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 2k2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAATAREDGA TGEERGQRGC EHYDRGCLLK APCCDKLYTC RLCHDNNEDH DATA SEQUENCE QLDRFKVKEV QCINCEKIQH AQQTCEECST LFGEYYCDIC HLFDKDKKQY DATA SEQUENCE HCENCGICRI GPKEDFFHCL KCNLCLAMNL QGRHKCI 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.373 124.193 122.820 0.000 0.000 2.785 2 A HA 0.149 4.469 4.320 -0.000 0.000 0.294 2 A C -1.142 176.442 177.584 0.000 0.000 1.597 2 A CA 0.424 52.461 52.037 0.000 0.000 1.283 2 A CB -1.215 17.785 19.000 0.000 0.000 1.088 2 A HN 0.366 8.516 8.150 0.000 0.000 0.568 3 A N 2.178 124.998 122.820 0.000 0.000 2.504 3 A HA 0.144 4.464 4.320 0.000 0.000 0.263 3 A C -0.612 176.972 177.584 0.000 0.000 0.885 3 A CA 1.065 53.102 52.037 0.000 0.000 1.086 3 A CB 0.815 19.816 19.000 0.000 0.000 1.203 3 A HN -0.086 8.043 8.150 0.000 0.021 0.496 4 T N -2.790 111.764 114.554 0.000 0.000 3.328 4 T HA 0.140 4.490 4.350 0.000 0.000 0.305 4 T C 0.491 175.191 174.700 0.000 0.000 0.939 4 T CA 0.564 62.664 62.100 0.000 0.000 0.950 4 T CB -0.036 68.832 68.868 0.000 0.000 1.182 4 T HN -0.366 7.874 8.240 0.000 0.000 0.545 5 A N 2.410 125.230 122.820 0.000 0.000 1.832 5 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 5 A C 0.564 178.148 177.584 0.000 0.000 1.204 5 A CA 1.038 53.075 52.037 -0.000 0.000 0.606 5 A CB 0.339 19.339 19.000 0.000 0.000 0.849 5 A HN 0.153 8.303 8.150 0.000 0.000 0.445 6 R N -4.817 115.683 120.500 0.000 0.000 3.870 6 R HA -0.293 4.047 4.340 0.000 0.000 0.463 6 R C -0.371 175.929 176.300 0.000 0.000 0.790 6 R CA 1.191 57.291 56.100 0.000 0.000 1.576 6 R CB -2.027 28.273 30.300 0.000 0.000 2.233 6 R HN -0.080 8.315 8.270 0.000 -0.124 0.463 7 E N -0.375 119.825 120.200 0.000 0.000 2.368 7 E HA 0.099 4.449 4.350 0.000 0.000 0.188 7 E C -0.970 175.630 176.600 0.000 0.000 1.061 7 E CA -0.457 55.943 56.400 0.000 0.000 0.933 7 E CB -0.417 29.283 29.700 -0.000 0.000 1.091 7 E HN -0.079 8.156 8.360 0.000 0.125 0.458 8 D N 0.583 120.983 120.400 0.000 0.000 2.358 8 D HA 0.033 4.673 4.640 0.000 0.000 0.258 8 D C 0.365 176.665 176.300 0.000 0.000 1.223 8 D CA 0.740 54.740 54.000 0.000 0.000 0.886 8 D CB 0.089 40.889 40.800 0.000 0.000 1.120 8 D HN -0.347 7.908 8.370 0.000 0.115 0.482 9 G N 1.210 110.010 108.800 0.000 0.000 2.364 9 G HA2 -0.003 3.958 3.960 0.001 0.000 0.286 9 G HA3 -0.003 3.958 3.960 0.000 0.000 0.286 9 G C -2.332 172.568 174.900 0.000 0.000 1.241 9 G CA -0.058 45.042 45.100 0.000 0.000 0.887 9 G HN -0.121 8.169 8.290 0.000 0.000 0.484 10 A N -0.146 122.674 122.820 0.001 0.000 2.384 10 A HA 0.496 4.816 4.320 0.001 0.000 0.312 10 A C -0.648 176.936 177.584 0.001 0.000 1.113 10 A CA -0.181 51.857 52.037 0.001 0.000 0.779 10 A CB 1.579 20.579 19.000 0.001 0.000 1.307 10 A HN 0.027 8.177 8.150 0.001 0.000 0.436 11 T N -1.314 113.241 114.554 0.000 0.000 2.855 11 T HA 0.103 4.453 4.350 0.000 0.000 0.281 11 T C 0.191 174.891 174.700 0.001 0.000 1.007 11 T CA -0.428 61.672 62.100 0.000 0.000 1.009 11 T CB 0.942 69.809 68.868 -0.000 0.000 0.983 11 T HN -0.222 8.018 8.240 0.001 0.000 0.455 12 G N 2.049 110.849 108.800 0.001 0.000 3.936 12 G HA2 0.018 3.978 3.960 0.001 0.000 0.296 12 G HA3 0.018 3.978 3.960 0.001 0.000 0.296 12 G C -0.644 174.257 174.900 0.001 0.000 1.121 12 G CA -0.182 44.919 45.100 0.001 0.000 0.899 12 G HN 0.244 8.534 8.290 0.000 0.000 0.542 13 E N 1.068 121.268 120.200 0.000 0.000 1.858 13 E HA 0.004 4.354 4.350 0.000 0.000 0.267 13 E C -0.185 176.415 176.600 0.000 0.000 1.215 13 E CA -0.707 55.693 56.400 -0.000 0.000 0.952 13 E CB -1.418 28.281 29.700 -0.001 0.000 1.058 13 E HN -0.101 8.186 8.360 0.000 0.073 0.407 14 E N 1.467 121.667 120.200 0.001 0.000 2.373 14 E HA 0.048 4.399 4.350 0.002 0.000 0.267 14 E C -0.415 176.186 176.600 0.001 0.000 1.032 14 E CA -0.092 56.309 56.400 0.002 0.000 0.889 14 E CB 0.845 30.547 29.700 0.003 0.000 0.984 14 E HN 0.066 8.427 8.360 0.001 0.000 0.425 15 R N 3.845 124.346 120.500 0.002 0.000 2.643 15 R HA 0.051 4.391 4.340 0.001 0.000 0.269 15 R C -0.547 175.754 176.300 0.003 0.000 1.037 15 R CA -0.426 55.674 56.100 0.000 0.000 0.894 15 R CB 1.598 31.895 30.300 -0.004 0.000 1.238 15 R HN 0.351 8.623 8.270 0.002 0.000 0.459 16 G N 1.287 110.089 108.800 0.004 0.000 2.340 16 G HA2 -0.010 3.956 3.960 0.011 0.000 0.245 16 G HA3 -0.010 3.957 3.960 0.012 0.000 0.245 16 G C -0.149 174.755 174.900 0.007 0.000 1.294 16 G CA -0.296 44.809 45.100 0.009 0.000 0.896 16 G HN 0.095 8.387 8.290 0.003 0.000 0.522 17 Q N 2.027 121.834 119.800 0.011 0.000 1.994 17 Q HA -0.115 4.230 4.340 0.009 0.000 0.198 17 Q C -0.400 175.610 176.000 0.015 0.000 0.976 17 Q CA 1.359 57.170 55.803 0.012 0.000 0.828 17 Q CB 0.547 29.294 28.738 0.015 0.000 0.894 17 Q HN 0.276 8.553 8.270 0.013 0.000 0.432 18 R N -4.926 115.587 120.500 0.022 0.000 2.741 18 R HA -0.003 4.349 4.340 0.020 0.000 0.276 18 R C -0.742 175.582 176.300 0.040 0.000 1.028 18 R CA -0.638 55.479 56.100 0.029 0.000 0.865 18 R CB 1.101 31.424 30.300 0.038 0.000 1.268 18 R HN -0.635 7.648 8.270 0.023 0.000 0.475 19 G N 0.946 109.777 108.800 0.053 0.000 2.692 19 G HA2 -0.430 3.730 3.960 0.094 0.000 0.248 19 G HA3 -0.430 3.573 3.960 0.072 0.000 0.248 19 G C -1.893 173.056 174.900 0.082 0.000 1.340 19 G CA 0.046 45.191 45.100 0.076 0.000 0.896 19 G HN -0.204 8.113 8.290 0.046 0.000 0.570 20 C N -0.481 118.875 119.300 0.093 0.000 3.312 20 C HA 0.309 4.799 4.460 0.050 0.000 0.332 20 C C -0.958 174.033 174.990 0.002 0.000 1.340 20 C CA -1.422 57.642 59.018 0.077 0.000 1.265 20 C CB 2.594 30.436 27.740 0.171 0.000 1.563 20 C HN -0.030 8.260 8.230 0.100 0.000 0.471 21 E N 2.076 122.210 120.200 -0.110 0.000 2.160 21 E HA -0.312 3.951 4.350 -0.145 0.000 0.195 21 E C -0.022 176.390 176.600 -0.313 0.000 0.991 21 E CA 2.497 58.755 56.400 -0.237 0.000 0.810 21 E CB -0.446 29.046 29.700 -0.347 0.000 0.742 21 E HN 0.521 8.824 8.360 -0.096 0.000 0.466 22 H N -1.629 117.372 119.070 -0.114 0.000 2.384 22 H HA -0.053 4.301 4.556 -0.336 0.000 0.300 22 H C 0.277 175.253 175.328 -0.586 0.000 1.057 22 H CA 1.804 57.648 56.048 -0.340 0.000 1.370 22 H CB 1.172 30.766 29.762 -0.281 0.000 1.417 22 H HN -0.648 7.473 8.280 -0.201 0.038 0.527 23 Y N -3.493 116.874 120.300 0.111 0.000 2.354 23 Y HA 0.110 4.692 4.550 0.054 0.000 0.330 23 Y C -1.998 173.938 175.900 0.059 0.000 1.011 23 Y CA -1.306 56.836 58.100 0.069 0.000 1.099 23 Y CB 2.696 41.192 38.460 0.061 0.000 1.179 23 Y HN -0.187 8.193 8.280 0.168 0.000 0.442 24 D N 5.329 125.834 120.400 0.175 0.000 2.435 24 D HA 0.112 4.820 4.640 0.114 0.000 0.230 24 D C -1.329 175.070 176.300 0.165 0.000 1.215 24 D CA 0.698 54.778 54.000 0.134 0.000 0.947 24 D CB -0.368 40.489 40.800 0.095 0.000 1.048 24 D HN 0.383 8.845 8.370 0.153 0.000 0.512 25 R N 0.385 120.980 120.500 0.159 0.000 2.740 25 R HA 0.719 5.337 4.340 0.194 -0.161 0.273 25 R C -0.387 175.980 176.300 0.112 0.000 0.998 25 R CA -2.072 54.127 56.100 0.164 0.000 0.900 25 R CB 3.560 33.962 30.300 0.170 0.000 1.223 25 R HN -0.690 7.666 8.270 0.143 0.000 0.466 26 G N -1.014 107.872 108.800 0.144 0.000 3.496 26 G HA2 0.121 4.120 3.960 0.064 0.000 0.273 26 G HA3 0.121 4.208 3.960 0.211 0.000 0.273 26 G C -1.395 173.414 174.900 -0.151 0.000 1.279 26 G CA -0.331 44.828 45.100 0.098 0.000 1.041 26 G HN 0.146 8.460 8.290 0.233 0.115 0.539 27 C N -3.910 115.233 119.300 -0.262 0.000 3.173 27 C HA 0.829 5.091 4.460 -0.581 -0.151 0.310 27 C C -2.026 172.835 174.990 -0.215 0.000 1.306 27 C CA -3.377 55.338 59.018 -0.505 0.000 1.426 27 C CB 3.540 30.739 27.740 -0.903 0.000 1.800 27 C HN -0.701 7.366 8.230 -0.094 0.107 0.470 28 L N -0.689 120.416 121.223 -0.196 0.000 2.365 28 L HA 0.482 4.786 4.340 -0.061 0.000 0.273 28 L C -0.786 176.035 176.870 -0.083 0.000 1.000 28 L CA -1.885 52.896 54.840 -0.099 0.000 0.819 28 L CB 2.952 44.956 42.059 -0.093 0.000 1.284 28 L HN -0.128 8.028 8.230 -0.257 -0.080 0.418 29 L N 3.020 124.211 121.223 -0.054 0.000 2.530 29 L HA -0.106 4.203 4.340 -0.053 0.000 0.273 29 L C -0.285 176.575 176.870 -0.016 0.000 1.141 29 L CA 0.057 54.866 54.840 -0.053 0.000 0.905 29 L CB -0.750 41.252 42.059 -0.095 0.000 1.202 29 L HN 0.297 8.430 8.230 -0.043 0.072 0.473 30 K N 6.682 127.069 120.400 -0.022 0.000 2.315 30 K HA 0.204 4.768 4.320 0.005 -0.240 0.291 30 K C -0.994 175.603 176.600 -0.006 0.000 1.074 30 K CA -0.537 55.746 56.287 -0.006 0.000 0.936 30 K CB 0.617 33.108 32.500 -0.014 0.000 1.049 30 K HN -0.185 8.053 8.250 -0.020 0.000 0.471 31 A N 7.561 130.403 122.820 0.037 0.000 2.376 31 A HA 0.272 4.553 4.320 -0.064 0.000 0.298 31 A C -1.655 175.960 177.584 0.052 0.000 1.271 31 A CA -2.874 49.172 52.037 0.015 0.000 0.926 31 A CB 0.037 19.067 19.000 0.049 0.000 1.141 31 A HN 0.647 8.853 8.150 0.094 0.000 0.539 32 P HA -0.113 4.325 4.420 0.031 0.000 0.230 32 P C -0.414 176.912 177.300 0.043 0.000 1.158 32 P CA 0.870 63.986 63.100 0.027 0.000 0.769 32 P CB 0.256 31.962 31.700 0.010 0.000 0.807 33 C N -6.147 113.194 119.300 0.069 0.000 2.432 33 C HA -0.033 4.436 4.460 0.016 0.000 0.280 33 C C 0.806 175.849 174.990 0.089 0.000 1.353 33 C CA 0.335 59.398 59.018 0.076 0.000 1.766 33 C CB -1.277 26.562 27.740 0.165 0.000 1.924 33 C HN 0.023 8.228 8.230 0.066 0.065 0.509 34 C N -3.482 115.921 119.300 0.172 0.000 3.855 34 C HA 0.077 4.589 4.460 0.086 0.000 0.293 34 C C -1.084 173.980 174.990 0.123 0.000 2.137 34 C CA -1.368 57.745 59.018 0.158 0.000 1.620 34 C CB 0.776 28.683 27.740 0.279 0.000 3.244 34 C HN -0.355 7.953 8.230 0.184 0.033 0.501 35 D N -1.109 119.349 120.400 0.097 0.000 2.955 35 D HA -0.426 4.279 4.640 0.046 -0.037 0.226 35 D C -0.332 176.000 176.300 0.052 0.000 1.178 35 D CA 1.733 55.767 54.000 0.057 0.000 0.808 35 D CB -1.022 39.796 40.800 0.030 0.000 1.099 35 D HN 0.205 8.526 8.370 0.096 0.107 0.421 36 K N -3.067 117.399 120.400 0.110 0.000 2.090 36 K HA 0.119 4.425 4.320 -0.022 0.000 0.249 36 K C -2.038 174.560 176.600 -0.004 0.000 0.995 36 K CA -0.354 55.970 56.287 0.061 0.000 0.914 36 K CB 2.080 34.711 32.500 0.218 0.000 1.057 36 K HN -0.788 7.527 8.250 0.177 0.041 0.462 37 L N 0.620 121.688 121.223 -0.257 0.000 2.318 37 L HA 0.397 4.822 4.340 -0.096 -0.143 0.277 37 L C -0.700 175.894 176.870 -0.459 0.000 1.008 37 L CA -1.420 53.273 54.840 -0.244 0.000 0.846 37 L CB -0.986 40.954 42.059 -0.199 0.000 1.220 37 L HN 0.198 8.180 8.230 -0.414 0.000 0.423 38 Y N 3.175 123.481 120.300 0.010 0.000 2.457 38 Y HA 0.177 4.740 4.550 0.023 0.000 0.343 38 Y C 0.853 176.750 175.900 -0.006 0.000 0.994 38 Y CA -0.916 57.197 58.100 0.021 0.000 1.031 38 Y CB 3.637 42.136 38.460 0.065 0.000 1.246 38 Y HN 0.162 8.499 8.280 0.095 0.000 0.449 39 T N 2.668 117.319 114.554 0.163 0.000 2.803 39 T HA -0.269 4.100 4.350 0.032 0.000 0.269 39 T C -0.776 173.969 174.700 0.074 0.000 1.052 39 T CA 2.873 65.036 62.100 0.106 0.000 1.136 39 T CB 0.441 69.414 68.868 0.174 0.000 0.864 39 T HN 0.359 8.712 8.240 0.188 0.000 0.467 40 C N -4.140 115.241 119.300 0.136 0.000 2.889 40 C HA 0.332 4.798 4.460 0.010 0.000 0.307 40 C C 0.519 175.510 174.990 0.001 0.000 1.251 40 C CA -2.118 56.958 59.018 0.097 0.000 1.593 40 C CB 3.053 30.898 27.740 0.174 0.000 2.104 40 C HN -0.488 7.810 8.230 0.191 0.046 0.476 41 R N 2.071 122.534 120.500 -0.063 0.000 2.115 41 R HA -0.318 3.926 4.340 -0.159 0.000 0.226 41 R C 1.350 177.593 176.300 -0.096 0.000 1.100 41 R CA 3.180 59.210 56.100 -0.117 0.000 0.980 41 R CB -0.426 29.794 30.300 -0.133 0.000 0.875 41 R HN 0.507 8.748 8.270 -0.048 0.000 0.445 42 L N -6.712 114.442 121.223 -0.114 0.000 2.240 42 L HA 0.004 4.277 4.340 -0.110 0.000 0.211 42 L C 1.468 178.249 176.870 -0.148 0.000 1.106 42 L CA 2.656 57.411 54.840 -0.142 0.000 0.793 42 L CB -0.776 41.162 42.059 -0.201 0.000 0.927 42 L HN -0.176 7.986 8.230 -0.112 0.000 0.446 43 C N -1.517 117.709 119.300 -0.124 0.000 2.446 43 C HA -0.155 4.271 4.460 -0.057 0.000 0.279 43 C C 1.850 176.635 174.990 -0.341 0.000 1.366 43 C CA 2.592 61.563 59.018 -0.077 0.000 1.763 43 C CB -1.937 25.867 27.740 0.106 0.000 1.929 43 C HN -0.152 8.013 8.230 -0.108 0.000 0.509 44 H N 1.466 120.162 119.070 -0.624 0.000 2.299 44 H HA -0.279 2.756 4.556 -2.536 0.000 0.302 44 H C 1.580 176.504 175.328 -0.673 0.000 1.078 44 H CA 3.666 59.030 56.048 -1.140 0.000 1.323 44 H CB -0.149 29.231 29.762 -0.636 0.000 1.381 44 H HN -0.527 7.647 8.280 -0.177 0.000 0.498 45 D N -0.921 119.339 120.400 -0.235 0.000 2.182 45 D HA -0.351 4.170 4.640 -0.198 0.000 0.201 45 D C 0.888 177.044 176.300 -0.241 0.000 0.986 45 D CA 3.222 57.110 54.000 -0.186 0.000 0.847 45 D CB -0.138 40.615 40.800 -0.078 0.000 0.942 45 D HN -0.367 7.856 8.370 -0.118 0.076 0.467 46 N N -2.326 116.238 118.700 -0.226 0.000 2.120 46 N HA -0.181 4.490 4.740 -0.116 0.000 0.188 46 N C 1.137 176.544 175.510 -0.171 0.000 1.024 46 N CA 2.323 55.279 53.050 -0.156 0.000 0.852 46 N CB 0.360 38.785 38.487 -0.103 0.000 1.003 46 N HN -0.467 7.746 8.380 -0.235 0.027 0.424 47 N N -2.504 116.040 118.700 -0.259 0.000 2.395 47 N HA 0.035 4.711 4.740 -0.106 0.000 0.175 47 N C -0.037 175.333 175.510 -0.233 0.000 1.029 47 N CA 1.362 54.297 53.050 -0.192 0.000 0.897 47 N CB 1.231 39.647 38.487 -0.118 0.000 0.991 47 N HN -0.513 7.638 8.380 -0.381 0.000 0.441 48 E N -0.565 119.383 120.200 -0.420 0.000 2.222 48 E HA 0.121 4.316 4.350 -0.258 0.000 0.272 48 E C -0.298 176.136 176.600 -0.276 0.000 0.982 48 E CA -1.556 54.575 56.400 -0.448 0.000 0.842 48 E CB 1.148 30.210 29.700 -1.063 0.000 1.144 48 E HN -0.477 7.566 8.360 -0.528 0.000 0.397 49 D N -1.023 119.319 120.400 -0.096 0.000 2.277 49 D HA -0.184 4.435 4.640 -0.034 0.000 0.208 49 D C -0.567 175.755 176.300 0.037 0.000 0.962 49 D CA 1.612 55.613 54.000 0.001 0.000 0.865 49 D CB 0.212 41.054 40.800 0.070 0.000 0.939 49 D HN 0.290 8.656 8.370 -0.006 0.000 0.510 50 H N -4.052 115.009 119.070 -0.015 0.000 2.754 50 H HA 0.297 4.868 4.556 0.024 0.000 0.352 50 H C -1.748 173.652 175.328 0.119 0.000 1.213 50 H CA -1.665 54.408 56.048 0.041 0.000 1.244 50 H CB 1.919 31.715 29.762 0.057 0.000 1.843 50 H HN -0.653 7.431 8.280 -0.239 0.053 0.587 51 Q N -0.866 119.006 119.800 0.120 0.000 2.222 51 Q HA 0.286 4.823 4.340 0.042 -0.172 0.252 51 Q C -1.427 174.562 176.000 -0.018 0.000 0.926 51 Q CA -1.604 54.232 55.803 0.055 0.000 0.899 51 Q CB 1.536 30.290 28.738 0.026 0.000 1.250 51 Q HN 0.036 8.427 8.270 0.202 0.000 0.441 52 L N 1.963 123.030 121.223 -0.261 0.000 2.307 52 L HA 0.252 4.335 4.340 -0.429 0.000 0.282 52 L C -1.600 175.147 176.870 -0.204 0.000 1.051 52 L CA -0.623 53.937 54.840 -0.467 0.000 0.804 52 L CB 1.919 43.486 42.059 -0.821 0.000 1.197 52 L HN 0.234 8.386 8.230 -0.129 0.000 0.431 53 D N 1.506 121.817 120.400 -0.148 0.000 2.481 53 D HA 0.297 4.896 4.640 -0.069 0.000 0.244 53 D C -0.494 175.732 176.300 -0.123 0.000 1.057 53 D CA -2.027 51.931 54.000 -0.071 0.000 0.848 53 D CB 3.270 44.088 40.800 0.031 0.000 1.388 53 D HN 0.189 8.465 8.370 -0.158 0.000 0.475 54 R N 1.901 122.302 120.500 -0.165 0.000 2.323 54 R HA -0.129 4.034 4.340 -0.295 0.000 0.198 54 R C -0.364 175.684 176.300 -0.420 0.000 0.988 54 R CA 1.623 57.532 56.100 -0.319 0.000 1.041 54 R CB -0.736 29.343 30.300 -0.369 0.000 0.926 54 R HN 0.449 8.653 8.270 -0.110 0.000 0.476 55 F N -3.484 116.437 119.950 -0.048 0.000 2.694 55 F HA 0.170 4.786 4.527 0.149 0.000 0.292 55 F C 0.373 176.106 175.800 -0.111 0.000 1.121 55 F CA 0.765 58.766 58.000 0.002 0.000 1.352 55 F CB 1.071 40.088 39.000 0.029 0.000 1.107 55 F HN -0.663 7.831 8.300 0.079 -0.147 0.597 56 K N -1.794 118.605 120.400 -0.001 0.000 2.167 56 K HA -0.082 4.241 4.320 0.005 0.000 0.203 56 K C 0.475 176.980 176.600 -0.159 0.000 1.052 56 K CA 0.372 56.630 56.287 -0.049 0.000 0.956 56 K CB 0.339 32.819 32.500 -0.034 0.000 0.735 56 K HN -0.438 7.695 8.250 -0.000 0.117 0.451 57 V N -4.047 115.678 119.914 -0.315 0.000 2.740 57 V HA -0.240 3.763 4.120 -0.195 0.000 0.303 57 V C -0.959 174.849 176.094 -0.477 0.000 1.054 57 V CA 0.398 62.484 62.300 -0.358 0.000 1.106 57 V CB 0.367 31.978 31.823 -0.354 0.000 0.957 57 V HN -0.769 7.224 8.190 -0.329 0.000 0.486 58 K N 4.304 124.617 120.400 -0.145 0.000 2.485 58 K HA 0.357 4.766 4.320 0.149 0.000 0.200 58 K C -0.319 176.389 176.600 0.179 0.000 1.352 58 K CA -0.358 55.969 56.287 0.067 0.000 0.953 58 K CB 3.275 35.836 32.500 0.102 0.000 1.387 58 K HN 0.034 8.231 8.250 -0.088 0.000 0.512 59 E N -2.757 117.504 120.200 0.101 0.000 2.243 59 E HA 0.208 4.773 4.350 0.161 -0.118 0.260 59 E C -1.651 174.998 176.600 0.081 0.000 0.985 59 E CA -0.848 55.609 56.400 0.096 0.000 0.858 59 E CB 3.309 33.009 29.700 0.000 0.000 1.210 59 E HN -0.502 7.881 8.360 0.039 0.000 0.411 60 V N -6.223 113.737 119.914 0.076 0.000 3.188 60 V HA 0.882 5.219 4.120 -0.009 -0.223 0.305 60 V C -2.276 173.795 176.094 -0.039 0.000 1.232 60 V CA -2.882 59.434 62.300 0.026 0.000 1.043 60 V CB 4.078 35.960 31.823 0.099 0.000 1.068 60 V HN 0.585 8.816 8.190 0.068 0.000 0.439 61 Q N -1.124 118.604 119.800 -0.119 0.000 2.306 61 Q HA 0.695 5.144 4.340 -0.062 -0.147 0.269 61 Q C -1.416 174.421 176.000 -0.271 0.000 1.053 61 Q CA -2.963 52.764 55.803 -0.125 0.000 0.879 61 Q CB 2.855 31.535 28.738 -0.096 0.000 1.344 61 Q HN 0.048 8.237 8.270 -0.136 0.000 0.464 62 C N 1.938 121.155 119.300 -0.137 0.000 2.251 62 C HA 0.579 4.966 4.460 -0.406 -0.171 0.323 62 C C 1.009 175.969 174.990 -0.049 0.000 1.241 62 C CA -2.666 56.292 59.018 -0.101 0.000 1.601 62 C CB -0.200 27.673 27.740 0.222 0.000 2.251 62 C HN -0.048 8.157 8.230 -0.043 0.000 0.488 63 I N 6.375 126.901 120.570 -0.074 0.000 2.454 63 I HA -0.363 3.817 4.170 -0.048 -0.039 0.254 63 I C 0.779 176.898 176.117 0.005 0.000 1.156 63 I CA 2.761 64.040 61.300 -0.035 0.000 1.433 63 I CB -0.339 37.643 38.000 -0.030 0.000 1.082 63 I HN -0.037 7.984 8.210 -0.128 0.112 0.432 64 N N 0.024 118.747 118.700 0.038 0.000 3.303 64 N HA -0.122 4.638 4.740 0.033 0.000 0.304 64 N C -1.040 174.498 175.510 0.047 0.000 1.302 64 N CA 0.247 53.326 53.050 0.048 0.000 1.213 64 N CB -1.659 36.871 38.487 0.072 0.000 1.481 64 N HN -0.024 8.359 8.380 0.056 0.030 0.546 65 C N -3.311 116.004 119.300 0.026 0.000 6.253 65 C HA -0.049 4.419 4.460 0.013 0.000 0.207 65 C C -0.605 174.389 174.990 0.007 0.000 1.082 65 C CA -0.003 59.026 59.018 0.019 0.000 0.939 65 C CB -0.483 27.273 27.740 0.026 0.000 2.294 65 C HN -0.274 7.873 8.230 0.016 0.093 0.705 66 E N -2.834 117.367 120.200 0.002 0.000 3.898 66 E HA -0.375 4.046 4.350 -0.030 -0.089 0.328 66 E C -0.950 175.642 176.600 -0.013 0.000 0.770 66 E CA 0.829 57.219 56.400 -0.017 0.000 1.267 66 E CB -1.527 28.159 29.700 -0.023 0.000 1.646 66 E HN 0.447 8.813 8.360 0.010 0.000 0.420 67 K N 0.484 120.889 120.400 0.007 0.000 2.447 67 K HA -0.102 4.217 4.320 -0.001 0.000 0.281 67 K C -0.884 175.718 176.600 0.003 0.000 1.031 67 K CA 0.557 56.850 56.287 0.010 0.000 1.019 67 K CB 0.481 33.000 32.500 0.031 0.000 0.918 67 K HN -0.692 7.517 8.250 0.020 0.053 0.476 68 I N 4.579 125.137 120.570 -0.019 0.000 2.441 68 I HA 0.001 4.147 4.170 -0.040 0.000 0.287 68 I C 0.093 176.176 176.117 -0.057 0.000 1.049 68 I CA -0.982 60.293 61.300 -0.042 0.000 1.381 68 I CB -1.067 36.898 38.000 -0.057 0.000 1.409 68 I HN 0.152 8.349 8.210 -0.021 0.000 0.523 69 Q N 5.061 124.822 119.800 -0.066 0.000 2.648 69 Q HA 0.401 4.629 4.340 -0.188 0.000 0.300 69 Q C -1.907 174.011 176.000 -0.136 0.000 0.954 69 Q CA -2.548 53.199 55.803 -0.095 0.000 0.757 69 Q CB 2.718 31.486 28.738 0.050 0.000 1.482 69 Q HN 0.530 8.772 8.270 -0.046 0.000 0.437 70 H N -0.448 118.674 119.070 0.087 0.000 2.603 70 H HA -0.059 4.563 4.556 0.110 0.000 0.370 70 H C 0.192 175.619 175.328 0.166 0.000 1.225 70 H CA 0.730 56.844 56.048 0.110 0.000 1.410 70 H CB 1.043 30.855 29.762 0.083 0.000 1.495 70 H HN 0.270 8.506 8.280 -0.074 0.000 0.602 71 A N 0.890 123.931 122.820 0.368 0.000 2.535 71 A HA -0.145 4.515 4.320 0.566 0.000 0.290 71 A C -1.226 176.536 177.584 0.297 0.000 1.270 71 A CA 1.251 53.584 52.037 0.494 0.000 0.937 71 A CB -1.105 18.262 19.000 0.611 0.000 1.096 71 A HN 0.137 8.516 8.150 0.382 0.000 0.534 72 Q N 3.362 123.171 119.800 0.015 0.000 2.495 72 Q HA 0.146 4.285 4.340 -0.334 0.000 0.287 72 Q C -1.010 174.526 176.000 -0.773 0.000 1.078 72 Q CA -1.459 54.148 55.803 -0.328 0.000 0.793 72 Q CB 2.913 31.563 28.738 -0.148 0.000 1.459 72 Q HN -0.373 8.006 8.270 0.182 0.000 0.422 73 Q N -0.875 118.434 119.800 -0.818 0.000 2.245 73 Q HA -0.107 3.706 4.340 -0.878 0.000 0.201 73 Q C -0.926 174.516 176.000 -0.931 0.000 0.955 73 Q CA 2.115 57.437 55.803 -0.803 0.000 0.870 73 Q CB 0.537 28.855 28.738 -0.700 0.000 0.945 73 Q HN 0.518 8.394 8.270 -0.657 0.000 0.461 74 T N -1.375 112.624 114.554 -0.924 0.000 2.893 74 T HA 0.403 4.188 4.350 -1.304 -0.217 0.293 74 T C -1.076 173.143 174.700 -0.802 0.000 1.027 74 T CA -1.247 60.276 62.100 -0.962 0.000 0.988 74 T CB 2.325 70.894 68.868 -0.499 0.000 1.043 74 T HN -0.543 7.283 8.240 -0.691 0.000 0.461 75 C N 8.692 127.573 119.300 -0.698 0.000 2.663 75 C HA -0.012 4.653 4.460 -0.026 -0.220 0.379 75 C C 1.376 176.286 174.990 -0.134 0.000 1.255 75 C CA -0.831 58.093 59.018 -0.155 0.000 1.503 75 C CB -1.152 26.637 27.740 0.081 0.000 2.187 75 C HN 0.461 8.133 8.230 -0.930 0.000 0.580 76 E N 8.245 128.378 120.200 -0.111 0.000 2.219 76 E HA -0.396 3.889 4.350 -0.109 0.000 0.198 76 E C 0.452 177.023 176.600 -0.049 0.000 0.998 76 E CA 2.669 59.019 56.400 -0.084 0.000 0.818 76 E CB -0.753 28.910 29.700 -0.061 0.000 0.741 76 E HN 0.377 8.673 8.360 -0.106 0.000 0.477 77 E N 0.135 120.320 120.200 -0.024 0.000 2.006 77 E HA -0.151 4.193 4.350 -0.011 0.000 0.192 77 E C 0.377 176.970 176.600 -0.011 0.000 0.993 77 E CA 1.184 57.578 56.400 -0.009 0.000 0.808 77 E CB 0.391 30.096 29.700 0.009 0.000 0.764 77 E HN 0.350 8.661 8.360 -0.016 0.039 0.449 78 C N -3.493 115.805 119.300 -0.004 0.000 2.863 78 C HA 0.495 4.951 4.460 -0.007 0.000 0.284 78 C C -0.038 174.943 174.990 -0.015 0.000 1.426 78 C CA -2.065 56.952 59.018 -0.002 0.000 1.782 78 C CB 1.173 28.923 27.740 0.016 0.000 2.554 78 C HN -0.547 7.686 8.230 0.005 0.000 0.566 79 S N -0.309 115.363 115.700 -0.047 0.000 3.561 79 S HA -0.415 4.042 4.470 -0.113 -0.056 0.318 79 S C -1.013 173.539 174.600 -0.081 0.000 1.181 79 S CA 1.694 59.848 58.200 -0.077 0.000 0.916 79 S CB -1.892 61.275 63.200 -0.055 0.000 0.966 79 S HN 0.488 8.766 8.310 -0.054 0.000 0.550 80 T N 3.053 117.570 114.554 -0.062 0.000 2.750 80 T HA -0.133 4.232 4.350 0.025 0.000 0.286 80 T C -0.947 173.661 174.700 -0.153 0.000 0.911 80 T CA 0.780 62.880 62.100 0.001 0.000 1.130 80 T CB -0.067 68.917 68.868 0.194 0.000 0.873 80 T HN -0.597 7.582 8.240 -0.045 0.034 0.536 81 L N 8.649 129.820 121.223 -0.086 0.000 2.456 81 L HA -0.143 4.022 4.340 -0.292 0.000 0.277 81 L C -0.532 176.394 176.870 0.094 0.000 1.124 81 L CA 0.438 55.211 54.840 -0.111 0.000 0.880 81 L CB -0.098 41.935 42.059 -0.043 0.000 1.192 81 L HN 0.333 8.545 8.230 -0.031 0.000 0.463 82 F N 5.855 125.809 119.950 0.006 0.000 2.325 82 F HA -0.051 4.570 4.527 0.065 -0.055 0.299 82 F C 0.190 176.065 175.800 0.124 0.000 1.090 82 F CA -0.081 57.958 58.000 0.066 0.000 1.392 82 F CB 0.179 39.222 39.000 0.073 0.000 1.053 82 F HN 0.480 8.607 8.300 -0.289 0.000 0.521 83 G N -4.831 104.140 108.800 0.285 0.000 2.495 83 G HA2 0.059 4.154 3.960 0.225 0.000 0.294 83 G HA3 0.059 4.337 3.960 0.320 -0.125 0.294 83 G C -2.399 172.630 174.900 0.215 0.000 1.397 83 G CA -0.115 45.141 45.100 0.260 0.000 0.790 83 G HN -0.917 7.464 8.290 0.195 0.026 0.486 84 E N -1.399 118.935 120.200 0.225 0.000 2.060 84 E HA -0.167 4.280 4.350 0.162 0.000 0.189 84 E C 0.071 176.838 176.600 0.278 0.000 0.974 84 E CA 1.603 58.128 56.400 0.209 0.000 0.808 84 E CB 0.785 30.594 29.700 0.183 0.000 0.768 84 E HN -0.201 8.217 8.360 0.230 0.080 0.453 85 Y N -0.250 120.162 120.300 0.186 0.000 2.310 85 Y HA -0.016 4.585 4.550 0.084 0.000 0.326 85 Y C -2.091 173.982 175.900 0.289 0.000 1.151 85 Y CA 0.068 58.260 58.100 0.153 0.000 1.195 85 Y CB 2.071 40.587 38.460 0.095 0.000 1.210 85 Y HN -0.409 8.107 8.280 0.393 0.000 0.483 86 Y N -0.245 120.089 120.300 0.057 0.000 2.545 86 Y HA 0.684 5.751 4.550 0.650 -0.126 0.348 86 Y C -1.735 174.258 175.900 0.155 0.000 1.002 86 Y CA -3.534 54.737 58.100 0.287 0.000 1.039 86 Y CB 2.141 40.666 38.460 0.108 0.000 1.271 86 Y HN -0.296 7.570 8.280 -0.691 0.000 0.467 87 C N 2.849 122.394 119.300 0.408 0.000 3.097 87 C HA 0.135 4.613 4.460 0.030 0.000 0.422 87 C C -1.465 173.543 174.990 0.030 0.000 0.999 87 C CA -0.108 58.978 59.018 0.114 0.000 1.235 87 C CB 1.497 29.283 27.740 0.077 0.000 1.615 87 C HN 0.502 9.174 8.230 0.737 0.000 0.553 88 D N 6.457 126.866 120.400 0.015 0.000 2.137 88 D HA -0.128 4.439 4.640 -0.121 0.000 0.202 88 D C 0.382 176.367 176.300 -0.525 0.000 0.970 88 D CA 2.562 56.463 54.000 -0.165 0.000 0.837 88 D CB 0.539 41.322 40.800 -0.028 0.000 0.981 88 D HN 0.452 8.840 8.370 0.030 0.000 0.475 89 I N -2.536 117.887 120.570 -0.245 0.000 2.226 89 I HA -0.479 3.672 4.170 -0.032 0.000 0.245 89 I C 1.285 177.285 176.117 -0.195 0.000 1.100 89 I CA 2.885 64.126 61.300 -0.098 0.000 1.374 89 I CB 0.159 38.201 38.000 0.069 0.000 1.057 89 I HN 0.006 8.122 8.210 -0.157 0.000 0.413 90 C N -3.795 115.365 119.300 -0.233 0.000 2.514 90 C HA -0.081 4.061 4.460 -0.530 0.000 0.271 90 C C -0.309 174.490 174.990 -0.319 0.000 1.399 90 C CA -0.118 58.710 59.018 -0.318 0.000 1.765 90 C CB -1.195 26.459 27.740 -0.143 0.000 1.893 90 C HN -0.126 8.000 8.230 -0.173 0.000 0.531 91 H N -4.566 114.277 119.070 -0.378 0.000 2.756 91 H HA -0.391 3.850 4.556 -0.603 -0.047 0.315 91 H C -2.027 172.880 175.328 -0.701 0.000 1.210 91 H CA 0.719 56.453 56.048 -0.522 0.000 1.150 91 H CB -2.913 26.631 29.762 -0.364 0.000 1.463 91 H HN -0.243 7.559 8.280 -0.512 0.171 0.427 92 L N -6.372 114.463 121.223 -0.647 0.000 2.349 92 L HA 0.590 4.584 4.340 -0.576 0.000 0.278 92 L C -2.531 174.085 176.870 -0.424 0.000 0.996 92 L CA -1.059 53.472 54.840 -0.514 0.000 0.825 92 L CB 1.690 43.587 42.059 -0.269 0.000 1.243 92 L HN -0.745 7.153 8.230 -0.553 0.000 0.412 93 F N 2.128 122.123 119.950 0.074 0.000 2.577 93 F HA 0.768 5.624 4.527 0.247 -0.181 0.344 93 F C -1.036 174.868 175.800 0.173 0.000 1.145 93 F CA -2.441 55.671 58.000 0.187 0.000 0.996 93 F CB 1.796 40.948 39.000 0.252 0.000 1.248 93 F HN 0.237 8.379 8.300 -0.264 0.000 0.447 94 D N -1.160 119.454 120.400 0.357 0.000 2.713 94 D HA 0.326 5.221 4.640 0.272 -0.092 0.306 94 D C -1.020 175.437 176.300 0.262 0.000 1.299 94 D CA -0.990 53.177 54.000 0.278 0.000 0.823 94 D CB 2.824 43.784 40.800 0.267 0.000 1.353 94 D HN 0.172 8.789 8.370 0.411 0.000 0.447 95 K N -1.976 118.546 120.400 0.202 0.000 2.485 95 K HA -0.236 4.194 4.320 0.182 0.000 0.277 95 K C -0.623 176.073 176.600 0.160 0.000 0.990 95 K CA 0.922 57.310 56.287 0.169 0.000 0.994 95 K CB 0.377 32.951 32.500 0.123 0.000 0.906 95 K HN -0.304 8.059 8.250 0.190 0.000 0.488 96 D N 3.121 123.630 120.400 0.182 0.000 2.336 96 D HA -0.038 4.668 4.640 0.111 0.000 0.249 96 D C -0.313 176.047 176.300 0.100 0.000 1.213 96 D CA 0.552 54.652 54.000 0.167 0.000 0.870 96 D CB 0.107 41.063 40.800 0.261 0.000 1.076 96 D HN -0.181 8.461 8.370 0.186 -0.160 0.483 97 K N 7.597 128.027 120.400 0.049 0.000 3.082 97 K HA 0.234 4.590 4.320 0.061 0.000 0.203 97 K C -1.568 175.061 176.600 0.047 0.000 1.177 97 K CA -1.266 55.048 56.287 0.046 0.000 1.041 97 K CB -0.341 32.176 32.500 0.029 0.000 1.312 97 K HN 0.139 8.392 8.250 0.005 0.000 0.526 98 K N -6.537 113.908 120.400 0.074 0.000 3.341 98 K HA -0.390 3.997 4.320 0.112 0.000 0.305 98 K C 0.064 176.739 176.600 0.125 0.000 1.270 98 K CA 1.045 57.393 56.287 0.102 0.000 0.897 98 K CB -2.521 30.043 32.500 0.107 0.000 1.264 98 K HN 0.329 8.567 8.250 0.086 0.064 0.468 99 Q N -2.495 117.321 119.800 0.026 0.000 2.368 99 Q HA 0.131 4.679 4.340 0.038 -0.186 0.237 99 Q C -0.911 175.121 176.000 0.054 0.000 0.987 99 Q CA -0.521 55.241 55.803 -0.069 0.000 0.896 99 Q CB 1.337 29.855 28.738 -0.367 0.000 1.241 99 Q HN -0.699 7.610 8.270 -0.016 -0.049 0.485 100 Y N -4.321 115.911 120.300 -0.115 0.000 2.479 100 Y HA 0.298 4.968 4.550 0.199 0.000 0.338 100 Y C -1.972 173.968 175.900 0.067 0.000 1.055 100 Y CA -1.910 56.224 58.100 0.058 0.000 1.023 100 Y CB 2.006 40.507 38.460 0.069 0.000 1.287 100 Y HN -0.168 7.960 8.280 -0.253 0.000 0.447 101 H N 5.145 124.302 119.070 0.145 0.000 3.067 101 H HA 0.154 4.746 4.556 -0.091 -0.091 0.265 101 H C -0.369 174.990 175.328 0.053 0.000 1.234 101 H CA -0.190 55.882 56.048 0.040 0.000 1.452 101 H CB -0.552 29.278 29.762 0.114 0.000 1.527 101 H HN -0.040 8.533 8.280 0.489 0.000 0.486 102 C N 8.658 127.771 119.300 -0.311 0.000 2.632 102 C HA 0.070 4.572 4.460 0.069 0.000 0.415 102 C C 0.973 175.788 174.990 -0.292 0.000 1.332 102 C CA -0.462 58.462 59.018 -0.158 0.000 1.874 102 C CB 1.282 28.942 27.740 -0.135 0.000 2.596 102 C HN 0.219 8.156 8.230 -0.489 0.000 0.590 103 E N 7.263 127.387 120.200 -0.128 0.000 2.072 103 E HA -0.337 4.005 4.350 -0.015 0.000 0.190 103 E C 1.827 178.358 176.600 -0.114 0.000 0.982 103 E CA 2.885 59.242 56.400 -0.071 0.000 0.803 103 E CB 0.150 29.846 29.700 -0.006 0.000 0.755 103 E HN 0.467 8.788 8.360 -0.065 0.000 0.453 104 N N -1.934 116.643 118.700 -0.206 0.000 2.250 104 N HA -0.105 4.578 4.740 -0.095 0.000 0.181 104 N C 1.586 177.040 175.510 -0.093 0.000 1.017 104 N CA 1.670 54.613 53.050 -0.178 0.000 0.866 104 N CB 0.427 38.712 38.487 -0.337 0.000 0.985 104 N HN 0.061 8.267 8.380 -0.290 0.000 0.429 105 C N -3.194 116.039 119.300 -0.111 0.000 2.448 105 C HA -0.096 4.367 4.460 0.005 0.000 0.280 105 C C 0.284 175.218 174.990 -0.093 0.000 1.398 105 C CA 0.286 59.270 59.018 -0.056 0.000 1.774 105 C CB -0.696 27.007 27.740 -0.063 0.000 1.888 105 C HN -0.569 7.544 8.230 -0.195 0.000 0.519 106 G N -1.022 107.680 108.800 -0.164 0.000 2.162 106 G HA2 -0.323 3.680 3.960 -0.078 0.000 0.260 106 G HA3 -0.323 3.644 3.960 0.012 0.000 0.260 106 G C -1.102 173.720 174.900 -0.129 0.000 0.976 106 G CA 0.614 45.655 45.100 -0.097 0.000 0.655 106 G HN 0.031 8.084 8.290 -0.218 0.106 0.533 107 I N -10.112 110.240 120.570 -0.363 0.000 3.191 107 I HA 0.752 4.917 4.170 -0.008 0.000 0.313 107 I C -1.992 173.899 176.117 -0.376 0.000 1.193 107 I CA -2.936 58.226 61.300 -0.231 0.000 0.968 107 I CB 3.162 41.101 38.000 -0.103 0.000 1.262 107 I HN -0.892 7.014 8.210 -0.417 0.053 0.456 108 C N -2.320 116.903 119.300 -0.128 0.000 2.614 108 C HA 0.750 5.119 4.460 -0.405 -0.152 0.320 108 C C -0.795 174.047 174.990 -0.247 0.000 1.200 108 C CA -2.535 56.347 59.018 -0.227 0.000 1.700 108 C CB 2.846 30.535 27.740 -0.085 0.000 2.275 108 C HN 0.134 8.367 8.230 0.004 0.000 0.492 109 R N 0.780 121.076 120.500 -0.340 0.000 2.663 109 R HA 0.151 4.388 4.340 -0.172 0.000 0.267 109 R C -2.071 174.054 176.300 -0.292 0.000 1.038 109 R CA -1.331 54.613 56.100 -0.260 0.000 0.886 109 R CB 3.397 33.554 30.300 -0.239 0.000 1.249 109 R HN 0.463 8.459 8.270 -0.457 0.000 0.463 110 I N 2.689 123.140 120.570 -0.197 0.000 2.948 110 I HA -0.202 3.881 4.170 -0.145 0.000 0.284 110 I C 0.011 176.017 176.117 -0.185 0.000 1.181 110 I CA 0.746 61.955 61.300 -0.153 0.000 1.372 110 I CB -1.799 36.144 38.000 -0.096 0.000 1.443 110 I HN 0.255 8.380 8.210 -0.142 0.000 0.554 111 G N 7.922 116.637 108.800 -0.141 0.000 2.182 111 G HA2 0.215 4.001 3.960 -0.290 0.000 0.293 111 G HA3 0.215 3.914 3.960 -0.435 0.000 0.293 111 G C -2.758 172.268 174.900 0.211 0.000 1.409 111 G CA -1.024 43.959 45.100 -0.194 0.000 1.153 111 G HN -0.027 8.221 8.290 -0.070 0.000 0.586 112 P HA 0.148 4.870 4.420 0.208 -0.178 0.265 112 P C 0.540 178.037 177.300 0.328 0.000 1.222 112 P CA -0.779 62.496 63.100 0.291 0.000 0.767 112 P CB 0.265 32.102 31.700 0.228 0.000 0.801 113 K N 4.512 124.982 120.400 0.117 0.000 2.280 113 K HA -0.340 4.021 4.320 -0.192 -0.156 0.202 113 K C 0.329 176.930 176.600 0.003 0.000 1.047 113 K CA 2.192 58.400 56.287 -0.131 0.000 0.942 113 K CB -0.983 31.276 32.500 -0.401 0.000 0.739 113 K HN -0.256 8.059 8.250 0.109 0.000 0.457 114 E N -2.925 117.302 120.200 0.045 0.000 2.204 114 E HA -0.159 4.202 4.350 0.018 0.000 0.195 114 E C -0.176 176.448 176.600 0.039 0.000 0.990 114 E CA 1.772 58.194 56.400 0.036 0.000 0.821 114 E CB -0.977 28.744 29.700 0.035 0.000 0.750 114 E HN 0.063 8.431 8.360 0.059 0.027 0.477 115 D N -1.974 118.464 120.400 0.062 0.000 2.388 115 D HA 0.079 4.678 4.640 -0.067 0.000 0.208 115 D C -1.543 174.656 176.300 -0.168 0.000 1.035 115 D CA 1.935 55.895 54.000 -0.068 0.000 0.875 115 D CB 1.743 42.466 40.800 -0.130 0.000 0.984 115 D HN -0.402 7.906 8.370 0.134 0.142 0.508 116 F N -1.745 118.271 119.950 0.110 0.000 2.482 116 F HA 0.821 5.648 4.527 0.095 -0.242 0.331 116 F C -1.126 174.743 175.800 0.115 0.000 1.115 116 F CA -1.146 56.926 58.000 0.119 0.000 0.955 116 F CB 2.976 42.101 39.000 0.207 0.000 1.136 116 F HN -0.444 7.904 8.300 0.272 0.115 0.452 117 F N 0.479 120.550 119.950 0.201 0.000 2.611 117 F HA 0.439 5.011 4.527 0.075 0.000 0.324 117 F C -2.386 173.553 175.800 0.232 0.000 1.061 117 F CA -2.457 55.626 58.000 0.138 0.000 0.954 117 F CB 2.359 41.395 39.000 0.061 0.000 1.301 117 F HN 0.601 8.875 8.300 -0.043 0.000 0.482 118 H N 2.495 121.672 119.070 0.178 0.000 2.652 118 H HA 0.254 4.945 4.556 -0.016 -0.145 0.298 118 H C -0.489 174.949 175.328 0.184 0.000 1.076 118 H CA 0.174 56.279 56.048 0.095 0.000 1.360 118 H CB 0.442 30.288 29.762 0.141 0.000 1.421 118 H HN 0.128 8.673 8.280 0.442 0.000 0.464 119 C N 9.308 128.405 119.300 -0.339 0.000 2.624 119 C HA 0.010 4.665 4.460 0.325 0.000 0.397 119 C C -1.156 173.765 174.990 -0.117 0.000 1.331 119 C CA -0.031 58.970 59.018 -0.029 0.000 1.716 119 C CB -0.775 26.971 27.740 0.010 0.000 2.452 119 C HN 0.145 8.037 8.230 -0.562 0.000 0.586 120 L N 6.726 128.017 121.223 0.112 0.000 2.410 120 L HA -0.011 4.478 4.340 0.248 0.000 0.273 120 L C 0.148 177.077 176.870 0.099 0.000 1.152 120 L CA 1.325 56.259 54.840 0.157 0.000 0.855 120 L CB 0.532 42.691 42.059 0.167 0.000 1.129 120 L HN 0.270 8.610 8.230 0.183 0.000 0.463 121 K N 4.453 124.916 120.400 0.104 0.000 4.326 121 K HA -0.396 3.970 4.320 0.076 0.000 0.299 121 K C -1.514 175.105 176.600 0.032 0.000 1.005 121 K CA 0.807 57.135 56.287 0.069 0.000 0.935 121 K CB -1.720 30.816 32.500 0.059 0.000 1.551 121 K HN 0.348 8.692 8.250 0.156 0.000 0.438 122 C N -0.145 119.159 119.300 0.007 0.000 5.548 122 C HA 0.006 4.429 4.460 -0.062 0.000 0.387 122 C C -1.026 173.920 174.990 -0.074 0.000 0.849 122 C CA 0.683 59.660 59.018 -0.068 0.000 2.407 122 C CB 0.884 28.554 27.740 -0.116 0.000 2.506 122 C HN 0.416 8.674 8.230 0.048 0.000 0.368 123 N N -1.596 117.093 118.700 -0.018 0.000 2.782 123 N HA -0.421 4.762 4.740 0.383 -0.213 0.251 123 N C -1.869 173.671 175.510 0.050 0.000 1.101 123 N CA 1.621 54.745 53.050 0.122 0.000 0.764 123 N CB -2.258 36.274 38.487 0.075 0.000 1.122 123 N HN 0.133 8.511 8.380 -0.005 0.000 0.561 124 L N -5.213 115.898 121.223 -0.187 0.000 2.333 124 L HA 0.397 4.699 4.340 -0.063 0.000 0.263 124 L C -1.654 175.068 176.870 -0.247 0.000 1.014 124 L CA -1.481 53.259 54.840 -0.167 0.000 0.820 124 L CB 4.056 45.999 42.059 -0.195 0.000 1.352 124 L HN -0.674 7.292 8.230 -0.385 0.033 0.421 125 C N 1.340 120.588 119.300 -0.087 0.000 2.316 125 C HA 0.749 5.285 4.460 -0.165 -0.174 0.324 125 C C -0.872 174.142 174.990 0.039 0.000 1.226 125 C CA -1.104 57.897 59.018 -0.029 0.000 1.450 125 C CB -0.191 27.631 27.740 0.137 0.000 2.123 125 C HN 0.289 8.488 8.230 -0.051 0.000 0.454 126 L N 3.142 124.229 121.223 -0.227 0.000 2.260 126 L HA 0.586 4.981 4.340 0.092 0.000 0.265 126 L C -1.237 175.454 176.870 -0.298 0.000 1.015 126 L CA -2.324 52.417 54.840 -0.165 0.000 0.826 126 L CB 2.798 44.749 42.059 -0.181 0.000 1.373 126 L HN 0.585 8.431 8.230 -0.640 0.000 0.450 127 A N -1.791 120.879 122.820 -0.250 0.000 2.304 127 A HA 0.611 4.822 4.320 -0.599 -0.250 0.271 127 A C 1.764 179.414 177.584 0.110 0.000 1.091 127 A CA -0.664 51.192 52.037 -0.302 0.000 0.812 127 A CB 1.749 20.558 19.000 -0.319 0.000 1.056 127 A HN 0.252 8.318 8.150 -0.141 0.000 0.489 128 M N 0.690 120.343 119.600 0.089 0.000 2.296 128 M HA -0.302 4.297 4.480 0.197 0.000 0.265 128 M C 1.403 177.718 176.300 0.025 0.000 1.064 128 M CA 2.106 57.468 55.300 0.104 0.000 1.109 128 M CB -1.020 31.579 32.600 -0.002 0.000 1.396 128 M HN 0.104 8.356 8.290 -0.063 0.000 0.430 129 N N -2.758 115.939 118.700 -0.004 0.000 2.270 129 N HA -0.178 4.545 4.740 -0.028 0.000 0.181 129 N C 1.411 176.917 175.510 -0.007 0.000 1.016 129 N CA 2.204 55.242 53.050 -0.020 0.000 0.870 129 N CB 0.035 38.502 38.487 -0.034 0.000 0.979 129 N HN -0.302 8.036 8.380 -0.030 0.024 0.431 130 L N -0.326 120.911 121.223 0.022 0.000 2.056 130 L HA -0.114 4.210 4.340 -0.027 0.000 0.207 130 L C 0.507 177.394 176.870 0.028 0.000 1.078 130 L CA 1.743 56.589 54.840 0.010 0.000 0.749 130 L CB 0.262 42.329 42.059 0.015 0.000 0.901 130 L HN -0.609 7.512 8.230 0.034 0.129 0.433 131 Q N -6.127 113.761 119.800 0.146 0.000 2.406 131 Q HA -0.325 3.942 4.340 -0.120 0.000 0.236 131 Q C -0.238 175.844 176.000 0.136 0.000 0.799 131 Q CA 1.074 56.900 55.803 0.038 0.000 1.286 131 Q CB -1.162 27.538 28.738 -0.063 0.000 1.615 131 Q HN -0.235 8.187 8.270 0.253 0.000 0.621 132 G N -4.480 104.470 108.800 0.250 0.000 2.149 132 G HA2 -0.380 3.555 3.960 -0.042 0.000 0.235 132 G HA3 -0.380 3.715 3.960 0.224 0.000 0.235 132 G C -0.606 174.089 174.900 -0.343 0.000 1.018 132 G CA -0.018 45.096 45.100 0.023 0.000 0.728 132 G HN 0.373 8.768 8.290 0.281 0.064 0.508 133 R N 0.357 120.618 120.500 -0.398 0.000 2.606 133 R HA -0.192 4.050 4.340 -0.163 0.000 0.276 133 R C -0.891 175.169 176.300 -0.401 0.000 1.416 133 R CA 0.402 56.328 56.100 -0.290 0.000 1.064 133 R CB -1.140 29.069 30.300 -0.152 0.000 1.117 133 R HN -0.451 7.535 8.270 -0.288 0.111 0.543 134 H N 3.075 122.159 119.070 0.024 0.000 2.960 134 H HA 0.170 4.731 4.556 0.010 0.000 0.338 134 H C -0.416 174.919 175.328 0.011 0.000 1.261 134 H CA -0.994 55.062 56.048 0.013 0.000 1.136 134 H CB 2.130 31.896 29.762 0.007 0.000 1.875 134 H HN -0.321 7.918 8.280 -0.069 0.000 0.550 135 K N 2.834 123.328 120.400 0.158 0.000 2.184 135 K HA 0.275 4.638 4.320 0.073 0.000 0.259 135 K C 0.297 176.941 176.600 0.075 0.000 1.119 135 K CA -0.582 55.757 56.287 0.086 0.000 0.991 135 K CB -0.609 31.922 32.500 0.051 0.000 1.522 135 K HN 0.364 8.711 8.250 0.162 0.000 0.405 136 C N 7.095 126.447 119.300 0.086 0.000 2.289 136 C HA 0.106 4.576 4.460 0.016 0.000 0.391 136 C C 0.446 175.452 174.990 0.025 0.000 1.304 136 C CA -0.665 58.386 59.018 0.055 0.000 1.679 136 C CB -3.291 24.505 27.740 0.093 0.000 1.885 136 C HN 0.724 9.010 8.230 0.093 0.000 0.587 137 I N 0.000 120.581 120.570 0.018 0.000 2.984 137 I HA 0.000 4.179 4.170 0.015 0.000 0.288 137 I CA 0.000 61.307 61.300 0.012 0.000 1.566 137 I CB 0.000 38.009 38.000 0.014 0.000 1.214 137 I HN 0.000 8.107 8.210 0.020 0.116 0.494