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 1ums_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGP 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 83 F HA 0.000 4.506 4.527 -0.035 0.000 0.279 83 F C 0.000 175.716 175.800 -0.140 0.000 0.967 83 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 83 F CB 0.000 39.083 39.000 0.138 0.000 1.145 84 R N 3.131 123.220 120.500 -0.686 0.000 2.271 84 R HA 0.637 4.699 4.340 -0.464 0.000 0.175 84 R C -0.127 175.720 176.300 -0.755 0.000 1.055 84 R CA -0.823 54.884 56.100 -0.656 0.000 1.336 84 R CB 0.256 30.175 30.300 -0.635 0.000 1.733 84 R HN 0.291 7.974 8.270 -0.978 0.000 0.565 85 T N -3.818 110.398 114.554 -0.564 0.000 0.541 85 T HA -0.373 3.846 4.350 -0.218 0.000 0.774 85 T C 0.091 174.582 174.700 -0.348 0.000 0.992 85 T CA 0.950 62.861 62.100 -0.316 0.000 4.077 85 T CB -0.221 68.535 68.868 -0.188 0.000 2.303 85 T HN -0.332 7.620 8.240 -0.479 0.000 0.398 86 F N -3.796 116.106 119.950 -0.080 0.000 1.385 86 F HA -0.393 4.127 4.527 -0.012 0.000 0.072 86 F C -2.406 173.383 175.800 -0.019 0.000 0.145 86 F CA 0.332 58.319 58.000 -0.021 0.000 0.295 86 F CB -1.636 37.375 39.000 0.019 0.000 0.716 86 F HN 0.337 8.699 8.300 0.103 0.000 0.663 87 P HA 0.155 4.734 4.420 0.264 0.000 0.287 87 P C -0.572 176.792 177.300 0.107 0.000 1.292 87 P CA -1.029 62.210 63.100 0.232 0.000 0.879 87 P CB 1.242 33.099 31.700 0.261 0.000 1.214 88 G N -0.889 107.979 108.800 0.113 0.000 2.180 88 G HA2 -0.502 3.516 3.960 0.096 0.000 0.263 88 G HA3 -0.502 3.496 3.960 0.063 0.000 0.263 88 G C -1.216 173.727 174.900 0.072 0.000 0.989 88 G CA 0.504 45.654 45.100 0.084 0.000 0.692 88 G HN 0.325 8.699 8.290 0.139 0.000 0.526 89 I N -5.155 115.461 120.570 0.078 0.000 8.489 89 I HA -0.358 3.869 4.170 0.095 0.000 0.309 89 I C -2.267 173.835 176.117 -0.024 0.000 1.859 89 I CA -0.403 60.942 61.300 0.075 0.000 2.036 89 I CB -0.595 37.488 38.000 0.139 0.000 3.840 89 I HN -0.933 7.256 8.210 0.097 0.079 0.171 90 P HA -0.157 4.096 4.420 -0.279 0.000 0.287 90 P C -0.157 176.908 177.300 -0.392 0.000 1.744 90 P CA 0.273 63.229 63.100 -0.240 0.000 1.448 90 P CB 0.594 32.177 31.700 -0.194 0.000 0.907 91 K N 0.547 120.483 120.400 -0.773 0.000 3.277 91 K HA -0.082 3.937 4.320 -0.502 0.000 0.280 91 K C -1.105 174.848 176.600 -1.079 0.000 1.182 91 K CA -0.035 55.732 56.287 -0.867 0.000 1.219 91 K CB -1.785 30.178 32.500 -0.894 0.000 1.373 91 K HN 0.330 8.074 8.250 -0.843 0.000 0.392 92 W N -1.747 119.543 121.300 -0.018 0.000 3.129 92 W HA 0.142 4.803 4.660 0.002 0.000 0.333 92 W C -1.493 175.026 176.519 0.000 0.000 1.141 92 W CA -1.357 55.988 57.345 -0.000 0.000 1.224 92 W CB 1.767 31.236 29.460 0.015 0.000 1.393 92 W HN -0.541 7.385 8.180 -0.255 0.101 0.499 93 R N 0.392 121.016 120.500 0.207 0.000 2.702 93 R HA 0.151 4.549 4.340 0.097 0.000 0.314 93 R C -0.917 175.454 176.300 0.118 0.000 1.152 93 R CA -1.163 55.009 56.100 0.119 0.000 1.097 93 R CB -0.316 30.026 30.300 0.069 0.000 1.343 93 R HN 0.079 8.495 8.270 0.242 0.000 0.575 94 K N 0.082 120.577 120.400 0.159 0.000 2.426 94 K HA 0.173 4.539 4.320 0.075 0.000 0.251 94 K C -1.235 175.425 176.600 0.099 0.000 0.941 94 K CA -0.973 55.381 56.287 0.112 0.000 0.808 94 K CB 2.215 34.785 32.500 0.118 0.000 1.265 94 K HN -0.701 7.600 8.250 0.241 0.094 0.432 95 T N -0.349 114.246 114.554 0.068 0.000 3.327 95 T HA 0.160 4.510 4.350 -0.001 0.000 0.244 95 T C -1.830 172.898 174.700 0.046 0.000 1.074 95 T CA -0.413 61.706 62.100 0.030 0.000 1.156 95 T CB 0.233 69.123 68.868 0.037 0.000 1.087 95 T HN 0.280 8.560 8.240 0.066 0.000 0.575 96 H N 1.463 120.476 119.070 -0.095 0.000 3.022 96 H HA 0.230 4.944 4.556 -0.083 -0.208 0.307 96 H C -2.461 172.875 175.328 0.012 0.000 1.490 96 H CA 0.015 56.028 56.048 -0.057 0.000 1.584 96 H CB 0.153 29.884 29.762 -0.053 0.000 2.045 96 H HN -0.195 8.033 8.280 0.052 0.083 0.672 97 L N 4.189 125.314 121.223 -0.162 0.000 2.341 97 L HA 0.529 4.860 4.340 -0.016 0.000 0.267 97 L C -1.013 175.793 176.870 -0.107 0.000 1.022 97 L CA -1.202 53.567 54.840 -0.118 0.000 0.844 97 L CB 3.655 45.544 42.059 -0.283 0.000 1.436 97 L HN -0.303 7.633 8.230 -0.362 0.077 0.483 98 T N -1.761 112.687 114.554 -0.177 0.000 2.816 98 T HA 0.657 4.964 4.350 -0.336 -0.159 0.299 98 T C -1.845 172.741 174.700 -0.191 0.000 1.230 98 T CA -1.614 60.272 62.100 -0.357 0.000 1.007 98 T CB 1.925 70.370 68.868 -0.706 0.000 1.289 98 T HN -0.236 7.868 8.240 -0.227 0.000 0.508 99 Y N -0.972 119.147 120.300 -0.302 0.000 2.659 99 Y HA 0.756 5.291 4.550 -0.255 -0.139 0.333 99 Y C -2.890 172.856 175.900 -0.257 0.000 1.064 99 Y CA -3.188 54.752 58.100 -0.266 0.000 1.141 99 Y CB 3.297 41.598 38.460 -0.264 0.000 1.316 99 Y HN 0.701 8.605 8.280 -0.627 0.000 0.509 100 R N -0.386 120.045 120.500 -0.116 0.000 2.518 100 R HA 0.387 4.484 4.340 -0.405 0.000 0.287 100 R C -2.369 173.877 176.300 -0.091 0.000 1.135 100 R CA -0.718 55.248 56.100 -0.222 0.000 0.967 100 R CB 3.363 33.518 30.300 -0.241 0.000 1.212 100 R HN -0.171 8.118 8.270 0.030 0.000 0.422 101 I N 7.674 128.218 120.570 -0.043 0.000 2.311 101 I HA 0.240 4.523 4.170 -0.104 -0.175 0.297 101 I C 0.592 176.597 176.117 -0.186 0.000 1.131 101 I CA -0.219 61.038 61.300 -0.071 0.000 1.289 101 I CB -1.632 36.386 38.000 0.031 0.000 1.446 101 I HN 0.601 8.771 8.210 -0.067 0.000 0.524 102 V N 7.784 127.577 119.914 -0.202 0.000 2.220 102 V HA -0.549 3.448 4.120 -0.205 0.000 0.250 102 V C 0.410 176.377 176.094 -0.213 0.000 1.053 102 V CA 3.601 65.772 62.300 -0.215 0.000 1.019 102 V CB -0.445 31.236 31.823 -0.237 0.000 0.646 102 V HN 0.721 8.680 8.190 -0.211 0.104 0.455 103 N N -2.303 116.282 118.700 -0.191 0.000 2.604 103 N HA 0.054 4.779 4.740 -0.024 0.000 0.297 103 N C -1.832 173.851 175.510 0.287 0.000 1.266 103 N CA -0.639 52.379 53.050 -0.054 0.000 0.961 103 N CB 2.537 40.719 38.487 -0.508 0.000 1.166 103 N HN -0.662 7.587 8.380 -0.218 0.000 0.601 104 Y N -5.323 115.266 120.300 0.481 0.000 2.274 104 Y HA 0.258 5.017 4.550 0.349 0.000 0.323 104 Y C -1.840 174.173 175.900 0.188 0.000 1.171 104 Y CA -3.270 55.038 58.100 0.347 0.000 1.163 104 Y CB 0.512 39.062 38.460 0.148 0.000 1.183 104 Y HN -0.151 8.790 8.280 1.102 0.000 0.424 105 T N 4.202 118.659 114.554 -0.162 0.000 2.867 105 T HA 0.070 3.630 4.350 -1.316 0.000 0.297 105 T C 0.674 175.212 174.700 -0.271 0.000 0.989 105 T CA -1.838 59.782 62.100 -0.801 0.000 1.159 105 T CB 0.906 69.276 68.868 -0.831 0.000 0.928 105 T HN 0.000 8.291 8.240 0.084 0.000 0.538 106 P HA 0.236 4.594 4.420 -0.262 -0.096 0.249 106 P C -1.425 175.819 177.300 -0.093 0.000 1.593 106 P CA -0.124 62.865 63.100 -0.185 0.000 0.896 106 P CB -0.522 31.087 31.700 -0.152 0.000 1.581 107 D N 1.666 122.055 120.400 -0.019 0.000 2.269 107 D HA -0.085 4.549 4.640 -0.010 0.000 0.220 107 D C 0.927 177.267 176.300 0.066 0.000 0.962 107 D CA 1.919 55.941 54.000 0.036 0.000 0.884 107 D CB -0.167 40.691 40.800 0.097 0.000 1.023 107 D HN -0.144 8.116 8.370 0.003 0.112 0.484 108 L N 0.107 121.413 121.223 0.139 0.000 2.079 108 L HA -0.096 4.492 4.340 0.148 -0.160 0.210 108 L C -1.580 175.322 176.870 0.054 0.000 1.081 108 L CA 1.878 56.798 54.840 0.134 0.000 0.752 108 L CB -1.772 40.393 42.059 0.177 0.000 0.896 108 L HN -0.058 8.287 8.230 0.193 0.000 0.433 109 P HA 0.148 4.623 4.420 -0.039 -0.079 0.297 109 P C -0.136 177.112 177.300 -0.086 0.000 1.303 109 P CA -1.267 61.809 63.100 -0.040 0.000 0.753 109 P CB 0.651 32.313 31.700 -0.063 0.000 1.281 110 K N -3.024 117.238 120.400 -0.231 0.000 2.074 110 K HA -0.443 3.799 4.320 -0.352 -0.132 0.209 110 K C 2.318 178.740 176.600 -0.296 0.000 1.048 110 K CA 3.547 59.539 56.287 -0.491 0.000 0.926 110 K CB -0.742 31.073 32.500 -1.142 0.000 0.713 110 K HN 0.285 8.396 8.250 -0.232 0.000 0.444 111 D N -2.336 117.951 120.400 -0.190 0.000 2.144 111 D HA -0.235 4.441 4.640 0.061 0.000 0.199 111 D C 1.291 177.607 176.300 0.027 0.000 0.984 111 D CA 3.618 57.607 54.000 -0.019 0.000 0.834 111 D CB -0.176 40.614 40.800 -0.016 0.000 0.955 111 D HN 0.321 8.549 8.370 -0.232 0.002 0.465 112 A N -2.421 120.407 122.820 0.014 0.000 2.218 112 A HA 0.059 4.411 4.320 0.053 0.000 0.209 112 A C 1.580 179.201 177.584 0.061 0.000 1.168 112 A CA 1.891 53.956 52.037 0.047 0.000 0.804 112 A CB -0.276 18.754 19.000 0.051 0.000 0.834 112 A HN -0.366 7.634 8.150 -0.012 0.143 0.482 113 V N 0.049 119.990 119.914 0.045 0.000 2.446 113 V HA -0.372 3.753 4.120 0.010 0.000 0.244 113 V C 1.170 177.297 176.094 0.055 0.000 1.039 113 V CA 3.637 65.955 62.300 0.030 0.000 1.045 113 V CB 0.232 32.059 31.823 0.007 0.000 0.681 113 V HN -0.153 7.889 8.190 0.023 0.161 0.459 114 D N 0.686 121.163 120.400 0.128 0.000 2.104 114 D HA -0.366 4.365 4.640 0.153 0.000 0.194 114 D C 1.614 177.935 176.300 0.035 0.000 0.994 114 D CA 3.746 57.834 54.000 0.147 0.000 0.830 114 D CB -0.190 40.753 40.800 0.239 0.000 0.959 114 D HN -0.043 8.411 8.370 0.141 0.000 0.452 115 S N -1.307 114.418 115.700 0.043 0.000 2.419 115 S HA -0.327 4.143 4.470 0.000 0.000 0.233 115 S C 2.079 176.679 174.600 -0.000 0.000 1.016 115 S CA 2.768 60.980 58.200 0.021 0.000 0.974 115 S CB -0.518 62.714 63.200 0.054 0.000 0.786 115 S HN -0.517 7.834 8.310 0.068 0.000 0.492 116 A N 2.229 125.056 122.820 0.012 0.000 1.855 116 A HA -0.202 4.295 4.320 0.294 0.000 0.215 116 A C 1.785 179.153 177.584 -0.361 0.000 1.191 116 A CA 2.800 54.866 52.037 0.048 0.000 0.613 116 A CB -0.917 18.151 19.000 0.112 0.000 0.829 116 A HN -0.718 7.213 8.150 0.019 0.230 0.442 117 V N 0.251 119.939 119.914 -0.376 0.000 2.220 117 V HA -0.581 3.138 4.120 -0.669 0.000 0.242 117 V C 1.899 177.529 176.094 -0.773 0.000 1.041 117 V CA 4.196 66.142 62.300 -0.591 0.000 0.990 117 V CB -0.465 31.093 31.823 -0.441 0.000 0.634 117 V HN -0.268 7.794 8.190 -0.213 0.000 0.452 118 E N -1.179 118.626 120.200 -0.658 0.000 2.277 118 E HA -0.538 3.492 4.350 -0.533 0.000 0.216 118 E C 2.534 178.895 176.600 -0.399 0.000 1.068 118 E CA 3.203 59.334 56.400 -0.448 0.000 0.866 118 E CB -0.261 29.376 29.700 -0.104 0.000 0.749 118 E HN -0.325 7.708 8.360 -0.546 0.000 0.465 119 K N -1.714 118.463 120.400 -0.372 0.000 1.980 119 K HA -0.321 3.892 4.320 -0.178 0.000 0.208 119 K C 1.914 178.121 176.600 -0.655 0.000 1.043 119 K CA 2.893 59.014 56.287 -0.277 0.000 0.938 119 K CB -0.272 32.270 32.500 0.069 0.000 0.724 119 K HN -0.620 7.389 8.250 -0.350 0.031 0.438 120 A N -0.106 121.977 122.820 -1.228 0.000 1.883 120 A HA -0.356 2.701 4.320 -2.104 0.000 0.222 120 A C 2.260 178.266 177.584 -2.629 0.000 1.339 120 A CA 2.985 53.779 52.037 -2.073 0.000 0.692 120 A CB -1.097 16.920 19.000 -1.638 0.000 0.845 120 A HN -0.425 6.928 8.150 -1.329 0.000 0.467 121 L N -2.574 117.632 121.223 -1.696 0.000 2.058 121 L HA -0.446 3.149 4.340 -1.241 0.000 0.226 121 L C 2.360 178.852 176.870 -0.629 0.000 1.089 121 L CA 2.696 56.850 54.840 -1.143 0.000 0.799 121 L CB -1.727 39.932 42.059 -0.667 0.000 0.900 121 L HN -0.309 7.131 8.230 -1.316 0.000 0.442 122 K N -1.293 118.820 120.400 -0.478 0.000 2.020 122 K HA -0.278 4.218 4.320 -0.049 -0.206 0.212 122 K C 3.305 179.865 176.600 -0.067 0.000 1.050 122 K CA 2.418 58.601 56.287 -0.173 0.000 0.929 122 K CB -0.699 31.719 32.500 -0.136 0.000 0.714 122 K HN -0.317 7.463 8.250 -0.596 0.113 0.443 123 V N -0.728 119.103 119.914 -0.139 0.000 2.951 123 V HA -0.197 4.022 4.120 0.166 0.000 0.255 123 V C 0.980 177.307 176.094 0.388 0.000 1.088 123 V CA 3.284 65.678 62.300 0.156 0.000 1.109 123 V CB 0.042 32.028 31.823 0.272 0.000 0.724 123 V HN -0.723 7.208 8.190 -0.432 0.000 0.471 124 W N -2.828 118.520 121.300 0.080 0.000 2.387 124 W HA -0.383 4.354 4.660 0.128 0.000 0.272 124 W C 0.745 177.485 176.519 0.369 0.000 1.224 124 W CA 1.410 58.847 57.345 0.153 0.000 1.210 124 W CB -0.522 28.922 29.460 -0.027 0.000 1.125 124 W HN -0.437 7.528 8.180 -0.242 0.070 0.572 125 E N -3.314 117.199 120.200 0.521 0.000 2.447 125 E HA -0.094 4.464 4.350 0.248 -0.059 0.195 125 E C 0.840 177.563 176.600 0.205 0.000 1.028 125 E CA 1.420 58.017 56.400 0.328 0.000 0.876 125 E CB -0.253 29.611 29.700 0.273 0.000 0.885 125 E HN -0.583 7.817 8.360 0.362 0.176 0.500 126 E N -0.602 119.731 120.200 0.221 0.000 2.112 126 E HA -0.162 4.269 4.350 0.135 0.000 0.190 126 E C 1.410 178.131 176.600 0.201 0.000 0.979 126 E CA 1.567 58.073 56.400 0.178 0.000 0.814 126 E CB 0.568 30.372 29.700 0.173 0.000 0.762 126 E HN -0.287 8.046 8.360 0.262 0.184 0.460 127 V N -4.507 115.563 119.914 0.259 0.000 2.221 127 V HA -0.061 4.213 4.120 0.257 0.000 0.240 127 V C 1.202 177.495 176.094 0.331 0.000 1.041 127 V CA 1.872 64.336 62.300 0.274 0.000 0.991 127 V CB -0.383 31.595 31.823 0.259 0.000 0.634 127 V HN -0.539 7.832 8.190 0.302 0.000 0.450 128 T N 1.964 116.705 114.554 0.311 0.000 2.884 128 T HA 0.245 5.000 4.350 0.532 -0.086 0.298 128 T C -1.179 173.633 174.700 0.186 0.000 0.998 128 T CA -2.191 60.103 62.100 0.323 0.000 1.124 128 T CB 1.210 70.214 68.868 0.226 0.000 0.931 128 T HN -0.730 7.688 8.240 0.297 0.000 0.531 129 P HA -0.327 4.100 4.420 0.012 0.000 0.232 129 P C -0.864 176.436 177.300 -0.000 0.000 1.148 129 P CA 2.401 65.528 63.100 0.046 0.000 0.889 129 P CB -0.026 31.715 31.700 0.068 0.000 0.745 130 L N -3.889 117.298 121.223 -0.060 0.000 2.476 130 L HA -0.116 4.196 4.340 -0.172 -0.075 0.264 130 L C -0.177 176.542 176.870 -0.251 0.000 1.224 130 L CA 0.942 55.631 54.840 -0.252 0.000 0.821 130 L CB 0.737 42.405 42.059 -0.651 0.000 1.101 130 L HN -0.681 7.427 8.230 -0.001 0.122 0.488 131 T N -1.594 112.768 114.554 -0.320 0.000 2.985 131 T HA 0.089 4.473 4.350 -0.115 -0.104 0.315 131 T C -1.610 172.921 174.700 -0.282 0.000 1.001 131 T CA -1.444 60.534 62.100 -0.205 0.000 1.016 131 T CB 0.993 69.826 68.868 -0.058 0.000 0.993 131 T HN -0.229 7.779 8.240 -0.387 0.000 0.454 132 F N 5.791 125.711 119.950 -0.050 0.000 2.377 132 F HA 0.554 5.116 4.527 -0.148 -0.124 0.328 132 F C 0.218 175.948 175.800 -0.116 0.000 1.094 132 F CA -0.538 57.405 58.000 -0.095 0.000 1.093 132 F CB 1.713 40.683 39.000 -0.049 0.000 1.214 132 F HN 0.314 8.628 8.300 0.024 0.000 0.518 133 S N -1.221 114.473 115.700 -0.009 0.000 2.636 133 S HA 0.116 4.631 4.470 0.074 0.000 0.266 133 S C -1.961 172.318 174.600 -0.535 0.000 1.147 133 S CA -0.948 57.156 58.200 -0.161 0.000 0.815 133 S CB 2.211 65.261 63.200 -0.250 0.000 1.119 133 S HN -0.194 8.107 8.310 -0.014 0.000 0.470 134 R N 1.252 121.314 120.500 -0.731 0.000 2.679 134 R HA -0.070 2.943 4.340 -2.422 -0.126 0.269 134 R C 0.726 176.495 176.300 -0.886 0.000 1.076 134 R CA 0.267 55.594 56.100 -1.288 0.000 1.160 134 R CB 0.799 30.601 30.300 -0.829 0.000 1.054 134 R HN 0.309 8.367 8.270 -0.353 0.000 0.507 135 L N 3.099 123.872 121.223 -0.749 0.000 2.878 135 L HA -0.316 3.733 4.340 -0.486 0.000 0.285 135 L C -0.441 176.270 176.870 -0.265 0.000 1.090 135 L CA 1.771 56.333 54.840 -0.464 0.000 1.030 135 L CB -1.262 40.596 42.059 -0.336 0.000 1.431 135 L HN 0.096 7.801 8.230 -0.875 0.000 0.456 136 Y N 4.381 124.582 120.300 -0.165 0.000 2.352 136 Y HA -0.236 4.258 4.550 -0.093 0.000 0.292 136 Y C 0.023 175.876 175.900 -0.079 0.000 1.136 136 Y CA 1.182 59.223 58.100 -0.098 0.000 1.227 136 Y CB 0.683 39.112 38.460 -0.051 0.000 0.991 136 Y HN -0.168 7.873 8.280 -0.397 0.000 0.545 137 E N -6.456 113.787 120.200 0.071 0.000 2.391 137 E HA -0.054 4.289 4.350 -0.012 0.000 0.280 137 E C -0.981 175.618 176.600 -0.001 0.000 1.240 137 E CA -0.310 56.102 56.400 0.019 0.000 1.007 137 E CB 0.601 30.319 29.700 0.031 0.000 1.262 137 E HN -0.833 7.504 8.360 0.025 0.038 0.397 138 G N 0.507 109.299 108.800 -0.014 0.000 2.611 138 G HA2 -0.361 3.590 3.960 -0.016 0.000 0.301 138 G HA3 -0.361 3.600 3.960 0.002 0.000 0.301 138 G C -1.052 173.828 174.900 -0.035 0.000 1.233 138 G CA 0.387 45.478 45.100 -0.014 0.000 0.993 138 G HN 0.350 8.632 8.290 -0.014 0.000 0.553 139 E N 2.682 122.871 120.200 -0.020 0.000 2.322 139 E HA 0.248 4.570 4.350 -0.047 0.000 0.257 139 E C -1.406 175.151 176.600 -0.071 0.000 1.155 139 E CA -0.875 55.508 56.400 -0.029 0.000 0.936 139 E CB 0.973 30.688 29.700 0.025 0.000 1.130 139 E HN -0.014 8.347 8.360 0.001 0.000 0.465 140 A N -1.450 121.304 122.820 -0.111 0.000 3.423 140 A HA 0.223 4.396 4.320 -0.245 0.000 0.226 140 A C -1.818 175.527 177.584 -0.398 0.000 1.055 140 A CA -1.001 50.900 52.037 -0.226 0.000 0.786 140 A CB 1.868 20.738 19.000 -0.215 0.000 1.400 140 A HN -0.194 7.914 8.150 -0.070 0.000 0.673 141 D N -0.825 119.284 120.400 -0.485 0.000 2.840 141 D HA 0.192 3.826 4.640 -1.677 0.000 0.277 141 D C -0.555 175.672 176.300 -0.121 0.000 1.066 141 D CA 1.249 54.817 54.000 -0.720 0.000 0.979 141 D CB 3.361 43.776 40.800 -0.641 0.000 1.157 141 D HN -0.235 7.940 8.370 -0.324 0.000 0.466 142 I N -4.311 116.191 120.570 -0.113 0.000 2.468 142 I HA 0.512 4.879 4.170 -0.069 -0.238 0.284 142 I C -1.781 174.268 176.117 -0.112 0.000 1.038 142 I CA -1.439 59.811 61.300 -0.083 0.000 1.083 142 I CB 0.511 38.463 38.000 -0.080 0.000 1.223 142 I HN -0.910 7.207 8.210 -0.155 0.000 0.443 143 M N 5.597 125.107 119.600 -0.151 0.000 2.578 143 M HA 0.587 5.107 4.480 -0.148 -0.129 0.321 143 M C -1.108 175.018 176.300 -0.290 0.000 1.182 143 M CA -1.136 54.053 55.300 -0.186 0.000 0.965 143 M CB 3.188 35.681 32.600 -0.178 0.000 1.694 143 M HN 0.003 8.201 8.290 -0.153 0.000 0.461 144 I N -0.467 119.900 120.570 -0.338 0.000 2.656 144 I HA 0.600 4.551 4.170 -0.648 -0.169 0.292 144 I C -1.871 173.967 176.117 -0.466 0.000 1.144 144 I CA -0.653 60.318 61.300 -0.550 0.000 1.038 144 I CB 4.364 41.939 38.000 -0.709 0.000 1.244 144 I HN 0.862 8.921 8.210 -0.252 0.000 0.420 145 S N 2.778 118.157 115.700 -0.535 0.000 2.600 145 S HA 0.423 4.700 4.470 -0.321 0.000 0.300 145 S C -1.459 172.975 174.600 -0.277 0.000 1.087 145 S CA -2.959 55.001 58.200 -0.400 0.000 0.965 145 S CB 1.992 64.945 63.200 -0.411 0.000 1.089 145 S HN -0.027 7.870 8.310 -0.689 0.000 0.496 146 F N 0.068 119.974 119.950 -0.072 0.000 2.380 146 F HA 0.602 5.359 4.527 0.102 -0.169 0.319 146 F C -1.372 174.517 175.800 0.149 0.000 1.113 146 F CA -1.279 56.771 58.000 0.082 0.000 1.056 146 F CB 1.725 40.828 39.000 0.172 0.000 1.289 146 F HN 0.150 8.177 8.300 -0.455 0.000 0.515 147 A N -0.270 122.946 122.820 0.659 0.000 2.171 147 A HA 0.037 4.714 4.320 0.594 0.000 0.122 147 A C -1.030 176.829 177.584 0.459 0.000 1.489 147 A CA 0.701 53.057 52.037 0.532 0.000 2.492 147 A CB 0.529 19.763 19.000 0.389 0.000 2.559 147 A HN 0.680 9.311 8.150 0.682 -0.072 1.176 148 V N 3.690 123.827 119.914 0.372 0.000 2.747 148 V HA -0.356 3.932 4.120 0.280 0.000 0.214 148 V C -0.388 175.848 176.094 0.237 0.000 1.266 148 V CA 0.941 63.389 62.300 0.246 0.000 1.369 148 V CB -2.216 29.594 31.823 -0.022 0.000 1.269 148 V HN 0.259 8.685 8.190 0.393 0.000 0.504 149 R N 2.622 123.257 120.500 0.225 0.000 2.148 149 R HA -0.263 4.368 4.340 0.153 -0.200 0.227 149 R C -1.349 175.019 176.300 0.114 0.000 1.103 149 R CA 1.628 57.825 56.100 0.161 0.000 0.983 149 R CB 0.515 30.901 30.300 0.142 0.000 0.874 149 R HN -0.413 7.945 8.270 0.253 0.064 0.451 150 E N -6.934 113.288 120.200 0.036 0.000 2.678 150 E HA -0.020 4.035 4.350 -0.491 0.000 0.236 150 E C -1.912 174.550 176.600 -0.230 0.000 1.190 150 E CA 0.237 56.403 56.400 -0.390 0.000 0.507 150 E CB -1.880 27.379 29.700 -0.735 0.000 0.976 150 E HN -0.555 7.840 8.360 0.124 0.039 0.456 151 H N 4.201 123.200 119.070 -0.118 0.000 2.422 151 H HA 0.116 4.691 4.556 0.031 0.000 0.303 151 H C 0.335 175.718 175.328 0.092 0.000 1.033 151 H CA 0.105 56.199 56.048 0.077 0.000 1.335 151 H CB 0.740 30.688 29.762 0.310 0.000 1.458 151 H HN -0.031 8.363 8.280 0.190 0.000 0.556 152 G N -0.508 108.633 108.800 0.569 0.000 2.799 152 G HA2 -0.344 4.077 3.960 0.768 0.000 0.271 152 G HA3 -0.344 3.778 3.960 0.270 0.000 0.271 152 G C -1.313 173.866 174.900 0.464 0.000 1.067 152 G CA 0.188 45.598 45.100 0.518 0.000 1.251 152 G HN -0.071 8.641 8.290 0.704 0.000 0.560 153 D N 1.396 122.107 120.400 0.518 0.000 3.161 153 D HA 0.102 4.773 4.640 0.052 0.000 0.287 153 D C -0.647 175.659 176.300 0.011 0.000 1.343 153 D CA 0.437 54.490 54.000 0.089 0.000 1.070 153 D CB 1.854 42.267 40.800 -0.645 0.000 1.188 153 D HN -0.294 8.685 8.370 1.016 0.000 0.409 154 F N -2.974 117.070 119.950 0.157 0.000 1.921 154 F HA 0.051 4.688 4.527 0.185 0.000 0.221 154 F C -0.559 175.489 175.800 0.413 0.000 1.250 154 F CA 0.922 59.041 58.000 0.199 0.000 1.296 154 F CB 2.072 41.101 39.000 0.048 0.000 1.897 154 F HN -0.775 7.873 8.300 0.580 0.000 0.209 155 Y N -2.026 118.554 120.300 0.466 0.000 2.289 155 Y HA 0.169 4.800 4.550 0.135 0.000 0.332 155 Y C -0.869 175.072 175.900 0.068 0.000 1.324 155 Y CA -3.385 54.846 58.100 0.218 0.000 1.478 155 Y CB -0.964 37.603 38.460 0.177 0.000 1.378 155 Y HN -0.255 8.263 8.280 0.396 0.000 0.558 156 P HA 0.123 4.145 4.420 -0.663 0.000 0.254 156 P C -1.876 174.878 177.300 -0.910 0.000 1.494 156 P CA -0.190 62.594 63.100 -0.526 0.000 0.961 156 P CB -0.285 31.140 31.700 -0.457 0.000 1.493 157 F N -5.519 114.352 119.950 -0.131 0.000 2.978 157 F HA -0.449 4.342 4.527 -0.079 -0.312 0.248 157 F C -1.413 174.379 175.800 -0.014 0.000 0.994 157 F CA -0.657 57.295 58.000 -0.079 0.000 0.849 157 F CB -3.098 35.873 39.000 -0.048 0.000 0.737 157 F HN -0.537 7.618 8.300 -0.241 0.000 0.800 158 D N -3.344 117.014 120.400 -0.070 0.000 2.371 158 D HA -0.151 4.432 4.640 -0.095 0.000 0.234 158 D C 0.432 176.724 176.300 -0.014 0.000 1.049 158 D CA -0.209 53.749 54.000 -0.071 0.000 0.907 158 D CB -0.475 40.265 40.800 -0.101 0.000 0.891 158 D HN -0.513 7.866 8.370 -0.072 -0.051 0.531 159 G N -0.658 108.151 108.800 0.016 0.000 2.860 159 G HA2 -0.274 3.841 3.960 -0.029 0.000 0.553 159 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.553 159 G C -2.798 172.027 174.900 -0.125 0.000 1.439 159 G CA -0.768 44.314 45.100 -0.030 0.000 0.879 159 G HN -0.754 7.637 8.290 0.064 -0.064 0.545 160 P HA -0.139 4.189 4.420 -0.395 -0.146 0.275 160 P C -0.922 176.248 177.300 -0.217 0.000 1.276 160 P CA -0.121 62.812 63.100 -0.278 0.000 0.782 160 P CB -0.447 31.079 31.700 -0.291 0.000 0.851 161 G N 5.125 113.773 108.800 -0.252 0.000 3.014 161 G HA2 -0.228 3.738 3.960 -0.210 0.000 0.683 161 G HA3 -0.228 3.646 3.960 -0.143 0.000 0.683 161 G C -2.168 172.650 174.900 -0.136 0.000 1.271 161 G CA -0.376 44.612 45.100 -0.187 0.000 0.843 161 G HN -0.448 7.641 8.290 -0.335 0.000 0.612 162 N N -0.091 118.536 118.700 -0.121 0.000 4.079 162 N HA -0.236 4.448 4.740 -0.093 0.000 0.303 162 N C -1.548 173.957 175.510 -0.009 0.000 0.929 162 N CA 0.765 53.772 53.050 -0.072 0.000 1.222 162 N CB 0.169 38.618 38.487 -0.063 0.000 1.555 162 N HN -0.199 8.086 8.380 -0.158 0.000 0.343 163 V N -2.107 117.824 119.914 0.028 0.000 3.743 163 V HA 0.066 4.306 4.120 0.199 0.000 0.274 163 V C -1.049 175.148 176.094 0.171 0.000 1.001 163 V CA 0.089 62.460 62.300 0.119 0.000 0.890 163 V CB 1.044 32.907 31.823 0.067 0.000 1.225 163 V HN -0.163 8.022 8.190 -0.009 0.000 0.411 164 L N -9.907 111.442 121.223 0.211 0.000 3.760 164 L HA 0.256 5.031 4.340 0.230 -0.296 0.405 164 L C -0.644 176.386 176.870 0.267 0.000 0.943 164 L CA 0.460 55.465 54.840 0.275 0.000 1.739 164 L CB -0.287 42.081 42.059 0.514 0.000 2.459 164 L HN -0.156 8.175 8.230 0.169 0.000 0.586 165 A N 1.396 124.313 122.820 0.162 0.000 2.366 165 A HA 0.361 5.225 4.320 0.529 -0.227 0.272 165 A C -0.029 177.664 177.584 0.181 0.000 1.135 165 A CA -0.475 51.714 52.037 0.255 0.000 0.804 165 A CB 0.612 19.701 19.000 0.149 0.000 1.064 165 A HN -0.280 7.918 8.150 0.080 0.000 0.499 166 H N 0.431 119.560 119.070 0.098 0.000 2.530 166 H HA 0.321 4.616 4.556 -0.435 0.000 0.246 166 H C -2.017 173.365 175.328 0.090 0.000 1.346 166 H CA -2.625 53.401 56.048 -0.037 0.000 1.424 166 H CB -0.239 29.598 29.762 0.125 0.000 1.445 166 H HN 0.230 8.881 8.280 0.617 0.000 0.511 167 A N 3.653 126.434 122.820 -0.066 0.000 2.311 167 A HA 0.556 4.898 4.320 -0.192 -0.137 0.334 167 A C -1.822 175.634 177.584 -0.215 0.000 1.139 167 A CA -1.435 50.531 52.037 -0.117 0.000 0.830 167 A CB 3.085 22.080 19.000 -0.009 0.000 1.234 167 A HN -0.395 7.543 8.150 -0.287 0.039 0.483 168 Y N -2.435 117.661 120.300 -0.339 0.000 2.333 168 Y HA 0.246 4.640 4.550 -0.261 0.000 0.319 168 Y C -1.342 174.468 175.900 -0.150 0.000 1.200 168 Y CA -2.321 55.540 58.100 -0.399 0.000 1.084 168 Y CB 0.671 38.588 38.460 -0.905 0.000 1.268 168 Y HN 0.311 8.223 8.280 -0.614 0.000 0.422 169 A N 2.262 125.079 122.820 -0.005 0.000 2.901 169 A HA -0.340 3.908 4.320 -0.119 0.000 1.011 169 A C -1.130 176.399 177.584 -0.092 0.000 2.034 169 A CA 1.154 53.129 52.037 -0.102 0.000 2.671 169 A CB -0.968 17.931 19.000 -0.168 0.000 1.490 169 A HN 0.650 8.857 8.150 0.095 0.000 0.746 170 P HA -0.039 4.493 4.420 0.081 -0.063 0.224 170 P C 2.212 179.483 177.300 -0.049 0.000 1.190 170 P CA 0.434 63.522 63.100 -0.019 0.000 0.644 170 P CB 0.593 32.266 31.700 -0.045 0.000 0.895 171 G N -0.194 108.525 108.800 -0.135 0.000 2.867 171 G HA2 -0.369 3.494 3.960 -0.162 0.000 0.244 171 G HA3 -0.369 3.484 3.960 -0.179 0.000 0.244 171 G C -1.538 173.332 174.900 -0.050 0.000 1.151 171 G CA 1.953 46.970 45.100 -0.139 0.000 0.750 171 G HN 0.522 8.692 8.290 -0.200 0.000 0.652 172 P HA -0.091 4.371 4.420 0.070 0.000 0.260 172 P C -1.117 176.267 177.300 0.139 0.000 1.185 172 P CA 0.615 63.754 63.100 0.064 0.000 0.763 172 P CB -0.236 31.508 31.700 0.073 0.000 0.776 173 G N -0.054 108.867 108.800 0.203 0.000 2.660 173 G HA2 -0.321 3.881 3.960 0.405 0.000 0.247 173 G HA3 -0.321 3.714 3.960 0.126 0.000 0.247 173 G C -1.239 173.700 174.900 0.065 0.000 1.328 173 G CA -0.836 44.405 45.100 0.235 0.000 0.884 173 G HN -0.145 8.241 8.290 0.162 0.000 0.531 174 I N -1.215 119.355 120.570 0.001 0.000 2.576 174 I HA -0.168 4.005 4.170 0.006 0.000 0.288 174 I C -0.743 175.343 176.117 -0.052 0.000 1.126 174 I CA -0.092 61.190 61.300 -0.030 0.000 1.362 174 I CB -0.996 36.959 38.000 -0.075 0.000 1.419 174 I HN -0.286 8.079 8.210 -0.011 -0.161 0.533 175 N N 6.537 125.249 118.700 0.020 0.000 1.801 175 N HA -0.520 4.576 4.740 0.044 -0.329 0.315 175 N C 0.609 176.167 175.510 0.080 0.000 1.326 175 N CA 1.258 54.361 53.050 0.088 0.000 0.840 175 N CB -0.915 37.714 38.487 0.238 0.000 1.126 175 N HN -0.146 8.256 8.380 0.029 -0.004 0.499 176 G N 2.135 110.946 108.800 0.019 0.000 2.417 176 G HA2 -0.543 3.530 3.960 -0.040 0.000 0.291 176 G HA3 -0.543 3.621 3.960 0.034 -0.183 0.291 176 G C -1.588 173.204 174.900 -0.180 0.000 1.094 176 G CA 0.079 45.158 45.100 -0.035 0.000 1.146 176 G HN 0.654 8.824 8.290 -0.005 0.117 0.519 177 D N 1.704 121.897 120.400 -0.344 0.000 2.249 177 D HA 0.589 5.157 4.640 -0.407 -0.172 0.246 177 D C -2.260 173.705 176.300 -0.558 0.000 1.114 177 D CA -1.366 52.318 54.000 -0.527 0.000 0.854 177 D CB 2.409 42.710 40.800 -0.831 0.000 1.132 177 D HN -0.801 7.360 8.370 -0.348 0.000 0.461 178 A N 3.886 126.424 122.820 -0.471 0.000 2.398 178 A HA 0.437 4.691 4.320 -0.109 0.000 0.301 178 A C -2.593 174.700 177.584 -0.484 0.000 1.041 178 A CA -1.254 50.606 52.037 -0.295 0.000 0.711 178 A CB 3.361 22.341 19.000 -0.033 0.000 1.240 178 A HN -0.016 7.805 8.150 -0.513 0.022 0.420 179 H N 2.803 121.777 119.070 -0.161 0.000 2.511 179 H HA 0.948 5.626 4.556 -0.220 -0.254 0.328 179 H C -0.929 174.657 175.328 0.430 0.000 1.044 179 H CA -3.237 52.795 56.048 -0.026 0.000 1.212 179 H CB 1.835 31.591 29.762 -0.010 0.000 1.428 179 H HN -0.267 8.288 8.280 0.459 0.000 0.483 180 F N 2.575 122.679 119.950 0.256 0.000 2.427 180 F HA 0.207 4.997 4.527 0.214 -0.134 0.346 180 F C -0.138 175.915 175.800 0.422 0.000 1.120 180 F CA -4.348 53.782 58.000 0.217 0.000 1.033 180 F CB 0.725 39.687 39.000 -0.064 0.000 1.126 180 F HN 0.061 8.532 8.300 0.285 0.000 0.462 181 D N 4.156 124.981 120.400 0.709 0.000 2.661 181 D HA -0.295 4.631 4.640 0.405 -0.043 0.283 181 D C 0.877 177.561 176.300 0.640 0.000 1.470 181 D CA 1.715 56.057 54.000 0.570 0.000 1.126 181 D CB -0.643 40.374 40.800 0.361 0.000 1.145 181 D HN -0.062 8.686 8.370 0.629 0.000 0.572 182 D N 3.153 123.856 120.400 0.506 0.000 2.378 182 D HA -0.276 4.593 4.640 0.383 0.000 0.227 182 D C 0.541 176.934 176.300 0.154 0.000 1.012 182 D CA 1.489 55.678 54.000 0.316 0.000 0.905 182 D CB 0.446 41.387 40.800 0.235 0.000 0.895 182 D HN -0.048 8.624 8.370 0.502 -0.001 0.532 183 D N -1.437 119.055 120.400 0.153 0.000 2.144 183 D HA -0.236 4.447 4.640 0.072 0.000 0.200 183 D C 0.922 177.163 176.300 -0.100 0.000 0.978 183 D CA 2.290 56.323 54.000 0.055 0.000 0.833 183 D CB 0.255 41.110 40.800 0.091 0.000 0.961 183 D HN -0.004 8.409 8.370 0.241 0.102 0.470 184 E N -1.896 118.129 120.200 -0.293 0.000 2.766 184 E HA -0.112 4.022 4.350 -0.492 -0.079 0.261 184 E C -1.009 175.290 176.600 -0.502 0.000 1.427 184 E CA 0.850 56.849 56.400 -0.668 0.000 1.085 184 E CB 0.828 29.462 29.700 -1.778 0.000 1.074 184 E HN -0.254 7.841 8.360 -0.280 0.097 0.651 185 Q N -0.160 119.297 119.800 -0.572 0.000 3.484 185 Q HA 0.199 4.592 4.340 -0.199 -0.173 0.255 185 Q C -0.820 174.959 176.000 -0.368 0.000 0.909 185 Q CA -2.011 53.604 55.803 -0.312 0.000 0.774 185 Q CB 1.072 29.694 28.738 -0.194 0.000 1.431 185 Q HN 0.407 8.202 8.270 -0.791 0.000 0.423 186 W N 1.863 123.128 121.300 -0.057 0.000 2.745 186 W HA -0.316 4.305 4.660 -0.065 0.000 0.322 186 W C 1.134 177.618 176.519 -0.058 0.000 1.024 186 W CA 1.571 58.884 57.345 -0.053 0.000 1.264 186 W CB -0.187 29.255 29.460 -0.030 0.000 1.136 186 W HN 0.037 7.985 8.180 -0.386 0.000 0.553 187 T N 0.968 115.549 114.554 0.046 0.000 3.236 187 T HA -0.009 4.341 4.350 -0.001 0.000 0.265 187 T C -0.545 174.155 174.700 -0.000 0.000 0.912 187 T CA -0.112 61.974 62.100 -0.022 0.000 0.946 187 T CB 2.158 70.947 68.868 -0.132 0.000 1.241 187 T HN 0.641 8.960 8.240 0.133 0.000 0.513 188 K N 1.755 122.151 120.400 -0.006 0.000 3.730 188 K HA -0.347 3.978 4.320 -0.037 -0.028 0.276 188 K C -1.311 175.282 176.600 -0.011 0.000 0.904 188 K CA 1.350 57.636 56.287 -0.002 0.000 0.741 188 K CB -0.959 31.576 32.500 0.058 0.000 1.542 188 K HN -0.433 7.810 8.250 -0.012 0.000 0.446 189 D N 2.055 122.432 120.400 -0.039 0.000 3.088 189 D HA 0.235 4.868 4.640 -0.012 0.000 0.310 189 D C -0.879 175.417 176.300 -0.006 0.000 1.351 189 D CA -0.488 53.497 54.000 -0.025 0.000 0.921 189 D CB -0.980 39.796 40.800 -0.040 0.000 1.045 189 D HN -0.149 8.069 8.370 -0.077 0.105 0.504 190 T N -3.599 110.966 114.554 0.018 0.000 10.514 190 T HA -0.306 4.088 4.350 0.073 0.000 0.352 190 T C -0.842 173.900 174.700 0.071 0.000 1.865 190 T CA 2.578 64.723 62.100 0.076 0.000 3.075 190 T CB -0.094 68.847 68.868 0.122 0.000 2.118 190 T HN -0.443 7.735 8.240 0.013 0.070 0.636 191 T N -2.305 112.213 114.554 -0.060 0.000 3.583 191 T HA -0.049 4.112 4.350 -0.316 0.000 0.134 191 T C -0.947 173.584 174.700 -0.282 0.000 0.500 191 T CA 1.807 63.718 62.100 -0.315 0.000 0.777 191 T CB 0.061 68.549 68.868 -0.634 0.000 0.657 191 T HN -0.154 7.969 8.240 -0.059 0.081 0.241 192 G N 2.715 111.368 108.800 -0.245 0.000 4.933 192 G HA2 -0.396 3.472 3.960 -0.153 0.000 0.285 192 G HA3 -0.396 3.438 3.960 -0.210 0.000 0.285 192 G C -1.778 172.930 174.900 -0.321 0.000 1.596 192 G CA 0.673 45.644 45.100 -0.215 0.000 1.081 192 G HN 0.323 8.474 8.290 -0.232 0.000 0.710 193 T N 2.374 116.691 114.554 -0.395 0.000 2.971 193 T HA 0.324 4.415 4.350 -0.431 0.000 0.304 193 T C -2.355 172.240 174.700 -0.175 0.000 1.038 193 T CA -1.650 60.214 62.100 -0.393 0.000 1.007 193 T CB 2.629 71.108 68.868 -0.647 0.000 1.055 193 T HN -0.335 7.708 8.240 -0.355 -0.016 0.451 194 N N 4.228 122.816 118.700 -0.187 0.000 2.284 194 N HA 0.212 5.247 4.740 0.491 0.000 0.300 194 N C 0.108 175.922 175.510 0.507 0.000 1.047 194 N CA -1.937 51.306 53.050 0.323 0.000 0.821 194 N CB 2.655 41.232 38.487 0.150 0.000 1.337 194 N HN -0.223 7.495 8.380 -1.103 0.000 0.482 195 L N 6.282 127.617 121.223 0.186 0.000 2.456 195 L HA -0.151 3.455 4.340 -1.222 0.000 0.224 195 L C 0.649 177.396 176.870 -0.205 0.000 1.148 195 L CA 1.538 56.075 54.840 -0.504 0.000 0.825 195 L CB -0.799 40.919 42.059 -0.568 0.000 0.937 195 L HN 0.241 8.666 8.230 0.326 0.000 0.450 196 F N 0.791 120.737 119.950 -0.007 0.000 2.046 196 F HA -0.379 4.130 4.527 -0.091 -0.036 0.297 196 F C 1.254 176.992 175.800 -0.103 0.000 1.123 196 F CA 4.373 62.369 58.000 -0.007 0.000 1.199 196 F CB -0.204 38.870 39.000 0.123 0.000 0.972 196 F HN -0.334 8.419 8.300 0.374 -0.228 0.474 197 L N -3.074 118.266 121.223 0.195 0.000 2.109 197 L HA -0.367 4.010 4.340 0.061 0.000 0.207 197 L C 1.382 178.094 176.870 -0.264 0.000 1.086 197 L CA 3.425 58.136 54.840 -0.215 0.000 0.760 197 L CB 0.086 41.557 42.059 -0.980 0.000 0.910 197 L HN -0.172 8.316 8.230 0.430 0.000 0.437 198 V N -2.153 117.532 119.914 -0.381 0.000 2.370 198 V HA -0.529 3.323 4.120 -0.446 0.000 0.252 198 V C 1.773 177.458 176.094 -0.682 0.000 1.068 198 V CA 3.526 65.371 62.300 -0.758 0.000 1.061 198 V CB -2.054 28.676 31.823 -1.821 0.000 0.656 198 V HN -0.680 7.381 8.190 -0.214 0.000 0.455 199 A N 0.230 122.702 122.820 -0.580 0.000 1.845 199 A HA -0.410 3.992 4.320 0.136 0.000 0.215 199 A C 1.564 179.088 177.584 -0.099 0.000 1.195 199 A CA 3.190 55.106 52.037 -0.201 0.000 0.616 199 A CB -1.058 17.723 19.000 -0.366 0.000 0.832 199 A HN -0.431 7.254 8.150 -0.635 0.084 0.443 200 A N -1.267 121.500 122.820 -0.087 0.000 1.851 200 A HA -0.407 4.092 4.320 0.298 0.000 0.216 200 A C 1.724 179.241 177.584 -0.111 0.000 1.195 200 A CA 3.218 55.294 52.037 0.065 0.000 0.622 200 A CB -1.376 17.700 19.000 0.128 0.000 0.831 200 A HN -0.026 7.954 8.150 -0.176 0.064 0.444 201 H N 0.186 119.139 119.070 -0.196 0.000 2.265 201 H HA -0.447 3.984 4.556 -0.208 0.000 0.293 201 H C 2.293 177.486 175.328 -0.226 0.000 1.089 201 H CA 3.893 59.792 56.048 -0.249 0.000 1.244 201 H CB 0.223 29.814 29.762 -0.284 0.000 1.355 201 H HN 0.309 8.489 8.280 -0.004 0.098 0.485 202 E N -0.218 119.950 120.200 -0.053 0.000 2.021 202 E HA -0.350 3.972 4.350 -0.047 0.000 0.200 202 E C 2.435 179.014 176.600 -0.035 0.000 1.015 202 E CA 2.732 59.133 56.400 0.002 0.000 0.824 202 E CB -0.743 29.090 29.700 0.220 0.000 0.762 202 E HN -0.047 8.256 8.360 0.085 0.108 0.454 203 I N -1.281 119.263 120.570 -0.043 0.000 2.163 203 I HA -0.406 3.710 4.170 -0.090 0.000 0.243 203 I C 2.520 178.540 176.117 -0.161 0.000 1.085 203 I CA 4.017 65.264 61.300 -0.087 0.000 1.347 203 I CB -0.048 37.949 38.000 -0.006 0.000 1.044 203 I HN 0.447 8.549 8.210 -0.004 0.106 0.408 204 G N -2.663 105.973 108.800 -0.274 0.000 2.421 204 G HA2 -0.270 3.485 3.960 -0.341 0.000 0.217 204 G HA3 -0.270 3.425 3.960 -0.441 0.000 0.217 204 G C 0.754 175.591 174.900 -0.104 0.000 1.143 204 G CA 1.703 46.612 45.100 -0.317 0.000 0.784 204 G HN 0.323 8.354 8.290 -0.254 0.106 0.541 205 H N 3.105 122.037 119.070 -0.231 0.000 2.270 205 H HA -0.406 4.163 4.556 0.022 0.000 0.299 205 H C 2.213 177.517 175.328 -0.040 0.000 1.077 205 H CA 2.917 58.908 56.048 -0.096 0.000 1.294 205 H CB 0.370 30.001 29.762 -0.218 0.000 1.371 205 H HN 0.079 8.117 8.280 -0.063 0.204 0.491 206 S N -0.267 115.451 115.700 0.030 0.000 2.398 206 S HA -0.389 3.998 4.470 -0.064 0.045 0.220 206 S C 2.006 176.568 174.600 -0.062 0.000 1.038 206 S CA 3.481 61.667 58.200 -0.023 0.000 1.080 206 S CB -0.088 63.130 63.200 0.030 0.000 1.039 206 S HN 0.092 8.324 8.310 0.035 0.099 0.419 207 L N -0.824 120.411 121.223 0.022 0.000 1.963 207 L HA -0.335 4.084 4.340 0.132 0.000 0.220 207 L C 1.327 178.111 176.870 -0.144 0.000 1.076 207 L CA 2.667 57.537 54.840 0.050 0.000 0.772 207 L CB 0.051 42.194 42.059 0.139 0.000 0.892 207 L HN -0.926 7.332 8.230 0.046 0.000 0.435 208 G N -6.871 101.806 108.800 -0.205 0.000 4.541 208 G HA2 -0.087 3.565 3.960 -0.514 0.000 0.221 208 G HA3 -0.087 3.609 3.960 -0.606 -0.099 0.221 208 G C -0.240 174.473 174.900 -0.312 0.000 0.774 208 G CA -0.218 44.614 45.100 -0.447 0.000 1.044 208 G HN -0.771 7.444 8.290 -0.125 0.000 0.768 209 L N -0.522 120.647 121.223 -0.091 0.000 2.934 209 L HA 0.322 4.765 4.340 0.171 0.000 0.233 209 L C -2.210 174.702 176.870 0.070 0.000 1.358 209 L CA -0.964 53.894 54.840 0.030 0.000 1.233 209 L CB -1.910 40.114 42.059 -0.058 0.000 1.594 209 L HN -0.319 7.849 8.230 -0.104 0.000 0.439 210 F N 3.385 123.290 119.950 -0.075 0.000 2.390 210 F HA 0.024 4.226 4.527 -0.542 0.000 0.361 210 F C -0.339 175.477 175.800 0.027 0.000 1.124 210 F CA -0.193 57.653 58.000 -0.257 0.000 1.149 210 F CB 1.147 39.938 39.000 -0.348 0.000 1.160 210 F HN -0.582 7.631 8.300 0.172 0.190 0.501 211 H N 4.189 123.122 119.070 -0.229 0.000 3.766 211 H HA -0.296 4.192 4.556 -0.114 0.000 0.272 211 H C -1.981 173.339 175.328 -0.013 0.000 0.687 211 H CA 1.220 57.165 56.048 -0.173 0.000 0.794 211 H CB -0.471 29.063 29.762 -0.379 0.000 1.335 211 H HN 0.405 8.289 8.280 -0.659 0.000 0.304 212 S N 3.786 119.566 115.700 0.133 0.000 2.761 212 S HA 0.126 4.624 4.470 0.046 0.000 0.290 212 S C -2.081 172.565 174.600 0.076 0.000 1.222 212 S CA -0.259 57.987 58.200 0.077 0.000 0.954 212 S CB 3.262 66.504 63.200 0.069 0.000 1.281 212 S HN -0.077 8.328 8.310 0.160 0.000 0.527 213 A N -0.470 122.390 122.820 0.066 0.000 2.611 213 A HA 0.244 4.620 4.320 0.094 0.000 0.282 213 A C -2.188 175.449 177.584 0.090 0.000 1.114 213 A CA -0.186 51.898 52.037 0.077 0.000 0.800 213 A CB 0.822 19.852 19.000 0.050 0.000 1.325 213 A HN 0.069 8.251 8.150 0.054 0.000 0.411 214 N N 1.913 120.694 118.700 0.134 0.000 3.387 214 N HA 0.389 5.182 4.740 0.089 0.000 0.322 214 N C 0.150 175.767 175.510 0.179 0.000 1.588 214 N CA -0.890 52.233 53.050 0.123 0.000 0.778 214 N CB 1.691 40.236 38.487 0.097 0.000 1.883 214 N HN 0.006 8.489 8.380 0.171 0.000 0.628 215 T N -3.493 111.103 114.554 0.070 0.000 2.953 215 T HA -0.106 4.183 4.350 -0.102 0.000 0.247 215 T C 0.150 174.712 174.700 -0.231 0.000 1.029 215 T CA 2.694 64.740 62.100 -0.090 0.000 1.144 215 T CB 0.495 69.295 68.868 -0.114 0.000 0.870 215 T HN 0.326 8.591 8.240 0.043 0.000 0.446 216 E N 0.747 120.906 120.200 -0.068 0.000 2.364 216 E HA -0.040 4.188 4.350 -0.203 0.000 0.196 216 E C -0.646 176.060 176.600 0.177 0.000 0.990 216 E CA -0.273 56.088 56.400 -0.065 0.000 0.886 216 E CB -0.518 29.131 29.700 -0.085 0.000 0.866 216 E HN 0.094 8.442 8.360 -0.019 0.000 0.493 217 A N 0.352 123.315 122.820 0.239 0.000 2.567 217 A HA -0.135 4.327 4.320 0.263 0.017 0.236 217 A C 1.662 179.441 177.584 0.325 0.000 1.088 217 A CA 0.608 52.806 52.037 0.267 0.000 0.776 217 A CB 0.586 19.695 19.000 0.182 0.000 1.033 217 A HN -0.512 7.745 8.150 0.179 0.000 0.513 218 L N -2.498 118.805 121.223 0.132 0.000 2.456 218 L HA -0.213 4.186 4.340 0.099 0.000 0.224 218 L C 1.298 178.217 176.870 0.082 0.000 1.148 218 L CA 2.570 57.418 54.840 0.014 0.000 0.825 218 L CB -0.051 41.839 42.059 -0.281 0.000 0.937 218 L HN 0.589 8.900 8.230 0.030 -0.063 0.450 219 M N -5.403 114.265 119.600 0.114 0.000 2.510 219 M HA -0.078 4.472 4.480 0.117 0.000 0.256 219 M C -0.160 176.212 176.300 0.121 0.000 1.132 219 M CA -0.672 54.697 55.300 0.116 0.000 1.105 219 M CB -0.026 32.638 32.600 0.106 0.000 1.375 219 M HN -0.564 7.741 8.290 0.128 0.062 0.477 220 Y N 4.994 125.350 120.300 0.094 0.000 2.834 220 Y HA -0.060 4.651 4.550 0.070 -0.119 0.355 220 Y C -1.099 174.849 175.900 0.080 0.000 1.287 220 Y CA -2.197 55.953 58.100 0.083 0.000 1.647 220 Y CB 0.155 38.667 38.460 0.087 0.000 1.221 220 Y HN -0.825 7.495 8.280 0.304 0.142 0.519 221 P HA 0.228 4.543 4.420 -0.188 -0.007 0.211 221 P C -1.695 175.392 177.300 -0.355 0.000 1.856 221 P CA -0.386 62.532 63.100 -0.304 0.000 0.962 221 P CB -1.051 30.572 31.700 -0.128 0.000 1.785 222 L N -0.407 120.521 121.223 -0.493 0.000 3.688 222 L HA 0.007 4.234 4.340 -0.189 0.000 0.258 222 L C -2.492 174.261 176.870 -0.196 0.000 0.993 222 L CA 0.689 55.362 54.840 -0.278 0.000 1.283 222 L CB 1.379 43.323 42.059 -0.191 0.000 1.960 222 L HN -0.562 7.193 8.230 -0.687 0.063 0.652 223 Y N 4.494 124.676 120.300 -0.196 0.000 2.725 223 Y HA -0.219 4.347 4.550 0.027 0.000 0.408 223 Y C -1.391 174.313 175.900 -0.327 0.000 1.367 223 Y CA 0.196 58.222 58.100 -0.123 0.000 1.794 223 Y CB -0.736 37.663 38.460 -0.101 0.000 1.220 223 Y HN 0.076 8.327 8.280 -0.049 0.000 0.477 224 H N 1.195 120.530 119.070 0.441 0.000 4.562 224 H HA 0.124 4.841 4.556 0.268 0.000 0.326 224 H C -1.278 174.263 175.328 0.355 0.000 1.128 224 H CA -0.664 55.584 56.048 0.332 0.000 1.303 224 H CB 0.462 30.390 29.762 0.276 0.000 3.501 224 H HN 0.151 8.697 8.280 0.444 0.000 0.551 225 S N 0.059 116.016 115.700 0.428 0.000 2.645 225 S HA 0.052 4.750 4.470 0.381 0.000 0.266 225 S C -0.110 174.520 174.600 0.050 0.000 1.258 225 S CA -0.962 57.409 58.200 0.286 0.000 0.990 225 S CB 1.042 64.403 63.200 0.269 0.000 0.967 225 S HN -0.298 8.288 8.310 0.461 0.000 0.556 226 L N 3.811 124.955 121.223 -0.131 0.000 2.650 226 L HA 0.080 4.266 4.340 -0.258 0.000 0.239 226 L C 0.068 176.609 176.870 -0.549 0.000 1.412 226 L CA -0.207 54.410 54.840 -0.372 0.000 1.219 226 L CB -2.560 39.190 42.059 -0.515 0.000 1.534 226 L HN 0.618 8.820 8.230 -0.046 0.000 0.430 227 T N 0.019 114.407 114.554 -0.276 0.000 3.439 227 T HA -0.149 4.032 4.350 -0.282 0.000 0.251 227 T C -0.450 174.099 174.700 -0.252 0.000 1.108 227 T CA 1.005 62.890 62.100 -0.358 0.000 0.982 227 T CB -0.296 68.305 68.868 -0.445 0.000 1.024 227 T HN -0.642 7.424 8.240 -0.164 0.075 0.573 228 D N 3.707 123.996 120.400 -0.186 0.000 2.600 228 D HA -0.008 4.599 4.640 -0.056 0.000 0.226 228 D C -0.915 175.412 176.300 0.045 0.000 1.119 228 D CA 0.437 54.391 54.000 -0.077 0.000 1.051 228 D CB -1.092 39.652 40.800 -0.094 0.000 1.106 228 D HN -0.081 7.997 8.370 -0.282 0.123 0.491 229 L N 4.881 126.184 121.223 0.133 0.000 2.423 229 L HA 0.161 4.722 4.340 0.370 0.000 0.249 229 L C -1.605 175.355 176.870 0.149 0.000 1.276 229 L CA -0.725 54.276 54.840 0.268 0.000 1.199 229 L CB -2.382 39.939 42.059 0.436 0.000 1.407 229 L HN -0.020 8.202 8.230 0.057 0.042 0.410 230 T N 2.035 116.665 114.554 0.126 0.000 3.115 230 T HA 0.146 4.543 4.350 0.078 0.000 0.256 230 T C 0.091 174.857 174.700 0.110 0.000 0.970 230 T CA 0.097 62.251 62.100 0.089 0.000 1.010 230 T CB 1.730 70.632 68.868 0.058 0.000 1.151 230 T HN 0.067 8.317 8.240 0.143 0.075 0.479 231 R N 1.554 122.136 120.500 0.137 0.000 3.033 231 R HA 0.204 4.664 4.340 0.200 0.000 0.236 231 R C -1.505 174.918 176.300 0.206 0.000 1.774 231 R CA 0.428 56.628 56.100 0.166 0.000 1.401 231 R CB 0.782 31.148 30.300 0.110 0.000 1.539 231 R HN -0.788 7.558 8.270 0.127 0.000 0.618 232 F N 4.478 124.536 119.950 0.179 0.000 2.234 232 F HA -0.227 4.504 4.527 0.142 -0.119 0.299 232 F C -0.054 175.861 175.800 0.192 0.000 1.087 232 F CA 1.193 59.324 58.000 0.217 0.000 1.340 232 F CB 0.785 40.032 39.000 0.412 0.000 1.031 232 F HN 0.063 8.649 8.300 0.477 0.000 0.500 233 R N -1.637 119.145 120.500 0.470 0.000 2.331 233 R HA -0.383 4.149 4.340 0.320 0.000 0.335 233 R C -1.631 174.941 176.300 0.454 0.000 1.089 233 R CA -0.312 55.989 56.100 0.335 0.000 0.921 233 R CB -0.857 29.531 30.300 0.148 0.000 2.657 233 R HN -0.327 8.227 8.270 0.520 0.028 0.496 234 L N 0.774 122.267 121.223 0.451 0.000 2.367 234 L HA -0.120 4.465 4.340 0.409 0.000 0.215 234 L C 0.592 177.573 176.870 0.186 0.000 1.197 234 L CA 0.501 55.501 54.840 0.266 0.000 0.836 234 L CB 0.685 42.713 42.059 -0.052 0.000 1.242 234 L HN -0.316 8.145 8.230 0.385 0.000 0.553 235 S N -1.606 114.147 115.700 0.089 0.000 2.558 235 S HA -0.157 4.382 4.470 0.115 0.000 0.293 235 S C 0.691 175.335 174.600 0.073 0.000 1.292 235 S CA 1.036 59.287 58.200 0.085 0.000 1.063 235 S CB 0.410 63.642 63.200 0.054 0.000 0.831 235 S HN 0.234 8.540 8.310 -0.007 0.000 0.499 236 Q N 3.059 122.900 119.800 0.069 0.000 2.451 236 Q HA -0.194 4.180 4.340 0.057 0.000 0.206 236 Q C 0.412 176.433 176.000 0.036 0.000 0.947 236 Q CA 2.729 58.563 55.803 0.052 0.000 0.937 236 Q CB 0.110 28.875 28.738 0.045 0.000 1.025 236 Q HN 0.384 8.697 8.270 0.072 0.000 0.511 237 D N -1.262 119.163 120.400 0.042 0.000 2.463 237 D HA 0.079 4.930 4.640 0.008 -0.206 0.237 237 D C 0.498 176.843 176.300 0.075 0.000 1.013 237 D CA 1.069 55.087 54.000 0.030 0.000 0.910 237 D CB 0.286 41.094 40.800 0.013 0.000 1.080 237 D HN -0.068 8.266 8.370 0.054 0.068 0.498 238 D N -2.270 118.194 120.400 0.106 0.000 2.317 238 D HA -0.059 4.776 4.640 0.324 0.000 0.211 238 D C 1.245 177.597 176.300 0.087 0.000 0.966 238 D CA 2.179 56.281 54.000 0.171 0.000 0.876 238 D CB 0.243 41.136 40.800 0.155 0.000 0.927 238 D HN 0.261 8.678 8.370 0.079 0.000 0.519 239 I N -0.884 119.714 120.570 0.046 0.000 2.286 239 I HA -0.461 3.717 4.170 0.014 0.000 0.245 239 I C 0.451 176.554 176.117 -0.022 0.000 1.104 239 I CA 3.154 64.465 61.300 0.018 0.000 1.397 239 I CB 0.163 38.185 38.000 0.036 0.000 1.072 239 I HN -0.727 7.406 8.210 0.050 0.106 0.417 240 N N -1.007 117.687 118.700 -0.010 0.000 2.651 240 N HA -0.291 4.383 4.740 -0.110 0.000 0.193 240 N C 0.641 176.134 175.510 -0.030 0.000 1.149 240 N CA 2.097 55.116 53.050 -0.052 0.000 0.933 240 N CB -0.415 38.045 38.487 -0.045 0.000 0.974 240 N HN -0.460 7.849 8.380 0.014 0.079 0.448 241 G N -1.875 106.963 108.800 0.064 0.000 2.673 241 G HA2 0.070 4.133 3.960 0.173 0.000 0.208 241 G HA3 0.070 4.157 3.960 0.213 0.000 0.208 241 G C -0.068 174.849 174.900 0.028 0.000 1.128 241 G CA 0.682 45.860 45.100 0.130 0.000 0.805 241 G HN -0.312 7.806 8.290 0.071 0.215 0.526 242 I N 2.081 122.641 120.570 -0.017 0.000 2.916 242 I HA -0.245 3.950 4.170 0.041 0.000 0.267 242 I C 0.459 176.443 176.117 -0.221 0.000 1.263 242 I CA 0.974 62.259 61.300 -0.024 0.000 1.471 242 I CB 0.469 38.486 38.000 0.029 0.000 1.089 242 I HN -0.392 7.690 8.210 -0.008 0.123 0.468 243 Q N -2.716 116.799 119.800 -0.474 0.000 2.373 243 Q HA -0.165 2.498 4.340 -2.795 0.000 0.206 243 Q C -0.218 175.482 176.000 -0.499 0.000 0.942 243 Q CA 1.175 56.278 55.803 -1.166 0.000 0.953 243 Q CB -0.353 27.950 28.738 -0.725 0.000 1.022 243 Q HN -0.287 7.819 8.270 -0.270 0.002 0.502 244 S N -1.074 114.549 115.700 -0.128 0.000 2.830 244 S HA 0.085 4.620 4.470 0.108 0.000 0.249 244 S C 1.382 176.062 174.600 0.133 0.000 1.084 244 S CA 1.570 59.818 58.200 0.080 0.000 0.852 244 S CB 1.194 64.505 63.200 0.185 0.000 0.802 244 S HN -0.402 7.658 8.310 -0.106 0.186 0.481 245 L N 2.974 124.267 121.223 0.115 0.000 1.971 245 L HA -0.311 4.116 4.340 0.146 0.000 0.215 245 L C 1.709 178.692 176.870 0.187 0.000 1.072 245 L CA 2.976 57.903 54.840 0.145 0.000 0.758 245 L CB -0.937 41.208 42.059 0.144 0.000 0.889 245 L HN -0.615 7.657 8.230 0.070 0.000 0.433 246 Y N -0.169 120.173 120.300 0.071 0.000 2.897 246 Y HA -0.265 4.312 4.550 0.044 0.000 0.301 246 Y C 1.081 177.014 175.900 0.055 0.000 1.166 246 Y CA 0.401 58.536 58.100 0.057 0.000 1.469 246 Y CB -1.206 37.295 38.460 0.067 0.000 0.973 246 Y HN -0.593 7.826 8.280 0.231 0.000 0.570 247 G N 0.296 109.252 108.800 0.261 0.000 2.740 247 G HA2 -0.362 3.715 3.960 0.195 0.000 0.224 247 G HA3 -0.362 3.682 3.960 0.140 0.000 0.224 247 G C -1.445 173.536 174.900 0.133 0.000 1.156 247 G CA 0.973 46.183 45.100 0.184 0.000 0.766 247 G HN 0.068 8.287 8.290 0.211 0.198 0.623 248 P HA 0.000 4.442 4.420 0.036 0.000 0.216 248 P CA 0.000 63.121 63.100 0.035 0.000 0.800 248 P CB 0.000 31.711 31.700 0.018 0.000 0.726