -0.019 0.000 0.238 61 A C -1.070 176.493 177.584 -0.034 0.000 1.289 61 A CA -1.011 51.008 52.037 -0.029 0.000 0.885 61 A CB -1.041 17.948 19.000 -0.017 0.000 0.961 61 A HN 0.017 8.137 8.150 -0.049 0.000 0.499 62 A N 0.594 123.370 122.820 -0.073 0.000 2.269 62 A HA 0.055 4.355 4.320 -0.034 0.000 0.302 62 A C -2.007 175.578 177.584 0.001 0.000 1.266 62 A CA -0.475 51.515 52.037 -0.078 0.000 0.894 62 A CB 0.532 19.365 19.000 -0.279 0.000 1.147 62 A HN -0.531 7.358 8.150 -0.095 0.204 0.537 63 K N 4.218 124.663 120.400 0.074 0.000 2.345 63 K HA 0.524 4.917 4.320 0.058 -0.038 0.255 63 K C -1.759 174.927 176.600 0.143 0.000 0.934 63 K CA -1.579 54.757 56.287 0.082 0.000 0.801 63 K CB 2.594 35.122 32.500 0.047 0.000 1.137 63 K HN 0.122 8.425 8.250 0.088 0.000 0.424 64 V N 2.657 122.608 119.914 0.061 0.000 2.439 64 V HA 0.083 4.119 4.120 -0.140 0.000 0.282 64 V C -2.661 173.358 176.094 -0.125 0.000 1.039 64 V CA -1.678 60.555 62.300 -0.111 0.000 0.913 64 V CB 2.406 34.082 31.823 -0.246 0.000 0.983 64 V HN 0.497 8.712 8.190 0.042 0.000 0.460 65 L N 8.282 129.403 121.223 -0.170 0.000 2.283 65 L HA 0.345 4.771 4.340 -0.082 -0.135 0.281 65 L C -1.661 175.123 176.870 -0.145 0.000 1.033 65 L CA -1.773 53.001 54.840 -0.110 0.000 0.848 65 L CB 1.674 43.703 42.059 -0.051 0.000 1.226 65 L HN 0.851 8.838 8.230 -0.253 0.091 0.429 66 V N 7.255 127.093 119.914 -0.128 0.000 2.470 66 V HA -0.104 3.929 4.120 -0.144 0.000 0.276 66 V C -1.579 174.450 176.094 -0.108 0.000 1.040 66 V CA 0.541 62.767 62.300 -0.123 0.000 1.008 66 V CB -0.077 31.683 31.823 -0.104 0.000 0.990 66 V HN 1.182 9.199 8.190 -0.108 0.107 0.477 67 E N 7.782 127.929 120.200 -0.087 0.000 2.109 67 E HA 0.146 4.444 4.350 -0.087 0.000 0.278 67 E C -0.808 175.739 176.600 -0.089 0.000 0.954 67 E CA -1.092 55.273 56.400 -0.059 0.000 0.779 67 E CB 2.365 32.081 29.700 0.027 0.000 1.093 67 E HN -0.262 8.046 8.360 -0.088 0.000 0.401 68 G N 2.545 111.256 108.800 -0.148 0.000 2.371 68 G HA2 0.356 4.204 3.960 -0.186 0.000 0.326 68 G HA3 0.356 4.169 3.960 -0.245 0.000 0.326 68 G C -1.941 172.878 174.900 -0.134 0.000 1.127 68 G CA -1.079 43.909 45.100 -0.186 0.000 0.885 68 G HN 0.451 8.516 8.290 -0.191 0.110 0.477 69 N N 3.497 122.118 118.700 -0.131 0.000 2.699 69 N HA 0.365 5.067 4.740 -0.063 0.000 0.271 69 N C -1.347 174.095 175.510 -0.114 0.000 1.216 69 N CA 0.134 53.137 53.050 -0.079 0.000 0.844 69 N CB 3.603 42.082 38.487 -0.014 0.000 1.462 69 N HN -0.131 8.146 8.380 -0.170 0.000 0.555 70 T N -0.572 113.910 114.554 -0.121 0.000 2.892 70 T HA 0.229 4.605 4.350 -0.129 -0.103 0.280 70 T C -1.089 173.525 174.700 -0.144 0.000 1.004 70 T CA -2.165 59.856 62.100 -0.132 0.000 0.950 70 T CB 1.825 70.615 68.868 -0.130 0.000 1.309 70 T HN 0.048 8.221 8.240 -0.112 0.000 0.592 71 D N -0.924 119.334 120.400 -0.236 0.000 2.443 71 D HA -0.095 4.373 4.640 -0.286 0.000 0.239 71 D C 0.034 176.188 176.300 -0.244 0.000 1.136 71 D CA 0.606 54.373 54.000 -0.389 0.000 0.879 71 D CB 0.677 40.877 40.800 -1.000 0.000 1.195 71 D HN 0.084 8.315 8.370 -0.231 0.000 0.443 72 E N -0.300 119.817 120.200 -0.138 0.000 2.204 72 E HA -0.325 3.995 4.350 -0.049 0.000 0.195 72 E C -0.089 176.469 176.600 -0.071 0.000 0.990 72 E CA 1.431 57.798 56.400 -0.055 0.000 0.821 72 E CB -0.452 29.257 29.700 0.016 0.000 0.750 72 E HN 0.304 8.608 8.360 -0.094 0.000 0.477 73 R N 0.461 120.901 120.500 -0.100 0.000 2.526 73 R HA -0.302 4.020 4.340 -0.030 0.000 0.319 73 R C 0.661 176.875 176.300 -0.144 0.000 0.888 73 R CA 1.463 57.513 56.100 -0.084 0.000 1.127 73 R CB -1.428 28.828 30.300 -0.073 0.000 0.888 73 R HN -0.409 7.748 8.270 -0.146 0.024 0.410 74 G N 5.437 114.166 108.800 -0.118 0.000 2.731 74 G HA2 -0.249 3.619 3.960 -0.153 0.000 0.218 74 G HA3 -0.249 3.560 3.960 -0.252 0.000 0.218 74 G C -1.843 173.028 174.900 -0.049 0.000 1.349 74 G CA -0.202 44.809 45.100 -0.148 0.000 1.225 74 G HN 0.104 8.346 8.290 -0.079 0.000 0.526 75 T N -0.742 113.814 114.554 0.002 0.000 2.977 75 T HA 0.403 4.869 4.350 0.017 -0.106 0.345 75 T C -2.232 172.506 174.700 0.062 0.000 1.562 75 T CA -2.419 59.705 62.100 0.040 0.000 1.090 75 T CB 0.422 69.326 68.868 0.060 0.000 1.383 75 T HN -0.569 7.724 8.240 0.005 -0.051 0.484 76 P HA -0.360 4.068 4.420 0.015 0.000 0.217 76 P C 0.840 178.155 177.300 0.025 0.000 1.158 76 P CA 3.201 66.315 63.100 0.023 0.000 0.887 76 P CB 0.192 31.902 31.700 0.017 0.000 0.792 77 E N -2.950 117.271 120.200 0.034 0.000 2.077 77 E HA -0.283 4.060 4.350 -0.012 0.000 0.193 77 E C 2.326 178.944 176.600 0.030 0.000 0.989 77 E CA 3.309 59.719 56.400 0.017 0.000 0.800 77 E CB -0.880 28.830 29.700 0.016 0.000 0.746 77 E HN 0.299 8.676 8.360 0.039 0.006 0.452 78 Y N 0.468 120.749 120.300 -0.031 0.000 2.184 78 Y HA -0.320 4.214 4.550 -0.026 0.000 0.290 78 Y C 1.632 177.503 175.900 -0.048 0.000 1.129 78 Y CA 3.127 61.209 58.100 -0.029 0.000 1.144 78 Y CB 0.084 38.536 38.460 -0.013 0.000 0.995 78 Y HN -0.350 7.954 8.280 0.193 0.092 0.513 79 N N 0.380 119.209 118.700 0.214 0.000 2.054 79 N HA -0.372 4.444 4.740 0.127 0.000 0.193 79 N C 1.919 177.420 175.510 -0.016 0.000 1.066 79 N CA 3.776 56.876 53.050 0.084 0.000 0.853 79 N CB -0.177 38.318 38.487 0.012 0.000 1.048 79 N HN 0.431 8.801 8.380 0.178 0.117 0.431 80 I N 1.228 121.771 120.570 -0.046 0.000 2.210 80 I HA -0.518 3.569 4.170 -0.138 0.000 0.249 80 I C 1.506 177.552 176.117 -0.118 0.000 1.047 80 I CA 3.647 64.887 61.300 -0.101 0.000 1.323 80 I CB 0.006 37.952 38.000 -0.090 0.000 1.017 80 I HN 0.038 8.160 8.210 -0.024 0.074 0.427 81 A N -0.968 121.795 122.820 -0.095 0.000 1.841 81 A HA -0.298 3.953 4.320 -0.115 0.000 0.214 81 A C 1.878 179.374 177.584 -0.146 0.000 1.195 81 A CA 3.197 55.163 52.037 -0.120 0.000 0.611 81 A CB -0.845 18.072 19.000 -0.139 0.000 0.835 81 A HN -0.605 7.495 8.150 -0.064 0.012 0.443 82 L N -1.914 119.234 121.223 -0.125 0.000 2.051 82 L HA -0.364 3.888 4.340 -0.147 0.000 0.214 82 L C 2.490 179.183 176.870 -0.295 0.000 1.076 82 L CA 2.945 57.696 54.840 -0.149 0.000 0.758 82 L CB -1.055 40.995 42.059 -0.016 0.000 0.890 82 L HN -0.355 7.827 8.230 -0.080 0.000 0.433 83 G N -2.780 105.865 108.800 -0.259 0.000 2.424 83 G HA2 -0.367 3.322 3.960 -0.452 0.000 0.214 83 G HA3 -0.367 3.420 3.960 -0.287 0.000 0.214 83 G C 0.884 175.577 174.900 -0.345 0.000 1.202 83 G CA 1.571 46.465 45.100 -0.343 0.000 0.793 83 G HN 0.483 8.550 8.290 -0.179 0.116 0.534 84 Q N 2.475 122.123 119.800 -0.253 0.000 2.173 84 Q HA -0.435 3.780 4.340 -0.208 0.000 0.208 84 Q C 2.813 178.688 176.000 -0.209 0.000 0.989 84 Q CA 3.451 59.129 55.803 -0.208 0.000 0.872 84 Q CB -0.033 28.611 28.738 -0.155 0.000 0.909 84 Q HN 0.449 8.463 8.270 -0.218 0.125 0.420 85 R N -1.991 118.352 120.500 -0.262 0.000 2.062 85 R HA -0.287 4.016 4.340 -0.062 0.000 0.231 85 R C 2.726 178.725 176.300 -0.502 0.000 1.136 85 R CA 3.509 59.458 56.100 -0.251 0.000 0.948 85 R CB -0.258 29.938 30.300 -0.174 0.000 0.845 85 R HN -0.149 7.938 8.270 -0.275 0.018 0.430 86 R N -0.585 119.366 120.500 -0.914 0.000 2.117 86 R HA -0.393 3.413 4.340 -0.890 0.000 0.243 86 R C 2.422 178.526 176.300 -0.326 0.000 1.143 86 R CA 3.209 58.836 56.100 -0.788 0.000 0.968 86 R CB -0.557 29.191 30.300 -0.920 0.000 0.863 86 R HN -0.477 7.212 8.270 -0.867 0.061 0.444 87 A N -1.947 120.690 122.820 -0.304 0.000 1.933 87 A HA -0.361 3.872 4.320 -0.144 0.000 0.218 87 A C 1.472 179.017 177.584 -0.066 0.000 1.175 87 A CA 3.525 55.462 52.037 -0.167 0.000 0.628 87 A CB -0.816 18.076 19.000 -0.180 0.000 0.814 87 A HN 0.709 8.442 8.150 -0.375 0.192 0.444 88 D N -1.811 118.559 120.400 -0.050 0.000 2.219 88 D HA -0.212 4.437 4.640 0.016 0.000 0.205 88 D C 1.841 178.204 176.300 0.105 0.000 0.970 88 D CA 3.317 57.335 54.000 0.031 0.000 0.851 88 D CB -0.135 40.698 40.800 0.055 0.000 0.943 88 D HN -0.310 7.845 8.370 -0.112 0.149 0.488 89 A N 0.057 122.972 122.820 0.159 0.000 1.855 89 A HA -0.251 4.217 4.320 0.246 0.000 0.215 89 A C 1.964 179.684 177.584 0.227 0.000 1.191 89 A CA 3.074 55.260 52.037 0.248 0.000 0.613 89 A CB -0.357 18.866 19.000 0.371 0.000 0.829 89 A HN -0.721 7.327 8.150 0.097 0.160 0.442 90 V N -1.681 118.337 119.914 0.172 0.000 2.453 90 V HA -0.458 3.786 4.120 0.208 0.000 0.247 90 V C 2.002 178.184 176.094 0.147 0.000 1.048 90 V CA 3.380 65.773 62.300 0.155 0.000 1.049 90 V CB -0.733 31.137 31.823 0.078 0.000 0.672 90 V HN -0.529 7.735 8.190 0.124 0.000 0.457 91 K N 0.428 120.881 120.400 0.089 0.000 2.057 91 K HA -0.293 4.060 4.320 0.056 0.000 0.207 91 K C 2.428 179.088 176.600 0.100 0.000 1.049 91 K CA 3.040 59.368 56.287 0.068 0.000 0.931 91 K CB -1.213 31.302 32.500 0.025 0.000 0.714 91 K HN 0.373 8.662 8.250 0.065 0.000 0.440 92 G N -2.143 106.725 108.800 0.113 0.000 2.484 92 G HA2 -0.215 3.787 3.960 0.070 0.000 0.218 92 G HA3 -0.215 3.797 3.960 0.087 0.000 0.218 92 G C 0.587 175.564 174.900 0.128 0.000 1.130 92 G CA 1.342 46.501 45.100 0.098 0.000 0.784 92 G HN -0.105 8.151 8.290 0.116 0.104 0.543 93 Y N 3.836 124.170 120.300 0.056 0.000 2.070 93 Y HA -0.386 4.199 4.550 0.058 0.000 0.279 93 Y C 1.512 177.447 175.900 0.057 0.000 1.134 93 Y CA 3.141 61.279 58.100 0.062 0.000 1.113 93 Y CB 0.150 38.658 38.460 0.080 0.000 0.981 93 Y HN -0.688 7.617 8.280 0.295 0.153 0.487 94 L N -3.719 117.741 121.223 0.394 0.000 2.127 94 L HA -0.482 4.056 4.340 0.329 0.000 0.211 94 L C 2.152 179.109 176.870 0.144 0.000 1.089 94 L CA 2.656 57.652 54.840 0.260 0.000 0.757 94 L CB -0.766 41.396 42.059 0.172 0.000 0.899 94 L HN -0.277 8.166 8.230 0.355 0.000 0.434 95 A N -0.833 122.053 122.820 0.109 0.000 1.902 95 A HA -0.008 4.620 4.320 0.054 -0.276 0.217 95 A C 3.043 180.648 177.584 0.035 0.000 1.181 95 A CA 2.594 54.666 52.037 0.060 0.000 0.623 95 A CB -0.728 18.301 19.000 0.048 0.000 0.818 95 A HN -0.310 7.804 8.150 0.131 0.114 0.443 96 G N -2.605 106.204 108.800 0.014 0.000 2.443 96 G HA2 -0.225 3.722 3.960 -0.022 0.000 0.219 96 G HA3 -0.225 3.687 3.960 -0.080 0.000 0.219 96 G C 0.945 175.833 174.900 -0.019 0.000 1.131 96 G CA 1.007 46.089 45.100 -0.031 0.000 0.775 96 G HN -0.043 8.162 8.290 0.027 0.101 0.547 97 K N -1.479 118.934 120.400 0.021 0.000 2.486 97 K HA -0.113 4.220 4.320 0.023 0.000 0.194 97 K C 0.369 176.997 176.600 0.046 0.000 1.033 97 K CA 0.077 56.392 56.287 0.048 0.000 1.004 97 K CB 0.115 32.687 32.500 0.120 0.000 0.798 97 K HN -0.590 7.542 8.250 0.051 0.149 0.495 98 G N -2.434 106.389 108.800 0.038 0.000 2.192 98 G HA2 -0.293 3.680 3.960 0.021 0.000 0.193 98 G HA3 -0.293 3.685 3.960 0.031 0.000 0.193 98 G C -0.422 174.498 174.900 0.033 0.000 0.999 98 G CA -0.363 44.755 45.100 0.031 0.000 0.659 98 G HN -0.491 7.629 8.290 0.036 0.191 0.503 99 V N 2.651 122.593 119.914 0.046 0.000 2.508 99 V HA -0.113 4.026 4.120 0.032 0.000 0.281 99 V C -0.327 175.785 176.094 0.031 0.000 1.041 99 V CA 0.874 63.199 62.300 0.042 0.000 1.016 99 V CB 0.412 32.272 31.823 0.061 0.000 0.984 99 V HN -0.465 7.760 8.190 0.060 0.000 0.478 100 D N 7.478 127.890 120.400 0.020 0.000 2.423 100 D HA -0.172 4.477 4.640 0.015 0.000 0.238 100 D C 1.185 177.494 176.300 0.016 0.000 1.142 100 D CA 0.960 54.968 54.000 0.015 0.000 0.884 100 D CB 2.229 43.035 40.800 0.008 0.000 1.199 100 D HN 0.237 8.616 8.370 0.016 0.000 0.438 101 A N 6.469 129.297 122.820 0.013 0.000 1.933 101 A HA -0.200 4.130 4.320 0.015 0.000 0.218 101 A C 1.958 179.547 177.584 0.007 0.000 1.175 101 A CA 2.562 54.606 52.037 0.011 0.000 0.628 101 A CB -0.028 18.977 19.000 0.008 0.000 0.814 101 A HN 0.445 8.602 8.150 0.011 0.000 0.444 102 G N -3.031 105.773 108.800 0.006 0.000 2.479 102 G HA2 -0.320 3.642 3.960 0.002 0.000 0.220 102 G HA3 -0.320 3.643 3.960 0.004 0.000 0.220 102 G C 0.624 175.528 174.900 0.006 0.000 1.115 102 G CA 1.684 46.787 45.100 0.004 0.000 0.757 102 G HN -0.184 8.338 8.290 0.006 -0.229 0.560 103 K N -0.936 119.470 120.400 0.009 0.000 2.393 103 K HA -0.021 4.308 4.320 0.015 0.000 0.193 103 K C -1.521 175.088 176.600 0.015 0.000 1.026 103 K CA -0.158 56.137 56.287 0.014 0.000 1.064 103 K CB 0.341 32.849 32.500 0.012 0.000 0.833 103 K HN -0.571 7.518 8.250 0.010 0.167 0.521 104 L N -1.803 119.425 121.223 0.009 0.000 2.343 104 L HA 0.265 4.714 4.340 -0.004 -0.112 0.275 104 L C -0.130 176.732 176.870 -0.013 0.000 1.056 104 L CA -0.722 54.117 54.840 -0.000 0.000 0.804 104 L CB 1.807 43.870 42.059 0.008 0.000 1.203 104 L HN -0.362 7.666 8.230 0.009 0.207 0.440 105 G N -1.025 107.757 108.800 -0.030 0.000 2.719 105 G HA2 0.376 4.316 3.960 -0.033 0.000 0.298 105 G HA3 0.376 4.315 3.960 -0.035 0.000 0.298 105 G C -2.902 171.961 174.900 -0.061 0.000 1.411 105 G CA 0.011 45.087 45.100 -0.039 0.000 0.991 105 G HN -0.007 8.259 8.290 -0.040 0.000 0.509 106 T N -0.026 114.485 114.554 -0.071 0.000 2.903 106 T HA 0.981 5.466 4.350 -0.106 -0.198 0.299 106 T C -1.130 173.489 174.700 -0.134 0.000 1.093 106 T CA -2.336 59.703 62.100 -0.101 0.000 1.002 106 T CB 3.535 72.346 68.868 -0.096 0.000 1.127 106 T HN 0.145 8.347 8.240 -0.063 0.000 0.488 107 V N -3.094 116.707 119.914 -0.189 0.000 3.279 107 V HA 0.385 4.345 4.120 -0.267 0.000 0.296 107 V C -2.560 173.304 176.094 -0.383 0.000 1.470 107 V CA -1.907 60.216 62.300 -0.295 0.000 1.065 107 V CB 3.861 35.483 31.823 -0.336 0.000 1.124 107 V HN 0.268 8.348 8.190 -0.182 0.000 0.461 108 S N 0.230 115.588 115.700 -0.569 0.000 2.563 108 S HA 0.537 5.049 4.470 -0.396 -0.280 0.279 108 S C -1.445 172.811 174.600 -0.573 0.000 1.155 108 S CA -0.162 57.752 58.200 -0.475 0.000 0.928 108 S CB 1.619 64.650 63.200 -0.282 0.000 1.107 108 S HN -0.056 7.851 8.310 -0.670 0.000 0.462 109 Y N 5.402 125.660 120.300 -0.070 0.000 2.696 109 Y HA 0.268 4.791 4.550 -0.046 0.000 0.260 109 Y C 0.554 176.422 175.900 -0.053 0.000 1.165 109 Y CA -1.699 56.369 58.100 -0.054 0.000 1.189 109 Y CB -0.092 38.340 38.460 -0.047 0.000 1.180 109 Y HN 0.054 8.470 8.280 -0.108 -0.201 0.538 110 G N 1.437 110.246 108.800 0.015 0.000 3.982 110 G HA2 -0.600 3.341 3.960 -0.032 0.000 0.261 110 G HA3 -0.600 3.346 3.960 -0.022 0.000 0.261 110 G C 0.386 175.295 174.900 0.015 0.000 0.858 110 G CA 2.214 47.309 45.100 -0.008 0.000 0.716 110 G HN -0.562 7.625 8.290 -0.053 0.070 1.446 111 E N 0.846 121.053 120.200 0.013 0.000 2.347 111 E HA -0.320 4.035 4.350 0.008 0.000 0.196 111 E C 1.656 178.275 176.600 0.032 0.000 1.008 111 E CA 1.576 57.985 56.400 0.015 0.000 0.852 111 E CB -0.148 29.558 29.700 0.010 0.000 0.783 111 E HN -0.094 8.368 8.360 0.008 -0.097 0.505 112 E N -0.819 119.416 120.200 0.057 0.000 2.019 112 E HA -0.253 4.128 4.350 0.052 0.000 0.208 112 E C 0.058 176.683 176.600 0.041 0.000 1.030 112 E CA 2.578 59.022 56.400 0.073 0.000 0.856 112 E CB 0.338 30.134 29.700 0.160 0.000 0.781 112 E HN -0.247 8.045 8.360 0.062 0.105 0.471 113 K N -2.898 117.526 120.400 0.041 0.000 2.646 113 K HA 0.440 4.752 4.320 -0.014 0.000 0.210 113 K C -2.371 174.227 176.600 -0.002 0.000 1.020 113 K CA -2.964 53.314 56.287 -0.015 0.000 1.040 113 K CB -0.057 32.382 32.500 -0.102 0.000 1.253 113 K HN -0.395 7.915 8.250 0.099 0.000 0.532 114 P HA -0.068 4.360 4.420 0.013 0.000 0.269 114 P C -0.598 176.706 177.300 0.006 0.000 1.217 114 P CA -0.253 62.854 63.100 0.013 0.000 0.783 114 P CB 0.473 32.189 31.700 0.027 0.000 0.898 115 A N 0.829 123.655 122.820 0.010 0.000 1.982 115 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 115 A C 0.108 177.706 177.584 0.023 0.000 1.457 115 A CA 0.685 52.726 52.037 0.007 0.000 0.654 115 A CB 0.715 19.714 19.000 -0.001 0.000 1.150 115 A HN 0.124 8.411 8.150 0.012 -0.130 0.509 116 V N 0.814 120.752 119.914 0.041 0.000 2.389 116 V HA -0.133 4.010 4.120 0.040 0.000 0.264 116 V C -0.821 175.312 176.094 0.066 0.000 1.049 116 V CA 0.208 62.540 62.300 0.053 0.000 0.932 116 V CB 0.295 32.160 31.823 0.070 0.000 1.011 116 V HN -0.049 8.605 8.190 0.041 -0.440 0.475 117 L N 8.710 129.961 121.223 0.046 0.000 2.453 117 L HA -0.030 4.350 4.340 0.067 0.000 0.272 117 L C 0.414 177.308 176.870 0.040 0.000 1.182 117 L CA 1.070 55.939 54.840 0.049 0.000 0.858 117 L CB 0.349 42.425 42.059 0.029 0.000 1.120 117 L HN 0.340 8.590 8.230 0.033 0.000 0.474 118 G N 1.779 110.618 108.800 0.065 0.000 2.408 118 G HA2 -0.149 3.813 3.960 0.003 0.000 0.682 118 G HA3 -0.149 3.755 3.960 -0.094 0.000 0.682 118 G C -2.617 172.283 174.900 -0.000 0.000 1.303 118 G CA -0.982 44.111 45.100 -0.013 0.000 0.966 118 G HN -0.350 8.003 8.290 0.106 0.000 0.560 119 H N -4.286 114.618 119.070 -0.276 0.000 2.514 119 H HA 0.307 4.110 4.556 -1.255 0.000 0.226 119 H C -2.072 172.746 175.328 -0.849 0.000 1.421 119 H CA -1.268 54.301 56.048 -0.799 0.000 1.394 119 H CB -0.235 29.216 29.762 -0.518 0.000 1.701 119 H HN 0.096 7.919 8.280 -0.760 0.000 0.515 120 D N 1.023 121.021 120.400 -0.671 0.000 2.645 120 D HA 0.038 4.439 4.640 -0.399 0.000 0.228 120 D C 0.201 176.391 176.300 -0.183 0.000 1.148 120 D CA -1.383 52.381 54.000 -0.393 0.000 0.860 120 D CB 2.688 43.323 40.800 -0.276 0.000 1.548 120 D HN -0.735 7.331 8.370 -0.507 0.000 0.460 121 E N 2.114 122.269 120.200 -0.075 0.000 2.236 121 E HA -0.433 3.990 4.350 0.122 0.000 0.205 121 E C 1.002 177.648 176.600 0.076 0.000 1.028 121 E CA 3.405 59.834 56.400 0.049 0.000 0.827 121 E CB -0.138 29.585 29.700 0.039 0.000 0.735 121 E HN 0.499 8.797 8.360 -0.102 0.000 0.470 122 A N -1.817 121.018 122.820 0.026 0.000 1.840 122 A HA -0.174 4.184 4.320 0.064 0.000 0.214 122 A C 2.091 179.723 177.584 0.079 0.000 1.198 122 A CA 2.694 54.757 52.037 0.044 0.000 0.608 122 A CB -1.049 17.955 19.000 0.007 0.000 0.839 122 A HN 0.016 8.113 8.150 -0.023 0.039 0.443 123 A N -1.219 121.631 122.820 0.049 0.000 1.898 123 A HA -0.127 4.245 4.320 0.087 0.000 0.216 123 A C 2.290 180.000 177.584 0.209 0.000 1.181 123 A CA 2.724 54.815 52.037 0.091 0.000 0.620 123 A CB -0.808 18.214 19.000 0.036 0.000 0.819 123 A HN -0.481 7.662 8.150 -0.013 0.000 0.442 124 Y N -2.411 117.899 120.300 0.018 0.000 2.145 124 Y HA -0.336 4.223 4.550 0.015 0.000 0.286 124 Y C 2.555 178.484 175.900 0.048 0.000 1.145 124 Y CA 1.427 59.539 58.100 0.020 0.000 1.148 124 Y CB -0.809 37.650 38.460 -0.002 0.000 0.981 124 Y HN 0.775 9.054 8.280 0.194 0.117 0.507 125 S N -1.843 114.000 115.700 0.239 0.000 2.382 125 S HA -0.301 4.289 4.470 0.202 0.000 0.228 125 S C 1.083 175.824 174.600 0.234 0.000 1.027 125 S CA 2.911 61.242 58.200 0.218 0.000 0.991 125 S CB -0.009 63.318 63.200 0.211 0.000 0.823 125 S HN -0.429 7.908 8.310 0.235 0.115 0.469 126 K N -1.653 118.877 120.400 0.216 0.000 2.211 126 K HA -0.244 4.341 4.320 0.441 0.000 0.203 126 K C 0.173 176.791 176.600 0.030 0.000 1.050 126 K CA 1.986 58.403 56.287 0.217 0.000 0.945 126 K CB 0.092 32.698 32.500 0.175 0.000 0.732 126 K HN -0.585 7.684 8.250 0.193 0.097 0.451 127 N N -3.254 115.462 118.700 0.027 0.000 2.333 127 N HA -0.052 4.660 4.740 -0.046 0.000 0.178 127 N C 0.653 176.095 175.510 -0.113 0.000 1.018 127 N CA 0.903 53.930 53.050 -0.039 0.000 0.882 127 N CB 0.529 39.012 38.487 -0.006 0.000 0.984 127 N HN -0.794 7.486 8.380 0.091 0.154 0.434 128 R N 0.694 121.141 120.500 -0.089 0.000 2.824 128 R HA -0.180 4.111 4.340 -0.082 0.000 0.240 128 R C -1.370 174.829 176.300 -0.168 0.000 1.548 128 R CA 1.002 57.060 56.100 -0.070 0.000 1.119 128 R CB -1.855 28.476 30.300 0.051 0.000 1.189 128 R HN -0.408 7.761 8.270 -0.023 0.088 0.596 129 R N -0.289 120.087 120.500 -0.206 0.000 2.629 129 R HA 0.669 5.083 4.340 -0.109 -0.139 0.266 129 R C -2.780 173.439 176.300 -0.135 0.000 1.051 129 R CA -1.386 54.557 56.100 -0.261 0.000 0.895 129 R CB 4.386 34.281 30.300 -0.676 0.000 1.246 129 R HN 0.086 8.228 8.270 -0.172 0.025 0.459 130 A N 2.750 125.548 122.820 -0.036 0.000 2.323 130 A HA 0.742 5.157 4.320 -0.100 -0.155 0.305 130 A C -1.595 175.969 177.584 -0.034 0.000 1.275 130 A CA -1.618 50.384 52.037 -0.057 0.000 0.804 130 A CB 2.172 21.127 19.000 -0.074 0.000 1.152 130 A HN 0.240 8.422 8.150 0.053 0.000 0.487 131 V N 5.602 125.488 119.914 -0.046 0.000 2.408 131 V HA 0.124 4.358 4.120 -0.008 -0.118 0.267 131 V C -0.113 175.947 176.094 -0.058 0.000 1.047 131 V CA -1.757 60.526 62.300 -0.028 0.000 0.937 131 V CB -0.172 31.642 31.823 -0.014 0.000 0.999 131 V HN 0.287 8.446 8.190 -0.051 0.000 0.472 132 L N 8.709 129.885 121.223 -0.078 0.000 2.742 132 L HA -0.236 3.971 4.340 -0.222 0.000 0.275 132 L C -1.073 175.638 176.870 -0.265 0.000 1.141 132 L CA 0.380 55.087 54.840 -0.221 0.000 0.987 132 L CB -2.435 39.433 42.059 -0.320 0.000 1.319 132 L HN 0.831 8.950 8.230 -0.023 0.098 0.478 133 A N 7.367 130.051 122.820 -0.228 0.000 2.276 133 A HA 0.239 4.506 4.320 -0.088 0.000 0.316 133 A C -1.773 175.694 177.584 -0.195 0.000 1.229 133 A CA -1.214 50.737 52.037 -0.143 0.000 0.851 133 A CB 2.033 21.005 19.000 -0.046 0.000 1.165 133 A HN 0.791 8.736 8.150 -0.201 0.084 0.513 134 Y N 0.000 120.283 120.300 -0.029 0.000 2.660 134 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 134 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 134 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 134 Y HN 0.000 8.341 8.280 0.102 0.000 0.758