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 2jqg_1_R DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQEPL NGEWKAK 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 29 M HA 0.000 4.445 4.480 -0.059 0.000 0.227 29 M C 0.000 176.367 176.300 0.112 0.000 1.140 29 M CA 0.000 55.319 55.300 0.031 0.000 0.988 29 M CB 0.000 32.633 32.600 0.054 0.000 1.302 30 E N -0.019 120.229 120.200 0.080 0.000 2.167 30 E HA 0.162 4.573 4.350 0.102 0.000 0.284 30 E C -1.271 175.359 176.600 0.050 0.000 1.016 30 E CA -0.711 55.734 56.400 0.075 0.000 0.817 30 E CB 0.237 29.957 29.700 0.034 0.000 1.080 30 E HN 0.004 8.395 8.360 0.052 0.000 0.397 31 L N 7.243 128.462 121.223 -0.007 0.000 2.276 31 L HA 0.245 4.478 4.340 -0.179 0.000 0.286 31 L C -0.840 175.968 176.870 -0.102 0.000 1.061 31 L CA -0.423 54.293 54.840 -0.206 0.000 0.807 31 L CB 1.322 42.954 42.059 -0.712 0.000 1.177 31 L HN 0.508 8.705 8.230 0.116 0.102 0.429 32 T N 5.999 120.484 114.554 -0.115 0.000 2.902 32 T HA 0.384 4.846 4.350 -0.047 -0.140 0.283 32 T C -1.272 173.359 174.700 -0.116 0.000 1.009 32 T CA -0.212 61.835 62.100 -0.088 0.000 1.051 32 T CB 1.298 70.111 68.868 -0.090 0.000 0.999 32 T HN 0.287 8.444 8.240 -0.138 0.000 0.474 33 L N -0.656 120.521 121.223 -0.077 0.000 2.341 33 L HA 0.537 4.898 4.340 -0.118 -0.092 0.254 33 L C -0.655 176.187 176.870 -0.046 0.000 1.040 33 L CA -1.800 52.999 54.840 -0.068 0.000 0.837 33 L CB 0.976 43.030 42.059 -0.008 0.000 1.425 33 L HN -0.288 7.910 8.230 -0.053 0.000 0.414 34 Y N 3.247 123.439 120.300 -0.180 0.000 2.132 34 Y HA -0.480 3.943 4.550 -0.211 0.000 0.280 34 Y C 0.724 176.574 175.900 -0.083 0.000 1.193 34 Y CA 3.584 61.576 58.100 -0.181 0.000 1.157 34 Y CB 0.294 38.594 38.460 -0.267 0.000 0.966 34 Y HN 0.049 8.227 8.280 0.006 0.105 0.511 35 N N -2.033 116.650 118.700 -0.027 0.000 2.485 35 N HA -0.145 4.436 4.740 -0.266 0.000 0.199 35 N C 0.188 175.632 175.510 -0.111 0.000 1.236 35 N CA 0.245 53.236 53.050 -0.098 0.000 0.852 35 N CB -0.043 38.510 38.487 0.110 0.000 1.018 35 N HN -0.036 8.454 8.380 0.183 0.000 0.457 36 G N -1.353 107.367 108.800 -0.132 0.000 2.212 36 G HA2 -0.541 3.354 3.960 -0.108 0.000 0.266 36 G HA3 -0.541 3.359 3.960 -0.100 0.000 0.266 36 G C -1.452 173.424 174.900 -0.040 0.000 0.978 36 G CA 0.456 45.499 45.100 -0.095 0.000 0.632 36 G HN 0.190 8.290 8.290 -0.162 0.093 0.537 37 E N 0.052 120.248 120.200 -0.007 0.000 2.338 37 E HA -0.008 4.354 4.350 0.019 0.000 0.272 37 E C -1.279 175.340 176.600 0.031 0.000 1.029 37 E CA -0.914 55.501 56.400 0.024 0.000 0.872 37 E CB 1.018 30.750 29.700 0.054 0.000 1.015 37 E HN -0.076 8.196 8.360 -0.002 0.087 0.417 38 K N 4.104 124.528 120.400 0.039 0.000 2.483 38 K HA 0.651 5.228 4.320 0.044 -0.230 0.256 38 K C -0.997 175.663 176.600 0.101 0.000 0.961 38 K CA -1.543 54.775 56.287 0.052 0.000 0.873 38 K CB 1.565 34.079 32.500 0.024 0.000 1.107 38 K HN 0.134 8.406 8.250 0.037 0.000 0.432 39 K N 5.601 126.111 120.400 0.184 0.000 2.345 39 K HA 0.292 4.709 4.320 0.161 0.000 0.255 39 K C -1.352 175.452 176.600 0.341 0.000 0.934 39 K CA -1.558 54.867 56.287 0.231 0.000 0.801 39 K CB 3.063 35.678 32.500 0.191 0.000 1.137 39 K HN 0.297 8.671 8.250 0.207 0.000 0.424 40 T N 7.826 122.491 114.554 0.186 0.000 2.749 40 T HA 0.239 4.880 4.350 0.215 -0.162 0.295 40 T C -0.974 173.742 174.700 0.025 0.000 0.936 40 T CA 1.053 63.235 62.100 0.136 0.000 1.060 40 T CB 0.535 69.385 68.868 -0.031 0.000 0.904 40 T HN 0.325 8.643 8.240 0.130 0.000 0.500 41 F N 7.369 127.139 119.950 -0.299 0.000 2.483 41 F HA 0.166 4.122 4.527 -0.951 0.000 0.329 41 F C -1.244 174.192 175.800 -0.607 0.000 1.064 41 F CA -1.651 55.978 58.000 -0.617 0.000 0.986 41 F CB 2.622 41.367 39.000 -0.425 0.000 1.218 41 F HN -0.085 8.518 8.300 0.505 0.000 0.484 42 Y N -0.490 119.528 120.300 -0.470 0.000 2.320 42 Y HA 0.031 4.607 4.550 0.042 0.000 0.334 42 Y C -0.260 175.738 175.900 0.164 0.000 1.055 42 Y CA -0.397 57.700 58.100 -0.006 0.000 1.143 42 Y CB 1.592 40.106 38.460 0.091 0.000 1.193 42 Y HN 0.012 7.551 8.280 -1.234 0.000 0.477 43 S N 4.233 120.023 115.700 0.150 0.000 2.505 43 S HA 0.484 5.300 4.470 0.166 -0.247 0.280 43 S C -0.552 174.090 174.600 0.070 0.000 1.197 43 S CA -0.418 57.812 58.200 0.048 0.000 1.138 43 S CB 0.726 63.733 63.200 -0.321 0.000 1.010 43 S HN 0.275 8.621 8.310 0.060 0.000 0.480 44 R N 3.571 124.155 120.500 0.140 0.000 2.566 44 R HA 0.316 4.692 4.340 0.060 0.000 0.271 44 R C -2.991 173.367 176.300 0.097 0.000 1.071 44 R CA -2.801 53.360 56.100 0.102 0.000 0.915 44 R CB 3.436 33.812 30.300 0.127 0.000 1.228 44 R HN -0.476 7.918 8.270 0.207 0.000 0.449 45 P HA 0.094 4.734 4.420 0.036 -0.199 0.276 45 P C -1.437 175.881 177.300 0.030 0.000 1.243 45 P CA -0.466 62.652 63.100 0.030 0.000 0.768 45 P CB 0.531 32.230 31.700 -0.002 0.000 0.856 46 N N 4.126 122.844 118.700 0.030 0.000 2.178 46 N HA -0.036 4.737 4.740 0.055 0.000 0.255 46 N C -0.944 174.578 175.510 0.019 0.000 1.245 46 N CA 0.262 53.339 53.050 0.046 0.000 0.893 46 N CB 2.193 40.727 38.487 0.078 0.000 1.211 46 N HN 0.198 8.810 8.380 0.029 -0.215 0.383 47 N N 0.460 119.195 118.700 0.059 0.000 2.841 47 N HA 0.090 4.875 4.740 0.075 0.000 0.257 47 N C -0.988 174.646 175.510 0.207 0.000 1.396 47 N CA -0.800 52.323 53.050 0.122 0.000 0.823 47 N CB -1.053 37.534 38.487 0.166 0.000 1.162 47 N HN 0.133 8.565 8.380 0.087 0.000 0.503 48 H N -3.425 115.689 119.070 0.074 0.000 2.932 48 H HA -0.390 4.172 4.556 0.010 0.000 0.290 48 H C -1.692 173.703 175.328 0.113 0.000 1.108 48 H CA 1.913 57.992 56.048 0.052 0.000 1.172 48 H CB -0.674 29.118 29.762 0.051 0.000 1.325 48 H HN 0.254 8.275 8.280 -0.432 0.000 0.354 49 D N -5.494 115.035 120.400 0.216 0.000 3.078 49 D HA 0.160 5.092 4.640 0.486 0.000 0.363 49 D C -0.968 175.476 176.300 0.240 0.000 1.391 49 D CA -0.032 54.180 54.000 0.353 0.000 0.754 49 D CB 0.533 41.569 40.800 0.393 0.000 1.238 49 D HN 0.124 8.513 8.370 0.150 0.071 0.500 50 N N -4.098 114.650 118.700 0.081 0.000 2.332 50 N HA 0.012 4.830 4.740 0.130 0.000 0.190 50 N C 0.830 176.362 175.510 0.037 0.000 1.117 50 N CA 0.396 53.499 53.050 0.088 0.000 0.883 50 N CB 0.257 38.796 38.487 0.087 0.000 1.089 50 N HN -0.348 8.032 8.380 -0.001 0.000 0.480 51 A N 0.989 123.737 122.820 -0.120 0.000 1.898 51 A HA -0.252 4.106 4.320 0.062 0.000 0.216 51 A C 1.258 178.825 177.584 -0.028 0.000 1.181 51 A CA 2.673 54.632 52.037 -0.129 0.000 0.620 51 A CB -0.777 17.968 19.000 -0.424 0.000 0.819 51 A HN 0.122 8.149 8.150 -0.206 0.000 0.442 52 W N -2.294 119.142 121.300 0.226 0.000 2.350 52 W HA -0.356 4.488 4.660 0.307 0.000 0.289 52 W C 1.904 178.461 176.519 0.065 0.000 1.215 52 W CA 2.688 60.150 57.345 0.195 0.000 1.236 52 W CB -0.610 28.926 29.460 0.127 0.000 1.130 52 W HN -0.247 7.496 8.180 -0.727 0.000 0.541 53 L N -2.573 118.780 121.223 0.217 0.000 2.093 53 L HA -0.463 3.928 4.340 0.084 0.000 0.208 53 L C 1.941 178.752 176.870 -0.099 0.000 1.085 53 L CA 3.036 57.916 54.840 0.066 0.000 0.755 53 L CB -0.561 41.536 42.059 0.064 0.000 0.904 53 L HN -0.290 7.979 8.230 0.235 0.101 0.435 54 N N -1.132 117.509 118.700 -0.099 0.000 2.247 54 N HA -0.376 4.341 4.740 -0.038 0.000 0.189 54 N C 1.602 176.438 175.510 -1.123 0.000 1.009 54 N CA 3.110 56.016 53.050 -0.239 0.000 0.872 54 N CB -0.514 38.063 38.487 0.150 0.000 0.980 54 N HN -0.020 8.245 8.380 0.021 0.128 0.436 55 A N 0.282 122.250 122.820 -1.420 0.000 1.832 55 A HA -0.274 2.171 4.320 -3.125 0.000 0.214 55 A C 1.716 178.990 177.584 -0.516 0.000 1.200 55 A CA 3.044 54.166 52.037 -1.525 0.000 0.610 55 A CB -0.169 18.688 19.000 -0.238 0.000 0.842 55 A HN -0.393 7.202 8.150 -0.639 0.172 0.444 56 I N -3.345 117.112 120.570 -0.189 0.000 2.264 56 I HA -0.461 3.713 4.170 0.007 0.000 0.248 56 I C 2.183 178.297 176.117 -0.005 0.000 1.111 56 I CA 2.171 63.463 61.300 -0.013 0.000 1.382 56 I CB -1.815 36.253 38.000 0.113 0.000 1.060 56 I HN -0.726 7.411 8.210 -0.121 0.000 0.418 57 L N 0.113 121.304 121.223 -0.053 0.000 1.950 57 L HA -0.389 4.177 4.340 0.376 0.000 0.210 57 L C 2.381 179.240 176.870 -0.019 0.000 1.079 57 L CA 3.536 58.440 54.840 0.106 0.000 0.754 57 L CB -1.949 40.043 42.059 -0.111 0.000 0.889 57 L HN 0.969 8.976 8.230 -0.141 0.138 0.433 58 Q N -2.554 117.170 119.800 -0.128 0.000 2.234 58 Q HA -0.269 3.976 4.340 -0.158 0.000 0.206 58 Q C 3.005 178.361 176.000 -1.073 0.000 0.980 58 Q CA 2.665 58.279 55.803 -0.315 0.000 0.869 58 Q CB -0.835 28.030 28.738 0.211 0.000 0.912 58 Q HN 0.199 8.263 8.270 -0.141 0.121 0.436 59 L N -1.374 119.521 121.223 -0.546 0.000 2.109 59 L HA -0.250 3.902 4.340 -0.313 0.000 0.207 59 L C 1.867 178.428 176.870 -0.515 0.000 1.086 59 L CA 2.230 56.834 54.840 -0.394 0.000 0.760 59 L CB -1.080 40.918 42.059 -0.101 0.000 0.910 59 L HN 0.253 8.116 8.230 -0.408 0.122 0.437 60 F N 1.137 120.747 119.950 -0.565 0.000 2.065 60 F HA -0.364 3.963 4.527 -0.562 -0.137 0.298 60 F C 1.681 177.064 175.800 -0.696 0.000 1.112 60 F CA 1.999 59.532 58.000 -0.778 0.000 1.212 60 F CB -1.193 36.821 39.000 -1.645 0.000 0.975 60 F HN -0.024 7.864 8.300 -0.301 0.231 0.476 61 R N -0.776 118.296 120.500 -2.380 0.000 2.083 61 R HA -0.418 2.967 4.340 -1.591 0.000 0.237 61 R C 2.236 178.190 176.300 -0.576 0.000 1.137 61 R CA 2.440 57.565 56.100 -1.625 0.000 0.951 61 R CB -0.261 29.309 30.300 -1.218 0.000 0.851 61 R HN -0.255 6.420 8.270 -2.659 0.000 0.434 62 Y N -5.685 114.476 120.300 -0.232 0.000 2.301 62 Y HA -0.008 4.526 4.550 -0.027 0.000 0.295 62 Y C 1.279 177.155 175.900 -0.040 0.000 1.126 62 Y CA 0.457 58.523 58.100 -0.056 0.000 1.154 62 Y CB -0.165 38.317 38.460 0.037 0.000 1.075 62 Y HN -0.620 6.662 8.280 -1.664 0.000 0.534 63 V N -5.151 114.779 119.914 0.028 0.000 2.871 63 V HA -0.254 3.896 4.120 0.050 0.000 0.256 63 V C -0.576 175.506 176.094 -0.020 0.000 1.082 63 V CA 1.803 64.113 62.300 0.017 0.000 1.105 63 V CB 0.947 32.775 31.823 0.007 0.000 0.713 63 V HN -0.199 7.843 8.190 -0.083 0.099 0.473 64 E N -2.830 117.330 120.200 -0.066 0.000 7.453 64 E HA -0.106 4.234 4.350 -0.018 0.000 0.233 64 E C -1.044 175.545 176.600 -0.019 0.000 0.873 64 E CA -0.359 56.024 56.400 -0.027 0.000 1.713 64 E CB 0.316 30.016 29.700 -0.000 0.000 0.893 64 E HN -0.777 7.462 8.360 -0.148 0.032 0.270 65 E N 5.952 126.162 120.200 0.017 0.000 2.918 65 E HA -0.114 4.011 4.350 -0.375 0.000 0.232 65 E C -1.648 175.047 176.600 0.159 0.000 1.073 65 E CA -0.285 56.079 56.400 -0.060 0.000 0.949 65 E CB -1.157 28.558 29.700 0.026 0.000 0.937 65 E HN -0.060 8.332 8.360 0.054 0.000 0.536 66 P HA 0.085 4.600 4.420 0.160 0.000 0.328 66 P C 0.235 177.780 177.300 0.408 0.000 1.305 66 P CA -2.109 61.136 63.100 0.241 0.000 0.745 66 P CB 1.158 32.959 31.700 0.169 0.000 1.462 67 F N -0.881 119.172 119.950 0.171 0.000 2.304 67 F HA -0.406 4.226 4.527 0.176 0.000 0.301 67 F C 1.406 177.293 175.800 0.146 0.000 1.052 67 F CA 2.411 60.513 58.000 0.170 0.000 1.389 67 F CB 0.105 39.173 39.000 0.112 0.000 1.081 67 F HN 0.473 9.005 8.300 0.387 0.000 0.538 68 F N -1.977 117.999 119.950 0.043 0.000 2.286 68 F HA -0.535 3.965 4.527 -0.046 0.000 0.301 68 F C 1.055 176.677 175.800 -0.296 0.000 1.043 68 F CA 1.209 59.136 58.000 -0.123 0.000 1.380 68 F CB -0.866 38.034 39.000 -0.166 0.000 1.087 68 F HN -0.168 8.379 8.300 0.530 0.071 0.537 69 D N 0.951 120.365 120.400 -1.644 0.000 2.203 69 D HA -0.443 2.781 4.640 -2.361 0.000 0.199 69 D C 2.132 177.813 176.300 -1.031 0.000 0.997 69 D CA 3.873 56.883 54.000 -1.651 0.000 0.863 69 D CB -0.893 39.301 40.800 -1.010 0.000 0.928 69 D HN -0.575 7.169 8.370 -0.881 0.098 0.458 70 W N -1.190 119.614 121.300 -0.827 0.000 2.374 70 W HA -0.336 4.043 4.660 -0.469 0.000 0.288 70 W C 2.100 178.372 176.519 -0.412 0.000 1.218 70 W CA 3.995 61.028 57.345 -0.521 0.000 1.245 70 W CB -0.201 29.023 29.460 -0.393 0.000 1.126 70 W HN -0.369 7.510 8.180 -0.464 0.023 0.545 71 V N -0.229 119.532 119.914 -0.255 0.000 2.231 71 V HA -0.493 3.570 4.120 -0.094 0.000 0.240 71 V C 2.071 178.012 176.094 -0.256 0.000 1.039 71 V CA 3.929 66.088 62.300 -0.236 0.000 0.998 71 V CB 0.213 31.816 31.823 -0.366 0.000 0.639 71 V HN -0.305 7.552 8.190 -0.339 0.130 0.451 72 Y N -4.608 115.460 120.300 -0.386 0.000 2.337 72 Y HA -0.139 4.028 4.550 -0.639 0.000 0.293 72 Y C 1.305 176.672 175.900 -0.888 0.000 1.123 72 Y CA 0.198 57.981 58.100 -0.529 0.000 1.201 72 Y CB -0.501 37.968 38.460 0.016 0.000 1.011 72 Y HN -0.849 7.074 8.280 -0.595 0.000 0.545 73 S N -2.449 112.931 115.700 -0.534 0.000 2.469 73 S HA -0.220 4.031 4.470 -0.365 0.000 0.238 73 S C 0.087 174.412 174.600 -0.458 0.000 0.998 73 S CA 1.218 59.124 58.200 -0.489 0.000 0.957 73 S CB 0.135 62.982 63.200 -0.588 0.000 0.764 73 S HN -0.499 7.431 8.310 -0.634 0.000 0.514 74 S N 2.161 117.587 115.700 -0.456 0.000 2.548 74 S HA 0.136 4.451 4.470 -0.258 0.000 0.277 74 S C -1.489 172.906 174.600 -0.342 0.000 1.315 74 S CA -1.452 56.559 58.200 -0.314 0.000 1.050 74 S CB 0.666 63.746 63.200 -0.200 0.000 0.918 74 S HN -0.803 7.184 8.310 -0.461 0.047 0.497 75 P HA -0.079 4.317 4.420 -0.039 0.000 0.221 75 P C -0.713 176.575 177.300 -0.020 0.000 1.150 75 P CA 1.147 64.203 63.100 -0.073 0.000 0.800 75 P CB 0.656 32.338 31.700 -0.031 0.000 0.787 76 E N -1.747 118.432 120.200 -0.036 0.000 2.281 76 E HA 0.124 4.507 4.350 0.054 0.000 0.262 76 E C -1.511 175.100 176.600 0.017 0.000 0.933 76 E CA -1.737 54.673 56.400 0.017 0.000 0.809 76 E CB 2.144 31.855 29.700 0.018 0.000 1.242 76 E HN -0.544 7.750 8.360 -0.066 0.027 0.418 77 N N -0.524 118.213 118.700 0.062 0.000 2.386 77 N HA -0.269 4.538 4.740 0.112 0.000 0.273 77 N C -0.853 174.692 175.510 0.057 0.000 1.331 77 N CA 0.874 53.973 53.050 0.082 0.000 0.891 77 N CB -0.466 38.075 38.487 0.091 0.000 1.139 77 N HN 0.193 8.616 8.380 0.071 0.000 0.487 78 L N 3.956 125.207 121.223 0.046 0.000 3.083 78 L HA 0.256 4.630 4.340 0.057 0.000 0.286 78 L C -0.459 176.451 176.870 0.067 0.000 1.307 78 L CA -1.184 53.685 54.840 0.050 0.000 0.897 78 L CB -0.203 41.872 42.059 0.026 0.000 1.306 78 L HN 0.099 8.354 8.230 0.042 0.000 0.569 79 T N 3.490 118.093 114.554 0.082 0.000 2.701 79 T HA -0.375 4.020 4.350 0.074 0.000 0.263 79 T C 1.000 175.768 174.700 0.115 0.000 1.040 79 T CA 5.183 67.340 62.100 0.096 0.000 1.147 79 T CB 0.067 69.003 68.868 0.113 0.000 0.865 79 T HN 0.443 9.163 8.240 0.087 -0.428 0.426 80 L N -3.143 118.150 121.223 0.116 0.000 1.971 80 L HA -0.320 4.117 4.340 0.161 0.000 0.215 80 L C 1.897 178.827 176.870 0.101 0.000 1.072 80 L CA 3.329 58.243 54.840 0.123 0.000 0.758 80 L CB -1.495 40.622 42.059 0.097 0.000 0.889 80 L HN -0.085 8.210 8.230 0.108 0.000 0.433 81 E N -0.859 119.389 120.200 0.080 0.000 2.204 81 E HA -0.416 3.952 4.350 0.029 0.000 0.195 81 E C 1.986 178.622 176.600 0.059 0.000 0.990 81 E CA 2.655 59.091 56.400 0.060 0.000 0.821 81 E CB -0.751 29.002 29.700 0.088 0.000 0.750 81 E HN -0.196 8.212 8.360 0.080 0.000 0.477 82 A N -0.221 122.666 122.820 0.111 0.000 1.865 82 A HA -0.305 4.176 4.320 0.268 0.000 0.217 82 A C 2.118 179.783 177.584 0.135 0.000 1.191 82 A CA 3.182 55.312 52.037 0.155 0.000 0.623 82 A CB -0.376 18.686 19.000 0.104 0.000 0.826 82 A HN -0.170 7.923 8.150 0.107 0.121 0.444 83 I N -3.549 117.082 120.570 0.101 0.000 2.585 83 I HA -0.355 3.865 4.170 0.084 0.000 0.254 83 I C 1.500 177.598 176.117 -0.031 0.000 1.129 83 I CA 2.681 64.015 61.300 0.056 0.000 1.455 83 I CB -0.535 37.505 38.000 0.067 0.000 1.111 83 I HN -0.495 7.779 8.210 0.107 0.000 0.433 84 K N 0.762 121.168 120.400 0.011 0.000 2.173 84 K HA -0.519 4.039 4.320 0.056 -0.205 0.207 84 K C 2.214 178.735 176.600 -0.132 0.000 1.046 84 K CA 3.917 60.205 56.287 0.001 0.000 0.929 84 K CB -0.387 32.137 32.500 0.039 0.000 0.720 84 K HN -0.143 8.143 8.250 0.061 0.000 0.453 85 Q N -1.712 117.952 119.800 -0.227 0.000 2.137 85 Q HA -0.208 3.916 4.340 -0.360 0.000 0.198 85 Q C 2.105 177.803 176.000 -0.504 0.000 0.960 85 Q CA 2.551 58.107 55.803 -0.412 0.000 0.847 85 Q CB -0.225 27.990 28.738 -0.871 0.000 0.915 85 Q HN -0.563 7.580 8.270 -0.173 0.023 0.448 86 L N -0.319 120.597 121.223 -0.512 0.000 2.056 86 L HA -0.260 2.879 4.340 -2.001 0.000 0.207 86 L C 1.510 178.077 176.870 -0.504 0.000 1.078 86 L CA 2.993 57.274 54.840 -0.931 0.000 0.749 86 L CB -0.419 41.397 42.059 -0.405 0.000 0.901 86 L HN -0.712 7.278 8.230 -0.209 0.115 0.433 87 E N -0.936 119.087 120.200 -0.295 0.000 2.150 87 E HA -0.252 3.980 4.350 -0.196 0.000 0.193 87 E C 2.605 179.090 176.600 -0.191 0.000 0.985 87 E CA 2.274 58.548 56.400 -0.210 0.000 0.814 87 E CB -0.895 28.700 29.700 -0.175 0.000 0.752 87 E HN 0.778 8.878 8.360 -0.243 0.114 0.466 88 D N -0.603 119.670 120.400 -0.210 0.000 2.178 88 D HA -0.252 4.319 4.640 -0.115 0.000 0.201 88 D C 1.141 177.341 176.300 -0.167 0.000 0.980 88 D CA 2.843 56.745 54.000 -0.163 0.000 0.842 88 D CB 0.177 40.873 40.800 -0.172 0.000 0.948 88 D HN -0.566 7.547 8.370 -0.244 0.110 0.472 89 L N -2.464 118.605 121.223 -0.256 0.000 2.200 89 L HA 0.139 4.405 4.340 -0.122 0.000 0.200 89 L C 1.649 178.437 176.870 -0.137 0.000 1.072 89 L CA 1.870 56.589 54.840 -0.202 0.000 0.787 89 L CB 1.329 43.177 42.059 -0.352 0.000 0.957 89 L HN -0.720 7.144 8.230 -0.373 0.143 0.459 90 T N -3.864 110.584 114.554 -0.177 0.000 2.995 90 T HA -0.077 4.273 4.350 0.001 0.000 0.269 90 T C 1.344 176.016 174.700 -0.047 0.000 1.091 90 T CA 1.393 63.453 62.100 -0.067 0.000 1.128 90 T CB 0.708 69.524 68.868 -0.087 0.000 0.891 90 T HN 0.324 8.275 8.240 -0.284 0.118 0.492 91 G N 2.566 111.312 108.800 -0.091 0.000 2.198 91 G HA2 -0.277 3.731 3.960 -0.084 0.000 0.260 91 G HA3 -0.277 3.653 3.960 -0.051 0.000 0.260 91 G C 0.240 175.090 174.900 -0.083 0.000 1.025 91 G CA 1.163 46.218 45.100 -0.075 0.000 0.769 91 G HN 0.239 8.295 8.290 -0.134 0.153 0.507 92 L N -5.613 115.547 121.223 -0.104 0.000 2.609 92 L HA 0.222 4.495 4.340 -0.110 0.000 0.230 92 L C -0.313 176.461 176.870 -0.160 0.000 1.087 92 L CA -1.124 53.644 54.840 -0.119 0.000 0.874 92 L CB 0.683 42.677 42.059 -0.109 0.000 1.114 92 L HN -0.996 7.141 8.230 -0.115 0.024 0.488 93 E N -1.657 118.430 120.200 -0.188 0.000 7.516 93 E HA -0.372 4.029 4.350 -0.301 -0.232 0.417 93 E C -0.961 175.376 176.600 -0.438 0.000 0.487 93 E CA 0.900 57.119 56.400 -0.302 0.000 0.890 93 E CB -0.066 29.510 29.700 -0.207 0.000 0.951 93 E HN -0.133 8.128 8.360 -0.166 0.000 0.265 94 L N -2.649 118.199 121.223 -0.624 0.000 4.269 94 L HA 0.571 4.724 4.340 -0.480 -0.101 0.423 94 L C 0.740 177.381 176.870 -0.382 0.000 1.158 94 L CA 0.162 54.716 54.840 -0.478 0.000 1.472 94 L CB -0.602 41.305 42.059 -0.252 0.000 1.521 94 L HN 0.422 8.529 8.230 -0.689 -0.290 0.603 95 H N 1.851 120.905 119.070 -0.026 0.000 2.472 95 H HA -0.323 4.263 4.556 0.049 0.000 0.296 95 H C 1.214 176.590 175.328 0.081 0.000 1.120 95 H CA 3.081 59.147 56.048 0.029 0.000 1.250 95 H CB -0.929 28.840 29.762 0.011 0.000 1.366 95 H HN -0.472 7.239 8.280 -1.279 -0.198 0.524 96 E N -1.813 118.524 120.200 0.228 0.000 2.651 96 E HA 0.148 4.840 4.350 0.341 -0.137 0.208 96 E C -1.316 175.147 176.600 -0.228 0.000 0.997 96 E CA -0.717 55.804 56.400 0.200 0.000 1.020 96 E CB 0.037 29.881 29.700 0.240 0.000 1.052 96 E HN -0.033 8.308 8.360 0.033 0.039 0.465 97 G N -2.851 105.601 108.800 -0.579 0.000 2.146 97 G HA2 -0.102 1.844 3.960 -3.356 0.000 0.261 97 G HA3 -0.102 3.023 3.960 -1.392 0.000 0.261 97 G C -2.631 171.863 174.900 -0.676 0.000 1.745 97 G CA 0.378 44.583 45.100 -1.492 0.000 0.905 97 G HN 0.153 8.089 8.290 -0.262 0.196 0.746 98 G N 0.513 109.069 108.800 -0.407 0.000 2.927 98 G HA2 -0.101 3.768 3.960 -0.152 0.000 0.233 98 G HA3 -0.101 3.772 3.960 -0.145 0.000 0.233 98 G C -2.866 172.097 174.900 0.104 0.000 3.757 98 G CA -0.075 44.951 45.100 -0.124 0.000 0.546 98 G HN -0.216 7.859 8.290 -0.359 0.000 0.384 99 P HA 0.502 5.082 4.420 0.267 0.000 0.195 99 P C -1.425 175.999 177.300 0.206 0.000 1.172 99 P CA 0.702 63.989 63.100 0.311 0.000 0.850 99 P CB -0.758 31.289 31.700 0.578 0.000 0.699 100 P HA -0.073 4.445 4.420 0.162 0.000 0.225 100 P C -0.214 177.155 177.300 0.115 0.000 1.148 100 P CA 0.922 64.117 63.100 0.160 0.000 0.779 100 P CB -0.618 31.172 31.700 0.149 0.000 0.780 101 A N -1.743 121.126 122.820 0.081 0.000 3.709 101 A HA -0.186 4.122 4.320 -0.020 0.000 0.278 101 A C 0.148 177.748 177.584 0.026 0.000 2.267 101 A CA 1.035 53.079 52.037 0.013 0.000 1.477 101 A CB -2.293 16.696 19.000 -0.020 0.000 0.683 101 A HN 0.033 8.242 8.150 0.105 0.005 0.538 102 L N -7.394 113.871 121.223 0.070 0.000 4.659 102 L HA -0.586 3.992 4.340 0.346 -0.029 0.450 102 L C 0.949 177.917 176.870 0.163 0.000 1.075 102 L CA 1.637 56.585 54.840 0.180 0.000 0.935 102 L CB -2.499 39.593 42.059 0.055 0.000 1.723 102 L HN 0.671 8.899 8.230 0.067 0.042 1.053 103 V N -1.290 118.675 119.914 0.086 0.000 2.324 103 V HA -0.478 3.648 4.120 0.009 0.000 0.250 103 V C 1.689 177.835 176.094 0.087 0.000 1.060 103 V CA 4.226 66.559 62.300 0.056 0.000 1.042 103 V CB -0.576 31.282 31.823 0.059 0.000 0.650 103 V HN -0.203 7.926 8.190 0.072 0.104 0.450 104 I N -4.625 116.017 120.570 0.120 0.000 2.406 104 I HA -0.303 3.911 4.170 0.072 0.000 0.249 104 I C 0.930 177.126 176.117 0.132 0.000 1.122 104 I CA 2.961 64.325 61.300 0.108 0.000 1.431 104 I CB -0.219 37.850 38.000 0.115 0.000 1.087 104 I HN -0.991 7.300 8.210 0.129 -0.003 0.424 105 W N 0.909 122.216 121.300 0.011 0.000 2.358 105 W HA -0.379 4.299 4.660 0.030 0.000 0.303 105 W C 1.758 178.277 176.519 0.001 0.000 1.208 105 W CA 4.160 61.512 57.345 0.011 0.000 1.274 105 W CB 0.361 29.821 29.460 0.000 0.000 1.138 105 W HN -0.492 7.776 8.180 0.333 0.112 0.515 106 N N -2.222 116.662 118.700 0.307 0.000 2.354 106 N HA -0.202 4.623 4.740 0.141 0.000 0.179 106 N C 0.971 176.481 175.510 0.000 0.000 1.021 106 N CA 2.922 56.069 53.050 0.162 0.000 0.887 106 N CB 0.632 39.235 38.487 0.194 0.000 0.974 106 N HN 0.187 8.662 8.380 0.346 0.113 0.437 107 I N -1.522 119.024 120.570 -0.041 0.000 3.620 107 I HA -0.219 3.821 4.170 -0.217 0.000 0.305 107 I C 0.357 176.294 176.117 -0.300 0.000 1.243 107 I CA 0.241 61.429 61.300 -0.186 0.000 1.196 107 I CB -1.437 36.507 38.000 -0.093 0.000 1.004 107 I HN -0.641 7.574 8.210 0.009 0.000 0.487 108 K N 0.382 120.676 120.400 -0.177 0.000 2.090 108 K HA -0.484 3.901 4.320 -0.057 -0.100 0.218 108 K C 1.273 177.844 176.600 -0.049 0.000 1.055 108 K CA 3.385 59.605 56.287 -0.112 0.000 0.941 108 K CB -0.724 31.658 32.500 -0.197 0.000 0.722 108 K HN -0.609 7.418 8.250 -0.178 0.116 0.458 109 H N -4.916 114.152 119.070 -0.004 0.000 2.457 109 H HA -0.170 4.401 4.556 0.025 0.000 0.297 109 H C 0.933 176.292 175.328 0.053 0.000 1.092 109 H CA 1.978 58.041 56.048 0.025 0.000 1.309 109 H CB -0.059 29.715 29.762 0.018 0.000 1.382 109 H HN -0.081 8.356 8.280 0.261 0.000 0.535 110 L N -2.708 118.321 121.223 -0.323 0.000 2.388 110 L HA 0.032 4.369 4.340 -0.005 0.000 0.209 110 L C 1.418 178.252 176.870 -0.059 0.000 1.061 110 L CA 0.063 54.838 54.840 -0.109 0.000 0.834 110 L CB -0.477 41.511 42.059 -0.118 0.000 1.029 110 L HN 0.168 7.847 8.230 -0.692 0.136 0.473 111 L N 0.238 121.401 121.223 -0.100 0.000 1.946 111 L HA -0.093 4.235 4.340 -0.020 0.000 0.213 111 L C 0.960 177.824 176.870 -0.010 0.000 1.149 111 L CA 0.213 55.029 54.840 -0.040 0.000 0.910 111 L CB -0.334 41.694 42.059 -0.050 0.000 0.939 111 L HN 0.369 8.363 8.230 -0.212 0.109 0.501 112 H N -0.353 118.654 119.070 -0.106 0.000 2.345 112 H HA -0.296 4.202 4.556 -0.096 0.000 0.315 112 H C -1.337 173.957 175.328 -0.056 0.000 0.689 112 H CA 1.399 57.389 56.048 -0.096 0.000 1.172 112 H CB -0.733 28.952 29.762 -0.128 0.000 1.405 112 H HN 0.179 8.478 8.280 0.032 0.000 0.588 113 T N 2.652 117.061 114.554 -0.243 0.000 2.888 113 T HA 0.052 4.291 4.350 -0.185 0.000 0.283 113 T C -0.888 173.642 174.700 -0.283 0.000 1.013 113 T CA -1.759 60.214 62.100 -0.211 0.000 0.938 113 T CB 2.031 70.842 68.868 -0.096 0.000 1.298 113 T HN -0.553 7.597 8.240 -0.151 -0.000 0.580 114 G N 1.480 110.174 108.800 -0.176 0.000 2.367 114 G HA2 0.013 3.859 3.960 -0.190 0.000 0.282 114 G HA3 0.013 3.911 3.960 -0.102 0.000 0.282 114 G C -1.535 173.288 174.900 -0.128 0.000 1.140 114 G CA 0.236 45.246 45.100 -0.151 0.000 1.088 114 G HN 0.296 8.513 8.290 -0.122 0.000 0.431 115 I N 4.192 124.681 120.570 -0.135 0.000 2.460 115 I HA 0.754 5.039 4.170 -0.106 -0.178 0.298 115 I C 0.319 176.385 176.117 -0.085 0.000 0.989 115 I CA -3.709 57.531 61.300 -0.101 0.000 1.173 115 I CB 1.132 39.087 38.000 -0.076 0.000 1.338 115 I HN -0.545 7.565 8.210 -0.166 0.000 0.456 116 G N 5.735 114.470 108.800 -0.108 0.000 3.085 116 G HA2 0.604 4.530 3.960 -0.058 0.000 0.264 116 G HA3 0.604 4.712 3.960 -0.086 -0.200 0.264 116 G C -2.123 172.707 174.900 -0.116 0.000 1.206 116 G CA -0.171 44.874 45.100 -0.090 0.000 0.809 116 G HN 0.586 8.789 8.290 -0.145 0.000 0.592 117 T N -0.088 114.414 114.554 -0.088 0.000 2.887 117 T HA 0.325 4.604 4.350 -0.118 0.000 0.292 117 T C 0.043 174.739 174.700 -0.007 0.000 1.087 117 T CA -1.809 60.249 62.100 -0.070 0.000 1.009 117 T CB 3.025 71.883 68.868 -0.018 0.000 1.203 117 T HN -0.112 7.999 8.240 -0.057 0.095 0.518 118 A N 2.583 125.466 122.820 0.106 0.000 1.948 118 A HA -0.212 4.522 4.320 0.690 0.000 0.220 118 A C 0.754 178.460 177.584 0.203 0.000 1.177 118 A CA 2.541 54.797 52.037 0.364 0.000 0.636 118 A CB -0.601 18.623 19.000 0.374 0.000 0.815 118 A HN 0.431 8.625 8.150 0.074 0.000 0.449 119 S N -3.175 112.590 115.700 0.108 0.000 2.382 119 S HA -0.207 4.304 4.470 0.068 0.000 0.228 119 S C 0.335 174.968 174.600 0.054 0.000 1.027 119 S CA 2.483 60.724 58.200 0.068 0.000 0.991 119 S CB 0.318 63.544 63.200 0.044 0.000 0.823 119 S HN 0.163 8.513 8.310 0.087 0.012 0.469 120 R N 0.472 120.997 120.500 0.042 0.000 2.363 120 R HA 0.495 4.848 4.340 0.022 0.000 0.297 120 R C -2.583 173.723 176.300 0.008 0.000 1.208 120 R CA -3.360 52.752 56.100 0.020 0.000 1.121 120 R CB 1.737 32.040 30.300 0.005 0.000 1.124 120 R HN -0.595 7.579 8.270 0.038 0.119 0.561 121 P HA 0.056 4.473 4.420 -0.006 0.000 0.271 121 P C -1.216 176.068 177.300 -0.027 0.000 1.220 121 P CA -0.356 62.755 63.100 0.018 0.000 0.768 121 P CB 0.638 32.375 31.700 0.062 0.000 0.848 122 S N 2.801 118.462 115.700 -0.065 0.000 2.971 122 S HA 0.208 4.655 4.470 -0.038 0.000 0.320 122 S C -0.045 174.522 174.600 -0.054 0.000 1.111 122 S CA -1.771 56.394 58.200 -0.058 0.000 0.870 122 S CB 2.905 66.059 63.200 -0.075 0.000 1.331 122 S HN -0.414 7.830 8.310 -0.111 0.000 0.635 123 E N -0.073 120.098 120.200 -0.049 0.000 2.085 123 E HA -0.208 4.143 4.350 0.002 0.000 0.194 123 E C 0.485 177.070 176.600 -0.025 0.000 0.994 123 E CA 2.424 58.811 56.400 -0.023 0.000 0.801 123 E CB 0.610 30.290 29.700 -0.034 0.000 0.743 123 E HN -0.253 7.995 8.360 -0.058 0.077 0.453 124 V N -6.568 113.305 119.914 -0.069 0.000 2.823 124 V HA 0.284 4.362 4.120 -0.070 0.000 0.312 124 V C -2.641 173.317 176.094 -0.226 0.000 1.072 124 V CA -2.423 59.818 62.300 -0.098 0.000 0.937 124 V CB 2.619 34.414 31.823 -0.046 0.000 1.013 124 V HN -0.025 8.109 8.190 -0.084 0.005 0.430 125 C N 2.636 121.682 119.300 -0.424 0.000 2.779 125 C HA 0.289 4.478 4.460 -0.452 0.000 0.314 125 C C -0.840 173.739 174.990 -0.686 0.000 1.231 125 C CA -2.307 56.285 59.018 -0.710 0.000 1.652 125 C CB 3.264 30.127 27.740 -1.461 0.000 2.198 125 C HN -0.105 7.887 8.230 -0.398 0.000 0.483 126 V N 0.104 119.705 119.914 -0.522 0.000 3.743 126 V HA 0.292 4.279 4.120 -0.222 0.000 0.274 126 V C -0.436 175.482 176.094 -0.292 0.000 1.001 126 V CA -1.122 60.999 62.300 -0.297 0.000 0.890 126 V CB 0.686 32.420 31.823 -0.148 0.000 1.225 126 V HN -0.190 7.724 8.190 -0.459 0.000 0.411 127 V N -1.020 118.829 119.914 -0.109 0.000 3.960 127 V HA -0.269 3.859 4.120 -0.037 -0.030 0.274 127 V C -0.042 176.139 176.094 0.145 0.000 0.973 127 V CA 0.243 62.533 62.300 -0.017 0.000 0.981 127 V CB 0.519 32.311 31.823 -0.052 0.000 1.222 127 V HN -0.310 7.825 8.190 -0.091 0.000 0.437 128 D N -2.249 118.209 120.400 0.096 0.000 2.628 128 D HA -0.099 4.711 4.640 0.283 0.000 0.258 128 D C 0.501 176.857 176.300 0.094 0.000 1.165 128 D CA 0.893 54.977 54.000 0.140 0.000 0.991 128 D CB 0.436 41.281 40.800 0.076 0.000 1.104 128 D HN 0.147 8.528 8.370 0.018 0.000 0.438 129 G N -1.446 107.382 108.800 0.047 0.000 2.200 129 G HA2 -0.310 3.662 3.960 0.020 0.000 0.268 129 G HA3 -0.310 3.669 3.960 0.031 0.000 0.268 129 G C -1.198 173.727 174.900 0.041 0.000 0.986 129 G CA 1.005 46.125 45.100 0.033 0.000 0.677 129 G HN 0.092 8.401 8.290 0.031 0.000 0.532 130 T N -1.795 112.794 114.554 0.057 0.000 2.907 130 T HA 0.119 4.493 4.350 0.039 0.000 0.290 130 T C -1.390 173.330 174.700 0.034 0.000 1.066 130 T CA -1.741 60.390 62.100 0.052 0.000 1.012 130 T CB 2.048 70.968 68.868 0.086 0.000 1.184 130 T HN -0.824 7.334 8.240 0.070 0.124 0.522 131 D N 4.039 124.449 120.400 0.017 0.000 2.600 131 D HA 0.016 4.652 4.640 -0.007 0.000 0.226 131 D C -0.889 175.393 176.300 -0.030 0.000 1.119 131 D CA 1.040 55.037 54.000 -0.005 0.000 1.051 131 D CB -0.729 40.067 40.800 -0.006 0.000 1.106 131 D HN 0.282 8.665 8.370 0.020 0.000 0.491 132 M N 1.856 121.437 119.600 -0.032 0.000 2.727 132 M HA 0.408 4.934 4.480 -0.173 -0.150 0.300 132 M C -1.171 175.028 176.300 -0.168 0.000 1.246 132 M CA -0.931 54.293 55.300 -0.125 0.000 0.835 132 M CB 4.299 36.875 32.600 -0.040 0.000 1.755 132 M HN 0.081 8.334 8.290 0.000 0.037 0.473 133 C N -3.315 115.758 119.300 -0.379 0.000 3.311 133 C HA 0.393 4.804 4.460 -0.171 -0.054 0.366 133 C C 0.774 175.450 174.990 -0.524 0.000 1.694 133 C CA -2.525 56.305 59.018 -0.313 0.000 1.244 133 C CB 2.284 29.889 27.740 -0.224 0.000 2.038 133 C HN 0.793 9.071 8.230 -0.560 -0.384 0.436 134 L N 0.569 121.563 121.223 -0.382 0.000 2.011 134 L HA -0.380 3.766 4.340 -0.402 -0.047 0.225 134 L C 1.701 178.352 176.870 -0.366 0.000 1.084 134 L CA 3.693 58.229 54.840 -0.507 0.000 0.791 134 L CB -0.720 40.889 42.059 -0.750 0.000 0.898 134 L HN 0.480 8.477 8.230 -0.305 0.050 0.440 135 A N -4.373 118.344 122.820 -0.173 0.000 2.119 135 A HA -0.287 4.511 4.320 0.798 0.000 0.217 135 A C 1.958 179.486 177.584 -0.093 0.000 1.153 135 A CA 2.078 54.237 52.037 0.204 0.000 0.692 135 A CB -0.664 18.422 19.000 0.143 0.000 0.799 135 A HN 0.048 8.057 8.150 -0.235 0.000 0.458 136 D N -2.421 117.618 120.400 -0.601 0.000 2.149 136 D HA -0.186 4.255 4.640 -0.332 0.000 0.198 136 D C -0.334 175.447 176.300 -0.864 0.000 0.990 136 D CA 3.740 57.264 54.000 -0.794 0.000 0.839 136 D CB 0.884 40.913 40.800 -1.286 0.000 0.948 136 D HN -0.225 7.561 8.370 -0.721 0.151 0.460 137 F N -7.787 111.998 119.950 -0.276 0.000 2.664 137 F HA 0.135 4.232 4.527 -0.717 0.000 0.317 137 F C -2.331 173.472 175.800 0.004 0.000 1.108 137 F CA -2.180 55.624 58.000 -0.327 0.000 0.957 137 F CB 1.544 40.382 39.000 -0.271 0.000 1.365 137 F HN -0.956 6.312 8.300 -1.702 0.010 0.475 138 H N -0.354 119.078 119.070 0.604 0.000 2.439 138 H HA 0.419 5.342 4.556 0.611 0.000 0.230 138 H C -1.889 173.566 175.328 0.212 0.000 1.420 138 H CA -1.805 54.516 56.048 0.455 0.000 1.305 138 H CB 0.157 30.092 29.762 0.288 0.000 1.667 138 H HN 0.333 8.873 8.280 0.433 0.000 0.515 139 A N -2.980 120.056 122.820 0.360 0.000 2.479 139 A HA 0.677 5.226 4.320 0.036 -0.208 0.297 139 A C -2.151 175.609 177.584 0.293 0.000 0.967 139 A CA -0.006 52.068 52.037 0.062 0.000 0.606 139 A CB 2.763 21.423 19.000 -0.566 0.000 1.382 139 A HN -0.304 8.177 8.150 0.550 0.000 0.457 140 G N -3.331 105.699 108.800 0.384 0.000 2.341 140 G HA2 0.170 4.319 3.960 0.326 0.000 0.293 140 G HA3 0.170 4.414 3.960 0.325 -0.089 0.293 140 G C -3.002 172.185 174.900 0.478 0.000 1.298 140 G CA 0.609 45.948 45.100 0.399 0.000 0.868 140 G HN -0.369 8.158 8.290 0.396 0.000 0.540 141 I N -0.722 120.008 120.570 0.266 0.000 2.355 141 I HA 0.442 4.417 4.170 -0.565 -0.144 0.288 141 I C -1.800 174.330 176.117 0.022 0.000 0.999 141 I CA -0.985 60.297 61.300 -0.031 0.000 1.163 141 I CB 1.491 39.576 38.000 0.142 0.000 1.316 141 I HN -0.086 8.217 8.210 0.156 0.000 0.454 142 F N 5.810 125.582 119.950 -0.297 0.000 2.436 142 F HA 0.286 4.946 4.527 -0.005 -0.136 0.340 142 F C -1.025 174.728 175.800 -0.079 0.000 1.113 142 F CA -2.020 55.938 58.000 -0.070 0.000 1.022 142 F CB 2.655 41.713 39.000 0.097 0.000 1.128 142 F HN -0.099 8.182 8.300 -0.032 0.000 0.466 143 L N 3.476 124.796 121.223 0.162 0.000 2.312 143 L HA 0.114 4.547 4.340 0.155 0.000 0.287 143 L C -0.585 176.393 176.870 0.180 0.000 1.091 143 L CA -0.888 54.046 54.840 0.157 0.000 0.846 143 L CB -1.496 40.646 42.059 0.140 0.000 1.219 143 L HN 0.984 9.179 8.230 0.117 0.106 0.439 144 K N 5.329 125.819 120.400 0.150 0.000 2.248 144 K HA -0.013 4.417 4.320 0.184 0.000 0.281 144 K C 0.044 176.734 176.600 0.151 0.000 1.054 144 K CA -0.412 55.956 56.287 0.134 0.000 0.903 144 K CB 1.427 33.929 32.500 0.003 0.000 1.077 144 K HN -0.530 7.783 8.250 0.104 0.000 0.474 145 G N 4.420 113.305 108.800 0.143 0.000 2.582 145 G HA2 -0.452 3.586 3.960 0.131 0.000 0.300 145 G HA3 -0.452 3.612 3.960 0.174 0.000 0.300 145 G C -1.710 173.311 174.900 0.201 0.000 1.300 145 G CA 0.107 45.304 45.100 0.161 0.000 0.959 145 G HN 0.253 8.623 8.290 0.134 0.000 0.548 146 Q N 2.466 122.402 119.800 0.225 0.000 2.312 146 Q HA 0.062 4.530 4.340 0.214 0.000 0.263 146 Q C -0.213 175.942 176.000 0.259 0.000 0.995 146 Q CA -0.552 55.381 55.803 0.216 0.000 0.853 146 Q CB 1.340 30.171 28.738 0.154 0.000 1.300 146 Q HN 0.123 8.536 8.270 0.238 0.000 0.448 147 E N 2.707 123.125 120.200 0.364 0.000 2.360 147 E HA -0.360 4.556 4.350 0.943 0.000 0.238 147 E C -2.386 174.371 176.600 0.263 0.000 1.186 147 E CA 0.693 57.435 56.400 0.570 0.000 0.719 147 E CB -0.482 29.396 29.700 0.298 0.000 1.236 147 E HN 0.416 8.992 8.360 0.360 0.000 0.386 148 H N -1.924 117.199 119.070 0.088 0.000 2.934 148 H HA 0.195 4.480 4.556 -0.452 0.000 0.340 148 H C -2.342 172.692 175.328 -0.490 0.000 1.008 148 H CA -0.841 55.023 56.048 -0.307 0.000 1.317 148 H CB 3.534 33.253 29.762 -0.072 0.000 1.670 148 H HN -0.280 8.237 8.280 0.396 0.000 0.516 149 A N 4.800 127.242 122.820 -0.629 0.000 2.317 149 A HA 0.441 4.675 4.320 -0.143 0.000 0.327 149 A C -2.321 175.226 177.584 -0.063 0.000 1.178 149 A CA -1.761 50.109 52.037 -0.278 0.000 0.817 149 A CB 2.810 21.663 19.000 -0.244 0.000 1.189 149 A HN 0.326 7.986 8.150 -0.817 0.000 0.489 150 V N -5.011 114.742 119.914 -0.268 0.000 3.007 150 V HA 0.665 5.061 4.120 0.093 -0.220 0.311 150 V C -2.119 173.635 176.094 -0.568 0.000 1.120 150 V CA -2.884 59.296 62.300 -0.201 0.000 0.980 150 V CB 3.322 34.933 31.823 -0.354 0.000 1.033 150 V HN -0.485 7.413 8.190 -0.488 0.000 0.429 151 F N 0.092 120.082 119.950 0.067 0.000 2.607 151 F HA 0.796 5.691 4.527 0.300 -0.188 0.322 151 F C -1.197 174.687 175.800 0.139 0.000 1.176 151 F CA -1.189 56.934 58.000 0.205 0.000 0.977 151 F CB 4.013 43.178 39.000 0.276 0.000 1.242 151 F HN 0.270 8.721 8.300 0.251 0.000 0.465 152 A N 1.145 124.110 122.820 0.242 0.000 2.309 152 A HA 0.314 4.689 4.320 0.092 0.000 0.317 152 A C -2.178 175.447 177.584 0.069 0.000 1.134 152 A CA -2.019 50.107 52.037 0.148 0.000 0.866 152 A CB 3.294 22.382 19.000 0.146 0.000 1.329 152 A HN 0.311 8.618 8.150 0.262 0.000 0.477 153 C N -1.738 117.577 119.300 0.024 0.000 3.199 153 C HA 0.285 4.817 4.460 -0.100 -0.133 0.392 153 C C -0.825 174.172 174.990 0.012 0.000 1.050 153 C CA -0.744 58.198 59.018 -0.127 0.000 1.222 153 C CB 2.746 30.202 27.740 -0.473 0.000 1.595 153 C HN 0.468 8.636 8.230 0.093 0.118 0.560 154 V N 9.466 129.392 119.914 0.020 0.000 2.441 154 V HA -0.222 3.954 4.120 -0.208 -0.181 0.279 154 V C 0.017 176.021 176.094 -0.150 0.000 0.990 154 V CA 1.978 64.152 62.300 -0.210 0.000 1.116 154 V CB -0.170 31.265 31.823 -0.647 0.000 0.977 154 V HN 0.218 8.392 8.190 0.142 0.101 0.470 155 T N 5.889 120.358 114.554 -0.143 0.000 2.865 155 T HA 0.473 4.817 4.350 -0.165 -0.093 0.302 155 T C 1.381 175.922 174.700 -0.265 0.000 1.078 155 T CA -1.693 60.283 62.100 -0.206 0.000 0.942 155 T CB 1.561 70.274 68.868 -0.259 0.000 1.387 155 T HN 0.921 9.042 8.240 -0.055 0.086 0.557 156 S N 0.435 115.973 115.700 -0.270 0.000 2.442 156 S HA -0.230 4.120 4.470 -0.200 0.000 0.236 156 S C 0.506 174.914 174.600 -0.319 0.000 1.007 156 S CA 2.402 60.455 58.200 -0.246 0.000 0.965 156 S CB -0.374 62.704 63.200 -0.203 0.000 0.773 156 S HN 0.529 8.641 8.310 -0.258 0.043 0.504 157 N N -1.393 116.995 118.700 -0.521 0.000 2.280 157 N HA 0.088 4.620 4.740 -0.348 0.000 0.192 157 N C -0.705 174.611 175.510 -0.323 0.000 1.109 157 N CA -0.508 52.191 53.050 -0.586 0.000 0.855 157 N CB 0.664 38.336 38.487 -1.357 0.000 0.974 157 N HN -0.639 7.322 8.380 -0.626 0.044 0.482 158 G N -1.207 107.398 108.800 -0.326 0.000 2.447 158 G HA2 -0.178 3.308 3.960 -0.791 0.000 0.220 158 G HA3 -0.178 3.544 3.960 -0.396 0.000 0.220 158 G C -1.593 173.225 174.900 -0.137 0.000 1.261 158 G CA -0.608 44.223 45.100 -0.450 0.000 1.000 158 G HN -0.046 7.822 8.290 -0.368 0.202 0.515 159 W N 1.617 122.993 121.300 0.127 0.000 2.804 159 W HA -0.167 4.547 4.660 0.089 0.000 0.360 159 W C -1.463 175.212 176.519 0.259 0.000 1.386 159 W CA 0.429 57.857 57.345 0.139 0.000 1.407 159 W CB -1.585 27.923 29.460 0.081 0.000 1.534 159 W HN 0.127 7.837 8.180 -0.783 0.000 0.552 160 Y N 4.248 124.633 120.300 0.141 0.000 2.391 160 Y HA 0.443 5.307 4.550 0.252 -0.162 0.341 160 Y C -1.288 174.608 175.900 -0.007 0.000 0.965 160 Y CA -0.791 57.376 58.100 0.112 0.000 1.067 160 Y CB 4.267 42.729 38.460 0.004 0.000 1.199 160 Y HN -0.001 8.381 8.280 0.341 0.103 0.450 161 A N 3.046 125.840 122.820 -0.042 0.000 2.325 161 A HA 0.511 4.835 4.320 -0.054 -0.036 0.333 161 A C -2.120 175.108 177.584 -0.593 0.000 1.155 161 A CA -1.975 49.923 52.037 -0.231 0.000 0.814 161 A CB 3.000 21.943 19.000 -0.095 0.000 1.206 161 A HN 1.226 9.374 8.150 -0.003 0.000 0.482 162 I N 2.061 122.455 120.570 -0.292 0.000 2.313 162 I HA 0.106 4.362 4.170 -0.076 -0.132 0.286 162 I C -1.218 174.921 176.117 0.037 0.000 1.091 162 I CA -0.448 60.753 61.300 -0.166 0.000 1.216 162 I CB -0.056 37.714 38.000 -0.383 0.000 1.434 162 I HN -0.062 8.089 8.210 -0.098 0.000 0.487 163 D N 7.775 128.116 120.400 -0.098 0.000 2.295 163 D HA 0.039 4.783 4.640 0.173 0.000 0.248 163 D C 0.219 176.634 176.300 0.191 0.000 1.154 163 D CA -0.491 53.574 54.000 0.108 0.000 0.857 163 D CB 2.123 43.026 40.800 0.171 0.000 1.117 163 D HN -0.536 7.559 8.370 -0.458 0.000 0.468 164 D N 5.752 126.297 120.400 0.241 0.000 5.591 164 D HA -0.593 4.267 4.640 0.368 0.000 0.357 164 D C 1.209 177.624 176.300 0.192 0.000 1.674 164 D CA 4.114 58.268 54.000 0.256 0.000 1.017 164 D CB 0.068 40.970 40.800 0.170 0.000 0.725 164 D HN 0.449 8.968 8.370 0.248 0.000 0.843 165 E N -2.663 117.609 120.200 0.119 0.000 2.085 165 E HA -0.232 4.148 4.350 0.050 0.000 0.194 165 E C -0.090 176.505 176.600 -0.008 0.000 0.994 165 E CA 1.839 58.274 56.400 0.059 0.000 0.801 165 E CB 0.525 30.256 29.700 0.052 0.000 0.743 165 E HN 0.587 9.017 8.360 0.113 -0.003 0.453 166 D N -5.360 115.043 120.400 0.005 0.000 2.725 166 D HA 0.031 4.356 4.640 -0.527 0.000 0.292 166 D C -2.131 174.138 176.300 -0.052 0.000 1.288 166 D CA -1.184 52.698 54.000 -0.196 0.000 0.784 166 D CB 1.158 41.907 40.800 -0.085 0.000 1.308 166 D HN -0.112 8.314 8.370 0.094 0.000 0.429 167 F N -1.840 118.042 119.950 -0.113 0.000 2.410 167 F HA 0.717 5.160 4.527 -0.486 -0.207 0.349 167 F C 0.201 175.977 175.800 -0.040 0.000 1.117 167 F CA -2.916 54.948 58.000 -0.227 0.000 1.104 167 F CB 0.351 39.272 39.000 -0.131 0.000 1.122 167 F HN -0.052 7.905 8.300 -0.571 0.000 0.483 168 Y N -0.324 120.125 120.300 0.248 0.000 2.615 168 Y HA 0.519 5.153 4.550 0.138 0.000 0.341 168 Y C -3.345 172.352 175.900 -0.339 0.000 1.089 168 Y CA -3.961 54.173 58.100 0.055 0.000 1.049 168 Y CB 0.317 38.788 38.460 0.018 0.000 1.296 168 Y HN 0.596 8.417 8.280 -0.766 0.000 0.470 169 P HA -0.022 3.290 4.420 -2.066 -0.131 0.269 169 P C -1.998 175.331 177.300 0.048 0.000 1.263 169 P CA 0.440 62.928 63.100 -1.019 0.000 0.813 169 P CB -0.590 30.638 31.700 -0.786 0.000 0.868 170 W N 5.271 126.516 121.300 -0.091 0.000 3.033 170 W HA 0.162 4.777 4.660 -0.076 0.000 0.336 170 W C -1.703 174.829 176.519 0.022 0.000 1.173 170 W CA -0.912 56.427 57.345 -0.010 0.000 1.185 170 W CB 4.300 33.830 29.460 0.116 0.000 1.425 170 W HN 0.090 8.254 8.180 0.152 0.108 0.536 171 T N -0.145 114.392 114.554 -0.029 0.000 2.929 171 T HA 0.321 4.751 4.350 0.132 0.000 0.284 171 T C -1.226 173.582 174.700 0.181 0.000 1.014 171 T CA -3.295 58.803 62.100 -0.003 0.000 1.051 171 T CB 0.594 69.311 68.868 -0.252 0.000 1.028 171 T HN -0.001 8.034 8.240 -0.342 0.000 0.485 172 P HA 0.097 5.138 4.420 1.035 0.000 0.243 172 P C -1.632 176.120 177.300 0.753 0.000 1.672 172 P CA -0.902 62.662 63.100 0.772 0.000 1.000 172 P CB 0.266 32.373 31.700 0.679 0.000 1.562 173 D N 0.738 121.514 120.400 0.627 0.000 2.339 173 D HA 0.048 4.982 4.640 0.490 0.000 0.245 173 D C 0.056 176.354 176.300 -0.003 0.000 1.115 173 D CA -2.258 51.935 54.000 0.322 0.000 0.917 173 D CB 1.102 41.977 40.800 0.124 0.000 1.192 173 D HN -0.376 8.249 8.370 0.600 0.105 0.428 174 P HA 0.100 4.375 4.420 -0.409 -0.101 0.259 174 P C -1.056 176.133 177.300 -0.185 0.000 1.480 174 P CA 0.162 63.126 63.100 -0.226 0.000 0.842 174 P CB 0.153 31.791 31.700 -0.103 0.000 1.513 175 S N -1.077 114.546 115.700 -0.129 0.000 2.355 175 S HA -0.143 4.299 4.470 -0.046 0.000 0.222 175 S C 0.433 175.000 174.600 -0.054 0.000 1.031 175 S CA 2.521 60.691 58.200 -0.050 0.000 0.993 175 S CB 0.362 63.572 63.200 0.018 0.000 0.859 175 S HN -0.164 7.966 8.310 -0.081 0.131 0.453 176 D N -1.483 118.876 120.400 -0.069 0.000 2.540 176 D HA 0.264 4.912 4.640 0.013 0.000 0.229 176 D C -2.411 173.791 176.300 -0.164 0.000 1.250 176 D CA -0.574 53.438 54.000 0.019 0.000 0.817 176 D CB 1.986 42.961 40.800 0.291 0.000 1.060 176 D HN -0.075 8.215 8.370 -0.134 0.000 0.508 177 V N -2.497 117.059 119.914 -0.597 0.000 2.864 177 V HA 0.780 4.797 4.120 -0.321 -0.089 0.314 177 V C -2.620 173.268 176.094 -0.344 0.000 1.073 177 V CA -2.763 59.161 62.300 -0.626 0.000 0.956 177 V CB 2.903 33.754 31.823 -1.620 0.000 1.023 177 V HN -0.721 7.065 8.190 -0.673 0.000 0.435 178 L N 3.721 124.832 121.223 -0.186 0.000 3.083 178 L HA 0.398 4.663 4.340 -0.125 0.000 0.286 178 L C -2.173 174.643 176.870 -0.090 0.000 1.307 178 L CA -0.735 54.037 54.840 -0.113 0.000 0.897 178 L CB -0.823 41.205 42.059 -0.053 0.000 1.306 178 L HN -0.033 8.113 8.230 -0.140 0.000 0.569 179 V N -2.307 117.533 119.914 -0.123 0.000 2.859 179 V HA 0.176 4.250 4.120 -0.196 -0.072 0.276 179 V C -3.472 172.546 176.094 -0.127 0.000 1.496 179 V CA -0.214 62.008 62.300 -0.129 0.000 0.929 179 V CB 1.819 33.624 31.823 -0.029 0.000 1.147 179 V HN -0.611 7.405 8.190 -0.182 0.065 0.449 180 F N 6.421 126.209 119.950 -0.271 0.000 2.631 180 F HA 1.001 5.555 4.527 -0.182 -0.136 0.328 180 F C -2.919 172.775 175.800 -0.178 0.000 1.067 180 F CA -3.658 54.127 58.000 -0.359 0.000 0.969 180 F CB 3.054 41.393 39.000 -1.102 0.000 1.332 180 F HN 0.519 8.184 8.300 -0.717 0.204 0.490 181 V N 0.507 120.577 119.914 0.260 0.000 2.376 181 V HA 0.455 4.545 4.120 -0.049 0.000 0.287 181 V C -2.241 174.088 176.094 0.392 0.000 1.015 181 V CA -3.970 58.441 62.300 0.184 0.000 0.834 181 V CB 3.221 35.149 31.823 0.175 0.000 1.001 181 V HN 0.769 9.119 8.190 0.406 0.083 0.428 182 P HA 0.151 4.553 4.420 -0.030 0.000 0.276 182 P C -1.045 176.205 177.300 -0.082 0.000 1.244 182 P CA -1.072 62.070 63.100 0.070 0.000 0.801 182 P CB 1.065 32.827 31.700 0.104 0.000 1.006 183 Y N -2.847 117.506 120.300 0.088 0.000 2.466 183 Y HA 0.039 4.684 4.550 0.158 0.000 0.272 183 Y C -0.407 175.561 175.900 0.114 0.000 1.169 183 Y CA -1.466 56.705 58.100 0.119 0.000 1.285 183 Y CB -0.245 38.288 38.460 0.122 0.000 1.078 183 Y HN 0.096 7.255 8.280 -1.868 0.000 0.523 184 D N -2.993 117.419 120.400 0.020 0.000 2.689 184 D HA -0.407 4.238 4.640 0.008 0.000 0.237 184 D C -1.323 175.089 176.300 0.187 0.000 1.148 184 D CA 1.276 55.322 54.000 0.077 0.000 0.656 184 D CB -1.477 39.371 40.800 0.079 0.000 1.050 184 D HN 0.096 8.255 8.370 -0.251 0.060 0.426 185 Q N -0.780 119.218 119.800 0.330 0.000 2.271 185 Q HA 0.131 4.603 4.340 0.220 0.000 0.258 185 Q C -0.440 175.653 176.000 0.156 0.000 0.936 185 Q CA 0.212 56.188 55.803 0.289 0.000 0.909 185 Q CB 1.302 30.288 28.738 0.414 0.000 1.253 185 Q HN -0.231 8.282 8.270 0.405 0.000 0.440 186 E N 4.815 125.066 120.200 0.085 0.000 2.281 186 E HA 0.529 4.877 4.350 -0.002 0.000 0.262 186 E C -1.957 174.644 176.600 0.002 0.000 0.933 186 E CA -2.763 53.648 56.400 0.018 0.000 0.809 186 E CB 0.946 30.648 29.700 0.003 0.000 1.242 186 E HN 0.242 8.654 8.360 0.087 0.000 0.418 187 P HA 0.145 4.554 4.420 -0.019 0.000 0.271 187 P C -0.579 176.718 177.300 -0.005 0.000 1.216 187 P CA -0.058 63.016 63.100 -0.044 0.000 0.776 187 P CB 0.607 32.227 31.700 -0.133 0.000 0.881 188 L N -3.174 118.061 121.223 0.019 0.000 2.591 188 L HA 0.120 4.474 4.340 0.023 0.000 0.228 188 L C -0.370 176.526 176.870 0.043 0.000 1.133 188 L CA 0.337 55.194 54.840 0.028 0.000 0.880 188 L CB -0.184 41.891 42.059 0.027 0.000 1.033 188 L HN -0.012 8.232 8.230 0.023 0.000 0.450 189 N N 0.683 119.421 118.700 0.063 0.000 2.421 189 N HA 0.134 4.922 4.740 0.080 0.000 0.285 189 N C -0.294 175.286 175.510 0.116 0.000 1.027 189 N CA -0.298 52.811 53.050 0.098 0.000 0.918 189 N CB 0.938 39.514 38.487 0.148 0.000 1.152 189 N HN -0.380 7.962 8.380 0.055 0.072 0.485 190 G N 0.755 109.617 108.800 0.102 0.000 2.543 190 G HA2 0.008 4.029 3.960 0.103 0.000 0.290 190 G HA3 0.008 4.016 3.960 0.080 0.000 0.290 190 G C -1.315 173.674 174.900 0.149 0.000 1.310 190 G CA -0.234 44.930 45.100 0.107 0.000 1.025 190 G HN 0.038 8.378 8.290 0.084 0.000 0.502 191 E N -1.285 118.998 120.200 0.138 0.000 3.702 191 E HA -0.353 4.069 4.350 0.121 0.000 0.159 191 E C -1.643 175.088 176.600 0.218 0.000 1.963 191 E CA 0.394 56.876 56.400 0.137 0.000 0.824 191 E CB 0.051 29.798 29.700 0.079 0.000 1.065 191 E HN 0.031 8.459 8.360 0.114 0.000 0.346 192 W N 3.369 124.676 121.300 0.012 0.000 2.573 192 W HA 0.188 4.855 4.660 0.012 0.000 0.326 192 W C -0.730 175.795 176.519 0.010 0.000 1.049 192 W CA -0.855 56.498 57.345 0.012 0.000 1.220 192 W CB 1.410 30.879 29.460 0.014 0.000 1.373 192 W HN -0.068 8.297 8.180 0.308 0.000 0.507 193 K N 6.087 126.078 120.400 -0.682 0.000 2.276 193 K HA -0.012 4.183 4.320 -0.207 0.000 0.283 193 K C -1.115 175.290 176.600 -0.326 0.000 1.044 193 K CA -0.222 55.811 56.287 -0.423 0.000 0.944 193 K CB 0.677 32.901 32.500 -0.461 0.000 1.012 193 K HN 0.063 7.618 8.250 -1.159 0.000 0.472 194 A N 3.765 126.536 122.820 -0.082 0.000 2.312 194 A HA 0.282 4.664 4.320 0.103 0.000 0.328 194 A C -0.890 176.693 177.584 -0.003 0.000 1.158 194 A CA -0.216 51.839 52.037 0.030 0.000 0.821 194 A CB 0.953 19.998 19.000 0.076 0.000 1.170 194 A HN 0.275 8.387 8.150 -0.064 0.000 0.490 195 K N 0.000 120.415 120.400 0.026 0.000 2.780 195 K HA 0.000 4.321 4.320 0.001 0.000 0.191 195 K CA 0.000 56.293 56.287 0.010 0.000 0.838 195 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 195 K HN 0.000 8.289 8.250 0.066 0.000 0.543