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 3col_1_B DATA FIRST_RESID 8 DATA SEQUENCE KQVKIQDAVA AIILAEGPAG VSTTKVAKRV GIAQSNVYLY FKNKQALIDS DATA SEQUENCE VYARETNRIL STTDLDRLSD STIDVTTRIR LYVQQVYDYS LANPDSLTII DATA SEQUENCE QQIKALNXXX XXXXXXXXXP NNIVANLLTA AIDAKVIKQL PVSLHXGVVF DATA SEQUENCE STIHTHTTNI SKGRYAQDQY TFGDIFQXIW DAXKQD 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 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K C 0.000 176.344 176.600 -0.427 0.000 0.988 8 K CA 0.000 56.093 56.287 -0.324 0.000 0.838 8 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 9 Q N 0.705 120.187 119.800 -0.531 0.000 2.045 9 Q HA -0.231 4.109 4.340 -0.000 0.000 0.215 9 Q C 1.757 177.741 176.000 -0.027 0.000 1.026 9 Q CA 2.570 58.237 55.803 -0.226 0.000 0.885 9 Q CB -0.657 28.010 28.738 -0.119 0.000 0.984 9 Q HN 0.145 8.415 8.270 -0.000 0.000 0.414 10 V N 1.119 121.006 119.914 -0.046 0.000 2.287 10 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 10 V C 2.261 178.351 176.094 -0.007 0.000 1.053 10 V CA 2.163 64.456 62.300 -0.012 0.000 1.027 10 V CB -0.480 31.333 31.823 -0.016 0.000 0.646 10 V HN 0.266 8.456 8.190 -0.000 0.000 0.447 11 K N 0.896 121.286 120.400 -0.016 0.000 1.991 11 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 11 K C 1.970 178.580 176.600 0.016 0.000 1.049 11 K CA 2.154 58.441 56.287 -0.000 0.000 0.932 11 K CB -1.154 31.346 32.500 0.000 0.000 0.717 11 K HN 0.684 8.934 8.250 -0.000 0.000 0.441 12 I N -0.910 119.683 120.570 0.038 0.000 2.248 12 I HA -0.373 3.797 4.170 -0.000 0.000 0.248 12 I C 1.933 178.056 176.117 0.010 0.000 1.107 12 I CA 1.619 62.962 61.300 0.072 0.000 1.373 12 I CB -0.471 37.648 38.000 0.198 0.000 1.055 12 I HN 0.133 8.343 8.210 -0.000 0.000 0.418 13 Q N 1.141 120.937 119.800 -0.007 0.000 2.049 13 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 13 Q C 1.921 177.899 176.000 -0.036 0.000 0.971 13 Q CA 1.771 57.538 55.803 -0.060 0.000 0.833 13 Q CB -0.130 28.585 28.738 -0.039 0.000 0.896 13 Q HN 0.597 8.867 8.270 -0.000 0.000 0.434 14 D N 0.353 120.745 120.400 -0.014 0.000 2.218 14 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 14 D C 1.618 177.914 176.300 -0.007 0.000 0.976 14 D CA 1.130 55.125 54.000 -0.008 0.000 0.853 14 D CB 0.086 40.884 40.800 -0.003 0.000 0.939 14 D HN 0.247 8.617 8.370 -0.000 0.000 0.481 15 A N 0.690 123.507 122.820 -0.005 0.000 1.930 15 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 15 A C 2.531 180.109 177.584 -0.010 0.000 1.176 15 A CA 0.583 52.619 52.037 -0.001 0.000 0.632 15 A CB -0.518 18.489 19.000 0.011 0.000 0.819 15 A HN 0.103 8.253 8.150 -0.000 0.000 0.445 16 V N 0.183 120.081 119.914 -0.028 0.000 2.332 16 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 16 V C 3.044 179.124 176.094 -0.024 0.000 1.055 16 V CA 1.992 64.268 62.300 -0.040 0.000 1.038 16 V CB -1.354 30.415 31.823 -0.090 0.000 0.651 16 V HN 0.603 8.793 8.190 -0.000 0.000 0.450 17 A N 0.234 123.042 122.820 -0.020 0.000 1.845 17 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 17 A C 2.462 180.046 177.584 -0.001 0.000 1.195 17 A CA 2.324 54.356 52.037 -0.007 0.000 0.616 17 A CB -1.052 17.945 19.000 -0.005 0.000 0.832 17 A HN 0.595 8.745 8.150 -0.000 0.000 0.443 18 A N -0.370 122.449 122.820 -0.001 0.000 1.978 18 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 18 A C 2.127 179.713 177.584 0.003 0.000 1.170 18 A CA 1.632 53.670 52.037 0.001 0.000 0.636 18 A CB -0.648 18.352 19.000 0.001 0.000 0.810 18 A HN 0.532 8.682 8.150 -0.000 0.000 0.448 19 I N -0.593 119.978 120.570 0.001 0.000 2.163 19 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 19 I C 2.280 178.399 176.117 0.004 0.000 1.081 19 I CA 1.358 62.660 61.300 0.002 0.000 1.353 19 I CB -0.349 37.651 38.000 -0.000 0.000 1.054 19 I HN 0.288 8.498 8.210 -0.000 0.000 0.407 20 I N 0.521 121.093 120.570 0.003 0.000 2.151 20 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 20 I C 2.483 178.609 176.117 0.015 0.000 1.080 20 I CA 1.567 62.871 61.300 0.008 0.000 1.339 20 I CB -0.401 37.605 38.000 0.010 0.000 1.039 20 I HN 0.200 8.410 8.210 -0.000 0.000 0.409 21 L N 0.214 121.446 121.223 0.015 0.000 2.042 21 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 21 L C 2.667 179.547 176.870 0.017 0.000 1.076 21 L CA 1.596 56.447 54.840 0.019 0.000 0.749 21 L CB -0.588 41.480 42.059 0.015 0.000 0.893 21 L HN 0.317 8.547 8.230 -0.000 0.000 0.432 22 A N -1.045 121.782 122.820 0.011 0.000 1.956 22 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 22 A C 1.844 179.434 177.584 0.010 0.000 1.188 22 A CA 0.811 52.854 52.037 0.009 0.000 0.675 22 A CB 0.048 19.052 19.000 0.006 0.000 0.845 22 A HN 0.419 8.569 8.150 -0.000 0.000 0.455 23 E N -1.691 118.515 120.200 0.010 0.000 2.606 23 E HA 0.384 4.734 4.350 -0.000 0.000 0.224 23 E C 0.511 177.117 176.600 0.009 0.000 0.930 23 E CA 0.131 56.536 56.400 0.008 0.000 1.125 23 E CB 0.956 30.660 29.700 0.006 0.000 1.123 23 E HN 0.670 9.030 8.360 -0.000 0.000 0.522 24 G N 2.108 110.915 108.800 0.011 0.000 2.781 24 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.683 24 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.683 24 G C -2.359 172.544 174.900 0.005 0.000 1.390 24 G CA -0.588 44.519 45.100 0.011 0.000 0.850 24 G HN -0.099 8.191 8.290 -0.000 0.000 0.557 25 P HA 0.028 4.448 4.420 -0.000 0.000 0.218 25 P C 2.031 179.325 177.300 -0.009 0.000 1.149 25 P CA 2.550 65.646 63.100 -0.006 0.000 0.817 25 P CB -0.059 31.634 31.700 -0.012 0.000 0.785 26 A N -0.258 122.559 122.820 -0.006 0.000 2.121 26 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 26 A C 2.319 179.901 177.584 -0.003 0.000 1.154 26 A CA 1.597 53.630 52.037 -0.006 0.000 0.679 26 A CB -1.588 17.410 19.000 -0.004 0.000 0.795 26 A HN 0.305 8.455 8.150 -0.000 0.000 0.458 27 G N -0.825 107.975 108.800 -0.001 0.000 2.603 27 G HA2 0.256 4.216 3.960 -0.000 0.000 0.214 27 G HA3 0.256 4.216 3.960 -0.000 0.000 0.214 27 G C 0.555 175.456 174.900 0.001 0.000 1.140 27 G CA 0.368 45.469 45.100 0.001 0.000 0.800 27 G HN 0.231 8.521 8.290 -0.000 0.000 0.533 28 V N 2.108 122.021 119.914 -0.003 0.000 2.557 28 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 28 V C 0.455 176.549 176.094 -0.000 0.000 1.026 28 V CA 0.501 62.799 62.300 -0.005 0.000 1.137 28 V CB 0.327 32.141 31.823 -0.014 0.000 0.917 28 V HN 0.528 8.718 8.190 -0.000 0.000 0.484 29 S N 1.961 117.664 115.700 0.006 0.000 2.596 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 29 S C 0.575 175.189 174.600 0.023 0.000 1.155 29 S CA -0.164 58.043 58.200 0.013 0.000 0.827 29 S CB 1.581 64.789 63.200 0.013 0.000 1.130 29 S HN 0.520 8.830 8.310 -0.000 0.000 0.467 30 T N 1.906 116.480 114.554 0.033 0.000 2.635 30 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 30 T C 1.829 176.555 174.700 0.043 0.000 1.040 30 T CA 2.525 64.655 62.100 0.049 0.000 1.156 30 T CB -0.999 67.899 68.868 0.051 0.000 0.863 30 T HN 0.785 9.025 8.240 -0.000 0.000 0.430 31 T N 1.455 116.028 114.554 0.031 0.000 2.607 31 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 31 T C 1.988 176.704 174.700 0.026 0.000 1.049 31 T CA 1.763 63.879 62.100 0.026 0.000 1.162 31 T CB -0.288 68.591 68.868 0.019 0.000 0.863 31 T HN 0.437 8.677 8.240 -0.000 0.000 0.424 32 K N 0.483 120.896 120.400 0.022 0.000 2.097 32 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 32 K C 2.263 178.878 176.600 0.024 0.000 1.050 32 K CA 0.931 57.230 56.287 0.019 0.000 0.938 32 K CB -0.282 32.226 32.500 0.014 0.000 0.718 32 K HN 0.141 8.391 8.250 -0.000 0.000 0.442 33 V N 1.485 121.416 119.914 0.029 0.000 2.343 33 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 33 V C 2.459 178.581 176.094 0.048 0.000 1.051 33 V CA 1.957 64.279 62.300 0.036 0.000 1.036 33 V CB -0.685 31.162 31.823 0.041 0.000 0.654 33 V HN 0.521 8.711 8.190 -0.000 0.000 0.451 34 A N 0.192 123.043 122.820 0.053 0.000 1.859 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 34 A C 2.266 179.875 177.584 0.041 0.000 1.198 34 A CA 2.077 54.147 52.037 0.055 0.000 0.629 34 A CB -0.554 18.475 19.000 0.049 0.000 0.830 34 A HN 0.447 8.597 8.150 -0.000 0.000 0.446 35 K N -0.453 119.966 120.400 0.031 0.000 2.044 35 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 35 K C 2.484 179.098 176.600 0.023 0.000 1.049 35 K CA 2.179 58.480 56.287 0.024 0.000 0.927 35 K CB -1.278 31.233 32.500 0.019 0.000 0.713 35 K HN 0.539 8.789 8.250 -0.000 0.000 0.443 36 R N 1.461 121.974 120.500 0.023 0.000 2.105 36 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 36 R C 2.660 178.973 176.300 0.021 0.000 1.135 36 R CA 1.970 58.081 56.100 0.019 0.000 0.967 36 R CB -1.672 28.638 30.300 0.017 0.000 0.861 36 R HN 0.159 8.429 8.270 -0.000 0.000 0.442 37 V N -1.105 118.827 119.914 0.029 0.000 2.273 37 V HA 0.316 4.436 4.120 -0.000 0.000 0.242 37 V C 1.955 178.067 176.094 0.029 0.000 1.035 37 V CA 1.609 63.928 62.300 0.031 0.000 1.013 37 V CB -0.562 31.288 31.823 0.045 0.000 0.652 37 V HN 1.069 9.259 8.190 -0.000 0.000 0.452 38 G N -0.590 108.230 108.800 0.033 0.000 2.245 38 G HA2 0.112 4.072 3.960 -0.000 0.000 0.130 38 G HA3 0.112 4.072 3.960 -0.000 0.000 0.130 38 G C -0.523 174.398 174.900 0.034 0.000 1.040 38 G CA 0.130 45.247 45.100 0.029 0.000 0.713 38 G HN 0.938 9.228 8.290 -0.000 0.000 0.488 39 I N -0.698 119.899 120.570 0.044 0.000 3.449 39 I HA 0.982 5.152 4.170 -0.000 0.000 0.294 39 I C 1.052 177.194 176.117 0.042 0.000 1.163 39 I CA -0.789 60.540 61.300 0.048 0.000 1.010 39 I CB 0.863 38.904 38.000 0.069 0.000 1.307 39 I HN 1.740 9.950 8.210 -0.000 0.000 0.518 40 A N -0.053 122.790 122.820 0.037 0.000 2.366 40 A HA 0.417 4.737 4.320 -0.000 0.000 0.249 40 A C 1.157 178.761 177.584 0.034 0.000 1.084 40 A CA 0.606 52.660 52.037 0.028 0.000 0.794 40 A CB 0.173 19.184 19.000 0.018 0.000 1.034 40 A HN 1.188 9.338 8.150 -0.000 0.000 0.491 41 Q N 0.912 120.728 119.800 0.027 0.000 2.096 41 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 41 Q C 2.020 178.033 176.000 0.021 0.000 0.993 41 Q CA 2.640 58.460 55.803 0.028 0.000 0.862 41 Q CB -0.270 28.479 28.738 0.019 0.000 0.915 41 Q HN 0.783 9.053 8.270 -0.000 0.000 0.416 42 S N -0.761 114.940 115.700 0.002 0.000 2.561 42 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 42 S C 1.111 175.679 174.600 -0.055 0.000 0.977 42 S CA 0.576 58.760 58.200 -0.026 0.000 0.926 42 S CB -0.216 62.965 63.200 -0.031 0.000 0.769 42 S HN 0.460 8.770 8.310 -0.000 0.000 0.533 43 N N 0.902 119.592 118.700 -0.016 0.000 2.104 43 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 43 N C 1.562 177.043 175.510 -0.048 0.000 1.024 43 N CA 1.452 54.497 53.050 -0.008 0.000 0.853 43 N CB -0.339 38.195 38.487 0.078 0.000 1.008 43 N HN 0.184 8.564 8.380 -0.000 0.000 0.424 44 V N 0.078 120.024 119.914 0.052 0.000 2.358 44 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 44 V C 2.574 178.676 176.094 0.012 0.000 1.047 44 V CA 2.271 64.662 62.300 0.152 0.000 1.035 44 V CB -1.499 30.434 31.823 0.182 0.000 0.658 44 V HN 0.521 8.711 8.190 -0.000 0.000 0.452 45 Y N -0.690 119.578 120.300 -0.053 0.000 2.181 45 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 45 Y C 2.328 178.102 175.900 -0.210 0.000 1.179 45 Y CA 2.401 60.453 58.100 -0.079 0.000 1.179 45 Y CB -0.857 37.563 38.460 -0.066 0.000 0.973 45 Y HN 0.294 8.574 8.280 -0.000 0.000 0.519 46 L N -1.204 119.761 121.223 -0.430 0.000 2.275 46 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 46 L C 2.042 178.513 176.870 -0.665 0.000 1.119 46 L CA 1.674 56.169 54.840 -0.575 0.000 0.790 46 L CB -0.792 40.834 42.059 -0.722 0.000 0.919 46 L HN 0.687 8.917 8.230 -0.000 0.000 0.443 47 Y N -3.304 116.800 120.300 -0.325 0.000 2.464 47 Y HA 0.257 4.807 4.550 -0.000 0.000 0.288 47 Y C 0.164 175.474 175.900 -0.983 0.000 1.133 47 Y CA -0.696 56.932 58.100 -0.786 0.000 1.223 47 Y CB 0.236 38.037 38.460 -1.097 0.000 1.187 47 Y HN -0.164 8.116 8.280 -0.000 0.000 0.539 48 F N -0.203 119.815 119.950 0.113 0.000 2.745 48 F HA 0.507 5.034 4.527 0.000 0.000 0.343 48 F C 0.505 176.324 175.800 0.031 0.000 1.196 48 F CA -1.561 56.486 58.000 0.078 0.000 1.021 48 F CB 0.987 40.049 39.000 0.103 0.000 1.297 48 F HN -0.165 8.135 8.300 -0.000 0.000 0.486 49 K N 1.443 121.929 120.400 0.143 0.000 2.525 49 K HA 0.256 4.576 4.320 -0.000 0.000 0.192 49 K C 0.296 176.941 176.600 0.075 0.000 1.029 49 K CA 1.324 57.652 56.287 0.070 0.000 1.029 49 K CB -0.878 31.640 32.500 0.031 0.000 0.814 49 K HN 0.795 9.046 8.250 -0.000 0.000 0.503 50 N N -4.757 114.006 118.700 0.105 0.000 3.373 50 N HA 0.182 4.922 4.740 -0.000 0.000 0.275 50 N C 0.934 176.480 175.510 0.061 0.000 1.489 50 N CA 0.236 53.327 53.050 0.069 0.000 0.872 50 N CB 0.551 39.064 38.487 0.044 0.000 1.555 50 N HN 0.011 8.391 8.380 -0.000 0.000 0.500 51 K N -0.295 120.124 120.400 0.032 0.000 2.026 51 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 51 K C 1.882 178.482 176.600 0.000 0.000 1.048 51 K CA 2.536 58.830 56.287 0.013 0.000 0.929 51 K CB -1.273 31.230 32.500 0.005 0.000 0.713 51 K HN 0.689 8.939 8.250 -0.000 0.000 0.439 52 Q N -0.072 119.732 119.800 0.005 0.000 2.084 52 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 52 Q C 2.289 178.292 176.000 0.004 0.000 0.978 52 Q CA 2.168 57.968 55.803 -0.005 0.000 0.844 52 Q CB -0.619 28.117 28.738 -0.004 0.000 0.898 52 Q HN 0.581 8.851 8.270 -0.000 0.000 0.426 53 A N 0.167 123.014 122.820 0.045 0.000 1.908 53 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 53 A C 2.148 179.725 177.584 -0.012 0.000 1.181 53 A CA 1.554 53.648 52.037 0.096 0.000 0.627 53 A CB -0.886 18.239 19.000 0.209 0.000 0.818 53 A HN 0.447 8.597 8.150 -0.000 0.000 0.445 54 L N -0.506 120.663 121.223 -0.090 0.000 1.971 54 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 54 L C 2.567 179.303 176.870 -0.223 0.000 1.072 54 L CA 1.870 56.531 54.840 -0.298 0.000 0.758 54 L CB -0.642 41.321 42.059 -0.159 0.000 0.889 54 L HN 0.402 8.632 8.230 -0.000 0.000 0.433 55 I N -0.365 120.144 120.570 -0.103 0.000 2.151 55 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 55 I C 2.180 178.291 176.117 -0.011 0.000 1.080 55 I CA 1.351 62.619 61.300 -0.053 0.000 1.339 55 I CB -0.615 37.357 38.000 -0.045 0.000 1.039 55 I HN 0.335 8.545 8.210 -0.000 0.000 0.409 56 D N 0.306 120.697 120.400 -0.016 0.000 2.158 56 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 56 D C 2.286 178.634 176.300 0.081 0.000 0.995 56 D CA 1.704 55.733 54.000 0.048 0.000 0.846 56 D CB -0.115 40.710 40.800 0.042 0.000 0.941 56 D HN 0.271 8.641 8.370 -0.000 0.000 0.456 57 S N -0.189 115.485 115.700 -0.043 0.000 2.345 57 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 57 S C 2.183 176.746 174.600 -0.063 0.000 1.031 57 S CA 0.950 59.094 58.200 -0.092 0.000 0.996 57 S CB -0.304 62.595 63.200 -0.501 0.000 0.882 57 S HN 0.032 8.342 8.310 -0.000 0.000 0.445 58 V N 0.978 120.835 119.914 -0.096 0.000 2.407 58 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 58 V C 2.129 178.228 176.094 0.009 0.000 1.055 58 V CA 2.083 64.357 62.300 -0.044 0.000 1.049 58 V CB -0.947 30.846 31.823 -0.051 0.000 0.662 58 V HN 0.693 8.883 8.190 -0.000 0.000 0.455 59 Y N 1.313 121.579 120.300 -0.057 0.000 2.165 59 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 59 Y C 2.335 178.220 175.900 -0.025 0.000 1.155 59 Y CA 1.666 59.742 58.100 -0.039 0.000 1.164 59 Y CB -0.476 37.957 38.460 -0.044 0.000 0.978 59 Y HN 0.177 8.457 8.280 -0.000 0.000 0.513 60 A N 0.332 123.160 122.820 0.014 0.000 1.873 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 60 A C 2.378 179.912 177.584 -0.083 0.000 1.186 60 A CA 1.638 53.653 52.037 -0.037 0.000 0.616 60 A CB -0.849 18.181 19.000 0.050 0.000 0.823 60 A HN 0.508 8.658 8.150 -0.000 0.000 0.442 61 R N -0.428 120.045 120.500 -0.045 0.000 2.094 61 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 61 R C 2.048 178.313 176.300 -0.058 0.000 1.137 61 R CA 1.922 58.001 56.100 -0.035 0.000 0.943 61 R CB -0.217 30.075 30.300 -0.014 0.000 0.850 61 R HN 0.522 8.792 8.270 -0.000 0.000 0.433 62 E N -0.383 119.767 120.200 -0.083 0.000 2.047 62 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 62 E C 2.074 178.570 176.600 -0.175 0.000 0.987 62 E CA 1.939 58.300 56.400 -0.065 0.000 0.799 62 E CB -0.554 29.121 29.700 -0.042 0.000 0.752 62 E HN 0.580 8.940 8.360 -0.000 0.000 0.449 63 T N -0.518 113.846 114.554 -0.317 0.000 2.746 63 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 63 T C 1.627 176.194 174.700 -0.222 0.000 1.039 63 T CA 1.519 63.419 62.100 -0.333 0.000 1.142 63 T CB -0.563 67.988 68.868 -0.528 0.000 0.866 63 T HN 0.141 8.381 8.240 -0.000 0.000 0.444 64 N N 0.752 119.352 118.700 -0.168 0.000 2.453 64 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 64 N C 2.055 177.486 175.510 -0.132 0.000 1.041 64 N CA 0.296 53.279 53.050 -0.112 0.000 0.900 64 N CB -0.073 38.376 38.487 -0.063 0.000 0.961 64 N HN 0.376 8.756 8.380 -0.000 0.000 0.443 65 R N 0.195 120.585 120.500 -0.184 0.000 2.275 65 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 65 R C 1.616 177.595 176.300 -0.535 0.000 0.989 65 R CA 0.300 56.279 56.100 -0.200 0.000 1.016 65 R CB 0.131 30.417 30.300 -0.023 0.000 0.918 65 R HN 0.265 8.535 8.270 -0.000 0.000 0.473 66 I N 0.321 120.482 120.570 -0.682 0.000 2.162 66 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 66 I C 0.500 176.431 176.117 -0.310 0.000 1.076 66 I CA 1.073 61.893 61.300 -0.799 0.000 1.353 66 I CB 0.095 37.812 38.000 -0.473 0.000 1.063 66 I HN -0.024 8.186 8.210 -0.000 0.000 0.408 67 L N 0.657 121.791 121.223 -0.148 0.000 2.333 67 L HA 0.334 4.674 4.340 -0.000 0.000 0.280 67 L C 0.396 177.241 176.870 -0.041 0.000 1.004 67 L CA -0.678 54.136 54.840 -0.042 0.000 0.820 67 L CB 1.645 43.730 42.059 0.043 0.000 1.247 67 L HN 0.151 8.381 8.230 -0.000 0.000 0.416 68 S N 0.006 115.691 115.700 -0.025 0.000 2.606 68 S HA 0.001 4.471 4.470 -0.000 0.000 0.257 68 S C 1.226 175.821 174.600 -0.008 0.000 1.327 68 S CA 0.161 58.351 58.200 -0.016 0.000 0.984 68 S CB 1.041 64.236 63.200 -0.008 0.000 0.941 68 S HN 0.727 9.037 8.310 -0.000 0.000 0.576 69 T N 0.356 114.906 114.554 -0.006 0.000 2.720 69 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 69 T C 1.771 176.470 174.700 -0.001 0.000 1.037 69 T CA 2.243 64.341 62.100 -0.003 0.000 1.144 69 T CB -1.241 67.625 68.868 -0.002 0.000 0.864 69 T HN 0.732 8.972 8.240 -0.000 0.000 0.444 70 T N 1.626 116.179 114.554 -0.001 0.000 2.674 70 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 70 T C 1.642 176.343 174.700 0.001 0.000 1.039 70 T CA 1.637 63.736 62.100 -0.001 0.000 1.150 70 T CB -0.619 68.247 68.868 -0.003 0.000 0.864 70 T HN 0.478 8.718 8.240 -0.000 0.000 0.427 71 D N 0.956 121.358 120.400 0.003 0.000 2.123 71 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 71 D C 1.994 178.306 176.300 0.020 0.000 0.992 71 D CA 0.671 54.678 54.000 0.012 0.000 0.833 71 D CB -0.446 40.365 40.800 0.018 0.000 0.954 71 D HN 0.144 8.514 8.370 -0.000 0.000 0.455 72 L N 0.851 122.083 121.223 0.015 0.000 2.056 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 72 L C 1.877 178.748 176.870 0.002 0.000 1.078 72 L CA 1.522 56.368 54.840 0.011 0.000 0.749 72 L CB -0.930 41.133 42.059 0.006 0.000 0.901 72 L HN -0.060 8.170 8.230 -0.000 0.000 0.433 73 D N -0.833 119.568 120.400 0.001 0.000 2.104 73 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 73 D C 2.336 178.635 176.300 -0.002 0.000 0.994 73 D CA 1.258 55.257 54.000 -0.001 0.000 0.830 73 D CB 0.124 40.923 40.800 -0.001 0.000 0.959 73 D HN 0.140 8.510 8.370 -0.000 0.000 0.452 74 R N -0.727 119.773 120.500 -0.000 0.000 2.092 74 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 74 R C 2.051 178.350 176.300 -0.001 0.000 1.119 74 R CA 0.539 56.638 56.100 -0.002 0.000 0.970 74 R CB -0.264 30.034 30.300 -0.003 0.000 0.864 74 R HN 0.234 8.504 8.270 -0.000 0.000 0.440 75 L N 0.759 121.984 121.223 0.004 0.000 2.291 75 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 75 L C 2.068 178.931 176.870 -0.012 0.000 1.120 75 L CA 1.593 56.434 54.840 0.001 0.000 0.799 75 L CB -0.266 41.797 42.059 0.007 0.000 0.925 75 L HN 0.116 8.346 8.230 -0.000 0.000 0.446 76 S N -2.304 113.390 115.700 -0.011 0.000 2.603 76 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 76 S C 0.851 175.446 174.600 -0.008 0.000 0.967 76 S CA -0.099 58.094 58.200 -0.012 0.000 0.920 76 S CB -0.574 62.620 63.200 -0.010 0.000 0.773 76 S HN 0.402 8.712 8.310 -0.000 0.000 0.529 77 D N 1.917 122.313 120.400 -0.006 0.000 2.383 77 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 77 D C 0.786 177.085 176.300 -0.003 0.000 1.263 77 D CA 0.032 54.029 54.000 -0.004 0.000 0.936 77 D CB 0.625 41.422 40.800 -0.004 0.000 1.053 77 D HN 0.096 8.466 8.370 -0.000 0.000 0.507 78 S N 1.610 117.309 115.700 -0.002 0.000 2.440 78 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 78 S C 2.001 176.602 174.600 0.002 0.000 1.014 78 S CA 1.709 59.909 58.200 0.000 0.000 0.980 78 S CB -0.158 63.042 63.200 0.001 0.000 0.775 78 S HN 0.790 9.100 8.310 -0.000 0.000 0.499 79 T N -0.408 114.146 114.554 0.000 0.000 2.995 79 T HA 0.093 4.443 4.350 -0.000 0.000 0.269 79 T C 0.697 175.397 174.700 0.001 0.000 1.091 79 T CA 0.330 62.431 62.100 0.001 0.000 1.128 79 T CB -0.281 68.587 68.868 -0.000 0.000 0.891 79 T HN 0.116 8.356 8.240 -0.000 0.000 0.492 80 I N 4.475 125.045 120.570 -0.001 0.000 2.371 80 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 80 I C 0.583 176.701 176.117 0.002 0.000 1.028 80 I CA -1.448 59.851 61.300 -0.003 0.000 1.345 80 I CB 0.526 38.522 38.000 -0.007 0.000 1.407 80 I HN 0.500 8.710 8.210 -0.000 0.000 0.501 81 D N 5.901 126.303 120.400 0.004 0.000 2.400 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.238 81 D C 1.269 177.579 176.300 0.018 0.000 1.157 81 D CA -0.342 53.666 54.000 0.014 0.000 0.889 81 D CB 1.944 42.754 40.800 0.018 0.000 1.199 81 D HN 0.381 8.751 8.370 -0.000 0.000 0.436 82 V N 0.382 120.317 119.914 0.036 0.000 2.407 82 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 82 V C 2.151 178.281 176.094 0.060 0.000 1.055 82 V CA 1.924 64.254 62.300 0.050 0.000 1.049 82 V CB -1.328 30.534 31.823 0.064 0.000 0.662 82 V HN 0.673 8.863 8.190 -0.000 0.000 0.455 83 T N 0.844 115.435 114.554 0.061 0.000 2.684 83 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 83 T C 1.961 176.583 174.700 -0.130 0.000 1.036 83 T CA 2.503 64.595 62.100 -0.013 0.000 1.148 83 T CB -0.690 68.198 68.868 0.034 0.000 0.863 83 T HN 0.677 8.917 8.240 -0.000 0.000 0.436 84 T N 1.710 116.219 114.554 -0.074 0.000 2.746 84 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 84 T C 2.185 176.849 174.700 -0.062 0.000 1.039 84 T CA 1.104 63.154 62.100 -0.083 0.000 1.142 84 T CB -0.169 68.669 68.868 -0.051 0.000 0.866 84 T HN 0.330 8.570 8.240 -0.000 0.000 0.444 85 R N 0.230 120.719 120.500 -0.019 0.000 2.090 85 R HA 0.155 4.495 4.340 -0.000 0.000 0.228 85 R C 2.409 178.743 176.300 0.057 0.000 1.110 85 R CA 0.877 56.983 56.100 0.010 0.000 0.973 85 R CB -0.390 29.917 30.300 0.012 0.000 0.869 85 R HN 0.385 8.655 8.270 -0.000 0.000 0.440 86 I N 0.216 120.827 120.570 0.067 0.000 2.179 86 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 86 I C 2.702 178.911 176.117 0.154 0.000 1.088 86 I CA 1.256 62.660 61.300 0.173 0.000 1.357 86 I CB -0.239 37.905 38.000 0.240 0.000 1.051 86 I HN 0.151 8.361 8.210 -0.000 0.000 0.409 87 R N 1.099 121.573 120.500 -0.044 0.000 2.073 87 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 87 R C 2.392 178.561 176.300 -0.218 0.000 1.134 87 R CA 1.515 57.453 56.100 -0.269 0.000 0.952 87 R CB -0.269 29.783 30.300 -0.413 0.000 0.850 87 R HN 0.303 8.573 8.270 -0.000 0.000 0.433 88 L N -0.496 120.651 121.223 -0.127 0.000 2.042 88 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 88 L C 2.471 179.317 176.870 -0.041 0.000 1.076 88 L CA 1.487 56.262 54.840 -0.110 0.000 0.749 88 L CB -0.803 41.221 42.059 -0.057 0.000 0.893 88 L HN 0.274 8.504 8.230 -0.000 0.000 0.432 89 Y N 0.632 120.896 120.300 -0.060 0.000 2.114 89 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 89 Y C 2.424 178.322 175.900 -0.002 0.000 1.143 89 Y CA 1.692 59.785 58.100 -0.012 0.000 1.135 89 Y CB -0.507 37.979 38.460 0.043 0.000 0.980 89 Y HN -0.158 8.122 8.280 -0.000 0.000 0.499 90 V N 0.767 120.600 119.914 -0.135 0.000 2.343 90 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 90 V C 2.400 178.420 176.094 -0.124 0.000 1.051 90 V CA 2.166 64.396 62.300 -0.116 0.000 1.036 90 V CB -0.983 31.023 31.823 0.306 0.000 0.654 90 V HN 0.442 8.632 8.190 -0.000 0.000 0.451 91 Q N 0.557 120.158 119.800 -0.332 0.000 2.077 91 Q HA -0.312 4.028 4.340 -0.000 0.000 0.206 91 Q C 2.195 177.972 176.000 -0.373 0.000 0.989 91 Q CA 2.641 57.974 55.803 -0.783 0.000 0.853 91 Q CB -0.425 27.791 28.738 -0.871 0.000 0.907 91 Q HN 0.713 8.983 8.270 -0.000 0.000 0.418 92 Q N -0.853 118.793 119.800 -0.256 0.000 2.046 92 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 92 Q C 1.936 177.875 176.000 -0.102 0.000 0.975 92 Q CA 1.933 57.649 55.803 -0.145 0.000 0.836 92 Q CB -0.288 28.388 28.738 -0.104 0.000 0.896 92 Q HN 0.328 8.598 8.270 -0.000 0.000 0.428 93 V N 0.468 120.237 119.914 -0.242 0.000 2.332 93 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 93 V C 2.057 178.135 176.094 -0.027 0.000 1.055 93 V CA 2.183 64.343 62.300 -0.234 0.000 1.038 93 V CB -0.923 30.528 31.823 -0.619 0.000 0.651 93 V HN 0.526 8.716 8.190 -0.000 0.000 0.450 94 Y N 1.293 121.523 120.300 -0.116 0.000 2.114 94 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 94 Y C 2.452 178.350 175.900 -0.004 0.000 1.143 94 Y CA 2.196 60.300 58.100 0.006 0.000 1.135 94 Y CB -0.285 38.237 38.460 0.103 0.000 0.980 94 Y HN 0.284 8.564 8.280 -0.000 0.000 0.499 95 D N -0.809 119.686 120.400 0.158 0.000 2.117 95 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 95 D C 1.898 178.201 176.300 0.005 0.000 0.987 95 D CA 1.675 55.714 54.000 0.065 0.000 0.829 95 D CB -0.803 40.016 40.800 0.031 0.000 0.961 95 D HN 0.519 8.889 8.370 -0.000 0.000 0.460 96 Y N 1.702 121.962 120.300 -0.067 0.000 2.145 96 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 96 Y C 2.336 178.196 175.900 -0.067 0.000 1.145 96 Y CA 1.824 59.888 58.100 -0.061 0.000 1.148 96 Y CB -0.215 38.213 38.460 -0.054 0.000 0.981 96 Y HN -0.125 8.155 8.280 -0.000 0.000 0.507 97 S N 0.563 116.177 115.700 -0.143 0.000 2.387 97 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 97 S C 2.041 176.492 174.600 -0.248 0.000 1.026 97 S CA 1.359 59.438 58.200 -0.202 0.000 0.972 97 S CB -0.546 62.629 63.200 -0.041 0.000 0.814 97 S HN 0.458 8.768 8.310 -0.000 0.000 0.477 98 L N 1.068 122.131 121.223 -0.266 0.000 2.131 98 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 98 L C 2.683 179.429 176.870 -0.208 0.000 1.092 98 L CA 1.199 55.887 54.840 -0.253 0.000 0.759 98 L CB -0.627 41.259 42.059 -0.289 0.000 0.903 98 L HN 0.364 8.594 8.230 -0.000 0.000 0.435 99 A N -0.929 121.751 122.820 -0.232 0.000 2.072 99 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 99 A C 0.939 178.365 177.584 -0.263 0.000 1.156 99 A CA 0.638 52.550 52.037 -0.208 0.000 0.701 99 A CB -0.043 18.852 19.000 -0.175 0.000 0.816 99 A HN 0.412 8.562 8.150 -0.000 0.000 0.458 100 N N 0.122 118.586 118.700 -0.394 0.000 2.791 100 N HA 0.177 4.917 4.740 -0.000 0.000 0.265 100 N C -2.600 172.756 175.510 -0.257 0.000 1.580 100 N CA -0.894 51.925 53.050 -0.384 0.000 0.809 100 N CB 1.357 39.419 38.487 -0.708 0.000 1.178 100 N HN 0.209 8.589 8.380 -0.000 0.000 0.499 101 P HA 0.045 4.465 4.420 -0.000 0.000 0.242 101 P C 0.241 177.526 177.300 -0.024 0.000 1.197 101 P CA 0.818 63.862 63.100 -0.093 0.000 0.765 101 P CB 0.617 32.259 31.700 -0.097 0.000 0.936 102 D N -1.208 119.174 120.400 -0.031 0.000 2.366 102 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 102 D C 1.965 178.277 176.300 0.020 0.000 1.022 102 D CA 0.393 54.399 54.000 0.010 0.000 0.868 102 D CB -0.095 40.704 40.800 -0.001 0.000 0.953 102 D HN 0.045 8.415 8.370 -0.000 0.000 0.514 103 S N 0.584 116.287 115.700 0.004 0.000 2.351 103 S HA -0.137 4.333 4.470 -0.000 0.000 0.220 103 S C 1.855 176.503 174.600 0.081 0.000 1.035 103 S CA 0.811 59.049 58.200 0.063 0.000 1.031 103 S CB -0.088 63.182 63.200 0.116 0.000 0.928 103 S HN 0.052 8.362 8.310 -0.000 0.000 0.433 104 L N 1.468 122.737 121.223 0.077 0.000 2.131 104 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 104 L C 2.613 179.331 176.870 -0.255 0.000 1.092 104 L CA 1.747 56.584 54.840 -0.005 0.000 0.759 104 L CB -1.404 40.681 42.059 0.042 0.000 0.903 104 L HN 0.337 8.567 8.230 -0.000 0.000 0.435 105 T N -0.544 113.918 114.554 -0.155 0.000 2.708 105 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 105 T C 1.980 176.660 174.700 -0.033 0.000 1.037 105 T CA 1.572 63.626 62.100 -0.077 0.000 1.146 105 T CB -0.246 68.720 68.868 0.162 0.000 0.865 105 T HN 0.204 8.444 8.240 -0.000 0.000 0.435 106 I N 0.561 121.133 120.570 0.005 0.000 2.127 106 I HA -0.165 4.005 4.170 -0.000 0.000 0.241 106 I C 2.284 178.430 176.117 0.049 0.000 1.075 106 I CA 1.466 62.782 61.300 0.027 0.000 1.334 106 I CB -0.439 37.580 38.000 0.032 0.000 1.040 106 I HN 0.199 8.409 8.210 -0.000 0.000 0.405 107 I N -0.019 120.578 120.570 0.045 0.000 2.163 107 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 107 I C 2.697 178.856 176.117 0.071 0.000 1.081 107 I CA 1.104 62.464 61.300 0.100 0.000 1.353 107 I CB -0.489 37.529 38.000 0.030 0.000 1.054 107 I HN 0.275 8.485 8.210 -0.000 0.000 0.407 108 Q N 0.630 120.403 119.800 -0.044 0.000 2.112 108 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 108 Q C 2.180 178.173 176.000 -0.011 0.000 0.987 108 Q CA 1.622 57.384 55.803 -0.069 0.000 0.858 108 Q CB -0.534 28.043 28.738 -0.269 0.000 0.905 108 Q HN 0.593 8.863 8.270 -0.000 0.000 0.420 109 Q N -0.101 119.696 119.800 -0.004 0.000 2.050 109 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 109 Q C 2.328 178.334 176.000 0.011 0.000 0.980 109 Q CA 1.054 56.868 55.803 0.019 0.000 0.840 109 Q CB -0.202 28.552 28.738 0.026 0.000 0.898 109 Q HN 0.419 8.689 8.270 -0.000 0.000 0.424 110 I N 0.712 121.297 120.570 0.025 0.000 2.226 110 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 110 I C 2.366 178.429 176.117 -0.089 0.000 1.100 110 I CA 1.138 62.428 61.300 -0.018 0.000 1.374 110 I CB -0.163 37.860 38.000 0.039 0.000 1.057 110 I HN 0.127 8.337 8.210 -0.000 0.000 0.413 111 K N 0.794 121.157 120.400 -0.062 0.000 2.032 111 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 111 K C 2.251 178.820 176.600 -0.051 0.000 1.048 111 K CA 1.649 57.887 56.287 -0.082 0.000 0.927 111 K CB -0.332 32.144 32.500 -0.041 0.000 0.712 111 K HN 0.330 8.580 8.250 -0.000 0.000 0.441 112 A N 1.217 124.025 122.820 -0.019 0.000 1.978 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 112 A C 2.077 179.651 177.584 -0.018 0.000 1.170 112 A CA 1.354 53.387 52.037 -0.007 0.000 0.636 112 A CB -0.479 18.531 19.000 0.016 0.000 0.810 112 A HN 0.367 8.517 8.150 -0.000 0.000 0.448 113 L N -0.970 120.234 121.223 -0.031 0.000 2.127 113 L HA 0.038 4.378 4.340 -0.000 0.000 0.203 113 L C 1.187 178.025 176.870 -0.053 0.000 1.080 113 L CA 0.526 55.344 54.840 -0.036 0.000 0.768 113 L CB -0.305 41.732 42.059 -0.037 0.000 0.924 113 L HN 0.321 8.551 8.230 -0.000 0.000 0.444 128 N N 0.640 119.343 118.700 0.003 0.000 2.370 128 N HA 0.186 4.926 4.740 -0.000 0.000 0.198 128 N C 0.768 176.275 175.510 -0.004 0.000 1.156 128 N CA 0.867 53.917 53.050 0.000 0.000 0.839 128 N CB -0.384 38.102 38.487 -0.001 0.000 0.989 128 N HN 0.567 8.947 8.380 -0.000 0.000 0.468 129 N N -0.351 118.347 118.700 -0.003 0.000 2.708 129 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 129 N C 0.748 176.245 175.510 -0.023 0.000 1.017 129 N CA 0.585 53.630 53.050 -0.008 0.000 0.742 129 N CB -1.126 37.360 38.487 -0.003 0.000 0.943 129 N HN 0.696 9.076 8.380 -0.000 0.000 0.539 130 I N -0.463 120.089 120.570 -0.029 0.000 2.127 130 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 130 I C 2.189 178.254 176.117 -0.085 0.000 1.075 130 I CA 1.361 62.634 61.300 -0.045 0.000 1.334 130 I CB -0.104 37.874 38.000 -0.037 0.000 1.040 130 I HN 0.079 8.289 8.210 -0.000 0.000 0.405 131 V N 0.794 120.633 119.914 -0.125 0.000 2.307 131 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 131 V C 2.694 178.704 176.094 -0.141 0.000 1.045 131 V CA 1.905 64.062 62.300 -0.239 0.000 1.024 131 V CB -1.142 30.457 31.823 -0.375 0.000 0.651 131 V HN 0.500 8.690 8.190 -0.000 0.000 0.449 132 A N 0.634 123.413 122.820 -0.069 0.000 1.892 132 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 132 A C 2.054 179.622 177.584 -0.026 0.000 1.188 132 A CA 2.384 54.404 52.037 -0.027 0.000 0.631 132 A CB -0.825 18.171 19.000 -0.007 0.000 0.822 132 A HN 0.584 8.734 8.150 -0.000 0.000 0.447 133 N N -0.406 118.276 118.700 -0.030 0.000 2.166 133 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 133 N C 1.563 177.058 175.510 -0.026 0.000 1.019 133 N CA 1.522 54.559 53.050 -0.022 0.000 0.856 133 N CB -0.541 37.934 38.487 -0.020 0.000 0.993 133 N HN 0.516 8.896 8.380 -0.000 0.000 0.426 134 L N 0.524 121.720 121.223 -0.045 0.000 2.072 134 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 134 L C 1.826 178.680 176.870 -0.026 0.000 1.079 134 L CA 1.268 56.086 54.840 -0.038 0.000 0.752 134 L CB -0.440 41.580 42.059 -0.064 0.000 0.906 134 L HN 0.073 8.303 8.230 -0.000 0.000 0.436 135 L N -0.878 120.323 121.223 -0.037 0.000 2.056 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 135 L C 2.384 179.231 176.870 -0.038 0.000 1.078 135 L CA 1.619 56.436 54.840 -0.039 0.000 0.749 135 L CB -1.234 40.810 42.059 -0.025 0.000 0.901 135 L HN 0.274 8.504 8.230 -0.000 0.000 0.433 136 T N 0.184 114.728 114.554 -0.016 0.000 2.708 136 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 136 T C 2.078 176.775 174.700 -0.006 0.000 1.037 136 T CA 1.377 63.474 62.100 -0.005 0.000 1.146 136 T CB -0.318 68.551 68.868 0.002 0.000 0.865 136 T HN 0.441 8.681 8.240 -0.000 0.000 0.435 137 A N 1.533 124.350 122.820 -0.005 0.000 1.917 137 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 137 A C 2.626 180.213 177.584 0.006 0.000 1.182 137 A CA 2.073 54.111 52.037 0.002 0.000 0.633 137 A CB -1.109 17.893 19.000 0.002 0.000 0.819 137 A HN 0.540 8.690 8.150 -0.000 0.000 0.448 138 A N -0.455 122.367 122.820 0.003 0.000 1.929 138 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 138 A C 2.102 179.680 177.584 -0.010 0.000 1.176 138 A CA 1.306 53.351 52.037 0.014 0.000 0.628 138 A CB -0.519 18.498 19.000 0.029 0.000 0.816 138 A HN 0.495 8.645 8.150 -0.000 0.000 0.444 139 I N 0.064 120.614 120.570 -0.034 0.000 2.142 139 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 139 I C 1.814 177.931 176.117 -0.000 0.000 1.078 139 I CA 1.522 62.809 61.300 -0.021 0.000 1.343 139 I CB -0.475 37.521 38.000 -0.007 0.000 1.046 139 I HN 0.203 8.413 8.210 -0.000 0.000 0.405 140 D N 1.151 121.553 120.400 0.003 0.000 2.149 140 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 140 D C 2.019 178.325 176.300 0.010 0.000 0.990 140 D CA 1.527 55.532 54.000 0.007 0.000 0.839 140 D CB -0.168 40.636 40.800 0.007 0.000 0.948 140 D HN 0.373 8.743 8.370 -0.000 0.000 0.460 141 A N 0.072 122.899 122.820 0.012 0.000 2.238 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.208 141 A C 0.608 178.203 177.584 0.019 0.000 1.177 141 A CA 0.204 52.252 52.037 0.018 0.000 0.804 141 A CB -0.020 18.995 19.000 0.026 0.000 0.823 141 A HN -0.038 8.112 8.150 -0.000 0.000 0.482 142 K N -1.906 118.501 120.400 0.012 0.000 3.281 142 K HA -0.150 4.170 4.320 -0.000 0.000 0.295 142 K C 0.824 177.428 176.600 0.007 0.000 1.233 142 K CA 0.988 57.279 56.287 0.006 0.000 0.866 142 K CB -2.716 29.788 32.500 0.007 0.000 1.265 142 K HN 0.382 8.632 8.250 -0.000 0.000 0.482 143 V N 0.188 120.115 119.914 0.020 0.000 2.446 143 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 143 V C 1.545 177.621 176.094 -0.030 0.000 1.039 143 V CA 1.715 64.043 62.300 0.046 0.000 1.045 143 V CB -0.204 31.692 31.823 0.122 0.000 0.681 143 V HN 0.467 8.657 8.190 -0.000 0.000 0.459 144 I N -2.663 117.870 120.570 -0.061 0.000 2.982 144 I HA 0.505 4.675 4.170 -0.000 0.000 0.312 144 I C -0.124 175.966 176.117 -0.045 0.000 1.041 144 I CA -1.120 60.095 61.300 -0.141 0.000 1.053 144 I CB 1.428 39.262 38.000 -0.276 0.000 1.248 144 I HN -0.173 8.037 8.210 -0.000 0.000 0.471 145 K N 1.986 122.430 120.400 0.073 0.000 2.382 145 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 145 K C -0.350 176.344 176.600 0.158 0.000 1.009 145 K CA -0.088 56.258 56.287 0.098 0.000 0.970 145 K CB 0.395 32.945 32.500 0.083 0.000 0.934 145 K HN 0.545 8.795 8.250 -0.000 0.000 0.479 146 Q N 2.952 122.798 119.800 0.077 0.000 2.780 146 Q HA 0.073 4.413 4.340 -0.000 0.000 0.234 146 Q C -0.643 175.399 176.000 0.070 0.000 1.355 146 Q CA 0.328 56.174 55.803 0.072 0.000 0.919 146 Q CB -0.124 28.634 28.738 0.033 0.000 1.645 146 Q HN 0.292 8.562 8.270 -0.000 0.000 0.568 147 L N 1.972 123.271 121.223 0.127 0.000 2.327 147 L HA 0.559 4.899 4.340 -0.000 0.000 0.258 147 L C -2.268 174.648 176.870 0.077 0.000 1.024 147 L CA -2.668 52.191 54.840 0.030 0.000 0.825 147 L CB 2.001 43.975 42.059 -0.141 0.000 1.386 147 L HN 0.271 8.501 8.230 -0.000 0.000 0.417 148 P HA -0.016 4.404 4.420 -0.000 0.000 0.264 148 P C 0.905 178.281 177.300 0.125 0.000 1.183 148 P CA -0.141 62.992 63.100 0.056 0.000 0.763 148 P CB 0.598 32.309 31.700 0.020 0.000 0.807 149 V N 2.604 122.610 119.914 0.154 0.000 2.317 149 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 149 V C 2.334 178.525 176.094 0.162 0.000 1.065 149 V CA 2.738 65.152 62.300 0.190 0.000 1.049 149 V CB -1.489 30.398 31.823 0.108 0.000 0.651 149 V HN 0.742 8.932 8.190 -0.000 0.000 0.450 150 S N -0.097 115.659 115.700 0.093 0.000 2.400 150 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 150 S C 1.908 176.549 174.600 0.068 0.000 1.025 150 S CA 1.568 59.811 58.200 0.071 0.000 0.993 150 S CB -0.588 62.633 63.200 0.036 0.000 0.808 150 S HN 0.551 8.861 8.310 -0.000 0.000 0.478 151 L N 0.418 121.655 121.223 0.023 0.000 2.109 151 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 151 L C 1.550 178.392 176.870 -0.047 0.000 1.086 151 L CA 1.023 55.836 54.840 -0.045 0.000 0.760 151 L CB -0.788 41.188 42.059 -0.139 0.000 0.910 151 L HN 0.387 8.617 8.230 -0.000 0.000 0.437 155 V N 1.588 121.606 119.914 0.174 0.000 2.515 155 V HA -0.041 4.079 4.120 -0.000 0.000 0.250 155 V C 2.769 178.973 176.094 0.184 0.000 1.058 155 V CA 2.456 64.841 62.300 0.142 0.000 1.064 155 V CB -0.116 31.756 31.823 0.081 0.000 0.675 155 V HN 0.204 8.394 8.190 -0.000 0.000 0.461 156 V N -0.322 119.742 119.914 0.249 0.000 2.261 156 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 156 V C 2.192 178.370 176.094 0.141 0.000 1.047 156 V CA 2.773 65.202 62.300 0.214 0.000 1.015 156 V CB -0.810 31.175 31.823 0.270 0.000 0.642 156 V HN 0.550 8.740 8.190 -0.000 0.000 0.446 157 F N 1.080 121.134 119.950 0.173 0.000 2.163 157 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 157 F C 2.803 178.708 175.800 0.176 0.000 1.094 157 F CA 1.656 59.751 58.000 0.158 0.000 1.290 157 F CB -0.543 38.537 39.000 0.134 0.000 1.017 157 F HN 0.246 8.546 8.300 -0.000 0.000 0.483 158 S N -1.302 114.592 115.700 0.324 0.000 2.383 158 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 158 S C 1.951 176.679 174.600 0.214 0.000 1.026 158 S CA 1.584 59.944 58.200 0.266 0.000 0.981 158 S CB -1.082 62.235 63.200 0.195 0.000 0.818 158 S HN 0.296 8.606 8.310 -0.000 0.000 0.472 159 T N 2.929 117.585 114.554 0.170 0.000 2.708 159 T HA 0.100 4.450 4.350 -0.000 0.000 0.266 159 T C 1.756 176.558 174.700 0.170 0.000 1.037 159 T CA 1.580 63.759 62.100 0.131 0.000 1.146 159 T CB -0.525 68.398 68.868 0.093 0.000 0.865 159 T HN 0.377 8.617 8.240 -0.000 0.000 0.435 160 I N 0.199 120.881 120.570 0.186 0.000 2.286 160 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 160 I C 2.528 178.776 176.117 0.220 0.000 1.115 160 I CA 1.412 62.837 61.300 0.208 0.000 1.392 160 I CB -0.430 37.649 38.000 0.130 0.000 1.065 160 I HN 0.433 8.643 8.210 -0.000 0.000 0.418 161 H N 0.629 119.770 119.070 0.117 0.000 2.321 161 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 161 H C 2.207 177.586 175.328 0.084 0.000 1.087 161 H CA 1.881 57.989 56.048 0.101 0.000 1.319 161 H CB 0.220 30.061 29.762 0.131 0.000 1.379 161 H HN 0.230 8.510 8.280 -0.000 0.000 0.501 162 T N -0.399 114.160 114.554 0.008 0.000 2.720 162 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 162 T C 1.766 176.483 174.700 0.028 0.000 1.037 162 T CA 1.819 63.884 62.100 -0.059 0.000 1.144 162 T CB -0.547 68.340 68.868 0.031 0.000 0.864 162 T HN 0.543 8.783 8.240 -0.000 0.000 0.444 163 H N 1.029 120.113 119.070 0.023 0.000 2.326 163 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 163 H C 2.268 177.603 175.328 0.011 0.000 1.081 163 H CA 1.915 58.016 56.048 0.089 0.000 1.334 163 H CB -0.641 29.202 29.762 0.134 0.000 1.385 163 H HN 0.176 8.456 8.280 -0.000 0.000 0.504 164 T N -0.605 113.895 114.554 -0.091 0.000 2.684 164 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 164 T C 2.065 176.655 174.700 -0.182 0.000 1.036 164 T CA 2.505 64.500 62.100 -0.175 0.000 1.148 164 T CB -0.732 68.107 68.868 -0.048 0.000 0.863 164 T HN 0.745 8.985 8.240 -0.000 0.000 0.436 165 T N 0.840 115.289 114.554 -0.175 0.000 2.904 165 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 165 T C 1.898 176.469 174.700 -0.214 0.000 1.059 165 T CA 0.919 62.904 62.100 -0.191 0.000 1.137 165 T CB -0.380 68.335 68.868 -0.255 0.000 0.879 165 T HN 0.153 8.393 8.240 -0.000 0.000 0.467 166 N N 1.777 120.332 118.700 -0.242 0.000 2.069 166 N HA 0.019 4.759 4.740 -0.000 0.000 0.191 166 N C 1.865 177.057 175.510 -0.531 0.000 1.031 166 N CA 1.390 54.217 53.050 -0.371 0.000 0.852 166 N CB -0.486 37.741 38.487 -0.433 0.000 1.018 166 N HN 0.485 8.865 8.380 -0.000 0.000 0.423 167 I N 0.812 121.076 120.570 -0.510 0.000 2.179 167 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 167 I C 2.366 178.335 176.117 -0.247 0.000 1.088 167 I CA 1.250 62.314 61.300 -0.394 0.000 1.357 167 I CB -0.410 37.404 38.000 -0.310 0.000 1.051 167 I HN 0.175 8.385 8.210 -0.000 0.000 0.409 168 S N 0.678 116.256 115.700 -0.204 0.000 2.399 168 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 168 S C 1.894 176.420 174.600 -0.124 0.000 1.022 168 S CA 1.015 59.132 58.200 -0.139 0.000 0.983 168 S CB -0.351 62.783 63.200 -0.110 0.000 0.803 168 S HN 0.333 8.643 8.310 -0.000 0.000 0.480 169 K N 0.829 121.141 120.400 -0.146 0.000 2.487 169 K HA 0.295 4.615 4.320 -0.000 0.000 0.192 169 K C 1.161 177.691 176.600 -0.117 0.000 1.027 169 K CA 0.487 56.703 56.287 -0.117 0.000 1.054 169 K CB -0.318 32.112 32.500 -0.116 0.000 0.824 169 K HN 0.568 8.818 8.250 -0.000 0.000 0.510 170 G N 1.331 110.043 108.800 -0.147 0.000 2.147 170 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 170 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 170 G C 0.733 175.560 174.900 -0.122 0.000 1.005 170 G CA 0.264 45.294 45.100 -0.117 0.000 0.713 170 G HN 0.180 8.470 8.290 -0.000 0.000 0.515 171 R N -1.070 119.300 120.500 -0.217 0.000 2.115 171 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 171 R C 1.095 177.370 176.300 -0.042 0.000 1.111 171 R CA 2.008 58.008 56.100 -0.166 0.000 0.976 171 R CB -0.324 29.822 30.300 -0.257 0.000 0.870 171 R HN 0.913 9.183 8.270 -0.000 0.000 0.445 172 Y N -4.119 116.206 120.300 0.042 0.000 2.689 172 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 172 Y C -0.880 175.034 175.900 0.024 0.000 1.208 172 Y CA -1.672 56.456 58.100 0.048 0.000 1.055 172 Y CB 0.521 39.047 38.460 0.112 0.000 1.304 172 Y HN -0.082 8.198 8.280 -0.000 0.000 0.455 173 A N 1.027 123.997 122.820 0.249 0.000 2.425 173 A HA 0.179 4.499 4.320 -0.000 0.000 0.242 173 A C 1.076 178.781 177.584 0.202 0.000 1.077 173 A CA 0.134 52.256 52.037 0.141 0.000 0.781 173 A CB 0.709 19.756 19.000 0.078 0.000 1.020 173 A HN 0.982 9.132 8.150 -0.000 0.000 0.494 174 Q N 0.054 119.917 119.800 0.104 0.000 2.234 174 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 174 Q C 0.873 176.967 176.000 0.157 0.000 0.980 174 Q CA 1.968 57.838 55.803 0.111 0.000 0.869 174 Q CB 0.004 28.765 28.738 0.038 0.000 0.912 174 Q HN 0.910 9.180 8.270 -0.000 0.000 0.436 175 D N -0.996 119.468 120.400 0.107 0.000 2.328 175 D HA -0.105 4.535 4.640 -0.000 0.000 0.221 175 D C 1.458 177.771 176.300 0.021 0.000 1.072 175 D CA 0.127 54.176 54.000 0.081 0.000 0.850 175 D CB 0.097 40.925 40.800 0.046 0.000 0.922 175 D HN 0.180 8.550 8.370 -0.000 0.000 0.516 176 Q N -0.150 119.648 119.800 -0.004 0.000 2.050 176 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 176 Q C -0.419 175.261 176.000 -0.533 0.000 0.980 176 Q CA 1.321 56.940 55.803 -0.306 0.000 0.840 176 Q CB -0.104 28.400 28.738 -0.391 0.000 0.898 176 Q HN 0.395 8.665 8.270 -0.000 0.000 0.424 177 Y N -0.657 119.690 120.300 0.077 0.000 2.509 177 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 177 Y C 0.218 176.206 175.900 0.146 0.000 1.038 177 Y CA -0.743 57.392 58.100 0.059 0.000 1.089 177 Y CB 1.703 40.157 38.460 -0.009 0.000 1.241 177 Y HN -0.063 8.217 8.280 -0.000 0.000 0.468 178 T N -1.911 112.785 114.554 0.236 0.000 2.912 178 T HA 0.200 4.550 4.350 -0.000 0.000 0.280 178 T C 0.673 175.443 174.700 0.117 0.000 0.989 178 T CA -0.539 61.672 62.100 0.185 0.000 0.995 178 T CB 0.728 69.655 68.868 0.097 0.000 1.077 178 T HN 0.586 8.826 8.240 -0.000 0.000 0.531 179 F N 1.775 121.635 119.950 -0.150 0.000 2.095 179 F HA 0.046 4.573 4.527 0.000 0.000 0.298 179 F C 2.370 178.033 175.800 -0.229 0.000 1.104 179 F CA 2.153 59.817 58.000 -0.559 0.000 1.232 179 F CB -1.126 37.443 39.000 -0.720 0.000 0.987 179 F HN 0.760 9.060 8.300 -0.000 0.000 0.475 180 G N 0.245 108.900 108.800 -0.242 0.000 2.556 180 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 180 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 180 G C 1.449 176.248 174.900 -0.169 0.000 1.156 180 G CA 1.336 46.325 45.100 -0.186 0.000 0.766 180 G HN 0.406 8.696 8.290 -0.000 0.000 0.583 181 D N 0.416 120.754 120.400 -0.104 0.000 2.097 181 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 181 D C 2.599 178.800 176.300 -0.166 0.000 0.984 181 D CA 0.609 54.568 54.000 -0.070 0.000 0.826 181 D CB -0.095 40.744 40.800 0.066 0.000 0.973 181 D HN 0.240 8.610 8.370 -0.000 0.000 0.460 182 I N 0.354 120.786 120.570 -0.229 0.000 2.286 182 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 182 I C 2.295 178.281 176.117 -0.217 0.000 1.104 182 I CA 0.492 61.648 61.300 -0.241 0.000 1.397 182 I CB -1.149 36.736 38.000 -0.191 0.000 1.072 182 I HN -0.095 8.115 8.210 -0.000 0.000 0.417 183 F N 2.004 121.599 119.950 -0.591 0.000 2.202 183 F HA -0.175 4.352 4.527 0.000 0.000 0.301 183 F C 1.926 177.596 175.800 -0.216 0.000 1.082 183 F CA 1.022 58.688 58.000 -0.558 0.000 1.313 183 F CB -0.423 37.901 39.000 -1.127 0.000 1.024 183 F HN 0.144 8.444 8.300 -0.000 0.000 0.495 187 W N 3.728 124.627 121.300 -0.668 0.000 2.388 187 W HA -0.162 4.498 4.660 0.000 0.000 0.294 187 W C 1.556 177.902 176.519 -0.288 0.000 1.212 187 W CA 1.875 58.857 57.345 -0.605 0.000 1.271 187 W CB 0.163 28.981 29.460 -1.070 0.000 1.126 187 W HN 0.139 8.319 8.180 -0.000 0.000 0.535 188 D N 0.878 121.108 120.400 -0.283 0.000 2.117 188 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 188 D C 1.513 177.657 176.300 -0.260 0.000 0.987 188 D CA 1.423 55.252 54.000 -0.286 0.000 0.829 188 D CB -0.733 39.967 40.800 -0.167 0.000 0.961 188 D HN 0.010 8.380 8.370 -0.000 0.000 0.460 192 Q N 2.106 121.760 119.800 -0.244 0.000 2.313 192 Q HA 0.280 4.620 4.340 -0.000 0.000 0.266 192 Q C -1.104 174.826 176.000 -0.117 0.000 0.989 192 Q CA 1.568 57.295 55.803 -0.125 0.000 0.890 192 Q CB 0.388 29.082 28.738 -0.073 0.000 1.200 192 Q HN 0.631 8.901 8.270 -0.000 0.000 0.396 193 D N 0.000 120.347 120.400 -0.089 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 193 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 193 D HN 0.000 8.370 8.370 -0.000 0.000 0.683