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 2ka7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKKYTKTH EWVSIEDKVA TVGITNHAQE QLGDVVYVDL PEVGREVKKG DATA SEQUENCE EVVASIESVK AAADVYAPLS GKIVEVNEKL DTEPELINKD PEGEGWLFKM DATA SEQUENCE EISDEGELED LLDEQAYQEF CAQE 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 4.469 4.480 -0.019 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N -0.880 119.507 120.400 -0.022 0.000 2.318 2 K HA 0.678 5.125 4.320 -0.033 -0.147 0.249 2 K C -1.022 175.565 176.600 -0.022 0.000 0.942 2 K CA -1.203 55.068 56.287 -0.027 0.000 0.808 2 K CB 2.107 34.589 32.500 -0.031 0.000 1.189 2 K HN -0.617 7.622 8.250 -0.018 0.000 0.428 3 M N 4.065 123.649 119.600 -0.026 0.000 2.294 3 M HA 0.143 4.618 4.480 -0.008 0.000 0.280 3 M C -2.645 173.635 176.300 -0.033 0.000 1.085 3 M CA 0.701 55.989 55.300 -0.020 0.000 0.969 3 M CB 3.446 36.034 32.600 -0.020 0.000 1.770 3 M HN 0.869 9.138 8.290 -0.034 0.000 0.485 4 K N 8.058 128.440 120.400 -0.029 0.000 2.640 4 K HA 0.415 4.839 4.320 -0.113 -0.172 0.245 4 K C -1.766 174.779 176.600 -0.091 0.000 0.962 4 K CA -1.082 55.148 56.287 -0.094 0.000 0.896 4 K CB 1.790 34.220 32.500 -0.115 0.000 1.147 4 K HN 0.221 8.473 8.250 0.004 0.000 0.445 5 K N 4.016 124.323 120.400 -0.155 0.000 2.267 5 K HA 0.571 5.077 4.320 0.173 -0.081 0.236 5 K C -1.152 175.233 176.600 -0.359 0.000 1.030 5 K CA -1.931 54.316 56.287 -0.067 0.000 0.930 5 K CB 2.932 35.431 32.500 -0.001 0.000 1.182 5 K HN 0.224 8.373 8.250 -0.167 0.000 0.474 6 Y N -5.520 114.770 120.300 -0.018 0.000 2.588 6 Y HA 0.548 5.186 4.550 -0.082 -0.137 0.343 6 Y C -0.486 175.354 175.900 -0.101 0.000 1.065 6 Y CA -1.025 57.023 58.100 -0.086 0.000 1.038 6 Y CB 4.540 42.910 38.460 -0.151 0.000 1.297 6 Y HN 0.587 9.015 8.280 0.247 0.000 0.467 7 T N -0.653 113.907 114.554 0.009 0.000 2.919 7 T HA 0.422 4.734 4.350 -0.064 0.000 0.282 7 T C 0.767 175.423 174.700 -0.074 0.000 1.020 7 T CA -2.947 59.126 62.100 -0.046 0.000 0.994 7 T CB 2.860 71.703 68.868 -0.043 0.000 1.180 7 T HN 0.566 8.792 8.240 -0.022 0.000 0.566 8 K N -2.213 118.095 120.400 -0.153 0.000 2.486 8 K HA -0.004 4.016 4.320 -0.499 0.000 0.194 8 K C 0.469 177.145 176.600 0.127 0.000 1.033 8 K CA 1.916 58.097 56.287 -0.176 0.000 1.004 8 K CB -0.119 32.251 32.500 -0.217 0.000 0.798 8 K HN 0.235 8.411 8.250 -0.122 0.000 0.495 9 T N 1.438 115.991 114.554 -0.002 0.000 3.242 9 T HA 0.319 4.456 4.350 -0.355 0.000 0.253 9 T C -0.996 173.394 174.700 -0.516 0.000 0.946 9 T CA -1.093 60.859 62.100 -0.246 0.000 0.944 9 T CB -0.174 68.710 68.868 0.025 0.000 1.122 9 T HN -0.667 7.510 8.240 -0.014 0.055 0.546 10 H N -4.138 115.090 119.070 0.263 0.000 2.527 10 H HA -0.404 4.284 4.556 0.221 0.000 0.321 10 H C -2.069 173.318 175.328 0.098 0.000 1.092 10 H CA 0.216 56.408 56.048 0.241 0.000 1.118 10 H CB -3.072 26.918 29.762 0.380 0.000 1.536 10 H HN -0.144 8.179 8.280 0.213 0.085 0.407 11 E N -1.303 118.914 120.200 0.029 0.000 2.317 11 E HA 0.739 5.214 4.350 -0.038 -0.148 0.270 11 E C -1.954 174.599 176.600 -0.077 0.000 0.885 11 E CA -2.101 54.264 56.400 -0.058 0.000 0.760 11 E CB 3.895 33.526 29.700 -0.114 0.000 1.227 11 E HN -0.486 7.856 8.360 -0.030 0.000 0.434 12 W N 2.182 123.337 121.300 -0.242 0.000 2.719 12 W HA 0.800 5.141 4.660 -0.744 -0.128 0.352 12 W C -2.478 173.796 176.519 -0.408 0.000 1.085 12 W CA -2.487 54.557 57.345 -0.502 0.000 1.187 12 W CB 3.015 32.168 29.460 -0.512 0.000 1.417 12 W HN 1.154 9.045 8.180 -0.482 0.000 0.557 13 V N -2.348 117.503 119.914 -0.105 0.000 2.914 13 V HA 0.423 4.494 4.120 -0.264 -0.110 0.314 13 V C -1.109 175.010 176.094 0.041 0.000 1.084 13 V CA -2.032 60.189 62.300 -0.133 0.000 0.963 13 V CB 3.597 35.312 31.823 -0.181 0.000 1.025 13 V HN 0.445 8.452 8.190 -0.306 0.000 0.432 14 S N 3.327 119.032 115.700 0.009 0.000 2.312 14 S HA 0.378 5.020 4.470 -0.003 -0.173 0.173 14 S C -0.591 173.977 174.600 -0.053 0.000 1.488 14 S CA -0.649 57.565 58.200 0.023 0.000 1.239 14 S CB 0.695 63.979 63.200 0.141 0.000 1.215 14 S HN 0.347 8.566 8.310 -0.081 0.043 0.438 15 I N 5.963 126.498 120.570 -0.058 0.000 2.556 15 I HA -0.092 4.233 4.170 -0.066 -0.196 0.284 15 I C -1.265 174.821 176.117 -0.051 0.000 1.114 15 I CA 1.601 62.867 61.300 -0.057 0.000 1.418 15 I CB 0.125 38.097 38.000 -0.048 0.000 1.394 15 I HN 0.651 8.829 8.210 -0.052 0.000 0.552 16 E N 8.303 128.471 120.200 -0.054 0.000 3.130 16 E HA 0.305 4.800 4.350 -0.042 -0.170 0.264 16 E C 1.070 177.647 176.600 -0.039 0.000 1.006 16 E CA 0.341 56.712 56.400 -0.048 0.000 0.973 16 E CB 1.366 31.032 29.700 -0.057 0.000 3.001 16 E HN -0.209 8.115 8.360 -0.060 0.000 0.586 17 D N 0.668 121.044 120.400 -0.040 0.000 2.074 17 D HA -0.121 4.503 4.640 -0.027 0.000 0.221 17 D C 0.923 177.204 176.300 -0.031 0.000 0.972 17 D CA 2.135 56.116 54.000 -0.032 0.000 0.901 17 D CB 0.216 40.997 40.800 -0.031 0.000 1.047 17 D HN -0.002 8.341 8.370 -0.045 0.000 0.453 18 K N -3.347 117.034 120.400 -0.033 0.000 2.477 18 K HA 0.154 4.459 4.320 -0.026 0.000 0.208 18 K C -1.819 174.761 176.600 -0.033 0.000 1.117 18 K CA -0.243 56.028 56.287 -0.028 0.000 1.039 18 K CB 1.276 33.764 32.500 -0.020 0.000 0.937 18 K HN -0.171 8.058 8.250 -0.036 0.000 0.570 19 V N -0.473 119.413 119.914 -0.048 0.000 2.540 19 V HA 0.484 4.763 4.120 -0.045 -0.186 0.302 19 V C -1.973 174.069 176.094 -0.087 0.000 1.035 19 V CA -1.765 60.499 62.300 -0.060 0.000 0.873 19 V CB 2.944 34.728 31.823 -0.064 0.000 0.992 19 V HN -0.576 7.583 8.190 -0.052 0.000 0.428 20 A N 7.223 129.983 122.820 -0.100 0.000 2.256 20 A HA 0.593 5.037 4.320 -0.119 -0.195 0.317 20 A C -0.737 176.719 177.584 -0.213 0.000 1.318 20 A CA -2.151 49.804 52.037 -0.136 0.000 0.894 20 A CB 1.500 20.423 19.000 -0.129 0.000 1.165 20 A HN 0.988 8.984 8.150 -0.081 0.106 0.525 21 T N 9.062 123.476 114.554 -0.233 0.000 2.752 21 T HA 0.079 4.372 4.350 -0.363 -0.161 0.295 21 T C -0.119 174.300 174.700 -0.469 0.000 0.923 21 T CA 1.495 63.392 62.100 -0.340 0.000 1.112 21 T CB 0.349 68.999 68.868 -0.363 0.000 0.884 21 T HN 0.219 8.267 8.240 -0.173 0.089 0.525 22 V N 7.552 127.061 119.914 -0.676 0.000 2.686 22 V HA 0.658 4.423 4.120 -0.951 -0.216 0.295 22 V C -1.537 173.831 176.094 -1.211 0.000 1.057 22 V CA -2.279 59.437 62.300 -0.973 0.000 1.012 22 V CB 2.257 33.377 31.823 -1.171 0.000 1.006 22 V HN 0.616 8.335 8.190 -0.609 0.106 0.477 23 G N 3.771 111.501 108.800 -1.784 0.000 2.677 23 G HA2 0.647 4.337 3.960 -0.572 0.000 0.291 23 G HA3 0.647 3.998 3.960 -1.016 0.000 0.291 23 G C -2.505 171.938 174.900 -0.762 0.000 1.435 23 G CA -0.616 43.806 45.100 -1.131 0.000 0.826 23 G HN -0.097 7.065 8.290 -1.880 0.000 0.491 24 I N -3.950 116.527 120.570 -0.155 0.000 2.662 24 I HA 0.638 4.955 4.170 0.056 -0.113 0.291 24 I C 0.262 176.597 176.117 0.363 0.000 1.046 24 I CA -0.944 60.416 61.300 0.099 0.000 1.361 24 I CB 0.841 38.935 38.000 0.157 0.000 1.429 24 I HN 0.200 8.370 8.210 -0.067 0.000 0.558 25 T N 0.055 114.859 114.554 0.417 0.000 2.788 25 T HA 0.031 4.761 4.350 0.504 -0.077 0.280 25 T C 1.463 176.361 174.700 0.330 0.000 0.984 25 T CA -1.118 61.247 62.100 0.441 0.000 0.972 25 T CB 1.122 70.237 68.868 0.411 0.000 1.039 25 T HN 0.111 8.452 8.240 0.366 0.118 0.530 26 N N 1.751 120.624 118.700 0.288 0.000 2.094 26 N HA -0.453 4.383 4.740 0.161 0.000 0.191 26 N C 1.181 176.811 175.510 0.201 0.000 1.023 26 N CA 3.753 56.926 53.050 0.205 0.000 0.857 26 N CB 0.097 38.684 38.487 0.166 0.000 1.013 26 N HN 0.125 9.010 8.380 0.295 -0.328 0.426 27 H N 0.418 119.585 119.070 0.162 0.000 2.489 27 H HA -0.234 4.348 4.556 0.043 0.000 0.295 27 H C 0.331 175.619 175.328 -0.066 0.000 1.082 27 H CA 2.944 59.040 56.048 0.080 0.000 1.295 27 H CB 0.123 29.988 29.762 0.173 0.000 1.380 27 H HN -0.013 8.536 8.280 0.448 0.000 0.548 28 A N -2.342 120.509 122.820 0.052 0.000 1.887 28 A HA -0.080 3.965 4.320 -0.458 0.000 0.212 28 A C 1.525 179.080 177.584 -0.048 0.000 1.198 28 A CA 2.441 54.398 52.037 -0.134 0.000 0.628 28 A CB 0.197 19.254 19.000 0.095 0.000 0.847 28 A HN -0.384 7.713 8.150 0.201 0.173 0.449 29 Q N -1.925 117.891 119.800 0.028 0.000 2.291 29 Q HA -0.347 4.003 4.340 0.017 0.000 0.206 29 Q C 2.311 178.302 176.000 -0.014 0.000 0.976 29 Q CA 2.446 58.261 55.803 0.020 0.000 0.875 29 Q CB -1.248 27.521 28.738 0.051 0.000 0.927 29 Q HN -0.526 7.793 8.270 0.082 0.000 0.450 30 E N -1.826 118.347 120.200 -0.045 0.000 2.110 30 E HA -0.333 3.987 4.350 -0.049 0.000 0.193 30 E C 1.270 177.814 176.600 -0.093 0.000 0.988 30 E CA 2.473 58.825 56.400 -0.080 0.000 0.804 30 E CB -0.170 29.443 29.700 -0.146 0.000 0.745 30 E HN -0.508 7.806 8.360 -0.039 0.023 0.458 31 Q N -3.355 116.378 119.800 -0.111 0.000 2.204 31 Q HA -0.084 4.205 4.340 -0.086 0.000 0.198 31 Q C 1.698 177.674 176.000 -0.041 0.000 0.946 31 Q CA 1.336 57.087 55.803 -0.088 0.000 0.859 31 Q CB 0.797 29.472 28.738 -0.105 0.000 0.946 31 Q HN -0.578 7.495 8.270 -0.132 0.118 0.474 32 L N -3.858 117.349 121.223 -0.026 0.000 2.004 32 L HA -0.177 4.163 4.340 -0.001 0.000 0.205 32 L C 1.215 178.083 176.870 -0.004 0.000 1.089 32 L CA 1.234 56.071 54.840 -0.005 0.000 0.756 32 L CB 0.751 42.815 42.059 0.008 0.000 0.900 32 L HN -0.768 7.442 8.230 -0.034 0.000 0.440 33 G N -3.837 104.962 108.800 -0.002 0.000 2.594 33 G HA2 -0.282 3.679 3.960 0.000 0.000 0.217 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 33 G C -0.161 174.744 174.900 0.008 0.000 1.163 33 G CA -0.241 44.859 45.100 0.001 0.000 1.074 33 G HN -0.610 7.679 8.290 -0.002 0.000 0.589 34 D N 4.960 125.365 120.400 0.009 0.000 2.490 34 D HA 0.013 4.660 4.640 0.010 0.000 0.255 34 D C 0.582 176.890 176.300 0.014 0.000 1.248 34 D CA 0.275 54.281 54.000 0.011 0.000 0.887 34 D CB -1.191 39.615 40.800 0.010 0.000 0.978 34 D HN 0.112 8.486 8.370 0.007 0.000 0.491 35 V N 0.832 120.754 119.914 0.014 0.000 2.338 35 V HA -0.501 3.632 4.120 0.021 0.000 0.205 35 V C 0.822 176.935 176.094 0.033 0.000 0.885 35 V CA 2.765 65.077 62.300 0.020 0.000 1.015 35 V CB 0.177 32.006 31.823 0.010 0.000 0.691 35 V HN 0.072 8.147 8.190 0.012 0.122 0.535 36 V N -7.586 112.357 119.914 0.049 0.000 3.734 36 V HA -0.083 4.072 4.120 0.057 0.000 0.239 36 V C -2.112 174.076 176.094 0.156 0.000 1.716 36 V CA 0.820 63.167 62.300 0.079 0.000 0.868 36 V CB 1.426 33.293 31.823 0.073 0.000 0.887 36 V HN 0.098 8.312 8.190 0.040 0.000 0.451 37 Y N -2.501 117.785 120.300 -0.024 0.000 2.656 37 Y HA 0.266 4.796 4.550 -0.035 0.000 0.334 37 Y C -2.433 173.445 175.900 -0.036 0.000 1.179 37 Y CA -1.506 56.575 58.100 -0.031 0.000 1.050 37 Y CB 3.171 41.614 38.460 -0.028 0.000 1.308 37 Y HN -0.640 7.719 8.280 0.132 0.000 0.456 38 V N -1.466 117.838 119.914 -1.017 0.000 2.841 38 V HA 0.367 4.274 4.120 -0.548 -0.116 0.310 38 V C -2.284 173.085 176.094 -1.209 0.000 1.090 38 V CA -2.239 59.573 62.300 -0.813 0.000 0.930 38 V CB 3.598 35.170 31.823 -0.418 0.000 1.014 38 V HN -0.221 6.903 8.190 -1.776 0.000 0.425 39 D N 4.615 124.644 120.400 -0.620 0.000 2.499 39 D HA 0.240 4.699 4.640 -0.301 0.000 0.225 39 D C -1.217 174.948 176.300 -0.226 0.000 1.124 39 D CA -1.217 52.599 54.000 -0.306 0.000 0.938 39 D CB -0.584 40.174 40.800 -0.069 0.000 1.014 39 D HN 0.370 8.397 8.370 -0.397 0.105 0.517 40 L N 4.142 125.233 121.223 -0.221 0.000 2.379 40 L HA 0.435 4.648 4.340 -0.211 0.000 0.269 40 L C -1.335 175.422 176.870 -0.188 0.000 1.084 40 L CA -2.318 52.405 54.840 -0.194 0.000 0.802 40 L CB 0.265 42.227 42.059 -0.161 0.000 1.175 40 L HN -0.317 7.779 8.230 -0.223 0.000 0.448 41 P HA 0.125 4.420 4.420 -0.208 0.000 0.275 41 P C -2.111 175.102 177.300 -0.145 0.000 1.266 41 P CA -1.022 61.924 63.100 -0.257 0.000 0.793 41 P CB 0.673 32.108 31.700 -0.443 0.000 1.074 42 E N -0.557 119.577 120.200 -0.110 0.000 2.331 42 E HA -0.017 4.305 4.350 -0.046 0.000 0.272 42 E C 0.635 177.207 176.600 -0.046 0.000 1.036 42 E CA -0.634 55.730 56.400 -0.060 0.000 0.864 42 E CB 1.424 31.097 29.700 -0.045 0.000 1.035 42 E HN 0.121 8.405 8.360 -0.126 0.000 0.408 43 V N 6.009 125.915 119.914 -0.013 0.000 3.593 43 V HA -0.089 4.048 4.120 0.028 0.000 0.275 43 V C -0.809 175.293 176.094 0.013 0.000 1.237 43 V CA 0.456 62.765 62.300 0.015 0.000 1.194 43 V CB -1.101 30.740 31.823 0.030 0.000 0.949 43 V HN 0.659 8.843 8.190 -0.010 0.000 0.467 44 G N -1.968 106.831 108.800 -0.002 0.000 4.750 44 G HA2 0.176 4.240 3.960 0.008 0.000 0.266 44 G HA3 0.176 4.136 3.960 -0.001 0.000 0.266 44 G C -2.260 172.634 174.900 -0.010 0.000 1.000 44 G CA 0.171 45.271 45.100 -0.001 0.000 0.776 44 G HN -0.246 7.882 8.290 -0.016 0.152 0.357 45 R N 0.284 120.770 120.500 -0.024 0.000 2.404 45 R HA 0.220 4.544 4.340 -0.027 0.000 0.291 45 R C -1.254 175.032 176.300 -0.023 0.000 1.025 45 R CA -0.751 55.328 56.100 -0.035 0.000 0.991 45 R CB 2.441 32.700 30.300 -0.067 0.000 1.053 45 R HN -0.461 7.791 8.270 -0.031 0.000 0.479 46 E N 5.248 125.439 120.200 -0.016 0.000 2.301 46 E HA 0.268 4.754 4.350 0.005 -0.133 0.275 46 E C -0.567 176.028 176.600 -0.009 0.000 1.030 46 E CA 0.214 56.611 56.400 -0.005 0.000 0.852 46 E CB 1.490 31.190 29.700 -0.001 0.000 1.060 46 E HN 0.214 8.564 8.360 -0.017 0.000 0.401 47 V N -1.025 118.894 119.914 0.008 0.000 3.156 47 V HA 0.572 4.693 4.120 0.000 0.000 0.310 47 V C -2.089 174.023 176.094 0.030 0.000 1.234 47 V CA -3.152 59.157 62.300 0.015 0.000 1.065 47 V CB 3.633 35.469 31.823 0.021 0.000 1.088 47 V HN 0.886 9.088 8.190 0.021 0.000 0.451 48 K N 0.118 120.542 120.400 0.039 0.000 2.433 48 K HA 0.287 4.623 4.320 0.028 0.000 0.252 48 K C 0.692 177.321 176.600 0.049 0.000 1.015 48 K CA -2.031 54.277 56.287 0.035 0.000 0.860 48 K CB 3.101 35.617 32.500 0.026 0.000 1.359 48 K HN 0.191 8.469 8.250 0.046 0.000 0.452 49 K N 0.886 121.305 120.400 0.032 0.000 3.077 49 K HA -0.066 4.380 4.320 0.038 -0.103 0.269 49 K C -0.527 176.090 176.600 0.029 0.000 0.973 49 K CA 0.344 56.647 56.287 0.027 0.000 1.162 49 K CB -1.867 30.636 32.500 0.004 0.000 1.079 49 K HN 0.539 8.801 8.250 0.020 0.000 0.456 50 G N -0.746 108.089 108.800 0.058 0.000 3.561 50 G HA2 -0.038 3.996 3.960 0.122 0.000 0.248 50 G HA3 -0.038 3.923 3.960 0.001 0.000 0.248 50 G C -1.837 173.135 174.900 0.120 0.000 3.909 50 G CA 0.434 45.576 45.100 0.071 0.000 0.463 50 G HN -0.134 8.056 8.290 0.072 0.142 0.270 51 E N 2.332 122.639 120.200 0.178 0.000 2.287 51 E HA 0.101 4.538 4.350 0.145 0.000 0.274 51 E C -1.175 175.494 176.600 0.116 0.000 0.896 51 E CA -0.639 55.843 56.400 0.135 0.000 0.788 51 E CB 4.045 33.782 29.700 0.062 0.000 1.244 51 E HN -0.037 8.541 8.360 0.192 -0.103 0.408 52 V N 7.681 127.642 119.914 0.079 0.000 3.431 52 V HA -0.058 4.036 4.120 -0.192 -0.089 0.303 52 V C -0.678 175.346 176.094 -0.117 0.000 1.179 52 V CA 0.439 62.679 62.300 -0.100 0.000 1.284 52 V CB -1.260 30.458 31.823 -0.175 0.000 1.036 52 V HN 0.633 8.897 8.190 0.124 0.000 0.425 53 V N -5.323 114.517 119.914 -0.123 0.000 3.541 53 V HA -0.160 3.845 4.120 -0.191 0.000 0.272 53 V C -1.242 174.664 176.094 -0.313 0.000 1.215 53 V CA 0.485 62.639 62.300 -0.243 0.000 1.176 53 V CB -1.164 30.445 31.823 -0.355 0.000 0.854 53 V HN -0.323 7.709 8.190 -0.067 0.118 0.496 54 A N -2.822 119.898 122.820 -0.167 0.000 3.045 54 A HA 0.423 4.844 4.320 -0.166 -0.201 0.244 54 A C -0.638 176.887 177.584 -0.099 0.000 0.917 54 A CA -1.852 50.125 52.037 -0.100 0.000 1.075 54 A CB 0.143 19.237 19.000 0.156 0.000 1.202 54 A HN -0.759 7.217 8.150 -0.130 0.096 0.486 55 S N 0.353 115.979 115.700 -0.124 0.000 2.580 55 S HA 0.024 4.558 4.470 -0.120 -0.136 0.266 55 S C -0.825 173.714 174.600 -0.101 0.000 1.354 55 S CA 1.499 59.636 58.200 -0.106 0.000 1.008 55 S CB 1.003 64.158 63.200 -0.076 0.000 0.898 55 S HN -0.444 7.787 8.310 -0.130 0.000 0.555 56 I N 2.017 122.552 120.570 -0.059 0.000 2.517 56 I HA 0.287 4.399 4.170 -0.097 0.000 0.280 56 I C -1.579 174.547 176.117 0.015 0.000 1.061 56 I CA -0.795 60.478 61.300 -0.045 0.000 1.091 56 I CB 1.461 39.444 38.000 -0.028 0.000 1.205 56 I HN 0.367 8.548 8.210 -0.048 0.000 0.459 57 E N 6.706 126.952 120.200 0.075 0.000 2.313 57 E HA 0.295 4.838 4.350 0.064 -0.155 0.272 57 E C -0.408 176.244 176.600 0.086 0.000 1.038 57 E CA -0.293 56.167 56.400 0.099 0.000 0.863 57 E CB 1.941 31.733 29.700 0.153 0.000 1.060 57 E HN 0.336 8.750 8.360 0.089 0.000 0.402 58 S N 1.003 116.738 115.700 0.059 0.000 2.751 58 S HA 0.410 4.826 4.470 0.055 0.087 0.310 58 S C 2.193 176.816 174.600 0.038 0.000 1.128 58 S CA -1.977 56.251 58.200 0.046 0.000 0.931 58 S CB 2.774 65.992 63.200 0.030 0.000 1.177 58 S HN 0.477 8.716 8.310 0.049 0.101 0.530 59 V N -4.665 115.266 119.914 0.028 0.000 2.363 59 V HA -0.390 3.741 4.120 0.018 0.000 0.254 59 V C 0.601 176.703 176.094 0.014 0.000 1.074 59 V CA 2.707 65.018 62.300 0.019 0.000 1.069 59 V CB 0.135 31.967 31.823 0.014 0.000 0.659 59 V HN 0.215 8.421 8.190 0.028 0.000 0.455 60 K N -1.014 119.395 120.400 0.015 0.000 3.446 60 K HA 0.103 4.475 4.320 0.014 -0.044 0.168 60 K C -1.952 174.658 176.600 0.017 0.000 1.108 60 K CA -0.128 56.168 56.287 0.014 0.000 0.738 60 K CB 0.723 33.228 32.500 0.009 0.000 0.912 60 K HN -0.558 7.684 8.250 0.017 0.018 0.541 61 A N -1.500 121.333 122.820 0.022 0.000 2.515 61 A HA 0.381 4.715 4.320 0.023 0.000 0.299 61 A C -2.781 174.821 177.584 0.031 0.000 1.179 61 A CA -0.117 51.935 52.037 0.025 0.000 0.656 61 A CB 2.449 21.463 19.000 0.023 0.000 1.306 61 A HN -0.592 7.574 8.150 0.026 0.000 0.459 62 A N -2.220 120.619 122.820 0.032 0.000 2.532 62 A HA 1.071 5.595 4.320 0.033 -0.184 0.290 62 A C -1.603 176.002 177.584 0.034 0.000 1.143 62 A CA -1.461 50.594 52.037 0.031 0.000 0.728 62 A CB 3.019 22.035 19.000 0.027 0.000 1.317 62 A HN 0.191 8.361 8.150 0.034 0.000 0.414 63 A N -0.626 122.206 122.820 0.019 0.000 2.491 63 A HA 0.309 4.657 4.320 0.046 0.000 0.293 63 A C -2.826 174.717 177.584 -0.068 0.000 1.047 63 A CA -0.030 52.021 52.037 0.022 0.000 0.735 63 A CB 2.553 21.601 19.000 0.079 0.000 1.281 63 A HN -0.037 8.116 8.150 0.004 0.000 0.398 64 D N 3.821 124.115 120.400 -0.178 0.000 2.316 64 D HA 0.078 4.531 4.640 -0.311 0.000 0.245 64 D C -0.452 175.488 176.300 -0.599 0.000 1.171 64 D CA -1.130 52.606 54.000 -0.439 0.000 0.856 64 D CB 0.431 40.832 40.800 -0.664 0.000 1.090 64 D HN 0.049 8.336 8.370 -0.139 0.000 0.476 65 V N 3.474 123.158 119.914 -0.383 0.000 2.284 65 V HA 0.003 4.005 4.120 -0.197 0.000 0.260 65 V C -0.804 175.177 176.094 -0.188 0.000 1.084 65 V CA -0.629 61.537 62.300 -0.223 0.000 0.894 65 V CB -0.952 30.835 31.823 -0.059 0.000 1.119 65 V HN 0.372 8.393 8.190 -0.282 0.000 0.484 66 Y N 6.047 126.350 120.300 0.005 0.000 2.584 66 Y HA -0.223 4.396 4.550 0.018 -0.058 0.351 66 Y C -0.180 175.734 175.900 0.022 0.000 1.030 66 Y CA -0.629 57.478 58.100 0.010 0.000 1.332 66 Y CB -1.851 36.605 38.460 -0.007 0.000 1.148 66 Y HN -0.413 7.742 8.280 -0.209 0.000 0.528 67 A N 4.856 127.796 122.820 0.200 0.000 2.583 67 A HA -0.161 4.400 4.320 0.232 -0.102 0.231 67 A C -0.778 176.867 177.584 0.102 0.000 1.065 67 A CA -0.402 51.758 52.037 0.206 0.000 0.760 67 A CB -0.564 18.601 19.000 0.275 0.000 1.001 67 A HN 0.649 8.811 8.150 0.182 0.097 0.509 68 P HA 0.019 4.427 4.420 -0.020 0.000 0.218 68 P C -1.263 176.029 177.300 -0.014 0.000 1.151 68 P CA 0.964 64.047 63.100 -0.027 0.000 0.850 68 P CB 1.288 32.923 31.700 -0.109 0.000 0.801 69 L N -2.888 118.335 121.223 0.000 0.000 2.283 69 L HA 0.351 4.690 4.340 -0.002 0.000 0.259 69 L C -0.131 176.756 176.870 0.028 0.000 1.027 69 L CA -2.176 52.665 54.840 0.003 0.000 0.828 69 L CB 2.148 44.199 42.059 -0.013 0.000 1.380 69 L HN -0.479 7.763 8.230 0.019 0.000 0.425 70 S N -1.053 114.659 115.700 0.020 0.000 2.624 70 S HA 0.006 4.551 4.470 0.037 -0.053 0.263 70 S C 0.074 174.689 174.600 0.026 0.000 1.287 70 S CA 0.108 58.323 58.200 0.026 0.000 0.990 70 S CB 1.279 64.488 63.200 0.015 0.000 0.950 70 S HN 0.325 8.640 8.310 0.009 0.000 0.561 71 G N 0.468 109.285 108.800 0.029 0.000 2.325 71 G HA2 -0.154 3.817 3.960 0.019 0.000 0.285 71 G HA3 -0.154 3.943 3.960 0.031 -0.118 0.285 71 G C -3.461 171.463 174.900 0.039 0.000 1.303 71 G CA -0.206 44.911 45.100 0.030 0.000 0.970 71 G HN -0.581 7.725 8.290 0.028 0.000 0.490 72 K N -0.279 120.146 120.400 0.042 0.000 2.507 72 K HA 0.860 5.359 4.320 0.031 -0.160 0.251 72 K C -1.106 175.530 176.600 0.059 0.000 0.943 72 K CA -2.077 54.232 56.287 0.037 0.000 0.794 72 K CB 3.648 36.160 32.500 0.020 0.000 1.188 72 K HN 0.186 8.459 8.250 0.038 0.000 0.428 73 I N 5.756 126.363 120.570 0.061 0.000 2.752 73 I HA -0.099 4.357 4.170 0.187 -0.173 0.287 73 I C 0.209 176.367 176.117 0.069 0.000 1.188 73 I CA -0.644 60.712 61.300 0.094 0.000 1.427 73 I CB -1.115 36.890 38.000 0.008 0.000 1.365 73 I HN 0.829 9.054 8.210 0.026 0.000 0.585 74 V N -3.576 116.394 119.914 0.093 0.000 3.509 74 V HA 0.564 4.958 4.120 0.050 -0.245 0.286 74 V C -0.307 175.838 176.094 0.085 0.000 1.618 74 V CA -0.847 61.493 62.300 0.065 0.000 1.088 74 V CB 2.719 34.567 31.823 0.041 0.000 0.909 74 V HN 0.351 8.626 8.190 0.141 0.000 0.429 75 E N -0.554 119.731 120.200 0.141 0.000 2.412 75 E HA 0.262 4.707 4.350 0.158 0.000 0.279 75 E C -2.835 173.958 176.600 0.320 0.000 0.984 75 E CA -0.983 55.536 56.400 0.198 0.000 0.788 75 E CB 4.148 33.943 29.700 0.158 0.000 1.277 75 E HN -0.721 7.749 8.360 0.183 0.000 0.455 76 V N -2.232 117.879 119.914 0.327 0.000 3.049 76 V HA 0.398 4.728 4.120 0.350 0.000 0.309 76 V C -2.208 173.858 176.094 -0.048 0.000 1.148 76 V CA -2.703 59.725 62.300 0.214 0.000 0.990 76 V CB 3.478 35.337 31.823 0.060 0.000 1.039 76 V HN 0.082 8.447 8.190 0.292 0.000 0.430 77 N N 3.010 121.341 118.700 -0.616 0.000 2.719 77 N HA 0.115 4.200 4.740 -1.093 0.000 0.243 77 N C 0.463 175.684 175.510 -0.482 0.000 1.104 77 N CA -1.531 50.854 53.050 -1.108 0.000 0.981 77 N CB -0.760 36.568 38.487 -1.931 0.000 1.290 77 N HN 0.175 8.260 8.380 -0.491 0.000 0.513 78 E N 5.189 125.247 120.200 -0.236 0.000 2.463 78 E HA -0.375 3.895 4.350 -0.133 0.000 0.201 78 E C 1.171 177.694 176.600 -0.129 0.000 1.045 78 E CA 2.339 58.659 56.400 -0.133 0.000 0.872 78 E CB -0.318 29.352 29.700 -0.049 0.000 0.797 78 E HN -0.153 8.117 8.360 -0.149 0.000 0.538 79 K N -0.525 119.771 120.400 -0.173 0.000 2.032 79 K HA -0.276 3.997 4.320 -0.078 0.000 0.209 79 K C 1.944 178.460 176.600 -0.140 0.000 1.048 79 K CA 2.433 58.638 56.287 -0.136 0.000 0.927 79 K CB -0.355 32.053 32.500 -0.153 0.000 0.712 79 K HN -0.790 7.391 8.250 -0.242 -0.077 0.441 80 L N -3.912 117.185 121.223 -0.210 0.000 2.478 80 L HA -0.045 4.322 4.340 -0.141 -0.112 0.223 80 L C 1.029 177.813 176.870 -0.144 0.000 1.140 80 L CA 1.516 56.245 54.840 -0.186 0.000 0.842 80 L CB -1.074 40.833 42.059 -0.253 0.000 0.953 80 L HN -0.121 7.815 8.230 -0.298 0.115 0.452 81 D N -3.767 116.561 120.400 -0.119 0.000 2.149 81 D HA -0.229 4.390 4.640 -0.035 0.000 0.198 81 D C 1.015 177.319 176.300 0.006 0.000 0.990 81 D CA 2.861 56.835 54.000 -0.043 0.000 0.839 81 D CB 0.715 41.498 40.800 -0.030 0.000 0.948 81 D HN -0.550 7.575 8.370 -0.136 0.164 0.460 82 T N -6.727 107.817 114.554 -0.017 0.000 2.954 82 T HA 0.159 4.519 4.350 0.016 0.000 0.252 82 T C 0.321 175.017 174.700 -0.007 0.000 0.983 82 T CA 0.597 62.696 62.100 -0.002 0.000 0.941 82 T CB 1.739 70.604 68.868 -0.005 0.000 1.141 82 T HN -0.601 7.488 8.240 -0.044 0.124 0.500 83 E N 2.200 122.385 120.200 -0.025 0.000 3.651 83 E HA 0.609 4.953 4.350 -0.009 0.000 0.220 83 E C -1.632 174.944 176.600 -0.040 0.000 1.222 83 E CA -3.245 53.141 56.400 -0.023 0.000 1.114 83 E CB 1.026 30.713 29.700 -0.022 0.000 1.278 83 E HN 0.058 8.290 8.360 -0.045 0.101 0.412 84 P HA -0.175 4.238 4.420 -0.087 -0.045 0.228 84 P C 0.781 178.064 177.300 -0.028 0.000 1.151 84 P CA 1.405 64.476 63.100 -0.049 0.000 0.770 84 P CB 0.200 31.883 31.700 -0.028 0.000 0.786 85 E N -1.943 118.250 120.200 -0.012 0.000 2.516 85 E HA -0.156 4.196 4.350 0.004 0.000 0.199 85 E C 0.963 177.565 176.600 0.004 0.000 1.069 85 E CA 1.360 57.760 56.400 0.000 0.000 0.876 85 E CB -1.165 28.538 29.700 0.006 0.000 0.843 85 E HN 0.122 8.407 8.360 -0.010 0.069 0.530 86 L N -1.074 120.143 121.223 -0.009 0.000 2.291 86 L HA -0.235 4.115 4.340 0.017 0.000 0.214 86 L C 1.088 177.978 176.870 0.034 0.000 1.120 86 L CA 2.206 57.049 54.840 0.005 0.000 0.799 86 L CB -0.083 41.963 42.059 -0.022 0.000 0.925 86 L HN -0.180 7.866 8.230 -0.028 0.167 0.446 87 I N -2.949 117.640 120.570 0.032 0.000 2.493 87 I HA -0.437 3.802 4.170 0.115 0.000 0.254 87 I C 0.655 176.818 176.117 0.076 0.000 1.160 87 I CA 2.930 64.274 61.300 0.074 0.000 1.445 87 I CB -0.334 37.703 38.000 0.062 0.000 1.086 87 I HN -0.573 7.610 8.210 0.005 0.030 0.433 88 N N -2.212 116.517 118.700 0.049 0.000 2.058 88 N HA -0.280 4.700 4.740 0.048 -0.212 0.191 88 N C 1.565 177.105 175.510 0.050 0.000 1.037 88 N CA 2.387 55.464 53.050 0.045 0.000 0.848 88 N CB 0.322 38.826 38.487 0.029 0.000 1.021 88 N HN -0.464 7.803 8.380 0.034 0.134 0.422 89 K N -1.219 119.209 120.400 0.046 0.000 1.991 89 K HA -0.192 4.149 4.320 0.036 0.000 0.212 89 K C 0.125 176.758 176.600 0.056 0.000 1.049 89 K CA 2.278 58.592 56.287 0.044 0.000 0.932 89 K CB 0.495 33.018 32.500 0.039 0.000 0.717 89 K HN -0.834 7.440 8.250 0.040 0.000 0.441 90 D N -4.036 116.410 120.400 0.077 0.000 2.411 90 D HA 0.541 5.224 4.640 0.071 0.000 0.239 90 D C -2.012 174.375 176.300 0.145 0.000 1.307 90 D CA -2.090 51.964 54.000 0.090 0.000 0.930 90 D CB 1.024 41.873 40.800 0.082 0.000 1.395 90 D HN -0.287 8.133 8.370 0.083 0.000 0.536 91 P HA -0.088 4.513 4.420 0.254 -0.029 0.219 91 P C -0.588 176.983 177.300 0.452 0.000 1.146 91 P CA 1.652 64.913 63.100 0.268 0.000 0.808 91 P CB 0.345 32.192 31.700 0.245 0.000 0.779 92 E N -5.603 114.695 120.200 0.165 0.000 2.869 92 E HA 0.208 4.249 4.350 -0.515 0.000 0.207 92 E C -0.800 175.639 176.600 -0.269 0.000 0.986 92 E CA -1.165 55.030 56.400 -0.341 0.000 1.131 92 E CB -0.043 29.302 29.700 -0.592 0.000 1.098 92 E HN 0.223 8.602 8.360 0.084 0.031 0.459 93 G N -1.686 107.171 108.800 0.094 0.000 2.522 93 G HA2 0.195 4.162 3.960 0.013 0.000 0.177 93 G HA3 0.195 4.408 3.960 0.077 -0.207 0.177 93 G C -0.686 174.395 174.900 0.301 0.000 1.298 93 G CA 0.685 45.851 45.100 0.110 0.000 0.670 93 G HN -0.479 7.885 8.290 0.255 0.080 0.664 94 E N 1.083 121.465 120.200 0.304 0.000 2.514 94 E HA 0.214 4.937 4.350 0.622 0.000 0.215 94 E C 1.981 178.728 176.600 0.245 0.000 0.946 94 E CA -0.369 56.250 56.400 0.365 0.000 1.038 94 E CB 1.728 31.560 29.700 0.220 0.000 1.069 94 E HN -0.286 8.204 8.360 0.218 0.000 0.503 95 G N 2.077 111.012 108.800 0.225 0.000 3.295 95 G HA2 0.042 3.993 3.960 -0.015 0.000 0.231 95 G HA3 0.042 4.217 3.960 0.139 -0.131 0.231 95 G C -1.049 173.948 174.900 0.162 0.000 1.277 95 G CA -0.815 44.359 45.100 0.123 0.000 1.013 95 G HN 0.286 8.725 8.290 0.248 0.000 0.509 96 W N -1.839 119.530 121.300 0.115 0.000 2.170 96 W HA -0.258 4.235 4.660 -0.352 -0.044 0.342 96 W C -1.882 174.545 176.519 -0.153 0.000 1.294 96 W CA -0.497 56.770 57.345 -0.130 0.000 1.246 96 W CB -0.654 28.740 29.460 -0.110 0.000 1.156 96 W HN -0.704 7.554 8.180 0.331 0.121 0.572 97 L N -1.751 119.399 121.223 -0.123 0.000 2.296 97 L HA 0.088 4.286 4.340 -0.237 0.000 0.193 97 L C -0.124 176.810 176.870 0.106 0.000 1.123 97 L CA 1.430 56.209 54.840 -0.103 0.000 0.805 97 L CB 0.775 42.840 42.059 0.011 0.000 1.004 97 L HN 0.401 8.373 8.230 -0.201 0.137 0.478 98 F N -7.655 112.355 119.950 0.100 0.000 2.814 98 F HA 0.852 5.590 4.527 0.351 0.000 0.353 98 F C -2.252 173.697 175.800 0.248 0.000 1.177 98 F CA -2.956 55.172 58.000 0.214 0.000 1.036 98 F CB 2.572 41.594 39.000 0.035 0.000 1.455 98 F HN -0.971 7.126 8.300 -0.338 0.000 0.520 99 K N -2.538 118.064 120.400 0.337 0.000 2.477 99 K HA 0.795 5.236 4.320 -0.154 -0.214 0.255 99 K C -1.087 175.624 176.600 0.186 0.000 0.952 99 K CA -1.311 55.011 56.287 0.058 0.000 0.826 99 K CB 4.721 37.193 32.500 -0.047 0.000 1.331 99 K HN 0.523 9.018 8.250 0.529 0.072 0.437 100 M N -2.010 117.630 119.600 0.066 0.000 2.371 100 M HA 0.502 5.173 4.480 0.119 -0.119 0.287 100 M C -1.757 174.556 176.300 0.022 0.000 1.149 100 M CA -0.831 54.528 55.300 0.097 0.000 0.929 100 M CB 4.699 37.400 32.600 0.168 0.000 1.683 100 M HN 0.396 8.660 8.290 -0.043 0.000 0.470 101 E N 3.947 124.161 120.200 0.024 0.000 2.415 101 E HA 0.272 4.851 4.350 -0.008 -0.234 0.260 101 E C 0.477 177.081 176.600 0.006 0.000 1.016 101 E CA -0.433 55.971 56.400 0.005 0.000 0.924 101 E CB 1.036 30.741 29.700 0.008 0.000 0.961 101 E HN 0.393 8.777 8.360 0.040 0.000 0.459 102 I N 2.200 122.766 120.570 -0.007 0.000 2.779 102 I HA 0.016 4.186 4.170 -0.001 0.000 0.285 102 I C -0.775 175.340 176.117 -0.003 0.000 1.134 102 I CA 0.694 61.990 61.300 -0.007 0.000 1.398 102 I CB 0.496 38.485 38.000 -0.019 0.000 1.404 102 I HN 0.110 8.310 8.210 -0.015 0.000 0.587 103 S N 0.962 116.661 115.700 -0.001 0.000 2.564 103 S HA 0.194 4.663 4.470 -0.002 0.000 0.231 103 S C -0.667 173.931 174.600 -0.003 0.000 1.067 103 S CA 1.027 59.227 58.200 -0.001 0.000 0.908 103 S CB 2.172 65.373 63.200 0.002 0.000 0.809 103 S HN 0.472 8.782 8.310 -0.001 0.000 0.491 104 D N 1.167 121.564 120.400 -0.005 0.000 2.468 104 D HA 0.272 4.909 4.640 -0.005 0.000 0.272 104 D C -0.705 175.590 176.300 -0.008 0.000 1.221 104 D CA -0.237 53.760 54.000 -0.005 0.000 0.860 104 D CB 0.197 40.995 40.800 -0.004 0.000 1.190 104 D HN 0.074 8.441 8.370 -0.005 0.000 0.509 105 E N 2.725 122.919 120.200 -0.010 0.000 2.409 105 E HA -0.229 4.113 4.350 -0.015 0.000 0.198 105 E C 1.353 177.948 176.600 -0.009 0.000 1.024 105 E CA 1.694 58.087 56.400 -0.012 0.000 0.861 105 E CB -0.320 29.372 29.700 -0.013 0.000 0.788 105 E HN 0.588 8.943 8.360 -0.009 0.000 0.521 106 G N -0.422 108.374 108.800 -0.007 0.000 2.572 106 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.216 106 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.216 106 G C 0.534 175.431 174.900 -0.005 0.000 1.133 106 G CA 0.736 45.833 45.100 -0.005 0.000 0.791 106 G HN 0.027 8.241 8.290 -0.007 0.072 0.538 107 E N -0.557 119.638 120.200 -0.007 0.000 2.385 107 E HA 0.089 4.435 4.350 -0.007 0.000 0.194 107 E C 2.011 178.605 176.600 -0.010 0.000 1.013 107 E CA 0.248 56.643 56.400 -0.008 0.000 0.866 107 E CB 0.067 29.762 29.700 -0.009 0.000 0.832 107 E HN -0.326 7.860 8.360 -0.008 0.169 0.500 108 L N -0.563 120.653 121.223 -0.010 0.000 2.046 108 L HA -0.357 3.973 4.340 -0.017 0.000 0.208 108 L C 1.949 178.819 176.870 0.000 0.000 1.077 108 L CA 3.106 57.940 54.840 -0.011 0.000 0.747 108 L CB -0.686 41.365 42.059 -0.013 0.000 0.896 108 L HN -0.772 7.296 8.230 -0.010 0.156 0.432 109 E N -4.047 116.154 120.200 0.002 0.000 2.265 109 E HA -0.268 4.091 4.350 0.016 0.000 0.196 109 E C 0.552 177.156 176.600 0.007 0.000 0.996 109 E CA 1.888 58.293 56.400 0.008 0.000 0.832 109 E CB -0.660 29.043 29.700 0.006 0.000 0.756 109 E HN 0.091 8.450 8.360 -0.001 0.000 0.491 110 D N -2.943 117.457 120.400 -0.000 0.000 2.349 110 D HA -0.025 4.614 4.640 -0.003 0.000 0.224 110 D C -0.089 176.204 176.300 -0.011 0.000 1.029 110 D CA 0.433 54.430 54.000 -0.005 0.000 0.879 110 D CB 0.882 41.677 40.800 -0.009 0.000 0.906 110 D HN -0.552 7.639 8.370 -0.003 0.177 0.528 111 L N -2.585 118.634 121.223 -0.006 0.000 2.635 111 L HA 0.334 4.654 4.340 -0.033 0.000 0.250 111 L C -0.328 176.554 176.870 0.020 0.000 1.117 111 L CA -1.271 53.564 54.840 -0.008 0.000 0.834 111 L CB 1.659 43.715 42.059 -0.005 0.000 1.544 111 L HN -0.652 7.393 8.230 0.001 0.185 0.511 112 L N -1.044 120.208 121.223 0.049 0.000 2.307 112 L HA 0.156 4.526 4.340 0.051 0.000 0.282 112 L C -0.833 176.163 176.870 0.210 0.000 1.051 112 L CA -0.967 53.926 54.840 0.090 0.000 0.804 112 L CB 0.957 43.059 42.059 0.071 0.000 1.197 112 L HN -0.200 8.057 8.230 0.046 0.000 0.431 113 D N 1.674 122.171 120.400 0.161 0.000 2.393 113 D HA -0.047 4.790 4.640 0.327 0.000 0.246 113 D C 0.847 177.186 176.300 0.066 0.000 1.275 113 D CA -0.542 53.580 54.000 0.202 0.000 0.979 113 D CB 1.852 42.715 40.800 0.105 0.000 1.101 113 D HN 0.169 8.597 8.370 0.097 0.000 0.505 114 E N 0.052 120.219 120.200 -0.055 0.000 2.047 114 E HA -0.449 3.004 4.350 -1.496 0.000 0.191 114 E C 2.000 178.453 176.600 -0.245 0.000 0.987 114 E CA 4.406 60.524 56.400 -0.471 0.000 0.799 114 E CB 0.127 29.754 29.700 -0.122 0.000 0.752 114 E HN 0.621 9.065 8.360 0.140 0.000 0.449 115 Q N -0.672 119.064 119.800 -0.106 0.000 2.123 115 Q HA -0.145 4.129 4.340 -0.110 0.000 0.199 115 Q C 1.888 177.841 176.000 -0.079 0.000 0.966 115 Q CA 2.858 58.609 55.803 -0.086 0.000 0.845 115 Q CB -1.085 27.627 28.738 -0.044 0.000 0.907 115 Q HN 0.235 8.472 8.270 -0.055 0.000 0.439 116 A N -0.680 122.119 122.820 -0.035 0.000 1.933 116 A HA -0.179 4.144 4.320 0.005 0.000 0.218 116 A C 2.047 179.643 177.584 0.020 0.000 1.175 116 A CA 2.664 54.704 52.037 0.004 0.000 0.628 116 A CB -1.487 17.532 19.000 0.032 0.000 0.814 116 A HN 0.237 8.375 8.150 -0.020 0.000 0.444 117 Y N 0.214 120.455 120.300 -0.099 0.000 2.220 117 Y HA -0.445 4.142 4.550 0.061 0.000 0.291 117 Y C 1.393 177.274 175.900 -0.032 0.000 1.129 117 Y CA 2.833 60.889 58.100 -0.074 0.000 1.161 117 Y CB -0.163 38.113 38.460 -0.307 0.000 0.997 117 Y HN 0.159 8.243 8.280 -0.007 0.192 0.522 118 Q N 0.111 119.528 119.800 -0.638 0.000 2.077 118 Q HA -0.531 3.345 4.340 -0.772 0.000 0.206 118 Q C 1.996 177.789 176.000 -0.344 0.000 0.989 118 Q CA 3.512 58.994 55.803 -0.534 0.000 0.853 118 Q CB -0.379 28.195 28.738 -0.273 0.000 0.907 118 Q HN 0.141 8.077 8.270 -0.376 0.109 0.418 119 E N -0.410 119.672 120.200 -0.196 0.000 2.110 119 E HA -0.287 3.993 4.350 -0.116 0.000 0.193 119 E C 2.680 179.223 176.600 -0.095 0.000 0.988 119 E CA 2.258 58.593 56.400 -0.110 0.000 0.804 119 E CB -0.532 29.142 29.700 -0.044 0.000 0.745 119 E HN -0.177 8.088 8.360 -0.159 0.000 0.458 120 F N 1.526 121.349 119.950 -0.212 0.000 2.202 120 F HA -0.272 4.203 4.527 -0.086 0.000 0.301 120 F C 1.917 177.589 175.800 -0.214 0.000 1.082 120 F CA 3.302 61.210 58.000 -0.153 0.000 1.313 120 F CB 0.183 39.145 39.000 -0.063 0.000 1.024 120 F HN -0.451 7.775 8.300 0.034 0.094 0.495 121 C N -2.591 116.466 119.300 -0.406 0.000 2.464 121 C HA -0.304 3.800 4.460 -0.594 0.000 0.278 121 C C 0.785 175.614 174.990 -0.269 0.000 1.375 121 C CA 2.623 61.339 59.018 -0.503 0.000 1.761 121 C CB -0.366 26.978 27.740 -0.659 0.000 1.944 121 C HN 0.051 7.907 8.230 -0.442 0.108 0.509 122 A N -0.817 121.877 122.820 -0.211 0.000 2.235 122 A HA -0.067 4.201 4.320 -0.087 0.000 0.208 122 A C 0.070 177.577 177.584 -0.128 0.000 1.172 122 A CA 1.896 53.857 52.037 -0.127 0.000 0.786 122 A CB -0.821 18.117 19.000 -0.102 0.000 0.804 122 A HN -0.250 7.582 8.150 -0.233 0.177 0.479 123 Q N -2.794 116.886 119.800 -0.201 0.000 2.188 123 Q HA 0.021 4.284 4.340 -0.127 0.000 0.212 123 Q C -0.327 175.551 176.000 -0.203 0.000 0.846 123 Q CA -0.279 55.405 55.803 -0.198 0.000 0.989 123 Q CB 0.407 29.003 28.738 -0.237 0.000 1.114 123 Q HN -0.241 7.674 8.270 -0.285 0.183 0.488 124 E N 0.000 120.110 120.200 -0.151 0.000 2.725 124 E HA 0.000 4.312 4.350 -0.063 0.000 0.291 124 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 124 E CB 0.000 29.721 29.700 0.034 0.000 0.812 124 E HN 0.000 8.129 8.360 -0.133 0.151 0.440