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 5gcn_13_A DATA FIRST_RESID 1 DATA SEQUENCE MKGLLDFDIL TNDGTHRNMK LLIDLKNIFS RQLPKMPKEY IVKLVFDRHH DATA SEQUENCE ESMVILKNKQ KVIGGICFRQ YKPQRFAEVA FLAVTANEQV RGYGTRLMNK DATA SEQUENCE FKDHMQKQNI EYLLTYADNF AIGYFKKQGF TKEHRMPQEK WKGYIKDYDG DATA SEQUENCE GTLMECYIHP YVDYGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.196 121.615 120.400 0.030 0.000 3.045 2 K HA 0.253 4.594 4.320 0.034 0.000 0.211 2 K C -0.041 176.593 176.600 0.057 0.000 1.141 2 K CA -0.003 56.307 56.287 0.039 0.000 1.036 2 K CB 1.031 33.554 32.500 0.039 0.000 0.851 2 K HN -0.027 8.242 8.250 0.031 0.000 0.462 3 G N 0.057 108.889 108.800 0.054 0.000 2.866 3 G HA2 0.270 4.289 3.960 0.098 0.000 0.291 3 G HA3 0.270 4.281 3.960 0.084 0.000 0.291 3 G C -0.336 174.599 174.900 0.058 0.000 1.476 3 G CA -0.123 45.022 45.100 0.075 0.000 1.048 3 G HN -0.373 7.880 8.290 0.040 0.061 0.542 4 L N 3.137 124.390 121.223 0.050 0.000 2.478 4 L HA -0.013 4.346 4.340 0.031 0.000 0.223 4 L C 0.614 177.499 176.870 0.025 0.000 1.140 4 L CA -0.362 54.497 54.840 0.032 0.000 0.842 4 L CB -0.850 41.223 42.059 0.023 0.000 0.953 4 L HN 0.283 8.548 8.230 0.059 0.000 0.452 5 L N -0.649 120.588 121.223 0.024 0.000 2.536 5 L HA -0.259 4.023 4.340 -0.096 0.000 0.294 5 L C -0.103 176.843 176.870 0.127 0.000 1.257 5 L CA 0.696 55.541 54.840 0.007 0.000 0.850 5 L CB 0.347 42.422 42.059 0.027 0.000 1.105 5 L HN -0.604 7.593 8.230 0.039 0.057 0.517 6 D N 0.777 121.238 120.400 0.103 0.000 2.646 6 D HA 0.209 4.992 4.640 0.238 0.000 0.245 6 D C -1.961 174.468 176.300 0.216 0.000 1.099 6 D CA -0.983 53.123 54.000 0.175 0.000 0.849 6 D CB 3.484 44.318 40.800 0.056 0.000 1.448 6 D HN -0.253 8.099 8.370 -0.030 0.000 0.489 7 F N -0.091 119.850 119.950 -0.014 0.000 2.507 7 F HA 0.538 5.246 4.527 -0.001 -0.181 0.327 7 F C 0.048 175.849 175.800 0.003 0.000 1.068 7 F CA -1.708 56.293 58.000 0.002 0.000 0.965 7 F CB 3.474 42.487 39.000 0.022 0.000 1.192 7 F HN 0.200 8.764 8.300 0.441 0.000 0.476 8 D N 1.310 121.795 120.400 0.141 0.000 2.857 8 D HA 0.331 5.023 4.640 0.087 0.000 0.227 8 D C -1.830 174.506 176.300 0.060 0.000 1.192 8 D CA -0.740 53.306 54.000 0.077 0.000 0.857 8 D CB 4.200 45.014 40.800 0.023 0.000 1.645 8 D HN 0.053 8.480 8.370 0.096 0.000 0.482 9 I N 3.069 123.661 120.570 0.037 0.000 2.354 9 I HA 0.591 4.982 4.170 -0.014 -0.229 0.286 9 I C -0.490 175.603 176.117 -0.039 0.000 1.007 9 I CA -0.623 60.674 61.300 -0.005 0.000 1.167 9 I CB 0.963 38.965 38.000 0.002 0.000 1.320 9 I HN 0.313 8.545 8.210 0.038 0.000 0.458 10 L N 5.457 126.637 121.223 -0.072 0.000 2.183 10 L HA 0.404 4.709 4.340 -0.058 0.000 0.253 10 L C -1.746 175.038 176.870 -0.143 0.000 1.048 10 L CA -1.411 53.382 54.840 -0.078 0.000 0.890 10 L CB 2.776 44.806 42.059 -0.048 0.000 1.476 10 L HN -0.144 8.036 8.230 -0.082 0.000 0.455 11 T N -3.956 110.533 114.554 -0.109 0.000 2.669 11 T HA 0.238 4.529 4.350 -0.281 -0.110 0.283 11 T C -0.755 173.932 174.700 -0.021 0.000 1.019 11 T CA -2.057 59.964 62.100 -0.132 0.000 1.039 11 T CB 2.461 71.275 68.868 -0.090 0.000 1.374 11 T HN -0.047 8.156 8.240 -0.061 0.000 0.523 12 N N -0.085 118.682 118.700 0.111 0.000 2.546 12 N HA 0.139 4.928 4.740 0.080 0.000 0.286 12 N C -0.308 175.281 175.510 0.132 0.000 1.259 12 N CA -1.171 51.979 53.050 0.166 0.000 0.939 12 N CB -0.006 38.674 38.487 0.321 0.000 1.243 12 N HN 0.225 8.709 8.380 0.173 0.000 0.511 13 D N -0.434 120.041 120.400 0.125 0.000 2.264 13 D HA -0.143 4.532 4.640 0.059 0.000 0.208 13 D C 0.598 176.874 176.300 -0.040 0.000 0.966 13 D CA 2.251 56.296 54.000 0.075 0.000 0.864 13 D CB 0.443 41.303 40.800 0.101 0.000 0.933 13 D HN -0.558 7.791 8.370 0.108 0.086 0.499 14 G N -0.736 108.029 108.800 -0.058 0.000 2.182 14 G HA2 -0.254 3.622 3.960 -0.141 0.000 0.248 14 G HA3 -0.254 3.630 3.960 -0.127 0.000 0.248 14 G C 0.505 175.305 174.900 -0.167 0.000 1.042 14 G CA 0.585 45.611 45.100 -0.123 0.000 0.775 14 G HN 0.267 8.496 8.290 -0.032 0.041 0.501 15 T N -1.787 112.694 114.554 -0.121 0.000 2.612 15 T HA -0.216 4.055 4.350 -0.133 0.000 0.251 15 T C -0.150 174.382 174.700 -0.280 0.000 1.090 15 T CA 1.645 63.671 62.100 -0.122 0.000 1.198 15 T CB 0.637 69.502 68.868 -0.005 0.000 0.878 15 T HN -0.169 8.028 8.240 -0.072 0.000 0.401 16 H N -2.477 116.573 119.070 -0.034 0.000 2.817 16 H HA 0.087 4.615 4.556 -0.047 0.000 0.117 16 H C 0.353 175.657 175.328 -0.040 0.000 1.255 16 H CA 1.258 57.283 56.048 -0.039 0.000 1.086 16 H CB 0.663 30.407 29.762 -0.030 0.000 0.684 16 H HN -0.583 7.706 8.280 0.015 0.000 0.210 17 R N 0.906 121.479 120.500 0.122 0.000 2.115 17 R HA -0.178 4.185 4.340 0.038 0.000 0.230 17 R C 1.712 178.022 176.300 0.016 0.000 1.111 17 R CA 2.360 58.488 56.100 0.046 0.000 0.976 17 R CB -0.953 29.364 30.300 0.029 0.000 0.870 17 R HN 0.453 8.814 8.270 0.153 0.000 0.445 18 N N 0.507 119.214 118.700 0.011 0.000 2.149 18 N HA -0.266 4.470 4.740 -0.008 0.000 0.188 18 N C 1.955 177.452 175.510 -0.022 0.000 1.019 18 N CA 3.040 56.085 53.050 -0.008 0.000 0.857 18 N CB -0.379 38.102 38.487 -0.009 0.000 0.997 18 N HN -0.505 7.868 8.380 0.026 0.022 0.426 19 M N -0.213 119.362 119.600 -0.042 0.000 2.123 19 M HA -0.306 4.120 4.480 -0.090 0.000 0.263 19 M C 1.820 178.086 176.300 -0.056 0.000 1.069 19 M CA 3.291 58.540 55.300 -0.084 0.000 1.133 19 M CB -0.222 32.292 32.600 -0.143 0.000 1.356 19 M HN -0.729 7.527 8.290 -0.036 0.012 0.415 20 K N 0.582 120.962 120.400 -0.032 0.000 2.052 20 K HA -0.371 3.933 4.320 -0.026 0.000 0.215 20 K C 2.597 179.187 176.600 -0.017 0.000 1.053 20 K CA 3.575 59.850 56.287 -0.021 0.000 0.934 20 K CB -0.238 32.257 32.500 -0.008 0.000 0.717 20 K HN -0.687 7.551 8.250 -0.020 0.000 0.450 21 L N -3.005 118.210 121.223 -0.013 0.000 2.005 21 L HA -0.241 4.084 4.340 -0.025 0.000 0.207 21 L C 2.454 179.326 176.870 0.003 0.000 1.072 21 L CA 2.691 57.522 54.840 -0.015 0.000 0.744 21 L CB -0.057 41.992 42.059 -0.016 0.000 0.895 21 L HN -0.639 7.584 8.230 -0.012 -0.000 0.433 22 L N -1.920 119.320 121.223 0.029 0.000 2.129 22 L HA -0.415 3.983 4.340 0.096 0.000 0.212 22 L C 2.798 179.770 176.870 0.169 0.000 1.087 22 L CA 2.959 57.861 54.840 0.104 0.000 0.757 22 L CB -0.488 41.651 42.059 0.132 0.000 0.896 22 L HN -0.748 7.489 8.230 0.012 0.000 0.434 23 I N -0.523 120.114 120.570 0.111 0.000 2.142 23 I HA -0.685 3.716 4.170 0.385 0.000 0.240 23 I C 1.417 177.556 176.117 0.037 0.000 1.078 23 I CA 4.828 66.217 61.300 0.149 0.000 1.343 23 I CB -0.444 37.582 38.000 0.044 0.000 1.046 23 I HN 0.644 8.662 8.210 0.039 0.216 0.405 24 D N -0.665 119.717 120.400 -0.029 0.000 2.154 24 D HA -0.384 4.203 4.640 -0.089 0.000 0.190 24 D C 2.440 178.604 176.300 -0.228 0.000 1.003 24 D CA 3.664 57.605 54.000 -0.098 0.000 0.849 24 D CB -0.306 40.444 40.800 -0.082 0.000 0.942 24 D HN -0.720 7.641 8.370 -0.015 0.000 0.446 25 L N -2.935 118.138 121.223 -0.250 0.000 2.013 25 L HA -0.301 3.654 4.340 -0.640 0.000 0.212 25 L C 2.220 178.365 176.870 -1.207 0.000 1.073 25 L CA 2.886 57.367 54.840 -0.598 0.000 0.753 25 L CB -1.625 40.341 42.059 -0.154 0.000 0.890 25 L HN -0.562 7.596 8.230 -0.120 0.000 0.432 26 K N -0.250 119.839 120.400 -0.519 0.000 1.978 26 K HA -0.430 3.656 4.320 -0.389 0.000 0.214 26 K C 1.706 178.083 176.600 -0.373 0.000 1.049 26 K CA 3.320 59.365 56.287 -0.404 0.000 0.939 26 K CB -0.379 31.995 32.500 -0.210 0.000 0.721 26 K HN -0.482 7.556 8.250 -0.211 0.085 0.441 27 N N -1.216 117.347 118.700 -0.229 0.000 2.149 27 N HA -0.283 4.394 4.740 -0.105 0.000 0.188 27 N C 2.506 177.899 175.510 -0.196 0.000 1.019 27 N CA 2.667 55.626 53.050 -0.152 0.000 0.857 27 N CB -0.784 37.653 38.487 -0.084 0.000 0.997 27 N HN -0.414 7.872 8.380 -0.157 0.000 0.426 28 I N 1.419 121.794 120.570 -0.325 0.000 2.069 28 I HA -0.563 3.513 4.170 -0.157 0.000 0.237 28 I C 1.904 177.945 176.117 -0.127 0.000 1.053 28 I CA 4.307 65.450 61.300 -0.262 0.000 1.311 28 I CB -0.186 37.615 38.000 -0.331 0.000 1.030 28 I HN 0.053 8.006 8.210 -0.405 0.014 0.398 29 F N -2.322 117.610 119.950 -0.029 0.000 2.000 29 F HA -0.457 4.035 4.527 -0.058 0.000 0.296 29 F C 2.483 178.266 175.800 -0.028 0.000 1.159 29 F CA 1.693 59.685 58.000 -0.014 0.000 1.183 29 F CB -1.852 37.207 39.000 0.098 0.000 0.959 29 F HN -0.470 7.171 8.300 -1.097 0.000 0.490 30 S N -0.890 114.911 115.700 0.168 0.000 2.413 30 S HA -0.478 4.055 4.470 0.106 0.000 0.237 30 S C 1.927 176.535 174.600 0.014 0.000 1.044 30 S CA 3.022 61.265 58.200 0.072 0.000 1.024 30 S CB -0.121 63.089 63.200 0.016 0.000 0.829 30 S HN -0.464 7.951 8.310 0.176 0.000 0.475 31 R N -0.523 119.963 120.500 -0.022 0.000 2.078 31 R HA -0.319 3.998 4.340 -0.038 0.000 0.224 31 R C 2.274 178.524 176.300 -0.084 0.000 1.149 31 R CA 2.685 58.756 56.100 -0.050 0.000 0.916 31 R CB 0.075 30.337 30.300 -0.064 0.000 0.821 31 R HN -0.146 7.888 8.270 -0.033 0.217 0.434 32 Q N -4.310 115.416 119.800 -0.123 0.000 2.364 32 Q HA -0.172 4.025 4.340 -0.238 0.000 0.209 32 Q C 1.224 176.981 176.000 -0.405 0.000 0.977 32 Q CA 1.016 56.665 55.803 -0.257 0.000 0.885 32 Q CB 0.242 28.816 28.738 -0.273 0.000 0.941 32 Q HN -0.404 7.812 8.270 -0.090 0.000 0.464 33 L N -0.813 120.292 121.223 -0.197 0.000 2.297 33 L HA 0.365 4.564 4.340 -0.234 0.000 0.277 33 L C -2.174 174.710 176.870 0.023 0.000 1.040 33 L CA -2.639 52.144 54.840 -0.095 0.000 0.867 33 L CB -0.551 41.550 42.059 0.071 0.000 1.244 33 L HN 0.054 7.999 8.230 -0.087 0.232 0.433 34 P HA -0.038 4.405 4.420 0.039 0.000 0.213 34 P C 0.737 178.095 177.300 0.097 0.000 1.169 34 P CA 1.173 64.314 63.100 0.069 0.000 0.885 34 P CB 0.524 32.273 31.700 0.083 0.000 0.779 35 K N -4.175 116.309 120.400 0.140 0.000 2.286 35 K HA -0.244 4.130 4.320 0.090 0.000 0.203 35 K C -0.401 176.270 176.600 0.119 0.000 1.045 35 K CA 1.701 58.061 56.287 0.122 0.000 0.935 35 K CB -0.362 32.223 32.500 0.140 0.000 0.737 35 K HN 0.294 8.659 8.250 0.191 0.000 0.460 36 M N -0.827 118.858 119.600 0.143 0.000 2.220 36 M HA 0.269 4.926 4.480 0.147 -0.089 0.343 36 M C -2.441 173.927 176.300 0.113 0.000 1.470 36 M CA -3.607 51.781 55.300 0.147 0.000 1.161 36 M CB -1.728 30.989 32.600 0.196 0.000 1.737 36 M HN -0.445 7.897 8.290 0.158 0.043 0.464 37 P HA 0.001 4.455 4.420 0.056 0.000 0.268 37 P C 0.657 177.999 177.300 0.069 0.000 1.204 37 P CA -0.219 62.932 63.100 0.085 0.000 0.768 37 P CB 0.778 32.527 31.700 0.082 0.000 0.842 38 K N 3.066 123.483 120.400 0.028 0.000 2.103 38 K HA -0.458 3.857 4.320 -0.008 0.000 0.207 38 K C 1.827 178.406 176.600 -0.036 0.000 1.048 38 K CA 4.252 60.536 56.287 -0.005 0.000 0.930 38 K CB -0.474 32.022 32.500 -0.006 0.000 0.716 38 K HN 0.462 8.726 8.250 0.025 0.000 0.444 39 E N -1.112 119.074 120.200 -0.023 0.000 2.160 39 E HA -0.262 4.053 4.350 -0.058 0.000 0.195 39 E C 2.296 178.855 176.600 -0.069 0.000 0.991 39 E CA 3.062 59.431 56.400 -0.053 0.000 0.810 39 E CB -0.772 28.895 29.700 -0.055 0.000 0.742 39 E HN 0.058 8.403 8.360 -0.008 0.010 0.466 40 Y N 0.895 121.100 120.300 -0.158 0.000 2.034 40 Y HA -0.368 4.059 4.550 -0.205 0.000 0.269 40 Y C 2.091 177.788 175.900 -0.338 0.000 1.125 40 Y CA 3.089 61.055 58.100 -0.224 0.000 1.097 40 Y CB -0.382 37.962 38.460 -0.194 0.000 0.978 40 Y HN -0.699 7.506 8.280 0.083 0.126 0.480 41 I N -1.208 119.282 120.570 -0.133 0.000 2.248 41 I HA -0.500 3.376 4.170 -0.491 0.000 0.248 41 I C 2.437 178.346 176.117 -0.347 0.000 1.107 41 I CA 4.320 65.448 61.300 -0.286 0.000 1.373 41 I CB -0.338 37.611 38.000 -0.085 0.000 1.055 41 I HN -0.582 7.592 8.210 -0.059 0.000 0.418 42 V N 0.365 120.038 119.914 -0.401 0.000 2.295 42 V HA -0.542 2.665 4.120 -1.522 0.000 0.246 42 V C 2.140 177.987 176.094 -0.413 0.000 1.049 42 V CA 4.060 65.931 62.300 -0.715 0.000 1.024 42 V CB -0.928 30.672 31.823 -0.372 0.000 0.648 42 V HN -0.084 7.940 8.190 -0.254 0.014 0.447 43 K N -0.464 119.817 120.400 -0.197 0.000 2.026 43 K HA -0.305 3.987 4.320 -0.047 0.000 0.208 43 K C 1.968 178.506 176.600 -0.102 0.000 1.048 43 K CA 3.713 59.937 56.287 -0.106 0.000 0.929 43 K CB -0.048 32.375 32.500 -0.128 0.000 0.713 43 K HN 0.050 7.984 8.250 -0.176 0.210 0.439 44 L N -4.349 116.798 121.223 -0.126 0.000 2.156 44 L HA -0.267 4.033 4.340 -0.068 0.000 0.208 44 L C 1.805 178.598 176.870 -0.127 0.000 1.095 44 L CA 2.015 56.793 54.840 -0.103 0.000 0.770 44 L CB 0.169 42.160 42.059 -0.112 0.000 0.914 44 L HN 0.037 8.190 8.230 -0.128 0.000 0.439 45 V N -3.778 116.064 119.914 -0.120 0.000 2.599 45 V HA -0.286 4.012 4.120 0.297 0.000 0.245 45 V C 0.685 176.974 176.094 0.325 0.000 1.046 45 V CA 2.445 64.794 62.300 0.082 0.000 1.065 45 V CB 0.580 32.381 31.823 -0.038 0.000 0.703 45 V HN 0.301 8.218 8.190 -0.229 0.136 0.464 46 F N -3.730 116.239 119.950 0.032 0.000 2.645 46 F HA 0.114 4.711 4.527 0.116 0.000 0.300 46 F C -0.093 175.701 175.800 -0.011 0.000 1.115 46 F CA -1.942 56.084 58.000 0.044 0.000 1.355 46 F CB -1.574 37.442 39.000 0.026 0.000 1.026 46 F HN 0.079 8.154 8.300 -0.152 0.134 0.536 47 D N -0.664 119.757 120.400 0.035 0.000 2.300 47 D HA -0.165 4.501 4.640 0.038 -0.003 0.235 47 D C 1.626 177.964 176.300 0.062 0.000 1.338 47 D CA 0.537 54.533 54.000 -0.007 0.000 0.903 47 D CB 0.914 41.647 40.800 -0.112 0.000 1.180 47 D HN -0.947 7.287 8.370 -0.088 0.084 0.485 48 R N 0.182 120.730 120.500 0.080 0.000 2.235 48 R HA -0.288 4.085 4.340 0.055 0.000 0.222 48 R C -0.108 176.293 176.300 0.167 0.000 1.095 48 R CA 3.102 59.259 56.100 0.096 0.000 0.863 48 R CB 0.541 30.907 30.300 0.110 0.000 0.824 48 R HN 0.296 8.613 8.270 0.077 0.000 0.432 49 H N -3.081 116.066 119.070 0.128 0.000 2.806 49 H HA 0.211 4.893 4.556 0.210 0.000 0.367 49 H C -1.957 173.524 175.328 0.255 0.000 1.136 49 H CA -1.330 54.823 56.048 0.175 0.000 1.178 49 H CB 2.268 32.094 29.762 0.107 0.000 1.718 49 H HN -0.112 8.325 8.280 0.262 0.000 0.540 50 H N -0.908 118.200 119.070 0.063 0.000 2.868 50 H HA 0.172 4.656 4.556 -0.120 0.000 0.278 50 H C -3.038 172.190 175.328 -0.167 0.000 1.454 50 H CA -0.477 55.524 56.048 -0.078 0.000 1.145 50 H CB 1.420 31.165 29.762 -0.029 0.000 1.808 50 H HN 0.027 8.528 8.280 0.369 0.000 0.500 51 E N -2.370 117.546 120.200 -0.473 0.000 2.259 51 E HA 0.801 4.981 4.350 -0.482 -0.119 0.257 51 E C -0.866 175.272 176.600 -0.769 0.000 0.998 51 E CA -1.765 54.281 56.400 -0.591 0.000 0.866 51 E CB 3.297 32.685 29.700 -0.519 0.000 1.220 51 E HN -0.290 7.856 8.360 -0.356 0.000 0.415 52 S N -2.304 113.063 115.700 -0.555 0.000 2.595 52 S HA 0.281 4.515 4.470 -0.489 -0.057 0.270 52 S C -2.595 171.911 174.600 -0.156 0.000 1.145 52 S CA -0.205 57.773 58.200 -0.371 0.000 0.825 52 S CB 1.848 64.912 63.200 -0.226 0.000 1.107 52 S HN -0.017 8.036 8.310 -0.427 0.000 0.461 53 M N 3.659 123.267 119.600 0.013 0.000 2.267 53 M HA 0.862 5.618 4.480 0.062 -0.238 0.289 53 M C -2.650 173.711 176.300 0.102 0.000 1.043 53 M CA -0.790 54.570 55.300 0.101 0.000 0.928 53 M CB 4.694 37.423 32.600 0.215 0.000 1.613 53 M HN 0.928 9.153 8.290 0.079 0.113 0.450 54 V N 1.154 121.084 119.914 0.026 0.000 3.204 54 V HA 0.611 4.785 4.120 -0.031 -0.073 0.316 54 V C -2.422 173.485 176.094 -0.312 0.000 1.160 54 V CA -3.576 58.680 62.300 -0.073 0.000 1.044 54 V CB 3.794 35.585 31.823 -0.053 0.000 1.136 54 V HN 0.997 9.098 8.190 0.035 0.111 0.455 55 I N -2.289 118.063 120.570 -0.364 0.000 2.693 55 I HA 0.522 4.249 4.170 -0.944 -0.123 0.303 55 I C -1.278 174.652 176.117 -0.310 0.000 1.025 55 I CA -2.267 58.689 61.300 -0.573 0.000 1.086 55 I CB 2.808 40.484 38.000 -0.539 0.000 1.268 55 I HN 0.420 8.441 8.210 -0.220 0.057 0.440 56 L N 1.252 122.304 121.223 -0.285 0.000 2.406 56 L HA 0.375 4.768 4.340 -0.143 -0.139 0.270 56 L C -0.701 176.066 176.870 -0.171 0.000 0.982 56 L CA -0.705 54.035 54.840 -0.166 0.000 0.843 56 L CB 1.736 43.737 42.059 -0.097 0.000 1.225 56 L HN 0.576 8.591 8.230 -0.357 0.000 0.412 57 K N 7.497 127.806 120.400 -0.151 0.000 2.997 57 K HA -0.021 4.189 4.320 -0.185 0.000 0.249 57 K C -1.167 175.387 176.600 -0.077 0.000 1.284 57 K CA -0.512 55.691 56.287 -0.139 0.000 1.245 57 K CB -1.085 31.345 32.500 -0.116 0.000 1.670 57 K HN 0.945 8.996 8.250 -0.129 0.121 0.385 58 N N -0.583 118.077 118.700 -0.066 0.000 3.782 58 N HA -0.062 4.659 4.740 -0.032 0.000 0.115 58 N C -1.061 174.430 175.510 -0.033 0.000 0.873 58 N CA 0.703 53.730 53.050 -0.039 0.000 3.283 58 N CB 0.043 38.511 38.487 -0.031 0.000 1.181 58 N HN -0.479 7.777 8.380 -0.077 0.078 0.817 59 K N -6.130 114.248 120.400 -0.036 0.000 3.263 59 K HA -0.456 3.853 4.320 -0.018 0.000 0.334 59 K C -1.414 175.170 176.600 -0.027 0.000 0.718 59 K CA 2.331 58.604 56.287 -0.024 0.000 1.468 59 K CB -1.333 31.159 32.500 -0.014 0.000 1.215 59 K HN 0.027 8.248 8.250 -0.049 0.000 0.478 60 Q N -2.827 116.954 119.800 -0.033 0.000 2.040 60 Q HA 0.035 4.356 4.340 -0.032 0.000 0.212 60 Q C -1.525 174.451 176.000 -0.040 0.000 0.766 60 Q CA -0.155 55.628 55.803 -0.032 0.000 0.967 60 Q CB 1.427 30.151 28.738 -0.024 0.000 1.202 60 Q HN -0.118 8.017 8.270 -0.035 0.114 0.446 61 K N 2.209 122.580 120.400 -0.048 0.000 2.184 61 K HA 0.069 4.363 4.320 -0.043 0.000 0.259 61 K C -1.214 175.344 176.600 -0.070 0.000 1.119 61 K CA -1.437 54.819 56.287 -0.051 0.000 0.991 61 K CB -0.305 32.168 32.500 -0.045 0.000 1.522 61 K HN -0.103 8.117 8.250 -0.050 0.000 0.405 62 V N 7.620 127.493 119.914 -0.069 0.000 2.720 62 V HA -0.125 4.245 4.120 -0.106 -0.313 0.307 62 V C 0.148 176.193 176.094 -0.082 0.000 1.071 62 V CA 2.231 64.480 62.300 -0.084 0.000 1.199 62 V CB 0.253 32.032 31.823 -0.073 0.000 0.900 62 V HN 0.150 8.306 8.190 -0.057 0.000 0.494 63 I N 3.736 124.249 120.570 -0.095 0.000 4.547 63 I HA 0.068 4.210 4.170 -0.047 0.000 0.303 63 I C -1.601 174.492 176.117 -0.039 0.000 1.188 63 I CA -0.547 60.718 61.300 -0.059 0.000 1.320 63 I CB 1.639 39.612 38.000 -0.044 0.000 1.495 63 I HN -0.163 7.972 8.210 -0.125 0.000 0.462 64 G N -4.091 104.671 108.800 -0.063 0.000 2.949 64 G HA2 0.271 4.468 3.960 0.041 0.000 0.285 64 G HA3 0.271 4.233 3.960 0.003 0.000 0.285 64 G C -2.697 172.194 174.900 -0.015 0.000 1.395 64 G CA -1.403 43.693 45.100 -0.008 0.000 0.901 64 G HN -0.399 7.816 8.290 -0.125 0.000 0.519 65 G N -3.363 105.490 108.800 0.088 0.000 2.318 65 G HA2 -0.000 4.050 3.960 0.068 0.000 0.302 65 G HA3 -0.000 4.008 3.960 0.092 0.008 0.302 65 G C -2.418 172.660 174.900 0.297 0.000 1.633 65 G CA 0.100 45.277 45.100 0.129 0.000 0.965 65 G HN -0.155 8.212 8.290 0.129 0.000 0.698 66 I N 0.294 121.039 120.570 0.292 0.000 2.646 66 I HA 0.909 5.530 4.170 0.338 -0.249 0.299 66 I C -2.006 174.366 176.117 0.424 0.000 1.036 66 I CA -3.158 58.364 61.300 0.370 0.000 1.074 66 I CB 4.096 42.334 38.000 0.396 0.000 1.258 66 I HN 0.761 9.038 8.210 0.255 0.085 0.430 67 C N 4.457 124.052 119.300 0.493 0.000 2.712 67 C HA 0.461 4.965 4.460 0.073 0.000 0.308 67 C C -1.421 173.929 174.990 0.601 0.000 1.201 67 C CA -2.144 57.091 59.018 0.361 0.000 1.554 67 C CB 3.202 31.161 27.740 0.366 0.000 2.117 67 C HN -0.062 8.466 8.230 0.496 0.000 0.480 68 F N -4.031 116.144 119.950 0.376 0.000 3.194 68 F HA 0.324 5.192 4.527 0.379 -0.114 0.327 68 F C -3.074 172.872 175.800 0.243 0.000 1.141 68 F CA -0.612 57.607 58.000 0.363 0.000 0.862 68 F CB 2.132 41.407 39.000 0.458 0.000 1.447 68 F HN 0.683 8.818 8.300 -0.276 0.000 0.479 69 R N 0.014 120.714 120.500 0.332 0.000 2.745 69 R HA 0.349 4.700 4.340 0.019 0.000 0.290 69 R C -2.174 173.933 176.300 -0.322 0.000 1.260 69 R CA -0.169 55.935 56.100 0.007 0.000 1.045 69 R CB 3.856 34.134 30.300 -0.036 0.000 1.257 69 R HN 0.225 8.764 8.270 0.448 0.000 0.400 70 Q N 5.728 125.410 119.800 -0.197 0.000 2.261 70 Q HA 0.052 4.112 4.340 -0.467 0.000 0.252 70 Q C -1.800 173.918 176.000 -0.470 0.000 0.915 70 Q CA -1.104 54.494 55.803 -0.342 0.000 0.915 70 Q CB 0.336 29.023 28.738 -0.086 0.000 1.204 70 Q HN 0.284 8.564 8.270 0.017 0.000 0.421 71 Y N 4.360 124.514 120.300 -0.243 0.000 2.323 71 Y HA 0.073 4.556 4.550 -0.112 0.000 0.331 71 Y C -0.280 175.564 175.900 -0.094 0.000 1.092 71 Y CA -0.606 57.371 58.100 -0.205 0.000 1.150 71 Y CB 0.846 39.074 38.460 -0.386 0.000 1.200 71 Y HN 1.067 8.869 8.280 -0.599 0.119 0.472 72 K N 3.563 124.032 120.400 0.116 0.000 2.056 72 K HA 0.064 4.422 4.320 0.063 0.000 0.205 72 K C -0.165 176.494 176.600 0.097 0.000 1.035 72 K CA 1.754 58.089 56.287 0.080 0.000 0.955 72 K CB -2.611 29.922 32.500 0.055 0.000 0.769 72 K HN 0.454 8.787 8.250 0.140 0.000 0.447 73 P HA -0.137 4.327 4.420 0.074 0.000 0.221 73 P C 0.501 177.868 177.300 0.113 0.000 1.145 73 P CA 2.232 65.383 63.100 0.086 0.000 0.795 73 P CB -0.284 31.456 31.700 0.068 0.000 0.775 74 Q N -3.845 116.046 119.800 0.151 0.000 2.339 74 Q HA -0.108 4.358 4.340 0.210 0.000 0.205 74 Q C -0.242 175.946 176.000 0.313 0.000 0.925 74 Q CA 0.250 56.197 55.803 0.241 0.000 0.898 74 Q CB -0.075 28.816 28.738 0.255 0.000 1.013 74 Q HN 0.114 8.421 8.270 0.150 0.053 0.504 75 R N -7.327 113.313 120.500 0.235 0.000 3.951 75 R HA -0.432 4.003 4.340 0.159 0.000 0.352 75 R C -1.699 174.829 176.300 0.379 0.000 1.178 75 R CA 1.465 57.712 56.100 0.245 0.000 0.949 75 R CB -2.956 27.492 30.300 0.247 0.000 1.452 75 R HN -0.498 7.667 8.270 0.177 0.211 0.540 76 F N -5.409 114.691 119.950 0.251 0.000 2.640 76 F HA 0.796 5.560 4.527 0.285 -0.066 0.324 76 F C -2.511 173.435 175.800 0.244 0.000 1.077 76 F CA -2.673 55.477 58.000 0.250 0.000 0.965 76 F CB 3.802 42.892 39.000 0.149 0.000 1.351 76 F HN -0.763 7.638 8.300 0.269 0.060 0.487 77 A N -1.741 121.169 122.820 0.149 0.000 2.486 77 A HA 0.434 4.417 4.320 -0.561 0.000 0.300 77 A C -2.769 175.014 177.584 0.331 0.000 1.048 77 A CA -1.222 50.774 52.037 -0.070 0.000 0.696 77 A CB 3.504 22.524 19.000 0.032 0.000 1.278 77 A HN 0.425 8.823 8.150 0.569 0.093 0.405 78 E N 1.600 121.985 120.200 0.308 0.000 2.179 78 E HA 0.582 5.532 4.350 0.716 -0.170 0.275 78 E C -0.770 176.160 176.600 0.550 0.000 0.945 78 E CA -2.164 54.621 56.400 0.641 0.000 0.792 78 E CB 2.069 32.341 29.700 0.953 0.000 1.125 78 E HN -0.209 8.112 8.360 -0.065 0.000 0.397 79 V N 3.194 123.448 119.914 0.566 0.000 2.398 79 V HA 0.112 4.759 4.120 0.769 -0.066 0.286 79 V C -0.450 175.984 176.094 0.567 0.000 1.026 79 V CA -2.329 60.330 62.300 0.599 0.000 0.868 79 V CB 0.634 32.664 31.823 0.344 0.000 0.982 79 V HN -0.412 8.113 8.190 0.557 0.000 0.443 80 A N 5.873 128.985 122.820 0.485 0.000 1.940 80 A HA -0.162 4.196 4.320 0.063 0.000 0.219 80 A C -1.053 176.692 177.584 0.268 0.000 1.176 80 A CA 2.209 54.407 52.037 0.268 0.000 0.631 80 A CB 1.191 20.403 19.000 0.353 0.000 0.814 80 A HN 0.788 9.172 8.150 0.589 0.119 0.446 81 F N -7.351 112.581 119.950 -0.031 0.000 2.228 81 F HA -0.181 4.146 4.527 -0.332 0.000 0.319 81 F C -2.293 172.968 175.800 -0.898 0.000 1.101 81 F CA -0.991 56.686 58.000 -0.538 0.000 0.890 81 F CB 0.742 39.241 39.000 -0.835 0.000 3.979 81 F HN -0.684 7.887 8.300 0.478 0.016 0.202 82 L N 1.767 122.538 121.223 -0.754 0.000 2.362 82 L HA 0.891 5.414 4.340 -0.148 -0.272 0.271 82 L C -1.809 174.752 176.870 -0.516 0.000 1.002 82 L CA -1.577 52.986 54.840 -0.463 0.000 0.818 82 L CB 4.151 46.060 42.059 -0.250 0.000 1.298 82 L HN 0.069 7.868 8.230 -0.718 0.000 0.420 83 A N 4.283 127.119 122.820 0.027 0.000 2.588 83 A HA 0.041 4.214 4.320 -0.244 0.000 0.305 83 A C -2.091 175.591 177.584 0.165 0.000 0.991 83 A CA -0.213 51.843 52.037 0.031 0.000 0.784 83 A CB 1.765 20.808 19.000 0.072 0.000 1.189 83 A HN -0.080 8.227 8.150 0.261 0.000 0.390 84 V N 2.356 122.272 119.914 0.003 0.000 2.732 84 V HA 0.421 4.670 4.120 0.033 -0.109 0.297 84 V C 0.942 177.031 176.094 -0.009 0.000 1.060 84 V CA -1.393 60.915 62.300 0.015 0.000 1.038 84 V CB 0.857 32.693 31.823 0.021 0.000 1.003 84 V HN 0.337 8.466 8.190 -0.101 0.000 0.481 85 T N 4.621 119.163 114.554 -0.019 0.000 2.855 85 T HA -0.178 4.137 4.350 -0.058 0.000 0.314 85 T C 1.173 175.848 174.700 -0.042 0.000 1.077 85 T CA 0.483 62.557 62.100 -0.043 0.000 1.095 85 T CB 1.268 70.107 68.868 -0.048 0.000 0.987 85 T HN 0.595 8.712 8.240 -0.011 0.116 0.546 86 A N 6.462 129.249 122.820 -0.055 0.000 3.014 86 A HA -0.423 3.908 4.320 -0.078 -0.057 0.215 86 A C 1.275 178.834 177.584 -0.041 0.000 0.835 86 A CA 3.370 55.372 52.037 -0.058 0.000 1.139 86 A CB -0.168 18.800 19.000 -0.055 0.000 0.674 86 A HN 0.589 8.702 8.150 -0.062 0.000 0.498 87 N N -0.953 117.729 118.700 -0.030 0.000 2.585 87 N HA -0.204 4.523 4.740 -0.022 0.000 0.213 87 N C -0.596 174.910 175.510 -0.006 0.000 1.385 87 N CA 0.959 53.998 53.050 -0.018 0.000 0.871 87 N CB -0.714 37.765 38.487 -0.014 0.000 1.154 87 N HN 0.350 8.711 8.380 -0.031 0.000 0.474 88 E N -2.164 118.034 120.200 -0.003 0.000 2.434 88 E HA 0.140 4.512 4.350 0.036 0.000 0.207 88 E C 0.011 176.631 176.600 0.032 0.000 0.929 88 E CA -0.004 56.413 56.400 0.028 0.000 1.001 88 E CB 1.007 30.727 29.700 0.033 0.000 1.016 88 E HN 0.025 8.205 8.360 -0.015 0.171 0.502 89 Q N 0.157 119.953 119.800 -0.007 0.000 2.604 89 Q HA -0.211 4.113 4.340 -0.026 0.000 0.223 89 Q C -0.081 175.873 176.000 -0.076 0.000 1.169 89 Q CA 1.009 56.788 55.803 -0.040 0.000 1.059 89 Q CB 0.539 29.243 28.738 -0.057 0.000 2.962 89 Q HN -0.412 7.847 8.270 -0.019 0.000 0.553 90 V N -6.854 113.012 119.914 -0.080 0.000 4.075 90 V HA -0.299 3.783 4.120 -0.064 0.000 0.218 90 V C -0.702 175.311 176.094 -0.135 0.000 0.527 90 V CA 1.674 63.927 62.300 -0.079 0.000 0.911 90 V CB -1.169 30.628 31.823 -0.044 0.000 0.963 90 V HN 0.024 8.174 8.190 -0.067 0.000 1.147 91 R N 0.028 120.368 120.500 -0.265 0.000 2.310 91 R HA 0.048 4.233 4.340 -0.259 0.000 0.199 91 R C -0.173 175.760 176.300 -0.611 0.000 0.891 91 R CA -0.299 55.534 56.100 -0.446 0.000 1.060 91 R CB 1.238 31.168 30.300 -0.616 0.000 1.188 91 R HN -0.165 7.905 8.270 -0.276 0.035 0.607 92 G N -0.249 108.206 108.800 -0.574 0.000 3.026 92 G HA2 -0.135 3.741 3.960 -0.140 0.000 0.252 92 G HA3 -0.135 3.689 3.960 -0.228 0.000 0.252 92 G C -1.037 173.691 174.900 -0.286 0.000 1.070 92 G CA -0.060 44.843 45.100 -0.328 0.000 1.183 92 G HN -0.188 7.819 8.290 -0.472 0.000 0.571 93 Y N -0.923 119.437 120.300 0.100 0.000 3.012 93 Y HA 0.181 4.833 4.550 0.170 0.000 0.236 93 Y C 1.299 177.303 175.900 0.172 0.000 1.017 93 Y CA -0.744 57.435 58.100 0.131 0.000 1.364 93 Y CB -0.144 38.353 38.460 0.063 0.000 1.491 93 Y HN -0.369 7.892 8.280 -0.032 0.000 0.435 94 G N -0.270 108.701 108.800 0.284 0.000 2.550 94 G HA2 -0.327 3.752 3.960 0.198 0.000 0.222 94 G HA3 -0.327 3.727 3.960 0.156 0.000 0.222 94 G C 0.976 176.058 174.900 0.303 0.000 1.113 94 G CA 2.608 47.849 45.100 0.235 0.000 0.748 94 G HN 0.271 8.705 8.290 0.240 0.000 0.585 95 T N 4.461 119.183 114.554 0.279 0.000 2.607 95 T HA -0.441 3.968 4.350 0.099 0.000 0.267 95 T C 2.172 176.970 174.700 0.163 0.000 1.049 95 T CA 4.505 66.700 62.100 0.159 0.000 1.162 95 T CB -0.832 68.085 68.868 0.080 0.000 0.863 95 T HN -0.079 8.280 8.240 0.260 0.037 0.424 96 R N -0.391 120.235 120.500 0.210 0.000 2.200 96 R HA -0.284 4.115 4.340 0.099 0.000 0.234 96 R C 2.444 178.890 176.300 0.242 0.000 1.127 96 R CA 2.889 59.095 56.100 0.176 0.000 0.989 96 R CB -0.387 30.006 30.300 0.156 0.000 0.869 96 R HN -0.511 7.905 8.270 0.243 0.000 0.459 97 L N 0.171 121.616 121.223 0.371 0.000 2.049 97 L HA -0.119 4.517 4.340 0.493 0.000 0.203 97 L C 1.401 178.436 176.870 0.276 0.000 1.074 97 L CA 1.982 57.062 54.840 0.399 0.000 0.749 97 L CB -0.717 41.555 42.059 0.354 0.000 0.907 97 L HN -0.736 7.537 8.230 0.364 0.175 0.439 98 M N -0.078 119.646 119.600 0.207 0.000 2.089 98 M HA -0.531 4.012 4.480 0.106 0.000 0.257 98 M C 2.085 178.488 176.300 0.172 0.000 1.071 98 M CA 2.839 58.219 55.300 0.134 0.000 1.096 98 M CB -0.753 31.878 32.600 0.052 0.000 1.330 98 M HN 0.698 9.008 8.290 0.220 0.112 0.403 99 N N -1.477 117.295 118.700 0.120 0.000 2.223 99 N HA -0.321 4.446 4.740 0.046 0.000 0.185 99 N C 2.066 177.625 175.510 0.082 0.000 1.016 99 N CA 3.008 56.098 53.050 0.067 0.000 0.863 99 N CB -0.571 37.932 38.487 0.027 0.000 0.983 99 N HN -0.229 8.218 8.380 0.110 -0.001 0.429 100 K N -0.149 120.340 120.400 0.148 0.000 2.209 100 K HA -0.221 4.164 4.320 0.109 0.000 0.204 100 K C 2.168 178.893 176.600 0.207 0.000 1.048 100 K CA 2.450 58.837 56.287 0.167 0.000 0.940 100 K CB -0.769 31.863 32.500 0.220 0.000 0.729 100 K HN -0.750 7.471 8.250 0.174 0.133 0.451 101 F N 0.859 120.849 119.950 0.067 0.000 2.146 101 F HA -0.330 4.153 4.527 -0.073 0.000 0.298 101 F C 1.056 176.773 175.800 -0.137 0.000 1.096 101 F CA 3.304 61.252 58.000 -0.086 0.000 1.275 101 F CB 0.051 38.971 39.000 -0.132 0.000 1.008 101 F HN -0.201 8.154 8.300 0.350 0.155 0.480 102 K N -0.650 119.856 120.400 0.176 0.000 2.025 102 K HA -0.443 3.864 4.320 -0.021 0.000 0.207 102 K C 2.112 178.552 176.600 -0.266 0.000 1.049 102 K CA 3.667 59.901 56.287 -0.088 0.000 0.933 102 K CB -0.384 31.973 32.500 -0.239 0.000 0.714 102 K HN -0.751 7.567 8.250 0.261 0.088 0.438 103 D N -1.968 118.312 120.400 -0.200 0.000 2.133 103 D HA -0.295 4.357 4.640 0.019 0.000 0.195 103 D C 1.939 178.264 176.300 0.042 0.000 0.997 103 D CA 3.399 57.381 54.000 -0.030 0.000 0.840 103 D CB -0.571 40.263 40.800 0.057 0.000 0.947 103 D HN -0.161 8.126 8.370 -0.138 0.000 0.452 104 H N 0.198 119.223 119.070 -0.075 0.000 2.395 104 H HA -0.120 4.438 4.556 0.003 0.000 0.299 104 H C 1.782 177.026 175.328 -0.140 0.000 1.070 104 H CA 2.983 59.000 56.048 -0.051 0.000 1.356 104 H CB 0.490 30.296 29.762 0.072 0.000 1.401 104 H HN -0.790 7.528 8.280 0.080 0.010 0.524 105 M N -2.091 117.395 119.600 -0.190 0.000 2.267 105 M HA -0.366 3.985 4.480 -0.215 0.000 0.263 105 M C 2.272 178.494 176.300 -0.130 0.000 1.063 105 M CA 1.897 57.057 55.300 -0.234 0.000 1.090 105 M CB -1.119 31.298 32.600 -0.305 0.000 1.392 105 M HN -0.193 7.833 8.290 -0.276 0.098 0.422 106 Q N -1.647 118.114 119.800 -0.066 0.000 2.302 106 Q HA -0.217 4.088 4.340 -0.060 0.000 0.202 106 Q C 2.277 178.229 176.000 -0.080 0.000 0.936 106 Q CA 2.659 58.448 55.803 -0.023 0.000 0.886 106 Q CB -0.064 28.764 28.738 0.150 0.000 0.986 106 Q HN -0.441 7.775 8.270 -0.044 0.027 0.487 107 K N -1.832 118.490 120.400 -0.130 0.000 2.486 107 K HA -0.162 4.080 4.320 -0.130 0.000 0.194 107 K C 1.315 177.780 176.600 -0.226 0.000 1.033 107 K CA 1.717 57.890 56.287 -0.190 0.000 1.004 107 K CB -0.350 31.992 32.500 -0.265 0.000 0.798 107 K HN -0.715 7.347 8.250 -0.129 0.110 0.495 108 Q N -3.444 116.236 119.800 -0.199 0.000 2.280 108 Q HA 0.129 4.385 4.340 -0.139 0.000 0.228 108 Q C -0.844 175.107 176.000 -0.081 0.000 0.857 108 Q CA -0.510 55.212 55.803 -0.136 0.000 0.939 108 Q CB 0.566 29.253 28.738 -0.085 0.000 1.114 108 Q HN -0.609 7.481 8.270 -0.177 0.074 0.514 109 N N -3.611 115.037 118.700 -0.086 0.000 2.882 109 N HA -0.299 4.392 4.740 -0.082 0.000 0.249 109 N C -1.549 173.931 175.510 -0.051 0.000 1.079 109 N CA 0.920 53.929 53.050 -0.068 0.000 0.800 109 N CB -0.460 37.995 38.487 -0.052 0.000 1.124 109 N HN -0.700 7.500 8.380 -0.103 0.118 0.557 110 I N -0.871 119.666 120.570 -0.056 0.000 2.328 110 I HA 0.131 4.303 4.170 0.003 0.000 0.287 110 I C -0.693 175.392 176.117 -0.053 0.000 1.012 110 I CA -2.705 58.578 61.300 -0.027 0.000 1.195 110 I CB -1.620 36.364 38.000 -0.025 0.000 1.350 110 I HN -0.540 7.591 8.210 -0.072 0.036 0.464 111 E N 6.091 126.257 120.200 -0.057 0.000 2.102 111 E HA -0.040 4.166 4.350 -0.241 0.000 0.190 111 E C 0.604 177.184 176.600 -0.034 0.000 0.971 111 E CA 1.727 58.034 56.400 -0.154 0.000 0.821 111 E CB 0.786 30.381 29.700 -0.174 0.000 0.777 111 E HN 0.383 8.728 8.360 -0.024 0.000 0.460 112 Y N -0.437 119.952 120.300 0.148 0.000 2.359 112 Y HA 0.014 4.761 4.550 0.129 -0.120 0.330 112 Y C -0.136 175.836 175.900 0.120 0.000 1.143 112 Y CA 1.592 59.775 58.100 0.138 0.000 1.318 112 Y CB 0.012 38.569 38.460 0.161 0.000 1.234 112 Y HN -0.786 7.571 8.280 0.128 0.000 0.522 113 L N -1.023 120.339 121.223 0.230 0.000 2.283 113 L HA 0.934 5.642 4.340 0.292 -0.192 0.259 113 L C -0.729 176.126 176.870 -0.026 0.000 1.027 113 L CA -1.482 53.458 54.840 0.165 0.000 0.828 113 L CB 3.562 45.672 42.059 0.084 0.000 1.380 113 L HN 0.284 8.642 8.230 0.214 0.000 0.425 114 L N -2.549 118.685 121.223 0.018 0.000 2.653 114 L HA 0.730 4.911 4.340 -0.569 -0.182 0.257 114 L C -1.987 174.967 176.870 0.139 0.000 0.969 114 L CA -0.635 54.009 54.840 -0.326 0.000 0.869 114 L CB 4.781 46.346 42.059 -0.823 0.000 1.439 114 L HN 0.309 8.672 8.230 0.222 0.000 0.414 115 T N -2.229 112.516 114.554 0.319 0.000 2.774 115 T HA 0.233 5.054 4.350 0.785 0.000 0.325 115 T C -2.506 172.555 174.700 0.602 0.000 1.753 115 T CA -0.573 61.874 62.100 0.579 0.000 1.024 115 T CB 1.895 70.908 68.868 0.242 0.000 1.628 115 T HN 0.152 8.527 8.240 0.225 0.000 0.497 116 Y N 4.134 124.676 120.300 0.403 0.000 2.850 116 Y HA 0.370 5.134 4.550 0.203 -0.092 0.360 116 Y C -0.822 175.142 175.900 0.107 0.000 1.174 116 Y CA -1.234 56.990 58.100 0.207 0.000 1.373 116 Y CB -0.514 38.039 38.460 0.155 0.000 1.487 116 Y HN 0.488 9.126 8.280 0.597 0.000 0.553 117 A N 2.767 125.673 122.820 0.143 0.000 2.354 117 A HA 0.038 4.322 4.320 -0.060 0.000 0.269 117 A C -1.414 176.253 177.584 0.139 0.000 1.109 117 A CA -0.315 51.745 52.037 0.038 0.000 0.800 117 A CB 0.896 19.917 19.000 0.034 0.000 1.045 117 A HN -0.525 7.633 8.150 0.102 0.054 0.489 118 D N 0.223 120.710 120.400 0.145 0.000 2.506 118 D HA 0.010 4.728 4.640 0.130 0.000 0.272 118 D C 1.137 177.445 176.300 0.014 0.000 1.214 118 D CA -1.378 52.696 54.000 0.123 0.000 1.067 118 D CB 2.763 43.681 40.800 0.197 0.000 1.117 118 D HN -0.249 8.201 8.370 0.134 0.000 0.578 119 N N 0.445 119.040 118.700 -0.174 0.000 2.096 119 N HA -0.354 4.305 4.740 -0.135 0.000 0.195 119 N C 1.825 177.185 175.510 -0.250 0.000 1.017 119 N CA 4.032 56.913 53.050 -0.281 0.000 0.870 119 N CB -0.162 38.037 38.487 -0.479 0.000 1.024 119 N HN 0.283 8.549 8.380 -0.190 0.000 0.434 120 F N -2.824 117.120 119.950 -0.010 0.000 2.095 120 F HA -0.340 4.166 4.527 -0.035 0.000 0.298 120 F C 1.883 177.624 175.800 -0.098 0.000 1.104 120 F CA 3.044 61.012 58.000 -0.053 0.000 1.232 120 F CB -0.931 38.022 39.000 -0.079 0.000 0.987 120 F HN -0.121 7.676 8.300 -0.826 0.007 0.475 121 A N -1.316 121.546 122.820 0.070 0.000 1.970 121 A HA -0.266 3.824 4.320 -0.383 0.000 0.216 121 A C 1.637 179.288 177.584 0.112 0.000 1.170 121 A CA 2.197 54.158 52.037 -0.126 0.000 0.645 121 A CB -0.592 18.356 19.000 -0.087 0.000 0.816 121 A HN -0.485 7.756 8.150 0.151 0.000 0.447 122 I N -0.187 120.482 120.570 0.164 0.000 2.044 122 I HA -0.576 3.741 4.170 0.245 0.000 0.234 122 I C 2.156 178.357 176.117 0.141 0.000 1.031 122 I CA 4.218 65.619 61.300 0.168 0.000 1.305 122 I CB -0.348 37.688 38.000 0.060 0.000 1.026 122 I HN 0.810 8.894 8.210 0.102 0.187 0.392 123 G N -2.560 106.280 108.800 0.067 0.000 2.440 123 G HA2 -0.378 3.609 3.960 0.043 0.000 0.218 123 G HA3 -0.378 3.601 3.960 0.031 0.000 0.218 123 G C 1.042 175.965 174.900 0.039 0.000 1.154 123 G CA 2.050 47.179 45.100 0.048 0.000 0.767 123 G HN -0.368 7.943 8.290 0.034 0.000 0.552 124 Y N 2.629 122.859 120.300 -0.118 0.000 2.333 124 Y HA -0.396 4.060 4.550 -0.156 0.000 0.290 124 Y C 1.484 177.216 175.900 -0.280 0.000 1.144 124 Y CA 3.348 61.308 58.100 -0.233 0.000 1.228 124 Y CB 0.140 38.375 38.460 -0.374 0.000 0.985 124 Y HN -0.789 7.550 8.280 0.114 0.008 0.542 125 F N -1.264 118.668 119.950 -0.030 0.000 2.149 125 F HA -0.358 4.027 4.527 -0.237 0.000 0.294 125 F C 1.406 177.219 175.800 0.023 0.000 1.095 125 F CA 3.352 61.294 58.000 -0.097 0.000 1.276 125 F CB -0.037 38.900 39.000 -0.105 0.000 1.023 125 F HN 0.363 8.478 8.300 0.085 0.237 0.480 126 K N -3.245 117.282 120.400 0.212 0.000 2.515 126 K HA -0.145 4.563 4.320 0.169 -0.287 0.196 126 K C 1.435 178.067 176.600 0.054 0.000 1.038 126 K CA 1.855 58.222 56.287 0.133 0.000 0.967 126 K CB -0.507 32.048 32.500 0.093 0.000 0.780 126 K HN -0.038 8.336 8.250 0.206 0.000 0.483 127 K N -2.850 117.537 120.400 -0.022 0.000 2.276 127 K HA -0.034 4.257 4.320 -0.049 0.000 0.198 127 K C 0.937 177.466 176.600 -0.118 0.000 1.052 127 K CA 1.677 57.906 56.287 -0.096 0.000 0.984 127 K CB 0.351 32.739 32.500 -0.186 0.000 0.836 127 K HN -0.603 7.434 8.250 -0.041 0.188 0.490 128 Q N -3.246 116.474 119.800 -0.134 0.000 2.392 128 Q HA 0.068 4.336 4.340 -0.120 0.000 0.203 128 Q C 0.590 176.628 176.000 0.063 0.000 0.917 128 Q CA -0.697 55.053 55.803 -0.089 0.000 0.939 128 Q CB 0.543 29.177 28.738 -0.174 0.000 1.063 128 Q HN -0.636 7.457 8.270 -0.135 0.096 0.516 129 G N -2.313 106.560 108.800 0.122 0.000 2.705 129 G HA2 -0.248 3.755 3.960 0.071 0.000 0.193 129 G HA3 -0.248 3.754 3.960 0.069 0.000 0.193 129 G C -0.495 174.492 174.900 0.145 0.000 1.015 129 G CA -0.329 44.836 45.100 0.109 0.000 0.743 129 G HN -0.551 7.753 8.290 0.113 0.054 0.476 130 F N 0.287 120.258 119.950 0.035 0.000 2.527 130 F HA -0.070 4.448 4.527 -0.015 0.000 0.316 130 F C -0.391 175.430 175.800 0.035 0.000 1.258 130 F CA 0.430 58.447 58.000 0.029 0.000 1.314 130 F CB 0.652 39.704 39.000 0.088 0.000 1.200 130 F HN -0.380 8.291 8.300 0.619 0.000 0.577 131 T N 0.945 115.597 114.554 0.162 0.000 3.031 131 T HA 0.253 4.678 4.350 0.125 0.000 0.305 131 T C -0.743 174.005 174.700 0.079 0.000 0.985 131 T CA -1.559 60.606 62.100 0.108 0.000 1.008 131 T CB 1.159 70.072 68.868 0.075 0.000 1.005 131 T HN -0.057 8.251 8.240 0.114 0.000 0.444 132 K N 8.239 128.683 120.400 0.074 0.000 2.186 132 K HA -0.062 4.266 4.320 0.013 0.000 0.202 132 K C 0.061 176.639 176.600 -0.036 0.000 1.052 132 K CA 0.582 56.882 56.287 0.022 0.000 0.965 132 K CB 0.172 32.695 32.500 0.038 0.000 0.746 132 K HN 0.433 8.739 8.250 0.093 0.000 0.457 133 E N -0.032 120.168 120.200 0.001 0.000 2.568 133 E HA -0.190 4.142 4.350 -0.029 0.000 0.262 133 E C 0.916 177.532 176.600 0.025 0.000 0.961 133 E CA 0.465 56.866 56.400 0.002 0.000 0.945 133 E CB 0.201 29.926 29.700 0.042 0.000 0.924 133 E HN 0.066 8.444 8.360 0.031 0.000 0.467 134 H N 2.217 121.314 119.070 0.044 0.000 2.546 134 H HA -0.122 4.462 4.556 0.048 0.000 0.277 134 H C 1.800 177.149 175.328 0.035 0.000 1.004 134 H CA 1.151 57.219 56.048 0.034 0.000 1.231 134 H CB 0.154 29.920 29.762 0.006 0.000 1.382 134 H HN 0.439 8.756 8.280 0.061 0.000 0.580 135 R N -2.267 118.322 120.500 0.147 0.000 2.133 135 R HA -0.276 4.113 4.340 0.080 0.000 0.247 135 R C 0.772 177.121 176.300 0.082 0.000 1.151 135 R CA 2.195 58.350 56.100 0.092 0.000 0.971 135 R CB -0.255 30.086 30.300 0.067 0.000 0.866 135 R HN 0.067 8.348 8.270 0.127 0.064 0.447 136 M N -2.146 117.514 119.600 0.099 0.000 2.198 136 M HA 0.118 4.642 4.480 0.074 0.000 0.292 136 M C -1.651 174.692 176.300 0.073 0.000 1.150 136 M CA -1.634 53.718 55.300 0.088 0.000 1.168 136 M CB -1.544 31.113 32.600 0.095 0.000 1.388 136 M HN -0.731 7.608 8.290 0.110 0.017 0.447 137 P HA -0.031 4.383 4.420 -0.010 0.000 0.245 137 P C -0.541 176.744 177.300 -0.025 0.000 1.670 137 P CA 0.277 63.362 63.100 -0.025 0.000 1.146 137 P CB -2.379 29.267 31.700 -0.090 0.000 1.954 138 Q N 1.022 120.866 119.800 0.073 0.000 2.364 138 Q HA -0.375 4.240 4.340 0.459 0.000 0.209 138 Q C 1.825 177.874 176.000 0.082 0.000 0.977 138 Q CA 2.500 58.412 55.803 0.182 0.000 0.885 138 Q CB -0.679 28.095 28.738 0.061 0.000 0.941 138 Q HN 0.457 8.721 8.270 0.064 0.045 0.464 139 E N 0.473 120.666 120.200 -0.011 0.000 2.158 139 E HA -0.169 4.158 4.350 -0.038 0.000 0.191 139 E C 1.332 177.892 176.600 -0.066 0.000 0.982 139 E CA 2.175 58.551 56.400 -0.040 0.000 0.823 139 E CB -0.369 29.302 29.700 -0.049 0.000 0.766 139 E HN 0.334 8.620 8.360 -0.023 0.060 0.468 140 K N -1.615 118.700 120.400 -0.142 0.000 2.458 140 K HA -0.089 4.114 4.320 -0.194 0.000 0.194 140 K C 0.432 176.839 176.600 -0.323 0.000 1.024 140 K CA -0.569 55.557 56.287 -0.268 0.000 1.108 140 K CB -0.523 31.690 32.500 -0.478 0.000 0.846 140 K HN -0.444 7.605 8.250 -0.146 0.113 0.518 141 W N -1.089 120.015 121.300 -0.327 0.000 2.424 141 W HA -0.329 4.105 4.660 -0.377 0.000 0.264 141 W C 0.022 176.282 176.519 -0.433 0.000 1.229 141 W CA 1.250 58.387 57.345 -0.346 0.000 1.208 141 W CB 0.705 30.020 29.460 -0.241 0.000 1.127 141 W HN -0.942 7.069 8.180 0.056 0.203 0.588 142 K N -0.268 120.060 120.400 -0.120 0.000 2.255 142 K HA -0.442 3.824 4.320 -0.089 0.000 0.245 142 K C -0.277 176.080 176.600 -0.403 0.000 1.352 142 K CA 1.527 57.702 56.287 -0.187 0.000 1.315 142 K CB -0.743 31.651 32.500 -0.177 0.000 0.732 142 K HN -0.648 7.494 8.250 -0.090 0.054 0.526 143 G N 3.033 111.660 108.800 -0.288 0.000 4.359 143 G HA2 -0.070 3.612 3.960 -0.464 0.000 0.184 143 G HA3 -0.070 3.240 3.960 -1.084 0.000 0.184 143 G C -1.792 172.904 174.900 -0.339 0.000 1.095 143 G CA 0.123 44.868 45.100 -0.592 0.000 0.970 143 G HN -0.061 8.187 8.290 -0.070 0.000 0.317 144 Y N -0.017 120.555 120.300 0.453 0.000 2.477 144 Y HA 0.247 4.964 4.550 0.278 0.000 0.340 144 Y C -1.335 174.664 175.900 0.165 0.000 0.987 144 Y CA -2.394 55.962 58.100 0.427 0.000 1.127 144 Y CB 0.711 39.579 38.460 0.680 0.000 1.139 144 Y HN -0.564 7.963 8.280 0.412 0.000 0.637 145 I N 0.362 121.004 120.570 0.119 0.000 2.834 145 I HA 0.132 3.980 4.170 -0.537 0.000 0.305 145 I C -0.029 176.125 176.117 0.063 0.000 1.008 145 I CA -1.273 59.946 61.300 -0.136 0.000 1.273 145 I CB 0.766 38.689 38.000 -0.129 0.000 1.432 145 I HN -0.382 7.921 8.210 0.154 0.000 0.557 146 K N 0.434 120.843 120.400 0.016 0.000 2.801 146 K HA 0.005 4.357 4.320 0.053 0.000 0.287 146 K C -1.738 174.909 176.600 0.079 0.000 1.084 146 K CA -0.535 55.820 56.287 0.113 0.000 0.901 146 K CB 2.791 35.419 32.500 0.213 0.000 1.405 146 K HN -0.019 8.133 8.250 -0.163 0.000 0.378 147 D N 4.236 124.670 120.400 0.058 0.000 2.662 147 D HA -0.081 4.567 4.640 0.014 0.000 0.228 147 D C -0.697 175.723 176.300 0.200 0.000 1.090 147 D CA 0.881 54.925 54.000 0.073 0.000 1.118 147 D CB -1.487 39.352 40.800 0.066 0.000 1.129 147 D HN 0.237 8.637 8.370 0.048 0.000 0.472 148 Y N -0.830 119.556 120.300 0.143 0.000 2.619 148 Y HA -0.505 4.220 4.550 0.292 0.000 0.046 148 Y C -1.461 174.496 175.900 0.094 0.000 1.802 148 Y CA 1.348 59.551 58.100 0.172 0.000 1.332 148 Y CB -0.795 37.724 38.460 0.098 0.000 1.982 148 Y HN 0.351 8.596 8.280 0.031 0.053 0.272 149 D N 5.286 125.815 120.400 0.215 0.000 2.625 149 D HA -0.025 4.642 4.640 0.045 0.000 0.203 149 D C -0.045 176.076 176.300 -0.298 0.000 1.230 149 D CA -0.154 53.816 54.000 -0.051 0.000 0.784 149 D CB 1.313 42.052 40.800 -0.101 0.000 1.936 149 D HN -0.260 8.343 8.370 0.389 0.000 0.522 150 G N 5.879 114.632 108.800 -0.077 0.000 2.579 150 G HA2 -0.325 3.899 3.960 0.037 0.000 0.222 150 G HA3 -0.325 3.577 3.960 -0.098 0.000 0.222 150 G C -1.014 173.952 174.900 0.109 0.000 1.201 150 G CA 0.496 45.583 45.100 -0.021 0.000 0.710 150 G HN 0.300 8.590 8.290 -0.001 0.000 0.516 151 G N -0.093 108.839 108.800 0.221 0.000 3.218 151 G HA2 0.157 4.496 3.960 0.241 0.000 0.143 151 G HA3 0.157 4.478 3.960 0.328 -0.164 0.143 151 G C -2.347 172.832 174.900 0.465 0.000 1.220 151 G CA 0.134 45.434 45.100 0.334 0.000 1.382 151 G HN -0.554 7.740 8.290 0.162 0.093 0.682 152 T N 1.391 116.187 114.554 0.403 0.000 2.993 152 T HA 0.249 4.706 4.350 0.178 0.000 0.312 152 T C -1.248 173.372 174.700 -0.133 0.000 1.115 152 T CA -1.237 60.957 62.100 0.156 0.000 1.027 152 T CB 1.961 70.900 68.868 0.118 0.000 1.116 152 T HN 0.018 8.355 8.240 0.373 0.127 0.464 153 L N 7.888 128.810 121.223 -0.501 0.000 2.451 153 L HA 0.062 4.157 4.340 -0.679 -0.163 0.272 153 L C 0.105 177.080 176.870 0.176 0.000 1.258 153 L CA -0.673 53.824 54.840 -0.572 0.000 1.132 153 L CB -2.479 38.827 42.059 -1.256 0.000 1.361 153 L HN 0.542 8.451 8.230 -0.536 0.000 0.438 154 M N 3.489 123.249 119.600 0.267 0.000 2.255 154 M HA -0.060 4.468 4.480 0.080 0.000 0.336 154 M C -1.065 175.317 176.300 0.137 0.000 1.135 154 M CA 0.894 56.270 55.300 0.126 0.000 1.145 154 M CB 1.608 34.128 32.600 -0.134 0.000 1.473 154 M HN 0.140 8.535 8.290 0.218 0.025 0.462 155 E N -0.421 119.785 120.200 0.009 0.000 2.413 155 E HA 0.338 4.665 4.350 -0.234 -0.117 0.277 155 E C -2.489 174.044 176.600 -0.113 0.000 0.958 155 E CA -1.369 54.954 56.400 -0.129 0.000 0.779 155 E CB 4.573 34.167 29.700 -0.176 0.000 1.278 155 E HN -0.073 8.301 8.360 0.024 0.000 0.456 156 C N 0.491 119.686 119.300 -0.175 0.000 3.090 156 C HA 0.312 4.668 4.460 -0.172 0.000 0.347 156 C C -2.697 172.241 174.990 -0.086 0.000 1.147 156 C CA -0.713 58.122 59.018 -0.305 0.000 1.305 156 C CB 2.808 29.875 27.740 -1.123 0.000 1.692 156 C HN 0.132 8.281 8.230 -0.135 0.000 0.506 157 Y N 6.740 126.956 120.300 -0.140 0.000 2.364 157 Y HA 0.516 5.258 4.550 -0.081 -0.241 0.340 157 Y C -1.731 174.099 175.900 -0.116 0.000 0.975 157 Y CA -2.172 55.885 58.100 -0.071 0.000 1.089 157 Y CB 2.219 40.690 38.460 0.018 0.000 1.192 157 Y HN 0.039 8.349 8.280 0.050 0.000 0.454 158 I N 5.514 125.590 120.570 -0.823 0.000 2.581 158 I HA -0.074 3.732 4.170 -0.607 0.000 0.288 158 I C -0.244 175.381 176.117 -0.820 0.000 1.047 158 I CA -1.270 59.606 61.300 -0.707 0.000 1.374 158 I CB 0.676 38.444 38.000 -0.386 0.000 1.423 158 I HN 0.121 7.807 8.210 -0.646 0.136 0.549 159 H N 5.356 124.248 119.070 -0.297 0.000 2.691 159 H HA 0.413 4.958 4.556 -0.020 0.000 0.281 159 H C -1.573 173.771 175.328 0.026 0.000 1.121 159 H CA -3.771 52.287 56.048 0.017 0.000 1.254 159 H CB 1.130 31.032 29.762 0.234 0.000 1.390 159 H HN 0.202 8.351 8.280 -0.218 0.000 0.491 160 P HA -0.030 4.343 4.420 -0.320 -0.146 0.244 160 P C -1.945 174.781 177.300 -0.957 0.000 1.723 160 P CA 0.875 63.654 63.100 -0.535 0.000 1.110 160 P CB -1.107 30.279 31.700 -0.524 0.000 1.972 161 Y N -2.869 117.362 120.300 -0.115 0.000 2.840 161 Y HA 0.048 4.542 4.550 -0.094 0.000 0.252 161 Y C 0.107 175.896 175.900 -0.185 0.000 1.150 161 Y CA 0.619 58.654 58.100 -0.108 0.000 1.193 161 Y CB 1.302 39.734 38.460 -0.046 0.000 1.386 161 Y HN 0.167 8.340 8.280 -0.107 0.042 0.483 162 V N 1.296 121.143 119.914 -0.113 0.000 2.686 162 V HA -0.113 3.929 4.120 -0.131 0.000 0.295 162 V C -0.023 175.717 176.094 -0.591 0.000 1.055 162 V CA 0.358 62.476 62.300 -0.303 0.000 1.050 162 V CB 0.325 31.998 31.823 -0.249 0.000 0.984 162 V HN -0.724 7.450 8.190 -0.026 0.000 0.482 163 D N 7.270 127.471 120.400 -0.331 0.000 2.563 163 D HA 0.095 4.551 4.640 -0.307 0.000 0.222 163 D C -0.715 175.492 176.300 -0.154 0.000 1.145 163 D CA -0.167 53.681 54.000 -0.253 0.000 1.001 163 D CB -1.552 39.180 40.800 -0.113 0.000 1.049 163 D HN 0.212 8.468 8.370 -0.190 0.000 0.515 164 Y N 1.167 121.462 120.300 -0.009 0.000 2.207 164 Y HA -0.229 4.322 4.550 0.002 0.000 0.287 164 Y C 0.832 176.727 175.900 -0.008 0.000 1.156 164 Y CA 1.051 59.147 58.100 -0.006 0.000 1.182 164 Y CB -0.268 38.185 38.460 -0.012 0.000 0.979 164 Y HN -0.509 7.285 8.280 -0.754 0.033 0.521 165 G N -4.199 104.663 108.800 0.103 0.000 2.662 165 G HA2 -0.045 3.954 3.960 0.065 0.000 0.207 165 G HA3 -0.045 3.939 3.960 0.040 0.000 0.207 165 G C -1.014 173.895 174.900 0.015 0.000 1.154 165 G CA -0.504 44.627 45.100 0.053 0.000 0.837 165 G HN 0.329 8.637 8.290 0.054 0.015 0.580 166 N N 0.000 118.692 118.700 -0.013 0.000 1.763 166 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 166 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 166 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 166 N HN 0.000 8.363 8.380 -0.028 0.000 0.667