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 2a5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPAAGSSME PSADWLATAA ARGRVEEVRA LLEAGALPNA PNSYGRRPIQ DATA SEQUENCE VMMMGSARVA ELLLLHGAEP NCADPATLTR PVHDAAREGF LDTLVVLHRA DATA SEQUENCE GARLDVRDAW GRLPVDLAEE LGHRDVARYL RAAAGGTRGS NHARIDAAEG DATA SEQUENCE PSDIPD 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 5.865 126.063 120.200 -0.003 0.000 2.734 2 E HA -0.097 4.253 4.350 -0.001 0.000 0.235 2 E C -1.417 175.182 176.600 -0.003 0.000 1.107 2 E CA -0.879 55.519 56.400 -0.002 0.000 0.951 2 E CB 0.181 29.880 29.700 -0.002 0.000 0.955 2 E HN 0.174 8.532 8.360 -0.003 0.000 0.515 3 P HA 0.086 4.502 4.420 -0.006 0.000 0.332 3 P C -1.083 176.216 177.300 -0.001 0.000 1.298 3 P CA -1.162 61.936 63.100 -0.003 0.000 0.755 3 P CB 0.694 32.393 31.700 -0.002 0.000 1.465 4 A N -3.846 118.973 122.820 -0.001 0.000 3.002 4 A HA -0.392 3.930 4.320 0.004 0.000 0.272 4 A C -1.272 176.311 177.584 -0.000 0.000 1.421 4 A CA 0.761 52.799 52.037 0.002 0.000 0.766 4 A CB -1.143 17.860 19.000 0.005 0.000 1.034 4 A HN 0.237 8.386 8.150 -0.002 0.000 0.541 5 A N -2.209 120.608 122.820 -0.005 0.000 3.518 5 A HA 0.000 4.317 4.320 -0.005 0.000 0.197 5 A C 0.445 178.023 177.584 -0.010 0.000 1.324 5 A CA 0.767 52.800 52.037 -0.006 0.000 1.222 5 A CB 0.119 19.117 19.000 -0.004 0.000 0.894 5 A HN -0.218 7.927 8.150 -0.007 0.000 0.411 6 G N -1.658 107.136 108.800 -0.011 0.000 2.944 6 G HA2 0.177 4.128 3.960 -0.015 0.000 0.220 6 G HA3 0.177 4.130 3.960 -0.012 0.000 0.220 6 G C 0.171 175.061 174.900 -0.017 0.000 1.100 6 G CA -0.069 45.023 45.100 -0.014 0.000 0.780 6 G HN 0.529 8.814 8.290 -0.009 0.000 0.539 7 S N 1.353 117.043 115.700 -0.017 0.000 2.074 7 S HA -0.144 4.315 4.470 -0.020 0.000 0.169 7 S C 0.693 175.275 174.600 -0.030 0.000 1.394 7 S CA -0.022 58.166 58.200 -0.020 0.000 1.971 7 S CB 0.677 63.867 63.200 -0.015 0.000 0.449 7 S HN -0.635 7.667 8.310 -0.013 0.000 0.364 8 S N -0.303 115.376 115.700 -0.035 0.000 4.159 8 S HA -0.464 3.968 4.470 -0.062 0.000 0.539 8 S C 0.237 174.798 174.600 -0.065 0.000 1.863 8 S CA 2.668 60.834 58.200 -0.056 0.000 4.247 8 S CB -0.828 62.338 63.200 -0.057 0.000 0.246 8 S HN 0.064 8.357 8.310 -0.028 0.000 0.455 9 M N -1.341 118.222 119.600 -0.061 0.000 2.545 9 M HA -0.353 4.094 4.480 -0.056 0.000 0.192 9 M C -1.201 175.051 176.300 -0.081 0.000 0.512 9 M CA 0.995 56.258 55.300 -0.060 0.000 0.508 9 M CB -0.991 31.582 32.600 -0.046 0.000 1.844 9 M HN -0.256 8.000 8.290 -0.056 0.000 0.756 10 E N 0.413 120.546 120.200 -0.111 0.000 2.180 10 E HA 0.193 4.460 4.350 -0.138 0.000 0.283 10 E C -0.936 175.561 176.600 -0.173 0.000 1.061 10 E CA -2.218 54.087 56.400 -0.158 0.000 0.861 10 E CB 1.036 30.603 29.700 -0.222 0.000 1.056 10 E HN -0.264 7.993 8.360 -0.110 0.036 0.407 11 P HA 0.231 4.583 4.420 -0.113 0.000 0.230 11 P C -0.188 176.998 177.300 -0.188 0.000 1.791 11 P CA -0.718 62.305 63.100 -0.130 0.000 1.020 11 P CB -0.847 30.801 31.700 -0.086 0.000 1.977 12 S N 4.081 119.609 115.700 -0.287 0.000 2.577 12 S HA -0.433 3.586 4.470 -0.753 0.000 0.274 12 S C 0.377 174.817 174.600 -0.266 0.000 0.970 12 S CA 2.219 60.132 58.200 -0.478 0.000 0.965 12 S CB -0.824 62.088 63.200 -0.480 0.000 0.738 12 S HN 0.569 8.657 8.310 -0.268 0.062 0.537 13 A N 0.815 123.552 122.820 -0.138 0.000 1.969 13 A HA -0.257 4.054 4.320 -0.014 0.000 0.218 13 A C 1.536 179.132 177.584 0.020 0.000 1.169 13 A CA 2.672 54.687 52.037 -0.037 0.000 0.635 13 A CB -0.269 18.715 19.000 -0.027 0.000 0.810 13 A HN 0.682 8.535 8.150 -0.140 0.213 0.445 14 D N -0.938 119.456 120.400 -0.009 0.000 2.172 14 D HA -0.255 4.593 4.640 0.090 -0.154 0.196 14 D C 1.802 178.262 176.300 0.266 0.000 0.999 14 D CA 4.418 58.475 54.000 0.095 0.000 0.856 14 D CB -0.360 40.472 40.800 0.053 0.000 0.934 14 D HN -0.471 7.831 8.370 -0.086 0.017 0.453 15 W N -1.065 120.235 121.300 0.001 0.000 2.354 15 W HA -0.173 4.489 4.660 0.003 0.000 0.315 15 W C 2.497 179.009 176.519 -0.012 0.000 1.206 15 W CA 2.753 60.096 57.345 -0.004 0.000 1.290 15 W CB -0.708 28.745 29.460 -0.011 0.000 1.152 15 W HN -0.647 7.609 8.180 0.152 0.015 0.489 16 L N -3.604 117.755 121.223 0.227 0.000 2.189 16 L HA -0.317 4.067 4.340 0.073 0.000 0.214 16 L C 1.669 178.580 176.870 0.068 0.000 1.097 16 L CA 2.978 57.874 54.840 0.094 0.000 0.764 16 L CB -1.231 40.852 42.059 0.041 0.000 0.900 16 L HN -0.711 7.660 8.230 0.235 0.000 0.436 17 A N -0.669 122.209 122.820 0.097 0.000 1.871 17 A HA 0.108 4.457 4.320 0.047 0.000 0.211 17 A C 1.755 179.387 177.584 0.080 0.000 1.207 17 A CA 2.198 54.283 52.037 0.079 0.000 0.620 17 A CB 0.029 19.091 19.000 0.104 0.000 0.860 17 A HN -0.268 7.805 8.150 0.134 0.157 0.450 18 T N 1.240 115.869 114.554 0.126 0.000 2.684 18 T HA -0.471 3.934 4.350 0.092 0.000 0.267 18 T C 2.011 176.725 174.700 0.023 0.000 1.036 18 T CA 3.882 66.038 62.100 0.094 0.000 1.148 18 T CB -0.902 68.047 68.868 0.134 0.000 0.863 18 T HN 0.582 8.802 8.240 0.175 0.125 0.436 19 A N -0.009 122.819 122.820 0.014 0.000 1.908 19 A HA -0.307 3.977 4.320 -0.060 0.000 0.218 19 A C 1.609 179.176 177.584 -0.029 0.000 1.181 19 A CA 2.954 54.972 52.037 -0.030 0.000 0.627 19 A CB -1.111 17.874 19.000 -0.025 0.000 0.818 19 A HN 0.672 8.735 8.150 0.058 0.122 0.445 20 A N -1.420 121.391 122.820 -0.016 0.000 1.877 20 A HA -0.296 3.994 4.320 -0.050 0.000 0.216 20 A C 2.256 179.809 177.584 -0.052 0.000 1.186 20 A CA 2.683 54.696 52.037 -0.039 0.000 0.620 20 A CB -0.788 18.195 19.000 -0.030 0.000 0.822 20 A HN -0.561 7.515 8.150 0.007 0.078 0.443 21 A N -2.132 120.663 122.820 -0.042 0.000 1.978 21 A HA -0.364 3.983 4.320 -0.079 -0.074 0.220 21 A C 1.291 178.838 177.584 -0.061 0.000 1.170 21 A CA 2.380 54.378 52.037 -0.064 0.000 0.636 21 A CB -0.390 18.569 19.000 -0.069 0.000 0.810 21 A HN 0.372 8.400 8.150 -0.020 0.110 0.448 22 R N -3.716 116.754 120.500 -0.049 0.000 2.363 22 R HA -0.089 4.223 4.340 -0.047 0.000 0.236 22 R C -0.176 176.096 176.300 -0.046 0.000 0.966 22 R CA -1.009 55.062 56.100 -0.048 0.000 1.100 22 R CB -0.200 30.071 30.300 -0.049 0.000 1.125 22 R HN -0.266 7.845 8.270 -0.041 0.134 0.514 23 G N -0.997 107.772 108.800 -0.052 0.000 2.323 23 G HA2 -0.412 3.509 3.960 -0.065 0.000 0.292 23 G HA3 -0.412 3.525 3.960 -0.039 0.000 0.292 23 G C -0.583 174.291 174.900 -0.043 0.000 1.040 23 G CA 0.504 45.574 45.100 -0.050 0.000 0.942 23 G HN 0.072 8.126 8.290 -0.059 0.200 0.506 24 R N -0.473 119.999 120.500 -0.047 0.000 2.471 24 R HA 0.262 4.577 4.340 -0.040 0.000 0.292 24 R C -0.613 175.663 176.300 -0.040 0.000 1.192 24 R CA -1.540 54.534 56.100 -0.044 0.000 1.257 24 R CB -0.369 29.898 30.300 -0.055 0.000 1.130 24 R HN 0.106 8.246 8.270 -0.049 0.100 0.558 25 V N 5.822 125.715 119.914 -0.035 0.000 2.270 25 V HA -0.479 3.619 4.120 -0.037 0.000 0.245 25 V C 1.355 177.434 176.094 -0.026 0.000 1.043 25 V CA 3.038 65.320 62.300 -0.031 0.000 1.014 25 V CB 0.117 31.925 31.823 -0.024 0.000 0.645 25 V HN 0.085 8.256 8.190 -0.032 0.000 0.447 26 E N -0.808 119.379 120.200 -0.022 0.000 2.070 26 E HA -0.492 3.849 4.350 -0.014 0.000 0.197 26 E C 2.253 178.839 176.600 -0.022 0.000 1.004 26 E CA 3.643 60.032 56.400 -0.019 0.000 0.805 26 E CB -0.768 28.920 29.700 -0.020 0.000 0.744 26 E HN 0.463 8.810 8.360 -0.022 0.000 0.451 27 E N -1.432 118.748 120.200 -0.032 0.000 2.038 27 E HA -0.268 4.061 4.350 -0.035 0.000 0.195 27 E C 2.237 178.831 176.600 -0.011 0.000 1.000 27 E CA 3.051 59.431 56.400 -0.034 0.000 0.803 27 E CB -0.641 29.021 29.700 -0.063 0.000 0.750 27 E HN -0.093 8.242 8.360 -0.037 0.003 0.448 28 V N -0.713 119.192 119.914 -0.016 0.000 2.358 28 V HA -0.468 3.656 4.120 0.007 0.000 0.246 28 V C 2.107 178.176 176.094 -0.041 0.000 1.047 28 V CA 3.714 66.004 62.300 -0.016 0.000 1.035 28 V CB -0.760 31.047 31.823 -0.026 0.000 0.658 28 V HN -0.570 7.605 8.190 -0.025 0.000 0.452 29 R N -0.287 120.192 120.500 -0.035 0.000 2.113 29 R HA -0.502 3.811 4.340 -0.047 0.000 0.244 29 R C 2.370 178.650 176.300 -0.033 0.000 1.142 29 R CA 3.355 59.434 56.100 -0.035 0.000 0.953 29 R CB -0.548 29.743 30.300 -0.015 0.000 0.860 29 R HN 0.662 8.801 8.270 -0.028 0.113 0.438 30 A N -1.613 121.199 122.820 -0.013 0.000 1.930 30 A HA -0.072 4.251 4.320 0.005 0.000 0.215 30 A C 1.829 179.417 177.584 0.007 0.000 1.176 30 A CA 2.294 54.332 52.037 0.002 0.000 0.632 30 A CB -0.202 18.805 19.000 0.012 0.000 0.819 30 A HN -0.554 7.589 8.150 -0.011 0.000 0.445 31 L N -1.182 120.052 121.223 0.018 0.000 1.944 31 L HA -0.453 3.942 4.340 0.092 0.000 0.218 31 L C 2.509 179.365 176.870 -0.022 0.000 1.075 31 L CA 3.142 58.011 54.840 0.049 0.000 0.767 31 L CB -0.195 41.921 42.059 0.096 0.000 0.890 31 L HN -0.021 8.159 8.230 0.015 0.059 0.434 32 L N -2.113 119.044 121.223 -0.110 0.000 2.081 32 L HA -0.403 3.893 4.340 -0.193 -0.071 0.212 32 L C 2.690 179.404 176.870 -0.260 0.000 1.080 32 L CA 3.070 57.738 54.840 -0.286 0.000 0.754 32 L CB -0.121 41.620 42.059 -0.530 0.000 0.893 32 L HN -0.134 8.039 8.230 -0.096 0.000 0.433 33 E N -1.484 118.626 120.200 -0.151 0.000 2.409 33 E HA -0.248 4.190 4.350 0.145 0.000 0.198 33 E C 0.376 177.004 176.600 0.048 0.000 1.024 33 E CA 2.020 58.435 56.400 0.026 0.000 0.861 33 E CB 0.006 29.727 29.700 0.036 0.000 0.788 33 E HN -0.496 7.770 8.360 -0.141 0.009 0.521 34 A N -3.286 119.546 122.820 0.021 0.000 2.169 34 A HA 0.158 4.500 4.320 0.037 0.000 0.210 34 A C 0.185 177.786 177.584 0.028 0.000 1.168 34 A CA 0.476 52.533 52.037 0.032 0.000 0.813 34 A CB 1.212 20.234 19.000 0.037 0.000 0.861 34 A HN 0.083 8.016 8.150 -0.006 0.213 0.481 35 G N -3.883 104.931 108.800 0.024 0.000 2.834 35 G HA2 -0.197 3.790 3.960 0.045 0.000 0.217 35 G HA3 -0.197 3.767 3.960 0.008 0.000 0.217 35 G C -1.160 173.740 174.900 -0.001 0.000 0.974 35 G CA -0.144 44.968 45.100 0.021 0.000 0.826 35 G HN -0.513 7.663 8.290 0.011 0.120 0.584 36 A N 0.902 123.713 122.820 -0.016 0.000 2.548 36 A HA -0.139 4.157 4.320 -0.039 0.000 0.247 36 A C -0.550 177.029 177.584 -0.009 0.000 1.067 36 A CA 0.785 52.807 52.037 -0.026 0.000 0.757 36 A CB 0.358 19.339 19.000 -0.031 0.000 0.996 36 A HN -0.540 7.596 8.150 -0.023 0.000 0.504 37 L N 2.816 124.031 121.223 -0.013 0.000 2.499 37 L HA -0.012 4.341 4.340 0.022 0.000 0.273 37 L C -0.167 176.717 176.870 0.024 0.000 1.195 37 L CA -1.540 53.304 54.840 0.007 0.000 0.882 37 L CB 1.075 43.126 42.059 -0.012 0.000 1.133 37 L HN 0.016 8.225 8.230 -0.035 0.000 0.483 38 P HA -0.074 4.382 4.420 0.061 0.000 0.218 38 P C -0.563 176.760 177.300 0.040 0.000 1.152 38 P CA 1.985 65.122 63.100 0.062 0.000 0.826 38 P CB 0.597 32.353 31.700 0.094 0.000 0.790 39 N N -1.786 116.932 118.700 0.029 0.000 3.012 39 N HA 0.192 5.135 4.740 0.024 -0.188 0.270 39 N C -1.470 174.047 175.510 0.012 0.000 1.469 39 N CA -1.025 52.038 53.050 0.021 0.000 0.928 39 N CB 0.450 38.949 38.487 0.020 0.000 1.219 39 N HN 0.041 8.439 8.380 0.029 0.000 0.492 40 A N 1.573 124.399 122.820 0.011 0.000 2.312 40 A HA 0.394 4.710 4.320 -0.007 0.000 0.326 40 A C -2.406 175.181 177.584 0.004 0.000 1.172 40 A CA -2.911 49.126 52.037 -0.000 0.000 0.821 40 A CB 0.428 19.424 19.000 -0.007 0.000 1.166 40 A HN -0.230 7.929 8.150 0.016 0.000 0.493 41 P HA 0.099 4.522 4.420 0.005 0.000 0.282 41 P C -1.387 175.906 177.300 -0.012 0.000 1.274 41 P CA -0.719 62.378 63.100 -0.005 0.000 0.770 41 P CB 0.418 32.110 31.700 -0.014 0.000 0.867 42 N N 3.364 122.065 118.700 0.001 0.000 2.491 42 N HA 0.228 4.949 4.740 -0.031 0.000 0.279 42 N C 1.264 176.713 175.510 -0.102 0.000 1.236 42 N CA -0.813 52.225 53.050 -0.019 0.000 0.982 42 N CB 2.537 41.071 38.487 0.078 0.000 1.194 42 N HN 0.225 8.616 8.380 0.019 0.000 0.582 43 S N 0.593 116.127 115.700 -0.276 0.000 2.558 43 S HA 0.067 4.409 4.470 -0.213 0.000 0.217 43 S C -0.160 174.192 174.600 -0.414 0.000 0.975 43 S CA 2.251 60.225 58.200 -0.376 0.000 0.912 43 S CB 0.257 63.148 63.200 -0.515 0.000 0.776 43 S HN 0.555 8.665 8.310 -0.334 0.000 0.526 44 Y N -0.111 120.192 120.300 0.004 0.000 2.468 44 Y HA 0.071 4.621 4.550 0.000 0.000 0.268 44 Y C 0.052 175.951 175.900 -0.002 0.000 1.177 44 Y CA -1.730 56.370 58.100 0.000 0.000 1.265 44 Y CB -1.000 37.459 38.460 -0.001 0.000 1.103 44 Y HN -0.516 7.604 8.280 -0.167 0.060 0.522 45 G N -1.367 107.486 108.800 0.089 0.000 2.233 45 G HA2 -0.490 3.491 3.960 0.036 0.000 0.270 45 G HA3 -0.490 3.502 3.960 0.053 0.000 0.270 45 G C -0.873 174.070 174.900 0.071 0.000 1.011 45 G CA 0.714 45.850 45.100 0.060 0.000 0.762 45 G HN -0.478 7.757 8.290 0.029 0.073 0.511 46 R N -2.313 118.249 120.500 0.105 0.000 2.778 46 R HA 0.208 4.576 4.340 0.046 0.000 0.277 46 R C -0.573 175.764 176.300 0.063 0.000 0.977 46 R CA -1.738 54.406 56.100 0.074 0.000 0.950 46 R CB 2.571 32.920 30.300 0.083 0.000 1.165 46 R HN -0.402 7.914 8.270 0.151 0.045 0.474 47 R N 0.592 121.115 120.500 0.039 0.000 2.822 47 R HA 0.052 4.412 4.340 0.035 0.000 0.277 47 R C -0.239 176.084 176.300 0.037 0.000 1.102 47 R CA -1.845 54.275 56.100 0.034 0.000 1.207 47 R CB -1.365 28.949 30.300 0.024 0.000 1.139 47 R HN 0.289 8.576 8.270 0.028 0.000 0.557 48 P HA 0.048 4.495 4.420 0.046 0.000 0.233 48 P C -0.114 177.194 177.300 0.014 0.000 1.167 48 P CA 2.238 65.357 63.100 0.032 0.000 0.770 48 P CB 0.406 32.124 31.700 0.029 0.000 0.837 49 I N -2.851 117.723 120.570 0.006 0.000 3.445 49 I HA -0.159 3.995 4.170 -0.027 0.000 0.288 49 I C 1.092 177.193 176.117 -0.026 0.000 1.198 49 I CA 1.368 62.658 61.300 -0.016 0.000 1.417 49 I CB 0.290 38.285 38.000 -0.009 0.000 1.205 49 I HN -0.458 7.705 8.210 0.013 0.055 0.448 50 Q N -1.071 118.722 119.800 -0.011 0.000 2.308 50 Q HA -0.288 4.088 4.340 -0.018 -0.048 0.209 50 Q C 0.251 176.228 176.000 -0.038 0.000 0.985 50 Q CA 2.694 58.486 55.803 -0.018 0.000 0.881 50 Q CB -0.157 28.578 28.738 -0.005 0.000 0.917 50 Q HN -0.022 8.249 8.270 0.002 0.000 0.443 51 V N -1.292 118.601 119.914 -0.035 0.000 2.933 51 V HA 0.115 4.180 4.120 -0.091 0.000 0.374 51 V C -1.575 174.481 176.094 -0.064 0.000 1.321 51 V CA -1.637 60.625 62.300 -0.064 0.000 1.290 51 V CB -0.443 31.353 31.823 -0.045 0.000 1.346 51 V HN -0.740 7.390 8.190 -0.016 0.050 0.560 52 M N -4.060 115.496 119.600 -0.073 0.000 2.738 52 M HA 0.309 4.788 4.480 -0.066 -0.038 0.295 52 M C 0.195 176.427 176.300 -0.114 0.000 1.266 52 M CA -0.602 54.647 55.300 -0.086 0.000 0.985 52 M CB 0.701 33.244 32.600 -0.095 0.000 1.365 52 M HN -0.333 7.844 8.290 -0.075 0.068 0.492 53 M N -1.808 117.731 119.600 -0.102 0.000 2.868 53 M HA -0.407 4.023 4.480 -0.082 0.000 0.169 53 M C -0.983 175.248 176.300 -0.116 0.000 0.664 53 M CA 1.873 57.115 55.300 -0.097 0.000 0.646 53 M CB -1.487 31.060 32.600 -0.088 0.000 2.344 53 M HN -0.095 8.048 8.290 -0.096 0.089 0.274 54 M N -6.512 112.982 119.600 -0.176 0.000 2.703 54 M HA -0.306 3.981 4.480 -0.322 0.000 0.186 54 M C -0.421 175.698 176.300 -0.301 0.000 0.582 54 M CA 1.028 56.185 55.300 -0.238 0.000 0.578 54 M CB -2.172 30.365 32.600 -0.104 0.000 2.115 54 M HN 0.092 8.136 8.290 -0.176 0.141 0.611 55 G N -4.820 103.792 108.800 -0.312 0.000 3.441 55 G HA2 0.236 4.394 3.960 0.329 0.000 0.263 55 G HA3 0.236 4.231 3.960 0.058 0.000 0.263 55 G C -0.641 174.122 174.900 -0.228 0.000 1.014 55 G CA -0.274 44.790 45.100 -0.059 0.000 0.833 55 G HN -0.481 7.599 8.290 -0.276 0.044 0.514 56 S N 0.946 116.225 115.700 -0.700 0.000 2.423 56 S HA 0.152 4.560 4.470 -0.105 0.000 0.213 56 S C -0.498 173.799 174.600 -0.504 0.000 1.131 56 S CA -0.869 57.092 58.200 -0.399 0.000 1.155 56 S CB 1.186 64.293 63.200 -0.154 0.000 1.202 56 S HN -0.502 7.272 8.310 -0.797 0.058 0.441 57 A N 7.302 129.787 122.820 -0.558 0.000 2.024 57 A HA -0.222 3.891 4.320 -0.346 0.000 0.220 57 A C 1.729 179.254 177.584 -0.098 0.000 1.164 57 A CA 2.540 54.427 52.037 -0.250 0.000 0.643 57 A CB -0.173 18.875 19.000 0.080 0.000 0.806 57 A HN 0.617 8.451 8.150 -0.526 0.000 0.451 58 R N -2.533 117.935 120.500 -0.052 0.000 2.103 58 R HA -0.401 3.939 4.340 -0.000 0.000 0.242 58 R C 2.109 178.385 176.300 -0.041 0.000 1.142 58 R CA 3.618 59.705 56.100 -0.022 0.000 0.960 58 R CB -0.533 29.764 30.300 -0.006 0.000 0.858 58 R HN 0.190 8.402 8.270 -0.036 0.036 0.439 59 V N -0.759 119.110 119.914 -0.075 0.000 2.255 59 V HA -0.481 3.609 4.120 -0.050 0.000 0.247 59 V C 1.424 177.485 176.094 -0.055 0.000 1.051 59 V CA 4.066 66.325 62.300 -0.068 0.000 1.018 59 V CB -0.479 31.286 31.823 -0.096 0.000 0.641 59 V HN -0.486 7.639 8.190 -0.104 0.003 0.445 60 A N -2.037 120.737 122.820 -0.076 0.000 1.917 60 A HA -0.428 3.871 4.320 -0.034 0.000 0.219 60 A C 2.198 179.778 177.584 -0.007 0.000 1.182 60 A CA 3.201 55.212 52.037 -0.044 0.000 0.633 60 A CB -1.047 17.913 19.000 -0.066 0.000 0.819 60 A HN -0.490 7.588 8.150 -0.121 0.000 0.448 61 E N -0.841 119.356 120.200 -0.005 0.000 2.013 61 E HA -0.380 3.987 4.350 0.029 0.000 0.202 61 E C 1.992 178.620 176.600 0.047 0.000 1.018 61 E CA 3.254 59.668 56.400 0.023 0.000 0.834 61 E CB -0.090 29.621 29.700 0.019 0.000 0.770 61 E HN -0.408 7.847 8.360 -0.023 0.092 0.459 62 L N 0.122 121.370 121.223 0.041 0.000 1.978 62 L HA -0.445 3.977 4.340 0.136 0.000 0.218 62 L C 2.161 179.087 176.870 0.092 0.000 1.075 62 L CA 3.571 58.453 54.840 0.070 0.000 0.767 62 L CB -0.105 41.951 42.059 -0.005 0.000 0.890 62 L HN -0.657 7.584 8.230 0.019 0.000 0.434 63 L N -2.533 118.708 121.223 0.030 0.000 1.944 63 L HA -0.549 3.810 4.340 0.032 0.000 0.218 63 L C 2.383 179.309 176.870 0.093 0.000 1.075 63 L CA 3.533 58.400 54.840 0.045 0.000 0.767 63 L CB -0.257 41.808 42.059 0.010 0.000 0.890 63 L HN -0.345 7.886 8.230 0.001 0.000 0.434 64 L N -1.709 119.551 121.223 0.062 0.000 1.997 64 L HA -0.491 3.882 4.340 0.055 0.000 0.216 64 L C 2.077 178.992 176.870 0.074 0.000 1.074 64 L CA 3.185 58.061 54.840 0.060 0.000 0.763 64 L CB 0.149 42.235 42.059 0.045 0.000 0.890 64 L HN 0.283 8.419 8.230 0.039 0.117 0.434 65 L N -6.182 115.090 121.223 0.082 0.000 2.261 65 L HA -0.306 4.056 4.340 0.037 0.000 0.216 65 L C 1.290 178.191 176.870 0.051 0.000 1.114 65 L CA 2.877 57.755 54.840 0.063 0.000 0.777 65 L CB -0.285 41.817 42.059 0.071 0.000 0.910 65 L HN 0.193 8.359 8.230 0.081 0.113 0.440 66 H N -2.360 116.717 119.070 0.012 0.000 2.497 66 H HA 0.050 4.612 4.556 0.011 0.000 0.282 66 H C 0.503 175.837 175.328 0.011 0.000 1.003 66 H CA 1.346 57.401 56.048 0.011 0.000 1.307 66 H CB 1.446 31.215 29.762 0.012 0.000 1.437 66 H HN -0.197 8.067 8.280 0.250 0.166 0.544 67 G N -2.590 106.281 108.800 0.118 0.000 2.263 67 G HA2 -0.222 3.766 3.960 0.047 0.000 0.207 67 G HA3 -0.222 3.775 3.960 0.061 0.000 0.207 67 G C -1.542 173.397 174.900 0.064 0.000 1.072 67 G CA -0.314 44.826 45.100 0.068 0.000 0.800 67 G HN 0.006 8.170 8.290 0.129 0.203 0.491 68 A N -0.153 122.706 122.820 0.064 0.000 2.227 68 A HA -0.039 4.496 4.320 0.044 -0.188 0.279 68 A C -0.308 177.299 177.584 0.037 0.000 1.367 68 A CA -0.112 51.953 52.037 0.046 0.000 0.824 68 A CB 0.851 19.875 19.000 0.039 0.000 1.214 68 A HN -0.565 7.546 8.150 0.074 0.083 0.514 69 E N -1.681 118.538 120.200 0.031 0.000 3.588 69 E HA 0.255 4.622 4.350 0.029 0.000 0.213 69 E C -1.606 175.012 176.600 0.029 0.000 1.168 69 E CA -2.961 53.456 56.400 0.028 0.000 1.254 69 E CB 0.191 29.907 29.700 0.025 0.000 1.302 69 E HN 0.145 8.522 8.360 0.029 0.000 0.429 70 P HA -0.039 4.403 4.420 0.037 0.000 0.230 70 P C -0.537 176.786 177.300 0.039 0.000 1.158 70 P CA 1.478 64.600 63.100 0.038 0.000 0.769 70 P CB 0.248 31.975 31.700 0.045 0.000 0.807 71 N N -3.578 115.141 118.700 0.033 0.000 2.517 71 N HA -0.043 4.716 4.740 0.031 0.000 0.202 71 N C -0.254 175.271 175.510 0.026 0.000 1.042 71 N CA 0.734 53.802 53.050 0.029 0.000 0.952 71 N CB 0.703 39.205 38.487 0.026 0.000 1.211 71 N HN 0.077 8.420 8.380 0.031 0.056 0.458 72 C N 0.039 119.352 119.300 0.022 0.000 2.674 72 C HA -0.106 4.364 4.460 0.017 0.000 0.405 72 C C -0.344 174.656 174.990 0.016 0.000 1.285 72 C CA 2.043 61.072 59.018 0.018 0.000 1.845 72 C CB 1.129 28.880 27.740 0.018 0.000 2.689 72 C HN -0.079 8.165 8.230 0.023 0.000 0.643 73 A N 4.764 127.591 122.820 0.011 0.000 2.681 73 A HA 0.136 4.455 4.320 -0.001 0.000 0.278 73 A C -1.964 175.623 177.584 0.005 0.000 1.272 73 A CA -0.879 51.159 52.037 0.001 0.000 0.750 73 A CB 2.665 21.658 19.000 -0.012 0.000 1.351 73 A HN 0.057 8.214 8.150 0.012 0.000 0.514 74 D N -0.698 119.702 120.400 -0.000 0.000 2.225 74 D HA 0.459 5.111 4.640 0.019 0.000 0.248 74 D C -0.366 175.951 176.300 0.029 0.000 1.096 74 D CA -2.882 51.127 54.000 0.015 0.000 0.863 74 D CB 1.692 42.498 40.800 0.011 0.000 1.156 74 D HN -0.141 8.218 8.370 -0.018 0.000 0.450 75 P HA -0.013 4.427 4.420 0.032 0.000 0.237 75 P C -1.129 176.207 177.300 0.059 0.000 1.178 75 P CA 0.853 63.975 63.100 0.037 0.000 0.766 75 P CB 0.103 31.818 31.700 0.026 0.000 0.876 76 A N 0.837 123.704 122.820 0.078 0.000 1.850 76 A HA -0.170 4.221 4.320 0.118 0.000 0.212 76 A C 0.518 178.250 177.584 0.248 0.000 1.208 76 A CA 2.486 54.601 52.037 0.131 0.000 0.609 76 A CB 0.206 19.271 19.000 0.108 0.000 0.860 76 A HN -0.037 8.081 8.150 0.062 0.070 0.448 77 T N -5.691 108.987 114.554 0.207 0.000 3.200 77 T HA 0.004 4.770 4.350 0.693 0.000 0.284 77 T C -0.287 174.500 174.700 0.144 0.000 1.009 77 T CA -1.512 60.772 62.100 0.307 0.000 0.907 77 T CB 0.085 68.972 68.868 0.032 0.000 1.120 77 T HN -0.640 7.666 8.240 0.110 0.000 0.534 78 L N -1.104 120.168 121.223 0.081 0.000 3.970 78 L HA -0.458 4.011 4.340 0.015 -0.120 0.425 78 L C -1.533 175.290 176.870 -0.078 0.000 1.162 78 L CA 0.939 55.790 54.840 0.018 0.000 0.968 78 L CB -1.894 40.193 42.059 0.047 0.000 1.896 78 L HN 0.083 8.241 8.230 0.090 0.126 1.006 79 T N 0.852 115.339 114.554 -0.112 0.000 2.771 79 T HA -0.234 4.080 4.350 -0.467 -0.245 0.277 79 T C 0.476 175.052 174.700 -0.207 0.000 0.919 79 T CA 1.353 63.299 62.100 -0.256 0.000 1.163 79 T CB -0.588 68.181 68.868 -0.164 0.000 0.876 79 T HN -0.562 7.612 8.240 -0.053 0.034 0.545 80 R N 7.488 127.823 120.500 -0.275 0.000 2.615 80 R HA 0.160 4.491 4.340 -0.016 0.000 0.270 80 R C -0.219 176.114 176.300 0.054 0.000 1.081 80 R CA -1.485 54.596 56.100 -0.032 0.000 1.154 80 R CB 0.789 31.140 30.300 0.086 0.000 1.063 80 R HN -0.334 7.597 8.270 -0.564 0.000 0.519 81 P HA -0.063 4.384 4.420 0.045 0.000 0.230 81 P C 0.126 177.494 177.300 0.114 0.000 1.158 81 P CA 1.783 64.924 63.100 0.067 0.000 0.769 81 P CB 0.092 31.816 31.700 0.040 0.000 0.807 82 V N -0.861 119.162 119.914 0.181 0.000 2.490 82 V HA -0.409 3.765 4.120 0.090 0.000 0.250 82 V C 1.970 178.133 176.094 0.115 0.000 1.061 82 V CA 4.102 66.487 62.300 0.141 0.000 1.064 82 V CB -0.781 31.120 31.823 0.130 0.000 0.670 82 V HN 0.069 8.317 8.190 0.201 0.063 0.461 83 H N -0.134 118.944 119.070 0.013 0.000 2.326 83 H HA -0.217 4.350 4.556 0.019 0.000 0.301 83 H C 2.078 177.401 175.328 -0.009 0.000 1.081 83 H CA 3.905 59.958 56.048 0.009 0.000 1.334 83 H CB -0.638 29.127 29.762 0.005 0.000 1.385 83 H HN -0.567 8.128 8.280 0.718 0.016 0.504 84 D N -0.018 120.460 120.400 0.130 0.000 2.149 84 D HA -0.436 4.218 4.640 0.024 0.000 0.194 84 D C 1.683 177.983 176.300 -0.001 0.000 1.001 84 D CA 4.152 58.172 54.000 0.035 0.000 0.849 84 D CB -0.457 40.349 40.800 0.011 0.000 0.939 84 D HN -0.544 7.923 8.370 0.162 0.000 0.449 85 A N -1.094 121.733 122.820 0.011 0.000 1.835 85 A HA -0.306 4.019 4.320 0.009 0.000 0.215 85 A C 1.690 179.264 177.584 -0.016 0.000 1.199 85 A CA 3.098 55.145 52.037 0.016 0.000 0.615 85 A CB -0.631 18.393 19.000 0.041 0.000 0.838 85 A HN -0.758 7.409 8.150 0.036 0.005 0.444 86 A N -1.916 120.885 122.820 -0.031 0.000 1.972 86 A HA -0.372 3.891 4.320 -0.094 0.000 0.219 86 A C 2.238 179.666 177.584 -0.261 0.000 1.169 86 A CA 2.490 54.471 52.037 -0.093 0.000 0.635 86 A CB -0.791 18.195 19.000 -0.023 0.000 0.810 86 A HN -0.636 7.512 8.150 -0.004 0.000 0.446 87 R N -2.251 118.172 120.500 -0.128 0.000 2.103 87 R HA -0.264 4.092 4.340 0.028 0.000 0.242 87 R C 1.893 178.019 176.300 -0.290 0.000 1.142 87 R CA 2.446 58.490 56.100 -0.093 0.000 0.960 87 R CB -0.140 30.158 30.300 -0.004 0.000 0.858 87 R HN 0.454 8.490 8.270 -0.047 0.206 0.439 88 E N -5.180 114.850 120.200 -0.284 0.000 2.474 88 E HA 0.044 4.342 4.350 -0.086 0.000 0.194 88 E C -0.316 176.041 176.600 -0.404 0.000 1.041 88 E CA -0.538 55.742 56.400 -0.199 0.000 0.874 88 E CB 0.469 30.179 29.700 0.017 0.000 0.914 88 E HN -0.662 7.589 8.360 -0.177 0.003 0.498 89 G N -1.903 106.389 108.800 -0.846 0.000 2.171 89 G HA2 -0.302 3.396 3.960 -0.437 0.000 0.238 89 G HA3 -0.302 3.612 3.960 -0.077 0.000 0.238 89 G C -0.417 174.405 174.900 -0.130 0.000 1.039 89 G CA 0.197 45.023 45.100 -0.457 0.000 0.759 89 G HN -0.389 7.185 8.290 -0.845 0.210 0.501 90 F N 1.028 120.876 119.950 -0.169 0.000 2.303 90 F HA 0.246 4.729 4.527 -0.073 0.000 0.368 90 F C -0.899 174.849 175.800 -0.087 0.000 1.105 90 F CA -1.582 56.361 58.000 -0.096 0.000 1.153 90 F CB 0.756 39.702 39.000 -0.089 0.000 1.362 90 F HN -0.040 8.184 8.300 0.037 0.099 0.511 91 L N 5.489 126.702 121.223 -0.017 0.000 2.179 91 L HA -0.278 4.038 4.340 -0.041 0.000 0.208 91 L C 0.683 177.534 176.870 -0.032 0.000 1.096 91 L CA 2.764 57.570 54.840 -0.056 0.000 0.779 91 L CB 0.045 42.026 42.059 -0.131 0.000 0.922 91 L HN 0.076 8.208 8.230 -0.164 0.000 0.443 92 D N -1.723 118.719 120.400 0.070 0.000 2.158 92 D HA -0.327 4.314 4.640 0.001 0.000 0.197 92 D C 1.934 178.310 176.300 0.127 0.000 0.995 92 D CA 4.240 58.310 54.000 0.116 0.000 0.846 92 D CB -1.024 39.938 40.800 0.270 0.000 0.941 92 D HN 0.331 8.710 8.370 0.014 0.000 0.456 93 T N 1.305 115.988 114.554 0.214 0.000 2.777 93 T HA -0.249 4.107 4.350 0.010 0.000 0.266 93 T C 1.589 176.316 174.700 0.046 0.000 1.040 93 T CA 4.520 66.654 62.100 0.056 0.000 1.141 93 T CB -0.311 68.552 68.868 -0.009 0.000 0.868 93 T HN -0.632 7.876 8.240 0.465 0.011 0.444 94 L N 0.521 121.771 121.223 0.045 0.000 2.042 94 L HA -0.408 3.997 4.340 0.110 0.000 0.210 94 L C 1.611 178.523 176.870 0.070 0.000 1.076 94 L CA 3.934 58.815 54.840 0.067 0.000 0.749 94 L CB -0.476 41.608 42.059 0.042 0.000 0.893 94 L HN -0.816 7.370 8.230 0.059 0.080 0.432 95 V N -0.505 119.364 119.914 -0.075 0.000 2.255 95 V HA -0.449 3.671 4.120 -0.000 0.000 0.247 95 V C 2.263 178.394 176.094 0.061 0.000 1.051 95 V CA 3.670 65.947 62.300 -0.039 0.000 1.018 95 V CB -0.972 30.782 31.823 -0.115 0.000 0.641 95 V HN -0.308 7.795 8.190 -0.138 0.004 0.445 96 V N -0.957 118.983 119.914 0.043 0.000 2.282 96 V HA -0.527 3.620 4.120 0.045 0.000 0.249 96 V C 2.344 178.488 176.094 0.084 0.000 1.057 96 V CA 3.450 65.781 62.300 0.052 0.000 1.032 96 V CB -1.059 30.784 31.823 0.033 0.000 0.645 96 V HN -0.794 7.410 8.190 0.024 0.000 0.447 97 L N -1.676 119.605 121.223 0.098 0.000 1.989 97 L HA -0.479 3.913 4.340 0.086 0.000 0.211 97 L C 2.081 179.060 176.870 0.182 0.000 1.071 97 L CA 4.068 58.977 54.840 0.115 0.000 0.749 97 L CB -0.176 41.947 42.059 0.107 0.000 0.890 97 L HN -0.192 8.088 8.230 0.084 0.000 0.431 98 H N -2.714 116.417 119.070 0.101 0.000 2.548 98 H HA -0.150 4.456 4.556 0.083 0.000 0.268 98 H C 1.676 177.056 175.328 0.086 0.000 0.975 98 H CA 0.986 57.098 56.048 0.107 0.000 1.195 98 H CB 0.622 30.493 29.762 0.182 0.000 1.397 98 H HN -0.278 8.190 8.280 0.314 0.000 0.572 99 R N -1.397 119.196 120.500 0.155 0.000 2.236 99 R HA -0.162 4.177 4.340 -0.003 0.000 0.208 99 R C -0.044 176.291 176.300 0.059 0.000 1.036 99 R CA 1.970 58.102 56.100 0.054 0.000 1.001 99 R CB 0.372 30.697 30.300 0.042 0.000 0.896 99 R HN 0.156 8.273 8.270 0.167 0.253 0.464 100 A N -3.658 119.214 122.820 0.086 0.000 1.977 100 A HA 0.322 4.672 4.320 0.049 0.000 0.197 100 A C -0.978 176.653 177.584 0.079 0.000 1.554 100 A CA 0.249 52.325 52.037 0.066 0.000 1.037 100 A CB 2.793 21.825 19.000 0.054 0.000 1.083 100 A HN -0.552 7.626 8.150 0.115 0.041 0.471 101 G N -1.196 107.665 108.800 0.101 0.000 1.787 101 G HA2 -0.081 3.945 3.960 0.109 0.000 0.235 101 G HA3 -0.081 3.919 3.960 0.066 0.000 0.235 101 G C -2.623 172.322 174.900 0.075 0.000 1.736 101 G CA 1.173 46.327 45.100 0.089 0.000 0.927 101 G HN -0.441 7.918 8.290 0.114 0.000 0.646 102 A N 2.577 125.436 122.820 0.065 0.000 2.500 102 A HA 0.102 4.443 4.320 0.036 0.000 0.288 102 A C -2.099 175.473 177.584 -0.020 0.000 1.045 102 A CA 0.037 52.095 52.037 0.034 0.000 0.830 102 A CB 2.548 21.584 19.000 0.060 0.000 1.337 102 A HN -0.159 8.036 8.150 0.074 0.000 0.400 103 R N 4.537 125.031 120.500 -0.010 0.000 2.351 103 R HA -0.114 4.186 4.340 -0.066 0.000 0.318 103 R C -0.684 175.601 176.300 -0.025 0.000 1.055 103 R CA 0.715 56.796 56.100 -0.032 0.000 0.968 103 R CB 0.256 30.554 30.300 -0.002 0.000 0.974 103 R HN 0.713 9.398 8.270 0.010 -0.409 0.439 104 L N 4.306 125.484 121.223 -0.075 0.000 2.728 104 L HA 0.139 4.480 4.340 0.002 0.000 0.238 104 L C -1.043 175.807 176.870 -0.033 0.000 1.143 104 L CA -0.478 54.333 54.840 -0.048 0.000 0.937 104 L CB 0.462 42.459 42.059 -0.104 0.000 1.225 104 L HN -0.020 8.129 8.230 -0.135 0.000 0.507 105 D N -1.600 118.785 120.400 -0.024 0.000 3.123 105 D HA 0.126 4.836 4.640 -0.012 -0.077 0.305 105 D C -0.315 176.002 176.300 0.028 0.000 1.373 105 D CA -0.918 53.078 54.000 -0.008 0.000 0.889 105 D CB -0.247 40.537 40.800 -0.026 0.000 1.070 105 D HN -0.388 7.899 8.370 -0.030 0.065 0.494 106 V N -1.105 118.853 119.914 0.072 0.000 3.420 106 V HA 0.254 4.410 4.120 0.060 0.000 0.295 106 V C -1.984 174.191 176.094 0.135 0.000 1.201 106 V CA -2.614 59.741 62.300 0.093 0.000 0.995 106 V CB 2.411 34.295 31.823 0.102 0.000 1.244 106 V HN -0.313 7.871 8.190 0.090 0.061 0.466 107 R N -2.121 118.453 120.500 0.124 0.000 2.808 107 R HA 0.481 5.099 4.340 0.203 -0.156 0.272 107 R C -0.395 175.973 176.300 0.113 0.000 0.995 107 R CA -1.425 54.764 56.100 0.148 0.000 0.917 107 R CB 3.237 33.599 30.300 0.103 0.000 1.217 107 R HN -0.029 8.295 8.270 0.089 0.000 0.471 108 D N 2.569 123.052 120.400 0.138 0.000 3.085 108 D HA 0.165 4.838 4.640 -0.073 -0.076 0.243 108 D C 0.186 176.642 176.300 0.260 0.000 1.232 108 D CA -0.402 53.637 54.000 0.066 0.000 0.913 108 D CB -1.185 39.640 40.800 0.040 0.000 1.108 108 D HN 0.146 8.637 8.370 0.201 0.000 0.468 109 A N 0.646 123.598 122.820 0.221 0.000 1.345 109 A HA -0.395 3.990 4.320 0.107 0.000 0.222 109 A C 0.609 178.321 177.584 0.214 0.000 0.343 109 A CA 2.820 55.001 52.037 0.240 0.000 1.095 109 A CB -2.398 16.886 19.000 0.473 0.000 1.469 109 A HN 0.090 8.227 8.150 0.134 0.093 0.722 110 W N -0.072 121.229 121.300 0.002 0.000 2.350 110 W HA -0.340 4.323 4.660 0.007 0.000 0.289 110 W C 1.149 177.677 176.519 0.015 0.000 1.215 110 W CA 2.260 59.610 57.345 0.009 0.000 1.236 110 W CB 0.464 29.931 29.460 0.012 0.000 1.130 110 W HN 0.494 9.203 8.180 1.014 0.079 0.541 111 G N -7.716 101.230 108.800 0.244 0.000 2.425 111 G HA2 -0.253 3.771 3.960 0.107 0.000 0.177 111 G HA3 -0.253 3.777 3.960 0.117 0.000 0.177 111 G C -0.914 174.072 174.900 0.143 0.000 0.999 111 G CA -0.374 44.811 45.100 0.142 0.000 0.723 111 G HN -0.045 8.403 8.290 0.289 0.015 0.491 112 R N 0.204 120.811 120.500 0.177 0.000 2.615 112 R HA 0.019 4.428 4.340 0.115 0.000 0.270 112 R C -1.207 175.201 176.300 0.180 0.000 1.081 112 R CA 0.090 56.280 56.100 0.149 0.000 1.154 112 R CB 1.139 31.525 30.300 0.144 0.000 1.063 112 R HN -0.164 8.242 8.270 0.226 0.000 0.519 113 L N -0.983 120.316 121.223 0.127 0.000 2.304 113 L HA 0.578 5.030 4.340 0.187 0.000 0.268 113 L C -0.692 176.113 176.870 -0.109 0.000 1.010 113 L CA -2.605 52.286 54.840 0.085 0.000 0.813 113 L CB 2.198 44.271 42.059 0.023 0.000 1.315 113 L HN 0.123 8.406 8.230 0.088 0.000 0.445 114 P HA -0.100 3.646 4.420 -1.122 0.000 0.221 114 P C 0.451 177.588 177.300 -0.272 0.000 1.150 114 P CA 2.334 64.928 63.100 -0.844 0.000 0.800 114 P CB 0.133 31.281 31.700 -0.921 0.000 0.787 115 V N -1.200 118.625 119.914 -0.149 0.000 2.591 115 V HA -0.391 3.711 4.120 -0.030 0.000 0.249 115 V C 0.601 176.684 176.094 -0.019 0.000 1.053 115 V CA 2.315 64.584 62.300 -0.051 0.000 1.068 115 V CB -0.460 31.342 31.823 -0.035 0.000 0.689 115 V HN 0.060 8.137 8.190 -0.150 0.024 0.462 116 D N -0.043 120.346 120.400 -0.017 0.000 2.178 116 D HA -0.259 4.389 4.640 0.013 0.000 0.202 116 D C 1.976 178.290 176.300 0.024 0.000 0.974 116 D CA 3.445 57.452 54.000 0.012 0.000 0.841 116 D CB -0.055 40.761 40.800 0.026 0.000 0.953 116 D HN -0.251 8.003 8.370 -0.035 0.096 0.478 117 L N -0.727 120.510 121.223 0.024 0.000 2.027 117 L HA -0.299 4.076 4.340 0.058 0.000 0.206 117 L C 1.451 178.376 176.870 0.092 0.000 1.074 117 L CA 3.135 58.009 54.840 0.057 0.000 0.745 117 L CB -0.094 42.004 42.059 0.066 0.000 0.898 117 L HN -0.541 7.670 8.230 -0.008 0.015 0.433 118 A N -0.859 122.020 122.820 0.099 0.000 1.883 118 A HA -0.369 4.192 4.320 0.401 0.000 0.217 118 A C 2.165 179.798 177.584 0.082 0.000 1.186 118 A CA 2.998 55.147 52.037 0.188 0.000 0.624 118 A CB -0.879 18.206 19.000 0.140 0.000 0.822 118 A HN -0.603 7.575 8.150 0.046 0.000 0.444 119 E N -3.138 117.087 120.200 0.042 0.000 2.153 119 E HA -0.365 3.986 4.350 0.001 0.000 0.194 119 E C 2.501 179.092 176.600 -0.015 0.000 0.988 119 E CA 2.968 59.372 56.400 0.007 0.000 0.811 119 E CB -0.128 29.578 29.700 0.011 0.000 0.746 119 E HN -0.503 7.882 8.360 0.042 0.000 0.466 120 E N -1.222 118.976 120.200 -0.002 0.000 2.112 120 E HA -0.193 4.147 4.350 -0.016 0.000 0.190 120 E C 1.574 178.145 176.600 -0.048 0.000 0.979 120 E CA 1.793 58.185 56.400 -0.013 0.000 0.814 120 E CB 0.094 29.800 29.700 0.010 0.000 0.762 120 E HN -0.798 7.447 8.360 0.020 0.128 0.460 121 L N -2.958 118.227 121.223 -0.065 0.000 2.270 121 L HA -0.098 4.182 4.340 -0.101 0.000 0.210 121 L C 0.931 177.559 176.870 -0.402 0.000 1.104 121 L CA 1.398 56.132 54.840 -0.177 0.000 0.804 121 L CB 1.106 43.129 42.059 -0.059 0.000 0.937 121 L HN -0.253 7.974 8.230 -0.004 0.000 0.450 122 G N -4.053 104.505 108.800 -0.403 0.000 2.145 122 G HA2 -0.260 3.592 3.960 -0.181 0.000 0.145 122 G HA3 -0.260 3.509 3.960 -0.318 0.000 0.145 122 G C -0.181 174.488 174.900 -0.385 0.000 1.017 122 G CA -0.456 44.441 45.100 -0.337 0.000 0.682 122 G HN 0.135 8.166 8.290 -0.262 0.102 0.504 123 H N 1.806 120.877 119.070 0.002 0.000 2.557 123 H HA 0.279 4.830 4.556 -0.008 0.000 0.236 123 H C -0.184 175.148 175.328 0.006 0.000 1.676 123 H CA -2.156 53.892 56.048 0.001 0.000 1.197 123 H CB -2.173 27.596 29.762 0.011 0.000 1.604 123 H HN 0.342 8.359 8.280 -0.263 0.105 0.509 124 R N 0.853 121.386 120.500 0.054 0.000 2.112 124 R HA -0.546 3.819 4.340 0.041 0.000 0.242 124 R C 1.385 177.724 176.300 0.066 0.000 1.137 124 R CA 5.107 61.234 56.100 0.045 0.000 0.944 124 R CB -0.164 30.145 30.300 0.016 0.000 0.857 124 R HN -0.728 7.470 8.270 0.002 0.074 0.435 125 D N -1.737 118.699 120.400 0.059 0.000 2.172 125 D HA -0.251 4.419 4.640 0.051 0.000 0.196 125 D C 2.133 178.484 176.300 0.085 0.000 0.999 125 D CA 3.228 57.260 54.000 0.053 0.000 0.856 125 D CB -0.710 40.100 40.800 0.016 0.000 0.934 125 D HN 0.365 8.764 8.370 0.049 0.000 0.453 126 V N -0.144 119.829 119.914 0.098 0.000 2.500 126 V HA -0.231 3.964 4.120 0.125 0.000 0.243 126 V C 1.580 177.755 176.094 0.134 0.000 1.039 126 V CA 2.458 64.828 62.300 0.116 0.000 1.053 126 V CB -0.471 31.402 31.823 0.083 0.000 0.695 126 V HN -0.424 7.722 8.190 0.112 0.111 0.463 127 A N 0.751 123.638 122.820 0.110 0.000 1.933 127 A HA -0.352 4.003 4.320 0.058 0.000 0.218 127 A C 1.784 179.409 177.584 0.069 0.000 1.175 127 A CA 3.421 55.502 52.037 0.075 0.000 0.628 127 A CB -0.721 18.317 19.000 0.062 0.000 0.814 127 A HN 0.877 8.923 8.150 0.123 0.178 0.444 128 R N -1.334 119.217 120.500 0.085 0.000 2.064 128 R HA -0.392 3.976 4.340 0.046 0.000 0.228 128 R C 1.968 178.327 176.300 0.098 0.000 1.144 128 R CA 3.673 59.819 56.100 0.077 0.000 0.932 128 R CB 0.151 30.500 30.300 0.083 0.000 0.833 128 R HN 0.570 8.767 8.270 0.092 0.128 0.429 129 Y N -0.020 120.294 120.300 0.023 0.000 2.256 129 Y HA -0.354 4.218 4.550 0.036 0.000 0.288 129 Y C 1.808 177.726 175.900 0.031 0.000 1.155 129 Y CA 3.180 61.300 58.100 0.033 0.000 1.203 129 Y CB -0.015 38.468 38.460 0.039 0.000 0.980 129 Y HN -0.795 7.645 8.280 0.267 0.000 0.530 130 L N -1.376 119.917 121.223 0.118 0.000 2.027 130 L HA -0.509 3.847 4.340 0.027 0.000 0.206 130 L C 2.287 179.121 176.870 -0.060 0.000 1.074 130 L CA 3.300 58.153 54.840 0.021 0.000 0.745 130 L CB -0.411 41.671 42.059 0.038 0.000 0.898 130 L HN 0.593 8.729 8.230 0.183 0.203 0.433 131 R N -2.182 118.296 120.500 -0.036 0.000 2.249 131 R HA -0.434 3.882 4.340 -0.040 0.000 0.230 131 R C 1.352 177.606 176.300 -0.076 0.000 1.121 131 R CA 3.075 59.149 56.100 -0.044 0.000 0.997 131 R CB -0.109 30.180 30.300 -0.019 0.000 0.867 131 R HN 0.040 8.308 8.270 -0.002 0.000 0.465 132 A N -2.553 120.188 122.820 -0.132 0.000 1.862 132 A HA -0.165 4.094 4.320 -0.103 0.000 0.211 132 A C 0.709 178.181 177.584 -0.186 0.000 1.220 132 A CA 2.512 54.451 52.037 -0.164 0.000 0.616 132 A CB -0.028 18.829 19.000 -0.239 0.000 0.878 132 A HN -0.828 7.054 8.150 -0.149 0.178 0.453 133 A N -3.048 119.594 122.820 -0.297 0.000 1.871 133 A HA -0.040 4.208 4.320 -0.121 0.000 0.211 133 A C 2.200 179.670 177.584 -0.190 0.000 1.207 133 A CA 2.021 53.925 52.037 -0.222 0.000 0.620 133 A CB -0.456 18.385 19.000 -0.264 0.000 0.860 133 A HN -0.010 7.869 8.150 -0.453 0.000 0.450 134 A N 0.506 123.231 122.820 -0.157 0.000 1.835 134 A HA -0.253 3.978 4.320 -0.109 0.023 0.215 134 A C 0.834 178.371 177.584 -0.078 0.000 1.199 134 A CA 2.317 54.292 52.037 -0.102 0.000 0.615 134 A CB 0.019 18.976 19.000 -0.071 0.000 0.838 134 A HN -0.439 7.545 8.150 -0.169 0.064 0.444 135 G N -2.823 105.937 108.800 -0.067 0.000 4.420 135 G HA2 0.158 4.252 3.960 -0.038 0.000 0.299 135 G HA3 0.158 4.096 3.960 -0.036 0.000 0.299 135 G C -1.074 173.797 174.900 -0.048 0.000 1.343 135 G CA -1.239 43.833 45.100 -0.046 0.000 1.272 135 G HN 0.135 8.246 8.290 -0.073 0.135 0.610 136 G N 0.869 109.634 108.800 -0.058 0.000 2.401 136 G HA2 -0.216 3.905 3.960 -0.058 0.000 0.288 136 G HA3 -0.216 3.718 3.960 -0.049 -0.004 0.288 136 G C -0.965 173.916 174.900 -0.032 0.000 0.917 136 G CA 1.052 46.122 45.100 -0.050 0.000 1.610 136 G HN -0.512 7.672 8.290 -0.068 0.065 0.439 137 T N 1.341 115.879 114.554 -0.027 0.000 2.671 137 T HA 0.453 4.793 4.350 -0.016 0.000 0.300 137 T C -1.577 173.116 174.700 -0.012 0.000 1.238 137 T CA -1.340 60.749 62.100 -0.017 0.000 1.020 137 T CB 2.480 71.338 68.868 -0.016 0.000 1.503 137 T HN -0.451 7.770 8.240 -0.030 0.000 0.497 138 R N 0.550 121.046 120.500 -0.006 0.000 2.727 138 R HA 0.453 4.791 4.340 -0.003 0.000 0.105 138 R C -1.524 174.777 176.300 0.002 0.000 1.231 138 R CA 0.203 56.302 56.100 -0.001 0.000 1.026 138 R CB 1.948 32.250 30.300 0.003 0.000 0.891 138 R HN 0.399 8.551 8.270 -0.006 0.114 0.392 139 G N -3.158 105.645 108.800 0.006 0.000 2.588 139 G HA2 0.061 4.024 3.960 0.006 0.000 0.281 139 G HA3 0.061 4.026 3.960 0.008 0.000 0.281 139 G C -1.567 173.341 174.900 0.013 0.000 1.223 139 G CA 0.062 45.166 45.100 0.008 0.000 0.871 139 G HN -0.464 7.831 8.290 0.008 0.000 0.492 140 S N -1.079 114.629 115.700 0.015 0.000 3.366 140 S HA -0.339 4.143 4.470 0.020 0.000 0.625 140 S C -1.213 173.404 174.600 0.029 0.000 2.797 140 S CA 1.293 59.506 58.200 0.022 0.000 3.953 140 S CB 0.078 63.293 63.200 0.025 0.000 0.301 140 S HN 0.155 8.472 8.310 0.012 0.000 1.237 141 N N -0.163 118.566 118.700 0.048 0.000 2.455 141 N HA 0.289 5.317 4.740 0.036 -0.266 0.278 141 N C -1.271 174.320 175.510 0.135 0.000 1.291 141 N CA -0.645 52.445 53.050 0.067 0.000 0.780 141 N CB 1.791 40.326 38.487 0.079 0.000 1.520 141 N HN -0.036 8.375 8.380 0.051 0.000 0.486 142 H N -0.062 119.008 119.070 0.000 0.000 4.217 142 H HA -0.500 4.056 4.556 0.000 0.000 0.252 142 H C -1.604 173.724 175.328 -0.000 0.000 0.576 142 H CA 2.290 58.338 56.048 -0.000 0.000 0.700 142 H CB 0.062 29.824 29.762 0.000 0.000 1.103 142 H HN -0.026 8.256 8.280 0.004 0.000 0.295 143 A N 1.621 124.521 122.820 0.134 0.000 3.690 143 A HA -0.140 4.244 4.320 0.107 0.000 0.205 143 A C -1.194 176.406 177.584 0.026 0.000 1.439 143 A CA 0.045 52.132 52.037 0.083 0.000 1.135 143 A CB -0.536 18.499 19.000 0.058 0.000 0.801 143 A HN 0.272 8.487 8.150 0.109 0.000 0.382 144 R N 2.115 122.621 120.500 0.009 0.000 2.325 144 R HA 0.056 4.393 4.340 -0.005 0.000 0.214 144 R C 0.077 176.362 176.300 -0.026 0.000 0.961 144 R CA 0.670 56.766 56.100 -0.006 0.000 1.086 144 R CB -0.344 29.954 30.300 -0.003 0.000 1.037 144 R HN 0.279 8.558 8.270 0.014 0.000 0.493 145 I N -4.823 115.723 120.570 -0.040 0.000 2.502 145 I HA -0.164 3.941 4.170 -0.108 0.000 0.320 145 I C -1.753 174.339 176.117 -0.041 0.000 0.498 145 I CA 1.303 62.565 61.300 -0.063 0.000 0.678 145 I CB -0.611 37.361 38.000 -0.048 0.000 4.083 145 I HN -0.430 7.615 8.210 -0.030 0.148 1.068 146 D N -2.532 117.858 120.400 -0.016 0.000 2.593 146 D HA -0.303 4.342 4.640 0.009 0.000 0.176 146 D C -2.030 174.267 176.300 -0.004 0.000 1.580 146 D CA 2.199 56.199 54.000 0.000 0.000 1.831 146 D CB -0.955 39.851 40.800 0.009 0.000 1.384 146 D HN 0.349 8.699 8.370 -0.013 0.013 0.479 147 A N -2.566 120.247 122.820 -0.011 0.000 2.549 147 A HA 0.233 4.613 4.320 -0.009 -0.065 0.291 147 A C -1.808 175.769 177.584 -0.011 0.000 1.034 147 A CA -0.417 51.615 52.037 -0.009 0.000 0.655 147 A CB 1.611 20.609 19.000 -0.003 0.000 1.299 147 A HN -0.740 7.279 8.150 -0.017 0.120 0.427 148 A N 1.143 123.958 122.820 -0.009 0.000 1.694 148 A HA -0.331 3.983 4.320 -0.009 0.000 0.309 148 A C -0.014 177.565 177.584 -0.009 0.000 1.116 148 A CA 0.551 52.583 52.037 -0.008 0.000 1.300 148 A CB -1.086 17.913 19.000 -0.002 0.000 0.852 148 A HN 0.466 8.611 8.150 -0.008 0.000 0.259 149 E N -1.303 118.888 120.200 -0.015 0.000 0.833 149 E HA -0.499 3.836 4.350 -0.026 0.000 0.226 149 E C -0.733 175.859 176.600 -0.015 0.000 0.613 149 E CA 1.366 57.755 56.400 -0.018 0.000 0.673 149 E CB -2.309 27.381 29.700 -0.016 0.000 0.966 149 E HN 0.185 8.535 8.360 -0.016 0.000 0.262 150 G N -1.117 107.674 108.800 -0.015 0.000 4.253 150 G HA2 0.045 4.083 3.960 -0.011 0.000 0.169 150 G HA3 0.045 4.026 3.960 -0.006 -0.024 0.169 150 G C -3.282 171.612 174.900 -0.010 0.000 1.295 150 G CA 0.861 45.954 45.100 -0.010 0.000 1.021 150 G HN -0.433 7.846 8.290 -0.018 0.000 0.381 151 P HA 0.154 4.573 4.420 -0.001 0.000 0.273 151 P C -1.885 175.411 177.300 -0.007 0.000 1.428 151 P CA 0.098 63.196 63.100 -0.003 0.000 0.995 151 P CB -1.117 30.584 31.700 0.001 0.000 1.286 152 S N 2.362 118.057 115.700 -0.008 0.000 2.714 152 S HA -0.041 4.433 4.470 0.006 0.000 0.282 152 S C -1.724 172.868 174.600 -0.013 0.000 1.209 152 S CA -0.788 57.404 58.200 -0.014 0.000 1.165 152 S CB 1.050 64.221 63.200 -0.048 0.000 1.267 152 S HN -0.572 7.735 8.310 -0.006 0.000 0.447 153 D N -0.106 120.273 120.400 -0.035 0.000 2.338 153 D HA 0.018 4.667 4.640 0.015 0.000 0.239 153 D C -0.759 175.516 176.300 -0.040 0.000 1.095 153 D CA 1.328 55.318 54.000 -0.017 0.000 0.888 153 D CB 0.243 41.036 40.800 -0.011 0.000 0.899 153 D HN 0.252 8.573 8.370 -0.082 0.000 0.525 154 I N -0.616 119.925 120.570 -0.048 0.000 2.439 154 I HA 0.306 4.455 4.170 -0.035 0.000 0.285 154 I C -2.310 173.793 176.117 -0.025 0.000 1.021 154 I CA -3.523 57.752 61.300 -0.041 0.000 1.091 154 I CB 3.419 41.383 38.000 -0.059 0.000 1.242 154 I HN -0.770 7.229 8.210 -0.048 0.182 0.439 155 P HA 0.144 4.638 4.420 -0.008 -0.079 0.253 155 P C -1.821 175.472 177.300 -0.010 0.000 1.281 155 P CA 0.085 63.179 63.100 -0.010 0.000 0.792 155 P CB 0.051 31.747 31.700 -0.007 0.000 1.193 156 D N 0.000 120.392 120.400 -0.014 0.000 6.856 156 D HA 0.000 4.746 4.640 -0.010 -0.112 0.175 156 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 156 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 156 D HN 0.000 8.254 8.370 -0.018 0.105 0.683