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 1pz1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EYTSIADTGI EASRIGLGTW AIGGTXWGGT DEKTSIETIR AALDQGITLI DATA SEQUENCE DTAPAYGFGQ SEEIVGKAIK EYXKRDQVIL ATKTALDWKN NQLFRHANRA DATA SEQUENCE RIVEEVENSL KRLQTDYIDL YQVHWPDPLV PIEETAEVXK ELYDAGKIRA DATA SEQUENCE IGVSNFSIEQ XDTFRAVAPL HTIQPPYNLF EREXEESVLP YAKDNKITTL DATA SEQUENCE LYGSLCRGLL TGKXTEEYTF EGDDLRNHDP KFQKPRFKEY LSAVNQLDKL DATA SEQUENCE AKTRYGKSVI HLAVRWILDQ PGADIALWGA RKPGQLEALS EITGWTLNSE DATA SEQUENCE DQKDINTILE NTISDPVGPE FXAPPTREEI PG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.312 176.600 -0.481 0.000 1.382 2 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 2 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 3 Y N -0.255 120.044 120.300 -0.002 0.000 2.512 3 Y HA 0.709 5.395 4.550 0.227 0.000 0.348 3 Y C 0.158 176.055 175.900 -0.005 0.000 0.990 3 Y CA -0.616 57.483 58.100 -0.001 0.000 1.033 3 Y CB 2.675 41.136 38.460 0.002 0.000 1.259 3 Y HN 0.432 nan 8.280 nan 0.000 0.461 4 T N 0.286 114.924 114.554 0.139 0.000 2.865 4 T HA 0.641 5.127 4.350 0.227 0.000 0.294 4 T C -1.017 173.724 174.700 0.068 0.000 1.119 4 T CA -0.589 61.555 62.100 0.073 0.000 1.007 4 T CB 1.104 69.988 68.868 0.027 0.000 1.225 4 T HN 0.555 nan 8.240 nan 0.000 0.515 5 S N 1.302 117.026 115.700 0.039 0.000 2.608 5 S HA 0.600 5.206 4.470 0.227 0.000 0.291 5 S C -0.224 174.387 174.600 0.018 0.000 1.146 5 S CA -0.662 57.554 58.200 0.028 0.000 1.043 5 S CB 0.703 63.913 63.200 0.017 0.000 1.037 5 S HN 0.571 nan 8.310 nan 0.000 0.520 6 I N 3.014 123.591 120.570 0.012 0.000 2.282 6 I HA 0.345 4.651 4.170 0.227 0.000 0.290 6 I C 0.939 177.055 176.117 -0.002 0.000 1.090 6 I CA -0.167 61.137 61.300 0.006 0.000 1.231 6 I CB -0.370 37.632 38.000 0.002 0.000 1.434 6 I HN 0.940 nan 8.210 nan 0.000 0.487 7 A N 6.209 129.038 122.820 0.015 0.000 5.318 7 A HA -0.322 4.134 4.320 0.227 0.000 0.329 7 A C 0.943 178.537 177.584 0.017 0.000 1.789 7 A CA 1.869 53.925 52.037 0.031 0.000 0.711 7 A CB -1.057 17.996 19.000 0.089 0.000 1.398 7 A HN 0.877 nan 8.150 nan 0.000 0.392 8 D N -1.049 119.364 120.400 0.021 0.000 2.720 8 D HA 0.230 5.006 4.640 0.227 0.000 0.285 8 D C 0.876 177.166 176.300 -0.018 0.000 1.359 8 D CA 1.149 55.156 54.000 0.011 0.000 0.818 8 D CB -0.837 39.984 40.800 0.035 0.000 1.108 8 D HN 1.000 nan 8.370 nan 0.000 0.474 9 T N -4.138 110.374 114.554 -0.069 0.000 3.067 9 T HA 0.307 4.793 4.350 0.227 0.000 0.257 9 T C 1.781 176.456 174.700 -0.042 0.000 1.105 9 T CA 0.973 63.016 62.100 -0.095 0.000 1.104 9 T CB 0.012 68.772 68.868 -0.179 0.000 0.925 9 T HN 0.398 nan 8.240 nan 0.000 0.498 10 G N 1.248 110.033 108.800 -0.026 0.000 2.194 10 G HA2 -0.172 3.924 3.960 0.227 0.000 0.236 10 G HA3 -0.172 3.924 3.960 0.227 0.000 0.236 10 G C 0.012 174.906 174.900 -0.009 0.000 0.987 10 G CA -0.027 45.064 45.100 -0.015 0.000 0.635 10 G HN 0.651 nan 8.290 nan 0.000 0.520 11 I N 1.212 121.777 120.570 -0.008 0.000 2.428 11 I HA 0.479 4.785 4.170 0.227 0.000 0.289 11 I C 0.409 176.538 176.117 0.021 0.000 1.019 11 I CA -0.343 60.963 61.300 0.009 0.000 1.351 11 I CB 1.247 39.256 38.000 0.016 0.000 1.412 11 I HN 0.094 nan 8.210 nan 0.000 0.513 12 E N 4.098 124.318 120.200 0.034 0.000 2.227 12 E HA 0.816 5.302 4.350 0.227 0.000 0.268 12 E C -1.064 175.596 176.600 0.100 0.000 0.907 12 E CA -0.824 55.610 56.400 0.058 0.000 0.786 12 E CB 2.449 32.171 29.700 0.038 0.000 1.191 12 E HN 0.713 nan 8.360 nan 0.000 0.411 13 A N 1.112 124.019 122.820 0.145 0.000 2.606 13 A HA 0.540 4.997 4.320 0.227 0.000 0.293 13 A C -0.768 176.920 177.584 0.172 0.000 1.082 13 A CA -0.881 51.256 52.037 0.167 0.000 0.685 13 A CB 1.347 20.398 19.000 0.086 0.000 1.284 13 A HN 0.596 nan 8.150 nan 0.000 0.408 14 S N 0.418 116.164 115.700 0.076 0.000 2.562 14 S HA 0.244 4.851 4.470 0.227 0.000 0.281 14 S C 0.647 175.166 174.600 -0.135 0.000 1.333 14 S CA -0.358 57.706 58.200 -0.226 0.000 1.052 14 S CB 0.632 63.679 63.200 -0.255 0.000 0.884 14 S HN 0.679 nan 8.310 nan 0.000 0.506 15 R N 0.709 121.102 120.500 -0.178 0.000 2.357 15 R HA 0.213 4.689 4.340 0.227 0.000 0.202 15 R C -0.144 176.131 176.300 -0.040 0.000 1.047 15 R CA 0.653 56.702 56.100 -0.084 0.000 1.034 15 R CB -0.397 29.851 30.300 -0.087 0.000 0.875 15 R HN 0.639 nan 8.270 nan 0.000 0.473 16 I N 0.145 120.685 120.570 -0.051 0.000 2.447 16 I HA 0.309 4.616 4.170 0.227 0.000 0.287 16 I C 0.122 176.237 176.117 -0.002 0.000 1.023 16 I CA -0.730 60.580 61.300 0.016 0.000 1.083 16 I CB 2.125 40.142 38.000 0.029 0.000 1.245 16 I HN -0.062 nan 8.210 nan 0.000 0.434 17 G N 5.316 114.141 108.800 0.042 0.000 2.473 17 G HA2 0.624 4.721 3.960 0.227 0.000 0.321 17 G HA3 0.624 4.721 3.960 0.227 0.000 0.321 17 G C -1.516 173.409 174.900 0.041 0.000 1.200 17 G CA -0.627 44.488 45.100 0.025 0.000 0.963 17 G HN 0.413 nan 8.290 nan 0.000 0.483 18 L N 1.664 122.888 121.223 0.002 0.000 2.276 18 L HA 0.711 5.188 4.340 0.227 0.000 0.286 18 L C 0.701 177.590 176.870 0.031 0.000 1.061 18 L CA -0.243 54.594 54.840 -0.005 0.000 0.807 18 L CB 0.850 42.872 42.059 -0.060 0.000 1.177 18 L HN 0.566 nan 8.230 nan 0.000 0.429 19 G N 1.943 110.780 108.800 0.062 0.000 2.425 19 G HA2 0.470 4.567 3.960 0.227 0.000 0.302 19 G HA3 0.470 4.567 3.960 0.227 0.000 0.302 19 G C 0.090 174.993 174.900 0.004 0.000 1.159 19 G CA 0.195 45.328 45.100 0.056 0.000 0.865 19 G HN 0.792 nan 8.290 nan 0.000 0.515 20 T N -2.327 112.230 114.554 0.005 0.000 3.442 20 T HA 0.038 4.525 4.350 0.227 0.000 0.295 20 T C 0.839 175.472 174.700 -0.112 0.000 1.007 20 T CA -0.415 61.667 62.100 -0.031 0.000 0.962 20 T CB -0.105 68.787 68.868 0.040 0.000 1.187 20 T HN 0.521 nan 8.240 nan 0.000 0.490 21 W N 2.661 123.619 121.300 -0.570 0.000 2.378 21 W HA 0.206 4.993 4.660 0.211 0.000 0.313 21 W C 2.210 178.255 176.519 -0.789 0.000 1.197 21 W CA 1.239 58.005 57.345 -0.966 0.000 1.304 21 W CB -0.912 28.042 29.460 -0.842 0.000 1.148 21 W HN 0.461 nan 8.180 nan 0.000 0.494 22 A N 0.277 122.530 122.820 -0.946 0.000 1.933 22 A HA -0.165 4.292 4.320 0.227 0.000 0.218 22 A C 2.144 179.493 177.584 -0.392 0.000 1.175 22 A CA 1.753 53.156 52.037 -1.057 0.000 0.628 22 A CB -1.093 17.202 19.000 -1.176 0.000 0.814 22 A HN 0.290 nan 8.150 nan 0.000 0.444 23 I N -0.090 120.325 120.570 -0.259 0.000 2.502 23 I HA -0.244 4.062 4.170 0.227 0.000 0.258 23 I C 2.340 178.429 176.117 -0.046 0.000 1.172 23 I CA 1.000 62.232 61.300 -0.113 0.000 1.430 23 I CB -0.262 37.695 38.000 -0.071 0.000 1.086 23 I HN 0.435 nan 8.210 nan 0.000 0.440 24 G N -0.596 108.186 108.800 -0.031 0.000 2.623 24 G HA2 0.177 4.274 3.960 0.227 0.000 0.214 24 G HA3 0.177 4.274 3.960 0.227 0.000 0.214 24 G C 1.396 176.318 174.900 0.037 0.000 1.138 24 G CA 0.720 45.852 45.100 0.053 0.000 0.794 24 G HN 0.528 nan 8.290 nan 0.000 0.535 25 G N -0.280 108.524 108.800 0.007 0.000 3.206 25 G HA2 -0.311 3.786 3.960 0.227 0.000 0.217 25 G HA3 -0.311 3.786 3.960 0.227 0.000 0.217 25 G C 1.086 176.028 174.900 0.071 0.000 1.350 25 G CA 1.067 46.191 45.100 0.041 0.000 0.836 25 G HN 1.386 nan 8.290 nan 0.000 0.548 29 G N 0.492 109.332 108.800 0.067 0.000 2.157 29 G HA2 0.328 4.424 3.960 0.227 0.000 0.239 29 G HA3 0.328 4.424 3.960 0.227 0.000 0.239 29 G C 0.599 175.538 174.900 0.064 0.000 0.982 29 G CA 0.399 45.535 45.100 0.059 0.000 0.650 29 G HN 1.323 nan 8.290 nan 0.000 0.527 30 G N -2.621 106.220 108.800 0.069 0.000 2.515 30 G HA2 0.555 4.652 3.960 0.227 0.000 0.686 30 G HA3 0.555 4.652 3.960 0.227 0.000 0.686 30 G C -0.518 174.407 174.900 0.042 0.000 1.274 30 G CA 0.691 45.823 45.100 0.052 0.000 0.874 30 G HN 1.985 nan 8.290 nan 0.000 0.631 31 T N -0.622 113.951 114.554 0.032 0.000 2.841 31 T HA 0.661 5.148 4.350 0.227 0.000 0.296 31 T C -2.052 172.659 174.700 0.019 0.000 1.166 31 T CA 0.076 62.187 62.100 0.018 0.000 1.007 31 T CB 2.201 71.075 68.868 0.009 0.000 1.253 31 T HN 0.927 nan 8.240 nan 0.000 0.511 32 D N 1.217 121.625 120.400 0.012 0.000 2.696 32 D HA 0.264 5.040 4.640 0.227 0.000 0.251 32 D C 0.673 176.978 176.300 0.009 0.000 1.188 32 D CA -0.311 53.696 54.000 0.013 0.000 0.876 32 D CB 2.332 43.139 40.800 0.012 0.000 1.334 32 D HN 0.733 nan 8.370 nan 0.000 0.540 33 E N 3.420 123.628 120.200 0.013 0.000 2.023 33 E HA -0.227 4.260 4.350 0.227 0.000 0.196 33 E C 1.537 178.141 176.600 0.006 0.000 1.003 33 E CA 1.098 57.505 56.400 0.011 0.000 0.809 33 E CB 0.278 29.988 29.700 0.016 0.000 0.755 33 E HN 0.433 nan 8.360 nan 0.000 0.449 34 K N -0.444 119.960 120.400 0.008 0.000 2.063 34 K HA -0.144 4.312 4.320 0.227 0.000 0.208 34 K C 2.039 178.639 176.600 0.000 0.000 1.048 34 K CA 1.952 58.242 56.287 0.005 0.000 0.928 34 K CB -0.099 32.406 32.500 0.007 0.000 0.713 34 K HN 0.099 nan 8.250 nan 0.000 0.442 35 T N 0.132 114.686 114.554 0.000 0.000 2.867 35 T HA -0.049 4.438 4.350 0.227 0.000 0.268 35 T C 1.880 176.573 174.700 -0.012 0.000 1.057 35 T CA 1.305 63.403 62.100 -0.004 0.000 1.136 35 T CB -0.065 68.803 68.868 0.000 0.000 0.874 35 T HN 0.201 nan 8.240 nan 0.000 0.466 36 S N 1.067 116.760 115.700 -0.012 0.000 2.368 36 S HA 0.065 4.672 4.470 0.227 0.000 0.224 36 S C 1.998 176.582 174.600 -0.026 0.000 1.029 36 S CA 0.734 58.922 58.200 -0.021 0.000 0.988 36 S CB -0.298 62.893 63.200 -0.016 0.000 0.838 36 S HN 0.439 nan 8.310 nan 0.000 0.462 37 I N 1.358 121.917 120.570 -0.018 0.000 2.315 37 I HA -0.155 4.151 4.170 0.227 0.000 0.248 37 I C 2.397 178.496 176.117 -0.031 0.000 1.117 37 I CA 1.153 62.440 61.300 -0.023 0.000 1.404 37 I CB -0.347 37.647 38.000 -0.010 0.000 1.071 37 I HN 0.302 nan 8.210 nan 0.000 0.419 38 E N 0.266 120.452 120.200 -0.024 0.000 2.153 38 E HA -0.170 4.317 4.350 0.227 0.000 0.194 38 E C 2.067 178.643 176.600 -0.040 0.000 0.988 38 E CA 1.619 58.003 56.400 -0.026 0.000 0.811 38 E CB -0.010 29.681 29.700 -0.015 0.000 0.746 38 E HN 0.449 nan 8.360 nan 0.000 0.466 39 T N 0.868 115.396 114.554 -0.044 0.000 2.777 39 T HA -0.069 4.417 4.350 0.227 0.000 0.266 39 T C 1.896 176.547 174.700 -0.083 0.000 1.040 39 T CA 0.729 62.793 62.100 -0.059 0.000 1.141 39 T CB -0.073 68.762 68.868 -0.055 0.000 0.868 39 T HN 0.118 nan 8.240 nan 0.000 0.444 40 I N 0.456 120.976 120.570 -0.082 0.000 2.394 40 I HA -0.116 4.190 4.170 0.227 0.000 0.251 40 I C 2.794 178.827 176.117 -0.141 0.000 1.136 40 I CA 0.827 62.062 61.300 -0.108 0.000 1.425 40 I CB -0.190 37.753 38.000 -0.096 0.000 1.079 40 I HN 0.032 nan 8.210 nan 0.000 0.425 41 R N 0.915 121.344 120.500 -0.118 0.000 2.066 41 R HA -0.072 4.404 4.340 0.227 0.000 0.232 41 R C 2.378 178.616 176.300 -0.104 0.000 1.131 41 R CA 1.600 57.626 56.100 -0.123 0.000 0.955 41 R CB -0.864 29.398 30.300 -0.065 0.000 0.851 41 R HN 0.352 nan 8.270 nan 0.000 0.432 42 A N 1.129 123.899 122.820 -0.083 0.000 1.902 42 A HA -0.094 4.362 4.320 0.227 0.000 0.217 42 A C 2.395 179.920 177.584 -0.098 0.000 1.181 42 A CA 1.905 53.898 52.037 -0.075 0.000 0.623 42 A CB -0.609 18.350 19.000 -0.068 0.000 0.818 42 A HN 0.357 nan 8.150 nan 0.000 0.443 43 A N -0.209 122.536 122.820 -0.125 0.000 1.883 43 A HA -0.080 4.376 4.320 0.227 0.000 0.217 43 A C 2.187 179.697 177.584 -0.123 0.000 1.186 43 A CA 1.564 53.515 52.037 -0.143 0.000 0.624 43 A CB -0.654 18.252 19.000 -0.156 0.000 0.822 43 A HN 0.479 nan 8.150 nan 0.000 0.444 44 L N -0.476 120.658 121.223 -0.147 0.000 2.046 44 L HA -0.184 4.293 4.340 0.227 0.000 0.208 44 L C 1.580 178.411 176.870 -0.064 0.000 1.077 44 L CA 1.434 56.180 54.840 -0.157 0.000 0.747 44 L CB -0.592 41.243 42.059 -0.373 0.000 0.896 44 L HN 0.310 nan 8.230 nan 0.000 0.432 45 D N -0.456 119.914 120.400 -0.049 0.000 2.378 45 D HA -0.102 4.675 4.640 0.227 0.000 0.227 45 D C 1.439 177.739 176.300 -0.000 0.000 1.012 45 D CA 0.770 54.773 54.000 0.004 0.000 0.905 45 D CB 0.134 40.939 40.800 0.009 0.000 0.895 45 D HN 0.474 nan 8.370 nan 0.000 0.532 46 Q N -0.880 118.904 119.800 -0.026 0.000 2.172 46 Q HA 0.331 4.808 4.340 0.227 0.000 0.217 46 Q C 0.803 176.792 176.000 -0.019 0.000 0.832 46 Q CA 0.003 55.790 55.803 -0.028 0.000 1.010 46 Q CB 1.369 30.071 28.738 -0.061 0.000 1.133 46 Q HN 0.201 nan 8.270 nan 0.000 0.489 47 G N 1.142 109.948 108.800 0.011 0.000 2.176 47 G HA2 -0.241 3.856 3.960 0.227 0.000 0.232 47 G HA3 -0.241 3.856 3.960 0.227 0.000 0.232 47 G C 0.173 175.087 174.900 0.023 0.000 0.986 47 G CA -0.433 44.696 45.100 0.049 0.000 0.643 47 G HN 0.333 nan 8.290 nan 0.000 0.522 48 I N 1.974 122.524 120.570 -0.032 0.000 2.441 48 I HA 0.361 4.667 4.170 0.227 0.000 0.287 48 I C 1.750 177.865 176.117 -0.004 0.000 1.049 48 I CA 0.759 62.029 61.300 -0.050 0.000 1.381 48 I CB 1.488 39.430 38.000 -0.098 0.000 1.409 48 I HN 0.269 nan 8.210 nan 0.000 0.523 49 T N 3.189 117.762 114.554 0.032 0.000 2.975 49 T HA 0.262 4.748 4.350 0.227 0.000 0.257 49 T C 0.090 174.812 174.700 0.036 0.000 1.003 49 T CA -0.185 61.951 62.100 0.060 0.000 0.932 49 T CB 0.179 69.130 68.868 0.138 0.000 1.087 49 T HN 0.372 nan 8.240 nan 0.000 0.512 50 L N 1.648 122.882 121.223 0.019 0.000 2.317 50 L HA 0.727 5.203 4.340 0.227 0.000 0.281 50 L C -1.494 175.376 176.870 0.001 0.000 1.024 50 L CA -1.306 53.544 54.840 0.017 0.000 0.810 50 L CB 1.352 43.425 42.059 0.024 0.000 1.240 50 L HN 0.193 nan 8.230 nan 0.000 0.427 51 I N 3.824 124.395 120.570 0.001 0.000 2.478 51 I HA 0.292 4.598 4.170 0.227 0.000 0.287 51 I C -1.305 174.818 176.117 0.010 0.000 1.042 51 I CA -0.550 60.748 61.300 -0.002 0.000 1.067 51 I CB 1.953 39.943 38.000 -0.017 0.000 1.233 51 I HN 0.552 nan 8.210 nan 0.000 0.431 52 D N 4.377 124.791 120.400 0.024 0.000 2.233 52 D HA 0.565 5.341 4.640 0.227 0.000 0.240 52 D C -0.461 175.879 176.300 0.067 0.000 1.074 52 D CA 0.126 54.144 54.000 0.030 0.000 0.838 52 D CB 1.630 42.450 40.800 0.034 0.000 1.124 52 D HN 0.526 nan 8.370 nan 0.000 0.475 53 T N 1.563 116.146 114.554 0.047 0.000 2.654 53 T HA 0.866 5.353 4.350 0.227 0.000 0.289 53 T C -1.836 172.771 174.700 -0.154 0.000 1.062 53 T CA -0.183 61.972 62.100 0.091 0.000 1.041 53 T CB 1.027 69.936 68.868 0.069 0.000 1.417 53 T HN 0.607 nan 8.240 nan 0.000 0.510 54 A N 0.641 123.236 122.820 -0.376 0.000 2.599 54 A HA 0.679 5.136 4.320 0.227 0.000 0.294 54 A C -2.690 174.637 177.584 -0.429 0.000 1.055 54 A CA -0.960 50.702 52.037 -0.625 0.000 0.683 54 A CB 0.702 18.951 19.000 -1.251 0.000 1.278 54 A HN 0.518 nan 8.150 nan 0.000 0.412 55 P HA -0.056 nan 4.420 nan 0.000 0.218 55 P C 1.579 178.838 177.300 -0.067 0.000 1.149 55 P CA 2.181 65.288 63.100 0.012 0.000 0.817 55 P CB 0.232 32.046 31.700 0.190 0.000 0.785 56 A N -1.705 120.996 122.820 -0.198 0.000 2.067 56 A HA -0.138 4.318 4.320 0.227 0.000 0.219 56 A C 0.341 177.758 177.584 -0.279 0.000 1.158 56 A CA 0.733 52.593 52.037 -0.295 0.000 0.661 56 A CB -1.408 17.506 19.000 -0.143 0.000 0.801 56 A HN 0.100 nan 8.150 nan 0.000 0.452 57 Y N 0.498 120.697 120.300 -0.168 0.000 2.680 57 Y HA 0.415 5.097 4.550 0.220 0.000 0.356 57 Y C 1.540 177.359 175.900 -0.135 0.000 1.122 57 Y CA -0.350 57.706 58.100 -0.074 0.000 1.509 57 Y CB -0.847 37.638 38.460 0.041 0.000 1.245 57 Y HN 0.363 nan 8.280 nan 0.000 0.513 58 G N 2.428 111.157 108.800 -0.119 0.000 2.143 58 G HA2 -0.325 3.772 3.960 0.227 0.000 0.248 58 G HA3 -0.325 3.772 3.960 0.227 0.000 0.248 58 G C 0.206 175.065 174.900 -0.068 0.000 0.991 58 G CA -0.226 44.818 45.100 -0.092 0.000 0.689 58 G HN 0.593 nan 8.290 nan 0.000 0.522 59 F N -1.684 118.141 119.950 -0.209 0.000 3.079 59 F HA -0.102 4.533 4.527 0.179 0.000 0.274 59 F C 1.986 177.741 175.800 -0.076 0.000 0.940 59 F CA 2.374 60.114 58.000 -0.434 0.000 0.932 59 F CB -1.531 37.160 39.000 -0.516 0.000 0.891 59 F HN 1.716 nan 8.300 nan 0.000 0.722 60 G N -1.328 107.534 108.800 0.103 0.000 2.352 60 G HA2 -0.303 3.794 3.960 0.227 0.000 0.204 60 G HA3 -0.303 3.794 3.960 0.227 0.000 0.204 60 G C 0.779 175.744 174.900 0.108 0.000 1.004 60 G CA 0.318 45.506 45.100 0.147 0.000 0.648 60 G HN 0.542 nan 8.290 nan 0.000 0.491 61 Q N 0.880 120.740 119.800 0.099 0.000 2.167 61 Q HA 0.036 4.513 4.340 0.227 0.000 0.202 61 Q C 2.493 178.536 176.000 0.072 0.000 0.970 61 Q CA 2.168 58.020 55.803 0.082 0.000 0.855 61 Q CB -0.253 28.532 28.738 0.079 0.000 0.911 61 Q HN 0.539 nan 8.270 nan 0.000 0.438 62 S N 0.065 115.817 115.700 0.087 0.000 2.382 62 S HA -0.165 4.441 4.470 0.227 0.000 0.228 62 S C 1.534 176.175 174.600 0.069 0.000 1.027 62 S CA 1.403 59.659 58.200 0.093 0.000 0.991 62 S CB -0.106 63.199 63.200 0.176 0.000 0.823 62 S HN 0.482 nan 8.310 nan 0.000 0.469 63 E N 0.307 120.545 120.200 0.063 0.000 2.150 63 E HA -0.114 4.372 4.350 0.227 0.000 0.193 63 E C 2.093 178.716 176.600 0.038 0.000 0.985 63 E CA 1.036 57.462 56.400 0.044 0.000 0.814 63 E CB -0.083 29.643 29.700 0.043 0.000 0.752 63 E HN 0.647 nan 8.360 nan 0.000 0.466 64 E N 0.645 120.873 120.200 0.046 0.000 2.106 64 E HA -0.139 4.348 4.350 0.227 0.000 0.192 64 E C 2.099 178.717 176.600 0.030 0.000 0.984 64 E CA 0.693 57.117 56.400 0.039 0.000 0.806 64 E CB 0.002 29.731 29.700 0.048 0.000 0.750 64 E HN 0.265 nan 8.360 nan 0.000 0.458 65 I N 0.650 121.238 120.570 0.030 0.000 2.315 65 I HA -0.231 4.075 4.170 0.227 0.000 0.248 65 I C 2.278 178.400 176.117 0.009 0.000 1.117 65 I CA 0.682 61.994 61.300 0.019 0.000 1.404 65 I CB -0.123 37.887 38.000 0.018 0.000 1.071 65 I HN 0.005 nan 8.210 nan 0.000 0.419 66 V N 1.039 120.958 119.914 0.010 0.000 2.343 66 V HA -0.208 4.049 4.120 0.227 0.000 0.247 66 V C 2.600 178.692 176.094 -0.004 0.000 1.051 66 V CA 2.174 64.472 62.300 -0.002 0.000 1.036 66 V CB -1.300 30.524 31.823 0.001 0.000 0.654 66 V HN 0.564 nan 8.190 nan 0.000 0.451 67 G N -0.252 108.550 108.800 0.003 0.000 2.422 67 G HA2 -0.224 3.872 3.960 0.227 0.000 0.218 67 G HA3 -0.224 3.872 3.960 0.227 0.000 0.218 67 G C 1.649 176.556 174.900 0.011 0.000 1.146 67 G CA 0.714 45.816 45.100 0.003 0.000 0.769 67 G HN 0.493 nan 8.290 nan 0.000 0.547 68 K N 0.510 120.918 120.400 0.013 0.000 2.103 68 K HA 0.173 4.630 4.320 0.227 0.000 0.204 68 K C 2.915 179.527 176.600 0.020 0.000 1.052 68 K CA 0.766 57.063 56.287 0.018 0.000 0.945 68 K CB -0.115 32.396 32.500 0.018 0.000 0.722 68 K HN 0.254 nan 8.250 nan 0.000 0.443 69 A N 1.710 124.535 122.820 0.007 0.000 1.898 69 A HA -0.109 4.347 4.320 0.227 0.000 0.216 69 A C 2.072 179.666 177.584 0.017 0.000 1.181 69 A CA 1.170 53.205 52.037 -0.003 0.000 0.620 69 A CB -0.542 18.436 19.000 -0.036 0.000 0.819 69 A HN 0.163 nan 8.150 nan 0.000 0.442 70 I N -0.923 119.659 120.570 0.021 0.000 2.676 70 I HA -0.170 4.136 4.170 0.227 0.000 0.259 70 I C 2.391 178.580 176.117 0.121 0.000 1.194 70 I CA 1.436 62.781 61.300 0.075 0.000 1.473 70 I CB -0.139 37.887 38.000 0.042 0.000 1.096 70 I HN 0.226 nan 8.210 nan 0.000 0.443 71 K N 1.635 122.079 120.400 0.074 0.000 2.062 71 K HA -0.126 4.331 4.320 0.227 0.000 0.205 71 K C 1.830 178.475 176.600 0.075 0.000 1.051 71 K CA 1.472 57.797 56.287 0.063 0.000 0.941 71 K CB -0.090 32.434 32.500 0.039 0.000 0.719 71 K HN 0.239 nan 8.250 nan 0.000 0.440 72 E N -1.038 119.212 120.200 0.082 0.000 2.338 72 E HA -0.150 4.336 4.350 0.227 0.000 0.197 72 E C 0.107 176.786 176.600 0.133 0.000 1.007 72 E CA 0.267 56.716 56.400 0.083 0.000 0.849 72 E CB -0.095 29.646 29.700 0.068 0.000 0.774 72 E HN 0.226 nan 8.360 nan 0.000 0.506 76 R N 2.351 122.904 120.500 0.088 0.000 2.117 76 R HA -0.178 4.299 4.340 0.227 0.000 0.243 76 R C 1.518 177.888 176.300 0.117 0.000 1.143 76 R CA 2.692 58.851 56.100 0.098 0.000 0.968 76 R CB -0.115 30.232 30.300 0.078 0.000 0.863 76 R HN 0.529 nan 8.270 nan 0.000 0.444 77 D N -0.800 119.665 120.400 0.109 0.000 2.371 77 D HA -0.144 4.632 4.640 0.227 0.000 0.221 77 D C 0.583 176.940 176.300 0.094 0.000 0.986 77 D CA 0.598 54.664 54.000 0.110 0.000 0.899 77 D CB 0.034 40.874 40.800 0.067 0.000 0.902 77 D HN 0.368 nan 8.370 nan 0.000 0.530 78 Q N 0.602 120.467 119.800 0.108 0.000 2.319 78 Q HA 0.131 4.607 4.340 0.227 0.000 0.202 78 Q C 0.858 176.939 176.000 0.135 0.000 0.896 78 Q CA 0.095 55.972 55.803 0.124 0.000 0.942 78 Q CB 1.545 30.383 28.738 0.167 0.000 1.083 78 Q HN 0.410 nan 8.270 nan 0.000 0.510 79 V N -2.051 117.935 119.914 0.119 0.000 2.680 79 V HA 0.545 4.802 4.120 0.227 0.000 0.309 79 V C -0.471 175.658 176.094 0.058 0.000 1.052 79 V CA -1.042 61.305 62.300 0.079 0.000 0.908 79 V CB 2.117 33.972 31.823 0.053 0.000 1.001 79 V HN -0.110 nan 8.190 nan 0.000 0.431 80 I N 5.972 126.571 120.570 0.048 0.000 2.330 80 I HA 0.417 4.723 4.170 0.227 0.000 0.286 80 I C -0.063 176.065 176.117 0.018 0.000 1.025 80 I CA -0.288 61.039 61.300 0.045 0.000 1.197 80 I CB 0.888 38.922 38.000 0.057 0.000 1.358 80 I HN 0.733 nan 8.210 nan 0.000 0.467 81 L N 3.814 125.034 121.223 -0.006 0.000 2.309 81 L HA 1.005 5.481 4.340 0.227 0.000 0.282 81 L C -0.008 176.864 176.870 0.003 0.000 1.036 81 L CA -0.704 54.127 54.840 -0.015 0.000 0.806 81 L CB 1.704 43.734 42.059 -0.048 0.000 1.220 81 L HN 0.543 nan 8.230 nan 0.000 0.429 82 A N 1.997 124.823 122.820 0.011 0.000 2.355 82 A HA 0.834 5.291 4.320 0.227 0.000 0.317 82 A C -0.377 177.212 177.584 0.009 0.000 1.094 82 A CA -0.414 51.636 52.037 0.022 0.000 0.764 82 A CB 2.043 21.049 19.000 0.011 0.000 1.230 82 A HN 0.815 nan 8.150 nan 0.000 0.448 83 T N 0.579 115.154 114.554 0.034 0.000 2.696 83 T HA 0.668 5.154 4.350 0.227 0.000 0.291 83 T C -0.896 173.752 174.700 -0.086 0.000 1.095 83 T CA -0.516 61.579 62.100 -0.008 0.000 1.026 83 T CB 1.133 70.033 68.868 0.053 0.000 1.390 83 T HN 0.709 nan 8.240 nan 0.000 0.513 84 K N 0.058 120.349 120.400 -0.181 0.000 2.409 84 K HA 0.773 5.229 4.320 0.227 0.000 0.252 84 K C -1.115 175.304 176.600 -0.302 0.000 1.036 84 K CA -0.939 55.145 56.287 -0.339 0.000 0.871 84 K CB 1.964 34.188 32.500 -0.460 0.000 1.374 84 K HN 0.577 nan 8.250 nan 0.000 0.459 85 T N -1.461 112.901 114.554 -0.321 0.000 2.762 85 T HA 0.520 5.006 4.350 0.227 0.000 0.301 85 T C -1.220 173.461 174.700 -0.032 0.000 1.299 85 T CA 0.510 62.505 62.100 -0.174 0.000 1.005 85 T CB 1.453 70.126 68.868 -0.325 0.000 1.377 85 T HN 0.855 nan 8.240 nan 0.000 0.504 86 A N 0.772 123.594 122.820 0.004 0.000 3.462 86 A HA -0.038 4.418 4.320 0.227 0.000 0.231 86 A C -0.298 177.311 177.584 0.042 0.000 1.281 86 A CA 0.654 52.712 52.037 0.034 0.000 1.268 86 A CB -2.367 16.684 19.000 0.086 0.000 1.111 86 A HN 0.700 nan 8.150 nan 0.000 0.881 87 L N 0.644 121.889 121.223 0.037 0.000 2.356 87 L HA 0.609 5.086 4.340 0.227 0.000 0.277 87 L C -0.283 176.571 176.870 -0.028 0.000 0.996 87 L CA -0.686 54.151 54.840 -0.006 0.000 0.822 87 L CB 1.642 43.709 42.059 0.014 0.000 1.256 87 L HN 0.412 nan 8.230 nan 0.000 0.413 88 D N 2.117 122.344 120.400 -0.289 0.000 2.449 88 D HA 0.588 5.364 4.640 0.227 0.000 0.250 88 D C -1.545 174.581 176.300 -0.291 0.000 1.050 88 D CA -0.062 53.653 54.000 -0.476 0.000 1.024 88 D CB 2.223 42.593 40.800 -0.717 0.000 1.218 88 D HN 0.347 nan 8.370 nan 0.000 0.566 89 W N 0.379 121.556 121.300 -0.205 0.000 3.256 89 W HA 0.503 5.220 4.660 0.095 0.000 0.324 89 W C -1.432 175.173 176.519 0.144 0.000 1.196 89 W CA -1.008 56.357 57.345 0.033 0.000 1.206 89 W CB 0.362 29.895 29.460 0.121 0.000 1.385 89 W HN 0.260 nan 8.180 nan 0.000 0.522 90 K N 2.870 123.541 120.400 0.453 0.000 2.545 90 K HA 0.403 4.859 4.320 0.227 0.000 0.252 90 K C -0.035 176.675 176.600 0.184 0.000 0.948 90 K CA -0.847 55.603 56.287 0.272 0.000 0.827 90 K CB 1.349 33.995 32.500 0.245 0.000 1.128 90 K HN 0.665 nan 8.250 nan 0.000 0.429 91 N N 2.922 121.692 118.700 0.117 0.000 2.735 91 N HA -0.200 4.677 4.740 0.227 0.000 0.248 91 N C -0.850 174.687 175.510 0.045 0.000 1.083 91 N CA 1.022 54.108 53.050 0.059 0.000 0.703 91 N CB -1.028 37.488 38.487 0.047 0.000 1.005 91 N HN 1.032 nan 8.380 nan 0.000 0.550 92 N N -1.507 117.201 118.700 0.013 0.000 2.776 92 N HA -0.217 4.659 4.740 0.227 0.000 0.249 92 N C -0.482 175.123 175.510 0.160 0.000 1.111 92 N CA 1.052 54.049 53.050 -0.089 0.000 0.711 92 N CB -0.719 37.704 38.487 -0.108 0.000 1.065 92 N HN 0.589 nan 8.380 nan 0.000 0.556 93 Q N 0.533 120.473 119.800 0.234 0.000 2.327 93 Q HA 0.581 5.058 4.340 0.227 0.000 0.270 93 Q C -0.460 175.767 176.000 0.377 0.000 1.022 93 Q CA -0.352 55.602 55.803 0.252 0.000 0.773 93 Q CB 1.264 30.113 28.738 0.185 0.000 1.251 93 Q HN 0.263 nan 8.270 nan 0.000 0.457 94 L N 4.896 126.301 121.223 0.302 0.000 2.371 94 L HA 0.588 5.065 4.340 0.227 0.000 0.272 94 L C -0.405 176.613 176.870 0.247 0.000 1.124 94 L CA -0.470 54.523 54.840 0.254 0.000 0.816 94 L CB 0.248 42.380 42.059 0.122 0.000 1.129 94 L HN 0.643 nan 8.230 nan 0.000 0.448 95 F N -0.559 119.428 119.950 0.061 0.000 2.678 95 F HA 0.606 5.272 4.527 0.231 0.000 0.308 95 F C -0.734 175.068 175.800 0.003 0.000 1.118 95 F CA -1.503 56.488 58.000 -0.015 0.000 0.959 95 F CB 1.040 40.030 39.000 -0.018 0.000 1.305 95 F HN 0.230 nan 8.300 nan 0.000 0.443 96 R N 1.208 121.798 120.500 0.150 0.000 2.590 96 R HA 0.293 4.769 4.340 0.227 0.000 0.274 96 R C -1.002 175.427 176.300 0.216 0.000 1.061 96 R CA -0.217 55.944 56.100 0.101 0.000 1.081 96 R CB 0.186 30.536 30.300 0.084 0.000 0.984 96 R HN 0.963 nan 8.270 nan 0.000 0.448 97 H N 0.442 119.525 119.070 0.022 0.000 3.006 97 H HA 0.197 4.887 4.556 0.222 0.000 0.304 97 H C -0.561 174.787 175.328 0.032 0.000 1.403 97 H CA -0.240 55.832 56.048 0.041 0.000 1.615 97 H CB 0.830 30.563 29.762 -0.049 0.000 1.935 97 H HN 0.799 nan 8.280 nan 0.000 0.626 98 A N 3.453 126.393 122.820 0.201 0.000 2.275 98 A HA 0.070 4.527 4.320 0.227 0.000 0.212 98 A C 0.750 178.374 177.584 0.067 0.000 1.201 98 A CA -0.248 51.855 52.037 0.110 0.000 0.843 98 A CB -0.243 18.841 19.000 0.140 0.000 0.873 98 A HN 0.694 nan 8.150 nan 0.000 0.492 99 N N -0.124 118.620 118.700 0.074 0.000 2.265 99 N HA 0.013 4.890 4.740 0.227 0.000 0.231 99 N C 1.193 176.696 175.510 -0.011 0.000 1.266 99 N CA 0.431 53.507 53.050 0.042 0.000 0.862 99 N CB 0.261 38.796 38.487 0.080 0.000 1.100 99 N HN 0.422 nan 8.380 nan 0.000 0.439 100 R N 1.433 121.940 120.500 0.012 0.000 2.081 100 R HA -0.176 4.300 4.340 0.227 0.000 0.235 100 R C 1.730 178.022 176.300 -0.013 0.000 1.131 100 R CA 1.640 57.745 56.100 0.009 0.000 0.960 100 R CB -0.387 29.923 30.300 0.017 0.000 0.856 100 R HN 0.715 nan 8.270 nan 0.000 0.436 101 A N 1.081 123.888 122.820 -0.021 0.000 1.940 101 A HA -0.225 4.231 4.320 0.227 0.000 0.219 101 A C 2.162 179.702 177.584 -0.075 0.000 1.176 101 A CA 1.761 53.779 52.037 -0.032 0.000 0.631 101 A CB -0.537 18.456 19.000 -0.012 0.000 0.814 101 A HN 0.370 nan 8.150 nan 0.000 0.446 102 R N 0.212 120.616 120.500 -0.160 0.000 2.090 102 R HA 0.062 4.538 4.340 0.227 0.000 0.228 102 R C 1.689 177.912 176.300 -0.128 0.000 1.110 102 R CA 1.688 57.645 56.100 -0.240 0.000 0.973 102 R CB -0.732 29.221 30.300 -0.578 0.000 0.869 102 R HN 0.535 nan 8.270 nan 0.000 0.440 103 I N -0.195 120.333 120.570 -0.070 0.000 2.252 103 I HA -0.196 4.110 4.170 0.227 0.000 0.245 103 I C 1.900 178.048 176.117 0.052 0.000 1.102 103 I CA 0.850 62.161 61.300 0.019 0.000 1.385 103 I CB -0.158 37.876 38.000 0.056 0.000 1.064 103 I HN -0.033 nan 8.210 nan 0.000 0.414 104 V N 0.916 120.843 119.914 0.023 0.000 2.594 104 V HA -0.280 3.976 4.120 0.227 0.000 0.253 104 V C 2.427 178.526 176.094 0.007 0.000 1.069 104 V CA 2.093 64.405 62.300 0.020 0.000 1.082 104 V CB -0.628 31.200 31.823 0.009 0.000 0.680 104 V HN 0.518 nan 8.190 nan 0.000 0.469 105 E N -0.029 120.166 120.200 -0.009 0.000 2.122 105 E HA -0.165 4.321 4.350 0.227 0.000 0.190 105 E C 2.155 178.752 176.600 -0.005 0.000 0.977 105 E CA 0.822 57.212 56.400 -0.017 0.000 0.820 105 E CB -0.023 29.652 29.700 -0.041 0.000 0.770 105 E HN 0.659 nan 8.360 nan 0.000 0.462 106 E N 0.307 120.514 120.200 0.010 0.000 2.077 106 E HA -0.160 4.327 4.350 0.227 0.000 0.193 106 E C 2.210 178.862 176.600 0.087 0.000 0.989 106 E CA 1.091 57.521 56.400 0.049 0.000 0.800 106 E CB -0.031 29.715 29.700 0.075 0.000 0.746 106 E HN 0.178 nan 8.360 nan 0.000 0.452 107 V N 1.725 121.689 119.914 0.084 0.000 2.407 107 V HA -0.223 4.033 4.120 0.227 0.000 0.248 107 V C 2.010 178.078 176.094 -0.044 0.000 1.055 107 V CA 1.802 64.088 62.300 -0.023 0.000 1.049 107 V CB -0.160 31.570 31.823 -0.155 0.000 0.662 107 V HN 0.181 nan 8.190 nan 0.000 0.455 108 E N 0.211 120.399 120.200 -0.019 0.000 2.150 108 E HA -0.137 4.349 4.350 0.227 0.000 0.193 108 E C 2.033 178.634 176.600 0.000 0.000 0.985 108 E CA 1.049 57.440 56.400 -0.016 0.000 0.814 108 E CB -0.455 29.240 29.700 -0.010 0.000 0.752 108 E HN 0.647 nan 8.360 nan 0.000 0.466 109 N N 0.513 119.223 118.700 0.016 0.000 2.188 109 N HA -0.068 4.808 4.740 0.227 0.000 0.184 109 N C 1.898 177.433 175.510 0.041 0.000 1.018 109 N CA 0.838 53.908 53.050 0.033 0.000 0.858 109 N CB -0.317 38.197 38.487 0.046 0.000 0.989 109 N HN -0.019 nan 8.380 nan 0.000 0.426 110 S N 1.294 117.019 115.700 0.042 0.000 2.356 110 S HA 0.035 4.641 4.470 0.227 0.000 0.223 110 S C 2.132 176.736 174.600 0.007 0.000 1.032 110 S CA 0.597 58.821 58.200 0.040 0.000 1.005 110 S CB -0.273 62.964 63.200 0.060 0.000 0.867 110 S HN 0.241 nan 8.310 nan 0.000 0.449 111 L N 0.990 122.202 121.223 -0.018 0.000 2.079 111 L HA -0.170 4.307 4.340 0.227 0.000 0.210 111 L C 2.482 179.346 176.870 -0.011 0.000 1.081 111 L CA 1.220 56.043 54.840 -0.029 0.000 0.752 111 L CB -0.420 41.619 42.059 -0.034 0.000 0.896 111 L HN 0.218 nan 8.230 nan 0.000 0.433 112 K N 0.535 120.937 120.400 0.003 0.000 2.025 112 K HA -0.130 4.327 4.320 0.227 0.000 0.207 112 K C 2.187 178.798 176.600 0.018 0.000 1.049 112 K CA 1.323 57.617 56.287 0.012 0.000 0.933 112 K CB -0.040 32.471 32.500 0.019 0.000 0.714 112 K HN 0.070 nan 8.250 nan 0.000 0.438 113 R N -0.139 120.377 120.500 0.026 0.000 2.081 113 R HA -0.036 4.441 4.340 0.227 0.000 0.235 113 R C 2.061 178.372 176.300 0.019 0.000 1.131 113 R CA 1.575 57.694 56.100 0.033 0.000 0.960 113 R CB -0.345 29.983 30.300 0.048 0.000 0.856 113 R HN 0.180 nan 8.270 nan 0.000 0.436 114 L N 0.830 122.056 121.223 0.005 0.000 2.610 114 L HA -0.004 4.472 4.340 0.227 0.000 0.232 114 L C 0.195 177.055 176.870 -0.016 0.000 1.149 114 L CA 0.303 55.137 54.840 -0.010 0.000 0.872 114 L CB -0.225 41.816 42.059 -0.031 0.000 0.992 114 L HN 0.237 nan 8.230 nan 0.000 0.447 115 Q N 0.311 120.107 119.800 -0.007 0.000 2.460 115 Q HA -0.207 4.269 4.340 0.227 0.000 0.311 115 Q C 0.128 176.119 176.000 -0.015 0.000 1.396 115 Q CA 0.895 56.696 55.803 -0.004 0.000 0.838 115 Q CB -1.714 27.027 28.738 0.005 0.000 1.140 115 Q HN 0.455 nan 8.270 nan 0.000 0.415 116 T N -1.312 113.225 114.554 -0.029 0.000 2.792 116 T HA 0.364 4.851 4.350 0.227 0.000 0.303 116 T C -0.767 173.922 174.700 -0.019 0.000 1.310 116 T CA -0.070 62.005 62.100 -0.042 0.000 1.007 116 T CB 1.388 70.172 68.868 -0.138 0.000 1.335 116 T HN 0.255 nan 8.240 nan 0.000 0.504 117 D N 0.457 120.882 120.400 0.041 0.000 2.402 117 D HA 0.220 4.996 4.640 0.227 0.000 0.216 117 D C -0.008 176.393 176.300 0.169 0.000 1.128 117 D CA 0.012 54.065 54.000 0.088 0.000 0.833 117 D CB -0.312 40.546 40.800 0.097 0.000 0.971 117 D HN 0.571 nan 8.370 nan 0.000 0.503 118 Y N -1.818 118.464 120.300 -0.029 0.000 2.592 118 Y HA 0.611 5.299 4.550 0.230 0.000 0.334 118 Y C -1.849 174.033 175.900 -0.031 0.000 1.136 118 Y CA -1.742 56.336 58.100 -0.037 0.000 1.042 118 Y CB 0.932 39.374 38.460 -0.030 0.000 1.325 118 Y HN -0.214 nan 8.280 nan 0.000 0.457 119 I N 3.293 123.865 120.570 0.003 0.000 2.465 119 I HA 0.261 4.567 4.170 0.227 0.000 0.291 119 I C -0.036 176.132 176.117 0.085 0.000 1.014 119 I CA -0.637 60.629 61.300 -0.056 0.000 1.093 119 I CB 2.046 40.005 38.000 -0.069 0.000 1.267 119 I HN 0.816 nan 8.210 nan 0.000 0.431 120 D N 4.000 124.441 120.400 0.068 0.000 2.123 120 D HA -0.022 4.755 4.640 0.227 0.000 0.200 120 D C 0.141 176.512 176.300 0.119 0.000 0.976 120 D CA 1.580 55.656 54.000 0.128 0.000 0.831 120 D CB 0.542 41.401 40.800 0.099 0.000 0.974 120 D HN 0.127 nan 8.370 nan 0.000 0.469 121 L N -0.044 121.245 121.223 0.109 0.000 2.438 121 L HA 0.340 4.817 4.340 0.227 0.000 0.270 121 L C -1.920 175.064 176.870 0.189 0.000 0.972 121 L CA -0.894 54.023 54.840 0.128 0.000 0.831 121 L CB 2.070 44.174 42.059 0.075 0.000 1.273 121 L HN -0.225 nan 8.230 nan 0.000 0.405 122 Y N 3.569 123.884 120.300 0.026 0.000 2.341 122 Y HA 0.671 5.354 4.550 0.222 0.000 0.338 122 Y C -0.846 175.040 175.900 -0.023 0.000 0.965 122 Y CA -0.517 57.586 58.100 0.005 0.000 1.108 122 Y CB 1.669 40.152 38.460 0.038 0.000 1.180 122 Y HN 0.686 nan 8.280 nan 0.000 0.458 123 Q N 3.885 123.499 119.800 -0.310 0.000 2.353 123 Q HA 0.576 5.052 4.340 0.227 0.000 0.268 123 Q C -1.242 174.542 176.000 -0.360 0.000 1.045 123 Q CA -1.306 54.311 55.803 -0.309 0.000 0.811 123 Q CB 2.783 31.369 28.738 -0.253 0.000 1.305 123 Q HN 0.416 nan 8.270 nan 0.000 0.447 124 V N 2.838 122.587 119.914 -0.276 0.000 2.405 124 V HA -0.030 4.227 4.120 0.227 0.000 0.264 124 V C 1.128 177.182 176.094 -0.066 0.000 1.048 124 V CA 0.223 62.438 62.300 -0.142 0.000 0.966 124 V CB 0.167 31.951 31.823 -0.066 0.000 1.015 124 V HN 0.878 nan 8.190 nan 0.000 0.477 125 H N 3.625 122.635 119.070 -0.100 0.000 2.319 125 H HA -0.086 4.603 4.556 0.222 0.000 0.299 125 H C -0.034 175.224 175.328 -0.117 0.000 1.092 125 H CA 1.767 57.759 56.048 -0.093 0.000 1.302 125 H CB 0.334 30.111 29.762 0.024 0.000 1.373 125 H HN 0.579 nan 8.280 nan 0.000 0.497 126 W N -1.154 120.254 121.300 0.180 0.000 3.137 126 W HA 0.316 5.110 4.660 0.223 0.000 0.324 126 W C -2.502 174.102 176.519 0.142 0.000 1.253 126 W CA -2.070 55.358 57.345 0.139 0.000 1.183 126 W CB 0.841 30.301 29.460 0.000 0.000 1.424 126 W HN -0.104 nan 8.180 nan 0.000 0.566 127 P HA 0.164 nan 4.420 nan 0.000 0.282 127 P C -0.904 176.409 177.300 0.022 0.000 1.249 127 P CA -0.092 62.945 63.100 -0.105 0.000 0.806 127 P CB 1.005 32.362 31.700 -0.571 0.000 0.984 128 D N 2.413 122.821 120.400 0.014 0.000 2.441 128 D HA 0.246 5.022 4.640 0.227 0.000 0.231 128 D C -1.805 174.502 176.300 0.012 0.000 1.073 128 D CA -2.371 51.656 54.000 0.045 0.000 0.850 128 D CB 1.061 41.919 40.800 0.096 0.000 1.062 128 D HN 0.045 nan 8.370 nan 0.000 0.524 129 P HA -0.010 nan 4.420 nan 0.000 0.225 129 P C 1.075 178.377 177.300 0.004 0.000 1.148 129 P CA 0.744 63.839 63.100 -0.009 0.000 0.779 129 P CB 0.298 31.992 31.700 -0.010 0.000 0.780 130 L N -2.194 119.041 121.223 0.019 0.000 2.607 130 L HA 0.155 4.632 4.340 0.227 0.000 0.228 130 L C 0.203 177.094 176.870 0.035 0.000 1.123 130 L CA -0.066 54.787 54.840 0.022 0.000 0.890 130 L CB 0.240 42.310 42.059 0.019 0.000 1.103 130 L HN -0.241 nan 8.230 nan 0.000 0.468 131 V N 0.128 120.068 119.914 0.044 0.000 2.588 131 V HA 0.366 4.623 4.120 0.227 0.000 0.304 131 V C -2.248 173.873 176.094 0.044 0.000 1.042 131 V CA -1.638 60.695 62.300 0.054 0.000 0.877 131 V CB 1.951 33.824 31.823 0.082 0.000 0.996 131 V HN -0.028 nan 8.190 nan 0.000 0.425 132 P HA 0.181 nan 4.420 nan 0.000 0.264 132 P C 1.056 178.387 177.300 0.050 0.000 1.193 132 P CA -0.180 62.941 63.100 0.035 0.000 0.763 132 P CB 0.460 32.176 31.700 0.027 0.000 0.810 133 I N 2.296 122.902 120.570 0.059 0.000 2.423 133 I HA -0.210 4.096 4.170 0.227 0.000 0.254 133 I C 1.570 177.734 176.117 0.078 0.000 1.151 133 I CA 1.632 62.997 61.300 0.108 0.000 1.421 133 I CB -1.120 36.964 38.000 0.140 0.000 1.079 133 I HN 0.440 nan 8.210 nan 0.000 0.431 134 E N 0.619 120.838 120.200 0.031 0.000 2.153 134 E HA -0.224 4.262 4.350 0.227 0.000 0.194 134 E C 2.106 178.693 176.600 -0.022 0.000 0.988 134 E CA 0.982 57.373 56.400 -0.015 0.000 0.811 134 E CB -0.180 29.514 29.700 -0.010 0.000 0.746 134 E HN 0.528 nan 8.360 nan 0.000 0.466 135 E N -0.174 120.032 120.200 0.011 0.000 2.072 135 E HA -0.140 4.346 4.350 0.227 0.000 0.190 135 E C 1.495 178.108 176.600 0.022 0.000 0.982 135 E CA 1.525 57.934 56.400 0.015 0.000 0.803 135 E CB 0.108 29.827 29.700 0.031 0.000 0.755 135 E HN 0.191 nan 8.360 nan 0.000 0.453 136 T N 0.700 115.289 114.554 0.058 0.000 2.746 136 T HA -0.104 4.383 4.350 0.227 0.000 0.267 136 T C 1.917 176.646 174.700 0.048 0.000 1.039 136 T CA 1.230 63.391 62.100 0.101 0.000 1.142 136 T CB -0.305 68.685 68.868 0.204 0.000 0.866 136 T HN 0.310 nan 8.240 nan 0.000 0.444 137 A N 2.194 124.955 122.820 -0.098 0.000 1.933 137 A HA -0.164 4.293 4.320 0.227 0.000 0.218 137 A C 2.207 179.626 177.584 -0.275 0.000 1.175 137 A CA 1.950 53.703 52.037 -0.473 0.000 0.628 137 A CB -0.536 17.930 19.000 -0.889 0.000 0.814 137 A HN 0.699 nan 8.150 nan 0.000 0.444 138 E N -0.198 119.915 120.200 -0.145 0.000 2.150 138 E HA 0.044 4.531 4.350 0.227 0.000 0.193 138 E C 1.002 177.587 176.600 -0.025 0.000 0.985 138 E CA 0.801 57.153 56.400 -0.081 0.000 0.814 138 E CB -0.907 28.763 29.700 -0.049 0.000 0.752 138 E HN 0.323 nan 8.360 nan 0.000 0.466 142 E N 1.490 121.744 120.200 0.090 0.000 2.058 142 E HA -0.136 4.350 4.350 0.227 0.000 0.194 142 E C 1.750 178.401 176.600 0.085 0.000 0.997 142 E CA 1.721 58.165 56.400 0.073 0.000 0.801 142 E CB 0.027 29.755 29.700 0.047 0.000 0.746 142 E HN 0.297 nan 8.360 nan 0.000 0.450 143 L N -0.013 121.272 121.223 0.104 0.000 2.131 143 L HA -0.195 4.281 4.340 0.227 0.000 0.210 143 L C 2.503 179.448 176.870 0.125 0.000 1.092 143 L CA 0.981 55.874 54.840 0.089 0.000 0.759 143 L CB -0.456 41.657 42.059 0.091 0.000 0.903 143 L HN 0.223 nan 8.230 nan 0.000 0.435 144 Y N 1.127 121.457 120.300 0.049 0.000 2.163 144 Y HA -0.237 4.449 4.550 0.226 0.000 0.288 144 Y C 2.299 178.221 175.900 0.036 0.000 1.136 144 Y CA 1.555 59.690 58.100 0.058 0.000 1.147 144 Y CB -0.187 38.327 38.460 0.090 0.000 0.987 144 Y HN 0.183 nan 8.280 nan 0.000 0.509 145 D N 0.020 120.429 120.400 0.014 0.000 2.219 145 D HA -0.091 4.686 4.640 0.227 0.000 0.205 145 D C 1.968 178.210 176.300 -0.098 0.000 0.970 145 D CA 1.262 55.208 54.000 -0.090 0.000 0.851 145 D CB -0.272 40.536 40.800 0.014 0.000 0.943 145 D HN 0.475 nan 8.370 nan 0.000 0.488 146 A N -0.152 122.637 122.820 -0.052 0.000 2.208 146 A HA 0.365 4.822 4.320 0.227 0.000 0.209 146 A C 1.777 179.321 177.584 -0.066 0.000 1.161 146 A CA 1.096 53.105 52.037 -0.048 0.000 0.782 146 A CB -0.082 18.905 19.000 -0.020 0.000 0.816 146 A HN 0.238 nan 8.150 nan 0.000 0.477 147 G N -0.666 108.077 108.800 -0.095 0.000 2.136 147 G HA2 -0.252 3.844 3.960 0.227 0.000 0.242 147 G HA3 -0.252 3.844 3.960 0.227 0.000 0.242 147 G C 0.978 175.854 174.900 -0.039 0.000 0.989 147 G CA 0.646 45.690 45.100 -0.092 0.000 0.682 147 G HN 0.346 nan 8.290 nan 0.000 0.522 148 K N -0.217 120.169 120.400 -0.022 0.000 2.116 148 K HA 0.210 4.666 4.320 0.227 0.000 0.203 148 K C 1.608 178.208 176.600 0.000 0.000 1.052 148 K CA 1.419 57.696 56.287 -0.016 0.000 0.952 148 K CB 0.063 32.531 32.500 -0.054 0.000 0.729 148 K HN 0.885 nan 8.250 nan 0.000 0.446 149 I N -2.800 117.786 120.570 0.025 0.000 2.689 149 I HA 0.370 4.677 4.170 0.227 0.000 0.299 149 I C 0.411 176.619 176.117 0.151 0.000 1.059 149 I CA -0.888 60.462 61.300 0.083 0.000 1.055 149 I CB 2.324 40.384 38.000 0.099 0.000 1.243 149 I HN -0.232 nan 8.210 nan 0.000 0.425 150 R N 3.142 123.746 120.500 0.175 0.000 2.290 150 R HA 0.568 5.045 4.340 0.227 0.000 0.197 150 R C 0.184 176.639 176.300 0.258 0.000 0.913 150 R CA 0.329 56.530 56.100 0.168 0.000 1.040 150 R CB 0.748 31.118 30.300 0.117 0.000 0.992 150 R HN 0.829 nan 8.270 nan 0.000 0.500 151 A N 0.694 123.674 122.820 0.267 0.000 2.610 151 A HA 0.635 5.092 4.320 0.227 0.000 0.291 151 A C -1.479 176.266 177.584 0.269 0.000 1.086 151 A CA -0.711 51.467 52.037 0.236 0.000 0.677 151 A CB 1.324 20.373 19.000 0.082 0.000 1.278 151 A HN 0.054 nan 8.150 nan 0.000 0.414 152 I N 0.469 121.227 120.570 0.314 0.000 2.545 152 I HA 0.681 4.987 4.170 0.227 0.000 0.292 152 I C 0.504 176.623 176.117 0.003 0.000 1.040 152 I CA -0.424 60.948 61.300 0.119 0.000 1.068 152 I CB 2.460 40.465 38.000 0.008 0.000 1.251 152 I HN 0.900 nan 8.210 nan 0.000 0.424 153 G N 3.986 112.739 108.800 -0.079 0.000 2.695 153 G HA2 0.764 4.861 3.960 0.227 0.000 0.290 153 G HA3 0.764 4.861 3.960 0.227 0.000 0.290 153 G C -1.314 173.362 174.900 -0.373 0.000 1.410 153 G CA -0.604 44.371 45.100 -0.207 0.000 0.844 153 G HN 0.600 nan 8.290 nan 0.000 0.478 154 V N -2.790 116.819 119.914 -0.508 0.000 3.141 154 V HA 0.969 5.226 4.120 0.227 0.000 0.312 154 V C -0.448 175.342 176.094 -0.507 0.000 1.157 154 V CA -0.886 60.979 62.300 -0.726 0.000 1.041 154 V CB 1.575 32.503 31.823 -1.491 0.000 1.071 154 V HN 1.215 nan 8.190 nan 0.000 0.441 155 S N 1.310 116.753 115.700 -0.428 0.000 2.546 155 S HA 0.555 5.161 4.470 0.227 0.000 0.272 155 S C -0.255 174.263 174.600 -0.136 0.000 1.140 155 S CA -0.068 57.981 58.200 -0.252 0.000 0.920 155 S CB 0.876 63.912 63.200 -0.273 0.000 1.083 155 S HN 1.272 nan 8.310 nan 0.000 0.476 156 N N 1.189 119.801 118.700 -0.148 0.000 2.776 156 N HA -0.150 4.727 4.740 0.227 0.000 0.250 156 N C -1.075 174.499 175.510 0.107 0.000 1.112 156 N CA 0.839 53.799 53.050 -0.150 0.000 0.733 156 N CB -1.377 36.716 38.487 -0.657 0.000 1.097 156 N HN 0.423 nan 8.380 nan 0.000 0.558 157 F N 1.292 121.143 119.950 -0.165 0.000 2.379 157 F HA 0.354 5.016 4.527 0.225 0.000 0.332 157 F C 1.590 177.310 175.800 -0.134 0.000 1.096 157 F CA -0.932 56.990 58.000 -0.130 0.000 1.105 157 F CB 1.080 39.975 39.000 -0.176 0.000 1.189 157 F HN -0.003 nan 8.300 nan 0.000 0.515 158 S N 2.496 118.196 115.700 -0.000 0.000 2.686 158 S HA 0.391 4.998 4.470 0.227 0.000 0.270 158 S C 1.184 175.721 174.600 -0.105 0.000 1.194 158 S CA -0.551 57.617 58.200 -0.054 0.000 0.990 158 S CB 0.582 63.749 63.200 -0.055 0.000 1.029 158 S HN 0.572 nan 8.310 nan 0.000 0.560 159 I N 0.440 120.912 120.570 -0.162 0.000 2.439 159 I HA -0.088 4.218 4.170 0.227 0.000 0.251 159 I C 2.796 178.841 176.117 -0.120 0.000 1.139 159 I CA 1.311 62.448 61.300 -0.271 0.000 1.438 159 I CB -0.326 37.526 38.000 -0.247 0.000 1.085 159 I HN 0.856 nan 8.210 nan 0.000 0.427 160 E N 0.603 120.773 120.200 -0.050 0.000 2.106 160 E HA -0.164 4.323 4.350 0.227 0.000 0.192 160 E C 1.027 177.642 176.600 0.025 0.000 0.984 160 E CA 0.651 57.050 56.400 -0.001 0.000 0.806 160 E CB 0.214 29.912 29.700 -0.002 0.000 0.750 160 E HN 0.497 nan 8.360 nan 0.000 0.458 164 T N 0.957 115.603 114.554 0.153 0.000 2.821 164 T HA -0.046 4.440 4.350 0.227 0.000 0.267 164 T C 1.689 176.490 174.700 0.169 0.000 1.046 164 T CA 0.805 62.984 62.100 0.132 0.000 1.139 164 T CB -0.186 68.749 68.868 0.112 0.000 0.871 164 T HN 0.092 nan 8.240 nan 0.000 0.454 165 F N 2.154 122.155 119.950 0.086 0.000 2.146 165 F HA 0.027 4.690 4.527 0.226 0.000 0.298 165 F C 2.306 178.122 175.800 0.027 0.000 1.096 165 F CA 1.076 59.120 58.000 0.075 0.000 1.275 165 F CB -0.093 38.973 39.000 0.110 0.000 1.008 165 F HN -0.099 nan 8.300 nan 0.000 0.480 166 R N -0.113 120.578 120.500 0.318 0.000 2.235 166 R HA 0.022 4.498 4.340 0.227 0.000 0.213 166 R C 2.192 178.526 176.300 0.057 0.000 1.059 166 R CA 0.689 56.897 56.100 0.180 0.000 0.997 166 R CB -0.506 29.892 30.300 0.163 0.000 0.884 166 R HN 0.335 nan 8.270 nan 0.000 0.462 167 A N 0.383 123.230 122.820 0.045 0.000 2.119 167 A HA -0.047 4.410 4.320 0.227 0.000 0.217 167 A C 1.953 179.519 177.584 -0.029 0.000 1.153 167 A CA 1.173 53.217 52.037 0.012 0.000 0.692 167 A CB 0.116 19.130 19.000 0.023 0.000 0.799 167 A HN 0.240 nan 8.150 nan 0.000 0.458 168 V N -3.429 116.437 119.914 -0.081 0.000 3.562 168 V HA 0.680 4.936 4.120 0.227 0.000 0.270 168 V C 0.400 176.389 176.094 -0.175 0.000 1.418 168 V CA 1.023 63.248 62.300 -0.124 0.000 1.033 168 V CB 0.263 32.002 31.823 -0.141 0.000 0.820 168 V HN 0.752 nan 8.190 nan 0.000 0.441 169 A N 1.260 123.940 122.820 -0.234 0.000 2.594 169 A HA 0.913 5.370 4.320 0.227 0.000 0.291 169 A C -3.131 174.384 177.584 -0.115 0.000 1.105 169 A CA -1.374 50.528 52.037 -0.226 0.000 0.694 169 A CB 1.337 20.088 19.000 -0.415 0.000 1.291 169 A HN 0.181 nan 8.150 nan 0.000 0.410 170 P HA 0.525 nan 4.420 nan 0.000 0.281 170 P C -1.344 175.804 177.300 -0.254 0.000 1.249 170 P CA -0.214 62.756 63.100 -0.217 0.000 0.810 170 P CB 1.363 32.866 31.700 -0.327 0.000 1.008 171 L N 2.776 123.808 121.223 -0.319 0.000 2.404 171 L HA 0.343 4.819 4.340 0.227 0.000 0.272 171 L C 0.449 177.098 176.870 -0.368 0.000 0.980 171 L CA -0.209 54.455 54.840 -0.293 0.000 0.836 171 L CB 1.198 43.181 42.059 -0.126 0.000 1.238 171 L HN 0.362 nan 8.230 nan 0.000 0.408 172 H N 0.838 119.864 119.070 -0.074 0.000 2.553 172 H HA 0.302 4.994 4.556 0.227 0.000 0.276 172 H C 0.209 175.500 175.328 -0.062 0.000 0.979 172 H CA 0.740 56.752 56.048 -0.060 0.000 1.268 172 H CB 0.614 30.347 29.762 -0.048 0.000 1.450 172 H HN 0.635 nan 8.280 nan 0.000 0.527 173 T N -1.356 113.198 114.554 0.001 0.000 2.864 173 T HA 0.620 5.106 4.350 0.227 0.000 0.299 173 T C -0.879 173.748 174.700 -0.122 0.000 1.166 173 T CA -0.916 61.160 62.100 -0.042 0.000 1.007 173 T CB 2.130 70.985 68.868 -0.021 0.000 1.219 173 T HN 0.031 nan 8.240 nan 0.000 0.506 174 I N 0.852 121.354 120.570 -0.112 0.000 2.686 174 I HA 0.452 4.759 4.170 0.227 0.000 0.295 174 I C -0.850 175.201 176.117 -0.110 0.000 1.114 174 I CA -0.743 60.467 61.300 -0.151 0.000 1.038 174 I CB 2.631 40.554 38.000 -0.129 0.000 1.238 174 I HN 0.767 nan 8.210 nan 0.000 0.420 175 Q N 7.737 127.470 119.800 -0.111 0.000 2.558 175 Q HA 0.474 4.950 4.340 0.227 0.000 0.252 175 Q C -2.750 173.265 176.000 0.024 0.000 1.015 175 Q CA -1.530 54.254 55.803 -0.032 0.000 0.720 175 Q CB 1.857 30.583 28.738 -0.019 0.000 1.215 175 Q HN 0.271 nan 8.270 nan 0.000 0.500 176 P HA 0.534 nan 4.420 nan 0.000 0.287 176 P C -2.939 174.032 177.300 -0.548 0.000 1.292 176 P CA -2.171 60.817 63.100 -0.187 0.000 0.879 176 P CB 1.789 33.384 31.700 -0.175 0.000 1.214 177 P HA 0.247 nan 4.420 nan 0.000 0.284 177 P C -1.412 175.765 177.300 -0.206 0.000 1.253 177 P CA 0.069 62.557 63.100 -1.020 0.000 0.800 177 P CB 0.457 31.693 31.700 -0.774 0.000 0.961 178 Y N 2.660 122.813 120.300 -0.245 0.000 2.294 178 Y HA 0.303 4.989 4.550 0.226 0.000 0.316 178 Y C -1.356 174.563 175.900 0.030 0.000 1.265 178 Y CA -0.654 57.409 58.100 -0.062 0.000 1.149 178 Y CB 1.012 39.440 38.460 -0.054 0.000 1.293 178 Y HN 0.687 nan 8.280 nan 0.000 0.416 179 N N 2.483 121.042 118.700 -0.236 0.000 3.227 179 N HA 0.269 5.145 4.740 0.227 0.000 0.241 179 N C -0.675 174.614 175.510 -0.369 0.000 1.480 179 N CA -0.819 52.080 53.050 -0.252 0.000 0.886 179 N CB 0.700 39.105 38.487 -0.138 0.000 1.406 179 N HN 0.431 nan 8.380 nan 0.000 0.514 180 L N -1.155 119.709 121.223 -0.597 0.000 2.137 180 L HA -0.089 4.388 4.340 0.227 0.000 0.213 180 L C 0.662 177.241 176.870 -0.486 0.000 1.085 180 L CA 1.578 55.891 54.840 -0.879 0.000 0.760 180 L CB -0.510 40.884 42.059 -1.109 0.000 0.893 180 L HN 0.503 nan 8.230 nan 0.000 0.434 181 F N -0.641 119.201 119.950 -0.180 0.000 2.727 181 F HA 0.163 4.825 4.527 0.226 0.000 0.302 181 F C 0.498 176.288 175.800 -0.017 0.000 1.097 181 F CA -0.360 57.599 58.000 -0.067 0.000 1.330 181 F CB 0.031 38.959 39.000 -0.120 0.000 1.084 181 F HN 0.029 nan 8.300 nan 0.000 0.578 182 E N -0.024 120.249 120.200 0.122 0.000 2.761 182 E HA 0.285 4.772 4.350 0.227 0.000 0.266 182 E C 0.229 176.925 176.600 0.160 0.000 1.097 182 E CA -0.143 56.340 56.400 0.138 0.000 0.773 182 E CB 0.863 30.641 29.700 0.131 0.000 1.453 182 E HN 0.219 nan 8.360 nan 0.000 0.388 183 R N 0.975 121.588 120.500 0.188 0.000 2.432 183 R HA 0.146 4.622 4.340 0.227 0.000 0.260 183 R C 0.436 176.878 176.300 0.237 0.000 0.935 183 R CA -0.181 56.095 56.100 0.293 0.000 1.080 183 R CB 0.677 31.140 30.300 0.271 0.000 1.155 183 R HN 0.372 nan 8.270 nan 0.000 0.531 187 E N 1.845 122.056 120.200 0.019 0.000 2.028 187 E HA -0.052 4.434 4.350 0.227 0.000 0.191 187 E C 1.766 178.375 176.600 0.015 0.000 0.988 187 E CA 2.656 59.071 56.400 0.025 0.000 0.799 187 E CB 0.303 30.021 29.700 0.031 0.000 0.755 187 E HN 0.396 nan 8.360 nan 0.000 0.447 188 S N -2.829 112.873 115.700 0.004 0.000 2.546 188 S HA 0.105 4.711 4.470 0.227 0.000 0.282 188 S C 1.650 176.259 174.600 0.015 0.000 1.074 188 S CA 0.162 58.372 58.200 0.016 0.000 1.254 188 S CB 0.030 63.240 63.200 0.017 0.000 1.103 188 S HN 0.042 nan 8.310 nan 0.000 0.589 189 V N 2.948 122.843 119.914 -0.031 0.000 2.307 189 V HA 0.013 4.270 4.120 0.227 0.000 0.245 189 V C 2.466 178.547 176.094 -0.022 0.000 1.045 189 V CA 1.948 64.216 62.300 -0.055 0.000 1.024 189 V CB -0.799 30.965 31.823 -0.097 0.000 0.651 189 V HN 0.443 nan 8.190 nan 0.000 0.449 190 L N -0.302 120.872 121.223 -0.082 0.000 2.083 190 L HA -0.110 4.366 4.340 0.227 0.000 0.209 190 L C -0.008 176.837 176.870 -0.043 0.000 1.083 190 L CA 1.649 56.422 54.840 -0.110 0.000 0.752 190 L CB -1.730 40.194 42.059 -0.225 0.000 0.899 190 L HN 0.371 nan 8.230 nan 0.000 0.433 191 P HA -0.202 nan 4.420 nan 0.000 0.219 191 P C 1.312 178.638 177.300 0.044 0.000 1.150 191 P CA 1.131 64.234 63.100 0.005 0.000 0.814 191 P CB -0.033 31.674 31.700 0.013 0.000 0.787 192 Y N 0.860 121.128 120.300 -0.053 0.000 2.200 192 Y HA -0.123 4.563 4.550 0.228 0.000 0.290 192 Y C 2.293 178.162 175.900 -0.051 0.000 1.137 192 Y CA 1.572 59.646 58.100 -0.043 0.000 1.163 192 Y CB -0.939 37.499 38.460 -0.037 0.000 0.988 192 Y HN -0.128 nan 8.280 nan 0.000 0.518 193 A N 0.360 123.281 122.820 0.169 0.000 1.930 193 A HA -0.169 4.287 4.320 0.227 0.000 0.217 193 A C 2.305 179.862 177.584 -0.044 0.000 1.175 193 A CA 1.773 53.844 52.037 0.057 0.000 0.627 193 A CB -0.688 18.332 19.000 0.033 0.000 0.815 193 A HN 0.522 nan 8.150 nan 0.000 0.443 194 K N -0.360 120.011 120.400 -0.049 0.000 2.031 194 K HA -0.162 4.294 4.320 0.227 0.000 0.205 194 K C 1.148 177.699 176.600 -0.081 0.000 1.049 194 K CA 1.514 57.764 56.287 -0.062 0.000 0.939 194 K CB -0.201 32.265 32.500 -0.057 0.000 0.717 194 K HN 0.329 nan 8.250 nan 0.000 0.438 195 D N 0.760 121.099 120.400 -0.102 0.000 2.218 195 D HA -0.135 4.642 4.640 0.227 0.000 0.204 195 D C 0.997 177.206 176.300 -0.151 0.000 0.976 195 D CA 0.915 54.844 54.000 -0.119 0.000 0.853 195 D CB -0.125 40.596 40.800 -0.133 0.000 0.939 195 D HN 0.264 nan 8.370 nan 0.000 0.481 196 N N 0.628 119.207 118.700 -0.201 0.000 2.230 196 N HA -0.024 4.852 4.740 0.227 0.000 0.202 196 N C -0.387 175.056 175.510 -0.113 0.000 1.119 196 N CA 0.030 52.962 53.050 -0.197 0.000 0.851 196 N CB 0.647 38.932 38.487 -0.337 0.000 0.990 196 N HN -0.070 nan 8.380 nan 0.000 0.497 197 K N 0.705 121.055 120.400 -0.083 0.000 3.393 197 K HA -0.159 4.298 4.320 0.227 0.000 0.272 197 K C -0.520 176.061 176.600 -0.031 0.000 1.004 197 K CA 0.622 56.880 56.287 -0.048 0.000 0.764 197 K CB -2.084 30.395 32.500 -0.034 0.000 1.373 197 K HN 0.392 nan 8.250 nan 0.000 0.458 198 I N 0.728 121.278 120.570 -0.034 0.000 2.433 198 I HA 0.145 4.451 4.170 0.227 0.000 0.292 198 I C 0.774 176.879 176.117 -0.019 0.000 1.001 198 I CA -0.765 60.524 61.300 -0.018 0.000 1.119 198 I CB 1.958 39.948 38.000 -0.016 0.000 1.289 198 I HN -0.046 nan 8.210 nan 0.000 0.438 199 T N 3.847 118.396 114.554 -0.008 0.000 2.907 199 T HA 0.304 4.791 4.350 0.227 0.000 0.298 199 T C 0.237 174.920 174.700 -0.028 0.000 1.017 199 T CA -0.333 61.758 62.100 -0.014 0.000 1.118 199 T CB 0.748 69.616 68.868 0.001 0.000 0.948 199 T HN 0.733 nan 8.240 nan 0.000 0.531 200 T N 0.965 115.497 114.554 -0.036 0.000 2.856 200 T HA 0.700 5.186 4.350 0.227 0.000 0.283 200 T C -0.844 173.840 174.700 -0.026 0.000 1.008 200 T CA -0.988 61.085 62.100 -0.046 0.000 0.997 200 T CB 0.919 69.742 68.868 -0.075 0.000 0.992 200 T HN 0.167 nan 8.240 nan 0.000 0.454 201 L N 3.434 124.647 121.223 -0.017 0.000 2.319 201 L HA 0.458 4.934 4.340 0.227 0.000 0.281 201 L C -0.743 176.149 176.870 0.036 0.000 1.005 201 L CA -0.780 54.069 54.840 0.015 0.000 0.828 201 L CB 1.664 43.734 42.059 0.017 0.000 1.227 201 L HN 0.584 nan 8.230 nan 0.000 0.415 202 L N 4.451 125.709 121.223 0.058 0.000 2.276 202 L HA 0.356 4.833 4.340 0.227 0.000 0.286 202 L C -0.173 176.784 176.870 0.145 0.000 1.061 202 L CA -0.591 54.293 54.840 0.073 0.000 0.807 202 L CB 0.382 42.514 42.059 0.120 0.000 1.177 202 L HN 0.538 nan 8.230 nan 0.000 0.429 203 Y N -0.347 119.999 120.300 0.077 0.000 2.352 203 Y HA 0.683 5.373 4.550 0.234 0.000 0.326 203 Y C 0.910 176.886 175.900 0.126 0.000 1.166 203 Y CA -1.295 56.857 58.100 0.088 0.000 1.182 203 Y CB 1.305 39.797 38.460 0.053 0.000 1.216 203 Y HN 0.816 nan 8.280 nan 0.000 0.474 204 G N 1.908 110.945 108.800 0.395 0.000 2.256 204 G HA2 -0.303 3.793 3.960 0.227 0.000 0.272 204 G HA3 -0.303 3.793 3.960 0.227 0.000 0.272 204 G C 0.626 175.614 174.900 0.146 0.000 1.076 204 G CA 0.368 45.650 45.100 0.304 0.000 0.882 204 G HN 0.783 nan 8.290 nan 0.000 0.497 205 S N -0.694 115.064 115.700 0.097 0.000 2.400 205 S HA -0.044 4.562 4.470 0.227 0.000 0.232 205 S C 1.934 176.484 174.600 -0.082 0.000 1.025 205 S CA 1.385 59.588 58.200 0.004 0.000 0.993 205 S CB -0.070 63.125 63.200 -0.008 0.000 0.808 205 S HN 0.597 nan 8.310 nan 0.000 0.478 206 L N 0.686 121.858 121.223 -0.086 0.000 2.872 206 L HA 0.337 4.813 4.340 0.227 0.000 0.245 206 L C 0.625 177.491 176.870 -0.006 0.000 1.211 206 L CA -0.455 54.312 54.840 -0.122 0.000 1.013 206 L CB -0.070 41.868 42.059 -0.201 0.000 1.326 206 L HN 0.300 nan 8.230 nan 0.000 0.525 207 C N 2.184 121.513 119.300 0.049 0.000 4.028 207 C HA -0.229 4.367 4.460 0.227 0.000 0.300 207 C C 1.619 176.740 174.990 0.219 0.000 1.399 207 C CA 0.632 59.730 59.018 0.134 0.000 2.051 207 C CB -2.082 25.735 27.740 0.128 0.000 1.318 207 C HN 0.904 nan 8.230 nan 0.000 0.696 208 R N -1.844 118.806 120.500 0.249 0.000 3.651 208 R HA -0.220 4.256 4.340 0.227 0.000 0.292 208 R C 1.310 177.789 176.300 0.299 0.000 1.161 208 R CA 1.184 57.476 56.100 0.318 0.000 0.787 208 R CB -1.944 28.520 30.300 0.274 0.000 1.249 208 R HN 2.074 nan 8.270 nan 0.000 0.476 209 G N -0.929 107.999 108.800 0.214 0.000 2.232 209 G HA2 -0.337 3.759 3.960 0.227 0.000 0.226 209 G HA3 -0.337 3.759 3.960 0.227 0.000 0.226 209 G C 0.521 175.520 174.900 0.165 0.000 0.996 209 G CA 0.153 45.362 45.100 0.181 0.000 0.626 209 G HN 0.189 nan 8.290 nan 0.000 0.509 210 L N 0.768 122.114 121.223 0.204 0.000 2.191 210 L HA 0.334 4.811 4.340 0.227 0.000 0.212 210 L C 2.158 179.082 176.870 0.090 0.000 1.103 210 L CA 1.916 56.825 54.840 0.116 0.000 0.769 210 L CB -0.202 41.832 42.059 -0.043 0.000 0.908 210 L HN 0.424 nan 8.230 nan 0.000 0.438 211 L N -1.254 119.993 121.223 0.040 0.000 2.685 211 L HA 0.083 4.559 4.340 0.227 0.000 0.233 211 L C 1.763 178.592 176.870 -0.069 0.000 1.173 211 L CA 0.590 55.407 54.840 -0.038 0.000 0.961 211 L CB -0.500 41.467 42.059 -0.153 0.000 1.217 211 L HN 0.318 nan 8.230 nan 0.000 0.478 212 T N -4.688 109.845 114.554 -0.035 0.000 3.054 212 T HA 0.149 4.636 4.350 0.227 0.000 0.259 212 T C 1.554 176.237 174.700 -0.028 0.000 1.092 212 T CA 0.682 62.754 62.100 -0.046 0.000 1.121 212 T CB 0.472 69.334 68.868 -0.009 0.000 0.912 212 T HN 0.362 nan 8.240 nan 0.000 0.489 213 G N 1.957 110.752 108.800 -0.008 0.000 2.159 213 G HA2 -0.222 3.874 3.960 0.227 0.000 0.227 213 G HA3 -0.222 3.874 3.960 0.227 0.000 0.227 213 G C -0.034 174.877 174.900 0.019 0.000 0.986 213 G CA 0.295 45.394 45.100 -0.002 0.000 0.651 213 G HN 0.986 nan 8.290 nan 0.000 0.523 217 E N 0.431 120.657 120.200 0.043 0.000 2.267 217 E HA -0.137 4.349 4.350 0.227 0.000 0.197 217 E C 1.401 178.126 176.600 0.209 0.000 0.998 217 E CA 1.490 57.947 56.400 0.096 0.000 0.830 217 E CB 0.124 29.821 29.700 -0.005 0.000 0.751 217 E HN 0.676 nan 8.360 nan 0.000 0.491 218 E N -0.263 120.028 120.200 0.152 0.000 2.476 218 E HA -0.048 4.438 4.350 0.227 0.000 0.196 218 E C -0.133 176.517 176.600 0.083 0.000 1.029 218 E CA -0.332 56.129 56.400 0.102 0.000 0.896 218 E CB -0.565 29.157 29.700 0.037 0.000 1.012 218 E HN 0.189 nan 8.360 nan 0.000 0.475 219 Y N 3.203 123.510 120.300 0.010 0.000 2.578 219 Y HA 0.096 4.781 4.550 0.226 0.000 0.339 219 Y C 0.705 176.416 175.900 -0.316 0.000 1.231 219 Y CA 0.793 58.813 58.100 -0.134 0.000 1.461 219 Y CB 0.698 39.107 38.460 -0.086 0.000 1.323 219 Y HN 0.023 nan 8.280 nan 0.000 0.590 220 T N 2.171 116.466 114.554 -0.433 0.000 2.906 220 T HA 0.735 5.221 4.350 0.227 0.000 0.295 220 T C -1.296 173.004 174.700 -0.666 0.000 1.075 220 T CA -0.864 60.974 62.100 -0.438 0.000 1.005 220 T CB 1.364 70.095 68.868 -0.229 0.000 1.136 220 T HN 0.333 nan 8.240 nan 0.000 0.498 221 F N 0.061 120.008 119.950 -0.004 0.000 2.540 221 F HA 0.607 5.271 4.527 0.228 0.000 0.317 221 F C 0.410 176.170 175.800 -0.065 0.000 1.104 221 F CA -0.963 57.017 58.000 -0.034 0.000 0.913 221 F CB 2.046 40.974 39.000 -0.119 0.000 1.170 221 F HN 0.622 nan 8.300 nan 0.000 0.450 222 E N 0.677 120.942 120.200 0.109 0.000 2.232 222 E HA 0.658 5.145 4.350 0.227 0.000 0.265 222 E C 0.529 177.149 176.600 0.034 0.000 1.001 222 E CA -0.348 56.079 56.400 0.045 0.000 0.870 222 E CB 1.588 31.301 29.700 0.020 0.000 1.175 222 E HN 0.836 nan 8.360 nan 0.000 0.407 223 G N 2.182 110.992 108.800 0.016 0.000 2.550 223 G HA2 -0.334 3.762 3.960 0.227 0.000 0.277 223 G HA3 -0.334 3.762 3.960 0.227 0.000 0.277 223 G C 0.248 175.146 174.900 -0.002 0.000 1.190 223 G CA 0.417 45.524 45.100 0.011 0.000 0.971 223 G HN 0.799 nan 8.290 nan 0.000 0.559 224 D N 1.144 121.539 120.400 -0.009 0.000 2.336 224 D HA 0.128 4.904 4.640 0.227 0.000 0.228 224 D C 0.494 176.737 176.300 -0.096 0.000 1.120 224 D CA 0.494 54.481 54.000 -0.022 0.000 0.839 224 D CB -0.279 40.520 40.800 -0.002 0.000 0.932 224 D HN 0.440 nan 8.370 nan 0.000 0.509 225 D N 1.681 121.998 120.400 -0.138 0.000 2.581 225 D HA -0.106 4.670 4.640 0.227 0.000 0.238 225 D C 1.873 177.929 176.300 -0.406 0.000 1.145 225 D CA -0.011 53.803 54.000 -0.310 0.000 0.866 225 D CB 0.861 41.525 40.800 -0.226 0.000 1.151 225 D HN 0.301 nan 8.370 nan 0.000 0.500 226 L N 3.096 123.979 121.223 -0.567 0.000 2.191 226 L HA -0.116 4.360 4.340 0.227 0.000 0.212 226 L C 2.074 178.660 176.870 -0.473 0.000 1.103 226 L CA 0.739 55.340 54.840 -0.400 0.000 0.769 226 L CB -0.244 41.533 42.059 -0.469 0.000 0.908 226 L HN 0.238 nan 8.230 nan 0.000 0.438 227 R N 0.607 120.571 120.500 -0.894 0.000 2.293 227 R HA -0.059 4.417 4.340 0.227 0.000 0.219 227 R C 1.559 177.295 176.300 -0.939 0.000 1.091 227 R CA 0.975 56.333 56.100 -1.237 0.000 1.004 227 R CB -0.514 28.454 30.300 -2.219 0.000 0.865 227 R HN 0.537 nan 8.270 nan 0.000 0.469 228 N N -0.171 118.127 118.700 -0.670 0.000 2.515 228 N HA -0.078 4.799 4.740 0.227 0.000 0.185 228 N C 0.663 175.801 175.510 -0.620 0.000 1.109 228 N CA 0.905 53.635 53.050 -0.532 0.000 0.903 228 N CB 0.212 38.418 38.487 -0.469 0.000 0.969 228 N HN 0.413 nan 8.380 nan 0.000 0.450 229 H N -1.410 117.483 119.070 -0.295 0.000 2.893 229 H HA 0.117 4.810 4.556 0.228 0.000 0.270 229 H C -0.321 174.734 175.328 -0.456 0.000 1.095 229 H CA -0.311 55.597 56.048 -0.233 0.000 1.186 229 H CB 0.922 30.637 29.762 -0.078 0.000 1.562 229 H HN 0.082 nan 8.280 nan 0.000 0.536 230 D N 2.348 122.403 120.400 -0.575 0.000 2.317 230 D HA 0.054 4.831 4.640 0.227 0.000 0.252 230 D C -1.687 174.329 176.300 -0.473 0.000 1.174 230 D CA -2.044 51.375 54.000 -0.969 0.000 0.866 230 D CB 2.056 42.455 40.800 -0.668 0.000 1.127 230 D HN 0.012 nan 8.370 nan 0.000 0.467 231 P HA -0.153 nan 4.420 nan 0.000 0.217 231 P C 0.912 178.150 177.300 -0.104 0.000 1.148 231 P CA 1.393 64.383 63.100 -0.183 0.000 0.828 231 P CB 0.287 31.916 31.700 -0.118 0.000 0.783 232 K N -1.843 118.473 120.400 -0.140 0.000 2.211 232 K HA -0.033 4.424 4.320 0.227 0.000 0.203 232 K C 1.002 177.458 176.600 -0.240 0.000 1.050 232 K CA 1.044 57.220 56.287 -0.185 0.000 0.945 232 K CB -0.342 31.874 32.500 -0.474 0.000 0.732 232 K HN 0.216 nan 8.250 nan 0.000 0.451 233 F N 0.966 120.686 119.950 -0.384 0.000 2.645 233 F HA 0.164 4.829 4.527 0.230 0.000 0.300 233 F C 0.312 175.719 175.800 -0.655 0.000 1.115 233 F CA -0.174 57.348 58.000 -0.797 0.000 1.355 233 F CB 0.245 38.800 39.000 -0.741 0.000 1.026 233 F HN -0.144 nan 8.300 nan 0.000 0.536 234 Q N -0.085 119.640 119.800 -0.125 0.000 2.399 234 Q HA 0.395 4.872 4.340 0.227 0.000 0.276 234 Q C -0.307 175.738 176.000 0.074 0.000 1.098 234 Q CA -0.847 54.937 55.803 -0.032 0.000 0.827 234 Q CB 1.668 30.373 28.738 -0.055 0.000 1.386 234 Q HN 0.040 nan 8.270 nan 0.000 0.443 235 K N 1.883 122.332 120.400 0.081 0.000 2.355 235 K HA 0.137 4.594 4.320 0.227 0.000 0.270 235 K C -1.620 175.004 176.600 0.040 0.000 1.003 235 K CA -0.917 55.417 56.287 0.079 0.000 0.957 235 K CB 0.332 32.869 32.500 0.062 0.000 0.939 235 K HN 0.470 nan 8.250 nan 0.000 0.482 236 P HA 0.130 nan 4.420 nan 0.000 0.266 236 P C 0.020 177.327 177.300 0.011 0.000 1.381 236 P CA 0.080 63.193 63.100 0.022 0.000 0.940 236 P CB 0.516 32.215 31.700 -0.002 0.000 1.435 237 R N -1.034 119.489 120.500 0.038 0.000 2.075 237 R HA 0.001 4.477 4.340 0.227 0.000 0.226 237 R C 1.996 178.342 176.300 0.077 0.000 1.114 237 R CA 0.655 56.762 56.100 0.012 0.000 0.972 237 R CB -0.997 29.355 30.300 0.086 0.000 0.869 237 R HN 0.051 nan 8.270 nan 0.000 0.437 238 F N 3.045 122.994 119.950 -0.001 0.000 2.106 238 F HA -0.314 4.350 4.527 0.229 0.000 0.299 238 F C 2.196 177.969 175.800 -0.045 0.000 1.082 238 F CA 1.680 59.678 58.000 -0.003 0.000 1.244 238 F CB -0.282 38.716 39.000 -0.004 0.000 0.997 238 F HN -0.118 nan 8.300 nan 0.000 0.486 239 K N 0.152 120.485 120.400 -0.110 0.000 2.148 239 K HA -0.169 4.287 4.320 0.227 0.000 0.204 239 K C 1.953 178.409 176.600 -0.240 0.000 1.050 239 K CA 1.594 57.736 56.287 -0.242 0.000 0.942 239 K CB -0.146 32.270 32.500 -0.140 0.000 0.724 239 K HN 0.428 nan 8.250 nan 0.000 0.446 240 E N -0.600 119.445 120.200 -0.258 0.000 2.072 240 E HA -0.185 4.301 4.350 0.227 0.000 0.191 240 E C 1.829 178.178 176.600 -0.417 0.000 0.985 240 E CA 1.104 57.297 56.400 -0.345 0.000 0.801 240 E CB -0.133 29.301 29.700 -0.444 0.000 0.750 240 E HN 0.357 nan 8.360 nan 0.000 0.452 241 Y N 0.650 120.760 120.300 -0.316 0.000 2.181 241 Y HA -0.176 4.512 4.550 0.229 0.000 0.288 241 Y C 2.185 177.923 175.900 -0.271 0.000 1.146 241 Y CA 0.655 58.486 58.100 -0.447 0.000 1.164 241 Y CB -0.351 37.744 38.460 -0.609 0.000 0.982 241 Y HN 0.024 nan 8.280 nan 0.000 0.515 242 L N -0.777 120.339 121.223 -0.178 0.000 2.083 242 L HA -0.207 4.270 4.340 0.227 0.000 0.209 242 L C 2.662 179.462 176.870 -0.117 0.000 1.083 242 L CA 1.894 56.619 54.840 -0.191 0.000 0.752 242 L CB -1.365 40.472 42.059 -0.370 0.000 0.899 242 L HN 0.235 nan 8.230 nan 0.000 0.433 243 S N -0.960 114.660 115.700 -0.132 0.000 2.383 243 S HA -0.134 4.472 4.470 0.227 0.000 0.227 243 S C 2.178 176.749 174.600 -0.048 0.000 1.026 243 S CA 1.067 59.211 58.200 -0.094 0.000 0.981 243 S CB -0.120 63.014 63.200 -0.110 0.000 0.818 243 S HN 0.424 nan 8.310 nan 0.000 0.472 244 A N 0.814 123.618 122.820 -0.027 0.000 1.930 244 A HA 0.042 4.498 4.320 0.227 0.000 0.217 244 A C 2.320 179.956 177.584 0.087 0.000 1.175 244 A CA 1.625 53.694 52.037 0.053 0.000 0.627 244 A CB -0.952 18.138 19.000 0.149 0.000 0.815 244 A HN 0.462 nan 8.150 nan 0.000 0.443 245 V N 0.799 120.777 119.914 0.107 0.000 2.343 245 V HA -0.292 3.965 4.120 0.227 0.000 0.247 245 V C 2.374 178.476 176.094 0.013 0.000 1.051 245 V CA 2.194 64.535 62.300 0.070 0.000 1.036 245 V CB -1.048 30.815 31.823 0.067 0.000 0.654 245 V HN 0.789 nan 8.190 nan 0.000 0.451 246 N N -0.305 118.394 118.700 -0.003 0.000 2.120 246 N HA -0.243 4.633 4.740 0.227 0.000 0.188 246 N C 1.960 177.464 175.510 -0.009 0.000 1.024 246 N CA 1.382 54.425 53.050 -0.013 0.000 0.852 246 N CB 0.001 38.473 38.487 -0.025 0.000 1.003 246 N HN 0.591 nan 8.380 nan 0.000 0.424 247 Q N 0.181 119.977 119.800 -0.008 0.000 2.167 247 Q HA -0.079 4.398 4.340 0.227 0.000 0.202 247 Q C 2.126 178.125 176.000 -0.003 0.000 0.970 247 Q CA 0.917 56.716 55.803 -0.006 0.000 0.855 247 Q CB 0.086 28.819 28.738 -0.009 0.000 0.911 247 Q HN 0.472 nan 8.270 nan 0.000 0.438 248 L N 0.011 121.230 121.223 -0.007 0.000 2.131 248 L HA -0.127 4.349 4.340 0.227 0.000 0.206 248 L C 1.956 178.828 176.870 0.004 0.000 1.087 248 L CA 0.943 55.775 54.840 -0.014 0.000 0.767 248 L CB -0.194 41.832 42.059 -0.055 0.000 0.917 248 L HN 0.180 nan 8.230 nan 0.000 0.441 249 D N 0.263 120.663 120.400 -0.001 0.000 2.178 249 D HA -0.221 4.555 4.640 0.227 0.000 0.202 249 D C 2.118 178.427 176.300 0.016 0.000 0.974 249 D CA 0.983 54.985 54.000 0.004 0.000 0.841 249 D CB 0.225 41.021 40.800 -0.007 0.000 0.953 249 D HN -0.086 nan 8.370 nan 0.000 0.478 250 K N 0.099 120.506 120.400 0.012 0.000 2.155 250 K HA 0.016 4.473 4.320 0.227 0.000 0.203 250 K C 2.041 178.656 176.600 0.024 0.000 1.052 250 K CA 0.635 56.929 56.287 0.012 0.000 0.948 250 K CB -0.519 31.983 32.500 0.003 0.000 0.728 250 K HN 0.291 nan 8.250 nan 0.000 0.448 251 L N -0.498 120.747 121.223 0.037 0.000 2.156 251 L HA -0.001 4.476 4.340 0.227 0.000 0.208 251 L C 1.975 178.909 176.870 0.108 0.000 1.095 251 L CA 1.357 56.233 54.840 0.060 0.000 0.770 251 L CB -0.307 41.791 42.059 0.066 0.000 0.914 251 L HN 0.238 nan 8.230 nan 0.000 0.439 252 A N -0.053 122.838 122.820 0.119 0.000 1.897 252 A HA -0.158 4.299 4.320 0.227 0.000 0.215 252 A C 2.263 179.918 177.584 0.117 0.000 1.181 252 A CA 1.466 53.608 52.037 0.175 0.000 0.620 252 A CB -0.267 18.824 19.000 0.151 0.000 0.821 252 A HN 0.412 nan 8.150 nan 0.000 0.443 253 K N -0.971 119.464 120.400 0.059 0.000 2.103 253 K HA -0.044 4.413 4.320 0.227 0.000 0.204 253 K C 2.038 178.639 176.600 0.001 0.000 1.052 253 K CA 1.528 57.830 56.287 0.025 0.000 0.945 253 K CB -0.314 32.196 32.500 0.015 0.000 0.722 253 K HN 0.377 nan 8.250 nan 0.000 0.443 254 T N 0.962 115.515 114.554 -0.002 0.000 2.746 254 T HA -0.085 4.401 4.350 0.227 0.000 0.267 254 T C 1.717 176.369 174.700 -0.080 0.000 1.039 254 T CA 1.249 63.331 62.100 -0.030 0.000 1.142 254 T CB 0.010 68.866 68.868 -0.021 0.000 0.866 254 T HN 0.227 nan 8.240 nan 0.000 0.444 255 R N -1.263 119.172 120.500 -0.109 0.000 2.237 255 R HA 0.171 4.648 4.340 0.227 0.000 0.195 255 R C 0.880 176.833 176.300 -0.578 0.000 0.956 255 R CA 0.605 56.501 56.100 -0.339 0.000 1.029 255 R CB 0.344 30.402 30.300 -0.402 0.000 0.972 255 R HN 0.413 nan 8.270 nan 0.000 0.493 256 Y N -1.463 118.792 120.300 -0.075 0.000 2.590 256 Y HA 0.288 4.975 4.550 0.228 0.000 0.263 256 Y C 1.136 176.907 175.900 -0.215 0.000 1.069 256 Y CA 0.093 58.086 58.100 -0.178 0.000 1.242 256 Y CB 1.404 39.663 38.460 -0.337 0.000 1.357 256 Y HN 0.148 nan 8.280 nan 0.000 0.556 257 G N 1.133 109.924 108.800 -0.016 0.000 2.160 257 G HA2 -0.287 3.810 3.960 0.227 0.000 0.251 257 G HA3 -0.287 3.810 3.960 0.227 0.000 0.251 257 G C 0.063 174.939 174.900 -0.041 0.000 1.008 257 G CA 0.407 45.486 45.100 -0.034 0.000 0.724 257 G HN 0.196 nan 8.290 nan 0.000 0.514 258 K N -0.193 120.184 120.400 -0.038 0.000 2.303 258 K HA 0.852 5.309 4.320 0.227 0.000 0.233 258 K C 0.407 177.074 176.600 0.112 0.000 1.046 258 K CA -0.357 55.951 56.287 0.035 0.000 0.895 258 K CB 1.269 33.678 32.500 -0.152 0.000 1.220 258 K HN 0.122 nan 8.250 nan 0.000 0.470 259 S N -0.721 115.080 115.700 0.169 0.000 2.704 259 S HA 0.184 4.790 4.470 0.227 0.000 0.305 259 S C 0.742 175.318 174.600 -0.041 0.000 1.107 259 S CA -0.755 57.427 58.200 -0.029 0.000 0.993 259 S CB 1.684 64.767 63.200 -0.195 0.000 1.110 259 S HN 0.391 nan 8.310 nan 0.000 0.534 260 V N 1.922 121.803 119.914 -0.055 0.000 2.469 260 V HA -0.111 4.146 4.120 0.227 0.000 0.251 260 V C 1.630 177.674 176.094 -0.083 0.000 1.064 260 V CA 1.791 64.064 62.300 -0.045 0.000 1.066 260 V CB -0.577 31.216 31.823 -0.051 0.000 0.667 260 V HN 0.838 nan 8.190 nan 0.000 0.461 261 I N -0.638 119.832 120.570 -0.165 0.000 2.394 261 I HA -0.245 4.061 4.170 0.227 0.000 0.251 261 I C 2.207 178.270 176.117 -0.090 0.000 1.136 261 I CA 1.921 63.108 61.300 -0.188 0.000 1.425 261 I CB -0.213 37.657 38.000 -0.215 0.000 1.079 261 I HN 0.517 nan 8.210 nan 0.000 0.425 262 H N -0.356 118.766 119.070 0.087 0.000 2.403 262 H HA -0.104 4.588 4.556 0.227 0.000 0.298 262 H C 2.054 177.518 175.328 0.227 0.000 1.059 262 H CA 0.773 56.939 56.048 0.196 0.000 1.363 262 H CB 0.191 30.112 29.762 0.265 0.000 1.410 262 H HN 0.257 nan 8.280 nan 0.000 0.528 263 L N 1.127 122.528 121.223 0.298 0.000 2.093 263 L HA -0.027 4.449 4.340 0.227 0.000 0.208 263 L C 2.291 179.208 176.870 0.079 0.000 1.085 263 L CA 1.589 56.566 54.840 0.230 0.000 0.755 263 L CB -1.088 41.085 42.059 0.190 0.000 0.904 263 L HN 0.268 nan 8.230 nan 0.000 0.435 264 A N -0.470 122.344 122.820 -0.010 0.000 1.908 264 A HA -0.152 4.305 4.320 0.227 0.000 0.218 264 A C 2.277 179.850 177.584 -0.017 0.000 1.181 264 A CA 2.053 54.040 52.037 -0.085 0.000 0.627 264 A CB -0.750 18.143 19.000 -0.178 0.000 0.818 264 A HN 0.337 nan 8.150 nan 0.000 0.445 265 V N -0.443 119.458 119.914 -0.022 0.000 2.407 265 V HA -0.142 4.114 4.120 0.227 0.000 0.245 265 V C 2.576 178.671 176.094 0.001 0.000 1.041 265 V CA 2.033 64.333 62.300 -0.000 0.000 1.040 265 V CB -0.777 31.066 31.823 0.035 0.000 0.671 265 V HN 0.582 nan 8.190 nan 0.000 0.455 266 R N -0.301 120.177 120.500 -0.037 0.000 2.081 266 R HA -0.226 4.251 4.340 0.227 0.000 0.235 266 R C 1.958 178.170 176.300 -0.148 0.000 1.131 266 R CA 2.029 58.001 56.100 -0.214 0.000 0.960 266 R CB -0.817 29.176 30.300 -0.513 0.000 0.856 266 R HN 0.622 nan 8.270 nan 0.000 0.436 267 W N 0.358 121.535 121.300 -0.205 0.000 2.358 267 W HA -0.112 4.684 4.660 0.226 0.000 0.303 267 W C 1.604 178.044 176.519 -0.131 0.000 1.208 267 W CA 1.734 58.979 57.345 -0.167 0.000 1.274 267 W CB -0.246 29.120 29.460 -0.156 0.000 1.138 267 W HN 0.085 nan 8.180 nan 0.000 0.515 268 I N 0.087 120.648 120.570 -0.014 0.000 2.142 268 I HA -0.331 3.975 4.170 0.227 0.000 0.240 268 I C 2.214 178.221 176.117 -0.183 0.000 1.078 268 I CA 1.072 62.287 61.300 -0.140 0.000 1.343 268 I CB -0.898 37.125 38.000 0.039 0.000 1.046 268 I HN -0.056 nan 8.210 nan 0.000 0.405 269 L N 0.210 121.353 121.223 -0.133 0.000 2.261 269 L HA -0.222 4.255 4.340 0.227 0.000 0.216 269 L C 1.415 178.175 176.870 -0.184 0.000 1.114 269 L CA 1.770 56.529 54.840 -0.134 0.000 0.777 269 L CB -0.850 41.135 42.059 -0.123 0.000 0.910 269 L HN 0.267 nan 8.230 nan 0.000 0.440 270 D N -1.660 118.584 120.400 -0.260 0.000 2.363 270 D HA 0.068 4.844 4.640 0.227 0.000 0.214 270 D C 0.605 176.721 176.300 -0.307 0.000 1.093 270 D CA 0.088 53.930 54.000 -0.262 0.000 0.837 270 D CB 0.412 41.055 40.800 -0.261 0.000 0.948 270 D HN 0.274 nan 8.370 nan 0.000 0.507 271 Q N 0.784 120.363 119.800 -0.368 0.000 2.221 271 Q HA 0.389 4.865 4.340 0.227 0.000 0.242 271 Q C -2.303 173.579 176.000 -0.197 0.000 0.940 271 Q CA -1.977 53.618 55.803 -0.347 0.000 0.896 271 Q CB 0.394 28.867 28.738 -0.443 0.000 1.226 271 Q HN -0.048 nan 8.270 nan 0.000 0.463 272 P HA 0.153 nan 4.420 nan 0.000 0.271 272 P C 0.281 177.507 177.300 -0.123 0.000 1.226 272 P CA 0.488 63.519 63.100 -0.114 0.000 0.765 272 P CB 0.391 32.039 31.700 -0.087 0.000 0.835 273 G N 2.081 110.817 108.800 -0.107 0.000 2.147 273 G HA2 -0.059 4.038 3.960 0.227 0.000 0.244 273 G HA3 -0.059 4.038 3.960 0.227 0.000 0.244 273 G C 0.197 175.022 174.900 -0.125 0.000 1.005 273 G CA -0.058 44.977 45.100 -0.109 0.000 0.713 273 G HN 0.858 nan 8.290 nan 0.000 0.515 274 A N -0.320 122.431 122.820 -0.115 0.000 2.304 274 A HA 0.739 5.195 4.320 0.227 0.000 0.314 274 A C 0.569 178.115 177.584 -0.063 0.000 1.187 274 A CA 0.152 52.135 52.037 -0.091 0.000 0.810 274 A CB 0.963 19.924 19.000 -0.065 0.000 1.183 274 A HN 0.090 nan 8.150 nan 0.000 0.487 275 D N 1.640 122.014 120.400 -0.044 0.000 2.716 275 D HA 0.190 4.967 4.640 0.227 0.000 0.273 275 D C 0.015 176.304 176.300 -0.018 0.000 1.024 275 D CA 1.033 55.014 54.000 -0.032 0.000 0.944 275 D CB 0.500 41.284 40.800 -0.026 0.000 1.186 275 D HN 0.535 nan 8.370 nan 0.000 0.485 276 I N 1.361 121.929 120.570 -0.003 0.000 2.439 276 I HA 0.380 4.687 4.170 0.227 0.000 0.285 276 I C -0.693 175.448 176.117 0.040 0.000 1.021 276 I CA -0.871 60.437 61.300 0.013 0.000 1.091 276 I CB 2.185 40.194 38.000 0.015 0.000 1.242 276 I HN -0.161 nan 8.210 nan 0.000 0.439 277 A N 7.888 130.741 122.820 0.055 0.000 2.289 277 A HA 0.685 5.141 4.320 0.227 0.000 0.298 277 A C -0.386 177.277 177.584 0.131 0.000 1.208 277 A CA -0.384 51.708 52.037 0.092 0.000 0.845 277 A CB 0.329 19.384 19.000 0.091 0.000 1.125 277 A HN 0.711 nan 8.150 nan 0.000 0.517 278 L N 2.989 124.299 121.223 0.145 0.000 2.290 278 L HA 0.267 4.743 4.340 0.227 0.000 0.284 278 L C -0.465 176.552 176.870 0.245 0.000 1.078 278 L CA -0.332 54.612 54.840 0.174 0.000 0.815 278 L CB 0.915 43.066 42.059 0.155 0.000 1.162 278 L HN 0.778 nan 8.230 nan 0.000 0.435 279 W N 4.330 125.651 121.300 0.036 0.000 2.336 279 W HA 0.508 5.303 4.660 0.225 0.000 0.315 279 W C -0.077 176.444 176.519 0.004 0.000 1.016 279 W CA -1.419 55.944 57.345 0.030 0.000 1.318 279 W CB 1.635 31.108 29.460 0.023 0.000 1.247 279 W HN 0.481 nan 8.180 nan 0.000 0.414 280 G N 3.162 112.173 108.800 0.352 0.000 2.432 280 G HA2 0.586 4.682 3.960 0.227 0.000 0.257 280 G HA3 0.586 4.682 3.960 0.227 0.000 0.257 280 G C -1.167 173.867 174.900 0.223 0.000 1.238 280 G CA -0.132 45.068 45.100 0.167 0.000 0.838 280 G HN 0.796 nan 8.290 nan 0.000 0.547 281 A N 2.295 125.147 122.820 0.054 0.000 2.589 281 A HA 0.737 5.193 4.320 0.227 0.000 0.296 281 A C 0.395 177.950 177.584 -0.049 0.000 1.062 281 A CA -0.763 51.298 52.037 0.040 0.000 0.686 281 A CB 1.332 20.344 19.000 0.021 0.000 1.282 281 A HN 0.946 nan 8.150 nan 0.000 0.404 282 R N 0.281 120.760 120.500 -0.035 0.000 2.531 282 R HA 0.404 4.880 4.340 0.227 0.000 0.316 282 R C -0.578 175.710 176.300 -0.020 0.000 0.955 282 R CA -0.111 55.959 56.100 -0.050 0.000 1.120 282 R CB 0.377 30.634 30.300 -0.072 0.000 1.361 282 R HN 0.398 nan 8.270 nan 0.000 0.534 283 K N 0.771 121.168 120.400 -0.005 0.000 2.498 283 K HA 0.347 4.804 4.320 0.227 0.000 0.254 283 K C -2.469 174.127 176.600 -0.007 0.000 0.933 283 K CA -2.233 54.055 56.287 0.001 0.000 0.806 283 K CB 2.892 35.405 32.500 0.021 0.000 1.301 283 K HN -0.348 nan 8.250 nan 0.000 0.432 284 P HA -0.185 nan 4.420 nan 0.000 0.218 284 P C 0.908 178.198 177.300 -0.016 0.000 1.146 284 P CA 1.157 64.243 63.100 -0.024 0.000 0.813 284 P CB 0.273 31.963 31.700 -0.017 0.000 0.778 285 G N -0.714 108.089 108.800 0.006 0.000 2.623 285 G HA2 -0.167 3.929 3.960 0.227 0.000 0.214 285 G HA3 -0.167 3.929 3.960 0.227 0.000 0.214 285 G C 1.307 176.230 174.900 0.038 0.000 1.138 285 G CA 0.041 45.153 45.100 0.020 0.000 0.794 285 G HN 0.310 nan 8.290 nan 0.000 0.535 286 Q N -0.485 119.342 119.800 0.045 0.000 2.515 286 Q HA 0.210 4.687 4.340 0.227 0.000 0.212 286 Q C 1.425 177.466 176.000 0.068 0.000 0.970 286 Q CA 0.297 56.160 55.803 0.099 0.000 0.941 286 Q CB 0.058 28.875 28.738 0.131 0.000 0.998 286 Q HN 0.443 nan 8.270 nan 0.000 0.518 287 L N -0.715 120.480 121.223 -0.045 0.000 2.857 287 L HA 0.140 4.616 4.340 0.227 0.000 0.249 287 L C 1.542 178.357 176.870 -0.092 0.000 1.172 287 L CA -0.075 54.658 54.840 -0.178 0.000 0.980 287 L CB 0.287 42.195 42.059 -0.253 0.000 1.299 287 L HN 0.134 nan 8.230 nan 0.000 0.535 288 E N 1.865 122.062 120.200 -0.005 0.000 2.038 288 E HA -0.148 4.338 4.350 0.227 0.000 0.195 288 E C 1.431 178.055 176.600 0.040 0.000 1.000 288 E CA 1.343 57.754 56.400 0.018 0.000 0.803 288 E CB 0.124 29.850 29.700 0.044 0.000 0.750 288 E HN 0.442 nan 8.360 nan 0.000 0.448 289 A N 0.580 123.464 122.820 0.107 0.000 3.202 289 A HA 0.200 4.657 4.320 0.227 0.000 0.258 289 A C 0.948 178.613 177.584 0.135 0.000 1.572 289 A CA -0.112 52.016 52.037 0.150 0.000 1.241 289 A CB -0.334 18.855 19.000 0.315 0.000 1.127 289 A HN 0.268 nan 8.150 nan 0.000 0.648 290 L N 0.081 121.318 121.223 0.023 0.000 2.341 290 L HA -0.059 4.417 4.340 0.227 0.000 0.214 290 L C 2.615 179.489 176.870 0.005 0.000 1.115 290 L CA 1.338 56.166 54.840 -0.021 0.000 0.820 290 L CB 0.082 42.061 42.059 -0.134 0.000 0.944 290 L HN 0.716 nan 8.230 nan 0.000 0.452 291 S N -1.526 114.172 115.700 -0.004 0.000 2.561 291 S HA -0.047 4.559 4.470 0.227 0.000 0.225 291 S C 1.453 176.046 174.600 -0.012 0.000 0.977 291 S CA 0.285 58.484 58.200 -0.002 0.000 0.926 291 S CB -0.106 63.092 63.200 -0.003 0.000 0.769 291 S HN 0.330 nan 8.310 nan 0.000 0.533 292 E N 1.112 121.267 120.200 -0.074 0.000 2.435 292 E HA 0.137 4.623 4.350 0.227 0.000 0.195 292 E C 1.409 178.008 176.600 -0.002 0.000 1.029 292 E CA 0.180 56.458 56.400 -0.203 0.000 0.865 292 E CB -0.068 29.224 29.700 -0.679 0.000 0.833 292 E HN 0.541 nan 8.360 nan 0.000 0.510 293 I N 0.727 121.367 120.570 0.116 0.000 3.059 293 I HA -0.020 4.286 4.170 0.227 0.000 0.270 293 I C 0.861 177.097 176.117 0.197 0.000 1.238 293 I CA 0.643 62.090 61.300 0.244 0.000 1.478 293 I CB -0.744 37.375 38.000 0.198 0.000 1.097 293 I HN -0.184 nan 8.210 nan 0.000 0.455 294 T N 0.560 115.212 114.554 0.164 0.000 2.907 294 T HA 0.541 5.028 4.350 0.227 0.000 0.284 294 T C 0.977 175.810 174.700 0.221 0.000 1.004 294 T CA 0.312 62.485 62.100 0.122 0.000 1.063 294 T CB 1.827 70.729 68.868 0.056 0.000 0.992 294 T HN 0.453 nan 8.240 nan 0.000 0.483 295 G N 1.580 110.487 108.800 0.178 0.000 2.163 295 G HA2 -0.116 3.981 3.960 0.227 0.000 0.213 295 G HA3 -0.116 3.981 3.960 0.227 0.000 0.213 295 G C -0.172 174.917 174.900 0.315 0.000 0.991 295 G CA -0.006 45.216 45.100 0.203 0.000 0.653 295 G HN 0.822 nan 8.290 nan 0.000 0.518 296 W N -1.202 120.070 121.300 -0.047 0.000 2.959 296 W HA 0.817 5.613 4.660 0.227 0.000 0.358 296 W C -0.860 175.602 176.519 -0.094 0.000 1.228 296 W CA -0.714 56.588 57.345 -0.071 0.000 1.183 296 W CB 0.830 30.215 29.460 -0.125 0.000 1.467 296 W HN 0.740 nan 8.180 nan 0.000 0.578 297 T N 0.907 115.387 114.554 -0.123 0.000 2.942 297 T HA 0.472 4.958 4.350 0.227 0.000 0.327 297 T C -1.534 173.070 174.700 -0.161 0.000 1.360 297 T CA -0.432 61.486 62.100 -0.303 0.000 1.055 297 T CB 1.241 70.011 68.868 -0.164 0.000 1.261 297 T HN 0.340 nan 8.240 nan 0.000 0.485 298 L N 4.437 125.537 121.223 -0.205 0.000 2.453 298 L HA 0.514 4.990 4.340 0.227 0.000 0.261 298 L C 0.892 177.787 176.870 0.041 0.000 1.179 298 L CA 0.055 54.880 54.840 -0.025 0.000 0.813 298 L CB 0.601 42.652 42.059 -0.014 0.000 1.110 298 L HN 0.891 nan 8.230 nan 0.000 0.466 299 N N -1.902 116.867 118.700 0.115 0.000 2.815 299 N HA 0.340 5.216 4.740 0.227 0.000 0.315 299 N C 0.621 176.180 175.510 0.082 0.000 1.320 299 N CA -0.165 52.940 53.050 0.091 0.000 0.846 299 N CB 0.220 38.776 38.487 0.114 0.000 1.344 299 N HN 0.435 nan 8.380 nan 0.000 0.593 300 S N -1.358 114.381 115.700 0.065 0.000 2.383 300 S HA -0.163 4.443 4.470 0.227 0.000 0.229 300 S C 1.218 175.859 174.600 0.070 0.000 1.030 300 S CA 0.888 59.123 58.200 0.058 0.000 1.002 300 S CB -0.535 62.691 63.200 0.044 0.000 0.829 300 S HN 0.554 nan 8.310 nan 0.000 0.467 301 E N 1.675 121.920 120.200 0.076 0.000 2.072 301 E HA -0.081 4.405 4.350 0.227 0.000 0.190 301 E C 1.771 178.426 176.600 0.092 0.000 0.982 301 E CA 1.056 57.500 56.400 0.073 0.000 0.803 301 E CB -0.479 29.260 29.700 0.065 0.000 0.755 301 E HN 0.621 nan 8.360 nan 0.000 0.453 302 D N 0.956 121.429 120.400 0.123 0.000 2.123 302 D HA -0.171 4.606 4.640 0.227 0.000 0.196 302 D C 1.955 178.338 176.300 0.138 0.000 0.992 302 D CA 0.881 54.971 54.000 0.150 0.000 0.833 302 D CB -0.103 40.823 40.800 0.210 0.000 0.954 302 D HN 0.186 nan 8.370 nan 0.000 0.455 303 Q N 0.661 120.545 119.800 0.141 0.000 2.061 303 Q HA -0.152 4.324 4.340 0.227 0.000 0.204 303 Q C 2.156 178.232 176.000 0.127 0.000 0.984 303 Q CA 0.982 56.884 55.803 0.164 0.000 0.846 303 Q CB -0.315 28.504 28.738 0.134 0.000 0.902 303 Q HN 0.335 nan 8.270 nan 0.000 0.421 304 K N 0.497 120.953 120.400 0.093 0.000 2.148 304 K HA -0.128 4.329 4.320 0.227 0.000 0.204 304 K C 1.155 177.790 176.600 0.058 0.000 1.050 304 K CA 1.196 57.526 56.287 0.071 0.000 0.942 304 K CB 0.215 32.749 32.500 0.057 0.000 0.724 304 K HN 0.054 nan 8.250 nan 0.000 0.446 305 D N 0.423 120.858 120.400 0.059 0.000 2.317 305 D HA -0.046 4.731 4.640 0.227 0.000 0.211 305 D C 1.683 178.001 176.300 0.030 0.000 0.966 305 D CA 0.681 54.707 54.000 0.043 0.000 0.876 305 D CB 0.174 41.002 40.800 0.047 0.000 0.927 305 D HN 0.315 nan 8.370 nan 0.000 0.519 306 I N 0.702 121.293 120.570 0.034 0.000 2.400 306 I HA -0.165 4.142 4.170 0.227 0.000 0.248 306 I C 1.871 177.975 176.117 -0.023 0.000 1.109 306 I CA 0.452 61.742 61.300 -0.016 0.000 1.425 306 I CB -0.069 37.902 38.000 -0.048 0.000 1.094 306 I HN -0.137 nan 8.210 nan 0.000 0.425 307 N N 0.654 119.366 118.700 0.021 0.000 2.149 307 N HA -0.145 4.731 4.740 0.227 0.000 0.188 307 N C 1.796 177.316 175.510 0.018 0.000 1.019 307 N CA 1.635 54.702 53.050 0.028 0.000 0.857 307 N CB -0.505 38.019 38.487 0.062 0.000 0.997 307 N HN 0.264 nan 8.380 nan 0.000 0.426 308 T N 1.260 115.824 114.554 0.017 0.000 2.821 308 T HA 0.067 4.554 4.350 0.227 0.000 0.267 308 T C 2.056 176.756 174.700 0.001 0.000 1.046 308 T CA 0.466 62.572 62.100 0.011 0.000 1.139 308 T CB -0.068 68.808 68.868 0.013 0.000 0.871 308 T HN 0.185 nan 8.240 nan 0.000 0.454 309 I N 0.804 121.371 120.570 -0.004 0.000 2.226 309 I HA -0.154 4.153 4.170 0.227 0.000 0.245 309 I C 2.166 178.277 176.117 -0.009 0.000 1.100 309 I CA 1.284 62.578 61.300 -0.010 0.000 1.374 309 I CB -0.364 37.628 38.000 -0.014 0.000 1.057 309 I HN 0.213 nan 8.210 nan 0.000 0.413 310 L N 0.084 121.305 121.223 -0.003 0.000 2.093 310 L HA -0.183 4.293 4.340 0.227 0.000 0.208 310 L C 2.524 179.393 176.870 -0.003 0.000 1.085 310 L CA 1.132 55.979 54.840 0.013 0.000 0.755 310 L CB -0.491 41.582 42.059 0.023 0.000 0.904 310 L HN 0.195 nan 8.230 nan 0.000 0.435 311 E N 0.442 120.642 120.200 -0.000 0.000 2.208 311 E HA -0.159 4.327 4.350 0.227 0.000 0.193 311 E C 1.686 178.276 176.600 -0.017 0.000 0.988 311 E CA 1.010 57.408 56.400 -0.003 0.000 0.828 311 E CB 0.120 29.825 29.700 0.007 0.000 0.763 311 E HN 0.340 nan 8.360 nan 0.000 0.478 312 N N -1.238 117.448 118.700 -0.022 0.000 2.373 312 N HA 0.033 4.910 4.740 0.227 0.000 0.181 312 N C 0.697 176.178 175.510 -0.050 0.000 1.082 312 N CA 0.953 53.985 53.050 -0.030 0.000 0.885 312 N CB 0.518 38.991 38.487 -0.023 0.000 0.977 312 N HN 0.105 nan 8.380 nan 0.000 0.462 313 T N 0.106 114.622 114.554 -0.064 0.000 3.018 313 T HA 0.285 4.771 4.350 0.227 0.000 0.246 313 T C 0.661 175.265 174.700 -0.160 0.000 1.026 313 T CA 0.075 62.115 62.100 -0.101 0.000 1.081 313 T CB 0.892 69.703 68.868 -0.096 0.000 0.970 313 T HN -0.050 nan 8.240 nan 0.000 0.475 314 I N 2.074 122.547 120.570 -0.162 0.000 2.336 314 I HA 0.383 4.690 4.170 0.227 0.000 0.292 314 I C 1.032 177.065 176.117 -0.139 0.000 0.991 314 I CA -0.192 60.970 61.300 -0.229 0.000 1.227 314 I CB 1.351 39.204 38.000 -0.246 0.000 1.366 314 I HN 0.027 nan 8.210 nan 0.000 0.466 315 S N 3.652 119.267 115.700 -0.141 0.000 2.345 315 S HA -0.111 4.495 4.470 0.227 0.000 0.220 315 S C 0.427 174.996 174.600 -0.053 0.000 1.031 315 S CA 1.155 59.305 58.200 -0.083 0.000 0.996 315 S CB -0.069 63.084 63.200 -0.077 0.000 0.882 315 S HN 0.776 nan 8.310 nan 0.000 0.445 316 D N 0.738 121.107 120.400 -0.050 0.000 2.616 316 D HA 0.423 5.200 4.640 0.227 0.000 0.238 316 D C -2.988 173.320 176.300 0.013 0.000 1.354 316 D CA -1.480 52.513 54.000 -0.011 0.000 0.970 316 D CB 1.143 41.941 40.800 -0.002 0.000 1.369 316 D HN -0.073 nan 8.370 nan 0.000 0.585 317 P HA 0.182 nan 4.420 nan 0.000 0.266 317 P C -1.193 176.164 177.300 0.095 0.000 1.195 317 P CA -0.432 62.718 63.100 0.083 0.000 0.768 317 P CB 0.914 32.665 31.700 0.085 0.000 0.838 318 V N 2.075 122.064 119.914 0.125 0.000 2.925 318 V HA 0.765 5.022 4.120 0.227 0.000 0.311 318 V C 0.215 176.390 176.094 0.135 0.000 1.104 318 V CA -0.371 61.999 62.300 0.117 0.000 0.954 318 V CB 2.147 34.033 31.823 0.105 0.000 1.022 318 V HN 0.728 nan 8.190 nan 0.000 0.427 319 G N 4.074 112.959 108.800 0.142 0.000 2.557 319 G HA2 0.556 4.653 3.960 0.227 0.000 0.292 319 G HA3 0.556 4.653 3.960 0.227 0.000 0.292 319 G C -2.078 172.959 174.900 0.228 0.000 1.237 319 G CA -0.798 44.402 45.100 0.167 0.000 0.978 319 G HN 0.648 nan 8.290 nan 0.000 0.498 320 P HA 0.095 nan 4.420 nan 0.000 0.254 320 P C 0.828 178.309 177.300 0.303 0.000 1.494 320 P CA 0.058 63.379 63.100 0.369 0.000 0.961 320 P CB 0.385 32.284 31.700 0.332 0.000 1.493 321 E N 0.582 120.944 120.200 0.271 0.000 2.510 321 E HA -0.129 4.358 4.350 0.227 0.000 0.202 321 E C 0.649 177.348 176.600 0.165 0.000 1.072 321 E CA -0.018 56.507 56.400 0.209 0.000 0.883 321 E CB -1.077 28.732 29.700 0.182 0.000 0.818 321 E HN 0.330 nan 8.360 nan 0.000 0.548 325 P HA 0.735 nan 4.420 nan 0.000 0.285 325 P C -2.826 174.275 177.300 -0.333 0.000 1.269 325 P CA -1.168 61.642 63.100 -0.483 0.000 0.844 325 P CB 1.060 32.414 31.700 -0.577 0.000 1.094 326 P HA 0.150 nan 4.420 nan 0.000 0.280 326 P C -0.065 177.217 177.300 -0.031 0.000 1.272 326 P CA -0.148 62.898 63.100 -0.090 0.000 0.819 326 P CB 0.719 32.385 31.700 -0.056 0.000 1.122 327 T N -2.592 111.947 114.554 -0.025 0.000 2.810 327 T HA 0.251 4.738 4.350 0.227 0.000 0.277 327 T C 1.436 176.125 174.700 -0.018 0.000 0.973 327 T CA -0.441 61.664 62.100 0.009 0.000 0.949 327 T CB 0.753 69.614 68.868 -0.012 0.000 1.075 327 T HN 0.376 nan 8.240 nan 0.000 0.537 328 R N 0.304 120.788 120.500 -0.027 0.000 2.083 328 R HA -0.109 4.368 4.340 0.227 0.000 0.237 328 R C 1.969 178.139 176.300 -0.217 0.000 1.137 328 R CA 1.982 57.974 56.100 -0.180 0.000 0.951 328 R CB -0.374 29.855 30.300 -0.118 0.000 0.851 328 R HN 0.810 nan 8.270 nan 0.000 0.434 329 E N 0.429 120.553 120.200 -0.127 0.000 2.505 329 E HA -0.093 4.394 4.350 0.227 0.000 0.197 329 E C -0.524 176.015 176.600 -0.102 0.000 1.111 329 E CA 0.392 56.726 56.400 -0.110 0.000 0.887 329 E CB 0.076 29.733 29.700 -0.071 0.000 0.913 329 E HN 0.540 nan 8.360 nan 0.000 0.517 330 E N 0.705 120.835 120.200 -0.117 0.000 3.626 330 E HA 0.232 4.718 4.350 0.227 0.000 0.245 330 E C 0.362 176.900 176.600 -0.103 0.000 1.236 330 E CA -0.047 56.297 56.400 -0.093 0.000 1.072 330 E CB -0.125 29.536 29.700 -0.066 0.000 1.309 330 E HN 0.220 nan 8.360 nan 0.000 0.400 331 I N -3.039 117.453 120.570 -0.130 0.000 4.272 331 I HA 0.231 4.537 4.170 0.227 0.000 0.283 331 I C -1.519 174.535 176.117 -0.106 0.000 1.104 331 I CA -0.608 60.620 61.300 -0.120 0.000 1.336 331 I CB -1.250 36.650 38.000 -0.167 0.000 1.833 331 I HN 0.113 nan 8.210 nan 0.000 0.429 332 P HA 0.737 nan 4.420 nan 0.000 0.345 332 P C -0.046 177.210 177.300 -0.075 0.000 1.344 332 P CA 0.115 63.155 63.100 -0.100 0.000 0.803 332 P CB 0.941 32.564 31.700 -0.128 0.000 1.876 333 G N 0.000 108.761 108.800 -0.065 0.000 5.446 333 G HA2 0.000 4.096 3.960 0.227 0.000 0.244 333 G HA3 0.000 4.096 3.960 0.227 0.000 0.244 333 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925