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 2kr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNHDLESIK QAALIEYEVR EQGSSIVLDS NISKEPLEFI IGTNQIIAGL DATA SEQUENCE EKAVLKAQIG EWEEVVIAPE EAYGVYESSY LQEVPRDQFE GIELEKGMSV DATA SEQUENCE FGQTEDNQTI QAIIKDFSAT HVMVDYNHPL AGKTLAFRFK VLGFREVSEE DATA SEQUENCE E 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 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 Q N 1.350 121.161 119.800 0.019 0.000 2.271 2 Q HA 0.272 4.615 4.340 0.004 0.000 0.268 2 Q C -0.662 175.327 176.000 -0.018 0.000 1.021 2 Q CA 0.064 55.884 55.803 0.028 0.000 0.802 2 Q CB 2.201 31.010 28.738 0.118 0.000 1.282 2 Q HN 0.019 8.299 8.270 0.017 0.000 0.431 3 N N 3.840 122.462 118.700 -0.129 0.000 2.968 3 N HA 0.152 4.839 4.740 -0.088 0.000 0.271 3 N C -1.059 174.237 175.510 -0.357 0.000 1.174 3 N CA 0.339 53.280 53.050 -0.181 0.000 1.096 3 N CB -0.334 38.053 38.487 -0.166 0.000 1.403 3 N HN 0.200 8.484 8.380 -0.160 0.000 0.522 4 H N 0.757 119.828 119.070 0.002 0.000 2.941 4 H HA 0.214 4.773 4.556 0.005 0.000 0.344 4 H C -1.049 174.279 175.328 0.000 0.000 1.235 4 H CA -0.857 55.193 56.048 0.003 0.000 1.149 4 H CB 2.564 32.328 29.762 0.004 0.000 1.885 4 H HN -0.460 7.807 8.280 0.040 0.037 0.558 5 D N 0.836 121.331 120.400 0.160 0.000 2.362 5 D HA 0.013 4.687 4.640 0.056 0.000 0.238 5 D C 0.620 176.949 176.300 0.048 0.000 1.212 5 D CA 0.327 54.372 54.000 0.075 0.000 0.902 5 D CB 0.945 41.779 40.800 0.058 0.000 1.180 5 D HN 0.127 8.624 8.370 0.212 0.000 0.445 6 L N 1.764 123.001 121.223 0.023 0.000 2.462 6 L HA -0.050 4.295 4.340 0.008 0.000 0.283 6 L C 0.511 177.374 176.870 -0.011 0.000 1.166 6 L CA 0.108 54.952 54.840 0.006 0.000 0.964 6 L CB -1.073 40.988 42.059 0.003 0.000 1.294 6 L HN 0.236 8.479 8.230 0.022 0.000 0.449 7 E N 3.431 123.616 120.200 -0.025 0.000 2.505 7 E HA -0.188 4.124 4.350 -0.063 0.000 0.197 7 E C -0.045 176.517 176.600 -0.064 0.000 1.111 7 E CA 0.659 57.024 56.400 -0.058 0.000 0.887 7 E CB -0.352 29.300 29.700 -0.080 0.000 0.913 7 E HN 0.200 8.551 8.360 -0.015 0.000 0.517 8 S N -1.754 113.921 115.700 -0.042 0.000 2.481 8 S HA -0.140 4.304 4.470 -0.044 0.000 0.231 8 S C 0.040 174.614 174.600 -0.042 0.000 0.996 8 S CA 1.167 59.344 58.200 -0.039 0.000 0.942 8 S CB 0.060 63.245 63.200 -0.025 0.000 0.768 8 S HN -0.249 7.911 8.310 -0.030 0.132 0.520 9 I N 1.751 122.295 120.570 -0.044 0.000 2.395 9 I HA -0.057 4.093 4.170 -0.032 0.000 0.289 9 I C -0.841 175.240 176.117 -0.059 0.000 1.023 9 I CA -0.564 60.712 61.300 -0.040 0.000 1.350 9 I CB 0.736 38.720 38.000 -0.027 0.000 1.409 9 I HN -0.770 7.362 8.210 -0.043 0.052 0.507 10 K N 7.244 127.612 120.400 -0.052 0.000 2.380 10 K HA -0.120 4.148 4.320 -0.087 0.000 0.267 10 K C -0.722 175.841 176.600 -0.062 0.000 0.990 10 K CA 0.642 56.891 56.287 -0.063 0.000 0.946 10 K CB 0.437 32.912 32.500 -0.042 0.000 0.937 10 K HN 0.144 8.371 8.250 -0.038 0.000 0.491 11 Q N -0.520 119.231 119.800 -0.083 0.000 2.421 11 Q HA 0.179 4.505 4.340 -0.024 0.000 0.280 11 Q C -1.526 174.435 176.000 -0.064 0.000 1.085 11 Q CA -0.766 55.003 55.803 -0.056 0.000 0.807 11 Q CB 4.080 32.778 28.738 -0.067 0.000 1.405 11 Q HN -0.003 8.202 8.270 -0.108 0.000 0.419 12 A N 1.488 124.293 122.820 -0.025 0.000 2.527 12 A HA 0.368 4.767 4.320 -0.075 -0.124 0.313 12 A C -1.440 176.117 177.584 -0.045 0.000 1.410 12 A CA -1.103 50.910 52.037 -0.040 0.000 1.060 12 A CB 0.134 19.132 19.000 -0.003 0.000 1.137 12 A HN 0.645 8.799 8.150 0.006 0.000 0.542 13 A N 6.945 129.656 122.820 -0.181 0.000 2.376 13 A HA 0.148 4.600 4.320 0.001 -0.131 0.298 13 A C -1.511 175.994 177.584 -0.132 0.000 1.271 13 A CA -1.301 50.617 52.037 -0.199 0.000 0.926 13 A CB 0.233 18.928 19.000 -0.507 0.000 1.141 13 A HN 0.846 8.804 8.150 -0.320 0.000 0.539 14 L N 7.332 128.552 121.223 -0.005 0.000 2.331 14 L HA 0.190 4.773 4.340 0.118 -0.172 0.278 14 L C -0.433 176.507 176.870 0.117 0.000 1.106 14 L CA 0.727 55.607 54.840 0.066 0.000 0.824 14 L CB 0.671 42.745 42.059 0.026 0.000 1.142 14 L HN 0.192 8.414 8.230 -0.014 0.000 0.443 15 I N -3.346 117.351 120.570 0.212 0.000 3.145 15 I HA 0.895 5.289 4.170 0.167 -0.124 0.313 15 I C -1.665 174.574 176.117 0.203 0.000 1.122 15 I CA -2.657 58.789 61.300 0.244 0.000 0.987 15 I CB 4.873 43.113 38.000 0.400 0.000 1.236 15 I HN 0.724 8.971 8.210 0.243 0.109 0.453 16 E N -0.845 119.480 120.200 0.208 0.000 2.308 16 E HA 0.554 5.086 4.350 0.093 -0.126 0.275 16 E C -1.956 174.838 176.600 0.323 0.000 0.890 16 E CA -1.044 55.450 56.400 0.157 0.000 0.754 16 E CB 4.725 34.454 29.700 0.048 0.000 1.207 16 E HN -0.066 8.433 8.360 0.233 0.000 0.426 17 Y N 0.620 121.066 120.300 0.243 0.000 2.553 17 Y HA 0.952 5.894 4.550 0.395 -0.155 0.347 17 Y C -2.859 173.164 175.900 0.205 0.000 1.019 17 Y CA -2.742 55.536 58.100 0.296 0.000 1.032 17 Y CB 4.099 42.741 38.460 0.302 0.000 1.284 17 Y HN 1.079 9.639 8.280 -0.222 -0.413 0.466 18 E N 1.372 121.768 120.200 0.327 0.000 2.274 18 E HA 0.359 4.733 4.350 0.040 0.000 0.269 18 E C -2.687 173.913 176.600 0.000 0.000 0.891 18 E CA -1.331 55.140 56.400 0.119 0.000 0.784 18 E CB 4.736 34.491 29.700 0.093 0.000 1.225 18 E HN 0.850 9.482 8.360 0.454 0.000 0.412 19 V N 7.460 127.262 119.914 -0.185 0.000 2.304 19 V HA 0.348 4.267 4.120 -0.624 -0.174 0.269 19 V C -2.520 173.422 176.094 -0.253 0.000 1.036 19 V CA -1.570 60.424 62.300 -0.509 0.000 0.840 19 V CB 1.318 32.538 31.823 -1.005 0.000 1.036 19 V HN 0.395 8.527 8.190 -0.098 0.000 0.466 20 R N 8.017 128.414 120.500 -0.171 0.000 2.787 20 R HA 0.412 4.699 4.340 -0.088 0.000 0.271 20 R C -1.822 174.438 176.300 -0.066 0.000 0.993 20 R CA -2.601 53.443 56.100 -0.092 0.000 0.993 20 R CB 4.317 34.581 30.300 -0.059 0.000 1.155 20 R HN 0.455 8.620 8.270 -0.174 0.000 0.486 21 E N 1.190 121.366 120.200 -0.041 0.000 2.343 21 E HA -0.056 4.289 4.350 -0.008 0.000 0.269 21 E C -0.844 175.751 176.600 -0.008 0.000 1.047 21 E CA -0.169 56.220 56.400 -0.018 0.000 0.874 21 E CB 1.195 30.885 29.700 -0.016 0.000 1.033 21 E HN -0.029 8.305 8.360 -0.043 0.000 0.409 22 Q N 4.579 124.383 119.800 0.007 0.000 2.274 22 Q HA -0.118 4.227 4.340 0.009 0.000 0.280 22 Q C 1.574 177.574 176.000 0.001 0.000 1.047 22 Q CA 1.316 57.125 55.803 0.010 0.000 0.907 22 Q CB 0.115 28.866 28.738 0.022 0.000 1.171 22 Q HN 0.399 8.678 8.270 0.015 0.000 0.381 23 G N 5.837 114.635 108.800 -0.004 0.000 2.990 23 G HA2 -0.439 3.516 3.960 -0.010 0.000 0.225 23 G HA3 -0.439 3.518 3.960 -0.006 0.000 0.225 23 G C -0.431 174.461 174.900 -0.013 0.000 1.304 23 G CA 0.237 45.332 45.100 -0.008 0.000 0.816 23 G HN 0.576 8.864 8.290 -0.004 0.000 0.528 24 S N 1.853 117.545 115.700 -0.013 0.000 2.560 24 S HA -0.038 4.423 4.470 -0.016 0.000 0.284 24 S C -0.140 174.447 174.600 -0.022 0.000 1.327 24 S CA -0.186 58.004 58.200 -0.016 0.000 1.055 24 S CB 0.795 63.986 63.200 -0.015 0.000 0.868 24 S HN -0.399 7.825 8.310 -0.010 0.080 0.506 25 S N 2.427 118.114 115.700 -0.022 0.000 2.522 25 S HA -0.034 4.418 4.470 -0.030 0.000 0.227 25 S C 0.059 174.642 174.600 -0.028 0.000 0.986 25 S CA 1.139 59.323 58.200 -0.027 0.000 0.929 25 S CB 0.014 63.199 63.200 -0.025 0.000 0.769 25 S HN 0.246 8.544 8.310 -0.020 0.000 0.529 26 I N -2.279 118.275 120.570 -0.026 0.000 2.938 26 I HA 0.049 4.204 4.170 -0.026 0.000 0.285 26 I C -1.352 174.745 176.117 -0.034 0.000 1.182 26 I CA -0.220 61.064 61.300 -0.027 0.000 1.388 26 I CB 0.843 38.829 38.000 -0.023 0.000 1.390 26 I HN -0.803 7.344 8.210 -0.023 0.049 0.600 27 V N 3.012 122.904 119.914 -0.037 0.000 2.735 27 V HA 0.163 4.250 4.120 -0.055 0.000 0.310 27 V C -1.119 174.946 176.094 -0.049 0.000 1.061 27 V CA -1.037 61.235 62.300 -0.047 0.000 0.913 27 V CB 3.135 34.931 31.823 -0.045 0.000 1.005 27 V HN -0.124 8.047 8.190 -0.032 0.000 0.428 28 L N 7.613 128.796 121.223 -0.067 0.000 2.189 28 L HA 0.182 4.490 4.340 -0.053 0.000 0.199 28 L C -0.252 176.585 176.870 -0.056 0.000 1.074 28 L CA 1.820 56.619 54.840 -0.068 0.000 0.783 28 L CB 0.878 42.882 42.059 -0.093 0.000 0.955 28 L HN 0.544 8.723 8.230 -0.085 0.000 0.460 29 D N -4.959 115.406 120.400 -0.058 0.000 2.623 29 D HA 0.187 4.813 4.640 -0.023 0.000 0.241 29 D C -2.212 174.069 176.300 -0.031 0.000 1.241 29 D CA -0.224 53.761 54.000 -0.025 0.000 0.788 29 D CB 2.691 43.502 40.800 0.018 0.000 1.413 29 D HN -0.674 7.644 8.370 -0.086 0.000 0.429 30 S N 1.271 116.945 115.700 -0.044 0.000 2.533 30 S HA 0.403 4.802 4.470 -0.120 0.000 0.271 30 S C -0.968 173.536 174.600 -0.160 0.000 1.143 30 S CA -0.504 57.638 58.200 -0.097 0.000 0.891 30 S CB 3.185 66.350 63.200 -0.058 0.000 1.105 30 S HN 0.117 8.407 8.310 -0.033 0.000 0.468 31 N N 3.142 121.645 118.700 -0.329 0.000 2.322 31 N HA 0.171 4.814 4.740 -0.162 0.000 0.181 31 N C 0.790 176.211 175.510 -0.148 0.000 1.088 31 N CA 0.927 53.813 53.050 -0.274 0.000 0.885 31 N CB 1.206 39.424 38.487 -0.449 0.000 1.013 31 N HN 0.184 8.271 8.380 -0.487 0.000 0.472 32 I N 0.153 120.659 120.570 -0.106 0.000 2.163 32 I HA -0.461 3.850 4.170 -0.001 -0.142 0.243 32 I C 1.163 177.284 176.117 0.007 0.000 1.085 32 I CA 3.740 65.038 61.300 -0.004 0.000 1.347 32 I CB -0.408 37.645 38.000 0.088 0.000 1.044 32 I HN -0.727 7.394 8.210 -0.147 0.000 0.408 33 S N -3.239 112.459 115.700 -0.005 0.000 2.423 33 S HA -0.191 4.286 4.470 0.012 0.000 0.231 33 S C 0.948 175.545 174.600 -0.006 0.000 1.014 33 S CA 1.835 60.034 58.200 -0.001 0.000 0.965 33 S CB -0.136 63.060 63.200 -0.006 0.000 0.785 33 S HN 0.005 8.304 8.310 -0.018 0.000 0.495 34 K N -0.539 119.850 120.400 -0.018 0.000 1.992 34 K HA 0.016 4.332 4.320 -0.007 0.000 0.210 34 K C 0.025 176.621 176.600 -0.007 0.000 1.036 34 K CA 0.979 57.258 56.287 -0.014 0.000 0.946 34 K CB 0.662 33.149 32.500 -0.022 0.000 0.742 34 K HN -0.674 7.416 8.250 -0.034 0.139 0.442 35 E N -3.903 116.290 120.200 -0.012 0.000 2.393 35 E HA 0.246 4.598 4.350 0.003 0.000 0.282 35 E C -2.598 174.001 176.600 -0.001 0.000 1.096 35 E CA -2.258 54.142 56.400 -0.000 0.000 0.866 35 E CB 2.324 32.029 29.700 0.009 0.000 1.232 35 E HN -0.135 8.208 8.360 -0.028 0.000 0.431 36 P HA 0.048 4.481 4.420 0.021 0.000 0.274 36 P C -1.643 175.695 177.300 0.063 0.000 1.260 36 P CA -0.493 62.626 63.100 0.031 0.000 0.793 36 P CB 1.044 32.763 31.700 0.032 0.000 1.048 37 L N 0.766 122.057 121.223 0.113 0.000 2.345 37 L HA 0.380 4.800 4.340 0.133 0.000 0.274 37 L C -1.496 175.508 176.870 0.225 0.000 0.999 37 L CA -1.078 53.861 54.840 0.165 0.000 0.849 37 L CB 2.084 44.268 42.059 0.208 0.000 1.220 37 L HN 0.377 8.683 8.230 0.126 0.000 0.422 38 E N 5.854 126.163 120.200 0.182 0.000 2.331 38 E HA 0.272 4.932 4.350 0.169 -0.208 0.272 38 E C -1.029 175.748 176.600 0.295 0.000 1.036 38 E CA -1.399 55.109 56.400 0.181 0.000 0.864 38 E CB 0.616 30.369 29.700 0.088 0.000 1.035 38 E HN 0.225 8.669 8.360 0.139 0.000 0.408 39 F N -1.037 118.946 119.950 0.055 0.000 2.643 39 F HA 0.331 4.879 4.527 0.035 0.000 0.314 39 F C -2.350 173.473 175.800 0.037 0.000 1.096 39 F CA -2.414 55.611 58.000 0.041 0.000 0.953 39 F CB 2.152 41.174 39.000 0.036 0.000 1.345 39 F HN 0.303 8.611 8.300 0.014 0.000 0.468 40 I N 0.293 120.899 120.570 0.060 0.000 2.474 40 I HA 0.403 4.703 4.170 -0.140 -0.215 0.287 40 I C 0.870 176.937 176.117 -0.083 0.000 1.048 40 I CA -1.963 59.302 61.300 -0.057 0.000 1.383 40 I CB 0.248 38.259 38.000 0.019 0.000 1.412 40 I HN 0.508 8.861 8.210 0.238 0.000 0.531 41 I N 7.744 128.202 120.570 -0.186 0.000 3.022 41 I HA -0.362 3.713 4.170 -0.158 0.000 0.290 41 I C 0.878 177.001 176.117 0.009 0.000 1.212 41 I CA 1.684 62.908 61.300 -0.127 0.000 1.377 41 I CB -2.464 35.429 38.000 -0.178 0.000 1.417 41 I HN 0.266 8.352 8.210 -0.206 0.000 0.540 42 G N 8.233 117.104 108.800 0.118 0.000 2.352 42 G HA2 -0.230 3.780 3.960 0.083 0.000 0.204 42 G HA3 -0.230 3.765 3.960 0.058 0.000 0.204 42 G C 0.521 175.504 174.900 0.138 0.000 1.004 42 G CA -0.084 45.078 45.100 0.104 0.000 0.648 42 G HN 0.370 8.790 8.290 0.217 0.000 0.491 43 T N 6.631 121.322 114.554 0.229 0.000 3.945 43 T HA -0.018 4.373 4.350 0.068 0.000 0.306 43 T C -0.815 173.896 174.700 0.019 0.000 1.475 43 T CA 0.337 62.530 62.100 0.156 0.000 1.177 43 T CB -1.553 67.426 68.868 0.185 0.000 1.272 43 T HN -0.010 8.409 8.240 0.298 0.000 0.930 44 N N 7.313 125.972 118.700 -0.069 0.000 2.971 44 N HA -0.046 4.400 4.740 -0.491 0.000 0.294 44 N C 0.135 175.499 175.510 -0.245 0.000 1.210 44 N CA 0.172 53.076 53.050 -0.243 0.000 1.157 44 N CB -1.147 37.254 38.487 -0.142 0.000 1.450 44 N HN -0.322 8.010 8.380 -0.004 0.046 0.527 45 Q N -0.767 118.865 119.800 -0.280 0.000 2.436 45 Q HA -0.107 4.138 4.340 -0.158 0.000 0.209 45 Q C 0.448 176.305 176.000 -0.237 0.000 0.965 45 Q CA 0.912 56.591 55.803 -0.207 0.000 0.910 45 Q CB 0.038 28.687 28.738 -0.147 0.000 0.980 45 Q HN -0.307 7.694 8.270 -0.359 0.054 0.491 46 I N -4.073 116.304 120.570 -0.322 0.000 3.194 46 I HA -0.044 3.934 4.170 -0.321 0.000 0.283 46 I C 0.201 176.124 176.117 -0.324 0.000 1.199 46 I CA -0.782 60.310 61.300 -0.347 0.000 1.328 46 I CB 0.448 38.191 38.000 -0.427 0.000 1.404 46 I HN -0.725 7.178 8.210 -0.397 0.069 0.618 47 I N -5.121 115.223 120.570 -0.377 0.000 2.872 47 I HA -0.049 3.930 4.170 -0.318 0.000 0.291 47 I C 0.816 176.740 176.117 -0.322 0.000 1.216 47 I CA -0.174 60.904 61.300 -0.370 0.000 1.424 47 I CB 0.461 38.172 38.000 -0.481 0.000 1.351 47 I HN -0.168 7.782 8.210 -0.432 0.000 0.592 48 A N 6.298 128.966 122.820 -0.254 0.000 1.972 48 A HA -0.255 3.956 4.320 -0.181 0.000 0.219 48 A C 1.585 179.056 177.584 -0.189 0.000 1.169 48 A CA 2.585 54.506 52.037 -0.194 0.000 0.635 48 A CB 0.040 18.950 19.000 -0.151 0.000 0.810 48 A HN 0.594 8.598 8.150 -0.244 0.000 0.446 49 G N -2.632 106.037 108.800 -0.219 0.000 2.422 49 G HA2 -0.251 3.631 3.960 -0.130 0.000 0.218 49 G HA3 -0.251 3.587 3.960 -0.205 0.000 0.218 49 G C 0.649 175.417 174.900 -0.220 0.000 1.146 49 G CA 1.541 46.525 45.100 -0.192 0.000 0.769 49 G HN 0.282 8.422 8.290 -0.250 0.000 0.547 50 L N 0.612 121.633 121.223 -0.335 0.000 2.270 50 L HA -0.087 4.026 4.340 -0.379 0.000 0.210 50 L C 0.864 177.534 176.870 -0.333 0.000 1.104 50 L CA 1.286 55.882 54.840 -0.407 0.000 0.804 50 L CB -0.009 41.716 42.059 -0.556 0.000 0.937 50 L HN -0.703 7.294 8.230 -0.388 0.000 0.450 51 E N 0.554 120.599 120.200 -0.258 0.000 2.085 51 E HA -0.440 3.800 4.350 -0.183 0.000 0.194 51 E C 2.044 178.584 176.600 -0.100 0.000 0.994 51 E CA 3.525 59.819 56.400 -0.176 0.000 0.801 51 E CB -0.175 29.430 29.700 -0.159 0.000 0.743 51 E HN 0.026 8.221 8.360 -0.275 0.000 0.453 52 K N -2.721 117.626 120.400 -0.087 0.000 2.432 52 K HA -0.149 4.161 4.320 -0.018 0.000 0.196 52 K C 0.857 177.460 176.600 0.006 0.000 1.038 52 K CA 1.632 57.899 56.287 -0.033 0.000 0.986 52 K CB -0.326 32.156 32.500 -0.031 0.000 0.782 52 K HN -0.633 7.548 8.250 -0.115 0.000 0.485 53 A N -0.423 122.390 122.820 -0.011 0.000 1.887 53 A HA -0.126 4.283 4.320 0.149 0.000 0.212 53 A C 1.328 179.045 177.584 0.221 0.000 1.198 53 A CA 2.533 54.633 52.037 0.104 0.000 0.628 53 A CB 0.451 19.494 19.000 0.071 0.000 0.847 53 A HN -0.674 7.246 8.150 -0.092 0.175 0.449 54 V N -0.782 119.174 119.914 0.071 0.000 2.469 54 V HA -0.424 4.023 4.120 0.544 0.000 0.251 54 V C 0.666 176.897 176.094 0.229 0.000 1.064 54 V CA 2.855 65.287 62.300 0.219 0.000 1.066 54 V CB 0.336 32.199 31.823 0.066 0.000 0.667 54 V HN 0.015 8.123 8.190 -0.136 0.000 0.461 55 L N -7.174 114.133 121.223 0.141 0.000 2.275 55 L HA -0.088 4.325 4.340 0.123 0.000 0.215 55 L C 1.028 177.966 176.870 0.114 0.000 1.119 55 L CA 1.901 56.809 54.840 0.115 0.000 0.790 55 L CB -0.566 41.535 42.059 0.070 0.000 0.919 55 L HN -0.759 7.509 8.230 0.094 0.019 0.443 56 K N -3.492 116.989 120.400 0.136 0.000 2.334 56 K HA -0.027 4.346 4.320 0.088 0.000 0.195 56 K C 0.227 176.898 176.600 0.119 0.000 1.045 56 K CA 0.171 56.527 56.287 0.116 0.000 1.004 56 K CB 0.858 33.423 32.500 0.109 0.000 0.837 56 K HN -0.271 7.914 8.250 0.165 0.164 0.510 57 A N -0.136 122.786 122.820 0.170 0.000 2.409 57 A HA -0.115 4.222 4.320 0.028 0.000 0.267 57 A C -0.852 176.773 177.584 0.070 0.000 1.127 57 A CA 0.309 52.401 52.037 0.091 0.000 0.795 57 A CB 0.423 19.474 19.000 0.085 0.000 1.061 57 A HN -0.763 7.540 8.150 0.255 0.000 0.502 58 Q N 3.345 123.155 119.800 0.016 0.000 2.317 58 Q HA 0.159 4.527 4.340 0.047 0.000 0.229 58 Q C 0.581 176.556 176.000 -0.043 0.000 0.984 58 Q CA -0.961 54.846 55.803 0.008 0.000 0.911 58 Q CB 1.520 30.256 28.738 -0.002 0.000 1.217 58 Q HN 0.335 8.600 8.270 -0.008 0.000 0.501 59 I N 1.107 121.640 120.570 -0.062 0.000 2.826 59 I HA -0.649 3.601 4.170 -0.149 -0.169 0.295 59 I C 1.175 177.200 176.117 -0.152 0.000 1.213 59 I CA 1.721 62.934 61.300 -0.145 0.000 1.436 59 I CB 0.092 37.945 38.000 -0.244 0.000 1.348 59 I HN 0.009 8.202 8.210 -0.029 0.000 0.570 60 G N 7.446 116.128 108.800 -0.196 0.000 2.155 60 G HA2 -0.469 3.341 3.960 -0.250 0.000 0.257 60 G HA3 -0.469 3.397 3.960 -0.156 0.000 0.257 60 G C -1.728 173.047 174.900 -0.209 0.000 0.983 60 G CA -0.061 44.916 45.100 -0.205 0.000 0.676 60 G HN 0.727 8.888 8.290 -0.216 0.000 0.528 61 E N 0.201 120.269 120.200 -0.220 0.000 2.182 61 E HA 0.221 4.522 4.350 -0.082 0.000 0.258 61 E C -0.596 175.877 176.600 -0.212 0.000 0.879 61 E CA -2.714 53.596 56.400 -0.150 0.000 0.754 61 E CB 1.632 31.283 29.700 -0.082 0.000 1.162 61 E HN -0.764 7.411 8.360 -0.220 0.053 0.419 62 W N 5.529 126.749 121.300 -0.133 0.000 2.231 62 W HA -0.086 4.586 4.660 -0.219 -0.143 0.341 62 W C 0.459 176.848 176.519 -0.218 0.000 1.298 62 W CA 0.965 58.208 57.345 -0.171 0.000 1.266 62 W CB 0.775 30.180 29.460 -0.090 0.000 1.172 62 W HN 0.468 8.707 8.180 0.098 0.000 0.568 63 E N 3.932 124.098 120.200 -0.056 0.000 2.331 63 E HA 0.317 4.678 4.350 0.019 0.000 0.275 63 E C -2.574 174.080 176.600 0.091 0.000 0.895 63 E CA -1.195 55.149 56.400 -0.094 0.000 0.753 63 E CB 4.380 33.879 29.700 -0.335 0.000 1.216 63 E HN 0.580 8.880 8.360 -0.099 0.000 0.434 64 E N 6.169 126.470 120.200 0.167 0.000 2.220 64 E HA 0.346 4.877 4.350 0.301 0.000 0.256 64 E C -1.030 175.708 176.600 0.229 0.000 0.881 64 E CA -1.287 55.245 56.400 0.219 0.000 0.766 64 E CB 2.019 31.798 29.700 0.131 0.000 1.187 64 E HN 0.319 8.755 8.360 0.127 0.000 0.419 65 V N 3.691 123.786 119.914 0.301 0.000 2.313 65 V HA 0.457 4.688 4.120 0.184 0.000 0.278 65 V C -1.197 175.027 176.094 0.218 0.000 1.017 65 V CA -1.700 60.742 62.300 0.237 0.000 0.823 65 V CB 0.760 32.722 31.823 0.232 0.000 1.010 65 V HN 0.650 9.076 8.190 0.393 0.000 0.443 66 V N 7.400 127.411 119.914 0.161 0.000 2.521 66 V HA -0.008 4.409 4.120 0.182 -0.188 0.286 66 V C 0.112 176.284 176.094 0.129 0.000 1.034 66 V CA 0.505 62.894 62.300 0.148 0.000 1.045 66 V CB -0.274 31.613 31.823 0.105 0.000 0.974 66 V HN 0.268 8.540 8.190 0.136 0.000 0.480 67 I N 5.709 126.373 120.570 0.158 0.000 2.509 67 I HA 0.214 4.420 4.170 0.061 0.000 0.293 67 I C -1.029 175.156 176.117 0.113 0.000 1.020 67 I CA -1.959 59.403 61.300 0.104 0.000 1.088 67 I CB 3.681 41.709 38.000 0.048 0.000 1.267 67 I HN 0.849 9.190 8.210 0.219 0.000 0.430 68 A N 5.431 128.295 122.820 0.073 0.000 2.346 68 A HA 0.205 4.573 4.320 0.080 0.000 0.252 68 A C -0.334 177.305 177.584 0.091 0.000 1.089 68 A CA -1.582 50.500 52.037 0.074 0.000 0.797 68 A CB -0.824 18.207 19.000 0.051 0.000 1.047 68 A HN 0.512 8.691 8.150 0.048 0.000 0.494 69 P HA -0.277 4.235 4.420 0.153 0.000 0.217 69 P C 0.701 178.070 177.300 0.114 0.000 1.151 69 P CA 2.177 65.351 63.100 0.123 0.000 0.828 69 P CB 0.274 32.043 31.700 0.115 0.000 0.788 70 E N -2.538 117.709 120.200 0.079 0.000 2.409 70 E HA -0.182 4.204 4.350 0.061 0.000 0.198 70 E C 0.655 177.268 176.600 0.022 0.000 1.024 70 E CA 1.950 58.380 56.400 0.051 0.000 0.861 70 E CB -1.563 28.157 29.700 0.034 0.000 0.788 70 E HN 0.530 8.933 8.360 0.072 0.000 0.521 71 E N -1.998 118.213 120.200 0.018 0.000 2.481 71 E HA 0.086 4.411 4.350 -0.043 0.000 0.198 71 E C -0.840 175.725 176.600 -0.058 0.000 1.027 71 E CA -0.312 56.073 56.400 -0.026 0.000 0.900 71 E CB 0.479 30.164 29.700 -0.025 0.000 0.993 71 E HN -0.514 7.685 8.360 0.043 0.187 0.482 72 A N -0.754 122.071 122.820 0.007 0.000 2.068 72 A HA 0.249 4.489 4.320 -0.133 0.000 0.206 72 A C 0.570 178.172 177.584 0.031 0.000 1.822 72 A CA 1.348 53.404 52.037 0.031 0.000 0.899 72 A CB 0.852 19.985 19.000 0.222 0.000 1.251 72 A HN -0.594 7.432 8.150 0.064 0.163 0.599 73 Y N -4.493 115.818 120.300 0.019 0.000 2.441 73 Y HA 0.041 4.594 4.550 0.005 0.000 0.266 73 Y C 0.457 176.372 175.900 0.025 0.000 1.093 73 Y CA 0.062 58.177 58.100 0.025 0.000 1.246 73 Y CB 3.196 41.690 38.460 0.055 0.000 1.262 73 Y HN -0.616 7.847 8.280 0.305 0.000 0.518 74 G N 0.217 109.116 108.800 0.165 0.000 2.225 74 G HA2 -0.379 3.641 3.960 0.100 0.000 0.267 74 G HA3 -0.379 3.617 3.960 0.060 0.000 0.267 74 G C 0.429 175.398 174.900 0.115 0.000 1.024 74 G CA 0.985 46.148 45.100 0.105 0.000 0.784 74 G HN -0.027 8.369 8.290 0.176 0.000 0.507 75 V N -1.099 118.908 119.914 0.155 0.000 2.343 75 V HA -0.293 3.879 4.120 0.086 0.000 0.247 75 V C 0.565 176.737 176.094 0.129 0.000 1.051 75 V CA 1.875 64.251 62.300 0.125 0.000 1.036 75 V CB -0.389 31.512 31.823 0.131 0.000 0.654 75 V HN 0.077 8.345 8.190 0.193 0.037 0.451 76 Y N 1.420 121.761 120.300 0.068 0.000 2.535 76 Y HA 0.153 4.745 4.550 0.070 0.000 0.341 76 Y C -1.597 174.344 175.900 0.068 0.000 1.041 76 Y CA -2.389 55.757 58.100 0.078 0.000 1.307 76 Y CB -0.614 37.905 38.460 0.099 0.000 1.095 76 Y HN -0.336 8.102 8.280 0.263 0.000 0.534 77 E N 5.365 125.728 120.200 0.271 0.000 2.425 77 E HA -0.002 4.394 4.350 0.076 0.000 0.258 77 E C -0.276 176.336 176.600 0.019 0.000 1.151 77 E CA 0.197 56.647 56.400 0.083 0.000 0.958 77 E CB 0.800 30.481 29.700 -0.032 0.000 0.968 77 E HN 0.378 8.876 8.360 0.230 0.000 0.451 78 S N -1.516 114.161 115.700 -0.038 0.000 2.562 78 S HA 0.109 4.715 4.470 0.227 0.000 0.246 78 S C -1.001 173.549 174.600 -0.084 0.000 1.056 78 S CA -0.563 57.659 58.200 0.037 0.000 1.042 78 S CB 0.315 63.577 63.200 0.105 0.000 0.822 78 S HN 0.304 8.600 8.310 -0.023 0.000 0.465 79 S N 1.285 116.726 115.700 -0.431 0.000 2.669 79 S HA 0.241 4.718 4.470 -0.111 -0.074 0.315 79 S C -1.605 172.657 174.600 -0.564 0.000 1.106 79 S CA -0.471 57.535 58.200 -0.323 0.000 1.107 79 S CB 0.792 63.874 63.200 -0.198 0.000 0.990 79 S HN -0.467 7.388 8.310 -0.632 0.076 0.471 80 Y N 5.096 125.428 120.300 0.053 0.000 2.457 80 Y HA 0.132 4.698 4.550 0.025 0.000 0.343 80 Y C -1.549 174.376 175.900 0.043 0.000 0.994 80 Y CA -1.524 56.597 58.100 0.035 0.000 1.031 80 Y CB 3.278 41.737 38.460 -0.001 0.000 1.246 80 Y HN 0.408 8.804 8.280 0.144 -0.029 0.449 81 L N 1.294 122.618 121.223 0.169 0.000 2.395 81 L HA 0.143 4.694 4.340 0.103 -0.149 0.269 81 L C -0.029 176.932 176.870 0.151 0.000 1.133 81 L CA 0.322 55.235 54.840 0.122 0.000 0.812 81 L CB 0.604 42.706 42.059 0.071 0.000 1.125 81 L HN 0.296 8.623 8.230 0.161 0.000 0.452 82 Q N 2.373 122.283 119.800 0.183 0.000 2.304 82 Q HA 0.223 4.642 4.340 0.132 0.000 0.270 82 Q C -1.830 174.277 176.000 0.179 0.000 1.035 82 Q CA -1.250 54.673 55.803 0.200 0.000 0.781 82 Q CB 3.938 32.882 28.738 0.342 0.000 1.261 82 Q HN 0.299 8.675 8.270 0.175 0.000 0.444 83 E N 7.370 127.644 120.200 0.123 0.000 2.265 83 E HA 0.035 4.601 4.350 0.132 -0.137 0.272 83 E C -1.027 175.684 176.600 0.185 0.000 1.067 83 E CA 0.354 56.825 56.400 0.119 0.000 0.900 83 E CB 0.332 30.045 29.700 0.022 0.000 1.017 83 E HN 0.380 8.794 8.360 0.090 0.000 0.431 84 V N 7.081 127.156 119.914 0.268 0.000 2.540 84 V HA 0.469 4.740 4.120 0.250 0.000 0.302 84 V C -2.278 174.039 176.094 0.372 0.000 1.035 84 V CA -3.728 58.762 62.300 0.316 0.000 0.873 84 V CB 3.258 35.327 31.823 0.410 0.000 0.992 84 V HN 0.848 9.197 8.190 0.266 0.000 0.428 85 P HA 0.300 4.722 4.420 0.003 0.000 0.275 85 P C 0.644 178.044 177.300 0.166 0.000 1.227 85 P CA -0.646 62.532 63.100 0.131 0.000 0.781 85 P CB 0.917 32.650 31.700 0.054 0.000 0.906 86 R N 1.049 121.603 120.500 0.089 0.000 2.293 86 R HA -0.341 4.260 4.340 0.436 0.000 0.219 86 R C 2.295 178.681 176.300 0.144 0.000 1.091 86 R CA 1.502 57.721 56.100 0.200 0.000 1.004 86 R CB -0.876 29.479 30.300 0.092 0.000 0.865 86 R HN -0.224 7.984 8.270 -0.103 0.000 0.469 87 D N -0.372 120.052 120.400 0.041 0.000 2.182 87 D HA -0.244 4.401 4.640 0.008 0.000 0.201 87 D C 1.914 178.183 176.300 -0.052 0.000 0.986 87 D CA 3.139 57.139 54.000 -0.000 0.000 0.847 87 D CB -0.219 40.570 40.800 -0.018 0.000 0.942 87 D HN 0.352 8.673 8.370 0.006 0.053 0.467 88 Q N -2.753 116.962 119.800 -0.141 0.000 2.436 88 Q HA -0.167 3.985 4.340 -0.314 0.000 0.209 88 Q C 1.099 176.712 176.000 -0.645 0.000 0.965 88 Q CA 1.487 57.016 55.803 -0.458 0.000 0.910 88 Q CB 0.504 28.807 28.738 -0.725 0.000 0.980 88 Q HN -0.341 7.872 8.270 -0.054 0.025 0.491 89 F N -5.238 114.733 119.950 0.035 0.000 2.817 89 F HA 0.322 4.873 4.527 0.040 0.000 0.319 89 F C 0.053 175.869 175.800 0.027 0.000 1.136 89 F CA -1.264 56.758 58.000 0.036 0.000 1.177 89 F CB 1.832 40.857 39.000 0.042 0.000 1.088 89 F HN -0.326 7.832 8.300 0.087 0.194 0.520 90 E N 1.790 122.068 120.200 0.129 0.000 2.331 90 E HA -0.269 4.140 4.350 0.099 0.000 0.199 90 E C 0.888 177.534 176.600 0.077 0.000 1.008 90 E CA 2.614 59.067 56.400 0.088 0.000 0.843 90 E CB -0.542 29.184 29.700 0.044 0.000 0.761 90 E HN -0.500 7.902 8.360 0.069 0.000 0.507 91 G N -1.538 107.311 108.800 0.081 0.000 3.377 91 G HA2 0.126 4.118 3.960 0.054 0.000 0.257 91 G HA3 0.126 4.116 3.960 0.051 0.000 0.257 91 G C -1.026 173.922 174.900 0.080 0.000 1.038 91 G CA -0.473 44.667 45.100 0.066 0.000 0.809 91 G HN -0.025 8.265 8.290 0.091 0.055 0.526 92 I N -1.929 118.712 120.570 0.119 0.000 2.497 92 I HA 0.348 4.568 4.170 0.083 0.000 0.284 92 I C -1.495 174.679 176.117 0.094 0.000 1.060 92 I CA -0.795 60.578 61.300 0.121 0.000 1.071 92 I CB 1.830 39.936 38.000 0.176 0.000 1.216 92 I HN -0.634 7.560 8.210 0.151 0.106 0.442 93 E N 7.021 127.240 120.200 0.032 0.000 2.404 93 E HA -0.104 4.240 4.350 -0.010 0.000 0.261 93 E C -1.631 174.893 176.600 -0.127 0.000 1.074 93 E CA -0.268 56.115 56.400 -0.029 0.000 0.917 93 E CB 0.536 30.219 29.700 -0.028 0.000 0.965 93 E HN 0.096 8.476 8.360 0.033 0.000 0.433 94 L N 1.009 122.077 121.223 -0.258 0.000 2.327 94 L HA 0.292 4.390 4.340 -0.403 0.000 0.258 94 L C -0.732 175.590 176.870 -0.914 0.000 1.024 94 L CA -1.211 53.334 54.840 -0.491 0.000 0.825 94 L CB 2.040 43.801 42.059 -0.497 0.000 1.386 94 L HN -0.139 7.967 8.230 -0.207 0.000 0.417 95 E N -1.171 118.420 120.200 -1.015 0.000 2.423 95 E HA 0.122 3.124 4.350 -2.246 0.000 0.280 95 E C -1.829 174.396 176.600 -0.625 0.000 1.030 95 E CA -1.422 54.285 56.400 -1.155 0.000 0.812 95 E CB 3.518 32.919 29.700 -0.498 0.000 1.313 95 E HN 0.085 8.021 8.360 -0.707 0.000 0.456 96 K N 0.942 121.239 120.400 -0.172 0.000 2.416 96 K HA -0.380 4.069 4.320 0.015 -0.120 0.283 96 K C 0.949 177.510 176.600 -0.066 0.000 1.037 96 K CA 1.649 57.946 56.287 0.017 0.000 0.995 96 K CB -0.234 32.354 32.500 0.147 0.000 0.938 96 K HN 0.370 8.614 8.250 -0.010 0.000 0.475 97 G N 4.395 113.146 108.800 -0.083 0.000 2.136 97 G HA2 -0.392 3.517 3.960 -0.085 0.000 0.242 97 G HA3 -0.392 3.530 3.960 -0.063 0.000 0.242 97 G C -0.922 173.910 174.900 -0.113 0.000 0.989 97 G CA 0.055 45.103 45.100 -0.086 0.000 0.682 97 G HN 0.600 8.843 8.290 -0.079 0.000 0.522 98 M N -1.736 117.771 119.600 -0.155 0.000 2.409 98 M HA 0.369 4.770 4.480 -0.132 0.000 0.329 98 M C -0.637 175.544 176.300 -0.198 0.000 1.180 98 M CA -1.183 54.018 55.300 -0.165 0.000 1.053 98 M CB 1.717 34.206 32.600 -0.185 0.000 1.586 98 M HN -0.937 7.246 8.290 -0.178 0.000 0.461 99 S N 2.595 118.171 115.700 -0.207 0.000 2.429 99 S HA 0.272 4.745 4.470 -0.318 -0.194 0.292 99 S C -0.328 173.993 174.600 -0.466 0.000 1.183 99 S CA 0.014 58.021 58.200 -0.323 0.000 1.088 99 S CB -0.338 62.689 63.200 -0.288 0.000 1.018 99 S HN 0.092 8.306 8.310 -0.160 0.000 0.511 100 V N 4.144 123.772 119.914 -0.476 0.000 2.975 100 V HA 0.229 4.171 4.120 -0.297 0.000 0.318 100 V C -2.214 173.551 176.094 -0.549 0.000 1.077 100 V CA -1.614 60.455 62.300 -0.385 0.000 1.000 100 V CB 2.566 34.286 31.823 -0.173 0.000 1.066 100 V HN 0.248 8.193 8.190 -0.408 0.000 0.452 101 F N 1.546 121.571 119.950 0.125 0.000 2.561 101 F HA 0.916 5.696 4.527 0.128 -0.176 0.321 101 F C 0.003 175.912 175.800 0.181 0.000 1.065 101 F CA -1.747 56.333 58.000 0.133 0.000 0.934 101 F CB 3.975 43.028 39.000 0.088 0.000 1.215 101 F HN 0.034 8.474 8.300 0.234 0.000 0.471 102 G N 0.911 109.918 108.800 0.344 0.000 2.704 102 G HA2 0.232 4.297 3.960 0.176 0.000 0.279 102 G HA3 0.232 4.335 3.960 0.239 0.000 0.279 102 G C -2.497 172.485 174.900 0.137 0.000 1.510 102 G CA -0.119 45.113 45.100 0.221 0.000 1.144 102 G HN 0.315 8.826 8.290 0.367 0.000 0.564 103 Q N 6.409 126.256 119.800 0.078 0.000 2.286 103 Q HA -0.033 4.509 4.340 0.052 -0.171 0.265 103 Q C 0.228 176.236 176.000 0.014 0.000 1.080 103 Q CA 0.327 56.154 55.803 0.040 0.000 0.906 103 Q CB 0.314 29.062 28.738 0.017 0.000 1.227 103 Q HN 0.272 8.581 8.270 0.065 0.000 0.409 104 T N 7.352 121.916 114.554 0.015 0.000 2.882 104 T HA 0.044 4.385 4.350 -0.015 0.000 0.287 104 T C 1.006 175.701 174.700 -0.008 0.000 1.014 104 T CA -0.464 61.634 62.100 -0.004 0.000 1.049 104 T CB 1.105 69.970 68.868 -0.005 0.000 1.001 104 T HN 0.413 8.566 8.240 0.028 0.104 0.525 105 E N 5.177 125.368 120.200 -0.015 0.000 2.333 105 E HA -0.226 4.115 4.350 -0.014 0.000 0.198 105 E C 0.019 176.613 176.600 -0.011 0.000 1.007 105 E CA 1.929 58.320 56.400 -0.014 0.000 0.845 105 E CB -0.016 29.674 29.700 -0.017 0.000 0.766 105 E HN 0.276 8.624 8.360 -0.020 0.000 0.507 106 D N -1.793 118.601 120.400 -0.010 0.000 2.346 106 D HA -0.023 4.612 4.640 -0.009 0.000 0.248 106 D C -0.645 175.653 176.300 -0.003 0.000 1.173 106 D CA -0.213 53.782 54.000 -0.007 0.000 0.878 106 D CB -0.368 40.427 40.800 -0.008 0.000 0.919 106 D HN -0.754 7.561 8.370 -0.011 0.049 0.513 107 N N -2.063 116.635 118.700 -0.004 0.000 2.725 107 N HA -0.376 4.362 4.740 -0.004 0.000 0.251 107 N C -1.196 174.315 175.510 0.002 0.000 1.031 107 N CA 1.585 54.633 53.050 -0.003 0.000 0.720 107 N CB -1.706 36.778 38.487 -0.004 0.000 0.930 107 N HN -0.158 8.081 8.380 -0.006 0.138 0.543 108 Q N -3.012 116.793 119.800 0.008 0.000 2.615 108 Q HA 0.365 4.713 4.340 0.014 0.000 0.298 108 Q C -2.019 174.000 176.000 0.033 0.000 1.023 108 Q CA -1.720 54.094 55.803 0.018 0.000 0.768 108 Q CB 5.355 34.106 28.738 0.022 0.000 1.500 108 Q HN -0.756 7.518 8.270 0.007 0.000 0.441 109 T N 1.175 115.761 114.554 0.055 0.000 3.066 109 T HA 0.417 5.029 4.350 0.100 -0.202 0.318 109 T C -0.602 174.193 174.700 0.159 0.000 0.979 109 T CA -0.896 61.263 62.100 0.099 0.000 1.025 109 T CB 1.357 70.268 68.868 0.072 0.000 1.002 109 T HN -0.004 8.267 8.240 0.052 0.000 0.453 110 I N 5.611 126.288 120.570 0.178 0.000 3.079 110 I HA 0.317 4.595 4.170 0.180 0.000 0.295 110 I C -1.902 174.388 176.117 0.288 0.000 1.094 110 I CA -1.780 59.645 61.300 0.209 0.000 1.295 110 I CB 1.645 39.758 38.000 0.188 0.000 1.443 110 I HN 0.250 8.554 8.210 0.156 0.000 0.607 111 Q N -0.516 119.412 119.800 0.212 0.000 2.356 111 Q HA 0.899 5.376 4.340 -0.057 -0.171 0.270 111 Q C -1.537 174.444 176.000 -0.030 0.000 1.058 111 Q CA -1.528 54.302 55.803 0.046 0.000 0.802 111 Q CB 3.081 31.860 28.738 0.069 0.000 1.303 111 Q HN 0.028 8.408 8.270 0.184 0.000 0.444 112 A N 2.448 125.160 122.820 -0.180 0.000 2.568 112 A HA 0.445 4.662 4.320 -0.171 0.000 0.291 112 A C -3.029 174.381 177.584 -0.289 0.000 1.159 112 A CA -0.584 51.311 52.037 -0.237 0.000 0.679 112 A CB 3.747 22.497 19.000 -0.417 0.000 1.285 112 A HN 0.932 8.897 8.150 -0.309 0.000 0.428 113 I N -1.178 119.219 120.570 -0.288 0.000 2.466 113 I HA 0.617 4.870 4.170 -0.234 -0.223 0.289 113 I C -0.596 175.385 176.117 -0.226 0.000 1.026 113 I CA -1.420 59.742 61.300 -0.230 0.000 1.078 113 I CB 3.108 41.009 38.000 -0.165 0.000 1.249 113 I HN -0.201 7.812 8.210 -0.327 0.000 0.429 114 I N 8.030 128.476 120.570 -0.206 0.000 2.533 114 I HA -0.150 3.921 4.170 -0.166 0.000 0.284 114 I C 0.116 176.178 176.117 -0.091 0.000 1.109 114 I CA 1.622 62.823 61.300 -0.164 0.000 1.412 114 I CB -0.345 37.533 38.000 -0.203 0.000 1.396 114 I HN 0.015 8.096 8.210 -0.216 0.000 0.543 115 K N 6.713 127.083 120.400 -0.049 0.000 2.244 115 K HA 0.106 4.413 4.320 -0.021 0.000 0.200 115 K C -0.280 176.342 176.600 0.037 0.000 1.052 115 K CA -0.044 56.235 56.287 -0.013 0.000 0.980 115 K CB 0.881 33.370 32.500 -0.019 0.000 0.838 115 K HN 0.679 8.897 8.250 -0.052 0.000 0.481 116 D N -3.327 117.114 120.400 0.068 0.000 2.736 116 D HA 0.211 4.938 4.640 0.146 0.000 0.223 116 D C -2.501 173.909 176.300 0.184 0.000 1.231 116 D CA -0.602 53.462 54.000 0.107 0.000 0.818 116 D CB 4.287 45.106 40.800 0.032 0.000 1.587 116 D HN -0.520 7.879 8.370 0.049 0.000 0.463 117 F N -0.166 119.757 119.950 -0.046 0.000 2.581 117 F HA 0.557 5.058 4.527 -0.043 0.000 0.311 117 F C -2.417 173.369 175.800 -0.022 0.000 1.113 117 F CA -2.027 55.943 58.000 -0.050 0.000 0.935 117 F CB 3.090 42.033 39.000 -0.096 0.000 1.232 117 F HN 0.002 8.294 8.300 -0.014 0.000 0.445 118 S N 2.088 117.747 115.700 -0.068 0.000 2.661 118 S HA 0.381 4.698 4.470 -0.255 0.000 0.285 118 S C -0.110 174.495 174.600 0.009 0.000 1.138 118 S CA -1.936 56.198 58.200 -0.110 0.000 0.855 118 S CB 1.850 65.012 63.200 -0.063 0.000 1.136 118 S HN 0.202 8.558 8.310 0.076 0.000 0.484 119 A N 3.063 125.881 122.820 -0.004 0.000 2.066 119 A HA -0.035 4.315 4.320 0.049 0.000 0.218 119 A C 0.534 178.122 177.584 0.006 0.000 1.157 119 A CA 2.405 54.454 52.037 0.021 0.000 0.670 119 A CB -0.340 18.665 19.000 0.010 0.000 0.804 119 A HN 0.631 8.758 8.150 -0.039 0.000 0.453 120 T N -2.183 112.374 114.554 0.004 0.000 2.755 120 T HA -0.084 4.218 4.350 -0.080 0.000 0.251 120 T C -0.060 174.523 174.700 -0.195 0.000 1.044 120 T CA 1.991 64.068 62.100 -0.038 0.000 1.154 120 T CB 0.643 69.564 68.868 0.088 0.000 0.866 120 T HN -0.125 8.089 8.240 0.020 0.038 0.416 121 H N -1.519 117.586 119.070 0.059 0.000 2.949 121 H HA 0.392 5.016 4.556 0.113 0.000 0.356 121 H C -1.868 173.511 175.328 0.084 0.000 1.212 121 H CA -0.231 55.867 56.048 0.083 0.000 1.136 121 H CB 4.029 33.832 29.762 0.067 0.000 1.869 121 H HN -0.609 7.771 8.280 0.166 0.000 0.556 122 V N -1.447 118.614 119.914 0.245 0.000 2.876 122 V HA 0.381 4.585 4.120 0.140 0.000 0.312 122 V C -2.692 173.494 176.094 0.153 0.000 1.085 122 V CA -2.033 60.360 62.300 0.155 0.000 0.945 122 V CB 3.937 35.788 31.823 0.048 0.000 1.017 122 V HN 0.719 9.096 8.190 0.313 0.000 0.428 123 M N 6.484 126.145 119.600 0.100 0.000 2.046 123 M HA 0.507 5.251 4.480 0.112 -0.196 0.309 123 M C -1.560 174.761 176.300 0.036 0.000 0.935 123 M CA -2.485 52.864 55.300 0.083 0.000 0.915 123 M CB 0.364 33.000 32.600 0.060 0.000 1.474 123 M HN 0.820 9.164 8.290 0.089 0.000 0.415 124 V N 4.663 124.601 119.914 0.041 0.000 2.459 124 V HA 0.218 4.251 4.120 -0.145 0.000 0.295 124 V C -1.437 174.553 176.094 -0.173 0.000 1.029 124 V CA -1.411 60.822 62.300 -0.112 0.000 0.874 124 V CB 1.735 33.471 31.823 -0.146 0.000 0.985 124 V HN 0.511 8.778 8.190 0.128 0.000 0.438 125 D N 5.767 126.022 120.400 -0.243 0.000 2.417 125 D HA 0.051 4.856 4.640 -0.031 -0.184 0.250 125 D C -0.935 175.155 176.300 -0.349 0.000 1.166 125 D CA 0.724 54.619 54.000 -0.176 0.000 0.881 125 D CB 1.225 41.944 40.800 -0.135 0.000 1.164 125 D HN 0.267 8.485 8.370 -0.254 0.000 0.467 126 Y N 3.725 124.091 120.300 0.110 0.000 2.609 126 Y HA 0.188 4.798 4.550 0.101 0.000 0.342 126 Y C -1.399 174.633 175.900 0.220 0.000 1.058 126 Y CA -0.914 57.269 58.100 0.138 0.000 1.055 126 Y CB 4.342 42.889 38.460 0.144 0.000 1.292 126 Y HN 0.587 9.001 8.280 0.224 0.000 0.476 127 N N -0.719 118.220 118.700 0.398 0.000 2.381 127 N HA -0.014 5.172 4.740 0.460 -0.170 0.254 127 N C -1.098 174.659 175.510 0.412 0.000 1.264 127 N CA -0.779 52.499 53.050 0.380 0.000 0.942 127 N CB 1.159 39.784 38.487 0.230 0.000 1.190 127 N HN 0.154 8.774 8.380 0.401 0.000 0.495 128 H N -1.378 117.792 119.070 0.168 0.000 3.038 128 H HA 0.298 4.821 4.556 -0.054 0.000 0.362 128 H C -0.941 174.342 175.328 -0.075 0.000 1.167 128 H CA -1.525 54.483 56.048 -0.066 0.000 1.197 128 H CB 2.838 32.347 29.762 -0.422 0.000 1.840 128 H HN -0.318 8.203 8.280 0.403 0.000 0.540 129 P HA 0.086 4.448 4.420 -0.096 0.000 0.237 129 P C 0.057 177.266 177.300 -0.152 0.000 1.178 129 P CA 1.577 64.580 63.100 -0.161 0.000 0.766 129 P CB 0.481 32.067 31.700 -0.189 0.000 0.876 130 L N -2.281 118.843 121.223 -0.166 0.000 2.376 130 L HA -0.137 4.103 4.340 -0.166 0.000 0.219 130 L C 0.527 177.075 176.870 -0.536 0.000 1.133 130 L CA 0.373 55.080 54.840 -0.222 0.000 0.816 130 L CB -0.555 41.429 42.059 -0.124 0.000 0.933 130 L HN -0.046 8.035 8.230 -0.147 0.061 0.449 131 A N -1.561 121.015 122.820 -0.408 0.000 2.281 131 A HA -0.040 3.641 4.320 -1.066 0.000 0.271 131 A C 0.221 177.648 177.584 -0.262 0.000 1.196 131 A CA -0.152 51.617 52.037 -0.447 0.000 0.807 131 A CB 0.783 19.795 19.000 0.021 0.000 1.138 131 A HN -0.738 7.259 8.150 -0.173 0.049 0.506 132 G N -2.288 106.471 108.800 -0.068 0.000 2.712 132 G HA2 -0.101 3.876 3.960 0.028 0.000 0.258 132 G HA3 -0.101 3.909 3.960 0.084 0.000 0.258 132 G C -1.285 173.628 174.900 0.021 0.000 1.241 132 G CA -0.257 44.859 45.100 0.027 0.000 0.923 132 G HN -0.032 8.258 8.290 -0.001 0.000 0.548 133 K N -3.363 117.060 120.400 0.039 0.000 2.466 133 K HA 0.219 4.560 4.320 0.035 0.000 0.260 133 K C -1.500 175.135 176.600 0.058 0.000 1.011 133 K CA -1.511 54.798 56.287 0.037 0.000 0.871 133 K CB 2.038 34.550 32.500 0.020 0.000 1.404 133 K HN -0.201 8.081 8.250 0.053 0.000 0.450 134 T N -1.739 112.849 114.554 0.057 0.000 2.930 134 T HA -0.098 4.438 4.350 0.090 -0.132 0.306 134 T C -0.770 173.977 174.700 0.079 0.000 1.045 134 T CA 0.074 62.219 62.100 0.074 0.000 1.134 134 T CB 0.870 69.777 68.868 0.065 0.000 0.961 134 T HN -0.179 8.088 8.240 0.045 0.000 0.545 135 L N 2.417 123.711 121.223 0.117 0.000 2.370 135 L HA 0.302 4.678 4.340 0.060 0.000 0.266 135 L C -1.889 175.072 176.870 0.153 0.000 1.002 135 L CA -1.454 53.452 54.840 0.110 0.000 0.818 135 L CB 3.394 45.526 42.059 0.120 0.000 1.325 135 L HN 0.366 8.685 8.230 0.148 0.000 0.418 136 A N 1.553 124.424 122.820 0.086 0.000 2.506 136 A HA 0.286 4.709 4.320 0.172 0.000 0.320 136 A C -1.438 176.202 177.584 0.094 0.000 1.424 136 A CA -1.597 50.508 52.037 0.114 0.000 1.044 136 A CB -0.062 18.977 19.000 0.064 0.000 1.140 136 A HN 0.863 9.028 8.150 0.026 0.000 0.538 137 F N 6.229 126.253 119.950 0.122 0.000 2.494 137 F HA 0.028 4.799 4.527 0.183 -0.134 0.351 137 F C -0.557 175.399 175.800 0.260 0.000 1.205 137 F CA 0.695 58.794 58.000 0.165 0.000 1.125 137 F CB -0.061 38.993 39.000 0.091 0.000 1.268 137 F HN -0.087 8.493 8.300 0.467 0.000 0.593 138 R N 5.144 125.856 120.500 0.353 0.000 2.410 138 R HA 0.550 5.308 4.340 0.445 -0.151 0.288 138 R C -1.503 175.176 176.300 0.631 0.000 1.051 138 R CA -0.327 56.025 56.100 0.420 0.000 1.021 138 R CB 2.384 32.825 30.300 0.236 0.000 1.032 138 R HN 0.469 8.866 8.270 0.212 0.000 0.481 139 F N 1.398 121.583 119.950 0.392 0.000 2.745 139 F HA 1.029 5.924 4.527 0.397 -0.129 0.316 139 F C -3.079 172.864 175.800 0.239 0.000 1.155 139 F CA -2.526 55.687 58.000 0.355 0.000 0.937 139 F CB 3.743 42.922 39.000 0.298 0.000 1.361 139 F HN 0.939 9.542 8.300 0.505 0.000 0.472 140 K N -0.859 119.486 120.400 -0.092 0.000 2.523 140 K HA 0.413 4.366 4.320 -0.613 0.000 0.257 140 K C -1.938 174.583 176.600 -0.132 0.000 0.932 140 K CA -1.330 54.685 56.287 -0.454 0.000 0.812 140 K CB 4.949 36.813 32.500 -1.061 0.000 1.326 140 K HN 0.465 8.856 8.250 0.235 0.000 0.433 141 V N 6.331 126.170 119.914 -0.125 0.000 2.370 141 V HA -0.063 4.120 4.120 0.106 0.000 0.257 141 V C 0.410 176.425 176.094 -0.131 0.000 1.064 141 V CA 0.553 62.847 62.300 -0.009 0.000 0.975 141 V CB -1.008 30.845 31.823 0.050 0.000 1.067 141 V HN 0.756 8.794 8.190 -0.254 0.000 0.485 142 L N 7.823 128.979 121.223 -0.112 0.000 2.083 142 L HA -0.243 3.975 4.340 -0.203 0.000 0.209 142 L C 0.731 177.499 176.870 -0.171 0.000 1.083 142 L CA 1.539 56.290 54.840 -0.149 0.000 0.752 142 L CB 0.008 42.011 42.059 -0.094 0.000 0.899 142 L HN -0.153 8.056 8.230 -0.034 0.000 0.433 143 G N -5.011 103.687 108.800 -0.169 0.000 2.340 143 G HA2 -0.059 3.648 3.960 -0.423 0.000 0.527 143 G HA3 -0.059 3.665 3.960 -0.394 0.000 0.527 143 G C -2.626 172.135 174.900 -0.233 0.000 1.381 143 G CA -0.912 43.991 45.100 -0.328 0.000 1.001 143 G HN -0.698 7.536 8.290 -0.092 0.000 0.626 144 F N -1.601 118.302 119.950 -0.078 0.000 2.397 144 F HA 0.913 5.595 4.527 -0.109 -0.220 0.331 144 F C -0.483 175.276 175.800 -0.068 0.000 1.090 144 F CA -3.891 54.053 58.000 -0.094 0.000 1.065 144 F CB 1.851 40.783 39.000 -0.113 0.000 1.184 144 F HN -0.185 7.261 8.300 -1.424 0.000 0.499 145 R N 0.546 121.131 120.500 0.143 0.000 2.698 145 R HA 0.446 4.847 4.340 0.103 0.000 0.275 145 R C -1.403 174.938 176.300 0.069 0.000 1.001 145 R CA -1.872 54.278 56.100 0.083 0.000 0.896 145 R CB 3.067 33.378 30.300 0.017 0.000 1.218 145 R HN 0.270 8.615 8.270 0.125 0.000 0.462 146 E N 2.505 122.737 120.200 0.054 0.000 2.360 146 E HA -0.060 4.303 4.350 0.021 0.000 0.269 146 E C -0.324 176.287 176.600 0.017 0.000 1.022 146 E CA 0.474 56.891 56.400 0.028 0.000 0.887 146 E CB 0.623 30.337 29.700 0.024 0.000 0.990 146 E HN 0.154 8.548 8.360 0.057 0.000 0.426 147 V N -0.171 119.749 119.914 0.011 0.000 3.102 147 V HA 0.478 4.603 4.120 0.009 0.000 0.312 147 V C -0.831 175.267 176.094 0.007 0.000 1.135 147 V CA -1.418 60.888 62.300 0.009 0.000 1.022 147 V CB 2.284 34.113 31.823 0.010 0.000 1.056 147 V HN 0.026 8.220 8.190 0.008 0.000 0.436 148 S N 1.658 117.363 115.700 0.007 0.000 2.595 148 S HA 0.249 4.722 4.470 0.005 0.000 0.281 148 S C -0.922 173.682 174.600 0.007 0.000 1.117 148 S CA -0.339 57.865 58.200 0.006 0.000 0.873 148 S CB 2.032 65.235 63.200 0.005 0.000 1.108 148 S HN 0.125 8.440 8.310 0.008 0.000 0.477 149 E N 3.130 123.334 120.200 0.006 0.000 2.325 149 E HA 0.061 4.416 4.350 0.008 0.000 0.295 149 E C -0.930 175.674 176.600 0.006 0.000 1.461 149 E CA 0.323 56.727 56.400 0.007 0.000 1.698 149 E CB -0.239 29.465 29.700 0.007 0.000 1.496 149 E HN 0.372 8.735 8.360 0.005 0.000 0.474 150 E N -0.077 120.127 120.200 0.006 0.000 3.863 150 E HA 0.025 4.379 4.350 0.006 0.000 0.197 150 E C -0.243 176.361 176.600 0.006 0.000 1.299 150 E CA 0.425 56.828 56.400 0.006 0.000 1.522 150 E CB 1.041 30.744 29.700 0.005 0.000 1.732 150 E HN -0.091 8.200 8.360 0.007 0.073 0.560 151 E N 0.000 120.204 120.200 0.006 0.000 2.725 151 E HA 0.000 4.354 4.350 0.006 0.000 0.291 151 E CA 0.000 56.404 56.400 0.006 0.000 0.976 151 E CB 0.000 29.703 29.700 0.006 0.000 0.812 151 E HN 0.000 8.364 8.360 0.006 0.000 0.440