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 1ktu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHGST KTNSEILEQL KQASDGLLFM SESEYPFEVF LWEGSAPPVT DATA SEQUENCE HEIVLQQTGH GQDAPFKVVD IDSFFSRATT PQDWYEDEEN AVVAKFQKLL DATA SEQUENCE EVIKSNLKNP QVYRLGEVEL DVYVIGETPA GNLAGISTKV VET 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 4.560 4.480 0.134 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.681 32.600 0.135 0.000 1.302 2 H N 1.276 120.208 119.070 -0.229 0.000 2.885 2 H HA 0.407 4.661 4.556 -0.504 0.000 0.263 2 H C 0.344 175.481 175.328 -0.319 0.000 1.564 2 H CA -0.131 55.697 56.048 -0.366 0.000 1.632 2 H CB 0.532 30.128 29.762 -0.276 0.000 1.650 2 H HN 0.283 8.941 8.280 0.630 0.000 0.928 3 H N -2.929 115.879 119.070 -0.437 0.000 4.080 3 H HA -0.519 3.949 4.556 -0.147 0.000 0.083 3 H C -0.473 174.850 175.328 -0.008 0.000 0.599 3 H CA 2.505 58.380 56.048 -0.288 0.000 1.322 3 H CB -0.582 28.914 29.762 -0.444 0.000 1.340 3 H HN 0.376 8.416 8.280 -0.400 0.000 0.865 4 H N -4.505 114.656 119.070 0.152 0.000 1.455 4 H HA -0.313 4.321 4.556 0.130 0.000 0.091 4 H C -0.826 174.577 175.328 0.125 0.000 1.628 4 H CA 0.153 56.283 56.048 0.136 0.000 1.900 4 H CB -0.057 29.778 29.762 0.121 0.000 2.255 4 H HN -0.064 8.202 8.280 0.028 0.032 0.961 5 H N -0.507 118.683 119.070 0.199 0.000 2.546 5 H HA 0.222 4.910 4.556 0.221 0.000 0.365 5 H C 0.256 175.634 175.328 0.084 0.000 1.220 5 H CA 0.628 56.770 56.048 0.156 0.000 1.386 5 H CB 0.673 30.472 29.762 0.063 0.000 1.510 5 H HN 0.041 8.748 8.280 0.712 0.000 0.591 6 H N -1.556 117.637 119.070 0.206 0.000 2.931 6 H HA 0.206 4.858 4.556 0.161 0.000 0.331 6 H C -0.870 174.605 175.328 0.244 0.000 1.273 6 H CA -0.231 55.920 56.048 0.172 0.000 1.171 6 H CB 2.532 32.365 29.762 0.119 0.000 1.898 6 H HN 0.078 8.595 8.280 0.396 0.000 0.562 7 H N -1.159 118.023 119.070 0.188 0.000 1.690 7 H HA 0.103 4.722 4.556 0.106 0.000 0.146 7 H C 0.974 176.360 175.328 0.097 0.000 1.057 7 H CA 0.372 56.486 56.048 0.110 0.000 1.041 7 H CB 1.797 31.598 29.762 0.065 0.000 0.775 7 H HN 0.281 8.784 8.280 0.372 0.000 0.305 8 G N 2.803 111.711 108.800 0.181 0.000 4.126 8 G HA2 0.163 4.141 3.960 0.029 0.000 0.282 8 G HA3 0.163 4.178 3.960 0.091 0.000 0.282 8 G C -1.318 173.646 174.900 0.107 0.000 1.221 8 G CA -0.249 44.907 45.100 0.092 0.000 1.527 8 G HN 0.303 8.737 8.290 0.240 0.000 0.612 9 S N 2.488 118.248 115.700 0.101 0.000 2.768 9 S HA 0.154 4.679 4.470 0.092 0.000 0.300 9 S C 0.151 174.765 174.600 0.023 0.000 1.122 9 S CA -1.340 56.904 58.200 0.073 0.000 0.995 9 S CB 1.877 65.099 63.200 0.036 0.000 1.195 9 S HN -0.560 7.746 8.310 0.089 0.058 0.547 10 T N 0.076 114.631 114.554 0.002 0.000 2.724 10 T HA -0.033 4.318 4.350 0.002 0.000 0.324 10 T C -0.278 174.415 174.700 -0.011 0.000 1.071 10 T CA 0.503 62.600 62.100 -0.006 0.000 1.061 10 T CB 0.389 69.248 68.868 -0.014 0.000 0.990 10 T HN -0.054 8.183 8.240 -0.006 0.000 0.543 11 K N 1.462 121.856 120.400 -0.009 0.000 2.375 11 K HA 0.242 4.556 4.320 -0.010 0.000 0.249 11 K C -0.949 175.646 176.600 -0.009 0.000 0.942 11 K CA -1.184 55.098 56.287 -0.008 0.000 0.806 11 K CB 3.134 35.632 32.500 -0.003 0.000 1.227 11 K HN 0.244 8.489 8.250 -0.008 0.000 0.430 12 T N 4.703 119.252 114.554 -0.008 0.000 2.806 12 T HA 0.243 4.587 4.350 -0.010 0.000 0.290 12 T C 1.064 175.765 174.700 0.001 0.000 0.966 12 T CA -1.604 60.492 62.100 -0.007 0.000 1.060 12 T CB 0.605 69.467 68.868 -0.009 0.000 0.927 12 T HN 0.596 8.832 8.240 -0.007 0.000 0.485 13 N N 5.548 124.249 118.700 0.002 0.000 2.187 13 N HA -0.458 4.289 4.740 0.011 0.000 0.194 13 N C 1.343 176.866 175.510 0.022 0.000 1.002 13 N CA 3.869 56.926 53.050 0.011 0.000 0.882 13 N CB -0.678 37.815 38.487 0.010 0.000 1.003 13 N HN 0.716 9.094 8.380 -0.003 0.000 0.443 14 S N -0.279 115.431 115.700 0.016 0.000 2.355 14 S HA -0.241 4.247 4.470 0.030 0.000 0.222 14 S C 2.257 176.872 174.600 0.024 0.000 1.031 14 S CA 3.720 61.933 58.200 0.021 0.000 0.993 14 S CB -0.588 62.619 63.200 0.012 0.000 0.859 14 S HN 0.130 8.414 8.310 0.008 0.031 0.453 15 E N 1.622 121.831 120.200 0.016 0.000 2.107 15 E HA -0.192 4.168 4.350 0.018 0.000 0.191 15 E C 2.575 179.187 176.600 0.021 0.000 0.982 15 E CA 2.807 59.217 56.400 0.016 0.000 0.809 15 E CB 0.128 29.832 29.700 0.007 0.000 0.756 15 E HN -0.223 8.059 8.360 0.010 0.083 0.459 16 I N -2.627 117.955 120.570 0.020 0.000 2.617 16 I HA -0.256 3.928 4.170 0.023 0.000 0.256 16 I C 2.045 178.185 176.117 0.039 0.000 1.167 16 I CA 3.124 64.439 61.300 0.024 0.000 1.469 16 I CB -0.377 37.633 38.000 0.016 0.000 1.098 16 I HN 0.379 8.490 8.210 0.016 0.108 0.436 17 L N -0.101 121.150 121.223 0.046 0.000 2.109 17 L HA -0.256 4.131 4.340 0.078 0.000 0.207 17 L C 1.124 178.036 176.870 0.071 0.000 1.086 17 L CA 3.858 58.739 54.840 0.070 0.000 0.760 17 L CB -0.777 41.329 42.059 0.080 0.000 0.910 17 L HN 0.104 8.135 8.230 0.039 0.223 0.437 18 E N -0.776 119.457 120.200 0.055 0.000 2.051 18 E HA -0.443 3.941 4.350 0.056 0.000 0.192 18 E C 2.292 178.925 176.600 0.054 0.000 0.991 18 E CA 3.214 59.645 56.400 0.051 0.000 0.799 18 E CB -0.067 29.655 29.700 0.038 0.000 0.748 18 E HN -0.384 7.896 8.360 0.046 0.107 0.449 19 Q N -2.190 117.639 119.800 0.048 0.000 2.269 19 Q HA -0.181 4.189 4.340 0.050 0.000 0.201 19 Q C 2.235 178.274 176.000 0.065 0.000 0.946 19 Q CA 1.823 57.656 55.803 0.050 0.000 0.877 19 Q CB -0.540 28.219 28.738 0.036 0.000 0.963 19 Q HN -0.483 7.812 8.270 0.042 0.000 0.472 20 L N 1.347 122.609 121.223 0.066 0.000 1.991 20 L HA -0.411 4.127 4.340 0.065 -0.159 0.221 20 L C 2.526 179.460 176.870 0.107 0.000 1.079 20 L CA 3.802 58.687 54.840 0.075 0.000 0.778 20 L CB -0.105 41.997 42.059 0.072 0.000 0.893 20 L HN 0.473 8.518 8.230 0.059 0.221 0.437 21 K N -3.067 117.404 120.400 0.119 0.000 2.228 21 K HA -0.140 4.304 4.320 0.207 0.000 0.202 21 K C 3.058 179.737 176.600 0.132 0.000 1.051 21 K CA 2.111 58.491 56.287 0.154 0.000 0.960 21 K CB -0.316 32.271 32.500 0.144 0.000 0.743 21 K HN -0.680 7.633 8.250 0.105 0.000 0.458 22 Q N -2.505 117.353 119.800 0.097 0.000 2.368 22 Q HA -0.245 4.138 4.340 0.071 0.000 0.210 22 Q C 0.737 176.787 176.000 0.084 0.000 0.982 22 Q CA 2.524 58.373 55.803 0.077 0.000 0.884 22 Q CB -0.091 28.682 28.738 0.059 0.000 0.933 22 Q HN -0.412 7.779 8.270 0.089 0.132 0.460 23 A N -3.659 119.227 122.820 0.110 0.000 2.066 23 A HA 0.255 4.630 4.320 0.092 0.000 0.198 23 A C 1.291 178.988 177.584 0.188 0.000 1.405 23 A CA 0.935 53.044 52.037 0.120 0.000 0.973 23 A CB 1.393 20.460 19.000 0.111 0.000 1.026 23 A HN -0.525 7.636 8.150 0.122 0.063 0.474 24 S N -0.092 115.763 115.700 0.259 0.000 2.371 24 S HA -0.217 4.603 4.470 0.583 0.000 0.224 24 S C 1.871 176.775 174.600 0.508 0.000 1.029 24 S CA 3.251 61.755 58.200 0.505 0.000 0.978 24 S CB 0.031 63.478 63.200 0.411 0.000 0.833 24 S HN -0.108 8.158 8.310 0.206 0.168 0.466 25 D N 1.816 122.396 120.400 0.300 0.000 2.411 25 D HA -0.140 4.622 4.640 0.204 0.000 0.226 25 D C 1.097 177.436 176.300 0.066 0.000 0.988 25 D CA 1.743 55.849 54.000 0.176 0.000 0.938 25 D CB -0.241 40.637 40.800 0.130 0.000 0.883 25 D HN 0.155 8.533 8.370 0.253 0.145 0.525 26 G N -3.414 105.425 108.800 0.065 0.000 2.744 26 G HA2 -0.047 3.899 3.960 -0.024 0.000 0.211 26 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.211 26 G C -0.220 174.622 174.900 -0.096 0.000 1.146 26 G CA 0.033 45.125 45.100 -0.013 0.000 0.787 26 G HN -0.710 7.546 8.290 0.134 0.115 0.534 27 L N 1.476 122.628 121.223 -0.118 0.000 2.324 27 L HA 0.213 4.384 4.340 -0.283 0.000 0.274 27 L C -1.054 175.512 176.870 -0.506 0.000 1.012 27 L CA -1.016 53.661 54.840 -0.273 0.000 0.859 27 L CB 0.898 42.811 42.059 -0.243 0.000 1.224 27 L HN -0.231 7.840 8.230 -0.002 0.157 0.429 28 L N 3.008 124.001 121.223 -0.384 0.000 2.473 28 L HA -0.032 4.034 4.340 -0.455 0.000 0.268 28 L C -0.677 175.964 176.870 -0.382 0.000 1.215 28 L CA 0.790 55.402 54.840 -0.380 0.000 0.823 28 L CB 1.196 43.129 42.059 -0.210 0.000 1.099 28 L HN 0.199 8.259 8.230 -0.284 0.000 0.483 29 F N 5.799 125.492 119.950 -0.428 0.000 2.434 29 F HA 0.276 4.637 4.527 -0.277 0.000 0.367 29 F C -1.835 173.913 175.800 -0.087 0.000 1.093 29 F CA -1.031 56.798 58.000 -0.285 0.000 1.085 29 F CB 2.216 41.040 39.000 -0.293 0.000 1.322 29 F HN 0.466 8.688 8.300 -0.129 0.000 0.452 30 M N 4.720 124.259 119.600 -0.103 0.000 2.268 30 M HA 0.387 4.948 4.480 0.135 0.000 0.340 30 M C -1.245 175.050 176.300 -0.008 0.000 1.099 30 M CA -2.042 53.262 55.300 0.006 0.000 1.053 30 M CB -1.121 31.450 32.600 -0.048 0.000 1.284 30 M HN 0.376 8.491 8.290 -0.291 0.000 0.410 31 S N 5.924 121.695 115.700 0.118 0.000 2.320 31 S HA -0.161 4.333 4.470 0.040 0.000 0.180 31 S C 0.716 175.387 174.600 0.118 0.000 1.145 31 S CA 2.052 60.331 58.200 0.131 0.000 1.444 31 S CB 0.524 63.904 63.200 0.299 0.000 0.843 31 S HN 0.283 8.735 8.310 0.237 0.000 0.406 32 E N -0.921 119.372 120.200 0.155 0.000 2.435 32 E HA 0.038 4.444 4.350 0.094 0.000 0.195 32 E C -0.801 175.874 176.600 0.124 0.000 1.029 32 E CA 1.038 57.510 56.400 0.120 0.000 0.865 32 E CB 0.134 29.904 29.700 0.117 0.000 0.833 32 E HN 0.183 8.662 8.360 0.197 0.000 0.510 33 S N -1.716 114.088 115.700 0.174 0.000 4.094 33 S HA 0.198 4.753 4.470 0.142 0.000 0.236 33 S C -1.839 172.856 174.600 0.157 0.000 1.056 33 S CA -0.816 57.508 58.200 0.207 0.000 1.564 33 S CB 1.412 64.856 63.200 0.407 0.000 1.097 33 S HN -0.692 7.682 8.310 0.199 0.055 0.734 34 E N -0.407 119.889 120.200 0.160 0.000 2.499 34 E HA 0.111 4.498 4.350 0.063 0.000 0.327 34 E C -2.223 174.269 176.600 -0.182 0.000 0.929 34 E CA 0.247 56.645 56.400 -0.002 0.000 0.788 34 E CB 1.519 31.157 29.700 -0.104 0.000 1.452 34 E HN 0.093 8.614 8.360 0.268 0.000 0.387 35 Y N 2.997 123.321 120.300 0.040 0.000 2.504 35 Y HA 0.377 4.948 4.550 0.034 0.000 0.344 35 Y C -2.682 173.236 175.900 0.031 0.000 1.023 35 Y CA -2.532 55.599 58.100 0.052 0.000 1.020 35 Y CB 3.602 42.120 38.460 0.097 0.000 1.282 35 Y HN -0.200 8.236 8.280 0.260 0.000 0.454 36 P HA 0.183 4.558 4.420 -0.075 0.000 0.284 36 P C -1.447 175.978 177.300 0.207 0.000 1.258 36 P CA -0.982 62.156 63.100 0.063 0.000 0.824 36 P CB 0.851 32.575 31.700 0.039 0.000 1.038 37 F N 0.084 120.121 119.950 0.145 0.000 2.545 37 F HA 0.008 4.792 4.527 0.171 -0.154 0.348 37 F C 1.096 176.966 175.800 0.117 0.000 1.163 37 F CA -0.080 58.011 58.000 0.151 0.000 1.331 37 F CB 0.434 39.532 39.000 0.165 0.000 1.138 37 F HN 0.239 8.503 8.300 -0.061 0.000 0.602 38 E N 1.282 121.667 120.200 0.308 0.000 2.466 38 E HA 0.205 4.653 4.350 0.164 0.000 0.308 38 E C -2.098 174.577 176.600 0.124 0.000 0.933 38 E CA -0.490 55.999 56.400 0.150 0.000 0.800 38 E CB 2.757 32.485 29.700 0.047 0.000 1.434 38 E HN -0.145 8.414 8.360 0.332 0.000 0.389 39 V N 5.427 125.455 119.914 0.190 0.000 2.775 39 V HA 0.590 5.210 4.120 0.395 -0.262 0.299 39 V C -1.346 174.996 176.094 0.413 0.000 1.062 39 V CA -1.051 61.427 62.300 0.296 0.000 1.063 39 V CB 1.105 33.045 31.823 0.195 0.000 0.994 39 V HN 0.417 8.712 8.190 0.175 0.000 0.483 40 F N 3.655 123.676 119.950 0.119 0.000 2.604 40 F HA 0.292 4.854 4.527 0.059 0.000 0.316 40 F C -2.232 173.684 175.800 0.193 0.000 1.136 40 F CA -2.710 55.350 58.000 0.100 0.000 0.989 40 F CB 1.221 40.241 39.000 0.034 0.000 1.258 40 F HN 0.727 9.407 8.300 0.818 0.111 0.451 41 L N -0.407 120.881 121.223 0.108 0.000 2.349 41 L HA 0.227 4.743 4.340 0.087 -0.124 0.275 41 L C -1.585 175.280 176.870 -0.008 0.000 1.115 41 L CA 0.018 54.892 54.840 0.057 0.000 0.820 41 L CB 0.994 43.076 42.059 0.038 0.000 1.135 41 L HN 0.141 8.448 8.230 0.129 0.000 0.445 42 W N 4.316 125.445 121.300 -0.285 0.000 2.278 42 W HA 0.285 4.771 4.660 -0.289 0.000 0.317 42 W C 0.038 176.455 176.519 -0.169 0.000 1.030 42 W CA -0.805 56.374 57.345 -0.277 0.000 1.334 42 W CB 0.083 29.341 29.460 -0.338 0.000 1.215 42 W HN 0.318 8.494 8.180 0.215 0.133 0.405 43 E N 5.711 125.901 120.200 -0.017 0.000 2.110 43 E HA -0.282 4.266 4.350 -0.006 -0.201 0.193 43 E C 0.526 177.128 176.600 0.003 0.000 0.988 43 E CA 2.597 58.986 56.400 -0.018 0.000 0.804 43 E CB -0.336 29.332 29.700 -0.052 0.000 0.745 43 E HN 0.054 8.347 8.360 -0.112 0.000 0.458 44 G N -1.683 107.124 108.800 0.012 0.000 2.848 44 G HA2 -0.093 3.869 3.960 0.003 0.000 0.208 44 G HA3 -0.093 3.881 3.960 0.024 0.000 0.208 44 G C -0.349 174.583 174.900 0.052 0.000 1.152 44 G CA -0.252 44.863 45.100 0.025 0.000 0.789 44 G HN 0.253 8.534 8.290 -0.015 0.000 0.531 45 S N 0.926 116.673 115.700 0.078 0.000 2.758 45 S HA 0.226 4.693 4.470 -0.005 0.000 0.292 45 S C -1.413 173.182 174.600 -0.009 0.000 1.131 45 S CA -0.804 57.412 58.200 0.026 0.000 0.997 45 S CB 1.954 65.167 63.200 0.022 0.000 1.111 45 S HN -0.530 7.616 8.310 0.101 0.225 0.552 46 A N -1.873 120.922 122.820 -0.042 0.000 2.549 46 A HA 0.023 4.319 4.320 -0.041 0.000 0.308 46 A C -3.247 174.304 177.584 -0.054 0.000 0.881 46 A CA -0.594 51.419 52.037 -0.041 0.000 0.562 46 A CB -0.478 18.505 19.000 -0.028 0.000 1.429 46 A HN 0.056 8.166 8.150 -0.067 0.000 0.463 47 P HA 0.091 4.471 4.420 -0.068 0.000 0.254 47 P C -2.124 175.140 177.300 -0.060 0.000 1.186 47 P CA -0.601 62.464 63.100 -0.058 0.000 0.868 47 P CB -0.776 30.896 31.700 -0.046 0.000 0.856 48 P HA 0.010 4.394 4.420 -0.061 0.000 0.211 48 P C -0.450 176.806 177.300 -0.073 0.000 1.188 48 P CA 0.878 63.933 63.100 -0.075 0.000 0.904 48 P CB 0.213 31.858 31.700 -0.092 0.000 0.765 49 V N -1.011 118.847 119.914 -0.092 0.000 2.487 49 V HA 0.364 4.405 4.120 -0.131 0.000 0.298 49 V C -2.025 173.955 176.094 -0.191 0.000 1.028 49 V CA -0.975 61.242 62.300 -0.138 0.000 0.860 49 V CB 1.952 33.690 31.823 -0.143 0.000 0.991 49 V HN -0.471 7.669 8.190 -0.082 0.000 0.427 50 T N 7.693 122.112 114.554 -0.226 0.000 2.982 50 T HA 0.133 4.285 4.350 -0.330 0.000 0.321 50 T C -1.383 173.172 174.700 -0.241 0.000 1.229 50 T CA -0.679 61.273 62.100 -0.248 0.000 1.044 50 T CB 2.041 70.839 68.868 -0.117 0.000 1.184 50 T HN -0.106 8.020 8.240 -0.191 0.000 0.477 51 H N 5.446 124.518 119.070 0.003 0.000 3.216 51 H HA -0.035 4.566 4.556 0.074 0.000 0.263 51 H C -0.324 175.042 175.328 0.063 0.000 1.601 51 H CA 0.915 56.983 56.048 0.034 0.000 1.509 51 H CB -1.318 28.435 29.762 -0.015 0.000 1.759 51 H HN 0.421 8.543 8.280 -0.263 0.000 0.533 52 E N -2.468 117.833 120.200 0.168 0.000 1.138 52 E HA -0.133 4.316 4.350 0.165 0.000 0.200 52 E C -0.005 176.533 176.600 -0.104 0.000 0.797 52 E CA 0.404 56.844 56.400 0.066 0.000 0.854 52 E CB 0.270 29.963 29.700 -0.012 0.000 4.724 52 E HN -0.112 8.324 8.360 0.169 0.025 0.561 53 I N 0.995 121.490 120.570 -0.126 0.000 2.074 53 I HA -0.454 3.625 4.170 -0.152 0.000 0.238 53 I C 1.632 177.582 176.117 -0.279 0.000 1.037 53 I CA 4.264 65.453 61.300 -0.184 0.000 1.301 53 I CB -0.835 37.070 38.000 -0.158 0.000 1.016 53 I HN -0.301 7.874 8.210 -0.059 0.000 0.400 54 V N -3.457 116.105 119.914 -0.586 0.000 2.439 54 V HA -0.398 3.436 4.120 -0.477 0.000 0.253 54 V C 2.074 177.930 176.094 -0.396 0.000 1.074 54 V CA 3.959 65.767 62.300 -0.820 0.000 1.076 54 V CB -0.288 30.335 31.823 -2.000 0.000 0.664 54 V HN 0.057 7.860 8.190 -0.645 0.000 0.461 55 L N -4.021 116.987 121.223 -0.359 0.000 2.109 55 L HA -0.269 4.118 4.340 0.077 0.000 0.207 55 L C 2.165 179.069 176.870 0.056 0.000 1.086 55 L CA 2.334 57.162 54.840 -0.020 0.000 0.760 55 L CB -0.334 41.778 42.059 0.088 0.000 0.910 55 L HN -0.516 7.289 8.230 -0.497 0.126 0.437 56 Q N -5.065 114.686 119.800 -0.083 0.000 2.437 56 Q HA -0.196 4.115 4.340 -0.048 0.000 0.210 56 Q C 1.316 177.366 176.000 0.083 0.000 0.972 56 Q CA 1.760 57.525 55.803 -0.063 0.000 0.903 56 Q CB -0.957 27.683 28.738 -0.164 0.000 0.967 56 Q HN 0.048 8.010 8.270 -0.154 0.215 0.486 57 Q N -3.286 116.572 119.800 0.098 0.000 2.349 57 Q HA 0.065 4.463 4.340 0.096 0.000 0.209 57 Q C 0.736 176.832 176.000 0.161 0.000 0.920 57 Q CA 1.908 57.792 55.803 0.135 0.000 0.901 57 Q CB 0.996 29.855 28.738 0.202 0.000 1.021 57 Q HN -0.496 7.610 8.270 0.066 0.203 0.519 58 T N -1.176 113.516 114.554 0.230 0.000 3.031 58 T HA 0.070 4.520 4.350 0.167 0.000 0.236 58 T C 1.149 176.008 174.700 0.265 0.000 1.005 58 T CA 1.067 63.310 62.100 0.239 0.000 1.230 58 T CB 0.439 69.517 68.868 0.350 0.000 0.913 58 T HN -0.408 7.875 8.240 0.237 0.099 0.419 59 G N -0.536 108.489 108.800 0.376 0.000 2.732 59 G HA2 0.151 4.347 3.960 0.394 0.000 0.206 59 G HA3 0.151 4.707 3.960 0.994 0.000 0.206 59 G C -1.062 174.149 174.900 0.517 0.000 1.253 59 G CA 0.070 45.502 45.100 0.554 0.000 0.796 59 G HN -0.285 8.221 8.290 0.359 0.000 0.616 60 H N -2.991 116.299 119.070 0.367 0.000 1.798 60 H HA -0.081 4.610 4.556 0.121 -0.062 0.115 60 H C 0.150 175.589 175.328 0.186 0.000 0.926 60 H CA 0.342 56.483 56.048 0.155 0.000 0.414 60 H CB 0.908 30.678 29.762 0.013 0.000 0.315 60 H HN -0.144 8.555 8.280 0.699 0.000 0.209 61 G N -0.588 108.517 108.800 0.508 0.000 5.431 61 G HA2 -0.528 3.985 3.960 0.923 0.000 0.322 61 G HA3 -0.528 3.643 3.960 0.351 0.000 0.322 61 G C -0.167 174.823 174.900 0.151 0.000 1.370 61 G CA 1.572 46.958 45.100 0.477 0.000 0.963 61 G HN 0.348 9.114 8.290 0.794 0.000 0.797 62 Q N 2.302 122.163 119.800 0.102 0.000 3.223 62 Q HA -0.069 4.294 4.340 0.038 0.000 0.299 62 Q C -1.464 174.562 176.000 0.043 0.000 1.385 62 Q CA 0.097 55.931 55.803 0.053 0.000 0.942 62 Q CB -1.570 27.197 28.738 0.048 0.000 1.748 62 Q HN -0.087 8.211 8.270 0.101 0.033 0.523 63 D N -1.068 119.302 120.400 -0.049 0.000 1.729 63 D HA -0.006 4.598 4.640 -0.060 0.000 0.797 63 D C -1.426 174.726 176.300 -0.246 0.000 0.500 63 D CA 0.583 54.528 54.000 -0.093 0.000 1.326 63 D CB 1.786 42.573 40.800 -0.022 0.000 1.139 63 D HN 0.057 8.292 8.370 -0.114 0.068 0.378 64 A N -0.201 122.314 122.820 -0.508 0.000 2.420 64 A HA 0.506 4.541 4.320 -0.474 0.000 0.291 64 A C -2.543 174.769 177.584 -0.454 0.000 1.228 64 A CA -1.847 49.719 52.037 -0.786 0.000 0.933 64 A CB 0.280 18.071 19.000 -2.015 0.000 1.428 64 A HN -0.710 7.124 8.150 -0.527 0.000 0.493 65 P HA 0.046 4.484 4.420 0.030 0.000 0.269 65 P C -1.768 175.729 177.300 0.329 0.000 1.461 65 P CA 0.263 63.423 63.100 0.100 0.000 0.809 65 P CB -0.991 30.792 31.700 0.139 0.000 1.503 66 F N -1.462 118.490 119.950 0.002 0.000 2.403 66 F HA 0.300 4.884 4.527 -0.026 -0.072 0.326 66 F C -0.055 175.733 175.800 -0.021 0.000 1.099 66 F CA -3.218 54.778 58.000 -0.007 0.000 1.036 66 F CB 1.982 40.996 39.000 0.023 0.000 1.336 66 F HN -0.829 7.251 8.300 -0.025 0.205 0.497 67 K N -1.386 119.132 120.400 0.197 0.000 2.571 67 K HA 0.311 4.680 4.320 0.082 0.000 0.252 67 K C -2.020 174.600 176.600 0.034 0.000 0.956 67 K CA -0.524 55.803 56.287 0.066 0.000 0.822 67 K CB 3.984 36.466 32.500 -0.030 0.000 1.286 67 K HN 0.504 8.873 8.250 0.198 0.000 0.439 68 V N 6.528 126.471 119.914 0.048 0.000 2.370 68 V HA -0.045 4.131 4.120 0.093 0.000 0.257 68 V C -0.650 175.366 176.094 -0.131 0.000 1.064 68 V CA 0.611 62.931 62.300 0.034 0.000 0.975 68 V CB -1.222 30.684 31.823 0.139 0.000 1.067 68 V HN 0.365 8.589 8.190 0.057 0.000 0.485 69 V N 6.054 125.807 119.914 -0.268 0.000 3.229 69 V HA 0.256 4.240 4.120 -0.227 0.000 0.310 69 V C -1.578 174.284 176.094 -0.386 0.000 1.206 69 V CA -2.858 59.273 62.300 -0.281 0.000 1.051 69 V CB 2.374 34.045 31.823 -0.252 0.000 1.183 69 V HN 0.390 8.389 8.190 -0.317 0.000 0.466 70 D N -2.690 117.543 120.400 -0.278 0.000 2.433 70 D HA 0.303 4.663 4.640 -0.415 0.031 0.236 70 D C 0.104 176.244 176.300 -0.266 0.000 1.026 70 D CA -0.676 53.149 54.000 -0.293 0.000 0.884 70 D CB 3.014 43.703 40.800 -0.184 0.000 1.384 70 D HN -0.283 7.968 8.370 -0.197 0.000 0.477 71 I N 1.491 121.859 120.570 -0.338 0.000 2.151 71 I HA -0.526 3.243 4.170 -0.669 0.000 0.243 71 I C 0.488 176.520 176.117 -0.140 0.000 1.080 71 I CA 4.233 65.308 61.300 -0.374 0.000 1.339 71 I CB 0.489 38.296 38.000 -0.322 0.000 1.039 71 I HN 0.639 8.525 8.210 -0.342 0.119 0.409 72 D N -1.640 118.697 120.400 -0.105 0.000 2.144 72 D HA -0.345 4.275 4.640 -0.033 0.000 0.200 72 D C 2.114 178.406 176.300 -0.014 0.000 0.978 72 D CA 3.500 57.471 54.000 -0.048 0.000 0.833 72 D CB -0.472 40.296 40.800 -0.053 0.000 0.961 72 D HN 0.078 8.365 8.370 -0.134 0.003 0.470 73 S N -0.586 115.098 115.700 -0.027 0.000 2.338 73 S HA -0.250 4.222 4.470 0.004 0.000 0.218 73 S C 1.848 176.539 174.600 0.151 0.000 1.032 73 S CA 3.183 61.391 58.200 0.013 0.000 0.999 73 S CB -0.168 63.001 63.200 -0.051 0.000 0.905 73 S HN -0.221 7.911 8.310 -0.077 0.132 0.439 74 F N 2.631 122.563 119.950 -0.031 0.000 2.123 74 F HA -0.060 4.532 4.527 0.107 0.000 0.289 74 F C 1.364 177.355 175.800 0.319 0.000 1.099 74 F CA 2.353 60.422 58.000 0.114 0.000 1.234 74 F CB 0.160 39.206 39.000 0.078 0.000 1.034 74 F HN 0.426 8.713 8.300 0.148 0.102 0.479 75 F N -4.507 115.391 119.950 -0.086 0.000 2.325 75 F HA -0.311 4.132 4.527 -0.140 0.000 0.299 75 F C 1.862 177.562 175.800 -0.167 0.000 1.090 75 F CA 0.989 58.879 58.000 -0.184 0.000 1.392 75 F CB -0.399 38.439 39.000 -0.269 0.000 1.053 75 F HN -0.482 7.987 8.300 0.281 0.000 0.521 76 S N -1.283 114.458 115.700 0.067 0.000 2.406 76 S HA -0.124 4.281 4.470 -0.108 0.000 0.224 76 S C 1.632 176.221 174.600 -0.018 0.000 1.030 76 S CA 2.050 60.233 58.200 -0.029 0.000 0.958 76 S CB 0.366 63.554 63.200 -0.021 0.000 0.811 76 S HN -0.095 8.165 8.310 0.103 0.112 0.489 77 R N 1.950 122.478 120.500 0.046 0.000 2.285 77 R HA -0.156 4.192 4.340 0.013 0.000 0.213 77 R C -0.150 176.174 176.300 0.040 0.000 1.068 77 R CA 2.090 58.221 56.100 0.051 0.000 1.004 77 R CB -0.330 30.035 30.300 0.109 0.000 0.873 77 R HN -0.700 7.625 8.270 0.092 0.000 0.467 78 A N 0.299 123.129 122.820 0.017 0.000 3.078 78 A HA 0.080 4.401 4.320 0.001 0.000 0.279 78 A C -1.447 176.098 177.584 -0.065 0.000 1.594 78 A CA -0.301 51.719 52.037 -0.027 0.000 1.301 78 A CB -1.340 17.639 19.000 -0.034 0.000 1.162 78 A HN -0.349 7.693 8.150 0.020 0.119 0.585 79 T N -1.913 112.637 114.554 -0.007 0.000 5.250 79 T HA -0.007 4.444 4.350 0.168 0.000 0.326 79 T C -0.534 174.142 174.700 -0.040 0.000 0.922 79 T CA -0.291 61.841 62.100 0.053 0.000 0.461 79 T CB 0.332 69.218 68.868 0.031 0.000 0.619 79 T HN -0.273 7.907 8.240 -0.009 0.054 0.347 80 T N 4.497 119.000 114.554 -0.086 0.000 2.771 80 T HA 0.054 4.293 4.350 -0.186 0.000 0.277 80 T C -1.039 173.391 174.700 -0.449 0.000 0.919 80 T CA -2.067 59.917 62.100 -0.193 0.000 1.163 80 T CB -0.675 68.118 68.868 -0.125 0.000 0.876 80 T HN -0.653 7.564 8.240 -0.037 0.000 0.545 81 P HA 0.214 3.178 4.420 -2.426 0.000 0.290 81 P C -0.383 176.419 177.300 -0.830 0.000 1.276 81 P CA -1.294 61.059 63.100 -1.245 0.000 0.808 81 P CB 1.805 32.981 31.700 -0.874 0.000 0.966 82 Q N 0.856 120.126 119.800 -0.883 0.000 2.491 82 Q HA -0.181 3.728 4.340 -0.718 0.000 0.214 82 Q C 0.002 175.115 176.000 -1.479 0.000 0.970 82 Q CA 1.274 56.485 55.803 -0.987 0.000 0.960 82 Q CB -0.146 28.088 28.738 -0.840 0.000 0.996 82 Q HN 0.243 7.932 8.270 -0.968 0.000 0.524 83 D N -5.012 114.866 120.400 -0.870 0.000 2.337 83 D HA -0.227 4.206 4.640 -0.345 0.000 0.194 83 D C -1.067 175.080 176.300 -0.254 0.000 1.448 83 D CA 2.214 55.895 54.000 -0.532 0.000 1.699 83 D CB -1.492 39.002 40.800 -0.509 0.000 1.398 83 D HN 0.381 8.140 8.370 -0.739 0.168 0.553 84 W N -5.249 116.078 121.300 0.046 0.000 3.278 84 W HA 0.111 4.810 4.660 0.065 0.000 0.308 84 W C 0.226 176.841 176.519 0.160 0.000 1.253 84 W CA -1.517 55.877 57.345 0.082 0.000 1.759 84 W CB -0.830 28.667 29.460 0.062 0.000 1.093 84 W HN -0.972 6.181 8.180 -1.519 0.116 0.648 85 Y N 0.840 121.153 120.300 0.022 0.000 1.790 85 Y HA -0.490 4.112 4.550 0.086 0.000 0.200 85 Y C -0.088 175.874 175.900 0.104 0.000 1.089 85 Y CA 2.396 60.530 58.100 0.057 0.000 0.953 85 Y CB -0.204 38.247 38.460 -0.015 0.000 0.794 85 Y HN -0.336 7.865 8.280 -0.018 0.069 0.558 86 E N -5.469 114.871 120.200 0.233 0.000 2.390 86 E HA 0.131 4.552 4.350 0.118 0.000 0.277 86 E C -0.065 176.602 176.600 0.113 0.000 0.939 86 E CA -1.540 54.933 56.400 0.121 0.000 0.769 86 E CB 3.132 32.856 29.700 0.040 0.000 1.251 86 E HN -0.582 7.950 8.360 0.287 0.000 0.450 87 D N 1.393 121.843 120.400 0.084 0.000 2.149 87 D HA -0.397 4.292 4.640 0.081 0.000 0.198 87 D C 1.405 177.741 176.300 0.060 0.000 0.990 87 D CA 4.474 58.516 54.000 0.070 0.000 0.839 87 D CB 0.173 41.004 40.800 0.052 0.000 0.948 87 D HN 0.441 8.854 8.370 0.072 0.000 0.460 88 E N -1.526 118.705 120.200 0.051 0.000 2.057 88 E HA -0.111 4.263 4.350 0.041 0.000 0.190 88 E C 1.675 178.311 176.600 0.059 0.000 0.969 88 E CA 2.418 58.844 56.400 0.043 0.000 0.812 88 E CB -0.697 29.018 29.700 0.024 0.000 0.777 88 E HN 0.170 8.541 8.360 0.047 0.016 0.455 89 E N -0.213 120.030 120.200 0.072 0.000 2.267 89 E HA -0.318 4.090 4.350 0.098 0.000 0.197 89 E C 2.528 179.225 176.600 0.162 0.000 0.998 89 E CA 2.814 59.285 56.400 0.118 0.000 0.830 89 E CB -0.785 28.982 29.700 0.111 0.000 0.751 89 E HN 0.334 8.728 8.360 0.056 0.000 0.491 90 N N 0.352 119.128 118.700 0.127 0.000 2.018 90 N HA -0.305 4.485 4.740 0.084 0.000 0.196 90 N C 1.750 177.297 175.510 0.062 0.000 1.043 90 N CA 3.447 56.549 53.050 0.088 0.000 0.856 90 N CB -0.097 38.432 38.487 0.070 0.000 1.042 90 N HN 0.435 8.749 8.380 0.113 0.134 0.423 91 A N -0.697 122.159 122.820 0.059 0.000 2.021 91 A HA -0.056 4.289 4.320 0.041 0.000 0.216 91 A C 2.303 179.926 177.584 0.064 0.000 1.163 91 A CA 2.310 54.377 52.037 0.050 0.000 0.676 91 A CB -0.433 18.591 19.000 0.041 0.000 0.818 91 A HN -0.469 7.718 8.150 0.061 0.000 0.453 92 V N -0.235 119.723 119.914 0.075 0.000 2.358 92 V HA -0.421 3.741 4.120 0.069 0.000 0.246 92 V C 1.418 177.584 176.094 0.120 0.000 1.047 92 V CA 4.808 67.156 62.300 0.080 0.000 1.035 92 V CB -0.146 31.712 31.823 0.059 0.000 0.658 92 V HN 0.379 8.413 8.190 0.074 0.200 0.452 93 V N 0.115 120.121 119.914 0.153 0.000 2.287 93 V HA -0.513 3.758 4.120 0.252 0.000 0.248 93 V C 0.983 177.170 176.094 0.156 0.000 1.053 93 V CA 3.830 66.252 62.300 0.204 0.000 1.027 93 V CB -0.283 31.683 31.823 0.238 0.000 0.646 93 V HN 0.521 8.639 8.190 0.149 0.161 0.447 94 A N -3.328 119.547 122.820 0.092 0.000 2.024 94 A HA -0.248 4.255 4.320 0.039 -0.160 0.220 94 A C 1.684 179.321 177.584 0.089 0.000 1.164 94 A CA 2.919 54.993 52.037 0.061 0.000 0.643 94 A CB -0.624 18.395 19.000 0.033 0.000 0.806 94 A HN -0.454 7.744 8.150 0.080 0.000 0.451 95 K N -1.109 119.361 120.400 0.118 0.000 2.001 95 K HA -0.274 4.107 4.320 0.101 0.000 0.208 95 K C 2.118 178.847 176.600 0.214 0.000 1.048 95 K CA 2.271 58.638 56.287 0.132 0.000 0.932 95 K CB -0.798 31.770 32.500 0.114 0.000 0.715 95 K HN -0.809 7.355 8.250 0.115 0.155 0.437 96 F N 0.910 120.896 119.950 0.059 0.000 2.085 96 F HA -0.481 4.096 4.527 0.083 0.000 0.299 96 F C 2.099 177.953 175.800 0.090 0.000 1.096 96 F CA 2.108 60.155 58.000 0.078 0.000 1.227 96 F CB -0.474 38.570 39.000 0.074 0.000 0.983 96 F HN -0.592 7.903 8.300 0.324 0.000 0.482 97 Q N -2.322 117.510 119.800 0.053 0.000 2.030 97 Q HA -0.456 3.764 4.340 -0.199 0.000 0.204 97 Q C 2.209 178.213 176.000 0.007 0.000 0.986 97 Q CA 3.153 58.917 55.803 -0.064 0.000 0.843 97 Q CB -0.115 28.602 28.738 -0.035 0.000 0.904 97 Q HN -0.703 7.644 8.270 0.128 -0.000 0.420 98 K N 0.654 121.086 120.400 0.052 0.000 1.973 98 K HA -0.277 4.186 4.320 0.030 -0.125 0.212 98 K C 2.392 179.037 176.600 0.074 0.000 1.047 98 K CA 3.039 59.358 56.287 0.052 0.000 0.937 98 K CB 0.113 32.647 32.500 0.056 0.000 0.721 98 K HN -0.620 7.611 8.250 0.068 0.061 0.440 99 L N -1.224 120.069 121.223 0.117 0.000 2.261 99 L HA -0.280 4.171 4.340 0.096 -0.054 0.216 99 L C 1.761 178.722 176.870 0.150 0.000 1.114 99 L CA 2.714 57.633 54.840 0.132 0.000 0.777 99 L CB -0.289 41.865 42.059 0.158 0.000 0.910 99 L HN 0.413 8.605 8.230 0.134 0.118 0.440 100 L N -1.237 120.087 121.223 0.168 0.000 1.961 100 L HA -0.405 4.077 4.340 0.235 0.000 0.210 100 L C 1.451 178.359 176.870 0.062 0.000 1.072 100 L CA 3.771 58.699 54.840 0.147 0.000 0.749 100 L CB -0.364 41.727 42.059 0.053 0.000 0.889 100 L HN -0.382 7.809 8.230 0.162 0.136 0.432 101 E N -1.798 118.418 120.200 0.027 0.000 2.075 101 E HA -0.210 4.127 4.350 -0.021 0.000 0.190 101 E C 2.387 178.991 176.600 0.007 0.000 0.969 101 E CA 2.789 59.186 56.400 -0.005 0.000 0.815 101 E CB 0.054 29.738 29.700 -0.028 0.000 0.776 101 E HN -0.726 7.650 8.360 0.027 0.000 0.457 102 V N 0.431 120.356 119.914 0.019 0.000 2.591 102 V HA -0.285 3.841 4.120 0.010 0.000 0.249 102 V C 1.680 177.792 176.094 0.031 0.000 1.053 102 V CA 3.974 66.287 62.300 0.020 0.000 1.068 102 V CB 0.514 32.350 31.823 0.022 0.000 0.689 102 V HN 0.249 8.454 8.190 0.024 0.000 0.462 103 I N -2.643 117.957 120.570 0.050 0.000 3.081 103 I HA -0.208 3.988 4.170 0.044 0.000 0.274 103 I C 0.851 177.005 176.117 0.061 0.000 1.178 103 I CA 2.146 63.481 61.300 0.057 0.000 1.460 103 I CB 0.180 38.224 38.000 0.074 0.000 1.137 103 I HN -0.846 7.284 8.210 0.060 0.116 0.443 104 K N -1.292 119.149 120.400 0.068 0.000 2.063 104 K HA -0.014 4.352 4.320 0.077 0.000 0.204 104 K C 2.387 179.009 176.600 0.036 0.000 1.039 104 K CA 2.755 59.082 56.287 0.066 0.000 0.957 104 K CB 0.329 32.875 32.500 0.076 0.000 0.764 104 K HN -0.008 8.117 8.250 0.071 0.168 0.447 105 S N -0.712 114.996 115.700 0.014 0.000 2.345 105 S HA -0.250 4.222 4.470 0.003 0.000 0.219 105 S C 0.420 175.022 174.600 0.004 0.000 1.031 105 S CA 3.700 61.900 58.200 -0.001 0.000 0.984 105 S CB 0.644 63.827 63.200 -0.028 0.000 0.874 105 S HN -0.591 7.727 8.310 0.012 0.000 0.451 106 N N -4.674 114.028 118.700 0.004 0.000 2.932 106 N HA -0.406 4.454 4.740 0.006 -0.117 0.227 106 N C -1.155 174.352 175.510 -0.004 0.000 0.854 106 N CA 1.714 54.767 53.050 0.004 0.000 1.064 106 N CB -0.310 38.182 38.487 0.009 0.000 1.029 106 N HN 0.237 8.514 8.380 0.005 0.106 0.619 107 L N -8.033 113.183 121.223 -0.011 0.000 2.431 107 L HA 0.261 4.591 4.340 -0.015 0.000 0.260 107 L C -0.659 176.194 176.870 -0.029 0.000 1.098 107 L CA -1.659 53.170 54.840 -0.019 0.000 0.800 107 L CB 1.077 43.123 42.059 -0.020 0.000 1.210 107 L HN -0.914 7.103 8.230 -0.011 0.206 0.465 108 K N -0.133 120.246 120.400 -0.034 0.000 2.441 108 K HA -0.339 3.960 4.320 -0.034 0.000 0.273 108 K C -0.300 176.266 176.600 -0.056 0.000 1.090 108 K CA 0.601 56.864 56.287 -0.041 0.000 1.158 108 K CB -0.453 32.021 32.500 -0.044 0.000 0.847 108 K HN 0.341 8.572 8.250 -0.031 0.000 0.483 109 N N 5.691 124.358 118.700 -0.056 0.000 1.916 109 N HA -0.266 4.430 4.740 -0.073 0.000 0.307 109 N C -1.790 173.654 175.510 -0.110 0.000 1.322 109 N CA 0.310 53.314 53.050 -0.076 0.000 0.808 109 N CB -0.198 38.248 38.487 -0.069 0.000 1.056 109 N HN 0.169 8.522 8.380 -0.044 0.000 0.499 110 P HA -0.086 4.382 4.420 -0.150 -0.138 0.270 110 P C -1.189 175.954 177.300 -0.261 0.000 1.223 110 P CA 0.097 63.089 63.100 -0.180 0.000 0.785 110 P CB 0.968 32.556 31.700 -0.187 0.000 0.923 111 Q N -0.688 118.916 119.800 -0.327 0.000 2.307 111 Q HA 0.309 4.449 4.340 -0.452 -0.071 0.262 111 Q C -0.355 175.147 176.000 -0.830 0.000 0.961 111 Q CA -1.250 54.202 55.803 -0.584 0.000 0.882 111 Q CB 1.782 30.107 28.738 -0.688 0.000 1.264 111 Q HN -0.213 7.867 8.270 -0.233 0.050 0.446 112 V N 6.279 125.776 119.914 -0.694 0.000 2.397 112 V HA -0.177 3.731 4.120 -0.499 -0.087 0.262 112 V C -1.491 174.273 176.094 -0.549 0.000 1.047 112 V CA 1.103 63.067 62.300 -0.559 0.000 1.003 112 V CB 0.161 31.738 31.823 -0.408 0.000 1.037 112 V HN 0.692 8.486 8.190 -0.566 0.056 0.480 113 Y N 7.881 128.083 120.300 -0.162 0.000 2.369 113 Y HA 0.248 4.718 4.550 -0.133 0.000 0.337 113 Y C -0.426 175.327 175.900 -0.244 0.000 0.961 113 Y CA -1.339 56.670 58.100 -0.153 0.000 1.186 113 Y CB 0.913 39.307 38.460 -0.110 0.000 1.139 113 Y HN 0.321 8.484 8.280 -0.053 0.085 0.494 114 R N 3.389 123.821 120.500 -0.114 0.000 2.338 114 R HA 0.464 4.757 4.340 -0.306 -0.137 0.317 114 R C -1.465 174.658 176.300 -0.295 0.000 0.968 114 R CA -1.352 54.617 56.100 -0.218 0.000 0.849 114 R CB 1.374 31.571 30.300 -0.171 0.000 1.128 114 R HN 0.261 8.486 8.270 -0.074 0.000 0.448 115 L N -0.237 120.634 121.223 -0.587 0.000 2.415 115 L HA 0.438 3.964 4.340 -1.357 0.000 0.268 115 L C -0.976 175.404 176.870 -0.817 0.000 0.984 115 L CA -0.854 53.180 54.840 -1.343 0.000 0.853 115 L CB 0.860 41.739 42.059 -1.967 0.000 1.215 115 L HN 0.055 7.904 8.230 -0.566 0.041 0.419 116 G N 1.838 110.581 108.800 -0.095 0.000 2.368 116 G HA2 -0.075 4.166 3.960 0.469 0.000 0.302 116 G HA3 -0.075 3.902 3.960 0.028 0.000 0.302 116 G C -1.980 173.036 174.900 0.195 0.000 1.329 116 G CA 0.071 45.282 45.100 0.185 0.000 0.935 116 G HN -0.305 8.213 8.290 0.381 0.000 0.590 117 E N 0.167 120.452 120.200 0.142 0.000 2.256 117 E HA 0.273 4.750 4.350 0.089 -0.074 0.267 117 E C -0.125 176.513 176.600 0.064 0.000 0.892 117 E CA -1.645 54.811 56.400 0.094 0.000 0.775 117 E CB 2.180 31.930 29.700 0.084 0.000 1.207 117 E HN 0.089 8.532 8.360 0.139 0.000 0.420 118 V N -2.083 117.862 119.914 0.052 0.000 0.497 118 V HA -0.425 3.722 4.120 0.044 0.000 0.072 118 V C -1.727 174.394 176.094 0.045 0.000 2.746 118 V CA 2.715 65.043 62.300 0.046 0.000 3.772 118 V CB -0.386 31.463 31.823 0.045 0.000 1.136 118 V HN 0.583 8.828 8.190 0.051 -0.023 1.139 119 E N -4.848 115.375 120.200 0.038 0.000 2.846 119 E HA 0.151 4.622 4.350 0.029 -0.104 0.363 119 E C -1.837 174.756 176.600 -0.013 0.000 0.933 119 E CA -0.825 55.589 56.400 0.022 0.000 0.766 119 E CB 1.178 30.896 29.700 0.030 0.000 1.404 119 E HN -0.752 7.462 8.360 0.042 0.172 0.408 120 L N -2.264 118.937 121.223 -0.037 0.000 2.334 120 L HA 0.540 4.918 4.340 -0.128 -0.115 0.272 120 L C -1.594 175.169 176.870 -0.177 0.000 1.020 120 L CA -2.258 52.514 54.840 -0.114 0.000 0.812 120 L CB 2.469 44.468 42.059 -0.099 0.000 1.264 120 L HN -0.102 8.121 8.230 -0.012 0.000 0.439 121 D N -0.350 119.865 120.400 -0.308 0.000 2.233 121 D HA 0.213 4.689 4.640 -0.274 0.000 0.240 121 D C -0.386 175.548 176.300 -0.610 0.000 1.074 121 D CA -0.323 53.433 54.000 -0.407 0.000 0.838 121 D CB 1.277 41.836 40.800 -0.403 0.000 1.124 121 D HN -0.320 7.833 8.370 -0.361 0.000 0.475 122 V N 3.632 123.348 119.914 -0.329 0.000 2.546 122 V HA 0.225 4.337 4.120 -0.250 -0.142 0.284 122 V C -0.737 175.321 176.094 -0.060 0.000 1.050 122 V CA -0.202 61.986 62.300 -0.186 0.000 0.981 122 V CB 1.246 33.134 31.823 0.109 0.000 0.990 122 V HN 0.792 8.877 8.190 -0.174 0.000 0.474 123 Y N 5.524 125.926 120.300 0.170 0.000 2.402 123 Y HA 0.203 5.008 4.550 0.424 0.000 0.325 123 Y C -0.908 175.067 175.900 0.125 0.000 1.009 123 Y CA -2.975 55.321 58.100 0.325 0.000 1.278 123 Y CB 0.728 39.487 38.460 0.499 0.000 1.105 123 Y HN 0.731 8.993 8.280 0.041 0.042 0.476 124 V N 6.453 126.451 119.914 0.140 0.000 2.304 124 V HA 0.473 4.657 4.120 -0.264 -0.223 0.269 124 V C -0.982 175.064 176.094 -0.080 0.000 1.036 124 V CA -0.470 61.726 62.300 -0.174 0.000 0.840 124 V CB 0.009 31.504 31.823 -0.547 0.000 1.036 124 V HN -0.047 8.288 8.190 0.243 0.000 0.466 125 I N 0.852 121.335 120.570 -0.146 0.000 2.534 125 I HA 0.410 4.643 4.170 -0.110 -0.129 0.288 125 I C -1.335 174.677 176.117 -0.175 0.000 1.077 125 I CA -2.417 58.765 61.300 -0.197 0.000 1.051 125 I CB 2.454 40.166 38.000 -0.481 0.000 1.234 125 I HN -0.329 7.805 8.210 -0.127 0.000 0.425 126 G N 3.892 112.618 108.800 -0.123 0.000 2.511 126 G HA2 0.403 4.300 3.960 -0.104 0.000 0.318 126 G HA3 0.403 4.683 3.960 -0.089 -0.373 0.318 126 G C -2.052 172.803 174.900 -0.074 0.000 1.210 126 G CA -1.991 43.050 45.100 -0.098 0.000 0.969 126 G HN 0.258 8.405 8.290 -0.098 0.084 0.484 127 E N -1.933 118.229 120.200 -0.064 0.000 2.342 127 E HA 0.690 5.308 4.350 -0.044 -0.294 0.257 127 E C -0.496 176.084 176.600 -0.034 0.000 1.150 127 E CA -0.532 55.840 56.400 -0.047 0.000 0.926 127 E CB 1.630 31.302 29.700 -0.047 0.000 1.074 127 E HN 0.075 8.395 8.360 -0.067 0.000 0.449 128 T N -2.608 111.930 114.554 -0.026 0.000 2.718 128 T HA 0.362 4.700 4.350 -0.020 0.000 0.306 128 T C -1.437 173.252 174.700 -0.018 0.000 1.485 128 T CA -2.298 59.791 62.100 -0.020 0.000 0.997 128 T CB 2.393 71.252 68.868 -0.015 0.000 1.504 128 T HN -0.211 8.014 8.240 -0.026 0.000 0.497 129 P HA -0.248 4.162 4.420 -0.016 0.000 0.219 129 P C -0.929 176.360 177.300 -0.017 0.000 1.145 129 P CA 2.485 65.575 63.100 -0.017 0.000 0.813 129 P CB -0.283 31.407 31.700 -0.017 0.000 0.771 130 A N -3.990 118.820 122.820 -0.016 0.000 2.016 130 A HA -0.042 4.268 4.320 -0.017 0.000 0.217 130 A C 0.529 178.104 177.584 -0.015 0.000 1.162 130 A CA 0.179 52.207 52.037 -0.015 0.000 0.662 130 A CB 0.580 19.573 19.000 -0.012 0.000 0.812 130 A HN -0.012 8.067 8.150 -0.015 0.061 0.450 131 G N -1.395 107.395 108.800 -0.016 0.000 2.356 131 G HA2 -0.353 3.594 3.960 -0.021 0.000 0.233 131 G HA3 -0.353 3.596 3.960 -0.017 0.000 0.233 131 G C -1.906 172.985 174.900 -0.015 0.000 1.105 131 G CA -0.216 44.873 45.100 -0.018 0.000 0.861 131 G HN 0.319 8.481 8.290 -0.017 0.117 0.493 132 N N -2.648 116.043 118.700 -0.015 0.000 2.710 132 N HA 0.199 5.045 4.740 -0.003 -0.108 0.257 132 N C -1.745 173.755 175.510 -0.017 0.000 1.327 132 N CA -0.469 52.578 53.050 -0.005 0.000 0.861 132 N CB 4.001 42.492 38.487 0.007 0.000 1.532 132 N HN -0.724 7.645 8.380 -0.018 0.000 0.499 133 L N 2.282 123.492 121.223 -0.021 0.000 2.288 133 L HA 0.331 4.823 4.340 -0.085 -0.203 0.283 133 L C -0.949 175.877 176.870 -0.074 0.000 1.072 133 L CA -0.594 54.190 54.840 -0.093 0.000 0.862 133 L CB -0.112 41.814 42.059 -0.221 0.000 1.245 133 L HN 0.014 8.255 8.230 0.018 0.000 0.432 134 A N 4.707 127.505 122.820 -0.037 0.000 2.317 134 A HA 0.669 5.212 4.320 0.043 -0.197 0.327 134 A C -1.096 176.491 177.584 0.006 0.000 1.178 134 A CA -2.003 50.041 52.037 0.013 0.000 0.817 134 A CB 2.801 21.823 19.000 0.037 0.000 1.189 134 A HN 0.965 9.023 8.150 -0.038 0.069 0.489 135 G N 0.797 109.644 108.800 0.079 0.000 2.451 135 G HA2 0.338 4.328 3.960 0.050 0.000 0.292 135 G HA3 0.338 4.428 3.960 0.006 -0.127 0.292 135 G C -2.839 172.217 174.900 0.261 0.000 1.427 135 G CA 0.081 45.233 45.100 0.087 0.000 0.792 135 G HN -0.372 8.007 8.290 0.149 0.000 0.498 136 I N -3.355 117.290 120.570 0.125 0.000 2.371 136 I HA 0.237 4.715 4.170 0.245 -0.162 0.290 136 I C -0.368 175.875 176.117 0.209 0.000 1.028 136 I CA -1.163 60.224 61.300 0.146 0.000 1.345 136 I CB -0.374 37.568 38.000 -0.097 0.000 1.407 136 I HN 0.321 8.528 8.210 -0.004 0.000 0.501 137 S N 6.227 122.095 115.700 0.280 0.000 2.713 137 S HA 0.621 5.356 4.470 0.377 -0.039 0.283 137 S C -0.984 173.800 174.600 0.306 0.000 1.161 137 S CA -1.126 57.269 58.200 0.324 0.000 0.999 137 S CB 1.501 64.846 63.200 0.241 0.000 1.039 137 S HN 0.733 9.031 8.310 0.174 0.116 0.548 138 T N -1.263 113.466 114.554 0.291 0.000 2.802 138 T HA 0.191 4.695 4.350 0.256 0.000 0.311 138 T C -2.151 172.597 174.700 0.079 0.000 1.405 138 T CA -1.021 61.236 62.100 0.261 0.000 1.016 138 T CB 2.171 71.262 68.868 0.372 0.000 1.352 138 T HN 0.648 8.930 8.240 0.268 0.120 0.498 139 K N 1.855 122.215 120.400 -0.067 0.000 2.166 139 K HA 0.337 4.515 4.320 -0.236 0.000 0.245 139 K C -1.484 175.096 176.600 -0.033 0.000 0.967 139 K CA -2.063 54.036 56.287 -0.314 0.000 0.863 139 K CB 2.320 34.067 32.500 -1.255 0.000 1.107 139 K HN 0.351 8.628 8.250 0.045 0.000 0.436 140 V N -2.629 117.271 119.914 -0.024 0.000 3.048 140 V HA 0.325 4.551 4.120 0.176 0.000 0.303 140 V C -2.423 173.709 176.094 0.063 0.000 1.214 140 V CA -1.737 60.628 62.300 0.108 0.000 0.984 140 V CB 3.070 35.004 31.823 0.186 0.000 1.054 140 V HN -0.084 8.037 8.190 -0.115 0.000 0.430 141 V N 5.743 125.718 119.914 0.101 0.000 2.259 141 V HA 0.223 4.427 4.120 0.057 -0.050 0.267 141 V C -1.354 174.784 176.094 0.073 0.000 1.051 141 V CA -0.257 62.091 62.300 0.079 0.000 0.830 141 V CB -0.421 31.458 31.823 0.094 0.000 1.080 141 V HN 0.398 8.670 8.190 0.136 0.000 0.467 142 E N 5.678 125.912 120.200 0.056 0.000 2.430 142 E HA 0.306 4.687 4.350 0.052 0.000 0.279 142 E C -2.078 174.548 176.600 0.044 0.000 1.003 142 E CA -2.117 54.313 56.400 0.050 0.000 0.801 142 E CB 3.415 33.144 29.700 0.048 0.000 1.313 142 E HN -0.276 8.156 8.360 0.044 -0.046 0.459 143 T N 0.000 114.579 114.554 0.041 0.000 3.816 143 T HA 0.000 4.375 4.350 0.054 0.007 0.228 143 T CA 0.000 62.127 62.100 0.045 0.000 1.349 143 T CB 0.000 68.890 68.868 0.036 0.000 0.612 143 T HN 0.000 8.263 8.240 0.038 0.000 0.658