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 1e8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE YGHcVTDSGV VYSVGMQWLK TQGNKQMLcT cLGNGVScQE TAVTQTYGGN DATA SEQUENCE SNGEPcVLPF TYNGRTFYSc TTEGRQDGHL WcSTTSNYEQ DQKYSFcTDH DATA SEQUENCE TVLVQTRGGN SNGALcHFPF LYNNHNYTDc TSEGRRDNMK WcGTTQNYDA DATA SEQUENCE DQKFGFcPMA 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 Y HA 0.000 4.471 4.550 -0.132 0.000 0.201 1 Y C 0.000 175.782 175.900 -0.197 0.000 1.272 1 Y CA 0.000 58.019 58.100 -0.136 0.000 1.940 1 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 2 G N 2.882 111.626 108.800 -0.094 0.000 2.756 2 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.678 2 G HA3 -0.257 3.677 3.960 -0.043 0.000 0.678 2 G C -1.594 173.084 174.900 -0.370 0.000 1.349 2 G CA -0.634 44.397 45.100 -0.116 0.000 0.847 2 G HN -0.136 8.122 8.290 -0.053 0.000 0.548 3 H N -6.120 112.980 119.070 0.050 0.000 3.710 3 H HA -0.540 4.156 4.556 0.062 -0.103 0.259 3 H C -2.063 173.283 175.328 0.031 0.000 0.668 3 H CA 0.901 56.968 56.048 0.032 0.000 0.867 3 H CB -0.859 28.890 29.762 -0.021 0.000 1.062 3 H HN -0.024 8.352 8.280 0.079 -0.049 0.519 4 c N 0.315 119.103 118.600 0.312 0.000 2.686 4 c HA 0.256 4.954 4.570 0.212 0.000 0.318 4 c C -1.409 172.728 174.090 0.078 0.000 1.160 4 c CA -0.841 55.619 56.329 0.219 0.000 1.396 4 c CB 3.204 45.846 42.510 0.220 0.000 1.924 4 c HN -0.044 8.234 8.230 0.258 0.107 0.471 5 V N 2.793 122.739 119.914 0.054 0.000 2.465 5 V HA 0.136 4.252 4.120 -0.226 -0.131 0.279 5 V C -0.273 175.790 176.094 -0.051 0.000 1.045 5 V CA -0.468 61.781 62.300 -0.085 0.000 0.938 5 V CB -0.042 31.744 31.823 -0.062 0.000 0.986 5 V HN 0.255 8.512 8.190 0.111 0.000 0.467 6 T N 7.324 121.803 114.554 -0.125 0.000 2.681 6 T HA 0.217 4.602 4.350 0.058 0.000 0.296 6 T C -1.525 173.165 174.700 -0.017 0.000 1.157 6 T CA -1.834 60.269 62.100 0.005 0.000 1.025 6 T CB 1.799 70.769 68.868 0.169 0.000 1.441 6 T HN 0.004 7.974 8.240 -0.258 0.115 0.504 7 D N -1.013 119.434 120.400 0.079 0.000 4.543 7 D HA -0.310 4.392 4.640 0.103 0.000 0.195 7 D C -0.063 176.247 176.300 0.018 0.000 0.625 7 D CA 3.188 57.227 54.000 0.065 0.000 1.383 7 D CB -0.603 40.226 40.800 0.049 0.000 0.867 7 D HN 0.364 8.822 8.370 0.148 0.000 0.458 8 S N 0.583 116.268 115.700 -0.025 0.000 3.022 8 S HA 0.140 4.597 4.470 -0.022 0.000 0.247 8 S C -0.698 173.860 174.600 -0.071 0.000 0.845 8 S CA 0.115 58.295 58.200 -0.034 0.000 1.104 8 S CB 0.889 64.077 63.200 -0.021 0.000 1.228 8 S HN -0.075 8.204 8.310 -0.053 0.000 0.532 9 G N -0.315 108.419 108.800 -0.109 0.000 2.234 9 G HA2 -0.258 3.623 3.960 -0.131 0.000 0.153 9 G HA3 -0.258 3.619 3.960 -0.138 0.000 0.153 9 G C -1.318 173.431 174.900 -0.252 0.000 1.013 9 G CA 0.301 45.310 45.100 -0.151 0.000 0.712 9 G HN -0.271 7.954 8.290 -0.108 0.000 0.491 10 V N 2.307 122.033 119.914 -0.314 0.000 2.338 10 V HA 0.106 3.894 4.120 -0.553 0.000 0.255 10 V C -0.884 174.690 176.094 -0.867 0.000 1.082 10 V CA -0.265 61.687 62.300 -0.580 0.000 0.951 10 V CB -0.801 30.712 31.823 -0.517 0.000 1.102 10 V HN -0.286 7.766 8.190 -0.231 0.000 0.489 11 V N 8.322 127.768 119.914 -0.780 0.000 2.432 11 V HA 0.375 4.340 4.120 -0.527 -0.161 0.275 11 V C -1.046 174.561 176.094 -0.813 0.000 1.043 11 V CA -1.583 60.315 62.300 -0.670 0.000 0.925 11 V CB 1.270 32.758 31.823 -0.558 0.000 0.985 11 V HN -0.196 7.606 8.190 -0.645 0.000 0.466 12 Y N 8.792 128.889 120.300 -0.338 0.000 2.345 12 Y HA 0.225 4.664 4.550 -0.186 0.000 0.331 12 Y C 0.109 176.011 175.900 0.003 0.000 0.959 12 Y CA -1.850 56.125 58.100 -0.208 0.000 1.204 12 Y CB 1.035 39.319 38.460 -0.294 0.000 1.135 12 Y HN 0.814 8.894 8.280 -0.335 0.000 0.477 13 S N 3.123 118.914 115.700 0.151 0.000 2.537 13 S HA -0.218 4.403 4.470 0.251 0.000 0.280 13 S C -0.428 174.291 174.600 0.198 0.000 1.335 13 S CA 1.023 59.334 58.200 0.184 0.000 1.025 13 S CB 0.777 64.052 63.200 0.125 0.000 0.836 13 S HN 0.394 8.748 8.310 0.073 0.000 0.523 14 V N -2.381 117.628 119.914 0.160 0.000 3.672 14 V HA -0.363 3.961 4.120 0.158 -0.110 0.301 14 V C 1.287 177.451 176.094 0.118 0.000 1.123 14 V CA 1.214 63.594 62.300 0.133 0.000 1.210 14 V CB -0.017 31.858 31.823 0.086 0.000 1.089 14 V HN -0.087 8.191 8.190 0.146 0.000 0.491 15 G N 0.136 108.988 108.800 0.087 0.000 2.420 15 G HA2 -0.490 3.484 3.960 0.024 0.000 0.305 15 G HA3 -0.490 3.489 3.960 0.032 0.000 0.305 15 G C -1.728 173.207 174.900 0.060 0.000 0.971 15 G CA 0.895 46.024 45.100 0.048 0.000 0.843 15 G HN 0.179 8.518 8.290 0.083 0.000 0.512 16 M N 0.401 120.083 119.600 0.138 0.000 2.181 16 M HA 0.320 4.868 4.480 0.113 0.000 0.323 16 M C -2.036 174.401 176.300 0.229 0.000 1.004 16 M CA -1.021 54.385 55.300 0.177 0.000 0.941 16 M CB 2.257 35.002 32.600 0.242 0.000 1.579 16 M HN -0.784 7.568 8.290 0.178 0.045 0.427 17 Q N 5.395 125.265 119.800 0.117 0.000 2.212 17 Q HA 0.188 4.603 4.340 -0.083 -0.125 0.238 17 Q C -1.279 174.754 176.000 0.054 0.000 0.955 17 Q CA -1.126 54.684 55.803 0.012 0.000 0.906 17 Q CB 1.819 30.532 28.738 -0.041 0.000 1.215 17 Q HN 0.475 8.799 8.270 0.090 0.000 0.478 18 W N -3.850 117.291 121.300 -0.266 0.000 4.179 18 W HA 0.261 4.819 4.660 -0.293 -0.074 0.279 18 W C -2.854 173.539 176.519 -0.210 0.000 1.268 18 W CA -0.610 56.509 57.345 -0.376 0.000 1.284 18 W CB 1.029 29.918 29.460 -0.951 0.000 1.216 18 W HN 0.206 8.096 8.180 -0.483 0.000 0.509 19 L N 5.335 126.541 121.223 -0.030 0.000 2.456 19 L HA 0.344 4.803 4.340 -0.146 -0.207 0.272 19 L C -0.178 176.738 176.870 0.076 0.000 1.189 19 L CA 0.187 55.001 54.840 -0.042 0.000 0.846 19 L CB 0.517 42.582 42.059 0.010 0.000 1.111 19 L HN 0.374 8.626 8.230 0.037 0.000 0.475 20 K N 1.285 121.694 120.400 0.015 0.000 2.557 20 K HA 0.332 4.744 4.320 0.154 0.000 0.261 20 K C -1.858 174.772 176.600 0.050 0.000 0.932 20 K CA -0.920 55.431 56.287 0.106 0.000 0.829 20 K CB 2.214 34.843 32.500 0.215 0.000 1.358 20 K HN -0.003 8.212 8.250 -0.059 0.000 0.430 21 T N 2.507 117.101 114.554 0.067 0.000 2.752 21 T HA -0.105 4.431 4.350 0.029 -0.168 0.295 21 T C 0.314 175.038 174.700 0.041 0.000 0.923 21 T CA 0.594 62.720 62.100 0.044 0.000 1.112 21 T CB 0.046 68.941 68.868 0.045 0.000 0.884 21 T HN 0.203 8.497 8.240 0.090 0.000 0.525 22 Q N 6.851 126.665 119.800 0.023 0.000 2.354 22 Q HA 0.077 4.436 4.340 0.031 0.000 0.372 22 Q C 0.298 176.309 176.000 0.018 0.000 0.923 22 Q CA -0.429 55.386 55.803 0.020 0.000 1.123 22 Q CB 0.649 29.389 28.738 0.004 0.000 1.298 22 Q HN 0.008 8.287 8.270 0.015 0.000 0.419 23 G N 2.329 111.142 108.800 0.022 0.000 2.261 23 G HA2 -0.237 3.733 3.960 0.017 0.000 0.228 23 G HA3 -0.237 3.735 3.960 0.021 0.000 0.228 23 G C -0.615 174.296 174.900 0.019 0.000 2.090 23 G CA -0.061 45.051 45.100 0.020 0.000 1.588 23 G HN 0.096 8.339 8.290 0.027 0.063 0.520 24 N N 1.055 119.765 118.700 0.017 0.000 2.387 24 N HA 0.197 4.949 4.740 0.019 0.000 0.259 24 N C -1.846 173.675 175.510 0.019 0.000 1.369 24 N CA 0.023 53.084 53.050 0.018 0.000 0.867 24 N CB 1.061 39.558 38.487 0.017 0.000 1.341 24 N HN 0.226 8.616 8.380 0.016 0.000 0.495 25 K N -2.372 118.039 120.400 0.017 0.000 2.615 25 K HA 0.164 4.496 4.320 0.020 0.000 0.291 25 K C -1.867 174.740 176.600 0.011 0.000 1.017 25 K CA -0.691 55.606 56.287 0.017 0.000 0.882 25 K CB 1.317 33.827 32.500 0.017 0.000 1.522 25 K HN -0.688 7.572 8.250 0.017 0.000 0.412 26 Q N -0.449 119.357 119.800 0.009 0.000 2.299 26 Q HA 0.029 4.370 4.340 0.002 0.000 0.246 26 Q C -0.609 175.378 176.000 -0.021 0.000 0.935 26 Q CA 0.538 56.340 55.803 -0.002 0.000 0.887 26 Q CB 1.548 30.287 28.738 0.001 0.000 1.223 26 Q HN 0.199 8.477 8.270 0.013 0.000 0.439 27 M N -0.961 118.610 119.600 -0.049 0.000 2.446 27 M HA 0.150 4.589 4.480 -0.068 0.000 0.294 27 M C -2.215 173.988 176.300 -0.162 0.000 1.158 27 M CA -0.681 54.567 55.300 -0.087 0.000 0.899 27 M CB 4.835 37.385 32.600 -0.084 0.000 1.687 27 M HN -0.081 8.181 8.290 -0.046 0.000 0.455 28 L N 2.354 123.471 121.223 -0.176 0.000 2.302 28 L HA 0.209 4.384 4.340 -0.276 0.000 0.285 28 L C -2.117 174.519 176.870 -0.391 0.000 1.090 28 L CA -0.620 54.071 54.840 -0.249 0.000 0.866 28 L CB 0.179 42.147 42.059 -0.152 0.000 1.244 28 L HN -0.014 8.035 8.230 -0.130 0.103 0.435 29 c N 9.564 127.729 118.600 -0.725 0.000 2.264 29 c HA 0.258 4.612 4.570 -0.625 -0.159 0.324 29 c C -1.230 171.980 174.090 -1.466 0.000 1.267 29 c CA -0.759 54.941 56.329 -1.049 0.000 1.618 29 c CB 0.515 42.286 42.510 -1.232 0.000 2.278 29 c HN 0.371 8.112 8.230 -0.816 0.000 0.499 30 T N 9.057 123.189 114.554 -0.704 0.000 2.856 30 T HA 0.576 5.006 4.350 -0.186 -0.192 0.283 30 T C -1.331 173.410 174.700 0.067 0.000 1.008 30 T CA -1.127 60.816 62.100 -0.262 0.000 0.997 30 T CB 2.443 71.252 68.868 -0.098 0.000 0.992 30 T HN -0.057 7.783 8.240 -0.469 0.119 0.454 31 c N 6.473 125.344 118.600 0.451 0.000 2.401 31 c HA 0.227 5.005 4.570 0.346 0.000 0.365 31 c C -1.315 172.897 174.090 0.203 0.000 1.250 31 c CA -0.912 55.652 56.329 0.392 0.000 2.131 31 c CB -0.122 42.668 42.510 0.467 0.000 2.445 31 c HN 0.867 9.365 8.230 0.600 0.092 0.550 32 L N 4.882 126.189 121.223 0.140 0.000 3.510 32 L HA 0.280 4.741 4.340 0.086 -0.070 0.324 32 L C 0.675 177.583 176.870 0.064 0.000 1.307 32 L CA -0.845 54.046 54.840 0.085 0.000 1.011 32 L CB 0.523 42.615 42.059 0.055 0.000 1.422 32 L HN 0.358 8.675 8.230 0.146 0.000 0.617 33 G N 1.536 110.377 108.800 0.069 0.000 3.078 33 G HA2 -0.565 3.409 3.960 0.023 0.000 0.227 33 G HA3 -0.565 3.401 3.960 0.009 0.000 0.227 33 G C 0.310 175.229 174.900 0.032 0.000 1.306 33 G CA 1.803 46.922 45.100 0.032 0.000 0.841 33 G HN -0.268 8.082 8.290 0.100 0.000 0.530 34 N N 4.926 123.646 118.700 0.034 0.000 2.494 34 N HA -0.050 4.703 4.740 0.023 0.000 0.182 34 N C -0.358 175.176 175.510 0.040 0.000 1.076 34 N CA 0.334 53.401 53.050 0.029 0.000 0.908 34 N CB 0.865 39.365 38.487 0.022 0.000 0.967 34 N HN 0.140 8.442 8.380 0.036 0.100 0.449 35 G N -2.433 106.403 108.800 0.060 0.000 2.321 35 G HA2 -0.180 3.815 3.960 0.058 0.000 0.339 35 G HA3 -0.180 3.834 3.960 0.090 0.000 0.339 35 G C -2.206 172.751 174.900 0.096 0.000 1.518 35 G CA -0.597 44.549 45.100 0.076 0.000 0.994 35 G HN -0.551 7.717 8.290 0.067 0.063 0.668 36 V N 0.991 120.981 119.914 0.128 0.000 2.521 36 V HA -0.011 4.431 4.120 0.149 -0.232 0.286 36 V C 0.324 176.414 176.094 -0.007 0.000 1.034 36 V CA 0.049 62.417 62.300 0.114 0.000 1.045 36 V CB 0.323 32.270 31.823 0.207 0.000 0.974 36 V HN 0.129 8.401 8.190 0.137 0.000 0.480 37 S N 8.447 124.108 115.700 -0.064 0.000 2.592 37 S HA 0.080 4.519 4.470 -0.051 0.000 0.305 37 S C -1.213 173.293 174.600 -0.156 0.000 1.118 37 S CA -0.277 57.874 58.200 -0.082 0.000 1.075 37 S CB -0.816 62.351 63.200 -0.055 0.000 1.107 37 S HN 1.057 9.210 8.310 -0.061 0.120 0.503 38 c N 5.921 124.434 118.600 -0.145 0.000 2.527 38 c HA 0.142 4.695 4.570 -0.264 -0.142 0.396 38 c C -0.218 173.803 174.090 -0.115 0.000 1.289 38 c CA 0.128 56.353 56.329 -0.174 0.000 2.047 38 c CB -0.063 42.365 42.510 -0.136 0.000 2.568 38 c HN 0.405 8.576 8.230 -0.098 0.000 0.573 39 Q N 5.291 125.020 119.800 -0.119 0.000 2.444 39 Q HA 0.220 4.526 4.340 -0.057 0.000 0.251 39 Q C -0.851 175.111 176.000 -0.063 0.000 0.939 39 Q CA -0.612 55.146 55.803 -0.075 0.000 0.740 39 Q CB 3.089 31.789 28.738 -0.065 0.000 1.308 39 Q HN 0.501 8.559 8.270 -0.159 0.116 0.461 40 E N 5.923 126.097 120.200 -0.044 0.000 2.570 40 E HA -0.361 3.968 4.350 -0.035 0.000 0.274 40 E C 0.548 177.135 176.600 -0.021 0.000 1.073 40 E CA 1.548 57.930 56.400 -0.029 0.000 1.005 40 E CB 0.519 30.211 29.700 -0.014 0.000 1.008 40 E HN 0.403 8.739 8.360 -0.040 0.000 0.460 41 T N 5.852 120.400 114.554 -0.009 0.000 4.750 41 T HA -0.187 4.162 4.350 -0.003 0.000 0.216 41 T C -0.983 173.727 174.700 0.017 0.000 0.791 41 T CA 1.046 63.149 62.100 0.005 0.000 1.057 41 T CB -2.439 66.440 68.868 0.018 0.000 1.433 41 T HN 0.288 8.523 8.240 -0.008 0.000 1.019 42 A N 4.843 127.668 122.820 0.009 0.000 2.286 42 A HA 0.120 4.452 4.320 0.019 0.000 0.286 42 A C 0.027 177.625 177.584 0.023 0.000 1.097 42 A CA -0.679 51.367 52.037 0.015 0.000 0.821 42 A CB 1.078 20.082 19.000 0.007 0.000 1.076 42 A HN 0.267 8.344 8.150 -0.001 0.072 0.490 43 V N -2.180 117.749 119.914 0.026 0.000 4.052 43 V HA -0.152 3.994 4.120 0.043 0.000 0.299 43 V C -0.414 175.698 176.094 0.030 0.000 1.079 43 V CA 0.212 62.531 62.300 0.031 0.000 1.167 43 V CB 0.018 31.853 31.823 0.020 0.000 1.153 43 V HN -0.120 8.084 8.190 0.023 0.000 0.479 44 T N 0.297 114.872 114.554 0.034 0.000 2.912 44 T HA 0.195 4.569 4.350 0.040 0.000 0.280 44 T C -0.242 174.488 174.700 0.049 0.000 0.989 44 T CA -0.752 61.374 62.100 0.043 0.000 0.995 44 T CB 1.155 70.056 68.868 0.056 0.000 1.077 44 T HN 0.253 8.512 8.240 0.032 0.000 0.531 45 Q N 4.019 123.863 119.800 0.073 0.000 2.912 45 Q HA -0.100 4.284 4.340 0.073 0.000 0.231 45 Q C 0.125 176.214 176.000 0.149 0.000 1.304 45 Q CA 0.144 56.007 55.803 0.100 0.000 0.894 45 Q CB -0.765 28.039 28.738 0.110 0.000 1.757 45 Q HN 0.463 8.777 8.270 0.074 0.000 0.521 46 T N 1.657 116.250 114.554 0.065 0.000 2.716 46 T HA -0.032 4.445 4.350 -0.104 -0.190 0.335 46 T C -0.147 174.611 174.700 0.096 0.000 1.081 46 T CA 0.525 62.616 62.100 -0.015 0.000 1.073 46 T CB 0.716 69.545 68.868 -0.065 0.000 0.993 46 T HN 0.297 8.510 8.240 0.039 0.051 0.547 47 Y N -4.883 115.428 120.300 0.018 0.000 2.598 47 Y HA 0.064 4.608 4.550 -0.011 0.000 0.333 47 Y C -1.624 174.258 175.900 -0.029 0.000 1.196 47 Y CA -0.780 57.333 58.100 0.023 0.000 1.145 47 Y CB 0.862 39.368 38.460 0.078 0.000 1.349 47 Y HN 0.564 8.542 8.280 -0.376 0.077 0.469 48 G N 0.124 109.036 108.800 0.186 0.000 2.633 48 G HA2 -0.502 3.753 3.960 0.492 0.000 0.263 48 G HA3 -0.502 3.529 3.960 0.119 0.000 0.263 48 G C -0.488 174.010 174.900 -0.670 0.000 1.310 48 G CA 0.132 45.262 45.100 0.051 0.000 0.914 48 G HN 0.144 8.561 8.290 0.213 0.000 0.569 49 G N -3.365 104.942 108.800 -0.821 0.000 2.728 49 G HA2 -0.339 2.998 3.960 -1.038 0.000 0.294 49 G HA3 -0.339 3.523 3.960 -0.163 0.000 0.294 49 G C -0.837 173.847 174.900 -0.359 0.000 1.342 49 G CA -0.442 44.207 45.100 -0.752 0.000 0.866 49 G HN -0.053 8.245 8.290 0.014 0.000 0.534 50 N N -0.579 117.761 118.700 -0.600 0.000 2.410 50 N HA -0.025 4.561 4.740 -0.257 0.000 0.231 50 N C -0.910 174.372 175.510 -0.380 0.000 1.172 50 N CA 0.636 53.415 53.050 -0.452 0.000 0.849 50 N CB -0.553 37.612 38.487 -0.537 0.000 1.116 50 N HN 0.224 7.914 8.380 -1.151 0.000 0.485 51 S N -2.037 113.466 115.700 -0.329 0.000 2.993 51 S HA 0.076 4.432 4.470 -0.189 0.000 0.257 51 S C -0.676 173.828 174.600 -0.159 0.000 0.997 51 S CA -0.894 57.170 58.200 -0.226 0.000 1.191 51 S CB 1.020 64.084 63.200 -0.227 0.000 1.143 51 S HN -0.373 7.609 8.310 -0.352 0.117 0.655 52 N N 1.068 119.679 118.700 -0.149 0.000 2.776 52 N HA -0.313 4.389 4.740 -0.065 0.000 0.249 52 N C -0.141 175.323 175.510 -0.076 0.000 1.111 52 N CA 1.125 54.123 53.050 -0.086 0.000 0.711 52 N CB -0.910 37.541 38.487 -0.059 0.000 1.065 52 N HN -0.451 7.823 8.380 -0.176 0.000 0.556 53 G N -3.804 104.914 108.800 -0.137 0.000 2.187 53 G HA2 -0.506 3.459 3.960 -0.008 0.000 0.261 53 G HA3 -0.506 3.411 3.960 -0.212 -0.084 0.261 53 G C -0.430 174.430 174.900 -0.068 0.000 1.000 53 G CA 0.744 45.780 45.100 -0.106 0.000 0.718 53 G HN 0.069 8.156 8.290 -0.220 0.071 0.519 54 E N 0.972 121.123 120.200 -0.081 0.000 2.718 54 E HA -0.099 4.231 4.350 -0.032 0.000 0.263 54 E C -2.323 174.244 176.600 -0.055 0.000 1.434 54 E CA 0.190 56.557 56.400 -0.055 0.000 1.106 54 E CB 0.430 30.094 29.700 -0.059 0.000 1.029 54 E HN -0.678 7.440 8.360 -0.105 0.179 0.631 55 P HA 0.020 4.426 4.420 -0.025 0.000 0.274 55 P C -0.653 176.620 177.300 -0.044 0.000 1.237 55 P CA -0.284 62.798 63.100 -0.030 0.000 0.793 55 P CB 0.816 32.507 31.700 -0.016 0.000 0.977 56 c N -0.505 118.071 118.600 -0.041 0.000 2.590 56 c HA -0.007 4.573 4.570 -0.086 -0.062 0.354 56 c C -0.092 173.981 174.090 -0.027 0.000 1.622 56 c CA -1.387 54.906 56.329 -0.060 0.000 2.050 56 c CB 1.115 43.583 42.510 -0.071 0.000 1.960 56 c HN -0.006 8.208 8.230 -0.026 0.000 0.550 57 V N 0.795 120.697 119.914 -0.020 0.000 2.850 57 V HA 0.199 4.334 4.120 0.024 0.000 0.284 57 V C -1.934 174.207 176.094 0.078 0.000 0.940 57 V CA -0.211 62.103 62.300 0.024 0.000 1.131 57 V CB -0.249 31.587 31.823 0.021 0.000 1.024 57 V HN 1.105 9.179 8.190 -0.064 0.078 0.513 58 L N -0.061 121.228 121.223 0.109 0.000 2.440 58 L HA 0.677 5.214 4.340 0.245 -0.051 0.262 58 L C -1.002 175.872 176.870 0.006 0.000 1.072 58 L CA -3.108 51.826 54.840 0.157 0.000 0.798 58 L CB -0.796 41.412 42.059 0.249 0.000 1.307 58 L HN -0.390 7.891 8.230 0.085 0.000 0.475 59 P HA -0.016 4.380 4.420 -0.236 -0.117 0.268 59 P C -1.813 175.502 177.300 0.025 0.000 1.205 59 P CA 0.298 63.246 63.100 -0.253 0.000 0.771 59 P CB 0.522 31.806 31.700 -0.692 0.000 0.858 60 F N 0.950 120.881 119.950 -0.032 0.000 2.579 60 F HA 0.546 5.128 4.527 0.092 0.000 0.325 60 F C -1.232 174.701 175.800 0.221 0.000 1.162 60 F CA -2.112 55.938 58.000 0.084 0.000 0.946 60 F CB 2.316 41.355 39.000 0.065 0.000 1.211 60 F HN 0.673 8.899 8.300 -0.123 0.000 0.447 61 T N 4.068 118.722 114.554 0.167 0.000 2.904 61 T HA 0.236 4.787 4.350 0.045 -0.174 0.290 61 T C -1.561 173.443 174.700 0.506 0.000 1.018 61 T CA -1.083 61.131 62.100 0.189 0.000 1.075 61 T CB 1.208 70.147 68.868 0.117 0.000 0.986 61 T HN 0.243 8.621 8.240 0.230 0.000 0.523 62 Y N 5.122 125.720 120.300 0.496 0.000 2.376 62 Y HA 0.124 4.969 4.550 0.492 0.000 0.321 62 Y C -1.444 174.749 175.900 0.489 0.000 1.189 62 Y CA 0.187 58.602 58.100 0.526 0.000 1.069 62 Y CB 3.265 41.947 38.460 0.369 0.000 1.292 62 Y HN 0.614 9.155 8.280 0.607 0.103 0.430 63 N N 6.270 124.771 118.700 -0.332 0.000 2.967 63 N HA -0.312 4.225 4.740 -0.337 0.000 0.218 63 N C -0.523 174.964 175.510 -0.039 0.000 0.870 63 N CA 1.139 54.025 53.050 -0.274 0.000 1.030 63 N CB -0.665 37.700 38.487 -0.202 0.000 1.027 63 N HN 0.689 8.880 8.380 -0.315 0.000 0.603 64 G N -4.580 104.235 108.800 0.025 0.000 2.273 64 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.162 64 G HA3 -0.332 3.631 3.960 0.005 0.000 0.162 64 G C -1.622 173.244 174.900 -0.057 0.000 1.006 64 G CA -0.414 44.684 45.100 -0.004 0.000 0.704 64 G HN -0.114 8.112 8.290 0.090 0.118 0.487 65 R N 0.535 120.966 120.500 -0.116 0.000 2.778 65 R HA 0.384 4.552 4.340 -0.287 0.000 0.277 65 R C -1.633 174.288 176.300 -0.632 0.000 0.977 65 R CA -2.091 53.761 56.100 -0.413 0.000 0.950 65 R CB 2.409 32.342 30.300 -0.612 0.000 1.165 65 R HN -0.637 7.540 8.270 0.020 0.105 0.474 66 T N 4.985 119.203 114.554 -0.560 0.000 2.762 66 T HA 0.175 4.330 4.350 -0.325 0.000 0.303 66 T C -0.736 173.649 174.700 -0.524 0.000 0.977 66 T CA -0.199 61.653 62.100 -0.413 0.000 0.961 66 T CB -0.330 68.450 68.868 -0.146 0.000 0.944 66 T HN 0.205 8.182 8.240 -0.438 0.000 0.481 67 F N 6.046 125.737 119.950 -0.431 0.000 2.411 67 F HA 0.078 4.478 4.527 -0.211 0.000 0.350 67 F C -0.429 175.167 175.800 -0.340 0.000 1.114 67 F CA -0.716 56.994 58.000 -0.483 0.000 1.135 67 F CB 0.584 38.989 39.000 -0.990 0.000 1.120 67 F HN -0.134 7.908 8.300 -0.430 0.000 0.495 68 Y N 2.459 122.710 120.300 -0.081 0.000 2.490 68 Y HA -0.089 4.468 4.550 0.011 0.000 0.285 68 Y C -0.749 175.193 175.900 0.070 0.000 1.117 68 Y CA 1.960 60.058 58.100 -0.003 0.000 1.262 68 Y CB 0.582 39.035 38.460 -0.012 0.000 1.043 68 Y HN 0.504 8.975 8.280 0.319 0.000 0.553 69 S N -3.584 112.244 115.700 0.213 0.000 2.971 69 S HA 0.136 4.720 4.470 0.190 0.000 0.320 69 S C -1.204 173.490 174.600 0.157 0.000 1.111 69 S CA -1.397 56.911 58.200 0.180 0.000 0.870 69 S CB 2.493 65.780 63.200 0.146 0.000 1.331 69 S HN -0.678 7.744 8.310 0.187 0.000 0.635 70 c N 0.893 119.538 118.600 0.076 0.000 2.689 70 c HA 0.023 4.676 4.570 -0.115 -0.152 0.409 70 c C 0.054 174.018 174.090 -0.210 0.000 1.293 70 c CA 0.998 57.289 56.329 -0.064 0.000 2.136 70 c CB -0.182 42.324 42.510 -0.007 0.000 2.719 70 c HN 0.333 8.622 8.230 0.097 0.000 0.644 71 T N 0.101 114.333 114.554 -0.536 0.000 2.942 71 T HA 0.223 4.350 4.350 -0.372 0.000 0.327 71 T C -0.488 173.802 174.700 -0.684 0.000 1.360 71 T CA -0.446 61.297 62.100 -0.595 0.000 1.055 71 T CB 2.414 70.848 68.868 -0.723 0.000 1.261 71 T HN 0.553 8.349 8.240 -0.739 0.000 0.485 72 T N 2.016 116.404 114.554 -0.277 0.000 3.194 72 T HA -0.043 4.379 4.350 0.121 0.000 0.251 72 T C -0.214 174.577 174.700 0.152 0.000 1.132 72 T CA -0.390 61.705 62.100 -0.009 0.000 1.028 72 T CB -0.408 68.457 68.868 -0.006 0.000 0.976 72 T HN 0.331 8.427 8.240 -0.240 0.000 0.535 73 E N 3.598 123.819 120.200 0.035 0.000 2.752 73 E HA -0.283 4.180 4.350 0.187 0.000 0.241 73 E C 1.269 178.089 176.600 0.366 0.000 1.016 73 E CA 1.555 58.069 56.400 0.191 0.000 0.952 73 E CB -1.012 28.677 29.700 -0.017 0.000 0.921 73 E HN -0.965 7.105 8.360 -0.313 0.103 0.515 74 G N 3.283 112.222 108.800 0.231 0.000 2.212 74 G HA2 -0.493 3.526 3.960 0.099 0.000 0.266 74 G HA3 -0.493 3.536 3.960 0.115 0.000 0.266 74 G C -0.384 174.490 174.900 -0.044 0.000 0.978 74 G CA 0.549 45.711 45.100 0.105 0.000 0.632 74 G HN 0.502 8.915 8.290 0.206 0.000 0.537 75 R N 0.954 121.469 120.500 0.025 0.000 2.316 75 R HA -0.095 4.117 4.340 -0.213 0.000 0.314 75 R C -0.076 176.179 176.300 -0.074 0.000 1.069 75 R CA -0.538 55.524 56.100 -0.063 0.000 0.959 75 R CB -0.505 29.849 30.300 0.091 0.000 0.987 75 R HN 0.260 8.401 8.270 0.181 0.238 0.446 76 Q N 4.468 124.191 119.800 -0.128 0.000 2.179 76 Q HA 0.151 4.445 4.340 -0.077 0.000 0.213 76 Q C -0.385 175.526 176.000 -0.148 0.000 0.833 76 Q CA 0.236 55.974 55.803 -0.108 0.000 0.990 76 Q CB 0.252 28.938 28.738 -0.088 0.000 1.132 76 Q HN 0.458 8.621 8.270 -0.177 0.000 0.493 77 D N -1.944 118.324 120.400 -0.219 0.000 2.417 77 D HA 0.030 4.524 4.640 -0.243 0.000 0.207 77 D C 0.973 177.026 176.300 -0.412 0.000 1.075 77 D CA -0.275 53.536 54.000 -0.316 0.000 0.851 77 D CB 0.572 41.123 40.800 -0.415 0.000 0.976 77 D HN -0.012 8.156 8.370 -0.220 0.070 0.505 78 G N 0.602 109.238 108.800 -0.274 0.000 2.784 78 G HA2 -0.324 3.504 3.960 -0.220 0.000 0.204 78 G HA3 -0.324 3.584 3.960 -0.087 0.000 0.204 78 G C -0.548 174.317 174.900 -0.059 0.000 1.300 78 G CA -0.100 44.891 45.100 -0.181 0.000 0.863 78 G HN 0.177 8.349 8.290 -0.195 0.000 0.541 79 H N 2.035 121.138 119.070 0.055 0.000 2.711 79 H HA 0.033 4.677 4.556 0.147 0.000 0.381 79 H C -0.288 175.100 175.328 0.100 0.000 1.535 79 H CA -0.068 56.054 56.048 0.123 0.000 1.470 79 H CB 0.485 30.392 29.762 0.242 0.000 1.551 79 H HN -0.319 7.350 8.280 -0.923 0.057 0.613 80 L N -2.850 118.531 121.223 0.263 0.000 2.491 80 L HA -0.007 4.418 4.340 0.142 0.000 0.264 80 L C -1.139 175.874 176.870 0.238 0.000 1.053 80 L CA -0.461 54.468 54.840 0.148 0.000 0.858 80 L CB 2.653 44.735 42.059 0.039 0.000 1.519 80 L HN -0.327 8.091 8.230 0.312 0.000 0.508 81 W N -6.440 114.815 121.300 -0.075 0.000 3.248 81 W HA 0.678 5.434 4.660 -0.062 -0.133 0.311 81 W C -2.716 173.686 176.519 -0.195 0.000 1.258 81 W CA -1.829 55.447 57.345 -0.115 0.000 1.191 81 W CB 1.851 31.202 29.460 -0.182 0.000 1.389 81 W HN -0.172 7.851 8.180 -0.394 -0.079 0.561 82 c N -1.128 117.402 118.600 -0.117 0.000 2.783 82 c HA 0.572 4.588 4.570 -0.923 0.000 0.312 82 c C -0.548 173.198 174.090 -0.574 0.000 1.182 82 c CA -2.196 53.828 56.329 -0.509 0.000 1.432 82 c CB 3.611 45.986 42.510 -0.225 0.000 1.933 82 c HN 0.820 8.969 8.230 0.056 0.115 0.473 83 S N 1.107 115.979 115.700 -1.380 0.000 2.537 83 S HA -0.138 4.380 4.470 -0.221 -0.181 0.286 83 S C 1.103 175.564 174.600 -0.232 0.000 1.299 83 S CA 0.092 57.909 58.200 -0.640 0.000 1.067 83 S CB 0.550 63.362 63.200 -0.648 0.000 0.864 83 S HN 0.309 6.746 8.310 -3.123 0.000 0.494 84 T N 1.125 115.638 114.554 -0.068 0.000 3.287 84 T HA 0.157 4.573 4.350 -0.071 -0.109 0.253 84 T C -0.711 173.978 174.700 -0.020 0.000 0.975 84 T CA -0.902 61.163 62.100 -0.059 0.000 0.912 84 T CB -0.033 68.784 68.868 -0.086 0.000 1.071 84 T HN 0.057 8.235 8.240 0.006 0.066 0.578 85 T N -4.634 109.931 114.554 0.019 0.000 3.486 85 T HA 0.142 4.507 4.350 0.025 0.000 0.375 85 T C 0.527 175.283 174.700 0.094 0.000 1.459 85 T CA -1.407 60.719 62.100 0.044 0.000 1.151 85 T CB 2.160 71.049 68.868 0.035 0.000 1.336 85 T HN -0.719 7.427 8.240 0.018 0.105 0.477 86 S N 5.649 121.395 115.700 0.077 0.000 2.390 86 S HA -0.398 4.296 4.470 0.105 -0.161 0.234 86 S C 0.492 175.178 174.600 0.143 0.000 1.063 86 S CA 2.996 61.254 58.200 0.097 0.000 1.108 86 S CB 0.221 63.457 63.200 0.060 0.000 0.975 86 S HN 0.480 8.820 8.310 0.051 0.000 0.442 87 N N 1.039 119.811 118.700 0.119 0.000 3.034 87 N HA 0.069 4.908 4.740 0.164 0.000 0.265 87 N C -0.592 175.018 175.510 0.165 0.000 1.166 87 N CA -1.336 51.795 53.050 0.134 0.000 1.081 87 N CB -1.447 37.084 38.487 0.072 0.000 1.378 87 N HN -0.075 8.358 8.380 0.085 -0.003 0.520 88 Y N 5.488 125.880 120.300 0.154 0.000 1.979 88 Y HA -0.531 4.087 4.550 0.113 0.000 0.262 88 Y C 1.067 177.065 175.900 0.162 0.000 1.142 88 Y CA 3.802 62.008 58.100 0.178 0.000 1.096 88 Y CB 0.151 38.810 38.460 0.332 0.000 0.958 88 Y HN -0.675 7.816 8.280 0.415 0.039 0.484 89 E N -3.548 116.522 120.200 -0.217 0.000 2.301 89 E HA -0.444 3.496 4.350 -0.684 0.000 0.202 89 E C 1.632 178.122 176.600 -0.183 0.000 1.017 89 E CA 2.450 58.660 56.400 -0.318 0.000 0.831 89 E CB -0.856 28.846 29.700 0.004 0.000 0.742 89 E HN 0.288 8.839 8.360 0.319 0.000 0.491 90 Q N -0.813 118.940 119.800 -0.078 0.000 1.965 90 Q HA -0.173 4.143 4.340 -0.040 0.000 0.200 90 Q C 1.246 177.202 176.000 -0.074 0.000 0.981 90 Q CA 2.421 58.196 55.803 -0.046 0.000 0.834 90 Q CB 0.567 29.304 28.738 -0.000 0.000 0.900 90 Q HN -0.573 7.515 8.270 -0.015 0.172 0.426 91 D N -3.651 116.706 120.400 -0.072 0.000 2.349 91 D HA 0.113 4.712 4.640 -0.070 0.000 0.214 91 D C -0.491 175.736 176.300 -0.121 0.000 1.063 91 D CA 0.374 54.328 54.000 -0.076 0.000 0.847 91 D CB 0.280 41.052 40.800 -0.045 0.000 0.933 91 D HN -0.471 7.872 8.370 -0.045 0.000 0.513 92 Q N -1.796 117.872 119.800 -0.219 0.000 2.408 92 Q HA -0.445 3.528 4.340 -0.680 -0.042 0.290 92 Q C -1.577 174.359 176.000 -0.108 0.000 1.221 92 Q CA 1.225 56.852 55.803 -0.294 0.000 0.895 92 Q CB -1.585 27.038 28.738 -0.192 0.000 1.241 92 Q HN 0.281 8.150 8.270 -0.258 0.247 0.494 93 K N -2.855 117.527 120.400 -0.030 0.000 2.098 93 K HA 0.190 4.334 4.320 -0.293 0.000 0.258 93 K C -0.859 175.794 176.600 0.088 0.000 0.973 93 K CA -1.647 54.583 56.287 -0.094 0.000 0.898 93 K CB 0.858 33.304 32.500 -0.090 0.000 1.057 93 K HN -0.730 7.495 8.250 -0.009 0.019 0.447 94 Y N -2.456 117.837 120.300 -0.011 0.000 2.895 94 Y HA 0.528 5.257 4.550 -0.100 -0.239 0.339 94 Y C -1.640 174.142 175.900 -0.198 0.000 1.363 94 Y CA -1.673 56.390 58.100 -0.061 0.000 1.085 94 Y CB 2.650 41.134 38.460 0.040 0.000 1.500 94 Y HN -0.071 7.880 8.280 -0.548 0.000 0.442 95 S N -1.295 114.519 115.700 0.189 0.000 2.560 95 S HA 0.270 4.462 4.470 -0.463 0.000 0.283 95 S C -1.449 173.059 174.600 -0.153 0.000 1.141 95 S CA 0.158 58.248 58.200 -0.184 0.000 0.902 95 S CB 3.312 66.391 63.200 -0.202 0.000 1.104 95 S HN -0.026 8.449 8.310 0.276 0.000 0.454 96 F N 2.172 122.021 119.950 -0.168 0.000 2.459 96 F HA 0.452 5.105 4.527 -0.161 -0.223 0.346 96 F C 0.465 175.767 175.800 -0.829 0.000 1.128 96 F CA -1.977 55.739 58.000 -0.473 0.000 1.268 96 F CB 0.055 38.669 39.000 -0.642 0.000 1.161 96 F HN -0.293 7.205 8.300 -1.337 0.000 0.583 97 c N -2.404 116.025 118.600 -0.285 0.000 2.871 97 c HA 0.442 4.937 4.570 -0.126 0.000 0.351 97 c C -0.572 173.653 174.090 0.225 0.000 1.338 97 c CA -2.016 54.263 56.329 -0.083 0.000 1.686 97 c CB 3.352 45.877 42.510 0.027 0.000 2.135 97 c HN -0.002 8.078 8.230 -0.039 0.127 0.476 98 T N -1.297 113.425 114.554 0.281 0.000 2.758 98 T HA 0.087 4.627 4.350 0.316 0.000 0.285 98 T C -0.183 174.619 174.700 0.169 0.000 0.981 98 T CA -1.103 61.154 62.100 0.262 0.000 0.965 98 T CB 0.953 69.937 68.868 0.193 0.000 0.927 98 T HN 0.147 8.511 8.240 0.206 0.000 0.448 99 D N 4.282 124.800 120.400 0.196 0.000 2.755 99 D HA -0.484 4.346 4.640 0.318 0.000 0.228 99 D C -0.650 175.663 176.300 0.021 0.000 1.172 99 D CA 1.228 55.337 54.000 0.183 0.000 0.630 99 D CB -1.934 38.910 40.800 0.073 0.000 1.040 99 D HN 0.705 9.213 8.370 0.230 0.000 0.418 100 H N -7.347 111.765 119.070 0.070 0.000 2.458 100 H HA -0.517 4.059 4.556 0.034 0.000 0.322 100 H C -0.588 174.770 175.328 0.049 0.000 1.038 100 H CA 0.235 56.307 56.048 0.040 0.000 1.120 100 H CB -2.291 27.477 29.762 0.011 0.000 1.489 100 H HN -0.023 8.403 8.280 0.281 0.023 0.399 101 T N -2.223 112.271 114.554 -0.100 0.000 3.453 101 T HA -0.525 3.791 4.350 -0.056 0.000 0.390 101 T C 0.288 174.874 174.700 -0.190 0.000 0.768 101 T CA 1.555 63.599 62.100 -0.093 0.000 1.922 101 T CB -1.164 67.700 68.868 -0.008 0.000 1.745 101 T HN 0.243 8.366 8.240 -0.009 0.112 0.649 102 V N 0.118 119.751 119.914 -0.469 0.000 2.992 102 V HA -0.400 3.476 4.120 -0.407 0.000 0.294 102 V C -0.747 175.301 176.094 -0.077 0.000 1.254 102 V CA 2.689 64.757 62.300 -0.388 0.000 1.359 102 V CB 0.569 32.176 31.823 -0.359 0.000 0.914 102 V HN -0.092 7.704 8.190 -0.645 0.008 0.519 103 L N 2.605 123.831 121.223 0.005 0.000 2.611 103 L HA 0.187 4.581 4.340 0.089 0.000 0.263 103 L C -1.143 175.785 176.870 0.097 0.000 0.969 103 L CA -0.505 54.372 54.840 0.062 0.000 0.894 103 L CB 1.701 43.780 42.059 0.033 0.000 1.229 103 L HN -0.231 8.002 8.230 0.005 0.000 0.416 104 V N 4.530 124.547 119.914 0.172 0.000 2.427 104 V HA 0.118 4.317 4.120 0.131 0.000 0.286 104 V C -1.257 174.920 176.094 0.139 0.000 1.034 104 V CA -1.215 61.200 62.300 0.192 0.000 0.893 104 V CB 2.260 34.332 31.823 0.416 0.000 0.982 104 V HN 0.027 8.344 8.190 0.211 0.000 0.452 105 Q N 7.270 127.135 119.800 0.107 0.000 2.655 105 Q HA 0.171 4.561 4.340 0.082 0.000 0.228 105 Q C -0.715 175.343 176.000 0.098 0.000 1.186 105 Q CA -1.357 54.498 55.803 0.088 0.000 1.004 105 Q CB -0.300 28.480 28.738 0.070 0.000 1.242 105 Q HN 0.401 8.730 8.270 0.099 0.000 0.558 106 T N -0.173 114.438 114.554 0.096 0.000 2.816 106 T HA 0.502 5.085 4.350 0.126 -0.157 0.282 106 T C -0.758 173.983 174.700 0.068 0.000 0.993 106 T CA -1.656 60.498 62.100 0.091 0.000 0.994 106 T CB 1.716 70.615 68.868 0.053 0.000 1.025 106 T HN -0.129 8.250 8.240 0.088 -0.086 0.529 107 R N -2.331 118.207 120.500 0.063 0.000 2.647 107 R HA 0.232 4.675 4.340 -0.011 -0.109 0.260 107 R C -1.299 175.010 176.300 0.015 0.000 1.154 107 R CA -0.432 55.690 56.100 0.037 0.000 1.029 107 R CB 3.063 33.419 30.300 0.093 0.000 1.262 107 R HN 0.518 8.810 8.270 0.103 0.039 0.437 108 G N 3.108 111.791 108.800 -0.196 0.000 2.423 108 G HA2 -0.190 3.703 3.960 -0.112 0.000 0.684 108 G HA3 -0.190 3.680 3.960 -0.150 0.000 0.684 108 G C -1.490 172.796 174.900 -1.023 0.000 1.309 108 G CA -0.341 44.543 45.100 -0.360 0.000 0.950 108 G HN 0.061 8.305 8.290 -0.201 -0.074 0.587 109 G N -0.100 108.077 108.800 -1.038 0.000 3.487 109 G HA2 -0.499 1.214 3.960 -3.745 0.000 0.295 109 G HA3 -0.499 2.982 3.960 -0.798 0.000 0.295 109 G C -0.435 173.838 174.900 -1.045 0.000 1.454 109 G CA 2.008 46.083 45.100 -1.709 0.000 1.039 109 G HN 0.141 8.144 8.290 -0.478 0.000 0.624 110 N N 1.898 119.938 118.700 -1.099 0.000 2.193 110 N HA 0.282 4.796 4.740 -0.378 0.000 0.236 110 N C -1.731 173.550 175.510 -0.381 0.000 1.347 110 N CA 0.193 52.944 53.050 -0.499 0.000 0.812 110 N CB 2.620 40.954 38.487 -0.255 0.000 1.297 110 N HN -0.206 7.270 8.380 -1.507 0.000 0.499 111 S N -0.896 114.543 115.700 -0.435 0.000 2.526 111 S HA 0.022 4.392 4.470 -0.167 0.000 0.220 111 S C -1.358 173.131 174.600 -0.184 0.000 1.017 111 S CA 0.834 58.897 58.200 -0.228 0.000 0.930 111 S CB 1.346 64.446 63.200 -0.166 0.000 0.856 111 S HN -0.902 7.038 8.310 -0.616 0.000 0.497 112 N N 1.126 119.672 118.700 -0.257 0.000 2.560 112 N HA -0.202 4.431 4.740 -0.177 0.000 0.296 112 N C -0.825 174.676 175.510 -0.017 0.000 1.257 112 N CA 1.075 54.006 53.050 -0.199 0.000 0.717 112 N CB -0.696 37.601 38.487 -0.317 0.000 0.951 112 N HN -0.258 7.915 8.380 -0.345 0.000 0.542 113 G N -4.616 104.200 108.800 0.027 0.000 2.290 113 G HA2 -0.367 3.668 3.960 0.126 0.000 0.270 113 G HA3 -0.367 3.774 3.960 0.083 -0.132 0.270 113 G C -1.947 173.106 174.900 0.255 0.000 0.891 113 G CA 0.810 45.983 45.100 0.122 0.000 1.321 113 G HN 0.197 8.557 8.290 -0.037 -0.093 0.425 114 A N 0.676 123.600 122.820 0.173 0.000 2.350 114 A HA 0.158 4.419 4.320 -0.099 0.000 0.324 114 A C -1.551 176.060 177.584 0.044 0.000 1.118 114 A CA -1.899 50.198 52.037 0.101 0.000 0.783 114 A CB 3.036 22.155 19.000 0.199 0.000 1.236 114 A HN -0.645 7.486 8.150 0.084 0.069 0.457 115 L N 3.782 125.020 121.223 0.025 0.000 2.583 115 L HA -0.065 4.464 4.340 0.068 -0.149 0.280 115 L C -0.408 176.507 176.870 0.075 0.000 1.261 115 L CA 0.170 55.043 54.840 0.056 0.000 1.164 115 L CB -1.434 40.648 42.059 0.037 0.000 1.402 115 L HN -0.332 7.885 8.230 -0.021 0.000 0.443 116 c N 7.139 125.779 118.600 0.066 0.000 2.378 116 c HA -0.316 4.223 4.570 -0.051 0.000 0.395 116 c C -1.003 173.111 174.090 0.040 0.000 1.476 116 c CA 1.042 57.369 56.329 -0.002 0.000 1.541 116 c CB 0.067 42.572 42.510 -0.008 0.000 2.524 116 c HN 0.001 8.347 8.230 0.073 -0.072 0.595 117 H N 7.580 126.564 119.070 -0.143 0.000 2.473 117 H HA 0.062 4.659 4.556 0.069 0.000 0.327 117 H C -2.253 172.976 175.328 -0.165 0.000 1.105 117 H CA -0.044 55.979 56.048 -0.042 0.000 1.280 117 H CB 2.092 31.865 29.762 0.018 0.000 1.450 117 H HN -0.245 8.024 8.280 -0.019 0.000 0.492 118 F N 3.244 122.881 119.950 -0.521 0.000 2.540 118 F HA 0.187 4.699 4.527 -0.026 0.000 0.317 118 F C -2.015 173.526 175.800 -0.433 0.000 1.104 118 F CA -3.243 54.589 58.000 -0.281 0.000 0.913 118 F CB 2.746 41.720 39.000 -0.043 0.000 1.170 118 F HN -0.025 8.088 8.300 -0.312 0.000 0.450 119 P HA 0.064 4.763 4.420 0.456 -0.005 0.277 119 P C -1.954 175.442 177.300 0.160 0.000 1.276 119 P CA -0.475 62.731 63.100 0.177 0.000 0.788 119 P CB 0.638 32.419 31.700 0.134 0.000 1.114 120 F N -4.774 115.217 119.950 0.068 0.000 2.573 120 F HA 0.330 5.091 4.527 0.239 -0.090 0.316 120 F C -2.233 173.724 175.800 0.262 0.000 1.148 120 F CA -1.877 56.210 58.000 0.145 0.000 0.940 120 F CB 2.916 41.911 39.000 -0.008 0.000 1.214 120 F HN 0.393 8.559 8.300 -0.016 0.124 0.448 121 L N 4.087 125.457 121.223 0.244 0.000 2.367 121 L HA 0.117 4.538 4.340 0.135 0.000 0.275 121 L C -2.329 174.763 176.870 0.370 0.000 1.129 121 L CA -0.592 54.376 54.840 0.213 0.000 0.839 121 L CB 0.804 42.973 42.059 0.185 0.000 1.133 121 L HN 0.809 9.058 8.230 0.319 0.173 0.453 122 Y N 7.878 128.335 120.300 0.262 0.000 2.326 122 Y HA 0.134 4.916 4.550 0.387 0.000 0.329 122 Y C -1.295 174.784 175.900 0.297 0.000 0.973 122 Y CA -1.238 57.072 58.100 0.349 0.000 1.162 122 Y CB 1.611 40.260 38.460 0.315 0.000 1.147 122 Y HN -0.300 8.138 8.280 0.455 0.115 0.456 123 N N 9.397 128.094 118.700 -0.005 0.000 2.696 123 N HA -0.425 4.280 4.740 -0.058 0.000 0.256 123 N C -1.269 174.353 175.510 0.188 0.000 1.031 123 N CA 0.862 53.954 53.050 0.069 0.000 0.730 123 N CB -1.413 37.202 38.487 0.213 0.000 0.894 123 N HN 0.691 8.930 8.380 -0.236 0.000 0.544 124 N N -9.064 109.715 118.700 0.131 0.000 2.661 124 N HA -0.427 4.371 4.740 0.096 0.000 0.249 124 N C -1.657 173.947 175.510 0.157 0.000 1.142 124 N CA 1.832 54.948 53.050 0.110 0.000 0.727 124 N CB -1.296 37.221 38.487 0.050 0.000 1.099 124 N HN 0.125 8.559 8.380 0.090 0.000 0.558 125 H N -0.390 118.768 119.070 0.147 0.000 2.530 125 H HA 0.122 4.687 4.556 0.015 0.000 0.246 125 H C -0.884 174.462 175.328 0.030 0.000 1.346 125 H CA -2.555 53.547 56.048 0.091 0.000 1.424 125 H CB 0.699 30.563 29.762 0.170 0.000 1.445 125 H HN -0.390 7.931 8.280 0.377 0.186 0.511 126 N N 5.782 124.568 118.700 0.143 0.000 2.098 126 N HA -0.338 4.431 4.740 0.048 0.000 0.268 126 N C -1.065 174.291 175.510 -0.257 0.000 1.238 126 N CA 2.198 55.249 53.050 0.001 0.000 0.822 126 N CB 0.332 38.821 38.487 0.004 0.000 1.063 126 N HN 0.337 8.807 8.380 0.149 0.000 0.471 127 Y N 1.593 121.678 120.300 -0.358 0.000 2.588 127 Y HA 0.108 4.439 4.550 -0.365 0.000 0.343 127 Y C -1.744 173.938 175.900 -0.363 0.000 1.065 127 Y CA -0.237 57.527 58.100 -0.561 0.000 1.038 127 Y CB 5.099 42.851 38.460 -1.180 0.000 1.297 127 Y HN -0.640 7.443 8.280 -0.181 0.088 0.467 128 T N -0.255 114.365 114.554 0.110 0.000 3.816 128 T HA 0.214 4.941 4.350 0.627 0.000 0.232 128 T C -2.021 172.909 174.700 0.382 0.000 1.125 128 T CA -0.875 61.435 62.100 0.350 0.000 1.609 128 T CB -0.557 68.409 68.868 0.163 0.000 0.805 128 T HN 0.427 8.744 8.240 0.129 0.000 0.647 129 D N -2.179 118.665 120.400 0.740 0.000 2.720 129 D HA -0.046 4.596 4.640 0.003 0.000 0.230 129 D C -1.829 174.792 176.300 0.536 0.000 1.057 129 D CA -0.467 53.776 54.000 0.404 0.000 0.793 129 D CB 0.657 41.533 40.800 0.126 0.000 2.805 129 D HN -0.859 8.212 8.370 1.169 0.000 0.464 130 c N 0.208 119.010 118.600 0.337 0.000 2.637 130 c HA -0.212 4.451 4.570 0.066 -0.053 0.403 130 c C 0.808 174.806 174.090 -0.153 0.000 1.361 130 c CA 0.026 56.422 56.329 0.113 0.000 1.339 130 c CB -2.921 39.656 42.510 0.112 0.000 2.293 130 c HN 0.337 8.671 8.230 0.174 0.000 0.620 131 T N 4.637 118.956 114.554 -0.391 0.000 2.898 131 T HA -0.018 4.131 4.350 -0.334 0.000 0.301 131 T C -0.261 173.912 174.700 -0.878 0.000 1.049 131 T CA -0.680 61.054 62.100 -0.610 0.000 1.095 131 T CB 1.548 69.860 68.868 -0.926 0.000 0.976 131 T HN 0.002 8.074 8.240 -0.273 0.004 0.539 132 S N 6.160 121.599 115.700 -0.435 0.000 2.560 132 S HA 0.142 4.563 4.470 -0.081 0.000 0.227 132 S C -1.048 173.563 174.600 0.018 0.000 1.280 132 S CA -0.359 57.760 58.200 -0.135 0.000 1.260 132 S CB -0.110 63.086 63.200 -0.005 0.000 1.002 132 S HN 0.230 8.351 8.310 -0.316 0.000 0.509 133 E N 2.690 122.893 120.200 0.006 0.000 2.105 133 E HA -0.050 4.310 4.350 0.016 0.000 0.285 133 E C 0.744 177.549 176.600 0.341 0.000 1.055 133 E CA 0.401 56.856 56.400 0.092 0.000 0.843 133 E CB -0.563 28.992 29.700 -0.241 0.000 1.067 133 E HN -0.429 7.682 8.360 -0.309 0.064 0.398 134 G N 5.286 114.202 108.800 0.193 0.000 2.194 134 G HA2 -0.378 3.651 3.960 0.114 0.000 0.236 134 G HA3 -0.378 3.645 3.960 0.104 0.000 0.236 134 G C -0.946 174.013 174.900 0.100 0.000 0.987 134 G CA 0.103 45.282 45.100 0.131 0.000 0.635 134 G HN 0.416 8.786 8.290 0.134 0.000 0.520 135 R N 0.874 121.473 120.500 0.165 0.000 2.589 135 R HA 0.204 4.603 4.340 0.099 0.000 0.293 135 R C -1.050 175.314 176.300 0.107 0.000 0.963 135 R CA -0.791 55.397 56.100 0.146 0.000 0.905 135 R CB 1.107 31.559 30.300 0.253 0.000 1.144 135 R HN -0.685 7.646 8.270 0.230 0.076 0.459 136 R N -0.246 120.298 120.500 0.074 0.000 2.543 136 R HA 0.172 4.543 4.340 0.052 0.000 0.323 136 R C -1.450 174.873 176.300 0.038 0.000 1.002 136 R CA -0.514 55.616 56.100 0.051 0.000 1.106 136 R CB 1.128 31.451 30.300 0.038 0.000 1.280 136 R HN 0.239 8.550 8.270 0.069 0.000 0.549 137 D N -1.436 118.990 120.400 0.043 0.000 2.505 137 D HA 0.076 4.722 4.640 0.011 0.000 0.249 137 D C -1.032 175.279 176.300 0.018 0.000 1.082 137 D CA -1.401 52.609 54.000 0.017 0.000 0.839 137 D CB 0.597 41.393 40.800 -0.005 0.000 1.317 137 D HN -0.477 7.869 8.370 0.065 0.063 0.497 138 N N 1.711 120.414 118.700 0.006 0.000 2.278 138 N HA -0.266 4.487 4.740 0.021 0.000 0.287 138 N C -0.639 174.868 175.510 -0.006 0.000 1.374 138 N CA 1.595 54.648 53.050 0.006 0.000 1.007 138 N CB -0.039 38.445 38.487 -0.005 0.000 1.428 138 N HN 0.338 8.718 8.380 0.001 0.000 0.489 139 M N 3.279 122.901 119.600 0.038 0.000 5.318 139 M HA 0.049 4.532 4.480 0.006 0.000 0.624 139 M C -2.350 174.088 176.300 0.230 0.000 2.360 139 M CA -0.374 54.952 55.300 0.043 0.000 0.348 139 M CB 0.470 32.989 32.600 -0.135 0.000 1.458 139 M HN -0.405 7.929 8.290 0.072 0.000 0.671 140 K N 1.195 121.695 120.400 0.167 0.000 2.600 140 K HA -0.256 4.124 4.320 0.101 0.000 0.280 140 K C -1.270 175.521 176.600 0.318 0.000 0.971 140 K CA 1.013 57.394 56.287 0.155 0.000 1.053 140 K CB -0.189 32.350 32.500 0.066 0.000 0.856 140 K HN -0.177 8.132 8.250 0.098 0.000 0.495 141 W N -2.500 118.876 121.300 0.127 0.000 3.062 141 W HA 0.641 5.446 4.660 0.121 -0.072 0.336 141 W C -1.641 174.820 176.519 -0.096 0.000 1.224 141 W CA -1.977 55.417 57.345 0.081 0.000 1.159 141 W CB 2.616 32.159 29.460 0.138 0.000 1.454 141 W HN -0.191 7.861 8.180 -0.212 0.000 0.569 142 c N -4.888 113.696 118.600 -0.027 0.000 3.336 142 c HA 0.508 4.137 4.570 -1.568 0.000 0.352 142 c C -1.534 172.018 174.090 -0.898 0.000 1.567 142 c CA -2.548 53.178 56.329 -1.006 0.000 1.328 142 c CB 2.999 44.915 42.510 -0.989 0.000 1.922 142 c HN 0.355 8.725 8.230 0.234 0.000 0.439 143 G N -2.107 105.556 108.800 -1.895 0.000 2.372 143 G HA2 0.269 4.200 3.960 -0.049 0.000 0.283 143 G HA3 0.269 4.074 3.960 -0.259 0.000 0.283 143 G C 0.521 175.251 174.900 -0.283 0.000 1.177 143 G CA -0.612 44.168 45.100 -0.533 0.000 0.842 143 G HN 0.332 5.950 8.290 -4.453 0.000 0.503 144 T N -0.731 113.800 114.554 -0.038 0.000 3.160 144 T HA -0.073 4.258 4.350 -0.030 0.000 0.257 144 T C -0.517 174.248 174.700 0.108 0.000 1.147 144 T CA 0.565 62.678 62.100 0.021 0.000 1.064 144 T CB 0.021 68.920 68.868 0.053 0.000 0.949 144 T HN -0.052 8.213 8.240 0.041 0.000 0.526 145 T N -3.990 110.666 114.554 0.171 0.000 2.787 145 T HA 0.241 4.605 4.350 0.024 0.000 0.297 145 T C -0.699 174.195 174.700 0.324 0.000 1.221 145 T CA -2.922 59.263 62.100 0.143 0.000 1.006 145 T CB 3.093 72.017 68.868 0.094 0.000 1.328 145 T HN -0.849 7.416 8.240 0.198 0.094 0.509 146 Q N -1.523 118.366 119.800 0.147 0.000 2.439 146 Q HA -0.198 4.728 4.340 0.658 -0.192 0.211 146 Q C -0.144 176.030 176.000 0.289 0.000 0.978 146 Q CA 1.667 57.669 55.803 0.331 0.000 0.897 146 Q CB 0.289 29.116 28.738 0.147 0.000 0.956 146 Q HN 0.567 8.736 8.270 -0.168 0.000 0.483 147 N N -0.053 118.800 118.700 0.254 0.000 2.722 147 N HA 0.230 5.345 4.740 0.270 -0.213 0.242 147 N C -1.578 174.087 175.510 0.258 0.000 1.398 147 N CA -0.427 52.762 53.050 0.232 0.000 0.755 147 N CB 0.926 39.489 38.487 0.127 0.000 1.268 147 N HN -0.508 7.926 8.380 0.218 0.076 0.522 148 Y N 5.452 125.925 120.300 0.289 0.000 2.030 148 Y HA -0.492 4.179 4.550 0.201 0.000 0.274 148 Y C 0.597 176.580 175.900 0.138 0.000 1.153 148 Y CA 3.599 61.856 58.100 0.262 0.000 1.115 148 Y CB -0.053 38.689 38.460 0.471 0.000 0.969 148 Y HN -0.214 8.450 8.280 0.639 0.000 0.488 149 D N -1.046 119.101 120.400 -0.421 0.000 2.311 149 D HA -0.312 3.735 4.640 -0.989 0.000 0.212 149 D C 0.922 177.055 176.300 -0.278 0.000 0.972 149 D CA 2.547 56.186 54.000 -0.601 0.000 0.887 149 D CB -0.295 40.217 40.800 -0.480 0.000 0.915 149 D HN -0.410 7.934 8.370 -0.043 0.000 0.497 150 A N -2.467 120.286 122.820 -0.112 0.000 2.081 150 A HA -0.049 4.235 4.320 -0.060 0.000 0.214 150 A C 0.800 178.366 177.584 -0.030 0.000 1.158 150 A CA 1.657 53.667 52.037 -0.044 0.000 0.724 150 A CB 0.696 19.705 19.000 0.016 0.000 0.826 150 A HN -0.362 7.556 8.150 -0.043 0.207 0.463 151 D N -3.408 116.982 120.400 -0.017 0.000 2.454 151 D HA 0.157 4.806 4.640 0.015 0.000 0.214 151 D C -0.806 175.494 176.300 0.000 0.000 1.088 151 D CA 0.227 54.239 54.000 0.021 0.000 0.855 151 D CB 2.218 43.067 40.800 0.082 0.000 1.025 151 D HN -0.379 7.816 8.370 -0.021 0.163 0.502 152 Q N -2.366 117.376 119.800 -0.096 0.000 2.470 152 Q HA -0.390 3.725 4.340 -0.376 0.000 0.294 152 Q C -1.975 174.119 176.000 0.158 0.000 1.356 152 Q CA 1.284 57.025 55.803 -0.105 0.000 0.805 152 Q CB -1.562 27.130 28.738 -0.076 0.000 1.157 152 Q HN 0.424 8.470 8.270 -0.195 0.106 0.431 153 K N -1.429 119.213 120.400 0.403 0.000 2.637 153 K HA 0.322 4.751 4.320 0.181 0.000 0.248 153 K C -1.987 174.807 176.600 0.324 0.000 0.971 153 K CA -1.292 55.175 56.287 0.301 0.000 0.858 153 K CB 2.217 34.790 32.500 0.123 0.000 1.170 153 K HN -0.730 7.831 8.250 0.519 0.000 0.443 154 F N 1.039 120.888 119.950 -0.168 0.000 2.594 154 F HA 0.954 5.283 4.527 -0.504 -0.105 0.335 154 F C -1.581 173.951 175.800 -0.446 0.000 1.058 154 F CA -3.125 54.530 58.000 -0.574 0.000 0.981 154 F CB 3.648 41.858 39.000 -1.317 0.000 1.289 154 F HN 0.131 8.363 8.300 -0.115 0.000 0.490 155 G N -3.084 105.500 108.800 -0.360 0.000 2.742 155 G HA2 0.310 4.099 3.960 -0.285 0.000 0.296 155 G HA3 0.310 4.041 3.960 -0.879 -0.299 0.296 155 G C -2.738 172.081 174.900 -0.135 0.000 1.436 155 G CA -0.474 44.355 45.100 -0.452 0.000 0.928 155 G HN -0.183 8.098 8.290 -0.015 0.000 0.520 156 F N 0.913 120.912 119.950 0.081 0.000 2.429 156 F HA 0.247 5.049 4.527 0.276 -0.110 0.348 156 F C 0.826 176.699 175.800 0.122 0.000 1.109 156 F CA -0.864 57.231 58.000 0.157 0.000 1.232 156 F CB 0.281 39.343 39.000 0.104 0.000 1.157 156 F HN -0.503 7.396 8.300 -0.479 0.114 0.564 157 c N 4.201 123.002 118.600 0.335 0.000 2.403 157 c HA 0.231 4.917 4.570 0.193 0.000 0.361 157 c C -1.257 172.927 174.090 0.157 0.000 1.274 157 c CA -0.864 55.591 56.329 0.211 0.000 2.433 157 c CB 0.130 42.750 42.510 0.182 0.000 2.323 157 c HN 0.154 8.621 8.230 0.396 0.000 0.614 158 P HA -0.005 4.457 4.420 0.070 0.000 0.276 158 P C -0.317 177.014 177.300 0.051 0.000 1.264 158 P CA 0.102 63.243 63.100 0.069 0.000 0.815 158 P CB 0.670 32.398 31.700 0.046 0.000 1.121 159 M N -3.755 115.862 119.600 0.028 0.000 2.319 159 M HA -0.143 4.346 4.480 0.015 0.000 0.265 159 M C -0.082 176.223 176.300 0.008 0.000 1.068 159 M CA 2.287 57.595 55.300 0.014 0.000 1.118 159 M CB 0.163 32.765 32.600 0.004 0.000 1.395 159 M HN -0.261 8.043 8.290 0.025 0.000 0.435 160 A N 0.000 122.823 122.820 0.005 0.000 2.254 160 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 160 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 160 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 160 A HN 0.000 8.128 8.150 0.008 0.027 0.486