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 2kzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDGTYYAEA DDFDESGWKD TVTIEVKNGK IVSVDWNAIN KDGGDDKDTL DATA SEQUENCE SRNGGYKMVE YGGAQAEWHE QAEKVEAYLV EKQDPTDIKY KDNDGHTDAI DATA SEQUENCE SGATIKVKKF FDLAQKALKD AEKLEHHHHH H 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 4.539 4.480 0.099 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 K N 4.252 124.754 120.400 0.170 0.000 2.240 2 K HA 0.375 4.742 4.320 0.080 0.000 0.271 2 K C -0.533 176.129 176.600 0.103 0.000 1.018 2 K CA -0.975 55.380 56.287 0.114 0.000 0.874 2 K CB 1.083 33.635 32.500 0.087 0.000 1.098 2 K HN 0.024 8.412 8.250 0.230 0.000 0.458 3 D N 3.195 123.626 120.400 0.052 0.000 2.479 3 D HA -0.247 4.442 4.640 -0.003 -0.050 0.257 3 D C -0.646 175.627 176.300 -0.045 0.000 1.230 3 D CA 1.048 55.052 54.000 0.006 0.000 0.912 3 D CB 0.080 40.895 40.800 0.025 0.000 1.130 3 D HN 0.313 8.713 8.370 0.050 0.000 0.515 4 G N 1.778 110.454 108.800 -0.207 0.000 3.008 4 G HA2 0.246 4.186 3.960 -0.035 0.000 0.148 4 G HA3 0.246 4.031 3.960 -0.292 0.000 0.148 4 G C -2.125 172.429 174.900 -0.577 0.000 1.184 4 G CA 0.082 45.017 45.100 -0.274 0.000 1.087 4 G HN -0.133 7.980 8.290 -0.295 0.000 0.602 5 T N 3.473 117.615 114.554 -0.687 0.000 3.109 5 T HA 0.772 4.932 4.350 -0.665 -0.209 0.311 5 T C -1.563 172.837 174.700 -0.500 0.000 1.011 5 T CA -0.255 61.457 62.100 -0.647 0.000 1.026 5 T CB 2.356 70.875 68.868 -0.582 0.000 1.047 5 T HN -0.164 7.736 8.240 -0.567 0.000 0.448 6 Y N 6.317 126.574 120.300 -0.071 0.000 2.328 6 Y HA 0.335 5.045 4.550 0.016 -0.151 0.336 6 Y C -1.471 174.458 175.900 0.049 0.000 0.960 6 Y CA -2.395 55.698 58.100 -0.011 0.000 1.134 6 Y CB 1.567 40.003 38.460 -0.040 0.000 1.166 6 Y HN 0.881 8.979 8.280 -0.305 0.000 0.464 7 Y N 3.636 123.973 120.300 0.062 0.000 2.536 7 Y HA 1.056 5.856 4.550 0.013 -0.243 0.347 7 Y C -2.452 173.464 175.900 0.027 0.000 1.000 7 Y CA -3.447 54.669 58.100 0.026 0.000 1.051 7 Y CB 4.272 42.743 38.460 0.018 0.000 1.259 7 Y HN -0.201 8.525 8.280 0.351 -0.234 0.468 8 A N 2.692 125.239 122.820 -0.455 0.000 2.515 8 A HA 0.503 4.401 4.320 -0.704 0.000 0.298 8 A C -3.030 174.250 177.584 -0.506 0.000 1.059 8 A CA -1.042 50.669 52.037 -0.543 0.000 0.698 8 A CB 3.183 22.036 19.000 -0.245 0.000 1.289 8 A HN -0.227 7.794 8.150 -0.215 0.000 0.404 9 E N 0.678 120.602 120.200 -0.460 0.000 2.221 9 E HA 0.193 4.474 4.350 -0.116 0.000 0.268 9 E C -1.627 174.893 176.600 -0.134 0.000 0.933 9 E CA -2.847 53.416 56.400 -0.229 0.000 0.809 9 E CB 2.930 32.518 29.700 -0.187 0.000 1.190 9 E HN -0.149 7.941 8.360 -0.450 0.000 0.406 10 A N 1.293 124.071 122.820 -0.070 0.000 2.498 10 A HA -0.195 4.090 4.320 -0.057 0.000 0.239 10 A C -0.520 176.974 177.584 -0.151 0.000 1.068 10 A CA 0.673 52.662 52.037 -0.079 0.000 0.766 10 A CB 0.314 19.287 19.000 -0.045 0.000 1.003 10 A HN -0.067 8.074 8.150 -0.015 0.000 0.497 11 D N -0.640 119.684 120.400 -0.126 0.000 2.178 11 D HA -0.256 4.299 4.640 -0.142 0.000 0.202 11 D C -0.330 175.852 176.300 -0.197 0.000 0.974 11 D CA 2.763 56.680 54.000 -0.138 0.000 0.841 11 D CB 0.450 41.198 40.800 -0.088 0.000 0.953 11 D HN 0.209 8.525 8.370 -0.090 0.000 0.478 12 D N -6.427 113.855 120.400 -0.197 0.000 2.531 12 D HA -0.023 4.415 4.640 -0.336 0.000 0.244 12 D C -1.267 174.875 176.300 -0.264 0.000 1.090 12 D CA -1.229 52.632 54.000 -0.231 0.000 0.989 12 D CB 2.319 43.073 40.800 -0.076 0.000 1.433 12 D HN -0.700 7.568 8.370 -0.145 0.016 0.492 13 F N -1.991 117.950 119.950 -0.016 0.000 2.399 13 F HA -0.017 4.512 4.527 0.004 0.000 0.342 13 F C 0.145 175.937 175.800 -0.013 0.000 1.106 13 F CA 0.695 58.684 58.000 -0.018 0.000 1.196 13 F CB 0.925 39.890 39.000 -0.059 0.000 1.163 13 F HN -0.010 8.284 8.300 -0.010 0.000 0.547 14 D N 1.771 122.287 120.400 0.194 0.000 2.430 14 D HA 0.073 4.751 4.640 0.064 0.000 0.285 14 D C 1.462 177.814 176.300 0.087 0.000 1.210 14 D CA -0.435 53.626 54.000 0.101 0.000 1.080 14 D CB 1.505 42.344 40.800 0.065 0.000 1.134 14 D HN -0.222 8.181 8.370 0.252 0.118 0.562 15 E N 0.329 120.561 120.200 0.053 0.000 2.150 15 E HA -0.176 4.187 4.350 0.021 0.000 0.193 15 E C 0.466 177.088 176.600 0.037 0.000 0.985 15 E CA 2.637 59.056 56.400 0.032 0.000 0.814 15 E CB -0.101 29.608 29.700 0.015 0.000 0.752 15 E HN 0.446 8.829 8.360 0.038 0.000 0.466 16 S N -3.746 112.012 115.700 0.097 0.000 2.605 16 S HA 0.138 4.626 4.470 0.029 0.000 0.217 16 S C -0.002 174.626 174.600 0.046 0.000 0.958 16 S CA 0.173 58.451 58.200 0.129 0.000 0.919 16 S CB 0.621 63.998 63.200 0.296 0.000 0.780 16 S HN -0.098 8.288 8.310 0.127 0.000 0.507 17 G N 0.122 108.924 108.800 0.003 0.000 2.137 17 G HA2 -0.383 3.585 3.960 -0.084 0.000 0.237 17 G HA3 -0.383 3.342 3.960 -0.392 0.000 0.237 17 G C -2.111 172.665 174.900 -0.207 0.000 1.002 17 G CA 0.180 45.165 45.100 -0.190 0.000 0.702 17 G HN -0.334 7.798 8.290 0.076 0.203 0.515 18 W N -1.918 119.445 121.300 0.104 0.000 2.475 18 W HA 0.592 5.602 4.660 0.218 -0.219 0.317 18 W C 0.048 176.684 176.519 0.195 0.000 1.046 18 W CA -2.799 54.639 57.345 0.156 0.000 1.215 18 W CB 1.732 31.207 29.460 0.024 0.000 1.335 18 W HN -0.712 7.671 8.180 0.339 0.000 0.471 19 K N 5.891 126.556 120.400 0.440 0.000 2.278 19 K HA 0.080 4.431 4.320 0.052 0.000 0.289 19 K C -0.736 175.997 176.600 0.221 0.000 1.080 19 K CA -0.154 56.221 56.287 0.148 0.000 0.934 19 K CB 0.188 32.641 32.500 -0.078 0.000 1.093 19 K HN 0.727 9.319 8.250 0.570 0.000 0.459 20 D N 5.565 126.064 120.400 0.164 0.000 2.383 20 D HA -0.045 4.761 4.640 0.276 0.000 0.252 20 D C -0.227 176.242 176.300 0.282 0.000 1.166 20 D CA 1.235 55.363 54.000 0.213 0.000 0.879 20 D CB 0.924 41.733 40.800 0.016 0.000 1.164 20 D HN 0.144 8.575 8.370 0.103 0.000 0.462 21 T N -0.343 114.440 114.554 0.383 0.000 2.924 21 T HA 0.702 5.282 4.350 0.161 -0.133 0.291 21 T C -1.245 173.636 174.700 0.301 0.000 1.045 21 T CA -2.337 59.938 62.100 0.292 0.000 1.015 21 T CB 3.380 72.483 68.868 0.391 0.000 1.103 21 T HN 0.541 9.062 8.240 0.469 0.000 0.496 22 V N 2.339 122.330 119.914 0.128 0.000 2.407 22 V HA 0.352 4.500 4.120 0.046 0.000 0.291 22 V C -1.026 175.089 176.094 0.036 0.000 1.018 22 V CA -1.543 60.748 62.300 -0.015 0.000 0.842 22 V CB 1.618 33.233 31.823 -0.347 0.000 0.996 22 V HN 0.119 8.343 8.190 0.055 0.000 0.426 23 T N 9.953 124.553 114.554 0.077 0.000 2.753 23 T HA 0.342 4.933 4.350 0.156 -0.148 0.297 23 T C -1.195 173.496 174.700 -0.016 0.000 0.981 23 T CA -0.422 61.735 62.100 0.095 0.000 0.956 23 T CB 0.357 69.322 68.868 0.161 0.000 0.936 23 T HN 0.274 8.558 8.240 0.072 0.000 0.463 24 I N 8.228 128.788 120.570 -0.017 0.000 2.312 24 I HA 0.224 4.350 4.170 -0.074 0.000 0.290 24 I C -1.739 174.306 176.117 -0.120 0.000 1.008 24 I CA -2.478 58.799 61.300 -0.037 0.000 1.226 24 I CB -0.367 37.674 38.000 0.068 0.000 1.371 24 I HN 1.170 9.294 8.210 0.041 0.110 0.468 25 E N 9.389 129.494 120.200 -0.158 0.000 2.046 25 E HA 0.310 4.564 4.350 -0.385 -0.136 0.279 25 E C -1.477 175.035 176.600 -0.148 0.000 0.989 25 E CA -1.457 54.797 56.400 -0.243 0.000 0.798 25 E CB 1.334 30.899 29.700 -0.225 0.000 1.086 25 E HN 0.161 8.346 8.360 -0.132 0.097 0.399 26 V N 7.891 127.698 119.914 -0.179 0.000 2.439 26 V HA 0.221 4.465 4.120 -0.013 -0.132 0.282 26 V C -1.687 174.379 176.094 -0.046 0.000 1.039 26 V CA -0.166 62.099 62.300 -0.059 0.000 0.913 26 V CB 1.096 32.948 31.823 0.049 0.000 0.983 26 V HN -0.103 7.888 8.190 -0.332 0.000 0.460 27 K N 5.569 125.972 120.400 0.004 0.000 2.543 27 K HA 0.234 4.576 4.320 0.036 0.000 0.255 27 K C -1.459 175.159 176.600 0.030 0.000 0.934 27 K CA -0.261 56.044 56.287 0.030 0.000 0.810 27 K CB 3.345 35.876 32.500 0.052 0.000 1.315 27 K HN 0.721 8.977 8.250 0.010 0.000 0.433 28 N N 2.060 120.779 118.700 0.032 0.000 2.776 28 N HA -0.271 4.484 4.740 0.026 0.000 0.250 28 N C -0.543 174.983 175.510 0.027 0.000 1.112 28 N CA 1.389 54.456 53.050 0.028 0.000 0.733 28 N CB -0.957 37.546 38.487 0.026 0.000 1.097 28 N HN 0.771 9.172 8.380 0.034 0.000 0.558 29 G N -4.960 103.859 108.800 0.032 0.000 2.284 29 G HA2 -0.371 3.616 3.960 0.045 0.000 0.247 29 G HA3 -0.371 3.607 3.960 0.031 0.000 0.247 29 G C -1.496 173.430 174.900 0.043 0.000 1.012 29 G CA 0.176 45.298 45.100 0.038 0.000 0.618 29 G HN 0.208 8.497 8.290 0.033 0.020 0.521 30 K N -1.876 118.545 120.400 0.035 0.000 2.346 30 K HA 0.393 4.737 4.320 0.040 0.000 0.238 30 K C -1.152 175.466 176.600 0.031 0.000 1.039 30 K CA -2.643 53.663 56.287 0.033 0.000 0.861 30 K CB 2.446 34.958 32.500 0.020 0.000 1.278 30 K HN -0.830 7.351 8.250 0.030 0.087 0.460 31 I N 0.746 121.331 120.570 0.026 0.000 2.533 31 I HA -0.144 4.164 4.170 0.015 -0.129 0.284 31 I C 0.508 176.625 176.117 0.001 0.000 1.109 31 I CA 1.537 62.846 61.300 0.014 0.000 1.412 31 I CB -0.145 37.862 38.000 0.011 0.000 1.396 31 I HN -0.042 8.294 8.210 0.024 -0.112 0.543 32 V N 3.116 123.025 119.914 -0.009 0.000 3.455 32 V HA 0.349 4.460 4.120 -0.014 0.000 0.250 32 V C -0.545 175.542 176.094 -0.011 0.000 1.230 32 V CA -0.524 61.768 62.300 -0.013 0.000 1.105 32 V CB 1.636 33.454 31.823 -0.007 0.000 0.850 32 V HN 0.389 8.569 8.190 -0.016 0.000 0.461 33 S N -1.684 114.003 115.700 -0.021 0.000 2.579 33 S HA 0.296 4.777 4.470 0.018 0.000 0.272 33 S C -2.308 172.200 174.600 -0.153 0.000 1.141 33 S CA -0.724 57.453 58.200 -0.037 0.000 0.843 33 S CB 3.349 66.577 63.200 0.047 0.000 1.122 33 S HN -0.563 7.725 8.310 -0.036 0.000 0.468 34 V N 2.289 121.995 119.914 -0.348 0.000 2.891 34 V HA 0.546 4.714 4.120 -0.200 -0.168 0.304 34 V C -3.140 172.660 176.094 -0.491 0.000 1.171 34 V CA -1.497 60.639 62.300 -0.273 0.000 0.943 34 V CB 3.259 35.050 31.823 -0.055 0.000 1.037 34 V HN 0.048 7.878 8.190 -0.600 0.000 0.427 35 D N 5.794 126.015 120.400 -0.298 0.000 2.350 35 D HA 0.401 4.657 4.640 -0.640 0.000 0.245 35 D C -0.870 175.366 176.300 -0.107 0.000 1.036 35 D CA -0.549 53.225 54.000 -0.376 0.000 0.848 35 D CB 3.893 44.488 40.800 -0.342 0.000 1.307 35 D HN 0.331 8.500 8.370 -0.155 0.108 0.469 36 W N -0.027 121.259 121.300 -0.024 0.000 2.316 36 W HA 0.352 5.045 4.660 0.054 0.000 0.308 36 W C -1.428 175.162 176.519 0.118 0.000 1.106 36 W CA -2.389 54.987 57.345 0.051 0.000 1.262 36 W CB -0.111 29.371 29.460 0.036 0.000 1.233 36 W HN 0.167 7.730 8.180 -1.029 0.000 0.447 37 N N 3.178 122.101 118.700 0.372 0.000 2.416 37 N HA 0.103 4.982 4.740 0.230 0.000 0.276 37 N C -2.001 173.734 175.510 0.375 0.000 1.261 37 N CA -0.180 53.044 53.050 0.291 0.000 0.790 37 N CB 3.432 42.055 38.487 0.226 0.000 1.554 37 N HN -0.492 8.156 8.380 0.446 0.000 0.481 38 A N 0.845 123.879 122.820 0.356 0.000 2.582 38 A HA 0.531 5.265 4.320 0.415 -0.164 0.297 38 A C -2.303 175.632 177.584 0.585 0.000 1.059 38 A CA -0.387 51.917 52.037 0.444 0.000 0.705 38 A CB 2.958 22.181 19.000 0.372 0.000 1.279 38 A HN 0.131 8.475 8.150 0.323 0.000 0.404 39 I N 1.257 122.126 120.570 0.498 0.000 2.353 39 I HA 0.118 4.590 4.170 0.316 -0.113 0.293 39 I C -1.143 175.117 176.117 0.239 0.000 0.992 39 I CA -0.697 60.824 61.300 0.368 0.000 1.268 39 I CB 1.651 39.839 38.000 0.314 0.000 1.387 39 I HN 0.303 8.676 8.210 0.434 0.097 0.478 40 N N 6.488 125.034 118.700 -0.257 0.000 2.456 40 N HA 0.462 4.858 4.740 -0.929 -0.214 0.288 40 N C 0.560 175.696 175.510 -0.623 0.000 1.059 40 N CA -0.574 51.964 53.050 -0.853 0.000 0.946 40 N CB 3.151 40.712 38.487 -1.543 0.000 1.150 40 N HN -0.186 8.091 8.380 -0.173 0.000 0.479 41 K N 5.485 125.242 120.400 -1.072 0.000 1.985 41 K HA -0.384 3.087 4.320 -1.415 0.000 0.210 41 K C 1.548 177.786 176.600 -0.603 0.000 1.047 41 K CA 3.778 59.314 56.287 -1.252 0.000 0.932 41 K CB 0.084 31.683 32.500 -1.502 0.000 0.716 41 K HN 0.095 7.665 8.250 -1.133 0.000 0.439 42 D N -2.883 117.208 120.400 -0.515 0.000 2.234 42 D HA -0.086 4.394 4.640 -0.267 0.000 0.205 42 D C 2.156 178.309 176.300 -0.245 0.000 0.962 42 D CA 2.027 55.836 54.000 -0.318 0.000 0.855 42 D CB 0.188 40.826 40.800 -0.270 0.000 0.951 42 D HN -0.622 7.531 8.370 -0.610 -0.149 0.500 43 G N -2.902 105.716 108.800 -0.303 0.000 2.394 43 G HA2 -0.120 3.755 3.960 -0.141 0.000 0.214 43 G HA3 -0.120 3.693 3.960 -0.244 0.000 0.214 43 G C 0.870 175.686 174.900 -0.140 0.000 1.176 43 G CA 1.032 46.009 45.100 -0.205 0.000 0.786 43 G HN -0.311 7.976 8.290 -0.436 -0.258 0.533 44 G N -0.272 108.436 108.800 -0.154 0.000 2.234 44 G HA2 -0.306 3.617 3.960 -0.062 0.000 0.235 44 G HA3 -0.306 3.619 3.960 -0.057 0.000 0.235 44 G C -1.275 173.613 174.900 -0.020 0.000 0.997 44 G CA 0.228 45.285 45.100 -0.070 0.000 0.623 44 G HN -0.151 8.001 8.290 -0.230 0.000 0.514 45 D N -0.120 120.263 120.400 -0.027 0.000 2.525 45 D HA 0.165 4.824 4.640 0.031 0.000 0.249 45 D C -2.023 174.312 176.300 0.059 0.000 1.072 45 D CA -0.518 53.494 54.000 0.019 0.000 1.067 45 D CB 2.777 43.588 40.800 0.019 0.000 1.282 45 D HN -0.490 7.750 8.370 -0.071 0.087 0.587 46 D N -0.967 119.492 120.400 0.099 0.000 2.451 46 D HA 0.227 4.999 4.640 0.220 0.000 0.259 46 D C 0.922 177.365 176.300 0.238 0.000 1.201 46 D CA -0.872 53.232 54.000 0.173 0.000 1.028 46 D CB 2.205 43.078 40.800 0.120 0.000 1.095 46 D HN -0.091 8.320 8.370 0.069 0.000 0.539 47 K N -0.287 120.296 120.400 0.304 0.000 2.097 47 K HA -0.321 4.222 4.320 0.372 0.000 0.206 47 K C 1.858 178.576 176.600 0.197 0.000 1.049 47 K CA 2.997 59.455 56.287 0.285 0.000 0.933 47 K CB 0.014 32.644 32.500 0.217 0.000 0.717 47 K HN 0.005 8.442 8.250 0.312 0.000 0.442 48 D N -1.454 119.040 120.400 0.158 0.000 2.092 48 D HA -0.311 4.395 4.640 0.110 0.000 0.193 48 D C 2.081 178.451 176.300 0.116 0.000 0.994 48 D CA 3.892 57.975 54.000 0.139 0.000 0.828 48 D CB -0.428 40.490 40.800 0.197 0.000 0.963 48 D HN -0.561 8.066 8.370 0.166 -0.156 0.450 49 T N 0.758 115.370 114.554 0.097 0.000 2.737 49 T HA -0.286 4.093 4.350 0.048 0.000 0.265 49 T C 1.887 176.651 174.700 0.107 0.000 1.038 49 T CA 3.829 65.972 62.100 0.072 0.000 1.144 49 T CB -0.009 68.885 68.868 0.043 0.000 0.866 49 T HN -0.200 8.099 8.240 0.098 0.000 0.434 50 L N -0.029 121.287 121.223 0.154 0.000 2.141 50 L HA -0.267 4.167 4.340 0.157 0.000 0.209 50 L C 2.134 179.159 176.870 0.258 0.000 1.094 50 L CA 2.870 57.833 54.840 0.204 0.000 0.763 50 L CB -0.556 41.651 42.059 0.246 0.000 0.908 50 L HN 0.063 8.393 8.230 0.166 0.000 0.437 51 S N -0.694 115.152 115.700 0.243 0.000 2.368 51 S HA -0.261 4.352 4.470 0.240 0.000 0.224 51 S C 1.767 176.445 174.600 0.130 0.000 1.029 51 S CA 3.256 61.575 58.200 0.198 0.000 0.988 51 S CB -0.156 63.134 63.200 0.150 0.000 0.838 51 S HN 0.018 8.464 8.310 0.226 0.000 0.462 52 R N -0.087 120.478 120.500 0.109 0.000 2.090 52 R HA -0.157 4.227 4.340 0.073 0.000 0.228 52 R C 1.720 178.066 176.300 0.076 0.000 1.110 52 R CA 2.310 58.459 56.100 0.081 0.000 0.973 52 R CB 0.261 30.603 30.300 0.071 0.000 0.869 52 R HN -0.660 7.680 8.270 0.117 0.000 0.440 53 N N -3.797 114.955 118.700 0.087 0.000 2.251 53 N HA -0.010 4.766 4.740 0.060 0.000 0.181 53 N C 0.541 176.104 175.510 0.088 0.000 1.019 53 N CA 0.690 53.786 53.050 0.077 0.000 0.862 53 N CB 0.758 39.288 38.487 0.072 0.000 0.992 53 N HN -0.190 8.251 8.380 0.102 0.000 0.429 54 G N -2.950 105.924 108.800 0.123 0.000 2.134 54 G HA2 -0.227 3.825 3.960 0.152 0.000 0.209 54 G HA3 -0.227 3.794 3.960 0.101 0.000 0.209 54 G C 0.071 175.068 174.900 0.161 0.000 0.993 54 G CA -0.107 45.073 45.100 0.135 0.000 0.669 54 G HN -0.087 8.184 8.290 0.145 0.106 0.519 55 G N -0.683 108.220 108.800 0.173 0.000 4.294 55 G HA2 0.157 4.205 3.960 0.148 0.000 0.301 55 G HA3 0.157 4.183 3.960 0.110 0.000 0.301 55 G C -1.354 173.678 174.900 0.219 0.000 1.321 55 G CA -1.382 43.814 45.100 0.159 0.000 1.190 55 G HN -0.502 7.889 8.290 0.167 0.000 0.600 56 Y N 2.057 122.462 120.300 0.174 0.000 2.644 56 Y HA -0.243 4.511 4.550 0.340 0.000 0.354 56 Y C -0.832 175.234 175.900 0.277 0.000 1.166 56 Y CA 0.550 58.816 58.100 0.276 0.000 1.591 56 Y CB -0.793 37.834 38.460 0.279 0.000 1.346 56 Y HN -0.628 7.813 8.280 0.401 0.080 0.497 57 K N 5.721 126.190 120.400 0.115 0.000 2.174 57 K HA 0.081 4.549 4.320 0.246 0.000 0.275 57 K C -0.796 175.758 176.600 -0.077 0.000 1.015 57 K CA -0.889 55.430 56.287 0.054 0.000 0.933 57 K CB 1.485 33.921 32.500 -0.106 0.000 1.025 57 K HN -0.423 7.823 8.250 -0.007 0.000 0.463 58 M N 2.060 121.605 119.600 -0.091 0.000 2.393 58 M HA 0.206 4.543 4.480 -0.237 0.000 0.299 58 M C -0.363 175.561 176.300 -0.626 0.000 1.103 58 M CA -1.088 54.041 55.300 -0.285 0.000 0.910 58 M CB 3.472 36.017 32.600 -0.092 0.000 1.659 58 M HN -0.452 7.851 8.290 0.021 0.000 0.445 59 V N -2.704 116.948 119.914 -0.437 0.000 3.306 59 V HA 0.032 3.946 4.120 -0.345 0.000 0.264 59 V C -0.506 175.406 176.094 -0.304 0.000 1.149 59 V CA 0.273 62.362 62.300 -0.352 0.000 1.143 59 V CB 0.665 32.321 31.823 -0.278 0.000 0.767 59 V HN 0.371 8.247 8.190 -0.373 0.091 0.476 60 E N -0.151 119.862 120.200 -0.312 0.000 2.255 60 E HA 0.224 4.494 4.350 -0.133 0.000 0.256 60 E C -1.364 175.127 176.600 -0.180 0.000 0.887 60 E CA -0.893 55.401 56.400 -0.177 0.000 0.782 60 E CB 0.768 30.436 29.700 -0.054 0.000 1.214 60 E HN -0.558 7.574 8.360 -0.305 0.044 0.417 61 Y N 4.859 125.204 120.300 0.075 0.000 2.510 61 Y HA 0.083 4.705 4.550 0.120 0.000 0.273 61 Y C 1.089 177.027 175.900 0.063 0.000 1.119 61 Y CA -0.148 58.003 58.100 0.086 0.000 1.286 61 Y CB 0.852 39.357 38.460 0.075 0.000 1.061 61 Y HN 0.359 8.667 8.280 0.048 0.000 0.542 62 G N -0.357 108.545 108.800 0.171 0.000 4.873 62 G HA2 0.220 4.244 3.960 0.106 0.000 0.314 62 G HA3 0.220 4.238 3.960 0.097 0.000 0.314 62 G C -1.036 173.904 174.900 0.067 0.000 1.426 62 G CA 0.136 45.301 45.100 0.107 0.000 1.136 62 G HN -0.598 7.991 8.290 0.146 -0.211 0.589 63 G N -0.174 108.663 108.800 0.062 0.000 2.911 63 G HA2 0.024 4.002 3.960 0.031 0.000 0.299 63 G HA3 0.024 4.003 3.960 0.032 0.000 0.299 63 G C -1.955 172.965 174.900 0.034 0.000 1.283 63 G CA -0.198 44.926 45.100 0.039 0.000 0.805 63 G HN -0.538 7.800 8.290 0.079 0.000 0.548 64 A N -0.782 122.051 122.820 0.022 0.000 2.296 64 A HA 0.167 4.493 4.320 0.009 0.000 0.264 64 A C -0.273 177.319 177.584 0.014 0.000 1.097 64 A CA -0.172 51.871 52.037 0.011 0.000 0.811 64 A CB 0.868 19.866 19.000 -0.003 0.000 1.072 64 A HN -0.032 8.129 8.150 0.018 0.000 0.495 65 Q N -0.753 119.043 119.800 -0.005 0.000 2.566 65 Q HA -0.069 4.288 4.340 0.028 0.000 0.221 65 Q C -0.350 175.609 176.000 -0.068 0.000 1.195 65 Q CA -0.348 55.448 55.803 -0.010 0.000 0.967 65 Q CB -1.677 27.050 28.738 -0.018 0.000 1.337 65 Q HN 0.192 8.454 8.270 -0.013 0.000 0.553 66 A N 5.037 127.828 122.820 -0.049 0.000 2.929 66 A HA 0.133 4.350 4.320 -0.172 0.000 0.279 66 A C -1.612 175.872 177.584 -0.168 0.000 1.418 66 A CA -0.305 51.671 52.037 -0.101 0.000 1.035 66 A CB 0.144 19.140 19.000 -0.007 0.000 1.047 66 A HN -0.106 8.050 8.150 0.010 0.000 0.609 67 E N -1.431 118.613 120.200 -0.261 0.000 2.356 67 E HA 0.157 4.470 4.350 -0.353 -0.176 0.275 67 E C -0.857 175.544 176.600 -0.332 0.000 0.904 67 E CA -1.596 54.603 56.400 -0.335 0.000 0.757 67 E CB 2.967 32.452 29.700 -0.358 0.000 1.232 67 E HN -0.936 7.190 8.360 -0.226 0.098 0.442 68 W N 3.616 124.883 121.300 -0.053 0.000 2.581 68 W HA -0.125 4.478 4.660 -0.095 0.000 0.359 68 W C -0.916 175.507 176.519 -0.160 0.000 1.167 68 W CA 0.305 57.617 57.345 -0.056 0.000 1.517 68 W CB -0.558 28.973 29.460 0.118 0.000 1.519 68 W HN 0.049 8.331 8.180 -0.195 -0.220 0.431 69 H N 0.917 119.954 119.070 -0.055 0.000 3.310 69 H HA 0.054 4.581 4.556 -0.048 0.000 0.176 69 H C 1.155 176.064 175.328 -0.699 0.000 1.558 69 H CA -0.444 55.481 56.048 -0.205 0.000 1.693 69 H CB 2.998 32.684 29.762 -0.126 0.000 1.226 69 H HN -0.612 7.749 8.280 0.135 0.000 0.938 70 E N -0.795 119.246 120.200 -0.265 0.000 2.502 70 E HA -0.105 3.688 4.350 -0.927 0.000 0.194 70 E C 0.247 176.640 176.600 -0.345 0.000 1.062 70 E CA 2.060 58.207 56.400 -0.422 0.000 0.867 70 E CB -0.776 28.893 29.700 -0.050 0.000 0.888 70 E HN 0.456 8.854 8.360 0.063 0.000 0.510 71 Q N -1.673 117.965 119.800 -0.269 0.000 2.389 71 Q HA -0.103 4.146 4.340 -0.151 0.000 0.204 71 Q C 0.674 176.525 176.000 -0.250 0.000 0.944 71 Q CA 1.739 57.433 55.803 -0.181 0.000 0.908 71 Q CB -0.059 28.631 28.738 -0.080 0.000 1.002 71 Q HN 0.083 8.169 8.270 -0.207 0.060 0.493 72 A N 0.257 122.800 122.820 -0.462 0.000 2.119 72 A HA -0.206 3.861 4.320 -0.423 0.000 0.217 72 A C 0.995 178.176 177.584 -0.672 0.000 1.153 72 A CA 2.509 54.169 52.037 -0.628 0.000 0.692 72 A CB -0.852 17.702 19.000 -0.744 0.000 0.799 72 A HN -0.405 7.250 8.150 -0.565 0.156 0.458 73 E N -2.290 117.565 120.200 -0.574 0.000 2.209 73 E HA -0.404 4.272 4.350 0.291 -0.151 0.196 73 E C 1.721 178.296 176.600 -0.041 0.000 0.993 73 E CA 3.034 59.410 56.400 -0.040 0.000 0.819 73 E CB -0.370 29.376 29.700 0.077 0.000 0.745 73 E HN 0.381 8.143 8.360 -0.773 0.134 0.477 74 K N -2.428 117.898 120.400 -0.123 0.000 2.103 74 K HA -0.213 4.087 4.320 -0.033 0.000 0.204 74 K C 2.276 178.805 176.600 -0.118 0.000 1.052 74 K CA 1.828 58.063 56.287 -0.088 0.000 0.945 74 K CB -0.238 32.206 32.500 -0.095 0.000 0.722 74 K HN -0.670 7.347 8.250 -0.179 0.125 0.443 75 V N -1.427 118.324 119.914 -0.271 0.000 2.453 75 V HA -0.439 3.528 4.120 -0.256 0.000 0.247 75 V C 1.739 177.523 176.094 -0.517 0.000 1.048 75 V CA 3.920 65.945 62.300 -0.459 0.000 1.049 75 V CB -0.082 31.213 31.823 -0.879 0.000 0.672 75 V HN -0.553 7.334 8.190 -0.317 0.112 0.457 76 E N -0.584 119.385 120.200 -0.385 0.000 2.072 76 E HA -0.313 3.930 4.350 -0.179 0.000 0.191 76 E C 1.950 178.563 176.600 0.023 0.000 0.985 76 E CA 3.044 59.365 56.400 -0.133 0.000 0.801 76 E CB -0.930 28.826 29.700 0.093 0.000 0.750 76 E HN -0.047 8.122 8.360 -0.320 0.000 0.452 77 A N -0.851 122.006 122.820 0.062 0.000 1.972 77 A HA -0.289 4.089 4.320 0.097 0.000 0.219 77 A C 1.331 178.991 177.584 0.127 0.000 1.169 77 A CA 2.569 54.666 52.037 0.099 0.000 0.635 77 A CB -0.569 18.491 19.000 0.101 0.000 0.810 77 A HN -0.574 7.603 8.150 0.045 0.000 0.446 78 Y N -0.255 120.049 120.300 0.007 0.000 2.314 78 Y HA -0.148 4.633 4.550 0.060 -0.194 0.293 78 Y C 1.567 177.551 175.900 0.141 0.000 1.129 78 Y CA 2.343 60.481 58.100 0.064 0.000 1.201 78 Y CB 0.621 39.121 38.460 0.068 0.000 0.999 78 Y HN -0.778 7.504 8.280 0.188 0.110 0.541 79 L N -0.353 120.958 121.223 0.147 0.000 2.056 79 L HA -0.308 4.147 4.340 0.191 0.000 0.207 79 L C 1.646 178.541 176.870 0.041 0.000 1.078 79 L CA 2.665 57.584 54.840 0.133 0.000 0.749 79 L CB -0.546 41.644 42.059 0.218 0.000 0.901 79 L HN -0.645 7.568 8.230 0.137 0.099 0.433 80 V N -2.557 117.377 119.914 0.035 0.000 2.343 80 V HA -0.482 3.644 4.120 0.010 0.000 0.247 80 V C 1.134 177.222 176.094 -0.011 0.000 1.051 80 V CA 3.708 66.016 62.300 0.014 0.000 1.036 80 V CB -0.052 31.787 31.823 0.026 0.000 0.654 80 V HN -0.319 7.905 8.190 0.057 0.000 0.451 81 E N -2.945 117.235 120.200 -0.032 0.000 2.150 81 E HA -0.201 4.132 4.350 -0.028 0.000 0.193 81 E C 1.427 177.975 176.600 -0.086 0.000 0.985 81 E CA 1.968 58.334 56.400 -0.056 0.000 0.814 81 E CB -0.278 29.386 29.700 -0.060 0.000 0.752 81 E HN -0.571 7.774 8.360 -0.024 0.000 0.466 82 K N -1.986 118.340 120.400 -0.123 0.000 2.167 82 K HA -0.110 4.140 4.320 -0.117 0.000 0.203 82 K C 0.431 177.010 176.600 -0.036 0.000 1.052 82 K CA 0.986 57.211 56.287 -0.103 0.000 0.956 82 K CB 0.690 33.125 32.500 -0.109 0.000 0.735 82 K HN -0.723 7.337 8.250 -0.136 0.108 0.451 83 Q N -5.730 114.061 119.800 -0.014 0.000 2.452 83 Q HA -0.334 4.008 4.340 0.004 0.000 0.248 83 Q C -1.301 174.708 176.000 0.014 0.000 0.874 83 Q CA 1.684 57.488 55.803 0.001 0.000 1.208 83 Q CB -1.913 26.823 28.738 -0.003 0.000 1.569 83 Q HN -0.262 7.997 8.270 -0.017 0.000 0.579 84 D N -1.263 119.161 120.400 0.041 0.000 2.473 84 D HA 0.369 5.030 4.640 0.035 0.000 0.253 84 D C -1.155 175.241 176.300 0.161 0.000 1.233 84 D CA -2.887 51.151 54.000 0.064 0.000 0.908 84 D CB 1.915 42.739 40.800 0.040 0.000 1.170 84 D HN -0.707 7.670 8.370 0.053 0.025 0.558 85 P HA 0.023 4.467 4.420 0.040 0.000 0.237 85 P C -0.987 176.487 177.300 0.290 0.000 1.178 85 P CA 1.116 64.282 63.100 0.111 0.000 0.766 85 P CB 0.597 32.275 31.700 -0.036 0.000 0.876 86 T N -3.230 111.443 114.554 0.198 0.000 2.975 86 T HA 0.009 4.474 4.350 0.191 0.000 0.257 86 T C -1.085 173.637 174.700 0.037 0.000 1.003 86 T CA -0.494 61.686 62.100 0.133 0.000 0.932 86 T CB 0.787 69.686 68.868 0.053 0.000 1.087 86 T HN -0.722 7.743 8.240 0.136 -0.143 0.512 87 D N 3.193 123.603 120.400 0.016 0.000 2.339 87 D HA 0.029 4.601 4.640 -0.113 0.000 0.241 87 D C -1.278 174.818 176.300 -0.340 0.000 1.183 87 D CA 0.838 54.772 54.000 -0.110 0.000 0.859 87 D CB 0.447 41.210 40.800 -0.062 0.000 1.067 87 D HN -0.566 8.001 8.370 0.104 -0.135 0.484 88 I N 2.741 123.052 120.570 -0.433 0.000 2.793 88 I HA 0.114 3.976 4.170 -0.513 0.000 0.295 88 I C -2.577 173.204 176.117 -0.560 0.000 1.610 88 I CA -0.802 60.092 61.300 -0.677 0.000 0.986 88 I CB 3.501 40.679 38.000 -1.370 0.000 1.402 88 I HN -0.171 7.856 8.210 -0.305 0.000 0.500 89 K N 7.308 127.392 120.400 -0.527 0.000 2.426 89 K HA 0.428 4.522 4.320 -0.377 0.000 0.254 89 K C -1.752 174.601 176.600 -0.411 0.000 0.936 89 K CA -1.157 54.894 56.287 -0.393 0.000 0.801 89 K CB 1.807 34.201 32.500 -0.177 0.000 1.139 89 K HN 0.404 8.381 8.250 -0.456 0.000 0.424 90 Y N 2.104 122.396 120.300 -0.014 0.000 2.420 90 Y HA 0.314 4.968 4.550 0.022 -0.091 0.334 90 Y C 0.592 176.504 175.900 0.020 0.000 1.094 90 Y CA -1.949 56.161 58.100 0.016 0.000 1.126 90 Y CB 2.233 40.712 38.460 0.033 0.000 1.217 90 Y HN 0.325 8.481 8.280 -0.207 0.000 0.462 91 K N 3.223 123.744 120.400 0.202 0.000 2.679 91 K HA 0.306 4.691 4.320 0.109 0.000 0.188 91 K C -1.421 175.256 176.600 0.129 0.000 1.055 91 K CA -0.608 55.755 56.287 0.126 0.000 1.006 91 K CB -0.379 32.168 32.500 0.078 0.000 1.317 91 K HN 0.447 8.840 8.250 0.238 0.000 0.584 92 D N 0.694 121.159 120.400 0.109 0.000 2.970 92 D HA 0.099 4.791 4.640 0.086 0.000 0.344 92 D C -0.392 175.923 176.300 0.025 0.000 1.365 92 D CA -0.346 53.698 54.000 0.073 0.000 0.910 92 D CB 1.858 42.694 40.800 0.061 0.000 1.445 92 D HN -0.269 8.170 8.370 0.114 0.000 0.532 93 N N -0.558 118.135 118.700 -0.011 0.000 2.230 93 N HA 0.094 4.829 4.740 -0.008 0.000 0.202 93 N C -1.238 174.232 175.510 -0.068 0.000 1.119 93 N CA 0.591 53.626 53.050 -0.025 0.000 0.851 93 N CB 0.648 39.126 38.487 -0.016 0.000 0.990 93 N HN 0.188 8.560 8.380 -0.013 0.000 0.497 94 D N -1.515 118.808 120.400 -0.127 0.000 3.081 94 D HA 0.142 4.702 4.640 -0.134 0.000 0.243 94 D C -0.210 175.942 176.300 -0.247 0.000 1.388 94 D CA 0.278 54.166 54.000 -0.186 0.000 1.245 94 D CB 2.301 42.940 40.800 -0.268 0.000 1.319 94 D HN -0.590 7.745 8.370 -0.129 -0.042 0.377 95 G N 0.412 109.018 108.800 -0.323 0.000 3.669 95 G HA2 -0.001 3.672 3.960 -0.479 0.000 0.230 95 G HA3 -0.001 3.496 3.960 -0.772 0.000 0.230 95 G C -2.620 172.091 174.900 -0.316 0.000 2.671 95 G CA -0.019 44.758 45.100 -0.539 0.000 0.975 95 G HN -0.616 7.480 8.290 -0.323 0.000 0.448 96 H N -0.241 118.820 119.070 -0.016 0.000 2.580 96 H HA 0.117 4.710 4.556 0.061 0.000 0.322 96 H C -1.497 173.947 175.328 0.193 0.000 1.082 96 H CA -0.530 55.562 56.048 0.073 0.000 1.383 96 H CB 2.144 31.930 29.762 0.040 0.000 1.450 96 H HN -0.076 8.191 8.280 -0.021 0.000 0.505 97 T N 1.703 116.461 114.554 0.339 0.000 2.841 97 T HA 0.230 4.698 4.350 0.197 0.000 0.283 97 T C -0.765 173.966 174.700 0.051 0.000 1.000 97 T CA -1.585 60.643 62.100 0.213 0.000 0.977 97 T CB 1.935 70.934 68.868 0.218 0.000 0.979 97 T HN 0.239 8.667 8.240 0.312 0.000 0.446 98 D N 8.120 128.522 120.400 0.003 0.000 2.369 98 D HA 0.010 4.619 4.640 -0.052 0.000 0.211 98 D C 0.558 176.806 176.300 -0.087 0.000 1.077 98 D CA 0.503 54.478 54.000 -0.042 0.000 0.842 98 D CB 0.211 40.998 40.800 -0.022 0.000 0.947 98 D HN 0.552 8.932 8.370 0.017 0.000 0.509 99 A N -0.622 122.122 122.820 -0.125 0.000 2.067 99 A HA -0.142 4.128 4.320 -0.083 0.000 0.217 99 A C 1.452 178.776 177.584 -0.433 0.000 1.156 99 A CA 2.643 54.576 52.037 -0.173 0.000 0.683 99 A CB -0.166 18.779 19.000 -0.090 0.000 0.808 99 A HN -0.590 7.429 8.150 -0.101 0.070 0.455 100 I N -4.066 116.173 120.570 -0.553 0.000 2.260 100 I HA -0.243 3.354 4.170 -0.956 0.000 0.237 100 I C 0.131 176.094 176.117 -0.257 0.000 1.075 100 I CA 0.958 61.889 61.300 -0.614 0.000 1.376 100 I CB 0.567 38.282 38.000 -0.476 0.000 1.107 100 I HN -0.447 7.511 8.210 -0.381 0.024 0.420 101 S N -2.035 113.564 115.700 -0.168 0.000 3.131 101 S HA -0.211 4.207 4.470 -0.088 0.000 0.767 101 S C -0.343 174.208 174.600 -0.081 0.000 0.744 101 S CA 1.251 59.392 58.200 -0.099 0.000 1.466 101 S CB -0.143 63.013 63.200 -0.075 0.000 1.035 101 S HN 0.201 8.409 8.310 -0.170 0.000 0.730 102 G N 0.628 109.386 108.800 -0.070 0.000 2.545 102 G HA2 -0.238 3.691 3.960 -0.051 0.000 0.195 102 G HA3 -0.238 3.688 3.960 -0.057 0.000 0.195 102 G C -1.998 172.868 174.900 -0.057 0.000 1.009 102 G CA 0.034 45.099 45.100 -0.059 0.000 0.703 102 G HN 0.317 8.564 8.290 -0.071 0.000 0.479 103 A N 1.636 124.422 122.820 -0.056 0.000 2.316 103 A HA 0.393 4.700 4.320 -0.022 0.000 0.324 103 A C -0.621 176.965 177.584 0.003 0.000 1.375 103 A CA -0.982 51.041 52.037 -0.022 0.000 0.882 103 A CB 0.249 19.237 19.000 -0.020 0.000 1.152 103 A HN -0.238 7.804 8.150 -0.070 0.065 0.512 104 T N 3.089 117.638 114.554 -0.009 0.000 3.122 104 T HA 0.088 4.367 4.350 -0.119 0.000 0.250 104 T C -0.691 174.054 174.700 0.075 0.000 1.067 104 T CA -0.234 61.834 62.100 -0.053 0.000 0.966 104 T CB 0.484 69.292 68.868 -0.099 0.000 1.002 104 T HN 0.204 8.437 8.240 -0.013 0.000 0.542 105 I N 1.477 122.130 120.570 0.137 0.000 2.532 105 I HA -0.019 4.259 4.170 0.180 0.000 0.292 105 I C -1.155 175.108 176.117 0.243 0.000 1.014 105 I CA -1.655 59.746 61.300 0.170 0.000 1.340 105 I CB 1.807 39.861 38.000 0.091 0.000 1.422 105 I HN -0.634 7.571 8.210 0.103 0.067 0.528 106 K N 5.607 126.068 120.400 0.101 0.000 2.419 106 K HA -0.135 4.343 4.320 0.063 -0.120 0.282 106 K C 0.377 177.084 176.600 0.179 0.000 1.056 106 K CA 0.304 56.592 56.287 0.001 0.000 1.035 106 K CB -0.899 31.456 32.500 -0.242 0.000 0.921 106 K HN 0.018 8.276 8.250 0.013 0.000 0.472 107 V N 5.125 125.188 119.914 0.247 0.000 3.623 107 V HA -0.231 4.378 4.120 0.816 0.000 0.271 107 V C 0.499 176.872 176.094 0.464 0.000 1.248 107 V CA 1.378 63.986 62.300 0.513 0.000 1.156 107 V CB -0.433 31.702 31.823 0.520 0.000 0.870 107 V HN 0.377 8.654 8.190 0.145 0.000 0.453 108 K N 0.664 121.008 120.400 -0.094 0.000 2.103 108 K HA -0.369 3.760 4.320 -0.317 0.000 0.207 108 K C 1.576 178.315 176.600 0.232 0.000 1.048 108 K CA 3.270 59.436 56.287 -0.202 0.000 0.930 108 K CB -0.384 31.866 32.500 -0.416 0.000 0.716 108 K HN -0.368 7.657 8.250 -0.235 0.084 0.444 109 K N -2.005 118.582 120.400 0.312 0.000 2.097 109 K HA -0.256 4.199 4.320 0.225 0.000 0.206 109 K C 1.734 178.652 176.600 0.530 0.000 1.049 109 K CA 2.448 58.961 56.287 0.376 0.000 0.933 109 K CB -0.618 32.066 32.500 0.306 0.000 0.717 109 K HN -0.354 8.044 8.250 0.267 0.012 0.442 110 F N 0.535 120.809 119.950 0.539 0.000 2.075 110 F HA -0.379 4.196 4.527 0.080 0.000 0.297 110 F C 0.978 176.781 175.800 0.004 0.000 1.113 110 F CA 3.778 61.842 58.000 0.105 0.000 1.218 110 F CB 0.138 38.947 39.000 -0.317 0.000 0.984 110 F HN -0.641 8.158 8.300 0.992 0.096 0.472 111 F N -3.055 117.054 119.950 0.266 0.000 2.367 111 F HA -0.277 4.209 4.527 -0.067 0.000 0.298 111 F C 2.269 178.108 175.800 0.066 0.000 1.094 111 F CA 3.668 61.747 58.000 0.131 0.000 1.409 111 F CB -0.066 39.114 39.000 0.299 0.000 1.064 111 F HN -0.601 8.184 8.300 0.808 0.000 0.528 112 D N 0.639 121.199 120.400 0.267 0.000 2.092 112 D HA -0.267 4.465 4.640 0.152 0.000 0.193 112 D C 2.317 178.644 176.300 0.044 0.000 0.994 112 D CA 3.939 58.029 54.000 0.149 0.000 0.828 112 D CB 0.425 41.310 40.800 0.141 0.000 0.963 112 D HN -0.553 8.007 8.370 0.351 0.021 0.450 113 L N -2.177 119.050 121.223 0.007 0.000 2.313 113 L HA -0.043 4.267 4.340 -0.050 0.000 0.214 113 L C 2.089 178.870 176.870 -0.147 0.000 1.119 113 L CA 0.851 55.656 54.840 -0.058 0.000 0.809 113 L CB -1.228 40.824 42.059 -0.012 0.000 0.933 113 L HN -0.430 7.832 8.230 0.053 0.000 0.449 114 A N -0.574 122.096 122.820 -0.249 0.000 1.969 114 A HA -0.318 3.823 4.320 -0.299 0.000 0.218 114 A C 1.885 179.378 177.584 -0.152 0.000 1.169 114 A CA 2.959 54.817 52.037 -0.299 0.000 0.635 114 A CB -0.711 17.974 19.000 -0.524 0.000 0.810 114 A HN -0.047 7.933 8.150 -0.284 0.000 0.445 115 Q N -2.561 117.191 119.800 -0.080 0.000 2.123 115 Q HA -0.327 3.980 4.340 -0.056 0.000 0.199 115 Q C 1.928 177.884 176.000 -0.075 0.000 0.966 115 Q CA 2.714 58.486 55.803 -0.050 0.000 0.845 115 Q CB 0.029 28.767 28.738 -0.000 0.000 0.907 115 Q HN -0.517 7.701 8.270 -0.056 0.018 0.439 116 K N -2.696 117.658 120.400 -0.076 0.000 2.296 116 K HA -0.148 4.126 4.320 -0.077 0.000 0.200 116 K C 2.449 178.985 176.600 -0.107 0.000 1.048 116 K CA 2.035 58.270 56.287 -0.086 0.000 0.966 116 K CB -0.093 32.357 32.500 -0.083 0.000 0.754 116 K HN -0.753 7.367 8.250 -0.071 0.087 0.466 117 A N -0.065 122.689 122.820 -0.111 0.000 1.873 117 A HA -0.123 4.160 4.320 -0.061 0.000 0.215 117 A C 0.863 178.365 177.584 -0.137 0.000 1.186 117 A CA 2.450 54.441 52.037 -0.076 0.000 0.616 117 A CB 0.020 18.996 19.000 -0.041 0.000 0.823 117 A HN -0.459 7.489 8.150 -0.117 0.131 0.442 118 L N -3.634 117.453 121.223 -0.227 0.000 2.737 118 L HA -0.034 3.834 4.340 -0.787 0.000 0.236 118 L C 0.431 177.124 176.870 -0.295 0.000 1.219 118 L CA 0.152 54.733 54.840 -0.432 0.000 1.021 118 L CB -1.185 40.654 42.059 -0.367 0.000 1.291 118 L HN -0.559 7.569 8.230 -0.169 0.000 0.470 119 K N -1.441 118.842 120.400 -0.194 0.000 2.155 119 K HA -0.213 4.037 4.320 -0.118 0.000 0.203 119 K C 0.471 176.997 176.600 -0.123 0.000 1.052 119 K CA 2.457 58.666 56.287 -0.130 0.000 0.948 119 K CB 0.005 32.451 32.500 -0.090 0.000 0.728 119 K HN -0.428 7.626 8.250 -0.172 0.093 0.448 120 D N -1.691 118.627 120.400 -0.136 0.000 2.324 120 D HA -0.010 4.587 4.640 -0.072 0.000 0.212 120 D C 0.310 176.533 176.300 -0.128 0.000 0.984 120 D CA 0.622 54.565 54.000 -0.095 0.000 0.885 120 D CB 1.185 41.961 40.800 -0.042 0.000 0.996 120 D HN -0.207 8.070 8.370 -0.155 0.000 0.505 121 A N -2.179 120.468 122.820 -0.287 0.000 2.829 121 A HA -0.512 3.176 4.320 -1.053 0.000 0.267 121 A C -1.291 176.301 177.584 0.014 0.000 1.370 121 A CA 1.743 53.543 52.037 -0.395 0.000 0.900 121 A CB -1.222 17.629 19.000 -0.249 0.000 1.044 121 A HN 0.515 8.442 8.150 -0.372 0.000 0.691 122 E N -4.801 115.460 120.200 0.102 0.000 2.759 122 E HA 0.049 4.527 4.350 0.213 0.000 0.220 122 E C -0.980 175.739 176.600 0.199 0.000 0.974 122 E CA -0.818 55.683 56.400 0.169 0.000 1.148 122 E CB 0.651 30.395 29.700 0.074 0.000 1.059 122 E HN 0.202 8.503 8.360 0.020 0.070 0.493 123 K N -0.226 120.363 120.400 0.314 0.000 2.270 123 K HA 0.005 4.414 4.320 0.150 0.000 0.276 123 K C -1.887 174.810 176.600 0.161 0.000 1.023 123 K CA 0.055 56.492 56.287 0.251 0.000 0.955 123 K CB 1.014 33.686 32.500 0.286 0.000 0.975 123 K HN -0.223 8.209 8.250 0.408 0.062 0.471 124 L N 3.506 124.773 121.223 0.073 0.000 2.504 124 L HA 0.381 4.816 4.340 -0.089 -0.148 0.265 124 L C -1.229 175.639 176.870 -0.003 0.000 0.975 124 L CA -1.007 53.827 54.840 -0.010 0.000 0.864 124 L CB 0.862 42.921 42.059 0.000 0.000 1.212 124 L HN 0.160 8.443 8.230 0.090 0.000 0.416 125 E N 4.783 124.951 120.200 -0.054 0.000 3.032 125 E HA 0.278 4.613 4.350 -0.026 0.000 0.229 125 E C -1.476 175.063 176.600 -0.101 0.000 0.857 125 E CA -2.294 54.062 56.400 -0.074 0.000 1.257 125 E CB 0.672 30.297 29.700 -0.124 0.000 1.676 125 E HN -0.442 7.849 8.360 -0.116 0.000 0.480 126 H N 1.819 120.717 119.070 -0.285 0.000 3.017 126 H HA -0.145 4.303 4.556 -0.180 0.000 0.276 126 H C -0.736 174.302 175.328 -0.483 0.000 1.062 126 H CA -0.188 55.680 56.048 -0.300 0.000 1.486 126 H CB -0.044 29.555 29.762 -0.271 0.000 1.507 126 H HN 0.111 8.294 8.280 -0.161 0.000 0.508 127 H N 8.166 126.895 119.070 -0.568 0.000 2.929 127 H HA -0.094 4.131 4.556 -0.553 0.000 0.317 127 H C -0.888 173.948 175.328 -0.818 0.000 1.031 127 H CA 0.592 56.279 56.048 -0.603 0.000 1.466 127 H CB 0.136 29.667 29.762 -0.384 0.000 1.482 127 H HN 0.129 8.324 8.280 -0.141 0.000 0.561 128 H N 5.965 124.751 119.070 -0.473 0.000 2.580 128 H HA 0.182 4.465 4.556 -0.455 0.000 0.324 128 H C -1.009 174.086 175.328 -0.388 0.000 1.436 128 H CA -0.833 54.981 56.048 -0.391 0.000 1.464 128 H CB 2.483 32.087 29.762 -0.262 0.000 1.752 128 H HN 0.036 7.901 8.280 -0.692 0.000 0.726 129 H N -1.687 117.483 119.070 0.166 0.000 2.439 129 H HA 0.271 4.926 4.556 0.165 0.000 0.228 129 H C -1.414 173.980 175.328 0.109 0.000 1.423 129 H CA -0.664 55.461 56.048 0.129 0.000 1.386 129 H CB -0.344 29.463 29.762 0.075 0.000 1.641 129 H HN 0.212 8.590 8.280 0.163 0.000 0.508 130 H N 3.756 122.878 119.070 0.088 0.000 2.548 130 H HA 0.129 4.692 4.556 0.012 0.000 0.331 130 H C -1.823 173.566 175.328 0.103 0.000 1.093 130 H CA 0.509 56.576 56.048 0.031 0.000 1.367 130 H CB 1.034 30.760 29.762 -0.060 0.000 1.455 130 H HN -0.566 8.028 8.280 0.233 -0.174 0.519 131 H N 0.000 118.867 119.070 -0.338 0.000 2.539 131 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 131 H CA 0.000 55.952 56.048 -0.159 0.000 1.023 131 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 131 H HN 0.000 7.995 8.280 -0.475 0.000 0.496