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 2kd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGTTISKSGW EVLSFTTQEA SGEGAGNGLA KCLIDGDTET FWHAKWQGGS DATA SEQUENCE DPLPYDIVID MKQNIQIAQV ELLPRGRGSN NPIKVVEFAA SEDNVNWTPI DATA SEQUENCE GRFGFTNQDA ALEYYVKSIK ARYIRLTIPD DGGNSTVAAI RELDVKGTII DATA SEQUENCE NLEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.445 4.480 -0.058 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 G N 4.727 113.509 108.800 -0.031 0.000 2.596 2 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.258 2 G HA3 -0.294 3.652 3.960 -0.023 0.000 0.258 2 G C 0.271 175.161 174.900 -0.016 0.000 1.207 2 G CA -0.032 45.055 45.100 -0.022 0.000 0.954 2 G HN 0.496 8.768 8.290 -0.029 0.000 0.551 3 T N 5.877 120.422 114.554 -0.015 0.000 2.951 3 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 3 T C 0.000 174.695 174.700 -0.009 0.000 1.073 3 T CA 1.968 64.063 62.100 -0.008 0.000 1.134 3 T CB 0.240 69.103 68.868 -0.008 0.000 0.884 3 T HN 0.151 8.381 8.240 -0.018 0.000 0.479 4 T N 0.657 115.196 114.554 -0.025 0.000 2.851 4 T HA -0.044 4.440 4.350 -0.019 -0.145 0.298 4 T C -0.667 174.008 174.700 -0.041 0.000 0.977 4 T CA -0.360 61.719 62.100 -0.036 0.000 1.126 4 T CB 0.506 69.336 68.868 -0.063 0.000 0.916 4 T HN -0.745 7.462 8.240 -0.031 0.015 0.529 5 I N 5.052 125.618 120.570 -0.007 0.000 2.598 5 I HA -0.162 4.032 4.170 0.040 0.000 0.284 5 I C 0.361 176.367 176.117 -0.185 0.000 1.140 5 I CA -1.286 60.029 61.300 0.025 0.000 1.420 5 I CB -0.921 37.259 38.000 0.300 0.000 1.387 5 I HN 0.309 8.537 8.210 0.030 0.000 0.553 6 S N 7.902 123.515 115.700 -0.144 0.000 2.509 6 S HA -0.151 4.162 4.470 -0.262 0.000 0.287 6 S C 0.201 174.488 174.600 -0.522 0.000 1.248 6 S CA 0.762 58.815 58.200 -0.245 0.000 1.089 6 S CB 0.349 63.482 63.200 -0.111 0.000 0.900 6 S HN 0.117 8.401 8.310 -0.044 0.000 0.496 7 K N 5.556 125.489 120.400 -0.779 0.000 2.504 7 K HA -0.049 2.708 4.320 -2.604 0.000 0.199 7 K C 1.068 177.385 176.600 -0.471 0.000 1.028 7 K CA 0.650 56.195 56.287 -1.237 0.000 1.164 7 K CB -0.310 31.575 32.500 -1.026 0.000 0.877 7 K HN 0.440 8.353 8.250 -0.562 0.000 0.508 8 S N -0.866 114.681 115.700 -0.254 0.000 2.382 8 S HA -0.169 4.253 4.470 -0.080 0.000 0.228 8 S C 1.222 175.835 174.600 0.022 0.000 1.027 8 S CA 2.022 60.173 58.200 -0.082 0.000 0.991 8 S CB -0.240 62.927 63.200 -0.055 0.000 0.823 8 S HN -0.007 8.017 8.310 -0.276 0.121 0.469 9 G N -0.904 107.962 108.800 0.110 0.000 3.502 9 G HA2 0.132 4.169 3.960 0.128 0.000 0.267 9 G HA3 0.132 4.200 3.960 0.181 0.000 0.267 9 G C -1.558 173.547 174.900 0.342 0.000 1.090 9 G CA -0.786 44.430 45.100 0.194 0.000 0.795 9 G HN -0.117 8.208 8.290 0.091 0.020 0.535 10 W N -0.082 121.223 121.300 0.009 0.000 2.261 10 W HA 0.148 4.983 4.660 0.012 -0.168 0.323 10 W C -0.303 176.232 176.519 0.026 0.000 1.243 10 W CA -2.027 55.327 57.345 0.015 0.000 1.210 10 W CB 0.868 30.338 29.460 0.016 0.000 1.149 10 W HN -0.770 7.435 8.180 0.342 0.180 0.562 11 E N -0.633 119.693 120.200 0.211 0.000 2.393 11 E HA 0.301 4.745 4.350 0.157 0.000 0.273 11 E C -1.839 174.841 176.600 0.133 0.000 0.918 11 E CA -2.033 54.459 56.400 0.152 0.000 0.773 11 E CB 3.567 33.337 29.700 0.118 0.000 1.275 11 E HN 0.068 8.510 8.360 0.136 0.000 0.451 12 V N 2.586 122.580 119.914 0.135 0.000 2.406 12 V HA -0.040 4.280 4.120 0.131 -0.122 0.272 12 V C -0.189 176.010 176.094 0.175 0.000 1.043 12 V CA 0.824 63.215 62.300 0.151 0.000 0.915 12 V CB 0.494 32.410 31.823 0.155 0.000 0.988 12 V HN 0.541 8.808 8.190 0.128 0.000 0.466 13 L N 8.933 130.249 121.223 0.154 0.000 2.162 13 L HA 0.019 4.431 4.340 0.119 0.000 0.205 13 L C 0.485 177.404 176.870 0.082 0.000 1.086 13 L CA 1.603 56.518 54.840 0.125 0.000 0.778 13 L CB 0.523 42.661 42.059 0.132 0.000 0.928 13 L HN 0.977 9.193 8.230 0.148 0.103 0.446 14 S N -3.565 112.183 115.700 0.081 0.000 2.533 14 S HA 0.216 4.580 4.470 -0.177 0.000 0.271 14 S C -2.209 172.416 174.600 0.041 0.000 1.143 14 S CA -0.462 57.711 58.200 -0.044 0.000 0.891 14 S CB 1.776 64.931 63.200 -0.075 0.000 1.105 14 S HN -0.699 7.681 8.310 0.116 0.000 0.468 15 F N 1.436 121.374 119.950 -0.020 0.000 2.588 15 F HA 1.047 5.704 4.527 -0.070 -0.173 0.310 15 F C -0.895 174.909 175.800 0.008 0.000 1.082 15 F CA -1.936 56.045 58.000 -0.033 0.000 0.929 15 F CB 3.007 41.987 39.000 -0.033 0.000 1.254 15 F HN -0.034 7.811 8.300 -0.760 0.000 0.455 16 T N 0.357 115.021 114.554 0.183 0.000 3.009 16 T HA 0.033 4.418 4.350 0.059 0.000 0.258 16 T C -0.577 174.239 174.700 0.193 0.000 1.063 16 T CA 1.259 63.455 62.100 0.160 0.000 1.139 16 T CB 0.615 69.642 68.868 0.264 0.000 0.890 16 T HN 0.314 8.672 8.240 0.197 0.000 0.471 17 T N 0.077 114.764 114.554 0.221 0.000 2.894 17 T HA 0.198 4.727 4.350 0.153 -0.088 0.309 17 T C -2.356 172.537 174.700 0.323 0.000 1.208 17 T CA -0.781 61.382 62.100 0.106 0.000 1.016 17 T CB 2.048 70.636 68.868 -0.466 0.000 1.192 17 T HN -0.687 7.730 8.240 0.295 0.000 0.491 18 Q N 2.529 122.441 119.800 0.185 0.000 2.503 18 Q HA 0.469 5.051 4.340 0.159 -0.146 0.268 18 Q C -2.403 173.598 176.000 0.003 0.000 0.982 18 Q CA -0.647 55.236 55.803 0.134 0.000 0.907 18 Q CB 3.328 32.077 28.738 0.018 0.000 1.467 18 Q HN 0.566 8.905 8.270 0.115 0.000 0.394 19 E N 2.543 122.714 120.200 -0.047 0.000 2.103 19 E HA 0.273 4.572 4.350 -0.085 0.000 0.254 19 E C -1.339 175.209 176.600 -0.085 0.000 0.940 19 E CA -1.703 54.659 56.400 -0.063 0.000 0.771 19 E CB 0.814 30.526 29.700 0.021 0.000 1.153 19 E HN -0.045 8.268 8.360 -0.079 0.000 0.428 20 A N 6.659 129.426 122.820 -0.088 0.000 2.387 20 A HA 0.420 4.686 4.320 -0.090 0.000 0.234 20 A C -0.325 177.198 177.584 -0.101 0.000 1.253 20 A CA 0.034 52.020 52.037 -0.086 0.000 0.894 20 A CB 0.306 19.270 19.000 -0.060 0.000 0.963 20 A HN 0.364 8.475 8.150 -0.078 -0.008 0.508 21 S N -1.909 113.702 115.700 -0.148 0.000 2.931 21 S HA 0.294 4.689 4.470 -0.126 0.000 0.251 21 S C 2.283 176.744 174.600 -0.233 0.000 1.078 21 S CA 0.940 59.036 58.200 -0.173 0.000 0.835 21 S CB 0.772 63.859 63.200 -0.189 0.000 0.798 21 S HN -0.117 8.283 8.310 -0.174 -0.194 0.495 22 G N 2.329 110.901 108.800 -0.380 0.000 2.443 22 G HA2 -0.155 3.740 3.960 -0.552 0.000 0.219 22 G HA3 -0.155 3.189 3.960 -1.026 0.000 0.219 22 G C 0.403 175.292 174.900 -0.018 0.000 1.131 22 G CA 1.875 46.679 45.100 -0.494 0.000 0.775 22 G HN 0.218 8.737 8.290 -0.407 -0.473 0.547 23 E N -0.006 120.180 120.200 -0.024 0.000 2.419 23 E HA 0.103 4.506 4.350 0.089 0.000 0.190 23 E C 0.179 176.756 176.600 -0.038 0.000 1.040 23 E CA -1.304 55.099 56.400 0.004 0.000 0.900 23 E CB -1.055 28.593 29.700 -0.087 0.000 1.054 23 E HN -0.412 7.869 8.360 -0.096 0.021 0.462 24 G N 0.014 108.786 108.800 -0.047 0.000 3.127 24 G HA2 -0.402 3.532 3.960 -0.043 0.000 0.280 24 G HA3 -0.402 3.539 3.960 -0.032 0.000 0.280 24 G C -2.089 172.776 174.900 -0.059 0.000 1.491 24 G CA 0.645 45.718 45.100 -0.045 0.000 1.029 24 G HN -0.211 7.832 8.290 -0.065 0.208 0.582 25 A N 0.534 123.320 122.820 -0.057 0.000 2.530 25 A HA 0.300 4.582 4.320 -0.064 0.000 0.297 25 A C -0.474 177.075 177.584 -0.059 0.000 1.059 25 A CA 0.186 52.189 52.037 -0.056 0.000 0.782 25 A CB 1.017 19.992 19.000 -0.041 0.000 1.301 25 A HN -0.427 7.691 8.150 -0.054 0.000 0.394 26 G N 0.767 109.528 108.800 -0.066 0.000 2.157 26 G HA2 -0.360 3.566 3.960 -0.056 0.000 0.239 26 G HA3 -0.360 3.568 3.960 -0.053 0.000 0.239 26 G C -1.829 173.011 174.900 -0.101 0.000 0.982 26 G CA 0.210 45.271 45.100 -0.066 0.000 0.650 26 G HN 0.433 8.683 8.290 -0.067 0.000 0.527 27 N N -1.030 117.583 118.700 -0.145 0.000 2.329 27 N HA 0.015 4.598 4.740 -0.262 0.000 0.282 27 N C -0.810 174.526 175.510 -0.290 0.000 1.198 27 N CA -0.834 52.057 53.050 -0.265 0.000 0.790 27 N CB 2.039 40.335 38.487 -0.318 0.000 1.579 27 N HN -0.862 7.384 8.380 -0.125 0.059 0.475 28 G N 1.786 110.338 108.800 -0.413 0.000 2.159 28 G HA2 -0.410 3.542 3.960 -0.249 0.000 0.256 28 G HA3 -0.410 3.586 3.960 -0.177 -0.143 0.256 28 G C -1.197 173.680 174.900 -0.038 0.000 0.977 28 G CA 0.509 45.470 45.100 -0.232 0.000 0.652 28 G HN 0.141 8.082 8.290 -0.582 0.000 0.531 29 L N -1.486 119.725 121.223 -0.020 0.000 2.395 29 L HA 0.057 4.385 4.340 -0.020 0.000 0.269 29 L C 0.891 177.859 176.870 0.163 0.000 1.133 29 L CA -1.031 53.818 54.840 0.014 0.000 0.812 29 L CB 0.576 42.596 42.059 -0.064 0.000 1.125 29 L HN -0.852 7.261 8.230 -0.091 0.063 0.452 30 A N 1.735 124.564 122.820 0.015 0.000 2.015 30 A HA -0.172 4.002 4.320 -0.244 0.000 0.219 30 A C 0.630 178.125 177.584 -0.147 0.000 1.163 30 A CA 2.695 54.622 52.037 -0.182 0.000 0.646 30 A CB -0.749 17.973 19.000 -0.463 0.000 0.806 30 A HN 0.432 8.457 8.150 -0.209 0.000 0.448 31 K N -5.004 115.338 120.400 -0.096 0.000 2.296 31 K HA -0.093 4.227 4.320 -0.001 0.000 0.200 31 K C 1.887 178.501 176.600 0.022 0.000 1.048 31 K CA 2.158 58.433 56.287 -0.020 0.000 0.966 31 K CB -0.577 31.917 32.500 -0.011 0.000 0.754 31 K HN 0.131 8.271 8.250 -0.138 0.027 0.466 32 C N -0.868 118.451 119.300 0.032 0.000 2.419 32 C HA -0.222 4.258 4.460 0.035 0.000 0.281 32 C C 1.001 176.050 174.990 0.099 0.000 1.336 32 C CA 2.802 61.854 59.018 0.056 0.000 1.770 32 C CB -1.514 26.252 27.740 0.044 0.000 1.929 32 C HN -0.336 7.766 8.230 0.023 0.142 0.509 33 L N -0.649 120.643 121.223 0.115 0.000 2.131 33 L HA -0.126 4.488 4.340 0.191 -0.160 0.210 33 L C 0.226 177.159 176.870 0.104 0.000 1.092 33 L CA 2.792 57.708 54.840 0.127 0.000 0.759 33 L CB 0.518 42.593 42.059 0.027 0.000 0.903 33 L HN -0.748 7.407 8.230 0.092 0.131 0.435 34 I N -11.165 109.462 120.570 0.094 0.000 4.009 34 I HA 0.421 4.642 4.170 0.085 0.000 0.331 34 I C -1.075 175.055 176.117 0.023 0.000 1.462 34 I CA -1.460 59.907 61.300 0.111 0.000 1.117 34 I CB 0.370 38.549 38.000 0.298 0.000 1.091 34 I HN -0.626 7.482 8.210 0.077 0.149 0.410 35 D N 1.299 121.712 120.400 0.021 0.000 2.194 35 D HA -0.126 4.509 4.640 -0.009 0.000 0.204 35 D C 0.859 177.133 176.300 -0.043 0.000 0.964 35 D CA 2.234 56.231 54.000 -0.006 0.000 0.846 35 D CB 1.787 42.594 40.800 0.011 0.000 0.962 35 D HN -0.541 7.649 8.370 0.045 0.207 0.490 36 G N -0.692 108.089 108.800 -0.032 0.000 2.452 36 G HA2 -0.387 3.823 3.960 -0.044 0.000 0.275 36 G HA3 -0.387 3.514 3.960 -0.099 0.000 0.275 36 G C -1.986 172.902 174.900 -0.020 0.000 1.131 36 G CA 0.325 45.394 45.100 -0.052 0.000 1.031 36 G HN -0.570 7.721 8.290 0.002 0.000 0.511 37 D N -1.287 119.123 120.400 0.016 0.000 2.970 37 D HA 0.245 4.894 4.640 0.014 0.000 0.230 37 D C -0.168 176.169 176.300 0.062 0.000 1.276 37 D CA -1.429 52.588 54.000 0.028 0.000 0.910 37 D CB 3.000 43.815 40.800 0.024 0.000 1.590 37 D HN -0.615 7.776 8.370 0.035 0.000 0.551 38 T N 0.644 115.232 114.554 0.057 0.000 3.035 38 T HA -0.239 4.167 4.350 0.092 0.000 0.268 38 T C 0.805 175.571 174.700 0.110 0.000 1.109 38 T CA 2.555 64.702 62.100 0.078 0.000 1.119 38 T CB 0.310 69.208 68.868 0.051 0.000 0.900 38 T HN 0.173 8.436 8.240 0.038 0.000 0.503 39 E N 0.097 120.357 120.200 0.099 0.000 2.442 39 E HA 0.030 4.460 4.350 0.134 0.000 0.195 39 E C -0.385 176.312 176.600 0.161 0.000 1.030 39 E CA -0.112 56.359 56.400 0.119 0.000 0.869 39 E CB 0.077 29.820 29.700 0.073 0.000 0.857 39 E HN -0.474 8.107 8.360 0.073 -0.177 0.505 40 T N -3.265 111.374 114.554 0.140 0.000 2.925 40 T HA 0.198 4.565 4.350 0.027 0.000 0.285 40 T C -1.137 173.706 174.700 0.238 0.000 1.021 40 T CA -1.111 61.048 62.100 0.099 0.000 1.042 40 T CB 2.010 70.895 68.868 0.028 0.000 1.037 40 T HN -0.750 7.495 8.240 0.118 0.066 0.481 41 F N -2.884 117.129 119.950 0.106 0.000 2.686 41 F HA 0.632 5.545 4.527 0.171 -0.284 0.311 41 F C -3.132 172.793 175.800 0.209 0.000 1.128 41 F CA -2.053 56.040 58.000 0.156 0.000 0.946 41 F CB 2.959 42.041 39.000 0.138 0.000 1.336 41 F HN -0.040 8.265 8.300 -0.352 -0.216 0.457 42 W N 0.306 121.764 121.300 0.263 0.000 2.417 42 W HA 0.249 4.895 4.660 0.021 0.026 0.317 42 W C -2.129 174.582 176.519 0.321 0.000 1.121 42 W CA -0.972 56.463 57.345 0.150 0.000 1.208 42 W CB 2.221 31.725 29.460 0.073 0.000 1.253 42 W HN 0.797 9.268 8.180 0.647 0.098 0.533 43 H N 9.016 127.686 119.070 -0.666 0.000 2.679 43 H HA 0.922 5.362 4.556 -0.666 -0.284 0.360 43 H C -1.498 173.241 175.328 -0.982 0.000 1.105 43 H CA -1.413 54.248 56.048 -0.645 0.000 1.196 43 H CB 4.484 34.244 29.762 -0.003 0.000 1.636 43 H HN -0.298 7.603 8.280 -0.443 0.113 0.531 44 A N 5.485 127.659 122.820 -1.076 0.000 2.425 44 A HA -0.156 3.758 4.320 -0.676 0.000 0.242 44 A C -0.904 176.657 177.584 -0.039 0.000 1.077 44 A CA -0.022 51.646 52.037 -0.615 0.000 0.781 44 A CB 0.529 19.216 19.000 -0.521 0.000 1.020 44 A HN 0.473 7.792 8.150 -1.383 0.000 0.494 45 K N 2.979 123.345 120.400 -0.058 0.000 2.447 45 K HA -0.191 4.271 4.320 0.010 -0.136 0.281 45 K C 0.206 176.911 176.600 0.176 0.000 1.031 45 K CA 0.739 57.047 56.287 0.033 0.000 1.019 45 K CB 0.228 32.721 32.500 -0.012 0.000 0.918 45 K HN -0.079 8.061 8.250 -0.184 0.000 0.476 46 W N 3.149 124.467 121.300 0.031 0.000 3.336 46 W HA 0.470 5.157 4.660 0.045 0.000 0.221 46 W C -0.293 176.234 176.519 0.013 0.000 1.086 46 W CA -0.502 56.867 57.345 0.040 0.000 1.457 46 W CB 1.284 30.790 29.460 0.077 0.000 0.756 46 W HN 1.146 9.656 8.180 -0.214 -0.459 0.783 47 Q N 3.733 123.005 119.800 -0.880 0.000 2.369 47 Q HA -0.085 3.853 4.340 -0.669 0.000 0.247 47 Q C 0.583 176.367 176.000 -0.361 0.000 1.083 47 Q CA 0.872 56.165 55.803 -0.850 0.000 0.905 47 Q CB -0.929 27.074 28.738 -1.225 0.000 1.305 47 Q HN 0.322 8.311 8.270 -1.187 -0.431 0.465 48 G N 3.821 112.516 108.800 -0.176 0.000 2.213 48 G HA2 -0.346 3.574 3.960 -0.067 0.000 0.226 48 G HA3 -0.346 3.548 3.960 -0.111 0.000 0.226 48 G C -1.114 173.767 174.900 -0.033 0.000 0.992 48 G CA -0.497 44.547 45.100 -0.092 0.000 0.632 48 G HN 0.051 8.265 8.290 -0.126 0.000 0.511 49 G N -0.632 108.163 108.800 -0.007 0.000 2.453 49 G HA2 -0.236 3.770 3.960 0.076 0.000 0.665 49 G HA3 -0.236 3.746 3.960 0.036 0.000 0.665 49 G C -1.544 173.395 174.900 0.065 0.000 1.411 49 G CA -0.579 44.548 45.100 0.045 0.000 0.889 49 G HN -0.670 7.400 8.290 -0.034 0.200 0.651 50 S N 0.997 116.764 115.700 0.111 0.000 2.681 50 S HA 0.349 4.985 4.470 0.125 -0.090 0.270 50 S C -0.599 174.095 174.600 0.157 0.000 1.209 50 S CA -0.496 57.794 58.200 0.149 0.000 0.988 50 S CB 1.375 64.699 63.200 0.206 0.000 1.006 50 S HN 0.081 8.459 8.310 0.114 0.000 0.558 51 D N 0.848 121.391 120.400 0.238 0.000 2.387 51 D HA 0.465 5.207 4.640 0.169 0.000 0.255 51 D C -1.612 174.890 176.300 0.338 0.000 1.081 51 D CA -1.682 52.482 54.000 0.272 0.000 0.994 51 D CB 0.393 41.354 40.800 0.268 0.000 1.127 51 D HN -0.298 8.231 8.370 0.265 0.000 0.513 52 P HA 0.047 4.485 4.420 0.030 0.000 0.276 52 P C -1.343 175.929 177.300 -0.047 0.000 1.253 52 P CA 0.105 63.247 63.100 0.069 0.000 0.766 52 P CB 0.212 31.938 31.700 0.043 0.000 0.845 53 L N 3.970 125.029 121.223 -0.273 0.000 2.467 53 L HA 0.144 3.951 4.340 -0.887 0.000 0.270 53 L C -0.535 176.192 176.870 -0.239 0.000 1.205 53 L CA -1.256 53.284 54.840 -0.501 0.000 0.828 53 L CB -0.550 41.222 42.059 -0.477 0.000 1.101 53 L HN 0.049 8.160 8.230 -0.198 0.000 0.479 54 P HA 0.156 4.384 4.420 -0.424 -0.062 0.278 54 P C -1.811 175.369 177.300 -0.200 0.000 1.266 54 P CA -1.050 61.879 63.100 -0.284 0.000 0.807 54 P CB 1.484 33.084 31.700 -0.166 0.000 1.094 55 Y N -1.764 118.534 120.300 -0.003 0.000 2.353 55 Y HA 0.054 4.626 4.550 0.037 0.000 0.340 55 Y C -1.295 174.578 175.900 -0.046 0.000 0.972 55 Y CA -1.620 56.498 58.100 0.030 0.000 1.157 55 Y CB 0.759 39.307 38.460 0.147 0.000 1.157 55 Y HN 0.334 8.422 8.280 -0.152 0.101 0.495 56 D N 4.074 124.527 120.400 0.089 0.000 2.308 56 D HA 0.601 5.349 4.640 -0.106 -0.171 0.242 56 D C -1.201 175.056 176.300 -0.071 0.000 1.059 56 D CA -0.105 53.856 54.000 -0.064 0.000 0.830 56 D CB 3.293 44.009 40.800 -0.140 0.000 1.161 56 D HN 0.686 9.137 8.370 0.135 0.000 0.494 57 I N 3.784 124.271 120.570 -0.137 0.000 2.382 57 I HA 0.383 4.703 4.170 -0.036 -0.171 0.286 57 I C -1.496 174.554 176.117 -0.111 0.000 1.002 57 I CA -1.105 60.123 61.300 -0.121 0.000 1.135 57 I CB 2.093 39.938 38.000 -0.259 0.000 1.288 57 I HN 0.966 8.965 8.210 -0.170 0.109 0.448 58 V N 8.669 128.556 119.914 -0.045 0.000 2.370 58 V HA 0.330 4.565 4.120 -0.038 -0.138 0.283 58 V C -1.324 174.832 176.094 0.102 0.000 1.023 58 V CA -0.636 61.671 62.300 0.012 0.000 0.857 58 V CB 1.127 32.979 31.823 0.048 0.000 0.985 58 V HN 1.046 9.127 8.190 -0.001 0.107 0.443 59 I N 8.227 128.865 120.570 0.114 0.000 2.441 59 I HA 0.447 4.811 4.170 0.089 -0.141 0.295 59 I C -1.854 174.286 176.117 0.037 0.000 0.994 59 I CA -1.529 59.809 61.300 0.063 0.000 1.144 59 I CB 3.085 41.086 38.000 0.002 0.000 1.314 59 I HN 1.219 9.397 8.210 0.127 0.108 0.445 60 D N 4.840 125.236 120.400 -0.007 0.000 2.280 60 D HA 0.449 4.996 4.640 -0.155 0.000 0.236 60 D C 0.091 176.151 176.300 -0.399 0.000 1.082 60 D CA -1.388 52.535 54.000 -0.127 0.000 0.834 60 D CB 2.112 42.929 40.800 0.029 0.000 1.100 60 D HN 0.561 8.951 8.370 0.034 0.000 0.486 61 M N 4.245 123.459 119.600 -0.642 0.000 2.561 61 M HA -0.053 3.551 4.480 -1.460 0.000 0.238 61 M C -0.405 175.681 176.300 -0.356 0.000 1.131 61 M CA 0.623 55.397 55.300 -0.877 0.000 1.046 61 M CB 0.656 32.712 32.600 -0.907 0.000 1.532 61 M HN 0.278 8.203 8.290 -0.609 0.000 0.497 62 K N -6.258 113.962 120.400 -0.300 0.000 3.407 62 K HA -0.340 3.872 4.320 -0.179 0.000 0.312 62 K C -1.395 175.119 176.600 -0.143 0.000 1.302 62 K CA 1.134 57.323 56.287 -0.163 0.000 0.931 62 K CB -2.673 29.804 32.500 -0.038 0.000 1.257 62 K HN 0.052 8.352 8.250 -0.396 -0.288 0.454 63 Q N -7.071 112.610 119.800 -0.199 0.000 2.594 63 Q HA 0.179 4.442 4.340 -0.128 0.000 0.278 63 Q C -2.133 173.763 176.000 -0.173 0.000 0.961 63 Q CA -1.425 54.295 55.803 -0.139 0.000 0.844 63 Q CB 3.539 32.243 28.738 -0.056 0.000 1.475 63 Q HN -0.754 7.275 8.270 -0.289 0.067 0.389 64 N N 1.746 120.368 118.700 -0.130 0.000 2.430 64 N HA 0.103 4.883 4.740 -0.155 -0.133 0.265 64 N C -1.512 173.955 175.510 -0.071 0.000 1.100 64 N CA 1.247 54.228 53.050 -0.115 0.000 0.961 64 N CB 1.265 39.700 38.487 -0.086 0.000 1.075 64 N HN 0.460 8.776 8.380 -0.106 0.000 0.478 65 I N 2.330 122.861 120.570 -0.065 0.000 2.545 65 I HA 0.458 4.784 4.170 -0.012 -0.163 0.292 65 I C -1.413 174.698 176.117 -0.010 0.000 1.040 65 I CA -1.492 59.795 61.300 -0.022 0.000 1.068 65 I CB 4.289 42.290 38.000 0.001 0.000 1.251 65 I HN 1.039 9.071 8.210 -0.091 0.123 0.424 66 Q N 6.830 126.633 119.800 0.006 0.000 2.369 66 Q HA 0.114 4.599 4.340 0.012 -0.138 0.247 66 Q C -0.224 175.793 176.000 0.027 0.000 1.083 66 Q CA -1.155 54.657 55.803 0.015 0.000 0.905 66 Q CB -0.258 28.490 28.738 0.017 0.000 1.305 66 Q HN 0.661 8.829 8.270 0.008 0.107 0.465 67 I N 6.420 127.009 120.570 0.031 0.000 2.556 67 I HA -0.252 3.942 4.170 0.039 0.000 0.284 67 I C -0.904 175.241 176.117 0.048 0.000 1.114 67 I CA -0.274 61.050 61.300 0.040 0.000 1.418 67 I CB -1.254 36.775 38.000 0.048 0.000 1.394 67 I HN 0.802 9.029 8.210 0.027 0.000 0.552 68 A N 6.323 129.168 122.820 0.041 0.000 1.933 68 A HA 0.302 4.667 4.320 0.075 0.000 0.198 68 A C -1.482 176.123 177.584 0.036 0.000 1.617 68 A CA 0.210 52.281 52.037 0.055 0.000 1.039 68 A CB 3.216 22.250 19.000 0.057 0.000 1.066 68 A HN 0.352 8.520 8.150 0.030 0.000 0.484 69 Q N -1.832 117.949 119.800 -0.033 0.000 2.309 69 Q HA 0.825 5.241 4.340 -0.127 -0.153 0.273 69 Q C -2.208 173.708 176.000 -0.140 0.000 1.040 69 Q CA -0.916 54.801 55.803 -0.144 0.000 0.834 69 Q CB 4.431 32.981 28.738 -0.314 0.000 1.345 69 Q HN -0.364 7.894 8.270 -0.019 0.000 0.414 70 V N 5.477 125.272 119.914 -0.198 0.000 2.547 70 V HA 0.498 4.662 4.120 -0.107 -0.109 0.299 70 V C -1.909 174.110 176.094 -0.125 0.000 1.040 70 V CA -1.664 60.512 62.300 -0.206 0.000 0.913 70 V CB 2.496 34.007 31.823 -0.521 0.000 0.992 70 V HN 0.997 8.960 8.190 -0.217 0.096 0.449 71 E N 5.160 125.340 120.200 -0.034 0.000 2.210 71 E HA 0.877 5.459 4.350 -0.009 -0.237 0.266 71 E C -1.564 175.123 176.600 0.145 0.000 0.883 71 E CA -2.427 53.984 56.400 0.017 0.000 0.761 71 E CB 3.930 33.608 29.700 -0.036 0.000 1.156 71 E HN 0.968 9.209 8.360 -0.011 0.112 0.412 72 L N 4.724 126.090 121.223 0.239 0.000 2.325 72 L HA 0.368 4.899 4.340 0.317 0.000 0.281 72 L C -1.923 175.079 176.870 0.220 0.000 1.004 72 L CA -1.148 53.899 54.840 0.345 0.000 0.823 72 L CB 2.574 45.023 42.059 0.651 0.000 1.236 72 L HN 0.825 9.058 8.230 0.183 0.107 0.415 73 L N 6.374 127.720 121.223 0.206 0.000 2.272 73 L HA 0.576 4.967 4.340 0.086 0.000 0.284 73 L C -3.061 173.932 176.870 0.206 0.000 1.045 73 L CA -3.604 51.323 54.840 0.144 0.000 0.842 73 L CB 1.909 44.030 42.059 0.104 0.000 1.224 73 L HN 0.909 9.274 8.230 0.226 0.000 0.430 74 P HA 0.330 4.980 4.420 0.383 0.000 0.293 74 P C -0.093 177.278 177.300 0.118 0.000 1.304 74 P CA -0.925 62.326 63.100 0.252 0.000 0.767 74 P CB 1.746 33.563 31.700 0.194 0.000 1.247 75 R N -1.616 118.930 120.500 0.077 0.000 2.038 75 R HA -0.054 4.278 4.340 -0.013 0.000 0.214 75 R C 2.239 178.529 176.300 -0.016 0.000 1.249 75 R CA 2.320 58.408 56.100 -0.018 0.000 1.025 75 R CB 0.975 31.191 30.300 -0.141 0.000 0.911 75 R HN 0.070 8.415 8.270 0.124 0.000 0.456 76 G N -0.975 107.821 108.800 -0.007 0.000 4.236 76 G HA2 -0.504 3.574 3.960 0.002 0.000 0.222 76 G HA3 -0.504 3.353 3.960 -0.012 0.095 0.222 76 G C -0.736 174.146 174.900 -0.029 0.000 1.354 76 G CA 0.673 45.767 45.100 -0.011 0.000 0.966 76 G HN -0.204 8.163 8.290 0.006 -0.073 0.624 77 R N 6.579 127.058 120.500 -0.035 0.000 2.498 77 R HA -0.313 4.010 4.340 -0.029 0.000 0.334 77 R C 0.674 176.944 176.300 -0.050 0.000 1.106 77 R CA 0.382 56.461 56.100 -0.036 0.000 0.995 77 R CB -0.734 29.549 30.300 -0.029 0.000 0.989 77 R HN 0.141 8.298 8.270 -0.031 0.094 0.455 78 G N 5.724 114.497 108.800 -0.045 0.000 2.143 78 G HA2 -0.346 3.588 3.960 -0.044 0.000 0.248 78 G HA3 -0.346 3.582 3.960 -0.054 0.000 0.248 78 G C -0.900 173.957 174.900 -0.073 0.000 0.991 78 G CA 0.226 45.294 45.100 -0.053 0.000 0.689 78 G HN 0.193 8.461 8.290 -0.036 0.000 0.522 79 S N 0.142 115.800 115.700 -0.070 0.000 2.503 79 S HA 0.269 4.681 4.470 -0.098 0.000 0.301 79 S C -0.858 173.715 174.600 -0.046 0.000 1.087 79 S CA -1.149 57.002 58.200 -0.080 0.000 1.042 79 S CB 2.482 65.620 63.200 -0.103 0.000 1.043 79 S HN -0.373 7.747 8.310 -0.055 0.158 0.489 80 N N 4.790 123.461 118.700 -0.048 0.000 2.182 80 N HA -0.180 4.548 4.740 -0.019 0.000 0.186 80 N C -0.765 174.746 175.510 0.001 0.000 1.036 80 N CA 1.215 54.249 53.050 -0.026 0.000 0.850 80 N CB 0.467 38.930 38.487 -0.040 0.000 1.010 80 N HN 0.392 8.732 8.380 -0.067 0.000 0.432 81 N N -2.592 116.100 118.700 -0.013 0.000 2.537 81 N HA -0.151 4.560 4.740 -0.047 0.000 0.286 81 N C -1.785 173.748 175.510 0.039 0.000 1.245 81 N CA 0.328 53.386 53.050 0.013 0.000 0.704 81 N CB -0.512 38.043 38.487 0.113 0.000 0.910 81 N HN 0.090 8.443 8.380 -0.044 0.000 0.542 82 P HA 0.099 4.537 4.420 0.030 0.000 0.246 82 P C -1.982 175.328 177.300 0.015 0.000 1.686 82 P CA -0.238 62.869 63.100 0.013 0.000 0.867 82 P CB -1.205 30.491 31.700 -0.007 0.000 1.733 83 I N 0.217 120.809 120.570 0.038 0.000 2.325 83 I HA -0.066 4.193 4.170 -0.026 -0.105 0.291 83 I C -0.716 175.487 176.117 0.143 0.000 1.019 83 I CA 0.176 61.483 61.300 0.012 0.000 1.302 83 I CB 0.462 38.326 38.000 -0.227 0.000 1.401 83 I HN -0.454 7.674 8.210 0.078 0.129 0.485 84 K N 4.325 124.781 120.400 0.093 0.000 2.172 84 K HA 0.167 4.575 4.320 0.148 0.000 0.203 84 K C -0.062 176.625 176.600 0.145 0.000 1.040 84 K CA -0.210 56.147 56.287 0.118 0.000 0.974 84 K CB 2.143 34.679 32.500 0.060 0.000 0.857 84 K HN 0.820 9.541 8.250 0.036 -0.449 0.464 85 V N -1.523 118.438 119.914 0.079 0.000 2.709 85 V HA 0.387 4.696 4.120 0.123 -0.115 0.308 85 V C -1.837 174.237 176.094 -0.033 0.000 1.062 85 V CA -1.434 60.898 62.300 0.053 0.000 0.901 85 V CB 3.656 35.481 31.823 0.003 0.000 1.003 85 V HN -0.232 8.310 8.190 0.033 -0.332 0.425 86 V N 0.553 120.416 119.914 -0.086 0.000 2.735 86 V HA 0.648 4.598 4.120 -0.283 0.000 0.310 86 V C -2.101 173.650 176.094 -0.573 0.000 1.061 86 V CA -3.134 58.970 62.300 -0.326 0.000 0.913 86 V CB 2.451 34.069 31.823 -0.342 0.000 1.005 86 V HN 1.030 9.215 8.190 -0.008 0.000 0.428 87 E N 3.847 123.676 120.200 -0.618 0.000 2.210 87 E HA 0.498 4.552 4.350 -0.494 0.000 0.266 87 E C -1.453 174.781 176.600 -0.609 0.000 0.883 87 E CA -1.600 54.480 56.400 -0.532 0.000 0.761 87 E CB 3.746 33.281 29.700 -0.275 0.000 1.156 87 E HN 0.406 8.461 8.360 -0.510 0.000 0.412 88 F N 2.937 122.860 119.950 -0.045 0.000 2.436 88 F HA 0.669 5.314 4.527 -0.031 -0.136 0.340 88 F C -0.945 174.866 175.800 0.019 0.000 1.113 88 F CA -1.852 56.143 58.000 -0.009 0.000 1.022 88 F CB 2.267 41.289 39.000 0.037 0.000 1.128 88 F HN 0.534 8.757 8.300 -0.128 0.000 0.466 89 A N 1.751 124.685 122.820 0.190 0.000 2.413 89 A HA 0.849 5.476 4.320 0.236 -0.165 0.307 89 A C -2.490 175.348 177.584 0.423 0.000 1.087 89 A CA -2.234 49.941 52.037 0.230 0.000 0.750 89 A CB 3.956 23.003 19.000 0.078 0.000 1.296 89 A HN 0.926 9.166 8.150 0.151 0.000 0.423 90 A N -0.069 123.056 122.820 0.509 0.000 2.515 90 A HA 0.909 5.710 4.320 0.587 -0.129 0.296 90 A C -2.307 175.391 177.584 0.190 0.000 1.094 90 A CA -1.482 50.809 52.037 0.424 0.000 0.718 90 A CB 3.919 23.044 19.000 0.207 0.000 1.307 90 A HN 0.705 9.004 8.150 0.422 0.105 0.408 91 S N -1.871 113.733 115.700 -0.160 0.000 2.541 91 S HA 0.538 4.921 4.470 -0.292 -0.087 0.271 91 S C -0.326 174.161 174.600 -0.189 0.000 1.133 91 S CA -1.396 56.537 58.200 -0.445 0.000 0.876 91 S CB 2.415 64.782 63.200 -1.389 0.000 1.105 91 S HN 0.301 8.585 8.310 -0.043 0.000 0.470 92 E N 4.789 124.901 120.200 -0.146 0.000 2.276 92 E HA 0.137 4.463 4.350 -0.040 0.000 0.193 92 E C -0.105 176.499 176.600 0.007 0.000 0.983 92 E CA 1.318 57.685 56.400 -0.054 0.000 0.861 92 E CB 0.961 30.628 29.700 -0.055 0.000 0.817 92 E HN 0.737 8.986 8.360 -0.185 0.000 0.485 93 D N -6.374 113.964 120.400 -0.104 0.000 2.500 93 D HA 0.078 4.733 4.640 0.026 0.000 0.217 93 D C 0.033 176.130 176.300 -0.338 0.000 1.159 93 D CA -1.261 52.675 54.000 -0.107 0.000 0.828 93 D CB 1.726 42.456 40.800 -0.115 0.000 1.039 93 D HN -0.644 7.593 8.370 -0.222 0.000 0.512 94 N N -1.588 116.717 118.700 -0.659 0.000 2.924 94 N HA -0.493 3.410 4.740 -1.395 0.000 0.210 94 N C -1.072 174.012 175.510 -0.711 0.000 0.902 94 N CA 2.663 55.081 53.050 -1.053 0.000 1.061 94 N CB -0.845 36.904 38.487 -1.230 0.000 0.985 94 N HN 0.145 8.202 8.380 -0.538 0.000 0.600 95 V N -1.665 117.966 119.914 -0.472 0.000 2.374 95 V HA -0.254 3.781 4.120 -0.141 0.000 0.241 95 V C 0.222 176.163 176.094 -0.256 0.000 1.034 95 V CA 2.367 64.516 62.300 -0.251 0.000 1.037 95 V CB 0.323 32.057 31.823 -0.148 0.000 0.682 95 V HN 0.012 7.956 8.190 -0.418 -0.005 0.463 96 N N 0.269 118.789 118.700 -0.301 0.000 2.469 96 N HA 0.042 4.748 4.740 -0.058 0.000 0.239 96 N C -1.286 174.074 175.510 -0.250 0.000 1.053 96 N CA -0.011 52.933 53.050 -0.176 0.000 0.937 96 N CB -0.138 38.282 38.487 -0.111 0.000 1.163 96 N HN -0.144 8.593 8.380 -0.318 -0.548 0.509 97 W N 5.477 126.767 121.300 -0.016 0.000 2.365 97 W HA 0.265 5.100 4.660 0.006 -0.172 0.316 97 W C 0.292 176.813 176.519 0.004 0.000 1.164 97 W CA -0.736 56.606 57.345 -0.004 0.000 1.204 97 W CB 1.666 31.118 29.460 -0.013 0.000 1.213 97 W HN 0.078 8.382 8.180 0.207 0.000 0.539 98 T N 5.637 120.349 114.554 0.262 0.000 2.812 98 T HA 0.428 4.862 4.350 0.140 0.000 0.282 98 T C -2.014 172.794 174.700 0.180 0.000 0.990 98 T CA -1.976 60.225 62.100 0.168 0.000 0.960 98 T CB 1.197 70.127 68.868 0.103 0.000 0.948 98 T HN 0.951 9.366 8.240 0.291 0.000 0.438 99 P HA 0.210 4.893 4.420 0.119 -0.191 0.264 99 P C -0.123 177.246 177.300 0.114 0.000 1.236 99 P CA -0.234 62.928 63.100 0.102 0.000 0.811 99 P CB -0.549 31.174 31.700 0.039 0.000 0.840 100 I N -2.444 118.227 120.570 0.167 0.000 3.251 100 I HA 0.064 4.318 4.170 0.141 0.000 0.277 100 I C -0.558 175.684 176.117 0.208 0.000 1.268 100 I CA -0.118 61.287 61.300 0.176 0.000 1.449 100 I CB 0.273 38.384 38.000 0.185 0.000 1.083 100 I HN 0.242 8.574 8.210 0.203 0.000 0.464 101 G N -1.538 107.381 108.800 0.199 0.000 2.380 101 G HA2 0.010 3.902 3.960 -0.114 0.000 0.305 101 G HA3 0.010 4.195 3.960 0.374 0.000 0.305 101 G C -3.159 171.693 174.900 -0.081 0.000 1.672 101 G CA 0.178 45.325 45.100 0.077 0.000 0.904 101 G HN -0.829 7.533 8.290 0.190 0.042 0.686 102 R N 4.085 124.281 120.500 -0.507 0.000 2.343 102 R HA 0.727 5.033 4.340 -0.284 -0.136 0.320 102 R C -1.610 174.290 176.300 -0.666 0.000 0.956 102 R CA -1.111 54.732 56.100 -0.428 0.000 0.836 102 R CB 1.444 31.582 30.300 -0.270 0.000 1.151 102 R HN 0.121 8.025 8.270 -0.610 0.000 0.450 103 F N 5.838 125.808 119.950 0.032 0.000 2.664 103 F HA 0.298 4.916 4.527 0.152 0.000 0.317 103 F C -1.065 174.812 175.800 0.127 0.000 1.108 103 F CA -1.416 56.672 58.000 0.146 0.000 0.957 103 F CB 4.267 43.479 39.000 0.352 0.000 1.365 103 F HN 0.566 8.831 8.300 -0.058 0.000 0.475 104 G N -1.478 107.571 108.800 0.416 0.000 2.444 104 G HA2 0.193 4.414 3.960 0.237 0.000 0.268 104 G HA3 0.193 4.307 3.960 0.257 0.000 0.268 104 G C -2.275 172.873 174.900 0.414 0.000 1.203 104 G CA -0.915 44.373 45.100 0.313 0.000 0.835 104 G HN 0.256 8.835 8.290 0.481 0.000 0.543 105 F N 4.635 124.705 119.950 0.200 0.000 2.405 105 F HA 0.616 5.369 4.527 0.376 0.000 0.355 105 F C -0.200 175.701 175.800 0.168 0.000 1.121 105 F CA -1.207 56.931 58.000 0.229 0.000 1.112 105 F CB 2.073 41.165 39.000 0.152 0.000 1.126 105 F HN 0.412 8.803 8.300 0.384 0.140 0.481 106 T N 10.754 125.128 114.554 -0.300 0.000 2.781 106 T HA 0.105 4.426 4.350 -0.049 0.000 0.305 106 T C -1.153 173.325 174.700 -0.370 0.000 1.001 106 T CA -0.448 61.521 62.100 -0.218 0.000 0.950 106 T CB 0.578 69.352 68.868 -0.156 0.000 0.955 106 T HN 0.178 8.162 8.240 -0.427 0.000 0.471 107 N N 5.921 124.558 118.700 -0.104 0.000 2.427 107 N HA -0.191 4.548 4.740 -0.002 0.000 0.269 107 N C -0.961 174.519 175.510 -0.050 0.000 1.235 107 N CA 0.660 53.708 53.050 -0.004 0.000 0.934 107 N CB 0.118 38.682 38.487 0.127 0.000 1.121 107 N HN 0.249 8.647 8.380 0.030 0.000 0.480 108 Q N 2.379 122.133 119.800 -0.076 0.000 2.707 108 Q HA 0.153 4.469 4.340 -0.039 0.000 0.307 108 Q C -2.572 173.405 176.000 -0.038 0.000 0.934 108 Q CA -1.632 54.135 55.803 -0.060 0.000 0.753 108 Q CB 2.677 31.362 28.738 -0.088 0.000 1.478 108 Q HN -0.374 7.838 8.270 -0.097 0.000 0.458 109 D N -1.099 119.281 120.400 -0.033 0.000 2.350 109 D HA -0.009 4.845 4.640 -0.010 -0.220 0.213 109 D C -0.483 175.804 176.300 -0.021 0.000 1.031 109 D CA -0.215 53.774 54.000 -0.020 0.000 0.861 109 D CB 0.596 41.385 40.800 -0.019 0.000 0.926 109 D HN 0.181 8.528 8.370 -0.038 0.000 0.520 110 A N -1.523 121.273 122.820 -0.040 0.000 2.311 110 A HA 0.120 4.421 4.320 -0.031 0.000 0.334 110 A C -1.602 175.946 177.584 -0.060 0.000 1.139 110 A CA -1.094 50.916 52.037 -0.045 0.000 0.830 110 A CB 2.111 21.078 19.000 -0.054 0.000 1.234 110 A HN -0.710 7.352 8.150 -0.052 0.057 0.483 111 A N -0.439 122.348 122.820 -0.055 0.000 2.425 111 A HA 0.035 4.488 4.320 -0.027 -0.149 0.249 111 A C -0.340 177.166 177.584 -0.130 0.000 1.084 111 A CA -0.005 51.996 52.037 -0.059 0.000 0.781 111 A CB 0.643 19.616 19.000 -0.045 0.000 1.019 111 A HN -0.034 8.088 8.150 -0.047 0.000 0.490 112 L N 2.390 123.519 121.223 -0.157 0.000 2.255 112 L HA 0.124 4.247 4.340 -0.361 0.000 0.289 112 L C -0.515 176.078 176.870 -0.463 0.000 1.046 112 L CA -0.811 53.816 54.840 -0.356 0.000 0.816 112 L CB 0.784 42.601 42.059 -0.403 0.000 1.197 112 L HN 0.904 8.970 8.230 -0.066 0.125 0.427 113 E N 3.955 123.863 120.200 -0.488 0.000 2.152 113 E HA 0.077 4.190 4.350 -0.394 0.000 0.285 113 E C -0.894 175.296 176.600 -0.684 0.000 1.043 113 E CA 0.105 56.206 56.400 -0.500 0.000 0.839 113 E CB 0.527 29.975 29.700 -0.419 0.000 1.069 113 E HN 0.531 8.647 8.360 -0.407 0.000 0.399 114 Y N 6.071 126.120 120.300 -0.419 0.000 2.402 114 Y HA 0.170 4.423 4.550 -0.495 0.000 0.332 114 Y C -1.532 174.113 175.900 -0.425 0.000 0.960 114 Y CA -1.116 56.710 58.100 -0.456 0.000 1.228 114 Y CB 0.713 38.933 38.460 -0.400 0.000 1.120 114 Y HN 1.022 9.027 8.280 -0.287 0.103 0.491 115 Y N 4.748 124.966 120.300 -0.136 0.000 2.480 115 Y HA 0.011 4.553 4.550 -0.013 0.000 0.341 115 Y C 0.331 176.291 175.900 0.100 0.000 1.031 115 Y CA 1.001 59.085 58.100 -0.027 0.000 1.295 115 Y CB -0.608 37.833 38.460 -0.032 0.000 1.162 115 Y HN 0.372 8.662 8.280 0.016 0.000 0.523 116 V N -1.127 118.928 119.914 0.234 0.000 3.184 116 V HA 0.418 4.798 4.120 0.433 0.000 0.308 116 V C -1.393 174.826 176.094 0.208 0.000 1.243 116 V CA -3.397 59.072 62.300 0.282 0.000 1.058 116 V CB 2.741 34.692 31.823 0.213 0.000 1.183 116 V HN 0.360 8.642 8.190 0.154 0.000 0.471 117 K N 0.933 121.442 120.400 0.183 0.000 2.416 117 K HA -0.120 4.277 4.320 0.128 0.000 0.283 117 K C -0.151 176.512 176.600 0.105 0.000 1.037 117 K CA 0.402 56.768 56.287 0.132 0.000 0.995 117 K CB 0.326 32.895 32.500 0.115 0.000 0.938 117 K HN 0.158 8.414 8.250 0.204 0.117 0.475 118 S N 5.440 121.193 115.700 0.089 0.000 2.429 118 S HA 0.301 5.173 4.470 0.070 -0.360 0.292 118 S C -0.327 174.306 174.600 0.056 0.000 1.183 118 S CA 0.783 59.025 58.200 0.069 0.000 1.088 118 S CB -0.023 63.215 63.200 0.063 0.000 1.018 118 S HN 0.164 8.528 8.310 0.090 0.000 0.511 119 I N 4.875 125.475 120.570 0.051 0.000 2.918 119 I HA 0.311 4.501 4.170 0.033 0.000 0.301 119 I C -2.117 174.016 176.117 0.026 0.000 1.312 119 I CA -1.495 59.829 61.300 0.039 0.000 1.007 119 I CB 4.195 42.224 38.000 0.048 0.000 1.281 119 I HN -0.077 8.165 8.210 0.053 0.000 0.440 120 K N 6.277 126.684 120.400 0.012 0.000 2.350 120 K HA 0.030 4.494 4.320 -0.004 -0.146 0.279 120 K C -1.731 174.860 176.600 -0.016 0.000 1.027 120 K CA 0.622 56.906 56.287 -0.005 0.000 0.969 120 K CB 0.485 32.978 32.500 -0.013 0.000 0.954 120 K HN 0.148 8.405 8.250 0.011 0.000 0.474 121 A N 3.839 126.638 122.820 -0.034 0.000 2.513 121 A HA 0.324 4.737 4.320 -0.057 -0.127 0.296 121 A C -1.619 175.889 177.584 -0.126 0.000 1.052 121 A CA -0.507 51.498 52.037 -0.054 0.000 0.714 121 A CB 3.250 22.246 19.000 -0.007 0.000 1.279 121 A HN 0.638 8.659 8.150 -0.036 0.108 0.397 122 R N 4.919 125.296 120.500 -0.205 0.000 2.206 122 R HA 0.437 4.813 4.340 -0.347 -0.244 0.198 122 R C -0.676 175.273 176.300 -0.585 0.000 0.986 122 R CA 0.373 56.209 56.100 -0.440 0.000 1.029 122 R CB 2.670 32.594 30.300 -0.627 0.000 0.966 122 R HN 0.063 8.249 8.270 -0.139 0.000 0.487 123 Y N -3.671 116.529 120.300 -0.168 0.000 2.446 123 Y HA 0.776 5.411 4.550 -0.102 -0.146 0.338 123 Y C -1.034 174.913 175.900 0.078 0.000 1.055 123 Y CA -1.370 56.678 58.100 -0.086 0.000 1.101 123 Y CB 3.075 41.456 38.460 -0.132 0.000 1.221 123 Y HN -0.303 7.935 8.280 -0.070 0.000 0.460 124 I N 0.176 120.940 120.570 0.322 0.000 2.582 124 I HA 0.604 5.198 4.170 0.500 -0.123 0.292 124 I C -2.614 173.662 176.117 0.265 0.000 1.066 124 I CA -2.078 59.418 61.300 0.328 0.000 1.053 124 I CB 4.000 42.051 38.000 0.085 0.000 1.241 124 I HN 0.830 9.181 8.210 0.234 0.000 0.421 125 R N 7.972 128.550 120.500 0.129 0.000 2.534 125 R HA 0.856 5.319 4.340 -0.148 -0.212 0.301 125 R C -2.393 173.854 176.300 -0.089 0.000 0.961 125 R CA -2.116 53.861 56.100 -0.206 0.000 0.871 125 R CB 4.166 33.945 30.300 -0.868 0.000 1.170 125 R HN 1.020 9.330 8.270 0.257 0.114 0.446 126 L N 8.043 129.211 121.223 -0.091 0.000 2.257 126 L HA 0.484 4.810 4.340 -0.024 0.000 0.290 126 L C -2.105 174.658 176.870 -0.177 0.000 1.044 126 L CA -0.867 53.922 54.840 -0.085 0.000 0.810 126 L CB 2.290 44.308 42.059 -0.068 0.000 1.193 126 L HN 1.012 9.076 8.230 -0.113 0.097 0.425 127 T N 11.212 125.636 114.554 -0.217 0.000 2.758 127 T HA 0.546 4.979 4.350 -0.152 -0.174 0.285 127 T C -1.297 173.294 174.700 -0.182 0.000 0.981 127 T CA 0.015 61.998 62.100 -0.193 0.000 0.965 127 T CB 1.163 69.906 68.868 -0.209 0.000 0.927 127 T HN 1.050 9.132 8.240 -0.263 0.000 0.448 128 I N 7.373 127.892 120.570 -0.085 0.000 2.313 128 I HA 0.539 4.638 4.170 -0.117 0.000 0.286 128 I C -2.184 173.866 176.117 -0.111 0.000 1.091 128 I CA -4.542 56.722 61.300 -0.060 0.000 1.216 128 I CB -0.384 37.688 38.000 0.120 0.000 1.434 128 I HN 1.165 9.244 8.210 -0.027 0.116 0.487 129 P HA 0.179 4.514 4.420 -0.142 0.000 0.274 129 P C -0.955 176.262 177.300 -0.139 0.000 1.231 129 P CA -0.753 62.266 63.100 -0.136 0.000 0.790 129 P CB 1.426 33.054 31.700 -0.120 0.000 0.951 130 D N -3.212 117.102 120.400 -0.144 0.000 2.340 130 D HA -0.155 4.400 4.640 -0.140 0.000 0.220 130 D C 0.078 176.326 176.300 -0.087 0.000 1.039 130 D CA 1.308 55.230 54.000 -0.131 0.000 0.866 130 D CB -0.470 40.245 40.800 -0.142 0.000 0.913 130 D HN 0.112 8.398 8.370 -0.141 0.000 0.523 131 D N -0.487 119.865 120.400 -0.079 0.000 2.277 131 D HA -0.057 4.551 4.640 -0.052 0.000 0.209 131 D C 1.198 177.470 176.300 -0.045 0.000 0.970 131 D CA 1.284 55.249 54.000 -0.059 0.000 0.874 131 D CB 0.403 41.167 40.800 -0.060 0.000 0.982 131 D HN -0.233 7.978 8.370 -0.091 0.105 0.504 132 G N -2.390 106.381 108.800 -0.048 0.000 2.848 132 G HA2 -0.102 3.845 3.960 -0.021 0.000 0.208 132 G HA3 -0.102 3.842 3.960 -0.027 0.000 0.208 132 G C 0.249 175.140 174.900 -0.014 0.000 1.152 132 G CA 0.089 45.172 45.100 -0.027 0.000 0.789 132 G HN -0.107 8.145 8.290 -0.063 0.000 0.531 133 G N -1.918 106.867 108.800 -0.025 0.000 2.163 133 G HA2 -0.327 3.622 3.960 -0.019 0.000 0.213 133 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.213 133 G C -0.566 174.323 174.900 -0.018 0.000 0.991 133 G CA -0.466 44.625 45.100 -0.016 0.000 0.653 133 G HN -0.314 7.875 8.290 -0.038 0.079 0.518 134 N N 1.056 119.736 118.700 -0.034 0.000 2.483 134 N HA 0.057 4.952 4.740 -0.021 -0.168 0.264 134 N C 0.288 175.773 175.510 -0.042 0.000 1.197 134 N CA 0.029 53.056 53.050 -0.038 0.000 0.927 134 N CB 0.214 38.665 38.487 -0.060 0.000 1.065 134 N HN -0.376 7.936 8.380 -0.045 0.042 0.461 135 S N 3.672 119.359 115.700 -0.022 0.000 2.686 135 S HA 0.137 4.597 4.470 -0.016 0.000 0.270 135 S C 0.482 175.093 174.600 0.018 0.000 1.194 135 S CA -0.414 57.781 58.200 -0.009 0.000 0.990 135 S CB 0.903 64.102 63.200 -0.002 0.000 1.029 135 S HN -0.195 8.104 8.310 -0.017 0.000 0.560 136 T N -3.430 111.160 114.554 0.060 0.000 3.317 136 T HA -0.106 4.411 4.350 0.278 0.000 0.250 136 T C -1.264 173.522 174.700 0.145 0.000 1.106 136 T CA -0.058 62.151 62.100 0.182 0.000 0.986 136 T CB 0.021 69.005 68.868 0.195 0.000 1.010 136 T HN 0.123 8.391 8.240 0.046 0.000 0.560 137 V N 1.041 120.970 119.914 0.026 0.000 2.357 137 V HA 0.052 4.092 4.120 -0.133 0.000 0.284 137 V C -1.794 174.161 176.094 -0.233 0.000 1.018 137 V CA -0.713 61.523 62.300 -0.108 0.000 0.841 137 V CB 1.217 32.997 31.823 -0.072 0.000 0.991 137 V HN -0.745 7.341 8.190 0.019 0.116 0.437 138 A N 7.376 129.889 122.820 -0.510 0.000 2.427 138 A HA 0.288 4.418 4.320 -0.316 0.000 0.298 138 A C -2.509 174.627 177.584 -0.747 0.000 1.036 138 A CA -0.555 51.188 52.037 -0.490 0.000 0.701 138 A CB 3.254 22.069 19.000 -0.308 0.000 1.250 138 A HN 0.144 7.843 8.150 -0.752 0.000 0.412 139 A N 4.666 127.262 122.820 -0.374 0.000 2.457 139 A HA 1.000 5.477 4.320 -0.156 -0.251 0.283 139 A C -2.009 175.601 177.584 0.044 0.000 1.166 139 A CA -1.076 50.858 52.037 -0.171 0.000 0.740 139 A CB 1.592 20.504 19.000 -0.148 0.000 1.181 139 A HN 0.273 8.276 8.150 -0.245 0.000 0.446 140 I N 2.521 123.248 120.570 0.262 0.000 2.465 140 I HA 0.225 4.572 4.170 0.296 0.000 0.291 140 I C -0.713 175.642 176.117 0.396 0.000 1.014 140 I CA -0.896 60.613 61.300 0.348 0.000 1.093 140 I CB 3.286 41.535 38.000 0.414 0.000 1.267 140 I HN 0.402 8.826 8.210 0.357 0.000 0.431 141 R N 5.556 126.239 120.500 0.305 0.000 2.064 141 R HA -0.164 4.534 4.340 0.415 -0.109 0.228 141 R C 0.455 176.911 176.300 0.261 0.000 1.144 141 R CA 3.562 59.841 56.100 0.299 0.000 0.932 141 R CB 1.091 31.509 30.300 0.195 0.000 0.833 141 R HN 0.487 8.912 8.270 0.259 0.000 0.429 142 E N -6.164 114.164 120.200 0.213 0.000 2.430 142 E HA 0.521 5.111 4.350 0.175 -0.135 0.279 142 E C -2.808 173.895 176.600 0.172 0.000 1.003 142 E CA -1.499 55.001 56.400 0.166 0.000 0.801 142 E CB 4.077 33.836 29.700 0.099 0.000 1.313 142 E HN -0.515 7.974 8.360 0.214 0.000 0.459 143 L N 0.288 121.602 121.223 0.152 0.000 2.346 143 L HA 0.826 5.445 4.340 0.190 -0.165 0.276 143 L C -1.948 174.996 176.870 0.123 0.000 1.006 143 L CA -1.457 53.487 54.840 0.173 0.000 0.817 143 L CB 3.657 45.842 42.059 0.210 0.000 1.272 143 L HN 0.841 9.048 8.230 0.132 0.103 0.421 144 D N 4.763 125.222 120.400 0.098 0.000 2.477 144 D HA 0.360 4.993 4.640 -0.011 0.000 0.234 144 D C -2.540 173.819 176.300 0.098 0.000 1.048 144 D CA -1.718 52.307 54.000 0.040 0.000 0.959 144 D CB 5.031 45.813 40.800 -0.029 0.000 1.408 144 D HN 0.945 9.264 8.370 0.108 0.116 0.496 145 V N 0.365 120.359 119.914 0.134 0.000 2.686 145 V HA 0.414 4.700 4.120 0.067 -0.126 0.306 145 V C -1.598 174.548 176.094 0.086 0.000 1.065 145 V CA -0.908 61.482 62.300 0.150 0.000 0.894 145 V CB 3.485 35.495 31.823 0.310 0.000 1.004 145 V HN 0.474 8.710 8.190 0.076 0.000 0.424 146 K N 5.694 126.108 120.400 0.024 0.000 2.235 146 K HA 0.810 5.313 4.320 0.021 -0.171 0.266 146 K C -0.473 176.142 176.600 0.025 0.000 0.980 146 K CA -1.685 54.607 56.287 0.008 0.000 0.849 146 K CB 1.418 33.895 32.500 -0.038 0.000 1.098 146 K HN 0.932 9.071 8.250 -0.006 0.107 0.445 147 G N 2.259 111.082 108.800 0.038 0.000 2.561 147 G HA2 0.502 4.493 3.960 0.033 0.000 0.310 147 G HA3 0.502 4.560 3.960 0.046 -0.070 0.310 147 G C -2.087 172.834 174.900 0.034 0.000 1.292 147 G CA 0.486 45.609 45.100 0.039 0.000 0.811 147 G HN -0.352 7.961 8.290 0.039 0.000 0.482 148 T N 2.864 117.436 114.554 0.029 0.000 2.797 148 T HA 0.359 4.721 4.350 0.020 0.000 0.279 148 T C -0.390 174.320 174.700 0.017 0.000 0.991 148 T CA -0.861 61.251 62.100 0.021 0.000 0.979 148 T CB 1.589 70.467 68.868 0.016 0.000 0.943 148 T HN -0.063 8.194 8.240 0.028 0.000 0.444 149 I N 6.199 126.777 120.570 0.014 0.000 2.517 149 I HA -0.123 4.054 4.170 0.012 0.000 0.285 149 I C -0.390 175.721 176.117 -0.010 0.000 1.106 149 I CA -0.649 60.655 61.300 0.007 0.000 1.402 149 I CB -1.108 36.897 38.000 0.009 0.000 1.399 149 I HN 0.457 8.676 8.210 0.014 0.000 0.535 150 I N 8.115 128.673 120.570 -0.020 0.000 2.460 150 I HA 0.091 4.246 4.170 -0.026 0.000 0.298 150 I C -1.510 174.578 176.117 -0.049 0.000 0.989 150 I CA -1.147 60.135 61.300 -0.030 0.000 1.173 150 I CB 1.803 39.788 38.000 -0.026 0.000 1.338 150 I HN 0.708 8.906 8.210 -0.020 0.000 0.456 151 N N 3.694 122.352 118.700 -0.069 0.000 2.314 151 N HA 0.245 4.933 4.740 -0.086 0.000 0.294 151 N C -0.939 174.484 175.510 -0.146 0.000 1.029 151 N CA -0.373 52.612 53.050 -0.108 0.000 0.845 151 N CB 2.167 40.572 38.487 -0.137 0.000 1.321 151 N HN 0.193 8.536 8.380 -0.062 0.000 0.481 152 L N 0.169 121.312 121.223 -0.133 0.000 2.769 152 L HA 0.200 4.498 4.340 -0.071 0.000 0.240 152 L C -0.175 176.589 176.870 -0.176 0.000 1.163 152 L CA -0.381 54.390 54.840 -0.115 0.000 0.962 152 L CB 0.474 42.489 42.059 -0.073 0.000 1.258 152 L HN 0.366 8.530 8.230 -0.111 0.000 0.513 153 E N -0.176 119.886 120.200 -0.230 0.000 2.063 153 E HA 0.074 4.299 4.350 -0.209 0.000 0.265 153 E C -1.201 175.334 176.600 -0.110 0.000 0.919 153 E CA -1.034 55.277 56.400 -0.147 0.000 0.756 153 E CB -0.057 29.633 29.700 -0.017 0.000 1.120 153 E HN -0.234 7.901 8.360 -0.230 0.088 0.414 154 H N 5.957 125.109 119.070 0.137 0.000 2.724 154 H HA 0.269 4.953 4.556 0.213 0.000 0.278 154 H C 0.315 175.832 175.328 0.315 0.000 1.159 154 H CA -1.088 55.099 56.048 0.231 0.000 1.254 154 H CB 0.157 30.058 29.762 0.231 0.000 1.412 154 H HN 0.536 8.909 8.280 0.156 0.000 0.488 155 H N 4.869 124.037 119.070 0.164 0.000 2.421 155 H HA -0.217 4.455 4.556 0.192 0.000 0.298 155 H C 1.396 176.857 175.328 0.222 0.000 1.087 155 H CA 3.009 59.151 56.048 0.156 0.000 1.330 155 H CB 0.401 30.192 29.762 0.048 0.000 1.388 155 H HN 0.453 9.009 8.280 0.461 0.000 0.526 156 H N -5.114 114.032 119.070 0.126 0.000 2.533 156 H HA 0.040 4.560 4.556 -0.059 0.000 0.271 156 H C -0.106 175.021 175.328 -0.335 0.000 1.000 156 H CA 0.696 56.678 56.048 -0.109 0.000 1.149 156 H CB -0.545 29.101 29.762 -0.195 0.000 1.375 156 H HN 0.100 8.556 8.280 0.326 0.019 0.582 157 H N -2.708 116.536 119.070 0.289 0.000 3.124 157 H HA 0.180 4.823 4.556 0.146 0.000 0.250 157 H C -1.331 174.148 175.328 0.251 0.000 1.184 157 H CA 0.507 56.678 56.048 0.205 0.000 1.013 157 H CB 1.033 30.885 29.762 0.150 0.000 1.891 157 H HN -0.121 8.161 8.280 0.350 0.208 0.687 158 H N 0.803 120.004 119.070 0.218 0.000 2.562 158 H HA 0.088 4.725 4.556 0.134 0.000 0.230 158 H C -2.192 173.231 175.328 0.158 0.000 1.415 158 H CA 0.407 56.548 56.048 0.155 0.000 1.454 158 H CB 0.782 30.626 29.762 0.136 0.000 1.716 158 H HN -0.486 7.995 8.280 0.335 0.000 0.538 159 H N 0.000 119.016 119.070 -0.090 0.000 2.539 159 H HA 0.000 4.480 4.556 -0.127 0.000 0.296 159 H CA 0.000 55.995 56.048 -0.088 0.000 1.023 159 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 159 H HN 0.000 8.300 8.280 0.034 0.000 0.496