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 2kzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNARDNKFNT WNDSRGNYWS DYEGSDENGD GIGDSAYAVN PEAGSMDYMP DATA SEQUENCE LMEYLHSSPV LPTARFTSDI TEGFAPLSVR FKDFSENATS RLWMFGDGNT DATA SEQUENCE SDSPSPLHTF FNEGEYIVSL IVSNENDSDS ASVTIRALEH HHHHH 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 N N 2.189 120.894 118.700 0.009 0.000 2.697 2 N HA 0.415 5.160 4.740 0.008 0.000 0.272 2 N C -1.737 173.780 175.510 0.011 0.000 1.381 2 N CA -1.002 52.054 53.050 0.010 0.000 0.797 2 N CB 1.322 39.816 38.487 0.011 0.000 1.523 2 N HN 0.269 8.655 8.380 0.010 0.000 0.518 3 A N 0.309 123.136 122.820 0.011 0.000 2.343 3 A HA 0.446 4.774 4.320 0.013 0.000 0.316 3 A C -0.784 176.809 177.584 0.015 0.000 1.104 3 A CA -0.364 51.680 52.037 0.012 0.000 0.768 3 A CB 1.236 20.241 19.000 0.008 0.000 1.213 3 A HN 0.281 8.437 8.150 0.010 0.000 0.456 4 R N 3.509 124.021 120.500 0.019 0.000 2.574 4 R HA 0.194 4.546 4.340 0.020 0.000 0.288 4 R C -2.118 174.195 176.300 0.022 0.000 1.004 4 R CA -1.138 54.977 56.100 0.024 0.000 0.895 4 R CB 2.007 32.330 30.300 0.038 0.000 1.191 4 R HN 0.282 8.564 8.270 0.020 0.000 0.444 5 D N 4.473 124.881 120.400 0.012 0.000 2.440 5 D HA 0.141 4.785 4.640 0.007 0.000 0.239 5 D C -1.098 175.190 176.300 -0.020 0.000 1.084 5 D CA -0.340 53.659 54.000 -0.001 0.000 0.843 5 D CB 0.004 40.798 40.800 -0.011 0.000 1.097 5 D HN 0.106 8.481 8.370 0.010 0.000 0.531 6 N N 1.077 119.767 118.700 -0.018 0.000 2.324 6 N HA 0.060 4.697 4.740 -0.171 0.000 0.285 6 N C -1.056 174.384 175.510 -0.116 0.000 1.076 6 N CA -0.089 52.906 53.050 -0.093 0.000 0.864 6 N CB 1.628 40.134 38.487 0.032 0.000 1.632 6 N HN 0.220 8.605 8.380 0.009 0.000 0.478 7 K N 1.963 122.177 120.400 -0.311 0.000 2.426 7 K HA 0.195 4.491 4.320 -0.041 0.000 0.254 7 K C -1.260 175.094 176.600 -0.411 0.000 0.936 7 K CA -0.266 55.897 56.287 -0.208 0.000 0.801 7 K CB 1.559 33.984 32.500 -0.125 0.000 1.139 7 K HN 0.156 8.137 8.250 -0.448 0.000 0.424 8 F N 1.077 121.038 119.950 0.019 0.000 2.529 8 F HA 0.222 4.765 4.527 0.026 0.000 0.320 8 F C -0.554 175.267 175.800 0.035 0.000 1.118 8 F CA -0.181 57.835 58.000 0.026 0.000 0.915 8 F CB 1.593 40.607 39.000 0.024 0.000 1.161 8 F HN 0.233 8.642 8.300 0.181 0.000 0.445 9 N N 3.304 122.129 118.700 0.207 0.000 2.521 9 N HA 0.073 4.920 4.740 0.177 0.000 0.269 9 N C -1.642 173.973 175.510 0.176 0.000 1.079 9 N CA -0.094 53.057 53.050 0.168 0.000 0.980 9 N CB 1.678 40.234 38.487 0.116 0.000 1.667 9 N HN 0.067 8.564 8.380 0.196 0.000 0.498 10 T N 2.554 117.222 114.554 0.189 0.000 2.812 10 T HA 0.187 4.647 4.350 0.183 0.000 0.282 10 T C -1.040 173.809 174.700 0.249 0.000 0.990 10 T CA -0.093 62.117 62.100 0.184 0.000 0.960 10 T CB 0.977 69.919 68.868 0.123 0.000 0.948 10 T HN 0.154 8.503 8.240 0.182 0.000 0.438 11 W N 7.001 128.319 121.300 0.030 0.000 2.294 11 W HA 0.115 4.788 4.660 0.023 0.000 0.314 11 W C -1.713 174.819 176.519 0.022 0.000 1.044 11 W CA -0.473 56.886 57.345 0.023 0.000 1.284 11 W CB 0.811 30.282 29.460 0.019 0.000 1.231 11 W HN 0.261 8.628 8.180 0.312 0.000 0.419 12 N N 6.644 125.063 118.700 -0.467 0.000 2.354 12 N HA 0.112 4.683 4.740 -0.281 0.000 0.287 12 N C -1.883 173.234 175.510 -0.656 0.000 1.016 12 N CA 0.500 53.302 53.050 -0.413 0.000 0.871 12 N CB 2.044 40.407 38.487 -0.206 0.000 1.299 12 N HN 0.044 8.113 8.380 -0.518 0.000 0.482 13 D N 3.748 123.852 120.400 -0.493 0.000 2.890 13 D HA 0.107 4.512 4.640 -0.392 0.000 0.233 13 D C -1.037 175.175 176.300 -0.146 0.000 1.306 13 D CA 0.434 54.200 54.000 -0.389 0.000 0.929 13 D CB 2.101 42.636 40.800 -0.443 0.000 1.512 13 D HN 0.096 8.276 8.370 -0.317 0.000 0.568 14 S N 3.333 118.972 115.700 -0.102 0.000 2.502 14 S HA 0.332 4.795 4.470 -0.011 0.000 0.304 14 S C -0.759 173.834 174.600 -0.013 0.000 1.097 14 S CA -0.634 57.547 58.200 -0.032 0.000 1.045 14 S CB 1.510 64.697 63.200 -0.022 0.000 1.019 14 S HN 0.160 8.393 8.310 -0.128 0.000 0.481 15 R N 2.181 122.689 120.500 0.013 0.000 2.621 15 R HA 0.374 4.709 4.340 -0.008 0.000 0.284 15 R C -1.082 175.214 176.300 -0.006 0.000 0.998 15 R CA -0.124 55.977 56.100 0.002 0.000 0.895 15 R CB 1.045 31.349 30.300 0.007 0.000 1.195 15 R HN 0.275 8.562 8.270 0.029 0.000 0.450 16 G N 1.674 110.429 108.800 -0.076 0.000 2.633 16 G HA2 -0.043 3.716 3.960 -0.335 0.000 0.299 16 G HA3 -0.043 3.815 3.960 -0.169 0.000 0.299 16 G C -2.195 172.456 174.900 -0.415 0.000 1.501 16 G CA 0.257 45.188 45.100 -0.282 0.000 0.887 16 G HN 0.176 8.426 8.290 -0.066 0.000 0.561 17 N N 2.077 120.374 118.700 -0.672 0.000 2.576 17 N HA 0.236 4.851 4.740 -0.209 0.000 0.269 17 N C -1.529 173.749 175.510 -0.386 0.000 1.058 17 N CA 0.129 52.963 53.050 -0.360 0.000 0.860 17 N CB 1.158 39.561 38.487 -0.140 0.000 1.249 17 N HN 0.094 7.963 8.380 -0.852 0.000 0.525 18 Y N 1.685 122.089 120.300 0.173 0.000 2.446 18 Y HA 0.382 5.026 4.550 0.157 0.000 0.345 18 Y C -0.654 175.413 175.900 0.278 0.000 0.984 18 Y CA -1.049 57.153 58.100 0.169 0.000 1.058 18 Y CB 1.341 39.843 38.460 0.069 0.000 1.220 18 Y HN 0.109 8.416 8.280 0.045 0.000 0.455 19 W N 1.724 123.123 121.300 0.165 0.000 3.137 19 W HA 0.338 5.054 4.660 0.094 0.000 0.324 19 W C -1.972 174.598 176.519 0.085 0.000 1.253 19 W CA -1.151 56.252 57.345 0.097 0.000 1.183 19 W CB 1.246 30.741 29.460 0.059 0.000 1.424 19 W HN 0.103 8.353 8.180 0.117 0.000 0.566 20 S N 0.821 116.620 115.700 0.166 0.000 2.600 20 S HA 0.185 4.505 4.470 -0.249 0.000 0.300 20 S C -1.992 172.705 174.600 0.162 0.000 1.087 20 S CA -0.582 57.613 58.200 -0.007 0.000 0.965 20 S CB 2.321 65.536 63.200 0.025 0.000 1.089 20 S HN -0.155 8.345 8.310 0.317 0.000 0.496 21 D N 0.487 120.928 120.400 0.069 0.000 2.649 21 D HA 0.112 4.922 4.640 0.283 0.000 0.249 21 D C -1.372 175.013 176.300 0.142 0.000 1.112 21 D CA -0.383 53.726 54.000 0.183 0.000 0.850 21 D CB 1.813 42.731 40.800 0.196 0.000 1.399 21 D HN 0.038 8.377 8.370 -0.052 0.000 0.503 22 Y N 4.396 124.739 120.300 0.072 0.000 2.480 22 Y HA -0.029 4.539 4.550 0.030 0.000 0.341 22 Y C -0.492 175.431 175.900 0.039 0.000 1.031 22 Y CA 0.225 58.352 58.100 0.044 0.000 1.295 22 Y CB 0.608 39.094 38.460 0.043 0.000 1.162 22 Y HN 0.289 8.756 8.280 0.313 0.000 0.523 23 E N 7.982 127.889 120.200 -0.488 0.000 2.149 23 E HA 0.220 4.369 4.350 -0.335 0.000 0.255 23 E C -1.361 174.851 176.600 -0.647 0.000 0.888 23 E CA -0.344 55.794 56.400 -0.436 0.000 0.742 23 E CB 0.856 30.436 29.700 -0.200 0.000 1.164 23 E HN 0.162 8.287 8.360 -0.391 0.000 0.422 24 G N 3.174 111.537 108.800 -0.729 0.000 2.824 24 G HA2 0.214 3.982 3.960 -0.321 0.000 0.288 24 G HA3 0.214 3.809 3.960 -0.609 0.000 0.288 24 G C -1.013 173.796 174.900 -0.151 0.000 1.554 24 G CA 0.315 45.134 45.100 -0.468 0.000 1.107 24 G HN 0.054 7.981 8.290 -0.605 0.000 0.566 25 S N 3.702 119.346 115.700 -0.094 0.000 2.789 25 S HA 0.173 4.642 4.470 -0.002 0.000 0.286 25 S C -1.285 173.303 174.600 -0.020 0.000 1.153 25 S CA 0.015 58.196 58.200 -0.031 0.000 1.084 25 S CB 1.775 64.959 63.200 -0.027 0.000 1.036 25 S HN -0.087 8.155 8.310 -0.113 0.000 0.484 26 D N 2.870 123.269 120.400 -0.002 0.000 2.857 26 D HA 0.116 4.753 4.640 -0.005 0.000 0.227 26 D C -1.064 175.241 176.300 0.008 0.000 1.192 26 D CA 0.316 54.316 54.000 -0.000 0.000 0.857 26 D CB 1.700 42.500 40.800 -0.000 0.000 1.645 26 D HN 0.060 8.436 8.370 0.010 0.000 0.482 27 E N 1.051 121.254 120.200 0.006 0.000 2.210 27 E HA 0.215 4.572 4.350 0.011 0.000 0.266 27 E C -1.032 175.572 176.600 0.007 0.000 0.883 27 E CA -0.567 55.837 56.400 0.008 0.000 0.761 27 E CB 1.442 31.146 29.700 0.007 0.000 1.156 27 E HN 0.257 8.619 8.360 0.002 0.000 0.412 28 N N 2.770 121.475 118.700 0.008 0.000 2.549 28 N HA 0.166 4.909 4.740 0.005 0.000 0.290 28 N C -0.790 174.724 175.510 0.007 0.000 1.122 28 N CA 0.713 53.767 53.050 0.007 0.000 0.885 28 N CB 1.063 39.554 38.487 0.007 0.000 1.455 28 N HN 0.259 8.645 8.380 0.010 0.000 0.521 29 G N 2.021 110.825 108.800 0.006 0.000 2.552 29 G HA2 0.143 4.107 3.960 0.007 0.000 0.324 29 G HA3 0.143 4.106 3.960 0.006 0.000 0.324 29 G C -1.681 173.222 174.900 0.006 0.000 1.217 29 G CA -0.227 44.877 45.100 0.006 0.000 0.989 29 G HN 0.273 8.566 8.290 0.005 0.000 0.490 30 D N -2.136 118.267 120.400 0.006 0.000 2.583 30 D HA 0.592 5.235 4.640 0.005 0.000 0.248 30 D C -0.659 175.644 176.300 0.005 0.000 1.209 30 D CA -0.767 53.236 54.000 0.005 0.000 0.848 30 D CB 2.634 43.438 40.800 0.005 0.000 1.431 30 D HN 0.894 9.268 8.370 0.006 0.000 0.436 31 G N -0.126 108.677 108.800 0.005 0.000 2.402 31 G HA2 0.048 4.011 3.960 0.005 0.000 0.301 31 G HA3 0.048 4.011 3.960 0.005 0.000 0.301 31 G C -2.298 172.605 174.900 0.005 0.000 1.615 31 G CA 0.398 45.501 45.100 0.005 0.000 0.889 31 G HN 0.283 8.575 8.290 0.005 0.000 0.647 32 I N 0.204 120.777 120.570 0.005 0.000 2.667 32 I HA 0.133 4.306 4.170 0.005 0.000 0.288 32 I C -0.943 175.178 176.117 0.007 0.000 1.267 32 I CA -0.488 60.815 61.300 0.006 0.000 1.055 32 I CB 1.941 39.945 38.000 0.006 0.000 1.294 32 I HN 0.214 8.427 8.210 0.006 0.000 0.429 33 G N 6.766 115.570 108.800 0.007 0.000 2.415 33 G HA2 0.256 4.221 3.960 0.008 0.000 0.317 33 G HA3 0.256 4.220 3.960 0.007 0.000 0.317 33 G C -1.683 173.223 174.900 0.009 0.000 1.152 33 G CA -0.227 44.878 45.100 0.008 0.000 0.956 33 G HN 0.117 8.411 8.290 0.006 0.000 0.458 34 D N 3.095 123.502 120.400 0.012 0.000 2.375 34 D HA 0.130 4.779 4.640 0.014 0.000 0.247 34 D C -0.323 175.989 176.300 0.020 0.000 1.061 34 D CA -0.442 53.567 54.000 0.015 0.000 0.834 34 D CB 1.500 42.309 40.800 0.014 0.000 1.247 34 D HN 0.088 8.465 8.370 0.012 0.000 0.489 35 S N 4.174 119.889 115.700 0.025 0.000 2.482 35 S HA 0.264 4.756 4.470 0.037 0.000 0.303 35 S C -1.076 173.555 174.600 0.051 0.000 1.091 35 S CA -0.291 57.930 58.200 0.036 0.000 1.057 35 S CB 1.642 64.861 63.200 0.031 0.000 1.031 35 S HN 0.256 8.579 8.310 0.022 0.000 0.485 36 A N 4.412 127.273 122.820 0.068 0.000 2.359 36 A HA 0.272 4.639 4.320 0.080 0.000 0.303 36 A C -1.637 176.029 177.584 0.136 0.000 1.066 36 A CA 0.146 52.230 52.037 0.079 0.000 0.730 36 A CB 1.350 20.375 19.000 0.041 0.000 1.211 36 A HN 0.138 8.329 8.150 0.068 0.000 0.439 37 Y N 4.028 124.328 120.300 0.001 0.000 2.346 37 Y HA 0.123 4.673 4.550 0.001 0.000 0.332 37 Y C -1.375 174.526 175.900 0.001 0.000 0.985 37 Y CA 0.043 58.144 58.100 0.001 0.000 1.112 37 Y CB 1.636 40.096 38.460 0.001 0.000 1.170 37 Y HN 0.162 8.552 8.280 0.183 0.000 0.447 38 A N 6.422 128.981 122.820 -0.434 0.000 2.306 38 A HA 0.351 4.564 4.320 -0.178 0.000 0.314 38 A C -1.023 176.221 177.584 -0.566 0.000 1.164 38 A CA -1.119 50.711 52.037 -0.346 0.000 0.822 38 A CB 1.279 20.154 19.000 -0.209 0.000 1.130 38 A HN 0.234 8.104 8.150 -0.465 0.000 0.496 39 V N 2.033 121.787 119.914 -0.266 0.000 2.313 39 V HA -0.110 3.864 4.120 -0.243 0.000 0.252 39 V C -0.624 175.397 176.094 -0.123 0.000 1.112 39 V CA -0.247 61.956 62.300 -0.162 0.000 0.984 39 V CB -0.701 31.125 31.823 0.005 0.000 1.157 39 V HN 0.154 8.257 8.190 -0.144 0.000 0.493 40 N N 8.188 126.795 118.700 -0.154 0.000 2.457 40 N HA 0.382 5.082 4.740 -0.067 0.000 0.250 40 N C -1.106 174.379 175.510 -0.041 0.000 0.982 40 N CA -1.679 51.319 53.050 -0.087 0.000 0.941 40 N CB 0.197 38.626 38.487 -0.097 0.000 1.120 40 N HN -0.210 8.022 8.380 -0.246 0.000 0.505 41 P HA -0.029 4.398 4.420 0.012 0.000 0.208 41 P C -0.342 176.958 177.300 0.001 0.000 1.203 41 P CA 0.724 63.824 63.100 -0.000 0.000 0.920 41 P CB 0.614 32.314 31.700 0.000 0.000 0.769 42 E N -2.474 117.724 120.200 -0.004 0.000 2.442 42 E HA 0.072 4.422 4.350 0.000 0.000 0.261 42 E C -1.554 175.043 176.600 -0.005 0.000 0.935 42 E CA -0.941 55.458 56.400 -0.002 0.000 0.856 42 E CB 1.847 31.548 29.700 0.001 0.000 1.571 42 E HN -0.194 8.163 8.360 -0.006 0.000 0.431 43 A N 0.295 123.113 122.820 -0.003 0.000 2.293 43 A HA 0.322 4.638 4.320 -0.006 0.000 0.302 43 A C 0.645 178.228 177.584 -0.001 0.000 1.119 43 A CA -0.347 51.688 52.037 -0.003 0.000 0.823 43 A CB 0.668 19.667 19.000 -0.002 0.000 1.097 43 A HN 0.157 8.307 8.150 -0.000 0.000 0.491 44 G N 0.327 109.126 108.800 -0.001 0.000 3.064 44 G HA2 0.024 3.985 3.960 0.002 0.000 0.286 44 G HA3 0.024 3.985 3.960 0.001 0.000 0.286 44 G C -0.301 174.602 174.900 0.005 0.000 0.834 44 G CA -0.462 44.639 45.100 0.002 0.000 1.856 44 G HN 0.345 8.633 8.290 -0.003 0.000 0.559 45 S N 5.021 120.724 115.700 0.006 0.000 3.729 45 S HA 0.059 4.535 4.470 0.010 0.000 0.235 45 S C -0.711 173.897 174.600 0.014 0.000 1.367 45 S CA -0.096 58.110 58.200 0.009 0.000 0.907 45 S CB -0.618 62.587 63.200 0.008 0.000 1.471 45 S HN -0.118 8.147 8.310 0.005 0.048 0.476 46 M N 4.809 124.421 119.600 0.019 0.000 2.053 46 M HA 0.119 4.616 4.480 0.028 0.000 0.297 46 M C -1.593 174.733 176.300 0.044 0.000 0.921 46 M CA 0.103 55.419 55.300 0.028 0.000 0.918 46 M CB 1.181 33.794 32.600 0.021 0.000 1.499 46 M HN -0.412 7.855 8.290 0.017 0.033 0.422 47 D N 5.094 125.532 120.400 0.062 0.000 2.855 47 D HA 0.123 4.805 4.640 0.070 0.000 0.241 47 D C -1.459 174.925 176.300 0.140 0.000 1.277 47 D CA 0.495 54.539 54.000 0.074 0.000 0.918 47 D CB 1.830 42.654 40.800 0.040 0.000 1.462 47 D HN 0.177 8.584 8.370 0.061 0.000 0.559 48 Y N 3.146 123.442 120.300 -0.007 0.000 2.354 48 Y HA 0.274 4.819 4.550 -0.008 0.000 0.330 48 Y C -1.637 174.257 175.900 -0.009 0.000 1.011 48 Y CA -0.083 58.012 58.100 -0.008 0.000 1.099 48 Y CB 1.178 39.634 38.460 -0.007 0.000 1.179 48 Y HN 0.117 8.480 8.280 0.139 0.000 0.442 49 M N 9.511 128.841 119.600 -0.450 0.000 2.182 49 M HA 0.405 4.511 4.480 -0.624 0.000 0.266 49 M C -2.697 173.352 176.300 -0.420 0.000 0.989 49 M CA -1.993 53.022 55.300 -0.476 0.000 1.003 49 M CB 0.909 33.382 32.600 -0.213 0.000 1.812 49 M HN 0.061 8.224 8.290 -0.213 0.000 0.472 50 P HA 0.343 4.680 4.420 -0.139 0.000 0.279 50 P C -1.843 175.366 177.300 -0.151 0.000 1.276 50 P CA -0.594 62.368 63.100 -0.231 0.000 0.801 50 P CB 0.901 32.494 31.700 -0.178 0.000 1.127 51 L N 0.693 121.855 121.223 -0.102 0.000 2.409 51 L HA 0.366 4.637 4.340 -0.116 0.000 0.272 51 L C -0.783 176.013 176.870 -0.123 0.000 0.980 51 L CA 0.370 55.147 54.840 -0.106 0.000 0.826 51 L CB 1.896 43.904 42.059 -0.085 0.000 1.268 51 L HN -0.048 8.137 8.230 -0.075 0.000 0.407 52 M N 5.427 124.922 119.600 -0.174 0.000 2.106 52 M HA 0.237 4.578 4.480 -0.231 0.000 0.288 52 M C -1.333 174.714 176.300 -0.421 0.000 0.941 52 M CA -0.155 54.979 55.300 -0.278 0.000 0.934 52 M CB 1.321 33.749 32.600 -0.288 0.000 1.551 52 M HN 0.186 8.376 8.290 -0.166 0.000 0.437 53 E N 2.876 122.843 120.200 -0.388 0.000 2.202 53 E HA 0.291 4.410 4.350 -0.384 0.000 0.272 53 E C -1.495 174.842 176.600 -0.438 0.000 0.951 53 E CA -0.534 55.645 56.400 -0.369 0.000 0.813 53 E CB 0.962 30.552 29.700 -0.184 0.000 1.151 53 E HN 0.092 8.279 8.360 -0.288 0.000 0.398 54 Y N 0.088 120.358 120.300 -0.050 0.000 2.631 54 Y HA 0.140 4.662 4.550 -0.046 0.000 0.328 54 Y C -0.593 175.247 175.900 -0.101 0.000 1.118 54 Y CA -0.781 57.287 58.100 -0.053 0.000 1.206 54 Y CB 0.532 38.976 38.460 -0.027 0.000 1.337 54 Y HN 0.201 8.397 8.280 -0.141 0.000 0.515 55 L N 0.530 121.816 121.223 0.104 0.000 2.431 55 L HA 0.197 4.436 4.340 -0.169 0.000 0.260 55 L C 0.193 177.055 176.870 -0.012 0.000 1.098 55 L CA -0.811 54.004 54.840 -0.041 0.000 0.800 55 L CB 0.895 42.951 42.059 -0.004 0.000 1.210 55 L HN 0.043 8.381 8.230 0.181 0.000 0.465 56 H N 0.647 119.743 119.070 0.044 0.000 2.864 56 H HA 0.077 4.654 4.556 0.035 0.000 0.281 56 H C -0.003 175.336 175.328 0.019 0.000 1.093 56 H CA -0.540 55.526 56.048 0.030 0.000 1.453 56 H CB 0.227 30.002 29.762 0.021 0.000 1.462 56 H HN 0.276 8.480 8.280 -0.126 0.000 0.480 57 S N 6.956 122.736 115.700 0.133 0.000 2.429 57 S HA -0.073 4.428 4.470 0.052 0.000 0.292 57 S C -0.478 174.153 174.600 0.051 0.000 1.183 57 S CA 0.286 58.525 58.200 0.064 0.000 1.088 57 S CB 0.264 63.483 63.200 0.032 0.000 1.018 57 S HN 0.385 8.782 8.310 0.144 0.000 0.511 58 S N 7.177 122.903 115.700 0.043 0.000 2.448 58 S HA 0.187 4.672 4.470 0.025 0.000 0.279 58 S C -1.685 172.922 174.600 0.012 0.000 1.195 58 S CA -1.913 56.303 58.200 0.027 0.000 1.051 58 S CB 0.439 63.656 63.200 0.028 0.000 0.948 58 S HN 0.090 8.426 8.310 0.043 0.000 0.493 59 P HA 0.104 4.524 4.420 -0.001 0.000 0.279 59 P C -1.397 175.902 177.300 -0.003 0.000 1.252 59 P CA -0.630 62.469 63.100 -0.002 0.000 0.811 59 P CB 0.978 32.674 31.700 -0.007 0.000 1.035 60 V N 0.753 120.665 119.914 -0.004 0.000 2.394 60 V HA 0.191 4.309 4.120 -0.003 0.000 0.282 60 V C -1.317 174.772 176.094 -0.007 0.000 1.031 60 V CA -1.075 61.223 62.300 -0.004 0.000 0.881 60 V CB 0.926 32.748 31.823 -0.002 0.000 0.982 60 V HN -0.157 8.031 8.190 -0.004 0.000 0.451 61 L N 4.176 125.394 121.223 -0.008 0.000 2.319 61 L HA 0.665 4.996 4.340 -0.014 0.000 0.267 61 L C -2.055 174.808 176.870 -0.011 0.000 1.011 61 L CA -4.191 50.642 54.840 -0.012 0.000 0.818 61 L CB -1.751 40.300 42.059 -0.014 0.000 1.316 61 L HN 0.064 8.290 8.230 -0.006 0.000 0.432 62 P HA 0.495 5.148 4.420 -0.011 -0.239 0.277 62 P C -1.230 176.063 177.300 -0.012 0.000 1.276 62 P CA -0.864 62.226 63.100 -0.017 0.000 0.788 62 P CB 1.599 33.280 31.700 -0.031 0.000 1.114 63 T N -0.174 114.376 114.554 -0.007 0.000 3.143 63 T HA 0.192 4.665 4.350 -0.000 -0.124 0.312 63 T C -1.824 172.882 174.700 0.010 0.000 0.986 63 T CA -0.028 62.075 62.100 0.005 0.000 1.024 63 T CB 2.177 71.057 68.868 0.020 0.000 1.030 63 T HN 0.033 8.268 8.240 -0.009 0.000 0.448 64 A N 6.308 129.130 122.820 0.004 0.000 2.391 64 A HA 0.162 4.464 4.320 -0.029 0.000 0.316 64 A C -1.230 176.421 177.584 0.112 0.000 1.381 64 A CA -0.867 51.172 52.037 0.003 0.000 0.998 64 A CB 0.173 19.140 19.000 -0.056 0.000 1.147 64 A HN 0.495 9.016 8.150 -0.001 -0.372 0.545 65 R N 3.306 123.912 120.500 0.178 0.000 2.750 65 R HA 0.367 4.861 4.340 0.257 0.000 0.281 65 R C -1.955 174.632 176.300 0.478 0.000 0.972 65 R CA -1.083 55.186 56.100 0.282 0.000 0.912 65 R CB 3.859 34.290 30.300 0.217 0.000 1.187 65 R HN -0.120 8.232 8.270 0.136 0.000 0.464 66 F N -1.409 118.676 119.950 0.224 0.000 2.693 66 F HA 0.752 5.598 4.527 0.331 -0.121 0.309 66 F C -2.063 173.939 175.800 0.337 0.000 1.129 66 F CA -2.040 56.131 58.000 0.286 0.000 0.948 66 F CB 2.710 41.840 39.000 0.218 0.000 1.315 66 F HN 0.166 8.595 8.300 0.214 0.000 0.447 67 T N 2.442 117.222 114.554 0.376 0.000 2.823 67 T HA 0.408 4.762 4.350 0.007 0.000 0.279 67 T C -0.723 174.168 174.700 0.319 0.000 0.998 67 T CA -2.123 60.108 62.100 0.219 0.000 0.994 67 T CB 2.038 71.094 68.868 0.312 0.000 0.960 67 T HN 0.619 9.138 8.240 0.466 0.000 0.448 68 S N 6.815 122.652 115.700 0.228 0.000 2.586 68 S HA 0.094 4.887 4.470 0.538 0.000 0.274 68 S C -0.080 174.561 174.600 0.067 0.000 1.281 68 S CA -0.374 58.011 58.200 0.308 0.000 1.035 68 S CB 1.900 65.311 63.200 0.352 0.000 0.962 68 S HN 0.261 8.614 8.310 0.072 0.000 0.512 69 D N 1.353 121.690 120.400 -0.106 0.000 2.077 69 D HA -0.199 4.404 4.640 -0.062 0.000 0.196 69 D C 0.314 176.572 176.300 -0.070 0.000 0.986 69 D CA 2.120 56.052 54.000 -0.113 0.000 0.829 69 D CB 0.488 41.161 40.800 -0.211 0.000 0.983 69 D HN 0.163 8.348 8.370 -0.308 0.000 0.453 70 I N -7.563 112.961 120.570 -0.077 0.000 2.607 70 I HA 0.258 4.394 4.170 -0.057 0.000 0.305 70 I C 0.453 176.563 176.117 -0.011 0.000 0.995 70 I CA -0.910 60.351 61.300 -0.064 0.000 1.148 70 I CB 2.158 40.078 38.000 -0.134 0.000 1.323 70 I HN -0.662 7.489 8.210 -0.100 0.000 0.461 71 T N -1.766 112.780 114.554 -0.013 0.000 3.018 71 T HA 0.041 4.413 4.350 0.036 0.000 0.246 71 T C 0.180 174.876 174.700 -0.007 0.000 1.026 71 T CA 0.256 62.360 62.100 0.007 0.000 1.081 71 T CB 0.964 69.833 68.868 0.003 0.000 0.970 71 T HN 0.284 8.508 8.240 -0.028 0.000 0.475 72 E N 0.652 120.836 120.200 -0.027 0.000 2.375 72 E HA 0.789 5.445 4.350 -0.036 -0.327 0.280 72 E C -1.291 175.282 176.600 -0.045 0.000 0.972 72 E CA -1.088 55.294 56.400 -0.030 0.000 0.782 72 E CB 2.999 32.692 29.700 -0.011 0.000 1.229 72 E HN -0.624 7.716 8.360 -0.034 0.000 0.439 73 G N 2.146 110.924 108.800 -0.037 0.000 2.339 73 G HA2 -0.067 3.932 3.960 0.065 0.000 0.275 73 G HA3 -0.067 3.840 3.960 -0.088 0.000 0.275 73 G C -2.691 172.218 174.900 0.014 0.000 1.323 73 G CA -0.181 44.912 45.100 -0.012 0.000 0.927 73 G HN -0.406 7.868 8.290 -0.028 0.000 0.486 74 F N -1.431 118.539 119.950 0.034 0.000 2.471 74 F HA 0.450 5.011 4.527 0.056 0.000 0.353 74 F C 0.274 176.104 175.800 0.051 0.000 1.113 74 F CA -2.762 55.270 58.000 0.053 0.000 1.262 74 F CB 0.550 39.592 39.000 0.070 0.000 1.146 74 F HN -0.051 8.384 8.300 0.225 0.000 0.578 75 A N 3.509 126.407 122.820 0.130 0.000 2.526 75 A HA -0.043 4.255 4.320 -0.037 0.000 0.267 75 A C -2.088 175.593 177.584 0.160 0.000 1.095 75 A CA -1.054 51.037 52.037 0.089 0.000 0.775 75 A CB -1.809 17.292 19.000 0.168 0.000 1.036 75 A HN 0.390 8.656 8.150 0.195 0.000 0.510 76 P HA 0.262 4.797 4.420 0.193 0.000 0.284 76 P C -0.691 176.638 177.300 0.049 0.000 1.292 76 P CA -1.348 61.779 63.100 0.045 0.000 0.800 76 P CB 1.007 32.628 31.700 -0.131 0.000 1.188 77 L N -6.936 114.280 121.223 -0.012 0.000 2.556 77 L HA 0.286 4.487 4.340 -0.233 0.000 0.226 77 L C -0.548 176.213 176.870 -0.182 0.000 1.089 77 L CA 1.379 56.137 54.840 -0.136 0.000 0.864 77 L CB 0.216 42.218 42.059 -0.095 0.000 1.067 77 L HN -0.096 8.151 8.230 0.028 0.000 0.477 78 S N -1.154 114.469 115.700 -0.127 0.000 2.774 78 S HA 0.136 4.489 4.470 -0.195 0.000 0.297 78 S C -1.270 173.231 174.600 -0.164 0.000 1.143 78 S CA -1.081 57.028 58.200 -0.152 0.000 1.090 78 S CB 0.653 63.787 63.200 -0.110 0.000 1.019 78 S HN -0.709 7.553 8.310 -0.079 0.000 0.482 79 V N 8.480 128.256 119.914 -0.231 0.000 2.289 79 V HA 0.149 4.103 4.120 -0.276 0.000 0.272 79 V C -1.453 174.319 176.094 -0.537 0.000 1.026 79 V CA -1.341 60.758 62.300 -0.336 0.000 0.807 79 V CB 1.229 32.908 31.823 -0.240 0.000 1.044 79 V HN 0.137 8.173 8.190 -0.257 0.000 0.443 80 R N 5.864 126.128 120.500 -0.394 0.000 2.265 80 R HA 0.158 4.502 4.340 -0.262 -0.162 0.314 80 R C -0.907 175.184 176.300 -0.349 0.000 1.053 80 R CA -1.478 54.440 56.100 -0.303 0.000 0.931 80 R CB -0.472 29.739 30.300 -0.148 0.000 1.024 80 R HN 0.101 8.198 8.270 -0.288 0.000 0.457 81 F N 4.573 124.507 119.950 -0.028 0.000 2.405 81 F HA 0.148 4.902 4.527 0.151 -0.137 0.355 81 F C -0.070 175.769 175.800 0.065 0.000 1.121 81 F CA -0.273 57.773 58.000 0.077 0.000 1.112 81 F CB 1.173 40.224 39.000 0.086 0.000 1.126 81 F HN -0.231 8.062 8.300 -0.011 0.000 0.481 82 K N 6.146 126.682 120.400 0.226 0.000 2.253 82 K HA 0.227 4.543 4.320 -0.007 0.000 0.277 82 K C -1.358 175.193 176.600 -0.081 0.000 1.053 82 K CA -1.757 54.523 56.287 -0.011 0.000 0.892 82 K CB 1.308 33.716 32.500 -0.155 0.000 1.102 82 K HN 0.031 8.442 8.250 0.270 0.000 0.469 83 D N 4.945 125.327 120.400 -0.031 0.000 2.255 83 D HA 0.105 4.961 4.640 0.211 -0.090 0.249 83 D C -0.842 175.282 176.300 -0.293 0.000 1.078 83 D CA -0.148 53.863 54.000 0.018 0.000 0.896 83 D CB 0.733 41.616 40.800 0.138 0.000 1.194 83 D HN 0.199 8.585 8.370 0.027 0.000 0.429 84 F N 0.085 120.127 119.950 0.153 0.000 2.835 84 F HA 0.203 4.780 4.527 0.083 0.000 0.342 84 F C -0.782 175.050 175.800 0.053 0.000 1.202 84 F CA -1.176 56.879 58.000 0.093 0.000 1.240 84 F CB 0.160 39.212 39.000 0.086 0.000 1.005 84 F HN 0.486 8.825 8.300 0.254 0.113 0.507 85 S N 2.032 117.809 115.700 0.128 0.000 2.555 85 S HA -0.164 4.591 4.470 0.051 -0.255 0.293 85 S C -0.301 174.333 174.600 0.056 0.000 1.248 85 S CA 1.825 60.054 58.200 0.047 0.000 1.096 85 S CB 0.365 63.535 63.200 -0.050 0.000 0.881 85 S HN -0.658 7.776 8.310 0.073 -0.080 0.498 86 E N 7.326 127.557 120.200 0.052 0.000 2.195 86 E HA 0.148 4.528 4.350 0.049 0.000 0.271 86 E C -0.697 175.913 176.600 0.015 0.000 0.923 86 E CA -1.563 54.862 56.400 0.043 0.000 0.790 86 E CB 2.482 32.211 29.700 0.048 0.000 1.155 86 E HN -0.145 8.243 8.360 0.046 0.000 0.402 87 N N 0.688 119.394 118.700 0.011 0.000 2.747 87 N HA -0.405 4.336 4.740 0.003 0.000 0.249 87 N C -1.993 173.511 175.510 -0.010 0.000 1.107 87 N CA 1.198 54.248 53.050 0.001 0.000 0.707 87 N CB -1.641 36.846 38.487 0.000 0.000 1.054 87 N HN 0.521 8.912 8.380 0.018 0.000 0.555 88 A N -3.030 119.781 122.820 -0.015 0.000 2.337 88 A HA 0.156 4.455 4.320 -0.035 0.000 0.329 88 A C -0.339 177.227 177.584 -0.030 0.000 1.146 88 A CA -1.250 50.768 52.037 -0.032 0.000 0.800 88 A CB 2.307 21.276 19.000 -0.051 0.000 1.220 88 A HN -0.564 7.570 8.150 -0.008 0.011 0.472 89 T N 2.649 117.182 114.554 -0.035 0.000 2.852 89 T HA -0.015 4.322 4.350 -0.021 0.000 0.256 89 T C 0.567 175.245 174.700 -0.036 0.000 1.038 89 T CA 2.275 64.357 62.100 -0.030 0.000 1.141 89 T CB 0.696 69.547 68.868 -0.028 0.000 0.869 89 T HN 0.357 8.573 8.240 -0.040 0.000 0.439 90 S N 0.017 115.684 115.700 -0.056 0.000 2.546 90 S HA 0.375 4.811 4.470 -0.057 0.000 0.274 90 S C -2.045 172.480 174.600 -0.126 0.000 1.121 90 S CA -0.468 57.690 58.200 -0.071 0.000 0.887 90 S CB 2.571 65.736 63.200 -0.057 0.000 1.094 90 S HN -0.605 7.668 8.310 -0.062 0.000 0.474 91 R N 2.562 122.957 120.500 -0.174 0.000 2.460 91 R HA 0.369 4.628 4.340 -0.311 -0.105 0.303 91 R C -1.905 174.154 176.300 -0.402 0.000 0.968 91 R CA -1.377 54.521 56.100 -0.336 0.000 0.889 91 R CB 1.170 31.199 30.300 -0.453 0.000 1.123 91 R HN 0.276 8.469 8.270 -0.130 0.000 0.455 92 L N 3.883 124.832 121.223 -0.458 0.000 2.298 92 L HA 0.442 4.657 4.340 -0.209 0.000 0.284 92 L C -2.022 174.569 176.870 -0.465 0.000 1.013 92 L CA -0.874 53.766 54.840 -0.333 0.000 0.824 92 L CB 2.968 44.900 42.059 -0.211 0.000 1.221 92 L HN 0.627 8.567 8.230 -0.484 0.000 0.418 93 W N 6.232 127.414 121.300 -0.195 0.000 2.342 93 W HA 0.196 4.557 4.660 -0.498 0.000 0.310 93 W C -1.012 175.290 176.519 -0.362 0.000 1.128 93 W CA -1.140 55.996 57.345 -0.349 0.000 1.322 93 W CB 0.345 29.688 29.460 -0.196 0.000 1.251 93 W HN 0.395 8.641 8.180 0.008 -0.062 0.439 94 M N 4.600 124.012 119.600 -0.313 0.000 2.036 94 M HA 0.279 4.715 4.480 -0.073 0.000 0.337 94 M C -1.118 174.962 176.300 -0.367 0.000 1.012 94 M CA -0.279 54.884 55.300 -0.228 0.000 0.962 94 M CB 0.241 32.741 32.600 -0.165 0.000 1.423 94 M HN 0.540 8.577 8.290 -0.422 0.000 0.405 95 F N 2.403 122.367 119.950 0.022 0.000 2.678 95 F HA 0.219 4.744 4.527 -0.002 0.000 0.291 95 F C 1.317 177.140 175.800 0.039 0.000 1.123 95 F CA 0.038 58.047 58.000 0.016 0.000 1.395 95 F CB 0.980 39.993 39.000 0.021 0.000 1.121 95 F HN 0.445 8.842 8.300 0.161 0.000 0.592 96 G N -1.053 107.859 108.800 0.186 0.000 2.148 96 G HA2 -0.338 3.673 3.960 0.084 0.000 0.203 96 G HA3 -0.338 3.693 3.960 0.118 0.000 0.203 96 G C -0.950 174.021 174.900 0.118 0.000 0.993 96 G CA -0.222 44.952 45.100 0.123 0.000 0.661 96 G HN 0.288 8.687 8.290 0.182 0.000 0.518 97 D N 0.508 120.993 120.400 0.141 0.000 2.505 97 D HA 0.216 4.904 4.640 0.079 0.000 0.250 97 D C 0.445 176.797 176.300 0.087 0.000 1.164 97 D CA -0.171 53.889 54.000 0.100 0.000 0.870 97 D CB 1.148 42.001 40.800 0.089 0.000 1.160 97 D HN -0.343 8.141 8.370 0.190 0.000 0.549 98 G N 6.167 115.005 108.800 0.062 0.000 2.536 98 G HA2 -0.438 3.545 3.960 0.039 0.000 0.280 98 G HA3 -0.438 3.550 3.960 0.047 0.000 0.280 98 G C -0.153 174.781 174.900 0.057 0.000 1.152 98 G CA 0.112 45.243 45.100 0.051 0.000 0.970 98 G HN 0.501 8.824 8.290 0.055 0.000 0.549 99 N N 3.101 121.838 118.700 0.061 0.000 2.328 99 N HA 0.218 4.988 4.740 0.049 0.000 0.277 99 N C -1.504 174.060 175.510 0.090 0.000 1.286 99 N CA 0.150 53.238 53.050 0.063 0.000 0.949 99 N CB 0.716 39.237 38.487 0.057 0.000 1.136 99 N HN 0.207 8.622 8.380 0.058 0.000 0.550 100 T N -7.343 107.262 114.554 0.084 0.000 2.868 100 T HA 0.440 4.993 4.350 0.137 -0.120 0.306 100 T C 0.389 175.151 174.700 0.103 0.000 1.224 100 T CA -1.426 60.730 62.100 0.094 0.000 1.012 100 T CB 3.193 72.086 68.868 0.041 0.000 1.221 100 T HN -0.378 7.904 8.240 0.070 0.000 0.499 101 S N -0.379 115.406 115.700 0.141 0.000 1.885 101 S HA -0.562 4.141 4.470 0.225 -0.097 0.220 101 S C -0.304 174.452 174.600 0.259 0.000 0.988 101 S CA 2.319 60.625 58.200 0.177 0.000 1.627 101 S CB -1.095 62.135 63.200 0.051 0.000 2.182 101 S HN 0.657 8.996 8.310 0.144 0.057 0.556 102 D N 5.211 125.709 120.400 0.162 0.000 2.367 102 D HA -0.059 4.660 4.640 0.132 0.000 0.255 102 D C -1.183 175.198 176.300 0.134 0.000 1.300 102 D CA 0.704 54.782 54.000 0.130 0.000 0.959 102 D CB -0.041 40.806 40.800 0.080 0.000 1.064 102 D HN -0.368 7.992 8.370 0.123 0.084 0.509 103 S N 4.186 119.962 115.700 0.127 0.000 2.451 103 S HA 0.338 4.864 4.470 0.094 0.000 0.301 103 S C -0.511 174.093 174.600 0.006 0.000 1.116 103 S CA -3.466 54.775 58.200 0.068 0.000 1.093 103 S CB 1.265 64.459 63.200 -0.009 0.000 1.017 103 S HN -0.288 8.110 8.310 0.145 0.000 0.482 104 P HA 0.100 4.505 4.420 -0.024 0.000 0.226 104 P C -1.097 176.164 177.300 -0.065 0.000 1.153 104 P CA 0.619 63.694 63.100 -0.042 0.000 0.777 104 P CB 0.223 31.886 31.700 -0.061 0.000 0.794 105 S N -1.628 114.027 115.700 -0.075 0.000 2.614 105 S HA 0.374 4.796 4.470 -0.079 0.000 0.275 105 S C -2.256 172.303 174.600 -0.068 0.000 1.161 105 S CA -2.290 55.859 58.200 -0.084 0.000 0.969 105 S CB 1.820 64.930 63.200 -0.149 0.000 1.059 105 S HN -0.710 7.506 8.310 -0.054 0.061 0.482 106 P HA 0.032 4.264 4.420 -0.313 0.000 0.222 106 P C -1.270 175.984 177.300 -0.076 0.000 1.153 106 P CA 1.004 64.011 63.100 -0.155 0.000 0.798 106 P CB -0.155 31.483 31.700 -0.103 0.000 0.796 107 L N -8.100 113.089 121.223 -0.056 0.000 2.325 107 L HA 0.363 4.746 4.340 -0.135 -0.124 0.279 107 L C -0.502 176.361 176.870 -0.013 0.000 1.054 107 L CA -1.072 53.717 54.840 -0.085 0.000 0.804 107 L CB 0.831 42.810 42.059 -0.133 0.000 1.200 107 L HN -0.766 7.402 8.230 -0.070 0.020 0.436 108 H N 1.364 120.231 119.070 -0.338 0.000 2.572 108 H HA 0.359 4.654 4.556 -0.434 0.000 0.359 108 H C -0.069 174.877 175.328 -0.636 0.000 1.134 108 H CA -1.103 54.652 56.048 -0.489 0.000 1.187 108 H CB 4.381 33.815 29.762 -0.546 0.000 1.597 108 H HN 0.327 8.399 8.280 -0.160 0.112 0.524 109 T N 6.234 120.401 114.554 -0.645 0.000 2.728 109 T HA 0.026 4.083 4.350 -0.555 -0.040 0.296 109 T C -0.816 173.368 174.700 -0.860 0.000 0.940 109 T CA 0.669 62.325 62.100 -0.740 0.000 1.013 109 T CB 0.057 68.385 68.868 -0.899 0.000 0.912 109 T HN 0.370 8.206 8.240 -0.673 0.000 0.484 110 F N 7.000 126.726 119.950 -0.373 0.000 2.375 110 F HA 0.063 4.492 4.527 -0.162 0.000 0.362 110 F C -0.388 175.292 175.800 -0.201 0.000 1.129 110 F CA -0.596 57.278 58.000 -0.210 0.000 1.154 110 F CB -0.015 38.947 39.000 -0.063 0.000 1.205 110 F HN -0.175 7.943 8.300 -0.304 0.000 0.513 111 F N 3.314 123.380 119.950 0.194 0.000 2.664 111 F HA -0.106 4.499 4.527 0.130 0.000 0.296 111 F C -0.279 175.634 175.800 0.187 0.000 1.125 111 F CA 0.647 58.735 58.000 0.146 0.000 1.444 111 F CB 0.608 39.656 39.000 0.081 0.000 1.114 111 F HN 0.168 8.638 8.300 0.282 0.000 0.576 112 N N -4.261 114.678 118.700 0.399 0.000 2.571 112 N HA 0.076 4.982 4.740 0.278 0.000 0.273 112 N C -2.047 173.654 175.510 0.319 0.000 1.340 112 N CA -1.248 51.990 53.050 0.314 0.000 0.789 112 N CB 2.354 41.001 38.487 0.266 0.000 1.514 112 N HN -0.519 8.097 8.380 0.446 0.032 0.499 113 E N -1.425 118.889 120.200 0.189 0.000 2.254 113 E HA 0.219 4.677 4.350 0.179 0.000 0.258 113 E C -1.008 175.551 176.600 -0.067 0.000 1.033 113 E CA -1.001 55.459 56.400 0.099 0.000 0.893 113 E CB 1.623 31.339 29.700 0.026 0.000 1.204 113 E HN -0.080 8.363 8.360 0.138 0.000 0.425 114 G N -3.041 105.596 108.800 -0.270 0.000 2.356 114 G HA2 -0.148 3.602 3.960 -0.349 0.000 0.300 114 G HA3 -0.148 3.420 3.960 -0.653 0.000 0.300 114 G C -2.984 171.521 174.900 -0.658 0.000 1.331 114 G CA -0.381 44.411 45.100 -0.513 0.000 0.905 114 G HN -0.482 7.694 8.290 -0.190 0.000 0.587 115 E N 1.181 121.062 120.200 -0.532 0.000 2.014 115 E HA 0.467 4.823 4.350 -0.269 -0.168 0.275 115 E C -1.078 175.313 176.600 -0.347 0.000 0.997 115 E CA -1.100 55.093 56.400 -0.344 0.000 0.804 115 E CB 0.836 30.429 29.700 -0.178 0.000 1.090 115 E HN 0.094 8.188 8.360 -0.442 0.000 0.401 116 Y N 5.352 125.638 120.300 -0.023 0.000 2.432 116 Y HA 0.162 4.744 4.550 0.052 0.000 0.322 116 Y C -0.677 175.258 175.900 0.059 0.000 1.246 116 Y CA -1.202 56.920 58.100 0.037 0.000 1.268 116 Y CB 2.543 41.043 38.460 0.067 0.000 1.276 116 Y HN 0.626 8.870 8.280 -0.060 0.000 0.499 117 I N 0.244 120.966 120.570 0.252 0.000 2.493 117 I HA 0.416 4.878 4.170 0.178 -0.185 0.279 117 I C -1.004 175.207 176.117 0.156 0.000 1.045 117 I CA -1.030 60.374 61.300 0.174 0.000 1.106 117 I CB 1.618 39.683 38.000 0.108 0.000 1.216 117 I HN 0.051 8.433 8.210 0.286 0.000 0.459 118 V N 7.939 127.957 119.914 0.175 0.000 2.498 118 V HA 0.115 4.204 4.120 -0.050 0.000 0.279 118 V C -1.228 174.895 176.094 0.048 0.000 1.048 118 V CA -1.046 61.277 62.300 0.039 0.000 0.967 118 V CB 1.092 32.883 31.823 -0.053 0.000 0.988 118 V HN -0.165 8.167 8.190 0.237 0.000 0.473 119 S N 5.976 121.577 115.700 -0.165 0.000 2.596 119 S HA 0.346 4.983 4.470 0.002 -0.165 0.318 119 S C -1.552 172.794 174.600 -0.424 0.000 1.097 119 S CA -1.359 56.741 58.200 -0.166 0.000 1.080 119 S CB 1.217 64.358 63.200 -0.098 0.000 0.991 119 S HN 0.303 8.461 8.310 -0.254 0.000 0.471 120 L N 8.143 129.032 121.223 -0.556 0.000 2.292 120 L HA 0.312 4.162 4.340 -0.818 0.000 0.284 120 L C -2.613 174.026 176.870 -0.386 0.000 1.065 120 L CA -0.668 53.757 54.840 -0.691 0.000 0.806 120 L CB 2.294 43.820 42.059 -0.888 0.000 1.175 120 L HN -0.070 7.936 8.230 -0.373 0.000 0.431 121 I N 6.108 126.430 120.570 -0.414 0.000 2.533 121 I HA 0.696 4.887 4.170 -0.197 -0.140 0.290 121 I C -2.553 173.397 176.117 -0.279 0.000 1.056 121 I CA -2.226 58.914 61.300 -0.266 0.000 1.057 121 I CB 3.189 41.067 38.000 -0.203 0.000 1.240 121 I HN -0.381 7.495 8.210 -0.557 0.000 0.423 122 V N 3.165 122.962 119.914 -0.195 0.000 2.919 122 V HA 0.932 5.048 4.120 -0.208 -0.120 0.316 122 V C -1.555 174.470 176.094 -0.115 0.000 1.077 122 V CA -2.974 59.224 62.300 -0.169 0.000 0.977 122 V CB 2.937 34.676 31.823 -0.141 0.000 1.039 122 V HN 0.942 9.041 8.190 -0.152 0.000 0.441 123 S N 0.261 115.902 115.700 -0.097 0.000 2.548 123 S HA 0.480 4.912 4.470 -0.064 0.000 0.286 123 S C -1.895 172.673 174.600 -0.054 0.000 1.098 123 S CA -1.165 56.993 58.200 -0.070 0.000 0.930 123 S CB 3.308 66.468 63.200 -0.067 0.000 1.070 123 S HN 0.224 8.471 8.310 -0.105 0.000 0.480 124 N N 2.039 120.714 118.700 -0.042 0.000 2.934 124 N HA 0.523 5.244 4.740 -0.031 0.000 0.253 124 N C -1.069 174.426 175.510 -0.026 0.000 1.466 124 N CA -1.249 51.782 53.050 -0.032 0.000 0.858 124 N CB 2.997 41.468 38.487 -0.028 0.000 1.459 124 N HN -0.219 8.136 8.380 -0.041 0.000 0.532 125 E N -1.174 119.013 120.200 -0.021 0.000 2.274 125 E HA -0.163 4.176 4.350 -0.019 0.000 0.194 125 E C 0.576 177.165 176.600 -0.018 0.000 0.996 125 E CA 1.523 57.912 56.400 -0.018 0.000 0.840 125 E CB 0.076 29.767 29.700 -0.015 0.000 0.772 125 E HN 0.336 8.684 8.360 -0.020 0.000 0.491 126 N N -0.563 118.126 118.700 -0.018 0.000 2.240 126 N HA -0.039 4.691 4.740 -0.016 0.000 0.187 126 N C -0.697 174.801 175.510 -0.019 0.000 1.042 126 N CA 1.173 54.212 53.050 -0.017 0.000 0.861 126 N CB 1.504 39.982 38.487 -0.015 0.000 1.026 126 N HN -0.419 8.186 8.380 -0.019 -0.236 0.441 127 D N -3.394 116.993 120.400 -0.022 0.000 2.652 127 D HA 0.265 4.891 4.640 -0.024 0.000 0.285 127 D C -2.451 173.831 176.300 -0.030 0.000 1.173 127 D CA -0.724 53.261 54.000 -0.024 0.000 0.981 127 D CB 3.968 44.754 40.800 -0.022 0.000 1.440 127 D HN -0.275 8.082 8.370 -0.022 0.000 0.485 128 S N -1.078 114.603 115.700 -0.033 0.000 2.557 128 S HA 0.229 4.739 4.470 -0.047 -0.069 0.291 128 S C -1.697 172.877 174.600 -0.042 0.000 1.116 128 S CA -1.125 57.049 58.200 -0.043 0.000 0.992 128 S CB 2.457 65.629 63.200 -0.047 0.000 1.028 128 S HN 0.051 8.343 8.310 -0.030 0.000 0.484 129 D N 3.765 124.136 120.400 -0.049 0.000 2.362 129 D HA 0.325 4.945 4.640 -0.033 0.000 0.247 129 D C -1.819 174.448 176.300 -0.055 0.000 1.050 129 D CA -0.789 53.187 54.000 -0.041 0.000 0.839 129 D CB 3.161 43.944 40.800 -0.029 0.000 1.283 129 D HN -0.153 8.183 8.370 -0.058 0.000 0.477 130 S N 1.995 117.670 115.700 -0.042 0.000 2.547 130 S HA 0.821 5.396 4.470 -0.075 -0.150 0.281 130 S C -1.512 173.083 174.600 -0.007 0.000 1.118 130 S CA -1.346 56.824 58.200 -0.050 0.000 0.947 130 S CB 2.474 65.634 63.200 -0.066 0.000 1.053 130 S HN 0.156 8.449 8.310 -0.030 0.000 0.482 131 A N 3.198 126.036 122.820 0.029 0.000 2.515 131 A HA 0.333 4.687 4.320 0.056 0.000 0.298 131 A C -2.307 175.391 177.584 0.191 0.000 1.059 131 A CA -0.507 51.585 52.037 0.092 0.000 0.698 131 A CB 2.346 21.409 19.000 0.106 0.000 1.289 131 A HN 0.630 8.785 8.150 0.008 0.000 0.404 132 S N 1.062 116.856 115.700 0.157 0.000 2.566 132 S HA 0.913 5.750 4.470 0.309 -0.181 0.298 132 S C -0.740 173.951 174.600 0.151 0.000 1.083 132 S CA -1.554 56.764 58.200 0.196 0.000 0.978 132 S CB 3.122 66.382 63.200 0.100 0.000 1.073 132 S HN 0.094 8.462 8.310 0.097 0.000 0.491 133 V N 2.848 122.876 119.914 0.190 0.000 2.876 133 V HA 0.300 4.435 4.120 0.026 0.000 0.312 133 V C -1.528 174.635 176.094 0.115 0.000 1.085 133 V CA -2.899 59.439 62.300 0.062 0.000 0.945 133 V CB 4.415 36.163 31.823 -0.125 0.000 1.017 133 V HN 0.630 9.028 8.190 0.347 0.000 0.428 134 T N 7.987 122.584 114.554 0.071 0.000 2.723 134 T HA 0.193 4.741 4.350 0.100 -0.138 0.297 134 T C -0.581 174.173 174.700 0.089 0.000 0.925 134 T CA 0.219 62.365 62.100 0.077 0.000 1.030 134 T CB -0.145 68.745 68.868 0.038 0.000 0.905 134 T HN 0.018 8.281 8.240 0.038 0.000 0.502 135 I N 8.003 128.657 120.570 0.140 0.000 2.301 135 I HA -0.046 4.198 4.170 0.124 0.000 0.292 135 I C -1.431 174.722 176.117 0.060 0.000 1.046 135 I CA -1.924 59.462 61.300 0.144 0.000 1.282 135 I CB -1.353 36.797 38.000 0.250 0.000 1.409 135 I HN 0.699 8.909 8.210 0.172 0.104 0.484 136 R N 8.010 128.514 120.500 0.007 0.000 2.278 136 R HA 0.273 4.573 4.340 -0.067 0.000 0.322 136 R C -1.710 174.551 176.300 -0.065 0.000 1.058 136 R CA -1.285 54.791 56.100 -0.040 0.000 0.991 136 R CB 0.180 30.463 30.300 -0.028 0.000 1.140 136 R HN 0.217 8.496 8.270 0.015 0.000 0.518 137 A N 5.980 128.741 122.820 -0.098 0.000 2.253 137 A HA 0.707 5.130 4.320 -0.081 -0.151 0.316 137 A C -1.282 176.256 177.584 -0.077 0.000 1.327 137 A CA -1.729 50.254 52.037 -0.091 0.000 0.917 137 A CB 1.307 20.245 19.000 -0.104 0.000 1.162 137 A HN 0.417 8.489 8.150 -0.130 0.000 0.535 138 L N 4.273 125.481 121.223 -0.025 0.000 2.371 138 L HA 0.085 4.378 4.340 -0.078 0.000 0.272 138 L C -0.243 176.622 176.870 -0.008 0.000 1.124 138 L CA -0.513 54.314 54.840 -0.021 0.000 0.816 138 L CB 1.048 43.130 42.059 0.037 0.000 1.129 138 L HN 0.623 8.747 8.230 -0.000 0.106 0.448 139 E N 2.278 122.418 120.200 -0.098 0.000 2.338 139 E HA -0.060 4.352 4.350 -0.166 -0.162 0.272 139 E C -0.295 176.319 176.600 0.024 0.000 1.029 139 E CA -0.915 55.402 56.400 -0.140 0.000 0.872 139 E CB 1.096 30.597 29.700 -0.331 0.000 1.015 139 E HN 0.229 8.489 8.360 -0.166 0.000 0.417 140 H N 4.869 124.032 119.070 0.157 0.000 2.848 140 H HA -0.030 4.628 4.556 0.171 0.000 0.317 140 H C -0.348 175.139 175.328 0.265 0.000 1.046 140 H CA 0.148 56.305 56.048 0.181 0.000 1.470 140 H CB 0.232 30.077 29.762 0.139 0.000 1.483 140 H HN -0.029 8.124 8.280 -0.459 -0.148 0.548 141 H N 2.117 121.341 119.070 0.257 0.000 2.826 141 H HA -0.304 4.367 4.556 0.192 0.000 0.306 141 H C -1.412 174.027 175.328 0.185 0.000 1.235 141 H CA 0.836 57.008 56.048 0.207 0.000 1.150 141 H CB -1.290 28.587 29.762 0.192 0.000 1.409 141 H HN 0.443 8.939 8.280 0.361 0.000 0.420 142 H N -1.267 117.833 119.070 0.049 0.000 2.592 142 H HA 0.021 4.556 4.556 -0.036 0.000 0.265 142 H C -0.813 174.525 175.328 0.018 0.000 0.955 142 H CA 0.406 56.455 56.048 0.003 0.000 1.175 142 H CB 1.024 30.794 29.762 0.013 0.000 1.433 142 H HN -0.375 8.070 8.280 0.275 0.000 0.537 143 H N 0.976 120.065 119.070 0.031 0.000 2.820 143 H HA 0.037 4.617 4.556 0.040 0.000 0.278 143 H C -0.692 174.628 175.328 -0.013 0.000 1.142 143 H CA -0.463 55.599 56.048 0.024 0.000 1.346 143 H CB -0.529 29.264 29.762 0.051 0.000 1.438 143 H HN -0.276 8.101 8.280 0.224 0.037 0.473 144 H N 7.016 125.914 119.070 -0.286 0.000 2.527 144 H HA 0.212 4.667 4.556 -0.167 0.000 0.321 144 H C -0.133 175.105 175.328 -0.151 0.000 1.087 144 H CA -0.632 55.291 56.048 -0.208 0.000 1.337 144 H CB 0.904 30.534 29.762 -0.220 0.000 1.440 144 H HN 0.314 8.482 8.280 -0.186 0.000 0.490 145 H N 0.000 118.778 119.070 -0.486 0.000 2.539 145 H HA 0.000 4.389 4.556 -0.279 0.000 0.296 145 H CA 0.000 55.813 56.048 -0.391 0.000 1.023 145 H CB 0.000 29.671 29.762 -0.152 0.000 1.292 145 H HN 0.000 8.182 8.280 -0.164 0.000 0.496