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 2kv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QScAPGWFYH KSNcYGYFRK LRNWSDAELE cQSYGNGAHL ASILSLKEAS DATA SEQUENCE TIAEYISGYQ RSQSIWIGLH DPQKRQQWQW IDGAMYLYRS WSGKSMGGNK DATA SEQUENCE HcAEMSSNNN FLTWSSNEcN KRQHFLcKYR P 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 Q HA 0.000 4.354 4.340 0.024 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 S N 1.274 116.931 115.700 -0.071 0.000 2.671 2 S HA 0.075 4.462 4.470 -0.138 0.000 0.272 2 S C -0.585 173.890 174.600 -0.208 0.000 1.174 2 S CA -0.624 57.501 58.200 -0.125 0.000 1.004 2 S CB 0.901 64.047 63.200 -0.089 0.000 1.077 2 S HN -0.319 7.963 8.310 -0.046 0.000 0.553 3 c N 2.205 120.643 118.600 -0.270 0.000 2.183 3 c HA 0.047 4.220 4.570 -0.661 0.000 0.409 3 c C -0.722 173.269 174.090 -0.164 0.000 1.022 3 c CA 0.034 56.110 56.329 -0.422 0.000 1.367 3 c CB -3.630 38.590 42.510 -0.484 0.000 1.650 3 c HN 0.551 8.651 8.230 -0.218 0.000 0.499 4 A N 6.399 129.203 122.820 -0.026 0.000 1.920 4 A HA 0.170 4.571 4.320 0.135 0.000 0.204 4 A C -3.017 174.592 177.584 0.041 0.000 1.850 4 A CA 0.689 52.756 52.037 0.051 0.000 1.593 4 A CB -0.667 18.325 19.000 -0.013 0.000 1.470 4 A HN 0.001 8.144 8.150 -0.012 0.000 0.377 5 P HA -0.177 4.229 4.420 -0.023 0.000 0.231 5 P C 0.163 177.447 177.300 -0.027 0.000 1.210 5 P CA 1.199 64.296 63.100 -0.005 0.000 1.332 5 P CB -1.506 30.197 31.700 0.005 0.000 1.594 6 G N 1.633 110.363 108.800 -0.117 0.000 2.205 6 G HA2 -0.267 3.495 3.960 -0.331 0.000 0.261 6 G HA3 -0.267 3.578 3.960 -0.192 0.000 0.261 6 G C -0.469 174.157 174.900 -0.457 0.000 0.980 6 G CA -0.425 44.515 45.100 -0.267 0.000 0.632 6 G HN 0.096 8.316 8.290 -0.112 0.004 0.533 7 W N 1.250 122.306 121.300 -0.408 0.000 2.261 7 W HA -0.026 4.427 4.660 -0.345 0.000 0.323 7 W C -1.083 175.173 176.519 -0.437 0.000 1.243 7 W CA 0.491 57.622 57.345 -0.357 0.000 1.210 7 W CB 0.818 30.176 29.460 -0.170 0.000 1.149 7 W HN -0.488 7.465 8.180 0.034 0.248 0.562 8 F N 4.777 124.778 119.950 0.084 0.000 2.405 8 F HA 0.090 4.627 4.527 0.016 0.000 0.355 8 F C -0.532 175.460 175.800 0.319 0.000 1.121 8 F CA -1.065 56.976 58.000 0.069 0.000 1.112 8 F CB 0.541 39.453 39.000 -0.147 0.000 1.126 8 F HN 0.502 8.659 8.300 -0.238 0.000 0.481 9 Y N 3.564 124.113 120.300 0.415 0.000 2.556 9 Y HA 0.124 4.904 4.550 0.382 0.000 0.352 9 Y C -1.374 174.732 175.900 0.344 0.000 1.006 9 Y CA -1.744 56.559 58.100 0.337 0.000 1.277 9 Y CB -0.519 38.051 38.460 0.183 0.000 1.136 9 Y HN 0.334 8.538 8.280 -0.127 0.000 0.523 10 H N 6.101 125.288 119.070 0.195 0.000 2.572 10 H HA 0.317 4.850 4.556 -0.039 0.000 0.359 10 H C -0.058 175.261 175.328 -0.014 0.000 1.134 10 H CA -0.961 55.078 56.048 -0.015 0.000 1.187 10 H CB 3.430 33.060 29.762 -0.220 0.000 1.597 10 H HN -0.280 8.293 8.280 0.487 0.000 0.524 11 K N 5.571 125.756 120.400 -0.358 0.000 3.016 11 K HA -0.378 3.798 4.320 -0.240 0.000 0.262 11 K C -0.875 175.686 176.600 -0.065 0.000 1.043 11 K CA 0.820 56.931 56.287 -0.294 0.000 0.761 11 K CB -1.692 30.546 32.500 -0.437 0.000 1.230 11 K HN 0.826 8.923 8.250 -0.254 0.000 0.485 12 S N -6.272 109.459 115.700 0.051 0.000 3.143 12 S HA -0.265 4.281 4.470 0.126 0.000 0.291 12 S C -1.047 173.599 174.600 0.077 0.000 1.294 12 S CA 1.296 59.544 58.200 0.080 0.000 1.115 12 S CB -0.397 62.826 63.200 0.037 0.000 1.318 12 S HN 0.351 8.701 8.310 0.107 0.024 0.685 13 N N -3.782 114.970 118.700 0.086 0.000 2.453 13 N HA 0.387 5.178 4.740 0.084 0.000 0.290 13 N C -2.014 173.635 175.510 0.233 0.000 1.250 13 N CA -1.315 51.804 53.050 0.114 0.000 0.815 13 N CB 3.109 41.651 38.487 0.091 0.000 1.381 13 N HN -0.319 7.889 8.380 0.061 0.209 0.510 14 c N -1.779 116.962 118.600 0.236 0.000 2.281 14 c HA 0.584 5.536 4.570 0.637 0.000 0.325 14 c C -1.461 173.162 174.090 0.889 0.000 1.282 14 c CA -0.219 56.337 56.329 0.378 0.000 1.640 14 c CB -0.310 41.891 42.510 -0.514 0.000 2.288 14 c HN 0.249 8.576 8.230 0.162 0.000 0.507 15 Y N 1.664 122.550 120.300 0.977 0.000 2.562 15 Y HA 0.321 5.462 4.550 0.985 0.000 0.345 15 Y C -3.087 172.983 175.900 0.283 0.000 1.045 15 Y CA -2.709 55.830 58.100 0.732 0.000 1.028 15 Y CB 2.549 41.270 38.460 0.436 0.000 1.297 15 Y HN -0.137 9.143 8.280 1.666 0.000 0.463 16 G N -1.006 107.660 108.800 -0.223 0.000 2.742 16 G HA2 0.243 3.544 3.960 -1.099 0.000 0.296 16 G HA3 0.243 3.409 3.960 -1.323 0.000 0.296 16 G C -3.425 171.109 174.900 -0.610 0.000 1.436 16 G CA -0.281 44.279 45.100 -0.900 0.000 0.928 16 G HN -0.425 8.053 8.290 0.312 0.000 0.520 17 Y N -0.318 119.549 120.300 -0.720 0.000 2.352 17 Y HA 0.379 4.825 4.550 -0.172 0.000 0.326 17 Y C -1.728 173.685 175.900 -0.812 0.000 1.166 17 Y CA -2.616 55.198 58.100 -0.478 0.000 1.182 17 Y CB 1.450 39.711 38.460 -0.332 0.000 1.216 17 Y HN -0.065 7.551 8.280 -1.106 0.000 0.474 18 F N 1.160 120.904 119.950 -0.344 0.000 2.493 18 F HA 0.290 4.571 4.527 -0.411 0.000 0.329 18 F C -0.410 175.130 175.800 -0.432 0.000 1.126 18 F CA -1.053 56.658 58.000 -0.481 0.000 0.937 18 F CB 3.139 41.727 39.000 -0.687 0.000 1.146 18 F HN -0.257 8.016 8.300 -0.045 0.000 0.442 19 R N 3.850 124.257 120.500 -0.155 0.000 4.518 19 R HA 0.014 3.972 4.340 -0.636 0.000 0.243 19 R C -1.300 175.023 176.300 0.038 0.000 1.720 19 R CA -0.335 55.593 56.100 -0.286 0.000 1.526 19 R CB -1.136 28.997 30.300 -0.279 0.000 1.425 19 R HN 0.507 8.692 8.270 -0.142 0.000 0.787 20 K N -0.024 120.497 120.400 0.202 0.000 2.371 20 K HA 0.270 4.762 4.320 0.287 0.000 0.251 20 K C -1.555 175.328 176.600 0.472 0.000 0.934 20 K CA -2.590 53.896 56.287 0.333 0.000 0.798 20 K CB 2.251 34.949 32.500 0.331 0.000 1.204 20 K HN -0.488 7.708 8.250 0.029 0.072 0.427 21 L N 3.083 124.508 121.223 0.336 0.000 2.363 21 L HA -0.055 4.446 4.340 0.236 -0.020 0.286 21 L C -1.229 175.818 176.870 0.295 0.000 1.106 21 L CA 0.195 55.187 54.840 0.253 0.000 0.859 21 L CB -0.752 41.379 42.059 0.120 0.000 1.223 21 L HN 0.470 8.862 8.230 0.270 0.000 0.446 22 R N 2.279 123.015 120.500 0.393 0.000 2.621 22 R HA 0.378 4.812 4.340 0.157 0.000 0.284 22 R C -1.209 175.232 176.300 0.236 0.000 0.998 22 R CA -3.417 52.814 56.100 0.218 0.000 0.895 22 R CB 3.143 33.461 30.300 0.030 0.000 1.195 22 R HN 0.211 8.726 8.270 0.536 0.076 0.450 23 N N 2.200 121.005 118.700 0.176 0.000 2.416 23 N HA -0.132 5.098 4.740 0.527 -0.173 0.246 23 N C 0.663 176.204 175.510 0.053 0.000 1.260 23 N CA -0.663 52.545 53.050 0.264 0.000 0.897 23 N CB 0.304 38.894 38.487 0.172 0.000 1.110 23 N HN 0.392 8.841 8.380 0.114 0.000 0.439 24 W N 2.387 123.436 121.300 -0.419 0.000 2.350 24 W HA -0.363 3.789 4.660 -0.846 0.000 0.289 24 W C 1.098 177.351 176.519 -0.444 0.000 1.215 24 W CA 4.513 61.316 57.345 -0.903 0.000 1.236 24 W CB 0.110 28.573 29.460 -1.663 0.000 1.130 24 W HN 0.733 8.923 8.180 0.016 0.000 0.541 25 S N -1.406 114.295 115.700 0.002 0.000 2.368 25 S HA -0.350 3.982 4.470 -0.230 0.000 0.224 25 S C 1.547 175.960 174.600 -0.312 0.000 1.029 25 S CA 3.758 61.900 58.200 -0.098 0.000 0.988 25 S CB -0.465 62.802 63.200 0.112 0.000 0.838 25 S HN -0.133 8.294 8.310 0.141 -0.033 0.462 26 D N 0.963 121.216 120.400 -0.244 0.000 2.277 26 D HA -0.093 4.409 4.640 -0.230 0.000 0.208 26 D C 1.826 177.856 176.300 -0.450 0.000 0.962 26 D CA 2.184 56.024 54.000 -0.266 0.000 0.865 26 D CB 0.369 41.072 40.800 -0.162 0.000 0.939 26 D HN -0.358 8.184 8.370 -0.153 -0.264 0.510 27 A N 0.660 123.113 122.820 -0.612 0.000 1.854 27 A HA -0.296 3.273 4.320 -1.253 0.000 0.214 27 A C 1.406 178.538 177.584 -0.752 0.000 1.192 27 A CA 3.352 54.824 52.037 -0.941 0.000 0.611 27 A CB -0.432 18.030 19.000 -0.896 0.000 0.832 27 A HN 0.352 7.970 8.150 -0.517 0.221 0.442 28 E N -0.854 118.821 120.200 -0.875 0.000 2.047 28 E HA -0.342 3.693 4.350 -0.525 0.000 0.191 28 E C 1.994 178.317 176.600 -0.461 0.000 0.987 28 E CA 2.728 58.689 56.400 -0.731 0.000 0.799 28 E CB 0.139 29.113 29.700 -1.210 0.000 0.752 28 E HN -0.377 7.200 8.360 -1.124 0.108 0.449 29 L N -1.709 119.247 121.223 -0.445 0.000 2.127 29 L HA -0.306 3.908 4.340 -0.210 0.000 0.211 29 L C 1.692 178.423 176.870 -0.232 0.000 1.089 29 L CA 3.038 57.718 54.840 -0.268 0.000 0.757 29 L CB -0.225 41.701 42.059 -0.222 0.000 0.899 29 L HN -0.534 7.363 8.230 -0.555 0.000 0.434 30 E N -1.875 118.157 120.200 -0.279 0.000 2.268 30 E HA -0.217 4.029 4.350 -0.172 0.000 0.195 30 E C 0.693 177.233 176.600 -0.099 0.000 0.995 30 E CA 2.330 58.605 56.400 -0.207 0.000 0.836 30 E CB -0.306 29.223 29.700 -0.284 0.000 0.763 30 E HN -0.400 7.628 8.360 -0.368 0.110 0.491 31 c N -1.746 116.764 118.600 -0.150 0.000 2.793 31 c HA -0.040 4.591 4.570 0.102 0.000 0.285 31 c C 1.723 175.739 174.090 -0.123 0.000 1.325 31 c CA 2.090 58.363 56.329 -0.094 0.000 1.694 31 c CB 0.802 43.168 42.510 -0.240 0.000 2.151 31 c HN -0.159 7.748 8.230 -0.249 0.174 0.532 32 Q N 0.626 120.239 119.800 -0.312 0.000 2.449 32 Q HA -0.359 3.768 4.340 -0.490 -0.080 0.214 32 Q C 2.261 178.194 176.000 -0.112 0.000 0.986 32 Q CA 2.630 58.244 55.803 -0.315 0.000 0.893 32 Q CB -1.243 27.389 28.738 -0.176 0.000 0.940 32 Q HN 0.104 8.180 8.270 -0.324 0.000 0.477 33 S N 2.193 117.832 115.700 -0.101 0.000 2.419 33 S HA -0.314 4.077 4.470 -0.132 0.000 0.235 33 S C 1.456 175.943 174.600 -0.189 0.000 1.019 33 S CA 2.744 60.849 58.200 -0.159 0.000 0.982 33 S CB -0.564 62.494 63.200 -0.237 0.000 0.789 33 S HN -0.382 7.772 8.310 -0.106 0.092 0.490 34 Y N -0.644 119.638 120.300 -0.032 0.000 2.544 34 Y HA -0.233 4.331 4.550 0.022 0.000 0.286 34 Y C 0.450 176.346 175.900 -0.006 0.000 1.141 34 Y CA 1.234 59.345 58.100 0.017 0.000 1.299 34 Y CB -0.064 38.462 38.460 0.109 0.000 1.030 34 Y HN -0.196 8.074 8.280 0.215 0.140 0.543 35 G N -1.606 107.242 108.800 0.080 0.000 2.216 35 G HA2 -0.411 3.595 3.960 0.029 0.000 0.269 35 G HA3 -0.411 3.575 3.960 0.043 0.000 0.269 35 G C 0.332 175.277 174.900 0.075 0.000 0.981 35 G CA 1.181 46.311 45.100 0.051 0.000 0.658 35 G HN 0.122 8.223 8.290 0.035 0.210 0.539 36 N N -0.536 118.231 118.700 0.113 0.000 2.434 36 N HA -0.105 4.685 4.740 0.083 0.000 0.196 36 N C -0.269 175.282 175.510 0.069 0.000 1.183 36 N CA -0.113 52.997 53.050 0.099 0.000 0.849 36 N CB -0.163 38.404 38.487 0.133 0.000 0.992 36 N HN -0.111 8.251 8.380 0.176 0.124 0.460 37 G N -2.747 106.078 108.800 0.042 0.000 2.132 37 G HA2 -0.355 3.744 3.960 0.232 0.000 0.234 37 G HA3 -0.355 3.687 3.960 0.137 0.000 0.234 37 G C -1.295 173.566 174.900 -0.064 0.000 0.989 37 G CA -0.083 45.075 45.100 0.098 0.000 0.676 37 G HN 0.272 8.453 8.290 0.027 0.125 0.522 38 A N -0.205 122.428 122.820 -0.311 0.000 2.488 38 A HA 0.220 4.438 4.320 -0.469 -0.179 0.249 38 A C -1.066 176.018 177.584 -0.833 0.000 1.083 38 A CA 0.119 51.832 52.037 -0.540 0.000 0.768 38 A CB 0.960 19.616 19.000 -0.574 0.000 1.017 38 A HN -0.206 7.788 8.150 -0.195 0.039 0.496 39 H N 0.088 119.049 119.070 -0.182 0.000 2.918 39 H HA 0.287 4.771 4.556 -0.120 0.000 0.303 39 H C -0.657 174.660 175.328 -0.019 0.000 1.380 39 H CA -0.630 55.366 56.048 -0.086 0.000 1.134 39 H CB 4.648 34.401 29.762 -0.014 0.000 1.842 39 H HN -0.252 7.883 8.280 -0.241 0.000 0.533 40 L N -0.413 120.916 121.223 0.176 0.000 2.483 40 L HA -0.011 4.645 4.340 0.237 -0.175 0.275 40 L C 1.403 178.451 176.870 0.296 0.000 1.220 40 L CA 0.688 55.663 54.840 0.225 0.000 0.833 40 L CB 0.760 42.950 42.059 0.219 0.000 1.102 40 L HN 0.432 8.761 8.230 0.164 0.000 0.490 41 A N 1.683 124.712 122.820 0.348 0.000 2.600 41 A HA -0.213 4.302 4.320 0.325 0.000 0.244 41 A C -0.855 176.953 177.584 0.373 0.000 1.016 41 A CA 1.048 53.300 52.037 0.357 0.000 0.778 41 A CB 0.095 19.334 19.000 0.397 0.000 0.920 41 A HN -0.245 8.131 8.150 0.376 0.000 0.513 42 S N 1.132 117.005 115.700 0.288 0.000 2.462 42 S HA 0.096 4.828 4.470 0.437 0.000 0.294 42 S C -1.251 173.402 174.600 0.088 0.000 1.144 42 S CA -0.954 57.387 58.200 0.236 0.000 1.088 42 S CB 1.269 64.541 63.200 0.120 0.000 1.009 42 S HN -0.008 8.445 8.310 0.239 0.000 0.484 43 I N 3.277 123.768 120.570 -0.131 0.000 2.500 43 I HA 0.176 4.303 4.170 -0.072 0.000 0.286 43 I C -1.429 174.258 176.117 -0.718 0.000 1.063 43 I CA -0.538 60.659 61.300 -0.171 0.000 1.062 43 I CB 2.681 40.826 38.000 0.241 0.000 1.223 43 I HN 0.390 8.369 8.210 -0.385 0.000 0.435 44 L N 6.953 127.883 121.223 -0.487 0.000 2.609 44 L HA 0.173 3.984 4.340 -0.882 0.000 0.230 44 L C -1.389 175.174 176.870 -0.510 0.000 1.087 44 L CA 0.497 54.985 54.840 -0.586 0.000 0.874 44 L CB 1.119 42.931 42.059 -0.412 0.000 1.114 44 L HN 0.331 8.389 8.230 -0.286 0.000 0.488 45 S N -5.208 110.346 115.700 -0.243 0.000 2.607 45 S HA 0.161 4.330 4.470 -0.501 0.000 0.273 45 S C -0.191 174.500 174.600 0.152 0.000 1.148 45 S CA -1.743 56.353 58.200 -0.173 0.000 0.833 45 S CB 3.250 66.340 63.200 -0.184 0.000 1.130 45 S HN -1.011 7.211 8.310 -0.147 0.000 0.470 46 L N 2.225 123.597 121.223 0.249 0.000 2.217 46 L HA -0.159 4.360 4.340 0.298 0.000 0.211 46 L C 1.058 178.024 176.870 0.159 0.000 1.107 46 L CA 1.923 56.915 54.840 0.253 0.000 0.783 46 L CB -0.205 42.009 42.059 0.258 0.000 0.919 46 L HN 0.455 8.833 8.230 0.247 0.000 0.442 47 K N -1.911 118.549 120.400 0.100 0.000 2.063 47 K HA -0.417 3.947 4.320 0.074 0.000 0.208 47 K C 2.266 178.909 176.600 0.072 0.000 1.048 47 K CA 3.499 59.827 56.287 0.068 0.000 0.928 47 K CB -0.794 31.724 32.500 0.031 0.000 0.713 47 K HN 0.158 8.428 8.250 0.081 0.029 0.442 48 E N -1.328 118.912 120.200 0.066 0.000 2.028 48 E HA -0.227 4.151 4.350 0.046 0.000 0.190 48 E C 2.114 178.789 176.600 0.126 0.000 0.984 48 E CA 2.538 58.979 56.400 0.068 0.000 0.800 48 E CB -0.221 29.503 29.700 0.040 0.000 0.758 48 E HN -0.760 7.627 8.360 0.054 0.005 0.448 49 A N -0.705 122.220 122.820 0.174 0.000 1.978 49 A HA -0.246 4.220 4.320 0.243 0.000 0.220 49 A C 2.435 180.134 177.584 0.191 0.000 1.170 49 A CA 2.940 55.117 52.037 0.232 0.000 0.636 49 A CB -1.038 18.157 19.000 0.326 0.000 0.810 49 A HN -0.530 7.724 8.150 0.174 0.000 0.448 50 S N -2.476 113.319 115.700 0.157 0.000 2.368 50 S HA -0.246 4.290 4.470 0.110 0.000 0.225 50 S C 1.824 176.477 174.600 0.090 0.000 1.030 50 S CA 3.716 61.983 58.200 0.112 0.000 0.999 50 S CB -0.176 63.080 63.200 0.093 0.000 0.844 50 S HN 0.394 8.676 8.310 0.156 0.122 0.459 51 T N 1.617 116.242 114.554 0.118 0.000 2.809 51 T HA -0.162 4.250 4.350 0.102 0.000 0.260 51 T C 1.973 176.837 174.700 0.274 0.000 1.039 51 T CA 3.084 65.282 62.100 0.164 0.000 1.141 51 T CB -0.144 68.838 68.868 0.189 0.000 0.869 51 T HN -0.639 7.673 8.240 0.119 0.000 0.437 52 I N 1.652 122.384 120.570 0.271 0.000 2.226 52 I HA -0.516 3.946 4.170 0.487 0.000 0.245 52 I C 1.927 178.210 176.117 0.277 0.000 1.100 52 I CA 3.976 65.479 61.300 0.339 0.000 1.374 52 I CB -0.608 37.547 38.000 0.258 0.000 1.057 52 I HN -0.400 7.932 8.210 0.204 0.000 0.413 53 A N -0.351 122.578 122.820 0.180 0.000 1.940 53 A HA -0.457 3.934 4.320 0.118 0.000 0.219 53 A C 1.971 179.548 177.584 -0.012 0.000 1.176 53 A CA 3.485 55.581 52.037 0.100 0.000 0.631 53 A CB -0.922 18.134 19.000 0.093 0.000 0.814 53 A HN 0.466 8.613 8.150 0.183 0.112 0.446 54 E N -3.098 117.057 120.200 -0.075 0.000 2.209 54 E HA -0.352 3.819 4.350 -0.299 0.000 0.196 54 E C 1.232 177.611 176.600 -0.368 0.000 0.993 54 E CA 2.501 58.732 56.400 -0.282 0.000 0.819 54 E CB -0.263 29.217 29.700 -0.366 0.000 0.745 54 E HN -0.412 7.848 8.360 -0.009 0.095 0.477 55 Y N -3.380 116.878 120.300 -0.070 0.000 2.205 55 Y HA -0.246 4.213 4.550 -0.151 0.000 0.292 55 Y C 2.252 178.073 175.900 -0.131 0.000 1.119 55 Y CA 2.583 60.619 58.100 -0.106 0.000 1.117 55 Y CB 1.052 39.484 38.460 -0.047 0.000 1.037 55 Y HN -0.556 7.624 8.280 0.091 0.155 0.510 56 I N -4.525 116.108 120.570 0.104 0.000 3.564 56 I HA -0.247 3.841 4.170 -0.137 0.000 0.294 56 I C 0.801 176.906 176.117 -0.020 0.000 1.289 56 I CA 0.827 62.117 61.300 -0.016 0.000 1.325 56 I CB -0.573 37.459 38.000 0.052 0.000 1.039 56 I HN -0.013 8.325 8.210 0.213 0.000 0.474 57 S N 1.633 117.316 115.700 -0.027 0.000 2.390 57 S HA -0.442 4.016 4.470 0.055 0.045 0.234 57 S C 1.196 175.850 174.600 0.090 0.000 1.063 57 S CA 2.943 61.144 58.200 0.003 0.000 1.108 57 S CB -0.178 62.892 63.200 -0.218 0.000 0.975 57 S HN 0.256 8.390 8.310 -0.044 0.150 0.442 58 G N -0.899 107.909 108.800 0.014 0.000 2.168 58 G HA2 -0.403 3.526 3.960 -0.052 0.000 0.257 58 G HA3 -0.403 3.546 3.960 -0.019 0.000 0.257 58 G C 0.980 175.938 174.900 0.096 0.000 0.997 58 G CA 0.948 46.051 45.100 0.006 0.000 0.708 58 G HN -0.051 8.207 8.290 -0.056 -0.002 0.520 59 Y N 0.124 120.349 120.300 -0.125 0.000 2.283 59 Y HA -0.394 4.067 4.550 -0.149 0.000 0.285 59 Y C 1.787 177.616 175.900 -0.119 0.000 1.176 59 Y CA 2.087 60.107 58.100 -0.132 0.000 1.229 59 Y CB -0.964 37.417 38.460 -0.130 0.000 0.975 59 Y HN 0.265 8.691 8.280 0.307 0.038 0.537 60 Q N -2.063 117.766 119.800 0.048 0.000 2.331 60 Q HA 0.014 4.342 4.340 -0.020 0.000 0.203 60 Q C 0.045 176.020 176.000 -0.042 0.000 0.944 60 Q CA 1.119 56.913 55.803 -0.015 0.000 0.892 60 Q CB 0.700 29.421 28.738 -0.029 0.000 0.983 60 Q HN -0.064 8.199 8.270 0.053 0.039 0.482 61 R N -0.669 119.804 120.500 -0.044 0.000 2.857 61 R HA 0.181 4.487 4.340 -0.057 0.000 0.216 61 R C -1.510 174.758 176.300 -0.053 0.000 1.555 61 R CA -0.586 55.481 56.100 -0.054 0.000 1.408 61 R CB 0.910 31.176 30.300 -0.057 0.000 1.553 61 R HN -0.046 8.014 8.270 -0.028 0.193 0.708 62 S N 0.349 116.012 115.700 -0.061 0.000 2.555 62 S HA -0.081 4.366 4.470 -0.036 0.001 0.293 62 S C 0.046 174.625 174.600 -0.035 0.000 1.248 62 S CA 0.492 58.659 58.200 -0.056 0.000 1.096 62 S CB 0.378 63.516 63.200 -0.104 0.000 0.881 62 S HN -0.174 8.087 8.310 -0.082 0.000 0.498 63 Q N 4.451 124.247 119.800 -0.007 0.000 2.241 63 Q HA 0.125 4.503 4.340 0.064 0.000 0.262 63 Q C -1.111 174.930 176.000 0.068 0.000 1.014 63 Q CA -1.857 53.986 55.803 0.067 0.000 0.885 63 Q CB 2.118 30.929 28.738 0.121 0.000 1.311 63 Q HN 0.133 8.392 8.270 -0.018 0.000 0.461 64 S N 0.739 116.486 115.700 0.078 0.000 2.423 64 S HA 0.017 4.584 4.470 -0.040 -0.121 0.302 64 S C -0.872 173.771 174.600 0.071 0.000 1.143 64 S CA 0.187 58.383 58.200 -0.008 0.000 1.080 64 S CB -0.474 62.658 63.200 -0.113 0.000 1.081 64 S HN 0.243 8.616 8.310 0.105 0.000 0.522 65 I N 2.088 122.716 120.570 0.098 0.000 2.460 65 I HA 0.112 4.461 4.170 0.299 0.000 0.298 65 I C -0.702 175.587 176.117 0.286 0.000 0.989 65 I CA -1.038 60.397 61.300 0.225 0.000 1.173 65 I CB 2.458 40.584 38.000 0.210 0.000 1.338 65 I HN -0.573 7.668 8.210 0.052 0.000 0.456 66 W N 4.475 125.967 121.300 0.319 0.000 2.359 66 W HA 0.214 5.059 4.660 0.310 0.000 0.344 66 W C -1.006 175.735 176.519 0.370 0.000 1.170 66 W CA -0.184 57.372 57.345 0.351 0.000 1.296 66 W CB 2.808 32.519 29.460 0.418 0.000 1.197 66 W HN -0.225 8.332 8.180 0.628 0.000 0.618 67 I N -7.515 113.513 120.570 0.764 0.000 3.239 67 I HA 0.478 4.954 4.170 0.509 0.000 0.314 67 I C -0.572 175.812 176.117 0.445 0.000 1.126 67 I CA -2.187 59.443 61.300 0.550 0.000 0.973 67 I CB 2.621 40.952 38.000 0.551 0.000 1.252 67 I HN -0.116 8.700 8.210 1.011 0.000 0.463 68 G N 0.775 109.810 108.800 0.392 0.000 3.316 68 G HA2 0.061 4.195 3.960 0.291 0.000 0.255 68 G HA3 0.061 4.210 3.960 0.316 0.000 0.255 68 G C -2.546 172.299 174.900 -0.091 0.000 0.880 68 G CA 0.111 45.368 45.100 0.262 0.000 1.956 68 G HN 0.582 9.047 8.290 0.462 0.102 0.634 69 L N 3.956 125.056 121.223 -0.204 0.000 2.376 69 L HA 0.507 4.219 4.340 -1.048 0.000 0.275 69 L C -2.249 174.437 176.870 -0.307 0.000 0.987 69 L CA -0.858 53.629 54.840 -0.588 0.000 0.828 69 L CB 2.582 44.331 42.059 -0.518 0.000 1.249 69 L HN -0.420 7.776 8.230 0.049 0.063 0.409 70 H N 2.710 121.587 119.070 -0.321 0.000 2.960 70 H HA 0.505 4.881 4.556 -0.301 0.000 0.323 70 H C -2.241 172.952 175.328 -0.224 0.000 1.326 70 H CA -2.877 52.987 56.048 -0.308 0.000 1.124 70 H CB 2.921 32.423 29.762 -0.433 0.000 1.853 70 H HN 0.637 8.817 8.280 -0.167 0.000 0.536 71 D N -1.485 118.806 120.400 -0.181 0.000 2.253 71 D HA 0.598 5.330 4.640 -0.143 -0.179 0.249 71 D C -0.086 175.967 176.300 -0.411 0.000 1.049 71 D CA -3.457 50.401 54.000 -0.237 0.000 0.929 71 D CB 0.136 40.803 40.800 -0.223 0.000 1.176 71 D HN -0.242 8.003 8.370 -0.208 0.000 0.437 72 P HA -0.060 4.136 4.420 -0.372 0.000 0.199 72 P C -0.722 176.432 177.300 -0.243 0.000 1.169 72 P CA 1.261 64.185 63.100 -0.294 0.000 0.900 72 P CB 0.699 32.282 31.700 -0.195 0.000 0.733 73 Q N -1.894 117.796 119.800 -0.185 0.000 2.333 73 Q HA 0.154 4.401 4.340 -0.154 0.000 0.365 73 Q C -1.285 174.628 176.000 -0.144 0.000 0.882 73 Q CA -0.741 54.973 55.803 -0.149 0.000 1.124 73 Q CB -0.315 28.358 28.738 -0.109 0.000 1.345 73 Q HN 0.049 8.216 8.270 -0.173 0.000 0.409 74 K N -3.973 116.320 120.400 -0.178 0.000 3.161 74 K HA -0.335 3.875 4.320 -0.184 0.000 0.270 74 K C -0.675 175.849 176.600 -0.127 0.000 1.115 74 K CA 1.079 57.270 56.287 -0.159 0.000 0.789 74 K CB -2.689 29.731 32.500 -0.133 0.000 1.256 74 K HN 0.132 8.255 8.250 -0.212 0.000 0.492 75 R N 0.052 120.469 120.500 -0.138 0.000 2.427 75 R HA 0.011 4.284 4.340 -0.110 0.000 0.262 75 R C -0.279 175.935 176.300 -0.142 0.000 0.943 75 R CA 0.463 56.485 56.100 -0.131 0.000 1.081 75 R CB 0.260 30.476 30.300 -0.140 0.000 1.166 75 R HN -0.133 8.042 8.270 -0.157 0.000 0.534 76 Q N -3.938 115.786 119.800 -0.127 0.000 2.463 76 Q HA -0.329 3.981 4.340 -0.049 0.000 0.299 76 Q C -1.788 174.092 176.000 -0.200 0.000 1.353 76 Q CA 1.115 56.858 55.803 -0.099 0.000 0.828 76 Q CB -2.149 26.544 28.738 -0.075 0.000 1.157 76 Q HN 0.019 8.130 8.270 -0.124 0.084 0.436 77 Q N -1.398 118.254 119.800 -0.247 0.000 2.331 77 Q HA 0.245 4.023 4.340 -0.936 0.000 0.272 77 Q C -2.083 173.727 176.000 -0.317 0.000 1.062 77 Q CA -2.069 53.426 55.803 -0.513 0.000 0.806 77 Q CB 3.101 31.580 28.738 -0.432 0.000 1.312 77 Q HN -0.289 7.874 8.270 -0.179 0.000 0.431 78 W N 3.951 125.189 121.300 -0.104 0.000 2.314 78 W HA 0.360 4.915 4.660 -0.175 0.000 0.310 78 W C -1.417 175.032 176.519 -0.116 0.000 1.075 78 W CA -2.084 55.162 57.345 -0.165 0.000 1.253 78 W CB 0.221 29.540 29.460 -0.236 0.000 1.238 78 W HN 0.307 7.494 8.180 -1.654 0.000 0.440 79 Q N -0.447 119.372 119.800 0.031 0.000 2.495 79 Q HA 0.597 5.206 4.340 0.447 0.000 0.287 79 Q C -1.117 174.962 176.000 0.132 0.000 1.078 79 Q CA -1.909 54.019 55.803 0.207 0.000 0.793 79 Q CB 3.570 32.422 28.738 0.191 0.000 1.459 79 Q HN -0.156 8.147 8.270 0.055 0.000 0.422 80 W N -1.789 119.573 121.300 0.103 0.000 2.225 80 W HA 0.563 5.297 4.660 -0.169 -0.175 0.377 80 W C 2.512 178.969 176.519 -0.104 0.000 1.418 80 W CA -0.961 56.353 57.345 -0.051 0.000 1.562 80 W CB 2.555 32.025 29.460 0.016 0.000 1.297 80 W HN -0.373 8.371 8.180 0.940 0.000 0.686 81 I N -2.863 117.716 120.570 0.014 0.000 2.099 81 I HA -0.410 3.813 4.170 0.087 0.000 0.239 81 I C 0.862 177.022 176.117 0.072 0.000 1.066 81 I CA 2.785 64.088 61.300 0.006 0.000 1.324 81 I CB -0.320 37.614 38.000 -0.111 0.000 1.037 81 I HN 0.058 8.308 8.210 0.068 0.000 0.401 82 D N -2.297 118.137 120.400 0.057 0.000 2.403 82 D HA -0.160 4.482 4.640 0.004 0.000 0.227 82 D C 0.980 177.335 176.300 0.091 0.000 0.995 82 D CA 0.319 54.344 54.000 0.042 0.000 0.928 82 D CB -0.338 40.478 40.800 0.027 0.000 0.887 82 D HN -0.418 7.996 8.370 0.073 0.000 0.529 83 G N -1.182 107.718 108.800 0.166 0.000 2.143 83 G HA2 -0.326 3.818 3.960 0.214 0.000 0.249 83 G HA3 -0.326 3.700 3.960 0.110 0.000 0.249 83 G C -0.580 174.429 174.900 0.183 0.000 0.981 83 G CA -0.110 45.092 45.100 0.171 0.000 0.665 83 G HN -0.461 7.692 8.290 0.209 0.262 0.528 84 A N -1.648 121.297 122.820 0.208 0.000 2.587 84 A HA -0.163 4.166 4.320 0.016 0.000 0.233 84 A C -0.764 176.948 177.584 0.212 0.000 1.049 84 A CA 1.369 53.464 52.037 0.097 0.000 0.754 84 A CB 0.634 19.558 19.000 -0.127 0.000 0.977 84 A HN -0.375 7.868 8.150 0.234 0.048 0.509 85 M N 2.312 121.962 119.600 0.084 0.000 2.046 85 M HA 0.143 4.794 4.480 0.285 0.000 0.309 85 M C -1.122 175.250 176.300 0.120 0.000 0.935 85 M CA -1.317 54.073 55.300 0.150 0.000 0.915 85 M CB 1.454 34.088 32.600 0.055 0.000 1.474 85 M HN -0.179 8.106 8.290 -0.009 0.000 0.415 86 Y N 5.582 125.992 120.300 0.185 0.000 2.442 86 Y HA -0.144 4.401 4.550 -0.009 0.000 0.330 86 Y C -0.045 175.936 175.900 0.136 0.000 1.129 86 Y CA 0.577 58.756 58.100 0.131 0.000 1.365 86 Y CB 0.733 39.375 38.460 0.303 0.000 1.233 86 Y HN 0.135 8.812 8.280 0.662 0.000 0.529 87 L N 8.013 129.316 121.223 0.133 0.000 2.261 87 L HA -0.005 4.392 4.340 0.095 0.000 0.289 87 L C -0.692 176.459 176.870 0.468 0.000 1.059 87 L CA -0.243 54.717 54.840 0.201 0.000 0.816 87 L CB -0.895 41.241 42.059 0.129 0.000 1.191 87 L HN 0.223 8.278 8.230 -0.292 0.000 0.431 88 Y N 0.634 121.143 120.300 0.348 0.000 2.789 88 Y HA -0.379 4.338 4.550 0.278 0.000 0.100 88 Y C -1.254 174.878 175.900 0.387 0.000 1.859 88 Y CA 0.526 58.817 58.100 0.318 0.000 1.160 88 Y CB -1.400 37.203 38.460 0.239 0.000 1.799 88 Y HN 0.170 8.372 8.280 -0.129 0.000 0.304 89 R N 3.088 123.788 120.500 0.334 0.000 2.560 89 R HA 0.054 4.241 4.340 -0.255 0.000 0.270 89 R C -0.530 175.849 176.300 0.133 0.000 1.074 89 R CA -0.345 55.710 56.100 -0.074 0.000 1.140 89 R CB 1.604 31.634 30.300 -0.449 0.000 1.073 89 R HN -0.122 8.324 8.270 0.292 0.000 0.527 90 S N 2.028 117.750 115.700 0.036 0.000 2.528 90 S HA 0.013 4.598 4.470 0.192 0.000 0.277 90 S C -0.812 173.892 174.600 0.174 0.000 1.297 90 S CA -0.144 58.133 58.200 0.128 0.000 1.052 90 S CB 0.294 63.536 63.200 0.069 0.000 0.917 90 S HN 0.111 8.342 8.310 -0.132 0.000 0.492 91 W N 2.210 123.487 121.300 -0.039 0.000 2.664 91 W HA 0.315 4.934 4.660 -0.068 0.000 0.314 91 W C -2.438 174.066 176.519 -0.024 0.000 1.010 91 W CA -1.546 55.766 57.345 -0.056 0.000 1.306 91 W CB 0.003 29.414 29.460 -0.081 0.000 1.254 91 W HN 0.008 8.121 8.180 -0.112 0.000 0.404 92 S N 3.704 119.316 115.700 -0.145 0.000 2.550 92 S HA 0.033 4.310 4.470 -0.321 0.000 0.274 92 S C 0.531 175.053 174.600 -0.130 0.000 1.110 92 S CA -0.253 57.789 58.200 -0.262 0.000 1.013 92 S CB 1.459 64.443 63.200 -0.360 0.000 1.152 92 S HN -0.576 7.723 8.310 -0.019 0.000 0.450 93 G N 2.250 110.995 108.800 -0.093 0.000 2.132 93 G HA2 -0.292 3.618 3.960 -0.084 0.000 0.234 93 G HA3 -0.292 3.587 3.960 -0.135 0.000 0.234 93 G C -1.121 173.743 174.900 -0.060 0.000 0.989 93 G CA 0.522 45.566 45.100 -0.094 0.000 0.676 93 G HN 0.631 8.876 8.290 -0.075 0.000 0.522 94 K N -2.001 118.401 120.400 0.003 0.000 2.499 94 K HA 0.238 4.566 4.320 0.014 0.000 0.277 94 K C -1.611 175.029 176.600 0.067 0.000 1.025 94 K CA -0.957 55.353 56.287 0.038 0.000 0.900 94 K CB 1.907 34.457 32.500 0.084 0.000 1.494 94 K HN -0.636 7.591 8.250 0.025 0.038 0.442 95 S N -0.117 115.619 115.700 0.061 0.000 2.736 95 S HA 0.254 4.755 4.470 0.051 0.000 0.285 95 S C 0.699 175.317 174.600 0.030 0.000 1.163 95 S CA -0.569 57.658 58.200 0.045 0.000 1.025 95 S CB 1.819 65.041 63.200 0.037 0.000 1.030 95 S HN 0.247 8.596 8.310 0.065 0.000 0.486 96 M N 4.028 123.617 119.600 -0.019 0.000 2.175 96 M HA -0.266 4.213 4.480 -0.002 0.000 0.264 96 M C 1.098 177.390 176.300 -0.012 0.000 1.063 96 M CA 2.054 57.325 55.300 -0.050 0.000 1.119 96 M CB 0.187 32.664 32.600 -0.204 0.000 1.377 96 M HN 0.697 8.961 8.290 -0.043 0.000 0.415 97 G N -3.462 105.332 108.800 -0.009 0.000 2.417 97 G HA2 -0.330 3.637 3.960 0.012 0.000 0.233 97 G HA3 -0.330 3.641 3.960 0.019 0.000 0.233 97 G C 0.323 175.230 174.900 0.013 0.000 1.103 97 G CA 0.761 45.867 45.100 0.010 0.000 0.647 97 G HN 0.016 8.285 8.290 -0.019 0.010 0.512 98 G N 0.994 109.801 108.800 0.011 0.000 2.870 98 G HA2 -0.115 3.882 3.960 0.061 0.000 0.216 98 G HA3 -0.115 3.859 3.960 0.023 0.000 0.216 98 G C -0.982 173.936 174.900 0.030 0.000 0.973 98 G CA -0.472 44.647 45.100 0.031 0.000 0.807 98 G HN -0.439 7.734 8.290 -0.003 0.116 0.573 99 N N -3.031 115.683 118.700 0.024 0.000 2.809 99 N HA -0.525 4.244 4.740 0.049 0.000 0.244 99 N C -0.223 175.306 175.510 0.031 0.000 1.018 99 N CA 1.749 54.817 53.050 0.030 0.000 0.917 99 N CB -0.617 37.879 38.487 0.014 0.000 1.130 99 N HN 0.505 8.897 8.380 0.020 0.000 0.591 100 K N -3.669 116.743 120.400 0.020 0.000 1.830 100 K HA -0.469 3.824 4.320 -0.045 0.000 0.112 100 K C 0.111 176.646 176.600 -0.108 0.000 1.153 100 K CA 2.390 58.692 56.287 0.024 0.000 0.408 100 K CB -1.435 31.186 32.500 0.201 0.000 0.588 100 K HN -0.126 8.005 8.250 0.019 0.130 0.935 101 H N -3.656 115.384 119.070 -0.050 0.000 2.595 101 H HA 0.192 5.052 4.556 -0.156 -0.398 0.265 101 H C 0.497 175.694 175.328 -0.218 0.000 0.953 101 H CA 1.470 57.438 56.048 -0.134 0.000 1.197 101 H CB 1.141 30.833 29.762 -0.116 0.000 1.438 101 H HN -0.034 8.545 8.280 0.498 0.000 0.531 102 c N -2.265 116.358 118.600 0.039 0.000 3.006 102 c HA 0.276 4.736 4.570 -0.183 0.000 0.359 102 c C -2.539 171.717 174.090 0.278 0.000 1.103 102 c CA -0.319 56.015 56.329 0.008 0.000 1.286 102 c CB 3.115 45.593 42.510 -0.053 0.000 1.694 102 c HN -0.546 7.738 8.230 0.147 0.034 0.511 103 A N 2.506 125.505 122.820 0.299 0.000 2.325 103 A HA 1.030 5.639 4.320 0.216 -0.159 0.333 103 A C -2.030 175.814 177.584 0.433 0.000 1.155 103 A CA -1.963 50.246 52.037 0.288 0.000 0.814 103 A CB 2.899 21.988 19.000 0.148 0.000 1.206 103 A HN 0.118 8.384 8.150 0.194 0.000 0.482 104 E N -1.958 118.361 120.200 0.199 0.000 2.454 104 E HA 0.399 4.868 4.350 0.199 0.000 0.279 104 E C -1.481 175.127 176.600 0.014 0.000 1.029 104 E CA -1.944 54.455 56.400 -0.002 0.000 0.831 104 E CB 2.989 32.299 29.700 -0.651 0.000 1.405 104 E HN 0.759 9.106 8.360 0.157 0.107 0.463 105 M N -0.081 119.480 119.600 -0.064 0.000 2.144 105 M HA 0.405 4.977 4.480 -0.195 -0.208 0.356 105 M C 0.036 176.258 176.300 -0.131 0.000 1.217 105 M CA -0.015 55.196 55.300 -0.148 0.000 1.087 105 M CB 1.120 33.611 32.600 -0.182 0.000 1.609 105 M HN -0.273 7.982 8.290 -0.058 0.000 0.467 106 S N 3.238 118.871 115.700 -0.112 0.000 2.528 106 S HA 0.079 4.487 4.470 -0.104 0.000 0.277 106 S C 1.260 175.806 174.600 -0.090 0.000 1.297 106 S CA 0.685 58.830 58.200 -0.092 0.000 1.052 106 S CB 0.806 63.970 63.200 -0.059 0.000 0.917 106 S HN -0.275 7.970 8.310 -0.108 0.000 0.492 107 S N 6.843 122.493 115.700 -0.084 0.000 2.474 107 S HA -0.273 4.150 4.470 -0.080 0.000 0.235 107 S C 1.324 175.880 174.600 -0.073 0.000 0.997 107 S CA 2.438 60.593 58.200 -0.075 0.000 0.949 107 S CB -0.028 63.136 63.200 -0.060 0.000 0.766 107 S HN 0.643 8.900 8.310 -0.088 0.000 0.517 108 N N -0.561 118.102 118.700 -0.061 0.000 2.270 108 N HA -0.153 4.556 4.740 -0.053 0.000 0.181 108 N C -0.324 175.159 175.510 -0.046 0.000 1.016 108 N CA 0.951 53.971 53.050 -0.049 0.000 0.870 108 N CB 0.214 38.681 38.487 -0.034 0.000 0.979 108 N HN -0.058 8.239 8.380 -0.060 0.047 0.431 109 N N 0.612 119.288 118.700 -0.041 0.000 2.411 109 N HA -0.034 4.738 4.740 0.054 0.000 0.259 109 N C -0.380 175.083 175.510 -0.078 0.000 1.103 109 N CA 0.482 53.532 53.050 0.000 0.000 0.954 109 N CB 0.693 39.188 38.487 0.014 0.000 1.085 109 N HN -0.583 7.655 8.380 -0.051 0.112 0.485 110 N N 3.067 121.674 118.700 -0.155 0.000 2.396 110 N HA -0.167 4.350 4.740 -0.371 0.000 0.180 110 N C -0.315 174.838 175.510 -0.596 0.000 1.028 110 N CA 1.418 54.198 53.050 -0.451 0.000 0.893 110 N CB 0.148 38.249 38.487 -0.642 0.000 0.967 110 N HN 0.380 8.723 8.380 -0.062 0.000 0.440 111 F N -4.611 115.212 119.950 -0.211 0.000 2.725 111 F HA -0.073 4.354 4.527 -0.168 0.000 0.303 111 F C 0.037 175.723 175.800 -0.191 0.000 1.167 111 F CA -0.201 57.699 58.000 -0.167 0.000 1.403 111 F CB -0.681 38.255 39.000 -0.106 0.000 1.077 111 F HN -0.317 8.044 8.300 0.159 0.034 0.537 112 L N -3.639 117.516 121.223 -0.113 0.000 3.634 112 L HA -0.386 3.824 4.340 -0.217 0.000 0.423 112 L C -0.479 176.122 176.870 -0.448 0.000 1.253 112 L CA 0.165 54.861 54.840 -0.239 0.000 0.885 112 L CB -2.826 39.108 42.059 -0.207 0.000 1.789 112 L HN -0.708 7.313 8.230 -0.152 0.117 0.904 113 T N -2.196 112.203 114.554 -0.259 0.000 2.898 113 T HA -0.128 4.031 4.350 -0.319 0.000 0.301 113 T C 0.106 174.634 174.700 -0.288 0.000 1.049 113 T CA 0.551 62.505 62.100 -0.242 0.000 1.095 113 T CB 0.946 69.801 68.868 -0.021 0.000 0.976 113 T HN -0.282 7.889 8.240 -0.112 0.002 0.539 114 W N 2.448 123.760 121.300 0.020 0.000 2.303 114 W HA 0.185 4.984 4.660 0.020 -0.127 0.334 114 W C -0.192 176.318 176.519 -0.014 0.000 1.197 114 W CA 0.129 57.477 57.345 0.006 0.000 1.262 114 W CB 1.832 31.287 29.460 -0.008 0.000 1.153 114 W HN 0.092 8.514 8.180 0.403 0.000 0.596 115 S N -1.691 114.125 115.700 0.193 0.000 2.541 115 S HA 0.367 4.893 4.470 0.094 0.000 0.271 115 S C -1.190 173.464 174.600 0.089 0.000 1.133 115 S CA -0.859 57.398 58.200 0.095 0.000 0.876 115 S CB 3.909 67.126 63.200 0.028 0.000 1.105 115 S HN 0.909 9.253 8.310 0.219 0.098 0.470 116 S N 3.518 119.260 115.700 0.070 0.000 2.537 116 S HA 0.121 4.652 4.470 0.102 0.000 0.275 116 S C -0.547 174.100 174.600 0.079 0.000 1.272 116 S CA 0.553 58.801 58.200 0.080 0.000 1.050 116 S CB 0.789 64.027 63.200 0.063 0.000 0.961 116 S HN 0.447 8.791 8.310 0.057 0.000 0.496 117 N N 3.044 121.817 118.700 0.122 0.000 2.591 117 N HA 0.099 4.888 4.740 0.081 0.000 0.263 117 N C -2.940 172.686 175.510 0.193 0.000 1.308 117 N CA -0.888 52.232 53.050 0.116 0.000 0.837 117 N CB 3.522 42.035 38.487 0.043 0.000 1.548 117 N HN 0.535 9.012 8.380 0.161 0.000 0.493 118 E N 0.356 120.643 120.200 0.144 0.000 2.383 118 E HA 0.046 4.431 4.350 0.060 0.000 0.264 118 E C 0.752 177.486 176.600 0.223 0.000 1.050 118 E CA 0.482 56.935 56.400 0.088 0.000 0.896 118 E CB 1.337 31.017 29.700 -0.034 0.000 0.982 118 E HN 0.396 8.816 8.360 0.099 0.000 0.424 119 c N 5.184 123.862 118.600 0.131 0.000 2.376 119 c HA 0.008 4.750 4.570 0.286 0.000 0.407 119 c C -0.429 173.798 174.090 0.228 0.000 1.303 119 c CA -0.251 56.179 56.329 0.167 0.000 1.572 119 c CB -3.351 39.135 42.510 -0.040 0.000 1.706 119 c HN 0.686 8.923 8.230 0.011 0.000 0.593 120 N N -1.074 117.778 118.700 0.254 0.000 2.143 120 N HA 0.013 4.861 4.740 0.180 0.000 0.229 120 N C -1.294 174.350 175.510 0.224 0.000 1.294 120 N CA -0.176 52.987 53.050 0.188 0.000 0.883 120 N CB 1.934 40.471 38.487 0.082 0.000 1.148 120 N HN 0.106 8.501 8.380 0.269 0.147 0.511 121 K N 2.502 123.100 120.400 0.330 0.000 2.273 121 K HA 0.025 4.422 4.320 0.128 0.000 0.287 121 K C -0.354 176.407 176.600 0.267 0.000 1.089 121 K CA -1.785 54.623 56.287 0.202 0.000 0.909 121 K CB 0.052 32.593 32.500 0.068 0.000 1.123 121 K HN -0.882 7.664 8.250 0.494 0.000 0.473 122 R N 7.051 127.669 120.500 0.196 0.000 2.404 122 R HA -0.138 4.517 4.340 0.319 -0.124 0.315 122 R C -0.729 175.658 176.300 0.146 0.000 1.032 122 R CA 1.253 57.483 56.100 0.217 0.000 0.992 122 R CB -0.693 29.694 30.300 0.146 0.000 0.959 122 R HN 0.404 8.759 8.270 0.142 0.000 0.428 123 Q N 0.694 120.632 119.800 0.230 0.000 2.693 123 Q HA 0.287 4.544 4.340 -0.138 0.000 0.306 123 Q C -1.243 174.914 176.000 0.261 0.000 0.969 123 Q CA -2.389 53.435 55.803 0.035 0.000 0.757 123 Q CB 3.367 32.022 28.738 -0.138 0.000 1.494 123 Q HN -0.272 8.171 8.270 0.434 0.088 0.459 124 H N 0.215 119.433 119.070 0.247 0.000 2.801 124 H HA 0.412 5.279 4.556 0.150 -0.221 0.377 124 H C 0.471 176.054 175.328 0.424 0.000 1.304 124 H CA 1.124 57.298 56.048 0.210 0.000 1.451 124 H CB 1.045 30.851 29.762 0.073 0.000 1.474 124 H HN 0.284 8.311 8.280 -0.422 0.000 0.620 125 F N -7.271 112.965 119.950 0.476 0.000 2.672 125 F HA 0.293 5.206 4.527 0.501 -0.086 0.311 125 F C -2.965 173.100 175.800 0.441 0.000 1.113 125 F CA -1.035 57.237 58.000 0.453 0.000 0.996 125 F CB 2.039 41.268 39.000 0.381 0.000 1.286 125 F HN -0.379 7.717 8.300 -0.341 0.000 0.441 126 L N 1.344 122.895 121.223 0.547 0.000 2.317 126 L HA 0.454 5.059 4.340 0.443 0.000 0.281 126 L C -1.877 175.315 176.870 0.536 0.000 1.024 126 L CA -1.340 53.788 54.840 0.480 0.000 0.810 126 L CB 2.920 45.218 42.059 0.398 0.000 1.240 126 L HN -0.173 8.408 8.230 0.586 0.000 0.427 127 c N 7.024 125.970 118.600 0.577 0.000 2.470 127 c HA 0.539 5.402 4.570 0.307 -0.109 0.341 127 c C -2.082 172.257 174.090 0.414 0.000 1.190 127 c CA -2.419 54.170 56.329 0.434 0.000 1.904 127 c CB 2.352 45.148 42.510 0.477 0.000 2.354 127 c HN 0.210 8.823 8.230 0.637 0.000 0.509 128 K N 2.391 122.870 120.400 0.133 0.000 2.435 128 K HA 0.372 5.039 4.320 0.580 0.000 0.251 128 K C -2.141 174.365 176.600 -0.158 0.000 0.954 128 K CA -0.971 55.462 56.287 0.244 0.000 0.820 128 K CB 4.076 36.725 32.500 0.248 0.000 1.292 128 K HN 0.462 8.679 8.250 -0.055 0.000 0.436 129 Y N 0.200 120.630 120.300 0.216 0.000 2.442 129 Y HA 0.213 4.794 4.550 0.052 0.000 0.344 129 Y C -1.855 174.080 175.900 0.059 0.000 0.976 129 Y CA -0.603 57.543 58.100 0.075 0.000 1.040 129 Y CB 3.673 42.105 38.460 -0.047 0.000 1.228 129 Y HN -0.056 8.576 8.280 0.587 0.000 0.451 130 R N 3.512 124.104 120.500 0.154 0.000 2.297 130 R HA 0.435 4.835 4.340 0.101 0.000 0.308 130 R C -2.240 174.102 176.300 0.070 0.000 1.029 130 R CA -2.948 53.213 56.100 0.101 0.000 0.929 130 R CB 1.195 31.543 30.300 0.080 0.000 1.046 130 R HN 0.543 8.888 8.270 0.125 0.000 0.461 131 P HA 0.000 4.415 4.420 -0.008 0.000 0.216 131 P CA 0.000 63.107 63.100 0.012 0.000 0.800 131 P CB 0.000 31.705 31.700 0.008 0.000 0.726