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 1wg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAAS LGSQKGGITK HGWLYKGNMN SAISVTMRSF KRRFFHLIQL DATA SEQUENCE GDGSYNLNFY KDEKISKEPK GSIFLDSCMG VVQNNKVRRF AFELKMQDKS DATA SEQUENCE SYLLAADSEV EMEEWITILN KILQLNFEAA MQEKRNGDSH EDDESGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.099 114.599 115.700 -0.003 0.000 3.770 2 S HA 0.499 4.967 4.470 -0.003 0.000 0.238 2 S C -0.246 174.352 174.600 -0.004 0.000 1.143 2 S CA 0.679 58.877 58.200 -0.003 0.000 0.869 2 S CB 1.371 64.569 63.200 -0.003 0.000 1.057 2 S HN 0.332 8.641 8.310 -0.003 0.000 0.507 3 S N -1.604 114.093 115.700 -0.004 0.000 2.645 3 S HA 0.555 5.023 4.470 -0.004 0.000 0.268 3 S C -2.058 172.540 174.600 -0.004 0.000 1.110 3 S CA 0.260 58.458 58.200 -0.004 0.000 0.823 3 S CB 1.719 64.916 63.200 -0.005 0.000 1.091 3 S HN 0.129 8.437 8.310 -0.003 0.000 0.466 4 G N 1.997 110.795 108.800 -0.004 0.000 2.764 4 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.678 4 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.678 4 G C -1.664 173.235 174.900 -0.003 0.000 1.341 4 G CA -0.338 44.760 45.100 -0.004 0.000 0.836 4 G HN 0.117 8.405 8.290 -0.005 0.000 0.632 5 S N 2.249 117.947 115.700 -0.003 0.000 2.217 5 S HA 0.021 4.490 4.470 -0.002 0.000 0.168 5 S C 0.304 174.903 174.600 -0.001 0.000 1.526 5 S CA -0.653 57.546 58.200 -0.002 0.000 1.150 5 S CB 0.202 63.401 63.200 -0.003 0.000 1.158 5 S HN 0.314 8.622 8.310 -0.003 0.000 0.473 6 S N 3.866 119.566 115.700 0.000 0.000 3.242 6 S HA -0.331 4.140 4.470 0.002 0.000 0.357 6 S C 0.804 175.406 174.600 0.003 0.000 0.897 6 S CA 0.532 58.733 58.200 0.002 0.000 1.349 6 S CB 0.252 63.453 63.200 0.002 0.000 0.981 6 S HN 0.562 8.872 8.310 -0.000 0.000 0.558 7 G N 2.281 111.083 108.800 0.003 0.000 2.564 7 G HA2 -0.273 3.688 3.960 0.003 0.000 0.309 7 G HA3 -0.273 3.691 3.960 0.008 0.000 0.309 7 G C -2.100 172.802 174.900 0.004 0.000 1.320 7 G CA -0.208 44.895 45.100 0.005 0.000 0.941 7 G HN -0.062 8.229 8.290 0.002 0.000 0.543 8 A N -1.496 121.328 122.820 0.007 0.000 2.486 8 A HA 0.196 4.518 4.320 0.004 0.000 0.277 8 A C -1.729 175.863 177.584 0.014 0.000 1.282 8 A CA -0.273 51.769 52.037 0.007 0.000 0.784 8 A CB 1.416 20.418 19.000 0.003 0.000 1.350 8 A HN 0.074 8.230 8.150 0.011 0.000 0.454 9 A N -1.650 121.179 122.820 0.014 0.000 2.483 9 A HA 0.218 4.558 4.320 0.032 0.000 0.306 9 A C -0.874 176.722 177.584 0.021 0.000 1.137 9 A CA -0.225 51.825 52.037 0.022 0.000 0.626 9 A CB 0.874 19.884 19.000 0.018 0.000 1.352 9 A HN -0.041 8.115 8.150 0.010 0.000 0.508 10 S N -1.366 114.349 115.700 0.025 0.000 3.476 10 S HA -0.300 4.350 4.470 0.026 -0.164 0.309 10 S C -1.116 173.501 174.600 0.027 0.000 1.222 10 S CA 1.011 59.225 58.200 0.024 0.000 0.922 10 S CB -0.463 62.745 63.200 0.014 0.000 1.023 10 S HN 0.194 8.521 8.310 0.029 0.000 0.591 11 L N -0.340 120.904 121.223 0.036 0.000 2.282 11 L HA 0.150 4.672 4.340 0.023 -0.169 0.288 11 L C -1.128 175.769 176.870 0.046 0.000 1.033 11 L CA -0.749 54.110 54.840 0.031 0.000 0.807 11 L CB 1.369 43.440 42.059 0.019 0.000 1.209 11 L HN -0.554 7.668 8.230 0.044 0.034 0.423 12 G N 1.521 110.343 108.800 0.037 0.000 2.350 12 G HA2 -0.031 4.072 3.960 0.024 0.000 0.304 12 G HA3 -0.031 3.931 3.960 0.076 0.044 0.304 12 G C -2.554 172.374 174.900 0.046 0.000 1.421 12 G CA 0.067 45.195 45.100 0.046 0.000 0.934 12 G HN -0.413 8.041 8.290 0.030 -0.146 0.632 13 S N -1.499 114.232 115.700 0.051 0.000 2.806 13 S HA 0.501 5.002 4.470 0.052 0.000 0.306 13 S C -1.501 173.132 174.600 0.054 0.000 1.167 13 S CA -1.026 57.206 58.200 0.054 0.000 0.847 13 S CB 3.889 67.126 63.200 0.063 0.000 1.216 13 S HN -0.187 8.155 8.310 0.053 0.000 0.532 14 Q N -0.306 119.525 119.800 0.053 0.000 2.522 14 Q HA 0.325 4.694 4.340 0.048 0.000 0.285 14 Q C -1.101 174.927 176.000 0.047 0.000 0.982 14 Q CA 0.085 55.916 55.803 0.047 0.000 0.805 14 Q CB 1.875 30.637 28.738 0.039 0.000 1.457 14 Q HN 0.231 8.535 8.270 0.056 0.000 0.394 15 K N 0.036 120.461 120.400 0.042 0.000 0.975 15 K HA -0.222 4.119 4.320 0.036 0.000 0.771 15 K C -0.332 176.300 176.600 0.054 0.000 2.087 15 K CA 0.254 56.565 56.287 0.040 0.000 1.461 15 K CB 0.346 32.865 32.500 0.032 0.000 2.591 15 K HN 0.303 8.577 8.250 0.039 0.000 0.353 16 G N 0.422 109.254 108.800 0.054 0.000 2.792 16 G HA2 -0.083 3.922 3.960 0.076 0.000 0.147 16 G HA3 -0.083 3.916 3.960 0.066 0.000 0.147 16 G C -0.963 173.998 174.900 0.103 0.000 1.838 16 G CA 0.074 45.218 45.100 0.073 0.000 0.980 16 G HN 0.135 8.451 8.290 0.044 0.000 0.436 17 G N -1.478 107.390 108.800 0.113 0.000 2.399 17 G HA2 0.034 4.017 3.960 0.038 0.000 0.256 17 G HA3 0.034 4.145 3.960 0.251 0.000 0.256 17 G C -2.022 172.967 174.900 0.148 0.000 1.236 17 G CA -0.407 44.773 45.100 0.133 0.000 0.914 17 G HN -0.439 7.908 8.290 0.096 0.000 0.482 18 I N -0.372 120.332 120.570 0.223 0.000 3.573 18 I HA 0.547 4.798 4.170 0.136 0.000 0.285 18 I C -0.998 175.378 176.117 0.432 0.000 1.203 18 I CA -1.261 60.177 61.300 0.229 0.000 1.033 18 I CB 1.895 39.938 38.000 0.072 0.000 1.348 18 I HN 0.412 8.751 8.210 0.214 0.000 0.525 19 T N 0.031 114.762 114.554 0.294 0.000 2.672 19 T HA 0.130 4.646 4.350 0.276 0.000 0.302 19 T C -2.277 172.485 174.700 0.103 0.000 1.863 19 T CA -0.326 61.912 62.100 0.230 0.000 0.979 19 T CB 1.051 70.026 68.868 0.179 0.000 1.905 19 T HN -0.084 8.268 8.240 0.186 0.000 0.507 20 K N 2.296 122.772 120.400 0.126 0.000 2.740 20 K HA 0.241 4.508 4.320 -0.088 0.000 0.279 20 K C -3.120 173.576 176.600 0.160 0.000 1.038 20 K CA 0.656 56.873 56.287 -0.115 0.000 0.887 20 K CB 1.571 33.649 32.500 -0.704 0.000 1.411 20 K HN 0.308 8.703 8.250 0.242 0.000 0.381 21 H N -1.591 117.448 119.070 -0.051 0.000 3.046 21 H HA 1.096 6.022 4.556 0.255 -0.217 0.363 21 H C -1.612 173.790 175.328 0.124 0.000 1.203 21 H CA -2.100 53.998 56.048 0.084 0.000 1.169 21 H CB 2.924 32.710 29.762 0.040 0.000 1.851 21 H HN -0.125 7.883 8.280 -0.454 0.000 0.546 22 G N -1.444 107.417 108.800 0.101 0.000 2.325 22 G HA2 -0.019 4.242 3.960 0.502 0.000 0.297 22 G HA3 -0.019 4.172 3.960 0.385 0.000 0.297 22 G C -3.338 171.776 174.900 0.355 0.000 1.448 22 G CA 0.761 46.062 45.100 0.336 0.000 0.838 22 G HN -0.254 7.877 8.290 -0.265 0.000 0.579 23 W N 0.224 121.752 121.300 0.380 0.000 2.358 23 W HA 0.390 5.487 4.660 0.447 -0.170 0.307 23 W C -0.389 176.312 176.519 0.303 0.000 1.203 23 W CA 0.216 57.795 57.345 0.390 0.000 1.279 23 W CB 0.100 29.788 29.460 0.380 0.000 1.264 23 W HN 0.348 9.065 8.180 0.895 0.000 0.474 24 L N 1.187 122.609 121.223 0.332 0.000 2.341 24 L HA 0.475 5.012 4.340 0.194 -0.080 0.267 24 L C -1.179 175.805 176.870 0.190 0.000 1.022 24 L CA -1.684 53.172 54.840 0.026 0.000 0.844 24 L CB 4.554 46.069 42.059 -0.906 0.000 1.436 24 L HN 1.034 9.395 8.230 0.375 0.094 0.483 25 Y N -0.966 119.139 120.300 -0.324 0.000 2.686 25 Y HA 0.407 5.045 4.550 -0.174 -0.192 0.331 25 Y C -0.807 174.664 175.900 -0.716 0.000 0.996 25 Y CA -1.620 56.266 58.100 -0.358 0.000 1.293 25 Y CB 0.224 38.541 38.460 -0.237 0.000 1.092 25 Y HN 0.065 8.315 8.280 -0.172 -0.073 0.524 26 K N 3.734 123.879 120.400 -0.425 0.000 2.258 26 K HA 0.420 4.644 4.320 -0.503 -0.206 0.264 26 K C -0.723 175.534 176.600 -0.572 0.000 1.007 26 K CA -0.469 55.551 56.287 -0.444 0.000 0.941 26 K CB 2.361 34.700 32.500 -0.268 0.000 0.966 26 K HN -0.353 7.757 8.250 -0.233 0.000 0.480 27 G N 0.709 109.245 108.800 -0.441 0.000 3.105 27 G HA2 0.455 4.325 3.960 -0.151 0.000 0.277 27 G HA3 0.455 4.361 3.960 -0.092 0.000 0.277 27 G C -1.121 173.757 174.900 -0.036 0.000 1.375 27 G CA -0.736 44.242 45.100 -0.204 0.000 0.962 27 G HN -0.467 7.624 8.290 -0.331 0.000 0.541 28 N N 0.153 118.886 118.700 0.056 0.000 2.482 28 N HA 0.122 4.870 4.740 0.013 0.000 0.179 28 N C 0.424 175.950 175.510 0.028 0.000 1.039 28 N CA -0.845 52.225 53.050 0.033 0.000 0.884 28 N CB 2.288 40.799 38.487 0.040 0.000 1.113 28 N HN -0.214 8.247 8.380 0.135 0.000 0.440 29 M N -2.503 117.135 119.600 0.063 0.000 4.047 29 M HA -0.450 4.147 4.480 0.067 -0.076 0.157 29 M C -1.888 174.420 176.300 0.015 0.000 1.532 29 M CA 1.159 56.483 55.300 0.041 0.000 1.097 29 M CB -0.904 31.699 32.600 0.005 0.000 1.346 29 M HN 0.264 8.515 8.290 0.116 0.109 0.190 30 N N 3.653 122.362 118.700 0.014 0.000 3.373 30 N HA 0.217 4.955 4.740 -0.004 0.000 0.275 30 N C -0.993 174.517 175.510 0.001 0.000 1.489 30 N CA -0.387 52.665 53.050 0.003 0.000 0.872 30 N CB 2.993 41.484 38.487 0.006 0.000 1.555 30 N HN 0.205 8.596 8.380 0.019 0.000 0.500 31 S N 0.644 116.342 115.700 -0.002 0.000 2.462 31 S HA -0.381 4.087 4.470 -0.004 0.000 0.219 31 S C 0.534 175.130 174.600 -0.006 0.000 1.048 31 S CA 2.691 60.888 58.200 -0.004 0.000 1.119 31 S CB -0.040 63.157 63.200 -0.005 0.000 1.100 31 S HN 0.321 8.629 8.310 -0.003 0.000 0.411 32 A N -0.104 122.712 122.820 -0.007 0.000 2.504 32 A HA -0.120 4.193 4.320 -0.013 0.000 0.257 32 A C 0.890 178.465 177.584 -0.015 0.000 1.136 32 A CA 0.795 52.825 52.037 -0.011 0.000 0.823 32 A CB 0.642 19.637 19.000 -0.009 0.000 1.085 32 A HN -0.209 7.938 8.150 -0.005 0.000 0.521 33 I N -1.248 119.308 120.570 -0.025 0.000 2.512 33 I HA -0.172 3.974 4.170 -0.041 0.000 0.247 33 I C 0.865 176.957 176.117 -0.041 0.000 1.094 33 I CA 2.380 63.655 61.300 -0.041 0.000 1.427 33 I CB 0.504 38.471 38.000 -0.055 0.000 1.149 33 I HN 0.305 8.500 8.210 -0.024 0.000 0.438 34 S N -0.257 115.424 115.700 -0.032 0.000 2.440 34 S HA -0.280 4.169 4.470 -0.035 0.000 0.240 34 S C 2.093 176.692 174.600 -0.003 0.000 1.014 34 S CA 3.312 61.499 58.200 -0.022 0.000 0.980 34 S CB -1.215 61.977 63.200 -0.014 0.000 0.775 34 S HN 0.183 8.476 8.310 -0.029 0.000 0.499 35 V N -1.871 118.043 119.914 0.001 0.000 2.685 35 V HA -0.061 4.072 4.120 0.021 0.000 0.244 35 V C 0.779 176.892 176.094 0.032 0.000 1.054 35 V CA 2.269 64.578 62.300 0.015 0.000 1.076 35 V CB 0.026 31.854 31.823 0.009 0.000 0.725 35 V HN -0.431 7.712 8.190 -0.007 0.044 0.467 36 T N 1.117 115.684 114.554 0.022 0.000 2.699 36 T HA -0.294 4.071 4.350 0.050 0.014 0.268 36 T C 1.797 176.573 174.700 0.127 0.000 1.036 36 T CA 4.103 66.231 62.100 0.047 0.000 1.147 36 T CB 0.339 69.214 68.868 0.012 0.000 0.862 36 T HN -0.659 7.488 8.240 0.002 0.094 0.446 37 M N -4.094 115.554 119.600 0.079 0.000 2.466 37 M HA 0.197 5.033 4.480 0.593 0.000 0.265 37 M C -0.429 176.023 176.300 0.253 0.000 1.122 37 M CA 2.133 57.557 55.300 0.206 0.000 1.157 37 M CB 0.553 33.015 32.600 -0.230 0.000 1.352 37 M HN -0.209 8.080 8.290 -0.000 0.001 0.464 38 R N 0.136 120.703 120.500 0.112 0.000 3.211 38 R HA -0.377 4.144 4.340 0.054 -0.148 0.240 38 R C -1.386 174.979 176.300 0.107 0.000 0.915 38 R CA 1.205 57.356 56.100 0.085 0.000 0.621 38 R CB -2.469 27.873 30.300 0.069 0.000 1.008 38 R HN -0.500 7.630 8.270 0.062 0.178 0.471 39 S N -4.857 110.917 115.700 0.124 0.000 3.877 39 S HA -0.338 4.203 4.470 0.119 0.000 0.520 39 S C -0.485 174.246 174.600 0.217 0.000 0.778 39 S CA 0.799 59.079 58.200 0.133 0.000 1.362 39 S CB -1.262 61.985 63.200 0.078 0.000 0.850 39 S HN 0.010 8.382 8.310 0.099 -0.003 0.695 40 F N 1.424 121.395 119.950 0.036 0.000 2.549 40 F HA -0.265 4.274 4.527 0.020 0.000 0.400 40 F C 0.990 176.755 175.800 -0.058 0.000 1.011 40 F CA 0.885 58.913 58.000 0.047 0.000 1.148 40 F CB -0.195 38.918 39.000 0.189 0.000 0.993 40 F HN 0.139 8.684 8.300 0.409 0.000 0.540 41 K N 6.263 126.591 120.400 -0.120 0.000 2.118 41 K HA 0.280 4.483 4.320 -0.196 0.000 0.254 41 K C -1.236 175.095 176.600 -0.448 0.000 0.961 41 K CA -2.353 53.801 56.287 -0.222 0.000 0.876 41 K CB 2.472 34.907 32.500 -0.108 0.000 1.077 41 K HN -0.152 7.999 8.250 -0.165 0.000 0.440 42 R N 1.292 121.524 120.500 -0.447 0.000 2.407 42 R HA 0.580 4.816 4.340 -0.484 -0.186 0.303 42 R C -0.408 175.931 176.300 0.066 0.000 0.981 42 R CA -0.598 55.292 56.100 -0.350 0.000 0.905 42 R CB 1.832 31.935 30.300 -0.329 0.000 1.099 42 R HN 0.287 8.379 8.270 -0.296 0.000 0.459 43 R N 2.822 123.430 120.500 0.180 0.000 2.739 43 R HA 0.248 4.623 4.340 0.058 0.000 0.271 43 R C -2.605 173.761 176.300 0.110 0.000 1.010 43 R CA -1.135 55.032 56.100 0.111 0.000 0.897 43 R CB 4.860 35.173 30.300 0.022 0.000 1.236 43 R HN 0.540 8.843 8.270 0.234 0.107 0.466 44 F N 3.367 123.049 119.950 -0.446 0.000 2.404 44 F HA 0.232 4.628 4.527 -0.465 -0.148 0.359 44 F C -1.943 173.866 175.800 0.014 0.000 1.134 44 F CA -1.112 56.597 58.000 -0.484 0.000 1.160 44 F CB 1.000 39.472 39.000 -0.881 0.000 1.186 44 F HN 0.064 8.217 8.300 -0.246 0.000 0.526 45 F N 8.973 128.698 119.950 -0.376 0.000 2.390 45 F HA 0.065 4.581 4.527 -0.018 0.000 0.361 45 F C -1.740 173.953 175.800 -0.178 0.000 1.124 45 F CA -0.538 57.321 58.000 -0.235 0.000 1.149 45 F CB 0.233 38.943 39.000 -0.484 0.000 1.160 45 F HN 0.643 9.045 8.300 0.169 0.000 0.501 46 H N 6.058 125.122 119.070 -0.010 0.000 2.469 46 H HA 0.431 5.022 4.556 0.057 0.000 0.342 46 H C -2.313 173.115 175.328 0.167 0.000 1.115 46 H CA -2.236 53.848 56.048 0.059 0.000 1.204 46 H CB 3.680 33.465 29.762 0.037 0.000 1.492 46 H HN 1.178 9.447 8.280 0.180 0.119 0.499 47 L N 7.015 128.268 121.223 0.049 0.000 2.309 47 L HA 0.400 4.801 4.340 -0.114 -0.130 0.282 47 L C -2.256 174.345 176.870 -0.447 0.000 1.036 47 L CA -0.884 53.899 54.840 -0.095 0.000 0.806 47 L CB 2.317 44.516 42.059 0.233 0.000 1.220 47 L HN -0.329 8.151 8.230 0.415 0.000 0.429 48 I N 3.721 124.003 120.570 -0.481 0.000 2.802 48 I HA 0.400 4.362 4.170 -0.346 0.000 0.298 48 I C -2.872 172.947 176.117 -0.497 0.000 1.176 48 I CA -1.133 59.907 61.300 -0.433 0.000 1.025 48 I CB 4.044 41.834 38.000 -0.350 0.000 1.243 48 I HN 0.692 8.685 8.210 -0.361 0.000 0.424 49 Q N 6.939 126.439 119.800 -0.500 0.000 2.322 49 Q HA 0.203 4.365 4.340 -0.487 -0.114 0.256 49 Q C -0.592 175.348 176.000 -0.101 0.000 0.960 49 Q CA -0.923 54.645 55.803 -0.392 0.000 0.934 49 Q CB 0.788 29.374 28.738 -0.253 0.000 1.200 49 Q HN 0.253 8.304 8.270 -0.366 0.000 0.435 50 L N 5.636 126.847 121.223 -0.021 0.000 2.489 50 L HA -0.107 4.224 4.340 -0.015 0.000 0.285 50 L C 1.555 178.433 176.870 0.015 0.000 1.259 50 L CA 0.140 54.983 54.840 0.006 0.000 0.828 50 L CB -0.293 41.786 42.059 0.033 0.000 1.094 50 L HN 0.082 8.323 8.230 0.018 0.000 0.524 51 G N -0.392 108.410 108.800 0.003 0.000 3.197 51 G HA2 -0.108 4.000 3.960 -0.002 0.000 0.257 51 G HA3 -0.108 3.859 3.960 -0.013 -0.015 0.257 51 G C -1.442 173.462 174.900 0.007 0.000 0.835 51 G CA 0.716 45.815 45.100 -0.002 0.000 2.001 51 G HN 0.465 8.754 8.290 -0.003 0.000 0.625 52 D N 0.759 121.176 120.400 0.028 0.000 1.664 52 D HA 0.058 4.712 4.640 0.023 0.000 0.621 52 D C -0.651 175.683 176.300 0.056 0.000 0.872 52 D CA 1.181 55.201 54.000 0.033 0.000 1.120 52 D CB 1.624 42.440 40.800 0.027 0.000 1.606 52 D HN -0.078 8.255 8.370 0.043 0.063 0.511 53 G N -1.434 107.419 108.800 0.088 0.000 3.465 53 G HA2 -0.166 3.879 3.960 0.142 0.000 0.219 53 G HA3 -0.166 3.847 3.960 0.089 0.000 0.219 53 G C -1.085 173.933 174.900 0.195 0.000 0.984 53 G CA 0.203 45.378 45.100 0.124 0.000 0.864 53 G HN -0.725 7.621 8.290 0.094 0.000 0.485 54 S N 0.259 116.059 115.700 0.167 0.000 2.596 54 S HA -0.134 4.443 4.470 0.177 0.000 0.260 54 S C -1.571 173.270 174.600 0.403 0.000 1.336 54 S CA -0.007 58.320 58.200 0.212 0.000 0.993 54 S CB 1.786 65.065 63.200 0.131 0.000 0.923 54 S HN -0.657 7.721 8.310 0.113 0.000 0.567 55 Y N -1.550 118.788 120.300 0.064 0.000 2.409 55 Y HA 0.331 5.042 4.550 0.052 -0.130 0.343 55 Y C -1.453 174.497 175.900 0.082 0.000 0.973 55 Y CA -1.161 56.980 58.100 0.068 0.000 1.064 55 Y CB 3.436 41.944 38.460 0.081 0.000 1.207 55 Y HN 0.178 8.667 8.280 0.348 0.000 0.452 56 N N 0.398 119.151 118.700 0.088 0.000 2.314 56 N HA 0.360 5.311 4.740 0.147 -0.123 0.294 56 N C -1.859 173.643 175.510 -0.013 0.000 1.029 56 N CA -1.264 51.830 53.050 0.073 0.000 0.845 56 N CB 3.786 42.309 38.487 0.059 0.000 1.321 56 N HN 0.848 9.083 8.380 -0.063 0.107 0.481 57 L N 5.667 126.898 121.223 0.012 0.000 2.268 57 L HA 0.325 4.776 4.340 -0.007 -0.116 0.289 57 L C -1.931 174.872 176.870 -0.112 0.000 1.064 57 L CA -0.823 54.013 54.840 -0.007 0.000 0.824 57 L CB 1.330 43.430 42.059 0.070 0.000 1.202 57 L HN 0.076 8.329 8.230 0.038 0.000 0.433 58 N N 7.558 126.155 118.700 -0.172 0.000 2.392 58 N HA 0.673 5.280 4.740 -0.506 -0.171 0.283 58 N C -0.965 174.386 175.510 -0.264 0.000 1.003 58 N CA -1.957 50.888 53.050 -0.341 0.000 0.892 58 N CB 2.011 40.324 38.487 -0.290 0.000 1.193 58 N HN 0.768 9.046 8.380 -0.170 0.000 0.487 59 F N 0.250 119.851 119.950 -0.582 0.000 2.469 59 F HA 0.909 5.433 4.527 -0.309 -0.183 0.332 59 F C -1.815 173.722 175.800 -0.437 0.000 1.103 59 F CA -2.668 54.961 58.000 -0.618 0.000 0.979 59 F CB 1.840 39.964 39.000 -1.459 0.000 1.137 59 F HN 0.071 7.423 8.300 -1.580 0.000 0.463 60 Y N 2.152 122.377 120.300 -0.125 0.000 2.650 60 Y HA 0.342 4.785 4.550 -0.179 0.000 0.331 60 Y C 0.977 176.825 175.900 -0.087 0.000 1.082 60 Y CA -1.486 56.551 58.100 -0.105 0.000 1.171 60 Y CB 3.366 41.809 38.460 -0.029 0.000 1.326 60 Y HN 0.754 9.198 8.280 0.446 0.104 0.513 61 K N -0.642 119.808 120.400 0.083 0.000 2.155 61 K HA -0.223 4.118 4.320 0.034 0.000 0.203 61 K C -0.595 175.986 176.600 -0.032 0.000 1.052 61 K CA 2.445 58.754 56.287 0.035 0.000 0.948 61 K CB 0.074 32.604 32.500 0.049 0.000 0.728 61 K HN 0.575 8.888 8.250 0.105 0.000 0.448 62 D N -2.112 118.236 120.400 -0.088 0.000 2.958 62 D HA 0.134 4.503 4.640 -0.452 0.000 0.306 62 D C -1.503 174.441 176.300 -0.593 0.000 1.226 62 D CA -0.940 52.913 54.000 -0.245 0.000 1.032 62 D CB 2.138 42.951 40.800 0.023 0.000 1.400 62 D HN -0.511 7.850 8.370 0.007 0.013 0.587 63 E N -1.742 118.016 120.200 -0.736 0.000 2.158 63 E HA -0.166 2.136 4.350 -3.414 0.000 0.191 63 E C -0.047 176.111 176.600 -0.737 0.000 0.982 63 E CA 1.161 56.687 56.400 -1.457 0.000 0.823 63 E CB 0.533 29.678 29.700 -0.925 0.000 0.766 63 E HN 0.025 8.222 8.360 -0.272 0.000 0.468 64 K N 0.334 120.499 120.400 -0.392 0.000 2.250 64 K HA -0.157 4.001 4.320 -0.271 0.000 0.277 64 K C -0.231 176.183 176.600 -0.312 0.000 1.091 64 K CA 0.553 56.680 56.287 -0.267 0.000 1.046 64 K CB -1.296 31.121 32.500 -0.137 0.000 0.982 64 K HN -0.204 7.875 8.250 -0.286 0.000 0.429 65 I N -0.022 120.262 120.570 -0.477 0.000 4.760 65 I HA 0.258 3.852 4.170 -0.960 0.000 0.197 65 I C 1.187 177.163 176.117 -0.235 0.000 1.545 65 I CA -1.476 59.357 61.300 -0.779 0.000 1.246 65 I CB 1.540 38.769 38.000 -1.284 0.000 1.667 65 I HN -0.322 7.628 8.210 -0.434 0.000 0.669 66 S N -1.931 113.703 115.700 -0.110 0.000 1.467 66 S HA -0.353 4.136 4.470 0.032 0.000 0.243 66 S C -0.186 174.481 174.600 0.112 0.000 0.713 66 S CA 2.079 60.290 58.200 0.018 0.000 1.248 66 S CB -0.819 62.358 63.200 -0.038 0.000 1.485 66 S HN 0.387 8.604 8.310 -0.154 0.000 0.508 67 K N 1.231 121.713 120.400 0.136 0.000 2.332 67 K HA 0.069 4.427 4.320 0.062 0.000 0.246 67 K C -1.068 175.616 176.600 0.141 0.000 1.066 67 K CA 0.030 56.386 56.287 0.114 0.000 0.898 67 K CB 0.489 33.034 32.500 0.075 0.000 1.192 67 K HN -0.247 7.972 8.250 0.103 0.093 0.509 68 E N 1.201 121.412 120.200 0.017 0.000 2.265 68 E HA 0.016 4.303 4.350 -0.104 0.000 0.272 68 E C -1.394 175.049 176.600 -0.262 0.000 1.067 68 E CA -1.508 54.832 56.400 -0.101 0.000 0.900 68 E CB -0.150 29.492 29.700 -0.097 0.000 1.017 68 E HN 0.128 8.492 8.360 0.007 0.000 0.431 69 P HA 0.057 3.739 4.420 -1.232 0.000 0.275 69 P C -0.366 176.483 177.300 -0.752 0.000 1.266 69 P CA -1.070 61.347 63.100 -1.139 0.000 0.793 69 P CB 1.073 31.745 31.700 -1.714 0.000 1.074 70 K N -2.326 117.575 120.400 -0.832 0.000 2.217 70 K HA -0.172 3.940 4.320 -0.346 0.000 0.202 70 K C 0.369 176.519 176.600 -0.750 0.000 1.051 70 K CA 1.166 57.110 56.287 -0.571 0.000 0.952 70 K CB 0.834 33.196 32.500 -0.230 0.000 0.736 70 K HN 0.305 7.981 8.250 -0.956 0.000 0.453 71 G N -1.907 106.004 108.800 -1.482 0.000 2.356 71 G HA2 0.143 3.736 3.960 -0.613 0.000 0.294 71 G HA3 0.143 3.658 3.960 -0.742 0.000 0.294 71 G C -3.083 171.094 174.900 -1.204 0.000 1.423 71 G CA 0.064 44.498 45.100 -1.110 0.000 0.806 71 G HN -0.844 6.285 8.290 -1.910 0.015 0.527 72 S N -1.228 114.109 115.700 -0.605 0.000 2.547 72 S HA 0.645 5.020 4.470 -0.466 -0.185 0.281 72 S C -1.022 173.280 174.600 -0.497 0.000 1.118 72 S CA -1.594 56.337 58.200 -0.448 0.000 0.947 72 S CB 3.033 66.071 63.200 -0.270 0.000 1.053 72 S HN -0.057 7.975 8.310 -0.463 0.000 0.482 73 I N 3.380 123.741 120.570 -0.349 0.000 2.315 73 I HA 0.061 3.914 4.170 -0.529 0.000 0.291 73 I C -0.663 175.391 176.117 -0.105 0.000 1.006 73 I CA -0.454 60.637 61.300 -0.349 0.000 1.265 73 I CB 1.620 39.440 38.000 -0.300 0.000 1.387 73 I HN 1.005 8.950 8.210 -0.223 0.131 0.475 74 F N 8.157 128.164 119.950 0.095 0.000 2.678 74 F HA 0.116 4.892 4.527 0.061 -0.213 0.358 74 F C 1.352 177.219 175.800 0.111 0.000 1.256 74 F CA -2.968 55.084 58.000 0.086 0.000 1.278 74 F CB -2.664 36.383 39.000 0.079 0.000 1.681 74 F HN 0.717 8.691 8.300 -0.543 0.000 0.661 75 L N 2.163 123.540 121.223 0.256 0.000 2.137 75 L HA -0.517 3.947 4.340 0.207 0.000 0.213 75 L C 1.540 178.527 176.870 0.195 0.000 1.085 75 L CA 3.022 57.991 54.840 0.215 0.000 0.760 75 L CB -1.235 40.954 42.059 0.216 0.000 0.893 75 L HN -0.218 8.116 8.230 0.227 0.033 0.434 76 D N -2.772 117.745 120.400 0.196 0.000 2.271 76 D HA -0.247 4.462 4.640 0.114 0.000 0.207 76 D C 0.944 177.314 176.300 0.117 0.000 0.983 76 D CA 2.207 56.286 54.000 0.133 0.000 0.878 76 D CB -0.090 40.769 40.800 0.098 0.000 0.920 76 D HN 0.254 8.738 8.370 0.229 0.023 0.479 77 S N -2.358 113.443 115.700 0.168 0.000 2.499 77 S HA 0.122 4.813 4.470 0.096 -0.163 0.225 77 S C -0.398 174.288 174.600 0.143 0.000 1.050 77 S CA 0.894 59.182 58.200 0.146 0.000 0.928 77 S CB 1.484 64.799 63.200 0.192 0.000 0.803 77 S HN 0.126 8.390 8.310 0.234 0.187 0.506 78 C N 4.148 123.553 119.300 0.174 0.000 2.211 78 C HA -0.489 4.069 4.460 0.162 0.000 0.393 78 C C 0.890 175.960 174.990 0.133 0.000 1.531 78 C CA 2.120 61.236 59.018 0.163 0.000 1.465 78 C CB 1.033 28.883 27.740 0.183 0.000 2.534 78 C HN -0.602 7.654 8.230 0.205 0.097 0.592 79 M N 6.585 126.255 119.600 0.116 0.000 2.248 79 M HA -0.028 4.518 4.480 0.110 0.000 0.265 79 M C 0.098 176.465 176.300 0.111 0.000 1.079 79 M CA 1.781 57.145 55.300 0.106 0.000 1.150 79 M CB 1.153 33.803 32.600 0.084 0.000 1.366 79 M HN 0.775 9.013 8.290 0.109 0.118 0.433 80 G N -5.968 102.899 108.800 0.111 0.000 2.368 80 G HA2 0.234 4.261 3.960 0.111 0.000 0.293 80 G HA3 0.234 4.250 3.960 0.093 0.000 0.293 80 G C -3.360 171.612 174.900 0.121 0.000 1.467 80 G CA -0.115 45.049 45.100 0.108 0.000 0.804 80 G HN -0.858 7.500 8.290 0.113 0.000 0.535 81 V N 1.580 121.568 119.914 0.123 0.000 2.394 81 V HA 0.534 4.906 4.120 0.189 -0.139 0.282 81 V C 0.209 176.383 176.094 0.134 0.000 1.031 81 V CA -0.495 61.900 62.300 0.159 0.000 0.881 81 V CB 1.326 33.250 31.823 0.169 0.000 0.982 81 V HN -0.413 8.047 8.190 0.104 -0.207 0.451 82 V N 3.956 123.963 119.914 0.154 0.000 3.211 82 V HA 0.499 4.677 4.120 0.098 0.000 0.319 82 V C -1.544 174.648 176.094 0.164 0.000 1.096 82 V CA -2.649 59.726 62.300 0.124 0.000 1.029 82 V CB 2.511 34.390 31.823 0.094 0.000 1.137 82 V HN 1.014 9.203 8.190 0.177 0.107 0.453 83 Q N -0.174 119.701 119.800 0.124 0.000 2.368 83 Q HA 0.187 4.649 4.340 0.204 0.000 0.263 83 Q C -0.770 175.292 176.000 0.104 0.000 1.009 83 Q CA -0.510 55.375 55.803 0.136 0.000 0.818 83 Q CB 1.311 30.109 28.738 0.100 0.000 1.239 83 Q HN 0.226 8.551 8.270 0.092 0.000 0.464 84 N N 5.510 124.281 118.700 0.118 0.000 2.158 84 N HA -0.105 4.669 4.740 0.056 0.000 0.190 84 N C 0.990 176.523 175.510 0.039 0.000 1.060 84 N CA 1.807 54.899 53.050 0.070 0.000 0.872 84 N CB 0.690 39.220 38.487 0.072 0.000 1.055 84 N HN 0.213 8.694 8.380 0.169 0.000 0.452 85 N N -4.476 114.243 118.700 0.031 0.000 2.430 85 N HA -0.399 4.450 4.740 -0.035 -0.130 0.206 85 N C 0.579 176.053 175.510 -0.059 0.000 1.257 85 N CA 2.427 55.464 53.050 -0.021 0.000 2.683 85 N CB -1.150 37.328 38.487 -0.014 0.000 0.842 85 N HN -0.273 8.141 8.380 0.058 0.000 0.455 86 K N -0.881 119.493 120.400 -0.043 0.000 1.987 86 K HA -0.320 3.962 4.320 -0.063 0.000 0.216 86 K C 1.763 178.302 176.600 -0.101 0.000 1.051 86 K CA 2.374 58.625 56.287 -0.061 0.000 0.942 86 K CB 0.076 32.551 32.500 -0.043 0.000 0.722 86 K HN -0.279 7.857 8.250 -0.020 0.103 0.444 87 V N -1.324 118.520 119.914 -0.116 0.000 2.217 87 V HA -0.327 3.652 4.120 -0.235 0.000 0.248 87 V C 0.512 176.457 176.094 -0.248 0.000 1.050 87 V CA 2.961 65.125 62.300 -0.227 0.000 1.007 87 V CB 0.162 31.813 31.823 -0.287 0.000 0.639 87 V HN -0.244 7.900 8.190 -0.077 0.000 0.452 88 R N -5.004 115.384 120.500 -0.187 0.000 2.912 88 R HA 0.111 4.335 4.340 -0.193 0.000 0.262 88 R C -0.411 175.780 176.300 -0.182 0.000 1.057 88 R CA -1.451 54.549 56.100 -0.168 0.000 0.981 88 R CB 2.837 33.081 30.300 -0.094 0.000 1.201 88 R HN -0.440 7.761 8.270 -0.115 0.000 0.484 89 R N -1.078 119.217 120.500 -0.341 0.000 2.081 89 R HA -0.216 3.877 4.340 -0.412 0.000 0.235 89 R C 0.628 176.558 176.300 -0.617 0.000 1.131 89 R CA 2.503 58.221 56.100 -0.636 0.000 0.960 89 R CB -0.000 29.613 30.300 -1.144 0.000 0.856 89 R HN 0.284 8.355 8.270 -0.332 0.000 0.436 90 F N -3.014 116.970 119.950 0.058 0.000 2.449 90 F HA 0.224 4.827 4.527 0.126 0.000 0.329 90 F C -1.960 173.965 175.800 0.208 0.000 1.245 90 F CA -2.198 55.875 58.000 0.121 0.000 1.193 90 F CB -0.620 38.436 39.000 0.093 0.000 1.425 90 F HN -0.259 7.892 8.300 -0.247 0.000 0.544 91 A N 0.610 123.622 122.820 0.320 0.000 2.398 91 A HA 0.532 5.084 4.320 0.215 -0.103 0.301 91 A C -2.404 175.365 177.584 0.308 0.000 1.041 91 A CA -1.350 50.845 52.037 0.263 0.000 0.711 91 A CB 3.027 22.156 19.000 0.214 0.000 1.240 91 A HN 0.079 8.366 8.150 0.229 0.000 0.420 92 F N -0.676 119.334 119.950 0.100 0.000 2.551 92 F HA 0.552 5.175 4.527 0.076 -0.050 0.316 92 F C -2.177 173.659 175.800 0.061 0.000 1.089 92 F CA -3.059 54.986 58.000 0.074 0.000 0.915 92 F CB 3.153 42.194 39.000 0.069 0.000 1.186 92 F HN 0.770 8.524 8.300 -0.730 0.108 0.456 93 E N 1.925 122.212 120.200 0.144 0.000 2.231 93 E HA 0.663 5.185 4.350 -0.007 -0.176 0.277 93 E C -1.086 175.590 176.600 0.127 0.000 0.999 93 E CA -2.134 54.308 56.400 0.071 0.000 0.827 93 E CB 2.911 32.646 29.700 0.058 0.000 1.101 93 E HN 0.004 8.477 8.360 0.188 0.000 0.393 94 L N 5.761 127.051 121.223 0.111 0.000 2.255 94 L HA 0.291 4.739 4.340 0.180 0.000 0.289 94 L C -0.907 176.014 176.870 0.085 0.000 1.046 94 L CA -1.839 53.097 54.840 0.160 0.000 0.816 94 L CB -0.700 41.519 42.059 0.266 0.000 1.197 94 L HN 1.051 9.208 8.230 0.078 0.119 0.427 95 K N 4.604 125.054 120.400 0.084 0.000 2.220 95 K HA 0.122 4.445 4.320 0.005 0.000 0.283 95 K C -0.447 176.184 176.600 0.052 0.000 1.098 95 K CA -1.622 54.692 56.287 0.044 0.000 0.928 95 K CB -1.228 31.303 32.500 0.052 0.000 1.214 95 K HN 0.451 8.766 8.250 0.108 0.000 0.442 96 M N 3.952 123.556 119.600 0.007 0.000 2.055 96 M HA -0.072 4.468 4.480 0.099 0.000 0.279 96 M C 0.675 176.998 176.300 0.039 0.000 1.236 96 M CA 0.943 56.266 55.300 0.037 0.000 1.074 96 M CB 0.940 33.518 32.600 -0.036 0.000 1.394 96 M HN -0.222 8.029 8.290 -0.064 0.000 0.492 97 Q N -2.083 117.757 119.800 0.066 0.000 2.280 97 Q HA 0.073 4.437 4.340 0.040 0.000 0.228 97 Q C -0.398 175.632 176.000 0.049 0.000 0.857 97 Q CA 0.846 56.682 55.803 0.055 0.000 0.939 97 Q CB 0.777 29.554 28.738 0.065 0.000 1.114 97 Q HN 0.314 8.645 8.270 0.101 0.000 0.514 98 D N 1.336 121.775 120.400 0.065 0.000 2.676 98 D HA 0.043 4.718 4.640 0.058 0.000 0.239 98 D C -1.160 175.151 176.300 0.019 0.000 1.213 98 D CA -0.017 54.021 54.000 0.064 0.000 0.835 98 D CB -1.080 39.797 40.800 0.129 0.000 1.009 98 D HN -0.157 8.262 8.370 0.081 0.000 0.479 99 K N -1.626 118.774 120.400 0.000 0.000 5.728 99 K HA -0.378 3.930 4.320 -0.021 0.000 0.427 99 K C -1.116 175.448 176.600 -0.059 0.000 1.056 99 K CA 1.304 57.578 56.287 -0.021 0.000 1.274 99 K CB -1.551 30.943 32.500 -0.009 0.000 1.831 99 K HN -0.119 8.031 8.250 0.008 0.105 0.384 100 S N 0.520 116.161 115.700 -0.098 0.000 2.664 100 S HA 0.027 4.411 4.470 -0.143 0.000 0.271 100 S C -2.698 171.745 174.600 -0.262 0.000 0.950 100 S CA -0.214 57.875 58.200 -0.185 0.000 1.008 100 S CB 0.353 63.408 63.200 -0.243 0.000 1.279 100 S HN 0.070 8.332 8.310 -0.079 0.000 0.462 101 S N -0.918 114.553 115.700 -0.383 0.000 2.542 101 S HA 0.648 4.995 4.470 -0.417 -0.127 0.276 101 S C -1.515 172.833 174.600 -0.421 0.000 1.148 101 S CA -0.208 57.772 58.200 -0.367 0.000 0.886 101 S CB 2.948 66.067 63.200 -0.136 0.000 1.109 101 S HN 0.042 8.120 8.310 -0.386 0.000 0.458 102 Y N 0.138 120.406 120.300 -0.054 0.000 2.387 102 Y HA 0.130 4.614 4.550 -0.110 0.000 0.330 102 Y C -0.847 174.964 175.900 -0.148 0.000 1.133 102 Y CA -0.940 57.094 58.100 -0.111 0.000 1.152 102 Y CB 2.216 40.599 38.460 -0.127 0.000 1.215 102 Y HN -0.116 8.106 8.280 -0.096 0.000 0.466 103 L N 3.009 124.208 121.223 -0.040 0.000 2.272 103 L HA 0.205 4.484 4.340 -0.102 0.000 0.284 103 L C -1.622 174.990 176.870 -0.431 0.000 1.045 103 L CA -0.747 54.011 54.840 -0.137 0.000 0.842 103 L CB 0.454 42.539 42.059 0.043 0.000 1.224 103 L HN 0.572 8.784 8.230 -0.030 0.000 0.430 104 L N 4.854 125.685 121.223 -0.653 0.000 2.360 104 L HA 0.398 4.334 4.340 -0.893 -0.132 0.271 104 L C -1.233 174.948 176.870 -1.148 0.000 1.057 104 L CA -1.938 52.236 54.840 -1.110 0.000 0.803 104 L CB 2.671 43.852 42.059 -1.463 0.000 1.207 104 L HN 0.718 8.584 8.230 -0.607 0.000 0.445 105 A N -1.320 121.066 122.820 -0.723 0.000 2.555 105 A HA 0.494 4.906 4.320 -0.036 -0.114 0.297 105 A C -2.442 175.179 177.584 0.061 0.000 1.060 105 A CA -0.515 51.436 52.037 -0.143 0.000 0.710 105 A CB 3.145 22.243 19.000 0.163 0.000 1.282 105 A HN 0.139 7.967 8.150 -0.646 -0.065 0.399 106 A N 1.466 124.448 122.820 0.270 0.000 2.261 106 A HA 0.446 4.891 4.320 0.209 0.000 0.323 106 A C -1.451 176.175 177.584 0.070 0.000 1.107 106 A CA -1.678 50.488 52.037 0.215 0.000 0.883 106 A CB 2.096 21.271 19.000 0.292 0.000 1.251 106 A HN -0.160 8.247 8.150 0.427 0.000 0.502 107 D N -1.564 118.860 120.400 0.040 0.000 2.183 107 D HA -0.044 4.557 4.640 -0.064 0.000 0.205 107 D C -0.719 175.545 176.300 -0.061 0.000 0.962 107 D CA 1.727 55.723 54.000 -0.007 0.000 0.849 107 D CB 0.552 41.369 40.800 0.029 0.000 0.978 107 D HN 0.553 8.980 8.370 0.095 0.000 0.488 108 S N -5.342 110.232 115.700 -0.209 0.000 2.634 108 S HA 0.306 4.292 4.470 -0.807 0.000 0.296 108 S C -0.559 173.558 174.600 -0.804 0.000 1.104 108 S CA -1.537 56.320 58.200 -0.572 0.000 0.920 108 S CB 3.244 66.254 63.200 -0.316 0.000 1.111 108 S HN -0.821 7.421 8.310 -0.113 0.000 0.493 109 E N 2.874 122.304 120.200 -1.283 0.000 2.070 109 E HA -0.403 3.571 4.350 -0.627 0.000 0.197 109 E C 1.925 178.354 176.600 -0.285 0.000 1.004 109 E CA 3.247 59.220 56.400 -0.710 0.000 0.805 109 E CB -0.366 29.106 29.700 -0.379 0.000 0.744 109 E HN 0.449 7.927 8.360 -1.470 0.000 0.451 110 V N 0.381 120.143 119.914 -0.254 0.000 2.219 110 V HA -0.416 3.620 4.120 -0.140 0.000 0.248 110 V C 1.627 177.636 176.094 -0.141 0.000 1.053 110 V CA 4.065 66.266 62.300 -0.164 0.000 1.009 110 V CB -0.259 31.479 31.823 -0.143 0.000 0.636 110 V HN -0.360 7.654 8.190 -0.294 0.000 0.445 111 E N -2.359 117.772 120.200 -0.115 0.000 2.273 111 E HA -0.338 3.963 4.350 -0.082 0.000 0.198 111 E C 2.203 178.857 176.600 0.089 0.000 1.002 111 E CA 3.330 59.718 56.400 -0.019 0.000 0.828 111 E CB -0.571 29.161 29.700 0.054 0.000 0.747 111 E HN 0.438 8.715 8.360 -0.139 0.000 0.491 112 M N -1.534 118.073 119.600 0.012 0.000 2.394 112 M HA -0.114 4.488 4.480 0.203 0.000 0.266 112 M C 1.105 177.245 176.300 -0.266 0.000 1.098 112 M CA 3.016 58.329 55.300 0.021 0.000 1.149 112 M CB 0.269 32.978 32.600 0.182 0.000 1.369 112 M HN -0.608 7.440 8.290 -0.086 0.190 0.450 113 E N 0.870 120.969 120.200 -0.167 0.000 2.086 113 E HA -0.300 3.931 4.350 -0.199 0.000 0.190 113 E C 1.914 178.404 176.600 -0.183 0.000 0.975 113 E CA 2.873 59.171 56.400 -0.171 0.000 0.813 113 E CB -0.170 29.465 29.700 -0.109 0.000 0.768 113 E HN 0.531 8.588 8.360 -0.130 0.224 0.457 114 E N -0.569 119.517 120.200 -0.190 0.000 2.033 114 E HA -0.385 3.847 4.350 -0.197 0.000 0.199 114 E C 2.191 178.649 176.600 -0.236 0.000 1.011 114 E CA 3.228 59.482 56.400 -0.244 0.000 0.815 114 E CB -0.569 28.924 29.700 -0.345 0.000 0.755 114 E HN 0.645 8.777 8.360 -0.176 0.123 0.451 115 W N -1.839 119.341 121.300 -0.200 0.000 2.333 115 W HA -0.324 4.295 4.660 -0.067 0.000 0.316 115 W C 2.506 178.879 176.519 -0.243 0.000 1.215 115 W CA 2.476 59.712 57.345 -0.181 0.000 1.278 115 W CB -0.036 29.338 29.460 -0.144 0.000 1.154 115 W HN -0.834 7.269 8.180 -0.129 0.000 0.486 116 I N -2.768 117.654 120.570 -0.247 0.000 2.381 116 I HA -0.544 3.526 4.170 -0.168 0.000 0.255 116 I C 2.269 178.348 176.117 -0.065 0.000 1.140 116 I CA 3.778 64.944 61.300 -0.223 0.000 1.404 116 I CB -0.531 37.274 38.000 -0.326 0.000 1.075 116 I HN -0.642 7.285 8.210 -0.472 0.000 0.433 117 T N 1.423 115.936 114.554 -0.068 0.000 2.976 117 T HA -0.139 4.192 4.350 -0.031 0.000 0.257 117 T C 1.895 176.590 174.700 -0.008 0.000 1.051 117 T CA 4.066 66.139 62.100 -0.044 0.000 1.141 117 T CB 0.153 68.976 68.868 -0.076 0.000 0.881 117 T HN -0.136 7.872 8.240 -0.105 0.169 0.461 118 I N 3.283 123.859 120.570 0.009 0.000 2.094 118 I HA -0.438 3.744 4.170 0.020 0.000 0.234 118 I C 1.001 177.209 176.117 0.151 0.000 1.063 118 I CA 2.472 63.812 61.300 0.065 0.000 1.328 118 I CB -0.518 37.502 38.000 0.033 0.000 1.058 118 I HN 0.595 8.579 8.210 -0.017 0.216 0.400 119 L N -1.704 119.667 121.223 0.246 0.000 1.997 119 L HA -0.608 3.888 4.340 0.259 0.000 0.216 119 L C 2.138 179.095 176.870 0.145 0.000 1.074 119 L CA 3.684 58.663 54.840 0.232 0.000 0.763 119 L CB -1.239 40.976 42.059 0.259 0.000 0.890 119 L HN 0.422 8.756 8.230 0.328 0.093 0.434 120 N N -2.269 116.495 118.700 0.106 0.000 2.094 120 N HA -0.379 4.412 4.740 0.086 0.000 0.191 120 N C 2.065 177.606 175.510 0.052 0.000 1.023 120 N CA 2.966 56.059 53.050 0.071 0.000 0.857 120 N CB -0.923 37.587 38.487 0.038 0.000 1.013 120 N HN -0.455 7.984 8.380 0.098 0.000 0.426 121 K N 0.741 121.162 120.400 0.036 0.000 1.987 121 K HA -0.350 3.968 4.320 -0.004 0.000 0.216 121 K C 2.272 178.870 176.600 -0.004 0.000 1.051 121 K CA 3.720 60.009 56.287 0.004 0.000 0.942 121 K CB -0.050 32.442 32.500 -0.014 0.000 0.722 121 K HN -0.219 7.854 8.250 0.042 0.202 0.444 122 I N -0.358 120.213 120.570 0.002 0.000 2.335 122 I HA -0.447 3.649 4.170 -0.124 0.000 0.251 122 I C 2.520 178.666 176.117 0.048 0.000 1.129 122 I CA 3.907 65.194 61.300 -0.023 0.000 1.402 122 I CB -0.373 37.648 38.000 0.036 0.000 1.069 122 I HN -0.084 8.149 8.210 0.039 0.000 0.424 123 L N 0.710 121.984 121.223 0.086 0.000 1.976 123 L HA -0.303 4.110 4.340 0.123 0.000 0.209 123 L C 2.746 179.688 176.870 0.120 0.000 1.071 123 L CA 2.732 57.639 54.840 0.112 0.000 0.746 123 L CB -1.365 40.765 42.059 0.118 0.000 0.890 123 L HN 0.578 8.647 8.230 0.090 0.216 0.432 124 Q N -1.990 117.862 119.800 0.087 0.000 2.079 124 Q HA -0.374 4.034 4.340 0.112 0.000 0.200 124 Q C 2.994 179.049 176.000 0.093 0.000 0.974 124 Q CA 3.415 59.265 55.803 0.077 0.000 0.840 124 Q CB 0.359 29.106 28.738 0.016 0.000 0.898 124 Q HN 0.643 8.821 8.270 0.064 0.130 0.430 125 L N -0.659 120.592 121.223 0.047 0.000 2.093 125 L HA -0.260 4.100 4.340 0.033 0.000 0.208 125 L C 2.029 178.937 176.870 0.062 0.000 1.085 125 L CA 2.448 57.304 54.840 0.027 0.000 0.755 125 L CB -1.059 40.973 42.059 -0.044 0.000 0.904 125 L HN 0.929 9.041 8.230 0.024 0.132 0.435 126 N N -0.648 118.096 118.700 0.073 0.000 2.205 126 N HA -0.334 4.432 4.740 0.044 0.000 0.186 126 N C 2.475 178.049 175.510 0.106 0.000 1.015 126 N CA 3.182 56.278 53.050 0.076 0.000 0.862 126 N CB -0.291 38.246 38.487 0.084 0.000 0.986 126 N HN 0.391 8.587 8.380 0.069 0.225 0.429 127 F N 0.988 120.944 119.950 0.010 0.000 2.163 127 F HA -0.304 4.232 4.527 0.016 0.000 0.297 127 F C 1.114 176.917 175.800 0.005 0.000 1.094 127 F CA 3.140 61.147 58.000 0.011 0.000 1.290 127 F CB 0.250 39.258 39.000 0.012 0.000 1.017 127 F HN -0.515 7.830 8.300 0.295 0.132 0.483 128 E N -1.695 118.699 120.200 0.324 0.000 2.285 128 E HA -0.317 4.189 4.350 0.261 0.000 0.194 128 E C 2.348 179.012 176.600 0.107 0.000 0.997 128 E CA 2.180 58.697 56.400 0.196 0.000 0.845 128 E CB -0.285 29.476 29.700 0.101 0.000 0.782 128 E HN -0.542 7.890 8.360 0.256 0.082 0.491 129 A N -0.129 122.739 122.820 0.079 0.000 1.929 129 A HA -0.154 4.186 4.320 0.034 0.000 0.216 129 A C 1.416 179.017 177.584 0.029 0.000 1.176 129 A CA 2.793 54.854 52.037 0.040 0.000 0.628 129 A CB -0.603 18.412 19.000 0.025 0.000 0.816 129 A HN 0.741 8.717 8.150 0.094 0.230 0.444 130 A N -0.630 122.200 122.820 0.016 0.000 1.858 130 A HA -0.318 3.991 4.320 -0.018 0.000 0.216 130 A C 2.085 179.667 177.584 -0.005 0.000 1.190 130 A CA 3.273 55.297 52.037 -0.022 0.000 0.617 130 A CB -0.769 18.173 19.000 -0.097 0.000 0.827 130 A HN -0.374 7.790 8.150 0.024 0.000 0.443 131 M N -3.523 116.091 119.600 0.023 0.000 2.374 131 M HA -0.276 4.215 4.480 0.019 0.000 0.264 131 M C 2.695 179.015 176.300 0.034 0.000 1.067 131 M CA 2.217 57.539 55.300 0.038 0.000 1.103 131 M CB -1.115 31.536 32.600 0.085 0.000 1.402 131 M HN -0.611 7.710 8.290 0.051 0.000 0.444 132 Q N -1.154 118.667 119.800 0.036 0.000 2.163 132 Q HA -0.165 4.193 4.340 0.029 0.000 0.198 132 Q C 2.110 178.123 176.000 0.022 0.000 0.954 132 Q CA 2.442 58.263 55.803 0.029 0.000 0.851 132 Q CB 0.223 28.979 28.738 0.030 0.000 0.928 132 Q HN -0.277 7.870 8.270 0.042 0.149 0.459 133 E N -0.041 120.170 120.200 0.018 0.000 2.107 133 E HA -0.236 4.125 4.350 0.018 0.000 0.191 133 E C 1.649 178.255 176.600 0.010 0.000 0.982 133 E CA 2.572 58.981 56.400 0.015 0.000 0.809 133 E CB 0.247 29.954 29.700 0.013 0.000 0.756 133 E HN 0.393 8.566 8.360 0.018 0.197 0.459 134 K N -1.076 119.328 120.400 0.006 0.000 2.059 134 K HA -0.304 4.016 4.320 -0.001 0.000 0.212 134 K C 2.049 178.653 176.600 0.007 0.000 1.050 134 K CA 2.894 59.183 56.287 0.002 0.000 0.927 134 K CB 0.129 32.629 32.500 -0.001 0.000 0.714 134 K HN 0.127 8.269 8.250 0.005 0.111 0.447 135 R N -2.298 118.209 120.500 0.011 0.000 3.863 135 R HA 0.106 4.451 4.340 0.009 0.000 0.304 135 R C -0.935 175.373 176.300 0.013 0.000 1.485 135 R CA -0.817 55.290 56.100 0.012 0.000 1.355 135 R CB -0.963 29.345 30.300 0.013 0.000 1.457 135 R HN -0.710 7.575 8.270 0.014 -0.007 0.669 136 N N -0.943 117.765 118.700 0.013 0.000 2.905 136 N HA 0.060 4.809 4.740 0.015 0.000 0.255 136 N C -0.711 174.809 175.510 0.016 0.000 1.199 136 N CA 0.577 53.636 53.050 0.016 0.000 0.911 136 N CB 1.874 40.373 38.487 0.019 0.000 1.550 136 N HN -0.495 7.833 8.380 0.012 0.060 0.599 137 G N 1.102 109.911 108.800 0.015 0.000 2.692 137 G HA2 0.049 4.019 3.960 0.017 0.000 0.209 137 G HA3 0.049 4.017 3.960 0.013 0.000 0.209 137 G C -1.106 173.807 174.900 0.022 0.000 1.166 137 G CA -0.310 44.800 45.100 0.017 0.000 0.844 137 G HN -0.014 8.285 8.290 0.014 0.000 0.596 138 D N 1.455 121.866 120.400 0.018 0.000 2.661 138 D HA -0.112 4.538 4.640 0.016 0.000 0.244 138 D C -0.969 175.351 176.300 0.034 0.000 1.196 138 D CA 1.934 55.946 54.000 0.020 0.000 0.881 138 D CB -0.523 40.285 40.800 0.013 0.000 1.141 138 D HN -0.169 8.210 8.370 0.014 0.000 0.530 139 S N 1.503 117.234 115.700 0.052 0.000 2.580 139 S HA 0.058 4.575 4.470 0.077 0.000 0.281 139 S C -2.285 172.405 174.600 0.149 0.000 1.129 139 S CA -0.760 57.488 58.200 0.080 0.000 0.862 139 S CB 2.653 65.889 63.200 0.061 0.000 1.090 139 S HN -0.211 8.129 8.310 0.050 0.000 0.451 140 H N 2.193 121.271 119.070 0.014 0.000 2.637 140 H HA 0.344 4.971 4.556 0.010 -0.065 0.363 140 H C -1.691 173.646 175.328 0.015 0.000 1.131 140 H CA -0.539 55.516 56.048 0.012 0.000 1.183 140 H CB 2.824 32.592 29.762 0.011 0.000 1.637 140 H HN 0.262 8.646 8.280 0.173 0.000 0.531 141 E N 2.130 122.184 120.200 -0.243 0.000 2.459 141 E HA 0.203 4.462 4.350 -0.153 0.000 0.275 141 E C -2.218 174.201 176.600 -0.301 0.000 0.987 141 E CA -1.115 55.164 56.400 -0.202 0.000 0.828 141 E CB 3.869 33.525 29.700 -0.074 0.000 1.428 141 E HN 0.130 8.294 8.360 -0.327 0.000 0.457 142 D N -0.532 119.768 120.400 -0.167 0.000 2.871 142 D HA 0.198 4.754 4.640 -0.140 0.000 0.209 142 D C -2.123 174.135 176.300 -0.071 0.000 1.292 142 D CA -0.520 53.400 54.000 -0.134 0.000 0.869 142 D CB 2.169 42.886 40.800 -0.138 0.000 1.663 142 D HN -0.035 8.269 8.370 -0.110 0.000 0.557 143 D N -1.257 119.111 120.400 -0.053 0.000 2.934 143 D HA 0.215 4.837 4.640 -0.031 0.000 0.230 143 D C -1.212 175.073 176.300 -0.026 0.000 1.204 143 D CA 0.105 54.085 54.000 -0.034 0.000 0.873 143 D CB 1.215 41.998 40.800 -0.028 0.000 1.645 143 D HN -0.046 8.292 8.370 -0.054 0.000 0.502 144 E N 2.836 123.025 120.200 -0.020 0.000 2.716 144 E HA 0.045 4.386 4.350 -0.014 0.000 0.379 144 E C -1.593 175.001 176.600 -0.011 0.000 0.969 144 E CA 1.283 57.674 56.400 -0.015 0.000 0.735 144 E CB 0.545 30.236 29.700 -0.015 0.000 1.498 144 E HN 0.074 8.423 8.360 -0.018 0.000 0.395 145 S N 3.349 119.043 115.700 -0.010 0.000 2.619 145 S HA 0.171 4.637 4.470 -0.006 0.000 0.280 145 S C 0.304 174.900 174.600 -0.007 0.000 1.150 145 S CA 0.056 58.252 58.200 -0.006 0.000 0.978 145 S CB 0.860 64.059 63.200 -0.003 0.000 1.041 145 S HN -0.000 8.303 8.310 -0.010 0.000 0.485 146 G N 6.102 114.898 108.800 -0.006 0.000 2.292 146 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.221 146 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.221 146 G C -0.993 173.902 174.900 -0.008 0.000 0.657 146 G CA -0.554 44.542 45.100 -0.007 0.000 1.036 146 G HN 0.272 8.558 8.290 -0.005 0.000 0.309 147 P HA -0.025 4.390 4.420 -0.008 0.000 0.214 147 P C -0.669 176.627 177.300 -0.008 0.000 1.167 147 P CA 0.304 63.399 63.100 -0.008 0.000 0.882 147 P CB 0.528 32.224 31.700 -0.007 0.000 0.777 148 S N -3.331 112.365 115.700 -0.007 0.000 2.688 148 S HA 0.091 4.556 4.470 -0.008 0.000 0.269 148 S C -1.917 172.679 174.600 -0.007 0.000 1.060 148 S CA -0.394 57.801 58.200 -0.007 0.000 0.844 148 S CB 1.207 64.403 63.200 -0.007 0.000 1.095 148 S HN -0.605 7.701 8.310 -0.007 0.000 0.466 149 S N -0.291 115.405 115.700 -0.007 0.000 2.543 149 S HA 0.169 4.635 4.470 -0.005 0.000 0.274 149 S C -0.184 174.413 174.600 -0.006 0.000 1.149 149 S CA 0.204 58.401 58.200 -0.006 0.000 0.866 149 S CB 1.303 64.499 63.200 -0.006 0.000 1.111 149 S HN 0.240 8.545 8.310 -0.007 0.000 0.457 150 G N 0.000 108.797 108.800 -0.005 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 150 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 150 G HN 0.000 8.287 8.290 -0.005 0.000 0.925