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 3app_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.066 52.037 0.047 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 A N 1.508 124.370 122.820 0.071 0.000 2.386 2 A HA 0.866 5.194 4.320 0.013 0.000 0.248 2 A C 0.696 178.372 177.584 0.153 0.000 1.082 2 A CA 0.528 52.620 52.037 0.093 0.000 0.789 2 A CB 0.132 19.180 19.000 0.080 0.000 1.025 2 A HN 2.545 nan 8.150 nan 0.000 0.490 3 S N -0.168 115.635 115.700 0.171 0.000 2.565 3 S HA 0.840 5.318 4.470 0.013 0.000 0.269 3 S C -0.541 174.223 174.600 0.273 0.000 1.153 3 S CA -0.017 58.351 58.200 0.281 0.000 0.835 3 S CB 1.260 64.581 63.200 0.203 0.000 1.122 3 S HN 2.392 nan 8.310 nan 0.000 0.462 4 G N -0.024 109.047 108.800 0.451 0.000 2.579 4 G HA2 0.558 4.526 3.960 0.013 0.000 0.292 4 G HA3 0.558 4.526 3.960 0.013 0.000 0.292 4 G C -2.059 173.175 174.900 0.558 0.000 1.484 4 G CA -0.428 44.901 45.100 0.381 0.000 0.813 4 G HN 1.265 nan 8.290 nan 0.000 0.515 5 V N 0.421 120.583 119.914 0.414 0.000 2.487 5 V HA 0.792 4.920 4.120 0.013 0.000 0.298 5 V C 0.400 176.681 176.094 0.310 0.000 1.028 5 V CA -0.404 62.140 62.300 0.407 0.000 0.860 5 V CB 1.236 33.266 31.823 0.346 0.000 0.991 5 V HN 1.378 nan 8.190 nan 0.000 0.427 6 A N 3.265 126.294 122.820 0.348 0.000 2.337 6 A HA 0.823 5.151 4.320 0.013 0.000 0.329 6 A C 0.050 177.734 177.584 0.166 0.000 1.146 6 A CA -0.478 51.696 52.037 0.228 0.000 0.800 6 A CB 1.200 20.345 19.000 0.241 0.000 1.220 6 A HN 0.694 nan 8.150 nan 0.000 0.472 7 T N 2.365 116.967 114.554 0.080 0.000 2.882 7 T HA 0.470 4.828 4.350 0.013 0.000 0.287 7 T C 0.085 174.794 174.700 0.015 0.000 0.992 7 T CA -0.346 61.785 62.100 0.052 0.000 1.076 7 T CB 0.591 69.481 68.868 0.037 0.000 0.961 7 T HN 0.858 nan 8.240 nan 0.000 0.490 8 N N 0.385 119.105 118.700 0.033 0.000 2.384 8 N HA 0.638 5.386 4.740 0.013 0.000 0.301 8 N C -1.287 174.271 175.510 0.079 0.000 1.133 8 N CA -0.760 52.321 53.050 0.052 0.000 0.853 8 N CB 1.329 39.887 38.487 0.117 0.000 1.241 8 N HN 0.360 nan 8.380 nan 0.000 0.502 9 T N 0.638 115.231 114.554 0.065 0.000 2.881 9 T HA 0.495 4.853 4.350 0.013 0.000 0.290 9 T C -2.910 171.729 174.700 -0.102 0.000 1.000 9 T CA -1.093 61.013 62.100 0.009 0.000 0.978 9 T CB 1.848 70.696 68.868 -0.034 0.000 0.997 9 T HN 0.498 nan 8.240 nan 0.000 0.443 10 P HA 0.234 nan 4.420 nan 0.000 0.275 10 P C 0.364 177.476 177.300 -0.313 0.000 1.228 10 P CA -0.280 62.457 63.100 -0.605 0.000 0.786 10 P CB 0.407 31.760 31.700 -0.578 0.000 0.927 11 T N -0.928 113.450 114.554 -0.293 0.000 2.793 11 T HA 0.521 4.879 4.350 0.013 0.000 0.299 11 T C 0.493 175.104 174.700 -0.149 0.000 1.038 11 T CA -0.741 61.263 62.100 -0.161 0.000 0.948 11 T CB -0.081 68.726 68.868 -0.102 0.000 1.231 11 T HN 0.467 nan 8.240 nan 0.000 0.538 12 A N 0.643 123.403 122.820 -0.099 0.000 2.567 12 A HA 0.246 4.574 4.320 0.013 0.000 0.240 12 A C 0.909 178.432 177.584 -0.102 0.000 1.053 12 A CA 0.408 52.390 52.037 -0.091 0.000 0.755 12 A CB -1.547 17.417 19.000 -0.060 0.000 0.978 12 A HN 1.035 nan 8.150 nan 0.000 0.507 13 N N 0.606 119.218 118.700 -0.147 0.000 2.778 13 N HA -0.198 4.550 4.740 0.013 0.000 0.249 13 N C -0.566 174.815 175.510 -0.215 0.000 1.069 13 N CA 0.765 53.656 53.050 -0.265 0.000 0.831 13 N CB -0.881 37.340 38.487 -0.444 0.000 1.142 13 N HN 0.823 nan 8.380 nan 0.000 0.573 14 D N -1.313 119.010 120.400 -0.128 0.000 2.800 14 D HA -0.192 4.455 4.640 0.013 0.000 0.232 14 D C 0.857 177.187 176.300 0.050 0.000 1.137 14 D CA 1.269 55.200 54.000 -0.116 0.000 0.718 14 D CB -1.204 39.674 40.800 0.130 0.000 1.084 14 D HN 0.689 nan 8.370 nan 0.000 0.432 15 E N 0.397 120.635 120.200 0.063 0.000 2.110 15 E HA -0.157 4.201 4.350 0.013 0.000 0.193 15 E C 0.783 177.472 176.600 0.148 0.000 0.988 15 E CA 1.339 57.859 56.400 0.201 0.000 0.804 15 E CB 0.392 30.186 29.700 0.157 0.000 0.745 15 E HN 0.701 nan 8.360 nan 0.000 0.458 16 E N -2.136 118.074 120.200 0.016 0.000 2.445 16 E HA 0.263 4.621 4.350 0.013 0.000 0.279 16 E C -1.553 174.977 176.600 -0.118 0.000 1.018 16 E CA -0.907 55.547 56.400 0.089 0.000 0.816 16 E CB 0.692 30.456 29.700 0.107 0.000 1.356 16 E HN -0.066 nan 8.360 nan 0.000 0.462 17 Y N 0.581 120.938 120.300 0.095 0.000 2.331 17 Y HA 0.420 4.978 4.550 0.013 0.000 0.334 17 Y C -0.203 175.713 175.900 0.027 0.000 0.960 17 Y CA -0.828 57.311 58.100 0.064 0.000 1.130 17 Y CB 1.584 40.099 38.460 0.092 0.000 1.164 17 Y HN 0.547 nan 8.280 nan 0.000 0.458 18 I N -0.341 120.260 120.570 0.050 0.000 2.648 18 I HA 0.934 5.111 4.170 0.013 0.000 0.304 18 I C -0.460 175.592 176.117 -0.109 0.000 1.009 18 I CA -0.464 60.822 61.300 -0.023 0.000 1.114 18 I CB 2.287 40.266 38.000 -0.035 0.000 1.293 18 I HN 0.407 nan 8.210 nan 0.000 0.449 19 T N 3.760 118.177 114.554 -0.229 0.000 2.912 19 T HA 0.517 4.875 4.350 0.013 0.000 0.299 19 T C -2.861 171.730 174.700 -0.182 0.000 1.052 19 T CA -1.038 60.861 62.100 -0.335 0.000 0.996 19 T CB 2.018 70.299 68.868 -0.978 0.000 1.070 19 T HN 0.536 nan 8.240 nan 0.000 0.465 20 P HA 0.485 nan 4.420 nan 0.000 0.279 20 P C -1.165 176.102 177.300 -0.056 0.000 1.239 20 P CA -0.421 62.638 63.100 -0.068 0.000 0.789 20 P CB 0.914 32.582 31.700 -0.052 0.000 0.933 21 V N 3.162 123.040 119.914 -0.060 0.000 2.638 21 V HA 0.327 4.455 4.120 0.013 0.000 0.306 21 V C 0.091 176.122 176.094 -0.105 0.000 1.052 21 V CA -0.375 61.861 62.300 -0.105 0.000 0.885 21 V CB 2.218 33.961 31.823 -0.134 0.000 0.999 21 V HN 0.482 nan 8.190 nan 0.000 0.424 22 T N 6.242 120.729 114.554 -0.112 0.000 2.749 22 T HA 0.669 5.027 4.350 0.013 0.000 0.287 22 T C -0.276 174.365 174.700 -0.098 0.000 0.970 22 T CA -0.046 62.007 62.100 -0.078 0.000 0.980 22 T CB 0.511 69.349 68.868 -0.050 0.000 0.924 22 T HN 0.420 nan 8.240 nan 0.000 0.456 23 I N 2.137 122.658 120.570 -0.082 0.000 2.410 23 I HA 0.452 4.630 4.170 0.013 0.000 0.286 23 I C 1.068 177.203 176.117 0.029 0.000 1.009 23 I CA -0.776 60.460 61.300 -0.105 0.000 1.111 23 I CB 1.474 39.296 38.000 -0.298 0.000 1.262 23 I HN 0.866 nan 8.210 nan 0.000 0.443 24 G N 4.393 113.218 108.800 0.042 0.000 2.356 24 G HA2 -0.124 3.844 3.960 0.013 0.000 0.296 24 G HA3 -0.124 3.844 3.960 0.013 0.000 0.296 24 G C 1.026 175.971 174.900 0.075 0.000 1.022 24 G CA 0.736 45.896 45.100 0.100 0.000 0.961 24 G HN 1.504 nan 8.290 nan 0.000 0.510 25 G N -2.384 106.439 108.800 0.039 0.000 2.234 25 G HA2 -0.132 3.836 3.960 0.013 0.000 0.260 25 G HA3 -0.132 3.836 3.960 0.013 0.000 0.260 25 G C 0.471 175.387 174.900 0.027 0.000 0.987 25 G CA 0.933 46.050 45.100 0.028 0.000 0.625 25 G HN 1.696 nan 8.290 nan 0.000 0.532 26 T N 1.958 116.538 114.554 0.045 0.000 2.795 26 T HA 0.575 4.933 4.350 0.013 0.000 0.282 26 T C 0.133 174.844 174.700 0.018 0.000 0.980 26 T CA 0.258 62.383 62.100 0.043 0.000 1.012 26 T CB 1.721 70.641 68.868 0.088 0.000 0.936 26 T HN 0.189 nan 8.240 nan 0.000 0.457 27 T N 4.942 119.499 114.554 0.004 0.000 2.767 27 T HA 0.529 4.887 4.350 0.013 0.000 0.288 27 T C -0.163 174.527 174.700 -0.016 0.000 0.963 27 T CA -0.622 61.468 62.100 -0.016 0.000 1.019 27 T CB 0.277 69.132 68.868 -0.021 0.000 0.923 27 T HN 0.279 nan 8.240 nan 0.000 0.468 28 L N 3.156 124.359 121.223 -0.032 0.000 2.333 28 L HA 0.548 4.895 4.340 0.013 0.000 0.269 28 L C -0.116 176.724 176.870 -0.050 0.000 1.010 28 L CA -1.178 53.641 54.840 -0.035 0.000 0.818 28 L CB 1.664 43.699 42.059 -0.040 0.000 1.306 28 L HN 0.490 nan 8.230 nan 0.000 0.430 29 N N 3.002 121.669 118.700 -0.054 0.000 2.485 29 N HA 0.523 5.271 4.740 0.013 0.000 0.243 29 N C -0.804 174.674 175.510 -0.054 0.000 0.987 29 N CA -0.149 52.867 53.050 -0.058 0.000 0.940 29 N CB 1.294 39.742 38.487 -0.064 0.000 1.122 29 N HN 0.397 nan 8.380 nan 0.000 0.509 30 L N 0.950 122.158 121.223 -0.026 0.000 2.322 30 L HA 0.484 4.832 4.340 0.013 0.000 0.269 30 L C 0.723 177.643 176.870 0.083 0.000 1.012 30 L CA -0.943 53.895 54.840 -0.003 0.000 0.815 30 L CB 1.846 43.901 42.059 -0.006 0.000 1.295 30 L HN 0.395 nan 8.230 nan 0.000 0.438 31 N N 0.719 119.465 118.700 0.076 0.000 2.419 31 N HA 0.275 5.023 4.740 0.013 0.000 0.264 31 N C -1.270 174.413 175.510 0.287 0.000 1.031 31 N CA -0.619 52.528 53.050 0.160 0.000 0.951 31 N CB 0.677 39.237 38.487 0.122 0.000 1.101 31 N HN 0.225 nan 8.380 nan 0.000 0.488 32 F N 2.000 121.915 119.950 -0.058 0.000 2.438 32 F HA 0.201 4.736 4.527 0.014 0.000 0.356 32 F C 0.587 176.359 175.800 -0.048 0.000 1.099 32 F CA -0.744 57.140 58.000 -0.194 0.000 1.185 32 F CB 0.821 39.492 39.000 -0.548 0.000 1.115 32 F HN 0.437 nan 8.300 nan 0.000 0.526 33 D N 1.748 122.189 120.400 0.068 0.000 2.473 33 D HA 0.121 4.768 4.640 0.013 0.000 0.253 33 D C 0.734 177.114 176.300 0.133 0.000 1.233 33 D CA -0.287 53.801 54.000 0.147 0.000 0.908 33 D CB 1.235 42.143 40.800 0.180 0.000 1.170 33 D HN 0.561 nan 8.370 nan 0.000 0.558 34 T N -0.001 114.658 114.554 0.176 0.000 3.160 34 T HA 0.132 4.490 4.350 0.013 0.000 0.257 34 T C 1.463 176.445 174.700 0.470 0.000 1.147 34 T CA 0.459 62.713 62.100 0.257 0.000 1.064 34 T CB 0.110 69.051 68.868 0.121 0.000 0.949 34 T HN 0.305 nan 8.240 nan 0.000 0.526 35 G N 0.816 109.873 108.800 0.429 0.000 3.088 35 G HA2 0.393 4.361 3.960 0.013 0.000 0.217 35 G HA3 0.393 4.361 3.960 0.013 0.000 0.217 35 G C 0.347 175.581 174.900 0.557 0.000 1.159 35 G CA 0.143 45.570 45.100 0.545 0.000 0.760 35 G HN 0.774 nan 8.290 nan 0.000 0.550 36 S N -2.012 113.919 115.700 0.386 0.000 2.618 36 S HA 0.690 5.168 4.470 0.013 0.000 0.277 36 S C -0.203 174.506 174.600 0.182 0.000 1.138 36 S CA -0.006 58.371 58.200 0.294 0.000 0.844 36 S CB 1.943 65.336 63.200 0.322 0.000 1.127 36 S HN 0.609 nan 8.310 nan 0.000 0.474 37 A N 0.703 123.600 122.820 0.127 0.000 2.606 37 A HA 0.558 4.886 4.320 0.013 0.000 0.290 37 A C -0.665 176.945 177.584 0.044 0.000 1.174 37 A CA -0.358 51.723 52.037 0.073 0.000 0.958 37 A CB -0.500 18.535 19.000 0.057 0.000 1.194 37 A HN 0.735 nan 8.150 nan 0.000 0.526 38 D N -0.408 120.027 120.400 0.059 0.000 2.198 38 D HA 0.470 5.118 4.640 0.013 0.000 0.247 38 D C -0.710 175.559 176.300 -0.053 0.000 1.010 38 D CA -0.025 53.979 54.000 0.007 0.000 0.880 38 D CB 1.949 42.788 40.800 0.065 0.000 1.209 38 D HN 0.183 nan 8.370 nan 0.000 0.451 39 L N 4.263 125.401 121.223 -0.142 0.000 2.335 39 L HA 0.431 4.779 4.340 0.013 0.000 0.268 39 L C -1.273 175.454 176.870 -0.238 0.000 1.037 39 L CA -0.608 54.105 54.840 -0.212 0.000 0.895 39 L CB 0.091 42.029 42.059 -0.201 0.000 1.266 39 L HN 0.480 nan 8.230 nan 0.000 0.439 40 W N 5.715 126.787 121.300 -0.380 0.000 2.689 40 W HA 0.734 5.402 4.660 0.013 0.000 0.340 40 W C -1.553 174.855 176.519 -0.186 0.000 1.060 40 W CA -0.959 56.101 57.345 -0.474 0.000 1.218 40 W CB 1.109 30.058 29.460 -0.851 0.000 1.410 40 W HN 0.224 nan 8.180 nan 0.000 0.528 41 V N -0.122 119.917 119.914 0.209 0.000 3.078 41 V HA 0.578 4.705 4.120 0.013 0.000 0.311 41 V C -0.980 175.373 176.094 0.433 0.000 1.138 41 V CA -1.297 61.106 62.300 0.173 0.000 1.007 41 V CB 1.885 33.720 31.823 0.020 0.000 1.045 41 V HN 0.489 nan 8.190 nan 0.000 0.432 42 F N 2.796 122.839 119.950 0.154 0.000 2.563 42 F HA 0.618 5.153 4.527 0.014 0.000 0.363 42 F C 1.146 177.054 175.800 0.180 0.000 1.123 42 F CA 1.336 59.431 58.000 0.158 0.000 1.307 42 F CB 1.238 40.240 39.000 0.003 0.000 1.115 42 F HN 1.022 nan 8.300 nan 0.000 0.592 43 S N -0.488 115.384 115.700 0.288 0.000 2.685 43 S HA 0.370 4.848 4.470 0.013 0.000 0.282 43 S C 0.476 175.155 174.600 0.133 0.000 1.159 43 S CA -0.095 58.237 58.200 0.220 0.000 0.833 43 S CB 1.266 64.599 63.200 0.222 0.000 1.151 43 S HN 0.631 nan 8.310 nan 0.000 0.485 44 T N -1.695 112.891 114.554 0.052 0.000 3.113 44 T HA 0.129 4.487 4.350 0.013 0.000 0.263 44 T C 0.855 175.572 174.700 0.028 0.000 1.143 44 T CA 0.921 63.036 62.100 0.024 0.000 1.090 44 T CB -0.642 68.203 68.868 -0.038 0.000 0.922 44 T HN 0.714 nan 8.240 nan 0.000 0.521 45 E N 0.547 120.775 120.200 0.046 0.000 2.435 45 E HA 0.212 4.570 4.350 0.013 0.000 0.195 45 E C 0.382 177.008 176.600 0.042 0.000 1.029 45 E CA -0.060 56.370 56.400 0.051 0.000 0.865 45 E CB -0.041 29.711 29.700 0.087 0.000 0.833 45 E HN 0.540 nan 8.360 nan 0.000 0.510 46 L N 1.827 123.078 121.223 0.046 0.000 2.453 46 L HA 0.188 4.536 4.340 0.013 0.000 0.261 46 L C -2.110 174.784 176.870 0.040 0.000 1.179 46 L CA -2.186 52.670 54.840 0.027 0.000 0.813 46 L CB -0.041 42.033 42.059 0.025 0.000 1.110 46 L HN -0.243 nan 8.230 nan 0.000 0.466 47 P HA -0.038 nan 4.420 nan 0.000 0.265 47 P C 0.024 177.361 177.300 0.062 0.000 1.193 47 P CA 0.105 63.229 63.100 0.041 0.000 0.765 47 P CB 0.802 32.523 31.700 0.035 0.000 0.823 48 A N 3.456 126.311 122.820 0.058 0.000 1.997 48 A HA -0.255 4.073 4.320 0.013 0.000 0.221 48 A C 2.177 179.812 177.584 0.086 0.000 1.172 48 A CA 2.520 54.598 52.037 0.068 0.000 0.645 48 A CB -1.613 17.417 19.000 0.050 0.000 0.813 48 A HN 0.617 nan 8.150 nan 0.000 0.454 49 S N -1.045 114.703 115.700 0.080 0.000 2.428 49 S HA -0.162 4.316 4.470 0.013 0.000 0.230 49 S C 1.782 176.458 174.600 0.127 0.000 1.014 49 S CA 1.262 59.515 58.200 0.088 0.000 0.957 49 S CB -0.360 62.881 63.200 0.068 0.000 0.784 49 S HN 0.709 nan 8.310 nan 0.000 0.499 50 Q N 0.324 120.206 119.800 0.138 0.000 2.398 50 Q HA 0.145 4.493 4.340 0.013 0.000 0.204 50 Q C 2.097 178.277 176.000 0.300 0.000 0.932 50 Q CA 0.508 56.426 55.803 0.192 0.000 0.916 50 Q CB -0.031 28.778 28.738 0.120 0.000 1.024 50 Q HN 0.718 nan 8.270 nan 0.000 0.504 51 Q N 0.508 120.458 119.800 0.251 0.000 2.311 51 Q HA -0.002 4.346 4.340 0.013 0.000 0.203 51 Q C 0.686 176.869 176.000 0.305 0.000 0.954 51 Q CA 0.327 56.310 55.803 0.300 0.000 0.885 51 Q CB 0.257 29.115 28.738 0.199 0.000 0.963 51 Q HN 0.131 nan 8.270 nan 0.000 0.471 52 S N -0.050 115.793 115.700 0.238 0.000 2.537 52 S HA 0.306 4.784 4.470 0.013 0.000 0.286 52 S C 1.007 175.696 174.600 0.150 0.000 1.299 52 S CA 0.282 58.578 58.200 0.161 0.000 1.067 52 S CB 0.815 64.081 63.200 0.109 0.000 0.864 52 S HN 0.533 nan 8.310 nan 0.000 0.494 53 G N 2.293 111.102 108.800 0.015 0.000 2.137 53 G HA2 -0.154 3.814 3.960 0.013 0.000 0.237 53 G HA3 -0.154 3.814 3.960 0.013 0.000 0.237 53 G C -0.055 174.575 174.900 -0.449 0.000 1.002 53 G CA 0.242 45.239 45.100 -0.171 0.000 0.702 53 G HN 0.999 nan 8.290 nan 0.000 0.515 54 H N -0.728 118.296 119.070 -0.077 0.000 2.980 54 H HA 0.553 5.117 4.556 0.013 0.000 0.367 54 H C -0.617 174.668 175.328 -0.072 0.000 1.206 54 H CA -0.235 55.715 56.048 -0.164 0.000 1.126 54 H CB 1.828 31.375 29.762 -0.358 0.000 1.838 54 H HN 0.143 nan 8.280 nan 0.000 0.552 55 S N 1.621 117.350 115.700 0.048 0.000 2.499 55 S HA 0.355 4.833 4.470 0.013 0.000 0.279 55 S C 0.336 175.003 174.600 0.111 0.000 1.219 55 S CA -0.758 57.474 58.200 0.052 0.000 1.062 55 S CB 0.864 64.075 63.200 0.018 0.000 0.978 55 S HN 0.437 nan 8.310 nan 0.000 0.489 56 V N 1.948 121.941 119.914 0.133 0.000 2.864 56 V HA 0.637 4.765 4.120 0.013 0.000 0.314 56 V C -0.877 175.332 176.094 0.192 0.000 1.073 56 V CA -1.155 61.261 62.300 0.193 0.000 0.956 56 V CB 1.248 33.192 31.823 0.203 0.000 1.023 56 V HN 0.838 nan 8.190 nan 0.000 0.435 57 Y N 3.254 123.590 120.300 0.061 0.000 2.304 57 Y HA 0.557 5.115 4.550 0.013 0.000 0.328 57 Y C 0.195 176.078 175.900 -0.029 0.000 1.123 57 Y CA -0.155 57.948 58.100 0.004 0.000 1.218 57 Y CB 1.306 39.765 38.460 -0.000 0.000 1.207 57 Y HN 0.920 nan 8.280 nan 0.000 0.495 58 N N 8.076 126.489 118.700 -0.479 0.000 2.558 58 N HA 0.323 5.071 4.740 0.013 0.000 0.242 58 N C -2.344 172.578 175.510 -0.980 0.000 0.979 58 N CA -2.726 50.004 53.050 -0.533 0.000 0.931 58 N CB 1.497 39.832 38.487 -0.253 0.000 1.122 58 N HN 0.384 nan 8.380 nan 0.000 0.508 59 P HA -0.133 nan 4.420 nan 0.000 0.216 59 P C 1.240 178.094 177.300 -0.744 0.000 1.150 59 P CA 1.114 63.390 63.100 -1.374 0.000 0.837 59 P CB 0.154 30.709 31.700 -1.909 0.000 0.786 60 S N -0.539 114.878 115.700 -0.470 0.000 2.423 60 S HA -0.071 4.407 4.470 0.013 0.000 0.231 60 S C 2.030 176.538 174.600 -0.153 0.000 1.014 60 S CA 1.034 59.107 58.200 -0.212 0.000 0.965 60 S CB -1.178 61.941 63.200 -0.135 0.000 0.785 60 S HN 0.115 nan 8.310 nan 0.000 0.495 61 A N 1.806 124.508 122.820 -0.197 0.000 1.873 61 A HA 0.030 4.358 4.320 0.013 0.000 0.215 61 A C 2.460 180.004 177.584 -0.066 0.000 1.186 61 A CA 2.088 54.056 52.037 -0.115 0.000 0.616 61 A CB -1.005 17.923 19.000 -0.120 0.000 0.823 61 A HN 0.871 nan 8.150 nan 0.000 0.442 62 T N -4.897 109.614 114.554 -0.070 0.000 3.009 62 T HA 0.405 4.763 4.350 0.013 0.000 0.267 62 T C 0.847 175.586 174.700 0.065 0.000 0.942 62 T CA 0.577 62.686 62.100 0.014 0.000 0.883 62 T CB -0.208 68.694 68.868 0.057 0.000 1.192 62 T HN 0.586 nan 8.240 nan 0.000 0.524 63 G N 1.444 110.270 108.800 0.044 0.000 2.476 63 G HA2 0.526 4.493 3.960 0.013 0.000 0.269 63 G HA3 0.526 4.493 3.960 0.013 0.000 0.269 63 G C -0.652 174.405 174.900 0.262 0.000 1.195 63 G CA -0.688 44.532 45.100 0.200 0.000 0.843 63 G HN 0.201 nan 8.290 nan 0.000 0.545 64 K N 1.241 121.810 120.400 0.282 0.000 2.253 64 K HA 0.160 4.488 4.320 0.013 0.000 0.277 64 K C -0.033 176.694 176.600 0.212 0.000 1.053 64 K CA -0.292 56.113 56.287 0.197 0.000 0.892 64 K CB 2.219 34.776 32.500 0.096 0.000 1.102 64 K HN 0.724 nan 8.250 nan 0.000 0.469 65 E N 3.662 123.951 120.200 0.148 0.000 2.354 65 E HA 0.090 4.448 4.350 0.013 0.000 0.269 65 E C -0.714 175.738 176.600 -0.247 0.000 1.036 65 E CA -0.349 55.921 56.400 -0.217 0.000 0.876 65 E CB 0.646 30.284 29.700 -0.103 0.000 1.009 65 E HN 0.392 nan 8.360 nan 0.000 0.416 66 L N 4.157 125.153 121.223 -0.379 0.000 2.314 66 L HA 0.177 4.525 4.340 0.013 0.000 0.275 66 L C 0.244 177.028 176.870 -0.142 0.000 1.068 66 L CA -0.444 54.185 54.840 -0.352 0.000 0.894 66 L CB 1.097 42.746 42.059 -0.683 0.000 1.275 66 L HN 0.452 nan 8.230 nan 0.000 0.432 67 S N 1.869 117.542 115.700 -0.045 0.000 2.537 67 S HA 0.328 4.805 4.470 0.013 0.000 0.286 67 S C 1.204 175.900 174.600 0.160 0.000 1.299 67 S CA 0.840 59.061 58.200 0.035 0.000 1.067 67 S CB 0.512 63.723 63.200 0.018 0.000 0.864 67 S HN 0.978 nan 8.310 nan 0.000 0.494 68 G N 3.331 112.194 108.800 0.106 0.000 2.176 68 G HA2 -0.243 3.725 3.960 0.013 0.000 0.253 68 G HA3 -0.243 3.725 3.960 0.013 0.000 0.253 68 G C -0.145 174.791 174.900 0.060 0.000 0.979 68 G CA 0.235 45.376 45.100 0.068 0.000 0.641 68 G HN 0.668 nan 8.290 nan 0.000 0.530 69 Y N 1.737 122.010 120.300 -0.045 0.000 2.301 69 Y HA 0.576 5.134 4.550 0.013 0.000 0.325 69 Y C 1.184 177.088 175.900 0.007 0.000 1.203 69 Y CA 0.263 58.352 58.100 -0.017 0.000 1.255 69 Y CB 1.584 40.031 38.460 -0.022 0.000 1.232 69 Y HN 0.402 nan 8.280 nan 0.000 0.501 70 T N 0.215 114.848 114.554 0.132 0.000 2.865 70 T HA 0.714 5.072 4.350 0.013 0.000 0.294 70 T C -1.315 173.520 174.700 0.224 0.000 1.119 70 T CA -0.946 61.216 62.100 0.103 0.000 1.007 70 T CB 2.037 70.883 68.868 -0.037 0.000 1.225 70 T HN 0.783 nan 8.240 nan 0.000 0.515 71 W N -0.059 121.233 121.300 -0.013 0.000 3.118 71 W HA 0.773 5.441 4.660 0.013 0.000 0.328 71 W C -1.610 174.865 176.519 -0.073 0.000 1.239 71 W CA -0.992 56.338 57.345 -0.026 0.000 1.176 71 W CB 0.840 30.300 29.460 -0.000 0.000 1.433 71 W HN 1.274 nan 8.180 nan 0.000 0.562 72 S N 1.493 117.223 115.700 0.050 0.000 2.579 72 S HA 0.660 5.138 4.470 0.013 0.000 0.290 72 S C -1.952 172.623 174.600 -0.041 0.000 1.123 72 S CA -0.581 57.484 58.200 -0.223 0.000 0.894 72 S CB 0.745 63.795 63.200 -0.249 0.000 1.095 72 S HN 0.496 nan 8.310 nan 0.000 0.450 73 I N 2.732 123.240 120.570 -0.104 0.000 2.582 73 I HA 0.635 4.812 4.170 0.013 0.000 0.292 73 I C -0.380 175.624 176.117 -0.189 0.000 1.066 73 I CA -0.633 60.577 61.300 -0.150 0.000 1.053 73 I CB 2.334 40.224 38.000 -0.183 0.000 1.241 73 I HN 0.625 nan 8.210 nan 0.000 0.421 74 S N 4.753 120.319 115.700 -0.223 0.000 2.532 74 S HA 0.682 5.160 4.470 0.013 0.000 0.299 74 S C -1.259 173.273 174.600 -0.113 0.000 1.105 74 S CA -0.362 57.796 58.200 -0.070 0.000 1.018 74 S CB 0.661 63.850 63.200 -0.018 0.000 1.021 74 S HN 0.374 nan 8.310 nan 0.000 0.483 75 Y N 1.901 122.279 120.300 0.130 0.000 2.488 75 Y HA 0.502 5.061 4.550 0.014 0.000 0.325 75 Y C 1.724 177.674 175.900 0.085 0.000 1.204 75 Y CA -0.353 57.828 58.100 0.135 0.000 1.229 75 Y CB 0.913 39.479 38.460 0.176 0.000 1.274 75 Y HN 0.749 nan 8.280 nan 0.000 0.493 76 G N -0.083 108.854 108.800 0.229 0.000 2.509 76 G HA2 -0.217 3.751 3.960 0.013 0.000 0.218 76 G HA3 -0.217 3.751 3.960 0.013 0.000 0.218 76 G C 0.838 175.792 174.900 0.090 0.000 1.124 76 G CA 0.951 46.125 45.100 0.123 0.000 0.776 76 G HN 0.775 nan 8.290 nan 0.000 0.547 77 D N -0.937 119.529 120.400 0.109 0.000 2.355 77 D HA 0.205 4.853 4.640 0.013 0.000 0.218 77 D C 1.696 178.019 176.300 0.038 0.000 1.004 77 D CA 0.704 54.731 54.000 0.044 0.000 0.880 77 D CB -0.423 40.381 40.800 0.007 0.000 0.911 77 D HN 0.446 nan 8.370 nan 0.000 0.528 78 G N -0.132 108.718 108.800 0.084 0.000 2.176 78 G HA2 -0.240 3.727 3.960 0.013 0.000 0.232 78 G HA3 -0.240 3.727 3.960 0.013 0.000 0.232 78 G C 0.358 175.310 174.900 0.086 0.000 0.986 78 G CA 0.302 45.443 45.100 0.069 0.000 0.643 78 G HN 0.788 nan 8.290 nan 0.000 0.522 79 S N -0.286 115.485 115.700 0.119 0.000 2.669 79 S HA 0.889 5.367 4.470 0.013 0.000 0.270 79 S C 0.144 175.000 174.600 0.427 0.000 1.225 79 S CA 0.649 58.923 58.200 0.124 0.000 0.991 79 S CB 2.233 65.301 63.200 -0.220 0.000 0.987 79 S HN 2.060 nan 8.310 nan 0.000 0.552 80 S N -1.066 114.930 115.700 0.493 0.000 2.578 80 S HA 0.804 5.282 4.470 0.013 0.000 0.272 80 S C -1.075 173.661 174.600 0.227 0.000 1.145 80 S CA -0.590 57.842 58.200 0.387 0.000 0.835 80 S CB 0.845 64.122 63.200 0.128 0.000 1.104 80 S HN 2.040 nan 8.310 nan 0.000 0.458 81 A N 0.774 123.541 122.820 -0.088 0.000 2.589 81 A HA 0.966 5.294 4.320 0.013 0.000 0.296 81 A C -0.437 176.671 177.584 -0.793 0.000 1.062 81 A CA -0.169 51.572 52.037 -0.492 0.000 0.686 81 A CB 1.221 19.611 19.000 -1.016 0.000 1.282 81 A HN 2.336 nan 8.150 nan 0.000 0.404 82 S N -0.055 115.007 115.700 -1.064 0.000 2.625 82 S HA 0.995 5.472 4.470 0.013 0.000 0.271 82 S C -0.056 173.681 174.600 -1.439 0.000 1.161 82 S CA 0.065 57.328 58.200 -1.562 0.000 0.820 82 S CB 1.226 63.949 63.200 -0.795 0.000 1.137 82 S HN 2.687 nan 8.310 nan 0.000 0.470 83 G N 0.887 108.755 108.800 -1.554 0.000 2.399 83 G HA2 0.436 4.404 3.960 0.013 0.000 0.256 83 G HA3 0.436 4.404 3.960 0.013 0.000 0.256 83 G C -1.849 172.915 174.900 -0.226 0.000 1.236 83 G CA -0.081 44.693 45.100 -0.544 0.000 0.914 83 G HN 1.240 nan 8.290 nan 0.000 0.482 84 N N -1.424 117.449 118.700 0.288 0.000 2.906 84 N HA 0.769 5.516 4.740 0.013 0.000 0.327 84 N C -0.971 174.789 175.510 0.416 0.000 1.344 84 N CA -0.682 52.541 53.050 0.288 0.000 0.823 84 N CB 1.547 40.111 38.487 0.129 0.000 1.351 84 N HN 0.851 nan 8.380 nan 0.000 0.604 85 V N -0.506 119.434 119.914 0.045 0.000 2.841 85 V HA 0.616 4.744 4.120 0.013 0.000 0.310 85 V C -1.296 174.532 176.094 -0.442 0.000 1.090 85 V CA -0.630 61.671 62.300 0.002 0.000 0.930 85 V CB 1.118 32.987 31.823 0.077 0.000 1.014 85 V HN 0.598 nan 8.190 nan 0.000 0.425 86 F N 0.701 120.710 119.950 0.099 0.000 2.603 86 F HA 0.760 5.295 4.527 0.013 0.000 0.317 86 F C 0.430 176.252 175.800 0.035 0.000 1.066 86 F CA -0.699 57.354 58.000 0.088 0.000 0.941 86 F CB 2.394 41.514 39.000 0.199 0.000 1.291 86 F HN 0.545 nan 8.300 nan 0.000 0.472 87 T N -1.463 113.213 114.554 0.203 0.000 2.855 87 T HA 0.719 5.076 4.350 0.013 0.000 0.281 87 T C -1.216 173.576 174.700 0.153 0.000 1.007 87 T CA -0.467 61.696 62.100 0.106 0.000 1.009 87 T CB 2.174 71.059 68.868 0.029 0.000 0.983 87 T HN 0.551 nan 8.240 nan 0.000 0.455 88 D N 0.300 120.757 120.400 0.095 0.000 2.759 88 D HA 0.401 5.049 4.640 0.013 0.000 0.321 88 D C -0.956 175.360 176.300 0.027 0.000 1.267 88 D CA -0.415 53.638 54.000 0.088 0.000 0.933 88 D CB 2.292 43.163 40.800 0.117 0.000 1.431 88 D HN 0.738 nan 8.370 nan 0.000 0.504 89 S N -0.024 115.684 115.700 0.013 0.000 2.475 89 S HA 0.650 5.127 4.470 0.013 0.000 0.281 89 S C -0.385 174.162 174.600 -0.088 0.000 1.198 89 S CA -0.554 57.606 58.200 -0.066 0.000 1.063 89 S CB 1.038 64.201 63.200 -0.062 0.000 0.972 89 S HN 0.228 nan 8.310 nan 0.000 0.486 90 V N 3.595 123.448 119.914 -0.101 0.000 2.444 90 V HA 0.503 4.631 4.120 0.013 0.000 0.294 90 V C -0.140 175.909 176.094 -0.074 0.000 1.022 90 V CA -0.505 61.732 62.300 -0.105 0.000 0.850 90 V CB 1.773 33.539 31.823 -0.095 0.000 0.992 90 V HN 1.035 nan 8.190 nan 0.000 0.426 91 T N 4.435 118.907 114.554 -0.136 0.000 2.792 91 T HA 0.649 5.007 4.350 0.013 0.000 0.280 91 T C -0.528 174.049 174.700 -0.206 0.000 0.990 91 T CA -0.430 61.605 62.100 -0.108 0.000 0.960 91 T CB 1.663 70.493 68.868 -0.064 0.000 0.939 91 T HN 0.345 nan 8.240 nan 0.000 0.439 92 V N 2.457 122.239 119.914 -0.220 0.000 2.482 92 V HA 0.610 4.738 4.120 0.013 0.000 0.295 92 V C 0.924 176.975 176.094 -0.072 0.000 1.026 92 V CA -0.585 61.546 62.300 -0.281 0.000 0.856 92 V CB 1.219 32.579 31.823 -0.771 0.000 1.001 92 V HN 1.194 nan 8.190 nan 0.000 0.424 93 G N 3.607 112.416 108.800 0.015 0.000 2.341 93 G HA2 0.042 4.010 3.960 0.013 0.000 0.292 93 G HA3 0.042 4.010 3.960 0.013 0.000 0.292 93 G C 1.213 176.176 174.900 0.105 0.000 1.021 93 G CA 0.917 46.079 45.100 0.103 0.000 0.905 93 G HN 2.368 nan 8.290 nan 0.000 0.508 94 G N -3.333 105.502 108.800 0.058 0.000 2.179 94 G HA2 -0.051 3.917 3.960 0.013 0.000 0.260 94 G HA3 -0.051 3.917 3.960 0.013 0.000 0.260 94 G C 0.372 175.312 174.900 0.067 0.000 0.977 94 G CA 0.520 45.655 45.100 0.058 0.000 0.641 94 G HN 1.650 nan 8.290 nan 0.000 0.533 95 V N 1.776 121.738 119.914 0.081 0.000 2.370 95 V HA 0.622 4.749 4.120 0.013 0.000 0.279 95 V C 0.417 176.574 176.094 0.106 0.000 1.029 95 V CA 0.097 62.453 62.300 0.094 0.000 0.870 95 V CB 1.599 33.492 31.823 0.116 0.000 0.984 95 V HN 0.287 nan 8.190 nan 0.000 0.451 96 T N 4.431 119.000 114.554 0.025 0.000 2.779 96 T HA 0.653 5.011 4.350 0.013 0.000 0.280 96 T C 0.044 174.644 174.700 -0.168 0.000 0.987 96 T CA -0.313 61.743 62.100 -0.074 0.000 0.966 96 T CB 1.549 70.297 68.868 -0.201 0.000 0.933 96 T HN 0.833 nan 8.240 nan 0.000 0.442 97 A N 3.819 126.564 122.820 -0.124 0.000 2.253 97 A HA 0.500 4.828 4.320 0.013 0.000 0.316 97 A C -0.085 177.362 177.584 -0.229 0.000 1.327 97 A CA -0.724 51.212 52.037 -0.169 0.000 0.917 97 A CB 0.096 19.019 19.000 -0.128 0.000 1.162 97 A HN 0.891 nan 8.150 nan 0.000 0.535 98 H N 1.303 120.360 119.070 -0.022 0.000 2.548 98 H HA 0.367 4.931 4.556 0.013 0.000 0.331 98 H C 1.291 176.608 175.328 -0.018 0.000 1.093 98 H CA 0.993 57.035 56.048 -0.010 0.000 1.367 98 H CB 1.359 31.114 29.762 -0.012 0.000 1.455 98 H HN 1.223 nan 8.280 nan 0.000 0.519 99 G N 3.062 111.918 108.800 0.092 0.000 2.176 99 G HA2 -0.284 3.683 3.960 0.013 0.000 0.252 99 G HA3 -0.284 3.683 3.960 0.013 0.000 0.252 99 G C 0.329 175.236 174.900 0.011 0.000 1.024 99 G CA 0.380 45.508 45.100 0.048 0.000 0.755 99 G HN 0.643 nan 8.290 nan 0.000 0.507 100 Q N 0.389 120.189 119.800 0.001 0.000 2.352 100 Q HA 0.655 5.002 4.340 0.013 0.000 0.260 100 Q C 0.584 176.575 176.000 -0.016 0.000 0.976 100 Q CA 0.555 56.350 55.803 -0.013 0.000 0.881 100 Q CB 0.835 29.575 28.738 0.003 0.000 1.235 100 Q HN 1.293 nan 8.270 nan 0.000 0.419 101 A N 3.746 126.549 122.820 -0.028 0.000 2.409 101 A HA 0.511 4.838 4.320 0.013 0.000 0.262 101 A C -0.865 176.689 177.584 -0.050 0.000 1.113 101 A CA -0.518 51.501 52.037 -0.029 0.000 0.790 101 A CB 0.471 19.449 19.000 -0.037 0.000 1.046 101 A HN 0.554 nan 8.150 nan 0.000 0.496 102 V N 4.028 123.932 119.914 -0.018 0.000 2.409 102 V HA 0.237 4.364 4.120 0.013 0.000 0.291 102 V C -0.173 175.922 176.094 0.001 0.000 1.020 102 V CA -0.419 61.834 62.300 -0.078 0.000 0.848 102 V CB 1.388 33.096 31.823 -0.192 0.000 0.990 102 V HN 0.977 nan 8.190 nan 0.000 0.430 103 Q N 3.568 123.265 119.800 -0.172 0.000 2.406 103 Q HA 0.602 4.950 4.340 0.013 0.000 0.242 103 Q C 0.185 176.207 176.000 0.037 0.000 1.036 103 Q CA -0.210 55.370 55.803 -0.370 0.000 0.904 103 Q CB 1.434 29.311 28.738 -1.434 0.000 1.244 103 Q HN 0.878 nan 8.270 nan 0.000 0.478 104 A N 2.193 125.302 122.820 0.481 0.000 2.362 104 A HA 0.583 4.910 4.320 0.013 0.000 0.276 104 A C 0.060 178.046 177.584 0.670 0.000 1.153 104 A CA -0.406 51.967 52.037 0.560 0.000 0.813 104 A CB 0.452 19.817 19.000 0.609 0.000 1.081 104 A HN 0.754 nan 8.150 nan 0.000 0.507 105 A N 2.163 125.304 122.820 0.534 0.000 2.401 105 A HA 0.468 4.796 4.320 0.013 0.000 0.259 105 A C 0.649 178.303 177.584 0.117 0.000 1.103 105 A CA -0.210 52.038 52.037 0.351 0.000 0.789 105 A CB 0.290 19.381 19.000 0.152 0.000 1.035 105 A HN 0.938 nan 8.150 nan 0.000 0.491 106 Q N -0.029 119.755 119.800 -0.028 0.000 2.391 106 Q HA 0.118 4.466 4.340 0.013 0.000 0.243 106 Q C -0.409 175.521 176.000 -0.115 0.000 0.874 106 Q CA 0.494 56.265 55.803 -0.054 0.000 0.950 106 Q CB 0.580 29.281 28.738 -0.061 0.000 1.103 106 Q HN 0.831 nan 8.270 nan 0.000 0.544 107 Q N 0.868 120.548 119.800 -0.200 0.000 2.315 107 Q HA 0.528 4.876 4.340 0.013 0.000 0.273 107 Q C -1.014 174.849 176.000 -0.229 0.000 1.053 107 Q CA -0.439 55.254 55.803 -0.183 0.000 0.817 107 Q CB 3.020 31.650 28.738 -0.181 0.000 1.326 107 Q HN 0.196 nan 8.270 nan 0.000 0.423 108 I N -1.697 118.784 120.570 -0.147 0.000 2.802 108 I HA 0.631 4.808 4.170 0.013 0.000 0.298 108 I C 0.124 176.289 176.117 0.081 0.000 1.176 108 I CA -0.919 60.332 61.300 -0.082 0.000 1.025 108 I CB 2.231 40.147 38.000 -0.140 0.000 1.243 108 I HN 0.581 nan 8.210 nan 0.000 0.424 109 S N 3.540 119.378 115.700 0.230 0.000 2.655 109 S HA 0.598 5.076 4.470 0.013 0.000 0.265 109 S C 1.322 176.006 174.600 0.139 0.000 1.240 109 S CA -0.062 58.227 58.200 0.147 0.000 0.986 109 S CB 1.556 64.834 63.200 0.131 0.000 0.985 109 S HN 1.034 nan 8.310 nan 0.000 0.562 110 A N 1.118 123.979 122.820 0.068 0.000 1.917 110 A HA -0.174 4.154 4.320 0.013 0.000 0.219 110 A C 2.440 180.047 177.584 0.038 0.000 1.182 110 A CA 1.777 53.850 52.037 0.060 0.000 0.633 110 A CB -1.148 17.870 19.000 0.031 0.000 0.819 110 A HN 0.905 nan 8.150 nan 0.000 0.448 111 Q N -0.984 118.773 119.800 -0.072 0.000 2.181 111 Q HA -0.174 4.174 4.340 0.013 0.000 0.205 111 Q C 1.820 177.740 176.000 -0.133 0.000 0.980 111 Q CA 1.675 57.376 55.803 -0.170 0.000 0.862 111 Q CB -0.800 27.728 28.738 -0.350 0.000 0.905 111 Q HN 0.705 nan 8.270 nan 0.000 0.429 112 F N 1.762 121.818 119.950 0.176 0.000 2.234 112 F HA -0.026 4.508 4.527 0.013 0.000 0.296 112 F C 2.694 178.738 175.800 0.407 0.000 1.089 112 F CA 0.715 58.905 58.000 0.316 0.000 1.343 112 F CB -0.171 39.063 39.000 0.389 0.000 1.040 112 F HN 0.018 nan 8.300 nan 0.000 0.498 113 Q N 0.533 120.603 119.800 0.450 0.000 2.045 113 Q HA -0.305 4.043 4.340 0.013 0.000 0.206 113 Q C 2.077 178.298 176.000 0.368 0.000 0.991 113 Q CA 2.125 58.164 55.803 0.394 0.000 0.851 113 Q CB -0.547 28.332 28.738 0.236 0.000 0.911 113 Q HN 0.537 nan 8.270 nan 0.000 0.418 114 Q N 0.479 120.420 119.800 0.235 0.000 2.291 114 Q HA -0.110 4.238 4.340 0.013 0.000 0.206 114 Q C 0.219 176.317 176.000 0.164 0.000 0.976 114 Q CA 0.598 56.498 55.803 0.161 0.000 0.875 114 Q CB 0.037 28.828 28.738 0.087 0.000 0.927 114 Q HN 0.175 nan 8.270 nan 0.000 0.450 115 D N 0.643 121.179 120.400 0.227 0.000 2.494 115 D HA -0.004 4.644 4.640 0.013 0.000 0.217 115 D C 0.467 176.872 176.300 0.175 0.000 1.153 115 D CA -0.043 54.066 54.000 0.181 0.000 0.954 115 D CB 0.659 41.574 40.800 0.192 0.000 1.034 115 D HN 0.138 nan 8.370 nan 0.000 0.518 116 T N 0.174 114.730 114.554 0.003 0.000 3.160 116 T HA -0.023 4.335 4.350 0.013 0.000 0.257 116 T C 1.186 175.740 174.700 -0.244 0.000 1.147 116 T CA -0.022 61.904 62.100 -0.290 0.000 1.064 116 T CB -0.055 68.637 68.868 -0.293 0.000 0.949 116 T HN 0.145 nan 8.240 nan 0.000 0.526 117 N N 2.497 121.143 118.700 -0.089 0.000 2.354 117 N HA 0.023 4.771 4.740 0.013 0.000 0.179 117 N C 0.529 176.002 175.510 -0.062 0.000 1.021 117 N CA 0.725 53.733 53.050 -0.071 0.000 0.887 117 N CB -0.160 38.309 38.487 -0.029 0.000 0.974 117 N HN 0.829 nan 8.380 nan 0.000 0.437 118 N N -0.811 117.876 118.700 -0.022 0.000 2.509 118 N HA 0.244 4.991 4.740 0.013 0.000 0.280 118 N C -1.098 174.373 175.510 -0.065 0.000 1.306 118 N CA -0.623 52.410 53.050 -0.028 0.000 0.782 118 N CB 1.296 39.789 38.487 0.010 0.000 1.493 118 N HN -0.297 nan 8.380 nan 0.000 0.498 119 D N -1.058 119.267 120.400 -0.124 0.000 2.535 119 D HA 0.360 5.008 4.640 0.013 0.000 0.229 119 D C 0.227 176.475 176.300 -0.086 0.000 1.238 119 D CA 0.138 54.003 54.000 -0.225 0.000 0.824 119 D CB 0.562 41.303 40.800 -0.098 0.000 1.045 119 D HN 0.821 nan 8.370 nan 0.000 0.500 120 G N 0.179 108.839 108.800 -0.233 0.000 2.340 120 G HA2 0.189 4.157 3.960 0.013 0.000 0.282 120 G HA3 0.189 4.157 3.960 0.013 0.000 0.282 120 G C -1.975 172.523 174.900 -0.670 0.000 1.312 120 G CA -0.999 43.656 45.100 -0.741 0.000 0.942 120 G HN 0.065 nan 8.290 nan 0.000 0.495 121 L N -0.313 120.358 121.223 -0.921 0.000 2.388 121 L HA 0.773 5.121 4.340 0.013 0.000 0.264 121 L C -0.670 175.970 176.870 -0.383 0.000 0.998 121 L CA -0.845 53.705 54.840 -0.483 0.000 0.817 121 L CB 2.383 44.203 42.059 -0.399 0.000 1.338 121 L HN 0.620 nan 8.230 nan 0.000 0.414 122 L N 1.765 122.814 121.223 -0.290 0.000 2.318 122 L HA 0.628 4.976 4.340 0.013 0.000 0.277 122 L C 0.293 176.954 176.870 -0.349 0.000 1.008 122 L CA -0.265 54.316 54.840 -0.432 0.000 0.846 122 L CB 1.215 42.793 42.059 -0.801 0.000 1.220 122 L HN 0.672 nan 8.230 nan 0.000 0.423 123 G N 4.875 113.556 108.800 -0.199 0.000 2.361 123 G HA2 0.370 4.338 3.960 0.013 0.000 0.260 123 G HA3 0.370 4.338 3.960 0.013 0.000 0.260 123 G C 0.147 174.983 174.900 -0.107 0.000 1.261 123 G CA -0.329 44.725 45.100 -0.076 0.000 0.897 123 G HN 0.733 nan 8.290 nan 0.000 0.499 124 L N 2.004 123.186 121.223 -0.068 0.000 3.069 124 L HA 0.316 4.664 4.340 0.013 0.000 0.271 124 L C 1.592 178.587 176.870 0.209 0.000 1.201 124 L CA -0.312 54.477 54.840 -0.084 0.000 1.015 124 L CB 0.166 41.943 42.059 -0.469 0.000 1.371 124 L HN 0.612 nan 8.230 nan 0.000 0.574 125 A N -0.150 122.800 122.820 0.217 0.000 2.292 125 A HA 0.469 4.796 4.320 0.013 0.000 0.265 125 A C -0.286 177.278 177.584 -0.034 0.000 1.133 125 A CA -0.192 51.971 52.037 0.211 0.000 0.807 125 A CB 0.066 19.204 19.000 0.229 0.000 1.102 125 A HN 0.071 nan 8.150 nan 0.000 0.502 126 F N -0.148 119.766 119.950 -0.061 0.000 2.459 126 F HA 0.175 4.710 4.527 0.013 0.000 0.346 126 F C 1.864 177.644 175.800 -0.033 0.000 1.128 126 F CA 0.804 58.760 58.000 -0.073 0.000 1.268 126 F CB 0.734 39.607 39.000 -0.211 0.000 1.161 126 F HN 0.495 nan 8.300 nan 0.000 0.583 127 S N 0.216 116.011 115.700 0.158 0.000 2.442 127 S HA -0.192 4.286 4.470 0.013 0.000 0.236 127 S C 2.151 176.785 174.600 0.057 0.000 1.007 127 S CA 1.223 59.475 58.200 0.086 0.000 0.965 127 S CB -0.504 62.738 63.200 0.070 0.000 0.773 127 S HN 0.766 nan 8.310 nan 0.000 0.504 128 S N 2.265 117.997 115.700 0.054 0.000 2.462 128 S HA -0.126 4.352 4.470 0.013 0.000 0.243 128 S C 1.443 176.028 174.600 -0.025 0.000 1.003 128 S CA 1.191 59.391 58.200 -0.001 0.000 0.970 128 S CB -0.912 62.264 63.200 -0.042 0.000 0.762 128 S HN 0.819 nan 8.310 nan 0.000 0.510 129 I N -1.124 119.429 120.570 -0.029 0.000 3.914 129 I HA 0.331 4.508 4.170 0.013 0.000 0.333 129 I C 0.234 176.352 176.117 0.003 0.000 1.449 129 I CA -0.766 60.506 61.300 -0.048 0.000 1.135 129 I CB -0.233 37.675 38.000 -0.152 0.000 1.073 129 I HN 0.057 nan 8.210 nan 0.000 0.401 130 N N 2.650 121.363 118.700 0.023 0.000 2.454 130 N HA -0.057 4.691 4.740 0.013 0.000 0.254 130 N C 0.993 176.535 175.510 0.054 0.000 1.228 130 N CA 1.123 54.198 53.050 0.041 0.000 0.900 130 N CB 1.157 39.667 38.487 0.038 0.000 1.089 130 N HN 0.408 nan 8.380 nan 0.000 0.449 131 T N -0.405 114.199 114.554 0.082 0.000 3.144 131 T HA 0.111 4.469 4.350 0.013 0.000 0.249 131 T C 0.691 175.473 174.700 0.136 0.000 1.089 131 T CA -0.362 61.799 62.100 0.102 0.000 0.989 131 T CB -0.243 68.706 68.868 0.135 0.000 0.992 131 T HN 0.158 nan 8.240 nan 0.000 0.540 132 V N 3.013 123.012 119.914 0.141 0.000 2.585 132 V HA 0.218 4.345 4.120 0.013 0.000 0.296 132 V C 0.150 176.309 176.094 0.109 0.000 1.035 132 V CA -0.094 62.315 62.300 0.182 0.000 1.084 132 V CB 0.640 32.583 31.823 0.200 0.000 0.953 132 V HN 0.558 nan 8.190 nan 0.000 0.483 133 Q N 7.032 126.869 119.800 0.062 0.000 2.387 133 Q HA 0.389 4.736 4.340 0.013 0.000 0.273 133 Q C -1.998 173.795 176.000 -0.345 0.000 1.089 133 Q CA -1.920 53.830 55.803 -0.088 0.000 0.824 133 Q CB 2.294 30.986 28.738 -0.075 0.000 1.367 133 Q HN 0.393 nan 8.270 nan 0.000 0.443 134 P HA -0.091 nan 4.420 nan 0.000 0.231 134 P C -0.403 176.790 177.300 -0.178 0.000 1.168 134 P CA 0.891 63.800 63.100 -0.319 0.000 0.779 134 P CB 0.733 32.235 31.700 -0.330 0.000 0.844 135 Q N 0.508 120.232 119.800 -0.127 0.000 2.325 135 Q HA 0.341 4.689 4.340 0.013 0.000 0.270 135 Q C 0.094 176.185 176.000 0.151 0.000 1.020 135 Q CA -0.639 55.212 55.803 0.080 0.000 0.785 135 Q CB 1.966 30.807 28.738 0.171 0.000 1.259 135 Q HN 0.031 nan 8.270 nan 0.000 0.452 136 S N 2.599 118.350 115.700 0.085 0.000 2.573 136 S HA 0.185 4.662 4.470 0.013 0.000 0.277 136 S C 0.038 174.688 174.600 0.082 0.000 1.346 136 S CA -0.495 57.755 58.200 0.083 0.000 1.034 136 S CB 0.978 64.207 63.200 0.049 0.000 0.879 136 S HN 0.458 nan 8.310 nan 0.000 0.528 137 Q N 0.837 120.677 119.800 0.066 0.000 2.306 137 Q HA 0.500 4.848 4.340 0.013 0.000 0.269 137 Q C -0.032 175.980 176.000 0.020 0.000 1.053 137 Q CA -0.650 55.175 55.803 0.038 0.000 0.879 137 Q CB 1.585 30.337 28.738 0.024 0.000 1.344 137 Q HN 0.951 nan 8.270 nan 0.000 0.464 138 T N -2.184 112.372 114.554 0.003 0.000 2.922 138 T HA 0.428 4.786 4.350 0.013 0.000 0.285 138 T C 0.553 175.250 174.700 -0.005 0.000 1.005 138 T CA -0.635 61.465 62.100 -0.000 0.000 1.061 138 T CB 0.831 69.686 68.868 -0.021 0.000 1.007 138 T HN 0.626 nan 8.240 nan 0.000 0.502 139 T N 0.641 115.203 114.554 0.015 0.000 2.748 139 T HA 0.173 4.531 4.350 0.013 0.000 0.304 139 T C 0.920 175.631 174.700 0.018 0.000 1.041 139 T CA -0.625 61.491 62.100 0.027 0.000 1.033 139 T CB 0.094 69.004 68.868 0.070 0.000 0.995 139 T HN 0.561 nan 8.240 nan 0.000 0.536 140 F N 1.184 121.059 119.950 -0.125 0.000 2.065 140 F HA -0.095 4.440 4.527 0.013 0.000 0.298 140 F C 1.875 177.623 175.800 -0.086 0.000 1.112 140 F CA 1.682 59.582 58.000 -0.166 0.000 1.212 140 F CB -0.717 38.107 39.000 -0.293 0.000 0.975 140 F HN 0.711 nan 8.300 nan 0.000 0.476 141 F N 1.147 120.999 119.950 -0.163 0.000 2.102 141 F HA -0.235 4.300 4.527 0.014 0.000 0.298 141 F C 2.270 177.998 175.800 -0.121 0.000 1.105 141 F CA 2.077 59.995 58.000 -0.137 0.000 1.239 141 F CB -0.533 38.503 39.000 0.060 0.000 0.991 141 F HN -0.059 nan 8.300 nan 0.000 0.474 142 D N -0.363 119.941 120.400 -0.161 0.000 2.178 142 D HA -0.131 4.517 4.640 0.013 0.000 0.202 142 D C 2.252 178.391 176.300 -0.268 0.000 0.974 142 D CA 1.717 55.576 54.000 -0.234 0.000 0.841 142 D CB -0.429 40.343 40.800 -0.046 0.000 0.953 142 D HN 0.318 nan 8.370 nan 0.000 0.478 143 T N 0.453 114.849 114.554 -0.264 0.000 2.708 143 T HA -0.108 4.250 4.350 0.013 0.000 0.266 143 T C 2.129 176.640 174.700 -0.315 0.000 1.037 143 T CA 1.593 63.543 62.100 -0.250 0.000 1.146 143 T CB -0.122 68.613 68.868 -0.223 0.000 0.865 143 T HN 0.182 nan 8.240 nan 0.000 0.435 144 V N -0.161 119.464 119.914 -0.481 0.000 3.354 144 V HA 0.287 4.414 4.120 0.013 0.000 0.258 144 V C 2.152 178.053 176.094 -0.321 0.000 1.159 144 V CA 0.781 62.831 62.300 -0.416 0.000 1.125 144 V CB -0.589 30.863 31.823 -0.618 0.000 0.774 144 V HN 0.283 nan 8.190 nan 0.000 0.464 145 K N 2.584 122.720 120.400 -0.440 0.000 2.071 145 K HA -0.315 4.012 4.320 0.013 0.000 0.217 145 K C 2.311 178.801 176.600 -0.184 0.000 1.054 145 K CA 2.907 58.932 56.287 -0.436 0.000 0.937 145 K CB -0.551 31.586 32.500 -0.604 0.000 0.719 145 K HN 0.776 nan 8.250 nan 0.000 0.454 146 S N -0.422 115.187 115.700 -0.152 0.000 2.442 146 S HA -0.126 4.351 4.470 0.013 0.000 0.236 146 S C 1.876 176.450 174.600 -0.044 0.000 1.007 146 S CA 1.373 59.528 58.200 -0.074 0.000 0.965 146 S CB -0.294 62.868 63.200 -0.063 0.000 0.773 146 S HN 0.483 nan 8.310 nan 0.000 0.504 147 S N 0.589 116.256 115.700 -0.055 0.000 2.548 147 S HA 0.342 4.820 4.470 0.013 0.000 0.215 147 S C 0.541 175.151 174.600 0.018 0.000 0.976 147 S CA -0.658 57.531 58.200 -0.018 0.000 0.908 147 S CB -0.572 62.612 63.200 -0.026 0.000 0.781 147 S HN 0.484 nan 8.310 nan 0.000 0.519 148 L N 1.363 122.606 121.223 0.033 0.000 2.436 148 L HA 0.415 4.762 4.340 0.013 0.000 0.265 148 L C 1.875 178.811 176.870 0.109 0.000 1.168 148 L CA -0.182 54.722 54.840 0.106 0.000 0.815 148 L CB 0.404 42.565 42.059 0.170 0.000 1.109 148 L HN 0.265 nan 8.230 nan 0.000 0.462 149 A N 2.628 125.531 122.820 0.139 0.000 1.908 149 A HA -0.124 4.204 4.320 0.013 0.000 0.218 149 A C 0.773 178.435 177.584 0.130 0.000 1.181 149 A CA 1.341 53.452 52.037 0.124 0.000 0.627 149 A CB -0.158 18.924 19.000 0.138 0.000 0.818 149 A HN 0.811 nan 8.150 nan 0.000 0.445 150 Q N -1.118 118.784 119.800 0.169 0.000 2.331 150 Q HA 0.359 4.706 4.340 0.013 0.000 0.272 150 Q C -2.843 173.280 176.000 0.206 0.000 1.062 150 Q CA -2.269 53.631 55.803 0.161 0.000 0.806 150 Q CB 2.458 31.290 28.738 0.158 0.000 1.312 150 Q HN 0.116 nan 8.270 nan 0.000 0.431 151 P HA 0.109 nan 4.420 nan 0.000 0.220 151 P C -1.234 176.357 177.300 0.487 0.000 1.806 151 P CA -0.043 63.214 63.100 0.261 0.000 0.976 151 P CB -0.270 31.519 31.700 0.149 0.000 1.952 152 L N -0.414 121.101 121.223 0.487 0.000 2.491 152 L HA 0.875 5.223 4.340 0.013 0.000 0.254 152 L C -0.972 176.028 176.870 0.218 0.000 1.048 152 L CA -1.592 53.422 54.840 0.290 0.000 0.855 152 L CB 1.255 43.364 42.059 0.082 0.000 1.466 152 L HN -0.030 nan 8.230 nan 0.000 0.409 153 F N -1.083 118.718 119.950 -0.249 0.000 2.613 153 F HA 1.052 5.586 4.527 0.012 0.000 0.314 153 F C -0.637 174.914 175.800 -0.414 0.000 1.075 153 F CA -0.806 56.898 58.000 -0.493 0.000 0.945 153 F CB 1.461 39.881 39.000 -0.967 0.000 1.310 153 F HN 0.893 nan 8.300 nan 0.000 0.467 154 A N 1.534 124.157 122.820 -0.329 0.000 2.498 154 A HA 0.825 5.153 4.320 0.013 0.000 0.298 154 A C -1.962 175.390 177.584 -0.387 0.000 1.075 154 A CA -0.830 50.915 52.037 -0.487 0.000 0.714 154 A CB 1.854 20.478 19.000 -0.626 0.000 1.299 154 A HN 1.587 nan 8.150 nan 0.000 0.407 155 V N 0.549 120.156 119.914 -0.512 0.000 2.789 155 V HA 0.847 4.974 4.120 0.013 0.000 0.311 155 V C -0.536 175.315 176.094 -0.404 0.000 1.073 155 V CA 0.110 62.130 62.300 -0.467 0.000 0.921 155 V CB 1.771 33.371 31.823 -0.371 0.000 1.009 155 V HN 1.945 nan 8.190 nan 0.000 0.426 156 A N 7.504 130.157 122.820 -0.279 0.000 2.466 156 A HA 0.750 5.077 4.320 0.013 0.000 0.291 156 A C -0.991 176.470 177.584 -0.205 0.000 1.234 156 A CA -0.504 51.476 52.037 -0.094 0.000 0.752 156 A CB 0.576 19.657 19.000 0.136 0.000 1.153 156 A HN 0.849 nan 8.150 nan 0.000 0.458 157 L N 2.643 123.712 121.223 -0.257 0.000 2.334 157 L HA 0.513 4.861 4.340 0.013 0.000 0.277 157 L C 0.088 176.892 176.870 -0.110 0.000 1.075 157 L CA -0.597 54.020 54.840 -0.372 0.000 0.804 157 L CB 1.345 42.988 42.059 -0.693 0.000 1.174 157 L HN 0.583 nan 8.230 nan 0.000 0.438 158 K N 0.370 120.812 120.400 0.070 0.000 2.395 158 K HA 0.366 4.694 4.320 0.013 0.000 0.245 158 K C -1.032 175.746 176.600 0.297 0.000 1.017 158 K CA -1.089 55.294 56.287 0.160 0.000 0.852 158 K CB 1.838 34.407 32.500 0.116 0.000 1.311 158 K HN 0.387 nan 8.250 nan 0.000 0.452 159 H N 2.596 121.742 119.070 0.126 0.000 2.782 159 H HA 0.050 4.610 4.556 0.007 0.000 0.285 159 H C -0.326 175.041 175.328 0.065 0.000 1.093 159 H CA 0.546 56.658 56.048 0.107 0.000 1.410 159 H CB 0.190 29.997 29.762 0.075 0.000 1.439 159 H HN 0.322 nan 8.280 nan 0.000 0.469 160 Q N 2.956 122.598 119.800 -0.263 0.000 2.423 160 Q HA -0.274 4.074 4.340 0.013 0.000 0.332 160 Q C -0.900 175.017 176.000 -0.138 0.000 1.355 160 Q CA 1.171 56.811 55.803 -0.272 0.000 0.947 160 Q CB -1.355 27.105 28.738 -0.462 0.000 1.189 160 Q HN 0.884 nan 8.270 nan 0.000 0.418 161 Q N -1.738 118.039 119.800 -0.038 0.000 2.527 161 Q HA 0.539 4.886 4.340 0.013 0.000 0.280 161 Q C -2.791 173.234 176.000 0.041 0.000 0.977 161 Q CA -1.948 53.850 55.803 -0.007 0.000 0.837 161 Q CB 1.529 30.268 28.738 0.002 0.000 1.454 161 Q HN -0.099 nan 8.270 nan 0.000 0.387 162 P HA 0.214 nan 4.420 nan 0.000 0.269 162 P C -0.499 176.831 177.300 0.050 0.000 1.209 162 P CA 0.134 63.258 63.100 0.041 0.000 0.776 162 P CB 0.644 32.356 31.700 0.020 0.000 0.876 163 G N 0.345 109.176 108.800 0.051 0.000 3.176 163 G HA2 0.708 4.676 3.960 0.013 0.000 0.272 163 G HA3 0.708 4.676 3.960 0.013 0.000 0.272 163 G C -1.059 173.829 174.900 -0.020 0.000 1.349 163 G CA -0.654 44.447 45.100 0.002 0.000 0.953 163 G HN 0.512 nan 8.290 nan 0.000 0.559 164 V N -3.493 116.372 119.914 -0.082 0.000 3.114 164 V HA 0.769 4.897 4.120 0.013 0.000 0.308 164 V C -1.788 174.169 176.094 -0.228 0.000 1.168 164 V CA -1.360 60.913 62.300 -0.046 0.000 1.015 164 V CB 1.687 33.543 31.823 0.055 0.000 1.050 164 V HN 0.672 nan 8.190 nan 0.000 0.433 165 Y N 0.588 120.903 120.300 0.025 0.000 2.338 165 Y HA 0.589 5.147 4.550 0.013 0.000 0.328 165 Y C -0.306 175.599 175.900 0.008 0.000 0.965 165 Y CA -0.461 57.629 58.100 -0.018 0.000 1.208 165 Y CB 1.600 40.117 38.460 0.095 0.000 1.132 165 Y HN 0.688 nan 8.280 nan 0.000 0.469 166 D N 4.299 124.686 120.400 -0.022 0.000 2.274 166 D HA 0.220 4.868 4.640 0.013 0.000 0.239 166 D C -0.963 175.254 176.300 -0.139 0.000 1.104 166 D CA -0.063 53.889 54.000 -0.080 0.000 0.840 166 D CB 1.056 41.528 40.800 -0.546 0.000 1.100 166 D HN 0.286 nan 8.370 nan 0.000 0.477 167 F N 0.408 120.540 119.950 0.305 0.000 2.404 167 F HA 0.386 4.921 4.527 0.013 0.000 0.354 167 F C 1.510 177.557 175.800 0.412 0.000 1.122 167 F CA -0.264 57.957 58.000 0.369 0.000 1.080 167 F CB 1.852 41.082 39.000 0.383 0.000 1.131 167 F HN 0.567 nan 8.300 nan 0.000 0.471 168 G N 3.190 112.273 108.800 0.472 0.000 2.143 168 G HA2 -0.287 3.681 3.960 0.013 0.000 0.249 168 G HA3 -0.287 3.681 3.960 0.013 0.000 0.249 168 G C -0.378 174.787 174.900 0.441 0.000 0.981 168 G CA 0.325 45.680 45.100 0.425 0.000 0.665 168 G HN 0.949 nan 8.290 nan 0.000 0.528 169 F N -1.829 118.230 119.950 0.183 0.000 2.741 169 F HA 0.784 5.318 4.527 0.013 0.000 0.311 169 F C -1.072 174.826 175.800 0.163 0.000 1.149 169 F CA -2.451 55.639 58.000 0.151 0.000 0.930 169 F CB 0.831 39.913 39.000 0.136 0.000 1.312 169 F HN 0.043 nan 8.300 nan 0.000 0.450 170 I N 2.038 122.606 120.570 -0.003 0.000 2.404 170 I HA 0.295 4.472 4.170 0.013 0.000 0.293 170 I C -1.144 175.030 176.117 0.094 0.000 0.992 170 I CA -0.563 60.746 61.300 0.015 0.000 1.149 170 I CB 1.583 39.690 38.000 0.177 0.000 1.315 170 I HN 0.554 nan 8.210 nan 0.000 0.446 171 D N 4.157 124.552 120.400 -0.008 0.000 2.443 171 D HA 0.204 4.852 4.640 0.013 0.000 0.221 171 D C 0.650 176.832 176.300 -0.197 0.000 1.097 171 D CA -0.096 53.922 54.000 0.030 0.000 0.865 171 D CB 1.383 42.224 40.800 0.070 0.000 1.034 171 D HN 0.364 nan 8.370 nan 0.000 0.511 172 S N 1.313 116.912 115.700 -0.169 0.000 2.474 172 S HA -0.133 4.345 4.470 0.013 0.000 0.235 172 S C 1.859 176.047 174.600 -0.686 0.000 0.997 172 S CA 0.922 58.793 58.200 -0.548 0.000 0.949 172 S CB -0.004 63.011 63.200 -0.308 0.000 0.766 172 S HN 0.642 nan 8.310 nan 0.000 0.517 173 S N 1.062 116.533 115.700 -0.382 0.000 2.561 173 S HA 0.121 4.599 4.470 0.013 0.000 0.225 173 S C 1.374 175.776 174.600 -0.329 0.000 0.977 173 S CA 0.298 58.316 58.200 -0.304 0.000 0.926 173 S CB -0.109 62.996 63.200 -0.157 0.000 0.769 173 S HN 0.276 nan 8.310 nan 0.000 0.533 174 K N 0.571 120.702 120.400 -0.449 0.000 2.426 174 K HA 0.180 4.507 4.320 0.013 0.000 0.193 174 K C -0.145 176.293 176.600 -0.270 0.000 1.028 174 K CA 0.186 56.248 56.287 -0.375 0.000 1.047 174 K CB 0.035 32.200 32.500 -0.558 0.000 0.821 174 K HN 0.802 nan 8.250 nan 0.000 0.513 175 Y N -1.752 118.335 120.300 -0.355 0.000 2.677 175 Y HA 0.469 5.026 4.550 0.012 0.000 0.334 175 Y C -0.308 175.511 175.900 -0.135 0.000 1.154 175 Y CA -1.557 56.422 58.100 -0.202 0.000 1.070 175 Y CB 0.736 39.083 38.460 -0.189 0.000 1.294 175 Y HN -0.128 nan 8.280 nan 0.000 0.475 176 T N -0.723 113.898 114.554 0.111 0.000 2.888 176 T HA 0.712 5.070 4.350 0.013 0.000 0.284 176 T C 0.440 175.219 174.700 0.132 0.000 1.017 176 T CA 0.071 62.191 62.100 0.032 0.000 1.022 176 T CB 0.906 69.784 68.868 0.016 0.000 1.013 176 T HN 2.237 nan 8.240 nan 0.000 0.465 177 G N 2.524 111.360 108.800 0.061 0.000 2.539 177 G HA2 -0.096 3.872 3.960 0.013 0.000 0.256 177 G HA3 -0.096 3.872 3.960 0.013 0.000 0.256 177 G C -0.151 174.840 174.900 0.151 0.000 1.233 177 G CA -0.139 45.005 45.100 0.074 0.000 0.936 177 G HN 1.300 nan 8.290 nan 0.000 0.571 178 S N -0.531 115.225 115.700 0.094 0.000 2.621 178 S HA 0.714 5.192 4.470 0.013 0.000 0.302 178 S C 0.382 174.918 174.600 -0.107 0.000 1.093 178 S CA -0.638 57.614 58.200 0.087 0.000 1.017 178 S CB 1.565 64.788 63.200 0.037 0.000 1.077 178 S HN 0.667 nan 8.310 nan 0.000 0.517 179 L N 1.778 122.883 121.223 -0.197 0.000 2.417 179 L HA 0.336 4.684 4.340 0.013 0.000 0.268 179 L C 0.154 176.781 176.870 -0.405 0.000 1.158 179 L CA 0.011 54.548 54.840 -0.504 0.000 0.819 179 L CB 0.608 42.279 42.059 -0.646 0.000 1.112 179 L HN 0.554 nan 8.230 nan 0.000 0.458 180 T N 1.692 115.926 114.554 -0.532 0.000 2.786 180 T HA 0.435 4.793 4.350 0.013 0.000 0.283 180 T C -0.780 173.719 174.700 -0.335 0.000 0.992 180 T CA -0.378 61.539 62.100 -0.305 0.000 0.954 180 T CB 0.433 69.151 68.868 -0.251 0.000 0.934 180 T HN 0.142 nan 8.240 nan 0.000 0.440 181 Y N 1.378 121.626 120.300 -0.086 0.000 2.334 181 Y HA 0.593 5.151 4.550 0.014 0.000 0.328 181 Y C 1.019 176.916 175.900 -0.005 0.000 1.130 181 Y CA -0.396 57.656 58.100 -0.080 0.000 1.163 181 Y CB 1.872 40.280 38.460 -0.087 0.000 1.207 181 Y HN 0.480 nan 8.280 nan 0.000 0.471 182 T N 1.424 116.078 114.554 0.167 0.000 2.900 182 T HA 0.596 4.954 4.350 0.013 0.000 0.295 182 T C -0.168 174.626 174.700 0.156 0.000 1.044 182 T CA -0.651 61.545 62.100 0.159 0.000 0.995 182 T CB 0.842 69.822 68.868 0.185 0.000 1.072 182 T HN 0.888 nan 8.240 nan 0.000 0.473 183 G N 1.753 110.638 108.800 0.143 0.000 2.467 183 G HA2 0.518 4.486 3.960 0.013 0.000 0.257 183 G HA3 0.518 4.486 3.960 0.013 0.000 0.257 183 G C -0.562 174.442 174.900 0.174 0.000 1.227 183 G CA -0.243 44.935 45.100 0.131 0.000 0.835 183 G HN 0.709 nan 8.290 nan 0.000 0.556 184 V N 1.726 121.742 119.914 0.169 0.000 2.547 184 V HA 0.276 4.404 4.120 0.013 0.000 0.299 184 V C -0.514 175.624 176.094 0.074 0.000 1.040 184 V CA -0.617 61.802 62.300 0.200 0.000 0.913 184 V CB 1.949 33.954 31.823 0.304 0.000 0.992 184 V HN 0.784 nan 8.190 nan 0.000 0.449 185 D N 3.124 123.561 120.400 0.062 0.000 2.473 185 D HA 0.174 4.822 4.640 0.013 0.000 0.226 185 D C 0.592 176.814 176.300 -0.129 0.000 1.089 185 D CA -0.484 53.498 54.000 -0.030 0.000 0.883 185 D CB 0.570 41.375 40.800 0.008 0.000 1.029 185 D HN 0.584 nan 8.370 nan 0.000 0.517 186 N N 1.727 120.223 118.700 -0.340 0.000 2.313 186 N HA -0.103 4.645 4.740 0.013 0.000 0.207 186 N C 1.086 176.337 175.510 -0.432 0.000 1.141 186 N CA 0.054 52.727 53.050 -0.629 0.000 0.830 186 N CB -0.059 37.488 38.487 -1.567 0.000 1.008 186 N HN 0.217 nan 8.380 nan 0.000 0.481 187 S N 0.148 115.700 115.700 -0.247 0.000 2.419 187 S HA -0.147 4.331 4.470 0.013 0.000 0.235 187 S C 1.295 175.805 174.600 -0.150 0.000 1.019 187 S CA 0.742 58.840 58.200 -0.170 0.000 0.982 187 S CB -0.186 62.952 63.200 -0.103 0.000 0.789 187 S HN 0.253 nan 8.310 nan 0.000 0.490 188 Q N 0.313 120.029 119.800 -0.140 0.000 2.247 188 Q HA 0.336 4.684 4.340 0.013 0.000 0.204 188 Q C 1.350 177.124 176.000 -0.376 0.000 0.872 188 Q CA 0.577 56.292 55.803 -0.146 0.000 0.951 188 Q CB 0.341 29.083 28.738 0.006 0.000 1.099 188 Q HN 0.779 nan 8.270 nan 0.000 0.501 189 G N 0.819 109.405 108.800 -0.357 0.000 2.157 189 G HA2 -0.255 3.713 3.960 0.013 0.000 0.248 189 G HA3 -0.255 3.713 3.960 0.013 0.000 0.248 189 G C -0.200 174.565 174.900 -0.225 0.000 0.979 189 G CA -0.069 44.830 45.100 -0.335 0.000 0.650 189 G HN 0.243 nan 8.290 nan 0.000 0.529 190 F N -1.398 118.622 119.950 0.116 0.000 2.497 190 F HA 0.712 5.247 4.527 0.013 0.000 0.331 190 F C 0.349 176.314 175.800 0.274 0.000 1.060 190 F CA -1.744 56.391 58.000 0.225 0.000 0.989 190 F CB 0.729 39.821 39.000 0.154 0.000 1.245 190 F HN 0.002 nan 8.300 nan 0.000 0.486 191 W N 1.576 123.288 121.300 0.688 0.000 1.606 191 W HA 0.372 5.040 4.660 0.014 0.000 0.455 191 W C 0.361 177.175 176.519 0.491 0.000 0.711 191 W CA -0.155 57.542 57.345 0.586 0.000 1.876 191 W CB 0.236 30.031 29.460 0.558 0.000 1.776 191 W HN 0.215 nan 8.180 nan 0.000 0.229 192 S N 3.254 119.260 115.700 0.510 0.000 2.475 192 S HA 0.666 5.144 4.470 0.013 0.000 0.281 192 S C -0.546 174.264 174.600 0.350 0.000 1.198 192 S CA -0.624 57.773 58.200 0.328 0.000 1.063 192 S CB 0.056 63.351 63.200 0.158 0.000 0.972 192 S HN 0.256 nan 8.310 nan 0.000 0.486 193 F N 2.345 122.391 119.950 0.159 0.000 2.650 193 F HA 0.682 5.216 4.527 0.012 0.000 0.320 193 F C -0.783 175.057 175.800 0.067 0.000 1.091 193 F CA -1.432 56.632 58.000 0.107 0.000 0.962 193 F CB 0.783 39.849 39.000 0.111 0.000 1.363 193 F HN 0.437 nan 8.300 nan 0.000 0.482 194 N N 0.254 119.027 118.700 0.123 0.000 2.361 194 N HA 0.648 5.396 4.740 0.013 0.000 0.302 194 N C -1.328 174.175 175.510 -0.011 0.000 1.074 194 N CA -1.074 51.965 53.050 -0.018 0.000 0.850 194 N CB 2.555 41.059 38.487 0.027 0.000 1.228 194 N HN 0.710 nan 8.380 nan 0.000 0.491 195 V N -1.043 118.755 119.914 -0.194 0.000 2.667 195 V HA 0.470 4.598 4.120 0.013 0.000 0.308 195 V C -0.101 175.874 176.094 -0.198 0.000 1.048 195 V CA -0.518 61.650 62.300 -0.220 0.000 0.928 195 V CB 2.015 33.627 31.823 -0.351 0.000 1.004 195 V HN 0.568 nan 8.190 nan 0.000 0.444 196 D N 1.555 121.875 120.400 -0.133 0.000 2.213 196 D HA 0.210 4.858 4.640 0.013 0.000 0.205 196 D C 0.807 177.049 176.300 -0.096 0.000 0.961 196 D CA 1.350 55.296 54.000 -0.089 0.000 0.853 196 D CB 0.865 41.629 40.800 -0.061 0.000 0.967 196 D HN 0.684 nan 8.370 nan 0.000 0.496 197 S N -1.758 113.864 115.700 -0.129 0.000 2.611 197 S HA 0.479 4.957 4.470 0.013 0.000 0.268 197 S C -2.050 172.494 174.600 -0.094 0.000 1.156 197 S CA -0.924 57.202 58.200 -0.122 0.000 0.817 197 S CB 0.794 63.907 63.200 -0.144 0.000 1.122 197 S HN 0.141 nan 8.310 nan 0.000 0.466 198 Y N -0.705 119.529 120.300 -0.110 0.000 2.562 198 Y HA 0.826 5.384 4.550 0.012 0.000 0.345 198 Y C -0.875 174.932 175.900 -0.155 0.000 1.045 198 Y CA -0.781 57.217 58.100 -0.170 0.000 1.028 198 Y CB 1.538 40.012 38.460 0.024 0.000 1.297 198 Y HN 0.406 nan 8.280 nan 0.000 0.463 199 T N 2.839 117.266 114.554 -0.211 0.000 2.847 199 T HA 0.712 5.070 4.350 0.013 0.000 0.291 199 T C -0.777 173.928 174.700 0.007 0.000 0.998 199 T CA -0.472 61.539 62.100 -0.149 0.000 0.967 199 T CB 0.986 69.761 68.868 -0.154 0.000 0.954 199 T HN 0.931 nan 8.240 nan 0.000 0.441 200 A N 2.971 125.946 122.820 0.258 0.000 2.412 200 A HA 0.773 5.100 4.320 0.013 0.000 0.334 200 A C 1.205 178.925 177.584 0.226 0.000 1.419 200 A CA 0.158 52.475 52.037 0.467 0.000 0.930 200 A CB -0.646 18.739 19.000 0.642 0.000 1.149 200 A HN 1.350 nan 8.150 nan 0.000 0.515 201 G N 1.971 110.869 108.800 0.164 0.000 2.574 201 G HA2 -0.320 3.648 3.960 0.013 0.000 0.301 201 G HA3 -0.320 3.648 3.960 0.013 0.000 0.301 201 G C 1.257 176.158 174.900 0.000 0.000 1.166 201 G CA 0.696 45.810 45.100 0.023 0.000 0.971 201 G HN 1.201 nan 8.290 nan 0.000 0.542 202 S N 1.695 117.382 115.700 -0.022 0.000 2.593 202 S HA 0.256 4.734 4.470 0.013 0.000 0.217 202 S C 0.747 175.335 174.600 -0.021 0.000 0.966 202 S CA 1.025 59.209 58.200 -0.026 0.000 0.914 202 S CB 0.114 63.294 63.200 -0.034 0.000 0.776 202 S HN 0.551 nan 8.310 nan 0.000 0.523 203 Q N 0.705 120.505 119.800 0.001 0.000 2.353 203 Q HA 0.554 4.902 4.340 0.013 0.000 0.268 203 Q C -1.060 174.904 176.000 -0.061 0.000 1.045 203 Q CA -0.325 55.475 55.803 -0.004 0.000 0.811 203 Q CB 2.145 30.913 28.738 0.050 0.000 1.305 203 Q HN 0.052 nan 8.270 nan 0.000 0.447 204 S N -0.032 115.570 115.700 -0.163 0.000 2.648 204 S HA 0.940 5.417 4.470 0.013 0.000 0.305 204 S C -0.435 173.844 174.600 -0.535 0.000 1.094 204 S CA -0.614 57.356 58.200 -0.383 0.000 0.983 204 S CB 1.863 64.907 63.200 -0.259 0.000 1.101 204 S HN 0.768 nan 8.310 nan 0.000 0.514 205 G N 0.309 108.525 108.800 -0.974 0.000 2.645 205 G HA2 0.509 4.477 3.960 0.013 0.000 0.292 205 G HA3 0.509 4.477 3.960 0.013 0.000 0.292 205 G C -1.927 172.785 174.900 -0.314 0.000 1.415 205 G CA -0.719 44.050 45.100 -0.552 0.000 0.785 205 G HN 0.523 nan 8.290 nan 0.000 0.483 206 D N -0.256 120.169 120.400 0.041 0.000 2.368 206 D HA 0.425 5.073 4.640 0.013 0.000 0.240 206 D C 1.119 177.580 176.300 0.269 0.000 1.169 206 D CA 0.678 54.748 54.000 0.117 0.000 0.906 206 D CB 1.137 42.017 40.800 0.132 0.000 1.187 206 D HN 0.531 nan 8.370 nan 0.000 0.435 207 G N -0.567 108.298 108.800 0.110 0.000 2.621 207 G HA2 0.538 4.506 3.960 0.013 0.000 0.271 207 G HA3 0.538 4.506 3.960 0.013 0.000 0.271 207 G C -0.589 174.374 174.900 0.105 0.000 1.236 207 G CA -0.333 44.741 45.100 -0.043 0.000 0.958 207 G HN 0.501 nan 8.290 nan 0.000 0.512 208 F N -2.510 117.499 119.950 0.097 0.000 3.169 208 F HA 0.702 5.236 4.527 0.012 0.000 0.325 208 F C -0.242 175.576 175.800 0.029 0.000 1.175 208 F CA -0.965 57.072 58.000 0.062 0.000 0.887 208 F CB 1.078 40.108 39.000 0.050 0.000 1.457 208 F HN 0.711 nan 8.300 nan 0.000 0.496 209 S N -0.212 115.687 115.700 0.332 0.000 2.607 209 S HA 0.999 5.477 4.470 0.013 0.000 0.303 209 S C -0.621 174.135 174.600 0.259 0.000 1.086 209 S CA -0.133 58.151 58.200 0.140 0.000 0.995 209 S CB 1.550 64.793 63.200 0.072 0.000 1.084 209 S HN 1.757 nan 8.310 nan 0.000 0.507 210 G N 0.190 108.998 108.800 0.013 0.000 2.608 210 G HA2 0.598 4.565 3.960 0.013 0.000 0.291 210 G HA3 0.598 4.565 3.960 0.013 0.000 0.291 210 G C -1.246 173.658 174.900 0.007 0.000 1.425 210 G CA -0.764 44.446 45.100 0.184 0.000 0.787 210 G HN 1.342 nan 8.290 nan 0.000 0.484 211 I N -1.788 118.951 120.570 0.281 0.000 2.562 211 I HA 0.853 5.031 4.170 0.013 0.000 0.301 211 I C 0.262 176.740 176.117 0.603 0.000 1.003 211 I CA -1.279 60.244 61.300 0.371 0.000 1.127 211 I CB 2.376 40.464 38.000 0.147 0.000 1.304 211 I HN 0.656 nan 8.210 nan 0.000 0.446 212 A N 3.611 126.862 122.820 0.719 0.000 2.310 212 A HA 0.414 4.741 4.320 0.013 0.000 0.300 212 A C -0.726 177.223 177.584 0.607 0.000 1.269 212 A CA -0.096 52.341 52.037 0.666 0.000 0.909 212 A CB -0.089 19.192 19.000 0.469 0.000 1.144 212 A HN 0.746 nan 8.150 nan 0.000 0.540 213 D N 2.586 123.288 120.400 0.503 0.000 2.389 213 D HA 0.230 4.878 4.640 0.013 0.000 0.256 213 D C 1.327 177.834 176.300 0.345 0.000 1.239 213 D CA 0.281 54.526 54.000 0.408 0.000 0.925 213 D CB 1.068 42.071 40.800 0.339 0.000 1.145 213 D HN 0.456 nan 8.370 nan 0.000 0.542 214 T N -0.244 114.500 114.554 0.317 0.000 3.007 214 T HA 0.001 4.359 4.350 0.013 0.000 0.270 214 T C 1.745 176.610 174.700 0.276 0.000 1.107 214 T CA 0.838 63.099 62.100 0.269 0.000 1.118 214 T CB 0.012 69.042 68.868 0.271 0.000 0.889 214 T HN 0.306 nan 8.240 nan 0.000 0.506 215 G N 0.555 109.521 108.800 0.277 0.000 2.813 215 G HA2 0.193 4.161 3.960 0.013 0.000 0.209 215 G HA3 0.193 4.161 3.960 0.013 0.000 0.209 215 G C 0.405 175.450 174.900 0.243 0.000 1.150 215 G CA -0.002 45.258 45.100 0.266 0.000 0.785 215 G HN 0.511 nan 8.290 nan 0.000 0.535 216 T N 0.533 115.227 114.554 0.233 0.000 2.771 216 T HA 0.360 4.718 4.350 0.013 0.000 0.281 216 T C 1.398 176.208 174.700 0.184 0.000 0.982 216 T CA -0.336 61.873 62.100 0.181 0.000 0.978 216 T CB 1.829 70.788 68.868 0.152 0.000 0.930 216 T HN -0.012 nan 8.240 nan 0.000 0.447 217 T N 3.315 117.956 114.554 0.145 0.000 2.777 217 T HA 0.075 4.433 4.350 0.013 0.000 0.266 217 T C 0.992 175.765 174.700 0.122 0.000 1.040 217 T CA 1.020 63.217 62.100 0.162 0.000 1.141 217 T CB -0.088 68.830 68.868 0.083 0.000 0.868 217 T HN 0.339 nan 8.240 nan 0.000 0.444 218 L N 0.196 121.436 121.223 0.028 0.000 2.397 218 L HA 0.578 4.926 4.340 0.013 0.000 0.266 218 L C -0.464 176.405 176.870 -0.002 0.000 1.040 218 L CA -1.294 53.539 54.840 -0.011 0.000 0.800 218 L CB 0.598 42.593 42.059 -0.108 0.000 1.324 218 L HN 0.074 nan 8.230 nan 0.000 0.469 219 L N 1.895 123.079 121.223 -0.065 0.000 2.255 219 L HA 0.409 4.757 4.340 0.013 0.000 0.289 219 L C -0.865 175.841 176.870 -0.274 0.000 1.046 219 L CA 0.123 54.862 54.840 -0.168 0.000 0.816 219 L CB 0.309 42.258 42.059 -0.183 0.000 1.197 219 L HN 0.277 nan 8.230 nan 0.000 0.427 220 L N 6.847 127.894 121.223 -0.294 0.000 2.280 220 L HA 0.521 4.869 4.340 0.013 0.000 0.287 220 L C -0.456 176.162 176.870 -0.420 0.000 1.023 220 L CA -0.325 54.338 54.840 -0.295 0.000 0.819 220 L CB 0.986 42.917 42.059 -0.213 0.000 1.212 220 L HN 0.555 nan 8.230 nan 0.000 0.420 221 L N 1.155 122.119 121.223 -0.432 0.000 2.256 221 L HA 0.538 4.885 4.340 0.013 0.000 0.261 221 L C -0.291 176.320 176.870 -0.433 0.000 1.022 221 L CA -1.205 53.311 54.840 -0.539 0.000 0.828 221 L CB 1.667 43.351 42.059 -0.625 0.000 1.374 221 L HN 0.434 nan 8.230 nan 0.000 0.436 222 D N 0.379 120.488 120.400 -0.485 0.000 2.423 222 D HA -0.029 4.618 4.640 0.013 0.000 0.238 222 D C 0.223 176.382 176.300 -0.234 0.000 1.142 222 D CA 0.289 54.089 54.000 -0.334 0.000 0.884 222 D CB 1.095 41.700 40.800 -0.324 0.000 1.199 222 D HN 0.501 nan 8.370 nan 0.000 0.438 223 D N -0.130 120.183 120.400 -0.146 0.000 2.221 223 D HA -0.158 4.490 4.640 0.013 0.000 0.204 223 D C 1.953 178.222 176.300 -0.052 0.000 0.982 223 D CA 1.304 55.261 54.000 -0.071 0.000 0.857 223 D CB 0.146 40.928 40.800 -0.030 0.000 0.934 223 D HN 0.331 nan 8.370 nan 0.000 0.475 224 S N -0.594 115.065 115.700 -0.068 0.000 2.383 224 S HA -0.122 4.356 4.470 0.013 0.000 0.227 224 S C 2.093 176.672 174.600 -0.035 0.000 1.026 224 S CA 0.756 58.940 58.200 -0.026 0.000 0.981 224 S CB -0.566 62.629 63.200 -0.007 0.000 0.818 224 S HN 0.108 nan 8.310 nan 0.000 0.472 225 V N 1.964 121.799 119.914 -0.132 0.000 2.270 225 V HA -0.124 4.004 4.120 0.013 0.000 0.245 225 V C 2.724 178.741 176.094 -0.129 0.000 1.043 225 V CA 1.634 63.818 62.300 -0.193 0.000 1.014 225 V CB -0.963 30.572 31.823 -0.480 0.000 0.645 225 V HN 0.457 nan 8.190 nan 0.000 0.447 226 V N 0.296 120.117 119.914 -0.155 0.000 2.282 226 V HA -0.293 3.834 4.120 0.013 0.000 0.249 226 V C 2.589 178.665 176.094 -0.030 0.000 1.057 226 V CA 2.494 64.734 62.300 -0.101 0.000 1.032 226 V CB -0.982 30.808 31.823 -0.055 0.000 0.645 226 V HN 0.566 nan 8.190 nan 0.000 0.447 227 S N -0.621 115.083 115.700 0.006 0.000 2.353 227 S HA -0.348 4.129 4.470 0.013 0.000 0.222 227 S C 2.015 176.638 174.600 0.037 0.000 1.035 227 S CA 2.066 60.295 58.200 0.048 0.000 1.025 227 S CB -0.461 62.782 63.200 0.072 0.000 0.902 227 S HN 0.742 nan 8.310 nan 0.000 0.440 228 Q N -0.219 119.607 119.800 0.044 0.000 2.077 228 Q HA -0.249 4.098 4.340 0.013 0.000 0.206 228 Q C 1.998 178.012 176.000 0.023 0.000 0.989 228 Q CA 1.750 57.590 55.803 0.062 0.000 0.853 228 Q CB -0.349 28.467 28.738 0.130 0.000 0.907 228 Q HN 0.662 nan 8.270 nan 0.000 0.418 229 Y N -0.078 120.141 120.300 -0.136 0.000 2.089 229 Y HA -0.285 4.272 4.550 0.011 0.000 0.282 229 Y C 1.658 177.346 175.900 -0.354 0.000 1.139 229 Y CA 2.200 60.129 58.100 -0.286 0.000 1.123 229 Y CB -0.548 37.599 38.460 -0.521 0.000 0.980 229 Y HN 0.205 nan 8.280 nan 0.000 0.493 230 Y N -0.143 120.094 120.300 -0.105 0.000 2.509 230 Y HA -0.147 4.409 4.550 0.011 0.000 0.293 230 Y C 2.744 178.575 175.900 -0.114 0.000 1.133 230 Y CA 0.887 58.880 58.100 -0.178 0.000 1.283 230 Y CB -0.439 37.794 38.460 -0.378 0.000 1.001 230 Y HN 0.272 nan 8.280 nan 0.000 0.555 231 S N -0.240 115.464 115.700 0.007 0.000 2.507 231 S HA -0.198 4.280 4.470 0.013 0.000 0.235 231 S C 1.333 175.909 174.600 -0.040 0.000 0.988 231 S CA 1.004 59.213 58.200 0.015 0.000 0.944 231 S CB -0.253 62.960 63.200 0.021 0.000 0.762 231 S HN 0.587 nan 8.310 nan 0.000 0.526 232 Q N 0.305 120.022 119.800 -0.138 0.000 2.282 232 Q HA 0.320 4.667 4.340 0.013 0.000 0.206 232 Q C -0.751 175.135 176.000 -0.189 0.000 0.878 232 Q CA -0.085 55.611 55.803 -0.178 0.000 0.944 232 Q CB 0.941 29.523 28.738 -0.259 0.000 1.100 232 Q HN 0.395 nan 8.270 nan 0.000 0.509 233 V N 1.047 120.879 119.914 -0.136 0.000 2.347 233 V HA 0.183 4.311 4.120 0.013 0.000 0.280 233 V C 0.035 176.145 176.094 0.026 0.000 1.021 233 V CA -0.581 61.671 62.300 -0.081 0.000 0.847 233 V CB 1.584 33.386 31.823 -0.036 0.000 0.990 233 V HN 0.034 nan 8.190 nan 0.000 0.444 234 S N 3.737 119.444 115.700 0.011 0.000 2.533 234 S HA 0.445 4.923 4.470 0.013 0.000 0.282 234 S C 1.284 175.940 174.600 0.092 0.000 1.304 234 S CA 0.885 59.111 58.200 0.045 0.000 1.063 234 S CB 0.366 63.583 63.200 0.028 0.000 0.881 234 S HN 1.656 nan 8.310 nan 0.000 0.493 235 G N 2.821 111.680 108.800 0.100 0.000 2.179 235 G HA2 -0.191 3.777 3.960 0.013 0.000 0.260 235 G HA3 -0.191 3.777 3.960 0.013 0.000 0.260 235 G C 0.248 175.244 174.900 0.160 0.000 0.977 235 G CA 0.059 45.228 45.100 0.114 0.000 0.641 235 G HN 1.327 nan 8.290 nan 0.000 0.533 236 A N 0.224 123.175 122.820 0.219 0.000 2.520 236 A HA 0.582 4.910 4.320 0.013 0.000 0.245 236 A C 0.577 178.290 177.584 0.216 0.000 1.072 236 A CA 1.316 53.533 52.037 0.301 0.000 0.761 236 A CB 0.166 19.419 19.000 0.421 0.000 1.004 236 A HN 1.535 nan 8.150 nan 0.000 0.499 237 Q N 1.889 121.756 119.800 0.113 0.000 2.482 237 Q HA 0.457 4.805 4.340 0.013 0.000 0.286 237 Q C -1.374 174.470 176.000 -0.259 0.000 1.007 237 Q CA -0.940 54.834 55.803 -0.048 0.000 0.801 237 Q CB 1.061 29.777 28.738 -0.035 0.000 1.455 237 Q HN 0.717 nan 8.270 nan 0.000 0.398 238 Q N 0.903 120.447 119.800 -0.426 0.000 2.288 238 Q HA 0.292 4.640 4.340 0.013 0.000 0.254 238 Q C -1.225 174.603 176.000 -0.286 0.000 0.932 238 Q CA -0.069 55.411 55.803 -0.538 0.000 0.902 238 Q CB 1.059 29.424 28.738 -0.623 0.000 1.203 238 Q HN 0.506 nan 8.270 nan 0.000 0.415 239 D N 0.552 120.806 120.400 -0.244 0.000 2.479 239 D HA 0.073 4.720 4.640 0.013 0.000 0.246 239 D C 0.511 176.727 176.300 -0.140 0.000 1.336 239 D CA -0.307 53.597 54.000 -0.160 0.000 0.967 239 D CB 1.288 42.006 40.800 -0.135 0.000 1.275 239 D HN 0.492 nan 8.370 nan 0.000 0.577 240 S N 3.321 118.950 115.700 -0.119 0.000 2.423 240 S HA -0.144 4.333 4.470 0.013 0.000 0.231 240 S C 1.375 175.928 174.600 -0.079 0.000 1.014 240 S CA 0.592 58.733 58.200 -0.098 0.000 0.965 240 S CB -0.057 63.092 63.200 -0.085 0.000 0.785 240 S HN 0.435 nan 8.310 nan 0.000 0.495 241 N N 2.853 121.510 118.700 -0.072 0.000 2.084 241 N HA 0.032 4.780 4.740 0.013 0.000 0.190 241 N C 2.002 177.477 175.510 -0.058 0.000 1.030 241 N CA 1.635 54.651 53.050 -0.057 0.000 0.849 241 N CB -0.895 37.562 38.487 -0.050 0.000 1.012 241 N HN 0.617 nan 8.380 nan 0.000 0.423 242 A N -0.315 122.461 122.820 -0.074 0.000 1.898 242 A HA 0.304 4.632 4.320 0.013 0.000 0.214 242 A C 1.669 179.206 177.584 -0.079 0.000 1.183 242 A CA 1.897 53.890 52.037 -0.073 0.000 0.622 242 A CB -0.377 18.566 19.000 -0.095 0.000 0.824 242 A HN 0.420 nan 8.150 nan 0.000 0.444 243 G N -3.917 104.824 108.800 -0.098 0.000 2.273 243 G HA2 0.457 4.425 3.960 0.013 0.000 0.162 243 G HA3 0.457 4.425 3.960 0.013 0.000 0.162 243 G C 0.808 175.640 174.900 -0.113 0.000 1.006 243 G CA 0.417 45.458 45.100 -0.099 0.000 0.704 243 G HN 2.042 nan 8.290 nan 0.000 0.487 244 G N -1.149 107.565 108.800 -0.143 0.000 2.398 244 G HA2 0.442 4.409 3.960 0.013 0.000 0.251 244 G HA3 0.442 4.409 3.960 0.013 0.000 0.251 244 G C -0.884 173.867 174.900 -0.248 0.000 1.277 244 G CA -0.295 44.704 45.100 -0.169 0.000 0.927 244 G HN 0.707 nan 8.290 nan 0.000 0.477 245 Y N 0.714 120.846 120.300 -0.280 0.000 2.620 245 Y HA 0.381 4.937 4.550 0.011 0.000 0.330 245 Y C 1.276 176.964 175.900 -0.353 0.000 1.186 245 Y CA 0.844 58.698 58.100 -0.410 0.000 1.467 245 Y CB 0.926 38.787 38.460 -0.999 0.000 1.262 245 Y HN 0.645 nan 8.280 nan 0.000 0.550 246 V N 2.014 121.822 119.914 -0.177 0.000 3.074 246 V HA 0.905 5.033 4.120 0.013 0.000 0.314 246 V C -0.940 175.027 176.094 -0.213 0.000 1.117 246 V CA -1.417 60.655 62.300 -0.380 0.000 1.014 246 V CB 2.237 33.893 31.823 -0.278 0.000 1.057 246 V HN 0.641 nan 8.190 nan 0.000 0.438 247 F N -1.483 118.509 119.950 0.070 0.000 2.773 247 F HA 0.577 5.108 4.527 0.006 0.000 0.314 247 F C -0.619 175.223 175.800 0.070 0.000 1.160 247 F CA -0.992 57.058 58.000 0.083 0.000 0.920 247 F CB 1.041 40.120 39.000 0.132 0.000 1.323 247 F HN 0.710 nan 8.300 nan 0.000 0.457 248 D N 0.833 121.436 120.400 0.337 0.000 2.458 248 D HA 0.025 4.672 4.640 0.013 0.000 0.243 248 D C 0.877 177.376 176.300 0.332 0.000 1.146 248 D CA 0.160 54.294 54.000 0.223 0.000 0.877 248 D CB 1.544 42.439 40.800 0.158 0.000 1.176 248 D HN 0.741 nan 8.370 nan 0.000 0.461 249 c N 2.514 121.246 118.600 0.220 0.000 2.409 249 c HA -0.089 4.488 4.570 0.013 0.000 0.288 249 c C 2.522 176.731 174.090 0.198 0.000 1.395 249 c CA 0.373 56.843 56.329 0.236 0.000 1.792 249 c CB -0.927 41.662 42.510 0.131 0.000 1.847 249 c HN 0.555 nan 8.230 nan 0.000 0.534 250 S N -0.354 115.436 115.700 0.149 0.000 2.593 250 S HA -0.011 4.467 4.470 0.013 0.000 0.217 250 S C 0.831 175.479 174.600 0.080 0.000 0.966 250 S CA 0.215 58.474 58.200 0.097 0.000 0.914 250 S CB -0.166 63.077 63.200 0.071 0.000 0.776 250 S HN 0.670 nan 8.310 nan 0.000 0.523 251 T N 3.925 118.541 114.554 0.104 0.000 2.946 251 T HA 0.047 4.405 4.350 0.013 0.000 0.311 251 T C 0.239 174.915 174.700 -0.040 0.000 1.063 251 T CA 0.151 62.261 62.100 0.017 0.000 1.139 251 T CB 0.131 68.974 68.868 -0.041 0.000 0.994 251 T HN 0.126 nan 8.240 nan 0.000 0.547 252 N N 3.367 122.034 118.700 -0.055 0.000 2.437 252 N HA 0.311 5.059 4.740 0.013 0.000 0.243 252 N C -0.580 174.864 175.510 -0.111 0.000 1.041 252 N CA -0.183 52.832 53.050 -0.057 0.000 0.940 252 N CB 0.451 38.916 38.487 -0.036 0.000 1.133 252 N HN 0.461 nan 8.380 nan 0.000 0.506 253 L N 3.546 124.701 121.223 -0.114 0.000 2.325 253 L HA 0.509 4.857 4.340 0.013 0.000 0.279 253 L C -1.816 175.019 176.870 -0.058 0.000 1.054 253 L CA -1.795 52.961 54.840 -0.139 0.000 0.804 253 L CB 0.955 42.946 42.059 -0.113 0.000 1.200 253 L HN 0.219 nan 8.230 nan 0.000 0.436 254 P HA 0.102 nan 4.420 nan 0.000 0.272 254 P C -1.141 176.258 177.300 0.164 0.000 1.230 254 P CA -0.429 62.654 63.100 -0.028 0.000 0.788 254 P CB 0.479 32.078 31.700 -0.167 0.000 0.949 255 D N 0.192 120.674 120.400 0.137 0.000 2.358 255 D HA 0.284 4.932 4.640 0.013 0.000 0.244 255 D C -0.701 175.783 176.300 0.307 0.000 1.163 255 D CA 0.333 54.440 54.000 0.178 0.000 0.945 255 D CB 0.229 41.081 40.800 0.086 0.000 1.152 255 D HN 0.212 nan 8.370 nan 0.000 0.451 256 F N 0.668 120.687 119.950 0.116 0.000 2.518 256 F HA 0.381 4.915 4.527 0.012 0.000 0.323 256 F C -0.600 175.272 175.800 0.121 0.000 1.129 256 F CA -0.512 57.560 58.000 0.119 0.000 0.920 256 F CB 1.279 40.287 39.000 0.013 0.000 1.160 256 F HN 0.237 nan 8.300 nan 0.000 0.440 257 S N 5.396 120.736 115.700 -0.600 0.000 2.569 257 S HA 0.890 5.368 4.470 0.013 0.000 0.280 257 S C -1.264 173.043 174.600 -0.489 0.000 1.111 257 S CA -0.435 57.537 58.200 -0.380 0.000 0.887 257 S CB 1.525 64.597 63.200 -0.214 0.000 1.095 257 S HN 1.207 nan 8.310 nan 0.000 0.476 258 V N -0.814 118.967 119.914 -0.222 0.000 2.823 258 V HA 0.873 5.001 4.120 0.013 0.000 0.312 258 V C -0.174 175.804 176.094 -0.194 0.000 1.072 258 V CA -0.685 61.523 62.300 -0.153 0.000 0.937 258 V CB 1.470 33.299 31.823 0.010 0.000 1.013 258 V HN 0.982 nan 8.190 nan 0.000 0.430 259 S N 3.422 119.015 115.700 -0.178 0.000 2.422 259 S HA 0.755 5.233 4.470 0.013 0.000 0.308 259 S C -0.613 173.911 174.600 -0.127 0.000 1.097 259 S CA -0.520 57.581 58.200 -0.166 0.000 1.099 259 S CB -0.105 63.014 63.200 -0.135 0.000 0.976 259 S HN 0.645 nan 8.310 nan 0.000 0.471 260 I N 4.128 124.634 120.570 -0.106 0.000 2.420 260 I HA 0.295 4.473 4.170 0.013 0.000 0.282 260 I C 0.540 176.681 176.117 0.040 0.000 1.019 260 I CA -0.433 60.843 61.300 -0.041 0.000 1.130 260 I CB 1.548 39.465 38.000 -0.138 0.000 1.262 260 I HN 0.651 nan 8.210 nan 0.000 0.454 261 S N 4.712 120.436 115.700 0.039 0.000 3.549 261 S HA -0.218 4.259 4.470 0.013 0.000 0.366 261 S C 1.288 175.924 174.600 0.061 0.000 1.012 261 S CA 1.034 59.267 58.200 0.056 0.000 1.141 261 S CB -1.031 62.218 63.200 0.080 0.000 0.910 261 S HN 1.334 nan 8.310 nan 0.000 0.471 262 G N -0.489 108.335 108.800 0.039 0.000 2.258 262 G HA2 -0.345 3.623 3.960 0.013 0.000 0.233 262 G HA3 -0.345 3.623 3.960 0.013 0.000 0.233 262 G C -0.105 174.838 174.900 0.071 0.000 1.006 262 G CA 0.249 45.374 45.100 0.042 0.000 0.620 262 G HN 1.070 nan 8.290 nan 0.000 0.511 263 Y N 2.446 122.712 120.300 -0.056 0.000 2.308 263 Y HA 0.596 5.153 4.550 0.012 0.000 0.329 263 Y C 0.128 175.973 175.900 -0.093 0.000 1.111 263 Y CA 0.023 58.081 58.100 -0.070 0.000 1.179 263 Y CB 1.485 39.899 38.460 -0.077 0.000 1.201 263 Y HN 0.051 nan 8.280 nan 0.000 0.483 264 T N 6.661 120.830 114.554 -0.643 0.000 2.762 264 T HA 0.517 4.874 4.350 0.013 0.000 0.303 264 T C -0.325 173.766 174.700 -1.015 0.000 0.977 264 T CA -0.432 61.291 62.100 -0.628 0.000 0.961 264 T CB 0.180 68.851 68.868 -0.327 0.000 0.944 264 T HN 0.754 nan 8.240 nan 0.000 0.481 265 A N 3.872 126.208 122.820 -0.806 0.000 2.269 265 A HA 0.579 4.907 4.320 0.013 0.000 0.302 265 A C 0.534 177.989 177.584 -0.213 0.000 1.266 265 A CA -0.542 51.171 52.037 -0.540 0.000 0.894 265 A CB 0.124 18.963 19.000 -0.268 0.000 1.147 265 A HN 0.661 nan 8.150 nan 0.000 0.537 266 T N 2.458 116.908 114.554 -0.174 0.000 2.779 266 T HA 0.458 4.816 4.350 0.013 0.000 0.280 266 T C -0.210 174.486 174.700 -0.007 0.000 0.987 266 T CA -0.314 61.746 62.100 -0.066 0.000 0.966 266 T CB 1.249 70.076 68.868 -0.069 0.000 0.933 266 T HN 0.370 nan 8.240 nan 0.000 0.442 267 V N 6.799 126.775 119.914 0.104 0.000 2.348 267 V HA 0.316 4.444 4.120 0.013 0.000 0.270 267 V C -2.005 174.154 176.094 0.109 0.000 1.037 267 V CA -2.150 60.224 62.300 0.123 0.000 0.872 267 V CB 0.599 32.574 31.823 0.253 0.000 1.002 267 V HN 0.696 nan 8.190 nan 0.000 0.464 268 P HA 0.117 nan 4.420 nan 0.000 0.271 268 P C 1.190 178.533 177.300 0.072 0.000 1.218 268 P CA 0.097 63.231 63.100 0.057 0.000 0.780 268 P CB 1.096 32.815 31.700 0.032 0.000 0.901 269 G N 2.160 111.006 108.800 0.075 0.000 2.475 269 G HA2 -0.307 3.660 3.960 0.013 0.000 0.220 269 G HA3 -0.307 3.660 3.960 0.013 0.000 0.220 269 G C 1.528 176.459 174.900 0.053 0.000 1.125 269 G CA 1.185 46.332 45.100 0.079 0.000 0.755 269 G HN 0.613 nan 8.290 nan 0.000 0.565 270 S N 0.236 115.957 115.700 0.035 0.000 2.423 270 S HA 0.087 4.564 4.470 0.013 0.000 0.231 270 S C 2.199 176.796 174.600 -0.005 0.000 1.014 270 S CA 0.800 59.014 58.200 0.022 0.000 0.965 270 S CB -0.237 62.974 63.200 0.018 0.000 0.785 270 S HN 0.308 nan 8.310 nan 0.000 0.495 271 L N 0.469 121.691 121.223 -0.003 0.000 2.341 271 L HA 0.262 4.609 4.340 0.013 0.000 0.214 271 L C 1.997 178.892 176.870 0.041 0.000 1.115 271 L CA 0.558 55.377 54.840 -0.034 0.000 0.820 271 L CB -0.399 41.654 42.059 -0.010 0.000 0.944 271 L HN 0.305 nan 8.230 nan 0.000 0.452 272 I N -0.394 120.223 120.570 0.078 0.000 3.111 272 I HA -0.122 4.056 4.170 0.013 0.000 0.272 272 I C 0.953 177.220 176.117 0.249 0.000 1.268 272 I CA 0.235 61.607 61.300 0.120 0.000 1.467 272 I CB -0.304 37.727 38.000 0.053 0.000 1.087 272 I HN 0.214 nan 8.210 nan 0.000 0.467 273 N N 0.841 119.676 118.700 0.226 0.000 2.439 273 N HA -0.087 4.661 4.740 0.013 0.000 0.243 273 N C 0.607 176.275 175.510 0.262 0.000 1.088 273 N CA 0.041 53.307 53.050 0.360 0.000 0.940 273 N CB 0.370 39.025 38.487 0.280 0.000 1.180 273 N HN 0.150 nan 8.380 nan 0.000 0.505 274 Y N 4.269 124.680 120.300 0.186 0.000 2.200 274 Y HA 0.104 4.666 4.550 0.020 0.000 0.290 274 Y C 1.197 177.155 175.900 0.097 0.000 1.137 274 Y CA 1.852 60.017 58.100 0.109 0.000 1.163 274 Y CB -0.154 38.362 38.460 0.093 0.000 0.988 274 Y HN 0.593 nan 8.280 nan 0.000 0.518 275 G N -1.670 107.152 108.800 0.037 0.000 2.362 275 G HA2 0.108 4.076 3.960 0.013 0.000 0.288 275 G HA3 0.108 4.076 3.960 0.013 0.000 0.288 275 G C -3.058 171.853 174.900 0.020 0.000 1.305 275 G CA -0.915 44.154 45.100 -0.052 0.000 0.910 275 G HN -0.103 nan 8.290 nan 0.000 0.518 276 P HA 0.167 nan 4.420 nan 0.000 0.264 276 P C 1.085 178.395 177.300 0.018 0.000 1.183 276 P CA 0.701 63.800 63.100 -0.000 0.000 0.763 276 P CB 0.989 32.686 31.700 -0.005 0.000 0.807 277 S N 2.085 117.777 115.700 -0.012 0.000 2.522 277 S HA 0.126 4.604 4.470 0.013 0.000 0.227 277 S C 1.313 175.912 174.600 -0.001 0.000 0.986 277 S CA 0.392 58.587 58.200 -0.009 0.000 0.929 277 S CB -1.080 62.076 63.200 -0.073 0.000 0.769 277 S HN 0.791 nan 8.310 nan 0.000 0.529 278 G N 2.046 110.844 108.800 -0.003 0.000 2.326 278 G HA2 -0.053 3.915 3.960 0.013 0.000 0.286 278 G HA3 -0.053 3.915 3.960 0.013 0.000 0.286 278 G C -0.611 174.281 174.900 -0.014 0.000 1.096 278 G CA -0.036 45.062 45.100 -0.004 0.000 1.003 278 G HN 1.124 nan 8.290 nan 0.000 0.503 279 D N -2.216 118.171 120.400 -0.020 0.000 2.369 279 D HA 0.605 5.253 4.640 0.013 0.000 0.185 279 D C 0.851 177.136 176.300 -0.026 0.000 1.253 279 D CA 0.754 54.739 54.000 -0.024 0.000 1.107 279 D CB 0.167 40.949 40.800 -0.031 0.000 1.588 279 D HN 1.767 nan 8.370 nan 0.000 0.561 280 G N 1.496 110.285 108.800 -0.018 0.000 2.642 280 G HA2 -0.104 3.864 3.960 0.013 0.000 0.231 280 G HA3 -0.104 3.864 3.960 0.013 0.000 0.231 280 G C 0.748 175.641 174.900 -0.013 0.000 1.338 280 G CA -0.082 45.009 45.100 -0.015 0.000 0.883 280 G HN 1.604 nan 8.290 nan 0.000 0.570 281 S N -0.187 115.509 115.700 -0.007 0.000 2.859 281 S HA 0.467 4.945 4.470 0.013 0.000 0.245 281 S C 0.830 175.430 174.600 -0.001 0.000 1.008 281 S CA 1.208 59.409 58.200 0.001 0.000 1.089 281 S CB -0.830 62.376 63.200 0.010 0.000 0.798 281 S HN 2.034 nan 8.310 nan 0.000 0.477 282 T N -2.271 112.266 114.554 -0.028 0.000 2.926 282 T HA 0.706 5.064 4.350 0.013 0.000 0.289 282 T C -0.424 174.211 174.700 -0.108 0.000 1.054 282 T CA -0.857 61.203 62.100 -0.067 0.000 1.015 282 T CB 1.281 70.086 68.868 -0.106 0.000 1.167 282 T HN 0.234 nan 8.240 nan 0.000 0.526 283 c N 1.368 119.824 118.600 -0.240 0.000 2.529 283 c HA 0.684 5.262 4.570 0.013 0.000 0.329 283 c C -0.035 173.709 174.090 -0.576 0.000 1.194 283 c CA -0.975 55.184 56.329 -0.283 0.000 1.779 283 c CB 1.199 43.651 42.510 -0.097 0.000 2.322 283 c HN 0.924 nan 8.230 nan 0.000 0.500 284 L N 2.547 123.632 121.223 -0.230 0.000 2.334 284 L HA 0.507 4.855 4.340 0.013 0.000 0.277 284 L C 0.708 177.574 176.870 -0.007 0.000 1.075 284 L CA 0.278 55.013 54.840 -0.176 0.000 0.804 284 L CB 1.081 43.164 42.059 0.041 0.000 1.174 284 L HN 0.949 nan 8.230 nan 0.000 0.438 285 G N 1.961 110.818 108.800 0.095 0.000 2.403 285 G HA2 0.301 4.269 3.960 0.013 0.000 0.259 285 G HA3 0.301 4.269 3.960 0.013 0.000 0.259 285 G C 0.840 175.918 174.900 0.297 0.000 1.244 285 G CA 0.072 45.515 45.100 0.571 0.000 0.849 285 G HN 0.939 nan 8.290 nan 0.000 0.532 286 G N 1.247 110.218 108.800 0.285 0.000 2.572 286 G HA2 0.032 4.000 3.960 0.013 0.000 0.216 286 G HA3 0.032 4.000 3.960 0.013 0.000 0.216 286 G C 0.708 175.604 174.900 -0.006 0.000 1.133 286 G CA -0.028 45.149 45.100 0.128 0.000 0.791 286 G HN 0.568 nan 8.290 nan 0.000 0.538 287 I N 1.192 121.739 120.570 -0.038 0.000 2.315 287 I HA 0.333 4.511 4.170 0.013 0.000 0.291 287 I C -0.446 175.687 176.117 0.026 0.000 1.006 287 I CA -0.384 60.799 61.300 -0.194 0.000 1.265 287 I CB 1.385 39.019 38.000 -0.610 0.000 1.387 287 I HN 0.049 nan 8.210 nan 0.000 0.475 288 Q N 3.607 123.366 119.800 -0.068 0.000 2.565 288 Q HA 0.328 4.676 4.340 0.013 0.000 0.294 288 Q C -0.734 175.218 176.000 -0.080 0.000 1.005 288 Q CA -0.819 54.986 55.803 0.002 0.000 0.771 288 Q CB 1.981 30.715 28.738 -0.007 0.000 1.486 288 Q HN 0.596 nan 8.270 nan 0.000 0.422 289 S N 1.000 116.680 115.700 -0.034 0.000 2.562 289 S HA 0.013 4.491 4.470 0.013 0.000 0.281 289 S C 0.809 175.325 174.600 -0.141 0.000 1.333 289 S CA -0.003 58.145 58.200 -0.087 0.000 1.052 289 S CB 0.179 63.360 63.200 -0.032 0.000 0.884 289 S HN 0.641 nan 8.310 nan 0.000 0.506 290 N N 2.210 120.791 118.700 -0.198 0.000 2.383 290 N HA 0.022 4.770 4.740 0.013 0.000 0.192 290 N C 0.110 175.496 175.510 -0.207 0.000 1.141 290 N CA 0.413 53.319 53.050 -0.240 0.000 0.851 290 N CB -0.447 37.837 38.487 -0.338 0.000 0.976 290 N HN 0.555 nan 8.380 nan 0.000 0.465 291 S N -1.024 114.587 115.700 -0.149 0.000 3.587 291 S HA -0.084 4.393 4.470 0.013 0.000 0.337 291 S C 0.969 175.496 174.600 -0.122 0.000 1.119 291 S CA 0.829 58.960 58.200 -0.114 0.000 0.976 291 S CB -2.080 61.063 63.200 -0.095 0.000 0.922 291 S HN 1.247 nan 8.310 nan 0.000 0.503 292 G N 0.002 108.716 108.800 -0.144 0.000 2.221 292 G HA2 -0.347 3.621 3.960 0.013 0.000 0.265 292 G HA3 -0.347 3.621 3.960 0.013 0.000 0.265 292 G C 0.528 175.338 174.900 -0.151 0.000 1.041 292 G CA 0.397 45.420 45.100 -0.129 0.000 0.807 292 G HN 0.784 nan 8.290 nan 0.000 0.502 293 I N -0.493 119.930 120.570 -0.245 0.000 2.830 293 I HA 0.291 4.469 4.170 0.013 0.000 0.263 293 I C 2.161 178.099 176.117 -0.297 0.000 1.230 293 I CA 1.935 63.043 61.300 -0.319 0.000 1.480 293 I CB 0.098 37.784 38.000 -0.524 0.000 1.095 293 I HN 1.051 nan 8.210 nan 0.000 0.455 294 G N 0.251 108.906 108.800 -0.241 0.000 2.179 294 G HA2 -0.266 3.701 3.960 0.013 0.000 0.220 294 G HA3 -0.266 3.701 3.960 0.013 0.000 0.220 294 G C 0.225 175.174 174.900 0.081 0.000 0.990 294 G CA 0.121 45.195 45.100 -0.043 0.000 0.646 294 G HN 0.461 nan 8.290 nan 0.000 0.517 295 F N -0.427 119.478 119.950 -0.075 0.000 2.668 295 F HA 0.856 5.391 4.527 0.013 0.000 0.309 295 F C -0.188 175.522 175.800 -0.151 0.000 1.117 295 F CA -1.110 56.846 58.000 -0.073 0.000 0.951 295 F CB 0.889 39.869 39.000 -0.034 0.000 1.323 295 F HN 0.045 nan 8.300 nan 0.000 0.451 296 S N 1.271 116.997 115.700 0.043 0.000 2.616 296 S HA 0.689 5.167 4.470 0.013 0.000 0.277 296 S C -0.524 174.025 174.600 -0.085 0.000 1.234 296 S CA -0.562 57.504 58.200 -0.223 0.000 1.028 296 S CB 1.190 64.106 63.200 -0.473 0.000 0.988 296 S HN 0.511 nan 8.310 nan 0.000 0.522 297 I N 2.450 122.878 120.570 -0.237 0.000 2.359 297 I HA 0.281 4.458 4.170 0.013 0.000 0.284 297 I C -1.090 174.962 176.117 -0.109 0.000 1.018 297 I CA -0.201 61.071 61.300 -0.047 0.000 1.173 297 I CB 0.493 38.485 38.000 -0.014 0.000 1.326 297 I HN 0.488 nan 8.210 nan 0.000 0.462 298 F N 5.291 125.295 119.950 0.091 0.000 2.567 298 F HA 0.377 4.912 4.527 0.012 0.000 0.352 298 F C 1.315 177.262 175.800 0.245 0.000 1.229 298 F CA -0.272 57.780 58.000 0.087 0.000 1.228 298 F CB 0.125 39.100 39.000 -0.042 0.000 1.568 298 F HN 0.480 nan 8.300 nan 0.000 0.634 299 G N 1.172 110.149 108.800 0.295 0.000 2.508 299 G HA2 0.013 3.981 3.960 0.013 0.000 0.278 299 G HA3 0.013 3.981 3.960 0.013 0.000 0.278 299 G C 0.734 175.830 174.900 0.326 0.000 1.389 299 G CA -0.429 44.839 45.100 0.280 0.000 1.050 299 G HN 0.374 nan 8.290 nan 0.000 0.522 300 D N -0.547 120.014 120.400 0.268 0.000 2.133 300 D HA -0.155 4.493 4.640 0.013 0.000 0.195 300 D C 2.559 179.009 176.300 0.249 0.000 0.997 300 D CA 0.659 54.804 54.000 0.243 0.000 0.840 300 D CB -0.037 40.964 40.800 0.336 0.000 0.947 300 D HN 0.172 nan 8.370 nan 0.000 0.452 301 I N 0.443 121.166 120.570 0.255 0.000 2.145 301 I HA -0.285 3.893 4.170 0.013 0.000 0.244 301 I C 2.358 178.620 176.117 0.241 0.000 1.075 301 I CA 1.087 62.522 61.300 0.225 0.000 1.332 301 I CB -0.901 37.202 38.000 0.172 0.000 1.033 301 I HN -0.013 nan 8.210 nan 0.000 0.410 302 F N 1.689 121.742 119.950 0.172 0.000 2.113 302 F HA -0.161 4.374 4.527 0.013 0.000 0.297 302 F C 2.364 178.284 175.800 0.200 0.000 1.103 302 F CA 1.502 59.644 58.000 0.237 0.000 1.248 302 F CB -0.343 38.905 39.000 0.412 0.000 0.999 302 F HN -0.103 nan 8.300 nan 0.000 0.475 303 L N 0.113 121.492 121.223 0.261 0.000 2.275 303 L HA -0.171 4.177 4.340 0.013 0.000 0.215 303 L C 2.185 179.028 176.870 -0.045 0.000 1.119 303 L CA 1.090 55.977 54.840 0.077 0.000 0.790 303 L CB -0.706 41.453 42.059 0.167 0.000 0.919 303 L HN 0.063 nan 8.230 nan 0.000 0.443 304 K N -0.012 120.385 120.400 -0.004 0.000 2.362 304 K HA -0.103 4.224 4.320 0.013 0.000 0.200 304 K C 2.158 178.747 176.600 -0.018 0.000 1.046 304 K CA 1.372 57.663 56.287 0.008 0.000 0.952 304 K CB 0.008 32.563 32.500 0.091 0.000 0.753 304 K HN 0.401 nan 8.250 nan 0.000 0.466 305 S N -0.499 115.146 115.700 -0.091 0.000 2.503 305 S HA 0.071 4.549 4.470 0.013 0.000 0.217 305 S C 0.608 175.147 174.600 -0.101 0.000 0.999 305 S CA -0.249 57.889 58.200 -0.102 0.000 0.914 305 S CB 0.292 63.398 63.200 -0.158 0.000 0.782 305 S HN 0.009 nan 8.310 nan 0.000 0.520 306 Q N 0.028 119.748 119.800 -0.134 0.000 2.416 306 Q HA 0.431 4.779 4.340 0.013 0.000 0.279 306 Q C -1.760 174.236 176.000 -0.006 0.000 1.101 306 Q CA -0.744 55.022 55.803 -0.062 0.000 0.830 306 Q CB 1.600 30.276 28.738 -0.103 0.000 1.402 306 Q HN 0.500 nan 8.270 nan 0.000 0.445 307 Y N 0.357 120.582 120.300 -0.125 0.000 2.331 307 Y HA 0.491 5.048 4.550 0.012 0.000 0.338 307 Y C -1.050 174.658 175.900 -0.321 0.000 0.992 307 Y CA -0.607 57.387 58.100 -0.176 0.000 1.121 307 Y CB 1.049 39.442 38.460 -0.112 0.000 1.184 307 Y HN 0.280 nan 8.280 nan 0.000 0.469 308 V N 7.007 126.445 119.914 -0.794 0.000 2.540 308 V HA 0.409 4.536 4.120 0.013 0.000 0.302 308 V C -0.834 174.645 176.094 -1.025 0.000 1.035 308 V CA -1.029 60.729 62.300 -0.903 0.000 0.873 308 V CB 1.482 32.874 31.823 -0.718 0.000 0.992 308 V HN 0.576 nan 8.190 nan 0.000 0.428 309 V N 4.912 124.186 119.914 -1.065 0.000 2.370 309 V HA 0.464 4.592 4.120 0.013 0.000 0.279 309 V C -0.699 174.802 176.094 -0.990 0.000 1.029 309 V CA -0.302 61.507 62.300 -0.818 0.000 0.870 309 V CB 1.238 32.748 31.823 -0.522 0.000 0.984 309 V HN 0.690 nan 8.190 nan 0.000 0.451 310 F N 3.100 122.353 119.950 -1.163 0.000 2.303 310 F HA 0.406 4.940 4.527 0.012 0.000 0.368 310 F C 0.327 175.581 175.800 -0.910 0.000 1.105 310 F CA -0.781 56.285 58.000 -1.557 0.000 1.153 310 F CB 0.769 38.060 39.000 -2.848 0.000 1.362 310 F HN 0.406 nan 8.300 nan 0.000 0.511 311 D N 1.233 121.525 120.400 -0.180 0.000 2.349 311 D HA 0.112 4.760 4.640 0.013 0.000 0.232 311 D C 1.082 177.617 176.300 0.392 0.000 1.071 311 D CA -0.164 53.904 54.000 0.113 0.000 0.832 311 D CB 1.503 42.347 40.800 0.074 0.000 1.086 311 D HN 0.408 nan 8.370 nan 0.000 0.504 312 S N 2.422 118.416 115.700 0.491 0.000 2.507 312 S HA -0.099 4.379 4.470 0.013 0.000 0.235 312 S C 0.460 175.247 174.600 0.312 0.000 0.988 312 S CA 0.182 58.701 58.200 0.530 0.000 0.944 312 S CB 0.015 63.569 63.200 0.591 0.000 0.762 312 S HN 0.357 nan 8.310 nan 0.000 0.526 313 D N 1.494 122.022 120.400 0.213 0.000 2.365 313 D HA 0.548 5.196 4.640 0.013 0.000 0.237 313 D C 0.983 177.338 176.300 0.091 0.000 1.190 313 D CA 0.907 54.977 54.000 0.117 0.000 0.867 313 D CB 0.794 41.634 40.800 0.066 0.000 1.050 313 D HN 0.434 nan 8.370 nan 0.000 0.491 314 G N 4.039 112.887 108.800 0.081 0.000 2.893 314 G HA2 -0.139 3.828 3.960 0.013 0.000 0.160 314 G HA3 -0.139 3.828 3.960 0.013 0.000 0.160 314 G C -2.080 172.854 174.900 0.056 0.000 2.432 314 G CA -0.588 44.548 45.100 0.061 0.000 1.388 314 G HN 0.497 nan 8.290 nan 0.000 0.415 315 P HA 0.513 nan 4.420 nan 0.000 0.274 315 P C -0.728 176.701 177.300 0.214 0.000 1.256 315 P CA 0.126 63.353 63.100 0.211 0.000 0.795 315 P CB 1.103 32.970 31.700 0.280 0.000 1.038 316 Q N -0.466 119.497 119.800 0.271 0.000 2.534 316 Q HA 0.698 5.046 4.340 0.013 0.000 0.290 316 Q C -1.748 174.320 176.000 0.113 0.000 0.991 316 Q CA -1.088 54.831 55.803 0.194 0.000 0.783 316 Q CB 1.291 30.108 28.738 0.132 0.000 1.470 316 Q HN 0.272 nan 8.270 nan 0.000 0.406 317 L N 0.821 122.002 121.223 -0.069 0.000 2.362 317 L HA 0.799 5.146 4.340 0.013 0.000 0.275 317 L C -0.158 176.272 176.870 -0.734 0.000 0.998 317 L CA -0.810 53.680 54.840 -0.583 0.000 0.820 317 L CB 2.221 43.756 42.059 -0.874 0.000 1.270 317 L HN 0.899 nan 8.230 nan 0.000 0.415 318 G N 1.960 110.124 108.800 -1.060 0.000 2.420 318 G HA2 0.741 4.709 3.960 0.013 0.000 0.331 318 G HA3 0.741 4.709 3.960 0.013 0.000 0.331 318 G C -1.391 172.738 174.900 -1.286 0.000 1.168 318 G CA -0.259 44.016 45.100 -1.376 0.000 0.936 318 G HN 0.291 nan 8.290 nan 0.000 0.479 319 F N 0.254 119.732 119.950 -0.787 0.000 2.576 319 F HA 0.794 5.329 4.527 0.012 0.000 0.313 319 F C 0.363 175.695 175.800 -0.780 0.000 1.078 319 F CA -0.614 57.008 58.000 -0.630 0.000 0.921 319 F CB 2.860 41.645 39.000 -0.358 0.000 1.232 319 F HN 0.761 nan 8.300 nan 0.000 0.459 320 A N 2.104 124.724 122.820 -0.333 0.000 2.608 320 A HA 0.831 5.159 4.320 0.013 0.000 0.292 320 A C -3.197 174.396 177.584 0.015 0.000 1.066 320 A CA -1.759 50.090 52.037 -0.313 0.000 0.676 320 A CB 1.698 20.439 19.000 -0.432 0.000 1.277 320 A HN 0.325 nan 8.150 nan 0.000 0.413 321 P HA 0.221 nan 4.420 nan 0.000 0.275 321 P C -0.631 176.738 177.300 0.115 0.000 1.227 321 P CA 0.026 63.199 63.100 0.123 0.000 0.781 321 P CB 0.441 32.215 31.700 0.122 0.000 0.906 322 Q N 0.975 120.826 119.800 0.085 0.000 2.364 322 Q HA 0.360 4.708 4.340 0.013 0.000 0.267 322 Q C 0.385 176.414 176.000 0.049 0.000 0.999 322 Q CA -0.116 55.737 55.803 0.084 0.000 0.886 322 Q CB 0.682 29.456 28.738 0.060 0.000 1.243 322 Q HN 0.528 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.831 122.820 0.018 0.000 2.254 323 A HA 0.000 4.328 4.320 0.013 0.000 0.244 323 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 323 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486