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 1xo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLLDKAKD FVADKLTAIP KPEGSVTDVD LKDVNRDSVE YLAKVSVTNP DATA SEQUENCE YSHSIPICEI SFTFHSAGRE IGKGKIPDPG SLKAKDMTAL DIPVVVPYSI DATA SEQUENCE LFNLARDVGV DWDIDYELQI GLTIDLPVVG EFTIPISSKG EIKLPTFKDF DATA SEQUENCE F 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 4.504 4.480 0.041 0.000 0.227 1 M C 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 A N 4.895 127.787 122.820 0.121 0.000 2.070 2 A HA -0.178 4.212 4.320 0.116 0.000 0.220 2 A C 0.196 177.999 177.584 0.365 0.000 1.159 2 A CA 2.288 54.434 52.037 0.183 0.000 0.656 2 A CB -0.332 18.690 19.000 0.037 0.000 0.800 2 A HN 0.594 8.787 8.150 0.071 0.000 0.453 3 S N -4.693 111.262 115.700 0.425 0.000 2.481 3 S HA -0.165 4.314 4.470 0.015 0.000 0.231 3 S C -0.108 174.525 174.600 0.054 0.000 0.996 3 S CA 1.250 59.551 58.200 0.170 0.000 0.942 3 S CB 0.063 63.316 63.200 0.088 0.000 0.768 3 S HN -0.351 8.162 8.310 0.406 0.041 0.520 4 L N 1.533 122.804 121.223 0.079 0.000 2.843 4 L HA 0.284 4.637 4.340 0.022 0.000 0.234 4 L C -1.500 175.397 176.870 0.044 0.000 1.264 4 L CA -1.512 53.353 54.840 0.042 0.000 1.052 4 L CB -1.919 40.161 42.059 0.036 0.000 1.372 4 L HN -0.456 7.682 8.230 0.113 0.160 0.466 5 L N 2.761 124.011 121.223 0.046 0.000 2.385 5 L HA 0.011 4.377 4.340 0.043 0.000 0.285 5 L C -0.030 176.855 176.870 0.024 0.000 1.125 5 L CA -0.090 54.775 54.840 0.042 0.000 0.890 5 L CB -1.430 40.661 42.059 0.054 0.000 1.251 5 L HN -0.353 7.850 8.230 0.043 0.053 0.445 6 D N 4.030 124.441 120.400 0.020 0.000 10.484 6 D HA -0.181 4.466 4.640 0.011 0.000 0.318 6 D C -0.980 175.326 176.300 0.010 0.000 3.002 6 D CA 0.800 54.808 54.000 0.013 0.000 2.679 6 D CB 1.189 41.995 40.800 0.010 0.000 1.149 6 D HN -0.184 8.200 8.370 0.022 0.000 0.891 7 K N 3.233 123.637 120.400 0.007 0.000 2.183 7 K HA 0.180 4.504 4.320 0.007 0.000 0.272 7 K C -0.878 175.723 176.600 0.000 0.000 1.113 7 K CA -0.264 56.026 56.287 0.005 0.000 0.949 7 K CB -0.227 32.275 32.500 0.004 0.000 1.365 7 K HN 0.207 8.460 8.250 0.006 0.000 0.420 8 A N 5.452 128.273 122.820 0.001 0.000 2.282 8 A HA 0.304 4.616 4.320 -0.012 0.000 0.324 8 A C -0.957 176.621 177.584 -0.009 0.000 1.119 8 A CA -0.867 51.166 52.037 -0.006 0.000 0.880 8 A CB 1.527 20.525 19.000 -0.003 0.000 1.294 8 A HN -0.022 8.132 8.150 0.007 0.000 0.493 9 K N -0.975 119.407 120.400 -0.030 0.000 3.038 9 K HA 0.085 4.395 4.320 -0.017 0.000 0.232 9 K C 0.829 177.382 176.600 -0.078 0.000 1.124 9 K CA 0.483 56.746 56.287 -0.041 0.000 1.232 9 K CB 0.583 33.052 32.500 -0.052 0.000 1.767 9 K HN 0.027 8.252 8.250 -0.042 0.000 0.463 10 D N -2.309 117.987 120.400 -0.174 0.000 4.570 10 D HA -0.342 4.043 4.640 -0.425 0.000 0.219 10 D C 1.261 177.273 176.300 -0.480 0.000 0.595 10 D CA 2.933 56.680 54.000 -0.421 0.000 1.484 10 D CB -1.069 39.424 40.800 -0.512 0.000 0.932 10 D HN 0.091 8.374 8.370 -0.145 0.000 0.407 11 F N -2.219 117.727 119.950 -0.006 0.000 2.602 11 F HA 0.229 4.757 4.527 0.000 0.000 0.284 11 F C 0.099 175.897 175.800 -0.003 0.000 1.111 11 F CA 0.613 58.611 58.000 -0.002 0.000 1.405 11 F CB 1.520 40.521 39.000 0.002 0.000 1.121 11 F HN -0.314 7.953 8.300 -0.027 0.017 0.603 12 V N -7.196 112.818 119.914 0.166 0.000 3.234 12 V HA 0.329 4.510 4.120 0.103 0.000 0.317 12 V C -1.305 174.818 176.094 0.048 0.000 1.081 12 V CA -2.922 59.437 62.300 0.099 0.000 1.037 12 V CB 1.979 33.850 31.823 0.079 0.000 1.148 12 V HN -0.520 7.756 8.190 0.143 0.000 0.453 13 A N 1.643 124.483 122.820 0.035 0.000 2.511 13 A HA 0.045 4.373 4.320 0.014 0.000 0.201 13 A C -0.842 176.751 177.584 0.016 0.000 1.628 13 A CA 1.680 53.729 52.037 0.019 0.000 1.578 13 A CB 0.644 19.654 19.000 0.016 0.000 1.443 13 A HN 0.301 8.473 8.150 0.037 0.000 0.514 14 D N -2.240 118.171 120.400 0.018 0.000 2.486 14 D HA -0.056 4.590 4.640 0.010 0.000 0.243 14 D C -0.644 175.664 176.300 0.013 0.000 1.146 14 D CA -0.148 53.860 54.000 0.013 0.000 0.821 14 D CB 0.963 41.769 40.800 0.011 0.000 1.201 14 D HN 0.142 8.526 8.370 0.023 0.000 0.525 15 K N 0.408 120.821 120.400 0.022 0.000 2.201 15 K HA 0.173 4.501 4.320 0.014 0.000 0.278 15 K C -0.602 176.010 176.600 0.020 0.000 1.027 15 K CA -0.445 55.855 56.287 0.022 0.000 0.909 15 K CB 0.698 33.217 32.500 0.032 0.000 1.062 15 K HN -0.266 8.001 8.250 0.028 0.000 0.465 16 L N 0.448 121.674 121.223 0.005 0.000 0.586 16 L HA -0.334 3.995 4.340 -0.018 0.000 0.356 16 L C -0.926 175.929 176.870 -0.025 0.000 1.004 16 L CA 0.471 55.305 54.840 -0.010 0.000 1.223 16 L CB -0.259 41.800 42.059 -0.002 0.000 0.012 16 L HN 0.502 8.734 8.230 0.003 0.000 0.092 17 T N -1.388 113.131 114.554 -0.059 0.000 3.719 17 T HA 0.125 4.443 4.350 -0.054 0.000 0.285 17 T C -1.495 173.107 174.700 -0.163 0.000 0.963 17 T CA 0.849 62.900 62.100 -0.082 0.000 1.154 17 T CB 1.766 70.593 68.868 -0.069 0.000 1.123 17 T HN 0.056 8.253 8.240 -0.072 0.000 0.448 18 A N -1.466 121.211 122.820 -0.238 0.000 2.588 18 A HA 0.381 4.479 4.320 -0.369 0.000 0.309 18 A C -2.330 175.037 177.584 -0.362 0.000 1.173 18 A CA -0.721 51.052 52.037 -0.440 0.000 0.631 18 A CB 1.095 19.551 19.000 -0.906 0.000 1.364 18 A HN -0.632 7.409 8.150 -0.182 0.000 0.526 19 I N -4.221 116.062 120.570 -0.478 0.000 3.078 19 I HA 0.414 4.523 4.170 -0.102 0.000 0.318 19 I C -1.670 174.383 176.117 -0.106 0.000 1.016 19 I CA -2.252 58.935 61.300 -0.188 0.000 1.130 19 I CB -0.267 37.697 38.000 -0.060 0.000 1.397 19 I HN 0.024 7.717 8.210 -0.862 0.000 0.570 20 P HA -0.099 4.335 4.420 0.023 0.000 0.196 20 P C -0.993 176.373 177.300 0.110 0.000 1.105 20 P CA 1.133 64.258 63.100 0.041 0.000 0.866 20 P CB 0.415 32.138 31.700 0.038 0.000 0.706 21 K N -7.390 113.076 120.400 0.109 0.000 1.705 21 K HA 0.113 4.533 4.320 0.167 0.000 0.115 21 K C -2.245 174.399 176.600 0.073 0.000 2.452 21 K CA 1.557 57.915 56.287 0.118 0.000 1.135 21 K CB -0.881 31.680 32.500 0.101 0.000 2.729 21 K HN 0.283 8.930 8.250 0.085 -0.346 0.376 22 P HA 0.019 4.457 4.420 0.030 0.000 0.237 22 P C -1.470 175.854 177.300 0.039 0.000 1.701 22 P CA 0.124 63.246 63.100 0.037 0.000 0.955 22 P CB -1.492 30.224 31.700 0.027 0.000 1.937 23 E N 1.192 121.422 120.200 0.049 0.000 2.234 23 E HA 0.296 4.672 4.350 0.043 0.000 0.266 23 E C -1.148 175.480 176.600 0.046 0.000 0.877 23 E CA -1.015 55.416 56.400 0.052 0.000 0.758 23 E CB 3.018 32.761 29.700 0.072 0.000 1.170 23 E HN -0.113 8.215 8.360 0.053 0.064 0.415 24 G N 1.721 110.546 108.800 0.041 0.000 2.820 24 G HA2 0.360 4.338 3.960 0.030 0.000 0.291 24 G HA3 0.360 4.337 3.960 0.030 0.000 0.291 24 G C -0.966 173.958 174.900 0.041 0.000 1.323 24 G CA -0.844 44.277 45.100 0.035 0.000 1.055 24 G HN 0.082 8.450 8.290 0.041 -0.054 0.520 25 S N -0.901 114.823 115.700 0.039 0.000 2.795 25 S HA 0.145 4.723 4.470 0.050 -0.078 0.230 25 S C -1.721 172.910 174.600 0.052 0.000 0.749 25 S CA 0.251 58.480 58.200 0.050 0.000 1.066 25 S CB 0.746 63.982 63.200 0.061 0.000 1.466 25 S HN 0.131 8.461 8.310 0.033 0.000 0.502 26 V N -2.772 117.167 119.914 0.042 0.000 3.040 26 V HA 0.454 4.611 4.120 0.062 0.000 0.312 26 V C -1.896 174.222 176.094 0.041 0.000 1.115 26 V CA -2.254 60.073 62.300 0.044 0.000 0.998 26 V CB 2.753 34.591 31.823 0.025 0.000 1.042 26 V HN -0.573 7.639 8.190 0.036 0.000 0.433 27 T N 1.315 115.898 114.554 0.048 0.000 3.822 27 T HA 0.085 4.453 4.350 0.030 0.000 0.318 27 T C -1.586 173.137 174.700 0.039 0.000 0.894 27 T CA 0.722 62.844 62.100 0.037 0.000 1.147 27 T CB 1.635 70.521 68.868 0.030 0.000 1.088 27 T HN 0.185 8.464 8.240 0.065 0.000 0.529 28 D N 1.399 121.829 120.400 0.050 0.000 2.655 28 D HA 0.238 4.899 4.640 0.035 0.000 0.229 28 D C -2.525 173.808 176.300 0.056 0.000 1.229 28 D CA -0.347 53.677 54.000 0.040 0.000 0.807 28 D CB 4.096 44.908 40.800 0.021 0.000 1.514 28 D HN -0.027 8.379 8.370 0.059 0.000 0.444 29 V N 1.597 121.525 119.914 0.025 0.000 2.612 29 V HA 0.088 4.358 4.120 0.055 -0.117 0.301 29 V C -2.126 173.929 176.094 -0.066 0.000 1.059 29 V CA -1.024 61.275 62.300 -0.002 0.000 0.886 29 V CB 3.081 34.861 31.823 -0.071 0.000 1.007 29 V HN 0.210 8.402 8.190 0.003 0.000 0.426 30 D N 7.760 128.141 120.400 -0.031 0.000 2.441 30 D HA 0.273 4.864 4.640 -0.081 0.000 0.231 30 D C -1.956 174.312 176.300 -0.053 0.000 1.073 30 D CA -1.343 52.625 54.000 -0.055 0.000 0.850 30 D CB 2.080 42.859 40.800 -0.035 0.000 1.062 30 D HN 0.698 8.966 8.370 0.022 0.116 0.524 31 L N 6.139 127.294 121.223 -0.113 0.000 2.371 31 L HA 0.061 4.382 4.340 -0.030 0.000 0.272 31 L C -0.737 176.095 176.870 -0.063 0.000 1.124 31 L CA 0.183 54.964 54.840 -0.099 0.000 0.816 31 L CB 0.870 42.800 42.059 -0.214 0.000 1.129 31 L HN 0.530 8.667 8.230 -0.154 0.000 0.448 32 K N 3.745 124.120 120.400 -0.041 0.000 2.999 32 K HA 0.318 4.608 4.320 -0.050 0.000 0.255 32 K C -0.968 175.600 176.600 -0.053 0.000 1.659 32 K CA -0.493 55.766 56.287 -0.048 0.000 1.029 32 K CB 1.005 33.474 32.500 -0.051 0.000 2.182 32 K HN 1.045 9.180 8.250 -0.021 0.102 0.396 33 D N 0.205 120.573 120.400 -0.053 0.000 2.506 33 D HA 0.198 4.781 4.640 -0.095 0.000 0.272 33 D C 0.037 176.292 176.300 -0.075 0.000 1.214 33 D CA 0.067 54.023 54.000 -0.074 0.000 1.067 33 D CB 2.832 43.593 40.800 -0.064 0.000 1.117 33 D HN -0.474 7.868 8.370 -0.046 0.000 0.578 34 V N -0.862 118.987 119.914 -0.108 0.000 3.079 34 V HA 0.041 4.450 4.120 -0.052 -0.320 0.231 34 V C -0.672 175.348 176.094 -0.123 0.000 1.692 34 V CA 1.372 63.598 62.300 -0.124 0.000 1.037 34 V CB 1.508 33.189 31.823 -0.237 0.000 1.015 34 V HN 0.296 8.419 8.190 -0.112 0.000 0.431 35 N N 1.038 119.655 118.700 -0.139 0.000 3.921 35 N HA -0.391 4.298 4.740 -0.086 0.000 0.220 35 N C -0.491 174.977 175.510 -0.069 0.000 0.235 35 N CA 2.839 55.838 53.050 -0.086 0.000 2.805 35 N CB -1.126 37.340 38.487 -0.036 0.000 1.351 35 N HN -0.291 8.048 8.380 -0.167 -0.059 0.341 36 R N -2.170 118.306 120.500 -0.041 0.000 2.393 36 R HA 0.158 4.434 4.340 -0.106 0.000 0.197 36 R C -0.836 175.515 176.300 0.086 0.000 0.593 36 R CA 0.007 56.107 56.100 0.001 0.000 0.811 36 R CB 1.260 31.624 30.300 0.107 0.000 1.409 36 R HN 0.058 8.311 8.270 -0.022 0.003 0.507 37 D N -0.556 119.891 120.400 0.078 0.000 2.331 37 D HA 0.216 4.988 4.640 0.221 0.000 0.300 37 D C -1.393 175.022 176.300 0.192 0.000 1.090 37 D CA 1.361 55.455 54.000 0.156 0.000 0.905 37 D CB 3.126 43.979 40.800 0.088 0.000 1.600 37 D HN 0.058 8.436 8.370 0.012 0.000 0.511 38 S N -1.622 114.150 115.700 0.120 0.000 2.603 38 S HA 0.271 4.985 4.470 0.218 -0.113 0.274 38 S C -1.399 173.250 174.600 0.082 0.000 1.168 38 S CA -0.178 58.103 58.200 0.136 0.000 0.963 38 S CB 1.607 64.866 63.200 0.097 0.000 1.078 38 S HN -0.156 8.186 8.310 0.054 0.000 0.477 39 V N 7.929 127.921 119.914 0.129 0.000 2.775 39 V HA 0.173 4.547 4.120 0.016 -0.244 0.299 39 V C -0.769 175.370 176.094 0.075 0.000 1.062 39 V CA -0.308 62.042 62.300 0.084 0.000 1.063 39 V CB 0.522 32.432 31.823 0.146 0.000 0.994 39 V HN 0.375 8.775 8.190 0.213 -0.082 0.483 40 E N 3.220 123.438 120.200 0.030 0.000 2.238 40 E HA 0.406 4.899 4.350 0.004 -0.141 0.267 40 E C -1.883 174.723 176.600 0.010 0.000 0.887 40 E CA -1.801 54.596 56.400 -0.005 0.000 0.769 40 E CB 3.952 33.621 29.700 -0.051 0.000 1.187 40 E HN 0.586 8.920 8.360 0.006 0.030 0.416 41 Y N -0.642 119.581 120.300 -0.128 0.000 2.406 41 Y HA 0.641 5.211 4.550 -0.171 -0.123 0.340 41 Y C -2.222 173.565 175.900 -0.188 0.000 0.975 41 Y CA -2.610 55.375 58.100 -0.193 0.000 1.056 41 Y CB 2.448 40.723 38.460 -0.308 0.000 1.210 41 Y HN 0.414 8.474 8.280 -0.263 0.061 0.448 42 L N 6.979 128.133 121.223 -0.116 0.000 2.261 42 L HA 0.690 5.130 4.340 -0.285 -0.271 0.289 42 L C -1.621 175.233 176.870 -0.026 0.000 1.059 42 L CA -2.179 52.570 54.840 -0.153 0.000 0.816 42 L CB 1.150 43.152 42.059 -0.094 0.000 1.191 42 L HN 1.002 9.121 8.230 -0.029 0.094 0.431 43 A N 7.925 130.714 122.820 -0.052 0.000 2.252 43 A HA 0.197 4.602 4.320 0.142 0.000 0.309 43 A C -1.870 175.734 177.584 0.032 0.000 1.285 43 A CA -1.304 50.792 52.037 0.098 0.000 0.900 43 A CB 1.372 20.529 19.000 0.261 0.000 1.157 43 A HN 0.135 8.143 8.150 -0.237 0.000 0.536 44 K N 6.637 127.063 120.400 0.043 0.000 2.316 44 K HA 0.190 4.518 4.320 0.013 0.000 0.289 44 K C -1.241 175.387 176.600 0.047 0.000 1.070 44 K CA -1.508 54.796 56.287 0.029 0.000 0.928 44 K CB 0.429 32.941 32.500 0.019 0.000 1.039 44 K HN 0.089 8.281 8.250 0.053 0.090 0.480 45 V N 7.706 127.645 119.914 0.041 0.000 2.612 45 V HA 0.168 4.325 4.120 0.062 0.000 0.301 45 V C -1.170 174.948 176.094 0.040 0.000 1.046 45 V CA -1.098 61.232 62.300 0.051 0.000 0.946 45 V CB 2.666 34.522 31.823 0.055 0.000 1.003 45 V HN 0.888 8.997 8.190 0.028 0.098 0.459 46 S N 5.872 121.597 115.700 0.040 0.000 2.718 46 S HA 0.557 5.285 4.470 0.032 -0.239 0.294 46 S C -0.767 173.856 174.600 0.037 0.000 1.157 46 S CA -0.822 57.398 58.200 0.034 0.000 1.121 46 S CB 0.692 63.909 63.200 0.028 0.000 1.015 46 S HN 0.432 8.680 8.310 0.045 0.089 0.479 47 V N 8.318 128.256 119.914 0.040 0.000 2.455 47 V HA -0.020 4.406 4.120 0.046 -0.278 0.273 47 V C -0.308 175.811 176.094 0.041 0.000 1.045 47 V CA -0.648 61.678 62.300 0.045 0.000 0.976 47 V CB 0.588 32.441 31.823 0.050 0.000 0.993 47 V HN 0.788 9.001 8.190 0.038 0.000 0.475 48 T N 9.732 124.311 114.554 0.042 0.000 2.753 48 T HA 0.294 4.892 4.350 0.036 -0.226 0.297 48 T C -0.458 174.273 174.700 0.053 0.000 0.981 48 T CA -0.751 61.373 62.100 0.041 0.000 0.956 48 T CB 0.111 69.000 68.868 0.034 0.000 0.936 48 T HN 0.369 8.569 8.240 0.044 0.066 0.463 49 N N 6.654 125.388 118.700 0.056 0.000 2.444 49 N HA 0.193 4.984 4.740 0.085 0.000 0.271 49 N C -0.960 174.599 175.510 0.080 0.000 1.069 49 N CA -2.743 50.353 53.050 0.077 0.000 0.965 49 N CB 1.968 40.505 38.487 0.084 0.000 1.092 49 N HN 0.478 8.886 8.380 0.047 0.000 0.476 50 P HA 0.086 4.543 4.420 0.061 0.000 0.257 50 P C -2.188 175.201 177.300 0.148 0.000 1.325 50 P CA 0.170 63.328 63.100 0.097 0.000 0.850 50 P CB -0.731 31.024 31.700 0.093 0.000 1.324 51 Y N 0.413 120.720 120.300 0.011 0.000 2.477 51 Y HA 0.117 4.670 4.550 0.006 0.000 0.347 51 Y C -0.880 175.022 175.900 0.004 0.000 0.981 51 Y CA -1.324 56.787 58.100 0.018 0.000 1.033 51 Y CB 3.286 41.772 38.460 0.043 0.000 1.245 51 Y HN -0.568 7.963 8.280 0.193 -0.135 0.455 52 S N 5.615 121.018 115.700 -0.495 0.000 3.009 52 S HA -0.067 4.211 4.470 -0.269 0.031 0.243 52 S C -1.124 173.160 174.600 -0.527 0.000 1.012 52 S CA 0.617 58.551 58.200 -0.443 0.000 1.113 52 S CB -0.914 61.960 63.200 -0.543 0.000 0.827 52 S HN 0.428 8.116 8.310 -1.036 0.000 0.495 53 H N 0.574 119.674 119.070 0.050 0.000 2.966 53 H HA 0.082 4.669 4.556 0.051 0.000 0.347 53 H C -0.474 174.928 175.328 0.123 0.000 1.048 53 H CA -0.516 55.604 56.048 0.119 0.000 1.295 53 H CB 3.485 33.382 29.762 0.225 0.000 1.744 53 H HN -0.234 8.030 8.280 0.197 0.134 0.513 54 S N 4.927 120.730 115.700 0.172 0.000 3.225 54 S HA -0.204 4.399 4.470 0.092 -0.078 0.378 54 S C 0.377 175.053 174.600 0.125 0.000 1.190 54 S CA 1.614 59.886 58.200 0.120 0.000 1.104 54 S CB -0.692 62.562 63.200 0.091 0.000 0.795 54 S HN 0.215 8.602 8.310 0.129 0.000 0.517 55 I N 0.151 120.784 120.570 0.106 0.000 3.211 55 I HA 0.352 4.573 4.170 0.085 0.000 0.297 55 I C -1.336 174.816 176.117 0.059 0.000 1.095 55 I CA -2.207 59.142 61.300 0.082 0.000 1.239 55 I CB -0.923 37.120 38.000 0.072 0.000 1.455 55 I HN 0.071 8.338 8.210 0.096 0.000 0.630 56 P HA 0.151 4.594 4.420 0.037 0.000 0.211 56 P C -1.363 175.958 177.300 0.035 0.000 1.150 56 P CA 0.875 63.997 63.100 0.036 0.000 0.896 56 P CB 0.544 32.259 31.700 0.026 0.000 0.764 57 I N -5.379 115.211 120.570 0.033 0.000 2.828 57 I HA 0.136 4.497 4.170 0.035 -0.169 0.302 57 I C -1.947 174.192 176.117 0.038 0.000 1.101 57 I CA -0.806 60.514 61.300 0.034 0.000 1.031 57 I CB 4.376 42.393 38.000 0.027 0.000 1.231 57 I HN -0.546 7.683 8.210 0.031 0.000 0.427 58 C N 2.070 121.394 119.300 0.041 0.000 3.318 58 C HA 0.569 5.119 4.460 0.043 -0.064 0.329 58 C C -2.133 172.884 174.990 0.044 0.000 1.449 58 C CA -2.694 56.351 59.018 0.045 0.000 1.397 58 C CB 4.683 32.455 27.740 0.053 0.000 1.810 58 C HN 1.142 9.283 8.230 0.041 0.114 0.449 59 E N 0.751 120.978 120.200 0.044 0.000 2.244 59 E HA 0.614 5.183 4.350 0.049 -0.189 0.260 59 E C -1.584 175.053 176.600 0.061 0.000 0.884 59 E CA -1.381 55.044 56.400 0.042 0.000 0.777 59 E CB 2.989 32.698 29.700 0.015 0.000 1.197 59 E HN 1.099 9.382 8.360 0.044 0.103 0.416 60 I N 5.184 125.818 120.570 0.107 0.000 2.297 60 I HA 0.429 4.683 4.170 0.141 0.000 0.291 60 I C -1.399 174.809 176.117 0.152 0.000 1.033 60 I CA -1.490 59.919 61.300 0.183 0.000 1.253 60 I CB -0.183 37.986 38.000 0.281 0.000 1.396 60 I HN 0.348 8.625 8.210 0.112 0.000 0.476 61 S N 7.311 123.045 115.700 0.056 0.000 2.532 61 S HA 0.663 5.125 4.470 -0.335 -0.193 0.318 61 S C -1.257 173.306 174.600 -0.061 0.000 1.083 61 S CA -1.973 56.151 58.200 -0.127 0.000 1.131 61 S CB 0.929 64.069 63.200 -0.101 0.000 0.973 61 S HN -0.215 8.143 8.310 0.080 0.000 0.468 62 F N 4.614 124.603 119.950 0.066 0.000 2.458 62 F HA 0.790 5.457 4.527 -0.031 -0.159 0.336 62 F C -1.453 174.402 175.800 0.092 0.000 1.114 62 F CA -2.938 55.098 58.000 0.061 0.000 0.987 62 F CB 2.265 41.382 39.000 0.194 0.000 1.130 62 F HN 0.868 8.477 8.300 -1.151 0.000 0.458 63 T N 5.451 120.097 114.554 0.153 0.000 2.934 63 T HA 0.427 5.080 4.350 0.267 -0.143 0.328 63 T C -1.268 173.554 174.700 0.203 0.000 1.068 63 T CA -0.316 61.903 62.100 0.199 0.000 1.018 63 T CB 1.012 69.976 68.868 0.160 0.000 1.009 63 T HN 0.906 9.043 8.240 0.039 0.127 0.471 64 F N 7.574 127.715 119.950 0.319 0.000 2.399 64 F HA 0.712 5.572 4.527 0.183 -0.223 0.334 64 F C -0.544 175.476 175.800 0.368 0.000 1.097 64 F CA -0.872 57.277 58.000 0.248 0.000 1.076 64 F CB 2.862 41.906 39.000 0.073 0.000 1.162 64 F HN 1.162 9.703 8.300 0.579 0.107 0.495 65 H N 1.744 120.935 119.070 0.202 0.000 2.768 65 H HA 0.378 5.035 4.556 0.075 -0.055 0.371 65 H C -1.102 174.226 175.328 0.001 0.000 1.151 65 H CA -1.588 54.505 56.048 0.075 0.000 1.165 65 H CB 3.939 33.706 29.762 0.008 0.000 1.722 65 H HN 1.060 9.473 8.280 0.412 0.114 0.543 66 S N 3.429 119.113 115.700 -0.028 0.000 2.755 66 S HA 0.220 4.483 4.470 -0.517 -0.103 0.165 66 S C 0.832 175.267 174.600 -0.275 0.000 0.723 66 S CA 0.066 58.026 58.200 -0.400 0.000 0.867 66 S CB 0.780 63.558 63.200 -0.702 0.000 0.740 66 S HN -0.182 8.035 8.310 -0.006 0.089 0.568 67 A N 0.487 123.170 122.820 -0.229 0.000 1.834 67 A HA -0.186 4.024 4.320 -0.182 0.000 0.216 67 A C -0.291 177.243 177.584 -0.083 0.000 1.203 67 A CA 2.535 54.478 52.037 -0.156 0.000 0.621 67 A CB -0.287 18.636 19.000 -0.128 0.000 0.841 67 A HN 0.367 8.380 8.150 -0.227 0.000 0.446 68 G N -5.097 103.677 108.800 -0.044 0.000 4.731 68 G HA2 0.152 4.142 3.960 0.051 0.000 0.224 68 G HA3 0.152 4.108 3.960 -0.005 0.000 0.224 68 G C -0.198 174.711 174.900 0.014 0.000 0.955 68 G CA -0.347 44.759 45.100 0.010 0.000 0.809 68 G HN 0.220 8.476 8.290 -0.057 0.000 0.307 69 R N -2.637 117.845 120.500 -0.031 0.000 1.970 69 R HA 0.079 4.376 4.340 -0.072 0.000 0.200 69 R C -1.290 174.892 176.300 -0.196 0.000 1.457 69 R CA 0.182 56.234 56.100 -0.080 0.000 1.139 69 R CB 0.708 30.970 30.300 -0.064 0.000 0.977 69 R HN -0.075 8.172 8.270 -0.037 0.000 0.477 70 E N -3.890 116.222 120.200 -0.147 0.000 2.388 70 E HA 0.029 4.227 4.350 -0.338 -0.051 0.269 70 E C -1.951 174.657 176.600 0.015 0.000 1.172 70 E CA -1.159 55.127 56.400 -0.190 0.000 0.887 70 E CB 1.949 31.509 29.700 -0.233 0.000 1.544 70 E HN -0.681 7.633 8.360 -0.077 0.000 0.451 71 I N -1.801 118.840 120.570 0.118 0.000 4.738 71 I HA 0.227 4.477 4.170 0.133 0.000 0.315 71 I C -1.325 174.921 176.117 0.214 0.000 1.214 71 I CA -0.932 60.474 61.300 0.177 0.000 1.337 71 I CB 2.921 41.064 38.000 0.238 0.000 1.433 71 I HN 0.832 9.051 8.210 0.142 0.077 0.472 72 G N -2.659 106.299 108.800 0.263 0.000 2.321 72 G HA2 -0.051 4.027 3.960 0.197 0.000 0.298 72 G HA3 -0.051 4.113 3.960 0.340 0.000 0.298 72 G C -3.406 171.711 174.900 0.361 0.000 1.385 72 G CA 0.440 45.714 45.100 0.289 0.000 0.856 72 G HN -0.548 7.906 8.290 0.274 0.000 0.584 73 K N -1.632 118.948 120.400 0.300 0.000 2.615 73 K HA 0.994 5.728 4.320 0.374 -0.189 0.291 73 K C -1.958 174.632 176.600 -0.017 0.000 1.017 73 K CA -1.660 54.746 56.287 0.199 0.000 0.882 73 K CB 3.668 36.215 32.500 0.078 0.000 1.522 73 K HN 0.155 8.556 8.250 0.251 0.000 0.412 74 G N -2.083 106.431 108.800 -0.476 0.000 2.368 74 G HA2 0.020 3.818 3.960 -0.269 0.000 0.293 74 G HA3 0.020 3.697 3.960 -0.471 0.000 0.293 74 G C -3.252 171.151 174.900 -0.829 0.000 1.467 74 G CA 0.598 45.361 45.100 -0.562 0.000 0.804 74 G HN 0.392 8.313 8.290 -0.615 0.000 0.535 75 K N 0.343 120.492 120.400 -0.418 0.000 2.426 75 K HA 0.613 4.880 4.320 -0.359 -0.163 0.254 75 K C -1.104 175.428 176.600 -0.114 0.000 0.936 75 K CA -1.237 54.885 56.287 -0.274 0.000 0.801 75 K CB 2.781 35.187 32.500 -0.156 0.000 1.139 75 K HN 0.120 8.214 8.250 -0.260 0.000 0.424 76 I N 3.503 124.061 120.570 -0.020 0.000 2.512 76 I HA 0.452 4.641 4.170 0.032 0.000 0.287 76 I C -3.144 173.009 176.117 0.061 0.000 1.069 76 I CA -3.232 58.103 61.300 0.058 0.000 1.056 76 I CB 3.885 41.976 38.000 0.152 0.000 1.229 76 I HN 0.424 8.624 8.210 -0.017 0.000 0.429 77 P HA 0.381 5.028 4.420 0.038 -0.204 0.276 77 P C -1.711 175.616 177.300 0.046 0.000 1.264 77 P CA -0.750 62.372 63.100 0.037 0.000 0.769 77 P CB -0.224 31.491 31.700 0.024 0.000 0.840 78 D N 5.098 125.530 120.400 0.052 0.000 2.619 78 D HA 0.362 5.029 4.640 0.045 0.000 0.241 78 D C -2.256 174.069 176.300 0.043 0.000 1.087 78 D CA -3.105 50.925 54.000 0.051 0.000 0.851 78 D CB 3.570 44.409 40.800 0.065 0.000 1.474 78 D HN 0.551 8.835 8.370 0.054 0.119 0.478 79 P HA 0.041 4.565 4.420 0.033 -0.085 0.258 79 P C -0.482 176.840 177.300 0.037 0.000 1.563 79 P CA 0.139 63.259 63.100 0.033 0.000 1.241 79 P CB -0.889 30.828 31.700 0.028 0.000 1.811 80 G N 3.357 112.182 108.800 0.042 0.000 3.530 80 G HA2 -0.030 3.955 3.960 0.043 0.000 0.269 80 G HA3 -0.030 3.959 3.960 0.049 0.000 0.269 80 G C -0.949 173.978 174.900 0.046 0.000 1.314 80 G CA -0.605 44.522 45.100 0.045 0.000 1.441 80 G HN -0.296 8.090 8.290 0.042 -0.071 0.595 81 S N 0.807 116.532 115.700 0.042 0.000 2.531 81 S HA -0.010 4.638 4.470 0.052 -0.147 0.279 81 S C -0.318 174.308 174.600 0.044 0.000 1.305 81 S CA 0.952 59.180 58.200 0.045 0.000 1.058 81 S CB 0.918 64.142 63.200 0.040 0.000 0.899 81 S HN -0.935 7.281 8.310 0.038 0.116 0.493 82 L N 0.710 121.963 121.223 0.050 0.000 2.579 82 L HA 0.447 4.808 4.340 0.035 0.000 0.242 82 L C -0.896 175.997 176.870 0.039 0.000 1.115 82 L CA -1.742 53.123 54.840 0.042 0.000 1.066 82 L CB 0.467 42.551 42.059 0.042 0.000 1.588 82 L HN -0.492 7.856 8.230 0.060 -0.082 0.391 83 K N 2.221 122.638 120.400 0.028 0.000 1.993 83 K HA -0.237 4.089 4.320 0.011 0.000 0.222 83 K C -0.421 176.184 176.600 0.007 0.000 1.021 83 K CA 3.090 59.385 56.287 0.013 0.000 1.023 83 K CB 0.447 32.950 32.500 0.004 0.000 0.799 83 K HN 0.457 8.723 8.250 0.028 0.000 0.444 84 A N -4.399 118.418 122.820 -0.005 0.000 1.818 84 A HA 0.069 4.506 4.320 -0.005 -0.120 0.267 84 A C -1.872 175.682 177.584 -0.050 0.000 0.972 84 A CA -0.113 51.900 52.037 -0.040 0.000 0.890 84 A CB 0.570 19.504 19.000 -0.110 0.000 0.973 84 A HN -0.267 7.883 8.150 0.001 0.000 0.332 85 K N -0.661 119.725 120.400 -0.023 0.000 3.156 85 K HA -0.495 4.082 4.320 0.015 -0.248 0.266 85 K C -1.706 174.885 176.600 -0.014 0.000 0.966 85 K CA 1.171 57.446 56.287 -0.021 0.000 0.719 85 K CB -2.244 30.213 32.500 -0.072 0.000 1.333 85 K HN 0.363 8.561 8.250 0.015 0.060 0.468 86 D N -3.338 117.064 120.400 0.003 0.000 2.825 86 D HA 0.130 4.771 4.640 0.000 0.000 0.327 86 D C -2.552 173.757 176.300 0.015 0.000 1.277 86 D CA -0.852 53.149 54.000 0.002 0.000 0.950 86 D CB 3.695 44.490 40.800 -0.007 0.000 1.438 86 D HN -0.780 7.599 8.370 0.016 0.000 0.526 87 M N 0.054 119.662 119.600 0.013 0.000 2.294 87 M HA 0.565 5.249 4.480 0.025 -0.189 0.335 87 M C -1.619 174.692 176.300 0.019 0.000 1.079 87 M CA -0.463 54.848 55.300 0.019 0.000 0.982 87 M CB 2.753 35.363 32.600 0.017 0.000 1.651 87 M HN 0.170 8.465 8.290 0.008 0.000 0.437 88 T N 6.256 120.825 114.554 0.024 0.000 2.887 88 T HA 0.283 4.644 4.350 0.019 0.000 0.288 88 T C -1.832 172.882 174.700 0.025 0.000 1.021 88 T CA -1.926 60.188 62.100 0.023 0.000 1.000 88 T CB 3.100 71.984 68.868 0.027 0.000 1.034 88 T HN 0.857 8.992 8.240 0.029 0.123 0.467 89 A N 6.496 129.329 122.820 0.021 0.000 2.331 89 A HA 0.452 4.975 4.320 0.023 -0.189 0.283 89 A C -1.396 176.201 177.584 0.022 0.000 1.142 89 A CA -0.946 51.103 52.037 0.020 0.000 0.812 89 A CB 1.096 20.105 19.000 0.015 0.000 1.074 89 A HN 0.277 8.438 8.150 0.018 0.000 0.497 90 L N 2.687 123.925 121.223 0.025 0.000 2.341 90 L HA 0.419 4.772 4.340 0.022 0.000 0.254 90 L C -2.827 174.054 176.870 0.017 0.000 1.040 90 L CA -0.799 54.056 54.840 0.026 0.000 0.837 90 L CB 4.511 46.593 42.059 0.038 0.000 1.425 90 L HN 0.840 8.963 8.230 0.026 0.122 0.414 91 D N 1.210 121.616 120.400 0.010 0.000 2.738 91 D HA 0.710 5.490 4.640 -0.016 -0.150 0.237 91 D C -1.321 174.958 176.300 -0.035 0.000 1.123 91 D CA -0.709 53.282 54.000 -0.015 0.000 0.856 91 D CB 3.503 44.290 40.800 -0.023 0.000 1.552 91 D HN -0.007 8.373 8.370 0.017 0.000 0.480 92 I N 1.530 122.043 120.570 -0.094 0.000 2.493 92 I HA 0.487 4.578 4.170 -0.131 0.000 0.298 92 I C -0.508 175.450 176.117 -0.265 0.000 0.998 92 I CA -4.088 57.090 61.300 -0.205 0.000 1.137 92 I CB 0.267 38.042 38.000 -0.375 0.000 1.310 92 I HN 0.248 8.406 8.210 -0.086 0.000 0.445 93 P HA -0.103 4.220 4.420 -0.162 0.000 0.214 93 P C -1.861 175.195 177.300 -0.407 0.000 1.202 93 P CA 1.636 64.596 63.100 -0.234 0.000 0.781 93 P CB 0.110 31.729 31.700 -0.135 0.000 0.582 94 V N -9.057 110.602 119.914 -0.424 0.000 2.818 94 V HA 0.786 4.802 4.120 -0.871 -0.419 0.256 94 V C -1.249 174.624 176.094 -0.368 0.000 0.925 94 V CA -1.391 60.597 62.300 -0.519 0.000 0.908 94 V CB 1.054 32.728 31.823 -0.248 0.000 1.052 94 V HN -0.332 7.683 8.190 -0.290 0.000 0.498 95 V N 7.288 126.903 119.914 -0.499 0.000 2.357 95 V HA 0.309 4.456 4.120 0.044 0.000 0.281 95 V C -2.588 173.718 176.094 0.354 0.000 1.015 95 V CA -0.791 61.536 62.300 0.045 0.000 0.827 95 V CB 2.012 33.951 31.823 0.192 0.000 1.018 95 V HN 0.052 7.386 8.190 -1.427 0.000 0.432 96 V N 9.471 129.539 119.914 0.256 0.000 2.637 96 V HA 0.679 5.130 4.120 0.261 -0.174 0.274 96 V C -3.213 173.003 176.094 0.203 0.000 1.004 96 V CA -4.078 58.371 62.300 0.249 0.000 0.894 96 V CB 3.870 35.836 31.823 0.238 0.000 1.046 96 V HN 0.360 8.654 8.190 0.172 0.000 0.467 97 P HA 0.049 4.569 4.420 0.166 0.000 0.262 97 P C 0.227 177.664 177.300 0.227 0.000 1.182 97 P CA -0.230 62.973 63.100 0.172 0.000 0.761 97 P CB 0.201 31.975 31.700 0.124 0.000 0.795 98 Y N 7.697 128.059 120.300 0.104 0.000 2.256 98 Y HA -0.437 4.214 4.550 0.168 0.000 0.288 98 Y C 0.997 176.997 175.900 0.166 0.000 1.155 98 Y CA 2.483 60.668 58.100 0.142 0.000 1.203 98 Y CB 0.113 38.649 38.460 0.127 0.000 0.980 98 Y HN -0.255 8.212 8.280 0.312 0.000 0.530 99 S N -0.819 114.861 115.700 -0.033 0.000 2.400 99 S HA -0.349 3.911 4.470 -0.351 0.000 0.232 99 S C 1.986 176.608 174.600 0.037 0.000 1.025 99 S CA 3.705 61.830 58.200 -0.126 0.000 0.993 99 S CB -0.450 62.697 63.200 -0.088 0.000 0.808 99 S HN 0.166 8.493 8.310 0.061 0.020 0.478 100 I N 1.193 121.813 120.570 0.084 0.000 2.206 100 I HA -0.260 3.943 4.170 0.056 0.000 0.239 100 I C 1.537 177.716 176.117 0.104 0.000 1.078 100 I CA 0.597 61.948 61.300 0.085 0.000 1.367 100 I CB -1.114 36.939 38.000 0.089 0.000 1.078 100 I HN -0.137 7.990 8.210 0.105 0.146 0.413 101 L N -0.169 121.155 121.223 0.168 0.000 2.189 101 L HA -0.467 3.954 4.340 0.135 0.000 0.214 101 L C 2.515 179.498 176.870 0.188 0.000 1.097 101 L CA 3.123 58.084 54.840 0.202 0.000 0.764 101 L CB -0.409 41.840 42.059 0.316 0.000 0.900 101 L HN -0.655 7.691 8.230 0.193 0.000 0.436 102 F N -1.128 118.810 119.950 -0.020 0.000 2.186 102 F HA -0.318 4.203 4.527 -0.009 0.000 0.299 102 F C 1.392 177.128 175.800 -0.107 0.000 1.090 102 F CA 3.396 61.320 58.000 -0.127 0.000 1.307 102 F CB 0.151 38.911 39.000 -0.399 0.000 1.019 102 F HN -0.039 8.303 8.300 0.215 0.087 0.489 103 N N -0.447 118.258 118.700 0.008 0.000 2.092 103 N HA -0.229 4.427 4.740 -0.141 0.000 0.189 103 N C 2.114 177.550 175.510 -0.124 0.000 1.040 103 N CA 3.552 56.555 53.050 -0.079 0.000 0.845 103 N CB 0.372 38.851 38.487 -0.013 0.000 1.017 103 N HN -0.442 7.877 8.380 0.104 0.123 0.426 104 L N -2.157 119.020 121.223 -0.076 0.000 1.994 104 L HA -0.187 4.091 4.340 -0.104 0.000 0.208 104 L C 1.580 178.394 176.870 -0.093 0.000 1.071 104 L CA 3.944 58.727 54.840 -0.096 0.000 0.745 104 L CB -1.132 40.860 42.059 -0.113 0.000 0.892 104 L HN -0.202 8.006 8.230 -0.036 0.000 0.431 105 A N -2.262 120.534 122.820 -0.039 0.000 2.067 105 A HA -0.347 4.028 4.320 0.012 -0.048 0.219 105 A C 1.745 179.330 177.584 0.002 0.000 1.158 105 A CA 2.935 54.991 52.037 0.032 0.000 0.661 105 A CB -0.646 18.444 19.000 0.151 0.000 0.801 105 A HN 0.266 8.304 8.150 -0.006 0.108 0.452 106 R N -1.564 118.793 120.500 -0.237 0.000 2.080 106 R HA -0.302 3.475 4.340 -0.937 0.000 0.236 106 R C 1.456 177.582 176.300 -0.290 0.000 1.137 106 R CA 3.059 58.840 56.100 -0.532 0.000 0.943 106 R CB -0.245 29.666 30.300 -0.649 0.000 0.846 106 R HN -0.455 7.653 8.270 -0.220 0.030 0.431 107 D N -3.041 117.246 120.400 -0.188 0.000 2.144 107 D HA -0.045 4.520 4.640 -0.125 0.000 0.207 107 D C 2.234 178.490 176.300 -0.073 0.000 0.970 107 D CA 3.260 57.187 54.000 -0.122 0.000 0.853 107 D CB 0.980 41.713 40.800 -0.110 0.000 1.007 107 D HN -0.597 7.574 8.370 -0.185 0.089 0.469 108 V N -1.452 118.416 119.914 -0.077 0.000 2.878 108 V HA -0.191 3.885 4.120 -0.074 0.000 0.250 108 V C 1.600 177.667 176.094 -0.045 0.000 1.075 108 V CA 2.865 65.117 62.300 -0.080 0.000 1.096 108 V CB -0.090 31.659 31.823 -0.123 0.000 0.724 108 V HN 0.474 8.502 8.190 -0.093 0.107 0.467 109 G N -1.357 107.447 108.800 0.008 0.000 2.511 109 G HA2 -0.215 3.832 3.960 0.054 0.000 0.217 109 G HA3 -0.215 3.952 3.960 0.135 -0.126 0.217 109 G C 1.911 176.926 174.900 0.192 0.000 1.133 109 G CA 1.752 46.907 45.100 0.093 0.000 0.792 109 G HN -0.675 7.511 8.290 -0.011 0.097 0.539 110 V N 1.283 121.283 119.914 0.142 0.000 2.278 110 V HA -0.387 3.872 4.120 0.230 0.000 0.251 110 V C 0.555 176.747 176.094 0.163 0.000 1.062 110 V CA 3.032 65.418 62.300 0.143 0.000 1.038 110 V CB -0.102 31.743 31.823 0.036 0.000 0.646 110 V HN -0.714 7.414 8.190 0.063 0.099 0.447 111 D N -1.566 118.912 120.400 0.130 0.000 2.036 111 D HA -0.172 4.633 4.640 0.275 0.000 0.236 111 D C 0.537 177.097 176.300 0.433 0.000 0.976 111 D CA 2.320 56.453 54.000 0.222 0.000 0.918 111 D CB 1.128 41.954 40.800 0.044 0.000 1.094 111 D HN -0.548 7.803 8.370 0.062 0.056 0.459 112 W N -8.401 112.900 121.300 0.002 0.000 2.093 112 W HA -0.032 4.693 4.660 -0.064 -0.103 0.142 112 W C -1.920 174.583 176.519 -0.026 0.000 0.623 112 W CA -0.236 57.092 57.345 -0.028 0.000 0.937 112 W CB 1.300 30.755 29.460 -0.009 0.000 0.538 112 W HN -0.110 7.992 8.180 -0.131 0.000 0.679 113 D N 3.073 122.934 120.400 -0.898 0.000 2.232 113 D HA 0.207 4.717 4.640 -0.409 -0.115 0.242 113 D C -0.509 175.541 176.300 -0.416 0.000 1.093 113 D CA 0.442 53.976 54.000 -0.776 0.000 0.845 113 D CB 1.825 41.760 40.800 -1.441 0.000 1.124 113 D HN -0.502 7.185 8.370 -1.628 -0.294 0.467 114 I N 4.308 124.765 120.570 -0.187 0.000 2.846 114 I HA 0.241 4.287 4.170 -0.207 0.000 0.307 114 I C -2.056 174.012 176.117 -0.081 0.000 1.053 114 I CA -1.847 59.355 61.300 -0.163 0.000 1.050 114 I CB 4.208 42.085 38.000 -0.205 0.000 1.239 114 I HN -0.329 7.830 8.210 -0.084 0.000 0.439 115 D N 0.199 120.500 120.400 -0.164 0.000 2.277 115 D HA 0.197 5.019 4.640 0.077 -0.136 0.250 115 D C -1.490 174.702 176.300 -0.180 0.000 1.032 115 D CA -0.972 52.994 54.000 -0.056 0.000 0.947 115 D CB 2.485 43.245 40.800 -0.066 0.000 1.159 115 D HN -0.006 8.231 8.370 -0.222 0.000 0.460 116 Y N -0.634 119.670 120.300 0.005 0.000 2.354 116 Y HA 0.503 5.273 4.550 0.079 -0.172 0.330 116 Y C -1.271 174.691 175.900 0.102 0.000 1.011 116 Y CA -1.319 56.819 58.100 0.063 0.000 1.099 116 Y CB 3.586 42.063 38.460 0.028 0.000 1.179 116 Y HN -0.065 8.334 8.280 0.238 0.023 0.442 117 E N 3.960 124.281 120.200 0.202 0.000 2.171 117 E HA 0.430 4.943 4.350 0.017 -0.153 0.271 117 E C -2.414 174.092 176.600 -0.157 0.000 0.916 117 E CA -2.422 53.984 56.400 0.009 0.000 0.774 117 E CB 4.111 33.725 29.700 -0.143 0.000 1.128 117 E HN 1.245 9.605 8.360 0.211 0.127 0.403 118 L N 6.531 127.504 121.223 -0.418 0.000 2.282 118 L HA 0.317 3.743 4.340 -1.525 0.000 0.288 118 L C -2.324 174.247 176.870 -0.499 0.000 1.033 118 L CA -1.192 53.061 54.840 -0.977 0.000 0.807 118 L CB 2.362 43.754 42.059 -1.111 0.000 1.209 118 L HN 0.591 8.546 8.230 -0.225 0.140 0.423 119 Q N 8.238 127.789 119.800 -0.416 0.000 2.462 119 Q HA 0.413 4.772 4.340 -0.210 -0.145 0.247 119 Q C -1.549 174.372 176.000 -0.132 0.000 1.044 119 Q CA -1.356 54.311 55.803 -0.226 0.000 0.803 119 Q CB 1.061 29.695 28.738 -0.173 0.000 1.190 119 Q HN 0.962 8.834 8.270 -0.454 0.126 0.507 120 I N 7.936 128.445 120.570 -0.101 0.000 2.355 120 I HA 0.784 5.214 4.170 0.031 -0.241 0.288 120 I C -1.848 174.260 176.117 -0.016 0.000 0.999 120 I CA -2.857 58.434 61.300 -0.015 0.000 1.163 120 I CB 3.570 41.579 38.000 0.016 0.000 1.316 120 I HN 0.917 9.056 8.210 -0.119 0.000 0.454 121 G N 8.951 117.743 108.800 -0.014 0.000 2.349 121 G HA2 0.248 4.178 3.960 -0.050 0.000 0.281 121 G HA3 0.248 4.179 3.960 -0.049 0.000 0.281 121 G C -2.014 172.877 174.900 -0.016 0.000 1.182 121 G CA -0.769 44.310 45.100 -0.035 0.000 0.899 121 G HN 1.129 9.306 8.290 -0.007 0.108 0.455 122 L N 7.000 128.208 121.223 -0.024 0.000 2.288 122 L HA 0.406 4.760 4.340 0.025 0.000 0.283 122 L C -0.642 176.218 176.870 -0.016 0.000 1.072 122 L CA -1.290 53.551 54.840 0.002 0.000 0.862 122 L CB -0.404 41.667 42.059 0.020 0.000 1.245 122 L HN 0.718 8.796 8.230 -0.044 0.126 0.432 123 T N 8.728 123.279 114.554 -0.004 0.000 2.749 123 T HA 0.827 5.401 4.350 -0.016 -0.234 0.287 123 T C -0.812 173.910 174.700 0.036 0.000 0.970 123 T CA 0.246 62.346 62.100 -0.000 0.000 0.980 123 T CB 0.572 69.433 68.868 -0.012 0.000 0.924 123 T HN 0.222 8.466 8.240 0.006 0.000 0.456 124 I N 0.939 121.546 120.570 0.062 0.000 2.533 124 I HA 0.516 4.718 4.170 0.053 0.000 0.290 124 I C -2.334 173.822 176.117 0.064 0.000 1.056 124 I CA -2.152 59.187 61.300 0.066 0.000 1.057 124 I CB 3.819 41.865 38.000 0.076 0.000 1.240 124 I HN 0.525 8.783 8.210 0.081 0.000 0.423 125 D N 6.190 126.616 120.400 0.045 0.000 2.344 125 D HA 0.096 4.910 4.640 0.033 -0.154 0.253 125 D C -1.359 174.948 176.300 0.012 0.000 1.255 125 D CA 0.382 54.400 54.000 0.029 0.000 0.894 125 D CB 0.493 41.306 40.800 0.022 0.000 1.067 125 D HN 0.216 8.612 8.370 0.043 0.000 0.492 126 L N 4.172 125.389 121.223 -0.010 0.000 2.303 126 L HA 0.507 4.812 4.340 -0.059 0.000 0.266 126 L C -1.793 174.987 176.870 -0.151 0.000 1.011 126 L CA -2.820 51.975 54.840 -0.074 0.000 0.818 126 L CB 2.087 44.102 42.059 -0.074 0.000 1.326 126 L HN -0.500 7.691 8.230 0.003 0.041 0.435 127 P HA -0.133 4.168 4.420 -0.199 0.000 0.225 127 P C -0.024 177.074 177.300 -0.337 0.000 1.156 127 P CA 1.950 64.846 63.100 -0.339 0.000 0.787 127 P CB -0.002 31.382 31.700 -0.527 0.000 0.802 128 V N -3.493 116.180 119.914 -0.401 0.000 2.255 128 V HA -0.326 3.638 4.120 -0.260 0.000 0.243 128 V C 0.699 176.698 176.094 -0.158 0.000 1.038 128 V CA 1.916 64.051 62.300 -0.276 0.000 1.008 128 V CB -0.423 31.248 31.823 -0.253 0.000 0.645 128 V HN -0.164 7.711 8.190 -0.458 0.040 0.449 129 V N -7.752 112.081 119.914 -0.135 0.000 3.578 129 V HA 0.178 4.254 4.120 -0.074 0.000 0.290 129 V C 1.380 177.465 176.094 -0.015 0.000 1.376 129 V CA -0.506 61.750 62.300 -0.074 0.000 1.083 129 V CB 0.283 32.056 31.823 -0.084 0.000 0.911 129 V HN -0.286 7.818 8.190 -0.144 0.000 0.433 130 G N 0.207 108.984 108.800 -0.039 0.000 2.480 130 G HA2 -0.365 3.718 3.960 -0.036 0.000 0.246 130 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.246 130 G C -1.630 173.278 174.900 0.014 0.000 1.073 130 G CA 0.997 46.088 45.100 -0.016 0.000 0.643 130 G HN 0.152 8.304 8.290 -0.083 0.088 0.525 131 E N -2.030 118.203 120.200 0.055 0.000 2.419 131 E HA 0.425 5.109 4.350 0.084 -0.284 0.285 131 E C -2.725 174.003 176.600 0.214 0.000 1.079 131 E CA -1.032 55.425 56.400 0.095 0.000 0.864 131 E CB 3.029 32.766 29.700 0.061 0.000 1.216 131 E HN -0.778 7.452 8.360 0.062 0.167 0.428 132 F N -0.130 119.815 119.950 -0.008 0.000 2.641 132 F HA 0.343 4.867 4.527 -0.005 0.000 0.308 132 F C -2.773 173.028 175.800 0.001 0.000 1.105 132 F CA -0.331 57.666 58.000 -0.004 0.000 0.964 132 F CB 4.660 43.658 39.000 -0.004 0.000 1.294 132 F HN -0.049 8.364 8.300 0.188 0.000 0.442 133 T N 7.774 121.947 114.554 -0.635 0.000 2.833 133 T HA 0.696 5.093 4.350 -0.228 -0.183 0.297 133 T C -1.240 173.117 174.700 -0.572 0.000 1.015 133 T CA -0.960 60.880 62.100 -0.433 0.000 0.963 133 T CB 0.412 69.114 68.868 -0.277 0.000 0.955 133 T HN 0.172 7.742 8.240 -1.117 0.000 0.449 134 I N 2.911 123.298 120.570 -0.305 0.000 2.498 134 I HA 0.678 4.708 4.170 -0.234 0.000 0.290 134 I C -2.666 173.397 176.117 -0.090 0.000 1.032 134 I CA -4.148 57.042 61.300 -0.184 0.000 1.073 134 I CB 2.232 40.206 38.000 -0.042 0.000 1.251 134 I HN 0.472 8.574 8.210 -0.180 0.000 0.426 135 P HA 0.822 5.408 4.420 -0.052 -0.197 0.283 135 P C -1.707 175.568 177.300 -0.041 0.000 1.271 135 P CA -1.460 61.605 63.100 -0.057 0.000 0.841 135 P CB 2.160 33.821 31.700 -0.065 0.000 1.122 136 I N -2.342 118.200 120.570 -0.046 0.000 3.149 136 I HA 0.327 4.472 4.170 -0.042 0.000 0.310 136 I C -2.483 173.589 176.117 -0.075 0.000 1.343 136 I CA -1.406 59.867 61.300 -0.045 0.000 0.955 136 I CB 4.088 42.075 38.000 -0.022 0.000 1.309 136 I HN 0.280 8.458 8.210 -0.053 0.000 0.478 137 S N 2.583 118.236 115.700 -0.078 0.000 2.569 137 S HA 1.106 5.711 4.470 -0.161 -0.231 0.280 137 S C -1.219 173.328 174.600 -0.089 0.000 1.111 137 S CA -1.515 56.616 58.200 -0.115 0.000 0.887 137 S CB 2.400 65.528 63.200 -0.118 0.000 1.095 137 S HN -0.002 8.275 8.310 -0.055 0.000 0.476 138 S N 2.352 117.988 115.700 -0.107 0.000 2.673 138 S HA 0.141 4.594 4.470 -0.029 0.000 0.256 138 S C -1.456 173.138 174.600 -0.011 0.000 1.141 138 S CA 0.090 58.264 58.200 -0.043 0.000 1.109 138 S CB 1.124 64.318 63.200 -0.010 0.000 1.101 138 S HN 0.473 8.655 8.310 -0.172 0.025 0.471 139 K N 8.071 128.470 120.400 -0.002 0.000 2.130 139 K HA 0.877 5.468 4.320 0.072 -0.227 0.268 139 K C -0.285 176.350 176.600 0.058 0.000 0.983 139 K CA -1.505 54.802 56.287 0.034 0.000 0.893 139 K CB 1.921 34.418 32.500 -0.005 0.000 1.066 139 K HN 0.062 8.301 8.250 -0.018 0.000 0.450 140 G N 2.038 110.900 108.800 0.104 0.000 2.753 140 G HA2 0.291 4.281 3.960 0.049 0.000 0.295 140 G HA3 0.291 4.295 3.960 0.073 0.000 0.295 140 G C -2.268 172.704 174.900 0.120 0.000 1.437 140 G CA 0.140 45.290 45.100 0.083 0.000 1.094 140 G HN 0.504 8.854 8.290 0.160 0.036 0.540 141 E N 3.476 123.713 120.200 0.061 0.000 2.174 141 E HA 0.707 5.342 4.350 0.108 -0.220 0.282 141 E C -0.644 175.970 176.600 0.025 0.000 0.992 141 E CA -0.754 55.672 56.400 0.045 0.000 0.803 141 E CB 1.390 31.071 29.700 -0.033 0.000 1.090 141 E HN 0.149 8.529 8.360 0.034 0.000 0.396 142 I N -0.898 119.697 120.570 0.043 0.000 3.279 142 I HA 0.487 4.668 4.170 0.018 0.000 0.315 142 I C -2.346 173.790 176.117 0.031 0.000 1.225 142 I CA -2.242 59.069 61.300 0.018 0.000 0.947 142 I CB 3.744 41.731 38.000 -0.021 0.000 1.293 142 I HN 0.428 8.702 8.210 0.106 0.000 0.468 143 K N -0.170 120.273 120.400 0.073 0.000 2.382 143 K HA -0.121 4.287 4.320 0.147 0.000 0.275 143 K C 0.323 176.963 176.600 0.066 0.000 1.009 143 K CA 0.154 56.518 56.287 0.128 0.000 0.970 143 K CB -0.213 32.409 32.500 0.202 0.000 0.934 143 K HN -0.048 8.250 8.250 0.079 0.000 0.479 144 L N 1.087 122.334 121.223 0.040 0.000 2.479 144 L HA 0.073 4.476 4.340 0.104 0.000 0.270 144 L C -0.918 175.942 176.870 -0.017 0.000 1.236 144 L CA -1.130 53.714 54.840 0.008 0.000 0.823 144 L CB -1.644 40.363 42.059 -0.086 0.000 1.098 144 L HN -0.371 7.889 8.230 0.049 0.000 0.500 145 P HA -0.087 4.341 4.420 0.013 0.000 0.272 145 P C -0.311 177.061 177.300 0.120 0.000 1.248 145 P CA -0.287 62.837 63.100 0.040 0.000 0.799 145 P CB 0.621 32.355 31.700 0.057 0.000 0.997 146 T N -0.240 114.375 114.554 0.102 0.000 2.888 146 T HA -0.101 4.423 4.350 0.290 0.000 0.301 146 T C -0.552 174.270 174.700 0.203 0.000 1.001 146 T CA 1.998 64.192 62.100 0.157 0.000 1.147 146 T CB 0.464 69.337 68.868 0.007 0.000 0.931 146 T HN 0.092 8.350 8.240 0.030 0.000 0.541 147 F N 3.904 123.835 119.950 -0.032 0.000 2.923 147 F HA 0.452 5.032 4.527 0.088 0.000 0.323 147 F C -2.147 173.749 175.800 0.160 0.000 1.189 147 F CA -1.365 56.688 58.000 0.088 0.000 0.930 147 F CB 2.127 41.170 39.000 0.072 0.000 1.414 147 F HN -0.685 7.772 8.300 0.261 0.000 0.496 148 K N -1.711 118.729 120.400 0.067 0.000 2.804 148 K HA -0.018 3.976 4.320 -0.543 0.000 0.187 148 K C -1.845 174.705 176.600 -0.083 0.000 2.305 148 K CA 1.147 57.327 56.287 -0.178 0.000 1.426 148 K CB 1.536 34.040 32.500 0.005 0.000 2.580 148 K HN 0.418 8.968 8.250 0.501 0.000 0.527 149 D N -1.805 118.571 120.400 -0.041 0.000 2.914 149 D HA 0.143 4.724 4.640 -0.098 0.000 0.349 149 D C -1.455 174.755 176.300 -0.150 0.000 1.540 149 D CA -0.436 53.478 54.000 -0.143 0.000 0.778 149 D CB 0.541 41.229 40.800 -0.186 0.000 1.213 149 D HN -0.271 8.153 8.370 0.091 0.000 0.451 150 F N -2.625 117.462 119.950 0.229 0.000 2.577 150 F HA 0.174 5.033 4.527 0.553 0.000 0.276 150 F C -0.782 175.416 175.800 0.664 0.000 1.032 150 F CA 0.114 58.374 58.000 0.432 0.000 1.297 150 F CB 1.351 40.483 39.000 0.220 0.000 1.061 150 F HN -0.640 7.895 8.300 0.393 0.000 0.680 151 F N 0.000 120.260 119.950 0.517 0.000 2.286 151 F HA 0.000 4.600 4.527 0.122 0.000 0.279 151 F CA 0.000 58.152 58.000 0.253 0.000 1.383 151 F CB 0.000 39.040 39.000 0.067 0.000 1.145 151 F HN 0.000 8.518 8.300 0.364 0.000 0.574