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 2ge9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TEAEDSIEMY EWYSKHMTRS QAEQLLKQEG KEGGFIVRDS SKAGKYTVSV DATA SEQUENCE FAKSTGDPQG VIRHYVVCST PQSQYYLAEK HLFSTIPELI NYHQHNSAGL DATA SEQUENCE ISRLKYPVSQ QNKNAPST 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 4.405 4.350 0.092 0.000 0.228 1 T C 0.000 174.743 174.700 0.072 0.000 1.109 1 T CA 0.000 62.145 62.100 0.076 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 E N 0.443 120.687 120.200 0.073 0.000 2.354 2 E HA 0.196 4.581 4.350 0.058 0.000 0.283 2 E C -1.731 174.900 176.600 0.051 0.000 0.938 2 E CA 0.548 56.985 56.400 0.062 0.000 0.777 2 E CB 1.996 31.741 29.700 0.074 0.000 1.222 2 E HN 0.276 8.683 8.360 0.079 0.000 0.423 3 A N 3.929 126.781 122.820 0.054 0.000 2.889 3 A HA 0.311 4.671 4.320 0.066 0.000 0.235 3 A C -1.088 176.537 177.584 0.068 0.000 1.307 3 A CA -0.529 51.546 52.037 0.063 0.000 0.917 3 A CB 1.187 20.224 19.000 0.062 0.000 1.546 3 A HN 0.384 8.566 8.150 0.052 0.000 0.472 4 E N -3.743 116.500 120.200 0.072 0.000 1.631 4 E HA -0.092 4.278 4.350 0.032 0.000 0.211 4 E C -0.810 175.784 176.600 -0.009 0.000 1.030 4 E CA -0.006 56.420 56.400 0.043 0.000 1.203 4 E CB 0.200 29.947 29.700 0.079 0.000 4.325 4 E HN 0.179 8.587 8.360 0.080 0.000 0.835 5 D N 0.911 121.315 120.400 0.005 0.000 2.520 5 D HA -0.144 4.407 4.640 -0.148 0.000 0.243 5 D C -0.331 175.952 176.300 -0.028 0.000 1.160 5 D CA 1.295 55.270 54.000 -0.041 0.000 0.877 5 D CB 0.270 41.093 40.800 0.040 0.000 1.150 5 D HN -0.122 8.293 8.370 0.074 0.000 0.494 6 S N 1.429 117.092 115.700 -0.062 0.000 2.815 6 S HA 0.109 4.571 4.470 -0.014 0.000 0.296 6 S C -0.117 174.458 174.600 -0.042 0.000 1.224 6 S CA -0.527 57.652 58.200 -0.035 0.000 0.938 6 S CB 1.020 64.201 63.200 -0.033 0.000 1.285 6 S HN -0.003 8.233 8.310 -0.125 0.000 0.549 7 I N 1.883 122.427 120.570 -0.042 0.000 2.493 7 I HA -0.123 4.022 4.170 -0.042 0.000 0.254 7 I C 0.131 176.194 176.117 -0.090 0.000 1.160 7 I CA 0.588 61.855 61.300 -0.055 0.000 1.445 7 I CB 0.237 38.205 38.000 -0.054 0.000 1.086 7 I HN 0.175 8.364 8.210 -0.035 0.000 0.433 8 E N 0.078 120.216 120.200 -0.103 0.000 2.653 8 E HA -0.205 4.025 4.350 -0.201 0.000 0.264 8 E C -1.185 175.305 176.600 -0.184 0.000 0.949 8 E CA 1.202 57.515 56.400 -0.145 0.000 0.953 8 E CB 0.464 30.131 29.700 -0.054 0.000 0.925 8 E HN -0.063 8.223 8.360 -0.077 0.028 0.475 9 M N -2.137 117.306 119.600 -0.262 0.000 5.733 9 M HA 0.209 4.553 4.480 -0.226 0.000 0.673 9 M C -0.706 175.421 176.300 -0.289 0.000 2.455 9 M CA -0.261 54.902 55.300 -0.228 0.000 0.243 9 M CB -1.193 31.338 32.600 -0.115 0.000 1.543 9 M HN 0.055 8.109 8.290 -0.393 0.000 0.718 10 Y N 2.297 122.450 120.300 -0.245 0.000 2.009 10 Y HA -0.408 4.099 4.550 -0.070 0.000 0.260 10 Y C 1.038 176.830 175.900 -0.180 0.000 1.118 10 Y CA 2.595 60.613 58.100 -0.137 0.000 1.087 10 Y CB -0.009 38.461 38.460 0.017 0.000 0.970 10 Y HN 0.035 8.232 8.280 -0.137 0.000 0.481 11 E N -4.108 116.047 120.200 -0.074 0.000 3.297 11 E HA 0.096 4.422 4.350 -0.039 0.000 0.232 11 E C 0.342 176.917 176.600 -0.040 0.000 1.143 11 E CA -0.002 56.384 56.400 -0.023 0.000 1.741 11 E CB 1.072 30.846 29.700 0.123 0.000 1.925 11 E HN -0.209 8.011 8.360 -0.233 0.000 0.924 12 W N -2.734 118.716 121.300 0.249 0.000 2.341 12 W HA -0.234 4.859 4.660 0.283 -0.262 0.283 12 W C -0.617 176.084 176.519 0.304 0.000 1.215 12 W CA 1.256 58.791 57.345 0.317 0.000 1.211 12 W CB -0.510 29.231 29.460 0.469 0.000 1.131 12 W HN -0.191 8.182 8.180 0.322 0.000 0.552 13 Y N 1.281 121.056 120.300 -0.876 0.000 2.309 13 Y HA -0.010 4.511 4.550 -0.228 -0.108 0.327 13 Y C -1.334 174.359 175.900 -0.345 0.000 1.172 13 Y CA 0.767 58.420 58.100 -0.744 0.000 1.280 13 Y CB 0.874 38.417 38.460 -1.528 0.000 1.234 13 Y HN -0.759 6.599 8.280 -1.482 0.033 0.512 14 S N 4.672 119.913 115.700 -0.766 0.000 2.562 14 S HA 0.103 4.295 4.470 -0.464 0.000 0.274 14 S C -2.257 171.981 174.600 -0.604 0.000 1.160 14 S CA -0.490 57.391 58.200 -0.532 0.000 0.933 14 S CB 3.082 66.139 63.200 -0.238 0.000 1.100 14 S HN 0.183 7.922 8.310 -0.952 0.000 0.468 15 K N 4.802 124.911 120.400 -0.485 0.000 2.336 15 K HA -0.125 3.870 4.320 -0.542 0.000 0.290 15 K C -0.157 176.322 176.600 -0.202 0.000 1.067 15 K CA -0.097 55.936 56.287 -0.423 0.000 0.962 15 K CB -1.016 31.283 32.500 -0.336 0.000 1.008 15 K HN 0.441 8.448 8.250 -0.405 0.000 0.467 16 H N -1.876 117.093 119.070 -0.168 0.000 2.748 16 H HA -0.456 4.053 4.556 -0.078 0.000 0.322 16 H C -1.227 174.038 175.328 -0.104 0.000 1.208 16 H CA -0.048 55.939 56.048 -0.102 0.000 1.151 16 H CB -1.974 27.742 29.762 -0.076 0.000 1.505 16 H HN 0.249 8.418 8.280 -0.185 0.000 0.429 17 M N 0.171 119.769 119.600 -0.003 0.000 2.188 17 M HA 0.107 4.565 4.480 -0.038 0.000 0.354 17 M C -0.943 175.329 176.300 -0.046 0.000 1.342 17 M CA -0.188 55.090 55.300 -0.038 0.000 1.117 17 M CB 0.850 33.415 32.600 -0.059 0.000 1.670 17 M HN -0.607 7.666 8.290 -0.030 0.000 0.466 18 T N 5.664 120.184 114.554 -0.056 0.000 2.902 18 T HA -0.058 4.234 4.350 -0.097 0.000 0.301 18 T C 1.176 175.799 174.700 -0.129 0.000 1.012 18 T CA 1.101 63.149 62.100 -0.087 0.000 1.151 18 T CB 0.562 69.390 68.868 -0.068 0.000 0.946 18 T HN 0.239 8.452 8.240 -0.045 0.000 0.542 19 R N 7.852 128.209 120.500 -0.238 0.000 2.117 19 R HA -0.457 3.507 4.340 -0.626 0.000 0.243 19 R C 1.639 177.808 176.300 -0.220 0.000 1.143 19 R CA 3.523 59.306 56.100 -0.528 0.000 0.968 19 R CB -0.809 29.038 30.300 -0.755 0.000 0.863 19 R HN 0.496 8.635 8.270 -0.219 0.000 0.444 20 S N -0.397 115.233 115.700 -0.118 0.000 2.368 20 S HA -0.197 4.480 4.470 0.025 -0.192 0.224 20 S C 1.899 176.491 174.600 -0.014 0.000 1.029 20 S CA 2.987 61.172 58.200 -0.024 0.000 0.988 20 S CB -0.395 62.783 63.200 -0.037 0.000 0.838 20 S HN 0.231 8.444 8.310 -0.139 0.013 0.462 21 Q N 0.711 120.491 119.800 -0.032 0.000 2.124 21 Q HA -0.284 4.192 4.340 -0.033 -0.156 0.202 21 Q C 2.365 178.354 176.000 -0.018 0.000 0.977 21 Q CA 3.072 58.857 55.803 -0.030 0.000 0.850 21 Q CB -0.490 28.227 28.738 -0.035 0.000 0.901 21 Q HN 0.232 8.390 8.270 -0.051 0.082 0.429 22 A N -0.239 122.589 122.820 0.013 0.000 1.877 22 A HA -0.322 4.008 4.320 0.015 0.000 0.216 22 A C 1.924 179.517 177.584 0.014 0.000 1.186 22 A CA 3.350 55.415 52.037 0.045 0.000 0.620 22 A CB -0.741 18.343 19.000 0.139 0.000 0.822 22 A HN 0.130 8.190 8.150 0.004 0.092 0.443 23 E N -1.297 118.948 120.200 0.074 0.000 2.058 23 E HA -0.490 3.826 4.350 -0.056 0.000 0.194 23 E C 2.562 179.084 176.600 -0.130 0.000 0.997 23 E CA 3.690 60.080 56.400 -0.016 0.000 0.801 23 E CB -0.142 29.599 29.700 0.069 0.000 0.746 23 E HN -0.284 8.172 8.360 0.160 0.000 0.450 24 Q N -0.941 118.805 119.800 -0.089 0.000 2.046 24 Q HA -0.272 3.990 4.340 -0.129 0.000 0.200 24 Q C 2.648 178.546 176.000 -0.169 0.000 0.975 24 Q CA 3.306 59.038 55.803 -0.118 0.000 0.836 24 Q CB -0.018 28.678 28.738 -0.069 0.000 0.896 24 Q HN 0.025 8.269 8.270 -0.044 0.000 0.428 25 L N -2.208 118.934 121.223 -0.136 0.000 2.201 25 L HA -0.136 4.128 4.340 -0.125 0.000 0.212 25 L C 1.913 178.635 176.870 -0.246 0.000 1.105 25 L CA 2.904 57.661 54.840 -0.138 0.000 0.775 25 L CB -0.861 41.159 42.059 -0.066 0.000 0.913 25 L HN 0.190 8.255 8.230 -0.095 0.108 0.440 26 L N 0.513 121.528 121.223 -0.347 0.000 1.973 26 L HA -0.511 3.594 4.340 -0.391 0.000 0.208 26 L C 1.963 177.892 176.870 -1.568 0.000 1.073 26 L CA 3.856 58.283 54.840 -0.688 0.000 0.746 26 L CB -0.485 41.285 42.059 -0.482 0.000 0.891 26 L HN 0.528 8.385 8.230 -0.257 0.219 0.433 27 K N -2.027 117.541 120.400 -1.386 0.000 2.074 27 K HA -0.522 2.917 4.320 -1.469 0.000 0.209 27 K C 2.367 178.665 176.600 -0.502 0.000 1.048 27 K CA 3.554 59.222 56.287 -1.033 0.000 0.926 27 K CB -0.079 32.189 32.500 -0.388 0.000 0.713 27 K HN 0.017 7.640 8.250 -0.868 0.105 0.444 28 Q N -1.993 117.590 119.800 -0.362 0.000 2.084 28 Q HA -0.276 3.985 4.340 -0.132 0.000 0.202 28 Q C 2.861 178.763 176.000 -0.163 0.000 0.978 28 Q CA 2.805 58.495 55.803 -0.189 0.000 0.844 28 Q CB -0.239 28.412 28.738 -0.144 0.000 0.898 28 Q HN 0.027 7.952 8.270 -0.379 0.118 0.426 29 E N -2.597 117.473 120.200 -0.215 0.000 2.110 29 E HA -0.249 4.038 4.350 -0.104 0.000 0.193 29 E C 1.122 177.660 176.600 -0.104 0.000 0.988 29 E CA 1.148 57.455 56.400 -0.156 0.000 0.804 29 E CB 0.767 30.352 29.700 -0.192 0.000 0.745 29 E HN -0.046 7.948 8.360 -0.300 0.186 0.458 30 G N -1.714 107.077 108.800 -0.014 0.000 2.136 30 G HA2 -0.385 3.834 3.960 0.431 0.000 0.242 30 G HA3 -0.385 3.626 3.960 0.085 0.000 0.242 30 G C -0.605 174.421 174.900 0.211 0.000 0.989 30 G CA 0.447 45.674 45.100 0.211 0.000 0.682 30 G HN -0.271 7.809 8.290 -0.201 0.090 0.522 31 K N 1.431 121.960 120.400 0.215 0.000 2.284 31 K HA 0.094 4.351 4.320 -0.105 0.000 0.287 31 K C -0.435 176.103 176.600 -0.102 0.000 1.081 31 K CA -2.382 53.877 56.287 -0.046 0.000 0.910 31 K CB -0.486 31.744 32.500 -0.449 0.000 1.088 31 K HN -0.449 7.932 8.250 0.287 0.041 0.478 32 E N 5.176 125.255 120.200 -0.201 0.000 2.161 32 E HA -0.308 3.689 4.350 -0.702 -0.068 0.263 32 E C 0.143 176.609 176.600 -0.223 0.000 1.185 32 E CA 0.800 56.984 56.400 -0.359 0.000 0.938 32 E CB -1.698 27.881 29.700 -0.202 0.000 1.023 32 E HN 0.538 8.831 8.360 -0.111 0.000 0.433 33 G N 4.645 113.275 108.800 -0.283 0.000 2.148 33 G HA2 -0.254 3.668 3.960 -0.038 0.000 0.157 33 G HA3 -0.254 3.712 3.960 0.009 0.000 0.157 33 G C -0.192 174.796 174.900 0.147 0.000 1.012 33 G CA -0.430 44.649 45.100 -0.035 0.000 0.677 33 G HN 1.031 8.906 8.290 -0.605 0.052 0.506 34 G N -1.516 107.411 108.800 0.212 0.000 2.568 34 G HA2 -0.167 4.071 3.960 0.464 0.000 0.231 34 G HA3 -0.167 4.088 3.960 0.491 0.000 0.231 34 G C -2.328 172.816 174.900 0.406 0.000 1.261 34 G CA 0.367 45.713 45.100 0.410 0.000 0.855 34 G HN -0.356 7.980 8.290 0.077 0.000 0.576 35 F N 4.111 124.222 119.950 0.269 0.000 2.562 35 F HA 0.456 5.183 4.527 0.162 -0.103 0.319 35 F C -2.408 173.571 175.800 0.298 0.000 1.154 35 F CA -0.803 57.325 58.000 0.215 0.000 0.931 35 F CB 3.377 42.469 39.000 0.152 0.000 1.198 35 F HN -0.174 8.477 8.300 0.585 0.000 0.444 36 I N 3.322 123.841 120.570 -0.085 0.000 3.074 36 I HA 0.549 5.075 4.170 0.525 -0.040 0.310 36 I C -1.909 174.230 176.117 0.037 0.000 1.153 36 I CA -1.819 59.590 61.300 0.183 0.000 0.993 36 I CB 4.611 42.690 38.000 0.131 0.000 1.237 36 I HN 0.714 8.547 8.210 -0.434 0.116 0.443 37 V N 0.628 120.719 119.914 0.294 0.000 3.087 37 V HA 1.059 5.555 4.120 0.136 -0.294 0.306 37 V C -1.920 174.266 176.094 0.153 0.000 1.187 37 V CA -2.167 60.303 62.300 0.284 0.000 0.999 37 V CB 4.607 36.815 31.823 0.640 0.000 1.049 37 V HN 1.212 9.525 8.190 0.357 0.091 0.431 38 R N -1.002 119.566 120.500 0.112 0.000 2.710 38 R HA 0.758 5.177 4.340 -0.200 -0.199 0.270 38 R C -1.822 174.543 176.300 0.108 0.000 1.021 38 R CA -2.316 53.780 56.100 -0.007 0.000 0.889 38 R CB 3.126 33.426 30.300 -0.000 0.000 1.243 38 R HN 0.384 8.756 8.270 0.170 0.000 0.464 39 D N -0.660 119.793 120.400 0.088 0.000 2.362 39 D HA 0.184 5.047 4.640 0.371 0.000 0.242 39 D C -0.337 176.151 176.300 0.314 0.000 1.132 39 D CA 0.751 54.903 54.000 0.253 0.000 0.907 39 D CB 1.470 42.352 40.800 0.138 0.000 1.195 39 D HN 0.208 8.551 8.370 -0.045 0.000 0.429 40 S N 4.344 120.225 115.700 0.302 0.000 2.496 40 S HA 0.206 4.748 4.470 0.121 0.000 0.260 40 S C -0.522 174.158 174.600 0.134 0.000 1.122 40 S CA -0.314 57.990 58.200 0.173 0.000 1.019 40 S CB 0.777 64.066 63.200 0.149 0.000 1.226 40 S HN 0.102 8.640 8.310 0.380 0.000 0.502 41 S N -1.127 114.617 115.700 0.074 0.000 4.074 41 S HA 0.064 4.584 4.470 0.082 0.000 0.220 41 S C 0.734 175.359 174.600 0.041 0.000 1.164 41 S CA 0.410 58.639 58.200 0.049 0.000 1.020 41 S CB 0.404 63.593 63.200 -0.018 0.000 1.299 41 S HN -0.019 8.328 8.310 0.062 0.000 0.509 42 K N 2.323 122.738 120.400 0.025 0.000 1.969 42 K HA -0.211 4.118 4.320 0.015 0.000 0.216 42 K C 1.107 177.722 176.600 0.025 0.000 1.048 42 K CA 2.450 58.748 56.287 0.018 0.000 0.948 42 K CB 0.123 32.629 32.500 0.010 0.000 0.726 42 K HN 0.268 8.528 8.250 0.018 0.000 0.442 43 A N -4.120 118.715 122.820 0.024 0.000 2.178 43 A HA 0.058 4.385 4.320 0.011 0.000 0.211 43 A C -0.174 177.442 177.584 0.052 0.000 1.157 43 A CA 0.014 52.063 52.037 0.021 0.000 0.780 43 A CB 0.372 19.369 19.000 -0.005 0.000 0.828 43 A HN 0.250 8.415 8.150 0.024 0.000 0.476 44 G N -1.942 106.903 108.800 0.076 0.000 2.176 44 G HA2 -0.322 3.731 3.960 0.156 0.000 0.252 44 G HA3 -0.322 3.707 3.960 0.116 0.000 0.252 44 G C -0.392 174.563 174.900 0.092 0.000 1.024 44 G CA 0.411 45.583 45.100 0.120 0.000 0.755 44 G HN 0.244 8.458 8.290 0.071 0.118 0.507 45 K N -3.473 116.959 120.400 0.054 0.000 2.488 45 K HA 0.137 4.241 4.320 -0.360 0.000 0.255 45 K C -1.960 174.724 176.600 0.141 0.000 1.036 45 K CA -1.538 54.693 56.287 -0.094 0.000 0.990 45 K CB 1.543 34.035 32.500 -0.014 0.000 1.304 45 K HN -0.393 7.876 8.250 0.072 0.024 0.505 46 Y N -3.993 116.377 120.300 0.117 0.000 2.487 46 Y HA 0.707 5.503 4.550 0.154 -0.153 0.337 46 Y C 0.228 176.208 175.900 0.134 0.000 1.076 46 Y CA -3.086 55.101 58.100 0.146 0.000 1.115 46 Y CB 2.815 41.381 38.460 0.176 0.000 1.235 46 Y HN -0.005 8.198 8.280 -0.128 0.000 0.468 47 T N 2.867 117.601 114.554 0.300 0.000 2.824 47 T HA 0.317 4.911 4.350 0.195 -0.127 0.282 47 T C -1.463 173.321 174.700 0.140 0.000 0.993 47 T CA -0.300 61.915 62.100 0.192 0.000 0.967 47 T CB 1.917 70.863 68.868 0.130 0.000 0.960 47 T HN 0.569 8.993 8.240 0.306 0.000 0.441 48 V N 8.080 128.045 119.914 0.084 0.000 2.333 48 V HA 0.444 4.635 4.120 -0.207 -0.195 0.274 48 V C -1.342 174.581 176.094 -0.286 0.000 1.028 48 V CA -1.096 61.107 62.300 -0.161 0.000 0.851 48 V CB 0.869 32.626 31.823 -0.109 0.000 1.000 48 V HN 1.517 9.652 8.190 0.149 0.145 0.456 49 S N 8.792 124.344 115.700 -0.246 0.000 2.399 49 S HA 0.247 4.708 4.470 -0.222 -0.124 0.301 49 S C -1.178 173.243 174.600 -0.298 0.000 1.093 49 S CA 0.605 58.705 58.200 -0.167 0.000 1.077 49 S CB 0.052 63.328 63.200 0.127 0.000 0.980 49 S HN 0.813 8.869 8.310 -0.212 0.127 0.494 50 V N 1.482 121.152 119.914 -0.408 0.000 2.823 50 V HA 0.981 5.194 4.120 -0.004 -0.097 0.312 50 V C -2.149 173.921 176.094 -0.039 0.000 1.072 50 V CA -2.465 59.742 62.300 -0.155 0.000 0.937 50 V CB 3.336 35.081 31.823 -0.130 0.000 1.013 50 V HN 0.380 8.186 8.190 -0.640 0.000 0.430 51 F N 3.763 123.661 119.950 -0.088 0.000 2.675 51 F HA 0.889 5.361 4.527 -0.105 -0.009 0.324 51 F C -2.648 173.138 175.800 -0.022 0.000 1.106 51 F CA -2.699 55.255 58.000 -0.077 0.000 0.970 51 F CB 4.322 43.272 39.000 -0.083 0.000 1.385 51 F HN -0.023 8.422 8.300 0.296 0.033 0.489 52 A N -2.951 119.013 122.820 -1.427 0.000 2.586 52 A HA 0.439 3.979 4.320 -1.627 -0.196 0.291 52 A C -2.329 174.762 177.584 -0.821 0.000 1.062 52 A CA -0.417 50.855 52.037 -1.274 0.000 0.666 52 A CB 3.057 21.762 19.000 -0.492 0.000 1.281 52 A HN 0.842 8.368 8.150 -0.811 0.138 0.421 53 K N 0.081 120.184 120.400 -0.495 0.000 3.109 53 K HA 0.273 4.623 4.320 -0.088 -0.083 0.214 53 K C -0.980 175.555 176.600 -0.108 0.000 1.196 53 K CA -0.125 56.062 56.287 -0.166 0.000 1.115 53 K CB 0.156 32.620 32.500 -0.059 0.000 1.103 53 K HN 0.400 8.359 8.250 -0.485 0.000 0.467 54 S N -2.317 113.313 115.700 -0.116 0.000 2.787 54 S HA 0.094 4.536 4.470 -0.046 0.000 0.140 54 S C -1.659 172.910 174.600 -0.052 0.000 1.240 54 S CA 0.118 58.277 58.200 -0.068 0.000 1.163 54 S CB -0.094 63.062 63.200 -0.072 0.000 1.652 54 S HN -0.241 7.913 8.310 -0.155 0.063 0.443 55 T N 1.505 116.038 114.554 -0.036 0.000 2.651 55 T HA 0.020 4.361 4.350 -0.015 0.000 0.279 55 T C 0.144 174.841 174.700 -0.005 0.000 1.447 55 T CA -0.428 61.661 62.100 -0.019 0.000 1.056 55 T CB 0.199 69.054 68.868 -0.022 0.000 1.904 55 T HN -0.705 7.516 8.240 -0.032 0.000 0.437 56 G N 1.564 110.367 108.800 0.004 0.000 2.507 56 G HA2 -0.257 3.709 3.960 0.010 0.000 0.221 56 G HA3 -0.257 3.712 3.960 0.016 0.000 0.221 56 G C -0.817 174.090 174.900 0.012 0.000 1.119 56 G CA 1.657 46.763 45.100 0.011 0.000 0.751 56 G HN 0.123 8.416 8.290 0.006 0.000 0.574 57 D N 0.576 120.984 120.400 0.013 0.000 2.460 57 D HA 0.422 5.075 4.640 0.022 0.000 0.268 57 D C -1.298 175.009 176.300 0.012 0.000 1.153 57 D CA -3.024 50.989 54.000 0.021 0.000 0.929 57 D CB -0.065 40.759 40.800 0.039 0.000 1.015 57 D HN -0.448 7.899 8.370 0.007 0.028 0.502 58 P HA -0.190 4.219 4.420 -0.017 0.000 0.220 58 P C -0.429 176.875 177.300 0.007 0.000 1.144 58 P CA 1.795 64.894 63.100 -0.003 0.000 0.800 58 P CB 0.093 31.793 31.700 0.001 0.000 0.772 59 Q N -6.165 113.653 119.800 0.029 0.000 2.217 59 Q HA 0.123 4.491 4.340 0.046 0.000 0.217 59 Q C -0.798 175.271 176.000 0.114 0.000 0.844 59 Q CA -0.611 55.224 55.803 0.054 0.000 0.957 59 Q CB 1.233 29.997 28.738 0.042 0.000 1.127 59 Q HN -0.471 7.762 8.270 0.030 0.055 0.503 60 G N -0.306 108.572 108.800 0.130 0.000 1.882 60 G HA2 0.047 4.345 3.960 0.562 0.000 0.256 60 G HA3 0.047 4.149 3.960 0.237 0.000 0.256 60 G C -2.186 172.846 174.900 0.220 0.000 2.065 60 G CA 0.574 45.845 45.100 0.286 0.000 0.882 60 G HN -0.187 7.965 8.290 0.073 0.182 0.574 61 V N 4.415 124.448 119.914 0.197 0.000 2.628 61 V HA 0.408 4.584 4.120 0.093 0.000 0.306 61 V C -1.642 174.564 176.094 0.187 0.000 1.045 61 V CA -1.738 60.622 62.300 0.101 0.000 0.905 61 V CB 2.790 34.592 31.823 -0.034 0.000 0.997 61 V HN 0.925 9.042 8.190 0.084 0.123 0.436 62 I N 2.603 123.226 120.570 0.089 0.000 3.006 62 I HA 0.634 5.009 4.170 0.055 -0.172 0.306 62 I C -1.005 174.999 176.117 -0.189 0.000 1.250 62 I CA -2.019 59.276 61.300 -0.009 0.000 0.996 62 I CB 4.841 42.833 38.000 -0.013 0.000 1.261 62 I HN 0.132 8.373 8.210 0.052 0.000 0.442 63 R N 1.053 121.280 120.500 -0.456 0.000 2.808 63 R HA 0.261 4.375 4.340 -0.377 0.000 0.254 63 R C -2.682 173.085 176.300 -0.888 0.000 1.145 63 R CA -0.772 55.016 56.100 -0.520 0.000 1.066 63 R CB 3.657 33.839 30.300 -0.196 0.000 1.268 63 R HN 0.318 8.272 8.270 -0.527 0.000 0.447 64 H N 6.092 125.008 119.070 -0.256 0.000 2.741 64 H HA 0.553 5.092 4.556 -0.366 -0.203 0.282 64 H C -0.367 174.907 175.328 -0.090 0.000 1.122 64 H CA -0.928 54.972 56.048 -0.245 0.000 1.293 64 H CB -0.310 29.398 29.762 -0.090 0.000 1.415 64 H HN 0.396 8.499 8.280 -0.296 0.000 0.472 65 Y N 4.507 124.852 120.300 0.075 0.000 2.436 65 Y HA -0.021 4.576 4.550 0.079 0.000 0.336 65 Y C -1.234 174.724 175.900 0.095 0.000 1.049 65 Y CA -1.146 57.000 58.100 0.077 0.000 1.294 65 Y CB -0.647 37.851 38.460 0.063 0.000 1.179 65 Y HN 1.072 8.938 8.280 -0.567 0.075 0.520 66 V N 2.032 122.098 119.914 0.253 0.000 3.096 66 V HA 0.525 4.895 4.120 0.186 -0.139 0.319 66 V C -0.941 175.235 176.094 0.137 0.000 1.103 66 V CA -2.175 60.230 62.300 0.175 0.000 1.016 66 V CB 3.412 35.313 31.823 0.130 0.000 1.090 66 V HN 0.333 8.676 8.190 0.254 0.000 0.449 67 V N 1.351 121.324 119.914 0.098 0.000 2.417 67 V HA 0.245 4.477 4.120 0.051 -0.082 0.291 67 V C -0.923 175.129 176.094 -0.070 0.000 1.024 67 V CA -2.236 60.087 62.300 0.038 0.000 0.861 67 V CB 0.487 32.344 31.823 0.058 0.000 0.985 67 V HN -0.142 8.115 8.190 0.111 0.000 0.436 68 C N 8.499 127.637 119.300 -0.269 0.000 2.443 68 C HA 0.244 4.556 4.460 -0.245 0.000 0.369 68 C C -1.825 172.805 174.990 -0.599 0.000 1.241 68 C CA -1.238 57.496 59.018 -0.474 0.000 2.413 68 C CB 1.867 29.168 27.740 -0.732 0.000 2.451 68 C HN 1.322 9.237 8.230 -0.289 0.141 0.595 69 S N 4.841 120.292 115.700 -0.414 0.000 2.557 69 S HA 0.567 4.866 4.470 -0.571 -0.172 0.291 69 S C -0.992 173.435 174.600 -0.289 0.000 1.116 69 S CA -1.527 56.418 58.200 -0.425 0.000 0.992 69 S CB 2.709 65.745 63.200 -0.273 0.000 1.028 69 S HN -0.122 8.012 8.310 -0.294 0.000 0.484 70 T N 2.940 117.354 114.554 -0.233 0.000 2.943 70 T HA 0.432 4.760 4.350 -0.037 0.000 0.284 70 T C -0.896 173.722 174.700 -0.137 0.000 1.015 70 T CA -3.439 58.615 62.100 -0.077 0.000 1.042 70 T CB 1.283 70.187 68.868 0.059 0.000 1.055 70 T HN 0.104 8.151 8.240 -0.322 0.000 0.500 71 P HA 0.033 4.407 4.420 -0.077 0.000 0.244 71 P C -1.056 176.204 177.300 -0.067 0.000 1.211 71 P CA 1.516 64.575 63.100 -0.068 0.000 0.760 71 P CB -0.027 31.650 31.700 -0.037 0.000 0.961 72 Q N -1.134 118.618 119.800 -0.079 0.000 2.212 72 Q HA 0.005 4.319 4.340 -0.044 0.000 0.213 72 Q C -0.358 175.596 176.000 -0.077 0.000 0.874 72 Q CA -1.230 54.536 55.803 -0.062 0.000 0.965 72 Q CB -0.919 27.788 28.738 -0.052 0.000 1.074 72 Q HN -0.393 7.712 8.270 -0.090 0.111 0.473 73 S N -2.400 113.229 115.700 -0.119 0.000 3.783 73 S HA -0.370 4.032 4.470 -0.113 0.000 0.360 73 S C -2.009 172.500 174.600 -0.152 0.000 1.006 73 S CA 1.621 59.761 58.200 -0.100 0.000 1.115 73 S CB -1.464 61.741 63.200 0.007 0.000 0.893 73 S HN -0.278 7.851 8.310 -0.134 0.101 0.475 74 Q N -3.936 115.603 119.800 -0.434 0.000 2.544 74 Q HA 0.974 5.513 4.340 0.037 -0.177 0.291 74 Q C -0.917 174.634 176.000 -0.749 0.000 1.068 74 Q CA -1.838 53.791 55.803 -0.289 0.000 0.785 74 Q CB 4.264 32.966 28.738 -0.061 0.000 1.481 74 Q HN -0.924 7.043 8.270 -0.504 0.000 0.430 75 Y N -3.620 116.763 120.300 0.139 0.000 2.625 75 Y HA 0.952 5.609 4.550 -0.152 -0.198 0.338 75 Y C -1.682 174.340 175.900 0.203 0.000 1.123 75 Y CA -1.762 56.355 58.100 0.029 0.000 1.046 75 Y CB 4.493 42.948 38.460 -0.009 0.000 1.299 75 Y HN 0.831 9.248 8.280 0.392 0.097 0.464 76 Y N -6.899 113.532 120.300 0.218 0.000 2.841 76 Y HA 0.213 4.892 4.550 0.215 0.000 0.373 76 Y C -1.999 173.978 175.900 0.129 0.000 1.170 76 Y CA -0.363 57.843 58.100 0.176 0.000 1.196 76 Y CB 0.594 39.132 38.460 0.131 0.000 1.433 76 Y HN 0.872 8.863 8.280 -0.306 0.105 0.479 77 L N 2.058 123.474 121.223 0.321 0.000 2.585 77 L HA 0.330 4.826 4.340 0.123 -0.083 0.226 77 L C -1.189 175.864 176.870 0.305 0.000 1.113 77 L CA -0.123 54.844 54.840 0.211 0.000 0.876 77 L CB 1.215 43.352 42.059 0.130 0.000 1.072 77 L HN 0.724 9.162 8.230 0.347 0.000 0.468 78 A N -1.920 121.176 122.820 0.460 0.000 2.456 78 A HA 0.298 4.761 4.320 0.238 0.000 0.288 78 A C -1.071 176.471 177.584 -0.070 0.000 1.042 78 A CA -0.413 51.766 52.037 0.236 0.000 0.738 78 A CB 1.894 20.952 19.000 0.098 0.000 1.266 78 A HN -0.515 7.913 8.150 0.568 0.063 0.407 79 E N 3.047 122.937 120.200 -0.516 0.000 2.339 79 E HA -0.478 2.474 4.350 -2.331 0.000 0.201 79 E C 1.197 177.445 176.600 -0.587 0.000 1.015 79 E CA 2.377 58.115 56.400 -1.104 0.000 0.841 79 E CB -0.409 28.898 29.700 -0.654 0.000 0.754 79 E HN 0.527 8.772 8.360 -0.191 0.000 0.508 80 K N -3.578 116.594 120.400 -0.381 0.000 2.144 80 K HA -0.262 3.767 4.320 -0.485 0.000 0.209 80 K C 0.930 177.005 176.600 -0.876 0.000 1.047 80 K CA 1.841 57.824 56.287 -0.506 0.000 0.927 80 K CB 0.117 32.450 32.500 -0.279 0.000 0.716 80 K HN -0.272 7.745 8.250 -0.266 0.072 0.454 81 H N -3.690 115.341 119.070 -0.065 0.000 3.029 81 H HA 0.228 4.735 4.556 -0.081 0.000 0.358 81 H C -2.165 173.208 175.328 0.074 0.000 1.129 81 H CA -0.688 55.354 56.048 -0.010 0.000 1.230 81 H CB 2.607 32.441 29.762 0.120 0.000 1.827 81 H HN -0.098 8.102 8.280 -0.109 0.015 0.530 82 L N -3.779 117.540 121.223 0.160 0.000 2.472 82 L HA 0.839 5.582 4.340 0.497 -0.106 0.260 82 L C -2.770 174.219 176.870 0.199 0.000 0.963 82 L CA -1.283 53.748 54.840 0.318 0.000 0.829 82 L CB 3.609 45.861 42.059 0.321 0.000 1.348 82 L HN -0.046 8.201 8.230 0.029 0.000 0.408 83 F N 2.535 122.552 119.950 0.111 0.000 2.590 83 F HA 0.460 4.987 4.527 -0.000 0.000 0.379 83 F C 0.561 176.509 175.800 0.248 0.000 1.154 83 F CA -1.305 56.742 58.000 0.079 0.000 1.136 83 F CB 2.683 41.704 39.000 0.035 0.000 1.601 83 F HN 0.138 8.816 8.300 0.631 0.000 0.504 84 S N -3.543 112.407 115.700 0.417 0.000 2.557 84 S HA 0.137 5.102 4.470 0.562 -0.157 0.223 84 S C -1.468 173.280 174.600 0.246 0.000 0.969 84 S CA -0.446 58.019 58.200 0.441 0.000 0.927 84 S CB 0.467 63.809 63.200 0.236 0.000 0.806 84 S HN 0.133 8.691 8.310 0.413 0.000 0.489 85 T N -3.021 111.540 114.554 0.011 0.000 2.827 85 T HA 0.112 3.715 4.350 -1.245 0.000 0.328 85 T C -0.537 174.016 174.700 -0.245 0.000 1.598 85 T CA -0.964 60.852 62.100 -0.474 0.000 1.043 85 T CB 3.399 72.173 68.868 -0.156 0.000 1.447 85 T HN -0.848 7.486 8.240 0.266 0.065 0.491 86 I N 2.330 122.724 120.570 -0.294 0.000 2.142 86 I HA -0.248 3.923 4.170 0.002 0.000 0.240 86 I C -0.475 175.686 176.117 0.075 0.000 1.078 86 I CA 5.469 66.755 61.300 -0.024 0.000 1.343 86 I CB -1.924 36.133 38.000 0.096 0.000 1.046 86 I HN 0.700 8.617 8.210 -0.489 0.000 0.405 87 P HA -0.285 4.165 4.420 0.051 0.000 0.216 87 P C 1.609 178.919 177.300 0.016 0.000 1.150 87 P CA 3.451 66.586 63.100 0.059 0.000 0.843 87 P CB -0.726 31.012 31.700 0.062 0.000 0.787 88 E N -2.165 118.049 120.200 0.022 0.000 2.110 88 E HA -0.287 4.082 4.350 0.031 0.000 0.193 88 E C 1.988 178.447 176.600 -0.234 0.000 0.988 88 E CA 2.938 59.340 56.400 0.004 0.000 0.804 88 E CB -0.755 29.040 29.700 0.157 0.000 0.745 88 E HN 0.088 8.456 8.360 0.031 0.010 0.458 89 L N -0.489 120.638 121.223 -0.159 0.000 1.988 89 L HA -0.414 3.591 4.340 -0.558 0.000 0.207 89 L C 1.968 178.813 176.870 -0.041 0.000 1.071 89 L CA 3.574 58.317 54.840 -0.161 0.000 0.744 89 L CB 0.147 42.262 42.059 0.092 0.000 0.893 89 L HN -0.489 7.623 8.230 -0.020 0.106 0.433 90 I N -1.962 118.614 120.570 0.011 0.000 2.151 90 I HA -0.711 3.512 4.170 0.088 0.000 0.243 90 I C 2.010 178.103 176.117 -0.039 0.000 1.080 90 I CA 4.627 65.946 61.300 0.031 0.000 1.339 90 I CB -0.400 37.632 38.000 0.053 0.000 1.039 90 I HN 0.088 8.321 8.210 0.038 0.000 0.409 91 N N -1.042 117.630 118.700 -0.047 0.000 2.166 91 N HA -0.349 4.383 4.740 -0.014 0.000 0.186 91 N C 2.275 177.818 175.510 0.055 0.000 1.019 91 N CA 3.066 56.120 53.050 0.006 0.000 0.856 91 N CB 0.294 38.802 38.487 0.036 0.000 0.993 91 N HN -0.222 8.132 8.380 -0.042 0.000 0.426 92 Y N -0.137 119.984 120.300 -0.300 0.000 2.497 92 Y HA -0.195 3.690 4.550 -1.110 0.000 0.292 92 Y C 0.898 176.561 175.900 -0.393 0.000 1.137 92 Y CA 2.400 60.104 58.100 -0.660 0.000 1.285 92 Y CB -0.285 37.440 38.460 -1.224 0.000 0.991 92 Y HN -0.201 7.894 8.280 -0.159 0.091 0.556 93 H N 0.247 118.783 119.070 -0.891 0.000 2.333 93 H HA -0.100 3.754 4.556 -1.169 0.000 0.302 93 H C 1.076 176.162 175.328 -0.402 0.000 1.075 93 H CA 1.984 57.556 56.048 -0.792 0.000 1.348 93 H CB 0.312 29.802 29.762 -0.454 0.000 1.393 93 H HN -0.507 7.391 8.280 -0.344 0.175 0.509 94 Q N -2.915 116.724 119.800 -0.268 0.000 1.911 94 Q HA -0.159 3.972 4.340 -0.348 0.000 0.202 94 Q C 0.170 176.160 176.000 -0.016 0.000 0.976 94 Q CA 1.887 57.557 55.803 -0.222 0.000 0.845 94 Q CB 0.876 29.508 28.738 -0.176 0.000 0.903 94 Q HN -0.674 7.489 8.270 -0.179 0.000 0.437 95 H N -4.660 114.330 119.070 -0.133 0.000 2.822 95 H HA -0.335 4.191 4.556 -0.051 0.000 0.295 95 H C -0.593 174.693 175.328 -0.069 0.000 1.151 95 H CA 1.019 57.025 56.048 -0.071 0.000 1.151 95 H CB -1.601 28.139 29.762 -0.037 0.000 1.343 95 H HN -0.273 8.102 8.280 0.159 0.000 0.382 96 N N -1.027 117.658 118.700 -0.025 0.000 2.399 96 N HA -0.125 4.597 4.740 -0.029 0.000 0.250 96 N C 0.083 175.558 175.510 -0.059 0.000 1.272 96 N CA 0.563 53.586 53.050 -0.046 0.000 0.928 96 N CB 1.266 39.711 38.487 -0.071 0.000 1.158 96 N HN -0.005 8.316 8.380 -0.046 0.032 0.463 97 S N 1.078 116.749 115.700 -0.048 0.000 2.552 97 S HA 0.094 4.529 4.470 -0.058 0.000 0.271 97 S C -0.599 173.970 174.600 -0.052 0.000 1.168 97 S CA -0.541 57.629 58.200 -0.050 0.000 1.026 97 S CB 0.532 63.711 63.200 -0.035 0.000 1.120 97 S HN -0.037 8.249 8.310 -0.040 0.000 0.514 98 A N 1.134 123.927 122.820 -0.045 0.000 2.752 98 A HA -0.101 4.189 4.320 -0.049 0.000 0.292 98 A C -0.288 177.271 177.584 -0.041 0.000 1.597 98 A CA 0.760 52.771 52.037 -0.043 0.000 1.241 98 A CB -1.543 17.436 19.000 -0.036 0.000 1.061 98 A HN 0.366 8.492 8.150 -0.040 0.000 0.576 99 G N 1.705 110.477 108.800 -0.047 0.000 2.831 99 G HA2 0.078 4.015 3.960 -0.037 0.000 0.200 99 G HA3 0.078 4.010 3.960 -0.046 0.000 0.200 99 G C -0.579 174.292 174.900 -0.047 0.000 1.130 99 G CA 0.312 45.386 45.100 -0.044 0.000 0.678 99 G HN 0.273 8.519 8.290 -0.054 0.012 0.795 100 L N -0.173 121.016 121.223 -0.057 0.000 2.664 100 L HA 0.540 4.849 4.340 -0.051 0.000 0.253 100 L C -0.510 176.323 176.870 -0.062 0.000 1.293 100 L CA -0.365 54.439 54.840 -0.059 0.000 1.280 100 L CB 1.505 43.521 42.059 -0.072 0.000 1.993 100 L HN -0.214 7.979 8.230 -0.062 0.000 0.577 101 I N -1.270 119.260 120.570 -0.068 0.000 4.051 101 I HA 0.178 4.309 4.170 -0.066 0.000 0.333 101 I C -1.075 174.991 176.117 -0.085 0.000 1.399 101 I CA 0.342 61.601 61.300 -0.069 0.000 1.087 101 I CB 0.744 38.710 38.000 -0.056 0.000 1.625 101 I HN -0.294 7.873 8.210 -0.071 0.000 0.617 102 S N -0.322 115.317 115.700 -0.102 0.000 2.579 102 S HA 0.158 4.547 4.470 -0.134 0.000 0.290 102 S C -1.298 173.206 174.600 -0.160 0.000 1.123 102 S CA -0.148 57.973 58.200 -0.131 0.000 0.894 102 S CB 1.112 64.234 63.200 -0.129 0.000 1.095 102 S HN -0.610 7.640 8.310 -0.099 0.000 0.450 103 R N 3.036 123.415 120.500 -0.202 0.000 2.519 103 R HA 0.208 4.416 4.340 -0.220 0.000 0.244 103 R C -0.058 176.040 176.300 -0.336 0.000 1.241 103 R CA -0.560 55.387 56.100 -0.255 0.000 1.120 103 R CB 0.506 30.641 30.300 -0.275 0.000 1.333 103 R HN 0.071 8.221 8.270 -0.201 0.000 0.587 104 L N -1.191 119.751 121.223 -0.469 0.000 0.600 104 L HA -0.367 3.391 4.340 -0.970 0.000 0.356 104 L C -1.138 175.546 176.870 -0.310 0.000 1.022 104 L CA 0.707 55.154 54.840 -0.655 0.000 1.223 104 L CB 0.307 41.903 42.059 -0.771 0.000 0.047 104 L HN 0.206 8.163 8.230 -0.455 0.000 0.094 105 K N 0.160 120.464 120.400 -0.161 0.000 2.323 105 K HA 0.146 4.462 4.320 -0.007 0.000 0.232 105 K C -0.573 176.108 176.600 0.134 0.000 1.068 105 K CA 0.722 57.032 56.287 0.039 0.000 0.892 105 K CB 1.222 33.815 32.500 0.155 0.000 1.207 105 K HN 0.255 8.385 8.250 -0.199 0.000 0.456 106 Y N -0.445 119.931 120.300 0.125 0.000 2.332 106 Y HA 0.362 4.969 4.550 0.095 0.000 0.326 106 Y C -3.190 172.848 175.900 0.231 0.000 0.978 106 Y CA -3.328 54.859 58.100 0.145 0.000 1.205 106 Y CB 2.943 41.495 38.460 0.153 0.000 1.131 106 Y HN -0.647 7.875 8.280 0.403 0.000 0.462 107 P HA 0.014 4.739 4.420 0.508 0.000 0.266 107 P C -1.958 175.495 177.300 0.255 0.000 1.419 107 P CA -0.082 63.159 63.100 0.234 0.000 1.112 107 P CB -0.997 30.788 31.700 0.141 0.000 1.438 108 V N 3.521 123.704 119.914 0.449 0.000 2.769 108 V HA 0.293 4.791 4.120 0.347 -0.170 0.312 108 V C -1.881 174.355 176.094 0.236 0.000 1.061 108 V CA -2.868 59.662 62.300 0.383 0.000 0.931 108 V CB 3.806 35.902 31.823 0.455 0.000 1.010 108 V HN -0.395 8.103 8.190 0.513 0.000 0.433 109 S N 5.223 121.006 115.700 0.139 0.000 2.921 109 S HA 0.514 5.031 4.470 0.077 0.000 0.315 109 S C 0.517 175.135 174.600 0.030 0.000 1.087 109 S CA -2.001 56.238 58.200 0.065 0.000 0.877 109 S CB 2.741 65.948 63.200 0.012 0.000 1.340 109 S HN -0.158 8.233 8.310 0.135 0.000 0.622 110 Q N -1.313 118.484 119.800 -0.005 0.000 2.224 110 Q HA -0.428 3.900 4.340 -0.020 0.000 0.213 110 Q C -1.009 174.984 176.000 -0.012 0.000 0.998 110 Q CA 2.606 58.398 55.803 -0.017 0.000 0.895 110 Q CB 0.351 29.069 28.738 -0.033 0.000 0.926 110 Q HN 0.460 8.716 8.270 -0.024 0.000 0.417 111 Q N -4.429 115.372 119.800 0.000 0.000 2.418 111 Q HA 0.089 4.427 4.340 -0.004 0.000 0.240 111 Q C -2.055 173.961 176.000 0.027 0.000 0.859 111 Q CA -0.239 55.566 55.803 0.004 0.000 0.916 111 Q CB 1.515 30.248 28.738 -0.007 0.000 1.448 111 Q HN -0.637 7.611 8.270 0.005 0.025 0.439 112 N N 1.360 120.088 118.700 0.046 0.000 2.968 112 N HA 0.019 4.798 4.740 0.066 0.000 0.192 112 N C -1.041 174.533 175.510 0.106 0.000 1.357 112 N CA 0.396 53.497 53.050 0.085 0.000 1.069 112 N CB 1.104 39.664 38.487 0.122 0.000 1.596 112 N HN 0.332 8.731 8.380 0.033 0.000 0.588 113 K N 0.889 121.322 120.400 0.055 0.000 2.155 113 K HA 0.063 4.561 4.320 0.012 -0.171 0.240 113 K C -0.786 175.853 176.600 0.065 0.000 1.193 113 K CA -0.951 55.356 56.287 0.033 0.000 1.104 113 K CB -2.439 30.058 32.500 -0.004 0.000 1.558 113 K HN 0.065 8.336 8.250 0.035 0.000 0.313 114 N N 2.316 121.097 118.700 0.135 0.000 2.240 114 N HA -0.057 4.745 4.740 0.103 0.000 0.187 114 N C -0.590 174.996 175.510 0.127 0.000 1.042 114 N CA 0.408 53.548 53.050 0.149 0.000 0.861 114 N CB 0.764 39.390 38.487 0.232 0.000 1.026 114 N HN -0.218 8.345 8.380 0.200 -0.063 0.441 115 A N -1.255 121.665 122.820 0.166 0.000 1.936 115 A HA -0.191 4.184 4.320 0.092 0.000 0.254 115 A C -1.324 176.325 177.584 0.109 0.000 1.352 115 A CA 0.143 52.237 52.037 0.094 0.000 0.724 115 A CB -2.087 16.922 19.000 0.015 0.000 1.196 115 A HN -0.448 8.021 8.150 0.293 -0.143 0.283 116 P HA -0.152 4.319 4.420 0.084 0.000 0.216 116 P C -0.308 177.034 177.300 0.069 0.000 1.153 116 P CA 0.211 63.370 63.100 0.099 0.000 0.848 116 P CB 0.233 31.996 31.700 0.105 0.000 0.787 117 S N -1.659 114.082 115.700 0.069 0.000 3.367 117 S HA -0.181 4.315 4.470 0.043 0.000 0.479 117 S C -0.423 174.199 174.600 0.037 0.000 0.735 117 S CA 0.290 58.517 58.200 0.045 0.000 1.365 117 S CB 0.081 63.303 63.200 0.036 0.000 1.037 117 S HN -0.110 8.254 8.310 0.090 0.000 0.752 118 T N 0.000 114.574 114.554 0.034 0.000 3.816 118 T HA 0.000 4.364 4.350 0.023 0.000 0.228 118 T CA 0.000 62.115 62.100 0.025 0.000 1.349 118 T CB 0.000 68.884 68.868 0.026 0.000 0.612 118 T HN 0.000 8.262 8.240 0.037 0.000 0.658