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 2qg5_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHXXXXE NLYFQGSTKG DINQYYTLEN TIGRGSWGEV KIAVQKGTRI DATA SEQUENCE RRAAKKIPKY FVEDVDRFKQ EIEIMKSLDH PNIIRLYETF EDNTDIYLVM DATA SEQUENCE ELCTGGELFE RVVHKRVFRE SDAARIMKDV LSAVAYCHKL NVAHRDLKPE DATA SEQUENCE NFLFLTDSPD SPLKLIDFGL AARFKPGKMM RTKVGTPYYV SPQVLEGLYG DATA SEQUENCE PECDEWSAGV MMYVLLCGYP PFSAPTDXEV MLKIREGTFT FPEKDWLNVS DATA SEQUENCE PQAESLIRRL LTKSPKQRIT SLQALEHEWF EKQLS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.192 175.328 -0.226 0.000 0.993 3 H CA 0.000 55.955 56.048 -0.155 0.000 1.023 3 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 4 H N 2.302 121.107 119.070 -0.440 0.000 2.589 4 H HA 0.384 4.941 4.556 0.001 0.000 0.351 4 H C -1.177 173.890 175.328 -0.436 0.000 1.074 4 H CA -0.568 55.244 56.048 -0.393 0.000 1.203 4 H CB 1.067 30.607 29.762 -0.371 0.000 1.558 4 H HN 0.747 nan 8.280 nan 0.000 0.522 5 H N 2.702 121.275 119.070 -0.829 0.000 2.572 5 H HA 0.260 4.817 4.556 0.001 0.000 0.359 5 H C -0.357 174.830 175.328 -0.235 0.000 1.134 5 H CA -0.676 55.159 56.048 -0.355 0.000 1.187 5 H CB 1.308 30.982 29.762 -0.148 0.000 1.597 5 H HN 0.743 nan 8.280 nan 0.000 0.524 6 H N 0.019 119.132 119.070 0.073 0.000 2.616 6 H HA 0.515 5.072 4.556 0.001 0.000 0.353 6 H C -0.884 174.604 175.328 0.266 0.000 1.170 6 H CA -0.752 55.395 56.048 0.166 0.000 1.212 6 H CB 1.597 31.459 29.762 0.166 0.000 1.653 6 H HN 0.692 nan 8.280 nan 0.000 0.537 13 N N 4.224 122.977 118.700 0.089 0.000 3.250 13 N HA 0.131 4.872 4.740 0.001 0.000 0.307 13 N C -0.345 175.255 175.510 0.149 0.000 1.355 13 N CA -0.192 52.925 53.050 0.113 0.000 1.192 13 N CB 0.381 38.933 38.487 0.109 0.000 1.478 13 N HN 0.432 nan 8.380 nan 0.000 0.543 14 L N 1.090 122.403 121.223 0.151 0.000 2.416 14 L HA 0.025 4.365 4.340 0.001 0.000 0.272 14 L C 1.039 178.084 176.870 0.292 0.000 1.161 14 L CA 0.477 55.428 54.840 0.187 0.000 0.845 14 L CB 0.572 42.713 42.059 0.137 0.000 1.119 14 L HN 0.410 nan 8.230 nan 0.000 0.464 15 Y N 2.315 122.623 120.300 0.014 0.000 2.351 15 Y HA 0.082 4.633 4.550 0.001 0.000 0.291 15 Y C 0.485 176.156 175.900 -0.381 0.000 1.153 15 Y CA -0.308 57.663 58.100 -0.215 0.000 1.193 15 Y CB 0.402 38.682 38.460 -0.300 0.000 1.187 15 Y HN 0.323 nan 8.280 nan 0.000 0.524 16 F N 1.735 121.739 119.950 0.089 0.000 2.408 16 F HA 0.273 4.801 4.527 0.001 0.000 0.344 16 F C -0.045 175.743 175.800 -0.020 0.000 1.112 16 F CA -1.009 56.911 58.000 -0.133 0.000 1.096 16 F CB 0.803 39.414 39.000 -0.649 0.000 1.129 16 F HN -0.053 nan 8.300 nan 0.000 0.486 17 Q N 1.031 120.909 119.800 0.129 0.000 2.214 17 Q HA 0.463 4.804 4.340 0.001 0.000 0.251 17 Q C 0.868 176.907 176.000 0.065 0.000 0.936 17 Q CA -0.105 55.742 55.803 0.074 0.000 0.894 17 Q CB 1.523 30.276 28.738 0.025 0.000 1.252 17 Q HN 0.946 nan 8.270 nan 0.000 0.448 18 G N 1.281 110.102 108.800 0.036 0.000 2.176 18 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 18 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 18 G C 0.048 174.977 174.900 0.047 0.000 1.024 18 G CA 0.474 45.587 45.100 0.023 0.000 0.755 18 G HN 0.727 nan 8.290 nan 0.000 0.507 19 S N -0.400 115.373 115.700 0.121 0.000 2.528 19 S HA 0.622 5.093 4.470 0.001 0.000 0.277 19 S C 0.372 175.110 174.600 0.231 0.000 1.297 19 S CA 0.454 58.777 58.200 0.205 0.000 1.052 19 S CB 2.119 65.558 63.200 0.399 0.000 0.917 19 S HN 0.777 nan 8.310 nan 0.000 0.492 20 T N 2.408 117.051 114.554 0.149 0.000 2.899 20 T HA 0.247 4.598 4.350 0.001 0.000 0.284 20 T C 0.163 175.041 174.700 0.296 0.000 1.004 20 T CA -0.644 61.591 62.100 0.226 0.000 1.043 20 T CB 0.250 69.212 68.868 0.156 0.000 1.013 20 T HN 0.596 nan 8.240 nan 0.000 0.518 21 K N 1.511 122.034 120.400 0.205 0.000 2.382 21 K HA 0.489 4.809 4.320 0.001 0.000 0.275 21 K C 0.214 176.932 176.600 0.196 0.000 1.009 21 K CA 0.181 56.434 56.287 -0.056 0.000 0.970 21 K CB 0.770 33.238 32.500 -0.054 0.000 0.934 21 K HN 0.912 nan 8.250 nan 0.000 0.479 22 G N 2.270 111.178 108.800 0.181 0.000 2.378 22 G HA2 0.085 4.046 3.960 0.001 0.000 0.302 22 G HA3 0.085 4.046 3.960 0.001 0.000 0.302 22 G C -1.909 173.156 174.900 0.276 0.000 1.669 22 G CA -0.809 44.496 45.100 0.342 0.000 0.920 22 G HN 0.514 nan 8.290 nan 0.000 0.697 23 D N 0.434 120.907 120.400 0.122 0.000 2.269 23 D HA 0.570 5.211 4.640 0.001 0.000 0.244 23 D C 1.632 177.650 176.300 -0.470 0.000 0.992 23 D CA -0.646 53.266 54.000 -0.147 0.000 0.894 23 D CB 2.103 42.753 40.800 -0.250 0.000 1.248 23 D HN 0.294 nan 8.370 nan 0.000 0.468 24 I N 2.098 122.149 120.570 -0.864 0.000 2.099 24 I HA -0.245 3.925 4.170 0.001 0.000 0.239 24 I C 0.425 176.227 176.117 -0.525 0.000 1.066 24 I CA 1.161 61.748 61.300 -1.189 0.000 1.324 24 I CB -0.184 37.053 38.000 -1.272 0.000 1.037 24 I HN 0.440 nan 8.210 nan 0.000 0.401 25 N N 1.573 120.034 118.700 -0.399 0.000 2.944 25 N HA -0.139 4.602 4.740 0.001 0.000 0.288 25 N C 0.598 175.996 175.510 -0.186 0.000 1.334 25 N CA 0.357 53.271 53.050 -0.227 0.000 1.063 25 N CB -0.164 38.212 38.487 -0.186 0.000 1.386 25 N HN 0.661 nan 8.380 nan 0.000 0.552 26 Q N -1.411 118.278 119.800 -0.185 0.000 2.024 26 Q HA 0.112 4.453 4.340 0.001 0.000 0.227 26 Q C 0.035 175.791 176.000 -0.406 0.000 0.720 26 Q CA -0.049 55.597 55.803 -0.262 0.000 0.884 26 Q CB 0.173 28.769 28.738 -0.236 0.000 1.212 26 Q HN 0.402 nan 8.270 nan 0.000 0.450 27 Y N -1.318 118.850 120.300 -0.219 0.000 2.526 27 Y HA 0.363 4.913 4.550 0.001 0.000 0.265 27 Y C -0.316 175.282 175.900 -0.503 0.000 1.092 27 Y CA -0.031 57.903 58.100 -0.277 0.000 1.277 27 Y CB 1.011 39.398 38.460 -0.122 0.000 1.228 27 Y HN -0.034 nan 8.280 nan 0.000 0.507 28 Y N -0.721 119.541 120.300 -0.064 0.000 2.576 28 Y HA 0.536 5.087 4.550 0.001 0.000 0.346 28 Y C -0.221 175.611 175.900 -0.112 0.000 1.018 28 Y CA -1.721 56.330 58.100 -0.081 0.000 1.050 28 Y CB 1.779 40.185 38.460 -0.091 0.000 1.280 28 Y HN -0.364 nan 8.280 nan 0.000 0.474 29 T N 3.302 117.901 114.554 0.074 0.000 2.770 29 T HA 0.509 4.859 4.350 0.001 0.000 0.283 29 T C -0.895 173.828 174.700 0.038 0.000 0.988 29 T CA -0.604 61.506 62.100 0.016 0.000 0.957 29 T CB 0.462 69.325 68.868 -0.009 0.000 0.930 29 T HN 0.198 nan 8.240 nan 0.000 0.443 30 L N 4.086 125.314 121.223 0.008 0.000 2.264 30 L HA 0.403 4.744 4.340 0.001 0.000 0.289 30 L C 1.078 177.961 176.870 0.021 0.000 1.044 30 L CA 0.153 55.004 54.840 0.018 0.000 0.807 30 L CB 0.674 42.733 42.059 0.000 0.000 1.192 30 L HN 0.651 nan 8.230 nan 0.000 0.425 31 E N 1.438 121.658 120.200 0.033 0.000 3.076 31 E HA 0.210 4.560 4.350 0.001 0.000 0.279 31 E C -0.150 176.469 176.600 0.031 0.000 0.945 31 E CA -0.328 56.088 56.400 0.028 0.000 1.046 31 E CB 0.091 29.808 29.700 0.029 0.000 2.828 31 E HN 0.370 nan 8.360 nan 0.000 0.582 32 N N 2.034 120.756 118.700 0.037 0.000 2.414 32 N HA 0.111 4.851 4.740 0.001 0.000 0.256 32 N C -1.055 174.481 175.510 0.043 0.000 1.029 32 N CA 0.190 53.261 53.050 0.035 0.000 0.948 32 N CB 0.910 39.418 38.487 0.036 0.000 1.102 32 N HN 0.012 nan 8.380 nan 0.000 0.496 33 T N 4.870 119.445 114.554 0.035 0.000 2.751 33 T HA 0.079 4.430 4.350 0.001 0.000 0.279 33 T C 1.686 176.412 174.700 0.043 0.000 0.941 33 T CA 0.024 62.146 62.100 0.036 0.000 1.192 33 T CB -0.424 68.453 68.868 0.015 0.000 0.883 33 T HN 0.504 nan 8.240 nan 0.000 0.534 34 I N 0.498 121.107 120.570 0.064 0.000 3.904 34 I HA 0.580 4.751 4.170 0.001 0.000 0.333 34 I C 0.769 176.944 176.117 0.096 0.000 1.361 34 I CA -0.556 60.788 61.300 0.074 0.000 1.116 34 I CB 0.162 38.210 38.000 0.081 0.000 1.028 34 I HN 0.561 nan 8.210 nan 0.000 0.398 35 G N 2.001 110.857 108.800 0.093 0.000 2.387 35 G HA2 0.548 4.509 3.960 0.001 0.000 0.309 35 G HA3 0.548 4.509 3.960 0.001 0.000 0.309 35 G C -1.322 173.593 174.900 0.026 0.000 1.641 35 G CA -1.093 44.086 45.100 0.132 0.000 0.904 35 G HN 0.440 nan 8.290 nan 0.000 0.661 36 R N 0.580 121.011 120.500 -0.115 0.000 2.774 36 R HA 0.949 5.290 4.340 0.001 0.000 0.272 36 R C 0.194 176.114 176.300 -0.634 0.000 1.000 36 R CA -0.509 55.328 56.100 -0.440 0.000 0.906 36 R CB 1.919 32.051 30.300 -0.281 0.000 1.227 36 R HN 1.542 nan 8.270 nan 0.000 0.468 37 G N -0.306 107.836 108.800 -1.096 0.000 2.588 37 G HA2 0.217 4.178 3.960 0.001 0.000 0.281 37 G HA3 0.217 4.178 3.960 0.001 0.000 0.281 37 G C -0.466 173.911 174.900 -0.872 0.000 1.223 37 G CA -0.593 43.935 45.100 -0.953 0.000 0.871 37 G HN 0.380 nan 8.290 nan 0.000 0.492 38 S N 0.346 115.646 115.700 -0.668 0.000 2.561 38 S HA 0.037 4.507 4.470 0.001 0.000 0.225 38 S C 1.189 175.255 174.600 -0.890 0.000 0.977 38 S CA 1.205 59.127 58.200 -0.464 0.000 0.926 38 S CB -0.325 62.793 63.200 -0.137 0.000 0.769 38 S HN 0.584 nan 8.310 nan 0.000 0.533 39 W N 0.679 121.477 121.300 -0.837 0.000 3.008 39 W HA 0.554 5.214 4.660 0.001 0.000 0.355 39 W C 0.613 176.789 176.519 -0.572 0.000 1.095 39 W CA -0.066 56.529 57.345 -1.251 0.000 1.738 39 W CB -0.729 28.318 29.460 -0.690 0.000 1.091 39 W HN 0.261 nan 8.180 nan 0.000 0.574 40 G N 1.825 110.260 108.800 -0.608 0.000 2.341 40 G HA2 -0.105 3.856 3.960 0.001 0.000 0.196 40 G HA3 -0.105 3.856 3.960 0.001 0.000 0.196 40 G C -1.338 173.225 174.900 -0.561 0.000 1.231 40 G CA -0.231 44.646 45.100 -0.371 0.000 1.155 40 G HN 0.342 nan 8.290 nan 0.000 0.529 41 E N -0.895 119.192 120.200 -0.188 0.000 2.321 41 E HA 0.516 4.867 4.350 0.001 0.000 0.281 41 E C -1.242 175.426 176.600 0.113 0.000 0.910 41 E CA -0.766 55.554 56.400 -0.134 0.000 0.770 41 E CB 2.153 31.771 29.700 -0.137 0.000 1.225 41 E HN 0.743 nan 8.360 nan 0.000 0.417 42 V N 3.853 123.884 119.914 0.194 0.000 2.509 42 V HA 0.496 4.617 4.120 0.001 0.000 0.284 42 V C 0.193 176.362 176.094 0.124 0.000 1.047 42 V CA -0.405 62.016 62.300 0.201 0.000 0.952 42 V CB 1.377 33.346 31.823 0.243 0.000 0.988 42 V HN 0.607 nan 8.190 nan 0.000 0.469 43 K N 3.008 123.477 120.400 0.114 0.000 2.482 43 K HA 0.582 4.903 4.320 0.001 0.000 0.257 43 K C -1.128 175.522 176.600 0.084 0.000 0.969 43 K CA -0.930 55.410 56.287 0.088 0.000 0.842 43 K CB 2.120 34.672 32.500 0.086 0.000 1.359 43 K HN 0.440 nan 8.250 nan 0.000 0.441 44 I N 1.828 122.441 120.570 0.071 0.000 2.696 44 I HA 0.195 4.365 4.170 0.001 0.000 0.284 44 I C 0.115 176.275 176.117 0.072 0.000 1.129 44 I CA -0.060 61.282 61.300 0.070 0.000 1.410 44 I CB 1.018 39.054 38.000 0.061 0.000 1.399 44 I HN 0.645 nan 8.210 nan 0.000 0.579 45 A N 6.620 129.494 122.820 0.088 0.000 2.457 45 A HA 0.547 4.867 4.320 0.001 0.000 0.283 45 A C -0.713 177.003 177.584 0.220 0.000 1.166 45 A CA -0.490 51.628 52.037 0.134 0.000 0.740 45 A CB 0.817 19.839 19.000 0.036 0.000 1.181 45 A HN 0.382 nan 8.150 nan 0.000 0.446 46 V N 3.286 123.298 119.914 0.163 0.000 2.427 46 V HA 0.192 4.313 4.120 0.001 0.000 0.268 46 V C 0.670 176.805 176.094 0.067 0.000 1.046 46 V CA -0.234 62.127 62.300 0.102 0.000 0.970 46 V CB 0.810 32.654 31.823 0.035 0.000 1.001 46 V HN 1.007 nan 8.190 nan 0.000 0.476 47 Q N 5.379 125.179 119.800 -0.001 0.000 2.300 47 Q HA 0.082 4.423 4.340 0.001 0.000 0.280 47 Q C -0.116 175.735 176.000 -0.249 0.000 1.033 47 Q CA 0.641 56.248 55.803 -0.327 0.000 0.903 47 Q CB 0.425 29.026 28.738 -0.227 0.000 1.195 47 Q HN 0.639 nan 8.270 nan 0.000 0.386 48 K N 3.067 123.274 120.400 -0.321 0.000 2.276 48 K HA 0.404 4.725 4.320 0.001 0.000 0.283 48 K C 0.539 177.040 176.600 -0.165 0.000 1.044 48 K CA 0.500 56.664 56.287 -0.205 0.000 0.944 48 K CB 0.827 33.199 32.500 -0.213 0.000 1.012 48 K HN 0.963 nan 8.250 nan 0.000 0.472 49 G N 1.403 110.133 108.800 -0.117 0.000 3.642 49 G HA2 -0.358 3.603 3.960 0.001 0.000 0.205 49 G HA3 -0.358 3.603 3.960 0.001 0.000 0.205 49 G C 1.046 175.902 174.900 -0.074 0.000 1.526 49 G CA 0.299 45.344 45.100 -0.091 0.000 1.097 49 G HN 0.610 nan 8.290 nan 0.000 0.596 50 T N -0.866 113.640 114.554 -0.081 0.000 3.081 50 T HA 0.347 4.698 4.350 0.001 0.000 0.255 50 T C 1.330 175.998 174.700 -0.054 0.000 1.113 50 T CA 1.180 63.243 62.100 -0.062 0.000 1.082 50 T CB -0.013 68.818 68.868 -0.062 0.000 0.939 50 T HN 0.881 nan 8.240 nan 0.000 0.506 51 R N 0.593 121.054 120.500 -0.065 0.000 3.627 51 R HA -0.112 4.228 4.340 0.001 0.000 0.281 51 R C -0.473 175.812 176.300 -0.026 0.000 1.140 51 R CA 0.265 56.337 56.100 -0.045 0.000 0.761 51 R CB -1.966 28.313 30.300 -0.034 0.000 1.181 51 R HN 0.438 nan 8.270 nan 0.000 0.472 52 I N 1.025 121.574 120.570 -0.035 0.000 2.752 52 I HA 0.004 4.175 4.170 0.001 0.000 0.287 52 I C 1.246 177.375 176.117 0.018 0.000 1.188 52 I CA 0.532 61.821 61.300 -0.018 0.000 1.427 52 I CB 0.256 38.228 38.000 -0.047 0.000 1.365 52 I HN 0.039 nan 8.210 nan 0.000 0.585 53 R N 5.607 126.126 120.500 0.032 0.000 2.265 53 R HA 0.511 4.852 4.340 0.001 0.000 0.319 53 R C -0.548 175.797 176.300 0.074 0.000 1.006 53 R CA -0.484 55.652 56.100 0.059 0.000 0.880 53 R CB 1.063 31.393 30.300 0.050 0.000 1.077 53 R HN 0.622 nan 8.270 nan 0.000 0.454 54 R N 1.407 121.969 120.500 0.104 0.000 2.912 54 R HA 0.591 4.931 4.340 0.001 0.000 0.262 54 R C -1.216 175.140 176.300 0.093 0.000 1.057 54 R CA -0.949 55.214 56.100 0.104 0.000 0.981 54 R CB 2.028 32.390 30.300 0.103 0.000 1.201 54 R HN 0.597 nan 8.270 nan 0.000 0.484 55 A N 0.686 123.568 122.820 0.103 0.000 2.290 55 A HA 0.718 5.039 4.320 0.001 0.000 0.310 55 A C -0.822 176.811 177.584 0.081 0.000 1.202 55 A CA -0.436 51.659 52.037 0.097 0.000 0.837 55 A CB 1.052 20.117 19.000 0.109 0.000 1.139 55 A HN 0.661 nan 8.150 nan 0.000 0.509 56 A N 3.201 126.070 122.820 0.083 0.000 2.310 56 A HA 0.571 4.892 4.320 0.001 0.000 0.304 56 A C -0.192 177.489 177.584 0.162 0.000 1.231 56 A CA -0.633 51.466 52.037 0.103 0.000 0.799 56 A CB 0.411 19.451 19.000 0.066 0.000 1.162 56 A HN 0.739 nan 8.150 nan 0.000 0.486 57 K N 2.292 122.795 120.400 0.170 0.000 2.285 57 K HA 0.178 4.499 4.320 0.001 0.000 0.286 57 K C -0.225 176.448 176.600 0.122 0.000 1.072 57 K CA -0.172 56.225 56.287 0.183 0.000 0.913 57 K CB 1.275 33.886 32.500 0.186 0.000 1.067 57 K HN 0.634 nan 8.250 nan 0.000 0.479 58 K N 5.469 125.885 120.400 0.028 0.000 2.267 58 K HA 0.165 4.486 4.320 0.001 0.000 0.282 58 K C -0.552 175.955 176.600 -0.154 0.000 1.078 58 K CA -0.477 55.651 56.287 -0.266 0.000 0.903 58 K CB 0.456 32.757 32.500 -0.331 0.000 1.111 58 K HN 0.465 nan 8.250 nan 0.000 0.475 59 I N 7.368 127.850 120.570 -0.146 0.000 2.328 59 I HA 0.269 4.439 4.170 0.001 0.000 0.287 59 I C -2.122 173.868 176.117 -0.212 0.000 1.012 59 I CA -3.043 58.215 61.300 -0.070 0.000 1.195 59 I CB 0.823 38.874 38.000 0.085 0.000 1.350 59 I HN 0.452 nan 8.210 nan 0.000 0.464 60 P HA 0.139 nan 4.420 nan 0.000 0.271 60 P C 0.291 177.329 177.300 -0.437 0.000 1.218 60 P CA -0.277 62.531 63.100 -0.486 0.000 0.780 60 P CB 1.241 32.360 31.700 -0.969 0.000 0.901 61 K N 1.530 121.753 120.400 -0.295 0.000 2.442 61 K HA -0.116 4.205 4.320 0.001 0.000 0.198 61 K C 1.663 178.238 176.600 -0.042 0.000 1.042 61 K CA 1.353 57.549 56.287 -0.152 0.000 0.958 61 K CB -0.427 32.012 32.500 -0.102 0.000 0.766 61 K HN 0.613 nan 8.250 nan 0.000 0.474 62 Y N -2.867 117.460 120.300 0.044 0.000 2.519 62 Y HA 0.027 4.577 4.550 0.001 0.000 0.287 62 Y C 1.790 177.743 175.900 0.088 0.000 1.128 62 Y CA -0.178 57.954 58.100 0.053 0.000 1.282 62 Y CB -0.445 38.046 38.460 0.051 0.000 1.027 62 Y HN -0.112 nan 8.280 nan 0.000 0.551 63 F N 1.822 121.660 119.950 -0.187 0.000 2.325 63 F HA 0.044 4.572 4.527 0.001 0.000 0.299 63 F C 0.992 176.740 175.800 -0.086 0.000 1.090 63 F CA -0.128 57.828 58.000 -0.074 0.000 1.392 63 F CB -0.073 38.857 39.000 -0.117 0.000 1.053 63 F HN -0.058 nan 8.300 nan 0.000 0.521 64 V N 1.725 121.508 119.914 -0.218 0.000 2.387 64 V HA 0.123 4.243 4.120 0.001 0.000 0.260 64 V C 0.803 176.773 176.094 -0.206 0.000 1.054 64 V CA 0.084 62.178 62.300 -0.343 0.000 0.967 64 V CB 0.637 32.116 31.823 -0.573 0.000 1.036 64 V HN 0.398 nan 8.190 nan 0.000 0.481 65 E N 3.228 123.287 120.200 -0.235 0.000 2.190 65 E HA 0.060 4.411 4.350 0.001 0.000 0.191 65 E C 0.178 176.709 176.600 -0.116 0.000 0.978 65 E CA 0.444 56.756 56.400 -0.147 0.000 0.839 65 E CB 0.370 29.977 29.700 -0.154 0.000 0.787 65 E HN 0.784 nan 8.360 nan 0.000 0.473 66 D N 0.451 120.781 120.400 -0.117 0.000 2.477 66 D HA 0.084 4.725 4.640 0.001 0.000 0.239 66 D C 0.770 177.017 176.300 -0.087 0.000 1.102 66 D CA -0.160 53.789 54.000 -0.086 0.000 0.901 66 D CB 1.407 42.174 40.800 -0.055 0.000 1.026 66 D HN -0.178 nan 8.370 nan 0.000 0.515 67 V N 2.904 122.717 119.914 -0.168 0.000 2.343 67 V HA -0.177 3.944 4.120 0.001 0.000 0.247 67 V C 1.711 177.649 176.094 -0.261 0.000 1.051 67 V CA 1.439 63.544 62.300 -0.324 0.000 1.036 67 V CB -0.098 31.403 31.823 -0.536 0.000 0.654 67 V HN 0.494 nan 8.190 nan 0.000 0.451 68 D N -0.346 119.939 120.400 -0.192 0.000 2.224 68 D HA -0.092 4.548 4.640 0.001 0.000 0.205 68 D C 2.372 178.622 176.300 -0.084 0.000 0.965 68 D CA 0.678 54.585 54.000 -0.155 0.000 0.852 68 D CB -0.086 40.635 40.800 -0.133 0.000 0.947 68 D HN 0.244 nan 8.370 nan 0.000 0.494 69 R N -0.058 120.418 120.500 -0.040 0.000 2.148 69 R HA 0.019 4.360 4.340 0.001 0.000 0.223 69 R C 1.848 178.175 176.300 0.045 0.000 1.088 69 R CA 0.249 56.347 56.100 -0.003 0.000 0.985 69 R CB -0.698 29.604 30.300 0.003 0.000 0.880 69 R HN 0.158 nan 8.270 nan 0.000 0.451 70 F N 1.080 120.983 119.950 -0.079 0.000 2.206 70 F HA -0.032 4.496 4.527 0.001 0.000 0.298 70 F C 1.591 177.398 175.800 0.011 0.000 1.090 70 F CA 1.386 59.374 58.000 -0.021 0.000 1.323 70 F CB 0.108 39.099 39.000 -0.015 0.000 1.028 70 F HN -0.146 nan 8.300 nan 0.000 0.492 71 K N -0.132 120.233 120.400 -0.059 0.000 2.097 71 K HA -0.218 4.102 4.320 0.001 0.000 0.205 71 K C 2.232 178.816 176.600 -0.026 0.000 1.050 71 K CA 1.444 57.660 56.287 -0.117 0.000 0.938 71 K CB -0.324 31.983 32.500 -0.322 0.000 0.718 71 K HN 0.371 nan 8.250 nan 0.000 0.442 72 Q N 1.180 120.944 119.800 -0.060 0.000 2.050 72 Q HA -0.248 4.092 4.340 0.001 0.000 0.202 72 Q C 2.104 178.063 176.000 -0.068 0.000 0.980 72 Q CA 1.669 57.441 55.803 -0.051 0.000 0.840 72 Q CB 0.036 28.747 28.738 -0.046 0.000 0.898 72 Q HN 0.338 nan 8.270 nan 0.000 0.424 73 E N 0.135 120.280 120.200 -0.092 0.000 2.085 73 E HA -0.199 4.152 4.350 0.001 0.000 0.194 73 E C 2.048 178.553 176.600 -0.158 0.000 0.994 73 E CA 1.212 57.552 56.400 -0.100 0.000 0.801 73 E CB -0.169 29.476 29.700 -0.092 0.000 0.743 73 E HN 0.475 nan 8.360 nan 0.000 0.453 74 I N 1.064 121.504 120.570 -0.218 0.000 2.394 74 I HA -0.207 3.964 4.170 0.001 0.000 0.251 74 I C 2.320 178.343 176.117 -0.156 0.000 1.136 74 I CA 0.873 62.056 61.300 -0.196 0.000 1.425 74 I CB -0.173 37.736 38.000 -0.152 0.000 1.079 74 I HN 0.129 nan 8.210 nan 0.000 0.425 75 E N 0.676 120.822 120.200 -0.091 0.000 2.152 75 E HA -0.114 4.237 4.350 0.001 0.000 0.192 75 E C 2.301 178.818 176.600 -0.138 0.000 0.983 75 E CA 0.970 57.310 56.400 -0.100 0.000 0.818 75 E CB -0.015 29.667 29.700 -0.029 0.000 0.758 75 E HN 0.526 nan 8.360 nan 0.000 0.467 76 I N 0.750 121.230 120.570 -0.149 0.000 2.226 76 I HA -0.284 3.887 4.170 0.001 0.000 0.245 76 I C 2.513 178.448 176.117 -0.303 0.000 1.100 76 I CA 1.176 62.358 61.300 -0.197 0.000 1.374 76 I CB -0.122 37.779 38.000 -0.164 0.000 1.057 76 I HN 0.089 nan 8.210 nan 0.000 0.413 77 M N 0.179 119.581 119.600 -0.330 0.000 2.288 77 M HA -0.141 4.340 4.480 0.001 0.000 0.266 77 M C 2.188 178.329 176.300 -0.265 0.000 1.072 77 M CA 1.322 56.383 55.300 -0.397 0.000 1.132 77 M CB -0.190 32.224 32.600 -0.310 0.000 1.386 77 M HN 0.163 nan 8.290 nan 0.000 0.432 78 K N -0.160 120.112 120.400 -0.213 0.000 2.288 78 K HA -0.010 4.310 4.320 0.001 0.000 0.201 78 K C 1.566 178.085 176.600 -0.136 0.000 1.048 78 K CA 1.624 57.804 56.287 -0.177 0.000 0.956 78 K CB -0.205 32.181 32.500 -0.191 0.000 0.746 78 K HN 0.236 nan 8.250 nan 0.000 0.461 79 S N 0.451 116.072 115.700 -0.131 0.000 2.535 79 S HA 0.185 4.656 4.470 0.001 0.000 0.214 79 S C 0.591 175.176 174.600 -0.025 0.000 0.980 79 S CA -0.671 57.479 58.200 -0.083 0.000 0.907 79 S CB -0.169 62.971 63.200 -0.100 0.000 0.790 79 S HN 0.185 nan 8.310 nan 0.000 0.510 80 L N 2.880 124.077 121.223 -0.044 0.000 2.295 80 L HA 0.467 4.807 4.340 0.001 0.000 0.288 80 L C -0.616 176.317 176.870 0.105 0.000 1.079 80 L CA -0.304 54.610 54.840 0.124 0.000 0.830 80 L CB 0.642 42.671 42.059 -0.050 0.000 1.200 80 L HN 0.116 nan 8.230 nan 0.000 0.438 81 D N 2.672 123.182 120.400 0.183 0.000 2.404 81 D HA 0.273 4.913 4.640 0.001 0.000 0.267 81 D C -0.985 175.145 176.300 -0.284 0.000 1.194 81 D CA -0.280 53.696 54.000 -0.040 0.000 0.910 81 D CB 0.457 41.260 40.800 0.006 0.000 1.090 81 D HN 0.473 nan 8.370 nan 0.000 0.511 82 H N 1.981 120.791 119.070 -0.433 0.000 2.954 82 H HA 0.376 4.932 4.556 0.001 0.000 0.361 82 H C -2.048 173.137 175.328 -0.239 0.000 1.122 82 H CA -1.596 54.130 56.048 -0.537 0.000 1.217 82 H CB 2.323 31.554 29.762 -0.884 0.000 1.776 82 H HN -0.009 nan 8.280 nan 0.000 0.533 83 P HA -0.099 nan 4.420 nan 0.000 0.226 83 P C -0.222 177.022 177.300 -0.093 0.000 1.146 83 P CA 1.188 64.114 63.100 -0.291 0.000 0.773 83 P CB 0.276 31.774 31.700 -0.336 0.000 0.772 84 N N -0.977 117.793 118.700 0.117 0.000 2.203 84 N HA 0.222 4.962 4.740 0.001 0.000 0.207 84 N C 0.117 175.765 175.510 0.231 0.000 1.130 84 N CA -0.179 53.004 53.050 0.222 0.000 0.861 84 N CB 0.335 38.985 38.487 0.272 0.000 1.005 84 N HN 0.142 nan 8.380 nan 0.000 0.507 85 I N 0.963 121.659 120.570 0.211 0.000 2.465 85 I HA 0.253 4.424 4.170 0.001 0.000 0.291 85 I C -0.183 175.994 176.117 0.100 0.000 1.014 85 I CA -0.975 60.433 61.300 0.180 0.000 1.093 85 I CB 2.015 40.138 38.000 0.204 0.000 1.267 85 I HN -0.009 nan 8.210 nan 0.000 0.431 86 I N 6.100 126.737 120.570 0.112 0.000 2.821 86 I HA -0.061 4.110 4.170 0.001 0.000 0.294 86 I C 0.488 176.586 176.117 -0.031 0.000 1.210 86 I CA 0.479 61.813 61.300 0.057 0.000 1.430 86 I CB 0.044 38.093 38.000 0.081 0.000 1.356 86 I HN 0.526 nan 8.210 nan 0.000 0.563 87 R N 6.430 126.857 120.500 -0.121 0.000 2.340 87 R HA 0.268 4.608 4.340 0.001 0.000 0.300 87 R C -0.818 175.236 176.300 -0.411 0.000 1.069 87 R CA -0.843 55.042 56.100 -0.359 0.000 0.984 87 R CB 0.648 30.548 30.300 -0.667 0.000 1.003 87 R HN 0.473 nan 8.270 nan 0.000 0.459 88 L N 4.910 125.916 121.223 -0.362 0.000 2.277 88 L HA 0.274 4.615 4.340 0.001 0.000 0.284 88 L C -0.147 176.553 176.870 -0.283 0.000 1.028 88 L CA 0.066 54.764 54.840 -0.237 0.000 0.835 88 L CB 0.795 42.767 42.059 -0.147 0.000 1.215 88 L HN 0.615 nan 8.230 nan 0.000 0.425 89 Y N 2.975 123.281 120.300 0.010 0.000 2.206 89 Y HA 0.095 4.646 4.550 0.001 0.000 0.292 89 Y C 0.796 176.702 175.900 0.010 0.000 1.123 89 Y CA 0.969 59.087 58.100 0.030 0.000 1.142 89 Y CB 0.363 38.872 38.460 0.081 0.000 1.006 89 Y HN 0.636 nan 8.280 nan 0.000 0.518 90 E N -1.868 118.413 120.200 0.135 0.000 2.429 90 E HA 0.449 4.800 4.350 0.001 0.000 0.280 90 E C -1.499 175.051 176.600 -0.083 0.000 1.068 90 E CA -0.981 55.408 56.400 -0.018 0.000 0.837 90 E CB 1.856 31.522 29.700 -0.056 0.000 1.357 90 E HN -0.231 nan 8.360 nan 0.000 0.455 91 T N 0.962 115.393 114.554 -0.205 0.000 2.876 91 T HA 0.632 4.982 4.350 0.001 0.000 0.289 91 T C -1.319 173.191 174.700 -0.315 0.000 1.014 91 T CA -0.516 61.550 62.100 -0.056 0.000 0.986 91 T CB 0.549 69.478 68.868 0.102 0.000 1.021 91 T HN 0.327 nan 8.240 nan 0.000 0.458 92 F N 1.683 121.736 119.950 0.173 0.000 2.551 92 F HA 0.595 5.123 4.527 0.001 0.000 0.316 92 F C 0.289 176.236 175.800 0.245 0.000 1.089 92 F CA -0.893 57.172 58.000 0.109 0.000 0.915 92 F CB 2.076 41.113 39.000 0.061 0.000 1.186 92 F HN 0.618 nan 8.300 nan 0.000 0.456 93 E N 0.691 121.115 120.200 0.373 0.000 2.366 93 E HA 0.578 4.929 4.350 0.001 0.000 0.278 93 E C -2.108 174.693 176.600 0.334 0.000 0.923 93 E CA -0.965 55.652 56.400 0.362 0.000 0.761 93 E CB 2.739 32.658 29.700 0.366 0.000 1.231 93 E HN 0.501 nan 8.360 nan 0.000 0.443 94 D N 0.682 121.254 120.400 0.287 0.000 2.784 94 D HA 0.130 4.770 4.640 0.001 0.000 0.256 94 D C 0.715 177.121 176.300 0.177 0.000 1.129 94 D CA -0.551 53.624 54.000 0.293 0.000 1.102 94 D CB -0.258 40.786 40.800 0.408 0.000 1.330 94 D HN 0.529 nan 8.370 nan 0.000 0.626 95 N N -0.842 117.955 118.700 0.162 0.000 2.289 95 N HA -0.154 4.587 4.740 0.001 0.000 0.184 95 N C 1.057 176.613 175.510 0.077 0.000 1.016 95 N CA 2.024 55.137 53.050 0.105 0.000 0.872 95 N CB -0.390 38.156 38.487 0.098 0.000 0.973 95 N HN 0.610 nan 8.380 nan 0.000 0.433 96 T N -4.345 110.259 114.554 0.083 0.000 2.959 96 T HA 0.228 4.578 4.350 0.001 0.000 0.254 96 T C 0.093 174.782 174.700 -0.018 0.000 1.003 96 T CA -0.221 61.913 62.100 0.057 0.000 0.950 96 T CB 0.740 69.665 68.868 0.094 0.000 1.090 96 T HN -0.052 nan 8.240 nan 0.000 0.503 97 D N 0.836 121.227 120.400 -0.014 0.000 2.645 97 D HA 0.594 5.234 4.640 0.001 0.000 0.228 97 D C -1.267 175.002 176.300 -0.051 0.000 1.148 97 D CA -0.533 53.405 54.000 -0.104 0.000 0.860 97 D CB 2.723 43.421 40.800 -0.170 0.000 1.548 97 D HN 0.173 nan 8.370 nan 0.000 0.460 98 I N 0.907 121.419 120.570 -0.096 0.000 2.433 98 I HA 0.300 4.471 4.170 0.001 0.000 0.292 98 I C -0.961 175.159 176.117 0.004 0.000 1.001 98 I CA -0.691 60.666 61.300 0.096 0.000 1.119 98 I CB 1.091 39.228 38.000 0.228 0.000 1.289 98 I HN 0.143 nan 8.210 nan 0.000 0.438 99 Y N 5.684 126.119 120.300 0.225 0.000 2.331 99 Y HA 0.592 5.142 4.550 0.001 0.000 0.338 99 Y C -0.355 175.678 175.900 0.222 0.000 0.976 99 Y CA -0.677 57.547 58.100 0.206 0.000 1.137 99 Y CB 1.371 39.949 38.460 0.196 0.000 1.172 99 Y HN 0.320 nan 8.280 nan 0.000 0.478 100 L N 5.023 126.418 121.223 0.287 0.000 2.262 100 L HA 0.423 4.764 4.340 0.001 0.000 0.288 100 L C -0.664 176.305 176.870 0.165 0.000 1.035 100 L CA -0.998 53.964 54.840 0.203 0.000 0.820 100 L CB 0.746 42.900 42.059 0.158 0.000 1.204 100 L HN 0.340 nan 8.230 nan 0.000 0.424 101 V N 4.283 124.279 119.914 0.138 0.000 2.387 101 V HA 0.189 4.310 4.120 0.001 0.000 0.260 101 V C 0.416 176.619 176.094 0.182 0.000 1.054 101 V CA 0.119 62.465 62.300 0.075 0.000 0.967 101 V CB 0.803 32.594 31.823 -0.052 0.000 1.036 101 V HN 0.693 nan 8.190 nan 0.000 0.481 102 M N 3.716 123.421 119.600 0.174 0.000 2.654 102 M HA 0.418 4.899 4.480 0.001 0.000 0.310 102 M C 0.278 176.759 176.300 0.302 0.000 1.211 102 M CA -0.414 54.993 55.300 0.178 0.000 0.947 102 M CB 1.684 34.351 32.600 0.112 0.000 1.647 102 M HN 0.775 nan 8.290 nan 0.000 0.481 103 E N 1.801 122.178 120.200 0.295 0.000 2.338 103 E HA 0.246 4.596 4.350 0.001 0.000 0.272 103 E C -1.139 175.574 176.600 0.188 0.000 1.029 103 E CA -0.628 55.980 56.400 0.347 0.000 0.872 103 E CB 0.726 30.630 29.700 0.340 0.000 1.015 103 E HN 0.570 nan 8.360 nan 0.000 0.417 104 L N 4.348 125.668 121.223 0.161 0.000 2.410 104 L HA 0.166 4.507 4.340 0.001 0.000 0.273 104 L C -1.259 175.678 176.870 0.112 0.000 1.144 104 L CA 0.083 54.995 54.840 0.120 0.000 0.863 104 L CB 0.435 42.555 42.059 0.101 0.000 1.140 104 L HN 0.719 nan 8.230 nan 0.000 0.463 105 C N 3.452 122.816 119.300 0.106 0.000 2.364 105 C HA 0.495 4.956 4.460 0.001 0.000 0.324 105 C C 1.099 176.154 174.990 0.109 0.000 1.234 105 C CA -0.137 58.947 59.018 0.110 0.000 1.417 105 C CB 1.071 28.876 27.740 0.108 0.000 2.101 105 C HN 0.927 nan 8.230 nan 0.000 0.466 106 T N -1.674 112.945 114.554 0.109 0.000 3.085 106 T HA 0.162 4.513 4.350 0.001 0.000 0.264 106 T C 1.320 176.081 174.700 0.102 0.000 1.019 106 T CA 0.570 62.727 62.100 0.096 0.000 0.910 106 T CB 0.332 69.244 68.868 0.074 0.000 1.059 106 T HN 0.775 nan 8.240 nan 0.000 0.542 107 G N 0.846 109.733 108.800 0.145 0.000 3.042 107 G HA2 0.512 4.473 3.960 0.001 0.000 0.212 107 G HA3 0.512 4.473 3.960 0.001 0.000 0.212 107 G C 0.867 175.888 174.900 0.201 0.000 1.166 107 G CA -0.051 45.145 45.100 0.161 0.000 0.767 107 G HN 0.990 nan 8.290 nan 0.000 0.546 108 G N 0.490 109.408 108.800 0.197 0.000 2.758 108 G HA2 -0.092 3.869 3.960 0.001 0.000 0.686 108 G HA3 -0.092 3.869 3.960 0.001 0.000 0.686 108 G C -0.152 174.911 174.900 0.271 0.000 1.389 108 G CA -0.334 44.886 45.100 0.200 0.000 0.845 108 G HN 0.730 nan 8.290 nan 0.000 0.572 109 E N 0.531 120.869 120.200 0.230 0.000 2.398 109 E HA 0.349 4.700 4.350 0.001 0.000 0.263 109 E C 1.587 178.384 176.600 0.328 0.000 1.046 109 E CA -0.270 56.273 56.400 0.237 0.000 0.908 109 E CB 1.006 30.830 29.700 0.206 0.000 0.963 109 E HN 0.833 nan 8.360 nan 0.000 0.431 110 L N 2.568 123.948 121.223 0.261 0.000 2.081 110 L HA -0.201 4.140 4.340 0.001 0.000 0.212 110 L C 1.868 178.945 176.870 0.346 0.000 1.080 110 L CA 1.711 56.731 54.840 0.299 0.000 0.754 110 L CB -0.626 41.491 42.059 0.097 0.000 0.893 110 L HN 0.793 nan 8.230 nan 0.000 0.433 111 F N 0.724 120.787 119.950 0.189 0.000 2.120 111 F HA -0.275 4.252 4.527 0.001 0.000 0.300 111 F C 2.305 178.224 175.800 0.199 0.000 1.095 111 F CA 2.176 60.286 58.000 0.183 0.000 1.249 111 F CB -0.269 38.815 39.000 0.139 0.000 0.995 111 F HN 0.258 nan 8.300 nan 0.000 0.480 112 E N -0.337 120.008 120.200 0.243 0.000 2.058 112 E HA -0.278 4.073 4.350 0.001 0.000 0.194 112 E C 2.311 178.956 176.600 0.075 0.000 0.997 112 E CA 1.498 57.976 56.400 0.130 0.000 0.801 112 E CB -0.208 29.593 29.700 0.168 0.000 0.746 112 E HN 0.298 nan 8.360 nan 0.000 0.450 113 R N -0.072 120.527 120.500 0.166 0.000 2.148 113 R HA -0.069 4.271 4.340 0.001 0.000 0.223 113 R C 2.066 178.500 176.300 0.223 0.000 1.088 113 R CA 0.455 56.667 56.100 0.187 0.000 0.985 113 R CB 0.120 30.602 30.300 0.304 0.000 0.880 113 R HN 0.026 nan 8.270 nan 0.000 0.451 114 V N -0.546 119.495 119.914 0.211 0.000 2.323 114 V HA -0.194 3.927 4.120 0.001 0.000 0.244 114 V C 2.079 178.164 176.094 -0.015 0.000 1.041 114 V CA 1.571 63.987 62.300 0.192 0.000 1.025 114 V CB -0.107 31.798 31.823 0.138 0.000 0.656 114 V HN 0.134 nan 8.190 nan 0.000 0.451 115 V N -0.063 119.744 119.914 -0.177 0.000 2.358 115 V HA -0.299 3.822 4.120 0.001 0.000 0.246 115 V C 2.363 178.431 176.094 -0.043 0.000 1.047 115 V CA 2.496 64.706 62.300 -0.150 0.000 1.035 115 V CB -1.025 30.667 31.823 -0.218 0.000 0.658 115 V HN 0.711 nan 8.190 nan 0.000 0.452 116 H N 0.911 119.921 119.070 -0.101 0.000 2.265 116 H HA -0.190 4.366 4.556 0.001 0.000 0.295 116 H C 2.315 177.569 175.328 -0.124 0.000 1.084 116 H CA 2.414 58.410 56.048 -0.087 0.000 1.261 116 H CB -0.007 29.714 29.762 -0.069 0.000 1.360 116 H HN 0.328 nan 8.280 nan 0.000 0.487 117 K N -0.998 119.322 120.400 -0.133 0.000 2.137 117 K HA 0.001 4.322 4.320 0.001 0.000 0.202 117 K C 1.041 177.492 176.600 -0.250 0.000 1.052 117 K CA 0.529 56.637 56.287 -0.299 0.000 0.961 117 K CB 0.374 32.549 32.500 -0.541 0.000 0.741 117 K HN 0.137 nan 8.250 nan 0.000 0.452 118 R N -1.158 119.250 120.500 -0.154 0.000 3.937 118 R HA -0.189 4.151 4.340 0.001 0.000 0.216 118 R C 0.214 176.475 176.300 -0.065 0.000 0.440 118 R CA 1.768 57.820 56.100 -0.080 0.000 0.927 118 R CB -2.142 28.109 30.300 -0.082 0.000 0.935 118 R HN 0.112 nan 8.270 nan 0.000 0.584 119 V N 2.694 122.541 119.914 -0.111 0.000 2.607 119 V HA 0.424 4.544 4.120 0.001 0.000 0.289 119 V C 0.330 176.350 176.094 -0.123 0.000 1.053 119 V CA -0.131 62.132 62.300 -0.061 0.000 0.996 119 V CB 0.805 32.562 31.823 -0.109 0.000 0.995 119 V HN 0.240 nan 8.190 nan 0.000 0.476 120 F N 2.428 122.331 119.950 -0.078 0.000 2.425 120 F HA 0.586 5.114 4.527 0.001 0.000 0.331 120 F C 0.820 176.592 175.800 -0.047 0.000 1.085 120 F CA -0.821 57.156 58.000 -0.038 0.000 1.028 120 F CB 1.187 40.188 39.000 0.003 0.000 1.177 120 F HN 0.325 nan 8.300 nan 0.000 0.487 121 R N 1.787 122.361 120.500 0.124 0.000 2.489 121 R HA 0.031 4.371 4.340 0.001 0.000 0.287 121 R C 1.249 177.627 176.300 0.129 0.000 1.053 121 R CA 0.065 56.211 56.100 0.076 0.000 1.036 121 R CB 0.255 30.577 30.300 0.036 0.000 0.966 121 R HN 0.721 nan 8.270 nan 0.000 0.432 122 E N 0.679 120.943 120.200 0.108 0.000 2.171 122 E HA -0.277 4.074 4.350 0.001 0.000 0.197 122 E C 1.422 178.055 176.600 0.055 0.000 0.997 122 E CA 1.605 58.121 56.400 0.193 0.000 0.810 122 E CB 0.059 29.900 29.700 0.235 0.000 0.738 122 E HN 0.508 nan 8.360 nan 0.000 0.467 123 S N 0.136 115.826 115.700 -0.017 0.000 2.425 123 S HA -0.099 4.371 4.470 0.001 0.000 0.225 123 S C 1.429 176.005 174.600 -0.039 0.000 1.024 123 S CA 0.645 58.785 58.200 -0.100 0.000 0.951 123 S CB 0.086 63.245 63.200 -0.068 0.000 0.796 123 S HN 0.173 nan 8.310 nan 0.000 0.498 124 D N 1.693 122.130 120.400 0.061 0.000 2.103 124 D HA 0.029 4.669 4.640 0.001 0.000 0.199 124 D C 2.234 178.605 176.300 0.119 0.000 0.978 124 D CA 1.226 55.309 54.000 0.137 0.000 0.829 124 D CB -0.538 40.426 40.800 0.273 0.000 0.981 124 D HN 0.470 nan 8.370 nan 0.000 0.464 125 A N 1.395 124.294 122.820 0.133 0.000 1.908 125 A HA -0.121 4.199 4.320 0.001 0.000 0.218 125 A C 2.343 180.014 177.584 0.144 0.000 1.181 125 A CA 2.361 54.456 52.037 0.096 0.000 0.627 125 A CB -0.689 18.442 19.000 0.219 0.000 0.818 125 A HN 0.246 nan 8.150 nan 0.000 0.445 126 A N -0.573 122.180 122.820 -0.112 0.000 1.902 126 A HA -0.173 4.148 4.320 0.001 0.000 0.217 126 A C 2.266 179.861 177.584 0.018 0.000 1.181 126 A CA 1.683 53.478 52.037 -0.402 0.000 0.623 126 A CB -0.529 17.845 19.000 -1.045 0.000 0.818 126 A HN 0.539 nan 8.150 nan 0.000 0.443 127 R N -0.329 120.163 120.500 -0.013 0.000 2.083 127 R HA -0.135 4.206 4.340 0.001 0.000 0.237 127 R C 2.008 178.329 176.300 0.034 0.000 1.137 127 R CA 1.892 58.007 56.100 0.026 0.000 0.951 127 R CB -0.443 29.879 30.300 0.037 0.000 0.851 127 R HN 0.583 nan 8.270 nan 0.000 0.434 128 I N 0.497 121.082 120.570 0.026 0.000 2.127 128 I HA -0.337 3.834 4.170 0.001 0.000 0.241 128 I C 2.380 178.448 176.117 -0.081 0.000 1.075 128 I CA 1.229 62.494 61.300 -0.059 0.000 1.334 128 I CB -0.213 37.705 38.000 -0.137 0.000 1.040 128 I HN 0.227 nan 8.210 nan 0.000 0.405 129 M N 0.134 119.771 119.600 0.062 0.000 2.229 129 M HA -0.172 4.308 4.480 0.001 0.000 0.264 129 M C 2.238 178.628 176.300 0.150 0.000 1.063 129 M CA 1.497 56.894 55.300 0.162 0.000 1.114 129 M CB -1.085 31.774 32.600 0.432 0.000 1.387 129 M HN 0.081 nan 8.290 nan 0.000 0.420 130 K N 1.001 121.461 120.400 0.100 0.000 2.097 130 K HA -0.154 4.167 4.320 0.001 0.000 0.206 130 K C 1.389 177.916 176.600 -0.121 0.000 1.049 130 K CA 1.552 57.713 56.287 -0.210 0.000 0.933 130 K CB -0.120 32.242 32.500 -0.230 0.000 0.717 130 K HN 0.175 nan 8.250 nan 0.000 0.442 131 D N -0.443 119.915 120.400 -0.069 0.000 2.117 131 D HA -0.109 4.532 4.640 0.001 0.000 0.198 131 D C 1.905 178.172 176.300 -0.055 0.000 0.982 131 D CA 1.081 55.054 54.000 -0.045 0.000 0.828 131 D CB -0.196 40.566 40.800 -0.063 0.000 0.967 131 D HN 0.020 nan 8.370 nan 0.000 0.464 132 V N 1.099 120.925 119.914 -0.148 0.000 2.261 132 V HA -0.217 3.904 4.120 0.001 0.000 0.246 132 V C 2.637 178.709 176.094 -0.037 0.000 1.047 132 V CA 1.264 63.462 62.300 -0.170 0.000 1.015 132 V CB -0.519 31.097 31.823 -0.345 0.000 0.642 132 V HN 0.187 nan 8.190 nan 0.000 0.446 133 L N 0.812 122.013 121.223 -0.036 0.000 2.131 133 L HA -0.128 4.213 4.340 0.001 0.000 0.210 133 L C 2.511 179.351 176.870 -0.049 0.000 1.092 133 L CA 1.711 56.535 54.840 -0.027 0.000 0.759 133 L CB -0.604 41.454 42.059 -0.002 0.000 0.903 133 L HN 0.542 nan 8.230 nan 0.000 0.435 134 S N -0.744 114.930 115.700 -0.043 0.000 2.496 134 S HA 0.076 4.546 4.470 0.001 0.000 0.224 134 S C 2.033 176.556 174.600 -0.128 0.000 0.996 134 S CA 0.408 58.596 58.200 -0.019 0.000 0.927 134 S CB 0.019 63.259 63.200 0.068 0.000 0.774 134 S HN 0.311 nan 8.310 nan 0.000 0.524 135 A N 2.282 125.046 122.820 -0.094 0.000 1.872 135 A HA 0.106 4.426 4.320 0.001 0.000 0.214 135 A C 2.428 179.975 177.584 -0.061 0.000 1.187 135 A CA 1.500 53.453 52.037 -0.139 0.000 0.614 135 A CB -1.114 17.925 19.000 0.065 0.000 0.826 135 A HN 1.002 nan 8.150 nan 0.000 0.442 136 V N -2.812 117.068 119.914 -0.056 0.000 2.871 136 V HA 0.162 4.283 4.120 0.001 0.000 0.256 136 V C 2.300 178.214 176.094 -0.299 0.000 1.082 136 V CA 1.569 63.785 62.300 -0.139 0.000 1.105 136 V CB -0.896 30.829 31.823 -0.164 0.000 0.713 136 V HN 0.472 nan 8.190 nan 0.000 0.473 137 A N -0.291 122.430 122.820 -0.165 0.000 1.929 137 A HA -0.094 4.227 4.320 0.001 0.000 0.216 137 A C 2.139 179.730 177.584 0.012 0.000 1.176 137 A CA 1.680 53.667 52.037 -0.083 0.000 0.628 137 A CB -0.887 18.100 19.000 -0.022 0.000 0.816 137 A HN 0.757 nan 8.150 nan 0.000 0.444 138 Y N 0.051 120.263 120.300 -0.146 0.000 2.200 138 Y HA -0.243 4.307 4.550 0.001 0.000 0.290 138 Y C 2.506 178.393 175.900 -0.023 0.000 1.137 138 Y CA 1.447 59.474 58.100 -0.121 0.000 1.163 138 Y CB -0.704 37.548 38.460 -0.347 0.000 0.988 138 Y HN 0.372 nan 8.280 nan 0.000 0.518 139 C N 0.076 119.388 119.300 0.019 0.000 2.413 139 C HA -0.213 4.247 4.460 0.001 0.000 0.277 139 C C 2.545 177.644 174.990 0.181 0.000 1.228 139 C CA 1.572 60.642 59.018 0.087 0.000 1.731 139 C CB -1.440 26.468 27.740 0.280 0.000 2.042 139 C HN 0.629 nan 8.230 nan 0.000 0.468 140 H N 0.705 119.840 119.070 0.109 0.000 2.387 140 H HA -0.093 4.464 4.556 0.001 0.000 0.299 140 H C 2.120 177.508 175.328 0.099 0.000 1.090 140 H CA 1.609 57.801 56.048 0.241 0.000 1.332 140 H CB -0.378 29.520 29.762 0.226 0.000 1.386 140 H HN 0.321 nan 8.280 nan 0.000 0.516 141 K N 0.461 120.923 120.400 0.104 0.000 2.097 141 K HA -0.049 4.272 4.320 0.001 0.000 0.206 141 K C 1.199 177.714 176.600 -0.142 0.000 1.049 141 K CA 0.652 56.928 56.287 -0.019 0.000 0.933 141 K CB -0.212 32.256 32.500 -0.054 0.000 0.717 141 K HN 0.117 nan 8.250 nan 0.000 0.442 142 L N 1.353 122.424 121.223 -0.253 0.000 2.629 142 L HA 0.157 4.498 4.340 0.001 0.000 0.230 142 L C -0.311 176.370 176.870 -0.316 0.000 1.151 142 L CA 0.346 55.009 54.840 -0.294 0.000 0.924 142 L CB -0.565 41.259 42.059 -0.392 0.000 1.137 142 L HN 0.246 nan 8.230 nan 0.000 0.457 143 N N -0.838 117.617 118.700 -0.409 0.000 2.780 143 N HA -0.153 4.588 4.740 0.001 0.000 0.248 143 N C -0.742 174.232 175.510 -0.894 0.000 1.102 143 N CA 0.537 52.989 53.050 -0.998 0.000 0.697 143 N CB -1.271 36.727 38.487 -0.814 0.000 1.028 143 N HN 0.059 nan 8.380 nan 0.000 0.554 144 V N 0.029 119.795 119.914 -0.247 0.000 2.448 144 V HA 0.783 4.904 4.120 0.001 0.000 0.295 144 V C 0.298 176.655 176.094 0.438 0.000 1.025 144 V CA -0.854 61.493 62.300 0.079 0.000 0.859 144 V CB 1.889 33.750 31.823 0.064 0.000 0.988 144 V HN 0.313 nan 8.190 nan 0.000 0.431 145 A N 2.524 125.633 122.820 0.481 0.000 2.271 145 A HA 0.465 4.786 4.320 0.001 0.000 0.317 145 A C 0.779 178.560 177.584 0.328 0.000 1.245 145 A CA -0.372 51.905 52.037 0.401 0.000 0.857 145 A CB 0.278 19.427 19.000 0.249 0.000 1.175 145 A HN 0.997 nan 8.150 nan 0.000 0.512 146 H N 2.637 121.846 119.070 0.233 0.000 2.357 146 H HA -0.067 4.489 4.556 0.001 0.000 0.301 146 H C 0.654 176.001 175.328 0.031 0.000 1.082 146 H CA 1.996 58.097 56.048 0.089 0.000 1.342 146 H CB 0.081 29.810 29.762 -0.056 0.000 1.389 146 H HN 0.923 nan 8.280 nan 0.000 0.511 147 R N -0.487 120.109 120.500 0.159 0.000 3.977 147 R HA -0.187 4.154 4.340 0.001 0.000 0.428 147 R C -0.540 175.782 176.300 0.036 0.000 1.079 147 R CA 1.207 57.349 56.100 0.069 0.000 1.269 147 R CB -1.613 28.707 30.300 0.034 0.000 1.856 147 R HN 0.338 nan 8.270 nan 0.000 0.551 148 D N 0.386 120.871 120.400 0.141 0.000 2.992 148 D HA 0.228 4.869 4.640 0.001 0.000 0.372 148 D C -0.568 175.824 176.300 0.153 0.000 1.374 148 D CA -0.199 53.855 54.000 0.091 0.000 0.769 148 D CB 0.353 41.103 40.800 -0.083 0.000 1.215 148 D HN 0.091 nan 8.370 nan 0.000 0.473 149 L N 2.241 123.528 121.223 0.106 0.000 2.456 149 L HA 0.275 4.616 4.340 0.001 0.000 0.277 149 L C 0.545 177.322 176.870 -0.156 0.000 1.124 149 L CA 0.348 55.154 54.840 -0.055 0.000 0.880 149 L CB -0.012 42.099 42.059 0.086 0.000 1.192 149 L HN 0.137 nan 8.230 nan 0.000 0.463 150 K N 2.664 122.921 120.400 -0.238 0.000 2.579 150 K HA 0.469 4.789 4.320 0.001 0.000 0.284 150 K C -2.770 173.799 176.600 -0.052 0.000 0.990 150 K CA -1.631 54.366 56.287 -0.484 0.000 0.880 150 K CB 1.531 33.524 32.500 -0.845 0.000 1.488 150 K HN -0.162 nan 8.250 nan 0.000 0.425 151 P HA -0.164 nan 4.420 nan 0.000 0.217 151 P C 0.260 177.709 177.300 0.249 0.000 1.148 151 P CA 1.347 64.608 63.100 0.269 0.000 0.828 151 P CB 0.146 32.064 31.700 0.362 0.000 0.783 152 E N -1.049 119.206 120.200 0.091 0.000 2.268 152 E HA -0.097 4.253 4.350 0.001 0.000 0.195 152 E C 1.011 177.565 176.600 -0.076 0.000 0.995 152 E CA 0.764 57.159 56.400 -0.009 0.000 0.836 152 E CB -0.652 28.938 29.700 -0.184 0.000 0.763 152 E HN 0.255 nan 8.360 nan 0.000 0.491 153 N N -0.289 118.296 118.700 -0.192 0.000 2.276 153 N HA 0.100 4.841 4.740 0.001 0.000 0.212 153 N C -0.994 174.115 175.510 -0.669 0.000 1.127 153 N CA 0.156 52.959 53.050 -0.412 0.000 0.834 153 N CB 0.316 38.499 38.487 -0.505 0.000 1.014 153 N HN 0.040 nan 8.380 nan 0.000 0.491 154 F N 0.496 120.362 119.950 -0.139 0.000 2.493 154 F HA 0.469 4.996 4.527 0.001 0.000 0.329 154 F C 0.130 175.830 175.800 -0.166 0.000 1.126 154 F CA -0.790 57.101 58.000 -0.181 0.000 0.937 154 F CB 1.727 40.585 39.000 -0.236 0.000 1.146 154 F HN -0.320 nan 8.300 nan 0.000 0.442 155 L N 3.407 124.634 121.223 0.005 0.000 2.325 155 L HA 0.505 4.846 4.340 0.001 0.000 0.278 155 L C -0.738 176.095 176.870 -0.062 0.000 1.023 155 L CA -0.840 54.008 54.840 0.013 0.000 0.811 155 L CB 1.574 43.666 42.059 0.055 0.000 1.249 155 L HN 0.464 nan 8.230 nan 0.000 0.431 156 F N 2.060 122.071 119.950 0.102 0.000 2.412 156 F HA 0.134 4.662 4.527 0.001 0.000 0.348 156 F C 1.253 177.096 175.800 0.071 0.000 1.102 156 F CA -0.129 57.920 58.000 0.081 0.000 1.196 156 F CB 0.952 39.994 39.000 0.069 0.000 1.144 156 F HN 0.432 nan 8.300 nan 0.000 0.541 157 L N 0.906 122.279 121.223 0.249 0.000 2.042 157 L HA -0.128 4.212 4.340 0.001 0.000 0.210 157 L C 0.988 177.947 176.870 0.147 0.000 1.076 157 L CA 1.593 56.531 54.840 0.163 0.000 0.749 157 L CB -0.022 42.116 42.059 0.131 0.000 0.893 157 L HN 0.696 nan 8.230 nan 0.000 0.432 158 T N -1.983 112.664 114.554 0.154 0.000 2.841 158 T HA 0.154 4.505 4.350 0.001 0.000 0.296 158 T C -0.782 173.955 174.700 0.062 0.000 1.166 158 T CA -0.623 61.534 62.100 0.095 0.000 1.007 158 T CB 1.384 70.290 68.868 0.064 0.000 1.253 158 T HN 0.281 nan 8.240 nan 0.000 0.511 159 D N 1.322 121.730 120.400 0.014 0.000 2.519 159 D HA 0.127 4.767 4.640 0.001 0.000 0.238 159 D C 0.443 176.689 176.300 -0.089 0.000 1.192 159 D CA -0.151 53.814 54.000 -0.057 0.000 0.835 159 D CB -0.138 40.633 40.800 -0.049 0.000 0.975 159 D HN 0.220 nan 8.370 nan 0.000 0.490 160 S N 1.829 117.489 115.700 -0.066 0.000 2.548 160 S HA 0.155 4.626 4.470 0.001 0.000 0.277 160 S C -1.034 173.483 174.600 -0.137 0.000 1.315 160 S CA -1.216 56.942 58.200 -0.070 0.000 1.050 160 S CB 1.313 64.499 63.200 -0.023 0.000 0.918 160 S HN -0.026 nan 8.310 nan 0.000 0.497 161 P HA -0.121 nan 4.420 nan 0.000 0.217 161 P C 0.367 177.610 177.300 -0.095 0.000 1.148 161 P CA 1.247 64.265 63.100 -0.138 0.000 0.828 161 P CB -0.098 31.556 31.700 -0.076 0.000 0.783 162 D N -1.428 118.950 120.400 -0.036 0.000 2.559 162 D HA 0.062 4.702 4.640 0.001 0.000 0.234 162 D C 0.050 176.391 176.300 0.068 0.000 1.226 162 D CA -0.445 53.569 54.000 0.025 0.000 0.830 162 D CB -0.233 40.578 40.800 0.019 0.000 1.028 162 D HN -0.088 nan 8.370 nan 0.000 0.492 163 S N 1.129 116.878 115.700 0.081 0.000 2.572 163 S HA 0.294 4.765 4.470 0.001 0.000 0.279 163 S C -2.316 172.456 174.600 0.286 0.000 1.341 163 S CA -0.810 57.489 58.200 0.165 0.000 1.043 163 S CB 0.538 63.839 63.200 0.168 0.000 0.887 163 S HN 0.001 nan 8.310 nan 0.000 0.516 164 P HA 0.199 nan 4.420 nan 0.000 0.269 164 P C -1.038 176.333 177.300 0.118 0.000 1.209 164 P CA -0.416 62.761 63.100 0.130 0.000 0.776 164 P CB 0.367 32.111 31.700 0.074 0.000 0.876 165 L N 3.498 124.714 121.223 -0.011 0.000 2.325 165 L HA 0.447 4.788 4.340 0.001 0.000 0.278 165 L C -0.320 176.543 176.870 -0.012 0.000 1.023 165 L CA -0.143 54.589 54.840 -0.180 0.000 0.811 165 L CB 0.956 42.800 42.059 -0.359 0.000 1.249 165 L HN 0.177 nan 8.230 nan 0.000 0.431 166 K N 5.018 125.433 120.400 0.026 0.000 2.463 166 K HA 0.379 4.699 4.320 0.001 0.000 0.255 166 K C -1.265 175.392 176.600 0.094 0.000 0.942 166 K CA -0.904 55.435 56.287 0.087 0.000 0.814 166 K CB 2.160 34.698 32.500 0.064 0.000 1.122 166 K HN 0.473 nan 8.250 nan 0.000 0.425 167 L N 5.452 126.728 121.223 0.088 0.000 2.361 167 L HA 0.301 4.641 4.340 0.001 0.000 0.278 167 L C -0.065 176.719 176.870 -0.142 0.000 1.113 167 L CA 0.110 54.822 54.840 -0.214 0.000 0.849 167 L CB -0.058 41.887 42.059 -0.190 0.000 1.155 167 L HN 0.641 nan 8.230 nan 0.000 0.452 168 I N 0.484 120.868 120.570 -0.310 0.000 3.436 168 I HA 0.605 4.776 4.170 0.001 0.000 0.296 168 I C -0.477 175.484 176.117 -0.259 0.000 1.143 168 I CA -1.014 60.200 61.300 -0.143 0.000 1.009 168 I CB 1.311 39.256 38.000 -0.092 0.000 1.301 168 I HN 0.528 nan 8.210 nan 0.000 0.503 169 D N 0.945 121.285 120.400 -0.100 0.000 3.620 169 D HA -0.217 4.424 4.640 0.001 0.000 0.237 169 D C -0.606 175.551 176.300 -0.240 0.000 1.111 169 D CA 0.692 54.623 54.000 -0.116 0.000 1.070 169 D CB -0.645 40.063 40.800 -0.153 0.000 0.891 169 D HN 0.552 nan 8.370 nan 0.000 0.412 170 F N 0.276 120.185 119.950 -0.067 0.000 2.701 170 F HA 0.310 4.838 4.527 0.001 0.000 0.295 170 F C 2.208 177.917 175.800 -0.152 0.000 1.165 170 F CA 0.233 58.154 58.000 -0.132 0.000 1.399 170 F CB 0.488 39.456 39.000 -0.053 0.000 0.996 170 F HN 0.355 nan 8.300 nan 0.000 0.513 171 G N -0.054 108.711 108.800 -0.058 0.000 2.448 171 G HA2 -0.151 3.809 3.960 0.001 0.000 0.219 171 G HA3 -0.151 3.809 3.960 0.001 0.000 0.219 171 G C 1.380 176.244 174.900 -0.060 0.000 1.127 171 G CA 0.556 45.637 45.100 -0.032 0.000 0.766 171 G HN 0.420 nan 8.290 nan 0.000 0.552 172 L N 0.432 121.568 121.223 -0.146 0.000 2.728 172 L HA 0.416 4.757 4.340 0.001 0.000 0.238 172 L C 1.388 178.198 176.870 -0.100 0.000 1.143 172 L CA -0.533 54.237 54.840 -0.117 0.000 0.937 172 L CB 0.285 42.261 42.059 -0.139 0.000 1.225 172 L HN 0.167 nan 8.230 nan 0.000 0.507 173 A N 0.962 123.725 122.820 -0.095 0.000 2.407 173 A HA 0.661 4.981 4.320 0.001 0.000 0.248 173 A C 0.186 177.810 177.584 0.067 0.000 1.082 173 A CA 0.238 52.287 52.037 0.020 0.000 0.785 173 A CB 0.346 19.474 19.000 0.213 0.000 1.020 173 A HN 0.256 nan 8.150 nan 0.000 0.489 174 A N 2.201 125.087 122.820 0.110 0.000 2.475 174 A HA 0.668 4.989 4.320 0.001 0.000 0.301 174 A C -0.222 177.423 177.584 0.101 0.000 1.059 174 A CA -0.861 51.229 52.037 0.089 0.000 0.710 174 A CB 0.964 20.016 19.000 0.086 0.000 1.288 174 A HN 0.820 nan 8.150 nan 0.000 0.408 175 R N 1.607 122.116 120.500 0.015 0.000 2.309 175 R HA 0.346 4.687 4.340 0.001 0.000 0.331 175 R C -0.621 175.643 176.300 -0.060 0.000 1.116 175 R CA 0.043 56.092 56.100 -0.084 0.000 0.970 175 R CB -0.308 29.923 30.300 -0.115 0.000 1.024 175 R HN 0.621 nan 8.270 nan 0.000 0.472 176 F N 0.699 120.615 119.950 -0.058 0.000 2.370 176 F HA 0.417 4.944 4.527 0.001 0.000 0.319 176 F C -0.020 175.737 175.800 -0.073 0.000 1.129 176 F CA -1.223 56.730 58.000 -0.078 0.000 1.109 176 F CB 0.678 39.618 39.000 -0.099 0.000 1.262 176 F HN 0.209 nan 8.300 nan 0.000 0.534 177 K N 1.043 121.519 120.400 0.128 0.000 2.502 177 K HA 0.524 4.845 4.320 0.001 0.000 0.254 177 K C -3.222 173.463 176.600 0.142 0.000 0.947 177 K CA -1.924 54.390 56.287 0.045 0.000 0.834 177 K CB 1.441 33.934 32.500 -0.012 0.000 1.112 177 K HN 0.281 nan 8.250 nan 0.000 0.427 178 P HA 0.030 nan 4.420 nan 0.000 0.268 178 P C 0.817 178.153 177.300 0.060 0.000 1.205 178 P CA 0.862 64.056 63.100 0.157 0.000 0.771 178 P CB 0.946 32.731 31.700 0.141 0.000 0.858 179 G N 2.344 111.161 108.800 0.029 0.000 2.490 179 G HA2 -0.213 3.748 3.960 0.001 0.000 0.214 179 G HA3 -0.213 3.748 3.960 0.001 0.000 0.214 179 G C -0.320 174.570 174.900 -0.017 0.000 1.151 179 G CA -0.349 44.752 45.100 0.002 0.000 0.684 179 G HN 0.565 nan 8.290 nan 0.000 0.518 180 K N 2.430 122.823 120.400 -0.012 0.000 2.262 180 K HA 0.581 4.901 4.320 0.001 0.000 0.282 180 K C 0.721 177.280 176.600 -0.068 0.000 1.066 180 K CA -0.529 55.737 56.287 -0.035 0.000 0.901 180 K CB 1.018 33.503 32.500 -0.026 0.000 1.089 180 K HN 0.194 nan 8.250 nan 0.000 0.476 181 M N 2.765 122.301 119.600 -0.107 0.000 2.232 181 M HA 0.180 4.661 4.480 0.001 0.000 0.321 181 M C 0.348 176.486 176.300 -0.269 0.000 1.101 181 M CA 0.433 55.619 55.300 -0.189 0.000 1.181 181 M CB 0.124 32.624 32.600 -0.168 0.000 1.432 181 M HN 0.543 nan 8.290 nan 0.000 0.457 182 M N 1.306 120.599 119.600 -0.512 0.000 2.444 182 M HA 0.333 4.813 4.480 0.001 0.000 0.319 182 M C 0.949 176.826 176.300 -0.705 0.000 1.183 182 M CA -0.400 54.507 55.300 -0.654 0.000 1.032 182 M CB 1.456 33.506 32.600 -0.916 0.000 1.569 182 M HN 0.482 nan 8.290 nan 0.000 0.468 183 R N -0.377 119.921 120.500 -0.336 0.000 2.492 183 R HA 0.190 4.531 4.340 0.001 0.000 0.219 183 R C -0.077 176.277 176.300 0.089 0.000 0.886 183 R CA 0.333 56.380 56.100 -0.089 0.000 1.003 183 R CB -0.052 30.208 30.300 -0.067 0.000 1.345 183 R HN 0.614 nan 8.270 nan 0.000 0.631 184 T N 2.750 117.367 114.554 0.105 0.000 2.834 184 T HA 0.137 4.488 4.350 0.001 0.000 0.298 184 T C 0.253 175.069 174.700 0.193 0.000 0.966 184 T CA 0.065 62.240 62.100 0.124 0.000 1.141 184 T CB 1.397 70.311 68.868 0.078 0.000 0.905 184 T HN -0.118 nan 8.240 nan 0.000 0.535 185 K N 3.623 124.071 120.400 0.081 0.000 2.183 185 K HA 0.382 4.703 4.320 0.001 0.000 0.272 185 K C -0.263 176.321 176.600 -0.027 0.000 1.113 185 K CA -0.449 55.841 56.287 0.005 0.000 0.949 185 K CB -0.198 32.293 32.500 -0.014 0.000 1.365 185 K HN 0.560 nan 8.250 nan 0.000 0.420 186 V N -0.152 119.729 119.914 -0.055 0.000 3.001 186 V HA 1.000 5.120 4.120 0.001 0.000 0.314 186 V C 0.160 176.207 176.094 -0.079 0.000 1.099 186 V CA -0.108 62.162 62.300 -0.050 0.000 0.989 186 V CB 1.473 33.284 31.823 -0.020 0.000 1.040 186 V HN 0.806 nan 8.190 nan 0.000 0.434 187 G N 1.593 110.363 108.800 -0.051 0.000 2.278 187 G HA2 0.375 4.335 3.960 0.001 0.000 0.265 187 G HA3 0.375 4.335 3.960 0.001 0.000 0.265 187 G C -0.618 174.283 174.900 0.001 0.000 1.329 187 G CA -0.115 44.968 45.100 -0.028 0.000 1.017 187 G HN 1.333 nan 8.290 nan 0.000 0.472 188 T N 2.231 116.821 114.554 0.060 0.000 2.881 188 T HA 0.578 4.929 4.350 0.001 0.000 0.291 188 T C -1.743 173.036 174.700 0.132 0.000 0.990 188 T CA -0.724 61.438 62.100 0.104 0.000 0.976 188 T CB 2.570 71.546 68.868 0.181 0.000 0.970 188 T HN 0.257 nan 8.240 nan 0.000 0.438 189 P HA -0.168 nan 4.420 nan 0.000 0.218 189 P C 0.890 178.205 177.300 0.025 0.000 1.152 189 P CA 1.259 64.332 63.100 -0.044 0.000 0.857 189 P CB 0.030 31.631 31.700 -0.165 0.000 0.787 190 Y N -3.012 117.338 120.300 0.082 0.000 2.373 190 Y HA -0.096 4.454 4.550 0.001 0.000 0.293 190 Y C 1.856 177.669 175.900 -0.145 0.000 1.129 190 Y CA 0.831 58.894 58.100 -0.061 0.000 1.226 190 Y CB -0.971 37.374 38.460 -0.192 0.000 1.000 190 Y HN 0.101 nan 8.280 nan 0.000 0.549 191 Y N -2.257 118.211 120.300 0.280 0.000 2.444 191 Y HA 0.252 4.803 4.550 0.001 0.000 0.249 191 Y C 0.644 176.702 175.900 0.263 0.000 1.134 191 Y CA -0.515 57.741 58.100 0.259 0.000 1.261 191 Y CB 0.474 39.054 38.460 0.199 0.000 1.143 191 Y HN -0.312 nan 8.280 nan 0.000 0.523 192 V N 0.882 120.938 119.914 0.237 0.000 2.614 192 V HA 0.180 4.300 4.120 0.001 0.000 0.291 192 V C 0.528 176.483 176.094 -0.232 0.000 1.049 192 V CA -0.301 62.009 62.300 0.016 0.000 1.038 192 V CB 1.241 33.019 31.823 -0.074 0.000 0.980 192 V HN 0.239 nan 8.190 nan 0.000 0.481 193 S N 6.995 122.418 115.700 -0.462 0.000 2.568 193 S HA 0.246 4.717 4.470 0.001 0.000 0.282 193 S C -1.459 172.637 174.600 -0.841 0.000 1.338 193 S CA -0.509 57.076 58.200 -1.026 0.000 1.045 193 S CB 1.114 63.961 63.200 -0.588 0.000 0.873 193 S HN 0.772 nan 8.310 nan 0.000 0.516 194 P HA -0.051 nan 4.420 nan 0.000 0.218 194 P C 0.968 178.037 177.300 -0.385 0.000 1.149 194 P CA 1.042 63.773 63.100 -0.614 0.000 0.817 194 P CB 0.106 31.447 31.700 -0.600 0.000 0.785 195 Q N -1.064 118.525 119.800 -0.352 0.000 2.230 195 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 195 Q C 2.019 177.932 176.000 -0.145 0.000 0.963 195 Q CA 0.890 56.587 55.803 -0.176 0.000 0.866 195 Q CB -1.102 27.584 28.738 -0.086 0.000 0.931 195 Q HN 0.105 nan 8.270 nan 0.000 0.452 196 V N -0.145 119.557 119.914 -0.354 0.000 2.379 196 V HA -0.182 3.939 4.120 0.001 0.000 0.245 196 V C 1.794 177.733 176.094 -0.258 0.000 1.044 196 V CA 0.980 62.967 62.300 -0.521 0.000 1.036 196 V CB -0.393 30.969 31.823 -0.768 0.000 0.664 196 V HN 0.275 nan 8.190 nan 0.000 0.453 197 L N 0.073 121.145 121.223 -0.252 0.000 2.079 197 L HA -0.190 4.150 4.340 0.001 0.000 0.210 197 L C 2.384 179.184 176.870 -0.117 0.000 1.081 197 L CA 1.816 56.550 54.840 -0.177 0.000 0.752 197 L CB -0.919 41.015 42.059 -0.208 0.000 0.896 197 L HN 0.389 nan 8.230 nan 0.000 0.433 198 E N -1.100 119.034 120.200 -0.110 0.000 2.204 198 E HA -0.044 4.307 4.350 0.001 0.000 0.194 198 E C 1.445 178.034 176.600 -0.019 0.000 0.989 198 E CA 0.902 57.263 56.400 -0.065 0.000 0.824 198 E CB -0.093 29.568 29.700 -0.064 0.000 0.756 198 E HN 0.519 nan 8.360 nan 0.000 0.477 199 G N 0.015 108.830 108.800 0.025 0.000 2.157 199 G HA2 -0.233 3.728 3.960 0.001 0.000 0.239 199 G HA3 -0.233 3.728 3.960 0.001 0.000 0.239 199 G C -0.116 174.844 174.900 0.100 0.000 0.982 199 G CA 0.098 45.243 45.100 0.075 0.000 0.650 199 G HN 0.240 nan 8.290 nan 0.000 0.527 200 L N 0.515 121.811 121.223 0.122 0.000 2.491 200 L HA 0.649 4.990 4.340 0.001 0.000 0.267 200 L C -0.585 176.347 176.870 0.103 0.000 0.971 200 L CA -1.105 53.758 54.840 0.039 0.000 0.857 200 L CB 1.502 43.554 42.059 -0.011 0.000 1.226 200 L HN 0.425 nan 8.230 nan 0.000 0.408 201 Y N 1.911 122.158 120.300 -0.089 0.000 2.609 201 Y HA 0.850 5.401 4.550 0.001 0.000 0.336 201 Y C -0.254 175.566 175.900 -0.132 0.000 1.129 201 Y CA -0.822 57.213 58.100 -0.109 0.000 1.040 201 Y CB 1.334 39.723 38.460 -0.117 0.000 1.310 201 Y HN 0.418 nan 8.280 nan 0.000 0.460 202 G N 0.213 108.986 108.800 -0.045 0.000 2.753 202 G HA2 0.543 4.504 3.960 0.001 0.000 0.285 202 G HA3 0.543 4.504 3.960 0.001 0.000 0.285 202 G C -2.256 172.505 174.900 -0.231 0.000 1.344 202 G CA -2.075 42.890 45.100 -0.225 0.000 1.050 202 G HN 0.479 nan 8.290 nan 0.000 0.532 203 P HA -0.043 nan 4.420 nan 0.000 0.228 203 P C 0.751 177.928 177.300 -0.205 0.000 1.151 203 P CA 0.851 63.539 63.100 -0.688 0.000 0.770 203 P CB 0.283 31.078 31.700 -1.508 0.000 0.786 204 E N -0.074 120.078 120.200 -0.081 0.000 2.396 204 E HA -0.169 4.181 4.350 0.001 0.000 0.200 204 E C 2.153 178.841 176.600 0.147 0.000 1.023 204 E CA 1.227 57.682 56.400 0.091 0.000 0.857 204 E CB -1.484 28.258 29.700 0.071 0.000 0.775 204 E HN 0.494 nan 8.360 nan 0.000 0.525 205 C N 0.275 119.637 119.300 0.103 0.000 2.413 205 C HA -0.149 4.312 4.460 0.001 0.000 0.277 205 C C 1.929 177.032 174.990 0.189 0.000 1.265 205 C CA 0.565 59.634 59.018 0.084 0.000 1.752 205 C CB -0.652 27.073 27.740 -0.025 0.000 1.998 205 C HN 0.220 nan 8.230 nan 0.000 0.489 206 D N 1.104 121.645 120.400 0.236 0.000 2.144 206 D HA -0.082 4.559 4.640 0.001 0.000 0.199 206 D C 2.126 178.564 176.300 0.230 0.000 0.984 206 D CA 1.568 55.724 54.000 0.260 0.000 0.834 206 D CB -0.463 40.541 40.800 0.339 0.000 0.955 206 D HN 0.625 nan 8.370 nan 0.000 0.465 207 E N 0.131 120.473 120.200 0.237 0.000 2.106 207 E HA -0.121 4.230 4.350 0.001 0.000 0.192 207 E C 1.779 178.497 176.600 0.197 0.000 0.984 207 E CA 0.425 56.936 56.400 0.184 0.000 0.806 207 E CB -0.212 29.595 29.700 0.178 0.000 0.750 207 E HN 0.393 nan 8.360 nan 0.000 0.458 208 W N 1.339 122.684 121.300 0.075 0.000 2.335 208 W HA -0.214 4.446 4.660 0.001 0.000 0.311 208 W C 1.981 178.546 176.519 0.077 0.000 1.213 208 W CA 2.212 59.591 57.345 0.058 0.000 1.274 208 W CB -0.485 28.993 29.460 0.030 0.000 1.148 208 W HN 0.179 nan 8.180 nan 0.000 0.498 209 S N 0.586 116.505 115.700 0.364 0.000 2.436 209 S HA 0.023 4.494 4.470 0.001 0.000 0.228 209 S C 2.052 176.789 174.600 0.228 0.000 1.014 209 S CA 0.971 59.378 58.200 0.344 0.000 0.950 209 S CB -0.722 62.709 63.200 0.385 0.000 0.784 209 S HN 0.226 nan 8.310 nan 0.000 0.504 210 A N 2.106 125.012 122.820 0.145 0.000 1.930 210 A HA 0.262 4.583 4.320 0.001 0.000 0.217 210 A C 2.353 179.944 177.584 0.013 0.000 1.175 210 A CA 1.365 53.453 52.037 0.084 0.000 0.627 210 A CB -1.660 17.382 19.000 0.069 0.000 0.815 210 A HN 0.599 nan 8.150 nan 0.000 0.443 211 G N -0.460 108.297 108.800 -0.073 0.000 2.422 211 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 211 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 211 G C 1.495 176.262 174.900 -0.222 0.000 1.146 211 G CA 1.274 46.262 45.100 -0.186 0.000 0.769 211 G HN 0.312 nan 8.290 nan 0.000 0.547 212 V N 0.702 120.461 119.914 -0.259 0.000 2.295 212 V HA -0.185 3.936 4.120 0.001 0.000 0.246 212 V C 2.700 178.786 176.094 -0.013 0.000 1.049 212 V CA 2.115 64.275 62.300 -0.234 0.000 1.024 212 V CB -0.391 31.305 31.823 -0.213 0.000 0.648 212 V HN 0.424 nan 8.190 nan 0.000 0.447 213 M N -0.940 118.762 119.600 0.169 0.000 2.086 213 M HA -0.238 4.242 4.480 0.001 0.000 0.261 213 M C 2.255 178.600 176.300 0.076 0.000 1.067 213 M CA 2.201 57.646 55.300 0.241 0.000 1.116 213 M CB -0.185 32.541 32.600 0.211 0.000 1.348 213 M HN 0.378 nan 8.290 nan 0.000 0.407 214 M N -0.999 118.612 119.600 0.018 0.000 2.108 214 M HA -0.284 4.197 4.480 0.001 0.000 0.261 214 M C 2.044 178.350 176.300 0.010 0.000 1.066 214 M CA 1.875 57.157 55.300 -0.029 0.000 1.107 214 M CB -0.474 32.072 32.600 -0.091 0.000 1.356 214 M HN 0.354 nan 8.290 nan 0.000 0.406 215 Y N 0.700 120.954 120.300 -0.077 0.000 2.165 215 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 215 Y C 2.225 178.114 175.900 -0.018 0.000 1.155 215 Y CA 2.257 60.365 58.100 0.013 0.000 1.164 215 Y CB -0.513 37.821 38.460 -0.211 0.000 0.978 215 Y HN 0.290 nan 8.280 nan 0.000 0.513 216 V N -1.890 118.105 119.914 0.135 0.000 2.788 216 V HA -0.133 3.987 4.120 0.001 0.000 0.251 216 V C 2.003 178.096 176.094 -0.002 0.000 1.068 216 V CA 1.486 63.811 62.300 0.041 0.000 1.090 216 V CB -0.809 31.049 31.823 0.057 0.000 0.710 216 V HN 0.402 nan 8.190 nan 0.000 0.467 217 L N -0.191 121.025 121.223 -0.011 0.000 2.131 217 L HA -0.033 4.308 4.340 0.001 0.000 0.210 217 L C 2.444 179.326 176.870 0.020 0.000 1.092 217 L CA 1.580 56.410 54.840 -0.016 0.000 0.759 217 L CB -0.408 41.510 42.059 -0.235 0.000 0.903 217 L HN 0.317 nan 8.230 nan 0.000 0.435 218 L N -1.124 120.007 121.223 -0.153 0.000 2.567 218 L HA -0.018 4.322 4.340 0.001 0.000 0.225 218 L C 1.748 178.251 176.870 -0.610 0.000 1.119 218 L CA 0.092 54.731 54.840 -0.336 0.000 0.871 218 L CB -0.033 41.756 42.059 -0.450 0.000 1.036 218 L HN 0.541 nan 8.230 nan 0.000 0.459 219 C N -4.898 114.070 119.300 -0.553 0.000 4.259 219 C HA 0.605 5.066 4.460 0.001 0.000 0.404 219 C C 1.514 176.275 174.990 -0.383 0.000 1.673 219 C CA 0.028 58.662 59.018 -0.639 0.000 2.002 219 C CB 0.431 27.559 27.740 -1.019 0.000 3.094 219 C HN 0.532 nan 8.230 nan 0.000 0.681 220 G N 0.799 109.460 108.800 -0.232 0.000 2.175 220 G HA2 -0.112 3.849 3.960 0.001 0.000 0.244 220 G HA3 -0.112 3.849 3.960 0.001 0.000 0.244 220 G C -0.325 174.619 174.900 0.072 0.000 0.982 220 G CA 0.921 46.002 45.100 -0.033 0.000 0.641 220 G HN 1.715 nan 8.290 nan 0.000 0.527 221 Y N -1.834 118.502 120.300 0.061 0.000 2.597 221 Y HA 0.822 5.373 4.550 0.001 0.000 0.340 221 Y C -2.898 173.038 175.900 0.060 0.000 1.097 221 Y CA -2.983 55.138 58.100 0.034 0.000 1.037 221 Y CB 0.812 39.300 38.460 0.046 0.000 1.305 221 Y HN 0.073 nan 8.280 nan 0.000 0.463 222 P HA 0.242 nan 4.420 nan 0.000 0.279 222 P C -2.290 174.837 177.300 -0.289 0.000 1.252 222 P CA -1.884 61.084 63.100 -0.221 0.000 0.811 222 P CB 1.490 32.819 31.700 -0.618 0.000 1.035 223 P HA -0.000 nan 4.420 nan 0.000 0.223 223 P C -0.260 176.418 177.300 -1.037 0.000 1.151 223 P CA 1.231 63.479 63.100 -1.420 0.000 0.787 223 P CB 0.039 30.462 31.700 -2.128 0.000 0.788 224 F N 0.770 120.579 119.950 -0.235 0.000 2.686 224 F HA 0.274 4.801 4.527 0.001 0.000 0.365 224 F C 0.392 176.231 175.800 0.066 0.000 1.196 224 F CA -0.822 57.151 58.000 -0.044 0.000 1.198 224 F CB 0.794 39.805 39.000 0.018 0.000 1.454 224 F HN -0.207 nan 8.300 nan 0.000 0.539 225 S N 1.397 117.199 115.700 0.170 0.000 2.472 225 S HA 0.973 5.444 4.470 0.001 0.000 0.303 225 S C -0.537 174.170 174.600 0.179 0.000 1.099 225 S CA -0.535 57.806 58.200 0.236 0.000 1.077 225 S CB 2.170 65.448 63.200 0.129 0.000 1.031 225 S HN 0.683 nan 8.310 nan 0.000 0.487 226 A N 2.828 125.766 122.820 0.196 0.000 2.587 226 A HA 0.831 5.152 4.320 0.001 0.000 0.293 226 A C -2.423 175.226 177.584 0.107 0.000 1.087 226 A CA -1.677 50.431 52.037 0.118 0.000 0.692 226 A CB 0.304 19.361 19.000 0.095 0.000 1.291 226 A HN 0.571 nan 8.150 nan 0.000 0.407 227 P HA -0.091 nan 4.420 nan 0.000 0.217 227 P C 0.826 178.151 177.300 0.042 0.000 1.148 227 P CA 2.277 65.412 63.100 0.058 0.000 0.828 227 P CB 0.033 31.758 31.700 0.041 0.000 0.783 228 T N -4.429 110.141 114.554 0.027 0.000 2.927 228 T HA 0.395 4.745 4.350 0.001 0.000 0.286 228 T C -0.135 174.550 174.700 -0.024 0.000 1.040 228 T CA -0.993 61.107 62.100 0.001 0.000 1.010 228 T CB 1.505 70.373 68.868 0.000 0.000 1.177 228 T HN -0.309 nan 8.240 nan 0.000 0.546 232 V N 0.167 120.102 119.914 0.035 0.000 2.490 232 V HA -0.216 3.904 4.120 0.001 0.000 0.250 232 V C 2.145 178.239 176.094 0.001 0.000 1.061 232 V CA 1.539 63.883 62.300 0.073 0.000 1.064 232 V CB -0.503 31.383 31.823 0.105 0.000 0.670 232 V HN 0.142 nan 8.190 nan 0.000 0.461 233 M N 0.319 119.893 119.600 -0.043 0.000 2.080 233 M HA -0.073 4.407 4.480 0.001 0.000 0.260 233 M C 2.319 178.563 176.300 -0.093 0.000 1.068 233 M CA 1.967 57.215 55.300 -0.087 0.000 1.109 233 M CB -1.367 31.187 32.600 -0.076 0.000 1.342 233 M HN 0.408 nan 8.290 nan 0.000 0.405 234 L N -0.494 120.699 121.223 -0.050 0.000 2.083 234 L HA -0.205 4.135 4.340 0.001 0.000 0.209 234 L C 2.555 179.409 176.870 -0.027 0.000 1.083 234 L CA 1.123 55.940 54.840 -0.038 0.000 0.752 234 L CB -0.633 41.418 42.059 -0.014 0.000 0.899 234 L HN 0.319 nan 8.230 nan 0.000 0.433 235 K N 0.222 120.627 120.400 0.010 0.000 2.103 235 K HA -0.077 4.244 4.320 0.001 0.000 0.204 235 K C 2.117 178.674 176.600 -0.071 0.000 1.052 235 K CA 1.143 57.484 56.287 0.090 0.000 0.945 235 K CB -0.120 32.523 32.500 0.237 0.000 0.722 235 K HN 0.237 nan 8.250 nan 0.000 0.443 236 I N 0.824 121.182 120.570 -0.355 0.000 2.208 236 I HA -0.307 3.864 4.170 0.001 0.000 0.245 236 I C 2.425 178.279 176.117 -0.437 0.000 1.097 236 I CA 1.369 62.225 61.300 -0.740 0.000 1.363 236 I CB -0.178 37.479 38.000 -0.572 0.000 1.051 236 I HN 0.117 nan 8.210 nan 0.000 0.413 237 R N 0.188 120.533 120.500 -0.259 0.000 2.075 237 R HA -0.147 4.194 4.340 0.001 0.000 0.232 237 R C 2.309 178.551 176.300 -0.097 0.000 1.126 237 R CA 0.995 56.986 56.100 -0.181 0.000 0.963 237 R CB -0.252 29.970 30.300 -0.131 0.000 0.858 237 R HN 0.309 nan 8.270 nan 0.000 0.435 238 E N -0.406 119.769 120.200 -0.042 0.000 2.048 238 E HA -0.207 4.143 4.350 0.001 0.000 0.202 238 E C 1.347 177.996 176.600 0.081 0.000 1.021 238 E CA 1.890 58.308 56.400 0.031 0.000 0.825 238 E CB -0.199 29.548 29.700 0.078 0.000 0.756 238 E HN 0.590 nan 8.360 nan 0.000 0.454 239 G N -0.088 108.803 108.800 0.151 0.000 2.175 239 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 239 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 239 G C 0.445 175.676 174.900 0.552 0.000 0.982 239 G CA 0.688 45.987 45.100 0.331 0.000 0.641 239 G HN 0.362 nan 8.290 nan 0.000 0.527 240 T N 0.778 115.615 114.554 0.470 0.000 2.829 240 T HA 0.723 5.074 4.350 0.001 0.000 0.282 240 T C -0.391 174.442 174.700 0.221 0.000 0.990 240 T CA 0.190 62.434 62.100 0.239 0.000 1.028 240 T CB 0.618 69.538 68.868 0.087 0.000 0.951 240 T HN 1.098 nan 8.240 nan 0.000 0.460 241 F N 0.737 120.571 119.950 -0.194 0.000 2.711 241 F HA 0.825 5.352 4.527 0.001 0.000 0.313 241 F C -0.474 175.077 175.800 -0.415 0.000 1.141 241 F CA -1.127 56.601 58.000 -0.453 0.000 0.941 241 F CB 1.186 39.631 39.000 -0.925 0.000 1.349 241 F HN 0.535 nan 8.300 nan 0.000 0.464 242 T N -1.676 112.709 114.554 -0.281 0.000 2.901 242 T HA 0.669 5.020 4.350 0.001 0.000 0.293 242 T C -1.409 173.071 174.700 -0.367 0.000 1.084 242 T CA -0.655 61.257 62.100 -0.313 0.000 1.008 242 T CB 1.668 70.459 68.868 -0.128 0.000 1.170 242 T HN 0.528 nan 8.240 nan 0.000 0.509 243 F N 1.879 121.691 119.950 -0.229 0.000 2.329 243 F HA 0.403 4.930 4.527 0.001 0.000 0.362 243 F C -2.272 173.425 175.800 -0.171 0.000 1.113 243 F CA -2.270 55.365 58.000 -0.609 0.000 1.212 243 F CB 0.677 39.159 39.000 -0.862 0.000 1.509 243 F HN 0.300 nan 8.300 nan 0.000 0.546 244 P HA -0.019 nan 4.420 nan 0.000 0.262 244 P C 0.681 178.200 177.300 0.365 0.000 1.199 244 P CA 0.116 63.385 63.100 0.281 0.000 0.763 244 P CB 0.554 32.440 31.700 0.309 0.000 0.790 245 E N 4.963 125.303 120.200 0.232 0.000 2.268 245 E HA -0.231 4.120 4.350 0.001 0.000 0.195 245 E C 1.267 177.971 176.600 0.173 0.000 0.995 245 E CA 0.750 57.277 56.400 0.211 0.000 0.836 245 E CB -0.349 29.428 29.700 0.129 0.000 0.763 245 E HN 0.476 nan 8.360 nan 0.000 0.491 246 K N 0.486 120.977 120.400 0.151 0.000 2.442 246 K HA -0.144 4.177 4.320 0.001 0.000 0.198 246 K C 0.639 177.298 176.600 0.099 0.000 1.044 246 K CA 1.573 57.922 56.287 0.105 0.000 0.948 246 K CB 0.193 32.744 32.500 0.085 0.000 0.762 246 K HN 0.119 nan 8.250 nan 0.000 0.472 247 D N -1.173 119.322 120.400 0.158 0.000 2.473 247 D HA 0.052 4.692 4.640 0.001 0.000 0.242 247 D C 0.522 176.686 176.300 -0.226 0.000 1.106 247 D CA 0.267 54.274 54.000 0.012 0.000 0.854 247 D CB 0.144 41.033 40.800 0.148 0.000 1.192 247 D HN 0.310 nan 8.370 nan 0.000 0.503 248 W N 0.747 122.056 121.300 0.015 0.000 2.870 248 W HA 0.232 4.893 4.660 0.001 0.000 0.358 248 W C 1.661 178.153 176.519 -0.044 0.000 1.043 248 W CA -0.387 56.940 57.345 -0.030 0.000 1.692 248 W CB 0.089 29.561 29.460 0.021 0.000 1.100 248 W HN -0.132 nan 8.180 nan 0.000 0.557 249 L N 1.553 122.859 121.223 0.140 0.000 2.013 249 L HA -0.180 4.160 4.340 0.001 0.000 0.212 249 L C 0.980 177.870 176.870 0.034 0.000 1.073 249 L CA 1.961 56.848 54.840 0.077 0.000 0.753 249 L CB -0.430 41.661 42.059 0.053 0.000 0.890 249 L HN -0.120 nan 8.230 nan 0.000 0.432 250 N N -0.916 117.783 118.700 -0.002 0.000 2.453 250 N HA 0.191 4.931 4.740 0.001 0.000 0.270 250 N C -0.866 174.617 175.510 -0.044 0.000 1.195 250 N CA -0.017 53.021 53.050 -0.020 0.000 0.902 250 N CB 0.452 38.922 38.487 -0.028 0.000 1.186 250 N HN 0.031 nan 8.380 nan 0.000 0.510 251 V N 0.819 120.712 119.914 -0.036 0.000 2.532 251 V HA 0.308 4.429 4.120 0.001 0.000 0.295 251 V C 0.630 176.727 176.094 0.004 0.000 1.041 251 V CA -1.102 61.170 62.300 -0.045 0.000 0.926 251 V CB 1.678 33.425 31.823 -0.127 0.000 0.992 251 V HN 0.339 nan 8.190 nan 0.000 0.457 252 S N 4.607 120.321 115.700 0.022 0.000 2.549 252 S HA 0.132 4.603 4.470 0.001 0.000 0.286 252 S C -1.735 172.846 174.600 -0.033 0.000 1.314 252 S CA -0.612 57.608 58.200 0.033 0.000 1.062 252 S CB 0.657 63.934 63.200 0.128 0.000 0.865 252 S HN 0.600 nan 8.310 nan 0.000 0.498 253 P HA -0.116 nan 4.420 nan 0.000 0.219 253 P C 1.226 178.491 177.300 -0.058 0.000 1.146 253 P CA 1.140 64.194 63.100 -0.078 0.000 0.808 253 P CB 0.010 31.686 31.700 -0.040 0.000 0.779 254 Q N -0.798 119.016 119.800 0.024 0.000 2.167 254 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 254 Q C 2.202 178.170 176.000 -0.053 0.000 0.970 254 Q CA 1.732 57.617 55.803 0.138 0.000 0.855 254 Q CB -1.089 27.800 28.738 0.251 0.000 0.911 254 Q HN 0.203 nan 8.270 nan 0.000 0.438 255 A N 0.750 123.345 122.820 -0.374 0.000 1.897 255 A HA -0.166 4.155 4.320 0.001 0.000 0.215 255 A C 1.840 179.102 177.584 -0.538 0.000 1.181 255 A CA 1.191 52.704 52.037 -0.872 0.000 0.620 255 A CB -0.276 18.243 19.000 -0.801 0.000 0.821 255 A HN 0.337 nan 8.150 nan 0.000 0.443 256 E N -0.323 119.618 120.200 -0.431 0.000 2.110 256 E HA -0.145 4.206 4.350 0.001 0.000 0.193 256 E C 2.200 178.593 176.600 -0.346 0.000 0.988 256 E CA 1.148 57.151 56.400 -0.662 0.000 0.804 256 E CB -0.202 28.924 29.700 -0.956 0.000 0.745 256 E HN 0.568 nan 8.360 nan 0.000 0.458 257 S N 0.872 116.446 115.700 -0.211 0.000 2.356 257 S HA -0.149 4.321 4.470 0.001 0.000 0.223 257 S C 1.971 176.497 174.600 -0.122 0.000 1.032 257 S CA 0.833 58.999 58.200 -0.058 0.000 1.005 257 S CB -0.099 63.168 63.200 0.112 0.000 0.867 257 S HN 0.172 nan 8.310 nan 0.000 0.449 258 L N 1.466 122.446 121.223 -0.406 0.000 2.093 258 L HA 0.186 4.526 4.340 0.001 0.000 0.208 258 L C 2.014 178.717 176.870 -0.279 0.000 1.085 258 L CA 1.507 55.993 54.840 -0.589 0.000 0.755 258 L CB -0.622 40.858 42.059 -0.965 0.000 0.904 258 L HN 0.402 nan 8.230 nan 0.000 0.435 259 I N -0.773 119.668 120.570 -0.215 0.000 2.226 259 I HA -0.314 3.857 4.170 0.001 0.000 0.245 259 I C 2.592 178.740 176.117 0.051 0.000 1.100 259 I CA 1.209 62.474 61.300 -0.059 0.000 1.374 259 I CB -0.307 37.757 38.000 0.107 0.000 1.057 259 I HN 0.235 nan 8.210 nan 0.000 0.413 260 R N 0.173 120.764 120.500 0.151 0.000 2.096 260 R HA -0.098 4.243 4.340 0.001 0.000 0.235 260 R C 2.452 178.818 176.300 0.110 0.000 1.127 260 R CA 0.962 57.183 56.100 0.202 0.000 0.968 260 R CB -0.196 30.200 30.300 0.160 0.000 0.861 260 R HN 0.302 nan 8.270 nan 0.000 0.440 261 R N 0.617 121.146 120.500 0.048 0.000 2.075 261 R HA -0.064 4.276 4.340 0.001 0.000 0.232 261 R C 2.307 178.642 176.300 0.059 0.000 1.126 261 R CA 1.090 57.224 56.100 0.056 0.000 0.963 261 R CB -0.530 29.796 30.300 0.044 0.000 0.858 261 R HN 0.262 nan 8.270 nan 0.000 0.435 262 L N 0.135 121.363 121.223 0.007 0.000 2.109 262 L HA -0.086 4.254 4.340 0.001 0.000 0.207 262 L C 1.232 178.079 176.870 -0.039 0.000 1.086 262 L CA 0.536 55.375 54.840 -0.003 0.000 0.760 262 L CB -0.173 41.850 42.059 -0.060 0.000 0.910 262 L HN 0.015 nan 8.230 nan 0.000 0.437 263 L N 0.015 121.152 121.223 -0.144 0.000 2.888 263 L HA 0.126 4.466 4.340 0.001 0.000 0.237 263 L C 0.259 177.220 176.870 0.151 0.000 1.288 263 L CA 0.499 55.127 54.840 -0.352 0.000 1.110 263 L CB -0.917 40.779 42.059 -0.604 0.000 1.441 263 L HN -0.006 nan 8.230 nan 0.000 0.474 264 T N -0.313 114.389 114.554 0.248 0.000 2.780 264 T HA 0.262 4.613 4.350 0.001 0.000 0.294 264 T C 1.588 176.512 174.700 0.374 0.000 0.949 264 T CA 0.268 62.533 62.100 0.275 0.000 1.074 264 T CB 1.398 70.374 68.868 0.179 0.000 0.910 264 T HN 0.414 nan 8.240 nan 0.000 0.501 265 K N 2.289 122.884 120.400 0.325 0.000 2.057 265 K HA 0.006 4.327 4.320 0.001 0.000 0.207 265 K C 1.524 178.199 176.600 0.125 0.000 1.049 265 K CA 1.383 57.816 56.287 0.242 0.000 0.931 265 K CB -0.493 32.106 32.500 0.165 0.000 0.714 265 K HN 0.604 nan 8.250 nan 0.000 0.440 266 S N 1.221 116.989 115.700 0.113 0.000 2.455 266 S HA 0.212 4.683 4.470 0.001 0.000 0.278 266 S C -1.625 173.027 174.600 0.086 0.000 1.216 266 S CA -1.328 56.916 58.200 0.074 0.000 1.055 266 S CB 1.184 64.422 63.200 0.062 0.000 0.939 266 S HN 0.313 nan 8.310 nan 0.000 0.494 267 P HA -0.091 nan 4.420 nan 0.000 0.221 267 P C 0.911 178.248 177.300 0.062 0.000 1.145 267 P CA 0.880 64.019 63.100 0.064 0.000 0.795 267 P CB 0.208 31.925 31.700 0.029 0.000 0.775 268 K N 0.119 120.550 120.400 0.052 0.000 2.098 268 K HA 0.009 4.330 4.320 0.001 0.000 0.203 268 K C 2.252 178.888 176.600 0.061 0.000 1.051 268 K CA 1.012 57.328 56.287 0.048 0.000 0.957 268 K CB -0.444 32.077 32.500 0.035 0.000 0.738 268 K HN 0.290 nan 8.250 nan 0.000 0.447 269 Q N 0.496 120.336 119.800 0.067 0.000 2.230 269 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 269 Q C 0.844 176.897 176.000 0.089 0.000 0.963 269 Q CA 0.314 56.161 55.803 0.072 0.000 0.866 269 Q CB 0.066 28.847 28.738 0.072 0.000 0.931 269 Q HN 0.157 nan 8.270 nan 0.000 0.452 270 R N 1.588 122.151 120.500 0.105 0.000 2.585 270 R HA 0.030 4.371 4.340 0.001 0.000 0.275 270 R C -0.216 176.150 176.300 0.111 0.000 1.018 270 R CA -0.045 56.129 56.100 0.124 0.000 1.072 270 R CB 0.200 30.593 30.300 0.156 0.000 0.953 270 R HN 0.130 nan 8.270 nan 0.000 0.419 271 I N 3.950 124.585 120.570 0.109 0.000 2.648 271 I HA -0.052 4.118 4.170 0.001 0.000 0.284 271 I C 0.591 176.776 176.117 0.114 0.000 1.153 271 I CA 0.393 61.758 61.300 0.107 0.000 1.426 271 I CB 0.884 38.947 38.000 0.105 0.000 1.381 271 I HN 0.785 nan 8.210 nan 0.000 0.571 272 T N 2.406 117.028 114.554 0.113 0.000 2.868 272 T HA 0.160 4.511 4.350 0.001 0.000 0.292 272 T C 1.128 175.888 174.700 0.101 0.000 1.028 272 T CA -0.508 61.664 62.100 0.120 0.000 1.059 272 T CB 1.511 70.453 68.868 0.123 0.000 0.991 272 T HN 0.657 nan 8.240 nan 0.000 0.531 273 S N 0.657 116.400 115.700 0.072 0.000 2.370 273 S HA -0.098 4.372 4.470 0.001 0.000 0.226 273 S C 1.836 176.461 174.600 0.042 0.000 1.033 273 S CA 1.108 59.328 58.200 0.034 0.000 1.011 273 S CB -0.643 62.523 63.200 -0.057 0.000 0.852 273 S HN 0.647 nan 8.310 nan 0.000 0.457 274 L N 1.553 122.805 121.223 0.049 0.000 2.131 274 L HA -0.099 4.242 4.340 0.001 0.000 0.210 274 L C 2.265 179.178 176.870 0.072 0.000 1.092 274 L CA 1.657 56.529 54.840 0.054 0.000 0.759 274 L CB -0.464 41.634 42.059 0.064 0.000 0.903 274 L HN 0.265 nan 8.230 nan 0.000 0.435 275 Q N -1.195 118.660 119.800 0.091 0.000 2.123 275 Q HA -0.090 4.251 4.340 0.001 0.000 0.199 275 Q C 2.222 178.315 176.000 0.155 0.000 0.966 275 Q CA 1.357 57.228 55.803 0.112 0.000 0.845 275 Q CB -0.247 28.558 28.738 0.112 0.000 0.907 275 Q HN 0.666 nan 8.270 nan 0.000 0.439 276 A N 0.432 123.350 122.820 0.163 0.000 2.014 276 A HA -0.081 4.240 4.320 0.001 0.000 0.218 276 A C 1.891 179.673 177.584 0.331 0.000 1.163 276 A CA 0.674 52.862 52.037 0.252 0.000 0.652 276 A CB -0.437 18.688 19.000 0.208 0.000 0.808 276 A HN 0.299 nan 8.150 nan 0.000 0.449 277 L N -1.000 120.291 121.223 0.113 0.000 2.353 277 L HA -0.126 4.214 4.340 0.001 0.000 0.220 277 L C 1.941 178.856 176.870 0.073 0.000 1.133 277 L CA 1.056 55.849 54.840 -0.078 0.000 0.798 277 L CB -0.246 41.742 42.059 -0.118 0.000 0.922 277 L HN 0.294 nan 8.230 nan 0.000 0.445 278 E N -1.824 118.482 120.200 0.177 0.000 2.474 278 E HA -0.001 4.350 4.350 0.001 0.000 0.195 278 E C 0.260 177.016 176.600 0.259 0.000 1.039 278 E CA -0.112 56.397 56.400 0.182 0.000 0.881 278 E CB 0.037 29.810 29.700 0.122 0.000 0.970 278 E HN 0.331 nan 8.360 nan 0.000 0.486 279 H N 0.587 119.839 119.070 0.303 0.000 2.790 279 H HA 0.003 4.560 4.556 0.001 0.000 0.358 279 H C 0.536 176.019 175.328 0.257 0.000 1.103 279 H CA 0.308 56.515 56.048 0.265 0.000 1.426 279 H CB 0.801 30.729 29.762 0.276 0.000 1.424 279 H HN 0.036 nan 8.280 nan 0.000 0.599 280 E N 3.360 123.384 120.200 -0.292 0.000 2.351 280 E HA 0.002 4.353 4.350 0.001 0.000 0.236 280 E C 0.427 177.072 176.600 0.074 0.000 1.341 280 E CA -0.265 56.081 56.400 -0.091 0.000 1.579 280 E CB -0.179 29.432 29.700 -0.148 0.000 1.393 280 E HN 0.753 nan 8.360 nan 0.000 0.438 281 W N -0.137 121.201 121.300 0.065 0.000 2.792 281 W HA 0.318 4.979 4.660 0.001 0.000 0.262 281 W C 0.476 176.891 176.519 -0.173 0.000 1.212 281 W CA -0.253 57.054 57.345 -0.062 0.000 1.433 281 W CB 0.107 29.483 29.460 -0.140 0.000 1.004 281 W HN 0.159 nan 8.180 nan 0.000 0.608 282 F N 0.963 120.975 119.950 0.104 0.000 2.456 282 F HA 0.012 4.540 4.527 0.001 0.000 0.298 282 F C 2.277 178.024 175.800 -0.089 0.000 1.104 282 F CA 1.552 59.490 58.000 -0.104 0.000 1.435 282 F CB -0.421 38.584 39.000 0.008 0.000 1.078 282 F HN -0.062 nan 8.300 nan 0.000 0.546 283 E N 0.571 120.842 120.200 0.118 0.000 2.051 283 E HA -0.128 4.223 4.350 0.001 0.000 0.189 283 E C 2.153 178.749 176.600 -0.007 0.000 0.979 283 E CA 0.719 57.150 56.400 0.050 0.000 0.803 283 E CB 0.168 29.898 29.700 0.050 0.000 0.761 283 E HN -0.025 nan 8.360 nan 0.000 0.451 284 K N 0.284 120.671 120.400 -0.023 0.000 2.097 284 K HA -0.123 4.198 4.320 0.001 0.000 0.206 284 K C 2.043 178.582 176.600 -0.102 0.000 1.049 284 K CA 1.128 57.390 56.287 -0.041 0.000 0.933 284 K CB -0.017 32.484 32.500 0.001 0.000 0.717 284 K HN 0.231 nan 8.250 nan 0.000 0.442 285 Q N -0.707 118.964 119.800 -0.216 0.000 2.349 285 Q HA 0.087 4.427 4.340 0.001 0.000 0.209 285 Q C 1.436 177.329 176.000 -0.178 0.000 0.920 285 Q CA 0.541 56.176 55.803 -0.280 0.000 0.901 285 Q CB 0.344 28.710 28.738 -0.620 0.000 1.021 285 Q HN 0.105 nan 8.270 nan 0.000 0.519 286 L N -0.163 120.988 121.223 -0.121 0.000 2.858 286 L HA 0.249 4.589 4.340 0.001 0.000 0.251 286 L C 0.543 177.395 176.870 -0.030 0.000 1.149 286 L CA 0.308 55.111 54.840 -0.062 0.000 0.955 286 L CB 0.677 42.723 42.059 -0.022 0.000 1.289 286 L HN -0.144 nan 8.230 nan 0.000 0.542 287 S N 0.000 115.684 115.700 -0.027 0.000 2.498 287 S HA 0.000 4.471 4.470 0.001 0.000 0.327 287 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 287 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517