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 2exn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTTAYQPIA ECGATTQSEA AAYQKRWLVA NDAGQWLNRD LCPRLAEVSV DATA SEQUENCE ELRMGYLVLK APGMLRLDIP LDVIEDDDSV RYQMLVGEQT VDVVDEGELA DATA SEQUENCE AAWISNHAGV PCRILKVHPD MAEVRWPSLE 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N 1.897 117.580 115.700 -0.029 0.000 2.589 2 S HA 0.190 4.638 4.470 -0.037 0.000 0.265 2 S C 0.083 174.643 174.600 -0.066 0.000 1.342 2 S CA -0.282 57.892 58.200 -0.043 0.000 1.005 2 S CB 0.658 63.833 63.200 -0.042 0.000 0.909 2 S HN 0.258 8.554 8.310 -0.023 0.000 0.555 3 T N 2.805 117.309 114.554 -0.083 0.000 2.674 3 T HA -0.190 4.112 4.350 -0.080 0.000 0.265 3 T C -0.562 174.039 174.700 -0.164 0.000 1.039 3 T CA 1.947 63.984 62.100 -0.105 0.000 1.150 3 T CB 0.174 68.981 68.868 -0.102 0.000 0.864 3 T HN 0.040 8.236 8.240 -0.074 0.000 0.427 4 T N -0.168 114.232 114.554 -0.257 0.000 4.386 4 T HA -0.256 3.717 4.350 -0.627 0.000 0.320 4 T C -1.718 172.639 174.700 -0.572 0.000 0.916 4 T CA 0.115 61.953 62.100 -0.438 0.000 2.028 4 T CB -0.598 68.149 68.868 -0.202 0.000 1.935 4 T HN -0.398 7.704 8.240 -0.230 0.000 0.894 5 A N -0.572 121.990 122.820 -0.429 0.000 2.478 5 A HA 0.119 4.443 4.320 -0.212 -0.131 0.327 5 A C -0.910 176.514 177.584 -0.266 0.000 1.431 5 A CA -0.711 51.161 52.037 -0.274 0.000 1.014 5 A CB 0.254 19.174 19.000 -0.134 0.000 1.143 5 A HN -0.570 7.324 8.150 -0.343 0.051 0.532 6 Y N 3.283 123.584 120.300 0.001 0.000 2.309 6 Y HA -0.062 4.493 4.550 0.008 0.000 0.327 6 Y C -0.168 175.735 175.900 0.004 0.000 1.172 6 Y CA 0.160 58.264 58.100 0.007 0.000 1.280 6 Y CB 1.213 39.681 38.460 0.014 0.000 1.234 6 Y HN -0.076 8.125 8.280 -0.133 0.000 0.512 7 Q N 2.159 122.057 119.800 0.162 0.000 2.571 7 Q HA 0.625 5.202 4.340 0.064 -0.198 0.243 7 Q C -1.514 174.548 176.000 0.103 0.000 1.055 7 Q CA -3.377 52.480 55.803 0.091 0.000 0.815 7 Q CB 0.028 28.800 28.738 0.056 0.000 1.151 7 Q HN 0.694 9.078 8.270 0.190 0.000 0.519 8 P HA 0.004 4.530 4.420 0.177 0.000 0.218 8 P C -1.048 176.339 177.300 0.146 0.000 1.152 8 P CA 1.180 64.359 63.100 0.131 0.000 0.826 8 P CB 0.902 32.652 31.700 0.084 0.000 0.790 9 I N -3.660 116.907 120.570 -0.005 0.000 2.562 9 I HA 0.215 4.464 4.170 0.132 0.000 0.301 9 I C -0.185 175.930 176.117 -0.004 0.000 1.003 9 I CA -1.767 59.505 61.300 -0.047 0.000 1.127 9 I CB 2.080 39.884 38.000 -0.327 0.000 1.304 9 I HN -0.707 7.481 8.210 -0.036 0.000 0.446 10 A N 5.676 128.508 122.820 0.020 0.000 1.823 10 A HA -0.210 4.110 4.320 -0.001 0.000 0.214 10 A C 1.792 179.364 177.584 -0.020 0.000 1.225 10 A CA 3.363 55.395 52.037 -0.008 0.000 0.604 10 A CB -0.397 18.578 19.000 -0.041 0.000 0.878 10 A HN -0.065 8.027 8.150 0.063 0.096 0.450 11 E N -0.701 119.489 120.200 -0.017 0.000 2.038 11 E HA -0.398 3.950 4.350 -0.004 0.000 0.195 11 E C 1.601 178.199 176.600 -0.004 0.000 1.000 11 E CA 2.729 59.128 56.400 -0.001 0.000 0.803 11 E CB -2.025 27.690 29.700 0.025 0.000 0.750 11 E HN 0.266 8.618 8.360 -0.014 0.000 0.448 12 C N -2.624 116.661 119.300 -0.026 0.000 2.398 12 C HA -0.260 4.187 4.460 -0.020 0.000 0.276 12 C C 1.422 176.392 174.990 -0.033 0.000 1.222 12 C CA 3.065 62.058 59.018 -0.041 0.000 1.746 12 C CB 0.065 27.742 27.740 -0.105 0.000 2.039 12 C HN -0.061 8.145 8.230 -0.040 0.000 0.470 13 G N -3.103 105.678 108.800 -0.032 0.000 2.662 13 G HA2 -0.313 3.713 3.960 -0.012 0.000 0.236 13 G HA3 -0.313 3.638 3.960 -0.014 0.000 0.236 13 G C -2.248 172.644 174.900 -0.013 0.000 1.212 13 G CA -0.249 44.840 45.100 -0.017 0.000 0.968 13 G HN -0.661 7.605 8.290 -0.040 0.000 0.576 14 A N 4.389 127.202 122.820 -0.012 0.000 2.331 14 A HA 0.397 4.849 4.320 0.002 -0.132 0.283 14 A C -1.263 176.321 177.584 -0.001 0.000 1.142 14 A CA -0.345 51.687 52.037 -0.008 0.000 0.812 14 A CB 1.405 20.391 19.000 -0.024 0.000 1.074 14 A HN 0.240 8.382 8.150 -0.014 0.000 0.497 15 T N 5.624 120.196 114.554 0.029 0.000 2.809 15 T HA 0.267 4.628 4.350 0.019 0.000 0.284 15 T C -0.375 174.376 174.700 0.085 0.000 0.992 15 T CA -0.855 61.275 62.100 0.049 0.000 0.957 15 T CB 2.266 71.173 68.868 0.064 0.000 0.942 15 T HN 0.549 8.709 8.240 0.050 0.110 0.439 16 T N 5.889 120.475 114.554 0.052 0.000 3.324 16 T HA 0.117 4.633 4.350 0.019 -0.155 0.250 16 T C -0.944 173.821 174.700 0.109 0.000 1.059 16 T CA 0.607 62.737 62.100 0.050 0.000 0.951 16 T CB -0.239 68.638 68.868 0.014 0.000 1.030 16 T HN 0.312 8.571 8.240 0.031 0.000 0.576 17 Q N 0.374 120.270 119.800 0.159 0.000 2.312 17 Q HA 0.237 4.648 4.340 0.118 0.000 0.263 17 Q C 0.078 176.197 176.000 0.197 0.000 0.995 17 Q CA -1.095 54.793 55.803 0.143 0.000 0.853 17 Q CB 1.913 30.697 28.738 0.077 0.000 1.300 17 Q HN -0.486 7.768 8.270 0.167 0.117 0.448 18 S N 3.414 119.194 115.700 0.134 0.000 2.481 18 S HA -0.321 4.106 4.470 -0.072 0.000 0.231 18 S C 1.472 175.971 174.600 -0.169 0.000 0.996 18 S CA 2.312 60.502 58.200 -0.017 0.000 0.942 18 S CB -0.171 63.051 63.200 0.037 0.000 0.768 18 S HN 0.600 8.979 8.310 0.115 0.000 0.520 19 E N 2.061 122.244 120.200 -0.028 0.000 2.204 19 E HA -0.215 4.138 4.350 0.005 0.000 0.195 19 E C 1.134 177.779 176.600 0.075 0.000 0.990 19 E CA 2.367 58.791 56.400 0.041 0.000 0.821 19 E CB -0.564 29.209 29.700 0.121 0.000 0.750 19 E HN 0.129 8.458 8.360 0.024 0.046 0.477 20 A N -1.427 121.395 122.820 0.005 0.000 2.066 20 A HA -0.073 4.358 4.320 0.185 0.000 0.218 20 A C 1.519 179.041 177.584 -0.104 0.000 1.157 20 A CA 2.126 54.190 52.037 0.045 0.000 0.670 20 A CB -0.733 18.319 19.000 0.087 0.000 0.804 20 A HN -0.331 7.658 8.150 -0.015 0.152 0.453 21 A N -2.345 120.217 122.820 -0.429 0.000 2.209 21 A HA -0.178 3.927 4.320 -0.359 0.000 0.212 21 A C 0.220 177.633 177.584 -0.286 0.000 1.158 21 A CA 1.783 53.520 52.037 -0.500 0.000 0.742 21 A CB -0.300 18.160 19.000 -0.900 0.000 0.790 21 A HN -0.372 7.299 8.150 -0.532 0.160 0.472 22 A N -3.397 119.236 122.820 -0.313 0.000 2.431 22 A HA 0.199 4.329 4.320 -0.317 0.000 0.239 22 A C -0.392 176.857 177.584 -0.558 0.000 1.230 22 A CA 0.447 52.212 52.037 -0.453 0.000 0.928 22 A CB 1.369 20.003 19.000 -0.610 0.000 1.006 22 A HN -0.552 7.365 8.150 -0.275 0.067 0.520 23 Y N -3.215 117.077 120.300 -0.013 0.000 2.675 23 Y HA 0.134 4.717 4.550 0.055 0.000 0.248 23 Y C -0.758 175.225 175.900 0.138 0.000 1.161 23 Y CA -1.207 56.930 58.100 0.062 0.000 1.203 23 Y CB 0.921 39.423 38.460 0.070 0.000 1.262 23 Y HN -0.661 7.421 8.280 -0.033 0.177 0.544 24 Q N -1.799 118.108 119.800 0.179 0.000 2.421 24 Q HA -0.019 4.471 4.340 0.252 0.000 0.255 24 Q C -0.611 175.501 176.000 0.187 0.000 1.013 24 Q CA 0.001 55.919 55.803 0.190 0.000 0.895 24 Q CB 0.852 29.658 28.738 0.113 0.000 1.271 24 Q HN -0.443 7.869 8.270 0.070 0.000 0.460 25 K N 1.217 121.749 120.400 0.220 0.000 2.680 25 K HA 0.190 4.546 4.320 0.061 0.000 0.295 25 K C -0.708 175.958 176.600 0.110 0.000 1.052 25 K CA -0.623 55.735 56.287 0.118 0.000 0.863 25 K CB 2.859 35.371 32.500 0.019 0.000 1.549 25 K HN -0.174 8.235 8.250 0.265 0.000 0.391 26 R N 2.566 123.078 120.500 0.020 0.000 4.556 26 R HA 0.146 4.498 4.340 0.020 0.000 0.197 26 R C -1.382 174.872 176.300 -0.077 0.000 1.791 26 R CA -0.190 55.903 56.100 -0.012 0.000 1.526 26 R CB -1.250 29.052 30.300 0.003 0.000 1.410 26 R HN 0.510 8.768 8.270 -0.020 0.000 0.826 27 W N 0.981 122.211 121.300 -0.117 0.000 2.202 27 W HA -0.065 4.519 4.660 -0.128 0.000 0.332 27 W C -0.482 175.910 176.519 -0.211 0.000 1.263 27 W CA 1.011 58.276 57.345 -0.133 0.000 1.223 27 W CB 1.509 30.925 29.460 -0.073 0.000 1.128 27 W HN -0.105 8.141 8.180 0.257 0.089 0.573 28 L N -4.439 116.865 121.223 0.135 0.000 3.170 28 L HA 0.643 5.304 4.340 0.003 -0.319 0.286 28 L C -2.381 174.481 176.870 -0.014 0.000 1.006 28 L CA -0.283 54.522 54.840 -0.057 0.000 0.993 28 L CB 1.827 43.664 42.059 -0.371 0.000 1.549 28 L HN 0.309 8.703 8.230 0.274 0.000 0.387 29 V N -1.100 118.802 119.914 -0.021 0.000 2.630 29 V HA 0.436 4.727 4.120 0.053 -0.140 0.305 29 V C -1.173 174.951 176.094 0.050 0.000 1.046 29 V CA -1.028 61.294 62.300 0.036 0.000 0.934 29 V CB 2.620 34.488 31.823 0.075 0.000 1.003 29 V HN 0.420 8.588 8.190 -0.037 0.000 0.451 30 A N 4.701 127.571 122.820 0.085 0.000 2.401 30 A HA 0.788 5.421 4.320 0.244 -0.166 0.310 30 A C -2.251 175.408 177.584 0.125 0.000 1.075 30 A CA -2.269 49.869 52.037 0.168 0.000 0.746 30 A CB 3.295 22.429 19.000 0.224 0.000 1.277 30 A HN 1.043 9.229 8.150 0.061 0.000 0.425 31 N N 1.785 120.575 118.700 0.150 0.000 2.476 31 N HA 0.162 5.053 4.740 0.085 -0.101 0.276 31 N C 0.696 176.261 175.510 0.091 0.000 1.204 31 N CA -1.285 51.830 53.050 0.108 0.000 0.974 31 N CB 1.884 40.439 38.487 0.115 0.000 1.204 31 N HN 0.399 8.900 8.380 0.203 0.000 0.543 32 D N 1.072 121.515 120.400 0.071 0.000 2.203 32 D HA -0.390 4.289 4.640 0.065 0.000 0.199 32 D C 0.270 176.616 176.300 0.078 0.000 0.997 32 D CA 2.908 56.949 54.000 0.068 0.000 0.863 32 D CB -0.067 40.767 40.800 0.056 0.000 0.928 32 D HN -0.044 8.365 8.370 0.065 0.000 0.458 33 A N -3.165 119.701 122.820 0.077 0.000 2.259 33 A HA -0.055 4.299 4.320 0.057 0.000 0.212 33 A C 0.692 178.321 177.584 0.075 0.000 1.178 33 A CA 0.273 52.350 52.037 0.067 0.000 0.734 33 A CB -0.528 18.508 19.000 0.060 0.000 0.774 33 A HN -0.084 8.088 8.150 0.079 0.026 0.481 34 G N -2.374 106.490 108.800 0.106 0.000 2.179 34 G HA2 -0.383 3.676 3.960 0.166 0.000 0.260 34 G HA3 -0.383 3.643 3.960 0.111 0.000 0.260 34 G C -1.228 173.751 174.900 0.131 0.000 0.977 34 G CA 0.052 45.230 45.100 0.130 0.000 0.641 34 G HN 0.146 8.296 8.290 0.109 0.206 0.533 35 Q N -1.114 118.767 119.800 0.136 0.000 2.226 35 Q HA 0.283 4.652 4.340 0.049 0.000 0.256 35 Q C -0.941 175.287 176.000 0.380 0.000 0.962 35 Q CA -2.451 53.443 55.803 0.151 0.000 0.887 35 Q CB 2.583 31.375 28.738 0.089 0.000 1.282 35 Q HN -0.651 7.630 8.270 0.130 0.067 0.449 36 W N 0.986 122.430 121.300 0.240 0.000 2.181 36 W HA -0.060 4.825 4.660 0.221 -0.092 0.335 36 W C 0.261 176.997 176.519 0.362 0.000 1.310 36 W CA -0.138 57.407 57.345 0.333 0.000 1.226 36 W CB 0.230 29.993 29.460 0.505 0.000 1.155 36 W HN 0.274 8.675 8.180 0.369 0.000 0.565 37 L N 2.847 124.303 121.223 0.388 0.000 2.325 37 L HA 0.283 4.790 4.340 0.277 0.000 0.278 37 L C -2.088 174.847 176.870 0.108 0.000 1.023 37 L CA -1.317 53.662 54.840 0.232 0.000 0.811 37 L CB 3.395 45.544 42.059 0.151 0.000 1.249 37 L HN 0.832 9.129 8.230 0.289 0.106 0.431 38 N N 2.028 120.747 118.700 0.032 0.000 2.509 38 N HA 0.202 4.896 4.740 -0.078 0.000 0.280 38 N C 0.411 175.889 175.510 -0.053 0.000 1.306 38 N CA -1.539 51.461 53.050 -0.083 0.000 0.782 38 N CB 2.959 41.278 38.487 -0.281 0.000 1.493 38 N HN -0.075 8.344 8.380 0.065 0.000 0.498 39 R N 0.265 120.725 120.500 -0.066 0.000 2.115 39 R HA -0.065 4.466 4.340 -0.017 -0.200 0.230 39 R C 0.741 177.015 176.300 -0.044 0.000 1.111 39 R CA 2.839 58.916 56.100 -0.039 0.000 0.976 39 R CB -0.174 30.105 30.300 -0.035 0.000 0.870 39 R HN 0.522 8.739 8.270 -0.088 0.000 0.445 40 D N -2.718 117.635 120.400 -0.079 0.000 2.219 40 D HA -0.186 4.426 4.640 -0.047 0.000 0.205 40 D C 0.933 177.212 176.300 -0.036 0.000 0.970 40 D CA 2.399 56.358 54.000 -0.069 0.000 0.851 40 D CB -0.391 40.340 40.800 -0.116 0.000 0.943 40 D HN -0.157 8.127 8.370 -0.117 0.016 0.488 41 L N -2.947 118.258 121.223 -0.030 0.000 2.189 41 L HA -0.064 4.298 4.340 0.038 0.000 0.199 41 L C 0.224 177.108 176.870 0.022 0.000 1.074 41 L CA 1.295 56.150 54.840 0.024 0.000 0.783 41 L CB 1.005 43.106 42.059 0.069 0.000 0.955 41 L HN -0.907 7.117 8.230 -0.056 0.172 0.460 42 C N -1.839 117.469 119.300 0.014 0.000 2.534 42 C HA 0.422 4.883 4.460 0.003 0.000 0.309 42 C C -1.400 173.590 174.990 -0.000 0.000 1.072 42 C CA -3.247 55.776 59.018 0.008 0.000 1.441 42 C CB 0.680 28.431 27.740 0.018 0.000 1.906 42 C HN 0.484 8.603 8.230 0.009 0.116 0.429 43 P HA 0.001 4.497 4.420 -0.005 -0.079 0.226 43 P C 1.276 178.575 177.300 -0.002 0.000 1.153 43 P CA 1.293 64.388 63.100 -0.007 0.000 0.777 43 P CB 0.419 32.111 31.700 -0.013 0.000 0.794 44 R N -1.936 118.550 120.500 -0.023 0.000 2.127 44 R HA -0.239 4.060 4.340 -0.067 0.000 0.238 44 R C 1.879 178.219 176.300 0.068 0.000 1.134 44 R CA 2.846 58.909 56.100 -0.062 0.000 0.975 44 R CB -0.926 29.270 30.300 -0.172 0.000 0.865 44 R HN 0.221 8.416 8.270 -0.030 0.057 0.447 45 L N -2.547 118.735 121.223 0.098 0.000 2.376 45 L HA -0.013 4.527 4.340 0.333 0.000 0.219 45 L C 1.272 178.213 176.870 0.118 0.000 1.133 45 L CA 2.125 57.069 54.840 0.173 0.000 0.816 45 L CB -0.249 41.871 42.059 0.101 0.000 0.933 45 L HN -0.624 7.602 8.230 0.045 0.032 0.449 46 A N -2.967 119.899 122.820 0.076 0.000 2.172 46 A HA 0.005 4.637 4.320 0.025 -0.297 0.216 46 A C 1.073 178.687 177.584 0.050 0.000 1.154 46 A CA 1.329 53.390 52.037 0.041 0.000 0.701 46 A CB -0.022 18.989 19.000 0.018 0.000 0.789 46 A HN -0.661 7.364 8.150 0.063 0.162 0.465 47 E N -1.140 119.125 120.200 0.109 0.000 2.354 47 E HA 0.184 4.567 4.350 0.054 0.000 0.252 47 E C -1.868 174.752 176.600 0.033 0.000 1.330 47 E CA -1.382 55.078 56.400 0.100 0.000 1.658 47 E CB -1.235 28.557 29.700 0.154 0.000 1.460 47 E HN -0.615 7.673 8.360 0.179 0.179 0.435 48 V N -0.064 119.837 119.914 -0.021 0.000 2.472 48 V HA 0.079 4.125 4.120 -0.123 0.000 0.290 48 V C -0.177 175.909 176.094 -0.014 0.000 1.037 48 V CA -1.714 60.553 62.300 -0.055 0.000 0.908 48 V CB 1.422 33.234 31.823 -0.017 0.000 0.985 48 V HN -0.901 7.202 8.190 0.005 0.090 0.454 49 S N 7.687 123.388 115.700 0.002 0.000 2.430 49 S HA 0.186 4.648 4.470 -0.012 0.000 0.289 49 S C -1.104 173.478 174.600 -0.031 0.000 1.143 49 S CA -1.441 56.755 58.200 -0.007 0.000 1.067 49 S CB 0.277 63.480 63.200 0.005 0.000 0.964 49 S HN 0.401 8.724 8.310 0.021 0.000 0.485 50 V N 5.776 125.661 119.914 -0.050 0.000 2.481 50 V HA 0.067 4.111 4.120 -0.126 0.000 0.286 50 V C -0.703 175.347 176.094 -0.075 0.000 1.042 50 V CA -0.983 61.263 62.300 -0.090 0.000 0.928 50 V CB 0.676 32.439 31.823 -0.100 0.000 0.986 50 V HN 0.506 8.674 8.190 -0.036 0.000 0.462 51 E N 6.702 126.840 120.200 -0.103 0.000 2.314 51 E HA 0.352 4.671 4.350 -0.051 0.000 0.272 51 E C -2.362 174.176 176.600 -0.102 0.000 0.884 51 E CA -1.644 54.709 56.400 -0.079 0.000 0.753 51 E CB 3.931 33.590 29.700 -0.068 0.000 1.213 51 E HN 0.083 8.358 8.360 -0.143 0.000 0.432 52 L N 3.561 124.740 121.223 -0.074 0.000 2.362 52 L HA 0.543 4.920 4.340 -0.138 -0.120 0.275 52 L C -0.403 176.424 176.870 -0.072 0.000 0.998 52 L CA -0.766 54.015 54.840 -0.098 0.000 0.820 52 L CB 2.574 44.587 42.059 -0.077 0.000 1.270 52 L HN 0.390 8.594 8.230 -0.044 0.000 0.415 53 R N 1.321 121.766 120.500 -0.091 0.000 2.919 53 R HA 0.380 4.703 4.340 -0.028 0.000 0.260 53 R C -0.736 175.497 176.300 -0.112 0.000 1.067 53 R CA -3.341 52.730 56.100 -0.049 0.000 1.003 53 R CB 2.638 32.948 30.300 0.016 0.000 1.192 53 R HN 0.916 9.115 8.270 -0.118 0.000 0.488 54 M N 1.212 120.779 119.600 -0.056 0.000 3.102 54 M HA -0.375 4.055 4.480 -0.083 0.000 0.269 54 M C 0.643 176.846 176.300 -0.162 0.000 1.551 54 M CA 1.744 56.999 55.300 -0.075 0.000 1.629 54 M CB -1.483 31.113 32.600 -0.006 0.000 1.324 54 M HN 0.339 8.622 8.290 -0.012 0.000 0.509 55 G N 1.608 110.218 108.800 -0.317 0.000 2.316 55 G HA2 -0.257 3.466 3.960 -0.396 0.000 0.203 55 G HA3 -0.257 3.377 3.960 -0.544 0.000 0.203 55 G C -1.722 172.791 174.900 -0.644 0.000 0.999 55 G CA -0.109 44.702 45.100 -0.481 0.000 0.649 55 G HN 0.391 8.410 8.290 -0.413 0.024 0.489 56 Y N -0.225 119.967 120.300 -0.180 0.000 2.442 56 Y HA 0.508 5.121 4.550 -0.122 -0.137 0.344 56 Y C -2.144 173.636 175.900 -0.200 0.000 0.976 56 Y CA -1.092 56.916 58.100 -0.153 0.000 1.040 56 Y CB 3.546 41.935 38.460 -0.119 0.000 1.228 56 Y HN -0.592 7.412 8.280 -0.172 0.173 0.451 57 L N 3.636 124.847 121.223 -0.021 0.000 2.259 57 L HA 0.376 4.597 4.340 -0.198 0.000 0.288 57 L C -1.764 174.993 176.870 -0.189 0.000 1.051 57 L CA -0.832 53.905 54.840 -0.172 0.000 0.824 57 L CB 1.262 43.145 42.059 -0.293 0.000 1.206 57 L HN 1.260 9.407 8.230 0.060 0.119 0.429 58 V N 9.089 128.894 119.914 -0.182 0.000 2.304 58 V HA 0.084 4.218 4.120 -0.233 -0.154 0.269 58 V C -1.444 174.506 176.094 -0.241 0.000 1.036 58 V CA -0.682 61.498 62.300 -0.201 0.000 0.840 58 V CB -0.084 31.657 31.823 -0.137 0.000 1.036 58 V HN 0.927 8.923 8.190 -0.161 0.097 0.466 59 L N 9.148 130.151 121.223 -0.367 0.000 2.375 59 L HA 0.328 4.637 4.340 -0.252 -0.120 0.271 59 L C -1.001 175.730 176.870 -0.231 0.000 1.107 59 L CA -0.387 54.221 54.840 -0.386 0.000 0.806 59 L CB 1.395 42.995 42.059 -0.766 0.000 1.146 59 L HN 1.126 8.981 8.230 -0.446 0.107 0.447 60 K N 0.883 121.287 120.400 0.008 0.000 2.482 60 K HA 0.601 5.239 4.320 0.219 -0.186 0.251 60 K C -2.022 174.728 176.600 0.251 0.000 0.936 60 K CA -1.318 55.062 56.287 0.155 0.000 0.791 60 K CB 4.110 36.640 32.500 0.050 0.000 1.213 60 K HN 0.643 8.895 8.250 0.004 0.000 0.428 61 A N 3.021 126.015 122.820 0.290 0.000 2.350 61 A HA 0.688 4.986 4.320 -0.038 0.000 0.324 61 A C -2.726 174.874 177.584 0.026 0.000 1.118 61 A CA -3.591 48.458 52.037 0.019 0.000 0.783 61 A CB 1.379 20.159 19.000 -0.365 0.000 1.236 61 A HN 0.098 8.467 8.150 0.364 0.000 0.457 62 P HA -0.033 4.407 4.420 0.033 0.000 0.259 62 P C -0.539 176.786 177.300 0.041 0.000 1.635 62 P CA 0.135 63.261 63.100 0.044 0.000 1.199 62 P CB -1.406 30.326 31.700 0.054 0.000 1.850 63 G N 2.617 111.429 108.800 0.020 0.000 2.797 63 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.195 63 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.195 63 G C -1.070 173.818 174.900 -0.021 0.000 1.026 63 G CA -0.014 45.085 45.100 -0.002 0.000 0.759 63 G HN 0.226 8.513 8.290 0.024 0.018 0.475 64 M N 0.851 120.427 119.600 -0.040 0.000 2.578 64 M HA 0.398 4.855 4.480 -0.038 0.000 0.321 64 M C -0.344 176.032 176.300 0.126 0.000 1.182 64 M CA -2.355 52.908 55.300 -0.062 0.000 0.965 64 M CB 1.740 34.090 32.600 -0.416 0.000 1.694 64 M HN -0.664 7.486 8.290 -0.030 0.122 0.461 65 L N 0.904 122.254 121.223 0.211 0.000 2.469 65 L HA -0.071 4.352 4.340 0.137 0.000 0.172 65 L C 0.523 177.590 176.870 0.329 0.000 1.042 65 L CA 0.481 55.452 54.840 0.217 0.000 0.992 65 L CB -0.714 41.433 42.059 0.147 0.000 1.556 65 L HN 0.317 8.652 8.230 0.174 0.000 0.497 66 R N -2.605 117.971 120.500 0.127 0.000 2.500 66 R HA 0.537 5.089 4.340 -0.006 -0.216 0.275 66 R C -0.518 175.653 176.300 -0.216 0.000 1.051 66 R CA -0.722 55.363 56.100 -0.025 0.000 1.088 66 R CB 0.762 31.023 30.300 -0.065 0.000 1.063 66 R HN 0.047 8.365 8.270 0.080 0.000 0.511 67 L N 2.468 123.395 121.223 -0.492 0.000 2.471 67 L HA 0.328 4.403 4.340 -0.440 0.000 0.263 67 L C -2.440 174.156 176.870 -0.457 0.000 0.985 67 L CA -0.596 53.859 54.840 -0.642 0.000 0.868 67 L CB 2.963 44.206 42.059 -1.359 0.000 1.203 67 L HN 1.015 8.850 8.230 -0.464 0.116 0.429 68 D N 6.056 126.272 120.400 -0.306 0.000 2.359 68 D HA 0.529 5.217 4.640 -0.218 -0.179 0.230 68 D C -0.713 175.507 176.300 -0.134 0.000 1.118 68 D CA -1.380 52.481 54.000 -0.231 0.000 0.844 68 D CB 0.437 41.065 40.800 -0.286 0.000 1.059 68 D HN 0.036 8.239 8.370 -0.278 0.000 0.493 69 I N 2.727 123.267 120.570 -0.049 0.000 2.441 69 I HA 0.455 4.665 4.170 0.066 0.000 0.295 69 I C -2.288 173.955 176.117 0.210 0.000 0.994 69 I CA -3.201 58.140 61.300 0.068 0.000 1.144 69 I CB 2.179 40.209 38.000 0.050 0.000 1.314 69 I HN 0.677 8.716 8.210 -0.103 0.108 0.445 70 P HA 0.040 4.604 4.420 -0.059 -0.180 0.261 70 P C -0.100 177.257 177.300 0.095 0.000 1.203 70 P CA 0.170 63.326 63.100 0.094 0.000 0.767 70 P CB -0.290 31.448 31.700 0.064 0.000 0.785 71 L N 4.449 125.679 121.223 0.013 0.000 1.933 71 L HA -0.375 4.219 4.340 0.424 0.000 0.220 71 L C 0.839 177.793 176.870 0.140 0.000 1.078 71 L CA 2.979 57.904 54.840 0.143 0.000 0.773 71 L CB 0.283 42.258 42.059 -0.140 0.000 0.890 71 L HN -0.106 7.933 8.230 -0.141 0.106 0.434 72 D N -5.799 114.629 120.400 0.047 0.000 2.783 72 D HA 0.063 4.716 4.640 0.021 0.000 0.306 72 D C -0.362 175.946 176.300 0.014 0.000 1.633 72 D CA 0.090 54.114 54.000 0.039 0.000 0.796 72 D CB -0.347 40.495 40.800 0.071 0.000 1.230 72 D HN -0.203 8.161 8.370 -0.011 0.000 0.441 73 V N -3.346 116.546 119.914 -0.036 0.000 3.490 73 V HA 0.046 4.146 4.120 -0.033 0.000 0.315 73 V C -1.011 175.061 176.094 -0.038 0.000 1.284 73 V CA -0.007 62.256 62.300 -0.062 0.000 1.233 73 V CB -0.473 31.253 31.823 -0.163 0.000 1.101 73 V HN -0.179 7.976 8.190 -0.058 0.000 0.425 74 I N 0.063 120.627 120.570 -0.009 0.000 2.441 74 I HA 0.153 4.321 4.170 -0.004 0.000 0.295 74 I C -0.150 175.976 176.117 0.014 0.000 0.994 74 I CA -0.978 60.323 61.300 0.002 0.000 1.144 74 I CB 0.951 38.955 38.000 0.006 0.000 1.314 74 I HN -0.553 7.541 8.210 0.000 0.117 0.445 75 E N 2.829 123.035 120.200 0.011 0.000 2.945 75 E HA 0.160 4.527 4.350 0.029 0.000 0.196 75 E C -1.221 175.386 176.600 0.010 0.000 0.965 75 E CA -0.202 56.208 56.400 0.017 0.000 1.270 75 E CB 1.671 31.379 29.700 0.013 0.000 1.045 75 E HN 0.356 8.720 8.360 0.006 0.000 0.474 76 D N 0.923 121.326 120.400 0.005 0.000 2.589 76 D HA 0.169 4.811 4.640 0.003 0.000 0.268 76 D C 0.380 176.676 176.300 -0.006 0.000 1.182 76 D CA -0.952 53.048 54.000 0.001 0.000 1.087 76 D CB 1.473 42.274 40.800 0.002 0.000 1.186 76 D HN -0.305 8.067 8.370 0.004 0.000 0.620 77 D N -2.892 117.504 120.400 -0.007 0.000 2.369 77 D HA -0.057 4.571 4.640 -0.021 0.000 0.211 77 D C -0.492 175.800 176.300 -0.014 0.000 1.077 77 D CA 0.690 54.682 54.000 -0.013 0.000 0.842 77 D CB 0.075 40.870 40.800 -0.009 0.000 0.947 77 D HN 0.119 8.487 8.370 -0.003 0.000 0.509 78 D N -0.285 120.111 120.400 -0.007 0.000 2.363 78 D HA 0.026 4.666 4.640 0.001 0.000 0.226 78 D C -0.606 175.691 176.300 -0.005 0.000 1.020 78 D CA 1.225 55.225 54.000 -0.001 0.000 0.892 78 D CB 0.427 41.231 40.800 0.007 0.000 0.900 78 D HN -0.341 8.117 8.370 -0.004 -0.090 0.531 79 S N 1.338 117.025 115.700 -0.022 0.000 2.465 79 S HA -0.168 4.287 4.470 -0.025 0.000 0.307 79 S C -0.539 174.034 174.600 -0.045 0.000 1.187 79 S CA 0.431 58.605 58.200 -0.042 0.000 1.141 79 S CB 0.138 63.288 63.200 -0.083 0.000 1.108 79 S HN -0.389 7.829 8.310 -0.024 0.077 0.525 80 V N 7.309 127.217 119.914 -0.009 0.000 2.393 80 V HA -0.210 3.922 4.120 0.020 0.000 0.257 80 V C -0.663 175.447 176.094 0.026 0.000 1.040 80 V CA 0.073 62.389 62.300 0.026 0.000 1.097 80 V CB -1.023 30.845 31.823 0.075 0.000 1.101 80 V HN 0.230 8.421 8.190 0.001 0.000 0.479 81 R N 7.521 128.017 120.500 -0.006 0.000 2.220 81 R HA 0.106 4.579 4.340 -0.009 -0.138 0.340 81 R C -0.784 175.550 176.300 0.057 0.000 1.076 81 R CA -0.636 55.460 56.100 -0.006 0.000 0.920 81 R CB -0.523 29.740 30.300 -0.061 0.000 1.062 81 R HN -0.097 8.159 8.270 -0.023 0.000 0.469 82 Y N 6.634 126.930 120.300 -0.006 0.000 2.320 82 Y HA -0.012 4.546 4.550 0.013 0.000 0.334 82 Y C -1.681 174.238 175.900 0.031 0.000 1.055 82 Y CA -1.021 57.090 58.100 0.019 0.000 1.143 82 Y CB 2.804 41.285 38.460 0.036 0.000 1.193 82 Y HN 1.070 9.366 8.280 0.210 0.110 0.477 83 Q N 8.884 128.597 119.800 -0.144 0.000 2.369 83 Q HA -0.026 4.331 4.340 0.028 0.000 0.247 83 Q C -1.325 174.740 176.000 0.108 0.000 1.083 83 Q CA 0.017 55.800 55.803 -0.035 0.000 0.905 83 Q CB -0.099 28.565 28.738 -0.123 0.000 1.305 83 Q HN 0.407 8.380 8.270 -0.496 0.000 0.465 84 M N 6.184 125.902 119.600 0.196 0.000 2.528 84 M HA 0.344 4.997 4.480 0.288 0.000 0.318 84 M C -1.994 174.362 176.300 0.094 0.000 1.195 84 M CA -1.572 53.864 55.300 0.227 0.000 1.000 84 M CB 3.766 36.542 32.600 0.294 0.000 1.615 84 M HN 0.455 8.845 8.290 0.167 0.000 0.469 85 L N 3.894 125.153 121.223 0.060 0.000 2.462 85 L HA 0.533 5.028 4.340 -0.047 -0.183 0.255 85 L C -1.704 175.108 176.870 -0.098 0.000 1.076 85 L CA -0.515 54.310 54.840 -0.025 0.000 0.920 85 L CB 1.899 43.952 42.059 -0.011 0.000 1.214 85 L HN 0.053 8.345 8.230 0.103 0.000 0.472 86 V N 6.609 126.395 119.914 -0.214 0.000 2.326 86 V HA 0.064 3.993 4.120 -0.318 0.000 0.249 86 V C 0.517 176.386 176.094 -0.376 0.000 1.114 86 V CA -0.326 61.739 62.300 -0.390 0.000 1.028 86 V CB -1.816 29.553 31.823 -0.757 0.000 1.170 86 V HN 0.051 8.118 8.190 -0.205 0.000 0.494 87 G N 10.751 119.366 108.800 -0.308 0.000 4.886 87 G HA2 -0.421 3.389 3.960 -0.251 0.000 0.305 87 G HA3 -0.421 3.344 3.960 -0.326 0.000 0.305 87 G C -0.562 174.233 174.900 -0.175 0.000 1.483 87 G CA 1.336 46.273 45.100 -0.271 0.000 1.029 87 G HN -0.209 7.928 8.290 -0.255 0.000 0.746 88 E N 1.722 121.822 120.200 -0.167 0.000 2.789 88 E HA 0.036 4.328 4.350 -0.097 0.000 0.217 88 E C -1.606 174.928 176.600 -0.110 0.000 0.970 88 E CA -0.833 55.498 56.400 -0.115 0.000 1.201 88 E CB 0.290 29.934 29.700 -0.094 0.000 1.069 88 E HN 0.086 8.326 8.360 -0.200 0.000 0.499 89 Q N 2.205 121.918 119.800 -0.145 0.000 2.360 89 Q HA 0.192 4.474 4.340 -0.097 0.000 0.254 89 Q C -1.117 174.821 176.000 -0.104 0.000 0.975 89 Q CA -0.777 54.948 55.803 -0.129 0.000 0.912 89 Q CB 0.940 29.575 28.738 -0.171 0.000 1.212 89 Q HN -0.617 7.428 8.270 -0.190 0.111 0.452 90 T N 9.028 123.545 114.554 -0.062 0.000 2.727 90 T HA 0.457 5.019 4.350 -0.026 -0.228 0.295 90 T C -0.258 174.434 174.700 -0.012 0.000 0.915 90 T CA 1.075 63.156 62.100 -0.032 0.000 1.066 90 T CB -0.067 68.786 68.868 -0.025 0.000 0.891 90 T HN 0.257 8.462 8.240 -0.057 0.000 0.516 91 V N 1.554 121.478 119.914 0.015 0.000 2.925 91 V HA 0.466 4.610 4.120 0.039 0.000 0.311 91 V C -2.015 174.138 176.094 0.098 0.000 1.104 91 V CA -2.828 59.504 62.300 0.052 0.000 0.954 91 V CB 4.124 35.982 31.823 0.060 0.000 1.022 91 V HN 0.370 8.575 8.190 0.025 0.000 0.427 92 D N 4.848 125.305 120.400 0.096 0.000 2.325 92 D HA 0.292 5.133 4.640 0.091 -0.146 0.251 92 D C -0.055 176.330 176.300 0.141 0.000 1.196 92 D CA 1.210 55.269 54.000 0.099 0.000 0.866 92 D CB 0.030 40.868 40.800 0.065 0.000 1.101 92 D HN 0.271 8.691 8.370 0.083 0.000 0.476 93 V N -1.090 118.921 119.914 0.161 0.000 2.769 93 V HA 0.462 4.660 4.120 0.131 0.000 0.312 93 V C -2.266 173.882 176.094 0.089 0.000 1.061 93 V CA -2.562 59.826 62.300 0.147 0.000 0.931 93 V CB 3.112 35.056 31.823 0.202 0.000 1.010 93 V HN 0.670 8.968 8.190 0.180 0.000 0.433 94 V N 3.392 123.313 119.914 0.013 0.000 2.432 94 V HA 0.511 4.886 4.120 -0.003 -0.257 0.275 94 V C -0.936 175.151 176.094 -0.011 0.000 1.043 94 V CA -1.063 61.223 62.300 -0.024 0.000 0.925 94 V CB 1.371 33.144 31.823 -0.084 0.000 0.985 94 V HN 0.790 8.857 8.190 -0.010 0.117 0.466 95 D N 6.904 127.319 120.400 0.025 0.000 2.308 95 D HA -0.025 4.606 4.640 -0.015 0.000 0.251 95 D C 0.335 176.652 176.300 0.028 0.000 1.127 95 D CA 0.031 54.038 54.000 0.012 0.000 0.876 95 D CB 1.956 42.771 40.800 0.025 0.000 1.176 95 D HN 0.323 8.724 8.370 0.052 0.000 0.446 96 E N 5.513 125.742 120.200 0.049 0.000 2.481 96 E HA 0.038 4.440 4.350 0.087 0.000 0.195 96 E C -0.167 176.469 176.600 0.059 0.000 1.047 96 E CA -0.259 56.192 56.400 0.085 0.000 0.867 96 E CB 0.601 30.394 29.700 0.156 0.000 0.858 96 E HN -0.316 8.070 8.360 0.044 0.000 0.513 97 G N -0.925 107.901 108.800 0.043 0.000 2.539 97 G HA2 -0.200 3.849 3.960 0.040 0.000 0.686 97 G HA3 -0.200 3.783 3.960 0.038 0.000 0.686 97 G C 0.178 175.101 174.900 0.039 0.000 1.258 97 G CA -0.547 44.577 45.100 0.039 0.000 0.846 97 G HN -0.568 8.001 8.290 0.034 -0.258 0.647 98 E N 0.869 121.093 120.200 0.040 0.000 2.171 98 E HA -0.385 3.990 4.350 0.042 0.000 0.197 98 E C 2.034 178.669 176.600 0.057 0.000 0.997 98 E CA 3.345 59.772 56.400 0.045 0.000 0.810 98 E CB -0.250 29.476 29.700 0.043 0.000 0.738 98 E HN 0.557 8.941 8.360 0.040 0.000 0.467 99 L N -5.099 116.153 121.223 0.048 0.000 2.083 99 L HA -0.055 4.327 4.340 0.069 0.000 0.209 99 L C 1.679 178.602 176.870 0.088 0.000 1.083 99 L CA 2.819 57.691 54.840 0.054 0.000 0.752 99 L CB -0.986 41.080 42.059 0.011 0.000 0.899 99 L HN -0.363 7.861 8.230 0.037 0.029 0.433 100 A N -1.282 121.579 122.820 0.068 0.000 1.930 100 A HA -0.231 4.144 4.320 0.091 0.000 0.215 100 A C 1.687 179.378 177.584 0.179 0.000 1.176 100 A CA 2.411 54.510 52.037 0.103 0.000 0.632 100 A CB -0.926 18.111 19.000 0.062 0.000 0.819 100 A HN -0.190 7.869 8.150 0.049 0.121 0.445 101 A N -0.459 122.431 122.820 0.116 0.000 1.851 101 A HA -0.261 4.233 4.320 0.094 -0.118 0.216 101 A C 2.103 179.759 177.584 0.119 0.000 1.195 101 A CA 2.770 54.865 52.037 0.097 0.000 0.622 101 A CB -0.531 18.500 19.000 0.052 0.000 0.831 101 A HN -0.349 7.770 8.150 0.085 0.081 0.444 102 A N -1.477 121.414 122.820 0.119 0.000 1.902 102 A HA -0.295 4.069 4.320 0.074 0.000 0.217 102 A C 1.258 178.929 177.584 0.145 0.000 1.181 102 A CA 2.891 54.993 52.037 0.108 0.000 0.623 102 A CB -0.676 18.381 19.000 0.095 0.000 0.818 102 A HN 0.020 8.235 8.150 0.109 0.000 0.443 103 W N -0.814 120.491 121.300 0.009 0.000 2.318 103 W HA -0.379 4.286 4.660 0.009 0.000 0.313 103 W C 1.717 178.253 176.519 0.028 0.000 1.221 103 W CA 4.308 61.658 57.345 0.008 0.000 1.266 103 W CB 0.130 29.582 29.460 -0.013 0.000 1.150 103 W HN -0.537 7.842 8.180 0.331 0.000 0.496 104 I N -1.730 118.959 120.570 0.198 0.000 3.030 104 I HA -0.278 3.771 4.170 -0.202 0.000 0.270 104 I C 1.328 177.448 176.117 0.004 0.000 1.211 104 I CA 0.082 61.405 61.300 0.039 0.000 1.479 104 I CB -0.173 37.943 38.000 0.193 0.000 1.105 104 I HN -0.253 8.165 8.210 0.346 0.000 0.447 105 S N 1.581 117.300 115.700 0.031 0.000 2.469 105 S HA -0.209 4.469 4.470 0.012 -0.201 0.238 105 S C 1.233 175.815 174.600 -0.030 0.000 0.998 105 S CA 3.401 61.606 58.200 0.010 0.000 0.957 105 S CB -0.319 62.898 63.200 0.027 0.000 0.764 105 S HN 0.384 8.657 8.310 0.074 0.081 0.514 106 N N 0.847 119.507 118.700 -0.068 0.000 2.258 106 N HA -0.105 4.589 4.740 -0.075 0.000 0.183 106 N C 1.804 177.229 175.510 -0.142 0.000 1.029 106 N CA 2.068 55.056 53.050 -0.104 0.000 0.857 106 N CB 0.066 38.478 38.487 -0.125 0.000 1.008 106 N HN -0.572 7.627 8.380 -0.070 0.140 0.433 107 H N 0.739 119.615 119.070 -0.323 0.000 2.363 107 H HA -0.175 4.214 4.556 -0.278 0.000 0.301 107 H C 1.394 176.603 175.328 -0.197 0.000 1.074 107 H CA 2.943 58.794 56.048 -0.329 0.000 1.354 107 H CB 0.378 29.802 29.762 -0.564 0.000 1.397 107 H HN -0.551 7.587 8.280 -0.237 0.000 0.516 108 A N -4.185 118.592 122.820 -0.071 0.000 1.930 108 A HA -0.079 4.184 4.320 -0.094 0.000 0.215 108 A C 0.555 178.090 177.584 -0.081 0.000 1.176 108 A CA 1.245 53.247 52.037 -0.058 0.000 0.632 108 A CB 1.175 20.191 19.000 0.025 0.000 0.819 108 A HN 0.492 8.500 8.150 -0.024 0.128 0.445 109 G N -2.903 105.856 108.800 -0.069 0.000 2.308 109 G HA2 -0.303 3.681 3.960 -0.068 0.000 0.221 109 G HA3 -0.303 3.614 3.960 -0.071 0.000 0.221 109 G C -0.487 174.397 174.900 -0.026 0.000 1.032 109 G CA 0.347 45.411 45.100 -0.060 0.000 0.623 109 G HN -0.247 7.916 8.290 -0.058 0.091 0.506 110 V N -3.346 116.562 119.914 -0.009 0.000 2.834 110 V HA 0.460 4.583 4.120 0.006 0.000 0.313 110 V C -2.021 174.085 176.094 0.021 0.000 1.060 110 V CA -3.944 58.361 62.300 0.009 0.000 0.989 110 V CB 0.603 32.438 31.823 0.020 0.000 1.041 110 V HN -0.597 7.497 8.190 -0.010 0.090 0.459 111 P HA 0.043 4.481 4.420 0.030 0.000 0.263 111 P C -1.493 175.831 177.300 0.040 0.000 1.345 111 P CA 0.140 63.259 63.100 0.032 0.000 1.119 111 P CB -1.949 29.770 31.700 0.032 0.000 1.363 112 C N 1.747 121.073 119.300 0.043 0.000 3.080 112 C HA 0.646 5.224 4.460 0.047 -0.091 0.307 112 C C -1.930 173.089 174.990 0.048 0.000 1.311 112 C CA -2.301 56.748 59.018 0.050 0.000 1.533 112 C CB 5.006 32.785 27.740 0.066 0.000 1.970 112 C HN -0.093 8.162 8.230 0.042 0.000 0.467 113 R N -2.431 118.092 120.500 0.037 0.000 2.651 113 R HA 0.489 4.871 4.340 0.071 0.000 0.278 113 R C -2.051 174.280 176.300 0.053 0.000 1.010 113 R CA -2.076 54.045 56.100 0.036 0.000 0.896 113 R CB 2.913 33.196 30.300 -0.030 0.000 1.211 113 R HN 0.704 8.994 8.270 0.034 0.000 0.456 114 I N 2.735 123.362 120.570 0.094 0.000 2.556 114 I HA 0.039 4.406 4.170 0.120 -0.125 0.284 114 I C -0.943 175.242 176.117 0.113 0.000 1.114 114 I CA 0.650 62.028 61.300 0.130 0.000 1.418 114 I CB -0.094 38.008 38.000 0.170 0.000 1.394 114 I HN 0.610 8.887 8.210 0.111 0.000 0.552 115 L N 5.556 126.835 121.223 0.093 0.000 2.408 115 L HA 0.654 5.123 4.340 0.009 -0.123 0.268 115 L C -1.886 174.914 176.870 -0.118 0.000 0.986 115 L CA -1.620 53.221 54.840 0.002 0.000 0.820 115 L CB 3.957 46.006 42.059 -0.018 0.000 1.303 115 L HN 1.139 9.317 8.230 0.105 0.115 0.411 116 K N 2.527 122.759 120.400 -0.280 0.000 2.316 116 K HA 0.283 4.140 4.320 -0.773 0.000 0.267 116 K C -0.854 175.575 176.600 -0.286 0.000 1.025 116 K CA -1.516 54.400 56.287 -0.619 0.000 0.896 116 K CB 1.703 33.562 32.500 -1.068 0.000 1.124 116 K HN 0.782 8.899 8.250 -0.176 0.027 0.451 117 V N 8.821 128.615 119.914 -0.199 0.000 2.599 117 V HA -0.271 3.894 4.120 0.074 0.000 0.300 117 V C -0.538 175.563 176.094 0.011 0.000 1.034 117 V CA 1.013 63.309 62.300 -0.005 0.000 1.115 117 V CB -0.428 31.443 31.823 0.081 0.000 0.934 117 V HN -0.183 7.846 8.190 -0.267 0.000 0.485 118 H N 8.953 128.000 119.070 -0.037 0.000 2.548 118 H HA 0.247 4.751 4.556 -0.087 0.000 0.331 118 H C -0.510 174.810 175.328 -0.012 0.000 1.093 118 H CA -1.958 54.063 56.048 -0.044 0.000 1.367 118 H CB 2.654 32.401 29.762 -0.025 0.000 1.455 118 H HN -0.420 7.977 8.280 0.194 0.000 0.519 119 P HA -0.097 4.281 4.420 -0.070 0.000 0.239 119 P C -0.497 176.757 177.300 -0.078 0.000 1.184 119 P CA 1.147 64.157 63.100 -0.148 0.000 0.760 119 P CB -0.125 31.452 31.700 -0.204 0.000 0.884 120 D N -0.024 120.354 120.400 -0.036 0.000 2.091 120 D HA -0.139 4.504 4.640 0.005 0.000 0.199 120 D C 1.462 177.789 176.300 0.045 0.000 0.980 120 D CA 1.599 55.618 54.000 0.032 0.000 0.831 120 D CB -0.696 40.168 40.800 0.107 0.000 0.987 120 D HN -0.279 7.985 8.370 -0.048 0.078 0.460 121 M N -0.833 118.810 119.600 0.072 0.000 2.156 121 M HA -0.061 4.451 4.480 0.053 0.000 0.264 121 M C 1.389 177.728 176.300 0.066 0.000 1.067 121 M CA 0.414 55.755 55.300 0.069 0.000 1.131 121 M CB 0.182 32.837 32.600 0.091 0.000 1.368 121 M HN -0.591 7.761 8.290 0.104 0.000 0.416 122 A N -2.812 120.051 122.820 0.071 0.000 1.315 122 A HA -0.434 3.915 4.320 0.049 0.000 0.333 122 A C -0.854 176.799 177.584 0.114 0.000 1.730 122 A CA 2.127 54.203 52.037 0.065 0.000 1.091 122 A CB -1.760 17.261 19.000 0.036 0.000 1.471 122 A HN 0.255 8.451 8.150 0.077 0.000 0.722 123 E N 1.249 121.509 120.200 0.100 0.000 2.249 123 E HA 0.080 4.528 4.350 0.163 0.000 0.280 123 E C -0.649 176.018 176.600 0.113 0.000 1.016 123 E CA -0.100 56.372 56.400 0.120 0.000 0.830 123 E CB 0.722 30.470 29.700 0.080 0.000 1.081 123 E HN -0.251 8.112 8.360 0.073 0.041 0.395 124 V N 2.471 122.468 119.914 0.139 0.000 3.305 124 V HA -0.008 4.077 4.120 -0.060 0.000 0.247 124 V C 0.212 176.251 176.094 -0.092 0.000 1.426 124 V CA 0.088 62.364 62.300 -0.040 0.000 1.162 124 V CB 1.213 32.901 31.823 -0.226 0.000 0.961 124 V HN 0.355 8.682 8.190 0.227 0.000 0.449 125 R N -1.223 119.330 120.500 0.088 0.000 3.471 125 R HA -0.408 4.051 4.340 0.198 0.000 0.317 125 R C -0.781 175.666 176.300 0.246 0.000 0.656 125 R CA 1.229 57.414 56.100 0.142 0.000 1.624 125 R CB -1.012 29.328 30.300 0.066 0.000 1.657 125 R HN 0.022 8.425 8.270 0.222 0.000 0.468 126 W N -2.099 119.076 121.300 -0.208 0.000 3.078 126 W HA -0.155 4.259 4.660 -0.409 0.000 0.462 126 W C -2.771 173.689 176.519 -0.099 0.000 1.863 126 W CA -0.235 56.998 57.345 -0.187 0.000 0.459 126 W CB -0.213 29.295 29.460 0.080 0.000 2.859 126 W HN -0.463 7.463 8.180 -0.213 0.126 0.416 127 P HA 0.073 4.312 4.420 -0.302 0.000 0.258 127 P C -1.495 175.709 177.300 -0.159 0.000 1.187 127 P CA 0.205 63.017 63.100 -0.481 0.000 0.767 127 P CB 0.563 31.808 31.700 -0.757 0.000 0.770 128 S N 4.024 119.718 115.700 -0.009 0.000 2.851 128 S HA -0.101 4.494 4.470 0.208 0.000 0.227 128 S C -0.408 174.222 174.600 0.050 0.000 0.958 128 S CA 0.372 58.627 58.200 0.092 0.000 0.990 128 S CB 0.304 63.545 63.200 0.068 0.000 0.790 128 S HN 0.156 8.584 8.310 -0.046 -0.146 0.509 129 L N -2.210 119.002 121.223 -0.018 0.000 3.843 129 L HA -0.261 4.032 4.340 -0.077 0.000 0.411 129 L C -0.878 175.976 176.870 -0.026 0.000 1.205 129 L CA 0.691 55.516 54.840 -0.026 0.000 0.945 129 L CB -1.719 40.362 42.059 0.036 0.000 1.929 129 L HN -0.264 7.747 8.230 -0.100 0.159 0.934 130 E N 0.000 120.173 120.200 -0.044 0.000 2.725 130 E HA 0.000 4.338 4.350 -0.019 0.000 0.291 130 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 130 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 130 E HN 0.000 8.303 8.360 -0.069 0.016 0.440