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 2k3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKKVAAQIK LQLPAGKATP APPVGPALGQ HGVNIMEFCK RFNAETADKA DATA SEQUENCE GMILPVVITV YEDKSFTFII KTPPASFLLK KAAGIEKGSS EPKRKIVGKV DATA SEQUENCE TRKQIEEIAK TKMPDLNANS LEAAMKIIEG TAKSMGIEVV D 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 4.467 4.480 -0.021 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 4.166 126.960 122.820 -0.043 0.000 2.540 2 A HA -0.036 4.262 4.320 -0.037 0.000 0.264 2 A C -0.709 176.825 177.584 -0.083 0.000 1.080 2 A CA 0.851 52.850 52.037 -0.062 0.000 0.776 2 A CB 0.097 19.043 19.000 -0.090 0.000 1.011 2 A HN 0.230 8.353 8.150 -0.046 0.000 0.514 3 K N 3.429 123.818 120.400 -0.018 0.000 2.426 3 K HA 0.110 4.433 4.320 0.004 0.000 0.254 3 K C -1.265 175.404 176.600 0.114 0.000 0.936 3 K CA -0.657 55.667 56.287 0.061 0.000 0.801 3 K CB 1.637 34.212 32.500 0.125 0.000 1.139 3 K HN -0.026 8.224 8.250 0.000 0.000 0.424 4 K N 4.099 124.643 120.400 0.239 0.000 2.842 4 K HA 0.255 4.670 4.320 0.159 0.000 0.176 4 K C -1.699 175.136 176.600 0.392 0.000 1.080 4 K CA -0.970 55.467 56.287 0.249 0.000 0.954 4 K CB 0.207 32.799 32.500 0.154 0.000 1.203 4 K HN 0.348 8.769 8.250 0.285 0.000 0.611 5 V N 1.488 121.556 119.914 0.257 0.000 2.479 5 V HA -0.184 3.951 4.120 -0.169 -0.116 0.281 5 V C 0.019 176.115 176.094 0.003 0.000 1.031 5 V CA 1.356 63.673 62.300 0.029 0.000 1.038 5 V CB -0.011 31.797 31.823 -0.026 0.000 0.981 5 V HN 0.032 8.347 8.190 0.208 0.000 0.478 6 A N 9.064 131.858 122.820 -0.045 0.000 2.014 6 A HA 0.077 4.405 4.320 0.013 0.000 0.210 6 A C -0.919 176.630 177.584 -0.059 0.000 1.188 6 A CA 0.637 52.664 52.037 -0.015 0.000 0.731 6 A CB 1.357 20.367 19.000 0.017 0.000 0.858 6 A HN 1.171 9.120 8.150 -0.124 0.127 0.464 7 A N -3.013 119.721 122.820 -0.144 0.000 2.573 7 A HA 0.250 4.473 4.320 -0.161 0.000 0.310 7 A C -2.987 174.450 177.584 -0.245 0.000 1.142 7 A CA -0.004 51.903 52.037 -0.217 0.000 0.620 7 A CB 1.430 20.194 19.000 -0.393 0.000 1.382 7 A HN -0.348 7.694 8.150 -0.180 0.000 0.545 8 Q N -2.468 117.163 119.800 -0.282 0.000 2.315 8 Q HA 0.476 4.927 4.340 -0.182 -0.220 0.273 8 Q C -1.240 174.617 176.000 -0.239 0.000 1.053 8 Q CA -1.004 54.673 55.803 -0.209 0.000 0.817 8 Q CB 3.802 32.458 28.738 -0.137 0.000 1.326 8 Q HN 0.091 8.153 8.270 -0.347 0.000 0.423 9 I N 2.377 122.836 120.570 -0.185 0.000 2.621 9 I HA 0.245 4.302 4.170 -0.188 0.000 0.276 9 I C -0.767 175.255 176.117 -0.159 0.000 1.118 9 I CA -2.007 59.179 61.300 -0.189 0.000 1.159 9 I CB -1.030 36.840 38.000 -0.217 0.000 1.357 9 I HN 0.752 8.731 8.210 -0.142 0.146 0.513 10 K N 5.944 126.276 120.400 -0.113 0.000 2.298 10 K HA 0.014 4.401 4.320 -0.072 -0.111 0.280 10 K C -1.038 175.499 176.600 -0.104 0.000 1.032 10 K CA 0.167 56.403 56.287 -0.084 0.000 0.958 10 K CB 0.709 33.180 32.500 -0.049 0.000 0.978 10 K HN 0.092 8.280 8.250 -0.104 0.000 0.472 11 L N 3.341 124.500 121.223 -0.107 0.000 2.526 11 L HA 0.246 4.521 4.340 -0.107 0.000 0.263 11 L C -2.198 174.619 176.870 -0.089 0.000 0.943 11 L CA -0.426 54.335 54.840 -0.131 0.000 0.859 11 L CB 4.506 46.418 42.059 -0.245 0.000 1.313 11 L HN 0.325 8.400 8.230 -0.075 0.110 0.406 12 Q N 3.466 123.234 119.800 -0.053 0.000 2.377 12 Q HA 0.681 5.303 4.340 0.025 -0.266 0.249 12 Q C -1.251 174.736 176.000 -0.021 0.000 1.005 12 Q CA -0.876 54.925 55.803 -0.003 0.000 0.912 12 Q CB 0.362 29.116 28.738 0.027 0.000 1.223 12 Q HN 0.206 8.445 8.270 -0.053 0.000 0.459 13 L N 4.114 125.324 121.223 -0.022 0.000 2.408 13 L HA 0.563 4.873 4.340 -0.050 0.000 0.268 13 L C -2.486 174.498 176.870 0.190 0.000 0.986 13 L CA -3.345 51.447 54.840 -0.080 0.000 0.820 13 L CB 3.489 45.201 42.059 -0.577 0.000 1.303 13 L HN 0.713 8.867 8.230 0.051 0.107 0.411 14 P HA -0.064 4.566 4.420 0.205 -0.087 0.262 14 P C -0.717 176.817 177.300 0.391 0.000 1.199 14 P CA -0.254 62.986 63.100 0.232 0.000 0.763 14 P CB -0.466 31.315 31.700 0.135 0.000 0.790 15 A N 6.023 129.041 122.820 0.330 0.000 2.524 15 A HA -0.306 4.074 4.320 0.100 0.000 0.250 15 A C 0.844 178.491 177.584 0.105 0.000 1.078 15 A CA 0.235 52.375 52.037 0.172 0.000 0.761 15 A CB -0.051 19.018 19.000 0.115 0.000 1.012 15 A HN 0.931 9.114 8.150 0.274 0.132 0.500 16 G N 2.638 111.476 108.800 0.063 0.000 2.189 16 G HA2 -0.405 3.571 3.960 0.026 0.000 0.267 16 G HA3 -0.405 3.574 3.960 0.033 0.000 0.267 16 G C -0.458 174.492 174.900 0.084 0.000 0.975 16 G CA 1.320 46.450 45.100 0.051 0.000 0.644 16 G HN 0.605 8.894 8.290 -0.001 0.000 0.537 17 K N -1.730 118.754 120.400 0.140 0.000 2.788 17 K HA 0.146 4.516 4.320 0.082 0.000 0.190 17 K C -1.687 174.986 176.600 0.122 0.000 1.143 17 K CA -1.039 55.314 56.287 0.110 0.000 1.099 17 K CB 1.362 33.914 32.500 0.086 0.000 0.767 17 K HN 0.126 8.346 8.250 0.213 0.158 0.466 18 A N -0.146 122.772 122.820 0.164 0.000 2.351 18 A HA 0.081 4.429 4.320 0.047 0.000 0.257 18 A C -1.178 176.452 177.584 0.076 0.000 1.087 18 A CA 0.167 52.258 52.037 0.090 0.000 0.798 18 A CB 1.218 20.238 19.000 0.032 0.000 1.033 18 A HN -0.439 7.847 8.150 0.227 0.000 0.488 19 T N -0.263 114.328 114.554 0.062 0.000 3.168 19 T HA 0.145 4.542 4.350 0.079 0.000 0.373 19 T C -1.715 173.010 174.700 0.041 0.000 1.681 19 T CA -2.245 59.891 62.100 0.060 0.000 1.135 19 T CB 1.777 70.673 68.868 0.046 0.000 1.477 19 T HN -0.257 8.009 8.240 0.043 0.000 0.480 20 P HA -0.174 4.371 4.420 0.013 -0.118 0.279 20 P C -1.018 176.286 177.300 0.006 0.000 1.334 20 P CA 0.497 63.610 63.100 0.022 0.000 0.744 20 P CB -1.571 30.146 31.700 0.027 0.000 1.173 21 A N 0.408 123.231 122.820 0.006 0.000 2.433 21 A HA -0.026 4.294 4.320 0.000 0.000 0.250 21 A C -0.918 176.659 177.584 -0.012 0.000 1.113 21 A CA -1.014 51.022 52.037 -0.001 0.000 0.794 21 A CB -1.009 17.992 19.000 0.001 0.000 1.067 21 A HN -0.030 7.969 8.150 0.012 0.158 0.510 22 P HA -0.239 4.169 4.420 -0.020 0.000 0.220 22 P C -0.931 176.351 177.300 -0.030 0.000 1.155 22 P CA 3.709 66.798 63.100 -0.020 0.000 0.880 22 P CB -2.033 29.657 31.700 -0.016 0.000 0.790 23 P HA -0.302 4.085 4.420 -0.055 0.000 0.210 23 P C 1.525 178.779 177.300 -0.077 0.000 1.151 23 P CA 2.808 65.876 63.100 -0.054 0.000 0.949 23 P CB -0.304 31.366 31.700 -0.051 0.000 0.786 24 V N -2.912 116.959 119.914 -0.071 0.000 2.374 24 V HA -0.269 3.743 4.120 -0.181 0.000 0.241 24 V C 1.946 177.994 176.094 -0.078 0.000 1.034 24 V CA 2.968 65.206 62.300 -0.102 0.000 1.037 24 V CB -0.010 31.790 31.823 -0.039 0.000 0.682 24 V HN -0.463 7.700 8.190 -0.045 0.000 0.463 25 G N -0.470 108.308 108.800 -0.037 0.000 2.587 25 G HA2 -0.212 3.737 3.960 -0.018 0.000 0.217 25 G HA3 -0.212 3.737 3.960 -0.018 0.000 0.217 25 G C -1.709 173.168 174.900 -0.039 0.000 1.240 25 G CA 3.477 48.561 45.100 -0.027 0.000 0.794 25 G HN -0.432 7.745 8.290 -0.026 0.098 0.580 26 P HA -0.209 4.182 4.420 -0.048 0.000 0.215 26 P C 1.087 178.365 177.300 -0.037 0.000 1.153 26 P CA 2.338 65.413 63.100 -0.043 0.000 0.853 26 P CB -0.478 31.199 31.700 -0.037 0.000 0.788 27 A N -2.018 120.780 122.820 -0.038 0.000 1.836 27 A HA -0.346 3.992 4.320 0.029 0.000 0.215 27 A C 2.100 179.707 177.584 0.037 0.000 1.214 27 A CA 2.860 54.888 52.037 -0.015 0.000 0.636 27 A CB -0.639 18.305 19.000 -0.093 0.000 0.847 27 A HN -0.752 7.367 8.150 -0.052 0.000 0.451 28 L N -3.063 118.123 121.223 -0.061 0.000 2.027 28 L HA -0.329 3.998 4.340 -0.021 0.000 0.206 28 L C 2.729 179.585 176.870 -0.024 0.000 1.074 28 L CA 2.911 57.716 54.840 -0.058 0.000 0.745 28 L CB -0.164 41.803 42.059 -0.153 0.000 0.898 28 L HN 0.005 8.162 8.230 -0.122 0.000 0.433 29 G N -2.870 105.903 108.800 -0.044 0.000 2.422 29 G HA2 -0.385 3.711 3.960 -0.056 0.000 0.218 29 G HA3 -0.385 3.626 3.960 -0.044 -0.077 0.218 29 G C 1.550 176.414 174.900 -0.061 0.000 1.146 29 G CA 1.816 46.887 45.100 -0.049 0.000 0.769 29 G HN 0.139 8.399 8.290 -0.050 0.000 0.547 30 Q N 0.916 120.666 119.800 -0.083 0.000 2.226 30 Q HA -0.252 4.003 4.340 -0.142 0.000 0.204 30 Q C 0.761 176.606 176.000 -0.259 0.000 0.975 30 Q CA 2.259 57.956 55.803 -0.177 0.000 0.866 30 Q CB 0.146 28.746 28.738 -0.230 0.000 0.915 30 Q HN -0.493 7.740 8.270 -0.062 0.000 0.440 31 H N -3.572 115.455 119.070 -0.071 0.000 2.519 31 H HA 0.167 4.690 4.556 -0.055 0.000 0.289 31 H C -0.353 174.927 175.328 -0.080 0.000 1.040 31 H CA -0.332 55.674 56.048 -0.069 0.000 1.165 31 H CB 0.265 29.983 29.762 -0.072 0.000 1.462 31 H HN -0.572 7.553 8.280 0.027 0.172 0.555 32 G N -1.254 107.537 108.800 -0.015 0.000 2.176 32 G HA2 -0.371 3.596 3.960 -0.049 0.000 0.253 32 G HA3 -0.371 3.571 3.960 -0.030 0.000 0.253 32 G C -0.417 174.431 174.900 -0.087 0.000 0.979 32 G CA 0.289 45.363 45.100 -0.043 0.000 0.641 32 G HN -0.190 7.849 8.290 -0.038 0.228 0.530 33 V N -0.660 119.180 119.914 -0.124 0.000 2.732 33 V HA -0.122 3.806 4.120 -0.319 0.000 0.297 33 V C 0.129 176.085 176.094 -0.229 0.000 1.060 33 V CA -0.975 61.156 62.300 -0.281 0.000 1.038 33 V CB 0.277 31.856 31.823 -0.406 0.000 1.003 33 V HN -0.408 7.679 8.190 -0.074 0.059 0.481 34 N N 6.792 125.324 118.700 -0.281 0.000 2.406 34 N HA -0.112 4.593 4.740 -0.058 0.000 0.269 34 N C 0.652 176.167 175.510 0.009 0.000 1.210 34 N CA -0.025 52.961 53.050 -0.107 0.000 0.966 34 N CB -1.214 37.240 38.487 -0.055 0.000 1.293 34 N HN 0.464 8.590 8.380 -0.422 0.000 0.491 35 I N 4.255 124.854 120.570 0.047 0.000 2.264 35 I HA -0.464 3.830 4.170 0.207 0.000 0.248 35 I C 1.184 177.437 176.117 0.227 0.000 1.111 35 I CA 3.462 64.853 61.300 0.151 0.000 1.382 35 I CB -0.588 37.458 38.000 0.076 0.000 1.060 35 I HN -0.279 7.933 8.210 0.002 0.000 0.418 36 M N -2.293 117.394 119.600 0.146 0.000 2.156 36 M HA -0.149 4.411 4.480 0.133 0.000 0.264 36 M C 1.670 178.074 176.300 0.174 0.000 1.067 36 M CA 3.075 58.456 55.300 0.135 0.000 1.131 36 M CB -2.018 30.633 32.600 0.086 0.000 1.368 36 M HN -0.202 8.144 8.290 0.097 0.001 0.416 37 E N 0.553 120.878 120.200 0.208 0.000 2.049 37 E HA -0.362 4.118 4.350 0.217 0.000 0.198 37 E C 2.470 179.331 176.600 0.436 0.000 1.007 37 E CA 3.188 59.764 56.400 0.293 0.000 0.809 37 E CB -0.561 29.331 29.700 0.320 0.000 0.749 37 E HN -0.026 8.430 8.360 0.160 0.000 0.450 38 F N 1.624 121.882 119.950 0.514 0.000 2.043 38 F HA -0.448 4.327 4.527 0.413 0.000 0.297 38 F C 1.364 177.247 175.800 0.138 0.000 1.121 38 F CA 3.873 62.120 58.000 0.412 0.000 1.199 38 F CB -0.063 39.155 39.000 0.364 0.000 0.968 38 F HN 0.354 8.970 8.300 0.706 0.108 0.478 39 C N -0.899 118.407 119.300 0.012 0.000 2.413 39 C HA -0.560 3.732 4.460 -0.279 0.000 0.276 39 C C 1.827 176.782 174.990 -0.058 0.000 1.236 39 C CA 4.870 63.839 59.018 -0.082 0.000 1.735 39 C CB 0.285 28.082 27.740 0.095 0.000 2.031 39 C HN 0.707 8.998 8.230 0.307 0.123 0.474 40 K N -1.571 118.845 120.400 0.027 0.000 2.283 40 K HA -0.333 4.003 4.320 0.027 0.000 0.202 40 K C 2.549 179.165 176.600 0.027 0.000 1.048 40 K CA 3.246 59.554 56.287 0.036 0.000 0.948 40 K CB -0.345 32.192 32.500 0.062 0.000 0.742 40 K HN 0.358 8.537 8.250 0.078 0.118 0.458 41 R N 0.028 120.546 120.500 0.030 0.000 2.056 41 R HA -0.224 4.163 4.340 0.078 0.000 0.227 41 R C 1.896 178.242 176.300 0.077 0.000 1.149 41 R CA 3.304 59.458 56.100 0.090 0.000 0.937 41 R CB 0.038 30.490 30.300 0.253 0.000 0.835 41 R HN -0.118 8.075 8.270 0.038 0.099 0.430 42 F N 0.733 120.504 119.950 -0.298 0.000 2.095 42 F HA -0.373 4.216 4.527 0.104 0.000 0.298 42 F C 1.937 177.654 175.800 -0.139 0.000 1.104 42 F CA 3.756 61.572 58.000 -0.307 0.000 1.232 42 F CB 0.102 38.506 39.000 -0.994 0.000 0.987 42 F HN 0.678 8.595 8.300 -0.444 0.116 0.475 43 N N -0.737 117.968 118.700 0.009 0.000 2.043 43 N HA -0.408 4.351 4.740 0.032 0.000 0.193 43 N C 1.501 176.972 175.510 -0.065 0.000 1.037 43 N CA 3.138 56.189 53.050 0.002 0.000 0.851 43 N CB 0.031 38.542 38.487 0.040 0.000 1.027 43 N HN 0.256 8.608 8.380 -0.010 0.022 0.422 44 A N -1.103 121.691 122.820 -0.044 0.000 1.933 44 A HA -0.185 4.114 4.320 -0.034 0.000 0.218 44 A C 2.403 179.941 177.584 -0.077 0.000 1.175 44 A CA 2.524 54.535 52.037 -0.043 0.000 0.628 44 A CB -0.639 18.350 19.000 -0.019 0.000 0.814 44 A HN -0.632 7.503 8.150 -0.024 0.000 0.444 45 E N -2.554 117.580 120.200 -0.109 0.000 2.106 45 E HA -0.242 4.046 4.350 -0.104 0.000 0.192 45 E C 2.246 178.730 176.600 -0.194 0.000 0.984 45 E CA 2.651 58.967 56.400 -0.140 0.000 0.806 45 E CB 0.421 30.038 29.700 -0.139 0.000 0.750 45 E HN 0.162 8.467 8.360 -0.091 0.000 0.458 46 T N -4.299 110.071 114.554 -0.307 0.000 3.107 46 T HA 0.106 4.303 4.350 -0.255 0.000 0.249 46 T C 0.835 175.451 174.700 -0.141 0.000 1.096 46 T CA 0.197 62.105 62.100 -0.320 0.000 1.012 46 T CB -0.147 68.317 68.868 -0.672 0.000 0.977 46 T HN 0.036 7.865 8.240 -0.341 0.207 0.527 47 A N 2.035 124.793 122.820 -0.102 0.000 1.958 47 A HA -0.293 4.004 4.320 -0.038 0.000 0.221 47 A C 1.186 178.753 177.584 -0.028 0.000 1.178 47 A CA 2.864 54.872 52.037 -0.049 0.000 0.642 47 A CB -0.655 18.322 19.000 -0.039 0.000 0.816 47 A HN -0.433 7.449 8.150 -0.121 0.195 0.453 48 D N -4.256 116.128 120.400 -0.026 0.000 2.183 48 D HA -0.126 4.511 4.640 -0.006 0.000 0.205 48 D C 0.771 177.085 176.300 0.023 0.000 0.962 48 D CA 1.993 55.991 54.000 -0.004 0.000 0.849 48 D CB -0.287 40.511 40.800 -0.003 0.000 0.978 48 D HN 0.113 8.424 8.370 -0.044 0.033 0.488 49 K N -1.296 119.135 120.400 0.053 0.000 2.500 49 K HA 0.068 4.462 4.320 0.124 0.000 0.206 49 K C -0.916 175.732 176.600 0.080 0.000 1.034 49 K CA -1.263 55.113 56.287 0.149 0.000 1.179 49 K CB -0.856 31.862 32.500 0.363 0.000 0.884 49 K HN -0.752 7.417 8.250 0.019 0.091 0.493 50 A N -0.997 121.835 122.820 0.020 0.000 2.507 50 A HA -0.224 4.163 4.320 0.034 -0.047 0.235 50 A C 0.903 178.478 177.584 -0.015 0.000 1.070 50 A CA 1.167 53.211 52.037 0.012 0.000 0.768 50 A CB 0.132 19.133 19.000 0.002 0.000 1.011 50 A HN -0.867 7.163 8.150 0.010 0.125 0.502 51 G N 0.245 109.048 108.800 0.005 0.000 2.131 51 G HA2 -0.257 3.703 3.960 0.001 0.000 0.223 51 G HA3 -0.257 3.676 3.960 -0.044 0.000 0.223 51 G C -0.854 174.029 174.900 -0.029 0.000 0.990 51 G CA -0.131 44.959 45.100 -0.018 0.000 0.671 51 G HN 0.296 8.606 8.290 0.034 0.000 0.521 52 M N -0.182 119.433 119.600 0.025 0.000 2.267 52 M HA 0.246 4.707 4.480 -0.032 0.000 0.289 52 M C -1.314 175.096 176.300 0.183 0.000 1.043 52 M CA -1.843 53.480 55.300 0.038 0.000 0.928 52 M CB 2.940 35.504 32.600 -0.060 0.000 1.613 52 M HN -0.876 7.437 8.290 0.071 0.019 0.450 53 I N 3.856 124.520 120.570 0.157 0.000 2.577 53 I HA -0.098 4.256 4.170 0.176 -0.079 0.299 53 I C -0.444 175.834 176.117 0.267 0.000 1.157 53 I CA -0.747 60.661 61.300 0.180 0.000 1.418 53 I CB -2.792 35.275 38.000 0.112 0.000 1.467 53 I HN 0.442 8.711 8.210 0.099 0.000 0.624 54 L N 8.381 129.818 121.223 0.356 0.000 2.367 54 L HA 0.341 4.897 4.340 0.359 0.000 0.275 54 L C -1.652 175.362 176.870 0.240 0.000 1.129 54 L CA -2.250 52.813 54.840 0.372 0.000 0.839 54 L CB 0.185 42.569 42.059 0.540 0.000 1.133 54 L HN 0.878 9.203 8.230 0.389 0.138 0.453 55 P HA 0.189 4.656 4.420 0.078 0.000 0.271 55 P C -1.816 175.550 177.300 0.110 0.000 1.380 55 P CA -0.300 62.857 63.100 0.096 0.000 0.992 55 P CB -1.024 30.712 31.700 0.060 0.000 1.230 56 V N 5.810 125.792 119.914 0.114 0.000 2.837 56 V HA 0.664 5.079 4.120 0.236 -0.153 0.310 56 V C -1.103 175.042 176.094 0.086 0.000 1.059 56 V CA -1.745 60.653 62.300 0.164 0.000 1.004 56 V CB 3.685 35.604 31.823 0.160 0.000 1.045 56 V HN 0.828 8.947 8.190 0.064 0.109 0.465 57 V N 6.750 126.740 119.914 0.127 0.000 2.569 57 V HA 0.273 4.399 4.120 0.011 0.000 0.301 57 V C -1.764 174.391 176.094 0.103 0.000 1.044 57 V CA -1.028 61.310 62.300 0.065 0.000 0.874 57 V CB 2.333 34.182 31.823 0.043 0.000 1.002 57 V HN 1.025 9.232 8.190 0.212 0.110 0.424 58 I N 7.398 127.983 120.570 0.025 0.000 2.460 58 I HA 0.338 4.744 4.170 0.194 -0.120 0.298 58 I C -0.059 176.047 176.117 -0.018 0.000 0.989 58 I CA -0.936 60.396 61.300 0.054 0.000 1.173 58 I CB 2.479 40.452 38.000 -0.046 0.000 1.338 58 I HN -0.473 7.598 8.210 -0.041 0.114 0.456 59 T N 9.421 123.960 114.554 -0.025 0.000 2.991 59 T HA 0.364 4.753 4.350 -0.196 -0.156 0.347 59 T C -1.598 172.887 174.700 -0.359 0.000 1.122 59 T CA -0.449 61.530 62.100 -0.202 0.000 1.062 59 T CB 0.848 69.580 68.868 -0.225 0.000 1.043 59 T HN 0.898 9.058 8.240 0.053 0.112 0.491 60 V N 7.264 127.028 119.914 -0.250 0.000 2.546 60 V HA 0.150 4.436 4.120 0.094 -0.110 0.284 60 V C -1.893 174.002 176.094 -0.331 0.000 1.050 60 V CA -1.964 60.252 62.300 -0.140 0.000 0.981 60 V CB 2.084 33.892 31.823 -0.025 0.000 0.990 60 V HN -0.131 7.934 8.190 -0.208 0.000 0.474 61 Y N 7.531 127.898 120.300 0.111 0.000 2.480 61 Y HA 0.579 5.377 4.550 0.057 -0.214 0.323 61 Y C 1.918 177.845 175.900 0.045 0.000 1.267 61 Y CA -1.079 57.064 58.100 0.070 0.000 1.336 61 Y CB 1.902 40.410 38.460 0.079 0.000 1.361 61 Y HN 0.920 9.214 8.280 0.242 0.131 0.518 62 E N -0.273 120.057 120.200 0.217 0.000 2.219 62 E HA -0.398 4.004 4.350 0.087 0.000 0.198 62 E C 1.409 178.066 176.600 0.095 0.000 0.998 62 E CA 3.800 60.271 56.400 0.119 0.000 0.818 62 E CB -0.633 29.128 29.700 0.102 0.000 0.741 62 E HN 0.796 9.217 8.360 0.288 0.112 0.477 63 D N -2.776 117.696 120.400 0.119 0.000 2.347 63 D HA -0.113 4.560 4.640 0.056 0.000 0.215 63 D C 0.347 176.680 176.300 0.056 0.000 0.976 63 D CA 1.082 55.128 54.000 0.078 0.000 0.884 63 D CB 0.020 40.866 40.800 0.077 0.000 0.915 63 D HN -0.457 7.980 8.370 0.176 0.039 0.526 64 K N -7.333 113.103 120.400 0.060 0.000 3.548 64 K HA -0.372 3.938 4.320 -0.017 0.000 0.296 64 K C -0.995 175.590 176.600 -0.024 0.000 1.324 64 K CA 1.075 57.359 56.287 -0.005 0.000 0.976 64 K CB -2.601 29.878 32.500 -0.035 0.000 1.294 64 K HN 0.331 8.436 8.250 0.087 0.197 0.464 65 S N -2.051 113.719 115.700 0.117 0.000 2.617 65 S HA -0.112 4.465 4.470 0.178 0.000 0.259 65 S C -0.795 174.090 174.600 0.476 0.000 1.301 65 S CA 0.210 58.558 58.200 0.248 0.000 0.984 65 S CB 1.066 64.418 63.200 0.254 0.000 0.954 65 S HN -0.345 7.961 8.310 0.146 0.092 0.572 66 F N -6.160 114.008 119.950 0.362 0.000 3.122 66 F HA 0.736 5.617 4.527 0.394 -0.117 0.325 66 F C -2.260 173.787 175.800 0.413 0.000 1.162 66 F CA -1.522 56.698 58.000 0.367 0.000 0.876 66 F CB 2.040 41.154 39.000 0.189 0.000 1.429 66 F HN -0.080 8.731 8.300 0.852 0.000 0.484 67 T N -3.791 110.934 114.554 0.284 0.000 2.749 67 T HA 0.315 4.573 4.350 -0.155 0.000 0.310 67 T C -2.526 172.214 174.700 0.067 0.000 1.496 67 T CA -0.949 61.174 62.100 0.038 0.000 1.006 67 T CB 2.608 71.570 68.868 0.157 0.000 1.457 67 T HN -0.101 8.311 8.240 0.286 0.000 0.497 68 F N -4.531 115.378 119.950 -0.069 0.000 2.719 68 F HA 1.025 5.692 4.527 -0.013 -0.147 0.309 68 F C -2.590 173.231 175.800 0.034 0.000 1.138 68 F CA -1.815 56.183 58.000 -0.004 0.000 0.943 68 F CB 3.663 42.711 39.000 0.080 0.000 1.304 68 F HN -0.083 7.871 8.300 -0.576 0.000 0.445 69 I N -5.624 115.081 120.570 0.224 0.000 3.002 69 I HA 0.542 4.715 4.170 0.005 0.000 0.310 69 I C -2.320 173.929 176.117 0.220 0.000 1.087 69 I CA -2.332 59.035 61.300 0.112 0.000 1.017 69 I CB 3.744 41.770 38.000 0.043 0.000 1.226 69 I HN 0.915 9.194 8.210 0.302 0.112 0.443 70 I N 0.020 120.669 120.570 0.132 0.000 2.500 70 I HA 0.320 4.750 4.170 0.200 -0.139 0.286 70 I C -0.532 175.588 176.117 0.005 0.000 1.063 70 I CA -1.020 60.362 61.300 0.137 0.000 1.062 70 I CB 2.642 40.733 38.000 0.152 0.000 1.223 70 I HN 0.040 8.282 8.210 0.052 0.000 0.435 71 K N 9.344 129.743 120.400 -0.002 0.000 2.083 71 K HA 0.172 4.801 4.320 -0.047 -0.338 0.246 71 K C 0.290 176.805 176.600 -0.142 0.000 1.160 71 K CA -0.688 55.569 56.287 -0.049 0.000 1.060 71 K CB -1.315 31.175 32.500 -0.016 0.000 1.417 71 K HN 0.681 8.955 8.250 0.040 0.000 0.329 72 T N 6.109 120.539 114.554 -0.207 0.000 2.640 72 T HA -0.119 3.868 4.350 -0.605 0.000 0.252 72 T C -1.209 173.378 174.700 -0.188 0.000 1.038 72 T CA -0.878 61.027 62.100 -0.326 0.000 1.307 72 T CB -1.032 67.685 68.868 -0.250 0.000 1.014 72 T HN -0.151 8.038 8.240 -0.159 -0.044 0.523 73 P HA 0.271 4.670 4.420 -0.034 0.000 0.275 73 P C -0.544 176.758 177.300 0.003 0.000 1.266 73 P CA -1.830 61.248 63.100 -0.038 0.000 0.793 73 P CB -0.853 30.861 31.700 0.024 0.000 1.074 74 P HA -0.413 4.015 4.420 0.014 0.000 0.222 74 P C -0.342 176.980 177.300 0.036 0.000 1.147 74 P CA 3.296 66.411 63.100 0.024 0.000 0.958 74 P CB -0.113 31.604 31.700 0.030 0.000 0.788 75 A N -9.263 113.594 122.820 0.060 0.000 2.452 75 A HA 0.000 4.365 4.320 0.075 0.000 0.147 75 A C -0.047 177.601 177.584 0.106 0.000 1.842 75 A CA 0.771 52.852 52.037 0.073 0.000 1.336 75 A CB -0.729 18.300 19.000 0.048 0.000 1.524 75 A HN 0.097 8.289 8.150 0.070 0.000 0.369 76 S N 1.164 116.927 115.700 0.104 0.000 2.380 76 S HA -0.411 4.097 4.470 0.062 0.000 0.229 76 S C 1.485 176.158 174.600 0.122 0.000 1.043 76 S CA 2.961 61.218 58.200 0.095 0.000 1.038 76 S CB -0.424 62.828 63.200 0.087 0.000 0.872 76 S HN 0.029 8.394 8.310 0.092 0.000 0.456 77 F N 2.362 122.320 119.950 0.014 0.000 2.015 77 F HA -0.323 4.214 4.527 0.017 0.000 0.297 77 F C 1.424 177.230 175.800 0.009 0.000 1.141 77 F CA 3.811 61.820 58.000 0.015 0.000 1.192 77 F CB 0.015 39.025 39.000 0.017 0.000 0.957 77 F HN -0.187 8.292 8.300 0.320 0.013 0.491 78 L N -4.600 116.795 121.223 0.287 0.000 2.509 78 L HA -0.130 4.276 4.340 0.111 0.000 0.222 78 L C 1.506 178.416 176.870 0.067 0.000 1.123 78 L CA 0.652 55.589 54.840 0.162 0.000 0.856 78 L CB -1.135 41.033 42.059 0.183 0.000 0.985 78 L HN -0.565 7.868 8.230 0.339 0.000 0.456 79 L N -2.234 119.026 121.223 0.062 0.000 2.217 79 L HA -0.303 4.054 4.340 0.028 0.000 0.211 79 L C 2.013 178.886 176.870 0.003 0.000 1.107 79 L CA 2.696 57.554 54.840 0.031 0.000 0.783 79 L CB -0.544 41.535 42.059 0.034 0.000 0.919 79 L HN 0.041 8.290 8.230 0.094 0.038 0.442 80 K N -0.441 119.948 120.400 -0.020 0.000 2.009 80 K HA -0.277 4.021 4.320 -0.037 0.000 0.210 80 K C 2.477 179.049 176.600 -0.047 0.000 1.049 80 K CA 2.335 58.591 56.287 -0.052 0.000 0.929 80 K CB -0.798 31.635 32.500 -0.113 0.000 0.714 80 K HN -0.161 7.977 8.250 -0.015 0.103 0.440 81 K N -1.725 118.647 120.400 -0.048 0.000 2.914 81 K HA -0.205 4.092 4.320 -0.039 0.000 0.246 81 K C -1.031 175.566 176.600 -0.006 0.000 0.949 81 K CA 0.909 57.179 56.287 -0.028 0.000 1.136 81 K CB -1.408 31.082 32.500 -0.016 0.000 0.976 81 K HN -0.529 7.620 8.250 -0.058 0.066 0.473 82 A N -2.212 120.604 122.820 -0.007 0.000 2.373 82 A HA 0.058 4.378 4.320 0.001 0.000 0.190 82 A C 0.087 177.670 177.584 -0.001 0.000 1.544 82 A CA 0.971 53.009 52.037 0.001 0.000 1.699 82 A CB 0.167 19.173 19.000 0.010 0.000 1.614 82 A HN -0.131 7.883 8.150 -0.014 0.127 0.667 83 A N -0.539 122.281 122.820 -0.000 0.000 2.024 83 A HA -0.237 4.185 4.320 0.001 -0.101 0.220 83 A C 0.224 177.805 177.584 -0.005 0.000 1.164 83 A CA 1.132 53.169 52.037 -0.001 0.000 0.643 83 A CB 0.764 19.765 19.000 0.001 0.000 0.806 83 A HN 0.226 8.257 8.150 0.001 0.119 0.451 84 G N -4.294 104.500 108.800 -0.010 0.000 2.520 84 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.264 84 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.264 84 G C -1.188 173.704 174.900 -0.014 0.000 1.140 84 G CA 0.063 45.156 45.100 -0.012 0.000 1.012 84 G HN -0.615 7.649 8.290 -0.012 0.018 0.511 85 I N -8.520 112.038 120.570 -0.020 0.000 3.251 85 I HA 0.250 4.469 4.170 -0.017 -0.059 0.319 85 I C -1.160 174.939 176.117 -0.031 0.000 1.488 85 I CA -0.856 60.432 61.300 -0.020 0.000 0.899 85 I CB 0.800 38.791 38.000 -0.014 0.000 1.621 85 I HN -0.984 7.212 8.210 -0.024 0.000 0.629 86 E N 1.306 121.483 120.200 -0.038 0.000 2.533 86 E HA -0.243 4.066 4.350 -0.069 0.000 0.201 86 E C -0.393 176.183 176.600 -0.041 0.000 1.097 86 E CA 1.709 58.077 56.400 -0.052 0.000 0.887 86 E CB 0.154 29.821 29.700 -0.055 0.000 0.855 86 E HN 0.271 8.612 8.360 -0.033 0.000 0.540 87 K N -3.249 117.134 120.400 -0.029 0.000 2.954 87 K HA 0.039 4.346 4.320 -0.022 0.000 0.181 87 K C -1.221 175.370 176.600 -0.016 0.000 2.022 87 K CA 1.687 57.961 56.287 -0.022 0.000 1.440 87 K CB 1.827 34.315 32.500 -0.019 0.000 2.298 87 K HN -0.065 7.993 8.250 -0.027 0.176 0.597 88 G N -0.228 108.563 108.800 -0.015 0.000 2.353 88 G HA2 -0.083 3.871 3.960 -0.011 0.000 0.308 88 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.308 88 G C -2.087 172.807 174.900 -0.009 0.000 1.418 88 G CA -0.513 44.581 45.100 -0.011 0.000 0.966 88 G HN -0.539 7.740 8.290 -0.017 0.000 0.638 89 S N -0.688 115.008 115.700 -0.007 0.000 2.614 89 S HA 0.192 4.658 4.470 -0.006 0.000 0.265 89 S C 0.958 175.555 174.600 -0.005 0.000 1.303 89 S CA -0.831 57.366 58.200 -0.006 0.000 1.000 89 S CB 1.498 64.696 63.200 -0.004 0.000 0.935 89 S HN -0.059 8.247 8.310 -0.006 0.000 0.551 90 S N 0.339 116.036 115.700 -0.004 0.000 2.383 90 S HA -0.140 4.327 4.470 -0.004 0.000 0.227 90 S C 0.392 174.990 174.600 -0.003 0.000 1.026 90 S CA 2.351 60.549 58.200 -0.004 0.000 0.981 90 S CB 0.188 63.386 63.200 -0.003 0.000 0.818 90 S HN 0.385 8.693 8.310 -0.004 0.000 0.472 91 E N -1.140 119.058 120.200 -0.003 0.000 1.790 91 E HA 0.148 4.497 4.350 -0.002 0.000 0.239 91 E C -2.813 173.786 176.600 -0.001 0.000 1.072 91 E CA 0.187 56.586 56.400 -0.002 0.000 1.530 91 E CB -0.268 29.431 29.700 -0.002 0.000 4.031 91 E HN -0.114 8.226 8.360 -0.003 0.019 0.911 92 P HA -0.099 4.320 4.420 -0.001 0.000 0.249 92 P C -1.260 176.039 177.300 -0.001 0.000 1.140 92 P CA 0.663 63.763 63.100 -0.001 0.000 0.803 92 P CB -0.269 31.430 31.700 -0.001 0.000 0.745 93 K N 3.594 123.994 120.400 -0.000 0.000 3.098 93 K HA 0.174 4.494 4.320 0.000 0.000 0.204 93 K C -0.142 176.458 176.600 0.001 0.000 1.210 93 K CA -0.047 56.240 56.287 0.000 0.000 0.899 93 K CB 0.913 33.413 32.500 -0.000 0.000 1.176 93 K HN 0.209 8.459 8.250 -0.000 0.000 0.585 94 R N 3.809 124.309 120.500 0.001 0.000 4.054 94 R HA -0.114 4.226 4.340 0.001 0.000 0.227 94 R C 0.108 176.409 176.300 0.001 0.000 1.902 94 R CA 0.210 56.310 56.100 0.001 0.000 1.590 94 R CB -0.977 29.324 30.300 0.001 0.000 1.245 94 R HN 0.773 9.043 8.270 0.001 0.000 0.647 95 K N -3.841 116.560 120.400 0.002 0.000 3.300 95 K HA -0.357 3.965 4.320 0.002 0.000 0.378 95 K C -1.140 175.461 176.600 0.002 0.000 0.579 95 K CA 2.408 58.696 56.287 0.002 0.000 1.666 95 K CB -0.978 31.523 32.500 0.002 0.000 1.092 95 K HN 0.163 8.272 8.250 0.001 0.142 0.451 96 I N 0.587 121.159 120.570 0.002 0.000 2.260 96 I HA -0.117 4.185 4.170 0.003 -0.130 0.297 96 I C 1.115 177.233 176.117 0.002 0.000 1.143 96 I CA -0.399 60.902 61.300 0.002 0.000 1.271 96 I CB -0.235 37.766 38.000 0.002 0.000 1.461 96 I HN -0.483 7.600 8.210 0.002 0.127 0.530 97 V N 8.164 128.079 119.914 0.002 0.000 2.252 97 V HA -0.329 3.791 4.120 0.000 0.000 0.249 97 V C -0.824 175.270 176.094 -0.000 0.000 1.056 97 V CA 2.343 64.643 62.300 0.000 0.000 1.022 97 V CB 0.748 32.571 31.823 0.000 0.000 0.641 97 V HN -0.153 8.039 8.190 0.002 0.000 0.445 98 G N -6.637 102.163 108.800 0.000 0.000 2.608 98 G HA2 0.231 4.191 3.960 -0.000 0.000 0.291 98 G HA3 0.231 4.319 3.960 -0.002 -0.129 0.291 98 G C -3.464 171.436 174.900 0.001 0.000 1.425 98 G CA -0.269 44.831 45.100 -0.000 0.000 0.787 98 G HN -0.900 7.391 8.290 0.001 0.000 0.484 99 K N -1.504 118.896 120.400 0.001 0.000 2.499 99 K HA 0.828 5.234 4.320 0.004 -0.084 0.277 99 K C -1.717 174.885 176.600 0.003 0.000 1.025 99 K CA -1.874 54.415 56.287 0.003 0.000 0.900 99 K CB 4.019 36.521 32.500 0.003 0.000 1.494 99 K HN -0.312 7.939 8.250 0.000 0.000 0.442 100 V N -6.748 113.168 119.914 0.004 0.000 4.247 100 V HA 0.363 4.486 4.120 0.004 0.000 0.311 100 V C -1.956 174.141 176.094 0.005 0.000 1.570 100 V CA -1.659 60.644 62.300 0.005 0.000 0.886 100 V CB 1.537 33.365 31.823 0.007 0.000 1.146 100 V HN 0.896 9.089 8.190 0.005 0.000 0.470 101 T N -2.429 112.128 114.554 0.006 0.000 3.047 101 T HA 0.232 4.704 4.350 0.005 -0.119 0.340 101 T C 0.010 174.713 174.700 0.006 0.000 1.421 101 T CA -1.669 60.434 62.100 0.005 0.000 1.090 101 T CB 1.979 70.849 68.868 0.004 0.000 1.292 101 T HN -0.231 8.014 8.240 0.007 0.000 0.480 102 R N 4.468 124.971 120.500 0.005 0.000 2.140 102 R HA -0.446 3.898 4.340 0.006 0.000 0.250 102 R C 2.074 178.377 176.300 0.006 0.000 1.150 102 R CA 4.455 60.558 56.100 0.006 0.000 0.966 102 R CB -0.370 29.933 30.300 0.004 0.000 0.869 102 R HN 0.584 8.857 8.270 0.005 0.000 0.445 103 K N -1.709 118.694 120.400 0.005 0.000 2.063 103 K HA -0.289 4.034 4.320 0.004 0.000 0.208 103 K C 2.534 179.138 176.600 0.007 0.000 1.048 103 K CA 2.742 59.032 56.287 0.005 0.000 0.928 103 K CB -0.880 31.622 32.500 0.004 0.000 0.713 103 K HN -0.612 7.636 8.250 0.004 0.005 0.442 104 Q N -0.645 119.159 119.800 0.008 0.000 2.050 104 Q HA -0.269 4.078 4.340 0.011 0.000 0.202 104 Q C 2.496 178.504 176.000 0.014 0.000 0.980 104 Q CA 3.070 58.880 55.803 0.011 0.000 0.840 104 Q CB -0.521 28.223 28.738 0.010 0.000 0.898 104 Q HN -0.600 7.587 8.270 0.007 0.087 0.424 105 I N -0.618 119.959 120.570 0.013 0.000 2.091 105 I HA -0.596 3.584 4.170 0.017 0.000 0.240 105 I C 1.871 177.996 176.117 0.013 0.000 1.046 105 I CA 3.234 64.542 61.300 0.014 0.000 1.306 105 I CB -1.432 36.575 38.000 0.011 0.000 1.018 105 I HN 0.256 8.473 8.210 0.011 0.000 0.404 106 E N 0.260 120.465 120.200 0.009 0.000 2.048 106 E HA -0.559 3.795 4.350 0.006 0.000 0.202 106 E C 2.480 179.085 176.600 0.008 0.000 1.021 106 E CA 3.581 59.985 56.400 0.007 0.000 0.825 106 E CB -0.053 29.650 29.700 0.005 0.000 0.756 106 E HN -0.010 8.290 8.360 0.008 0.066 0.454 107 E N -1.354 118.852 120.200 0.009 0.000 2.033 107 E HA -0.341 4.013 4.350 0.007 0.000 0.199 107 E C 2.639 179.248 176.600 0.015 0.000 1.011 107 E CA 2.749 59.155 56.400 0.011 0.000 0.815 107 E CB -0.657 29.050 29.700 0.012 0.000 0.755 107 E HN -0.410 7.956 8.360 0.009 0.000 0.451 108 I N -0.728 119.856 120.570 0.022 0.000 2.113 108 I HA -0.499 3.695 4.170 0.040 0.000 0.242 108 I C 2.370 178.499 176.117 0.019 0.000 1.064 108 I CA 2.139 63.458 61.300 0.031 0.000 1.320 108 I CB -1.954 36.070 38.000 0.040 0.000 1.028 108 I HN -0.380 7.843 8.210 0.022 0.000 0.406 109 A N -0.835 121.993 122.820 0.014 0.000 1.917 109 A HA -0.442 3.882 4.320 0.007 0.000 0.219 109 A C 1.328 178.913 177.584 0.001 0.000 1.182 109 A CA 3.128 55.169 52.037 0.007 0.000 0.633 109 A CB -0.527 18.477 19.000 0.007 0.000 0.819 109 A HN 0.495 8.538 8.150 0.016 0.117 0.448 110 K N -3.318 117.083 120.400 0.001 0.000 2.007 110 K HA -0.263 4.054 4.320 -0.005 0.000 0.206 110 K C 3.254 179.849 176.600 -0.009 0.000 1.047 110 K CA 2.933 59.218 56.287 -0.004 0.000 0.937 110 K CB -0.199 32.299 32.500 -0.002 0.000 0.718 110 K HN 0.085 8.116 8.250 0.004 0.222 0.438 111 T N 0.020 114.570 114.554 -0.007 0.000 2.759 111 T HA -0.285 4.055 4.350 -0.018 0.000 0.269 111 T C 1.107 175.789 174.700 -0.030 0.000 1.042 111 T CA 3.237 65.328 62.100 -0.015 0.000 1.140 111 T CB -0.053 68.812 68.868 -0.004 0.000 0.864 111 T HN 0.105 8.345 8.240 0.000 0.000 0.455 112 K N -2.089 118.295 120.400 -0.027 0.000 2.437 112 K HA 0.263 4.548 4.320 -0.059 0.000 0.205 112 K C 0.412 176.994 176.600 -0.029 0.000 1.026 112 K CA -0.974 55.288 56.287 -0.041 0.000 1.153 112 K CB -0.343 32.131 32.500 -0.043 0.000 0.863 112 K HN -0.635 7.583 8.250 -0.015 0.024 0.502 113 M N 3.288 122.875 119.600 -0.022 0.000 2.089 113 M HA -0.272 4.200 4.480 -0.013 0.000 0.257 113 M C -1.550 174.739 176.300 -0.019 0.000 1.071 113 M CA 6.220 61.510 55.300 -0.017 0.000 1.096 113 M CB -1.508 31.083 32.600 -0.015 0.000 1.330 113 M HN -0.168 7.905 8.290 -0.021 0.205 0.403 114 P HA -0.135 4.273 4.420 -0.020 0.000 0.220 114 P C 0.653 177.939 177.300 -0.023 0.000 1.148 114 P CA 2.224 65.309 63.100 -0.024 0.000 0.803 114 P CB -0.806 30.875 31.700 -0.031 0.000 0.782 115 D N -0.929 119.454 120.400 -0.028 0.000 2.202 115 D HA -0.103 4.523 4.640 -0.023 0.000 0.214 115 D C 1.673 177.962 176.300 -0.018 0.000 0.967 115 D CA 2.346 56.330 54.000 -0.027 0.000 0.871 115 D CB 0.464 41.239 40.800 -0.043 0.000 1.020 115 D HN -0.610 7.573 8.370 -0.032 0.168 0.474 116 L N -2.461 118.752 121.223 -0.017 0.000 2.642 116 L HA -0.152 4.184 4.340 -0.008 0.000 0.236 116 L C -0.464 176.402 176.870 -0.007 0.000 1.169 116 L CA 0.755 55.589 54.840 -0.010 0.000 0.851 116 L CB -0.162 41.893 42.059 -0.007 0.000 0.968 116 L HN 0.042 8.259 8.230 -0.022 0.000 0.453 117 N N -3.266 115.428 118.700 -0.009 0.000 2.727 117 N HA -0.440 4.295 4.740 -0.008 0.000 0.251 117 N C -1.381 174.126 175.510 -0.006 0.000 1.040 117 N CA 0.623 53.669 53.050 -0.007 0.000 0.712 117 N CB -1.282 37.202 38.487 -0.005 0.000 0.912 117 N HN -0.625 7.643 8.380 -0.012 0.104 0.545 118 A N -2.024 120.792 122.820 -0.007 0.000 2.347 118 A HA 0.032 4.350 4.320 -0.004 0.000 0.287 118 A C -0.711 176.870 177.584 -0.005 0.000 1.199 118 A CA 0.082 52.115 52.037 -0.005 0.000 0.851 118 A CB 0.282 19.279 19.000 -0.006 0.000 1.118 118 A HN -0.558 7.586 8.150 -0.009 0.000 0.525 119 N N 2.964 121.661 118.700 -0.004 0.000 2.142 119 N HA -0.235 4.503 4.740 -0.004 0.000 0.186 119 N C -0.483 175.025 175.510 -0.004 0.000 1.023 119 N CA 2.068 55.116 53.050 -0.003 0.000 0.852 119 N CB 0.502 38.988 38.487 -0.002 0.000 0.998 119 N HN 0.442 8.820 8.380 -0.003 0.000 0.424 120 S N -4.343 111.356 115.700 -0.003 0.000 2.536 120 S HA 0.104 4.571 4.470 -0.004 0.000 0.271 120 S C -0.379 174.220 174.600 -0.002 0.000 1.134 120 S CA -1.137 57.061 58.200 -0.003 0.000 0.897 120 S CB 2.851 66.049 63.200 -0.002 0.000 1.094 120 S HN -0.874 7.434 8.310 -0.003 0.000 0.473 121 L N 5.261 126.482 121.223 -0.003 0.000 2.129 121 L HA -0.309 4.030 4.340 -0.002 0.000 0.212 121 L C 1.072 177.942 176.870 -0.000 0.000 1.087 121 L CA 3.115 57.953 54.840 -0.002 0.000 0.757 121 L CB -0.181 41.877 42.059 -0.002 0.000 0.896 121 L HN 0.677 8.905 8.230 -0.003 0.000 0.434 122 E N -1.695 118.505 120.200 -0.000 0.000 2.130 122 E HA -0.441 3.910 4.350 0.001 0.000 0.196 122 E C 2.114 178.715 176.600 0.001 0.000 0.998 122 E CA 3.679 60.080 56.400 0.001 0.000 0.806 122 E CB -0.655 29.045 29.700 0.001 0.000 0.738 122 E HN 0.524 8.860 8.360 -0.001 0.024 0.459 123 A N -1.500 121.321 122.820 0.001 0.000 1.855 123 A HA -0.187 4.134 4.320 0.002 0.000 0.215 123 A C 1.720 179.305 177.584 0.002 0.000 1.191 123 A CA 2.868 54.906 52.037 0.001 0.000 0.613 123 A CB -0.846 18.155 19.000 0.000 0.000 0.829 123 A HN -0.117 7.928 8.150 -0.000 0.105 0.442 124 A N -1.245 121.576 122.820 0.001 0.000 1.940 124 A HA -0.418 3.903 4.320 0.002 0.000 0.219 124 A C 1.879 179.465 177.584 0.005 0.000 1.176 124 A CA 2.863 54.901 52.037 0.002 0.000 0.631 124 A CB -0.645 18.354 19.000 -0.001 0.000 0.814 124 A HN -0.700 7.378 8.150 -0.000 0.072 0.446 125 M N -3.242 116.361 119.600 0.004 0.000 2.149 125 M HA -0.480 4.005 4.480 0.007 0.000 0.261 125 M C 1.966 178.270 176.300 0.007 0.000 1.064 125 M CA 4.035 59.339 55.300 0.006 0.000 1.102 125 M CB -0.419 32.183 32.600 0.005 0.000 1.369 125 M HN 0.613 8.787 8.290 0.003 0.119 0.408 126 K N -0.725 119.679 120.400 0.006 0.000 2.026 126 K HA -0.260 4.064 4.320 0.006 0.000 0.208 126 K C 2.535 179.140 176.600 0.008 0.000 1.048 126 K CA 2.429 58.720 56.287 0.006 0.000 0.929 126 K CB -0.784 31.719 32.500 0.005 0.000 0.713 126 K HN -0.627 7.490 8.250 0.005 0.136 0.439 127 I N 0.417 120.991 120.570 0.008 0.000 2.069 127 I HA -0.573 3.603 4.170 0.010 0.000 0.237 127 I C 1.910 178.036 176.117 0.014 0.000 1.053 127 I CA 4.197 65.503 61.300 0.010 0.000 1.311 127 I CB -0.463 37.542 38.000 0.009 0.000 1.030 127 I HN -0.628 7.585 8.210 0.006 0.000 0.398 128 I N -0.849 119.730 120.570 0.015 0.000 2.087 128 I HA -0.560 3.625 4.170 0.025 0.000 0.240 128 I C 2.596 178.724 176.117 0.018 0.000 1.054 128 I CA 2.648 63.959 61.300 0.020 0.000 1.311 128 I CB -2.003 36.009 38.000 0.019 0.000 1.024 128 I HN -0.238 7.980 8.210 0.013 0.000 0.402 129 E N -0.206 120.003 120.200 0.014 0.000 2.070 129 E HA -0.414 3.943 4.350 0.012 0.000 0.197 129 E C 2.736 179.343 176.600 0.012 0.000 1.004 129 E CA 3.368 59.775 56.400 0.012 0.000 0.805 129 E CB -0.256 29.450 29.700 0.009 0.000 0.744 129 E HN 0.137 8.504 8.360 0.012 0.000 0.451 130 G N -1.643 107.164 108.800 0.011 0.000 2.404 130 G HA2 -0.270 3.696 3.960 0.009 0.000 0.215 130 G HA3 -0.270 3.696 3.960 0.010 0.000 0.215 130 G C 1.550 176.458 174.900 0.013 0.000 1.174 130 G CA 2.111 47.218 45.100 0.011 0.000 0.780 130 G HN 0.363 8.455 8.290 0.011 0.205 0.537 131 T N 5.320 119.884 114.554 0.016 0.000 2.570 131 T HA -0.574 3.788 4.350 0.019 0.000 0.266 131 T C 1.809 176.520 174.700 0.019 0.000 1.071 131 T CA 4.992 67.104 62.100 0.020 0.000 1.172 131 T CB -0.311 68.573 68.868 0.026 0.000 0.864 131 T HN 0.346 8.481 8.240 0.016 0.115 0.421 132 A N 1.151 123.982 122.820 0.019 0.000 1.884 132 A HA -0.424 3.907 4.320 0.018 0.000 0.219 132 A C 2.061 179.653 177.584 0.012 0.000 1.197 132 A CA 3.344 55.391 52.037 0.016 0.000 0.637 132 A CB -0.879 18.130 19.000 0.015 0.000 0.827 132 A HN 0.502 8.552 8.150 0.020 0.112 0.450 133 K N -1.634 118.773 120.400 0.011 0.000 2.020 133 K HA -0.331 4.097 4.320 0.008 -0.103 0.212 133 K C 3.500 180.106 176.600 0.009 0.000 1.050 133 K CA 3.107 59.400 56.287 0.009 0.000 0.929 133 K CB -0.237 32.268 32.500 0.008 0.000 0.714 133 K HN 0.423 8.566 8.250 0.012 0.115 0.443 134 S N 0.292 115.998 115.700 0.010 0.000 2.402 134 S HA -0.203 4.272 4.470 0.009 0.000 0.229 134 S C 1.459 176.065 174.600 0.011 0.000 1.021 134 S CA 3.097 61.303 58.200 0.010 0.000 0.974 134 S CB -0.061 63.146 63.200 0.012 0.000 0.800 134 S HN 0.023 8.260 8.310 0.012 0.080 0.484 135 M N -1.693 117.914 119.600 0.012 0.000 2.618 135 M HA 0.011 4.498 4.480 0.012 0.000 0.240 135 M C 0.355 176.660 176.300 0.009 0.000 1.123 135 M CA 0.431 55.738 55.300 0.012 0.000 1.060 135 M CB 0.298 32.907 32.600 0.015 0.000 1.535 135 M HN -0.264 7.924 8.290 0.013 0.110 0.507 136 G N -1.796 107.009 108.800 0.008 0.000 2.136 136 G HA2 -0.342 3.621 3.960 0.005 0.000 0.242 136 G HA3 -0.342 3.621 3.960 0.005 0.000 0.242 136 G C -1.032 173.871 174.900 0.005 0.000 0.989 136 G CA 0.195 45.299 45.100 0.006 0.000 0.682 136 G HN -0.446 7.674 8.290 0.008 0.174 0.522 137 I N 0.597 121.171 120.570 0.007 0.000 2.354 137 I HA 0.545 4.976 4.170 0.005 -0.258 0.292 137 I C -1.232 174.888 176.117 0.006 0.000 0.989 137 I CA -1.037 60.267 61.300 0.006 0.000 1.188 137 I CB 1.736 39.741 38.000 0.008 0.000 1.342 137 I HN -0.038 8.134 8.210 0.008 0.043 0.457 138 E N 6.950 127.153 120.200 0.005 0.000 2.318 138 E HA 0.131 4.484 4.350 0.005 0.000 0.265 138 E C -1.663 174.940 176.600 0.005 0.000 1.069 138 E CA -1.280 55.122 56.400 0.005 0.000 0.893 138 E CB 1.997 31.699 29.700 0.004 0.000 1.076 138 E HN -0.312 8.051 8.360 0.004 0.000 0.414 139 V N -3.444 116.473 119.914 0.005 0.000 2.495 139 V HA 0.340 4.514 4.120 0.006 -0.051 0.298 139 V C -0.763 175.334 176.094 0.004 0.000 1.031 139 V CA -2.692 59.611 62.300 0.005 0.000 0.871 139 V CB 1.828 33.655 31.823 0.006 0.000 0.988 139 V HN 0.110 8.303 8.190 0.005 0.000 0.432 140 V N -0.835 119.081 119.914 0.004 0.000 2.405 140 V HA 0.400 4.522 4.120 0.003 0.000 0.253 140 V C -2.305 173.790 176.094 0.003 0.000 0.963 140 V CA -1.621 60.681 62.300 0.003 0.000 1.003 140 V CB 0.503 32.328 31.823 0.002 0.000 1.251 140 V HN 0.729 8.868 8.190 0.004 0.054 0.520 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.641 4.640 0.002 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 8.372 8.370 0.003 0.000 0.683