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 2kf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGHTDNEIT IAAPMELVWT MTNDIEKWPG LFSEYASVEV LGRDDDKVTF DATA SEQUENCE RLTMHPDADG KVWSWVSERV ADPVTRTVRA QRVETGPFQY MNIVWEYAET DATA SEQUENCE AEGTVMRWTQ DFAMKPDAPV DDAWMTDNIN RNSRTQMALI RDRIEQAAGE DATA SEQUENCE RRTASVLADL EHHHHHH 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 4.503 4.480 0.039 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 A N -1.135 121.636 122.820 -0.082 0.000 2.521 2 A HA 0.232 4.583 4.320 -0.234 -0.171 0.298 2 A C -1.397 175.986 177.584 -0.334 0.000 1.044 2 A CA 0.341 52.257 52.037 -0.200 0.000 0.911 2 A CB 2.196 21.120 19.000 -0.128 0.000 1.376 2 A HN -0.955 7.155 8.150 -0.066 0.000 0.392 3 G N 2.041 110.387 108.800 -0.756 0.000 2.544 3 G HA2 0.391 4.155 3.960 -0.327 0.000 0.313 3 G HA3 0.391 3.807 3.960 -0.907 0.000 0.313 3 G C -1.992 172.453 174.900 -0.759 0.000 1.316 3 G CA -0.534 44.119 45.100 -0.745 0.000 0.944 3 G HN 0.828 8.374 8.290 -1.061 0.107 0.489 4 H N 5.633 124.581 119.070 -0.204 0.000 2.724 4 H HA 0.340 5.009 4.556 -0.033 -0.134 0.278 4 H C -0.116 175.251 175.328 0.065 0.000 1.159 4 H CA -0.674 55.347 56.048 -0.045 0.000 1.254 4 H CB -0.186 29.569 29.762 -0.012 0.000 1.412 4 H HN 0.397 8.670 8.280 -0.011 0.000 0.488 5 T N 7.993 122.700 114.554 0.255 0.000 2.733 5 T HA 0.028 4.516 4.350 0.231 0.000 0.294 5 T C -1.407 173.448 174.700 0.260 0.000 0.956 5 T CA 0.115 62.386 62.100 0.285 0.000 0.987 5 T CB 0.717 69.821 68.868 0.393 0.000 0.920 5 T HN -0.004 8.390 8.240 0.256 0.000 0.470 6 D N 8.085 128.608 120.400 0.205 0.000 2.458 6 D HA 0.374 5.305 4.640 0.227 -0.154 0.258 6 D C -1.489 174.911 176.300 0.166 0.000 1.134 6 D CA -0.220 53.894 54.000 0.190 0.000 0.915 6 D CB 0.913 41.801 40.800 0.146 0.000 1.028 6 D HN 0.421 8.896 8.370 0.176 0.000 0.508 7 N N 3.665 122.483 118.700 0.197 0.000 2.426 7 N HA 0.191 4.989 4.740 0.098 0.000 0.257 7 N C -1.201 174.390 175.510 0.135 0.000 1.002 7 N CA -0.040 53.090 53.050 0.132 0.000 0.942 7 N CB 1.781 40.321 38.487 0.087 0.000 1.112 7 N HN 0.012 8.550 8.380 0.263 0.000 0.499 8 E N 4.134 124.390 120.200 0.093 0.000 2.195 8 E HA 0.790 5.440 4.350 0.139 -0.217 0.271 8 E C -1.244 175.383 176.600 0.045 0.000 0.923 8 E CA -1.440 55.017 56.400 0.096 0.000 0.790 8 E CB 2.883 32.641 29.700 0.096 0.000 1.155 8 E HN 0.318 8.721 8.360 0.073 0.000 0.402 9 I N 3.840 124.436 120.570 0.043 0.000 2.656 9 I HA 0.379 4.550 4.170 0.002 0.000 0.292 9 I C -2.156 173.980 176.117 0.032 0.000 1.144 9 I CA -1.318 59.986 61.300 0.006 0.000 1.038 9 I CB 3.998 41.963 38.000 -0.058 0.000 1.244 9 I HN 0.870 9.025 8.210 0.083 0.105 0.420 10 T N 9.420 123.986 114.554 0.021 0.000 2.817 10 T HA 0.083 4.465 4.350 0.054 0.000 0.293 10 T C -1.022 173.688 174.700 0.017 0.000 0.964 10 T CA 0.712 62.831 62.100 0.031 0.000 1.085 10 T CB 0.140 69.023 68.868 0.024 0.000 0.921 10 T HN 0.327 8.571 8.240 0.007 0.000 0.502 11 I N 4.937 125.526 120.570 0.031 0.000 2.569 11 I HA 0.194 4.363 4.170 -0.002 0.000 0.296 11 I C -1.706 174.421 176.117 0.017 0.000 1.028 11 I CA -1.524 59.784 61.300 0.014 0.000 1.082 11 I CB 3.537 41.546 38.000 0.016 0.000 1.264 11 I HN 0.480 8.610 8.210 0.051 0.110 0.429 12 A N 3.335 126.159 122.820 0.006 0.000 2.411 12 A HA 0.222 4.550 4.320 0.014 0.000 0.251 12 A C -1.098 176.490 177.584 0.006 0.000 1.317 12 A CA -0.299 51.743 52.037 0.007 0.000 0.904 12 A CB 0.302 19.303 19.000 0.002 0.000 0.993 12 A HN 0.087 8.490 8.150 -0.003 -0.254 0.504 13 A N -0.192 122.631 122.820 0.005 0.000 2.306 13 A HA 0.247 4.569 4.320 0.002 0.000 0.314 13 A C -2.656 174.932 177.584 0.007 0.000 1.164 13 A CA -2.936 49.102 52.037 0.002 0.000 0.822 13 A CB 0.195 19.191 19.000 -0.006 0.000 1.130 13 A HN -0.413 7.634 8.150 0.007 0.108 0.496 14 P HA 0.081 4.511 4.420 0.016 0.000 0.269 14 P C 0.800 178.107 177.300 0.012 0.000 1.209 14 P CA -0.313 62.794 63.100 0.013 0.000 0.776 14 P CB 1.080 32.788 31.700 0.013 0.000 0.876 15 M N 2.249 121.859 119.600 0.017 0.000 2.108 15 M HA -0.453 4.031 4.480 0.007 0.000 0.257 15 M C 2.245 178.572 176.300 0.045 0.000 1.071 15 M CA 4.133 59.446 55.300 0.022 0.000 1.093 15 M CB -0.790 31.823 32.600 0.021 0.000 1.345 15 M HN 0.545 8.846 8.290 0.019 0.000 0.403 16 E N -1.237 118.984 120.200 0.035 0.000 2.049 16 E HA -0.395 3.991 4.350 0.060 0.000 0.198 16 E C 2.421 179.077 176.600 0.093 0.000 1.007 16 E CA 2.776 59.211 56.400 0.057 0.000 0.809 16 E CB -0.637 29.082 29.700 0.032 0.000 0.749 16 E HN -0.038 8.319 8.360 0.019 0.015 0.450 17 L N -1.097 120.159 121.223 0.055 0.000 2.109 17 L HA -0.207 4.172 4.340 0.065 0.000 0.207 17 L C 1.988 178.881 176.870 0.038 0.000 1.086 17 L CA 2.760 57.629 54.840 0.049 0.000 0.760 17 L CB -0.182 41.893 42.059 0.028 0.000 0.910 17 L HN -0.624 7.628 8.230 0.036 0.000 0.437 18 V N -0.202 119.710 119.914 -0.003 0.000 2.287 18 V HA -0.557 3.514 4.120 -0.082 0.000 0.248 18 V C 1.566 177.592 176.094 -0.112 0.000 1.053 18 V CA 5.745 67.983 62.300 -0.103 0.000 1.027 18 V CB -0.426 31.264 31.823 -0.221 0.000 0.646 18 V HN -0.090 8.099 8.190 -0.000 0.000 0.447 19 W N -0.289 120.886 121.300 -0.209 0.000 2.378 19 W HA -0.227 4.360 4.660 -0.121 0.000 0.313 19 W C 2.246 178.788 176.519 0.039 0.000 1.197 19 W CA 3.184 60.476 57.345 -0.088 0.000 1.304 19 W CB 0.394 29.839 29.460 -0.025 0.000 1.148 19 W HN 0.482 8.650 8.180 0.155 0.105 0.494 20 T N 0.545 115.256 114.554 0.263 0.000 2.867 20 T HA -0.400 4.083 4.350 0.222 0.000 0.268 20 T C 2.330 177.098 174.700 0.113 0.000 1.057 20 T CA 3.941 66.152 62.100 0.186 0.000 1.136 20 T CB -0.164 68.799 68.868 0.158 0.000 0.874 20 T HN -0.124 8.281 8.240 0.275 0.000 0.466 21 M N 0.355 120.013 119.600 0.096 0.000 2.132 21 M HA -0.173 4.371 4.480 0.106 0.000 0.263 21 M C 1.425 177.836 176.300 0.185 0.000 1.065 21 M CA 2.734 58.099 55.300 0.108 0.000 1.122 21 M CB -0.050 32.594 32.600 0.073 0.000 1.365 21 M HN 0.084 8.307 8.290 0.085 0.118 0.411 22 T N -3.403 111.250 114.554 0.165 0.000 3.035 22 T HA -0.205 4.419 4.350 0.457 0.000 0.268 22 T C 1.752 176.692 174.700 0.400 0.000 1.109 22 T CA 3.107 65.402 62.100 0.325 0.000 1.119 22 T CB -0.604 68.408 68.868 0.240 0.000 0.900 22 T HN -0.492 7.794 8.240 0.077 0.000 0.503 23 N N 0.596 119.381 118.700 0.143 0.000 2.416 23 N HA -0.057 4.731 4.740 0.080 0.000 0.177 23 N C -0.360 175.153 175.510 0.005 0.000 1.036 23 N CA 2.627 55.712 53.050 0.059 0.000 0.901 23 N CB 0.444 38.932 38.487 0.003 0.000 0.976 23 N HN -0.530 7.761 8.380 0.080 0.137 0.444 24 D N 0.430 120.851 120.400 0.035 0.000 2.517 24 D HA 0.115 4.698 4.640 -0.095 0.000 0.220 24 D C 0.643 176.796 176.300 -0.245 0.000 1.158 24 D CA -1.327 52.639 54.000 -0.058 0.000 0.992 24 D CB -1.013 39.797 40.800 0.017 0.000 1.058 24 D HN -0.616 7.674 8.370 0.112 0.147 0.516 25 I N -0.782 119.412 120.570 -0.627 0.000 2.916 25 I HA -0.177 2.202 4.170 -2.986 0.000 0.267 25 I C 1.294 176.896 176.117 -0.859 0.000 1.263 25 I CA 2.210 62.581 61.300 -1.549 0.000 1.471 25 I CB -0.269 36.708 38.000 -1.706 0.000 1.089 25 I HN -0.490 7.416 8.210 -0.466 0.024 0.468 26 E N -0.396 119.563 120.200 -0.402 0.000 2.347 26 E HA -0.114 4.102 4.350 -0.224 0.000 0.196 26 E C 0.605 177.162 176.600 -0.071 0.000 1.008 26 E CA 1.793 58.072 56.400 -0.202 0.000 0.852 26 E CB -0.165 29.458 29.700 -0.127 0.000 0.783 26 E HN -0.544 7.679 8.360 -0.335 -0.064 0.505 27 K N -2.997 117.397 120.400 -0.010 0.000 2.358 27 K HA 0.164 4.532 4.320 0.080 0.000 0.197 27 K C 1.641 178.403 176.600 0.270 0.000 1.025 27 K CA -0.284 56.070 56.287 0.111 0.000 1.104 27 K CB 0.198 32.762 32.500 0.106 0.000 0.855 27 K HN -0.639 7.517 8.250 -0.072 0.051 0.531 28 W N 1.347 122.662 121.300 0.025 0.000 2.338 28 W HA -0.119 4.616 4.660 0.126 0.000 0.304 28 W C -1.293 175.323 176.519 0.162 0.000 1.212 28 W CA 4.097 61.501 57.345 0.098 0.000 1.264 28 W CB -3.247 26.239 29.460 0.042 0.000 1.142 28 W HN -0.409 7.705 8.180 0.198 0.185 0.512 29 P HA -0.033 4.720 4.420 0.312 -0.146 0.223 29 P C 0.344 177.752 177.300 0.180 0.000 1.144 29 P CA 1.818 65.070 63.100 0.254 0.000 0.783 29 P CB -0.435 31.366 31.700 0.167 0.000 0.771 30 G N -5.021 103.873 108.800 0.158 0.000 2.880 30 G HA2 0.022 4.027 3.960 0.076 0.000 0.209 30 G HA3 0.022 4.032 3.960 0.084 0.000 0.209 30 G C -0.070 174.869 174.900 0.065 0.000 1.157 30 G CA 0.598 45.755 45.100 0.095 0.000 0.779 30 G HN -0.197 8.022 8.290 0.191 0.185 0.539 31 L N -0.953 120.323 121.223 0.088 0.000 2.624 31 L HA 0.129 4.431 4.340 -0.063 0.000 0.222 31 L C -0.823 175.990 176.870 -0.094 0.000 1.046 31 L CA 0.975 55.798 54.840 -0.028 0.000 0.872 31 L CB 1.402 43.425 42.059 -0.061 0.000 1.190 31 L HN -0.251 7.896 8.230 0.173 0.187 0.487 32 F N 0.936 120.907 119.950 0.035 0.000 2.361 32 F HA 0.179 4.670 4.527 -0.060 0.000 0.364 32 F C -0.076 175.725 175.800 0.002 0.000 1.120 32 F CA -0.651 57.355 58.000 0.010 0.000 1.102 32 F CB 1.198 40.277 39.000 0.131 0.000 1.183 32 F HN 0.570 8.940 8.300 0.307 0.114 0.476 33 S N 4.687 120.482 115.700 0.159 0.000 2.562 33 S HA -0.102 4.434 4.470 0.110 0.000 0.221 33 S C 0.350 174.991 174.600 0.069 0.000 0.975 33 S CA 1.896 60.153 58.200 0.096 0.000 0.918 33 S CB 0.266 63.485 63.200 0.032 0.000 0.772 33 S HN 0.430 8.783 8.310 0.072 0.000 0.531 34 E N 0.013 120.199 120.200 -0.023 0.000 2.285 34 E HA -0.096 4.192 4.350 -0.103 0.000 0.194 34 E C -0.451 175.895 176.600 -0.423 0.000 0.997 34 E CA 1.041 57.256 56.400 -0.308 0.000 0.845 34 E CB 0.340 29.671 29.700 -0.615 0.000 0.782 34 E HN 0.221 8.590 8.360 0.150 0.081 0.491 35 Y N -4.331 116.039 120.300 0.117 0.000 2.650 35 Y HA 0.005 4.554 4.550 -0.001 0.000 0.331 35 Y C -1.349 174.609 175.900 0.096 0.000 1.082 35 Y CA -0.985 57.144 58.100 0.049 0.000 1.171 35 Y CB 1.770 40.229 38.460 -0.001 0.000 1.326 35 Y HN -0.991 7.196 8.280 -0.080 0.045 0.513 36 A N -1.934 121.025 122.820 0.233 0.000 2.066 36 A HA 0.232 4.658 4.320 0.177 0.000 0.198 36 A C -0.625 177.028 177.584 0.115 0.000 1.405 36 A CA 0.031 52.169 52.037 0.168 0.000 0.973 36 A CB 1.868 20.963 19.000 0.159 0.000 1.026 36 A HN 0.612 8.891 8.150 0.215 0.000 0.474 37 S N -1.483 114.262 115.700 0.075 0.000 2.536 37 S HA 0.280 4.769 4.470 0.030 0.000 0.271 37 S C -1.994 172.572 174.600 -0.056 0.000 1.134 37 S CA -0.807 57.403 58.200 0.016 0.000 0.897 37 S CB 3.793 66.995 63.200 0.003 0.000 1.094 37 S HN 0.133 8.487 8.310 0.073 0.000 0.473 38 V N 5.606 125.466 119.914 -0.090 0.000 2.325 38 V HA 0.279 4.404 4.120 -0.230 -0.143 0.280 38 V C -1.271 174.715 176.094 -0.179 0.000 1.016 38 V CA -0.916 61.261 62.300 -0.205 0.000 0.818 38 V CB 0.862 32.491 31.823 -0.324 0.000 1.019 38 V HN 0.592 8.746 8.190 -0.059 0.000 0.434 39 E N 7.845 127.972 120.200 -0.123 0.000 2.156 39 E HA 0.262 4.561 4.350 -0.085 0.000 0.279 39 E C -1.223 175.347 176.600 -0.050 0.000 0.965 39 E CA -1.607 54.746 56.400 -0.079 0.000 0.789 39 E CB 2.334 32.000 29.700 -0.056 0.000 1.098 39 E HN 0.056 8.345 8.360 -0.117 0.000 0.397 40 V N 6.159 126.037 119.914 -0.060 0.000 2.370 40 V HA -0.198 3.922 4.120 0.001 0.000 0.257 40 V C -0.102 175.973 176.094 -0.031 0.000 1.064 40 V CA 0.378 62.655 62.300 -0.037 0.000 0.975 40 V CB -0.825 30.962 31.823 -0.060 0.000 1.067 40 V HN 0.601 8.747 8.190 -0.073 0.000 0.485 41 L N 8.372 129.579 121.223 -0.028 0.000 2.072 41 L HA -0.125 4.194 4.340 -0.034 0.000 0.205 41 L C 0.611 177.459 176.870 -0.036 0.000 1.079 41 L CA 1.361 56.178 54.840 -0.038 0.000 0.752 41 L CB 0.282 42.310 42.059 -0.052 0.000 0.906 41 L HN 0.176 8.397 8.230 -0.016 0.000 0.436 42 G N -4.739 104.038 108.800 -0.039 0.000 2.579 42 G HA2 0.082 4.026 3.960 -0.028 0.000 0.292 42 G HA3 0.082 4.021 3.960 -0.035 0.000 0.292 42 G C -3.176 171.704 174.900 -0.032 0.000 1.484 42 G CA 0.129 45.209 45.100 -0.034 0.000 0.813 42 G HN -0.721 7.544 8.290 -0.043 0.000 0.515 43 R N 1.088 121.575 120.500 -0.023 0.000 2.371 43 R HA 0.571 5.044 4.340 -0.020 -0.146 0.312 43 R C -1.003 175.291 176.300 -0.010 0.000 0.980 43 R CA -0.783 55.308 56.100 -0.015 0.000 0.867 43 R CB 2.210 32.505 30.300 -0.007 0.000 1.163 43 R HN 0.212 8.471 8.270 -0.020 0.000 0.492 44 D N 9.662 130.054 120.400 -0.014 0.000 3.057 44 D HA 0.105 4.741 4.640 -0.006 0.000 0.246 44 D C -0.251 176.052 176.300 0.005 0.000 1.238 44 D CA -1.218 52.777 54.000 -0.008 0.000 0.949 44 D CB -0.372 40.417 40.800 -0.018 0.000 1.086 44 D HN 0.652 8.923 8.370 -0.023 0.086 0.487 45 D N 0.392 120.801 120.400 0.015 0.000 4.565 45 D HA -0.513 4.148 4.640 0.036 0.000 0.225 45 D C 0.807 177.136 176.300 0.048 0.000 0.678 45 D CA 3.913 57.933 54.000 0.032 0.000 1.701 45 D CB -1.321 39.498 40.800 0.032 0.000 1.028 45 D HN -0.155 8.144 8.370 0.011 0.078 0.400 46 D N 1.372 121.800 120.400 0.047 0.000 2.162 46 D HA -0.084 4.615 4.640 0.099 0.000 0.203 46 D C 0.477 176.798 176.300 0.034 0.000 0.967 46 D CA 2.146 56.184 54.000 0.064 0.000 0.840 46 D CB 0.736 41.573 40.800 0.062 0.000 0.972 46 D HN -0.140 8.234 8.370 0.036 0.017 0.482 47 K N 1.092 121.495 120.400 0.005 0.000 2.284 47 K HA 0.132 4.577 4.320 -0.037 -0.147 0.287 47 K C -1.751 174.832 176.600 -0.030 0.000 1.081 47 K CA -0.130 56.140 56.287 -0.028 0.000 0.910 47 K CB 0.551 33.023 32.500 -0.047 0.000 1.088 47 K HN -0.396 7.776 8.250 0.007 0.082 0.478 48 V N 8.051 127.951 119.914 -0.023 0.000 2.334 48 V HA 0.244 4.355 4.120 -0.014 0.000 0.267 48 V C -1.474 174.583 176.094 -0.063 0.000 1.040 48 V CA -1.929 60.369 62.300 -0.003 0.000 0.866 48 V CB 1.175 33.025 31.823 0.045 0.000 1.019 48 V HN 0.804 8.983 8.190 -0.018 0.000 0.468 49 T N 12.865 127.351 114.554 -0.113 0.000 2.728 49 T HA 0.473 4.714 4.350 -0.447 -0.160 0.296 49 T C -0.552 174.041 174.700 -0.178 0.000 0.940 49 T CA 0.097 62.048 62.100 -0.248 0.000 1.013 49 T CB -0.200 68.563 68.868 -0.176 0.000 0.912 49 T HN 0.515 8.712 8.240 -0.071 0.000 0.484 50 F N 3.812 123.671 119.950 -0.151 0.000 2.611 50 F HA 0.927 5.475 4.527 -0.175 -0.126 0.324 50 F C -2.654 173.027 175.800 -0.197 0.000 1.061 50 F CA -3.280 54.603 58.000 -0.194 0.000 0.954 50 F CB 3.346 42.178 39.000 -0.280 0.000 1.301 50 F HN 0.567 8.195 8.300 -1.120 0.000 0.482 51 R N 0.756 121.297 120.500 0.070 0.000 2.288 51 R HA 0.447 4.874 4.340 -0.129 -0.165 0.326 51 R C -1.220 174.981 176.300 -0.166 0.000 0.959 51 R CA -1.700 54.356 56.100 -0.074 0.000 0.834 51 R CB 2.336 32.588 30.300 -0.080 0.000 1.157 51 R HN 0.800 9.000 8.270 0.072 0.114 0.470 52 L N 9.307 130.271 121.223 -0.433 0.000 2.363 52 L HA 0.285 4.331 4.340 -0.491 0.000 0.286 52 L C -1.205 175.242 176.870 -0.705 0.000 1.106 52 L CA -0.290 54.109 54.840 -0.734 0.000 0.859 52 L CB -0.122 41.163 42.059 -1.290 0.000 1.223 52 L HN 0.853 8.757 8.230 -0.544 0.000 0.446 53 T N 7.635 121.992 114.554 -0.328 0.000 2.767 53 T HA 0.468 4.899 4.350 -0.130 -0.159 0.284 53 T C -0.576 174.109 174.700 -0.025 0.000 0.973 53 T CA 0.471 62.489 62.100 -0.137 0.000 0.996 53 T CB 1.069 69.905 68.868 -0.053 0.000 0.927 53 T HN 0.831 8.915 8.240 -0.259 0.000 0.456 54 M N 5.414 125.043 119.600 0.048 0.000 2.679 54 M HA 0.330 4.935 4.480 0.075 -0.081 0.287 54 M C -0.902 175.416 176.300 0.028 0.000 1.202 54 M CA -0.958 54.362 55.300 0.034 0.000 0.911 54 M CB 2.711 35.301 32.600 -0.017 0.000 1.556 54 M HN 0.900 9.133 8.290 0.092 0.112 0.511 55 H N -1.134 117.993 119.070 0.094 0.000 2.690 55 H HA 0.272 4.873 4.556 0.074 0.000 0.365 55 H C -1.702 173.666 175.328 0.066 0.000 1.142 55 H CA -1.868 54.220 56.048 0.067 0.000 1.417 55 H CB -0.824 28.958 29.762 0.034 0.000 1.446 55 H HN 0.257 8.321 8.280 -0.360 0.000 0.599 56 P HA -0.136 4.529 4.420 0.220 -0.113 0.269 56 P C -0.784 176.607 177.300 0.152 0.000 1.215 56 P CA -0.113 63.099 63.100 0.187 0.000 0.780 56 P CB 0.601 32.396 31.700 0.159 0.000 0.898 57 D N 1.377 121.843 120.400 0.110 0.000 2.425 57 D HA -0.110 4.513 4.640 -0.028 0.000 0.274 57 D C 2.062 178.407 176.300 0.074 0.000 1.242 57 D CA -1.297 52.721 54.000 0.031 0.000 1.060 57 D CB -0.125 40.689 40.800 0.022 0.000 1.112 57 D HN 0.222 8.601 8.370 0.205 0.115 0.561 58 A N -2.552 120.299 122.820 0.051 0.000 2.067 58 A HA -0.201 4.143 4.320 0.039 0.000 0.219 58 A C 0.541 178.163 177.584 0.063 0.000 1.158 58 A CA 2.155 54.221 52.037 0.047 0.000 0.661 58 A CB -0.517 18.503 19.000 0.032 0.000 0.801 58 A HN 0.234 8.403 8.150 0.031 0.000 0.452 59 D N -3.416 117.038 120.400 0.090 0.000 2.349 59 D HA 0.023 4.704 4.640 0.067 0.000 0.214 59 D C 0.321 176.676 176.300 0.092 0.000 1.063 59 D CA 0.089 54.142 54.000 0.088 0.000 0.847 59 D CB 0.888 41.749 40.800 0.102 0.000 0.933 59 D HN -0.241 8.437 8.370 0.113 -0.241 0.513 60 G N -0.086 108.777 108.800 0.106 0.000 2.131 60 G HA2 -0.441 3.580 3.960 0.101 0.000 0.223 60 G HA3 -0.441 3.569 3.960 0.083 0.000 0.223 60 G C -1.329 173.651 174.900 0.134 0.000 0.990 60 G CA -0.057 45.106 45.100 0.104 0.000 0.671 60 G HN -0.366 7.885 8.290 0.111 0.105 0.521 61 K N 1.101 121.615 120.400 0.189 0.000 2.227 61 K HA 0.277 4.694 4.320 0.162 0.000 0.280 61 K C -1.094 175.719 176.600 0.355 0.000 1.041 61 K CA -1.038 55.390 56.287 0.234 0.000 0.905 61 K CB 1.300 33.953 32.500 0.254 0.000 1.068 61 K HN -0.275 8.401 8.250 0.201 -0.305 0.470 62 V N 6.808 126.886 119.914 0.273 0.000 2.498 62 V HA -0.031 4.281 4.120 0.320 0.000 0.279 62 V C -0.756 175.583 176.094 0.409 0.000 1.048 62 V CA 0.149 62.632 62.300 0.305 0.000 0.967 62 V CB 0.744 32.669 31.823 0.171 0.000 0.988 62 V HN 0.254 8.554 8.190 0.182 0.000 0.473 63 W N 7.958 129.306 121.300 0.080 0.000 2.520 63 W HA 0.259 5.003 4.660 0.140 0.000 0.323 63 W C -1.347 175.258 176.519 0.142 0.000 1.062 63 W CA -0.920 56.511 57.345 0.144 0.000 1.215 63 W CB 1.694 31.273 29.460 0.198 0.000 1.340 63 W HN 0.404 8.887 8.180 0.505 0.000 0.516 64 S N -0.127 115.776 115.700 0.338 0.000 2.537 64 S HA 0.826 5.543 4.470 -0.061 -0.283 0.271 64 S C -1.594 173.168 174.600 0.270 0.000 1.148 64 S CA -1.242 57.039 58.200 0.136 0.000 0.868 64 S CB 2.658 65.867 63.200 0.016 0.000 1.115 64 S HN 0.041 8.521 8.310 0.284 0.000 0.461 65 W N -2.168 119.164 121.300 0.052 0.000 3.217 65 W HA 0.433 5.250 4.660 -0.009 -0.163 0.323 65 W C -2.852 173.661 176.519 -0.010 0.000 1.216 65 W CA -1.569 55.784 57.345 0.013 0.000 1.194 65 W CB 1.324 30.797 29.460 0.023 0.000 1.397 65 W HN 0.335 8.185 8.180 -0.550 0.000 0.537 66 V N 2.675 122.657 119.914 0.113 0.000 2.546 66 V HA 0.513 4.747 4.120 -0.135 -0.195 0.284 66 V C -0.429 175.639 176.094 -0.043 0.000 1.050 66 V CA -0.142 62.132 62.300 -0.044 0.000 0.981 66 V CB 0.810 32.598 31.823 -0.058 0.000 0.990 66 V HN 0.627 9.289 8.190 0.166 -0.372 0.474 67 S N 6.246 121.756 115.700 -0.318 0.000 2.549 67 S HA 0.517 4.938 4.470 -0.201 -0.072 0.280 67 S C -1.943 172.207 174.600 -0.751 0.000 1.109 67 S CA -1.056 56.900 58.200 -0.406 0.000 0.905 67 S CB 3.862 66.923 63.200 -0.232 0.000 1.081 67 S HN 0.744 8.750 8.310 -0.507 0.000 0.477 68 E N 2.845 122.765 120.200 -0.467 0.000 2.109 68 E HA 0.291 4.354 4.350 -0.479 0.000 0.278 68 E C -1.769 174.630 176.600 -0.335 0.000 0.954 68 E CA -0.834 55.326 56.400 -0.400 0.000 0.779 68 E CB 2.081 31.642 29.700 -0.231 0.000 1.093 68 E HN 0.621 8.789 8.360 -0.320 0.000 0.401 69 R N 7.244 127.579 120.500 -0.275 0.000 2.239 69 R HA 0.304 4.671 4.340 -0.216 -0.157 0.332 69 R C -1.708 174.533 176.300 -0.099 0.000 0.988 69 R CA -0.919 55.105 56.100 -0.126 0.000 0.859 69 R CB 1.461 31.867 30.300 0.176 0.000 1.148 69 R HN 0.365 8.440 8.270 -0.325 0.000 0.482 70 V N 7.663 127.500 119.914 -0.128 0.000 2.432 70 V HA 0.289 4.577 4.120 -0.036 -0.189 0.275 70 V C -1.378 174.694 176.094 -0.037 0.000 1.043 70 V CA -1.379 60.882 62.300 -0.065 0.000 0.925 70 V CB 0.866 32.654 31.823 -0.058 0.000 0.985 70 V HN 1.121 9.083 8.190 -0.182 0.119 0.466 71 A N 7.659 130.505 122.820 0.042 0.000 2.279 71 A HA 0.054 4.400 4.320 0.044 0.000 0.306 71 A C -1.577 176.173 177.584 0.276 0.000 1.300 71 A CA -0.997 51.130 52.037 0.149 0.000 0.925 71 A CB 0.803 19.944 19.000 0.236 0.000 1.152 71 A HN 0.631 8.697 8.150 0.052 0.115 0.544 72 D N 5.295 125.882 120.400 0.313 0.000 2.485 72 D HA 0.534 5.297 4.640 0.205 0.000 0.229 72 D C -0.771 175.761 176.300 0.387 0.000 1.101 72 D CA -3.073 51.090 54.000 0.271 0.000 0.906 72 D CB 2.116 43.011 40.800 0.158 0.000 1.019 72 D HN 0.287 8.821 8.370 0.273 0.000 0.516 73 P HA -0.028 4.208 4.420 -0.306 0.000 0.221 73 P C 1.247 178.519 177.300 -0.047 0.000 1.150 73 P CA 1.474 64.562 63.100 -0.020 0.000 0.800 73 P CB 0.412 32.059 31.700 -0.089 0.000 0.787 74 V N -2.485 117.449 119.914 0.033 0.000 2.307 74 V HA -0.294 3.819 4.120 -0.011 0.000 0.245 74 V C 0.691 176.809 176.094 0.041 0.000 1.045 74 V CA 3.270 65.582 62.300 0.020 0.000 1.024 74 V CB -0.110 31.732 31.823 0.032 0.000 0.651 74 V HN -0.588 7.740 8.190 0.074 -0.094 0.449 75 T N -5.979 108.625 114.554 0.083 0.000 3.163 75 T HA 0.030 4.424 4.350 0.074 0.000 0.252 75 T C -0.317 174.476 174.700 0.155 0.000 1.056 75 T CA -1.032 61.126 62.100 0.097 0.000 0.947 75 T CB 0.153 69.072 68.868 0.086 0.000 1.016 75 T HN -0.568 7.734 8.240 0.102 0.000 0.554 76 R N -1.602 119.019 120.500 0.202 0.000 3.422 76 R HA -0.474 4.109 4.340 0.406 0.000 0.267 76 R C -1.735 174.879 176.300 0.523 0.000 1.074 76 R CA 0.930 57.278 56.100 0.412 0.000 0.718 76 R CB -3.113 27.390 30.300 0.338 0.000 1.157 76 R HN -0.501 7.635 8.270 0.130 0.212 0.440 77 T N -0.416 114.387 114.554 0.416 0.000 2.829 77 T HA 0.636 5.154 4.350 0.043 -0.143 0.280 77 T C -1.560 173.197 174.700 0.095 0.000 0.999 77 T CA -0.440 61.757 62.100 0.161 0.000 0.983 77 T CB 3.313 72.236 68.868 0.091 0.000 0.968 77 T HN 0.149 8.562 8.240 0.455 0.100 0.446 78 V N 5.546 125.390 119.914 -0.118 0.000 2.417 78 V HA 0.614 4.825 4.120 -0.144 -0.177 0.291 78 V C -1.318 174.555 176.094 -0.368 0.000 1.024 78 V CA -1.676 60.487 62.300 -0.227 0.000 0.861 78 V CB 2.088 33.770 31.823 -0.235 0.000 0.985 78 V HN 1.078 9.030 8.190 -0.188 0.124 0.436 79 R N 6.872 127.190 120.500 -0.303 0.000 2.272 79 R HA 0.399 4.631 4.340 -0.353 -0.104 0.323 79 R C -1.643 174.434 176.300 -0.372 0.000 1.002 79 R CA -1.671 54.244 56.100 -0.308 0.000 0.900 79 R CB 0.702 30.907 30.300 -0.158 0.000 1.151 79 R HN 1.101 9.131 8.270 -0.216 0.111 0.507 80 A N 6.393 128.893 122.820 -0.533 0.000 2.412 80 A HA 0.882 5.229 4.320 -0.345 -0.234 0.334 80 A C -1.444 175.949 177.584 -0.318 0.000 1.419 80 A CA -2.105 49.663 52.037 -0.449 0.000 0.930 80 A CB 1.329 19.950 19.000 -0.632 0.000 1.149 80 A HN 1.204 8.850 8.150 -0.657 0.110 0.515 81 Q N 4.744 124.392 119.800 -0.252 0.000 2.256 81 Q HA 0.602 4.929 4.340 -0.259 -0.143 0.257 81 Q C -0.725 175.165 176.000 -0.183 0.000 0.936 81 Q CA -2.461 53.207 55.803 -0.226 0.000 0.903 81 Q CB 2.773 31.397 28.738 -0.190 0.000 1.263 81 Q HN 0.552 8.675 8.270 -0.245 0.000 0.440 82 R N 4.426 124.829 120.500 -0.163 0.000 2.234 82 R HA -0.040 4.279 4.340 -0.035 0.000 0.324 82 R C -0.106 176.150 176.300 -0.073 0.000 1.054 82 R CA 0.038 56.089 56.100 -0.082 0.000 0.912 82 R CB 0.410 30.652 30.300 -0.097 0.000 1.030 82 R HN -0.129 8.013 8.270 -0.214 0.000 0.455 83 V N 3.518 123.408 119.914 -0.041 0.000 2.323 83 V HA -0.185 3.910 4.120 -0.042 0.000 0.244 83 V C 0.801 176.894 176.094 -0.002 0.000 1.041 83 V CA 2.339 64.621 62.300 -0.030 0.000 1.025 83 V CB 0.386 32.185 31.823 -0.039 0.000 0.656 83 V HN -0.201 7.969 8.190 -0.034 0.000 0.451 84 E N 0.571 120.795 120.200 0.040 0.000 2.146 84 E HA 0.114 4.474 4.350 0.017 0.000 0.282 84 E C -1.312 175.271 176.600 -0.029 0.000 0.989 84 E CA -0.123 56.301 56.400 0.040 0.000 0.799 84 E CB 0.621 30.389 29.700 0.113 0.000 1.088 84 E HN -0.616 7.797 8.360 0.087 0.000 0.397 85 T N 3.279 117.812 114.554 -0.034 0.000 2.942 85 T HA 0.211 4.494 4.350 -0.113 0.000 0.327 85 T C -1.441 173.266 174.700 0.012 0.000 1.360 85 T CA -0.962 61.112 62.100 -0.042 0.000 1.055 85 T CB 0.880 69.734 68.868 -0.023 0.000 1.261 85 T HN 0.094 8.328 8.240 -0.010 0.000 0.485 86 G N 4.793 113.614 108.800 0.036 0.000 2.534 86 G HA2 0.405 4.369 3.960 0.006 0.000 0.220 86 G HA3 0.405 4.366 3.960 0.002 0.000 0.220 86 G C -1.534 173.372 174.900 0.010 0.000 1.699 86 G CA 0.216 45.326 45.100 0.017 0.000 0.769 86 G HN 0.132 8.458 8.290 0.061 0.000 0.632 87 P HA -0.006 4.540 4.420 -0.147 -0.213 0.221 87 P C -1.123 176.002 177.300 -0.292 0.000 1.145 87 P CA 0.646 63.620 63.100 -0.211 0.000 0.795 87 P CB 0.484 31.964 31.700 -0.367 0.000 0.775 88 F N -3.403 116.546 119.950 -0.001 0.000 2.335 88 F HA 0.301 4.882 4.527 0.090 0.000 0.365 88 F C 0.924 176.749 175.800 0.041 0.000 1.122 88 F CA -0.895 57.126 58.000 0.036 0.000 1.151 88 F CB -0.967 38.029 39.000 -0.005 0.000 1.282 88 F HN -0.842 7.534 8.300 0.193 0.040 0.513 89 Q N 6.409 126.323 119.800 0.190 0.000 2.124 89 Q HA -0.275 4.133 4.340 0.113 0.000 0.202 89 Q C -0.953 175.184 176.000 0.228 0.000 0.977 89 Q CA 2.865 58.762 55.803 0.157 0.000 0.850 89 Q CB 0.977 29.787 28.738 0.119 0.000 0.901 89 Q HN 0.289 8.654 8.270 0.159 0.000 0.429 90 Y N -2.978 117.393 120.300 0.118 0.000 2.492 90 Y HA 0.140 4.725 4.550 0.059 0.000 0.346 90 Y C -2.312 173.664 175.900 0.126 0.000 0.997 90 Y CA -0.345 57.806 58.100 0.084 0.000 1.025 90 Y CB 3.306 41.789 38.460 0.039 0.000 1.263 90 Y HN -0.645 7.830 8.280 0.336 0.006 0.454 91 M N 8.813 128.052 119.600 -0.601 0.000 2.272 91 M HA 0.393 4.956 4.480 -0.264 -0.242 0.240 91 M C -2.994 172.953 176.300 -0.588 0.000 0.991 91 M CA 0.200 55.239 55.300 -0.435 0.000 1.008 91 M CB 2.610 35.065 32.600 -0.241 0.000 2.221 91 M HN 0.216 7.995 8.290 -0.852 0.000 0.469 92 N N 6.821 125.196 118.700 -0.541 0.000 2.442 92 N HA 0.461 5.107 4.740 -0.341 -0.110 0.274 92 N C -2.040 173.355 175.510 -0.192 0.000 1.002 92 N CA -0.879 51.962 53.050 -0.347 0.000 0.910 92 N CB 2.965 41.296 38.487 -0.260 0.000 1.244 92 N HN 0.646 8.650 8.380 -0.449 0.106 0.492 93 I N 6.397 126.817 120.570 -0.251 0.000 2.291 93 I HA 0.154 4.394 4.170 -0.110 -0.136 0.290 93 I C -1.094 174.742 176.117 -0.468 0.000 1.050 93 I CA -0.400 60.736 61.300 -0.273 0.000 1.245 93 I CB 0.407 38.226 38.000 -0.300 0.000 1.405 93 I HN 1.024 8.940 8.210 -0.297 0.116 0.478 94 V N 8.050 127.812 119.914 -0.253 0.000 2.348 94 V HA 0.456 4.577 4.120 -0.365 -0.220 0.270 94 V C -0.579 175.420 176.094 -0.158 0.000 1.037 94 V CA -1.250 60.905 62.300 -0.242 0.000 0.872 94 V CB 0.906 32.687 31.823 -0.071 0.000 1.002 94 V HN 1.075 9.106 8.190 -0.093 0.104 0.464 95 W N 7.758 128.815 121.300 -0.405 0.000 2.317 95 W HA 0.687 5.317 4.660 -0.489 -0.263 0.327 95 W C -0.407 175.762 176.519 -0.584 0.000 1.036 95 W CA -4.204 52.802 57.345 -0.564 0.000 1.419 95 W CB -0.969 28.053 29.460 -0.730 0.000 1.253 95 W HN 1.167 8.926 8.180 -0.524 0.107 0.392 96 E N 4.310 124.412 120.200 -0.163 0.000 2.174 96 E HA 0.435 4.831 4.350 -0.158 -0.141 0.282 96 E C -1.427 175.099 176.600 -0.123 0.000 0.992 96 E CA -1.562 54.757 56.400 -0.134 0.000 0.803 96 E CB 3.524 33.235 29.700 0.018 0.000 1.090 96 E HN 0.480 8.823 8.360 -0.028 0.000 0.396 97 Y N 6.199 126.644 120.300 0.243 0.000 2.353 97 Y HA 0.339 5.169 4.550 0.200 -0.160 0.340 97 Y C -0.597 175.407 175.900 0.173 0.000 0.972 97 Y CA -1.460 56.775 58.100 0.225 0.000 1.157 97 Y CB 0.480 39.119 38.460 0.297 0.000 1.157 97 Y HN 0.614 8.949 8.280 0.091 0.000 0.495 98 A N 4.618 127.603 122.820 0.275 0.000 2.273 98 A HA 0.383 4.804 4.320 0.168 0.000 0.320 98 A C -1.562 176.113 177.584 0.152 0.000 1.358 98 A CA -1.690 50.455 52.037 0.180 0.000 0.910 98 A CB 1.096 20.178 19.000 0.135 0.000 1.159 98 A HN 1.051 9.259 8.150 0.285 0.113 0.526 99 E N 5.692 125.971 120.200 0.132 0.000 2.238 99 E HA -0.230 4.179 4.350 0.100 0.000 0.264 99 E C -0.795 175.849 176.600 0.073 0.000 1.136 99 E CA 0.381 56.839 56.400 0.096 0.000 0.929 99 E CB -0.181 29.566 29.700 0.077 0.000 1.010 99 E HN 0.525 8.966 8.360 0.135 0.000 0.440 100 T N 7.881 122.475 114.554 0.067 0.000 2.930 100 T HA 0.207 4.586 4.350 0.049 0.000 0.290 100 T C 0.549 175.273 174.700 0.040 0.000 1.052 100 T CA -0.917 61.214 62.100 0.052 0.000 1.017 100 T CB 1.511 70.412 68.868 0.055 0.000 1.137 100 T HN -0.007 8.176 8.240 0.072 0.100 0.511 101 A N 3.152 125.991 122.820 0.032 0.000 2.024 101 A HA -0.133 4.202 4.320 0.024 0.000 0.220 101 A C 0.639 178.237 177.584 0.023 0.000 1.164 101 A CA 2.565 54.617 52.037 0.025 0.000 0.643 101 A CB -0.707 18.305 19.000 0.020 0.000 0.806 101 A HN 0.468 8.637 8.150 0.032 0.000 0.451 102 E N -3.839 116.376 120.200 0.026 0.000 2.285 102 E HA -0.048 4.313 4.350 0.017 0.000 0.194 102 E C 0.064 176.679 176.600 0.025 0.000 0.997 102 E CA -0.155 56.258 56.400 0.022 0.000 0.845 102 E CB 0.372 30.086 29.700 0.022 0.000 0.782 102 E HN 0.281 8.632 8.360 0.029 0.026 0.491 103 G N -2.825 105.995 108.800 0.033 0.000 2.350 103 G HA2 -0.112 3.868 3.960 0.033 0.000 0.282 103 G HA3 -0.112 4.036 3.960 0.032 -0.169 0.282 103 G C -1.957 172.977 174.900 0.056 0.000 1.314 103 G CA -0.660 44.462 45.100 0.037 0.000 0.915 103 G HN -0.526 7.612 8.290 0.037 0.175 0.499 104 T N 4.623 119.214 114.554 0.063 0.000 2.743 104 T HA 0.050 4.598 4.350 0.115 -0.129 0.290 104 T C 0.177 174.953 174.700 0.127 0.000 0.908 104 T CA 1.328 63.489 62.100 0.101 0.000 1.092 104 T CB -0.193 68.725 68.868 0.084 0.000 0.882 104 T HN -0.112 8.157 8.240 0.048 0.000 0.531 105 V N 8.666 128.667 119.914 0.144 0.000 2.427 105 V HA -0.041 4.302 4.120 0.117 -0.153 0.268 105 V C -1.296 174.932 176.094 0.223 0.000 1.046 105 V CA 0.099 62.487 62.300 0.146 0.000 0.970 105 V CB -0.287 31.605 31.823 0.115 0.000 1.001 105 V HN 1.079 9.258 8.190 0.139 0.094 0.476 106 M N 9.637 129.376 119.600 0.232 0.000 2.084 106 M HA 0.332 5.183 4.480 0.416 -0.121 0.351 106 M C -2.247 174.219 176.300 0.278 0.000 1.240 106 M CA -0.655 54.840 55.300 0.325 0.000 1.083 106 M CB 2.163 34.974 32.600 0.352 0.000 1.593 106 M HN 1.025 9.415 8.290 0.168 0.000 0.463 107 R N 7.643 128.294 120.500 0.251 0.000 2.246 107 R HA 0.331 4.942 4.340 0.250 -0.121 0.332 107 R C -1.753 174.760 176.300 0.354 0.000 0.974 107 R CA -1.146 55.106 56.100 0.252 0.000 0.837 107 R CB 2.076 32.471 30.300 0.160 0.000 1.145 107 R HN 0.925 9.304 8.270 0.182 0.000 0.467 108 W N 8.970 130.332 121.300 0.103 0.000 2.292 108 W HA 0.305 5.283 4.660 0.344 -0.111 0.352 108 W C -0.674 175.959 176.519 0.189 0.000 0.962 108 W CA -2.176 55.286 57.345 0.195 0.000 1.496 108 W CB -0.455 29.084 29.460 0.133 0.000 1.381 108 W HN 1.216 9.590 8.180 0.504 0.108 0.363 109 T N 7.040 121.766 114.554 0.287 0.000 2.863 109 T HA 0.353 5.045 4.350 0.255 -0.189 0.299 109 T C -0.735 174.091 174.700 0.210 0.000 0.973 109 T CA 0.435 62.672 62.100 0.229 0.000 0.994 109 T CB -0.514 68.452 68.868 0.162 0.000 0.961 109 T HN 1.027 9.400 8.240 0.222 0.000 0.552 110 Q N 7.901 127.865 119.800 0.274 0.000 2.421 110 Q HA 0.162 4.718 4.340 0.165 -0.116 0.242 110 Q C -1.642 174.518 176.000 0.266 0.000 1.024 110 Q CA -0.494 55.469 55.803 0.267 0.000 0.891 110 Q CB 0.866 29.809 28.738 0.341 0.000 1.222 110 Q HN 1.014 9.473 8.270 0.315 0.000 0.483 111 D N 5.942 126.428 120.400 0.143 0.000 2.422 111 D HA 0.257 4.742 4.640 -0.259 0.000 0.227 111 D C -1.574 174.786 176.300 0.100 0.000 1.190 111 D CA -0.690 53.318 54.000 0.013 0.000 0.905 111 D CB 0.760 41.664 40.800 0.174 0.000 1.034 111 D HN 0.069 8.502 8.370 0.105 0.000 0.507 112 F N 2.059 122.004 119.950 -0.008 0.000 2.546 112 F HA 1.027 5.815 4.527 0.078 -0.214 0.320 112 F C -2.972 172.916 175.800 0.147 0.000 1.076 112 F CA -3.240 54.817 58.000 0.096 0.000 0.928 112 F CB 3.690 42.769 39.000 0.132 0.000 1.189 112 F HN -0.095 7.978 8.300 -0.377 0.000 0.465 113 A N 2.661 125.676 122.820 0.325 0.000 2.410 113 A HA 0.588 4.964 4.320 0.013 -0.048 0.289 113 A C -2.118 175.614 177.584 0.247 0.000 1.200 113 A CA -1.336 50.807 52.037 0.176 0.000 0.751 113 A CB 2.076 21.159 19.000 0.137 0.000 1.161 113 A HN 1.005 9.322 8.150 0.449 0.103 0.459 114 M N 4.199 123.929 119.600 0.218 0.000 2.318 114 M HA 0.472 5.127 4.480 0.041 -0.151 0.347 114 M C -0.591 175.732 176.300 0.039 0.000 1.175 114 M CA 0.089 55.443 55.300 0.090 0.000 1.075 114 M CB 2.156 34.781 32.600 0.041 0.000 1.614 114 M HN 0.672 9.476 8.290 0.208 -0.390 0.456 115 K N 1.055 121.452 120.400 -0.004 0.000 3.179 115 K HA 0.396 4.718 4.320 0.004 0.000 0.217 115 K C -2.558 174.030 176.600 -0.021 0.000 2.086 115 K CA 1.972 58.258 56.287 -0.001 0.000 1.488 115 K CB 1.754 34.262 32.500 0.015 0.000 2.388 115 K HN 0.119 8.346 8.250 -0.039 0.000 0.586 116 P HA -0.092 4.317 4.420 -0.019 0.000 0.258 116 P C -0.936 176.334 177.300 -0.050 0.000 1.214 116 P CA 1.076 64.159 63.100 -0.028 0.000 0.872 116 P CB -1.495 30.193 31.700 -0.020 0.000 0.890 117 D N 1.770 122.146 120.400 -0.040 0.000 2.772 117 D HA -0.401 4.218 4.640 -0.036 0.000 0.233 117 D C -1.290 174.969 176.300 -0.068 0.000 1.143 117 D CA 0.886 54.858 54.000 -0.045 0.000 0.700 117 D CB -0.635 40.141 40.800 -0.039 0.000 1.076 117 D HN 0.081 8.434 8.370 -0.028 0.000 0.430 118 A N -0.933 121.844 122.820 -0.070 0.000 2.310 118 A HA 0.218 4.460 4.320 -0.129 0.000 0.300 118 A C -1.404 176.144 177.584 -0.060 0.000 1.269 118 A CA -1.843 50.141 52.037 -0.088 0.000 0.909 118 A CB 0.782 19.735 19.000 -0.078 0.000 1.144 118 A HN -0.417 7.596 8.150 -0.052 0.105 0.540 119 P HA 0.028 4.403 4.420 -0.076 0.000 0.249 119 P C -1.575 175.657 177.300 -0.115 0.000 1.229 119 P CA 0.300 63.344 63.100 -0.093 0.000 0.788 119 P CB 0.135 31.767 31.700 -0.112 0.000 1.072 120 V N -4.235 115.647 119.914 -0.054 0.000 2.919 120 V HA 0.279 4.337 4.120 -0.103 0.000 0.316 120 V C -1.453 174.760 176.094 0.197 0.000 1.077 120 V CA -2.888 59.434 62.300 0.038 0.000 0.977 120 V CB 2.845 34.730 31.823 0.104 0.000 1.039 120 V HN -1.019 7.060 8.190 -0.045 0.084 0.441 121 D N 0.694 121.359 120.400 0.443 0.000 2.460 121 D HA 0.029 4.790 4.640 0.201 0.000 0.229 121 D C 0.003 176.453 176.300 0.249 0.000 1.170 121 D CA -0.373 53.815 54.000 0.313 0.000 0.827 121 D CB -0.000 41.003 40.800 0.338 0.000 0.973 121 D HN 0.235 9.135 8.370 0.884 0.000 0.496 122 D N -1.741 118.840 120.400 0.301 0.000 3.475 122 D HA -0.502 4.479 4.640 0.569 0.000 0.191 122 D C 0.596 177.112 176.300 0.361 0.000 1.523 122 D CA 3.705 57.932 54.000 0.378 0.000 2.228 122 D CB -1.076 39.829 40.800 0.174 0.000 1.310 122 D HN 0.290 8.729 8.370 0.303 0.113 0.413 123 A N 0.006 122.934 122.820 0.180 0.000 1.940 123 A HA -0.313 4.065 4.320 0.097 0.000 0.219 123 A C 1.349 178.959 177.584 0.042 0.000 1.176 123 A CA 3.821 55.891 52.037 0.055 0.000 0.631 123 A CB -0.337 18.598 19.000 -0.108 0.000 0.814 123 A HN 0.343 8.471 8.150 0.140 0.106 0.446 124 W N -2.113 119.253 121.300 0.110 0.000 2.358 124 W HA -0.360 4.340 4.660 0.067 0.000 0.303 124 W C 2.224 178.798 176.519 0.093 0.000 1.208 124 W CA 3.740 61.134 57.345 0.082 0.000 1.274 124 W CB -0.452 29.042 29.460 0.057 0.000 1.138 124 W HN 0.100 8.432 8.180 0.270 0.010 0.515 125 M N -2.908 116.907 119.600 0.358 0.000 2.077 125 M HA -0.207 4.378 4.480 0.175 0.000 0.261 125 M C 2.260 178.678 176.300 0.197 0.000 1.070 125 M CA 2.612 58.044 55.300 0.221 0.000 1.125 125 M CB -1.202 31.478 32.600 0.133 0.000 1.339 125 M HN -0.847 7.592 8.290 0.410 0.096 0.409 126 T N 3.387 118.136 114.554 0.325 0.000 2.665 126 T HA -0.362 4.179 4.350 0.318 0.000 0.268 126 T C 1.989 176.781 174.700 0.153 0.000 1.035 126 T CA 5.740 68.011 62.100 0.285 0.000 1.151 126 T CB -0.648 68.391 68.868 0.285 0.000 0.862 126 T HN 0.377 8.881 8.240 0.440 0.000 0.438 127 D N 1.433 121.899 120.400 0.110 0.000 2.104 127 D HA -0.316 4.350 4.640 0.043 0.000 0.194 127 D C 2.086 178.432 176.300 0.077 0.000 0.994 127 D CA 3.657 57.694 54.000 0.061 0.000 0.830 127 D CB 0.263 41.071 40.800 0.013 0.000 0.959 127 D HN 0.064 8.503 8.370 0.115 0.000 0.452 128 N N -0.930 117.834 118.700 0.107 0.000 2.188 128 N HA -0.200 4.584 4.740 0.074 0.000 0.184 128 N C 2.229 177.774 175.510 0.058 0.000 1.018 128 N CA 2.923 56.025 53.050 0.086 0.000 0.858 128 N CB 0.307 38.856 38.487 0.103 0.000 0.989 128 N HN -0.658 7.808 8.380 0.142 0.000 0.426 129 I N 0.158 120.767 120.570 0.065 0.000 2.179 129 I HA -0.588 3.601 4.170 0.032 0.000 0.242 129 I C 1.394 177.538 176.117 0.045 0.000 1.088 129 I CA 4.630 65.961 61.300 0.052 0.000 1.357 129 I CB -0.195 37.846 38.000 0.068 0.000 1.051 129 I HN 0.587 8.661 8.210 0.088 0.188 0.409 130 N N 0.201 118.937 118.700 0.060 0.000 2.061 130 N HA -0.313 4.783 4.740 0.042 -0.331 0.193 130 N C 2.578 178.091 175.510 0.005 0.000 1.030 130 N CA 3.336 56.409 53.050 0.039 0.000 0.856 130 N CB -0.124 38.389 38.487 0.044 0.000 1.023 130 N HN 0.347 8.662 8.380 0.081 0.113 0.424 131 R N -0.939 119.566 120.500 0.010 0.000 2.062 131 R HA -0.339 3.994 4.340 -0.013 0.000 0.231 131 R C 2.397 178.681 176.300 -0.027 0.000 1.136 131 R CA 3.417 59.513 56.100 -0.006 0.000 0.948 131 R CB -0.127 30.178 30.300 0.008 0.000 0.845 131 R HN -0.487 7.795 8.270 0.026 0.004 0.430 132 N N -0.922 117.766 118.700 -0.020 0.000 2.244 132 N HA -0.231 4.483 4.740 -0.044 0.000 0.183 132 N C 2.001 177.459 175.510 -0.086 0.000 1.016 132 N CA 2.327 55.353 53.050 -0.039 0.000 0.866 132 N CB -0.098 38.382 38.487 -0.013 0.000 0.980 132 N HN 0.287 8.559 8.380 0.000 0.109 0.430 133 S N 1.469 117.115 115.700 -0.090 0.000 2.370 133 S HA -0.263 4.056 4.470 -0.252 0.000 0.226 133 S C 2.229 176.706 174.600 -0.205 0.000 1.033 133 S CA 3.149 61.242 58.200 -0.178 0.000 1.011 133 S CB -0.305 62.820 63.200 -0.126 0.000 0.852 133 S HN 0.524 8.677 8.310 -0.047 0.129 0.457 134 R N -0.041 120.381 120.500 -0.131 0.000 2.091 134 R HA -0.333 3.925 4.340 -0.137 0.000 0.238 134 R C 2.705 178.919 176.300 -0.142 0.000 1.136 134 R CA 3.494 59.520 56.100 -0.123 0.000 0.959 134 R CB -0.119 30.135 30.300 -0.076 0.000 0.856 134 R HN -0.561 7.654 8.270 -0.091 0.000 0.437 135 T N 2.769 117.245 114.554 -0.131 0.000 2.614 135 T HA -0.361 3.918 4.350 -0.119 0.000 0.263 135 T C 2.179 176.758 174.700 -0.201 0.000 1.055 135 T CA 4.630 66.648 62.100 -0.136 0.000 1.162 135 T CB -0.404 68.403 68.868 -0.102 0.000 0.863 135 T HN -0.454 7.631 8.240 -0.110 0.089 0.414 136 Q N 0.810 120.462 119.800 -0.247 0.000 2.083 136 Q HA -0.320 3.790 4.340 -0.384 0.000 0.198 136 Q C 2.339 178.049 176.000 -0.484 0.000 0.969 136 Q CA 3.393 58.967 55.803 -0.382 0.000 0.838 136 Q CB -0.018 28.510 28.738 -0.350 0.000 0.900 136 Q HN 0.531 8.567 8.270 -0.206 0.110 0.436 137 M N -1.345 117.967 119.600 -0.480 0.000 2.175 137 M HA -0.308 3.790 4.480 -0.636 0.000 0.264 137 M C 1.983 178.082 176.300 -0.336 0.000 1.063 137 M CA 2.490 57.478 55.300 -0.520 0.000 1.119 137 M CB -0.684 31.578 32.600 -0.563 0.000 1.377 137 M HN 0.586 8.507 8.290 -0.423 0.115 0.415 138 A N -0.216 122.450 122.820 -0.256 0.000 1.929 138 A HA -0.284 3.939 4.320 -0.161 0.000 0.216 138 A C 1.459 178.932 177.584 -0.185 0.000 1.176 138 A CA 3.031 54.958 52.037 -0.183 0.000 0.628 138 A CB -0.745 18.171 19.000 -0.140 0.000 0.816 138 A HN -0.426 7.572 8.150 -0.254 0.000 0.444 139 L N -0.277 120.811 121.223 -0.224 0.000 1.989 139 L HA -0.402 3.837 4.340 -0.167 0.000 0.211 139 L C 2.046 178.778 176.870 -0.229 0.000 1.071 139 L CA 3.303 58.012 54.840 -0.219 0.000 0.749 139 L CB 0.155 42.056 42.059 -0.263 0.000 0.890 139 L HN -0.491 7.517 8.230 -0.249 0.073 0.431 140 I N -2.384 118.002 120.570 -0.306 0.000 2.286 140 I HA -0.586 3.439 4.170 -0.241 0.000 0.248 140 I C 1.598 177.608 176.117 -0.178 0.000 1.115 140 I CA 3.905 65.043 61.300 -0.270 0.000 1.392 140 I CB -0.532 37.257 38.000 -0.353 0.000 1.065 140 I HN 0.097 8.079 8.210 -0.382 0.000 0.418 141 R N 0.516 120.911 120.500 -0.175 0.000 2.097 141 R HA -0.519 3.763 4.340 -0.097 0.000 0.236 141 R C 2.085 178.333 176.300 -0.087 0.000 1.135 141 R CA 4.164 60.194 56.100 -0.117 0.000 0.934 141 R CB -0.309 29.923 30.300 -0.115 0.000 0.846 141 R HN 0.245 8.184 8.270 -0.219 0.199 0.431 142 D N -1.632 118.712 120.400 -0.092 0.000 2.117 142 D HA -0.198 4.409 4.640 -0.056 0.000 0.198 142 D C 2.309 178.571 176.300 -0.064 0.000 0.982 142 D CA 3.379 57.337 54.000 -0.070 0.000 0.828 142 D CB -0.343 40.415 40.800 -0.070 0.000 0.967 142 D HN -0.066 8.237 8.370 -0.112 0.000 0.464 143 R N 1.117 121.568 120.500 -0.081 0.000 2.094 143 R HA -0.262 4.184 4.340 -0.056 -0.140 0.239 143 R C 2.452 178.723 176.300 -0.047 0.000 1.137 143 R CA 2.544 58.603 56.100 -0.068 0.000 0.943 143 R CB -0.464 29.782 30.300 -0.091 0.000 0.850 143 R HN -0.329 7.879 8.270 -0.104 0.000 0.433 144 I N -1.859 118.680 120.570 -0.051 0.000 2.500 144 I HA -0.298 3.861 4.170 -0.018 0.000 0.252 144 I C 0.524 176.627 176.117 -0.024 0.000 1.142 144 I CA 2.706 63.987 61.300 -0.031 0.000 1.451 144 I CB 0.036 38.016 38.000 -0.033 0.000 1.093 144 I HN 0.321 8.489 8.210 -0.071 0.000 0.430 145 E N 0.603 120.785 120.200 -0.030 0.000 2.106 145 E HA -0.442 3.898 4.350 -0.016 0.000 0.192 145 E C 2.359 178.948 176.600 -0.018 0.000 0.984 145 E CA 3.410 59.796 56.400 -0.022 0.000 0.806 145 E CB -0.232 29.452 29.700 -0.026 0.000 0.750 145 E HN -0.258 8.000 8.360 -0.042 0.077 0.458 146 Q N -1.148 118.639 119.800 -0.022 0.000 2.124 146 Q HA -0.306 4.025 4.340 -0.016 0.000 0.202 146 Q C 2.539 178.533 176.000 -0.010 0.000 0.977 146 Q CA 2.786 58.579 55.803 -0.017 0.000 0.850 146 Q CB -0.162 28.563 28.738 -0.022 0.000 0.901 146 Q HN 0.443 8.585 8.270 -0.030 0.111 0.429 147 A N -0.760 122.054 122.820 -0.009 0.000 1.930 147 A HA -0.212 4.108 4.320 0.000 0.000 0.217 147 A C 1.671 179.257 177.584 0.002 0.000 1.175 147 A CA 2.805 54.842 52.037 -0.001 0.000 0.627 147 A CB -0.892 18.110 19.000 0.004 0.000 0.815 147 A HN -0.410 7.628 8.150 -0.014 0.104 0.443 148 A N -2.451 120.369 122.820 -0.000 0.000 2.119 148 A HA 0.037 4.466 4.320 0.006 -0.106 0.217 148 A C 1.431 179.016 177.584 0.001 0.000 1.153 148 A CA 2.095 54.133 52.037 0.002 0.000 0.692 148 A CB -0.160 18.840 19.000 0.001 0.000 0.799 148 A HN 0.142 8.206 8.150 -0.004 0.083 0.458 149 G N -2.607 106.192 108.800 -0.002 0.000 2.492 149 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.214 149 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.214 149 G C 0.766 175.665 174.900 -0.001 0.000 1.147 149 G CA 1.263 46.362 45.100 -0.002 0.000 0.809 149 G HN -0.309 7.834 8.290 -0.004 0.145 0.533 150 E N 2.100 122.300 120.200 -0.001 0.000 2.028 150 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 150 E C 0.512 177.114 176.600 0.003 0.000 0.984 150 E CA 1.543 57.943 56.400 0.001 0.000 0.800 150 E CB 0.760 30.461 29.700 0.001 0.000 0.758 150 E HN -0.292 7.874 8.360 -0.001 0.192 0.448 151 R N -0.506 119.997 120.500 0.005 0.000 2.265 151 R HA 0.260 4.605 4.340 0.007 0.000 0.328 151 R C 0.811 177.116 176.300 0.008 0.000 0.969 151 R CA -1.203 54.901 56.100 0.008 0.000 0.832 151 R CB 0.445 30.751 30.300 0.011 0.000 1.139 151 R HN 0.152 8.315 8.270 0.005 0.109 0.457 152 R N 3.339 123.843 120.500 0.007 0.000 2.293 152 R HA -0.221 4.122 4.340 0.005 0.000 0.219 152 R C -0.487 175.818 176.300 0.008 0.000 1.091 152 R CA 1.698 57.802 56.100 0.006 0.000 1.004 152 R CB -0.166 30.137 30.300 0.005 0.000 0.865 152 R HN 0.595 8.869 8.270 0.007 0.000 0.469 153 T N -3.925 110.635 114.554 0.010 0.000 14.162 153 T HA -0.273 4.086 4.350 0.015 0.000 0.421 153 T C -0.947 173.759 174.700 0.010 0.000 1.439 153 T CA 0.979 63.087 62.100 0.013 0.000 2.341 153 T CB -0.520 68.356 68.868 0.014 0.000 2.755 153 T HN -0.564 7.623 8.240 0.011 0.059 0.230 154 A N 4.843 127.669 122.820 0.009 0.000 2.288 154 A HA 0.329 4.652 4.320 0.005 0.000 0.320 154 A C -1.217 176.370 177.584 0.005 0.000 1.217 154 A CA -0.653 51.387 52.037 0.005 0.000 0.840 154 A CB 1.280 20.282 19.000 0.003 0.000 1.179 154 A HN -0.007 8.243 8.150 0.010 -0.093 0.504 155 S N 2.518 118.219 115.700 0.003 0.000 2.726 155 S HA 0.248 4.722 4.470 0.006 0.000 0.308 155 S C 0.109 174.711 174.600 0.004 0.000 1.115 155 S CA -1.678 56.525 58.200 0.004 0.000 0.965 155 S CB 2.129 65.332 63.200 0.005 0.000 1.145 155 S HN 0.083 8.395 8.310 0.002 0.000 0.532 156 V N 2.005 121.923 119.914 0.007 0.000 2.180 156 V HA -0.231 3.896 4.120 0.013 0.000 0.238 156 V C -1.000 175.099 176.094 0.008 0.000 1.337 156 V CA 1.421 63.728 62.300 0.011 0.000 1.338 156 V CB -1.081 30.752 31.823 0.016 0.000 1.431 156 V HN 0.564 8.759 8.190 0.008 0.000 0.498 157 L N 4.666 125.890 121.223 0.002 0.000 3.003 157 L HA 0.073 4.415 4.340 0.003 0.000 0.335 157 L C -0.174 176.691 176.870 -0.008 0.000 1.038 157 L CA 1.255 56.095 54.840 0.000 0.000 1.555 157 L CB 0.674 42.734 42.059 0.002 0.000 2.586 157 L HN 0.097 8.300 8.230 -0.004 0.025 0.563 158 A N 1.220 124.031 122.820 -0.014 0.000 1.929 158 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 158 A C 0.664 178.214 177.584 -0.057 0.000 1.176 158 A CA 2.630 54.655 52.037 -0.020 0.000 0.628 158 A CB 0.137 19.129 19.000 -0.013 0.000 0.816 158 A HN -0.484 7.660 8.150 -0.011 0.000 0.444 159 D N -4.394 115.950 120.400 -0.095 0.000 2.559 159 D HA 0.014 4.475 4.640 -0.298 0.000 0.234 159 D C -0.435 175.808 176.300 -0.096 0.000 1.226 159 D CA -1.262 52.601 54.000 -0.229 0.000 0.830 159 D CB -0.239 40.337 40.800 -0.374 0.000 1.028 159 D HN 0.006 8.340 8.370 -0.061 0.000 0.492 160 L N -0.477 120.732 121.223 -0.023 0.000 2.043 160 L HA -0.236 4.135 4.340 0.052 0.000 0.212 160 L C -0.056 176.852 176.870 0.062 0.000 1.075 160 L CA 2.282 57.140 54.840 0.030 0.000 0.752 160 L CB 0.488 42.554 42.059 0.013 0.000 0.891 160 L HN -0.784 7.232 8.230 -0.034 0.193 0.432 161 E N -1.860 118.352 120.200 0.020 0.000 2.133 161 E HA -0.005 4.407 4.350 0.103 0.000 0.274 161 E C -0.983 175.598 176.600 -0.032 0.000 0.930 161 E CA -0.928 55.498 56.400 0.042 0.000 0.770 161 E CB 0.438 30.142 29.700 0.006 0.000 1.104 161 E HN -0.222 8.125 8.360 -0.020 0.000 0.403 162 H N 3.680 122.686 119.070 -0.107 0.000 2.546 162 H HA 0.109 4.379 4.556 -0.476 0.000 0.365 162 H C -0.029 175.231 175.328 -0.113 0.000 1.220 162 H CA -0.121 55.787 56.048 -0.233 0.000 1.386 162 H CB 1.202 30.866 29.762 -0.163 0.000 1.510 162 H HN 0.352 8.800 8.280 0.280 0.000 0.591 163 H N 1.177 120.306 119.070 0.099 0.000 2.551 163 H HA -0.006 4.538 4.556 -0.020 0.000 0.266 163 H C 0.331 175.598 175.328 -0.101 0.000 0.977 163 H CA 0.691 56.743 56.048 0.007 0.000 1.163 163 H CB 0.060 29.852 29.762 0.050 0.000 1.381 163 H HN 0.155 8.303 8.280 -0.220 0.000 0.581 164 H N -5.402 113.585 119.070 -0.137 0.000 3.010 164 H HA -0.454 4.021 4.556 -0.134 0.000 0.272 164 H C -1.933 173.257 175.328 -0.230 0.000 1.151 164 H CA 1.420 57.348 56.048 -0.199 0.000 1.159 164 H CB -1.377 28.262 29.762 -0.205 0.000 1.295 164 H HN 0.207 8.519 8.280 0.153 0.059 0.344 165 H N -2.150 116.960 119.070 0.067 0.000 2.539 165 H HA 0.208 4.826 4.556 0.103 0.000 0.332 165 H C -0.449 174.815 175.328 -0.107 0.000 1.031 165 H CA -1.353 54.721 56.048 0.045 0.000 1.206 165 H CB 1.133 30.947 29.762 0.086 0.000 1.446 165 H HN -0.266 7.990 8.280 0.048 0.053 0.496 166 H N 2.358 121.485 119.070 0.095 0.000 2.539 166 H HA 0.050 4.569 4.556 -0.061 0.000 0.269 166 H C -0.552 174.569 175.328 -0.345 0.000 0.980 166 H CA 0.721 56.693 56.048 -0.127 0.000 1.152 166 H CB 0.716 30.348 29.762 -0.216 0.000 1.407 166 H HN 0.521 8.975 8.280 0.291 0.000 0.564 167 H N 0.000 119.175 119.070 0.175 0.000 2.539 167 H HA 0.000 4.602 4.556 0.076 0.000 0.296 167 H CA 0.000 56.096 56.048 0.080 0.000 1.023 167 H CB 0.000 29.797 29.762 0.059 0.000 1.292 167 H HN 0.000 8.348 8.280 0.220 0.063 0.496