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 1gdq_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR XNGGPWCGGS LLNANTVLTA AHCAQSGFQR DATA SEQUENCE AXXGSLSRTS GXXXGITSSL SSVRVHPSYS GXXNNNDLAI LKLSTSIPSG DATA SEQUENCE GNIGYARLAA SGSDPVAGSS ATVAGWGATS EGGSSTPVNL LKVTVPIVSR DATA SEQUENCE ATcRAQYTSA ITNQMFcAVS SGKDSCQGDS GGPIVSSNTX XXXLIGAVSW DATA SEQUENCE GNXGCRPNYS GVYASVGALR SFIDTYA 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 16 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 16 I C 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 5.501 125.418 119.914 0.005 0.000 2.427 17 V HA 0.193 4.460 4.120 0.008 -0.142 0.286 17 V C 0.773 176.873 176.094 0.010 0.000 1.034 17 V CA -1.750 60.556 62.300 0.009 0.000 0.893 17 V CB 0.499 32.330 31.823 0.014 0.000 0.982 17 V HN 0.610 8.805 8.190 0.008 0.000 0.452 18 G N 7.360 116.166 108.800 0.008 0.000 2.147 18 G HA2 -0.378 3.587 3.960 0.008 0.000 0.244 18 G HA3 -0.378 3.738 3.960 0.011 -0.149 0.244 18 G C -0.886 174.017 174.900 0.006 0.000 1.005 18 G CA 0.382 45.487 45.100 0.009 0.000 0.713 18 G HN 0.742 9.037 8.290 0.008 0.000 0.515 19 G N -1.761 107.039 108.800 -0.000 0.000 2.557 19 G HA2 0.440 4.452 3.960 -0.000 0.000 0.302 19 G HA3 0.440 4.427 3.960 -0.013 -0.035 0.302 19 G C -1.459 173.439 174.900 -0.005 0.000 1.311 19 G CA -1.162 43.935 45.100 -0.005 0.000 1.030 19 G HN -0.499 7.791 8.290 -0.001 0.000 0.509 20 T N -4.167 110.383 114.554 -0.006 0.000 2.901 20 T HA 0.334 4.681 4.350 -0.005 0.000 0.293 20 T C -0.571 174.121 174.700 -0.012 0.000 1.084 20 T CA -1.765 60.332 62.100 -0.005 0.000 1.008 20 T CB 2.126 70.994 68.868 -0.001 0.000 1.170 20 T HN 0.172 8.409 8.240 -0.006 0.000 0.509 21 S N 0.095 115.788 115.700 -0.012 0.000 2.533 21 S HA 0.007 4.594 4.470 -0.031 -0.135 0.282 21 S C 0.837 175.430 174.600 -0.012 0.000 1.304 21 S CA -0.278 57.912 58.200 -0.017 0.000 1.063 21 S CB -0.201 62.995 63.200 -0.008 0.000 0.881 21 S HN 0.046 8.351 8.310 -0.008 0.000 0.493 22 A N 6.003 128.815 122.820 -0.013 0.000 2.407 22 A HA -0.061 4.368 4.320 0.022 -0.096 0.248 22 A C -0.232 177.341 177.584 -0.018 0.000 1.082 22 A CA -0.079 51.966 52.037 0.013 0.000 0.785 22 A CB 1.058 20.104 19.000 0.078 0.000 1.020 22 A HN -0.001 8.127 8.150 -0.038 0.000 0.489 23 S N 2.577 118.246 115.700 -0.051 0.000 2.632 23 S HA 0.101 4.551 4.470 -0.033 0.000 0.271 23 S C -0.146 174.418 174.600 -0.061 0.000 1.260 23 S CA -0.141 58.026 58.200 -0.054 0.000 1.010 23 S CB 1.601 64.759 63.200 -0.070 0.000 0.965 23 S HN 0.080 8.683 8.310 -0.074 -0.337 0.534 24 A N 1.325 124.123 122.820 -0.038 0.000 2.546 24 A HA -0.156 4.154 4.320 -0.017 0.000 0.243 24 A C 0.806 178.350 177.584 -0.067 0.000 1.063 24 A CA 1.692 53.709 52.037 -0.032 0.000 0.757 24 A CB -0.416 18.575 19.000 -0.016 0.000 0.991 24 A HN 0.292 8.425 8.150 -0.028 0.000 0.503 25 G N 3.898 112.654 108.800 -0.074 0.000 2.179 25 G HA2 -0.375 3.534 3.960 -0.085 0.000 0.260 25 G HA3 -0.375 3.531 3.960 -0.090 0.000 0.260 25 G C 0.158 174.938 174.900 -0.201 0.000 0.977 25 G CA 0.360 45.398 45.100 -0.104 0.000 0.641 25 G HN 0.349 8.608 8.290 -0.052 0.000 0.533 26 D N 1.131 121.352 120.400 -0.298 0.000 2.123 26 D HA -0.185 4.128 4.640 -0.546 0.000 0.196 26 D C 0.137 175.834 176.300 -1.004 0.000 0.992 26 D CA 2.583 56.188 54.000 -0.659 0.000 0.833 26 D CB 0.422 40.738 40.800 -0.806 0.000 0.954 26 D HN -0.222 7.947 8.370 -0.224 0.067 0.455 27 F N -5.406 114.400 119.950 -0.241 0.000 2.769 27 F HA 0.466 4.673 4.527 -0.534 0.000 0.358 27 F C -2.037 173.417 175.800 -0.577 0.000 1.285 27 F CA -3.697 53.975 58.000 -0.547 0.000 1.199 27 F CB -0.397 38.220 39.000 -0.639 0.000 1.558 27 F HN -0.562 7.532 8.300 -0.309 0.021 0.583 28 P HA -0.083 4.445 4.420 -0.063 -0.146 0.221 28 P C 0.491 177.781 177.300 -0.017 0.000 1.145 28 P CA 1.775 64.831 63.100 -0.074 0.000 0.795 28 P CB 0.174 31.883 31.700 0.015 0.000 0.775 29 F N -7.607 112.432 119.950 0.149 0.000 2.765 29 F HA 0.432 5.220 4.527 0.159 -0.165 0.302 29 F C -0.410 175.500 175.800 0.183 0.000 1.111 29 F CA -2.608 55.492 58.000 0.167 0.000 1.359 29 F CB -0.537 38.568 39.000 0.175 0.000 1.097 29 F HN -0.444 7.469 8.300 -0.556 0.053 0.577 30 I N 2.452 122.898 120.570 -0.206 0.000 2.588 30 I HA 0.167 4.575 4.170 0.151 -0.148 0.283 30 I C -0.820 175.426 176.117 0.214 0.000 1.119 30 I CA 0.039 61.360 61.300 0.035 0.000 1.419 30 I CB 1.552 39.505 38.000 -0.078 0.000 1.394 30 I HN -0.452 7.359 8.210 -0.404 0.157 0.562 31 V N 4.477 124.548 119.914 0.261 0.000 2.769 31 V HA 0.917 5.302 4.120 0.188 -0.152 0.312 31 V C -1.185 175.030 176.094 0.202 0.000 1.061 31 V CA -3.259 59.163 62.300 0.204 0.000 0.931 31 V CB 3.210 35.116 31.823 0.139 0.000 1.010 31 V HN 0.275 8.624 8.190 0.264 0.000 0.433 32 S N 2.272 117.907 115.700 -0.109 0.000 2.554 32 S HA 0.258 4.617 4.470 -0.185 0.000 0.278 32 S C -0.614 173.921 174.600 -0.108 0.000 1.242 32 S CA -1.247 56.736 58.200 -0.361 0.000 1.051 32 S CB 1.397 63.936 63.200 -1.101 0.000 0.986 32 S HN -0.026 8.197 8.310 -0.145 0.000 0.502 33 I N 3.608 124.180 120.570 0.003 0.000 2.405 33 I HA 0.393 4.784 4.170 0.099 -0.162 0.280 33 I C -0.758 175.477 176.117 0.196 0.000 1.027 33 I CA -1.205 60.170 61.300 0.126 0.000 1.161 33 I CB 0.765 38.876 38.000 0.185 0.000 1.300 33 I HN 0.395 8.614 8.210 0.016 0.000 0.463 34 S N 7.437 123.209 115.700 0.121 0.000 2.610 34 S HA 0.779 5.461 4.470 0.144 -0.125 0.273 34 S C -1.109 173.544 174.600 0.088 0.000 1.274 34 S CA -1.143 57.118 58.200 0.102 0.000 1.023 34 S CB 2.194 65.393 63.200 -0.001 0.000 0.962 34 S HN 0.241 8.592 8.310 0.069 0.000 0.523 38 G N -1.541 107.187 108.800 -0.119 0.000 2.179 38 G HA2 -0.288 3.633 3.960 -0.065 0.000 0.260 38 G HA3 -0.288 3.633 3.960 -0.065 0.000 0.260 38 G C -0.394 174.480 174.900 -0.044 0.000 0.977 38 G CA 0.519 45.577 45.100 -0.071 0.000 0.641 38 G HN 0.071 8.244 8.290 -0.138 0.034 0.533 39 G N 0.501 109.283 108.800 -0.031 0.000 2.597 39 G HA2 0.358 4.326 3.960 0.013 0.000 0.317 39 G HA3 0.358 4.336 3.960 0.031 0.000 0.317 39 G C -2.984 171.962 174.900 0.077 0.000 1.230 39 G CA -2.488 42.624 45.100 0.020 0.000 0.996 39 G HN -0.480 7.603 8.290 -0.056 0.174 0.490 40 P HA -0.191 4.287 4.420 0.097 0.000 0.269 40 P C -1.787 175.705 177.300 0.320 0.000 1.209 40 P CA 0.235 63.421 63.100 0.145 0.000 0.776 40 P CB 0.984 32.756 31.700 0.119 0.000 0.876 41 W N 2.044 123.373 121.300 0.048 0.000 5.536 41 W HA 0.181 4.890 4.660 0.082 0.000 0.165 41 W C -1.771 174.807 176.519 0.099 0.000 1.879 41 W CA 0.400 57.796 57.345 0.085 0.000 1.983 41 W CB 1.761 31.291 29.460 0.116 0.000 0.657 41 W HN 0.049 8.390 8.180 0.268 0.000 1.106 42 C N -4.717 114.658 119.300 0.126 0.000 3.340 42 C HA 0.710 5.282 4.460 -0.077 -0.158 0.333 42 C C -1.663 173.403 174.990 0.125 0.000 1.464 42 C CA -2.210 56.809 59.018 0.002 0.000 1.337 42 C CB 3.048 30.711 27.740 -0.127 0.000 1.740 42 C HN -0.050 8.349 8.230 0.281 0.000 0.450 43 G N -1.879 106.995 108.800 0.123 0.000 2.735 43 G HA2 0.854 5.081 3.960 0.250 0.000 0.301 43 G HA3 0.854 4.962 3.960 0.247 0.000 0.301 43 G C -2.499 172.480 174.900 0.132 0.000 1.279 43 G CA -1.809 43.413 45.100 0.203 0.000 1.019 43 G HN 0.475 8.804 8.290 0.065 0.000 0.497 44 G N -3.850 105.051 108.800 0.168 0.000 2.548 44 G HA2 0.519 4.813 3.960 0.116 0.000 0.301 44 G HA3 0.519 4.548 3.960 0.115 0.000 0.301 44 G C -2.852 172.177 174.900 0.216 0.000 1.349 44 G CA 0.255 45.441 45.100 0.142 0.000 0.792 44 G HN -0.274 8.148 8.290 0.221 0.000 0.481 45 S N -0.546 115.285 115.700 0.218 0.000 2.594 45 S HA 0.578 5.501 4.470 0.501 -0.153 0.296 45 S C -1.478 173.270 174.600 0.246 0.000 1.124 45 S CA -0.630 57.775 58.200 0.342 0.000 1.011 45 S CB 3.282 66.645 63.200 0.273 0.000 1.016 45 S HN 0.254 8.660 8.310 0.160 0.000 0.485 46 L N 6.563 127.984 121.223 0.330 0.000 2.369 46 L HA 0.153 4.732 4.340 0.175 -0.133 0.279 46 L C -0.796 176.202 176.870 0.212 0.000 1.108 46 L CA -0.296 54.700 54.840 0.261 0.000 0.852 46 L CB 0.347 42.620 42.059 0.356 0.000 1.169 46 L HN 0.641 9.030 8.230 0.447 0.108 0.452 47 L N 7.870 129.117 121.223 0.039 0.000 2.249 47 L HA -0.095 4.234 4.340 -0.018 0.000 0.207 47 L C -0.048 176.658 176.870 -0.274 0.000 1.090 47 L CA 1.220 56.023 54.840 -0.061 0.000 0.802 47 L CB 0.211 42.221 42.059 -0.082 0.000 0.947 47 L HN 0.599 8.841 8.230 0.019 0.000 0.453 48 N N -4.618 113.769 118.700 -0.521 0.000 3.339 48 N HA -0.005 3.475 4.740 -2.100 0.000 0.275 48 N C -0.756 174.305 175.510 -0.748 0.000 1.514 48 N CA -0.216 52.197 53.050 -1.061 0.000 0.879 48 N CB 0.556 38.727 38.487 -0.527 0.000 1.557 48 N HN -0.752 7.436 8.380 -0.320 0.000 0.524 49 A N -3.236 119.263 122.820 -0.535 0.000 2.070 49 A HA -0.061 4.492 4.320 0.097 -0.174 0.220 49 A C 0.311 177.877 177.584 -0.031 0.000 1.159 49 A CA 2.412 54.401 52.037 -0.079 0.000 0.656 49 A CB 0.090 19.115 19.000 0.041 0.000 0.800 49 A HN 0.443 8.269 8.150 -0.539 0.000 0.453 50 N N -6.948 111.706 118.700 -0.078 0.000 2.291 50 N HA 0.166 4.902 4.740 -0.007 0.000 0.244 50 N C -1.829 173.657 175.510 -0.040 0.000 1.216 50 N CA -1.286 51.744 53.050 -0.034 0.000 0.879 50 N CB 1.411 39.884 38.487 -0.024 0.000 1.167 50 N HN -0.428 8.070 8.380 -0.131 -0.197 0.515 51 T N 2.576 117.094 114.554 -0.059 0.000 2.971 51 T HA 0.619 5.163 4.350 -0.038 -0.216 0.304 51 T C -2.147 172.540 174.700 -0.021 0.000 1.038 51 T CA -0.008 62.062 62.100 -0.051 0.000 1.007 51 T CB 3.212 72.029 68.868 -0.083 0.000 1.055 51 T HN -0.656 7.538 8.240 -0.076 0.000 0.451 52 V N 5.416 125.328 119.914 -0.003 0.000 2.604 52 V HA 0.669 4.997 4.120 0.050 -0.178 0.305 52 V C -2.369 173.734 176.094 0.014 0.000 1.043 52 V CA -1.999 60.318 62.300 0.027 0.000 0.888 52 V CB 3.457 35.302 31.823 0.038 0.000 0.995 52 V HN 0.693 8.875 8.190 -0.013 0.000 0.429 53 L N 7.667 128.913 121.223 0.038 0.000 2.295 53 L HA 0.805 5.336 4.340 0.038 -0.168 0.285 53 L C -1.707 175.192 176.870 0.049 0.000 1.035 53 L CA -1.400 53.466 54.840 0.044 0.000 0.806 53 L CB 2.424 44.514 42.059 0.052 0.000 1.214 53 L HN 0.592 8.856 8.230 0.057 0.000 0.426 54 T N 5.284 119.852 114.554 0.022 0.000 2.696 54 T HA 0.505 5.036 4.350 0.016 -0.172 0.291 54 T C -1.988 172.685 174.700 -0.045 0.000 1.095 54 T CA -3.067 59.027 62.100 -0.011 0.000 1.026 54 T CB 2.188 71.026 68.868 -0.050 0.000 1.390 54 T HN 0.236 8.490 8.240 0.023 0.000 0.513 55 A N -0.026 122.725 122.820 -0.116 0.000 2.388 55 A HA 0.331 4.803 4.320 -0.099 -0.211 0.257 55 A C 0.483 177.912 177.584 -0.258 0.000 1.095 55 A CA -0.555 51.377 52.037 -0.175 0.000 0.791 55 A CB 0.995 19.827 19.000 -0.280 0.000 1.029 55 A HN 0.389 8.462 8.150 -0.128 0.000 0.489 56 A N 4.418 127.048 122.820 -0.317 0.000 1.940 56 A HA -0.352 3.737 4.320 -0.385 0.000 0.219 56 A C 1.109 178.499 177.584 -0.323 0.000 1.176 56 A CA 3.251 54.977 52.037 -0.519 0.000 0.631 56 A CB -0.263 17.972 19.000 -1.275 0.000 0.814 56 A HN 0.403 8.370 8.150 -0.283 0.013 0.446 57 H N -5.314 113.668 119.070 -0.147 0.000 2.521 57 H HA -0.112 4.542 4.556 0.163 0.000 0.286 57 H C -0.580 174.815 175.328 0.112 0.000 1.034 57 H CA 1.056 57.152 56.048 0.080 0.000 1.278 57 H CB -1.209 28.630 29.762 0.129 0.000 1.386 57 H HN -0.184 8.323 8.280 -0.087 -0.280 0.567 58 C N 2.104 121.211 119.300 -0.322 0.000 2.693 58 C HA -0.140 4.358 4.460 0.064 0.000 0.393 58 C C 0.356 175.513 174.990 0.279 0.000 1.348 58 C CA -0.046 58.963 59.018 -0.015 0.000 1.508 58 C CB -3.234 24.407 27.740 -0.165 0.000 2.295 58 C HN -0.593 7.294 8.230 -0.518 0.033 0.605 59 A N 6.802 129.634 122.820 0.020 0.000 2.359 59 A HA -0.317 4.019 4.320 0.028 0.000 0.302 59 A C 0.781 178.402 177.584 0.062 0.000 0.866 59 A CA 1.123 53.162 52.037 0.003 0.000 1.251 59 A CB 0.337 19.293 19.000 -0.073 0.000 0.694 59 A HN 0.389 8.518 8.150 -0.035 0.000 0.325 60 Q N 3.622 123.504 119.800 0.136 0.000 2.224 60 Q HA -0.291 4.338 4.340 0.481 0.000 0.203 60 Q C 1.139 177.246 176.000 0.178 0.000 0.970 60 Q CA 2.540 58.496 55.803 0.254 0.000 0.865 60 Q CB -0.321 28.507 28.738 0.150 0.000 0.922 60 Q HN 0.749 9.076 8.270 0.095 0.000 0.445 61 S N 0.074 115.794 115.700 0.033 0.000 2.469 61 S HA -0.169 4.310 4.470 0.016 0.000 0.238 61 S C 1.206 175.745 174.600 -0.102 0.000 0.998 61 S CA 1.667 59.858 58.200 -0.016 0.000 0.957 61 S CB -0.681 62.498 63.200 -0.035 0.000 0.764 61 S HN -0.071 8.224 8.310 0.018 0.026 0.514 62 G N -0.434 108.211 108.800 -0.259 0.000 2.598 62 G HA2 -0.112 3.645 3.960 -0.338 0.000 0.215 62 G HA3 -0.112 3.450 3.960 -0.663 0.000 0.215 62 G C -1.513 173.057 174.900 -0.550 0.000 1.131 62 G CA 0.422 45.235 45.100 -0.479 0.000 0.785 62 G HN -0.538 7.553 8.290 -0.248 0.050 0.539 63 F N -0.185 119.709 119.950 -0.093 0.000 2.399 63 F HA 0.764 5.459 4.527 -0.088 -0.221 0.334 63 F C -1.246 174.528 175.800 -0.044 0.000 1.097 63 F CA -0.831 57.127 58.000 -0.070 0.000 1.076 63 F CB 2.039 41.015 39.000 -0.040 0.000 1.162 63 F HN -0.775 7.413 8.300 -0.074 0.068 0.495 64 Q N 0.526 120.412 119.800 0.143 0.000 3.146 64 Q HA 0.793 5.313 4.340 0.077 -0.134 0.318 64 Q C -1.800 174.243 176.000 0.071 0.000 0.992 64 Q CA -1.767 54.081 55.803 0.075 0.000 0.809 64 Q CB 4.927 33.675 28.738 0.016 0.000 1.490 64 Q HN 0.191 8.553 8.270 0.154 0.000 0.493 65 R N -2.149 118.340 120.500 -0.018 0.000 2.979 65 R HA 0.241 4.769 4.340 0.000 -0.188 0.245 65 R C -2.922 173.386 176.300 0.014 0.000 1.104 65 R CA 0.606 56.693 56.100 -0.022 0.000 1.056 65 R CB 3.240 33.491 30.300 -0.081 0.000 1.265 65 R HN 0.550 8.800 8.270 -0.033 0.000 0.470 70 S N -1.037 114.732 115.700 0.115 0.000 2.549 70 S HA 0.220 4.752 4.470 0.104 0.000 0.280 70 S C -0.404 174.341 174.600 0.242 0.000 1.109 70 S CA -1.245 57.034 58.200 0.132 0.000 0.905 70 S CB 1.585 64.840 63.200 0.091 0.000 1.081 70 S HN -0.570 7.783 8.310 0.139 0.040 0.477 71 L N 2.479 123.833 121.223 0.218 0.000 2.179 71 L HA -0.082 4.445 4.340 0.311 0.000 0.208 71 L C 1.348 178.503 176.870 0.475 0.000 1.096 71 L CA 0.961 55.972 54.840 0.286 0.000 0.779 71 L CB -0.140 42.009 42.059 0.150 0.000 0.922 71 L HN 0.283 8.606 8.230 0.155 0.000 0.443 72 S N 1.143 117.017 115.700 0.290 0.000 2.565 72 S HA 0.201 4.729 4.470 0.097 0.000 0.274 72 S C 1.110 175.762 174.600 0.087 0.000 1.309 72 S CA -0.923 57.426 58.200 0.248 0.000 1.043 72 S CB 0.693 63.963 63.200 0.117 0.000 0.939 72 S HN -0.206 nan 8.310 nan 0.000 0.504 73 R N 1.976 122.373 120.500 -0.173 0.000 2.275 73 R HA 0.050 4.449 4.340 0.097 0.000 0.199 73 R C 2.330 178.454 176.300 -0.294 0.000 0.989 73 R CA 0.305 56.005 56.100 -0.667 0.000 1.016 73 R CB -0.345 29.287 30.300 -1.114 0.000 0.918 73 R HN 0.519 nan 8.270 nan 0.000 0.473 74 T N -1.775 112.704 114.554 -0.125 0.000 2.990 74 T HA 0.108 4.517 4.350 0.097 0.000 0.249 74 T C 0.813 175.488 174.700 -0.043 0.000 1.039 74 T CA -0.826 61.231 62.100 -0.071 0.000 1.036 74 T CB 0.168 69.020 68.868 -0.028 0.000 0.994 74 T HN 0.316 nan 8.240 nan 0.000 0.489 75 S N 0.309 115.994 115.700 -0.024 0.000 2.688 75 S HA 0.379 4.907 4.470 0.097 0.000 0.275 75 S C -1.450 173.152 174.600 0.005 0.000 1.175 75 S CA -0.354 57.841 58.200 -0.008 0.000 0.818 75 S CB 1.963 65.166 63.200 0.004 0.000 1.157 75 S HN -0.586 nan 8.310 nan 0.000 0.482 81 I N 2.471 123.058 120.570 0.028 0.000 2.465 81 I HA 0.359 4.543 4.170 0.023 0.000 0.291 81 I C -0.686 175.447 176.117 0.027 0.000 1.014 81 I CA -1.838 59.479 61.300 0.029 0.000 1.093 81 I CB 2.213 40.237 38.000 0.039 0.000 1.267 81 I HN 0.203 8.433 8.210 0.033 0.000 0.431 82 T N 2.927 117.493 114.554 0.020 0.000 2.952 82 T HA 0.328 4.886 4.350 0.017 -0.198 0.286 82 T C -0.957 173.758 174.700 0.025 0.000 1.024 82 T CA -1.887 60.224 62.100 0.017 0.000 1.029 82 T CB 1.875 70.746 68.868 0.005 0.000 1.094 82 T HN 0.231 8.482 8.240 0.018 0.000 0.515 83 S N 1.011 116.727 115.700 0.028 0.000 2.537 83 S HA 0.330 4.816 4.470 0.026 0.000 0.270 83 S C -1.741 172.879 174.600 0.035 0.000 1.142 83 S CA -1.004 57.214 58.200 0.030 0.000 0.870 83 S CB 2.186 65.407 63.200 0.036 0.000 1.112 83 S HN 0.047 8.374 8.310 0.027 0.000 0.466 84 S N 3.435 119.154 115.700 0.032 0.000 2.661 84 S HA 0.282 4.785 4.470 0.055 0.000 0.265 84 S C -0.239 174.388 174.600 0.045 0.000 1.225 84 S CA 0.162 58.388 58.200 0.043 0.000 0.986 84 S CB 1.441 64.659 63.200 0.030 0.000 1.008 84 S HN 0.360 8.686 8.310 0.026 0.000 0.565 85 L N -1.229 120.028 121.223 0.058 0.000 2.322 85 L HA 0.365 4.851 4.340 0.029 -0.128 0.279 85 L C -0.033 176.855 176.870 0.030 0.000 1.036 85 L CA -0.745 54.121 54.840 0.043 0.000 0.807 85 L CB 1.247 43.338 42.059 0.055 0.000 1.226 85 L HN 0.425 8.698 8.230 0.073 0.000 0.433 86 S N 2.829 118.538 115.700 0.016 0.000 2.475 86 S HA 0.166 4.645 4.470 0.014 0.000 0.224 86 S C -0.409 174.195 174.600 0.006 0.000 1.042 86 S CA 0.522 58.729 58.200 0.011 0.000 0.935 86 S CB 1.280 64.484 63.200 0.006 0.000 0.801 86 S HN 0.534 8.744 8.310 0.011 0.106 0.509 87 S N -1.552 114.147 115.700 -0.002 0.000 2.587 87 S HA 0.143 4.748 4.470 -0.003 -0.137 0.269 87 S C -2.133 172.451 174.600 -0.027 0.000 1.154 87 S CA -0.304 57.889 58.200 -0.011 0.000 0.824 87 S CB 2.339 65.529 63.200 -0.015 0.000 1.118 87 S HN -0.718 7.589 8.310 -0.005 0.000 0.462 88 V N 0.142 120.036 119.914 -0.032 0.000 2.686 88 V HA 0.444 4.664 4.120 -0.059 -0.136 0.306 88 V C -0.841 175.225 176.094 -0.047 0.000 1.065 88 V CA -0.876 61.394 62.300 -0.049 0.000 0.894 88 V CB 2.802 34.592 31.823 -0.056 0.000 1.004 88 V HN 0.321 8.496 8.190 -0.025 0.000 0.424 89 R N 7.169 127.643 120.500 -0.044 0.000 2.473 89 R HA 0.276 4.582 4.340 -0.057 0.000 0.303 89 R C -2.057 174.278 176.300 0.060 0.000 1.002 89 R CA -1.531 54.545 56.100 -0.040 0.000 0.884 89 R CB 2.319 32.532 30.300 -0.144 0.000 1.173 89 R HN 0.556 8.804 8.270 -0.036 0.000 0.464 90 V N 6.157 126.062 119.914 -0.015 0.000 2.904 90 V HA -0.080 4.097 4.120 -0.082 -0.106 0.305 90 V C -0.465 175.482 176.094 -0.245 0.000 1.067 90 V CA -0.328 61.914 62.300 -0.098 0.000 1.044 90 V CB 1.499 33.252 31.823 -0.117 0.000 1.050 90 V HN 0.279 8.449 8.190 -0.032 0.000 0.475 91 H N 5.667 124.329 119.070 -0.679 0.000 3.064 91 H HA -0.068 3.201 4.556 -2.146 0.000 0.329 91 H C 0.597 175.677 175.328 -0.413 0.000 1.020 91 H CA 0.704 56.087 56.048 -1.108 0.000 1.402 91 H CB 0.992 30.260 29.762 -0.823 0.000 1.379 91 H HN -0.266 7.774 8.280 -0.400 0.000 0.594 92 P HA -0.035 4.346 4.420 -0.066 0.000 0.225 92 P C -0.445 176.903 177.300 0.079 0.000 1.148 92 P CA 1.572 64.609 63.100 -0.105 0.000 0.779 92 P CB 0.301 31.940 31.700 -0.102 0.000 0.780 93 S N -2.974 112.917 115.700 0.319 0.000 2.602 93 S HA 0.084 4.625 4.470 0.119 0.000 0.240 93 S C -0.825 173.862 174.600 0.145 0.000 0.992 93 S CA -0.558 57.767 58.200 0.209 0.000 0.971 93 S CB 0.613 63.925 63.200 0.188 0.000 0.855 93 S HN -0.491 8.201 8.310 0.721 0.051 0.481 94 Y N 4.492 124.801 120.300 0.014 0.000 2.717 94 Y HA -0.109 4.591 4.550 -0.093 -0.207 0.330 94 Y C -0.332 175.538 175.900 -0.050 0.000 1.217 94 Y CA 1.179 59.248 58.100 -0.053 0.000 1.506 94 Y CB 0.272 38.706 38.460 -0.044 0.000 1.268 94 Y HN -0.640 7.655 8.280 0.296 0.162 0.561 95 S N 7.116 122.550 115.700 -0.444 0.000 2.584 95 S HA 0.155 4.306 4.470 -0.533 0.000 0.280 95 S C -1.457 172.869 174.600 -0.458 0.000 1.162 95 S CA -0.097 57.832 58.200 -0.451 0.000 0.951 95 S CB 2.447 65.519 63.200 -0.214 0.000 1.108 95 S HN -0.148 7.960 8.310 -0.337 0.000 0.464 100 N N 1.479 120.106 118.700 -0.121 0.000 2.514 100 N HA 0.022 4.760 4.740 -0.004 0.000 0.277 100 N C -0.918 174.616 175.510 0.039 0.000 1.126 100 N CA 0.512 53.539 53.050 -0.037 0.000 0.978 100 N CB 1.067 39.506 38.487 -0.079 0.000 1.106 100 N HN -0.372 7.817 8.380 -0.201 0.069 0.461 101 N N -0.460 118.230 118.700 -0.018 0.000 2.746 101 N HA -0.380 4.224 4.740 -0.226 0.000 0.250 101 N C -1.451 174.049 175.510 -0.015 0.000 1.055 101 N CA 1.404 54.356 53.050 -0.163 0.000 0.699 101 N CB -1.062 37.162 38.487 -0.440 0.000 0.919 101 N HN 0.807 9.177 8.380 -0.016 0.000 0.548 102 D N -0.290 120.145 120.400 0.059 0.000 2.845 102 D HA 0.068 4.668 4.640 -0.067 0.000 0.235 102 D C -1.797 174.465 176.300 -0.064 0.000 1.158 102 D CA -0.647 53.373 54.000 0.032 0.000 0.990 102 D CB -0.812 40.105 40.800 0.196 0.000 1.094 102 D HN 0.126 8.533 8.370 0.062 0.000 0.486 103 L N 0.050 121.200 121.223 -0.121 0.000 2.388 103 L HA 0.786 5.297 4.340 -0.011 -0.178 0.264 103 L C -2.418 174.438 176.870 -0.024 0.000 0.998 103 L CA -1.373 53.462 54.840 -0.009 0.000 0.817 103 L CB 4.900 47.064 42.059 0.174 0.000 1.338 103 L HN -0.463 7.591 8.230 -0.171 0.073 0.414 104 A N -0.304 122.557 122.820 0.067 0.000 2.515 104 A HA 0.826 5.413 4.320 0.217 -0.136 0.298 104 A C -2.247 175.419 177.584 0.137 0.000 1.059 104 A CA -1.543 50.559 52.037 0.107 0.000 0.698 104 A CB 4.161 23.121 19.000 -0.067 0.000 1.289 104 A HN 0.717 8.900 8.150 0.055 0.000 0.404 105 I N 1.325 121.975 120.570 0.134 0.000 2.321 105 I HA 0.530 4.844 4.170 -0.007 -0.148 0.291 105 I C -1.239 174.859 176.117 -0.033 0.000 0.998 105 I CA -2.044 59.252 61.300 -0.005 0.000 1.227 105 I CB 0.739 38.659 38.000 -0.133 0.000 1.368 105 I HN 0.253 8.596 8.210 0.222 0.000 0.466 106 L N 7.259 128.458 121.223 -0.041 0.000 2.317 106 L HA 0.546 5.005 4.340 -0.056 -0.153 0.281 106 L C -0.546 176.303 176.870 -0.035 0.000 1.024 106 L CA -1.550 53.260 54.840 -0.050 0.000 0.810 106 L CB 1.794 43.816 42.059 -0.062 0.000 1.240 106 L HN 0.784 8.994 8.230 -0.033 0.000 0.427 107 K N 2.127 122.509 120.400 -0.030 0.000 2.159 107 K HA 0.681 5.190 4.320 -0.023 -0.202 0.266 107 K C -0.546 176.050 176.600 -0.007 0.000 0.975 107 K CA -2.574 53.701 56.287 -0.020 0.000 0.865 107 K CB 1.882 34.371 32.500 -0.018 0.000 1.087 107 K HN 0.157 8.388 8.250 -0.032 0.000 0.446 108 L N 3.877 125.100 121.223 -0.001 0.000 2.312 108 L HA 0.228 4.708 4.340 0.015 -0.131 0.281 108 L C 0.019 176.896 176.870 0.012 0.000 1.070 108 L CA -0.317 54.530 54.840 0.012 0.000 0.805 108 L CB 0.380 42.451 42.059 0.020 0.000 1.174 108 L HN 0.250 8.477 8.230 -0.006 0.000 0.434 109 S N 1.573 117.283 115.700 0.017 0.000 2.423 109 S HA -0.107 4.370 4.470 0.012 0.000 0.231 109 S C 0.508 175.118 174.600 0.017 0.000 1.014 109 S CA 2.916 61.125 58.200 0.016 0.000 0.965 109 S CB 0.688 63.899 63.200 0.017 0.000 0.785 109 S HN 0.277 8.600 8.310 0.021 0.000 0.495 110 T N 4.096 118.663 114.554 0.022 0.000 2.815 110 T HA 0.130 4.493 4.350 0.022 0.000 0.289 110 T C -1.525 173.195 174.700 0.033 0.000 1.000 110 T CA -0.573 61.542 62.100 0.025 0.000 0.958 110 T CB 1.607 70.491 68.868 0.026 0.000 0.944 110 T HN -0.576 7.641 8.240 0.024 0.037 0.442 111 S N 6.007 121.727 115.700 0.033 0.000 2.564 111 S HA 0.038 4.704 4.470 0.042 -0.171 0.278 111 S C -0.298 174.342 174.600 0.068 0.000 1.333 111 S CA 1.056 59.283 58.200 0.045 0.000 1.048 111 S CB 0.849 64.072 63.200 0.038 0.000 0.900 111 S HN 0.271 8.598 8.310 0.029 0.000 0.505 112 I N 4.755 125.387 120.570 0.103 0.000 2.382 112 I HA 0.389 4.617 4.170 0.097 0.000 0.285 112 I C -1.896 174.336 176.117 0.193 0.000 1.007 112 I CA -3.201 58.177 61.300 0.130 0.000 1.142 112 I CB 1.708 39.793 38.000 0.142 0.000 1.289 112 I HN 0.303 8.467 8.210 0.108 0.110 0.453 113 P HA 0.274 4.811 4.420 0.195 0.000 0.278 113 P C -1.000 176.310 177.300 0.018 0.000 1.238 113 P CA -0.833 62.340 63.100 0.121 0.000 0.794 113 P CB 0.425 32.164 31.700 0.065 0.000 0.955 114 S N 2.272 117.898 115.700 -0.123 0.000 2.603 114 S HA -0.124 4.132 4.470 -0.357 0.000 0.268 114 S C -0.260 174.256 174.600 -0.140 0.000 1.317 114 S CA 0.548 58.549 58.200 -0.331 0.000 1.012 114 S CB 0.523 63.330 63.200 -0.655 0.000 0.926 114 S HN -0.139 8.154 8.310 -0.029 0.000 0.539 115 G N 3.697 112.421 108.800 -0.126 0.000 2.316 115 G HA2 -0.161 3.761 3.960 -0.064 0.000 0.468 115 G HA3 -0.161 3.770 3.960 -0.048 0.000 0.468 115 G C -1.329 173.542 174.900 -0.048 0.000 1.523 115 G CA -0.770 44.290 45.100 -0.067 0.000 0.972 115 G HN 0.258 8.452 8.290 -0.159 0.000 0.667 116 G N 1.679 110.459 108.800 -0.034 0.000 2.583 116 G HA2 -0.361 3.587 3.960 -0.021 0.000 0.292 116 G HA3 -0.361 3.588 3.960 -0.018 0.000 0.292 116 G C -0.800 174.083 174.900 -0.028 0.000 1.203 116 G CA 0.243 45.329 45.100 -0.024 0.000 0.987 116 G HN 0.185 8.456 8.290 -0.033 0.000 0.554 117 N N 2.841 121.530 118.700 -0.018 0.000 2.383 117 N HA 0.075 4.800 4.740 -0.026 0.000 0.192 117 N C -1.061 174.441 175.510 -0.014 0.000 1.141 117 N CA 0.244 53.284 53.050 -0.017 0.000 0.851 117 N CB 0.139 38.623 38.487 -0.004 0.000 0.976 117 N HN 0.174 8.547 8.380 -0.011 0.000 0.465 118 I N -0.806 119.749 120.570 -0.027 0.000 2.392 118 I HA 0.330 4.702 4.170 -0.002 -0.203 0.295 118 I C -1.021 175.030 176.117 -0.109 0.000 0.985 118 I CA -0.858 60.421 61.300 -0.035 0.000 1.221 118 I CB 1.937 39.924 38.000 -0.022 0.000 1.366 118 I HN -0.618 7.502 8.210 -0.032 0.071 0.467 119 G N 4.294 113.040 108.800 -0.091 0.000 2.687 119 G HA2 0.406 4.099 3.960 -0.445 0.000 0.291 119 G HA3 0.406 4.317 3.960 -0.081 0.000 0.291 119 G C -2.597 172.285 174.900 -0.031 0.000 1.420 119 G CA -0.685 44.296 45.100 -0.198 0.000 0.796 119 G HN -0.297 7.883 8.290 0.001 0.110 0.485 120 Y N -1.752 118.646 120.300 0.163 0.000 2.420 120 Y HA 0.506 5.318 4.550 0.180 -0.155 0.334 120 Y C 0.069 176.024 175.900 0.091 0.000 1.094 120 Y CA -2.593 55.591 58.100 0.139 0.000 1.126 120 Y CB 1.659 40.157 38.460 0.063 0.000 1.217 120 Y HN 0.100 8.323 8.280 -0.094 0.000 0.462 121 A N 2.316 125.193 122.820 0.094 0.000 2.425 121 A HA 0.008 3.981 4.320 -0.579 0.000 0.249 121 A C -0.508 176.973 177.584 -0.172 0.000 1.084 121 A CA -0.047 51.755 52.037 -0.391 0.000 0.781 121 A CB 0.857 19.410 19.000 -0.745 0.000 1.019 121 A HN 0.162 8.403 8.150 0.152 0.000 0.490 122 R N 1.215 121.612 120.500 -0.171 0.000 2.297 122 R HA 0.214 4.521 4.340 -0.055 0.000 0.308 122 R C -1.196 175.031 176.300 -0.121 0.000 1.029 122 R CA -1.711 54.336 56.100 -0.088 0.000 0.929 122 R CB 0.821 31.104 30.300 -0.028 0.000 1.046 122 R HN 0.406 8.556 8.270 -0.200 0.000 0.461 123 L N 2.397 123.571 121.223 -0.080 0.000 2.343 123 L HA 0.352 4.641 4.340 -0.084 0.000 0.275 123 L C 0.312 177.158 176.870 -0.039 0.000 1.056 123 L CA -1.227 53.574 54.840 -0.065 0.000 0.804 123 L CB 1.495 43.527 42.059 -0.045 0.000 1.203 123 L HN 0.432 8.625 8.230 -0.061 0.000 0.440 124 A N 0.693 123.495 122.820 -0.031 0.000 2.531 124 A HA -0.083 4.217 4.320 -0.034 0.000 0.236 124 A C -0.600 176.974 177.584 -0.017 0.000 1.062 124 A CA 0.255 52.275 52.037 -0.028 0.000 0.760 124 A CB 0.860 19.840 19.000 -0.033 0.000 0.995 124 A HN 0.061 8.192 8.150 -0.030 0.000 0.501 125 A N 2.474 125.282 122.820 -0.019 0.000 2.520 125 A HA -0.118 4.196 4.320 -0.010 0.000 0.235 125 A C 0.064 177.647 177.584 -0.001 0.000 1.065 125 A CA -0.042 51.988 52.037 -0.011 0.000 0.764 125 A CB 0.358 19.350 19.000 -0.014 0.000 1.002 125 A HN 0.266 8.400 8.150 -0.026 0.000 0.502 126 S N 2.558 118.262 115.700 0.006 0.000 2.563 126 S HA -0.496 4.117 4.470 0.028 -0.126 0.294 126 S C 1.856 176.465 174.600 0.015 0.000 1.279 126 S CA 1.563 59.774 58.200 0.018 0.000 1.069 126 S CB -0.236 62.976 63.200 0.019 0.000 0.828 126 S HN 0.115 8.427 8.310 0.003 0.000 0.497 127 G N 7.958 116.772 108.800 0.023 0.000 2.179 127 G HA2 -0.399 3.577 3.960 0.027 0.000 0.260 127 G HA3 -0.399 3.571 3.960 0.016 0.000 0.260 127 G C -0.304 174.599 174.900 0.006 0.000 0.977 127 G CA -0.099 45.013 45.100 0.019 0.000 0.641 127 G HN 0.342 8.652 8.290 0.033 0.000 0.533 128 S N 0.806 116.502 115.700 -0.006 0.000 2.593 128 S HA 0.008 4.462 4.470 -0.027 0.000 0.269 128 S C -1.263 173.313 174.600 -0.040 0.000 1.334 128 S CA 0.299 58.482 58.200 -0.028 0.000 1.015 128 S CB 1.598 64.772 63.200 -0.044 0.000 0.912 128 S HN -0.419 7.817 8.310 -0.002 0.073 0.541 129 D N 0.427 120.787 120.400 -0.068 0.000 2.890 129 D HA 0.305 4.881 4.640 -0.107 0.000 0.233 129 D C -2.059 174.145 176.300 -0.160 0.000 1.306 129 D CA -2.654 51.291 54.000 -0.092 0.000 0.929 129 D CB 2.265 43.048 40.800 -0.028 0.000 1.512 129 D HN 0.042 8.371 8.370 -0.067 0.000 0.568 130 P HA -0.003 4.259 4.420 -0.262 0.000 0.264 130 P C -0.625 176.572 177.300 -0.172 0.000 1.193 130 P CA -0.436 62.471 63.100 -0.322 0.000 0.763 130 P CB 0.478 31.780 31.700 -0.664 0.000 0.810 131 V N 3.031 122.876 119.914 -0.115 0.000 2.555 131 V HA -0.084 4.006 4.120 -0.050 0.000 0.286 131 V C 0.674 176.741 176.094 -0.044 0.000 1.044 131 V CA -0.296 61.967 62.300 -0.062 0.000 1.026 131 V CB 0.306 32.100 31.823 -0.048 0.000 0.981 131 V HN 0.186 8.303 8.190 -0.122 0.000 0.480 132 A N 6.631 129.440 122.820 -0.018 0.000 2.565 132 A HA -0.310 4.127 4.320 0.008 -0.112 0.237 132 A C 0.839 178.419 177.584 -0.006 0.000 1.053 132 A CA 1.289 53.325 52.037 -0.001 0.000 0.755 132 A CB -0.222 18.783 19.000 0.010 0.000 0.980 132 A HN 0.248 8.390 8.150 -0.014 0.000 0.506 133 G N 3.644 112.444 108.800 -0.000 0.000 2.225 133 G HA2 -0.370 3.592 3.960 0.002 0.000 0.254 133 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.254 133 G C 0.094 174.989 174.900 -0.010 0.000 0.988 133 G CA -0.315 44.783 45.100 -0.003 0.000 0.625 133 G HN 0.419 8.604 8.290 0.007 0.110 0.527 134 S N 0.989 116.676 115.700 -0.021 0.000 2.584 134 S HA 0.024 4.481 4.470 -0.023 0.000 0.270 134 S C -0.870 173.716 174.600 -0.024 0.000 1.346 134 S CA 0.128 58.311 58.200 -0.029 0.000 1.018 134 S CB 1.850 65.021 63.200 -0.048 0.000 0.899 134 S HN -0.470 7.739 8.310 -0.025 0.086 0.542 135 S N 1.010 116.698 115.700 -0.020 0.000 2.586 135 S HA 0.171 4.637 4.470 -0.007 0.000 0.274 135 S C 0.433 175.022 174.600 -0.018 0.000 1.281 135 S CA -0.317 57.877 58.200 -0.011 0.000 1.035 135 S CB 0.503 63.700 63.200 -0.004 0.000 0.962 135 S HN 0.061 8.359 8.310 -0.021 0.000 0.512 136 A N 6.361 129.174 122.820 -0.012 0.000 2.475 136 A HA 0.654 4.969 4.320 -0.010 0.000 0.301 136 A C -1.910 175.675 177.584 0.002 0.000 1.059 136 A CA -0.441 51.587 52.037 -0.016 0.000 0.710 136 A CB 2.964 21.938 19.000 -0.043 0.000 1.288 136 A HN 0.245 nan 8.150 nan 0.000 0.408 137 T N 3.814 118.386 114.554 0.030 0.000 2.812 137 T HA 0.682 5.244 4.350 0.037 -0.189 0.282 137 T C -0.821 173.884 174.700 0.009 0.000 0.990 137 T CA -0.414 61.722 62.100 0.060 0.000 0.960 137 T CB 1.816 70.779 68.868 0.158 0.000 0.948 137 T HN 0.142 8.406 8.240 0.040 0.000 0.438 138 V N 5.753 125.641 119.914 -0.042 0.000 2.715 138 V HA 0.824 5.033 4.120 -0.135 -0.171 0.310 138 V C -2.305 173.675 176.094 -0.190 0.000 1.054 138 V CA -2.618 59.620 62.300 -0.103 0.000 0.928 138 V CB 2.991 34.805 31.823 -0.015 0.000 1.007 138 V HN 0.561 8.741 8.190 -0.018 0.000 0.437 139 A N 2.233 124.855 122.820 -0.330 0.000 2.539 139 A HA 1.051 5.327 4.320 -0.327 -0.152 0.296 139 A C -2.003 175.362 177.584 -0.365 0.000 1.073 139 A CA -1.770 49.999 52.037 -0.446 0.000 0.700 139 A CB 4.028 22.466 19.000 -0.936 0.000 1.296 139 A HN -0.097 7.875 8.150 -0.297 0.000 0.405 140 G N -1.194 107.363 108.800 -0.406 0.000 2.342 140 G HA2 0.235 3.937 3.960 -0.429 0.000 0.297 140 G HA3 0.235 4.270 3.960 -0.126 -0.151 0.297 140 G C -1.877 172.803 174.900 -0.366 0.000 1.313 140 G CA 0.524 45.422 45.100 -0.336 0.000 0.830 140 G HN 0.007 8.045 8.290 -0.420 0.000 0.506 141 W N 0.142 121.436 121.300 -0.010 0.000 3.102 141 W HA 0.326 4.991 4.660 0.009 0.000 0.401 141 W C -1.148 175.376 176.519 0.008 0.000 1.070 141 W CA -0.561 56.788 57.345 0.007 0.000 1.921 141 W CB 1.020 30.493 29.460 0.021 0.000 1.118 141 W HN 0.490 8.888 8.180 0.362 0.000 0.647 142 G N -2.232 106.659 108.800 0.152 0.000 2.563 142 G HA2 0.091 4.130 3.960 0.110 0.000 0.283 142 G HA3 0.091 4.206 3.960 0.062 -0.118 0.283 142 G C -1.256 173.684 174.900 0.066 0.000 1.309 142 G CA -1.204 43.953 45.100 0.095 0.000 1.022 142 G HN -0.499 8.082 8.290 0.103 -0.229 0.501 143 A N 0.583 123.431 122.820 0.046 0.000 2.498 143 A HA 0.008 4.356 4.320 0.046 0.000 0.239 143 A C 0.266 177.865 177.584 0.026 0.000 1.068 143 A CA 0.668 52.727 52.037 0.037 0.000 0.766 143 A CB 0.746 19.762 19.000 0.027 0.000 1.003 143 A HN -0.207 7.967 8.150 0.040 0.000 0.497 144 T N -0.334 114.235 114.554 0.024 0.000 3.040 144 T HA 0.172 4.827 4.350 0.012 -0.297 0.250 144 T C 1.016 175.725 174.700 0.015 0.000 1.058 144 T CA -0.045 62.065 62.100 0.017 0.000 0.988 144 T CB 0.659 69.538 68.868 0.018 0.000 0.993 144 T HN 0.215 8.473 8.240 0.029 0.000 0.519 145 S N 1.895 117.605 115.700 0.017 0.000 2.538 145 S HA 0.201 4.729 4.470 0.097 0.000 0.288 145 S C -0.568 174.039 174.600 0.013 0.000 1.108 145 S CA -0.842 57.367 58.200 0.014 0.000 0.971 145 S CB 1.224 64.433 63.200 0.015 0.000 1.041 145 S HN -0.289 nan 8.310 nan 0.000 0.483 146 E N 4.189 124.396 120.200 0.010 0.000 2.608 146 E HA -0.234 4.174 4.350 0.097 0.000 0.259 146 E C 0.307 176.912 176.600 0.008 0.000 0.951 146 E CA 0.259 56.663 56.400 0.007 0.000 0.945 146 E CB 0.459 30.162 29.700 0.004 0.000 0.916 146 E HN 0.321 nan 8.360 nan 0.000 0.477 147 G N 4.512 113.316 108.800 0.007 0.000 2.324 147 G HA2 -0.399 3.568 3.960 0.011 0.000 0.292 147 G HA3 -0.399 3.566 3.960 0.009 0.000 0.292 147 G C -0.970 173.939 174.900 0.015 0.000 1.079 147 G CA 0.124 45.231 45.100 0.010 0.000 1.026 147 G HN 0.515 8.809 8.290 0.006 0.000 0.506 148 G N -1.566 107.246 108.800 0.020 0.000 2.389 148 G HA2 0.311 4.284 3.960 0.021 0.000 0.317 148 G HA3 0.311 4.286 3.960 0.025 0.000 0.317 148 G C 0.142 175.058 174.900 0.028 0.000 1.137 148 G CA -1.289 43.826 45.100 0.023 0.000 0.870 148 G HN -0.498 7.804 8.290 0.020 0.000 0.496 149 S N 2.456 118.172 115.700 0.026 0.000 2.453 149 S HA -0.239 4.248 4.470 0.027 0.000 0.231 149 S C 0.228 174.848 174.600 0.033 0.000 1.005 149 S CA 1.759 59.975 58.200 0.028 0.000 0.949 149 S CB 0.521 63.734 63.200 0.023 0.000 0.774 149 S HN 0.588 8.912 8.310 0.024 0.000 0.510 150 S N 0.074 115.796 115.700 0.036 0.000 2.533 150 S HA 0.222 4.719 4.470 0.046 0.000 0.271 150 S C -1.568 173.063 174.600 0.051 0.000 1.143 150 S CA -0.700 57.526 58.200 0.043 0.000 0.891 150 S CB 1.889 65.112 63.200 0.039 0.000 1.105 150 S HN -0.775 7.513 8.310 0.034 0.043 0.468 151 T N 6.206 120.799 114.554 0.065 0.000 2.795 151 T HA 0.345 4.746 4.350 0.084 0.000 0.282 151 T C -1.874 172.889 174.700 0.104 0.000 0.980 151 T CA -2.471 59.681 62.100 0.087 0.000 1.012 151 T CB 0.784 69.709 68.868 0.096 0.000 0.936 151 T HN 0.173 8.451 8.240 0.063 0.000 0.457 152 P HA 0.125 4.602 4.420 0.096 0.000 0.274 152 P C -0.829 176.589 177.300 0.196 0.000 1.231 152 P CA -0.838 62.336 63.100 0.124 0.000 0.790 152 P CB 0.882 32.636 31.700 0.090 0.000 0.951 153 V N -1.241 118.770 119.914 0.163 0.000 2.323 153 V HA -0.318 3.910 4.120 0.180 0.000 0.244 153 V C -0.344 175.937 176.094 0.312 0.000 1.041 153 V CA 2.846 65.259 62.300 0.188 0.000 1.025 153 V CB 0.466 32.357 31.823 0.114 0.000 0.656 153 V HN 0.042 8.306 8.190 0.122 0.000 0.451 154 N N -3.978 114.860 118.700 0.229 0.000 2.466 154 N HA 0.152 5.317 4.740 0.347 -0.217 0.294 154 N C -0.061 175.460 175.510 0.018 0.000 1.129 154 N CA -1.194 51.984 53.050 0.214 0.000 0.931 154 N CB 0.934 39.491 38.487 0.117 0.000 1.193 154 N HN -0.662 7.814 8.380 0.160 0.000 0.500 155 L N 2.605 123.716 121.223 -0.186 0.000 2.525 155 L HA -0.152 3.436 4.340 -1.253 0.000 0.278 155 L C -1.211 175.456 176.870 -0.338 0.000 1.218 155 L CA 0.928 55.352 54.840 -0.694 0.000 0.878 155 L CB 0.610 42.265 42.059 -0.674 0.000 1.127 155 L HN -0.060 8.179 8.230 0.014 0.000 0.492 156 L N 5.200 126.217 121.223 -0.344 0.000 2.322 156 L HA 0.737 5.158 4.340 -0.117 -0.152 0.269 156 L C -1.293 175.477 176.870 -0.166 0.000 1.012 156 L CA -1.459 53.276 54.840 -0.174 0.000 0.815 156 L CB 2.703 44.694 42.059 -0.113 0.000 1.295 156 L HN -0.024 7.926 8.230 -0.467 0.000 0.438 157 K N -2.220 118.141 120.400 -0.065 0.000 2.512 157 K HA 1.024 5.470 4.320 -0.090 -0.180 0.263 157 K C -2.297 174.302 176.600 -0.001 0.000 0.966 157 K CA -1.708 54.562 56.287 -0.027 0.000 0.851 157 K CB 4.502 37.077 32.500 0.124 0.000 1.395 157 K HN 0.677 8.902 8.250 -0.042 0.000 0.440 158 V N 0.205 120.123 119.914 0.006 0.000 3.012 158 V HA 0.354 4.486 4.120 0.019 0.000 0.307 158 V C -2.588 173.521 176.094 0.025 0.000 1.166 158 V CA -1.895 60.415 62.300 0.016 0.000 0.974 158 V CB 4.055 35.884 31.823 0.010 0.000 1.040 158 V HN 0.453 8.641 8.190 -0.003 0.000 0.428 159 T N 8.771 123.340 114.554 0.025 0.000 2.771 159 T HA 0.805 5.372 4.350 0.025 -0.201 0.281 159 T C -0.891 173.820 174.700 0.019 0.000 0.982 159 T CA -0.391 61.723 62.100 0.024 0.000 0.978 159 T CB 0.991 69.874 68.868 0.024 0.000 0.930 159 T HN 0.204 8.458 8.240 0.023 0.000 0.447 160 V N 0.088 120.011 119.914 0.015 0.000 3.007 160 V HA 0.717 4.850 4.120 0.021 0.000 0.311 160 V C -2.890 173.214 176.094 0.017 0.000 1.120 160 V CA -4.642 57.670 62.300 0.021 0.000 0.980 160 V CB 2.268 34.113 31.823 0.036 0.000 1.033 160 V HN 0.485 8.681 8.190 0.010 0.000 0.429 161 P HA 0.302 4.916 4.420 0.009 -0.189 0.277 161 P C -0.612 176.710 177.300 0.037 0.000 1.240 161 P CA -1.503 61.609 63.100 0.019 0.000 0.798 161 P CB 1.015 32.724 31.700 0.016 0.000 0.979 162 I N 0.852 121.441 120.570 0.032 0.000 2.648 162 I HA -0.124 4.254 4.170 0.118 -0.137 0.284 162 I C 0.368 176.524 176.117 0.065 0.000 1.153 162 I CA -0.315 61.025 61.300 0.066 0.000 1.426 162 I CB -0.980 37.027 38.000 0.012 0.000 1.381 162 I HN 0.100 8.316 8.210 0.010 0.000 0.571 163 V N 8.436 128.409 119.914 0.099 0.000 2.435 163 V HA 0.218 4.370 4.120 0.052 0.000 0.290 163 V C -0.916 175.227 176.094 0.083 0.000 1.030 163 V CA -1.811 60.535 62.300 0.075 0.000 0.881 163 V CB 0.933 32.800 31.823 0.074 0.000 0.983 163 V HN 0.009 8.174 8.190 0.141 0.110 0.445 164 S N 5.621 121.354 115.700 0.055 0.000 2.563 164 S HA -0.130 4.374 4.470 0.056 0.000 0.284 164 S C 1.060 175.702 174.600 0.071 0.000 1.331 164 S CA -0.003 58.230 58.200 0.055 0.000 1.047 164 S CB 1.159 64.380 63.200 0.034 0.000 0.859 164 S HN 0.293 8.628 8.310 0.042 0.000 0.514 165 R N 4.310 124.857 120.500 0.077 0.000 2.127 165 R HA -0.421 3.977 4.340 0.097 0.000 0.238 165 R C 1.487 177.829 176.300 0.071 0.000 1.134 165 R CA 4.204 60.354 56.100 0.085 0.000 0.975 165 R CB -0.215 30.136 30.300 0.086 0.000 0.865 165 R HN 0.671 8.984 8.270 0.073 0.000 0.447 166 A N -2.559 120.293 122.820 0.054 0.000 1.877 166 A HA -0.189 4.159 4.320 0.047 0.000 0.216 166 A C 2.164 179.771 177.584 0.039 0.000 1.186 166 A CA 3.067 55.130 52.037 0.043 0.000 0.620 166 A CB -0.905 18.114 19.000 0.030 0.000 0.822 166 A HN 0.184 8.350 8.150 0.049 0.014 0.443 167 T N 0.933 115.507 114.554 0.033 0.000 2.821 167 T HA -0.420 3.933 4.350 0.005 0.000 0.267 167 T C 1.580 176.299 174.700 0.032 0.000 1.046 167 T CA 4.872 66.982 62.100 0.017 0.000 1.139 167 T CB -0.061 68.811 68.868 0.008 0.000 0.871 167 T HN -0.526 7.734 8.240 0.034 0.000 0.454 168 c N 2.147 120.790 118.600 0.072 0.000 2.425 168 c HA -0.277 4.379 4.570 0.144 0.000 0.277 168 c C 2.021 176.224 174.090 0.188 0.000 1.280 168 c CA 2.480 58.891 56.329 0.137 0.000 1.744 168 c CB -1.784 40.800 42.510 0.124 0.000 1.989 168 c HN 0.003 8.276 8.230 0.070 0.000 0.491 169 R N -0.602 119.977 120.500 0.132 0.000 2.115 169 R HA -0.262 4.319 4.340 0.183 -0.131 0.230 169 R C 2.293 178.650 176.300 0.096 0.000 1.111 169 R CA 2.756 58.936 56.100 0.134 0.000 0.976 169 R CB -0.110 30.248 30.300 0.096 0.000 0.870 169 R HN 0.010 8.343 8.270 0.104 0.000 0.445 170 A N -2.353 120.495 122.820 0.046 0.000 1.933 170 A HA -0.262 4.066 4.320 0.012 0.000 0.218 170 A C 1.996 179.554 177.584 -0.043 0.000 1.175 170 A CA 2.535 54.574 52.037 0.002 0.000 0.628 170 A CB -0.644 18.344 19.000 -0.021 0.000 0.814 170 A HN -0.499 7.592 8.150 0.044 0.085 0.444 171 Q N -2.434 117.316 119.800 -0.083 0.000 2.083 171 Q HA -0.270 3.857 4.340 -0.355 0.000 0.198 171 Q C 1.385 177.253 176.000 -0.219 0.000 0.969 171 Q CA 2.761 58.390 55.803 -0.290 0.000 0.838 171 Q CB 0.720 29.185 28.738 -0.454 0.000 0.900 171 Q HN -0.571 7.573 8.270 -0.033 0.106 0.436 172 Y N -4.897 115.464 120.300 0.100 0.000 2.594 172 Y HA 0.066 4.759 4.550 0.238 0.000 0.283 172 Y C 2.512 178.502 175.900 0.151 0.000 1.140 172 Y CA 1.289 59.501 58.100 0.186 0.000 1.261 172 Y CB 0.626 39.228 38.460 0.237 0.000 1.358 172 Y HN -0.322 8.089 8.280 0.219 0.000 0.513 173 T N 1.366 115.977 114.554 0.095 0.000 2.708 173 T HA -0.304 4.097 4.350 0.084 0.000 0.266 173 T C 1.416 176.163 174.700 0.079 0.000 1.037 173 T CA 2.807 64.955 62.100 0.079 0.000 1.146 173 T CB -0.252 68.648 68.868 0.054 0.000 0.865 173 T HN 0.170 8.458 8.240 0.080 0.000 0.435 174 S N -0.161 115.578 115.700 0.066 0.000 2.428 174 S HA -0.174 4.321 4.470 0.042 0.000 0.230 174 S C 0.560 175.194 174.600 0.057 0.000 1.014 174 S CA 1.965 60.193 58.200 0.047 0.000 0.957 174 S CB -0.275 62.939 63.200 0.024 0.000 0.784 174 S HN 0.208 8.556 8.310 0.063 0.000 0.499 175 A N 0.240 123.119 122.820 0.099 0.000 1.969 175 A HA -0.123 4.221 4.320 0.040 0.000 0.218 175 A C -0.537 177.169 177.584 0.204 0.000 1.169 175 A CA 1.322 53.437 52.037 0.130 0.000 0.635 175 A CB 0.422 19.570 19.000 0.247 0.000 0.810 175 A HN -0.254 7.921 8.150 0.115 0.045 0.445 176 I N -1.569 119.111 120.570 0.185 0.000 2.330 176 I HA 0.281 4.573 4.170 0.203 0.000 0.289 176 I C -0.613 175.571 176.117 0.111 0.000 1.001 176 I CA -3.038 58.359 61.300 0.162 0.000 1.193 176 I CB -0.681 37.396 38.000 0.129 0.000 1.345 176 I HN -0.717 7.567 8.210 0.165 0.025 0.461 177 T N 4.723 119.338 114.554 0.101 0.000 2.910 177 T HA 0.391 4.779 4.350 0.063 0.000 0.279 177 T C 0.982 175.728 174.700 0.077 0.000 0.989 177 T CA -2.220 59.923 62.100 0.071 0.000 0.968 177 T CB 2.000 70.896 68.868 0.047 0.000 1.135 177 T HN -0.415 7.897 8.240 0.121 0.000 0.562 178 N N -2.173 116.564 118.700 0.062 0.000 2.550 178 N HA -0.166 4.620 4.740 0.077 0.000 0.186 178 N C -0.045 175.512 175.510 0.078 0.000 1.110 178 N CA 1.565 54.655 53.050 0.068 0.000 0.912 178 N CB -0.698 37.822 38.487 0.053 0.000 0.968 178 N HN 0.457 8.868 8.380 0.051 0.000 0.448 179 Q N -3.796 116.044 119.800 0.067 0.000 2.220 179 Q HA 0.195 4.585 4.340 0.084 0.000 0.205 179 Q C -1.227 174.833 176.000 0.099 0.000 0.865 179 Q CA -0.611 55.232 55.803 0.067 0.000 0.960 179 Q CB 0.117 28.853 28.738 -0.003 0.000 1.097 179 Q HN -0.676 7.561 8.270 0.057 0.067 0.493 180 M N -0.834 118.837 119.600 0.118 0.000 2.530 180 M HA 0.854 5.573 4.480 0.065 -0.200 0.307 180 M C -1.638 174.765 176.300 0.170 0.000 1.161 180 M CA -0.806 54.551 55.300 0.096 0.000 0.903 180 M CB 4.717 37.364 32.600 0.078 0.000 1.711 180 M HN -0.592 7.691 8.290 0.115 0.076 0.451 181 F N -2.003 117.992 119.950 0.076 0.000 2.650 181 F HA 0.610 5.165 4.527 0.046 0.000 0.320 181 F C -2.983 172.876 175.800 0.099 0.000 1.091 181 F CA -1.905 56.135 58.000 0.066 0.000 0.962 181 F CB 2.571 41.601 39.000 0.050 0.000 1.363 181 F HN 0.304 8.479 8.300 -0.210 0.000 0.482 182 c N -1.563 117.181 118.600 0.240 0.000 2.667 182 c HA 1.049 5.825 4.570 0.039 -0.183 0.323 182 c C -1.107 173.143 174.090 0.266 0.000 1.214 182 c CA -1.781 54.632 56.329 0.138 0.000 1.721 182 c CB 3.508 46.063 42.510 0.074 0.000 2.275 182 c HN 0.557 9.016 8.230 0.382 0.000 0.491 183 A N 0.890 123.850 122.820 0.233 0.000 2.513 183 A HA 0.565 5.104 4.320 0.150 -0.128 0.296 183 A C -2.913 174.763 177.584 0.154 0.000 1.052 183 A CA -0.576 51.571 52.037 0.183 0.000 0.714 183 A CB 3.181 22.249 19.000 0.113 0.000 1.279 183 A HN 0.518 8.806 8.150 0.229 0.000 0.397 184 V N 0.898 120.833 119.914 0.035 0.000 2.547 184 V HA 0.497 4.627 4.120 0.017 0.000 0.299 184 V C 0.318 176.418 176.094 0.009 0.000 1.040 184 V CA -2.711 59.601 62.300 0.020 0.000 0.913 184 V CB 2.927 34.761 31.823 0.019 0.000 0.992 184 V HN 0.354 8.567 8.190 0.039 0.000 0.449 185 S N 6.725 122.424 115.700 -0.002 0.000 2.383 185 S HA -0.206 4.246 4.470 -0.030 0.000 0.229 185 S C 1.460 176.051 174.600 -0.015 0.000 1.030 185 S CA 3.237 61.426 58.200 -0.019 0.000 1.002 185 S CB -0.428 62.758 63.200 -0.023 0.000 0.829 185 S HN 0.491 8.801 8.310 -0.001 0.000 0.467 186 S N -3.218 112.480 115.700 -0.004 0.000 2.555 186 S HA -0.040 4.429 4.470 -0.002 0.000 0.230 186 S C 0.554 175.161 174.600 0.011 0.000 0.978 186 S CA -0.129 58.072 58.200 0.002 0.000 0.934 186 S CB -0.208 62.994 63.200 0.003 0.000 0.766 186 S HN -0.321 7.972 8.310 -0.002 0.016 0.533 187 G N 2.133 110.943 108.800 0.017 0.000 3.138 187 G HA2 -0.421 3.559 3.960 0.034 0.000 0.685 187 G HA3 -0.421 3.662 3.960 0.032 -0.104 0.685 187 G C -1.149 173.765 174.900 0.024 0.000 0.995 187 G CA -0.028 45.089 45.100 0.028 0.000 0.849 187 G HN -0.428 7.675 8.290 0.014 0.195 0.537 188 K N 0.772 121.188 120.400 0.026 0.000 6.703 188 K HA -0.590 3.973 4.320 0.023 -0.229 0.800 188 K C -1.623 175.001 176.600 0.039 0.000 2.378 188 K CA 0.308 56.612 56.287 0.028 0.000 1.724 188 K CB 0.136 32.652 32.500 0.026 0.000 2.267 188 K HN 0.191 8.459 8.250 0.029 0.000 0.261 189 D N 1.215 121.638 120.400 0.039 0.000 2.710 189 D HA 0.281 4.969 4.640 0.081 0.000 0.276 189 D C -1.831 174.496 176.300 0.046 0.000 1.267 189 D CA -0.556 53.477 54.000 0.055 0.000 0.772 189 D CB 3.980 44.805 40.800 0.041 0.000 1.299 189 D HN -0.194 8.194 8.370 0.030 0.000 0.421 190 S N -1.041 114.697 115.700 0.062 0.000 2.617 190 S HA 0.155 4.739 4.470 0.023 -0.101 0.269 190 S C -1.233 173.362 174.600 -0.008 0.000 1.292 190 S CA 0.278 58.495 58.200 0.029 0.000 1.010 190 S CB 1.083 64.316 63.200 0.055 0.000 0.944 190 S HN 0.220 8.589 8.310 0.099 0.000 0.536 191 C N -0.131 119.163 119.300 -0.011 0.000 3.336 191 C HA 0.349 4.797 4.460 -0.020 0.000 0.352 191 C C -1.175 173.804 174.990 -0.017 0.000 1.567 191 C CA -0.985 58.025 59.018 -0.013 0.000 1.328 191 C CB 3.323 31.063 27.740 0.000 0.000 1.922 191 C HN 0.376 8.916 8.230 -0.006 -0.314 0.439 192 Q N 1.398 121.187 119.800 -0.018 0.000 2.286 192 Q HA -0.123 4.188 4.340 -0.048 0.000 0.290 192 Q C 1.437 177.422 176.000 -0.025 0.000 1.049 192 Q CA 1.879 57.662 55.803 -0.033 0.000 0.923 192 Q CB 0.083 28.803 28.738 -0.029 0.000 1.183 192 Q HN 0.721 8.982 8.270 -0.015 0.000 0.383 193 G N 5.525 114.287 108.800 -0.063 0.000 2.217 193 G HA2 -0.432 3.668 3.960 -0.092 0.000 0.246 193 G HA3 -0.432 3.541 3.960 0.022 0.000 0.246 193 G C 0.347 175.259 174.900 0.021 0.000 0.990 193 G CA 0.911 45.992 45.100 -0.031 0.000 0.627 193 G HN 0.712 8.937 8.290 -0.109 0.000 0.522 194 D N 1.427 121.834 120.400 0.011 0.000 2.348 194 D HA 0.026 4.706 4.640 0.067 0.000 0.211 194 D C 0.155 176.461 176.300 0.009 0.000 0.998 194 D CA 1.354 55.372 54.000 0.028 0.000 0.873 194 D CB 0.272 41.079 40.800 0.011 0.000 0.925 194 D HN 0.171 8.454 8.370 -0.005 0.084 0.524 195 S N -1.019 114.663 115.700 -0.031 0.000 2.558 195 S HA -0.297 4.288 4.470 -0.003 -0.116 0.291 195 S C 1.206 175.757 174.600 -0.082 0.000 1.306 195 S CA 2.587 60.760 58.200 -0.045 0.000 1.056 195 S CB -0.210 62.958 63.200 -0.054 0.000 0.836 195 S HN -0.209 8.023 8.310 -0.046 0.050 0.504 196 G N 4.856 113.620 108.800 -0.060 0.000 2.284 196 G HA2 -0.442 3.558 3.960 -0.045 0.000 0.247 196 G HA3 -0.442 3.572 3.960 -0.074 -0.098 0.247 196 G C -0.152 174.774 174.900 0.043 0.000 1.012 196 G CA 0.487 45.563 45.100 -0.040 0.000 0.618 196 G HN 0.643 8.805 8.290 -0.033 0.109 0.521 197 G N 0.964 109.803 108.800 0.064 0.000 2.616 197 G HA2 0.337 4.437 3.960 0.117 0.000 0.268 197 G HA3 0.337 4.341 3.960 0.072 0.000 0.268 197 G C -2.677 172.276 174.900 0.088 0.000 1.213 197 G CA -1.968 43.184 45.100 0.087 0.000 0.926 197 G HN -0.485 7.739 8.290 0.048 0.095 0.523 198 P HA 0.305 4.963 4.420 0.154 -0.146 0.282 198 P C -1.948 175.367 177.300 0.025 0.000 1.249 198 P CA -1.054 62.113 63.100 0.112 0.000 0.806 198 P CB 1.724 33.580 31.700 0.259 0.000 0.984 199 I N 2.145 122.756 120.570 0.068 0.000 2.406 199 I HA 0.731 5.060 4.170 -0.040 -0.183 0.290 199 I C -1.564 174.598 176.117 0.075 0.000 0.999 199 I CA -2.477 58.820 61.300 -0.005 0.000 1.124 199 I CB 3.130 41.003 38.000 -0.211 0.000 1.289 199 I HN -0.276 8.002 8.210 0.114 0.000 0.441 200 V N 5.898 125.867 119.914 0.092 0.000 4.850 200 V HA 0.983 5.320 4.120 0.105 -0.154 0.283 200 V C 0.188 176.317 176.094 0.058 0.000 1.437 200 V CA -3.279 59.098 62.300 0.128 0.000 0.825 200 V CB 1.756 33.743 31.823 0.273 0.000 1.338 200 V HN 0.777 9.011 8.190 0.073 0.000 0.445 201 S N 0.316 116.018 115.700 0.004 0.000 2.501 201 S HA -0.033 4.448 4.470 0.018 0.000 0.220 201 S C 2.336 176.943 174.600 0.012 0.000 0.997 201 S CA 2.715 60.920 58.200 0.009 0.000 0.919 201 S CB -0.083 63.114 63.200 -0.004 0.000 0.778 201 S HN -0.053 8.250 8.310 -0.012 0.000 0.523 202 S N 3.318 119.025 115.700 0.013 0.000 2.575 202 S HA 0.056 4.531 4.470 0.008 0.000 0.215 202 S C -0.737 173.886 174.600 0.038 0.000 0.966 202 S CA -0.375 57.834 58.200 0.015 0.000 0.911 202 S CB -0.515 62.688 63.200 0.006 0.000 0.780 202 S HN 0.018 8.333 8.310 0.009 0.000 0.514 203 N N -3.239 115.503 118.700 0.071 0.000 2.850 203 N HA -0.383 4.476 4.740 0.198 0.000 0.249 203 N C -1.081 174.518 175.510 0.149 0.000 1.060 203 N CA 1.572 54.710 53.050 0.146 0.000 0.825 203 N CB -1.289 37.274 38.487 0.126 0.000 1.132 203 N HN -0.139 8.145 8.380 0.066 0.136 0.564 210 I N -1.199 119.395 120.570 0.040 0.000 3.854 210 I HA 0.415 4.589 4.170 0.006 0.000 0.312 210 I C -1.045 175.212 176.117 0.233 0.000 1.273 210 I CA -0.392 60.930 61.300 0.037 0.000 1.298 210 I CB 1.469 39.393 38.000 -0.126 0.000 1.071 210 I HN 0.207 8.454 8.210 0.061 0.000 0.428 211 G N -1.950 107.010 108.800 0.267 0.000 2.550 211 G HA2 0.284 4.533 3.960 0.306 0.000 0.293 211 G HA3 0.284 4.522 3.960 0.454 -0.006 0.293 211 G C -3.294 171.735 174.900 0.214 0.000 1.402 211 G CA 0.307 45.604 45.100 0.328 0.000 0.784 211 G HN -0.638 7.766 8.290 0.191 0.000 0.482 212 A N -1.787 121.152 122.820 0.198 0.000 2.355 212 A HA 0.993 5.619 4.320 0.166 -0.207 0.317 212 A C -0.932 176.764 177.584 0.187 0.000 1.094 212 A CA -2.724 49.412 52.037 0.164 0.000 0.764 212 A CB 3.507 22.568 19.000 0.102 0.000 1.230 212 A HN -0.011 8.253 8.150 0.190 0.000 0.448 213 V N 1.149 121.169 119.914 0.177 0.000 2.584 213 V HA -0.282 3.766 4.120 -0.121 0.000 0.303 213 V C -0.381 175.685 176.094 -0.046 0.000 1.035 213 V CA 2.128 64.437 62.300 0.015 0.000 1.172 213 V CB -1.251 30.594 31.823 0.036 0.000 0.896 213 V HN 0.059 8.351 8.190 0.171 0.000 0.486 214 S N 7.048 122.639 115.700 -0.181 0.000 3.526 214 S HA 0.212 4.825 4.470 0.238 0.000 0.222 214 S C -1.010 173.672 174.600 0.136 0.000 1.001 214 S CA 0.537 58.785 58.200 0.079 0.000 0.831 214 S CB 2.759 66.028 63.200 0.115 0.000 0.941 214 S HN 0.078 8.109 8.310 -0.465 0.000 0.585 215 W N -4.387 116.736 121.300 -0.296 0.000 2.937 215 W HA 0.205 4.717 4.660 -0.247 0.000 0.360 215 W C -2.846 173.496 176.519 -0.296 0.000 1.215 215 W CA -0.661 56.516 57.345 -0.279 0.000 1.183 215 W CB 0.678 29.973 29.460 -0.275 0.000 1.458 215 W HN -0.230 7.684 8.180 -0.444 0.000 0.574 216 G N -2.737 106.024 108.800 -0.065 0.000 2.356 216 G HA2 -0.065 3.570 3.960 -0.541 0.000 0.294 216 G HA3 -0.065 3.767 3.960 -0.212 0.000 0.294 216 G C -2.512 172.475 174.900 0.145 0.000 1.423 216 G CA 0.288 45.277 45.100 -0.184 0.000 0.806 216 G HN -0.011 8.398 8.290 0.198 0.000 0.527 220 C N 2.101 121.400 119.300 -0.001 0.000 3.359 220 C HA 0.293 4.877 4.460 0.004 -0.122 0.194 220 C C -1.719 173.284 174.990 0.021 0.000 1.659 220 C CA -0.612 58.410 59.018 0.007 0.000 1.338 220 C CB -0.771 26.970 27.740 0.002 0.000 2.109 220 C HN 0.130 8.880 8.230 -0.003 -0.523 0.518 221 R N -0.945 119.598 120.500 0.071 0.000 3.197 221 R HA 0.184 4.565 4.340 0.069 0.000 0.261 221 R C -3.217 173.148 176.300 0.107 0.000 1.015 221 R CA -1.292 54.866 56.100 0.096 0.000 0.949 221 R CB 1.310 31.689 30.300 0.131 0.000 1.256 221 R HN 0.233 8.549 8.270 0.076 0.000 0.514 222 P HA -0.189 4.454 4.420 0.018 -0.212 0.265 222 P C -0.421 176.879 177.300 -0.001 0.000 1.193 222 P CA 0.619 63.739 63.100 0.034 0.000 0.765 222 P CB 0.103 31.816 31.700 0.021 0.000 0.823 223 N N -3.957 114.687 118.700 -0.093 0.000 2.741 223 N HA -0.439 4.166 4.740 -0.226 0.000 0.251 223 N C -1.758 173.398 175.510 -0.590 0.000 1.112 223 N CA 1.903 54.779 53.050 -0.290 0.000 0.750 223 N CB -1.160 37.127 38.487 -0.332 0.000 1.119 223 N HN 0.284 8.628 8.380 -0.059 0.000 0.561 224 Y N -1.902 118.337 120.300 -0.102 0.000 2.445 224 Y HA -0.014 4.356 4.550 -0.299 0.000 0.332 224 Y C -1.277 174.630 175.900 0.012 0.000 1.037 224 Y CA -1.094 56.916 58.100 -0.152 0.000 1.296 224 Y CB 0.687 39.051 38.460 -0.160 0.000 1.099 224 Y HN -0.891 7.334 8.280 -0.004 0.052 0.496 225 S N 3.000 118.807 115.700 0.180 0.000 2.573 225 S HA -0.102 4.428 4.470 0.101 0.000 0.277 225 S C 0.272 174.918 174.600 0.076 0.000 1.346 225 S CA 1.471 59.756 58.200 0.141 0.000 1.034 225 S CB 0.780 64.057 63.200 0.127 0.000 0.879 225 S HN -0.024 8.677 8.310 0.142 -0.305 0.528 226 G N 0.398 109.199 108.800 0.001 0.000 2.483 226 G HA2 0.262 4.030 3.960 -0.320 0.000 0.248 226 G HA3 0.262 4.219 3.960 -0.181 -0.105 0.248 226 G C -2.044 172.576 174.900 -0.466 0.000 1.248 226 G CA -0.144 44.814 45.100 -0.237 0.000 0.838 226 G HN -0.148 8.184 8.290 0.069 0.000 0.566 227 V N 2.633 121.972 119.914 -0.958 0.000 2.495 227 V HA 0.517 4.363 4.120 -0.693 -0.142 0.298 227 V C -1.049 174.378 176.094 -1.111 0.000 1.031 227 V CA -2.225 59.453 62.300 -1.038 0.000 0.871 227 V CB 1.715 32.533 31.823 -1.675 0.000 0.988 227 V HN 0.145 7.734 8.190 -1.001 0.000 0.432 228 Y N 4.580 124.498 120.300 -0.637 0.000 2.462 228 Y HA 0.379 4.827 4.550 -0.371 -0.120 0.346 228 Y C -1.275 174.387 175.900 -0.398 0.000 0.976 228 Y CA -2.093 55.653 58.100 -0.591 0.000 1.044 228 Y CB 4.123 41.924 38.460 -1.099 0.000 1.230 228 Y HN 0.673 8.609 8.280 -0.574 0.000 0.455 229 A N 2.633 125.437 122.820 -0.026 0.000 2.454 229 A HA 0.248 4.733 4.320 0.061 -0.129 0.260 229 A C -1.100 176.575 177.584 0.151 0.000 1.106 229 A CA -0.783 51.292 52.037 0.064 0.000 0.780 229 A CB 0.502 19.551 19.000 0.082 0.000 1.044 229 A HN 0.445 8.592 8.150 -0.004 0.000 0.498 230 S N 4.083 119.911 115.700 0.212 0.000 2.430 230 S HA 0.244 5.165 4.470 0.550 -0.121 0.289 230 S C 1.020 175.756 174.600 0.226 0.000 1.143 230 S CA -2.178 56.235 58.200 0.356 0.000 1.067 230 S CB 0.645 64.065 63.200 0.366 0.000 0.964 230 S HN -0.139 8.269 8.310 0.164 0.000 0.485 231 V N 7.672 127.715 119.914 0.213 0.000 2.343 231 V HA -0.446 3.763 4.120 0.148 0.000 0.247 231 V C 1.691 177.848 176.094 0.106 0.000 1.051 231 V CA 3.868 66.252 62.300 0.140 0.000 1.036 231 V CB -0.054 31.829 31.823 0.099 0.000 0.654 231 V HN 0.259 8.608 8.190 0.265 0.000 0.451 232 G N -1.743 107.105 108.800 0.078 0.000 2.450 232 G HA2 -0.319 3.781 3.960 0.035 0.000 0.220 232 G HA3 -0.319 3.809 3.960 0.022 -0.154 0.220 232 G C -0.239 174.703 174.900 0.069 0.000 1.130 232 G CA 2.054 47.182 45.100 0.047 0.000 0.760 232 G HN 0.218 8.556 8.290 0.079 0.000 0.557 233 A N -1.070 121.808 122.820 0.097 0.000 2.123 233 A HA 0.032 4.400 4.320 0.081 0.000 0.214 233 A C 0.094 177.748 177.584 0.116 0.000 1.152 233 A CA 1.163 53.258 52.037 0.096 0.000 0.728 233 A CB 0.292 19.352 19.000 0.099 0.000 0.814 233 A HN -0.666 7.529 8.150 0.115 0.024 0.464 234 L N -3.842 117.469 121.223 0.146 0.000 3.066 234 L HA 0.264 4.750 4.340 0.242 0.000 0.265 234 L C 0.366 177.384 176.870 0.247 0.000 1.232 234 L CA -0.874 54.100 54.840 0.223 0.000 1.031 234 L CB 0.115 42.308 42.059 0.223 0.000 1.379 234 L HN -0.676 7.466 8.230 0.139 0.171 0.563 235 R N -0.301 120.293 120.500 0.157 0.000 2.120 235 R HA -0.325 4.076 4.340 0.102 0.000 0.234 235 R C 1.722 178.086 176.300 0.106 0.000 1.123 235 R CA 2.458 58.623 56.100 0.109 0.000 0.975 235 R CB -1.119 29.217 30.300 0.060 0.000 0.866 235 R HN -0.304 8.045 8.270 0.132 0.000 0.446 236 S N -0.195 115.587 115.700 0.135 0.000 2.356 236 S HA -0.216 4.283 4.470 0.047 0.000 0.223 236 S C 1.896 176.568 174.600 0.121 0.000 1.032 236 S CA 3.475 61.736 58.200 0.102 0.000 1.005 236 S CB -0.789 62.478 63.200 0.112 0.000 0.867 236 S HN 0.271 8.672 8.310 0.153 0.000 0.449 237 F N 2.665 122.662 119.950 0.079 0.000 2.075 237 F HA -0.284 4.296 4.527 0.089 0.000 0.297 237 F C 1.264 177.144 175.800 0.133 0.000 1.113 237 F CA 2.272 60.330 58.000 0.098 0.000 1.218 237 F CB 0.146 39.186 39.000 0.068 0.000 0.984 237 F HN -0.797 7.743 8.300 0.401 0.000 0.472 238 I N -1.220 119.338 120.570 -0.021 0.000 2.163 238 I HA -0.706 3.253 4.170 -0.351 0.000 0.243 238 I C 1.703 177.714 176.117 -0.177 0.000 1.085 238 I CA 4.360 65.562 61.300 -0.164 0.000 1.347 238 I CB -0.414 37.591 38.000 0.010 0.000 1.044 238 I HN -0.602 7.738 8.210 0.215 0.000 0.408 239 D N -0.621 119.715 120.400 -0.107 0.000 2.144 239 D HA -0.196 4.378 4.640 -0.110 0.000 0.199 239 D C 2.367 178.549 176.300 -0.197 0.000 0.984 239 D CA 3.008 56.936 54.000 -0.120 0.000 0.834 239 D CB -0.469 40.286 40.800 -0.074 0.000 0.955 239 D HN -0.001 8.337 8.370 -0.053 0.000 0.465 240 T N -0.598 113.783 114.554 -0.289 0.000 2.788 240 T HA -0.282 3.837 4.350 -0.386 0.000 0.268 240 T C 1.192 175.502 174.700 -0.650 0.000 1.044 240 T CA 3.556 65.348 62.100 -0.513 0.000 1.139 240 T CB 0.517 68.982 68.868 -0.671 0.000 0.867 240 T HN -0.506 7.570 8.240 -0.242 0.019 0.454 241 Y N -2.586 117.548 120.300 -0.276 0.000 2.442 241 Y HA 0.073 4.509 4.550 -0.191 0.000 0.250 241 Y C -0.485 175.276 175.900 -0.231 0.000 1.113 241 Y CA -0.659 57.277 58.100 -0.274 0.000 1.273 241 Y CB 0.247 38.460 38.460 -0.411 0.000 1.138 241 Y HN -0.739 7.290 8.280 -0.374 0.026 0.522 242 A N 0.000 122.745 122.820 -0.124 0.000 2.254 242 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 242 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 242 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 242 A HN 0.000 8.050 8.150 -0.167 0.000 0.486