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 1wlm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAA STDIAGLEES FRKFAIHGDP KASGQEMNGK NWAKLCKDCK DATA SEQUENCE VADGKAVTGT DVDIVFSKVK AKSARVINYE EFKKALEELA TKRFKGKSKE DATA SEQUENCE EAFDAICQLI AGKEPANIGV TKAKTGGAVD RLTDTSKYTG SHKERSGPSS DATA SEQUENCE G 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 3.178 118.879 115.700 0.002 0.000 2.384 2 S HA 0.053 4.524 4.470 0.002 0.000 0.217 2 S C 0.602 175.203 174.600 0.002 0.000 1.041 2 S CA 0.345 58.546 58.200 0.002 0.000 0.948 2 S CB 0.641 63.843 63.200 0.002 0.000 0.872 2 S HN 0.247 8.558 8.310 0.002 0.000 0.512 3 S N 1.285 116.987 115.700 0.003 0.000 3.278 3 S HA -0.059 4.412 4.470 0.003 0.000 0.857 3 S C -0.090 174.512 174.600 0.003 0.000 1.108 3 S CA -0.326 57.876 58.200 0.003 0.000 1.109 3 S CB 0.683 63.884 63.200 0.003 0.000 0.774 3 S HN -0.438 7.874 8.310 0.003 0.000 0.261 4 G N 3.344 112.146 108.800 0.003 0.000 2.460 4 G HA2 -0.182 3.780 3.960 0.004 0.000 0.230 4 G HA3 -0.182 3.781 3.960 0.004 0.000 0.230 4 G C -0.786 174.116 174.900 0.004 0.000 1.248 4 G CA -0.083 45.019 45.100 0.004 0.000 0.863 4 G HN 0.034 8.326 8.290 0.003 0.000 0.549 5 S N 2.837 118.539 115.700 0.004 0.000 2.667 5 S HA -0.000 4.472 4.470 0.004 0.000 0.304 5 S C -0.395 174.208 174.600 0.004 0.000 1.135 5 S CA -0.356 57.846 58.200 0.004 0.000 1.125 5 S CB 0.653 63.855 63.200 0.003 0.000 0.996 5 S HN -0.089 8.223 8.310 0.004 0.000 0.474 6 S N 4.405 120.108 115.700 0.004 0.000 3.400 6 S HA -0.242 4.231 4.470 0.005 0.000 0.854 6 S C -1.482 173.121 174.600 0.005 0.000 1.167 6 S CA 0.924 59.126 58.200 0.005 0.000 0.985 6 S CB 0.402 63.605 63.200 0.005 0.000 0.666 6 S HN 0.236 8.548 8.310 0.004 0.000 0.276 7 G N 3.049 111.852 108.800 0.006 0.000 1.882 7 G HA2 0.077 4.041 3.960 0.007 0.000 0.256 7 G HA3 0.077 4.041 3.960 0.006 0.000 0.256 7 G C -1.990 172.914 174.900 0.007 0.000 2.065 7 G CA -0.090 45.014 45.100 0.006 0.000 0.882 7 G HN -0.100 8.194 8.290 0.006 0.000 0.574 8 M N 0.973 120.577 119.600 0.007 0.000 2.724 8 M HA 0.413 4.898 4.480 0.008 0.000 0.280 8 M C -2.104 174.201 176.300 0.009 0.000 1.090 8 M CA -0.241 55.063 55.300 0.008 0.000 0.838 8 M CB 1.552 34.156 32.600 0.007 0.000 1.729 8 M HN -0.322 7.973 8.290 0.007 0.000 0.530 9 A N 0.491 123.317 122.820 0.009 0.000 2.549 9 A HA 0.902 5.228 4.320 0.010 0.000 0.297 9 A C -2.363 175.228 177.584 0.011 0.000 0.983 9 A CA -0.157 51.886 52.037 0.010 0.000 0.654 9 A CB 0.660 19.666 19.000 0.011 0.000 1.319 9 A HN 1.704 9.859 8.150 0.009 0.000 0.428 10 A N 0.499 123.327 122.820 0.012 0.000 2.430 10 A HA 0.992 5.320 4.320 0.012 0.000 0.300 10 A C -1.063 176.530 177.584 0.016 0.000 1.124 10 A CA -0.740 51.305 52.037 0.013 0.000 0.766 10 A CB 1.691 20.698 19.000 0.012 0.000 1.328 10 A HN 0.693 8.851 8.150 0.013 0.000 0.424 11 S N -0.416 115.294 115.700 0.016 0.000 2.599 11 S HA 0.204 4.687 4.470 0.021 0.000 0.269 11 S C -1.166 173.446 174.600 0.020 0.000 1.135 11 S CA -0.020 58.191 58.200 0.020 0.000 1.027 11 S CB 1.269 64.481 63.200 0.020 0.000 1.129 11 S HN -0.048 8.271 8.310 0.015 0.000 0.458 12 T N 2.419 116.987 114.554 0.023 0.000 3.056 12 T HA 0.119 4.482 4.350 0.020 0.000 0.243 12 T C -0.208 174.510 174.700 0.031 0.000 0.995 12 T CA 0.350 62.464 62.100 0.024 0.000 1.091 12 T CB 0.512 69.393 68.868 0.022 0.000 0.990 12 T HN 0.079 8.333 8.240 0.025 0.000 0.464 13 D N 1.755 122.177 120.400 0.037 0.000 2.312 13 D HA 0.111 4.783 4.640 0.053 0.000 0.248 13 D C 0.354 176.682 176.300 0.047 0.000 1.086 13 D CA -0.336 53.693 54.000 0.049 0.000 0.948 13 D CB 0.951 41.784 40.800 0.056 0.000 1.162 13 D HN -0.330 8.061 8.370 0.034 0.000 0.446 14 I N 2.333 122.936 120.570 0.056 0.000 2.058 14 I HA -0.330 3.861 4.170 0.035 0.000 0.235 14 I C 0.631 176.782 176.117 0.057 0.000 1.053 14 I CA 1.103 62.433 61.300 0.050 0.000 1.313 14 I CB -0.367 37.664 38.000 0.051 0.000 1.039 14 I HN 0.239 8.490 8.210 0.068 0.000 0.396 15 A N -1.053 121.810 122.820 0.072 0.000 2.301 15 A HA -0.186 4.176 4.320 0.069 0.000 0.283 15 A C -0.667 176.956 177.584 0.065 0.000 1.419 15 A CA 0.869 52.945 52.037 0.064 0.000 0.730 15 A CB -1.408 17.622 19.000 0.049 0.000 1.161 15 A HN 0.048 8.251 8.150 0.088 0.000 0.356 16 G N -1.682 107.168 108.800 0.083 0.000 3.751 16 G HA2 -0.180 3.826 3.960 0.077 0.000 0.216 16 G HA3 -0.180 3.829 3.960 0.081 0.000 0.216 16 G C -0.175 174.802 174.900 0.128 0.000 0.911 16 G CA 0.098 45.252 45.100 0.089 0.000 0.869 16 G HN 0.020 8.370 8.290 0.100 0.000 0.462 17 L N 2.599 123.915 121.223 0.154 0.000 1.932 17 L HA -0.376 4.097 4.340 0.221 0.000 0.217 17 L C 1.039 178.078 176.870 0.282 0.000 1.077 17 L CA 2.918 57.897 54.840 0.232 0.000 0.765 17 L CB -0.126 42.078 42.059 0.241 0.000 0.888 17 L HN -0.300 8.011 8.230 0.135 0.000 0.433 18 E N -1.197 119.153 120.200 0.250 0.000 2.233 18 E HA -0.518 3.865 4.350 0.055 0.000 0.199 18 E C 2.057 178.701 176.600 0.074 0.000 1.004 18 E CA 3.293 59.691 56.400 -0.002 0.000 0.819 18 E CB -0.719 28.715 29.700 -0.443 0.000 0.738 18 E HN -0.017 8.512 8.360 0.282 0.000 0.478 19 E N -1.395 118.859 120.200 0.090 0.000 2.072 19 E HA -0.225 4.148 4.350 0.039 0.000 0.191 19 E C 2.084 178.753 176.600 0.116 0.000 0.985 19 E CA 3.027 59.472 56.400 0.076 0.000 0.801 19 E CB -0.478 29.261 29.700 0.064 0.000 0.750 19 E HN 0.363 8.652 8.360 0.103 0.132 0.452 20 S N 0.796 116.609 115.700 0.187 0.000 2.377 20 S HA -0.203 4.399 4.470 0.221 0.000 0.223 20 S C 1.685 176.492 174.600 0.345 0.000 1.030 20 S CA 3.647 62.010 58.200 0.271 0.000 0.970 20 S CB 0.165 63.548 63.200 0.306 0.000 0.830 20 S HN -0.021 8.297 8.310 0.197 0.110 0.473 21 F N 4.361 124.370 119.950 0.099 0.000 2.065 21 F HA -0.422 4.056 4.527 -0.081 0.000 0.298 21 F C 1.196 176.998 175.800 0.003 0.000 1.112 21 F CA 3.641 61.591 58.000 -0.083 0.000 1.212 21 F CB -0.192 38.599 39.000 -0.348 0.000 0.975 21 F HN 0.491 9.014 8.300 0.372 0.000 0.476 22 R N -1.752 118.631 120.500 -0.195 0.000 2.096 22 R HA -0.573 3.408 4.340 -0.600 0.000 0.240 22 R C 2.251 178.426 176.300 -0.208 0.000 1.139 22 R CA 4.470 60.391 56.100 -0.298 0.000 0.952 22 R CB -0.342 29.910 30.300 -0.081 0.000 0.854 22 R HN -0.198 8.149 8.270 0.129 0.000 0.436 23 K N -0.428 119.929 120.400 -0.072 0.000 2.001 23 K HA -0.397 3.857 4.320 -0.109 0.000 0.214 23 K C 2.648 179.182 176.600 -0.109 0.000 1.050 23 K CA 3.235 59.467 56.287 -0.091 0.000 0.934 23 K CB -0.164 32.286 32.500 -0.083 0.000 0.718 23 K HN -0.803 7.375 8.250 0.003 0.074 0.443 24 F N -2.725 117.172 119.950 -0.088 0.000 2.234 24 F HA -0.300 4.279 4.527 0.088 0.000 0.299 24 F C 2.703 178.436 175.800 -0.112 0.000 1.087 24 F CA 3.354 61.333 58.000 -0.035 0.000 1.340 24 F CB -0.343 38.642 39.000 -0.024 0.000 1.031 24 F HN -0.373 8.129 8.300 0.338 0.000 0.500 25 A N 0.697 123.406 122.820 -0.186 0.000 1.873 25 A HA -0.246 3.952 4.320 -0.203 0.000 0.215 25 A C 0.980 178.492 177.584 -0.119 0.000 1.186 25 A CA 2.840 54.684 52.037 -0.321 0.000 0.616 25 A CB -0.256 18.227 19.000 -0.862 0.000 0.823 25 A HN 0.518 8.240 8.150 -0.332 0.229 0.442 26 I N -9.074 111.426 120.570 -0.117 0.000 3.810 26 I HA 0.035 4.181 4.170 -0.040 0.000 0.322 26 I C -1.313 174.786 176.117 -0.030 0.000 1.288 26 I CA -1.144 60.119 61.300 -0.063 0.000 1.143 26 I CB -0.961 36.990 38.000 -0.082 0.000 1.012 26 I HN -0.117 7.879 8.210 -0.162 0.116 0.423 27 H N 4.988 123.995 119.070 -0.106 0.000 3.243 27 H HA -0.241 4.260 4.556 -0.164 -0.044 0.267 27 H C 1.708 176.990 175.328 -0.078 0.000 0.875 27 H CA 1.852 57.831 56.048 -0.115 0.000 1.413 27 H CB 0.209 29.915 29.762 -0.093 0.000 1.459 27 H HN -0.654 7.520 8.280 0.089 0.159 0.536 28 G N 9.106 117.664 108.800 -0.404 0.000 4.236 28 G HA2 -0.589 3.198 3.960 -0.290 0.000 0.222 28 G HA3 -0.589 3.214 3.960 -0.263 0.000 0.222 28 G C -0.335 174.501 174.900 -0.106 0.000 1.354 28 G CA 0.828 45.764 45.100 -0.273 0.000 0.966 28 G HN 0.606 8.632 8.290 -0.441 0.000 0.624 29 D N 4.370 124.751 120.400 -0.032 0.000 2.660 29 D HA -0.043 4.593 4.640 -0.008 0.000 0.253 29 D C -1.200 175.079 176.300 -0.035 0.000 1.256 29 D CA 0.530 54.522 54.000 -0.013 0.000 0.914 29 D CB 0.419 41.228 40.800 0.014 0.000 1.137 29 D HN -0.215 8.104 8.370 0.022 0.064 0.542 30 P HA -0.075 4.317 4.420 -0.047 0.000 0.227 30 P C 0.227 177.511 177.300 -0.026 0.000 1.161 30 P CA 1.184 64.262 63.100 -0.038 0.000 0.788 30 P CB 0.695 32.374 31.700 -0.036 0.000 0.822 31 K N -2.377 118.014 120.400 -0.016 0.000 2.076 31 K HA -0.152 4.162 4.320 -0.010 0.000 0.204 31 K C -0.259 176.336 176.600 -0.009 0.000 1.051 31 K CA 0.515 56.796 56.287 -0.009 0.000 0.949 31 K CB -0.237 32.262 32.500 -0.001 0.000 0.726 31 K HN 0.188 8.407 8.250 -0.013 0.023 0.443 32 A N -0.220 122.594 122.820 -0.010 0.000 2.584 32 A HA -0.139 4.181 4.320 -0.001 0.000 0.239 32 A C -0.225 177.346 177.584 -0.022 0.000 1.043 32 A CA 0.622 52.651 52.037 -0.012 0.000 0.756 32 A CB 0.435 19.424 19.000 -0.018 0.000 0.963 32 A HN -0.204 7.941 8.150 -0.009 0.000 0.511 33 S N 1.835 117.526 115.700 -0.015 0.000 2.503 33 S HA -0.024 4.434 4.470 -0.020 0.000 0.215 33 S C 0.027 174.610 174.600 -0.028 0.000 1.003 33 S CA 0.610 58.800 58.200 -0.016 0.000 0.910 33 S CB 0.781 63.980 63.200 -0.001 0.000 0.790 33 S HN 0.223 8.530 8.310 -0.005 0.000 0.514 34 G N -1.686 107.089 108.800 -0.043 0.000 2.167 34 G HA2 -0.232 3.620 3.960 -0.181 0.000 0.194 34 G HA3 -0.232 3.677 3.960 -0.085 0.000 0.194 34 G C 0.093 175.000 174.900 0.011 0.000 1.027 34 G CA 0.067 45.115 45.100 -0.086 0.000 0.717 34 G HN 0.022 8.261 8.290 -0.036 0.029 0.501 35 Q N -2.869 116.963 119.800 0.054 0.000 2.402 35 Q HA 0.077 4.524 4.340 0.179 0.000 0.231 35 Q C -0.489 175.634 176.000 0.206 0.000 0.888 35 Q CA 0.695 56.580 55.803 0.135 0.000 0.938 35 Q CB 0.912 29.700 28.738 0.084 0.000 1.086 35 Q HN 0.123 8.408 8.270 0.026 0.000 0.543 36 E N -2.346 117.938 120.200 0.140 0.000 2.336 36 E HA 0.632 5.296 4.350 0.262 -0.157 0.267 36 E C -1.573 175.108 176.600 0.134 0.000 0.906 36 E CA -1.970 54.536 56.400 0.178 0.000 0.781 36 E CB 3.260 33.034 29.700 0.123 0.000 1.261 36 E HN -0.532 7.868 8.360 0.066 0.000 0.436 37 M N 0.606 120.351 119.600 0.242 0.000 2.213 37 M HA 0.314 4.849 4.480 0.092 0.000 0.286 37 M C -2.181 174.334 176.300 0.358 0.000 1.008 37 M CA -0.426 55.016 55.300 0.237 0.000 0.937 37 M CB 3.672 36.499 32.600 0.378 0.000 1.600 37 M HN 0.545 8.992 8.290 0.294 0.020 0.450 38 N N 6.781 125.638 118.700 0.261 0.000 2.518 38 N HA -0.056 4.902 4.740 0.363 0.000 0.266 38 N C 1.127 176.745 175.510 0.181 0.000 1.196 38 N CA 1.151 54.357 53.050 0.261 0.000 0.947 38 N CB 1.999 40.565 38.487 0.131 0.000 1.098 38 N HN 0.503 8.986 8.380 0.172 0.000 0.450 39 G N 2.729 111.401 108.800 -0.214 0.000 2.462 39 G HA2 -0.332 2.771 3.960 -1.429 0.000 0.220 39 G HA3 -0.332 1.950 3.960 -2.797 0.000 0.220 39 G C 1.022 175.671 174.900 -0.418 0.000 1.121 39 G CA 2.182 46.445 45.100 -1.395 0.000 0.758 39 G HN 0.857 9.228 8.290 0.135 0.000 0.559 40 K N -0.627 119.650 120.400 -0.205 0.000 2.097 40 K HA -0.296 3.939 4.320 -0.141 0.000 0.205 40 K C 1.973 178.522 176.600 -0.084 0.000 1.050 40 K CA 3.521 59.737 56.287 -0.118 0.000 0.938 40 K CB -0.068 32.391 32.500 -0.069 0.000 0.718 40 K HN -0.374 7.766 8.250 -0.142 0.025 0.442 41 N N 0.335 119.026 118.700 -0.015 0.000 2.290 41 N HA -0.091 4.593 4.740 -0.092 0.000 0.179 41 N C 1.349 176.929 175.510 0.115 0.000 1.016 41 N CA 2.106 55.166 53.050 0.015 0.000 0.871 41 N CB 0.200 38.725 38.487 0.064 0.000 0.987 41 N HN -0.291 7.992 8.380 0.023 0.112 0.431 42 W N 2.339 123.661 121.300 0.036 0.000 2.315 42 W HA -0.325 4.489 4.660 0.256 0.000 0.323 42 W C 1.044 177.594 176.519 0.051 0.000 1.233 42 W CA 3.389 60.824 57.345 0.150 0.000 1.267 42 W CB -0.245 29.379 29.460 0.273 0.000 1.160 42 W HN 0.770 9.018 8.180 0.316 0.122 0.474 43 A N -2.029 120.515 122.820 -0.460 0.000 1.892 43 A HA -0.468 3.282 4.320 -0.949 0.000 0.218 43 A C 2.316 179.665 177.584 -0.392 0.000 1.188 43 A CA 3.098 54.792 52.037 -0.572 0.000 0.631 43 A CB -0.975 17.860 19.000 -0.276 0.000 0.822 43 A HN 0.116 8.081 8.150 -0.129 0.108 0.447 44 K N -0.413 119.857 120.400 -0.218 0.000 2.032 44 K HA -0.306 3.940 4.320 -0.123 0.000 0.209 44 K C 2.440 178.960 176.600 -0.134 0.000 1.048 44 K CA 2.803 59.015 56.287 -0.125 0.000 0.927 44 K CB -0.060 32.393 32.500 -0.079 0.000 0.712 44 K HN -0.705 7.388 8.250 -0.166 0.057 0.441 45 L N -1.014 120.081 121.223 -0.215 0.000 2.187 45 L HA -0.220 3.465 4.340 -1.091 0.000 0.213 45 L C 0.892 177.424 176.870 -0.564 0.000 1.100 45 L CA 2.873 57.296 54.840 -0.695 0.000 0.765 45 L CB -0.247 41.383 42.059 -0.714 0.000 0.904 45 L HN 0.819 8.775 8.230 -0.128 0.197 0.437 46 C N -3.354 115.631 119.300 -0.526 0.000 2.613 46 C HA -0.084 4.119 4.460 -0.428 0.000 0.273 46 C C -0.168 174.637 174.990 -0.308 0.000 1.304 46 C CA 0.774 59.492 59.018 -0.499 0.000 1.702 46 C CB -1.594 25.681 27.740 -0.775 0.000 1.792 46 C HN -0.047 7.680 8.230 -0.574 0.158 0.588 47 K N 1.884 122.145 120.400 -0.232 0.000 2.309 47 K HA 0.145 4.383 4.320 -0.137 0.000 0.210 47 K C 2.356 178.918 176.600 -0.063 0.000 1.114 47 K CA 1.948 58.156 56.287 -0.132 0.000 0.912 47 K CB 0.772 33.207 32.500 -0.107 0.000 1.198 47 K HN 0.388 8.257 8.250 -0.241 0.237 0.471 48 D N 1.289 121.690 120.400 0.002 0.000 2.144 48 D HA -0.203 4.480 4.640 0.072 0.000 0.199 48 D C 0.915 177.255 176.300 0.066 0.000 0.984 48 D CA 3.308 57.370 54.000 0.102 0.000 0.834 48 D CB -0.442 40.560 40.800 0.337 0.000 0.955 48 D HN 0.386 8.763 8.370 0.011 0.000 0.465 49 C N -4.409 114.873 119.300 -0.029 0.000 2.576 49 C HA -0.158 4.322 4.460 0.034 0.000 0.267 49 C C -1.215 173.741 174.990 -0.056 0.000 1.364 49 C CA 0.568 59.563 59.018 -0.039 0.000 1.723 49 C CB -0.001 27.665 27.740 -0.123 0.000 1.778 49 C HN -0.712 7.431 8.230 -0.132 0.008 0.572 50 K N -1.398 118.961 120.400 -0.068 0.000 3.148 50 K HA -0.386 3.961 4.320 -0.085 -0.078 0.267 50 K C -0.435 176.096 176.600 -0.115 0.000 0.996 50 K CA 0.890 57.128 56.287 -0.082 0.000 0.737 50 K CB -2.852 29.613 32.500 -0.058 0.000 1.308 50 K HN 0.099 8.143 8.250 -0.061 0.170 0.470 51 V N -2.943 116.885 119.914 -0.144 0.000 2.825 51 V HA -0.109 3.930 4.120 -0.135 0.000 0.246 51 V C 0.363 176.362 176.094 -0.159 0.000 1.068 51 V CA 2.279 64.487 62.300 -0.154 0.000 1.088 51 V CB 0.203 31.916 31.823 -0.183 0.000 0.733 51 V HN -0.350 7.626 8.190 -0.164 0.115 0.468 52 A N -1.173 121.547 122.820 -0.166 0.000 2.880 52 A HA 0.075 4.322 4.320 -0.122 0.000 0.328 52 A C -1.429 176.088 177.584 -0.112 0.000 1.440 52 A CA -1.385 50.569 52.037 -0.139 0.000 1.068 52 A CB -1.129 17.775 19.000 -0.161 0.000 1.163 52 A HN 0.386 8.336 8.150 -0.178 0.093 0.510 53 D N 3.478 123.812 120.400 -0.111 0.000 2.158 53 D HA -0.333 4.250 4.640 -0.095 0.000 0.197 53 D C 1.049 177.305 176.300 -0.072 0.000 0.995 53 D CA 2.197 56.139 54.000 -0.096 0.000 0.846 53 D CB 0.691 41.428 40.800 -0.106 0.000 0.941 53 D HN -0.101 8.195 8.370 -0.125 0.000 0.456 54 G N -1.941 106.820 108.800 -0.066 0.000 2.339 54 G HA2 -0.305 3.683 3.960 -0.048 0.000 0.209 54 G HA3 -0.305 3.627 3.960 -0.046 0.000 0.209 54 G C -0.353 174.524 174.900 -0.038 0.000 1.015 54 G CA -0.241 44.829 45.100 -0.049 0.000 0.635 54 G HN 0.072 8.313 8.290 -0.070 0.006 0.499 55 K N 1.275 121.649 120.400 -0.042 0.000 1.997 55 K HA -0.011 4.293 4.320 -0.026 0.000 0.212 55 K C 0.607 177.191 176.600 -0.027 0.000 1.033 55 K CA 1.914 58.181 56.287 -0.033 0.000 0.950 55 K CB 0.419 32.897 32.500 -0.036 0.000 0.751 55 K HN -0.315 7.836 8.250 -0.052 0.068 0.444 56 A N -2.654 120.146 122.820 -0.033 0.000 1.898 56 A HA -0.075 4.239 4.320 -0.011 0.000 0.216 56 A C -0.346 177.229 177.584 -0.014 0.000 1.181 56 A CA 1.496 53.521 52.037 -0.021 0.000 0.620 56 A CB 0.058 19.042 19.000 -0.026 0.000 0.819 56 A HN 0.129 8.251 8.150 -0.047 0.000 0.442 57 V N -1.469 118.428 119.914 -0.029 0.000 2.384 57 V HA 0.146 4.266 4.120 0.000 0.000 0.287 57 V C -1.138 174.938 176.094 -0.030 0.000 1.020 57 V CA -1.196 61.092 62.300 -0.021 0.000 0.850 57 V CB 1.363 33.166 31.823 -0.034 0.000 0.987 57 V HN -0.557 7.605 8.190 -0.047 0.000 0.436 58 T N 1.905 116.451 114.554 -0.012 0.000 2.855 58 T HA 0.335 4.667 4.350 -0.030 0.000 0.281 58 T C 1.170 175.863 174.700 -0.012 0.000 1.007 58 T CA -2.117 59.974 62.100 -0.016 0.000 1.009 58 T CB 2.098 70.963 68.868 -0.005 0.000 0.983 58 T HN -0.303 7.940 8.240 0.004 0.000 0.455 59 G N 2.230 111.012 108.800 -0.030 0.000 2.562 59 G HA2 -0.410 3.513 3.960 -0.062 0.000 0.223 59 G HA3 -0.410 3.525 3.960 -0.042 0.000 0.223 59 G C 0.536 175.439 174.900 0.006 0.000 1.102 59 G CA 2.425 47.504 45.100 -0.034 0.000 0.742 59 G HN 0.620 8.887 8.290 -0.037 0.000 0.587 60 T N 1.115 115.679 114.554 0.017 0.000 2.896 60 T HA -0.237 4.139 4.350 0.043 0.000 0.263 60 T C 1.498 176.238 174.700 0.066 0.000 1.050 60 T CA 3.775 65.898 62.100 0.038 0.000 1.140 60 T CB -0.255 68.629 68.868 0.027 0.000 0.877 60 T HN -0.482 7.721 8.240 0.007 0.041 0.457 61 D N 2.400 122.836 120.400 0.060 0.000 2.097 61 D HA -0.186 4.499 4.640 0.075 0.000 0.195 61 D C 2.229 178.614 176.300 0.141 0.000 0.989 61 D CA 3.739 57.788 54.000 0.081 0.000 0.827 61 D CB -0.068 40.768 40.800 0.060 0.000 0.966 61 D HN 0.068 8.350 8.370 0.038 0.111 0.456 62 V N -0.339 119.666 119.914 0.152 0.000 2.407 62 V HA -0.500 3.854 4.120 0.389 0.000 0.248 62 V C 0.693 177.043 176.094 0.427 0.000 1.055 62 V CA 3.922 66.403 62.300 0.303 0.000 1.049 62 V CB 0.066 31.956 31.823 0.112 0.000 0.662 62 V HN -0.116 8.126 8.190 0.086 0.000 0.455 63 D N -0.116 120.433 120.400 0.248 0.000 2.117 63 D HA -0.252 4.549 4.640 0.268 0.000 0.197 63 D C 2.365 178.839 176.300 0.290 0.000 0.987 63 D CA 3.575 57.721 54.000 0.243 0.000 0.829 63 D CB 0.138 41.012 40.800 0.124 0.000 0.961 63 D HN -0.524 7.843 8.370 0.151 0.093 0.460 64 I N 0.290 120.982 120.570 0.203 0.000 2.163 64 I HA -0.468 3.789 4.170 0.145 0.000 0.240 64 I C 2.254 178.461 176.117 0.150 0.000 1.081 64 I CA 3.483 64.875 61.300 0.152 0.000 1.353 64 I CB 0.288 38.347 38.000 0.099 0.000 1.054 64 I HN -0.265 7.953 8.210 0.169 0.093 0.407 65 V N -0.373 119.644 119.914 0.172 0.000 2.324 65 V HA -0.547 3.606 4.120 0.055 0.000 0.250 65 V C 2.000 178.130 176.094 0.060 0.000 1.060 65 V CA 4.437 66.808 62.300 0.118 0.000 1.042 65 V CB -0.533 31.394 31.823 0.173 0.000 0.650 65 V HN 0.271 8.469 8.190 0.196 0.109 0.450 66 F N -0.723 119.230 119.950 0.005 0.000 2.161 66 F HA -0.380 3.888 4.527 -0.431 0.000 0.300 66 F C 1.443 177.194 175.800 -0.082 0.000 1.089 66 F CA 3.897 61.803 58.000 -0.157 0.000 1.282 66 F CB -0.124 38.895 39.000 0.031 0.000 1.010 66 F HN 0.550 9.017 8.300 0.464 0.111 0.485 67 S N -5.419 110.302 115.700 0.036 0.000 2.575 67 S HA -0.041 4.270 4.470 -0.267 0.000 0.215 67 S C -0.323 174.223 174.600 -0.090 0.000 0.966 67 S CA 1.088 59.250 58.200 -0.063 0.000 0.911 67 S CB -0.104 63.163 63.200 0.112 0.000 0.780 67 S HN -0.320 8.002 8.310 0.231 0.126 0.514 68 K N 0.229 120.579 120.400 -0.084 0.000 2.334 68 K HA -0.019 4.266 4.320 -0.059 0.000 0.195 68 K C 1.004 177.530 176.600 -0.124 0.000 1.045 68 K CA 1.980 58.222 56.287 -0.075 0.000 1.004 68 K CB 0.475 32.956 32.500 -0.032 0.000 0.837 68 K HN -0.326 7.654 8.250 -0.066 0.230 0.510 69 V N -4.168 115.629 119.914 -0.195 0.000 2.500 69 V HA -0.050 3.971 4.120 -0.165 0.000 0.243 69 V C 0.288 176.245 176.094 -0.228 0.000 1.039 69 V CA 0.840 63.010 62.300 -0.216 0.000 1.053 69 V CB 0.802 32.459 31.823 -0.277 0.000 0.695 69 V HN -0.230 7.818 8.190 -0.236 0.000 0.463 70 K N -0.468 119.739 120.400 -0.322 0.000 2.679 70 K HA -0.060 4.283 4.320 -0.228 -0.159 0.280 70 K C -1.145 175.345 176.600 -0.183 0.000 1.040 70 K CA -0.399 55.715 56.287 -0.289 0.000 1.002 70 K CB 1.670 33.894 32.500 -0.459 0.000 1.276 70 K HN -0.677 7.312 8.250 -0.435 0.000 0.492 71 A N -3.077 119.658 122.820 -0.142 0.000 2.380 71 A HA 0.184 4.455 4.320 -0.082 0.000 0.315 71 A C -0.795 176.750 177.584 -0.064 0.000 1.101 71 A CA -1.380 50.605 52.037 -0.086 0.000 0.771 71 A CB 2.421 21.384 19.000 -0.061 0.000 1.287 71 A HN 0.196 8.258 8.150 -0.147 0.000 0.436 72 K N -0.759 119.617 120.400 -0.039 0.000 2.286 72 K HA -0.252 4.061 4.320 -0.012 0.000 0.203 72 K C 0.576 177.172 176.600 -0.007 0.000 1.045 72 K CA 2.250 58.527 56.287 -0.017 0.000 0.935 72 K CB 0.041 32.535 32.500 -0.008 0.000 0.737 72 K HN 0.215 8.443 8.250 -0.038 0.000 0.460 73 S N -0.970 114.722 115.700 -0.014 0.000 2.324 73 S HA -0.054 4.418 4.470 0.004 0.000 0.210 73 S C -0.147 174.452 174.600 -0.002 0.000 1.027 73 S CA 0.773 58.970 58.200 -0.005 0.000 0.945 73 S CB 0.109 63.305 63.200 -0.007 0.000 0.908 73 S HN -0.588 7.663 8.310 -0.024 0.044 0.496 74 A N 1.224 124.034 122.820 -0.017 0.000 2.547 74 A HA -0.022 4.301 4.320 0.005 0.000 0.233 74 A C -0.077 177.506 177.584 -0.002 0.000 1.067 74 A CA 1.144 53.172 52.037 -0.014 0.000 0.763 74 A CB 0.453 19.429 19.000 -0.040 0.000 1.007 74 A HN -0.125 8.008 8.150 -0.028 0.000 0.506 75 R N -2.879 117.644 120.500 0.039 0.000 2.344 75 R HA 0.013 4.416 4.340 0.105 0.000 0.209 75 R C -1.053 175.358 176.300 0.186 0.000 0.886 75 R CA 0.563 56.726 56.100 0.106 0.000 1.040 75 R CB 0.931 31.297 30.300 0.111 0.000 1.114 75 R HN 0.297 8.593 8.270 0.043 0.000 0.547 76 V N -5.049 114.934 119.914 0.115 0.000 3.204 76 V HA 0.411 4.814 4.120 0.364 -0.065 0.316 76 V C -1.736 174.375 176.094 0.029 0.000 1.160 76 V CA -2.580 59.826 62.300 0.177 0.000 1.044 76 V CB 2.741 34.663 31.823 0.165 0.000 1.136 76 V HN -0.835 7.392 8.190 0.061 0.000 0.455 77 I N -7.679 112.959 120.570 0.115 0.000 2.892 77 I HA 0.646 4.908 4.170 -0.084 -0.142 0.306 77 I C -1.760 174.458 176.117 0.170 0.000 1.078 77 I CA -2.481 58.831 61.300 0.021 0.000 1.032 77 I CB 3.690 41.627 38.000 -0.104 0.000 1.229 77 I HN 0.260 8.435 8.210 0.268 0.196 0.435 78 N N 0.204 118.968 118.700 0.107 0.000 2.443 78 N HA 0.376 5.519 4.740 0.282 -0.233 0.293 78 N C 0.558 176.131 175.510 0.104 0.000 1.159 78 N CA -2.384 50.766 53.050 0.167 0.000 0.904 78 N CB 1.999 40.546 38.487 0.099 0.000 1.214 78 N HN -0.569 7.979 8.380 0.015 -0.159 0.513 79 Y N 2.920 123.123 120.300 -0.162 0.000 2.096 79 Y HA -0.593 3.361 4.550 -0.994 0.000 0.278 79 Y C 1.095 176.922 175.900 -0.121 0.000 1.192 79 Y CA 5.089 62.923 58.100 -0.443 0.000 1.143 79 Y CB 0.123 38.381 38.460 -0.337 0.000 0.963 79 Y HN 0.559 8.974 8.280 0.224 0.000 0.505 80 E N -2.613 117.550 120.200 -0.062 0.000 2.070 80 E HA -0.491 3.730 4.350 -0.215 0.000 0.197 80 E C 2.533 179.039 176.600 -0.157 0.000 1.004 80 E CA 3.543 59.863 56.400 -0.132 0.000 0.805 80 E CB -0.676 28.993 29.700 -0.052 0.000 0.744 80 E HN 0.397 8.804 8.360 0.070 -0.006 0.451 81 E N -0.660 119.471 120.200 -0.115 0.000 2.072 81 E HA -0.297 3.950 4.350 -0.173 0.000 0.190 81 E C 2.025 178.494 176.600 -0.217 0.000 0.982 81 E CA 2.643 58.945 56.400 -0.163 0.000 0.803 81 E CB 0.050 29.651 29.700 -0.165 0.000 0.755 81 E HN -0.549 7.962 8.360 -0.066 -0.190 0.453 82 F N 2.077 121.833 119.950 -0.323 0.000 2.065 82 F HA -0.524 3.652 4.527 -0.586 0.000 0.298 82 F C 1.108 176.752 175.800 -0.259 0.000 1.112 82 F CA 3.726 61.508 58.000 -0.364 0.000 1.212 82 F CB 0.142 38.965 39.000 -0.293 0.000 0.975 82 F HN 0.549 8.667 8.300 0.019 0.193 0.476 83 K N -2.189 118.034 120.400 -0.295 0.000 2.209 83 K HA -0.459 3.708 4.320 -0.255 0.000 0.204 83 K C 1.792 178.318 176.600 -0.125 0.000 1.048 83 K CA 3.595 59.764 56.287 -0.195 0.000 0.940 83 K CB -0.545 31.871 32.500 -0.141 0.000 0.729 83 K HN 0.555 8.581 8.250 -0.199 0.105 0.451 84 K N -0.597 119.672 120.400 -0.218 0.000 2.026 84 K HA -0.294 3.912 4.320 -0.190 0.000 0.208 84 K C 2.097 178.603 176.600 -0.157 0.000 1.048 84 K CA 3.479 59.652 56.287 -0.191 0.000 0.929 84 K CB -0.493 31.893 32.500 -0.191 0.000 0.713 84 K HN -0.788 7.167 8.250 -0.242 0.150 0.439 85 A N -0.456 122.211 122.820 -0.256 0.000 1.902 85 A HA -0.210 4.064 4.320 -0.075 0.000 0.217 85 A C 2.202 179.830 177.584 0.073 0.000 1.181 85 A CA 2.997 54.937 52.037 -0.161 0.000 0.623 85 A CB -0.846 17.802 19.000 -0.587 0.000 0.818 85 A HN -0.214 7.616 8.150 -0.394 0.083 0.443 86 L N -3.095 118.141 121.223 0.021 0.000 2.079 86 L HA -0.501 3.952 4.340 0.188 0.000 0.210 86 L C 2.220 179.209 176.870 0.197 0.000 1.081 86 L CA 2.913 57.819 54.840 0.110 0.000 0.752 86 L CB -0.373 41.635 42.059 -0.086 0.000 0.896 86 L HN -0.122 7.910 8.230 -0.217 0.068 0.433 87 E N -2.831 117.485 120.200 0.195 0.000 2.110 87 E HA -0.390 4.145 4.350 0.307 0.000 0.193 87 E C 2.566 179.214 176.600 0.080 0.000 0.988 87 E CA 3.129 59.613 56.400 0.139 0.000 0.804 87 E CB -0.371 29.271 29.700 -0.096 0.000 0.745 87 E HN -0.332 7.996 8.360 0.111 0.098 0.458 88 E N -2.283 117.952 120.200 0.058 0.000 2.208 88 E HA -0.132 4.240 4.350 0.036 0.000 0.193 88 E C 2.196 178.852 176.600 0.092 0.000 0.988 88 E CA 1.435 57.869 56.400 0.057 0.000 0.828 88 E CB -0.082 29.643 29.700 0.042 0.000 0.763 88 E HN -0.533 7.750 8.360 0.043 0.102 0.478 89 L N -3.399 117.901 121.223 0.129 0.000 2.607 89 L HA 0.124 4.526 4.340 0.102 0.000 0.228 89 L C 1.570 178.531 176.870 0.152 0.000 1.123 89 L CA 0.079 54.995 54.840 0.127 0.000 0.890 89 L CB -0.952 41.189 42.059 0.137 0.000 1.103 89 L HN 0.284 8.477 8.230 0.146 0.125 0.468 90 A N 1.597 124.522 122.820 0.175 0.000 1.843 90 A HA -0.145 4.367 4.320 0.320 0.000 0.213 90 A C 1.273 179.000 177.584 0.239 0.000 1.202 90 A CA 3.296 55.471 52.037 0.231 0.000 0.607 90 A CB -0.223 18.898 19.000 0.203 0.000 0.847 90 A HN -0.521 7.513 8.150 0.153 0.208 0.445 91 T N -5.556 109.084 114.554 0.144 0.000 3.023 91 T HA -0.164 4.267 4.350 0.134 0.000 0.266 91 T C 0.953 175.719 174.700 0.110 0.000 1.093 91 T CA 2.682 64.851 62.100 0.116 0.000 1.129 91 T CB 0.216 69.123 68.868 0.064 0.000 0.899 91 T HN -0.573 7.736 8.240 0.114 0.000 0.491 92 K N -1.221 119.239 120.400 0.101 0.000 2.186 92 K HA -0.043 4.310 4.320 0.055 0.000 0.202 92 K C 0.883 177.516 176.600 0.055 0.000 1.052 92 K CA 1.714 58.041 56.287 0.068 0.000 0.965 92 K CB 0.087 32.621 32.500 0.058 0.000 0.746 92 K HN -0.611 7.676 8.250 0.109 0.028 0.457 93 R N -0.322 120.228 120.500 0.083 0.000 2.046 93 R HA -0.075 4.234 4.340 -0.051 0.000 0.223 93 R C 0.961 177.227 176.300 -0.057 0.000 1.179 93 R CA 1.115 57.208 56.100 -0.012 0.000 0.952 93 R CB 0.662 30.945 30.300 -0.029 0.000 0.843 93 R HN -0.628 7.529 8.270 0.143 0.200 0.439 94 F N -1.526 118.425 119.950 0.000 0.000 2.426 94 F HA -0.096 4.429 4.527 -0.003 0.000 0.309 94 F C 0.115 175.917 175.800 0.004 0.000 1.246 94 F CA 0.582 58.582 58.000 0.001 0.000 1.229 94 F CB 0.644 39.647 39.000 0.005 0.000 1.255 94 F HN -0.429 8.192 8.300 0.535 0.000 0.558 95 K N -0.007 120.519 120.400 0.209 0.000 3.017 95 K HA -0.171 4.194 4.320 0.076 0.000 0.359 95 K C 0.322 176.985 176.600 0.104 0.000 1.033 95 K CA 0.617 56.973 56.287 0.114 0.000 1.190 95 K CB -0.130 32.424 32.500 0.090 0.000 1.083 95 K HN -0.064 8.342 8.250 0.261 0.000 0.470 96 G N -1.016 107.827 108.800 0.071 0.000 3.882 96 G HA2 0.205 4.195 3.960 0.051 0.000 0.283 96 G HA3 0.205 4.187 3.960 0.037 0.000 0.283 96 G C -0.924 173.999 174.900 0.039 0.000 1.283 96 G CA -0.679 44.451 45.100 0.050 0.000 1.402 96 G HN 0.123 8.451 8.290 0.063 0.000 0.618 97 K N -0.165 120.263 120.400 0.048 0.000 2.143 97 K HA -0.010 4.315 4.320 0.007 0.000 0.239 97 K C -0.607 175.989 176.600 -0.007 0.000 1.048 97 K CA 0.054 56.346 56.287 0.007 0.000 0.867 97 K CB 0.582 33.060 32.500 -0.037 0.000 1.088 97 K HN -0.812 7.411 8.250 0.084 0.077 0.510 98 S N 0.557 116.241 115.700 -0.027 0.000 2.617 98 S HA 0.027 4.489 4.470 -0.014 0.000 0.269 98 S C 0.956 175.543 174.600 -0.023 0.000 1.292 98 S CA -0.150 58.037 58.200 -0.022 0.000 1.010 98 S CB 1.016 64.202 63.200 -0.023 0.000 0.944 98 S HN -0.012 8.274 8.310 -0.040 0.000 0.536 99 K N 4.232 124.619 120.400 -0.021 0.000 2.074 99 K HA -0.365 3.949 4.320 -0.010 0.000 0.209 99 K C 1.714 178.313 176.600 -0.001 0.000 1.048 99 K CA 3.605 59.877 56.287 -0.025 0.000 0.926 99 K CB -0.130 32.336 32.500 -0.056 0.000 0.713 99 K HN 0.682 8.918 8.250 -0.024 0.000 0.444 100 E N -1.516 118.682 120.200 -0.004 0.000 2.033 100 E HA -0.253 4.150 4.350 0.090 0.000 0.189 100 E C 1.970 178.598 176.600 0.047 0.000 0.979 100 E CA 3.491 59.918 56.400 0.046 0.000 0.802 100 E CB -0.645 29.064 29.700 0.016 0.000 0.763 100 E HN 0.345 8.694 8.360 -0.020 -0.001 0.449 101 E N 0.065 120.250 120.200 -0.026 0.000 2.038 101 E HA -0.305 3.996 4.350 -0.082 0.000 0.195 101 E C 2.198 178.665 176.600 -0.221 0.000 1.000 101 E CA 2.988 59.331 56.400 -0.096 0.000 0.803 101 E CB -0.333 29.314 29.700 -0.089 0.000 0.750 101 E HN 0.187 8.532 8.360 -0.026 0.000 0.448 102 A N -0.750 121.947 122.820 -0.204 0.000 1.883 102 A HA -0.286 3.581 4.320 -0.756 0.000 0.217 102 A C 1.609 179.022 177.584 -0.285 0.000 1.186 102 A CA 3.268 55.093 52.037 -0.353 0.000 0.624 102 A CB -0.616 18.329 19.000 -0.092 0.000 0.822 102 A HN 0.894 8.843 8.150 -0.107 0.136 0.444 103 F N -0.796 119.033 119.950 -0.201 0.000 2.134 103 F HA -0.341 4.131 4.527 -0.093 0.000 0.299 103 F C 1.694 177.415 175.800 -0.131 0.000 1.097 103 F CA 2.847 60.769 58.000 -0.130 0.000 1.264 103 F CB 0.091 39.032 39.000 -0.098 0.000 1.001 103 F HN -0.441 7.937 8.300 0.131 0.000 0.479 104 D N -0.469 119.841 120.400 -0.149 0.000 2.224 104 D HA -0.239 4.233 4.640 -0.281 0.000 0.205 104 D C 2.276 178.427 176.300 -0.249 0.000 0.965 104 D CA 3.642 57.521 54.000 -0.202 0.000 0.852 104 D CB -0.279 40.475 40.800 -0.078 0.000 0.947 104 D HN 0.643 8.802 8.370 -0.015 0.202 0.494 105 A N -0.034 122.536 122.820 -0.417 0.000 1.897 105 A HA -0.119 4.045 4.320 -0.260 0.000 0.215 105 A C 1.441 178.956 177.584 -0.115 0.000 1.181 105 A CA 2.831 54.528 52.037 -0.566 0.000 0.620 105 A CB -0.429 17.537 19.000 -1.724 0.000 0.821 105 A HN 0.202 7.820 8.150 -0.485 0.240 0.443 106 I N -2.726 117.789 120.570 -0.091 0.000 2.546 106 I HA -0.409 4.090 4.170 0.548 0.000 0.255 106 I C 1.401 177.517 176.117 -0.002 0.000 1.163 106 I CA 2.295 63.736 61.300 0.234 0.000 1.457 106 I CB 0.374 38.496 38.000 0.203 0.000 1.092 106 I HN -0.127 7.885 8.210 -0.329 0.000 0.434 107 C N -0.932 118.262 119.300 -0.176 0.000 2.450 107 C HA -0.450 3.932 4.460 -0.130 0.000 0.279 107 C C 1.383 176.352 174.990 -0.035 0.000 1.335 107 C CA 4.577 63.494 59.018 -0.169 0.000 1.749 107 C CB 0.102 27.647 27.740 -0.325 0.000 1.963 107 C HN -0.295 7.645 8.230 -0.283 0.120 0.501 108 Q N -3.022 116.767 119.800 -0.017 0.000 2.437 108 Q HA -0.234 4.119 4.340 0.022 0.000 0.210 108 Q C 0.685 176.723 176.000 0.063 0.000 0.972 108 Q CA 2.196 58.017 55.803 0.030 0.000 0.903 108 Q CB -0.240 28.519 28.738 0.035 0.000 0.967 108 Q HN -0.413 7.713 8.270 -0.047 0.116 0.486 109 L N -3.521 117.746 121.223 0.074 0.000 2.249 109 L HA -0.121 4.256 4.340 0.062 0.000 0.207 109 L C 1.150 178.052 176.870 0.053 0.000 1.090 109 L CA 1.191 56.068 54.840 0.062 0.000 0.802 109 L CB 0.577 42.669 42.059 0.056 0.000 0.947 109 L HN -0.717 7.361 8.230 0.071 0.195 0.453 110 I N -2.343 118.263 120.570 0.060 0.000 2.594 110 I HA -0.179 4.034 4.170 0.072 0.000 0.237 110 I C 0.136 176.329 176.117 0.128 0.000 1.071 110 I CA 1.034 62.389 61.300 0.092 0.000 1.427 110 I CB 0.927 39.007 38.000 0.133 0.000 1.218 110 I HN -0.954 7.181 8.210 0.052 0.106 0.444 111 A N -0.578 122.312 122.820 0.116 0.000 2.558 111 A HA -0.432 4.109 4.320 0.138 -0.138 0.262 111 A C 0.187 177.828 177.584 0.095 0.000 1.049 111 A CA 1.883 53.985 52.037 0.110 0.000 0.804 111 A CB -1.197 17.849 19.000 0.077 0.000 0.957 111 A HN -0.036 8.093 8.150 0.098 0.080 0.520 112 G N 4.963 113.826 108.800 0.105 0.000 2.397 112 G HA2 -0.362 3.643 3.960 0.075 0.000 0.211 112 G HA3 -0.362 3.641 3.960 0.072 0.000 0.211 112 G C -0.039 174.923 174.900 0.102 0.000 1.077 112 G CA -0.265 44.887 45.100 0.086 0.000 0.649 112 G HN 0.129 8.492 8.290 0.121 0.000 0.511 113 K N 2.593 123.070 120.400 0.130 0.000 2.295 113 K HA 0.034 4.427 4.320 0.121 0.000 0.270 113 K C -1.120 175.623 176.600 0.239 0.000 1.011 113 K CA 0.590 56.975 56.287 0.163 0.000 0.953 113 K CB 1.340 33.938 32.500 0.163 0.000 0.956 113 K HN 0.113 8.260 8.250 0.127 0.179 0.477 114 E N 2.385 122.700 120.200 0.191 0.000 2.299 114 E HA 0.204 4.651 4.350 0.163 0.000 0.265 114 E C -1.719 174.839 176.600 -0.070 0.000 0.911 114 E CA -2.918 53.536 56.400 0.091 0.000 0.789 114 E CB 1.281 30.975 29.700 -0.009 0.000 1.246 114 E HN 0.201 8.647 8.360 0.143 0.000 0.427 115 P HA -0.022 3.758 4.420 -1.066 0.000 0.242 115 P C -1.443 175.652 177.300 -0.342 0.000 1.197 115 P CA 0.028 62.461 63.100 -1.111 0.000 0.765 115 P CB 0.381 31.070 31.700 -1.687 0.000 0.936 116 A N -0.346 122.350 122.820 -0.207 0.000 2.609 116 A HA -0.246 3.995 4.320 -0.133 0.000 0.235 116 A C 0.564 178.115 177.584 -0.056 0.000 1.092 116 A CA 0.925 52.895 52.037 -0.111 0.000 0.780 116 A CB 0.394 19.353 19.000 -0.068 0.000 1.031 116 A HN -0.472 7.477 8.150 -0.193 0.085 0.515 117 N N 0.179 118.854 118.700 -0.041 0.000 2.025 117 N HA -0.282 4.457 4.740 -0.001 0.000 0.194 117 N C 0.269 175.780 175.510 0.002 0.000 1.044 117 N CA 2.124 55.166 53.050 -0.013 0.000 0.851 117 N CB 0.423 38.900 38.487 -0.017 0.000 1.036 117 N HN 0.119 8.467 8.380 -0.053 0.000 0.422 118 I N -3.751 116.818 120.570 -0.003 0.000 8.603 118 I HA -0.224 3.948 4.170 0.003 0.000 0.126 118 I C -0.723 175.399 176.117 0.007 0.000 1.853 118 I CA -0.232 61.072 61.300 0.007 0.000 2.050 118 I CB 0.299 38.312 38.000 0.021 0.000 3.850 118 I HN -0.470 7.732 8.210 -0.012 0.000 0.173 119 G N 7.941 116.744 108.800 0.004 0.000 2.687 119 G HA2 -0.019 3.942 3.960 0.001 0.000 0.288 119 G HA3 -0.019 3.941 3.960 0.001 0.000 0.288 119 G C -1.490 173.413 174.900 0.005 0.000 0.713 119 G CA 0.567 45.668 45.100 0.003 0.000 2.023 119 G HN 0.235 8.526 8.290 0.002 0.000 0.529 120 V N 3.866 123.783 119.914 0.006 0.000 2.851 120 V HA 0.253 4.375 4.120 0.003 0.000 0.307 120 V C -0.944 175.152 176.094 0.004 0.000 1.129 120 V CA -1.500 60.803 62.300 0.006 0.000 0.932 120 V CB 3.085 34.914 31.823 0.010 0.000 1.024 120 V HN -0.158 8.024 8.190 0.007 0.012 0.426 121 T N 8.540 123.094 114.554 0.000 0.000 2.767 121 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 121 T C -1.256 173.441 174.700 -0.005 0.000 0.973 121 T CA -0.162 61.937 62.100 -0.002 0.000 0.996 121 T CB -0.012 68.854 68.868 -0.003 0.000 0.927 121 T HN 0.195 8.434 8.240 -0.001 0.000 0.456 122 K N 2.386 122.782 120.400 -0.006 0.000 2.577 122 K HA 0.167 4.479 4.320 -0.013 0.000 0.267 122 K C -1.837 174.755 176.600 -0.012 0.000 0.979 122 K CA 0.156 56.436 56.287 -0.011 0.000 0.942 122 K CB 0.666 33.158 32.500 -0.013 0.000 1.343 122 K HN 0.035 8.283 8.250 -0.004 0.000 0.436 123 A N 1.797 124.607 122.820 -0.016 0.000 2.361 123 A HA 0.728 5.036 4.320 -0.022 0.000 0.297 123 A C -2.012 175.562 177.584 -0.017 0.000 1.036 123 A CA -0.685 51.342 52.037 -0.017 0.000 0.589 123 A CB 1.945 20.938 19.000 -0.012 0.000 1.418 123 A HN 0.505 8.645 8.150 -0.016 0.000 0.539 124 K N 0.597 120.987 120.400 -0.017 0.000 2.610 124 K HA 0.121 4.433 4.320 -0.013 0.000 0.274 124 K C -1.621 174.971 176.600 -0.014 0.000 1.049 124 K CA 0.029 56.307 56.287 -0.015 0.000 0.945 124 K CB 0.893 33.382 32.500 -0.018 0.000 1.313 124 K HN 0.354 8.594 8.250 -0.018 0.000 0.463 125 T N 1.574 116.122 114.554 -0.010 0.000 2.933 125 T HA -0.012 4.333 4.350 -0.009 0.000 0.306 125 T C -0.340 174.355 174.700 -0.009 0.000 1.045 125 T CA -0.158 61.937 62.100 -0.009 0.000 1.143 125 T CB 0.525 69.389 68.868 -0.006 0.000 1.003 125 T HN -0.172 8.062 8.240 -0.009 0.000 0.540 126 G N 1.229 110.024 108.800 -0.008 0.000 2.759 126 G HA2 0.584 4.540 3.960 -0.006 0.000 0.297 126 G HA3 0.584 4.539 3.960 -0.009 0.000 0.297 126 G C -1.338 173.560 174.900 -0.005 0.000 1.434 126 G CA -0.849 44.247 45.100 -0.007 0.000 0.980 126 G HN 0.725 9.011 8.290 -0.008 0.000 0.531 127 G N -0.529 108.269 108.800 -0.002 0.000 3.243 127 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 127 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 127 G C -2.064 172.837 174.900 0.002 0.000 1.267 127 G CA 0.323 45.423 45.100 -0.000 0.000 0.906 127 G HN 0.107 8.396 8.290 -0.002 0.000 0.592 128 A N -1.511 121.311 122.820 0.003 0.000 2.594 128 A HA 0.331 4.654 4.320 0.006 0.000 0.291 128 A C -1.350 176.238 177.584 0.006 0.000 1.105 128 A CA -0.275 51.765 52.037 0.006 0.000 0.694 128 A CB 1.642 20.646 19.000 0.007 0.000 1.291 128 A HN 0.066 8.218 8.150 0.003 0.000 0.410 129 V N 1.054 120.972 119.914 0.007 0.000 2.459 129 V HA 0.167 4.290 4.120 0.006 0.000 0.295 129 V C -0.910 175.189 176.094 0.008 0.000 1.029 129 V CA 0.146 62.450 62.300 0.007 0.000 0.874 129 V CB 1.161 32.988 31.823 0.006 0.000 0.985 129 V HN 0.252 8.447 8.190 0.008 0.000 0.438 130 D N 6.626 127.031 120.400 0.008 0.000 2.326 130 D HA 0.418 5.064 4.640 0.010 0.000 0.248 130 D C -1.084 175.221 176.300 0.008 0.000 1.001 130 D CA -0.395 53.610 54.000 0.008 0.000 0.961 130 D CB 1.625 42.430 40.800 0.008 0.000 1.183 130 D HN 0.194 8.568 8.370 0.007 0.000 0.502 131 R N -0.458 120.047 120.500 0.009 0.000 3.086 131 R HA 0.354 4.698 4.340 0.008 0.000 0.286 131 R C -2.323 173.983 176.300 0.009 0.000 0.958 131 R CA -0.800 55.306 56.100 0.008 0.000 0.822 131 R CB 1.507 31.812 30.300 0.008 0.000 1.382 131 R HN 0.315 8.591 8.270 0.009 0.000 0.519 132 L N 0.338 121.566 121.223 0.009 0.000 4.078 132 L HA 0.271 4.617 4.340 0.010 0.000 0.259 132 L C -2.038 174.838 176.870 0.010 0.000 1.029 132 L CA 0.242 55.088 54.840 0.010 0.000 1.313 132 L CB 1.806 43.871 42.059 0.010 0.000 2.018 132 L HN 0.368 8.604 8.230 0.009 0.000 0.667 133 T N 5.869 120.429 114.554 0.010 0.000 2.871 133 T HA -0.059 4.298 4.350 0.011 0.000 0.296 133 T C -1.217 173.490 174.700 0.012 0.000 0.998 133 T CA 1.108 63.214 62.100 0.011 0.000 1.162 133 T CB 0.249 69.124 68.868 0.010 0.000 0.947 133 T HN 0.029 8.275 8.240 0.010 0.000 0.536 134 D N 7.010 127.418 120.400 0.014 0.000 2.464 134 D HA 0.084 4.734 4.640 0.015 0.000 0.243 134 D C 0.401 176.714 176.300 0.023 0.000 1.104 134 D CA -0.509 53.501 54.000 0.017 0.000 0.883 134 D CB 0.831 41.641 40.800 0.017 0.000 1.050 134 D HN 0.095 8.473 8.370 0.015 0.000 0.524 135 T N 3.855 118.422 114.554 0.021 0.000 2.665 135 T HA -0.197 4.170 4.350 0.027 0.000 0.268 135 T C -0.099 174.628 174.700 0.044 0.000 1.035 135 T CA 1.740 63.856 62.100 0.026 0.000 1.151 135 T CB 0.436 69.312 68.868 0.013 0.000 0.862 135 T HN 0.353 8.603 8.240 0.016 0.000 0.438 136 S N 0.164 115.889 115.700 0.042 0.000 3.441 136 S HA -0.178 4.321 4.470 0.049 0.000 0.521 136 S C -1.531 173.129 174.600 0.101 0.000 0.703 136 S CA 0.649 58.887 58.200 0.064 0.000 1.346 136 S CB 0.559 63.800 63.200 0.069 0.000 1.241 136 S HN 0.007 8.334 8.310 0.029 0.000 0.764 137 K N 3.421 123.856 120.400 0.058 0.000 2.156 137 K HA 0.214 4.524 4.320 -0.016 0.000 0.271 137 K C -0.565 176.071 176.600 0.059 0.000 0.995 137 K CA -0.535 55.754 56.287 0.003 0.000 0.890 137 K CB 0.636 33.095 32.500 -0.068 0.000 1.073 137 K HN -0.064 8.207 8.250 0.036 0.000 0.454 138 Y N 1.096 121.370 120.300 -0.043 0.000 2.406 138 Y HA 0.313 4.834 4.550 -0.047 0.000 0.340 138 Y C -1.107 174.754 175.900 -0.066 0.000 0.975 138 Y CA -1.351 56.721 58.100 -0.046 0.000 1.056 138 Y CB 1.139 39.583 38.460 -0.027 0.000 1.210 138 Y HN 0.080 8.079 8.280 -0.469 0.000 0.448 139 T N 1.986 116.525 114.554 -0.026 0.000 2.926 139 T HA 0.295 4.551 4.350 -0.157 0.000 0.289 139 T C -0.733 173.994 174.700 0.045 0.000 1.054 139 T CA -1.407 60.628 62.100 -0.108 0.000 1.015 139 T CB 2.185 70.846 68.868 -0.345 0.000 1.167 139 T HN -0.207 8.048 8.240 0.025 0.000 0.526 140 G N 1.386 110.219 108.800 0.054 0.000 2.482 140 G HA2 0.039 4.065 3.960 0.109 0.000 0.184 140 G HA3 0.039 4.057 3.960 0.097 0.000 0.184 140 G C -0.648 174.330 174.900 0.131 0.000 1.331 140 G CA 0.142 45.303 45.100 0.102 0.000 0.668 140 G HN 0.061 8.359 8.290 0.013 0.000 0.631 141 S N 3.030 118.796 115.700 0.110 0.000 2.420 141 S HA 0.068 4.603 4.470 0.108 0.000 0.313 141 S C -1.055 173.653 174.600 0.180 0.000 1.079 141 S CA -0.010 58.258 58.200 0.113 0.000 1.104 141 S CB 0.019 63.258 63.200 0.066 0.000 0.969 141 S HN -0.100 8.258 8.310 0.080 0.000 0.471 142 H N 2.707 121.779 119.070 0.003 0.000 2.950 142 H HA 0.028 4.582 4.556 -0.004 0.000 0.307 142 H C -1.241 174.087 175.328 -0.000 0.000 1.403 142 H CA 0.460 56.507 56.048 -0.002 0.000 1.145 142 H CB 0.898 30.655 29.762 -0.008 0.000 1.844 142 H HN -0.228 8.133 8.280 0.134 0.000 0.515 143 K N -0.159 120.031 120.400 -0.350 0.000 3.974 143 K HA -0.227 3.979 4.320 -0.191 0.000 0.280 143 K C -0.691 175.790 176.600 -0.199 0.000 0.949 143 K CA 0.362 56.436 56.287 -0.355 0.000 0.817 143 K CB -0.622 31.500 32.500 -0.629 0.000 1.535 143 K HN 0.291 8.488 8.250 -0.088 0.000 0.444 144 E N 0.869 121.008 120.200 -0.100 0.000 2.065 144 E HA -0.077 4.232 4.350 -0.068 0.000 0.191 144 E C 0.077 176.647 176.600 -0.049 0.000 0.960 144 E CA 0.969 57.333 56.400 -0.061 0.000 0.824 144 E CB 0.326 30.008 29.700 -0.030 0.000 0.793 144 E HN 0.118 8.435 8.360 -0.072 0.000 0.459 145 R N 0.817 121.294 120.500 -0.038 0.000 2.734 145 R HA -0.024 4.301 4.340 -0.024 0.000 0.266 145 R C -0.683 175.596 176.300 -0.034 0.000 1.044 145 R CA 0.261 56.344 56.100 -0.029 0.000 1.128 145 R CB 0.438 30.726 30.300 -0.020 0.000 1.010 145 R HN -0.252 7.997 8.270 -0.034 0.000 0.461 146 S N -0.488 115.197 115.700 -0.026 0.000 2.566 146 S HA 0.339 4.791 4.470 -0.031 0.000 0.298 146 S C -0.997 173.592 174.600 -0.017 0.000 1.083 146 S CA -1.293 56.892 58.200 -0.025 0.000 0.978 146 S CB 1.499 64.686 63.200 -0.023 0.000 1.073 146 S HN 0.133 8.431 8.310 -0.020 0.000 0.491 147 G N 1.891 110.682 108.800 -0.015 0.000 2.579 147 G HA2 0.077 4.031 3.960 -0.009 0.000 0.292 147 G HA3 0.077 4.031 3.960 -0.010 0.000 0.292 147 G C -1.998 172.897 174.900 -0.009 0.000 1.484 147 G CA 0.062 45.156 45.100 -0.011 0.000 0.813 147 G HN -0.097 8.182 8.290 -0.017 0.000 0.515 148 P HA 0.060 4.477 4.420 -0.005 0.000 0.214 148 P C -0.670 176.628 177.300 -0.004 0.000 1.162 148 P CA 0.632 63.729 63.100 -0.005 0.000 0.871 148 P CB 0.693 32.391 31.700 -0.004 0.000 0.783 149 S N -5.685 110.013 115.700 -0.003 0.000 5.037 149 S HA -0.013 4.456 4.470 -0.002 0.000 0.158 149 S C -0.383 174.216 174.600 -0.002 0.000 1.095 149 S CA -0.097 58.102 58.200 -0.002 0.000 1.338 149 S CB -0.147 63.053 63.200 -0.001 0.000 1.762 149 S HN -0.564 7.744 8.310 -0.003 0.000 0.498 150 S N 4.988 120.687 115.700 -0.002 0.000 2.546 150 S HA 0.019 4.488 4.470 -0.001 0.000 0.290 150 S C 0.097 174.696 174.600 -0.002 0.000 1.262 150 S CA 0.972 59.171 58.200 -0.001 0.000 1.083 150 S CB 0.185 63.384 63.200 -0.001 0.000 0.859 150 S HN -0.079 8.230 8.310 -0.002 0.000 0.495 151 G N 0.000 108.799 108.800 -0.001 0.000 5.446 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 151 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 151 G HN 0.000 8.289 8.290 -0.001 0.000 0.925