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 1xye_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 H N 1.320 120.365 119.070 -0.042 0.000 4.775 2 H HA 0.088 4.645 4.556 0.002 0.000 0.168 2 H C -1.003 174.298 175.328 -0.046 0.000 0.825 2 H CA 0.554 56.579 56.048 -0.039 0.000 1.374 2 H CB -0.254 29.491 29.762 -0.029 0.000 1.579 2 H HN 0.328 8.608 8.280 -0.000 0.000 0.878 3 L N 3.877 124.981 121.223 -0.198 0.000 2.305 3 L HA 0.150 4.491 4.340 0.002 0.000 0.284 3 L C 0.683 177.407 176.870 -0.243 0.000 1.013 3 L CA -0.533 54.182 54.840 -0.209 0.000 0.819 3 L CB 1.860 43.830 42.059 -0.149 0.000 1.227 3 L HN 0.339 8.569 8.230 -0.000 0.000 0.417 4 T N 4.711 119.116 114.554 -0.248 0.000 2.900 4 T HA 0.046 4.397 4.350 0.002 0.000 0.307 4 T C -1.627 172.992 174.700 -0.136 0.000 1.065 4 T CA -0.771 61.212 62.100 -0.194 0.000 1.105 4 T CB 1.091 69.863 68.868 -0.160 0.000 0.979 4 T HN 0.409 8.649 8.240 -0.000 0.000 0.544 5 P HA -0.145 4.275 4.420 -0.000 0.000 0.215 5 P C 1.642 178.896 177.300 -0.076 0.000 1.157 5 P CA 0.950 64.000 63.100 -0.084 0.000 0.868 5 P CB 0.106 31.766 31.700 -0.066 0.000 0.788 6 E N 0.408 120.566 120.200 -0.070 0.000 2.153 6 E HA -0.210 4.142 4.350 0.002 0.000 0.194 6 E C 1.704 178.260 176.600 -0.074 0.000 0.988 6 E CA 1.269 57.633 56.400 -0.061 0.000 0.811 6 E CB -0.949 28.720 29.700 -0.051 0.000 0.746 6 E HN 0.435 8.795 8.360 -0.000 0.000 0.466 7 E N 1.481 121.625 120.200 -0.094 0.000 2.016 7 E HA -0.093 4.258 4.350 0.002 0.000 0.190 7 E C 2.129 178.651 176.600 -0.129 0.000 0.985 7 E CA 0.866 57.198 56.400 -0.114 0.000 0.802 7 E CB -0.085 29.538 29.700 -0.128 0.000 0.762 7 E HN 0.191 8.551 8.360 -0.000 0.000 0.448 8 K N 0.764 121.088 120.400 -0.128 0.000 2.089 8 K HA -0.189 4.133 4.320 0.002 0.000 0.210 8 K C 2.384 178.923 176.600 -0.102 0.000 1.048 8 K CA 1.755 57.965 56.287 -0.128 0.000 0.926 8 K CB -0.254 32.180 32.500 -0.111 0.000 0.714 8 K HN 0.056 8.306 8.250 -0.000 0.000 0.448 9 S N -0.019 115.635 115.700 -0.076 0.000 2.496 9 S HA 0.087 4.558 4.470 0.002 0.000 0.224 9 S C 2.005 176.586 174.600 -0.032 0.000 0.996 9 S CA 0.508 58.680 58.200 -0.047 0.000 0.927 9 S CB 0.144 63.322 63.200 -0.037 0.000 0.774 9 S HN 0.287 8.597 8.310 -0.000 0.000 0.524 10 A N 1.275 124.066 122.820 -0.049 0.000 1.929 10 A HA 0.180 4.501 4.320 0.002 0.000 0.216 10 A C 2.297 179.891 177.584 0.015 0.000 1.176 10 A CA 1.314 53.338 52.037 -0.022 0.000 0.628 10 A CB -0.956 18.018 19.000 -0.043 0.000 0.816 10 A HN 0.436 8.586 8.150 -0.000 0.000 0.444 11 V N -0.289 119.572 119.914 -0.088 0.000 2.261 11 V HA -0.232 3.889 4.120 0.002 0.000 0.246 11 V C 2.776 178.929 176.094 0.098 0.000 1.047 11 V CA 2.571 64.769 62.300 -0.170 0.000 1.015 11 V CB -1.177 30.383 31.823 -0.439 0.000 0.642 11 V HN 0.585 8.775 8.190 -0.000 0.000 0.446 12 T N 0.271 114.846 114.554 0.035 0.000 2.708 12 T HA -0.158 4.194 4.350 0.002 0.000 0.266 12 T C 2.043 176.834 174.700 0.151 0.000 1.037 12 T CA 1.686 63.843 62.100 0.095 0.000 1.146 12 T CB -0.468 68.412 68.868 0.019 0.000 0.865 12 T HN 0.563 8.803 8.240 -0.000 0.000 0.435 13 A N 0.838 123.714 122.820 0.094 0.000 1.933 13 A HA -0.020 4.301 4.320 0.002 0.000 0.218 13 A C 2.242 179.882 177.584 0.092 0.000 1.175 13 A CA 1.294 53.379 52.037 0.079 0.000 0.628 13 A CB -0.760 18.264 19.000 0.040 0.000 0.814 13 A HN 0.415 8.565 8.150 -0.000 0.000 0.444 14 L N -1.524 119.774 121.223 0.124 0.000 2.072 14 L HA -0.065 4.276 4.340 0.002 0.000 0.205 14 L C 2.279 179.211 176.870 0.104 0.000 1.079 14 L CA 1.487 56.334 54.840 0.011 0.000 0.752 14 L CB -0.441 41.644 42.059 0.043 0.000 0.906 14 L HN 0.684 8.914 8.230 -0.000 0.000 0.436 15 W N 0.256 121.627 121.300 0.118 0.000 2.364 15 W HA -0.147 4.514 4.660 0.002 0.000 0.281 15 W C 1.824 178.414 176.519 0.120 0.000 1.219 15 W CA 1.115 58.556 57.345 0.160 0.000 1.220 15 W CB -0.201 29.384 29.460 0.207 0.000 1.127 15 W HN 0.389 8.569 8.180 -0.000 0.000 0.556 16 G N 0.428 109.324 108.800 0.161 0.000 2.471 16 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 16 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 16 G C 1.425 176.336 174.900 0.018 0.000 1.125 16 G CA 0.469 45.614 45.100 0.075 0.000 0.775 16 G HN 0.238 8.528 8.290 -0.000 0.000 0.548 17 K N -0.064 120.359 120.400 0.038 0.000 2.374 17 K HA 0.238 4.559 4.320 0.002 0.000 0.196 17 K C -0.080 176.587 176.600 0.111 0.000 1.023 17 K CA -0.253 56.103 56.287 0.114 0.000 1.103 17 K CB 1.210 33.863 32.500 0.256 0.000 0.848 17 K HN 0.105 8.355 8.250 -0.000 0.000 0.528 18 V N 2.827 122.678 119.914 -0.105 0.000 2.498 18 V HA 0.030 4.151 4.120 0.002 0.000 0.279 18 V C 0.215 176.122 176.094 -0.311 0.000 1.048 18 V CA -0.780 61.345 62.300 -0.291 0.000 0.967 18 V CB 1.078 32.396 31.823 -0.842 0.000 0.988 18 V HN 0.238 8.428 8.190 -0.000 0.000 0.473 19 N N 4.705 123.249 118.700 -0.261 0.000 2.521 19 N HA 0.104 4.845 4.740 0.002 0.000 0.236 19 N C 0.769 176.144 175.510 -0.226 0.000 1.067 19 N CA 0.003 52.935 53.050 -0.196 0.000 0.939 19 N CB 1.487 39.890 38.487 -0.140 0.000 1.201 19 N HN 0.402 8.782 8.380 -0.000 0.000 0.511 20 V N 2.927 122.725 119.914 -0.192 0.000 2.469 20 V HA -0.233 3.888 4.120 0.002 0.000 0.251 20 V C 1.352 177.399 176.094 -0.077 0.000 1.064 20 V CA 1.642 63.866 62.300 -0.125 0.000 1.066 20 V CB -0.331 31.485 31.823 -0.012 0.000 0.667 20 V HN 0.545 8.735 8.190 -0.000 0.000 0.461 21 D N 0.105 120.466 120.400 -0.065 0.000 2.078 21 D HA -0.158 4.483 4.640 0.002 0.000 0.193 21 D C 2.242 178.500 176.300 -0.071 0.000 0.990 21 D CA 1.504 55.475 54.000 -0.048 0.000 0.827 21 D CB -0.281 40.497 40.800 -0.037 0.000 0.975 21 D HN 0.532 8.902 8.370 -0.000 0.000 0.451 22 E N 0.198 120.343 120.200 -0.092 0.000 2.077 22 E HA -0.107 4.244 4.350 0.002 0.000 0.193 22 E C 2.285 178.801 176.600 -0.140 0.000 0.989 22 E CA 0.636 56.980 56.400 -0.093 0.000 0.800 22 E CB 0.007 29.668 29.700 -0.065 0.000 0.746 22 E HN 0.070 8.430 8.360 -0.000 0.000 0.452 23 V N 0.868 120.645 119.914 -0.227 0.000 2.358 23 V HA -0.170 3.951 4.120 0.002 0.000 0.246 23 V C 2.348 178.345 176.094 -0.162 0.000 1.047 23 V CA 2.015 64.144 62.300 -0.284 0.000 1.035 23 V CB -0.812 30.784 31.823 -0.378 0.000 0.658 23 V HN 0.410 8.600 8.190 -0.000 0.000 0.452 24 G N -0.282 108.454 108.800 -0.106 0.000 2.422 24 G HA2 -0.111 3.850 3.960 0.002 0.000 0.218 24 G HA3 -0.111 3.850 3.960 0.002 0.000 0.218 24 G C 1.585 176.436 174.900 -0.080 0.000 1.140 24 G CA 0.880 45.935 45.100 -0.074 0.000 0.775 24 G HN 0.581 8.871 8.290 -0.000 0.000 0.545 25 G N 0.524 109.279 108.800 -0.075 0.000 2.402 25 G HA2 -0.143 3.819 3.960 0.002 0.000 0.216 25 G HA3 -0.143 3.819 3.960 0.002 0.000 0.216 25 G C 1.523 176.379 174.900 -0.073 0.000 1.162 25 G CA 1.118 46.180 45.100 -0.064 0.000 0.777 25 G HN 0.529 8.819 8.290 -0.000 0.000 0.539 26 E N 0.409 120.559 120.200 -0.084 0.000 2.106 26 E HA 0.050 4.401 4.350 0.002 0.000 0.192 26 E C 2.666 179.214 176.600 -0.087 0.000 0.984 26 E CA 1.102 57.450 56.400 -0.087 0.000 0.806 26 E CB -0.241 29.405 29.700 -0.090 0.000 0.750 26 E HN 0.325 8.685 8.360 -0.000 0.000 0.458 27 A N 0.706 123.469 122.820 -0.094 0.000 1.855 27 A HA -0.132 4.190 4.320 0.002 0.000 0.215 27 A C 2.137 179.681 177.584 -0.066 0.000 1.191 27 A CA 1.299 53.286 52.037 -0.084 0.000 0.613 27 A CB -0.726 18.213 19.000 -0.102 0.000 0.829 27 A HN 0.385 8.535 8.150 -0.000 0.000 0.442 28 L N 0.052 121.228 121.223 -0.079 0.000 2.093 28 L HA 0.025 4.366 4.340 0.002 0.000 0.208 28 L C 2.389 179.215 176.870 -0.072 0.000 1.085 28 L CA 2.143 56.934 54.840 -0.081 0.000 0.755 28 L CB -0.920 41.063 42.059 -0.128 0.000 0.904 28 L HN 0.316 8.546 8.230 -0.000 0.000 0.435 29 G N -0.906 107.853 108.800 -0.068 0.000 2.421 29 G HA2 -0.254 3.708 3.960 0.002 0.000 0.216 29 G HA3 -0.254 3.708 3.960 0.002 0.000 0.216 29 G C 1.752 176.621 174.900 -0.050 0.000 1.171 29 G CA 0.659 45.725 45.100 -0.057 0.000 0.775 29 G HN 0.356 8.646 8.290 -0.000 0.000 0.543 30 R N -0.572 119.896 120.500 -0.052 0.000 2.152 30 R HA -0.004 4.337 4.340 0.002 0.000 0.232 30 R C 2.455 178.730 176.300 -0.042 0.000 1.117 30 R CA 0.945 57.013 56.100 -0.054 0.000 0.981 30 R CB -0.385 29.886 30.300 -0.049 0.000 0.870 30 R HN 0.385 8.655 8.270 -0.000 0.000 0.451 31 L N 0.862 122.083 121.223 -0.003 0.000 2.046 31 L HA -0.137 4.204 4.340 0.002 0.000 0.208 31 L C 1.855 178.734 176.870 0.016 0.000 1.077 31 L CA 1.667 56.545 54.840 0.062 0.000 0.747 31 L CB -0.172 41.920 42.059 0.054 0.000 0.896 31 L HN 0.122 8.352 8.230 -0.000 0.000 0.432 32 L N -1.858 119.359 121.223 -0.011 0.000 2.156 32 L HA -0.123 4.218 4.340 0.002 0.000 0.208 32 L C 2.323 179.160 176.870 -0.056 0.000 1.095 32 L CA 0.625 55.457 54.840 -0.013 0.000 0.770 32 L CB -0.560 41.500 42.059 0.002 0.000 0.914 32 L HN 0.124 8.354 8.230 -0.000 0.000 0.439 33 V N -0.889 118.981 119.914 -0.073 0.000 2.407 33 V HA -0.148 3.974 4.120 0.002 0.000 0.245 33 V C 2.288 178.282 176.094 -0.168 0.000 1.041 33 V CA 1.079 63.324 62.300 -0.091 0.000 1.040 33 V CB 0.180 31.958 31.823 -0.076 0.000 0.671 33 V HN 0.177 8.367 8.190 -0.000 0.000 0.455 34 V N -1.580 118.174 119.914 -0.268 0.000 2.591 34 V HA -0.047 4.074 4.120 0.002 0.000 0.249 34 V C 0.578 176.175 176.094 -0.828 0.000 1.053 34 V CA 1.093 63.076 62.300 -0.527 0.000 1.068 34 V CB -0.530 30.889 31.823 -0.672 0.000 0.689 34 V HN 0.605 8.795 8.190 -0.000 0.000 0.462 35 Y N -0.552 119.517 120.300 -0.385 0.000 2.787 35 Y HA 0.410 4.961 4.550 0.002 0.000 0.352 35 Y C -1.939 173.443 175.900 -0.863 0.000 1.027 35 Y CA -2.763 54.784 58.100 -0.922 0.000 1.219 35 Y CB 0.651 38.483 38.460 -1.048 0.000 1.110 35 Y HN 0.114 8.394 8.280 -0.000 0.000 0.614 36 P HA -0.189 4.231 4.420 -0.000 0.000 0.219 36 P C 1.206 178.537 177.300 0.052 0.000 1.146 36 P CA 1.644 64.711 63.100 -0.055 0.000 0.808 36 P CB -0.065 31.691 31.700 0.093 0.000 0.779 37 W N 0.128 121.487 121.300 0.098 0.000 2.525 37 W HA -0.060 4.601 4.660 0.002 0.000 0.259 37 W C 1.452 178.012 176.519 0.069 0.000 1.253 37 W CA 1.306 58.684 57.345 0.055 0.000 1.262 37 W CB -2.444 27.042 29.460 0.043 0.000 1.122 37 W HN -0.076 8.104 8.180 -0.000 0.000 0.607 38 T N -1.427 113.086 114.554 -0.069 0.000 3.051 38 T HA -0.163 4.188 4.350 0.002 0.000 0.269 38 T C 1.435 176.289 174.700 0.256 0.000 1.127 38 T CA 1.325 63.517 62.100 0.154 0.000 1.107 38 T CB -0.537 68.376 68.868 0.075 0.000 0.898 38 T HN 0.465 8.705 8.240 -0.000 0.000 0.517 39 Q N 1.011 120.900 119.800 0.148 0.000 2.500 39 Q HA -0.040 4.301 4.340 0.002 0.000 0.213 39 Q C 2.515 178.533 176.000 0.031 0.000 0.974 39 Q CA 0.671 56.574 55.803 0.166 0.000 0.918 39 Q CB -0.280 28.521 28.738 0.106 0.000 0.980 39 Q HN 0.752 9.022 8.270 -0.000 0.000 0.505 40 R N -0.141 120.273 120.500 -0.144 0.000 2.120 40 R HA -0.116 4.225 4.340 0.002 0.000 0.234 40 R C 1.146 177.166 176.300 -0.467 0.000 1.123 40 R CA 1.373 57.263 56.100 -0.351 0.000 0.975 40 R CB -0.444 29.520 30.300 -0.559 0.000 0.866 40 R HN 0.176 8.446 8.270 -0.000 0.000 0.446 41 F N 0.113 119.870 119.950 -0.321 0.000 2.615 41 F HA 0.158 4.686 4.527 0.002 0.000 0.297 41 F C 0.742 176.045 175.800 -0.829 0.000 1.124 41 F CA 0.366 58.002 58.000 -0.606 0.000 1.451 41 F CB 0.133 38.603 39.000 -0.883 0.000 1.103 41 F HN -0.110 8.190 8.300 -0.000 0.000 0.569 42 F N -0.332 119.552 119.950 -0.111 0.000 2.772 42 F HA 0.245 4.773 4.527 0.002 0.000 0.302 42 F C 1.528 177.197 175.800 -0.219 0.000 1.136 42 F CA -0.799 56.947 58.000 -0.423 0.000 1.322 42 F CB -0.540 38.096 39.000 -0.606 0.000 0.967 42 F HN -0.166 8.134 8.300 -0.000 0.000 0.513 43 E N 0.308 120.512 120.200 0.006 0.000 2.097 43 E HA -0.215 4.136 4.350 0.002 0.000 0.196 43 E C 2.168 178.843 176.600 0.125 0.000 1.000 43 E CA 1.804 58.237 56.400 0.055 0.000 0.804 43 E CB -0.442 29.268 29.700 0.015 0.000 0.740 43 E HN 0.403 8.763 8.360 -0.000 0.000 0.454 44 S N -0.150 115.645 115.700 0.159 0.000 2.660 44 S HA -0.003 4.469 4.470 0.002 0.000 0.223 44 S C 1.400 176.229 174.600 0.382 0.000 0.963 44 S CA -0.065 58.268 58.200 0.222 0.000 0.932 44 S CB -0.320 62.997 63.200 0.195 0.000 0.775 44 S HN -0.006 8.304 8.310 -0.000 0.000 0.531 45 F N 2.424 122.435 119.950 0.102 0.000 2.512 45 F HA 0.410 4.939 4.527 0.002 0.000 0.296 45 F C 1.907 177.736 175.800 0.049 0.000 1.110 45 F CA -0.162 57.884 58.000 0.077 0.000 1.446 45 F CB -0.441 38.613 39.000 0.090 0.000 1.092 45 F HN 0.538 8.838 8.300 -0.000 0.000 0.554 46 G N -0.329 108.608 108.800 0.228 0.000 2.301 46 G HA2 -0.166 3.795 3.960 0.002 0.000 0.194 46 G HA3 -0.166 3.795 3.960 0.002 0.000 0.194 46 G C -1.253 173.710 174.900 0.105 0.000 1.266 46 G CA -0.478 44.699 45.100 0.128 0.000 1.210 46 G HN 0.055 8.345 8.290 -0.000 0.000 0.524 47 D N 1.100 121.545 120.400 0.075 0.000 2.325 47 D HA 0.551 5.192 4.640 0.002 0.000 0.251 47 D C 1.042 177.379 176.300 0.062 0.000 1.196 47 D CA 0.016 54.051 54.000 0.058 0.000 0.866 47 D CB 0.415 41.238 40.800 0.038 0.000 1.101 47 D HN 0.446 8.816 8.370 -0.000 0.000 0.476 48 L N 2.774 124.034 121.223 0.061 0.000 3.267 48 L HA 0.121 4.462 4.340 0.002 0.000 0.289 48 L C 1.608 178.502 176.870 0.039 0.000 1.260 48 L CA -0.192 54.682 54.840 0.056 0.000 1.034 48 L CB 0.339 42.443 42.059 0.076 0.000 1.413 48 L HN 0.277 8.507 8.230 -0.000 0.000 0.594 49 S N -1.370 114.349 115.700 0.033 0.000 2.428 49 S HA -0.014 4.457 4.470 0.002 0.000 0.230 49 S C 1.061 175.672 174.600 0.017 0.000 1.014 49 S CA 0.747 58.962 58.200 0.026 0.000 0.957 49 S CB -0.451 62.763 63.200 0.023 0.000 0.784 49 S HN 0.531 8.841 8.310 -0.000 0.000 0.499 50 T N -2.382 112.180 114.554 0.013 0.000 2.906 50 T HA 0.544 4.895 4.350 0.002 0.000 0.295 50 T C -2.779 171.921 174.700 -0.001 0.000 1.075 50 T CA -2.039 60.064 62.100 0.005 0.000 1.005 50 T CB 1.802 70.672 68.868 0.003 0.000 1.136 50 T HN -0.260 7.980 8.240 -0.000 0.000 0.498 51 P HA -0.099 4.321 4.420 -0.000 0.000 0.216 51 P C 1.101 178.392 177.300 -0.016 0.000 1.153 51 P CA 1.176 64.265 63.100 -0.018 0.000 0.858 51 P CB 0.019 31.705 31.700 -0.023 0.000 0.789 52 D N -0.420 119.973 120.400 -0.012 0.000 2.117 52 D HA -0.146 4.496 4.640 0.002 0.000 0.197 52 D C 1.956 178.251 176.300 -0.008 0.000 0.987 52 D CA 1.574 55.566 54.000 -0.013 0.000 0.829 52 D CB -0.462 40.332 40.800 -0.010 0.000 0.961 52 D HN 0.112 8.482 8.370 -0.000 0.000 0.460 53 A N 1.241 124.060 122.820 -0.002 0.000 1.877 53 A HA -0.126 4.196 4.320 0.002 0.000 0.216 53 A C 2.630 180.219 177.584 0.009 0.000 1.186 53 A CA 1.157 53.197 52.037 0.006 0.000 0.620 53 A CB -0.817 18.191 19.000 0.013 0.000 0.822 53 A HN 0.117 8.267 8.150 -0.000 0.000 0.443 54 V N 0.048 119.966 119.914 0.007 0.000 2.261 54 V HA -0.291 3.830 4.120 0.002 0.000 0.246 54 V C 2.632 178.724 176.094 -0.004 0.000 1.047 54 V CA 2.067 64.372 62.300 0.009 0.000 1.015 54 V CB -0.699 31.123 31.823 -0.002 0.000 0.642 54 V HN 0.511 8.701 8.190 -0.000 0.000 0.446 55 M N 0.475 120.066 119.600 -0.016 0.000 2.374 55 M HA -0.006 4.476 4.480 0.002 0.000 0.264 55 M C 2.047 178.332 176.300 -0.025 0.000 1.067 55 M CA 1.710 56.994 55.300 -0.027 0.000 1.103 55 M CB -1.531 31.048 32.600 -0.034 0.000 1.402 55 M HN 0.455 8.745 8.290 -0.000 0.000 0.444 56 G N -0.226 108.564 108.800 -0.017 0.000 2.986 56 G HA2 -0.064 3.897 3.960 0.002 0.000 0.213 56 G HA3 -0.064 3.897 3.960 0.002 0.000 0.213 56 G C 0.640 175.530 174.900 -0.017 0.000 1.156 56 G CA -0.279 44.810 45.100 -0.018 0.000 0.763 56 G HN 0.379 8.669 8.290 -0.000 0.000 0.547 57 N N 1.363 120.058 118.700 -0.009 0.000 2.438 57 N HA 0.097 4.838 4.740 0.002 0.000 0.267 57 N C -1.477 174.011 175.510 -0.037 0.000 1.222 57 N CA -1.273 51.771 53.050 -0.010 0.000 0.930 57 N CB 2.159 40.661 38.487 0.027 0.000 1.083 57 N HN -0.062 8.318 8.380 -0.000 0.000 0.476 58 P HA -0.044 4.376 4.420 -0.000 0.000 0.219 58 P C 0.808 178.030 177.300 -0.130 0.000 1.150 58 P CA 1.210 64.263 63.100 -0.078 0.000 0.814 58 P CB 0.441 32.096 31.700 -0.074 0.000 0.787 59 K N -0.525 119.736 120.400 -0.231 0.000 2.155 59 K HA -0.024 4.297 4.320 0.002 0.000 0.203 59 K C 1.952 178.329 176.600 -0.373 0.000 1.052 59 K CA 0.791 56.777 56.287 -0.501 0.000 0.948 59 K CB -0.514 31.388 32.500 -0.997 0.000 0.728 59 K HN -0.036 8.214 8.250 -0.000 0.000 0.448 60 V N 1.638 121.500 119.914 -0.086 0.000 2.307 60 V HA -0.242 3.879 4.120 0.002 0.000 0.245 60 V C 1.983 178.096 176.094 0.031 0.000 1.045 60 V CA 1.682 64.043 62.300 0.101 0.000 1.024 60 V CB -0.266 31.598 31.823 0.069 0.000 0.651 60 V HN 0.269 8.459 8.190 -0.000 0.000 0.449 61 K N 0.201 120.591 120.400 -0.017 0.000 2.026 61 K HA -0.137 4.184 4.320 0.002 0.000 0.208 61 K C 2.260 178.857 176.600 -0.006 0.000 1.048 61 K CA 1.576 57.849 56.287 -0.023 0.000 0.929 61 K CB -0.416 32.063 32.500 -0.034 0.000 0.713 61 K HN 0.469 8.719 8.250 -0.000 0.000 0.439 62 A N 0.720 123.535 122.820 -0.010 0.000 1.969 62 A HA -0.188 4.133 4.320 0.002 0.000 0.218 62 A C 1.927 179.573 177.584 0.103 0.000 1.169 62 A CA 1.550 53.597 52.037 0.017 0.000 0.635 62 A CB -0.625 18.361 19.000 -0.022 0.000 0.810 62 A HN 0.316 8.466 8.150 -0.000 0.000 0.445 63 H N 0.021 119.100 119.070 0.015 0.000 2.357 63 H HA -0.006 4.551 4.556 0.002 0.000 0.301 63 H C 2.197 177.573 175.328 0.081 0.000 1.082 63 H CA 1.457 57.571 56.048 0.110 0.000 1.342 63 H CB -0.720 29.205 29.762 0.272 0.000 1.389 63 H HN 0.319 8.599 8.280 -0.000 0.000 0.511 64 G N 0.483 109.254 108.800 -0.048 0.000 2.442 64 G HA2 -0.326 3.635 3.960 0.002 0.000 0.219 64 G HA3 -0.326 3.635 3.960 0.002 0.000 0.219 64 G C 1.749 176.617 174.900 -0.053 0.000 1.141 64 G CA 0.917 45.952 45.100 -0.109 0.000 0.763 64 G HN 0.480 8.770 8.290 -0.000 0.000 0.554 65 K N 0.398 120.796 120.400 -0.002 0.000 2.155 65 K HA 0.011 4.332 4.320 0.002 0.000 0.203 65 K C 2.372 179.013 176.600 0.068 0.000 1.052 65 K CA 1.222 57.527 56.287 0.030 0.000 0.948 65 K CB -0.146 32.371 32.500 0.028 0.000 0.728 65 K HN 0.256 8.506 8.250 -0.000 0.000 0.448 66 K N 0.274 120.725 120.400 0.085 0.000 2.025 66 K HA -0.072 4.250 4.320 0.002 0.000 0.207 66 K C 1.936 178.607 176.600 0.119 0.000 1.049 66 K CA 1.192 57.559 56.287 0.133 0.000 0.933 66 K CB 0.007 32.641 32.500 0.223 0.000 0.714 66 K HN -0.051 8.199 8.250 -0.000 0.000 0.438 67 V N 1.092 121.021 119.914 0.026 0.000 2.255 67 V HA -0.256 3.865 4.120 0.002 0.000 0.247 67 V C 2.187 178.343 176.094 0.103 0.000 1.051 67 V CA 1.682 63.995 62.300 0.021 0.000 1.018 67 V CB -0.333 31.410 31.823 -0.133 0.000 0.641 67 V HN 0.298 8.488 8.190 -0.000 0.000 0.445 68 L N 0.451 121.729 121.223 0.091 0.000 2.217 68 L HA 0.032 4.374 4.340 0.002 0.000 0.211 68 L C 2.349 179.405 176.870 0.309 0.000 1.107 68 L CA 1.775 56.735 54.840 0.199 0.000 0.783 68 L CB -0.978 41.166 42.059 0.141 0.000 0.919 68 L HN 0.344 8.574 8.230 -0.000 0.000 0.442 69 G N -1.106 107.826 108.800 0.220 0.000 2.459 69 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 69 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 69 G C 1.670 176.717 174.900 0.245 0.000 1.183 69 G CA 0.731 45.965 45.100 0.223 0.000 0.776 69 G HN 0.501 8.791 8.290 -0.000 0.000 0.552 70 A N 0.155 123.118 122.820 0.238 0.000 1.933 70 A HA 0.068 4.389 4.320 0.002 0.000 0.218 70 A C 2.175 179.974 177.584 0.358 0.000 1.175 70 A CA 1.552 53.752 52.037 0.272 0.000 0.628 70 A CB -0.530 18.641 19.000 0.285 0.000 0.814 70 A HN 0.412 8.562 8.150 -0.000 0.000 0.444 71 F N 0.554 120.613 119.950 0.183 0.000 2.102 71 F HA -0.151 4.377 4.527 0.002 0.000 0.298 71 F C 2.703 178.545 175.800 0.070 0.000 1.105 71 F CA 1.806 59.883 58.000 0.130 0.000 1.239 71 F CB -0.373 38.646 39.000 0.031 0.000 0.991 71 F HN 0.222 8.522 8.300 -0.000 0.000 0.474 72 S N 0.161 116.054 115.700 0.321 0.000 2.353 72 S HA -0.234 4.237 4.470 0.002 0.000 0.222 72 S C 1.715 176.358 174.600 0.072 0.000 1.035 72 S CA 1.874 60.213 58.200 0.232 0.000 1.025 72 S CB -0.576 62.961 63.200 0.561 0.000 0.902 72 S HN 0.492 8.802 8.310 -0.000 0.000 0.440 73 D N 0.490 120.964 120.400 0.122 0.000 2.178 73 D HA -0.042 4.599 4.640 0.002 0.000 0.201 73 D C 1.975 178.311 176.300 0.060 0.000 0.980 73 D CA 1.162 55.214 54.000 0.087 0.000 0.842 73 D CB -0.934 39.918 40.800 0.087 0.000 0.948 73 D HN 0.536 8.906 8.370 -0.000 0.000 0.472 74 G N 0.520 109.292 108.800 -0.048 0.000 2.471 74 G HA2 -0.137 3.825 3.960 0.002 0.000 0.219 74 G HA3 -0.137 3.825 3.960 0.002 0.000 0.219 74 G C 1.621 176.430 174.900 -0.151 0.000 1.125 74 G CA -0.007 44.995 45.100 -0.163 0.000 0.775 74 G HN 0.268 8.558 8.290 -0.000 0.000 0.548 75 L N 0.421 121.482 121.223 -0.271 0.000 2.465 75 L HA 0.110 4.452 4.340 0.002 0.000 0.224 75 L C 2.830 179.560 176.870 -0.234 0.000 1.145 75 L CA 0.518 55.160 54.840 -0.330 0.000 0.834 75 L CB -0.008 41.758 42.059 -0.487 0.000 0.944 75 L HN 0.289 8.519 8.230 -0.000 0.000 0.451 76 A N -1.581 121.106 122.820 -0.222 0.000 2.275 76 A HA 0.013 4.335 4.320 0.002 0.000 0.212 76 A C 0.637 177.887 177.584 -0.557 0.000 1.201 76 A CA 0.248 52.070 52.037 -0.357 0.000 0.843 76 A CB -0.514 18.237 19.000 -0.416 0.000 0.873 76 A HN 0.482 8.632 8.150 -0.000 0.000 0.492 77 H N -1.079 117.884 119.070 -0.178 0.000 2.637 77 H HA 0.345 4.902 4.556 0.002 0.000 0.245 77 H C 0.907 176.136 175.328 -0.164 0.000 1.190 77 H CA -0.319 55.625 56.048 -0.175 0.000 0.934 77 H CB 0.139 29.764 29.762 -0.229 0.000 1.950 77 H HN 0.255 8.535 8.280 -0.000 0.000 0.614 78 L N 0.015 121.187 121.223 -0.085 0.000 2.353 78 L HA -0.137 4.204 4.340 0.002 0.000 0.220 78 L C 1.065 177.896 176.870 -0.064 0.000 1.133 78 L CA 1.045 55.830 54.840 -0.092 0.000 0.798 78 L CB 0.060 42.043 42.059 -0.126 0.000 0.922 78 L HN 0.388 8.618 8.230 -0.000 0.000 0.445 79 D N -0.518 119.850 120.400 -0.053 0.000 2.355 79 D HA -0.047 4.594 4.640 0.002 0.000 0.218 79 D C 0.580 176.859 176.300 -0.035 0.000 1.004 79 D CA 0.696 54.671 54.000 -0.041 0.000 0.880 79 D CB 0.067 40.843 40.800 -0.041 0.000 0.911 79 D HN 0.160 8.530 8.370 -0.000 0.000 0.528 80 N N 0.141 118.821 118.700 -0.033 0.000 2.651 80 N HA 0.117 4.858 4.740 0.002 0.000 0.277 80 N C 0.806 176.267 175.510 -0.082 0.000 1.787 80 N CA -0.040 52.980 53.050 -0.051 0.000 0.818 80 N CB 0.053 38.513 38.487 -0.045 0.000 1.316 80 N HN -0.125 8.255 8.380 -0.000 0.000 0.503 81 L N 0.030 121.219 121.223 -0.058 0.000 2.046 81 L HA -0.108 4.233 4.340 0.002 0.000 0.208 81 L C 2.016 178.890 176.870 0.006 0.000 1.077 81 L CA 1.069 55.899 54.840 -0.016 0.000 0.747 81 L CB -0.121 41.978 42.059 0.068 0.000 0.896 81 L HN 0.235 8.465 8.230 -0.000 0.000 0.432 82 K N 0.236 120.610 120.400 -0.044 0.000 2.032 82 K HA -0.140 4.182 4.320 0.002 0.000 0.209 82 K C 2.054 178.632 176.600 -0.036 0.000 1.048 82 K CA 1.583 57.825 56.287 -0.074 0.000 0.927 82 K CB -0.649 31.711 32.500 -0.233 0.000 0.712 82 K HN 0.359 8.609 8.250 -0.000 0.000 0.441 83 G N -0.981 107.773 108.800 -0.077 0.000 2.394 83 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 83 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 83 G C 1.488 176.294 174.900 -0.157 0.000 1.165 83 G CA 1.129 46.180 45.100 -0.081 0.000 0.784 83 G HN 0.253 8.543 8.290 -0.000 0.000 0.535 84 T N 0.933 115.314 114.554 -0.287 0.000 2.720 84 T HA -0.074 4.277 4.350 0.002 0.000 0.268 84 T C 1.442 175.834 174.700 -0.512 0.000 1.037 84 T CA 0.881 62.654 62.100 -0.546 0.000 1.144 84 T CB -0.255 68.084 68.868 -0.882 0.000 0.864 84 T HN 0.205 8.445 8.240 -0.000 0.000 0.444 85 F N 0.527 120.410 119.950 -0.112 0.000 2.641 85 F HA 0.553 5.082 4.527 0.002 0.000 0.302 85 F C 1.836 177.622 175.800 -0.023 0.000 1.098 85 F CA -1.119 56.832 58.000 -0.081 0.000 1.318 85 F CB -0.708 38.224 39.000 -0.112 0.000 1.035 85 F HN 0.076 8.376 8.300 -0.000 0.000 0.551 86 A N 0.288 123.180 122.820 0.120 0.000 1.865 86 A HA -0.244 4.077 4.320 0.002 0.000 0.217 86 A C 2.443 180.097 177.584 0.117 0.000 1.191 86 A CA 2.623 54.738 52.037 0.130 0.000 0.623 86 A CB -1.252 17.803 19.000 0.091 0.000 0.826 86 A HN 0.386 8.536 8.150 -0.000 0.000 0.444 87 T N -2.872 111.734 114.554 0.086 0.000 2.951 87 T HA -0.029 4.322 4.350 0.002 0.000 0.268 87 T C 1.660 176.428 174.700 0.114 0.000 1.073 87 T CA 1.286 63.434 62.100 0.079 0.000 1.134 87 T CB -0.271 68.627 68.868 0.050 0.000 0.884 87 T HN 0.054 8.294 8.240 -0.000 0.000 0.479 88 L N 1.638 122.958 121.223 0.162 0.000 2.141 88 L HA 0.118 4.460 4.340 0.002 0.000 0.209 88 L C 2.927 179.955 176.870 0.264 0.000 1.094 88 L CA 1.407 56.389 54.840 0.236 0.000 0.763 88 L CB -1.459 40.748 42.059 0.245 0.000 0.908 88 L HN 0.464 8.694 8.230 -0.000 0.000 0.437 89 S N -0.806 114.999 115.700 0.175 0.000 2.355 89 S HA -0.173 4.298 4.470 0.002 0.000 0.222 89 S C 1.854 176.504 174.600 0.084 0.000 1.031 89 S CA 1.172 59.485 58.200 0.189 0.000 0.993 89 S CB -0.046 63.283 63.200 0.214 0.000 0.859 89 S HN 0.479 8.789 8.310 -0.000 0.000 0.453 90 E N 0.228 120.463 120.200 0.058 0.000 2.097 90 E HA -0.203 4.149 4.350 0.002 0.000 0.196 90 E C 2.068 178.643 176.600 -0.041 0.000 1.000 90 E CA 1.559 57.954 56.400 -0.007 0.000 0.804 90 E CB -0.302 29.418 29.700 0.034 0.000 0.740 90 E HN 0.451 8.811 8.360 -0.000 0.000 0.454 91 L N 0.191 121.425 121.223 0.019 0.000 2.056 91 L HA -0.143 4.199 4.340 0.002 0.000 0.207 91 L C 1.975 178.784 176.870 -0.102 0.000 1.078 91 L CA 1.927 56.744 54.840 -0.040 0.000 0.749 91 L CB -0.355 41.694 42.059 -0.016 0.000 0.901 91 L HN 0.069 8.299 8.230 -0.000 0.000 0.433 92 H N -1.888 117.165 119.070 -0.028 0.000 2.387 92 H HA -0.188 4.370 4.556 0.002 0.000 0.299 92 H C 2.384 177.642 175.328 -0.117 0.000 1.090 92 H CA 2.000 58.070 56.048 0.037 0.000 1.332 92 H CB -0.540 29.409 29.762 0.311 0.000 1.386 92 H HN 0.562 8.842 8.280 -0.000 0.000 0.516 93 C N 0.415 119.509 119.300 -0.343 0.000 2.610 93 C HA -0.103 4.358 4.460 0.002 0.000 0.285 93 C C 2.277 177.063 174.990 -0.340 0.000 1.267 93 C CA 1.180 59.760 59.018 -0.730 0.000 1.716 93 C CB -0.522 26.429 27.740 -1.315 0.000 2.117 93 C HN 0.571 8.801 8.230 -0.000 0.000 0.481 94 D N 0.059 120.299 120.400 -0.267 0.000 2.183 94 D HA -0.050 4.591 4.640 0.002 0.000 0.203 94 D C 2.088 178.249 176.300 -0.231 0.000 0.969 94 D CA 1.215 55.128 54.000 -0.144 0.000 0.842 94 D CB -0.251 40.528 40.800 -0.037 0.000 0.957 94 D HN 0.447 8.817 8.370 -0.000 0.000 0.484 95 K N -0.425 119.788 120.400 -0.311 0.000 2.287 95 K HA 0.262 4.583 4.320 0.002 0.000 0.199 95 K C 1.956 178.221 176.600 -0.559 0.000 1.061 95 K CA 0.187 56.274 56.287 -0.333 0.000 0.976 95 K CB 0.318 32.709 32.500 -0.182 0.000 0.898 95 K HN 0.012 8.262 8.250 -0.000 0.000 0.492 96 L N -0.151 120.773 121.223 -0.498 0.000 2.513 96 L HA 0.129 4.471 4.340 0.002 0.000 0.222 96 L C -0.390 176.336 176.870 -0.240 0.000 1.096 96 L CA -0.041 54.587 54.840 -0.354 0.000 0.857 96 L CB -0.171 41.719 42.059 -0.282 0.000 1.026 96 L HN 0.351 8.581 8.230 -0.000 0.000 0.469 97 H N -0.845 118.243 119.070 0.031 0.000 2.756 97 H HA -0.103 4.455 4.556 0.002 0.000 0.315 97 H C -0.361 175.068 175.328 0.168 0.000 1.210 97 H CA 0.150 56.253 56.048 0.091 0.000 1.150 97 H CB -2.225 27.589 29.762 0.087 0.000 1.463 97 H HN 0.054 8.334 8.280 -0.000 0.000 0.427 98 V N 1.327 121.328 119.914 0.145 0.000 2.385 98 V HA 0.056 4.178 4.120 0.002 0.000 0.269 98 V C 1.060 177.121 176.094 -0.055 0.000 1.043 98 V CA -0.598 61.644 62.300 -0.096 0.000 0.906 98 V CB 1.817 33.490 31.823 -0.251 0.000 0.995 98 V HN 0.266 8.456 8.190 -0.000 0.000 0.467 99 D N 7.417 127.768 120.400 -0.081 0.000 2.487 99 D HA 0.072 4.714 4.640 0.002 0.000 0.243 99 D C -1.508 174.471 176.300 -0.534 0.000 1.154 99 D CA -1.525 52.371 54.000 -0.173 0.000 0.876 99 D CB 1.937 42.718 40.800 -0.032 0.000 1.161 99 D HN 0.246 8.616 8.370 -0.000 0.000 0.478 100 P HA -0.127 4.293 4.420 -0.000 0.000 0.223 100 P C 0.930 177.946 177.300 -0.475 0.000 1.144 100 P CA 0.757 63.416 63.100 -0.735 0.000 0.783 100 P CB 0.326 31.760 31.700 -0.442 0.000 0.771 101 E N 0.451 120.465 120.200 -0.310 0.000 2.204 101 E HA -0.187 4.165 4.350 0.002 0.000 0.195 101 E C 1.479 177.963 176.600 -0.194 0.000 0.990 101 E CA 1.415 57.711 56.400 -0.172 0.000 0.821 101 E CB -1.089 28.559 29.700 -0.088 0.000 0.750 101 E HN 0.243 8.603 8.360 -0.000 0.000 0.477 102 N N -0.984 117.526 118.700 -0.316 0.000 2.289 102 N HA -0.115 4.626 4.740 0.002 0.000 0.184 102 N C 0.914 176.309 175.510 -0.191 0.000 1.016 102 N CA 1.071 53.957 53.050 -0.274 0.000 0.872 102 N CB -0.142 38.130 38.487 -0.357 0.000 0.973 102 N HN 0.154 8.534 8.380 -0.000 0.000 0.433 103 F N 0.910 120.791 119.950 -0.115 0.000 2.259 103 F HA 0.073 4.601 4.527 0.002 0.000 0.298 103 F C 2.157 177.900 175.800 -0.095 0.000 1.088 103 F CA 0.625 58.553 58.000 -0.121 0.000 1.358 103 F CB -0.474 38.437 39.000 -0.149 0.000 1.040 103 F HN -0.063 8.237 8.300 -0.000 0.000 0.505 104 R N 0.141 120.688 120.500 0.078 0.000 2.066 104 R HA -0.093 4.248 4.340 0.002 0.000 0.232 104 R C 2.249 178.539 176.300 -0.018 0.000 1.131 104 R CA 1.200 57.318 56.100 0.029 0.000 0.955 104 R CB -0.699 29.601 30.300 -0.001 0.000 0.851 104 R HN 0.272 8.542 8.270 -0.000 0.000 0.432 105 L N 0.388 121.554 121.223 -0.094 0.000 2.012 105 L HA -0.219 4.122 4.340 0.002 0.000 0.210 105 L C 2.407 179.231 176.870 -0.076 0.000 1.073 105 L CA 0.847 55.575 54.840 -0.188 0.000 0.748 105 L CB -0.535 41.273 42.059 -0.420 0.000 0.891 105 L HN 0.197 8.427 8.230 -0.000 0.000 0.431 106 L N 0.518 121.721 121.223 -0.033 0.000 2.079 106 L HA -0.133 4.209 4.340 0.002 0.000 0.210 106 L C 2.364 179.222 176.870 -0.021 0.000 1.081 106 L CA 2.157 56.993 54.840 -0.007 0.000 0.752 106 L CB -1.223 40.847 42.059 0.019 0.000 0.896 106 L HN 0.182 8.412 8.230 -0.000 0.000 0.433 107 G N -0.836 107.962 108.800 -0.003 0.000 2.440 107 G HA2 -0.323 3.639 3.960 0.002 0.000 0.218 107 G HA3 -0.323 3.639 3.960 0.002 0.000 0.218 107 G C 1.471 176.388 174.900 0.028 0.000 1.154 107 G CA 0.898 46.002 45.100 0.006 0.000 0.767 107 G HN 0.465 8.755 8.290 -0.000 0.000 0.552 108 N N 0.154 118.878 118.700 0.040 0.000 2.300 108 N HA -0.049 4.692 4.740 0.002 0.000 0.179 108 N C 2.350 177.899 175.510 0.064 0.000 1.016 108 N CA 0.797 53.888 53.050 0.068 0.000 0.876 108 N CB -0.293 38.241 38.487 0.078 0.000 0.979 108 N HN 0.190 8.570 8.380 -0.000 0.000 0.432 109 V N 1.622 121.573 119.914 0.062 0.000 2.343 109 V HA -0.179 3.942 4.120 0.002 0.000 0.247 109 V C 2.383 178.471 176.094 -0.010 0.000 1.051 109 V CA 1.004 63.335 62.300 0.052 0.000 1.036 109 V CB -0.533 31.328 31.823 0.064 0.000 0.654 109 V HN 0.196 8.386 8.190 -0.000 0.000 0.451 110 L N 0.084 121.282 121.223 -0.041 0.000 2.079 110 L HA -0.135 4.206 4.340 0.002 0.000 0.210 110 L C 2.315 179.131 176.870 -0.090 0.000 1.081 110 L CA 1.883 56.667 54.840 -0.093 0.000 0.752 110 L CB -0.577 41.384 42.059 -0.165 0.000 0.896 110 L HN 0.135 8.365 8.230 -0.000 0.000 0.433 111 V N -1.470 118.426 119.914 -0.030 0.000 2.515 111 V HA -0.294 3.827 4.120 0.002 0.000 0.250 111 V C 2.566 178.585 176.094 -0.125 0.000 1.058 111 V CA 1.658 63.944 62.300 -0.024 0.000 1.064 111 V CB -0.533 31.380 31.823 0.150 0.000 0.675 111 V HN 0.638 8.828 8.190 -0.000 0.000 0.461 112 C N -0.954 118.318 119.300 -0.047 0.000 2.435 112 C HA -0.058 4.403 4.460 0.002 0.000 0.279 112 C C 2.688 177.640 174.990 -0.065 0.000 1.321 112 C CA 0.610 59.605 59.018 -0.037 0.000 1.752 112 C CB -0.631 27.119 27.740 0.017 0.000 1.959 112 C HN 0.437 8.667 8.230 -0.000 0.000 0.500 113 V N 0.831 120.695 119.914 -0.083 0.000 2.323 113 V HA -0.170 3.951 4.120 0.002 0.000 0.244 113 V C 2.340 178.376 176.094 -0.096 0.000 1.041 113 V CA 1.681 63.944 62.300 -0.060 0.000 1.025 113 V CB -0.610 31.152 31.823 -0.102 0.000 0.656 113 V HN 0.521 8.711 8.190 -0.000 0.000 0.451 114 L N 0.253 121.329 121.223 -0.244 0.000 2.081 114 L HA -0.227 4.115 4.340 0.002 0.000 0.212 114 L C 2.703 179.330 176.870 -0.405 0.000 1.080 114 L CA 1.672 56.334 54.840 -0.296 0.000 0.754 114 L CB -0.786 40.968 42.059 -0.509 0.000 0.893 114 L HN 0.383 8.613 8.230 -0.000 0.000 0.433 115 A N -0.719 121.683 122.820 -0.697 0.000 1.877 115 A HA -0.296 4.025 4.320 0.002 0.000 0.216 115 A C 2.116 179.682 177.584 -0.031 0.000 1.186 115 A CA 1.895 53.689 52.037 -0.406 0.000 0.620 115 A CB -0.921 17.942 19.000 -0.227 0.000 0.822 115 A HN 0.560 8.710 8.150 -0.000 0.000 0.443 116 H N -1.826 117.183 119.070 -0.101 0.000 2.352 116 H HA -0.180 4.377 4.556 0.002 0.000 0.299 116 H C 2.145 177.413 175.328 -0.101 0.000 1.097 116 H CA 2.004 58.010 56.048 -0.072 0.000 1.311 116 H CB -0.126 29.599 29.762 -0.061 0.000 1.377 116 H HN 0.650 8.930 8.280 -0.000 0.000 0.504 117 H N -1.389 117.691 119.070 0.017 0.000 2.363 117 H HA -0.081 4.477 4.556 0.002 0.000 0.301 117 H C 1.105 176.245 175.328 -0.313 0.000 1.074 117 H CA 1.389 57.304 56.048 -0.221 0.000 1.354 117 H CB 0.166 29.611 29.762 -0.528 0.000 1.397 117 H HN 0.399 8.679 8.280 -0.000 0.000 0.516 118 F N 0.128 120.142 119.950 0.107 0.000 2.727 118 F HA 0.174 4.702 4.527 0.002 0.000 0.302 118 F C 1.929 177.790 175.800 0.101 0.000 1.097 118 F CA 0.453 58.512 58.000 0.099 0.000 1.330 118 F CB 0.118 39.195 39.000 0.129 0.000 1.084 118 F HN 0.212 8.512 8.300 -0.000 0.000 0.578 119 G N 1.351 110.279 108.800 0.213 0.000 2.702 119 G HA2 -0.435 3.526 3.960 0.002 0.000 0.342 119 G HA3 -0.435 3.526 3.960 0.002 0.000 0.342 119 G C 1.631 176.646 174.900 0.192 0.000 1.258 119 G CA 0.892 46.080 45.100 0.147 0.000 0.990 119 G HN 0.215 8.505 8.290 -0.000 0.000 0.548 120 K N 0.918 121.401 120.400 0.139 0.000 2.160 120 K HA -0.111 4.211 4.320 0.002 0.000 0.206 120 K C 2.319 179.000 176.600 0.135 0.000 1.047 120 K CA 1.696 58.053 56.287 0.118 0.000 0.930 120 K CB -0.267 32.284 32.500 0.084 0.000 0.720 120 K HN 0.720 8.970 8.250 -0.000 0.000 0.450 121 E N -0.274 120.034 120.200 0.179 0.000 2.274 121 E HA -0.082 4.269 4.350 0.002 0.000 0.194 121 E C -0.112 176.577 176.600 0.149 0.000 0.996 121 E CA -0.022 56.465 56.400 0.145 0.000 0.840 121 E CB 0.061 29.860 29.700 0.165 0.000 0.772 121 E HN 0.063 8.423 8.360 -0.000 0.000 0.491 122 F N 2.439 122.438 119.950 0.080 0.000 2.626 122 F HA 0.063 4.591 4.527 0.002 0.000 0.353 122 F C 0.312 176.150 175.800 0.063 0.000 1.230 122 F CA -0.320 57.718 58.000 0.064 0.000 1.298 122 F CB -0.382 38.682 39.000 0.105 0.000 1.670 122 F HN -0.216 8.084 8.300 -0.000 0.000 0.633 123 T N 1.526 116.005 114.554 -0.125 0.000 2.828 123 T HA 0.231 4.582 4.350 0.002 0.000 0.290 123 T C -1.602 172.991 174.700 -0.179 0.000 1.019 123 T CA -1.566 60.476 62.100 -0.097 0.000 1.031 123 T CB 1.182 70.014 68.868 -0.059 0.000 1.001 123 T HN 0.132 8.372 8.240 -0.000 0.000 0.531 124 P HA -0.043 4.377 4.420 -0.000 0.000 0.215 124 P C -1.466 175.777 177.300 -0.095 0.000 1.157 124 P CA 1.382 64.442 63.100 -0.068 0.000 0.874 124 P CB -1.294 30.395 31.700 -0.019 0.000 0.790 125 P HA -0.096 4.324 4.420 -0.000 0.000 0.216 125 P C 1.676 178.904 177.300 -0.120 0.000 1.153 125 P CA 1.012 64.063 63.100 -0.081 0.000 0.848 125 P CB -0.490 31.172 31.700 -0.062 0.000 0.787 126 V N 0.084 119.887 119.914 -0.184 0.000 2.343 126 V HA -0.271 3.850 4.120 0.002 0.000 0.247 126 V C 2.751 178.678 176.094 -0.279 0.000 1.051 126 V CA 1.931 64.105 62.300 -0.211 0.000 1.036 126 V CB -1.263 30.415 31.823 -0.242 0.000 0.654 126 V HN 0.200 8.390 8.190 -0.000 0.000 0.451 127 Q N 0.265 119.739 119.800 -0.542 0.000 2.061 127 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 127 Q C 2.259 178.255 176.000 -0.008 0.000 0.984 127 Q CA 2.261 57.846 55.803 -0.364 0.000 0.846 127 Q CB -0.337 28.263 28.738 -0.230 0.000 0.902 127 Q HN 0.604 8.874 8.270 -0.000 0.000 0.421 128 A N 0.705 123.506 122.820 -0.032 0.000 1.940 128 A HA -0.152 4.169 4.320 0.002 0.000 0.219 128 A C 2.254 179.842 177.584 0.007 0.000 1.176 128 A CA 1.818 53.860 52.037 0.008 0.000 0.631 128 A CB -0.918 18.077 19.000 -0.009 0.000 0.814 128 A HN 0.599 8.749 8.150 -0.000 0.000 0.446 129 A N -1.756 121.046 122.820 -0.030 0.000 1.929 129 A HA -0.010 4.311 4.320 0.002 0.000 0.216 129 A C 2.056 179.582 177.584 -0.097 0.000 1.176 129 A CA 1.376 53.361 52.037 -0.087 0.000 0.628 129 A CB -0.708 18.203 19.000 -0.149 0.000 0.816 129 A HN 0.555 8.705 8.150 -0.000 0.000 0.444 130 Y N 0.435 120.762 120.300 0.046 0.000 2.293 130 Y HA -0.187 4.364 4.550 0.002 0.000 0.291 130 Y C 2.794 178.775 175.900 0.136 0.000 1.137 130 Y CA 1.621 59.804 58.100 0.138 0.000 1.202 130 Y CB -0.046 38.583 38.460 0.282 0.000 0.990 130 Y HN 0.329 8.609 8.280 -0.000 0.000 0.537 131 Q N 0.533 120.471 119.800 0.231 0.000 2.124 131 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 131 Q C 1.972 178.036 176.000 0.106 0.000 0.977 131 Q CA 1.427 57.328 55.803 0.163 0.000 0.850 131 Q CB -0.302 28.509 28.738 0.123 0.000 0.901 131 Q HN 0.531 8.801 8.270 -0.000 0.000 0.429 132 K N 0.095 120.532 120.400 0.061 0.000 2.057 132 K HA -0.063 4.258 4.320 0.002 0.000 0.206 132 K C 2.245 178.856 176.600 0.017 0.000 1.050 132 K CA 1.150 57.454 56.287 0.028 0.000 0.935 132 K CB -0.079 32.419 32.500 -0.003 0.000 0.715 132 K HN -0.010 8.240 8.250 -0.000 0.000 0.439 133 V N 1.184 121.098 119.914 -0.001 0.000 2.343 133 V HA -0.210 3.912 4.120 0.002 0.000 0.247 133 V C 2.305 178.452 176.094 0.088 0.000 1.051 133 V CA 1.434 63.723 62.300 -0.019 0.000 1.036 133 V CB -0.326 31.439 31.823 -0.097 0.000 0.654 133 V HN 0.077 8.267 8.190 -0.000 0.000 0.451 134 V N 0.195 120.224 119.914 0.191 0.000 2.343 134 V HA -0.244 3.877 4.120 0.002 0.000 0.247 134 V C 2.676 178.843 176.094 0.122 0.000 1.051 134 V CA 2.051 64.487 62.300 0.227 0.000 1.036 134 V CB -0.938 31.015 31.823 0.217 0.000 0.654 134 V HN 0.562 8.752 8.190 -0.000 0.000 0.451 135 A N 0.259 123.130 122.820 0.086 0.000 1.898 135 A HA -0.051 4.270 4.320 0.002 0.000 0.216 135 A C 2.419 180.021 177.584 0.029 0.000 1.181 135 A CA 1.779 53.848 52.037 0.054 0.000 0.620 135 A CB -1.189 17.840 19.000 0.048 0.000 0.819 135 A HN 0.521 8.671 8.150 -0.000 0.000 0.442 136 G N -0.475 108.336 108.800 0.020 0.000 2.440 136 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 136 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 136 G C 1.487 176.373 174.900 -0.022 0.000 1.154 136 G CA 1.307 46.405 45.100 -0.003 0.000 0.767 136 G HN 0.323 8.613 8.290 -0.000 0.000 0.552 137 V N 1.331 121.224 119.914 -0.035 0.000 2.427 137 V HA -0.078 4.043 4.120 0.002 0.000 0.248 137 V C 3.266 179.236 176.094 -0.207 0.000 1.051 137 V CA 1.894 64.114 62.300 -0.134 0.000 1.048 137 V CB -0.650 31.111 31.823 -0.103 0.000 0.666 137 V HN 0.482 8.672 8.190 -0.000 0.000 0.456 138 A N 0.368 123.134 122.820 -0.090 0.000 1.898 138 A HA -0.238 4.083 4.320 0.002 0.000 0.216 138 A C 2.044 179.606 177.584 -0.037 0.000 1.181 138 A CA 2.115 54.112 52.037 -0.066 0.000 0.620 138 A CB -0.802 18.235 19.000 0.062 0.000 0.819 138 A HN 0.670 8.820 8.150 -0.000 0.000 0.442 139 N N 0.186 118.881 118.700 -0.008 0.000 2.069 139 N HA -0.122 4.620 4.740 0.002 0.000 0.191 139 N C 1.975 177.505 175.510 0.033 0.000 1.031 139 N CA 1.165 54.228 53.050 0.022 0.000 0.852 139 N CB -0.264 38.234 38.487 0.019 0.000 1.018 139 N HN 0.497 8.877 8.380 -0.000 0.000 0.423 140 A N 1.240 124.056 122.820 -0.007 0.000 1.902 140 A HA -0.082 4.239 4.320 0.002 0.000 0.217 140 A C 2.124 179.722 177.584 0.025 0.000 1.181 140 A CA 1.025 53.081 52.037 0.032 0.000 0.623 140 A CB -0.746 18.302 19.000 0.079 0.000 0.818 140 A HN 0.204 8.354 8.150 -0.000 0.000 0.443 141 L N -1.051 120.054 121.223 -0.196 0.000 2.265 141 L HA -0.164 4.177 4.340 0.002 0.000 0.215 141 L C 2.674 179.594 176.870 0.083 0.000 1.117 141 L CA 0.879 55.531 54.840 -0.314 0.000 0.782 141 L CB -0.223 41.171 42.059 -1.108 0.000 0.914 141 L HN 0.463 8.693 8.230 -0.000 0.000 0.441 142 A N -2.218 120.685 122.820 0.138 0.000 2.238 142 A HA -0.106 4.215 4.320 0.002 0.000 0.210 142 A C 2.056 179.819 177.584 0.297 0.000 1.179 142 A CA 0.043 52.173 52.037 0.154 0.000 0.827 142 A CB -0.658 18.331 19.000 -0.018 0.000 0.856 142 A HN 0.437 8.587 8.150 -0.000 0.000 0.488 143 H N 0.697 119.869 119.070 0.170 0.000 2.387 143 H HA -0.053 4.504 4.556 0.002 0.000 0.299 143 H C 0.594 176.037 175.328 0.191 0.000 1.099 143 H CA 1.467 57.604 56.048 0.147 0.000 1.315 143 H CB 0.220 30.042 29.762 0.100 0.000 1.380 143 H HN 0.203 8.483 8.280 -0.000 0.000 0.513 144 K N 0.756 121.218 120.400 0.104 0.000 2.437 144 K HA 0.006 4.327 4.320 0.002 0.000 0.198 144 K C -0.527 176.131 176.600 0.096 0.000 1.024 144 K CA -0.205 56.089 56.287 0.012 0.000 1.148 144 K CB -0.341 32.197 32.500 0.063 0.000 0.860 144 K HN 0.239 8.489 8.250 -0.000 0.000 0.515 145 Y N 1.889 122.189 120.300 -0.001 0.000 2.511 145 Y HA -0.019 4.533 4.550 0.002 0.000 0.332 145 Y C 1.135 177.013 175.900 -0.036 0.000 1.177 145 Y CA 0.197 58.265 58.100 -0.054 0.000 1.422 145 Y CB 0.347 38.799 38.460 -0.014 0.000 1.271 145 Y HN 0.292 8.572 8.280 -0.000 0.000 0.550 146 H N 0.000 119.122 119.070 0.087 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.079 56.048 0.051 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 8.280 8.280 -0.000 0.000 0.496