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 2kb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDNNGTPEP QVETTSVFRA DLLKEMESST GTAPASTGAE NLPAGSALLV DATA SEQUENCE VKRGPNAGAR FLLDQPTTTA GRHPESDIFL DDVTVSRRHA EFRINEGEFE DATA SEQUENCE VVDVGSLNGT YVNREPRNAQ VMQTGDEIQI GKFRLVFLAG PAE 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 0.023 115.723 115.700 -0.001 0.000 2.406 2 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 2 S C -0.155 174.444 174.600 -0.002 0.000 1.020 2 S CA 0.858 59.057 58.200 -0.001 0.000 0.965 2 S CB 0.262 63.462 63.200 -0.001 0.000 0.798 2 S HN 0.171 8.480 8.310 -0.001 0.000 0.488 3 D N 0.599 120.998 120.400 -0.002 0.000 2.253 3 D HA 0.134 4.772 4.640 -0.002 0.000 0.249 3 D C 1.182 177.481 176.300 -0.002 0.000 1.049 3 D CA 0.654 54.653 54.000 -0.002 0.000 0.929 3 D CB 0.877 41.675 40.800 -0.002 0.000 1.176 3 D HN -0.482 7.887 8.370 -0.002 0.000 0.437 4 N N -1.441 117.257 118.700 -0.002 0.000 2.805 4 N HA -0.492 4.246 4.740 -0.003 0.000 0.216 4 N C 0.883 176.392 175.510 -0.003 0.000 0.930 4 N CA 2.859 55.907 53.050 -0.003 0.000 1.376 4 N CB -0.947 37.539 38.487 -0.003 0.000 0.939 4 N HN 0.620 8.999 8.380 -0.003 0.000 0.583 5 N N 0.010 118.709 118.700 -0.002 0.000 2.409 5 N HA -0.125 4.613 4.740 -0.002 0.000 0.179 5 N C 0.508 176.017 175.510 -0.002 0.000 1.032 5 N CA 1.183 54.232 53.050 -0.002 0.000 0.898 5 N CB 0.439 38.925 38.487 -0.002 0.000 0.971 5 N HN -0.051 8.194 8.380 -0.002 0.134 0.441 6 G N -1.272 107.527 108.800 -0.002 0.000 3.518 6 G HA2 0.155 4.113 3.960 -0.002 0.000 0.273 6 G HA3 0.155 4.113 3.960 -0.002 0.000 0.273 6 G C -0.379 174.519 174.900 -0.003 0.000 1.199 6 G CA -0.410 44.689 45.100 -0.002 0.000 0.899 6 G HN -0.002 8.251 8.290 -0.002 0.036 0.533 7 T N 4.724 119.277 114.554 -0.003 0.000 2.749 7 T HA 0.168 4.516 4.350 -0.004 0.000 0.295 7 T C -2.013 172.685 174.700 -0.004 0.000 0.936 7 T CA -2.265 59.833 62.100 -0.003 0.000 1.060 7 T CB 0.669 69.535 68.868 -0.004 0.000 0.904 7 T HN -0.702 7.441 8.240 -0.003 0.096 0.500 8 P HA 0.132 4.550 4.420 -0.003 0.000 0.271 8 P C -0.973 176.324 177.300 -0.005 0.000 1.226 8 P CA -0.248 62.849 63.100 -0.004 0.000 0.765 8 P CB 0.459 32.157 31.700 -0.004 0.000 0.835 9 E N 3.972 124.170 120.200 -0.004 0.000 2.191 9 E HA 0.272 4.619 4.350 -0.006 0.000 0.278 9 E C -2.055 174.542 176.600 -0.005 0.000 0.972 9 E CA -3.320 53.077 56.400 -0.005 0.000 0.804 9 E CB -0.055 29.642 29.700 -0.004 0.000 1.110 9 E HN 0.115 8.473 8.360 -0.004 0.000 0.394 10 P HA 0.017 4.433 4.420 -0.006 0.000 0.281 10 P C -0.775 176.521 177.300 -0.005 0.000 1.286 10 P CA -0.315 62.781 63.100 -0.007 0.000 0.772 10 P CB 0.386 32.080 31.700 -0.010 0.000 0.862 11 Q N 2.610 122.408 119.800 -0.004 0.000 2.407 11 Q HA -0.049 4.290 4.340 -0.002 0.000 0.214 11 Q C 0.186 176.185 176.000 -0.001 0.000 1.043 11 Q CA -0.556 55.245 55.803 -0.002 0.000 0.983 11 Q CB 0.482 29.220 28.738 -0.001 0.000 1.211 11 Q HN 0.133 8.401 8.270 -0.003 0.000 0.564 12 V N -1.184 118.730 119.914 0.001 0.000 5.198 12 V HA -0.297 3.825 4.120 0.004 0.000 0.348 12 V C -1.087 175.007 176.094 0.001 0.000 0.661 12 V CA 0.693 62.995 62.300 0.003 0.000 1.358 12 V CB -0.824 31.002 31.823 0.004 0.000 1.628 12 V HN 0.070 8.260 8.190 0.001 0.000 0.466 13 E N 2.383 122.583 120.200 0.001 0.000 2.344 13 E HA -0.064 4.283 4.350 -0.005 0.000 0.270 13 E C -0.332 176.269 176.600 0.001 0.000 1.021 13 E CA -0.125 56.274 56.400 -0.001 0.000 0.887 13 E CB 0.602 30.302 29.700 -0.001 0.000 0.997 13 E HN -0.181 8.180 8.360 0.002 0.000 0.429 14 T N 3.442 117.994 114.554 -0.004 0.000 2.864 14 T HA 0.198 4.554 4.350 0.010 0.000 0.310 14 T C -0.421 174.276 174.700 -0.005 0.000 1.040 14 T CA -0.609 61.491 62.100 -0.001 0.000 0.977 14 T CB 0.466 69.330 68.868 -0.008 0.000 0.976 14 T HN 0.131 8.365 8.240 -0.010 0.000 0.459 15 T N 7.428 121.985 114.554 0.005 0.000 3.044 15 T HA 0.216 4.564 4.350 -0.005 0.000 0.260 15 T C 0.646 175.357 174.700 0.019 0.000 1.019 15 T CA -0.452 61.651 62.100 0.005 0.000 0.921 15 T CB 0.032 68.904 68.868 0.006 0.000 1.053 15 T HN 0.516 8.764 8.240 0.012 0.000 0.533 16 S N 4.248 119.969 115.700 0.034 0.000 2.667 16 S HA 0.116 4.621 4.470 0.059 0.000 0.251 16 S C -0.158 174.507 174.600 0.109 0.000 1.075 16 S CA -0.631 57.608 58.200 0.066 0.000 1.130 16 S CB -0.306 62.935 63.200 0.068 0.000 0.795 16 S HN 0.128 8.399 8.310 0.031 0.057 0.462 17 V N -0.420 119.522 119.914 0.047 0.000 3.051 17 V HA -0.027 4.044 4.120 -0.082 0.000 0.306 17 V C -0.741 175.399 176.094 0.078 0.000 1.083 17 V CA 0.566 62.849 62.300 -0.028 0.000 1.104 17 V CB 0.539 32.294 31.823 -0.112 0.000 1.027 17 V HN -0.721 7.355 8.190 0.021 0.126 0.483 18 F N 1.746 121.696 119.950 0.000 0.000 2.675 18 F HA 0.308 4.835 4.527 0.000 0.000 0.324 18 F C -0.883 174.917 175.800 0.000 0.000 1.106 18 F CA -1.779 56.221 58.000 0.000 0.000 0.970 18 F CB 1.089 40.090 39.000 0.000 0.000 1.385 18 F HN -0.239 7.676 8.300 -0.641 0.000 0.489 19 R N 1.387 122.006 120.500 0.199 0.000 2.347 19 R HA 0.046 4.376 4.340 -0.017 0.000 0.304 19 R C -0.047 176.340 176.300 0.145 0.000 1.072 19 R CA -0.513 55.639 56.100 0.087 0.000 0.980 19 R CB 0.061 30.414 30.300 0.088 0.000 0.986 19 R HN 0.286 8.732 8.270 0.293 0.000 0.448 20 A N 5.230 128.051 122.820 0.002 0.000 2.544 20 A HA 0.016 4.433 4.320 0.162 0.000 0.301 20 A C -0.249 177.379 177.584 0.073 0.000 1.368 20 A CA 0.175 52.239 52.037 0.045 0.000 1.045 20 A CB -0.314 18.658 19.000 -0.047 0.000 1.129 20 A HN 0.400 8.512 8.150 -0.064 0.000 0.540 21 D N 4.722 125.192 120.400 0.116 0.000 2.289 21 D HA -0.074 4.599 4.640 0.055 0.000 0.207 21 D C -0.260 176.074 176.300 0.056 0.000 0.966 21 D CA 0.746 54.790 54.000 0.074 0.000 0.868 21 D CB 0.492 41.335 40.800 0.071 0.000 0.943 21 D HN 0.345 8.825 8.370 0.185 0.000 0.514 22 L N -0.362 120.903 121.223 0.070 0.000 2.805 22 L HA -0.206 4.172 4.340 0.064 0.000 0.688 22 L C -1.445 175.451 176.870 0.043 0.000 1.050 22 L CA -0.165 54.707 54.840 0.053 0.000 1.362 22 L CB -0.044 42.035 42.059 0.033 0.000 1.968 22 L HN -0.398 7.852 8.230 0.103 0.042 0.923 23 L N 0.765 122.016 121.223 0.047 0.000 2.281 23 L HA 0.261 4.616 4.340 0.025 0.000 0.285 23 L C -0.698 176.186 176.870 0.025 0.000 1.074 23 L CA -0.283 54.575 54.840 0.031 0.000 0.817 23 L CB -0.015 42.058 42.059 0.024 0.000 1.168 23 L HN -0.145 8.124 8.230 0.065 0.000 0.434 24 K N 4.329 124.740 120.400 0.017 0.000 2.281 24 K HA 0.101 4.430 4.320 0.016 0.000 0.272 24 K C -0.514 176.092 176.600 0.010 0.000 1.048 24 K CA -0.499 55.796 56.287 0.014 0.000 0.898 24 K CB 0.331 32.837 32.500 0.011 0.000 1.128 24 K HN 0.214 8.473 8.250 0.015 0.000 0.460 25 E N 4.077 124.283 120.200 0.010 0.000 2.366 25 E HA 0.004 4.357 4.350 0.006 0.000 0.266 25 E C -0.625 175.978 176.600 0.005 0.000 1.051 25 E CA 0.238 56.642 56.400 0.007 0.000 0.884 25 E CB 0.705 30.409 29.700 0.008 0.000 1.006 25 E HN 0.203 8.570 8.360 0.013 0.000 0.417 26 M N -0.649 118.952 119.600 0.003 0.000 3.472 26 M HA 0.342 4.823 4.480 0.001 0.000 0.293 26 M C -1.473 174.827 176.300 -0.000 0.000 1.316 26 M CA -0.360 54.941 55.300 0.001 0.000 0.857 26 M CB 2.560 35.160 32.600 0.001 0.000 1.708 26 M HN -0.253 8.039 8.290 0.002 0.000 0.505 27 E N -0.556 119.643 120.200 -0.002 0.000 2.383 27 E HA 0.588 4.936 4.350 -0.003 0.000 0.275 27 E C -2.135 174.461 176.600 -0.006 0.000 0.918 27 E CA -0.500 55.898 56.400 -0.004 0.000 0.764 27 E CB 2.843 32.541 29.700 -0.004 0.000 1.252 27 E HN 0.707 9.066 8.360 -0.002 0.000 0.449 28 S N 1.431 117.126 115.700 -0.008 0.000 2.769 28 S HA 0.168 4.632 4.470 -0.010 0.000 0.258 28 S C -0.566 174.025 174.600 -0.014 0.000 1.080 28 S CA 0.156 58.350 58.200 -0.010 0.000 0.943 28 S CB 1.249 64.443 63.200 -0.009 0.000 0.893 28 S HN 0.193 8.499 8.310 -0.007 0.000 0.490 29 S N 3.823 119.515 115.700 -0.014 0.000 2.562 29 S HA 0.114 4.570 4.470 -0.024 0.000 0.275 29 S C -0.793 173.795 174.600 -0.020 0.000 1.281 29 S CA 0.196 58.384 58.200 -0.019 0.000 1.045 29 S CB 0.888 64.078 63.200 -0.017 0.000 0.962 29 S HN -0.224 8.442 8.310 -0.011 -0.363 0.503 30 T N 2.240 116.779 114.554 -0.026 0.000 2.754 30 T HA -0.109 4.229 4.350 -0.020 0.000 0.282 30 T C 0.144 174.831 174.700 -0.022 0.000 0.923 30 T CA 0.587 62.672 62.100 -0.025 0.000 1.164 30 T CB -0.614 68.235 68.868 -0.033 0.000 0.873 30 T HN 0.217 8.438 8.240 -0.032 0.000 0.537 31 G N 5.773 114.564 108.800 -0.015 0.000 4.904 31 G HA2 0.245 4.198 3.960 -0.012 0.000 0.265 31 G HA3 0.245 4.200 3.960 -0.009 0.000 0.265 31 G C -0.571 174.324 174.900 -0.008 0.000 1.227 31 G CA -0.119 44.975 45.100 -0.011 0.000 0.926 31 G HN 0.049 8.331 8.290 -0.013 0.000 0.581 32 T N 2.550 117.099 114.554 -0.009 0.000 2.856 32 T HA 0.026 4.374 4.350 -0.004 0.000 0.292 32 T C -0.163 174.535 174.700 -0.004 0.000 0.980 32 T CA -0.423 61.674 62.100 -0.006 0.000 1.091 32 T CB 0.995 69.859 68.868 -0.006 0.000 0.936 32 T HN -0.478 7.755 8.240 -0.012 0.000 0.503 33 A N 5.957 128.777 122.820 -0.001 0.000 2.537 33 A HA 0.062 4.383 4.320 0.002 0.000 0.260 33 A C -1.264 176.321 177.584 0.002 0.000 1.082 33 A CA -1.636 50.401 52.037 0.001 0.000 0.765 33 A CB -0.249 18.752 19.000 0.003 0.000 1.019 33 A HN 0.171 8.320 8.150 -0.001 0.000 0.507 34 P HA -0.098 4.323 4.420 0.002 0.000 0.265 34 P C -1.311 175.994 177.300 0.007 0.000 1.222 34 P CA -0.137 62.965 63.100 0.004 0.000 0.767 34 P CB 0.222 31.925 31.700 0.006 0.000 0.801 35 A N 4.895 127.719 122.820 0.006 0.000 2.410 35 A HA 0.023 4.348 4.320 0.008 0.000 0.292 35 A C -0.794 176.796 177.584 0.011 0.000 1.232 35 A CA -0.059 51.983 52.037 0.008 0.000 0.893 35 A CB -0.137 18.867 19.000 0.006 0.000 1.131 35 A HN 0.031 8.184 8.150 0.005 0.000 0.530 36 S N 1.881 117.588 115.700 0.012 0.000 3.393 36 S HA -0.237 4.242 4.470 0.015 0.000 0.655 36 S C -0.841 173.770 174.600 0.019 0.000 0.634 36 S CA 0.159 58.369 58.200 0.016 0.000 1.428 36 S CB -0.120 63.089 63.200 0.016 0.000 0.998 36 S HN 0.276 8.593 8.310 0.011 0.000 0.915 37 T N 5.468 120.034 114.554 0.021 0.000 3.474 37 T HA -0.075 4.290 4.350 0.025 0.000 0.270 37 T C -0.487 174.233 174.700 0.033 0.000 1.079 37 T CA 1.109 63.225 62.100 0.026 0.000 1.110 37 T CB -0.832 68.051 68.868 0.025 0.000 1.087 37 T HN 0.157 8.408 8.240 0.019 0.000 0.784 38 G N 3.830 112.652 108.800 0.037 0.000 3.000 38 G HA2 0.116 4.106 3.960 0.050 0.000 0.170 38 G HA3 0.116 4.099 3.960 0.038 0.000 0.170 38 G C -1.578 173.355 174.900 0.056 0.000 1.160 38 G CA 0.459 45.586 45.100 0.045 0.000 0.945 38 G HN -0.439 7.837 8.290 0.033 0.034 0.593 39 A N 0.806 123.659 122.820 0.054 0.000 1.972 39 A HA -0.183 4.188 4.320 0.086 0.000 0.219 39 A C 0.791 178.409 177.584 0.058 0.000 1.169 39 A CA 2.670 54.745 52.037 0.064 0.000 0.635 39 A CB -0.417 18.614 19.000 0.050 0.000 0.810 39 A HN 0.335 8.512 8.150 0.045 0.000 0.446 40 E N -4.332 115.892 120.200 0.041 0.000 2.435 40 E HA -0.214 4.157 4.350 0.035 0.000 0.195 40 E C -0.075 176.541 176.600 0.028 0.000 1.029 40 E CA 0.323 56.742 56.400 0.032 0.000 0.865 40 E CB -0.731 28.983 29.700 0.023 0.000 0.833 40 E HN 0.103 8.464 8.360 0.037 0.021 0.510 41 N N -0.008 118.711 118.700 0.031 0.000 2.220 41 N HA -0.101 4.647 4.740 0.012 0.000 0.182 41 N C 0.686 176.207 175.510 0.019 0.000 1.023 41 N CA 1.450 54.513 53.050 0.021 0.000 0.856 41 N CB 1.200 39.701 38.487 0.023 0.000 0.997 41 N HN -0.428 7.797 8.380 0.039 0.179 0.429 42 L N 1.179 122.430 121.223 0.047 0.000 2.464 42 L HA 0.063 4.401 4.340 -0.003 0.000 0.264 42 L C -2.032 174.882 176.870 0.073 0.000 1.199 42 L CA -0.918 53.957 54.840 0.059 0.000 0.818 42 L CB -0.987 41.168 42.059 0.160 0.000 1.102 42 L HN -0.433 7.834 8.230 0.062 0.000 0.473 43 P HA 0.035 4.485 4.420 0.050 0.000 0.284 43 P C -2.086 175.337 177.300 0.205 0.000 1.292 43 P CA -1.234 61.919 63.100 0.089 0.000 0.800 43 P CB 1.157 32.868 31.700 0.019 0.000 1.188 44 A N -1.977 120.930 122.820 0.146 0.000 2.293 44 A HA 0.237 4.652 4.320 0.158 0.000 0.312 44 A C 0.575 178.236 177.584 0.127 0.000 1.309 44 A CA -1.123 50.993 52.037 0.133 0.000 0.839 44 A CB 0.643 19.686 19.000 0.072 0.000 1.155 44 A HN -0.310 7.897 8.150 0.095 0.000 0.501 45 G N 6.252 115.140 108.800 0.146 0.000 3.444 45 G HA2 -0.385 3.605 3.960 0.051 0.000 0.222 45 G HA3 -0.385 3.616 3.960 0.069 0.000 0.222 45 G C -0.321 174.685 174.900 0.176 0.000 1.358 45 G CA 0.868 46.031 45.100 0.105 0.000 0.880 45 G HN 0.676 9.061 8.290 0.160 0.000 0.555 46 S N 3.389 119.187 115.700 0.163 0.000 2.578 46 S HA 0.585 5.265 4.470 0.172 -0.107 0.301 46 S C -1.312 173.361 174.600 0.123 0.000 1.091 46 S CA -1.059 57.222 58.200 0.136 0.000 1.032 46 S CB 3.043 66.265 63.200 0.037 0.000 1.064 46 S HN -0.304 7.992 8.310 0.129 0.091 0.508 47 A N 0.349 123.205 122.820 0.060 0.000 2.564 47 A HA 0.982 5.192 4.320 -0.184 0.000 0.288 47 A C -2.679 174.736 177.584 -0.281 0.000 1.164 47 A CA -1.082 50.865 52.037 -0.149 0.000 0.712 47 A CB 3.125 22.022 19.000 -0.172 0.000 1.303 47 A HN 0.840 9.038 8.150 0.081 0.000 0.418 48 L N -5.992 114.904 121.223 -0.544 0.000 2.359 48 L HA 0.986 5.234 4.340 -0.307 -0.092 0.256 48 L C -2.250 174.234 176.870 -0.643 0.000 1.026 48 L CA -1.199 53.375 54.840 -0.443 0.000 0.828 48 L CB 4.126 46.019 42.059 -0.277 0.000 1.406 48 L HN -0.089 7.692 8.230 -0.748 0.000 0.413 49 L N -4.472 116.564 121.223 -0.311 0.000 2.409 49 L HA 0.894 5.150 4.340 -0.305 -0.099 0.262 49 L C -2.223 174.599 176.870 -0.080 0.000 0.992 49 L CA -1.314 53.401 54.840 -0.208 0.000 0.817 49 L CB 3.665 45.692 42.059 -0.053 0.000 1.350 49 L HN 0.849 8.984 8.230 -0.157 0.000 0.411 50 V N -4.470 115.410 119.914 -0.056 0.000 2.680 50 V HA 0.618 4.841 4.120 -0.014 -0.112 0.309 50 V C -1.544 174.548 176.094 -0.004 0.000 1.052 50 V CA -2.519 59.766 62.300 -0.025 0.000 0.908 50 V CB 3.209 35.014 31.823 -0.029 0.000 1.001 50 V HN 1.002 9.160 8.190 -0.054 0.000 0.431 51 V N 4.961 124.872 119.914 -0.004 0.000 2.385 51 V HA 0.033 4.162 4.120 0.015 0.000 0.269 51 V C -0.389 175.713 176.094 0.014 0.000 1.043 51 V CA -0.419 61.882 62.300 0.002 0.000 0.906 51 V CB -0.661 31.148 31.823 -0.024 0.000 0.995 51 V HN 0.585 8.664 8.190 -0.006 0.107 0.467 52 K N 7.299 127.721 120.400 0.036 0.000 2.296 52 K HA -0.182 4.154 4.320 0.027 0.000 0.200 52 K C -0.033 176.597 176.600 0.049 0.000 1.048 52 K CA 1.454 57.765 56.287 0.041 0.000 0.966 52 K CB 0.892 33.423 32.500 0.053 0.000 0.754 52 K HN 0.430 8.710 8.250 0.050 0.000 0.466 53 R N -3.648 116.889 120.500 0.062 0.000 4.920 53 R HA 0.029 4.381 4.340 0.019 0.000 0.241 53 R C -2.877 173.466 176.300 0.072 0.000 0.971 53 R CA 0.416 56.553 56.100 0.061 0.000 1.351 53 R CB 2.015 32.370 30.300 0.091 0.000 1.208 53 R HN 0.004 8.308 8.270 0.071 0.008 0.653 54 G N 2.116 110.871 108.800 -0.075 0.000 2.442 54 G HA2 0.197 3.779 3.960 -0.630 0.000 0.296 54 G HA3 0.197 4.082 3.960 -0.264 -0.082 0.296 54 G C -2.536 172.111 174.900 -0.422 0.000 1.564 54 G CA -0.218 44.668 45.100 -0.356 0.000 0.828 54 G HN 0.020 8.262 8.290 -0.080 0.000 0.571 55 P HA 0.035 4.288 4.420 -0.278 0.000 0.234 55 P C -0.510 176.633 177.300 -0.261 0.000 1.167 55 P CA 0.275 63.140 63.100 -0.391 0.000 0.763 55 P CB 0.436 31.885 31.700 -0.419 0.000 0.835 56 N N -3.991 114.551 118.700 -0.263 0.000 2.120 56 N HA -0.275 4.565 4.740 -0.112 -0.168 0.188 56 N C -0.270 175.166 175.510 -0.123 0.000 1.024 56 N CA 2.310 55.266 53.050 -0.157 0.000 0.852 56 N CB -0.825 37.571 38.487 -0.151 0.000 1.003 56 N HN 0.036 8.122 8.380 -0.352 0.082 0.424 57 A N -3.001 119.740 122.820 -0.132 0.000 1.461 57 A HA 0.114 4.379 4.320 -0.091 0.000 0.209 57 A C -0.568 176.967 177.584 -0.083 0.000 1.769 57 A CA 0.143 52.120 52.037 -0.099 0.000 1.456 57 A CB 1.356 20.296 19.000 -0.101 0.000 1.363 57 A HN -0.830 7.229 8.150 -0.152 0.000 0.395 58 G N -0.651 108.102 108.800 -0.078 0.000 2.182 58 G HA2 -0.245 3.687 3.960 -0.047 0.000 0.248 58 G HA3 -0.245 3.680 3.960 -0.059 0.000 0.248 58 G C -0.739 174.143 174.900 -0.029 0.000 1.042 58 G CA 0.201 45.268 45.100 -0.054 0.000 0.775 58 G HN -0.266 8.092 8.290 -0.087 -0.120 0.501 59 A N -1.244 121.564 122.820 -0.020 0.000 2.701 59 A HA 0.229 4.547 4.320 -0.003 0.000 0.290 59 A C -2.314 175.279 177.584 0.015 0.000 1.267 59 A CA -0.545 51.492 52.037 0.000 0.000 0.709 59 A CB 1.730 20.737 19.000 0.012 0.000 1.352 59 A HN -0.518 7.615 8.150 -0.029 0.000 0.519 60 R N -1.690 118.829 120.500 0.031 0.000 2.562 60 R HA 0.725 5.197 4.340 0.036 -0.111 0.298 60 R C -1.670 174.694 176.300 0.108 0.000 0.961 60 R CA -0.716 55.407 56.100 0.038 0.000 0.881 60 R CB 1.826 32.122 30.300 -0.008 0.000 1.159 60 R HN 0.054 8.341 8.270 0.028 0.000 0.450 61 F N 4.600 124.496 119.950 -0.091 0.000 2.576 61 F HA 0.362 4.853 4.527 -0.061 0.000 0.313 61 F C -2.437 173.303 175.800 -0.100 0.000 1.078 61 F CA -1.349 56.602 58.000 -0.082 0.000 0.921 61 F CB 4.195 43.145 39.000 -0.084 0.000 1.232 61 F HN 0.865 9.238 8.300 0.121 0.000 0.459 62 L N 3.618 124.443 121.223 -0.664 0.000 2.307 62 L HA 0.332 4.597 4.340 -0.300 -0.106 0.284 62 L C -0.958 175.539 176.870 -0.622 0.000 1.023 62 L CA -0.948 53.596 54.840 -0.493 0.000 0.810 62 L CB 1.668 43.515 42.059 -0.354 0.000 1.231 62 L HN 0.167 7.804 8.230 -0.989 0.000 0.423 63 L N 3.473 124.561 121.223 -0.225 0.000 2.294 63 L HA 0.284 4.567 4.340 -0.094 0.000 0.283 63 L C -1.076 175.805 176.870 0.018 0.000 1.015 63 L CA -0.408 54.414 54.840 -0.029 0.000 0.831 63 L CB 0.517 42.709 42.059 0.222 0.000 1.217 63 L HN 1.056 9.084 8.230 -0.156 0.109 0.420 64 D N 1.210 121.608 120.400 -0.003 0.000 2.525 64 D HA 0.089 4.773 4.640 0.074 0.000 0.231 64 D C -0.505 175.826 176.300 0.052 0.000 1.216 64 D CA -0.570 53.449 54.000 0.031 0.000 0.813 64 D CB 1.256 42.049 40.800 -0.012 0.000 1.108 64 D HN 0.476 8.814 8.370 -0.054 0.000 0.524 65 Q N 1.715 121.560 119.800 0.076 0.000 2.295 65 Q HA 0.303 4.682 4.340 0.065 0.000 0.259 65 Q C -0.472 175.592 176.000 0.106 0.000 0.976 65 Q CA -2.104 53.753 55.803 0.090 0.000 0.923 65 Q CB 0.300 29.113 28.738 0.125 0.000 1.185 65 Q HN -0.168 8.086 8.270 0.084 0.066 0.410 66 P HA -0.197 4.262 4.420 0.065 0.000 0.216 66 P C -0.599 176.752 177.300 0.085 0.000 1.157 66 P CA 1.678 64.819 63.100 0.068 0.000 0.880 66 P CB 0.552 32.278 31.700 0.042 0.000 0.791 67 T N -1.674 112.932 114.554 0.087 0.000 2.949 67 T HA 0.477 4.892 4.350 0.108 0.000 0.300 67 T C -1.300 173.470 174.700 0.116 0.000 0.988 67 T CA -1.000 61.156 62.100 0.093 0.000 0.993 67 T CB 2.811 71.712 68.868 0.054 0.000 0.984 67 T HN -0.685 7.596 8.240 0.080 0.007 0.442 68 T N 10.886 125.542 114.554 0.169 0.000 2.788 68 T HA 0.330 4.765 4.350 0.142 0.000 0.296 68 T C -1.578 173.228 174.700 0.177 0.000 1.009 68 T CA -0.478 61.735 62.100 0.188 0.000 0.949 68 T CB 1.277 70.310 68.868 0.275 0.000 0.946 68 T HN 1.114 9.369 8.240 0.201 0.105 0.453 69 T N 9.953 124.560 114.554 0.089 0.000 2.799 69 T HA 0.134 4.513 4.350 0.048 0.000 0.286 69 T C -1.744 172.969 174.700 0.022 0.000 0.973 69 T CA 0.483 62.609 62.100 0.043 0.000 1.035 69 T CB 1.050 69.917 68.868 -0.002 0.000 0.932 69 T HN 0.639 8.916 8.240 0.061 0.000 0.469 70 A N 7.500 130.346 122.820 0.043 0.000 2.260 70 A HA 0.509 4.953 4.320 -0.021 -0.137 0.312 70 A C -1.672 175.888 177.584 -0.040 0.000 1.321 70 A CA -1.436 50.617 52.037 0.026 0.000 0.928 70 A CB 0.877 19.971 19.000 0.155 0.000 1.158 70 A HN 0.890 8.956 8.150 0.033 0.104 0.542 71 G N 1.321 110.036 108.800 -0.142 0.000 3.214 71 G HA2 0.614 4.494 3.960 -0.133 0.000 0.188 71 G HA3 0.614 4.427 3.960 -0.245 0.000 0.188 71 G C -2.656 172.094 174.900 -0.251 0.000 1.126 71 G CA -0.262 44.717 45.100 -0.202 0.000 0.796 71 G HN 0.804 8.975 8.290 -0.199 0.000 0.631 72 R N -0.681 119.612 120.500 -0.345 0.000 2.424 72 R HA 0.256 4.615 4.340 0.031 0.000 0.300 72 R C -1.373 174.963 176.300 0.060 0.000 0.730 72 R CA -0.241 55.810 56.100 -0.081 0.000 0.969 72 R CB 1.249 31.552 30.300 0.005 0.000 1.669 72 R HN 0.079 8.045 8.270 -0.508 0.000 0.500 73 H N 1.180 120.222 119.070 -0.047 0.000 2.496 73 H HA 0.361 4.991 4.556 0.123 0.000 0.342 73 H C -1.272 174.052 175.328 -0.006 0.000 1.170 73 H CA -2.957 53.108 56.048 0.029 0.000 1.274 73 H CB 0.402 30.163 29.762 -0.001 0.000 1.538 73 H HN -0.591 7.519 8.280 -0.283 0.000 0.542 74 P HA -0.167 4.457 4.420 0.341 0.000 0.221 74 P C -0.542 176.803 177.300 0.075 0.000 1.145 74 P CA 1.692 64.911 63.100 0.198 0.000 0.795 74 P CB 0.266 32.059 31.700 0.155 0.000 0.775 75 E N -5.237 114.990 120.200 0.045 0.000 2.474 75 E HA 0.051 4.408 4.350 0.012 0.000 0.195 75 E C -0.254 176.319 176.600 -0.046 0.000 1.039 75 E CA -0.692 55.714 56.400 0.010 0.000 0.881 75 E CB -0.797 28.919 29.700 0.026 0.000 0.970 75 E HN 0.204 8.568 8.360 0.089 0.050 0.486 76 S N 1.714 117.334 115.700 -0.133 0.000 2.584 76 S HA 0.021 4.419 4.470 -0.121 0.000 0.273 76 S C -0.215 174.215 174.600 -0.283 0.000 1.311 76 S CA 0.006 58.077 58.200 -0.215 0.000 1.034 76 S CB 0.930 63.938 63.200 -0.321 0.000 0.939 76 S HN -0.294 7.736 8.310 -0.148 0.191 0.513 77 D N 2.567 122.860 120.400 -0.177 0.000 2.077 77 D HA -0.101 4.494 4.640 -0.075 0.000 0.193 77 D C 0.349 176.538 176.300 -0.186 0.000 0.989 77 D CA 2.467 56.399 54.000 -0.114 0.000 0.831 77 D CB 0.640 41.426 40.800 -0.023 0.000 0.979 77 D HN 0.089 8.382 8.370 -0.127 0.000 0.449 78 I N -8.718 111.713 120.570 -0.231 0.000 2.846 78 I HA 0.288 4.344 4.170 -0.190 0.000 0.307 78 I C -2.057 173.844 176.117 -0.360 0.000 1.053 78 I CA -1.519 59.634 61.300 -0.245 0.000 1.050 78 I CB 2.901 40.766 38.000 -0.225 0.000 1.239 78 I HN -0.303 7.798 8.210 -0.182 0.000 0.439 79 F N 0.504 120.386 119.950 -0.113 0.000 2.410 79 F HA 0.586 5.250 4.527 -0.099 -0.196 0.349 79 F C -0.745 174.967 175.800 -0.146 0.000 1.117 79 F CA 0.212 58.146 58.000 -0.111 0.000 1.104 79 F CB 0.676 39.619 39.000 -0.095 0.000 1.122 79 F HN 0.217 8.628 8.300 0.185 0.000 0.483 80 L N 1.888 123.095 121.223 -0.026 0.000 3.058 80 L HA 0.268 4.537 4.340 -0.119 0.000 0.179 80 L C -1.162 175.612 176.870 -0.159 0.000 1.400 80 L CA -0.494 54.267 54.840 -0.132 0.000 1.241 80 L CB 1.522 43.444 42.059 -0.228 0.000 1.515 80 L HN 0.713 8.821 8.230 -0.039 0.098 0.724 81 D N -2.458 117.833 120.400 -0.181 0.000 2.317 81 D HA 0.014 4.580 4.640 -0.122 0.000 0.234 81 D C -0.935 175.363 176.300 -0.004 0.000 1.112 81 D CA 0.014 53.968 54.000 -0.077 0.000 0.840 81 D CB 1.140 41.955 40.800 0.025 0.000 1.078 81 D HN -0.089 8.141 8.370 -0.234 0.000 0.486 82 D N 6.060 126.447 120.400 -0.021 0.000 2.259 82 D HA -0.087 4.573 4.640 0.034 0.000 0.216 82 D C 1.369 177.695 176.300 0.044 0.000 0.961 82 D CA 2.261 56.265 54.000 0.007 0.000 0.878 82 D CB 0.876 41.649 40.800 -0.046 0.000 1.009 82 D HN 0.169 8.484 8.370 -0.091 0.000 0.490 83 V N -1.029 118.927 119.914 0.070 0.000 2.649 83 V HA -0.098 4.066 4.120 0.073 0.000 0.248 83 V C -0.168 175.999 176.094 0.122 0.000 1.054 83 V CA 0.980 63.342 62.300 0.104 0.000 1.073 83 V CB 1.231 33.145 31.823 0.152 0.000 0.699 83 V HN -0.712 7.603 8.190 0.062 -0.088 0.463 84 T N -0.635 114.012 114.554 0.155 0.000 3.410 84 T HA 0.086 4.504 4.350 0.112 0.000 0.328 84 T C -1.524 173.265 174.700 0.149 0.000 1.567 84 T CA -1.816 60.371 62.100 0.144 0.000 1.626 84 T CB 0.312 69.272 68.868 0.153 0.000 0.939 84 T HN 0.085 8.827 8.240 0.182 -0.393 0.656 85 V N 4.033 124.015 119.914 0.115 0.000 2.455 85 V HA -0.064 4.231 4.120 0.112 -0.107 0.273 85 V C -0.688 175.464 176.094 0.097 0.000 1.045 85 V CA -0.410 61.949 62.300 0.099 0.000 0.976 85 V CB 0.415 32.277 31.823 0.065 0.000 0.993 85 V HN -0.026 8.224 8.190 0.101 0.000 0.475 86 S N 7.858 123.633 115.700 0.124 0.000 2.508 86 S HA 0.264 4.766 4.470 0.054 0.000 0.284 86 S C 0.268 174.867 174.600 -0.002 0.000 1.192 86 S CA -1.616 56.625 58.200 0.068 0.000 1.070 86 S CB 1.663 64.889 63.200 0.043 0.000 1.004 86 S HN 0.157 8.597 8.310 0.216 0.000 0.493 87 R N 2.516 123.018 120.500 0.003 0.000 2.105 87 R HA -0.348 3.853 4.340 -0.232 0.000 0.239 87 R C -0.516 175.733 176.300 -0.085 0.000 1.135 87 R CA 2.330 58.417 56.100 -0.022 0.000 0.967 87 R CB 0.123 30.532 30.300 0.181 0.000 0.861 87 R HN 0.353 8.646 8.270 0.039 0.000 0.442 88 R N -4.375 116.106 120.500 -0.031 0.000 2.467 88 R HA 0.197 4.510 4.340 -0.045 0.000 0.299 88 R C -1.702 174.587 176.300 -0.018 0.000 1.120 88 R CA -1.257 54.825 56.100 -0.031 0.000 0.940 88 R CB -0.191 30.093 30.300 -0.028 0.000 1.161 88 R HN -0.491 7.762 8.270 -0.016 0.008 0.506 89 H N 5.186 124.201 119.070 -0.092 0.000 2.273 89 H HA -0.091 4.422 4.556 -0.072 0.000 0.311 89 H C -0.964 174.293 175.328 -0.118 0.000 1.057 89 H CA 2.952 58.951 56.048 -0.082 0.000 1.360 89 H CB 2.167 31.899 29.762 -0.050 0.000 1.414 89 H HN 0.234 8.561 8.280 0.078 0.000 0.516 90 A N -6.024 116.840 122.820 0.073 0.000 2.564 90 A HA 0.406 4.688 4.320 -0.185 -0.073 0.288 90 A C -2.846 174.608 177.584 -0.217 0.000 1.164 90 A CA -1.318 50.634 52.037 -0.141 0.000 0.712 90 A CB 3.671 22.552 19.000 -0.199 0.000 1.303 90 A HN -0.602 7.626 8.150 0.130 0.000 0.418 91 E N -0.725 119.251 120.200 -0.374 0.000 2.278 91 E HA 0.626 5.028 4.350 -0.113 -0.120 0.272 91 E C -2.174 174.208 176.600 -0.363 0.000 0.890 91 E CA -1.407 54.845 56.400 -0.247 0.000 0.770 91 E CB 4.129 33.761 29.700 -0.114 0.000 1.212 91 E HN 0.517 8.610 8.360 -0.445 0.000 0.415 92 F N 4.708 124.667 119.950 0.014 0.000 2.388 92 F HA 0.313 4.824 4.527 -0.026 0.000 0.358 92 F C -1.551 174.279 175.800 0.049 0.000 1.122 92 F CA -0.767 57.244 58.000 0.018 0.000 1.056 92 F CB 1.781 40.820 39.000 0.065 0.000 1.155 92 F HN 1.055 9.497 8.300 0.237 0.000 0.461 93 R N 4.738 125.340 120.500 0.170 0.000 2.686 93 R HA 0.690 5.236 4.340 0.162 -0.109 0.286 93 R C -2.169 174.222 176.300 0.153 0.000 0.969 93 R CA -1.663 54.518 56.100 0.135 0.000 0.898 93 R CB 4.382 34.717 30.300 0.058 0.000 1.183 93 R HN 0.424 8.760 8.270 0.110 0.000 0.456 94 I N 0.340 121.001 120.570 0.152 0.000 2.406 94 I HA 0.390 4.655 4.170 0.159 0.000 0.290 94 I C -2.489 173.623 176.117 -0.008 0.000 0.999 94 I CA -1.541 59.842 61.300 0.138 0.000 1.124 94 I CB 1.068 39.233 38.000 0.276 0.000 1.289 94 I HN 0.480 8.771 8.210 0.135 0.000 0.441 95 N N 6.823 125.444 118.700 -0.131 0.000 2.319 95 N HA 0.240 4.937 4.740 -0.073 0.000 0.305 95 N C 0.263 175.651 175.510 -0.204 0.000 1.103 95 N CA -1.913 51.060 53.050 -0.128 0.000 0.815 95 N CB 3.401 41.830 38.487 -0.098 0.000 1.288 95 N HN -0.222 8.013 8.380 -0.242 0.000 0.493 96 E N 3.401 123.524 120.200 -0.128 0.000 2.233 96 E HA -0.226 4.049 4.350 -0.124 0.000 0.199 96 E C 0.370 176.882 176.600 -0.147 0.000 1.004 96 E CA 2.096 58.425 56.400 -0.119 0.000 0.819 96 E CB -0.543 29.118 29.700 -0.065 0.000 0.738 96 E HN 0.360 8.668 8.360 -0.086 0.000 0.478 97 G N -2.405 106.306 108.800 -0.149 0.000 2.559 97 G HA2 -0.034 3.861 3.960 -0.107 0.000 0.209 97 G HA3 -0.034 3.869 3.960 -0.094 0.000 0.209 97 G C -1.079 173.702 174.900 -0.198 0.000 1.151 97 G CA -0.072 44.947 45.100 -0.134 0.000 0.824 97 G HN 0.075 8.259 8.290 -0.132 0.027 0.543 98 E N -2.778 117.262 120.200 -0.268 0.000 2.454 98 E HA 0.118 4.285 4.350 -0.305 0.000 0.279 98 E C -2.417 173.945 176.600 -0.396 0.000 1.029 98 E CA -2.260 53.973 56.400 -0.278 0.000 0.831 98 E CB 2.294 31.949 29.700 -0.075 0.000 1.405 98 E HN -0.663 7.546 8.360 -0.252 0.000 0.463 99 F N -1.671 118.295 119.950 0.027 0.000 2.427 99 F HA 0.389 4.932 4.527 0.027 0.000 0.346 99 F C -0.642 175.135 175.800 -0.038 0.000 1.120 99 F CA -0.635 57.371 58.000 0.011 0.000 1.033 99 F CB 1.842 40.864 39.000 0.036 0.000 1.126 99 F HN 0.425 8.829 8.300 0.173 0.000 0.462 100 E N 4.200 124.456 120.200 0.092 0.000 2.272 100 E HA 0.496 5.030 4.350 0.013 -0.176 0.269 100 E C -2.477 174.107 176.600 -0.028 0.000 0.877 100 E CA -1.383 55.026 56.400 0.015 0.000 0.755 100 E CB 4.779 34.475 29.700 -0.005 0.000 1.192 100 E HN 0.574 8.997 8.360 0.105 0.000 0.422 101 V N 6.758 126.625 119.914 -0.079 0.000 2.409 101 V HA 0.548 4.688 4.120 -0.171 -0.122 0.291 101 V C -2.597 173.393 176.094 -0.174 0.000 1.020 101 V CA -2.327 59.876 62.300 -0.160 0.000 0.848 101 V CB 3.181 34.893 31.823 -0.185 0.000 0.990 101 V HN 0.502 8.652 8.190 -0.066 0.000 0.430 102 V N 4.350 124.138 119.914 -0.211 0.000 2.555 102 V HA 0.769 4.917 4.120 -0.149 -0.118 0.302 102 V C -2.317 173.646 176.094 -0.218 0.000 1.038 102 V CA -3.617 58.579 62.300 -0.174 0.000 0.887 102 V CB 3.086 34.838 31.823 -0.119 0.000 0.991 102 V HN 0.807 8.844 8.190 -0.255 0.000 0.434 103 D N 5.071 125.357 120.400 -0.190 0.000 2.312 103 D HA 0.042 4.546 4.640 -0.226 0.000 0.252 103 D C -0.931 175.275 176.300 -0.158 0.000 1.150 103 D CA 0.391 54.272 54.000 -0.199 0.000 0.870 103 D CB 1.031 41.705 40.800 -0.210 0.000 1.153 103 D HN 0.553 8.706 8.370 -0.164 0.118 0.457 104 V N 5.833 125.658 119.914 -0.149 0.000 3.578 104 V HA 0.216 4.277 4.120 -0.098 0.000 0.290 104 V C -0.577 175.455 176.094 -0.104 0.000 1.376 104 V CA -1.094 61.141 62.300 -0.109 0.000 1.083 104 V CB 1.350 33.121 31.823 -0.086 0.000 0.911 104 V HN -0.165 7.925 8.190 -0.166 0.000 0.433 105 G N 0.274 108.989 108.800 -0.142 0.000 2.370 105 G HA2 -0.154 3.728 3.960 -0.129 0.000 0.225 105 G HA3 -0.154 3.748 3.960 -0.096 0.000 0.225 105 G C -1.364 173.425 174.900 -0.184 0.000 1.109 105 G CA -0.527 44.492 45.100 -0.134 0.000 0.871 105 G HN -0.695 7.730 8.290 -0.180 -0.243 0.498 106 S N 0.110 115.624 115.700 -0.310 0.000 2.488 106 S HA -0.093 4.109 4.470 -0.447 0.000 0.278 106 S C -0.356 174.064 174.600 -0.300 0.000 1.259 106 S CA 0.431 58.331 58.200 -0.499 0.000 1.061 106 S CB 0.973 63.550 63.200 -1.038 0.000 0.910 106 S HN 0.179 8.755 8.310 -0.312 -0.453 0.491 107 L N 4.529 125.642 121.223 -0.184 0.000 2.240 107 L HA -0.080 4.205 4.340 -0.091 0.000 0.211 107 L C 0.796 177.628 176.870 -0.064 0.000 1.106 107 L CA 1.386 56.172 54.840 -0.090 0.000 0.793 107 L CB 0.348 42.389 42.059 -0.030 0.000 0.927 107 L HN 0.676 8.811 8.230 -0.158 0.000 0.446 108 N N -1.786 116.876 118.700 -0.062 0.000 2.409 108 N HA -0.101 4.667 4.740 0.047 0.000 0.179 108 N C -0.269 175.246 175.510 0.008 0.000 1.032 108 N CA 0.472 53.538 53.050 0.027 0.000 0.898 108 N CB 0.490 39.067 38.487 0.150 0.000 0.971 108 N HN -0.491 7.795 8.380 -0.110 0.028 0.441 109 G N -0.374 108.316 108.800 -0.184 0.000 3.039 109 G HA2 -0.296 3.391 3.960 -0.455 0.000 0.686 109 G HA3 -0.296 3.427 3.960 -0.394 0.000 0.686 109 G C -1.861 172.733 174.900 -0.510 0.000 1.066 109 G CA -0.360 44.493 45.100 -0.412 0.000 0.774 109 G HN -0.366 7.614 8.290 -0.271 0.148 0.591 110 T N 5.972 120.150 114.554 -0.627 0.000 2.756 110 T HA 0.766 5.209 4.350 -0.143 -0.179 0.290 110 T C -1.005 173.394 174.700 -0.502 0.000 0.985 110 T CA -0.610 61.264 62.100 -0.375 0.000 0.955 110 T CB 1.140 69.868 68.868 -0.232 0.000 0.930 110 T HN -0.063 7.802 8.240 -0.625 0.000 0.451 111 Y N 5.029 125.340 120.300 0.019 0.000 2.462 111 Y HA 0.405 5.079 4.550 -0.002 -0.125 0.346 111 Y C -1.078 174.839 175.900 0.029 0.000 0.976 111 Y CA -1.972 56.136 58.100 0.013 0.000 1.044 111 Y CB 3.685 42.152 38.460 0.011 0.000 1.230 111 Y HN 0.797 9.148 8.280 0.119 0.000 0.455 112 V N -2.715 117.297 119.914 0.163 0.000 2.348 112 V HA 0.369 4.564 4.120 0.126 0.000 0.270 112 V C 0.250 176.410 176.094 0.110 0.000 1.037 112 V CA -0.794 61.576 62.300 0.116 0.000 0.872 112 V CB 0.208 32.073 31.823 0.071 0.000 1.002 112 V HN 0.626 8.907 8.190 0.153 0.000 0.464 113 N N 9.232 127.995 118.700 0.105 0.000 3.841 113 N HA -0.475 4.364 4.740 0.072 -0.055 0.224 113 N C -0.598 174.946 175.510 0.056 0.000 0.190 113 N CA 3.227 56.321 53.050 0.074 0.000 3.178 113 N CB -0.768 37.752 38.487 0.055 0.000 1.264 113 N HN 1.151 9.601 8.380 0.116 0.000 0.308 114 R N -0.910 119.619 120.500 0.048 0.000 2.504 114 R HA 0.194 4.505 4.340 -0.049 0.000 0.396 114 R C -1.383 174.939 176.300 0.037 0.000 0.896 114 R CA -0.309 55.790 56.100 -0.002 0.000 1.152 114 R CB 1.929 32.212 30.300 -0.030 0.000 1.681 114 R HN -0.170 8.106 8.270 0.058 0.029 0.537 115 E N 2.021 122.282 120.200 0.103 0.000 2.134 115 E HA 0.467 4.870 4.350 0.087 0.000 0.278 115 E C -2.105 174.618 176.600 0.206 0.000 0.959 115 E CA -3.171 53.297 56.400 0.114 0.000 0.783 115 E CB 0.228 29.971 29.700 0.073 0.000 1.095 115 E HN -0.027 8.269 8.360 0.109 0.129 0.399 116 P HA 0.057 4.614 4.420 0.228 0.000 0.269 116 P C -1.000 176.323 177.300 0.038 0.000 1.252 116 P CA 0.066 63.292 63.100 0.209 0.000 0.780 116 P CB -0.076 31.753 31.700 0.215 0.000 0.829 117 R N 4.954 125.431 120.500 -0.038 0.000 2.514 117 R HA 0.283 4.602 4.340 -0.036 0.000 0.296 117 R C -1.374 174.862 176.300 -0.107 0.000 1.012 117 R CA -1.563 54.506 56.100 -0.052 0.000 0.897 117 R CB 1.744 32.028 30.300 -0.026 0.000 1.184 117 R HN -0.471 7.742 8.270 -0.095 0.000 0.440 118 N N 1.466 120.106 118.700 -0.099 0.000 2.415 118 N HA -0.165 4.481 4.740 -0.157 0.000 0.176 118 N C -1.679 173.768 175.510 -0.106 0.000 1.042 118 N CA 2.316 55.294 53.050 -0.120 0.000 0.902 118 N CB 0.631 39.055 38.487 -0.105 0.000 0.986 118 N HN 0.399 8.735 8.380 -0.074 0.000 0.447 119 A N -3.430 119.342 122.820 -0.080 0.000 2.422 119 A HA 0.608 5.016 4.320 -0.091 -0.143 0.302 119 A C -2.214 175.337 177.584 -0.055 0.000 1.041 119 A CA -1.320 50.674 52.037 -0.072 0.000 0.708 119 A CB 3.106 22.073 19.000 -0.057 0.000 1.257 119 A HN -0.637 7.458 8.150 -0.067 0.015 0.414 120 Q N 0.962 120.728 119.800 -0.055 0.000 2.416 120 Q HA 0.338 4.665 4.340 -0.022 0.000 0.281 120 Q C -2.060 173.925 176.000 -0.025 0.000 1.067 120 Q CA -2.015 53.768 55.803 -0.034 0.000 0.809 120 Q CB 5.163 33.882 28.738 -0.032 0.000 1.418 120 Q HN 0.601 8.828 8.270 -0.071 0.000 0.411 121 V N 5.004 124.917 119.914 -0.003 0.000 2.470 121 V HA -0.075 4.054 4.120 0.015 0.000 0.276 121 V C -1.353 174.751 176.094 0.017 0.000 1.040 121 V CA -0.259 62.052 62.300 0.018 0.000 1.008 121 V CB 0.735 32.579 31.823 0.035 0.000 0.990 121 V HN 0.480 8.672 8.190 0.002 0.000 0.477 122 M N 8.378 127.985 119.600 0.012 0.000 2.251 122 M HA -0.104 4.318 4.480 -0.097 0.000 0.346 122 M C -1.808 174.482 176.300 -0.017 0.000 1.499 122 M CA 0.752 56.002 55.300 -0.082 0.000 1.128 122 M CB 0.118 32.577 32.600 -0.235 0.000 1.809 122 M HN 0.248 8.453 8.290 0.047 0.113 0.464 123 Q N 7.218 127.021 119.800 0.006 0.000 2.256 123 Q HA 0.214 4.607 4.340 0.089 0.000 0.257 123 Q C -0.799 175.301 176.000 0.167 0.000 0.936 123 Q CA -1.058 54.793 55.803 0.080 0.000 0.903 123 Q CB 2.740 31.519 28.738 0.070 0.000 1.263 123 Q HN 0.109 8.369 8.270 -0.016 0.000 0.440 124 T N 2.647 117.293 114.554 0.153 0.000 2.749 124 T HA -0.059 4.619 4.350 0.306 -0.144 0.295 124 T C 0.327 175.075 174.700 0.079 0.000 0.936 124 T CA -0.350 61.839 62.100 0.148 0.000 1.060 124 T CB -0.102 68.770 68.868 0.007 0.000 0.904 124 T HN 0.233 8.532 8.240 0.098 0.000 0.500 125 G N 7.096 115.942 108.800 0.077 0.000 2.428 125 G HA2 -0.324 3.648 3.960 0.020 0.000 0.199 125 G HA3 -0.324 3.658 3.960 0.038 0.000 0.199 125 G C -1.231 173.707 174.900 0.063 0.000 1.005 125 G CA -0.139 44.988 45.100 0.046 0.000 0.671 125 G HN 0.983 9.225 8.290 0.109 0.114 0.485 126 D N 1.460 121.915 120.400 0.091 0.000 2.340 126 D HA 0.227 4.907 4.640 0.068 0.000 0.251 126 D C -1.798 174.569 176.300 0.111 0.000 1.080 126 D CA -1.853 52.199 54.000 0.087 0.000 0.971 126 D CB 2.131 42.979 40.800 0.081 0.000 1.137 126 D HN -0.539 7.836 8.370 0.113 0.063 0.475 127 E N -1.249 119.011 120.200 0.100 0.000 2.166 127 E HA 0.366 4.864 4.350 0.135 -0.067 0.275 127 E C -0.804 175.876 176.600 0.133 0.000 0.941 127 E CA -1.230 55.239 56.400 0.115 0.000 0.784 127 E CB 2.174 31.929 29.700 0.091 0.000 1.115 127 E HN 0.116 8.527 8.360 0.084 0.000 0.399 128 I N 3.996 124.666 120.570 0.166 0.000 2.315 128 I HA 0.247 4.641 4.170 0.162 -0.127 0.291 128 I C -0.929 175.305 176.117 0.195 0.000 1.006 128 I CA -0.766 60.645 61.300 0.185 0.000 1.265 128 I CB 0.941 39.087 38.000 0.244 0.000 1.387 128 I HN 0.974 9.188 8.210 0.177 0.103 0.475 129 Q N 7.733 127.654 119.800 0.203 0.000 2.337 129 Q HA 0.375 4.981 4.340 0.193 -0.151 0.255 129 Q C -0.197 175.962 176.000 0.265 0.000 0.997 129 Q CA -1.958 53.978 55.803 0.223 0.000 0.925 129 Q CB -0.101 28.775 28.738 0.230 0.000 1.212 129 Q HN 0.926 9.215 8.270 0.204 0.104 0.436 130 I N -0.025 120.707 120.570 0.270 0.000 2.310 130 I HA 0.392 4.774 4.170 0.353 0.000 0.287 130 I C 0.148 176.463 176.117 0.330 0.000 1.073 130 I CA -1.347 60.155 61.300 0.335 0.000 1.216 130 I CB -1.418 36.754 38.000 0.288 0.000 1.415 130 I HN 0.051 8.413 8.210 0.254 0.000 0.480 131 G N 10.211 119.193 108.800 0.302 0.000 2.675 131 G HA2 -0.504 3.822 3.960 0.210 0.000 0.312 131 G HA3 -0.504 3.567 3.960 0.185 0.000 0.312 131 G C -1.075 173.856 174.900 0.051 0.000 1.186 131 G CA 1.384 46.601 45.100 0.194 0.000 0.965 131 G HN 0.614 9.078 8.290 0.289 0.000 0.548 132 K N 3.946 124.209 120.400 -0.229 0.000 2.354 132 K HA 0.093 4.311 4.320 -0.170 0.000 0.194 132 K C -0.100 176.300 176.600 -0.332 0.000 1.045 132 K CA -0.156 55.919 56.287 -0.354 0.000 1.026 132 K CB 1.292 33.455 32.500 -0.562 0.000 0.866 132 K HN -0.018 8.007 8.250 -0.375 0.000 0.530 133 F N -1.381 118.615 119.950 0.077 0.000 2.375 133 F HA -0.058 4.495 4.527 0.043 0.000 0.313 133 F C -0.647 175.195 175.800 0.070 0.000 1.176 133 F CA -0.211 57.822 58.000 0.056 0.000 1.142 133 F CB 0.859 39.880 39.000 0.035 0.000 1.275 133 F HN -0.517 7.629 8.300 -0.178 0.047 0.544 134 R N -1.866 118.794 120.500 0.267 0.000 2.476 134 R HA 0.451 4.891 4.340 0.167 0.000 0.305 134 R C -2.280 174.103 176.300 0.140 0.000 0.965 134 R CA -1.146 55.056 56.100 0.169 0.000 0.867 134 R CB 2.135 32.508 30.300 0.120 0.000 1.176 134 R HN 0.783 9.240 8.270 0.311 0.000 0.447 135 L N 4.976 126.284 121.223 0.141 0.000 2.381 135 L HA 0.689 5.172 4.340 0.079 -0.096 0.268 135 L C -2.796 174.149 176.870 0.125 0.000 0.997 135 L CA -1.500 53.409 54.840 0.115 0.000 0.818 135 L CB 4.319 46.456 42.059 0.130 0.000 1.310 135 L HN 0.612 8.940 8.230 0.162 0.000 0.416 136 V N 2.964 122.936 119.914 0.097 0.000 2.540 136 V HA 0.318 4.522 4.120 0.140 0.000 0.302 136 V C -2.137 174.029 176.094 0.120 0.000 1.035 136 V CA -1.306 61.058 62.300 0.107 0.000 0.873 136 V CB 2.531 34.388 31.823 0.057 0.000 0.992 136 V HN 1.072 9.300 8.190 0.064 0.000 0.428 137 F N 8.644 128.598 119.950 0.007 0.000 2.415 137 F HA 0.357 4.857 4.527 -0.045 0.000 0.348 137 F C -2.481 173.292 175.800 -0.046 0.000 1.119 137 F CA -1.134 56.852 58.000 -0.023 0.000 1.069 137 F CB 2.841 41.846 39.000 0.009 0.000 1.124 137 F HN -0.038 8.426 8.300 0.274 0.000 0.472 138 L N 6.131 127.053 121.223 -0.503 0.000 2.301 138 L HA 0.485 4.820 4.340 -0.143 -0.080 0.264 138 L C -1.334 175.268 176.870 -0.447 0.000 1.016 138 L CA -2.526 52.124 54.840 -0.317 0.000 0.821 138 L CB 3.836 45.769 42.059 -0.210 0.000 1.346 138 L HN 0.899 8.497 8.230 -0.874 0.108 0.429 139 A N 0.235 122.907 122.820 -0.246 0.000 2.444 139 A HA 0.051 4.195 4.320 -0.294 0.000 0.273 139 A C -0.245 177.212 177.584 -0.212 0.000 1.136 139 A CA 0.133 52.035 52.037 -0.224 0.000 0.799 139 A CB 0.018 18.950 19.000 -0.113 0.000 1.081 139 A HN 0.236 8.291 8.150 -0.158 0.000 0.509 140 G N 2.147 110.808 108.800 -0.232 0.000 2.489 140 G HA2 0.126 3.978 3.960 -0.180 0.000 0.271 140 G HA3 0.126 3.988 3.960 -0.163 0.000 0.271 140 G C -2.569 172.277 174.900 -0.090 0.000 1.427 140 G CA -1.430 43.570 45.100 -0.167 0.000 1.057 140 G HN -0.083 8.039 8.290 -0.280 0.000 0.532 141 P HA -0.036 4.361 4.420 -0.038 0.000 0.282 141 P C -2.136 175.158 177.300 -0.009 0.000 1.262 141 P CA -0.030 63.048 63.100 -0.036 0.000 0.773 141 P CB 0.226 31.904 31.700 -0.036 0.000 0.879 142 A N 4.968 127.786 122.820 -0.004 0.000 2.322 142 A HA 0.343 4.677 4.320 0.023 0.000 0.327 142 A C -1.401 176.186 177.584 0.005 0.000 1.394 142 A CA -0.901 51.143 52.037 0.013 0.000 0.921 142 A CB 0.768 19.780 19.000 0.020 0.000 1.153 142 A HN 0.259 8.401 8.150 -0.013 0.000 0.523 143 E N 0.000 120.203 120.200 0.005 0.000 2.725 143 E HA 0.000 4.350 4.350 0.000 0.000 0.291 143 E CA 0.000 56.400 56.400 0.000 0.000 0.976 143 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 143 E HN 0.000 8.366 8.360 0.010 0.000 0.440