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 4ayk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLTEGNPRWE QTHLTYRIEN YTPDLPRADV DHAIEKAFQL WSNVTPLTFT DATA SEQUENCE KVSEGQADIM ISFVRGDHRD NSPFDGPGGN LAHAFQPGPG IGGDAHFDED DATA SEQUENCE ERWTNNFREY NLHRVAAHEL GHSLGLSHST DIGALMYPSY TFSGDVQLAQ DATA SEQUENCE DDIDGIQAIY GRSQNPVQP 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 V HA 0.000 4.083 4.120 -0.061 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.263 62.300 -0.063 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 2 L N -0.644 120.542 121.223 -0.061 0.000 2.083 2 L HA -0.076 4.237 4.340 -0.046 0.000 0.209 2 L C 0.352 177.187 176.870 -0.058 0.000 1.083 2 L CA 1.225 56.032 54.840 -0.055 0.000 0.752 2 L CB -0.305 41.719 42.059 -0.057 0.000 0.899 2 L HN -0.186 8.005 8.230 -0.065 0.000 0.433 3 T N -3.309 111.203 114.554 -0.070 0.000 2.882 3 T HA 0.001 4.315 4.350 -0.061 0.000 0.287 3 T C -0.617 174.043 174.700 -0.067 0.000 0.992 3 T CA -0.984 61.074 62.100 -0.070 0.000 1.076 3 T CB 1.069 69.886 68.868 -0.086 0.000 0.961 3 T HN -0.683 7.501 8.240 -0.081 0.007 0.490 4 E N 5.124 125.290 120.200 -0.057 0.000 2.003 4 E HA -0.158 4.162 4.350 -0.050 0.000 0.279 4 E C 0.647 177.214 176.600 -0.055 0.000 1.132 4 E CA 0.291 56.661 56.400 -0.051 0.000 0.888 4 E CB -0.483 29.192 29.700 -0.041 0.000 1.056 4 E HN 0.291 8.619 8.360 -0.053 0.000 0.399 5 G N 6.361 115.124 108.800 -0.060 0.000 2.148 5 G HA2 -0.388 3.538 3.960 -0.057 0.000 0.254 5 G HA3 -0.388 3.543 3.960 -0.048 0.000 0.254 5 G C -0.736 174.118 174.900 -0.077 0.000 0.981 5 G CA 0.232 45.297 45.100 -0.059 0.000 0.670 5 G HN 0.421 8.674 8.290 -0.062 0.000 0.528 6 N N -0.941 117.702 118.700 -0.095 0.000 2.700 6 N HA 0.296 4.960 4.740 -0.125 0.000 0.242 6 N C -3.196 172.222 175.510 -0.153 0.000 1.541 6 N CA -2.047 50.932 53.050 -0.118 0.000 0.764 6 N CB 1.639 40.069 38.487 -0.096 0.000 1.319 6 N HN -0.572 7.702 8.380 -0.092 0.050 0.518 7 P HA 0.171 4.485 4.420 -0.176 0.000 0.279 7 P C -0.567 176.530 177.300 -0.338 0.000 1.239 7 P CA -0.506 62.455 63.100 -0.233 0.000 0.789 7 P CB 0.718 32.276 31.700 -0.238 0.000 0.933 8 R N -0.336 120.005 120.500 -0.266 0.000 2.546 8 R HA 0.118 4.273 4.340 -0.309 0.000 0.266 8 R C 0.088 176.222 176.300 -0.277 0.000 1.086 8 R CA -0.736 55.209 56.100 -0.259 0.000 1.160 8 R CB 1.326 31.541 30.300 -0.141 0.000 1.138 8 R HN -0.094 8.058 8.270 -0.197 0.000 0.567 9 W N 0.921 122.272 121.300 0.084 0.000 2.388 9 W HA -0.064 4.633 4.660 0.061 0.000 0.308 9 W C 0.137 176.729 176.519 0.120 0.000 1.263 9 W CA -0.092 57.315 57.345 0.103 0.000 1.286 9 W CB -0.036 29.502 29.460 0.130 0.000 1.294 9 W HN 0.434 8.728 8.180 0.190 0.000 0.493 10 E N 1.978 122.329 120.200 0.252 0.000 2.435 10 E HA -0.104 4.327 4.350 0.135 0.000 0.195 10 E C 0.083 176.783 176.600 0.165 0.000 1.029 10 E CA 0.353 56.849 56.400 0.159 0.000 0.865 10 E CB 0.361 30.107 29.700 0.076 0.000 0.833 10 E HN 0.367 8.859 8.360 0.221 0.000 0.510 11 Q N -1.725 118.188 119.800 0.188 0.000 2.306 11 Q HA 0.020 4.365 4.340 0.009 0.000 0.241 11 Q C 0.129 176.085 176.000 -0.073 0.000 0.948 11 Q CA 0.482 56.312 55.803 0.044 0.000 0.886 11 Q CB 1.040 29.802 28.738 0.041 0.000 1.227 11 Q HN -0.391 8.001 8.270 0.291 0.052 0.457 12 T N -2.887 111.480 114.554 -0.312 0.000 3.107 12 T HA 0.001 4.115 4.350 -0.393 0.000 0.249 12 T C -1.264 172.969 174.700 -0.780 0.000 1.096 12 T CA 0.466 62.238 62.100 -0.547 0.000 1.012 12 T CB 0.615 69.110 68.868 -0.621 0.000 0.977 12 T HN 0.151 8.189 8.240 -0.338 0.000 0.527 13 H N -0.113 118.817 119.070 -0.232 0.000 2.637 13 H HA 0.792 5.233 4.556 -0.462 -0.163 0.363 13 H C -1.040 174.066 175.328 -0.369 0.000 1.131 13 H CA -1.583 54.265 56.048 -0.332 0.000 1.183 13 H CB 3.119 32.754 29.762 -0.212 0.000 1.637 13 H HN -0.550 7.434 8.280 -0.387 0.064 0.531 14 L N 2.487 123.472 121.223 -0.397 0.000 2.350 14 L HA 0.502 4.822 4.340 -0.272 -0.143 0.260 14 L C -0.981 175.793 176.870 -0.159 0.000 1.015 14 L CA -1.217 53.423 54.840 -0.333 0.000 0.821 14 L CB 4.222 46.020 42.059 -0.436 0.000 1.370 14 L HN 0.662 8.555 8.230 -0.562 0.000 0.416 15 T N -2.836 111.661 114.554 -0.096 0.000 2.907 15 T HA 0.731 5.182 4.350 -0.115 -0.170 0.292 15 T C -1.142 173.563 174.700 0.009 0.000 1.043 15 T CA -2.005 60.042 62.100 -0.087 0.000 1.003 15 T CB 3.317 72.106 68.868 -0.130 0.000 1.084 15 T HN -0.274 8.020 8.240 -0.138 -0.137 0.483 16 Y N -2.629 117.620 120.300 -0.085 0.000 2.588 16 Y HA 0.888 5.605 4.550 0.005 -0.163 0.343 16 Y C -2.915 172.978 175.900 -0.013 0.000 1.065 16 Y CA -2.364 55.724 58.100 -0.020 0.000 1.038 16 Y CB 3.520 42.004 38.460 0.040 0.000 1.297 16 Y HN -0.014 7.879 8.280 -0.644 0.000 0.467 17 R N -0.415 120.168 120.500 0.138 0.000 2.535 17 R HA 0.428 4.740 4.340 -0.047 0.000 0.274 17 R C -2.255 174.101 176.300 0.094 0.000 1.090 17 R CA -0.830 55.291 56.100 0.034 0.000 0.930 17 R CB 4.518 34.800 30.300 -0.030 0.000 1.223 17 R HN -0.161 8.251 8.270 0.238 0.000 0.441 18 I N 7.188 127.789 120.570 0.052 0.000 2.352 18 I HA 0.061 4.360 4.170 -0.033 -0.149 0.290 18 I C 0.216 176.261 176.117 -0.119 0.000 1.036 18 I CA 0.113 61.371 61.300 -0.070 0.000 1.336 18 I CB 0.287 38.151 38.000 -0.227 0.000 1.407 18 I HN 0.539 8.783 8.210 0.057 0.000 0.497 19 E N 7.056 127.210 120.200 -0.077 0.000 2.072 19 E HA -0.229 4.103 4.350 -0.031 0.000 0.191 19 E C -0.145 176.409 176.600 -0.076 0.000 0.985 19 E CA 1.818 58.190 56.400 -0.047 0.000 0.801 19 E CB 0.644 30.339 29.700 -0.008 0.000 0.750 19 E HN 0.806 9.134 8.360 -0.055 0.000 0.452 20 N N -4.162 114.468 118.700 -0.117 0.000 2.859 20 N HA -0.023 4.642 4.740 -0.125 0.000 0.250 20 N C -2.359 173.027 175.510 -0.207 0.000 1.341 20 N CA -0.783 52.199 53.050 -0.113 0.000 0.881 20 N CB 0.602 39.102 38.487 0.022 0.000 1.516 20 N HN -0.581 7.740 8.380 -0.099 0.000 0.503 21 Y N -1.887 118.427 120.300 0.023 0.000 2.342 21 Y HA 0.087 4.594 4.550 -0.072 0.000 0.334 21 Y C 0.111 175.852 175.900 -0.265 0.000 1.067 21 Y CA -0.280 57.763 58.100 -0.095 0.000 1.128 21 Y CB 1.668 40.085 38.460 -0.071 0.000 1.200 21 Y HN 0.046 8.402 8.280 0.127 0.000 0.464 22 T N 3.678 117.940 114.554 -0.486 0.000 2.916 22 T HA 0.193 4.312 4.350 -0.385 0.000 0.303 22 T C -0.068 174.520 174.700 -0.187 0.000 1.025 22 T CA -3.223 58.578 62.100 -0.497 0.000 1.142 22 T CB 0.988 69.347 68.868 -0.849 0.000 0.947 22 T HN 0.144 7.939 8.240 -0.742 0.000 0.544 23 P HA 0.032 4.428 4.420 -0.039 0.000 0.230 23 P C -0.413 176.860 177.300 -0.046 0.000 1.158 23 P CA 0.872 63.940 63.100 -0.053 0.000 0.769 23 P CB 0.057 31.736 31.700 -0.034 0.000 0.807 24 D N -0.202 120.168 120.400 -0.051 0.000 2.123 24 D HA -0.192 4.443 4.640 -0.010 0.000 0.196 24 D C 0.367 176.666 176.300 -0.001 0.000 0.992 24 D CA 2.077 56.072 54.000 -0.009 0.000 0.833 24 D CB 0.454 41.278 40.800 0.040 0.000 0.954 24 D HN -0.530 7.725 8.370 -0.084 0.065 0.455 25 L N -3.248 117.963 121.223 -0.021 0.000 2.409 25 L HA 0.318 4.652 4.340 -0.010 0.000 0.262 25 L C -2.811 174.028 176.870 -0.051 0.000 0.992 25 L CA -2.708 52.121 54.840 -0.018 0.000 0.817 25 L CB 2.566 44.631 42.059 0.009 0.000 1.350 25 L HN -0.857 7.332 8.230 -0.057 0.007 0.411 26 P HA 0.185 4.533 4.420 -0.120 0.000 0.285 26 P C -0.128 177.038 177.300 -0.224 0.000 1.282 26 P CA -0.593 62.431 63.100 -0.127 0.000 0.778 26 P CB 0.733 32.366 31.700 -0.112 0.000 1.222 27 R N -2.935 117.304 120.500 -0.435 0.000 2.140 27 R HA -0.179 3.595 4.340 -0.943 0.000 0.213 27 R C 1.597 177.675 176.300 -0.369 0.000 1.059 27 R CA 2.776 58.364 56.100 -0.854 0.000 1.000 27 R CB -1.042 28.361 30.300 -1.495 0.000 0.910 27 R HN 0.291 8.338 8.270 -0.372 0.000 0.455 28 A N 0.336 123.017 122.820 -0.233 0.000 1.883 28 A HA -0.317 3.945 4.320 -0.096 0.000 0.217 28 A C 1.838 179.394 177.584 -0.047 0.000 1.186 28 A CA 3.311 55.280 52.037 -0.113 0.000 0.624 28 A CB -0.943 17.998 19.000 -0.097 0.000 0.822 28 A HN 0.168 8.173 8.150 -0.242 0.000 0.444 29 D N -1.483 118.889 120.400 -0.047 0.000 2.123 29 D HA -0.172 4.488 4.640 0.033 0.000 0.200 29 D C 1.969 178.289 176.300 0.032 0.000 0.976 29 D CA 2.864 56.869 54.000 0.008 0.000 0.831 29 D CB -0.627 40.173 40.800 -0.001 0.000 0.974 29 D HN -0.120 8.204 8.370 -0.078 0.000 0.469 30 V N 0.620 120.544 119.914 0.017 0.000 2.358 30 V HA -0.428 3.704 4.120 0.022 0.000 0.246 30 V C 1.633 177.786 176.094 0.097 0.000 1.047 30 V CA 4.078 66.418 62.300 0.066 0.000 1.035 30 V CB -0.041 31.893 31.823 0.185 0.000 0.658 30 V HN -0.816 7.291 8.190 -0.027 0.067 0.452 31 D N -0.445 120.031 120.400 0.126 0.000 2.123 31 D HA -0.315 4.454 4.640 0.216 0.000 0.196 31 D C 2.170 178.532 176.300 0.104 0.000 0.992 31 D CA 3.826 57.919 54.000 0.156 0.000 0.833 31 D CB -0.521 40.357 40.800 0.131 0.000 0.954 31 D HN 0.627 8.911 8.370 0.060 0.122 0.455 32 H N 1.413 120.467 119.070 -0.027 0.000 2.321 32 H HA -0.340 4.188 4.556 -0.046 0.000 0.300 32 H C 1.648 176.878 175.328 -0.164 0.000 1.087 32 H CA 3.294 59.298 56.048 -0.073 0.000 1.319 32 H CB -0.092 29.622 29.762 -0.081 0.000 1.379 32 H HN -0.541 7.825 8.280 0.151 0.004 0.501 33 A N -0.933 121.713 122.820 -0.290 0.000 1.883 33 A HA -0.331 3.394 4.320 -0.991 0.000 0.217 33 A C 2.210 179.549 177.584 -0.409 0.000 1.186 33 A CA 3.220 54.938 52.037 -0.531 0.000 0.624 33 A CB -0.452 18.409 19.000 -0.232 0.000 0.822 33 A HN -0.412 7.694 8.150 -0.074 0.000 0.444 34 I N -2.330 118.128 120.570 -0.186 0.000 2.286 34 I HA -0.418 3.621 4.170 -0.218 0.000 0.245 34 I C 1.843 177.906 176.117 -0.090 0.000 1.104 34 I CA 2.411 63.620 61.300 -0.151 0.000 1.397 34 I CB -1.520 36.454 38.000 -0.042 0.000 1.072 34 I HN 0.134 8.278 8.210 -0.109 0.000 0.417 35 E N 1.238 121.429 120.200 -0.015 0.000 2.072 35 E HA -0.398 4.100 4.350 0.247 0.000 0.190 35 E C 2.098 178.681 176.600 -0.028 0.000 0.982 35 E CA 3.318 59.770 56.400 0.087 0.000 0.803 35 E CB -0.075 29.689 29.700 0.106 0.000 0.755 35 E HN 0.467 8.695 8.360 -0.031 0.114 0.453 36 K N -0.686 119.560 120.400 -0.256 0.000 2.097 36 K HA -0.302 3.918 4.320 -0.166 0.000 0.206 36 K C 2.070 178.596 176.600 -0.123 0.000 1.049 36 K CA 3.082 59.193 56.287 -0.294 0.000 0.933 36 K CB -0.045 32.044 32.500 -0.686 0.000 0.717 36 K HN 0.306 8.203 8.250 -0.394 0.116 0.442 37 A N -0.827 121.943 122.820 -0.083 0.000 1.877 37 A HA -0.240 4.150 4.320 0.117 0.000 0.216 37 A C 2.147 179.668 177.584 -0.104 0.000 1.186 37 A CA 3.096 55.139 52.037 0.011 0.000 0.620 37 A CB -0.714 18.257 19.000 -0.047 0.000 0.822 37 A HN -0.531 7.477 8.150 -0.226 0.007 0.443 38 F N -2.118 117.762 119.950 -0.115 0.000 2.134 38 F HA -0.425 3.908 4.527 -0.323 0.000 0.299 38 F C 2.174 177.932 175.800 -0.069 0.000 1.097 38 F CA 3.902 61.746 58.000 -0.260 0.000 1.264 38 F CB -0.425 38.302 39.000 -0.455 0.000 1.001 38 F HN -0.575 7.602 8.300 -0.204 0.000 0.479 39 Q N -0.910 118.974 119.800 0.141 0.000 2.084 39 Q HA -0.394 4.044 4.340 0.162 0.000 0.202 39 Q C 2.527 178.553 176.000 0.044 0.000 0.978 39 Q CA 3.449 59.316 55.803 0.107 0.000 0.844 39 Q CB -0.114 28.660 28.738 0.059 0.000 0.898 39 Q HN -0.264 8.068 8.270 0.112 0.006 0.426 40 L N -1.369 119.810 121.223 -0.074 0.000 2.042 40 L HA -0.397 3.851 4.340 -0.154 0.000 0.210 40 L C 2.251 178.977 176.870 -0.240 0.000 1.076 40 L CA 2.853 57.554 54.840 -0.233 0.000 0.749 40 L CB -0.441 41.348 42.059 -0.450 0.000 0.893 40 L HN -0.502 7.599 8.230 -0.079 0.081 0.432 41 W N -3.166 118.137 121.300 0.005 0.000 2.409 41 W HA -0.307 4.378 4.660 0.042 0.000 0.299 41 W C 2.898 179.503 176.519 0.144 0.000 1.203 41 W CA 2.334 59.713 57.345 0.057 0.000 1.298 41 W CB -0.065 29.415 29.460 0.034 0.000 1.127 41 W HN -0.665 7.471 8.180 -0.073 0.000 0.528 42 S N -0.214 115.736 115.700 0.417 0.000 2.402 42 S HA -0.164 4.522 4.470 0.361 0.000 0.229 42 S C 2.604 177.320 174.600 0.193 0.000 1.021 42 S CA 1.923 60.329 58.200 0.343 0.000 0.974 42 S CB -0.278 63.147 63.200 0.375 0.000 0.800 42 S HN 0.155 8.702 8.310 0.394 0.000 0.484 43 N N 0.443 119.225 118.700 0.135 0.000 2.205 43 N HA -0.213 4.574 4.740 0.078 0.000 0.186 43 N C 0.618 176.171 175.510 0.072 0.000 1.015 43 N CA 2.786 55.882 53.050 0.076 0.000 0.862 43 N CB 0.079 38.584 38.487 0.029 0.000 0.986 43 N HN 0.206 8.544 8.380 0.130 0.120 0.429 44 V N -10.844 109.123 119.914 0.088 0.000 3.427 44 V HA 0.266 4.426 4.120 0.066 0.000 0.305 44 V C -1.490 174.676 176.094 0.120 0.000 1.412 44 V CA -1.624 60.727 62.300 0.085 0.000 1.086 44 V CB -0.654 31.208 31.823 0.065 0.000 0.964 44 V HN -0.887 7.348 8.190 0.108 0.020 0.439 45 T N -3.472 111.164 114.554 0.138 0.000 2.916 45 T HA 0.485 4.900 4.350 0.109 0.000 0.305 45 T C -2.051 172.699 174.700 0.082 0.000 1.119 45 T CA -3.266 58.904 62.100 0.118 0.000 1.008 45 T CB 2.133 71.084 68.868 0.137 0.000 1.129 45 T HN -0.562 7.576 8.240 0.147 0.189 0.480 46 P HA 0.080 4.533 4.420 0.054 0.000 0.252 46 P C -0.991 176.306 177.300 -0.006 0.000 1.265 46 P CA 0.105 63.225 63.100 0.032 0.000 0.775 46 P CB -0.247 31.470 31.700 0.028 0.000 1.128 47 L N -2.626 118.566 121.223 -0.052 0.000 2.452 47 L HA 0.264 4.641 4.340 -0.254 -0.189 0.267 47 L C -0.066 176.754 176.870 -0.083 0.000 1.188 47 L CA -0.164 54.571 54.840 -0.176 0.000 0.821 47 L CB 0.334 42.232 42.059 -0.269 0.000 1.102 47 L HN -0.530 7.560 8.230 -0.017 0.130 0.470 48 T N -5.382 109.067 114.554 -0.174 0.000 2.876 48 T HA 0.444 4.821 4.350 0.045 0.000 0.289 48 T C -1.118 173.336 174.700 -0.410 0.000 1.014 48 T CA -1.526 60.514 62.100 -0.101 0.000 0.986 48 T CB 2.493 71.348 68.868 -0.022 0.000 1.021 48 T HN -0.271 7.839 8.240 -0.216 0.000 0.458 49 F N 2.165 122.097 119.950 -0.030 0.000 2.556 49 F HA 0.946 5.620 4.527 -0.121 -0.220 0.327 49 F C 0.323 176.047 175.800 -0.126 0.000 1.059 49 F CA -1.632 56.293 58.000 -0.124 0.000 0.953 49 F CB 4.172 42.986 39.000 -0.310 0.000 1.227 49 F HN 0.321 8.758 8.300 0.229 0.000 0.478 50 T N 2.757 117.310 114.554 -0.003 0.000 3.172 50 T HA 0.212 4.506 4.350 -0.093 0.000 0.320 50 T C -1.807 172.609 174.700 -0.474 0.000 1.085 50 T CA -0.143 61.863 62.100 -0.157 0.000 1.052 50 T CB 2.387 71.166 68.868 -0.148 0.000 1.107 50 T HN 0.198 8.448 8.240 0.017 0.000 0.458 51 K N 8.263 128.295 120.400 -0.613 0.000 2.322 51 K HA 0.308 3.831 4.320 -1.668 -0.204 0.283 51 K C -0.227 176.107 176.600 -0.443 0.000 1.042 51 K CA -0.062 55.665 56.287 -0.933 0.000 0.958 51 K CB 0.845 32.981 32.500 -0.606 0.000 0.984 51 K HN 0.297 8.343 8.250 -0.340 0.000 0.473 52 V N 2.515 122.200 119.914 -0.382 0.000 2.555 52 V HA 0.278 4.299 4.120 -0.166 0.000 0.302 52 V C -0.964 175.049 176.094 -0.134 0.000 1.038 52 V CA -1.970 60.211 62.300 -0.198 0.000 0.887 52 V CB 1.691 33.418 31.823 -0.159 0.000 0.991 52 V HN 0.169 8.069 8.190 -0.484 0.000 0.434 53 S N 1.871 117.519 115.700 -0.086 0.000 2.556 53 S HA 0.028 4.472 4.470 -0.043 0.000 0.216 53 S C -0.492 174.088 174.600 -0.034 0.000 0.970 53 S CA 0.390 58.562 58.200 -0.047 0.000 0.912 53 S CB 0.164 63.347 63.200 -0.028 0.000 0.790 53 S HN 0.316 8.577 8.310 -0.082 0.000 0.504 54 E N -1.418 118.758 120.200 -0.041 0.000 2.413 54 E HA 0.085 4.423 4.350 -0.019 0.000 0.277 54 E C -0.558 176.025 176.600 -0.029 0.000 0.958 54 E CA -0.801 55.583 56.400 -0.027 0.000 0.779 54 E CB 2.082 31.768 29.700 -0.022 0.000 1.278 54 E HN -0.557 7.710 8.360 -0.056 0.059 0.456 55 G N 0.709 109.498 108.800 -0.018 0.000 2.758 55 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.686 55 G HA3 -0.201 3.748 3.960 -0.019 0.000 0.686 55 G C -1.690 173.204 174.900 -0.010 0.000 1.389 55 G CA -0.482 44.609 45.100 -0.014 0.000 0.845 55 G HN -0.185 8.098 8.290 -0.012 0.000 0.572 56 Q N -0.070 119.730 119.800 -0.000 0.000 2.286 56 Q HA -0.017 4.331 4.340 0.013 0.000 0.257 56 Q C -0.914 175.090 176.000 0.007 0.000 0.941 56 Q CA -0.239 55.571 55.803 0.011 0.000 0.912 56 Q CB 0.560 29.311 28.738 0.022 0.000 1.192 56 Q HN 0.143 8.414 8.270 0.001 0.000 0.410 57 A N 5.194 128.021 122.820 0.011 0.000 2.279 57 A HA 0.044 4.349 4.320 -0.024 0.000 0.303 57 A C -0.853 176.749 177.584 0.029 0.000 1.108 57 A CA -1.122 50.916 52.037 0.001 0.000 0.830 57 A CB 1.915 20.912 19.000 -0.005 0.000 1.106 57 A HN 0.189 8.352 8.150 0.021 0.000 0.493 58 D N -0.378 120.016 120.400 -0.009 0.000 2.123 58 D HA -0.204 4.471 4.640 0.057 0.000 0.196 58 D C 0.074 176.382 176.300 0.013 0.000 0.992 58 D CA 3.426 57.400 54.000 -0.043 0.000 0.833 58 D CB 0.840 41.464 40.800 -0.294 0.000 0.954 58 D HN -0.273 8.074 8.370 -0.039 0.000 0.455 59 I N -2.296 118.306 120.570 0.052 0.000 2.411 59 I HA 0.175 4.597 4.170 0.164 -0.153 0.284 59 I C -1.831 174.397 176.117 0.185 0.000 1.012 59 I CA -0.928 60.459 61.300 0.146 0.000 1.119 59 I CB 1.194 39.301 38.000 0.179 0.000 1.261 59 I HN -0.439 7.798 8.210 0.058 0.007 0.448 60 M N 6.670 126.372 119.600 0.170 0.000 2.238 60 M HA 0.406 5.103 4.480 0.141 -0.133 0.350 60 M C -1.262 175.139 176.300 0.167 0.000 1.138 60 M CA -0.315 55.076 55.300 0.152 0.000 1.040 60 M CB 2.134 34.810 32.600 0.127 0.000 1.639 60 M HN 0.012 8.407 8.290 0.176 0.000 0.451 61 I N 4.111 124.755 120.570 0.124 0.000 2.433 61 I HA 0.726 5.174 4.170 0.166 -0.179 0.292 61 I C -1.337 174.755 176.117 -0.041 0.000 1.001 61 I CA -1.351 59.992 61.300 0.071 0.000 1.119 61 I CB 2.116 40.115 38.000 -0.002 0.000 1.289 61 I HN 0.130 8.406 8.210 0.109 0.000 0.438 62 S N 5.232 120.887 115.700 -0.075 0.000 2.570 62 S HA 0.512 4.931 4.470 -0.085 0.000 0.270 62 S C -1.508 172.940 174.600 -0.252 0.000 1.149 62 S CA -1.708 56.417 58.200 -0.124 0.000 0.837 62 S CB 3.078 66.242 63.200 -0.061 0.000 1.124 62 S HN 0.155 8.492 8.310 0.044 0.000 0.465 63 F N 0.788 120.735 119.950 -0.006 0.000 2.421 63 F HA 0.357 5.089 4.527 0.141 -0.121 0.337 63 F C 0.481 176.270 175.800 -0.018 0.000 1.105 63 F CA 0.286 58.308 58.000 0.036 0.000 1.049 63 F CB 2.232 41.237 39.000 0.008 0.000 1.139 63 F HN -0.517 8.123 8.300 0.246 -0.192 0.479 64 V N -1.413 118.563 119.914 0.104 0.000 3.102 64 V HA 0.487 4.612 4.120 0.008 0.000 0.312 64 V C -1.971 174.094 176.094 -0.049 0.000 1.135 64 V CA -2.783 59.489 62.300 -0.047 0.000 1.022 64 V CB 3.886 35.506 31.823 -0.338 0.000 1.056 64 V HN 0.295 8.570 8.190 0.141 0.000 0.436 65 R N 1.521 122.016 120.500 -0.009 0.000 2.686 65 R HA 0.159 4.478 4.340 -0.035 0.000 0.283 65 R C 0.756 177.129 176.300 0.122 0.000 0.978 65 R CA -1.197 54.917 56.100 0.024 0.000 0.897 65 R CB 3.195 33.516 30.300 0.035 0.000 1.192 65 R HN 0.055 8.339 8.270 0.024 0.000 0.457 66 G N 3.314 112.209 108.800 0.158 0.000 2.602 66 G HA2 -0.501 3.595 3.960 0.227 0.000 0.317 66 G HA3 -0.501 3.556 3.960 0.161 0.000 0.317 66 G C -1.429 173.687 174.900 0.361 0.000 1.327 66 G CA 0.342 45.575 45.100 0.222 0.000 0.971 66 G HN 0.005 8.509 8.290 0.103 -0.153 0.540 67 D N 3.535 124.103 120.400 0.281 0.000 2.351 67 D HA -0.084 4.760 4.640 0.340 0.000 0.251 67 D C -0.634 175.880 176.300 0.357 0.000 1.137 67 D CA 0.571 54.747 54.000 0.292 0.000 0.879 67 D CB 0.089 40.966 40.800 0.128 0.000 1.181 67 D HN 0.045 8.531 8.370 0.192 0.000 0.448 68 H N 2.607 121.769 119.070 0.152 0.000 2.624 68 H HA 0.150 4.773 4.556 0.111 0.000 0.233 68 H C -0.472 174.944 175.328 0.145 0.000 1.376 68 H CA -1.675 54.460 56.048 0.144 0.000 1.137 68 H CB -1.621 28.244 29.762 0.171 0.000 1.867 68 H HN 0.167 8.432 8.280 -0.024 0.000 0.547 69 R N -2.199 118.287 120.500 -0.023 0.000 3.336 69 R HA -0.454 3.877 4.340 -0.015 0.000 0.260 69 R C -1.625 174.624 176.300 -0.086 0.000 1.032 69 R CA 1.410 57.494 56.100 -0.027 0.000 0.693 69 R CB -2.173 28.147 30.300 0.033 0.000 1.134 69 R HN 0.097 8.508 8.270 0.018 -0.131 0.433 70 D N -1.401 118.878 120.400 -0.203 0.000 2.570 70 D HA 0.210 4.851 4.640 0.000 0.000 0.244 70 D C -0.957 175.285 176.300 -0.097 0.000 1.178 70 D CA -0.954 52.962 54.000 -0.140 0.000 0.881 70 D CB 2.718 43.340 40.800 -0.296 0.000 1.453 70 D HN -0.629 7.801 8.370 -0.228 -0.197 0.447 71 N N -0.592 118.091 118.700 -0.029 0.000 2.322 71 N HA -0.020 4.696 4.740 -0.041 0.000 0.194 71 N C -0.919 174.542 175.510 -0.081 0.000 1.126 71 N CA 0.582 53.609 53.050 -0.039 0.000 0.845 71 N CB 0.364 38.846 38.487 -0.008 0.000 0.976 71 N HN 0.189 8.589 8.380 0.034 0.000 0.475 72 S N -0.377 115.245 115.700 -0.130 0.000 2.204 72 S HA 0.376 4.728 4.470 -0.197 0.000 0.147 72 S C -2.478 171.933 174.600 -0.316 0.000 1.711 72 S CA -1.024 57.035 58.200 -0.236 0.000 1.274 72 S CB 0.843 63.852 63.200 -0.319 0.000 1.257 72 S HN -0.327 7.825 8.310 -0.123 0.084 0.404 73 P HA 0.114 4.614 4.420 0.133 0.000 0.275 73 P C -1.174 176.018 177.300 -0.181 0.000 1.228 73 P CA -0.348 62.722 63.100 -0.050 0.000 0.786 73 P CB 0.530 32.253 31.700 0.039 0.000 0.927 74 F N -0.280 119.695 119.950 0.040 0.000 2.429 74 F HA -0.026 4.474 4.527 -0.044 0.000 0.348 74 F C 0.771 176.568 175.800 -0.006 0.000 1.109 74 F CA 0.629 58.621 58.000 -0.013 0.000 1.232 74 F CB 0.551 39.538 39.000 -0.021 0.000 1.157 74 F HN 0.061 8.597 8.300 0.394 0.000 0.564 75 D N 4.400 124.885 120.400 0.142 0.000 2.772 75 D HA 0.086 4.771 4.640 0.075 0.000 0.273 75 D C 0.158 176.502 176.300 0.073 0.000 1.233 75 D CA -1.765 52.282 54.000 0.079 0.000 0.984 75 D CB -0.460 40.361 40.800 0.034 0.000 1.000 75 D HN 0.415 8.865 8.370 0.134 0.000 0.514 76 G N 2.486 111.333 108.800 0.079 0.000 2.698 76 G HA2 -0.371 3.598 3.960 0.015 0.000 0.233 76 G HA3 -0.371 3.602 3.960 0.022 0.000 0.233 76 G C -2.412 172.495 174.900 0.010 0.000 1.352 76 G CA -0.525 44.593 45.100 0.030 0.000 0.879 76 G HN -0.810 7.500 8.290 0.109 0.046 0.567 77 P HA -0.102 4.349 4.420 -0.121 -0.103 0.229 77 P C -0.388 176.900 177.300 -0.019 0.000 1.150 77 P CA 0.451 63.516 63.100 -0.057 0.000 0.765 77 P CB 0.457 32.132 31.700 -0.042 0.000 0.783 78 G N -3.101 105.708 108.800 0.015 0.000 2.535 78 G HA2 0.078 4.055 3.960 0.027 0.000 0.303 78 G HA3 0.078 4.055 3.960 0.028 0.000 0.303 78 G C -0.835 174.094 174.900 0.048 0.000 1.237 78 G CA -1.061 44.056 45.100 0.029 0.000 0.986 78 G HN -0.848 7.364 8.290 0.019 0.089 0.494 79 G N 0.118 108.941 108.800 0.038 0.000 2.632 79 G HA2 -0.238 3.726 3.960 0.007 0.000 0.224 79 G HA3 -0.238 3.741 3.960 0.032 0.000 0.224 79 G C -1.219 173.712 174.900 0.052 0.000 1.341 79 G CA -0.656 44.462 45.100 0.031 0.000 0.880 79 G HN 0.087 8.396 8.290 0.032 0.000 0.566 80 N N -1.838 116.885 118.700 0.038 0.000 2.467 80 N HA 0.057 4.833 4.740 0.061 0.000 0.262 80 N C 0.334 175.968 175.510 0.208 0.000 1.234 80 N CA -0.331 52.764 53.050 0.076 0.000 0.952 80 N CB 0.369 38.859 38.487 0.005 0.000 1.158 80 N HN -0.008 8.353 8.380 -0.032 0.000 0.463 81 L N -2.476 118.838 121.223 0.151 0.000 2.477 81 L HA 0.124 4.475 4.340 0.018 0.000 0.220 81 L C -0.521 176.494 176.870 0.240 0.000 1.106 81 L CA 0.512 55.414 54.840 0.103 0.000 0.851 81 L CB 0.006 42.054 42.059 -0.018 0.000 0.994 81 L HN 0.389 8.682 8.230 0.106 0.000 0.462 82 A N -4.675 118.311 122.820 0.277 0.000 2.566 82 A HA 0.133 4.749 4.320 0.492 0.000 0.290 82 A C -2.166 175.570 177.584 0.255 0.000 1.071 82 A CA -0.233 51.958 52.037 0.257 0.000 0.658 82 A CB 1.629 20.557 19.000 -0.119 0.000 1.285 82 A HN -0.672 7.572 8.150 0.212 0.033 0.427 83 H N -3.527 115.499 119.070 -0.074 0.000 2.902 83 H HA 0.352 4.833 4.556 -0.126 0.000 0.297 83 H C -2.618 172.551 175.328 -0.264 0.000 1.406 83 H CA -0.473 55.475 56.048 -0.167 0.000 1.134 83 H CB 1.964 31.593 29.762 -0.222 0.000 1.833 83 H HN 0.031 8.459 8.280 0.247 0.000 0.527 84 A N -1.753 120.749 122.820 -0.530 0.000 2.511 84 A HA 0.106 3.976 4.320 -0.749 0.000 0.293 84 A C -2.388 174.808 177.584 -0.647 0.000 1.098 84 A CA -0.227 51.470 52.037 -0.566 0.000 0.643 84 A CB 3.003 21.891 19.000 -0.187 0.000 1.302 84 A HN -0.046 7.874 8.150 -0.383 0.000 0.446 85 F N -1.637 118.207 119.950 -0.177 0.000 2.470 85 F HA 0.218 4.675 4.527 -0.118 0.000 0.329 85 F C 0.380 176.142 175.800 -0.064 0.000 1.072 85 F CA -1.110 56.823 58.000 -0.112 0.000 0.989 85 F CB 2.400 41.346 39.000 -0.090 0.000 1.193 85 F HN -0.076 8.284 8.300 0.100 0.000 0.481 86 Q N 1.600 121.461 119.800 0.102 0.000 2.386 86 Q HA -0.015 4.318 4.340 -0.012 0.000 0.282 86 Q C -1.618 174.398 176.000 0.027 0.000 1.050 86 Q CA -1.011 54.801 55.803 0.016 0.000 0.918 86 Q CB -0.637 28.081 28.738 -0.034 0.000 1.266 86 Q HN 0.296 8.637 8.270 0.119 0.000 0.423 87 P HA -0.199 4.339 4.420 0.197 0.000 0.264 87 P C -1.186 175.839 177.300 -0.458 0.000 1.236 87 P CA 0.319 63.318 63.100 -0.170 0.000 0.811 87 P CB -0.259 31.196 31.700 -0.408 0.000 0.840 88 G N 2.457 111.103 108.800 -0.257 0.000 2.559 88 G HA2 0.218 3.951 3.960 -0.379 0.000 0.291 88 G HA3 0.218 4.079 3.960 -0.165 0.000 0.291 88 G C -3.530 171.340 174.900 -0.050 0.000 1.424 88 G CA -1.056 43.906 45.100 -0.229 0.000 0.786 88 G HN -0.810 7.434 8.290 -0.018 0.035 0.485 89 P HA -0.051 4.415 4.420 0.078 0.000 0.274 89 P C 0.339 177.638 177.300 -0.001 0.000 1.264 89 P CA -0.053 63.059 63.100 0.020 0.000 0.795 89 P CB 0.740 32.440 31.700 0.001 0.000 1.064 90 G N 0.198 108.999 108.800 0.001 0.000 2.556 90 G HA2 -0.323 3.621 3.960 -0.026 0.000 0.283 90 G HA3 -0.323 3.601 3.960 -0.060 0.000 0.283 90 G C 0.166 175.030 174.900 -0.060 0.000 1.177 90 G CA 0.535 45.613 45.100 -0.036 0.000 0.978 90 G HN 0.211 8.512 8.290 0.019 0.000 0.554 91 I N 5.893 126.368 120.570 -0.160 0.000 3.001 91 I HA -0.057 4.171 4.170 -0.167 -0.159 0.268 91 I C 0.404 176.388 176.117 -0.221 0.000 1.267 91 I CA 0.213 61.343 61.300 -0.283 0.000 1.472 91 I CB 0.476 38.096 38.000 -0.634 0.000 1.089 91 I HN 0.047 8.149 8.210 -0.180 0.000 0.468 92 G N -1.516 107.227 108.800 -0.096 0.000 2.414 92 G HA2 -0.280 3.799 3.960 0.119 0.000 0.236 92 G HA3 -0.280 3.779 3.960 0.034 -0.079 0.236 92 G C -0.438 174.577 174.900 0.192 0.000 1.293 92 G CA 1.080 46.214 45.100 0.057 0.000 0.869 92 G HN -0.597 7.575 8.290 -0.103 0.057 0.556 93 G N 4.743 113.715 108.800 0.286 0.000 2.268 93 G HA2 -0.402 3.844 3.960 0.476 0.000 0.240 93 G HA3 -0.402 3.984 3.960 0.479 -0.139 0.240 93 G C 0.163 175.226 174.900 0.271 0.000 1.010 93 G CA -0.068 45.267 45.100 0.392 0.000 0.618 93 G HN -0.424 8.027 8.290 0.269 0.000 0.516 94 D N 3.902 124.447 120.400 0.241 0.000 2.382 94 D HA 0.004 4.923 4.640 0.222 -0.145 0.240 94 D C -1.776 174.647 176.300 0.205 0.000 1.146 94 D CA 1.199 55.344 54.000 0.241 0.000 0.897 94 D CB 0.686 41.635 40.800 0.248 0.000 1.197 94 D HN -0.456 7.938 8.370 0.216 0.105 0.432 95 A N -0.699 122.243 122.820 0.203 0.000 2.429 95 A HA 0.517 4.837 4.320 -0.170 -0.102 0.289 95 A C -2.383 175.326 177.584 0.208 0.000 1.043 95 A CA -0.804 51.258 52.037 0.043 0.000 0.722 95 A CB 2.846 21.879 19.000 0.055 0.000 1.243 95 A HN 0.197 8.518 8.150 0.285 0.000 0.415 96 H N 2.523 121.501 119.070 -0.154 0.000 2.502 96 H HA 1.046 5.882 4.556 0.101 -0.219 0.338 96 H C -0.543 174.748 175.328 -0.062 0.000 1.155 96 H CA -3.400 52.657 56.048 0.014 0.000 1.237 96 H CB 3.245 33.090 29.762 0.138 0.000 1.534 96 H HN -0.079 7.952 8.280 -0.414 0.000 0.523 97 F N -0.528 119.400 119.950 -0.036 0.000 2.495 97 F HA 0.210 4.796 4.527 0.098 0.000 0.327 97 F C -1.086 174.770 175.800 0.092 0.000 1.103 97 F CA -1.298 56.688 58.000 -0.022 0.000 0.949 97 F CB 2.887 41.644 39.000 -0.406 0.000 1.142 97 F HN -0.041 8.420 8.300 0.269 0.000 0.457 98 D N 2.191 122.687 120.400 0.161 0.000 2.382 98 D HA -0.096 3.963 4.640 -0.969 0.000 0.259 98 D C -0.312 176.045 176.300 0.094 0.000 1.224 98 D CA 0.663 54.415 54.000 -0.413 0.000 0.894 98 D CB 0.977 41.356 40.800 -0.702 0.000 1.127 98 D HN -0.048 8.484 8.370 0.269 0.000 0.487 99 E N 6.686 126.897 120.200 0.019 0.000 2.474 99 E HA 0.019 4.607 4.350 0.397 0.000 0.195 99 E C 0.057 176.614 176.600 -0.072 0.000 1.039 99 E CA -0.427 56.066 56.400 0.155 0.000 0.881 99 E CB 0.455 30.261 29.700 0.177 0.000 0.970 99 E HN -0.163 8.099 8.360 -0.164 0.000 0.486 100 D N -0.695 119.586 120.400 -0.200 0.000 2.269 100 D HA -0.064 4.500 4.640 -0.125 0.000 0.208 100 D C 0.079 176.228 176.300 -0.251 0.000 0.963 100 D CA 2.090 55.976 54.000 -0.191 0.000 0.864 100 D CB 0.416 41.102 40.800 -0.190 0.000 0.936 100 D HN 0.282 8.912 8.370 -0.295 -0.437 0.505 101 E N -2.104 117.850 120.200 -0.410 0.000 2.227 101 E HA 0.116 4.248 4.350 -0.364 0.000 0.268 101 E C -1.473 174.765 176.600 -0.603 0.000 0.990 101 E CA -1.034 55.041 56.400 -0.542 0.000 0.856 101 E CB 1.549 30.722 29.700 -0.878 0.000 1.159 101 E HN -0.656 7.405 8.360 -0.443 0.033 0.401 102 R N 3.439 123.687 120.500 -0.419 0.000 2.265 102 R HA -0.046 4.349 4.340 -0.225 -0.191 0.314 102 R C -0.361 175.748 176.300 -0.318 0.000 1.053 102 R CA -0.525 55.409 56.100 -0.277 0.000 0.931 102 R CB 0.920 31.157 30.300 -0.105 0.000 1.024 102 R HN 0.347 8.433 8.270 -0.308 0.000 0.457 103 W N 6.871 128.174 121.300 0.006 0.000 2.313 103 W HA 0.026 4.735 4.660 0.082 0.000 0.328 103 W C -0.286 176.261 176.519 0.046 0.000 1.197 103 W CA -0.434 56.937 57.345 0.043 0.000 1.235 103 W CB 0.977 30.453 29.460 0.027 0.000 1.158 103 W HN -0.158 8.201 8.180 0.042 -0.154 0.578 104 T N -2.495 112.270 114.554 0.352 0.000 2.907 104 T HA 0.405 4.849 4.350 0.158 0.000 0.290 104 T C -1.095 173.709 174.700 0.172 0.000 1.066 104 T CA -2.092 60.128 62.100 0.201 0.000 1.012 104 T CB 3.033 71.993 68.868 0.154 0.000 1.184 104 T HN 0.002 8.525 8.240 0.472 0.000 0.522 105 N N -0.109 118.652 118.700 0.102 0.000 2.389 105 N HA 0.098 4.881 4.740 0.071 0.000 0.260 105 N C -1.526 173.986 175.510 0.004 0.000 1.191 105 N CA 0.243 53.330 53.050 0.060 0.000 0.885 105 N CB 0.464 38.982 38.487 0.051 0.000 1.162 105 N HN 0.463 8.897 8.380 0.090 0.000 0.512 106 N N -1.460 117.233 118.700 -0.012 0.000 3.522 106 N HA 0.076 4.662 4.740 -0.257 0.000 0.328 106 N C -1.577 173.832 175.510 -0.169 0.000 1.623 106 N CA -1.206 51.778 53.050 -0.110 0.000 0.812 106 N CB 0.539 39.063 38.487 0.063 0.000 2.008 106 N HN -0.778 7.550 8.380 0.045 0.079 0.601 107 F N -2.890 117.142 119.950 0.136 0.000 2.740 107 F HA 0.118 4.927 4.527 0.223 -0.149 0.294 107 F C 0.455 176.361 175.800 0.176 0.000 1.225 107 F CA 0.259 58.364 58.000 0.176 0.000 1.426 107 F CB -1.310 37.771 39.000 0.136 0.000 1.021 107 F HN 0.152 8.628 8.300 0.294 0.000 0.508 108 R N -0.035 120.607 120.500 0.236 0.000 2.879 108 R HA -0.093 4.341 4.340 0.158 0.000 0.219 108 R C 0.528 176.912 176.300 0.142 0.000 1.167 108 R CA -0.104 56.097 56.100 0.168 0.000 1.062 108 R CB 0.491 30.861 30.300 0.116 0.000 1.093 108 R HN -0.746 7.680 8.270 0.168 -0.055 0.510 109 E N -1.930 118.286 120.200 0.027 0.000 2.095 109 E HA -0.318 3.908 4.350 -0.207 0.000 0.212 109 E C -0.193 176.046 176.600 -0.602 0.000 1.044 109 E CA 2.827 59.087 56.400 -0.233 0.000 0.857 109 E CB 0.110 29.728 29.700 -0.137 0.000 0.764 109 E HN 0.140 8.525 8.360 0.042 0.000 0.462 110 Y N -7.022 113.272 120.300 -0.010 0.000 2.553 110 Y HA 0.103 4.577 4.550 -0.127 0.000 0.347 110 Y C -1.822 174.200 175.900 0.202 0.000 1.019 110 Y CA -1.513 56.556 58.100 -0.052 0.000 1.032 110 Y CB 3.370 41.653 38.460 -0.294 0.000 1.284 110 Y HN -0.735 7.620 8.280 0.125 0.000 0.466 111 N N 0.867 119.838 118.700 0.452 0.000 2.437 111 N HA 0.218 5.113 4.740 0.258 0.000 0.259 111 N C -0.064 175.683 175.510 0.394 0.000 0.983 111 N CA -0.584 52.666 53.050 0.333 0.000 0.937 111 N CB 0.643 39.245 38.487 0.192 0.000 1.122 111 N HN 0.005 8.712 8.380 0.544 0.000 0.499 112 L N 5.886 127.314 121.223 0.342 0.000 2.056 112 L HA -0.322 3.959 4.340 -0.099 0.000 0.207 112 L C 0.415 177.339 176.870 0.089 0.000 1.078 112 L CA 3.266 58.159 54.840 0.087 0.000 0.749 112 L CB 0.065 42.105 42.059 -0.031 0.000 0.901 112 L HN -0.391 8.038 8.230 0.333 0.000 0.433 113 H N -0.703 118.364 119.070 -0.005 0.000 2.353 113 H HA -0.492 4.017 4.556 -0.079 0.000 0.300 113 H C 1.820 177.151 175.328 0.004 0.000 1.090 113 H CA 3.497 59.519 56.048 -0.043 0.000 1.327 113 H CB 0.160 29.877 29.762 -0.075 0.000 1.383 113 H HN 0.340 8.740 8.280 0.200 0.000 0.508 114 R N -1.507 118.985 120.500 -0.013 0.000 2.091 114 R HA -0.316 3.888 4.340 -0.226 0.000 0.238 114 R C 2.046 178.389 176.300 0.071 0.000 1.136 114 R CA 3.049 59.116 56.100 -0.054 0.000 0.959 114 R CB -0.509 29.819 30.300 0.046 0.000 0.856 114 R HN -0.100 8.224 8.270 0.089 0.000 0.437 115 V N -0.493 119.521 119.914 0.166 0.000 2.379 115 V HA -0.404 3.825 4.120 0.181 0.000 0.245 115 V C 1.521 177.711 176.094 0.160 0.000 1.044 115 V CA 3.943 66.350 62.300 0.178 0.000 1.036 115 V CB -0.255 31.683 31.823 0.192 0.000 0.664 115 V HN -0.629 7.593 8.190 0.196 0.085 0.453 116 A N -0.612 122.323 122.820 0.191 0.000 1.908 116 A HA -0.358 4.192 4.320 0.384 0.000 0.218 116 A C 1.782 179.409 177.584 0.071 0.000 1.181 116 A CA 3.389 55.546 52.037 0.201 0.000 0.627 116 A CB -1.045 18.012 19.000 0.094 0.000 0.818 116 A HN 0.137 8.380 8.150 0.154 0.000 0.445 117 A N -2.198 120.644 122.820 0.037 0.000 1.933 117 A HA -0.407 3.997 4.320 0.139 0.000 0.218 117 A C 1.337 179.000 177.584 0.132 0.000 1.175 117 A CA 3.213 55.293 52.037 0.072 0.000 0.628 117 A CB -0.735 18.209 19.000 -0.093 0.000 0.814 117 A HN -0.070 8.078 8.150 0.003 0.004 0.444 118 H N 0.208 119.275 119.070 -0.005 0.000 2.357 118 H HA -0.201 4.326 4.556 -0.049 0.000 0.301 118 H C 2.462 177.671 175.328 -0.198 0.000 1.082 118 H CA 3.374 59.380 56.048 -0.071 0.000 1.342 118 H CB 0.463 30.208 29.762 -0.028 0.000 1.389 118 H HN -0.526 7.761 8.280 0.177 0.099 0.511 119 E N -0.538 119.728 120.200 0.111 0.000 2.110 119 E HA -0.384 4.048 4.350 0.137 0.000 0.193 119 E C 2.392 178.968 176.600 -0.040 0.000 0.988 119 E CA 3.128 59.548 56.400 0.033 0.000 0.804 119 E CB -0.002 29.651 29.700 -0.078 0.000 0.745 119 E HN -0.122 8.311 8.360 0.123 0.000 0.458 120 L N -1.189 119.967 121.223 -0.111 0.000 2.046 120 L HA -0.423 3.807 4.340 -0.182 0.000 0.208 120 L C 2.144 178.804 176.870 -0.349 0.000 1.077 120 L CA 2.937 57.623 54.840 -0.257 0.000 0.747 120 L CB -0.517 41.286 42.059 -0.426 0.000 0.896 120 L HN 0.030 8.212 8.230 -0.069 0.006 0.432 121 G N -2.021 106.555 108.800 -0.373 0.000 2.440 121 G HA2 -0.427 3.164 3.960 -0.614 0.000 0.218 121 G HA3 -0.427 3.292 3.960 -0.401 0.000 0.218 121 G C 1.228 175.986 174.900 -0.237 0.000 1.154 121 G CA 2.391 47.236 45.100 -0.426 0.000 0.767 121 G HN -0.277 7.767 8.290 -0.255 0.093 0.552 122 H N 2.282 121.278 119.070 -0.124 0.000 2.389 122 H HA 0.108 4.724 4.556 -0.113 -0.127 0.299 122 H C 3.577 178.898 175.328 -0.010 0.000 1.081 122 H CA 1.217 57.219 56.048 -0.075 0.000 1.345 122 H CB -0.424 29.319 29.762 -0.032 0.000 1.393 122 H HN -0.414 7.586 8.280 -0.315 0.091 0.520 123 S N 1.061 116.847 115.700 0.144 0.000 2.428 123 S HA -0.154 4.507 4.470 0.319 0.000 0.230 123 S C 1.083 175.893 174.600 0.349 0.000 1.014 123 S CA 3.392 61.743 58.200 0.252 0.000 0.957 123 S CB -0.380 62.931 63.200 0.184 0.000 0.784 123 S HN -0.081 8.186 8.310 0.074 0.087 0.499 124 L N -3.830 117.458 121.223 0.107 0.000 2.599 124 L HA -0.141 4.397 4.340 0.329 0.000 0.230 124 L C 0.102 177.065 176.870 0.155 0.000 1.141 124 L CA 0.390 55.308 54.840 0.130 0.000 0.877 124 L CB -0.074 41.865 42.059 -0.199 0.000 1.009 124 L HN 0.171 8.144 8.230 -0.047 0.229 0.447 125 G N -3.404 105.458 108.800 0.103 0.000 2.157 125 G HA2 -0.348 3.621 3.960 0.015 0.000 0.248 125 G HA3 -0.348 3.631 3.960 0.033 0.000 0.248 125 G C -0.462 174.443 174.900 0.009 0.000 0.979 125 G CA 0.017 45.140 45.100 0.038 0.000 0.650 125 G HN -0.634 7.521 8.290 0.114 0.203 0.529 126 L N 0.421 121.638 121.223 -0.010 0.000 2.313 126 L HA 0.144 4.478 4.340 -0.009 0.000 0.282 126 L C -0.584 176.276 176.870 -0.017 0.000 1.092 126 L CA -0.271 54.553 54.840 -0.027 0.000 0.831 126 L CB -0.119 41.896 42.059 -0.074 0.000 1.159 126 L HN 0.071 8.235 8.230 -0.028 0.049 0.442 127 S N 4.420 120.104 115.700 -0.026 0.000 2.686 127 S HA -0.021 4.388 4.470 -0.102 0.000 0.270 127 S C -0.480 174.095 174.600 -0.042 0.000 1.194 127 S CA -0.601 57.559 58.200 -0.068 0.000 0.990 127 S CB 0.922 64.088 63.200 -0.056 0.000 1.029 127 S HN 0.260 8.559 8.310 -0.018 0.000 0.560 128 H N -0.797 118.326 119.070 0.088 0.000 2.757 128 H HA -0.018 4.664 4.556 0.027 -0.111 0.370 128 H C -0.214 175.109 175.328 -0.009 0.000 1.172 128 H CA 0.875 56.951 56.048 0.047 0.000 1.426 128 H CB 0.666 30.470 29.762 0.071 0.000 1.438 128 H HN 0.132 8.288 8.280 -0.206 0.000 0.612 129 S N -0.082 115.679 115.700 0.102 0.000 2.667 129 S HA 0.403 4.887 4.470 0.024 0.000 0.292 129 S C -0.394 174.171 174.600 -0.059 0.000 1.126 129 S CA -2.140 56.070 58.200 0.017 0.000 0.881 129 S CB 1.193 64.401 63.200 0.014 0.000 1.132 129 S HN 0.104 8.476 8.310 0.103 0.000 0.492 130 T N -1.805 112.715 114.554 -0.057 0.000 3.145 130 T HA 0.193 4.442 4.350 -0.168 0.000 0.255 130 T C -0.311 174.346 174.700 -0.071 0.000 1.039 130 T CA -1.037 61.006 62.100 -0.095 0.000 0.928 130 T CB 0.214 69.049 68.868 -0.055 0.000 1.029 130 T HN 0.311 8.534 8.240 -0.028 0.000 0.554 131 D N 2.158 122.532 120.400 -0.044 0.000 2.312 131 D HA 0.031 4.670 4.640 -0.002 0.000 0.252 131 D C 1.222 177.529 176.300 0.013 0.000 1.150 131 D CA -0.609 53.386 54.000 -0.008 0.000 0.870 131 D CB 1.208 42.012 40.800 0.008 0.000 1.153 131 D HN -0.825 7.443 8.370 -0.040 0.078 0.457 132 I N 5.383 125.979 120.570 0.044 0.000 2.226 132 I HA -0.348 3.929 4.170 0.179 0.000 0.245 132 I C 0.839 177.021 176.117 0.108 0.000 1.100 132 I CA 1.687 63.053 61.300 0.110 0.000 1.374 132 I CB 0.212 38.268 38.000 0.092 0.000 1.057 132 I HN 0.470 8.700 8.210 0.034 0.000 0.413 133 G N -3.870 104.967 108.800 0.063 0.000 2.848 133 G HA2 -0.091 3.898 3.960 0.050 0.000 0.208 133 G HA3 -0.091 3.887 3.960 0.030 0.000 0.208 133 G C -1.235 173.691 174.900 0.043 0.000 1.152 133 G CA -0.503 44.625 45.100 0.046 0.000 0.789 133 G HN -0.359 8.253 8.290 0.047 -0.294 0.531 134 A N -0.553 122.301 122.820 0.056 0.000 2.362 134 A HA 0.015 4.500 4.320 0.031 -0.146 0.276 134 A C -0.137 177.494 177.584 0.079 0.000 1.153 134 A CA -0.417 51.649 52.037 0.048 0.000 0.813 134 A CB 0.496 19.516 19.000 0.033 0.000 1.081 134 A HN -0.672 7.311 8.150 0.061 0.203 0.507 135 L N 3.301 124.554 121.223 0.049 0.000 2.275 135 L HA -0.185 4.204 4.340 0.082 0.000 0.215 135 L C 1.779 178.723 176.870 0.123 0.000 1.119 135 L CA 1.664 56.546 54.840 0.070 0.000 0.790 135 L CB 0.082 42.150 42.059 0.015 0.000 0.919 135 L HN -0.167 8.248 8.230 0.023 -0.171 0.443 136 M N -2.742 116.864 119.600 0.010 0.000 3.520 136 M HA -0.102 3.961 4.480 -0.694 0.000 0.188 136 M C -0.803 175.635 176.300 0.230 0.000 1.400 136 M CA -2.280 52.948 55.300 -0.119 0.000 1.553 136 M CB -3.303 29.214 32.600 -0.138 0.000 1.333 136 M HN -0.328 7.935 8.290 0.008 0.032 0.452 137 Y N 4.417 124.823 120.300 0.177 0.000 2.465 137 Y HA -0.054 4.516 4.550 0.033 0.000 0.331 137 Y C -0.999 174.904 175.900 0.004 0.000 1.102 137 Y CA -0.063 58.077 58.100 0.066 0.000 1.358 137 Y CB 0.477 38.938 38.460 0.001 0.000 1.213 137 Y HN 0.065 8.463 8.280 0.408 0.127 0.525 138 P HA -0.139 3.781 4.420 -0.832 0.000 0.208 138 P C -0.702 176.633 177.300 0.059 0.000 1.180 138 P CA 1.251 64.175 63.100 -0.293 0.000 0.935 138 P CB 0.365 31.901 31.700 -0.272 0.000 0.785 139 S N -1.914 113.945 115.700 0.265 0.000 2.645 139 S HA -0.032 4.514 4.470 0.127 0.000 0.266 139 S C -1.244 173.436 174.600 0.133 0.000 1.258 139 S CA -1.184 57.129 58.200 0.187 0.000 0.990 139 S CB 1.390 64.693 63.200 0.171 0.000 0.967 139 S HN -0.707 7.837 8.310 0.390 0.000 0.556 140 Y N 0.840 121.123 120.300 -0.028 0.000 2.304 140 Y HA 0.042 4.535 4.550 -0.094 0.000 0.328 140 Y C -0.847 174.901 175.900 -0.253 0.000 1.123 140 Y CA 0.668 58.706 58.100 -0.104 0.000 1.218 140 Y CB 0.727 39.177 38.460 -0.017 0.000 1.207 140 Y HN -0.065 8.347 8.280 0.220 0.000 0.495 141 T N 3.057 117.008 114.554 -1.005 0.000 2.787 141 T HA 0.177 4.272 4.350 -0.425 0.000 0.297 141 T C -1.765 172.410 174.700 -0.875 0.000 1.221 141 T CA -2.275 59.384 62.100 -0.736 0.000 1.006 141 T CB 2.272 70.698 68.868 -0.737 0.000 1.328 141 T HN -0.198 7.234 8.240 -1.346 0.000 0.509 142 F N 0.780 120.558 119.950 -0.287 0.000 2.391 142 F HA 0.167 4.608 4.527 -0.144 0.000 0.359 142 F C 0.174 175.902 175.800 -0.120 0.000 1.122 142 F CA 0.180 58.092 58.000 -0.147 0.000 1.120 142 F CB 0.875 39.851 39.000 -0.039 0.000 1.142 142 F HN 0.173 8.508 8.300 0.058 0.000 0.483 143 S N 5.305 121.029 115.700 0.040 0.000 2.722 143 S HA 0.247 4.733 4.470 0.028 0.000 0.292 143 S C 0.638 175.308 174.600 0.116 0.000 1.135 143 S CA -1.155 57.071 58.200 0.043 0.000 1.003 143 S CB 1.923 65.120 63.200 -0.005 0.000 1.067 143 S HN 0.215 8.523 8.310 -0.002 0.000 0.546 144 G N 0.558 109.405 108.800 0.079 0.000 2.792 144 G HA2 -0.034 3.959 3.960 0.056 0.000 0.147 144 G HA3 -0.034 3.953 3.960 0.046 0.000 0.147 144 G C -0.990 173.998 174.900 0.147 0.000 1.838 144 G CA -0.609 44.538 45.100 0.078 0.000 0.980 144 G HN 0.065 8.387 8.290 0.053 0.000 0.436 145 D N 0.528 120.994 120.400 0.110 0.000 2.329 145 D HA 0.010 4.795 4.640 0.241 0.000 0.246 145 D C -0.431 175.918 176.300 0.082 0.000 1.111 145 D CA 0.008 54.092 54.000 0.139 0.000 0.941 145 D CB 1.139 41.995 40.800 0.092 0.000 1.169 145 D HN -0.068 8.343 8.370 0.068 0.000 0.441 146 V N 2.289 122.240 119.914 0.061 0.000 2.356 146 V HA -0.080 4.016 4.120 -0.039 0.000 0.258 146 V C -0.597 175.461 176.094 -0.059 0.000 1.065 146 V CA 0.430 62.713 62.300 -0.029 0.000 0.935 146 V CB -0.554 31.220 31.823 -0.082 0.000 1.061 146 V HN 0.083 8.332 8.190 0.098 0.000 0.484 147 Q N 4.242 123.997 119.800 -0.076 0.000 2.418 147 Q HA 0.315 4.581 4.340 -0.124 0.000 0.282 147 Q C -1.494 174.424 176.000 -0.136 0.000 1.044 147 Q CA -1.350 54.393 55.803 -0.100 0.000 0.813 147 Q CB 3.362 32.068 28.738 -0.053 0.000 1.428 147 Q HN -0.084 8.148 8.270 -0.064 0.000 0.402 148 L N 0.659 121.768 121.223 -0.190 0.000 2.397 148 L HA -0.077 4.131 4.340 -0.219 0.000 0.271 148 L C 0.047 176.855 176.870 -0.103 0.000 1.148 148 L CA -0.131 54.584 54.840 -0.209 0.000 0.825 148 L CB 0.164 42.034 42.059 -0.315 0.000 1.117 148 L HN 0.247 8.358 8.230 -0.199 0.000 0.456 149 A N 3.368 126.151 122.820 -0.062 0.000 2.252 149 A HA 0.197 4.504 4.320 -0.022 0.000 0.305 149 A C 0.038 177.618 177.584 -0.007 0.000 1.097 149 A CA -0.935 51.089 52.037 -0.022 0.000 0.849 149 A CB 1.758 20.757 19.000 -0.002 0.000 1.142 149 A HN 0.285 8.397 8.150 -0.063 0.000 0.499 150 Q N 0.429 120.232 119.800 0.004 0.000 2.084 150 Q HA -0.350 3.998 4.340 0.013 0.000 0.202 150 Q C 1.252 177.269 176.000 0.028 0.000 0.978 150 Q CA 3.783 59.595 55.803 0.015 0.000 0.844 150 Q CB -0.353 28.394 28.738 0.014 0.000 0.898 150 Q HN 0.522 8.794 8.270 0.003 0.000 0.426 151 D N -1.917 118.499 120.400 0.027 0.000 2.123 151 D HA -0.288 4.373 4.640 0.035 0.000 0.196 151 D C 1.539 177.874 176.300 0.057 0.000 0.992 151 D CA 3.657 57.678 54.000 0.036 0.000 0.833 151 D CB -0.519 40.299 40.800 0.029 0.000 0.954 151 D HN 0.389 8.765 8.370 0.021 0.007 0.455 152 D N -0.858 119.580 120.400 0.063 0.000 2.123 152 D HA -0.153 4.570 4.640 0.138 0.000 0.200 152 D C 2.315 178.704 176.300 0.148 0.000 0.976 152 D CA 3.450 57.522 54.000 0.120 0.000 0.831 152 D CB -0.223 40.641 40.800 0.107 0.000 0.974 152 D HN -0.821 7.483 8.370 0.041 0.091 0.469 153 I N 0.766 121.387 120.570 0.086 0.000 2.142 153 I HA -0.590 3.656 4.170 0.127 0.000 0.240 153 I C 1.718 177.899 176.117 0.107 0.000 1.078 153 I CA 4.303 65.658 61.300 0.093 0.000 1.343 153 I CB -0.035 37.989 38.000 0.041 0.000 1.046 153 I HN 0.162 8.332 8.210 0.047 0.068 0.405 154 D N -0.721 119.726 120.400 0.079 0.000 2.144 154 D HA -0.245 4.438 4.640 0.072 0.000 0.199 154 D C 2.868 179.220 176.300 0.086 0.000 0.984 154 D CA 3.685 57.728 54.000 0.072 0.000 0.834 154 D CB -0.754 40.077 40.800 0.051 0.000 0.955 154 D HN 0.339 8.640 8.370 0.064 0.107 0.465 155 G N 0.172 109.028 108.800 0.093 0.000 2.480 155 G HA2 -0.303 3.696 3.960 0.065 0.000 0.216 155 G HA3 -0.303 3.712 3.960 0.092 0.000 0.216 155 G C 1.135 176.110 174.900 0.125 0.000 1.200 155 G CA 1.995 47.150 45.100 0.092 0.000 0.782 155 G HN -0.238 8.100 8.290 0.092 0.007 0.554 156 I N 2.241 122.922 120.570 0.186 0.000 2.252 156 I HA -0.408 3.899 4.170 0.229 0.000 0.245 156 I C 1.398 177.669 176.117 0.257 0.000 1.102 156 I CA 1.707 63.154 61.300 0.245 0.000 1.385 156 I CB 0.163 38.360 38.000 0.328 0.000 1.064 156 I HN -0.341 7.994 8.210 0.209 0.000 0.414 157 Q N -0.641 119.280 119.800 0.201 0.000 2.119 157 Q HA -0.352 4.260 4.340 0.206 -0.149 0.201 157 Q C 2.498 178.581 176.000 0.139 0.000 0.972 157 Q CA 2.821 58.728 55.803 0.174 0.000 0.847 157 Q CB 0.087 28.901 28.738 0.126 0.000 0.903 157 Q HN -0.152 8.229 8.270 0.184 0.000 0.433 158 A N -0.956 121.925 122.820 0.101 0.000 1.902 158 A HA -0.214 4.136 4.320 0.050 0.000 0.217 158 A C 1.840 179.440 177.584 0.026 0.000 1.181 158 A CA 2.626 54.697 52.037 0.056 0.000 0.623 158 A CB -0.729 18.295 19.000 0.039 0.000 0.818 158 A HN 0.078 8.175 8.150 0.104 0.116 0.443 159 I N -2.372 118.211 120.570 0.021 0.000 2.142 159 I HA -0.398 3.688 4.170 -0.139 0.000 0.240 159 I C 1.283 177.251 176.117 -0.248 0.000 1.078 159 I CA 3.263 64.487 61.300 -0.126 0.000 1.343 159 I CB 0.235 38.155 38.000 -0.134 0.000 1.046 159 I HN -0.611 7.641 8.210 0.071 0.000 0.405 160 Y N -3.898 116.426 120.300 0.041 0.000 2.265 160 Y HA -0.036 4.528 4.550 0.023 0.000 0.290 160 Y C 0.134 176.052 175.900 0.031 0.000 1.137 160 Y CA 1.359 59.479 58.100 0.033 0.000 1.147 160 Y CB 2.099 40.583 38.460 0.039 0.000 1.104 160 Y HN -0.617 7.825 8.280 0.271 0.000 0.514 161 G N -4.781 104.156 108.800 0.228 0.000 2.324 161 G HA2 -0.048 3.986 3.960 0.100 0.000 0.293 161 G HA3 -0.048 3.983 3.960 0.117 0.000 0.293 161 G C -2.854 172.120 174.900 0.123 0.000 1.297 161 G CA -0.431 44.749 45.100 0.133 0.000 0.853 161 G HN -0.741 7.686 8.290 0.289 0.037 0.535 162 R N -1.785 118.768 120.500 0.089 0.000 2.459 162 R HA 0.118 4.512 4.340 0.090 0.000 0.281 162 R C 0.060 176.403 176.300 0.073 0.000 1.050 162 R CA -0.688 55.460 56.100 0.079 0.000 1.055 162 R CB 1.260 31.596 30.300 0.061 0.000 1.045 162 R HN 0.195 8.510 8.270 0.076 0.000 0.495 163 S N 2.122 117.865 115.700 0.071 0.000 3.024 163 S HA 0.006 4.514 4.470 0.063 0.000 0.316 163 S C 0.630 175.260 174.600 0.050 0.000 1.197 163 S CA 0.347 58.584 58.200 0.062 0.000 1.097 163 S CB -0.960 62.279 63.200 0.065 0.000 1.471 163 S HN 0.715 9.070 8.310 0.074 0.000 0.543 164 Q N 5.822 125.650 119.800 0.047 0.000 2.283 164 Q HA -0.100 4.262 4.340 0.036 0.000 0.223 164 Q C -0.980 175.041 176.000 0.035 0.000 0.918 164 Q CA 0.308 56.134 55.803 0.038 0.000 0.952 164 Q CB -1.044 27.715 28.738 0.036 0.000 1.030 164 Q HN 0.073 8.361 8.270 0.050 0.012 0.452 165 N N -0.863 117.859 118.700 0.037 0.000 2.732 165 N HA 0.196 4.954 4.740 0.030 0.000 0.235 165 N C -2.285 173.246 175.510 0.035 0.000 1.466 165 N CA -1.080 51.990 53.050 0.034 0.000 0.751 165 N CB 1.138 39.646 38.487 0.035 0.000 1.317 165 N HN -0.451 7.809 8.380 0.041 0.144 0.525 166 P HA 0.183 4.624 4.420 0.035 0.000 0.220 166 P C -1.618 175.699 177.300 0.027 0.000 1.778 166 P CA -0.757 62.362 63.100 0.031 0.000 0.912 166 P CB -0.905 30.812 31.700 0.028 0.000 1.861 167 V N 1.713 121.644 119.914 0.028 0.000 2.389 167 V HA -0.037 4.096 4.120 0.022 0.000 0.264 167 V C 0.358 176.468 176.094 0.026 0.000 1.049 167 V CA -0.333 61.982 62.300 0.024 0.000 0.932 167 V CB -0.391 31.445 31.823 0.023 0.000 1.011 167 V HN -0.340 7.788 8.190 0.031 0.081 0.475 168 Q N 8.673 128.487 119.800 0.024 0.000 1.967 168 Q HA -0.169 4.188 4.340 0.028 0.000 0.202 168 Q C -0.438 175.576 176.000 0.023 0.000 0.985 168 Q CA 0.971 56.788 55.803 0.024 0.000 0.839 168 Q CB -1.171 27.580 28.738 0.021 0.000 0.906 168 Q HN 0.472 8.754 8.270 0.021 0.000 0.423 169 P HA 0.000 4.430 4.420 0.017 0.000 0.216 169 P CA 0.000 63.110 63.100 0.017 0.000 0.800 169 P CB 0.000 31.709 31.700 0.014 0.000 0.726