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 1okd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGLDKYLPGI EKLRRGDGEV EVKSLAGKLV FFYFSASWCP PCRGFTPQLI DATA SEQUENCE EFYDKFHESK NFEVVFCTWD EEEDGFAGYF AKMPWLAVPF AQSEAVQKLS DATA SEQUENCE KHFNVESIPT LIGVDADSGD VVTTRARATL VKDPEGEQFP WKDAPLEH 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 2 S HA 0.000 4.403 4.470 -0.112 0.000 0.327 2 S C 0.000 174.430 174.600 -0.283 0.000 1.055 2 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 2 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 3 G N 2.633 111.211 108.800 -0.371 0.000 2.395 3 G HA2 -0.082 3.443 3.960 -0.725 0.000 0.214 3 G HA3 -0.082 3.273 3.960 -1.009 0.000 0.214 3 G C 0.739 174.677 174.900 -1.604 0.000 1.177 3 G CA 1.592 46.084 45.100 -1.013 0.000 0.794 3 G HN 0.198 8.367 8.290 -0.201 0.000 0.532 4 L N -0.486 120.372 121.223 -0.609 0.000 2.189 4 L HA -0.385 3.928 4.340 -0.046 0.000 0.214 4 L C 1.977 178.689 176.870 -0.263 0.000 1.097 4 L CA 2.934 57.633 54.840 -0.234 0.000 0.764 4 L CB -0.339 41.761 42.059 0.067 0.000 0.900 4 L HN 0.127 8.187 8.230 -0.282 0.000 0.436 5 D N -5.533 114.685 120.400 -0.303 0.000 2.271 5 D HA -0.130 4.438 4.640 -0.120 0.000 0.206 5 D C 1.076 177.232 176.300 -0.241 0.000 0.967 5 D CA 2.835 56.718 54.000 -0.196 0.000 0.867 5 D CB -0.091 40.629 40.800 -0.133 0.000 0.960 5 D HN 0.111 8.233 8.370 -0.345 0.041 0.509 6 K N 0.090 120.243 120.400 -0.412 0.000 2.067 6 K HA -0.168 4.041 4.320 -0.186 0.000 0.203 6 K C 1.566 178.027 176.600 -0.231 0.000 1.048 6 K CA 1.103 57.202 56.287 -0.314 0.000 0.954 6 K CB -0.334 31.972 32.500 -0.324 0.000 0.737 6 K HN -0.454 7.308 8.250 -0.602 0.127 0.444 7 Y N -4.439 115.708 120.300 -0.254 0.000 2.241 7 Y HA -0.334 3.985 4.550 -0.385 0.000 0.286 7 Y C 0.796 176.572 175.900 -0.207 0.000 1.166 7 Y CA 2.032 59.913 58.100 -0.364 0.000 1.203 7 Y CB -0.622 37.486 38.460 -0.587 0.000 0.977 7 Y HN 0.025 7.504 8.280 -1.156 0.107 0.529 8 L N -5.287 115.903 121.223 -0.055 0.000 2.347 8 L HA 0.287 4.598 4.340 -0.049 0.000 0.268 8 L C -1.779 175.057 176.870 -0.057 0.000 1.019 8 L CA -2.976 51.832 54.840 -0.055 0.000 0.806 8 L CB 0.041 42.069 42.059 -0.051 0.000 1.339 8 L HN -1.080 7.056 8.230 -0.118 0.023 0.463 9 P HA 0.005 4.399 4.420 -0.043 0.000 0.247 9 P C -0.480 176.797 177.300 -0.039 0.000 1.225 9 P CA 0.104 63.177 63.100 -0.045 0.000 0.768 9 P CB 0.101 31.772 31.700 -0.048 0.000 1.020 10 G N -2.463 106.313 108.800 -0.041 0.000 2.526 10 G HA2 -0.334 3.607 3.960 -0.031 0.000 0.225 10 G HA3 -0.334 3.601 3.960 -0.042 0.000 0.225 10 G C -0.487 174.406 174.900 -0.012 0.000 1.120 10 G CA -0.347 44.734 45.100 -0.032 0.000 0.904 10 G HN 0.026 8.173 8.290 -0.047 0.114 0.498 11 I N -0.536 120.034 120.570 -0.001 0.000 2.683 11 I HA -0.219 3.960 4.170 0.016 0.000 0.286 11 I C 0.239 176.375 176.117 0.032 0.000 1.175 11 I CA 0.637 61.950 61.300 0.022 0.000 1.429 11 I CB 0.755 38.782 38.000 0.045 0.000 1.371 11 I HN -0.410 7.795 8.210 -0.007 0.000 0.569 12 E N 5.395 125.615 120.200 0.034 0.000 2.330 12 E HA 0.035 4.405 4.350 0.034 0.000 0.200 12 E C -0.835 175.794 176.600 0.049 0.000 0.922 12 E CA 0.862 57.283 56.400 0.036 0.000 0.935 12 E CB 1.294 31.010 29.700 0.026 0.000 0.917 12 E HN 0.347 8.725 8.360 0.031 0.000 0.491 13 K N -3.341 117.092 120.400 0.054 0.000 2.395 13 K HA 0.491 4.971 4.320 0.065 -0.120 0.247 13 K C -1.099 175.548 176.600 0.079 0.000 0.973 13 K CA -1.393 54.931 56.287 0.062 0.000 0.828 13 K CB 3.406 35.938 32.500 0.052 0.000 1.272 13 K HN -0.650 7.629 8.250 0.049 0.000 0.439 14 L N -1.517 119.760 121.223 0.090 0.000 2.286 14 L HA 0.313 4.726 4.340 0.123 0.000 0.265 14 L C 0.193 177.120 176.870 0.095 0.000 1.012 14 L CA -1.789 53.120 54.840 0.114 0.000 0.818 14 L CB 3.660 45.805 42.059 0.144 0.000 1.337 14 L HN 0.881 9.037 8.230 0.083 0.124 0.438 15 R N -0.434 120.130 120.500 0.106 0.000 2.323 15 R HA -0.088 4.331 4.340 0.011 -0.072 0.198 15 R C 0.377 176.710 176.300 0.056 0.000 0.988 15 R CA 0.120 56.245 56.100 0.041 0.000 1.041 15 R CB -0.296 29.993 30.300 -0.019 0.000 0.926 15 R HN 0.476 8.730 8.270 0.151 0.107 0.476 16 R N -2.517 118.045 120.500 0.104 0.000 3.536 16 R HA -0.381 4.038 4.340 0.132 0.000 0.556 16 R C -0.190 176.149 176.300 0.066 0.000 0.246 16 R CA 2.456 58.615 56.100 0.098 0.000 1.276 16 R CB -1.133 29.212 30.300 0.075 0.000 0.726 16 R HN -0.098 8.162 8.270 0.126 0.086 0.489 17 G N -3.800 105.026 108.800 0.043 0.000 3.038 17 G HA2 0.004 3.963 3.960 -0.002 0.000 0.168 17 G HA3 0.004 3.979 3.960 0.026 0.000 0.168 17 G C -0.987 173.942 174.900 0.049 0.000 1.559 17 G CA -0.006 45.109 45.100 0.025 0.000 0.990 17 G HN -0.186 8.131 8.290 0.046 0.000 0.765 18 D N 1.609 122.027 120.400 0.030 0.000 2.203 18 D HA -0.239 4.420 4.640 0.032 0.000 0.199 18 D C 0.953 177.282 176.300 0.049 0.000 0.997 18 D CA 2.273 56.293 54.000 0.034 0.000 0.863 18 D CB 0.111 40.923 40.800 0.020 0.000 0.928 18 D HN 0.187 8.567 8.370 0.017 0.000 0.458 19 G N -2.592 106.235 108.800 0.045 0.000 3.554 19 G HA2 0.106 4.088 3.960 0.038 0.000 0.168 19 G HA3 0.106 4.094 3.960 0.047 0.000 0.168 19 G C -2.539 172.380 174.900 0.032 0.000 1.271 19 G CA 0.011 45.135 45.100 0.041 0.000 1.339 19 G HN -0.259 8.021 8.290 0.041 0.034 0.731 20 E N -0.096 120.126 120.200 0.036 0.000 2.408 20 E HA 0.607 5.127 4.350 0.045 -0.144 0.275 20 E C -1.615 175.015 176.600 0.049 0.000 0.935 20 E CA -1.054 55.371 56.400 0.042 0.000 0.775 20 E CB 4.579 34.302 29.700 0.039 0.000 1.277 20 E HN -0.072 8.310 8.360 0.037 0.000 0.455 21 V N 1.724 121.674 119.914 0.059 0.000 2.888 21 V HA 0.231 4.382 4.120 0.053 0.000 0.309 21 V C -1.751 174.382 176.094 0.065 0.000 1.114 21 V CA -1.729 60.607 62.300 0.061 0.000 0.940 21 V CB 4.690 36.554 31.823 0.068 0.000 1.021 21 V HN 0.906 9.026 8.190 0.066 0.110 0.426 22 E N 5.821 126.056 120.200 0.057 0.000 2.418 22 E HA -0.119 4.379 4.350 0.054 -0.115 0.261 22 E C 1.246 177.886 176.600 0.066 0.000 1.070 22 E CA 1.594 58.027 56.400 0.056 0.000 0.931 22 E CB 0.175 29.903 29.700 0.046 0.000 0.954 22 E HN 0.430 8.821 8.360 0.052 0.000 0.439 23 V N 2.986 122.940 119.914 0.066 0.000 2.667 23 V HA -0.374 3.801 4.120 0.092 0.000 0.252 23 V C 1.403 177.539 176.094 0.070 0.000 1.065 23 V CA 4.045 66.391 62.300 0.077 0.000 1.083 23 V CB -0.558 31.309 31.823 0.073 0.000 0.692 23 V HN 0.918 9.062 8.190 0.058 0.080 0.468 24 K N -1.012 119.421 120.400 0.056 0.000 2.218 24 K HA -0.426 3.922 4.320 0.047 0.000 0.205 24 K C 1.719 178.354 176.600 0.058 0.000 1.046 24 K CA 3.029 59.346 56.287 0.050 0.000 0.933 24 K CB -1.257 31.267 32.500 0.040 0.000 0.728 24 K HN 0.194 8.447 8.250 0.051 0.027 0.454 25 S N -0.293 115.446 115.700 0.065 0.000 2.500 25 S HA -0.171 4.338 4.470 0.066 0.000 0.239 25 S C 0.253 174.904 174.600 0.084 0.000 0.989 25 S CA 2.332 60.575 58.200 0.072 0.000 0.951 25 S CB 0.008 63.254 63.200 0.077 0.000 0.759 25 S HN -0.733 7.577 8.310 0.065 0.039 0.523 26 L N -0.210 121.065 121.223 0.087 0.000 3.030 26 L HA 0.272 4.675 4.340 0.105 0.000 0.252 26 L C -1.536 175.386 176.870 0.087 0.000 1.316 26 L CA -1.093 53.806 54.840 0.098 0.000 0.975 26 L CB -0.513 41.613 42.059 0.113 0.000 1.357 26 L HN -0.272 7.815 8.230 0.082 0.192 0.534 27 A N 0.761 123.624 122.820 0.072 0.000 2.736 27 A HA 0.226 4.581 4.320 0.058 0.000 0.335 27 A C 0.058 177.676 177.584 0.057 0.000 1.446 27 A CA -0.373 51.699 52.037 0.058 0.000 1.028 27 A CB -0.817 18.211 19.000 0.046 0.000 1.154 27 A HN -0.337 7.796 8.150 0.071 0.060 0.507 28 G N 2.216 111.054 108.800 0.063 0.000 2.683 28 G HA2 -0.263 3.727 3.960 0.051 0.000 0.234 28 G HA3 -0.263 3.817 3.960 0.059 -0.085 0.234 28 G C -2.000 172.947 174.900 0.077 0.000 1.135 28 G CA -0.041 45.095 45.100 0.061 0.000 0.975 28 G HN 0.239 8.570 8.290 0.069 0.000 0.511 29 K N -3.281 117.178 120.400 0.099 0.000 2.499 29 K HA 0.151 4.544 4.320 0.123 0.000 0.277 29 K C -2.391 174.301 176.600 0.154 0.000 1.025 29 K CA -1.846 54.519 56.287 0.130 0.000 0.900 29 K CB 2.290 34.877 32.500 0.144 0.000 1.494 29 K HN -0.832 7.477 8.250 0.098 0.000 0.442 30 L N 2.543 123.897 121.223 0.218 0.000 2.270 30 L HA 0.437 5.077 4.340 0.122 -0.227 0.286 30 L C -1.469 175.556 176.870 0.258 0.000 1.059 30 L CA -0.424 54.550 54.840 0.222 0.000 0.839 30 L CB 0.186 42.453 42.059 0.347 0.000 1.221 30 L HN 0.489 8.870 8.230 0.251 0.000 0.431 31 V N 6.961 126.941 119.914 0.110 0.000 2.539 31 V HA 0.747 5.227 4.120 0.160 -0.264 0.292 31 V C -0.799 175.206 176.094 -0.148 0.000 1.045 31 V CA -2.392 59.937 62.300 0.048 0.000 0.945 31 V CB 1.078 32.899 31.823 -0.002 0.000 0.993 31 V HN 0.247 8.483 8.190 0.078 0.000 0.464 32 F N 4.133 123.920 119.950 -0.272 0.000 2.575 32 F HA 0.612 5.201 4.527 -0.086 -0.113 0.330 32 F C -0.720 174.732 175.800 -0.579 0.000 1.056 32 F CA -1.375 56.469 58.000 -0.260 0.000 0.964 32 F CB 4.569 43.464 39.000 -0.176 0.000 1.258 32 F HN -0.252 8.050 8.300 0.003 0.000 0.484 33 F N -1.531 118.447 119.950 0.048 0.000 2.745 33 F HA 0.511 5.358 4.527 0.127 -0.245 0.343 33 F C -1.103 174.688 175.800 -0.015 0.000 1.196 33 F CA -1.297 56.737 58.000 0.057 0.000 1.021 33 F CB 3.005 42.081 39.000 0.128 0.000 1.297 33 F HN 1.166 9.429 8.300 0.133 0.117 0.486 34 Y N 5.298 125.639 120.300 0.067 0.000 2.350 34 Y HA 0.268 4.879 4.550 -0.137 -0.143 0.340 34 Y C -1.883 174.122 175.900 0.175 0.000 1.006 34 Y CA -1.295 56.790 58.100 -0.026 0.000 1.166 34 Y CB 2.048 40.408 38.460 -0.166 0.000 1.168 34 Y HN 0.237 8.647 8.280 0.217 0.000 0.502 35 F N 8.782 128.489 119.950 -0.406 0.000 2.410 35 F HA 0.990 5.681 4.527 -0.201 -0.284 0.349 35 F C -0.456 175.083 175.800 -0.434 0.000 1.117 35 F CA -2.977 54.797 58.000 -0.376 0.000 1.104 35 F CB 0.752 39.443 39.000 -0.514 0.000 1.122 35 F HN -0.332 7.701 8.300 -0.446 0.000 0.483 36 S N 0.919 116.580 115.700 -0.065 0.000 2.656 36 S HA 0.140 4.474 4.470 -0.227 0.000 0.265 36 S C -3.158 171.389 174.600 -0.089 0.000 1.132 36 S CA -0.867 57.300 58.200 -0.055 0.000 0.819 36 S CB 1.687 65.021 63.200 0.223 0.000 1.119 36 S HN -0.008 8.254 8.310 -0.080 0.000 0.476 37 A N -1.531 121.105 122.820 -0.308 0.000 2.527 37 A HA 0.497 4.769 4.320 -0.343 -0.157 0.293 37 A C -0.255 177.015 177.584 -0.523 0.000 1.117 37 A CA -1.211 50.496 52.037 -0.550 0.000 0.723 37 A CB 3.520 21.816 19.000 -1.174 0.000 1.313 37 A HN 0.235 8.206 8.150 -0.298 0.000 0.411 38 S N 1.846 117.330 115.700 -0.359 0.000 2.428 38 S HA -0.063 4.554 4.470 0.245 0.000 0.230 38 S C 0.710 175.368 174.600 0.096 0.000 1.014 38 S CA 2.294 60.530 58.200 0.060 0.000 0.957 38 S CB 0.256 63.627 63.200 0.285 0.000 0.784 38 S HN 0.265 8.731 8.310 -0.294 -0.332 0.499 39 W N -2.270 119.126 121.300 0.161 0.000 3.290 39 W HA 0.217 4.955 4.660 0.129 0.000 0.287 39 W C -0.441 176.156 176.519 0.131 0.000 1.288 39 W CA -1.358 56.068 57.345 0.135 0.000 1.725 39 W CB -1.286 28.246 29.460 0.119 0.000 1.103 39 W HN -0.689 7.246 8.180 -0.626 -0.131 0.670 40 C N 0.172 119.387 119.300 -0.142 0.000 2.746 40 C HA -0.018 4.407 4.460 -0.059 0.000 0.403 40 C C 0.255 175.329 174.990 0.140 0.000 1.270 40 C CA -1.893 57.083 59.018 -0.070 0.000 1.978 40 C CB -1.227 26.410 27.740 -0.171 0.000 2.724 40 C HN -0.561 7.247 8.230 -0.381 0.194 0.678 41 P HA -0.054 4.465 4.420 0.164 0.000 0.214 41 P C -1.292 176.076 177.300 0.113 0.000 1.163 41 P CA 1.907 65.091 63.100 0.142 0.000 0.883 41 P CB -1.690 30.082 31.700 0.120 0.000 0.788 42 P HA -0.024 4.452 4.420 0.093 0.000 0.209 42 P C 0.363 177.732 177.300 0.116 0.000 1.203 42 P CA 0.760 63.922 63.100 0.104 0.000 0.916 42 P CB 0.361 32.131 31.700 0.116 0.000 0.763 43 C N -2.278 117.103 119.300 0.135 0.000 4.092 43 C HA -0.253 4.331 4.460 0.206 0.000 0.297 43 C C -1.337 173.734 174.990 0.135 0.000 1.475 43 C CA 0.453 59.568 59.018 0.162 0.000 2.043 43 C CB -2.506 25.329 27.740 0.159 0.000 1.289 43 C HN -0.053 8.256 8.230 0.132 0.000 0.755 44 R N -2.534 118.037 120.500 0.119 0.000 3.107 44 R HA 0.138 4.520 4.340 0.071 0.000 0.251 44 R C -1.119 175.226 176.300 0.075 0.000 1.818 44 R CA -0.482 55.667 56.100 0.082 0.000 1.228 44 R CB 0.748 31.087 30.300 0.064 0.000 1.459 44 R HN -0.285 8.028 8.270 0.133 0.037 0.520 45 G N 2.203 111.049 108.800 0.076 0.000 4.020 45 G HA2 -0.168 3.815 3.960 0.039 0.000 0.195 45 G HA3 -0.168 3.796 3.960 0.007 0.000 0.195 45 G C -1.432 173.502 174.900 0.057 0.000 1.819 45 G CA -0.025 45.101 45.100 0.043 0.000 1.109 45 G HN -0.220 8.119 8.290 0.082 0.000 0.385 46 F N 5.199 125.154 119.950 0.008 0.000 2.566 46 F HA 0.356 4.855 4.527 -0.048 0.000 0.349 46 F C -0.765 174.966 175.800 -0.116 0.000 1.245 46 F CA -1.091 56.887 58.000 -0.036 0.000 1.169 46 F CB -1.340 37.689 39.000 0.048 0.000 1.470 46 F HN -0.101 8.363 8.300 0.274 0.000 0.634 47 T N 4.276 118.946 114.554 0.193 0.000 3.908 47 T HA 0.147 4.560 4.350 0.104 0.000 0.282 47 T C -1.973 172.859 174.700 0.221 0.000 0.854 47 T CA 1.374 63.578 62.100 0.174 0.000 1.194 47 T CB -0.420 68.535 68.868 0.144 0.000 0.975 47 T HN -0.339 7.977 8.240 0.127 0.000 0.426 48 P HA 0.073 4.555 4.420 0.105 0.000 0.237 48 P C 0.843 178.194 177.300 0.085 0.000 1.178 48 P CA 1.642 64.793 63.100 0.085 0.000 0.766 48 P CB -0.127 31.583 31.700 0.017 0.000 0.876 49 Q N -1.079 118.753 119.800 0.054 0.000 2.096 49 Q HA -0.197 4.159 4.340 0.026 0.000 0.197 49 Q C 1.894 177.956 176.000 0.103 0.000 0.964 49 Q CA 3.033 58.847 55.803 0.018 0.000 0.838 49 Q CB -0.221 28.433 28.738 -0.141 0.000 0.906 49 Q HN 0.085 8.308 8.270 0.050 0.078 0.444 50 L N 0.122 121.405 121.223 0.099 0.000 2.013 50 L HA -0.317 4.064 4.340 0.069 0.000 0.212 50 L C 1.974 178.921 176.870 0.127 0.000 1.073 50 L CA 3.111 57.978 54.840 0.045 0.000 0.753 50 L CB -0.816 41.132 42.059 -0.184 0.000 0.890 50 L HN -0.628 7.658 8.230 0.092 0.000 0.432 51 I N -2.359 118.342 120.570 0.219 0.000 2.226 51 I HA -0.476 3.834 4.170 0.233 0.000 0.245 51 I C 2.363 178.604 176.117 0.207 0.000 1.100 51 I CA 3.084 64.517 61.300 0.221 0.000 1.374 51 I CB -1.568 36.540 38.000 0.180 0.000 1.057 51 I HN -0.535 7.839 8.210 0.272 0.000 0.413 52 E N 0.626 120.936 120.200 0.185 0.000 2.051 52 E HA -0.323 4.119 4.350 0.155 0.000 0.192 52 E C 2.677 179.435 176.600 0.262 0.000 0.991 52 E CA 3.117 59.626 56.400 0.181 0.000 0.799 52 E CB -0.319 29.460 29.700 0.132 0.000 0.748 52 E HN -0.695 7.763 8.360 0.164 0.000 0.449 53 F N 1.148 121.188 119.950 0.150 0.000 2.134 53 F HA -0.352 4.264 4.527 0.149 0.000 0.299 53 F C 2.113 178.140 175.800 0.378 0.000 1.097 53 F CA 2.872 60.992 58.000 0.200 0.000 1.264 53 F CB -0.010 39.082 39.000 0.154 0.000 1.001 53 F HN 0.127 8.649 8.300 0.370 0.000 0.479 54 Y N -1.947 118.285 120.300 -0.114 0.000 2.206 54 Y HA -0.365 4.138 4.550 -0.078 0.000 0.292 54 Y C 1.837 177.893 175.900 0.260 0.000 1.123 54 Y CA 2.287 60.350 58.100 -0.061 0.000 1.142 54 Y CB -0.135 38.178 38.460 -0.244 0.000 1.006 54 Y HN 0.104 8.610 8.280 0.377 0.000 0.518 55 D N -2.501 118.095 120.400 0.327 0.000 2.218 55 D HA -0.255 4.570 4.640 0.309 0.000 0.204 55 D C 1.684 178.113 176.300 0.214 0.000 0.976 55 D CA 2.511 56.669 54.000 0.263 0.000 0.853 55 D CB -0.324 40.590 40.800 0.191 0.000 0.939 55 D HN 0.402 8.828 8.370 0.304 0.126 0.481 56 K N -3.438 117.093 120.400 0.218 0.000 2.305 56 K HA -0.039 4.384 4.320 0.172 0.000 0.199 56 K C 0.498 177.285 176.600 0.312 0.000 1.047 56 K CA 0.873 57.295 56.287 0.224 0.000 0.976 56 K CB 0.215 32.854 32.500 0.232 0.000 0.765 56 K HN -0.440 7.915 8.250 0.229 0.032 0.474 57 F N -1.998 117.919 119.950 -0.055 0.000 2.856 57 F HA 0.131 4.549 4.527 -0.182 0.000 0.338 57 F C 0.416 175.973 175.800 -0.406 0.000 1.100 57 F CA -0.909 56.961 58.000 -0.218 0.000 1.150 57 F CB 1.482 40.320 39.000 -0.269 0.000 1.101 57 F HN -0.620 7.694 8.300 0.263 0.143 0.548 58 H N 2.245 121.206 119.070 -0.181 0.000 2.457 58 H HA -0.349 3.738 4.556 -0.782 0.000 0.297 58 H C 1.666 176.786 175.328 -0.347 0.000 1.092 58 H CA 4.507 60.383 56.048 -0.287 0.000 1.309 58 H CB -0.152 29.673 29.762 0.104 0.000 1.382 58 H HN 0.641 8.973 8.280 0.210 0.074 0.535 59 E N -1.781 118.111 120.200 -0.514 0.000 2.031 59 E HA -0.308 3.658 4.350 -0.641 0.000 0.193 59 E C 1.058 177.352 176.600 -0.511 0.000 0.994 59 E CA 2.656 58.736 56.400 -0.535 0.000 0.800 59 E CB -1.027 28.451 29.700 -0.370 0.000 0.752 59 E HN 0.432 8.562 8.360 -0.324 0.036 0.447 60 S N -1.533 113.816 115.700 -0.586 0.000 2.439 60 S HA -0.102 4.113 4.470 -0.425 0.000 0.224 60 S C 1.661 175.926 174.600 -0.558 0.000 1.029 60 S CA 1.464 59.332 58.200 -0.553 0.000 0.946 60 S CB 0.561 63.346 63.200 -0.692 0.000 0.797 60 S HN -0.562 7.348 8.310 -0.666 0.000 0.504 61 K N -0.772 119.181 120.400 -0.745 0.000 2.186 61 K HA -0.047 3.810 4.320 -0.772 0.000 0.202 61 K C -0.458 175.676 176.600 -0.777 0.000 1.052 61 K CA 0.398 56.105 56.287 -0.965 0.000 0.965 61 K CB 0.701 32.138 32.500 -1.772 0.000 0.746 61 K HN -0.005 7.664 8.250 -0.792 0.106 0.457 62 N N -0.804 117.547 118.700 -0.582 0.000 2.667 62 N HA -0.410 4.463 4.740 0.027 -0.116 0.263 62 N C -1.561 173.980 175.510 0.052 0.000 1.038 62 N CA 1.139 54.101 53.050 -0.145 0.000 0.749 62 N CB -1.184 37.215 38.487 -0.146 0.000 0.892 62 N HN -0.029 7.827 8.380 -0.653 0.132 0.546 63 F N -6.062 113.924 119.950 0.061 0.000 2.639 63 F HA 0.342 4.921 4.527 0.086 0.000 0.339 63 F C -1.959 173.911 175.800 0.118 0.000 1.071 63 F CA -3.248 54.755 58.000 0.005 0.000 0.994 63 F CB 1.502 40.390 39.000 -0.187 0.000 1.341 63 F HN -0.824 7.565 8.300 0.149 0.000 0.498 64 E N -0.210 120.320 120.200 0.550 0.000 2.331 64 E HA 0.304 4.860 4.350 0.343 0.000 0.275 64 E C -2.309 174.424 176.600 0.221 0.000 0.895 64 E CA -1.372 55.238 56.400 0.351 0.000 0.753 64 E CB 4.125 33.936 29.700 0.184 0.000 1.216 64 E HN -0.183 8.507 8.360 0.550 0.000 0.434 65 V N 4.479 124.356 119.914 -0.061 0.000 2.459 65 V HA -0.036 3.956 4.120 -0.214 0.000 0.295 65 V C -1.805 174.155 176.094 -0.223 0.000 1.029 65 V CA -0.456 61.660 62.300 -0.306 0.000 0.874 65 V CB 1.809 33.187 31.823 -0.742 0.000 0.985 65 V HN 0.386 8.568 8.190 -0.014 0.000 0.438 66 V N 5.406 125.114 119.914 -0.344 0.000 2.630 66 V HA 0.742 5.159 4.120 0.050 -0.267 0.305 66 V C -1.305 174.755 176.094 -0.056 0.000 1.046 66 V CA -3.006 59.182 62.300 -0.187 0.000 0.934 66 V CB 1.960 33.549 31.823 -0.390 0.000 1.003 66 V HN 0.624 8.411 8.190 -0.487 0.110 0.451 67 F N 6.500 126.492 119.950 0.070 0.000 2.411 67 F HA 0.378 4.945 4.527 0.065 0.000 0.352 67 F C -1.920 174.093 175.800 0.356 0.000 1.123 67 F CA -1.591 56.524 58.000 0.192 0.000 1.044 67 F CB 2.471 41.770 39.000 0.500 0.000 1.135 67 F HN 0.110 8.609 8.300 0.502 0.103 0.461 68 C N 9.640 128.702 119.300 -0.396 0.000 2.239 68 C HA 0.269 4.536 4.460 -0.323 0.000 0.323 68 C C -0.527 173.912 174.990 -0.919 0.000 1.205 68 C CA -0.560 58.174 59.018 -0.473 0.000 1.584 68 C CB 1.973 29.581 27.740 -0.219 0.000 2.201 68 C HN 0.516 8.649 8.230 -0.162 0.000 0.475 69 T N 5.640 119.674 114.554 -0.867 0.000 2.795 69 T HA 0.031 4.166 4.350 -0.567 -0.126 0.314 69 T C -0.647 173.958 174.700 -0.158 0.000 1.069 69 T CA 1.735 63.571 62.100 -0.440 0.000 1.071 69 T CB 0.697 69.572 68.868 0.013 0.000 0.988 69 T HN 0.443 8.320 8.240 -0.604 0.000 0.543 70 W N 1.979 123.122 121.300 -0.261 0.000 1.190 70 W HA 0.149 4.686 4.660 -0.205 0.000 0.276 70 W C -1.925 174.597 176.519 0.004 0.000 0.867 70 W CA -0.708 56.524 57.345 -0.188 0.000 2.129 70 W CB 1.469 30.800 29.460 -0.215 0.000 1.207 70 W HN 0.084 8.305 8.180 0.068 0.000 0.477 71 D N -0.532 120.001 120.400 0.222 0.000 2.442 71 D HA 0.187 5.407 4.640 0.968 0.000 0.254 71 D C -0.680 175.841 176.300 0.367 0.000 1.069 71 D CA -0.532 53.793 54.000 0.541 0.000 1.017 71 D CB 1.688 42.828 40.800 0.567 0.000 1.172 71 D HN -0.837 7.613 8.370 0.133 0.000 0.561 72 E N -2.212 118.216 120.200 0.379 0.000 2.340 72 E HA -0.075 4.366 4.350 0.150 0.000 0.198 72 E C 0.194 176.933 176.600 0.231 0.000 0.961 72 E CA 0.793 57.313 56.400 0.200 0.000 0.905 72 E CB 0.584 30.330 29.700 0.076 0.000 0.884 72 E HN 0.026 8.693 8.360 0.512 0.000 0.491 73 E N -0.260 120.086 120.200 0.243 0.000 2.244 73 E HA 0.137 4.551 4.350 0.106 0.000 0.266 73 E C 0.221 176.934 176.600 0.187 0.000 0.914 73 E CA -1.392 55.104 56.400 0.160 0.000 0.794 73 E CB 1.889 31.656 29.700 0.112 0.000 1.210 73 E HN -0.350 8.192 8.360 0.303 0.000 0.414 74 E N 3.049 123.237 120.200 -0.020 0.000 2.208 74 E HA -0.260 4.305 4.350 0.359 0.000 0.193 74 E C 0.991 177.763 176.600 0.287 0.000 0.988 74 E CA 2.786 59.254 56.400 0.114 0.000 0.828 74 E CB -0.032 29.539 29.700 -0.214 0.000 0.763 74 E HN 0.449 8.717 8.360 -0.153 0.000 0.478 75 D N -1.637 118.858 120.400 0.157 0.000 2.182 75 D HA -0.260 4.433 4.640 0.089 0.000 0.201 75 D C 2.136 178.547 176.300 0.185 0.000 0.986 75 D CA 3.421 57.499 54.000 0.131 0.000 0.847 75 D CB -0.574 40.282 40.800 0.094 0.000 0.942 75 D HN 0.156 8.557 8.370 0.101 0.030 0.467 76 G N -1.338 107.638 108.800 0.294 0.000 2.425 76 G HA2 -0.177 4.046 3.960 0.437 0.000 0.213 76 G HA3 -0.177 3.959 3.960 0.292 0.000 0.213 76 G C 0.944 176.067 174.900 0.370 0.000 1.201 76 G CA 1.478 46.787 45.100 0.348 0.000 0.799 76 G HN -0.652 7.800 8.290 0.315 0.027 0.534 77 F N 2.160 122.287 119.950 0.295 0.000 2.234 77 F HA -0.297 4.460 4.527 0.385 0.000 0.299 77 F C 0.685 176.770 175.800 0.475 0.000 1.087 77 F CA 0.737 58.979 58.000 0.403 0.000 1.340 77 F CB -0.646 38.633 39.000 0.466 0.000 1.031 77 F HN -0.954 7.753 8.300 0.678 0.000 0.500 78 A N 0.339 123.002 122.820 -0.261 0.000 1.865 78 A HA -0.361 3.711 4.320 -0.413 0.000 0.217 78 A C 2.106 179.341 177.584 -0.580 0.000 1.191 78 A CA 3.421 55.222 52.037 -0.394 0.000 0.623 78 A CB -1.210 17.744 19.000 -0.076 0.000 0.826 78 A HN 0.706 8.849 8.150 0.201 0.128 0.444 79 G N -3.977 104.663 108.800 -0.267 0.000 2.598 79 G HA2 -0.192 3.681 3.960 -0.145 0.000 0.215 79 G HA3 -0.192 3.522 3.960 -0.409 0.000 0.215 79 G C 0.130 174.874 174.900 -0.259 0.000 1.131 79 G CA 0.814 45.746 45.100 -0.279 0.000 0.785 79 G HN -0.624 7.610 8.290 -0.094 0.000 0.539 80 Y N 1.450 121.592 120.300 -0.263 0.000 2.243 80 Y HA -0.273 4.180 4.550 -0.162 0.000 0.293 80 Y C 1.333 177.052 175.900 -0.302 0.000 1.124 80 Y CA 2.922 60.908 58.100 -0.190 0.000 1.159 80 Y CB 1.146 39.603 38.460 -0.006 0.000 1.008 80 Y HN -0.828 7.343 8.280 0.001 0.109 0.527 81 F N -2.531 117.292 119.950 -0.212 0.000 2.661 81 F HA -0.062 4.249 4.527 -0.360 0.000 0.298 81 F C -0.118 175.496 175.800 -0.310 0.000 1.137 81 F CA -0.121 57.705 58.000 -0.291 0.000 1.454 81 F CB -0.792 38.080 39.000 -0.213 0.000 1.103 81 F HN 0.119 8.228 8.300 -0.154 0.099 0.577 82 A N -1.097 121.151 122.820 -0.954 0.000 2.084 82 A HA -0.290 3.526 4.320 -0.839 0.000 0.221 82 A C 0.341 177.682 177.584 -0.405 0.000 1.161 82 A CA 2.309 53.908 52.037 -0.729 0.000 0.653 82 A CB -0.335 18.303 19.000 -0.603 0.000 0.802 82 A HN -0.543 6.862 8.150 -0.981 0.155 0.457 83 K N -4.915 115.234 120.400 -0.417 0.000 2.290 83 K HA 0.168 4.308 4.320 -0.300 0.000 0.225 83 K C 0.455 176.775 176.600 -0.466 0.000 1.060 83 K CA -0.519 55.540 56.287 -0.381 0.000 0.903 83 K CB 1.101 33.370 32.500 -0.384 0.000 1.158 83 K HN -0.705 7.209 8.250 -0.482 0.048 0.460 84 M N 0.337 119.512 119.600 -0.707 0.000 2.273 84 M HA -0.122 3.602 4.480 -1.261 0.000 0.424 84 M C -0.947 174.807 176.300 -0.910 0.000 1.461 84 M CA 0.322 54.886 55.300 -1.227 0.000 0.819 84 M CB -0.688 30.754 32.600 -1.931 0.000 2.023 84 M HN -0.154 7.715 8.290 -0.702 0.000 0.510 85 P HA 0.101 4.385 4.420 -0.225 0.000 0.222 85 P C -0.814 176.383 177.300 -0.172 0.000 1.157 85 P CA 0.655 63.566 63.100 -0.316 0.000 0.816 85 P CB 0.374 31.969 31.700 -0.175 0.000 0.813 86 W N -2.401 118.905 121.300 0.010 0.000 2.275 86 W HA -0.211 4.453 4.660 0.007 0.000 0.353 86 W C -0.416 176.147 176.519 0.074 0.000 1.277 86 W CA -0.869 56.489 57.345 0.022 0.000 1.347 86 W CB -0.696 28.762 29.460 -0.003 0.000 1.220 86 W HN -0.710 7.229 8.180 -0.402 0.000 0.613 87 L N 0.973 122.441 121.223 0.409 0.000 2.319 87 L HA 0.056 4.629 4.340 0.265 -0.073 0.280 87 L C -0.646 176.486 176.870 0.437 0.000 1.099 87 L CA -0.182 54.851 54.840 0.321 0.000 0.828 87 L CB -0.122 42.060 42.059 0.205 0.000 1.150 87 L HN -0.250 8.183 8.230 0.338 0.000 0.442 88 A N 2.874 125.956 122.820 0.436 0.000 2.355 88 A HA 0.416 5.167 4.320 0.551 -0.100 0.317 88 A C -1.185 176.616 177.584 0.361 0.000 1.094 88 A CA -1.933 50.426 52.037 0.537 0.000 0.764 88 A CB 2.939 22.431 19.000 0.821 0.000 1.230 88 A HN 0.253 8.602 8.150 0.332 0.000 0.448 89 V N 4.367 124.466 119.914 0.308 0.000 2.599 89 V HA -0.023 4.201 4.120 0.173 0.000 0.300 89 V C -1.191 174.987 176.094 0.140 0.000 1.034 89 V CA -1.290 61.121 62.300 0.184 0.000 1.115 89 V CB -0.577 31.315 31.823 0.115 0.000 0.934 89 V HN -0.168 8.224 8.190 0.337 0.000 0.485 90 P HA 0.148 4.683 4.420 0.193 0.000 0.272 90 P C 0.104 177.422 177.300 0.029 0.000 1.223 90 P CA -0.917 62.250 63.100 0.112 0.000 0.784 90 P CB 1.000 32.759 31.700 0.098 0.000 0.923 91 F N 3.143 123.009 119.950 -0.141 0.000 2.225 91 F HA -0.470 3.838 4.527 -0.365 0.000 0.302 91 F C 1.381 177.117 175.800 -0.107 0.000 1.068 91 F CA 3.029 60.896 58.000 -0.222 0.000 1.327 91 F CB 0.129 39.039 39.000 -0.150 0.000 1.043 91 F HN 0.375 8.827 8.300 0.252 0.000 0.506 92 A N -3.042 119.816 122.820 0.063 0.000 1.948 92 A HA -0.356 3.989 4.320 0.042 0.000 0.220 92 A C 0.669 178.197 177.584 -0.093 0.000 1.177 92 A CA 2.356 54.398 52.037 0.008 0.000 0.636 92 A CB -0.454 18.572 19.000 0.043 0.000 0.815 92 A HN 0.370 8.565 8.150 0.135 0.036 0.449 93 Q N -4.281 115.450 119.800 -0.116 0.000 2.186 93 Q HA 0.292 4.555 4.340 -0.129 0.000 0.241 93 Q C 0.843 176.712 176.000 -0.219 0.000 0.849 93 Q CA -1.136 54.587 55.803 -0.133 0.000 1.053 93 Q CB -0.159 28.540 28.738 -0.065 0.000 1.146 93 Q HN -0.105 7.993 8.270 -0.086 0.120 0.475 94 S N 1.315 116.790 115.700 -0.375 0.000 2.440 94 S HA -0.389 3.840 4.470 -0.401 0.000 0.238 94 S C 1.129 175.494 174.600 -0.392 0.000 1.010 94 S CA 3.806 61.713 58.200 -0.489 0.000 0.972 94 S CB -0.251 62.401 63.200 -0.912 0.000 0.774 94 S HN 0.005 7.869 8.310 -0.430 0.187 0.501 95 E N 1.188 121.196 120.200 -0.320 0.000 2.118 95 E HA -0.352 3.841 4.350 -0.261 0.000 0.195 95 E C 1.704 178.187 176.600 -0.195 0.000 0.992 95 E CA 2.665 58.921 56.400 -0.240 0.000 0.804 95 E CB -0.730 28.864 29.700 -0.177 0.000 0.741 95 E HN 0.095 8.227 8.360 -0.315 0.039 0.458 96 A N -0.756 121.960 122.820 -0.172 0.000 1.908 96 A HA -0.237 4.024 4.320 -0.097 0.000 0.218 96 A C 1.612 179.105 177.584 -0.152 0.000 1.181 96 A CA 3.158 55.118 52.037 -0.129 0.000 0.627 96 A CB -0.627 18.312 19.000 -0.103 0.000 0.818 96 A HN -0.179 7.740 8.150 -0.179 0.124 0.445 97 V N -1.784 117.987 119.914 -0.238 0.000 2.469 97 V HA -0.384 3.528 4.120 -0.348 0.000 0.251 97 V C 2.061 177.956 176.094 -0.332 0.000 1.064 97 V CA 2.997 65.079 62.300 -0.362 0.000 1.066 97 V CB -0.688 30.847 31.823 -0.480 0.000 0.667 97 V HN -0.626 7.312 8.190 -0.253 0.101 0.461 98 Q N -1.685 117.937 119.800 -0.296 0.000 2.083 98 Q HA -0.235 3.889 4.340 -0.359 0.000 0.198 98 Q C 2.537 178.473 176.000 -0.107 0.000 0.969 98 Q CA 3.030 58.676 55.803 -0.262 0.000 0.838 98 Q CB -0.376 28.201 28.738 -0.269 0.000 0.900 98 Q HN -0.722 7.249 8.270 -0.292 0.124 0.436 99 K N -0.649 119.704 120.400 -0.080 0.000 2.137 99 K HA -0.093 4.211 4.320 -0.027 0.000 0.202 99 K C 2.603 179.223 176.600 0.033 0.000 1.052 99 K CA 0.937 57.212 56.287 -0.021 0.000 0.961 99 K CB -0.033 32.457 32.500 -0.017 0.000 0.741 99 K HN -0.673 7.435 8.250 -0.113 0.074 0.452 100 L N 0.122 121.360 121.223 0.025 0.000 2.081 100 L HA -0.288 3.958 4.340 -0.156 0.000 0.212 100 L C 1.493 178.418 176.870 0.091 0.000 1.080 100 L CA 2.418 57.258 54.840 0.001 0.000 0.754 100 L CB -0.706 41.423 42.059 0.116 0.000 0.893 100 L HN 0.755 8.847 8.230 -0.019 0.126 0.433 101 S N -2.042 113.890 115.700 0.386 0.000 2.370 101 S HA -0.427 4.397 4.470 0.589 0.000 0.226 101 S C 2.176 176.866 174.600 0.149 0.000 1.033 101 S CA 3.503 61.987 58.200 0.473 0.000 1.011 101 S CB -0.436 63.130 63.200 0.610 0.000 0.852 101 S HN -0.556 7.940 8.310 0.336 0.016 0.457 102 K N -1.187 119.242 120.400 0.048 0.000 2.152 102 K HA -0.283 4.018 4.320 -0.031 0.000 0.206 102 K C 1.700 178.178 176.600 -0.203 0.000 1.048 102 K CA 2.413 58.657 56.287 -0.072 0.000 0.933 102 K CB -0.084 32.347 32.500 -0.115 0.000 0.721 102 K HN -0.511 7.690 8.250 0.068 0.090 0.447 103 H N -3.199 115.682 119.070 -0.315 0.000 2.436 103 H HA -0.159 4.171 4.556 -0.377 0.000 0.294 103 H C 0.740 175.781 175.328 -0.479 0.000 1.048 103 H CA 2.656 58.387 56.048 -0.528 0.000 1.353 103 H CB 0.547 29.739 29.762 -0.950 0.000 1.414 103 H HN -0.610 7.444 8.280 -0.141 0.141 0.536 104 F N -5.356 114.546 119.950 -0.080 0.000 2.727 104 F HA 0.051 4.493 4.527 -0.143 0.000 0.302 104 F C -0.848 174.877 175.800 -0.125 0.000 1.097 104 F CA -1.002 56.908 58.000 -0.149 0.000 1.330 104 F CB 0.194 39.032 39.000 -0.271 0.000 1.084 104 F HN -0.756 7.309 8.300 -0.200 0.115 0.578 105 N N -2.113 116.615 118.700 0.046 0.000 2.708 105 N HA -0.428 4.315 4.740 0.006 0.000 0.249 105 N C -1.143 174.379 175.510 0.020 0.000 1.097 105 N CA 0.573 53.633 53.050 0.017 0.000 0.710 105 N CB -0.954 37.531 38.487 -0.003 0.000 1.032 105 N HN -0.244 7.950 8.380 -0.003 0.184 0.551 106 V N -0.232 119.709 119.914 0.045 0.000 2.442 106 V HA -0.316 3.743 4.120 -0.101 0.000 0.272 106 V C 0.660 176.760 176.094 0.009 0.000 0.989 106 V CA 1.510 63.802 62.300 -0.014 0.000 1.123 106 V CB -1.107 30.734 31.823 0.029 0.000 1.008 106 V HN -0.506 7.720 8.190 0.097 0.022 0.469 107 E N 8.732 128.907 120.200 -0.042 0.000 2.031 107 E HA -0.293 4.065 4.350 0.015 0.000 0.193 107 E C -0.497 176.087 176.600 -0.026 0.000 0.994 107 E CA 1.898 58.286 56.400 -0.020 0.000 0.800 107 E CB 0.544 30.221 29.700 -0.039 0.000 0.752 107 E HN 0.343 8.659 8.360 -0.073 0.000 0.447 108 S N -4.838 110.785 115.700 -0.128 0.000 2.565 108 S HA 0.042 4.384 4.470 -0.212 0.000 0.274 108 S C -2.060 172.307 174.600 -0.388 0.000 1.144 108 S CA -0.728 57.349 58.200 -0.205 0.000 0.849 108 S CB 2.414 65.565 63.200 -0.082 0.000 1.103 108 S HN -0.334 7.879 8.310 -0.162 0.000 0.455 109 I N -1.045 119.159 120.570 -0.609 0.000 2.764 109 I HA 0.341 4.131 4.170 -0.633 0.000 0.294 109 I C -1.893 174.030 176.117 -0.323 0.000 1.045 109 I CA -3.731 57.194 61.300 -0.625 0.000 1.340 109 I CB -1.084 36.377 38.000 -0.897 0.000 1.436 109 I HN -0.042 7.758 8.210 -0.683 0.000 0.567 110 P HA 0.769 5.093 4.420 -0.476 -0.191 0.278 110 P C -1.195 175.756 177.300 -0.582 0.000 1.258 110 P CA -0.769 62.093 63.100 -0.397 0.000 0.811 110 P CB 1.778 33.401 31.700 -0.130 0.000 1.063 111 T N -0.130 113.845 114.554 -0.965 0.000 2.731 111 T HA 0.332 4.258 4.350 -0.706 0.000 0.300 111 T C -2.226 171.703 174.700 -1.284 0.000 1.283 111 T CA -1.634 59.926 62.100 -0.899 0.000 1.005 111 T CB 2.488 70.988 68.868 -0.613 0.000 1.420 111 T HN 0.133 7.663 8.240 -1.184 0.000 0.503 112 L N 2.320 123.100 121.223 -0.738 0.000 2.505 112 L HA 0.311 4.462 4.340 -0.525 -0.126 0.266 112 L C -2.977 173.747 176.870 -0.242 0.000 0.954 112 L CA -0.841 53.731 54.840 -0.446 0.000 0.852 112 L CB 3.397 45.377 42.059 -0.132 0.000 1.282 112 L HN 0.403 8.313 8.230 -0.532 0.000 0.403 113 I N 3.300 123.710 120.570 -0.265 0.000 2.689 113 I HA 0.332 4.351 4.170 -0.252 0.000 0.299 113 I C -1.770 174.191 176.117 -0.260 0.000 1.059 113 I CA -2.601 58.456 61.300 -0.405 0.000 1.055 113 I CB 3.950 41.226 38.000 -1.207 0.000 1.243 113 I HN 0.213 8.169 8.210 -0.247 0.106 0.425 114 G N 3.308 111.822 108.800 -0.477 0.000 2.544 114 G HA2 0.781 3.512 3.960 -2.048 0.000 0.313 114 G HA3 0.781 3.843 3.960 -1.678 -0.109 0.313 114 G C -2.701 171.823 174.900 -0.628 0.000 1.316 114 G CA -1.084 43.239 45.100 -1.295 0.000 0.944 114 G HN 1.090 9.079 8.290 -0.317 0.110 0.489 115 V N -1.425 118.245 119.914 -0.407 0.000 3.102 115 V HA 0.593 4.674 4.120 -0.064 0.000 0.312 115 V C -2.691 173.389 176.094 -0.022 0.000 1.135 115 V CA -3.783 58.484 62.300 -0.054 0.000 1.022 115 V CB 3.296 35.270 31.823 0.251 0.000 1.056 115 V HN 1.060 8.843 8.190 -0.485 0.115 0.436 116 D N 1.219 121.647 120.400 0.046 0.000 2.329 116 D HA 0.351 5.144 4.640 0.053 -0.120 0.232 116 D C 0.658 177.017 176.300 0.100 0.000 1.088 116 D CA -0.770 53.266 54.000 0.060 0.000 0.835 116 D CB 2.105 42.928 40.800 0.038 0.000 1.078 116 D HN -0.530 7.882 8.370 0.069 0.000 0.495 117 A N 6.961 129.847 122.820 0.110 0.000 1.908 117 A HA -0.328 4.071 4.320 0.131 0.000 0.218 117 A C 0.922 178.546 177.584 0.067 0.000 1.181 117 A CA 3.374 55.475 52.037 0.108 0.000 0.627 117 A CB -0.138 18.929 19.000 0.111 0.000 0.818 117 A HN 0.183 8.399 8.150 0.109 0.000 0.445 118 D N -1.825 118.610 120.400 0.059 0.000 2.085 118 D HA -0.294 4.366 4.640 0.032 0.000 0.199 118 D C 1.955 178.274 176.300 0.031 0.000 0.981 118 D CA 2.436 56.460 54.000 0.040 0.000 0.834 118 D CB 0.360 41.184 40.800 0.040 0.000 0.992 118 D HN 0.096 8.498 8.370 0.068 0.008 0.457 119 S N -1.506 114.217 115.700 0.038 0.000 2.370 119 S HA -0.214 4.272 4.470 0.026 0.000 0.226 119 S C 1.532 176.157 174.600 0.042 0.000 1.033 119 S CA 2.244 60.465 58.200 0.035 0.000 1.011 119 S CB 0.444 63.666 63.200 0.036 0.000 0.852 119 S HN -0.008 8.328 8.310 0.044 0.000 0.457 120 G N 0.435 109.272 108.800 0.063 0.000 3.586 120 G HA2 -0.398 3.614 3.960 0.013 0.000 0.212 120 G HA3 -0.398 3.609 3.960 0.052 -0.015 0.212 120 G C -1.126 173.898 174.900 0.206 0.000 1.411 120 G CA 0.009 45.151 45.100 0.072 0.000 0.898 120 G HN 0.348 8.562 8.290 0.072 0.119 0.575 121 D N 3.100 123.603 120.400 0.171 0.000 2.364 121 D HA -0.113 4.686 4.640 0.265 0.000 0.236 121 D C 0.543 176.932 176.300 0.147 0.000 1.221 121 D CA 0.676 54.784 54.000 0.181 0.000 0.891 121 D CB 0.513 41.378 40.800 0.108 0.000 1.190 121 D HN -0.514 7.859 8.370 0.111 0.064 0.449 122 V N 1.104 121.093 119.914 0.124 0.000 2.655 122 V HA -0.291 3.938 4.120 0.182 0.000 0.300 122 V C -0.163 175.965 176.094 0.056 0.000 1.044 122 V CA 2.105 64.487 62.300 0.137 0.000 1.095 122 V CB 0.012 31.949 31.823 0.190 0.000 0.952 122 V HN 0.268 8.512 8.190 0.090 0.000 0.485 123 V N 5.512 125.425 119.914 -0.002 0.000 3.379 123 V HA 0.161 4.271 4.120 -0.016 0.000 0.249 123 V C -0.970 175.103 176.094 -0.036 0.000 1.184 123 V CA 0.205 62.481 62.300 -0.041 0.000 1.106 123 V CB 0.711 32.477 31.823 -0.096 0.000 0.826 123 V HN 0.342 8.516 8.190 -0.026 0.000 0.465 124 T N -2.013 112.513 114.554 -0.048 0.000 3.291 124 T HA 0.340 4.735 4.350 0.074 0.000 0.344 124 T C -1.452 173.253 174.700 0.007 0.000 1.293 124 T CA -0.637 61.490 62.100 0.045 0.000 1.108 124 T CB 1.294 70.265 68.868 0.171 0.000 1.231 124 T HN -0.129 8.052 8.240 -0.098 0.000 0.474 125 T N 4.184 118.753 114.554 0.025 0.000 2.990 125 T HA 0.195 4.437 4.350 -0.181 0.000 0.249 125 T C 0.658 175.340 174.700 -0.030 0.000 1.039 125 T CA 0.755 62.818 62.100 -0.061 0.000 1.036 125 T CB 0.219 69.062 68.868 -0.042 0.000 0.994 125 T HN 0.748 9.022 8.240 0.058 0.000 0.489 126 R N 0.601 121.130 120.500 0.047 0.000 4.263 126 R HA 0.078 4.393 4.340 -0.042 0.000 0.248 126 R C -1.574 174.759 176.300 0.054 0.000 1.796 126 R CA -1.061 55.047 56.100 0.013 0.000 1.518 126 R CB -2.392 27.904 30.300 -0.007 0.000 1.342 126 R HN 0.042 8.365 8.270 0.089 0.000 0.706 127 A N 0.069 122.986 122.820 0.161 0.000 2.238 127 A HA 0.157 4.670 4.320 0.322 0.000 0.208 127 A C 1.217 178.859 177.584 0.096 0.000 1.177 127 A CA 1.247 53.480 52.037 0.327 0.000 0.804 127 A CB 0.348 19.789 19.000 0.734 0.000 0.823 127 A HN -0.252 7.861 8.150 0.100 0.097 0.482 128 R N -2.498 118.004 120.500 0.003 0.000 2.075 128 R HA -0.193 4.250 4.340 0.173 0.000 0.226 128 R C 1.109 177.503 176.300 0.157 0.000 1.114 128 R CA 2.558 58.699 56.100 0.070 0.000 0.972 128 R CB -0.635 29.597 30.300 -0.113 0.000 0.869 128 R HN -0.206 7.972 8.270 -0.041 0.067 0.437 129 A N -1.821 120.980 122.820 -0.032 0.000 1.943 129 A HA 0.137 4.427 4.320 -0.049 0.000 0.213 129 A C 1.728 179.150 177.584 -0.268 0.000 1.181 129 A CA 2.358 54.332 52.037 -0.106 0.000 0.653 129 A CB -0.174 18.760 19.000 -0.110 0.000 0.833 129 A HN -0.087 8.023 8.150 -0.067 0.000 0.451 130 T N -0.585 113.700 114.554 -0.448 0.000 2.737 130 T HA -0.312 3.850 4.350 -0.683 -0.221 0.265 130 T C 1.477 175.632 174.700 -0.909 0.000 1.038 130 T CA 2.881 64.462 62.100 -0.865 0.000 1.144 130 T CB -0.608 67.334 68.868 -1.543 0.000 0.866 130 T HN -0.510 7.508 8.240 -0.369 0.000 0.434 131 L N -0.108 120.664 121.223 -0.752 0.000 2.129 131 L HA -0.269 3.632 4.340 -0.732 0.000 0.212 131 L C 0.665 177.191 176.870 -0.573 0.000 1.087 131 L CA 2.835 57.332 54.840 -0.572 0.000 0.757 131 L CB 0.042 42.011 42.059 -0.151 0.000 0.896 131 L HN -0.777 7.096 8.230 -0.596 0.000 0.434 132 V N -5.900 113.770 119.914 -0.406 0.000 2.685 132 V HA -0.168 3.721 4.120 -0.386 0.000 0.244 132 V C 1.108 177.009 176.094 -0.321 0.000 1.054 132 V CA 2.244 64.321 62.300 -0.371 0.000 1.076 132 V CB 0.147 31.752 31.823 -0.363 0.000 0.725 132 V HN -0.625 7.347 8.190 -0.329 0.021 0.467 133 K N -2.143 118.065 120.400 -0.320 0.000 2.437 133 K HA 0.114 4.308 4.320 -0.211 0.000 0.205 133 K C -0.976 175.457 176.600 -0.278 0.000 1.026 133 K CA -0.595 55.538 56.287 -0.257 0.000 1.153 133 K CB 0.344 32.716 32.500 -0.213 0.000 0.863 133 K HN 0.132 7.983 8.250 -0.349 0.189 0.502 134 D N 0.501 120.688 120.400 -0.355 0.000 2.443 134 D HA 0.325 4.851 4.640 -0.189 0.000 0.281 134 D C -1.266 174.916 176.300 -0.198 0.000 1.210 134 D CA -2.190 51.643 54.000 -0.278 0.000 0.875 134 D CB 0.338 40.893 40.800 -0.408 0.000 1.125 134 D HN -0.358 7.677 8.370 -0.427 0.079 0.503 135 P HA 0.152 4.516 4.420 -0.094 0.000 0.256 135 P C -0.392 176.889 177.300 -0.033 0.000 1.384 135 P CA 0.517 63.567 63.100 -0.083 0.000 0.879 135 P CB 0.604 32.256 31.700 -0.079 0.000 1.403 136 E N -1.733 118.479 120.200 0.019 0.000 2.421 136 E HA 0.068 4.414 4.350 -0.007 0.000 0.209 136 E C 0.421 177.092 176.600 0.118 0.000 0.871 136 E CA -0.494 55.933 56.400 0.045 0.000 1.064 136 E CB 0.051 29.792 29.700 0.068 0.000 1.075 136 E HN -0.312 7.969 8.360 0.033 0.099 0.513 137 G N -0.304 108.660 108.800 0.273 0.000 2.269 137 G HA2 -0.308 3.875 3.960 0.372 0.000 0.277 137 G HA3 -0.308 4.096 3.960 0.741 0.000 0.277 137 G C 1.075 176.262 174.900 0.478 0.000 1.008 137 G CA 1.096 46.480 45.100 0.474 0.000 0.774 137 G HN 0.039 8.482 8.290 0.256 0.000 0.511 138 E N -1.964 118.455 120.200 0.366 0.000 2.418 138 E HA -0.258 4.282 4.350 0.317 0.000 0.197 138 E C -0.045 176.758 176.600 0.339 0.000 1.026 138 E CA 1.404 57.992 56.400 0.315 0.000 0.862 138 E CB -0.024 29.795 29.700 0.198 0.000 0.799 138 E HN 0.404 8.896 8.360 0.300 0.048 0.518 139 Q N -2.732 117.315 119.800 0.411 0.000 2.063 139 Q HA 0.319 4.694 4.340 0.059 0.000 0.245 139 Q C -0.651 175.409 176.000 0.100 0.000 0.828 139 Q CA -1.732 54.217 55.803 0.244 0.000 1.089 139 Q CB -0.440 28.475 28.738 0.296 0.000 1.232 139 Q HN 0.100 8.641 8.270 0.535 0.050 0.445 140 F N -0.046 119.934 119.950 0.050 0.000 2.076 140 F HA -0.316 3.738 4.527 -0.788 0.000 0.294 140 F C -1.335 173.732 175.800 -1.223 0.000 1.078 140 F CA 3.104 60.741 58.000 -0.605 0.000 1.247 140 F CB -3.559 35.397 39.000 -0.073 0.000 0.984 140 F HN -0.596 8.093 8.300 0.810 0.097 0.491 141 P HA -0.189 3.952 4.420 -0.465 0.000 0.236 141 P C -0.650 176.476 177.300 -0.290 0.000 1.172 141 P CA -0.208 62.531 63.100 -0.601 0.000 0.759 141 P CB -0.523 30.839 31.700 -0.563 0.000 0.843 142 W N -1.579 119.736 121.300 0.026 0.000 8.483 142 W HA -0.511 4.183 4.660 0.023 -0.020 0.421 142 W C 0.140 176.665 176.519 0.011 0.000 1.739 142 W CA -0.246 57.125 57.345 0.042 0.000 1.339 142 W CB -3.309 26.211 29.460 0.100 0.000 2.977 142 W HN 0.517 8.001 8.180 -0.713 0.268 1.763 143 K N -2.844 117.624 120.400 0.113 0.000 2.410 143 K HA -0.056 4.577 4.320 0.046 -0.286 0.259 143 K C 0.583 177.232 176.600 0.082 0.000 1.099 143 K CA -0.023 56.300 56.287 0.061 0.000 0.844 143 K CB 0.349 32.857 32.500 0.013 0.000 1.096 143 K HN -0.462 7.826 8.250 0.059 -0.002 0.504 144 D N -1.203 119.226 120.400 0.049 0.000 2.341 144 D HA -0.258 4.407 4.640 0.043 0.000 0.233 144 D C -0.521 175.806 176.300 0.046 0.000 1.270 144 D CA 0.985 55.010 54.000 0.042 0.000 0.883 144 D CB 0.384 41.200 40.800 0.026 0.000 1.207 144 D HN 0.026 8.416 8.370 0.034 0.000 0.471 145 A N -0.141 122.698 122.820 0.033 0.000 2.341 145 A HA 0.296 4.638 4.320 0.036 0.000 0.326 145 A C -1.365 176.230 177.584 0.019 0.000 1.402 145 A CA -1.977 50.076 52.037 0.027 0.000 0.957 145 A CB 0.046 19.055 19.000 0.016 0.000 1.151 145 A HN 0.149 8.315 8.150 0.026 0.000 0.533 146 P HA 0.092 4.521 4.420 0.014 0.000 0.255 146 P C -0.828 176.479 177.300 0.012 0.000 1.301 146 P CA 0.191 63.301 63.100 0.016 0.000 0.817 146 P CB 0.295 32.006 31.700 0.019 0.000 1.259 147 L N 0.166 121.395 121.223 0.010 0.000 2.934 147 L HA 0.073 4.417 4.340 0.007 0.000 0.233 147 L C -0.447 176.424 176.870 0.002 0.000 1.358 147 L CA 0.130 54.973 54.840 0.005 0.000 1.233 147 L CB -1.775 40.285 42.059 0.002 0.000 1.594 147 L HN -0.419 7.715 8.230 0.011 0.103 0.439 148 E N -2.614 117.588 120.200 0.003 0.000 3.547 148 E HA -0.444 3.908 4.350 0.002 0.000 0.300 148 E C -1.275 175.325 176.600 -0.000 0.000 0.857 148 E CA 0.943 57.343 56.400 0.001 0.000 1.039 148 E CB -1.008 28.692 29.700 -0.000 0.000 1.524 148 E HN 0.121 8.396 8.360 0.005 0.089 0.457 149 H N 0.000 119.070 119.070 -0.000 0.000 2.539 149 H HA 0.000 4.508 4.556 -0.080 0.000 0.296 149 H CA 0.000 nan 56.048 nan 0.000 1.023 149 H CB 0.000 nan 29.762 nan 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496