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 1ao8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.280 4.350 -0.116 0.000 0.228 1 T C 0.000 174.768 174.700 0.113 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 1 T CB 0.000 68.895 68.868 0.045 0.000 0.612 2 A N 3.929 126.858 122.820 0.181 0.000 2.497 2 A HA 0.393 4.902 4.320 0.315 0.000 0.280 2 A C -2.683 175.167 177.584 0.444 0.000 1.065 2 A CA -0.036 52.172 52.037 0.285 0.000 0.781 2 A CB 2.410 21.512 19.000 0.169 0.000 1.289 2 A HN 0.318 8.539 8.150 0.118 0.000 0.415 3 F N 4.048 124.163 119.950 0.274 0.000 2.459 3 F HA 0.246 5.079 4.527 0.509 0.000 0.346 3 F C -0.721 175.437 175.800 0.597 0.000 1.128 3 F CA 0.265 58.523 58.000 0.429 0.000 1.268 3 F CB 2.237 41.384 39.000 0.246 0.000 1.161 3 F HN -0.016 8.720 8.300 0.727 0.000 0.583 4 L N 2.577 124.317 121.223 0.862 0.000 2.661 4 L HA 0.593 5.554 4.340 0.636 -0.239 0.263 4 L C -2.719 174.689 176.870 0.896 0.000 0.956 4 L CA 0.382 55.671 54.840 0.747 0.000 0.918 4 L CB 3.318 45.664 42.059 0.477 0.000 1.280 4 L HN 0.029 8.757 8.230 0.830 0.000 0.416 5 W N 1.791 123.295 121.300 0.341 0.000 3.025 5 W HA 0.506 5.370 4.660 0.340 0.000 0.343 5 W C -3.362 173.325 176.519 0.280 0.000 1.246 5 W CA -1.181 56.351 57.345 0.312 0.000 1.178 5 W CB 2.159 31.767 29.460 0.247 0.000 1.463 5 W HN 0.026 8.354 8.180 0.246 0.000 0.578 6 A N -0.059 122.906 122.820 0.241 0.000 2.343 6 A HA 0.354 4.631 4.320 -0.072 0.000 0.316 6 A C -2.005 175.751 177.584 0.286 0.000 1.104 6 A CA -1.196 50.921 52.037 0.134 0.000 0.768 6 A CB 2.243 21.390 19.000 0.245 0.000 1.213 6 A HN 0.281 8.685 8.150 0.424 0.000 0.456 7 Q N 1.323 121.218 119.800 0.159 0.000 2.605 7 Q HA 1.106 5.908 4.340 0.463 -0.184 0.296 7 Q C -1.330 174.708 176.000 0.062 0.000 1.056 7 Q CA -2.430 53.531 55.803 0.263 0.000 0.778 7 Q CB 4.092 33.007 28.738 0.294 0.000 1.497 7 Q HN -0.079 8.188 8.270 -0.006 0.000 0.443 8 D N -1.333 119.118 120.400 0.084 0.000 2.621 8 D HA 0.422 4.996 4.640 -0.110 0.000 0.255 8 D C 1.268 177.577 176.300 0.015 0.000 1.122 8 D CA -2.313 51.674 54.000 -0.022 0.000 1.096 8 D CB 2.728 43.554 40.800 0.044 0.000 1.282 8 D HN -0.422 8.079 8.370 0.218 0.000 0.619 9 R N -2.581 117.907 120.500 -0.020 0.000 2.200 9 R HA -0.263 4.052 4.340 -0.041 0.000 0.234 9 R C 0.176 176.481 176.300 0.007 0.000 1.127 9 R CA 2.646 58.729 56.100 -0.028 0.000 0.989 9 R CB -0.720 29.547 30.300 -0.056 0.000 0.869 9 R HN 0.390 8.634 8.270 -0.043 0.000 0.459 10 D N -3.758 116.672 120.400 0.049 0.000 2.305 10 D HA -0.000 4.666 4.640 0.044 0.000 0.206 10 D C 0.195 176.554 176.300 0.100 0.000 0.974 10 D CA 1.140 55.183 54.000 0.073 0.000 0.871 10 D CB 0.891 41.755 40.800 0.105 0.000 0.947 10 D HN -0.718 7.846 8.370 0.068 -0.153 0.516 11 G N -2.003 106.875 108.800 0.130 0.000 2.213 11 G HA2 -0.403 3.893 3.960 0.163 0.000 0.226 11 G HA3 -0.403 3.637 3.960 0.133 0.000 0.226 11 G C -0.956 174.077 174.900 0.222 0.000 0.992 11 G CA -0.036 45.160 45.100 0.160 0.000 0.632 11 G HN -0.312 8.039 8.290 0.131 0.017 0.511 12 L N 1.189 122.563 121.223 0.252 0.000 2.506 12 L HA -0.137 4.490 4.340 0.208 -0.162 0.281 12 L C -0.654 176.445 176.870 0.381 0.000 1.228 12 L CA 1.519 56.531 54.840 0.286 0.000 0.850 12 L CB 0.983 43.244 42.059 0.336 0.000 1.110 12 L HN -0.810 7.550 8.230 0.238 0.013 0.496 13 I N -4.707 116.026 120.570 0.272 0.000 3.597 13 I HA 0.725 5.314 4.170 0.442 -0.154 0.323 13 I C -0.865 175.288 176.117 0.060 0.000 1.535 13 I CA -1.433 60.042 61.300 0.291 0.000 1.028 13 I CB 1.103 39.309 38.000 0.344 0.000 1.354 13 I HN 0.137 8.345 8.210 0.180 0.110 0.544 14 G N -0.809 107.921 108.800 -0.117 0.000 2.356 14 G HA2 -0.079 3.592 3.960 -0.482 0.000 0.300 14 G HA3 -0.079 3.763 3.960 -0.197 0.000 0.300 14 G C -3.074 171.674 174.900 -0.252 0.000 1.331 14 G CA 0.118 45.050 45.100 -0.281 0.000 0.905 14 G HN -0.716 7.541 8.290 -0.055 0.000 0.587 15 K N 0.237 120.435 120.400 -0.337 0.000 2.589 15 K HA 0.290 4.485 4.320 -0.209 0.000 0.253 15 K C -1.504 174.718 176.600 -0.630 0.000 0.974 15 K CA -0.161 55.929 56.287 -0.328 0.000 0.835 15 K CB 2.887 35.262 32.500 -0.209 0.000 1.272 15 K HN 0.490 8.394 8.250 -0.404 0.104 0.444 16 D N 3.951 124.104 120.400 -0.411 0.000 2.911 16 D HA -0.347 4.159 4.640 -0.223 0.000 0.227 16 D C 0.266 176.288 176.300 -0.463 0.000 1.164 16 D CA 1.548 55.304 54.000 -0.406 0.000 0.782 16 D CB -0.873 39.698 40.800 -0.381 0.000 1.094 16 D HN 0.995 9.215 8.370 -0.250 0.000 0.425 17 G N -4.370 104.198 108.800 -0.387 0.000 2.454 17 G HA2 -0.482 3.351 3.960 -0.213 0.000 0.225 17 G HA3 -0.482 3.350 3.960 -0.214 0.000 0.225 17 G C -1.298 173.432 174.900 -0.284 0.000 1.138 17 G CA 0.462 45.398 45.100 -0.273 0.000 0.667 17 G HN 0.195 8.249 8.290 -0.342 0.031 0.512 18 H N -0.937 118.041 119.070 -0.152 0.000 2.495 18 H HA 0.322 4.770 4.556 -0.181 0.000 0.350 18 H C -0.229 174.954 175.328 -0.241 0.000 1.202 18 H CA -2.166 53.776 56.048 -0.177 0.000 1.322 18 H CB 0.893 30.569 29.762 -0.144 0.000 1.544 18 H HN -0.958 6.672 8.280 -0.929 0.093 0.565 19 L N -0.081 121.073 121.223 -0.115 0.000 2.417 19 L HA 0.080 4.079 4.340 -0.568 0.000 0.268 19 L C -0.797 175.873 176.870 -0.333 0.000 1.158 19 L CA -0.849 53.729 54.840 -0.438 0.000 0.819 19 L CB 0.131 41.834 42.059 -0.593 0.000 1.112 19 L HN 0.435 8.626 8.230 -0.065 0.000 0.458 20 P HA 0.068 4.464 4.420 -0.041 0.000 0.219 20 P C -0.652 176.530 177.300 -0.197 0.000 1.154 20 P CA 1.140 64.089 63.100 -0.251 0.000 0.826 20 P CB 0.300 31.912 31.700 -0.147 0.000 0.795 21 W N -2.772 118.394 121.300 -0.222 0.000 2.615 21 W HA 0.193 4.770 4.660 -0.137 0.000 0.423 21 W C -1.418 175.061 176.519 -0.066 0.000 1.666 21 W CA -1.274 55.908 57.345 -0.272 0.000 1.717 21 W CB 0.228 29.204 29.460 -0.807 0.000 1.696 21 W HN -0.602 6.706 8.180 -1.452 0.000 0.701 22 H N 1.234 120.441 119.070 0.227 0.000 3.177 22 H HA 0.139 4.732 4.556 0.062 0.000 0.314 22 H C -1.623 173.790 175.328 0.143 0.000 1.059 22 H CA 0.203 56.324 56.048 0.123 0.000 1.515 22 H CB 0.811 30.600 29.762 0.044 0.000 1.672 22 H HN -0.006 8.511 8.280 0.395 0.000 0.514 23 L N 7.457 128.608 121.223 -0.121 0.000 2.504 23 L HA 0.498 4.747 4.340 -0.151 0.000 0.249 23 L C -1.120 175.538 176.870 -0.352 0.000 1.120 23 L CA -3.686 51.039 54.840 -0.192 0.000 0.997 23 L CB 0.746 42.718 42.059 -0.145 0.000 1.349 23 L HN 0.262 8.460 8.230 -0.054 0.000 0.439 24 P HA -0.299 3.815 4.420 -0.510 0.000 0.217 24 P C 1.003 178.003 177.300 -0.501 0.000 1.148 24 P CA 2.488 65.330 63.100 -0.430 0.000 0.834 24 P CB -0.241 31.351 31.700 -0.181 0.000 0.783 25 D N -4.188 116.047 120.400 -0.274 0.000 2.117 25 D HA -0.344 4.399 4.640 0.171 0.000 0.197 25 D C 1.467 177.710 176.300 -0.096 0.000 0.987 25 D CA 3.369 57.307 54.000 -0.104 0.000 0.829 25 D CB -0.326 40.393 40.800 -0.135 0.000 0.961 25 D HN 0.063 8.269 8.370 -0.228 0.027 0.460 26 D N -0.134 120.160 120.400 -0.177 0.000 2.219 26 D HA -0.205 4.609 4.640 0.290 0.000 0.205 26 D C 2.338 178.689 176.300 0.085 0.000 0.970 26 D CA 2.571 56.609 54.000 0.063 0.000 0.851 26 D CB 0.140 40.956 40.800 0.027 0.000 0.943 26 D HN -0.278 7.812 8.370 -0.299 0.100 0.488 27 L N -2.204 118.942 121.223 -0.129 0.000 2.141 27 L HA -0.353 4.009 4.340 0.037 0.000 0.209 27 L C 1.931 178.811 176.870 0.017 0.000 1.094 27 L CA 2.854 57.640 54.840 -0.090 0.000 0.763 27 L CB -0.132 41.782 42.059 -0.241 0.000 0.908 27 L HN -0.662 7.278 8.230 -0.270 0.128 0.437 28 H N -2.455 116.699 119.070 0.139 0.000 2.462 28 H HA -0.194 4.419 4.556 0.095 0.000 0.292 28 H C 2.453 177.872 175.328 0.152 0.000 1.049 28 H CA 2.461 58.584 56.048 0.125 0.000 1.334 28 H CB -0.296 29.533 29.762 0.112 0.000 1.404 28 H HN -0.678 7.239 8.280 -0.397 0.124 0.544 29 Y N 0.791 121.170 120.300 0.131 0.000 2.365 29 Y HA -0.272 4.250 4.550 -0.045 0.000 0.293 29 Y C 1.055 176.991 175.900 0.060 0.000 1.119 29 Y CA 1.722 59.825 58.100 0.005 0.000 1.203 29 Y CB -0.126 38.239 38.460 -0.158 0.000 1.026 29 Y HN -0.807 7.554 8.280 0.358 0.134 0.549 30 F N 0.719 120.674 119.950 0.009 0.000 2.146 30 F HA -0.396 4.082 4.527 -0.083 0.000 0.298 30 F C 1.539 177.280 175.800 -0.098 0.000 1.096 30 F CA 3.585 61.556 58.000 -0.049 0.000 1.275 30 F CB 0.310 39.325 39.000 0.024 0.000 1.008 30 F HN -0.295 8.136 8.300 0.371 0.091 0.480 31 R N -0.478 120.026 120.500 0.007 0.000 2.120 31 R HA -0.371 3.886 4.340 -0.138 0.000 0.234 31 R C 1.819 178.003 176.300 -0.193 0.000 1.123 31 R CA 3.387 59.435 56.100 -0.086 0.000 0.975 31 R CB -0.166 30.162 30.300 0.046 0.000 0.866 31 R HN -0.452 7.923 8.270 0.175 0.000 0.446 32 A N -3.306 119.388 122.820 -0.210 0.000 2.016 32 A HA -0.083 4.134 4.320 -0.172 0.000 0.217 32 A C 0.844 178.213 177.584 -0.359 0.000 1.162 32 A CA 1.905 53.795 52.037 -0.246 0.000 0.662 32 A CB -0.126 18.741 19.000 -0.222 0.000 0.812 32 A HN -0.690 7.250 8.150 -0.166 0.110 0.450 33 Q N -4.583 114.914 119.800 -0.505 0.000 2.242 33 Q HA 0.111 4.227 4.340 -0.373 0.000 0.246 33 Q C -0.361 175.361 176.000 -0.463 0.000 0.883 33 Q CA -0.128 55.390 55.803 -0.475 0.000 0.984 33 Q CB -0.299 28.114 28.738 -0.543 0.000 1.096 33 Q HN -0.475 7.336 8.270 -0.543 0.133 0.452 34 T N -4.350 109.943 114.554 -0.434 0.000 3.608 34 T HA 0.066 4.209 4.350 -0.346 0.000 0.293 34 T C -0.489 174.062 174.700 -0.248 0.000 0.933 34 T CA 0.925 62.780 62.100 -0.409 0.000 1.081 34 T CB 2.257 70.726 68.868 -0.665 0.000 1.166 34 T HN -0.605 7.318 8.240 -0.371 0.094 0.500 35 V N 1.708 121.490 119.914 -0.219 0.000 2.557 35 V HA -0.332 3.887 4.120 -0.121 -0.171 0.301 35 V C 1.008 177.030 176.094 -0.120 0.000 1.026 35 V CA 0.959 63.175 62.300 -0.139 0.000 1.137 35 V CB -1.486 30.269 31.823 -0.113 0.000 0.917 35 V HN -0.491 7.546 8.190 -0.255 0.000 0.484 36 G N 6.563 115.304 108.800 -0.098 0.000 2.258 36 G HA2 -0.360 3.550 3.960 -0.084 0.000 0.233 36 G HA3 -0.360 3.548 3.960 -0.088 0.000 0.233 36 G C -1.257 173.591 174.900 -0.087 0.000 1.006 36 G CA 0.328 45.374 45.100 -0.089 0.000 0.620 36 G HN 0.122 8.358 8.290 -0.089 0.000 0.511 37 K N -0.493 119.851 120.400 -0.093 0.000 2.380 37 K HA 0.344 4.629 4.320 -0.058 0.000 0.243 37 K C -1.575 174.997 176.600 -0.047 0.000 1.071 37 K CA -1.820 54.424 56.287 -0.072 0.000 0.942 37 K CB 2.643 35.089 32.500 -0.090 0.000 1.324 37 K HN -0.429 7.552 8.250 -0.114 0.200 0.517 38 I N -0.927 119.632 120.570 -0.019 0.000 2.331 38 I HA 0.070 4.264 4.170 0.040 0.000 0.292 38 I C -1.312 174.784 176.117 -0.035 0.000 0.998 38 I CA -0.484 60.827 61.300 0.019 0.000 1.267 38 I CB 1.028 39.082 38.000 0.089 0.000 1.386 38 I HN -0.321 7.873 8.210 -0.026 0.000 0.476 39 M N 7.569 127.148 119.600 -0.036 0.000 2.233 39 M HA 0.190 4.638 4.480 -0.054 0.000 0.355 39 M C -2.079 174.217 176.300 -0.007 0.000 1.191 39 M CA -0.000 55.280 55.300 -0.033 0.000 1.101 39 M CB 2.422 35.006 32.600 -0.027 0.000 1.592 39 M HN -0.210 8.067 8.290 -0.020 0.000 0.461 40 V N 6.314 126.225 119.914 -0.004 0.000 2.350 40 V HA 0.399 4.654 4.120 -0.018 -0.146 0.285 40 V C -1.465 174.645 176.094 0.027 0.000 1.014 40 V CA -2.175 60.115 62.300 -0.016 0.000 0.831 40 V CB 0.034 31.801 31.823 -0.093 0.000 1.000 40 V HN 0.157 8.347 8.190 0.001 0.000 0.433 41 V N 3.123 123.074 119.914 0.062 0.000 2.962 41 V HA 0.914 5.218 4.120 0.032 -0.164 0.313 41 V C -1.028 175.062 176.094 -0.006 0.000 1.099 41 V CA -3.573 58.784 62.300 0.095 0.000 0.971 41 V CB 2.965 35.007 31.823 0.365 0.000 1.028 41 V HN 0.497 8.712 8.190 0.041 0.000 0.430 42 G N -0.126 108.635 108.800 -0.066 0.000 2.509 42 G HA2 0.417 4.449 3.960 -0.144 0.000 0.269 42 G HA3 0.417 4.289 3.960 -0.147 0.000 0.269 42 G C -0.414 174.416 174.900 -0.117 0.000 1.416 42 G CA -1.275 43.750 45.100 -0.125 0.000 1.052 42 G HN -0.318 7.925 8.290 -0.077 0.000 0.542 43 R N 0.918 121.322 120.500 -0.159 0.000 2.100 43 R HA -0.225 4.007 4.340 -0.180 0.000 0.220 43 R C 1.858 178.093 176.300 -0.109 0.000 1.091 43 R CA 2.865 58.865 56.100 -0.168 0.000 0.986 43 R CB 0.015 30.180 30.300 -0.224 0.000 0.888 43 R HN 0.458 8.628 8.270 -0.166 0.000 0.444 44 R N -1.569 118.856 120.500 -0.125 0.000 2.115 44 R HA -0.214 4.055 4.340 -0.120 0.000 0.230 44 R C 1.014 177.185 176.300 -0.214 0.000 1.111 44 R CA 3.044 59.062 56.100 -0.138 0.000 0.976 44 R CB -0.621 29.606 30.300 -0.122 0.000 0.870 44 R HN 0.309 8.503 8.270 -0.127 0.000 0.445 45 T N -1.084 113.330 114.554 -0.234 0.000 3.009 45 T HA -0.142 3.920 4.350 -0.480 0.000 0.258 45 T C 0.908 175.106 174.700 -0.836 0.000 1.063 45 T CA 3.260 65.100 62.100 -0.433 0.000 1.139 45 T CB -0.149 68.593 68.868 -0.210 0.000 0.890 45 T HN -0.307 7.812 8.240 -0.167 0.020 0.471 46 Y N 2.655 122.673 120.300 -0.470 0.000 2.145 46 Y HA -0.412 4.154 4.550 0.028 0.000 0.286 46 Y C 2.119 177.849 175.900 -0.283 0.000 1.145 46 Y CA 3.190 61.148 58.100 -0.238 0.000 1.148 46 Y CB 0.079 38.526 38.460 -0.023 0.000 0.981 46 Y HN -0.534 7.625 8.280 -0.059 0.086 0.507 47 E N -3.839 116.223 120.200 -0.231 0.000 2.274 47 E HA -0.278 3.953 4.350 -0.199 0.000 0.194 47 E C 0.459 176.885 176.600 -0.290 0.000 0.996 47 E CA 1.928 58.205 56.400 -0.205 0.000 0.840 47 E CB -0.245 29.415 29.700 -0.066 0.000 0.772 47 E HN -0.662 7.636 8.360 -0.103 0.000 0.491 48 S N -1.754 113.667 115.700 -0.466 0.000 2.419 48 S HA -0.204 4.136 4.470 -0.217 0.000 0.233 48 S C 0.709 175.118 174.600 -0.318 0.000 1.016 48 S CA 1.394 59.356 58.200 -0.398 0.000 0.974 48 S CB 0.122 63.034 63.200 -0.481 0.000 0.786 48 S HN -0.771 7.065 8.310 -0.556 0.140 0.492 49 F N -0.012 119.870 119.950 -0.114 0.000 2.459 49 F HA -0.005 4.469 4.527 -0.089 0.000 0.346 49 F C -1.615 174.119 175.800 -0.109 0.000 1.128 49 F CA -2.444 55.487 58.000 -0.115 0.000 1.268 49 F CB -0.793 38.121 39.000 -0.144 0.000 1.161 49 F HN -0.874 6.794 8.300 -1.006 0.028 0.583 50 P HA -0.056 4.373 4.420 0.016 0.000 0.214 50 P C -0.176 177.142 177.300 0.029 0.000 1.167 50 P CA 1.003 64.129 63.100 0.044 0.000 0.882 50 P CB 0.787 32.509 31.700 0.037 0.000 0.777 51 K N 0.029 120.449 120.400 0.035 0.000 2.264 51 K HA 0.136 4.460 4.320 0.006 0.000 0.277 51 K C -1.450 175.149 176.600 -0.002 0.000 1.067 51 K CA -0.722 55.572 56.287 0.011 0.000 0.900 51 K CB 0.418 32.923 32.500 0.010 0.000 1.124 51 K HN -0.052 8.228 8.250 0.050 0.000 0.469 52 R N 3.370 123.859 120.500 -0.019 0.000 2.670 52 R HA 0.452 4.770 4.340 -0.037 0.000 0.289 52 R C -1.920 174.394 176.300 0.024 0.000 0.965 52 R CA -2.295 53.780 56.100 -0.042 0.000 0.899 52 R CB 0.706 30.894 30.300 -0.186 0.000 1.173 52 R HN 0.216 8.478 8.270 -0.014 0.000 0.456 53 P HA 0.149 4.665 4.420 0.159 0.000 0.277 53 P C -1.788 175.542 177.300 0.051 0.000 1.271 53 P CA -1.087 62.093 63.100 0.133 0.000 0.795 53 P CB 0.893 32.711 31.700 0.197 0.000 1.101 54 L N -0.456 120.788 121.223 0.036 0.000 2.278 54 L HA 0.266 4.575 4.340 -0.052 0.000 0.287 54 L C -1.396 175.465 176.870 -0.014 0.000 1.072 54 L CA -1.826 52.988 54.840 -0.043 0.000 0.819 54 L CB 0.214 42.182 42.059 -0.152 0.000 1.176 54 L HN 0.132 8.428 8.230 0.110 0.000 0.435 55 P HA 0.189 4.610 4.420 0.000 0.000 0.279 55 P C -0.348 176.937 177.300 -0.025 0.000 1.282 55 P CA -0.900 62.194 63.100 -0.009 0.000 0.788 55 P CB 0.782 32.480 31.700 -0.004 0.000 1.139 56 E N -6.792 113.393 120.200 -0.025 0.000 4.153 56 E HA -0.457 3.871 4.350 -0.036 0.000 0.376 56 E C -1.186 175.383 176.600 -0.053 0.000 0.598 56 E CA 1.947 58.324 56.400 -0.040 0.000 1.343 56 E CB -0.956 28.717 29.700 -0.045 0.000 1.793 56 E HN 0.700 9.050 8.360 -0.017 0.000 0.392 57 R N -5.370 115.103 120.500 -0.045 0.000 2.712 57 R HA 0.281 4.592 4.340 -0.048 0.000 0.272 57 R C -1.330 174.961 176.300 -0.015 0.000 1.032 57 R CA -1.378 54.693 56.100 -0.048 0.000 0.874 57 R CB 1.643 31.892 30.300 -0.085 0.000 1.256 57 R HN -0.826 7.326 8.270 -0.033 0.098 0.468 58 T N 1.409 115.969 114.554 0.010 0.000 2.918 58 T HA 0.044 4.423 4.350 0.049 0.000 0.302 58 T C -0.910 173.799 174.700 0.014 0.000 1.045 58 T CA 1.012 63.140 62.100 0.047 0.000 1.114 58 T CB 0.773 69.730 68.868 0.149 0.000 0.965 58 T HN -0.065 8.179 8.240 0.006 0.000 0.540 59 N N 4.019 122.720 118.700 0.002 0.000 2.408 59 N HA 0.170 4.926 4.740 0.027 0.000 0.280 59 N C -1.632 173.824 175.510 -0.090 0.000 1.002 59 N CA -0.061 52.992 53.050 0.004 0.000 0.907 59 N CB 2.023 40.559 38.487 0.081 0.000 1.161 59 N HN 0.418 8.799 8.380 0.001 0.000 0.488 60 V N 5.005 124.866 119.914 -0.088 0.000 2.325 60 V HA 0.203 4.181 4.120 -0.236 0.000 0.280 60 V C -1.838 174.165 176.094 -0.151 0.000 1.016 60 V CA -1.393 60.811 62.300 -0.160 0.000 0.818 60 V CB 0.197 31.941 31.823 -0.132 0.000 1.019 60 V HN 0.132 8.307 8.190 -0.025 0.000 0.434 61 V N 9.255 129.020 119.914 -0.248 0.000 2.439 61 V HA 0.670 4.900 4.120 -0.222 -0.243 0.282 61 V C -1.628 174.314 176.094 -0.254 0.000 1.039 61 V CA -1.005 61.116 62.300 -0.297 0.000 0.913 61 V CB 1.181 32.691 31.823 -0.522 0.000 0.983 61 V HN 0.269 8.291 8.190 -0.279 0.000 0.460 62 L N 8.234 129.339 121.223 -0.197 0.000 2.372 62 L HA 0.839 5.257 4.340 -0.201 -0.199 0.274 62 L C -1.521 175.231 176.870 -0.197 0.000 0.988 62 L CA -0.987 53.747 54.840 -0.176 0.000 0.833 62 L CB 3.355 45.350 42.059 -0.107 0.000 1.236 62 L HN -0.034 8.091 8.230 -0.175 0.000 0.410 63 T N 5.555 120.033 114.554 -0.128 0.000 2.778 63 T HA 0.260 4.428 4.350 -0.302 0.000 0.293 63 T C -1.320 173.256 174.700 -0.207 0.000 1.144 63 T CA -1.856 60.127 62.100 -0.195 0.000 1.010 63 T CB 2.041 70.812 68.868 -0.161 0.000 1.325 63 T HN -0.092 8.168 8.240 0.033 0.000 0.515 64 H N -0.955 118.084 119.070 -0.052 0.000 2.550 64 H HA 0.200 4.709 4.556 -0.078 0.000 0.304 64 H C -0.787 174.441 175.328 -0.167 0.000 1.086 64 H CA -0.436 55.557 56.048 -0.092 0.000 1.089 64 H CB -0.199 29.518 29.762 -0.076 0.000 1.528 64 H HN 0.259 8.484 8.280 -0.091 0.000 0.539 65 Q N -0.636 119.063 119.800 -0.169 0.000 2.301 65 Q HA 0.149 4.413 4.340 -0.127 0.000 0.267 65 Q C -0.864 174.832 176.000 -0.508 0.000 1.035 65 Q CA -0.814 54.866 55.803 -0.205 0.000 0.856 65 Q CB 1.960 30.655 28.738 -0.072 0.000 1.337 65 Q HN -0.303 7.773 8.270 -0.171 0.092 0.450 66 E N 3.852 123.877 120.200 -0.291 0.000 2.869 66 E HA 0.162 4.229 4.350 -0.472 0.000 0.207 66 E C -1.410 175.163 176.600 -0.045 0.000 0.986 66 E CA 0.237 56.482 56.400 -0.258 0.000 1.131 66 E CB 0.057 29.661 29.700 -0.161 0.000 1.098 66 E HN 0.316 8.581 8.360 -0.157 0.000 0.459 67 D N -1.687 118.725 120.400 0.021 0.000 2.822 67 D HA 0.118 4.791 4.640 0.054 0.000 0.327 67 D C -1.280 175.100 176.300 0.133 0.000 1.577 67 D CA 0.253 54.292 54.000 0.065 0.000 0.785 67 D CB 0.354 41.175 40.800 0.035 0.000 1.199 67 D HN -0.128 8.186 8.370 0.016 0.065 0.443 68 Y N 0.927 121.255 120.300 0.047 0.000 2.326 68 Y HA 0.065 4.642 4.550 0.044 0.000 0.324 68 Y C -1.078 174.852 175.900 0.050 0.000 1.291 68 Y CA -0.226 57.908 58.100 0.058 0.000 1.348 68 Y CB 1.066 39.578 38.460 0.086 0.000 1.294 68 Y HN -0.428 8.026 8.280 0.290 0.000 0.525 69 Q N 2.382 121.769 119.800 -0.687 0.000 2.345 69 Q HA 0.287 4.535 4.340 -0.154 0.000 0.275 69 Q C -2.147 173.600 176.000 -0.421 0.000 1.063 69 Q CA -0.580 55.004 55.803 -0.365 0.000 0.819 69 Q CB 3.104 31.697 28.738 -0.241 0.000 1.356 69 Q HN 0.361 7.617 8.270 -1.690 0.000 0.418 70 A N 1.463 124.200 122.820 -0.138 0.000 2.512 70 A HA 0.162 4.477 4.320 -0.009 0.000 0.290 70 A C -2.030 175.568 177.584 0.023 0.000 1.041 70 A CA 0.155 52.187 52.037 -0.009 0.000 0.911 70 A CB 1.477 20.545 19.000 0.114 0.000 1.407 70 A HN -0.032 8.067 8.150 -0.084 0.000 0.398 71 Q N 4.236 124.052 119.800 0.026 0.000 2.369 71 Q HA -0.068 4.282 4.340 0.017 0.000 0.247 71 Q C 0.392 176.421 176.000 0.049 0.000 1.083 71 Q CA 0.271 56.090 55.803 0.027 0.000 0.905 71 Q CB -0.649 28.099 28.738 0.016 0.000 1.305 71 Q HN 0.418 8.701 8.270 0.021 0.000 0.465 72 G N 2.383 111.210 108.800 0.046 0.000 2.481 72 G HA2 -0.202 3.783 3.960 0.042 0.000 0.200 72 G HA3 -0.202 3.796 3.960 0.064 0.000 0.200 72 G C -1.645 173.290 174.900 0.059 0.000 1.012 72 G CA -0.358 44.774 45.100 0.054 0.000 0.676 72 G HN 0.025 8.334 8.290 0.033 0.000 0.488 73 A N 0.690 123.556 122.820 0.077 0.000 2.264 73 A HA 0.063 4.522 4.320 0.042 -0.114 0.304 73 A C -0.746 176.811 177.584 -0.045 0.000 1.100 73 A CA -0.862 51.199 52.037 0.040 0.000 0.839 73 A CB 2.006 21.057 19.000 0.086 0.000 1.121 73 A HN -0.648 7.496 8.150 0.096 0.064 0.496 74 V N 0.466 120.307 119.914 -0.122 0.000 2.439 74 V HA 0.091 4.134 4.120 -0.127 0.000 0.282 74 V C -0.863 175.107 176.094 -0.207 0.000 1.039 74 V CA -0.923 61.270 62.300 -0.178 0.000 0.913 74 V CB 1.148 32.786 31.823 -0.307 0.000 0.983 74 V HN -0.198 7.913 8.190 -0.132 0.000 0.460 75 V N 8.012 127.823 119.914 -0.172 0.000 2.328 75 V HA 0.136 4.105 4.120 -0.252 0.000 0.278 75 V C -0.577 175.284 176.094 -0.389 0.000 1.021 75 V CA -1.521 60.646 62.300 -0.221 0.000 0.838 75 V CB -0.356 31.440 31.823 -0.045 0.000 0.999 75 V HN 0.257 8.370 8.190 -0.129 0.000 0.447 76 V N 5.033 124.615 119.914 -0.554 0.000 3.001 76 V HA 0.543 4.393 4.120 -0.451 0.000 0.314 76 V C -1.482 174.124 176.094 -0.814 0.000 1.099 76 V CA -2.653 59.323 62.300 -0.541 0.000 0.989 76 V CB 3.087 34.753 31.823 -0.262 0.000 1.040 76 V HN 0.110 8.002 8.190 -0.498 0.000 0.434 77 H N -0.467 118.578 119.070 -0.041 0.000 2.907 77 H HA 0.381 4.875 4.556 -0.102 0.000 0.233 77 H C -1.485 173.825 175.328 -0.030 0.000 1.285 77 H CA -0.470 55.545 56.048 -0.054 0.000 0.981 77 H CB 0.640 30.385 29.762 -0.028 0.000 2.255 77 H HN 0.005 8.186 8.280 -0.165 0.000 0.601 78 D N -0.174 120.248 120.400 0.037 0.000 2.990 78 D HA 0.110 4.770 4.640 0.034 0.000 0.227 78 D C -0.073 176.251 176.300 0.040 0.000 1.249 78 D CA -1.030 52.992 54.000 0.036 0.000 0.891 78 D CB 1.876 42.702 40.800 0.043 0.000 1.647 78 D HN -0.681 7.684 8.370 -0.010 0.000 0.530 79 V N 4.799 124.717 119.914 0.007 0.000 2.343 79 V HA -0.333 3.879 4.120 0.153 0.000 0.247 79 V C 1.268 177.409 176.094 0.079 0.000 1.051 79 V CA 2.951 65.274 62.300 0.038 0.000 1.036 79 V CB 0.042 31.793 31.823 -0.120 0.000 0.654 79 V HN 0.641 8.817 8.190 -0.024 0.000 0.451 80 A N -1.312 121.507 122.820 -0.001 0.000 1.972 80 A HA -0.288 4.021 4.320 -0.018 0.000 0.219 80 A C 1.383 179.056 177.584 0.147 0.000 1.169 80 A CA 3.188 55.245 52.037 0.034 0.000 0.635 80 A CB -0.889 18.113 19.000 0.004 0.000 0.810 80 A HN 0.036 8.445 8.150 -0.024 -0.273 0.446 81 A N -1.103 121.788 122.820 0.119 0.000 1.877 81 A HA -0.232 4.153 4.320 0.108 0.000 0.216 81 A C 2.139 179.828 177.584 0.174 0.000 1.186 81 A CA 2.948 55.054 52.037 0.116 0.000 0.620 81 A CB -0.868 18.166 19.000 0.055 0.000 0.822 81 A HN -0.424 7.799 8.150 0.085 -0.022 0.443 82 V N -1.539 118.506 119.914 0.219 0.000 2.490 82 V HA -0.408 3.792 4.120 0.134 0.000 0.250 82 V C 2.096 178.366 176.094 0.294 0.000 1.061 82 V CA 3.558 66.001 62.300 0.239 0.000 1.064 82 V CB -0.718 31.297 31.823 0.320 0.000 0.670 82 V HN -0.499 7.820 8.190 0.215 0.000 0.461 83 F N 0.217 120.227 119.950 0.101 0.000 2.128 83 F HA -0.337 4.217 4.527 0.046 0.000 0.295 83 F C 1.410 177.236 175.800 0.044 0.000 1.100 83 F CA 3.550 61.591 58.000 0.069 0.000 1.260 83 F CB -0.769 38.282 39.000 0.084 0.000 1.009 83 F HN -0.469 8.083 8.300 0.606 0.111 0.476 84 A N -0.520 122.444 122.820 0.239 0.000 1.933 84 A HA -0.338 4.032 4.320 0.082 0.000 0.218 84 A C 1.774 179.374 177.584 0.026 0.000 1.175 84 A CA 3.117 55.218 52.037 0.107 0.000 0.628 84 A CB -1.074 17.985 19.000 0.098 0.000 0.814 84 A HN 0.467 8.785 8.150 0.281 0.000 0.444 85 Y N -0.740 119.527 120.300 -0.055 0.000 2.242 85 Y HA -0.453 3.973 4.550 -0.208 0.000 0.291 85 Y C 1.222 176.979 175.900 -0.237 0.000 1.137 85 Y CA 3.654 61.659 58.100 -0.157 0.000 1.181 85 Y CB 0.226 38.629 38.460 -0.095 0.000 0.989 85 Y HN -0.247 8.159 8.280 0.231 0.013 0.527 86 A N -1.943 120.863 122.820 -0.025 0.000 1.930 86 A HA -0.245 4.044 4.320 -0.053 0.000 0.215 86 A C 1.978 179.467 177.584 -0.157 0.000 1.176 86 A CA 2.338 54.314 52.037 -0.102 0.000 0.632 86 A CB -0.541 18.363 19.000 -0.160 0.000 0.819 86 A HN -0.397 7.700 8.150 0.062 0.090 0.445 87 K N -1.876 118.443 120.400 -0.135 0.000 2.148 87 K HA -0.303 3.967 4.320 -0.083 0.000 0.204 87 K C 1.636 178.153 176.600 -0.139 0.000 1.050 87 K CA 2.407 58.634 56.287 -0.099 0.000 0.942 87 K CB -0.113 32.364 32.500 -0.037 0.000 0.724 87 K HN 0.024 8.217 8.250 -0.096 0.000 0.446 88 Q N -4.498 115.146 119.800 -0.260 0.000 2.226 88 Q HA -0.197 4.033 4.340 -0.183 0.000 0.204 88 Q C 0.220 176.076 176.000 -0.240 0.000 0.975 88 Q CA 1.701 57.312 55.803 -0.320 0.000 0.866 88 Q CB 0.496 28.901 28.738 -0.554 0.000 0.915 88 Q HN -0.697 7.380 8.270 -0.296 0.015 0.440 89 H N -2.024 116.934 119.070 -0.188 0.000 2.661 89 H HA 0.206 4.680 4.556 -0.137 0.000 0.290 89 H C -0.991 174.276 175.328 -0.101 0.000 1.082 89 H CA -3.184 52.774 56.048 -0.150 0.000 1.234 89 H CB 0.643 30.304 29.762 -0.170 0.000 1.387 89 H HN -0.672 7.258 8.280 -0.343 0.144 0.476 90 P HA 0.026 4.443 4.420 -0.006 0.000 0.224 90 P C -0.425 176.873 177.300 -0.004 0.000 1.157 90 P CA 1.380 64.483 63.100 0.004 0.000 0.799 90 P CB 0.325 32.023 31.700 -0.003 0.000 0.809 91 D N -1.826 118.569 120.400 -0.009 0.000 2.460 91 D HA 0.214 4.838 4.640 -0.026 0.000 0.229 91 D C -1.124 175.154 176.300 -0.037 0.000 1.170 91 D CA 0.142 54.124 54.000 -0.030 0.000 0.827 91 D CB -0.348 40.423 40.800 -0.048 0.000 0.973 91 D HN 0.402 8.741 8.370 -0.000 0.030 0.496 92 Q N -3.911 115.880 119.800 -0.015 0.000 2.495 92 Q HA 0.181 4.498 4.340 -0.038 0.000 0.287 92 Q C -2.035 173.953 176.000 -0.021 0.000 1.078 92 Q CA -1.141 54.652 55.803 -0.017 0.000 0.793 92 Q CB 3.973 32.723 28.738 0.019 0.000 1.459 92 Q HN -0.912 7.261 8.270 0.001 0.098 0.422 93 E N -0.676 119.504 120.200 -0.034 0.000 2.312 93 E HA 0.337 4.651 4.350 -0.060 0.000 0.267 93 E C -1.653 174.905 176.600 -0.070 0.000 0.894 93 E CA -1.312 55.057 56.400 -0.051 0.000 0.773 93 E CB 2.903 32.579 29.700 -0.039 0.000 1.241 93 E HN 0.203 8.541 8.360 -0.037 0.000 0.432 94 L N 3.422 124.576 121.223 -0.115 0.000 2.283 94 L HA 0.020 4.278 4.340 -0.137 0.000 0.287 94 L C -1.427 175.370 176.870 -0.121 0.000 1.073 94 L CA 0.061 54.801 54.840 -0.166 0.000 0.822 94 L CB 0.692 42.559 42.059 -0.320 0.000 1.186 94 L HN 0.388 8.542 8.230 -0.126 0.000 0.436 95 V N 7.383 127.241 119.914 -0.093 0.000 2.370 95 V HA 0.276 4.570 4.120 0.022 -0.161 0.283 95 V C -1.241 174.828 176.094 -0.042 0.000 1.023 95 V CA -1.813 60.469 62.300 -0.030 0.000 0.857 95 V CB 0.893 32.693 31.823 -0.039 0.000 0.985 95 V HN 0.148 8.280 8.190 -0.096 0.000 0.443 96 I N 6.893 127.452 120.570 -0.019 0.000 2.297 96 I HA 0.093 4.152 4.170 -0.185 0.000 0.291 96 I C -0.812 175.316 176.117 0.018 0.000 1.033 96 I CA -2.374 58.843 61.300 -0.138 0.000 1.253 96 I CB -1.909 35.882 38.000 -0.348 0.000 1.396 96 I HN 0.773 8.905 8.210 0.064 0.116 0.476 97 A N 6.990 129.804 122.820 -0.011 0.000 1.901 97 A HA 0.551 5.347 4.320 0.459 -0.201 0.210 97 A C -0.173 177.373 177.584 -0.063 0.000 1.208 97 A CA 0.316 52.483 52.037 0.216 0.000 0.644 97 A CB 1.681 20.894 19.000 0.356 0.000 0.863 97 A HN 0.141 8.255 8.150 -0.059 0.000 0.454 98 G N -3.165 105.338 108.800 -0.494 0.000 2.333 98 G HA2 -0.047 2.950 3.960 -1.604 0.000 0.288 98 G HA3 -0.047 3.771 3.960 -0.236 0.000 0.288 98 G C -1.823 172.840 174.900 -0.394 0.000 1.286 98 G CA -0.560 44.135 45.100 -0.676 0.000 0.865 98 G HN -0.966 7.105 8.290 -0.365 0.000 0.506 99 G N -1.268 107.377 108.800 -0.258 0.000 2.514 99 G HA2 -0.062 3.847 3.960 -0.085 0.000 0.245 99 G HA3 -0.062 3.839 3.960 -0.099 0.000 0.245 99 G C 0.227 175.052 174.900 -0.126 0.000 1.488 99 G CA -0.403 44.606 45.100 -0.151 0.000 1.063 99 G HN 0.058 8.226 8.290 -0.203 0.000 0.557 100 A N -1.595 121.262 122.820 0.062 0.000 1.969 100 A HA -0.268 4.322 4.320 0.450 0.000 0.218 100 A C 2.185 179.812 177.584 0.071 0.000 1.169 100 A CA 3.003 55.148 52.037 0.179 0.000 0.635 100 A CB -0.089 18.980 19.000 0.115 0.000 0.810 100 A HN 0.227 8.402 8.150 0.043 0.000 0.445 101 Q N -2.723 117.067 119.800 -0.016 0.000 2.124 101 Q HA -0.278 4.059 4.340 -0.006 0.000 0.202 101 Q C 1.746 177.687 176.000 -0.099 0.000 0.977 101 Q CA 3.316 59.095 55.803 -0.040 0.000 0.850 101 Q CB -0.255 28.452 28.738 -0.052 0.000 0.901 101 Q HN 0.094 8.327 8.270 -0.031 0.018 0.429 102 I N -1.147 119.313 120.570 -0.183 0.000 2.353 102 I HA -0.331 3.687 4.170 -0.254 0.000 0.248 102 I C 1.929 177.929 176.117 -0.195 0.000 1.119 102 I CA 1.796 62.946 61.300 -0.249 0.000 1.417 102 I CB -0.940 36.878 38.000 -0.304 0.000 1.078 102 I HN -0.827 7.155 8.210 -0.201 0.107 0.421 103 F N -0.565 119.339 119.950 -0.078 0.000 2.171 103 F HA -0.298 4.115 4.527 -0.189 0.000 0.300 103 F C 1.363 177.207 175.800 0.073 0.000 1.090 103 F CA 3.060 61.017 58.000 -0.072 0.000 1.293 103 F CB -0.856 38.074 39.000 -0.117 0.000 1.013 103 F HN -0.437 7.632 8.300 -0.246 0.083 0.486 104 T N -1.325 113.336 114.554 0.178 0.000 2.833 104 T HA -0.346 4.081 4.350 0.129 0.000 0.269 104 T C 1.578 176.287 174.700 0.015 0.000 1.054 104 T CA 3.615 65.772 62.100 0.095 0.000 1.135 104 T CB -0.301 68.592 68.868 0.040 0.000 0.869 104 T HN -0.503 7.805 8.240 0.131 0.011 0.466 105 A N 1.468 124.212 122.820 -0.127 0.000 1.877 105 A HA -0.130 4.050 4.320 -0.233 0.000 0.216 105 A C 1.657 179.035 177.584 -0.343 0.000 1.186 105 A CA 2.390 54.213 52.037 -0.356 0.000 0.620 105 A CB -0.258 18.322 19.000 -0.700 0.000 0.822 105 A HN -0.705 7.253 8.150 -0.134 0.112 0.443 106 F N -4.136 115.924 119.950 0.183 0.000 2.752 106 F HA 0.095 4.777 4.527 0.260 0.000 0.332 106 F C -0.406 175.634 175.800 0.401 0.000 1.188 106 F CA -1.275 56.906 58.000 0.301 0.000 1.296 106 F CB -2.328 36.872 39.000 0.334 0.000 1.526 106 F HN -0.559 7.676 8.300 -0.109 0.000 0.576 107 K N 0.262 120.863 120.400 0.336 0.000 2.284 107 K HA 0.068 4.536 4.320 0.247 0.000 0.198 107 K C 0.568 177.250 176.600 0.136 0.000 1.048 107 K CA 0.672 57.089 56.287 0.216 0.000 0.987 107 K CB 1.001 33.569 32.500 0.114 0.000 0.800 107 K HN -0.628 7.672 8.250 0.203 0.072 0.486 108 D N -0.957 119.535 120.400 0.153 0.000 2.561 108 D HA 0.129 4.817 4.640 0.081 0.000 0.232 108 D C -1.194 175.213 176.300 0.178 0.000 1.198 108 D CA 0.701 54.770 54.000 0.117 0.000 0.826 108 D CB -0.236 40.609 40.800 0.074 0.000 0.992 108 D HN 0.028 8.499 8.370 0.168 0.000 0.490 109 D N -0.292 120.257 120.400 0.248 0.000 2.826 109 D HA 0.078 4.858 4.640 0.234 0.000 0.239 109 D C -2.130 174.337 176.300 0.279 0.000 1.329 109 D CA 0.823 55.005 54.000 0.304 0.000 0.854 109 D CB 1.267 42.378 40.800 0.518 0.000 1.494 109 D HN -0.199 8.223 8.370 0.248 0.097 0.540 110 V N 2.185 122.193 119.914 0.158 0.000 2.823 110 V HA 0.266 4.496 4.120 0.183 0.000 0.296 110 V C -2.300 173.853 176.094 0.098 0.000 1.250 110 V CA -1.529 60.830 62.300 0.098 0.000 0.939 110 V CB 2.705 34.400 31.823 -0.214 0.000 1.062 110 V HN -0.420 7.846 8.190 0.127 0.000 0.433 111 D N 5.221 125.707 120.400 0.143 0.000 2.626 111 D HA 0.070 4.851 4.640 0.234 0.000 0.274 111 D C -0.488 175.961 176.300 0.248 0.000 1.045 111 D CA 0.578 54.694 54.000 0.194 0.000 0.925 111 D CB 1.365 42.248 40.800 0.137 0.000 1.260 111 D HN 0.296 8.756 8.370 0.150 0.000 0.490 112 T N 2.693 117.373 114.554 0.209 0.000 2.837 112 T HA 0.440 5.113 4.350 0.273 -0.159 0.285 112 T C -1.428 173.430 174.700 0.263 0.000 0.984 112 T CA 0.844 63.089 62.100 0.242 0.000 1.049 112 T CB 1.408 70.405 68.868 0.214 0.000 0.947 112 T HN -0.393 7.959 8.240 0.187 0.000 0.472 113 L N 6.036 127.441 121.223 0.304 0.000 2.401 113 L HA 0.514 5.158 4.340 0.507 0.000 0.263 113 L C -1.513 175.645 176.870 0.480 0.000 1.004 113 L CA -0.929 54.150 54.840 0.400 0.000 0.881 113 L CB 0.642 42.779 42.059 0.131 0.000 1.219 113 L HN 0.404 8.841 8.230 0.343 0.000 0.441 114 L N 4.797 126.294 121.223 0.457 0.000 2.276 114 L HA 0.593 5.265 4.340 0.279 -0.165 0.286 114 L C -1.309 175.461 176.870 -0.166 0.000 1.061 114 L CA -0.484 54.511 54.840 0.259 0.000 0.807 114 L CB 1.110 43.357 42.059 0.315 0.000 1.177 114 L HN 0.370 8.942 8.230 0.570 0.000 0.429 115 V N 3.564 123.310 119.914 -0.282 0.000 2.971 115 V HA 0.941 4.640 4.120 -1.105 -0.242 0.309 115 V C -2.033 173.907 176.094 -0.258 0.000 1.130 115 V CA -2.848 58.982 62.300 -0.784 0.000 0.964 115 V CB 4.799 35.928 31.823 -1.157 0.000 1.029 115 V HN 0.228 8.426 8.190 0.014 0.000 0.427 116 T N 9.553 123.965 114.554 -0.236 0.000 2.821 116 T HA 0.442 4.935 4.350 -0.066 -0.183 0.307 116 T C -0.753 173.865 174.700 -0.136 0.000 1.034 116 T CA -0.845 61.202 62.100 -0.089 0.000 0.953 116 T CB -0.091 68.795 68.868 0.030 0.000 0.968 116 T HN -0.020 7.994 8.240 -0.376 0.000 0.462 117 R N 7.374 127.791 120.500 -0.139 0.000 2.267 117 R HA 0.146 4.534 4.340 -0.116 -0.118 0.319 117 R C -0.931 175.285 176.300 -0.139 0.000 1.067 117 R CA 0.382 56.405 56.100 -0.127 0.000 0.936 117 R CB 0.707 30.940 30.300 -0.111 0.000 1.006 117 R HN -0.009 8.183 8.270 -0.130 0.000 0.452 118 L N 2.824 123.960 121.223 -0.145 0.000 2.657 118 L HA 0.474 4.914 4.340 -0.135 -0.181 0.240 118 L C -0.549 176.251 176.870 -0.118 0.000 1.151 118 L CA -0.559 54.189 54.840 -0.153 0.000 0.831 118 L CB 1.709 43.615 42.059 -0.254 0.000 1.539 118 L HN -0.288 7.859 8.230 -0.139 0.000 0.511 119 A N -3.215 119.545 122.820 -0.100 0.000 1.975 119 A HA 0.306 4.564 4.320 -0.104 0.000 0.197 119 A C -0.186 177.315 177.584 -0.138 0.000 1.537 119 A CA 0.315 52.290 52.037 -0.104 0.000 0.972 119 A CB 2.119 21.062 19.000 -0.094 0.000 1.019 119 A HN -0.226 7.874 8.150 -0.083 0.000 0.488 120 G N -2.102 106.610 108.800 -0.147 0.000 2.491 120 G HA2 -0.018 3.755 3.960 -0.313 0.000 0.242 120 G HA3 -0.018 3.846 3.960 -0.373 -0.127 0.242 120 G C -1.660 172.795 174.900 -0.741 0.000 1.266 120 G CA -0.793 44.080 45.100 -0.378 0.000 0.844 120 G HN -0.619 7.631 8.290 -0.066 0.000 0.571 121 S N 0.792 116.016 115.700 -0.792 0.000 2.632 121 S HA 0.207 4.454 4.470 -0.372 0.000 0.271 121 S C -0.940 172.996 174.600 -1.106 0.000 1.260 121 S CA -0.515 57.302 58.200 -0.639 0.000 1.010 121 S CB 1.651 64.673 63.200 -0.296 0.000 0.965 121 S HN -0.103 7.846 8.310 -0.603 0.000 0.534 122 F N -1.194 118.814 119.950 0.098 0.000 2.685 122 F HA 0.160 4.787 4.527 0.166 0.000 0.315 122 F C -1.349 174.558 175.800 0.178 0.000 1.126 122 F CA -0.707 57.414 58.000 0.201 0.000 0.950 122 F CB 3.697 42.967 39.000 0.450 0.000 1.360 122 F HN -0.366 8.246 8.300 0.068 -0.270 0.469 123 E N 1.035 121.452 120.200 0.361 0.000 2.207 123 E HA 0.328 4.790 4.350 0.186 0.000 0.270 123 E C -1.672 175.040 176.600 0.186 0.000 0.927 123 E CA -1.195 55.333 56.400 0.213 0.000 0.799 123 E CB 2.270 32.056 29.700 0.143 0.000 1.172 123 E HN 0.237 8.847 8.360 0.416 0.000 0.404 124 G N 0.945 109.823 108.800 0.129 0.000 2.349 124 G HA2 0.174 4.159 3.960 0.043 0.000 0.294 124 G HA3 0.174 4.168 3.960 0.057 0.000 0.294 124 G C -2.139 172.790 174.900 0.048 0.000 1.380 124 G CA -0.345 44.796 45.100 0.067 0.000 0.811 124 G HN -0.042 8.321 8.290 0.122 0.000 0.519 125 D N -1.749 118.657 120.400 0.009 0.000 2.455 125 D HA 0.174 4.830 4.640 0.027 0.000 0.228 125 D C 0.483 176.790 176.300 0.012 0.000 1.070 125 D CA 0.677 54.684 54.000 0.010 0.000 0.881 125 D CB 1.564 42.358 40.800 -0.010 0.000 1.087 125 D HN 0.261 8.617 8.370 -0.024 0.000 0.498 126 T N 3.675 118.225 114.554 -0.007 0.000 2.799 126 T HA -0.070 4.284 4.350 0.007 0.000 0.296 126 T C -0.713 174.025 174.700 0.062 0.000 0.947 126 T CA 1.574 63.679 62.100 0.008 0.000 1.141 126 T CB 0.153 69.003 68.868 -0.031 0.000 0.891 126 T HN -0.447 7.772 8.240 -0.035 0.000 0.533 127 K N 4.633 125.077 120.400 0.073 0.000 2.378 127 K HA 0.321 4.724 4.320 0.139 0.000 0.244 127 K C -1.300 175.361 176.600 0.101 0.000 1.039 127 K CA -1.684 54.666 56.287 0.104 0.000 0.863 127 K CB 3.921 36.472 32.500 0.085 0.000 1.326 127 K HN 0.097 8.380 8.250 0.056 0.000 0.460 128 M N 1.126 120.794 119.600 0.113 0.000 2.314 128 M HA 0.031 4.507 4.480 -0.007 0.000 0.342 128 M C -0.131 176.172 176.300 0.005 0.000 1.171 128 M CA -0.943 54.380 55.300 0.039 0.000 1.098 128 M CB 1.408 34.069 32.600 0.101 0.000 1.559 128 M HN -0.048 8.327 8.290 0.142 0.000 0.459 129 I N 0.004 120.536 120.570 -0.063 0.000 3.246 129 I HA 0.231 4.400 4.170 -0.002 0.000 0.280 129 I C -1.321 174.773 176.117 -0.038 0.000 1.239 129 I CA -2.315 58.962 61.300 -0.038 0.000 1.336 129 I CB -0.891 37.082 38.000 -0.045 0.000 1.383 129 I HN -0.003 8.128 8.210 -0.133 0.000 0.617 130 P HA 0.169 4.615 4.420 0.043 0.000 0.279 130 P C -1.512 175.740 177.300 -0.080 0.000 1.318 130 P CA -0.256 62.840 63.100 -0.005 0.000 0.819 130 P CB -0.733 30.972 31.700 0.007 0.000 0.927 131 L N 3.307 124.448 121.223 -0.135 0.000 2.332 131 L HA 0.221 4.368 4.340 -0.322 0.000 0.269 131 L C -0.697 175.919 176.870 -0.425 0.000 1.016 131 L CA -1.129 53.472 54.840 -0.398 0.000 0.809 131 L CB 2.069 43.663 42.059 -0.775 0.000 1.280 131 L HN -0.169 8.057 8.230 -0.008 0.000 0.447 132 N N 0.785 119.225 118.700 -0.433 0.000 2.439 132 N HA 0.076 4.775 4.740 -0.068 0.000 0.249 132 N C -0.676 174.673 175.510 -0.268 0.000 1.003 132 N CA -0.378 52.557 53.050 -0.191 0.000 0.942 132 N CB 0.558 39.043 38.487 -0.003 0.000 1.115 132 N HN 0.056 8.183 8.380 -0.420 0.000 0.505 133 W N 3.521 124.829 121.300 0.013 0.000 3.316 133 W HA 0.132 4.776 4.660 -0.026 0.000 0.327 133 W C 0.157 176.803 176.519 0.211 0.000 1.232 133 W CA -0.239 57.108 57.345 0.003 0.000 1.805 133 W CB 0.410 29.727 29.460 -0.239 0.000 1.090 133 W HN 0.476 8.783 8.180 0.213 0.000 0.654 134 D N 0.840 121.442 120.400 0.337 0.000 2.271 134 D HA -0.085 4.720 4.640 0.275 0.000 0.206 134 D C -0.190 176.231 176.300 0.201 0.000 0.967 134 D CA 2.033 56.183 54.000 0.251 0.000 0.867 134 D CB 0.928 41.822 40.800 0.157 0.000 0.960 134 D HN -0.060 8.750 8.370 0.258 -0.285 0.509 135 D N -1.700 118.798 120.400 0.164 0.000 2.706 135 D HA 0.158 4.752 4.640 -0.077 0.000 0.236 135 D C -1.560 174.472 176.300 -0.447 0.000 1.231 135 D CA -0.073 53.850 54.000 -0.128 0.000 0.828 135 D CB -0.700 39.943 40.800 -0.261 0.000 1.015 135 D HN -0.722 7.957 8.370 0.255 -0.156 0.484 136 F N -2.704 117.346 119.950 0.168 0.000 2.685 136 F HA 0.374 5.110 4.527 0.179 -0.101 0.315 136 F C -1.031 174.976 175.800 0.344 0.000 1.126 136 F CA -0.963 57.191 58.000 0.258 0.000 0.950 136 F CB 4.950 44.150 39.000 0.334 0.000 1.360 136 F HN -0.882 7.548 8.300 0.376 0.096 0.469 137 T N 1.753 116.618 114.554 0.520 0.000 2.933 137 T HA 0.321 4.827 4.350 0.260 0.000 0.305 137 T C -1.748 172.988 174.700 0.061 0.000 1.092 137 T CA -0.603 61.650 62.100 0.256 0.000 1.008 137 T CB 3.293 72.237 68.868 0.128 0.000 1.102 137 T HN 0.705 9.288 8.240 0.573 0.000 0.469 138 K N 7.001 127.223 120.400 -0.298 0.000 2.234 138 K HA 0.258 4.391 4.320 -0.584 -0.164 0.277 138 K C -0.134 176.298 176.600 -0.279 0.000 1.038 138 K CA -0.489 55.442 56.287 -0.593 0.000 0.888 138 K CB 0.443 32.272 32.500 -1.118 0.000 1.091 138 K HN 0.397 8.490 8.250 -0.263 0.000 0.467 139 V N 2.774 122.583 119.914 -0.175 0.000 3.307 139 V HA 0.317 4.383 4.120 -0.091 0.000 0.244 139 V C 0.001 176.044 176.094 -0.086 0.000 1.196 139 V CA -0.421 61.824 62.300 -0.092 0.000 1.132 139 V CB 0.933 32.738 31.823 -0.031 0.000 0.875 139 V HN 0.122 8.214 8.190 -0.163 0.000 0.468 140 S N 1.894 117.539 115.700 -0.092 0.000 2.482 140 S HA 0.239 4.680 4.470 -0.047 0.000 0.303 140 S C -1.788 172.761 174.600 -0.084 0.000 1.091 140 S CA -0.467 57.699 58.200 -0.057 0.000 1.057 140 S CB 1.184 64.382 63.200 -0.004 0.000 1.031 140 S HN -0.683 7.561 8.310 -0.111 0.000 0.485 141 S N 4.213 119.875 115.700 -0.064 0.000 2.653 141 S HA 0.337 5.033 4.470 -0.051 -0.257 0.268 141 S C -1.467 173.107 174.600 -0.043 0.000 1.153 141 S CA -0.066 58.094 58.200 -0.067 0.000 1.036 141 S CB 1.523 64.656 63.200 -0.112 0.000 1.103 141 S HN 0.449 8.730 8.310 -0.048 0.000 0.466 142 R N 7.771 128.260 120.500 -0.018 0.000 2.439 142 R HA 0.336 4.656 4.340 -0.034 0.000 0.310 142 R C -1.559 174.692 176.300 -0.082 0.000 0.955 142 R CA -1.084 55.005 56.100 -0.018 0.000 0.853 142 R CB 2.451 32.777 30.300 0.044 0.000 1.171 142 R HN 0.042 8.318 8.270 0.009 0.000 0.449 143 T N 6.967 121.449 114.554 -0.120 0.000 2.817 143 T HA 0.015 4.201 4.350 -0.273 0.000 0.293 143 T C -0.903 173.646 174.700 -0.252 0.000 0.964 143 T CA 0.147 62.122 62.100 -0.208 0.000 1.085 143 T CB 0.614 69.386 68.868 -0.161 0.000 0.921 143 T HN 0.251 8.437 8.240 -0.090 0.000 0.502 144 V N 7.812 127.447 119.914 -0.464 0.000 2.525 144 V HA 0.238 4.211 4.120 -0.244 0.000 0.299 144 V C -1.811 173.932 176.094 -0.585 0.000 1.034 144 V CA -1.562 60.448 62.300 -0.483 0.000 0.863 144 V CB 2.265 33.776 31.823 -0.520 0.000 0.999 144 V HN 0.478 8.298 8.190 -0.617 0.000 0.423 145 E N 5.540 125.586 120.200 -0.256 0.000 2.283 145 E HA 0.001 4.240 4.350 -0.185 0.000 0.267 145 E C -1.764 174.831 176.600 -0.008 0.000 1.045 145 E CA 0.029 56.343 56.400 -0.144 0.000 0.884 145 E CB 1.352 31.002 29.700 -0.083 0.000 1.106 145 E HN 0.340 8.599 8.360 -0.168 0.000 0.408 146 D N 0.763 121.193 120.400 0.050 0.000 2.666 146 D HA 0.258 4.975 4.640 0.128 0.000 0.252 146 D C 0.500 176.836 176.300 0.060 0.000 1.143 146 D CA -1.682 52.380 54.000 0.103 0.000 1.096 146 D CB 2.761 43.641 40.800 0.134 0.000 1.260 146 D HN 0.278 8.661 8.370 0.021 0.000 0.633 147 T N -3.158 111.434 114.554 0.064 0.000 2.746 147 T HA -0.156 4.219 4.350 0.042 0.000 0.267 147 T C 0.191 174.915 174.700 0.040 0.000 1.039 147 T CA 1.748 63.877 62.100 0.049 0.000 1.142 147 T CB 0.246 69.147 68.868 0.055 0.000 0.866 147 T HN 0.161 8.446 8.240 0.075 0.000 0.444 148 N N -0.215 118.513 118.700 0.046 0.000 2.485 148 N HA 0.374 5.131 4.740 0.028 0.000 0.280 148 N C -1.882 173.643 175.510 0.025 0.000 1.205 148 N CA -2.504 50.568 53.050 0.037 0.000 0.959 148 N CB 1.065 39.583 38.487 0.052 0.000 1.206 148 N HN -0.655 7.760 8.380 0.058 0.000 0.545 149 P HA 0.191 4.600 4.420 -0.018 0.000 0.226 149 P C -0.030 177.260 177.300 -0.017 0.000 1.161 149 P CA 1.543 64.636 63.100 -0.012 0.000 0.804 149 P CB 0.697 32.384 31.700 -0.022 0.000 0.829 150 A N -2.394 120.425 122.820 -0.002 0.000 2.123 150 A HA -0.024 4.258 4.320 -0.064 0.000 0.214 150 A C 1.033 178.662 177.584 0.075 0.000 1.152 150 A CA 1.980 54.013 52.037 -0.007 0.000 0.728 150 A CB -0.680 18.314 19.000 -0.010 0.000 0.814 150 A HN 0.115 8.272 8.150 0.012 0.000 0.464 151 L N -2.648 118.622 121.223 0.077 0.000 2.851 151 L HA 0.074 4.457 4.340 0.072 0.000 0.237 151 L C -0.983 175.933 176.870 0.077 0.000 1.257 151 L CA -1.275 53.610 54.840 0.075 0.000 1.061 151 L CB -1.088 41.019 42.059 0.080 0.000 1.372 151 L HN -0.256 7.976 8.230 0.060 0.034 0.493 152 T N 2.412 116.985 114.554 0.032 0.000 2.897 152 T HA 0.075 4.439 4.350 0.023 0.000 0.294 152 T C -0.910 173.778 174.700 -0.019 0.000 1.004 152 T CA 0.757 62.852 62.100 -0.008 0.000 1.106 152 T CB 0.753 69.571 68.868 -0.084 0.000 0.949 152 T HN -0.710 7.435 8.240 0.007 0.099 0.520 153 H N 1.742 120.677 119.070 -0.224 0.000 2.961 153 H HA 0.667 5.215 4.556 -0.283 -0.162 0.371 153 H C -1.667 173.408 175.328 -0.421 0.000 1.190 153 H CA -1.944 53.908 56.048 -0.326 0.000 1.138 153 H CB 3.595 33.130 29.762 -0.379 0.000 1.816 153 H HN 0.366 8.311 8.280 -0.559 0.000 0.551 154 T N 2.082 116.380 114.554 -0.427 0.000 2.949 154 T HA 0.398 4.524 4.350 -0.552 -0.107 0.300 154 T C -1.300 173.179 174.700 -0.369 0.000 0.988 154 T CA -0.539 61.300 62.100 -0.436 0.000 0.993 154 T CB 1.616 70.337 68.868 -0.245 0.000 0.984 154 T HN 0.219 8.286 8.240 -0.288 0.000 0.442 155 Y N 6.482 126.708 120.300 -0.123 0.000 2.480 155 Y HA -0.025 4.455 4.550 -0.117 0.000 0.341 155 Y C -0.681 175.171 175.900 -0.081 0.000 1.031 155 Y CA 0.061 58.077 58.100 -0.140 0.000 1.295 155 Y CB -0.654 37.630 38.460 -0.293 0.000 1.162 155 Y HN 0.195 8.162 8.280 -0.522 0.000 0.523 156 E N 2.576 122.853 120.200 0.128 0.000 2.195 156 E HA 0.428 4.797 4.350 0.032 0.000 0.271 156 E C -1.524 175.200 176.600 0.207 0.000 0.923 156 E CA -1.942 54.537 56.400 0.132 0.000 0.790 156 E CB 3.280 33.151 29.700 0.284 0.000 1.155 156 E HN 0.501 8.938 8.360 0.130 0.000 0.402 157 V N 2.947 122.910 119.914 0.082 0.000 2.380 157 V HA 0.200 4.502 4.120 0.304 0.000 0.286 157 V C -1.800 174.353 176.094 0.098 0.000 1.015 157 V CA -1.682 60.720 62.300 0.171 0.000 0.834 157 V CB -0.219 31.670 31.823 0.110 0.000 1.009 157 V HN 0.005 8.147 8.190 -0.080 0.000 0.428 158 W N 7.031 128.445 121.300 0.189 0.000 2.448 158 W HA 0.379 5.327 4.660 0.223 -0.154 0.339 158 W C -0.934 175.730 176.519 0.243 0.000 1.124 158 W CA -1.605 55.880 57.345 0.234 0.000 1.262 158 W CB 2.197 31.832 29.460 0.291 0.000 1.251 158 W HN 0.230 8.858 8.180 0.747 0.000 0.597 159 Q N -1.931 118.166 119.800 0.495 0.000 2.416 159 Q HA 0.694 5.446 4.340 0.402 -0.171 0.281 159 Q C -0.817 175.436 176.000 0.421 0.000 1.067 159 Q CA -1.593 54.447 55.803 0.396 0.000 0.809 159 Q CB 5.557 34.425 28.738 0.217 0.000 1.418 159 Q HN 0.744 9.308 8.270 0.490 0.000 0.411 160 K N 1.346 121.907 120.400 0.268 0.000 2.295 160 K HA -0.083 3.998 4.320 -0.400 0.000 0.270 160 K C 0.807 177.382 176.600 -0.043 0.000 1.011 160 K CA 0.193 56.435 56.287 -0.075 0.000 0.953 160 K CB 0.438 32.866 32.500 -0.121 0.000 0.956 160 K HN 0.122 8.533 8.250 0.267 0.000 0.477 161 K N 4.134 124.464 120.400 -0.117 0.000 2.031 161 K HA -0.217 4.101 4.320 -0.003 0.000 0.205 161 K C -0.094 176.482 176.600 -0.039 0.000 1.049 161 K CA 2.388 58.647 56.287 -0.047 0.000 0.939 161 K CB 0.291 32.758 32.500 -0.056 0.000 0.717 161 K HN 0.504 8.606 8.250 -0.246 0.000 0.438 162 A N 0.000 122.781 122.820 -0.066 0.000 2.254 162 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 162 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 162 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 162 A HN 0.000 8.084 8.150 -0.110 0.000 0.486