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 1iwx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 0.935 120.840 119.914 -0.014 0.000 2.333 2 V HA 0.326 4.712 4.120 0.153 -0.175 0.274 2 V C -0.570 175.561 176.094 0.061 0.000 1.028 2 V CA -0.545 61.801 62.300 0.077 0.000 0.851 2 V CB 0.373 32.232 31.823 0.059 0.000 1.000 2 V HN 0.317 8.478 8.190 -0.048 0.000 0.456 3 F N 8.192 128.148 119.950 0.011 0.000 2.459 3 F HA -0.178 4.580 4.527 -0.057 -0.266 0.346 3 F C 0.412 176.187 175.800 -0.042 0.000 1.128 3 F CA 0.793 58.761 58.000 -0.053 0.000 1.268 3 F CB 1.350 40.265 39.000 -0.143 0.000 1.161 3 F HN -0.071 8.536 8.300 0.512 0.000 0.583 4 E N 3.598 123.864 120.200 0.110 0.000 2.366 4 E HA 0.027 4.424 4.350 0.078 0.000 0.266 4 E C 0.453 177.020 176.600 -0.054 0.000 1.051 4 E CA -0.713 55.717 56.400 0.050 0.000 0.884 4 E CB 2.128 31.842 29.700 0.023 0.000 1.006 4 E HN -0.209 8.674 8.360 0.067 -0.483 0.417 5 R N 4.946 125.390 120.500 -0.093 0.000 2.122 5 R HA -0.364 3.632 4.340 -0.573 0.000 0.236 5 R C 1.598 177.805 176.300 -0.155 0.000 1.129 5 R CA 4.147 60.114 56.100 -0.220 0.000 0.925 5 R CB -0.258 30.042 30.300 -0.000 0.000 0.850 5 R HN 0.595 8.868 8.270 0.004 0.000 0.431 6 c N -3.342 115.226 118.600 -0.052 0.000 2.425 6 c HA -0.155 4.396 4.570 -0.031 0.000 0.277 6 c C 2.133 176.213 174.090 -0.018 0.000 1.280 6 c CA 2.040 58.353 56.329 -0.027 0.000 1.744 6 c CB -1.903 40.604 42.510 -0.004 0.000 1.989 6 c HN -0.327 8.373 8.230 -0.028 -0.487 0.491 7 E N 1.749 121.953 120.200 0.007 0.000 2.058 7 E HA -0.429 3.948 4.350 0.045 0.000 0.194 7 E C 1.889 178.539 176.600 0.083 0.000 0.997 7 E CA 3.165 59.603 56.400 0.063 0.000 0.801 7 E CB -0.552 29.202 29.700 0.090 0.000 0.746 7 E HN -0.379 8.472 8.360 0.005 -0.488 0.450 8 L N 0.115 121.339 121.223 0.001 0.000 2.017 8 L HA -0.332 3.799 4.340 -0.348 0.000 0.208 8 L C 1.568 178.306 176.870 -0.219 0.000 1.073 8 L CA 2.997 57.667 54.840 -0.283 0.000 0.745 8 L CB -0.632 41.065 42.059 -0.604 0.000 0.894 8 L HN -0.340 7.879 8.230 -0.018 0.000 0.432 9 A N -1.197 121.535 122.820 -0.147 0.000 1.883 9 A HA -0.382 3.895 4.320 -0.071 0.000 0.217 9 A C 2.233 179.791 177.584 -0.043 0.000 1.186 9 A CA 3.137 55.131 52.037 -0.071 0.000 0.624 9 A CB -0.740 18.246 19.000 -0.023 0.000 0.822 9 A HN -0.368 7.691 8.150 -0.151 0.000 0.444 10 R N -2.782 117.702 120.500 -0.027 0.000 2.096 10 R HA -0.337 3.999 4.340 -0.006 0.000 0.235 10 R C 2.591 178.880 176.300 -0.018 0.000 1.127 10 R CA 3.468 59.562 56.100 -0.010 0.000 0.968 10 R CB -0.084 30.219 30.300 0.004 0.000 0.861 10 R HN -0.391 7.864 8.270 -0.025 0.000 0.440 11 T N 3.094 117.633 114.554 -0.026 0.000 2.746 11 T HA -0.318 4.033 4.350 0.002 0.000 0.267 11 T C 1.908 176.559 174.700 -0.082 0.000 1.039 11 T CA 5.048 67.131 62.100 -0.028 0.000 1.142 11 T CB -0.431 68.442 68.868 0.009 0.000 0.866 11 T HN -0.331 7.805 8.240 -0.027 0.088 0.444 12 L N -0.172 120.976 121.223 -0.126 0.000 2.093 12 L HA -0.369 3.868 4.340 -0.172 0.000 0.208 12 L C 1.321 178.130 176.870 -0.102 0.000 1.085 12 L CA 3.023 57.776 54.840 -0.146 0.000 0.755 12 L CB -0.566 41.401 42.059 -0.152 0.000 0.904 12 L HN -0.043 8.104 8.230 -0.138 0.000 0.435 13 K N -0.445 119.925 120.400 -0.050 0.000 2.026 13 K HA -0.356 3.959 4.320 -0.008 0.000 0.208 13 K C 2.903 179.490 176.600 -0.022 0.000 1.048 13 K CA 3.360 59.636 56.287 -0.018 0.000 0.929 13 K CB -0.324 32.179 32.500 0.005 0.000 0.713 13 K HN -0.451 7.772 8.250 -0.046 0.000 0.439 14 R N -1.307 119.178 120.500 -0.025 0.000 2.127 14 R HA -0.250 4.084 4.340 -0.011 0.000 0.238 14 R C 1.977 178.257 176.300 -0.034 0.000 1.134 14 R CA 2.681 58.769 56.100 -0.020 0.000 0.975 14 R CB -0.070 30.222 30.300 -0.014 0.000 0.865 14 R HN -0.480 7.774 8.270 -0.026 0.000 0.447 15 L N -3.825 117.361 121.223 -0.062 0.000 2.612 15 L HA 0.127 4.427 4.340 -0.067 0.000 0.230 15 L C -0.491 176.315 176.870 -0.107 0.000 1.140 15 L CA -0.329 54.458 54.840 -0.088 0.000 0.896 15 L CB -0.246 41.741 42.059 -0.120 0.000 1.065 15 L HN -0.627 7.436 8.230 -0.071 0.124 0.447 16 G N -1.418 107.342 108.800 -0.066 0.000 2.149 16 G HA2 -0.415 3.552 3.960 0.011 0.000 0.235 16 G HA3 -0.415 3.535 3.960 -0.016 0.000 0.235 16 G C 0.166 175.053 174.900 -0.023 0.000 1.018 16 G CA 0.715 45.801 45.100 -0.023 0.000 0.728 16 G HN -0.255 7.816 8.290 -0.052 0.187 0.508 17 M N -2.608 116.930 119.600 -0.103 0.000 2.447 17 M HA -0.108 4.273 4.480 -0.164 0.000 0.264 17 M C 0.245 176.644 176.300 0.165 0.000 1.095 17 M CA 0.581 55.784 55.300 -0.162 0.000 1.125 17 M CB -0.156 32.108 32.600 -0.559 0.000 1.389 17 M HN -0.591 7.629 8.290 -0.116 0.000 0.459 18 D N -0.386 120.099 120.400 0.141 0.000 2.349 18 D HA -0.188 4.599 4.640 0.245 0.000 0.266 18 D C 1.203 177.618 176.300 0.192 0.000 1.293 18 D CA 1.764 55.875 54.000 0.186 0.000 0.926 18 D CB -0.882 39.985 40.800 0.112 0.000 1.090 18 D HN -0.295 8.121 8.370 0.077 0.000 0.502 19 G N 5.257 114.193 108.800 0.228 0.000 2.143 19 G HA2 -0.421 3.648 3.960 0.111 0.000 0.249 19 G HA3 -0.421 3.601 3.960 0.104 0.000 0.249 19 G C -0.609 174.381 174.900 0.151 0.000 0.981 19 G CA -0.039 45.148 45.100 0.145 0.000 0.665 19 G HN 0.284 8.742 8.290 0.280 0.000 0.528 20 Y N 3.652 124.068 120.300 0.194 0.000 2.729 20 Y HA -0.325 4.288 4.550 0.105 0.000 0.331 20 Y C 0.675 176.655 175.900 0.134 0.000 1.208 20 Y CA 1.519 59.720 58.100 0.170 0.000 1.521 20 Y CB 0.476 39.063 38.460 0.212 0.000 1.233 20 Y HN -0.731 7.783 8.280 0.476 0.051 0.539 21 R N 5.040 125.200 120.500 -0.567 0.000 3.387 21 R HA -0.408 3.733 4.340 -0.332 0.000 0.254 21 R C -0.547 175.660 176.300 -0.154 0.000 1.006 21 R CA 1.017 56.907 56.100 -0.350 0.000 0.677 21 R CB -2.767 27.328 30.300 -0.342 0.000 1.063 21 R HN 0.712 8.511 8.270 -0.785 0.000 0.453 22 G N -5.731 103.007 108.800 -0.102 0.000 2.179 22 G HA2 -0.348 3.585 3.960 -0.046 0.000 0.260 22 G HA3 -0.348 3.565 3.960 -0.079 0.000 0.260 22 G C -0.459 174.403 174.900 -0.064 0.000 0.977 22 G CA -0.148 44.911 45.100 -0.067 0.000 0.641 22 G HN -0.182 8.024 8.290 -0.101 0.023 0.533 23 I N 2.822 123.357 120.570 -0.058 0.000 2.307 23 I HA 0.105 4.147 4.170 -0.215 0.000 0.289 23 I C -0.651 175.442 176.117 -0.040 0.000 1.021 23 I CA -1.364 59.826 61.300 -0.185 0.000 1.224 23 I CB 0.378 38.059 38.000 -0.532 0.000 1.376 23 I HN -0.447 7.599 8.210 0.002 0.166 0.470 24 S N 7.000 122.683 115.700 -0.029 0.000 2.573 24 S HA -0.068 4.469 4.470 0.112 0.000 0.277 24 S C 1.082 175.777 174.600 0.157 0.000 1.346 24 S CA -0.243 58.002 58.200 0.076 0.000 1.034 24 S CB 1.252 64.494 63.200 0.071 0.000 0.879 24 S HN 0.256 8.535 8.310 -0.052 0.000 0.528 25 L N 2.800 124.166 121.223 0.237 0.000 2.043 25 L HA -0.347 4.275 4.340 0.470 0.000 0.212 25 L C 1.187 178.201 176.870 0.240 0.000 1.075 25 L CA 3.268 58.285 54.840 0.295 0.000 0.752 25 L CB -0.339 41.830 42.059 0.183 0.000 0.891 25 L HN -0.189 8.356 8.230 0.193 -0.200 0.432 26 A N -3.357 119.571 122.820 0.179 0.000 1.972 26 A HA -0.414 4.037 4.320 0.219 0.000 0.219 26 A C 1.988 179.661 177.584 0.149 0.000 1.169 26 A CA 3.107 55.260 52.037 0.193 0.000 0.635 26 A CB -1.059 18.063 19.000 0.203 0.000 0.810 26 A HN 0.328 8.563 8.150 0.160 0.011 0.446 27 N N -1.418 117.343 118.700 0.102 0.000 2.166 27 N HA -0.259 4.584 4.740 0.173 0.000 0.186 27 N C 1.862 177.381 175.510 0.014 0.000 1.019 27 N CA 3.617 56.715 53.050 0.080 0.000 0.856 27 N CB -0.103 38.382 38.487 -0.004 0.000 0.993 27 N HN -0.589 7.843 8.380 0.087 0.000 0.426 28 W N -1.195 120.108 121.300 0.004 0.000 2.418 28 W HA -0.290 4.279 4.660 -0.151 0.000 0.292 28 W C 1.883 178.407 176.519 0.007 0.000 1.213 28 W CA 2.976 60.286 57.345 -0.058 0.000 1.283 28 W CB -0.172 29.252 29.460 -0.060 0.000 1.119 28 W HN -0.920 7.250 8.180 0.130 0.088 0.542 29 M N -1.144 118.593 119.600 0.228 0.000 2.086 29 M HA -0.415 4.162 4.480 0.162 0.000 0.261 29 M C 2.386 178.639 176.300 -0.078 0.000 1.067 29 M CA 2.666 58.037 55.300 0.119 0.000 1.116 29 M CB -1.201 31.481 32.600 0.136 0.000 1.348 29 M HN 0.040 8.475 8.290 0.241 0.000 0.407 30 c N 0.182 118.545 118.600 -0.394 0.000 2.398 30 c HA -0.356 3.504 4.570 -1.182 0.000 0.276 30 c C 1.921 175.982 174.090 -0.049 0.000 1.222 30 c CA 3.986 59.955 56.329 -0.600 0.000 1.746 30 c CB -1.763 40.505 42.510 -0.403 0.000 2.039 30 c HN -0.169 7.891 8.230 -0.284 0.000 0.470 31 L N 0.867 122.135 121.223 0.075 0.000 1.989 31 L HA -0.351 4.073 4.340 0.140 0.000 0.211 31 L C 1.410 178.336 176.870 0.093 0.000 1.071 31 L CA 3.467 58.359 54.840 0.088 0.000 0.749 31 L CB -0.308 41.692 42.059 -0.098 0.000 0.890 31 L HN -0.382 7.896 8.230 0.080 0.000 0.431 32 A N -2.196 120.728 122.820 0.173 0.000 1.933 32 A HA -0.251 4.292 4.320 0.116 -0.154 0.218 32 A C 2.147 179.700 177.584 -0.051 0.000 1.175 32 A CA 2.881 54.999 52.037 0.135 0.000 0.628 32 A CB -0.768 18.333 19.000 0.168 0.000 0.814 32 A HN -0.268 8.016 8.150 0.224 0.000 0.444 33 K N -1.024 119.261 120.400 -0.191 0.000 2.026 33 K HA -0.231 3.296 4.320 -1.321 0.000 0.208 33 K C 2.555 178.791 176.600 -0.606 0.000 1.048 33 K CA 2.878 58.706 56.287 -0.766 0.000 0.929 33 K CB -0.272 31.782 32.500 -0.744 0.000 0.713 33 K HN -0.193 8.008 8.250 -0.051 0.018 0.439 34 W N -2.279 118.928 121.300 -0.155 0.000 2.576 34 W HA -0.140 4.468 4.660 -0.088 0.000 0.270 34 W C 2.187 178.681 176.519 -0.041 0.000 1.255 34 W CA 1.787 59.082 57.345 -0.084 0.000 1.314 34 W CB 0.181 29.608 29.460 -0.054 0.000 1.101 34 W HN -0.416 7.723 8.180 -0.068 0.000 0.595 35 E N -0.792 119.497 120.200 0.147 0.000 2.047 35 E HA -0.182 4.272 4.350 0.174 0.000 0.191 35 E C 1.458 178.099 176.600 0.068 0.000 0.987 35 E CA 2.406 58.884 56.400 0.129 0.000 0.799 35 E CB 0.115 29.891 29.700 0.127 0.000 0.752 35 E HN -0.271 8.160 8.360 0.118 0.000 0.449 36 S N -5.832 109.858 115.700 -0.016 0.000 2.733 36 S HA 0.128 4.597 4.470 -0.002 0.000 0.270 36 S C 0.833 175.371 174.600 -0.103 0.000 1.062 36 S CA 0.252 58.433 58.200 -0.031 0.000 1.256 36 S CB 2.611 65.802 63.200 -0.014 0.000 1.187 36 S HN -0.469 7.804 8.310 -0.061 0.000 0.666 37 G N 3.664 112.312 108.800 -0.253 0.000 2.273 37 G HA2 -0.366 3.295 3.960 -0.669 0.000 0.280 37 G HA3 -0.366 3.425 3.960 -0.282 0.000 0.280 37 G C -0.454 174.284 174.900 -0.271 0.000 1.047 37 G CA 1.020 45.876 45.100 -0.406 0.000 0.869 37 G HN -0.345 7.778 8.290 -0.279 0.000 0.502 38 Y N -8.189 112.063 120.300 -0.080 0.000 4.272 38 Y HA -0.520 3.947 4.550 -0.138 0.000 0.232 38 Y C -1.667 174.247 175.900 0.023 0.000 1.149 38 Y CA 0.142 58.206 58.100 -0.059 0.000 1.961 38 Y CB -3.333 35.125 38.460 -0.003 0.000 1.611 38 Y HN -0.565 7.572 8.280 -0.201 0.023 0.682 39 N N -0.171 118.590 118.700 0.102 0.000 2.469 39 N HA 0.465 5.455 4.740 0.127 -0.173 0.253 39 N C 1.132 176.679 175.510 0.062 0.000 0.970 39 N CA -2.031 51.072 53.050 0.088 0.000 0.940 39 N CB 1.627 40.140 38.487 0.043 0.000 1.128 39 N HN -0.911 7.471 8.380 0.041 0.023 0.503 40 T N 4.966 119.576 114.554 0.093 0.000 2.962 40 T HA -0.228 4.137 4.350 0.026 0.000 0.270 40 T C 0.960 175.700 174.700 0.066 0.000 1.088 40 T CA 2.385 64.525 62.100 0.067 0.000 1.127 40 T CB 0.296 69.228 68.868 0.107 0.000 0.883 40 T HN 0.536 8.856 8.240 0.134 0.000 0.493 41 R N -0.374 120.163 120.500 0.061 0.000 2.334 41 R HA 0.117 4.505 4.340 0.080 0.000 0.216 41 R C -0.496 175.842 176.300 0.063 0.000 0.905 41 R CA -1.204 54.934 56.100 0.065 0.000 1.064 41 R CB -0.177 30.152 30.300 0.048 0.000 1.046 41 R HN -0.649 7.874 8.270 0.057 -0.219 0.508 42 A N 2.212 125.064 122.820 0.054 0.000 2.520 42 A HA -0.079 4.259 4.320 0.031 0.000 0.245 42 A C -1.388 176.214 177.584 0.031 0.000 1.072 42 A CA 1.219 53.279 52.037 0.039 0.000 0.761 42 A CB 0.505 19.526 19.000 0.034 0.000 1.004 42 A HN -0.659 7.459 8.150 0.053 0.064 0.499 43 T N -1.954 112.595 114.554 -0.008 0.000 2.900 43 T HA 0.790 5.247 4.350 -0.144 -0.194 0.295 43 T C -0.758 173.903 174.700 -0.065 0.000 1.044 43 T CA -2.572 59.467 62.100 -0.101 0.000 0.995 43 T CB 3.281 72.058 68.868 -0.152 0.000 1.072 43 T HN -0.206 8.036 8.240 0.003 0.000 0.473 44 N N 3.529 122.173 118.700 -0.092 0.000 2.500 44 N HA 0.189 4.941 4.740 0.020 0.000 0.291 44 N C -1.837 173.680 175.510 0.012 0.000 1.092 44 N CA -0.177 52.867 53.050 -0.009 0.000 0.890 44 N CB 2.988 41.483 38.487 0.013 0.000 1.466 44 N HN 0.053 8.327 8.380 -0.176 0.000 0.507 45 Y N 6.765 127.025 120.300 -0.067 0.000 2.319 45 Y HA 0.026 4.538 4.550 -0.063 0.000 0.328 45 Y C -0.910 174.980 175.900 -0.016 0.000 1.133 45 Y CA 0.303 58.375 58.100 -0.046 0.000 1.265 45 Y CB 0.855 39.297 38.460 -0.030 0.000 1.218 45 Y HN 0.456 8.840 8.280 0.174 0.000 0.508 46 N N 7.997 126.316 118.700 -0.635 0.000 2.589 46 N HA 0.158 4.697 4.740 -0.335 0.000 0.232 46 N C -0.961 174.028 175.510 -0.868 0.000 1.015 46 N CA -0.741 51.991 53.050 -0.529 0.000 0.931 46 N CB 0.164 38.486 38.487 -0.276 0.000 1.150 46 N HN 0.291 8.290 8.380 -0.636 0.000 0.512 47 A N 4.884 127.297 122.820 -0.680 0.000 2.032 47 A HA -0.223 3.781 4.320 -0.526 0.000 0.221 47 A C 1.264 178.723 177.584 -0.209 0.000 1.165 47 A CA 2.434 54.239 52.037 -0.385 0.000 0.645 47 A CB -0.415 18.570 19.000 -0.025 0.000 0.807 47 A HN 0.540 8.424 8.150 -0.443 0.000 0.453 48 G N -3.483 105.207 108.800 -0.183 0.000 2.402 48 G HA2 -0.159 3.765 3.960 -0.060 0.000 0.216 48 G HA3 -0.159 3.752 3.960 -0.082 0.000 0.216 48 G C 0.481 175.330 174.900 -0.085 0.000 1.162 48 G CA 0.915 45.959 45.100 -0.094 0.000 0.777 48 G HN -0.107 8.001 8.290 -0.214 0.053 0.539 49 D N -1.088 119.238 120.400 -0.123 0.000 2.513 49 D HA 0.035 4.639 4.640 -0.060 0.000 0.222 49 D C -0.293 175.954 176.300 -0.088 0.000 1.210 49 D CA -0.793 53.155 54.000 -0.087 0.000 0.825 49 D CB 0.944 41.701 40.800 -0.072 0.000 1.037 49 D HN -0.726 7.539 8.370 -0.174 0.000 0.506 50 R N -5.261 115.162 120.500 -0.128 0.000 3.951 50 R HA -0.498 3.868 4.340 0.043 0.000 0.352 50 R C -1.505 174.830 176.300 0.058 0.000 1.178 50 R CA 1.398 57.507 56.100 0.014 0.000 0.949 50 R CB -2.853 27.502 30.300 0.092 0.000 1.452 50 R HN -0.038 8.102 8.270 -0.217 0.000 0.540 51 S N -2.612 113.046 115.700 -0.071 0.000 2.718 51 S HA 0.537 5.055 4.470 0.080 0.000 0.300 51 S C -0.841 173.773 174.600 0.023 0.000 1.117 51 S CA -1.681 56.526 58.200 0.012 0.000 1.002 51 S CB 2.920 66.102 63.200 -0.030 0.000 1.092 51 S HN -0.732 7.619 8.310 -0.168 -0.141 0.542 52 T N 1.890 116.510 114.554 0.110 0.000 2.900 52 T HA 0.588 5.093 4.350 -0.014 -0.163 0.295 52 T C -1.511 173.161 174.700 -0.046 0.000 1.044 52 T CA -0.202 61.898 62.100 -0.001 0.000 0.995 52 T CB 3.352 72.170 68.868 -0.084 0.000 1.072 52 T HN 0.109 8.450 8.240 0.169 0.000 0.473 53 D N 3.324 123.641 120.400 -0.139 0.000 2.168 53 D HA 0.492 5.415 4.640 0.165 -0.184 0.246 53 D C -1.216 174.980 176.300 -0.173 0.000 1.050 53 D CA -0.824 53.177 54.000 0.002 0.000 0.857 53 D CB 2.551 43.406 40.800 0.093 0.000 1.169 53 D HN 0.375 8.655 8.370 -0.149 0.000 0.453 54 Y N 0.640 121.042 120.300 0.170 0.000 2.376 54 Y HA 0.179 4.912 4.550 0.120 -0.111 0.340 54 Y C 0.273 176.255 175.900 0.136 0.000 0.965 54 Y CA -0.932 57.252 58.100 0.139 0.000 1.078 54 Y CB 3.151 41.691 38.460 0.132 0.000 1.193 54 Y HN 0.087 8.661 8.280 0.372 -0.071 0.452 55 G N 4.868 113.798 108.800 0.217 0.000 2.632 55 G HA2 -0.432 3.811 3.960 0.108 0.000 0.224 55 G HA3 -0.432 3.776 3.960 0.145 -0.161 0.224 55 G C -0.022 174.909 174.900 0.052 0.000 1.341 55 G CA -0.006 45.174 45.100 0.133 0.000 0.880 55 G HN 0.703 9.099 8.290 0.176 0.000 0.566 56 I N 0.466 120.980 120.570 -0.094 0.000 2.493 56 I HA -0.257 3.956 4.170 -0.139 -0.127 0.254 56 I C 0.297 176.237 176.117 -0.295 0.000 1.160 56 I CA 1.945 63.081 61.300 -0.273 0.000 1.445 56 I CB 0.409 38.090 38.000 -0.532 0.000 1.086 56 I HN 0.510 8.655 8.210 -0.109 0.000 0.433 57 F N -5.091 114.879 119.950 0.033 0.000 2.695 57 F HA 0.011 4.475 4.527 -0.105 0.000 0.303 57 F C -1.340 174.574 175.800 0.190 0.000 1.091 57 F CA -1.761 56.238 58.000 -0.003 0.000 1.300 57 F CB -0.390 38.590 39.000 -0.032 0.000 1.071 57 F HN -0.329 7.920 8.300 -0.046 0.024 0.578 58 Q N -4.269 115.739 119.800 0.347 0.000 2.453 58 Q HA -0.420 4.094 4.340 0.275 -0.009 0.330 58 Q C -0.777 175.499 176.000 0.459 0.000 1.417 58 Q CA 1.074 57.082 55.803 0.342 0.000 0.902 58 Q CB -2.676 26.228 28.738 0.278 0.000 1.154 58 Q HN -0.441 7.800 8.270 0.252 0.181 0.395 59 I N -1.175 119.677 120.570 0.470 0.000 2.441 59 I HA -0.109 4.303 4.170 0.403 0.000 0.287 59 I C -0.491 175.891 176.117 0.442 0.000 1.049 59 I CA -0.035 61.524 61.300 0.431 0.000 1.381 59 I CB 0.841 39.062 38.000 0.368 0.000 1.409 59 I HN -0.682 7.795 8.210 0.445 0.000 0.523 60 N N 6.345 125.321 118.700 0.459 0.000 2.499 60 N HA 0.213 5.413 4.740 0.350 -0.250 0.281 60 N C 1.310 177.043 175.510 0.373 0.000 1.098 60 N CA -0.290 52.999 53.050 0.399 0.000 0.979 60 N CB 1.682 40.366 38.487 0.328 0.000 1.121 60 N HN 0.108 8.780 8.380 0.487 0.000 0.466 61 S N 5.892 121.769 115.700 0.295 0.000 2.474 61 S HA -0.185 4.516 4.470 0.205 -0.108 0.235 61 S C 1.030 175.628 174.600 -0.004 0.000 0.997 61 S CA 2.453 60.771 58.200 0.197 0.000 0.949 61 S CB 0.269 63.632 63.200 0.272 0.000 0.766 61 S HN 0.388 8.882 8.310 0.306 0.000 0.517 62 R N 0.276 120.693 120.500 -0.140 0.000 2.115 62 R HA -0.210 3.913 4.340 -0.362 0.000 0.226 62 R C 0.747 176.624 176.300 -0.705 0.000 1.100 62 R CA 3.021 58.824 56.100 -0.495 0.000 0.980 62 R CB 0.482 30.317 30.300 -0.775 0.000 0.875 62 R HN -0.363 8.126 8.270 -0.059 -0.254 0.445 63 Y N -5.781 114.317 120.300 -0.337 0.000 2.526 63 Y HA 0.155 4.377 4.550 -0.546 0.000 0.265 63 Y C 1.046 176.461 175.900 -0.809 0.000 1.092 63 Y CA 1.774 59.426 58.100 -0.748 0.000 1.277 63 Y CB 1.568 39.304 38.460 -1.206 0.000 1.228 63 Y HN -0.862 7.229 8.280 -0.272 0.026 0.507 64 W N -3.069 118.305 121.300 0.124 0.000 2.893 64 W HA 0.223 4.916 4.660 0.055 0.000 0.253 64 W C -0.852 175.683 176.519 0.027 0.000 1.171 64 W CA 1.319 58.704 57.345 0.067 0.000 1.480 64 W CB 3.031 32.531 29.460 0.067 0.000 0.963 64 W HN -0.466 7.698 8.180 -0.028 0.000 0.637 65 c N -6.236 112.481 118.600 0.195 0.000 2.994 65 c HA 0.785 5.680 4.570 0.074 -0.281 0.304 65 c C -1.910 172.188 174.090 0.013 0.000 1.273 65 c CA -3.117 53.260 56.329 0.080 0.000 1.537 65 c CB 3.115 45.646 42.510 0.036 0.000 2.001 65 c HN -0.754 7.593 8.230 0.194 0.000 0.471 66 N N 0.518 119.207 118.700 -0.019 0.000 2.426 66 N HA 0.117 4.847 4.740 -0.016 0.000 0.275 66 N C -0.601 174.873 175.510 -0.060 0.000 1.019 66 N CA -0.395 52.640 53.050 -0.025 0.000 0.941 66 N CB 2.314 40.796 38.487 -0.008 0.000 1.123 66 N HN 0.079 8.449 8.380 -0.016 0.000 0.486 67 D N 6.140 126.522 120.400 -0.029 0.000 2.500 67 D HA 0.127 4.741 4.640 -0.044 0.000 0.217 67 D C 0.205 176.520 176.300 0.025 0.000 1.159 67 D CA -1.834 52.161 54.000 -0.009 0.000 0.828 67 D CB 0.386 41.221 40.800 0.059 0.000 1.039 67 D HN 0.392 8.761 8.370 -0.003 0.000 0.512 68 G N 0.565 109.374 108.800 0.015 0.000 2.328 68 G HA2 -0.306 3.659 3.960 0.008 0.000 0.256 68 G HA3 -0.306 3.663 3.960 0.015 0.000 0.256 68 G C 0.323 175.238 174.900 0.024 0.000 1.014 68 G CA 1.262 46.371 45.100 0.015 0.000 0.620 68 G HN -0.414 8.093 8.290 0.007 -0.212 0.530 69 K N -1.206 119.220 120.400 0.044 0.000 2.413 69 K HA 0.219 4.561 4.320 0.037 0.000 0.204 69 K C -0.417 176.222 176.600 0.066 0.000 1.041 69 K CA -0.589 55.730 56.287 0.052 0.000 1.082 69 K CB 1.378 33.914 32.500 0.060 0.000 0.871 69 K HN -0.497 7.911 8.250 0.056 -0.124 0.535 70 T N 4.033 118.617 114.554 0.051 0.000 2.756 70 T HA 0.529 5.033 4.350 0.053 -0.122 0.290 70 T C -2.112 172.582 174.700 -0.011 0.000 0.985 70 T CA -2.260 59.859 62.100 0.032 0.000 0.955 70 T CB 1.026 69.908 68.868 0.023 0.000 0.930 70 T HN -0.754 7.575 8.240 0.041 -0.064 0.451 71 P HA -0.030 4.379 4.420 -0.019 0.000 0.271 71 P C 0.574 177.840 177.300 -0.057 0.000 1.216 71 P CA -0.205 62.880 63.100 -0.026 0.000 0.776 71 P CB 0.731 32.422 31.700 -0.014 0.000 0.881 72 G N 0.934 109.704 108.800 -0.050 0.000 2.187 72 G HA2 -0.367 3.565 3.960 -0.047 0.000 0.261 72 G HA3 -0.367 3.556 3.960 -0.063 0.000 0.261 72 G C -0.739 174.102 174.900 -0.099 0.000 1.000 72 G CA 0.132 45.194 45.100 -0.062 0.000 0.718 72 G HN 0.372 8.640 8.290 -0.036 0.000 0.519 73 A N -0.456 122.302 122.820 -0.104 0.000 2.351 73 A HA 0.094 4.410 4.320 -0.224 -0.131 0.257 73 A C -0.479 177.042 177.584 -0.105 0.000 1.087 73 A CA 0.051 52.001 52.037 -0.146 0.000 0.798 73 A CB 1.551 20.481 19.000 -0.117 0.000 1.033 73 A HN -0.781 7.272 8.150 -0.079 0.049 0.488 74 V N -1.242 118.597 119.914 -0.125 0.000 3.181 74 V HA 0.285 4.372 4.120 -0.054 0.000 0.314 74 V C -1.475 174.572 176.094 -0.079 0.000 1.173 74 V CA -2.533 59.719 62.300 -0.079 0.000 1.052 74 V CB 2.562 34.346 31.823 -0.066 0.000 1.123 74 V HN -0.098 7.984 8.190 -0.181 0.000 0.454 75 N N -0.653 118.025 118.700 -0.038 0.000 2.726 75 N HA 0.105 4.851 4.740 0.011 0.000 0.253 75 N C -0.442 175.094 175.510 0.044 0.000 1.530 75 N CA -0.557 52.498 53.050 0.009 0.000 0.772 75 N CB -0.594 37.911 38.487 0.029 0.000 1.220 75 N HN 0.094 8.457 8.380 -0.029 0.000 0.508 76 A N 0.859 123.690 122.820 0.018 0.000 2.066 76 A HA -0.103 4.256 4.320 0.064 0.000 0.218 76 A C 0.365 178.019 177.584 0.117 0.000 1.157 76 A CA 2.381 54.459 52.037 0.069 0.000 0.670 76 A CB 0.209 19.199 19.000 -0.017 0.000 0.804 76 A HN 0.199 8.323 8.150 -0.043 0.000 0.453 77 c N -3.918 114.747 118.600 0.108 0.000 2.576 77 c HA -0.079 4.358 4.570 -0.222 0.000 0.267 77 c C 0.114 173.926 174.090 -0.464 0.000 1.364 77 c CA -0.169 56.076 56.329 -0.139 0.000 1.723 77 c CB -2.198 40.318 42.510 0.010 0.000 1.778 77 c HN -0.376 7.933 8.230 0.180 0.029 0.572 78 H N -3.904 115.216 119.070 0.084 0.000 2.604 78 H HA -0.474 4.172 4.556 0.039 -0.066 0.321 78 H C -1.800 173.550 175.328 0.038 0.000 1.132 78 H CA 0.932 57.009 56.048 0.049 0.000 1.129 78 H CB -3.622 26.164 29.762 0.039 0.000 1.526 78 H HN -0.138 8.026 8.280 0.063 0.154 0.415 79 L N -1.256 120.022 121.223 0.091 0.000 2.393 79 L HA 0.361 4.748 4.340 0.078 0.000 0.260 79 L C -0.484 176.397 176.870 0.019 0.000 1.002 79 L CA -1.935 52.939 54.840 0.056 0.000 0.818 79 L CB 4.499 46.572 42.059 0.023 0.000 1.369 79 L HN -0.372 8.160 8.230 0.071 -0.259 0.412 80 S N 0.512 116.210 115.700 -0.002 0.000 2.562 80 S HA 0.071 4.666 4.470 -0.051 -0.155 0.281 80 S C 1.919 176.452 174.600 -0.112 0.000 1.333 80 S CA 0.290 58.461 58.200 -0.049 0.000 1.052 80 S CB 0.678 63.855 63.200 -0.039 0.000 0.884 80 S HN 0.240 8.557 8.310 0.011 0.000 0.506 81 c N 6.648 125.104 118.600 -0.239 0.000 2.409 81 c HA -0.284 4.065 4.570 -0.367 0.000 0.284 81 c C 2.226 176.086 174.090 -0.383 0.000 1.354 81 c CA 2.628 58.653 56.329 -0.506 0.000 1.787 81 c CB -2.294 39.481 42.510 -1.225 0.000 1.900 81 c HN 0.622 8.618 8.230 -0.224 0.100 0.520 82 S N 1.019 116.596 115.700 -0.205 0.000 2.387 82 S HA -0.334 4.111 4.470 -0.041 0.000 0.230 82 S C 1.405 175.990 174.600 -0.025 0.000 1.035 82 S CA 3.363 61.522 58.200 -0.069 0.000 1.014 82 S CB -0.316 62.866 63.200 -0.031 0.000 0.836 82 S HN -0.368 7.799 8.310 -0.192 0.028 0.466 83 A N 0.124 122.926 122.820 -0.030 0.000 2.070 83 A HA -0.189 4.136 4.320 0.008 0.000 0.220 83 A C 1.566 179.162 177.584 0.021 0.000 1.159 83 A CA 2.248 54.285 52.037 0.001 0.000 0.656 83 A CB -0.487 18.517 19.000 0.005 0.000 0.800 83 A HN -0.429 7.570 8.150 -0.050 0.121 0.453 84 L N -4.638 116.598 121.223 0.023 0.000 2.629 84 L HA -0.009 4.375 4.340 0.073 0.000 0.230 84 L C -0.786 176.151 176.870 0.112 0.000 1.151 84 L CA 0.081 54.968 54.840 0.079 0.000 0.924 84 L CB -0.502 41.632 42.059 0.126 0.000 1.137 84 L HN -0.410 7.639 8.230 -0.016 0.171 0.457 85 L N -4.604 116.674 121.223 0.091 0.000 2.959 85 L HA 0.464 5.103 4.340 0.112 -0.231 0.259 85 L C -0.277 176.632 176.870 0.065 0.000 1.185 85 L CA -1.533 53.368 54.840 0.101 0.000 0.998 85 L CB 0.311 42.447 42.059 0.128 0.000 1.337 85 L HN -0.848 7.334 8.230 0.064 0.086 0.555 86 Q N 0.334 120.164 119.800 0.050 0.000 2.394 86 Q HA -0.088 4.272 4.340 0.033 0.000 0.248 86 Q C 0.124 176.152 176.000 0.046 0.000 0.992 86 Q CA 0.226 56.052 55.803 0.039 0.000 0.888 86 Q CB 0.719 29.475 28.738 0.031 0.000 1.257 86 Q HN -0.921 7.378 8.270 0.049 0.000 0.462 87 D N -0.333 120.085 120.400 0.029 0.000 2.144 87 D HA -0.260 4.402 4.640 0.037 0.000 0.199 87 D C 0.525 176.864 176.300 0.065 0.000 0.984 87 D CA 2.504 56.517 54.000 0.023 0.000 0.834 87 D CB 0.275 41.055 40.800 -0.034 0.000 0.955 87 D HN 0.090 8.471 8.370 0.018 0.000 0.465 88 N N -0.785 117.943 118.700 0.047 0.000 2.442 88 N HA -0.137 4.654 4.740 0.086 0.000 0.265 88 N C 0.234 175.780 175.510 0.059 0.000 1.138 88 N CA -0.150 52.936 53.050 0.060 0.000 0.956 88 N CB 0.063 38.568 38.487 0.030 0.000 1.067 88 N HN -0.205 8.192 8.380 0.029 0.000 0.474 89 I N -0.899 119.711 120.570 0.067 0.000 3.810 89 I HA 0.275 4.449 4.170 0.007 0.000 0.322 89 I C 0.215 176.321 176.117 -0.018 0.000 1.288 89 I CA -0.305 60.995 61.300 -0.000 0.000 1.143 89 I CB -0.815 37.128 38.000 -0.096 0.000 1.012 89 I HN 0.357 8.629 8.210 0.103 0.000 0.423 90 A N 2.453 125.268 122.820 -0.009 0.000 1.883 90 A HA -0.440 3.854 4.320 -0.045 0.000 0.217 90 A C 1.350 178.919 177.584 -0.024 0.000 1.186 90 A CA 4.078 56.100 52.037 -0.025 0.000 0.624 90 A CB -0.999 17.992 19.000 -0.016 0.000 0.822 90 A HN 0.295 8.720 8.150 0.005 -0.272 0.444 91 D N -1.179 119.219 120.400 -0.003 0.000 2.117 91 D HA -0.308 4.328 4.640 -0.006 0.000 0.197 91 D C 1.876 178.183 176.300 0.011 0.000 0.987 91 D CA 3.359 57.360 54.000 0.002 0.000 0.829 91 D CB -0.786 40.023 40.800 0.015 0.000 0.961 91 D HN 0.313 8.685 8.370 0.004 0.000 0.460 92 A N -0.086 122.756 122.820 0.036 0.000 1.902 92 A HA -0.198 4.197 4.320 0.125 0.000 0.217 92 A C 2.213 179.875 177.584 0.129 0.000 1.181 92 A CA 2.829 54.932 52.037 0.109 0.000 0.623 92 A CB -0.709 18.343 19.000 0.086 0.000 0.818 92 A HN -0.013 8.152 8.150 0.026 0.000 0.443 93 V N -0.379 119.560 119.914 0.040 0.000 2.358 93 V HA -0.497 3.563 4.120 -0.101 0.000 0.246 93 V C 1.456 177.418 176.094 -0.221 0.000 1.047 93 V CA 4.443 66.682 62.300 -0.103 0.000 1.035 93 V CB -0.299 31.430 31.823 -0.157 0.000 0.658 93 V HN -0.104 8.095 8.190 0.014 0.000 0.452 94 A N -0.481 122.251 122.820 -0.148 0.000 1.908 94 A HA -0.429 3.769 4.320 -0.203 0.000 0.218 94 A C 1.201 178.694 177.584 -0.151 0.000 1.181 94 A CA 3.628 55.573 52.037 -0.154 0.000 0.627 94 A CB -1.040 17.909 19.000 -0.085 0.000 0.818 94 A HN -0.070 8.019 8.150 -0.102 0.000 0.445 95 c N -1.745 116.796 118.600 -0.098 0.000 2.457 95 c HA -0.214 4.299 4.570 -0.094 0.000 0.278 95 c C 1.602 175.605 174.090 -0.144 0.000 1.309 95 c CA 1.397 57.677 56.329 -0.082 0.000 1.735 95 c CB -2.636 39.878 42.510 0.006 0.000 1.992 95 c HN -0.266 7.915 8.230 -0.064 0.011 0.493 96 A N 0.838 123.575 122.820 -0.137 0.000 1.940 96 A HA -0.446 3.867 4.320 -0.012 0.000 0.219 96 A C 1.848 179.347 177.584 -0.141 0.000 1.176 96 A CA 3.476 55.418 52.037 -0.158 0.000 0.631 96 A CB -0.745 17.899 19.000 -0.592 0.000 0.814 96 A HN 0.306 8.396 8.150 -0.100 0.000 0.446 97 K N -2.422 117.796 120.400 -0.303 0.000 2.057 97 K HA -0.383 3.805 4.320 -0.219 0.000 0.207 97 K C 2.325 178.894 176.600 -0.053 0.000 1.049 97 K CA 3.283 59.380 56.287 -0.316 0.000 0.931 97 K CB -0.134 31.913 32.500 -0.755 0.000 0.714 97 K HN -0.195 7.835 8.250 -0.367 0.000 0.440 98 R N -0.643 119.794 120.500 -0.105 0.000 2.073 98 R HA -0.273 4.088 4.340 0.035 0.000 0.234 98 R C 2.878 179.091 176.300 -0.144 0.000 1.134 98 R CA 2.353 58.428 56.100 -0.040 0.000 0.952 98 R CB -0.876 29.419 30.300 -0.009 0.000 0.850 98 R HN -0.778 7.402 8.270 -0.151 0.000 0.433 99 V N -0.311 119.300 119.914 -0.505 0.000 2.250 99 V HA -0.428 2.745 4.120 -1.578 0.000 0.250 99 V C 1.874 177.743 176.094 -0.375 0.000 1.060 99 V CA 4.855 66.579 62.300 -0.960 0.000 1.030 99 V CB -0.079 30.985 31.823 -1.264 0.000 0.643 99 V HN -0.081 7.824 8.190 -0.476 0.000 0.445 100 V N -6.486 113.359 119.914 -0.116 0.000 3.510 100 V HA -0.095 3.973 4.120 -0.088 0.000 0.270 100 V C 0.387 176.513 176.094 0.053 0.000 1.201 100 V CA 1.178 63.482 62.300 0.006 0.000 1.166 100 V CB -0.689 31.216 31.823 0.136 0.000 0.825 100 V HN -0.664 7.496 8.190 -0.050 0.000 0.484 101 R N -1.636 118.913 120.500 0.081 0.000 2.280 101 R HA -0.168 4.212 4.340 0.067 0.000 0.207 101 R C 0.410 176.737 176.300 0.045 0.000 1.043 101 R CA 1.335 57.481 56.100 0.078 0.000 1.006 101 R CB -0.354 30.015 30.300 0.114 0.000 0.885 101 R HN -0.753 7.405 8.270 0.072 0.155 0.467 102 D N -0.246 120.177 120.400 0.039 0.000 2.354 102 D HA 0.362 5.027 4.640 0.042 0.000 0.247 102 D C -0.785 175.510 176.300 -0.009 0.000 1.138 102 D CA -1.736 52.287 54.000 0.039 0.000 0.958 102 D CB 0.215 41.079 40.800 0.106 0.000 1.144 102 D HN -0.883 7.454 8.370 0.026 0.048 0.458 103 P HA -0.258 4.145 4.420 -0.029 0.000 0.216 103 P C 0.709 177.982 177.300 -0.046 0.000 1.153 103 P CA 1.989 65.072 63.100 -0.029 0.000 0.858 103 P CB 0.329 32.014 31.700 -0.026 0.000 0.789 104 Q N -3.382 116.385 119.800 -0.054 0.000 2.226 104 Q HA -0.195 4.112 4.340 -0.055 0.000 0.204 104 Q C 1.158 177.091 176.000 -0.112 0.000 0.975 104 Q CA 1.021 56.782 55.803 -0.070 0.000 0.866 104 Q CB 0.193 28.887 28.738 -0.073 0.000 0.915 104 Q HN 0.063 8.304 8.270 -0.048 0.000 0.440 105 G N -1.438 107.289 108.800 -0.123 0.000 2.574 105 G HA2 -0.426 3.607 3.960 -0.130 0.000 0.286 105 G HA3 -0.426 3.423 3.960 -0.185 0.000 0.286 105 G C 0.111 174.872 174.900 -0.232 0.000 1.212 105 G CA 0.724 45.723 45.100 -0.167 0.000 0.979 105 G HN -0.458 7.733 8.290 -0.097 0.040 0.557 106 I N 4.403 124.739 120.570 -0.391 0.000 2.756 106 I HA -0.336 3.758 4.170 -0.126 0.000 0.262 106 I C 1.044 176.928 176.117 -0.388 0.000 1.225 106 I CA 1.425 62.424 61.300 -0.501 0.000 1.472 106 I CB -0.062 37.222 38.000 -1.194 0.000 1.094 106 I HN 0.260 8.200 8.210 -0.450 0.000 0.454 107 R N -0.713 119.595 120.500 -0.320 0.000 2.293 107 R HA -0.349 4.063 4.340 0.119 0.000 0.219 107 R C 1.289 177.612 176.300 0.039 0.000 1.091 107 R CA 2.707 58.793 56.100 -0.024 0.000 1.004 107 R CB -0.852 29.463 30.300 0.026 0.000 0.865 107 R HN -0.641 7.369 8.270 -0.348 0.052 0.469 108 A N -0.467 122.303 122.820 -0.082 0.000 1.978 108 A HA -0.176 4.216 4.320 -0.111 -0.138 0.220 108 A C 0.122 177.637 177.584 -0.114 0.000 1.170 108 A CA 1.871 53.797 52.037 -0.185 0.000 0.636 108 A CB -0.056 18.658 19.000 -0.477 0.000 0.810 108 A HN -0.624 7.386 8.150 -0.140 0.055 0.448 109 W N -2.177 119.132 121.300 0.014 0.000 2.358 109 W HA 0.054 4.772 4.660 0.097 0.000 0.307 109 W C 0.258 176.862 176.519 0.142 0.000 1.203 109 W CA 0.058 57.456 57.345 0.088 0.000 1.279 109 W CB 0.064 29.581 29.460 0.095 0.000 1.264 109 W HN -0.771 7.604 8.180 0.351 0.015 0.474 110 V N 6.215 126.308 119.914 0.299 0.000 2.490 110 V HA -0.437 3.810 4.120 0.211 0.000 0.250 110 V C 1.296 177.508 176.094 0.198 0.000 1.061 110 V CA 3.656 66.084 62.300 0.213 0.000 1.064 110 V CB -0.202 31.701 31.823 0.134 0.000 0.670 110 V HN 0.657 9.003 8.190 0.260 0.000 0.461 111 A N -0.507 122.452 122.820 0.231 0.000 1.978 111 A HA -0.287 4.072 4.320 0.065 0.000 0.220 111 A C 1.506 179.167 177.584 0.129 0.000 1.170 111 A CA 2.951 55.080 52.037 0.153 0.000 0.636 111 A CB -0.933 18.189 19.000 0.205 0.000 0.810 111 A HN 0.040 8.344 8.150 0.283 0.016 0.448 112 W N -1.461 119.874 121.300 0.058 0.000 2.381 112 W HA -0.349 4.289 4.660 -0.036 0.000 0.301 112 W C 1.358 177.858 176.519 -0.031 0.000 1.205 112 W CA 3.998 61.341 57.345 -0.004 0.000 1.285 112 W CB 0.106 29.568 29.460 0.004 0.000 1.133 112 W HN -0.663 7.779 8.180 0.463 0.016 0.521 113 R N -2.744 117.867 120.500 0.186 0.000 2.083 113 R HA -0.415 3.957 4.340 -0.203 -0.154 0.237 113 R C 2.233 178.405 176.300 -0.213 0.000 1.137 113 R CA 3.371 59.444 56.100 -0.045 0.000 0.951 113 R CB -0.485 29.886 30.300 0.118 0.000 0.851 113 R HN -0.839 7.667 8.270 0.393 0.000 0.434 114 N N -2.565 116.040 118.700 -0.158 0.000 2.142 114 N HA -0.148 4.481 4.740 -0.184 0.000 0.186 114 N C 1.688 176.990 175.510 -0.347 0.000 1.023 114 N CA 2.716 55.637 53.050 -0.215 0.000 0.852 114 N CB 0.109 38.489 38.487 -0.178 0.000 0.998 114 N HN -0.344 7.988 8.380 -0.080 0.000 0.424 115 R N -3.310 116.921 120.500 -0.448 0.000 2.373 115 R HA 0.369 4.340 4.340 -0.616 0.000 0.221 115 R C 0.926 176.954 176.300 -0.452 0.000 0.893 115 R CA 0.560 56.278 56.100 -0.636 0.000 1.049 115 R CB 0.449 30.020 30.300 -1.215 0.000 1.119 115 R HN -0.138 7.898 8.270 -0.390 0.000 0.535 116 c N -3.206 115.068 118.600 -0.543 0.000 2.854 116 c HA 0.258 4.646 4.570 -0.303 0.000 0.524 116 c C -0.530 173.097 174.090 -0.772 0.000 1.332 116 c CA 0.017 55.991 56.329 -0.590 0.000 2.553 116 c CB 1.954 44.025 42.510 -0.732 0.000 3.360 116 c HN -0.111 7.743 8.230 -0.627 0.000 0.541 117 Q N 2.318 121.406 119.800 -1.187 0.000 2.300 117 Q HA -0.310 3.324 4.340 -1.176 0.000 0.280 117 Q C -0.691 175.039 176.000 -0.450 0.000 1.033 117 Q CA 2.009 57.181 55.803 -1.052 0.000 0.903 117 Q CB 0.697 28.824 28.738 -1.019 0.000 1.195 117 Q HN -0.292 7.231 8.270 -1.245 0.000 0.386 118 N N -0.409 118.130 118.700 -0.268 0.000 2.753 118 N HA -0.365 4.320 4.740 -0.091 0.000 0.251 118 N C -0.847 174.592 175.510 -0.119 0.000 1.097 118 N CA 1.483 54.449 53.050 -0.140 0.000 0.786 118 N CB -1.154 37.262 38.487 -0.118 0.000 1.137 118 N HN 0.483 8.715 8.380 -0.247 0.000 0.566 119 R N -1.409 119.011 120.500 -0.133 0.000 2.828 119 R HA 0.208 4.510 4.340 -0.063 0.000 0.264 119 R C -1.116 175.174 176.300 -0.016 0.000 1.022 119 R CA -1.244 54.812 56.100 -0.074 0.000 1.021 119 R CB 1.521 31.771 30.300 -0.083 0.000 1.163 119 R HN -0.707 7.396 8.270 -0.180 0.059 0.494 120 D N 0.745 121.150 120.400 0.009 0.000 2.365 120 D HA 0.040 4.701 4.640 0.035 0.000 0.237 120 D C 0.711 177.059 176.300 0.080 0.000 1.190 120 D CA -0.324 53.696 54.000 0.033 0.000 0.867 120 D CB -0.098 40.711 40.800 0.015 0.000 1.050 120 D HN 0.196 8.566 8.370 -0.000 0.000 0.491 121 V N 0.639 120.633 119.914 0.133 0.000 3.376 121 V HA 0.382 4.714 4.120 0.354 0.000 0.313 121 V C 0.797 177.043 176.094 0.253 0.000 1.393 121 V CA -0.632 61.845 62.300 0.295 0.000 1.125 121 V CB -0.003 32.017 31.823 0.328 0.000 1.037 121 V HN 0.090 8.346 8.190 0.110 0.000 0.440 122 R N 2.110 122.677 120.500 0.111 0.000 2.127 122 R HA -0.405 4.000 4.340 0.109 0.000 0.238 122 R C 2.173 178.492 176.300 0.032 0.000 1.134 122 R CA 3.549 59.696 56.100 0.078 0.000 0.975 122 R CB -0.709 29.617 30.300 0.043 0.000 0.865 122 R HN -0.556 7.940 8.270 0.083 -0.175 0.447 123 Q N -0.317 119.440 119.800 -0.071 0.000 2.181 123 Q HA -0.236 4.049 4.340 -0.093 0.000 0.205 123 Q C 2.262 178.161 176.000 -0.170 0.000 0.980 123 Q CA 2.550 58.254 55.803 -0.166 0.000 0.862 123 Q CB -1.112 27.454 28.738 -0.286 0.000 0.905 123 Q HN 0.200 8.389 8.270 -0.081 0.032 0.429 124 Y N -1.353 118.993 120.300 0.076 0.000 2.333 124 Y HA -0.270 4.337 4.550 0.094 0.000 0.290 124 Y C 1.883 177.819 175.900 0.060 0.000 1.144 124 Y CA 2.658 60.811 58.100 0.089 0.000 1.228 124 Y CB 0.194 38.730 38.460 0.126 0.000 0.985 124 Y HN -0.544 7.648 8.280 -0.092 0.033 0.542 125 V N -8.642 111.369 119.914 0.162 0.000 3.528 125 V HA 0.260 4.438 4.120 0.097 0.000 0.294 125 V C -0.850 175.278 176.094 0.058 0.000 1.404 125 V CA -2.181 60.181 62.300 0.104 0.000 1.065 125 V CB 0.330 32.219 31.823 0.110 0.000 0.904 125 V HN -0.828 7.417 8.190 0.151 0.035 0.435 126 Q N 3.401 123.224 119.800 0.038 0.000 2.263 126 Q HA -0.192 4.161 4.340 0.023 0.000 0.289 126 Q C 1.456 177.466 176.000 0.016 0.000 1.061 126 Q CA 1.583 57.398 55.803 0.019 0.000 0.927 126 Q CB -0.036 28.702 28.738 -0.001 0.000 1.154 126 Q HN -0.827 7.465 8.270 0.035 0.000 0.378 127 G N 4.648 113.457 108.800 0.016 0.000 2.179 127 G HA2 -0.361 3.605 3.960 0.011 0.000 0.260 127 G HA3 -0.361 3.604 3.960 0.009 0.000 0.260 127 G C 0.085 174.992 174.900 0.013 0.000 0.977 127 G CA 0.760 45.867 45.100 0.012 0.000 0.641 127 G HN 0.641 8.941 8.290 0.017 0.000 0.533 128 c N 0.158 118.768 118.600 0.017 0.000 2.696 128 c HA 0.164 4.740 4.570 0.011 0.000 0.264 128 c C 0.609 174.708 174.090 0.014 0.000 1.288 128 c CA -1.066 55.272 56.329 0.014 0.000 1.717 128 c CB -0.351 42.168 42.510 0.016 0.000 1.893 128 c HN -0.456 7.739 8.230 0.022 0.048 0.577 129 G N -0.209 108.601 108.800 0.016 0.000 2.225 129 G HA2 -0.393 3.576 3.960 0.016 0.000 0.264 129 G HA3 -0.393 3.575 3.960 0.013 0.000 0.264 129 G C -1.081 173.830 174.900 0.019 0.000 1.060 129 G CA 0.420 45.529 45.100 0.016 0.000 0.833 129 G HN 0.424 8.672 8.290 0.018 0.053 0.498 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.135 4.120 0.025 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 8.206 8.190 0.027 0.000 0.556