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 1n3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEYGTLLQD LTNNITLEDL EQLKSACKED IPSEKSEEIT TGSAWFSFLE DATA SEQUENCE SHNKLDKDNL SYIEHIFEIS RRPDLLTMVV DYRTRVLKIS EEDELDTKLT DATA SEQUENCE RIPSAKKYKD IIRQPSEEEI IKLAPPPKKA 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 4.566 4.480 0.143 0.000 0.227 1 M C 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.372 55.300 0.121 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 A N 1.191 124.075 122.820 0.106 0.000 1.898 2 A HA -0.187 4.170 4.320 0.062 0.000 0.216 2 A C 1.710 179.355 177.584 0.102 0.000 1.181 2 A CA 2.980 55.065 52.037 0.080 0.000 0.620 2 A CB -0.744 18.288 19.000 0.053 0.000 0.819 2 A HN 0.179 8.381 8.150 0.086 0.000 0.442 3 E N -0.791 119.512 120.200 0.171 0.000 2.110 3 E HA -0.324 4.129 4.350 0.173 0.000 0.193 3 E C 1.866 178.646 176.600 0.301 0.000 0.988 3 E CA 2.819 59.382 56.400 0.271 0.000 0.804 3 E CB -0.826 29.067 29.700 0.322 0.000 0.745 3 E HN 0.260 8.716 8.360 0.160 0.000 0.458 4 Y N 0.559 120.955 120.300 0.160 0.000 2.181 4 Y HA -0.348 3.772 4.550 -0.717 0.000 0.288 4 Y C 1.566 177.301 175.900 -0.275 0.000 1.146 4 Y CA 2.959 60.947 58.100 -0.186 0.000 1.164 4 Y CB -0.524 37.909 38.460 -0.044 0.000 0.982 4 Y HN -0.325 8.118 8.280 0.431 0.095 0.515 5 G N -2.494 106.211 108.800 -0.159 0.000 2.440 5 G HA2 -0.436 3.312 3.960 -0.353 0.000 0.218 5 G HA3 -0.436 3.461 3.960 -0.105 0.000 0.218 5 G C 1.246 175.986 174.900 -0.267 0.000 1.154 5 G CA 2.484 47.442 45.100 -0.237 0.000 0.767 5 G HN -0.252 7.972 8.290 0.040 0.090 0.552 6 T N 4.524 118.979 114.554 -0.165 0.000 2.821 6 T HA -0.319 3.965 4.350 -0.109 0.000 0.267 6 T C 1.491 176.061 174.700 -0.217 0.000 1.046 6 T CA 4.837 66.860 62.100 -0.129 0.000 1.139 6 T CB -0.155 68.691 68.868 -0.036 0.000 0.871 6 T HN -0.313 7.801 8.240 -0.091 0.071 0.454 7 L N 2.980 123.990 121.223 -0.355 0.000 1.971 7 L HA -0.315 3.844 4.340 -0.302 0.000 0.215 7 L C 1.069 177.625 176.870 -0.524 0.000 1.072 7 L CA 3.559 58.092 54.840 -0.512 0.000 0.758 7 L CB -0.528 40.862 42.059 -1.116 0.000 0.889 7 L HN 0.540 8.366 8.230 -0.341 0.200 0.433 8 L N -2.980 117.773 121.223 -0.784 0.000 2.079 8 L HA -0.433 3.386 4.340 -0.869 0.000 0.210 8 L C 2.435 179.131 176.870 -0.291 0.000 1.081 8 L CA 3.208 57.503 54.840 -0.909 0.000 0.752 8 L CB -1.189 39.861 42.059 -1.683 0.000 0.896 8 L HN -0.117 7.538 8.230 -0.960 0.000 0.433 9 Q N 0.062 119.725 119.800 -0.229 0.000 2.124 9 Q HA -0.358 4.005 4.340 0.038 0.000 0.202 9 Q C 2.156 178.135 176.000 -0.035 0.000 0.977 9 Q CA 3.184 58.953 55.803 -0.057 0.000 0.850 9 Q CB -0.485 28.212 28.738 -0.069 0.000 0.901 9 Q HN -0.060 7.919 8.270 -0.329 0.093 0.429 10 D N 0.680 121.026 120.400 -0.091 0.000 2.084 10 D HA -0.295 4.321 4.640 -0.040 0.000 0.194 10 D C 2.578 178.844 176.300 -0.056 0.000 0.990 10 D CA 3.431 57.390 54.000 -0.067 0.000 0.826 10 D CB -0.338 40.413 40.800 -0.082 0.000 0.971 10 D HN 0.519 8.580 8.370 -0.152 0.218 0.453 11 L N -4.352 116.819 121.223 -0.087 0.000 2.141 11 L HA -0.117 4.162 4.340 -0.103 0.000 0.209 11 L C 1.845 178.730 176.870 0.025 0.000 1.094 11 L CA 3.039 57.826 54.840 -0.088 0.000 0.763 11 L CB -0.934 40.978 42.059 -0.245 0.000 0.908 11 L HN -0.245 7.903 8.230 -0.138 0.000 0.437 12 T N 1.666 116.298 114.554 0.130 0.000 2.788 12 T HA -0.416 4.030 4.350 0.160 0.000 0.268 12 T C 2.597 177.337 174.700 0.066 0.000 1.044 12 T CA 4.741 66.934 62.100 0.155 0.000 1.139 12 T CB -0.509 68.495 68.868 0.226 0.000 0.867 12 T HN 0.353 8.474 8.240 0.130 0.197 0.454 13 N N 0.425 119.146 118.700 0.035 0.000 2.223 13 N HA -0.172 4.580 4.740 0.021 0.000 0.185 13 N C 0.354 175.868 175.510 0.007 0.000 1.016 13 N CA 2.097 55.156 53.050 0.015 0.000 0.863 13 N CB -0.248 38.240 38.487 0.002 0.000 0.983 13 N HN 0.225 8.395 8.380 0.027 0.227 0.429 14 N N -3.473 115.226 118.700 -0.001 0.000 2.280 14 N HA -0.042 4.694 4.740 -0.007 0.000 0.192 14 N C -1.267 174.242 175.510 -0.001 0.000 1.109 14 N CA -0.247 52.798 53.050 -0.009 0.000 0.855 14 N CB 0.607 39.077 38.487 -0.028 0.000 0.974 14 N HN -0.806 7.422 8.380 -0.003 0.149 0.482 15 I N 0.726 121.306 120.570 0.016 0.000 2.337 15 I HA 0.083 4.267 4.170 0.022 0.000 0.291 15 I C -0.431 175.691 176.117 0.009 0.000 1.046 15 I CA -1.775 59.539 61.300 0.025 0.000 1.324 15 I CB -0.185 37.850 38.000 0.059 0.000 1.409 15 I HN -0.671 7.329 8.210 0.025 0.225 0.494 16 T N 5.458 120.009 114.554 -0.004 0.000 2.899 16 T HA 0.122 4.467 4.350 -0.009 0.000 0.284 16 T C 0.947 175.630 174.700 -0.028 0.000 1.004 16 T CA -1.849 60.243 62.100 -0.013 0.000 1.043 16 T CB 2.340 71.198 68.868 -0.016 0.000 1.013 16 T HN -0.375 7.864 8.240 -0.003 0.000 0.518 17 L N 2.589 123.794 121.223 -0.030 0.000 2.079 17 L HA -0.312 3.996 4.340 -0.053 0.000 0.210 17 L C 1.580 178.414 176.870 -0.061 0.000 1.081 17 L CA 3.416 58.229 54.840 -0.046 0.000 0.752 17 L CB -0.217 41.820 42.059 -0.037 0.000 0.896 17 L HN 0.546 8.762 8.230 -0.023 0.000 0.433 18 E N -1.755 118.416 120.200 -0.049 0.000 2.047 18 E HA -0.394 3.920 4.350 -0.059 0.000 0.191 18 E C 2.114 178.676 176.600 -0.063 0.000 0.987 18 E CA 3.274 59.642 56.400 -0.053 0.000 0.799 18 E CB -0.496 29.181 29.700 -0.039 0.000 0.752 18 E HN 0.117 8.441 8.360 -0.038 0.014 0.449 19 D N 0.208 120.578 120.400 -0.051 0.000 2.144 19 D HA -0.245 4.367 4.640 -0.046 0.000 0.199 19 D C 2.553 178.801 176.300 -0.086 0.000 0.984 19 D CA 2.941 56.912 54.000 -0.048 0.000 0.834 19 D CB -0.227 40.563 40.800 -0.017 0.000 0.955 19 D HN 0.264 8.546 8.370 -0.039 0.065 0.465 20 L N 0.018 121.177 121.223 -0.106 0.000 2.042 20 L HA -0.417 3.792 4.340 -0.219 0.000 0.210 20 L C 1.303 178.011 176.870 -0.270 0.000 1.076 20 L CA 3.461 58.182 54.840 -0.198 0.000 0.749 20 L CB -0.278 41.674 42.059 -0.178 0.000 0.893 20 L HN 0.602 8.665 8.230 -0.080 0.119 0.432 21 E N -2.158 117.926 120.200 -0.194 0.000 2.209 21 E HA -0.450 3.762 4.350 -0.230 0.000 0.196 21 E C 2.305 178.795 176.600 -0.184 0.000 0.993 21 E CA 3.164 59.451 56.400 -0.189 0.000 0.819 21 E CB -0.551 29.071 29.700 -0.130 0.000 0.745 21 E HN -0.332 7.940 8.360 -0.147 0.000 0.477 22 Q N 0.596 120.302 119.800 -0.156 0.000 2.083 22 Q HA -0.237 4.034 4.340 -0.115 0.000 0.198 22 Q C 2.329 178.220 176.000 -0.182 0.000 0.969 22 Q CA 3.055 58.779 55.803 -0.132 0.000 0.838 22 Q CB -0.199 28.486 28.738 -0.088 0.000 0.900 22 Q HN -0.600 7.433 8.270 -0.141 0.153 0.436 23 L N -0.938 120.132 121.223 -0.254 0.000 2.017 23 L HA -0.352 3.812 4.340 -0.295 0.000 0.208 23 L C 2.893 179.477 176.870 -0.478 0.000 1.073 23 L CA 3.053 57.658 54.840 -0.392 0.000 0.745 23 L CB -0.409 41.316 42.059 -0.557 0.000 0.894 23 L HN -0.078 7.925 8.230 -0.235 0.086 0.432 24 K N -1.488 118.601 120.400 -0.518 0.000 2.103 24 K HA -0.435 3.548 4.320 -0.561 0.000 0.207 24 K C 2.483 178.936 176.600 -0.246 0.000 1.048 24 K CA 3.513 59.531 56.287 -0.449 0.000 0.930 24 K CB -0.289 31.972 32.500 -0.400 0.000 0.716 24 K HN 0.727 8.499 8.250 -0.487 0.185 0.444 25 S N -0.261 115.322 115.700 -0.195 0.000 2.368 25 S HA -0.262 4.143 4.470 -0.107 0.000 0.225 25 S C 2.292 176.839 174.600 -0.088 0.000 1.030 25 S CA 3.430 61.558 58.200 -0.121 0.000 0.999 25 S CB -0.476 62.663 63.200 -0.102 0.000 0.844 25 S HN 0.171 8.126 8.310 -0.216 0.225 0.459 26 A N 1.183 123.942 122.820 -0.103 0.000 1.968 26 A HA -0.081 4.224 4.320 -0.025 0.000 0.217 26 A C 1.851 179.443 177.584 0.012 0.000 1.169 26 A CA 2.734 54.741 52.037 -0.051 0.000 0.638 26 A CB -0.507 18.441 19.000 -0.086 0.000 0.812 26 A HN -0.057 7.908 8.150 -0.149 0.096 0.446 27 C N -3.930 115.351 119.300 -0.032 0.000 2.576 27 C HA -0.126 4.480 4.460 0.244 0.000 0.267 27 C C 0.623 175.646 174.990 0.054 0.000 1.364 27 C CA 0.964 60.038 59.018 0.092 0.000 1.723 27 C CB -1.128 26.650 27.740 0.063 0.000 1.778 27 C HN 0.500 8.411 8.230 -0.142 0.233 0.572 28 K N 0.112 120.506 120.400 -0.009 0.000 2.160 28 K HA -0.224 4.176 4.320 -0.037 -0.102 0.206 28 K C 1.208 177.816 176.600 0.014 0.000 1.047 28 K CA 2.690 58.968 56.287 -0.016 0.000 0.930 28 K CB -0.660 31.822 32.500 -0.030 0.000 0.720 28 K HN -0.619 7.416 8.250 -0.034 0.195 0.450 29 E N -2.743 117.481 120.200 0.040 0.000 2.112 29 E HA -0.180 4.185 4.350 0.024 0.000 0.190 29 E C 1.241 177.866 176.600 0.041 0.000 0.979 29 E CA 2.085 58.510 56.400 0.041 0.000 0.814 29 E CB -0.016 29.717 29.700 0.055 0.000 0.762 29 E HN -0.500 7.868 8.360 0.051 0.023 0.460 30 D N -2.798 117.648 120.400 0.077 0.000 2.338 30 D HA 0.029 4.643 4.640 -0.043 0.000 0.224 30 D C -0.318 176.005 176.300 0.039 0.000 0.967 30 D CA 1.095 55.103 54.000 0.014 0.000 0.896 30 D CB 1.185 41.982 40.800 -0.005 0.000 1.028 30 D HN -0.796 7.544 8.370 0.128 0.107 0.493 31 I N 0.850 121.505 120.570 0.141 0.000 2.412 31 I HA 0.454 4.739 4.170 0.193 0.000 0.296 31 I C -2.728 173.402 176.117 0.021 0.000 0.987 31 I CA -4.045 57.349 61.300 0.157 0.000 1.180 31 I CB 2.689 40.876 38.000 0.311 0.000 1.340 31 I HN 0.322 8.501 8.210 0.167 0.131 0.455 32 P HA 0.221 4.631 4.420 -0.018 0.000 0.268 32 P C 0.620 177.855 177.300 -0.109 0.000 1.205 32 P CA -0.365 62.711 63.100 -0.041 0.000 0.771 32 P CB 0.925 32.622 31.700 -0.005 0.000 0.858 33 S N 1.882 117.535 115.700 -0.079 0.000 2.399 33 S HA -0.473 3.926 4.470 -0.118 0.000 0.231 33 S C 2.254 176.793 174.600 -0.100 0.000 1.022 33 S CA 3.583 61.726 58.200 -0.094 0.000 0.983 33 S CB -0.064 63.098 63.200 -0.064 0.000 0.803 33 S HN 0.555 8.834 8.310 -0.051 0.000 0.480 34 E N -0.245 119.909 120.200 -0.076 0.000 2.209 34 E HA -0.231 4.089 4.350 -0.050 0.000 0.196 34 E C 1.128 177.669 176.600 -0.098 0.000 0.993 34 E CA 2.419 58.783 56.400 -0.061 0.000 0.819 34 E CB -0.401 29.286 29.700 -0.021 0.000 0.745 34 E HN 0.387 8.689 8.360 -0.059 0.023 0.477 35 K N -3.656 116.631 120.400 -0.188 0.000 2.334 35 K HA 0.058 4.257 4.320 -0.202 0.000 0.195 35 K C 1.919 178.322 176.600 -0.328 0.000 1.045 35 K CA 0.467 56.559 56.287 -0.325 0.000 1.004 35 K CB 0.106 32.154 32.500 -0.755 0.000 0.837 35 K HN -0.591 7.400 8.250 -0.193 0.143 0.510 36 S N 1.512 117.046 115.700 -0.278 0.000 2.400 36 S HA -0.302 3.986 4.470 -0.302 0.000 0.232 36 S C 1.537 176.031 174.600 -0.176 0.000 1.025 36 S CA 3.502 61.555 58.200 -0.245 0.000 0.993 36 S CB -0.382 62.694 63.200 -0.206 0.000 0.808 36 S HN -0.188 7.859 8.310 -0.246 0.115 0.478 37 E N -0.881 119.239 120.200 -0.133 0.000 2.110 37 E HA -0.265 4.031 4.350 -0.090 0.000 0.193 37 E C 0.976 177.530 176.600 -0.077 0.000 0.988 37 E CA 2.341 58.686 56.400 -0.092 0.000 0.804 37 E CB -0.050 29.610 29.700 -0.067 0.000 0.745 37 E HN -0.565 7.693 8.360 -0.134 0.021 0.458 38 E N -4.563 115.590 120.200 -0.079 0.000 2.489 38 E HA -0.085 4.248 4.350 -0.028 0.000 0.193 38 E C 0.251 176.829 176.600 -0.038 0.000 1.057 38 E CA -0.244 56.131 56.400 -0.042 0.000 0.866 38 E CB 0.078 29.770 29.700 -0.013 0.000 0.916 38 E HN -0.581 7.604 8.360 -0.104 0.112 0.500 39 I N 2.758 123.278 120.570 -0.084 0.000 2.213 39 I HA -0.042 4.128 4.170 -0.001 0.000 0.295 39 I C -0.745 175.327 176.117 -0.076 0.000 1.172 39 I CA 0.070 61.327 61.300 -0.072 0.000 1.443 39 I CB -1.449 36.453 38.000 -0.162 0.000 1.491 39 I HN -0.493 7.439 8.210 -0.122 0.205 0.652 40 T N 2.455 116.989 114.554 -0.033 0.000 3.086 40 T HA 0.045 4.363 4.350 -0.053 0.000 0.250 40 T C -0.507 174.184 174.700 -0.016 0.000 1.074 40 T CA -0.747 61.334 62.100 -0.032 0.000 0.988 40 T CB 0.605 69.463 68.868 -0.018 0.000 0.988 40 T HN -0.243 7.948 8.240 -0.009 0.043 0.530 41 T N -2.893 111.662 114.554 0.001 0.000 2.889 41 T HA 0.133 4.488 4.350 0.008 0.000 0.315 41 T C 0.380 175.101 174.700 0.035 0.000 1.291 41 T CA -1.743 60.370 62.100 0.022 0.000 1.028 41 T CB 2.117 71.013 68.868 0.047 0.000 1.235 41 T HN -1.026 7.145 8.240 0.007 0.074 0.491 42 G N 2.839 111.656 108.800 0.028 0.000 2.432 42 G HA2 -0.297 3.596 3.960 -0.112 0.000 0.219 42 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.219 42 G C 0.937 175.838 174.900 0.001 0.000 1.135 42 G CA 2.321 47.382 45.100 -0.065 0.000 0.767 42 G HN 0.796 9.110 8.290 0.041 0.000 0.550 43 S N 2.100 117.906 115.700 0.177 0.000 2.368 43 S HA -0.291 4.409 4.470 0.384 0.000 0.224 43 S C 1.668 176.387 174.600 0.200 0.000 1.029 43 S CA 3.909 62.252 58.200 0.238 0.000 0.988 43 S CB -0.199 63.094 63.200 0.156 0.000 0.838 43 S HN 0.449 8.818 8.310 0.134 0.021 0.462 44 A N 1.804 124.715 122.820 0.151 0.000 1.972 44 A HA -0.155 4.260 4.320 0.159 0.000 0.219 44 A C 2.085 179.820 177.584 0.253 0.000 1.169 44 A CA 2.759 54.894 52.037 0.162 0.000 0.635 44 A CB -0.777 18.285 19.000 0.104 0.000 0.810 44 A HN -0.689 7.434 8.150 0.118 0.098 0.446 45 W N 0.184 121.470 121.300 -0.023 0.000 2.444 45 W HA -0.249 4.448 4.660 0.062 0.000 0.308 45 W C 1.099 177.701 176.519 0.139 0.000 1.183 45 W CA 2.740 60.074 57.345 -0.019 0.000 1.340 45 W CB 0.092 29.402 29.460 -0.251 0.000 1.138 45 W HN 0.118 8.316 8.180 0.221 0.115 0.510 46 F N -1.445 118.544 119.950 0.064 0.000 2.161 46 F HA -0.568 3.739 4.527 -0.366 0.000 0.300 46 F C 2.540 178.320 175.800 -0.032 0.000 1.089 46 F CA 3.638 61.558 58.000 -0.133 0.000 1.282 46 F CB -1.002 37.943 39.000 -0.091 0.000 1.010 46 F HN 0.979 9.087 8.300 -0.119 0.121 0.485 47 S N 0.687 116.537 115.700 0.249 0.000 2.368 47 S HA -0.347 4.207 4.470 0.140 0.000 0.225 47 S C 1.901 176.609 174.600 0.180 0.000 1.030 47 S CA 3.492 61.802 58.200 0.182 0.000 0.999 47 S CB -0.150 63.154 63.200 0.172 0.000 0.844 47 S HN 0.568 8.916 8.310 0.273 0.126 0.459 48 F N 3.922 123.937 119.950 0.108 0.000 2.113 48 F HA -0.343 4.285 4.527 0.168 0.000 0.297 48 F C 1.270 177.126 175.800 0.093 0.000 1.103 48 F CA 3.191 61.257 58.000 0.109 0.000 1.248 48 F CB 0.048 39.096 39.000 0.080 0.000 0.999 48 F HN -0.543 7.908 8.300 0.387 0.082 0.475 49 L N -0.642 120.509 121.223 -0.120 0.000 2.012 49 L HA -0.493 3.626 4.340 -0.368 0.000 0.210 49 L C 2.353 179.151 176.870 -0.120 0.000 1.073 49 L CA 3.576 58.289 54.840 -0.211 0.000 0.748 49 L CB -0.715 41.223 42.059 -0.201 0.000 0.891 49 L HN 0.814 9.024 8.230 0.175 0.125 0.431 50 E N -1.894 118.293 120.200 -0.022 0.000 2.077 50 E HA -0.242 4.356 4.350 0.020 -0.236 0.193 50 E C 2.057 178.646 176.600 -0.018 0.000 0.989 50 E CA 2.345 58.752 56.400 0.010 0.000 0.800 50 E CB 0.017 29.745 29.700 0.048 0.000 0.746 50 E HN 0.452 8.625 8.360 0.022 0.201 0.452 51 S N -2.449 113.242 115.700 -0.014 0.000 2.419 51 S HA -0.217 4.234 4.470 -0.031 0.000 0.235 51 S C 0.365 174.888 174.600 -0.128 0.000 1.019 51 S CA 2.412 60.597 58.200 -0.024 0.000 0.982 51 S CB 0.508 63.745 63.200 0.062 0.000 0.789 51 S HN -0.042 8.083 8.310 0.002 0.186 0.490 52 H N -0.546 118.331 119.070 -0.321 0.000 2.850 52 H HA 0.183 4.609 4.556 -0.216 0.000 0.297 52 H C -0.819 174.396 175.328 -0.189 0.000 1.508 52 H CA -1.278 54.588 56.048 -0.303 0.000 1.513 52 H CB 1.752 31.199 29.762 -0.526 0.000 1.803 52 H HN -0.357 7.717 8.280 -0.088 0.153 0.830 53 N N -1.011 117.679 118.700 -0.016 0.000 2.346 53 N HA -0.090 4.632 4.740 -0.030 0.000 0.225 53 N C -0.238 175.260 175.510 -0.021 0.000 1.144 53 N CA 0.187 53.221 53.050 -0.028 0.000 0.837 53 N CB -0.930 37.537 38.487 -0.034 0.000 1.069 53 N HN 0.368 8.754 8.380 0.010 0.000 0.487 54 K N -1.341 119.049 120.400 -0.016 0.000 2.361 54 K HA 0.065 4.366 4.320 -0.031 0.000 0.194 54 K C -1.341 175.351 176.600 0.154 0.000 1.032 54 K CA -0.664 55.643 56.287 0.034 0.000 1.048 54 K CB 0.921 33.451 32.500 0.049 0.000 0.842 54 K HN -0.514 7.612 8.250 -0.032 0.105 0.526 55 L N -1.426 119.841 121.223 0.074 0.000 2.676 55 L HA 0.379 4.945 4.340 0.117 -0.156 0.262 55 L C -2.662 174.248 176.870 0.067 0.000 0.965 55 L CA -0.019 54.879 54.840 0.097 0.000 0.920 55 L CB 1.727 43.849 42.059 0.105 0.000 1.260 55 L HN -0.867 7.379 8.230 0.027 0.000 0.422 56 D N 8.018 128.427 120.400 0.015 0.000 2.440 56 D HA 0.207 4.841 4.640 -0.009 0.000 0.269 56 D C -0.102 176.125 176.300 -0.121 0.000 1.249 56 D CA -0.843 53.133 54.000 -0.040 0.000 1.055 56 D CB 1.701 42.457 40.800 -0.074 0.000 1.104 56 D HN -0.370 8.005 8.370 0.009 0.000 0.561 57 K N -3.891 116.403 120.400 -0.177 0.000 2.288 57 K HA -0.223 4.053 4.320 -0.073 0.000 0.201 57 K C 0.334 176.396 176.600 -0.897 0.000 1.048 57 K CA 1.692 57.795 56.287 -0.308 0.000 0.956 57 K CB 0.022 32.474 32.500 -0.080 0.000 0.746 57 K HN 0.145 8.326 8.250 -0.115 0.000 0.461 58 D N -4.984 115.061 120.400 -0.591 0.000 2.498 58 D HA -0.003 4.265 4.640 -0.620 0.000 0.223 58 D C -1.080 175.020 176.300 -0.333 0.000 1.125 58 D CA -0.934 52.779 54.000 -0.478 0.000 0.835 58 D CB 0.558 41.234 40.800 -0.208 0.000 1.086 58 D HN -0.042 8.072 8.370 -0.366 0.037 0.510 59 N N 1.203 119.746 118.700 -0.262 0.000 2.469 59 N HA 0.168 4.878 4.740 -0.048 0.000 0.239 59 N C -0.488 175.024 175.510 0.004 0.000 1.053 59 N CA 0.414 53.415 53.050 -0.082 0.000 0.937 59 N CB 0.193 38.663 38.487 -0.029 0.000 1.163 59 N HN -0.181 7.928 8.380 -0.290 0.097 0.509 60 L N -0.375 120.887 121.223 0.066 0.000 3.016 60 L HA 0.626 5.083 4.340 0.195 0.000 0.267 60 L C 0.808 177.774 176.870 0.160 0.000 1.182 60 L CA 0.161 55.103 54.840 0.171 0.000 0.997 60 L CB 0.506 42.718 42.059 0.254 0.000 1.354 60 L HN -0.119 8.138 8.230 0.044 0.000 0.569 61 S N 2.890 118.672 115.700 0.137 0.000 2.370 61 S HA -0.316 4.242 4.470 0.146 0.000 0.226 61 S C 1.743 176.457 174.600 0.191 0.000 1.033 61 S CA 3.258 61.546 58.200 0.147 0.000 1.011 61 S CB -0.363 62.903 63.200 0.111 0.000 0.852 61 S HN -0.120 8.200 8.310 0.108 0.055 0.457 62 Y N 2.686 123.038 120.300 0.086 0.000 2.220 62 Y HA -0.306 4.287 4.550 0.072 0.000 0.291 62 Y C 1.212 177.195 175.900 0.139 0.000 1.129 62 Y CA 2.647 60.802 58.100 0.091 0.000 1.161 62 Y CB -0.388 38.105 38.460 0.056 0.000 0.997 62 Y HN -0.278 8.165 8.280 0.271 0.000 0.522 63 I N -2.871 117.499 120.570 -0.332 0.000 2.233 63 I HA -0.501 3.165 4.170 -0.840 0.000 0.243 63 I C 1.068 177.047 176.117 -0.230 0.000 1.093 63 I CA 2.916 63.932 61.300 -0.474 0.000 1.380 63 I CB -0.259 37.654 38.000 -0.146 0.000 1.067 63 I HN -0.517 7.651 8.210 -0.071 0.000 0.413 64 E N 0.418 120.714 120.200 0.160 0.000 2.219 64 E HA -0.523 4.188 4.350 0.601 0.000 0.198 64 E C 2.129 178.845 176.600 0.193 0.000 0.998 64 E CA 3.278 59.866 56.400 0.314 0.000 0.818 64 E CB -0.237 29.613 29.700 0.249 0.000 0.741 64 E HN 0.671 9.009 8.360 0.160 0.119 0.477 65 H N -0.689 118.395 119.070 0.023 0.000 2.363 65 H HA -0.180 4.414 4.556 0.063 0.000 0.301 65 H C 2.098 177.403 175.328 -0.039 0.000 1.074 65 H CA 3.655 59.719 56.048 0.027 0.000 1.354 65 H CB -0.119 29.686 29.762 0.072 0.000 1.397 65 H HN -0.638 7.603 8.280 0.175 0.144 0.516 66 I N -0.714 119.742 120.570 -0.190 0.000 2.163 66 I HA -0.451 3.584 4.170 -0.226 0.000 0.243 66 I C 2.406 178.346 176.117 -0.296 0.000 1.085 66 I CA 2.279 63.386 61.300 -0.321 0.000 1.347 66 I CB -1.423 36.319 38.000 -0.431 0.000 1.044 66 I HN -0.787 7.224 8.210 -0.174 0.094 0.408 67 F N -1.804 118.161 119.950 0.024 0.000 2.216 67 F HA -0.120 4.412 4.527 0.009 0.000 0.300 67 F C 2.452 178.237 175.800 -0.025 0.000 1.085 67 F CA 2.309 60.319 58.000 0.018 0.000 1.326 67 F CB -1.252 37.787 39.000 0.065 0.000 1.027 67 F HN 0.351 8.280 8.300 -0.619 0.000 0.497 68 E N -0.382 119.863 120.200 0.074 0.000 2.033 68 E HA -0.271 4.113 4.350 0.057 0.000 0.189 68 E C 1.600 178.150 176.600 -0.084 0.000 0.979 68 E CA 2.429 58.832 56.400 0.004 0.000 0.802 68 E CB 0.628 30.326 29.700 -0.005 0.000 0.763 68 E HN -0.649 7.590 8.360 0.033 0.140 0.449 69 I N -6.565 113.864 120.570 -0.235 0.000 2.361 69 I HA -0.231 3.841 4.170 -0.163 0.000 0.251 69 I C 0.163 176.214 176.117 -0.110 0.000 1.133 69 I CA 1.581 62.750 61.300 -0.218 0.000 1.413 69 I CB 0.157 37.947 38.000 -0.349 0.000 1.073 69 I HN 0.294 8.165 8.210 -0.366 0.120 0.424 70 S N 0.008 115.656 115.700 -0.088 0.000 2.601 70 S HA -0.044 4.393 4.470 -0.055 0.000 0.271 70 S C 0.805 175.402 174.600 -0.004 0.000 1.305 70 S CA -0.248 57.926 58.200 -0.043 0.000 1.022 70 S CB 1.524 64.704 63.200 -0.032 0.000 0.940 70 S HN -0.180 8.046 8.310 -0.105 0.022 0.525 71 R N 2.249 122.746 120.500 -0.005 0.000 4.792 71 R HA -0.020 4.323 4.340 0.006 0.000 0.205 71 R C -0.749 175.562 176.300 0.017 0.000 1.875 71 R CA -0.441 55.662 56.100 0.004 0.000 1.588 71 R CB -2.476 27.821 30.300 -0.005 0.000 1.401 71 R HN 0.277 8.537 8.270 -0.017 0.000 0.834 72 R N -0.221 120.303 120.500 0.040 0.000 2.687 72 R HA 0.401 4.756 4.340 0.025 0.000 0.264 72 R C -1.546 174.785 176.300 0.051 0.000 1.715 72 R CA -2.568 53.559 56.100 0.045 0.000 1.633 72 R CB 0.087 30.425 30.300 0.064 0.000 1.353 72 R HN -0.261 7.965 8.270 0.053 0.076 0.653 73 P HA 0.034 4.483 4.420 0.050 0.000 0.228 73 P C 0.227 177.531 177.300 0.007 0.000 1.151 73 P CA 1.570 64.689 63.100 0.031 0.000 0.770 73 P CB 0.309 32.023 31.700 0.024 0.000 0.786 74 D N -1.460 118.937 120.400 -0.006 0.000 2.117 74 D HA -0.179 4.450 4.640 -0.018 0.000 0.198 74 D C 2.116 178.376 176.300 -0.066 0.000 0.982 74 D CA 3.250 57.235 54.000 -0.026 0.000 0.828 74 D CB -0.779 40.008 40.800 -0.022 0.000 0.967 74 D HN 0.316 8.630 8.370 0.002 0.057 0.464 75 L N -1.085 120.074 121.223 -0.107 0.000 2.044 75 L HA -0.171 4.029 4.340 -0.234 0.000 0.205 75 L C 1.720 178.398 176.870 -0.320 0.000 1.075 75 L CA 2.665 57.343 54.840 -0.270 0.000 0.747 75 L CB -0.362 41.449 42.059 -0.414 0.000 0.903 75 L HN -0.768 7.423 8.230 -0.064 0.000 0.435 76 L N -1.137 119.992 121.223 -0.156 0.000 2.042 76 L HA -0.468 3.876 4.340 0.006 0.000 0.210 76 L C 1.588 178.456 176.870 -0.003 0.000 1.076 76 L CA 4.019 58.856 54.840 -0.004 0.000 0.749 76 L CB -0.426 41.709 42.059 0.126 0.000 0.893 76 L HN -0.678 7.513 8.230 -0.065 0.000 0.432 77 T N 0.514 115.062 114.554 -0.011 0.000 2.720 77 T HA -0.375 3.992 4.350 0.027 0.000 0.268 77 T C 1.902 176.605 174.700 0.005 0.000 1.037 77 T CA 5.071 67.174 62.100 0.006 0.000 1.144 77 T CB -0.718 68.150 68.868 0.001 0.000 0.864 77 T HN 0.320 8.431 8.240 -0.019 0.118 0.444 78 M N 0.687 120.265 119.600 -0.037 0.000 2.117 78 M HA -0.410 4.078 4.480 0.013 0.000 0.262 78 M C 2.057 178.363 176.300 0.010 0.000 1.065 78 M CA 4.396 59.680 55.300 -0.026 0.000 1.114 78 M CB -0.438 32.111 32.600 -0.086 0.000 1.361 78 M HN -0.683 7.476 8.290 -0.073 0.087 0.408 79 V N 0.123 120.011 119.914 -0.042 0.000 2.358 79 V HA -0.456 3.647 4.120 -0.028 0.000 0.246 79 V C 1.774 177.955 176.094 0.145 0.000 1.047 79 V CA 5.018 67.331 62.300 0.022 0.000 1.035 79 V CB -0.490 31.350 31.823 0.028 0.000 0.658 79 V HN -0.342 7.706 8.190 -0.104 0.079 0.452 80 V N 1.782 121.761 119.914 0.108 0.000 2.270 80 V HA -0.570 3.626 4.120 0.125 0.000 0.245 80 V C 1.960 178.118 176.094 0.106 0.000 1.043 80 V CA 4.822 67.188 62.300 0.110 0.000 1.014 80 V CB -0.282 31.590 31.823 0.081 0.000 0.645 80 V HN 0.650 8.694 8.190 0.069 0.188 0.447 81 D N -0.388 120.066 120.400 0.090 0.000 2.117 81 D HA -0.286 4.384 4.640 0.051 0.000 0.197 81 D C 2.234 178.593 176.300 0.098 0.000 0.987 81 D CA 3.265 57.309 54.000 0.073 0.000 0.829 81 D CB -0.385 40.448 40.800 0.054 0.000 0.961 81 D HN 0.616 8.901 8.370 0.076 0.131 0.460 82 Y N 1.214 121.519 120.300 0.010 0.000 2.181 82 Y HA -0.411 4.146 4.550 0.010 0.000 0.288 82 Y C 1.446 177.364 175.900 0.031 0.000 1.146 82 Y CA 3.303 61.413 58.100 0.017 0.000 1.164 82 Y CB 0.222 38.692 38.460 0.016 0.000 0.982 82 Y HN 0.015 8.321 8.280 0.243 0.120 0.515 83 R N -0.709 119.953 120.500 0.271 0.000 2.113 83 R HA -0.469 4.009 4.340 0.231 0.000 0.244 83 R C 2.457 178.751 176.300 -0.010 0.000 1.142 83 R CA 4.139 60.334 56.100 0.159 0.000 0.953 83 R CB -0.530 29.868 30.300 0.164 0.000 0.860 83 R HN 0.158 8.444 8.270 0.332 0.183 0.438 84 T N 0.884 115.434 114.554 -0.008 0.000 2.851 84 T HA -0.217 4.115 4.350 -0.030 0.000 0.262 84 T C 1.732 176.382 174.700 -0.083 0.000 1.043 84 T CA 4.178 66.258 62.100 -0.034 0.000 1.140 84 T CB 0.117 68.981 68.868 -0.006 0.000 0.872 84 T HN -0.601 7.657 8.240 0.032 0.001 0.446 85 R N 2.558 122.993 120.500 -0.108 0.000 2.073 85 R HA -0.235 4.054 4.340 -0.085 0.000 0.234 85 R C 2.301 178.476 176.300 -0.209 0.000 1.134 85 R CA 2.837 58.859 56.100 -0.130 0.000 0.952 85 R CB -1.124 29.116 30.300 -0.099 0.000 0.850 85 R HN 0.173 8.228 8.270 -0.077 0.169 0.433 86 V N 0.112 119.788 119.914 -0.398 0.000 2.591 86 V HA -0.334 3.608 4.120 -0.296 0.000 0.249 86 V C 1.467 177.422 176.094 -0.232 0.000 1.053 86 V CA 4.149 66.200 62.300 -0.415 0.000 1.068 86 V CB 0.035 31.358 31.823 -0.834 0.000 0.689 86 V HN 0.431 8.191 8.190 -0.526 0.114 0.462 87 L N 1.035 122.144 121.223 -0.190 0.000 2.093 87 L HA -0.190 4.095 4.340 -0.092 0.000 0.208 87 L C 0.983 177.807 176.870 -0.077 0.000 1.085 87 L CA 2.505 57.283 54.840 -0.103 0.000 0.755 87 L CB -0.764 41.254 42.059 -0.067 0.000 0.904 87 L HN -0.617 7.383 8.230 -0.222 0.097 0.435 88 K N -2.513 117.838 120.400 -0.081 0.000 2.211 88 K HA -0.230 4.064 4.320 -0.044 0.000 0.203 88 K C 2.110 178.677 176.600 -0.056 0.000 1.050 88 K CA 2.274 58.526 56.287 -0.057 0.000 0.945 88 K CB -0.395 32.075 32.500 -0.052 0.000 0.732 88 K HN 0.043 8.018 8.250 -0.101 0.214 0.451 89 I N -2.212 118.314 120.570 -0.074 0.000 2.364 89 I HA -0.216 3.925 4.170 -0.048 0.000 0.241 89 I C 1.222 177.308 176.117 -0.052 0.000 1.082 89 I CA 2.538 63.801 61.300 -0.062 0.000 1.401 89 I CB 0.745 38.700 38.000 -0.076 0.000 1.126 89 I HN -0.740 7.251 8.210 -0.100 0.159 0.429 90 S N 0.672 116.334 115.700 -0.063 0.000 3.983 90 S HA -0.019 4.429 4.470 -0.037 0.000 0.194 90 S C -1.264 173.311 174.600 -0.042 0.000 1.464 90 S CA -0.276 57.896 58.200 -0.048 0.000 1.021 90 S CB -0.840 62.329 63.200 -0.051 0.000 1.424 90 S HN 0.449 8.587 8.310 -0.087 0.120 0.473 91 E N 3.139 123.317 120.200 -0.035 0.000 1.774 91 E HA -0.130 4.305 4.350 -0.031 -0.104 0.265 91 E C -0.594 175.993 176.600 -0.023 0.000 1.207 91 E CA 0.085 56.468 56.400 -0.029 0.000 1.054 91 E CB -0.973 28.712 29.700 -0.025 0.000 1.074 91 E HN -0.567 7.702 8.360 -0.034 0.071 0.433 92 E N 4.057 124.243 120.200 -0.023 0.000 2.331 92 E HA 0.004 4.344 4.350 -0.017 0.000 0.272 92 E C -0.412 176.179 176.600 -0.016 0.000 1.036 92 E CA -0.037 56.351 56.400 -0.019 0.000 0.864 92 E CB 0.620 30.308 29.700 -0.020 0.000 1.035 92 E HN -0.379 7.939 8.360 -0.027 0.025 0.408 93 D N 2.337 122.729 120.400 -0.013 0.000 2.388 93 D HA 0.033 4.666 4.640 -0.011 0.000 0.208 93 D C 0.967 177.261 176.300 -0.011 0.000 1.035 93 D CA 1.673 55.667 54.000 -0.011 0.000 0.875 93 D CB 0.606 41.400 40.800 -0.011 0.000 0.984 93 D HN 0.221 8.583 8.370 -0.013 0.000 0.508 94 E N -0.948 119.246 120.200 -0.011 0.000 2.403 94 E HA 0.062 4.406 4.350 -0.010 0.000 0.188 94 E C 0.409 177.002 176.600 -0.011 0.000 1.056 94 E CA -0.156 56.238 56.400 -0.010 0.000 0.892 94 E CB -0.773 28.921 29.700 -0.010 0.000 1.049 94 E HN 0.367 8.720 8.360 -0.012 0.000 0.465 95 L N -0.849 120.366 121.223 -0.012 0.000 2.109 95 L HA -0.173 4.158 4.340 -0.016 0.000 0.207 95 L C 1.291 178.155 176.870 -0.011 0.000 1.086 95 L CA 2.306 57.137 54.840 -0.014 0.000 0.760 95 L CB 0.438 42.488 42.059 -0.015 0.000 0.910 95 L HN -0.535 7.594 8.230 -0.012 0.093 0.437 96 D N -3.616 116.778 120.400 -0.009 0.000 2.269 96 D HA -0.176 4.461 4.640 -0.006 0.000 0.208 96 D C -0.625 175.671 176.300 -0.006 0.000 0.963 96 D CA 1.558 55.554 54.000 -0.006 0.000 0.864 96 D CB -0.029 40.768 40.800 -0.005 0.000 0.936 96 D HN 0.084 8.449 8.370 -0.009 0.000 0.505 97 T N -2.651 111.899 114.554 -0.008 0.000 2.814 97 T HA -0.057 4.290 4.350 -0.006 0.000 0.297 97 T C 0.235 174.931 174.700 -0.008 0.000 0.956 97 T CA 0.217 62.312 62.100 -0.007 0.000 1.123 97 T CB 0.746 69.609 68.868 -0.008 0.000 0.902 97 T HN -0.440 7.657 8.240 -0.008 0.138 0.528 98 K N 3.124 123.520 120.400 -0.007 0.000 2.469 98 K HA 0.152 4.467 4.320 -0.008 0.000 0.201 98 K C -0.512 176.084 176.600 -0.006 0.000 1.028 98 K CA -1.204 55.079 56.287 -0.007 0.000 1.170 98 K CB -0.830 31.666 32.500 -0.006 0.000 0.874 98 K HN 0.364 8.610 8.250 -0.006 0.000 0.507 99 L N 0.007 121.226 121.223 -0.006 0.000 2.418 99 L HA -0.024 4.313 4.340 -0.005 0.000 0.274 99 L C 0.834 177.702 176.870 -0.003 0.000 1.135 99 L CA 0.728 55.565 54.840 -0.005 0.000 0.870 99 L CB -0.657 41.398 42.059 -0.007 0.000 1.154 99 L HN -0.341 7.793 8.230 -0.007 0.092 0.462 100 T N 2.197 116.750 114.554 -0.001 0.000 3.401 100 T HA -0.026 4.325 4.350 0.002 0.000 0.225 100 T C 0.585 175.291 174.700 0.009 0.000 0.961 100 T CA -0.018 62.084 62.100 0.003 0.000 1.429 100 T CB 0.736 69.605 68.868 0.002 0.000 1.213 100 T HN 0.016 8.255 8.240 -0.001 0.000 0.440 101 R N 1.760 122.268 120.500 0.012 0.000 2.870 101 R HA 0.159 4.518 4.340 0.031 0.000 0.254 101 R C -1.364 174.944 176.300 0.012 0.000 1.392 101 R CA -0.140 55.973 56.100 0.021 0.000 1.322 101 R CB -1.055 29.260 30.300 0.025 0.000 1.205 101 R HN 0.051 8.326 8.270 0.008 0.000 0.597 102 I N 4.205 124.778 120.570 0.005 0.000 2.555 102 I HA 0.401 4.565 4.170 -0.010 0.000 0.275 102 I C -1.400 174.699 176.117 -0.031 0.000 1.082 102 I CA -3.276 58.018 61.300 -0.011 0.000 1.167 102 I CB 1.457 39.449 38.000 -0.013 0.000 1.312 102 I HN -0.362 7.853 8.210 0.009 0.000 0.493 103 P HA 0.020 4.456 4.420 -0.161 -0.113 0.220 103 P C 0.159 177.386 177.300 -0.122 0.000 1.144 103 P CA 1.741 64.770 63.100 -0.119 0.000 0.800 103 P CB 0.346 31.973 31.700 -0.121 0.000 0.772 104 S N -5.499 110.156 115.700 -0.075 0.000 2.561 104 S HA -0.110 4.314 4.470 -0.076 0.000 0.225 104 S C -0.081 174.487 174.600 -0.054 0.000 0.977 104 S CA 0.938 59.100 58.200 -0.063 0.000 0.926 104 S CB 0.079 63.253 63.200 -0.043 0.000 0.769 104 S HN -0.050 8.176 8.310 -0.056 0.052 0.533 105 A N 1.016 123.805 122.820 -0.050 0.000 1.621 105 A HA 0.164 4.461 4.320 -0.038 0.000 0.212 105 A C -0.804 176.760 177.584 -0.033 0.000 1.760 105 A CA 0.489 52.504 52.037 -0.037 0.000 1.251 105 A CB 1.536 20.521 19.000 -0.025 0.000 1.168 105 A HN 0.155 8.084 8.150 -0.053 0.189 0.463 106 K N 0.400 120.785 120.400 -0.025 0.000 2.237 106 K HA 0.061 4.378 4.320 -0.004 0.000 0.270 106 K C -0.818 175.778 176.600 -0.007 0.000 1.015 106 K CA -0.892 55.390 56.287 -0.008 0.000 0.949 106 K CB 0.698 33.200 32.500 0.003 0.000 0.976 106 K HN 0.038 8.207 8.250 -0.024 0.066 0.472 107 K N 2.506 122.923 120.400 0.027 0.000 2.258 107 K HA 0.060 4.378 4.320 -0.004 0.000 0.284 107 K C -0.073 176.654 176.600 0.211 0.000 1.051 107 K CA -0.626 55.710 56.287 0.082 0.000 0.923 107 K CB 0.272 32.833 32.500 0.102 0.000 1.046 107 K HN 0.174 8.441 8.250 0.029 0.000 0.474 108 Y N 4.842 125.138 120.300 -0.006 0.000 2.394 108 Y HA -0.086 4.461 4.550 -0.006 0.000 0.351 108 Y C -0.047 175.850 175.900 -0.005 0.000 1.272 108 Y CA -1.948 56.149 58.100 -0.006 0.000 1.508 108 Y CB 0.310 38.767 38.460 -0.005 0.000 1.369 108 Y HN 0.293 8.685 8.280 0.186 0.000 0.639 109 K N -1.095 119.297 120.400 -0.013 0.000 2.397 109 K HA 0.060 4.318 4.320 -0.102 0.000 0.202 109 K C -0.716 175.701 176.600 -0.306 0.000 1.022 109 K CA -0.715 55.493 56.287 -0.131 0.000 1.141 109 K CB -0.417 32.050 32.500 -0.055 0.000 0.857 109 K HN 0.334 8.609 8.250 0.042 0.000 0.514 110 D N -1.432 118.577 120.400 -0.652 0.000 2.178 110 D HA -0.189 4.250 4.640 -0.335 0.000 0.201 110 D C 0.300 176.294 176.300 -0.510 0.000 0.980 110 D CA 1.579 55.206 54.000 -0.621 0.000 0.842 110 D CB -0.114 40.194 40.800 -0.820 0.000 0.948 110 D HN -0.094 7.642 8.370 -0.925 0.079 0.472 111 I N -0.131 120.078 120.570 -0.602 0.000 2.428 111 I HA -0.112 3.935 4.170 -0.204 0.000 0.289 111 I C -0.532 175.495 176.117 -0.150 0.000 1.019 111 I CA -0.165 60.977 61.300 -0.265 0.000 1.351 111 I CB 1.017 38.945 38.000 -0.119 0.000 1.412 111 I HN -0.671 6.976 8.210 -0.902 0.022 0.513 112 I N 6.592 127.107 120.570 -0.091 0.000 2.308 112 I HA -0.056 4.074 4.170 -0.068 0.000 0.293 112 I C -0.352 175.744 176.117 -0.034 0.000 1.078 112 I CA -0.971 60.293 61.300 -0.060 0.000 1.292 112 I CB -2.077 35.895 38.000 -0.047 0.000 1.423 112 I HN 0.249 8.410 8.210 -0.081 0.000 0.493 113 R N 7.931 128.414 120.500 -0.028 0.000 2.204 113 R HA 0.250 4.586 4.340 -0.007 0.000 0.341 113 R C -0.501 175.794 176.300 -0.010 0.000 1.035 113 R CA -1.531 54.562 56.100 -0.011 0.000 0.887 113 R CB -0.661 29.637 30.300 -0.003 0.000 1.114 113 R HN 0.143 8.391 8.270 -0.036 0.000 0.473 114 Q N 5.396 125.192 119.800 -0.007 0.000 2.267 114 Q HA 0.295 4.631 4.340 -0.007 0.000 0.255 114 Q C -0.623 175.376 176.000 -0.002 0.000 0.923 114 Q CA -1.346 54.454 55.803 -0.005 0.000 0.925 114 Q CB 0.345 29.080 28.738 -0.005 0.000 1.195 114 Q HN 0.166 8.432 8.270 -0.006 0.000 0.417 115 P HA 0.048 4.470 4.420 0.003 0.000 0.240 115 P C -0.236 177.065 177.300 0.003 0.000 1.190 115 P CA 0.342 63.443 63.100 0.002 0.000 0.781 115 P CB 0.584 32.285 31.700 0.002 0.000 0.931 116 S N 0.954 116.655 115.700 0.001 0.000 2.701 116 S HA -0.020 4.452 4.470 0.003 0.000 0.317 116 S C -0.746 173.855 174.600 0.002 0.000 1.149 116 S CA 0.325 58.526 58.200 0.002 0.000 1.052 116 S CB -0.317 62.883 63.200 0.001 0.000 1.257 116 S HN -0.174 8.086 8.310 -0.000 0.050 0.532 117 E N 7.026 127.228 120.200 0.003 0.000 1.791 117 E HA -0.056 4.296 4.350 0.003 0.000 0.263 117 E C -0.188 176.414 176.600 0.003 0.000 1.213 117 E CA 0.007 56.409 56.400 0.003 0.000 0.991 117 E CB -0.632 29.070 29.700 0.004 0.000 1.068 117 E HN 0.082 8.444 8.360 0.004 0.000 0.417 118 E N 3.368 123.569 120.200 0.002 0.000 2.472 118 E HA -0.207 4.144 4.350 0.002 0.000 0.200 118 E C 0.552 177.153 176.600 0.002 0.000 1.046 118 E CA 1.729 58.130 56.400 0.002 0.000 0.871 118 E CB 0.007 29.708 29.700 0.001 0.000 0.806 118 E HN -0.156 8.184 8.360 0.002 0.021 0.533 119 E N -0.918 119.283 120.200 0.002 0.000 2.021 119 E HA -0.167 4.184 4.350 0.002 0.000 0.189 119 E C 1.531 178.133 176.600 0.002 0.000 0.980 119 E CA 2.258 58.660 56.400 0.002 0.000 0.803 119 E CB 0.129 29.830 29.700 0.002 0.000 0.766 119 E HN -0.122 8.166 8.360 0.002 0.073 0.449 120 I N -5.856 114.715 120.570 0.002 0.000 3.812 120 I HA 0.062 4.233 4.170 0.002 0.000 0.319 120 I C 0.909 177.028 176.117 0.003 0.000 1.353 120 I CA 0.181 61.482 61.300 0.003 0.000 1.170 120 I CB -0.476 37.526 38.000 0.003 0.000 1.057 120 I HN -0.606 7.605 8.210 0.003 0.000 0.411 121 I N 2.447 123.018 120.570 0.003 0.000 2.928 121 I HA -0.266 3.906 4.170 0.004 0.000 0.266 121 I C 0.322 176.441 176.117 0.003 0.000 1.234 121 I CA 1.553 62.855 61.300 0.003 0.000 1.483 121 I CB -0.205 37.797 38.000 0.003 0.000 1.097 121 I HN -0.231 7.776 8.210 0.003 0.204 0.455 122 K N -1.551 118.851 120.400 0.003 0.000 2.525 122 K HA -0.117 4.205 4.320 0.003 0.000 0.192 122 K C 0.463 177.065 176.600 0.003 0.000 1.029 122 K CA 1.549 57.837 56.287 0.003 0.000 1.029 122 K CB -0.564 31.938 32.500 0.002 0.000 0.814 122 K HN -0.340 7.868 8.250 0.002 0.044 0.503 123 L N -0.510 120.714 121.223 0.003 0.000 2.558 123 L HA 0.013 4.355 4.340 0.003 0.000 0.225 123 L C 0.022 176.894 176.870 0.004 0.000 1.128 123 L CA -0.104 54.738 54.840 0.003 0.000 0.868 123 L CB 0.791 42.852 42.059 0.003 0.000 1.006 123 L HN -0.678 7.483 8.230 0.003 0.070 0.454 124 A N 0.330 123.152 122.820 0.004 0.000 2.401 124 A HA 0.207 4.530 4.320 0.005 0.000 0.259 124 A C -2.061 175.525 177.584 0.004 0.000 1.103 124 A CA -1.598 50.441 52.037 0.004 0.000 0.789 124 A CB -0.041 18.962 19.000 0.005 0.000 1.035 124 A HN -0.696 7.405 8.150 0.004 0.051 0.491 125 P HA 0.400 4.822 4.420 0.004 0.000 0.212 125 P C -2.454 174.849 177.300 0.004 0.000 1.860 125 P CA -1.822 61.280 63.100 0.004 0.000 1.135 125 P CB -0.519 31.183 31.700 0.004 0.000 1.801 126 P HA 0.186 4.609 4.420 0.005 0.000 0.275 126 P C -1.307 175.995 177.300 0.004 0.000 1.228 126 P CA -1.639 61.464 63.100 0.004 0.000 0.786 126 P CB 0.097 31.799 31.700 0.004 0.000 0.927 127 P HA 0.077 4.499 4.420 0.004 0.000 0.235 127 P C -1.405 175.897 177.300 0.004 0.000 1.725 127 P CA -0.781 62.322 63.100 0.004 0.000 0.894 127 P CB -1.011 30.692 31.700 0.005 0.000 1.704 128 K N 1.271 121.673 120.400 0.004 0.000 2.234 128 K HA -0.029 4.293 4.320 0.004 0.000 0.282 128 K C -0.287 176.315 176.600 0.003 0.000 1.039 128 K CA -0.376 55.913 56.287 0.004 0.000 0.928 128 K CB 0.941 33.443 32.500 0.003 0.000 1.039 128 K HN -0.477 7.670 8.250 0.004 0.105 0.470 129 K N 4.274 124.676 120.400 0.003 0.000 2.379 129 K HA -0.039 4.282 4.320 0.003 0.000 0.284 129 K C 0.304 176.906 176.600 0.003 0.000 1.044 129 K CA 0.002 56.291 56.287 0.003 0.000 0.974 129 K CB 0.282 32.783 32.500 0.003 0.000 0.962 129 K HN 0.353 8.605 8.250 0.003 0.000 0.474 130 A N 0.000 122.821 122.820 0.002 0.000 2.254 130 A HA 0.000 4.321 4.320 0.002 0.000 0.244 130 A CA 0.000 52.038 52.037 0.002 0.000 0.836 130 A CB 0.000 19.001 19.000 0.002 0.000 0.831 130 A HN 0.000 8.151 8.150 0.002 0.000 0.486