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 2edg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKF TEKHEWITTE EGIGTVGISN FAQEALGDVV YCSLPEVGTK DATA SEQUENCE LKKQEEFGAL ESVKAASELY SPLSGEVTEV NEALAENPGL VNKSCYEDGW DATA SEQUENCE LIKMTLSDPS ELDELMSEEA YEKYVKSIEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.011 115.714 115.700 0.004 0.000 2.572 2 S HA 0.226 4.699 4.470 0.004 0.000 0.274 2 S C -0.500 174.103 174.600 0.006 0.000 1.150 2 S CA -0.134 58.068 58.200 0.004 0.000 0.944 2 S CB 1.786 64.988 63.200 0.003 0.000 1.071 2 S HN -0.084 8.229 8.310 0.005 0.000 0.479 3 S N 5.496 121.199 115.700 0.006 0.000 2.646 3 S HA 0.239 4.714 4.470 0.009 0.000 0.276 3 S C 0.797 175.402 174.600 0.007 0.000 1.222 3 S CA -0.146 58.059 58.200 0.008 0.000 1.014 3 S CB 1.320 64.526 63.200 0.009 0.000 0.991 3 S HN 0.103 8.417 8.310 0.005 0.000 0.533 4 G N 1.157 109.962 108.800 0.009 0.000 3.224 4 G HA2 0.096 4.060 3.960 0.006 0.000 0.161 4 G HA3 0.096 4.061 3.960 0.009 0.000 0.161 4 G C -1.225 173.679 174.900 0.007 0.000 1.872 4 G CA -0.392 44.713 45.100 0.008 0.000 1.012 4 G HN 0.084 8.381 8.290 0.011 0.000 0.504 5 S N 0.530 116.235 115.700 0.008 0.000 2.509 5 S HA 0.147 4.619 4.470 0.003 0.000 0.297 5 S C -0.270 174.335 174.600 0.009 0.000 1.118 5 S CA -0.270 57.933 58.200 0.005 0.000 1.074 5 S CB 1.249 64.451 63.200 0.003 0.000 1.038 5 S HN -0.165 8.150 8.310 0.009 0.000 0.498 6 S N 4.459 120.163 115.700 0.005 0.000 2.607 6 S HA 0.286 4.766 4.470 0.018 0.000 0.303 6 S C -0.833 173.765 174.600 -0.002 0.000 1.086 6 S CA -0.484 57.721 58.200 0.008 0.000 0.995 6 S CB 1.369 64.574 63.200 0.007 0.000 1.084 6 S HN -0.020 8.290 8.310 0.001 0.000 0.507 7 G N 2.530 111.329 108.800 -0.002 0.000 3.382 7 G HA2 0.121 4.060 3.960 -0.034 0.000 0.183 7 G HA3 0.121 4.070 3.960 -0.018 0.000 0.183 7 G C -1.563 173.303 174.900 -0.057 0.000 1.246 7 G CA 0.300 45.385 45.100 -0.025 0.000 0.828 7 G HN 0.174 8.472 8.290 0.015 0.000 0.728 8 R N 2.831 123.282 120.500 -0.082 0.000 2.484 8 R HA -0.150 4.035 4.340 -0.259 0.000 0.293 8 R C -0.727 175.431 176.300 -0.237 0.000 1.023 8 R CA 0.404 56.370 56.100 -0.224 0.000 1.037 8 R CB 0.543 30.668 30.300 -0.292 0.000 0.951 8 R HN 0.139 8.381 8.270 -0.048 0.000 0.418 9 K N 2.691 122.885 120.400 -0.343 0.000 2.090 9 K HA 0.159 4.463 4.320 -0.027 0.000 0.249 9 K C -0.748 175.527 176.600 -0.543 0.000 0.995 9 K CA -0.864 55.286 56.287 -0.228 0.000 0.914 9 K CB 1.847 34.281 32.500 -0.110 0.000 1.057 9 K HN -0.396 7.661 8.250 -0.323 0.000 0.462 10 F N -2.724 117.253 119.950 0.044 0.000 2.631 10 F HA 0.670 5.442 4.527 0.111 -0.178 0.308 10 F C -0.996 174.820 175.800 0.026 0.000 1.097 10 F CA -0.863 57.182 58.000 0.075 0.000 0.952 10 F CB 4.931 44.000 39.000 0.115 0.000 1.307 10 F HN 0.031 8.430 8.300 0.165 0.000 0.450 11 T N -2.511 112.162 114.554 0.199 0.000 2.870 11 T HA 0.541 4.899 4.350 0.013 0.000 0.277 11 T C 0.611 175.245 174.700 -0.112 0.000 1.000 11 T CA -2.752 59.370 62.100 0.036 0.000 0.982 11 T CB 3.056 71.942 68.868 0.031 0.000 1.249 11 T HN 0.506 8.916 8.240 0.283 0.000 0.589 12 E N -2.527 117.562 120.200 -0.185 0.000 2.463 12 E HA -0.007 3.871 4.350 -0.786 0.000 0.191 12 E C 0.161 176.631 176.600 -0.216 0.000 1.083 12 E CA 1.160 57.347 56.400 -0.354 0.000 0.872 12 E CB -1.098 28.495 29.700 -0.179 0.000 0.966 12 E HN 0.389 8.686 8.360 -0.106 0.000 0.491 13 K N -0.671 119.672 120.400 -0.095 0.000 2.646 13 K HA 0.295 4.623 4.320 0.013 0.000 0.206 13 K C -0.980 175.723 176.600 0.171 0.000 1.069 13 K CA -1.842 54.468 56.287 0.038 0.000 1.067 13 K CB -0.076 32.514 32.500 0.148 0.000 0.807 13 K HN -0.609 7.497 8.250 -0.052 0.113 0.482 14 H N -5.012 114.197 119.070 0.232 0.000 2.861 14 H HA -0.338 4.472 4.556 0.423 0.000 0.289 14 H C -1.879 173.665 175.328 0.359 0.000 1.176 14 H CA 1.260 57.525 56.048 0.362 0.000 1.146 14 H CB -2.541 27.468 29.762 0.412 0.000 1.330 14 H HN -0.287 7.800 8.280 -0.209 0.067 0.379 15 E N -1.913 118.489 120.200 0.336 0.000 2.191 15 E HA 0.630 5.188 4.350 0.122 -0.135 0.274 15 E C -1.869 174.828 176.600 0.162 0.000 0.948 15 E CA -1.696 54.803 56.400 0.166 0.000 0.802 15 E CB 3.146 32.885 29.700 0.066 0.000 1.137 15 E HN -0.771 7.705 8.360 0.256 0.037 0.397 16 W N 2.116 123.409 121.300 -0.013 0.000 2.706 16 W HA 0.618 5.085 4.660 -0.552 -0.138 0.346 16 W C -2.553 173.760 176.519 -0.343 0.000 1.071 16 W CA -2.986 54.104 57.345 -0.424 0.000 1.206 16 W CB 3.207 32.194 29.460 -0.789 0.000 1.413 16 W HN 0.974 8.705 8.180 -0.566 0.110 0.542 17 I N 3.000 123.605 120.570 0.058 0.000 2.534 17 I HA 0.828 5.333 4.170 0.110 -0.268 0.286 17 I C -1.379 174.780 176.117 0.070 0.000 1.094 17 I CA -1.267 60.079 61.300 0.076 0.000 1.055 17 I CB 3.328 41.285 38.000 -0.073 0.000 1.225 17 I HN -0.091 8.025 8.210 -0.157 0.000 0.435 18 T N 5.927 120.580 114.554 0.164 0.000 2.918 18 T HA 0.373 4.674 4.350 -0.083 0.000 0.283 18 T C -0.867 173.824 174.700 -0.015 0.000 1.001 18 T CA -1.595 60.502 62.100 -0.004 0.000 1.041 18 T CB 1.885 70.719 68.868 -0.056 0.000 1.028 18 T HN -0.147 8.323 8.240 0.383 0.000 0.511 19 T N -0.250 114.277 114.554 -0.045 0.000 2.864 19 T HA 0.497 4.978 4.350 -0.035 -0.152 0.299 19 T C -0.710 173.964 174.700 -0.044 0.000 1.011 19 T CA -1.571 60.505 62.100 -0.040 0.000 0.975 19 T CB 0.846 69.691 68.868 -0.039 0.000 0.962 19 T HN 0.028 8.231 8.240 -0.063 0.000 0.448 20 E N 6.574 126.747 120.200 -0.044 0.000 2.287 20 E HA 0.100 4.424 4.350 -0.043 0.000 0.274 20 E C -0.697 175.876 176.600 -0.045 0.000 0.896 20 E CA 0.020 56.392 56.400 -0.047 0.000 0.788 20 E CB 2.491 32.157 29.700 -0.055 0.000 1.244 20 E HN -0.324 8.011 8.360 -0.043 0.000 0.408 21 E N 3.647 123.824 120.200 -0.039 0.000 2.722 21 E HA -0.301 4.030 4.350 -0.032 0.000 0.265 21 E C -0.295 176.284 176.600 -0.035 0.000 1.081 21 E CA 0.395 56.774 56.400 -0.036 0.000 0.781 21 E CB -0.788 28.888 29.700 -0.040 0.000 1.372 21 E HN 0.748 9.086 8.360 -0.036 0.000 0.423 22 G N -5.100 103.680 108.800 -0.034 0.000 2.160 22 G HA2 -0.371 3.571 3.960 -0.030 0.000 0.244 22 G HA3 -0.371 3.572 3.960 -0.029 0.000 0.244 22 G C -1.666 173.211 174.900 -0.037 0.000 1.022 22 G CA -0.088 44.993 45.100 -0.032 0.000 0.741 22 G HN -0.132 8.101 8.290 -0.034 0.036 0.508 23 I N 0.627 121.171 120.570 -0.043 0.000 2.382 23 I HA 0.147 4.289 4.170 -0.048 0.000 0.286 23 I C -1.307 174.783 176.117 -0.045 0.000 1.002 23 I CA -2.607 58.663 61.300 -0.050 0.000 1.135 23 I CB 0.756 38.717 38.000 -0.065 0.000 1.288 23 I HN -0.420 7.615 8.210 -0.043 0.150 0.448 24 G N 8.024 116.797 108.800 -0.045 0.000 2.504 24 G HA2 0.327 4.552 3.960 -0.025 0.000 0.326 24 G HA3 0.327 4.257 3.960 -0.049 0.000 0.326 24 G C -1.586 173.287 174.900 -0.044 0.000 1.073 24 G CA -1.056 44.020 45.100 -0.040 0.000 1.030 24 G HN 0.900 9.074 8.290 -0.048 0.087 0.448 25 T N 9.554 124.111 114.554 0.005 0.000 2.780 25 T HA 0.215 4.646 4.350 -0.014 -0.089 0.294 25 T C -0.594 174.026 174.700 -0.133 0.000 0.949 25 T CA 0.348 62.463 62.100 0.025 0.000 1.074 25 T CB 0.609 69.572 68.868 0.158 0.000 0.910 25 T HN -0.335 7.931 8.240 0.043 0.000 0.501 26 V N 5.655 125.403 119.914 -0.277 0.000 2.644 26 V HA 0.481 4.342 4.120 -0.662 -0.138 0.295 26 V C -0.020 175.544 176.094 -0.884 0.000 1.053 26 V CA -0.937 61.020 62.300 -0.572 0.000 0.987 26 V CB 0.919 32.478 31.823 -0.441 0.000 1.006 26 V HN 0.495 8.502 8.190 -0.140 0.099 0.472 27 G N 3.083 111.033 108.800 -1.416 0.000 2.506 27 G HA2 0.570 4.251 3.960 -0.465 0.000 0.292 27 G HA3 0.570 3.600 3.960 -1.550 0.000 0.292 27 G C -2.846 171.468 174.900 -0.977 0.000 1.425 27 G CA 0.307 44.671 45.100 -1.227 0.000 0.788 27 G HN -0.345 7.151 8.290 -1.323 0.000 0.490 28 I N -4.951 115.562 120.570 -0.096 0.000 2.822 28 I HA 0.934 5.333 4.170 0.162 -0.132 0.312 28 I C -0.957 175.611 176.117 0.751 0.000 1.011 28 I CA -2.453 58.998 61.300 0.251 0.000 1.105 28 I CB 3.263 41.405 38.000 0.237 0.000 1.291 28 I HN 0.344 8.646 8.210 0.153 0.000 0.474 29 S N 0.181 116.315 115.700 0.722 0.000 2.669 29 S HA 0.230 5.344 4.470 1.073 0.000 0.270 29 S C 1.328 176.227 174.600 0.498 0.000 1.225 29 S CA -0.971 57.698 58.200 0.780 0.000 0.991 29 S CB 2.292 65.922 63.200 0.716 0.000 0.987 29 S HN -0.204 8.461 8.310 0.591 0.000 0.552 30 N N 0.859 119.791 118.700 0.387 0.000 2.381 30 N HA -0.262 4.573 4.740 0.158 0.000 0.182 30 N C 1.226 176.861 175.510 0.208 0.000 1.025 30 N CA 2.770 55.947 53.050 0.211 0.000 0.888 30 N CB -0.544 38.016 38.487 0.122 0.000 0.965 30 N HN 0.365 9.001 8.380 0.426 0.000 0.438 31 F N 1.096 121.131 119.950 0.140 0.000 2.293 31 F HA -0.208 4.343 4.527 0.041 0.000 0.300 31 F C -0.222 175.548 175.800 -0.050 0.000 1.086 31 F CA 2.496 60.525 58.000 0.048 0.000 1.375 31 F CB 0.063 39.104 39.000 0.069 0.000 1.045 31 F HN -0.138 8.420 8.300 0.491 0.036 0.516 32 A N -1.566 121.255 122.820 0.002 0.000 1.935 32 A HA -0.276 3.859 4.320 -0.309 0.000 0.214 32 A C 1.208 178.749 177.584 -0.070 0.000 1.178 32 A CA 2.709 54.690 52.037 -0.094 0.000 0.640 32 A CB -0.389 18.688 19.000 0.128 0.000 0.825 32 A HN -0.558 7.601 8.150 0.240 0.136 0.447 33 Q N -1.309 118.499 119.800 0.014 0.000 2.230 33 Q HA -0.284 4.062 4.340 0.010 0.000 0.202 33 Q C 2.325 178.299 176.000 -0.043 0.000 0.963 33 Q CA 2.867 58.675 55.803 0.009 0.000 0.866 33 Q CB -0.759 28.013 28.738 0.057 0.000 0.931 33 Q HN -0.282 8.039 8.270 0.085 0.000 0.452 34 E N -0.844 119.306 120.200 -0.084 0.000 2.285 34 E HA -0.217 4.097 4.350 -0.061 0.000 0.194 34 E C 0.817 177.319 176.600 -0.164 0.000 0.997 34 E CA 1.892 58.230 56.400 -0.104 0.000 0.845 34 E CB -0.123 29.522 29.700 -0.091 0.000 0.782 34 E HN -0.226 8.062 8.360 -0.081 0.024 0.491 35 A N -1.620 121.047 122.820 -0.256 0.000 1.924 35 A HA 0.033 4.220 4.320 -0.221 0.000 0.211 35 A C 1.824 179.326 177.584 -0.138 0.000 1.198 35 A CA 1.931 53.815 52.037 -0.255 0.000 0.657 35 A CB -0.082 18.666 19.000 -0.421 0.000 0.852 35 A HN -0.684 7.151 8.150 -0.292 0.140 0.454 36 L N -2.473 118.687 121.223 -0.107 0.000 2.046 36 L HA -0.313 4.000 4.340 -0.046 0.000 0.208 36 L C 0.377 177.224 176.870 -0.039 0.000 1.077 36 L CA 2.151 56.960 54.840 -0.053 0.000 0.747 36 L CB 0.836 42.879 42.059 -0.027 0.000 0.896 36 L HN -0.334 7.821 8.230 -0.125 0.000 0.432 37 G N -4.554 104.222 108.800 -0.041 0.000 2.445 37 G HA2 -0.369 3.572 3.960 -0.032 0.000 0.212 37 G HA3 -0.369 3.576 3.960 -0.025 0.000 0.212 37 G C -2.221 172.670 174.900 -0.014 0.000 1.217 37 G CA -0.746 44.337 45.100 -0.028 0.000 1.002 37 G HN -0.740 7.520 8.290 -0.051 0.000 0.574 38 D N 3.956 124.351 120.400 -0.008 0.000 2.374 38 D HA 0.035 4.674 4.640 -0.001 0.000 0.240 38 D C -0.067 176.235 176.300 0.004 0.000 1.229 38 D CA -0.501 53.498 54.000 -0.002 0.000 0.895 38 D CB -0.127 40.672 40.800 -0.001 0.000 1.046 38 D HN 0.008 8.372 8.370 -0.010 0.000 0.498 39 V N 5.513 125.430 119.914 0.005 0.000 2.763 39 V HA -0.233 3.896 4.120 0.015 0.000 0.306 39 V C -0.059 176.048 176.094 0.021 0.000 1.059 39 V CA 0.647 62.954 62.300 0.011 0.000 1.138 39 V CB -0.355 31.469 31.823 0.002 0.000 0.940 39 V HN 0.008 8.201 8.190 0.004 0.000 0.489 40 V N 1.040 120.981 119.914 0.045 0.000 3.371 40 V HA 0.217 4.364 4.120 0.045 0.000 0.246 40 V C -0.521 175.655 176.094 0.137 0.000 1.303 40 V CA -0.511 61.829 62.300 0.067 0.000 1.156 40 V CB 1.154 33.011 31.823 0.056 0.000 0.929 40 V HN -0.198 8.025 8.190 0.054 0.000 0.459 41 Y N 1.466 121.748 120.300 -0.030 0.000 2.536 41 Y HA 0.273 4.802 4.550 -0.033 0.000 0.347 41 Y C -1.896 173.979 175.900 -0.043 0.000 1.000 41 Y CA -0.263 57.816 58.100 -0.035 0.000 1.051 41 Y CB 3.764 42.203 38.460 -0.036 0.000 1.259 41 Y HN -0.469 7.904 8.280 0.155 0.000 0.468 42 C N 3.781 122.658 119.300 -0.706 0.000 2.679 42 C HA 0.394 4.662 4.460 -0.319 0.000 0.354 42 C C -1.543 173.055 174.990 -0.654 0.000 1.067 42 C CA -1.657 57.062 59.018 -0.497 0.000 1.317 42 C CB 2.311 29.876 27.740 -0.292 0.000 1.843 42 C HN 0.303 7.784 8.230 -1.249 0.000 0.459 43 S N 6.820 122.242 115.700 -0.463 0.000 2.409 43 S HA 0.133 4.382 4.470 -0.369 0.000 0.308 43 S C -1.509 172.980 174.600 -0.186 0.000 1.080 43 S CA 0.017 58.033 58.200 -0.306 0.000 1.081 43 S CB -0.068 63.050 63.200 -0.137 0.000 1.009 43 S HN 0.562 8.672 8.310 -0.334 0.000 0.502 44 L N 5.521 126.664 121.223 -0.132 0.000 2.354 44 L HA 0.392 4.771 4.340 0.065 0.000 0.269 44 L C -1.692 175.183 176.870 0.008 0.000 1.005 44 L CA -2.983 51.848 54.840 -0.015 0.000 0.819 44 L CB 0.359 42.397 42.059 -0.035 0.000 1.311 44 L HN -0.237 7.890 8.230 -0.172 0.000 0.423 45 P HA 0.101 4.542 4.420 0.035 0.000 0.282 45 P C -1.528 175.787 177.300 0.025 0.000 1.286 45 P CA -0.703 62.429 63.100 0.053 0.000 0.777 45 P CB 0.750 32.505 31.700 0.092 0.000 1.184 46 E N -0.705 119.508 120.200 0.022 0.000 2.166 46 E HA 0.136 4.492 4.350 0.011 0.000 0.275 46 E C -0.629 175.982 176.600 0.018 0.000 0.941 46 E CA -1.259 55.150 56.400 0.016 0.000 0.784 46 E CB 1.225 30.934 29.700 0.014 0.000 1.115 46 E HN 0.055 8.431 8.360 0.026 0.000 0.399 47 V N 3.245 123.171 119.914 0.021 0.000 2.752 47 V HA -0.492 3.642 4.120 0.023 0.000 0.306 47 V C 1.061 177.166 176.094 0.017 0.000 1.099 47 V CA 2.283 64.597 62.300 0.024 0.000 1.240 47 V CB -0.056 31.788 31.823 0.035 0.000 0.887 47 V HN 0.379 8.581 8.190 0.021 0.000 0.499 48 G N 5.425 114.233 108.800 0.012 0.000 2.148 48 G HA2 -0.317 3.647 3.960 0.006 0.000 0.203 48 G HA3 -0.317 3.649 3.960 0.010 0.000 0.203 48 G C -0.869 174.036 174.900 0.008 0.000 0.993 48 G CA -0.100 45.005 45.100 0.009 0.000 0.661 48 G HN 0.346 8.642 8.290 0.010 0.000 0.518 49 T N 2.022 116.581 114.554 0.009 0.000 2.875 49 T HA 0.042 4.399 4.350 0.013 0.000 0.284 49 T C -1.001 173.703 174.700 0.007 0.000 0.995 49 T CA -0.211 61.896 62.100 0.012 0.000 1.060 49 T CB 1.455 70.335 68.868 0.021 0.000 0.967 49 T HN -0.736 7.509 8.240 0.008 0.000 0.476 50 K N 6.058 126.465 120.400 0.010 0.000 2.183 50 K HA 0.232 4.691 4.320 0.001 -0.138 0.272 50 K C -0.333 176.276 176.600 0.015 0.000 1.113 50 K CA -0.446 55.845 56.287 0.008 0.000 0.949 50 K CB -0.644 31.861 32.500 0.008 0.000 1.365 50 K HN 0.187 8.445 8.250 0.013 0.000 0.420 51 L N 3.736 124.965 121.223 0.010 0.000 2.439 51 L HA 0.089 4.455 4.340 0.044 0.000 0.261 51 L C -0.348 176.536 176.870 0.024 0.000 1.153 51 L CA -0.453 54.402 54.840 0.025 0.000 0.808 51 L CB 1.421 43.486 42.059 0.009 0.000 1.126 51 L HN -0.312 7.916 8.230 -0.003 0.000 0.460 52 K N -0.859 119.567 120.400 0.044 0.000 2.281 52 K HA 0.155 4.489 4.320 0.023 0.000 0.242 52 K C -0.975 175.654 176.600 0.050 0.000 0.971 52 K CA -2.059 54.251 56.287 0.038 0.000 0.834 52 K CB 2.755 35.279 32.500 0.040 0.000 1.181 52 K HN -0.040 8.249 8.250 0.065 0.000 0.435 53 K N 1.154 121.574 120.400 0.034 0.000 2.484 53 K HA -0.345 3.995 4.320 0.034 0.000 0.280 53 K C 0.422 177.054 176.600 0.052 0.000 1.013 53 K CA 1.926 58.234 56.287 0.034 0.000 1.029 53 K CB -0.154 32.355 32.500 0.015 0.000 0.902 53 K HN 0.295 8.559 8.250 0.023 0.000 0.481 54 Q N 0.134 119.977 119.800 0.071 0.000 2.463 54 Q HA -0.361 4.034 4.340 0.092 0.000 0.299 54 Q C -1.463 174.626 176.000 0.148 0.000 1.353 54 Q CA 1.314 57.160 55.803 0.072 0.000 0.828 54 Q CB -2.160 26.571 28.738 -0.013 0.000 1.157 54 Q HN 0.110 8.424 8.270 0.073 0.000 0.436 55 E N -1.358 118.983 120.200 0.236 0.000 2.256 55 E HA 0.202 4.694 4.350 0.236 0.000 0.267 55 E C -1.854 174.933 176.600 0.312 0.000 0.892 55 E CA -2.144 54.404 56.400 0.247 0.000 0.775 55 E CB 3.112 32.902 29.700 0.149 0.000 1.207 55 E HN -0.650 7.848 8.360 0.230 0.000 0.420 56 E N 6.517 126.838 120.200 0.201 0.000 2.220 56 E HA -0.066 4.281 4.350 -0.327 -0.194 0.272 56 E C -0.175 176.404 176.600 -0.035 0.000 1.099 56 E CA 0.326 56.677 56.400 -0.083 0.000 0.907 56 E CB -0.101 29.516 29.700 -0.138 0.000 1.022 56 E HN 0.542 9.024 8.360 0.203 0.000 0.428 57 F N 3.544 123.428 119.950 -0.111 0.000 2.602 57 F HA 0.325 4.821 4.527 -0.052 0.000 0.284 57 F C -1.297 174.443 175.800 -0.100 0.000 1.111 57 F CA -0.097 57.856 58.000 -0.079 0.000 1.405 57 F CB 1.522 40.485 39.000 -0.062 0.000 1.121 57 F HN -0.493 7.587 8.300 -0.367 0.000 0.603 58 G N -2.893 105.254 108.800 -1.089 0.000 2.550 58 G HA2 0.221 3.935 3.960 -0.370 0.000 0.293 58 G HA3 0.221 3.965 3.960 -0.605 -0.147 0.293 58 G C -3.305 171.171 174.900 -0.707 0.000 1.402 58 G CA 0.247 44.920 45.100 -0.712 0.000 0.784 58 G HN -0.940 6.348 8.290 -1.671 0.000 0.482 59 A N -2.348 120.231 122.820 -0.402 0.000 2.556 59 A HA 0.714 4.819 4.320 -0.357 0.000 0.294 59 A C -2.876 174.602 177.584 -0.177 0.000 1.091 59 A CA -1.308 50.556 52.037 -0.288 0.000 0.704 59 A CB 3.748 22.632 19.000 -0.193 0.000 1.300 59 A HN -0.116 7.851 8.150 -0.305 0.000 0.406 60 L N -0.619 120.535 121.223 -0.115 0.000 2.365 60 L HA 0.423 4.723 4.340 -0.068 0.000 0.273 60 L C -1.464 175.407 176.870 0.001 0.000 1.000 60 L CA -0.843 53.963 54.840 -0.056 0.000 0.819 60 L CB 4.006 46.035 42.059 -0.050 0.000 1.284 60 L HN 0.146 8.305 8.230 -0.120 0.000 0.418 61 E N 1.633 121.865 120.200 0.054 0.000 2.216 61 E HA 0.381 4.750 4.350 0.032 0.000 0.260 61 E C -1.481 175.151 176.600 0.055 0.000 0.880 61 E CA -1.031 55.408 56.400 0.064 0.000 0.765 61 E CB 3.064 32.826 29.700 0.103 0.000 1.174 61 E HN -0.177 8.224 8.360 0.068 0.000 0.417 62 S N 3.354 119.069 115.700 0.025 0.000 2.786 62 S HA 0.355 4.840 4.470 0.025 0.000 0.307 62 S C -0.248 174.357 174.600 0.008 0.000 1.121 62 S CA -1.738 56.472 58.200 0.017 0.000 0.975 62 S CB 2.441 65.644 63.200 0.004 0.000 1.220 62 S HN 0.086 8.406 8.310 0.016 0.000 0.550 63 V N -0.517 119.399 119.914 0.003 0.000 3.141 63 V HA -0.166 3.953 4.120 -0.003 0.000 0.265 63 V C 0.259 176.349 176.094 -0.006 0.000 1.126 63 V CA 1.058 63.357 62.300 -0.002 0.000 1.141 63 V CB 0.274 32.095 31.823 -0.003 0.000 0.743 63 V HN 0.155 8.347 8.190 0.004 0.000 0.492 64 K N -0.364 120.032 120.400 -0.007 0.000 2.167 64 K HA 0.037 4.351 4.320 -0.010 0.000 0.214 64 K C -0.603 175.992 176.600 -0.008 0.000 1.024 64 K CA 0.473 56.754 56.287 -0.010 0.000 0.951 64 K CB 1.064 33.554 32.500 -0.017 0.000 0.907 64 K HN -0.551 7.639 8.250 -0.006 0.057 0.459 65 A N -2.629 120.186 122.820 -0.007 0.000 2.564 65 A HA 0.260 4.579 4.320 -0.002 0.000 0.288 65 A C -2.553 175.032 177.584 0.001 0.000 1.164 65 A CA -0.855 51.180 52.037 -0.003 0.000 0.712 65 A CB 2.135 21.134 19.000 -0.002 0.000 1.303 65 A HN -0.491 7.654 8.150 -0.009 0.000 0.418 66 A N -0.763 122.060 122.820 0.004 0.000 2.288 66 A HA 0.693 5.123 4.320 0.004 -0.107 0.328 66 A C -0.818 176.770 177.584 0.007 0.000 1.123 66 A CA -1.618 50.421 52.037 0.004 0.000 0.861 66 A CB 2.125 21.125 19.000 0.001 0.000 1.272 66 A HN 0.287 8.440 8.150 0.005 0.000 0.490 67 S N -0.799 114.899 115.700 -0.004 0.000 2.562 67 S HA 0.264 4.752 4.470 0.030 0.000 0.274 67 S C -1.594 172.975 174.600 -0.052 0.000 1.160 67 S CA 0.058 58.262 58.200 0.007 0.000 0.933 67 S CB 1.424 64.645 63.200 0.035 0.000 1.100 67 S HN 0.192 8.492 8.310 -0.018 0.000 0.468 68 E N 6.199 126.364 120.200 -0.058 0.000 2.366 68 E HA -0.047 4.129 4.350 -0.291 0.000 0.266 68 E C -0.905 175.483 176.600 -0.354 0.000 1.051 68 E CA 0.176 56.430 56.400 -0.243 0.000 0.884 68 E CB 1.094 30.658 29.700 -0.226 0.000 1.006 68 E HN 0.236 8.608 8.360 0.019 0.000 0.417 69 L N 2.502 123.333 121.223 -0.654 0.000 2.329 69 L HA 0.392 4.610 4.340 -0.203 0.000 0.279 69 L C -1.455 174.938 176.870 -0.795 0.000 1.014 69 L CA -0.843 53.642 54.840 -0.591 0.000 0.814 69 L CB 1.950 43.561 42.059 -0.746 0.000 1.257 69 L HN -0.076 7.713 8.230 -0.735 0.000 0.424 70 Y N -0.704 119.663 120.300 0.113 0.000 2.499 70 Y HA 0.337 5.198 4.550 0.229 -0.174 0.347 70 Y C -0.202 175.916 175.900 0.364 0.000 0.987 70 Y CA -1.724 56.514 58.100 0.230 0.000 1.044 70 Y CB 3.556 42.077 38.460 0.100 0.000 1.245 70 Y HN 0.019 8.465 8.280 0.276 0.000 0.461 71 S N 2.124 118.095 115.700 0.452 0.000 2.564 71 S HA 0.232 4.688 4.470 -0.023 0.000 0.278 71 S C -0.440 174.211 174.600 0.085 0.000 1.333 71 S CA -2.094 56.183 58.200 0.128 0.000 1.048 71 S CB 1.839 65.059 63.200 0.034 0.000 0.900 71 S HN 0.044 8.646 8.310 0.488 0.000 0.505 72 P HA 0.061 4.490 4.420 0.015 0.000 0.215 72 P C -0.942 176.352 177.300 -0.010 0.000 1.157 72 P CA 1.781 64.875 63.100 -0.010 0.000 0.859 72 P CB 0.448 32.114 31.700 -0.057 0.000 0.786 73 L N -4.237 116.970 121.223 -0.026 0.000 2.341 73 L HA 0.235 4.570 4.340 -0.007 0.000 0.254 73 L C -1.266 175.593 176.870 -0.019 0.000 1.040 73 L CA -1.764 53.065 54.840 -0.019 0.000 0.837 73 L CB 3.379 45.422 42.059 -0.026 0.000 1.425 73 L HN -0.805 7.396 8.230 -0.049 0.000 0.414 74 S N 0.005 115.699 115.700 -0.010 0.000 2.499 74 S HA -0.049 4.517 4.470 -0.004 -0.099 0.275 74 S C -0.316 174.274 174.600 -0.017 0.000 1.257 74 S CA 0.636 58.832 58.200 -0.007 0.000 1.050 74 S CB 0.241 63.441 63.200 0.001 0.000 0.937 74 S HN 0.314 8.620 8.310 -0.008 0.000 0.490 75 G N 3.994 112.781 108.800 -0.022 0.000 2.578 75 G HA2 0.336 4.284 3.960 -0.019 0.000 0.302 75 G HA3 0.336 4.275 3.960 -0.034 0.000 0.302 75 G C -3.472 171.413 174.900 -0.024 0.000 1.243 75 G CA 0.424 45.509 45.100 -0.026 0.000 0.843 75 G HN -0.358 7.921 8.290 -0.019 0.000 0.486 76 E N 0.424 120.608 120.200 -0.027 0.000 2.241 76 E HA 0.589 5.105 4.350 -0.018 -0.176 0.263 76 E C -0.218 176.366 176.600 -0.026 0.000 0.882 76 E CA -1.969 54.419 56.400 -0.021 0.000 0.769 76 E CB 3.482 33.174 29.700 -0.013 0.000 1.185 76 E HN -0.226 8.116 8.360 -0.030 0.000 0.415 77 V N 7.928 127.826 119.914 -0.026 0.000 2.475 77 V HA -0.289 3.924 4.120 -0.036 -0.114 0.292 77 V C 0.627 176.721 176.094 0.000 0.000 1.003 77 V CA 1.759 64.046 62.300 -0.021 0.000 1.120 77 V CB -0.972 30.840 31.823 -0.018 0.000 0.937 77 V HN 0.016 8.192 8.190 -0.023 0.000 0.476 78 T N 5.839 120.395 114.554 0.004 0.000 3.009 78 T HA -0.043 4.310 4.350 0.004 0.000 0.258 78 T C 0.587 175.310 174.700 0.039 0.000 1.063 78 T CA 1.130 63.235 62.100 0.008 0.000 1.139 78 T CB 0.682 69.542 68.868 -0.014 0.000 0.890 78 T HN 0.886 9.021 8.240 -0.002 0.104 0.471 79 E N -0.340 119.913 120.200 0.087 0.000 2.429 79 E HA 0.223 4.649 4.350 0.127 0.000 0.280 79 E C -2.461 174.321 176.600 0.303 0.000 1.068 79 E CA -1.352 55.153 56.400 0.174 0.000 0.837 79 E CB 3.493 33.300 29.700 0.178 0.000 1.357 79 E HN -0.528 7.884 8.360 0.087 0.000 0.455 80 V N -2.756 117.336 119.914 0.298 0.000 3.007 80 V HA 0.300 4.461 4.120 0.068 0.000 0.311 80 V C -2.353 173.594 176.094 -0.244 0.000 1.120 80 V CA -2.865 59.469 62.300 0.056 0.000 0.980 80 V CB 3.385 35.189 31.823 -0.032 0.000 1.033 80 V HN 0.046 8.396 8.190 0.266 0.000 0.429 81 N N 3.662 121.775 118.700 -0.979 0.000 2.429 81 N HA -0.192 3.789 4.740 -1.265 0.000 0.271 81 N C 0.100 175.383 175.510 -0.379 0.000 1.272 81 N CA 0.842 53.246 53.050 -1.076 0.000 0.921 81 N CB -0.121 37.653 38.487 -1.189 0.000 1.128 81 N HN -0.207 7.609 8.380 -0.941 0.000 0.481 82 E N 4.869 124.979 120.200 -0.150 0.000 2.447 82 E HA 0.004 4.307 4.350 -0.078 0.000 0.195 82 E C 0.015 176.581 176.600 -0.057 0.000 1.028 82 E CA 1.365 57.730 56.400 -0.059 0.000 0.876 82 E CB 0.032 29.747 29.700 0.025 0.000 0.885 82 E HN 0.327 8.659 8.360 -0.046 0.000 0.500 83 A N -0.812 121.966 122.820 -0.070 0.000 1.872 83 A HA -0.153 4.160 4.320 -0.012 0.000 0.214 83 A C 0.932 178.473 177.584 -0.071 0.000 1.187 83 A CA 2.813 54.824 52.037 -0.042 0.000 0.614 83 A CB -0.012 18.981 19.000 -0.011 0.000 0.826 83 A HN -0.412 7.845 8.150 -0.102 -0.167 0.442 84 L N -2.425 118.720 121.223 -0.131 0.000 2.265 84 L HA -0.291 4.139 4.340 -0.088 -0.143 0.215 84 L C 2.505 179.313 176.870 -0.102 0.000 1.117 84 L CA 1.983 56.749 54.840 -0.123 0.000 0.782 84 L CB -0.718 41.235 42.059 -0.177 0.000 0.914 84 L HN -0.586 7.706 8.230 -0.195 -0.178 0.441 85 A N -3.318 119.443 122.820 -0.098 0.000 1.978 85 A HA -0.238 4.028 4.320 -0.091 0.000 0.220 85 A C 0.695 178.257 177.584 -0.037 0.000 1.170 85 A CA 2.351 54.345 52.037 -0.072 0.000 0.636 85 A CB -0.345 18.620 19.000 -0.058 0.000 0.810 85 A HN 0.088 8.018 8.150 -0.109 0.155 0.448 86 E N -3.375 116.808 120.200 -0.029 0.000 2.256 86 E HA 0.005 4.353 4.350 -0.004 0.000 0.198 86 E C 0.425 177.020 176.600 -0.009 0.000 0.908 86 E CA 0.350 56.743 56.400 -0.011 0.000 0.915 86 E CB 1.862 31.559 29.700 -0.005 0.000 0.890 86 E HN -0.253 7.949 8.360 -0.037 0.136 0.484 87 N N -1.910 116.780 118.700 -0.016 0.000 2.762 87 N HA 0.424 5.161 4.740 -0.005 0.000 0.252 87 N C -1.683 173.813 175.510 -0.023 0.000 1.269 87 N CA -2.157 50.886 53.050 -0.012 0.000 0.799 87 N CB 0.829 39.313 38.487 -0.003 0.000 1.173 87 N HN -0.155 8.211 8.380 -0.024 0.000 0.516 88 P HA -0.037 4.343 4.420 -0.066 0.000 0.239 88 P C 0.585 177.871 177.300 -0.023 0.000 1.184 88 P CA 1.277 64.350 63.100 -0.045 0.000 0.760 88 P CB -0.170 31.497 31.700 -0.054 0.000 0.884 89 G N -0.617 108.178 108.800 -0.010 0.000 2.484 89 G HA2 -0.192 3.827 3.960 0.000 0.000 0.218 89 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 89 G C 0.941 175.843 174.900 0.003 0.000 1.130 89 G CA 0.750 45.849 45.100 -0.001 0.000 0.784 89 G HN 0.129 8.318 8.290 -0.009 0.095 0.543 90 L N 1.434 122.658 121.223 0.002 0.000 2.021 90 L HA -0.506 3.842 4.340 0.014 0.000 0.215 90 L C 1.617 178.501 176.870 0.023 0.000 1.074 90 L CA 2.815 57.662 54.840 0.013 0.000 0.760 90 L CB -0.512 41.556 42.059 0.015 0.000 0.889 90 L HN -0.618 7.572 8.230 -0.005 0.036 0.433 91 V N -1.737 118.191 119.914 0.024 0.000 2.418 91 V HA -0.529 3.788 4.120 0.081 -0.148 0.258 91 V C 2.133 178.254 176.094 0.045 0.000 1.088 91 V CA 2.693 65.024 62.300 0.051 0.000 1.091 91 V CB -0.890 30.960 31.823 0.045 0.000 0.669 91 V HN -0.372 7.819 8.190 0.007 0.003 0.461 92 N N -1.442 117.273 118.700 0.024 0.000 2.081 92 N HA -0.265 4.662 4.740 0.017 -0.177 0.191 92 N C 1.592 177.105 175.510 0.005 0.000 1.053 92 N CA 2.403 55.461 53.050 0.014 0.000 0.846 92 N CB -0.083 38.408 38.487 0.007 0.000 1.032 92 N HN -0.113 8.113 8.380 0.018 0.164 0.431 93 K N -0.831 119.571 120.400 0.004 0.000 2.063 93 K HA -0.191 4.125 4.320 -0.008 0.000 0.208 93 K C 0.515 177.107 176.600 -0.013 0.000 1.048 93 K CA 1.758 58.043 56.287 -0.003 0.000 0.928 93 K CB 0.444 32.946 32.500 0.003 0.000 0.713 93 K HN -0.209 8.045 8.250 0.008 0.000 0.442 94 S N -1.973 113.729 115.700 0.002 0.000 2.552 94 S HA 0.172 4.613 4.470 -0.050 0.000 0.314 94 S C -0.978 173.634 174.600 0.021 0.000 1.099 94 S CA -1.116 57.082 58.200 -0.003 0.000 1.070 94 S CB 1.481 64.704 63.200 0.039 0.000 0.998 94 S HN 0.197 8.410 8.310 0.017 0.107 0.474 95 C N 4.495 123.747 119.300 -0.079 0.000 2.564 95 C HA 0.011 4.680 4.460 0.154 -0.117 0.281 95 C C -0.014 175.188 174.990 0.353 0.000 1.314 95 C CA 0.529 59.555 59.018 0.014 0.000 1.706 95 C CB 1.343 28.886 27.740 -0.328 0.000 2.109 95 C HN 0.650 8.756 8.230 -0.208 0.000 0.502 96 Y N -3.698 116.695 120.300 0.155 0.000 2.559 96 Y HA 0.084 4.916 4.550 0.470 0.000 0.279 96 Y C 1.074 177.063 175.900 0.149 0.000 1.117 96 Y CA -1.257 56.919 58.100 0.127 0.000 1.263 96 Y CB -0.358 37.877 38.460 -0.376 0.000 1.230 96 Y HN -0.536 7.471 8.280 -0.454 0.000 0.528 97 E N -0.813 119.485 120.200 0.163 0.000 2.063 97 E HA -0.375 4.031 4.350 0.093 0.000 0.221 97 E C 0.465 177.199 176.600 0.223 0.000 1.052 97 E CA 2.631 59.107 56.400 0.127 0.000 0.891 97 E CB -0.106 29.630 29.700 0.059 0.000 0.792 97 E HN 0.357 8.738 8.360 0.035 0.000 0.482 98 D N -4.287 116.271 120.400 0.262 0.000 2.489 98 D HA 0.075 5.037 4.640 0.536 0.000 0.231 98 D C 0.606 177.129 176.300 0.372 0.000 1.114 98 D CA 0.689 54.915 54.000 0.376 0.000 0.842 98 D CB 1.108 42.039 40.800 0.219 0.000 1.133 98 D HN -0.041 8.446 8.370 0.195 0.000 0.506 99 G N 0.428 109.395 108.800 0.279 0.000 3.392 99 G HA2 -0.037 3.956 3.960 0.054 0.000 0.247 99 G HA3 -0.037 4.207 3.960 0.190 -0.169 0.247 99 G C -0.560 174.524 174.900 0.306 0.000 1.161 99 G CA -0.862 44.355 45.100 0.194 0.000 1.739 99 G HN 0.028 8.473 8.290 0.257 0.000 0.619 100 W N 0.798 122.226 121.300 0.214 0.000 2.387 100 W HA 0.135 4.988 4.660 0.321 0.000 0.310 100 W C -1.139 175.418 176.519 0.065 0.000 1.181 100 W CA -2.573 54.899 57.345 0.211 0.000 1.333 100 W CB -1.157 28.434 29.460 0.217 0.000 1.286 100 W HN -0.265 7.984 8.180 0.300 0.112 0.455 101 L N 3.302 124.525 121.223 -0.000 0.000 1.965 101 L HA -0.432 3.809 4.340 -0.164 0.000 0.226 101 L C -0.061 176.702 176.870 -0.178 0.000 1.083 101 L CA 3.085 57.854 54.840 -0.117 0.000 0.790 101 L CB 0.157 42.189 42.059 -0.046 0.000 0.898 101 L HN 0.251 8.515 8.230 0.055 0.000 0.439 102 I N -12.565 108.013 120.570 0.013 0.000 3.263 102 I HA 0.313 4.608 4.170 0.208 0.000 0.314 102 I C -2.330 173.985 176.117 0.329 0.000 1.269 102 I CA -1.668 59.724 61.300 0.153 0.000 0.942 102 I CB 3.859 41.791 38.000 -0.114 0.000 1.305 102 I HN -0.792 7.410 8.210 -0.012 0.000 0.474 103 K N 0.380 120.956 120.400 0.293 0.000 2.507 103 K HA 0.375 4.712 4.320 0.028 0.000 0.252 103 K C -1.543 175.056 176.600 -0.003 0.000 0.943 103 K CA -0.621 55.711 56.287 0.076 0.000 0.808 103 K CB 3.098 35.554 32.500 -0.074 0.000 1.142 103 K HN 0.043 8.488 8.250 0.325 0.000 0.426 104 M N 2.655 122.225 119.600 -0.050 0.000 2.667 104 M HA 0.688 5.252 4.480 -0.041 -0.109 0.286 104 M C -1.981 174.286 176.300 -0.054 0.000 1.270 104 M CA -1.316 53.950 55.300 -0.057 0.000 0.826 104 M CB 4.842 37.392 32.600 -0.084 0.000 1.743 104 M HN 0.868 9.122 8.290 -0.061 0.000 0.460 105 T N -2.840 111.687 114.554 -0.045 0.000 2.824 105 T HA 0.255 4.580 4.350 -0.042 0.000 0.277 105 T C -0.150 174.527 174.700 -0.039 0.000 0.975 105 T CA -0.975 61.101 62.100 -0.040 0.000 0.966 105 T CB 1.494 70.343 68.868 -0.031 0.000 1.054 105 T HN -0.184 8.032 8.240 -0.041 0.000 0.533 106 L N 0.430 121.633 121.223 -0.034 0.000 2.295 106 L HA 0.209 4.530 4.340 -0.033 0.000 0.281 106 L C -0.225 176.630 176.870 -0.024 0.000 1.018 106 L CA -0.405 54.417 54.840 -0.030 0.000 0.841 106 L CB 0.457 42.498 42.059 -0.030 0.000 1.218 106 L HN -0.104 8.107 8.230 -0.032 0.000 0.424 107 S N 3.764 119.452 115.700 -0.021 0.000 2.371 107 S HA 0.019 4.479 4.470 -0.016 0.000 0.221 107 S C -0.028 174.564 174.600 -0.014 0.000 1.036 107 S CA 2.102 60.292 58.200 -0.016 0.000 0.965 107 S CB 1.095 64.287 63.200 -0.014 0.000 0.845 107 S HN 0.403 8.699 8.310 -0.023 0.000 0.475 108 D N 0.401 120.793 120.400 -0.014 0.000 2.400 108 D HA 0.485 5.118 4.640 -0.011 0.000 0.272 108 D C -1.676 174.617 176.300 -0.013 0.000 1.220 108 D CA -1.805 52.188 54.000 -0.011 0.000 0.897 108 D CB 1.140 41.935 40.800 -0.008 0.000 1.134 108 D HN -0.025 8.335 8.370 -0.016 0.000 0.507 109 P HA 0.039 4.448 4.420 -0.018 0.000 0.239 109 P C 0.111 177.404 177.300 -0.012 0.000 1.184 109 P CA 0.710 63.801 63.100 -0.016 0.000 0.760 109 P CB 0.042 31.731 31.700 -0.017 0.000 0.884 110 S N -2.629 113.065 115.700 -0.009 0.000 2.447 110 S HA -0.158 4.309 4.470 -0.006 0.000 0.233 110 S C 2.274 176.871 174.600 -0.005 0.000 1.006 110 S CA 2.270 60.466 58.200 -0.006 0.000 0.957 110 S CB -0.291 62.906 63.200 -0.005 0.000 0.773 110 S HN -0.125 8.074 8.310 -0.009 0.105 0.507 111 E N 1.771 121.967 120.200 -0.006 0.000 2.152 111 E HA -0.176 4.172 4.350 -0.004 0.000 0.192 111 E C 2.200 178.797 176.600 -0.005 0.000 0.983 111 E CA 2.311 58.708 56.400 -0.005 0.000 0.818 111 E CB -0.175 29.521 29.700 -0.006 0.000 0.758 111 E HN -0.645 7.678 8.360 -0.008 0.033 0.467 112 L N -2.130 119.089 121.223 -0.007 0.000 2.263 112 L HA -0.306 4.030 4.340 -0.007 0.000 0.216 112 L C 1.532 178.403 176.870 0.001 0.000 1.111 112 L CA 2.563 57.399 54.840 -0.007 0.000 0.773 112 L CB -0.636 41.415 42.059 -0.014 0.000 0.906 112 L HN -0.608 7.493 8.230 -0.010 0.123 0.439 113 D N -1.809 118.592 120.400 0.002 0.000 2.178 113 D HA -0.186 4.459 4.640 0.009 0.000 0.202 113 D C 0.995 177.300 176.300 0.010 0.000 0.974 113 D CA 2.555 56.559 54.000 0.006 0.000 0.841 113 D CB 0.296 41.099 40.800 0.004 0.000 0.953 113 D HN -0.542 7.774 8.370 -0.001 0.053 0.478 114 E N -1.688 118.516 120.200 0.006 0.000 2.358 114 E HA -0.158 4.197 4.350 0.008 0.000 0.195 114 E C 0.423 177.028 176.600 0.009 0.000 1.010 114 E CA 0.805 57.209 56.400 0.006 0.000 0.856 114 E CB -0.284 29.417 29.700 0.002 0.000 0.795 114 E HN -0.123 8.101 8.360 0.003 0.138 0.504 115 L N -2.206 119.024 121.223 0.011 0.000 2.470 115 L HA 0.005 4.349 4.340 0.006 0.000 0.243 115 L C -0.017 176.875 176.870 0.037 0.000 1.227 115 L CA -0.555 54.296 54.840 0.018 0.000 0.824 115 L CB 0.797 42.869 42.059 0.021 0.000 1.175 115 L HN -0.974 7.094 8.230 0.009 0.167 0.503 116 M N -0.903 118.733 119.600 0.059 0.000 2.205 116 M HA 0.192 4.715 4.480 0.072 0.000 0.344 116 M C -0.773 175.635 176.300 0.179 0.000 1.085 116 M CA -0.917 54.437 55.300 0.091 0.000 1.001 116 M CB 1.442 34.074 32.600 0.053 0.000 1.626 116 M HN -0.177 8.148 8.290 0.057 0.000 0.442 117 S N 2.894 118.688 115.700 0.157 0.000 2.617 117 S HA 0.072 4.676 4.470 0.223 0.000 0.269 117 S C 1.173 175.921 174.600 0.247 0.000 1.292 117 S CA 0.098 58.414 58.200 0.193 0.000 1.010 117 S CB 1.419 64.687 63.200 0.113 0.000 0.944 117 S HN 0.385 8.763 8.310 0.113 0.000 0.536 118 E N 3.351 123.727 120.200 0.292 0.000 2.164 118 E HA -0.507 3.801 4.350 -0.070 0.000 0.206 118 E C 1.641 178.303 176.600 0.104 0.000 1.032 118 E CA 3.302 59.788 56.400 0.144 0.000 0.832 118 E CB -0.204 29.586 29.700 0.149 0.000 0.742 118 E HN 0.088 8.632 8.360 0.307 0.000 0.460 119 E N -1.177 119.087 120.200 0.107 0.000 2.005 119 E HA -0.280 4.115 4.350 0.076 0.000 0.198 119 E C 2.511 179.172 176.600 0.101 0.000 1.010 119 E CA 3.000 59.452 56.400 0.088 0.000 0.825 119 E CB -0.441 29.298 29.700 0.066 0.000 0.769 119 E HN 0.061 8.476 8.360 0.109 0.010 0.456 120 A N -0.864 122.018 122.820 0.102 0.000 1.892 120 A HA -0.287 4.073 4.320 0.068 0.000 0.218 120 A C 1.446 179.094 177.584 0.107 0.000 1.188 120 A CA 2.892 54.984 52.037 0.091 0.000 0.631 120 A CB -1.053 17.997 19.000 0.083 0.000 0.822 120 A HN 0.003 8.213 8.150 0.101 0.000 0.447 121 Y N -1.213 119.071 120.300 -0.027 0.000 2.271 121 Y HA -0.522 3.979 4.550 -0.081 0.000 0.284 121 Y C 1.625 177.491 175.900 -0.058 0.000 1.189 121 Y CA 2.988 61.029 58.100 -0.098 0.000 1.229 121 Y CB -0.464 37.806 38.460 -0.318 0.000 0.973 121 Y HN 0.380 8.689 8.280 0.225 0.106 0.537 122 E N -2.013 118.245 120.200 0.096 0.000 2.047 122 E HA -0.413 3.909 4.350 -0.047 0.000 0.191 122 E C 2.283 178.835 176.600 -0.080 0.000 0.987 122 E CA 3.018 59.420 56.400 0.003 0.000 0.799 122 E CB -0.393 29.351 29.700 0.072 0.000 0.752 122 E HN -0.112 8.193 8.360 0.180 0.163 0.449 123 K N -1.781 118.604 120.400 -0.025 0.000 2.283 123 K HA -0.189 4.104 4.320 -0.045 0.000 0.202 123 K C 2.392 178.961 176.600 -0.051 0.000 1.048 123 K CA 2.242 58.512 56.287 -0.030 0.000 0.948 123 K CB -0.398 32.105 32.500 0.004 0.000 0.742 123 K HN 0.096 8.262 8.250 0.015 0.093 0.458 124 Y N -0.695 119.478 120.300 -0.210 0.000 2.476 124 Y HA -0.156 4.295 4.550 -0.166 0.000 0.283 124 Y C -0.094 175.598 175.900 -0.346 0.000 1.109 124 Y CA 2.674 60.630 58.100 -0.240 0.000 1.246 124 Y CB 0.697 39.020 38.460 -0.228 0.000 1.068 124 Y HN -0.591 7.535 8.280 0.002 0.155 0.552 125 V N -3.270 116.455 119.914 -0.316 0.000 2.878 125 V HA -0.241 3.581 4.120 -0.497 0.000 0.250 125 V C 0.776 176.651 176.094 -0.365 0.000 1.075 125 V CA 1.563 63.562 62.300 -0.502 0.000 1.096 125 V CB 0.324 31.651 31.823 -0.827 0.000 0.724 125 V HN -0.405 7.480 8.190 -0.333 0.105 0.467 126 K N -1.696 118.558 120.400 -0.243 0.000 2.116 126 K HA -0.199 4.041 4.320 -0.134 0.000 0.203 126 K C 1.685 178.200 176.600 -0.141 0.000 1.052 126 K CA 2.929 59.125 56.287 -0.151 0.000 0.952 126 K CB -0.159 32.284 32.500 -0.095 0.000 0.729 126 K HN -0.016 8.098 8.250 -0.228 0.000 0.446 127 S N 1.307 116.902 115.700 -0.176 0.000 2.474 127 S HA -0.216 4.187 4.470 -0.113 0.000 0.235 127 S C 1.267 175.765 174.600 -0.169 0.000 0.997 127 S CA 2.683 60.786 58.200 -0.162 0.000 0.949 127 S CB -0.766 62.322 63.200 -0.187 0.000 0.766 127 S HN -0.563 7.627 8.310 -0.201 0.000 0.517 128 I N 0.130 120.578 120.570 -0.204 0.000 2.236 128 I HA -0.317 3.756 4.170 -0.163 0.000 0.249 128 I C 1.471 177.554 176.117 -0.057 0.000 1.102 128 I CA 2.409 63.627 61.300 -0.138 0.000 1.365 128 I CB -0.760 37.177 38.000 -0.104 0.000 1.051 128 I HN -0.119 7.773 8.210 -0.250 0.167 0.420 129 E N -2.484 117.686 120.200 -0.050 0.000 2.372 129 E HA 0.030 4.375 4.350 -0.009 0.000 0.201 129 E C 0.530 177.112 176.600 -0.031 0.000 0.938 129 E CA -0.147 56.241 56.400 -0.021 0.000 0.944 129 E CB 1.097 30.795 29.700 -0.003 0.000 0.937 129 E HN -0.473 7.825 8.360 -0.071 0.020 0.495 130 E N 0.000 120.172 120.200 -0.047 0.000 2.725 130 E HA 0.000 4.331 4.350 -0.031 0.000 0.291 130 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 130 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 130 E HN 0.000 8.246 8.360 -0.063 0.076 0.440