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 2yui_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAD FGISAGQFVA VVWDKSSPVE ALKGLVDKLQ ALTGNEGRVS DATA SEQUENCE VENIKQLLQS AHKESSFDII LSGLVPGSTT LHSAEILAEI ARILRPGGCL DATA SEQUENCE FLKEPVETAV DNNSKVKTAS KLCSALTLSG LVEVKELQRE PLTPEEVQSV DATA SEQUENCE REHLGHESDN LLFVQITGKK PNFEVGSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.899 118.600 115.700 0.002 0.000 2.576 2 S HA 0.191 4.662 4.470 0.001 0.000 0.276 2 S C 0.082 174.683 174.600 0.002 0.000 1.339 2 S CA -0.368 57.833 58.200 0.002 0.000 1.039 2 S CB 0.922 64.124 63.200 0.002 0.000 0.902 2 S HN -0.030 8.282 8.310 0.002 0.000 0.516 3 S N 2.746 118.447 115.700 0.002 0.000 2.693 3 S HA 0.170 4.641 4.470 0.002 0.000 0.276 3 S C 0.537 175.138 174.600 0.002 0.000 1.192 3 S CA -0.067 58.134 58.200 0.002 0.000 0.994 3 S CB 0.890 64.090 63.200 0.001 0.000 1.012 3 S HN 0.171 8.481 8.310 0.001 0.000 0.550 4 G N 3.706 112.507 108.800 0.002 0.000 3.299 4 G HA2 -0.116 3.845 3.960 0.002 0.000 0.251 4 G HA3 -0.116 3.846 3.960 0.003 0.000 0.251 4 G C -1.427 173.475 174.900 0.003 0.000 1.741 4 G CA -0.221 44.880 45.100 0.003 0.000 1.151 4 G HN 0.433 8.724 8.290 0.002 0.000 0.561 5 S N 0.562 116.265 115.700 0.005 0.000 2.558 5 S HA 0.015 4.487 4.470 0.005 0.000 0.277 5 S C -1.424 173.181 174.600 0.008 0.000 1.143 5 S CA -0.147 58.057 58.200 0.006 0.000 0.865 5 S CB 1.809 65.012 63.200 0.006 0.000 1.102 5 S HN -0.109 8.204 8.310 0.005 0.000 0.454 6 S N 2.764 118.470 115.700 0.009 0.000 2.539 6 S HA 0.319 4.797 4.470 0.013 0.000 0.235 6 S C -0.960 173.649 174.600 0.015 0.000 1.326 6 S CA 0.439 58.646 58.200 0.012 0.000 1.183 6 S CB -0.179 63.027 63.200 0.010 0.000 1.073 6 S HN 0.326 8.640 8.310 0.008 0.000 0.480 7 G N 3.325 112.137 108.800 0.020 0.000 2.347 7 G HA2 -0.044 3.935 3.960 0.031 0.000 0.321 7 G HA3 -0.044 3.928 3.960 0.019 0.000 0.321 7 G C -2.135 172.779 174.900 0.024 0.000 1.412 7 G CA 0.433 45.547 45.100 0.024 0.000 0.990 7 G HN 0.141 8.443 8.290 0.021 0.000 0.637 8 M N 0.069 119.685 119.600 0.026 0.000 2.331 8 M HA 0.060 4.543 4.480 0.005 0.000 0.249 8 M C -1.778 174.522 176.300 -0.000 0.000 1.010 8 M CA 0.100 55.410 55.300 0.017 0.000 0.939 8 M CB 1.786 34.409 32.600 0.037 0.000 2.126 8 M HN -0.142 8.167 8.290 0.032 0.000 0.472 9 A N 5.398 128.198 122.820 -0.033 0.000 2.640 9 A HA 0.218 4.508 4.320 -0.049 0.000 0.282 9 A C -1.330 176.165 177.584 -0.149 0.000 1.357 9 A CA 0.227 52.224 52.037 -0.066 0.000 0.946 9 A CB -0.146 18.822 19.000 -0.053 0.000 1.065 9 A HN 0.404 8.535 8.150 -0.031 0.000 0.541 10 D N -2.207 118.087 120.400 -0.177 0.000 2.602 10 D HA 0.108 4.493 4.640 -0.424 0.000 0.284 10 D C 0.057 175.971 176.300 -0.644 0.000 1.065 10 D CA 0.672 54.461 54.000 -0.352 0.000 0.923 10 D CB 1.082 41.770 40.800 -0.186 0.000 1.373 10 D HN -0.111 8.101 8.370 -0.097 0.099 0.492 11 F N -3.956 115.905 119.950 -0.149 0.000 1.782 11 F HA 0.078 4.311 4.527 -0.490 0.000 0.237 11 F C -0.313 175.458 175.800 -0.048 0.000 1.253 11 F CA 0.235 58.097 58.000 -0.230 0.000 1.292 11 F CB 1.976 40.874 39.000 -0.170 0.000 1.978 11 F HN -0.613 7.674 8.300 -0.022 0.000 0.170 12 G N 1.750 110.692 108.800 0.238 0.000 2.970 12 G HA2 -0.236 3.801 3.960 0.128 0.000 0.249 12 G HA3 -0.236 3.847 3.960 0.206 0.000 0.249 12 G C -0.826 174.174 174.900 0.167 0.000 1.113 12 G CA -0.053 45.156 45.100 0.182 0.000 1.119 12 G HN 0.021 8.459 8.290 0.248 0.000 0.552 13 I N -0.258 120.378 120.570 0.110 0.000 2.689 13 I HA 0.117 4.330 4.170 0.072 0.000 0.299 13 I C -1.565 174.567 176.117 0.025 0.000 1.059 13 I CA -1.048 60.287 61.300 0.059 0.000 1.055 13 I CB 2.609 40.618 38.000 0.014 0.000 1.243 13 I HN -0.011 8.263 8.210 0.107 0.000 0.425 14 S N 4.571 120.271 115.700 0.000 0.000 2.638 14 S HA 0.302 4.767 4.470 -0.009 0.000 0.302 14 S C -0.719 173.850 174.600 -0.050 0.000 1.096 14 S CA -1.201 56.988 58.200 -0.019 0.000 0.953 14 S CB 1.932 65.121 63.200 -0.018 0.000 1.107 14 S HN -0.047 8.261 8.310 -0.003 0.000 0.503 15 A N 0.567 123.356 122.820 -0.052 0.000 2.454 15 A HA -0.006 4.267 4.320 -0.078 0.000 0.260 15 A C 0.636 178.152 177.584 -0.114 0.000 1.106 15 A CA 0.909 52.902 52.037 -0.073 0.000 0.780 15 A CB -0.650 18.320 19.000 -0.051 0.000 1.044 15 A HN 0.374 8.501 8.150 -0.037 0.000 0.498 16 G N 3.849 112.540 108.800 -0.181 0.000 2.699 16 G HA2 -0.220 3.585 3.960 -0.257 0.000 0.198 16 G HA3 -0.220 3.616 3.960 -0.206 0.000 0.198 16 G C -0.033 174.563 174.900 -0.506 0.000 1.033 16 G CA -0.250 44.688 45.100 -0.270 0.000 0.728 16 G HN 0.437 8.618 8.290 -0.181 0.000 0.484 17 Q N 0.697 120.257 119.800 -0.400 0.000 2.312 17 Q HA 0.123 4.085 4.340 -0.630 0.000 0.236 17 Q C -1.287 174.407 176.000 -0.511 0.000 0.965 17 Q CA -0.033 55.491 55.803 -0.465 0.000 0.894 17 Q CB 1.545 30.177 28.738 -0.178 0.000 1.225 17 Q HN -0.665 7.455 8.270 -0.250 0.000 0.478 18 F N -1.144 118.777 119.950 -0.048 0.000 2.420 18 F HA 0.127 4.629 4.527 -0.041 0.000 0.342 18 F C -0.202 175.656 175.800 0.096 0.000 1.113 18 F CA -0.738 57.232 58.000 -0.049 0.000 1.059 18 F CB 1.065 39.905 39.000 -0.266 0.000 1.128 18 F HN 0.204 8.350 8.300 -0.258 0.000 0.475 19 V N 1.809 121.896 119.914 0.289 0.000 2.581 19 V HA 0.782 5.257 4.120 0.250 -0.205 0.303 19 V C -1.462 174.804 176.094 0.287 0.000 1.041 19 V CA -1.800 60.641 62.300 0.234 0.000 0.907 19 V CB 2.752 34.618 31.823 0.072 0.000 0.994 19 V HN 0.131 8.475 8.190 0.257 0.000 0.442 20 A N 5.580 128.530 122.820 0.216 0.000 2.413 20 A HA 0.884 5.494 4.320 0.168 -0.190 0.307 20 A C -2.182 175.439 177.584 0.062 0.000 1.087 20 A CA -2.240 49.866 52.037 0.115 0.000 0.750 20 A CB 4.146 23.067 19.000 -0.131 0.000 1.296 20 A HN 0.294 8.553 8.150 0.182 0.000 0.423 21 V N 1.400 121.359 119.914 0.075 0.000 2.462 21 V HA 0.464 4.797 4.120 0.082 -0.165 0.288 21 V C -0.759 175.437 176.094 0.169 0.000 1.020 21 V CA -1.595 60.764 62.300 0.098 0.000 0.857 21 V CB 1.487 33.358 31.823 0.080 0.000 1.013 21 V HN -0.136 8.109 8.190 0.091 0.000 0.431 22 V N 8.047 128.044 119.914 0.138 0.000 2.546 22 V HA 0.493 4.956 4.120 0.145 -0.256 0.284 22 V C -0.256 175.972 176.094 0.224 0.000 1.050 22 V CA -0.422 61.959 62.300 0.135 0.000 0.981 22 V CB 0.960 32.807 31.823 0.040 0.000 0.990 22 V HN 0.612 8.863 8.190 0.102 0.000 0.474 23 W N 4.669 125.966 121.300 -0.004 0.000 2.929 23 W HA 0.727 5.389 4.660 0.003 0.000 0.345 23 W C -2.661 173.842 176.519 -0.028 0.000 1.151 23 W CA -2.823 54.517 57.345 -0.008 0.000 1.111 23 W CB 2.338 31.791 29.460 -0.010 0.000 1.449 23 W HN 0.023 8.160 8.180 -0.071 0.000 0.572 24 D N -0.985 119.456 120.400 0.068 0.000 2.477 24 D HA 0.179 4.593 4.640 -0.377 0.000 0.234 24 D C -1.061 175.243 176.300 0.007 0.000 1.048 24 D CA -2.076 51.841 54.000 -0.138 0.000 0.959 24 D CB 4.361 45.098 40.800 -0.104 0.000 1.408 24 D HN -0.228 8.304 8.370 0.270 0.000 0.496 25 K N 1.409 121.745 120.400 -0.107 0.000 2.034 25 K HA -0.170 4.229 4.320 0.132 0.000 0.225 25 K C -0.781 175.766 176.600 -0.088 0.000 1.190 25 K CA 1.385 57.660 56.287 -0.020 0.000 1.152 25 K CB -1.454 31.003 32.500 -0.071 0.000 1.300 25 K HN 0.392 8.527 8.250 -0.192 0.000 0.268 26 S N 0.531 116.214 115.700 -0.028 0.000 2.453 26 S HA 0.016 4.268 4.470 -0.362 0.000 0.185 26 S C -0.722 173.872 174.600 -0.011 0.000 0.794 26 S CA 0.122 58.208 58.200 -0.190 0.000 1.376 26 S CB 1.436 64.463 63.200 -0.290 0.000 0.954 26 S HN 0.435 8.790 8.310 0.133 0.035 0.339 27 S N 5.810 121.559 115.700 0.081 0.000 2.549 27 S HA 0.211 4.971 4.470 0.067 -0.250 0.286 27 S C -1.233 173.396 174.600 0.049 0.000 1.314 27 S CA -0.354 57.898 58.200 0.085 0.000 1.062 27 S CB -0.273 63.004 63.200 0.128 0.000 0.865 27 S HN -0.711 7.674 8.310 0.125 0.000 0.498 28 P HA -0.013 4.416 4.420 0.014 0.000 0.281 28 P C -0.863 176.400 177.300 -0.063 0.000 1.274 28 P CA -0.360 62.739 63.100 -0.002 0.000 0.794 28 P CB 0.367 32.070 31.700 0.006 0.000 1.201 29 V N -2.340 117.532 119.914 -0.070 0.000 3.307 29 V HA 0.013 4.021 4.120 -0.188 0.000 0.244 29 V C 1.524 177.563 176.094 -0.093 0.000 1.196 29 V CA 2.063 64.291 62.300 -0.119 0.000 1.132 29 V CB 0.622 32.382 31.823 -0.105 0.000 0.875 29 V HN 0.007 8.173 8.190 -0.041 0.000 0.468 30 E N 1.577 121.744 120.200 -0.056 0.000 2.028 30 E HA -0.217 4.106 4.350 -0.045 0.000 0.191 30 E C 2.124 178.698 176.600 -0.042 0.000 0.988 30 E CA 3.088 59.462 56.400 -0.042 0.000 0.799 30 E CB -0.514 29.171 29.700 -0.024 0.000 0.755 30 E HN 0.326 8.661 8.360 -0.042 0.000 0.447 31 A N -0.746 122.053 122.820 -0.036 0.000 1.978 31 A HA -0.168 4.140 4.320 -0.020 0.000 0.220 31 A C 2.046 179.605 177.584 -0.042 0.000 1.170 31 A CA 2.633 54.653 52.037 -0.028 0.000 0.636 31 A CB -0.677 18.313 19.000 -0.017 0.000 0.810 31 A HN 0.030 8.162 8.150 -0.031 0.000 0.448 32 L N -2.921 118.257 121.223 -0.075 0.000 2.217 32 L HA -0.149 4.143 4.340 -0.079 0.000 0.211 32 L C 1.442 178.256 176.870 -0.093 0.000 1.107 32 L CA 2.580 57.356 54.840 -0.106 0.000 0.783 32 L CB -0.454 41.481 42.059 -0.208 0.000 0.919 32 L HN -0.187 7.885 8.230 -0.085 0.107 0.442 33 K N -1.247 119.104 120.400 -0.082 0.000 2.148 33 K HA -0.285 3.991 4.320 -0.073 0.000 0.204 33 K C 2.372 178.948 176.600 -0.041 0.000 1.050 33 K CA 3.038 59.287 56.287 -0.063 0.000 0.942 33 K CB -0.293 32.174 32.500 -0.055 0.000 0.724 33 K HN -0.613 7.451 8.250 -0.081 0.137 0.446 34 G N -2.567 106.214 108.800 -0.032 0.000 2.595 34 G HA2 0.034 3.985 3.960 -0.015 0.000 0.213 34 G HA3 0.034 3.987 3.960 -0.012 0.000 0.213 34 G C 0.595 175.489 174.900 -0.009 0.000 1.141 34 G CA 0.835 45.925 45.100 -0.017 0.000 0.806 34 G HN -0.652 7.599 8.290 -0.035 0.018 0.530 35 L N 1.411 122.627 121.223 -0.013 0.000 2.127 35 L HA -0.248 4.106 4.340 0.023 0.000 0.211 35 L C 1.458 178.321 176.870 -0.011 0.000 1.089 35 L CA 2.832 57.672 54.840 0.001 0.000 0.757 35 L CB 0.184 42.242 42.059 -0.003 0.000 0.899 35 L HN -0.348 7.783 8.230 -0.024 0.084 0.434 36 V N -2.539 117.361 119.914 -0.023 0.000 2.488 36 V HA -0.389 3.715 4.120 -0.026 0.000 0.246 36 V C 1.816 177.900 176.094 -0.016 0.000 1.046 36 V CA 3.269 65.555 62.300 -0.023 0.000 1.053 36 V CB -1.112 30.696 31.823 -0.025 0.000 0.679 36 V HN -0.701 7.445 8.190 -0.030 0.025 0.458 37 D N 0.061 120.454 120.400 -0.012 0.000 2.178 37 D HA -0.266 4.371 4.640 -0.006 0.000 0.201 37 D C 2.386 178.686 176.300 0.000 0.000 0.980 37 D CA 3.492 57.489 54.000 -0.006 0.000 0.842 37 D CB -0.134 40.663 40.800 -0.005 0.000 0.948 37 D HN -0.329 7.941 8.370 -0.014 0.092 0.472 38 K N -1.351 119.054 120.400 0.007 0.000 2.062 38 K HA -0.201 4.137 4.320 0.030 0.000 0.205 38 K C 2.661 179.262 176.600 0.003 0.000 1.051 38 K CA 2.900 59.203 56.287 0.026 0.000 0.941 38 K CB 0.183 32.724 32.500 0.068 0.000 0.719 38 K HN -0.634 7.598 8.250 0.006 0.022 0.440 39 L N -1.540 119.658 121.223 -0.042 0.000 2.179 39 L HA -0.237 4.027 4.340 -0.125 0.000 0.208 39 L C 2.074 178.917 176.870 -0.045 0.000 1.096 39 L CA 2.601 57.385 54.840 -0.093 0.000 0.779 39 L CB -0.181 41.794 42.059 -0.141 0.000 0.922 39 L HN -0.768 7.440 8.230 -0.037 0.000 0.443 40 Q N -0.343 119.444 119.800 -0.022 0.000 2.170 40 Q HA -0.263 4.074 4.340 -0.004 0.000 0.203 40 Q C 2.708 178.704 176.000 -0.006 0.000 0.976 40 Q CA 2.942 58.740 55.803 -0.008 0.000 0.858 40 Q CB -0.445 28.291 28.738 -0.003 0.000 0.907 40 Q HN 0.438 8.594 8.270 -0.021 0.102 0.433 41 A N -1.923 120.895 122.820 -0.004 0.000 1.968 41 A HA -0.220 4.100 4.320 0.000 0.000 0.217 41 A C 1.483 179.067 177.584 -0.001 0.000 1.169 41 A CA 2.457 54.494 52.037 0.001 0.000 0.638 41 A CB -0.546 18.459 19.000 0.008 0.000 0.812 41 A HN -0.516 7.609 8.150 -0.004 0.022 0.446 42 L N -4.696 116.523 121.223 -0.006 0.000 2.095 42 L HA -0.237 4.105 4.340 0.003 0.000 0.204 42 L C 1.881 178.741 176.870 -0.018 0.000 1.080 42 L CA 1.952 56.788 54.840 -0.007 0.000 0.759 42 L CB 0.292 42.343 42.059 -0.012 0.000 0.914 42 L HN -0.831 7.263 8.230 -0.012 0.129 0.439 43 T N -6.342 108.199 114.554 -0.023 0.000 2.896 43 T HA -0.137 4.189 4.350 -0.041 0.000 0.263 43 T C 1.463 176.151 174.700 -0.020 0.000 1.050 43 T CA 1.256 63.340 62.100 -0.027 0.000 1.140 43 T CB 0.721 69.580 68.868 -0.016 0.000 0.877 43 T HN -0.292 7.934 8.240 -0.023 0.000 0.457 44 G N 2.852 111.646 108.800 -0.010 0.000 2.574 44 G HA2 -0.575 3.433 3.960 -0.003 0.000 0.301 44 G HA3 -0.575 3.379 3.960 -0.009 0.000 0.301 44 G C -0.125 174.774 174.900 -0.001 0.000 1.166 44 G CA 1.746 46.842 45.100 -0.006 0.000 0.971 44 G HN 0.268 8.435 8.290 -0.008 0.118 0.542 45 N N 3.948 122.646 118.700 -0.004 0.000 2.482 45 N HA 0.078 4.824 4.740 0.009 0.000 0.179 45 N C 1.373 176.884 175.510 0.002 0.000 1.039 45 N CA 0.935 53.986 53.050 0.002 0.000 0.884 45 N CB 0.476 38.963 38.487 0.001 0.000 1.113 45 N HN 0.224 8.598 8.380 -0.009 0.000 0.440 46 E N -0.106 120.083 120.200 -0.018 0.000 2.031 46 E HA -0.199 4.136 4.350 -0.025 0.000 0.193 46 E C 0.472 177.038 176.600 -0.057 0.000 0.994 46 E CA 1.613 57.989 56.400 -0.040 0.000 0.800 46 E CB 0.359 30.020 29.700 -0.066 0.000 0.752 46 E HN 0.014 8.361 8.360 -0.021 0.000 0.447 47 G N -3.455 105.308 108.800 -0.062 0.000 2.557 47 G HA2 0.169 4.076 3.960 -0.168 0.000 0.292 47 G HA3 0.169 4.131 3.960 -0.078 -0.049 0.292 47 G C -1.893 173.046 174.900 0.064 0.000 1.237 47 G CA -0.533 44.530 45.100 -0.061 0.000 0.978 47 G HN -0.474 7.785 8.290 -0.051 0.000 0.498 48 R N -3.589 117.003 120.500 0.153 0.000 2.604 48 R HA 0.236 4.633 4.340 0.095 0.000 0.270 48 R C -1.723 174.673 176.300 0.160 0.000 1.052 48 R CA -0.976 55.217 56.100 0.154 0.000 0.902 48 R CB 4.070 34.476 30.300 0.176 0.000 1.233 48 R HN -0.270 8.107 8.270 0.179 0.000 0.455 49 V N 4.554 124.532 119.914 0.108 0.000 2.333 49 V HA 0.675 5.121 4.120 0.141 -0.241 0.274 49 V C -0.058 176.111 176.094 0.126 0.000 1.028 49 V CA -0.798 61.567 62.300 0.109 0.000 0.851 49 V CB -0.303 31.551 31.823 0.052 0.000 1.000 49 V HN 0.370 8.608 8.190 0.080 0.000 0.456 50 S N 9.263 125.081 115.700 0.196 0.000 2.438 50 S HA 0.337 4.896 4.470 0.149 0.000 0.316 50 S C -1.313 173.391 174.600 0.173 0.000 1.084 50 S CA -0.922 57.400 58.200 0.203 0.000 1.107 50 S CB 1.120 64.510 63.200 0.317 0.000 0.981 50 S HN 0.603 9.067 8.310 0.257 0.000 0.466 51 V N 7.076 127.080 119.914 0.150 0.000 2.432 51 V HA 0.036 4.402 4.120 0.172 -0.143 0.275 51 V C -0.029 176.206 176.094 0.234 0.000 1.043 51 V CA -0.023 62.387 62.300 0.184 0.000 0.925 51 V CB 0.542 32.454 31.823 0.147 0.000 0.985 51 V HN 0.585 8.853 8.190 0.131 0.000 0.466 52 E N 6.913 127.240 120.200 0.212 0.000 2.393 52 E HA 0.292 4.722 4.350 0.133 0.000 0.265 52 E C -2.057 174.522 176.600 -0.035 0.000 0.941 52 E CA -1.780 54.682 56.400 0.103 0.000 0.801 52 E CB 3.763 33.459 29.700 -0.008 0.000 1.313 52 E HN -0.161 8.320 8.360 0.202 0.000 0.435 53 N N -0.981 117.589 118.700 -0.217 0.000 2.399 53 N HA 0.301 4.674 4.740 -0.834 -0.134 0.295 53 N C 0.428 175.737 175.510 -0.335 0.000 1.048 53 N CA -0.214 52.533 53.050 -0.506 0.000 0.886 53 N CB 1.831 39.988 38.487 -0.551 0.000 1.185 53 N HN 0.271 8.563 8.380 -0.147 0.000 0.487 54 I N 4.189 124.552 120.570 -0.344 0.000 2.394 54 I HA -0.399 3.670 4.170 -0.168 0.000 0.251 54 I C 0.678 176.668 176.117 -0.212 0.000 1.136 54 I CA 2.908 64.073 61.300 -0.226 0.000 1.425 54 I CB 0.255 38.126 38.000 -0.215 0.000 1.079 54 I HN -0.315 7.621 8.210 -0.456 0.000 0.425 55 K N -1.805 118.444 120.400 -0.252 0.000 2.167 55 K HA -0.224 3.997 4.320 -0.166 0.000 0.203 55 K C 2.343 178.841 176.600 -0.170 0.000 1.052 55 K CA 2.758 58.926 56.287 -0.197 0.000 0.956 55 K CB -0.474 31.903 32.500 -0.205 0.000 0.735 55 K HN 0.162 8.193 8.250 -0.329 0.022 0.451 56 Q N -1.090 118.593 119.800 -0.194 0.000 2.302 56 Q HA -0.056 4.205 4.340 -0.133 0.000 0.202 56 Q C 2.330 178.234 176.000 -0.159 0.000 0.936 56 Q CA 1.881 57.589 55.803 -0.159 0.000 0.886 56 Q CB -0.596 28.049 28.738 -0.156 0.000 0.986 56 Q HN -0.430 7.596 8.270 -0.244 0.097 0.487 57 L N 0.618 121.737 121.223 -0.172 0.000 2.127 57 L HA -0.276 3.934 4.340 -0.217 0.000 0.211 57 L C 1.439 178.228 176.870 -0.136 0.000 1.089 57 L CA 3.240 57.977 54.840 -0.171 0.000 0.757 57 L CB -0.289 41.682 42.059 -0.146 0.000 0.899 57 L HN 0.190 8.213 8.230 -0.185 0.095 0.434 58 L N -6.560 114.595 121.223 -0.114 0.000 2.131 58 L HA -0.203 4.443 4.340 -0.075 -0.351 0.206 58 L C 2.176 178.998 176.870 -0.081 0.000 1.087 58 L CA 2.004 56.793 54.840 -0.086 0.000 0.767 58 L CB -0.218 41.794 42.059 -0.078 0.000 0.917 58 L HN -0.755 7.373 8.230 -0.123 0.027 0.441 59 Q N -2.551 117.195 119.800 -0.090 0.000 2.187 59 Q HA -0.147 4.156 4.340 -0.062 0.000 0.199 59 Q C 1.194 177.145 176.000 -0.081 0.000 0.957 59 Q CA 1.959 57.716 55.803 -0.076 0.000 0.857 59 Q CB 0.860 29.553 28.738 -0.074 0.000 0.929 59 Q HN -0.287 7.830 8.270 -0.102 0.091 0.453 60 S N 0.172 115.803 115.700 -0.115 0.000 2.269 60 S HA 0.101 4.513 4.470 -0.097 0.000 0.194 60 S C -2.016 172.461 174.600 -0.205 0.000 1.547 60 S CA -0.815 57.301 58.200 -0.140 0.000 1.186 60 S CB 0.351 63.458 63.200 -0.155 0.000 1.069 60 S HN 0.232 8.354 8.310 -0.131 0.109 0.473 61 A N 4.344 127.089 122.820 -0.126 0.000 2.450 61 A HA -0.004 4.344 4.320 -0.134 -0.108 0.255 61 A C -0.232 177.321 177.584 -0.051 0.000 1.096 61 A CA 0.326 52.303 52.037 -0.099 0.000 0.778 61 A CB 0.558 19.536 19.000 -0.036 0.000 1.031 61 A HN -0.123 7.976 8.150 -0.085 0.000 0.494 62 H N 1.281 120.359 119.070 0.014 0.000 2.534 62 H HA 0.176 4.765 4.556 0.055 0.000 0.364 62 H C 0.511 175.876 175.328 0.060 0.000 1.328 62 H CA -1.074 55.009 56.048 0.058 0.000 1.415 62 H CB 1.499 31.329 29.762 0.113 0.000 1.573 62 H HN 0.074 8.356 8.280 0.003 0.000 0.601 63 K N 0.467 121.004 120.400 0.228 0.000 2.143 63 K HA -0.101 4.277 4.320 0.097 0.000 0.239 63 K C -0.556 176.116 176.600 0.119 0.000 1.048 63 K CA 0.337 56.696 56.287 0.120 0.000 0.867 63 K CB 0.794 33.332 32.500 0.064 0.000 1.088 63 K HN 0.308 8.705 8.250 0.244 0.000 0.510 64 E N -1.268 118.980 120.200 0.079 0.000 2.249 64 E HA 0.070 4.636 4.350 0.089 -0.162 0.280 64 E C -0.258 176.386 176.600 0.074 0.000 1.016 64 E CA 0.001 56.446 56.400 0.075 0.000 0.830 64 E CB 0.869 30.599 29.700 0.050 0.000 1.081 64 E HN 0.021 8.416 8.360 0.060 0.000 0.395 65 S N 3.558 119.314 115.700 0.093 0.000 3.698 65 S HA -0.393 4.266 4.470 0.105 -0.126 0.338 65 S C -0.660 173.995 174.600 0.092 0.000 1.089 65 S CA 1.005 59.259 58.200 0.091 0.000 0.991 65 S CB -1.329 61.907 63.200 0.060 0.000 0.909 65 S HN 0.396 8.766 8.310 0.101 0.000 0.485 66 S N -0.046 115.731 115.700 0.129 0.000 2.439 66 S HA -0.159 4.271 4.470 -0.067 0.000 0.224 66 S C -0.586 173.955 174.600 -0.099 0.000 1.029 66 S CA 2.138 60.342 58.200 0.006 0.000 0.946 66 S CB 0.870 64.088 63.200 0.029 0.000 0.797 66 S HN -0.618 7.791 8.310 0.190 0.014 0.504 67 F N -2.708 117.282 119.950 0.066 0.000 2.575 67 F HA 0.311 4.981 4.527 0.239 0.000 0.330 67 F C -1.483 174.385 175.800 0.113 0.000 1.056 67 F CA -0.720 57.357 58.000 0.129 0.000 0.964 67 F CB 3.004 42.056 39.000 0.086 0.000 1.258 67 F HN -0.687 7.884 8.300 0.451 0.000 0.484 68 D N -0.036 120.539 120.400 0.291 0.000 2.652 68 D HA 0.203 4.918 4.640 0.125 0.000 0.261 68 D C -0.191 176.191 176.300 0.136 0.000 1.024 68 D CA 2.976 57.068 54.000 0.153 0.000 0.958 68 D CB 3.127 43.972 40.800 0.074 0.000 1.113 68 D HN -0.167 8.411 8.370 0.347 0.000 0.471 69 I N -1.450 119.219 120.570 0.165 0.000 2.448 69 I HA 0.338 4.745 4.170 0.094 -0.181 0.281 69 I C -1.481 174.735 176.117 0.166 0.000 1.027 69 I CA -0.764 60.624 61.300 0.146 0.000 1.111 69 I CB 1.787 39.892 38.000 0.175 0.000 1.236 69 I HN -0.869 7.460 8.210 0.198 0.000 0.452 70 I N 6.949 127.593 120.570 0.123 0.000 2.330 70 I HA 0.163 4.513 4.170 0.084 -0.130 0.289 70 I C -0.797 175.380 176.117 0.099 0.000 1.001 70 I CA -0.999 60.346 61.300 0.076 0.000 1.193 70 I CB 0.972 38.959 38.000 -0.021 0.000 1.345 70 I HN 0.484 8.750 8.210 0.093 0.000 0.461 71 L N 8.058 129.343 121.223 0.103 0.000 2.369 71 L HA 0.148 4.606 4.340 0.198 0.000 0.279 71 L C -0.877 176.055 176.870 0.104 0.000 1.108 71 L CA -0.330 54.587 54.840 0.129 0.000 0.852 71 L CB -0.090 42.023 42.059 0.090 0.000 1.169 71 L HN 1.015 9.192 8.230 0.078 0.100 0.452 72 S N 3.053 118.815 115.700 0.104 0.000 2.530 72 S HA 0.292 4.837 4.470 0.125 0.000 0.322 72 S C -0.116 174.543 174.600 0.098 0.000 1.085 72 S CA -1.370 56.890 58.200 0.100 0.000 1.096 72 S CB 1.079 64.311 63.200 0.054 0.000 0.988 72 S HN -0.162 8.220 8.310 0.120 0.000 0.466 73 G N 7.632 116.530 108.800 0.162 0.000 2.353 73 G HA2 -0.346 3.720 3.960 0.176 0.000 0.294 73 G HA3 -0.346 3.736 3.960 0.203 0.000 0.294 73 G C -1.427 173.515 174.900 0.071 0.000 1.077 73 G CA 0.798 45.994 45.100 0.159 0.000 1.098 73 G HN 0.362 8.757 8.290 0.176 0.000 0.511 74 L N -0.812 120.453 121.223 0.070 0.000 3.393 74 L HA 0.263 4.590 4.340 -0.023 0.000 0.319 74 L C -1.622 175.265 176.870 0.030 0.000 1.309 74 L CA -0.655 54.206 54.840 0.034 0.000 0.962 74 L CB 0.782 42.893 42.059 0.086 0.000 1.391 74 L HN 0.151 8.439 8.230 0.098 0.000 0.607 75 V N -0.357 119.576 119.914 0.032 0.000 2.483 75 V HA 0.400 4.535 4.120 0.025 0.000 0.295 75 V C -2.495 173.600 176.094 0.002 0.000 1.035 75 V CA -3.434 58.884 62.300 0.030 0.000 0.896 75 V CB 1.551 33.415 31.823 0.068 0.000 0.986 75 V HN -0.532 7.684 8.190 0.044 0.000 0.447 76 P HA -0.061 4.338 4.420 -0.034 0.000 0.265 76 P C -0.641 176.670 177.300 0.019 0.000 1.187 76 P CA 0.985 64.079 63.100 -0.010 0.000 0.766 76 P CB 0.103 31.800 31.700 -0.005 0.000 0.820 77 G N 1.393 110.213 108.800 0.035 0.000 2.359 77 G HA2 -0.326 3.785 3.960 0.096 0.000 0.298 77 G HA3 -0.326 3.676 3.960 0.069 0.000 0.298 77 G C -1.636 173.314 174.900 0.084 0.000 1.030 77 G CA 0.371 45.515 45.100 0.073 0.000 1.149 77 G HN 0.512 8.815 8.290 0.022 0.000 0.512 78 S N -0.986 114.769 115.700 0.091 0.000 2.668 78 S HA 0.102 4.622 4.470 0.084 0.000 0.277 78 S C -1.514 173.178 174.600 0.153 0.000 1.170 78 S CA -0.657 57.602 58.200 0.098 0.000 0.994 78 S CB 2.620 65.871 63.200 0.084 0.000 1.051 78 S HN -1.015 7.536 8.310 0.084 -0.191 0.484 79 T N 1.739 116.380 114.554 0.146 0.000 2.963 79 T HA 0.250 4.762 4.350 0.270 0.000 0.328 79 T C -1.182 173.574 174.700 0.093 0.000 1.048 79 T CA -0.317 61.892 62.100 0.182 0.000 1.033 79 T CB 1.351 70.329 68.868 0.183 0.000 1.010 79 T HN -0.077 8.221 8.240 0.097 0.000 0.469 80 T N 6.216 120.825 114.554 0.091 0.000 2.909 80 T HA 0.240 4.574 4.350 -0.026 0.000 0.299 80 T C -1.235 173.469 174.700 0.006 0.000 1.073 80 T CA -0.262 61.834 62.100 -0.007 0.000 0.999 80 T CB 3.128 71.941 68.868 -0.092 0.000 1.098 80 T HN 0.019 8.355 8.240 0.160 0.000 0.477 81 L N 3.659 124.850 121.223 -0.052 0.000 2.350 81 L HA 0.054 4.461 4.340 0.112 0.000 0.275 81 L C -0.281 176.525 176.870 -0.105 0.000 1.099 81 L CA -0.352 54.487 54.840 -0.001 0.000 0.808 81 L CB 0.859 42.906 42.059 -0.020 0.000 1.149 81 L HN 0.266 8.448 8.230 -0.080 0.000 0.442 82 H N 3.250 122.323 119.070 0.004 0.000 2.472 82 H HA 0.272 4.822 4.556 -0.011 0.000 0.338 82 H C -1.125 174.200 175.328 -0.004 0.000 1.133 82 H CA -0.257 55.790 56.048 -0.001 0.000 1.216 82 H CB 2.008 31.776 29.762 0.010 0.000 1.497 82 H HN 0.329 9.082 8.280 0.254 -0.320 0.500 83 S N 2.035 117.785 115.700 0.083 0.000 2.739 83 S HA 0.287 4.785 4.470 0.046 0.000 0.306 83 S C 0.374 175.003 174.600 0.049 0.000 1.115 83 S CA -1.074 57.153 58.200 0.045 0.000 0.985 83 S CB 2.397 65.600 63.200 0.005 0.000 1.133 83 S HN 0.208 8.552 8.310 0.058 0.000 0.541 84 A N 1.739 124.576 122.820 0.029 0.000 1.978 84 A HA -0.211 4.126 4.320 0.029 0.000 0.220 84 A C 2.116 179.712 177.584 0.019 0.000 1.170 84 A CA 3.300 55.352 52.037 0.024 0.000 0.636 84 A CB -0.489 18.521 19.000 0.016 0.000 0.810 84 A HN 0.643 8.806 8.150 0.022 0.000 0.448 85 E N -1.701 118.505 120.200 0.011 0.000 2.106 85 E HA -0.216 4.135 4.350 0.001 0.000 0.192 85 E C 2.093 178.696 176.600 0.006 0.000 0.984 85 E CA 2.984 59.385 56.400 0.001 0.000 0.806 85 E CB -0.405 29.288 29.700 -0.012 0.000 0.750 85 E HN 0.462 8.802 8.360 0.008 0.025 0.458 86 I N -0.488 120.094 120.570 0.021 0.000 2.235 86 I HA -0.305 3.873 4.170 0.013 0.000 0.241 86 I C 2.060 178.215 176.117 0.062 0.000 1.085 86 I CA 1.602 62.928 61.300 0.043 0.000 1.378 86 I CB -0.344 37.706 38.000 0.083 0.000 1.076 86 I HN -0.765 7.361 8.210 0.024 0.099 0.415 87 L N -1.776 119.490 121.223 0.071 0.000 2.127 87 L HA -0.419 3.942 4.340 0.035 0.000 0.211 87 L C 2.531 179.414 176.870 0.022 0.000 1.089 87 L CA 3.061 57.925 54.840 0.041 0.000 0.757 87 L CB -1.151 40.926 42.059 0.031 0.000 0.899 87 L HN 0.183 8.463 8.230 0.082 0.000 0.434 88 A N -2.176 120.657 122.820 0.021 0.000 1.970 88 A HA -0.238 4.091 4.320 0.015 0.000 0.216 88 A C 1.727 179.318 177.584 0.012 0.000 1.170 88 A CA 2.766 54.812 52.037 0.015 0.000 0.645 88 A CB -0.694 18.313 19.000 0.012 0.000 0.816 88 A HN -0.253 7.887 8.150 0.024 0.024 0.447 89 E N -0.517 119.688 120.200 0.009 0.000 2.072 89 E HA -0.228 4.125 4.350 0.005 0.000 0.190 89 E C 2.264 178.867 176.600 0.005 0.000 0.982 89 E CA 2.533 58.934 56.400 0.003 0.000 0.803 89 E CB -0.062 29.631 29.700 -0.012 0.000 0.755 89 E HN -0.766 7.495 8.360 0.012 0.106 0.453 90 I N -1.308 119.265 120.570 0.006 0.000 2.361 90 I HA -0.556 3.606 4.170 -0.013 0.000 0.251 90 I C 1.519 177.641 176.117 0.009 0.000 1.133 90 I CA 4.049 65.350 61.300 0.001 0.000 1.413 90 I CB -0.246 37.757 38.000 0.005 0.000 1.073 90 I HN 0.090 8.308 8.210 0.013 0.000 0.424 91 A N -1.618 121.209 122.820 0.012 0.000 1.968 91 A HA -0.314 4.013 4.320 0.011 0.000 0.217 91 A C 0.955 178.556 177.584 0.029 0.000 1.169 91 A CA 2.795 54.842 52.037 0.016 0.000 0.638 91 A CB -0.606 18.401 19.000 0.013 0.000 0.812 91 A HN -0.521 7.612 8.150 0.012 0.024 0.446 92 R N -3.051 117.468 120.500 0.032 0.000 2.073 92 R HA -0.250 4.114 4.340 0.041 0.000 0.229 92 R C 2.318 178.659 176.300 0.068 0.000 1.120 92 R CA 3.076 59.203 56.100 0.043 0.000 0.967 92 R CB 0.151 30.473 30.300 0.037 0.000 0.862 92 R HN -0.902 7.255 8.270 0.025 0.128 0.436 93 I N -1.814 118.800 120.570 0.074 0.000 2.315 93 I HA -0.061 4.374 4.170 0.167 -0.164 0.248 93 I C 0.958 177.170 176.117 0.158 0.000 1.117 93 I CA 0.405 61.781 61.300 0.127 0.000 1.404 93 I CB -0.721 37.318 38.000 0.065 0.000 1.071 93 I HN -0.622 7.617 8.210 0.049 0.000 0.419 94 L N -0.171 121.113 121.223 0.102 0.000 2.467 94 L HA -0.148 4.405 4.340 0.148 -0.124 0.270 94 L C -0.463 176.462 176.870 0.091 0.000 1.205 94 L CA 0.610 55.511 54.840 0.102 0.000 0.828 94 L CB 0.810 42.898 42.059 0.048 0.000 1.101 94 L HN -0.702 7.553 8.230 0.066 0.015 0.479 95 R N 2.606 123.159 120.500 0.088 0.000 2.637 95 R HA 0.097 4.480 4.340 0.071 0.000 0.269 95 R C -0.622 175.703 176.300 0.042 0.000 1.089 95 R CA -0.728 55.412 56.100 0.066 0.000 1.177 95 R CB -0.507 29.830 30.300 0.062 0.000 1.091 95 R HN -0.455 7.874 8.270 0.098 0.000 0.540 96 P HA -0.036 4.403 4.420 0.031 0.000 0.221 96 P C -0.662 176.650 177.300 0.020 0.000 1.150 96 P CA 1.095 64.214 63.100 0.030 0.000 0.800 96 P CB 0.709 32.429 31.700 0.034 0.000 0.787 97 G N -2.766 106.045 108.800 0.018 0.000 4.912 97 G HA2 0.076 4.039 3.960 0.005 0.000 0.307 97 G HA3 0.076 4.042 3.960 0.009 0.000 0.307 97 G C -1.527 173.375 174.900 0.004 0.000 1.381 97 G CA -0.375 44.731 45.100 0.009 0.000 1.057 97 G HN -0.302 7.974 8.290 0.023 0.027 0.593 98 G N 0.700 109.499 108.800 -0.001 0.000 3.264 98 G HA2 0.505 4.463 3.960 -0.002 0.000 0.168 98 G HA3 0.505 4.468 3.960 0.006 0.000 0.168 98 G C -1.964 172.908 174.900 -0.047 0.000 1.145 98 G CA -0.812 44.284 45.100 -0.008 0.000 0.855 98 G HN -0.614 7.675 8.290 -0.002 0.000 0.629 99 C N -1.374 117.875 119.300 -0.084 0.000 3.086 99 C HA 0.302 4.643 4.460 -0.198 0.000 0.311 99 C C -2.275 172.529 174.990 -0.310 0.000 1.260 99 C CA -0.173 58.712 59.018 -0.221 0.000 1.426 99 C CB 4.153 31.725 27.740 -0.280 0.000 1.826 99 C HN -0.093 8.109 8.230 -0.048 0.000 0.474 100 L N -0.118 120.832 121.223 -0.456 0.000 2.370 100 L HA 0.305 4.508 4.340 -0.228 0.000 0.266 100 L C -2.233 174.286 176.870 -0.584 0.000 1.002 100 L CA -0.747 53.876 54.840 -0.360 0.000 0.818 100 L CB 3.884 45.844 42.059 -0.164 0.000 1.325 100 L HN 0.090 8.039 8.230 -0.468 0.000 0.418 101 F N 4.108 124.081 119.950 0.039 0.000 2.579 101 F HA 0.420 4.972 4.527 0.042 0.000 0.325 101 F C -2.177 173.633 175.800 0.016 0.000 1.162 101 F CA -0.798 57.231 58.000 0.049 0.000 0.946 101 F CB 3.009 42.075 39.000 0.109 0.000 1.211 101 F HN -0.008 8.318 8.300 0.044 0.000 0.447 102 L N 2.793 124.114 121.223 0.164 0.000 2.409 102 L HA 0.885 5.454 4.340 0.033 -0.209 0.262 102 L C -2.262 174.632 176.870 0.040 0.000 0.992 102 L CA -0.886 53.976 54.840 0.037 0.000 0.817 102 L CB 4.727 46.741 42.059 -0.076 0.000 1.350 102 L HN -0.030 8.307 8.230 0.179 0.000 0.411 103 K N 4.489 124.895 120.400 0.010 0.000 2.656 103 K HA 0.368 4.865 4.320 0.065 -0.138 0.241 103 K C -1.839 174.824 176.600 0.104 0.000 0.967 103 K CA -0.613 55.698 56.287 0.041 0.000 0.946 103 K CB 1.947 34.432 32.500 -0.025 0.000 1.164 103 K HN -0.133 8.105 8.250 -0.019 0.000 0.459 104 E N 5.611 125.905 120.200 0.158 0.000 2.212 104 E HA 0.518 5.051 4.350 0.305 0.000 0.268 104 E C -2.150 174.621 176.600 0.286 0.000 0.902 104 E CA -3.746 52.792 56.400 0.231 0.000 0.779 104 E CB 3.725 33.499 29.700 0.124 0.000 1.172 104 E HN -0.499 7.934 8.360 0.122 0.000 0.409 105 P HA 0.216 4.690 4.420 -0.138 -0.137 0.274 105 P C -1.094 176.183 177.300 -0.037 0.000 1.246 105 P CA -0.724 62.327 63.100 -0.081 0.000 0.795 105 P CB 1.045 32.520 31.700 -0.375 0.000 1.006 106 V N -7.117 112.750 119.914 -0.080 0.000 2.709 106 V HA 0.392 4.506 4.120 -0.010 0.000 0.308 106 V C -1.861 174.206 176.094 -0.045 0.000 1.062 106 V CA -2.582 59.699 62.300 -0.031 0.000 0.901 106 V CB 3.187 35.008 31.823 -0.003 0.000 1.003 106 V HN 0.668 8.667 8.190 -0.151 0.101 0.425 107 E N 4.108 124.297 120.200 -0.018 0.000 2.191 107 E HA 0.313 4.647 4.350 -0.026 0.000 0.274 107 E C -0.582 176.015 176.600 -0.004 0.000 0.948 107 E CA -0.881 55.512 56.400 -0.011 0.000 0.802 107 E CB 2.861 32.569 29.700 0.014 0.000 1.137 107 E HN -0.261 8.096 8.360 -0.004 0.000 0.397 108 T N 5.908 120.457 114.554 -0.008 0.000 3.604 108 T HA 0.324 4.673 4.350 -0.001 0.000 0.305 108 T C -1.698 172.998 174.700 -0.007 0.000 0.978 108 T CA -0.274 61.823 62.100 -0.005 0.000 0.999 108 T CB 0.027 68.892 68.868 -0.005 0.000 1.204 108 T HN 0.521 8.753 8.240 -0.013 0.000 0.476 109 A N 2.466 125.281 122.820 -0.009 0.000 2.317 109 A HA 0.290 4.603 4.320 -0.013 0.000 0.327 109 A C -0.955 176.620 177.584 -0.015 0.000 1.178 109 A CA -1.008 51.021 52.037 -0.014 0.000 0.817 109 A CB 1.315 20.303 19.000 -0.020 0.000 1.189 109 A HN -0.217 7.928 8.150 -0.008 0.000 0.489 110 V N -1.101 118.805 119.914 -0.014 0.000 2.421 110 V HA 0.050 4.163 4.120 -0.011 0.000 0.271 110 V C -1.037 175.044 176.094 -0.022 0.000 1.031 110 V CA 0.891 63.182 62.300 -0.014 0.000 1.032 110 V CB -0.455 31.361 31.823 -0.012 0.000 1.009 110 V HN 0.184 8.366 8.190 -0.014 0.000 0.477 111 D N 7.116 127.502 120.400 -0.023 0.000 2.559 111 D HA 0.205 4.824 4.640 -0.036 0.000 0.250 111 D C -0.292 175.992 176.300 -0.026 0.000 1.135 111 D CA -0.734 53.246 54.000 -0.034 0.000 0.955 111 D CB 2.275 43.042 40.800 -0.055 0.000 1.442 111 D HN 0.017 8.376 8.370 -0.017 0.000 0.471 112 N N -0.994 117.688 118.700 -0.030 0.000 2.333 112 N HA -0.095 4.637 4.740 -0.014 0.000 0.178 112 N C -0.547 174.954 175.510 -0.015 0.000 1.018 112 N CA 0.987 54.026 53.050 -0.020 0.000 0.882 112 N CB 0.417 38.891 38.487 -0.021 0.000 0.984 112 N HN 0.034 8.390 8.380 -0.040 0.000 0.434 113 N N -0.769 117.917 118.700 -0.023 0.000 2.354 113 N HA 0.107 4.850 4.740 0.005 0.000 0.287 113 N C -1.669 173.845 175.510 0.007 0.000 1.016 113 N CA -0.387 52.660 53.050 -0.006 0.000 0.871 113 N CB 1.756 40.240 38.487 -0.005 0.000 1.299 113 N HN -0.382 7.973 8.380 -0.041 0.000 0.482 114 S N 2.320 118.039 115.700 0.031 0.000 2.525 114 S HA 0.254 4.759 4.470 0.058 0.000 0.290 114 S C -0.529 174.125 174.600 0.089 0.000 1.152 114 S CA -0.225 58.007 58.200 0.054 0.000 1.072 114 S CB 1.186 64.406 63.200 0.034 0.000 1.027 114 S HN 0.250 8.575 8.310 0.026 0.000 0.500 115 K N 2.125 122.605 120.400 0.133 0.000 2.703 115 K HA 0.117 4.477 4.320 0.066 0.000 0.196 115 K C -0.345 176.284 176.600 0.050 0.000 1.457 115 K CA 0.195 56.543 56.287 0.102 0.000 1.115 115 K CB 0.815 33.399 32.500 0.140 0.000 1.661 115 K HN 0.194 8.532 8.250 0.147 0.000 0.552 116 V N 1.739 121.693 119.914 0.066 0.000 2.583 116 V HA -0.044 4.085 4.120 0.015 0.000 0.287 116 V C 0.548 176.662 176.094 0.032 0.000 1.051 116 V CA -0.604 61.716 62.300 0.033 0.000 1.010 116 V CB 0.127 31.968 31.823 0.030 0.000 0.988 116 V HN 0.031 8.296 8.190 0.126 0.000 0.478 117 K N 5.325 125.741 120.400 0.027 0.000 2.136 117 K HA 0.036 4.371 4.320 0.024 0.000 0.237 117 K C -0.369 176.244 176.600 0.021 0.000 1.048 117 K CA 0.300 56.602 56.287 0.025 0.000 0.880 117 K CB 0.875 33.391 32.500 0.027 0.000 1.105 117 K HN 0.158 8.424 8.250 0.027 0.000 0.507 118 T N -5.772 108.793 114.554 0.019 0.000 2.849 118 T HA 0.266 4.624 4.350 0.013 0.000 0.276 118 T C 1.253 175.963 174.700 0.018 0.000 0.971 118 T CA -1.845 60.265 62.100 0.016 0.000 0.949 118 T CB 1.671 70.547 68.868 0.013 0.000 1.093 118 T HN -0.261 7.991 8.240 0.019 0.000 0.545 119 A N 0.155 122.984 122.820 0.016 0.000 1.898 119 A HA -0.291 4.044 4.320 0.025 0.000 0.216 119 A C 1.942 179.538 177.584 0.019 0.000 1.181 119 A CA 3.322 55.371 52.037 0.020 0.000 0.620 119 A CB -0.797 18.215 19.000 0.019 0.000 0.819 119 A HN 0.633 8.791 8.150 0.013 0.000 0.442 120 S N -2.594 113.115 115.700 0.016 0.000 2.356 120 S HA -0.366 4.112 4.470 0.014 0.000 0.223 120 S C 2.195 176.804 174.600 0.014 0.000 1.032 120 S CA 3.070 61.278 58.200 0.014 0.000 1.005 120 S CB -0.372 62.835 63.200 0.011 0.000 0.867 120 S HN -0.077 8.241 8.310 0.014 0.000 0.449 121 K N 1.241 121.651 120.400 0.015 0.000 2.147 121 K HA -0.245 4.083 4.320 0.014 0.000 0.205 121 K C 2.607 179.218 176.600 0.018 0.000 1.049 121 K CA 2.263 58.560 56.287 0.016 0.000 0.936 121 K CB -0.348 32.162 32.500 0.017 0.000 0.722 121 K HN -0.764 7.495 8.250 0.015 0.000 0.446 122 L N -0.613 120.623 121.223 0.022 0.000 2.079 122 L HA -0.327 4.029 4.340 0.027 0.000 0.210 122 L C 1.829 178.710 176.870 0.018 0.000 1.081 122 L CA 3.418 58.273 54.840 0.024 0.000 0.752 122 L CB -0.266 41.812 42.059 0.032 0.000 0.896 122 L HN -0.136 8.003 8.230 0.022 0.104 0.433 123 C N -2.431 116.879 119.300 0.017 0.000 2.486 123 C HA -0.343 4.124 4.460 0.012 0.000 0.279 123 C C 1.809 176.804 174.990 0.009 0.000 1.302 123 C CA 3.731 62.757 59.018 0.013 0.000 1.720 123 C CB 0.054 27.803 27.740 0.014 0.000 2.030 123 C HN -0.544 7.588 8.230 0.018 0.108 0.490 124 S N 0.814 116.520 115.700 0.010 0.000 2.423 124 S HA -0.321 4.153 4.470 0.007 0.000 0.231 124 S C 1.448 176.054 174.600 0.009 0.000 1.014 124 S CA 3.709 61.914 58.200 0.009 0.000 0.965 124 S CB -0.035 63.171 63.200 0.009 0.000 0.785 124 S HN -0.240 8.077 8.310 0.012 0.000 0.495 125 A N 1.477 124.304 122.820 0.011 0.000 1.908 125 A HA -0.232 4.097 4.320 0.014 0.000 0.218 125 A C 1.810 179.400 177.584 0.009 0.000 1.181 125 A CA 3.139 55.184 52.037 0.013 0.000 0.627 125 A CB -0.889 18.122 19.000 0.018 0.000 0.818 125 A HN 0.276 8.405 8.150 0.013 0.029 0.445 126 L N -3.509 117.716 121.223 0.003 0.000 2.179 126 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 126 L C 2.998 179.867 176.870 -0.001 0.000 1.096 126 L CA 2.095 56.934 54.840 -0.003 0.000 0.779 126 L CB -0.014 42.038 42.059 -0.012 0.000 0.922 126 L HN -0.650 7.573 8.230 0.003 0.009 0.443 127 T N 1.784 116.339 114.554 0.001 0.000 2.867 127 T HA -0.214 4.322 4.350 -0.001 -0.187 0.268 127 T C 1.665 176.369 174.700 0.006 0.000 1.057 127 T CA 4.296 66.397 62.100 0.002 0.000 1.136 127 T CB 0.146 69.014 68.868 0.001 0.000 0.874 127 T HN -0.527 7.621 8.240 0.002 0.093 0.466 128 L N -1.623 119.605 121.223 0.009 0.000 2.249 128 L HA 0.007 4.355 4.340 0.013 0.000 0.207 128 L C 1.532 178.411 176.870 0.014 0.000 1.090 128 L CA 1.460 56.308 54.840 0.012 0.000 0.802 128 L CB 0.091 42.158 42.059 0.012 0.000 0.947 128 L HN -0.030 8.185 8.230 0.008 0.021 0.453 129 S N -1.084 114.623 115.700 0.012 0.000 2.383 129 S HA -0.209 4.270 4.470 0.015 0.000 0.229 129 S C 1.418 176.027 174.600 0.016 0.000 1.030 129 S CA 2.250 60.458 58.200 0.014 0.000 1.002 129 S CB 0.913 64.120 63.200 0.012 0.000 0.829 129 S HN -0.241 7.995 8.310 0.010 0.081 0.467 130 G N 0.413 109.222 108.800 0.015 0.000 2.761 130 G HA2 -0.073 3.903 3.960 0.026 0.000 0.230 130 G HA3 -0.073 3.901 3.960 0.022 0.000 0.230 130 G C -2.598 172.311 174.900 0.014 0.000 1.659 130 G CA -0.356 44.756 45.100 0.020 0.000 0.998 130 G HN -0.555 7.731 8.290 0.011 0.010 0.506 131 L N -1.344 119.883 121.223 0.006 0.000 2.376 131 L HA 0.939 5.396 4.340 -0.002 -0.118 0.258 131 L C -1.599 175.268 176.870 -0.006 0.000 1.013 131 L CA -1.465 53.373 54.840 -0.004 0.000 0.822 131 L CB 4.481 46.531 42.059 -0.015 0.000 1.388 131 L HN -0.673 7.561 8.230 0.007 0.000 0.413 132 V N -4.496 115.410 119.914 -0.012 0.000 3.001 132 V HA 0.452 4.565 4.120 -0.012 0.000 0.314 132 V C -0.772 175.310 176.094 -0.019 0.000 1.099 132 V CA -2.451 59.840 62.300 -0.014 0.000 0.989 132 V CB 3.241 35.054 31.823 -0.016 0.000 1.040 132 V HN 0.857 8.911 8.190 -0.016 0.127 0.434 133 E N -2.899 117.291 120.200 -0.017 0.000 2.637 133 E HA -0.393 3.950 4.350 -0.012 0.000 0.265 133 E C -1.561 175.030 176.600 -0.014 0.000 1.073 133 E CA 0.927 57.318 56.400 -0.015 0.000 0.778 133 E CB -2.109 27.581 29.700 -0.017 0.000 1.362 133 E HN 0.437 8.788 8.360 -0.016 0.000 0.413 134 V N -0.926 118.981 119.914 -0.012 0.000 2.439 134 V HA -0.044 4.265 4.120 -0.015 -0.198 0.271 134 V C 0.122 176.215 176.094 -0.001 0.000 1.040 134 V CA -0.472 61.822 62.300 -0.010 0.000 1.002 134 V CB -0.558 31.260 31.823 -0.009 0.000 1.000 134 V HN -0.340 7.820 8.190 -0.012 0.023 0.477 135 K N 6.729 127.132 120.400 0.005 0.000 2.546 135 K HA 0.373 4.700 4.320 0.012 0.000 0.264 135 K C -1.690 174.923 176.600 0.023 0.000 0.937 135 K CA -1.630 54.665 56.287 0.012 0.000 0.833 135 K CB 3.926 36.432 32.500 0.011 0.000 1.378 135 K HN -0.409 7.843 8.250 0.004 0.000 0.432 136 E N 2.698 122.913 120.200 0.025 0.000 2.415 136 E HA -0.222 4.152 4.350 0.040 0.000 0.263 136 E C -0.047 176.575 176.600 0.037 0.000 0.995 136 E CA 1.815 58.235 56.400 0.034 0.000 0.915 136 E CB -0.019 29.700 29.700 0.031 0.000 0.951 136 E HN 0.291 8.664 8.360 0.021 0.000 0.449 137 L N 5.459 126.711 121.223 0.048 0.000 2.265 137 L HA 0.043 4.409 4.340 0.043 0.000 0.195 137 L C 0.250 177.140 176.870 0.033 0.000 1.083 137 L CA 1.450 56.319 54.840 0.048 0.000 0.798 137 L CB 1.063 43.166 42.059 0.074 0.000 0.989 137 L HN 0.459 8.722 8.230 0.055 0.000 0.472 138 Q N -5.031 114.789 119.800 0.033 0.000 2.630 138 Q HA 0.327 4.680 4.340 0.023 0.000 0.295 138 Q C -2.229 173.792 176.000 0.035 0.000 0.944 138 Q CA -0.862 54.955 55.803 0.023 0.000 0.766 138 Q CB 2.603 31.343 28.738 0.004 0.000 1.471 138 Q HN -0.622 7.674 8.270 0.043 0.000 0.416 139 R N -2.220 118.302 120.500 0.037 0.000 2.673 139 R HA 0.351 4.797 4.340 0.079 -0.058 0.281 139 R C -1.151 175.183 176.300 0.058 0.000 0.991 139 R CA -0.831 55.306 56.100 0.061 0.000 0.896 139 R CB 2.717 33.056 30.300 0.064 0.000 1.201 139 R HN 0.410 8.696 8.270 0.027 0.000 0.457 140 E N 0.877 121.133 120.200 0.092 0.000 2.293 140 E HA 0.483 4.866 4.350 0.056 0.000 0.270 140 E C -2.198 174.488 176.600 0.144 0.000 0.879 140 E CA -2.865 53.585 56.400 0.083 0.000 0.756 140 E CB 1.702 31.426 29.700 0.040 0.000 1.208 140 E HN 0.012 8.455 8.360 0.138 0.000 0.428 141 P HA -0.111 4.367 4.420 0.096 0.000 0.273 141 P C -0.776 176.639 177.300 0.193 0.000 1.252 141 P CA 0.106 63.274 63.100 0.113 0.000 0.809 141 P CB 0.599 32.340 31.700 0.068 0.000 1.017 142 L N -2.302 119.017 121.223 0.161 0.000 2.439 142 L HA 0.169 4.766 4.340 0.429 0.000 0.259 142 L C 0.356 177.319 176.870 0.154 0.000 1.129 142 L CA -0.169 54.803 54.840 0.221 0.000 0.803 142 L CB 0.395 42.515 42.059 0.101 0.000 1.161 142 L HN 0.010 8.297 8.230 0.095 0.000 0.462 143 T N -3.377 111.278 114.554 0.168 0.000 2.945 143 T HA 0.438 4.837 4.350 0.081 0.000 0.286 143 T C -1.221 173.531 174.700 0.087 0.000 1.025 143 T CA -3.264 58.899 62.100 0.104 0.000 1.039 143 T CB 1.066 69.988 68.868 0.090 0.000 1.068 143 T HN -0.248 8.138 8.240 0.243 0.000 0.497 144 P HA -0.209 4.237 4.420 0.044 0.000 0.218 144 P C 0.852 178.185 177.300 0.056 0.000 1.146 144 P CA 2.440 65.570 63.100 0.049 0.000 0.813 144 P CB 0.057 31.779 31.700 0.037 0.000 0.778 145 E N -2.991 117.249 120.200 0.067 0.000 2.075 145 E HA -0.264 4.125 4.350 0.064 0.000 0.190 145 E C 1.893 178.554 176.600 0.102 0.000 0.969 145 E CA 2.834 59.279 56.400 0.076 0.000 0.815 145 E CB -0.261 29.483 29.700 0.073 0.000 0.776 145 E HN -0.545 7.814 8.360 0.069 0.043 0.457 146 E N -0.281 119.998 120.200 0.131 0.000 2.160 146 E HA -0.230 4.230 4.350 0.183 0.000 0.195 146 E C 2.676 179.352 176.600 0.127 0.000 0.991 146 E CA 2.805 59.312 56.400 0.179 0.000 0.810 146 E CB -0.277 29.610 29.700 0.312 0.000 0.742 146 E HN -0.382 8.055 8.360 0.128 0.000 0.466 147 V N -3.436 116.534 119.914 0.093 0.000 2.515 147 V HA -0.299 3.846 4.120 0.042 0.000 0.250 147 V C 1.250 177.374 176.094 0.050 0.000 1.058 147 V CA 3.504 65.838 62.300 0.056 0.000 1.064 147 V CB -0.325 31.524 31.823 0.043 0.000 0.675 147 V HN 0.109 8.333 8.190 0.097 0.024 0.461 148 Q N -2.579 117.254 119.800 0.055 0.000 2.297 148 Q HA -0.071 4.287 4.340 0.030 0.000 0.203 148 Q C 2.182 178.211 176.000 0.049 0.000 0.931 148 Q CA 2.126 57.953 55.803 0.040 0.000 0.885 148 Q CB -0.107 28.648 28.738 0.028 0.000 0.991 148 Q HN -0.638 7.548 8.270 0.064 0.123 0.498 149 S N 1.652 117.406 115.700 0.090 0.000 2.383 149 S HA -0.300 4.254 4.470 0.140 0.000 0.229 149 S C 1.819 176.508 174.600 0.148 0.000 1.030 149 S CA 4.286 62.579 58.200 0.154 0.000 1.002 149 S CB 0.128 63.452 63.200 0.207 0.000 0.829 149 S HN 0.548 8.806 8.310 0.097 0.110 0.467 150 V N -1.636 118.344 119.914 0.109 0.000 2.720 150 V HA -0.306 3.870 4.120 0.094 0.000 0.256 150 V C 1.164 177.310 176.094 0.086 0.000 1.082 150 V CA 3.240 65.594 62.300 0.090 0.000 1.101 150 V CB -1.032 30.831 31.823 0.066 0.000 0.693 150 V HN -0.565 7.676 8.190 0.101 0.010 0.479 151 R N -2.775 117.764 120.500 0.065 0.000 2.225 151 R HA 0.003 4.466 4.340 0.069 -0.081 0.194 151 R C 2.528 178.836 176.300 0.014 0.000 0.957 151 R CA 2.029 58.157 56.100 0.047 0.000 1.042 151 R CB 0.409 30.728 30.300 0.031 0.000 1.004 151 R HN -0.365 7.769 8.270 0.059 0.171 0.509 152 E N 1.083 121.270 120.200 -0.021 0.000 2.001 152 E HA -0.251 4.036 4.350 -0.104 0.000 0.193 152 E C 1.490 177.995 176.600 -0.158 0.000 0.994 152 E CA 2.732 59.053 56.400 -0.132 0.000 0.815 152 E CB 0.101 29.653 29.700 -0.247 0.000 0.770 152 E HN 0.310 8.475 8.360 0.005 0.198 0.453 153 H N -1.688 117.399 119.070 0.028 0.000 2.266 153 H HA -0.130 4.438 4.556 0.020 0.000 0.308 153 H C 2.758 178.094 175.328 0.014 0.000 1.057 153 H CA 2.131 58.192 56.048 0.021 0.000 1.330 153 H CB 0.373 30.148 29.762 0.023 0.000 1.400 153 H HN -0.477 7.780 8.280 -0.038 0.000 0.503 154 L N -2.836 118.481 121.223 0.157 0.000 1.970 154 L HA -0.243 4.125 4.340 0.047 0.000 0.212 154 L C 1.302 178.210 176.870 0.064 0.000 1.071 154 L CA 1.433 56.313 54.840 0.066 0.000 0.751 154 L CB 0.555 42.624 42.059 0.017 0.000 0.889 154 L HN -0.619 7.734 8.230 0.205 0.000 0.432 155 G N -3.268 105.580 108.800 0.080 0.000 2.545 155 G HA2 -0.289 3.817 3.960 0.067 0.000 0.279 155 G HA3 -0.289 3.712 3.960 0.068 0.000 0.279 155 G C -0.555 174.441 174.900 0.161 0.000 1.131 155 G CA 0.039 45.191 45.100 0.087 0.000 1.100 155 G HN -0.311 7.915 8.290 0.082 0.113 0.525 156 H N 1.539 120.615 119.070 0.010 0.000 2.681 156 H HA 0.100 4.658 4.556 0.003 0.000 0.268 156 H C -0.466 174.861 175.328 -0.001 0.000 0.967 156 H CA -0.548 55.503 56.048 0.004 0.000 1.233 156 H CB 1.227 30.990 29.762 0.002 0.000 1.445 156 H HN -0.476 7.916 8.280 0.188 0.000 0.494 157 E N -2.109 118.135 120.200 0.073 0.000 2.513 157 E HA -0.401 3.961 4.350 0.021 0.000 0.257 157 E C -2.224 174.367 176.600 -0.014 0.000 1.098 157 E CA 0.583 56.989 56.400 0.011 0.000 0.752 157 E CB -0.844 28.846 29.700 -0.018 0.000 1.324 157 E HN 0.183 8.607 8.360 0.106 0.000 0.403 158 S N -1.604 114.106 115.700 0.018 0.000 2.465 158 S HA 0.016 4.464 4.470 -0.037 0.000 0.279 158 S C -0.479 174.119 174.600 -0.003 0.000 1.201 158 S CA -0.481 57.718 58.200 -0.000 0.000 1.053 158 S CB 0.462 63.691 63.200 0.048 0.000 0.953 158 S HN -0.339 8.000 8.310 0.071 0.013 0.488 159 D N 3.448 123.839 120.400 -0.015 0.000 2.259 159 D HA -0.089 4.546 4.640 -0.007 0.000 0.216 159 D C -0.143 176.147 176.300 -0.017 0.000 0.961 159 D CA 1.355 55.347 54.000 -0.013 0.000 0.878 159 D CB 0.804 41.596 40.800 -0.013 0.000 1.009 159 D HN 0.380 8.736 8.370 -0.023 0.000 0.490 160 N N 0.973 119.661 118.700 -0.021 0.000 2.437 160 N HA 0.154 4.881 4.740 -0.022 0.000 0.243 160 N C -1.570 173.918 175.510 -0.037 0.000 1.041 160 N CA 0.234 53.269 53.050 -0.024 0.000 0.940 160 N CB 0.301 38.776 38.487 -0.020 0.000 1.133 160 N HN -0.052 8.315 8.380 -0.022 0.000 0.506 161 L N 1.715 122.905 121.223 -0.056 0.000 2.479 161 L HA 0.507 4.915 4.340 -0.089 -0.121 0.255 161 L C -1.926 174.872 176.870 -0.120 0.000 1.026 161 L CA -1.006 53.772 54.840 -0.103 0.000 0.842 161 L CB 3.812 45.782 42.059 -0.149 0.000 1.444 161 L HN -0.069 8.133 8.230 -0.047 0.000 0.409 162 L N -1.869 119.250 121.223 -0.173 0.000 2.549 162 L HA 0.339 4.625 4.340 -0.091 0.000 0.259 162 L C -2.614 174.166 176.870 -0.151 0.000 0.934 162 L CA 0.450 55.219 54.840 -0.118 0.000 0.865 162 L CB 4.803 46.844 42.059 -0.031 0.000 1.352 162 L HN -0.208 7.896 8.230 -0.210 0.000 0.410 163 F N 3.853 123.817 119.950 0.024 0.000 2.394 163 F HA 0.125 4.670 4.527 0.030 0.000 0.340 163 F C -1.146 174.666 175.800 0.020 0.000 1.105 163 F CA -0.493 57.522 58.000 0.025 0.000 1.124 163 F CB 1.675 40.690 39.000 0.025 0.000 1.145 163 F HN -0.169 8.215 8.300 0.140 0.000 0.505 164 V N 3.011 123.085 119.914 0.266 0.000 2.569 164 V HA 0.195 4.390 4.120 0.125 0.000 0.301 164 V C -1.975 174.193 176.094 0.123 0.000 1.044 164 V CA -1.687 60.701 62.300 0.146 0.000 0.874 164 V CB 2.438 34.318 31.823 0.094 0.000 1.002 164 V HN 0.007 8.400 8.190 0.338 0.000 0.424 165 Q N 6.850 126.703 119.800 0.089 0.000 2.303 165 Q HA 0.490 5.020 4.340 0.079 -0.143 0.257 165 Q C -1.380 174.667 176.000 0.078 0.000 0.941 165 Q CA -0.982 54.867 55.803 0.077 0.000 0.931 165 Q CB 2.067 30.840 28.738 0.058 0.000 1.215 165 Q HN 0.214 8.532 8.270 0.080 0.000 0.437 166 I N 6.187 126.801 120.570 0.074 0.000 2.447 166 I HA 0.316 4.523 4.170 0.061 0.000 0.287 166 I C -0.974 175.175 176.117 0.054 0.000 1.023 166 I CA -0.931 60.404 61.300 0.057 0.000 1.083 166 I CB 2.473 40.493 38.000 0.034 0.000 1.245 166 I HN 0.182 8.434 8.210 0.069 0.000 0.434 167 T N 6.694 121.277 114.554 0.049 0.000 2.922 167 T HA 0.226 4.650 4.350 -0.036 -0.095 0.285 167 T C -1.012 173.652 174.700 -0.059 0.000 1.005 167 T CA -1.367 60.719 62.100 -0.024 0.000 1.061 167 T CB 1.338 70.179 68.868 -0.044 0.000 1.007 167 T HN -0.083 8.192 8.240 0.058 0.000 0.502 168 G N 3.060 111.794 108.800 -0.110 0.000 2.741 168 G HA2 0.465 4.391 3.960 -0.057 0.000 0.293 168 G HA3 0.465 4.390 3.960 -0.059 0.000 0.293 168 G C -2.397 172.445 174.900 -0.097 0.000 1.457 168 G CA -0.253 44.800 45.100 -0.079 0.000 1.098 168 G HN -0.417 7.768 8.290 -0.176 0.000 0.536 169 K N 2.937 123.295 120.400 -0.070 0.000 2.090 169 K HA 0.254 4.524 4.320 -0.083 0.000 0.249 169 K C -0.761 175.819 176.600 -0.033 0.000 0.995 169 K CA -1.258 54.993 56.287 -0.061 0.000 0.914 169 K CB 2.690 35.161 32.500 -0.048 0.000 1.057 169 K HN -0.123 8.095 8.250 -0.054 0.000 0.462 170 K N 2.050 122.437 120.400 -0.021 0.000 2.211 170 K HA 0.446 4.768 4.320 0.002 0.000 0.275 170 K C -1.687 174.920 176.600 0.011 0.000 1.024 170 K CA -3.094 53.194 56.287 0.001 0.000 0.887 170 K CB 1.211 33.717 32.500 0.009 0.000 1.084 170 K HN 0.438 8.673 8.250 -0.026 0.000 0.463 171 P HA 0.017 4.446 4.420 0.016 0.000 0.302 171 P C -1.299 176.037 177.300 0.061 0.000 1.301 171 P CA -0.747 62.373 63.100 0.033 0.000 0.745 171 P CB 0.775 32.500 31.700 0.041 0.000 1.331 172 N N -2.780 115.975 118.700 0.091 0.000 2.733 172 N HA 0.066 4.871 4.740 0.108 0.000 0.271 172 N C -1.393 174.295 175.510 0.296 0.000 1.720 172 N CA -0.019 53.111 53.050 0.134 0.000 0.803 172 N CB 0.307 38.851 38.487 0.095 0.000 1.208 172 N HN -0.037 8.388 8.380 0.074 0.000 0.498 173 F N 0.872 120.823 119.950 0.003 0.000 3.228 173 F HA 0.223 4.752 4.527 0.003 0.000 0.390 173 F C -0.749 175.053 175.800 0.004 0.000 1.235 173 F CA 0.430 58.432 58.000 0.003 0.000 1.236 173 F CB 0.890 39.891 39.000 0.002 0.000 1.855 173 F HN -0.356 8.079 8.300 0.224 0.000 0.647 174 E N 4.555 124.708 120.200 -0.078 0.000 3.254 174 E HA 0.155 4.455 4.350 -0.084 0.000 0.184 174 E C -0.642 175.875 176.600 -0.137 0.000 0.967 174 E CA 0.018 56.367 56.400 -0.085 0.000 1.311 174 E CB 0.834 30.525 29.700 -0.014 0.000 1.071 174 E HN 0.037 8.347 8.360 -0.083 0.000 0.456 175 V N -1.327 118.435 119.914 -0.254 0.000 2.324 175 V HA 0.139 4.180 4.120 -0.132 0.000 0.244 175 V C -0.185 175.808 176.094 -0.168 0.000 1.144 175 V CA -0.301 61.876 62.300 -0.205 0.000 1.158 175 V CB -1.406 30.261 31.823 -0.260 0.000 1.254 175 V HN -0.375 7.562 8.190 -0.420 0.000 0.492 176 G N 6.714 115.451 108.800 -0.104 0.000 3.056 176 G HA2 0.034 3.942 3.960 -0.086 0.000 0.175 176 G HA3 0.034 3.960 3.960 -0.058 0.000 0.175 176 G C -0.481 174.382 174.900 -0.062 0.000 1.894 176 G CA -0.031 45.023 45.100 -0.077 0.000 0.910 176 G HN -0.181 8.057 8.290 -0.086 0.000 0.462 177 S N -0.133 115.541 115.700 -0.043 0.000 2.546 177 S HA 0.085 4.533 4.470 -0.037 0.000 0.272 177 S C -0.470 174.115 174.600 -0.025 0.000 1.140 177 S CA 0.188 58.367 58.200 -0.033 0.000 0.920 177 S CB 0.937 64.120 63.200 -0.028 0.000 1.083 177 S HN -0.148 8.140 8.310 -0.038 0.000 0.476 178 G N 4.375 113.162 108.800 -0.022 0.000 2.929 178 G HA2 -0.210 3.742 3.960 -0.015 0.000 0.335 178 G HA3 -0.210 3.742 3.960 -0.015 0.000 0.335 178 G C -2.265 172.626 174.900 -0.016 0.000 1.054 178 G CA -1.235 43.855 45.100 -0.017 0.000 1.067 178 G HN 0.289 8.565 8.290 -0.024 0.000 0.472 179 P HA 0.094 4.505 4.420 -0.015 0.000 0.271 179 P C -0.739 176.556 177.300 -0.009 0.000 1.218 179 P CA -0.970 62.122 63.100 -0.013 0.000 0.780 179 P CB 0.925 32.618 31.700 -0.012 0.000 0.901 180 S N 1.915 117.611 115.700 -0.007 0.000 2.465 180 S HA -0.069 4.399 4.470 -0.004 0.000 0.307 180 S C -0.292 174.306 174.600 -0.003 0.000 1.187 180 S CA 0.974 59.172 58.200 -0.004 0.000 1.141 180 S CB -0.253 62.946 63.200 -0.001 0.000 1.108 180 S HN 0.152 8.458 8.310 -0.007 0.000 0.525 181 S N 6.724 122.422 115.700 -0.003 0.000 2.746 181 S HA 0.195 4.664 4.470 -0.002 0.000 0.273 181 S C -0.403 174.196 174.600 -0.002 0.000 1.172 181 S CA 0.022 58.221 58.200 -0.003 0.000 1.116 181 S CB 1.482 64.680 63.200 -0.003 0.000 1.057 181 S HN 0.136 8.444 8.310 -0.003 0.000 0.483 182 G N 0.000 108.799 108.800 -0.001 0.000 5.446 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 182 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 182 G HN 0.000 8.289 8.290 -0.001 0.000 0.925