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 1ahm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 Q N -3.069 116.723 119.800 -0.012 0.000 2.990 2 Q HA 0.269 4.696 4.340 0.004 -0.084 0.255 2 Q C -0.654 175.340 176.000 -0.011 0.000 1.040 2 Q CA -1.287 54.515 55.803 -0.003 0.000 0.897 2 Q CB 2.220 30.959 28.738 0.003 0.000 1.429 2 Q HN -0.085 8.175 8.270 -0.017 0.000 0.497 3 V N -4.200 115.717 119.914 0.006 0.000 3.084 3 V HA 0.338 4.424 4.120 -0.057 0.000 0.311 3 V C -1.015 175.093 176.094 0.025 0.000 1.311 3 V CA -2.558 59.742 62.300 -0.000 0.000 1.062 3 V CB 2.197 34.048 31.823 0.047 0.000 1.113 3 V HN 0.033 8.234 8.190 0.019 0.000 0.468 4 D N 0.537 120.968 120.400 0.052 0.000 2.895 4 D HA 0.153 4.818 4.640 0.041 0.000 0.258 4 D C -0.283 176.056 176.300 0.065 0.000 1.311 4 D CA -0.571 53.465 54.000 0.059 0.000 0.843 4 D CB -0.368 40.478 40.800 0.076 0.000 1.055 4 D HN 0.229 8.728 8.370 0.075 -0.084 0.486 5 V N -6.079 113.872 119.914 0.062 0.000 3.367 5 V HA -0.289 3.935 4.120 0.064 -0.066 0.304 5 V C 0.840 176.955 176.094 0.034 0.000 1.131 5 V CA -0.149 62.183 62.300 0.055 0.000 1.233 5 V CB 0.177 32.032 31.823 0.054 0.000 1.021 5 V HN -0.737 7.412 8.190 0.060 0.077 0.497 6 K N 3.572 123.985 120.400 0.022 0.000 3.192 6 K HA 0.017 4.345 4.320 0.013 0.000 0.269 6 K C -1.107 175.490 176.600 -0.004 0.000 1.270 6 K CA -1.091 55.202 56.287 0.009 0.000 1.249 6 K CB -1.850 30.651 32.500 0.002 0.000 1.528 6 K HN -0.253 8.010 8.250 0.022 0.000 0.360 7 D N -2.102 118.298 120.400 0.001 0.000 2.505 7 D HA -0.306 4.541 4.640 -0.019 -0.218 0.229 7 D C 0.515 176.797 176.300 -0.029 0.000 1.215 7 D CA 1.036 55.028 54.000 -0.013 0.000 0.880 7 D CB 0.066 40.866 40.800 -0.001 0.000 1.228 7 D HN -0.430 7.857 8.370 0.012 0.090 0.497 8 c N -2.509 116.059 118.600 -0.054 0.000 3.607 8 c HA 0.189 4.732 4.570 -0.045 0.000 0.304 8 c C -0.467 173.568 174.090 -0.091 0.000 2.634 8 c CA -1.777 54.515 56.329 -0.062 0.000 1.594 8 c CB 0.094 42.567 42.510 -0.062 0.000 3.304 8 c HN 0.027 8.137 8.230 -0.070 0.078 0.392 9 A N 0.790 123.549 122.820 -0.101 0.000 2.261 9 A HA -0.039 4.197 4.320 -0.205 -0.039 0.275 9 A C -0.030 177.502 177.584 -0.087 0.000 1.246 9 A CA 0.341 52.294 52.037 -0.140 0.000 0.810 9 A CB 0.843 19.767 19.000 -0.126 0.000 1.168 9 A HN -0.582 7.522 8.150 -0.077 0.000 0.506 10 N N -0.143 118.509 118.700 -0.081 0.000 2.036 10 N HA -0.278 4.433 4.740 -0.049 0.000 0.195 10 N C -0.175 175.320 175.510 -0.025 0.000 1.037 10 N CA 2.848 55.870 53.050 -0.046 0.000 0.855 10 N CB 0.489 38.958 38.487 -0.031 0.000 1.033 10 N HN 0.142 8.459 8.380 -0.106 0.000 0.423 11 N N -6.060 112.632 118.700 -0.013 0.000 3.866 11 N HA -0.058 4.680 4.740 -0.003 0.000 0.109 11 N C -1.620 173.898 175.510 0.013 0.000 0.818 11 N CA 0.723 53.772 53.050 -0.001 0.000 3.335 11 N CB -2.085 36.401 38.487 -0.002 0.000 1.201 11 N HN 0.099 8.473 8.380 -0.010 0.000 0.816 12 E N -2.481 117.734 120.200 0.026 0.000 2.744 12 E HA -0.009 4.359 4.350 0.030 0.000 0.210 12 E C -1.014 175.623 176.600 0.062 0.000 0.950 12 E CA -0.546 55.878 56.400 0.039 0.000 1.282 12 E CB 0.789 30.514 29.700 0.042 0.000 1.123 12 E HN 0.050 8.425 8.360 0.025 0.000 0.544 13 I N -0.755 119.859 120.570 0.074 0.000 3.055 13 I HA -0.324 4.031 4.170 0.175 -0.080 0.308 13 I C 0.851 177.011 176.117 0.073 0.000 1.224 13 I CA 1.476 62.843 61.300 0.111 0.000 1.443 13 I CB 0.453 38.515 38.000 0.103 0.000 1.318 13 I HN -0.371 7.871 8.210 0.054 0.000 0.577 14 K N 4.758 125.199 120.400 0.069 0.000 2.352 14 K HA 0.002 4.341 4.320 0.032 0.000 0.194 14 K C -0.437 176.183 176.600 0.032 0.000 1.038 14 K CA 0.339 56.648 56.287 0.037 0.000 1.023 14 K CB 0.713 33.225 32.500 0.020 0.000 0.840 14 K HN 0.353 8.656 8.250 0.088 0.000 0.519 15 K N -1.396 119.031 120.400 0.045 0.000 2.592 15 K HA 0.142 4.479 4.320 0.028 0.000 0.259 15 K C -2.727 173.902 176.600 0.049 0.000 0.937 15 K CA 0.273 56.581 56.287 0.034 0.000 0.874 15 K CB 3.693 36.204 32.500 0.018 0.000 1.339 15 K HN -0.552 7.738 8.250 0.066 0.000 0.425 16 V N 3.017 122.955 119.914 0.040 0.000 2.445 16 V HA 0.198 4.489 4.120 0.057 -0.136 0.283 16 V C -2.085 174.027 176.094 0.030 0.000 1.014 16 V CA -0.486 61.842 62.300 0.046 0.000 0.852 16 V CB 1.619 33.470 31.823 0.048 0.000 1.021 16 V HN 0.415 8.624 8.190 0.030 0.000 0.435 17 M N 5.780 125.394 119.600 0.023 0.000 2.421 17 M HA 0.288 4.778 4.480 0.017 0.000 0.287 17 M C -2.225 174.074 176.300 -0.001 0.000 1.183 17 M CA -0.684 54.623 55.300 0.011 0.000 0.916 17 M CB 3.894 36.494 32.600 0.001 0.000 1.701 17 M HN -0.128 8.177 8.290 0.024 0.000 0.470 18 V N 1.458 121.378 119.914 0.011 0.000 2.495 18 V HA 0.200 4.470 4.120 -0.094 -0.207 0.298 18 V C -0.808 175.297 176.094 0.017 0.000 1.031 18 V CA -2.244 60.050 62.300 -0.011 0.000 0.871 18 V CB 2.466 34.341 31.823 0.086 0.000 0.988 18 V HN 0.118 8.323 8.190 0.025 0.000 0.432 19 D N 7.573 127.955 120.400 -0.029 0.000 2.545 19 D HA -0.062 4.588 4.640 0.017 0.000 0.227 19 D C -0.373 176.021 176.300 0.156 0.000 1.150 19 D CA -0.226 53.790 54.000 0.027 0.000 1.046 19 D CB -0.432 40.358 40.800 -0.016 0.000 1.098 19 D HN -0.061 8.227 8.370 -0.137 0.000 0.502 20 G N 2.833 111.752 108.800 0.199 0.000 3.307 20 G HA2 -0.433 3.753 3.960 0.377 0.000 0.686 20 G HA3 -0.433 3.790 3.960 0.439 0.000 0.686 20 G C -1.560 173.616 174.900 0.460 0.000 0.983 20 G CA 0.005 45.336 45.100 0.386 0.000 0.804 20 G HN -0.098 8.242 8.290 0.131 0.028 0.531 21 c N 3.607 122.422 118.600 0.358 0.000 6.134 21 c HA -0.138 4.540 4.570 0.188 0.006 0.217 21 c C -2.314 171.943 174.090 0.278 0.000 0.540 21 c CA 0.703 57.203 56.329 0.285 0.000 2.358 21 c CB 0.422 43.185 42.510 0.422 0.000 1.344 21 c HN 0.538 8.975 8.230 0.346 0.000 0.315 22 H N 0.375 119.534 119.070 0.148 0.000 4.443 22 H HA -0.245 4.372 4.556 0.103 0.000 0.305 22 H C -1.551 173.830 175.328 0.088 0.000 0.701 22 H CA 0.794 56.902 56.048 0.101 0.000 0.852 22 H CB 0.518 30.320 29.762 0.067 0.000 1.134 22 H HN -0.041 8.357 8.280 0.196 0.000 0.326 23 G N 1.646 110.596 108.800 0.251 0.000 2.531 23 G HA2 0.164 4.217 3.960 0.155 0.000 0.313 23 G HA3 0.164 4.281 3.960 0.126 -0.081 0.313 23 G C -1.381 173.631 174.900 0.186 0.000 1.238 23 G CA -1.707 43.499 45.100 0.177 0.000 0.994 23 G HN 0.098 8.485 8.290 0.162 0.000 0.493 24 S N -1.446 114.321 115.700 0.111 0.000 4.159 24 S HA -0.508 3.998 4.470 0.059 0.000 0.539 24 S C -0.173 174.467 174.600 0.066 0.000 1.863 24 S CA 2.130 60.380 58.200 0.083 0.000 4.247 24 S CB -0.589 62.667 63.200 0.093 0.000 0.246 24 S HN 0.437 8.801 8.310 0.089 0.000 0.455 25 D N 2.824 123.256 120.400 0.054 0.000 2.243 25 D HA -0.049 4.588 4.640 -0.006 0.000 0.237 25 D C -1.417 174.884 176.300 0.002 0.000 1.364 25 D CA 0.141 54.133 54.000 -0.013 0.000 0.927 25 D CB -0.400 40.322 40.800 -0.130 0.000 1.216 25 D HN -0.477 7.944 8.370 0.086 0.000 0.517 26 P HA -0.077 4.379 4.420 0.061 0.000 0.256 26 P C -0.699 176.602 177.300 0.002 0.000 1.688 26 P CA -0.690 62.417 63.100 0.012 0.000 1.162 26 P CB -1.596 30.099 31.700 -0.009 0.000 1.870 27 c N 5.494 124.123 118.600 0.049 0.000 1.448 27 c HA -0.355 4.461 4.570 0.170 -0.144 0.480 27 c C -0.595 173.525 174.090 0.051 0.000 1.396 27 c CA -0.027 56.360 56.329 0.096 0.000 1.697 27 c CB -1.686 40.889 42.510 0.107 0.000 3.122 27 c HN -0.143 8.105 8.230 0.062 0.020 0.605 28 I N 8.138 128.730 120.570 0.036 0.000 2.396 28 I HA 0.108 4.362 4.170 -0.040 -0.108 0.292 28 I C -1.084 174.998 176.117 -0.059 0.000 0.999 28 I CA -0.221 61.059 61.300 -0.033 0.000 1.310 28 I CB 0.982 38.938 38.000 -0.074 0.000 1.404 28 I HN 0.079 8.326 8.210 0.062 0.000 0.496 29 I N -1.677 118.825 120.570 -0.113 0.000 3.237 29 I HA 0.272 4.481 4.170 -0.069 -0.081 0.308 29 I C -1.436 174.496 176.117 -0.309 0.000 1.093 29 I CA -2.805 58.421 61.300 -0.123 0.000 1.001 29 I CB 2.754 40.758 38.000 0.008 0.000 1.245 29 I HN 0.038 8.194 8.210 -0.090 0.000 0.485 30 H N 0.580 119.700 119.070 0.083 0.000 2.616 30 H HA 0.499 5.079 4.556 0.039 0.000 0.353 30 H C -0.090 175.232 175.328 -0.009 0.000 1.170 30 H CA -0.913 55.159 56.048 0.040 0.000 1.212 30 H CB 2.818 32.600 29.762 0.034 0.000 1.653 30 H HN 0.268 8.683 8.280 0.225 0.000 0.537 31 R N 0.335 120.891 120.500 0.093 0.000 2.589 31 R HA 0.142 4.418 4.340 -0.107 0.000 0.293 31 R C -0.264 176.013 176.300 -0.037 0.000 0.963 31 R CA -0.467 55.623 56.100 -0.017 0.000 0.905 31 R CB 0.925 31.233 30.300 0.013 0.000 1.144 31 R HN 0.301 8.648 8.270 0.127 0.000 0.459 32 G N -0.633 108.097 108.800 -0.116 0.000 2.179 32 G HA2 -0.353 3.853 3.960 -0.097 0.000 0.220 32 G HA3 -0.353 3.577 3.960 -0.050 0.000 0.220 32 G C -1.180 173.657 174.900 -0.105 0.000 0.990 32 G CA -0.150 44.895 45.100 -0.090 0.000 0.646 32 G HN 0.406 8.572 8.290 -0.207 0.000 0.517 33 K N -0.281 120.037 120.400 -0.137 0.000 2.422 33 K HA 0.439 4.701 4.320 -0.096 0.000 0.251 33 K C -2.589 173.913 176.600 -0.163 0.000 0.933 33 K CA -3.555 52.667 56.287 -0.108 0.000 0.798 33 K CB 2.590 35.061 32.500 -0.048 0.000 1.238 33 K HN -0.577 7.513 8.250 -0.174 0.055 0.428 34 P HA 0.157 4.625 4.420 -0.206 -0.172 0.259 34 P C -1.378 175.936 177.300 0.024 0.000 1.635 34 P CA -0.419 62.623 63.100 -0.096 0.000 1.199 34 P CB -1.364 30.306 31.700 -0.051 0.000 1.850 35 F N 5.248 125.158 119.950 -0.067 0.000 2.590 35 F HA -0.121 4.721 4.527 0.103 -0.253 0.389 35 F C -1.395 174.540 175.800 0.225 0.000 1.049 35 F CA 0.891 58.974 58.000 0.138 0.000 1.199 35 F CB 0.757 39.941 39.000 0.306 0.000 1.058 35 F HN -0.319 7.966 8.300 0.011 0.022 0.556 36 T N 8.584 122.730 114.554 -0.679 0.000 3.103 36 T HA 0.268 4.408 4.350 -0.656 -0.184 0.352 36 T C -0.432 173.944 174.700 -0.540 0.000 1.048 36 T CA -0.762 60.983 62.100 -0.592 0.000 1.175 36 T CB 0.683 69.437 68.868 -0.190 0.000 1.029 36 T HN -0.319 7.749 8.240 -0.416 -0.077 0.498 37 L N 3.887 124.686 121.223 -0.706 0.000 2.490 37 L HA 0.110 4.355 4.340 -0.159 0.000 0.274 37 L C -1.831 175.008 176.870 -0.051 0.000 1.201 37 L CA 0.435 55.146 54.840 -0.216 0.000 0.869 37 L CB 0.035 42.089 42.059 -0.007 0.000 1.123 37 L HN -0.203 7.300 8.230 -1.213 0.000 0.484 38 E N 3.423 123.620 120.200 -0.006 0.000 2.378 38 E HA 0.257 4.627 4.350 0.033 0.000 0.265 38 E C -1.413 175.231 176.600 0.073 0.000 0.932 38 E CA -1.381 55.035 56.400 0.027 0.000 0.795 38 E CB 4.308 34.008 29.700 -0.001 0.000 1.296 38 E HN -0.167 8.091 8.360 -0.005 0.099 0.438 39 A N 0.095 122.979 122.820 0.107 0.000 2.100 39 A HA 0.146 4.720 4.320 0.122 -0.181 0.249 39 A C -1.729 176.030 177.584 0.293 0.000 1.447 39 A CA 0.297 52.431 52.037 0.162 0.000 1.397 39 A CB 0.789 19.880 19.000 0.152 0.000 1.118 39 A HN 0.445 8.651 8.150 0.092 0.000 0.764 40 L N 0.715 122.042 121.223 0.173 0.000 2.474 40 L HA 0.100 4.373 4.340 -0.112 0.000 0.259 40 L C -0.894 176.121 176.870 0.242 0.000 1.232 40 L CA -0.357 54.517 54.840 0.056 0.000 0.821 40 L CB 0.416 42.462 42.059 -0.021 0.000 1.108 40 L HN 0.010 8.304 8.230 0.106 0.000 0.495 41 F N -7.270 112.700 119.950 0.034 0.000 2.770 41 F HA 0.179 4.698 4.527 -0.014 0.000 0.313 41 F C -2.324 173.488 175.800 0.019 0.000 1.154 41 F CA -1.537 56.450 58.000 -0.022 0.000 0.923 41 F CB 2.137 41.063 39.000 -0.122 0.000 1.301 41 F HN -0.140 7.830 8.300 -0.550 0.000 0.449 42 D N -0.344 120.154 120.400 0.163 0.000 2.481 42 D HA 0.129 4.821 4.640 0.088 0.000 0.246 42 D C -0.023 176.357 176.300 0.134 0.000 1.109 42 D CA -1.919 52.145 54.000 0.106 0.000 0.845 42 D CB 1.728 42.569 40.800 0.068 0.000 1.160 42 D HN 0.222 8.712 8.370 0.199 0.000 0.534 43 A N 4.633 127.550 122.820 0.162 0.000 2.572 43 A HA -0.173 4.223 4.320 0.126 0.000 0.256 43 A C 0.126 177.762 177.584 0.087 0.000 1.041 43 A CA 1.315 53.435 52.037 0.139 0.000 0.790 43 A CB 0.004 19.111 19.000 0.179 0.000 0.947 43 A HN 0.011 8.282 8.150 0.202 0.000 0.518 44 N N 2.821 121.558 118.700 0.061 0.000 2.159 44 N HA -0.046 4.720 4.740 0.043 0.000 0.217 44 N C -0.455 175.072 175.510 0.029 0.000 1.223 44 N CA -0.166 52.909 53.050 0.041 0.000 0.896 44 N CB 1.656 40.162 38.487 0.032 0.000 1.064 44 N HN 0.438 8.851 8.380 0.054 0.000 0.518 45 Q N 0.082 119.899 119.800 0.029 0.000 2.931 45 Q HA 0.064 4.413 4.340 0.014 0.000 0.198 45 Q C -1.827 174.190 176.000 0.028 0.000 1.137 45 Q CA -0.168 55.647 55.803 0.020 0.000 0.590 45 Q CB 1.245 29.990 28.738 0.012 0.000 4.856 45 Q HN -0.554 7.738 8.270 0.037 0.000 0.348 46 N N -1.811 116.905 118.700 0.027 0.000 2.785 46 N HA 0.137 4.899 4.740 0.035 0.000 0.224 46 N C -2.032 173.496 175.510 0.031 0.000 1.448 46 N CA -0.020 53.047 53.050 0.030 0.000 0.748 46 N CB 1.038 39.538 38.487 0.022 0.000 1.385 46 N HN 0.142 8.536 8.380 0.022 0.000 0.538 47 T N -0.259 114.320 114.554 0.041 0.000 3.237 47 T HA 0.103 4.474 4.350 0.035 0.000 0.319 47 T C -0.335 174.398 174.700 0.055 0.000 1.037 47 T CA -0.798 61.327 62.100 0.041 0.000 1.048 47 T CB 1.464 70.354 68.868 0.037 0.000 1.081 47 T HN -0.541 7.852 8.240 0.051 -0.123 0.455 48 K N 6.555 126.984 120.400 0.049 0.000 2.515 48 K HA -0.095 4.264 4.320 0.065 0.000 0.196 48 K C -0.102 176.537 176.600 0.065 0.000 1.038 48 K CA 1.230 57.551 56.287 0.056 0.000 0.967 48 K CB -0.299 32.227 32.500 0.043 0.000 0.780 48 K HN 0.384 8.658 8.250 0.040 0.000 0.483 49 T N -0.696 113.894 114.554 0.061 0.000 2.899 49 T HA -0.019 4.371 4.350 0.066 0.000 0.284 49 T C -1.291 173.460 174.700 0.085 0.000 1.004 49 T CA -1.316 60.823 62.100 0.065 0.000 1.043 49 T CB 1.213 70.110 68.868 0.048 0.000 1.013 49 T HN -0.618 7.577 8.240 0.052 0.076 0.518 50 A N 0.120 122.998 122.820 0.096 0.000 2.517 50 A HA 0.105 4.487 4.320 0.104 0.000 0.297 50 A C -2.558 175.091 177.584 0.108 0.000 1.050 50 A CA -0.863 51.247 52.037 0.122 0.000 0.694 50 A CB 2.851 21.968 19.000 0.196 0.000 1.277 50 A HN -0.147 8.056 8.150 0.088 0.000 0.400 51 K N 0.841 121.291 120.400 0.083 0.000 2.209 51 K HA 0.449 4.821 4.320 0.086 0.000 0.252 51 K C -1.323 175.323 176.600 0.078 0.000 1.062 51 K CA -2.385 53.945 56.287 0.072 0.000 1.003 51 K CB 2.961 35.483 32.500 0.036 0.000 1.495 51 K HN 0.192 8.391 8.250 0.064 0.089 0.641 52 I N -2.291 118.311 120.570 0.053 0.000 2.809 52 I HA 0.154 4.497 4.170 0.011 -0.166 0.301 52 I C -2.225 173.900 176.117 0.013 0.000 1.660 52 I CA 0.185 61.509 61.300 0.040 0.000 0.950 52 I CB 3.452 41.511 38.000 0.099 0.000 1.388 52 I HN 0.044 8.279 8.210 0.041 0.000 0.569 53 E N 1.875 122.066 120.200 -0.016 0.000 3.632 53 E HA 0.193 4.532 4.350 -0.017 0.000 0.149 53 E C -1.661 174.902 176.600 -0.061 0.000 0.970 53 E CA -0.561 55.821 56.400 -0.031 0.000 1.498 53 E CB 1.865 31.541 29.700 -0.040 0.000 1.095 53 E HN -0.088 8.256 8.360 -0.026 0.000 0.399 54 I N 0.025 120.552 120.570 -0.072 0.000 2.696 54 I HA -0.237 3.841 4.170 -0.154 0.000 0.284 54 I C -0.998 175.014 176.117 -0.175 0.000 1.129 54 I CA -1.251 59.955 61.300 -0.156 0.000 1.410 54 I CB 0.377 38.243 38.000 -0.224 0.000 1.399 54 I HN -0.361 7.823 8.210 -0.043 0.000 0.579 55 K N 3.155 123.421 120.400 -0.223 0.000 2.767 55 K HA 0.200 4.419 4.320 -0.169 0.000 0.286 55 K C -2.053 174.427 176.600 -0.200 0.000 1.177 55 K CA 0.023 56.202 56.287 -0.180 0.000 1.078 55 K CB 1.989 34.417 32.500 -0.119 0.000 1.358 55 K HN -0.218 7.878 8.250 -0.256 0.000 0.531 56 A N 5.695 128.371 122.820 -0.239 0.000 2.304 56 A HA 0.890 5.373 4.320 -0.160 -0.258 0.314 56 A C -2.087 175.391 177.584 -0.176 0.000 1.187 56 A CA -2.223 49.697 52.037 -0.195 0.000 0.810 56 A CB 2.852 21.730 19.000 -0.203 0.000 1.183 56 A HN 0.413 8.401 8.150 -0.270 0.000 0.487 57 S N 3.160 118.757 115.700 -0.172 0.000 2.429 57 S HA 0.162 4.525 4.470 -0.179 0.000 0.302 57 S C -1.462 172.971 174.600 -0.278 0.000 1.115 57 S CA -0.726 57.362 58.200 -0.188 0.000 1.095 57 S CB 1.225 64.341 63.200 -0.140 0.000 0.987 57 S HN -0.040 8.175 8.310 -0.158 0.000 0.474 58 L N 3.596 124.594 121.223 -0.376 0.000 2.286 58 L HA 0.240 4.218 4.340 -0.602 0.000 0.265 58 L C -1.045 175.519 176.870 -0.511 0.000 1.012 58 L CA -1.932 52.522 54.840 -0.643 0.000 0.818 58 L CB 4.336 45.728 42.059 -1.111 0.000 1.337 58 L HN -0.642 7.383 8.230 -0.324 0.011 0.438 59 D N 0.526 120.613 120.400 -0.522 0.000 2.498 59 D HA -0.078 4.483 4.640 -0.132 0.000 0.229 59 D C 0.255 176.495 176.300 -0.101 0.000 1.188 59 D CA 0.532 54.429 54.000 -0.172 0.000 1.028 59 D CB -1.471 39.356 40.800 0.044 0.000 1.087 59 D HN 0.126 8.045 8.370 -0.751 0.000 0.510 60 G N 3.845 112.563 108.800 -0.136 0.000 2.184 60 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.206 60 G HA3 -0.247 3.749 3.960 0.060 0.000 0.206 60 G C -0.633 174.193 174.900 -0.122 0.000 0.995 60 G CA 0.034 45.108 45.100 -0.044 0.000 0.651 60 G HN 0.062 8.222 8.290 -0.169 0.029 0.511 61 L N -0.203 120.817 121.223 -0.339 0.000 2.725 61 L HA 0.182 4.422 4.340 -0.167 0.000 0.270 61 L C -1.073 175.622 176.870 -0.291 0.000 1.422 61 L CA -0.313 54.313 54.840 -0.356 0.000 0.770 61 L CB 0.797 42.395 42.059 -0.768 0.000 1.081 61 L HN -0.898 6.878 8.230 -0.433 0.195 0.527 62 E N 1.674 121.764 120.200 -0.182 0.000 1.800 62 E HA -0.127 4.191 4.350 -0.181 -0.076 0.262 62 E C -0.828 175.714 176.600 -0.095 0.000 1.219 62 E CA -0.049 56.265 56.400 -0.143 0.000 1.051 62 E CB -1.309 28.333 29.700 -0.098 0.000 1.074 62 E HN 0.036 8.311 8.360 -0.143 0.000 0.433 63 I N 1.739 122.247 120.570 -0.104 0.000 2.416 63 I HA -0.057 4.115 4.170 0.004 0.000 0.288 63 I C -0.914 175.153 176.117 -0.084 0.000 1.051 63 I CA -0.273 60.998 61.300 -0.048 0.000 1.375 63 I CB 0.440 38.428 38.000 -0.020 0.000 1.407 63 I HN -0.223 7.879 8.210 -0.149 0.019 0.516 64 D N 7.095 127.475 120.400 -0.034 0.000 2.477 64 D HA 0.293 4.882 4.640 -0.086 0.000 0.234 64 D C -1.179 175.126 176.300 0.008 0.000 1.048 64 D CA -0.951 53.023 54.000 -0.043 0.000 0.959 64 D CB 4.244 45.026 40.800 -0.032 0.000 1.408 64 D HN -0.051 8.325 8.370 0.010 0.000 0.496 65 V N 0.820 120.735 119.914 0.000 0.000 2.546 65 V HA 0.275 4.462 4.120 0.111 0.000 0.260 65 V C -2.123 173.993 176.094 0.037 0.000 0.933 65 V CA -3.146 59.189 62.300 0.058 0.000 0.994 65 V CB 0.976 32.832 31.823 0.056 0.000 1.160 65 V HN 0.111 8.284 8.190 -0.029 0.000 0.523 66 P HA 0.101 4.525 4.420 0.006 0.000 0.274 66 P C -0.265 177.048 177.300 0.021 0.000 1.470 66 P CA -0.475 62.633 63.100 0.013 0.000 1.001 66 P CB -0.971 30.731 31.700 0.003 0.000 1.332 67 G N 3.539 112.357 108.800 0.029 0.000 2.424 67 G HA2 -0.350 3.638 3.960 0.046 0.000 0.290 67 G HA3 -0.350 3.624 3.960 0.024 0.000 0.290 67 G C -0.389 174.529 174.900 0.031 0.000 0.912 67 G CA 0.731 45.851 45.100 0.034 0.000 1.142 67 G HN -0.262 8.044 8.290 0.027 0.000 0.501 68 I N -0.582 120.015 120.570 0.045 0.000 2.244 68 I HA -0.169 3.979 4.170 -0.036 0.000 0.231 68 I C 0.454 176.558 176.117 -0.022 0.000 1.065 68 I CA 1.080 62.375 61.300 -0.008 0.000 1.358 68 I CB 0.173 38.174 38.000 0.000 0.000 1.130 68 I HN -0.405 7.851 8.210 0.076 -0.000 0.411 69 D N -1.794 118.633 120.400 0.045 0.000 2.390 69 D HA -0.123 4.538 4.640 0.035 0.000 0.236 69 D C 0.959 177.316 176.300 0.096 0.000 1.189 69 D CA 0.607 54.663 54.000 0.093 0.000 0.887 69 D CB 0.105 41.058 40.800 0.256 0.000 1.198 69 D HN -0.342 8.112 8.370 0.140 0.000 0.444 70 T N -3.841 110.771 114.554 0.097 0.000 3.023 70 T HA -0.226 4.159 4.350 0.059 0.000 0.266 70 T C -0.140 174.613 174.700 0.088 0.000 1.093 70 T CA 0.918 63.063 62.100 0.075 0.000 1.129 70 T CB 0.673 69.580 68.868 0.064 0.000 0.899 70 T HN 0.253 8.561 8.240 0.114 0.000 0.491 71 N N -1.158 117.615 118.700 0.120 0.000 3.211 71 N HA -0.021 4.839 4.740 0.115 -0.051 0.183 71 N C -1.540 174.080 175.510 0.183 0.000 1.447 71 N CA 0.180 53.306 53.050 0.127 0.000 0.840 71 N CB 0.178 38.726 38.487 0.101 0.000 1.611 71 N HN -0.580 7.848 8.380 0.142 0.038 0.610 72 A N -2.190 120.770 122.820 0.234 0.000 2.723 72 A HA -0.441 4.335 4.320 0.426 -0.200 0.305 72 A C -0.243 177.552 177.584 0.351 0.000 1.513 72 A CA 1.451 53.691 52.037 0.337 0.000 0.925 72 A CB -1.225 17.950 19.000 0.292 0.000 0.956 72 A HN -0.088 8.491 8.150 0.213 -0.301 0.508 73 c N -3.730 115.028 118.600 0.264 0.000 2.865 73 c HA 0.024 4.936 4.570 0.147 -0.255 0.280 73 c C 1.403 175.560 174.090 0.111 0.000 1.255 73 c CA -0.494 55.933 56.329 0.163 0.000 1.705 73 c CB -1.206 41.364 42.510 0.100 0.000 2.080 73 c HN 0.159 8.480 8.230 0.242 0.054 0.591 74 H N -0.907 118.173 119.070 0.016 0.000 2.456 74 H HA -0.270 4.174 4.556 -0.187 0.000 0.296 74 H C 0.859 175.946 175.328 -0.402 0.000 1.079 74 H CA 2.836 58.733 56.048 -0.252 0.000 1.322 74 H CB 0.179 29.675 29.762 -0.443 0.000 1.388 74 H HN 0.198 8.659 8.280 0.301 0.000 0.538 75 F N -6.124 113.884 119.950 0.097 0.000 2.315 75 F HA 0.009 4.528 4.527 -0.013 0.000 0.284 75 F C 0.498 176.243 175.800 -0.092 0.000 1.049 75 F CA 0.893 58.899 58.000 0.009 0.000 1.323 75 F CB 0.690 39.720 39.000 0.050 0.000 1.113 75 F HN -0.227 8.354 8.300 0.506 0.023 0.544 76 V N -4.767 115.220 119.914 0.121 0.000 4.862 76 V HA 0.228 4.182 4.120 -0.276 0.000 0.277 76 V C -0.669 175.311 176.094 -0.189 0.000 1.408 76 V CA -2.782 59.373 62.300 -0.242 0.000 0.789 76 V CB 1.129 32.489 31.823 -0.772 0.000 1.327 76 V HN -0.851 7.526 8.190 0.311 0.000 0.433 77 K N -2.261 117.960 120.400 -0.300 0.000 2.109 77 K HA 0.309 4.582 4.320 -0.078 0.000 0.243 77 K C 1.362 177.987 176.600 0.041 0.000 1.006 77 K CA -0.426 55.798 56.287 -0.105 0.000 0.917 77 K CB 1.180 33.615 32.500 -0.107 0.000 1.081 77 K HN -0.161 7.706 8.250 -0.639 0.000 0.468 78 c N -2.441 116.199 118.600 0.067 0.000 2.524 78 c HA 0.488 5.278 4.570 0.164 -0.121 0.284 78 c C -1.829 172.342 174.090 0.135 0.000 1.346 78 c CA -0.593 55.807 56.329 0.118 0.000 1.739 78 c CB -1.332 41.228 42.510 0.084 0.000 2.119 78 c HN 0.265 8.515 8.230 0.034 0.000 0.501 79 P HA 0.006 4.616 4.420 0.097 -0.132 0.281 79 P C -1.250 176.140 177.300 0.149 0.000 1.286 79 P CA 0.372 63.533 63.100 0.102 0.000 0.772 79 P CB 0.085 31.824 31.700 0.066 0.000 0.862 80 L N 4.594 125.918 121.223 0.169 0.000 2.296 80 L HA 0.218 4.748 4.340 0.317 0.000 0.193 80 L C 0.417 177.369 176.870 0.135 0.000 1.123 80 L CA 0.992 55.962 54.840 0.216 0.000 0.805 80 L CB 0.600 42.771 42.059 0.187 0.000 1.004 80 L HN 0.211 8.523 8.230 0.137 0.000 0.478 81 V N -2.149 117.820 119.914 0.092 0.000 2.994 81 V HA -0.448 3.761 4.120 0.050 -0.059 0.287 81 V C -0.873 175.261 176.094 0.066 0.000 2.464 81 V CA 1.961 64.299 62.300 0.064 0.000 2.170 81 V CB 0.182 32.038 31.823 0.056 0.000 1.557 81 V HN -0.601 7.664 8.190 0.086 -0.023 0.488 82 K N -0.039 120.391 120.400 0.050 0.000 2.994 82 K HA 0.190 4.781 4.320 0.055 -0.239 0.231 82 K C -0.299 176.328 176.600 0.045 0.000 1.174 82 K CA -0.353 55.962 56.287 0.047 0.000 1.221 82 K CB -1.215 31.305 32.500 0.033 0.000 1.166 82 K HN 0.028 8.303 8.250 0.042 0.000 0.453 83 G N 0.103 108.936 108.800 0.054 0.000 4.867 83 G HA2 0.081 4.063 3.960 0.036 0.000 0.258 83 G HA3 0.081 4.063 3.960 0.037 0.000 0.258 83 G C -1.921 173.009 174.900 0.050 0.000 0.999 83 G CA 0.629 45.755 45.100 0.043 0.000 0.797 83 G HN -0.453 7.785 8.290 0.067 0.092 0.505 84 Q N -1.549 118.294 119.800 0.071 0.000 2.472 84 Q HA 0.175 4.539 4.340 0.040 0.000 0.281 84 Q C -2.432 173.629 176.000 0.101 0.000 0.997 84 Q CA -0.920 54.929 55.803 0.076 0.000 0.828 84 Q CB 2.537 31.340 28.738 0.108 0.000 1.443 84 Q HN -0.388 7.930 8.270 0.080 0.000 0.390 85 Q N 0.688 120.522 119.800 0.056 0.000 2.297 85 Q HA 0.170 4.556 4.340 0.077 0.000 0.269 85 Q C -1.173 174.841 176.000 0.024 0.000 1.051 85 Q CA -0.883 54.947 55.803 0.045 0.000 0.869 85 Q CB 2.713 31.444 28.738 -0.012 0.000 1.346 85 Q HN 0.090 8.367 8.270 0.012 0.000 0.457 86 Y N -0.597 119.522 120.300 -0.303 0.000 2.833 86 Y HA 0.012 4.363 4.550 -0.331 0.000 0.319 86 Y C -2.006 173.632 175.900 -0.437 0.000 1.254 86 Y CA -0.191 57.610 58.100 -0.498 0.000 1.138 86 Y CB 3.954 41.671 38.460 -1.239 0.000 1.352 86 Y HN -0.108 8.148 8.280 -0.039 0.000 0.546 87 D N -5.108 115.134 120.400 -0.262 0.000 4.482 87 D HA -0.045 4.498 4.640 -0.163 0.000 0.178 87 D C -1.303 174.935 176.300 -0.103 0.000 1.148 87 D CA -0.145 53.753 54.000 -0.170 0.000 0.765 87 D CB 0.106 40.826 40.800 -0.133 0.000 1.544 87 D HN -0.143 8.078 8.370 -0.250 0.000 0.738 88 I N 0.073 120.621 120.570 -0.038 0.000 3.478 88 I HA -0.248 3.914 4.170 -0.013 0.000 0.206 88 I C -0.655 175.421 176.117 -0.068 0.000 1.374 88 I CA 1.508 62.822 61.300 0.024 0.000 0.959 88 I CB 0.775 38.922 38.000 0.245 0.000 1.603 88 I HN -0.220 7.928 8.210 -0.103 0.000 0.910 89 K N -2.760 117.498 120.400 -0.237 0.000 4.013 89 K HA 0.034 4.323 4.320 -0.053 0.000 0.473 89 K C -1.668 174.592 176.600 -0.566 0.000 1.041 89 K CA -0.368 55.789 56.287 -0.217 0.000 0.844 89 K CB 1.797 34.218 32.500 -0.132 0.000 1.583 89 K HN -0.352 7.640 8.250 -0.430 0.000 0.617 90 Y N -2.009 118.293 120.300 0.003 0.000 2.299 90 Y HA 0.089 4.683 4.550 0.075 0.000 0.327 90 Y C -1.330 174.564 175.900 -0.009 0.000 1.187 90 Y CA -0.029 58.089 58.100 0.029 0.000 1.378 90 Y CB 2.712 41.196 38.460 0.039 0.000 1.205 90 Y HN 0.072 8.339 8.280 -0.022 0.000 0.441 91 T N 0.414 115.064 114.554 0.158 0.000 2.914 91 T HA -0.014 4.335 4.350 -0.002 0.000 0.313 91 T C -0.714 174.217 174.700 0.385 0.000 1.137 91 T CA -0.762 61.422 62.100 0.139 0.000 0.946 91 T CB 1.405 70.338 68.868 0.108 0.000 1.558 91 T HN -0.114 8.211 8.240 0.141 0.000 0.565 92 W N 0.726 122.114 121.300 0.147 0.000 2.681 92 W HA -0.043 4.737 4.660 0.200 0.000 0.288 92 W C -2.545 174.071 176.519 0.161 0.000 1.080 92 W CA -0.942 56.539 57.345 0.226 0.000 1.067 92 W CB 0.788 30.518 29.460 0.450 0.000 0.819 92 W HN -0.003 8.353 8.180 0.293 0.000 0.276 93 N N 5.554 124.461 118.700 0.344 0.000 2.347 93 N HA -0.240 4.517 4.740 0.030 0.000 0.278 93 N C -2.132 173.294 175.510 -0.140 0.000 1.367 93 N CA 1.441 54.549 53.050 0.097 0.000 0.898 93 N CB 0.545 39.118 38.487 0.144 0.000 1.203 93 N HN 0.276 8.896 8.380 0.401 0.000 0.491 94 V N 6.402 126.102 119.914 -0.356 0.000 2.350 94 V HA 0.134 3.767 4.120 -0.813 0.000 0.276 94 V C -1.314 174.625 176.094 -0.258 0.000 1.028 94 V CA -3.391 58.551 62.300 -0.597 0.000 0.860 94 V CB 0.754 32.106 31.823 -0.785 0.000 0.990 94 V HN 0.007 8.052 8.190 -0.242 0.000 0.453 95 P HA 0.025 4.415 4.420 -0.050 0.000 0.200 95 P C 0.226 177.485 177.300 -0.069 0.000 1.204 95 P CA 0.919 63.982 63.100 -0.061 0.000 0.886 95 P CB 1.107 32.812 31.700 0.008 0.000 0.718 96 K N -3.648 116.730 120.400 -0.037 0.000 2.757 96 K HA 0.083 4.377 4.320 -0.043 0.000 0.201 96 K C -1.067 175.532 176.600 -0.001 0.000 1.495 96 K CA 0.208 56.481 56.287 -0.024 0.000 1.090 96 K CB 1.656 34.157 32.500 0.003 0.000 1.796 96 K HN -0.109 8.139 8.250 -0.004 0.000 0.523 97 I N -4.062 116.539 120.570 0.052 0.000 5.588 97 I HA -0.464 3.795 4.170 0.148 0.000 0.194 97 I C -2.275 173.897 176.117 0.091 0.000 1.813 97 I CA 0.303 61.675 61.300 0.121 0.000 1.983 97 I CB -1.912 36.208 38.000 0.200 0.000 3.358 97 I HN -0.257 7.985 8.210 0.053 0.000 0.182 98 A N -2.678 120.175 122.820 0.055 0.000 6.880 98 A HA -0.206 4.134 4.320 0.033 0.000 0.254 98 A C -2.450 175.162 177.584 0.047 0.000 2.140 98 A CA -0.141 51.922 52.037 0.044 0.000 0.766 98 A CB -0.833 18.192 19.000 0.042 0.000 0.986 98 A HN -0.319 7.791 8.150 0.042 0.064 0.395 99 P HA 0.033 4.469 4.420 0.027 0.000 0.281 99 P C -1.352 175.963 177.300 0.024 0.000 1.249 99 P CA -0.626 62.490 63.100 0.026 0.000 0.810 99 P CB 0.847 32.557 31.700 0.017 0.000 1.008 100 K N -2.558 117.851 120.400 0.015 0.000 7.323 100 K HA -0.352 4.093 4.320 -0.004 -0.127 0.689 100 K C -0.998 175.612 176.600 0.017 0.000 2.565 100 K CA 0.797 57.088 56.287 0.007 0.000 1.883 100 K CB -0.464 32.036 32.500 -0.000 0.000 1.982 100 K HN 0.201 8.439 8.250 0.008 0.017 0.295 101 S N -0.201 115.503 115.700 0.006 0.000 2.617 101 S HA 0.120 4.763 4.470 0.021 -0.160 0.283 101 S C 1.594 176.182 174.600 -0.019 0.000 1.189 101 S CA -1.622 56.577 58.200 -0.002 0.000 1.036 101 S CB 1.969 65.148 63.200 -0.035 0.000 1.014 101 S HN -0.131 8.175 8.310 -0.006 0.000 0.522 102 E N 1.606 121.792 120.200 -0.023 0.000 2.284 102 E HA -0.284 4.057 4.350 -0.016 0.000 0.200 102 E C -0.259 176.322 176.600 -0.032 0.000 1.008 102 E CA 1.784 58.169 56.400 -0.025 0.000 0.829 102 E CB 0.317 30.001 29.700 -0.027 0.000 0.744 102 E HN 0.479 8.827 8.360 -0.020 0.000 0.491 103 N N -5.657 113.016 118.700 -0.045 0.000 4.801 103 N HA -0.086 4.637 4.740 -0.029 0.000 0.197 103 N C -2.420 173.050 175.510 -0.067 0.000 1.147 103 N CA 0.283 53.308 53.050 -0.042 0.000 0.904 103 N CB 2.231 40.698 38.487 -0.032 0.000 1.550 103 N HN -0.762 7.530 8.380 -0.057 0.054 0.552 104 V N -1.508 118.374 119.914 -0.053 0.000 3.049 104 V HA 0.463 4.657 4.120 -0.129 -0.152 0.309 104 V C -1.679 174.377 176.094 -0.064 0.000 1.148 104 V CA -2.369 59.876 62.300 -0.090 0.000 0.990 104 V CB 3.190 34.948 31.823 -0.109 0.000 1.039 104 V HN 0.434 8.613 8.190 -0.019 0.000 0.430 105 V N 2.839 122.692 119.914 -0.103 0.000 2.674 105 V HA 0.184 4.220 4.120 -0.139 0.000 0.279 105 V C -2.059 173.960 176.094 -0.125 0.000 1.051 105 V CA -0.458 61.770 62.300 -0.120 0.000 0.912 105 V CB 2.216 33.973 31.823 -0.110 0.000 1.044 105 V HN 0.068 8.180 8.190 -0.130 0.000 0.464 106 V N 9.156 129.005 119.914 -0.109 0.000 2.333 106 V HA 0.297 4.366 4.120 -0.085 0.000 0.274 106 V C -0.570 175.471 176.094 -0.088 0.000 1.028 106 V CA -1.434 60.824 62.300 -0.071 0.000 0.851 106 V CB -0.569 31.262 31.823 0.013 0.000 1.000 106 V HN 0.674 8.796 8.190 -0.113 0.000 0.456 107 T N 7.501 121.990 114.554 -0.109 0.000 2.858 107 T HA 0.458 4.756 4.350 -0.088 0.000 0.285 107 T C -1.453 173.185 174.700 -0.104 0.000 1.052 107 T CA -2.299 59.739 62.100 -0.103 0.000 1.009 107 T CB 3.295 72.097 68.868 -0.111 0.000 1.241 107 T HN 0.255 8.416 8.240 -0.132 0.000 0.542 108 V N -2.137 117.725 119.914 -0.088 0.000 3.218 108 V HA -0.025 4.157 4.120 -0.095 -0.119 0.266 108 V C -2.054 173.990 176.094 -0.083 0.000 1.831 108 V CA -0.201 62.050 62.300 -0.081 0.000 0.997 108 V CB 3.132 34.927 31.823 -0.047 0.000 1.324 108 V HN 0.128 8.269 8.190 -0.082 0.000 0.469 109 K N 0.469 120.812 120.400 -0.095 0.000 2.848 109 K HA 0.008 4.381 4.320 -0.166 -0.153 0.308 109 K C -3.467 173.048 176.600 -0.142 0.000 1.197 109 K CA 0.444 56.654 56.287 -0.129 0.000 1.000 109 K CB 2.127 34.568 32.500 -0.098 0.000 1.360 109 K HN 0.046 8.248 8.250 -0.081 0.000 0.413 110 L N 4.033 125.119 121.223 -0.227 0.000 2.322 110 L HA 0.407 4.682 4.340 -0.108 0.000 0.281 110 L C -1.813 174.958 176.870 -0.166 0.000 1.014 110 L CA -1.607 53.106 54.840 -0.210 0.000 0.815 110 L CB 2.884 44.693 42.059 -0.417 0.000 1.247 110 L HN 0.031 7.965 8.230 -0.291 0.121 0.421 111 I N 2.977 123.498 120.570 -0.081 0.000 2.447 111 I HA 0.166 4.288 4.170 -0.080 0.000 0.287 111 I C -0.928 175.176 176.117 -0.020 0.000 1.023 111 I CA -1.190 60.075 61.300 -0.057 0.000 1.083 111 I CB 2.437 40.415 38.000 -0.037 0.000 1.245 111 I HN 0.171 8.354 8.210 -0.044 0.000 0.434 112 G N 5.285 114.073 108.800 -0.021 0.000 3.199 112 G HA2 0.034 4.012 3.960 0.031 0.000 0.184 112 G HA3 0.034 4.193 3.960 0.011 -0.193 0.184 112 G C -1.583 173.323 174.900 0.010 0.000 1.974 112 G CA 0.087 45.193 45.100 0.010 0.000 0.885 112 G HN -0.261 8.004 8.290 -0.042 0.000 0.575 113 D N -2.279 118.126 120.400 0.009 0.000 2.516 113 D HA 0.197 4.840 4.640 0.005 0.000 0.241 113 D C -0.562 175.740 176.300 0.002 0.000 1.246 113 D CA 1.025 55.029 54.000 0.008 0.000 0.808 113 D CB 1.118 41.927 40.800 0.015 0.000 1.147 113 D HN 0.086 8.462 8.370 0.009 0.000 0.527 114 N N -1.413 117.286 118.700 -0.002 0.000 2.516 114 N HA 0.214 4.953 4.740 -0.003 0.000 0.197 114 N C -0.014 175.487 175.510 -0.014 0.000 1.064 114 N CA 0.844 53.891 53.050 -0.005 0.000 0.866 114 N CB 2.205 40.691 38.487 -0.002 0.000 1.255 114 N HN 0.076 8.454 8.380 -0.003 0.000 0.447 115 G N -0.839 107.947 108.800 -0.023 0.000 2.519 115 G HA2 -0.117 3.824 3.960 -0.032 0.000 0.292 115 G HA3 -0.117 3.822 3.960 -0.034 0.000 0.292 115 G C -2.672 172.194 174.900 -0.057 0.000 1.507 115 G CA -0.164 44.915 45.100 -0.035 0.000 0.806 115 G HN -0.595 7.681 8.290 -0.023 0.000 0.523 116 V N 2.022 121.894 119.914 -0.069 0.000 2.486 116 V HA -0.258 3.906 4.120 -0.103 -0.105 0.290 116 V C -0.024 175.980 176.094 -0.151 0.000 0.991 116 V CA 0.731 62.967 62.300 -0.105 0.000 1.142 116 V CB 0.601 32.362 31.823 -0.104 0.000 0.926 116 V HN 0.114 8.269 8.190 -0.058 0.000 0.472 117 L N 8.051 129.157 121.223 -0.195 0.000 1.955 117 L HA -0.197 4.038 4.340 -0.174 0.000 0.213 117 L C 0.408 177.026 176.870 -0.420 0.000 1.072 117 L CA 3.290 57.967 54.840 -0.272 0.000 0.755 117 L CB 0.213 42.074 42.059 -0.330 0.000 0.888 117 L HN 0.035 8.090 8.230 -0.172 0.071 0.432 118 A N -7.219 115.225 122.820 -0.628 0.000 2.414 118 A HA 0.232 4.267 4.320 -0.474 0.000 0.278 118 A C -2.009 175.348 177.584 -0.378 0.000 1.228 118 A CA -1.751 49.887 52.037 -0.665 0.000 0.857 118 A CB 1.982 20.135 19.000 -1.412 0.000 1.389 118 A HN -0.788 6.997 8.150 -0.608 0.000 0.452 119 c N -2.524 115.913 118.600 -0.270 0.000 2.998 119 c HA 0.188 4.667 4.570 -0.153 0.000 0.351 119 c C -2.127 171.909 174.090 -0.090 0.000 1.169 119 c CA -0.414 55.821 56.329 -0.155 0.000 1.116 119 c CB 1.916 44.349 42.510 -0.127 0.000 1.392 119 c HN 0.215 8.285 8.230 -0.267 0.000 0.511 120 A N 5.031 127.815 122.820 -0.060 0.000 2.560 120 A HA 0.372 4.680 4.320 -0.020 0.000 0.300 120 A C -3.076 174.493 177.584 -0.024 0.000 1.062 120 A CA 0.673 52.696 52.037 -0.024 0.000 0.767 120 A CB 2.473 21.477 19.000 0.007 0.000 1.288 120 A HN -0.177 7.932 8.150 -0.068 0.000 0.396 121 I N -0.138 120.421 120.570 -0.018 0.000 2.582 121 I HA 0.415 4.697 4.170 -0.044 -0.137 0.292 121 I C -0.898 175.211 176.117 -0.013 0.000 1.066 121 I CA -0.751 60.529 61.300 -0.033 0.000 1.053 121 I CB 4.143 42.113 38.000 -0.050 0.000 1.241 121 I HN 0.083 8.288 8.210 -0.010 0.000 0.421 122 A N 5.123 127.931 122.820 -0.021 0.000 2.229 122 A HA 0.461 4.803 4.320 0.037 0.000 0.211 122 A C -0.625 176.943 177.584 -0.026 0.000 1.193 122 A CA -0.216 51.827 52.037 0.009 0.000 0.879 122 A CB 1.914 20.938 19.000 0.041 0.000 0.911 122 A HN 0.762 8.884 8.150 -0.047 0.000 0.492 123 T N 0.226 114.706 114.554 -0.123 0.000 2.553 123 T HA -0.451 3.587 4.350 -0.519 0.000 0.502 123 T C -1.216 173.353 174.700 -0.218 0.000 0.809 123 T CA 0.799 62.736 62.100 -0.272 0.000 2.657 123 T CB -2.162 66.683 68.868 -0.039 0.000 1.692 123 T HN -0.517 7.642 8.240 -0.135 0.000 0.515 124 H N 1.564 120.618 119.070 -0.027 0.000 1.452 124 H HA -0.437 4.294 4.556 -0.045 -0.202 0.090 124 H C 0.170 175.476 175.328 -0.036 0.000 2.193 124 H CA 1.390 57.416 56.048 -0.036 0.000 1.901 124 H CB -0.639 29.102 29.762 -0.034 0.000 2.257 124 H HN 0.255 8.137 8.280 -0.664 0.000 0.961 125 G N -2.470 106.398 108.800 0.113 0.000 2.352 125 G HA2 -0.089 3.928 3.960 0.033 0.000 0.303 125 G HA3 -0.089 3.905 3.960 0.004 -0.032 0.303 125 G C -3.129 171.770 174.900 -0.001 0.000 1.593 125 G CA -0.274 44.844 45.100 0.030 0.000 0.963 125 G HN -0.034 8.348 8.290 0.153 0.000 0.685 126 K N 0.911 121.300 120.400 -0.019 0.000 2.705 126 K HA 0.388 4.692 4.320 -0.027 0.000 0.238 126 K C -1.223 175.355 176.600 -0.038 0.000 0.996 126 K CA -1.313 54.957 56.287 -0.028 0.000 1.007 126 K CB 2.278 34.760 32.500 -0.029 0.000 1.206 126 K HN -0.323 7.914 8.250 -0.020 0.000 0.488 127 I N 2.970 123.520 120.570 -0.032 0.000 3.058 127 I HA -0.544 3.804 4.170 -0.052 -0.209 0.299 127 I C 0.199 176.295 176.117 -0.035 0.000 1.238 127 I CA 2.678 63.961 61.300 -0.028 0.000 1.423 127 I CB 0.283 38.299 38.000 0.027 0.000 1.330 127 I HN 0.467 8.658 8.210 -0.031 0.000 0.589 128 R N 3.587 124.053 120.500 -0.056 0.000 1.502 128 R HA -0.191 4.142 4.340 -0.011 0.000 0.019 128 R C -1.023 175.239 176.300 -0.064 0.000 0.927 128 R CA 1.028 57.105 56.100 -0.038 0.000 2.486 128 R CB -0.336 29.948 30.300 -0.027 0.000 0.395 128 R HN 0.703 8.921 8.270 -0.087 0.000 0.692 129 D N 0.000 120.348 120.400 -0.086 0.000 6.856 129 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 129 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 129 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 129 D HN 0.000 8.324 8.370 -0.077 0.000 0.683