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 3lvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGAELFTG IVPILIELNG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYIQERTIFF DATA SEQUENCE EDDGNYKSRA EVKFEGDTLV NRIELTGTDF KEDGNILGNK MEYNYNAHNV DATA SEQUENCE YIMTDKAKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMIY FEFVTAAAI 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 4.414 4.480 -0.110 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 S N 0.242 115.898 115.700 -0.073 0.000 2.579 2 S HA 0.277 4.711 4.470 -0.061 0.000 0.272 2 S C -0.042 174.533 174.600 -0.042 0.000 1.141 2 S CA -1.252 56.910 58.200 -0.065 0.000 0.843 2 S CB 2.960 66.107 63.200 -0.088 0.000 1.122 2 S HN 0.105 8.375 8.310 -0.067 0.000 0.468 3 K N 2.918 123.295 120.400 -0.038 0.000 2.063 3 K HA -0.284 4.017 4.320 -0.032 0.000 0.208 3 K C 1.677 178.265 176.600 -0.020 0.000 1.048 3 K CA 2.583 58.851 56.287 -0.033 0.000 0.928 3 K CB -0.314 32.163 32.500 -0.038 0.000 0.713 3 K HN 0.511 8.736 8.250 -0.042 0.000 0.442 4 G N -2.230 106.566 108.800 -0.006 0.000 2.432 4 G HA2 -0.199 3.774 3.960 0.023 0.000 0.219 4 G HA3 -0.199 4.067 3.960 0.068 -0.266 0.219 4 G C 1.067 176.066 174.900 0.166 0.000 1.135 4 G CA 1.298 46.431 45.100 0.054 0.000 0.767 4 G HN 0.179 8.456 8.290 -0.021 0.000 0.550 5 A N 1.253 124.131 122.820 0.096 0.000 2.019 5 A HA -0.306 4.133 4.320 0.199 0.000 0.219 5 A C 1.845 179.532 177.584 0.172 0.000 1.164 5 A CA 2.421 54.538 52.037 0.132 0.000 0.644 5 A CB -0.609 18.391 19.000 -0.000 0.000 0.805 5 A HN -0.408 7.740 8.150 0.028 0.019 0.449 6 E N -2.161 118.083 120.200 0.074 0.000 2.409 6 E HA -0.184 4.194 4.350 0.045 0.000 0.198 6 E C 1.937 178.535 176.600 -0.003 0.000 1.024 6 E CA 1.473 57.892 56.400 0.032 0.000 0.861 6 E CB -0.698 28.994 29.700 -0.014 0.000 0.788 6 E HN -0.511 7.859 8.360 0.040 0.014 0.521 7 L N -1.768 119.433 121.223 -0.037 0.000 2.552 7 L HA -0.177 3.989 4.340 -0.290 0.000 0.227 7 L C 0.678 177.347 176.870 -0.335 0.000 1.146 7 L CA 1.313 55.972 54.840 -0.302 0.000 0.858 7 L CB 0.010 41.678 42.059 -0.651 0.000 0.969 7 L HN -0.523 7.581 8.230 0.041 0.151 0.451 8 F N -4.985 114.987 119.950 0.037 0.000 2.654 8 F HA 0.252 4.874 4.527 0.158 0.000 0.303 8 F C 0.447 176.300 175.800 0.090 0.000 1.099 8 F CA -0.733 57.322 58.000 0.092 0.000 1.270 8 F CB 0.763 39.784 39.000 0.036 0.000 1.024 8 F HN -0.644 7.754 8.300 0.275 0.066 0.548 9 T N -2.884 111.769 114.554 0.164 0.000 3.085 9 T HA -0.030 4.392 4.350 0.119 0.000 0.263 9 T C 0.747 175.513 174.700 0.110 0.000 1.127 9 T CA 0.958 63.127 62.100 0.114 0.000 1.103 9 T CB 0.415 69.319 68.868 0.061 0.000 0.921 9 T HN -0.690 7.615 8.240 0.108 0.000 0.510 10 G N 1.357 110.227 108.800 0.117 0.000 2.990 10 G HA2 0.230 4.257 3.960 0.111 0.000 0.208 10 G HA3 0.230 4.241 3.960 0.085 0.000 0.208 10 G C -2.137 172.858 174.900 0.158 0.000 1.334 10 G CA -1.493 43.675 45.100 0.114 0.000 1.024 10 G HN -0.609 7.708 8.290 0.111 0.039 0.574 11 I N -0.214 120.429 120.570 0.123 0.000 2.315 11 I HA 0.422 4.857 4.170 0.147 -0.177 0.291 11 I C -0.174 176.011 176.117 0.113 0.000 1.006 11 I CA -2.394 58.977 61.300 0.118 0.000 1.265 11 I CB -0.146 37.896 38.000 0.069 0.000 1.387 11 I HN 0.065 8.333 8.210 0.096 0.000 0.475 12 V N 9.724 129.736 119.914 0.164 0.000 2.417 12 V HA 0.485 4.692 4.120 0.146 0.000 0.291 12 V C -1.880 174.265 176.094 0.085 0.000 1.024 12 V CA -3.446 58.966 62.300 0.187 0.000 0.861 12 V CB 2.504 34.559 31.823 0.388 0.000 0.985 12 V HN 0.380 8.684 8.190 0.190 0.000 0.436 13 P HA 0.311 4.848 4.420 -0.048 -0.146 0.274 13 P C -1.366 175.924 177.300 -0.016 0.000 1.231 13 P CA -0.690 62.404 63.100 -0.010 0.000 0.790 13 P CB 0.853 32.552 31.700 -0.001 0.000 0.951 14 I N -0.861 119.669 120.570 -0.068 0.000 2.582 14 I HA 0.744 5.110 4.170 -0.026 -0.212 0.292 14 I C -1.426 174.651 176.117 -0.066 0.000 1.066 14 I CA -1.401 59.863 61.300 -0.060 0.000 1.053 14 I CB 4.493 42.426 38.000 -0.111 0.000 1.241 14 I HN 0.035 8.189 8.210 -0.093 0.000 0.421 15 L N 6.450 127.650 121.223 -0.039 0.000 2.385 15 L HA 0.768 5.240 4.340 -0.043 -0.158 0.273 15 L C -2.515 174.362 176.870 0.013 0.000 0.990 15 L CA -1.434 53.391 54.840 -0.026 0.000 0.821 15 L CB 4.443 46.491 42.059 -0.017 0.000 1.279 15 L HN 0.289 8.500 8.230 -0.032 0.000 0.412 16 I N 5.158 125.754 120.570 0.044 0.000 2.498 16 I HA 0.653 5.083 4.170 0.098 -0.202 0.290 16 I C -1.528 174.665 176.117 0.128 0.000 1.032 16 I CA -1.016 60.356 61.300 0.120 0.000 1.073 16 I CB 3.511 41.666 38.000 0.258 0.000 1.251 16 I HN 0.672 8.899 8.210 0.027 0.000 0.426 17 E N 5.549 125.809 120.200 0.100 0.000 2.246 17 E HA 0.771 5.352 4.350 0.108 -0.166 0.266 17 E C -2.098 174.541 176.600 0.065 0.000 0.880 17 E CA -1.493 54.958 56.400 0.085 0.000 0.762 17 E CB 3.870 33.599 29.700 0.049 0.000 1.180 17 E HN 0.273 8.684 8.360 0.085 0.000 0.416 18 L N 4.560 125.820 121.223 0.063 0.000 2.410 18 L HA 0.721 5.254 4.340 -0.004 -0.196 0.270 18 L C -2.808 174.030 176.870 -0.053 0.000 0.983 18 L CA -1.436 53.410 54.840 0.011 0.000 0.822 18 L CB 4.107 46.186 42.059 0.034 0.000 1.285 18 L HN 0.582 8.862 8.230 0.084 0.000 0.409 19 N N 4.956 123.580 118.700 -0.127 0.000 2.372 19 N HA 0.640 5.358 4.740 -0.253 -0.130 0.291 19 N C -1.031 174.234 175.510 -0.409 0.000 1.024 19 N CA -1.134 51.773 53.050 -0.237 0.000 0.873 19 N CB 3.481 41.870 38.487 -0.164 0.000 1.206 19 N HN -0.041 8.273 8.380 -0.109 0.000 0.486 20 G N -0.155 108.148 108.800 -0.829 0.000 2.533 20 G HA2 0.394 4.184 3.960 -0.648 0.000 0.304 20 G HA3 0.394 3.384 3.960 -1.617 0.000 0.304 20 G C -3.110 171.211 174.900 -0.963 0.000 1.263 20 G CA -1.049 43.401 45.100 -1.083 0.000 0.964 20 G HN 0.645 8.340 8.290 -0.991 0.000 0.479 21 D N 1.488 121.582 120.400 -0.511 0.000 2.478 21 D HA 0.435 5.156 4.640 -0.204 -0.203 0.240 21 D C -1.701 174.559 176.300 -0.066 0.000 1.364 21 D CA -0.445 53.417 54.000 -0.230 0.000 0.987 21 D CB 2.923 43.624 40.800 -0.164 0.000 1.328 21 D HN -0.257 7.864 8.370 -0.414 0.000 0.584 22 V N 5.772 125.739 119.914 0.087 0.000 2.350 22 V HA 0.240 4.627 4.120 0.143 -0.181 0.285 22 V C -0.289 175.923 176.094 0.196 0.000 1.014 22 V CA -1.363 61.022 62.300 0.140 0.000 0.831 22 V CB 2.163 34.036 31.823 0.084 0.000 1.000 22 V HN 0.375 8.668 8.190 0.172 0.000 0.433 23 N N 8.914 127.728 118.700 0.189 0.000 2.721 23 N HA -0.429 4.381 4.740 0.117 0.000 0.249 23 N C -0.024 175.414 175.510 -0.119 0.000 1.072 23 N CA 1.441 54.563 53.050 0.120 0.000 0.710 23 N CB -0.852 37.772 38.487 0.228 0.000 0.993 23 N HN 0.862 9.375 8.380 0.221 0.000 0.547 24 G N -5.099 103.638 108.800 -0.105 0.000 2.179 24 G HA2 -0.496 3.482 3.960 -0.116 0.000 0.260 24 G HA3 -0.496 3.325 3.960 -0.232 0.000 0.260 24 G C -0.700 174.049 174.900 -0.252 0.000 0.977 24 G CA 0.311 45.297 45.100 -0.190 0.000 0.641 24 G HN -0.173 8.250 8.290 -0.030 -0.151 0.533 25 H N 2.529 121.618 119.070 0.032 0.000 2.782 25 H HA 0.023 4.601 4.556 0.037 0.000 0.285 25 H C -0.874 174.513 175.328 0.097 0.000 1.093 25 H CA -0.410 55.671 56.048 0.055 0.000 1.410 25 H CB 0.104 29.895 29.762 0.048 0.000 1.439 25 H HN -0.178 7.869 8.280 -0.104 0.171 0.469 26 K N 4.821 125.300 120.400 0.132 0.000 2.110 26 K HA 0.653 5.086 4.320 -0.150 -0.204 0.263 26 K C -0.888 175.783 176.600 0.119 0.000 0.975 26 K CA -0.853 55.430 56.287 -0.006 0.000 0.895 26 K CB 2.178 34.642 32.500 -0.061 0.000 1.060 26 K HN 0.226 8.540 8.250 0.106 0.000 0.448 27 F N -2.342 117.569 119.950 -0.066 0.000 2.693 27 F HA 0.356 4.850 4.527 -0.055 0.000 0.309 27 F C -2.588 173.171 175.800 -0.069 0.000 1.129 27 F CA -1.549 56.406 58.000 -0.075 0.000 0.948 27 F CB 1.922 40.847 39.000 -0.126 0.000 1.315 27 F HN 0.159 8.066 8.300 -0.654 0.000 0.447 28 S N -0.817 114.958 115.700 0.126 0.000 2.568 28 S HA 0.878 5.519 4.470 -0.013 -0.179 0.293 28 S C -1.306 173.403 174.600 0.182 0.000 1.089 28 S CA -1.355 56.888 58.200 0.072 0.000 0.945 28 S CB 3.409 66.628 63.200 0.031 0.000 1.077 28 S HN -0.015 8.400 8.310 0.175 0.000 0.485 29 V N 2.289 122.310 119.914 0.178 0.000 2.709 29 V HA 0.516 4.991 4.120 0.281 -0.186 0.308 29 V C -2.009 174.227 176.094 0.236 0.000 1.062 29 V CA -1.539 60.913 62.300 0.254 0.000 0.901 29 V CB 4.108 36.104 31.823 0.288 0.000 1.003 29 V HN 0.547 8.816 8.190 0.131 0.000 0.425 30 S N 3.774 119.631 115.700 0.260 0.000 2.513 30 S HA 0.654 5.508 4.470 0.182 -0.275 0.299 30 S C -1.525 173.213 174.600 0.229 0.000 1.087 30 S CA -2.216 56.104 58.200 0.200 0.000 1.012 30 S CB 2.392 65.662 63.200 0.116 0.000 1.044 30 S HN 0.174 8.653 8.310 0.281 0.000 0.485 31 G N 1.962 110.845 108.800 0.138 0.000 2.612 31 G HA2 0.815 4.825 3.960 -0.258 0.000 0.298 31 G HA3 0.815 4.590 3.960 -0.308 0.000 0.298 31 G C -3.047 171.731 174.900 -0.203 0.000 1.336 31 G CA -0.832 44.169 45.100 -0.165 0.000 0.953 31 G HN 0.611 8.978 8.290 0.129 0.000 0.482 32 E N -0.326 119.685 120.200 -0.315 0.000 2.390 32 E HA 1.041 5.480 4.350 -0.183 -0.198 0.277 32 E C -1.584 174.849 176.600 -0.278 0.000 0.939 32 E CA -2.326 53.940 56.400 -0.224 0.000 0.769 32 E CB 4.188 33.805 29.700 -0.139 0.000 1.251 32 E HN 0.011 8.126 8.360 -0.408 0.000 0.450 33 G N -0.842 107.825 108.800 -0.221 0.000 2.498 33 G HA2 0.410 4.251 3.960 -0.199 0.000 0.181 33 G HA3 0.410 4.408 3.960 -0.272 -0.201 0.181 33 G C -2.852 171.929 174.900 -0.198 0.000 1.169 33 G CA 0.971 45.936 45.100 -0.225 0.000 0.992 33 G HN -0.152 8.028 8.290 -0.183 0.000 0.490 34 E N -2.012 118.046 120.200 -0.236 0.000 2.412 34 E HA 0.856 5.234 4.350 -0.234 -0.168 0.279 34 E C -2.006 174.356 176.600 -0.397 0.000 0.984 34 E CA -1.899 54.354 56.400 -0.245 0.000 0.788 34 E CB 4.292 33.910 29.700 -0.137 0.000 1.277 34 E HN -0.038 8.168 8.360 -0.256 0.000 0.455 35 G N -1.935 106.534 108.800 -0.551 0.000 2.524 35 G HA2 0.454 4.178 3.960 -0.622 0.000 0.310 35 G HA3 0.454 3.258 3.960 -1.927 0.000 0.310 35 G C -2.858 171.978 174.900 -0.108 0.000 1.279 35 G CA -1.074 43.540 45.100 -0.809 0.000 0.974 35 G HN 0.173 8.213 8.290 -0.418 0.000 0.484 36 D N 1.481 121.926 120.400 0.075 0.000 2.378 36 D HA 0.502 5.310 4.640 0.280 0.000 0.265 36 D C -0.446 176.041 176.300 0.311 0.000 1.229 36 D CA -1.854 52.289 54.000 0.239 0.000 0.914 36 D CB 1.509 42.425 40.800 0.194 0.000 1.140 36 D HN 0.138 8.514 8.370 0.011 0.000 0.516 37 A N 5.352 128.424 122.820 0.421 0.000 2.067 37 A HA -0.028 4.661 4.320 0.299 -0.189 0.219 37 A C 1.069 178.740 177.584 0.145 0.000 1.158 37 A CA 2.222 54.443 52.037 0.306 0.000 0.661 37 A CB -0.005 19.159 19.000 0.274 0.000 0.801 37 A HN 0.423 8.888 8.150 0.525 0.000 0.452 38 T N -0.308 114.296 114.554 0.082 0.000 2.788 38 T HA -0.412 3.864 4.350 -0.124 0.000 0.268 38 T C 0.398 174.886 174.700 -0.353 0.000 1.044 38 T CA 4.441 66.442 62.100 -0.166 0.000 1.139 38 T CB 0.179 68.875 68.868 -0.286 0.000 0.867 38 T HN -0.434 7.966 8.240 0.141 -0.075 0.454 39 Y N -4.112 116.251 120.300 0.105 0.000 2.467 39 Y HA 0.002 4.602 4.550 0.084 0.000 0.250 39 Y C 0.215 176.173 175.900 0.097 0.000 1.155 39 Y CA -0.663 57.493 58.100 0.093 0.000 1.249 39 Y CB 1.023 39.538 38.460 0.091 0.000 1.146 39 Y HN -0.843 7.694 8.280 0.181 -0.148 0.524 40 G N -0.241 108.677 108.800 0.197 0.000 2.256 40 G HA2 -0.444 3.807 3.960 0.144 0.000 0.272 40 G HA3 -0.444 3.756 3.960 0.125 -0.164 0.272 40 G C -1.676 173.290 174.900 0.110 0.000 1.076 40 G CA 0.360 45.548 45.100 0.147 0.000 0.882 40 G HN -0.321 7.954 8.290 0.184 0.126 0.497 41 K N -0.049 120.398 120.400 0.078 0.000 2.324 41 K HA 0.917 5.252 4.320 -0.274 -0.180 0.253 41 K C -2.211 174.276 176.600 -0.188 0.000 0.932 41 K CA -1.752 54.465 56.287 -0.117 0.000 0.799 41 K CB 3.929 36.416 32.500 -0.022 0.000 1.154 41 K HN -0.465 7.864 8.250 0.131 0.000 0.425 42 L N 4.925 125.946 121.223 -0.337 0.000 2.386 42 L HA 0.702 4.978 4.340 -0.345 -0.143 0.271 42 L C -1.456 175.212 176.870 -0.338 0.000 0.993 42 L CA -1.250 53.397 54.840 -0.321 0.000 0.819 42 L CB 4.386 46.310 42.059 -0.225 0.000 1.294 42 L HN 0.430 8.371 8.230 -0.482 0.000 0.414 43 T N 0.020 114.394 114.554 -0.300 0.000 2.879 43 T HA 0.779 5.016 4.350 -0.483 -0.177 0.290 43 T C -1.310 173.178 174.700 -0.354 0.000 0.993 43 T CA -1.481 60.404 62.100 -0.358 0.000 0.975 43 T CB 2.023 70.757 68.868 -0.224 0.000 0.981 43 T HN 0.350 8.414 8.240 -0.293 0.000 0.439 44 L N 4.006 124.987 121.223 -0.403 0.000 2.409 44 L HA 0.545 4.764 4.340 -0.438 -0.141 0.262 44 L C -2.555 173.993 176.870 -0.536 0.000 0.992 44 L CA -0.897 53.667 54.840 -0.459 0.000 0.817 44 L CB 4.795 46.570 42.059 -0.473 0.000 1.350 44 L HN 0.740 8.690 8.230 -0.467 0.000 0.411 45 K N 1.303 121.359 120.400 -0.574 0.000 2.292 45 K HA 0.676 4.968 4.320 -0.319 -0.163 0.257 45 K C -1.705 174.555 176.600 -0.566 0.000 0.940 45 K CA -1.592 54.442 56.287 -0.421 0.000 0.811 45 K CB 3.481 35.841 32.500 -0.234 0.000 1.120 45 K HN 0.311 8.234 8.250 -0.544 0.000 0.428 46 F N 4.235 124.130 119.950 -0.091 0.000 2.508 46 F HA 0.754 5.492 4.527 0.035 -0.190 0.325 46 F C -0.511 175.308 175.800 0.031 0.000 1.090 46 F CA -1.682 56.303 58.000 -0.025 0.000 0.945 46 F CB 3.662 42.632 39.000 -0.050 0.000 1.156 46 F HN 0.191 8.452 8.300 -0.065 0.000 0.463 47 I N -0.488 120.301 120.570 0.365 0.000 2.582 47 I HA 0.417 4.952 4.170 0.377 -0.139 0.292 47 I C -1.687 174.690 176.117 0.433 0.000 1.066 47 I CA -1.451 60.058 61.300 0.348 0.000 1.053 47 I CB 4.631 42.743 38.000 0.186 0.000 1.241 47 I HN 0.735 9.171 8.210 0.376 0.000 0.421 48 C N 7.270 126.848 119.300 0.463 0.000 2.442 48 C HA 0.284 5.049 4.460 0.281 -0.137 0.362 48 C C 1.780 176.886 174.990 0.194 0.000 1.242 48 C CA -1.533 57.661 59.018 0.293 0.000 1.741 48 C CB 0.797 28.643 27.740 0.177 0.000 2.378 48 C HN 0.337 8.875 8.230 0.513 0.000 0.549 49 T N 8.179 122.830 114.554 0.163 0.000 3.088 49 T HA 0.049 4.465 4.350 0.111 0.000 0.259 49 T C 0.762 175.514 174.700 0.087 0.000 1.122 49 T CA 1.654 63.823 62.100 0.114 0.000 1.095 49 T CB -0.152 68.774 68.868 0.097 0.000 0.930 49 T HN 0.556 8.899 8.240 0.172 0.000 0.508 50 T N -3.314 111.296 114.554 0.093 0.000 3.107 50 T HA 0.075 4.461 4.350 0.059 0.000 0.249 50 T C 0.427 175.163 174.700 0.061 0.000 1.096 50 T CA -0.689 61.455 62.100 0.073 0.000 1.012 50 T CB 0.677 69.596 68.868 0.086 0.000 0.977 50 T HN -0.357 7.905 8.240 0.111 0.044 0.527 51 G N 2.409 111.248 108.800 0.066 0.000 2.460 51 G HA2 -0.277 3.716 3.960 0.056 0.000 0.208 51 G HA3 -0.277 3.706 3.960 0.039 0.000 0.208 51 G C -1.939 172.986 174.900 0.042 0.000 1.185 51 G CA -0.558 44.573 45.100 0.051 0.000 1.262 51 G HN -0.594 7.695 8.290 0.081 0.050 0.522 52 K N 2.869 123.273 120.400 0.005 0.000 2.201 52 K HA 0.003 4.440 4.320 -0.004 -0.119 0.278 52 K C 0.466 176.986 176.600 -0.132 0.000 1.027 52 K CA -0.388 55.878 56.287 -0.035 0.000 0.909 52 K CB 0.707 33.182 32.500 -0.041 0.000 1.062 52 K HN -0.013 8.238 8.250 0.002 0.000 0.465 53 L N 6.451 127.525 121.223 -0.248 0.000 2.410 53 L HA 0.093 4.098 4.340 -0.558 0.000 0.273 53 L C -1.054 175.509 176.870 -0.510 0.000 1.144 53 L CA -1.828 52.688 54.840 -0.540 0.000 0.863 53 L CB 0.799 42.307 42.059 -0.918 0.000 1.140 53 L HN 0.036 8.472 8.230 -0.196 -0.323 0.463 54 P HA 0.143 4.344 4.420 -0.364 0.000 0.249 54 P C -1.570 175.432 177.300 -0.496 0.000 1.229 54 P CA 0.399 63.230 63.100 -0.448 0.000 0.788 54 P CB 0.118 31.610 31.700 -0.346 0.000 1.072 55 V N -7.550 111.992 119.914 -0.619 0.000 3.155 55 V HA 0.571 4.441 4.120 -0.418 0.000 0.313 55 V C -2.676 173.143 176.094 -0.460 0.000 1.162 55 V CA -4.585 57.416 62.300 -0.499 0.000 1.048 55 V CB 1.671 33.207 31.823 -0.479 0.000 1.092 55 V HN -0.834 6.835 8.190 -0.795 0.044 0.447 56 P HA 0.237 4.577 4.420 -0.134 0.000 0.275 56 P C 0.374 177.600 177.300 -0.123 0.000 1.227 56 P CA -0.498 62.505 63.100 -0.162 0.000 0.781 56 P CB 0.998 32.648 31.700 -0.083 0.000 0.906 57 W N 2.671 123.972 121.300 0.002 0.000 2.305 57 W HA -0.306 4.324 4.660 -0.050 0.000 0.308 57 W C 0.260 176.803 176.519 0.040 0.000 1.226 57 W CA 5.286 62.647 57.345 0.026 0.000 1.253 57 W CB -2.228 27.342 29.460 0.183 0.000 1.146 57 W HN 0.593 8.885 8.180 0.186 0.000 0.507 58 P HA -0.252 4.420 4.420 0.420 0.000 0.217 58 P C 1.264 178.780 177.300 0.361 0.000 1.148 58 P CA 2.688 66.008 63.100 0.366 0.000 0.828 58 P CB -0.372 31.528 31.700 0.333 0.000 0.783 59 T N -4.243 110.403 114.554 0.154 0.000 3.007 59 T HA -0.153 4.394 4.350 0.328 0.000 0.270 59 T C 1.065 176.040 174.700 0.458 0.000 1.107 59 T CA 2.577 64.835 62.100 0.262 0.000 1.118 59 T CB -0.192 68.713 68.868 0.060 0.000 0.889 59 T HN -0.487 7.772 8.240 0.060 0.017 0.506 60 L N -1.597 119.785 121.223 0.266 0.000 2.585 60 L HA 0.287 4.780 4.340 0.255 0.000 0.226 60 L C 0.636 177.538 176.870 0.054 0.000 1.113 60 L CA -0.028 54.914 54.840 0.169 0.000 0.876 60 L CB 0.474 42.536 42.059 0.005 0.000 1.072 60 L HN -0.551 7.751 8.230 0.194 0.045 0.468 61 V N 0.023 119.962 119.914 0.041 0.000 2.252 61 V HA -0.458 3.373 4.120 -0.483 0.000 0.249 61 V C 1.252 177.258 176.094 -0.147 0.000 1.056 61 V CA 4.087 66.235 62.300 -0.254 0.000 1.022 61 V CB -0.037 31.510 31.823 -0.459 0.000 0.641 61 V HN -0.770 7.519 8.190 0.167 0.000 0.445 62 T N -6.142 108.487 114.554 0.126 0.000 2.867 62 T HA -0.190 4.227 4.350 0.112 0.000 0.268 62 T C 1.590 176.406 174.700 0.193 0.000 1.057 62 T CA 2.317 64.539 62.100 0.202 0.000 1.136 62 T CB -0.094 69.030 68.868 0.426 0.000 0.874 62 T HN 0.143 8.546 8.240 0.270 0.000 0.466 63 T N 3.787 118.451 114.554 0.183 0.000 2.770 63 T HA -0.197 4.262 4.350 0.182 0.000 0.263 63 T C 0.601 175.342 174.700 0.068 0.000 1.039 63 T CA 2.842 65.030 62.100 0.146 0.000 1.142 63 T CB 0.162 69.111 68.868 0.136 0.000 0.868 63 T HN -0.787 7.555 8.240 0.200 0.018 0.435 69 Q N 1.775 121.533 119.800 -0.069 0.000 2.515 69 Q HA -0.075 4.106 4.340 -0.265 0.000 0.212 69 Q C 1.177 176.844 176.000 -0.555 0.000 0.970 69 Q CA 1.885 57.413 55.803 -0.459 0.000 0.941 69 Q CB -0.302 27.849 28.738 -0.978 0.000 0.998 69 Q HN 0.485 8.742 8.270 -0.022 0.000 0.518 70 C N -3.117 116.027 119.300 -0.260 0.000 2.449 70 C HA -0.149 4.158 4.460 -0.256 0.000 0.283 70 C C 0.267 174.840 174.990 -0.696 0.000 1.453 70 C CA 0.588 59.362 59.018 -0.407 0.000 1.779 70 C CB -0.656 26.830 27.740 -0.422 0.000 1.779 70 C HN -0.469 7.662 8.230 -0.071 0.056 0.546 71 F N -0.366 119.507 119.950 -0.129 0.000 2.773 71 F HA 0.023 4.529 4.527 -0.036 0.000 0.304 71 F C -0.668 175.114 175.800 -0.029 0.000 1.129 71 F CA 0.812 58.789 58.000 -0.039 0.000 1.378 71 F CB -0.789 38.237 39.000 0.044 0.000 1.095 71 F HN -0.535 7.725 8.300 -0.004 0.038 0.565 72 S N -0.037 115.698 115.700 0.059 0.000 2.560 72 S HA -0.254 4.241 4.470 0.042 0.000 0.284 72 S C -0.601 174.066 174.600 0.112 0.000 1.327 72 S CA 0.305 58.541 58.200 0.061 0.000 1.055 72 S CB 0.741 63.957 63.200 0.026 0.000 0.868 72 S HN -0.744 7.500 8.310 -0.025 0.051 0.506 73 R N 7.711 128.240 120.500 0.048 0.000 2.296 73 R HA 0.173 4.717 4.340 0.082 -0.154 0.323 73 R C -1.361 174.918 176.300 -0.035 0.000 1.067 73 R CA -0.066 56.058 56.100 0.041 0.000 0.946 73 R CB 0.915 31.226 30.300 0.018 0.000 0.991 73 R HN -0.219 8.066 8.270 0.026 0.000 0.448 74 Y N 7.430 127.698 120.300 -0.053 0.000 2.353 74 Y HA 0.318 4.813 4.550 -0.092 0.000 0.340 74 Y C -2.062 173.773 175.900 -0.109 0.000 0.972 74 Y CA -2.074 55.975 58.100 -0.084 0.000 1.157 74 Y CB 1.420 39.833 38.460 -0.078 0.000 1.157 74 Y HN 0.209 8.650 8.280 0.269 0.000 0.495 75 P HA -0.001 4.407 4.420 -0.020 0.000 0.268 75 P C 0.150 177.405 177.300 -0.075 0.000 1.208 75 P CA -0.038 63.014 63.100 -0.079 0.000 0.777 75 P CB 1.188 32.796 31.700 -0.154 0.000 0.875 76 D N 0.967 121.379 120.400 0.020 0.000 2.133 76 D HA -0.367 4.281 4.640 0.013 0.000 0.192 76 D C 1.871 178.188 176.300 0.029 0.000 1.001 76 D CA 3.762 57.783 54.000 0.036 0.000 0.844 76 D CB -0.365 40.477 40.800 0.070 0.000 0.944 76 D HN 0.505 8.907 8.370 0.054 0.000 0.447 77 H N -4.594 114.485 119.070 0.016 0.000 2.563 77 H HA 0.017 4.573 4.556 0.000 0.000 0.272 77 H C 0.080 175.426 175.328 0.030 0.000 1.005 77 H CA 1.618 57.675 56.048 0.015 0.000 1.171 77 H CB -0.796 28.979 29.762 0.021 0.000 1.351 77 H HN 0.165 8.605 8.280 0.267 0.000 0.602 78 M N -3.529 115.906 119.600 -0.276 0.000 2.306 78 M HA 0.306 4.795 4.480 0.015 0.000 0.292 78 M C 0.145 176.437 176.300 -0.012 0.000 1.018 78 M CA -1.000 54.243 55.300 -0.095 0.000 1.007 78 M CB 1.018 33.532 32.600 -0.143 0.000 1.510 78 M HN -0.128 7.806 8.290 -0.291 0.182 0.537 79 K N 0.756 121.111 120.400 -0.074 0.000 2.280 79 K HA -0.319 3.941 4.320 -0.099 0.000 0.202 79 K C 1.898 178.360 176.600 -0.230 0.000 1.047 79 K CA 3.579 59.797 56.287 -0.116 0.000 0.942 79 K CB -0.509 31.942 32.500 -0.082 0.000 0.739 79 K HN -0.710 7.492 8.250 -0.081 0.000 0.457 80 Q N -3.035 116.584 119.800 -0.303 0.000 2.515 80 Q HA -0.150 4.036 4.340 -0.257 0.000 0.212 80 Q C 0.438 176.188 176.000 -0.416 0.000 0.970 80 Q CA 1.972 57.552 55.803 -0.371 0.000 0.941 80 Q CB -1.208 27.281 28.738 -0.414 0.000 0.998 80 Q HN 0.428 8.489 8.270 -0.308 0.024 0.518 81 H N -2.481 116.488 119.070 -0.167 0.000 2.592 81 H HA 0.163 4.654 4.556 -0.107 0.000 0.279 81 H C -1.223 173.936 175.328 -0.281 0.000 1.089 81 H CA -0.542 55.400 56.048 -0.177 0.000 1.150 81 H CB 1.107 30.707 29.762 -0.269 0.000 1.575 81 H HN -0.320 7.623 8.280 -0.275 0.172 0.547 82 D N 1.010 121.124 120.400 -0.476 0.000 2.494 82 D HA 0.090 4.132 4.640 -0.996 0.000 0.217 82 D C -0.550 175.552 176.300 -0.330 0.000 1.153 82 D CA -2.170 51.349 54.000 -0.801 0.000 0.954 82 D CB -1.094 39.038 40.800 -1.112 0.000 1.034 82 D HN -0.844 7.211 8.370 -0.430 0.057 0.518 83 F N 6.554 126.278 119.950 -0.377 0.000 2.134 83 F HA -0.324 4.160 4.527 -0.256 -0.110 0.299 83 F C 0.447 176.049 175.800 -0.330 0.000 1.097 83 F CA 3.242 61.014 58.000 -0.380 0.000 1.264 83 F CB 0.443 39.131 39.000 -0.519 0.000 1.001 83 F HN -0.622 7.634 8.300 -0.074 0.000 0.479 84 F N -3.271 116.632 119.950 -0.077 0.000 2.095 84 F HA -0.466 3.960 4.527 -0.167 0.000 0.298 84 F C 2.165 177.875 175.800 -0.150 0.000 1.104 84 F CA 3.734 61.669 58.000 -0.109 0.000 1.232 84 F CB -0.888 38.110 39.000 -0.003 0.000 0.987 84 F HN -0.573 7.629 8.300 -0.278 -0.069 0.475 85 K N -2.400 117.951 120.400 -0.082 0.000 2.155 85 K HA -0.270 3.971 4.320 -0.132 0.000 0.203 85 K C 2.115 178.674 176.600 -0.069 0.000 1.052 85 K CA 2.854 59.049 56.287 -0.155 0.000 0.948 85 K CB 0.041 32.362 32.500 -0.299 0.000 0.728 85 K HN -0.695 7.735 8.250 -0.107 -0.244 0.448 86 S N 0.270 115.853 115.700 -0.196 0.000 2.419 86 S HA -0.183 4.214 4.470 -0.122 0.000 0.233 86 S C 1.374 175.855 174.600 -0.198 0.000 1.016 86 S CA 2.454 60.538 58.200 -0.194 0.000 0.974 86 S CB -0.417 62.643 63.200 -0.233 0.000 0.786 86 S HN -0.599 7.454 8.310 -0.258 0.102 0.492 87 A N 0.327 122.972 122.820 -0.291 0.000 2.206 87 A HA 0.036 4.236 4.320 -0.200 0.000 0.211 87 A C -0.567 177.020 177.584 0.006 0.000 1.158 87 A CA 0.748 52.667 52.037 -0.196 0.000 0.761 87 A CB 0.088 18.922 19.000 -0.276 0.000 0.801 87 A HN -0.662 7.239 8.150 -0.374 0.024 0.473 88 M N -2.012 117.637 119.600 0.082 0.000 2.291 88 M HA 0.327 4.922 4.480 0.191 0.000 0.324 88 M C -1.613 174.733 176.300 0.076 0.000 1.148 88 M CA -3.335 52.076 55.300 0.184 0.000 1.104 88 M CB -0.962 31.896 32.600 0.430 0.000 1.483 88 M HN -0.644 7.523 8.290 0.072 0.166 0.467 89 P HA 0.077 4.710 4.420 0.354 0.000 0.245 89 P C 0.996 178.389 177.300 0.155 0.000 1.206 89 P CA 1.061 64.247 63.100 0.143 0.000 0.781 89 P CB 0.427 32.088 31.700 -0.065 0.000 0.994 90 E N -0.980 119.267 120.200 0.079 0.000 2.150 90 E HA -0.298 4.088 4.350 0.060 0.000 0.193 90 E C 0.766 177.399 176.600 0.055 0.000 0.985 90 E CA 1.471 57.907 56.400 0.060 0.000 0.814 90 E CB 0.193 29.918 29.700 0.040 0.000 0.752 90 E HN 0.041 8.435 8.360 0.056 0.000 0.466 91 G N -3.206 105.629 108.800 0.059 0.000 2.582 91 G HA2 -0.302 3.617 3.960 -0.041 0.000 0.222 91 G HA3 -0.302 3.761 3.960 -0.076 -0.149 0.222 91 G C -2.201 172.746 174.900 0.079 0.000 1.311 91 G CA -0.471 44.619 45.100 -0.015 0.000 0.915 91 G HN -0.442 7.894 8.290 0.076 0.000 0.528 92 Y N -5.426 114.947 120.300 0.123 0.000 2.588 92 Y HA 0.749 5.498 4.550 0.155 -0.107 0.343 92 Y C -2.074 173.924 175.900 0.163 0.000 1.065 92 Y CA -2.616 55.586 58.100 0.171 0.000 1.038 92 Y CB 2.906 41.541 38.460 0.291 0.000 1.297 92 Y HN -0.114 7.893 8.280 -0.456 0.000 0.467 93 I N 0.151 120.950 120.570 0.382 0.000 2.342 93 I HA 0.390 4.880 4.170 0.225 -0.185 0.291 93 I C -0.895 175.445 176.117 0.372 0.000 1.010 93 I CA -2.055 59.416 61.300 0.285 0.000 1.308 93 I CB -0.544 37.566 38.000 0.184 0.000 1.400 93 I HN 0.431 8.860 8.210 0.365 0.000 0.488 94 Q N 7.739 127.747 119.800 0.347 0.000 2.341 94 Q HA 0.527 5.209 4.340 0.291 -0.168 0.268 94 Q C -1.415 174.706 176.000 0.203 0.000 1.013 94 Q CA -1.657 54.335 55.803 0.316 0.000 0.798 94 Q CB 2.870 31.853 28.738 0.408 0.000 1.253 94 Q HN 0.344 8.791 8.270 0.295 0.000 0.457 95 E N 7.463 127.759 120.200 0.160 0.000 2.212 95 E HA 0.853 5.446 4.350 0.112 -0.176 0.268 95 E C -1.284 175.384 176.600 0.114 0.000 0.902 95 E CA -1.332 55.139 56.400 0.118 0.000 0.779 95 E CB 4.002 33.756 29.700 0.090 0.000 1.172 95 E HN 0.239 8.691 8.360 0.154 0.000 0.409 96 R N 1.682 122.237 120.500 0.091 0.000 2.771 96 R HA 0.965 5.552 4.340 0.082 -0.198 0.274 96 R C -0.869 175.436 176.300 0.009 0.000 0.987 96 R CA -1.548 54.593 56.100 0.068 0.000 0.908 96 R CB 4.805 35.153 30.300 0.079 0.000 1.213 96 R HN 0.360 8.679 8.270 0.081 0.000 0.468 97 T N 3.204 117.739 114.554 -0.032 0.000 2.841 97 T HA 0.745 5.158 4.350 -0.183 -0.172 0.283 97 T C -1.521 172.986 174.700 -0.321 0.000 1.000 97 T CA -0.628 61.354 62.100 -0.196 0.000 0.977 97 T CB 2.169 70.881 68.868 -0.260 0.000 0.979 97 T HN 0.187 8.443 8.240 0.026 0.000 0.446 98 I N 4.586 124.867 120.570 -0.482 0.000 2.439 98 I HA 0.500 4.498 4.170 -0.623 -0.202 0.285 98 I C -1.641 174.096 176.117 -0.634 0.000 1.021 98 I CA -1.253 59.674 61.300 -0.621 0.000 1.091 98 I CB 2.797 40.380 38.000 -0.695 0.000 1.242 98 I HN 0.773 8.738 8.210 -0.410 0.000 0.439 99 F N 5.870 125.668 119.950 -0.254 0.000 2.361 99 F HA 0.266 4.750 4.527 -0.073 0.000 0.364 99 F C -0.571 175.088 175.800 -0.235 0.000 1.120 99 F CA -1.411 56.503 58.000 -0.144 0.000 1.102 99 F CB 0.858 39.830 39.000 -0.046 0.000 1.183 99 F HN 0.297 8.534 8.300 -0.105 0.000 0.476 100 F N 3.540 123.518 119.950 0.046 0.000 2.427 100 F HA 0.204 4.922 4.527 0.090 -0.137 0.352 100 F C 0.267 176.107 175.800 0.066 0.000 1.100 100 F CA -0.402 57.636 58.000 0.062 0.000 1.191 100 F CB 1.074 40.118 39.000 0.074 0.000 1.128 100 F HN 0.502 8.998 8.300 0.326 0.000 0.533 101 E N 4.891 125.223 120.200 0.221 0.000 2.415 101 E HA -0.317 4.095 4.350 0.103 0.000 0.263 101 E C -0.477 176.196 176.600 0.123 0.000 0.995 101 E CA 1.758 58.239 56.400 0.134 0.000 0.915 101 E CB 0.666 30.431 29.700 0.107 0.000 0.951 101 E HN -0.201 8.294 8.360 0.225 0.000 0.449 102 D N 2.646 123.091 120.400 0.075 0.000 2.911 102 D HA -0.360 4.300 4.640 0.033 0.000 0.227 102 D C -1.591 174.740 176.300 0.051 0.000 1.164 102 D CA 1.620 55.651 54.000 0.052 0.000 0.782 102 D CB -0.915 39.915 40.800 0.049 0.000 1.094 102 D HN 0.377 8.782 8.370 0.059 0.000 0.425 103 D N -3.121 117.311 120.400 0.053 0.000 3.236 103 D HA 0.185 4.811 4.640 -0.024 0.000 0.325 103 D C -1.226 174.962 176.300 -0.186 0.000 1.352 103 D CA -1.129 52.864 54.000 -0.012 0.000 0.979 103 D CB 2.820 43.674 40.800 0.090 0.000 1.410 103 D HN -0.493 7.894 8.370 0.073 0.028 0.588 104 G N -2.579 105.807 108.800 -0.690 0.000 2.508 104 G HA2 0.111 3.681 3.960 -0.650 0.000 0.278 104 G HA3 0.111 2.831 3.960 -2.232 -0.099 0.278 104 G C -2.128 172.313 174.900 -0.766 0.000 1.389 104 G CA -0.672 43.706 45.100 -1.204 0.000 1.050 104 G HN -0.075 7.725 8.290 -0.816 0.000 0.522 105 N N -3.750 114.626 118.700 -0.539 0.000 2.229 105 N HA 0.844 5.766 4.740 0.052 -0.151 0.298 105 N C -1.559 174.150 175.510 0.331 0.000 1.114 105 N CA -1.350 51.661 53.050 -0.065 0.000 0.776 105 N CB 3.755 42.086 38.487 -0.259 0.000 1.501 105 N HN -0.279 7.756 8.380 -0.575 0.000 0.474 106 Y N -1.651 118.777 120.300 0.213 0.000 2.387 106 Y HA 0.610 5.464 4.550 0.222 -0.170 0.330 106 Y C -0.586 175.300 175.900 -0.024 0.000 1.133 106 Y CA -3.169 55.038 58.100 0.179 0.000 1.152 106 Y CB 2.701 41.307 38.460 0.242 0.000 1.215 106 Y HN 0.251 8.702 8.280 0.285 0.000 0.466 107 K N 2.554 123.038 120.400 0.139 0.000 2.397 107 K HA 0.753 5.255 4.320 0.008 -0.178 0.253 107 K C -1.781 174.837 176.600 0.031 0.000 0.932 107 K CA -1.804 54.505 56.287 0.036 0.000 0.795 107 K CB 3.416 35.921 32.500 0.008 0.000 1.159 107 K HN 0.769 9.103 8.250 0.141 0.000 0.424 108 S N 4.375 120.097 115.700 0.036 0.000 2.569 108 S HA 1.016 5.689 4.470 0.008 -0.198 0.280 108 S C -1.655 172.975 174.600 0.049 0.000 1.111 108 S CA -1.538 56.682 58.200 0.034 0.000 0.887 108 S CB 3.838 67.074 63.200 0.060 0.000 1.095 108 S HN 0.481 8.815 8.310 0.039 0.000 0.476 109 R N 1.740 122.265 120.500 0.043 0.000 2.514 109 R HA 0.616 5.148 4.340 0.080 -0.144 0.296 109 R C -2.827 173.511 176.300 0.062 0.000 1.012 109 R CA -0.562 55.574 56.100 0.060 0.000 0.897 109 R CB 4.076 34.402 30.300 0.044 0.000 1.184 109 R HN 0.294 8.580 8.270 0.026 0.000 0.440 110 A N 6.162 129.038 122.820 0.094 0.000 2.401 110 A HA 1.035 5.587 4.320 0.063 -0.195 0.310 110 A C -2.059 175.580 177.584 0.091 0.000 1.075 110 A CA -2.083 50.008 52.037 0.089 0.000 0.746 110 A CB 4.200 23.268 19.000 0.114 0.000 1.277 110 A HN 0.745 8.966 8.150 0.118 0.000 0.425 111 E N 1.776 122.005 120.200 0.048 0.000 2.158 111 E HA 0.576 5.092 4.350 0.034 -0.146 0.271 111 E C -1.205 175.366 176.600 -0.049 0.000 0.911 111 E CA -1.459 54.951 56.400 0.016 0.000 0.767 111 E CB 2.708 32.417 29.700 0.014 0.000 1.120 111 E HN -0.068 8.314 8.360 0.037 0.000 0.405 112 V N 5.710 125.518 119.914 -0.178 0.000 2.378 112 V HA 0.831 5.080 4.120 -0.180 -0.237 0.288 112 V C -1.650 174.241 176.094 -0.340 0.000 1.016 112 V CA -1.436 60.681 62.300 -0.304 0.000 0.840 112 V CB 1.003 32.496 31.823 -0.550 0.000 0.994 112 V HN 0.335 8.392 8.190 -0.221 0.000 0.431 113 K N 2.745 123.022 120.400 -0.206 0.000 2.607 113 K HA 0.565 4.833 4.320 -0.086 0.000 0.287 113 K C -1.832 174.700 176.600 -0.113 0.000 0.996 113 K CA -1.911 54.312 56.287 -0.106 0.000 0.876 113 K CB 3.758 36.239 32.500 -0.030 0.000 1.496 113 K HN 0.114 8.254 8.250 -0.184 0.000 0.415 114 F N 0.408 120.335 119.950 -0.037 0.000 2.443 114 F HA 0.226 4.919 4.527 -0.028 -0.183 0.353 114 F C 0.458 176.242 175.800 -0.026 0.000 1.101 114 F CA 0.841 58.820 58.000 -0.035 0.000 1.226 114 F CB 1.110 40.074 39.000 -0.059 0.000 1.140 114 F HN -0.200 8.297 8.300 0.328 0.000 0.557 115 E N 3.740 124.021 120.200 0.135 0.000 2.186 115 E HA 0.207 4.611 4.350 0.091 0.000 0.255 115 E C -0.016 176.648 176.600 0.108 0.000 0.881 115 E CA -0.922 55.534 56.400 0.093 0.000 0.752 115 E CB 1.620 31.344 29.700 0.040 0.000 1.176 115 E HN 0.187 8.599 8.360 0.087 0.000 0.421 116 G N 8.765 117.622 108.800 0.094 0.000 2.622 116 G HA2 -0.409 3.577 3.960 0.044 0.000 0.307 116 G HA3 -0.409 3.586 3.960 0.058 0.000 0.307 116 G C -0.734 174.243 174.900 0.127 0.000 1.226 116 G CA 1.683 46.827 45.100 0.074 0.000 0.997 116 G HN 0.251 8.587 8.290 0.078 0.000 0.551 117 D N 3.194 123.659 120.400 0.109 0.000 2.340 117 D HA 0.008 4.723 4.640 0.126 0.000 0.220 117 D C -0.156 176.287 176.300 0.239 0.000 1.039 117 D CA 0.753 54.837 54.000 0.140 0.000 0.866 117 D CB 0.027 40.866 40.800 0.065 0.000 0.913 117 D HN 0.273 8.689 8.370 0.076 0.000 0.523 118 T N 2.446 117.107 114.554 0.178 0.000 2.824 118 T HA 0.167 4.683 4.350 0.049 -0.136 0.280 118 T C -1.439 173.168 174.700 -0.155 0.000 0.995 118 T CA -0.097 62.030 62.100 0.046 0.000 1.009 118 T CB 2.156 71.032 68.868 0.012 0.000 0.955 118 T HN -0.603 7.676 8.240 0.160 0.057 0.452 119 L N 7.551 128.569 121.223 -0.343 0.000 2.313 119 L HA 0.145 3.931 4.340 -0.924 0.000 0.282 119 L C -2.368 174.382 176.870 -0.201 0.000 1.092 119 L CA -0.387 54.117 54.840 -0.559 0.000 0.831 119 L CB 0.481 42.307 42.059 -0.389 0.000 1.159 119 L HN 0.264 8.378 8.230 -0.193 0.000 0.442 120 V N 7.079 126.885 119.914 -0.180 0.000 2.495 120 V HA 0.478 4.774 4.120 -0.047 -0.204 0.298 120 V C -1.851 174.211 176.094 -0.053 0.000 1.031 120 V CA -1.416 60.840 62.300 -0.075 0.000 0.871 120 V CB 2.542 34.335 31.823 -0.049 0.000 0.988 120 V HN 0.710 8.759 8.190 -0.234 0.000 0.432 121 N N 7.062 125.762 118.700 -0.001 0.000 2.524 121 N HA 0.453 5.358 4.740 -0.006 -0.169 0.261 121 N C -1.866 173.667 175.510 0.038 0.000 0.998 121 N CA -1.257 51.806 53.050 0.022 0.000 0.915 121 N CB 2.437 40.967 38.487 0.072 0.000 1.187 121 N HN 0.462 8.853 8.380 0.017 0.000 0.507 122 R N 5.420 125.935 120.500 0.024 0.000 2.343 122 R HA 0.714 5.263 4.340 0.034 -0.189 0.320 122 R C -1.410 174.907 176.300 0.028 0.000 0.956 122 R CA -1.139 54.977 56.100 0.026 0.000 0.836 122 R CB 2.134 32.443 30.300 0.014 0.000 1.151 122 R HN 0.228 8.505 8.270 0.013 0.000 0.450 123 I N 3.827 124.411 120.570 0.024 0.000 2.608 123 I HA 0.463 4.809 4.170 0.028 -0.159 0.295 123 I C -1.577 174.528 176.117 -0.020 0.000 1.049 123 I CA -1.054 60.256 61.300 0.017 0.000 1.063 123 I CB 3.931 41.947 38.000 0.028 0.000 1.248 123 I HN 0.766 8.989 8.210 0.022 0.000 0.424 124 E N 4.259 124.444 120.200 -0.026 0.000 2.171 124 E HA 0.694 5.139 4.350 -0.092 -0.150 0.271 124 E C -1.788 174.768 176.600 -0.074 0.000 0.916 124 E CA -2.056 54.306 56.400 -0.063 0.000 0.774 124 E CB 2.812 32.484 29.700 -0.047 0.000 1.128 124 E HN 0.251 8.606 8.360 -0.007 0.000 0.403 125 L N 5.811 126.951 121.223 -0.140 0.000 2.410 125 L HA 0.795 5.259 4.340 -0.102 -0.185 0.270 125 L C -2.039 174.717 176.870 -0.190 0.000 0.983 125 L CA -1.111 53.632 54.840 -0.161 0.000 0.822 125 L CB 4.029 45.952 42.059 -0.227 0.000 1.285 125 L HN 0.339 8.457 8.230 -0.185 0.000 0.409 126 T N 1.612 116.098 114.554 -0.113 0.000 2.861 126 T HA 0.781 5.258 4.350 -0.107 -0.191 0.287 126 T C -0.895 173.829 174.700 0.039 0.000 1.003 126 T CA -2.331 59.730 62.100 -0.065 0.000 0.977 126 T CB 2.724 71.576 68.868 -0.026 0.000 0.996 126 T HN 0.631 8.829 8.240 -0.071 0.000 0.448 127 G N 1.668 110.539 108.800 0.118 0.000 2.495 127 G HA2 0.927 5.447 3.960 0.599 0.000 0.318 127 G HA3 0.927 5.238 3.960 0.586 0.000 0.318 127 G C -2.213 172.946 174.900 0.431 0.000 1.257 127 G CA -1.365 44.019 45.100 0.473 0.000 0.962 127 G HN 0.696 8.919 8.290 0.063 0.105 0.483 128 T N -0.732 114.070 114.554 0.414 0.000 2.864 128 T HA 0.386 4.894 4.350 0.263 0.000 0.299 128 T C -1.451 173.261 174.700 0.020 0.000 1.166 128 T CA -2.026 60.204 62.100 0.216 0.000 1.007 128 T CB 2.801 71.726 68.868 0.095 0.000 1.219 128 T HN 0.132 8.608 8.240 0.394 0.000 0.506 129 D N -2.826 117.593 120.400 0.032 0.000 3.041 129 D HA -0.362 4.274 4.640 -0.007 0.000 0.220 129 D C -1.844 174.358 176.300 -0.163 0.000 1.157 129 D CA 1.425 55.384 54.000 -0.068 0.000 0.876 129 D CB -0.944 39.788 40.800 -0.114 0.000 1.107 129 D HN 0.462 8.885 8.370 0.089 0.000 0.422 130 F N -3.191 116.786 119.950 0.046 0.000 2.418 130 F HA 0.078 4.811 4.527 0.009 -0.200 0.341 130 F C 1.123 176.934 175.800 0.018 0.000 1.120 130 F CA 0.169 58.180 58.000 0.018 0.000 1.232 130 F CB 1.390 40.389 39.000 -0.003 0.000 1.175 130 F HN -0.741 7.723 8.300 0.325 0.031 0.569 131 K N 2.994 123.499 120.400 0.176 0.000 2.276 131 K HA 0.056 4.429 4.320 0.089 0.000 0.283 131 K C 1.270 177.933 176.600 0.106 0.000 1.044 131 K CA -0.180 56.172 56.287 0.109 0.000 0.944 131 K CB 0.390 32.932 32.500 0.071 0.000 1.012 131 K HN 0.197 8.865 8.250 0.169 -0.317 0.472 132 E N 3.700 123.947 120.200 0.079 0.000 2.204 132 E HA -0.323 4.062 4.350 0.058 0.000 0.195 132 E C 0.010 176.625 176.600 0.026 0.000 0.990 132 E CA 2.952 59.385 56.400 0.055 0.000 0.821 132 E CB -0.283 29.448 29.700 0.051 0.000 0.750 132 E HN 0.632 9.036 8.360 0.073 0.000 0.477 133 D N -6.290 114.127 120.400 0.029 0.000 2.368 133 D HA 0.069 4.713 4.640 0.006 0.000 0.218 133 D C -0.041 176.271 176.300 0.020 0.000 1.112 133 D CA -1.086 52.924 54.000 0.017 0.000 0.834 133 D CB -0.797 40.013 40.800 0.017 0.000 0.953 133 D HN -0.237 8.137 8.370 0.037 0.019 0.505 134 G N -0.619 108.202 108.800 0.034 0.000 2.553 134 G HA2 0.039 4.023 3.960 0.039 0.000 0.278 134 G HA3 0.039 4.223 3.960 0.064 -0.186 0.278 134 G C -0.104 174.801 174.900 0.009 0.000 1.349 134 G CA -1.140 43.984 45.100 0.040 0.000 1.037 134 G HN -0.511 7.633 8.290 0.046 0.173 0.508 135 N N -0.856 117.848 118.700 0.007 0.000 2.457 135 N HA -0.154 4.575 4.740 -0.018 0.000 0.180 135 N C 1.713 177.164 175.510 -0.099 0.000 1.050 135 N CA 2.969 56.004 53.050 -0.024 0.000 0.906 135 N CB 0.285 38.778 38.487 0.010 0.000 0.968 135 N HN 0.164 8.561 8.380 0.030 0.000 0.445 136 I N 0.373 120.852 120.570 -0.152 0.000 2.368 136 I HA -0.261 3.710 4.170 -0.332 0.000 0.238 136 I C 1.552 177.502 176.117 -0.277 0.000 1.076 136 I CA 3.445 64.552 61.300 -0.322 0.000 1.397 136 I CB 0.172 37.806 38.000 -0.609 0.000 1.141 136 I HN -0.635 7.485 8.210 -0.094 0.034 0.430 137 L N -1.685 119.411 121.223 -0.211 0.000 2.275 137 L HA -0.178 4.010 4.340 -0.253 0.000 0.215 137 L C 1.603 178.391 176.870 -0.136 0.000 1.119 137 L CA 1.791 56.523 54.840 -0.180 0.000 0.790 137 L CB -0.267 41.742 42.059 -0.082 0.000 0.919 137 L HN -0.056 8.083 8.230 -0.151 0.000 0.443 138 G N -4.536 104.209 108.800 -0.091 0.000 2.985 138 G HA2 0.028 3.949 3.960 -0.066 0.000 0.209 138 G HA3 0.028 4.040 3.960 -0.042 -0.078 0.209 138 G C -0.762 174.094 174.900 -0.073 0.000 1.165 138 G CA -0.469 44.592 45.100 -0.066 0.000 0.776 138 G HN -0.412 7.810 8.290 -0.078 0.022 0.541 139 N N -1.858 116.780 118.700 -0.103 0.000 2.671 139 N HA -0.422 4.252 4.740 -0.111 0.000 0.261 139 N C -0.549 174.934 175.510 -0.045 0.000 1.053 139 N CA 1.098 54.093 53.050 -0.093 0.000 0.732 139 N CB -1.825 36.597 38.487 -0.108 0.000 0.887 139 N HN -0.472 7.658 8.380 -0.128 0.173 0.546 140 K N -5.092 115.288 120.400 -0.033 0.000 2.414 140 K HA 0.145 4.606 4.320 0.003 -0.140 0.204 140 K C -1.104 175.507 176.600 0.019 0.000 1.026 140 K CA -0.671 55.614 56.287 -0.002 0.000 1.108 140 K CB 1.048 33.549 32.500 0.002 0.000 0.855 140 K HN -0.294 7.928 8.250 -0.047 0.000 0.517 141 M N -0.577 119.031 119.600 0.014 0.000 2.216 141 M HA -0.042 4.473 4.480 0.058 0.000 0.356 141 M C -0.125 176.233 176.300 0.096 0.000 1.205 141 M CA 0.638 55.967 55.300 0.047 0.000 1.122 141 M CB 1.211 33.814 32.600 0.005 0.000 1.571 141 M HN -0.515 7.769 8.290 -0.009 0.000 0.464 142 E N 0.900 121.171 120.200 0.118 0.000 2.404 142 E HA -0.152 4.288 4.350 0.150 0.000 0.261 142 E C 0.042 176.779 176.600 0.228 0.000 1.074 142 E CA -0.619 55.874 56.400 0.154 0.000 0.917 142 E CB 0.951 30.728 29.700 0.129 0.000 0.965 142 E HN 0.023 8.449 8.360 0.110 0.000 0.433 143 Y N 4.470 124.838 120.300 0.112 0.000 2.636 143 Y HA -0.212 4.441 4.550 0.172 0.000 0.334 143 Y C -1.953 174.048 175.900 0.168 0.000 1.286 143 Y CA 0.392 58.578 58.100 0.143 0.000 1.688 143 Y CB -1.733 36.791 38.460 0.106 0.000 1.662 143 Y HN 0.366 8.846 8.280 0.333 0.000 0.465 144 N N 2.882 121.613 118.700 0.052 0.000 3.308 144 N HA 0.046 4.782 4.740 -0.008 0.000 0.276 144 N C -2.700 172.955 175.510 0.241 0.000 1.533 144 N CA -0.858 52.238 53.050 0.077 0.000 0.878 144 N CB 1.565 40.113 38.487 0.102 0.000 1.566 144 N HN -0.696 7.728 8.380 0.127 0.032 0.546 145 Y N -2.597 117.748 120.300 0.076 0.000 2.609 145 Y HA 0.130 4.795 4.550 0.191 0.000 0.336 145 Y C -1.803 174.156 175.900 0.097 0.000 1.129 145 Y CA -0.067 58.120 58.100 0.145 0.000 1.040 145 Y CB 3.248 41.824 38.460 0.192 0.000 1.310 145 Y HN 0.127 8.544 8.280 0.228 0.000 0.460 146 N N 1.591 120.274 118.700 -0.029 0.000 2.741 146 N HA 0.289 4.986 4.740 -0.070 0.000 0.310 146 N C -1.169 174.197 175.510 -0.240 0.000 1.295 146 N CA -0.890 52.070 53.050 -0.149 0.000 0.893 146 N CB 2.682 40.984 38.487 -0.308 0.000 1.247 146 N HN 0.196 8.405 8.380 -0.285 0.000 0.596 147 A N -0.931 121.662 122.820 -0.379 0.000 2.327 147 A HA 0.302 4.699 4.320 -0.129 -0.154 0.283 147 A C -1.473 175.709 177.584 -0.671 0.000 1.127 147 A CA -0.283 51.562 52.037 -0.320 0.000 0.810 147 A CB 1.289 20.197 19.000 -0.153 0.000 1.066 147 A HN 0.201 8.157 8.150 -0.324 0.000 0.492 148 H N 0.688 119.753 119.070 -0.009 0.000 2.961 148 H HA 0.253 4.786 4.556 -0.037 0.000 0.371 148 H C -1.704 173.564 175.328 -0.099 0.000 1.190 148 H CA -0.775 55.242 56.048 -0.052 0.000 1.138 148 H CB 4.488 34.210 29.762 -0.068 0.000 1.816 148 H HN 0.289 8.571 8.280 0.003 0.000 0.551 149 N N 1.162 119.859 118.700 -0.005 0.000 2.426 149 N HA 0.458 5.314 4.740 -0.100 -0.176 0.275 149 N C -0.864 174.418 175.510 -0.380 0.000 1.019 149 N CA -0.500 52.418 53.050 -0.220 0.000 0.941 149 N CB 1.084 39.277 38.487 -0.491 0.000 1.123 149 N HN 0.217 8.624 8.380 0.046 0.000 0.486 150 V N 4.509 124.184 119.914 -0.398 0.000 2.328 150 V HA 0.042 4.026 4.120 -0.227 0.000 0.278 150 V C -1.478 174.454 176.094 -0.270 0.000 1.021 150 V CA -0.549 61.545 62.300 -0.344 0.000 0.838 150 V CB 0.913 32.465 31.823 -0.453 0.000 0.999 150 V HN 0.416 8.435 8.190 -0.284 0.000 0.447 151 Y N 7.765 128.132 120.300 0.113 0.000 2.313 151 Y HA 0.228 4.947 4.550 0.061 -0.132 0.332 151 Y C -0.538 175.371 175.900 0.015 0.000 1.071 151 Y CA -0.435 57.700 58.100 0.058 0.000 1.169 151 Y CB 1.514 39.999 38.460 0.040 0.000 1.192 151 Y HN 0.137 8.592 8.280 0.291 0.000 0.487 152 I N 2.445 123.026 120.570 0.018 0.000 2.509 152 I HA 0.567 4.882 4.170 0.001 -0.144 0.293 152 I C -1.430 174.657 176.117 -0.050 0.000 1.020 152 I CA -1.331 59.922 61.300 -0.080 0.000 1.088 152 I CB 3.074 40.892 38.000 -0.302 0.000 1.267 152 I HN 0.487 8.673 8.210 -0.040 0.000 0.430 153 M N 2.874 122.461 119.600 -0.021 0.000 2.569 153 M HA 0.666 5.161 4.480 0.025 0.000 0.279 153 M C -1.828 174.449 176.300 -0.039 0.000 1.253 153 M CA -0.982 54.318 55.300 0.000 0.000 0.867 153 M CB 4.247 36.859 32.600 0.019 0.000 1.727 153 M HN 0.537 8.809 8.290 -0.029 0.000 0.467 154 T N 2.765 117.307 114.554 -0.020 0.000 2.901 154 T HA -0.054 4.237 4.350 -0.098 0.000 0.301 154 T C -0.587 174.084 174.700 -0.049 0.000 1.012 154 T CA 1.765 63.836 62.100 -0.048 0.000 1.135 154 T CB 0.665 69.531 68.868 -0.004 0.000 0.936 154 T HN 0.379 8.623 8.240 0.008 0.000 0.539 155 D N 7.437 127.789 120.400 -0.080 0.000 2.479 155 D HA 0.246 4.868 4.640 -0.031 0.000 0.247 155 D C -0.382 175.898 176.300 -0.034 0.000 1.119 155 D CA -2.091 51.878 54.000 -0.052 0.000 0.922 155 D CB 0.447 41.208 40.800 -0.064 0.000 1.014 155 D HN 0.162 8.348 8.370 -0.125 0.109 0.510 156 K N 7.249 127.642 120.400 -0.013 0.000 2.063 156 K HA -0.371 3.952 4.320 0.004 0.000 0.208 156 K C 1.680 178.283 176.600 0.006 0.000 1.048 156 K CA 2.584 58.872 56.287 0.001 0.000 0.928 156 K CB -0.223 32.282 32.500 0.008 0.000 0.713 156 K HN 0.469 8.714 8.250 -0.009 0.000 0.442 157 A N -1.244 121.578 122.820 0.004 0.000 2.019 157 A HA -0.084 4.243 4.320 0.011 0.000 0.219 157 A C 1.528 179.120 177.584 0.012 0.000 1.164 157 A CA 2.565 54.607 52.037 0.009 0.000 0.644 157 A CB -0.598 18.406 19.000 0.007 0.000 0.805 157 A HN 0.082 8.233 8.150 0.001 0.000 0.449 158 K N -4.972 115.431 120.400 0.006 0.000 2.358 158 K HA 0.075 4.408 4.320 0.022 0.000 0.197 158 K C -0.602 176.015 176.600 0.027 0.000 1.025 158 K CA -1.061 55.234 56.287 0.013 0.000 1.104 158 K CB 0.273 32.774 32.500 0.001 0.000 0.855 158 K HN -0.590 7.632 8.250 -0.004 0.025 0.531 159 N N -0.845 117.871 118.700 0.027 0.000 2.735 159 N HA -0.340 4.432 4.740 0.054 0.000 0.248 159 N C -1.139 174.423 175.510 0.086 0.000 1.083 159 N CA 0.995 54.081 53.050 0.060 0.000 0.703 159 N CB -1.060 37.476 38.487 0.081 0.000 1.005 159 N HN -0.393 7.832 8.380 0.017 0.165 0.550 160 G N -5.416 103.353 108.800 -0.051 0.000 2.871 160 G HA2 0.660 4.389 3.960 -0.385 0.000 0.282 160 G HA3 0.660 4.623 3.960 -0.288 -0.176 0.282 160 G C -2.929 171.675 174.900 -0.493 0.000 1.212 160 G CA -0.083 44.823 45.100 -0.325 0.000 0.812 160 G HN -0.659 7.590 8.290 -0.068 0.000 0.547 161 I N -6.330 113.848 120.570 -0.653 0.000 2.969 161 I HA 0.861 5.025 4.170 -0.322 -0.187 0.307 161 I C -2.230 173.737 176.117 -0.250 0.000 1.149 161 I CA -2.073 58.949 61.300 -0.463 0.000 1.008 161 I CB 4.375 41.987 38.000 -0.645 0.000 1.232 161 I HN -0.117 7.666 8.210 -0.711 0.000 0.435 162 K N 1.498 121.823 120.400 -0.126 0.000 2.259 162 K HA 0.761 5.233 4.320 -0.015 -0.161 0.252 162 K C -1.361 175.251 176.600 0.019 0.000 0.936 162 K CA -1.524 54.748 56.287 -0.025 0.000 0.810 162 K CB 3.557 36.063 32.500 0.011 0.000 1.143 162 K HN 0.148 8.329 8.250 -0.115 0.000 0.427 163 V N 1.997 121.962 119.914 0.084 0.000 2.760 163 V HA 0.828 5.255 4.120 0.148 -0.218 0.309 163 V C -1.958 174.232 176.094 0.161 0.000 1.077 163 V CA -1.921 60.474 62.300 0.159 0.000 0.910 163 V CB 3.854 35.815 31.823 0.231 0.000 1.008 163 V HN 0.475 8.721 8.190 0.094 0.000 0.424 164 N N 4.070 122.893 118.700 0.205 0.000 2.235 164 N HA 0.911 5.718 4.740 -0.202 -0.188 0.293 164 N C -1.295 174.364 175.510 0.249 0.000 1.083 164 N CA -0.541 52.522 53.050 0.022 0.000 0.801 164 N CB 4.152 42.621 38.487 -0.031 0.000 1.559 164 N HN 0.002 8.549 8.380 0.278 0.000 0.472 165 F N -2.319 117.583 119.950 -0.079 0.000 2.770 165 F HA 0.408 4.980 4.527 0.074 0.000 0.313 165 F C -2.817 172.915 175.800 -0.113 0.000 1.154 165 F CA -0.813 57.168 58.000 -0.033 0.000 0.923 165 F CB 2.240 41.199 39.000 -0.068 0.000 1.301 165 F HN 0.135 8.109 8.300 -0.544 0.000 0.449 166 K N 0.458 120.911 120.400 0.090 0.000 2.450 166 K HA 0.443 4.861 4.320 -0.094 -0.155 0.257 166 K C -1.245 175.322 176.600 -0.055 0.000 0.953 166 K CA -1.314 54.957 56.287 -0.027 0.000 0.844 166 K CB 2.200 34.697 32.500 -0.004 0.000 1.103 166 K HN 0.206 8.578 8.250 0.203 0.000 0.429 167 I N 4.469 124.901 120.570 -0.231 0.000 2.519 167 I HA -0.089 3.447 4.170 -1.056 0.000 0.287 167 I C -0.317 175.598 176.117 -0.338 0.000 1.047 167 I CA -1.966 58.981 61.300 -0.589 0.000 1.381 167 I CB 0.683 38.288 38.000 -0.658 0.000 1.417 167 I HN 0.362 8.467 8.210 -0.175 0.000 0.540 168 R N 5.648 126.095 120.500 -0.089 0.000 2.265 168 R HA 0.204 4.510 4.340 -0.057 0.000 0.328 168 R C -1.052 175.146 176.300 -0.169 0.000 0.969 168 R CA -1.142 54.929 56.100 -0.049 0.000 0.832 168 R CB 1.196 31.532 30.300 0.060 0.000 1.139 168 R HN 0.045 8.539 8.270 0.373 0.000 0.457 169 H N 5.571 124.655 119.070 0.024 0.000 2.519 169 H HA 0.266 4.794 4.556 -0.047 0.000 0.316 169 H C -0.827 174.524 175.328 0.037 0.000 1.065 169 H CA -1.397 54.662 56.048 0.018 0.000 1.264 169 H CB 2.077 31.900 29.762 0.101 0.000 1.413 169 H HN 0.481 8.796 8.280 0.059 0.000 0.465 170 N N 5.558 124.345 118.700 0.145 0.000 2.497 170 N HA 0.026 4.818 4.740 0.088 0.000 0.268 170 N C -0.967 174.610 175.510 0.113 0.000 1.171 170 N CA 0.810 53.923 53.050 0.104 0.000 0.948 170 N CB 0.577 39.111 38.487 0.078 0.000 1.069 170 N HN 0.546 9.002 8.380 0.127 0.000 0.460 171 I N 2.039 122.664 120.570 0.091 0.000 2.607 171 I HA 0.297 4.620 4.170 0.078 -0.106 0.305 171 I C 1.296 177.450 176.117 0.061 0.000 0.995 171 I CA -3.385 57.961 61.300 0.076 0.000 1.148 171 I CB 1.007 39.050 38.000 0.072 0.000 1.323 171 I HN 0.093 8.351 8.210 0.081 0.000 0.461 172 E N 5.266 125.498 120.200 0.053 0.000 2.265 172 E HA -0.281 4.100 4.350 0.052 0.000 0.196 172 E C -0.015 176.608 176.600 0.038 0.000 0.996 172 E CA 2.719 59.147 56.400 0.046 0.000 0.832 172 E CB 0.181 29.905 29.700 0.039 0.000 0.756 172 E HN 0.152 8.542 8.360 0.050 0.000 0.491 173 D N -4.523 115.899 120.400 0.036 0.000 2.328 173 D HA -0.046 4.611 4.640 0.028 0.000 0.226 173 D C 0.893 177.212 176.300 0.031 0.000 1.066 173 D CA -0.643 53.375 54.000 0.030 0.000 0.861 173 D CB -1.012 39.804 40.800 0.028 0.000 0.912 173 D HN -0.453 7.907 8.370 0.039 0.033 0.521 174 G N -0.753 108.069 108.800 0.036 0.000 2.195 174 G HA2 -0.380 3.600 3.960 0.034 0.000 0.246 174 G HA3 -0.380 3.597 3.960 0.028 0.000 0.246 174 G C 0.078 174.999 174.900 0.035 0.000 0.984 174 G CA 0.018 45.138 45.100 0.033 0.000 0.633 174 G HN -0.046 8.200 8.290 0.040 0.068 0.525 175 S N 2.183 117.907 115.700 0.040 0.000 2.634 175 S HA 0.161 4.653 4.470 0.037 0.000 0.261 175 S C -0.766 173.866 174.600 0.054 0.000 1.271 175 S CA 0.086 58.312 58.200 0.043 0.000 0.985 175 S CB 1.626 64.852 63.200 0.044 0.000 0.968 175 S HN -0.219 8.375 8.310 0.040 -0.260 0.568 176 V N -0.229 119.719 119.914 0.057 0.000 2.709 176 V HA 0.373 4.703 4.120 0.083 -0.160 0.308 176 V C -1.056 175.091 176.094 0.089 0.000 1.062 176 V CA -1.048 61.294 62.300 0.071 0.000 0.901 176 V CB 3.092 34.944 31.823 0.049 0.000 1.003 176 V HN -0.117 8.104 8.190 0.052 0.000 0.425 177 Q N 6.603 126.483 119.800 0.134 0.000 2.322 177 Q HA 0.343 4.762 4.340 0.131 0.000 0.265 177 Q C -1.103 174.997 176.000 0.167 0.000 0.985 177 Q CA -1.607 54.296 55.803 0.165 0.000 0.849 177 Q CB 3.600 32.475 28.738 0.228 0.000 1.274 177 Q HN 0.330 8.696 8.270 0.160 0.000 0.449 178 L N 6.234 127.524 121.223 0.111 0.000 2.395 178 L HA 0.688 5.239 4.340 0.011 -0.204 0.269 178 L C -1.437 175.457 176.870 0.040 0.000 1.133 178 L CA -0.933 53.937 54.840 0.049 0.000 0.812 178 L CB 1.558 43.633 42.059 0.028 0.000 1.125 178 L HN 0.096 8.676 8.230 0.102 -0.288 0.452 179 A N 0.266 123.041 122.820 -0.076 0.000 2.340 179 A HA 0.522 4.817 4.320 -0.352 -0.186 0.297 179 A C -2.224 175.282 177.584 -0.130 0.000 1.195 179 A CA -1.810 50.064 52.037 -0.271 0.000 0.769 179 A CB 2.802 21.531 19.000 -0.451 0.000 1.163 179 A HN 0.495 8.582 8.150 -0.104 0.000 0.472 180 D N 6.422 126.748 120.400 -0.123 0.000 2.339 180 D HA 0.205 4.770 4.640 -0.127 0.000 0.241 180 D C -1.134 175.033 176.300 -0.222 0.000 1.183 180 D CA -0.693 53.257 54.000 -0.083 0.000 0.859 180 D CB 1.064 41.930 40.800 0.109 0.000 1.067 180 D HN -0.021 8.284 8.370 -0.108 0.000 0.484 181 H N 7.631 126.296 119.070 -0.675 0.000 2.517 181 H HA 0.352 4.746 4.556 -0.478 -0.125 0.317 181 H C -0.433 174.361 175.328 -0.890 0.000 1.080 181 H CA -0.374 55.202 56.048 -0.788 0.000 1.301 181 H CB 1.343 30.211 29.762 -1.489 0.000 1.425 181 H HN 0.606 8.636 8.280 -0.417 0.000 0.471 182 Y N 3.106 123.326 120.300 -0.134 0.000 2.350 182 Y HA 0.399 4.931 4.550 -0.031 0.000 0.338 182 Y C -1.737 174.154 175.900 -0.016 0.000 0.961 182 Y CA -1.220 56.857 58.100 -0.039 0.000 1.100 182 Y CB 2.791 41.272 38.460 0.036 0.000 1.179 182 Y HN 0.511 8.794 8.280 0.005 0.000 0.454 183 Q N 2.422 122.306 119.800 0.141 0.000 2.379 183 Q HA 0.879 5.503 4.340 0.133 -0.204 0.278 183 Q C -2.345 173.722 176.000 0.112 0.000 1.068 183 Q CA -1.844 54.041 55.803 0.136 0.000 0.816 183 Q CB 4.951 33.802 28.738 0.187 0.000 1.387 183 Q HN 0.363 8.719 8.270 0.144 0.000 0.413 184 Q N 4.602 124.458 119.800 0.093 0.000 2.331 184 Q HA 0.705 5.216 4.340 0.002 -0.170 0.272 184 Q C -2.179 173.841 176.000 0.033 0.000 1.062 184 Q CA -0.974 54.851 55.803 0.037 0.000 0.806 184 Q CB 4.614 33.376 28.738 0.039 0.000 1.312 184 Q HN 0.502 8.837 8.270 0.109 0.000 0.431 185 N N 6.630 125.284 118.700 -0.077 0.000 2.314 185 N HA 1.005 6.052 4.740 0.105 -0.244 0.294 185 N C -0.865 174.609 175.510 -0.059 0.000 1.029 185 N CA -0.655 52.364 53.050 -0.050 0.000 0.845 185 N CB 3.981 42.327 38.487 -0.235 0.000 1.321 185 N HN 0.385 8.660 8.380 -0.175 0.000 0.481 186 T N 4.340 119.001 114.554 0.180 0.000 2.881 186 T HA 0.548 5.002 4.350 0.173 0.000 0.290 186 T C -2.665 172.249 174.700 0.357 0.000 1.000 186 T CA -2.460 59.770 62.100 0.216 0.000 0.978 186 T CB 2.203 71.154 68.868 0.138 0.000 0.997 186 T HN 0.236 8.632 8.240 0.260 0.000 0.443 187 P HA -0.014 4.723 4.420 0.316 -0.128 0.271 187 P C -0.907 176.504 177.300 0.184 0.000 1.218 187 P CA -0.116 63.148 63.100 0.273 0.000 0.780 187 P CB 0.606 32.411 31.700 0.175 0.000 0.901 188 I N 0.534 121.194 120.570 0.150 0.000 2.400 188 I HA -0.105 4.125 4.170 0.101 0.000 0.248 188 I C 0.862 177.022 176.117 0.072 0.000 1.109 188 I CA 1.054 62.414 61.300 0.101 0.000 1.425 188 I CB 0.313 38.360 38.000 0.079 0.000 1.094 188 I HN 0.357 8.560 8.210 0.157 0.101 0.425 189 G N -1.892 106.946 108.800 0.063 0.000 2.588 189 G HA2 -0.082 3.901 3.960 0.038 0.000 0.281 189 G HA3 -0.082 4.098 3.960 0.033 -0.200 0.281 189 G C -0.885 174.038 174.900 0.039 0.000 1.236 189 G CA -0.148 44.977 45.100 0.042 0.000 0.969 189 G HN -0.503 7.828 8.290 0.067 0.000 0.504 190 D N -1.275 119.141 120.400 0.027 0.000 2.389 190 D HA 0.100 4.759 4.640 0.032 0.000 0.206 190 D C 1.061 177.371 176.300 0.017 0.000 1.055 190 D CA 0.245 54.260 54.000 0.025 0.000 0.856 190 D CB 0.688 41.500 40.800 0.020 0.000 0.957 190 D HN 0.146 8.529 8.370 0.021 0.000 0.509 191 G N 1.189 109.994 108.800 0.009 0.000 2.690 191 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.239 191 G HA3 -0.074 3.882 3.960 -0.008 0.000 0.239 191 G C -1.889 173.010 174.900 -0.002 0.000 1.233 191 G CA -1.184 43.915 45.100 -0.001 0.000 0.847 191 G HN -0.418 7.877 8.290 0.008 0.000 0.588 192 P HA 0.030 4.454 4.420 0.007 0.000 0.268 192 P C -0.926 176.359 177.300 -0.024 0.000 1.205 192 P CA 0.042 63.138 63.100 -0.006 0.000 0.771 192 P CB 0.764 32.458 31.700 -0.010 0.000 0.858 193 V N -5.392 114.515 119.914 -0.012 0.000 3.046 193 V HA 0.330 4.387 4.120 -0.105 0.000 0.316 193 V C -1.028 175.063 176.094 -0.005 0.000 1.104 193 V CA -3.388 58.879 62.300 -0.054 0.000 1.006 193 V CB 2.728 34.505 31.823 -0.076 0.000 1.058 193 V HN -0.377 7.822 8.190 0.016 0.000 0.440 194 L N 0.713 121.916 121.223 -0.033 0.000 2.319 194 L HA 0.138 4.480 4.340 0.003 0.000 0.280 194 L C -0.796 176.145 176.870 0.118 0.000 1.099 194 L CA -0.501 54.344 54.840 0.007 0.000 0.828 194 L CB 0.208 42.229 42.059 -0.063 0.000 1.150 194 L HN -0.145 8.022 8.230 -0.105 0.000 0.442 195 L N 4.728 126.013 121.223 0.104 0.000 2.262 195 L HA 0.340 4.757 4.340 0.128 0.000 0.288 195 L C -2.066 174.880 176.870 0.127 0.000 1.035 195 L CA -2.700 52.207 54.840 0.111 0.000 0.820 195 L CB -0.015 42.090 42.059 0.075 0.000 1.204 195 L HN 0.251 8.526 8.230 0.075 0.000 0.424 196 P HA 0.127 4.783 4.420 0.393 0.000 0.276 196 P C -0.893 176.500 177.300 0.156 0.000 1.244 196 P CA -1.292 61.955 63.100 0.246 0.000 0.801 196 P CB 1.113 33.001 31.700 0.313 0.000 1.006 197 D N 1.952 122.371 120.400 0.032 0.000 2.361 197 D HA -0.182 4.472 4.640 0.023 0.000 0.239 197 D C -0.819 175.508 176.300 0.045 0.000 1.200 197 D CA 0.132 54.097 54.000 -0.059 0.000 0.915 197 D CB 0.556 41.223 40.800 -0.222 0.000 1.170 197 D HN -0.283 8.101 8.370 0.023 0.000 0.444 198 N N -0.621 118.119 118.700 0.066 0.000 2.412 198 N HA -0.107 4.922 4.740 0.111 -0.223 0.258 198 N C -0.271 175.355 175.510 0.194 0.000 1.236 198 N CA 1.237 54.356 53.050 0.116 0.000 0.882 198 N CB -0.077 38.463 38.487 0.089 0.000 1.066 198 N HN 0.091 8.498 8.380 0.045 0.000 0.465 199 H N 0.663 119.782 119.070 0.082 0.000 2.950 199 H HA 0.289 4.941 4.556 0.161 0.000 0.272 199 H C -2.888 172.567 175.328 0.212 0.000 1.495 199 H CA -0.719 55.393 56.048 0.107 0.000 1.183 199 H CB 1.971 31.711 29.762 -0.036 0.000 1.867 199 H HN -0.085 8.195 8.280 -0.000 0.000 0.597 200 Y N -5.784 114.464 120.300 -0.086 0.000 2.615 200 Y HA 0.866 5.342 4.550 -0.386 -0.157 0.341 200 Y C -2.761 173.019 175.900 -0.201 0.000 1.089 200 Y CA -2.482 55.443 58.100 -0.293 0.000 1.049 200 Y CB 3.070 41.223 38.460 -0.512 0.000 1.296 200 Y HN -0.155 8.115 8.280 -0.016 0.000 0.470 201 L N -0.253 120.868 121.223 -0.170 0.000 2.282 201 L HA 0.291 4.572 4.340 -0.298 -0.119 0.288 201 L C -0.261 176.550 176.870 -0.099 0.000 1.033 201 L CA -1.130 53.586 54.840 -0.207 0.000 0.807 201 L CB 1.451 43.411 42.059 -0.165 0.000 1.209 201 L HN 0.392 8.433 8.230 -0.146 0.101 0.423 202 S N 4.113 119.741 115.700 -0.119 0.000 2.448 202 S HA 0.233 4.759 4.470 0.093 0.000 0.279 202 S C -0.328 174.266 174.600 -0.009 0.000 1.195 202 S CA -0.437 57.771 58.200 0.014 0.000 1.051 202 S CB 0.291 63.505 63.200 0.023 0.000 0.948 202 S HN 0.473 8.643 8.310 -0.232 0.000 0.493 203 T N 5.707 120.266 114.554 0.009 0.000 2.841 203 T HA 0.774 5.310 4.350 0.046 -0.158 0.283 203 T C -1.184 173.576 174.700 0.100 0.000 1.000 203 T CA -2.139 59.986 62.100 0.041 0.000 0.977 203 T CB 2.799 71.669 68.868 0.004 0.000 0.979 203 T HN 0.568 8.816 8.240 0.013 0.000 0.446 204 Q N 4.710 124.604 119.800 0.155 0.000 2.389 204 Q HA 0.446 4.879 4.340 0.155 0.000 0.277 204 Q C -1.985 174.175 176.000 0.268 0.000 1.082 204 Q CA -0.691 55.221 55.803 0.182 0.000 0.810 204 Q CB 5.090 33.899 28.738 0.118 0.000 1.374 204 Q HN 0.372 8.747 8.270 0.175 0.000 0.422 205 S N 1.162 117.016 115.700 0.257 0.000 2.618 205 S HA 0.994 5.686 4.470 0.091 -0.167 0.277 205 S C -1.689 173.020 174.600 0.181 0.000 1.138 205 S CA -1.175 57.124 58.200 0.164 0.000 0.844 205 S CB 3.735 67.015 63.200 0.133 0.000 1.127 205 S HN 0.191 8.654 8.310 0.255 0.000 0.474 206 A N 0.417 123.295 122.820 0.097 0.000 2.488 206 A HA 0.495 4.907 4.320 0.154 0.000 0.298 206 A C -2.550 175.118 177.584 0.141 0.000 1.044 206 A CA -0.710 51.416 52.037 0.149 0.000 0.693 206 A CB 3.024 22.121 19.000 0.160 0.000 1.272 206 A HN 0.581 8.702 8.150 -0.049 0.000 0.402 207 L N 1.095 122.360 121.223 0.070 0.000 2.317 207 L HA 0.913 5.442 4.340 0.064 -0.151 0.281 207 L C 0.097 177.000 176.870 0.054 0.000 1.024 207 L CA -1.284 53.523 54.840 -0.056 0.000 0.810 207 L CB 1.392 43.113 42.059 -0.563 0.000 1.240 207 L HN 0.348 8.603 8.230 0.041 0.000 0.427 208 S N 1.739 117.576 115.700 0.228 0.000 2.794 208 S HA 0.325 5.023 4.470 0.380 0.000 0.299 208 S C -1.762 173.002 174.600 0.273 0.000 1.179 208 S CA -0.977 57.421 58.200 0.330 0.000 0.838 208 S CB 2.437 65.841 63.200 0.339 0.000 1.206 208 S HN 0.800 9.225 8.310 0.192 0.000 0.523 209 K N -0.854 119.668 120.400 0.203 0.000 2.443 209 K HA 0.302 4.673 4.320 0.085 0.000 0.251 209 K C -1.592 175.166 176.600 0.264 0.000 0.972 209 K CA -1.832 54.548 56.287 0.155 0.000 0.833 209 K CB 2.861 35.373 32.500 0.020 0.000 1.317 209 K HN 0.072 8.447 8.250 0.208 0.000 0.441 210 D N 2.147 122.806 120.400 0.431 0.000 2.329 210 D HA 0.469 5.184 4.640 0.125 0.000 0.232 210 D C -0.473 175.893 176.300 0.110 0.000 1.088 210 D CA -3.267 50.827 54.000 0.156 0.000 0.835 210 D CB 1.482 42.280 40.800 -0.003 0.000 1.078 210 D HN 0.055 9.001 8.370 0.960 0.000 0.495 211 P HA -0.003 4.461 4.420 0.074 0.000 0.225 211 P C -0.578 176.737 177.300 0.025 0.000 1.148 211 P CA 0.958 64.092 63.100 0.057 0.000 0.779 211 P CB 0.392 32.117 31.700 0.041 0.000 0.780 212 N N -4.567 114.132 118.700 -0.002 0.000 2.336 212 N HA 0.027 4.760 4.740 -0.012 0.000 0.189 212 N C -0.981 174.492 175.510 -0.062 0.000 1.113 212 N CA 0.039 53.074 53.050 -0.024 0.000 0.858 212 N CB 0.580 39.053 38.487 -0.024 0.000 0.970 212 N HN -0.329 8.314 8.380 -0.004 -0.265 0.471 213 E N 1.304 121.433 120.200 -0.118 0.000 2.146 213 E HA 0.058 4.302 4.350 -0.177 0.000 0.282 213 E C -0.312 176.220 176.600 -0.114 0.000 0.989 213 E CA -0.581 55.682 56.400 -0.230 0.000 0.799 213 E CB 0.309 29.620 29.700 -0.648 0.000 1.088 213 E HN -0.669 7.471 8.360 -0.106 0.156 0.397 214 K N 4.844 125.212 120.400 -0.053 0.000 2.356 214 K HA 0.080 4.421 4.320 0.035 0.000 0.195 214 K C 1.096 177.728 176.600 0.054 0.000 1.037 214 K CA -0.599 55.696 56.287 0.014 0.000 1.014 214 K CB 0.001 32.505 32.500 0.008 0.000 0.815 214 K HN 0.288 8.500 8.250 -0.062 0.000 0.507 215 R N -0.157 120.369 120.500 0.043 0.000 2.679 215 R HA -0.034 4.364 4.340 0.097 0.000 0.269 215 R C -0.980 175.461 176.300 0.236 0.000 1.076 215 R CA -0.210 55.953 56.100 0.105 0.000 1.160 215 R CB 0.597 30.944 30.300 0.078 0.000 1.054 215 R HN -0.454 8.138 8.270 -0.009 -0.328 0.507 216 D N 0.648 121.197 120.400 0.248 0.000 2.371 216 D HA -0.067 4.752 4.640 0.300 0.000 0.256 216 D C -0.944 175.647 176.300 0.485 0.000 1.193 216 D CA 0.709 54.914 54.000 0.342 0.000 0.881 216 D CB 0.511 41.486 40.800 0.293 0.000 1.143 216 D HN 0.203 8.693 8.370 0.200 0.000 0.473 217 H N 0.117 119.268 119.070 0.135 0.000 2.960 217 H HA 0.543 5.160 4.556 -0.086 -0.112 0.323 217 H C -3.180 171.712 175.328 -0.726 0.000 1.326 217 H CA -1.736 54.208 56.048 -0.174 0.000 1.124 217 H CB 2.700 32.411 29.762 -0.085 0.000 1.853 217 H HN -0.209 8.071 8.280 -0.002 0.000 0.536 218 M N -0.299 118.808 119.600 -0.821 0.000 2.271 218 M HA 0.434 4.558 4.480 -0.594 0.000 0.285 218 M C -2.364 173.856 176.300 -0.133 0.000 1.059 218 M CA -0.896 54.010 55.300 -0.657 0.000 0.940 218 M CB 3.568 35.593 32.600 -0.957 0.000 1.636 218 M HN -0.003 8.005 8.290 -0.469 0.000 0.460 219 I N 6.283 126.836 120.570 -0.028 0.000 2.331 219 I HA 0.420 4.640 4.170 -0.136 -0.131 0.292 219 I C -1.795 174.255 176.117 -0.112 0.000 0.998 219 I CA -2.276 58.975 61.300 -0.080 0.000 1.267 219 I CB -0.145 37.841 38.000 -0.022 0.000 1.386 219 I HN 0.517 8.721 8.210 -0.009 0.000 0.476 220 Y N 9.218 129.262 120.300 -0.426 0.000 2.391 220 Y HA 0.460 5.052 4.550 -0.158 -0.137 0.341 220 Y C -2.574 172.981 175.900 -0.576 0.000 0.965 220 Y CA -2.392 55.533 58.100 -0.290 0.000 1.067 220 Y CB 3.960 42.433 38.460 0.022 0.000 1.199 220 Y HN 0.676 8.759 8.280 -0.329 0.000 0.450 221 F N 5.973 125.480 119.950 -0.738 0.000 2.520 221 F HA 0.724 5.062 4.527 -0.603 -0.173 0.322 221 F C -1.705 173.528 175.800 -0.945 0.000 1.103 221 F CA -1.823 55.778 58.000 -0.666 0.000 0.926 221 F CB 4.143 43.000 39.000 -0.238 0.000 1.154 221 F HN 0.345 8.304 8.300 -0.567 0.000 0.453 222 E N 1.517 121.227 120.200 -0.816 0.000 2.314 222 E HA 0.799 5.139 4.350 -0.306 -0.174 0.272 222 E C -1.870 174.228 176.600 -0.836 0.000 0.884 222 E CA -1.949 54.107 56.400 -0.573 0.000 0.753 222 E CB 4.736 34.275 29.700 -0.269 0.000 1.213 222 E HN 0.191 8.064 8.360 -0.811 0.000 0.432 223 F N 2.336 122.272 119.950 -0.024 0.000 2.539 223 F HA 0.941 5.697 4.527 0.019 -0.218 0.318 223 F C -1.423 174.377 175.800 0.000 0.000 1.135 223 F CA -1.834 56.168 58.000 0.002 0.000 0.915 223 F CB 3.675 42.672 39.000 -0.005 0.000 1.176 223 F HN 0.641 9.077 8.300 0.226 0.000 0.440 224 V N 3.056 123.037 119.914 0.111 0.000 2.777 224 V HA 1.045 5.424 4.120 0.035 -0.238 0.306 224 V C -2.092 173.998 176.094 -0.007 0.000 1.112 224 V CA -2.120 60.201 62.300 0.034 0.000 0.917 224 V CB 3.216 35.035 31.823 -0.006 0.000 1.018 224 V HN 0.720 8.973 8.190 0.105 0.000 0.426 225 T N 9.668 124.178 114.554 -0.072 0.000 2.971 225 T HA 0.510 4.945 4.350 -0.151 -0.175 0.304 225 T C -1.716 172.809 174.700 -0.291 0.000 1.038 225 T CA -0.953 61.059 62.100 -0.148 0.000 1.007 225 T CB 3.447 72.263 68.868 -0.086 0.000 1.055 225 T HN 0.045 8.239 8.240 -0.077 0.000 0.451 226 A N 5.914 128.445 122.820 -0.482 0.000 2.351 226 A HA 0.534 4.717 4.320 -0.505 -0.166 0.257 226 A C -1.535 175.757 177.584 -0.487 0.000 1.087 226 A CA -0.930 50.747 52.037 -0.600 0.000 0.798 226 A CB 0.999 19.273 19.000 -1.211 0.000 1.033 226 A HN 0.503 8.324 8.150 -0.550 0.000 0.488 227 A N 2.170 124.647 122.820 -0.571 0.000 2.549 227 A HA 0.328 4.465 4.320 -0.306 0.000 0.297 227 A C -2.314 175.055 177.584 -0.359 0.000 1.061 227 A CA -0.958 50.770 52.037 -0.516 0.000 0.690 227 A CB 3.426 21.994 19.000 -0.720 0.000 1.287 227 A HN 0.335 8.111 8.150 -0.624 0.000 0.402 228 A N 0.832 123.609 122.820 -0.072 0.000 2.351 228 A HA 0.093 4.458 4.320 0.075 0.000 0.257 228 A C -1.150 176.567 177.584 0.222 0.000 1.087 228 A CA -0.167 51.917 52.037 0.078 0.000 0.798 228 A CB 0.467 19.536 19.000 0.116 0.000 1.033 228 A HN 0.275 8.411 8.150 -0.023 0.000 0.488 229 I N 0.000 120.723 120.570 0.255 0.000 2.984 229 I HA 0.000 4.424 4.170 0.423 0.000 0.288 229 I CA 0.000 61.478 61.300 0.297 0.000 1.566 229 I CB 0.000 38.150 38.000 0.249 0.000 1.214 229 I HN 0.000 8.333 8.210 0.205 0.000 0.494