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 2vs2_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK 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 S HA 0.000 4.500 4.470 0.049 0.000 0.327 1 S C 0.000 174.674 174.600 0.124 0.000 1.055 1 S CA 0.000 58.242 58.200 0.069 0.000 1.107 1 S CB 0.000 63.234 63.200 0.056 0.000 0.593 2 T N -3.092 111.543 114.554 0.136 0.000 2.841 2 T HA 0.670 5.340 4.350 0.339 -0.117 0.296 2 T C -1.514 173.346 174.700 0.266 0.000 1.166 2 T CA -1.649 60.602 62.100 0.252 0.000 1.007 2 T CB 3.976 72.954 68.868 0.184 0.000 1.253 2 T HN -0.123 8.173 8.240 0.093 0.000 0.511 3 G N -2.212 106.848 108.800 0.434 0.000 2.706 3 G HA2 0.408 4.592 3.960 0.373 0.000 0.297 3 G HA3 0.408 4.669 3.960 0.272 -0.138 0.297 3 G C -3.109 172.105 174.900 0.523 0.000 1.403 3 G CA -0.457 44.880 45.100 0.395 0.000 0.954 3 G HN 0.035 8.683 8.290 0.596 0.000 0.500 4 S N 1.229 117.160 115.700 0.386 0.000 2.668 4 S HA 0.754 5.635 4.470 0.414 -0.162 0.277 4 S C -2.158 172.590 174.600 0.247 0.000 1.170 4 S CA -0.779 57.640 58.200 0.365 0.000 0.994 4 S CB 1.774 65.194 63.200 0.368 0.000 1.051 4 S HN 0.080 8.458 8.310 0.284 0.102 0.484 5 A N 6.710 129.669 122.820 0.232 0.000 2.435 5 A HA 0.481 4.866 4.320 0.107 0.000 0.304 5 A C -2.046 175.590 177.584 0.086 0.000 1.064 5 A CA -1.218 50.900 52.037 0.134 0.000 0.727 5 A CB 3.622 22.685 19.000 0.105 0.000 1.284 5 A HN 0.568 8.888 8.150 0.283 0.000 0.415 6 T N 4.295 118.873 114.554 0.041 0.000 2.817 6 T HA 0.294 4.829 4.350 0.019 -0.174 0.293 6 T C -0.204 174.491 174.700 -0.008 0.000 0.964 6 T CA -0.091 62.021 62.100 0.019 0.000 1.085 6 T CB 0.539 69.419 68.868 0.021 0.000 0.921 6 T HN 0.176 8.439 8.240 0.037 0.000 0.502 7 T N 8.148 122.698 114.554 -0.008 0.000 2.797 7 T HA 0.561 5.075 4.350 -0.017 -0.173 0.279 7 T C -1.406 173.349 174.700 0.092 0.000 0.991 7 T CA -1.961 60.150 62.100 0.017 0.000 0.979 7 T CB 1.706 70.592 68.868 0.030 0.000 0.943 7 T HN 0.458 8.566 8.240 -0.022 0.119 0.444 8 T N 9.679 124.297 114.554 0.107 0.000 2.863 8 T HA 0.558 4.983 4.350 0.125 0.000 0.285 8 T C -2.297 172.432 174.700 0.047 0.000 1.009 8 T CA -2.524 59.633 62.100 0.096 0.000 0.989 8 T CB 1.923 70.804 68.868 0.022 0.000 1.004 8 T HN 0.651 8.931 8.240 0.066 0.000 0.455 9 P HA 0.296 4.460 4.420 -0.753 -0.196 0.268 9 P C 1.758 178.939 177.300 -0.198 0.000 1.205 9 P CA -0.054 62.818 63.100 -0.380 0.000 0.771 9 P CB 0.183 31.663 31.700 -0.367 0.000 0.858 10 I N -1.839 118.613 120.570 -0.196 0.000 2.928 10 I HA -0.038 4.082 4.170 -0.083 0.000 0.266 10 I C -0.954 175.104 176.117 -0.098 0.000 1.234 10 I CA 0.408 61.643 61.300 -0.108 0.000 1.483 10 I CB 0.249 38.205 38.000 -0.072 0.000 1.097 10 I HN 0.060 nan 8.210 nan 0.000 0.455 11 D N -2.167 118.160 120.400 -0.122 0.000 2.759 11 D HA 0.034 4.617 4.640 -0.096 0.000 0.321 11 D C 0.008 176.233 176.300 -0.125 0.000 1.267 11 D CA -1.040 52.895 54.000 -0.108 0.000 0.933 11 D CB 1.777 42.521 40.800 -0.093 0.000 1.431 11 D HN -0.757 7.475 8.370 -0.162 0.040 0.504 12 S N -1.990 113.626 115.700 -0.140 0.000 2.555 12 S HA -0.127 4.236 4.470 -0.179 0.000 0.230 12 S C 0.020 174.502 174.600 -0.197 0.000 0.978 12 S CA 2.463 60.549 58.200 -0.189 0.000 0.934 12 S CB -0.276 62.795 63.200 -0.216 0.000 0.766 12 S HN 0.279 8.510 8.310 -0.132 0.000 0.533 13 L N -0.393 120.724 121.223 -0.178 0.000 2.607 13 L HA 0.190 4.398 4.340 -0.220 0.000 0.228 13 L C -1.115 175.691 176.870 -0.106 0.000 1.123 13 L CA -0.208 54.472 54.840 -0.266 0.000 0.890 13 L CB 0.843 42.565 42.059 -0.562 0.000 1.103 13 L HN -0.886 7.383 8.230 -0.167 -0.140 0.468 14 D N -3.855 116.502 120.400 -0.072 0.000 2.800 14 D HA -0.320 4.087 4.640 -0.390 0.000 0.232 14 D C -0.601 175.691 176.300 -0.014 0.000 1.137 14 D CA 1.821 55.725 54.000 -0.160 0.000 0.718 14 D CB -2.038 38.725 40.800 -0.062 0.000 1.084 14 D HN -0.560 7.773 8.370 -0.098 -0.022 0.432 15 D N -2.590 117.827 120.400 0.028 0.000 2.178 15 D HA -0.350 4.532 4.640 0.404 0.000 0.201 15 D C -0.981 175.372 176.300 0.089 0.000 0.980 15 D CA 2.724 56.829 54.000 0.175 0.000 0.842 15 D CB 0.727 41.605 40.800 0.131 0.000 0.948 15 D HN 0.053 8.706 8.370 -0.050 -0.313 0.472 16 A N -7.815 114.966 122.820 -0.066 0.000 2.586 16 A HA 0.207 4.628 4.320 0.168 0.000 0.290 16 A C -2.452 175.012 177.584 -0.200 0.000 1.086 16 A CA -0.784 51.258 52.037 0.008 0.000 0.665 16 A CB 2.716 21.756 19.000 0.068 0.000 1.279 16 A HN -0.618 7.405 8.150 -0.183 0.018 0.423 17 Y N -2.678 117.664 120.300 0.070 0.000 2.446 17 Y HA 0.552 5.289 4.550 0.024 -0.173 0.345 17 Y C -0.678 175.234 175.900 0.020 0.000 0.984 17 Y CA -1.156 56.970 58.100 0.043 0.000 1.058 17 Y CB 3.476 41.971 38.460 0.058 0.000 1.220 17 Y HN 0.295 8.793 8.280 0.363 0.000 0.455 18 I N -3.872 116.760 120.570 0.104 0.000 2.603 18 I HA 0.906 5.263 4.170 0.019 -0.176 0.300 18 I C -0.931 175.146 176.117 -0.067 0.000 1.017 18 I CA -2.391 58.916 61.300 0.012 0.000 1.098 18 I CB 3.400 41.393 38.000 -0.013 0.000 1.279 18 I HN 0.836 9.099 8.210 0.088 0.000 0.437 19 T N 3.846 118.286 114.554 -0.190 0.000 2.886 19 T HA 0.758 4.993 4.350 -0.192 0.000 0.292 19 T C -2.461 172.136 174.700 -0.172 0.000 1.012 19 T CA -2.930 58.987 62.100 -0.305 0.000 0.982 19 T CB 1.735 70.056 68.868 -0.912 0.000 1.018 19 T HN 0.606 8.756 8.240 -0.150 0.000 0.451 20 P HA 0.082 4.609 4.420 -0.056 -0.141 0.271 20 P C -1.619 175.649 177.300 -0.053 0.000 1.216 20 P CA -0.374 62.689 63.100 -0.062 0.000 0.771 20 P CB 0.304 31.979 31.700 -0.041 0.000 0.864 21 V N 3.667 123.547 119.914 -0.057 0.000 2.638 21 V HA 0.332 4.503 4.120 -0.094 -0.107 0.306 21 V C -1.283 174.755 176.094 -0.093 0.000 1.052 21 V CA -1.338 60.908 62.300 -0.091 0.000 0.885 21 V CB 3.043 34.788 31.823 -0.130 0.000 0.999 21 V HN 0.795 8.951 8.190 -0.057 0.000 0.424 22 Q N 6.523 126.269 119.800 -0.089 0.000 2.303 22 Q HA 0.415 4.878 4.340 -0.048 -0.151 0.257 22 Q C -0.860 175.090 176.000 -0.082 0.000 0.941 22 Q CA -0.713 55.053 55.803 -0.061 0.000 0.931 22 Q CB 0.984 29.703 28.738 -0.031 0.000 1.215 22 Q HN 0.505 8.716 8.270 -0.097 0.000 0.437 23 I N 3.361 123.884 120.570 -0.077 0.000 2.465 23 I HA 0.748 5.017 4.170 -0.116 -0.169 0.291 23 I C -0.165 175.956 176.117 0.006 0.000 1.014 23 I CA -1.366 59.867 61.300 -0.111 0.000 1.093 23 I CB 2.633 40.451 38.000 -0.304 0.000 1.267 23 I HN 0.513 8.587 8.210 -0.049 0.107 0.431 24 G N 7.078 115.897 108.800 0.033 0.000 2.760 24 G HA2 -0.324 3.746 3.960 0.183 0.000 0.246 24 G HA3 -0.324 4.053 3.960 0.102 -0.355 0.246 24 G C -1.484 173.453 174.900 0.062 0.000 1.359 24 G CA -0.271 44.890 45.100 0.101 0.000 0.861 24 G HN 0.863 9.148 8.290 -0.009 0.000 0.541 25 T N 1.340 115.929 114.554 0.059 0.000 2.949 25 T HA 0.407 4.777 4.350 0.032 0.000 0.300 25 T C -2.545 172.173 174.700 0.029 0.000 0.988 25 T CA -2.103 60.019 62.100 0.037 0.000 0.993 25 T CB 1.542 70.429 68.868 0.032 0.000 0.984 25 T HN -0.243 8.039 8.240 0.070 0.000 0.442 26 P HA -0.005 4.427 4.420 0.020 0.000 0.272 26 P C -1.735 175.583 177.300 0.029 0.000 1.240 26 P CA -0.523 62.590 63.100 0.022 0.000 0.791 26 P CB 0.789 32.498 31.700 0.015 0.000 0.978 27 A N -1.125 121.709 122.820 0.024 0.000 2.540 27 A HA -0.186 4.436 4.320 0.029 -0.284 0.239 27 A C -0.189 177.412 177.584 0.029 0.000 1.061 27 A CA 0.685 52.736 52.037 0.024 0.000 0.758 27 A CB 0.554 19.560 19.000 0.011 0.000 0.991 27 A HN 0.006 8.168 8.150 0.019 0.000 0.502 28 Q N 3.995 123.821 119.800 0.043 0.000 2.348 28 Q HA 0.190 4.553 4.340 0.038 0.000 0.265 28 Q C -1.065 174.948 176.000 0.022 0.000 0.998 28 Q CA -1.413 54.422 55.803 0.053 0.000 0.831 28 Q CB 2.748 31.561 28.738 0.125 0.000 1.251 28 Q HN 0.121 8.312 8.270 0.042 0.105 0.456 29 T N 7.254 121.812 114.554 0.007 0.000 2.749 29 T HA 0.335 4.869 4.350 -0.026 -0.199 0.295 29 T C -1.024 173.666 174.700 -0.017 0.000 0.936 29 T CA 0.425 62.517 62.100 -0.013 0.000 1.060 29 T CB 0.417 69.277 68.868 -0.013 0.000 0.904 29 T HN 0.421 8.668 8.240 0.011 0.000 0.500 30 L N 5.310 126.511 121.223 -0.037 0.000 2.370 30 L HA 0.341 4.747 4.340 -0.034 -0.087 0.266 30 L C -1.903 174.933 176.870 -0.056 0.000 1.002 30 L CA -1.179 53.634 54.840 -0.044 0.000 0.818 30 L CB 4.455 46.483 42.059 -0.051 0.000 1.325 30 L HN 0.592 8.791 8.230 -0.051 0.000 0.418 31 N N 2.305 120.970 118.700 -0.057 0.000 2.462 31 N HA 0.273 5.136 4.740 -0.054 -0.155 0.242 31 N C -1.295 174.181 175.510 -0.058 0.000 1.010 31 N CA 0.116 53.133 53.050 -0.055 0.000 0.939 31 N CB 0.799 39.255 38.487 -0.051 0.000 1.127 31 N HN 0.348 9.071 8.380 -0.058 -0.378 0.509 32 L N 2.814 124.017 121.223 -0.033 0.000 2.334 32 L HA 0.498 4.933 4.340 -0.095 -0.152 0.270 32 L C -1.306 175.604 176.870 0.067 0.000 1.018 32 L CA -1.488 53.338 54.840 -0.023 0.000 0.811 32 L CB 2.661 44.700 42.059 -0.033 0.000 1.271 32 L HN 0.340 8.559 8.230 -0.018 0.000 0.443 33 D N 1.277 121.702 120.400 0.041 0.000 2.347 33 D HA 0.268 5.177 4.640 0.132 -0.190 0.235 33 D C -0.677 175.734 176.300 0.184 0.000 1.149 33 D CA -1.980 52.086 54.000 0.111 0.000 0.850 33 D CB 1.154 41.994 40.800 0.068 0.000 1.061 33 D HN 0.002 8.334 8.370 -0.063 0.000 0.487 34 F N 5.434 125.302 119.950 -0.136 0.000 2.494 34 F HA 0.052 4.578 4.527 -0.288 -0.172 0.369 34 F C -0.089 175.637 175.800 -0.123 0.000 1.098 34 F CA -1.685 56.152 58.000 -0.271 0.000 1.154 34 F CB -0.053 38.549 39.000 -0.663 0.000 1.103 34 F HN 0.115 8.611 8.300 0.327 0.000 0.549 35 D N 6.160 126.571 120.400 0.017 0.000 2.453 35 D HA 0.429 5.158 4.640 0.148 0.000 0.238 35 D C 0.938 177.304 176.300 0.110 0.000 1.088 35 D CA -1.865 52.197 54.000 0.102 0.000 0.854 35 D CB 2.294 43.178 40.800 0.140 0.000 1.076 35 D HN 0.546 8.864 8.370 -0.087 0.000 0.533 36 T N 3.897 118.535 114.554 0.140 0.000 3.215 36 T HA 0.024 4.484 4.350 0.184 0.000 0.254 36 T C 0.495 175.460 174.700 0.441 0.000 1.149 36 T CA 0.744 62.978 62.100 0.224 0.000 1.042 36 T CB -0.413 68.506 68.868 0.085 0.000 0.966 36 T HN 0.163 8.489 8.240 0.145 0.000 0.534 37 G N 0.544 109.580 108.800 0.394 0.000 3.126 37 G HA2 0.135 4.415 3.960 0.397 0.000 0.224 37 G HA3 0.135 4.476 3.960 0.636 0.000 0.224 37 G C -0.926 174.304 174.900 0.551 0.000 1.142 37 G CA -0.854 44.545 45.100 0.499 0.000 0.759 37 G HN -0.364 8.313 8.290 0.312 -0.200 0.550 38 S N -2.058 113.893 115.700 0.418 0.000 2.638 38 S HA 0.251 4.927 4.470 0.342 0.000 0.274 38 S C -1.684 173.058 174.600 0.236 0.000 1.157 38 S CA -1.142 57.272 58.200 0.357 0.000 0.826 38 S CB 2.684 66.170 63.200 0.477 0.000 1.139 38 S HN -0.698 7.765 8.310 0.353 0.059 0.474 39 S N -0.424 115.380 115.700 0.174 0.000 2.941 39 S HA 0.205 4.730 4.470 0.091 0.000 0.251 39 S C -1.195 173.442 174.600 0.062 0.000 1.029 39 S CA 0.012 58.274 58.200 0.103 0.000 1.062 39 S CB 0.580 63.833 63.200 0.088 0.000 0.977 39 S HN 0.460 8.875 8.310 0.176 0.000 0.552 40 D N 1.122 121.574 120.400 0.087 0.000 2.350 40 D HA 0.203 4.822 4.640 -0.035 0.000 0.245 40 D C -1.189 175.100 176.300 -0.018 0.000 1.036 40 D CA -0.511 53.503 54.000 0.023 0.000 0.848 40 D CB 1.870 42.702 40.800 0.053 0.000 1.307 40 D HN -0.482 nan 8.370 nan 0.000 0.469 41 L N 4.073 125.222 121.223 -0.125 0.000 2.283 41 L HA 0.481 4.911 4.340 -0.234 -0.231 0.281 41 L C -1.869 174.873 176.870 -0.214 0.000 1.033 41 L CA -1.055 53.665 54.840 -0.201 0.000 0.848 41 L CB 0.992 42.925 42.059 -0.209 0.000 1.226 41 L HN 0.224 8.514 8.230 -0.147 -0.149 0.429 42 W N 5.498 126.595 121.300 -0.338 0.000 2.844 42 W HA 1.031 5.614 4.660 -0.442 -0.188 0.340 42 W C -2.889 173.521 176.519 -0.181 0.000 1.093 42 W CA -2.682 54.418 57.345 -0.409 0.000 1.212 42 W CB 3.607 32.626 29.460 -0.736 0.000 1.422 42 W HN 0.345 8.275 8.180 -0.416 0.000 0.515 43 V N -6.140 113.871 119.914 0.161 0.000 3.078 43 V HA 0.728 4.872 4.120 -0.172 -0.127 0.311 43 V C -1.986 174.341 176.094 0.389 0.000 1.138 43 V CA -3.731 58.630 62.300 0.102 0.000 1.007 43 V CB 3.011 34.848 31.823 0.023 0.000 1.045 43 V HN 0.691 9.048 8.190 0.279 0.000 0.432 44 F N 1.614 121.683 119.950 0.198 0.000 2.471 44 F HA 0.138 4.867 4.527 0.336 0.000 0.353 44 F C 0.050 175.977 175.800 0.211 0.000 1.113 44 F CA 1.533 59.680 58.000 0.245 0.000 1.262 44 F CB 0.620 39.717 39.000 0.162 0.000 1.146 44 F HN -0.116 8.483 8.300 0.497 0.000 0.578 45 S N 2.747 118.648 115.700 0.335 0.000 2.794 45 S HA 0.700 5.542 4.470 0.236 -0.230 0.299 45 S C 1.076 175.763 174.600 0.144 0.000 1.179 45 S CA -0.897 57.441 58.200 0.231 0.000 0.838 45 S CB 3.167 66.501 63.200 0.223 0.000 1.206 45 S HN 0.334 8.817 8.310 0.289 0.000 0.523 46 S N 1.132 116.861 115.700 0.048 0.000 2.474 46 S HA -0.230 4.268 4.470 0.046 0.000 0.235 46 S C 0.847 175.473 174.600 0.044 0.000 0.997 46 S CA 2.744 60.958 58.200 0.024 0.000 0.949 46 S CB 0.001 63.173 63.200 -0.045 0.000 0.766 46 S HN 0.276 8.577 8.310 -0.015 0.000 0.517 47 E N -0.887 119.353 120.200 0.067 0.000 2.442 47 E HA 0.093 4.478 4.350 0.059 0.000 0.195 47 E C 0.094 176.736 176.600 0.069 0.000 1.030 47 E CA 0.127 56.573 56.400 0.076 0.000 0.869 47 E CB 0.351 30.121 29.700 0.117 0.000 0.857 47 E HN -0.641 7.709 8.360 0.078 0.057 0.505 48 T N 3.851 118.457 114.554 0.087 0.000 2.870 48 T HA -0.110 4.387 4.350 0.023 -0.133 0.300 48 T C -0.206 174.532 174.700 0.065 0.000 0.989 48 T CA 1.526 63.664 62.100 0.064 0.000 1.139 48 T CB 0.088 69.008 68.868 0.087 0.000 0.920 48 T HN -0.569 7.569 8.240 0.113 0.170 0.537 49 T N 8.343 122.917 114.554 0.034 0.000 2.765 49 T HA -0.317 4.052 4.350 0.031 0.000 0.275 49 T C 1.026 175.767 174.700 0.068 0.000 1.007 49 T CA 2.558 64.680 62.100 0.037 0.000 1.175 49 T CB 0.258 69.137 68.868 0.018 0.000 0.993 49 T HN 0.181 8.425 8.240 0.007 0.000 0.510 50 A N 9.490 132.347 122.820 0.062 0.000 1.927 50 A HA -0.386 3.987 4.320 0.088 0.000 0.220 50 A C 2.460 180.091 177.584 0.079 0.000 1.185 50 A CA 2.783 54.863 52.037 0.071 0.000 0.639 50 A CB -0.589 18.442 19.000 0.051 0.000 0.820 50 A HN 0.463 8.641 8.150 0.048 0.000 0.451 51 S N -1.442 114.297 115.700 0.065 0.000 2.507 51 S HA -0.144 4.363 4.470 0.061 0.000 0.235 51 S C 0.661 175.314 174.600 0.089 0.000 0.988 51 S CA 1.426 59.665 58.200 0.065 0.000 0.944 51 S CB -0.354 62.874 63.200 0.047 0.000 0.762 51 S HN 0.477 nan 8.310 nan 0.000 0.526 52 E N 0.418 120.685 120.200 0.113 0.000 2.481 52 E HA 0.170 4.610 4.350 0.150 0.000 0.198 52 E C -1.698 175.068 176.600 0.277 0.000 1.027 52 E CA -0.359 56.137 56.400 0.161 0.000 0.900 52 E CB 0.947 30.719 29.700 0.121 0.000 0.993 52 E HN -0.255 7.986 8.360 0.102 0.180 0.482 57 T N 5.314 119.794 114.554 -0.124 0.000 2.771 57 T HA 0.239 4.575 4.350 -0.024 0.000 0.291 57 T C -0.671 174.043 174.700 0.022 0.000 0.954 57 T CA 0.372 62.450 62.100 -0.038 0.000 1.045 57 T CB 0.486 69.337 68.868 -0.028 0.000 0.917 57 T HN 0.275 8.789 8.240 -0.157 -0.369 0.484 58 I N -0.520 120.094 120.570 0.073 0.000 2.707 58 I HA 0.325 4.770 4.170 0.224 -0.140 0.309 58 I C -1.732 174.484 176.117 0.164 0.000 1.001 58 I CA -2.784 58.610 61.300 0.156 0.000 1.129 58 I CB 2.802 40.899 38.000 0.161 0.000 1.308 58 I HN 0.028 8.267 8.210 0.049 0.000 0.466 59 Y N 5.214 125.546 120.300 0.053 0.000 2.326 59 Y HA 0.449 5.187 4.550 -0.011 -0.195 0.337 59 Y C 0.300 176.188 175.900 -0.019 0.000 1.023 59 Y CA -1.142 56.960 58.100 0.003 0.000 1.143 59 Y CB 1.025 39.483 38.460 -0.004 0.000 1.183 59 Y HN 0.180 8.544 8.280 0.318 0.107 0.485 60 T N 10.418 124.705 114.554 -0.444 0.000 2.963 60 T HA 0.549 4.645 4.350 -0.423 0.000 0.343 60 T C -1.140 173.094 174.700 -0.776 0.000 1.146 60 T CA -2.874 58.936 62.100 -0.483 0.000 1.016 60 T CB -0.054 68.686 68.868 -0.213 0.000 1.046 60 T HN 0.210 nan 8.240 nan 0.000 0.496 61 P HA 0.041 3.848 4.420 -1.023 0.000 0.218 61 P C 1.187 178.241 177.300 -0.411 0.000 1.148 61 P CA 0.860 63.408 63.100 -0.920 0.000 0.822 61 P CB 0.343 31.332 31.700 -1.185 0.000 0.784 62 S N -3.242 112.281 115.700 -0.295 0.000 2.474 62 S HA -0.142 4.269 4.470 -0.100 0.000 0.235 62 S C 1.132 175.668 174.600 -0.107 0.000 0.997 62 S CA 1.208 59.324 58.200 -0.141 0.000 0.949 62 S CB -0.605 62.538 63.200 -0.094 0.000 0.766 62 S HN 0.087 nan 8.310 nan 0.000 0.517 63 K N 0.551 120.869 120.400 -0.136 0.000 2.374 63 K HA 0.129 4.416 4.320 -0.054 0.000 0.196 63 K C 0.686 177.255 176.600 -0.052 0.000 1.023 63 K CA -0.412 55.827 56.287 -0.079 0.000 1.103 63 K CB 0.366 32.822 32.500 -0.074 0.000 0.848 63 K HN -0.317 7.646 8.250 -0.210 0.161 0.528 64 S N 1.321 116.983 115.700 -0.063 0.000 2.438 64 S HA 0.460 4.940 4.470 0.016 0.000 0.316 64 S C 1.446 176.053 174.600 0.013 0.000 1.084 64 S CA -1.440 56.760 58.200 0.001 0.000 1.107 64 S CB 0.798 64.034 63.200 0.059 0.000 0.981 64 S HN -0.505 nan 8.310 nan 0.000 0.466 65 T N 8.163 122.729 114.554 0.021 0.000 3.007 65 T HA -0.112 4.250 4.350 0.019 0.000 0.270 65 T C 1.272 175.994 174.700 0.038 0.000 1.107 65 T CA 2.133 64.248 62.100 0.024 0.000 1.118 65 T CB -0.148 68.732 68.868 0.020 0.000 0.889 65 T HN 0.669 8.921 8.240 0.020 0.000 0.506 66 T N -0.689 113.895 114.554 0.049 0.000 3.086 66 T HA 0.083 4.464 4.350 0.051 0.000 0.250 66 T C -0.995 173.757 174.700 0.086 0.000 1.074 66 T CA -1.298 60.838 62.100 0.059 0.000 0.988 66 T CB -0.003 68.897 68.868 0.052 0.000 0.988 66 T HN -0.373 nan 8.240 nan 0.000 0.530 67 A N 2.944 125.825 122.820 0.102 0.000 2.440 67 A HA 0.137 4.763 4.320 0.192 -0.191 0.251 67 A C -0.648 177.048 177.584 0.188 0.000 1.089 67 A CA -0.105 52.028 52.037 0.160 0.000 0.779 67 A CB 0.631 19.696 19.000 0.108 0.000 1.022 67 A HN -0.734 7.298 8.150 0.078 0.164 0.492 68 K N 2.327 122.876 120.400 0.248 0.000 2.482 68 K HA 0.263 4.687 4.320 0.173 0.000 0.251 68 K C -1.659 175.060 176.600 0.199 0.000 0.936 68 K CA -1.643 54.759 56.287 0.191 0.000 0.791 68 K CB 3.618 36.179 32.500 0.102 0.000 1.213 68 K HN 0.254 8.675 8.250 0.285 0.000 0.428 69 L N 4.281 125.548 121.223 0.073 0.000 2.367 69 L HA 0.024 3.968 4.340 -0.660 0.000 0.275 69 L C -0.656 176.123 176.870 -0.151 0.000 1.129 69 L CA 0.264 54.952 54.840 -0.255 0.000 0.839 69 L CB 0.948 42.862 42.059 -0.242 0.000 1.133 69 L HN 0.409 8.700 8.230 0.101 0.000 0.453 70 L N 7.903 129.012 121.223 -0.190 0.000 2.328 70 L HA 0.263 4.572 4.340 -0.051 0.000 0.280 70 L C -1.439 175.379 176.870 -0.088 0.000 1.111 70 L CA -1.302 53.486 54.840 -0.086 0.000 0.909 70 L CB 0.406 42.436 42.059 -0.048 0.000 1.277 70 L HN 0.732 8.770 8.230 -0.320 0.000 0.433 71 S N 6.949 122.609 115.700 -0.066 0.000 2.575 71 S HA -0.273 4.155 4.470 -0.070 0.000 0.295 71 S C 1.487 176.065 174.600 -0.037 0.000 1.267 71 S CA 1.956 60.124 58.200 -0.053 0.000 1.074 71 S CB 0.192 63.371 63.200 -0.035 0.000 0.829 71 S HN 0.428 8.706 8.310 -0.055 0.000 0.497 72 G N 5.809 114.587 108.800 -0.036 0.000 2.184 72 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.264 72 G HA3 -0.310 3.635 3.960 -0.024 0.000 0.264 72 G C -1.742 173.150 174.900 -0.014 0.000 0.975 72 G CA -0.290 44.796 45.100 -0.023 0.000 0.642 72 G HN 0.428 nan 8.290 nan 0.000 0.536 73 A N 2.661 125.475 122.820 -0.011 0.000 2.331 73 A HA 0.609 5.148 4.320 0.022 -0.206 0.283 73 A C -1.501 176.114 177.584 0.051 0.000 1.142 73 A CA -0.617 51.432 52.037 0.020 0.000 0.812 73 A CB 1.459 20.474 19.000 0.024 0.000 1.074 73 A HN -0.448 7.607 8.150 -0.027 0.078 0.497 74 T N -2.354 112.244 114.554 0.074 0.000 2.865 74 T HA 0.761 5.298 4.350 0.118 -0.117 0.294 74 T C -1.688 173.122 174.700 0.183 0.000 1.119 74 T CA -2.001 60.147 62.100 0.079 0.000 1.007 74 T CB 3.529 72.376 68.868 -0.035 0.000 1.225 74 T HN 0.206 8.485 8.240 0.064 0.000 0.515 75 W N -4.097 117.173 121.300 -0.050 0.000 3.118 75 W HA 0.646 5.438 4.660 -0.053 -0.164 0.328 75 W C -2.885 173.577 176.519 -0.096 0.000 1.239 75 W CA -1.877 55.431 57.345 -0.061 0.000 1.176 75 W CB 3.212 32.645 29.460 -0.046 0.000 1.433 75 W HN 0.072 8.093 8.180 -0.265 0.000 0.562 76 S N 1.350 117.058 115.700 0.014 0.000 2.584 76 S HA 0.406 4.751 4.470 -0.475 -0.160 0.280 76 S C -1.770 172.816 174.600 -0.024 0.000 1.162 76 S CA -0.218 57.869 58.200 -0.189 0.000 0.951 76 S CB 2.006 65.084 63.200 -0.205 0.000 1.108 76 S HN -0.129 8.305 8.310 0.206 0.000 0.464 77 I N 4.514 125.050 120.570 -0.056 0.000 2.865 77 I HA 0.427 4.540 4.170 -0.094 0.000 0.302 77 I C -2.834 173.169 176.117 -0.191 0.000 1.140 77 I CA -1.587 59.647 61.300 -0.111 0.000 1.021 77 I CB 4.005 41.940 38.000 -0.109 0.000 1.233 77 I HN 0.742 8.865 8.210 -0.144 0.000 0.427 78 S N 3.141 118.690 115.700 -0.251 0.000 2.547 78 S HA 0.578 5.202 4.470 -0.030 -0.172 0.281 78 S C -1.487 172.985 174.600 -0.213 0.000 1.118 78 S CA -1.520 56.599 58.200 -0.135 0.000 0.947 78 S CB 2.702 65.885 63.200 -0.029 0.000 1.053 78 S HN -0.150 8.002 8.310 -0.264 0.000 0.482 79 Y N 3.933 124.338 120.300 0.174 0.000 2.568 79 Y HA 0.158 4.826 4.550 0.196 0.000 0.327 79 Y C 1.956 177.929 175.900 0.122 0.000 1.163 79 Y CA -0.484 57.725 58.100 0.183 0.000 1.219 79 Y CB 1.245 39.850 38.460 0.242 0.000 1.308 79 Y HN 0.309 8.789 8.280 0.333 0.000 0.503 80 G N 0.277 109.253 108.800 0.294 0.000 2.475 80 G HA2 -0.243 3.793 3.960 0.126 0.000 0.220 80 G HA3 -0.243 3.789 3.960 0.119 0.000 0.220 80 G C 0.458 175.421 174.900 0.106 0.000 1.125 80 G CA 0.865 46.057 45.100 0.153 0.000 0.755 80 G HN 0.213 nan 8.290 nan 0.000 0.565 81 D N -0.144 120.334 120.400 0.129 0.000 2.349 81 D HA 0.038 4.704 4.640 0.042 0.000 0.224 81 D C 1.395 177.735 176.300 0.067 0.000 1.029 81 D CA -1.192 52.850 54.000 0.071 0.000 0.879 81 D CB 0.034 40.861 40.800 0.046 0.000 0.906 81 D HN 0.031 nan 8.370 nan 0.000 0.528 82 G N 1.028 109.892 108.800 0.107 0.000 2.194 82 G HA2 -0.322 3.672 3.960 0.055 0.000 0.236 82 G HA3 -0.322 3.688 3.960 0.084 0.000 0.236 82 G C -0.709 174.260 174.900 0.114 0.000 0.987 82 G CA -0.443 44.709 45.100 0.088 0.000 0.635 82 G HN -0.041 nan 8.290 nan 0.000 0.520 83 S N 1.635 117.428 115.700 0.155 0.000 2.593 83 S HA -0.061 4.476 4.470 0.112 0.000 0.269 83 S C 0.370 175.207 174.600 0.395 0.000 1.334 83 S CA 0.504 58.819 58.200 0.191 0.000 1.015 83 S CB 0.983 64.155 63.200 -0.046 0.000 0.912 83 S HN -0.255 8.386 8.310 0.154 -0.239 0.541 84 S N 1.670 117.619 115.700 0.415 0.000 2.615 84 S HA 0.802 5.446 4.470 0.289 0.000 0.269 84 S C -1.858 172.805 174.600 0.105 0.000 1.161 84 S CA -0.099 58.253 58.200 0.254 0.000 0.817 84 S CB 3.188 66.428 63.200 0.067 0.000 1.131 84 S HN 0.074 nan 8.310 nan 0.000 0.467 85 S N -1.360 114.228 115.700 -0.186 0.000 2.595 85 S HA 0.511 4.850 4.470 -0.404 -0.111 0.270 85 S C -1.751 172.385 174.600 -0.773 0.000 1.145 85 S CA 0.199 58.092 58.200 -0.511 0.000 0.825 85 S CB 3.077 65.681 63.200 -0.994 0.000 1.107 85 S HN 0.105 8.316 8.310 -0.165 0.000 0.461 86 S N -1.964 113.059 115.700 -1.129 0.000 2.611 86 S HA 0.333 3.258 4.470 -2.687 -0.067 0.268 86 S C -1.771 171.905 174.600 -1.540 0.000 1.156 86 S CA -0.355 56.839 58.200 -1.677 0.000 0.817 86 S CB 2.913 65.602 63.200 -0.852 0.000 1.122 86 S HN 0.122 7.917 8.310 -0.858 0.000 0.466 87 G N -1.596 106.222 108.800 -1.636 0.000 2.452 87 G HA2 -0.012 4.064 3.960 -0.232 0.000 0.224 87 G HA3 -0.012 3.715 3.960 -0.389 0.000 0.224 87 G C -2.415 172.333 174.900 -0.253 0.000 1.208 87 G CA 0.816 45.551 45.100 -0.609 0.000 0.946 87 G HN -0.110 6.993 8.290 -1.978 0.000 0.481 88 D N -0.474 120.070 120.400 0.240 0.000 2.621 88 D HA 0.621 5.390 4.640 0.215 0.000 0.255 88 D C -1.217 175.328 176.300 0.408 0.000 1.122 88 D CA -1.232 52.923 54.000 0.257 0.000 1.096 88 D CB 2.220 43.065 40.800 0.074 0.000 1.282 88 D HN -0.097 nan 8.370 nan 0.000 0.619 89 V N -3.180 116.821 119.914 0.146 0.000 2.789 89 V HA 0.372 4.749 4.120 0.218 -0.126 0.311 89 V C -1.428 174.611 176.094 -0.092 0.000 1.073 89 V CA -1.748 60.617 62.300 0.108 0.000 0.921 89 V CB 2.117 33.987 31.823 0.077 0.000 1.009 89 V HN 0.227 8.428 8.190 0.019 0.000 0.426 90 Y N 3.661 124.025 120.300 0.107 0.000 2.570 90 Y HA 0.781 5.531 4.550 0.091 -0.146 0.345 90 Y C -0.595 175.344 175.900 0.065 0.000 1.014 90 Y CA -1.877 56.287 58.100 0.107 0.000 1.063 90 Y CB 4.795 43.365 38.460 0.184 0.000 1.272 90 Y HN 0.799 9.273 8.280 0.325 0.000 0.477 91 T N -0.882 113.803 114.554 0.218 0.000 2.855 91 T HA 0.784 5.403 4.350 0.093 -0.213 0.281 91 T C -0.945 173.839 174.700 0.140 0.000 1.007 91 T CA -2.264 59.910 62.100 0.123 0.000 1.009 91 T CB 2.079 70.989 68.868 0.071 0.000 0.983 91 T HN 0.803 9.088 8.240 0.248 0.104 0.455 92 D N 2.826 123.276 120.400 0.084 0.000 2.692 92 D HA 0.321 5.015 4.640 0.089 0.000 0.290 92 D C -0.489 175.830 176.300 0.031 0.000 1.281 92 D CA -0.252 53.793 54.000 0.075 0.000 0.804 92 D CB 3.492 44.352 40.800 0.099 0.000 1.331 92 D HN 0.449 8.850 8.370 0.052 0.000 0.432 93 T N 3.823 118.396 114.554 0.031 0.000 2.814 93 T HA 0.279 4.644 4.350 0.025 0.000 0.297 93 T C -0.878 173.822 174.700 -0.000 0.000 0.956 93 T CA 0.937 63.050 62.100 0.021 0.000 1.123 93 T CB 0.393 69.277 68.868 0.026 0.000 0.902 93 T HN 0.099 nan 8.240 nan 0.000 0.528 94 V N 7.855 127.780 119.914 0.018 0.000 2.588 94 V HA 0.655 4.918 4.120 -0.068 -0.184 0.304 94 V C -1.519 174.605 176.094 0.049 0.000 1.042 94 V CA -0.997 61.295 62.300 -0.013 0.000 0.877 94 V CB 2.729 34.531 31.823 -0.035 0.000 0.996 94 V HN 0.682 8.901 8.190 0.049 0.000 0.425 95 S N 6.877 122.559 115.700 -0.031 0.000 2.521 95 S HA 0.889 5.653 4.470 0.094 -0.238 0.295 95 S C -1.776 172.766 174.600 -0.096 0.000 1.098 95 S CA -0.902 57.299 58.200 0.001 0.000 0.999 95 S CB 2.907 66.115 63.200 0.012 0.000 1.034 95 S HN 0.985 9.140 8.310 -0.077 0.109 0.483 96 V N 3.828 123.700 119.914 -0.070 0.000 2.443 96 V HA 0.205 4.270 4.120 -0.091 0.000 0.293 96 V C 0.468 176.588 176.094 0.043 0.000 1.021 96 V CA -1.884 60.352 62.300 -0.106 0.000 0.848 96 V CB 1.556 33.167 31.823 -0.354 0.000 0.998 96 V HN 0.592 8.711 8.190 0.059 0.107 0.424 97 G N 7.661 116.500 108.800 0.065 0.000 2.341 97 G HA2 -0.445 3.631 3.960 0.172 0.000 0.292 97 G HA3 -0.445 3.569 3.960 0.089 0.000 0.292 97 G C 0.613 175.582 174.900 0.116 0.000 1.021 97 G CA 0.719 45.887 45.100 0.114 0.000 0.905 97 G HN 0.899 9.208 8.290 0.032 0.000 0.508 98 G N -5.111 103.737 108.800 0.080 0.000 2.194 98 G HA2 -0.356 3.651 3.960 0.078 0.000 0.236 98 G HA3 -0.356 3.637 3.960 0.054 0.000 0.236 98 G C -0.865 174.084 174.900 0.082 0.000 0.987 98 G CA -0.103 45.041 45.100 0.074 0.000 0.635 98 G HN -0.046 8.260 8.290 0.058 0.019 0.520 99 L N 2.194 123.481 121.223 0.107 0.000 2.261 99 L HA 0.255 4.647 4.340 0.087 0.000 0.289 99 L C -1.625 175.316 176.870 0.117 0.000 1.059 99 L CA -0.666 54.240 54.840 0.110 0.000 0.816 99 L CB 0.468 42.605 42.059 0.131 0.000 1.191 99 L HN -0.331 7.768 8.230 0.113 0.199 0.431 100 T N 9.618 124.213 114.554 0.068 0.000 2.829 100 T HA 0.431 5.002 4.350 0.102 -0.160 0.282 100 T C -0.959 173.753 174.700 0.021 0.000 0.990 100 T CA -0.515 61.623 62.100 0.063 0.000 1.028 100 T CB 1.216 70.106 68.868 0.038 0.000 0.951 100 T HN 0.168 8.437 8.240 0.049 0.000 0.460 101 V N 7.415 127.357 119.914 0.046 0.000 2.540 101 V HA 0.306 4.384 4.120 -0.070 0.000 0.302 101 V C -1.216 174.882 176.094 0.007 0.000 1.035 101 V CA -2.296 59.987 62.300 -0.028 0.000 0.873 101 V CB 3.228 34.985 31.823 -0.109 0.000 0.992 101 V HN 0.944 9.202 8.190 0.114 0.000 0.428 102 T N 2.457 117.005 114.554 -0.011 0.000 2.929 102 T HA 0.248 4.606 4.350 0.014 0.000 0.284 102 T C 0.383 175.082 174.700 -0.002 0.000 1.014 102 T CA -1.495 60.606 62.100 0.002 0.000 1.051 102 T CB 1.247 70.116 68.868 0.002 0.000 1.028 102 T HN 0.228 8.450 8.240 -0.030 0.000 0.485 103 G N 1.188 109.995 108.800 0.012 0.000 2.198 103 G HA2 -0.391 3.573 3.960 0.005 0.000 0.260 103 G HA3 -0.391 3.585 3.960 0.026 0.000 0.260 103 G C -0.547 174.358 174.900 0.007 0.000 1.025 103 G CA 0.660 45.768 45.100 0.013 0.000 0.769 103 G HN 0.096 8.398 8.290 0.021 0.000 0.507 104 Q N -0.633 119.174 119.800 0.011 0.000 2.314 104 Q HA -0.063 4.275 4.340 -0.003 0.000 0.258 104 Q C -0.712 175.290 176.000 0.003 0.000 0.954 104 Q CA -1.211 54.597 55.803 0.008 0.000 0.890 104 Q CB 1.433 30.193 28.738 0.036 0.000 1.210 104 Q HN -0.777 7.476 8.270 0.016 0.027 0.410 105 A N 6.227 129.041 122.820 -0.009 0.000 2.451 105 A HA 0.089 4.563 4.320 0.017 -0.144 0.266 105 A C -1.082 176.472 177.584 -0.049 0.000 1.119 105 A CA -0.089 51.940 52.037 -0.014 0.000 0.786 105 A CB 0.295 19.280 19.000 -0.026 0.000 1.061 105 A HN 0.597 8.739 8.150 -0.013 0.000 0.503 106 V N 6.331 126.233 119.914 -0.021 0.000 2.313 106 V HA 0.095 4.127 4.120 -0.147 0.000 0.278 106 V C -1.152 174.941 176.094 -0.002 0.000 1.017 106 V CA -0.844 61.410 62.300 -0.077 0.000 0.823 106 V CB 1.359 33.085 31.823 -0.161 0.000 1.010 106 V HN 1.076 9.181 8.190 0.049 0.114 0.443 107 E N 9.011 129.118 120.200 -0.155 0.000 2.129 107 E HA 0.191 4.588 4.350 -0.121 -0.120 0.283 107 E C -1.244 175.405 176.600 0.083 0.000 1.080 107 E CA -0.320 55.899 56.400 -0.301 0.000 0.867 107 E CB 0.647 29.642 29.700 -1.176 0.000 1.056 107 E HN 0.764 8.992 8.360 -0.220 0.000 0.404 108 S N 5.670 121.641 115.700 0.452 0.000 2.439 108 S HA 0.219 4.962 4.470 0.456 0.000 0.282 108 S C -0.996 173.991 174.600 0.645 0.000 1.170 108 S CA -0.974 57.548 58.200 0.536 0.000 1.054 108 S CB 1.007 64.533 63.200 0.543 0.000 0.956 108 S HN 0.148 8.755 8.310 0.495 0.000 0.490 109 A N 9.073 132.221 122.820 0.546 0.000 2.409 109 A HA 0.187 4.843 4.320 0.278 -0.169 0.267 109 A C -0.626 176.997 177.584 0.065 0.000 1.127 109 A CA -0.422 51.787 52.037 0.287 0.000 0.795 109 A CB 0.472 19.535 19.000 0.106 0.000 1.061 109 A HN 0.196 8.645 8.150 0.499 0.000 0.502 110 K N 2.286 122.638 120.400 -0.079 0.000 2.284 110 K HA 0.063 4.565 4.320 -0.001 -0.183 0.198 110 K C 0.247 176.783 176.600 -0.108 0.000 1.048 110 K CA 1.238 57.483 56.287 -0.070 0.000 0.987 110 K CB 1.676 34.116 32.500 -0.098 0.000 0.800 110 K HN 0.632 8.636 8.250 -0.218 0.115 0.486 111 K N -2.953 117.329 120.400 -0.196 0.000 2.502 111 K HA 0.802 5.201 4.320 -0.110 -0.145 0.257 111 K C -2.178 174.273 176.600 -0.248 0.000 0.938 111 K CA -1.151 55.031 56.287 -0.175 0.000 0.819 111 K CB 4.839 37.241 32.500 -0.163 0.000 1.333 111 K HN -0.647 7.435 8.250 -0.281 0.000 0.434 112 V N -2.927 116.893 119.914 -0.156 0.000 3.007 112 V HA 0.681 4.788 4.120 -0.211 -0.114 0.311 112 V C -1.422 174.724 176.094 0.086 0.000 1.120 112 V CA -2.924 59.309 62.300 -0.111 0.000 0.980 112 V CB 3.842 35.555 31.823 -0.182 0.000 1.033 112 V HN 0.166 8.607 8.190 -0.080 -0.299 0.429 113 S N 3.114 118.957 115.700 0.238 0.000 2.614 113 S HA 0.140 4.679 4.470 0.114 0.000 0.265 113 S C 1.816 176.544 174.600 0.214 0.000 1.303 113 S CA -0.127 58.193 58.200 0.199 0.000 1.000 113 S CB 0.716 64.031 63.200 0.191 0.000 0.935 113 S HN 0.113 8.647 8.310 0.374 0.000 0.551 114 S N 4.258 120.031 115.700 0.123 0.000 2.372 114 S HA -0.209 4.337 4.470 0.127 0.000 0.227 114 S C 1.266 175.923 174.600 0.095 0.000 1.044 114 S CA 2.114 60.377 58.200 0.105 0.000 1.050 114 S CB -0.304 62.932 63.200 0.059 0.000 0.901 114 S HN 0.513 nan 8.310 nan 0.000 0.447 115 S N -0.535 115.172 115.700 0.012 0.000 2.387 115 S HA -0.250 4.357 4.470 -0.037 -0.158 0.230 115 S C 1.185 175.757 174.600 -0.047 0.000 1.035 115 S CA 2.122 60.271 58.200 -0.085 0.000 1.014 115 S CB 0.289 63.350 63.200 -0.231 0.000 0.836 115 S HN 0.035 8.346 8.310 0.001 0.000 0.466 116 F N 1.630 121.719 119.950 0.233 0.000 2.163 116 F HA -0.179 4.547 4.527 0.331 0.000 0.297 116 F C 2.602 178.645 175.800 0.405 0.000 1.094 116 F CA 3.116 61.340 58.000 0.374 0.000 1.290 116 F CB -0.493 38.819 39.000 0.520 0.000 1.017 116 F HN -0.742 7.615 8.300 0.113 0.010 0.483 117 T N 0.520 115.382 114.554 0.514 0.000 2.720 117 T HA -0.264 4.381 4.350 0.491 0.000 0.268 117 T C 1.521 176.343 174.700 0.202 0.000 1.037 117 T CA 2.914 65.240 62.100 0.376 0.000 1.144 117 T CB -0.241 68.788 68.868 0.270 0.000 0.864 117 T HN -0.479 8.032 8.240 0.451 0.000 0.444 118 E N -0.577 119.714 120.200 0.151 0.000 2.268 118 E HA -0.114 4.276 4.350 0.066 0.000 0.195 118 E C -0.194 176.440 176.600 0.057 0.000 0.995 118 E CA 0.197 56.645 56.400 0.079 0.000 0.836 118 E CB -0.021 29.709 29.700 0.050 0.000 0.763 118 E HN 0.043 nan 8.360 nan 0.000 0.491 119 D N -0.968 119.482 120.400 0.084 0.000 2.456 119 D HA 0.152 4.807 4.640 0.024 0.000 0.219 119 D C 1.871 178.182 176.300 0.018 0.000 1.126 119 D CA -1.248 52.783 54.000 0.053 0.000 0.890 119 D CB 0.506 41.350 40.800 0.073 0.000 1.025 119 D HN -0.436 7.877 8.370 0.144 0.143 0.511 120 S N 7.505 123.193 115.700 -0.020 0.000 2.442 120 S HA -0.129 4.279 4.470 -0.105 0.000 0.236 120 S C 1.794 176.345 174.600 -0.083 0.000 1.007 120 S CA 1.664 59.824 58.200 -0.067 0.000 0.965 120 S CB -0.399 62.771 63.200 -0.050 0.000 0.773 120 S HN 0.308 nan 8.310 nan 0.000 0.504 121 T N 0.970 115.494 114.554 -0.050 0.000 3.023 121 T HA -0.076 4.239 4.350 -0.058 0.000 0.266 121 T C -0.249 174.423 174.700 -0.047 0.000 1.093 121 T CA 0.488 62.559 62.100 -0.048 0.000 1.129 121 T CB 0.139 68.985 68.868 -0.036 0.000 0.899 121 T HN -0.047 nan 8.240 nan 0.000 0.491 122 I N 2.195 122.749 120.570 -0.027 0.000 2.312 122 I HA -0.109 4.045 4.170 -0.026 0.000 0.290 122 I C -1.285 174.794 176.117 -0.063 0.000 1.008 122 I CA -0.190 61.106 61.300 -0.007 0.000 1.226 122 I CB 0.970 39.025 38.000 0.091 0.000 1.371 122 I HN -0.813 7.391 8.210 -0.010 0.000 0.468 123 D N 4.623 124.963 120.400 -0.099 0.000 2.339 123 D HA 0.105 4.601 4.640 -0.240 0.000 0.217 123 D C -0.426 175.854 176.300 -0.034 0.000 1.050 123 D CA 0.625 54.565 54.000 -0.101 0.000 0.856 123 D CB 1.655 42.406 40.800 -0.083 0.000 0.922 123 D HN 0.439 8.758 8.370 -0.085 0.000 0.518 124 G N -4.562 104.086 108.800 -0.252 0.000 2.341 124 G HA2 0.159 3.831 3.960 -0.664 0.000 0.293 124 G HA3 0.159 3.255 3.960 -1.439 0.000 0.293 124 G C -3.179 171.297 174.900 -0.706 0.000 1.298 124 G CA 0.142 44.778 45.100 -0.773 0.000 0.868 124 G HN -0.906 7.216 8.290 -0.182 0.059 0.540 125 L N -1.270 119.351 121.223 -1.004 0.000 2.341 125 L HA 0.574 4.859 4.340 -0.315 -0.134 0.267 125 L C 0.190 176.818 176.870 -0.404 0.000 1.009 125 L CA -0.478 54.040 54.840 -0.537 0.000 0.819 125 L CB 2.739 44.557 42.059 -0.401 0.000 1.323 125 L HN 0.417 7.699 8.230 -1.580 0.000 0.425 126 L N 3.449 124.493 121.223 -0.300 0.000 2.388 126 L HA 0.504 4.625 4.340 -0.365 0.000 0.267 126 L C 0.067 176.734 176.870 -0.338 0.000 0.995 126 L CA -0.502 54.085 54.840 -0.421 0.000 0.864 126 L CB 1.042 42.635 42.059 -0.776 0.000 1.216 126 L HN 0.335 nan 8.230 nan 0.000 0.430 127 G N 4.668 113.362 108.800 -0.177 0.000 2.403 127 G HA2 0.412 4.390 3.960 0.030 0.000 0.259 127 G HA3 0.412 4.367 3.960 -0.009 0.000 0.259 127 G C -1.965 172.879 174.900 -0.092 0.000 1.244 127 G CA -0.484 44.584 45.100 -0.055 0.000 0.849 127 G HN 0.384 nan 8.290 nan 0.000 0.532 128 L N 0.338 121.537 121.223 -0.039 0.000 3.229 128 L HA 0.269 4.593 4.340 -0.026 0.000 0.286 128 L C -1.414 175.615 176.870 0.265 0.000 1.239 128 L CA -0.869 53.953 54.840 -0.029 0.000 1.035 128 L CB -0.032 41.808 42.059 -0.365 0.000 1.408 128 L HN 0.441 8.596 8.230 0.027 0.092 0.593 129 A N -0.277 122.695 122.820 0.252 0.000 2.301 129 A HA 0.146 4.728 4.320 0.437 0.000 0.287 129 A C -1.156 176.406 177.584 -0.038 0.000 1.274 129 A CA -0.713 51.480 52.037 0.261 0.000 0.865 129 A CB 1.452 20.663 19.000 0.351 0.000 1.324 129 A HN -0.311 7.951 8.150 0.186 0.000 0.508 130 F N -3.775 116.200 119.950 0.042 0.000 2.429 130 F HA -0.004 4.547 4.527 0.040 0.000 0.348 130 F C 2.067 177.867 175.800 -0.001 0.000 1.109 130 F CA 0.828 58.816 58.000 -0.020 0.000 1.232 130 F CB 1.037 39.952 39.000 -0.141 0.000 1.157 130 F HN -0.368 8.058 8.300 0.211 0.000 0.564 131 S N 1.799 117.599 115.700 0.167 0.000 2.440 131 S HA -0.341 4.171 4.470 0.070 0.000 0.240 131 S C 2.068 176.704 174.600 0.060 0.000 1.014 131 S CA 4.392 62.645 58.200 0.088 0.000 0.980 131 S CB 0.101 63.337 63.200 0.061 0.000 0.775 131 S HN 0.748 9.176 8.310 0.198 0.000 0.499 132 T N 1.497 116.089 114.554 0.062 0.000 2.977 132 T HA -0.209 4.145 4.350 0.008 0.000 0.271 132 T C 0.716 175.412 174.700 -0.005 0.000 1.105 132 T CA 1.817 63.925 62.100 0.013 0.000 1.116 132 T CB -0.579 68.279 68.868 -0.016 0.000 0.878 132 T HN 0.142 8.402 8.240 0.108 0.044 0.509 133 L N -3.669 117.556 121.223 0.003 0.000 2.567 133 L HA 0.009 4.326 4.340 -0.038 0.000 0.225 133 L C -0.015 176.866 176.870 0.019 0.000 1.119 133 L CA -0.305 54.526 54.840 -0.014 0.000 0.871 133 L CB -0.250 41.786 42.059 -0.038 0.000 1.036 133 L HN -0.626 7.575 8.230 0.035 0.050 0.459 134 N N -0.474 118.243 118.700 0.029 0.000 2.412 134 N HA -0.228 4.753 4.740 0.040 -0.217 0.254 134 N C 1.205 176.737 175.510 0.037 0.000 1.232 134 N CA 1.144 54.214 53.050 0.032 0.000 0.880 134 N CB 1.163 39.664 38.487 0.023 0.000 1.076 134 N HN -0.557 7.668 8.380 0.030 0.173 0.458 135 T N 0.812 115.402 114.554 0.059 0.000 3.144 135 T HA -0.031 4.353 4.350 0.057 0.000 0.249 135 T C -0.353 174.423 174.700 0.126 0.000 1.089 135 T CA -0.012 62.141 62.100 0.089 0.000 0.989 135 T CB 0.583 69.524 68.868 0.122 0.000 0.992 135 T HN 0.005 8.755 8.240 0.059 -0.475 0.540 136 V N 2.924 122.900 119.914 0.104 0.000 2.637 136 V HA 0.133 4.570 4.120 0.205 -0.194 0.296 136 V C -0.660 175.478 176.094 0.073 0.000 1.046 136 V CA 1.001 63.372 62.300 0.118 0.000 1.066 136 V CB 0.031 31.897 31.823 0.071 0.000 0.968 136 V HN -0.479 7.693 8.190 0.065 0.057 0.483 137 S N 5.384 121.127 115.700 0.071 0.000 2.568 137 S HA 0.616 5.102 4.470 0.028 0.000 0.293 137 S C -1.619 172.998 174.600 0.028 0.000 1.089 137 S CA -3.985 54.236 58.200 0.037 0.000 0.945 137 S CB 1.942 65.157 63.200 0.025 0.000 1.077 137 S HN 0.624 8.994 8.310 0.099 0.000 0.485 138 P HA 0.133 4.558 4.420 0.007 0.000 0.227 138 P C -0.308 176.997 177.300 0.009 0.000 1.161 138 P CA 1.086 64.190 63.100 0.008 0.000 0.788 138 P CB 0.223 31.924 31.700 0.001 0.000 0.822 139 T N 1.625 116.185 114.554 0.010 0.000 2.779 139 T HA 0.144 4.497 4.350 0.005 0.000 0.280 139 T C -1.210 173.498 174.700 0.013 0.000 0.987 139 T CA -0.765 61.339 62.100 0.008 0.000 0.966 139 T CB 1.008 69.878 68.868 0.003 0.000 0.933 139 T HN -0.427 7.820 8.240 0.012 0.000 0.442 140 Q N 5.392 125.198 119.800 0.011 0.000 2.392 140 Q HA -0.091 4.411 4.340 0.021 -0.149 0.262 140 Q C -1.311 174.693 176.000 0.007 0.000 1.003 140 Q CA 1.013 56.824 55.803 0.013 0.000 0.888 140 Q CB 0.932 29.677 28.738 0.012 0.000 1.260 140 Q HN 0.223 8.497 8.270 0.008 0.000 0.435 141 Q N 0.273 120.076 119.800 0.005 0.000 2.266 141 Q HA 0.155 4.492 4.340 -0.004 0.000 0.261 141 Q C -0.837 175.161 176.000 -0.004 0.000 0.985 141 Q CA -1.480 54.321 55.803 -0.004 0.000 0.873 141 Q CB 2.112 30.842 28.738 -0.013 0.000 1.306 141 Q HN 0.144 8.419 8.270 0.008 0.000 0.447 142 K N 1.363 121.757 120.400 -0.010 0.000 2.258 142 K HA -0.057 4.264 4.320 0.002 0.000 0.264 142 K C 0.877 177.472 176.600 -0.008 0.000 1.007 142 K CA 0.290 56.571 56.287 -0.010 0.000 0.941 142 K CB 0.657 33.139 32.500 -0.029 0.000 0.966 142 K HN 0.234 8.476 8.250 -0.013 0.000 0.480 143 T N -0.857 113.702 114.554 0.008 0.000 2.788 143 T HA -0.040 4.317 4.350 0.012 0.000 0.287 143 T C -0.106 174.613 174.700 0.031 0.000 1.007 143 T CA -0.472 61.644 62.100 0.027 0.000 1.005 143 T CB 1.328 70.235 68.868 0.065 0.000 1.012 143 T HN -0.361 7.889 8.240 0.016 0.000 0.530 144 F N 1.686 121.566 119.950 -0.118 0.000 2.126 144 F HA -0.344 4.097 4.527 -0.145 0.000 0.299 144 F C 0.669 176.437 175.800 -0.053 0.000 1.096 144 F CA 3.808 61.718 58.000 -0.150 0.000 1.255 144 F CB 0.485 39.312 39.000 -0.288 0.000 0.997 144 F HN 0.410 8.783 8.300 0.121 0.000 0.479 145 F N -1.275 118.589 119.950 -0.144 0.000 2.102 145 F HA -0.446 3.961 4.527 -0.201 0.000 0.298 145 F C 0.783 176.531 175.800 -0.087 0.000 1.105 145 F CA 2.429 60.367 58.000 -0.103 0.000 1.239 145 F CB -0.134 38.907 39.000 0.068 0.000 0.991 145 F HN -0.047 8.412 8.300 0.265 0.000 0.474 146 D N -0.728 119.555 120.400 -0.195 0.000 2.149 146 D HA -0.258 4.148 4.640 -0.390 0.000 0.198 146 D C 2.063 178.223 176.300 -0.233 0.000 0.990 146 D CA 2.183 56.030 54.000 -0.255 0.000 0.839 146 D CB -0.061 40.678 40.800 -0.101 0.000 0.948 146 D HN -0.399 7.967 8.370 -0.007 0.000 0.460 147 N N -0.676 117.894 118.700 -0.218 0.000 2.270 147 N HA -0.133 4.516 4.740 -0.152 0.000 0.181 147 N C 1.322 176.677 175.510 -0.258 0.000 1.016 147 N CA 0.784 53.709 53.050 -0.209 0.000 0.870 147 N CB -0.021 38.351 38.487 -0.191 0.000 0.979 147 N HN 0.042 nan 8.380 nan 0.000 0.431 148 A N 0.270 122.869 122.820 -0.368 0.000 2.123 148 A HA 0.000 4.154 4.320 -0.277 0.000 0.214 148 A C 1.676 179.156 177.584 -0.174 0.000 1.152 148 A CA 1.246 53.092 52.037 -0.318 0.000 0.728 148 A CB -0.130 18.581 19.000 -0.480 0.000 0.814 148 A HN 0.061 7.834 8.150 -0.436 0.115 0.464 149 K N 0.863 121.131 120.400 -0.220 0.000 2.089 149 K HA -0.303 3.951 4.320 -0.109 0.000 0.210 149 K C 1.666 178.221 176.600 -0.076 0.000 1.048 149 K CA 1.933 58.120 56.287 -0.167 0.000 0.926 149 K CB -0.289 32.056 32.500 -0.260 0.000 0.714 149 K HN 0.249 nan 8.250 nan 0.000 0.448 150 A N -0.668 122.103 122.820 -0.081 0.000 2.019 150 A HA -0.205 4.094 4.320 -0.035 0.000 0.219 150 A C 1.344 178.914 177.584 -0.024 0.000 1.164 150 A CA 1.437 53.447 52.037 -0.046 0.000 0.644 150 A CB -0.282 18.688 19.000 -0.050 0.000 0.805 150 A HN 0.261 8.331 8.150 -0.111 0.013 0.449 151 S N -1.670 114.013 115.700 -0.028 0.000 2.483 151 S HA 0.058 4.529 4.470 0.001 0.000 0.221 151 S C 0.236 174.856 174.600 0.034 0.000 1.030 151 S CA 0.251 58.449 58.200 -0.004 0.000 0.925 151 S CB 0.431 63.619 63.200 -0.020 0.000 0.795 151 S HN -0.164 nan 8.310 nan 0.000 0.511 152 L N 3.457 124.713 121.223 0.056 0.000 2.506 152 L HA -0.268 4.356 4.340 0.143 -0.199 0.281 152 L C 0.236 177.180 176.870 0.122 0.000 1.228 152 L CA 0.406 55.322 54.840 0.127 0.000 0.850 152 L CB 0.409 42.587 42.059 0.198 0.000 1.110 152 L HN -0.411 7.836 8.230 0.028 0.000 0.496 153 D N 0.568 121.058 120.400 0.151 0.000 2.219 153 D HA -0.138 4.559 4.640 0.096 0.000 0.205 153 D C -0.254 176.130 176.300 0.139 0.000 0.970 153 D CA 2.558 56.637 54.000 0.131 0.000 0.851 153 D CB 0.567 41.450 40.800 0.139 0.000 0.943 153 D HN 0.056 8.538 8.370 0.187 0.000 0.488 154 S N -4.359 111.448 115.700 0.178 0.000 2.535 154 S HA 0.308 4.856 4.470 0.131 0.000 0.272 154 S C -2.340 172.390 174.600 0.217 0.000 1.149 154 S CA -2.535 55.767 58.200 0.169 0.000 0.888 154 S CB 1.656 64.959 63.200 0.171 0.000 1.110 154 S HN -0.773 7.632 8.310 0.213 0.033 0.463 155 P HA 0.138 4.725 4.420 0.278 0.000 0.226 155 P C -2.455 175.123 177.300 0.464 0.000 1.783 155 P CA -0.206 63.059 63.100 0.275 0.000 0.980 155 P CB -1.674 30.120 31.700 0.157 0.000 1.967 156 V N 0.084 120.277 119.914 0.466 0.000 3.159 156 V HA 0.651 5.112 4.120 0.287 -0.169 0.308 156 V C -2.159 174.037 176.094 0.169 0.000 1.190 156 V CA -1.444 61.024 62.300 0.280 0.000 1.037 156 V CB 5.081 36.971 31.823 0.112 0.000 1.060 156 V HN 0.059 8.439 8.190 0.430 0.068 0.437 157 F N -0.797 118.967 119.950 -0.310 0.000 2.619 157 F HA 1.057 5.437 4.527 -0.488 -0.146 0.308 157 F C -2.457 173.050 175.800 -0.489 0.000 1.097 157 F CA -2.201 55.436 58.000 -0.604 0.000 0.953 157 F CB 4.024 42.320 39.000 -1.174 0.000 1.287 157 F HN 0.296 8.311 8.300 -0.474 0.000 0.446 158 T N -0.624 113.712 114.554 -0.363 0.000 2.908 158 T HA 0.796 4.955 4.350 -0.584 -0.159 0.290 158 T C -1.386 173.091 174.700 -0.371 0.000 1.034 158 T CA -3.118 58.680 62.100 -0.503 0.000 1.010 158 T CB 2.928 71.415 68.868 -0.635 0.000 1.068 158 T HN 0.754 8.696 8.240 -0.317 0.109 0.481 159 A N 0.527 123.054 122.820 -0.489 0.000 2.304 159 A HA 0.317 4.199 4.320 -0.729 0.000 0.314 159 A C -2.654 174.600 177.584 -0.549 0.000 1.187 159 A CA -1.459 50.269 52.037 -0.515 0.000 0.810 159 A CB 3.211 22.072 19.000 -0.232 0.000 1.183 159 A HN 0.864 8.632 8.150 -0.637 0.000 0.487 160 D N 5.435 125.541 120.400 -0.490 0.000 2.443 160 D HA 0.426 4.971 4.640 -0.160 0.000 0.281 160 D C -1.581 174.551 176.300 -0.280 0.000 1.210 160 D CA -1.058 52.803 54.000 -0.232 0.000 0.875 160 D CB 1.351 42.147 40.800 -0.006 0.000 1.125 160 D HN -0.038 7.943 8.370 -0.649 0.000 0.503 161 L N 1.485 122.513 121.223 -0.326 0.000 2.349 161 L HA 0.105 4.133 4.340 -0.520 0.000 0.275 161 L C -0.555 176.225 176.870 -0.150 0.000 1.115 161 L CA -0.389 54.202 54.840 -0.415 0.000 0.820 161 L CB 1.313 42.995 42.059 -0.628 0.000 1.135 161 L HN 0.197 8.252 8.230 -0.293 0.000 0.445 162 G N 0.198 108.971 108.800 -0.045 0.000 2.451 162 G HA2 -0.004 4.284 3.960 0.092 0.000 0.303 162 G HA3 -0.004 4.001 3.960 0.074 0.000 0.303 162 G C -2.700 172.272 174.900 0.119 0.000 1.166 162 G CA -1.599 43.549 45.100 0.079 0.000 0.884 162 G HN 0.079 8.331 8.290 -0.064 0.000 0.514 163 Y N 1.602 121.831 120.300 -0.118 0.000 2.454 163 Y HA 0.020 4.421 4.550 -0.470 -0.134 0.345 163 Y C 0.522 176.298 175.900 -0.207 0.000 0.970 163 Y CA -1.696 56.178 58.100 -0.376 0.000 1.204 163 Y CB -0.816 37.267 38.460 -0.628 0.000 1.122 163 Y HN 0.097 8.466 8.280 0.149 0.000 0.514 164 H N 4.715 123.549 119.070 -0.394 0.000 2.713 164 H HA -0.314 4.072 4.556 -0.283 0.000 0.311 164 H C -1.482 173.742 175.328 -0.174 0.000 1.175 164 H CA 0.062 55.891 56.048 -0.365 0.000 1.143 164 H CB -2.209 27.209 29.762 -0.574 0.000 1.434 164 H HN 0.413 nan 8.280 nan 0.000 0.418 165 A N -2.736 120.095 122.820 0.019 0.000 2.601 165 A HA 0.227 4.564 4.320 0.028 0.000 0.291 165 A C -2.845 174.787 177.584 0.081 0.000 1.075 165 A CA -1.619 50.445 52.037 0.045 0.000 0.671 165 A CB 1.770 20.802 19.000 0.054 0.000 1.277 165 A HN -0.423 7.737 8.150 0.032 0.010 0.417 166 P HA 0.258 4.862 4.420 0.084 -0.133 0.271 166 P C -0.640 176.687 177.300 0.046 0.000 1.233 166 P CA -0.472 62.665 63.100 0.062 0.000 0.789 166 P CB 0.576 32.298 31.700 0.036 0.000 0.951 167 G N -1.118 107.689 108.800 0.011 0.000 2.975 167 G HA2 0.275 4.251 3.960 -0.139 0.000 0.291 167 G HA3 0.275 4.216 3.960 -0.033 0.000 0.291 167 G C -0.982 173.863 174.900 -0.092 0.000 1.334 167 G CA 0.616 45.677 45.100 -0.065 0.000 0.843 167 G HN 0.267 8.572 8.290 0.024 0.000 0.548 168 T N 1.904 116.357 114.554 -0.169 0.000 2.916 168 T HA 0.695 5.011 4.350 -0.057 0.000 0.305 168 T C -2.108 172.425 174.700 -0.278 0.000 1.119 168 T CA -0.031 61.995 62.100 -0.124 0.000 1.008 168 T CB 2.697 71.559 68.868 -0.010 0.000 1.129 168 T HN -0.209 nan 8.240 nan 0.000 0.480 169 Y N 3.279 123.541 120.300 -0.064 0.000 2.326 169 Y HA 0.424 5.079 4.550 -0.161 -0.201 0.331 169 Y C -1.507 174.382 175.900 -0.019 0.000 0.962 169 Y CA -1.457 56.588 58.100 -0.092 0.000 1.167 169 Y CB 2.026 40.456 38.460 -0.051 0.000 1.148 169 Y HN 0.595 8.934 8.280 0.098 0.000 0.463 170 N N 2.986 121.675 118.700 -0.018 0.000 2.361 170 N HA 0.621 5.667 4.740 0.253 -0.154 0.302 170 N C -1.572 173.849 175.510 -0.148 0.000 1.074 170 N CA -0.848 52.190 53.050 -0.020 0.000 0.850 170 N CB 3.577 41.831 38.487 -0.387 0.000 1.228 170 N HN -0.008 8.296 8.380 -0.126 0.000 0.491 171 F N 0.494 120.588 119.950 0.240 0.000 2.493 171 F HA 0.225 5.035 4.527 0.276 -0.118 0.329 171 F C 0.341 176.358 175.800 0.362 0.000 1.126 171 F CA -0.983 57.192 58.000 0.291 0.000 0.937 171 F CB 2.421 41.607 39.000 0.310 0.000 1.146 171 F HN 0.843 9.500 8.300 0.594 0.000 0.442 172 G N 3.311 112.383 108.800 0.453 0.000 2.195 172 G HA2 -0.430 3.799 3.960 0.449 0.000 0.246 172 G HA3 -0.430 4.012 3.960 0.372 -0.259 0.246 172 G C -1.889 173.287 174.900 0.460 0.000 0.984 172 G CA 0.691 46.050 45.100 0.432 0.000 0.633 172 G HN 0.809 9.219 8.290 0.383 0.110 0.525 173 F N -3.212 116.846 119.950 0.180 0.000 2.693 173 F HA 0.361 4.973 4.527 0.143 0.000 0.309 173 F C -1.532 174.370 175.800 0.170 0.000 1.129 173 F CA -2.911 55.182 58.000 0.155 0.000 0.948 173 F CB 0.957 40.040 39.000 0.138 0.000 1.315 173 F HN -0.769 7.590 8.300 0.188 0.054 0.447 174 I N 2.878 123.527 120.570 0.132 0.000 2.328 174 I HA 0.162 4.346 4.170 0.024 0.000 0.287 174 I C -1.575 174.646 176.117 0.174 0.000 1.012 174 I CA -0.739 60.624 61.300 0.106 0.000 1.195 174 I CB 1.126 39.243 38.000 0.196 0.000 1.350 174 I HN 0.078 nan 8.210 nan 0.000 0.464 175 D N 7.838 128.279 120.400 0.069 0.000 2.348 175 D HA -0.040 4.771 4.640 0.285 0.000 0.259 175 D C 0.947 177.229 176.300 -0.031 0.000 1.296 175 D CA -0.520 53.554 54.000 0.124 0.000 0.931 175 D CB 0.425 41.285 40.800 0.101 0.000 1.067 175 D HN 0.365 8.716 8.370 -0.032 0.000 0.503 176 T N 4.263 118.799 114.554 -0.030 0.000 3.098 176 T HA -0.173 3.969 4.350 -0.348 0.000 0.266 176 T C 1.228 175.606 174.700 -0.536 0.000 1.145 176 T CA 2.086 64.014 62.100 -0.286 0.000 1.092 176 T CB -0.161 68.622 68.868 -0.141 0.000 0.908 176 T HN 0.115 8.395 8.240 0.066 0.000 0.526 177 T N -2.130 112.235 114.554 -0.315 0.000 3.086 177 T HA 0.024 4.182 4.350 -0.321 0.000 0.250 177 T C 0.026 174.553 174.700 -0.288 0.000 1.074 177 T CA 0.154 62.087 62.100 -0.277 0.000 0.988 177 T CB -0.189 68.601 68.868 -0.130 0.000 0.988 177 T HN -0.115 8.265 8.240 -0.178 -0.247 0.530 178 A N 1.568 124.175 122.820 -0.355 0.000 2.178 178 A HA -0.007 4.227 4.320 -0.143 0.000 0.211 178 A C -1.364 176.060 177.584 -0.267 0.000 1.157 178 A CA 0.852 52.728 52.037 -0.268 0.000 0.780 178 A CB 0.709 19.568 19.000 -0.234 0.000 0.828 178 A HN -0.435 7.413 8.150 -0.409 0.056 0.476 179 Y N -7.275 112.765 120.300 -0.433 0.000 2.638 179 Y HA 0.251 4.680 4.550 -0.202 0.000 0.339 179 Y C -1.674 174.109 175.900 -0.196 0.000 1.084 179 Y CA -2.950 54.962 58.100 -0.314 0.000 1.068 179 Y CB 2.240 40.446 38.460 -0.424 0.000 1.294 179 Y HN -1.200 6.526 8.280 -0.848 0.046 0.480 180 T N 1.810 116.378 114.554 0.024 0.000 2.912 180 T HA 0.276 4.540 4.350 -0.142 0.000 0.288 180 T C -0.190 174.552 174.700 0.070 0.000 1.030 180 T CA -1.822 60.258 62.100 -0.033 0.000 1.020 180 T CB 2.868 71.714 68.868 -0.036 0.000 1.056 180 T HN 0.222 8.540 8.240 0.130 0.000 0.480 181 G N 5.589 114.399 108.800 0.016 0.000 2.539 181 G HA2 -0.376 3.598 3.960 0.024 0.000 0.256 181 G HA3 -0.376 3.586 3.960 0.003 0.000 0.256 181 G C -1.890 173.082 174.900 0.121 0.000 1.233 181 G CA 0.383 45.505 45.100 0.037 0.000 0.936 181 G HN 0.158 8.425 8.290 -0.039 0.000 0.571 182 S N -0.649 115.100 115.700 0.081 0.000 2.671 182 S HA 0.169 4.786 4.470 0.246 0.000 0.299 182 S C -0.885 173.674 174.600 -0.069 0.000 1.116 182 S CA -1.844 56.407 58.200 0.085 0.000 0.912 182 S CB 2.785 66.009 63.200 0.040 0.000 1.130 182 S HN -0.198 8.127 8.310 0.024 0.000 0.501 183 I N 1.475 121.929 120.570 -0.193 0.000 2.395 183 I HA -0.002 4.073 4.170 -0.407 -0.149 0.289 183 I C 0.820 176.707 176.117 -0.383 0.000 1.023 183 I CA -0.474 60.578 61.300 -0.414 0.000 1.350 183 I CB 0.710 38.327 38.000 -0.639 0.000 1.409 183 I HN 0.238 8.385 8.210 -0.105 0.000 0.507 184 T N 10.537 124.870 114.554 -0.369 0.000 2.771 184 T HA 0.359 4.617 4.350 -0.153 0.000 0.281 184 T C -1.765 172.744 174.700 -0.319 0.000 0.982 184 T CA -0.534 61.424 62.100 -0.237 0.000 0.978 184 T CB 0.474 69.268 68.868 -0.123 0.000 0.930 184 T HN 0.034 nan 8.240 nan 0.000 0.447 185 Y N 5.442 125.718 120.300 -0.040 0.000 2.352 185 Y HA 0.495 5.195 4.550 -0.089 -0.203 0.326 185 Y C -0.086 175.817 175.900 0.005 0.000 1.166 185 Y CA -0.789 57.284 58.100 -0.044 0.000 1.182 185 Y CB 2.145 40.580 38.460 -0.042 0.000 1.216 185 Y HN 0.456 8.786 8.280 0.083 0.000 0.474 186 T N 1.055 115.721 114.554 0.188 0.000 2.909 186 T HA 0.233 4.688 4.350 0.175 0.000 0.299 186 T C -1.847 172.972 174.700 0.199 0.000 1.073 186 T CA -2.658 59.552 62.100 0.183 0.000 0.999 186 T CB 3.273 72.265 68.868 0.207 0.000 1.098 186 T HN 0.645 8.993 8.240 0.180 0.000 0.477 187 A N 5.829 128.768 122.820 0.197 0.000 2.483 187 A HA -0.129 4.283 4.320 0.154 0.000 0.238 187 A C -1.530 176.198 177.584 0.239 0.000 1.070 187 A CA 0.720 52.866 52.037 0.182 0.000 0.770 187 A CB 0.593 19.678 19.000 0.141 0.000 1.008 187 A HN 0.358 8.620 8.150 0.187 0.000 0.497 188 V N 1.345 121.384 119.914 0.209 0.000 2.555 188 V HA 0.401 4.921 4.120 0.333 -0.201 0.302 188 V C 0.563 176.728 176.094 0.119 0.000 1.038 188 V CA -0.777 61.669 62.300 0.242 0.000 0.887 188 V CB 1.754 33.758 31.823 0.302 0.000 0.991 188 V HN -0.126 8.161 8.190 0.161 0.000 0.434 189 S N 6.024 121.801 115.700 0.128 0.000 2.442 189 S HA 0.448 4.913 4.470 -0.009 0.000 0.297 189 S C 0.994 175.563 174.600 -0.052 0.000 1.131 189 S CA -0.659 57.563 58.200 0.036 0.000 1.092 189 S CB 0.802 64.050 63.200 0.080 0.000 0.998 189 S HN -0.089 nan 8.310 nan 0.000 0.478 190 T N 6.820 121.243 114.554 -0.219 0.000 3.145 190 T HA 0.496 4.599 4.350 -0.412 0.000 0.255 190 T C 2.437 176.995 174.700 -0.237 0.000 1.039 190 T CA -0.578 61.271 62.100 -0.418 0.000 0.928 190 T CB 0.520 68.892 68.868 -0.826 0.000 1.029 190 T HN 0.345 nan 8.240 nan 0.000 0.554 191 K N 3.048 123.380 120.400 -0.113 0.000 2.113 191 K HA -0.163 4.106 4.320 -0.086 0.000 0.208 191 K C 1.113 177.679 176.600 -0.058 0.000 1.047 191 K CA 1.727 57.973 56.287 -0.067 0.000 0.928 191 K CB 0.184 32.673 32.500 -0.017 0.000 0.716 191 K HN 0.389 nan 8.250 nan 0.000 0.446 192 Q N -4.372 115.411 119.800 -0.028 0.000 2.282 192 Q HA 0.118 4.421 4.340 -0.063 0.000 0.206 192 Q C -0.229 175.594 176.000 -0.295 0.000 0.878 192 Q CA -0.319 55.446 55.803 -0.062 0.000 0.944 192 Q CB 1.081 29.902 28.738 0.138 0.000 1.100 192 Q HN 0.018 8.280 8.270 0.014 0.016 0.509 193 G N -1.906 106.763 108.800 -0.218 0.000 2.176 193 G HA2 -0.444 3.347 3.960 -0.281 0.000 0.253 193 G HA3 -0.444 3.454 3.960 -0.103 0.000 0.253 193 G C -1.306 173.566 174.900 -0.048 0.000 0.979 193 G CA 0.634 45.614 45.100 -0.200 0.000 0.641 193 G HN -0.117 7.874 8.290 -0.162 0.201 0.530 194 F N -2.267 117.828 119.950 0.242 0.000 2.461 194 F HA 0.283 5.046 4.527 0.394 0.000 0.332 194 F C 0.625 176.668 175.800 0.406 0.000 1.073 194 F CA -1.834 56.378 58.000 0.353 0.000 1.017 194 F CB 2.230 41.426 39.000 0.327 0.000 1.301 194 F HN -0.800 7.473 8.300 0.064 0.066 0.492 195 W N 0.416 122.165 121.300 0.748 0.000 1.664 195 W HA 0.037 5.133 4.660 0.728 0.000 0.428 195 W C -1.519 175.339 176.519 0.564 0.000 0.726 195 W CA -0.618 57.112 57.345 0.641 0.000 1.774 195 W CB -1.051 28.741 29.460 0.552 0.000 1.801 195 W HN 0.874 9.665 8.180 1.020 0.000 0.243 196 E N 3.671 124.248 120.200 0.629 0.000 2.227 196 E HA 0.605 5.460 4.350 0.546 -0.177 0.282 196 E C -1.093 175.829 176.600 0.538 0.000 1.015 196 E CA -0.910 55.803 56.400 0.521 0.000 0.823 196 E CB 2.654 32.576 29.700 0.369 0.000 1.081 196 E HN -0.186 8.431 8.360 0.514 0.052 0.396 197 W N 2.690 124.121 121.300 0.219 0.000 3.018 197 W HA 0.600 5.353 4.660 0.154 0.000 0.352 197 W C -2.494 174.105 176.519 0.132 0.000 1.230 197 W CA -2.218 55.225 57.345 0.164 0.000 1.162 197 W CB 2.713 32.270 29.460 0.161 0.000 1.483 197 W HN 0.969 9.357 8.180 0.346 0.000 0.584 198 T N 1.763 116.384 114.554 0.112 0.000 2.791 198 T HA 0.330 4.663 4.350 -0.300 -0.162 0.288 198 T C 0.481 175.098 174.700 -0.137 0.000 0.999 198 T CA -0.157 61.871 62.100 -0.119 0.000 0.952 198 T CB 0.281 69.166 68.868 0.029 0.000 0.938 198 T HN 0.374 8.851 8.240 0.394 0.000 0.444 199 S N 5.025 120.431 115.700 -0.490 0.000 2.580 199 S HA 0.299 4.815 4.470 0.076 0.000 0.274 199 S C 1.940 176.582 174.600 0.070 0.000 1.329 199 S CA -0.761 57.315 58.200 -0.207 0.000 1.036 199 S CB 0.909 63.964 63.200 -0.242 0.000 0.919 199 S HN 0.049 nan 8.310 nan 0.000 0.515 200 T N 4.302 118.982 114.554 0.211 0.000 3.113 200 T HA 0.189 4.636 4.350 0.161 0.000 0.256 200 T C 0.314 175.177 174.700 0.271 0.000 1.131 200 T CA -0.270 61.971 62.100 0.235 0.000 1.074 200 T CB 0.109 69.127 68.868 0.249 0.000 0.944 200 T HN 0.260 nan 8.240 nan 0.000 0.516 201 G N 0.274 109.214 108.800 0.233 0.000 2.352 201 G HA2 0.050 3.748 3.960 -0.652 0.000 0.283 201 G HA3 0.050 4.115 3.960 -0.045 -0.133 0.283 201 G C -3.484 171.314 174.900 -0.171 0.000 1.308 201 G CA 0.330 45.334 45.100 -0.160 0.000 0.892 201 G HN -0.736 7.669 8.290 0.281 0.053 0.504 202 Y N -4.410 115.366 120.300 -0.874 0.000 2.689 202 Y HA 1.007 5.562 4.550 -0.284 -0.176 0.333 202 Y C -3.117 172.411 175.900 -0.620 0.000 1.208 202 Y CA -2.234 55.528 58.100 -0.564 0.000 1.055 202 Y CB 2.918 41.143 38.460 -0.392 0.000 1.304 202 Y HN -0.065 7.451 8.280 -1.273 0.000 0.455 203 A N -2.851 119.685 122.820 -0.474 0.000 2.549 203 A HA 0.513 4.645 4.320 -0.511 -0.117 0.297 203 A C -2.799 174.637 177.584 -0.246 0.000 1.061 203 A CA -1.338 50.485 52.037 -0.356 0.000 0.690 203 A CB 4.098 23.035 19.000 -0.105 0.000 1.287 203 A HN 0.436 8.291 8.150 -0.491 0.000 0.402 204 V N 1.963 121.821 119.914 -0.094 0.000 2.384 204 V HA 0.457 4.641 4.120 0.107 0.000 0.287 204 V C 1.275 177.358 176.094 -0.019 0.000 1.020 204 V CA -1.588 60.735 62.300 0.038 0.000 0.850 204 V CB 0.914 32.805 31.823 0.114 0.000 0.987 204 V HN 0.454 8.570 8.190 -0.124 0.000 0.436 205 G N 9.067 117.869 108.800 0.003 0.000 2.651 205 G HA2 -0.420 3.510 3.960 -0.049 0.000 0.315 205 G HA3 -0.420 3.529 3.960 -0.018 0.000 0.315 205 G C -0.173 174.700 174.900 -0.045 0.000 1.258 205 G CA 1.644 46.726 45.100 -0.030 0.000 1.002 205 G HN 0.406 8.638 8.290 0.069 0.100 0.551 206 S N 2.176 117.847 115.700 -0.049 0.000 2.614 206 S HA -0.005 4.435 4.470 -0.050 0.000 0.230 206 S C 0.102 174.672 174.600 -0.050 0.000 0.952 206 S CA -0.202 57.969 58.200 -0.048 0.000 0.949 206 S CB -0.445 62.730 63.200 -0.043 0.000 0.786 206 S HN 0.112 8.392 8.310 -0.050 0.000 0.478 207 G N 1.818 110.584 108.800 -0.057 0.000 2.535 207 G HA2 0.082 4.000 3.960 -0.070 0.000 0.282 207 G HA3 0.082 4.009 3.960 -0.055 0.000 0.282 207 G C -0.846 174.012 174.900 -0.069 0.000 1.350 207 G CA -0.656 44.406 45.100 -0.063 0.000 1.039 207 G HN -0.394 7.769 8.290 -0.059 0.092 0.509 208 T N -1.808 112.697 114.554 -0.081 0.000 2.918 208 T HA -0.106 4.223 4.350 -0.036 0.000 0.302 208 T C -0.015 174.612 174.700 -0.121 0.000 1.045 208 T CA -0.120 61.935 62.100 -0.074 0.000 1.114 208 T CB 0.334 69.156 68.868 -0.077 0.000 0.965 208 T HN -0.312 7.879 8.240 -0.083 0.000 0.540 209 F N 7.109 126.933 119.950 -0.209 0.000 2.438 209 F HA 0.221 4.538 4.527 -0.349 0.000 0.356 209 F C -0.813 174.827 175.800 -0.266 0.000 1.099 209 F CA -1.004 56.840 58.000 -0.260 0.000 1.185 209 F CB 1.644 40.533 39.000 -0.186 0.000 1.115 209 F HN 0.063 nan 8.300 nan 0.000 0.526 210 K N 8.028 127.854 120.400 -0.958 0.000 2.263 210 K HA 0.268 4.368 4.320 -0.367 0.000 0.272 210 K C -1.209 174.972 176.600 -0.698 0.000 1.033 210 K CA -1.776 54.106 56.287 -0.676 0.000 0.884 210 K CB 0.859 32.926 32.500 -0.721 0.000 1.107 210 K HN 0.735 8.178 8.250 -1.345 0.000 0.460 211 S N 4.952 120.494 115.700 -0.264 0.000 2.430 211 S HA 0.253 4.854 4.470 -0.066 -0.170 0.282 211 S C -0.028 174.536 174.600 -0.060 0.000 1.186 211 S CA 0.122 58.279 58.200 -0.072 0.000 1.060 211 S CB 0.327 63.579 63.200 0.087 0.000 0.966 211 S HN 0.367 8.591 8.310 -0.144 0.000 0.501 212 T N 5.376 119.907 114.554 -0.038 0.000 3.193 212 T HA 0.169 4.530 4.350 0.018 0.000 0.332 212 T C -1.536 173.188 174.700 0.040 0.000 1.208 212 T CA -0.464 61.645 62.100 0.015 0.000 1.080 212 T CB 1.967 70.857 68.868 0.038 0.000 1.180 212 T HN -0.382 7.826 8.240 -0.053 0.000 0.469 213 S N 7.388 123.109 115.700 0.035 0.000 2.516 213 S HA 0.222 4.913 4.470 0.036 -0.199 0.282 213 S C -0.059 174.543 174.600 0.004 0.000 1.286 213 S CA 0.912 59.128 58.200 0.026 0.000 1.066 213 S CB -0.009 63.205 63.200 0.025 0.000 0.884 213 S HN 0.277 8.605 8.310 0.031 0.000 0.491 214 I N 6.401 126.958 120.570 -0.022 0.000 2.437 214 I HA 0.145 4.289 4.170 -0.044 0.000 0.279 214 I C -1.413 174.632 176.117 -0.120 0.000 1.028 214 I CA -0.756 60.514 61.300 -0.050 0.000 1.142 214 I CB 1.738 39.731 38.000 -0.012 0.000 1.266 214 I HN 0.325 8.518 8.210 -0.029 0.000 0.461 215 D N 7.877 128.224 120.400 -0.089 0.000 2.312 215 D HA 0.218 4.943 4.640 -0.158 -0.180 0.252 215 D C -0.590 175.655 176.300 -0.092 0.000 1.150 215 D CA -0.192 53.750 54.000 -0.098 0.000 0.870 215 D CB 1.448 42.233 40.800 -0.024 0.000 1.153 215 D HN 0.317 8.653 8.370 -0.057 0.000 0.457 216 G N 2.181 110.905 108.800 -0.126 0.000 2.663 216 G HA2 0.746 4.755 3.960 0.087 0.000 0.299 216 G HA3 0.746 4.778 3.960 -0.004 -0.074 0.299 216 G C -3.025 171.959 174.900 0.141 0.000 1.372 216 G CA -0.134 44.972 45.100 0.011 0.000 0.781 216 G HN 0.534 8.664 8.290 -0.266 0.000 0.491 217 I N -6.287 114.451 120.570 0.279 0.000 2.603 217 I HA 0.899 5.573 4.170 0.571 -0.162 0.300 217 I C -2.371 174.109 176.117 0.604 0.000 1.017 217 I CA -3.154 58.401 61.300 0.424 0.000 1.098 217 I CB 3.969 42.051 38.000 0.136 0.000 1.279 217 I HN 0.143 8.473 8.210 0.200 0.000 0.437 218 A N 3.066 126.297 122.820 0.685 0.000 2.316 218 A HA 0.246 5.075 4.320 0.616 -0.140 0.311 218 A C -1.338 176.539 177.584 0.489 0.000 1.339 218 A CA -1.192 51.186 52.037 0.568 0.000 0.960 218 A CB 0.673 19.867 19.000 0.323 0.000 1.152 218 A HN 0.164 8.757 8.150 0.738 0.000 0.547 219 D N 6.083 126.719 120.400 0.394 0.000 2.440 219 D HA 0.424 5.274 4.640 0.350 0.000 0.252 219 D C 1.443 177.906 176.300 0.272 0.000 1.180 219 D CA -1.796 52.397 54.000 0.321 0.000 0.894 219 D CB 1.967 42.920 40.800 0.255 0.000 1.111 219 D HN -0.243 8.362 8.370 0.392 0.000 0.544 220 T N 3.657 118.363 114.554 0.254 0.000 2.977 220 T HA -0.017 4.580 4.350 0.210 -0.120 0.271 220 T C 1.149 175.990 174.700 0.235 0.000 1.105 220 T CA 2.283 64.519 62.100 0.227 0.000 1.116 220 T CB -0.007 68.999 68.868 0.230 0.000 0.878 220 T HN 0.374 8.765 8.240 0.253 0.000 0.509 221 G N -0.048 108.886 108.800 0.223 0.000 3.141 221 G HA2 0.073 4.351 3.960 0.193 0.000 0.218 221 G HA3 0.073 4.156 3.960 0.204 0.000 0.218 221 G C -0.791 174.225 174.900 0.194 0.000 1.170 221 G CA -0.301 44.922 45.100 0.204 0.000 0.769 221 G HN -0.383 8.273 8.290 0.229 -0.228 0.546 222 T N 2.402 117.079 114.554 0.205 0.000 2.807 222 T HA 0.297 4.759 4.350 0.187 0.000 0.279 222 T C -0.386 174.418 174.700 0.173 0.000 0.993 222 T CA -0.425 61.793 62.100 0.197 0.000 0.970 222 T CB 2.721 71.723 68.868 0.223 0.000 0.950 222 T HN -0.679 7.614 8.240 0.216 0.077 0.441 223 T N 7.966 122.602 114.554 0.135 0.000 2.701 223 T HA -0.170 4.429 4.350 0.161 -0.152 0.263 223 T C -0.158 174.516 174.700 -0.044 0.000 1.040 223 T CA 3.898 66.044 62.100 0.078 0.000 1.147 223 T CB 0.312 69.192 68.868 0.020 0.000 0.865 223 T HN 0.477 8.805 8.240 0.146 0.000 0.426 224 L N -3.304 117.800 121.223 -0.198 0.000 2.510 224 L HA 0.092 4.242 4.340 -0.317 0.000 0.252 224 L C -1.383 175.209 176.870 -0.464 0.000 1.121 224 L CA -0.946 53.639 54.840 -0.424 0.000 0.803 224 L CB 1.560 43.201 42.059 -0.697 0.000 1.349 224 L HN -0.789 7.362 8.230 -0.131 0.000 0.488 225 L N -1.116 119.777 121.223 -0.550 0.000 2.277 225 L HA 0.466 4.726 4.340 -0.388 -0.154 0.284 225 L C -2.043 174.452 176.870 -0.625 0.000 1.028 225 L CA -1.699 52.839 54.840 -0.504 0.000 0.835 225 L CB 1.281 43.072 42.059 -0.447 0.000 1.215 225 L HN -0.093 7.813 8.230 -0.540 0.000 0.425 226 Y N 6.649 126.764 120.300 -0.308 0.000 2.353 226 Y HA 0.747 5.422 4.550 -0.217 -0.256 0.340 226 Y C -0.459 175.223 175.900 -0.363 0.000 0.972 226 Y CA -1.302 56.641 58.100 -0.263 0.000 1.157 226 Y CB 0.564 38.922 38.460 -0.169 0.000 1.157 226 Y HN 0.501 8.624 8.280 -0.263 0.000 0.495 227 L N 2.463 123.562 121.223 -0.206 0.000 2.283 227 L HA 0.452 4.606 4.340 -0.310 0.000 0.259 227 L C -2.298 174.478 176.870 -0.158 0.000 1.027 227 L CA -3.154 51.521 54.840 -0.275 0.000 0.828 227 L CB 2.155 43.973 42.059 -0.402 0.000 1.380 227 L HN 0.526 8.660 8.230 -0.160 0.000 0.425 228 P HA -0.016 4.367 4.420 -0.063 0.000 0.265 228 P C 0.333 177.595 177.300 -0.064 0.000 1.187 228 P CA 0.378 63.424 63.100 -0.091 0.000 0.766 228 P CB 0.274 31.918 31.700 -0.093 0.000 0.820 229 A N 3.917 126.730 122.820 -0.011 0.000 1.927 229 A HA -0.451 3.908 4.320 0.067 0.000 0.220 229 A C 1.618 179.222 177.584 0.033 0.000 1.185 229 A CA 3.667 55.726 52.037 0.036 0.000 0.639 229 A CB -0.700 18.331 19.000 0.051 0.000 0.820 229 A HN 0.587 8.732 8.150 -0.009 0.000 0.451 230 T N -2.647 111.912 114.554 0.008 0.000 2.821 230 T HA -0.286 4.091 4.350 0.045 0.000 0.267 230 T C 1.594 176.286 174.700 -0.013 0.000 1.046 230 T CA 3.110 65.220 62.100 0.018 0.000 1.139 230 T CB -0.540 68.342 68.868 0.022 0.000 0.871 230 T HN -0.054 8.171 8.240 -0.003 0.013 0.454 231 V N 2.077 121.922 119.914 -0.115 0.000 2.323 231 V HA -0.356 3.584 4.120 -0.300 0.000 0.244 231 V C 2.018 178.003 176.094 -0.182 0.000 1.041 231 V CA 3.853 65.975 62.300 -0.297 0.000 1.025 231 V CB -0.397 31.098 31.823 -0.546 0.000 0.656 231 V HN -0.535 7.497 8.190 -0.116 0.088 0.451 232 V N -0.158 119.671 119.914 -0.142 0.000 2.343 232 V HA -0.527 3.458 4.120 -0.225 0.000 0.247 232 V C 1.881 177.956 176.094 -0.032 0.000 1.051 232 V CA 4.121 66.355 62.300 -0.111 0.000 1.036 232 V CB -0.983 30.828 31.823 -0.021 0.000 0.654 232 V HN -0.133 7.980 8.190 -0.128 0.000 0.451 233 S N -0.521 115.205 115.700 0.044 0.000 2.368 233 S HA -0.368 4.180 4.470 0.129 0.000 0.225 233 S C 1.002 175.643 174.600 0.069 0.000 1.030 233 S CA 3.472 61.733 58.200 0.103 0.000 0.999 233 S CB 0.005 63.290 63.200 0.140 0.000 0.844 233 S HN -0.261 8.079 8.310 0.050 0.000 0.459 234 A N -0.691 122.167 122.820 0.063 0.000 1.972 234 A HA -0.181 4.180 4.320 0.068 0.000 0.219 234 A C 1.065 178.673 177.584 0.040 0.000 1.169 234 A CA 2.407 54.494 52.037 0.083 0.000 0.635 234 A CB -0.157 18.947 19.000 0.175 0.000 0.810 234 A HN -0.657 7.446 8.150 0.052 0.078 0.446 235 Y N -0.821 119.396 120.300 -0.139 0.000 2.130 235 Y HA -0.305 4.144 4.550 -0.169 0.000 0.287 235 Y C 2.050 177.687 175.900 -0.438 0.000 1.124 235 Y CA 3.688 61.596 58.100 -0.320 0.000 1.118 235 Y CB 0.457 38.579 38.460 -0.563 0.000 0.994 235 Y HN -0.818 7.382 8.280 0.059 0.115 0.497 236 W N -0.756 120.415 121.300 -0.215 0.000 2.525 236 W HA -0.324 4.103 4.660 -0.390 0.000 0.259 236 W C 3.003 179.411 176.519 -0.185 0.000 1.253 236 W CA 1.393 58.564 57.345 -0.290 0.000 1.262 236 W CB -1.203 28.012 29.460 -0.409 0.000 1.122 236 W HN -0.127 7.916 8.180 -0.230 0.000 0.607 237 A N 0.612 123.439 122.820 0.013 0.000 2.067 237 A HA -0.066 4.303 4.320 0.083 0.000 0.219 237 A C 0.823 178.382 177.584 -0.042 0.000 1.158 237 A CA 1.252 53.303 52.037 0.024 0.000 0.661 237 A CB -0.673 18.342 19.000 0.024 0.000 0.801 237 A HN -0.087 nan 8.150 nan 0.000 0.452 238 Q N -3.857 115.846 119.800 -0.163 0.000 2.320 238 Q HA 0.050 4.323 4.340 -0.112 0.000 0.201 238 Q C -0.696 175.197 176.000 -0.179 0.000 0.910 238 Q CA -0.700 54.989 55.803 -0.189 0.000 0.946 238 Q CB 0.658 29.226 28.738 -0.283 0.000 1.062 238 Q HN -0.321 7.641 8.270 -0.260 0.151 0.503 239 V N 0.797 120.648 119.914 -0.105 0.000 2.325 239 V HA 0.078 4.173 4.120 -0.041 0.000 0.280 239 V C -0.296 175.852 176.094 0.090 0.000 1.016 239 V CA -1.437 60.860 62.300 -0.006 0.000 0.818 239 V CB 0.131 31.996 31.823 0.070 0.000 1.019 239 V HN -0.636 7.326 8.190 -0.062 0.191 0.434 240 S N 7.594 123.335 115.700 0.068 0.000 2.387 240 S HA -0.297 4.212 4.470 0.064 0.000 0.230 240 S C 0.876 175.539 174.600 0.106 0.000 1.035 240 S CA 2.638 60.884 58.200 0.077 0.000 1.014 240 S CB 0.233 63.467 63.200 0.057 0.000 0.836 240 S HN 0.259 8.593 8.310 0.040 0.000 0.466 241 G N 1.392 110.279 108.800 0.145 0.000 3.088 241 G HA2 0.054 4.108 3.960 0.156 0.000 0.217 241 G HA3 0.054 4.080 3.960 0.110 0.000 0.217 241 G C -0.098 174.909 174.900 0.179 0.000 1.159 241 G CA -0.725 44.464 45.100 0.149 0.000 0.760 241 G HN 0.105 8.474 8.290 0.164 0.019 0.550 242 A N 2.534 125.491 122.820 0.229 0.000 2.425 242 A HA 0.555 5.007 4.320 0.221 0.000 0.249 242 A C -1.038 176.647 177.584 0.168 0.000 1.084 242 A CA -0.442 51.734 52.037 0.231 0.000 0.781 242 A CB 1.058 20.276 19.000 0.362 0.000 1.019 242 A HN -0.461 nan 8.150 nan 0.000 0.490 243 K N 0.482 120.939 120.400 0.095 0.000 2.556 243 K HA 0.220 4.602 4.320 0.103 0.000 0.274 243 K C -2.303 174.208 176.600 -0.149 0.000 0.966 243 K CA -1.226 55.083 56.287 0.035 0.000 0.865 243 K CB 2.663 35.167 32.500 0.008 0.000 1.444 243 K HN 0.309 8.585 8.250 0.044 0.000 0.433 244 S N 0.392 115.896 115.700 -0.326 0.000 2.465 244 S HA 0.104 4.039 4.470 -0.892 0.000 0.279 244 S C -0.642 173.785 174.600 -0.288 0.000 1.201 244 S CA -0.780 57.047 58.200 -0.621 0.000 1.053 244 S CB 0.337 63.101 63.200 -0.726 0.000 0.953 244 S HN 0.265 8.459 8.310 -0.193 0.000 0.488 245 S N 5.659 121.226 115.700 -0.222 0.000 2.442 245 S HA 0.279 4.694 4.470 -0.091 0.000 0.297 245 S C 1.400 175.953 174.600 -0.079 0.000 1.131 245 S CA -0.397 57.741 58.200 -0.103 0.000 1.092 245 S CB 0.607 63.781 63.200 -0.043 0.000 0.998 245 S HN 0.198 8.240 8.310 -0.267 0.109 0.478 246 S N 8.972 124.635 115.700 -0.061 0.000 2.395 246 S HA -0.052 4.387 4.470 -0.052 0.000 0.225 246 S C 1.622 176.209 174.600 -0.022 0.000 1.027 246 S CA 0.785 58.959 58.200 -0.044 0.000 0.965 246 S CB 0.032 63.209 63.200 -0.039 0.000 0.812 246 S HN 0.435 nan 8.310 nan 0.000 0.482 247 S N 2.440 118.129 115.700 -0.018 0.000 2.368 247 S HA -0.149 4.313 4.470 -0.013 0.000 0.224 247 S C 1.642 176.239 174.600 -0.005 0.000 1.029 247 S CA 2.239 60.432 58.200 -0.012 0.000 0.988 247 S CB 0.063 63.255 63.200 -0.013 0.000 0.838 247 S HN 0.309 8.606 8.310 -0.023 0.000 0.462 248 V N 2.267 122.187 119.914 0.010 0.000 2.667 248 V HA 0.003 4.114 4.120 -0.014 0.000 0.252 248 V C 1.627 177.754 176.094 0.056 0.000 1.065 248 V CA 1.918 64.234 62.300 0.026 0.000 1.083 248 V CB -0.902 30.969 31.823 0.079 0.000 0.692 248 V HN 0.338 nan 8.190 nan 0.000 0.468 249 G N -1.258 107.589 108.800 0.078 0.000 2.148 249 G HA2 -0.164 3.854 3.960 0.097 0.000 0.203 249 G HA3 -0.164 3.826 3.960 0.050 0.000 0.203 249 G C -1.223 173.789 174.900 0.186 0.000 0.993 249 G CA -0.630 44.533 45.100 0.104 0.000 0.661 249 G HN 0.101 nan 8.290 nan 0.000 0.518 250 G N -2.907 105.986 108.800 0.154 0.000 2.325 250 G HA2 0.140 4.255 3.960 0.122 0.000 0.295 250 G HA3 0.140 4.046 3.960 -0.090 0.000 0.295 250 G C -2.281 172.490 174.900 -0.214 0.000 1.274 250 G CA 0.075 45.182 45.100 0.012 0.000 0.857 250 G HN -0.692 7.670 8.290 0.119 0.000 0.499 251 Y N 0.605 120.665 120.300 -0.400 0.000 2.425 251 Y HA 0.336 4.818 4.550 -0.438 -0.195 0.331 251 Y C 0.178 175.714 175.900 -0.607 0.000 1.157 251 Y CA 2.002 59.721 58.100 -0.634 0.000 1.372 251 Y CB 0.899 38.592 38.460 -1.277 0.000 1.253 251 Y HN 0.020 8.606 8.280 -0.137 -0.388 0.536 252 V N -3.366 116.410 119.914 -0.231 0.000 3.040 252 V HA 1.141 5.349 4.120 -0.074 -0.132 0.312 252 V C -1.999 174.114 176.094 0.032 0.000 1.115 252 V CA -3.283 58.966 62.300 -0.086 0.000 0.998 252 V CB 4.030 35.841 31.823 -0.020 0.000 1.042 252 V HN 0.603 8.674 8.190 -0.200 0.000 0.433 253 F N -3.944 115.972 119.950 -0.055 0.000 2.713 253 F HA 0.680 5.221 4.527 0.023 0.000 0.311 253 F C -3.281 172.565 175.800 0.076 0.000 1.141 253 F CA -3.103 54.915 58.000 0.031 0.000 0.939 253 F CB 0.564 39.637 39.000 0.122 0.000 1.325 253 F HN 0.641 8.683 8.300 -0.429 0.000 0.453 254 P HA 0.291 4.834 4.420 -0.052 -0.153 0.267 254 P C 1.497 178.802 177.300 0.009 0.000 1.209 254 P CA -0.051 63.067 63.100 0.030 0.000 0.763 254 P CB -0.363 31.414 31.700 0.130 0.000 0.816 255 c N 5.919 124.444 118.600 -0.125 0.000 2.403 255 c HA -0.158 4.331 4.570 -0.136 0.000 0.279 255 c C 1.207 175.380 174.090 0.137 0.000 1.269 255 c CA 0.547 56.851 56.329 -0.042 0.000 1.774 255 c CB -0.856 41.624 42.510 -0.051 0.000 1.993 255 c HN 0.356 nan 8.230 nan 0.000 0.496 256 S N -0.766 115.004 115.700 0.117 0.000 2.474 256 S HA -0.174 4.364 4.470 0.113 0.000 0.235 256 S C 0.276 174.979 174.600 0.171 0.000 0.997 256 S CA 0.636 58.911 58.200 0.126 0.000 0.949 256 S CB 0.207 63.460 63.200 0.087 0.000 0.766 256 S HN -0.095 8.236 8.310 0.079 0.027 0.517 257 A N 3.923 126.894 122.820 0.252 0.000 2.483 257 A HA -0.050 4.372 4.320 0.171 0.000 0.238 257 A C -0.475 177.233 177.584 0.208 0.000 1.070 257 A CA 0.886 53.070 52.037 0.245 0.000 0.770 257 A CB 0.820 20.023 19.000 0.338 0.000 1.008 257 A HN -0.515 7.647 8.150 0.296 0.166 0.497 258 T N 2.537 117.164 114.554 0.121 0.000 2.781 258 T HA 0.045 4.463 4.350 0.115 0.000 0.305 258 T C -0.457 174.260 174.700 0.028 0.000 1.001 258 T CA -0.207 61.944 62.100 0.085 0.000 0.950 258 T CB -0.169 68.734 68.868 0.059 0.000 0.955 258 T HN 0.004 8.304 8.240 0.100 0.000 0.471 259 L N 7.133 128.363 121.223 0.012 0.000 2.417 259 L HA 0.328 4.578 4.340 -0.151 0.000 0.268 259 L C -0.865 175.972 176.870 -0.054 0.000 1.158 259 L CA -2.024 52.770 54.840 -0.077 0.000 0.819 259 L CB -0.656 41.351 42.059 -0.086 0.000 1.112 259 L HN 0.196 8.465 8.230 0.064 0.000 0.458 260 P HA 0.147 4.540 4.420 -0.045 0.000 0.276 260 P C -1.374 175.971 177.300 0.074 0.000 1.252 260 P CA -1.213 61.852 63.100 -0.059 0.000 0.802 260 P CB 0.610 32.216 31.700 -0.156 0.000 1.035 261 S N -1.614 114.118 115.700 0.055 0.000 2.624 261 S HA 0.071 4.722 4.470 0.056 -0.147 0.263 261 S C -1.138 173.583 174.600 0.202 0.000 1.287 261 S CA 0.126 58.369 58.200 0.073 0.000 0.990 261 S CB 1.548 64.741 63.200 -0.013 0.000 0.950 261 S HN -0.102 8.214 8.310 0.009 0.000 0.561 262 F N 1.092 121.043 119.950 0.001 0.000 2.539 262 F HA 0.601 5.317 4.527 0.095 -0.132 0.318 262 F C -1.439 174.403 175.800 0.070 0.000 1.135 262 F CA -1.255 56.761 58.000 0.027 0.000 0.915 262 F CB 4.180 43.091 39.000 -0.147 0.000 1.176 262 F HN 0.113 8.508 8.300 0.159 0.000 0.440 263 T N 9.535 123.850 114.554 -0.398 0.000 2.824 263 T HA 0.806 5.292 4.350 -0.108 -0.200 0.280 263 T C -1.091 173.514 174.700 -0.157 0.000 0.995 263 T CA -1.389 60.588 62.100 -0.204 0.000 1.009 263 T CB 1.338 70.130 68.868 -0.126 0.000 0.955 263 T HN 0.727 8.595 8.240 -0.621 0.000 0.452 264 F N 2.411 122.381 119.950 0.032 0.000 2.563 264 F HA 0.829 5.616 4.527 0.166 -0.160 0.316 264 F C -1.877 174.029 175.800 0.177 0.000 1.076 264 F CA -3.307 54.800 58.000 0.178 0.000 0.921 264 F CB 3.201 42.426 39.000 0.376 0.000 1.209 264 F HN 0.613 8.734 8.300 -0.297 0.000 0.462 265 G N -0.299 108.777 108.800 0.459 0.000 2.377 265 G HA2 0.453 4.677 3.960 0.439 0.000 0.299 265 G HA3 0.453 4.575 3.960 0.025 -0.147 0.299 265 G C -1.790 173.257 174.900 0.245 0.000 1.150 265 G CA -1.376 43.889 45.100 0.273 0.000 0.847 265 G HN 0.645 9.272 8.290 0.563 0.000 0.501 266 V N 5.056 124.998 119.914 0.048 0.000 2.340 266 V HA 0.167 4.443 4.120 0.261 0.000 0.277 266 V C -0.168 175.945 176.094 0.033 0.000 1.017 266 V CA -1.458 60.873 62.300 0.050 0.000 0.820 266 V CB -0.067 31.637 31.823 -0.197 0.000 1.028 266 V HN 0.008 8.053 8.190 -0.065 0.106 0.436 267 G N 6.338 115.201 108.800 0.104 0.000 2.591 267 G HA2 -0.421 3.568 3.960 0.048 0.000 0.298 267 G HA3 -0.421 3.593 3.960 0.091 0.000 0.298 267 G C 0.806 175.706 174.900 -0.001 0.000 1.195 267 G CA 1.338 46.475 45.100 0.062 0.000 0.989 267 G HN 0.054 8.453 8.290 0.182 0.000 0.551 268 S N 2.071 117.747 115.700 -0.041 0.000 2.558 268 S HA 0.091 4.489 4.470 -0.120 0.000 0.217 268 S C 0.983 175.488 174.600 -0.159 0.000 0.975 268 S CA 0.548 58.688 58.200 -0.100 0.000 0.912 268 S CB 0.185 63.341 63.200 -0.074 0.000 0.776 268 S HN 0.111 8.407 8.310 -0.024 0.000 0.526 269 A N 2.279 125.015 122.820 -0.139 0.000 2.287 269 A HA 0.155 4.370 4.320 -0.176 0.000 0.273 269 A C -1.605 175.836 177.584 -0.239 0.000 1.091 269 A CA -0.131 51.801 52.037 -0.176 0.000 0.817 269 A CB 1.069 19.980 19.000 -0.149 0.000 1.069 269 A HN -0.351 nan 8.150 nan 0.000 0.492 270 R N -1.484 118.856 120.500 -0.266 0.000 2.575 270 R HA 0.450 4.737 4.340 -0.318 -0.138 0.293 270 R C -1.538 174.548 176.300 -0.356 0.000 0.983 270 R CA -1.327 54.584 56.100 -0.314 0.000 0.887 270 R CB 2.370 32.488 30.300 -0.302 0.000 1.184 270 R HN 0.164 8.295 8.270 -0.231 0.000 0.445 271 I N 5.257 125.490 120.570 -0.562 0.000 2.362 271 I HA 0.153 4.088 4.170 -0.390 0.000 0.289 271 I C -1.579 174.245 176.117 -0.489 0.000 0.994 271 I CA -2.536 58.385 61.300 -0.631 0.000 1.158 271 I CB 1.340 38.655 38.000 -1.141 0.000 1.315 271 I HN 0.728 8.541 8.210 -0.661 0.000 0.451 272 V N 7.691 127.446 119.914 -0.265 0.000 2.370 272 V HA 0.159 4.315 4.120 -0.136 -0.119 0.279 272 V C 0.578 176.596 176.094 -0.127 0.000 1.029 272 V CA -0.761 61.441 62.300 -0.163 0.000 0.870 272 V CB 0.195 31.931 31.823 -0.145 0.000 0.984 272 V HN 0.341 8.391 8.190 -0.233 0.000 0.451 273 I N 9.313 129.863 120.570 -0.033 0.000 2.304 273 I HA 0.374 4.430 4.170 -0.190 0.000 0.291 273 I C -2.101 173.887 176.117 -0.216 0.000 1.018 273 I CA -2.723 58.525 61.300 -0.086 0.000 1.260 273 I CB 0.135 38.213 38.000 0.129 0.000 1.390 273 I HN 0.138 nan 8.210 nan 0.000 0.475 274 P HA -0.011 4.267 4.420 -0.236 0.000 0.269 274 P C 0.555 177.731 177.300 -0.206 0.000 1.209 274 P CA -0.003 62.859 63.100 -0.397 0.000 0.776 274 P CB 0.438 31.765 31.700 -0.621 0.000 0.876 275 G N 1.244 110.002 108.800 -0.070 0.000 2.469 275 G HA2 -0.458 3.739 3.960 0.025 0.000 0.220 275 G HA3 -0.458 3.635 3.960 0.042 -0.108 0.220 275 G C 1.037 175.989 174.900 0.087 0.000 1.136 275 G CA 2.369 47.481 45.100 0.020 0.000 0.759 275 G HN 0.693 8.939 8.290 -0.073 0.000 0.562 276 D N 0.451 120.914 120.400 0.104 0.000 2.221 276 D HA -0.252 4.544 4.640 0.260 0.000 0.204 276 D C 0.942 177.437 176.300 0.325 0.000 0.982 276 D CA 2.566 56.703 54.000 0.230 0.000 0.857 276 D CB -0.825 40.115 40.800 0.233 0.000 0.934 276 D HN 0.200 8.580 8.370 0.036 0.012 0.475 277 Y N -3.984 116.254 120.300 -0.104 0.000 2.352 277 Y HA -0.195 4.371 4.550 0.026 0.000 0.292 277 Y C 1.466 177.449 175.900 0.139 0.000 1.136 277 Y CA 0.589 58.665 58.100 -0.039 0.000 1.227 277 Y CB -0.408 37.977 38.460 -0.124 0.000 0.991 277 Y HN -0.631 7.664 8.280 0.239 0.129 0.545 278 I N -1.868 118.855 120.570 0.255 0.000 2.928 278 I HA -0.249 4.007 4.170 0.144 0.000 0.266 278 I C 0.673 176.998 176.117 0.347 0.000 1.234 278 I CA 1.009 62.415 61.300 0.176 0.000 1.483 278 I CB -0.259 37.719 38.000 -0.036 0.000 1.097 278 I HN -0.758 7.426 8.210 0.206 0.150 0.455 279 D N 0.772 121.427 120.400 0.426 0.000 2.402 279 D HA 0.001 5.146 4.640 0.841 0.000 0.235 279 D C -0.277 176.366 176.300 0.572 0.000 1.226 279 D CA -0.636 53.730 54.000 0.610 0.000 0.918 279 D CB -0.446 40.690 40.800 0.559 0.000 1.043 279 D HN -0.368 nan 8.370 nan 0.000 0.506 280 F N 6.821 127.018 119.950 0.412 0.000 2.146 280 F HA -0.310 4.402 4.527 0.308 0.000 0.298 280 F C 0.187 176.158 175.800 0.284 0.000 1.096 280 F CA 0.855 59.057 58.000 0.337 0.000 1.275 280 F CB 0.858 40.080 39.000 0.370 0.000 1.008 280 F HN -0.096 8.652 8.300 0.747 0.000 0.480 281 G N -2.981 105.951 108.800 0.221 0.000 2.352 281 G HA2 -0.021 3.853 3.960 -0.144 0.000 0.302 281 G HA3 -0.021 3.961 3.960 0.037 0.000 0.302 281 G C -3.425 171.504 174.900 0.048 0.000 1.370 281 G CA -0.641 44.473 45.100 0.023 0.000 0.918 281 G HN -0.667 nan 8.290 nan 0.000 0.610 282 P HA 0.220 4.780 4.420 -0.049 -0.170 0.268 282 P C -0.139 177.158 177.300 -0.005 0.000 1.205 282 P CA -0.703 62.380 63.100 -0.028 0.000 0.771 282 P CB 0.772 32.446 31.700 -0.043 0.000 0.858 283 I N -1.008 119.563 120.570 0.002 0.000 2.361 283 I HA -0.257 3.924 4.170 0.018 0.000 0.251 283 I C -0.120 175.979 176.117 -0.029 0.000 1.133 283 I CA 2.177 63.479 61.300 0.003 0.000 1.413 283 I CB 0.286 38.292 38.000 0.010 0.000 1.073 283 I HN 0.510 8.710 8.210 -0.016 0.000 0.424 284 S N -4.408 111.273 115.700 -0.032 0.000 2.537 284 S HA 0.238 4.683 4.470 -0.041 0.000 0.270 284 S C -1.351 173.226 174.600 -0.038 0.000 1.142 284 S CA -1.464 56.714 58.200 -0.037 0.000 0.870 284 S CB 2.339 65.520 63.200 -0.032 0.000 1.112 284 S HN -0.698 7.571 8.310 -0.030 0.024 0.466 285 T N 4.171 118.700 114.554 -0.041 0.000 2.866 285 T HA -0.233 4.089 4.350 -0.046 0.000 0.293 285 T C 1.108 175.788 174.700 -0.033 0.000 1.005 285 T CA 2.797 64.872 62.100 -0.041 0.000 1.162 285 T CB -0.233 68.609 68.868 -0.042 0.000 0.968 285 T HN 0.375 8.590 8.240 -0.042 0.000 0.530 286 G N 5.164 113.944 108.800 -0.032 0.000 2.195 286 G HA2 -0.294 3.651 3.960 -0.024 0.000 0.246 286 G HA3 -0.294 3.651 3.960 -0.024 0.000 0.246 286 G C -0.977 173.909 174.900 -0.024 0.000 0.984 286 G CA -0.368 44.717 45.100 -0.026 0.000 0.633 286 G HN 0.475 8.744 8.290 -0.036 0.000 0.525 287 S N 0.564 116.247 115.700 -0.029 0.000 2.585 287 S HA 0.117 4.572 4.470 -0.025 0.000 0.273 287 S C 0.461 175.040 174.600 -0.035 0.000 1.339 287 S CA -1.416 56.766 58.200 -0.030 0.000 1.028 287 S CB 0.948 64.128 63.200 -0.033 0.000 0.906 287 S HN -0.362 7.848 8.310 -0.032 0.081 0.528 288 S N 3.001 118.680 115.700 -0.034 0.000 2.575 288 S HA 0.050 4.501 4.470 -0.032 0.000 0.215 288 S C -0.564 173.994 174.600 -0.069 0.000 0.966 288 S CA 1.043 59.222 58.200 -0.036 0.000 0.911 288 S CB 0.456 63.645 63.200 -0.018 0.000 0.780 288 S HN 0.188 8.481 8.310 -0.029 0.000 0.514 289 S N 2.614 118.265 115.700 -0.083 0.000 2.451 289 S HA 0.307 4.791 4.470 -0.174 -0.118 0.301 289 S C -1.397 173.094 174.600 -0.180 0.000 1.116 289 S CA -0.035 58.085 58.200 -0.133 0.000 1.093 289 S CB 1.829 64.984 63.200 -0.074 0.000 1.017 289 S HN -0.463 7.739 8.310 -0.061 0.072 0.482 290 c N 3.009 121.372 118.600 -0.395 0.000 2.529 290 c HA 0.655 5.262 4.570 -0.134 -0.118 0.329 290 c C -1.159 172.799 174.090 -0.221 0.000 1.194 290 c CA -0.153 55.945 56.329 -0.384 0.000 1.779 290 c CB 2.866 44.978 42.510 -0.664 0.000 2.322 290 c HN 0.994 8.877 8.230 -0.579 0.000 0.500 291 F N 3.278 123.220 119.950 -0.013 0.000 2.385 291 F HA 0.268 4.837 4.527 0.070 0.000 0.336 291 F C -0.827 175.222 175.800 0.415 0.000 1.100 291 F CA -1.067 57.030 58.000 0.161 0.000 1.116 291 F CB 3.272 42.405 39.000 0.221 0.000 1.166 291 F HN 0.797 9.273 8.300 0.293 0.000 0.511 292 G N 3.197 111.812 108.800 -0.308 0.000 2.415 292 G HA2 0.039 3.934 3.960 -0.109 0.000 0.269 292 G HA3 0.039 4.375 3.960 0.626 0.000 0.269 292 G C -0.821 174.049 174.900 -0.048 0.000 1.209 292 G CA -0.773 44.369 45.100 0.070 0.000 0.835 292 G HN 0.082 7.855 8.290 -0.860 0.000 0.534 293 G N 0.725 109.636 108.800 0.186 0.000 2.777 293 G HA2 0.102 4.098 3.960 0.060 0.000 0.211 293 G HA3 0.102 3.987 3.960 -0.125 0.000 0.211 293 G C -1.136 173.640 174.900 -0.206 0.000 1.149 293 G CA -0.041 45.046 45.100 -0.021 0.000 0.785 293 G HN 0.114 8.624 8.290 0.366 0.000 0.536 294 I N -0.043 120.442 120.570 -0.142 0.000 2.389 294 I HA 0.731 4.835 4.170 -0.449 -0.203 0.288 294 I C -1.813 174.266 176.117 -0.063 0.000 0.999 294 I CA -1.164 59.944 61.300 -0.320 0.000 1.129 294 I CB 1.439 39.017 38.000 -0.704 0.000 1.288 294 I HN -0.512 7.737 8.210 0.148 0.050 0.444 295 Q N 6.450 126.150 119.800 -0.167 0.000 2.495 295 Q HA 0.414 4.868 4.340 0.189 0.000 0.287 295 Q C -1.894 174.183 176.000 0.128 0.000 1.078 295 Q CA -2.682 53.153 55.803 0.052 0.000 0.793 295 Q CB 4.617 33.396 28.738 0.067 0.000 1.459 295 Q HN 0.661 8.721 8.270 -0.350 0.000 0.422 296 S N 0.245 116.075 115.700 0.216 0.000 2.549 296 S HA 0.218 4.935 4.470 0.086 -0.196 0.279 296 S C 1.492 176.186 174.600 0.156 0.000 1.321 296 S CA -0.143 58.149 58.200 0.154 0.000 1.054 296 S CB 0.481 63.771 63.200 0.150 0.000 0.899 296 S HN 0.284 8.755 8.310 0.269 0.000 0.497 297 S N 7.385 123.124 115.700 0.065 0.000 2.575 297 S HA 0.063 4.492 4.470 -0.068 0.000 0.215 297 S C 1.407 175.979 174.600 -0.047 0.000 0.966 297 S CA 0.751 58.941 58.200 -0.015 0.000 0.911 297 S CB 0.277 63.453 63.200 -0.039 0.000 0.780 297 S HN 0.516 8.749 8.310 0.025 0.092 0.514 298 A N 2.974 125.786 122.820 -0.013 0.000 1.903 298 A HA -0.277 4.033 4.320 -0.017 0.000 0.219 298 A C 1.196 178.763 177.584 -0.029 0.000 1.191 298 A CA 2.961 54.989 52.037 -0.014 0.000 0.638 298 A CB -0.725 18.279 19.000 0.005 0.000 0.823 298 A HN -0.259 7.830 8.150 0.014 0.070 0.451 299 G N -4.896 103.880 108.800 -0.040 0.000 2.813 299 G HA2 -0.129 3.806 3.960 -0.043 0.000 0.209 299 G HA3 -0.129 3.813 3.960 -0.030 0.000 0.209 299 G C 0.228 175.085 174.900 -0.071 0.000 1.150 299 G CA 0.311 45.383 45.100 -0.046 0.000 0.785 299 G HN 0.204 8.472 8.290 -0.035 0.000 0.535 300 I N 0.510 121.014 120.570 -0.110 0.000 2.731 300 I HA -0.236 3.864 4.170 -0.116 0.000 0.260 300 I C 2.084 178.157 176.117 -0.072 0.000 1.138 300 I CA 1.235 62.456 61.300 -0.131 0.000 1.461 300 I CB 0.202 38.053 38.000 -0.248 0.000 1.128 300 I HN -0.357 7.606 8.210 -0.113 0.179 0.438 301 G N 0.944 109.709 108.800 -0.058 0.000 2.213 301 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.236 301 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.236 301 G C 0.013 174.899 174.900 -0.025 0.000 0.991 301 G CA -0.023 45.061 45.100 -0.027 0.000 0.629 301 G HN 0.259 nan 8.290 nan 0.000 0.517 302 I N 1.038 121.576 120.570 -0.052 0.000 2.802 302 I HA 0.104 4.254 4.170 -0.034 0.000 0.298 302 I C -2.683 173.384 176.117 -0.083 0.000 1.176 302 I CA -0.850 60.417 61.300 -0.054 0.000 1.025 302 I CB 2.422 40.389 38.000 -0.055 0.000 1.243 302 I HN -0.618 nan 8.210 nan 0.000 0.424 303 N N 4.861 123.507 118.700 -0.090 0.000 2.514 303 N HA 0.103 4.847 4.740 -0.133 -0.084 0.277 303 N C -1.196 174.232 175.510 -0.137 0.000 1.126 303 N CA 0.723 53.684 53.050 -0.148 0.000 0.978 303 N CB 1.406 39.765 38.487 -0.213 0.000 1.106 303 N HN 0.250 8.588 8.380 -0.071 0.000 0.461 304 I N 0.929 121.414 120.570 -0.142 0.000 2.447 304 I HA 0.201 4.506 4.170 0.037 -0.113 0.287 304 I C -1.361 174.661 176.117 -0.158 0.000 1.023 304 I CA -0.767 60.513 61.300 -0.033 0.000 1.083 304 I CB 2.579 40.655 38.000 0.126 0.000 1.245 304 I HN 0.334 8.468 8.210 -0.127 0.000 0.434 305 F N 7.589 127.577 119.950 0.064 0.000 2.451 305 F HA 0.249 4.732 4.527 -0.073 0.000 0.356 305 F C -0.112 175.751 175.800 0.105 0.000 1.178 305 F CA -0.701 57.325 58.000 0.042 0.000 1.210 305 F CB -1.326 37.763 39.000 0.149 0.000 1.504 305 F HN 0.817 9.346 8.300 0.382 0.000 0.598 306 G N 1.989 110.871 108.800 0.137 0.000 2.508 306 G HA2 0.117 4.373 3.960 0.098 0.000 0.278 306 G HA3 0.117 4.429 3.960 0.206 -0.228 0.278 306 G C 0.010 175.007 174.900 0.161 0.000 1.389 306 G CA -1.063 44.127 45.100 0.150 0.000 1.050 306 G HN -0.428 7.836 8.290 -0.001 0.025 0.522 307 D N 0.728 121.230 120.400 0.170 0.000 2.158 307 D HA -0.295 4.448 4.640 0.171 0.000 0.197 307 D C 2.608 179.024 176.300 0.192 0.000 0.995 307 D CA 3.585 57.705 54.000 0.200 0.000 0.846 307 D CB -0.423 40.570 40.800 0.321 0.000 0.941 307 D HN 0.265 8.739 8.370 0.173 0.000 0.456 308 V N -1.196 118.806 119.914 0.146 0.000 2.380 308 V HA -0.399 3.847 4.120 0.212 0.000 0.251 308 V C 1.111 177.334 176.094 0.216 0.000 1.063 308 V CA 3.519 65.913 62.300 0.157 0.000 1.055 308 V CB -0.449 31.396 31.823 0.037 0.000 0.657 308 V HN -0.384 7.850 8.190 0.090 0.011 0.455 309 A N -3.108 119.828 122.820 0.194 0.000 1.887 309 A HA -0.209 4.328 4.320 0.362 0.000 0.212 309 A C 2.284 180.094 177.584 0.376 0.000 1.198 309 A CA 2.169 54.389 52.037 0.305 0.000 0.628 309 A CB 0.334 19.468 19.000 0.224 0.000 0.847 309 A HN -0.668 7.553 8.150 0.138 0.012 0.449 310 L N -1.802 119.598 121.223 0.296 0.000 2.131 310 L HA -0.397 4.136 4.340 0.321 0.000 0.210 310 L C 2.331 179.303 176.870 0.169 0.000 1.092 310 L CA 2.647 57.632 54.840 0.242 0.000 0.759 310 L CB -0.314 41.843 42.059 0.163 0.000 0.903 310 L HN -0.026 8.358 8.230 0.257 0.000 0.435 311 K N -3.032 117.470 120.400 0.170 0.000 2.442 311 K HA -0.211 4.223 4.320 0.036 -0.092 0.198 311 K C 0.130 176.901 176.600 0.285 0.000 1.042 311 K CA 1.995 58.368 56.287 0.143 0.000 0.958 311 K CB -0.518 32.052 32.500 0.115 0.000 0.766 311 K HN 0.120 8.471 8.250 0.194 0.015 0.474 312 A N -3.076 119.953 122.820 0.348 0.000 2.251 312 A HA 0.041 4.592 4.320 0.385 0.000 0.209 312 A C -1.513 176.178 177.584 0.179 0.000 1.187 312 A CA 0.176 52.389 52.037 0.293 0.000 0.823 312 A CB 0.811 19.921 19.000 0.183 0.000 0.846 312 A HN -0.572 7.609 8.150 0.336 0.170 0.486 313 A N -3.989 118.943 122.820 0.186 0.000 2.564 313 A HA 0.438 4.905 4.320 0.126 -0.071 0.288 313 A C -2.628 175.017 177.584 0.102 0.000 1.164 313 A CA -1.335 50.791 52.037 0.148 0.000 0.712 313 A CB 2.739 21.872 19.000 0.222 0.000 1.303 313 A HN -0.576 7.506 8.150 0.196 0.186 0.418 314 F N 0.732 120.629 119.950 -0.089 0.000 2.385 314 F HA 0.228 4.662 4.527 -0.156 0.000 0.360 314 F C -2.033 173.559 175.800 -0.348 0.000 1.122 314 F CA -0.948 56.944 58.000 -0.181 0.000 1.090 314 F CB 2.729 41.636 39.000 -0.156 0.000 1.150 314 F HN 0.223 8.617 8.300 0.156 0.000 0.472 315 V N 8.722 128.107 119.914 -0.881 0.000 2.417 315 V HA 0.561 4.207 4.120 -1.111 -0.193 0.291 315 V C -1.206 174.229 176.094 -1.098 0.000 1.024 315 V CA -1.866 59.821 62.300 -1.023 0.000 0.861 315 V CB 1.562 32.857 31.823 -0.880 0.000 0.985 315 V HN 0.615 8.292 8.190 -0.855 0.000 0.436 316 V N 6.822 126.099 119.914 -1.060 0.000 2.370 316 V HA 0.281 3.973 4.120 -0.714 0.000 0.283 316 V C -1.160 174.389 176.094 -0.908 0.000 1.023 316 V CA -1.268 60.565 62.300 -0.778 0.000 0.857 316 V CB 0.715 32.290 31.823 -0.414 0.000 0.985 316 V HN 0.975 8.374 8.190 -1.125 0.116 0.443 317 F N 7.525 126.830 119.950 -1.074 0.000 2.313 317 F HA 0.191 4.049 4.527 -1.114 0.000 0.369 317 F C -1.267 174.135 175.800 -0.665 0.000 1.109 317 F CA -1.151 56.051 58.000 -1.330 0.000 1.132 317 F CB 0.148 37.614 39.000 -2.556 0.000 1.291 317 F HN 0.968 8.819 8.300 -0.749 0.000 0.496 318 N N 4.178 122.856 118.700 -0.035 0.000 2.415 318 N HA 0.170 5.002 4.740 0.155 0.000 0.246 318 N C 1.745 177.555 175.510 0.500 0.000 1.078 318 N CA -0.544 52.621 53.050 0.193 0.000 0.942 318 N CB 0.693 39.223 38.487 0.072 0.000 1.140 318 N HN 0.086 8.431 8.380 -0.059 0.000 0.501 319 G N 5.277 114.459 108.800 0.636 0.000 3.496 319 G HA2 0.208 4.704 3.960 0.894 0.000 0.273 319 G HA3 0.208 4.633 3.960 0.775 0.000 0.273 319 G C -1.470 173.627 174.900 0.328 0.000 1.279 319 G CA -0.990 44.522 45.100 0.687 0.000 1.041 319 G HN 0.497 nan 8.290 nan 0.000 0.539 320 A N 0.145 123.108 122.820 0.238 0.000 2.310 320 A HA 0.000 4.382 4.320 0.103 0.000 0.260 320 A C 0.051 177.701 177.584 0.110 0.000 1.112 320 A CA -0.155 51.959 52.037 0.128 0.000 0.804 320 A CB 0.562 19.610 19.000 0.080 0.000 1.081 320 A HN -0.431 7.931 8.150 0.251 -0.061 0.499 321 T N -2.036 112.554 114.554 0.060 0.000 2.685 321 T HA -0.264 4.109 4.350 0.039 0.000 0.268 321 T C 0.160 174.878 174.700 0.030 0.000 1.034 321 T CA 2.842 64.965 62.100 0.037 0.000 1.149 321 T CB -0.074 68.803 68.868 0.016 0.000 0.860 321 T HN 0.218 8.485 8.240 0.046 0.000 0.449 322 T N 2.893 117.468 114.554 0.035 0.000 2.853 322 T HA 0.272 4.623 4.350 0.002 0.000 0.317 322 T C -1.983 172.758 174.700 0.069 0.000 1.059 322 T CA -2.742 59.374 62.100 0.026 0.000 0.954 322 T CB 0.633 69.511 68.868 0.015 0.000 0.994 322 T HN -0.527 7.725 8.240 0.039 0.011 0.479 323 P HA 0.297 5.006 4.420 0.259 -0.133 0.277 323 P C -1.290 176.139 177.300 0.216 0.000 1.240 323 P CA -0.940 62.292 63.100 0.219 0.000 0.798 323 P CB 1.494 33.359 31.700 0.276 0.000 0.979 324 T N -3.262 111.455 114.554 0.271 0.000 2.864 324 T HA 0.332 4.893 4.350 0.222 -0.078 0.299 324 T C -2.260 172.569 174.700 0.215 0.000 1.166 324 T CA -2.059 60.167 62.100 0.210 0.000 1.007 324 T CB 3.741 72.658 68.868 0.082 0.000 1.219 324 T HN -0.008 8.431 8.240 0.331 0.000 0.506 325 L N 1.696 122.977 121.223 0.096 0.000 2.362 325 L HA 0.809 5.066 4.340 -0.435 -0.178 0.275 325 L C -1.835 174.860 176.870 -0.292 0.000 0.998 325 L CA -1.652 53.026 54.840 -0.269 0.000 0.820 325 L CB 3.980 45.795 42.059 -0.407 0.000 1.270 325 L HN 0.304 8.617 8.230 0.137 0.000 0.415 326 G N 3.429 111.874 108.800 -0.591 0.000 2.461 326 G HA2 0.738 4.025 3.960 -1.122 0.000 0.323 326 G HA3 0.738 4.502 3.960 -0.665 -0.203 0.323 326 G C -2.327 172.000 174.900 -0.954 0.000 1.229 326 G CA -1.442 43.169 45.100 -0.816 0.000 0.941 326 G HN 0.894 8.632 8.290 -0.729 0.115 0.477 327 F N 2.742 122.334 119.950 -0.596 0.000 2.551 327 F HA 0.858 5.287 4.527 -0.437 -0.164 0.316 327 F C -1.401 174.175 175.800 -0.374 0.000 1.089 327 F CA -1.460 56.271 58.000 -0.449 0.000 0.915 327 F CB 4.821 43.591 39.000 -0.383 0.000 1.186 327 F HN 0.587 8.679 8.300 -0.347 0.000 0.456 328 A N 1.218 123.985 122.820 -0.089 0.000 2.549 328 A HA 0.552 4.806 4.320 -0.110 0.000 0.297 328 A C -2.215 175.374 177.584 0.009 0.000 1.061 328 A CA -1.136 50.843 52.037 -0.096 0.000 0.690 328 A CB 3.589 22.426 19.000 -0.271 0.000 1.287 328 A HN 0.392 8.518 8.150 -0.039 0.000 0.402 329 S N 0.700 116.401 115.700 0.002 0.000 2.614 329 S HA 0.234 4.706 4.470 0.003 0.000 0.265 329 S C -0.471 174.169 174.600 0.067 0.000 1.303 329 S CA 0.279 58.485 58.200 0.010 0.000 1.000 329 S CB 0.837 64.018 63.200 -0.032 0.000 0.935 329 S HN 0.518 8.818 8.310 -0.016 0.000 0.551 330 K N 0.000 120.435 120.400 0.058 0.000 2.780 330 K HA 0.000 4.352 4.320 0.053 0.000 0.191 330 K CA 0.000 56.328 56.287 0.068 0.000 0.838 330 K CB 0.000 32.571 32.500 0.119 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543