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_B 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 -0.025 0.000 0.296 1 H C 0.000 175.302 175.328 -0.043 0.000 0.993 1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 1 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 2 T N 3.700 118.267 114.554 0.023 0.000 2.807 2 T HA 0.202 4.558 4.350 0.010 0.000 0.279 2 T C -2.041 172.616 174.700 -0.072 0.000 0.993 2 T CA -0.505 61.601 62.100 0.009 0.000 0.970 2 T CB 2.071 70.996 68.868 0.094 0.000 0.950 2 T HN -0.496 7.810 8.240 -0.003 -0.068 0.441 3 D N 7.107 127.458 120.400 -0.082 0.000 2.396 3 D HA 0.103 4.678 4.640 -0.138 -0.018 0.225 3 D C -0.420 175.749 176.300 -0.217 0.000 1.121 3 D CA -0.583 53.344 54.000 -0.121 0.000 0.853 3 D CB -0.456 40.316 40.800 -0.047 0.000 1.043 3 D HN 0.386 8.724 8.370 -0.053 0.000 0.500 4 L N 6.325 127.271 121.223 -0.462 0.000 2.685 4 L HA 0.166 4.248 4.340 -0.429 0.000 0.233 4 L C -0.515 176.208 176.870 -0.245 0.000 1.173 4 L CA -1.055 53.407 54.840 -0.630 0.000 0.961 4 L CB -0.606 40.545 42.059 -1.513 0.000 1.217 4 L HN 0.416 8.303 8.230 -0.572 0.000 0.478 5 S N 0.819 116.501 115.700 -0.030 0.000 2.626 5 S HA -0.367 4.280 4.470 0.295 0.000 0.303 5 S C 0.922 175.575 174.600 0.088 0.000 1.256 5 S CA 2.799 61.084 58.200 0.142 0.000 1.069 5 S CB 0.167 63.418 63.200 0.086 0.000 0.807 5 S HN -0.400 8.130 8.310 -0.065 -0.259 0.500 6 G N 3.411 112.279 108.800 0.112 0.000 2.162 6 G HA2 -0.442 3.513 3.960 -0.007 0.000 0.260 6 G HA3 -0.442 3.522 3.960 0.007 0.000 0.260 6 G C -0.974 173.934 174.900 0.012 0.000 0.976 6 G CA 0.519 45.634 45.100 0.026 0.000 0.655 6 G HN 0.688 9.070 8.290 0.155 0.000 0.533 7 K N -0.981 119.470 120.400 0.085 0.000 2.340 7 K HA 0.962 5.418 4.320 -0.004 -0.138 0.244 7 K C -1.396 175.294 176.600 0.150 0.000 0.973 7 K CA -1.593 54.715 56.287 0.034 0.000 0.828 7 K CB 4.386 36.837 32.500 -0.081 0.000 1.226 7 K HN -0.388 7.928 8.250 0.193 0.050 0.437 8 V N -5.400 114.556 119.914 0.070 0.000 3.001 8 V HA 0.659 5.036 4.120 0.267 -0.097 0.314 8 V C -1.653 174.452 176.094 0.017 0.000 1.099 8 V CA -3.027 59.362 62.300 0.149 0.000 0.989 8 V CB 3.228 35.196 31.823 0.241 0.000 1.040 8 V HN 0.592 8.798 8.190 0.026 0.000 0.434 9 F N 0.853 120.944 119.950 0.235 0.000 2.410 9 F HA 0.204 4.754 4.527 -0.148 -0.113 0.348 9 F C -0.152 175.620 175.800 -0.046 0.000 1.106 9 F CA -0.996 56.978 58.000 -0.043 0.000 1.163 9 F CB 0.648 39.570 39.000 -0.130 0.000 1.129 9 F HN -0.054 8.412 8.300 0.278 0.000 0.516 10 V N 2.394 122.294 119.914 -0.022 0.000 2.370 10 V HA 0.262 4.628 4.120 0.150 -0.156 0.283 10 V C -1.044 174.850 176.094 -0.334 0.000 1.023 10 V CA -0.866 61.409 62.300 -0.041 0.000 0.857 10 V CB 1.153 32.957 31.823 -0.031 0.000 0.985 10 V HN 0.741 8.893 8.190 -0.063 0.000 0.443 11 F N 6.767 126.727 119.950 0.017 0.000 2.309 11 F HA 0.618 5.068 4.527 -0.128 0.000 0.366 11 F C -1.689 174.001 175.800 -0.183 0.000 1.104 11 F CA -2.577 55.377 58.000 -0.076 0.000 1.179 11 F CB 0.254 39.287 39.000 0.055 0.000 1.437 11 F HN 0.686 9.201 8.300 0.359 0.000 0.528 12 P HA 0.043 4.381 4.420 -0.138 0.000 0.255 12 P C -1.431 175.834 177.300 -0.057 0.000 1.248 12 P CA 0.288 63.275 63.100 -0.188 0.000 0.807 12 P CB 0.070 31.548 31.700 -0.370 0.000 1.150 13 R N -3.480 117.020 120.500 0.001 0.000 2.663 13 R HA 0.205 4.549 4.340 0.007 0.000 0.267 13 R C -1.944 174.377 176.300 0.035 0.000 1.038 13 R CA -1.984 54.144 56.100 0.047 0.000 0.886 13 R CB 1.640 32.031 30.300 0.153 0.000 1.249 13 R HN -0.758 7.471 8.270 0.003 0.043 0.463 14 E N 3.025 123.229 120.200 0.006 0.000 2.384 14 E HA -0.169 4.172 4.350 -0.015 0.000 0.266 14 E C -0.635 175.990 176.600 0.042 0.000 1.012 14 E CA 0.740 57.142 56.400 0.003 0.000 0.901 14 E CB 0.736 30.428 29.700 -0.014 0.000 0.967 14 E HN 0.258 8.616 8.360 -0.004 0.000 0.435 15 S N 4.668 120.396 115.700 0.047 0.000 2.636 15 S HA 0.164 4.673 4.470 0.066 0.000 0.266 15 S C -1.594 173.048 174.600 0.069 0.000 1.147 15 S CA -0.710 57.532 58.200 0.070 0.000 0.815 15 S CB 1.841 65.103 63.200 0.102 0.000 1.119 15 S HN -0.169 8.160 8.310 0.032 0.000 0.470 16 V N 1.108 121.081 119.914 0.098 0.000 3.444 16 V HA 0.211 4.405 4.120 0.123 0.000 0.308 16 V C -1.107 175.122 176.094 0.226 0.000 1.371 16 V CA -0.653 61.732 62.300 0.141 0.000 1.141 16 V CB -0.213 31.691 31.823 0.135 0.000 1.037 16 V HN 0.391 8.640 8.190 0.099 0.000 0.433 17 T N -4.056 110.610 114.554 0.187 0.000 3.048 17 T HA 0.190 4.789 4.350 0.416 0.000 0.254 17 T C -0.059 174.811 174.700 0.284 0.000 0.942 17 T CA -0.237 62.031 62.100 0.279 0.000 0.931 17 T CB 1.703 70.709 68.868 0.229 0.000 1.220 17 T HN -0.612 7.656 8.240 0.145 0.059 0.503 18 D N 5.018 125.530 120.400 0.187 0.000 2.417 18 D HA 0.154 5.078 4.640 0.172 -0.181 0.250 18 D C -0.597 175.838 176.300 0.226 0.000 1.166 18 D CA 1.633 55.750 54.000 0.195 0.000 0.881 18 D CB -0.085 40.837 40.800 0.203 0.000 1.164 18 D HN -0.411 8.052 8.370 0.155 0.000 0.467 19 H N -1.591 117.510 119.070 0.052 0.000 2.967 19 H HA 0.474 5.228 4.556 0.159 -0.103 0.318 19 H C -2.937 172.404 175.328 0.021 0.000 1.375 19 H CA -1.024 55.038 56.048 0.023 0.000 1.132 19 H CB 2.426 32.035 29.762 -0.255 0.000 1.848 19 H HN 0.442 8.712 8.280 -0.016 0.000 0.524 20 V N -0.537 119.394 119.914 0.029 0.000 2.540 20 V HA 0.488 4.639 4.120 -0.267 -0.191 0.302 20 V C -1.226 174.855 176.094 -0.021 0.000 1.035 20 V CA -2.002 60.189 62.300 -0.181 0.000 0.873 20 V CB 3.106 34.630 31.823 -0.497 0.000 0.992 20 V HN 0.239 8.520 8.190 0.152 0.000 0.428 21 N N 6.345 125.042 118.700 -0.005 0.000 2.455 21 N HA 0.491 5.439 4.740 0.041 -0.184 0.280 21 N C -0.809 174.720 175.510 0.032 0.000 1.055 21 N CA -0.938 52.132 53.050 0.034 0.000 0.961 21 N CB 1.318 39.825 38.487 0.034 0.000 1.121 21 N HN 0.129 8.475 8.380 -0.056 0.000 0.476 22 L N 2.674 123.905 121.223 0.014 0.000 2.307 22 L HA 0.394 4.927 4.340 0.121 -0.121 0.284 22 L C -1.213 175.670 176.870 0.022 0.000 1.023 22 L CA -0.674 54.205 54.840 0.065 0.000 0.810 22 L CB 1.605 43.721 42.059 0.096 0.000 1.231 22 L HN 0.281 8.494 8.230 -0.029 0.000 0.423 23 I N 2.649 123.237 120.570 0.030 0.000 2.355 23 I HA 0.263 4.423 4.170 -0.017 0.000 0.288 23 I C -1.224 174.896 176.117 0.005 0.000 0.999 23 I CA -0.846 60.453 61.300 -0.001 0.000 1.163 23 I CB 1.950 39.942 38.000 -0.013 0.000 1.316 23 I HN 0.107 8.348 8.210 0.051 0.000 0.454 24 T N 6.990 121.551 114.554 0.011 0.000 2.867 24 T HA 0.502 4.859 4.350 0.012 0.000 0.282 24 T C -0.958 173.753 174.700 0.018 0.000 1.000 24 T CA -4.154 57.960 62.100 0.023 0.000 1.042 24 T CB 1.169 70.073 68.868 0.060 0.000 0.973 24 T HN 0.204 8.446 8.240 0.003 0.000 0.465 25 P HA 0.242 4.679 4.420 0.028 0.000 0.257 25 P C -1.157 176.167 177.300 0.040 0.000 1.241 25 P CA -0.118 62.998 63.100 0.028 0.000 0.816 25 P CB 0.625 32.341 31.700 0.026 0.000 1.150 26 L N 0.947 122.199 121.223 0.048 0.000 2.369 26 L HA 0.026 4.401 4.340 0.058 0.000 0.279 26 L C -1.198 175.714 176.870 0.069 0.000 1.108 26 L CA 0.036 54.914 54.840 0.062 0.000 0.852 26 L CB 0.445 42.549 42.059 0.075 0.000 1.169 26 L HN -0.750 7.468 8.230 0.047 0.039 0.452 27 E N 7.318 127.557 120.200 0.065 0.000 2.186 27 E HA 0.255 4.649 4.350 0.073 0.000 0.255 27 E C -1.360 175.286 176.600 0.076 0.000 0.881 27 E CA -0.390 56.051 56.400 0.068 0.000 0.752 27 E CB 0.636 30.368 29.700 0.053 0.000 1.176 27 E HN 0.271 8.668 8.360 0.061 0.000 0.421 28 K N 2.534 122.992 120.400 0.096 0.000 2.610 28 K HA 0.313 4.690 4.320 0.095 0.000 0.278 28 K C -3.114 173.563 176.600 0.128 0.000 0.964 28 K CA -2.735 53.613 56.287 0.102 0.000 0.859 28 K CB 0.280 32.834 32.500 0.091 0.000 1.434 28 K HN -0.169 8.146 8.250 0.109 0.000 0.410 29 P HA 0.078 4.727 4.420 0.171 -0.126 0.269 29 P C -0.989 176.376 177.300 0.110 0.000 1.215 29 P CA -0.589 62.605 63.100 0.158 0.000 0.780 29 P CB 0.650 32.491 31.700 0.235 0.000 0.898 30 L N 0.865 122.160 121.223 0.120 0.000 2.287 30 L HA 0.308 4.702 4.340 0.090 0.000 0.287 30 L C 0.239 177.148 176.870 0.065 0.000 1.022 30 L CA -0.741 54.173 54.840 0.124 0.000 0.814 30 L CB 0.439 42.629 42.059 0.219 0.000 1.217 30 L HN 0.072 8.391 8.230 0.148 0.000 0.420 31 Q N 1.117 120.837 119.800 -0.134 0.000 2.349 31 Q HA 0.003 4.155 4.340 -0.313 0.000 0.209 31 Q C -0.805 175.119 176.000 -0.126 0.000 0.920 31 Q CA 2.326 57.952 55.803 -0.296 0.000 0.901 31 Q CB 1.833 30.230 28.738 -0.568 0.000 1.021 31 Q HN 0.514 8.701 8.270 -0.138 0.000 0.519 32 N N -3.170 115.532 118.700 0.003 0.000 2.225 32 N HA 0.964 5.829 4.740 -0.121 -0.197 0.298 32 N C -1.512 174.133 175.510 0.225 0.000 1.076 32 N CA -0.819 52.225 53.050 -0.009 0.000 0.792 32 N CB 3.986 42.428 38.487 -0.075 0.000 1.498 32 N HN -0.671 7.731 8.380 0.037 0.000 0.474 33 F N -2.125 117.903 119.950 0.130 0.000 2.713 33 F HA 0.734 5.522 4.527 0.154 -0.169 0.311 33 F C -2.366 173.518 175.800 0.140 0.000 1.141 33 F CA -1.611 56.480 58.000 0.151 0.000 0.939 33 F CB 3.248 42.340 39.000 0.154 0.000 1.325 33 F HN 0.352 8.517 8.300 -0.225 0.000 0.453 34 T N 1.433 116.215 114.554 0.381 0.000 2.916 34 T HA 0.558 5.151 4.350 0.101 -0.182 0.298 34 T C -2.321 172.728 174.700 0.583 0.000 1.031 34 T CA -0.522 61.760 62.100 0.303 0.000 0.993 34 T CB 3.061 71.998 68.868 0.115 0.000 1.045 34 T HN 0.230 8.794 8.240 0.540 0.000 0.454 35 L N 6.675 128.158 121.223 0.434 0.000 2.381 35 L HA 0.813 5.530 4.340 0.336 -0.176 0.274 35 L C -2.795 174.251 176.870 0.293 0.000 0.988 35 L CA -1.415 53.618 54.840 0.321 0.000 0.824 35 L CB 3.876 45.979 42.059 0.073 0.000 1.263 35 L HN 0.519 8.944 8.230 0.326 0.000 0.410 36 c N 5.395 124.216 118.600 0.368 0.000 2.563 36 c HA 1.098 5.855 4.570 -0.070 -0.229 0.314 36 c C -1.370 172.870 174.090 0.250 0.000 1.199 36 c CA -1.635 54.810 56.329 0.194 0.000 1.564 36 c CB 2.375 45.129 42.510 0.406 0.000 2.173 36 c HN 0.519 8.998 8.230 0.414 0.000 0.485 37 F N -2.710 117.180 119.950 -0.099 0.000 2.807 37 F HA 0.841 5.588 4.527 -0.040 -0.244 0.316 37 F C -2.684 173.078 175.800 -0.062 0.000 1.162 37 F CA -1.599 56.358 58.000 -0.072 0.000 0.910 37 F CB 2.206 41.167 39.000 -0.064 0.000 1.314 37 F HN 0.676 8.532 8.300 -0.740 0.000 0.454 38 R N -1.776 118.867 120.500 0.237 0.000 2.532 38 R HA 0.902 5.583 4.340 0.272 -0.177 0.295 38 R C -1.238 175.409 176.300 0.578 0.000 0.968 38 R CA -1.632 54.691 56.100 0.372 0.000 0.916 38 R CB 3.535 34.089 30.300 0.422 0.000 1.124 38 R HN 0.311 8.716 8.270 0.226 0.000 0.463 39 A N 2.086 125.229 122.820 0.537 0.000 2.515 39 A HA 0.900 5.767 4.320 0.560 -0.211 0.298 39 A C -2.701 175.016 177.584 0.221 0.000 1.059 39 A CA -1.595 50.734 52.037 0.488 0.000 0.698 39 A CB 4.560 23.861 19.000 0.503 0.000 1.289 39 A HN 0.576 8.990 8.150 0.440 0.000 0.404 40 Y N 1.962 122.214 120.300 -0.081 0.000 2.315 40 Y HA 0.376 4.733 4.550 -0.322 0.000 0.324 40 Y C -2.357 173.438 175.900 -0.176 0.000 1.062 40 Y CA -1.445 56.404 58.100 -0.420 0.000 1.159 40 Y CB 3.192 40.849 38.460 -1.338 0.000 1.145 40 Y HN 0.233 8.728 8.280 0.358 0.000 0.442 41 S N 4.948 120.603 115.700 -0.074 0.000 2.546 41 S HA 0.233 4.416 4.470 -0.478 0.000 0.274 41 S C -1.172 173.299 174.600 -0.216 0.000 1.121 41 S CA -1.981 56.036 58.200 -0.306 0.000 0.887 41 S CB 2.438 65.410 63.200 -0.380 0.000 1.094 41 S HN 0.065 8.438 8.310 0.104 0.000 0.474 42 D N 3.835 124.069 120.400 -0.278 0.000 2.501 42 D HA 0.158 4.762 4.640 -0.059 0.000 0.226 42 D C -0.332 176.036 176.300 0.113 0.000 1.198 42 D CA -1.054 52.872 54.000 -0.123 0.000 0.830 42 D CB -0.537 40.087 40.800 -0.293 0.000 1.014 42 D HN 0.194 8.350 8.370 -0.358 0.000 0.496 43 L N 0.756 121.988 121.223 0.014 0.000 2.426 43 L HA -0.081 4.275 4.340 0.026 0.000 0.271 43 L C 0.030 177.014 176.870 0.189 0.000 1.169 43 L CA 0.850 55.717 54.840 0.046 0.000 0.836 43 L CB 0.395 42.381 42.059 -0.121 0.000 1.112 43 L HN -0.763 7.333 8.230 -0.137 0.052 0.465 44 S N -0.019 115.716 115.700 0.059 0.000 2.497 44 S HA 0.025 4.336 4.470 -0.265 0.000 0.221 44 S C 0.305 174.864 174.600 -0.069 0.000 1.037 44 S CA 0.756 58.882 58.200 -0.123 0.000 0.920 44 S CB 0.597 63.687 63.200 -0.184 0.000 0.800 44 S HN 0.323 8.664 8.310 0.052 0.000 0.505 45 R N 0.290 120.794 120.500 0.006 0.000 2.726 45 R HA -0.112 4.214 4.340 -0.023 0.000 0.272 45 R C -0.583 175.735 176.300 0.029 0.000 1.097 45 R CA -0.107 56.000 56.100 0.011 0.000 1.198 45 R CB 0.333 30.651 30.300 0.030 0.000 1.114 45 R HN -0.523 7.762 8.270 0.025 0.000 0.550 46 A N -0.560 122.240 122.820 -0.032 0.000 2.425 46 A HA 0.452 4.714 4.320 -0.366 -0.161 0.242 46 A C -0.876 176.639 177.584 -0.116 0.000 1.077 46 A CA -0.257 51.665 52.037 -0.192 0.000 0.781 46 A CB 1.101 20.056 19.000 -0.075 0.000 1.020 46 A HN 0.056 8.201 8.150 -0.009 0.000 0.494 47 Y N -5.148 114.861 120.300 -0.485 0.000 2.592 47 Y HA 0.235 4.786 4.550 -0.208 -0.126 0.334 47 Y C -2.444 173.152 175.900 -0.505 0.000 1.136 47 Y CA -1.849 56.050 58.100 -0.335 0.000 1.042 47 Y CB 1.570 39.981 38.460 -0.081 0.000 1.325 47 Y HN -0.100 7.556 8.280 -1.040 0.000 0.457 48 S N -0.113 115.635 115.700 0.079 0.000 2.523 48 S HA 0.152 4.732 4.470 0.182 0.000 0.275 48 S C -0.091 174.623 174.600 0.190 0.000 1.281 48 S CA -1.193 57.114 58.200 0.177 0.000 1.050 48 S CB 0.891 64.227 63.200 0.226 0.000 0.937 48 S HN -0.130 8.293 8.310 0.189 0.000 0.492 49 L N 5.112 126.440 121.223 0.174 0.000 2.221 49 L HA 0.182 4.450 4.340 -0.119 0.000 0.202 49 L C -0.466 176.367 176.870 -0.060 0.000 1.074 49 L CA 1.159 56.029 54.840 0.049 0.000 0.795 49 L CB 1.452 43.694 42.059 0.306 0.000 0.960 49 L HN 0.278 8.639 8.230 0.219 0.000 0.458 50 F N -2.119 117.785 119.950 -0.077 0.000 2.689 50 F HA 0.265 4.691 4.527 -0.169 0.000 0.332 50 F C -2.833 172.982 175.800 0.026 0.000 1.209 50 F CA -0.927 57.012 58.000 -0.102 0.000 1.028 50 F CB 3.657 42.582 39.000 -0.124 0.000 1.291 50 F HN -0.759 7.704 8.300 0.271 0.000 0.500 51 S N 8.388 123.914 115.700 -0.290 0.000 2.530 51 S HA 0.337 4.816 4.470 0.015 0.000 0.322 51 S C -2.306 172.175 174.600 -0.199 0.000 1.085 51 S CA -1.412 56.711 58.200 -0.127 0.000 1.096 51 S CB 1.479 64.632 63.200 -0.079 0.000 0.988 51 S HN 0.235 8.253 8.310 -0.486 0.000 0.466 52 Y N 8.898 129.095 120.300 -0.171 0.000 2.363 52 Y HA 0.632 5.269 4.550 -0.174 -0.192 0.325 52 Y C -2.866 173.026 175.900 -0.014 0.000 0.984 52 Y CA -2.004 56.025 58.100 -0.118 0.000 1.248 52 Y CB 3.051 41.494 38.460 -0.029 0.000 1.116 52 Y HN 0.526 8.903 8.280 0.162 0.000 0.470 53 N N 8.324 127.086 118.700 0.104 0.000 2.335 53 N HA 0.615 5.474 4.740 0.199 0.000 0.304 53 N C -1.189 174.426 175.510 0.174 0.000 1.135 53 N CA -1.300 51.842 53.050 0.153 0.000 0.817 53 N CB 4.368 42.926 38.487 0.117 0.000 1.294 53 N HN -0.158 8.210 8.380 -0.020 0.000 0.497 54 T N -4.041 110.620 114.554 0.178 0.000 2.910 54 T HA 0.421 4.878 4.350 0.178 0.000 0.287 54 T C -0.882 173.714 174.700 -0.173 0.000 1.050 54 T CA -2.423 59.717 62.100 0.066 0.000 1.011 54 T CB 2.620 71.513 68.868 0.042 0.000 1.195 54 T HN -0.089 8.247 8.240 0.160 0.000 0.540 55 Q N 2.235 121.642 119.800 -0.655 0.000 2.247 55 Q HA -0.281 3.578 4.340 -0.802 0.000 0.288 55 Q C 0.679 176.534 176.000 -0.242 0.000 1.079 55 Q CA 1.664 57.063 55.803 -0.675 0.000 0.932 55 Q CB -0.332 27.992 28.738 -0.689 0.000 1.133 55 Q HN 0.546 8.393 8.270 -0.704 0.000 0.377 56 G N 4.223 112.942 108.800 -0.134 0.000 2.168 56 G HA2 -0.298 3.640 3.960 -0.036 0.000 0.263 56 G HA3 -0.298 3.627 3.960 -0.058 0.000 0.263 56 G C -0.440 174.452 174.900 -0.014 0.000 0.977 56 G CA 0.461 45.528 45.100 -0.054 0.000 0.659 56 G HN 0.229 8.447 8.290 -0.121 0.000 0.533 57 R N 0.298 120.800 120.500 0.003 0.000 2.422 57 R HA 0.276 4.641 4.340 0.042 0.000 0.307 57 R C -1.996 174.341 176.300 0.062 0.000 1.004 57 R CA -1.823 54.304 56.100 0.044 0.000 0.882 57 R CB 1.149 31.492 30.300 0.073 0.000 1.164 57 R HN -0.400 7.815 8.270 -0.009 0.049 0.489 58 D N 1.819 122.244 120.400 0.042 0.000 2.313 58 D HA -0.070 4.590 4.640 0.034 0.000 0.247 58 D C -0.333 175.980 176.300 0.021 0.000 1.094 58 D CA -0.030 53.984 54.000 0.024 0.000 0.925 58 D CB 1.831 42.627 40.800 -0.007 0.000 1.188 58 D HN 0.346 8.736 8.370 0.032 0.000 0.430 59 N N -0.599 118.094 118.700 -0.012 0.000 2.727 59 N HA -0.474 4.219 4.740 -0.078 0.000 0.249 59 N C 0.184 175.726 175.510 0.054 0.000 1.048 59 N CA 1.329 54.348 53.050 -0.052 0.000 0.714 59 N CB -1.991 36.376 38.487 -0.200 0.000 0.959 59 N HN 0.254 8.797 8.380 -0.017 -0.173 0.544 60 E N 0.393 120.664 120.200 0.118 0.000 2.106 60 E HA -0.193 4.234 4.350 0.128 0.000 0.192 60 E C -0.907 175.726 176.600 0.056 0.000 0.984 60 E CA 2.102 58.595 56.400 0.155 0.000 0.806 60 E CB 1.147 31.017 29.700 0.284 0.000 0.750 60 E HN -0.340 8.105 8.360 0.142 0.000 0.458 61 L N -2.754 118.496 121.223 0.045 0.000 2.580 61 L HA 0.669 5.213 4.340 -0.049 -0.233 0.266 61 L C -3.020 173.925 176.870 0.126 0.000 0.955 61 L CA -0.965 53.831 54.840 -0.073 0.000 0.886 61 L CB 2.996 44.723 42.059 -0.553 0.000 1.263 61 L HN -0.369 7.952 8.230 0.153 0.000 0.406 62 L N 6.658 128.003 121.223 0.203 0.000 2.438 62 L HA 0.841 5.532 4.340 0.274 -0.187 0.270 62 L C -2.550 174.564 176.870 0.406 0.000 0.972 62 L CA -1.211 53.784 54.840 0.258 0.000 0.831 62 L CB 4.638 46.724 42.059 0.044 0.000 1.273 62 L HN 0.177 8.542 8.230 0.224 0.000 0.405 63 V N 7.768 127.955 119.914 0.456 0.000 2.347 63 V HA 0.509 5.156 4.120 0.579 -0.180 0.280 63 V C -2.005 174.392 176.094 0.504 0.000 1.021 63 V CA -1.151 61.468 62.300 0.533 0.000 0.847 63 V CB 1.052 33.213 31.823 0.563 0.000 0.990 63 V HN 0.574 9.039 8.190 0.458 0.000 0.444 64 Y N 9.658 130.150 120.300 0.321 0.000 2.406 64 Y HA 0.353 4.981 4.550 0.129 0.000 0.340 64 Y C -2.906 173.005 175.900 0.020 0.000 0.975 64 Y CA -1.629 56.572 58.100 0.167 0.000 1.056 64 Y CB 4.995 43.579 38.460 0.206 0.000 1.210 64 Y HN 0.603 9.231 8.280 0.581 0.000 0.448 65 K N 6.727 126.781 120.400 -0.577 0.000 2.268 65 K HA 0.432 4.532 4.320 -0.575 -0.125 0.276 65 K C 0.133 176.291 176.600 -0.737 0.000 1.080 65 K CA -2.087 53.759 56.287 -0.735 0.000 0.910 65 K CB 0.819 32.644 32.500 -1.125 0.000 1.163 65 K HN 0.389 8.137 8.250 -0.837 0.000 0.465 66 E N 7.667 127.636 120.200 -0.384 0.000 2.072 66 E HA -0.167 4.148 4.350 -0.058 0.000 0.190 66 E C -0.088 176.372 176.600 -0.233 0.000 0.982 66 E CA 2.213 58.506 56.400 -0.179 0.000 0.803 66 E CB 0.748 30.410 29.700 -0.064 0.000 0.755 66 E HN -0.102 8.054 8.360 -0.340 0.000 0.453 67 R N -10.199 110.116 120.500 -0.309 0.000 2.829 67 R HA 0.199 4.384 4.340 -0.259 0.000 0.284 67 R C -2.224 173.891 176.300 -0.307 0.000 1.006 67 R CA -1.411 54.531 56.100 -0.264 0.000 0.844 67 R CB 1.575 31.767 30.300 -0.181 0.000 1.309 67 R HN -0.962 7.081 8.270 -0.378 0.000 0.494 68 V N 1.971 121.718 119.914 -0.278 0.000 2.644 68 V HA -0.520 3.469 4.120 -0.218 0.000 0.305 68 V C 1.168 177.148 176.094 -0.190 0.000 1.053 68 V CA 2.018 64.176 62.300 -0.236 0.000 1.186 68 V CB 0.297 31.955 31.823 -0.275 0.000 0.895 68 V HN 0.341 8.357 8.190 -0.289 0.000 0.490 69 G N 7.346 116.048 108.800 -0.164 0.000 2.162 69 G HA2 -0.451 3.576 3.960 0.004 0.000 0.260 69 G HA3 -0.451 3.506 3.960 -0.059 -0.033 0.260 69 G C -1.476 173.338 174.900 -0.144 0.000 0.976 69 G CA 0.085 45.133 45.100 -0.087 0.000 0.655 69 G HN 0.544 9.048 8.290 -0.158 -0.309 0.533 70 E N -0.526 119.464 120.200 -0.350 0.000 2.260 70 E HA 0.617 5.030 4.350 -0.167 -0.163 0.266 70 E C -1.820 174.462 176.600 -0.530 0.000 0.887 70 E CA -1.480 54.741 56.400 -0.297 0.000 0.777 70 E CB 3.320 32.904 29.700 -0.194 0.000 1.205 70 E HN -0.670 7.366 8.360 -0.477 0.038 0.414 71 Y N 4.250 124.361 120.300 -0.314 0.000 2.393 71 Y HA 0.342 4.718 4.550 -0.290 0.000 0.341 71 Y C -1.047 174.644 175.900 -0.348 0.000 0.988 71 Y CA -1.162 56.664 58.100 -0.457 0.000 1.078 71 Y CB 3.355 41.212 38.460 -1.004 0.000 1.203 71 Y HN 0.453 8.655 8.280 -0.130 0.000 0.453 72 S N 1.121 116.889 115.700 0.114 0.000 2.536 72 S HA 0.840 5.626 4.470 0.233 -0.176 0.298 72 S C -1.983 172.951 174.600 0.558 0.000 1.083 72 S CA -1.428 56.942 58.200 0.283 0.000 0.995 72 S CB 2.872 66.214 63.200 0.237 0.000 1.058 72 S HN 0.605 9.018 8.310 0.172 0.000 0.488 73 L N 3.850 125.363 121.223 0.484 0.000 2.356 73 L HA 0.778 5.593 4.340 0.479 -0.187 0.277 73 L C -2.290 174.685 176.870 0.175 0.000 0.996 73 L CA -1.455 53.619 54.840 0.390 0.000 0.822 73 L CB 3.652 45.850 42.059 0.232 0.000 1.256 73 L HN 0.227 8.685 8.230 0.381 0.000 0.413 74 Y N 5.358 125.723 120.300 0.109 0.000 2.330 74 Y HA 0.789 5.574 4.550 0.016 -0.225 0.336 74 Y C -0.268 175.586 175.900 -0.076 0.000 1.036 74 Y CA -1.648 56.464 58.100 0.019 0.000 1.125 74 Y CB 2.250 40.720 38.460 0.017 0.000 1.194 74 Y HN 0.692 9.300 8.280 0.545 0.000 0.469 75 I N 2.298 122.831 120.570 -0.061 0.000 2.410 75 I HA 0.302 4.500 4.170 -0.222 -0.162 0.286 75 I C 0.313 176.257 176.117 -0.288 0.000 1.009 75 I CA -2.214 58.921 61.300 -0.276 0.000 1.111 75 I CB 1.083 38.662 38.000 -0.702 0.000 1.262 75 I HN 0.181 8.348 8.210 -0.071 0.000 0.443 76 G N 8.400 117.086 108.800 -0.189 0.000 2.366 76 G HA2 -0.477 3.597 3.960 -0.087 0.000 0.299 76 G HA3 -0.477 3.043 3.960 -0.733 0.000 0.299 76 G C 0.102 174.892 174.900 -0.183 0.000 1.020 76 G CA 1.098 46.017 45.100 -0.301 0.000 1.026 76 G HN 0.859 8.994 8.290 -0.064 0.116 0.512 77 R N -7.000 113.533 120.500 0.055 0.000 3.884 77 R HA -0.578 3.916 4.340 0.258 0.000 0.464 77 R C -0.825 175.669 176.300 0.323 0.000 0.963 77 R CA 2.091 58.318 56.100 0.211 0.000 1.408 77 R CB -1.459 28.931 30.300 0.149 0.000 2.054 77 R HN -0.109 8.213 8.270 0.086 0.000 0.522 78 H N -0.295 118.757 119.070 -0.032 0.000 2.482 78 H HA 0.157 4.662 4.556 -0.085 0.000 0.344 78 H C -1.332 173.871 175.328 -0.209 0.000 1.151 78 H CA -1.211 54.777 56.048 -0.100 0.000 1.300 78 H CB 1.845 31.538 29.762 -0.116 0.000 1.494 78 H HN -0.448 7.823 8.280 0.122 0.082 0.542 79 K N -0.885 119.393 120.400 -0.204 0.000 2.482 79 K HA 0.799 5.085 4.320 -0.380 -0.194 0.257 79 K C -1.755 174.733 176.600 -0.188 0.000 0.969 79 K CA -1.890 54.142 56.287 -0.426 0.000 0.842 79 K CB 3.748 35.611 32.500 -1.062 0.000 1.359 79 K HN -0.054 8.099 8.250 -0.162 0.000 0.441 80 V N -4.544 115.305 119.914 -0.107 0.000 3.001 80 V HA 0.531 4.637 4.120 -0.023 0.000 0.314 80 V C -2.341 173.782 176.094 0.049 0.000 1.099 80 V CA -1.866 60.434 62.300 0.001 0.000 0.989 80 V CB 3.435 35.307 31.823 0.082 0.000 1.040 80 V HN 0.604 8.736 8.190 -0.097 0.000 0.434 81 T N 4.052 118.636 114.554 0.051 0.000 2.971 81 T HA 0.640 5.230 4.350 0.068 -0.199 0.304 81 T C -1.208 173.513 174.700 0.035 0.000 1.038 81 T CA -0.718 61.407 62.100 0.042 0.000 1.007 81 T CB 2.098 70.963 68.868 -0.006 0.000 1.055 81 T HN -0.008 8.255 8.240 0.037 0.000 0.451 82 S N 4.390 120.092 115.700 0.004 0.000 2.568 82 S HA 0.434 4.904 4.470 -0.000 0.000 0.293 82 S C -1.672 172.905 174.600 -0.039 0.000 1.089 82 S CA -1.266 56.930 58.200 -0.008 0.000 0.945 82 S CB 2.473 65.695 63.200 0.037 0.000 1.077 82 S HN 0.394 8.677 8.310 -0.046 0.000 0.485 83 K N 1.856 122.241 120.400 -0.026 0.000 2.166 83 K HA 0.940 5.454 4.320 -0.016 -0.203 0.245 83 K C -1.075 175.521 176.600 -0.006 0.000 0.967 83 K CA -1.709 54.567 56.287 -0.018 0.000 0.863 83 K CB 2.496 34.979 32.500 -0.028 0.000 1.107 83 K HN 0.120 8.355 8.250 -0.024 0.000 0.436 84 V N 0.353 120.279 119.914 0.019 0.000 3.048 84 V HA 0.255 4.371 4.120 -0.007 0.000 0.303 84 V C -2.247 173.864 176.094 0.029 0.000 1.214 84 V CA -2.018 60.295 62.300 0.020 0.000 0.984 84 V CB 4.041 35.886 31.823 0.038 0.000 1.054 84 V HN 0.019 8.223 8.190 0.023 0.000 0.430 85 I N 4.947 125.527 120.570 0.017 0.000 2.452 85 I HA 0.013 4.198 4.170 0.025 0.000 0.287 85 I C -0.699 175.447 176.117 0.049 0.000 1.079 85 I CA 0.835 62.151 61.300 0.026 0.000 1.387 85 I CB 0.010 38.019 38.000 0.015 0.000 1.404 85 I HN 0.143 8.356 8.210 0.005 0.000 0.522 86 E N 4.845 125.086 120.200 0.069 0.000 2.383 86 E HA 0.188 4.591 4.350 0.088 0.000 0.275 86 E C -1.550 175.118 176.600 0.112 0.000 0.918 86 E CA -1.286 55.173 56.400 0.099 0.000 0.764 86 E CB 3.552 33.339 29.700 0.144 0.000 1.252 86 E HN 0.168 8.566 8.360 0.063 0.000 0.449 87 K N 1.477 121.947 120.400 0.116 0.000 2.168 87 K HA 0.055 4.450 4.320 0.125 0.000 0.258 87 K C -1.415 175.308 176.600 0.204 0.000 1.010 87 K CA 0.093 56.456 56.287 0.127 0.000 0.929 87 K CB 0.957 33.506 32.500 0.082 0.000 0.998 87 K HN 0.280 8.593 8.250 0.105 0.000 0.479 88 F N 0.995 120.971 119.950 0.045 0.000 2.557 88 F HA 0.401 4.966 4.527 0.064 0.000 0.316 88 F C -2.033 173.793 175.800 0.044 0.000 1.141 88 F CA -3.356 54.673 58.000 0.048 0.000 0.922 88 F CB 2.081 41.098 39.000 0.030 0.000 1.194 88 F HN -0.132 8.300 8.300 0.219 0.000 0.443 89 P HA 0.171 4.132 4.420 -0.765 0.000 0.276 89 P C -2.386 174.847 177.300 -0.112 0.000 1.244 89 P CA -0.425 62.251 63.100 -0.707 0.000 0.801 89 P CB 0.919 32.230 31.700 -0.649 0.000 1.006 90 A N 0.388 123.249 122.820 0.069 0.000 2.577 90 A HA 0.217 4.536 4.320 -0.001 0.000 0.297 90 A C -2.805 174.787 177.584 0.014 0.000 1.060 90 A CA -1.499 50.567 52.037 0.048 0.000 0.697 90 A CB 0.882 19.914 19.000 0.053 0.000 1.281 90 A HN -0.226 7.996 8.150 0.120 0.000 0.402 91 P HA 0.006 4.334 4.420 -0.403 -0.150 0.267 91 P C -1.352 175.979 177.300 0.051 0.000 1.200 91 P CA -0.129 62.783 63.100 -0.314 0.000 0.772 91 P CB 0.504 32.001 31.700 -0.338 0.000 0.855 92 V N -0.561 119.453 119.914 0.166 0.000 2.925 92 V HA 0.345 4.734 4.120 0.201 -0.148 0.311 92 V C -2.196 174.055 176.094 0.262 0.000 1.104 92 V CA -2.622 59.803 62.300 0.210 0.000 0.954 92 V CB 3.567 35.510 31.823 0.201 0.000 1.022 92 V HN 0.104 8.397 8.190 0.172 0.000 0.427 93 H N 7.669 126.817 119.070 0.130 0.000 2.511 93 H HA 0.508 5.247 4.556 0.073 -0.139 0.328 93 H C -1.653 173.617 175.328 -0.097 0.000 1.044 93 H CA -1.790 54.304 56.048 0.077 0.000 1.212 93 H CB 2.257 32.173 29.762 0.258 0.000 1.428 93 H HN 0.158 8.909 8.280 0.273 -0.307 0.483 94 I N 7.649 127.774 120.570 -0.742 0.000 2.406 94 I HA 0.406 4.487 4.170 -0.407 -0.156 0.290 94 I C -1.908 173.818 176.117 -0.652 0.000 0.999 94 I CA -1.152 59.762 61.300 -0.644 0.000 1.124 94 I CB 2.812 40.350 38.000 -0.769 0.000 1.289 94 I HN 0.554 8.190 8.210 -0.955 0.000 0.441 95 c N 7.063 125.523 118.600 -0.233 0.000 2.507 95 c HA 1.007 5.707 4.570 -0.122 -0.203 0.319 95 c C -1.756 172.346 174.090 0.020 0.000 1.208 95 c CA -1.740 54.539 56.329 -0.083 0.000 1.619 95 c CB 2.852 45.350 42.510 -0.019 0.000 2.230 95 c HN 0.540 8.719 8.230 -0.085 0.000 0.492 96 V N 3.957 123.851 119.914 -0.033 0.000 2.733 96 V HA 1.012 5.238 4.120 -0.230 -0.243 0.306 96 V C -2.892 173.118 176.094 -0.140 0.000 1.084 96 V CA -2.529 59.642 62.300 -0.215 0.000 0.905 96 V CB 3.563 35.035 31.823 -0.585 0.000 1.010 96 V HN 0.784 8.985 8.190 0.017 0.000 0.424 97 S N 6.902 122.476 115.700 -0.210 0.000 2.600 97 S HA 0.904 5.229 4.470 -0.499 -0.154 0.300 97 S C -1.997 172.378 174.600 -0.376 0.000 1.087 97 S CA -1.991 56.002 58.200 -0.345 0.000 0.965 97 S CB 3.026 66.101 63.200 -0.207 0.000 1.089 97 S HN 0.296 8.502 8.310 -0.173 0.000 0.496 98 W N 1.632 122.414 121.300 -0.864 0.000 3.138 98 W HA 0.580 5.251 4.660 -0.359 -0.226 0.331 98 W C -2.655 173.635 176.519 -0.382 0.000 1.166 98 W CA -0.499 56.507 57.345 -0.565 0.000 1.212 98 W CB 4.553 33.701 29.460 -0.520 0.000 1.399 98 W HN 0.436 8.099 8.180 -0.862 0.000 0.514 99 E N 7.778 127.342 120.200 -1.060 0.000 2.220 99 E HA 0.497 4.572 4.350 -0.717 -0.156 0.256 99 E C -0.623 175.194 176.600 -1.304 0.000 0.881 99 E CA -1.996 53.864 56.400 -0.899 0.000 0.766 99 E CB 2.818 32.227 29.700 -0.485 0.000 1.187 99 E HN -0.106 7.542 8.360 -1.187 0.000 0.419 100 S N 8.556 123.456 115.700 -1.333 0.000 2.370 100 S HA -0.356 3.380 4.470 -1.224 0.000 0.226 100 S C 1.754 176.132 174.600 -0.372 0.000 1.033 100 S CA 3.788 61.438 58.200 -0.918 0.000 1.011 100 S CB -0.077 62.892 63.200 -0.385 0.000 0.852 100 S HN 0.618 8.264 8.310 -1.106 0.000 0.457 101 S N 0.100 115.623 115.700 -0.294 0.000 2.383 101 S HA -0.259 4.171 4.470 -0.068 0.000 0.229 101 S C 1.190 175.720 174.600 -0.117 0.000 1.030 101 S CA 2.838 60.955 58.200 -0.138 0.000 1.002 101 S CB -0.098 63.031 63.200 -0.119 0.000 0.829 101 S HN 0.457 8.562 8.310 -0.340 0.000 0.467 102 S N -0.576 115.014 115.700 -0.184 0.000 2.502 102 S HA 0.164 4.590 4.470 -0.073 0.000 0.215 102 S C 1.153 175.696 174.600 -0.096 0.000 1.009 102 S CA -0.127 58.000 58.200 -0.122 0.000 0.908 102 S CB 1.540 64.664 63.200 -0.127 0.000 0.801 102 S HN -0.736 7.407 8.310 -0.266 0.007 0.505 103 G N 2.421 111.110 108.800 -0.186 0.000 2.184 103 G HA2 -0.342 3.698 3.960 0.015 0.000 0.264 103 G HA3 -0.342 3.690 3.960 0.120 0.000 0.264 103 G C -0.595 174.309 174.900 0.008 0.000 0.975 103 G CA 0.585 45.674 45.100 -0.018 0.000 0.642 103 G HN -0.045 7.940 8.290 -0.333 0.105 0.536 104 I N 2.515 122.994 120.570 -0.152 0.000 2.471 104 I HA 0.073 4.438 4.170 0.032 -0.176 0.286 104 I C -1.113 175.003 176.117 -0.002 0.000 1.079 104 I CA -1.435 59.838 61.300 -0.046 0.000 1.398 104 I CB -1.129 36.825 38.000 -0.077 0.000 1.403 104 I HN -0.690 7.332 8.210 -0.234 0.047 0.530 105 A N 8.120 131.018 122.820 0.130 0.000 2.276 105 A HA 0.732 5.332 4.320 0.093 -0.224 0.316 105 A C -1.508 176.083 177.584 0.012 0.000 1.229 105 A CA -2.323 49.778 52.037 0.106 0.000 0.851 105 A CB 2.666 21.758 19.000 0.153 0.000 1.165 105 A HN 0.709 8.941 8.150 0.137 0.000 0.513 106 E N 3.724 123.897 120.200 -0.044 0.000 2.145 106 E HA 0.420 4.762 4.350 -0.013 0.000 0.262 106 E C -1.618 174.970 176.600 -0.020 0.000 0.883 106 E CA -1.766 54.634 56.400 0.000 0.000 0.748 106 E CB 2.887 32.680 29.700 0.154 0.000 1.140 106 E HN -0.037 8.276 8.360 -0.079 0.000 0.417 107 F N 4.217 124.154 119.950 -0.021 0.000 2.385 107 F HA 0.428 5.177 4.527 0.061 -0.186 0.336 107 F C -0.383 175.322 175.800 -0.160 0.000 1.100 107 F CA -0.371 57.611 58.000 -0.029 0.000 1.116 107 F CB 2.536 41.477 39.000 -0.097 0.000 1.166 107 F HN 0.435 8.834 8.300 0.164 0.000 0.511 108 W N 1.831 123.150 121.300 0.031 0.000 2.683 108 W HA 0.471 5.282 4.660 -0.061 -0.188 0.329 108 W C -1.390 175.044 176.519 -0.143 0.000 1.037 108 W CA -1.358 55.948 57.345 -0.065 0.000 1.232 108 W CB 2.655 32.071 29.460 -0.074 0.000 1.390 108 W HN 0.748 9.166 8.180 0.397 0.000 0.465 109 I N 3.347 123.906 120.570 -0.018 0.000 2.389 109 I HA 0.612 4.857 4.170 -0.162 -0.173 0.288 109 I C -0.226 175.814 176.117 -0.128 0.000 0.999 109 I CA -2.990 58.230 61.300 -0.133 0.000 1.129 109 I CB 0.408 38.282 38.000 -0.210 0.000 1.288 109 I HN 0.676 8.861 8.210 -0.042 0.000 0.444 110 N N 7.606 126.201 118.700 -0.175 0.000 2.716 110 N HA -0.363 3.950 4.740 -0.712 0.000 0.250 110 N C 0.105 175.053 175.510 -0.937 0.000 1.033 110 N CA 1.429 54.157 53.050 -0.537 0.000 0.727 110 N CB -1.627 36.751 38.487 -0.182 0.000 0.950 110 N HN 1.042 9.370 8.380 -0.087 0.000 0.541 111 G N -6.863 101.568 108.800 -0.615 0.000 2.184 111 G HA2 -0.401 3.520 3.960 -0.064 0.000 0.264 111 G HA3 -0.401 3.294 3.960 -0.442 0.000 0.264 111 G C -0.543 174.445 174.900 0.148 0.000 0.975 111 G CA 0.127 45.075 45.100 -0.253 0.000 0.642 111 G HN 0.437 8.512 8.290 -0.333 0.015 0.536 112 T N -0.588 114.000 114.554 0.056 0.000 2.794 112 T HA 0.421 4.792 4.350 0.034 0.000 0.280 112 T C -2.566 171.998 174.700 -0.227 0.000 0.987 112 T CA -3.523 58.568 62.100 -0.016 0.000 0.993 112 T CB 1.154 69.979 68.868 -0.072 0.000 0.939 112 T HN -0.407 7.642 8.240 -0.040 0.168 0.449 113 P HA 0.170 3.809 4.420 -1.526 -0.134 0.280 113 P C -0.840 176.131 177.300 -0.548 0.000 1.244 113 P CA -0.595 61.823 63.100 -1.137 0.000 0.784 113 P CB 0.851 31.661 31.700 -1.484 0.000 0.913 114 L N 3.803 124.771 121.223 -0.425 0.000 2.479 114 L HA 0.268 4.497 4.340 -0.185 0.000 0.249 114 L C 0.199 176.957 176.870 -0.187 0.000 1.178 114 L CA -0.618 54.094 54.840 -0.213 0.000 0.811 114 L CB 0.875 42.876 42.059 -0.096 0.000 1.187 114 L HN -0.079 7.873 8.230 -0.464 0.000 0.480 115 V N 0.339 120.192 119.914 -0.103 0.000 2.599 115 V HA -0.175 3.887 4.120 -0.097 0.000 0.300 115 V C 0.090 176.161 176.094 -0.039 0.000 1.034 115 V CA 0.876 63.131 62.300 -0.074 0.000 1.115 115 V CB 0.225 32.022 31.823 -0.044 0.000 0.934 115 V HN 0.392 8.532 8.190 -0.082 0.000 0.485 116 K N 6.619 126.990 120.400 -0.048 0.000 2.355 116 K HA 0.052 4.518 4.320 -0.001 -0.146 0.270 116 K C -0.453 176.160 176.600 0.021 0.000 1.003 116 K CA 1.006 57.285 56.287 -0.013 0.000 0.957 116 K CB 0.830 33.314 32.500 -0.026 0.000 0.939 116 K HN 0.247 8.457 8.250 -0.067 0.000 0.482 117 K N -0.111 120.322 120.400 0.055 0.000 2.466 117 K HA 0.376 4.725 4.320 0.047 0.000 0.260 117 K C -1.475 175.178 176.600 0.089 0.000 1.011 117 K CA -1.879 54.449 56.287 0.067 0.000 0.871 117 K CB 3.990 36.541 32.500 0.086 0.000 1.404 117 K HN 0.003 8.294 8.250 0.068 0.000 0.450 118 G N -1.238 107.619 108.800 0.095 0.000 2.682 118 G HA2 0.833 5.102 3.960 0.171 0.000 0.300 118 G HA3 0.833 4.855 3.960 0.103 0.000 0.300 118 G C -1.932 173.064 174.900 0.161 0.000 1.391 118 G CA -0.419 44.761 45.100 0.133 0.000 0.990 118 G HN -0.046 8.292 8.290 0.081 0.000 0.501 119 L N -2.191 119.187 121.223 0.258 0.000 2.582 119 L HA 0.500 4.963 4.340 0.205 0.000 0.257 119 L C -0.990 176.101 176.870 0.368 0.000 0.974 119 L CA -0.678 54.311 54.840 0.248 0.000 0.851 119 L CB 3.579 45.734 42.059 0.160 0.000 1.424 119 L HN 0.309 8.654 8.230 0.354 0.097 0.412 120 R N -3.216 117.431 120.500 0.245 0.000 3.516 120 R HA -0.498 3.900 4.340 0.097 0.000 0.271 120 R C -0.576 175.999 176.300 0.459 0.000 1.098 120 R CA 0.756 56.993 56.100 0.229 0.000 0.732 120 R CB -2.042 28.262 30.300 0.008 0.000 1.152 120 R HN 0.664 9.066 8.270 0.219 0.000 0.455 121 Q N -0.027 119.957 119.800 0.306 0.000 2.263 121 Q HA -0.269 4.338 4.340 0.181 -0.158 0.289 121 Q C 1.543 177.687 176.000 0.239 0.000 1.061 121 Q CA 1.315 57.247 55.803 0.216 0.000 0.927 121 Q CB 0.162 28.973 28.738 0.121 0.000 1.154 121 Q HN -0.272 8.147 8.270 0.248 0.000 0.378 122 G N 6.126 115.069 108.800 0.238 0.000 2.199 122 G HA2 -0.474 3.637 3.960 0.252 0.000 0.254 122 G HA3 -0.474 3.617 3.960 0.218 0.000 0.254 122 G C -1.261 173.898 174.900 0.432 0.000 0.982 122 G CA -0.177 45.089 45.100 0.276 0.000 0.632 122 G HN 0.495 8.776 8.290 0.174 0.113 0.529 123 Y N 0.969 121.508 120.300 0.398 0.000 2.314 123 Y HA -0.052 4.680 4.550 0.304 0.000 0.334 123 Y C -1.771 174.599 175.900 0.784 0.000 1.266 123 Y CA 0.387 58.753 58.100 0.443 0.000 1.391 123 Y CB 1.417 40.069 38.460 0.319 0.000 1.306 123 Y HN -0.512 8.099 8.280 0.660 0.065 0.558 124 F N 2.125 121.794 119.950 -0.469 0.000 2.449 124 F HA 0.189 4.869 4.527 0.058 -0.119 0.342 124 F C -0.280 175.180 175.800 -0.566 0.000 1.127 124 F CA -3.339 54.502 58.000 -0.264 0.000 0.975 124 F CB 1.859 40.761 39.000 -0.163 0.000 1.146 124 F HN -0.290 7.693 8.300 -0.529 0.000 0.444 125 V N 4.545 124.492 119.914 0.055 0.000 2.540 125 V HA -0.244 4.102 4.120 0.123 -0.152 0.297 125 V C 0.425 176.589 176.094 0.116 0.000 1.024 125 V CA 0.875 63.223 62.300 0.080 0.000 1.105 125 V CB 0.308 32.163 31.823 0.053 0.000 0.938 125 V HN 0.225 8.563 8.190 0.247 0.000 0.482 126 E N 7.457 127.751 120.200 0.157 0.000 2.398 126 E HA -0.151 4.264 4.350 0.108 0.000 0.263 126 E C -0.854 175.886 176.600 0.232 0.000 1.046 126 E CA 0.322 56.818 56.400 0.160 0.000 0.908 126 E CB 1.249 31.032 29.700 0.139 0.000 0.963 126 E HN -0.253 8.525 8.360 0.193 -0.303 0.431 127 A N 0.775 123.687 122.820 0.153 0.000 2.280 127 A HA -0.076 4.352 4.320 0.179 0.000 0.268 127 A C -0.160 177.466 177.584 0.070 0.000 1.111 127 A CA 0.442 52.559 52.037 0.133 0.000 0.814 127 A CB 0.864 19.924 19.000 0.100 0.000 1.093 127 A HN 0.045 8.267 8.150 0.120 0.000 0.498 128 Q N -4.401 115.424 119.800 0.042 0.000 2.459 128 Q HA -0.211 4.146 4.340 0.029 0.000 0.314 128 Q C -2.416 173.600 176.000 0.028 0.000 1.432 128 Q CA -0.445 55.377 55.803 0.031 0.000 0.823 128 Q CB -1.820 26.944 28.738 0.043 0.000 1.124 128 Q HN 0.425 8.728 8.270 0.054 0.000 0.392 129 P HA 0.358 4.830 4.420 -0.192 -0.167 0.278 129 P C -0.456 176.718 177.300 -0.210 0.000 1.258 129 P CA -0.826 62.059 63.100 -0.357 0.000 0.811 129 P CB 1.084 32.007 31.700 -1.294 0.000 1.063 130 K N -1.199 119.051 120.400 -0.250 0.000 2.213 130 K HA 0.314 4.452 4.320 -0.304 0.000 0.270 130 K C -1.000 175.422 176.600 -0.297 0.000 1.002 130 K CA -1.854 54.228 56.287 -0.342 0.000 0.868 130 K CB 1.529 33.724 32.500 -0.508 0.000 1.093 130 K HN -0.045 8.128 8.250 -0.128 0.000 0.454 131 I N 4.554 124.967 120.570 -0.261 0.000 2.389 131 I HA 0.692 4.841 4.170 -0.367 -0.200 0.288 131 I C -1.230 174.736 176.117 -0.251 0.000 0.999 131 I CA -1.067 60.045 61.300 -0.314 0.000 1.129 131 I CB 2.145 39.980 38.000 -0.275 0.000 1.288 131 I HN 0.311 8.391 8.210 -0.217 0.000 0.444 132 V N 6.749 126.482 119.914 -0.301 0.000 2.588 132 V HA 0.746 5.011 4.120 -0.095 -0.202 0.304 132 V C -1.392 174.542 176.094 -0.266 0.000 1.042 132 V CA -1.982 60.208 62.300 -0.184 0.000 0.877 132 V CB 3.598 35.350 31.823 -0.118 0.000 0.996 132 V HN 0.676 8.634 8.190 -0.387 0.000 0.425 133 L N 3.548 124.661 121.223 -0.183 0.000 2.322 133 L HA 0.284 4.433 4.340 -0.319 0.000 0.279 133 L C 0.616 177.274 176.870 -0.353 0.000 1.036 133 L CA -1.345 53.343 54.840 -0.254 0.000 0.807 133 L CB 1.061 43.066 42.059 -0.090 0.000 1.226 133 L HN 0.352 8.519 8.230 -0.105 0.000 0.433 134 G N -0.857 107.562 108.800 -0.636 0.000 2.284 134 G HA2 -0.342 3.028 3.960 -0.983 0.000 0.216 134 G HA3 -0.342 3.253 3.960 -0.608 0.000 0.216 134 G C -1.563 173.127 174.900 -0.349 0.000 1.009 134 G CA 0.429 45.107 45.100 -0.702 0.000 0.625 134 G HN 0.707 8.636 8.290 -0.601 0.000 0.501 135 Q N -1.833 117.736 119.800 -0.385 0.000 2.456 135 Q HA 0.275 4.454 4.340 -0.268 0.000 0.284 135 Q C -2.020 173.846 176.000 -0.223 0.000 1.061 135 Q CA -1.448 54.099 55.803 -0.427 0.000 0.799 135 Q CB 3.940 31.971 28.738 -1.179 0.000 1.445 135 Q HN -0.451 7.521 8.270 -0.385 0.068 0.411 136 E N 1.595 121.774 120.200 -0.036 0.000 2.146 136 E HA 0.062 4.440 4.350 0.047 0.000 0.282 136 E C -0.863 175.840 176.600 0.170 0.000 0.989 136 E CA -1.595 54.848 56.400 0.073 0.000 0.799 136 E CB 0.746 30.527 29.700 0.135 0.000 1.088 136 E HN 0.328 8.684 8.360 -0.007 0.000 0.397 137 Q N 6.460 126.346 119.800 0.145 0.000 2.327 137 Q HA -0.017 4.617 4.340 0.256 -0.141 0.254 137 Q C -0.173 175.853 176.000 0.044 0.000 0.952 137 Q CA 0.845 56.739 55.803 0.151 0.000 0.884 137 Q CB 1.165 29.950 28.738 0.079 0.000 1.224 137 Q HN -0.084 8.235 8.270 0.080 0.000 0.422 138 D N 0.089 120.490 120.400 0.002 0.000 2.469 138 D HA 0.353 5.196 4.640 -0.022 -0.216 0.213 138 D C -0.386 175.896 176.300 -0.030 0.000 1.135 138 D CA 0.043 54.030 54.000 -0.023 0.000 0.834 138 D CB 2.174 42.958 40.800 -0.025 0.000 1.009 138 D HN -0.116 8.240 8.370 -0.023 0.000 0.507 139 S N -1.998 113.672 115.700 -0.049 0.000 2.851 139 S HA 0.089 4.563 4.470 0.007 0.000 0.317 139 S C -1.404 173.216 174.600 0.034 0.000 1.144 139 S CA -1.561 56.627 58.200 -0.020 0.000 0.862 139 S CB 1.572 64.732 63.200 -0.068 0.000 1.259 139 S HN -0.584 7.678 8.310 -0.080 0.000 0.564 140 Y N 2.717 122.967 120.300 -0.085 0.000 2.594 140 Y HA -0.145 4.362 4.550 -0.070 0.000 0.344 140 Y C 0.412 176.256 175.900 -0.094 0.000 1.185 140 Y CA 0.831 58.885 58.100 -0.077 0.000 1.565 140 Y CB -1.522 36.902 38.460 -0.060 0.000 1.415 140 Y HN 0.130 8.509 8.280 0.166 0.000 0.488 141 G N 5.860 114.506 108.800 -0.257 0.000 2.179 141 G HA2 -0.309 3.567 3.960 -0.250 0.000 0.220 141 G HA3 -0.309 3.454 3.960 -0.328 0.000 0.220 141 G C -1.266 173.435 174.900 -0.332 0.000 0.990 141 G CA -0.235 44.695 45.100 -0.285 0.000 0.646 141 G HN 0.278 8.709 8.290 -0.170 -0.243 0.517 142 G N -1.733 106.804 108.800 -0.438 0.000 2.772 142 G HA2 0.126 3.038 3.960 -1.746 0.000 0.284 142 G HA3 0.126 3.646 3.960 -0.733 0.000 0.284 142 G C -1.848 172.597 174.900 -0.758 0.000 1.217 142 G CA -0.217 44.321 45.100 -0.937 0.000 0.831 142 G HN -0.754 7.359 8.290 -0.295 0.000 0.523 143 K N -2.285 117.728 120.400 -0.645 0.000 3.162 143 K HA -0.359 3.815 4.320 -0.243 0.000 0.268 143 K C -1.040 175.477 176.600 -0.139 0.000 1.062 143 K CA 0.789 56.898 56.287 -0.296 0.000 0.769 143 K CB -1.439 30.965 32.500 -0.159 0.000 1.274 143 K HN 0.217 8.066 8.250 -0.669 0.000 0.478 144 F N -2.488 117.424 119.950 -0.063 0.000 2.426 144 F HA 0.429 5.139 4.527 -0.059 -0.219 0.309 144 F C 1.323 177.111 175.800 -0.020 0.000 1.246 144 F CA -1.731 56.237 58.000 -0.054 0.000 1.229 144 F CB 0.982 39.939 39.000 -0.071 0.000 1.255 144 F HN -0.333 7.702 8.300 -0.441 0.000 0.558 145 D N -0.990 119.539 120.400 0.215 0.000 2.616 145 D HA 0.137 4.842 4.640 0.108 0.000 0.238 145 D C -0.536 175.825 176.300 0.101 0.000 1.354 145 D CA -1.251 52.823 54.000 0.123 0.000 0.970 145 D CB 1.550 42.408 40.800 0.098 0.000 1.369 145 D HN 0.191 8.692 8.370 0.218 0.000 0.585 146 R N 6.996 127.546 120.500 0.083 0.000 2.159 146 R HA -0.308 4.242 4.340 0.054 -0.177 0.237 146 R C 1.686 178.018 176.300 0.052 0.000 1.131 146 R CA 2.686 58.822 56.100 0.060 0.000 0.982 146 R CB 0.086 30.418 30.300 0.054 0.000 0.868 146 R HN 0.415 8.735 8.270 0.083 0.000 0.453 147 S N -2.425 113.313 115.700 0.062 0.000 2.607 147 S HA -0.069 4.431 4.470 0.051 0.000 0.224 147 S C 0.507 175.164 174.600 0.094 0.000 0.969 147 S CA 1.999 60.237 58.200 0.065 0.000 0.927 147 S CB -0.613 62.624 63.200 0.061 0.000 0.772 147 S HN -0.202 8.397 8.310 0.065 -0.250 0.533 148 Q N -0.822 119.045 119.800 0.111 0.000 2.189 148 Q HA 0.321 4.767 4.340 0.176 0.000 0.223 148 Q C -0.969 175.105 176.000 0.124 0.000 0.828 148 Q CA -1.027 54.873 55.803 0.162 0.000 0.967 148 Q CB 2.249 31.125 28.738 0.230 0.000 1.139 148 Q HN -0.255 7.900 8.270 0.097 0.174 0.497 149 S N 1.049 116.783 115.700 0.057 0.000 2.579 149 S HA -0.022 4.539 4.470 -0.022 -0.104 0.275 149 S C -0.573 174.018 174.600 -0.016 0.000 1.345 149 S CA -0.228 57.971 58.200 -0.002 0.000 1.031 149 S CB 0.778 63.962 63.200 -0.026 0.000 0.892 149 S HN -0.639 7.592 8.310 0.050 0.109 0.529 150 F N 3.418 123.225 119.950 -0.237 0.000 2.410 150 F HA 0.190 4.457 4.527 -0.433 0.000 0.349 150 F C -1.276 174.339 175.800 -0.309 0.000 1.117 150 F CA -0.152 57.628 58.000 -0.366 0.000 1.104 150 F CB 1.768 40.503 39.000 -0.442 0.000 1.122 150 F HN -0.440 7.734 8.300 -0.021 0.114 0.483 151 V N 6.978 126.277 119.914 -1.025 0.000 2.448 151 V HA 0.301 4.318 4.120 -0.409 -0.142 0.295 151 V C -1.278 174.169 176.094 -1.077 0.000 1.025 151 V CA -1.200 60.670 62.300 -0.718 0.000 0.859 151 V CB 1.923 33.500 31.823 -0.411 0.000 0.988 151 V HN 0.055 7.542 8.190 -1.172 0.000 0.431 152 G N 6.422 114.868 108.800 -0.590 0.000 2.260 152 G HA2 -0.034 3.750 3.960 -0.294 0.000 0.250 152 G HA3 -0.034 3.703 3.960 -0.583 -0.126 0.250 152 G C -3.026 172.017 174.900 0.240 0.000 1.340 152 G CA 0.062 44.942 45.100 -0.368 0.000 1.056 152 G HN 0.202 8.341 8.290 -0.252 0.000 0.471 153 E N -0.222 120.250 120.200 0.453 0.000 2.266 153 E HA 1.002 5.961 4.350 0.657 -0.215 0.268 153 E C -1.394 175.662 176.600 0.760 0.000 0.879 153 E CA -1.739 55.048 56.400 0.646 0.000 0.762 153 E CB 4.446 34.515 29.700 0.615 0.000 1.199 153 E HN -0.080 8.491 8.360 0.351 0.000 0.422 154 I N 1.568 122.548 120.570 0.684 0.000 2.582 154 I HA 0.787 5.457 4.170 0.491 -0.206 0.292 154 I C -1.565 174.723 176.117 0.284 0.000 1.066 154 I CA -1.788 59.794 61.300 0.471 0.000 1.053 154 I CB 3.958 42.137 38.000 0.299 0.000 1.241 154 I HN 0.338 8.970 8.210 0.703 0.000 0.421 155 G N 1.638 110.442 108.800 0.007 0.000 2.788 155 G HA2 0.531 3.847 3.960 -1.073 0.000 0.293 155 G HA3 0.531 4.254 3.960 -0.395 0.000 0.293 155 G C -2.092 172.201 174.900 -1.011 0.000 1.392 155 G CA -0.909 43.802 45.100 -0.648 0.000 0.810 155 G HN 0.205 8.584 8.290 0.147 0.000 0.508 156 D N -3.541 115.788 120.400 -1.785 0.000 2.686 156 D HA -0.458 3.510 4.640 -1.121 0.000 0.235 156 D C -1.171 174.804 176.300 -0.542 0.000 1.160 156 D CA 1.396 54.821 54.000 -0.959 0.000 0.645 156 D CB -0.558 40.134 40.800 -0.179 0.000 1.039 156 D HN 0.439 7.290 8.370 -2.532 0.000 0.423 157 L N -1.683 119.001 121.223 -0.898 0.000 2.276 157 L HA 0.417 4.992 4.340 0.012 -0.227 0.286 157 L C -2.021 174.606 176.870 -0.405 0.000 1.061 157 L CA -0.379 54.311 54.840 -0.249 0.000 0.807 157 L CB 1.492 43.527 42.059 -0.039 0.000 1.177 157 L HN -0.591 6.684 8.230 -1.592 0.000 0.429 158 Y N 3.060 123.356 120.300 -0.006 0.000 2.492 158 Y HA 0.420 4.988 4.550 -0.260 -0.174 0.346 158 Y C -1.642 174.028 175.900 -0.382 0.000 0.997 158 Y CA -1.759 56.150 58.100 -0.318 0.000 1.025 158 Y CB 4.575 42.649 38.460 -0.642 0.000 1.263 158 Y HN 0.492 8.888 8.280 0.193 0.000 0.454 159 M N 1.393 120.795 119.600 -0.330 0.000 2.267 159 M HA 0.751 5.509 4.480 0.128 -0.201 0.289 159 M C -2.373 173.861 176.300 -0.110 0.000 1.043 159 M CA -0.641 54.621 55.300 -0.063 0.000 0.928 159 M CB 4.267 36.901 32.600 0.057 0.000 1.613 159 M HN 0.482 8.547 8.290 -0.375 0.000 0.450 160 W N 3.179 124.590 121.300 0.184 0.000 2.706 160 W HA 0.731 5.650 4.660 0.140 -0.176 0.346 160 W C 0.076 176.694 176.519 0.165 0.000 1.071 160 W CA -1.701 55.733 57.345 0.147 0.000 1.206 160 W CB 3.868 33.387 29.460 0.099 0.000 1.413 160 W HN 0.885 9.478 8.180 0.688 0.000 0.542 161 D N -2.987 117.624 120.400 0.352 0.000 2.413 161 D HA 0.010 4.929 4.640 0.296 -0.102 0.237 161 D C -1.207 175.206 176.300 0.188 0.000 1.171 161 D CA -0.190 53.964 54.000 0.257 0.000 0.839 161 D CB -0.698 40.210 40.800 0.180 0.000 0.950 161 D HN -0.097 8.710 8.370 0.323 -0.243 0.499 162 S N -3.862 111.952 115.700 0.191 0.000 2.651 162 S HA 0.224 4.709 4.470 0.026 0.000 0.279 162 S C -1.287 173.305 174.600 -0.012 0.000 1.148 162 S CA -2.149 56.085 58.200 0.056 0.000 0.837 162 S CB 3.198 66.409 63.200 0.018 0.000 1.138 162 S HN -0.862 7.519 8.310 0.275 0.094 0.478 163 V N 2.556 122.411 119.914 -0.098 0.000 2.389 163 V HA 0.120 4.143 4.120 -0.162 0.000 0.264 163 V C -0.260 175.713 176.094 -0.201 0.000 1.049 163 V CA -0.402 61.805 62.300 -0.155 0.000 0.932 163 V CB 0.295 32.020 31.823 -0.163 0.000 1.011 163 V HN 0.434 8.565 8.190 -0.099 0.000 0.475 164 L N 9.333 130.386 121.223 -0.284 0.000 2.380 164 L HA 0.264 4.373 4.340 -0.385 0.000 0.273 164 L C -1.259 175.419 176.870 -0.321 0.000 1.138 164 L CA -1.805 52.800 54.840 -0.392 0.000 0.832 164 L CB -0.541 41.158 42.059 -0.600 0.000 1.124 164 L HN -0.196 7.866 8.230 -0.281 0.000 0.454 165 P HA 0.311 4.629 4.420 -0.170 0.000 0.274 165 P C -1.478 175.621 177.300 -0.336 0.000 1.256 165 P CA -2.245 60.718 63.100 -0.228 0.000 0.795 165 P CB -0.408 31.191 31.700 -0.169 0.000 1.038 166 P HA -0.271 3.604 4.420 -0.908 0.000 0.216 166 P C 1.211 178.284 177.300 -0.379 0.000 1.150 166 P CA 2.902 65.724 63.100 -0.463 0.000 0.837 166 P CB -0.188 31.453 31.700 -0.098 0.000 0.786 167 E N -3.981 116.079 120.200 -0.235 0.000 2.150 167 E HA -0.285 3.970 4.350 -0.158 0.000 0.193 167 E C 2.287 178.751 176.600 -0.227 0.000 0.985 167 E CA 3.322 59.611 56.400 -0.185 0.000 0.814 167 E CB -1.333 28.291 29.700 -0.126 0.000 0.752 167 E HN 0.662 8.891 8.360 -0.196 0.013 0.466 168 N N -0.164 118.360 118.700 -0.294 0.000 2.300 168 N HA -0.085 4.496 4.740 -0.264 0.000 0.179 168 N C 2.172 177.453 175.510 -0.382 0.000 1.016 168 N CA 2.272 55.123 53.050 -0.331 0.000 0.876 168 N CB -0.056 38.183 38.487 -0.414 0.000 0.979 168 N HN -0.611 7.570 8.380 -0.310 0.013 0.432 169 I N 1.460 121.742 120.570 -0.480 0.000 2.226 169 I HA -0.416 3.512 4.170 -0.403 0.000 0.245 169 I C 1.751 177.701 176.117 -0.280 0.000 1.100 169 I CA 4.297 65.304 61.300 -0.489 0.000 1.374 169 I CB -0.057 37.374 38.000 -0.948 0.000 1.057 169 I HN -0.518 7.369 8.210 -0.539 0.000 0.413 170 L N -1.431 119.637 121.223 -0.258 0.000 2.083 170 L HA -0.420 3.925 4.340 0.009 0.000 0.209 170 L C 2.050 178.875 176.870 -0.074 0.000 1.083 170 L CA 3.359 58.149 54.840 -0.083 0.000 0.752 170 L CB -0.991 41.032 42.059 -0.060 0.000 0.899 170 L HN -0.139 7.898 8.230 -0.321 0.000 0.433 171 S N -0.041 115.582 115.700 -0.128 0.000 2.359 171 S HA -0.434 3.970 4.470 -0.110 0.000 0.224 171 S C 1.920 176.445 174.600 -0.125 0.000 1.035 171 S CA 3.615 61.742 58.200 -0.122 0.000 1.018 171 S CB -0.175 62.948 63.200 -0.128 0.000 0.876 171 S HN -0.452 7.763 8.310 -0.158 0.000 0.448 172 A N 0.977 123.729 122.820 -0.113 0.000 1.877 172 A HA -0.236 4.039 4.320 -0.075 0.000 0.216 172 A C 2.258 179.723 177.584 -0.198 0.000 1.186 172 A CA 2.833 54.835 52.037 -0.059 0.000 0.620 172 A CB -0.826 18.242 19.000 0.114 0.000 0.822 172 A HN -0.512 7.559 8.150 -0.132 0.000 0.443 173 Y N 0.446 120.455 120.300 -0.484 0.000 2.165 173 Y HA -0.375 3.186 4.550 -1.648 0.000 0.286 173 Y C 2.092 177.751 175.900 -0.401 0.000 1.155 173 Y CA 2.056 59.674 58.100 -0.804 0.000 1.164 173 Y CB -0.203 37.992 38.460 -0.442 0.000 0.978 173 Y HN -0.327 7.893 8.280 -0.099 0.000 0.513 174 Q N -1.568 118.002 119.800 -0.383 0.000 2.472 174 Q HA -0.143 3.880 4.340 -0.528 0.000 0.208 174 Q C 0.390 176.236 176.000 -0.258 0.000 0.958 174 Q CA 1.221 56.800 55.803 -0.374 0.000 0.932 174 Q CB 0.338 28.944 28.738 -0.220 0.000 1.007 174 Q HN -0.120 8.006 8.270 -0.227 0.008 0.508 175 G N -1.113 107.560 108.800 -0.211 0.000 2.144 175 G HA2 -0.280 3.617 3.960 -0.105 0.000 0.218 175 G HA3 -0.280 3.602 3.960 -0.130 0.000 0.218 175 G C -0.190 174.656 174.900 -0.090 0.000 0.988 175 G CA -0.008 45.014 45.100 -0.130 0.000 0.659 175 G HN -0.464 7.528 8.290 -0.220 0.166 0.522 176 T N -1.506 112.986 114.554 -0.103 0.000 3.532 176 T HA 0.410 4.723 4.350 -0.063 0.000 0.241 176 T C -2.631 172.012 174.700 -0.095 0.000 1.238 176 T CA -3.708 58.343 62.100 -0.081 0.000 1.405 176 T CB 0.627 69.454 68.868 -0.069 0.000 0.971 176 T HN -0.187 7.981 8.240 -0.121 0.000 0.640 177 P HA -0.010 4.357 4.420 -0.089 0.000 0.271 177 P C -0.080 177.194 177.300 -0.042 0.000 1.218 177 P CA -0.486 62.529 63.100 -0.141 0.000 0.780 177 P CB 0.829 32.244 31.700 -0.476 0.000 0.901 178 L N 2.028 123.294 121.223 0.072 0.000 2.453 178 L HA 0.163 4.554 4.340 0.085 0.000 0.272 178 L C -0.777 176.283 176.870 0.317 0.000 1.182 178 L CA -0.978 53.957 54.840 0.158 0.000 0.858 178 L CB -1.243 40.880 42.059 0.106 0.000 1.120 178 L HN 0.189 8.443 8.230 0.041 0.000 0.474 179 P HA -0.078 4.559 4.420 0.156 -0.124 0.265 179 P C -1.136 176.303 177.300 0.232 0.000 1.187 179 P CA 0.333 63.545 63.100 0.185 0.000 0.766 179 P CB 0.382 32.162 31.700 0.134 0.000 0.820 180 A N 3.419 126.230 122.820 -0.015 0.000 2.355 180 A HA 0.265 4.257 4.320 -0.547 0.000 0.324 180 A C -1.547 175.943 177.584 -0.156 0.000 1.117 180 A CA -1.606 50.158 52.037 -0.456 0.000 0.785 180 A CB 2.832 21.203 19.000 -1.048 0.000 1.254 180 A HN -0.202 8.241 8.150 0.031 -0.275 0.453 181 N N -0.602 118.048 118.700 -0.082 0.000 2.250 181 N HA 0.048 4.799 4.740 0.018 0.000 0.190 181 N C -0.097 175.429 175.510 0.027 0.000 1.116 181 N CA 0.714 53.777 53.050 0.022 0.000 0.881 181 N CB 0.752 39.294 38.487 0.091 0.000 1.006 181 N HN 0.083 8.409 8.380 -0.089 0.000 0.491 182 I N -1.615 118.964 120.570 0.014 0.000 2.685 182 I HA -0.045 4.167 4.170 0.070 0.000 0.251 182 I C -1.125 175.012 176.117 0.034 0.000 1.102 182 I CA 2.468 63.803 61.300 0.057 0.000 1.442 182 I CB 1.727 39.795 38.000 0.113 0.000 1.194 182 I HN -0.390 7.805 8.210 -0.025 0.000 0.448 183 L N -4.969 116.248 121.223 -0.011 0.000 2.431 183 L HA 0.248 4.592 4.340 0.007 0.000 0.266 183 L C -2.686 174.132 176.870 -0.087 0.000 0.978 183 L CA -0.821 54.016 54.840 -0.004 0.000 0.822 183 L CB 4.015 46.123 42.059 0.081 0.000 1.310 183 L HN -0.745 7.449 8.230 -0.059 0.000 0.409 184 D N 1.228 121.585 120.400 -0.073 0.000 2.855 184 D HA 0.230 4.752 4.640 -0.197 0.000 0.241 184 D C -0.132 176.094 176.300 -0.124 0.000 1.277 184 D CA -0.508 53.429 54.000 -0.105 0.000 0.918 184 D CB 2.663 43.476 40.800 0.021 0.000 1.462 184 D HN 0.155 8.498 8.370 -0.045 0.000 0.559 185 W N 6.352 127.253 121.300 -0.665 0.000 2.364 185 W HA -0.387 4.068 4.660 -0.341 0.000 0.281 185 W C 0.276 176.684 176.519 -0.185 0.000 1.219 185 W CA 3.183 60.255 57.345 -0.456 0.000 1.220 185 W CB 0.938 30.005 29.460 -0.655 0.000 1.127 185 W HN 0.233 7.880 8.180 -0.887 0.000 0.556 186 Q N -5.501 114.325 119.800 0.044 0.000 2.425 186 Q HA 0.003 4.506 4.340 -0.018 -0.174 0.204 186 Q C -0.685 175.302 176.000 -0.022 0.000 0.933 186 Q CA 0.703 56.526 55.803 0.033 0.000 0.939 186 Q CB 0.507 29.330 28.738 0.142 0.000 1.044 186 Q HN -0.497 8.115 8.270 0.121 -0.270 0.513 187 A N -0.944 121.848 122.820 -0.047 0.000 3.422 187 A HA 0.192 4.561 4.320 -0.052 -0.080 0.271 187 A C -1.651 175.869 177.584 -0.107 0.000 1.104 187 A CA -0.081 51.919 52.037 -0.061 0.000 0.899 187 A CB 1.164 20.146 19.000 -0.030 0.000 1.309 187 A HN -0.435 7.527 8.150 -0.051 0.157 0.580 188 L N 0.450 121.614 121.223 -0.099 0.000 2.309 188 L HA 0.310 4.621 4.340 -0.049 0.000 0.282 188 L C -1.745 175.135 176.870 0.017 0.000 1.036 188 L CA -0.788 54.028 54.840 -0.041 0.000 0.806 188 L CB 3.458 45.469 42.059 -0.080 0.000 1.220 188 L HN -0.007 8.158 8.230 -0.109 0.000 0.429 189 N N 6.056 124.746 118.700 -0.016 0.000 2.444 189 N HA 0.273 4.945 4.740 -0.113 0.000 0.262 189 N C -1.887 173.653 175.510 0.049 0.000 0.974 189 N CA -0.233 52.785 53.050 -0.054 0.000 0.933 189 N CB 1.844 40.267 38.487 -0.106 0.000 1.137 189 N HN 0.431 8.794 8.380 -0.028 0.000 0.498 190 Y N -0.170 120.122 120.300 -0.013 0.000 2.615 190 Y HA 0.966 5.684 4.550 -0.020 -0.180 0.341 190 Y C -1.508 174.372 175.900 -0.034 0.000 1.089 190 Y CA -2.646 55.449 58.100 -0.009 0.000 1.049 190 Y CB 3.256 41.754 38.460 0.063 0.000 1.296 190 Y HN 0.179 8.170 8.280 -0.481 0.000 0.470 191 E N 0.721 120.961 120.200 0.066 0.000 2.241 191 E HA 0.371 4.672 4.350 -0.080 0.000 0.263 191 E C -1.320 175.273 176.600 -0.013 0.000 0.882 191 E CA -1.365 55.022 56.400 -0.022 0.000 0.769 191 E CB 3.390 33.054 29.700 -0.059 0.000 1.185 191 E HN 0.151 8.576 8.360 0.110 0.000 0.415 192 I N 4.163 124.741 120.570 0.013 0.000 2.441 192 I HA -0.064 3.989 4.170 -0.195 0.000 0.287 192 I C 0.009 176.031 176.117 -0.159 0.000 1.049 192 I CA 0.658 61.898 61.300 -0.099 0.000 1.381 192 I CB 0.679 38.669 38.000 -0.016 0.000 1.409 192 I HN 0.353 8.602 8.210 0.065 0.000 0.523 193 R N 6.982 127.307 120.500 -0.291 0.000 2.513 193 R HA 0.369 4.623 4.340 -0.143 0.000 0.301 193 R C -0.523 175.703 176.300 -0.123 0.000 0.968 193 R CA -2.272 53.671 56.100 -0.261 0.000 0.872 193 R CB 1.991 31.974 30.300 -0.527 0.000 1.177 193 R HN 0.470 8.517 8.270 -0.371 0.000 0.444 194 G N 3.672 112.469 108.800 -0.005 0.000 2.553 194 G HA2 -0.395 3.613 3.960 0.080 0.000 0.242 194 G HA3 -0.395 3.736 3.960 0.103 -0.110 0.242 194 G C -1.385 173.589 174.900 0.124 0.000 1.277 194 G CA -0.047 45.099 45.100 0.076 0.000 0.910 194 G HN 0.287 8.576 8.290 -0.002 0.000 0.576 195 Y N 6.023 126.321 120.300 -0.004 0.000 2.650 195 Y HA 0.146 4.682 4.550 -0.023 0.000 0.343 195 Y C -1.723 174.147 175.900 -0.050 0.000 1.078 195 Y CA -1.874 56.217 58.100 -0.015 0.000 1.356 195 Y CB -0.678 37.785 38.460 0.006 0.000 1.204 195 Y HN -0.301 8.473 8.280 0.260 -0.337 0.508 196 V N 6.660 126.501 119.914 -0.122 0.000 2.686 196 V HA 0.681 4.684 4.120 -0.508 -0.188 0.306 196 V C -1.486 174.479 176.094 -0.215 0.000 1.065 196 V CA -1.858 60.227 62.300 -0.358 0.000 0.894 196 V CB 3.757 35.291 31.823 -0.482 0.000 1.004 196 V HN -0.644 7.539 8.190 -0.011 0.000 0.424 197 I N 6.147 126.576 120.570 -0.235 0.000 2.465 197 I HA 0.313 4.466 4.170 -0.028 0.000 0.291 197 I C -1.091 175.011 176.117 -0.026 0.000 1.014 197 I CA -2.532 58.716 61.300 -0.087 0.000 1.093 197 I CB 3.395 41.340 38.000 -0.092 0.000 1.267 197 I HN 0.423 8.439 8.210 -0.323 0.000 0.431 198 I N 6.656 127.235 120.570 0.015 0.000 2.371 198 I HA 0.392 4.758 4.170 -0.027 -0.212 0.290 198 I C -0.115 175.994 176.117 -0.013 0.000 1.028 198 I CA -0.094 61.196 61.300 -0.017 0.000 1.345 198 I CB 1.023 38.990 38.000 -0.056 0.000 1.407 198 I HN 0.266 8.492 8.210 0.026 0.000 0.501 199 K N 7.417 127.815 120.400 -0.004 0.000 2.443 199 K HA 0.601 4.928 4.320 0.012 0.000 0.251 199 K C -2.627 173.980 176.600 0.011 0.000 0.972 199 K CA -3.940 52.358 56.287 0.018 0.000 0.833 199 K CB 1.972 34.503 32.500 0.052 0.000 1.317 199 K HN 0.061 8.309 8.250 -0.003 0.000 0.441 200 P HA 0.012 4.580 4.420 -0.022 -0.162 0.267 200 P C -1.024 176.261 177.300 -0.026 0.000 1.200 200 P CA 0.007 63.100 63.100 -0.011 0.000 0.772 200 P CB 0.454 32.150 31.700 -0.007 0.000 0.855 201 L N 2.753 123.913 121.223 -0.105 0.000 2.385 201 L HA 0.027 4.167 4.340 -0.333 0.000 0.281 201 L C 0.259 176.963 176.870 -0.277 0.000 1.106 201 L CA 0.012 54.672 54.840 -0.300 0.000 0.856 201 L CB 0.416 42.236 42.059 -0.398 0.000 1.186 201 L HN -0.131 7.936 8.230 -0.095 0.107 0.453 202 V N 1.895 121.684 119.914 -0.207 0.000 3.578 202 V HA 0.211 4.296 4.120 -0.058 0.000 0.290 202 V C 0.195 176.311 176.094 0.036 0.000 1.376 202 V CA 0.533 62.813 62.300 -0.034 0.000 1.083 202 V CB 0.648 32.530 31.823 0.098 0.000 0.911 202 V HN 0.182 8.271 8.190 -0.169 0.000 0.433 203 W N -2.096 119.219 121.300 0.025 0.000 3.127 203 W HA 0.310 4.948 4.660 -0.036 0.000 0.344 203 W C -0.768 175.707 176.519 -0.073 0.000 1.151 203 W CA -0.715 56.606 57.345 -0.040 0.000 1.765 203 W CB -0.065 29.332 29.460 -0.105 0.000 1.085 203 W HN -0.251 7.558 8.180 -0.619 0.000 0.596 204 V N 0.000 119.807 119.914 -0.178 0.000 2.409 204 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 204 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 204 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 204 V HN 0.000 7.915 8.190 -0.458 0.000 0.556