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 1pqa_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR NGGPWcGGSL LNANTVLTAA HcVSGYAQSG DATA SEQUENCE FQIRAGSLSR TSGGITSSLS SVRVHPSYSG NNNDLAILKL STSIPSGGNI DATA SEQUENCE GYARLAASGS DPVAGSSATV AGWGATSEGG SSTPVNLLKV TVPIVSRATc DATA SEQUENCE RAQYGTSAIT NQMFcAGVSS GGKDScQGDX GGPIVDSSNT LIGAVSWGNG DATA SEQUENCE cARPNYSGVY ASVGALRSFI DTYA 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 16 I HA 0.000 4.155 4.170 -0.024 0.000 0.288 16 I C 0.000 176.107 176.117 -0.017 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 5.573 125.482 119.914 -0.007 0.000 2.427 17 V HA 0.230 4.491 4.120 -0.002 -0.143 0.286 17 V C 0.890 176.984 176.094 0.001 0.000 1.034 17 V CA -1.777 60.523 62.300 -0.001 0.000 0.893 17 V CB 0.429 32.255 31.823 0.004 0.000 0.982 17 V HN 0.780 8.967 8.190 -0.005 0.000 0.452 18 G N 6.976 115.776 108.800 0.001 0.000 2.143 18 G HA2 -0.380 3.582 3.960 0.003 0.000 0.248 18 G HA3 -0.380 3.739 3.960 0.006 -0.156 0.248 18 G C -0.702 174.198 174.900 0.000 0.000 0.991 18 G CA 0.366 45.467 45.100 0.003 0.000 0.689 18 G HN 0.735 9.025 8.290 0.001 0.000 0.522 19 G N -1.600 107.196 108.800 -0.006 0.000 2.532 19 G HA2 0.371 4.366 3.960 -0.006 0.000 0.291 19 G HA3 0.371 4.376 3.960 -0.020 -0.057 0.291 19 G C -1.387 173.508 174.900 -0.009 0.000 1.349 19 G CA -0.973 44.120 45.100 -0.010 0.000 1.038 19 G HN -0.487 7.753 8.290 -0.008 0.045 0.518 20 T N -4.297 110.250 114.554 -0.011 0.000 2.865 20 T HA 0.290 4.635 4.350 -0.009 0.000 0.294 20 T C -0.654 174.036 174.700 -0.017 0.000 1.119 20 T CA -1.688 60.406 62.100 -0.009 0.000 1.007 20 T CB 2.312 71.179 68.868 -0.002 0.000 1.225 20 T HN 0.342 8.575 8.240 -0.012 0.000 0.515 21 S N 2.473 118.164 115.700 -0.014 0.000 2.525 21 S HA -0.178 4.273 4.470 -0.033 0.000 0.285 21 S C 0.066 174.659 174.600 -0.012 0.000 1.283 21 S CA 1.066 59.255 58.200 -0.018 0.000 1.072 21 S CB 0.242 63.438 63.200 -0.007 0.000 0.867 21 S HN 0.195 8.499 8.310 -0.009 0.000 0.492 22 A N 6.910 129.721 122.820 -0.015 0.000 2.425 22 A HA -0.126 4.299 4.320 0.041 -0.080 0.242 22 A C -0.292 177.291 177.584 -0.001 0.000 1.077 22 A CA 0.133 52.184 52.037 0.022 0.000 0.781 22 A CB 0.941 19.982 19.000 0.067 0.000 1.020 22 A HN -0.015 8.108 8.150 -0.045 0.000 0.494 23 S N 2.071 117.760 115.700 -0.019 0.000 2.617 23 S HA 0.145 4.606 4.470 -0.015 0.000 0.283 23 S C -0.411 174.169 174.600 -0.033 0.000 1.189 23 S CA -0.406 57.777 58.200 -0.029 0.000 1.036 23 S CB 1.888 65.060 63.200 -0.046 0.000 1.014 23 S HN 0.048 8.674 8.310 -0.031 -0.335 0.522 24 A N 1.511 124.320 122.820 -0.018 0.000 2.567 24 A HA -0.152 4.169 4.320 0.001 0.000 0.240 24 A C 0.760 178.319 177.584 -0.043 0.000 1.053 24 A CA 1.748 53.777 52.037 -0.014 0.000 0.755 24 A CB -0.397 18.601 19.000 -0.003 0.000 0.978 24 A HN 0.301 8.444 8.150 -0.012 0.000 0.507 25 G N 3.653 112.426 108.800 -0.045 0.000 2.176 25 G HA2 -0.360 3.626 3.960 -0.054 0.000 0.253 25 G HA3 -0.360 3.571 3.960 -0.066 -0.010 0.253 25 G C 0.074 174.883 174.900 -0.151 0.000 0.979 25 G CA 0.406 45.463 45.100 -0.072 0.000 0.641 25 G HN 0.258 8.534 8.290 -0.023 0.000 0.530 26 D N 0.912 121.176 120.400 -0.227 0.000 2.178 26 D HA -0.168 4.190 4.640 -0.471 0.000 0.201 26 D C 0.227 175.958 176.300 -0.949 0.000 0.980 26 D CA 2.087 55.756 54.000 -0.552 0.000 0.842 26 D CB 0.453 40.864 40.800 -0.648 0.000 0.948 26 D HN -0.283 7.939 8.370 -0.156 0.054 0.472 27 F N -3.449 116.389 119.950 -0.187 0.000 2.769 27 F HA 0.386 4.666 4.527 -0.413 0.000 0.358 27 F C -2.119 173.416 175.800 -0.440 0.000 1.285 27 F CA -2.916 54.826 58.000 -0.429 0.000 1.199 27 F CB -0.281 38.388 39.000 -0.552 0.000 1.558 27 F HN -0.322 7.807 8.300 -0.235 0.030 0.583 28 P HA -0.042 4.522 4.420 -0.017 -0.154 0.225 28 P C 0.406 177.729 177.300 0.037 0.000 1.148 28 P CA 1.579 64.669 63.100 -0.017 0.000 0.779 28 P CB 0.147 31.875 31.700 0.047 0.000 0.780 29 F N -7.403 112.640 119.950 0.155 0.000 2.727 29 F HA 0.430 5.215 4.527 0.169 -0.157 0.302 29 F C -0.548 175.370 175.800 0.196 0.000 1.097 29 F CA -2.432 55.674 58.000 0.177 0.000 1.330 29 F CB -0.356 38.756 39.000 0.186 0.000 1.084 29 F HN -0.470 7.565 8.300 -0.351 0.054 0.578 30 I N 2.205 122.639 120.570 -0.228 0.000 2.634 30 I HA 0.177 4.528 4.170 0.062 -0.143 0.284 30 I C -0.896 175.333 176.117 0.187 0.000 1.124 30 I CA 0.060 61.346 61.300 -0.024 0.000 1.417 30 I CB 1.684 39.603 38.000 -0.134 0.000 1.396 30 I HN -0.496 7.435 8.210 -0.374 0.055 0.571 31 V N 3.681 123.742 119.914 0.245 0.000 2.769 31 V HA 0.952 5.334 4.120 0.192 -0.148 0.312 31 V C -1.400 174.817 176.094 0.206 0.000 1.061 31 V CA -3.550 58.872 62.300 0.203 0.000 0.931 31 V CB 3.137 35.046 31.823 0.143 0.000 1.010 31 V HN 0.227 8.563 8.190 0.243 0.000 0.433 32 S N 2.033 117.671 115.700 -0.103 0.000 2.541 32 S HA 0.359 4.703 4.470 -0.210 0.000 0.283 32 S C -0.486 174.038 174.600 -0.127 0.000 1.196 32 S CA -1.463 56.501 58.200 -0.394 0.000 1.062 32 S CB 1.624 64.110 63.200 -1.190 0.000 1.009 32 S HN 0.012 8.247 8.310 -0.125 0.000 0.502 33 I N 4.281 124.844 120.570 -0.011 0.000 2.382 33 I HA 0.623 5.031 4.170 0.087 -0.186 0.285 33 I C -0.667 175.554 176.117 0.175 0.000 1.007 33 I CA -1.188 60.180 61.300 0.114 0.000 1.142 33 I CB 1.579 39.689 38.000 0.184 0.000 1.289 33 I HN 0.520 8.729 8.210 -0.002 0.000 0.453 34 S N 7.072 122.843 115.700 0.118 0.000 2.646 34 S HA 0.620 5.278 4.470 0.128 -0.111 0.276 34 S C -1.292 173.353 174.600 0.074 0.000 1.222 34 S CA -1.458 56.797 58.200 0.091 0.000 1.014 34 S CB 2.418 65.609 63.200 -0.015 0.000 0.991 34 S HN 0.462 8.820 8.310 0.079 0.000 0.533 35 R N 1.438 121.874 120.500 -0.106 0.000 2.502 35 R HA 0.383 4.556 4.340 -0.625 -0.207 0.298 35 R C -0.506 175.535 176.300 -0.431 0.000 1.018 35 R CA -0.448 55.333 56.100 -0.532 0.000 0.899 35 R CB 2.386 32.003 30.300 -1.139 0.000 1.181 35 R HN 0.387 8.632 8.270 -0.042 0.000 0.444 36 N N 6.077 124.531 118.700 -0.410 0.000 2.818 36 N HA -0.330 4.250 4.740 -0.266 0.000 0.250 36 N C -0.096 175.305 175.510 -0.180 0.000 1.108 36 N CA 1.383 54.261 53.050 -0.287 0.000 0.745 36 N CB -1.426 36.872 38.487 -0.316 0.000 1.104 36 N HN 1.052 9.163 8.380 -0.449 0.000 0.557 37 G N -4.181 104.530 108.800 -0.147 0.000 2.155 37 G HA2 -0.365 3.545 3.960 -0.083 0.000 0.257 37 G HA3 -0.365 3.544 3.960 -0.085 0.000 0.257 37 G C -0.950 173.908 174.900 -0.069 0.000 0.983 37 G CA 0.812 45.856 45.100 -0.093 0.000 0.676 37 G HN 0.367 8.540 8.290 -0.165 0.018 0.528 38 G N -1.151 107.608 108.800 -0.069 0.000 2.630 38 G HA2 0.494 4.442 3.960 -0.019 0.000 0.296 38 G HA3 0.494 4.447 3.960 -0.012 0.000 0.296 38 G C -3.201 171.720 174.900 0.035 0.000 1.285 38 G CA -2.459 42.631 45.100 -0.018 0.000 0.958 38 G HN -0.665 7.390 8.290 -0.101 0.175 0.479 39 P HA -0.128 4.326 4.420 0.056 0.000 0.271 39 P C -1.857 175.598 177.300 0.258 0.000 1.218 39 P CA 0.399 63.558 63.100 0.098 0.000 0.780 39 P CB 1.153 32.891 31.700 0.064 0.000 0.901 40 W N 1.709 123.010 121.300 0.001 0.000 5.371 40 W HA 0.143 4.811 4.660 0.014 0.000 0.169 40 W C -1.636 174.917 176.519 0.056 0.000 1.184 40 W CA 0.342 57.705 57.345 0.030 0.000 1.946 40 W CB 1.745 31.241 29.460 0.061 0.000 0.602 40 W HN -0.093 8.221 8.180 0.224 0.000 1.086 41 c N -3.898 114.777 118.600 0.125 0.000 3.340 41 c HA 0.530 5.169 4.570 -0.080 -0.117 0.333 41 c C -1.485 172.680 174.090 0.126 0.000 1.464 41 c CA -0.602 55.738 56.329 0.018 0.000 1.337 41 c CB 3.580 46.104 42.510 0.023 0.000 1.740 41 c HN 0.020 8.406 8.230 0.259 0.000 0.450 42 G N -1.545 107.335 108.800 0.134 0.000 2.735 42 G HA2 0.768 4.995 3.960 0.252 0.000 0.301 42 G HA3 0.768 4.874 3.960 0.243 0.000 0.301 42 G C -2.364 172.629 174.900 0.155 0.000 1.279 42 G CA -1.686 43.539 45.100 0.209 0.000 1.019 42 G HN 0.384 8.725 8.290 0.084 0.000 0.497 43 G N -3.784 105.125 108.800 0.183 0.000 2.550 43 G HA2 0.536 4.858 3.960 0.151 0.000 0.293 43 G HA3 0.536 4.583 3.960 0.144 0.000 0.293 43 G C -2.821 172.215 174.900 0.227 0.000 1.402 43 G CA 0.222 45.423 45.100 0.167 0.000 0.784 43 G HN -0.219 8.205 8.290 0.224 0.000 0.482 44 S N -0.391 115.454 115.700 0.242 0.000 2.561 44 S HA 0.556 5.461 4.470 0.499 -0.136 0.303 44 S C -1.399 173.365 174.600 0.273 0.000 1.110 44 S CA -0.669 57.750 58.200 0.364 0.000 1.034 44 S CB 2.919 66.320 63.200 0.334 0.000 1.010 44 S HN 0.314 8.740 8.310 0.193 0.000 0.482 45 L N 6.527 127.957 121.223 0.346 0.000 2.369 45 L HA 0.127 4.714 4.340 0.181 -0.138 0.279 45 L C -0.794 176.202 176.870 0.210 0.000 1.108 45 L CA -0.142 54.859 54.840 0.268 0.000 0.852 45 L CB 0.391 42.672 42.059 0.369 0.000 1.169 45 L HN 0.650 9.152 8.230 0.454 0.000 0.452 46 L N 7.842 129.087 121.223 0.037 0.000 2.354 46 L HA -0.080 4.253 4.340 -0.013 0.000 0.212 46 L C -0.094 176.600 176.870 -0.293 0.000 1.091 46 L CA 1.158 55.959 54.840 -0.063 0.000 0.828 46 L CB 0.246 42.260 42.059 -0.075 0.000 0.973 46 L HN 0.746 8.987 8.230 0.018 0.000 0.461 47 N N -4.450 113.917 118.700 -0.556 0.000 3.373 47 N HA -0.014 3.380 4.740 -2.243 0.000 0.275 47 N C -0.811 174.231 175.510 -0.781 0.000 1.489 47 N CA -0.178 52.201 53.050 -1.119 0.000 0.872 47 N CB 0.523 38.697 38.487 -0.522 0.000 1.555 47 N HN -0.738 7.430 8.380 -0.352 0.000 0.500 48 A N -3.311 119.187 122.820 -0.536 0.000 2.070 48 A HA -0.076 4.470 4.320 0.071 -0.183 0.220 48 A C 0.179 177.741 177.584 -0.038 0.000 1.159 48 A CA 2.394 54.383 52.037 -0.080 0.000 0.656 48 A CB 0.066 19.091 19.000 0.042 0.000 0.800 48 A HN 0.442 8.276 8.150 -0.528 0.000 0.453 49 N N -7.166 111.486 118.700 -0.080 0.000 2.299 49 N HA 0.193 4.930 4.740 -0.006 0.000 0.246 49 N C -1.856 173.632 175.510 -0.037 0.000 1.254 49 N CA -1.375 51.656 53.050 -0.032 0.000 0.879 49 N CB 1.406 39.879 38.487 -0.024 0.000 1.214 49 N HN -0.334 8.197 8.380 -0.131 -0.229 0.510 50 T N 2.205 116.726 114.554 -0.056 0.000 2.971 50 T HA 0.613 5.164 4.350 -0.029 -0.219 0.304 50 T C -2.130 172.562 174.700 -0.013 0.000 1.038 50 T CA -0.072 62.002 62.100 -0.044 0.000 1.007 50 T CB 3.277 72.099 68.868 -0.077 0.000 1.055 50 T HN -0.627 7.566 8.240 -0.079 0.000 0.451 51 V N 5.485 125.406 119.914 0.013 0.000 2.604 51 V HA 0.666 5.006 4.120 0.069 -0.179 0.305 51 V C -2.387 173.734 176.094 0.045 0.000 1.043 51 V CA -1.919 60.411 62.300 0.049 0.000 0.888 51 V CB 3.556 35.415 31.823 0.061 0.000 0.995 51 V HN 0.665 8.858 8.190 0.005 0.000 0.429 52 L N 8.054 129.322 121.223 0.074 0.000 2.282 52 L HA 0.751 5.298 4.340 0.084 -0.156 0.288 52 L C -1.824 175.109 176.870 0.105 0.000 1.033 52 L CA -1.321 53.573 54.840 0.090 0.000 0.807 52 L CB 2.228 44.344 42.059 0.095 0.000 1.209 52 L HN 0.581 8.865 8.230 0.091 0.000 0.423 53 T N 5.679 120.290 114.554 0.095 0.000 2.669 53 T HA 0.529 5.112 4.350 0.095 -0.176 0.283 53 T C -1.986 172.756 174.700 0.070 0.000 1.019 53 T CA -3.195 58.952 62.100 0.079 0.000 1.039 53 T CB 2.192 71.087 68.868 0.045 0.000 1.374 53 T HN 0.314 8.612 8.240 0.098 0.000 0.523 54 A N -0.372 122.471 122.820 0.039 0.000 2.354 54 A HA 0.377 4.909 4.320 0.022 -0.199 0.269 54 A C 0.836 178.380 177.584 -0.067 0.000 1.109 54 A CA -0.923 51.118 52.037 0.007 0.000 0.800 54 A CB 0.922 19.929 19.000 0.012 0.000 1.045 54 A HN 0.404 8.576 8.150 0.037 0.000 0.489 55 A N 5.110 127.801 122.820 -0.215 0.000 1.940 55 A HA -0.299 3.835 4.320 -0.309 0.000 0.219 55 A C 1.566 178.854 177.584 -0.493 0.000 1.176 55 A CA 3.243 54.982 52.037 -0.496 0.000 0.631 55 A CB -0.793 17.590 19.000 -1.028 0.000 0.814 55 A HN 0.565 8.594 8.150 -0.190 0.007 0.446 56 H N -1.814 116.967 119.070 -0.481 0.000 2.489 56 H HA -0.134 4.367 4.556 -0.092 0.000 0.293 56 H C 1.281 176.680 175.328 0.120 0.000 1.066 56 H CA 1.938 57.926 56.048 -0.101 0.000 1.305 56 H CB -0.796 28.998 29.762 0.054 0.000 1.386 56 H HN -0.122 8.310 8.280 -0.243 -0.297 0.551 57 c N -4.182 114.556 118.600 0.230 0.000 2.432 57 c HA -0.164 4.649 4.570 0.405 0.000 0.280 57 c C 1.270 175.726 174.090 0.610 0.000 1.353 57 c CA 2.515 59.064 56.329 0.366 0.000 1.766 57 c CB -1.087 41.510 42.510 0.145 0.000 1.924 57 c HN -0.399 7.755 8.230 0.105 0.139 0.509 58 V N -7.754 112.324 119.914 0.273 0.000 3.497 58 V HA 0.204 4.557 4.120 0.388 0.000 0.272 58 V C -0.423 175.742 176.094 0.118 0.000 1.474 58 V CA -0.229 62.176 62.300 0.175 0.000 1.025 58 V CB 0.381 32.081 31.823 -0.205 0.000 0.820 58 V HN -0.426 7.805 8.190 0.137 0.041 0.437 59 S N 2.920 118.590 115.700 -0.049 0.000 2.546 59 S HA -0.252 4.183 4.470 -0.059 0.000 0.290 59 S C 1.294 175.743 174.600 -0.251 0.000 1.262 59 S CA 2.600 60.733 58.200 -0.111 0.000 1.083 59 S CB -0.199 62.972 63.200 -0.049 0.000 0.859 59 S HN -0.066 8.218 8.310 -0.044 0.000 0.495 60 G N 6.825 115.561 108.800 -0.107 0.000 2.267 60 G HA2 -0.269 3.665 3.960 -0.043 0.000 0.257 60 G HA3 -0.269 3.585 3.960 -0.176 0.000 0.257 60 G C -0.671 174.204 174.900 -0.042 0.000 0.998 60 G CA 0.405 45.437 45.100 -0.113 0.000 0.620 60 G HN 0.499 8.765 8.290 -0.039 0.000 0.529 61 Y N 0.769 121.164 120.300 0.158 0.000 2.300 61 Y HA -0.094 4.507 4.550 0.085 0.000 0.328 61 Y C -0.283 175.696 175.900 0.131 0.000 1.270 61 Y CA -1.309 56.880 58.100 0.149 0.000 1.352 61 Y CB 0.493 39.106 38.460 0.254 0.000 1.286 61 Y HN -0.711 7.484 8.280 -0.005 0.082 0.536 62 A N 1.422 124.368 122.820 0.210 0.000 2.522 62 A HA 0.028 4.415 4.320 0.111 0.000 0.256 62 A C 1.118 178.790 177.584 0.146 0.000 1.086 62 A CA 0.376 52.476 52.037 0.104 0.000 0.763 62 A CB 0.085 19.078 19.000 -0.011 0.000 1.024 62 A HN 0.041 8.293 8.150 0.170 0.000 0.502 63 Q N 5.436 125.360 119.800 0.207 0.000 2.224 63 Q HA -0.369 4.326 4.340 0.591 0.000 0.203 63 Q C 1.329 177.460 176.000 0.219 0.000 0.970 63 Q CA 2.442 58.436 55.803 0.318 0.000 0.865 63 Q CB -0.395 28.461 28.738 0.196 0.000 0.922 63 Q HN 0.748 9.112 8.270 0.157 0.000 0.445 64 S N -1.682 114.057 115.700 0.066 0.000 2.500 64 S HA -0.195 4.293 4.470 0.029 0.000 0.239 64 S C 1.132 175.673 174.600 -0.099 0.000 0.989 64 S CA 1.646 59.846 58.200 -0.000 0.000 0.951 64 S CB -0.662 62.523 63.200 -0.026 0.000 0.759 64 S HN -0.080 8.243 8.310 0.053 0.019 0.523 65 G N -1.087 107.554 108.800 -0.266 0.000 2.650 65 G HA2 0.040 3.796 3.960 -0.340 0.000 0.214 65 G HA3 0.040 3.597 3.960 -0.672 0.000 0.214 65 G C -0.980 173.588 174.900 -0.553 0.000 1.136 65 G CA 0.126 44.933 45.100 -0.488 0.000 0.789 65 G HN -0.546 7.536 8.290 -0.257 0.054 0.536 66 F N -0.281 119.617 119.950 -0.087 0.000 2.397 66 F HA 0.772 5.487 4.527 -0.090 -0.242 0.331 66 F C -1.296 174.482 175.800 -0.037 0.000 1.090 66 F CA -1.273 56.689 58.000 -0.063 0.000 1.065 66 F CB 2.450 41.441 39.000 -0.016 0.000 1.184 66 F HN -0.779 7.424 8.300 -0.058 0.062 0.499 67 Q N 0.657 120.548 119.800 0.151 0.000 2.359 67 Q HA 0.548 5.064 4.340 0.088 -0.123 0.274 67 Q C -1.911 174.138 176.000 0.081 0.000 1.074 67 Q CA -1.360 54.494 55.803 0.084 0.000 0.810 67 Q CB 4.937 33.687 28.738 0.019 0.000 1.342 67 Q HN 0.035 8.406 8.270 0.168 0.000 0.427 68 I N 3.563 124.168 120.570 0.058 0.000 2.525 68 I HA 0.722 5.102 4.170 0.039 -0.186 0.301 68 I C -1.414 174.711 176.117 0.012 0.000 0.992 68 I CA -2.077 59.248 61.300 0.041 0.000 1.162 68 I CB 2.470 40.504 38.000 0.057 0.000 1.332 68 I HN 0.634 8.878 8.210 0.057 0.000 0.458 69 R N 5.111 125.601 120.500 -0.017 0.000 2.561 69 R HA 0.754 5.281 4.340 0.000 -0.187 0.297 69 R C -2.297 174.013 176.300 0.016 0.000 0.969 69 R CA -1.891 54.196 56.100 -0.022 0.000 0.879 69 R CB 3.942 34.191 30.300 -0.085 0.000 1.178 69 R HN 0.344 8.595 8.270 -0.032 0.000 0.445 70 A N 3.773 126.624 122.820 0.051 0.000 2.423 70 A HA 0.699 5.086 4.320 0.113 0.000 0.304 70 A C -1.236 176.398 177.584 0.083 0.000 1.104 70 A CA -2.082 50.010 52.037 0.091 0.000 0.757 70 A CB 3.485 22.551 19.000 0.111 0.000 1.313 70 A HN 0.570 8.746 8.150 0.043 0.000 0.423 71 G N -0.414 108.443 108.800 0.095 0.000 2.137 71 G HA2 -0.437 3.563 3.960 0.067 0.000 0.237 71 G HA3 -0.437 3.559 3.960 0.061 0.000 0.237 71 G C -1.491 173.456 174.900 0.078 0.000 1.002 71 G CA 0.351 45.495 45.100 0.074 0.000 0.702 71 G HN 0.680 9.036 8.290 0.110 0.000 0.515 72 S N -1.986 113.784 115.700 0.116 0.000 2.541 72 S HA 0.195 4.727 4.470 0.103 0.000 0.271 72 S C -0.267 174.466 174.600 0.221 0.000 1.133 72 S CA -1.907 56.370 58.200 0.130 0.000 0.876 72 S CB 1.325 64.579 63.200 0.091 0.000 1.105 72 S HN -0.564 7.830 8.310 0.141 0.000 0.470 73 L N 3.080 124.418 121.223 0.191 0.000 2.313 73 L HA 0.032 4.527 4.340 0.258 0.000 0.214 73 L C -0.023 177.092 176.870 0.408 0.000 1.119 73 L CA 0.689 55.675 54.840 0.244 0.000 0.809 73 L CB 0.288 42.427 42.059 0.134 0.000 0.933 73 L HN 0.440 8.753 8.230 0.139 0.000 0.449 74 S N -2.862 113.003 115.700 0.276 0.000 2.554 74 S HA 0.216 5.157 4.470 0.325 -0.276 0.278 74 S C 0.521 175.146 174.600 0.042 0.000 1.242 74 S CA -1.029 57.305 58.200 0.223 0.000 1.051 74 S CB 1.418 64.681 63.200 0.105 0.000 0.986 74 S HN -0.614 7.780 8.310 0.196 0.034 0.502 75 R N 3.339 123.700 120.500 -0.231 0.000 2.297 75 R HA 0.157 4.068 4.340 -0.715 0.000 0.197 75 R C 1.520 177.654 176.300 -0.276 0.000 0.943 75 R CA 1.253 56.990 56.100 -0.605 0.000 1.038 75 R CB 0.529 30.198 30.300 -1.052 0.000 0.957 75 R HN 0.146 8.359 8.270 -0.096 0.000 0.484 76 T N -5.847 108.630 114.554 -0.129 0.000 2.990 76 T HA 0.150 4.446 4.350 -0.090 0.000 0.250 76 T C -0.736 173.939 174.700 -0.042 0.000 1.041 76 T CA 0.089 62.144 62.100 -0.074 0.000 1.010 76 T CB 1.225 70.068 68.868 -0.041 0.000 1.003 76 T HN -0.115 8.018 8.240 -0.089 0.054 0.499 77 S N 0.226 115.912 115.700 -0.024 0.000 2.570 77 S HA 0.057 4.521 4.470 -0.010 0.000 0.270 77 S C -1.421 173.184 174.600 0.008 0.000 1.149 77 S CA 0.180 58.377 58.200 -0.005 0.000 0.837 77 S CB 2.043 65.245 63.200 0.004 0.000 1.124 77 S HN -0.656 7.639 8.310 -0.024 0.000 0.465 78 G N 1.068 109.874 108.800 0.011 0.000 2.712 78 G HA2 -0.300 3.672 3.960 0.020 0.000 0.686 78 G HA3 -0.300 3.677 3.960 0.030 0.000 0.686 78 G C -1.095 173.818 174.900 0.022 0.000 1.321 78 G CA -0.200 44.913 45.100 0.021 0.000 0.813 78 G HN 0.386 8.681 8.290 0.007 0.000 0.599 79 G N 0.657 109.474 108.800 0.027 0.000 2.598 79 G HA2 -0.370 3.611 3.960 0.034 0.000 0.244 79 G HA3 -0.370 3.824 3.960 0.038 -0.211 0.244 79 G C -0.895 174.021 174.900 0.027 0.000 1.302 79 G CA -0.095 45.024 45.100 0.032 0.000 0.903 79 G HN -0.007 8.299 8.290 0.027 0.000 0.575 80 I N 3.243 123.833 120.570 0.033 0.000 2.474 80 I HA 0.302 4.489 4.170 0.027 0.000 0.294 80 I C -0.834 175.302 176.117 0.030 0.000 1.005 80 I CA -0.979 60.341 61.300 0.033 0.000 1.113 80 I CB 2.483 40.510 38.000 0.045 0.000 1.289 80 I HN 0.068 8.302 8.210 0.040 0.000 0.436 81 T N 3.207 117.775 114.554 0.024 0.000 2.912 81 T HA 0.949 5.517 4.350 0.019 -0.206 0.288 81 T C -0.847 173.869 174.700 0.027 0.000 1.030 81 T CA -2.091 60.021 62.100 0.019 0.000 1.020 81 T CB 2.061 70.932 68.868 0.006 0.000 1.056 81 T HN 0.167 8.420 8.240 0.022 0.000 0.480 82 S N 1.818 117.536 115.700 0.030 0.000 2.537 82 S HA 0.242 4.729 4.470 0.029 0.000 0.270 82 S C -1.688 172.935 174.600 0.039 0.000 1.142 82 S CA -0.987 57.233 58.200 0.034 0.000 0.870 82 S CB 2.190 65.414 63.200 0.040 0.000 1.112 82 S HN 0.218 8.547 8.310 0.030 0.000 0.466 83 S N 4.399 120.121 115.700 0.037 0.000 2.681 83 S HA 0.246 4.751 4.470 0.059 0.000 0.270 83 S C -0.587 174.044 174.600 0.052 0.000 1.209 83 S CA 0.029 58.257 58.200 0.047 0.000 0.988 83 S CB 1.535 64.755 63.200 0.034 0.000 1.006 83 S HN 0.432 8.760 8.310 0.030 0.000 0.558 84 L N 0.041 121.304 121.223 0.068 0.000 2.309 84 L HA 0.297 4.788 4.340 0.044 -0.125 0.282 84 L C 0.554 177.450 176.870 0.043 0.000 1.036 84 L CA -0.713 54.161 54.840 0.057 0.000 0.806 84 L CB 1.232 43.337 42.059 0.075 0.000 1.220 84 L HN 0.539 8.817 8.230 0.081 0.000 0.429 85 S N 2.772 118.488 115.700 0.026 0.000 2.421 85 S HA 0.049 4.531 4.470 0.020 0.000 0.224 85 S C -0.147 174.461 174.600 0.014 0.000 1.035 85 S CA 1.312 59.523 58.200 0.018 0.000 0.953 85 S CB 1.236 64.442 63.200 0.010 0.000 0.810 85 S HN 0.533 8.754 8.310 0.022 0.103 0.497 86 S N -0.987 114.718 115.700 0.008 0.000 2.567 86 S HA 0.231 4.988 4.470 0.008 -0.282 0.270 86 S C -2.186 172.409 174.600 -0.008 0.000 1.152 86 S CA -0.141 58.058 58.200 -0.000 0.000 0.835 86 S CB 2.905 66.096 63.200 -0.016 0.000 1.115 86 S HN -0.759 7.556 8.310 0.008 0.000 0.459 87 V N 1.062 120.971 119.914 -0.009 0.000 2.540 87 V HA 0.436 4.678 4.120 -0.021 -0.134 0.302 87 V C -0.463 175.619 176.094 -0.021 0.000 1.035 87 V CA -1.132 61.159 62.300 -0.015 0.000 0.873 87 V CB 2.200 34.019 31.823 -0.006 0.000 0.992 87 V HN 0.560 8.748 8.190 -0.004 0.000 0.428 88 R N 8.704 129.199 120.500 -0.009 0.000 2.468 88 R HA 0.366 4.693 4.340 -0.021 0.000 0.302 88 R C -1.644 174.750 176.300 0.157 0.000 1.041 88 R CA -1.326 54.776 56.100 0.004 0.000 0.899 88 R CB 2.253 32.486 30.300 -0.111 0.000 1.167 88 R HN 0.553 8.825 8.270 0.003 0.000 0.483 89 V N 2.997 122.963 119.914 0.086 0.000 2.953 89 V HA 0.007 4.176 4.120 0.081 0.000 0.304 89 V C -0.627 175.446 176.094 -0.036 0.000 1.073 89 V CA -1.380 60.955 62.300 0.058 0.000 1.064 89 V CB 1.020 32.839 31.823 -0.007 0.000 1.047 89 V HN 0.208 8.421 8.190 0.038 0.000 0.478 90 H N 5.585 124.434 119.070 -0.369 0.000 3.157 90 H HA 0.002 3.915 4.556 -1.071 0.000 0.299 90 H C -0.373 174.836 175.328 -0.199 0.000 0.961 90 H CA 0.796 56.468 56.048 -0.625 0.000 1.428 90 H CB 0.532 29.947 29.762 -0.579 0.000 1.459 90 H HN -0.064 8.124 8.280 -0.152 0.000 0.566 91 P HA -0.137 4.312 4.420 0.049 0.000 0.218 91 P C -0.783 176.584 177.300 0.112 0.000 1.146 91 P CA 1.990 65.136 63.100 0.077 0.000 0.813 91 P CB 0.276 32.011 31.700 0.059 0.000 0.778 92 S N -4.153 111.642 115.700 0.158 0.000 2.602 92 S HA 0.126 4.595 4.470 -0.003 0.000 0.240 92 S C -1.172 173.393 174.600 -0.057 0.000 0.992 92 S CA -0.618 57.597 58.200 0.024 0.000 0.971 92 S CB 0.864 64.060 63.200 -0.007 0.000 0.855 92 S HN -0.254 8.104 8.310 0.326 0.148 0.481 93 Y N 5.359 125.590 120.300 -0.114 0.000 2.632 93 Y HA -0.040 4.591 4.550 -0.209 -0.206 0.329 93 Y C -0.626 175.183 175.900 -0.150 0.000 1.174 93 Y CA 1.013 59.021 58.100 -0.153 0.000 1.469 93 Y CB -0.200 38.197 38.460 -0.104 0.000 1.242 93 Y HN -0.722 7.492 8.280 0.173 0.171 0.540 94 S N 7.344 122.689 115.700 -0.592 0.000 2.563 94 S HA 0.137 4.145 4.470 -0.770 0.000 0.279 94 S C -0.437 173.835 174.600 -0.546 0.000 1.155 94 S CA -0.548 57.288 58.200 -0.608 0.000 0.928 94 S CB 1.930 64.934 63.200 -0.325 0.000 1.107 94 S HN 0.143 8.197 8.310 -0.427 0.000 0.462 95 G N 7.180 115.650 108.800 -0.551 0.000 2.815 95 G HA2 -0.478 3.231 3.960 -0.419 0.000 0.326 95 G HA3 -0.478 3.243 3.960 -0.399 0.000 0.326 95 G C -1.231 173.373 174.900 -0.493 0.000 1.191 95 G CA 1.705 46.531 45.100 -0.456 0.000 0.965 95 G HN 0.468 8.419 8.290 -0.566 0.000 0.564 96 N N 3.165 121.593 118.700 -0.453 0.000 2.082 96 N HA -0.008 4.562 4.740 -0.284 0.000 0.228 96 N C -2.022 173.386 175.510 -0.170 0.000 1.341 96 N CA -0.635 52.151 53.050 -0.440 0.000 0.873 96 N CB 1.939 39.721 38.487 -1.175 0.000 1.137 96 N HN -0.058 8.036 8.380 -0.478 0.000 0.505 97 N N -0.484 118.113 118.700 -0.172 0.000 2.524 97 N HA 0.029 4.744 4.740 -0.042 0.000 0.283 97 N C -1.110 174.347 175.510 -0.088 0.000 1.142 97 N CA 0.227 53.219 53.050 -0.096 0.000 0.984 97 N CB 1.456 39.868 38.487 -0.126 0.000 1.155 97 N HN -0.532 7.513 8.380 -0.247 0.187 0.467 98 N N -2.149 116.475 118.700 -0.126 0.000 2.727 98 N HA -0.360 4.217 4.740 -0.273 0.000 0.251 98 N C -1.562 173.875 175.510 -0.122 0.000 1.040 98 N CA 1.422 54.278 53.050 -0.323 0.000 0.712 98 N CB -1.074 36.906 38.487 -0.844 0.000 0.912 98 N HN 0.742 9.073 8.380 -0.082 0.000 0.545 99 D N -0.637 119.775 120.400 0.020 0.000 2.896 99 D HA 0.081 4.712 4.640 -0.016 0.000 0.240 99 D C -1.779 174.522 176.300 0.002 0.000 1.193 99 D CA -0.844 53.175 54.000 0.031 0.000 0.983 99 D CB -0.816 40.057 40.800 0.122 0.000 1.074 99 D HN 0.137 8.525 8.370 0.031 0.000 0.496 100 L N -0.155 121.069 121.223 0.002 0.000 2.371 100 L HA 0.806 5.378 4.340 0.095 -0.175 0.262 100 L C -2.333 174.602 176.870 0.109 0.000 1.006 100 L CA -1.469 53.434 54.840 0.104 0.000 0.818 100 L CB 4.965 47.189 42.059 0.274 0.000 1.354 100 L HN -0.477 7.657 8.230 -0.025 0.082 0.415 101 A N -0.833 122.110 122.820 0.204 0.000 2.549 101 A HA 0.890 5.599 4.320 0.379 -0.161 0.297 101 A C -2.266 175.450 177.584 0.220 0.000 1.061 101 A CA -1.468 50.710 52.037 0.235 0.000 0.690 101 A CB 4.245 23.275 19.000 0.050 0.000 1.287 101 A HN 0.684 8.943 8.150 0.182 0.000 0.402 102 I N 1.087 121.765 120.570 0.179 0.000 2.339 102 I HA 0.605 4.944 4.170 0.027 -0.152 0.290 102 I C -1.319 174.799 176.117 0.001 0.000 0.994 102 I CA -2.214 59.100 61.300 0.023 0.000 1.191 102 I CB 1.168 39.094 38.000 -0.122 0.000 1.343 102 I HN 0.312 8.567 8.210 0.250 0.105 0.458 103 L N 7.157 128.376 121.223 -0.007 0.000 2.317 103 L HA 0.545 5.017 4.340 -0.022 -0.145 0.281 103 L C -0.572 176.289 176.870 -0.014 0.000 1.024 103 L CA -1.491 53.340 54.840 -0.016 0.000 0.810 103 L CB 1.767 43.813 42.059 -0.021 0.000 1.240 103 L HN 0.935 9.166 8.230 0.002 0.000 0.427 104 K N 2.161 122.553 120.400 -0.013 0.000 2.159 104 K HA 0.681 5.193 4.320 -0.013 -0.201 0.266 104 K C -0.746 175.856 176.600 0.004 0.000 0.975 104 K CA -2.677 53.604 56.287 -0.010 0.000 0.865 104 K CB 2.010 34.501 32.500 -0.015 0.000 1.087 104 K HN 0.265 8.506 8.250 -0.014 0.000 0.446 105 L N 3.848 125.075 121.223 0.007 0.000 2.295 105 L HA 0.375 4.876 4.340 0.025 -0.147 0.285 105 L C 0.059 176.939 176.870 0.018 0.000 1.035 105 L CA -0.897 53.955 54.840 0.019 0.000 0.806 105 L CB 0.514 42.589 42.059 0.026 0.000 1.214 105 L HN -0.107 8.124 8.230 0.001 0.000 0.426 106 S N 2.565 118.278 115.700 0.022 0.000 2.453 106 S HA -0.101 4.378 4.470 0.015 0.000 0.231 106 S C 0.756 175.368 174.600 0.020 0.000 1.005 106 S CA 1.828 60.039 58.200 0.019 0.000 0.949 106 S CB 0.493 63.705 63.200 0.020 0.000 0.774 106 S HN 0.285 8.610 8.310 0.026 0.000 0.510 107 T N 5.427 119.996 114.554 0.025 0.000 2.770 107 T HA 0.133 4.498 4.350 0.025 0.000 0.283 107 T C -1.284 173.437 174.700 0.035 0.000 0.988 107 T CA -0.290 61.826 62.100 0.028 0.000 0.957 107 T CB 1.237 70.123 68.868 0.029 0.000 0.930 107 T HN -0.526 7.690 8.240 0.027 0.040 0.443 108 S N 5.735 121.456 115.700 0.035 0.000 2.579 108 S HA 0.004 4.652 4.470 0.043 -0.153 0.275 108 S C -0.253 174.388 174.600 0.068 0.000 1.345 108 S CA 1.001 59.229 58.200 0.047 0.000 1.031 108 S CB 0.850 64.075 63.200 0.043 0.000 0.892 108 S HN 0.292 8.620 8.310 0.031 0.000 0.529 109 I N 4.262 124.892 120.570 0.100 0.000 2.502 109 I HA 0.331 4.563 4.170 0.104 0.000 0.276 109 I C -2.183 174.055 176.117 0.202 0.000 1.057 109 I CA -3.037 58.344 61.300 0.134 0.000 1.163 109 I CB 0.822 38.911 38.000 0.148 0.000 1.288 109 I HN 0.351 8.512 8.210 0.099 0.109 0.479 110 P HA 0.257 4.803 4.420 0.211 0.000 0.275 110 P C -0.723 176.620 177.300 0.072 0.000 1.227 110 P CA -0.803 62.383 63.100 0.144 0.000 0.781 110 P CB 0.330 32.079 31.700 0.082 0.000 0.906 111 S N 2.020 117.719 115.700 -0.001 0.000 2.592 111 S HA -0.233 4.171 4.470 -0.234 -0.074 0.271 111 S C 0.046 174.589 174.600 -0.096 0.000 1.326 111 S CA 0.268 58.337 58.200 -0.217 0.000 1.024 111 S CB 0.575 63.444 63.200 -0.551 0.000 0.921 111 S HN -0.145 8.222 8.310 0.096 0.000 0.527 112 G N 1.311 110.055 108.800 -0.093 0.000 2.352 112 G HA2 -0.155 3.776 3.960 -0.047 0.000 0.303 112 G HA3 -0.155 3.788 3.960 -0.029 0.000 0.303 112 G C -1.146 173.734 174.900 -0.033 0.000 1.593 112 G CA -0.497 44.576 45.100 -0.046 0.000 0.963 112 G HN 0.392 8.499 8.290 -0.120 0.110 0.685 113 G N 1.708 110.494 108.800 -0.023 0.000 2.596 113 G HA2 -0.350 3.603 3.960 -0.013 0.000 0.295 113 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.295 113 G C -0.540 174.350 174.900 -0.018 0.000 1.240 113 G CA 0.126 45.217 45.100 -0.015 0.000 0.985 113 G HN 0.201 8.478 8.290 -0.022 0.000 0.555 114 N N 2.433 121.130 118.700 -0.006 0.000 2.434 114 N HA 0.054 4.786 4.740 -0.013 0.000 0.196 114 N C -1.052 174.458 175.510 0.000 0.000 1.183 114 N CA 0.258 53.305 53.050 -0.004 0.000 0.849 114 N CB 0.023 38.515 38.487 0.008 0.000 0.992 114 N HN 0.172 8.552 8.380 0.000 0.000 0.460 115 I N -0.683 119.877 120.570 -0.016 0.000 2.336 115 I HA 0.290 4.657 4.170 0.010 -0.192 0.292 115 I C -0.924 175.121 176.117 -0.120 0.000 0.991 115 I CA -0.755 60.529 61.300 -0.027 0.000 1.227 115 I CB 1.638 39.635 38.000 -0.005 0.000 1.366 115 I HN -0.313 7.698 8.210 -0.021 0.186 0.466 116 G N 5.112 113.845 108.800 -0.112 0.000 2.727 116 G HA2 0.355 3.999 3.960 -0.527 0.000 0.289 116 G HA3 0.355 4.250 3.960 -0.109 0.000 0.289 116 G C -2.970 171.888 174.900 -0.071 0.000 1.418 116 G CA -0.779 44.173 45.100 -0.247 0.000 0.818 116 G HN -0.438 7.743 8.290 -0.006 0.106 0.486 117 Y N -2.387 118.007 120.300 0.158 0.000 2.446 117 Y HA 0.493 5.299 4.550 0.175 -0.150 0.338 117 Y C 0.241 176.162 175.900 0.034 0.000 1.055 117 Y CA -2.934 55.240 58.100 0.123 0.000 1.101 117 Y CB 2.175 40.669 38.460 0.056 0.000 1.221 117 Y HN -0.006 8.215 8.280 -0.098 0.000 0.460 118 A N 2.582 125.406 122.820 0.007 0.000 2.462 118 A HA 0.016 3.857 4.320 -0.797 0.000 0.243 118 A C -0.952 176.511 177.584 -0.202 0.000 1.076 118 A CA -0.033 51.718 52.037 -0.477 0.000 0.773 118 A CB 0.897 19.480 19.000 -0.695 0.000 1.010 118 A HN 0.201 8.414 8.150 0.105 0.000 0.493 119 R N 3.175 123.551 120.500 -0.208 0.000 2.207 119 R HA 0.170 4.472 4.340 -0.064 0.000 0.334 119 R C -1.116 175.116 176.300 -0.112 0.000 1.013 119 R CA -1.151 54.890 56.100 -0.098 0.000 0.858 119 R CB 0.876 31.146 30.300 -0.051 0.000 1.094 119 R HN 0.402 8.502 8.270 -0.283 0.000 0.457 120 L N 5.579 126.758 121.223 -0.074 0.000 2.371 120 L HA 0.238 4.542 4.340 -0.060 0.000 0.272 120 L C 0.355 177.204 176.870 -0.034 0.000 1.124 120 L CA -0.705 54.104 54.840 -0.051 0.000 0.816 120 L CB 0.928 42.968 42.059 -0.033 0.000 1.129 120 L HN 0.442 8.636 8.230 -0.060 0.000 0.448 121 A N 1.179 123.983 122.820 -0.025 0.000 2.483 121 A HA -0.049 4.251 4.320 -0.033 0.000 0.238 121 A C -0.773 176.800 177.584 -0.018 0.000 1.070 121 A CA 0.008 52.029 52.037 -0.027 0.000 0.770 121 A CB 0.987 19.966 19.000 -0.034 0.000 1.008 121 A HN -0.071 8.066 8.150 -0.021 0.000 0.497 122 A N 2.080 124.886 122.820 -0.022 0.000 2.498 122 A HA -0.093 4.219 4.320 -0.014 0.000 0.239 122 A C 0.049 177.629 177.584 -0.007 0.000 1.068 122 A CA -0.044 51.984 52.037 -0.015 0.000 0.766 122 A CB 0.363 19.352 19.000 -0.018 0.000 1.003 122 A HN 0.306 8.439 8.150 -0.029 0.000 0.497 123 S N 2.306 118.005 115.700 -0.001 0.000 2.537 123 S HA -0.457 4.024 4.470 0.017 0.000 0.286 123 S C 1.852 176.456 174.600 0.008 0.000 1.299 123 S CA 1.163 59.368 58.200 0.009 0.000 1.067 123 S CB -0.081 63.124 63.200 0.008 0.000 0.864 123 S HN 0.034 8.342 8.310 -0.004 0.000 0.494 124 G N 7.151 115.961 108.800 0.016 0.000 2.176 124 G HA2 -0.390 3.583 3.960 0.022 0.000 0.253 124 G HA3 -0.390 3.576 3.960 0.011 0.000 0.253 124 G C -0.676 174.226 174.900 0.004 0.000 0.979 124 G CA -0.065 45.044 45.100 0.014 0.000 0.641 124 G HN 0.101 8.406 8.290 0.025 0.000 0.530 125 S N 1.353 117.049 115.700 -0.006 0.000 2.580 125 S HA -0.030 4.424 4.470 -0.027 0.000 0.274 125 S C -1.076 173.498 174.600 -0.043 0.000 1.329 125 S CA 0.446 58.629 58.200 -0.030 0.000 1.036 125 S CB 1.463 64.637 63.200 -0.044 0.000 0.919 125 S HN -0.445 7.777 8.310 -0.003 0.086 0.515 126 D N 2.528 122.889 120.400 -0.065 0.000 2.787 126 D HA 0.361 4.935 4.640 -0.110 0.000 0.246 126 D C -1.739 174.458 176.300 -0.172 0.000 1.150 126 D CA -3.216 50.726 54.000 -0.097 0.000 0.864 126 D CB 2.691 43.472 40.800 -0.031 0.000 1.481 126 D HN 0.059 8.393 8.370 -0.059 0.000 0.509 127 P HA -0.005 4.240 4.420 -0.291 0.000 0.265 127 P C -0.983 176.212 177.300 -0.175 0.000 1.193 127 P CA -0.257 62.632 63.100 -0.352 0.000 0.765 127 P CB 0.589 31.848 31.700 -0.735 0.000 0.823 128 V N 3.421 123.262 119.914 -0.121 0.000 2.461 128 V HA 0.017 4.106 4.120 -0.052 0.000 0.275 128 V C 0.012 176.082 176.094 -0.040 0.000 1.047 128 V CA -1.095 61.167 62.300 -0.064 0.000 0.955 128 V CB 0.621 32.414 31.823 -0.050 0.000 0.988 128 V HN 0.313 8.423 8.190 -0.133 0.000 0.471 129 A N 7.071 129.882 122.820 -0.015 0.000 2.567 129 A HA -0.329 4.000 4.320 0.015 0.000 0.240 129 A C 0.820 178.404 177.584 -0.001 0.000 1.053 129 A CA 1.388 53.428 52.037 0.005 0.000 0.755 129 A CB -0.299 18.710 19.000 0.014 0.000 0.978 129 A HN 0.341 8.483 8.150 -0.013 0.000 0.507 130 G N 3.901 112.704 108.800 0.005 0.000 2.253 130 G HA2 -0.388 3.575 3.960 0.005 0.000 0.251 130 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.251 130 G C 0.139 175.036 174.900 -0.005 0.000 0.998 130 G CA -0.239 44.862 45.100 0.001 0.000 0.621 130 G HN 0.507 8.805 8.290 0.014 0.000 0.524 131 S N 1.361 117.052 115.700 -0.015 0.000 2.585 131 S HA 0.020 4.480 4.470 -0.018 0.000 0.273 131 S C -0.417 174.173 174.600 -0.017 0.000 1.339 131 S CA 0.416 58.602 58.200 -0.022 0.000 1.028 131 S CB 1.813 64.990 63.200 -0.038 0.000 0.906 131 S HN -0.413 7.801 8.310 -0.018 0.086 0.528 132 S N 2.343 118.035 115.700 -0.014 0.000 2.489 132 S HA 0.084 4.552 4.470 -0.003 0.000 0.277 132 S C -1.214 173.380 174.600 -0.009 0.000 1.230 132 S CA 0.578 58.774 58.200 -0.007 0.000 1.053 132 S CB 0.441 63.640 63.200 -0.002 0.000 0.955 132 S HN 0.127 8.428 8.310 -0.015 0.000 0.488 133 A N 5.038 127.853 122.820 -0.007 0.000 2.356 133 A HA 0.712 5.155 4.320 -0.001 -0.124 0.323 133 A C -1.874 175.715 177.584 0.008 0.000 1.119 133 A CA -1.768 50.264 52.037 -0.008 0.000 0.790 133 A CB 3.580 22.560 19.000 -0.034 0.000 1.273 133 A HN 0.633 8.780 8.150 -0.005 0.000 0.452 134 T N 3.428 118.007 114.554 0.042 0.000 2.812 134 T HA 0.759 5.332 4.350 0.050 -0.193 0.282 134 T C -1.414 173.311 174.700 0.042 0.000 0.990 134 T CA -0.422 61.725 62.100 0.078 0.000 0.960 134 T CB 2.134 71.107 68.868 0.175 0.000 0.948 134 T HN 0.288 8.561 8.240 0.054 0.000 0.438 135 V N 6.641 126.541 119.914 -0.023 0.000 2.769 135 V HA 0.915 5.160 4.120 -0.104 -0.187 0.312 135 V C -3.200 172.774 176.094 -0.199 0.000 1.061 135 V CA -3.502 58.745 62.300 -0.088 0.000 0.931 135 V CB 3.373 35.188 31.823 -0.014 0.000 1.010 135 V HN 0.471 8.656 8.190 -0.009 0.000 0.433 136 A N 4.846 127.450 122.820 -0.359 0.000 2.498 136 A HA 1.034 5.267 4.320 -0.391 -0.147 0.298 136 A C -2.177 175.160 177.584 -0.411 0.000 1.075 136 A CA -1.859 49.867 52.037 -0.518 0.000 0.714 136 A CB 3.816 22.142 19.000 -1.123 0.000 1.299 136 A HN -0.192 7.766 8.150 -0.320 0.000 0.407 137 G N -1.074 107.456 108.800 -0.449 0.000 2.320 137 G HA2 0.241 3.947 3.960 -0.423 0.000 0.296 137 G HA3 0.241 4.287 3.960 -0.132 -0.165 0.296 137 G C -1.947 172.727 174.900 -0.377 0.000 1.306 137 G CA 0.523 45.414 45.100 -0.347 0.000 0.836 137 G HN 0.025 8.031 8.290 -0.473 0.000 0.517 138 W N -0.044 121.235 121.300 -0.036 0.000 2.966 138 W HA 0.317 4.969 4.660 -0.014 0.000 0.406 138 W C -0.187 176.321 176.519 -0.019 0.000 1.027 138 W CA -1.126 56.209 57.345 -0.017 0.000 1.930 138 W CB 0.676 30.136 29.460 -0.001 0.000 1.144 138 W HN 0.518 8.943 8.180 0.408 0.000 0.626 139 G N -0.014 108.865 108.800 0.132 0.000 2.611 139 G HA2 0.114 4.151 3.960 0.074 0.000 0.273 139 G HA3 0.114 4.188 3.960 0.027 -0.098 0.273 139 G C -0.954 173.970 174.900 0.040 0.000 1.305 139 G CA -0.653 44.486 45.100 0.064 0.000 1.010 139 G HN -0.465 8.133 8.290 0.091 -0.253 0.509 140 A N -0.727 122.103 122.820 0.017 0.000 2.520 140 A HA -0.036 4.452 4.320 0.023 -0.154 0.235 140 A C 0.112 177.700 177.584 0.007 0.000 1.065 140 A CA 0.635 52.680 52.037 0.013 0.000 0.764 140 A CB 0.964 19.965 19.000 0.002 0.000 1.002 140 A HN 0.050 8.202 8.150 0.005 0.000 0.502 141 T N -5.439 109.121 114.554 0.010 0.000 3.107 141 T HA 0.098 4.718 4.350 0.000 -0.271 0.249 141 T C 0.181 174.884 174.700 0.005 0.000 1.096 141 T CA -0.112 61.991 62.100 0.005 0.000 1.012 141 T CB 0.888 69.761 68.868 0.008 0.000 0.977 141 T HN 0.215 8.464 8.240 0.015 0.000 0.527 142 S N -0.386 115.317 115.700 0.005 0.000 2.541 142 S HA 0.096 4.569 4.470 0.005 0.000 0.271 142 S C -2.024 172.578 174.600 0.002 0.000 1.133 142 S CA -1.187 57.016 58.200 0.005 0.000 0.876 142 S CB 1.901 65.105 63.200 0.007 0.000 1.105 142 S HN -0.699 7.559 8.310 0.006 0.055 0.470 143 E N 5.517 125.718 120.200 0.002 0.000 2.558 143 E HA -0.347 4.000 4.350 -0.005 0.000 0.255 143 E C 1.099 177.700 176.600 0.001 0.000 0.968 143 E CA 1.694 58.094 56.400 -0.001 0.000 0.939 143 E CB 0.122 29.822 29.700 0.001 0.000 0.921 143 E HN 0.485 8.847 8.360 0.004 0.000 0.477 144 G N 5.585 114.385 108.800 -0.000 0.000 2.168 144 G HA2 -0.386 3.576 3.960 0.003 0.000 0.263 144 G HA3 -0.386 3.576 3.960 0.004 0.000 0.263 144 G C -0.201 174.703 174.900 0.006 0.000 0.977 144 G CA -0.011 45.091 45.100 0.003 0.000 0.659 144 G HN 0.660 8.947 8.290 -0.004 0.000 0.533 145 G N -0.208 108.596 108.800 0.007 0.000 2.544 145 G HA2 0.025 3.992 3.960 0.011 0.000 0.242 145 G HA3 0.025 3.992 3.960 0.011 0.000 0.242 145 G C -0.714 174.194 174.900 0.014 0.000 1.247 145 G CA -0.470 44.636 45.100 0.011 0.000 0.840 145 G HN -0.511 7.719 8.290 0.004 0.062 0.578 146 S N 1.032 116.742 115.700 0.017 0.000 2.614 146 S HA -0.124 4.356 4.470 0.016 0.000 0.264 146 S C -1.725 172.887 174.600 0.019 0.000 1.439 146 S CA 0.290 58.500 58.200 0.016 0.000 0.974 146 S CB -0.757 62.451 63.200 0.013 0.000 1.249 146 S HN 0.187 8.508 8.310 0.019 0.000 0.739 147 S N -1.519 114.195 115.700 0.024 0.000 2.735 147 S HA 0.093 4.581 4.470 0.031 0.000 0.276 147 S C -2.129 172.495 174.600 0.040 0.000 0.957 147 S CA 0.161 58.380 58.200 0.030 0.000 0.933 147 S CB 1.725 64.943 63.200 0.030 0.000 1.182 147 S HN -0.422 7.902 8.310 0.024 0.000 0.459 148 T N -1.922 112.663 114.554 0.052 0.000 3.038 148 T HA 0.480 4.876 4.350 0.076 0.000 0.344 148 T C -2.124 172.637 174.700 0.101 0.000 1.054 148 T CA -2.766 59.378 62.100 0.074 0.000 1.092 148 T CB 0.637 69.546 68.868 0.069 0.000 1.031 148 T HN 0.297 8.566 8.240 0.049 0.000 0.482 149 P HA -0.136 4.349 4.420 0.108 0.000 0.262 149 P C -0.209 177.237 177.300 0.245 0.000 1.182 149 P CA -0.132 63.056 63.100 0.147 0.000 0.761 149 P CB 0.560 32.327 31.700 0.112 0.000 0.795 150 V N 3.367 123.395 119.914 0.190 0.000 2.407 150 V HA -0.315 3.909 4.120 0.174 0.000 0.245 150 V C -0.034 176.271 176.094 0.351 0.000 1.041 150 V CA 2.935 65.356 62.300 0.201 0.000 1.040 150 V CB -0.017 31.871 31.823 0.109 0.000 0.671 150 V HN 0.227 8.500 8.190 0.138 0.000 0.455 151 N N -2.914 115.946 118.700 0.268 0.000 2.473 151 N HA 0.094 5.239 4.740 0.352 -0.194 0.291 151 N C 0.028 175.571 175.510 0.056 0.000 1.083 151 N CA -1.135 52.056 53.050 0.235 0.000 0.951 151 N CB 0.706 39.264 38.487 0.117 0.000 1.164 151 N HN -0.573 7.919 8.380 0.188 0.000 0.480 152 L N 3.292 124.435 121.223 -0.133 0.000 2.525 152 L HA -0.145 3.422 4.340 -1.289 0.000 0.278 152 L C -1.306 175.347 176.870 -0.361 0.000 1.218 152 L CA 0.930 55.361 54.840 -0.682 0.000 0.878 152 L CB 0.708 42.349 42.059 -0.697 0.000 1.127 152 L HN -0.073 8.195 8.230 0.063 0.000 0.492 153 L N 4.629 125.622 121.223 -0.383 0.000 2.313 153 L HA 0.793 5.194 4.340 -0.136 -0.142 0.268 153 L C -1.222 175.522 176.870 -0.210 0.000 1.010 153 L CA -1.573 53.147 54.840 -0.201 0.000 0.814 153 L CB 2.684 44.663 42.059 -0.133 0.000 1.304 153 L HN 0.014 7.933 8.230 -0.518 0.000 0.441 154 K N -2.654 117.692 120.400 -0.091 0.000 2.509 154 K HA 0.990 5.396 4.320 -0.126 -0.161 0.266 154 K C -2.362 174.229 176.600 -0.016 0.000 0.987 154 K CA -1.602 54.651 56.287 -0.057 0.000 0.868 154 K CB 4.513 37.064 32.500 0.085 0.000 1.421 154 K HN 0.756 8.970 8.250 -0.060 0.000 0.444 155 V N -0.308 119.604 119.914 -0.003 0.000 3.048 155 V HA 0.349 4.477 4.120 0.013 0.000 0.303 155 V C -2.648 173.458 176.094 0.021 0.000 1.214 155 V CA -1.671 60.635 62.300 0.009 0.000 0.984 155 V CB 3.993 35.818 31.823 0.002 0.000 1.054 155 V HN 0.411 8.595 8.190 -0.011 0.000 0.430 156 T N 9.329 123.897 114.554 0.022 0.000 2.779 156 T HA 0.798 5.359 4.350 0.025 -0.196 0.280 156 T C -1.182 173.528 174.700 0.016 0.000 0.987 156 T CA -0.443 61.670 62.100 0.022 0.000 0.966 156 T CB 1.117 69.998 68.868 0.023 0.000 0.933 156 T HN 0.272 8.523 8.240 0.019 0.000 0.442 157 V N 0.669 120.590 119.914 0.012 0.000 3.007 157 V HA 0.722 4.853 4.120 0.018 0.000 0.311 157 V C -2.791 173.311 176.094 0.014 0.000 1.120 157 V CA -4.479 57.831 62.300 0.016 0.000 0.980 157 V CB 1.808 33.647 31.823 0.027 0.000 1.033 157 V HN 0.771 8.965 8.190 0.007 0.000 0.429 158 P HA 0.373 5.005 4.420 0.011 -0.205 0.275 158 P C -0.237 177.085 177.300 0.037 0.000 1.228 158 P CA -1.337 61.774 63.100 0.019 0.000 0.786 158 P CB 0.727 32.437 31.700 0.017 0.000 0.927 159 I N 1.785 122.376 120.570 0.036 0.000 2.710 159 I HA -0.120 4.259 4.170 0.124 -0.135 0.286 159 I C 0.267 176.428 176.117 0.072 0.000 1.181 159 I CA -0.231 61.114 61.300 0.075 0.000 1.430 159 I CB -1.053 36.965 38.000 0.030 0.000 1.367 159 I HN 0.013 8.233 8.210 0.017 0.000 0.577 160 V N 8.452 128.427 119.914 0.102 0.000 2.427 160 V HA 0.233 4.387 4.120 0.057 0.000 0.286 160 V C -0.721 175.425 176.094 0.087 0.000 1.034 160 V CA -1.508 60.840 62.300 0.080 0.000 0.893 160 V CB 0.949 32.820 31.823 0.081 0.000 0.982 160 V HN -0.049 8.113 8.190 0.140 0.113 0.452 161 S N 5.763 121.498 115.700 0.059 0.000 2.563 161 S HA -0.127 4.380 4.470 0.061 0.000 0.284 161 S C 1.033 175.678 174.600 0.074 0.000 1.331 161 S CA 0.035 58.270 58.200 0.059 0.000 1.047 161 S CB 1.119 64.342 63.200 0.038 0.000 0.859 161 S HN 0.333 8.670 8.310 0.046 0.000 0.514 162 R N 4.828 125.377 120.500 0.081 0.000 2.120 162 R HA -0.405 3.998 4.340 0.105 0.000 0.234 162 R C 1.441 177.787 176.300 0.078 0.000 1.123 162 R CA 4.104 60.259 56.100 0.091 0.000 0.975 162 R CB -0.257 30.099 30.300 0.093 0.000 0.866 162 R HN 0.711 9.026 8.270 0.076 0.000 0.446 163 A N -2.621 120.234 122.820 0.059 0.000 1.902 163 A HA -0.175 4.177 4.320 0.053 0.000 0.217 163 A C 2.133 179.745 177.584 0.046 0.000 1.181 163 A CA 3.059 55.125 52.037 0.048 0.000 0.623 163 A CB -0.925 18.095 19.000 0.034 0.000 0.818 163 A HN 0.218 8.385 8.150 0.053 0.014 0.443 164 T N 0.916 115.494 114.554 0.040 0.000 2.821 164 T HA -0.427 3.930 4.350 0.013 0.000 0.267 164 T C 1.582 176.308 174.700 0.044 0.000 1.046 164 T CA 4.865 66.981 62.100 0.026 0.000 1.139 164 T CB -0.087 68.790 68.868 0.016 0.000 0.871 164 T HN -0.631 7.633 8.240 0.040 0.000 0.454 165 c N 2.352 121.003 118.600 0.086 0.000 2.425 165 c HA -0.276 4.395 4.570 0.167 0.000 0.277 165 c C 1.983 176.195 174.090 0.203 0.000 1.280 165 c CA 2.438 58.861 56.329 0.158 0.000 1.744 165 c CB -1.830 40.767 42.510 0.146 0.000 1.989 165 c HN -0.168 8.038 8.230 0.082 0.074 0.491 166 R N -0.733 119.852 120.500 0.142 0.000 2.115 166 R HA -0.264 4.190 4.340 0.191 0.000 0.230 166 R C 2.527 178.890 176.300 0.106 0.000 1.111 166 R CA 3.136 59.321 56.100 0.143 0.000 0.976 166 R CB -0.248 30.112 30.300 0.101 0.000 0.870 166 R HN 0.307 8.643 8.270 0.114 0.003 0.445 167 A N -1.406 121.446 122.820 0.055 0.000 1.933 167 A HA -0.229 4.102 4.320 0.019 0.000 0.218 167 A C 1.438 179.004 177.584 -0.030 0.000 1.175 167 A CA 2.510 54.553 52.037 0.010 0.000 0.628 167 A CB -0.594 18.397 19.000 -0.015 0.000 0.814 167 A HN -0.467 7.619 8.150 0.052 0.095 0.444 168 Q N -2.880 116.884 119.800 -0.060 0.000 2.049 168 Q HA -0.230 3.895 4.340 -0.359 0.000 0.198 168 Q C 1.623 177.509 176.000 -0.190 0.000 0.971 168 Q CA 2.551 58.195 55.803 -0.264 0.000 0.833 168 Q CB 0.664 29.168 28.738 -0.389 0.000 0.896 168 Q HN -0.522 7.623 8.270 -0.005 0.122 0.434 169 Y N -4.893 115.486 120.300 0.133 0.000 2.444 169 Y HA 0.043 4.773 4.550 0.300 0.000 0.249 169 Y C -0.464 175.539 175.900 0.170 0.000 1.134 169 Y CA 0.389 58.624 58.100 0.226 0.000 1.261 169 Y CB 1.353 39.980 38.460 0.279 0.000 1.143 169 Y HN -0.516 7.930 8.280 0.276 0.000 0.523 170 G N -0.729 108.219 108.800 0.247 0.000 2.784 170 G HA2 -0.245 3.788 3.960 0.122 0.000 0.686 170 G HA3 -0.245 3.814 3.960 0.165 0.000 0.686 170 G C -0.953 174.043 174.900 0.159 0.000 1.156 170 G CA -0.623 44.577 45.100 0.166 0.000 0.757 170 G HN -0.551 7.772 8.290 0.209 0.092 0.642 171 T N 2.150 116.767 114.554 0.105 0.000 2.746 171 T HA -0.356 4.053 4.350 0.098 0.000 0.267 171 T C 1.709 176.460 174.700 0.085 0.000 1.039 171 T CA 3.845 65.999 62.100 0.090 0.000 1.142 171 T CB 0.021 68.926 68.868 0.061 0.000 0.866 171 T HN 0.128 8.421 8.240 0.088 0.000 0.444 172 S N 0.895 116.637 115.700 0.069 0.000 2.419 172 S HA -0.204 4.289 4.470 0.037 0.000 0.233 172 S C 0.746 175.380 174.600 0.056 0.000 1.016 172 S CA 2.455 60.684 58.200 0.049 0.000 0.974 172 S CB -0.578 62.640 63.200 0.029 0.000 0.786 172 S HN 0.118 8.467 8.310 0.067 0.000 0.492 173 A N -0.377 122.507 122.820 0.107 0.000 2.067 173 A HA -0.066 4.273 4.320 0.032 0.000 0.217 173 A C -0.401 177.293 177.584 0.182 0.000 1.156 173 A CA 1.086 53.196 52.037 0.122 0.000 0.683 173 A CB 0.583 19.734 19.000 0.251 0.000 0.808 173 A HN -0.573 7.512 8.150 0.131 0.144 0.455 174 I N -0.636 120.038 120.570 0.175 0.000 2.354 174 I HA 0.318 4.610 4.170 0.204 0.000 0.286 174 I C -0.674 175.511 176.117 0.112 0.000 1.007 174 I CA -2.839 58.558 61.300 0.163 0.000 1.167 174 I CB -0.923 37.162 38.000 0.142 0.000 1.320 174 I HN -0.844 7.429 8.210 0.158 0.032 0.458 175 T N 4.487 119.101 114.554 0.099 0.000 2.880 175 T HA 0.358 4.747 4.350 0.063 0.000 0.279 175 T C 0.499 175.250 174.700 0.084 0.000 0.990 175 T CA -1.956 60.188 62.100 0.073 0.000 0.938 175 T CB 2.122 71.016 68.868 0.045 0.000 1.206 175 T HN -0.412 7.898 8.240 0.115 0.000 0.573 176 N N -1.250 117.494 118.700 0.072 0.000 2.515 176 N HA -0.229 4.571 4.740 0.099 0.000 0.185 176 N C 0.303 175.873 175.510 0.101 0.000 1.109 176 N CA 1.932 55.033 53.050 0.086 0.000 0.903 176 N CB 0.011 38.537 38.487 0.065 0.000 0.969 176 N HN 0.368 8.782 8.380 0.058 0.000 0.450 177 Q N -3.149 116.703 119.800 0.087 0.000 2.482 177 Q HA -0.039 4.367 4.340 0.110 0.000 0.209 177 Q C -0.425 175.652 176.000 0.130 0.000 0.961 177 Q CA 0.572 56.431 55.803 0.094 0.000 0.945 177 Q CB -0.140 28.618 28.738 0.034 0.000 1.012 177 Q HN -0.468 7.800 8.270 0.068 0.043 0.515 178 M N -1.996 117.690 119.600 0.143 0.000 2.602 178 M HA 0.858 5.597 4.480 0.091 -0.204 0.312 178 M C -1.649 174.769 176.300 0.197 0.000 1.181 178 M CA -0.932 54.441 55.300 0.122 0.000 0.910 178 M CB 4.857 37.519 32.600 0.103 0.000 1.723 178 M HN -0.734 7.550 8.290 0.135 0.087 0.459 179 F N -2.851 117.156 119.950 0.095 0.000 2.664 179 F HA 0.609 5.173 4.527 0.061 0.000 0.317 179 F C -3.055 172.811 175.800 0.110 0.000 1.108 179 F CA -1.779 56.270 58.000 0.081 0.000 0.957 179 F CB 2.598 41.636 39.000 0.064 0.000 1.365 179 F HN 0.378 8.543 8.300 -0.226 0.000 0.475 180 c N -1.592 117.139 118.600 0.218 0.000 2.614 180 c HA 1.046 5.816 4.570 0.034 -0.180 0.320 180 c C -1.139 173.091 174.090 0.233 0.000 1.200 180 c CA -1.702 54.701 56.329 0.124 0.000 1.700 180 c CB 3.548 46.103 42.510 0.076 0.000 2.275 180 c HN 0.634 9.087 8.230 0.371 0.000 0.492 181 A N 0.465 123.411 122.820 0.210 0.000 2.589 181 A HA 0.879 5.416 4.320 0.136 -0.136 0.296 181 A C -2.278 175.393 177.584 0.144 0.000 1.062 181 A CA -1.005 51.129 52.037 0.162 0.000 0.686 181 A CB 3.245 22.290 19.000 0.075 0.000 1.282 181 A HN 0.620 8.897 8.150 0.213 0.000 0.404 182 G N -0.624 108.230 108.800 0.089 0.000 2.359 182 G HA2 0.059 4.060 3.960 0.068 0.000 0.293 182 G HA3 0.059 4.063 3.960 0.074 0.000 0.293 182 G C -2.479 172.446 174.900 0.042 0.000 1.300 182 G CA 0.601 45.743 45.100 0.069 0.000 0.888 182 G HN -0.004 8.331 8.290 0.075 0.000 0.541 183 V N -3.922 116.010 119.914 0.031 0.000 2.581 183 V HA 0.517 4.647 4.120 0.017 0.000 0.303 183 V C 1.090 177.188 176.094 0.007 0.000 1.041 183 V CA -3.196 59.114 62.300 0.017 0.000 0.907 183 V CB 2.241 34.073 31.823 0.015 0.000 0.994 183 V HN 0.248 8.459 8.190 0.034 0.000 0.442 184 S N 5.302 121.000 115.700 -0.003 0.000 2.383 184 S HA -0.282 4.171 4.470 -0.028 0.000 0.229 184 S C 0.810 175.398 174.600 -0.020 0.000 1.030 184 S CA 3.088 61.277 58.200 -0.019 0.000 1.002 184 S CB -0.449 62.737 63.200 -0.024 0.000 0.829 184 S HN 0.498 8.807 8.310 -0.001 0.000 0.467 185 S N -0.107 115.587 115.700 -0.009 0.000 2.754 185 S HA 0.035 4.497 4.470 -0.013 0.000 0.223 185 S C 0.329 174.930 174.600 0.001 0.000 0.951 185 S CA -0.546 57.650 58.200 -0.007 0.000 0.954 185 S CB -0.797 62.401 63.200 -0.003 0.000 0.780 185 S HN -0.329 7.973 8.310 -0.006 0.005 0.509 186 G N 0.340 109.144 108.800 0.007 0.000 2.782 186 G HA2 -0.321 3.671 3.960 0.025 0.000 0.228 186 G HA3 -0.321 3.710 3.960 0.021 -0.059 0.228 186 G C 0.138 175.048 174.900 0.017 0.000 1.372 186 G CA -0.109 45.002 45.100 0.019 0.000 0.862 186 G HN -0.428 7.672 8.290 0.004 0.193 0.547 187 G N -4.017 104.794 108.800 0.019 0.000 2.175 187 G HA2 -0.477 3.492 3.960 0.015 0.000 0.244 187 G HA3 -0.477 3.491 3.960 0.013 0.000 0.244 187 G C -1.448 173.462 174.900 0.015 0.000 0.982 187 G CA 0.187 45.296 45.100 0.016 0.000 0.641 187 G HN 0.177 8.369 8.290 0.023 0.112 0.527 188 K N -0.592 119.820 120.400 0.020 0.000 2.507 188 K HA 0.678 5.224 4.320 0.016 -0.217 0.252 188 K C -1.878 174.741 176.600 0.032 0.000 0.943 188 K CA -1.179 55.120 56.287 0.021 0.000 0.808 188 K CB 3.259 35.771 32.500 0.020 0.000 1.142 188 K HN -0.491 7.708 8.250 0.023 0.065 0.426 189 D N 3.232 123.651 120.400 0.031 0.000 2.807 189 D HA 0.253 4.937 4.640 0.072 0.000 0.279 189 D C -1.877 174.443 176.300 0.033 0.000 1.247 189 D CA -0.347 53.680 54.000 0.045 0.000 0.749 189 D CB 4.234 45.052 40.800 0.030 0.000 1.264 189 D HN 0.100 8.483 8.370 0.021 0.000 0.421 190 S N -0.698 115.029 115.700 0.046 0.000 2.632 190 S HA 0.276 4.843 4.470 0.005 -0.094 0.267 190 S C -1.239 173.341 174.600 -0.033 0.000 1.276 190 S CA -0.366 57.839 58.200 0.009 0.000 0.998 190 S CB 1.014 64.233 63.200 0.032 0.000 0.953 190 S HN 0.221 8.579 8.310 0.081 0.000 0.547 191 c N -1.036 117.538 118.600 -0.043 0.000 3.316 191 c HA 0.207 4.743 4.570 -0.057 0.000 0.360 191 c C -1.531 172.519 174.090 -0.066 0.000 1.560 191 c CA -0.523 55.777 56.329 -0.049 0.000 1.229 191 c CB 2.846 45.340 42.510 -0.027 0.000 1.823 191 c HN 0.318 8.845 8.230 -0.040 -0.321 0.440 192 Q N 2.746 122.505 119.800 -0.070 0.000 2.269 192 Q HA -0.223 4.031 4.340 -0.144 0.000 0.300 192 Q C 0.846 176.790 176.000 -0.092 0.000 1.070 192 Q CA 1.765 57.505 55.803 -0.104 0.000 0.957 192 Q CB 0.529 29.215 28.738 -0.086 0.000 1.131 192 Q HN 0.689 8.925 8.270 -0.055 0.000 0.377 193 G N 5.726 114.437 108.800 -0.149 0.000 2.213 193 G HA2 -0.456 3.604 3.960 -0.178 0.000 0.236 193 G HA3 -0.456 3.482 3.960 -0.036 0.000 0.236 193 G C -0.449 174.431 174.900 -0.034 0.000 0.991 193 G CA 0.079 45.118 45.100 -0.103 0.000 0.629 193 G HN 0.492 8.651 8.290 -0.218 0.000 0.517 197 G N 1.888 110.741 108.800 0.088 0.000 2.616 197 G HA2 0.367 4.473 3.960 0.130 0.000 0.268 197 G HA3 0.367 4.372 3.960 0.074 0.000 0.268 197 G C -2.664 172.301 174.900 0.108 0.000 1.213 197 G CA -1.492 43.668 45.100 0.100 0.000 0.926 197 G HN -0.548 7.781 8.290 0.064 0.000 0.523 198 P HA 0.303 4.983 4.420 0.192 -0.145 0.282 198 P C -1.925 175.416 177.300 0.070 0.000 1.249 198 P CA -1.027 62.161 63.100 0.147 0.000 0.806 198 P CB 1.764 33.633 31.700 0.282 0.000 0.984 199 I N 1.622 122.263 120.570 0.118 0.000 2.465 199 I HA 0.749 5.116 4.170 0.012 -0.191 0.291 199 I C -2.053 174.132 176.117 0.113 0.000 1.014 199 I CA -2.544 58.782 61.300 0.043 0.000 1.093 199 I CB 3.482 41.389 38.000 -0.154 0.000 1.267 199 I HN -0.135 8.172 8.210 0.162 0.000 0.431 200 V N 4.547 124.537 119.914 0.126 0.000 2.960 200 V HA 1.034 5.391 4.120 0.117 -0.166 0.315 200 V C -0.959 175.176 176.094 0.069 0.000 1.087 200 V CA -3.841 58.545 62.300 0.144 0.000 0.982 200 V CB 3.190 35.178 31.823 0.274 0.000 1.039 200 V HN 0.739 8.996 8.190 0.112 0.000 0.437 201 D N 1.065 121.485 120.400 0.032 0.000 2.447 201 D HA 0.288 4.918 4.640 -0.017 0.000 0.265 201 D C 1.659 177.971 176.300 0.019 0.000 1.250 201 D CA -0.977 53.021 54.000 -0.003 0.000 1.046 201 D CB 0.938 41.715 40.800 -0.039 0.000 1.095 201 D HN -0.019 8.372 8.370 0.034 0.000 0.555 202 S N -1.852 113.849 115.700 0.001 0.000 2.474 202 S HA -0.221 4.255 4.470 0.011 0.000 0.235 202 S C 0.871 175.473 174.600 0.003 0.000 0.997 202 S CA 2.427 60.629 58.200 0.004 0.000 0.949 202 S CB -0.342 62.854 63.200 -0.007 0.000 0.766 202 S HN 0.209 8.512 8.310 -0.012 0.000 0.517 203 S N 0.793 116.495 115.700 0.004 0.000 2.556 203 S HA 0.071 4.539 4.470 -0.002 0.000 0.216 203 S C -0.580 174.033 174.600 0.021 0.000 0.970 203 S CA 0.210 58.412 58.200 0.004 0.000 0.912 203 S CB 0.526 63.725 63.200 -0.002 0.000 0.790 203 S HN -0.604 7.858 8.310 0.001 -0.151 0.504 204 N N -3.122 115.608 118.700 0.050 0.000 2.952 204 N HA -0.289 4.544 4.740 0.155 0.000 0.245 204 N C -1.246 174.331 175.510 0.111 0.000 1.029 204 N CA 1.708 54.825 53.050 0.112 0.000 0.870 204 N CB -1.853 36.686 38.487 0.086 0.000 1.121 204 N HN -0.055 8.267 8.380 0.047 0.086 0.559 205 T N 1.536 116.117 114.554 0.046 0.000 2.853 205 T HA -0.241 4.099 4.350 -0.017 0.000 0.298 205 T C -0.776 173.928 174.700 0.006 0.000 0.978 205 T CA 2.060 64.162 62.100 0.003 0.000 1.152 205 T CB 0.697 69.556 68.868 -0.015 0.000 0.914 205 T HN -0.497 7.924 8.240 0.034 -0.160 0.539 206 L N 8.323 129.517 121.223 -0.049 0.000 2.456 206 L HA -0.037 4.331 4.340 0.047 0.000 0.277 206 L C -0.945 175.934 176.870 0.014 0.000 1.124 206 L CA 0.393 55.221 54.840 -0.021 0.000 0.880 206 L CB 0.243 42.219 42.059 -0.138 0.000 1.192 206 L HN 0.381 8.550 8.230 -0.103 0.000 0.463 207 I N -0.899 119.702 120.570 0.051 0.000 4.035 207 I HA 0.397 4.567 4.170 -0.001 0.000 0.321 207 I C -0.635 175.618 176.117 0.225 0.000 1.289 207 I CA -0.571 60.746 61.300 0.029 0.000 1.236 207 I CB 0.966 38.879 38.000 -0.146 0.000 1.076 207 I HN 0.054 8.310 8.210 0.076 0.000 0.418 208 G N -2.008 106.973 108.800 0.300 0.000 2.495 208 G HA2 0.265 4.573 3.960 0.377 0.000 0.294 208 G HA3 0.265 4.562 3.960 0.558 -0.002 0.294 208 G C -3.336 171.725 174.900 0.268 0.000 1.397 208 G CA 0.339 45.676 45.100 0.395 0.000 0.790 208 G HN -0.691 7.733 8.290 0.223 0.000 0.486 209 A N -1.755 121.212 122.820 0.245 0.000 2.355 209 A HA 1.030 5.688 4.320 0.203 -0.216 0.317 209 A C -0.926 176.777 177.584 0.198 0.000 1.094 209 A CA -2.705 49.452 52.037 0.200 0.000 0.764 209 A CB 3.547 22.635 19.000 0.146 0.000 1.230 209 A HN -0.101 8.191 8.150 0.238 0.000 0.448 210 V N 1.832 121.852 119.914 0.177 0.000 2.644 210 V HA -0.304 3.690 4.120 -0.209 0.000 0.305 210 V C -0.428 175.595 176.094 -0.119 0.000 1.053 210 V CA 2.095 64.375 62.300 -0.033 0.000 1.186 210 V CB -1.258 30.560 31.823 -0.009 0.000 0.895 210 V HN 0.132 8.431 8.190 0.182 0.000 0.490 211 S N 6.953 122.488 115.700 -0.275 0.000 3.526 211 S HA 0.356 4.831 4.470 0.008 0.000 0.222 211 S C -1.320 173.317 174.600 0.060 0.000 1.001 211 S CA 0.454 58.619 58.200 -0.058 0.000 0.831 211 S CB 1.915 65.147 63.200 0.053 0.000 0.941 211 S HN -0.030 7.952 8.310 -0.546 0.000 0.585 212 W N -3.514 117.612 121.300 -0.291 0.000 2.937 212 W HA 0.222 4.774 4.660 -0.180 0.000 0.360 212 W C -3.167 173.208 176.519 -0.241 0.000 1.215 212 W CA -0.164 57.056 57.345 -0.208 0.000 1.183 212 W CB 1.336 30.723 29.460 -0.122 0.000 1.458 212 W HN -0.028 7.890 8.180 -0.436 0.000 0.574 213 G N -3.007 105.770 108.800 -0.037 0.000 2.387 213 G HA2 -0.093 3.502 3.960 -0.609 0.000 0.294 213 G HA3 -0.093 3.736 3.960 -0.218 0.000 0.294 213 G C -2.310 172.684 174.900 0.156 0.000 1.509 213 G CA 0.288 45.265 45.100 -0.205 0.000 0.806 213 G HN -0.031 8.443 8.290 0.308 0.000 0.546 214 N N 2.554 121.383 118.700 0.214 0.000 2.508 214 N HA -0.012 4.766 4.740 0.063 0.000 0.253 214 N C 0.663 176.145 175.510 -0.047 0.000 1.145 214 N CA -0.519 52.554 53.050 0.038 0.000 0.973 214 N CB -0.842 37.451 38.487 -0.324 0.000 1.305 214 N HN -0.152 8.425 8.380 0.329 0.000 0.506 215 G N 3.022 111.813 108.800 -0.014 0.000 2.564 215 G HA2 -0.425 3.529 3.960 -0.011 0.000 0.273 215 G HA3 -0.425 3.656 3.960 -0.027 -0.137 0.273 215 G C -1.699 173.198 174.900 -0.006 0.000 1.242 215 G CA 0.203 45.294 45.100 -0.016 0.000 0.951 215 G HN -0.276 8.019 8.290 0.008 0.000 0.564 216 c N 1.507 120.106 118.600 -0.000 0.000 2.551 216 c HA 0.200 4.892 4.570 -0.004 -0.124 0.332 216 c C -0.439 173.661 174.090 0.017 0.000 1.139 216 c CA -0.792 55.538 56.329 0.001 0.000 1.328 216 c CB 1.135 43.640 42.510 -0.007 0.000 1.903 216 c HN -0.313 8.201 8.230 0.001 -0.284 0.459 217 A N 2.005 124.842 122.820 0.027 0.000 2.887 217 A HA -0.437 3.905 4.320 0.037 0.000 0.257 217 A C -1.075 176.536 177.584 0.044 0.000 1.372 217 A CA 1.051 53.108 52.037 0.033 0.000 0.879 217 A CB -0.742 18.271 19.000 0.022 0.000 1.082 217 A HN 0.973 9.529 8.150 0.026 -0.391 0.703 218 R N -2.079 118.463 120.500 0.070 0.000 2.490 218 R HA 0.134 4.515 4.340 0.069 0.000 0.280 218 R C -2.063 174.286 176.300 0.082 0.000 1.077 218 R CA -2.592 53.565 56.100 0.094 0.000 1.065 218 R CB 0.208 30.606 30.300 0.163 0.000 1.003 218 R HN -0.146 8.128 8.270 0.076 0.042 0.470 219 P HA -0.279 4.324 4.420 -0.001 -0.184 0.266 219 P C -0.597 176.664 177.300 -0.065 0.000 1.195 219 P CA 0.753 63.852 63.100 -0.001 0.000 0.768 219 P CB 0.136 31.831 31.700 -0.008 0.000 0.838 220 N N -4.992 113.641 118.700 -0.111 0.000 2.778 220 N HA -0.454 4.146 4.740 -0.234 0.000 0.249 220 N C -1.656 173.534 175.510 -0.535 0.000 1.069 220 N CA 2.110 54.989 53.050 -0.284 0.000 0.831 220 N CB -1.098 37.183 38.487 -0.343 0.000 1.142 220 N HN 0.404 8.738 8.380 -0.075 0.000 0.573 221 Y N -1.330 118.891 120.300 -0.131 0.000 2.526 221 Y HA 0.016 4.440 4.550 -0.370 -0.096 0.328 221 Y C -1.048 174.845 175.900 -0.011 0.000 0.995 221 Y CA -1.066 56.917 58.100 -0.194 0.000 1.304 221 Y CB 0.320 38.658 38.460 -0.202 0.000 1.096 221 Y HN -0.822 7.385 8.280 -0.011 0.066 0.499 222 S N 3.634 119.442 115.700 0.181 0.000 2.579 222 S HA -0.107 4.422 4.470 0.099 0.000 0.275 222 S C 0.398 175.042 174.600 0.075 0.000 1.345 222 S CA 1.117 59.403 58.200 0.145 0.000 1.031 222 S CB 0.669 63.949 63.200 0.132 0.000 0.892 222 S HN -0.175 8.531 8.310 0.152 -0.304 0.529 223 G N 0.118 108.919 108.800 0.003 0.000 2.398 223 G HA2 0.082 3.866 3.960 -0.293 0.000 0.246 223 G HA3 0.082 4.087 3.960 -0.108 -0.110 0.246 223 G C -1.902 172.742 174.900 -0.425 0.000 1.289 223 G CA -0.020 44.960 45.100 -0.201 0.000 0.869 223 G HN -0.134 8.195 8.290 0.066 0.000 0.543 224 V N 3.877 123.251 119.914 -0.901 0.000 2.459 224 V HA 0.485 4.365 4.120 -0.645 -0.147 0.295 224 V C -0.993 174.453 176.094 -1.080 0.000 1.029 224 V CA -1.262 60.446 62.300 -0.987 0.000 0.874 224 V CB 2.084 32.952 31.823 -1.592 0.000 0.985 224 V HN 0.236 7.845 8.190 -0.969 0.000 0.438 225 Y N 4.772 124.699 120.300 -0.622 0.000 2.425 225 Y HA 0.472 4.929 4.550 -0.365 -0.125 0.344 225 Y C -1.018 174.647 175.900 -0.391 0.000 0.969 225 Y CA -2.115 55.629 58.100 -0.595 0.000 1.052 225 Y CB 4.023 41.829 38.460 -1.089 0.000 1.215 225 Y HN 0.623 8.571 8.280 -0.553 0.000 0.451 226 A N 2.785 125.599 122.820 -0.010 0.000 2.450 226 A HA 0.218 4.732 4.320 0.095 -0.137 0.255 226 A C -0.961 176.752 177.584 0.216 0.000 1.096 226 A CA -0.625 51.473 52.037 0.101 0.000 0.778 226 A CB 0.452 19.523 19.000 0.118 0.000 1.031 226 A HN 0.464 8.617 8.150 0.007 0.000 0.494 227 S N 4.225 120.091 115.700 0.277 0.000 2.416 227 S HA 0.206 5.044 4.470 0.613 0.000 0.287 227 S C 0.972 175.726 174.600 0.257 0.000 1.139 227 S CA -2.154 56.286 58.200 0.401 0.000 1.058 227 S CB 0.573 64.003 63.200 0.383 0.000 0.967 227 S HN -0.076 8.365 8.310 0.218 0.000 0.495 228 V N 8.338 128.396 119.914 0.239 0.000 2.332 228 V HA -0.402 3.822 4.120 0.173 0.000 0.248 228 V C 1.953 178.116 176.094 0.114 0.000 1.055 228 V CA 3.455 65.850 62.300 0.159 0.000 1.038 228 V CB -0.460 31.435 31.823 0.120 0.000 0.651 228 V HN 0.197 8.563 8.190 0.294 0.000 0.450 229 G N -1.636 107.214 108.800 0.082 0.000 2.422 229 G HA2 -0.278 3.799 3.960 0.037 0.000 0.218 229 G HA3 -0.278 3.887 3.960 0.022 -0.192 0.218 229 G C -0.004 174.939 174.900 0.072 0.000 1.146 229 G CA 1.982 47.111 45.100 0.048 0.000 0.769 229 G HN 0.132 8.470 8.290 0.080 0.000 0.547 230 A N -0.648 122.233 122.820 0.103 0.000 2.123 230 A HA 0.026 4.395 4.320 0.083 0.000 0.214 230 A C 0.263 177.923 177.584 0.126 0.000 1.152 230 A CA 1.295 53.394 52.037 0.104 0.000 0.728 230 A CB 0.113 19.181 19.000 0.113 0.000 0.814 230 A HN -0.688 7.524 8.150 0.123 0.012 0.464 231 L N -3.781 117.539 121.223 0.162 0.000 2.818 231 L HA 0.257 4.739 4.340 0.238 0.000 0.243 231 L C 0.268 177.267 176.870 0.216 0.000 1.185 231 L CA -1.173 53.803 54.840 0.228 0.000 0.988 231 L CB -0.176 42.044 42.059 0.268 0.000 1.292 231 L HN -0.762 7.406 8.230 0.157 0.155 0.519 232 R N -0.261 120.320 120.500 0.135 0.000 2.148 232 R HA -0.283 4.109 4.340 0.087 0.000 0.227 232 R C 1.514 177.848 176.300 0.058 0.000 1.103 232 R CA 2.339 58.490 56.100 0.085 0.000 0.983 232 R CB -0.632 29.693 30.300 0.042 0.000 0.874 232 R HN -0.310 7.966 8.270 0.117 0.063 0.451 233 S N -0.927 114.822 115.700 0.082 0.000 2.387 233 S HA -0.234 4.229 4.470 -0.011 0.000 0.226 233 S C 1.329 175.957 174.600 0.047 0.000 1.026 233 S CA 3.729 61.950 58.200 0.036 0.000 0.972 233 S CB -0.301 62.925 63.200 0.044 0.000 0.814 233 S HN 0.074 8.418 8.310 0.105 0.029 0.477 234 F N 3.220 123.151 119.950 -0.030 0.000 2.186 234 F HA -0.238 4.228 4.527 -0.101 0.000 0.299 234 F C 1.131 176.910 175.800 -0.035 0.000 1.090 234 F CA 2.820 60.785 58.000 -0.059 0.000 1.307 234 F CB 0.076 39.026 39.000 -0.084 0.000 1.019 234 F HN -0.929 7.557 8.300 0.310 0.000 0.489 235 I N -0.478 120.067 120.570 -0.043 0.000 2.142 235 I HA -0.675 3.296 4.170 -0.332 0.000 0.240 235 I C 1.477 177.458 176.117 -0.228 0.000 1.078 235 I CA 4.387 65.585 61.300 -0.170 0.000 1.343 235 I CB -0.326 37.676 38.000 0.005 0.000 1.046 235 I HN -0.601 7.711 8.210 0.170 0.000 0.405 236 D N -0.813 119.487 120.400 -0.167 0.000 2.178 236 D HA -0.210 4.345 4.640 -0.140 0.000 0.201 236 D C 2.212 178.354 176.300 -0.263 0.000 0.980 236 D CA 3.095 56.992 54.000 -0.171 0.000 0.842 236 D CB -0.423 40.306 40.800 -0.117 0.000 0.948 236 D HN -0.130 8.173 8.370 -0.111 0.000 0.472 237 T N -0.993 113.309 114.554 -0.420 0.000 2.942 237 T HA -0.205 3.883 4.350 -0.435 0.000 0.265 237 T C 1.042 175.273 174.700 -0.781 0.000 1.062 237 T CA 3.149 64.870 62.100 -0.633 0.000 1.139 237 T CB 0.664 68.968 68.868 -0.940 0.000 0.883 237 T HN -0.623 7.353 8.240 -0.399 0.024 0.468 238 Y N -1.903 118.229 120.300 -0.279 0.000 2.444 238 Y HA 0.080 4.514 4.550 -0.193 0.000 0.249 238 Y C -0.663 175.102 175.900 -0.226 0.000 1.134 238 Y CA -1.158 56.780 58.100 -0.270 0.000 1.261 238 Y CB -0.064 38.156 38.460 -0.400 0.000 1.143 238 Y HN -0.762 7.111 8.280 -0.680 0.000 0.523 239 A N 0.000 122.743 122.820 -0.128 0.000 2.254 239 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 239 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 239 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 239 A HN 0.000 8.031 8.150 -0.198 0.000 0.486