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 2khz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAASGEQAPC SVYFCGSIRG GREDQALYAR IVSRLRRYGK VLTEHVADAE DATA SEQUENCE LEPLGEEAAG GDQFIHEQDL NWLQQADVVV AEVTQPSLGV GYELGRAVAL DATA SEQUENCE GKPILCLFRP QSGRVLSAMI RGAADGSRFQ VWDYAEGEVE TMLDRYFEAY DATA SEQUENCE LPQKTASSSH PSA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 2.899 125.719 122.820 0.000 0.000 2.520 2 A HA 0.090 4.413 4.320 0.004 0.000 0.235 2 A C -0.260 177.323 177.584 -0.003 0.000 1.065 2 A CA -0.357 51.680 52.037 0.001 0.000 0.764 2 A CB 0.490 19.491 19.000 0.001 0.000 1.002 2 A HN 0.177 8.326 8.150 -0.000 0.000 0.502 3 A N 0.936 123.756 122.820 -0.000 0.000 2.466 3 A HA 0.060 4.377 4.320 -0.006 0.000 0.238 3 A C 0.311 177.887 177.584 -0.013 0.000 1.074 3 A CA -0.274 51.760 52.037 -0.005 0.000 0.774 3 A CB 0.526 19.526 19.000 0.001 0.000 1.015 3 A HN -0.003 8.149 8.150 0.004 0.000 0.498 4 S N 0.973 116.660 115.700 -0.022 0.000 2.569 4 S HA -0.183 4.262 4.470 -0.042 0.000 0.274 4 S C 1.513 176.084 174.600 -0.048 0.000 1.353 4 S CA -0.188 57.988 58.200 -0.040 0.000 1.023 4 S CB 0.667 63.840 63.200 -0.045 0.000 0.876 4 S HN 0.018 8.316 8.310 -0.019 0.000 0.540 5 G N 1.942 110.691 108.800 -0.085 0.000 3.352 5 G HA2 -0.072 3.865 3.960 -0.039 0.000 0.236 5 G HA3 -0.072 3.781 3.960 -0.178 0.000 0.236 5 G C -1.461 173.379 174.900 -0.100 0.000 1.324 5 G CA -0.199 44.839 45.100 -0.102 0.000 1.404 5 G HN 0.404 8.632 8.290 -0.102 0.000 0.542 6 E N -0.755 119.414 120.200 -0.052 0.000 2.235 6 E HA 0.259 4.601 4.350 -0.014 0.000 0.265 6 E C -0.305 176.300 176.600 0.008 0.000 0.940 6 E CA -1.135 55.251 56.400 -0.023 0.000 0.819 6 E CB 1.898 31.578 29.700 -0.033 0.000 1.206 6 E HN -0.121 8.061 8.360 -0.043 0.152 0.409 7 Q N 0.349 120.162 119.800 0.023 0.000 2.414 7 Q HA -0.043 4.316 4.340 0.032 0.000 0.206 7 Q C 0.115 176.128 176.000 0.022 0.000 1.058 7 Q CA -0.135 55.686 55.803 0.029 0.000 1.025 7 Q CB 0.626 29.386 28.738 0.037 0.000 1.196 7 Q HN 0.082 8.368 8.270 0.027 0.000 0.586 8 A N 1.021 123.858 122.820 0.028 0.000 2.331 8 A HA 0.332 4.663 4.320 0.018 0.000 0.283 8 A C -1.727 175.876 177.584 0.031 0.000 1.142 8 A CA -1.482 50.571 52.037 0.026 0.000 0.812 8 A CB -1.021 17.999 19.000 0.033 0.000 1.074 8 A HN 0.242 8.412 8.150 0.033 0.000 0.497 9 P HA -0.010 4.428 4.420 0.029 0.000 0.313 9 P C -0.418 176.914 177.300 0.054 0.000 1.332 9 P CA -0.287 62.830 63.100 0.029 0.000 0.777 9 P CB 0.619 32.324 31.700 0.008 0.000 1.599 10 C N -5.002 114.338 119.300 0.066 0.000 2.656 10 C HA 0.377 4.894 4.460 0.095 0.000 0.404 10 C C -1.059 173.973 174.990 0.069 0.000 1.423 10 C CA -2.512 56.562 59.018 0.094 0.000 1.784 10 C CB 3.374 31.205 27.740 0.151 0.000 2.093 10 C HN 0.152 8.413 8.230 0.052 0.000 0.492 11 S N -1.110 114.637 115.700 0.078 0.000 2.566 11 S HA 0.740 5.468 4.470 0.018 -0.247 0.298 11 S C -1.373 173.264 174.600 0.062 0.000 1.083 11 S CA -0.302 57.928 58.200 0.049 0.000 0.978 11 S CB 2.129 65.364 63.200 0.058 0.000 1.073 11 S HN -0.190 8.264 8.310 0.099 -0.086 0.491 12 V N 0.881 120.811 119.914 0.026 0.000 2.709 12 V HA 0.415 4.708 4.120 0.084 -0.123 0.308 12 V C -1.819 174.285 176.094 0.016 0.000 1.062 12 V CA -1.464 60.865 62.300 0.048 0.000 0.901 12 V CB 3.004 34.852 31.823 0.042 0.000 1.003 12 V HN 1.098 9.166 8.190 -0.022 0.109 0.425 13 Y N 8.832 129.104 120.300 -0.046 0.000 2.587 13 Y HA 0.253 4.745 4.550 -0.097 0.000 0.328 13 Y C -2.261 173.583 175.900 -0.093 0.000 0.980 13 Y CA -2.425 55.626 58.100 -0.082 0.000 1.272 13 Y CB 1.828 40.241 38.460 -0.079 0.000 1.094 13 Y HN 0.477 8.743 8.280 0.142 0.100 0.503 14 F N 9.400 129.206 119.950 -0.241 0.000 2.421 14 F HA 0.942 5.716 4.527 -0.128 -0.323 0.358 14 F C -1.358 174.338 175.800 -0.174 0.000 1.115 14 F CA -3.475 54.410 58.000 -0.192 0.000 1.160 14 F CB 0.625 39.466 39.000 -0.265 0.000 1.123 14 F HN -0.103 8.063 8.300 -0.223 0.000 0.508 15 C N 4.957 123.978 119.300 -0.466 0.000 2.405 15 C HA 0.189 4.261 4.460 -0.646 0.000 0.365 15 C C -0.556 174.046 174.990 -0.647 0.000 1.233 15 C CA -2.010 56.684 59.018 -0.540 0.000 2.230 15 C CB 2.141 29.810 27.740 -0.119 0.000 2.443 15 C HN 0.134 8.305 8.230 -0.099 0.000 0.556 16 G N 0.820 109.222 108.800 -0.665 0.000 3.919 16 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.284 16 G HA3 -0.028 3.325 3.960 -1.013 0.000 0.284 16 G C -1.898 172.948 174.900 -0.090 0.000 2.841 16 G CA -0.398 44.462 45.100 -0.400 0.000 0.605 16 G HN -0.017 7.911 8.290 -0.604 0.000 0.337 17 S N 3.280 119.011 115.700 0.052 0.000 3.551 17 S HA -0.408 4.112 4.470 0.082 0.000 0.425 17 S C 0.462 175.181 174.600 0.198 0.000 1.149 17 S CA 1.209 59.480 58.200 0.118 0.000 0.912 17 S CB 0.309 63.593 63.200 0.140 0.000 0.641 17 S HN 0.058 8.394 8.310 0.042 0.000 0.481 18 I N 3.123 123.788 120.570 0.160 0.000 2.956 18 I HA -0.138 4.196 4.170 0.274 0.000 0.233 18 I C -0.058 176.149 176.117 0.150 0.000 1.054 18 I CA 1.599 63.013 61.300 0.191 0.000 1.456 18 I CB 0.928 39.026 38.000 0.165 0.000 1.297 18 I HN 0.296 8.583 8.210 0.128 0.000 0.448 19 R N -1.776 118.801 120.500 0.127 0.000 2.974 19 R HA -0.366 4.142 4.340 0.087 -0.115 0.258 19 R C -0.283 176.069 176.300 0.087 0.000 0.892 19 R CA 0.549 56.707 56.100 0.096 0.000 0.664 19 R CB -1.608 28.742 30.300 0.084 0.000 1.478 19 R HN 0.122 8.475 8.270 0.137 0.000 0.498 20 G N -0.759 108.094 108.800 0.089 0.000 2.893 20 G HA2 -0.280 3.718 3.960 0.064 0.000 0.222 20 G HA3 -0.280 3.716 3.960 0.060 0.000 0.222 20 G C -1.785 173.163 174.900 0.080 0.000 1.345 20 G CA -0.475 44.669 45.100 0.072 0.000 1.129 20 G HN -0.138 8.212 8.290 0.100 0.000 0.560 21 G N 3.163 112.002 108.800 0.065 0.000 2.040 21 G HA2 0.053 4.316 3.960 0.079 0.000 0.195 21 G HA3 0.053 4.050 3.960 0.062 0.000 0.195 21 G C -1.795 173.118 174.900 0.022 0.000 2.245 21 G CA -0.150 44.985 45.100 0.059 0.000 0.911 21 G HN -0.065 8.256 8.290 0.052 0.000 0.566 22 R N 1.952 122.448 120.500 -0.007 0.000 3.361 22 R HA 0.286 4.614 4.340 -0.019 0.000 0.188 22 R C -0.069 176.182 176.300 -0.081 0.000 1.441 22 R CA -2.008 54.072 56.100 -0.034 0.000 0.810 22 R CB 0.009 30.292 30.300 -0.028 0.000 1.658 22 R HN -0.633 7.632 8.270 -0.009 0.000 0.483 23 E N 0.833 120.978 120.200 -0.093 0.000 2.085 23 E HA -0.306 3.984 4.350 -0.100 0.000 0.194 23 E C 1.807 178.267 176.600 -0.233 0.000 0.994 23 E CA 3.626 59.953 56.400 -0.123 0.000 0.801 23 E CB -0.851 28.791 29.700 -0.096 0.000 0.743 23 E HN 0.367 8.684 8.360 -0.071 0.000 0.453 24 D N -3.260 116.950 120.400 -0.317 0.000 2.190 24 D HA -0.299 3.914 4.640 -0.711 0.000 0.200 24 D C 2.595 178.271 176.300 -1.039 0.000 0.992 24 D CA 3.570 57.119 54.000 -0.752 0.000 0.854 24 D CB -0.955 39.464 40.800 -0.635 0.000 0.936 24 D HN 0.451 8.691 8.370 -0.214 0.001 0.462 25 Q N -0.993 118.562 119.800 -0.410 0.000 2.084 25 Q HA -0.369 4.058 4.340 0.144 0.000 0.202 25 Q C 1.973 177.928 176.000 -0.076 0.000 0.978 25 Q CA 3.283 59.034 55.803 -0.088 0.000 0.844 25 Q CB -0.599 28.143 28.738 0.006 0.000 0.898 25 Q HN -0.382 7.587 8.270 -0.263 0.142 0.426 26 A N 0.202 122.950 122.820 -0.120 0.000 1.873 26 A HA -0.068 4.387 4.320 -0.046 -0.162 0.215 26 A C 2.333 179.856 177.584 -0.102 0.000 1.186 26 A CA 2.771 54.759 52.037 -0.082 0.000 0.616 26 A CB -0.750 18.205 19.000 -0.075 0.000 0.823 26 A HN -0.828 7.141 8.150 -0.143 0.095 0.442 27 L N -1.360 119.761 121.223 -0.170 0.000 2.127 27 L HA -0.399 3.883 4.340 -0.097 0.000 0.211 27 L C 1.621 178.431 176.870 -0.099 0.000 1.089 27 L CA 3.284 58.038 54.840 -0.142 0.000 0.757 27 L CB -0.104 41.853 42.059 -0.170 0.000 0.899 27 L HN 0.545 8.530 8.230 -0.221 0.113 0.434 28 Y N -1.403 118.807 120.300 -0.151 0.000 2.163 28 Y HA -0.281 3.875 4.550 -0.656 0.000 0.288 28 Y C 2.559 178.261 175.900 -0.330 0.000 1.136 28 Y CA 0.688 58.593 58.100 -0.325 0.000 1.147 28 Y CB -1.584 36.883 38.460 0.012 0.000 0.987 28 Y HN 0.237 8.147 8.280 -0.254 0.217 0.509 29 A N -1.387 121.438 122.820 0.009 0.000 1.933 29 A HA -0.397 3.898 4.320 -0.042 0.000 0.218 29 A C 1.737 179.263 177.584 -0.098 0.000 1.175 29 A CA 3.158 55.169 52.037 -0.043 0.000 0.628 29 A CB -0.837 18.153 19.000 -0.016 0.000 0.814 29 A HN 0.161 8.267 8.150 0.047 0.073 0.444 30 R N -1.101 119.339 120.500 -0.101 0.000 2.055 30 R HA -0.273 4.015 4.340 -0.086 0.000 0.228 30 R C 2.216 178.418 176.300 -0.163 0.000 1.143 30 R CA 3.082 59.119 56.100 -0.105 0.000 0.945 30 R CB 0.062 30.314 30.300 -0.081 0.000 0.841 30 R HN -0.527 7.681 8.270 -0.086 0.010 0.429 31 I N 0.014 120.451 120.570 -0.221 0.000 2.194 31 I HA -0.531 3.492 4.170 -0.246 0.000 0.246 31 I C 1.892 177.779 176.117 -0.384 0.000 1.093 31 I CA 4.228 65.335 61.300 -0.321 0.000 1.355 31 I CB 0.081 37.815 38.000 -0.444 0.000 1.046 31 I HN 0.194 8.288 8.210 -0.192 0.000 0.413 32 V N -1.584 118.071 119.914 -0.432 0.000 2.490 32 V HA -0.591 3.332 4.120 -0.327 0.000 0.250 32 V C 1.658 177.636 176.094 -0.194 0.000 1.061 32 V CA 4.506 66.618 62.300 -0.313 0.000 1.064 32 V CB -0.482 31.211 31.823 -0.217 0.000 0.670 32 V HN 0.653 8.453 8.190 -0.441 0.125 0.461 33 S N -0.527 115.076 115.700 -0.162 0.000 2.383 33 S HA -0.328 4.087 4.470 -0.090 0.000 0.227 33 S C 1.807 176.343 174.600 -0.107 0.000 1.026 33 S CA 2.995 61.131 58.200 -0.108 0.000 0.981 33 S CB -0.391 62.760 63.200 -0.080 0.000 0.818 33 S HN -0.083 7.962 8.310 -0.173 0.161 0.472 34 R N 1.610 122.019 120.500 -0.152 0.000 2.066 34 R HA -0.257 4.049 4.340 -0.056 0.000 0.232 34 R C 2.291 178.400 176.300 -0.319 0.000 1.131 34 R CA 3.263 59.255 56.100 -0.181 0.000 0.955 34 R CB -0.131 30.024 30.300 -0.241 0.000 0.851 34 R HN -0.566 7.506 8.270 -0.177 0.092 0.432 35 L N -1.922 119.086 121.223 -0.358 0.000 2.083 35 L HA -0.382 3.611 4.340 -0.577 0.000 0.209 35 L C 1.903 178.675 176.870 -0.165 0.000 1.083 35 L CA 3.330 57.965 54.840 -0.342 0.000 0.752 35 L CB -0.467 41.460 42.059 -0.221 0.000 0.899 35 L HN -0.119 7.922 8.230 -0.314 0.000 0.433 36 R N -3.741 116.684 120.500 -0.125 0.000 2.193 36 R HA -0.237 4.154 4.340 -0.080 -0.099 0.229 36 R C 1.800 178.087 176.300 -0.022 0.000 1.110 36 R CA 2.560 58.615 56.100 -0.075 0.000 0.988 36 R CB -0.167 30.085 30.300 -0.079 0.000 0.871 36 R HN 0.017 8.009 8.270 -0.151 0.188 0.458 37 R N -2.625 117.891 120.500 0.027 0.000 2.093 37 R HA -0.176 4.182 4.340 0.029 0.000 0.224 37 R C 2.262 178.644 176.300 0.138 0.000 1.101 37 R CA 2.361 58.516 56.100 0.091 0.000 0.979 37 R CB 0.227 30.616 30.300 0.149 0.000 0.877 37 R HN -0.439 7.651 8.270 -0.005 0.177 0.441 38 Y N -2.642 117.534 120.300 -0.207 0.000 2.163 38 Y HA -0.219 4.178 4.550 -0.255 0.000 0.288 38 Y C 0.840 176.624 175.900 -0.194 0.000 1.136 38 Y CA 1.640 59.568 58.100 -0.287 0.000 1.147 38 Y CB 0.590 38.701 38.460 -0.582 0.000 0.987 38 Y HN -0.373 8.037 8.280 0.369 0.091 0.509 39 G N -4.762 104.052 108.800 0.023 0.000 2.894 39 G HA2 0.269 4.227 3.960 -0.004 0.000 0.164 39 G HA3 0.269 4.436 3.960 0.010 -0.200 0.164 39 G C -2.537 172.351 174.900 -0.021 0.000 1.180 39 G CA 0.300 45.399 45.100 -0.001 0.000 0.997 39 G HN -0.417 7.887 8.290 0.023 0.000 0.572 40 K N 0.817 121.202 120.400 -0.024 0.000 2.156 40 K HA 0.339 4.619 4.320 -0.067 0.000 0.271 40 K C -1.107 175.430 176.600 -0.105 0.000 0.995 40 K CA -0.769 55.481 56.287 -0.061 0.000 0.890 40 K CB 2.262 34.735 32.500 -0.045 0.000 1.073 40 K HN 0.321 8.457 8.250 -0.004 0.111 0.454 41 V N 5.118 124.937 119.914 -0.159 0.000 2.364 41 V HA 0.214 4.448 4.120 -0.183 -0.223 0.272 41 V C 0.495 176.353 176.094 -0.393 0.000 1.036 41 V CA -0.446 61.721 62.300 -0.222 0.000 0.880 41 V CB 0.585 32.297 31.823 -0.186 0.000 0.991 41 V HN 0.502 8.601 8.190 -0.152 0.000 0.460 42 L N 7.884 128.821 121.223 -0.477 0.000 2.162 42 L HA -0.009 3.648 4.340 -1.139 0.000 0.205 42 L C 1.785 178.099 176.870 -0.926 0.000 1.086 42 L CA 2.114 56.451 54.840 -0.840 0.000 0.778 42 L CB -0.017 41.768 42.059 -0.456 0.000 0.928 42 L HN 0.141 8.165 8.230 -0.343 0.000 0.446 43 T N -1.091 112.888 114.554 -0.958 0.000 3.829 43 T HA -0.285 3.662 4.350 -0.671 0.000 0.251 43 T C 0.210 174.635 174.700 -0.458 0.000 1.030 43 T CA -0.031 61.545 62.100 -0.873 0.000 0.954 43 T CB -2.289 65.825 68.868 -1.257 0.000 1.120 43 T HN -0.034 7.611 8.240 -0.992 0.000 0.633 44 E N 3.135 123.062 120.200 -0.455 0.000 2.171 44 E HA -0.434 3.790 4.350 -0.211 0.000 0.197 44 E C 0.932 177.472 176.600 -0.099 0.000 0.997 44 E CA 2.975 59.218 56.400 -0.262 0.000 0.810 44 E CB -0.436 29.078 29.700 -0.310 0.000 0.738 44 E HN 0.297 8.091 8.360 -0.682 0.157 0.467 45 H N -1.614 117.396 119.070 -0.099 0.000 2.289 45 H HA -0.247 4.336 4.556 0.045 0.000 0.294 45 H C 0.883 176.215 175.328 0.006 0.000 1.095 45 H CA 2.316 58.372 56.048 0.014 0.000 1.256 45 H CB -0.213 29.600 29.762 0.084 0.000 1.359 45 H HN -0.184 8.084 8.280 0.012 0.018 0.487 46 V N -0.295 119.223 119.914 -0.659 0.000 3.332 46 V HA -0.304 3.342 4.120 -0.790 0.000 0.305 46 V C 0.531 176.556 176.094 -0.116 0.000 1.114 46 V CA 1.376 63.347 62.300 -0.547 0.000 1.194 46 V CB -0.092 31.433 31.823 -0.498 0.000 1.027 46 V HN -0.658 7.258 8.190 -0.456 0.000 0.492 47 A N 2.069 124.931 122.820 0.069 0.000 1.468 47 A HA -0.586 3.845 4.320 0.184 0.000 0.224 47 A C 1.055 178.668 177.584 0.048 0.000 0.358 47 A CA 2.739 54.849 52.037 0.122 0.000 1.097 47 A CB -1.559 17.506 19.000 0.109 0.000 1.465 47 A HN 0.630 8.856 8.150 0.127 0.000 0.719 48 D N 0.319 120.729 120.400 0.017 0.000 2.370 48 D HA -0.170 4.487 4.640 0.029 0.000 0.256 48 D C -0.166 176.176 176.300 0.069 0.000 1.197 48 D CA 0.392 54.413 54.000 0.034 0.000 0.922 48 D CB -0.727 40.092 40.800 0.031 0.000 0.911 48 D HN 0.362 8.651 8.370 -0.008 0.077 0.517 49 A N -2.016 120.844 122.820 0.066 0.000 2.252 49 A HA 0.104 4.512 4.320 0.146 0.000 0.213 49 A C 0.865 178.498 177.584 0.082 0.000 1.188 49 A CA 0.703 52.804 52.037 0.107 0.000 0.863 49 A CB 0.526 19.592 19.000 0.111 0.000 0.893 49 A HN -0.219 7.757 8.150 0.048 0.203 0.495 50 E N -1.351 118.885 120.200 0.060 0.000 2.110 50 E HA -0.261 4.116 4.350 0.045 0.000 0.193 50 E C 0.503 177.126 176.600 0.038 0.000 0.988 50 E CA 1.753 58.179 56.400 0.044 0.000 0.804 50 E CB 0.377 30.094 29.700 0.029 0.000 0.745 50 E HN -0.528 7.823 8.360 0.057 0.042 0.458 51 L N -4.375 116.871 121.223 0.038 0.000 2.483 51 L HA -0.152 4.203 4.340 0.024 0.000 0.277 51 L C -0.050 176.841 176.870 0.035 0.000 1.248 51 L CA -0.177 54.682 54.840 0.032 0.000 0.825 51 L CB -0.625 41.453 42.059 0.031 0.000 1.096 51 L HN -0.425 7.822 8.230 0.041 0.008 0.512 52 E N -2.871 117.345 120.200 0.026 0.000 8.683 52 E HA -0.195 4.166 4.350 0.018 0.000 0.467 52 E C -2.351 174.266 176.600 0.027 0.000 1.143 52 E CA 0.159 56.574 56.400 0.024 0.000 1.985 52 E CB -0.365 29.351 29.700 0.027 0.000 1.008 52 E HN 0.175 8.548 8.360 0.021 0.000 0.308 53 P HA -0.045 4.388 4.420 0.022 0.000 0.267 53 P C -1.202 176.117 177.300 0.032 0.000 1.205 53 P CA 0.267 63.381 63.100 0.023 0.000 0.765 53 P CB 0.404 32.115 31.700 0.018 0.000 0.828 54 L N 4.065 125.309 121.223 0.035 0.000 2.448 54 L HA 0.123 4.495 4.340 0.054 0.000 0.258 54 L C 1.002 177.895 176.870 0.040 0.000 1.104 54 L CA -0.387 54.481 54.840 0.046 0.000 0.800 54 L CB 0.906 42.995 42.059 0.050 0.000 1.241 54 L HN -0.086 8.162 8.230 0.030 0.000 0.472 55 G N -1.247 107.580 108.800 0.046 0.000 2.507 55 G HA2 -0.127 3.856 3.960 0.038 0.000 0.225 55 G HA3 -0.127 3.852 3.960 0.032 0.000 0.225 55 G C -0.507 174.419 174.900 0.042 0.000 1.078 55 G CA -0.522 44.601 45.100 0.039 0.000 0.939 55 G HN 0.272 8.596 8.290 0.058 0.000 0.538 56 E N -0.453 119.780 120.200 0.055 0.000 3.865 56 E HA -0.686 3.705 4.350 0.069 0.000 0.284 56 E C 0.394 177.021 176.600 0.044 0.000 1.315 56 E CA 3.065 59.498 56.400 0.055 0.000 1.960 56 E CB -1.458 28.269 29.700 0.047 0.000 1.748 56 E HN 0.185 8.583 8.360 0.064 0.000 0.299 57 E N -0.553 119.667 120.200 0.033 0.000 2.284 57 E HA -0.309 4.056 4.350 0.026 0.000 0.200 57 E C -0.135 176.481 176.600 0.026 0.000 1.008 57 E CA 0.447 56.863 56.400 0.026 0.000 0.829 57 E CB -0.041 29.671 29.700 0.020 0.000 0.744 57 E HN -0.099 8.280 8.360 0.031 -0.000 0.491 58 A N -0.538 122.300 122.820 0.030 0.000 2.583 58 A HA -0.189 4.144 4.320 0.021 0.000 0.231 58 A C -0.524 177.074 177.584 0.024 0.000 1.065 58 A CA -0.046 52.007 52.037 0.027 0.000 0.760 58 A CB 0.549 19.569 19.000 0.034 0.000 1.001 58 A HN -0.660 7.369 8.150 0.034 0.141 0.509 59 A N 0.947 123.775 122.820 0.014 0.000 2.587 59 A HA -0.185 4.133 4.320 -0.003 0.000 0.235 59 A C 0.337 177.924 177.584 0.005 0.000 1.044 59 A CA 1.540 53.578 52.037 0.001 0.000 0.754 59 A CB 0.125 19.121 19.000 -0.008 0.000 0.968 59 A HN 0.046 8.203 8.150 0.012 0.000 0.509 60 G N 0.048 108.842 108.800 -0.010 0.000 4.386 60 G HA2 -0.079 3.870 3.960 -0.018 0.000 0.183 60 G HA3 -0.079 3.891 3.960 0.017 0.000 0.183 60 G C -0.825 174.064 174.900 -0.018 0.000 1.226 60 G CA -0.016 45.078 45.100 -0.009 0.000 0.926 60 G HN 0.317 8.594 8.290 -0.022 0.000 0.306 61 G N 2.673 111.500 108.800 0.046 0.000 2.599 61 G HA2 -0.259 3.837 3.960 0.228 0.000 0.440 61 G HA3 -0.259 3.857 3.960 0.260 0.000 0.440 61 G C -0.190 174.820 174.900 0.182 0.000 1.018 61 G CA -0.240 44.979 45.100 0.199 0.000 1.311 61 G HN -0.191 8.126 8.290 0.044 0.000 0.604 62 D N 2.995 123.457 120.400 0.103 0.000 2.116 62 D HA -0.488 4.173 4.640 0.035 0.000 0.193 62 D C 1.288 177.610 176.300 0.037 0.000 0.998 62 D CA 2.575 56.604 54.000 0.048 0.000 0.836 62 D CB -0.530 40.281 40.800 0.019 0.000 0.951 62 D HN 0.384 8.810 8.370 0.094 0.000 0.449 63 Q N -1.680 118.127 119.800 0.012 0.000 2.050 63 Q HA -0.260 3.973 4.340 -0.178 0.000 0.202 63 Q C 2.306 178.246 176.000 -0.100 0.000 0.980 63 Q CA 3.137 58.862 55.803 -0.130 0.000 0.840 63 Q CB -0.227 28.351 28.738 -0.265 0.000 0.898 63 Q HN 0.204 8.504 8.270 0.053 0.001 0.424 64 F N -1.088 118.856 119.950 -0.010 0.000 2.171 64 F HA -0.293 4.237 4.527 0.004 0.000 0.300 64 F C 2.285 178.073 175.800 -0.021 0.000 1.090 64 F CA 3.572 61.566 58.000 -0.010 0.000 1.293 64 F CB -0.518 38.465 39.000 -0.028 0.000 1.013 64 F HN -0.319 8.113 8.300 0.320 0.060 0.486 65 I N 0.143 120.775 120.570 0.103 0.000 2.142 65 I HA -0.643 3.392 4.170 -0.224 0.000 0.240 65 I C 1.497 177.651 176.117 0.063 0.000 1.078 65 I CA 4.352 65.585 61.300 -0.111 0.000 1.343 65 I CB -0.011 37.816 38.000 -0.289 0.000 1.046 65 I HN 0.859 8.936 8.210 0.136 0.214 0.405 66 H N 0.920 119.981 119.070 -0.016 0.000 2.299 66 H HA -0.386 4.207 4.556 0.061 0.000 0.302 66 H C 1.840 177.173 175.328 0.009 0.000 1.078 66 H CA 3.841 59.894 56.048 0.008 0.000 1.323 66 H CB 0.195 29.924 29.762 -0.055 0.000 1.381 66 H HN 0.193 8.571 8.280 0.165 0.000 0.498 67 E N -0.155 120.239 120.200 0.322 0.000 2.068 67 E HA -0.479 3.950 4.350 0.132 0.000 0.207 67 E C 2.537 179.095 176.600 -0.071 0.000 1.032 67 E CA 3.339 59.797 56.400 0.098 0.000 0.839 67 E CB -0.589 29.102 29.700 -0.014 0.000 0.758 67 E HN 0.595 9.070 8.360 0.384 0.116 0.457 68 Q N -2.919 116.874 119.800 -0.011 0.000 2.124 68 Q HA -0.317 3.869 4.340 -0.258 0.000 0.202 68 Q C 2.531 178.637 176.000 0.176 0.000 0.977 68 Q CA 2.644 58.425 55.803 -0.037 0.000 0.850 68 Q CB -0.686 28.109 28.738 0.094 0.000 0.901 68 Q HN -0.423 7.875 8.270 0.048 0.000 0.429 69 D N 1.258 121.784 120.400 0.210 0.000 2.104 69 D HA -0.251 4.753 4.640 0.606 0.000 0.194 69 D C 2.474 178.817 176.300 0.072 0.000 0.994 69 D CA 3.050 57.234 54.000 0.306 0.000 0.830 69 D CB 0.123 41.058 40.800 0.226 0.000 0.959 69 D HN -0.411 7.966 8.370 0.146 0.081 0.452 70 L N -1.667 119.452 121.223 -0.174 0.000 2.017 70 L HA -0.371 3.853 4.340 -0.194 0.000 0.208 70 L C 2.373 179.178 176.870 -0.107 0.000 1.073 70 L CA 3.631 58.342 54.840 -0.214 0.000 0.745 70 L CB -1.027 40.812 42.059 -0.366 0.000 0.894 70 L HN 0.473 8.403 8.230 -0.318 0.109 0.432 71 N N -0.573 118.069 118.700 -0.096 0.000 2.080 71 N HA -0.315 4.375 4.740 -0.083 0.000 0.189 71 N C 2.370 177.887 175.510 0.012 0.000 1.036 71 N CA 3.739 56.732 53.050 -0.096 0.000 0.846 71 N CB 0.500 38.860 38.487 -0.213 0.000 1.015 71 N HN -0.406 7.898 8.380 -0.126 0.000 0.423 72 W N -0.076 121.257 121.300 0.056 0.000 2.355 72 W HA -0.229 4.490 4.660 0.099 0.000 0.309 72 W C 2.256 178.849 176.519 0.124 0.000 1.206 72 W CA 3.314 60.742 57.345 0.138 0.000 1.284 72 W CB -0.388 29.215 29.460 0.239 0.000 1.145 72 W HN 0.440 8.603 8.180 0.156 0.111 0.502 73 L N -2.047 119.283 121.223 0.179 0.000 2.081 73 L HA -0.457 3.512 4.340 -0.618 0.000 0.212 73 L C 2.584 179.387 176.870 -0.112 0.000 1.080 73 L CA 3.489 58.105 54.840 -0.374 0.000 0.754 73 L CB -0.431 41.223 42.059 -0.676 0.000 0.893 73 L HN 0.497 8.744 8.230 0.224 0.117 0.433 74 Q N -4.716 115.063 119.800 -0.034 0.000 2.230 74 Q HA -0.216 4.099 4.340 -0.042 0.000 0.202 74 Q C 0.986 177.015 176.000 0.049 0.000 0.963 74 Q CA 2.163 57.958 55.803 -0.014 0.000 0.866 74 Q CB 0.121 28.845 28.738 -0.024 0.000 0.931 74 Q HN -0.425 7.722 8.270 -0.019 0.112 0.452 75 Q N -2.896 116.979 119.800 0.125 0.000 2.403 75 Q HA -0.043 4.364 4.340 0.111 0.000 0.203 75 Q C 0.074 176.180 176.000 0.175 0.000 0.932 75 Q CA -0.270 55.631 55.803 0.163 0.000 0.945 75 Q CB 0.510 29.401 28.738 0.255 0.000 1.045 75 Q HN -0.386 7.819 8.270 0.167 0.166 0.511 76 A N 0.809 123.729 122.820 0.166 0.000 2.450 76 A HA -0.136 4.288 4.320 0.173 0.000 0.255 76 A C -0.471 177.174 177.584 0.102 0.000 1.096 76 A CA 0.667 52.797 52.037 0.156 0.000 0.778 76 A CB 0.267 19.371 19.000 0.173 0.000 1.031 76 A HN -0.556 7.484 8.150 0.143 0.196 0.494 77 D N 1.480 121.942 120.400 0.103 0.000 2.240 77 D HA -0.015 4.682 4.640 0.095 0.000 0.206 77 D C -0.395 175.952 176.300 0.078 0.000 0.963 77 D CA 1.647 55.706 54.000 0.099 0.000 0.863 77 D CB 0.748 41.617 40.800 0.115 0.000 0.973 77 D HN 0.214 8.649 8.370 0.108 0.000 0.501 78 V N -3.110 116.843 119.914 0.065 0.000 2.789 78 V HA 0.187 4.281 4.120 -0.043 0.000 0.311 78 V C -2.299 173.796 176.094 0.001 0.000 1.073 78 V CA -1.250 61.051 62.300 0.002 0.000 0.921 78 V CB 3.686 35.530 31.823 0.035 0.000 1.009 78 V HN -0.340 7.901 8.190 0.085 0.000 0.426 79 V N 5.408 125.272 119.914 -0.083 0.000 2.686 79 V HA 0.201 4.547 4.120 0.042 -0.200 0.306 79 V C -1.988 173.993 176.094 -0.187 0.000 1.065 79 V CA -0.753 61.513 62.300 -0.057 0.000 0.894 79 V CB 3.344 35.139 31.823 -0.048 0.000 1.004 79 V HN -0.118 7.982 8.190 -0.151 0.000 0.424 80 V N 6.674 126.502 119.914 -0.142 0.000 2.686 80 V HA 0.557 4.627 4.120 -0.351 -0.162 0.306 80 V C -2.176 173.857 176.094 -0.101 0.000 1.065 80 V CA -1.387 60.765 62.300 -0.246 0.000 0.894 80 V CB 4.276 35.897 31.823 -0.338 0.000 1.004 80 V HN 0.352 8.526 8.190 -0.027 0.000 0.424 81 A N 6.326 129.077 122.820 -0.115 0.000 2.342 81 A HA 0.614 5.150 4.320 0.007 -0.211 0.323 81 A C -2.471 175.112 177.584 -0.002 0.000 1.125 81 A CA -2.500 49.520 52.037 -0.027 0.000 0.785 81 A CB 2.947 21.935 19.000 -0.020 0.000 1.221 81 A HN 1.015 9.054 8.150 -0.184 0.000 0.463 82 E N 3.039 123.297 120.200 0.097 0.000 2.313 82 E HA 0.569 4.918 4.350 -0.001 0.000 0.276 82 E C -1.272 175.445 176.600 0.196 0.000 1.031 82 E CA -0.855 55.623 56.400 0.130 0.000 0.857 82 E CB 1.692 31.564 29.700 0.287 0.000 1.040 82 E HN 0.083 8.532 8.360 0.149 0.000 0.408 83 V N 3.656 123.715 119.914 0.241 0.000 2.971 83 V HA 0.358 4.620 4.120 0.237 0.000 0.309 83 V C -1.037 175.256 176.094 0.332 0.000 1.130 83 V CA -0.664 61.795 62.300 0.265 0.000 0.964 83 V CB 3.753 35.715 31.823 0.233 0.000 1.029 83 V HN 0.414 8.684 8.190 0.260 0.076 0.427 84 T N 1.459 116.180 114.554 0.278 0.000 3.828 84 T HA 0.090 4.643 4.350 0.337 0.000 0.248 84 T C -1.151 173.671 174.700 0.203 0.000 0.799 84 T CA 0.922 63.168 62.100 0.244 0.000 1.125 84 T CB 1.290 70.236 68.868 0.129 0.000 0.942 84 T HN 0.308 8.692 8.240 0.240 0.000 0.382 85 Q N 2.909 122.799 119.800 0.150 0.000 2.214 85 Q HA 0.312 4.721 4.340 0.115 0.000 0.251 85 Q C -2.406 173.666 176.000 0.120 0.000 0.936 85 Q CA -2.268 53.605 55.803 0.117 0.000 0.894 85 Q CB -0.515 28.273 28.738 0.084 0.000 1.252 85 Q HN -0.143 8.216 8.270 0.148 0.000 0.448 86 P HA -0.147 4.329 4.420 0.093 0.000 0.265 86 P C -0.989 176.371 177.300 0.100 0.000 1.167 86 P CA 0.684 63.839 63.100 0.091 0.000 0.760 86 P CB 0.236 31.979 31.700 0.071 0.000 0.783 87 S N 1.121 116.882 115.700 0.102 0.000 2.605 87 S HA 0.170 4.703 4.470 0.104 0.000 0.279 87 S C 0.353 175.014 174.600 0.103 0.000 1.166 87 S CA -0.300 57.966 58.200 0.110 0.000 0.975 87 S CB 2.572 65.853 63.200 0.136 0.000 1.111 87 S HN 0.127 8.495 8.310 0.096 0.000 0.465 88 L N 5.899 127.179 121.223 0.095 0.000 2.068 88 L HA -0.059 4.340 4.340 0.098 0.000 0.204 88 L C 1.212 178.156 176.870 0.124 0.000 1.076 88 L CA 2.425 57.322 54.840 0.096 0.000 0.753 88 L CB 0.038 42.137 42.059 0.068 0.000 0.910 88 L HN 0.589 8.873 8.230 0.089 0.000 0.439 89 G N -0.694 108.174 108.800 0.113 0.000 2.418 89 G HA2 -0.317 3.733 3.960 0.151 0.000 0.217 89 G HA3 -0.317 3.706 3.960 0.105 0.000 0.217 89 G C 1.494 176.475 174.900 0.136 0.000 1.158 89 G CA 2.369 47.546 45.100 0.129 0.000 0.771 89 G HN -0.364 7.986 8.290 0.101 0.000 0.545 90 V N 3.092 123.073 119.914 0.111 0.000 2.295 90 V HA -0.393 3.763 4.120 0.061 0.000 0.246 90 V C 2.239 178.392 176.094 0.098 0.000 1.049 90 V CA 3.531 65.886 62.300 0.093 0.000 1.024 90 V CB -0.589 31.302 31.823 0.113 0.000 0.648 90 V HN 0.549 8.808 8.190 0.114 0.000 0.447 91 G N -0.710 108.158 108.800 0.114 0.000 2.421 91 G HA2 -0.363 3.647 3.960 0.083 0.000 0.216 91 G HA3 -0.363 3.658 3.960 0.101 0.000 0.216 91 G C 0.791 175.746 174.900 0.093 0.000 1.171 91 G CA 2.267 47.426 45.100 0.098 0.000 0.775 91 G HN -0.471 7.891 8.290 0.119 0.000 0.543 92 Y N 2.670 122.980 120.300 0.017 0.000 2.163 92 Y HA -0.375 4.174 4.550 -0.001 0.000 0.288 92 Y C 1.829 177.718 175.900 -0.019 0.000 1.136 92 Y CA 3.643 61.745 58.100 0.003 0.000 1.147 92 Y CB 0.376 38.846 38.460 0.017 0.000 0.987 92 Y HN 0.350 8.674 8.280 0.252 0.107 0.509 93 E N -1.386 118.862 120.200 0.079 0.000 2.118 93 E HA -0.375 3.906 4.350 -0.115 0.000 0.195 93 E C 2.756 179.281 176.600 -0.124 0.000 0.992 93 E CA 3.332 59.699 56.400 -0.056 0.000 0.804 93 E CB -0.381 29.320 29.700 0.003 0.000 0.741 93 E HN 0.511 8.874 8.360 0.206 0.120 0.458 94 L N -1.176 120.016 121.223 -0.051 0.000 2.095 94 L HA -0.220 4.129 4.340 0.015 0.000 0.204 94 L C 2.237 179.059 176.870 -0.080 0.000 1.080 94 L CA 2.474 57.314 54.840 -0.000 0.000 0.759 94 L CB -0.229 41.890 42.059 0.101 0.000 0.914 94 L HN 0.503 8.614 8.230 -0.004 0.117 0.439 95 G N -0.877 107.834 108.800 -0.148 0.000 2.414 95 G HA2 -0.344 3.501 3.960 -0.190 0.000 0.215 95 G HA3 -0.344 3.491 3.960 -0.208 0.000 0.215 95 G C 1.112 175.840 174.900 -0.286 0.000 1.188 95 G CA 2.019 46.993 45.100 -0.211 0.000 0.783 95 G HN 0.509 8.616 8.290 -0.122 0.110 0.537 96 R N 1.652 121.881 120.500 -0.451 0.000 2.091 96 R HA -0.287 3.820 4.340 -0.387 0.000 0.238 96 R C 2.106 178.246 176.300 -0.266 0.000 1.136 96 R CA 2.644 58.477 56.100 -0.444 0.000 0.959 96 R CB -0.282 29.626 30.300 -0.654 0.000 0.856 96 R HN 0.561 8.371 8.270 -0.575 0.115 0.437 97 A N -1.254 121.432 122.820 -0.223 0.000 1.930 97 A HA -0.176 4.133 4.320 -0.155 -0.082 0.217 97 A C 1.445 178.970 177.584 -0.099 0.000 1.175 97 A CA 2.598 54.548 52.037 -0.144 0.000 0.627 97 A CB -0.846 18.091 19.000 -0.106 0.000 0.815 97 A HN -0.426 7.503 8.150 -0.238 0.078 0.443 98 V N -1.746 118.097 119.914 -0.119 0.000 2.282 98 V HA -0.477 3.580 4.120 -0.106 0.000 0.249 98 V C 1.229 177.248 176.094 -0.125 0.000 1.057 98 V CA 3.878 66.087 62.300 -0.150 0.000 1.032 98 V CB 0.110 31.770 31.823 -0.272 0.000 0.645 98 V HN -0.184 7.720 8.190 -0.140 0.202 0.447 99 A N -2.425 120.315 122.820 -0.134 0.000 1.871 99 A HA 0.042 4.307 4.320 -0.091 0.000 0.211 99 A C 1.370 178.903 177.584 -0.085 0.000 1.207 99 A CA 2.178 54.152 52.037 -0.105 0.000 0.620 99 A CB 0.345 19.277 19.000 -0.112 0.000 0.860 99 A HN -0.501 7.551 8.150 -0.162 0.001 0.450 100 L N -2.985 118.176 121.223 -0.103 0.000 2.354 100 L HA 0.245 4.547 4.340 -0.064 0.000 0.212 100 L C 0.356 177.180 176.870 -0.077 0.000 1.091 100 L CA 0.331 55.120 54.840 -0.085 0.000 0.828 100 L CB 0.895 42.892 42.059 -0.103 0.000 0.973 100 L HN 0.348 8.390 8.230 -0.135 0.107 0.461 101 G N -2.213 106.532 108.800 -0.091 0.000 2.634 101 G HA2 -0.164 3.753 3.960 -0.071 0.000 0.255 101 G HA3 -0.164 3.717 3.960 -0.080 0.031 0.255 101 G C -1.193 173.690 174.900 -0.028 0.000 1.205 101 G CA -0.262 44.797 45.100 -0.070 0.000 0.884 101 G HN -0.661 7.451 8.290 -0.113 0.111 0.549 102 K N -1.527 118.870 120.400 -0.006 0.000 2.469 102 K HA 0.309 4.645 4.320 0.026 0.000 0.228 102 K C -2.149 174.477 176.600 0.043 0.000 1.266 102 K CA 0.780 57.083 56.287 0.025 0.000 0.775 102 K CB 0.676 33.198 32.500 0.037 0.000 1.582 102 K HN 0.106 8.347 8.250 -0.015 0.000 0.415 103 P HA 0.034 4.492 4.420 0.064 0.000 0.280 103 P C -2.034 175.221 177.300 -0.074 0.000 1.300 103 P CA 0.110 63.217 63.100 0.011 0.000 0.785 103 P CB -0.360 31.336 31.700 -0.006 0.000 0.874 104 I N 4.583 125.108 120.570 -0.074 0.000 2.439 104 I HA 0.331 4.574 4.170 -0.177 -0.180 0.285 104 I C -1.900 174.002 176.117 -0.358 0.000 1.021 104 I CA -1.111 60.106 61.300 -0.138 0.000 1.091 104 I CB 3.141 41.202 38.000 0.101 0.000 1.242 104 I HN 0.546 8.634 8.210 -0.006 0.118 0.439 105 L N 8.461 129.360 121.223 -0.540 0.000 2.313 105 L HA 0.605 4.594 4.340 -0.765 -0.108 0.283 105 L C -2.174 174.372 176.870 -0.541 0.000 1.013 105 L CA -1.481 52.901 54.840 -0.763 0.000 0.816 105 L CB 3.230 44.561 42.059 -1.214 0.000 1.236 105 L HN 0.195 8.136 8.230 -0.482 0.000 0.419 106 C N 5.672 124.683 119.300 -0.481 0.000 2.435 106 C HA 0.851 5.378 4.460 -0.193 -0.183 0.333 106 C C -1.456 173.460 174.990 -0.123 0.000 1.202 106 C CA -2.614 56.255 59.018 -0.248 0.000 1.830 106 C CB 2.442 30.057 27.740 -0.208 0.000 2.326 106 C HN 1.223 9.012 8.230 -0.555 0.108 0.507 107 L N 0.620 121.828 121.223 -0.025 0.000 2.365 107 L HA 0.987 5.663 4.340 0.172 -0.233 0.273 107 L C -1.202 175.914 176.870 0.409 0.000 1.000 107 L CA -1.590 53.307 54.840 0.095 0.000 0.819 107 L CB 2.905 44.746 42.059 -0.363 0.000 1.284 107 L HN 0.246 8.465 8.230 -0.018 0.000 0.418 108 F N 2.808 122.979 119.950 0.369 0.000 2.556 108 F HA 0.793 5.700 4.527 0.271 -0.218 0.314 108 F C -2.339 173.561 175.800 0.168 0.000 1.106 108 F CA -2.542 55.616 58.000 0.264 0.000 0.911 108 F CB 4.529 43.619 39.000 0.150 0.000 1.190 108 F HN 0.569 9.221 8.300 0.586 0.000 0.448 109 R N 4.813 124.768 120.500 -0.909 0.000 2.312 109 R HA 0.756 4.714 4.340 -0.988 -0.210 0.311 109 R C -1.565 173.957 176.300 -1.297 0.000 1.004 109 R CA -3.318 52.137 56.100 -1.076 0.000 0.902 109 R CB 0.431 30.259 30.300 -0.787 0.000 1.073 109 R HN -0.049 7.959 8.270 -0.437 0.000 0.457 110 P HA -0.029 4.190 4.420 -0.336 0.000 0.226 110 P C 0.290 177.455 177.300 -0.225 0.000 1.161 110 P CA 1.753 64.596 63.100 -0.428 0.000 0.804 110 P CB 0.379 31.960 31.700 -0.198 0.000 0.829 111 Q N -1.680 117.966 119.800 -0.257 0.000 2.173 111 Q HA -0.310 3.960 4.340 -0.116 0.000 0.208 111 Q C 1.294 177.229 176.000 -0.109 0.000 0.989 111 Q CA 2.616 58.324 55.803 -0.159 0.000 0.872 111 Q CB -1.147 27.483 28.738 -0.180 0.000 0.909 111 Q HN 0.273 8.308 8.270 -0.347 0.026 0.420 112 S N -2.421 113.205 115.700 -0.124 0.000 2.502 112 S HA 0.013 4.467 4.470 -0.026 0.000 0.215 112 S C -0.048 174.573 174.600 0.035 0.000 1.009 112 S CA -0.637 57.540 58.200 -0.039 0.000 0.908 112 S CB 0.721 63.900 63.200 -0.034 0.000 0.801 112 S HN -0.567 7.603 8.310 -0.209 0.014 0.505 113 G N 1.566 110.394 108.800 0.045 0.000 2.424 113 G HA2 -0.373 3.895 3.960 0.514 0.000 0.294 113 G HA3 -0.373 3.703 3.960 0.194 0.000 0.294 113 G C 0.328 175.412 174.900 0.307 0.000 0.939 113 G CA 1.183 46.447 45.100 0.273 0.000 1.143 113 G HN -0.643 7.471 8.290 -0.103 0.114 0.507 114 R N -1.412 119.310 120.500 0.371 0.000 2.346 114 R HA -0.101 4.325 4.340 0.143 0.000 0.225 114 R C -0.923 175.476 176.300 0.166 0.000 0.987 114 R CA -0.383 55.850 56.100 0.222 0.000 1.106 114 R CB -0.106 30.308 30.300 0.189 0.000 1.090 114 R HN -0.370 8.161 8.270 0.428 -0.004 0.502 115 V N -2.062 117.927 119.914 0.125 0.000 4.156 115 V HA -0.297 3.556 4.120 -0.445 0.000 0.472 115 V C -0.175 175.777 176.094 -0.237 0.000 0.683 115 V CA -0.205 61.979 62.300 -0.194 0.000 1.888 115 V CB -0.567 31.210 31.823 -0.076 0.000 2.269 115 V HN -0.348 7.906 8.190 0.324 0.130 0.499 116 L N 4.584 125.474 121.223 -0.555 0.000 2.554 116 L HA -0.181 4.144 4.340 -0.026 0.000 0.293 116 L C -0.101 176.711 176.870 -0.095 0.000 1.252 116 L CA 0.906 55.610 54.840 -0.226 0.000 0.862 116 L CB 0.566 42.456 42.059 -0.282 0.000 1.113 116 L HN -0.039 7.433 8.230 -1.264 0.000 0.510 117 S N 2.155 117.853 115.700 -0.002 0.000 2.561 117 S HA -0.172 4.302 4.470 0.008 0.000 0.294 117 S C 1.291 175.891 174.600 -0.001 0.000 1.294 117 S CA 1.476 59.684 58.200 0.012 0.000 1.055 117 S CB 0.763 63.988 63.200 0.042 0.000 0.819 117 S HN 0.025 8.358 8.310 0.038 0.000 0.503 118 A N 7.101 129.918 122.820 -0.004 0.000 1.972 118 A HA -0.320 3.992 4.320 -0.015 0.000 0.219 118 A C 1.992 179.581 177.584 0.009 0.000 1.169 118 A CA 3.175 55.209 52.037 -0.005 0.000 0.635 118 A CB -0.120 18.877 19.000 -0.005 0.000 0.810 118 A HN 0.690 8.840 8.150 -0.001 0.000 0.446 119 M N -1.473 118.134 119.600 0.012 0.000 2.098 119 M HA -0.210 4.264 4.480 -0.010 0.000 0.262 119 M C 1.858 178.173 176.300 0.026 0.000 1.072 119 M CA 3.353 58.656 55.300 0.004 0.000 1.133 119 M CB -0.858 31.741 32.600 -0.001 0.000 1.344 119 M HN -0.017 8.258 8.290 0.014 0.023 0.414 120 I N -2.186 118.428 120.570 0.074 0.000 2.226 120 I HA -0.349 3.947 4.170 0.211 0.000 0.245 120 I C 2.146 178.419 176.117 0.261 0.000 1.100 120 I CA 2.152 63.569 61.300 0.196 0.000 1.374 120 I CB -1.690 36.427 38.000 0.194 0.000 1.057 120 I HN -0.239 8.008 8.210 0.061 0.000 0.413 121 R N -0.737 119.841 120.500 0.130 0.000 2.066 121 R HA -0.222 4.197 4.340 0.131 0.000 0.232 121 R C 3.260 179.637 176.300 0.129 0.000 1.131 121 R CA 2.739 58.902 56.100 0.106 0.000 0.955 121 R CB -0.230 30.071 30.300 0.002 0.000 0.851 121 R HN 0.286 8.600 8.270 0.073 0.000 0.432 122 G N -1.842 107.001 108.800 0.072 0.000 2.432 122 G HA2 -0.194 3.795 3.960 0.047 0.000 0.219 122 G HA3 -0.194 3.813 3.960 0.016 -0.037 0.219 122 G C 0.065 174.992 174.900 0.045 0.000 1.135 122 G CA 1.393 46.520 45.100 0.045 0.000 0.767 122 G HN 0.160 8.355 8.290 0.048 0.124 0.550 123 A N 0.307 123.137 122.820 0.017 0.000 2.125 123 A HA -0.210 3.971 4.320 -0.232 0.000 0.219 123 A C -0.306 177.327 177.584 0.082 0.000 1.156 123 A CA 0.398 52.301 52.037 -0.222 0.000 0.671 123 A CB -0.019 18.512 19.000 -0.782 0.000 0.794 123 A HN -0.313 7.753 8.150 0.047 0.112 0.459 124 A N -2.189 120.905 122.820 0.457 0.000 2.504 124 A HA -0.267 4.463 4.320 0.683 0.000 0.280 124 A C -0.489 177.284 177.584 0.314 0.000 1.125 124 A CA 1.027 53.355 52.037 0.484 0.000 0.873 124 A CB -0.847 18.298 19.000 0.242 0.000 0.997 124 A HN -0.539 7.624 8.150 0.365 0.205 0.542 125 D N 3.501 124.131 120.400 0.384 0.000 2.423 125 D HA 0.019 4.742 4.640 0.137 0.000 0.212 125 D C 1.227 177.635 176.300 0.179 0.000 1.060 125 D CA 0.495 54.615 54.000 0.202 0.000 0.872 125 D CB 1.155 42.049 40.800 0.157 0.000 1.012 125 D HN -0.320 8.460 8.370 0.684 0.000 0.503 126 G N 0.393 109.321 108.800 0.214 0.000 2.221 126 G HA2 -0.345 3.773 3.960 0.184 0.000 0.265 126 G HA3 -0.345 3.697 3.960 0.137 0.000 0.265 126 G C -0.303 174.689 174.900 0.153 0.000 1.041 126 G CA 0.845 46.046 45.100 0.168 0.000 0.807 126 G HN 0.010 8.471 8.290 0.286 0.000 0.502 127 S N -1.839 113.963 115.700 0.169 0.000 2.327 127 S HA 0.225 4.768 4.470 0.122 0.000 0.203 127 S C -0.379 174.314 174.600 0.155 0.000 1.326 127 S CA -1.645 56.637 58.200 0.137 0.000 1.248 127 S CB 1.043 64.307 63.200 0.106 0.000 1.199 127 S HN -0.607 7.809 8.310 0.212 0.021 0.422 128 R N -4.864 115.739 120.500 0.172 0.000 2.976 128 R HA -0.344 4.105 4.340 0.182 0.000 0.357 128 R C -1.911 174.483 176.300 0.157 0.000 0.430 128 R CA 1.419 57.618 56.100 0.166 0.000 1.458 128 R CB -1.077 29.306 30.300 0.139 0.000 1.742 128 R HN -0.145 8.232 8.270 0.178 0.000 0.315 129 F N 3.134 123.112 119.950 0.047 0.000 2.405 129 F HA 0.601 5.311 4.527 -0.023 -0.197 0.355 129 F C -2.093 173.750 175.800 0.071 0.000 1.121 129 F CA -0.848 57.164 58.000 0.020 0.000 1.112 129 F CB 1.685 40.691 39.000 0.010 0.000 1.126 129 F HN -0.423 8.004 8.300 0.293 0.048 0.481 130 Q N 6.344 125.752 119.800 -0.653 0.000 2.340 130 Q HA 0.390 4.659 4.340 -0.118 0.000 0.276 130 Q C -2.613 173.179 176.000 -0.347 0.000 1.048 130 Q CA -1.398 54.249 55.803 -0.260 0.000 0.832 130 Q CB 5.291 34.170 28.738 0.234 0.000 1.373 130 Q HN 0.399 8.166 8.270 -0.839 0.000 0.409 131 V N 4.229 124.111 119.914 -0.052 0.000 2.294 131 V HA 0.134 4.360 4.120 -0.069 -0.147 0.272 131 V C -0.778 175.536 176.094 0.367 0.000 1.027 131 V CA -0.338 61.995 62.300 0.055 0.000 0.823 131 V CB 0.111 31.959 31.823 0.041 0.000 1.030 131 V HN 0.312 8.526 8.190 0.041 0.000 0.457 132 W N 8.565 129.854 121.300 -0.017 0.000 2.448 132 W HA 0.142 4.840 4.660 0.063 0.000 0.339 132 W C -1.316 175.306 176.519 0.172 0.000 1.124 132 W CA -2.302 55.076 57.345 0.055 0.000 1.262 132 W CB 1.501 30.965 29.460 0.007 0.000 1.251 132 W HN 0.924 9.280 8.180 0.293 0.000 0.597 133 D N -0.713 119.919 120.400 0.386 0.000 2.277 133 D HA 0.719 5.804 4.640 0.385 -0.214 0.250 133 D C -0.999 175.501 176.300 0.332 0.000 1.032 133 D CA -1.197 52.997 54.000 0.323 0.000 0.947 133 D CB 3.078 44.002 40.800 0.206 0.000 1.159 133 D HN 0.098 8.632 8.370 0.273 0.000 0.460 134 Y N -4.208 116.070 120.300 -0.037 0.000 2.925 134 Y HA 0.161 4.871 4.550 0.003 -0.159 0.349 134 Y C -2.735 173.114 175.900 -0.086 0.000 1.342 134 Y CA -1.154 56.933 58.100 -0.022 0.000 1.093 134 Y CB 1.626 40.102 38.460 0.028 0.000 1.571 134 Y HN 0.021 8.261 8.280 -0.067 0.000 0.438 135 A N -3.070 119.532 122.820 -0.364 0.000 2.574 135 A HA 0.526 4.336 4.320 -0.849 0.000 0.297 135 A C 0.120 177.650 177.584 -0.089 0.000 1.062 135 A CA -1.072 50.686 52.037 -0.465 0.000 0.686 135 A CB 2.738 21.587 19.000 -0.251 0.000 1.285 135 A HN 0.186 8.416 8.150 0.134 0.000 0.403 136 E N 3.860 124.012 120.200 -0.079 0.000 2.253 136 E HA -0.514 3.926 4.350 0.150 0.000 0.202 136 E C 1.366 177.991 176.600 0.042 0.000 1.014 136 E CA 3.249 59.678 56.400 0.048 0.000 0.823 136 E CB -0.195 29.500 29.700 -0.007 0.000 0.736 136 E HN 0.722 8.968 8.360 -0.190 0.000 0.478 137 G N -5.591 103.213 108.800 0.007 0.000 2.744 137 G HA2 -0.107 3.861 3.960 0.014 0.000 0.211 137 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.211 137 G C -0.021 174.905 174.900 0.044 0.000 1.143 137 G CA 0.298 45.406 45.100 0.014 0.000 0.788 137 G HN 0.140 8.375 8.290 -0.033 0.035 0.534 138 E N -3.777 116.473 120.200 0.084 0.000 2.794 138 E HA 0.191 4.595 4.350 0.090 0.000 0.203 138 E C 0.112 176.819 176.600 0.179 0.000 0.953 138 E CA -0.749 55.719 56.400 0.113 0.000 1.284 138 E CB 1.344 31.102 29.700 0.098 0.000 1.077 138 E HN 0.123 8.341 8.360 0.102 0.203 0.508 139 V N 2.656 122.708 119.914 0.230 0.000 2.282 139 V HA -0.571 3.682 4.120 0.222 0.000 0.249 139 V C 0.525 176.648 176.094 0.048 0.000 1.057 139 V CA 5.273 67.680 62.300 0.177 0.000 1.032 139 V CB 0.141 32.041 31.823 0.128 0.000 0.645 139 V HN -0.177 8.141 8.190 0.213 0.000 0.447 140 E N -3.441 116.790 120.200 0.053 0.000 2.160 140 E HA -0.400 3.953 4.350 0.005 0.000 0.195 140 E C 2.145 178.816 176.600 0.119 0.000 0.991 140 E CA 3.209 59.641 56.400 0.053 0.000 0.810 140 E CB -0.736 28.999 29.700 0.058 0.000 0.742 140 E HN 0.533 8.932 8.360 0.063 -0.001 0.466 141 T N 2.308 116.942 114.554 0.133 0.000 2.737 141 T HA -0.269 4.185 4.350 0.173 0.000 0.265 141 T C 1.292 176.129 174.700 0.229 0.000 1.038 141 T CA 3.983 66.184 62.100 0.169 0.000 1.144 141 T CB -0.505 68.448 68.868 0.142 0.000 0.866 141 T HN -0.250 7.922 8.240 0.120 0.140 0.434 142 M N 2.894 122.631 119.600 0.228 0.000 2.073 142 M HA -0.392 4.414 4.480 0.543 0.000 0.258 142 M C 1.725 178.168 176.300 0.238 0.000 1.070 142 M CA 3.186 58.690 55.300 0.340 0.000 1.103 142 M CB -0.634 32.088 32.600 0.204 0.000 1.321 142 M HN -0.367 8.036 8.290 0.188 0.000 0.405 143 L N -2.584 118.689 121.223 0.083 0.000 2.141 143 L HA -0.450 3.783 4.340 -0.179 0.000 0.209 143 L C 2.081 179.183 176.870 0.388 0.000 1.094 143 L CA 3.069 57.961 54.840 0.086 0.000 0.763 143 L CB -0.966 41.145 42.059 0.085 0.000 0.908 143 L HN -0.292 7.968 8.230 0.049 0.000 0.437 144 D N -0.130 120.489 120.400 0.365 0.000 2.117 144 D HA -0.219 4.733 4.640 0.521 0.000 0.197 144 D C 2.621 179.143 176.300 0.370 0.000 0.987 144 D CA 3.303 57.543 54.000 0.399 0.000 0.829 144 D CB -0.084 40.882 40.800 0.276 0.000 0.961 144 D HN 0.229 8.541 8.370 0.273 0.222 0.460 145 R N -0.574 120.154 120.500 0.380 0.000 2.066 145 R HA -0.277 4.223 4.340 0.268 0.000 0.232 145 R C 2.333 178.908 176.300 0.459 0.000 1.131 145 R CA 3.634 59.966 56.100 0.388 0.000 0.955 145 R CB 0.188 30.728 30.300 0.399 0.000 0.851 145 R HN 0.189 8.691 8.270 0.387 0.000 0.432 146 Y N 0.128 120.650 120.300 0.369 0.000 2.145 146 Y HA -0.335 4.407 4.550 0.321 0.000 0.286 146 Y C 1.649 177.536 175.900 -0.021 0.000 1.145 146 Y CA 3.310 61.408 58.100 -0.003 0.000 1.148 146 Y CB 0.074 38.031 38.460 -0.838 0.000 0.981 146 Y HN -0.476 8.175 8.280 0.619 0.000 0.507 147 F N -3.858 116.299 119.950 0.345 0.000 2.234 147 F HA -0.195 4.531 4.527 0.332 0.000 0.299 147 F C 2.475 178.403 175.800 0.213 0.000 1.087 147 F CA 3.184 61.376 58.000 0.318 0.000 1.340 147 F CB -0.169 39.093 39.000 0.438 0.000 1.031 147 F HN 0.357 8.744 8.300 0.342 0.118 0.500 148 E N -0.541 119.870 120.200 0.351 0.000 2.153 148 E HA -0.323 4.142 4.350 0.190 0.000 0.194 148 E C 0.940 177.624 176.600 0.139 0.000 0.988 148 E CA 2.533 59.058 56.400 0.210 0.000 0.811 148 E CB -0.334 29.470 29.700 0.174 0.000 0.746 148 E HN 0.113 8.489 8.360 0.375 0.209 0.466 149 A N -3.956 118.928 122.820 0.107 0.000 2.276 149 A HA -0.052 4.281 4.320 0.021 0.000 0.212 149 A C -0.843 176.752 177.584 0.018 0.000 1.230 149 A CA 0.876 52.927 52.037 0.022 0.000 0.844 149 A CB 0.145 19.128 19.000 -0.028 0.000 0.860 149 A HN -0.377 7.727 8.150 0.123 0.120 0.486 150 Y N -1.720 118.565 120.300 -0.025 0.000 2.473 150 Y HA -0.015 4.524 4.550 -0.019 0.000 0.094 150 Y C -1.485 174.478 175.900 0.105 0.000 0.933 150 Y CA -0.071 58.046 58.100 0.028 0.000 1.798 150 Y CB 2.283 40.783 38.460 0.067 0.000 1.118 150 Y HN -0.259 7.969 8.280 0.231 0.191 0.223 151 L N 0.256 121.792 121.223 0.523 0.000 3.027 151 L HA -0.130 4.362 4.340 0.253 0.000 0.300 151 L C -0.831 176.098 176.870 0.099 0.000 0.991 151 L CA 0.165 55.165 54.840 0.266 0.000 1.110 151 L CB -0.574 41.594 42.059 0.182 0.000 1.587 151 L HN 0.192 8.948 8.230 0.878 0.000 0.419 152 P HA 0.089 4.514 4.420 0.009 0.000 0.211 152 P C 0.490 177.788 177.300 -0.004 0.000 1.150 152 P CA 0.981 64.083 63.100 0.002 0.000 0.896 152 P CB 0.595 32.277 31.700 -0.030 0.000 0.764 153 Q N -3.475 116.322 119.800 -0.004 0.000 2.378 153 Q HA 0.088 4.423 4.340 -0.008 0.000 0.229 153 Q C 1.745 177.745 176.000 0.000 0.000 0.882 153 Q CA 0.738 56.539 55.803 -0.004 0.000 0.936 153 Q CB 0.077 28.814 28.738 -0.002 0.000 1.092 153 Q HN 0.411 8.678 8.270 -0.006 0.000 0.535 154 K N -0.471 119.937 120.400 0.014 0.000 2.152 154 K HA -0.323 4.010 4.320 0.021 0.000 0.206 154 K C 1.541 178.133 176.600 -0.014 0.000 1.048 154 K CA 2.893 59.192 56.287 0.021 0.000 0.933 154 K CB -0.934 31.605 32.500 0.064 0.000 0.721 154 K HN 0.121 8.383 8.250 0.020 0.000 0.447 155 T N -1.619 112.912 114.554 -0.038 0.000 2.720 155 T HA -0.264 4.002 4.350 -0.140 0.000 0.268 155 T C 0.071 174.727 174.700 -0.074 0.000 1.037 155 T CA 2.348 64.391 62.100 -0.096 0.000 1.144 155 T CB 0.265 69.064 68.868 -0.116 0.000 0.864 155 T HN -0.417 7.786 8.240 -0.020 0.025 0.444 156 A N -1.606 121.187 122.820 -0.046 0.000 2.594 156 A HA 0.149 4.448 4.320 -0.035 0.000 0.296 156 A C -2.600 174.974 177.584 -0.017 0.000 1.056 156 A CA 0.159 52.175 52.037 -0.035 0.000 0.693 156 A CB 1.685 20.659 19.000 -0.043 0.000 1.278 156 A HN -0.731 7.313 8.150 -0.035 0.085 0.408 157 S N 0.302 115.997 115.700 -0.009 0.000 2.689 157 S HA 0.251 4.725 4.470 0.006 0.000 0.274 157 S C 0.355 174.963 174.600 0.013 0.000 1.176 157 S CA -0.904 57.301 58.200 0.008 0.000 1.014 157 S CB 1.220 64.433 63.200 0.022 0.000 1.071 157 S HN 0.112 8.413 8.310 -0.015 0.000 0.478 158 S N 5.088 120.798 115.700 0.017 0.000 2.406 158 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 158 S C 0.661 175.306 174.600 0.075 0.000 1.020 158 S CA 1.348 59.560 58.200 0.021 0.000 0.965 158 S CB 0.388 63.598 63.200 0.017 0.000 0.798 158 S HN 0.262 8.580 8.310 0.014 0.000 0.488 159 S N 1.216 116.976 115.700 0.100 0.000 2.617 159 S HA 0.051 4.689 4.470 0.281 0.000 0.283 159 S C -1.330 173.418 174.600 0.247 0.000 1.189 159 S CA -0.077 58.232 58.200 0.182 0.000 1.036 159 S CB 1.605 64.850 63.200 0.074 0.000 1.014 159 S HN -0.496 7.834 8.310 0.064 0.018 0.522 160 H N -2.275 116.794 119.070 -0.002 0.000 2.488 160 H HA 0.456 5.012 4.556 -0.000 0.000 0.237 160 H C -2.233 173.095 175.328 0.001 0.000 1.395 160 H CA -3.496 52.552 56.048 -0.000 0.000 1.491 160 H CB -1.166 28.596 29.762 0.000 0.000 1.567 160 H HN 0.154 8.595 8.280 0.268 0.000 0.508 161 P HA -0.035 4.275 4.420 -0.184 0.000 0.267 161 P C -0.624 176.620 177.300 -0.094 0.000 1.201 161 P CA -0.121 62.903 63.100 -0.127 0.000 0.775 161 P CB 0.649 32.315 31.700 -0.056 0.000 0.854 162 S N 1.477 117.122 115.700 -0.091 0.000 2.566 162 S HA -0.172 4.272 4.470 -0.043 0.000 0.280 162 S C -0.440 174.149 174.600 -0.018 0.000 1.343 162 S CA 1.448 59.619 58.200 -0.048 0.000 1.036 162 S CB 0.172 63.348 63.200 -0.041 0.000 0.866 162 S HN 0.288 8.537 8.310 -0.103 0.000 0.526 163 A N 0.000 122.819 122.820 -0.001 0.000 2.254 163 A HA 0.000 4.322 4.320 0.004 0.000 0.244 163 A CA 0.000 52.042 52.037 0.008 0.000 0.836 163 A CB 0.000 19.010 19.000 0.016 0.000 0.831 163 A HN 0.000 8.152 8.150 0.003 0.000 0.486