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 1yhj_1_A DATA FIRST_RESID 6 DATA SEQUENCE RVLSIQSHVV RGYVGNRAAT FPLQVLGFEV DAVNSVQFSN HTGYSHWKGQ DATA SEQUENCE VLNSDELQEL YDGLKLNHVN QYDYVLTGYT RDKSFLAMVV DIVQELKQQN DATA SEQUENCE PRLVYVCDPV MGDQRNGEGA MYVPDDLLPV YREKVVPVAD IITPNQFEAE DATA SEQUENCE LLTGRKIHSQ EEALEVMDML HSMGPDTVVI TSSNLLSPRG SDYLMALGSQ DATA SEQUENCE RTRAPDGSVV TQRIRMEMHK VDAVFVGTGD LFAAMLLAWT HKHPNNLKVA DATA SEQUENCE CEKTVSAMHH VLQRTIKCAK AKSGEGVKPS PAQLELRMVQ SKKDIESPEI DATA SEQUENCE VVQATVL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.556 176.300 0.427 0.000 0.893 6 R CA 0.000 56.254 56.100 0.256 0.000 0.921 6 R CB 0.000 30.437 30.300 0.229 0.000 0.687 7 V N 3.486 123.622 119.914 0.371 0.000 2.472 7 V HA 0.425 4.546 4.120 0.001 0.000 0.290 7 V C -0.295 175.834 176.094 0.059 0.000 1.037 7 V CA -0.696 61.757 62.300 0.256 0.000 0.908 7 V CB 1.651 33.561 31.823 0.146 0.000 0.985 7 V HN 0.227 nan 8.190 nan 0.000 0.454 8 L N 4.366 125.448 121.223 -0.235 0.000 2.297 8 L HA 0.510 4.851 4.340 0.001 0.000 0.277 8 L C 0.298 177.050 176.870 -0.197 0.000 1.040 8 L CA 0.447 54.986 54.840 -0.502 0.000 0.867 8 L CB 1.056 42.471 42.059 -1.072 0.000 1.244 8 L HN 0.711 nan 8.230 nan 0.000 0.433 9 S N 5.795 121.447 115.700 -0.080 0.000 2.430 9 S HA 0.538 5.008 4.470 0.001 0.000 0.289 9 S C -0.082 174.522 174.600 0.007 0.000 1.143 9 S CA -0.522 57.670 58.200 -0.013 0.000 1.067 9 S CB 0.023 63.233 63.200 0.017 0.000 0.964 9 S HN 0.537 nan 8.310 nan 0.000 0.485 10 I N 5.699 126.287 120.570 0.030 0.000 2.361 10 I HA 0.347 4.517 4.170 0.001 0.000 0.282 10 I C 0.362 176.546 176.117 0.111 0.000 1.075 10 I CA -0.133 61.213 61.300 0.078 0.000 1.205 10 I CB 0.490 38.537 38.000 0.078 0.000 1.406 10 I HN 0.640 nan 8.210 nan 0.000 0.481 11 Q N 2.626 122.480 119.800 0.090 0.000 2.943 11 Q HA 0.491 4.831 4.340 0.001 0.000 0.341 11 Q C -0.615 175.412 176.000 0.046 0.000 0.858 11 Q CA -0.914 54.933 55.803 0.073 0.000 0.804 11 Q CB 2.209 30.997 28.738 0.084 0.000 1.399 11 Q HN 0.598 nan 8.270 nan 0.000 0.511 12 S N -0.735 114.985 115.700 0.033 0.000 2.687 12 S HA 0.536 5.006 4.470 0.001 0.000 0.283 12 S C -0.925 173.730 174.600 0.092 0.000 1.170 12 S CA -0.507 57.703 58.200 0.017 0.000 1.008 12 S CB 1.258 64.423 63.200 -0.058 0.000 1.026 12 S HN 0.632 nan 8.310 nan 0.000 0.541 13 H N -0.381 118.686 119.070 -0.004 0.000 2.572 13 H HA 0.684 5.240 4.556 0.001 0.000 0.359 13 H C -1.040 174.299 175.328 0.018 0.000 1.134 13 H CA -0.690 55.361 56.048 0.005 0.000 1.187 13 H CB 1.670 31.439 29.762 0.012 0.000 1.597 13 H HN 0.755 nan 8.280 nan 0.000 0.524 14 V N 3.179 122.691 119.914 -0.670 0.000 2.709 14 V HA 0.320 4.440 4.120 0.001 0.000 0.308 14 V C 0.612 176.293 176.094 -0.688 0.000 1.062 14 V CA -0.834 61.182 62.300 -0.473 0.000 0.901 14 V CB 0.877 32.558 31.823 -0.236 0.000 1.003 14 V HN 0.707 nan 8.190 nan 0.000 0.425 15 V N 2.249 121.921 119.914 -0.404 0.000 2.287 15 V HA -0.102 4.018 4.120 0.001 0.000 0.248 15 V C 1.461 177.403 176.094 -0.254 0.000 1.053 15 V CA 2.529 64.677 62.300 -0.252 0.000 1.027 15 V CB -0.450 31.299 31.823 -0.123 0.000 0.646 15 V HN 1.030 nan 8.190 nan 0.000 0.447 16 R N -0.859 119.487 120.500 -0.257 0.000 2.787 16 R HA 0.538 4.879 4.340 0.001 0.000 0.271 16 R C 0.230 176.370 176.300 -0.266 0.000 0.993 16 R CA 0.418 56.376 56.100 -0.237 0.000 0.993 16 R CB 1.539 31.721 30.300 -0.197 0.000 1.155 16 R HN 0.478 nan 8.270 nan 0.000 0.486 17 G N 1.194 109.853 108.800 -0.236 0.000 2.796 17 G HA2 -0.283 3.677 3.960 0.001 0.000 0.226 17 G HA3 -0.283 3.677 3.960 0.001 0.000 0.226 17 G C -1.566 173.059 174.900 -0.458 0.000 1.381 17 G CA -0.204 44.817 45.100 -0.133 0.000 0.867 17 G HN 0.540 nan 8.290 nan 0.000 0.552 18 Y N -1.155 119.188 120.300 0.071 0.000 2.426 18 Y HA 0.640 5.191 4.550 0.001 0.000 0.325 18 Y C 0.428 176.377 175.900 0.082 0.000 0.989 18 Y CA -0.685 57.452 58.100 0.061 0.000 1.284 18 Y CB 1.820 40.314 38.460 0.057 0.000 1.104 18 Y HN 0.638 nan 8.280 nan 0.000 0.481 19 V N 1.857 121.847 119.914 0.127 0.000 3.087 19 V HA 0.810 4.931 4.120 0.001 0.000 0.306 19 V C 0.445 176.584 176.094 0.074 0.000 1.187 19 V CA 0.124 62.487 62.300 0.105 0.000 0.999 19 V CB 1.764 33.647 31.823 0.100 0.000 1.049 19 V HN 0.924 nan 8.190 nan 0.000 0.431 20 G N 4.540 113.386 108.800 0.076 0.000 2.591 20 G HA2 -0.395 3.566 3.960 0.001 0.000 0.298 20 G HA3 -0.395 3.566 3.960 0.001 0.000 0.298 20 G C 0.911 175.867 174.900 0.093 0.000 1.195 20 G CA 1.231 46.380 45.100 0.081 0.000 0.989 20 G HN 0.889 nan 8.290 nan 0.000 0.551 21 N N 0.504 119.262 118.700 0.097 0.000 2.244 21 N HA -0.054 4.687 4.740 0.001 0.000 0.183 21 N C 2.332 177.920 175.510 0.130 0.000 1.016 21 N CA 0.764 53.879 53.050 0.109 0.000 0.866 21 N CB -0.112 38.445 38.487 0.116 0.000 0.980 21 N HN 0.341 nan 8.380 nan 0.000 0.430 22 R N 0.356 120.930 120.500 0.123 0.000 2.235 22 R HA 0.033 4.373 4.340 0.001 0.000 0.213 22 R C 1.570 178.020 176.300 0.250 0.000 1.059 22 R CA 0.588 56.755 56.100 0.113 0.000 0.997 22 R CB -0.076 30.171 30.300 -0.090 0.000 0.884 22 R HN 0.228 nan 8.270 nan 0.000 0.462 23 A N 0.196 123.143 122.820 0.213 0.000 2.115 23 A HA 0.274 4.594 4.320 0.001 0.000 0.211 23 A C 1.934 179.609 177.584 0.152 0.000 1.169 23 A CA 0.812 52.986 52.037 0.228 0.000 0.787 23 A CB 0.205 19.309 19.000 0.172 0.000 0.858 23 A HN 0.250 nan 8.150 nan 0.000 0.474 24 A N -1.242 121.648 122.820 0.117 0.000 2.197 24 A HA 0.218 4.538 4.320 0.001 0.000 0.210 24 A C 1.962 179.578 177.584 0.054 0.000 1.180 24 A CA 1.432 53.502 52.037 0.055 0.000 0.846 24 A CB -0.363 18.655 19.000 0.029 0.000 0.884 24 A HN 0.311 nan 8.150 nan 0.000 0.487 25 T N -0.584 114.041 114.554 0.118 0.000 2.894 25 T HA 0.012 4.363 4.350 0.001 0.000 0.258 25 T C 1.606 176.426 174.700 0.200 0.000 1.043 25 T CA 1.024 63.201 62.100 0.128 0.000 1.141 25 T CB -0.372 68.574 68.868 0.129 0.000 0.873 25 T HN 0.335 nan 8.240 nan 0.000 0.449 26 F N 3.399 123.384 119.950 0.059 0.000 2.011 26 F HA -0.022 4.505 4.527 0.001 0.000 0.296 26 F C -1.102 174.703 175.800 0.007 0.000 1.144 26 F CA 0.718 58.747 58.000 0.049 0.000 1.185 26 F CB -1.770 37.274 39.000 0.073 0.000 0.961 26 F HN 0.064 nan 8.300 nan 0.000 0.485 27 P HA -0.259 nan 4.420 nan 0.000 0.209 27 P C 2.320 179.511 177.300 -0.182 0.000 1.167 27 P CA 2.389 65.369 63.100 -0.199 0.000 0.941 27 P CB -0.253 31.365 31.700 -0.137 0.000 0.787 28 L N -1.412 119.705 121.223 -0.176 0.000 2.151 28 L HA -0.308 4.033 4.340 0.001 0.000 0.215 28 L C 2.628 179.515 176.870 0.028 0.000 1.084 28 L CA 1.666 56.370 54.840 -0.226 0.000 0.764 28 L CB -0.696 41.222 42.059 -0.234 0.000 0.891 28 L HN 0.157 nan 8.230 nan 0.000 0.435 29 Q N -1.062 118.761 119.800 0.039 0.000 2.033 29 Q HA -0.117 4.223 4.340 0.001 0.000 0.196 29 Q C 2.194 178.207 176.000 0.022 0.000 0.970 29 Q CA 1.174 57.026 55.803 0.082 0.000 0.828 29 Q CB 0.007 28.826 28.738 0.134 0.000 0.895 29 Q HN 0.317 nan 8.270 nan 0.000 0.440 30 V N 1.511 121.370 119.914 -0.091 0.000 3.026 30 V HA -0.191 3.930 4.120 0.001 0.000 0.265 30 V C 1.882 177.902 176.094 -0.124 0.000 1.121 30 V CA 1.029 63.223 62.300 -0.177 0.000 1.142 30 V CB -0.368 31.168 31.823 -0.480 0.000 0.730 30 V HN 0.381 nan 8.190 nan 0.000 0.503 31 L N -0.140 121.041 121.223 -0.070 0.000 2.354 31 L HA 0.282 4.622 4.340 0.001 0.000 0.212 31 L C 1.623 178.498 176.870 0.008 0.000 1.091 31 L CA 1.623 56.443 54.840 -0.033 0.000 0.828 31 L CB -0.387 41.664 42.059 -0.013 0.000 0.973 31 L HN 0.580 nan 8.230 nan 0.000 0.461 32 G N -0.284 108.545 108.800 0.048 0.000 2.186 32 G HA2 -0.205 3.755 3.960 0.001 0.000 0.130 32 G HA3 -0.205 3.755 3.960 0.001 0.000 0.130 32 G C -0.353 174.440 174.900 -0.178 0.000 1.031 32 G CA -0.635 44.420 45.100 -0.074 0.000 0.697 32 G HN 0.070 nan 8.290 nan 0.000 0.494 33 F N 0.486 120.371 119.950 -0.107 0.000 2.421 33 F HA 0.635 5.163 4.527 0.001 0.000 0.337 33 F C 0.643 176.424 175.800 -0.031 0.000 1.105 33 F CA -1.484 56.462 58.000 -0.091 0.000 1.049 33 F CB 1.779 40.699 39.000 -0.132 0.000 1.139 33 F HN 0.035 nan 8.300 nan 0.000 0.479 34 E N 2.623 122.895 120.200 0.121 0.000 1.932 34 E HA 0.289 4.639 4.350 0.001 0.000 0.275 34 E C -1.218 175.478 176.600 0.159 0.000 1.159 34 E CA -0.082 56.380 56.400 0.105 0.000 0.905 34 E CB 0.096 29.834 29.700 0.063 0.000 1.059 34 E HN 0.341 nan 8.360 nan 0.000 0.400 35 V N 4.737 124.736 119.914 0.141 0.000 2.406 35 V HA 0.242 4.362 4.120 0.001 0.000 0.272 35 V C -0.189 175.980 176.094 0.124 0.000 1.043 35 V CA -0.722 61.657 62.300 0.133 0.000 0.915 35 V CB 1.390 33.272 31.823 0.098 0.000 0.988 35 V HN 0.540 nan 8.190 nan 0.000 0.466 36 D N 3.959 124.445 120.400 0.144 0.000 2.280 36 D HA 0.656 5.296 4.640 0.001 0.000 0.236 36 D C -0.059 176.277 176.300 0.060 0.000 1.082 36 D CA 0.128 54.209 54.000 0.134 0.000 0.834 36 D CB 1.863 42.821 40.800 0.263 0.000 1.100 36 D HN 0.749 nan 8.370 nan 0.000 0.486 37 A N 2.299 125.150 122.820 0.051 0.000 2.318 37 A HA 0.570 4.891 4.320 0.001 0.000 0.317 37 A C -0.633 176.969 177.584 0.029 0.000 1.159 37 A CA -0.662 51.395 52.037 0.033 0.000 0.799 37 A CB 1.002 20.023 19.000 0.035 0.000 1.194 37 A HN 0.357 nan 8.150 nan 0.000 0.479 38 V N 4.483 124.417 119.914 0.034 0.000 2.313 38 V HA 0.188 4.308 4.120 0.001 0.000 0.278 38 V C -0.461 175.678 176.094 0.074 0.000 1.017 38 V CA -0.977 61.356 62.300 0.054 0.000 0.823 38 V CB 1.062 32.922 31.823 0.062 0.000 1.010 38 V HN 0.845 nan 8.190 nan 0.000 0.443 39 N N 3.363 122.099 118.700 0.060 0.000 2.405 39 N HA 0.048 4.788 4.740 0.001 0.000 0.260 39 N C 1.444 176.998 175.510 0.074 0.000 1.152 39 N CA 0.250 53.341 53.050 0.069 0.000 0.948 39 N CB 1.689 40.207 38.487 0.051 0.000 1.111 39 N HN 0.789 nan 8.380 nan 0.000 0.485 40 S N 1.208 116.925 115.700 0.029 0.000 2.382 40 S HA -0.066 4.404 4.470 0.001 0.000 0.228 40 S C 1.022 175.522 174.600 -0.167 0.000 1.027 40 S CA 0.780 58.901 58.200 -0.133 0.000 0.991 40 S CB -0.197 62.787 63.200 -0.361 0.000 0.823 40 S HN 0.451 nan 8.310 nan 0.000 0.469 41 V N -1.728 118.145 119.914 -0.069 0.000 3.188 41 V HA 0.689 4.810 4.120 0.001 0.000 0.305 41 V C -1.509 174.679 176.094 0.156 0.000 1.232 41 V CA -1.112 61.199 62.300 0.019 0.000 1.043 41 V CB 1.916 33.667 31.823 -0.121 0.000 1.068 41 V HN 0.296 nan 8.190 nan 0.000 0.439 42 Q N 1.651 121.624 119.800 0.289 0.000 2.490 42 Q HA 0.574 4.914 4.340 0.001 0.000 0.255 42 Q C -2.110 174.111 176.000 0.368 0.000 0.997 42 Q CA -0.384 55.602 55.803 0.304 0.000 0.709 42 Q CB 1.228 30.110 28.738 0.240 0.000 1.255 42 Q HN 0.785 nan 8.270 nan 0.000 0.486 43 F N 0.483 120.423 119.950 -0.016 0.000 2.497 43 F HA 0.275 4.802 4.527 0.001 0.000 0.331 43 F C 1.636 177.389 175.800 -0.078 0.000 1.060 43 F CA -0.530 57.455 58.000 -0.024 0.000 0.989 43 F CB 1.904 40.877 39.000 -0.044 0.000 1.245 43 F HN 0.713 nan 8.300 nan 0.000 0.486 44 S N 0.483 116.199 115.700 0.026 0.000 2.453 44 S HA 0.019 4.489 4.470 0.001 0.000 0.231 44 S C -0.234 174.277 174.600 -0.147 0.000 1.005 44 S CA 0.866 59.024 58.200 -0.069 0.000 0.949 44 S CB -0.793 62.356 63.200 -0.084 0.000 0.774 44 S HN 0.804 nan 8.310 nan 0.000 0.510 45 N N -0.814 117.826 118.700 -0.099 0.000 3.545 45 N HA 0.242 4.983 4.740 0.001 0.000 0.227 45 N C -1.019 174.452 175.510 -0.066 0.000 1.380 45 N CA -0.825 52.058 53.050 -0.279 0.000 0.892 45 N CB -0.006 37.981 38.487 -0.832 0.000 1.441 45 N HN 0.302 nan 8.380 nan 0.000 0.497 46 H N -1.899 117.190 119.070 0.031 0.000 2.836 46 H HA 0.263 4.819 4.556 0.001 0.000 0.368 46 H C 0.683 176.026 175.328 0.026 0.000 1.164 46 H CA 0.346 56.401 56.048 0.012 0.000 1.425 46 H CB 0.061 29.838 29.762 0.025 0.000 1.414 46 H HN 0.717 nan 8.280 nan 0.000 0.614 47 T N -0.905 113.641 114.554 -0.014 0.000 3.496 47 T HA 0.126 4.476 4.350 0.001 0.000 0.253 47 T C 1.502 176.216 174.700 0.024 0.000 1.134 47 T CA 0.162 62.014 62.100 -0.415 0.000 0.993 47 T CB -0.781 67.424 68.868 -1.107 0.000 1.018 47 T HN 0.811 nan 8.240 nan 0.000 0.571 48 G N -0.744 108.346 108.800 0.483 0.000 2.921 48 G HA2 0.267 4.228 3.960 0.001 0.000 0.213 48 G HA3 0.267 4.228 3.960 0.001 0.000 0.213 48 G C 0.011 175.129 174.900 0.363 0.000 1.143 48 G CA -0.541 44.748 45.100 0.314 0.000 0.764 48 G HN 0.512 nan 8.290 nan 0.000 0.542 49 Y N 0.811 121.285 120.300 0.290 0.000 2.281 49 Y HA 0.224 4.774 4.550 0.001 0.000 0.337 49 Y C 2.136 178.166 175.900 0.218 0.000 1.304 49 Y CA -0.011 58.198 58.100 0.181 0.000 1.465 49 Y CB 1.118 39.645 38.460 0.112 0.000 1.350 49 Y HN 0.015 nan 8.280 nan 0.000 0.575 50 S N -0.508 115.337 115.700 0.242 0.000 2.363 50 S HA -0.146 4.324 4.470 0.001 0.000 0.218 50 S C 0.328 174.864 174.600 -0.107 0.000 1.035 50 S CA 1.025 59.209 58.200 -0.028 0.000 1.043 50 S CB -0.370 62.672 63.200 -0.262 0.000 0.986 50 S HN 0.524 nan 8.310 nan 0.000 0.423 51 H N -1.002 118.145 119.070 0.129 0.000 2.523 51 H HA 0.495 5.051 4.556 0.001 0.000 0.345 51 H C -0.483 174.941 175.328 0.159 0.000 1.261 51 H CA -0.490 55.531 56.048 -0.045 0.000 1.343 51 H CB 1.089 30.801 29.762 -0.083 0.000 1.650 51 H HN 0.573 nan 8.280 nan 0.000 0.591 52 W N -0.551 120.833 121.300 0.140 0.000 3.524 52 W HA 0.546 5.206 4.660 0.001 0.000 0.287 52 W C -2.317 174.158 176.519 -0.073 0.000 1.247 52 W CA -0.969 56.398 57.345 0.036 0.000 1.197 52 W CB 0.498 30.040 29.460 0.136 0.000 1.323 52 W HN 0.454 nan 8.180 nan 0.000 0.567 53 K N 1.937 122.381 120.400 0.073 0.000 2.533 53 K HA 0.856 5.177 4.320 0.001 0.000 0.272 53 K C -0.168 176.133 176.600 -0.499 0.000 0.985 53 K CA -0.629 55.553 56.287 -0.176 0.000 0.876 53 K CB 2.666 35.071 32.500 -0.157 0.000 1.452 53 K HN 1.247 nan 8.250 nan 0.000 0.439 54 G N 0.524 108.973 108.800 -0.586 0.000 2.352 54 G HA2 0.193 4.153 3.960 0.001 0.000 0.283 54 G HA3 0.193 4.153 3.960 0.001 0.000 0.283 54 G C -2.093 172.575 174.900 -0.386 0.000 1.308 54 G CA -0.801 43.933 45.100 -0.611 0.000 0.892 54 G HN 0.345 nan 8.290 nan 0.000 0.504 55 Q N -1.445 118.294 119.800 -0.101 0.000 2.433 55 Q HA 0.773 5.114 4.340 0.001 0.000 0.279 55 Q C -0.518 175.652 176.000 0.283 0.000 1.105 55 Q CA -0.888 54.970 55.803 0.091 0.000 0.815 55 Q CB 2.826 31.597 28.738 0.056 0.000 1.403 55 Q HN 1.305 nan 8.270 nan 0.000 0.435 56 V N 1.012 121.046 119.914 0.200 0.000 2.815 56 V HA 0.675 4.795 4.120 0.001 0.000 0.314 56 V C -1.512 174.614 176.094 0.054 0.000 1.064 56 V CA -0.945 61.422 62.300 0.112 0.000 0.952 56 V CB 1.791 33.654 31.823 0.068 0.000 1.020 56 V HN 0.716 nan 8.190 nan 0.000 0.439 57 L N 4.933 126.155 121.223 -0.003 0.000 2.343 57 L HA 0.598 4.938 4.340 0.001 0.000 0.275 57 L C 0.104 177.078 176.870 0.174 0.000 1.056 57 L CA 0.203 55.103 54.840 0.101 0.000 0.804 57 L CB 1.650 43.809 42.059 0.166 0.000 1.203 57 L HN 1.021 nan 8.230 nan 0.000 0.440 58 N N 0.395 119.230 118.700 0.224 0.000 2.604 58 N HA 0.276 5.017 4.740 0.001 0.000 0.297 58 N C 0.504 176.183 175.510 0.282 0.000 1.266 58 N CA -0.303 52.900 53.050 0.256 0.000 0.961 58 N CB 0.546 39.112 38.487 0.131 0.000 1.166 58 N HN 0.412 nan 8.380 nan 0.000 0.601 59 S N -1.281 114.511 115.700 0.152 0.000 2.383 59 S HA -0.110 4.360 4.470 0.001 0.000 0.227 59 S C 0.826 175.396 174.600 -0.050 0.000 1.026 59 S CA 1.056 59.233 58.200 -0.038 0.000 0.981 59 S CB -0.619 62.558 63.200 -0.039 0.000 0.818 59 S HN 0.550 nan 8.310 nan 0.000 0.472 60 D N 0.952 121.355 120.400 0.006 0.000 2.123 60 D HA -0.062 4.579 4.640 0.001 0.000 0.200 60 D C 1.948 178.258 176.300 0.016 0.000 0.976 60 D CA 0.950 54.953 54.000 0.005 0.000 0.831 60 D CB -0.345 40.465 40.800 0.016 0.000 0.974 60 D HN 0.540 nan 8.370 nan 0.000 0.469 61 E N 0.302 120.529 120.200 0.045 0.000 2.110 61 E HA -0.161 4.189 4.350 0.001 0.000 0.193 61 E C 2.092 178.726 176.600 0.056 0.000 0.988 61 E CA 0.367 56.803 56.400 0.060 0.000 0.804 61 E CB -0.040 29.715 29.700 0.092 0.000 0.745 61 E HN 0.094 nan 8.360 nan 0.000 0.458 62 L N 1.158 122.402 121.223 0.035 0.000 2.056 62 L HA -0.213 4.127 4.340 0.001 0.000 0.207 62 L C 2.380 179.230 176.870 -0.033 0.000 1.078 62 L CA 1.828 56.647 54.840 -0.035 0.000 0.749 62 L CB -0.496 41.362 42.059 -0.336 0.000 0.901 62 L HN 0.005 nan 8.230 nan 0.000 0.433 63 Q N 0.231 120.005 119.800 -0.043 0.000 2.030 63 Q HA -0.280 4.060 4.340 0.001 0.000 0.204 63 Q C 2.217 178.248 176.000 0.052 0.000 0.986 63 Q CA 2.418 58.225 55.803 0.008 0.000 0.843 63 Q CB -0.509 28.223 28.738 -0.010 0.000 0.904 63 Q HN 0.646 nan 8.270 nan 0.000 0.420 64 E N -0.455 119.762 120.200 0.028 0.000 2.086 64 E HA -0.242 4.109 4.350 0.001 0.000 0.205 64 E C 1.993 178.607 176.600 0.024 0.000 1.027 64 E CA 1.823 58.236 56.400 0.022 0.000 0.830 64 E CB -0.294 29.418 29.700 0.020 0.000 0.751 64 E HN 0.458 nan 8.360 nan 0.000 0.456 65 L N -0.323 120.926 121.223 0.043 0.000 2.083 65 L HA -0.201 4.139 4.340 0.001 0.000 0.209 65 L C 2.577 179.487 176.870 0.066 0.000 1.083 65 L CA 1.169 56.037 54.840 0.047 0.000 0.752 65 L CB -0.569 41.527 42.059 0.062 0.000 0.899 65 L HN 0.259 nan 8.230 nan 0.000 0.433 66 Y N 1.224 121.509 120.300 -0.025 0.000 2.200 66 Y HA -0.266 4.284 4.550 0.001 0.000 0.290 66 Y C 2.178 178.069 175.900 -0.015 0.000 1.137 66 Y CA 1.544 59.631 58.100 -0.021 0.000 1.163 66 Y CB -0.347 38.084 38.460 -0.048 0.000 0.988 66 Y HN 0.185 nan 8.280 nan 0.000 0.518 67 D N -0.279 120.062 120.400 -0.097 0.000 2.106 67 D HA -0.189 4.452 4.640 0.001 0.000 0.191 67 D C 2.450 178.635 176.300 -0.193 0.000 0.997 67 D CA 1.891 55.790 54.000 -0.169 0.000 0.834 67 D CB -0.986 39.779 40.800 -0.058 0.000 0.956 67 D HN 0.503 nan 8.370 nan 0.000 0.448 68 G N 0.559 109.290 108.800 -0.115 0.000 2.513 68 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 68 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 68 G C 1.709 176.524 174.900 -0.141 0.000 1.160 68 G CA 0.708 45.746 45.100 -0.103 0.000 0.767 68 G HN 0.301 nan 8.290 nan 0.000 0.571 69 L N -0.263 120.869 121.223 -0.152 0.000 2.191 69 L HA -0.037 4.304 4.340 0.001 0.000 0.212 69 L C 2.927 179.654 176.870 -0.238 0.000 1.103 69 L CA 0.979 55.732 54.840 -0.145 0.000 0.769 69 L CB -0.304 41.727 42.059 -0.047 0.000 0.908 69 L HN 0.189 nan 8.230 nan 0.000 0.438 70 K N 0.570 120.747 120.400 -0.373 0.000 1.984 70 K HA -0.127 4.194 4.320 0.001 0.000 0.209 70 K C 2.107 178.514 176.600 -0.322 0.000 1.046 70 K CA 1.246 57.328 56.287 -0.343 0.000 0.934 70 K CB -0.233 32.036 32.500 -0.385 0.000 0.717 70 K HN 0.242 nan 8.250 nan 0.000 0.438 71 L N 0.737 121.776 121.223 -0.307 0.000 2.137 71 L HA -0.228 4.112 4.340 0.001 0.000 0.213 71 L C 1.133 177.699 176.870 -0.507 0.000 1.085 71 L CA 1.313 55.937 54.840 -0.360 0.000 0.760 71 L CB -0.648 41.282 42.059 -0.215 0.000 0.893 71 L HN 0.177 nan 8.230 nan 0.000 0.434 72 N N -1.554 116.933 118.700 -0.355 0.000 2.314 72 N HA 0.042 4.783 4.740 0.001 0.000 0.200 72 N C -0.409 174.981 175.510 -0.199 0.000 1.135 72 N CA -0.094 52.799 53.050 -0.261 0.000 0.835 72 N CB -0.240 38.170 38.487 -0.128 0.000 0.989 72 N HN 0.300 nan 8.380 nan 0.000 0.478 73 H N -1.644 117.381 119.070 -0.074 0.000 2.506 73 H HA -0.121 4.435 4.556 0.001 0.000 0.323 73 H C 0.097 175.376 175.328 -0.081 0.000 1.076 73 H CA 0.472 56.476 56.048 -0.073 0.000 1.108 73 H CB -1.510 28.218 29.762 -0.057 0.000 1.569 73 H HN 0.137 nan 8.280 nan 0.000 0.399 74 V N -1.974 117.922 119.914 -0.031 0.000 3.252 74 V HA 0.080 4.201 4.120 0.001 0.000 0.320 74 V C 1.120 177.128 176.094 -0.142 0.000 1.459 74 V CA 0.070 62.322 62.300 -0.080 0.000 1.095 74 V CB 0.555 32.336 31.823 -0.071 0.000 0.997 74 V HN 0.532 nan 8.190 nan 0.000 0.469 75 N N 1.949 120.602 118.700 -0.079 0.000 2.652 75 N HA 0.052 4.792 4.740 0.001 0.000 0.259 75 N C 0.214 175.705 175.510 -0.033 0.000 1.240 75 N CA -0.148 52.902 53.050 -0.000 0.000 0.951 75 N CB -0.448 38.048 38.487 0.016 0.000 1.281 75 N HN 0.864 nan 8.380 nan 0.000 0.507 76 Q N -0.145 119.493 119.800 -0.270 0.000 2.348 76 Q HA 0.400 4.741 4.340 0.001 0.000 0.265 76 Q C -1.349 174.382 176.000 -0.448 0.000 0.998 76 Q CA -0.746 54.932 55.803 -0.209 0.000 0.831 76 Q CB 0.908 29.562 28.738 -0.140 0.000 1.251 76 Q HN 0.260 nan 8.270 nan 0.000 0.456 77 Y N 1.141 121.456 120.300 0.025 0.000 2.446 77 Y HA 0.176 4.727 4.550 0.001 0.000 0.345 77 Y C 0.273 176.162 175.900 -0.019 0.000 0.984 77 Y CA -0.787 57.326 58.100 0.022 0.000 1.058 77 Y CB 2.219 40.703 38.460 0.040 0.000 1.220 77 Y HN 0.652 nan 8.280 nan 0.000 0.455 78 D N 0.868 121.362 120.400 0.158 0.000 2.120 78 D HA -0.049 4.592 4.640 0.001 0.000 0.202 78 D C -0.805 175.345 176.300 -0.250 0.000 0.972 78 D CA 1.887 55.864 54.000 -0.039 0.000 0.837 78 D CB 0.185 41.023 40.800 0.063 0.000 0.989 78 D HN 0.401 nan 8.370 nan 0.000 0.469 79 Y N -1.548 118.857 120.300 0.174 0.000 2.581 79 Y HA 0.553 5.104 4.550 0.001 0.000 0.345 79 Y C -0.686 175.251 175.900 0.063 0.000 1.036 79 Y CA -1.113 57.060 58.100 0.121 0.000 1.042 79 Y CB 2.159 40.676 38.460 0.095 0.000 1.289 79 Y HN -0.443 nan 8.280 nan 0.000 0.471 80 V N 3.211 123.266 119.914 0.235 0.000 2.577 80 V HA 0.448 4.568 4.120 0.001 0.000 0.303 80 V C -1.497 174.718 176.094 0.202 0.000 1.042 80 V CA -0.621 61.720 62.300 0.068 0.000 0.872 80 V CB 1.978 33.729 31.823 -0.120 0.000 0.998 80 V HN 0.523 nan 8.190 nan 0.000 0.423 81 L N 6.135 127.433 121.223 0.124 0.000 2.349 81 L HA 0.902 5.243 4.340 0.001 0.000 0.278 81 L C 0.047 177.016 176.870 0.165 0.000 0.996 81 L CA 0.391 55.331 54.840 0.166 0.000 0.825 81 L CB 2.047 44.146 42.059 0.066 0.000 1.243 81 L HN 0.852 nan 8.230 nan 0.000 0.412 82 T N 1.164 115.881 114.554 0.272 0.000 2.916 82 T HA 0.983 5.333 4.350 0.001 0.000 0.292 82 T C -0.094 174.734 174.700 0.214 0.000 1.064 82 T CA -0.105 62.139 62.100 0.241 0.000 1.011 82 T CB 1.883 70.938 68.868 0.311 0.000 1.152 82 T HN 0.777 nan 8.240 nan 0.000 0.510 83 G N -0.207 108.716 108.800 0.205 0.000 3.321 83 G HA2 0.390 4.350 3.960 0.001 0.000 0.169 83 G HA3 0.390 4.350 3.960 0.001 0.000 0.169 83 G C -1.369 173.695 174.900 0.274 0.000 1.153 83 G CA -0.728 44.499 45.100 0.211 0.000 1.007 83 G HN 0.776 nan 8.290 nan 0.000 0.668 84 Y N 2.675 123.028 120.300 0.089 0.000 2.650 84 Y HA 0.489 5.039 4.550 0.001 0.000 0.331 84 Y C -0.131 175.785 175.900 0.027 0.000 1.165 84 Y CA 0.101 58.242 58.100 0.069 0.000 1.473 84 Y CB 0.050 38.510 38.460 0.001 0.000 1.224 84 Y HN 0.326 nan 8.280 nan 0.000 0.533 85 T N 7.146 121.546 114.554 -0.257 0.000 2.896 85 T HA 0.477 4.828 4.350 0.001 0.000 0.297 85 T C 0.496 174.940 174.700 -0.427 0.000 1.108 85 T CA -0.941 60.913 62.100 -0.409 0.000 1.004 85 T CB 2.129 70.935 68.868 -0.104 0.000 1.159 85 T HN 0.649 nan 8.240 nan 0.000 0.499 86 R N -0.112 120.149 120.500 -0.398 0.000 2.369 86 R HA 0.181 4.521 4.340 0.001 0.000 0.210 86 R C -0.050 176.192 176.300 -0.098 0.000 0.881 86 R CA -0.275 55.694 56.100 -0.219 0.000 1.031 86 R CB 0.508 30.663 30.300 -0.241 0.000 1.184 86 R HN 0.512 nan 8.270 nan 0.000 0.581 87 D N 2.181 122.523 120.400 -0.098 0.000 2.316 87 D HA -0.013 4.628 4.640 0.001 0.000 0.245 87 D C 0.756 177.075 176.300 0.030 0.000 1.171 87 D CA 0.110 54.108 54.000 -0.003 0.000 0.856 87 D CB 1.396 42.224 40.800 0.046 0.000 1.090 87 D HN 0.044 nan 8.370 nan 0.000 0.476 88 K N 2.520 122.926 120.400 0.009 0.000 2.097 88 K HA -0.170 4.151 4.320 0.001 0.000 0.206 88 K C 1.566 178.161 176.600 -0.010 0.000 1.049 88 K CA 1.334 57.611 56.287 -0.016 0.000 0.933 88 K CB -0.010 32.483 32.500 -0.012 0.000 0.717 88 K HN 0.207 nan 8.250 nan 0.000 0.442 89 S N -0.193 115.519 115.700 0.019 0.000 2.355 89 S HA -0.146 4.325 4.470 0.001 0.000 0.222 89 S C 1.680 176.285 174.600 0.009 0.000 1.031 89 S CA 0.896 59.101 58.200 0.008 0.000 0.993 89 S CB -0.504 62.710 63.200 0.024 0.000 0.859 89 S HN 0.493 nan 8.310 nan 0.000 0.453 90 F N 1.587 121.496 119.950 -0.069 0.000 2.095 90 F HA -0.093 4.434 4.527 0.000 0.000 0.298 90 F C 1.940 177.682 175.800 -0.096 0.000 1.104 90 F CA 1.553 59.508 58.000 -0.075 0.000 1.232 90 F CB -0.441 38.513 39.000 -0.078 0.000 0.987 90 F HN 0.282 nan 8.300 nan 0.000 0.475 91 L N 0.346 121.627 121.223 0.097 0.000 2.046 91 L HA -0.093 4.247 4.340 0.001 0.000 0.208 91 L C 2.434 179.234 176.870 -0.116 0.000 1.077 91 L CA 1.992 56.811 54.840 -0.035 0.000 0.747 91 L CB -1.396 40.567 42.059 -0.161 0.000 0.896 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 A N -0.897 121.857 122.820 -0.109 0.000 1.845 92 A HA -0.290 4.031 4.320 0.001 0.000 0.215 92 A C 2.333 179.828 177.584 -0.149 0.000 1.195 92 A CA 2.292 54.261 52.037 -0.112 0.000 0.616 92 A CB -0.834 18.117 19.000 -0.082 0.000 0.832 92 A HN 0.498 nan 8.150 nan 0.000 0.443 93 M N 0.083 119.569 119.600 -0.190 0.000 2.108 93 M HA -0.150 4.331 4.480 0.001 0.000 0.257 93 M C 1.871 177.993 176.300 -0.297 0.000 1.071 93 M CA 1.962 57.114 55.300 -0.248 0.000 1.093 93 M CB -0.838 31.561 32.600 -0.335 0.000 1.345 93 M HN 0.127 nan 8.290 nan 0.000 0.403 94 V N -0.991 118.734 119.914 -0.315 0.000 2.407 94 V HA -0.246 3.875 4.120 0.001 0.000 0.248 94 V C 2.338 178.277 176.094 -0.257 0.000 1.055 94 V CA 1.628 63.751 62.300 -0.295 0.000 1.049 94 V CB -0.771 30.937 31.823 -0.192 0.000 0.662 94 V HN 0.417 nan 8.190 nan 0.000 0.455 95 V N -0.026 119.778 119.914 -0.182 0.000 2.307 95 V HA -0.235 3.885 4.120 0.001 0.000 0.245 95 V C 2.284 178.278 176.094 -0.166 0.000 1.045 95 V CA 2.044 64.260 62.300 -0.141 0.000 1.024 95 V CB -0.740 31.039 31.823 -0.073 0.000 0.651 95 V HN 0.529 nan 8.190 nan 0.000 0.449 96 D N 0.413 120.713 120.400 -0.167 0.000 2.108 96 D HA -0.197 4.444 4.640 0.001 0.000 0.190 96 D C 2.084 178.246 176.300 -0.230 0.000 0.995 96 D CA 1.787 55.692 54.000 -0.158 0.000 0.834 96 D CB -0.403 40.310 40.800 -0.145 0.000 0.967 96 D HN 0.376 nan 8.370 nan 0.000 0.446 97 I N 0.856 121.207 120.570 -0.365 0.000 2.074 97 I HA -0.324 3.846 4.170 0.001 0.000 0.238 97 I C 2.502 178.373 176.117 -0.410 0.000 1.037 97 I CA 1.146 62.088 61.300 -0.597 0.000 1.301 97 I CB -0.522 37.024 38.000 -0.758 0.000 1.016 97 I HN -0.082 nan 8.210 nan 0.000 0.400 98 V N 0.502 120.194 119.914 -0.370 0.000 2.527 98 V HA -0.311 3.810 4.120 0.001 0.000 0.255 98 V C 2.370 178.354 176.094 -0.184 0.000 1.081 98 V CA 1.713 63.814 62.300 -0.332 0.000 1.092 98 V CB -1.073 30.432 31.823 -0.530 0.000 0.673 98 V HN 0.496 nan 8.190 nan 0.000 0.470 99 Q N 0.270 119.984 119.800 -0.144 0.000 1.941 99 Q HA -0.205 4.135 4.340 0.001 0.000 0.201 99 Q C 2.319 178.298 176.000 -0.036 0.000 0.982 99 Q CA 1.779 57.541 55.803 -0.067 0.000 0.839 99 Q CB -0.312 28.394 28.738 -0.055 0.000 0.904 99 Q HN 0.720 nan 8.270 nan 0.000 0.427 100 E N 0.780 120.961 120.200 -0.032 0.000 2.048 100 E HA -0.209 4.142 4.350 0.001 0.000 0.202 100 E C 2.012 178.643 176.600 0.053 0.000 1.021 100 E CA 0.966 57.385 56.400 0.032 0.000 0.825 100 E CB -0.167 29.591 29.700 0.096 0.000 0.756 100 E HN 0.163 nan 8.360 nan 0.000 0.454 101 L N 1.073 122.326 121.223 0.049 0.000 2.270 101 L HA -0.217 4.124 4.340 0.001 0.000 0.217 101 L C 2.042 178.944 176.870 0.054 0.000 1.107 101 L CA 1.663 56.557 54.840 0.091 0.000 0.772 101 L CB -0.827 41.277 42.059 0.076 0.000 0.902 101 L HN 0.139 nan 8.230 nan 0.000 0.439 102 K N -0.829 119.582 120.400 0.019 0.000 2.228 102 K HA -0.116 4.204 4.320 0.001 0.000 0.202 102 K C 2.059 178.672 176.600 0.023 0.000 1.051 102 K CA 0.594 56.892 56.287 0.018 0.000 0.960 102 K CB 0.138 32.644 32.500 0.011 0.000 0.743 102 K HN 0.367 nan 8.250 nan 0.000 0.458 103 Q N 0.018 119.834 119.800 0.026 0.000 2.187 103 Q HA -0.176 4.165 4.340 0.001 0.000 0.199 103 Q C 1.978 177.993 176.000 0.025 0.000 0.957 103 Q CA 1.179 56.997 55.803 0.025 0.000 0.857 103 Q CB 0.153 28.907 28.738 0.027 0.000 0.929 103 Q HN 0.181 nan 8.270 nan 0.000 0.453 104 Q N 0.995 120.816 119.800 0.036 0.000 1.994 104 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 104 Q C 0.165 176.173 176.000 0.014 0.000 0.976 104 Q CA 1.211 57.031 55.803 0.028 0.000 0.828 104 Q CB 0.085 28.850 28.738 0.045 0.000 0.894 104 Q HN 0.084 nan 8.270 nan 0.000 0.432 105 N N 0.205 118.916 118.700 0.019 0.000 2.419 105 N HA 0.250 4.990 4.740 0.001 0.000 0.277 105 N C -2.278 173.235 175.510 0.004 0.000 1.006 105 N CA -2.207 50.846 53.050 0.003 0.000 0.923 105 N CB 1.449 39.935 38.487 -0.000 0.000 1.140 105 N HN -0.067 nan 8.380 nan 0.000 0.488 106 P HA -0.181 nan 4.420 nan 0.000 0.208 106 P C -0.487 176.816 177.300 0.005 0.000 0.999 106 P CA 1.739 64.841 63.100 0.004 0.000 0.988 106 P CB 0.254 31.956 31.700 0.002 0.000 0.745 107 R N -0.730 119.767 120.500 -0.004 0.000 2.415 107 R HA 0.301 4.642 4.340 0.001 0.000 0.292 107 R C -1.095 175.176 176.300 -0.048 0.000 1.295 107 R CA -0.610 55.487 56.100 -0.004 0.000 1.137 107 R CB -0.649 29.661 30.300 0.017 0.000 1.135 107 R HN 0.078 nan 8.270 nan 0.000 0.560 108 L N 1.258 122.452 121.223 -0.048 0.000 2.369 108 L HA 0.445 4.785 4.340 0.001 0.000 0.279 108 L C -0.209 176.633 176.870 -0.047 0.000 1.108 108 L CA -0.422 54.344 54.840 -0.124 0.000 0.852 108 L CB 0.775 42.815 42.059 -0.030 0.000 1.169 108 L HN 0.110 nan 8.230 nan 0.000 0.452 109 V N 4.977 124.829 119.914 -0.103 0.000 2.599 109 V HA -0.071 4.049 4.120 0.001 0.000 0.300 109 V C 0.103 176.380 176.094 0.304 0.000 1.034 109 V CA 0.098 62.488 62.300 0.151 0.000 1.115 109 V CB -0.163 31.849 31.823 0.315 0.000 0.934 109 V HN 0.818 nan 8.190 nan 0.000 0.485 110 Y N 4.570 124.938 120.300 0.114 0.000 2.404 110 Y HA 0.517 5.067 4.550 0.001 0.000 0.344 110 Y C -0.188 175.773 175.900 0.103 0.000 0.970 110 Y CA -1.011 57.147 58.100 0.097 0.000 1.180 110 Y CB 1.301 39.795 38.460 0.056 0.000 1.138 110 Y HN 0.432 nan 8.280 nan 0.000 0.510 111 V N 7.330 127.435 119.914 0.319 0.000 2.364 111 V HA 0.113 4.234 4.120 0.001 0.000 0.272 111 V C -0.305 175.758 176.094 -0.052 0.000 1.036 111 V CA -0.521 61.814 62.300 0.059 0.000 0.880 111 V CB 0.834 32.695 31.823 0.064 0.000 0.991 111 V HN 0.900 nan 8.190 nan 0.000 0.460 112 C N 5.276 124.405 119.300 -0.285 0.000 2.316 112 C HA 0.515 4.975 4.460 0.001 0.000 0.324 112 C C -0.308 174.630 174.990 -0.087 0.000 1.226 112 C CA -0.749 58.111 59.018 -0.264 0.000 1.450 112 C CB 0.402 27.755 27.740 -0.644 0.000 2.123 112 C HN 0.910 nan 8.230 nan 0.000 0.454 113 D N 7.469 127.879 120.400 0.017 0.000 2.428 113 D HA 0.310 4.950 4.640 0.001 0.000 0.221 113 D C -1.868 174.434 176.300 0.004 0.000 1.123 113 D CA -1.961 52.053 54.000 0.023 0.000 0.869 113 D CB 1.332 42.177 40.800 0.075 0.000 1.032 113 D HN 0.481 nan 8.370 nan 0.000 0.506 114 P HA 0.023 nan 4.420 nan 0.000 0.226 114 P C -0.162 176.906 177.300 -0.387 0.000 1.783 114 P CA -0.375 62.468 63.100 -0.428 0.000 0.980 114 P CB -0.158 31.211 31.700 -0.551 0.000 1.967 115 V N 2.571 122.437 119.914 -0.081 0.000 2.486 115 V HA -0.063 4.058 4.120 0.001 0.000 0.290 115 V C 1.731 177.872 176.094 0.078 0.000 0.991 115 V CA 1.253 63.585 62.300 0.053 0.000 1.142 115 V CB -0.498 31.452 31.823 0.212 0.000 0.926 115 V HN 0.422 nan 8.190 nan 0.000 0.472 116 M N 2.752 122.332 119.600 -0.034 0.000 2.188 116 M HA 0.409 4.889 4.480 0.001 0.000 0.310 116 M C 0.766 176.962 176.300 -0.173 0.000 0.993 116 M CA 0.744 56.019 55.300 -0.040 0.000 1.127 116 M CB 1.475 33.968 32.600 -0.178 0.000 1.927 116 M HN 0.840 nan 8.290 nan 0.000 0.655 117 G N -0.250 108.319 108.800 -0.384 0.000 2.333 117 G HA2 0.216 4.176 3.960 0.001 0.000 0.288 117 G HA3 0.216 4.176 3.960 0.001 0.000 0.288 117 G C -2.407 172.253 174.900 -0.400 0.000 1.286 117 G CA -0.581 44.016 45.100 -0.840 0.000 0.865 117 G HN 0.051 nan 8.290 nan 0.000 0.506 118 D N -0.366 119.778 120.400 -0.426 0.000 2.581 118 D HA 0.541 5.181 4.640 0.001 0.000 0.232 118 D C -0.622 175.283 176.300 -0.657 0.000 1.143 118 D CA -0.308 53.507 54.000 -0.309 0.000 0.881 118 D CB 2.171 42.867 40.800 -0.173 0.000 1.500 118 D HN 0.572 nan 8.370 nan 0.000 0.458 119 Q N 1.758 121.310 119.800 -0.412 0.000 2.301 119 Q HA 0.619 4.959 4.340 0.001 0.000 0.267 119 Q C -0.989 174.864 176.000 -0.245 0.000 1.035 119 Q CA -0.546 54.999 55.803 -0.430 0.000 0.856 119 Q CB 2.303 30.913 28.738 -0.215 0.000 1.337 119 Q HN 0.423 nan 8.270 nan 0.000 0.450 120 R N 1.023 121.391 120.500 -0.221 0.000 2.771 120 R HA 0.289 4.630 4.340 0.001 0.000 0.274 120 R C 0.690 176.921 176.300 -0.114 0.000 0.987 120 R CA -0.700 55.316 56.100 -0.141 0.000 0.908 120 R CB 1.128 31.346 30.300 -0.136 0.000 1.213 120 R HN 0.693 nan 8.270 nan 0.000 0.468 121 N N 0.722 119.377 118.700 -0.075 0.000 2.231 121 N HA -0.307 4.434 4.740 0.001 0.000 0.199 121 N C 1.514 177.002 175.510 -0.038 0.000 0.965 121 N CA 2.319 55.340 53.050 -0.048 0.000 0.919 121 N CB -0.812 37.654 38.487 -0.035 0.000 1.067 121 N HN 0.799 nan 8.380 nan 0.000 0.583 122 G N -0.279 108.492 108.800 -0.048 0.000 2.454 122 G HA2 -0.074 3.887 3.960 0.001 0.000 0.214 122 G HA3 -0.074 3.887 3.960 0.001 0.000 0.214 122 G C 1.022 175.901 174.900 -0.035 0.000 1.217 122 G CA 0.971 46.052 45.100 -0.032 0.000 0.799 122 G HN 0.297 nan 8.290 nan 0.000 0.538 123 E N -1.532 118.616 120.200 -0.087 0.000 4.510 123 E HA 0.475 4.826 4.350 0.001 0.000 0.137 123 E C -0.048 176.349 176.600 -0.337 0.000 1.210 123 E CA 0.064 56.406 56.400 -0.098 0.000 0.746 123 E CB 0.302 29.980 29.700 -0.036 0.000 2.029 123 E HN 0.376 nan 8.360 nan 0.000 0.467 124 G N -0.308 108.217 108.800 -0.459 0.000 2.660 124 G HA2 0.610 4.571 3.960 0.001 0.000 0.290 124 G HA3 0.610 4.571 3.960 0.001 0.000 0.290 124 G C -1.809 172.730 174.900 -0.602 0.000 1.432 124 G CA 0.005 44.413 45.100 -1.154 0.000 0.807 124 G HN 0.407 nan 8.290 nan 0.000 0.485 125 A N 0.737 123.190 122.820 -0.613 0.000 2.375 125 A HA 0.717 5.037 4.320 0.001 0.000 0.291 125 A C -0.025 177.490 177.584 -0.115 0.000 1.160 125 A CA -0.461 51.452 52.037 -0.208 0.000 0.747 125 A CB 0.785 19.693 19.000 -0.153 0.000 1.170 125 A HN 0.622 nan 8.150 nan 0.000 0.458 126 M N 1.976 121.615 119.600 0.065 0.000 2.242 126 M HA 0.255 4.735 4.480 0.001 0.000 0.344 126 M C 0.247 176.598 176.300 0.086 0.000 1.140 126 M CA 0.415 55.751 55.300 0.059 0.000 1.160 126 M CB 0.689 33.357 32.600 0.113 0.000 1.491 126 M HN 0.870 nan 8.290 nan 0.000 0.459 127 Y N 1.170 121.536 120.300 0.110 0.000 2.343 127 Y HA 0.084 4.634 4.550 0.001 0.000 0.294 127 Y C 1.131 177.119 175.900 0.147 0.000 1.122 127 Y CA -0.454 57.700 58.100 0.089 0.000 1.173 127 Y CB 0.244 38.727 38.460 0.037 0.000 1.077 127 Y HN 0.532 nan 8.280 nan 0.000 0.542 128 V N -0.705 119.412 119.914 0.338 0.000 2.997 128 V HA 0.416 4.536 4.120 0.001 0.000 0.311 128 V C -2.375 173.811 176.094 0.152 0.000 1.066 128 V CA -2.588 59.857 62.300 0.242 0.000 1.039 128 V CB 0.812 32.786 31.823 0.251 0.000 1.081 128 V HN -0.120 nan 8.190 nan 0.000 0.467 129 P HA 0.185 nan 4.420 nan 0.000 0.272 129 P C -0.190 177.156 177.300 0.077 0.000 1.223 129 P CA 0.029 63.180 63.100 0.084 0.000 0.784 129 P CB 0.701 32.440 31.700 0.065 0.000 0.923 130 D N 1.051 121.488 120.400 0.062 0.000 2.263 130 D HA -0.211 4.430 4.640 0.001 0.000 0.208 130 D C 1.024 177.351 176.300 0.044 0.000 0.971 130 D CA 1.071 55.101 54.000 0.049 0.000 0.867 130 D CB -0.851 39.972 40.800 0.038 0.000 0.929 130 D HN 0.475 nan 8.370 nan 0.000 0.492 131 D N 0.897 121.323 120.400 0.042 0.000 2.310 131 D HA -0.161 4.480 4.640 0.001 0.000 0.212 131 D C 2.046 178.367 176.300 0.034 0.000 0.965 131 D CA 0.164 54.183 54.000 0.032 0.000 0.879 131 D CB -0.476 40.340 40.800 0.026 0.000 0.921 131 D HN 0.296 nan 8.370 nan 0.000 0.510 132 L N -0.234 121.022 121.223 0.055 0.000 2.217 132 L HA -0.107 4.233 4.340 0.001 0.000 0.211 132 L C 2.387 179.330 176.870 0.121 0.000 1.107 132 L CA 0.118 54.995 54.840 0.063 0.000 0.783 132 L CB -0.238 41.892 42.059 0.119 0.000 0.919 132 L HN 0.080 nan 8.230 nan 0.000 0.442 133 L N 1.204 122.497 121.223 0.116 0.000 1.971 133 L HA -0.152 4.189 4.340 0.001 0.000 0.215 133 L C -0.380 176.544 176.870 0.090 0.000 1.072 133 L CA 2.410 57.314 54.840 0.107 0.000 0.758 133 L CB -2.053 40.024 42.059 0.030 0.000 0.889 133 L HN 0.058 nan 8.230 nan 0.000 0.433 134 P HA -0.155 nan 4.420 nan 0.000 0.214 134 P C 2.147 179.465 177.300 0.031 0.000 1.163 134 P CA 1.829 64.948 63.100 0.031 0.000 0.889 134 P CB -0.065 31.645 31.700 0.016 0.000 0.790 135 V N -1.707 118.211 119.914 0.006 0.000 2.282 135 V HA -0.305 3.816 4.120 0.001 0.000 0.249 135 V C 2.222 178.302 176.094 -0.024 0.000 1.057 135 V CA 1.917 64.191 62.300 -0.042 0.000 1.032 135 V CB -1.485 30.268 31.823 -0.116 0.000 0.645 135 V HN 0.085 nan 8.190 nan 0.000 0.447 136 Y N 0.039 120.342 120.300 0.006 0.000 2.097 136 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 136 Y C 2.860 178.754 175.900 -0.010 0.000 1.152 136 Y CA 2.329 60.430 58.100 0.001 0.000 1.136 136 Y CB -0.245 38.208 38.460 -0.011 0.000 0.975 136 Y HN 0.061 nan 8.280 nan 0.000 0.498 137 R N 0.441 121.036 120.500 0.158 0.000 2.082 137 R HA -0.203 4.138 4.340 0.001 0.000 0.234 137 R C 2.038 178.368 176.300 0.049 0.000 1.136 137 R CA 2.237 58.380 56.100 0.071 0.000 0.935 137 R CB -0.204 30.118 30.300 0.037 0.000 0.842 137 R HN 0.390 nan 8.270 nan 0.000 0.430 138 E N -0.389 119.834 120.200 0.039 0.000 2.016 138 E HA -0.138 4.213 4.350 0.001 0.000 0.190 138 E C 2.081 178.696 176.600 0.024 0.000 0.985 138 E CA 1.443 57.858 56.400 0.024 0.000 0.802 138 E CB 0.156 29.865 29.700 0.014 0.000 0.762 138 E HN 0.319 nan 8.360 nan 0.000 0.448 139 K N 0.230 120.641 120.400 0.017 0.000 2.121 139 K HA 0.039 4.359 4.320 0.001 0.000 0.203 139 K C 2.243 178.865 176.600 0.036 0.000 1.041 139 K CA 0.551 56.846 56.287 0.013 0.000 0.969 139 K CB -0.034 32.457 32.500 -0.015 0.000 0.799 139 K HN -0.074 nan 8.250 nan 0.000 0.456 140 V N 2.020 121.958 119.914 0.041 0.000 2.231 140 V HA -0.261 3.859 4.120 0.001 0.000 0.239 140 V C 2.387 178.559 176.094 0.131 0.000 1.035 140 V CA 1.822 64.185 62.300 0.105 0.000 0.989 140 V CB -0.712 31.177 31.823 0.111 0.000 0.636 140 V HN 0.036 nan 8.190 nan 0.000 0.457 141 V N 0.528 120.515 119.914 0.122 0.000 2.311 141 V HA -0.246 3.874 4.120 0.001 0.000 0.256 141 V C 0.046 176.165 176.094 0.041 0.000 1.077 141 V CA 2.707 65.039 62.300 0.054 0.000 1.067 141 V CB -2.360 29.483 31.823 0.034 0.000 0.659 141 V HN 0.510 nan 8.190 nan 0.000 0.451 142 P HA -0.102 nan 4.420 nan 0.000 0.226 142 P C 1.473 178.811 177.300 0.064 0.000 1.146 142 P CA 1.641 64.769 63.100 0.047 0.000 0.773 142 P CB -0.101 31.623 31.700 0.041 0.000 0.772 143 V N -5.861 114.112 119.914 0.098 0.000 3.645 143 V HA 0.494 4.614 4.120 0.001 0.000 0.275 143 V C 0.835 177.058 176.094 0.214 0.000 1.356 143 V CA 0.077 62.465 62.300 0.147 0.000 1.051 143 V CB -0.707 31.215 31.823 0.166 0.000 0.828 143 V HN -0.079 nan 8.190 nan 0.000 0.441 144 A N 0.948 123.824 122.820 0.094 0.000 2.386 144 A HA 0.411 4.732 4.320 0.001 0.000 0.248 144 A C 0.653 178.222 177.584 -0.025 0.000 1.082 144 A CA 0.496 52.452 52.037 -0.134 0.000 0.789 144 A CB 0.106 18.854 19.000 -0.420 0.000 1.025 144 A HN 0.483 nan 8.150 nan 0.000 0.490 145 D N 0.115 120.515 120.400 -0.000 0.000 2.441 145 D HA 0.276 4.917 4.640 0.001 0.000 0.210 145 D C -0.373 175.945 176.300 0.029 0.000 1.102 145 D CA 0.825 54.856 54.000 0.051 0.000 0.840 145 D CB 0.497 41.365 40.800 0.115 0.000 0.990 145 D HN 0.467 nan 8.370 nan 0.000 0.505 146 I N 1.634 122.187 120.570 -0.028 0.000 2.710 146 I HA 0.266 4.436 4.170 0.001 0.000 0.290 146 I C -1.152 174.916 176.117 -0.083 0.000 1.318 146 I CA -0.845 60.442 61.300 -0.022 0.000 1.045 146 I CB 2.724 40.739 38.000 0.024 0.000 1.307 146 I HN -0.203 nan 8.210 nan 0.000 0.424 147 I N 2.215 122.742 120.570 -0.072 0.000 2.647 147 I HA 0.670 4.840 4.170 0.001 0.000 0.295 147 I C -0.186 175.913 176.117 -0.031 0.000 1.078 147 I CA -0.417 60.832 61.300 -0.085 0.000 1.048 147 I CB 2.497 40.426 38.000 -0.119 0.000 1.239 147 I HN 0.581 nan 8.210 nan 0.000 0.421 148 T N 1.849 116.399 114.554 -0.008 0.000 3.514 148 T HA 0.559 4.910 4.350 0.001 0.000 0.259 148 T C -2.709 171.976 174.700 -0.025 0.000 1.466 148 T CA -1.615 60.511 62.100 0.043 0.000 1.562 148 T CB 0.005 68.991 68.868 0.195 0.000 0.924 148 T HN 0.428 nan 8.240 nan 0.000 0.678 149 P HA 0.335 nan 4.420 nan 0.000 0.276 149 P C 0.168 177.412 177.300 -0.093 0.000 1.261 149 P CA -0.601 62.440 63.100 -0.099 0.000 0.800 149 P CB 0.716 32.340 31.700 -0.127 0.000 1.066 150 N N -0.408 118.244 118.700 -0.082 0.000 2.366 150 N HA 0.028 4.769 4.740 0.001 0.000 0.277 150 N C 1.120 176.605 175.510 -0.042 0.000 1.275 150 N CA -0.445 52.575 53.050 -0.049 0.000 0.964 150 N CB 0.229 38.722 38.487 0.010 0.000 1.167 150 N HN 0.496 nan 8.380 nan 0.000 0.568 151 Q N -0.155 119.640 119.800 -0.008 0.000 2.123 151 Q HA -0.101 4.239 4.340 0.001 0.000 0.196 151 Q C 1.643 177.661 176.000 0.030 0.000 0.958 151 Q CA 0.948 56.746 55.803 -0.008 0.000 0.841 151 Q CB -0.051 28.683 28.738 -0.006 0.000 0.915 151 Q HN 0.634 nan 8.270 nan 0.000 0.455 152 F N 2.176 122.057 119.950 -0.115 0.000 2.046 152 F HA -0.199 4.329 4.527 0.001 0.000 0.297 152 F C 1.759 177.482 175.800 -0.127 0.000 1.123 152 F CA 2.179 60.106 58.000 -0.123 0.000 1.199 152 F CB -0.396 38.518 39.000 -0.143 0.000 0.972 152 F HN 0.166 nan 8.300 nan 0.000 0.474 153 E N 0.253 120.346 120.200 -0.179 0.000 2.038 153 E HA -0.246 4.105 4.350 0.001 0.000 0.195 153 E C 2.381 178.832 176.600 -0.248 0.000 1.000 153 E CA 1.291 57.509 56.400 -0.303 0.000 0.803 153 E CB -0.623 28.953 29.700 -0.206 0.000 0.750 153 E HN 0.476 nan 8.360 nan 0.000 0.448 154 A N 1.490 124.214 122.820 -0.160 0.000 1.908 154 A HA -0.286 4.034 4.320 0.001 0.000 0.218 154 A C 1.983 179.485 177.584 -0.137 0.000 1.181 154 A CA 1.853 53.810 52.037 -0.133 0.000 0.627 154 A CB -0.540 18.404 19.000 -0.095 0.000 0.818 154 A HN 0.199 nan 8.150 nan 0.000 0.445 155 E N -0.290 119.827 120.200 -0.139 0.000 2.051 155 E HA -0.151 4.199 4.350 0.001 0.000 0.192 155 E C 1.970 178.465 176.600 -0.175 0.000 0.991 155 E CA 1.177 57.498 56.400 -0.132 0.000 0.799 155 E CB -0.288 29.356 29.700 -0.094 0.000 0.748 155 E HN 0.617 nan 8.360 nan 0.000 0.449 156 L N 0.543 121.592 121.223 -0.290 0.000 2.079 156 L HA -0.234 4.107 4.340 0.001 0.000 0.210 156 L C 2.373 179.133 176.870 -0.184 0.000 1.081 156 L CA 0.944 55.605 54.840 -0.297 0.000 0.752 156 L CB -0.319 41.457 42.059 -0.472 0.000 0.896 156 L HN 0.210 nan 8.230 nan 0.000 0.433 157 L N -0.808 120.313 121.223 -0.169 0.000 1.988 157 L HA -0.177 4.163 4.340 0.001 0.000 0.207 157 L C 2.792 179.617 176.870 -0.075 0.000 1.071 157 L CA 1.964 56.738 54.840 -0.109 0.000 0.744 157 L CB -0.885 41.106 42.059 -0.113 0.000 0.893 157 L HN 0.402 nan 8.230 nan 0.000 0.433 158 T N -3.339 111.168 114.554 -0.077 0.000 2.995 158 T HA 0.049 4.399 4.350 0.001 0.000 0.269 158 T C 1.565 176.237 174.700 -0.048 0.000 1.091 158 T CA 0.758 62.827 62.100 -0.053 0.000 1.128 158 T CB 0.003 68.841 68.868 -0.049 0.000 0.891 158 T HN 0.545 nan 8.240 nan 0.000 0.492 159 G N 1.337 110.099 108.800 -0.064 0.000 2.179 159 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 159 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 159 G C 0.127 175.000 174.900 -0.044 0.000 0.977 159 G CA 0.188 45.257 45.100 -0.052 0.000 0.641 159 G HN 0.859 nan 8.290 nan 0.000 0.533 160 R N 0.469 120.938 120.500 -0.052 0.000 2.346 160 R HA 0.584 4.924 4.340 0.001 0.000 0.311 160 R C -0.002 176.247 176.300 -0.085 0.000 0.983 160 R CA -0.721 55.349 56.100 -0.051 0.000 0.880 160 R CB 0.590 30.867 30.300 -0.038 0.000 1.100 160 R HN 0.129 nan 8.270 nan 0.000 0.453 161 K N 4.086 124.420 120.400 -0.111 0.000 2.258 161 K HA 0.204 4.524 4.320 0.001 0.000 0.284 161 K C -0.693 175.669 176.600 -0.396 0.000 1.051 161 K CA -0.497 55.662 56.287 -0.213 0.000 0.923 161 K CB 0.661 33.047 32.500 -0.189 0.000 1.046 161 K HN 0.406 nan 8.250 nan 0.000 0.474 162 I N 5.259 125.634 120.570 -0.325 0.000 2.337 162 I HA 0.059 4.229 4.170 0.001 0.000 0.291 162 I C 0.879 176.796 176.117 -0.333 0.000 1.046 162 I CA 0.126 61.262 61.300 -0.273 0.000 1.324 162 I CB 0.867 38.795 38.000 -0.120 0.000 1.409 162 I HN 0.720 nan 8.210 nan 0.000 0.494 163 H N 3.021 122.092 119.070 0.001 0.000 2.729 163 H HA 0.310 4.866 4.556 0.001 0.000 0.263 163 H C 0.553 175.879 175.328 -0.003 0.000 0.961 163 H CA 0.357 56.404 56.048 -0.001 0.000 1.217 163 H CB 0.586 30.347 29.762 -0.001 0.000 1.447 163 H HN 0.607 nan 8.280 nan 0.000 0.496 164 S N -1.068 114.688 115.700 0.093 0.000 2.794 164 S HA 0.209 4.679 4.470 0.001 0.000 0.299 164 S C 0.858 175.474 174.600 0.026 0.000 1.179 164 S CA -0.828 57.405 58.200 0.055 0.000 0.838 164 S CB 3.003 66.236 63.200 0.056 0.000 1.206 164 S HN 0.093 nan 8.310 nan 0.000 0.523 165 Q N 0.214 120.026 119.800 0.020 0.000 2.049 165 Q HA -0.126 4.214 4.340 0.001 0.000 0.198 165 Q C 1.915 177.924 176.000 0.014 0.000 0.971 165 Q CA 1.974 57.785 55.803 0.014 0.000 0.833 165 Q CB -0.285 28.461 28.738 0.013 0.000 0.896 165 Q HN 0.830 nan 8.270 nan 0.000 0.434 166 E N 0.969 121.180 120.200 0.018 0.000 2.077 166 E HA -0.257 4.093 4.350 0.001 0.000 0.193 166 E C 1.650 178.261 176.600 0.017 0.000 0.989 166 E CA 1.867 58.278 56.400 0.017 0.000 0.800 166 E CB -0.205 29.505 29.700 0.018 0.000 0.746 166 E HN 0.410 nan 8.360 nan 0.000 0.452 167 E N -0.350 119.862 120.200 0.020 0.000 2.118 167 E HA -0.234 4.117 4.350 0.001 0.000 0.195 167 E C 1.885 178.484 176.600 -0.002 0.000 0.992 167 E CA 1.328 57.736 56.400 0.014 0.000 0.804 167 E CB -0.333 29.380 29.700 0.022 0.000 0.741 167 E HN 0.413 nan 8.360 nan 0.000 0.458 168 A N 0.922 123.740 122.820 -0.003 0.000 1.858 168 A HA -0.168 4.152 4.320 0.001 0.000 0.216 168 A C 2.201 179.788 177.584 0.005 0.000 1.190 168 A CA 1.358 53.390 52.037 -0.009 0.000 0.617 168 A CB -0.822 18.173 19.000 -0.007 0.000 0.827 168 A HN 0.329 nan 8.150 nan 0.000 0.443 169 L N -0.480 120.753 121.223 0.016 0.000 2.129 169 L HA -0.202 4.139 4.340 0.001 0.000 0.212 169 L C 2.372 179.265 176.870 0.038 0.000 1.087 169 L CA 1.396 56.255 54.840 0.031 0.000 0.757 169 L CB -0.602 41.474 42.059 0.028 0.000 0.896 169 L HN 0.474 nan 8.230 nan 0.000 0.434 170 E N -0.590 119.625 120.200 0.025 0.000 2.435 170 E HA -0.072 4.279 4.350 0.001 0.000 0.195 170 E C 2.100 178.714 176.600 0.023 0.000 1.029 170 E CA 0.544 56.959 56.400 0.025 0.000 0.865 170 E CB 0.411 30.122 29.700 0.017 0.000 0.833 170 E HN 0.330 nan 8.360 nan 0.000 0.510 171 V N 0.806 120.727 119.914 0.011 0.000 3.174 171 V HA -0.073 4.047 4.120 0.001 0.000 0.254 171 V C 2.071 178.165 176.094 0.000 0.000 1.120 171 V CA 0.710 63.007 62.300 -0.005 0.000 1.114 171 V CB -0.129 31.676 31.823 -0.030 0.000 0.756 171 V HN 0.252 nan 8.190 nan 0.000 0.467 172 M N -0.429 119.186 119.600 0.024 0.000 2.200 172 M HA -0.124 4.356 4.480 0.001 0.000 0.265 172 M C 1.830 178.213 176.300 0.137 0.000 1.066 172 M CA 1.689 57.007 55.300 0.030 0.000 1.127 172 M CB -0.547 32.094 32.600 0.068 0.000 1.379 172 M HN 0.284 nan 8.290 nan 0.000 0.420 173 D N 0.660 121.171 120.400 0.186 0.000 2.104 173 D HA -0.144 4.496 4.640 0.001 0.000 0.194 173 D C 1.866 178.245 176.300 0.132 0.000 0.994 173 D CA 1.394 55.517 54.000 0.205 0.000 0.830 173 D CB -0.181 40.672 40.800 0.089 0.000 0.959 173 D HN 0.250 nan 8.370 nan 0.000 0.452 174 M N -0.245 119.394 119.600 0.064 0.000 2.144 174 M HA -0.153 4.327 4.480 0.001 0.000 0.260 174 M C 1.962 178.276 176.300 0.024 0.000 1.067 174 M CA 1.059 56.380 55.300 0.034 0.000 1.095 174 M CB -0.072 32.533 32.600 0.009 0.000 1.365 174 M HN 0.073 nan 8.290 nan 0.000 0.406 175 L N -1.506 119.717 121.223 -0.001 0.000 2.005 175 L HA -0.244 4.097 4.340 0.001 0.000 0.207 175 L C 2.619 179.464 176.870 -0.042 0.000 1.072 175 L CA 1.155 55.960 54.840 -0.058 0.000 0.744 175 L CB -1.146 40.831 42.059 -0.137 0.000 0.895 175 L HN 0.368 nan 8.230 nan 0.000 0.433 176 H N -0.149 118.920 119.070 -0.001 0.000 2.289 176 H HA -0.197 4.359 4.556 0.001 0.000 0.294 176 H C 2.563 177.896 175.328 0.008 0.000 1.095 176 H CA 2.146 58.197 56.048 0.006 0.000 1.256 176 H CB -0.401 29.366 29.762 0.008 0.000 1.359 176 H HN 0.390 nan 8.280 nan 0.000 0.487 177 S N 0.440 116.230 115.700 0.150 0.000 2.469 177 S HA -0.110 4.361 4.470 0.001 0.000 0.238 177 S C 2.147 176.779 174.600 0.053 0.000 0.998 177 S CA 0.792 59.041 58.200 0.081 0.000 0.957 177 S CB -0.355 62.880 63.200 0.058 0.000 0.764 177 S HN 0.282 nan 8.310 nan 0.000 0.514 178 M N 0.348 119.973 119.600 0.041 0.000 2.254 178 M HA 0.162 4.643 4.480 0.001 0.000 0.265 178 M C 2.056 178.372 176.300 0.027 0.000 1.066 178 M CA 1.505 56.819 55.300 0.023 0.000 1.123 178 M CB -0.406 32.196 32.600 0.003 0.000 1.388 178 M HN 0.708 nan 8.290 nan 0.000 0.425 179 G N -0.977 107.843 108.800 0.033 0.000 4.455 179 G HA2 -0.021 3.940 3.960 0.001 0.000 0.182 179 G HA3 -0.021 3.940 3.960 0.001 0.000 0.182 179 G C -2.384 172.541 174.900 0.041 0.000 1.631 179 G CA -0.769 44.354 45.100 0.039 0.000 0.878 179 G HN 0.178 nan 8.290 nan 0.000 0.295 180 P HA 0.227 nan 4.420 nan 0.000 0.255 180 P C -0.485 176.836 177.300 0.035 0.000 1.161 180 P CA 0.620 63.710 63.100 -0.016 0.000 0.768 180 P CB 0.436 32.081 31.700 -0.092 0.000 0.746 181 D N 0.818 121.275 120.400 0.094 0.000 2.352 181 D HA 0.006 4.647 4.640 0.001 0.000 0.232 181 D C 0.129 176.546 176.300 0.195 0.000 1.055 181 D CA 1.113 55.224 54.000 0.184 0.000 0.891 181 D CB 0.036 40.911 40.800 0.126 0.000 0.897 181 D HN 0.256 nan 8.370 nan 0.000 0.529 182 T N -0.384 114.210 114.554 0.067 0.000 2.971 182 T HA 0.496 4.846 4.350 0.001 0.000 0.304 182 T C -0.940 173.702 174.700 -0.098 0.000 1.038 182 T CA -0.542 61.582 62.100 0.041 0.000 1.007 182 T CB 2.477 71.385 68.868 0.067 0.000 1.055 182 T HN -0.361 nan 8.240 nan 0.000 0.451 183 V N 3.232 123.074 119.914 -0.121 0.000 2.760 183 V HA 0.715 4.835 4.120 0.001 0.000 0.309 183 V C -0.986 175.091 176.094 -0.030 0.000 1.077 183 V CA -0.686 61.525 62.300 -0.147 0.000 0.910 183 V CB 2.320 33.957 31.823 -0.309 0.000 1.008 183 V HN 0.700 nan 8.190 nan 0.000 0.424 184 V N 5.552 125.463 119.914 -0.004 0.000 2.509 184 V HA 0.402 4.523 4.120 0.001 0.000 0.289 184 V C -0.518 175.571 176.094 -0.007 0.000 1.026 184 V CA -0.404 61.920 62.300 0.041 0.000 0.872 184 V CB 1.849 33.758 31.823 0.145 0.000 1.017 184 V HN 0.656 nan 8.190 nan 0.000 0.436 185 I N 4.805 125.357 120.570 -0.031 0.000 2.406 185 I HA 0.100 4.270 4.170 0.001 0.000 0.293 185 I C 1.852 177.903 176.117 -0.109 0.000 1.101 185 I CA 0.460 61.720 61.300 -0.066 0.000 1.334 185 I CB 0.982 38.952 38.000 -0.051 0.000 1.421 185 I HN 0.790 nan 8.210 nan 0.000 0.513 186 T N 1.489 115.928 114.554 -0.192 0.000 3.113 186 T HA 0.029 4.380 4.350 0.001 0.000 0.263 186 T C 0.644 175.175 174.700 -0.282 0.000 1.143 186 T CA 0.482 62.353 62.100 -0.382 0.000 1.090 186 T CB -0.020 68.460 68.868 -0.647 0.000 0.922 186 T HN 0.661 nan 8.240 nan 0.000 0.521 187 S N -0.215 115.387 115.700 -0.162 0.000 2.597 187 S HA 0.572 5.042 4.470 0.001 0.000 0.274 187 S C -1.147 173.411 174.600 -0.070 0.000 1.132 187 S CA -0.168 57.966 58.200 -0.110 0.000 0.835 187 S CB 1.302 64.439 63.200 -0.106 0.000 1.092 187 S HN 1.184 nan 8.310 nan 0.000 0.457 188 S N 0.770 116.439 115.700 -0.050 0.000 2.587 188 S HA 0.486 4.957 4.470 0.001 0.000 0.269 188 S C -0.262 174.320 174.600 -0.030 0.000 1.154 188 S CA -0.834 57.344 58.200 -0.036 0.000 0.824 188 S CB 0.589 63.771 63.200 -0.031 0.000 1.118 188 S HN 0.777 nan 8.310 nan 0.000 0.462 189 N N -0.195 118.489 118.700 -0.027 0.000 2.463 189 N HA 0.211 4.951 4.740 0.001 0.000 0.181 189 N C -0.108 175.394 175.510 -0.013 0.000 1.078 189 N CA 0.065 53.101 53.050 -0.024 0.000 0.902 189 N CB -0.264 38.209 38.487 -0.024 0.000 0.970 189 N HN 0.449 nan 8.380 nan 0.000 0.451 190 L N 1.853 123.070 121.223 -0.009 0.000 2.525 190 L HA 0.009 4.349 4.340 0.001 0.000 0.278 190 L C 0.392 177.261 176.870 -0.002 0.000 1.218 190 L CA -0.282 54.558 54.840 -0.001 0.000 0.878 190 L CB 0.213 42.273 42.059 0.001 0.000 1.127 190 L HN 0.174 nan 8.230 nan 0.000 0.492 191 L N 3.261 124.483 121.223 -0.003 0.000 2.476 191 L HA 0.336 4.677 4.340 0.001 0.000 0.255 191 L C 0.270 177.140 176.870 0.000 0.000 1.218 191 L CA 0.471 55.306 54.840 -0.008 0.000 0.819 191 L CB 1.182 43.231 42.059 -0.015 0.000 1.119 191 L HN 0.801 nan 8.230 nan 0.000 0.485 192 S N 0.500 116.200 115.700 -0.000 0.000 2.632 192 S HA 0.572 5.042 4.470 0.001 0.000 0.289 192 S C -2.392 172.209 174.600 0.001 0.000 1.115 192 S CA -1.171 57.038 58.200 0.016 0.000 0.889 192 S CB 1.212 64.446 63.200 0.056 0.000 1.116 192 S HN 0.507 nan 8.310 nan 0.000 0.486 193 P HA 0.097 nan 4.420 nan 0.000 0.278 193 P C 0.134 177.422 177.300 -0.020 0.000 1.366 193 P CA 0.583 63.683 63.100 0.000 0.000 0.750 193 P CB -0.156 31.553 31.700 0.015 0.000 1.271 194 R N -2.105 118.360 120.500 -0.059 0.000 2.518 194 R HA 0.386 4.726 4.340 0.001 0.000 0.419 194 R C 0.453 176.560 176.300 -0.322 0.000 0.902 194 R CA 0.137 56.128 56.100 -0.182 0.000 1.146 194 R CB 0.831 31.012 30.300 -0.198 0.000 1.652 194 R HN 0.165 nan 8.270 nan 0.000 0.555 195 G N 1.105 109.788 108.800 -0.196 0.000 2.699 195 G HA2 -0.283 3.677 3.960 0.001 0.000 0.686 195 G HA3 -0.283 3.677 3.960 0.001 0.000 0.686 195 G C 0.364 175.161 174.900 -0.172 0.000 1.301 195 G CA -0.191 44.794 45.100 -0.191 0.000 0.816 195 G HN 0.153 nan 8.290 nan 0.000 0.595 196 S N -0.929 114.699 115.700 -0.121 0.000 2.603 196 S HA 0.027 4.498 4.470 0.001 0.000 0.229 196 S C 1.345 175.887 174.600 -0.097 0.000 0.972 196 S CA 1.615 59.766 58.200 -0.083 0.000 0.935 196 S CB 0.213 63.376 63.200 -0.063 0.000 0.769 196 S HN 0.696 nan 8.310 nan 0.000 0.536 197 D N -0.067 120.223 120.400 -0.183 0.000 2.371 197 D HA 0.111 4.751 4.640 0.001 0.000 0.221 197 D C -0.050 176.206 176.300 -0.073 0.000 0.986 197 D CA 0.688 54.559 54.000 -0.216 0.000 0.899 197 D CB 0.129 40.724 40.800 -0.343 0.000 0.902 197 D HN 0.413 nan 8.370 nan 0.000 0.530 198 Y N -0.704 119.490 120.300 -0.177 0.000 2.876 198 Y HA 0.574 5.124 4.550 0.001 0.000 0.318 198 Y C 0.014 175.856 175.900 -0.097 0.000 1.275 198 Y CA -1.526 56.482 58.100 -0.154 0.000 1.144 198 Y CB 0.499 38.897 38.460 -0.102 0.000 1.376 198 Y HN -0.345 nan 8.280 nan 0.000 0.589 199 L N 1.726 123.012 121.223 0.106 0.000 2.464 199 L HA 0.441 4.782 4.340 0.001 0.000 0.266 199 L C -1.147 175.730 176.870 0.012 0.000 0.965 199 L CA -0.578 54.277 54.840 0.025 0.000 0.833 199 L CB 2.415 44.467 42.059 -0.011 0.000 1.296 199 L HN 0.584 nan 8.230 nan 0.000 0.405 200 M N 3.129 122.733 119.600 0.005 0.000 2.404 200 M HA 0.753 5.233 4.480 0.001 0.000 0.338 200 M C -0.926 175.358 176.300 -0.028 0.000 1.150 200 M CA -0.332 54.968 55.300 -0.000 0.000 1.016 200 M CB 1.994 34.603 32.600 0.014 0.000 1.672 200 M HN 0.700 nan 8.290 nan 0.000 0.448 201 A N 4.148 126.950 122.820 -0.030 0.000 2.435 201 A HA 0.825 5.146 4.320 0.001 0.000 0.304 201 A C -1.905 175.670 177.584 -0.016 0.000 1.064 201 A CA -0.678 51.331 52.037 -0.047 0.000 0.727 201 A CB 1.507 20.459 19.000 -0.079 0.000 1.284 201 A HN 0.690 nan 8.150 nan 0.000 0.415 202 L N 0.666 121.881 121.223 -0.013 0.000 2.333 202 L HA 0.850 5.191 4.340 0.001 0.000 0.269 202 L C 0.591 177.478 176.870 0.028 0.000 1.010 202 L CA -0.085 54.761 54.840 0.010 0.000 0.818 202 L CB 2.095 44.158 42.059 0.006 0.000 1.306 202 L HN 0.956 nan 8.230 nan 0.000 0.430 203 G N 0.016 108.844 108.800 0.048 0.000 2.719 203 G HA2 0.612 4.572 3.960 0.001 0.000 0.298 203 G HA3 0.612 4.572 3.960 0.001 0.000 0.298 203 G C -1.523 173.429 174.900 0.086 0.000 1.433 203 G CA -0.372 44.770 45.100 0.069 0.000 1.034 203 G HN 0.648 nan 8.290 nan 0.000 0.517 204 S N 0.989 116.762 115.700 0.121 0.000 2.649 204 S HA 0.616 5.086 4.470 0.001 0.000 0.274 204 S C -1.055 173.727 174.600 0.303 0.000 1.176 204 S CA -0.741 57.573 58.200 0.190 0.000 0.988 204 S CB 1.960 65.312 63.200 0.253 0.000 1.071 204 S HN 0.822 nan 8.310 nan 0.000 0.478 205 Q N 2.480 122.407 119.800 0.212 0.000 2.333 205 Q HA 0.549 4.890 4.340 0.001 0.000 0.267 205 Q C -0.727 175.321 176.000 0.081 0.000 1.012 205 Q CA -0.795 55.151 55.803 0.239 0.000 0.824 205 Q CB 1.323 30.146 28.738 0.142 0.000 1.290 205 Q HN 0.871 nan 8.270 nan 0.000 0.449 206 R N 1.252 121.765 120.500 0.021 0.000 2.287 206 R HA 0.326 4.666 4.340 0.001 0.000 0.316 206 R C -1.020 175.275 176.300 -0.008 0.000 1.050 206 R CA -0.530 55.501 56.100 -0.115 0.000 0.983 206 R CB 0.515 30.614 30.300 -0.336 0.000 1.140 206 R HN 0.475 nan 8.270 nan 0.000 0.528 207 T N 1.177 115.734 114.554 0.006 0.000 2.775 207 T HA 0.145 4.495 4.350 0.001 0.000 0.287 207 T C 0.406 175.113 174.700 0.011 0.000 0.909 207 T CA -0.740 61.373 62.100 0.022 0.000 1.081 207 T CB 0.634 69.517 68.868 0.026 0.000 0.891 207 T HN 0.583 nan 8.240 nan 0.000 0.544 208 R N 1.955 122.465 120.500 0.017 0.000 2.863 208 R HA 0.496 4.836 4.340 0.001 0.000 0.273 208 R C 0.333 176.641 176.300 0.013 0.000 1.057 208 R CA 0.563 56.670 56.100 0.012 0.000 1.191 208 R CB 0.078 30.389 30.300 0.018 0.000 1.104 208 R HN 0.930 nan 8.270 nan 0.000 0.519 209 A N 2.332 125.158 122.820 0.010 0.000 5.650 209 A HA 0.403 4.723 4.320 0.001 0.000 0.194 209 A C -2.416 175.174 177.584 0.008 0.000 0.895 209 A CA -0.914 51.129 52.037 0.010 0.000 0.804 209 A CB -0.431 18.574 19.000 0.009 0.000 2.103 209 A HN 0.648 nan 8.150 nan 0.000 1.022 210 P HA 0.206 nan 4.420 nan 0.000 0.295 210 P C -0.823 176.480 177.300 0.005 0.000 1.300 210 P CA 0.186 63.290 63.100 0.006 0.000 0.801 210 P CB 0.046 31.749 31.700 0.005 0.000 1.420 211 D N -1.187 119.216 120.400 0.004 0.000 2.881 211 D HA 0.237 4.877 4.640 0.001 0.000 0.240 211 D C 1.262 177.563 176.300 0.002 0.000 1.249 211 D CA 0.268 54.270 54.000 0.003 0.000 0.839 211 D CB -0.839 39.963 40.800 0.004 0.000 1.042 211 D HN 0.378 nan 8.370 nan 0.000 0.475 212 G N -0.902 107.899 108.800 0.001 0.000 2.921 212 G HA2 -0.014 3.947 3.960 0.001 0.000 0.213 212 G HA3 -0.014 3.947 3.960 0.001 0.000 0.213 212 G C 1.011 175.910 174.900 -0.002 0.000 1.143 212 G CA -0.130 44.970 45.100 -0.001 0.000 0.764 212 G HN 0.160 nan 8.290 nan 0.000 0.542 213 S N -1.759 113.941 115.700 -0.001 0.000 3.017 213 S HA -0.197 4.273 4.470 0.001 0.000 0.283 213 S C 0.442 175.039 174.600 -0.006 0.000 1.304 213 S CA 1.023 59.222 58.200 -0.001 0.000 1.224 213 S CB -1.363 61.837 63.200 0.000 0.000 1.480 213 S HN 0.528 nan 8.310 nan 0.000 0.698 214 V N -0.758 119.150 119.914 -0.010 0.000 3.158 214 V HA 0.978 5.098 4.120 0.001 0.000 0.311 214 V C -0.008 176.075 176.094 -0.018 0.000 1.181 214 V CA -0.593 61.696 62.300 -0.019 0.000 1.054 214 V CB 2.290 34.100 31.823 -0.021 0.000 1.085 214 V HN 0.302 nan 8.190 nan 0.000 0.446 215 V N -0.148 119.749 119.914 -0.029 0.000 2.635 215 V HA 0.380 4.500 4.120 0.001 0.000 0.260 215 V C -1.002 175.062 176.094 -0.049 0.000 1.812 215 V CA -0.619 61.665 62.300 -0.026 0.000 0.828 215 V CB 1.347 33.162 31.823 -0.012 0.000 1.364 215 V HN 1.081 nan 8.190 nan 0.000 0.434 216 T N 3.436 117.960 114.554 -0.050 0.000 3.295 216 T HA 0.507 4.857 4.350 0.001 0.000 0.331 216 T C -0.942 173.737 174.700 -0.036 0.000 1.142 216 T CA -0.524 61.526 62.100 -0.082 0.000 1.078 216 T CB 1.996 70.788 68.868 -0.126 0.000 1.150 216 T HN 0.868 nan 8.240 nan 0.000 0.465 217 Q N 2.070 121.863 119.800 -0.010 0.000 2.241 217 Q HA 0.766 5.106 4.340 0.001 0.000 0.262 217 Q C -1.046 174.973 176.000 0.032 0.000 1.014 217 Q CA -0.939 54.872 55.803 0.014 0.000 0.885 217 Q CB 1.192 29.946 28.738 0.028 0.000 1.311 217 Q HN 0.617 nan 8.270 nan 0.000 0.461 218 R N 1.825 122.344 120.500 0.033 0.000 2.604 218 R HA 0.473 4.813 4.340 0.001 0.000 0.261 218 R C -1.243 175.077 176.300 0.034 0.000 1.080 218 R CA -0.575 55.551 56.100 0.043 0.000 0.917 218 R CB 0.961 31.283 30.300 0.037 0.000 1.252 218 R HN 0.700 nan 8.270 nan 0.000 0.456 219 I N -1.945 118.648 120.570 0.038 0.000 3.467 219 I HA 0.659 4.829 4.170 0.001 0.000 0.314 219 I C -1.150 174.985 176.117 0.029 0.000 1.177 219 I CA -1.104 60.214 61.300 0.030 0.000 0.943 219 I CB 1.815 39.833 38.000 0.030 0.000 1.338 219 I HN 0.619 nan 8.210 nan 0.000 0.482 220 R N 1.770 122.284 120.500 0.023 0.000 2.605 220 R HA 0.602 4.943 4.340 0.001 0.000 0.291 220 R C -2.134 174.176 176.300 0.016 0.000 1.226 220 R CA -0.520 55.592 56.100 0.020 0.000 0.981 220 R CB 0.903 31.214 30.300 0.019 0.000 1.215 220 R HN 0.770 nan 8.270 nan 0.000 0.428 221 M N 1.669 121.277 119.600 0.013 0.000 2.371 221 M HA 0.424 4.904 4.480 0.001 0.000 0.301 221 M C -0.350 175.940 176.300 -0.017 0.000 1.173 221 M CA 0.080 55.379 55.300 -0.002 0.000 1.020 221 M CB 1.034 33.639 32.600 0.008 0.000 1.490 221 M HN 0.474 nan 8.290 nan 0.000 0.485 222 E N 1.181 121.347 120.200 -0.056 0.000 2.294 222 E HA 0.446 4.797 4.350 0.001 0.000 0.272 222 E C -1.672 174.769 176.600 -0.264 0.000 0.896 222 E CA -0.437 55.908 56.400 -0.092 0.000 0.802 222 E CB 1.569 31.277 29.700 0.014 0.000 1.267 222 E HN 0.495 nan 8.360 nan 0.000 0.406 223 M N 1.614 121.074 119.600 -0.232 0.000 2.367 223 M HA 0.252 4.732 4.480 0.001 0.000 0.339 223 M C 0.093 176.166 176.300 -0.378 0.000 1.177 223 M CA -0.683 54.461 55.300 -0.260 0.000 1.068 223 M CB 0.806 33.356 32.600 -0.083 0.000 1.602 223 M HN 0.384 nan 8.290 nan 0.000 0.457 224 H N 3.730 122.511 119.070 -0.482 0.000 3.086 224 H HA 0.138 4.694 4.556 0.001 0.000 0.265 224 H C -0.469 174.858 175.328 -0.003 0.000 1.092 224 H CA 0.307 56.175 56.048 -0.301 0.000 1.487 224 H CB 0.372 29.992 29.762 -0.237 0.000 1.514 224 H HN 0.551 nan 8.280 nan 0.000 0.497 225 K N 3.217 123.582 120.400 -0.059 0.000 2.559 225 K HA 0.013 4.333 4.320 0.001 0.000 0.279 225 K C -0.376 176.305 176.600 0.135 0.000 0.967 225 K CA 0.214 56.518 56.287 0.028 0.000 1.000 225 K CB 0.749 33.241 32.500 -0.013 0.000 0.890 225 K HN 0.281 nan 8.250 nan 0.000 0.501 226 V N 2.492 122.494 119.914 0.148 0.000 2.628 226 V HA 0.002 4.123 4.120 0.001 0.000 0.306 226 V C -0.009 176.117 176.094 0.054 0.000 1.045 226 V CA -0.631 61.775 62.300 0.177 0.000 0.905 226 V CB 1.698 33.691 31.823 0.284 0.000 0.997 226 V HN 0.866 nan 8.190 nan 0.000 0.436 227 D N 2.634 123.059 120.400 0.043 0.000 2.826 227 D HA 0.381 5.021 4.640 0.001 0.000 0.247 227 D C 0.020 176.249 176.300 -0.118 0.000 1.238 227 D CA 0.397 54.382 54.000 -0.025 0.000 0.894 227 D CB 0.124 40.927 40.800 0.004 0.000 1.100 227 D HN 0.647 nan 8.370 nan 0.000 0.453 228 A N -0.825 121.841 122.820 -0.257 0.000 2.609 228 A HA 0.581 4.902 4.320 0.001 0.000 0.291 228 A C -1.302 175.858 177.584 -0.707 0.000 1.096 228 A CA -0.908 50.832 52.037 -0.494 0.000 0.684 228 A CB 1.766 20.392 19.000 -0.623 0.000 1.282 228 A HN 0.098 nan 8.150 nan 0.000 0.412 229 V N 1.714 121.278 119.914 -0.584 0.000 2.334 229 V HA 0.446 4.566 4.120 0.001 0.000 0.267 229 V C -1.112 174.738 176.094 -0.406 0.000 1.040 229 V CA 0.194 62.246 62.300 -0.414 0.000 0.866 229 V CB -0.389 31.308 31.823 -0.209 0.000 1.019 229 V HN 0.584 nan 8.190 nan 0.000 0.468 230 F N 4.168 124.100 119.950 -0.031 0.000 2.450 230 F HA 0.626 5.154 4.527 0.001 0.000 0.332 230 F C 0.102 175.863 175.800 -0.065 0.000 1.093 230 F CA -1.121 56.864 58.000 -0.025 0.000 1.003 230 F CB 2.022 41.021 39.000 -0.001 0.000 1.151 230 F HN 0.110 nan 8.300 nan 0.000 0.474 231 V N 1.916 121.909 119.914 0.131 0.000 2.417 231 V HA 0.644 4.764 4.120 0.001 0.000 0.291 231 V C 0.487 176.599 176.094 0.030 0.000 1.024 231 V CA 0.102 62.360 62.300 -0.070 0.000 0.861 231 V CB 0.846 32.424 31.823 -0.409 0.000 0.985 231 V HN 1.060 nan 8.190 nan 0.000 0.436 232 G N 3.838 112.639 108.800 0.002 0.000 2.259 232 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 232 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 232 G C 1.093 176.035 174.900 0.070 0.000 1.001 232 G CA 0.855 45.986 45.100 0.051 0.000 0.627 232 G HN 0.962 nan 8.290 nan 0.000 0.501 233 T N -0.700 113.901 114.554 0.078 0.000 2.680 233 T HA -0.043 4.307 4.350 0.001 0.000 0.268 233 T C 2.487 177.261 174.700 0.123 0.000 1.033 233 T CA 2.260 64.413 62.100 0.089 0.000 1.152 233 T CB -0.923 68.011 68.868 0.110 0.000 0.859 233 T HN 1.414 nan 8.240 nan 0.000 0.452 234 G N 1.160 110.018 108.800 0.097 0.000 2.484 234 G HA2 -0.083 3.877 3.960 0.001 0.000 0.218 234 G HA3 -0.083 3.877 3.960 0.001 0.000 0.218 234 G C 1.282 176.281 174.900 0.165 0.000 1.130 234 G CA 0.707 45.884 45.100 0.129 0.000 0.784 234 G HN 0.479 nan 8.290 nan 0.000 0.543 235 D N 0.215 120.683 120.400 0.114 0.000 2.162 235 D HA -0.050 4.590 4.640 0.001 0.000 0.203 235 D C 2.334 178.688 176.300 0.090 0.000 0.967 235 D CA 0.256 54.316 54.000 0.099 0.000 0.840 235 D CB -0.145 40.707 40.800 0.086 0.000 0.972 235 D HN 0.224 nan 8.370 nan 0.000 0.482 236 L N 0.241 121.525 121.223 0.101 0.000 2.141 236 L HA -0.043 4.297 4.340 0.001 0.000 0.209 236 L C 1.927 178.834 176.870 0.062 0.000 1.094 236 L CA 1.206 56.089 54.840 0.071 0.000 0.763 236 L CB -0.922 41.180 42.059 0.072 0.000 0.908 236 L HN -0.106 nan 8.230 nan 0.000 0.437 237 F N 0.527 120.485 119.950 0.012 0.000 2.051 237 F HA -0.141 4.386 4.527 0.001 0.000 0.296 237 F C 2.371 178.172 175.800 0.002 0.000 1.122 237 F CA 1.858 59.868 58.000 0.016 0.000 1.201 237 F CB -0.649 38.362 39.000 0.018 0.000 0.978 237 F HN 0.126 nan 8.300 nan 0.000 0.472 238 A N 0.169 123.006 122.820 0.029 0.000 1.972 238 A HA -0.031 4.289 4.320 0.001 0.000 0.219 238 A C 2.344 179.832 177.584 -0.161 0.000 1.169 238 A CA 1.642 53.650 52.037 -0.049 0.000 0.635 238 A CB -1.504 17.534 19.000 0.064 0.000 0.810 238 A HN 0.526 nan 8.150 nan 0.000 0.446 239 A N -0.211 122.523 122.820 -0.143 0.000 1.835 239 A HA -0.141 4.180 4.320 0.001 0.000 0.215 239 A C 2.232 179.621 177.584 -0.327 0.000 1.199 239 A CA 1.918 53.832 52.037 -0.205 0.000 0.615 239 A CB -0.612 18.307 19.000 -0.135 0.000 0.838 239 A HN 0.495 nan 8.150 nan 0.000 0.444 240 M N -1.180 118.245 119.600 -0.291 0.000 2.213 240 M HA -0.105 4.376 4.480 0.001 0.000 0.263 240 M C 2.082 178.204 176.300 -0.297 0.000 1.062 240 M CA 1.169 56.284 55.300 -0.309 0.000 1.105 240 M CB -0.367 32.162 32.600 -0.120 0.000 1.385 240 M HN 0.429 nan 8.290 nan 0.000 0.417 241 L N 0.242 121.250 121.223 -0.358 0.000 2.131 241 L HA -0.148 4.193 4.340 0.001 0.000 0.210 241 L C 2.063 178.796 176.870 -0.229 0.000 1.092 241 L CA 1.558 56.228 54.840 -0.283 0.000 0.759 241 L CB -0.440 41.398 42.059 -0.367 0.000 0.903 241 L HN 0.257 nan 8.230 nan 0.000 0.435 242 L N -1.320 119.699 121.223 -0.340 0.000 2.027 242 L HA -0.133 4.207 4.340 0.001 0.000 0.206 242 L C 2.513 179.043 176.870 -0.567 0.000 1.074 242 L CA 1.403 55.969 54.840 -0.457 0.000 0.745 242 L CB -0.498 41.226 42.059 -0.559 0.000 0.898 242 L HN 0.332 nan 8.230 nan 0.000 0.433 243 A N -0.004 122.373 122.820 -0.738 0.000 1.848 243 A HA -0.306 4.015 4.320 0.001 0.000 0.217 243 A C 1.881 179.199 177.584 -0.443 0.000 1.220 243 A CA 2.281 53.812 52.037 -0.844 0.000 0.645 243 A CB -1.593 16.768 19.000 -1.066 0.000 0.842 243 A HN 0.614 nan 8.150 nan 0.000 0.451 244 W N 0.311 121.520 121.300 -0.153 0.000 2.333 244 W HA -0.173 4.487 4.660 0.001 0.000 0.316 244 W C 2.733 179.138 176.519 -0.190 0.000 1.215 244 W CA 1.805 59.048 57.345 -0.171 0.000 1.278 244 W CB -0.977 28.411 29.460 -0.121 0.000 1.154 244 W HN 0.511 nan 8.180 nan 0.000 0.486 245 T N -2.885 111.730 114.554 0.101 0.000 3.139 245 T HA -0.251 4.099 4.350 0.001 0.000 0.267 245 T C 1.210 175.956 174.700 0.076 0.000 1.164 245 T CA 1.616 63.769 62.100 0.088 0.000 1.075 245 T CB -0.639 68.274 68.868 0.076 0.000 0.904 245 T HN 0.285 nan 8.240 nan 0.000 0.540 246 H N 1.820 120.877 119.070 -0.021 0.000 2.317 246 H HA 0.163 4.719 4.556 0.001 0.000 0.304 246 H C 2.056 177.412 175.328 0.046 0.000 1.067 246 H CA 1.229 57.315 56.048 0.064 0.000 1.352 246 H CB 0.040 29.878 29.762 0.126 0.000 1.398 246 H HN 0.068 nan 8.280 nan 0.000 0.510 247 K N 0.234 120.493 120.400 -0.234 0.000 2.211 247 K HA -0.063 4.257 4.320 0.001 0.000 0.203 247 K C 0.007 176.568 176.600 -0.066 0.000 1.050 247 K CA 0.833 56.967 56.287 -0.255 0.000 0.945 247 K CB -0.070 32.286 32.500 -0.240 0.000 0.732 247 K HN 0.589 nan 8.250 nan 0.000 0.451 248 H N 0.270 119.381 119.070 0.068 0.000 2.317 248 H HA 0.220 4.776 4.556 0.001 0.000 0.231 248 H C -1.892 173.467 175.328 0.052 0.000 1.442 248 H CA -2.782 53.299 56.048 0.056 0.000 1.336 248 H CB 0.325 30.133 29.762 0.076 0.000 1.533 248 H HN -0.072 nan 8.280 nan 0.000 0.522 249 P HA -0.229 nan 4.420 nan 0.000 0.210 249 P C 0.354 177.720 177.300 0.110 0.000 1.151 249 P CA 1.291 64.449 63.100 0.096 0.000 0.949 249 P CB 0.325 32.065 31.700 0.066 0.000 0.786 250 N N 1.078 119.834 118.700 0.093 0.000 3.259 250 N HA 0.075 4.815 4.740 0.001 0.000 0.308 250 N C -0.473 175.082 175.510 0.076 0.000 1.334 250 N CA 0.203 53.300 53.050 0.078 0.000 1.202 250 N CB -1.179 37.342 38.487 0.056 0.000 1.485 250 N HN 0.193 nan 8.380 nan 0.000 0.549 251 N N -0.013 118.747 118.700 0.100 0.000 2.622 251 N HA 0.104 4.845 4.740 0.001 0.000 0.293 251 N C 0.770 176.336 175.510 0.094 0.000 1.788 251 N CA -0.301 52.798 53.050 0.081 0.000 0.860 251 N CB 0.466 39.000 38.487 0.079 0.000 1.388 251 N HN 0.018 nan 8.380 nan 0.000 0.496 252 L N 1.002 122.278 121.223 0.090 0.000 2.151 252 L HA -0.352 3.988 4.340 0.001 0.000 0.219 252 L C 2.125 179.044 176.870 0.081 0.000 1.083 252 L CA 2.019 56.914 54.840 0.093 0.000 0.782 252 L CB -0.141 41.971 42.059 0.088 0.000 0.891 252 L HN 0.393 nan 8.230 nan 0.000 0.439 253 K N -2.029 118.405 120.400 0.058 0.000 1.984 253 K HA -0.105 4.215 4.320 0.001 0.000 0.209 253 K C 1.771 178.387 176.600 0.028 0.000 1.046 253 K CA 1.775 58.084 56.287 0.036 0.000 0.934 253 K CB -1.129 31.381 32.500 0.016 0.000 0.717 253 K HN 0.213 nan 8.250 nan 0.000 0.438 254 V N 2.113 122.037 119.914 0.017 0.000 2.370 254 V HA -0.331 3.790 4.120 0.001 0.000 0.252 254 V C 2.661 178.797 176.094 0.071 0.000 1.068 254 V CA 2.046 64.340 62.300 -0.011 0.000 1.061 254 V CB -1.205 30.546 31.823 -0.120 0.000 0.656 254 V HN 0.543 nan 8.190 nan 0.000 0.455 255 A N -0.136 122.776 122.820 0.155 0.000 1.822 255 A HA -0.217 4.103 4.320 0.001 0.000 0.214 255 A C 2.406 180.014 177.584 0.040 0.000 1.245 255 A CA 1.905 54.034 52.037 0.153 0.000 0.608 255 A CB -1.443 17.662 19.000 0.175 0.000 0.896 255 A HN 0.546 nan 8.150 nan 0.000 0.457 256 C N -0.241 119.101 119.300 0.070 0.000 2.383 256 C HA -0.260 4.200 4.460 0.001 0.000 0.271 256 C C 2.543 177.555 174.990 0.037 0.000 1.138 256 C CA 1.537 60.608 59.018 0.089 0.000 1.836 256 C CB -1.932 25.889 27.740 0.135 0.000 2.155 256 C HN 0.716 nan 8.230 nan 0.000 0.460 257 E N 0.566 120.764 120.200 -0.004 0.000 2.086 257 E HA -0.291 4.060 4.350 0.001 0.000 0.205 257 E C 2.123 178.660 176.600 -0.106 0.000 1.027 257 E CA 1.830 58.202 56.400 -0.047 0.000 0.830 257 E CB -0.227 29.435 29.700 -0.063 0.000 0.751 257 E HN 0.700 nan 8.360 nan 0.000 0.456 258 K N -0.145 120.115 120.400 -0.234 0.000 2.137 258 K HA 0.004 4.325 4.320 0.001 0.000 0.202 258 K C 2.290 178.725 176.600 -0.275 0.000 1.052 258 K CA 1.206 57.246 56.287 -0.411 0.000 0.961 258 K CB 0.001 31.899 32.500 -1.003 0.000 0.741 258 K HN 0.013 nan 8.250 nan 0.000 0.452 259 T N 1.145 115.602 114.554 -0.161 0.000 2.622 259 T HA -0.143 4.207 4.350 0.001 0.000 0.266 259 T C 2.023 176.771 174.700 0.080 0.000 1.047 259 T CA 1.581 63.702 62.100 0.035 0.000 1.159 259 T CB -0.357 68.471 68.868 -0.067 0.000 0.863 259 T HN -0.081 nan 8.240 nan 0.000 0.422 260 V N 1.606 121.597 119.914 0.128 0.000 2.392 260 V HA -0.201 3.920 4.120 0.001 0.000 0.249 260 V C 2.721 178.882 176.094 0.112 0.000 1.059 260 V CA 1.764 64.174 62.300 0.184 0.000 1.051 260 V CB -0.997 30.912 31.823 0.144 0.000 0.658 260 V HN 0.434 nan 8.190 nan 0.000 0.455 261 S N 0.425 116.162 115.700 0.062 0.000 2.369 261 S HA -0.299 4.172 4.470 0.001 0.000 0.225 261 S C 2.270 176.995 174.600 0.208 0.000 1.043 261 S CA 1.836 60.081 58.200 0.075 0.000 1.074 261 S CB -0.703 62.528 63.200 0.052 0.000 0.962 261 S HN 0.695 nan 8.310 nan 0.000 0.433 262 A N 0.747 123.721 122.820 0.257 0.000 1.948 262 A HA -0.142 4.178 4.320 0.001 0.000 0.220 262 A C 2.147 179.873 177.584 0.237 0.000 1.177 262 A CA 1.872 54.109 52.037 0.334 0.000 0.636 262 A CB -0.611 18.502 19.000 0.188 0.000 0.815 262 A HN 0.508 nan 8.150 nan 0.000 0.449 263 M N -1.725 117.971 119.600 0.160 0.000 2.175 263 M HA -0.151 4.329 4.480 0.001 0.000 0.264 263 M C 2.155 178.485 176.300 0.050 0.000 1.063 263 M CA 1.789 57.151 55.300 0.103 0.000 1.119 263 M CB -0.352 32.334 32.600 0.144 0.000 1.377 263 M HN 0.719 nan 8.290 nan 0.000 0.415 264 H N -0.750 118.301 119.070 -0.032 0.000 2.352 264 H HA -0.203 4.354 4.556 0.001 0.000 0.299 264 H C 1.758 177.016 175.328 -0.118 0.000 1.097 264 H CA 2.021 58.005 56.048 -0.107 0.000 1.311 264 H CB -0.082 29.558 29.762 -0.205 0.000 1.377 264 H HN 0.492 nan 8.280 nan 0.000 0.504 265 H N 0.104 119.064 119.070 -0.184 0.000 2.253 265 H HA -0.127 4.429 4.556 0.001 0.000 0.296 265 H C 2.763 177.971 175.328 -0.200 0.000 1.067 265 H CA 1.570 57.498 56.048 -0.201 0.000 1.245 265 H CB -0.513 29.206 29.762 -0.071 0.000 1.364 265 H HN 0.199 nan 8.280 nan 0.000 0.494 266 V N 1.916 121.843 119.914 0.021 0.000 2.278 266 V HA -0.288 3.833 4.120 0.001 0.000 0.251 266 V C 2.962 178.954 176.094 -0.170 0.000 1.062 266 V CA 1.838 64.096 62.300 -0.071 0.000 1.038 266 V CB -0.848 30.936 31.823 -0.065 0.000 0.646 266 V HN 0.260 nan 8.190 nan 0.000 0.447 267 L N -0.859 120.234 121.223 -0.216 0.000 1.994 267 L HA -0.250 4.091 4.340 0.001 0.000 0.208 267 L C 2.601 179.350 176.870 -0.201 0.000 1.071 267 L CA 2.171 56.819 54.840 -0.321 0.000 0.745 267 L CB -0.834 41.091 42.059 -0.223 0.000 0.892 267 L HN 0.327 nan 8.230 nan 0.000 0.431 268 Q N 0.162 119.830 119.800 -0.220 0.000 2.124 268 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 268 Q C 2.377 178.323 176.000 -0.090 0.000 0.977 268 Q CA 1.352 57.065 55.803 -0.150 0.000 0.850 268 Q CB -0.004 28.564 28.738 -0.282 0.000 0.901 268 Q HN 0.235 nan 8.270 nan 0.000 0.429 269 R N -0.795 119.643 120.500 -0.103 0.000 2.096 269 R HA -0.124 4.216 4.340 0.001 0.000 0.235 269 R C 1.779 178.052 176.300 -0.044 0.000 1.127 269 R CA 1.823 57.890 56.100 -0.055 0.000 0.968 269 R CB -0.192 30.080 30.300 -0.045 0.000 0.861 269 R HN 0.291 nan 8.270 nan 0.000 0.440 270 T N 1.577 116.081 114.554 -0.084 0.000 2.614 270 T HA -0.163 4.188 4.350 0.001 0.000 0.263 270 T C 1.876 176.591 174.700 0.025 0.000 1.055 270 T CA 1.426 63.484 62.100 -0.070 0.000 1.162 270 T CB -0.265 68.473 68.868 -0.217 0.000 0.863 270 T HN 0.175 nan 8.240 nan 0.000 0.414 271 I N 0.898 121.512 120.570 0.074 0.000 2.118 271 I HA -0.257 3.913 4.170 0.001 0.000 0.241 271 I C 2.602 178.770 176.117 0.085 0.000 1.070 271 I CA 1.583 62.980 61.300 0.162 0.000 1.327 271 I CB -0.240 37.889 38.000 0.216 0.000 1.034 271 I HN 0.233 nan 8.210 nan 0.000 0.405 272 K N 0.123 120.550 120.400 0.045 0.000 1.975 272 K HA -0.292 4.029 4.320 0.001 0.000 0.225 272 K C 2.145 178.765 176.600 0.033 0.000 1.050 272 K CA 2.048 58.353 56.287 0.031 0.000 0.992 272 K CB -1.232 31.275 32.500 0.011 0.000 0.738 272 K HN 0.415 nan 8.250 nan 0.000 0.446 273 C N 0.818 120.132 119.300 0.024 0.000 2.363 273 C HA -0.271 4.190 4.460 0.001 0.000 0.274 273 C C 2.922 177.935 174.990 0.039 0.000 1.183 273 C CA 1.374 60.408 59.018 0.027 0.000 1.771 273 C CB -1.209 26.543 27.740 0.020 0.000 2.059 273 C HN 0.637 nan 8.230 nan 0.000 0.455 274 A N -0.511 122.341 122.820 0.053 0.000 1.896 274 A HA -0.356 3.964 4.320 0.001 0.000 0.220 274 A C 2.124 179.740 177.584 0.052 0.000 1.206 274 A CA 2.646 54.723 52.037 0.067 0.000 0.647 274 A CB -0.775 18.290 19.000 0.108 0.000 0.828 274 A HN 0.766 nan 8.150 nan 0.000 0.455 275 K N -0.917 119.513 120.400 0.050 0.000 1.984 275 K HA -0.013 4.307 4.320 0.001 0.000 0.209 275 K C 2.244 178.862 176.600 0.031 0.000 1.046 275 K CA 1.259 57.569 56.287 0.038 0.000 0.934 275 K CB -0.440 32.083 32.500 0.037 0.000 0.717 275 K HN 0.385 nan 8.250 nan 0.000 0.438 276 A N 1.337 124.175 122.820 0.030 0.000 1.985 276 A HA -0.337 3.983 4.320 0.001 0.000 0.223 276 A C 2.017 179.615 177.584 0.025 0.000 1.189 276 A CA 2.505 54.557 52.037 0.025 0.000 0.658 276 A CB -0.626 18.388 19.000 0.024 0.000 0.820 276 A HN 0.349 nan 8.150 nan 0.000 0.464 277 K N 0.007 120.424 120.400 0.029 0.000 2.044 277 K HA 0.103 4.423 4.320 0.001 0.000 0.204 277 K C 0.683 177.298 176.600 0.026 0.000 1.049 277 K CA 1.025 57.329 56.287 0.029 0.000 0.945 277 K CB -0.258 32.262 32.500 0.034 0.000 0.724 277 K HN 0.317 nan 8.250 nan 0.000 0.440 278 S N 0.741 116.456 115.700 0.026 0.000 2.548 278 S HA 0.430 4.900 4.470 0.001 0.000 0.277 278 S C 0.289 174.900 174.600 0.018 0.000 1.315 278 S CA -0.449 57.764 58.200 0.021 0.000 1.050 278 S CB 1.036 64.248 63.200 0.019 0.000 0.918 278 S HN 0.508 nan 8.310 nan 0.000 0.497 279 G N 1.308 110.118 108.800 0.015 0.000 2.750 279 G HA2 0.066 4.026 3.960 0.001 0.000 0.250 279 G HA3 0.066 4.026 3.960 0.001 0.000 0.250 279 G C 0.311 175.218 174.900 0.012 0.000 1.230 279 G CA -0.206 44.902 45.100 0.013 0.000 0.883 279 G HN 0.668 nan 8.290 nan 0.000 0.573 280 E N -0.674 119.533 120.200 0.011 0.000 2.320 280 E HA 0.291 4.642 4.350 0.001 0.000 0.189 280 E C 0.953 177.558 176.600 0.008 0.000 1.100 280 E CA 0.334 56.740 56.400 0.011 0.000 1.009 280 E CB -0.431 29.275 29.700 0.011 0.000 1.145 280 E HN 0.544 nan 8.360 nan 0.000 0.454 281 G N -0.395 108.409 108.800 0.006 0.000 4.973 281 G HA2 0.400 4.361 3.960 0.001 0.000 0.211 281 G HA3 0.400 4.361 3.960 0.001 0.000 0.211 281 G C -1.404 173.497 174.900 0.002 0.000 0.784 281 G CA 0.057 45.159 45.100 0.004 0.000 0.657 281 G HN 0.148 nan 8.290 nan 0.000 0.480 282 V N -0.353 119.562 119.914 0.002 0.000 2.971 282 V HA 0.418 4.539 4.120 0.001 0.000 0.281 282 V C -1.264 174.829 176.094 -0.002 0.000 1.470 282 V CA -1.116 61.184 62.300 0.000 0.000 0.966 282 V CB 1.970 33.795 31.823 0.003 0.000 1.156 282 V HN 0.270 nan 8.190 nan 0.000 0.441 283 K N 5.763 126.158 120.400 -0.008 0.000 2.368 283 K HA 0.366 4.687 4.320 0.001 0.000 0.282 283 K C -2.448 174.145 176.600 -0.011 0.000 1.035 283 K CA -1.203 55.075 56.287 -0.015 0.000 0.973 283 K CB 0.862 33.346 32.500 -0.027 0.000 0.957 283 K HN 0.470 nan 8.250 nan 0.000 0.474 284 P HA -0.071 nan 4.420 nan 0.000 0.266 284 P C -0.363 176.929 177.300 -0.014 0.000 1.195 284 P CA 0.069 63.172 63.100 0.003 0.000 0.768 284 P CB 0.675 32.389 31.700 0.023 0.000 0.838 285 S N 3.402 119.092 115.700 -0.017 0.000 2.655 285 S HA 0.300 4.770 4.470 0.001 0.000 0.265 285 S C -1.715 172.828 174.600 -0.096 0.000 1.240 285 S CA -1.010 57.160 58.200 -0.051 0.000 0.986 285 S CB 0.122 63.298 63.200 -0.040 0.000 0.985 285 S HN 0.224 nan 8.310 nan 0.000 0.562 286 P HA -0.026 nan 4.420 nan 0.000 0.218 286 P C 1.469 178.532 177.300 -0.394 0.000 1.148 286 P CA 1.716 64.623 63.100 -0.322 0.000 0.822 286 P CB -0.258 31.098 31.700 -0.573 0.000 0.784 287 A N -0.130 122.473 122.820 -0.362 0.000 1.877 287 A HA -0.257 4.063 4.320 0.001 0.000 0.216 287 A C 2.113 179.733 177.584 0.060 0.000 1.186 287 A CA 1.717 53.730 52.037 -0.040 0.000 0.620 287 A CB -1.268 17.800 19.000 0.113 0.000 0.822 287 A HN 0.228 nan 8.150 nan 0.000 0.443 288 Q N -0.564 119.258 119.800 0.037 0.000 2.389 288 Q HA 0.228 4.569 4.340 0.001 0.000 0.204 288 Q C 1.612 177.667 176.000 0.092 0.000 0.944 288 Q CA 0.449 56.291 55.803 0.066 0.000 0.908 288 Q CB -0.094 28.674 28.738 0.051 0.000 1.002 288 Q HN 0.615 nan 8.270 nan 0.000 0.493 289 L N 0.909 122.194 121.223 0.103 0.000 2.552 289 L HA -0.007 4.334 4.340 0.001 0.000 0.227 289 L C 0.333 177.327 176.870 0.207 0.000 1.146 289 L CA 0.018 54.978 54.840 0.200 0.000 0.858 289 L CB 0.022 42.210 42.059 0.215 0.000 0.969 289 L HN 0.166 nan 8.230 nan 0.000 0.451 290 E N 1.959 122.263 120.200 0.173 0.000 2.493 290 E HA -0.001 4.350 4.350 0.001 0.000 0.255 290 E C 0.041 176.714 176.600 0.122 0.000 0.999 290 E CA 0.151 56.677 56.400 0.209 0.000 0.934 290 E CB 0.483 30.338 29.700 0.260 0.000 0.940 290 E HN 0.259 nan 8.360 nan 0.000 0.473 291 L N 4.068 125.326 121.223 0.058 0.000 2.737 291 L HA -0.152 4.188 4.340 0.001 0.000 0.279 291 L C 1.209 177.947 176.870 -0.221 0.000 1.200 291 L CA 0.419 55.185 54.840 -0.122 0.000 0.952 291 L CB -0.129 41.843 42.059 -0.145 0.000 1.240 291 L HN 0.117 nan 8.230 nan 0.000 0.486 292 R N 3.938 124.339 120.500 -0.165 0.000 3.206 292 R HA -0.013 4.327 4.340 0.001 0.000 0.209 292 R C 0.755 176.937 176.300 -0.197 0.000 1.632 292 R CA -0.063 55.950 56.100 -0.145 0.000 1.234 292 R CB -0.121 30.134 30.300 -0.074 0.000 1.270 292 R HN 0.654 nan 8.270 nan 0.000 0.665 293 M N 1.389 120.748 119.600 -0.401 0.000 2.081 293 M HA -0.139 4.342 4.480 0.001 0.000 0.261 293 M C 1.756 178.078 176.300 0.038 0.000 1.075 293 M CA 1.674 56.790 55.300 -0.306 0.000 1.133 293 M CB -0.247 31.877 32.600 -0.793 0.000 1.330 293 M HN 0.187 nan 8.290 nan 0.000 0.414 294 V N 0.510 120.407 119.914 -0.028 0.000 2.231 294 V HA -0.360 3.760 4.120 0.001 0.000 0.250 294 V C 2.255 178.449 176.094 0.168 0.000 1.058 294 V CA 2.248 64.628 62.300 0.133 0.000 1.022 294 V CB -1.302 30.508 31.823 -0.022 0.000 0.640 294 V HN 0.516 nan 8.190 nan 0.000 0.445 295 Q N 0.521 120.353 119.800 0.052 0.000 2.368 295 Q HA -0.094 4.247 4.340 0.001 0.000 0.210 295 Q C 1.924 177.936 176.000 0.021 0.000 0.982 295 Q CA 1.405 57.228 55.803 0.033 0.000 0.884 295 Q CB -0.514 28.227 28.738 0.004 0.000 0.933 295 Q HN 0.657 nan 8.270 nan 0.000 0.460 296 S N 0.075 115.785 115.700 0.018 0.000 2.679 296 S HA 0.123 4.593 4.470 0.001 0.000 0.233 296 S C 1.096 175.675 174.600 -0.035 0.000 0.951 296 S CA -0.383 57.804 58.200 -0.021 0.000 0.973 296 S CB 0.178 63.355 63.200 -0.038 0.000 0.778 296 S HN 0.233 nan 8.310 nan 0.000 0.477 297 K N 2.132 122.544 120.400 0.021 0.000 2.052 297 K HA -0.220 4.100 4.320 0.001 0.000 0.215 297 K C 1.769 178.315 176.600 -0.090 0.000 1.053 297 K CA 1.555 57.828 56.287 -0.023 0.000 0.934 297 K CB -0.086 32.466 32.500 0.087 0.000 0.717 297 K HN 0.133 nan 8.250 nan 0.000 0.450 298 K N 0.666 121.034 120.400 -0.053 0.000 2.031 298 K HA -0.087 4.234 4.320 0.001 0.000 0.205 298 K C 1.756 178.297 176.600 -0.098 0.000 1.049 298 K CA 1.615 57.864 56.287 -0.064 0.000 0.939 298 K CB -0.205 32.267 32.500 -0.045 0.000 0.717 298 K HN 0.169 nan 8.250 nan 0.000 0.438 299 D N 0.698 121.015 120.400 -0.138 0.000 2.127 299 D HA -0.221 4.419 4.640 0.001 0.000 0.190 299 D C 1.921 178.128 176.300 -0.155 0.000 1.000 299 D CA 1.447 55.297 54.000 -0.251 0.000 0.839 299 D CB -0.423 40.206 40.800 -0.285 0.000 0.955 299 D HN 0.152 nan 8.370 nan 0.000 0.446 300 I N 1.360 121.873 120.570 -0.095 0.000 2.143 300 I HA -0.342 3.829 4.170 0.001 0.000 0.245 300 I C 2.394 178.535 176.117 0.039 0.000 1.068 300 I CA 1.720 62.998 61.300 -0.037 0.000 1.326 300 I CB -0.453 37.470 38.000 -0.129 0.000 1.028 300 I HN 0.183 nan 8.210 nan 0.000 0.412 301 E N -0.545 119.646 120.200 -0.015 0.000 2.051 301 E HA -0.058 4.292 4.350 0.001 0.000 0.189 301 E C 1.107 177.797 176.600 0.150 0.000 0.979 301 E CA 0.745 57.174 56.400 0.048 0.000 0.803 301 E CB -0.147 29.538 29.700 -0.024 0.000 0.761 301 E HN 0.131 nan 8.360 nan 0.000 0.451 302 S N 2.008 117.738 115.700 0.050 0.000 2.426 302 S HA 0.291 4.761 4.470 0.001 0.000 0.236 302 S C -2.536 172.036 174.600 -0.048 0.000 1.368 302 S CA -1.581 56.637 58.200 0.031 0.000 1.154 302 S CB 0.646 63.848 63.200 0.005 0.000 1.037 302 S HN -0.070 nan 8.310 nan 0.000 0.481 303 P HA 0.233 nan 4.420 nan 0.000 0.275 303 P C 0.186 177.472 177.300 -0.023 0.000 1.227 303 P CA -0.303 62.756 63.100 -0.068 0.000 0.781 303 P CB 0.553 32.203 31.700 -0.083 0.000 0.906 304 E N 2.078 122.338 120.200 0.099 0.000 2.368 304 E HA 0.087 4.437 4.350 0.001 0.000 0.188 304 E C 0.248 176.893 176.600 0.075 0.000 1.061 304 E CA -0.273 56.197 56.400 0.117 0.000 0.933 304 E CB -0.412 29.432 29.700 0.240 0.000 1.091 304 E HN 0.478 nan 8.360 nan 0.000 0.458 305 I N 1.725 122.308 120.570 0.023 0.000 2.758 305 I HA -0.267 3.903 4.170 0.001 0.000 0.126 305 I C 1.148 177.253 176.117 -0.019 0.000 0.885 305 I CA 0.278 61.561 61.300 -0.027 0.000 2.785 305 I CB -1.012 36.950 38.000 -0.064 0.000 0.581 305 I HN 0.010 nan 8.210 nan 0.000 0.352 306 V N 2.145 122.049 119.914 -0.015 0.000 3.331 306 V HA 0.428 4.549 4.120 0.001 0.000 0.332 306 V C 0.437 176.472 176.094 -0.098 0.000 1.341 306 V CA -0.012 62.255 62.300 -0.055 0.000 1.218 306 V CB 0.436 32.210 31.823 -0.081 0.000 1.152 306 V HN 0.280 nan 8.190 nan 0.000 0.445 307 V N 0.658 120.526 119.914 -0.076 0.000 3.114 307 V HA 0.676 4.797 4.120 0.001 0.000 0.308 307 V C -1.136 174.924 176.094 -0.056 0.000 1.168 307 V CA -0.495 61.755 62.300 -0.084 0.000 1.015 307 V CB 2.572 34.345 31.823 -0.083 0.000 1.050 307 V HN 0.603 nan 8.190 nan 0.000 0.433 308 Q N 1.069 120.841 119.800 -0.047 0.000 2.522 308 Q HA 0.819 5.160 4.340 0.001 0.000 0.285 308 Q C -0.586 175.402 176.000 -0.019 0.000 0.982 308 Q CA -0.470 55.315 55.803 -0.031 0.000 0.805 308 Q CB 2.745 31.468 28.738 -0.025 0.000 1.457 308 Q HN 0.915 nan 8.270 nan 0.000 0.394 309 A N 0.361 123.175 122.820 -0.010 0.000 3.822 309 A HA 0.982 5.302 4.320 0.001 0.000 0.181 309 A C -0.948 176.638 177.584 0.004 0.000 0.902 309 A CA -0.461 51.576 52.037 0.001 0.000 0.825 309 A CB 1.618 20.622 19.000 0.007 0.000 1.447 309 A HN 0.547 nan 8.150 nan 0.000 0.732 310 T N -0.088 114.471 114.554 0.008 0.000 3.193 310 T HA 0.413 4.763 4.350 0.001 0.000 0.332 310 T C -1.228 173.479 174.700 0.011 0.000 1.208 310 T CA -0.423 61.682 62.100 0.008 0.000 1.080 310 T CB 1.359 70.233 68.868 0.009 0.000 1.180 310 T HN 0.602 nan 8.240 nan 0.000 0.469 311 V N 5.569 125.488 119.914 0.008 0.000 2.425 311 V HA 0.301 4.422 4.120 0.001 0.000 0.276 311 V C 0.600 176.701 176.094 0.011 0.000 1.017 311 V CA 0.348 62.654 62.300 0.011 0.000 1.062 311 V CB -1.208 30.619 31.823 0.007 0.000 0.997 311 V HN 0.857 nan 8.190 nan 0.000 0.476 312 L N 0.000 121.232 121.223 0.014 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.848 54.840 0.013 0.000 0.813 312 L CB 0.000 42.064 42.059 0.009 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502