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 3kqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 4.541 4.556 -0.024 0.000 0.296 1 H C 0.000 175.306 175.328 -0.037 0.000 0.993 1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 1 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 2 T N 3.212 117.766 114.554 -0.000 0.000 2.881 2 T HA 0.141 4.419 4.350 -0.121 0.000 0.290 2 T C -2.116 172.521 174.700 -0.105 0.000 1.000 2 T CA -0.425 61.631 62.100 -0.072 0.000 0.978 2 T CB 2.145 71.019 68.868 0.011 0.000 0.997 2 T HN -0.641 7.704 8.240 0.036 -0.084 0.443 3 D N 6.963 127.294 120.400 -0.115 0.000 2.411 3 D HA 0.094 4.659 4.640 -0.135 -0.007 0.225 3 D C -0.253 175.909 176.300 -0.231 0.000 1.156 3 D CA -0.606 53.315 54.000 -0.132 0.000 0.874 3 D CB -0.328 40.441 40.800 -0.053 0.000 1.034 3 D HN 0.460 8.770 8.370 -0.100 0.000 0.502 4 L N 5.645 126.589 121.223 -0.465 0.000 2.653 4 L HA 0.062 4.131 4.340 -0.451 0.000 0.232 4 L C -0.295 176.418 176.870 -0.261 0.000 1.169 4 L CA -1.017 53.438 54.840 -0.643 0.000 0.951 4 L CB -0.548 40.584 42.059 -1.545 0.000 1.181 4 L HN 0.260 8.150 8.230 -0.566 0.000 0.460 5 S N 0.495 116.171 115.700 -0.039 0.000 2.593 5 S HA -0.383 4.259 4.470 0.287 0.000 0.300 5 S C 0.840 175.486 174.600 0.075 0.000 1.267 5 S CA 2.841 61.119 58.200 0.131 0.000 1.065 5 S CB 0.214 63.465 63.200 0.085 0.000 0.807 5 S HN -0.481 8.036 8.310 -0.067 -0.247 0.499 6 G N 3.193 112.053 108.800 0.100 0.000 2.159 6 G HA2 -0.465 3.486 3.960 -0.015 0.000 0.256 6 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.256 6 G C -1.016 173.885 174.900 0.002 0.000 0.977 6 G CA 0.537 45.646 45.100 0.016 0.000 0.652 6 G HN 0.728 9.104 8.290 0.144 0.000 0.531 7 K N -1.017 119.428 120.400 0.075 0.000 2.400 7 K HA 0.982 5.437 4.320 -0.009 -0.140 0.246 7 K C -1.435 175.254 176.600 0.149 0.000 0.995 7 K CA -1.640 54.664 56.287 0.029 0.000 0.840 7 K CB 4.526 36.972 32.500 -0.090 0.000 1.293 7 K HN -0.403 7.913 8.250 0.185 0.045 0.445 8 V N -5.802 114.156 119.914 0.074 0.000 3.040 8 V HA 0.614 4.986 4.120 0.265 -0.093 0.312 8 V C -1.771 174.350 176.094 0.046 0.000 1.115 8 V CA -2.862 59.532 62.300 0.156 0.000 0.998 8 V CB 3.325 35.291 31.823 0.239 0.000 1.042 8 V HN 0.512 8.716 8.190 0.023 0.000 0.433 9 F N 0.910 121.005 119.950 0.243 0.000 2.410 9 F HA 0.208 4.661 4.527 -0.123 0.000 0.348 9 F C -0.181 175.610 175.800 -0.015 0.000 1.106 9 F CA -1.049 56.941 58.000 -0.017 0.000 1.163 9 F CB 0.817 39.765 39.000 -0.088 0.000 1.129 9 F HN -0.009 8.471 8.300 0.298 0.000 0.516 10 V N 2.334 122.253 119.914 0.008 0.000 2.370 10 V HA 0.222 4.584 4.120 0.163 -0.144 0.283 10 V C -1.076 174.839 176.094 -0.298 0.000 1.023 10 V CA -0.812 61.477 62.300 -0.018 0.000 0.857 10 V CB 1.145 32.951 31.823 -0.028 0.000 0.985 10 V HN 0.671 8.835 8.190 -0.043 0.000 0.443 11 F N 6.877 126.836 119.950 0.015 0.000 2.334 11 F HA 0.590 5.040 4.527 -0.129 0.000 0.365 11 F C -1.673 174.020 175.800 -0.179 0.000 1.124 11 F CA -2.461 55.492 58.000 -0.079 0.000 1.166 11 F CB 0.257 39.277 39.000 0.033 0.000 1.355 11 F HN 0.725 9.264 8.300 0.399 0.000 0.532 12 P HA 0.067 4.407 4.420 -0.134 0.000 0.255 12 P C -1.514 175.757 177.300 -0.048 0.000 1.248 12 P CA 0.215 63.207 63.100 -0.181 0.000 0.807 12 P CB 0.072 31.540 31.700 -0.387 0.000 1.150 13 R N -2.980 117.525 120.500 0.008 0.000 2.710 13 R HA 0.213 4.562 4.340 0.016 0.000 0.270 13 R C -2.164 174.154 176.300 0.031 0.000 1.021 13 R CA -2.040 54.092 56.100 0.053 0.000 0.889 13 R CB 1.666 32.064 30.300 0.162 0.000 1.243 13 R HN -0.798 7.428 8.270 0.011 0.051 0.464 14 E N 2.196 122.400 120.200 0.007 0.000 2.344 14 E HA -0.109 4.230 4.350 -0.019 0.000 0.270 14 E C -1.018 175.607 176.600 0.043 0.000 1.021 14 E CA 0.566 56.967 56.400 0.002 0.000 0.887 14 E CB 0.735 30.427 29.700 -0.013 0.000 0.997 14 E HN 0.226 8.586 8.360 0.001 0.000 0.429 15 S N 4.413 120.143 115.700 0.049 0.000 2.636 15 S HA 0.038 4.550 4.470 0.070 0.000 0.268 15 S C -1.098 173.548 174.600 0.076 0.000 1.159 15 S CA -0.743 57.502 58.200 0.075 0.000 0.815 15 S CB 2.194 65.460 63.200 0.110 0.000 1.130 15 S HN -0.278 8.052 8.310 0.033 0.000 0.471 16 V N 0.883 120.860 119.914 0.106 0.000 3.483 16 V HA 0.258 4.460 4.120 0.137 0.000 0.301 16 V C -1.056 175.184 176.094 0.244 0.000 1.389 16 V CA -0.874 61.517 62.300 0.152 0.000 1.101 16 V CB 0.091 31.998 31.823 0.140 0.000 0.971 16 V HN 0.385 8.638 8.190 0.105 0.000 0.434 17 T N -3.534 111.144 114.554 0.206 0.000 3.019 17 T HA 0.168 4.746 4.350 0.381 0.000 0.247 17 T C 0.129 175.019 174.700 0.316 0.000 0.992 17 T CA -0.046 62.223 62.100 0.282 0.000 1.036 17 T CB 1.510 70.500 68.868 0.203 0.000 1.063 17 T HN -0.781 7.498 8.240 0.162 0.058 0.476 18 D N 4.590 125.118 120.400 0.214 0.000 2.383 18 D HA 0.266 5.196 4.640 0.182 -0.180 0.252 18 D C -0.603 175.848 176.300 0.252 0.000 1.166 18 D CA 1.244 55.373 54.000 0.214 0.000 0.879 18 D CB 0.177 41.107 40.800 0.217 0.000 1.164 18 D HN -0.441 8.035 8.370 0.176 0.000 0.462 19 H N -1.947 117.160 119.070 0.061 0.000 2.967 19 H HA 0.483 5.253 4.556 0.183 -0.104 0.318 19 H C -2.917 172.422 175.328 0.018 0.000 1.375 19 H CA -1.020 55.047 56.048 0.032 0.000 1.132 19 H CB 2.387 31.998 29.762 -0.251 0.000 1.848 19 H HN 0.596 8.855 8.280 -0.034 0.000 0.524 20 V N -0.498 119.436 119.914 0.033 0.000 2.487 20 V HA 0.479 4.636 4.120 -0.251 -0.187 0.298 20 V C -1.202 174.876 176.094 -0.026 0.000 1.028 20 V CA -1.971 60.228 62.300 -0.168 0.000 0.860 20 V CB 2.987 34.525 31.823 -0.475 0.000 0.991 20 V HN 0.218 8.497 8.190 0.149 0.000 0.427 21 N N 6.463 125.160 118.700 -0.006 0.000 2.455 21 N HA 0.490 5.438 4.740 0.030 -0.190 0.280 21 N C -0.778 174.760 175.510 0.048 0.000 1.055 21 N CA -1.000 52.068 53.050 0.031 0.000 0.961 21 N CB 1.285 39.790 38.487 0.031 0.000 1.121 21 N HN 0.095 8.447 8.380 -0.047 0.000 0.476 22 L N 3.284 124.530 121.223 0.038 0.000 2.296 22 L HA 0.314 4.749 4.340 0.159 0.000 0.286 22 L C -1.228 175.676 176.870 0.057 0.000 1.023 22 L CA -0.616 54.284 54.840 0.100 0.000 0.812 22 L CB 1.339 43.480 42.059 0.138 0.000 1.223 22 L HN 0.260 8.487 8.230 -0.006 0.000 0.421 23 I N 2.777 123.390 120.570 0.072 0.000 2.354 23 I HA 0.281 4.459 4.170 0.014 0.000 0.292 23 I C -0.844 175.305 176.117 0.054 0.000 0.989 23 I CA -2.159 59.163 61.300 0.037 0.000 1.188 23 I CB -0.046 37.966 38.000 0.020 0.000 1.342 23 I HN 0.158 8.429 8.210 0.101 0.000 0.457 24 T N 6.354 120.936 114.554 0.046 0.000 2.893 24 T HA 0.512 4.902 4.350 0.067 0.000 0.291 24 T C -1.204 173.526 174.700 0.050 0.000 1.028 24 T CA -4.468 57.670 62.100 0.064 0.000 0.995 24 T CB 1.473 70.398 68.868 0.096 0.000 1.051 24 T HN 0.133 8.390 8.240 0.028 0.000 0.470 25 P HA 0.196 4.639 4.420 0.037 0.000 0.249 25 P C -0.786 176.550 177.300 0.060 0.000 1.229 25 P CA 0.028 63.156 63.100 0.046 0.000 0.788 25 P CB 0.235 31.959 31.700 0.041 0.000 1.072 26 L N 2.189 123.460 121.223 0.080 0.000 2.601 26 L HA -0.169 4.230 4.340 0.099 0.000 0.277 26 L C 0.145 177.069 176.870 0.089 0.000 1.219 26 L CA 1.092 55.992 54.840 0.100 0.000 0.915 26 L CB 0.888 43.031 42.059 0.139 0.000 1.160 26 L HN -0.709 7.514 8.230 0.086 0.058 0.494 27 E N 2.367 122.619 120.200 0.085 0.000 2.606 27 E HA 0.177 4.790 4.350 0.069 -0.221 0.224 27 E C -0.601 176.048 176.600 0.081 0.000 0.930 27 E CA -0.697 55.747 56.400 0.072 0.000 1.125 27 E CB 0.892 30.624 29.700 0.053 0.000 1.123 27 E HN 0.214 8.626 8.360 0.087 0.000 0.522 28 K N 1.376 121.838 120.400 0.102 0.000 2.123 28 K HA 0.232 4.609 4.320 0.095 0.000 0.259 28 K C -2.167 174.527 176.600 0.156 0.000 0.960 28 K CA -2.785 53.570 56.287 0.114 0.000 0.872 28 K CB 0.287 32.855 32.500 0.114 0.000 1.079 28 K HN -0.530 7.786 8.250 0.109 0.000 0.440 29 P HA -0.096 4.562 4.420 0.214 -0.109 0.269 29 P C -0.953 176.511 177.300 0.274 0.000 1.209 29 P CA -0.263 62.977 63.100 0.234 0.000 0.776 29 P CB 0.781 32.635 31.700 0.257 0.000 0.876 30 L N 1.400 122.784 121.223 0.268 0.000 2.295 30 L HA 0.242 4.722 4.340 0.233 0.000 0.285 30 L C 0.477 177.490 176.870 0.238 0.000 1.035 30 L CA -0.632 54.365 54.840 0.262 0.000 0.806 30 L CB 0.762 43.000 42.059 0.299 0.000 1.214 30 L HN -0.067 8.322 8.230 0.264 0.000 0.426 31 Q N 0.579 120.437 119.800 0.096 0.000 2.373 31 Q HA 0.049 4.282 4.340 -0.179 0.000 0.210 31 Q C -0.935 175.023 176.000 -0.070 0.000 0.913 31 Q CA 1.766 57.498 55.803 -0.119 0.000 0.911 31 Q CB 2.006 30.554 28.738 -0.317 0.000 1.040 31 Q HN 0.498 8.828 8.270 0.098 0.000 0.521 32 N N -2.789 115.960 118.700 0.082 0.000 2.235 32 N HA 0.944 5.819 4.740 -0.097 -0.193 0.293 32 N C -1.635 174.041 175.510 0.277 0.000 1.083 32 N CA -0.684 52.386 53.050 0.035 0.000 0.801 32 N CB 4.078 42.539 38.487 -0.044 0.000 1.559 32 N HN -0.706 7.761 8.380 0.146 0.000 0.472 33 F N -2.008 118.039 119.950 0.163 0.000 2.686 33 F HA 0.737 5.544 4.527 0.185 -0.168 0.311 33 F C -2.367 173.528 175.800 0.158 0.000 1.128 33 F CA -1.661 56.447 58.000 0.181 0.000 0.946 33 F CB 3.229 42.342 39.000 0.188 0.000 1.336 33 F HN 0.434 8.641 8.300 -0.155 0.000 0.457 34 T N 1.374 116.180 114.554 0.420 0.000 2.886 34 T HA 0.573 5.190 4.350 0.142 -0.182 0.292 34 T C -2.315 172.752 174.700 0.612 0.000 1.012 34 T CA -0.597 61.707 62.100 0.340 0.000 0.982 34 T CB 3.072 72.019 68.868 0.133 0.000 1.018 34 T HN 0.255 8.833 8.240 0.563 0.000 0.451 35 L N 6.585 128.077 121.223 0.449 0.000 2.381 35 L HA 0.817 5.544 4.340 0.343 -0.181 0.274 35 L C -2.767 174.262 176.870 0.266 0.000 0.988 35 L CA -1.345 53.687 54.840 0.319 0.000 0.824 35 L CB 3.757 45.864 42.059 0.080 0.000 1.263 35 L HN 0.531 8.960 8.230 0.330 0.000 0.410 36 c N 5.542 124.345 118.600 0.339 0.000 2.634 36 c HA 1.095 5.818 4.570 -0.124 -0.228 0.313 36 c C -1.370 172.829 174.090 0.181 0.000 1.198 36 c CA -1.641 54.775 56.329 0.143 0.000 1.605 36 c CB 2.495 45.226 42.510 0.368 0.000 2.196 36 c HN 0.505 8.978 8.230 0.404 0.000 0.486 37 F N -2.975 116.903 119.950 -0.120 0.000 2.807 37 F HA 0.827 5.556 4.527 -0.077 -0.248 0.316 37 F C -2.782 172.960 175.800 -0.096 0.000 1.162 37 F CA -1.665 56.273 58.000 -0.103 0.000 0.910 37 F CB 2.205 41.148 39.000 -0.095 0.000 1.314 37 F HN 0.748 8.566 8.300 -0.803 0.000 0.454 38 R N -0.692 119.960 120.500 0.253 0.000 2.514 38 R HA 0.889 5.573 4.340 0.285 -0.173 0.301 38 R C -1.730 174.919 176.300 0.580 0.000 0.962 38 R CA -1.682 54.645 56.100 0.378 0.000 0.882 38 R CB 4.354 34.893 30.300 0.400 0.000 1.143 38 R HN 0.334 8.744 8.270 0.233 0.000 0.452 39 A N 4.047 127.193 122.820 0.543 0.000 2.498 39 A HA 0.888 5.735 4.320 0.548 -0.198 0.298 39 A C -2.746 174.978 177.584 0.233 0.000 1.075 39 A CA -1.773 50.557 52.037 0.487 0.000 0.714 39 A CB 4.452 23.750 19.000 0.497 0.000 1.299 39 A HN 0.758 9.175 8.150 0.446 0.000 0.407 40 Y N 2.365 122.620 120.300 -0.074 0.000 2.315 40 Y HA 0.363 4.715 4.550 -0.330 0.000 0.324 40 Y C -2.400 173.392 175.900 -0.181 0.000 1.062 40 Y CA -1.747 56.094 58.100 -0.431 0.000 1.159 40 Y CB 3.001 40.639 38.460 -1.371 0.000 1.145 40 Y HN 0.316 8.813 8.280 0.361 0.000 0.442 41 S N 5.114 120.765 115.700 -0.081 0.000 2.546 41 S HA 0.294 4.474 4.470 -0.483 0.000 0.274 41 S C -1.154 173.312 174.600 -0.224 0.000 1.121 41 S CA -1.871 56.142 58.200 -0.312 0.000 0.887 41 S CB 2.517 65.471 63.200 -0.409 0.000 1.094 41 S HN 0.303 8.672 8.310 0.099 0.000 0.474 42 D N 4.130 124.358 120.400 -0.286 0.000 2.501 42 D HA 0.155 4.716 4.640 -0.131 0.000 0.226 42 D C -0.264 176.096 176.300 0.101 0.000 1.198 42 D CA -1.142 52.768 54.000 -0.150 0.000 0.830 42 D CB -0.494 40.126 40.800 -0.301 0.000 1.014 42 D HN 0.213 8.367 8.370 -0.360 0.000 0.496 43 L N 0.981 122.212 121.223 0.013 0.000 2.453 43 L HA -0.123 4.242 4.340 0.043 0.000 0.272 43 L C 0.121 177.133 176.870 0.237 0.000 1.182 43 L CA 0.919 55.800 54.840 0.068 0.000 0.858 43 L CB 0.178 42.168 42.059 -0.114 0.000 1.120 43 L HN -0.783 7.305 8.230 -0.153 0.050 0.474 44 S N 1.173 116.925 115.700 0.087 0.000 2.483 44 S HA -0.054 4.237 4.470 -0.297 0.000 0.221 44 S C -0.191 174.364 174.600 -0.075 0.000 1.030 44 S CA 1.060 59.183 58.200 -0.128 0.000 0.925 44 S CB 0.531 63.615 63.200 -0.193 0.000 0.795 44 S HN 0.383 8.738 8.310 0.075 0.000 0.511 45 R N 0.096 120.601 120.500 0.007 0.000 2.738 45 R HA -0.121 4.200 4.340 -0.032 0.000 0.275 45 R C -0.662 175.648 176.300 0.016 0.000 1.121 45 R CA -0.121 55.983 56.100 0.006 0.000 1.207 45 R CB 0.328 30.646 30.300 0.031 0.000 1.141 45 R HN -0.532 7.756 8.270 0.030 0.000 0.571 46 A N -0.799 121.992 122.820 -0.049 0.000 2.425 46 A HA 0.470 4.717 4.320 -0.409 -0.174 0.242 46 A C -0.863 176.631 177.584 -0.150 0.000 1.077 46 A CA -0.274 51.629 52.037 -0.223 0.000 0.781 46 A CB 1.102 20.050 19.000 -0.086 0.000 1.020 46 A HN 0.025 8.163 8.150 -0.021 0.000 0.494 47 Y N -4.301 115.708 120.300 -0.485 0.000 2.592 47 Y HA 0.164 4.702 4.550 -0.198 -0.106 0.334 47 Y C -2.573 173.042 175.900 -0.475 0.000 1.136 47 Y CA -2.139 55.767 58.100 -0.322 0.000 1.042 47 Y CB 2.132 40.548 38.460 -0.074 0.000 1.325 47 Y HN -0.023 7.608 8.280 -1.081 0.000 0.457 48 S N -0.256 115.512 115.700 0.113 0.000 2.537 48 S HA 0.145 4.755 4.470 0.233 0.000 0.275 48 S C -0.300 174.425 174.600 0.209 0.000 1.272 48 S CA -0.863 57.469 58.200 0.220 0.000 1.050 48 S CB 1.016 64.380 63.200 0.272 0.000 0.961 48 S HN 0.026 8.464 8.310 0.213 0.000 0.496 49 L N 1.157 122.493 121.223 0.188 0.000 2.316 49 L HA 0.280 4.527 4.340 -0.154 0.000 0.207 49 L C -0.326 176.503 176.870 -0.070 0.000 1.070 49 L CA 1.137 55.993 54.840 0.026 0.000 0.820 49 L CB 1.536 43.749 42.059 0.256 0.000 0.992 49 L HN 0.262 8.639 8.230 0.245 0.000 0.466 50 F N -1.783 118.123 119.950 -0.074 0.000 2.689 50 F HA 0.240 4.673 4.527 -0.157 0.000 0.332 50 F C -2.807 173.015 175.800 0.037 0.000 1.209 50 F CA -0.761 57.187 58.000 -0.087 0.000 1.028 50 F CB 3.691 42.644 39.000 -0.079 0.000 1.291 50 F HN -0.826 7.639 8.300 0.275 0.000 0.500 51 S N 8.384 123.904 115.700 -0.301 0.000 2.596 51 S HA 0.363 4.837 4.470 0.006 0.000 0.318 51 S C -2.313 172.157 174.600 -0.215 0.000 1.097 51 S CA -1.369 56.748 58.200 -0.138 0.000 1.080 51 S CB 1.477 64.624 63.200 -0.088 0.000 0.991 51 S HN 0.218 8.226 8.310 -0.503 0.000 0.471 52 Y N 9.133 129.320 120.300 -0.188 0.000 2.363 52 Y HA 0.552 5.154 4.550 -0.193 -0.168 0.325 52 Y C -2.855 173.036 175.900 -0.015 0.000 0.984 52 Y CA -1.851 56.168 58.100 -0.135 0.000 1.248 52 Y CB 2.836 41.270 38.460 -0.042 0.000 1.116 52 Y HN 0.551 8.922 8.280 0.151 0.000 0.470 53 N N 8.380 127.126 118.700 0.076 0.000 2.384 53 N HA 0.459 5.309 4.740 0.184 0.000 0.301 53 N C -1.413 174.200 175.510 0.173 0.000 1.133 53 N CA -1.190 51.946 53.050 0.143 0.000 0.853 53 N CB 4.353 42.911 38.487 0.118 0.000 1.241 53 N HN -0.154 8.203 8.380 -0.038 0.000 0.502 54 T N -4.409 110.250 114.554 0.175 0.000 2.907 54 T HA 0.406 4.875 4.350 0.198 0.000 0.290 54 T C -1.118 173.459 174.700 -0.206 0.000 1.066 54 T CA -2.371 59.767 62.100 0.064 0.000 1.012 54 T CB 2.782 71.671 68.868 0.035 0.000 1.184 54 T HN -0.142 8.188 8.240 0.150 0.000 0.522 55 Q N 2.800 122.162 119.800 -0.730 0.000 2.255 55 Q HA -0.262 3.591 4.340 -0.812 0.000 0.280 55 Q C 0.605 176.440 176.000 -0.275 0.000 1.068 55 Q CA 1.464 56.817 55.803 -0.750 0.000 0.911 55 Q CB -0.582 27.667 28.738 -0.815 0.000 1.157 55 Q HN 0.567 8.364 8.270 -0.788 0.000 0.380 56 G N 5.123 113.830 108.800 -0.154 0.000 2.217 56 G HA2 -0.269 3.661 3.960 -0.051 0.000 0.246 56 G HA3 -0.269 3.650 3.960 -0.069 0.000 0.246 56 G C -0.527 174.362 174.900 -0.018 0.000 0.990 56 G CA 0.048 45.108 45.100 -0.067 0.000 0.627 56 G HN 0.111 8.318 8.290 -0.137 0.000 0.522 57 R N 1.339 121.837 120.500 -0.003 0.000 2.409 57 R HA 0.358 4.723 4.340 0.042 0.000 0.313 57 R C -1.958 174.379 176.300 0.061 0.000 0.953 57 R CA -2.478 53.648 56.100 0.043 0.000 0.849 57 R CB 1.155 31.501 30.300 0.076 0.000 1.171 57 R HN -0.257 7.832 8.270 -0.023 0.168 0.458 58 D N 1.407 121.833 120.400 0.044 0.000 2.283 58 D HA -0.023 4.748 4.640 0.038 -0.109 0.248 58 D C -0.360 175.954 176.300 0.023 0.000 1.072 58 D CA -0.252 53.764 54.000 0.028 0.000 0.929 58 D CB 2.141 42.940 40.800 -0.002 0.000 1.182 58 D HN 0.192 8.584 8.370 0.036 0.000 0.433 59 N N -0.402 118.294 118.700 -0.006 0.000 2.727 59 N HA -0.461 4.244 4.740 -0.059 0.000 0.249 59 N C -0.041 175.502 175.510 0.055 0.000 1.048 59 N CA 1.371 54.396 53.050 -0.042 0.000 0.714 59 N CB -1.830 36.545 38.487 -0.187 0.000 0.959 59 N HN 0.262 8.806 8.380 -0.009 -0.170 0.544 60 E N 0.317 120.590 120.200 0.121 0.000 2.072 60 E HA -0.215 4.208 4.350 0.121 0.000 0.191 60 E C -0.870 175.774 176.600 0.072 0.000 0.985 60 E CA 2.361 58.855 56.400 0.156 0.000 0.801 60 E CB 1.150 31.018 29.700 0.280 0.000 0.750 60 E HN -0.451 8.138 8.360 0.145 -0.142 0.452 61 L N -2.714 118.552 121.223 0.073 0.000 2.439 61 L HA 0.755 5.298 4.340 -0.031 -0.222 0.270 61 L C -2.865 174.095 176.870 0.151 0.000 0.972 61 L CA -1.252 53.564 54.840 -0.040 0.000 0.836 61 L CB 3.345 45.121 42.059 -0.472 0.000 1.255 61 L HN -0.379 7.968 8.230 0.194 0.000 0.404 62 L N 6.490 127.846 121.223 0.222 0.000 2.470 62 L HA 0.845 5.555 4.340 0.292 -0.194 0.268 62 L C -2.541 174.585 176.870 0.427 0.000 0.964 62 L CA -1.141 53.864 54.840 0.276 0.000 0.839 62 L CB 4.565 46.659 42.059 0.058 0.000 1.276 62 L HN 0.166 8.541 8.230 0.241 0.000 0.403 63 V N 7.670 127.871 119.914 0.478 0.000 2.370 63 V HA 0.566 5.226 4.120 0.589 -0.186 0.283 63 V C -1.973 174.435 176.094 0.523 0.000 1.023 63 V CA -1.201 61.428 62.300 0.548 0.000 0.857 63 V CB 1.140 33.312 31.823 0.581 0.000 0.985 63 V HN 0.391 8.873 8.190 0.486 0.000 0.443 64 Y N 9.459 129.963 120.300 0.340 0.000 2.457 64 Y HA 0.390 5.135 4.550 0.147 -0.107 0.343 64 Y C -2.967 172.953 175.900 0.034 0.000 0.994 64 Y CA -1.606 56.606 58.100 0.186 0.000 1.031 64 Y CB 5.057 43.658 38.460 0.234 0.000 1.246 64 Y HN 0.635 9.267 8.280 0.588 0.000 0.449 65 K N 7.019 127.078 120.400 -0.569 0.000 2.292 65 K HA 0.485 4.467 4.320 -0.564 0.000 0.270 65 K C 0.015 176.169 176.600 -0.742 0.000 1.062 65 K CA -1.740 54.113 56.287 -0.723 0.000 0.916 65 K CB 1.481 33.362 32.500 -1.031 0.000 1.166 65 K HN 0.440 8.180 8.250 -0.850 0.000 0.458 66 E N 7.291 127.268 120.200 -0.372 0.000 2.072 66 E HA -0.214 4.110 4.350 -0.042 0.000 0.190 66 E C -0.080 176.379 176.600 -0.234 0.000 0.982 66 E CA 2.389 58.688 56.400 -0.168 0.000 0.803 66 E CB 0.703 30.370 29.700 -0.054 0.000 0.755 66 E HN -0.078 8.093 8.360 -0.315 0.000 0.453 67 R N -10.034 110.281 120.500 -0.308 0.000 2.774 67 R HA 0.224 4.405 4.340 -0.266 0.000 0.279 67 R C -2.216 173.900 176.300 -0.307 0.000 1.022 67 R CA -1.466 54.474 56.100 -0.267 0.000 0.855 67 R CB 1.746 31.937 30.300 -0.182 0.000 1.279 67 R HN -0.968 7.080 8.270 -0.371 0.000 0.485 68 V N 1.874 121.625 119.914 -0.273 0.000 2.644 68 V HA -0.532 3.465 4.120 -0.205 0.000 0.305 68 V C 1.084 177.070 176.094 -0.179 0.000 1.053 68 V CA 1.987 64.155 62.300 -0.221 0.000 1.186 68 V CB 0.283 31.967 31.823 -0.232 0.000 0.895 68 V HN 0.355 8.374 8.190 -0.285 0.000 0.490 69 G N 7.346 116.056 108.800 -0.150 0.000 2.159 69 G HA2 -0.437 3.603 3.960 0.021 0.000 0.256 69 G HA3 -0.437 3.519 3.960 -0.052 -0.028 0.256 69 G C -1.479 173.345 174.900 -0.128 0.000 0.977 69 G CA -0.001 45.056 45.100 -0.072 0.000 0.652 69 G HN 0.586 9.116 8.290 -0.145 -0.327 0.531 70 E N -0.311 119.689 120.200 -0.333 0.000 2.260 70 E HA 0.623 5.039 4.350 -0.159 -0.162 0.266 70 E C -1.938 174.341 176.600 -0.535 0.000 0.887 70 E CA -1.367 54.859 56.400 -0.290 0.000 0.777 70 E CB 3.463 33.043 29.700 -0.200 0.000 1.205 70 E HN -0.728 7.312 8.360 -0.471 0.038 0.414 71 Y N 4.146 124.250 120.300 -0.327 0.000 2.364 71 Y HA 0.329 4.699 4.550 -0.299 0.000 0.340 71 Y C -1.072 174.605 175.900 -0.372 0.000 0.975 71 Y CA -1.098 56.715 58.100 -0.478 0.000 1.089 71 Y CB 3.245 41.088 38.460 -1.028 0.000 1.192 71 Y HN 0.491 8.690 8.280 -0.134 0.000 0.454 72 S N 1.331 117.094 115.700 0.106 0.000 2.532 72 S HA 0.839 5.630 4.470 0.231 -0.182 0.301 72 S C -1.976 172.956 174.600 0.554 0.000 1.083 72 S CA -1.431 56.936 58.200 0.278 0.000 1.025 72 S CB 2.816 66.146 63.200 0.217 0.000 1.056 72 S HN 0.622 9.029 8.310 0.162 0.000 0.494 73 L N 4.047 125.544 121.223 0.457 0.000 2.356 73 L HA 0.755 5.553 4.340 0.462 -0.181 0.277 73 L C -2.339 174.612 176.870 0.134 0.000 0.996 73 L CA -1.386 53.670 54.840 0.360 0.000 0.822 73 L CB 3.547 45.725 42.059 0.199 0.000 1.256 73 L HN 0.205 8.647 8.230 0.353 0.000 0.413 74 Y N 5.393 125.756 120.300 0.105 0.000 2.342 74 Y HA 0.809 5.589 4.550 0.012 -0.223 0.334 74 Y C -0.299 175.555 175.900 -0.075 0.000 1.067 74 Y CA -1.756 56.354 58.100 0.017 0.000 1.128 74 Y CB 2.445 40.915 38.460 0.017 0.000 1.200 74 Y HN 0.671 9.286 8.280 0.558 0.000 0.464 75 I N 2.128 122.662 120.570 -0.060 0.000 2.439 75 I HA 0.371 4.597 4.170 -0.216 -0.185 0.285 75 I C 0.394 176.307 176.117 -0.340 0.000 1.021 75 I CA -2.163 58.966 61.300 -0.284 0.000 1.091 75 I CB 1.027 38.626 38.000 -0.668 0.000 1.242 75 I HN 0.237 8.404 8.210 -0.070 0.000 0.439 76 G N 9.053 117.716 108.800 -0.228 0.000 2.356 76 G HA2 -0.445 3.634 3.960 -0.068 0.000 0.296 76 G HA3 -0.445 3.131 3.960 -0.641 0.000 0.296 76 G C 0.383 175.177 174.900 -0.178 0.000 1.022 76 G CA 1.138 46.069 45.100 -0.283 0.000 0.961 76 G HN 0.899 9.015 8.290 -0.095 0.117 0.510 77 R N -6.554 113.969 120.500 0.038 0.000 3.749 77 R HA -0.490 3.986 4.340 0.226 0.000 0.476 77 R C -0.494 175.987 176.300 0.301 0.000 0.814 77 R CA 1.891 58.102 56.100 0.186 0.000 1.494 77 R CB -1.954 28.430 30.300 0.139 0.000 2.164 77 R HN -0.245 8.067 8.270 0.070 0.000 0.473 78 H N 0.602 119.656 119.070 -0.026 0.000 2.505 78 H HA 0.215 4.732 4.556 -0.065 0.000 0.351 78 H C -1.312 173.914 175.328 -0.170 0.000 1.151 78 H CA -0.521 55.476 56.048 -0.086 0.000 1.339 78 H CB 1.851 31.540 29.762 -0.122 0.000 1.483 78 H HN -0.581 7.674 8.280 0.097 0.084 0.558 79 K N 0.014 120.318 120.400 -0.161 0.000 2.477 79 K HA 0.851 5.133 4.320 -0.384 -0.192 0.255 79 K C -1.345 175.138 176.600 -0.195 0.000 0.952 79 K CA -1.847 54.196 56.287 -0.407 0.000 0.826 79 K CB 4.023 35.908 32.500 -1.025 0.000 1.331 79 K HN -0.013 8.161 8.250 -0.127 0.000 0.437 80 V N -4.376 115.462 119.914 -0.127 0.000 3.001 80 V HA 0.531 4.630 4.120 -0.035 0.000 0.314 80 V C -2.360 173.756 176.094 0.036 0.000 1.099 80 V CA -1.828 60.463 62.300 -0.014 0.000 0.989 80 V CB 3.456 35.317 31.823 0.064 0.000 1.040 80 V HN 0.581 8.695 8.190 -0.126 0.000 0.434 81 T N 4.352 118.931 114.554 0.043 0.000 2.916 81 T HA 0.693 5.286 4.350 0.064 -0.204 0.298 81 T C -1.189 173.531 174.700 0.033 0.000 1.031 81 T CA -0.779 61.343 62.100 0.036 0.000 0.993 81 T CB 2.163 71.022 68.868 -0.015 0.000 1.045 81 T HN -0.000 8.257 8.240 0.029 0.000 0.454 82 S N 4.017 119.717 115.700 0.001 0.000 2.570 82 S HA 0.444 4.912 4.470 -0.003 0.000 0.286 82 S C -1.752 172.821 174.600 -0.046 0.000 1.099 82 S CA -1.279 56.915 58.200 -0.010 0.000 0.913 82 S CB 2.533 65.758 63.200 0.041 0.000 1.085 82 S HN 0.380 8.657 8.310 -0.054 0.000 0.480 83 K N 1.638 122.019 120.400 -0.031 0.000 2.221 83 K HA 0.929 5.434 4.320 -0.019 -0.196 0.243 83 K C -1.087 175.506 176.600 -0.012 0.000 0.968 83 K CA -1.730 54.544 56.287 -0.022 0.000 0.846 83 K CB 2.503 34.984 32.500 -0.031 0.000 1.141 83 K HN 0.115 8.348 8.250 -0.029 0.000 0.434 84 V N 0.308 120.230 119.914 0.013 0.000 3.120 84 V HA 0.262 4.374 4.120 -0.014 0.000 0.303 84 V C -2.210 173.898 176.094 0.024 0.000 1.238 84 V CA -1.958 60.350 62.300 0.012 0.000 1.008 84 V CB 4.018 35.855 31.823 0.023 0.000 1.064 84 V HN 0.030 8.231 8.190 0.019 0.000 0.434 85 I N 4.180 124.758 120.570 0.013 0.000 2.452 85 I HA 0.047 4.230 4.170 0.022 0.000 0.287 85 I C -0.823 175.321 176.117 0.046 0.000 1.079 85 I CA 0.770 62.084 61.300 0.023 0.000 1.387 85 I CB -0.219 37.788 38.000 0.012 0.000 1.404 85 I HN 0.106 8.316 8.210 0.000 0.000 0.522 86 E N 4.692 124.932 120.200 0.066 0.000 2.412 86 E HA 0.221 4.622 4.350 0.084 0.000 0.279 86 E C -1.626 175.040 176.600 0.110 0.000 0.984 86 E CA -1.272 55.186 56.400 0.096 0.000 0.788 86 E CB 2.547 32.331 29.700 0.140 0.000 1.277 86 E HN 0.084 8.480 8.360 0.060 0.000 0.455 87 K N 0.352 120.823 120.400 0.118 0.000 2.126 87 K HA 0.064 4.461 4.320 0.129 0.000 0.257 87 K C -1.315 175.412 176.600 0.211 0.000 1.007 87 K CA -0.015 56.351 56.287 0.131 0.000 0.928 87 K CB 1.009 33.560 32.500 0.085 0.000 1.013 87 K HN 0.260 8.574 8.250 0.107 0.000 0.473 88 F N 0.856 120.834 119.950 0.046 0.000 2.574 88 F HA 0.398 4.966 4.527 0.068 0.000 0.313 88 F C -2.087 173.741 175.800 0.047 0.000 1.130 88 F CA -3.099 54.932 58.000 0.051 0.000 0.936 88 F CB 2.090 41.110 39.000 0.034 0.000 1.219 88 F HN -0.122 8.317 8.300 0.233 0.000 0.445 89 P HA 0.183 4.081 4.420 -0.870 0.000 0.276 89 P C -2.215 175.004 177.300 -0.135 0.000 1.244 89 P CA -0.444 62.202 63.100 -0.757 0.000 0.801 89 P CB 0.921 32.212 31.700 -0.681 0.000 1.006 90 A N 1.101 123.950 122.820 0.049 0.000 2.594 90 A HA 0.275 4.584 4.320 -0.018 0.000 0.296 90 A C -3.147 174.436 177.584 -0.002 0.000 1.061 90 A CA -1.071 50.985 52.037 0.032 0.000 0.689 90 A CB 0.674 19.698 19.000 0.040 0.000 1.280 90 A HN -0.010 8.199 8.150 0.098 0.000 0.406 91 P HA 0.050 4.398 4.420 -0.377 -0.155 0.268 91 P C -1.324 176.009 177.300 0.056 0.000 1.208 91 P CA -0.210 62.705 63.100 -0.308 0.000 0.777 91 P CB 0.580 32.084 31.700 -0.327 0.000 0.875 92 V N -0.596 119.422 119.914 0.174 0.000 2.888 92 V HA 0.356 4.754 4.120 0.202 -0.156 0.309 92 V C -2.176 174.076 176.094 0.263 0.000 1.114 92 V CA -2.504 59.924 62.300 0.213 0.000 0.940 92 V CB 3.455 35.401 31.823 0.206 0.000 1.021 92 V HN 0.149 8.449 8.190 0.184 0.000 0.426 93 H N 8.280 127.429 119.070 0.131 0.000 2.504 93 H HA 0.494 5.238 4.556 0.085 -0.136 0.322 93 H C -1.630 173.635 175.328 -0.105 0.000 1.055 93 H CA -1.618 54.477 56.048 0.079 0.000 1.231 93 H CB 2.109 32.025 29.762 0.256 0.000 1.417 93 H HN 0.137 8.893 8.280 0.280 -0.308 0.472 94 I N 7.463 127.608 120.570 -0.708 0.000 2.433 94 I HA 0.384 4.449 4.170 -0.411 -0.143 0.292 94 I C -1.912 173.812 176.117 -0.655 0.000 1.001 94 I CA -1.083 59.836 61.300 -0.634 0.000 1.119 94 I CB 2.979 40.519 38.000 -0.767 0.000 1.289 94 I HN 0.586 8.239 8.210 -0.928 0.000 0.438 95 c N 6.780 125.238 118.600 -0.237 0.000 2.563 95 c HA 1.066 5.778 4.570 -0.137 -0.225 0.314 95 c C -1.683 172.418 174.090 0.017 0.000 1.199 95 c CA -1.783 54.492 56.329 -0.089 0.000 1.564 95 c CB 3.012 45.509 42.510 -0.021 0.000 2.173 95 c HN 0.600 8.777 8.230 -0.089 0.000 0.485 96 V N 3.522 123.408 119.914 -0.046 0.000 2.760 96 V HA 0.993 5.207 4.120 -0.244 -0.240 0.309 96 V C -2.813 173.196 176.094 -0.142 0.000 1.077 96 V CA -2.557 59.605 62.300 -0.231 0.000 0.910 96 V CB 3.581 35.039 31.823 -0.607 0.000 1.008 96 V HN 0.762 8.951 8.190 -0.001 0.000 0.424 97 S N 6.900 122.476 115.700 -0.207 0.000 2.600 97 S HA 0.920 5.278 4.470 -0.450 -0.158 0.300 97 S C -1.937 172.439 174.600 -0.372 0.000 1.087 97 S CA -2.005 56.000 58.200 -0.324 0.000 0.965 97 S CB 3.004 66.088 63.200 -0.194 0.000 1.089 97 S HN 0.274 8.481 8.310 -0.173 0.000 0.496 98 W N 1.607 122.402 121.300 -0.842 0.000 3.256 98 W HA 0.614 5.284 4.660 -0.377 -0.236 0.324 98 W C -2.694 173.586 176.519 -0.399 0.000 1.196 98 W CA -0.460 56.538 57.345 -0.578 0.000 1.206 98 W CB 4.592 33.694 29.460 -0.598 0.000 1.385 98 W HN 0.478 8.188 8.180 -0.783 0.000 0.522 99 E N 7.438 127.001 120.200 -1.061 0.000 2.220 99 E HA 0.510 4.565 4.350 -0.752 -0.156 0.256 99 E C -0.676 175.087 176.600 -1.394 0.000 0.881 99 E CA -2.008 53.828 56.400 -0.938 0.000 0.766 99 E CB 3.058 32.449 29.700 -0.515 0.000 1.187 99 E HN -0.113 7.538 8.360 -1.182 0.000 0.419 100 S N 8.570 123.419 115.700 -1.418 0.000 2.383 100 S HA -0.327 3.392 4.470 -1.253 0.000 0.229 100 S C 1.713 176.019 174.600 -0.489 0.000 1.030 100 S CA 3.608 61.193 58.200 -1.026 0.000 1.002 100 S CB -0.065 62.761 63.200 -0.624 0.000 0.829 100 S HN 0.608 8.213 8.310 -1.174 0.000 0.467 101 S N 0.138 115.597 115.700 -0.401 0.000 2.382 101 S HA -0.247 4.118 4.470 -0.175 0.000 0.228 101 S C 1.154 175.650 174.600 -0.174 0.000 1.027 101 S CA 2.737 60.802 58.200 -0.225 0.000 0.991 101 S CB -0.026 63.064 63.200 -0.184 0.000 0.823 101 S HN 0.521 8.548 8.310 -0.441 0.019 0.469 102 S N -0.734 114.829 115.700 -0.227 0.000 2.505 102 S HA 0.184 4.593 4.470 -0.102 0.000 0.216 102 S C 1.136 175.659 174.600 -0.129 0.000 1.018 102 S CA -0.169 57.940 58.200 -0.152 0.000 0.911 102 S CB 1.743 64.854 63.200 -0.148 0.000 0.818 102 S HN -0.746 7.366 8.310 -0.312 0.011 0.497 103 G N 2.501 111.166 108.800 -0.224 0.000 2.184 103 G HA2 -0.341 3.700 3.960 -0.012 0.000 0.264 103 G HA3 -0.341 3.674 3.960 0.090 0.000 0.264 103 G C -0.572 174.318 174.900 -0.016 0.000 0.975 103 G CA 0.590 45.661 45.100 -0.048 0.000 0.642 103 G HN -0.005 7.957 8.290 -0.385 0.097 0.536 104 I N 2.577 123.050 120.570 -0.162 0.000 2.533 104 I HA 0.059 4.414 4.170 0.012 -0.177 0.284 104 I C -1.115 174.992 176.117 -0.017 0.000 1.109 104 I CA -1.258 60.005 61.300 -0.062 0.000 1.412 104 I CB -1.219 36.727 38.000 -0.090 0.000 1.396 104 I HN -0.718 7.294 8.210 -0.244 0.051 0.543 105 A N 8.169 131.047 122.820 0.098 0.000 2.288 105 A HA 0.795 5.379 4.320 0.059 -0.229 0.320 105 A C -1.601 175.979 177.584 -0.007 0.000 1.217 105 A CA -2.348 49.734 52.037 0.076 0.000 0.840 105 A CB 2.931 21.998 19.000 0.113 0.000 1.179 105 A HN 0.723 8.934 8.150 0.102 0.000 0.504 106 E N 3.696 123.863 120.200 -0.056 0.000 2.182 106 E HA 0.425 4.764 4.350 -0.018 0.000 0.258 106 E C -1.624 174.967 176.600 -0.015 0.000 0.879 106 E CA -1.790 54.607 56.400 -0.005 0.000 0.754 106 E CB 2.912 32.697 29.700 0.141 0.000 1.162 106 E HN -0.042 8.264 8.360 -0.090 0.000 0.419 107 F N 4.359 124.297 119.950 -0.020 0.000 2.385 107 F HA 0.402 5.159 4.527 0.060 -0.194 0.336 107 F C -0.295 175.409 175.800 -0.161 0.000 1.100 107 F CA -0.225 57.760 58.000 -0.027 0.000 1.116 107 F CB 2.275 41.223 39.000 -0.087 0.000 1.166 107 F HN 0.442 8.843 8.300 0.168 0.000 0.511 108 W N 2.092 123.416 121.300 0.039 0.000 2.683 108 W HA 0.505 5.320 4.660 -0.061 -0.192 0.329 108 W C -1.369 175.064 176.519 -0.143 0.000 1.037 108 W CA -1.436 55.871 57.345 -0.062 0.000 1.232 108 W CB 2.700 32.116 29.460 -0.074 0.000 1.390 108 W HN 0.762 9.195 8.180 0.422 0.000 0.465 109 I N 3.090 123.646 120.570 -0.024 0.000 2.410 109 I HA 0.623 4.864 4.170 -0.179 -0.179 0.286 109 I C -0.264 175.763 176.117 -0.149 0.000 1.009 109 I CA -3.004 58.205 61.300 -0.151 0.000 1.111 109 I CB 0.368 38.220 38.000 -0.247 0.000 1.262 109 I HN 0.711 8.893 8.210 -0.046 0.000 0.443 110 N N 8.016 126.591 118.700 -0.208 0.000 2.716 110 N HA -0.361 3.904 4.740 -0.792 0.000 0.250 110 N C 0.148 175.092 175.510 -0.943 0.000 1.033 110 N CA 1.438 54.142 53.050 -0.576 0.000 0.727 110 N CB -1.655 36.723 38.487 -0.182 0.000 0.950 110 N HN 1.044 9.354 8.380 -0.117 0.000 0.541 111 G N -6.825 101.564 108.800 -0.685 0.000 2.184 111 G HA2 -0.405 3.497 3.960 -0.097 0.000 0.264 111 G HA3 -0.405 3.272 3.960 -0.471 0.000 0.264 111 G C -0.519 174.452 174.900 0.119 0.000 0.975 111 G CA 0.173 45.095 45.100 -0.297 0.000 0.642 111 G HN 0.458 8.493 8.290 -0.407 0.010 0.536 112 T N -0.554 114.020 114.554 0.033 0.000 2.794 112 T HA 0.413 4.765 4.350 0.005 0.000 0.280 112 T C -2.602 171.952 174.700 -0.243 0.000 0.987 112 T CA -3.530 58.548 62.100 -0.037 0.000 0.993 112 T CB 1.103 69.920 68.868 -0.086 0.000 0.939 112 T HN -0.422 7.617 8.240 -0.055 0.168 0.449 113 P HA 0.146 3.771 4.420 -1.548 -0.134 0.280 113 P C -0.857 176.107 177.300 -0.560 0.000 1.244 113 P CA -0.589 61.813 63.100 -1.164 0.000 0.784 113 P CB 0.807 31.590 31.700 -1.528 0.000 0.913 114 L N 3.733 124.692 121.223 -0.440 0.000 2.469 114 L HA 0.272 4.496 4.340 -0.194 0.000 0.253 114 L C 0.160 176.912 176.870 -0.197 0.000 1.143 114 L CA -0.660 54.047 54.840 -0.222 0.000 0.804 114 L CB 0.919 42.916 42.059 -0.103 0.000 1.214 114 L HN -0.047 7.893 8.230 -0.484 0.000 0.476 115 V N 0.216 120.064 119.914 -0.110 0.000 2.585 115 V HA -0.146 3.911 4.120 -0.104 0.000 0.296 115 V C 0.061 176.127 176.094 -0.046 0.000 1.035 115 V CA 0.751 63.002 62.300 -0.081 0.000 1.084 115 V CB 0.274 32.067 31.823 -0.050 0.000 0.953 115 V HN 0.384 8.522 8.190 -0.088 0.000 0.483 116 K N 6.598 126.965 120.400 -0.055 0.000 2.382 116 K HA 0.036 4.490 4.320 -0.011 -0.140 0.275 116 K C -0.452 176.155 176.600 0.010 0.000 1.009 116 K CA 1.014 57.288 56.287 -0.021 0.000 0.970 116 K CB 0.802 33.281 32.500 -0.034 0.000 0.934 116 K HN 0.250 8.456 8.250 -0.072 0.000 0.479 117 K N 0.264 120.689 120.400 0.042 0.000 2.409 117 K HA 0.390 4.732 4.320 0.036 0.000 0.252 117 K C -1.319 175.322 176.600 0.069 0.000 1.036 117 K CA -1.995 54.324 56.287 0.053 0.000 0.871 117 K CB 3.761 36.305 32.500 0.074 0.000 1.374 117 K HN 0.044 8.326 8.250 0.053 0.000 0.459 118 G N -1.219 107.626 108.800 0.076 0.000 2.638 118 G HA2 0.833 5.085 3.960 0.139 0.000 0.302 118 G HA3 0.833 4.842 3.960 0.081 0.000 0.302 118 G C -1.944 173.037 174.900 0.136 0.000 1.365 118 G CA -0.441 44.724 45.100 0.108 0.000 0.987 118 G HN -0.049 8.279 8.290 0.064 0.000 0.495 119 L N -2.210 119.149 121.223 0.227 0.000 2.582 119 L HA 0.503 4.954 4.340 0.186 0.000 0.257 119 L C -1.044 176.035 176.870 0.347 0.000 0.974 119 L CA -0.608 54.366 54.840 0.224 0.000 0.851 119 L CB 3.536 45.678 42.059 0.138 0.000 1.424 119 L HN 0.354 8.672 8.230 0.311 0.099 0.412 120 R N -3.350 117.301 120.500 0.251 0.000 3.641 120 R HA -0.490 3.924 4.340 0.124 0.000 0.286 120 R C -0.606 175.948 176.300 0.423 0.000 1.153 120 R CA 0.743 56.981 56.100 0.231 0.000 0.775 120 R CB -2.048 28.245 30.300 -0.012 0.000 1.215 120 R HN 0.664 9.080 8.270 0.243 0.000 0.474 121 Q N -0.001 119.966 119.800 0.278 0.000 2.263 121 Q HA -0.296 4.275 4.340 0.128 -0.154 0.289 121 Q C 1.514 177.627 176.000 0.188 0.000 1.061 121 Q CA 1.409 57.317 55.803 0.175 0.000 0.927 121 Q CB 0.119 28.912 28.738 0.092 0.000 1.154 121 Q HN -0.271 8.120 8.270 0.231 0.018 0.378 122 G N 6.058 114.941 108.800 0.138 0.000 2.195 122 G HA2 -0.468 3.541 3.960 0.082 0.000 0.246 122 G HA3 -0.468 3.600 3.960 0.180 0.000 0.246 122 G C -1.298 173.783 174.900 0.303 0.000 0.984 122 G CA -0.240 44.957 45.100 0.163 0.000 0.633 122 G HN 0.542 8.750 8.290 0.050 0.112 0.525 123 Y N 0.837 121.297 120.300 0.266 0.000 2.326 123 Y HA -0.067 4.702 4.550 0.365 0.000 0.333 123 Y C -1.830 174.308 175.900 0.397 0.000 1.240 123 Y CA 0.484 58.799 58.100 0.358 0.000 1.365 123 Y CB 1.565 40.194 38.460 0.281 0.000 1.289 123 Y HN -0.526 8.017 8.280 0.539 0.060 0.548 124 F N 2.373 122.112 119.950 -0.353 0.000 2.449 124 F HA 0.181 4.881 4.527 0.096 -0.115 0.342 124 F C -0.400 175.129 175.800 -0.451 0.000 1.127 124 F CA -1.770 56.119 58.000 -0.185 0.000 0.975 124 F CB 2.235 41.153 39.000 -0.137 0.000 1.146 124 F HN -0.311 7.816 8.300 -0.288 0.000 0.444 125 V N 4.986 124.967 119.914 0.113 0.000 2.521 125 V HA -0.152 4.207 4.120 0.151 -0.148 0.286 125 V C 0.431 176.618 176.094 0.155 0.000 1.034 125 V CA 0.442 62.822 62.300 0.133 0.000 1.045 125 V CB 0.419 32.317 31.823 0.126 0.000 0.974 125 V HN 0.412 8.765 8.190 0.272 0.000 0.480 126 E N 6.887 127.183 120.200 0.160 0.000 2.404 126 E HA -0.147 4.261 4.350 0.097 0.000 0.261 126 E C -1.188 175.550 176.600 0.231 0.000 1.074 126 E CA 0.674 57.162 56.400 0.148 0.000 0.917 126 E CB 0.583 30.350 29.700 0.111 0.000 0.965 126 E HN -0.279 8.488 8.360 0.182 -0.298 0.433 127 A N 0.738 123.651 122.820 0.154 0.000 2.517 127 A HA 0.097 4.545 4.320 0.213 0.000 0.280 127 A C -0.399 177.225 177.584 0.067 0.000 1.353 127 A CA -1.080 51.044 52.037 0.146 0.000 0.907 127 A CB 1.747 20.821 19.000 0.123 0.000 1.495 127 A HN 0.048 8.264 8.150 0.111 0.000 0.506 128 Q N -4.569 115.259 119.800 0.048 0.000 2.452 128 Q HA -0.307 4.057 4.340 0.040 0.000 0.318 128 Q C -2.379 173.644 176.000 0.038 0.000 1.386 128 Q CA -0.139 55.688 55.803 0.041 0.000 0.872 128 Q CB -2.997 25.768 28.738 0.045 0.000 1.151 128 Q HN 0.257 8.564 8.270 0.062 0.000 0.417 129 P HA 0.216 4.648 4.420 -0.217 -0.143 0.276 129 P C -0.557 176.620 177.300 -0.204 0.000 1.244 129 P CA -0.838 62.060 63.100 -0.337 0.000 0.801 129 P CB 1.029 32.037 31.700 -1.153 0.000 1.006 130 K N -0.487 119.779 120.400 -0.222 0.000 2.213 130 K HA 0.245 4.399 4.320 -0.277 0.000 0.270 130 K C -1.033 175.395 176.600 -0.287 0.000 1.002 130 K CA -0.732 55.365 56.287 -0.318 0.000 0.868 130 K CB 1.766 33.958 32.500 -0.514 0.000 1.093 130 K HN -0.187 8.004 8.250 -0.099 0.000 0.454 131 I N 4.890 125.310 120.570 -0.250 0.000 2.362 131 I HA 0.633 4.775 4.170 -0.363 -0.189 0.289 131 I C -1.192 174.783 176.117 -0.237 0.000 0.994 131 I CA -1.169 59.951 61.300 -0.299 0.000 1.158 131 I CB 1.879 39.732 38.000 -0.246 0.000 1.315 131 I HN 0.357 8.446 8.210 -0.201 0.000 0.451 132 V N 7.494 127.236 119.914 -0.287 0.000 2.588 132 V HA 0.722 4.984 4.120 -0.094 -0.199 0.304 132 V C -1.425 174.520 176.094 -0.247 0.000 1.042 132 V CA -1.832 60.360 62.300 -0.180 0.000 0.877 132 V CB 3.287 35.033 31.823 -0.128 0.000 0.996 132 V HN 0.699 8.666 8.190 -0.372 0.000 0.425 133 L N 4.159 125.285 121.223 -0.161 0.000 2.325 133 L HA 0.362 4.530 4.340 -0.286 0.000 0.278 133 L C 0.763 177.441 176.870 -0.319 0.000 1.023 133 L CA -1.287 53.420 54.840 -0.222 0.000 0.811 133 L CB 0.903 42.924 42.059 -0.063 0.000 1.249 133 L HN 0.339 8.517 8.230 -0.087 0.000 0.431 134 G N -0.863 107.569 108.800 -0.614 0.000 2.284 134 G HA2 -0.296 3.015 3.960 -1.080 0.000 0.216 134 G HA3 -0.296 3.299 3.960 -0.607 0.000 0.216 134 G C -1.297 173.383 174.900 -0.366 0.000 1.009 134 G CA 0.580 45.241 45.100 -0.732 0.000 0.625 134 G HN 0.602 8.549 8.290 -0.572 0.000 0.501 135 Q N -1.319 118.244 119.800 -0.395 0.000 2.456 135 Q HA 0.242 4.418 4.340 -0.273 0.000 0.284 135 Q C -2.087 173.764 176.000 -0.248 0.000 1.061 135 Q CA -1.591 53.949 55.803 -0.439 0.000 0.799 135 Q CB 3.692 31.711 28.738 -1.198 0.000 1.445 135 Q HN -0.454 7.512 8.270 -0.394 0.068 0.411 136 E N 1.375 121.540 120.200 -0.058 0.000 2.146 136 E HA 0.072 4.440 4.350 0.030 0.000 0.282 136 E C -0.865 175.837 176.600 0.170 0.000 0.989 136 E CA -1.538 54.896 56.400 0.057 0.000 0.799 136 E CB 0.937 30.708 29.700 0.119 0.000 1.088 136 E HN 0.313 8.660 8.360 -0.022 0.000 0.397 137 Q N 6.367 126.255 119.800 0.146 0.000 2.288 137 Q HA 0.033 4.705 4.340 0.309 -0.147 0.254 137 Q C -0.190 175.848 176.000 0.063 0.000 0.932 137 Q CA 0.672 56.581 55.803 0.177 0.000 0.902 137 Q CB 1.164 29.965 28.738 0.106 0.000 1.203 137 Q HN -0.137 8.180 8.270 0.078 0.000 0.415 138 D N 0.623 121.036 120.400 0.021 0.000 2.433 138 D HA 0.334 5.166 4.640 -0.012 -0.199 0.211 138 D C -0.301 175.986 176.300 -0.022 0.000 1.114 138 D CA 0.040 54.033 54.000 -0.012 0.000 0.837 138 D CB 2.074 42.863 40.800 -0.018 0.000 0.984 138 D HN -0.104 8.266 8.370 -0.000 0.000 0.505 139 S N -1.919 113.757 115.700 -0.039 0.000 2.810 139 S HA 0.104 4.580 4.470 0.010 0.000 0.315 139 S C -0.967 173.660 174.600 0.045 0.000 1.138 139 S CA -1.567 56.624 58.200 -0.014 0.000 0.889 139 S CB 1.575 64.736 63.200 -0.066 0.000 1.236 139 S HN -0.617 7.655 8.310 -0.064 0.000 0.548 140 Y N 3.061 123.318 120.300 -0.072 0.000 2.532 140 Y HA -0.143 4.373 4.550 -0.057 0.000 0.337 140 Y C -0.095 175.761 175.900 -0.074 0.000 1.274 140 Y CA 0.668 58.730 58.100 -0.063 0.000 1.817 140 Y CB -2.023 36.406 38.460 -0.051 0.000 1.769 140 Y HN 0.186 8.565 8.280 0.166 0.000 0.447 141 G N 3.616 112.294 108.800 -0.203 0.000 2.192 141 G HA2 -0.264 3.678 3.960 -0.192 0.000 0.193 141 G HA3 -0.264 3.523 3.960 -0.289 0.000 0.193 141 G C -1.295 173.454 174.900 -0.251 0.000 0.999 141 G CA -0.307 44.655 45.100 -0.230 0.000 0.659 141 G HN -0.212 8.134 8.290 -0.112 -0.124 0.503 142 G N -1.465 107.100 108.800 -0.392 0.000 2.793 142 G HA2 0.135 2.984 3.960 -1.853 0.000 0.248 142 G HA3 0.135 3.639 3.960 -0.760 0.000 0.248 142 G C -1.799 172.625 174.900 -0.792 0.000 1.198 142 G CA -0.198 44.322 45.100 -0.966 0.000 0.865 142 G HN -0.672 7.461 8.290 -0.262 0.000 0.534 143 K N -1.715 118.282 120.400 -0.672 0.000 3.244 143 K HA -0.342 3.818 4.320 -0.267 0.000 0.270 143 K C -1.121 175.375 176.600 -0.174 0.000 1.016 143 K CA 0.948 57.040 56.287 -0.325 0.000 0.754 143 K CB -1.733 30.669 32.500 -0.163 0.000 1.326 143 K HN 0.203 8.053 8.250 -0.666 0.000 0.465 144 F N -2.816 117.095 119.950 -0.065 0.000 2.435 144 F HA 0.433 5.137 4.527 -0.057 -0.211 0.316 144 F C 1.457 177.245 175.800 -0.021 0.000 1.220 144 F CA -1.854 56.114 58.000 -0.054 0.000 1.241 144 F CB 1.033 39.990 39.000 -0.071 0.000 1.234 144 F HN -0.363 7.603 8.300 -0.556 0.000 0.569 145 D N -0.381 120.146 120.400 0.212 0.000 2.736 145 D HA 0.171 4.874 4.640 0.105 0.000 0.243 145 D C -0.406 175.956 176.300 0.103 0.000 1.304 145 D CA -1.508 52.565 54.000 0.122 0.000 0.934 145 D CB 1.655 42.514 40.800 0.097 0.000 1.382 145 D HN 0.224 8.727 8.370 0.222 0.000 0.571 146 R N 7.646 128.197 120.500 0.085 0.000 2.127 146 R HA -0.319 4.229 4.340 0.060 -0.172 0.238 146 R C 1.583 177.916 176.300 0.054 0.000 1.134 146 R CA 2.682 58.820 56.100 0.063 0.000 0.975 146 R CB 0.039 30.372 30.300 0.055 0.000 0.865 146 R HN 0.394 8.714 8.270 0.083 0.000 0.447 147 S N -2.022 113.717 115.700 0.064 0.000 2.607 147 S HA -0.069 4.432 4.470 0.052 0.000 0.224 147 S C 0.608 175.266 174.600 0.096 0.000 0.969 147 S CA 2.064 60.304 58.200 0.066 0.000 0.927 147 S CB -0.432 62.806 63.200 0.062 0.000 0.772 147 S HN -0.063 8.565 8.310 0.066 -0.278 0.533 148 Q N -0.702 119.167 119.800 0.114 0.000 2.194 148 Q HA 0.312 4.763 4.340 0.184 0.000 0.214 148 Q C -0.896 175.181 176.000 0.129 0.000 0.838 148 Q CA -1.127 54.777 55.803 0.168 0.000 0.972 148 Q CB 1.881 30.760 28.738 0.235 0.000 1.131 148 Q HN -0.328 7.843 8.270 0.102 0.160 0.498 149 S N 1.142 116.878 115.700 0.060 0.000 2.572 149 S HA -0.027 4.531 4.470 -0.025 -0.103 0.279 149 S C -0.528 174.057 174.600 -0.026 0.000 1.341 149 S CA -0.326 57.871 58.200 -0.005 0.000 1.043 149 S CB 0.721 63.903 63.200 -0.030 0.000 0.887 149 S HN -0.644 7.589 8.310 0.053 0.108 0.516 150 F N 3.863 123.665 119.950 -0.247 0.000 2.411 150 F HA 0.146 4.413 4.527 -0.434 0.000 0.355 150 F C -1.222 174.375 175.800 -0.337 0.000 1.117 150 F CA -0.001 57.771 58.000 -0.379 0.000 1.139 150 F CB 1.459 40.186 39.000 -0.454 0.000 1.120 150 F HN -0.470 7.696 8.300 -0.033 0.114 0.493 151 V N 7.112 126.387 119.914 -1.065 0.000 2.448 151 V HA 0.244 4.239 4.120 -0.418 -0.125 0.295 151 V C -1.373 174.077 176.094 -1.074 0.000 1.025 151 V CA -1.165 60.701 62.300 -0.724 0.000 0.859 151 V CB 1.834 33.411 31.823 -0.409 0.000 0.988 151 V HN 0.044 7.503 8.190 -1.218 0.000 0.431 152 G N 6.429 114.873 108.800 -0.593 0.000 2.260 152 G HA2 -0.040 3.739 3.960 -0.303 0.000 0.250 152 G HA3 -0.040 3.675 3.960 -0.608 -0.119 0.250 152 G C -3.023 172.017 174.900 0.234 0.000 1.340 152 G CA 0.058 44.931 45.100 -0.380 0.000 1.056 152 G HN 0.144 8.280 8.290 -0.257 0.000 0.471 153 E N -0.094 120.364 120.200 0.431 0.000 2.222 153 E HA 0.983 5.920 4.350 0.626 -0.212 0.267 153 E C -1.355 175.683 176.600 0.729 0.000 0.884 153 E CA -1.696 55.075 56.400 0.617 0.000 0.764 153 E CB 4.232 34.288 29.700 0.595 0.000 1.169 153 E HN -0.073 8.481 8.360 0.323 0.000 0.413 154 I N 1.834 122.790 120.570 0.643 0.000 2.582 154 I HA 0.787 5.423 4.170 0.447 -0.198 0.292 154 I C -1.563 174.686 176.117 0.219 0.000 1.066 154 I CA -1.731 59.819 61.300 0.416 0.000 1.053 154 I CB 3.885 42.011 38.000 0.209 0.000 1.241 154 I HN 0.448 9.055 8.210 0.663 0.000 0.421 155 G N 1.652 110.425 108.800 -0.046 0.000 2.788 155 G HA2 0.552 3.798 3.960 -1.190 0.000 0.293 155 G HA3 0.552 4.248 3.960 -0.440 0.000 0.293 155 G C -2.107 172.154 174.900 -1.065 0.000 1.392 155 G CA -1.035 43.636 45.100 -0.715 0.000 0.810 155 G HN 0.326 8.682 8.290 0.109 0.000 0.508 156 D N -3.749 115.562 120.400 -1.816 0.000 2.689 156 D HA -0.460 3.592 4.640 -0.979 0.000 0.237 156 D C -1.198 174.761 176.300 -0.569 0.000 1.148 156 D CA 1.398 54.851 54.000 -0.911 0.000 0.656 156 D CB -0.590 40.114 40.800 -0.161 0.000 1.050 156 D HN 0.426 7.196 8.370 -2.666 0.000 0.426 157 L N -1.723 118.939 121.223 -0.934 0.000 2.292 157 L HA 0.448 5.003 4.340 -0.022 -0.229 0.284 157 L C -2.093 174.495 176.870 -0.471 0.000 1.065 157 L CA -0.484 54.178 54.840 -0.297 0.000 0.806 157 L CB 1.660 43.667 42.059 -0.088 0.000 1.175 157 L HN -0.604 6.671 8.230 -1.591 0.000 0.431 158 Y N 2.884 123.176 120.300 -0.013 0.000 2.492 158 Y HA 0.427 5.002 4.550 -0.248 -0.173 0.346 158 Y C -1.674 174.003 175.900 -0.372 0.000 0.997 158 Y CA -1.750 56.157 58.100 -0.322 0.000 1.025 158 Y CB 4.496 42.528 38.460 -0.713 0.000 1.263 158 Y HN 0.461 8.831 8.280 0.151 0.000 0.454 159 M N 1.374 120.798 119.600 -0.293 0.000 2.267 159 M HA 0.770 5.551 4.480 0.158 -0.207 0.289 159 M C -2.367 173.893 176.300 -0.067 0.000 1.043 159 M CA -0.659 54.622 55.300 -0.032 0.000 0.928 159 M CB 4.290 36.943 32.600 0.090 0.000 1.613 159 M HN 0.551 8.649 8.290 -0.320 0.000 0.450 160 W N 3.299 124.722 121.300 0.206 0.000 2.689 160 W HA 0.610 5.510 4.660 0.164 -0.142 0.340 160 W C 0.053 176.686 176.519 0.191 0.000 1.060 160 W CA -1.589 55.858 57.345 0.171 0.000 1.218 160 W CB 3.686 33.217 29.460 0.118 0.000 1.410 160 W HN 0.893 9.511 8.180 0.731 0.000 0.528 161 D N -3.016 117.613 120.400 0.382 0.000 2.413 161 D HA -0.037 4.902 4.640 0.335 -0.098 0.237 161 D C -1.248 175.188 176.300 0.227 0.000 1.171 161 D CA 0.005 54.182 54.000 0.296 0.000 0.839 161 D CB -0.728 40.206 40.800 0.223 0.000 0.950 161 D HN -0.080 8.757 8.370 0.349 -0.257 0.499 162 S N -5.523 110.308 115.700 0.219 0.000 2.661 162 S HA 0.163 4.665 4.470 0.053 0.000 0.285 162 S C -1.408 173.195 174.600 0.005 0.000 1.138 162 S CA -2.029 56.219 58.200 0.079 0.000 0.855 162 S CB 3.294 66.517 63.200 0.038 0.000 1.136 162 S HN -0.912 7.484 8.310 0.298 0.093 0.484 163 V N 2.894 122.757 119.914 -0.085 0.000 2.389 163 V HA 0.251 4.280 4.120 -0.151 0.000 0.264 163 V C 0.159 176.135 176.094 -0.196 0.000 1.049 163 V CA -0.537 61.675 62.300 -0.147 0.000 0.932 163 V CB 0.582 32.309 31.823 -0.159 0.000 1.011 163 V HN 0.268 8.406 8.190 -0.086 0.000 0.475 164 L N 9.170 130.222 121.223 -0.286 0.000 2.426 164 L HA 0.245 4.359 4.340 -0.377 0.000 0.271 164 L C -1.225 175.454 176.870 -0.319 0.000 1.169 164 L CA -1.744 52.861 54.840 -0.392 0.000 0.836 164 L CB -0.413 41.275 42.059 -0.618 0.000 1.112 164 L HN -0.106 7.951 8.230 -0.288 0.000 0.465 165 P HA 0.303 4.618 4.420 -0.175 0.000 0.274 165 P C -1.412 175.685 177.300 -0.338 0.000 1.246 165 P CA -2.253 60.708 63.100 -0.231 0.000 0.795 165 P CB -0.461 31.137 31.700 -0.170 0.000 1.006 166 P HA -0.325 3.555 4.420 -0.900 0.000 0.216 166 P C 1.271 178.344 177.300 -0.378 0.000 1.154 166 P CA 3.015 65.839 63.100 -0.460 0.000 0.865 166 P CB -0.179 31.459 31.700 -0.104 0.000 0.789 167 E N -4.041 116.020 120.200 -0.232 0.000 2.110 167 E HA -0.308 3.949 4.350 -0.154 0.000 0.193 167 E C 2.296 178.762 176.600 -0.223 0.000 0.988 167 E CA 3.372 59.663 56.400 -0.182 0.000 0.804 167 E CB -1.294 28.332 29.700 -0.124 0.000 0.745 167 E HN 0.732 8.967 8.360 -0.192 0.009 0.458 168 N N -0.176 118.351 118.700 -0.288 0.000 2.300 168 N HA -0.151 4.439 4.740 -0.251 0.000 0.179 168 N C 2.209 177.495 175.510 -0.374 0.000 1.016 168 N CA 2.551 55.409 53.050 -0.321 0.000 0.876 168 N CB 0.302 38.550 38.487 -0.399 0.000 0.979 168 N HN -0.633 7.554 8.380 -0.305 0.010 0.432 169 I N 1.605 121.890 120.570 -0.475 0.000 2.179 169 I HA -0.480 3.458 4.170 -0.388 0.000 0.242 169 I C 1.565 177.520 176.117 -0.269 0.000 1.088 169 I CA 4.551 65.565 61.300 -0.477 0.000 1.357 169 I CB -0.069 37.372 38.000 -0.933 0.000 1.051 169 I HN -0.511 7.376 8.210 -0.538 0.000 0.409 170 L N -1.286 119.783 121.223 -0.257 0.000 2.083 170 L HA -0.477 3.874 4.340 0.020 0.000 0.209 170 L C 2.385 179.217 176.870 -0.063 0.000 1.083 170 L CA 3.457 58.252 54.840 -0.075 0.000 0.752 170 L CB -0.779 41.248 42.059 -0.053 0.000 0.899 170 L HN -0.031 8.002 8.230 -0.329 0.000 0.433 171 S N -0.417 115.212 115.700 -0.117 0.000 2.359 171 S HA -0.326 4.085 4.470 -0.098 0.000 0.224 171 S C 1.963 176.499 174.600 -0.106 0.000 1.035 171 S CA 3.439 61.575 58.200 -0.108 0.000 1.018 171 S CB -0.748 62.384 63.200 -0.114 0.000 0.876 171 S HN -0.307 7.913 8.310 -0.151 0.000 0.448 172 A N 1.079 123.844 122.820 -0.091 0.000 1.877 172 A HA -0.210 4.082 4.320 -0.047 0.000 0.216 172 A C 2.433 179.917 177.584 -0.167 0.000 1.186 172 A CA 2.826 54.843 52.037 -0.032 0.000 0.620 172 A CB -0.823 18.264 19.000 0.145 0.000 0.822 172 A HN -0.574 7.511 8.150 -0.110 0.000 0.443 173 Y N 0.435 120.459 120.300 -0.459 0.000 2.165 173 Y HA -0.378 3.192 4.550 -1.634 0.000 0.286 173 Y C 2.164 177.830 175.900 -0.390 0.000 1.155 173 Y CA 2.149 59.776 58.100 -0.789 0.000 1.164 173 Y CB -0.200 37.995 38.460 -0.441 0.000 0.978 173 Y HN -0.259 7.974 8.280 -0.077 0.000 0.513 174 Q N -1.679 117.902 119.800 -0.365 0.000 2.472 174 Q HA -0.138 3.885 4.340 -0.529 0.000 0.208 174 Q C 0.381 176.232 176.000 -0.248 0.000 0.958 174 Q CA 1.181 56.764 55.803 -0.366 0.000 0.932 174 Q CB 0.457 29.067 28.738 -0.213 0.000 1.007 174 Q HN -0.129 8.003 8.270 -0.209 0.011 0.508 175 G N -1.141 107.542 108.800 -0.194 0.000 2.144 175 G HA2 -0.276 3.632 3.960 -0.086 0.000 0.218 175 G HA3 -0.276 3.614 3.960 -0.117 0.000 0.218 175 G C -0.232 174.624 174.900 -0.072 0.000 0.988 175 G CA -0.057 44.975 45.100 -0.114 0.000 0.659 175 G HN -0.494 7.513 8.290 -0.199 0.164 0.522 176 T N -1.281 113.224 114.554 -0.082 0.000 3.514 176 T HA 0.415 4.739 4.350 -0.044 0.000 0.259 176 T C -2.457 172.198 174.700 -0.076 0.000 1.466 176 T CA -3.743 58.320 62.100 -0.062 0.000 1.562 176 T CB 0.990 69.825 68.868 -0.056 0.000 0.924 176 T HN -0.208 7.972 8.240 -0.100 0.000 0.678 177 P HA -0.013 4.362 4.420 -0.075 0.000 0.269 177 P C -0.033 177.235 177.300 -0.053 0.000 1.209 177 P CA -0.426 62.591 63.100 -0.139 0.000 0.776 177 P CB 0.809 32.197 31.700 -0.520 0.000 0.876 178 L N 2.131 123.403 121.223 0.081 0.000 2.467 178 L HA 0.129 4.523 4.340 0.090 0.000 0.270 178 L C -0.752 176.283 176.870 0.275 0.000 1.205 178 L CA -1.031 53.910 54.840 0.169 0.000 0.828 178 L CB -1.830 40.325 42.059 0.161 0.000 1.101 178 L HN 0.207 8.483 8.230 0.077 0.000 0.479 179 P HA -0.057 4.574 4.420 0.147 -0.122 0.267 179 P C -1.479 175.962 177.300 0.235 0.000 1.200 179 P CA 0.114 63.325 63.100 0.184 0.000 0.772 179 P CB 0.463 32.248 31.700 0.141 0.000 0.855 180 A N 3.137 125.956 122.820 -0.002 0.000 2.343 180 A HA 0.325 4.369 4.320 -0.461 0.000 0.308 180 A C -1.726 175.787 177.584 -0.119 0.000 1.092 180 A CA -1.400 50.400 52.037 -0.395 0.000 0.751 180 A CB 2.981 21.397 19.000 -0.973 0.000 1.203 180 A HN -0.227 8.232 8.150 0.040 -0.285 0.452 181 N N 1.443 120.136 118.700 -0.012 0.000 2.336 181 N HA -0.022 4.754 4.740 0.060 0.000 0.189 181 N C -0.010 175.546 175.510 0.076 0.000 1.113 181 N CA 0.847 53.938 53.050 0.068 0.000 0.858 181 N CB 0.017 38.577 38.487 0.122 0.000 0.970 181 N HN 0.115 8.512 8.380 0.028 0.000 0.471 182 I N -2.263 118.344 120.570 0.063 0.000 2.899 182 I HA 0.001 4.238 4.170 0.113 0.000 0.257 182 I C -1.292 174.877 176.117 0.086 0.000 1.115 182 I CA 1.921 63.282 61.300 0.102 0.000 1.451 182 I CB 1.931 40.026 38.000 0.158 0.000 1.251 182 I HN -0.411 7.812 8.210 0.020 0.000 0.456 183 L N -4.497 116.751 121.223 0.042 0.000 2.431 183 L HA 0.241 4.626 4.340 0.074 0.000 0.266 183 L C -2.673 174.180 176.870 -0.028 0.000 0.978 183 L CA -0.817 54.055 54.840 0.053 0.000 0.822 183 L CB 3.998 46.133 42.059 0.128 0.000 1.310 183 L HN -0.707 7.518 8.230 -0.008 0.000 0.409 184 D N 1.333 121.733 120.400 -0.001 0.000 2.736 184 D HA 0.227 4.841 4.640 -0.043 0.000 0.243 184 D C -0.025 176.252 176.300 -0.039 0.000 1.304 184 D CA -0.550 53.449 54.000 -0.003 0.000 0.934 184 D CB 1.997 42.857 40.800 0.100 0.000 1.382 184 D HN 0.139 8.528 8.370 0.032 0.000 0.571 185 W N 6.645 127.587 121.300 -0.597 0.000 2.387 185 W HA -0.407 4.058 4.660 -0.326 0.000 0.272 185 W C 0.013 176.443 176.519 -0.149 0.000 1.224 185 W CA 3.044 60.129 57.345 -0.434 0.000 1.210 185 W CB 0.899 29.942 29.460 -0.694 0.000 1.125 185 W HN 0.194 7.877 8.180 -0.829 0.000 0.572 186 Q N -5.797 114.061 119.800 0.096 0.000 2.360 186 Q HA 0.067 4.577 4.340 0.001 -0.169 0.202 186 Q C -0.758 175.257 176.000 0.024 0.000 0.915 186 Q CA 0.223 56.069 55.803 0.072 0.000 0.943 186 Q CB 0.536 29.385 28.738 0.185 0.000 1.064 186 Q HN -0.523 8.139 8.270 0.194 -0.275 0.511 187 A N -0.968 121.860 122.820 0.014 0.000 3.464 187 A HA 0.196 4.606 4.320 0.028 -0.073 0.243 187 A C -2.158 175.447 177.584 0.035 0.000 1.100 187 A CA -0.135 51.922 52.037 0.033 0.000 0.957 187 A CB 1.259 20.296 19.000 0.062 0.000 1.340 187 A HN -0.192 7.793 8.150 0.008 0.170 0.645 188 L N 0.380 121.605 121.223 0.004 0.000 2.309 188 L HA 0.244 4.626 4.340 0.071 0.000 0.282 188 L C -1.593 175.362 176.870 0.141 0.000 1.036 188 L CA -0.995 53.880 54.840 0.058 0.000 0.806 188 L CB 3.031 45.065 42.059 -0.042 0.000 1.220 188 L HN -0.081 8.123 8.230 -0.042 0.000 0.429 189 N N 5.571 124.351 118.700 0.134 0.000 2.446 189 N HA 0.247 4.973 4.740 -0.023 0.000 0.265 189 N C -1.750 173.833 175.510 0.122 0.000 0.975 189 N CA -0.469 52.617 53.050 0.059 0.000 0.928 189 N CB 2.052 40.559 38.487 0.032 0.000 1.160 189 N HN 0.348 8.803 8.380 0.125 0.000 0.495 190 Y N -0.431 119.881 120.300 0.020 0.000 2.615 190 Y HA 0.905 5.637 4.550 0.012 -0.175 0.341 190 Y C -1.501 174.387 175.900 -0.021 0.000 1.089 190 Y CA -2.342 55.770 58.100 0.019 0.000 1.049 190 Y CB 2.992 41.513 38.460 0.101 0.000 1.296 190 Y HN 0.206 8.227 8.280 -0.432 0.000 0.470 191 E N 0.738 120.986 120.200 0.080 0.000 2.244 191 E HA 0.369 4.670 4.350 -0.081 0.000 0.260 191 E C -1.324 175.270 176.600 -0.011 0.000 0.884 191 E CA -1.292 55.096 56.400 -0.019 0.000 0.777 191 E CB 3.322 32.989 29.700 -0.055 0.000 1.197 191 E HN 0.147 8.585 8.360 0.130 0.000 0.416 192 I N 4.182 124.757 120.570 0.009 0.000 2.441 192 I HA -0.109 3.940 4.170 -0.203 0.000 0.287 192 I C -0.021 175.996 176.117 -0.168 0.000 1.049 192 I CA 0.774 62.009 61.300 -0.107 0.000 1.381 192 I CB 0.694 38.675 38.000 -0.032 0.000 1.409 192 I HN 0.355 8.599 8.210 0.058 0.000 0.523 193 R N 6.979 127.298 120.500 -0.301 0.000 2.476 193 R HA 0.363 4.604 4.340 -0.164 0.000 0.305 193 R C -0.647 175.562 176.300 -0.151 0.000 0.965 193 R CA -2.276 53.649 56.100 -0.292 0.000 0.867 193 R CB 1.765 31.695 30.300 -0.616 0.000 1.176 193 R HN 0.516 8.564 8.270 -0.370 0.000 0.447 194 G N 3.804 112.591 108.800 -0.021 0.000 2.512 194 G HA2 -0.385 3.621 3.960 0.076 0.000 0.240 194 G HA3 -0.385 3.632 3.960 0.095 0.000 0.240 194 G C -1.507 173.463 174.900 0.117 0.000 1.246 194 G CA -0.187 44.953 45.100 0.067 0.000 0.919 194 G HN 0.278 8.559 8.290 -0.016 0.000 0.577 195 Y N 6.078 126.371 120.300 -0.010 0.000 2.650 195 Y HA 0.162 4.694 4.550 -0.030 0.000 0.343 195 Y C -1.723 174.140 175.900 -0.062 0.000 1.078 195 Y CA -1.970 56.117 58.100 -0.022 0.000 1.356 195 Y CB -0.676 37.786 38.460 0.003 0.000 1.204 195 Y HN -0.322 8.437 8.280 0.256 -0.325 0.508 196 V N 6.512 126.332 119.914 -0.157 0.000 2.623 196 V HA 0.664 4.652 4.120 -0.537 -0.190 0.304 196 V C -1.501 174.450 176.094 -0.239 0.000 1.054 196 V CA -1.822 60.243 62.300 -0.392 0.000 0.882 196 V CB 3.671 35.173 31.823 -0.535 0.000 1.002 196 V HN -0.646 7.519 8.190 -0.042 0.000 0.424 197 I N 6.304 126.725 120.570 -0.247 0.000 2.509 197 I HA 0.308 4.454 4.170 -0.041 0.000 0.293 197 I C -1.112 174.989 176.117 -0.026 0.000 1.020 197 I CA -2.570 58.671 61.300 -0.098 0.000 1.088 197 I CB 3.450 41.384 38.000 -0.109 0.000 1.267 197 I HN 0.293 8.306 8.210 -0.328 0.000 0.430 198 I N 6.555 127.134 120.570 0.015 0.000 2.342 198 I HA 0.416 4.792 4.170 -0.010 -0.212 0.291 198 I C -0.160 175.949 176.117 -0.013 0.000 1.010 198 I CA -0.177 61.116 61.300 -0.011 0.000 1.308 198 I CB 1.231 39.197 38.000 -0.056 0.000 1.400 198 I HN 0.255 8.478 8.210 0.021 0.000 0.488 199 K N 7.158 127.556 120.400 -0.003 0.000 2.480 199 K HA 0.590 4.914 4.320 0.007 0.000 0.258 199 K C -2.652 173.953 176.600 0.007 0.000 0.990 199 K CA -3.873 52.422 56.287 0.015 0.000 0.857 199 K CB 1.959 34.488 32.500 0.048 0.000 1.384 199 K HN 0.037 8.288 8.250 0.001 0.000 0.446 200 P HA 0.018 4.574 4.420 -0.027 -0.152 0.269 200 P C -1.110 176.174 177.300 -0.028 0.000 1.209 200 P CA 0.011 63.102 63.100 -0.015 0.000 0.776 200 P CB 0.478 32.171 31.700 -0.011 0.000 0.876 201 L N 2.725 123.885 121.223 -0.106 0.000 2.385 201 L HA 0.025 4.161 4.340 -0.340 0.000 0.281 201 L C 0.246 176.955 176.870 -0.268 0.000 1.106 201 L CA 0.082 54.741 54.840 -0.300 0.000 0.856 201 L CB 0.490 42.312 42.059 -0.395 0.000 1.186 201 L HN -0.096 7.967 8.230 -0.097 0.109 0.453 202 V N 1.780 121.577 119.914 -0.196 0.000 3.528 202 V HA 0.228 4.316 4.120 -0.053 0.000 0.294 202 V C 0.220 176.345 176.094 0.051 0.000 1.404 202 V CA 0.437 62.722 62.300 -0.026 0.000 1.065 202 V CB 0.648 32.530 31.823 0.098 0.000 0.904 202 V HN 0.197 8.291 8.190 -0.159 0.000 0.435 203 W N -1.010 120.311 121.300 0.035 0.000 3.127 203 W HA 0.267 4.911 4.660 -0.026 0.000 0.344 203 W C -0.467 176.014 176.519 -0.063 0.000 1.151 203 W CA -0.668 56.661 57.345 -0.027 0.000 1.765 203 W CB -0.382 29.030 29.460 -0.080 0.000 1.085 203 W HN -0.206 7.635 8.180 -0.565 0.000 0.596 204 V N 0.000 119.827 119.914 -0.144 0.000 2.409 204 V HA 0.000 4.139 4.120 0.032 0.000 0.244 204 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 204 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 204 V HN 0.000 7.970 8.190 -0.366 0.000 0.556