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 1iuf_1_A DATA FIRST_RESID -2 DATA SEQUENCE GIHMGKIKRR AITEHEKRAL RHYFFQLQNR SGQQDLIEWF REKFGKDISQ DATA SEQUENCE PSVSQILSSK YSYLDNTVEK PWDVKRNRPP KYPLLEAALF EWQVQQGDDA DATA SEQUENCE TLSGETIKRA AAILWHKIPE YQDQPVPNFS NGWLEGFRKR HILH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.981 3.960 0.034 0.000 0.244 -2 G C 0.000 174.936 174.900 0.061 0.000 0.946 -2 G CA 0.000 45.133 45.100 0.056 0.000 0.502 -1 I N 0.387 120.990 120.570 0.055 0.000 2.962 -1 I HA 0.197 4.396 4.170 0.048 0.000 0.246 -1 I C 0.080 176.269 176.117 0.121 0.000 1.091 -1 I CA -0.171 61.162 61.300 0.055 0.000 1.469 -1 I CB -0.457 37.556 38.000 0.021 0.000 1.324 -1 I HN -0.345 7.884 8.210 0.032 0.000 0.461 0 H N -1.432 117.634 119.070 -0.006 0.000 4.396 0 H HA -0.180 4.373 4.556 -0.005 0.000 0.255 0 H C -0.471 174.851 175.328 -0.010 0.000 0.574 0 H CA 0.406 56.450 56.048 -0.007 0.000 0.744 0 H CB 0.470 30.228 29.762 -0.007 0.000 0.934 0 H HN -0.286 7.987 8.280 -0.011 0.000 0.417 1 M N -0.091 119.635 119.600 0.209 0.000 2.018 1 M HA 0.329 4.850 4.480 0.069 0.000 0.311 1 M C -1.116 175.234 176.300 0.084 0.000 0.928 1 M CA -0.072 55.289 55.300 0.102 0.000 0.911 1 M CB 0.143 32.779 32.600 0.061 0.000 1.447 1 M HN -0.013 8.501 8.290 0.373 0.000 0.407 2 G N 2.831 111.655 108.800 0.041 0.000 3.209 2 G HA2 0.319 4.286 3.960 0.011 0.000 0.236 2 G HA3 0.319 4.266 3.960 -0.022 0.000 0.236 2 G C -1.081 173.822 174.900 0.006 0.000 1.329 2 G CA -0.729 44.375 45.100 0.007 0.000 1.015 2 G HN 0.291 8.603 8.290 0.037 0.000 0.571 3 K N -0.704 119.695 120.400 -0.002 0.000 2.315 3 K HA 0.277 4.614 4.320 0.027 0.000 0.215 3 K C 0.869 177.484 176.600 0.025 0.000 1.047 3 K CA -0.274 56.025 56.287 0.020 0.000 1.020 3 K CB 0.895 33.417 32.500 0.037 0.000 1.211 3 K HN 0.102 8.341 8.250 -0.018 0.000 0.462 4 I N -4.274 116.314 120.570 0.030 0.000 4.909 4 I HA -0.402 3.843 4.170 0.124 0.000 0.038 4 I C -0.159 176.032 176.117 0.123 0.000 0.635 4 I CA 0.302 61.648 61.300 0.075 0.000 0.201 4 I CB -1.031 36.960 38.000 -0.014 0.000 0.318 4 I HN -0.056 8.168 8.210 0.025 0.000 0.151 5 K N -0.847 119.641 120.400 0.146 0.000 6.281 5 K HA -0.443 3.953 4.320 0.126 0.000 0.629 5 K C 0.365 177.036 176.600 0.118 0.000 1.517 5 K CA 0.757 57.118 56.287 0.123 0.000 1.607 5 K CB -0.267 32.278 32.500 0.075 0.000 1.837 5 K HN 0.368 8.709 8.250 0.151 0.000 0.354 6 R N -2.363 118.209 120.500 0.120 0.000 1.195 6 R HA -0.487 3.797 4.340 -0.093 0.000 0.014 6 R C -0.397 175.835 176.300 -0.113 0.000 0.961 6 R CA 3.201 59.285 56.100 -0.027 0.000 1.984 6 R CB -0.993 29.295 30.300 -0.020 0.000 0.125 6 R HN 0.664 9.048 8.270 0.190 0.000 0.732 7 R N -2.525 117.987 120.500 0.019 0.000 4.019 7 R HA 0.252 4.595 4.340 0.005 0.000 0.140 7 R C -0.148 176.251 176.300 0.166 0.000 1.486 7 R CA 0.084 56.213 56.100 0.049 0.000 1.119 7 R CB 0.776 31.072 30.300 -0.007 0.000 1.357 7 R HN 0.131 8.386 8.270 0.051 0.046 0.449 8 A N 0.494 123.387 122.820 0.122 0.000 4.453 8 A HA -0.428 4.177 4.320 0.115 -0.216 0.327 8 A C -1.424 176.258 177.584 0.164 0.000 1.888 8 A CA 1.506 53.623 52.037 0.133 0.000 0.787 8 A CB -1.332 17.744 19.000 0.127 0.000 1.389 8 A HN 0.122 8.325 8.150 0.087 0.000 0.476 9 I N -3.043 117.643 120.570 0.194 0.000 8.900 9 I HA -0.346 4.285 4.170 0.247 -0.313 0.126 9 I C -1.506 174.755 176.117 0.240 0.000 1.856 9 I CA 0.637 62.077 61.300 0.233 0.000 2.051 9 I CB -0.263 37.883 38.000 0.244 0.000 3.903 9 I HN -0.116 8.285 8.210 0.187 -0.078 0.173 10 T N 1.468 116.180 114.554 0.263 0.000 2.606 10 T HA 0.223 4.780 4.350 0.346 0.000 0.280 10 T C -0.605 174.286 174.700 0.319 0.000 1.074 10 T CA -0.976 61.294 62.100 0.283 0.000 1.140 10 T CB 1.469 70.453 68.868 0.192 0.000 1.631 10 T HN -0.416 7.983 8.240 0.265 0.000 0.464 11 E N 1.104 121.464 120.200 0.267 0.000 2.033 11 E HA -0.253 4.293 4.350 0.325 0.000 0.189 11 E C 1.299 178.080 176.600 0.302 0.000 0.979 11 E CA 3.046 59.609 56.400 0.271 0.000 0.802 11 E CB 0.094 29.893 29.700 0.165 0.000 0.763 11 E HN 0.457 8.937 8.360 0.200 0.000 0.449 12 H N -0.648 118.508 119.070 0.144 0.000 2.489 12 H HA -0.184 4.452 4.556 0.133 0.000 0.295 12 H C 2.442 177.916 175.328 0.243 0.000 1.082 12 H CA 2.572 58.709 56.048 0.148 0.000 1.295 12 H CB -0.035 29.785 29.762 0.096 0.000 1.380 12 H HN 0.055 8.525 8.280 0.317 0.000 0.548 13 E N -2.196 118.211 120.200 0.344 0.000 2.150 13 E HA -0.284 4.442 4.350 0.626 0.000 0.193 13 E C 1.777 178.628 176.600 0.420 0.000 0.985 13 E CA 3.117 59.788 56.400 0.451 0.000 0.814 13 E CB -0.081 29.830 29.700 0.352 0.000 0.752 13 E HN -0.018 8.491 8.360 0.320 0.044 0.466 14 K N -0.219 120.352 120.400 0.284 0.000 2.029 14 K HA -0.151 4.274 4.320 0.175 0.000 0.205 14 K C 1.895 178.516 176.600 0.035 0.000 1.042 14 K CA 2.586 58.986 56.287 0.189 0.000 0.949 14 K CB -0.061 32.607 32.500 0.280 0.000 0.740 14 K HN -0.209 8.077 8.250 0.295 0.141 0.442 15 R N -0.486 120.049 120.500 0.060 0.000 2.133 15 R HA -0.360 3.935 4.340 -0.076 0.000 0.247 15 R C 2.422 178.647 176.300 -0.125 0.000 1.151 15 R CA 3.449 59.526 56.100 -0.038 0.000 0.971 15 R CB -0.179 30.135 30.300 0.023 0.000 0.866 15 R HN -0.242 8.117 8.270 0.148 0.000 0.447 16 A N -2.298 120.431 122.820 -0.152 0.000 1.975 16 A HA -0.158 4.023 4.320 -0.232 0.000 0.215 16 A C 1.444 178.741 177.584 -0.477 0.000 1.170 16 A CA 2.556 54.409 52.037 -0.306 0.000 0.656 16 A CB -0.341 18.497 19.000 -0.270 0.000 0.821 16 A HN -0.431 7.664 8.150 -0.062 0.019 0.449 17 L N -0.997 120.010 121.223 -0.360 0.000 2.027 17 L HA -0.302 3.823 4.340 -0.359 0.000 0.206 17 L C 1.734 178.519 176.870 -0.142 0.000 1.074 17 L CA 2.436 57.115 54.840 -0.269 0.000 0.745 17 L CB -0.446 41.558 42.059 -0.092 0.000 0.898 17 L HN -0.890 7.113 8.230 -0.186 0.116 0.433 18 R N -2.000 118.347 120.500 -0.256 0.000 2.073 18 R HA -0.476 3.676 4.340 -0.314 0.000 0.234 18 R C 2.090 178.286 176.300 -0.174 0.000 1.134 18 R CA 3.547 59.425 56.100 -0.369 0.000 0.952 18 R CB -0.720 29.133 30.300 -0.745 0.000 0.850 18 R HN 0.520 8.518 8.270 -0.274 0.107 0.433 19 H N -1.001 117.989 119.070 -0.133 0.000 2.521 19 H HA -0.117 4.434 4.556 -0.007 0.000 0.286 19 H C 2.400 177.712 175.328 -0.026 0.000 1.034 19 H CA 2.220 58.224 56.048 -0.075 0.000 1.278 19 H CB -0.337 29.343 29.762 -0.137 0.000 1.386 19 H HN -0.545 7.608 8.280 -0.212 0.000 0.567 20 Y N 1.296 121.554 120.300 -0.071 0.000 2.062 20 Y HA -0.375 4.086 4.550 -0.149 0.000 0.272 20 Y C 1.119 177.033 175.900 0.023 0.000 1.117 20 Y CA 2.361 60.387 58.100 -0.124 0.000 1.095 20 Y CB -0.415 37.859 38.460 -0.311 0.000 0.985 20 Y HN -0.895 7.213 8.280 0.036 0.193 0.479 21 F N -3.449 116.577 119.950 0.127 0.000 2.407 21 F HA -0.290 4.242 4.527 0.008 0.000 0.299 21 F C 1.135 177.018 175.800 0.139 0.000 1.097 21 F CA 1.730 59.776 58.000 0.077 0.000 1.422 21 F CB 0.423 39.459 39.000 0.060 0.000 1.067 21 F HN -0.829 7.690 8.300 0.364 0.000 0.539 22 F N -3.801 116.060 119.950 -0.148 0.000 2.656 22 F HA -0.052 4.227 4.527 -0.414 0.000 0.291 22 F C -0.068 175.668 175.800 -0.107 0.000 1.122 22 F CA 1.674 59.544 58.000 -0.217 0.000 1.427 22 F CB 2.036 40.964 39.000 -0.119 0.000 1.125 22 F HN -0.586 7.876 8.300 0.325 0.033 0.583 23 Q N 0.989 120.865 119.800 0.127 0.000 2.721 23 Q HA 0.213 4.568 4.340 0.025 0.000 0.257 23 Q C -1.693 174.303 176.000 -0.007 0.000 1.070 23 Q CA -0.973 54.865 55.803 0.058 0.000 0.910 23 Q CB 0.047 28.829 28.738 0.074 0.000 1.163 23 Q HN -0.049 8.205 8.270 0.172 0.119 0.501 24 L N -0.587 120.606 121.223 -0.050 0.000 2.357 24 L HA 0.304 4.630 4.340 -0.024 0.000 0.244 24 L C -0.093 176.740 176.870 -0.062 0.000 1.115 24 L CA -1.045 53.771 54.840 -0.040 0.000 0.919 24 L CB 3.189 45.236 42.059 -0.020 0.000 1.532 24 L HN -0.292 7.883 8.230 -0.091 0.000 0.416 25 Q N 1.639 121.412 119.800 -0.045 0.000 3.151 25 Q HA -0.091 4.219 4.340 -0.050 0.000 0.277 25 Q C 0.068 176.031 176.000 -0.062 0.000 1.343 25 Q CA 0.630 56.405 55.803 -0.047 0.000 0.925 25 Q CB -1.410 27.309 28.738 -0.031 0.000 1.771 25 Q HN 0.464 8.716 8.270 -0.029 0.000 0.514 26 N N 0.373 119.018 118.700 -0.092 0.000 2.056 26 N HA -0.306 4.359 4.740 -0.125 0.000 0.215 26 N C -1.252 174.159 175.510 -0.164 0.000 0.773 26 N CA 1.784 54.765 53.050 -0.114 0.000 4.261 26 N CB -0.634 37.805 38.487 -0.079 0.000 0.789 26 N HN 0.564 8.806 8.380 -0.100 0.078 0.290 27 R N 1.555 121.981 120.500 -0.124 0.000 2.473 27 R HA 0.205 4.387 4.340 -0.264 0.000 0.303 27 R C -0.450 175.816 176.300 -0.057 0.000 1.002 27 R CA -0.663 55.355 56.100 -0.137 0.000 0.884 27 R CB 1.267 31.524 30.300 -0.071 0.000 1.173 27 R HN -0.186 8.034 8.270 -0.083 0.000 0.464 28 S N 6.554 122.218 115.700 -0.060 0.000 2.407 28 S HA -0.110 4.376 4.470 0.027 0.000 0.192 28 S C 0.363 175.030 174.600 0.112 0.000 1.169 28 S CA 1.008 59.238 58.200 0.050 0.000 1.496 28 S CB 0.502 63.760 63.200 0.097 0.000 0.918 28 S HN 0.317 8.507 8.310 -0.201 0.000 0.388 29 G N 0.806 109.745 108.800 0.231 0.000 2.220 29 G HA2 -0.121 3.933 3.960 0.158 0.000 0.232 29 G HA3 -0.121 3.865 3.960 0.044 0.000 0.232 29 G C -0.537 174.339 174.900 -0.041 0.000 1.680 29 G CA -0.518 44.647 45.100 0.109 0.000 0.922 29 G HN -0.525 8.015 8.290 0.417 0.000 0.723 30 Q N 2.596 122.312 119.800 -0.139 0.000 2.173 30 Q HA -0.466 3.715 4.340 -0.265 0.000 0.208 30 Q C 1.780 177.696 176.000 -0.141 0.000 0.989 30 Q CA 3.608 59.288 55.803 -0.205 0.000 0.872 30 Q CB -0.054 28.560 28.738 -0.207 0.000 0.909 30 Q HN 0.477 8.661 8.270 -0.144 0.000 0.420 31 Q N -2.314 117.430 119.800 -0.094 0.000 2.050 31 Q HA -0.404 3.923 4.340 -0.022 0.000 0.202 31 Q C 2.076 178.009 176.000 -0.112 0.000 0.980 31 Q CA 3.923 59.692 55.803 -0.058 0.000 0.840 31 Q CB -0.744 27.979 28.738 -0.026 0.000 0.898 31 Q HN 0.422 8.624 8.270 -0.077 0.022 0.424 32 D N -0.251 120.034 120.400 -0.191 0.000 2.149 32 D HA -0.305 4.426 4.640 -0.142 -0.176 0.194 32 D C 2.391 178.251 176.300 -0.734 0.000 1.001 32 D CA 3.514 57.318 54.000 -0.326 0.000 0.849 32 D CB -0.345 40.268 40.800 -0.313 0.000 0.939 32 D HN -0.375 7.829 8.370 -0.144 0.080 0.449 33 L N -1.089 119.609 121.223 -0.875 0.000 1.989 33 L HA -0.327 2.885 4.340 -1.880 0.000 0.211 33 L C 2.259 179.020 176.870 -0.181 0.000 1.071 33 L CA 3.053 57.354 54.840 -0.899 0.000 0.749 33 L CB 0.139 41.960 42.059 -0.397 0.000 0.890 33 L HN -0.898 6.869 8.230 -0.601 0.102 0.431 34 I N -2.324 118.323 120.570 0.128 0.000 2.423 34 I HA -0.628 4.062 4.170 0.866 0.000 0.254 34 I C 1.722 178.019 176.117 0.299 0.000 1.151 34 I CA 3.830 65.373 61.300 0.405 0.000 1.421 34 I CB -0.640 37.503 38.000 0.239 0.000 1.079 34 I HN -0.686 7.464 8.210 0.013 0.068 0.431 35 E N 1.054 121.338 120.200 0.140 0.000 2.085 35 E HA -0.327 4.106 4.350 0.138 0.000 0.194 35 E C 2.015 178.762 176.600 0.246 0.000 0.994 35 E CA 4.143 60.637 56.400 0.157 0.000 0.801 35 E CB -0.413 29.354 29.700 0.111 0.000 0.743 35 E HN 0.295 8.500 8.360 0.012 0.162 0.453 36 W N -1.636 119.675 121.300 0.018 0.000 2.770 36 W HA -0.035 4.597 4.660 -0.047 0.000 0.256 36 W C 1.284 177.655 176.519 -0.247 0.000 1.291 36 W CA 0.077 57.381 57.345 -0.069 0.000 1.396 36 W CB -1.113 28.346 29.460 -0.002 0.000 1.114 36 W HN -0.486 7.935 8.180 0.400 0.000 0.637 37 F N 3.147 123.221 119.950 0.206 0.000 2.118 37 F HA -0.345 3.635 4.527 -0.911 0.000 0.293 37 F C 2.077 177.564 175.800 -0.522 0.000 1.102 37 F CA 3.304 61.101 58.000 -0.338 0.000 1.247 37 F CB -0.618 38.496 39.000 0.191 0.000 1.017 37 F HN -0.796 7.592 8.300 0.471 0.194 0.475 38 R N -1.640 118.964 120.500 0.174 0.000 2.105 38 R HA -0.421 4.194 4.340 0.301 -0.094 0.239 38 R C 2.061 178.391 176.300 0.051 0.000 1.135 38 R CA 3.859 60.062 56.100 0.172 0.000 0.967 38 R CB -0.235 30.167 30.300 0.169 0.000 0.861 38 R HN 0.640 8.967 8.270 0.287 0.114 0.442 39 E N -3.569 116.624 120.200 -0.011 0.000 2.216 39 E HA -0.203 4.153 4.350 0.011 0.000 0.192 39 E C 1.569 178.093 176.600 -0.127 0.000 0.988 39 E CA 2.062 58.444 56.400 -0.031 0.000 0.834 39 E CB -0.018 29.686 29.700 0.008 0.000 0.772 39 E HN -0.636 7.726 8.360 0.021 0.011 0.479 40 K N -2.472 117.729 120.400 -0.332 0.000 2.076 40 K HA -0.128 4.026 4.320 -0.277 0.000 0.204 40 K C 1.266 177.730 176.600 -0.226 0.000 1.051 40 K CA 2.654 58.691 56.287 -0.416 0.000 0.949 40 K CB 0.702 32.745 32.500 -0.762 0.000 0.726 40 K HN -0.355 7.510 8.250 -0.421 0.132 0.443 41 F N -5.992 113.971 119.950 0.022 0.000 2.772 41 F HA 0.456 4.990 4.527 0.012 0.000 0.316 41 F C -0.250 175.572 175.800 0.036 0.000 1.114 41 F CA -3.013 55.003 58.000 0.027 0.000 1.191 41 F CB 0.779 39.800 39.000 0.034 0.000 1.065 41 F HN -0.263 7.582 8.300 -0.758 0.000 0.534 42 G N 1.712 110.711 108.800 0.332 0.000 3.400 42 G HA2 -0.327 3.731 3.960 0.155 0.000 0.209 42 G HA3 -0.327 3.765 3.960 0.220 0.000 0.209 42 G C -2.027 173.050 174.900 0.295 0.000 1.411 42 G CA 0.255 45.505 45.100 0.250 0.000 0.917 42 G HN 0.142 8.452 8.290 0.149 0.070 0.570 43 K N -1.826 118.850 120.400 0.460 0.000 2.726 43 K HA 0.134 4.758 4.320 0.506 0.000 0.301 43 K C -3.092 173.607 176.600 0.165 0.000 1.202 43 K CA -0.264 56.241 56.287 0.364 0.000 1.074 43 K CB 1.449 34.059 32.500 0.183 0.000 1.395 43 K HN -0.667 7.877 8.250 0.593 0.062 0.428 44 D N 1.268 121.745 120.400 0.128 0.000 3.048 44 D HA 0.220 4.770 4.640 -0.151 0.000 0.290 44 D C -1.420 174.749 176.300 -0.219 0.000 1.667 44 D CA 0.572 54.433 54.000 -0.231 0.000 0.835 44 D CB 0.787 41.171 40.800 -0.694 0.000 1.438 44 D HN 0.351 8.989 8.370 0.447 0.000 0.463 45 I N -1.949 118.580 120.570 -0.069 0.000 2.796 45 I HA 0.210 4.249 4.170 -0.218 0.000 0.277 45 I C -0.355 175.744 176.117 -0.030 0.000 1.331 45 I CA -0.791 60.406 61.300 -0.171 0.000 0.983 45 I CB 0.720 38.389 38.000 -0.552 0.000 1.410 45 I HN -0.519 7.736 8.210 0.076 0.000 0.561 46 S N 7.288 122.970 115.700 -0.031 0.000 3.456 46 S HA -0.060 4.424 4.470 0.023 0.000 0.229 46 S C -0.029 174.563 174.600 -0.014 0.000 1.416 46 S CA 0.078 58.275 58.200 -0.004 0.000 1.197 46 S CB -1.411 61.783 63.200 -0.010 0.000 1.201 46 S HN 0.237 8.512 8.310 -0.058 0.000 0.479 47 Q N -1.612 118.183 119.800 -0.008 0.000 2.494 47 Q HA -0.166 4.173 4.340 -0.002 0.000 0.272 47 Q C -2.074 173.906 176.000 -0.033 0.000 1.145 47 Q CA 1.517 57.310 55.803 -0.017 0.000 0.943 47 Q CB -2.775 25.949 28.738 -0.024 0.000 1.338 47 Q HN 0.132 8.308 8.270 0.009 0.099 0.492 48 P HA 0.141 4.535 4.420 -0.044 0.000 0.212 48 P C 0.185 177.456 177.300 -0.048 0.000 1.131 48 P CA 0.929 63.997 63.100 -0.053 0.000 0.901 48 P CB 0.622 32.279 31.700 -0.072 0.000 0.788 49 S N -2.587 113.076 115.700 -0.062 0.000 2.511 49 S HA 0.198 4.656 4.470 -0.021 0.000 0.214 49 S C 1.166 175.790 174.600 0.039 0.000 0.997 49 S CA 1.142 59.325 58.200 -0.028 0.000 0.908 49 S CB 0.270 63.437 63.200 -0.056 0.000 0.803 49 S HN 0.109 8.360 8.310 -0.099 0.000 0.504 50 V N -0.984 118.962 119.914 0.053 0.000 2.439 50 V HA -0.306 3.991 4.120 0.295 0.000 0.253 50 V C 0.459 176.593 176.094 0.067 0.000 1.074 50 V CA 3.117 65.498 62.300 0.134 0.000 1.076 50 V CB -1.228 30.646 31.823 0.085 0.000 0.664 50 V HN -0.080 8.069 8.190 0.003 0.043 0.461 51 S N -3.142 112.571 115.700 0.021 0.000 2.406 51 S HA -0.254 4.215 4.470 -0.002 0.000 0.224 51 S C 1.785 176.408 174.600 0.038 0.000 1.030 51 S CA 2.089 60.295 58.200 0.009 0.000 0.958 51 S CB 0.393 63.585 63.200 -0.013 0.000 0.811 51 S HN -0.412 7.872 8.310 0.009 0.031 0.489 52 Q N 3.434 123.254 119.800 0.035 0.000 2.020 52 Q HA -0.257 4.095 4.340 0.021 0.000 0.202 52 Q C 2.730 178.775 176.000 0.075 0.000 0.982 52 Q CA 3.151 58.974 55.803 0.033 0.000 0.838 52 Q CB 0.005 28.747 28.738 0.006 0.000 0.899 52 Q HN -0.260 7.923 8.270 0.023 0.100 0.423 53 I N -1.169 119.474 120.570 0.121 0.000 2.756 53 I HA -0.360 3.912 4.170 0.170 0.000 0.262 53 I C 1.053 177.278 176.117 0.180 0.000 1.225 53 I CA 3.420 64.831 61.300 0.185 0.000 1.472 53 I CB -0.322 37.858 38.000 0.299 0.000 1.094 53 I HN 0.494 8.659 8.210 0.120 0.117 0.454 54 L N -3.699 117.602 121.223 0.129 0.000 2.179 54 L HA -0.183 4.161 4.340 0.006 0.000 0.208 54 L C 0.812 177.803 176.870 0.202 0.000 1.096 54 L CA 1.866 56.755 54.840 0.081 0.000 0.779 54 L CB -0.240 41.840 42.059 0.036 0.000 0.922 54 L HN -0.422 7.710 8.230 0.111 0.165 0.443 55 S N -4.150 111.660 115.700 0.183 0.000 2.738 55 S HA -0.127 4.516 4.470 0.289 0.000 0.216 55 S C 1.304 175.981 174.600 0.129 0.000 0.968 55 S CA 1.680 59.992 58.200 0.186 0.000 0.879 55 S CB 1.644 64.902 63.200 0.098 0.000 0.837 55 S HN -0.179 8.111 8.310 0.126 0.096 0.622 56 S N 2.284 118.022 115.700 0.063 0.000 2.426 56 S HA -0.342 4.112 4.470 -0.027 0.000 0.220 56 S C 1.948 176.553 174.600 0.009 0.000 1.040 56 S CA 3.704 61.900 58.200 -0.006 0.000 1.094 56 S CB -0.193 62.972 63.200 -0.057 0.000 1.072 56 S HN -0.255 8.088 8.310 0.056 0.000 0.415 57 K N 0.266 120.689 120.400 0.038 0.000 2.211 57 K HA -0.318 3.996 4.320 -0.010 0.000 0.204 57 K C 2.482 179.233 176.600 0.252 0.000 1.047 57 K CA 2.945 59.292 56.287 0.101 0.000 0.935 57 K CB -0.291 32.297 32.500 0.147 0.000 0.728 57 K HN -0.566 7.708 8.250 0.039 0.000 0.452 58 Y N -2.637 117.722 120.300 0.099 0.000 2.439 58 Y HA -0.208 4.415 4.550 0.122 0.000 0.292 58 Y C 0.257 176.221 175.900 0.105 0.000 1.130 58 Y CA 1.246 59.404 58.100 0.096 0.000 1.254 58 Y CB -0.357 38.128 38.460 0.042 0.000 1.000 58 Y HN -0.240 8.096 8.280 0.285 0.115 0.554 59 S N -1.669 114.004 115.700 -0.045 0.000 2.406 59 S HA -0.288 3.985 4.470 -0.329 0.000 0.224 59 S C 1.587 176.234 174.600 0.078 0.000 1.030 59 S CA 2.194 60.325 58.200 -0.114 0.000 0.958 59 S CB 0.706 63.878 63.200 -0.046 0.000 0.811 59 S HN -0.139 8.038 8.310 0.068 0.174 0.489 60 Y N 1.542 121.831 120.300 -0.019 0.000 2.114 60 Y HA -0.350 4.194 4.550 -0.011 0.000 0.282 60 Y C 2.044 178.177 175.900 0.388 0.000 1.165 60 Y CA 3.274 61.398 58.100 0.041 0.000 1.148 60 Y CB 0.129 38.414 38.460 -0.291 0.000 0.972 60 Y HN -0.497 7.919 8.280 0.226 0.000 0.504 61 L N -6.086 115.422 121.223 0.475 0.000 2.554 61 L HA -0.025 4.623 4.340 0.348 -0.099 0.226 61 L C 1.690 178.640 176.870 0.134 0.000 1.137 61 L CA 1.009 56.053 54.840 0.340 0.000 0.863 61 L CB -0.521 41.749 42.059 0.350 0.000 0.985 61 L HN -0.797 7.691 8.230 0.431 0.000 0.451 62 D N -0.615 119.797 120.400 0.020 0.000 2.340 62 D HA -0.040 4.547 4.640 -0.088 0.000 0.220 62 D C 0.270 176.541 176.300 -0.049 0.000 1.039 62 D CA 2.120 56.048 54.000 -0.119 0.000 0.866 62 D CB -0.010 40.553 40.800 -0.394 0.000 0.913 62 D HN -0.482 7.768 8.370 0.052 0.151 0.523 63 N N -1.778 116.931 118.700 0.015 0.000 2.460 63 N HA 0.051 4.786 4.740 -0.009 0.000 0.193 63 N C -0.555 174.959 175.510 0.006 0.000 1.080 63 N CA 0.765 53.821 53.050 0.010 0.000 0.869 63 N CB 2.388 40.890 38.487 0.025 0.000 1.201 63 N HN -0.556 7.683 8.380 0.070 0.183 0.457 64 T N -2.197 112.365 114.554 0.014 0.000 2.754 64 T HA 0.235 4.561 4.350 -0.040 0.000 0.296 64 T C -1.402 173.251 174.700 -0.077 0.000 1.205 64 T CA -1.830 60.243 62.100 -0.045 0.000 1.009 64 T CB 1.773 70.589 68.868 -0.086 0.000 1.368 64 T HN -0.662 7.615 8.240 0.062 0.000 0.509 65 V N -3.204 116.635 119.914 -0.125 0.000 4.129 65 V HA 0.291 4.367 4.120 -0.072 0.000 0.269 65 V C -0.133 175.815 176.094 -0.242 0.000 1.086 65 V CA -1.222 61.001 62.300 -0.127 0.000 0.790 65 V CB 1.450 33.216 31.823 -0.095 0.000 1.195 65 V HN -0.160 7.955 8.190 -0.126 0.000 0.397 66 E N -2.342 117.736 120.200 -0.202 0.000 2.445 66 E HA -0.088 4.058 4.350 -0.340 0.000 0.189 66 E C -0.358 176.055 176.600 -0.312 0.000 1.069 66 E CA 1.189 57.434 56.400 -0.259 0.000 0.871 66 E CB -0.646 28.967 29.700 -0.145 0.000 0.991 66 E HN 0.327 8.605 8.360 -0.136 0.000 0.481 67 K N -3.627 116.594 120.400 -0.298 0.000 2.726 67 K HA 0.321 4.502 4.320 -0.231 0.000 0.209 67 K C -1.560 174.870 176.600 -0.283 0.000 1.082 67 K CA -0.897 55.243 56.287 -0.246 0.000 1.081 67 K CB -0.826 31.585 32.500 -0.148 0.000 0.830 67 K HN -0.176 7.812 8.250 -0.274 0.097 0.470 68 P HA 0.041 4.343 4.420 -0.196 0.000 0.207 68 P C 0.070 177.269 177.300 -0.168 0.000 1.169 68 P CA 1.290 64.161 63.100 -0.383 0.000 0.900 68 P CB 0.126 31.408 31.700 -0.697 0.000 0.747 69 W N -1.399 119.875 121.300 -0.042 0.000 2.984 69 W HA 0.105 4.772 4.660 0.013 0.000 0.288 69 W C -0.492 176.052 176.519 0.042 0.000 1.016 69 W CA 0.423 57.781 57.345 0.021 0.000 1.835 69 W CB -0.696 28.824 29.460 0.100 0.000 1.201 69 W HN -0.631 6.734 8.180 -1.358 0.000 0.529 70 D N -0.785 119.671 120.400 0.093 0.000 2.672 70 D HA 0.041 4.694 4.640 0.023 0.000 0.287 70 D C -0.353 175.959 176.300 0.021 0.000 1.559 70 D CA -0.330 53.732 54.000 0.103 0.000 0.796 70 D CB 0.764 41.712 40.800 0.247 0.000 1.181 70 D HN -0.345 7.986 8.370 -0.065 0.000 0.458 71 V N 0.654 120.406 119.914 -0.269 0.000 2.527 71 V HA -0.526 3.646 4.120 0.086 0.000 0.255 71 V C 1.311 177.376 176.094 -0.049 0.000 1.081 71 V CA 2.579 64.798 62.300 -0.135 0.000 1.092 71 V CB 0.078 31.698 31.823 -0.339 0.000 0.673 71 V HN 0.028 7.781 8.190 -0.729 0.000 0.470 72 K N -2.503 117.854 120.400 -0.073 0.000 1.967 72 K HA -0.271 4.021 4.320 -0.047 0.000 0.212 72 K C 0.376 176.980 176.600 0.006 0.000 1.044 72 K CA 2.757 59.021 56.287 -0.038 0.000 0.942 72 K CB 0.147 32.621 32.500 -0.045 0.000 0.726 72 K HN -0.023 8.110 8.250 -0.116 0.048 0.440 73 R N -4.184 116.334 120.500 0.029 0.000 2.810 73 R HA 0.168 4.533 4.340 0.041 0.000 0.245 73 R C -1.889 174.460 176.300 0.083 0.000 1.168 73 R CA -0.307 55.823 56.100 0.050 0.000 1.096 73 R CB 2.169 32.497 30.300 0.046 0.000 1.259 73 R HN -0.122 8.163 8.270 0.026 0.000 0.518 74 N N -1.964 116.785 118.700 0.083 0.000 3.622 74 N HA 0.043 4.853 4.740 0.116 0.000 0.352 74 N C -1.381 174.180 175.510 0.085 0.000 1.559 74 N CA -0.478 52.632 53.050 0.100 0.000 0.801 74 N CB 2.225 40.779 38.487 0.110 0.000 2.399 74 N HN -0.142 8.280 8.380 0.069 0.000 0.545 75 R N -2.724 117.825 120.500 0.082 0.000 2.939 75 R HA -0.260 4.120 4.340 0.066 0.000 0.255 75 R C -2.886 173.458 176.300 0.073 0.000 0.882 75 R CA -0.090 56.053 56.100 0.070 0.000 0.658 75 R CB -2.369 27.969 30.300 0.063 0.000 1.447 75 R HN 0.193 8.517 8.270 0.089 0.000 0.506 76 P HA 0.349 4.823 4.420 0.090 0.000 0.282 76 P C -1.286 176.063 177.300 0.082 0.000 1.249 76 P CA -1.726 61.423 63.100 0.082 0.000 0.806 76 P CB -0.235 31.513 31.700 0.079 0.000 0.984 77 P HA 0.007 4.492 4.420 0.107 0.000 0.330 77 P C -0.153 177.210 177.300 0.104 0.000 1.377 77 P CA -0.127 63.045 63.100 0.120 0.000 0.793 77 P CB 0.866 32.669 31.700 0.171 0.000 1.813 78 K N -1.690 118.790 120.400 0.133 0.000 2.462 78 K HA 0.139 4.475 4.320 0.025 0.000 0.201 78 K C -0.981 175.649 176.600 0.050 0.000 1.268 78 K CA 0.266 56.592 56.287 0.065 0.000 0.933 78 K CB 1.688 34.221 32.500 0.055 0.000 1.162 78 K HN 0.414 8.780 8.250 0.194 0.000 0.527 79 Y N -0.028 120.365 120.300 0.157 0.000 2.686 79 Y HA 0.406 5.008 4.550 0.088 0.000 0.331 79 Y C -2.162 173.809 175.900 0.118 0.000 0.996 79 Y CA -4.250 53.926 58.100 0.127 0.000 1.293 79 Y CB 0.764 39.306 38.460 0.136 0.000 1.092 79 Y HN -0.261 8.226 8.280 0.346 0.000 0.524 80 P HA -0.019 4.503 4.420 0.170 0.000 0.217 80 P C 0.633 178.011 177.300 0.130 0.000 1.154 80 P CA 1.460 64.666 63.100 0.177 0.000 0.841 80 P CB 0.668 32.445 31.700 0.129 0.000 0.788 81 L N -2.688 118.613 121.223 0.129 0.000 2.179 81 L HA -0.099 4.261 4.340 0.032 0.000 0.208 81 L C 2.006 178.862 176.870 -0.023 0.000 1.096 81 L CA 2.536 57.404 54.840 0.048 0.000 0.779 81 L CB -0.611 41.476 42.059 0.046 0.000 0.922 81 L HN -0.335 8.012 8.230 0.194 0.000 0.443 82 L N -0.688 120.461 121.223 -0.124 0.000 2.017 82 L HA -0.440 3.689 4.340 -0.351 0.000 0.208 82 L C 1.963 178.756 176.870 -0.129 0.000 1.073 82 L CA 3.459 58.069 54.840 -0.383 0.000 0.745 82 L CB -1.002 40.390 42.059 -1.112 0.000 0.894 82 L HN 0.013 8.236 8.230 -0.011 0.000 0.432 83 E N -1.314 118.936 120.200 0.084 0.000 2.058 83 E HA -0.446 4.236 4.350 0.553 0.000 0.194 83 E C 2.162 178.797 176.600 0.059 0.000 0.997 83 E CA 3.123 59.698 56.400 0.292 0.000 0.801 83 E CB -0.428 29.491 29.700 0.364 0.000 0.746 83 E HN -0.603 7.826 8.360 0.116 0.000 0.450 84 A N -1.430 121.375 122.820 -0.025 0.000 1.883 84 A HA -0.285 3.866 4.320 -0.280 0.000 0.217 84 A C 1.997 179.576 177.584 -0.008 0.000 1.186 84 A CA 3.030 54.997 52.037 -0.116 0.000 0.624 84 A CB -0.837 18.109 19.000 -0.089 0.000 0.822 84 A HN -0.739 7.418 8.150 0.012 0.000 0.444 85 A N -2.085 120.775 122.820 0.066 0.000 1.929 85 A HA -0.148 4.275 4.320 0.171 0.000 0.216 85 A C 1.792 179.554 177.584 0.297 0.000 1.176 85 A CA 2.335 54.477 52.037 0.175 0.000 0.628 85 A CB -0.162 18.947 19.000 0.181 0.000 0.816 85 A HN -0.497 7.675 8.150 0.036 0.000 0.444 86 L N -2.985 118.419 121.223 0.303 0.000 2.465 86 L HA -0.109 4.794 4.340 0.938 0.000 0.224 86 L C 1.898 178.959 176.870 0.319 0.000 1.145 86 L CA 1.832 57.026 54.840 0.590 0.000 0.834 86 L CB -1.763 40.598 42.059 0.504 0.000 0.944 86 L HN 0.612 8.830 8.230 0.178 0.119 0.451 87 F N 1.721 121.514 119.950 -0.261 0.000 2.037 87 F HA -0.372 3.507 4.527 -1.079 0.000 0.291 87 F C 0.933 176.513 175.800 -0.367 0.000 1.137 87 F CA 3.895 61.401 58.000 -0.822 0.000 1.178 87 F CB 0.189 38.486 39.000 -1.172 0.000 0.995 87 F HN -0.073 8.088 8.300 0.064 0.178 0.472 88 E N -0.866 119.363 120.200 0.048 0.000 2.236 88 E HA -0.543 3.772 4.350 -0.058 0.000 0.205 88 E C 2.348 178.893 176.600 -0.092 0.000 1.028 88 E CA 2.997 59.401 56.400 0.007 0.000 0.827 88 E CB -1.035 28.766 29.700 0.168 0.000 0.735 88 E HN -0.425 8.145 8.360 0.350 0.000 0.470 89 W N -0.693 120.537 121.300 -0.117 0.000 2.443 89 W HA -0.308 4.197 4.660 -0.258 0.000 0.296 89 W C 1.162 177.588 176.519 -0.155 0.000 1.202 89 W CA 1.562 58.790 57.345 -0.194 0.000 1.312 89 W CB -0.310 29.001 29.460 -0.249 0.000 1.120 89 W HN -0.785 7.440 8.180 0.131 0.034 0.536 90 Q N 1.316 120.363 119.800 -1.254 0.000 2.020 90 Q HA -0.293 2.894 4.340 -1.921 0.000 0.202 90 Q C 1.899 177.512 176.000 -0.644 0.000 0.982 90 Q CA 2.531 57.538 55.803 -1.326 0.000 0.838 90 Q CB -0.644 27.547 28.738 -0.913 0.000 0.899 90 Q HN -0.308 7.142 8.270 -1.224 0.086 0.423 91 V N -0.617 118.899 119.914 -0.664 0.000 2.278 91 V HA -0.507 3.354 4.120 -0.433 0.000 0.251 91 V C 2.440 178.368 176.094 -0.276 0.000 1.062 91 V CA 4.131 66.127 62.300 -0.506 0.000 1.038 91 V CB -0.088 31.346 31.823 -0.648 0.000 0.646 91 V HN -0.127 7.534 8.190 -0.881 0.000 0.447 92 Q N -1.535 118.134 119.800 -0.218 0.000 2.167 92 Q HA -0.276 4.010 4.340 -0.091 0.000 0.202 92 Q C 1.476 177.439 176.000 -0.062 0.000 0.970 92 Q CA 2.612 58.354 55.803 -0.103 0.000 0.855 92 Q CB -0.255 28.447 28.738 -0.060 0.000 0.911 92 Q HN -0.667 7.447 8.270 -0.261 -0.001 0.438 93 Q N -2.506 117.254 119.800 -0.067 0.000 2.237 93 Q HA 0.117 4.479 4.340 0.037 0.000 0.252 93 Q C 0.702 176.654 176.000 -0.080 0.000 0.877 93 Q CA -0.911 54.902 55.803 0.017 0.000 1.011 93 Q CB -0.048 28.880 28.738 0.317 0.000 1.118 93 Q HN -0.359 7.674 8.270 -0.156 0.143 0.458 94 G N 0.911 109.637 108.800 -0.123 0.000 2.699 94 G HA2 -0.145 3.723 3.960 -0.152 0.000 0.214 94 G HA3 -0.145 3.742 3.960 -0.121 0.000 0.214 94 G C -0.853 174.010 174.900 -0.062 0.000 1.350 94 G CA -0.109 44.920 45.100 -0.118 0.000 0.873 94 G HN -0.511 7.537 8.290 -0.123 0.168 0.570 95 D N -0.873 119.498 120.400 -0.047 0.000 3.395 95 D HA -0.280 4.345 4.640 -0.026 0.000 0.238 95 D C -0.885 175.400 176.300 -0.027 0.000 1.741 95 D CA 1.679 55.662 54.000 -0.028 0.000 1.135 95 D CB -0.102 40.688 40.800 -0.017 0.000 0.767 95 D HN -0.107 8.231 8.370 -0.053 0.000 0.934 96 D N 0.674 121.063 120.400 -0.019 0.000 2.319 96 D HA -0.010 4.617 4.640 -0.021 0.000 0.230 96 D C -1.298 174.990 176.300 -0.019 0.000 1.094 96 D CA -0.012 53.977 54.000 -0.019 0.000 0.856 96 D CB 0.028 40.819 40.800 -0.015 0.000 0.915 96 D HN 0.206 8.567 8.370 -0.015 0.000 0.517 97 A N 0.184 122.993 122.820 -0.019 0.000 2.599 97 A HA -0.166 4.151 4.320 -0.006 0.000 0.240 97 A C -0.809 176.762 177.584 -0.022 0.000 1.109 97 A CA 1.387 53.415 52.037 -0.015 0.000 0.798 97 A CB 0.492 19.484 19.000 -0.013 0.000 1.050 97 A HN -0.526 7.504 8.150 -0.021 0.108 0.518 98 T N -2.922 111.621 114.554 -0.018 0.000 2.661 98 T HA 0.030 4.362 4.350 -0.030 0.000 0.305 98 T C -1.056 173.631 174.700 -0.022 0.000 1.441 98 T CA -1.113 60.973 62.100 -0.025 0.000 0.999 98 T CB 1.852 70.704 68.868 -0.026 0.000 1.650 98 T HN -0.117 8.118 8.240 -0.010 0.000 0.489 99 L N 2.053 123.261 121.223 -0.025 0.000 3.177 99 L HA -0.228 4.098 4.340 -0.024 0.000 0.640 99 L C -1.660 175.190 176.870 -0.033 0.000 1.018 99 L CA 0.531 55.357 54.840 -0.024 0.000 1.288 99 L CB -0.084 41.965 42.059 -0.017 0.000 1.594 99 L HN 0.250 8.463 8.230 -0.027 0.000 0.796 100 S N 2.159 117.832 115.700 -0.045 0.000 2.589 100 S HA -0.014 4.406 4.470 -0.084 0.000 0.265 100 S C 0.224 174.775 174.600 -0.082 0.000 1.342 100 S CA 0.737 58.892 58.200 -0.076 0.000 1.005 100 S CB 1.032 64.178 63.200 -0.089 0.000 0.909 100 S HN -0.222 8.067 8.310 -0.035 0.000 0.555 101 G N 0.668 109.392 108.800 -0.125 0.000 2.603 101 G HA2 -0.397 3.564 3.960 -0.201 0.000 0.245 101 G HA3 -0.397 3.501 3.960 -0.104 0.000 0.245 101 G C 0.360 175.200 174.900 -0.099 0.000 1.195 101 G CA 0.755 45.774 45.100 -0.136 0.000 0.953 101 G HN -0.112 8.082 8.290 -0.159 0.000 0.566 102 E N 3.305 123.470 120.200 -0.059 0.000 2.279 102 E HA -0.443 3.997 4.350 -0.019 -0.102 0.205 102 E C 1.931 178.534 176.600 0.005 0.000 1.028 102 E CA 2.867 59.254 56.400 -0.021 0.000 0.830 102 E CB -0.347 29.349 29.700 -0.006 0.000 0.736 102 E HN 0.381 8.707 8.360 -0.057 0.000 0.478 103 T N -0.208 114.348 114.554 0.004 0.000 2.802 103 T HA -0.291 4.083 4.350 0.041 0.000 0.269 103 T C 1.924 176.689 174.700 0.107 0.000 1.062 103 T CA 3.565 65.691 62.100 0.043 0.000 1.133 103 T CB -0.305 68.580 68.868 0.028 0.000 0.852 103 T HN -0.173 8.011 8.240 -0.018 0.045 0.485 104 I N -0.357 120.271 120.570 0.098 0.000 2.368 104 I HA -0.221 4.170 4.170 0.369 0.000 0.238 104 I C 1.283 177.459 176.117 0.100 0.000 1.076 104 I CA 3.547 64.966 61.300 0.199 0.000 1.397 104 I CB -0.103 38.005 38.000 0.180 0.000 1.141 104 I HN 0.707 8.763 8.210 0.016 0.164 0.430 105 K N 0.415 120.845 120.400 0.050 0.000 2.259 105 K HA -0.441 4.003 4.320 0.208 0.000 0.206 105 K C 2.400 179.076 176.600 0.127 0.000 1.044 105 K CA 3.466 59.823 56.287 0.118 0.000 0.931 105 K CB -0.467 32.080 32.500 0.077 0.000 0.726 105 K HN -0.584 7.851 8.250 -0.024 -0.200 0.467 106 R N -1.899 118.647 120.500 0.076 0.000 2.066 106 R HA -0.107 4.270 4.340 0.062 0.000 0.224 106 R C 2.045 178.359 176.300 0.024 0.000 1.122 106 R CA 2.529 58.662 56.100 0.054 0.000 0.974 106 R CB -0.471 29.852 30.300 0.039 0.000 0.871 106 R HN -0.065 8.187 8.270 0.065 0.057 0.435 107 A N -1.337 121.478 122.820 -0.009 0.000 1.898 107 A HA -0.110 4.142 4.320 -0.112 0.000 0.216 107 A C 1.897 179.290 177.584 -0.319 0.000 1.181 107 A CA 2.632 54.576 52.037 -0.156 0.000 0.620 107 A CB -0.743 18.175 19.000 -0.137 0.000 0.819 107 A HN -0.660 7.439 8.150 0.039 0.074 0.442 108 A N -2.461 120.230 122.820 -0.215 0.000 1.855 108 A HA -0.246 3.815 4.320 -0.432 0.000 0.215 108 A C 1.543 179.274 177.584 0.245 0.000 1.191 108 A CA 3.064 55.089 52.037 -0.020 0.000 0.613 108 A CB -0.686 18.589 19.000 0.458 0.000 0.829 108 A HN 0.854 8.809 8.150 -0.081 0.147 0.442 109 A N -2.935 120.063 122.820 0.298 0.000 2.024 109 A HA -0.238 4.287 4.320 0.341 0.000 0.220 109 A C 1.325 179.038 177.584 0.215 0.000 1.164 109 A CA 2.610 54.817 52.037 0.283 0.000 0.643 109 A CB -0.395 18.744 19.000 0.231 0.000 0.806 109 A HN -0.496 7.823 8.150 0.280 0.000 0.451 110 I N -3.731 116.899 120.570 0.100 0.000 3.645 110 I HA -0.061 4.174 4.170 0.108 0.000 0.300 110 I C 0.853 176.975 176.117 0.009 0.000 1.260 110 I CA 0.576 61.911 61.300 0.058 0.000 1.365 110 I CB 1.311 39.312 38.000 0.002 0.000 1.077 110 I HN -0.729 7.371 8.210 0.055 0.143 0.439 111 L N 2.047 123.214 121.223 -0.093 0.000 2.072 111 L HA -0.218 3.964 4.340 -0.263 0.000 0.205 111 L C 1.244 178.030 176.870 -0.141 0.000 1.079 111 L CA 3.601 58.275 54.840 -0.277 0.000 0.752 111 L CB 0.151 41.809 42.059 -0.668 0.000 0.906 111 L HN -0.077 7.844 8.230 -0.083 0.258 0.436 112 W N -5.190 116.137 121.300 0.045 0.000 2.863 112 W HA 0.034 4.773 4.660 0.132 0.000 0.258 112 W C 1.391 177.907 176.519 -0.005 0.000 1.298 112 W CA 2.132 59.507 57.345 0.049 0.000 1.451 112 W CB 0.026 29.469 29.460 -0.028 0.000 1.107 112 W HN -0.111 8.205 8.180 0.226 0.000 0.641 113 H N -2.641 116.537 119.070 0.181 0.000 2.415 113 H HA -0.004 4.614 4.556 0.104 0.000 0.297 113 H C 0.896 176.266 175.328 0.071 0.000 1.048 113 H CA 2.939 59.050 56.048 0.104 0.000 1.365 113 H CB 0.782 30.586 29.762 0.070 0.000 1.421 113 H HN -0.560 7.871 8.280 0.312 0.036 0.533 114 K N -2.627 117.885 120.400 0.186 0.000 2.365 114 K HA -0.038 4.351 4.320 0.114 0.000 0.197 114 K C -0.495 176.152 176.600 0.080 0.000 1.042 114 K CA 1.283 57.632 56.287 0.104 0.000 0.987 114 K CB 1.180 33.710 32.500 0.050 0.000 0.779 114 K HN -0.584 7.768 8.250 0.170 0.000 0.484 115 I N 0.170 120.796 120.570 0.093 0.000 2.576 115 I HA 0.340 4.562 4.170 0.086 0.000 0.279 115 I C -2.914 173.310 176.117 0.178 0.000 1.114 115 I CA -3.243 58.118 61.300 0.101 0.000 1.076 115 I CB 2.616 40.652 38.000 0.060 0.000 1.212 115 I HN -0.721 7.527 8.210 0.112 0.029 0.472 116 P HA 0.302 4.879 4.420 0.262 0.000 0.263 116 P C -0.541 176.813 177.300 0.090 0.000 1.448 116 P CA 0.212 63.402 63.100 0.150 0.000 0.983 116 P CB 0.463 32.207 31.700 0.073 0.000 1.481 117 E N -2.171 118.089 120.200 0.098 0.000 2.413 117 E HA -0.020 4.348 4.350 0.029 0.000 0.203 117 E C -0.047 176.593 176.600 0.068 0.000 0.957 117 E CA 0.917 57.354 56.400 0.061 0.000 0.950 117 E CB 0.128 29.864 29.700 0.059 0.000 0.957 117 E HN 0.068 8.424 8.360 0.134 0.084 0.497 118 Y N -1.457 118.862 120.300 0.031 0.000 2.165 118 Y HA -0.323 4.234 4.550 0.012 0.000 0.286 118 Y C 0.661 176.599 175.900 0.063 0.000 1.155 118 Y CA 2.437 60.545 58.100 0.014 0.000 1.164 118 Y CB -0.057 38.369 38.460 -0.057 0.000 0.978 118 Y HN -0.524 7.909 8.280 0.255 0.000 0.513 119 Q N -1.376 117.945 119.800 -0.798 0.000 2.459 119 Q HA -0.028 4.104 4.340 -0.348 0.000 0.260 119 Q C -0.574 175.308 176.000 -0.196 0.000 0.828 119 Q CA 0.362 55.823 55.803 -0.569 0.000 0.987 119 Q CB 2.077 30.336 28.738 -0.799 0.000 1.216 119 Q HN -0.437 7.436 8.270 -0.662 0.000 0.558 120 D N -2.070 118.270 120.400 -0.100 0.000 2.798 120 D HA -0.323 4.532 4.640 -0.020 -0.228 0.237 120 D C -1.865 174.352 176.300 -0.139 0.000 1.092 120 D CA 1.485 55.446 54.000 -0.065 0.000 0.727 120 D CB -1.421 39.339 40.800 -0.067 0.000 1.087 120 D HN 0.225 8.547 8.370 -0.079 0.000 0.437 121 Q N -2.510 117.149 119.800 -0.236 0.000 3.147 121 Q HA 0.352 4.468 4.340 -0.373 0.000 0.224 121 Q C -2.418 173.054 176.000 -0.880 0.000 0.901 121 Q CA -2.016 53.469 55.803 -0.530 0.000 0.729 121 Q CB 2.039 30.412 28.738 -0.608 0.000 1.363 121 Q HN -0.058 8.166 8.270 -0.078 0.000 0.467 122 P HA -0.068 4.141 4.420 -0.351 0.000 0.263 122 P C -0.539 176.437 177.300 -0.541 0.000 1.345 122 P CA -0.189 62.647 63.100 -0.440 0.000 1.119 122 P CB -0.705 30.822 31.700 -0.288 0.000 1.363 123 V N 2.411 121.861 119.914 -0.775 0.000 3.139 123 V HA -0.016 3.636 4.120 -0.780 0.000 0.307 123 V C -0.311 175.503 176.094 -0.467 0.000 1.095 123 V CA -2.512 59.296 62.300 -0.820 0.000 1.160 123 V CB -1.358 29.614 31.823 -1.418 0.000 1.003 123 V HN -0.389 7.235 8.190 -0.943 0.000 0.489 124 P HA 0.130 4.479 4.420 -0.118 0.000 0.209 124 P C -0.880 176.394 177.300 -0.043 0.000 1.185 124 P CA 1.119 64.128 63.100 -0.152 0.000 0.902 124 P CB 0.959 32.601 31.700 -0.096 0.000 0.750 125 N N -3.943 114.780 118.700 0.037 0.000 2.528 125 N HA -0.006 4.894 4.740 0.266 0.000 0.266 125 N C -0.915 174.852 175.510 0.428 0.000 1.528 125 N CA -0.312 52.870 53.050 0.220 0.000 0.959 125 N CB 0.064 38.644 38.487 0.156 0.000 1.430 125 N HN -0.121 8.266 8.380 0.012 0.000 0.511 126 F N 0.375 120.463 119.950 0.229 0.000 2.586 126 F HA 0.211 4.928 4.527 0.316 0.000 0.344 126 F C -0.348 175.692 175.800 0.400 0.000 1.188 126 F CA -2.054 56.165 58.000 0.366 0.000 1.359 126 F CB -0.346 38.927 39.000 0.455 0.000 1.129 126 F HN -0.314 8.176 8.300 0.317 0.000 0.609 127 S N -0.446 115.535 115.700 0.469 0.000 2.625 127 S HA -0.038 4.459 4.470 0.045 0.000 0.258 127 S C -0.198 174.074 174.600 -0.547 0.000 1.256 127 S CA 0.293 58.516 58.200 0.037 0.000 0.983 127 S CB 1.165 64.373 63.200 0.014 0.000 1.032 127 S HN -0.073 8.601 8.310 0.607 0.000 0.572 128 N N -1.401 116.827 118.700 -0.787 0.000 2.181 128 N HA 0.128 3.475 4.740 -2.322 0.000 0.207 128 N C 1.542 176.361 175.510 -1.151 0.000 1.182 128 N CA 0.565 52.835 53.050 -1.299 0.000 0.893 128 N CB 0.872 38.983 38.487 -0.626 0.000 1.032 128 N HN 0.325 8.427 8.380 -0.464 0.000 0.513 129 G N 0.901 109.276 108.800 -0.709 0.000 2.475 129 G HA2 -0.272 3.642 3.960 -0.298 0.000 0.220 129 G HA3 -0.272 3.561 3.960 -0.212 0.000 0.220 129 G C 0.902 175.653 174.900 -0.248 0.000 1.125 129 G CA 2.101 46.982 45.100 -0.366 0.000 0.755 129 G HN 0.550 8.496 8.290 -0.573 0.000 0.565 130 W N -0.809 120.531 121.300 0.066 0.000 2.342 130 W HA -0.256 4.496 4.660 0.155 0.000 0.297 130 W C 0.949 177.528 176.519 0.101 0.000 1.213 130 W CA -0.072 57.358 57.345 0.140 0.000 1.251 130 W CB -1.612 27.983 29.460 0.225 0.000 1.136 130 W HN -0.556 7.063 8.180 -0.903 0.019 0.526 131 L N 2.320 123.629 121.223 0.145 0.000 1.988 131 L HA -0.439 3.974 4.340 0.123 0.000 0.207 131 L C 1.810 178.242 176.870 -0.729 0.000 1.071 131 L CA 3.629 58.363 54.840 -0.176 0.000 0.744 131 L CB -0.071 41.875 42.059 -0.189 0.000 0.893 131 L HN -0.359 7.378 8.230 -0.642 0.108 0.433 132 E N -1.253 118.668 120.200 -0.465 0.000 2.147 132 E HA -0.554 3.565 4.350 -0.386 0.000 0.199 132 E C 2.775 179.224 176.600 -0.253 0.000 1.005 132 E CA 3.133 59.322 56.400 -0.351 0.000 0.810 132 E CB -0.606 28.950 29.700 -0.240 0.000 0.736 132 E HN -0.224 7.865 8.360 -0.453 0.000 0.460 133 G N -1.612 107.105 108.800 -0.138 0.000 2.459 133 G HA2 -0.283 3.681 3.960 0.007 0.000 0.217 133 G HA3 -0.283 3.739 3.960 0.103 0.000 0.217 133 G C 1.157 176.110 174.900 0.089 0.000 1.183 133 G CA 2.276 47.386 45.100 0.017 0.000 0.776 133 G HN 0.636 8.637 8.290 -0.133 0.209 0.552 134 F N 0.906 120.955 119.950 0.164 0.000 2.187 134 F HA -0.146 4.512 4.527 0.218 0.000 0.295 134 F C 1.562 177.481 175.800 0.198 0.000 1.091 134 F CA 0.017 58.135 58.000 0.197 0.000 1.308 134 F CB -1.016 38.101 39.000 0.194 0.000 1.030 134 F HN -0.787 7.456 8.300 0.032 0.076 0.487 135 R N 0.114 120.312 120.500 -0.503 0.000 2.159 135 R HA -0.285 4.149 4.340 0.155 0.000 0.237 135 R C 1.860 178.149 176.300 -0.018 0.000 1.131 135 R CA 2.793 58.764 56.100 -0.216 0.000 0.982 135 R CB -0.353 29.647 30.300 -0.500 0.000 0.868 135 R HN 0.527 7.842 8.270 -1.407 0.110 0.453 136 K N -3.455 116.920 120.400 -0.042 0.000 2.202 136 K HA 0.025 4.466 4.320 -0.044 -0.147 0.201 136 K C 1.241 177.853 176.600 0.021 0.000 1.051 136 K CA 1.729 57.997 56.287 -0.032 0.000 0.977 136 K CB 1.075 33.531 32.500 -0.074 0.000 0.792 136 K HN -0.074 7.904 8.250 -0.090 0.219 0.469 137 R N -2.626 117.932 120.500 0.096 0.000 2.391 137 R HA -0.085 4.266 4.340 0.018 0.000 0.249 137 R C 0.256 176.621 176.300 0.107 0.000 0.957 137 R CA 0.861 57.019 56.100 0.097 0.000 1.093 137 R CB 0.035 30.421 30.300 0.144 0.000 1.156 137 R HN -0.108 8.048 8.270 0.122 0.188 0.526 138 H N -4.419 114.733 119.070 0.137 0.000 1.943 138 H HA 0.127 4.745 4.556 0.103 0.000 0.139 138 H C -0.397 175.035 175.328 0.173 0.000 0.981 138 H CA 0.949 57.093 56.048 0.161 0.000 0.749 138 H CB 3.265 33.160 29.762 0.223 0.000 0.643 138 H HN -0.331 7.993 8.280 0.228 0.093 0.334 139 I N -0.543 120.226 120.570 0.332 0.000 3.812 139 I HA 0.005 4.311 4.170 0.225 0.000 0.320 139 I C -0.205 175.982 176.117 0.116 0.000 1.276 139 I CA -0.857 60.576 61.300 0.222 0.000 1.164 139 I CB -1.162 36.964 38.000 0.210 0.000 1.009 139 I HN -0.509 7.826 8.210 0.373 0.098 0.431 140 L N -2.980 118.293 121.223 0.084 0.000 5.766 140 L HA -0.412 3.929 4.340 0.001 0.000 0.272 140 L C 0.701 177.601 176.870 0.051 0.000 1.146 140 L CA 1.617 56.481 54.840 0.041 0.000 1.320 140 L CB -1.291 40.801 42.059 0.054 0.000 2.115 140 L HN -0.624 7.577 8.230 0.097 0.088 0.874 141 H N 0.000 119.069 119.070 -0.001 0.000 2.539 141 H HA 0.000 4.544 4.556 -0.020 0.000 0.296 141 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 141 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 141 H HN 0.000 8.352 8.280 0.121 0.000 0.496