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 1ure_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 A HA 0.000 4.061 4.320 -0.432 0.000 0.244 1 A C 0.000 177.473 177.584 -0.185 0.000 1.274 1 A CA 0.000 51.818 52.037 -0.366 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 2 F N -3.131 117.010 119.950 0.319 0.000 2.559 2 F HA -0.477 4.409 4.527 0.598 0.000 0.681 2 F C -0.310 175.810 175.800 0.532 0.000 0.488 2 F CA -0.121 58.147 58.000 0.446 0.000 0.759 2 F CB -2.079 37.111 39.000 0.316 0.000 1.634 2 F HN -0.062 8.491 8.300 0.421 0.000 0.264 3 D N 3.152 123.859 120.400 0.513 0.000 2.999 3 D HA -0.313 4.531 4.640 0.340 0.000 0.276 3 D C -0.017 176.416 176.300 0.223 0.000 1.481 3 D CA 2.070 56.260 54.000 0.316 0.000 1.095 3 D CB -0.864 40.030 40.800 0.156 0.000 1.165 3 D HN -0.248 8.281 8.370 0.426 0.097 0.599 4 G N 0.831 109.777 108.800 0.243 0.000 2.324 4 G HA2 -0.107 3.840 3.960 -0.022 0.000 0.293 4 G HA3 -0.107 3.768 3.960 -0.140 0.000 0.293 4 G C -2.744 172.089 174.900 -0.112 0.000 1.297 4 G CA -0.504 44.590 45.100 -0.011 0.000 0.853 4 G HN -0.890 7.628 8.290 0.381 0.000 0.535 5 T N -0.888 113.464 114.554 -0.337 0.000 2.918 5 T HA 0.785 5.318 4.350 -0.055 -0.216 0.283 5 T C -0.672 173.603 174.700 -0.709 0.000 1.001 5 T CA -1.454 60.473 62.100 -0.288 0.000 1.041 5 T CB 1.891 70.688 68.868 -0.118 0.000 1.028 5 T HN -0.044 8.003 8.240 -0.321 0.000 0.511 6 W N 2.075 123.355 121.300 -0.032 0.000 3.127 6 W HA 0.201 4.928 4.660 0.012 -0.059 0.330 6 W C -2.183 174.198 176.519 -0.229 0.000 1.187 6 W CA -0.927 56.369 57.345 -0.081 0.000 1.198 6 W CB 3.858 33.292 29.460 -0.044 0.000 1.408 6 W HN 0.688 8.839 8.180 0.104 0.092 0.529 7 K N 3.575 123.967 120.400 -0.014 0.000 2.790 7 K HA 0.161 4.540 4.320 -0.174 -0.163 0.253 7 K C -0.766 175.804 176.600 -0.051 0.000 1.082 7 K CA -0.520 55.710 56.287 -0.095 0.000 1.067 7 K CB 1.968 34.448 32.500 -0.033 0.000 1.284 7 K HN 0.155 8.483 8.250 0.130 0.000 0.529 8 V N 7.814 127.625 119.914 -0.173 0.000 2.790 8 V HA -0.303 4.224 4.120 0.347 -0.198 0.304 8 V C -1.529 174.633 176.094 0.114 0.000 1.142 8 V CA 1.452 63.814 62.300 0.104 0.000 1.282 8 V CB 0.390 32.316 31.823 0.172 0.000 0.877 8 V HN -0.170 7.745 8.190 -0.459 0.000 0.504 9 D N 8.262 128.759 120.400 0.163 0.000 3.194 9 D HA 0.213 4.912 4.640 0.097 0.000 0.290 9 D C -0.975 175.393 176.300 0.113 0.000 1.280 9 D CA 0.854 54.926 54.000 0.119 0.000 1.058 9 D CB 2.623 43.492 40.800 0.115 0.000 1.241 9 D HN 0.282 8.790 8.370 0.230 0.000 0.421 10 R N -0.439 120.134 120.500 0.122 0.000 2.832 10 R HA 0.251 4.647 4.340 0.095 0.000 0.271 10 R C -1.952 174.413 176.300 0.109 0.000 0.996 10 R CA -0.987 55.175 56.100 0.103 0.000 0.977 10 R CB 2.711 33.064 30.300 0.088 0.000 1.168 10 R HN -0.503 7.852 8.270 0.142 0.000 0.482 11 N N 0.118 118.878 118.700 0.100 0.000 3.100 11 N HA 0.323 5.199 4.740 0.110 -0.070 0.344 11 N C -1.035 174.543 175.510 0.113 0.000 1.413 11 N CA -0.633 52.486 53.050 0.115 0.000 0.752 11 N CB 2.681 41.256 38.487 0.146 0.000 1.519 11 N HN 0.111 8.548 8.380 0.094 0.000 0.620 12 E N -2.330 117.954 120.200 0.140 0.000 2.635 12 E HA 0.063 4.475 4.350 0.104 0.000 0.388 12 E C -1.437 175.241 176.600 0.130 0.000 1.027 12 E CA 0.942 57.407 56.400 0.109 0.000 0.713 12 E CB 0.390 30.131 29.700 0.069 0.000 1.536 12 E HN 0.121 8.595 8.360 0.192 0.000 0.388 13 N N 2.330 121.118 118.700 0.147 0.000 2.993 13 N HA -0.346 4.464 4.740 0.117 0.000 0.207 13 N C -0.716 174.924 175.510 0.218 0.000 0.916 13 N CA 1.427 54.565 53.050 0.146 0.000 1.033 13 N CB -0.854 37.696 38.487 0.105 0.000 1.028 13 N HN 0.337 8.801 8.380 0.141 0.000 0.565 14 Y N -0.030 120.365 120.300 0.159 0.000 2.333 14 Y HA -0.409 4.352 4.550 0.353 0.000 0.290 14 Y C 0.870 176.877 175.900 0.178 0.000 1.144 14 Y CA 3.628 61.865 58.100 0.229 0.000 1.228 14 Y CB -0.060 38.530 38.460 0.216 0.000 0.985 14 Y HN 0.379 8.784 8.280 0.340 0.080 0.542 15 E N -1.466 118.740 120.200 0.011 0.000 2.072 15 E HA -0.305 3.906 4.350 -0.232 0.000 0.191 15 E C 2.517 179.047 176.600 -0.116 0.000 0.985 15 E CA 2.979 59.316 56.400 -0.105 0.000 0.801 15 E CB -0.805 28.898 29.700 0.005 0.000 0.750 15 E HN 0.400 8.815 8.360 0.139 0.028 0.452 16 K N -1.266 119.125 120.400 -0.014 0.000 2.228 16 K HA -0.211 4.099 4.320 -0.017 0.000 0.202 16 K C 1.428 178.059 176.600 0.052 0.000 1.051 16 K CA 2.378 58.674 56.287 0.015 0.000 0.960 16 K CB -0.238 32.294 32.500 0.052 0.000 0.743 16 K HN -0.529 7.742 8.250 0.035 0.000 0.458 17 F N 0.371 120.256 119.950 -0.110 0.000 2.293 17 F HA -0.208 4.316 4.527 -0.005 0.000 0.300 17 F C 0.744 176.459 175.800 -0.141 0.000 1.086 17 F CA 1.740 59.691 58.000 -0.081 0.000 1.375 17 F CB 0.008 38.989 39.000 -0.032 0.000 1.045 17 F HN -0.690 7.575 8.300 0.150 0.124 0.516 18 M N -3.040 116.242 119.600 -0.531 0.000 2.419 18 M HA -0.160 3.850 4.480 -0.784 0.000 0.264 18 M C 1.788 177.902 176.300 -0.310 0.000 1.082 18 M CA 0.102 55.050 55.300 -0.586 0.000 1.119 18 M CB -1.514 30.760 32.600 -0.542 0.000 1.398 18 M HN -0.586 7.429 8.290 -0.414 0.026 0.453 19 E N 0.164 120.254 120.200 -0.182 0.000 2.274 19 E HA -0.233 4.238 4.350 -0.103 -0.183 0.194 19 E C 2.208 178.777 176.600 -0.051 0.000 0.996 19 E CA 2.698 59.042 56.400 -0.093 0.000 0.840 19 E CB -0.269 29.400 29.700 -0.052 0.000 0.772 19 E HN -0.624 7.486 8.360 -0.163 0.152 0.491 20 K N -0.955 119.426 120.400 -0.031 0.000 2.044 20 K HA -0.188 4.172 4.320 0.067 0.000 0.204 20 K C 1.601 178.257 176.600 0.093 0.000 1.049 20 K CA 1.899 58.228 56.287 0.070 0.000 0.945 20 K CB -0.209 32.421 32.500 0.217 0.000 0.724 20 K HN -0.769 7.273 8.250 -0.070 0.167 0.440 21 M N -3.893 115.673 119.600 -0.057 0.000 2.374 21 M HA -0.237 4.281 4.480 0.062 0.000 0.264 21 M C -0.133 176.127 176.300 -0.068 0.000 1.067 21 M CA 2.111 57.347 55.300 -0.105 0.000 1.103 21 M CB 1.064 33.420 32.600 -0.406 0.000 1.402 21 M HN -0.519 7.630 8.290 -0.236 0.000 0.444 22 G N -3.441 105.314 108.800 -0.075 0.000 2.173 22 G HA2 -0.249 3.687 3.960 -0.040 0.000 0.174 22 G HA3 -0.249 3.690 3.960 -0.035 0.000 0.174 22 G C -0.450 174.401 174.900 -0.082 0.000 1.025 22 G CA -0.513 44.554 45.100 -0.055 0.000 0.706 22 G HN -0.647 7.430 8.290 -0.094 0.156 0.499 23 I N -0.801 119.696 120.570 -0.122 0.000 2.365 23 I HA 0.033 4.148 4.170 -0.092 0.000 0.291 23 I C -0.752 175.314 176.117 -0.085 0.000 1.004 23 I CA -0.481 60.749 61.300 -0.117 0.000 1.311 23 I CB -0.627 37.268 38.000 -0.175 0.000 1.401 23 I HN 0.237 8.255 8.210 -0.154 0.100 0.491 24 N N 7.368 126.035 118.700 -0.056 0.000 2.349 24 N HA -0.104 4.611 4.740 -0.042 0.000 0.216 24 N C 0.619 176.109 175.510 -0.033 0.000 1.025 24 N CA 1.778 54.804 53.050 -0.039 0.000 1.074 24 N CB 0.399 38.870 38.487 -0.025 0.000 1.323 24 N HN 0.360 8.711 8.380 -0.048 0.000 0.560 25 V N -0.613 119.289 119.914 -0.020 0.000 3.240 25 V HA 0.161 4.274 4.120 -0.012 0.000 0.218 25 V C 0.663 176.758 176.094 0.002 0.000 1.190 25 V CA 1.783 64.078 62.300 -0.008 0.000 1.280 25 V CB 0.382 32.204 31.823 -0.001 0.000 1.244 25 V HN -0.342 7.838 8.190 -0.017 0.000 0.512 26 V N -1.885 118.033 119.914 0.007 0.000 2.594 26 V HA -0.223 3.911 4.120 0.023 0.000 0.253 26 V C 1.428 177.537 176.094 0.026 0.000 1.069 26 V CA 2.889 65.198 62.300 0.015 0.000 1.082 26 V CB -0.519 31.309 31.823 0.007 0.000 0.680 26 V HN 0.126 8.317 8.190 0.003 0.000 0.469 27 K N 0.320 120.736 120.400 0.028 0.000 2.062 27 K HA -0.202 4.184 4.320 0.111 0.000 0.205 27 K C 1.952 178.588 176.600 0.061 0.000 1.051 27 K CA 3.119 59.445 56.287 0.065 0.000 0.941 27 K CB -0.593 31.931 32.500 0.041 0.000 0.719 27 K HN 0.055 8.286 8.250 0.012 0.026 0.440 28 R N -3.643 116.852 120.500 -0.008 0.000 2.193 28 R HA -0.125 4.162 4.340 -0.089 0.000 0.213 28 R C 1.721 178.041 176.300 0.033 0.000 1.055 28 R CA 2.349 58.415 56.100 -0.056 0.000 0.995 28 R CB -0.666 29.544 30.300 -0.149 0.000 0.893 28 R HN -0.395 7.861 8.270 -0.024 0.000 0.459 29 K N 0.192 120.618 120.400 0.043 0.000 2.103 29 K HA -0.152 4.195 4.320 0.045 0.000 0.204 29 K C 1.507 178.168 176.600 0.101 0.000 1.052 29 K CA 3.172 59.500 56.287 0.068 0.000 0.945 29 K CB 0.143 32.688 32.500 0.075 0.000 0.722 29 K HN -0.615 7.620 8.250 0.028 0.032 0.443 30 L N -2.805 118.468 121.223 0.083 0.000 2.291 30 L HA -0.009 4.358 4.340 0.046 0.000 0.214 30 L C 1.270 178.198 176.870 0.097 0.000 1.120 30 L CA 2.032 56.894 54.840 0.036 0.000 0.799 30 L CB -0.632 41.368 42.059 -0.098 0.000 0.925 30 L HN -0.196 7.976 8.230 0.070 0.100 0.446 31 G N -3.802 105.135 108.800 0.228 0.000 2.430 31 G HA2 -0.164 4.042 3.960 0.410 0.000 0.216 31 G HA3 -0.164 4.073 3.960 0.461 0.000 0.216 31 G C 1.389 176.462 174.900 0.290 0.000 1.146 31 G CA 1.109 46.431 45.100 0.370 0.000 0.793 31 G HN -0.586 7.673 8.290 0.196 0.149 0.537 32 A N 3.613 126.613 122.820 0.301 0.000 1.843 32 A HA -0.216 4.090 4.320 -0.023 0.000 0.213 32 A C 1.378 178.927 177.584 -0.059 0.000 1.202 32 A CA 2.215 54.325 52.037 0.121 0.000 0.607 32 A CB -0.150 18.905 19.000 0.091 0.000 0.847 32 A HN -0.669 7.549 8.150 0.277 0.098 0.445 33 H N -1.718 117.403 119.070 0.085 0.000 2.556 33 H HA -0.232 4.348 4.556 0.040 0.000 0.268 33 H C 1.048 176.383 175.328 0.011 0.000 0.996 33 H CA 1.523 57.595 56.048 0.039 0.000 1.157 33 H CB -0.008 29.768 29.762 0.024 0.000 1.355 33 H HN -0.391 7.867 8.280 -0.037 0.000 0.597 34 D N -2.216 118.247 120.400 0.105 0.000 2.218 34 D HA -0.348 4.301 4.640 0.016 0.000 0.194 34 D C 0.144 176.465 176.300 0.035 0.000 1.007 34 D CA 2.189 56.221 54.000 0.053 0.000 0.879 34 D CB -0.735 40.112 40.800 0.079 0.000 0.918 34 D HN 0.249 8.592 8.370 0.096 0.085 0.449 35 N N -6.040 112.680 118.700 0.033 0.000 2.882 35 N HA -0.472 4.272 4.740 0.008 0.000 0.249 35 N C -1.649 173.842 175.510 -0.031 0.000 1.079 35 N CA 0.151 53.205 53.050 0.007 0.000 0.800 35 N CB -1.470 37.022 38.487 0.007 0.000 1.124 35 N HN -0.255 8.126 8.380 0.041 0.024 0.557 36 L N -2.045 119.153 121.223 -0.043 0.000 2.980 36 L HA -0.233 4.091 4.340 -0.026 0.000 0.297 36 L C -1.110 175.655 176.870 -0.176 0.000 1.024 36 L CA 0.919 55.709 54.840 -0.084 0.000 1.118 36 L CB -0.635 41.364 42.059 -0.100 0.000 1.559 36 L HN -0.172 8.331 8.230 -0.020 -0.285 0.427 37 K N 8.222 128.561 120.400 -0.101 0.000 2.263 37 K HA 0.087 4.476 4.320 -0.123 -0.143 0.282 37 K C -1.639 174.922 176.600 -0.063 0.000 1.089 37 K CA -1.066 55.168 56.287 -0.089 0.000 0.907 37 K CB 0.372 32.846 32.500 -0.044 0.000 1.148 37 K HN -0.326 7.891 8.250 -0.054 0.000 0.470 38 L N 8.918 130.103 121.223 -0.064 0.000 2.275 38 L HA 0.501 5.073 4.340 0.008 -0.228 0.288 38 L C -0.955 176.022 176.870 0.178 0.000 1.046 38 L CA -0.981 53.886 54.840 0.044 0.000 0.805 38 L CB 2.575 44.660 42.059 0.044 0.000 1.193 38 L HN 0.486 8.528 8.230 -0.129 0.111 0.426 39 T N 9.065 123.691 114.554 0.119 0.000 3.262 39 T HA 0.172 4.600 4.350 0.129 0.000 0.374 39 T C -0.660 174.135 174.700 0.157 0.000 1.504 39 T CA -1.071 61.100 62.100 0.118 0.000 1.158 39 T CB -0.655 68.240 68.868 0.045 0.000 1.157 39 T HN -0.005 8.274 8.240 0.065 0.000 0.644 40 I N 8.305 129.058 120.570 0.305 0.000 2.683 40 I HA 0.044 4.566 4.170 0.245 -0.205 0.286 40 I C 0.053 176.319 176.117 0.248 0.000 1.175 40 I CA -0.699 60.799 61.300 0.331 0.000 1.429 40 I CB -0.786 37.535 38.000 0.537 0.000 1.371 40 I HN 0.289 8.776 8.210 0.463 0.000 0.569 41 T N 10.070 124.744 114.554 0.199 0.000 3.089 41 T HA 0.298 4.705 4.350 0.096 0.000 0.340 41 T C -1.855 172.853 174.700 0.012 0.000 1.008 41 T CA -0.550 61.607 62.100 0.095 0.000 1.096 41 T CB 0.869 69.764 68.868 0.046 0.000 1.024 41 T HN 0.272 8.645 8.240 0.222 0.000 0.477 42 Q N 7.658 127.409 119.800 -0.082 0.000 2.267 42 Q HA 0.216 4.420 4.340 -0.512 -0.171 0.255 42 Q C -0.504 175.360 176.000 -0.226 0.000 0.923 42 Q CA -0.346 55.222 55.803 -0.391 0.000 0.925 42 Q CB 1.512 29.830 28.738 -0.701 0.000 1.195 42 Q HN -0.101 8.383 8.270 0.012 -0.206 0.417 43 E N 7.011 127.088 120.200 -0.205 0.000 2.152 43 E HA 0.014 4.311 4.350 -0.088 0.000 0.195 43 E C -0.079 176.454 176.600 -0.112 0.000 0.934 43 E CA 0.248 56.579 56.400 -0.115 0.000 0.869 43 E CB 1.577 31.233 29.700 -0.073 0.000 0.842 43 E HN 0.157 8.370 8.360 -0.245 0.000 0.472 44 G N -1.182 107.543 108.800 -0.126 0.000 4.253 44 G HA2 0.014 3.920 3.960 -0.090 0.000 0.169 44 G HA3 0.014 3.944 3.960 -0.050 0.000 0.169 44 G C -0.323 174.532 174.900 -0.076 0.000 1.295 44 G CA 1.142 46.190 45.100 -0.086 0.000 1.021 44 G HN -0.156 8.043 8.290 -0.150 0.000 0.381 45 N N -1.099 117.583 118.700 -0.030 0.000 2.348 45 N HA 0.061 4.825 4.740 0.040 0.000 0.183 45 N C -0.794 174.763 175.510 0.078 0.000 1.094 45 N CA 0.351 53.420 53.050 0.032 0.000 0.885 45 N CB 0.834 39.357 38.487 0.060 0.000 1.065 45 N HN 0.142 8.508 8.380 -0.024 0.000 0.472 46 K N 0.134 120.554 120.400 0.033 0.000 2.095 46 K HA 0.221 4.682 4.320 0.235 0.000 0.252 46 K C -1.877 174.735 176.600 0.021 0.000 0.977 46 K CA -0.488 55.862 56.287 0.106 0.000 0.900 46 K CB 2.370 34.916 32.500 0.078 0.000 1.060 46 K HN -0.339 7.903 8.250 -0.013 0.000 0.449 47 F N -0.411 119.630 119.950 0.152 0.000 2.552 47 F HA 0.183 4.778 4.527 0.113 0.000 0.369 47 F C -0.357 175.433 175.800 -0.017 0.000 1.112 47 F CA -1.621 56.462 58.000 0.138 0.000 1.129 47 F CB 2.270 41.428 39.000 0.264 0.000 1.360 47 F HN 0.237 8.784 8.300 0.412 0.000 0.473 48 T N 3.838 118.436 114.554 0.073 0.000 2.930 48 T HA -0.076 4.150 4.350 -0.207 0.000 0.306 48 T C -0.902 173.745 174.700 -0.088 0.000 1.045 48 T CA -0.336 61.721 62.100 -0.072 0.000 1.134 48 T CB 0.976 69.800 68.868 -0.072 0.000 0.961 48 T HN 0.669 8.936 8.240 0.045 0.000 0.545 49 V N 3.420 123.170 119.914 -0.273 0.000 2.266 49 V HA 0.299 4.367 4.120 -0.087 0.000 0.266 49 V C -1.601 174.403 176.094 -0.150 0.000 1.036 49 V CA -2.916 59.239 62.300 -0.241 0.000 0.828 49 V CB 1.007 32.614 31.823 -0.361 0.000 1.081 49 V HN 0.157 8.208 8.190 -0.363 -0.079 0.449 50 K N 8.597 128.962 120.400 -0.058 0.000 2.436 50 K HA -0.137 4.153 4.320 -0.051 0.000 0.275 50 K C -1.974 174.612 176.600 -0.023 0.000 0.999 50 K CA 1.002 57.268 56.287 -0.035 0.000 0.980 50 K CB 0.827 33.323 32.500 -0.006 0.000 0.919 50 K HN -0.528 7.711 8.250 -0.018 0.000 0.484 51 E N 5.953 126.147 120.200 -0.010 0.000 2.580 51 E HA 0.248 4.689 4.350 0.001 -0.090 0.248 51 E C -1.265 175.349 176.600 0.025 0.000 1.018 51 E CA -0.577 55.830 56.400 0.012 0.000 0.775 51 E CB 1.412 31.137 29.700 0.042 0.000 1.378 51 E HN 0.499 8.853 8.360 -0.010 0.000 0.401 52 S N 8.312 124.018 115.700 0.010 0.000 3.812 52 S HA 0.113 4.595 4.470 0.021 0.000 0.195 52 S C -0.945 173.666 174.600 0.019 0.000 1.460 52 S CA -1.110 57.098 58.200 0.013 0.000 1.052 52 S CB -1.331 61.868 63.200 -0.002 0.000 1.385 52 S HN -0.199 8.109 8.310 -0.003 0.000 0.490 53 S N 0.508 116.238 115.700 0.051 0.000 2.671 53 S HA 0.102 4.591 4.470 0.031 0.000 0.272 53 S C -0.170 174.456 174.600 0.042 0.000 1.174 53 S CA -1.456 56.783 58.200 0.065 0.000 1.004 53 S CB 2.206 65.488 63.200 0.136 0.000 1.077 53 S HN -0.648 7.640 8.310 0.071 0.064 0.553 54 N N -0.667 118.028 118.700 -0.009 0.000 2.289 54 N HA -0.229 4.453 4.740 -0.097 0.000 0.184 54 N C 1.783 177.170 175.510 -0.204 0.000 1.016 54 N CA 2.988 55.954 53.050 -0.141 0.000 0.872 54 N CB 0.039 38.369 38.487 -0.261 0.000 0.973 54 N HN 0.330 8.718 8.380 0.012 0.000 0.433 55 F N -2.334 117.617 119.950 0.003 0.000 2.098 55 F HA -0.160 4.362 4.527 -0.009 0.000 0.294 55 F C 0.497 176.294 175.800 -0.005 0.000 1.107 55 F CA 2.564 60.560 58.000 -0.006 0.000 1.234 55 F CB 0.799 39.789 39.000 -0.016 0.000 1.002 55 F HN -0.583 7.838 8.300 0.224 0.013 0.472 56 R N -3.901 116.708 120.500 0.183 0.000 3.112 56 R HA 0.021 4.401 4.340 0.067 0.000 0.271 56 R C -2.293 174.055 176.300 0.080 0.000 1.008 56 R CA -0.343 55.817 56.100 0.101 0.000 0.903 56 R CB 1.508 31.870 30.300 0.104 0.000 1.267 56 R HN -0.663 7.731 8.270 0.207 0.000 0.514 57 N N 2.691 121.419 118.700 0.047 0.000 2.663 57 N HA -0.017 4.964 4.740 0.030 -0.224 0.250 57 N C -0.842 174.683 175.510 0.027 0.000 1.129 57 N CA -0.394 52.674 53.050 0.029 0.000 0.995 57 N CB -0.691 37.805 38.487 0.015 0.000 1.324 57 N HN 0.185 8.588 8.380 0.039 0.000 0.512 58 I N 5.619 126.209 120.570 0.033 0.000 2.390 58 I HA 0.128 4.307 4.170 0.015 0.000 0.283 58 I C -1.800 174.306 176.117 -0.018 0.000 1.016 58 I CA -2.185 59.132 61.300 0.027 0.000 1.151 58 I CB 2.525 40.570 38.000 0.075 0.000 1.293 58 I HN -0.667 7.540 8.210 0.044 0.030 0.458 59 D N 6.891 127.262 120.400 -0.048 0.000 2.425 59 D HA -0.181 4.583 4.640 -0.113 -0.193 0.247 59 D C -0.879 175.305 176.300 -0.193 0.000 1.147 59 D CA -0.271 53.664 54.000 -0.107 0.000 0.879 59 D CB 0.334 41.079 40.800 -0.091 0.000 1.179 59 D HN -0.171 8.180 8.370 -0.032 0.000 0.456 60 V N 2.834 122.545 119.914 -0.339 0.000 2.326 60 V HA -0.096 3.719 4.120 -0.508 0.000 0.237 60 V C -0.773 174.935 176.094 -0.643 0.000 1.044 60 V CA 0.637 62.585 62.300 -0.586 0.000 1.035 60 V CB 0.957 32.284 31.823 -0.826 0.000 0.675 60 V HN 0.237 8.089 8.190 -0.330 0.141 0.470 61 V N -5.981 113.457 119.914 -0.792 0.000 3.456 61 V HA -0.304 3.747 4.120 -0.551 -0.261 0.495 61 V C -1.051 174.679 176.094 -0.606 0.000 0.682 61 V CA 0.869 62.825 62.300 -0.574 0.000 2.042 61 V CB -1.182 30.498 31.823 -0.239 0.000 2.479 61 V HN -0.389 7.327 8.190 -0.919 -0.077 0.506 62 F N 0.896 120.743 119.950 -0.171 0.000 3.395 62 F HA 0.317 4.482 4.527 -0.603 0.000 0.382 62 F C -1.252 174.800 175.800 0.421 0.000 1.264 62 F CA -3.356 54.562 58.000 -0.136 0.000 1.277 62 F CB 0.282 39.138 39.000 -0.240 0.000 1.780 62 F HN -0.429 7.974 8.300 0.171 0.000 0.691 63 E N 3.314 123.949 120.200 0.726 0.000 2.568 63 E HA -0.215 4.535 4.350 0.386 -0.168 0.262 63 E C 0.495 177.366 176.600 0.451 0.000 0.961 63 E CA 0.657 57.349 56.400 0.487 0.000 0.945 63 E CB 0.781 30.691 29.700 0.350 0.000 0.924 63 E HN -0.080 8.733 8.360 0.755 0.000 0.467 64 L N 4.363 125.787 121.223 0.334 0.000 2.513 64 L HA -0.394 4.206 4.340 0.231 -0.121 0.272 64 L C 1.737 178.680 176.870 0.123 0.000 1.187 64 L CA 1.857 56.836 54.840 0.232 0.000 0.895 64 L CB -0.571 41.622 42.059 0.222 0.000 1.147 64 L HN -0.327 8.101 8.230 0.331 0.000 0.483 65 G N 2.974 111.807 108.800 0.054 0.000 2.225 65 G HA2 -0.447 3.459 3.960 -0.090 0.000 0.267 65 G HA3 -0.447 3.494 3.960 -0.033 0.000 0.267 65 G C -0.701 174.109 174.900 -0.150 0.000 1.024 65 G CA 0.725 45.792 45.100 -0.055 0.000 0.784 65 G HN 1.036 9.275 8.290 0.083 0.101 0.507 66 V N 1.268 121.018 119.914 -0.273 0.000 2.304 66 V HA -0.032 3.890 4.120 -0.330 0.000 0.269 66 V C -0.965 174.440 176.094 -1.149 0.000 1.036 66 V CA -0.786 61.210 62.300 -0.506 0.000 0.840 66 V CB 0.580 32.260 31.823 -0.239 0.000 1.036 66 V HN -0.677 7.387 8.190 -0.157 0.032 0.466 67 D N 7.395 127.430 120.400 -0.608 0.000 2.487 67 D HA -0.254 4.305 4.640 -0.443 -0.185 0.243 67 D C -0.542 175.496 176.300 -0.436 0.000 1.154 67 D CA 1.271 54.988 54.000 -0.471 0.000 0.876 67 D CB 0.375 41.069 40.800 -0.177 0.000 1.161 67 D HN 0.017 8.169 8.370 -0.362 0.000 0.478 68 F N 4.032 124.087 119.950 0.176 0.000 2.814 68 F HA 0.348 4.964 4.527 0.149 0.000 0.353 68 F C -1.573 174.355 175.800 0.213 0.000 1.177 68 F CA -2.441 55.674 58.000 0.193 0.000 1.036 68 F CB 2.288 41.426 39.000 0.230 0.000 1.455 68 F HN -0.274 8.071 8.300 0.076 0.000 0.520 69 A N -1.708 121.377 122.820 0.443 0.000 2.332 69 A HA 0.165 4.660 4.320 0.291 0.000 0.300 69 A C -2.089 175.690 177.584 0.325 0.000 1.153 69 A CA -0.724 51.494 52.037 0.303 0.000 0.764 69 A CB 1.308 20.423 19.000 0.192 0.000 1.174 69 A HN 0.066 8.488 8.150 0.453 0.000 0.467 70 Y N 5.777 126.130 120.300 0.088 0.000 2.326 70 Y HA 0.158 4.710 4.550 0.002 0.000 0.329 70 Y C -1.998 173.849 175.900 -0.088 0.000 0.973 70 Y CA -1.416 56.678 58.100 -0.009 0.000 1.162 70 Y CB 2.283 40.727 38.460 -0.028 0.000 1.147 70 Y HN 0.234 8.566 8.280 0.269 0.109 0.456 71 S N 4.432 119.940 115.700 -0.320 0.000 2.565 71 S HA 0.006 4.307 4.470 -0.281 0.000 0.274 71 S C -0.765 173.440 174.600 -0.658 0.000 1.309 71 S CA -0.648 57.326 58.200 -0.378 0.000 1.043 71 S CB 0.631 63.694 63.200 -0.229 0.000 0.939 71 S HN 0.075 8.285 8.310 -0.167 0.000 0.504 72 L N 4.258 125.170 121.223 -0.517 0.000 2.635 72 L HA 0.158 4.066 4.340 -0.720 0.000 0.250 72 L C 0.020 176.605 176.870 -0.474 0.000 1.117 72 L CA -1.411 53.088 54.840 -0.568 0.000 0.834 72 L CB 1.262 43.041 42.059 -0.466 0.000 1.544 72 L HN -0.214 7.657 8.230 -0.387 0.126 0.511 73 A N -0.983 121.480 122.820 -0.595 0.000 1.878 73 A HA -0.123 3.999 4.320 -0.331 0.000 0.213 73 A C 0.303 177.708 177.584 -0.299 0.000 1.192 73 A CA 1.951 53.670 52.037 -0.530 0.000 0.619 73 A CB 0.275 18.580 19.000 -1.159 0.000 0.837 73 A HN 0.395 8.108 8.150 -0.729 0.000 0.446 74 D N -2.479 117.728 120.400 -0.321 0.000 2.498 74 D HA 0.079 4.640 4.640 -0.132 0.000 0.223 74 D C 0.878 177.054 176.300 -0.207 0.000 1.125 74 D CA 0.224 54.115 54.000 -0.181 0.000 0.835 74 D CB 0.629 41.369 40.800 -0.100 0.000 1.086 74 D HN -0.220 7.876 8.370 -0.457 0.000 0.510 75 G N -0.852 107.781 108.800 -0.278 0.000 2.683 75 G HA2 -0.034 3.776 3.960 -0.252 0.000 0.213 75 G HA3 -0.034 3.735 3.960 -0.319 0.000 0.213 75 G C -1.218 173.539 174.900 -0.238 0.000 1.142 75 G CA 0.585 45.520 45.100 -0.276 0.000 0.793 75 G HN -0.256 7.828 8.290 -0.343 0.000 0.534 76 T N -3.044 111.372 114.554 -0.231 0.000 0.541 76 T HA -0.476 3.766 4.350 -0.179 0.000 0.774 76 T C -0.207 174.378 174.700 -0.192 0.000 0.992 76 T CA -0.160 61.831 62.100 -0.181 0.000 4.077 76 T CB -0.940 67.857 68.868 -0.119 0.000 2.303 76 T HN -0.738 7.348 8.240 -0.256 0.000 0.398 77 E N 0.569 120.694 120.200 -0.124 0.000 2.534 77 E HA -0.245 4.050 4.350 -0.092 0.000 0.264 77 E C -1.000 175.542 176.600 -0.096 0.000 0.981 77 E CA 1.980 58.328 56.400 -0.086 0.000 0.948 77 E CB 0.041 29.724 29.700 -0.028 0.000 0.934 77 E HN 0.176 8.479 8.360 -0.096 0.000 0.459 78 L N 3.851 125.033 121.223 -0.068 0.000 2.680 78 L HA 0.507 4.975 4.340 -0.037 -0.151 0.260 78 L C -1.774 175.173 176.870 0.129 0.000 0.975 78 L CA 0.016 54.818 54.840 -0.064 0.000 0.920 78 L CB 3.156 45.008 42.059 -0.346 0.000 1.234 78 L HN -0.335 7.876 8.230 -0.032 0.000 0.429 79 T N 8.774 123.469 114.554 0.234 0.000 2.824 79 T HA 0.787 5.509 4.350 0.409 -0.127 0.280 79 T C -0.932 173.994 174.700 0.377 0.000 0.995 79 T CA -0.750 61.542 62.100 0.321 0.000 1.009 79 T CB 1.823 70.807 68.868 0.194 0.000 0.955 79 T HN 0.487 8.723 8.240 0.174 0.108 0.452 80 G N 3.619 112.668 108.800 0.415 0.000 2.325 80 G HA2 0.361 4.406 3.960 0.033 0.000 0.295 80 G HA3 0.361 4.555 3.960 0.084 -0.184 0.295 80 G C -2.737 172.132 174.900 -0.053 0.000 1.274 80 G CA 0.849 46.018 45.100 0.115 0.000 0.857 80 G HN -0.335 8.271 8.290 0.526 0.000 0.499 81 T N -3.187 111.163 114.554 -0.341 0.000 2.804 81 T HA 0.442 4.774 4.350 -0.030 0.000 0.290 81 T C -2.185 172.176 174.700 -0.565 0.000 1.099 81 T CA -2.596 59.328 62.100 -0.293 0.000 1.011 81 T CB 2.912 71.629 68.868 -0.250 0.000 1.291 81 T HN -0.075 7.914 8.240 -0.419 0.000 0.523 82 W N -2.818 118.290 121.300 -0.320 0.000 2.819 82 W HA 0.572 5.148 4.660 -0.481 -0.205 0.337 82 W C -1.215 175.137 176.519 -0.279 0.000 1.077 82 W CA -1.097 55.984 57.345 -0.439 0.000 1.226 82 W CB 4.078 33.091 29.460 -0.745 0.000 1.419 82 W HN 0.614 8.834 8.180 0.066 0.000 0.502 83 T N 0.824 115.366 114.554 -0.020 0.000 2.952 83 T HA 0.326 4.692 4.350 0.026 0.000 0.305 83 T C -1.562 173.136 174.700 -0.003 0.000 1.064 83 T CA -1.875 60.217 62.100 -0.012 0.000 1.008 83 T CB 2.096 70.932 68.868 -0.053 0.000 1.078 83 T HN 0.222 8.430 8.240 -0.052 0.000 0.459 84 M N 8.416 128.038 119.600 0.037 0.000 2.193 84 M HA 0.022 4.632 4.480 0.046 -0.102 0.342 84 M C 0.082 176.403 176.300 0.035 0.000 1.413 84 M CA 0.643 55.978 55.300 0.058 0.000 1.191 84 M CB 0.200 32.876 32.600 0.128 0.000 1.633 84 M HN 0.627 8.953 8.290 0.060 0.000 0.458 85 E N 5.507 125.714 120.200 0.012 0.000 2.209 85 E HA -0.311 4.037 4.350 -0.003 0.000 0.196 85 E C 0.785 177.393 176.600 0.012 0.000 0.993 85 E CA 2.233 58.632 56.400 -0.002 0.000 0.819 85 E CB 0.413 30.098 29.700 -0.024 0.000 0.745 85 E HN 0.930 9.198 8.360 0.003 0.093 0.477 86 G N -2.443 106.376 108.800 0.032 0.000 3.709 86 G HA2 -0.227 3.756 3.960 0.037 0.000 0.196 86 G HA3 -0.227 3.745 3.960 0.019 0.000 0.196 86 G C -0.066 174.859 174.900 0.042 0.000 1.177 86 G CA -0.245 44.875 45.100 0.032 0.000 0.906 86 G HN -0.260 8.014 8.290 0.046 0.043 0.416 87 N N 0.150 118.874 118.700 0.040 0.000 2.273 87 N HA 0.140 4.920 4.740 0.066 0.000 0.192 87 N C -0.888 174.669 175.510 0.077 0.000 1.132 87 N CA 0.375 53.456 53.050 0.052 0.000 0.887 87 N CB 0.991 39.494 38.487 0.026 0.000 1.048 87 N HN -0.029 8.366 8.380 0.026 0.000 0.490 88 K N -2.660 117.767 120.400 0.046 0.000 2.477 88 K HA 0.253 4.681 4.320 0.014 -0.100 0.255 88 K C -2.439 174.150 176.600 -0.019 0.000 0.952 88 K CA -1.642 54.647 56.287 0.003 0.000 0.826 88 K CB 3.042 35.511 32.500 -0.052 0.000 1.331 88 K HN -0.791 7.477 8.250 0.031 0.000 0.437 89 L N 2.786 123.950 121.223 -0.098 0.000 2.275 89 L HA 0.491 4.994 4.340 -0.057 -0.197 0.288 89 L C -1.837 175.005 176.870 -0.046 0.000 1.046 89 L CA -0.871 53.902 54.840 -0.112 0.000 0.805 89 L CB 2.504 44.339 42.059 -0.373 0.000 1.193 89 L HN -0.061 8.069 8.230 -0.167 0.000 0.426 90 V N 2.815 122.699 119.914 -0.051 0.000 2.376 90 V HA 0.834 5.064 4.120 -0.199 -0.229 0.287 90 V C 0.053 175.847 176.094 -0.501 0.000 1.015 90 V CA -3.474 58.706 62.300 -0.200 0.000 0.834 90 V CB 0.454 32.155 31.823 -0.204 0.000 1.001 90 V HN 0.306 8.470 8.190 -0.044 0.000 0.428 91 G N 5.989 114.091 108.800 -1.164 0.000 2.621 91 G HA2 0.062 1.871 3.960 -3.766 0.000 0.306 91 G HA3 0.062 1.607 3.960 -4.025 0.000 0.306 91 G C -1.304 172.715 174.900 -1.469 0.000 0.893 91 G CA -0.484 42.922 45.100 -2.824 0.000 1.486 91 G HN 0.986 8.696 8.290 -0.785 0.109 0.477 92 K N 6.069 125.759 120.400 -1.184 0.000 2.248 92 K HA 0.259 4.448 4.320 -0.457 -0.143 0.281 92 K C -1.849 174.347 176.600 -0.673 0.000 1.054 92 K CA -0.972 54.931 56.287 -0.640 0.000 0.903 92 K CB 1.422 33.680 32.500 -0.403 0.000 1.077 92 K HN 0.573 8.097 8.250 -1.210 0.000 0.474 93 F N 5.001 124.852 119.950 -0.165 0.000 2.659 93 F HA 0.203 4.797 4.527 -0.046 -0.095 0.342 93 F C -1.037 174.766 175.800 0.005 0.000 1.168 93 F CA -1.450 56.516 58.000 -0.058 0.000 1.003 93 F CB 2.225 41.216 39.000 -0.014 0.000 1.267 93 F HN 0.918 9.067 8.300 -0.033 0.131 0.463 94 K N 3.608 124.150 120.400 0.237 0.000 2.488 94 K HA 0.340 4.774 4.320 0.191 0.000 0.255 94 K C -1.089 175.603 176.600 0.153 0.000 1.036 94 K CA -1.006 55.385 56.287 0.173 0.000 0.990 94 K CB 1.698 34.267 32.500 0.116 0.000 1.304 94 K HN 0.866 9.164 8.250 0.232 0.091 0.505 95 R N -2.870 117.706 120.500 0.127 0.000 2.795 95 R HA 0.265 4.637 4.340 0.054 0.000 0.275 95 R C -0.419 175.926 176.300 0.075 0.000 0.981 95 R CA -1.327 54.823 56.100 0.085 0.000 0.917 95 R CB 2.590 32.956 30.300 0.110 0.000 1.202 95 R HN 0.154 8.505 8.270 0.134 0.000 0.469 96 V N 0.565 120.511 119.914 0.053 0.000 2.649 96 V HA -0.138 4.012 4.120 0.051 0.000 0.248 96 V C 0.482 176.598 176.094 0.038 0.000 1.054 96 V CA 2.121 64.449 62.300 0.046 0.000 1.073 96 V CB -0.315 31.531 31.823 0.038 0.000 0.699 96 V HN 0.228 8.442 8.190 0.040 0.000 0.463 97 D N 0.957 121.377 120.400 0.034 0.000 2.358 97 D HA -0.093 4.562 4.640 0.025 0.000 0.241 97 D C -0.219 176.104 176.300 0.038 0.000 1.094 97 D CA 1.005 55.023 54.000 0.030 0.000 0.907 97 D CB -0.279 40.533 40.800 0.020 0.000 0.893 97 D HN 0.468 8.857 8.370 0.032 0.000 0.528 98 N N -4.109 114.620 118.700 0.048 0.000 2.152 98 N HA -0.054 4.706 4.740 0.033 0.000 0.309 98 N C 0.548 176.086 175.510 0.048 0.000 1.006 98 N CA 0.721 53.799 53.050 0.046 0.000 0.678 98 N CB 0.764 39.283 38.487 0.053 0.000 2.012 98 N HN -0.747 7.561 8.380 0.052 0.103 0.795 99 G N 1.853 110.691 108.800 0.064 0.000 2.248 99 G HA2 -0.450 3.710 3.960 0.072 0.000 0.263 99 G HA3 -0.450 3.538 3.960 0.045 0.000 0.263 99 G C -0.515 174.425 174.900 0.066 0.000 1.082 99 G CA 0.686 45.823 45.100 0.062 0.000 0.863 99 G HN -0.096 8.239 8.290 0.076 0.000 0.495 100 K N -0.341 120.119 120.400 0.099 0.000 2.780 100 K HA -0.031 4.314 4.320 0.042 0.000 0.169 100 K C -1.162 175.506 176.600 0.113 0.000 1.121 100 K CA 0.244 56.583 56.287 0.086 0.000 1.272 100 K CB 0.894 33.434 32.500 0.066 0.000 1.772 100 K HN -0.217 8.112 8.250 0.132 0.000 0.475 101 E N -3.601 116.716 120.200 0.195 0.000 2.720 101 E HA -0.028 4.432 4.350 0.184 0.000 0.298 101 E C -2.856 173.927 176.600 0.306 0.000 1.150 101 E CA -0.008 56.504 56.400 0.186 0.000 0.921 101 E CB 1.778 31.523 29.700 0.075 0.000 1.164 101 E HN -0.106 8.422 8.360 0.281 0.000 0.447 102 L N 2.451 123.840 121.223 0.278 0.000 2.371 102 L HA 0.686 5.392 4.340 0.357 -0.152 0.262 102 L C -2.051 174.878 176.870 0.098 0.000 1.006 102 L CA -1.453 53.561 54.840 0.290 0.000 0.818 102 L CB 4.096 46.318 42.059 0.272 0.000 1.354 102 L HN -0.069 8.194 8.230 0.199 0.087 0.415 103 I N 0.832 121.417 120.570 0.024 0.000 3.239 103 I HA 0.624 4.765 4.170 -0.230 -0.109 0.314 103 I C -2.420 173.582 176.117 -0.192 0.000 1.126 103 I CA -2.790 58.425 61.300 -0.142 0.000 0.973 103 I CB 4.534 42.452 38.000 -0.138 0.000 1.252 103 I HN 1.083 9.212 8.210 0.054 0.113 0.463 104 A N 2.366 124.968 122.820 -0.362 0.000 2.509 104 A HA 0.306 4.483 4.320 -0.472 -0.141 0.282 104 A C -2.344 175.023 177.584 -0.362 0.000 1.054 104 A CA -0.346 51.423 52.037 -0.447 0.000 0.820 104 A CB 1.860 20.581 19.000 -0.465 0.000 1.333 104 A HN 0.227 8.128 8.150 -0.414 0.000 0.409 105 V N 6.019 125.739 119.914 -0.323 0.000 2.348 105 V HA 0.187 4.313 4.120 -0.204 -0.129 0.270 105 V C -0.842 175.091 176.094 -0.268 0.000 1.037 105 V CA -0.722 61.433 62.300 -0.241 0.000 0.872 105 V CB 1.837 33.544 31.823 -0.193 0.000 1.002 105 V HN 0.344 8.323 8.190 -0.352 0.000 0.464 106 R N 9.096 129.450 120.500 -0.244 0.000 2.408 106 R HA 0.222 4.478 4.340 -0.433 -0.176 0.308 106 R C -0.732 175.388 176.300 -0.301 0.000 1.210 106 R CA -0.639 55.245 56.100 -0.360 0.000 1.115 106 R CB -0.054 29.964 30.300 -0.471 0.000 1.127 106 R HN 0.770 8.933 8.270 -0.179 0.000 0.523 107 E N 6.451 126.492 120.200 -0.264 0.000 2.028 107 E HA 0.081 4.360 4.350 -0.119 0.000 0.275 107 E C -1.013 175.511 176.600 -0.126 0.000 1.171 107 E CA -1.632 54.670 56.400 -0.163 0.000 1.186 107 E CB 0.329 29.953 29.700 -0.126 0.000 1.256 107 E HN 0.611 8.694 8.360 -0.305 0.095 0.474 108 I N 5.704 126.223 120.570 -0.086 0.000 2.668 108 I HA -0.177 4.175 4.170 -0.027 -0.198 0.285 108 I C 0.401 176.562 176.117 0.074 0.000 1.168 108 I CA 0.650 61.966 61.300 0.027 0.000 1.424 108 I CB -0.481 37.653 38.000 0.223 0.000 1.377 108 I HN -0.327 7.785 8.210 -0.099 0.039 0.560 109 S N 9.034 124.784 115.700 0.083 0.000 2.324 109 S HA 0.075 4.576 4.470 0.053 0.000 0.210 109 S C 0.131 174.792 174.600 0.102 0.000 1.027 109 S CA 0.966 59.211 58.200 0.075 0.000 0.945 109 S CB 1.079 64.317 63.200 0.063 0.000 0.908 109 S HN 0.603 8.971 8.310 0.096 0.000 0.496 110 G N -0.916 107.969 108.800 0.141 0.000 4.259 110 G HA2 0.155 4.203 3.960 0.147 0.000 0.193 110 G HA3 0.155 4.177 3.960 0.103 0.000 0.193 110 G C -0.886 174.127 174.900 0.187 0.000 1.373 110 G CA 1.150 46.336 45.100 0.143 0.000 1.011 110 G HN -0.182 8.203 8.290 0.159 0.000 0.408 111 N N -0.429 118.370 118.700 0.166 0.000 2.254 111 N HA 0.115 4.941 4.740 0.144 0.000 0.190 111 N C -1.123 174.556 175.510 0.281 0.000 1.107 111 N CA -0.031 53.113 53.050 0.156 0.000 0.869 111 N CB 1.235 39.768 38.487 0.076 0.000 0.983 111 N HN 0.285 8.748 8.380 0.138 0.000 0.487 112 E N -1.448 118.951 120.200 0.332 0.000 2.234 112 E HA 0.220 5.072 4.350 0.644 -0.115 0.266 112 E C -2.078 174.674 176.600 0.253 0.000 0.877 112 E CA -1.092 55.544 56.400 0.393 0.000 0.758 112 E CB 2.536 32.361 29.700 0.209 0.000 1.170 112 E HN -0.576 7.888 8.360 0.248 0.045 0.415 113 L N 4.552 125.838 121.223 0.105 0.000 2.280 113 L HA 0.472 4.591 4.340 -0.369 0.000 0.287 113 L C -1.944 174.534 176.870 -0.654 0.000 1.023 113 L CA -0.878 53.655 54.840 -0.510 0.000 0.819 113 L CB 1.890 43.144 42.059 -1.342 0.000 1.212 113 L HN -0.130 8.385 8.230 0.475 0.000 0.420 114 I N 6.899 127.162 120.570 -0.512 0.000 2.354 114 I HA 0.108 4.087 4.170 -0.551 -0.140 0.292 114 I C -1.744 174.039 176.117 -0.557 0.000 0.989 114 I CA -1.008 59.991 61.300 -0.501 0.000 1.188 114 I CB 2.473 40.319 38.000 -0.258 0.000 1.342 114 I HN 0.516 8.497 8.210 -0.382 0.000 0.457 115 Q N 7.430 126.854 119.800 -0.627 0.000 2.394 115 Q HA 0.489 4.674 4.340 -0.516 -0.155 0.259 115 Q C 0.042 175.733 176.000 -0.514 0.000 1.021 115 Q CA -1.416 54.048 55.803 -0.565 0.000 0.805 115 Q CB 1.712 30.123 28.738 -0.545 0.000 1.226 115 Q HN -0.018 7.844 8.270 -0.678 0.000 0.476 116 T N 1.551 115.839 114.554 -0.444 0.000 2.729 116 T HA 0.046 4.402 4.350 -0.180 -0.114 0.298 116 T C -1.262 173.100 174.700 -0.562 0.000 1.013 116 T CA -2.020 59.885 62.100 -0.326 0.000 0.957 116 T CB 1.600 70.340 68.868 -0.213 0.000 1.130 116 T HN 0.475 8.355 8.240 -0.399 0.121 0.526 117 Y N -2.613 117.523 120.300 -0.273 0.000 2.262 117 Y HA 0.259 4.809 4.550 -0.324 -0.194 0.317 117 Y C -0.910 174.534 175.900 -0.760 0.000 1.230 117 Y CA -0.571 57.217 58.100 -0.521 0.000 1.166 117 Y CB 3.125 41.086 38.460 -0.832 0.000 1.254 117 Y HN 0.030 8.270 8.280 -0.181 -0.069 0.405 118 T N 6.199 120.593 114.554 -0.267 0.000 2.812 118 T HA 0.487 4.924 4.350 -0.219 -0.218 0.282 118 T C -1.420 173.336 174.700 0.093 0.000 0.990 118 T CA -0.950 61.065 62.100 -0.142 0.000 0.960 118 T CB 2.454 71.278 68.868 -0.074 0.000 0.948 118 T HN 0.247 8.391 8.240 -0.159 0.000 0.438 119 Y N 6.629 126.980 120.300 0.084 0.000 2.555 119 Y HA 0.132 4.772 4.550 0.150 0.000 0.259 119 Y C -1.528 174.428 175.900 0.094 0.000 1.179 119 Y CA -1.785 56.418 58.100 0.172 0.000 1.230 119 Y CB 1.312 39.962 38.460 0.317 0.000 1.146 119 Y HN 0.713 9.179 8.280 0.310 0.000 0.526 120 E N -2.214 118.045 120.200 0.098 0.000 2.168 120 E HA -0.071 4.263 4.350 -0.026 0.000 0.285 120 E C -0.551 176.049 176.600 0.001 0.000 1.062 120 E CA 0.235 56.625 56.400 -0.017 0.000 2.154 120 E CB 0.045 29.674 29.700 -0.118 0.000 2.636 120 E HN -0.450 7.878 8.360 0.130 0.109 1.146 121 G N -0.144 108.664 108.800 0.014 0.000 3.969 121 G HA2 0.208 4.170 3.960 0.002 0.000 0.291 121 G HA3 0.208 4.171 3.960 0.004 0.000 0.291 121 G C -1.768 173.153 174.900 0.035 0.000 1.016 121 G CA -0.003 45.105 45.100 0.013 0.000 0.819 121 G HN -0.263 8.039 8.290 0.021 0.000 0.493 122 V N 1.212 121.167 119.914 0.068 0.000 2.398 122 V HA 0.106 4.268 4.120 0.070 0.000 0.282 122 V C -1.708 174.411 176.094 0.041 0.000 1.014 122 V CA -1.258 61.100 62.300 0.097 0.000 0.838 122 V CB 2.390 34.328 31.823 0.191 0.000 1.018 122 V HN -0.444 7.794 8.190 0.080 0.000 0.432 123 E N 7.753 127.955 120.200 0.003 0.000 2.351 123 E HA 0.091 4.422 4.350 -0.142 -0.067 0.255 123 E C -1.499 175.101 176.600 -0.000 0.000 1.188 123 E CA -0.430 55.936 56.400 -0.057 0.000 0.940 123 E CB 1.829 31.510 29.700 -0.032 0.000 1.094 123 E HN 0.240 8.613 8.360 0.022 0.000 0.474 124 A N -1.969 120.855 122.820 0.007 0.000 2.626 124 A HA 0.149 4.650 4.320 0.225 -0.045 0.293 124 A C -1.626 176.087 177.584 0.215 0.000 1.111 124 A CA -0.302 51.859 52.037 0.207 0.000 0.874 124 A CB 1.343 20.570 19.000 0.378 0.000 1.451 124 A HN 0.231 8.418 8.150 -0.054 -0.069 0.396 125 K N 4.345 124.825 120.400 0.133 0.000 2.276 125 K HA 0.100 4.405 4.320 -0.024 0.000 0.283 125 K C -0.985 175.673 176.600 0.097 0.000 1.044 125 K CA -0.443 55.875 56.287 0.052 0.000 0.944 125 K CB 1.281 33.790 32.500 0.015 0.000 1.012 125 K HN 0.628 8.852 8.250 0.125 0.101 0.472 126 R N 3.846 124.362 120.500 0.028 0.000 2.505 126 R HA 0.205 4.608 4.340 0.106 0.000 0.284 126 R C -0.937 175.323 176.300 -0.066 0.000 1.324 126 R CA -1.476 54.665 56.100 0.068 0.000 1.432 126 R CB 0.403 30.828 30.300 0.208 0.000 1.107 126 R HN -0.221 8.003 8.270 -0.075 0.000 0.587 127 I N 3.614 124.207 120.570 0.039 0.000 2.668 127 I HA -0.212 3.906 4.170 -0.087 0.000 0.285 127 I C -1.459 174.864 176.117 0.343 0.000 1.168 127 I CA -0.611 60.725 61.300 0.060 0.000 1.424 127 I CB -1.024 37.029 38.000 0.088 0.000 1.377 127 I HN -0.137 8.115 8.210 0.071 0.000 0.560 128 F N 7.594 127.607 119.950 0.105 0.000 2.469 128 F HA 0.251 4.889 4.527 0.184 0.000 0.332 128 F C -0.372 175.604 175.800 0.293 0.000 1.103 128 F CA -3.555 54.579 58.000 0.223 0.000 0.979 128 F CB 1.934 41.143 39.000 0.348 0.000 1.137 128 F HN -0.101 8.246 8.300 0.079 0.000 0.463 129 K N 1.385 122.040 120.400 0.425 0.000 2.397 129 K HA -0.043 4.428 4.320 0.251 0.000 0.202 129 K C -0.907 175.782 176.600 0.148 0.000 1.022 129 K CA -2.465 53.975 56.287 0.255 0.000 1.141 129 K CB 0.035 32.625 32.500 0.150 0.000 0.857 129 K HN 0.308 8.778 8.250 0.367 0.000 0.514 130 K N -1.197 119.288 120.400 0.141 0.000 6.236 130 K HA -0.461 3.425 4.320 -1.014 -0.174 0.607 130 K C -1.070 175.317 176.600 -0.355 0.000 1.570 130 K CA 1.062 57.012 56.287 -0.562 0.000 1.551 130 K CB -1.146 30.857 32.500 -0.829 0.000 1.812 130 K HN -0.410 8.118 8.250 0.588 0.075 0.338 131 E N 0.000 120.022 120.200 -0.297 0.000 2.725 131 E HA 0.000 4.252 4.350 -0.163 0.000 0.291 131 E CA 0.000 56.290 56.400 -0.184 0.000 0.976 131 E CB 0.000 29.594 29.700 -0.176 0.000 0.812 131 E HN 0.000 8.184 8.360 -0.294 -0.001 0.440