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 3n2b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYFNYQEDG QLWAEQVPLA DLANQYGTPL YVYSRATLER HWHAFDKSVG DATA SEQUENCE DYPHLICYAV KANSNLGVLN TLARLGSGFD IVSVGELERV LAAGGDPSKV DATA SEQUENCE VFSGVGKTEA EMKRALQLKI KCFNVESEPE LQRLNKVAGE LGVKAPISLR DATA SEQUENCE INPDVDAKTH PYISTGLRDN KFGITFDRAA QVYRLAHSLP NLDVHGIDCH DATA SEQUENCE IGSQLTALAP FIDATDRLLA LIDSLKAEGI HIRHLDVGGG LXXXXXXXXX DATA SEQUENCE XXXSEYAKAL LDRLERHRDL ELIFEPGRAI AANAGVLVTK VEFLKHTEHK DATA SEQUENCE NFAIIDAAMN DLIXXXXXXX WQDIIPLRPR QGEAQTYDLV GPVCETSDFL DATA SEQUENCE GKDRDLVLQE GDLLAVRSSG AYGFTMSSNY NTRPRVAEVM VDGNKTYLVR DATA SEQUENCE QREELSSLWA LESVLPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.440 176.300 0.234 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 D N -1.385 119.103 120.400 0.147 0.000 2.890 2 D HA 0.259 4.897 4.640 -0.003 0.000 0.306 2 D C -1.438 174.875 176.300 0.021 0.000 1.280 2 D CA -0.625 53.506 54.000 0.219 0.000 0.742 2 D CB 0.057 41.070 40.800 0.354 0.000 1.266 2 D HN 0.731 nan 8.370 nan 0.000 0.433 3 Y N -0.876 119.363 120.300 -0.101 0.000 2.625 3 Y HA 0.403 4.951 4.550 -0.003 0.000 0.285 3 Y C -0.170 175.548 175.900 -0.303 0.000 1.168 3 Y CA -0.629 57.355 58.100 -0.192 0.000 1.250 3 Y CB 0.231 38.553 38.460 -0.230 0.000 1.130 3 Y HN 0.082 nan 8.280 nan 0.000 0.526 4 F N 1.206 121.236 119.950 0.133 0.000 2.335 4 F HA 0.315 4.840 4.527 -0.003 0.000 0.365 4 F C -0.308 175.488 175.800 -0.008 0.000 1.122 4 F CA -0.693 57.344 58.000 0.061 0.000 1.151 4 F CB 0.188 39.200 39.000 0.020 0.000 1.282 4 F HN 0.030 nan 8.300 nan 0.000 0.513 5 N N 1.368 120.149 118.700 0.135 0.000 2.242 5 N HA 0.395 5.133 4.740 -0.003 0.000 0.292 5 N C -1.375 174.198 175.510 0.105 0.000 1.125 5 N CA -0.919 52.168 53.050 0.063 0.000 0.783 5 N CB 1.581 40.097 38.487 0.048 0.000 1.558 5 N HN 0.190 nan 8.380 nan 0.000 0.472 6 Y N 0.943 121.339 120.300 0.160 0.000 2.357 6 Y HA 0.236 4.785 4.550 -0.003 0.000 0.340 6 Y C 0.743 176.705 175.900 0.103 0.000 1.260 6 Y CA 0.194 58.401 58.100 0.178 0.000 1.425 6 Y CB 0.623 39.158 38.460 0.125 0.000 1.326 6 Y HN 0.295 nan 8.280 nan 0.000 0.580 7 Q N 0.425 120.405 119.800 0.299 0.000 2.528 7 Q HA 0.163 4.501 4.340 -0.003 0.000 0.289 7 Q C 0.805 176.861 176.000 0.094 0.000 1.091 7 Q CA -0.902 54.928 55.803 0.045 0.000 0.797 7 Q CB 1.532 30.074 28.738 -0.326 0.000 1.466 7 Q HN 0.696 nan 8.270 nan 0.000 0.436 8 E N 0.918 121.130 120.200 0.020 0.000 2.333 8 E HA -0.244 4.104 4.350 -0.003 0.000 0.200 8 E C 0.505 177.149 176.600 0.073 0.000 1.010 8 E CA 1.770 58.191 56.400 0.035 0.000 0.841 8 E CB -0.151 29.552 29.700 0.005 0.000 0.757 8 E HN 0.708 nan 8.360 nan 0.000 0.508 9 D N 0.111 120.592 120.400 0.135 0.000 2.349 9 D HA 0.074 4.712 4.640 -0.003 0.000 0.224 9 D C 1.326 177.723 176.300 0.162 0.000 1.029 9 D CA 0.753 54.852 54.000 0.166 0.000 0.879 9 D CB -0.290 40.662 40.800 0.254 0.000 0.906 9 D HN 0.325 nan 8.370 nan 0.000 0.528 10 G N 0.479 109.374 108.800 0.159 0.000 2.136 10 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.242 10 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.242 10 G C -0.036 174.971 174.900 0.179 0.000 0.989 10 G CA 0.471 45.635 45.100 0.107 0.000 0.682 10 G HN 0.749 nan 8.290 nan 0.000 0.522 11 Q N -1.138 118.857 119.800 0.326 0.000 2.458 11 Q HA 0.842 5.180 4.340 -0.003 0.000 0.282 11 Q C -0.649 175.660 176.000 0.514 0.000 1.106 11 Q CA -1.421 54.581 55.803 0.331 0.000 0.814 11 Q CB 1.988 30.803 28.738 0.128 0.000 1.425 11 Q HN 0.462 nan 8.270 nan 0.000 0.437 12 L N 1.657 123.074 121.223 0.323 0.000 2.305 12 L HA 0.472 4.810 4.340 -0.003 0.000 0.281 12 L C -1.602 175.366 176.870 0.163 0.000 1.085 12 L CA 0.173 55.111 54.840 0.163 0.000 0.813 12 L CB 0.363 42.365 42.059 -0.095 0.000 1.157 12 L HN 0.669 nan 8.230 nan 0.000 0.436 13 W N 3.785 125.111 121.300 0.044 0.000 2.627 13 W HA 0.736 5.394 4.660 -0.003 0.000 0.339 13 W C -0.414 176.150 176.519 0.074 0.000 1.058 13 W CA -0.775 56.603 57.345 0.056 0.000 1.223 13 W CB 1.750 31.235 29.460 0.043 0.000 1.389 13 W HN 0.648 nan 8.180 nan 0.000 0.541 14 A N 2.804 125.782 122.820 0.263 0.000 2.273 14 A HA 0.603 4.922 4.320 -0.003 0.000 0.320 14 A C 0.323 177.926 177.584 0.033 0.000 1.358 14 A CA -0.134 51.944 52.037 0.069 0.000 0.910 14 A CB -0.086 18.999 19.000 0.141 0.000 1.159 14 A HN 0.864 nan 8.150 nan 0.000 0.526 15 E N 0.659 120.855 120.200 -0.006 0.000 3.304 15 E HA -0.317 4.031 4.350 -0.003 0.000 0.365 15 E C -0.134 176.563 176.600 0.162 0.000 1.512 15 E CA 1.869 58.297 56.400 0.048 0.000 1.642 15 E CB -0.577 29.070 29.700 -0.090 0.000 1.738 15 E HN 0.752 nan 8.360 nan 0.000 0.483 16 Q N 0.394 120.284 119.800 0.149 0.000 2.237 16 Q HA 0.338 4.676 4.340 -0.003 0.000 0.252 16 Q C -1.054 175.200 176.000 0.423 0.000 0.877 16 Q CA 0.058 56.032 55.803 0.285 0.000 1.011 16 Q CB 1.195 30.009 28.738 0.127 0.000 1.118 16 Q HN 0.155 nan 8.270 nan 0.000 0.458 17 V N 1.378 121.490 119.914 0.330 0.000 2.483 17 V HA 0.435 4.553 4.120 -0.003 0.000 0.297 17 V C -2.465 173.555 176.094 -0.124 0.000 1.027 17 V CA -2.507 59.843 62.300 0.082 0.000 0.855 17 V CB 1.955 33.780 31.823 0.004 0.000 0.995 17 V HN 0.087 nan 8.190 nan 0.000 0.424 18 P HA 0.250 nan 4.420 nan 0.000 0.271 18 P C 0.963 178.053 177.300 -0.349 0.000 1.220 18 P CA -0.030 62.559 63.100 -0.853 0.000 0.768 18 P CB 0.867 31.942 31.700 -1.040 0.000 0.848 19 L N 2.750 123.839 121.223 -0.223 0.000 2.083 19 L HA -0.235 4.103 4.340 -0.003 0.000 0.209 19 L C 2.360 179.164 176.870 -0.110 0.000 1.083 19 L CA 1.914 56.697 54.840 -0.096 0.000 0.752 19 L CB -0.821 41.216 42.059 -0.037 0.000 0.899 19 L HN 0.421 nan 8.230 nan 0.000 0.433 20 A N -0.085 122.648 122.820 -0.145 0.000 1.940 20 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 20 A C 1.857 179.373 177.584 -0.113 0.000 1.176 20 A CA 2.142 54.110 52.037 -0.115 0.000 0.631 20 A CB -0.542 18.389 19.000 -0.114 0.000 0.814 20 A HN 0.360 nan 8.150 nan 0.000 0.446 21 D N 0.044 120.353 120.400 -0.151 0.000 2.117 21 D HA -0.121 4.518 4.640 -0.003 0.000 0.197 21 D C 1.912 178.164 176.300 -0.080 0.000 0.987 21 D CA 1.069 54.993 54.000 -0.128 0.000 0.829 21 D CB -0.339 40.367 40.800 -0.158 0.000 0.961 21 D HN 0.471 nan 8.370 nan 0.000 0.460 22 L N 0.439 121.638 121.223 -0.040 0.000 2.046 22 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 22 L C 2.508 179.421 176.870 0.071 0.000 1.077 22 L CA 1.085 55.969 54.840 0.073 0.000 0.747 22 L CB -0.506 41.597 42.059 0.074 0.000 0.896 22 L HN -0.009 nan 8.230 nan 0.000 0.432 23 A N 0.255 123.073 122.820 -0.004 0.000 1.908 23 A HA -0.291 4.027 4.320 -0.003 0.000 0.218 23 A C 2.162 179.726 177.584 -0.033 0.000 1.181 23 A CA 2.280 54.305 52.037 -0.019 0.000 0.627 23 A CB -0.931 18.040 19.000 -0.049 0.000 0.818 23 A HN 0.570 nan 8.150 nan 0.000 0.445 24 N N -0.994 117.669 118.700 -0.061 0.000 2.084 24 N HA -0.227 4.511 4.740 -0.003 0.000 0.190 24 N C 2.079 177.516 175.510 -0.122 0.000 1.030 24 N CA 1.600 54.601 53.050 -0.082 0.000 0.849 24 N CB -0.164 38.270 38.487 -0.088 0.000 1.012 24 N HN 0.725 nan 8.380 nan 0.000 0.423 25 Q N -0.885 118.808 119.800 -0.179 0.000 2.083 25 Q HA -0.131 4.207 4.340 -0.003 0.000 0.198 25 Q C 0.603 176.303 176.000 -0.500 0.000 0.969 25 Q CA 1.407 56.981 55.803 -0.382 0.000 0.838 25 Q CB 0.116 28.532 28.738 -0.536 0.000 0.900 25 Q HN 0.510 nan 8.270 nan 0.000 0.436 26 Y N -0.918 119.350 120.300 -0.054 0.000 2.481 26 Y HA 0.373 4.921 4.550 -0.003 0.000 0.247 26 Y C 0.772 176.643 175.900 -0.049 0.000 1.151 26 Y CA 0.188 58.258 58.100 -0.049 0.000 1.238 26 Y CB 1.107 39.534 38.460 -0.056 0.000 1.179 26 Y HN 0.252 nan 8.280 nan 0.000 0.524 27 G N 0.940 109.770 108.800 0.049 0.000 2.828 27 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.463 27 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.463 27 G C -0.261 174.643 174.900 0.006 0.000 1.394 27 G CA -0.353 44.755 45.100 0.013 0.000 0.862 27 G HN 0.468 nan 8.290 nan 0.000 0.540 28 T N -1.242 113.300 114.554 -0.021 0.000 2.906 28 T HA 0.798 5.147 4.350 -0.003 0.000 0.295 28 T C -2.767 171.908 174.700 -0.041 0.000 1.075 28 T CA -1.187 60.886 62.100 -0.045 0.000 1.005 28 T CB 2.471 71.299 68.868 -0.067 0.000 1.136 28 T HN 0.611 nan 8.240 nan 0.000 0.498 29 P HA 0.559 nan 4.420 nan 0.000 0.272 29 P C -1.262 175.982 177.300 -0.093 0.000 1.240 29 P CA -0.689 62.353 63.100 -0.097 0.000 0.791 29 P CB 0.364 31.995 31.700 -0.115 0.000 0.978 30 L N 1.588 122.713 121.223 -0.164 0.000 2.493 30 L HA 0.434 4.773 4.340 -0.003 0.000 0.265 30 L C -1.713 175.002 176.870 -0.259 0.000 0.954 30 L CA -0.649 54.102 54.840 -0.149 0.000 0.844 30 L CB 1.237 43.238 42.059 -0.097 0.000 1.302 30 L HN 0.199 nan 8.230 nan 0.000 0.405 31 Y N 3.891 124.062 120.300 -0.214 0.000 2.316 31 Y HA 0.622 5.170 4.550 -0.003 0.000 0.331 31 Y C -0.091 175.475 175.900 -0.557 0.000 1.083 31 Y CA -0.163 57.726 58.100 -0.352 0.000 1.206 31 Y CB 1.659 39.888 38.460 -0.385 0.000 1.195 31 Y HN 0.329 nan 8.280 nan 0.000 0.497 32 V N 4.947 124.660 119.914 -0.334 0.000 2.483 32 V HA 0.342 4.460 4.120 -0.003 0.000 0.297 32 V C -1.139 174.905 176.094 -0.082 0.000 1.027 32 V CA -1.238 60.910 62.300 -0.254 0.000 0.855 32 V CB 0.878 32.687 31.823 -0.024 0.000 0.995 32 V HN 0.464 nan 8.190 nan 0.000 0.424 33 Y N 1.598 121.996 120.300 0.164 0.000 2.420 33 Y HA 0.640 5.188 4.550 -0.003 0.000 0.334 33 Y C 0.626 176.592 175.900 0.111 0.000 1.094 33 Y CA -1.277 56.931 58.100 0.180 0.000 1.126 33 Y CB 2.024 40.518 38.460 0.056 0.000 1.217 33 Y HN 0.557 nan 8.280 nan 0.000 0.462 34 S N 2.958 118.797 115.700 0.231 0.000 2.438 34 S HA 0.292 4.760 4.470 -0.003 0.000 0.316 34 S C 1.161 175.723 174.600 -0.063 0.000 1.084 34 S CA -0.740 57.415 58.200 -0.074 0.000 1.107 34 S CB 0.549 63.533 63.200 -0.358 0.000 0.981 34 S HN 0.856 nan 8.310 nan 0.000 0.466 35 R N 3.982 124.430 120.500 -0.087 0.000 2.081 35 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 35 R C 2.109 178.331 176.300 -0.131 0.000 1.131 35 R CA 1.773 57.828 56.100 -0.076 0.000 0.960 35 R CB -0.717 29.560 30.300 -0.039 0.000 0.856 35 R HN 0.786 nan 8.270 nan 0.000 0.436 36 A N 0.001 122.655 122.820 -0.277 0.000 1.933 36 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 36 A C 2.132 179.608 177.584 -0.180 0.000 1.175 36 A CA 2.027 53.821 52.037 -0.406 0.000 0.628 36 A CB -0.770 17.579 19.000 -1.086 0.000 0.814 36 A HN 0.479 nan 8.150 nan 0.000 0.444 37 T N 0.421 114.921 114.554 -0.089 0.000 2.777 37 T HA -0.056 4.292 4.350 -0.003 0.000 0.266 37 T C 1.832 176.595 174.700 0.106 0.000 1.040 37 T CA 1.349 63.549 62.100 0.167 0.000 1.141 37 T CB -0.379 68.565 68.868 0.127 0.000 0.868 37 T HN 0.362 nan 8.240 nan 0.000 0.444 38 L N 0.743 121.965 121.223 -0.002 0.000 1.989 38 L HA -0.159 4.180 4.340 -0.003 0.000 0.211 38 L C 2.806 179.722 176.870 0.077 0.000 1.071 38 L CA 1.623 56.450 54.840 -0.021 0.000 0.749 38 L CB -0.576 41.421 42.059 -0.102 0.000 0.890 38 L HN 0.337 nan 8.230 nan 0.000 0.431 39 E N -0.399 119.836 120.200 0.059 0.000 2.051 39 E HA -0.272 4.076 4.350 -0.003 0.000 0.192 39 E C 2.269 179.045 176.600 0.293 0.000 0.991 39 E CA 1.138 57.605 56.400 0.110 0.000 0.799 39 E CB -0.160 29.600 29.700 0.100 0.000 0.748 39 E HN 0.319 nan 8.360 nan 0.000 0.449 40 R N 0.480 121.170 120.500 0.317 0.000 2.083 40 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 40 R C 2.196 178.691 176.300 0.324 0.000 1.137 40 R CA 1.620 57.933 56.100 0.355 0.000 0.951 40 R CB -0.208 30.319 30.300 0.378 0.000 0.851 40 R HN 0.383 nan 8.270 nan 0.000 0.434 41 H N -1.771 117.415 119.070 0.193 0.000 2.353 41 H HA -0.201 4.354 4.556 -0.003 0.000 0.300 41 H C 1.787 177.221 175.328 0.176 0.000 1.090 41 H CA 1.591 57.740 56.048 0.170 0.000 1.327 41 H CB -0.289 29.563 29.762 0.149 0.000 1.383 41 H HN 0.426 nan 8.280 nan 0.000 0.508 42 W N 1.852 123.211 121.300 0.098 0.000 2.355 42 W HA -0.185 4.473 4.660 -0.003 0.000 0.309 42 W C 2.551 179.068 176.519 -0.004 0.000 1.206 42 W CA 1.481 58.805 57.345 -0.035 0.000 1.284 42 W CB -0.321 29.013 29.460 -0.209 0.000 1.145 42 W HN 0.219 nan 8.180 nan 0.000 0.502 43 H N -0.241 119.052 119.070 0.371 0.000 2.352 43 H HA -0.123 4.431 4.556 -0.003 0.000 0.299 43 H C 2.233 177.556 175.328 -0.007 0.000 1.097 43 H CA 1.915 58.081 56.048 0.196 0.000 1.311 43 H CB -1.142 28.762 29.762 0.235 0.000 1.377 43 H HN 0.294 nan 8.280 nan 0.000 0.504 44 A N 0.554 123.447 122.820 0.121 0.000 1.940 44 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 44 A C 2.367 179.879 177.584 -0.119 0.000 1.176 44 A CA 1.309 53.339 52.037 -0.012 0.000 0.631 44 A CB -1.008 17.966 19.000 -0.043 0.000 0.814 44 A HN 0.335 nan 8.150 nan 0.000 0.446 45 F N 0.292 120.080 119.950 -0.270 0.000 2.128 45 F HA -0.112 4.414 4.527 -0.003 0.000 0.295 45 F C 2.052 177.530 175.800 -0.538 0.000 1.100 45 F CA 1.858 59.613 58.000 -0.408 0.000 1.260 45 F CB -0.093 38.655 39.000 -0.421 0.000 1.009 45 F HN 0.341 nan 8.300 nan 0.000 0.476 46 D N -0.015 120.152 120.400 -0.389 0.000 2.144 46 D HA -0.184 4.454 4.640 -0.003 0.000 0.199 46 D C 1.935 178.093 176.300 -0.236 0.000 0.984 46 D CA 1.494 55.241 54.000 -0.421 0.000 0.834 46 D CB -0.031 40.315 40.800 -0.757 0.000 0.955 46 D HN 0.210 nan 8.370 nan 0.000 0.465 47 K N -0.479 119.823 120.400 -0.164 0.000 2.305 47 K HA -0.000 4.318 4.320 -0.003 0.000 0.199 47 K C 2.159 178.648 176.600 -0.184 0.000 1.047 47 K CA 0.798 57.023 56.287 -0.103 0.000 0.976 47 K CB 0.114 32.597 32.500 -0.029 0.000 0.765 47 K HN 0.139 nan 8.250 nan 0.000 0.474 48 S N 0.507 116.032 115.700 -0.291 0.000 2.419 48 S HA -0.096 4.372 4.470 -0.003 0.000 0.233 48 S C 1.961 176.357 174.600 -0.339 0.000 1.016 48 S CA 0.958 58.961 58.200 -0.328 0.000 0.974 48 S CB -0.434 62.483 63.200 -0.471 0.000 0.786 48 S HN 0.004 nan 8.310 nan 0.000 0.492 49 V N 1.603 121.252 119.914 -0.441 0.000 2.871 49 V HA 0.255 4.373 4.120 -0.003 0.000 0.256 49 V C 1.913 177.915 176.094 -0.153 0.000 1.082 49 V CA 0.635 62.711 62.300 -0.372 0.000 1.105 49 V CB -1.889 29.559 31.823 -0.625 0.000 0.713 49 V HN 0.921 nan 8.190 nan 0.000 0.473 50 G N 1.145 109.872 108.800 -0.122 0.000 2.498 50 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.245 50 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.245 50 G C -0.176 174.792 174.900 0.114 0.000 1.204 50 G CA 0.147 45.252 45.100 0.008 0.000 0.933 50 G HN 0.376 nan 8.290 nan 0.000 0.574 51 D N 0.446 120.927 120.400 0.135 0.000 2.434 51 D HA 0.275 4.913 4.640 -0.003 0.000 0.232 51 D C 0.113 176.526 176.300 0.189 0.000 1.166 51 D CA 0.274 54.362 54.000 0.147 0.000 0.830 51 D CB -0.112 40.740 40.800 0.087 0.000 0.960 51 D HN 0.380 nan 8.370 nan 0.000 0.497 52 Y N 2.119 122.508 120.300 0.147 0.000 2.320 52 Y HA 0.267 4.815 4.550 -0.003 0.000 0.334 52 Y C -2.074 173.998 175.900 0.287 0.000 1.055 52 Y CA -2.587 55.615 58.100 0.169 0.000 1.143 52 Y CB 1.177 39.720 38.460 0.139 0.000 1.193 52 Y HN -0.123 nan 8.280 nan 0.000 0.477 53 P HA 0.014 nan 4.420 nan 0.000 0.262 53 P C -1.237 176.312 177.300 0.414 0.000 1.199 53 P CA 0.964 64.170 63.100 0.177 0.000 0.763 53 P CB 0.251 31.957 31.700 0.010 0.000 0.790 54 H N 1.871 121.083 119.070 0.237 0.000 2.981 54 H HA 0.668 5.222 4.556 -0.003 0.000 0.327 54 H C -2.063 173.379 175.328 0.189 0.000 1.342 54 H CA -1.183 55.021 56.048 0.260 0.000 1.123 54 H CB 1.300 31.283 29.762 0.369 0.000 1.851 54 H HN 0.275 nan 8.280 nan 0.000 0.531 55 L N 1.677 123.049 121.223 0.247 0.000 2.464 55 L HA 0.402 4.741 4.340 -0.003 0.000 0.266 55 L C -1.496 175.541 176.870 0.279 0.000 0.965 55 L CA -0.765 54.171 54.840 0.159 0.000 0.833 55 L CB 1.675 43.771 42.059 0.061 0.000 1.296 55 L HN 0.548 nan 8.230 nan 0.000 0.405 56 I N 4.373 125.086 120.570 0.238 0.000 2.301 56 I HA 0.200 4.369 4.170 -0.003 0.000 0.292 56 I C -0.255 175.916 176.117 0.089 0.000 1.046 56 I CA -0.189 61.197 61.300 0.143 0.000 1.282 56 I CB 0.556 38.507 38.000 -0.081 0.000 1.409 56 I HN 0.582 nan 8.210 nan 0.000 0.484 57 C N 7.685 127.014 119.300 0.050 0.000 2.136 57 C HA 0.171 4.630 4.460 -0.003 0.000 0.381 57 C C 0.440 175.436 174.990 0.011 0.000 1.039 57 C CA -0.797 58.224 59.018 0.005 0.000 1.491 57 C CB -1.556 26.198 27.740 0.024 0.000 1.663 57 C HN 0.599 nan 8.230 nan 0.000 0.470 58 Y N 2.499 122.716 120.300 -0.139 0.000 2.805 58 Y HA 0.232 4.780 4.550 -0.002 0.000 0.331 58 Y C 0.718 176.639 175.900 0.036 0.000 1.241 58 Y CA 0.017 58.074 58.100 -0.073 0.000 1.546 58 Y CB 0.500 38.908 38.460 -0.085 0.000 1.248 58 Y HN 0.732 nan 8.280 nan 0.000 0.559 59 A N 7.110 129.540 122.820 -0.650 0.000 2.544 59 A HA 0.297 4.615 4.320 -0.003 0.000 0.301 59 A C 0.971 178.046 177.584 -0.848 0.000 1.368 59 A CA -0.126 51.597 52.037 -0.522 0.000 1.045 59 A CB -0.615 18.215 19.000 -0.283 0.000 1.129 59 A HN 0.910 nan 8.150 nan 0.000 0.540 60 V N 3.792 123.442 119.914 -0.440 0.000 2.380 60 V HA -0.353 3.765 4.120 -0.003 0.000 0.251 60 V C 2.683 178.645 176.094 -0.219 0.000 1.063 60 V CA 2.570 64.732 62.300 -0.230 0.000 1.055 60 V CB -0.756 31.047 31.823 -0.034 0.000 0.657 60 V HN 1.063 nan 8.190 nan 0.000 0.455 61 K N 1.359 121.645 120.400 -0.189 0.000 2.211 61 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 61 K C 2.079 178.506 176.600 -0.289 0.000 1.047 61 K CA 1.653 57.864 56.287 -0.126 0.000 0.935 61 K CB -0.552 31.950 32.500 0.003 0.000 0.728 61 K HN 0.378 nan 8.250 nan 0.000 0.452 62 A N 1.666 124.183 122.820 -0.504 0.000 1.940 62 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 62 A C 0.907 178.183 177.584 -0.514 0.000 1.176 62 A CA 1.451 52.946 52.037 -0.904 0.000 0.631 62 A CB -0.298 18.328 19.000 -0.623 0.000 0.814 62 A HN 0.553 nan 8.150 nan 0.000 0.446 63 N N -1.853 116.715 118.700 -0.220 0.000 3.127 63 N HA 0.111 4.850 4.740 -0.003 0.000 0.239 63 N C -0.694 174.819 175.510 0.005 0.000 1.200 63 N CA 0.270 53.250 53.050 -0.116 0.000 0.924 63 N CB 0.763 39.142 38.487 -0.179 0.000 1.583 63 N HN -0.058 nan 8.380 nan 0.000 0.645 64 S N 0.929 116.616 115.700 -0.021 0.000 2.540 64 S HA 0.077 4.545 4.470 -0.003 0.000 0.218 64 S C 0.724 175.307 174.600 -0.028 0.000 0.977 64 S CA -0.535 57.663 58.200 -0.004 0.000 0.918 64 S CB -0.210 62.978 63.200 -0.020 0.000 0.806 64 S HN 0.647 nan 8.310 nan 0.000 0.496 65 N N 2.364 121.036 118.700 -0.047 0.000 2.292 65 N HA -0.029 4.710 4.740 -0.003 0.000 0.258 65 N C 0.966 176.432 175.510 -0.074 0.000 1.261 65 N CA 0.198 53.212 53.050 -0.060 0.000 0.845 65 N CB 0.411 38.857 38.487 -0.068 0.000 1.064 65 N HN 0.249 nan 8.380 nan 0.000 0.471 66 L N 3.472 124.651 121.223 -0.074 0.000 2.079 66 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 66 L C 2.410 179.225 176.870 -0.091 0.000 1.081 66 L CA 1.562 56.348 54.840 -0.091 0.000 0.752 66 L CB -0.725 41.282 42.059 -0.087 0.000 0.896 66 L HN 0.709 nan 8.230 nan 0.000 0.433 67 G N -0.414 108.343 108.800 -0.071 0.000 2.408 67 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.217 67 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.217 67 G C 1.607 176.464 174.900 -0.073 0.000 1.150 67 G CA 0.742 45.807 45.100 -0.057 0.000 0.776 67 G HN 0.182 nan 8.290 nan 0.000 0.542 68 V N 0.998 120.852 119.914 -0.100 0.000 2.307 68 V HA -0.102 4.016 4.120 -0.003 0.000 0.245 68 V C 2.908 178.904 176.094 -0.163 0.000 1.045 68 V CA 1.374 63.572 62.300 -0.169 0.000 1.024 68 V CB -0.449 31.219 31.823 -0.259 0.000 0.651 68 V HN 0.330 nan 8.190 nan 0.000 0.449 69 L N 0.293 121.451 121.223 -0.109 0.000 2.046 69 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 69 L C 2.505 179.342 176.870 -0.055 0.000 1.077 69 L CA 2.051 56.856 54.840 -0.059 0.000 0.747 69 L CB -0.848 41.118 42.059 -0.155 0.000 0.896 69 L HN 0.497 nan 8.230 nan 0.000 0.432 70 N N -0.336 118.305 118.700 -0.099 0.000 2.166 70 N HA -0.176 4.562 4.740 -0.003 0.000 0.186 70 N C 1.627 177.073 175.510 -0.107 0.000 1.019 70 N CA 1.859 54.850 53.050 -0.097 0.000 0.856 70 N CB 0.134 38.557 38.487 -0.107 0.000 0.993 70 N HN 0.264 nan 8.380 nan 0.000 0.426 71 T N 1.842 116.322 114.554 -0.124 0.000 2.665 71 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 71 T C 1.990 176.546 174.700 -0.241 0.000 1.035 71 T CA 1.077 63.085 62.100 -0.154 0.000 1.151 71 T CB -0.168 68.614 68.868 -0.143 0.000 0.862 71 T HN 0.217 nan 8.240 nan 0.000 0.438 72 L N 0.501 121.560 121.223 -0.273 0.000 2.131 72 L HA 0.064 4.403 4.340 -0.003 0.000 0.206 72 L C 3.076 179.715 176.870 -0.384 0.000 1.087 72 L CA 0.899 55.458 54.840 -0.468 0.000 0.767 72 L CB -0.700 41.080 42.059 -0.465 0.000 0.917 72 L HN 0.227 nan 8.230 nan 0.000 0.441 73 A N 0.490 123.284 122.820 -0.043 0.000 1.933 73 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 73 A C 2.361 179.874 177.584 -0.118 0.000 1.175 73 A CA 1.485 53.545 52.037 0.039 0.000 0.628 73 A CB -0.468 18.591 19.000 0.100 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.444 74 R N -0.558 119.848 120.500 -0.157 0.000 2.189 74 R HA 0.046 4.384 4.340 -0.003 0.000 0.223 74 R C 1.512 177.689 176.300 -0.206 0.000 1.092 74 R CA 1.039 57.049 56.100 -0.149 0.000 0.989 74 R CB -0.344 29.882 30.300 -0.125 0.000 0.876 74 R HN 0.517 nan 8.270 nan 0.000 0.457 75 L N -0.805 120.186 121.223 -0.388 0.000 2.554 75 L HA 0.169 4.507 4.340 -0.003 0.000 0.226 75 L C 1.116 177.689 176.870 -0.495 0.000 1.137 75 L CA 0.499 55.012 54.840 -0.546 0.000 0.863 75 L CB 0.064 41.446 42.059 -1.128 0.000 0.985 75 L HN 0.448 nan 8.230 nan 0.000 0.451 76 G N 0.025 108.616 108.800 -0.348 0.000 2.131 76 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.223 76 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.223 76 G C 0.353 175.167 174.900 -0.144 0.000 0.990 76 G CA 0.358 45.362 45.100 -0.160 0.000 0.671 76 G HN 0.301 nan 8.290 nan 0.000 0.521 77 S N -0.167 115.297 115.700 -0.394 0.000 2.573 77 S HA 0.569 5.037 4.470 -0.003 0.000 0.277 77 S C 1.313 175.686 174.600 -0.377 0.000 1.346 77 S CA 0.914 58.947 58.200 -0.277 0.000 1.034 77 S CB 0.522 63.326 63.200 -0.660 0.000 0.879 77 S HN 1.536 nan 8.310 nan 0.000 0.528 78 G N 1.438 110.075 108.800 -0.273 0.000 2.537 78 G HA2 0.661 4.619 3.960 -0.003 0.000 0.297 78 G HA3 0.661 4.619 3.960 -0.003 0.000 0.297 78 G C -1.411 173.080 174.900 -0.683 0.000 1.310 78 G CA -0.578 44.362 45.100 -0.267 0.000 1.027 78 G HN 0.577 nan 8.290 nan 0.000 0.505 79 F N -1.426 118.568 119.950 0.074 0.000 2.608 79 F HA 0.346 4.871 4.527 -0.003 0.000 0.309 79 F C -0.868 174.936 175.800 0.007 0.000 1.103 79 F CA -0.900 57.137 58.000 0.062 0.000 0.954 79 F CB 2.729 41.749 39.000 0.034 0.000 1.267 79 F HN 0.416 nan 8.300 nan 0.000 0.444 80 D N 3.210 123.700 120.400 0.151 0.000 2.303 80 D HA 0.602 5.240 4.640 -0.003 0.000 0.236 80 D C -0.873 175.457 176.300 0.049 0.000 1.068 80 D CA -0.245 53.801 54.000 0.076 0.000 0.830 80 D CB 0.938 41.763 40.800 0.041 0.000 1.109 80 D HN 0.499 nan 8.370 nan 0.000 0.496 81 I N 0.866 121.450 120.570 0.024 0.000 2.797 81 I HA 0.543 4.711 4.170 -0.003 0.000 0.307 81 I C 0.389 176.530 176.117 0.041 0.000 1.033 81 I CA -1.041 60.229 61.300 -0.050 0.000 1.071 81 I CB 2.198 40.071 38.000 -0.211 0.000 1.255 81 I HN 0.217 nan 8.210 nan 0.000 0.445 82 V N 0.251 120.192 119.914 0.045 0.000 3.346 82 V HA 0.476 4.594 4.120 -0.003 0.000 0.309 82 V C 0.235 176.476 176.094 0.245 0.000 1.457 82 V CA 0.661 63.093 62.300 0.220 0.000 1.069 82 V CB -0.976 30.945 31.823 0.163 0.000 0.944 82 V HN 1.014 nan 8.190 nan 0.000 0.449 83 S N -1.880 113.811 115.700 -0.016 0.000 2.588 83 S HA 0.509 4.977 4.470 -0.003 0.000 0.269 83 S C 0.105 174.575 174.600 -0.218 0.000 1.157 83 S CA 0.233 58.427 58.200 -0.010 0.000 0.824 83 S CB 1.597 64.813 63.200 0.027 0.000 1.126 83 S HN 0.593 nan 8.310 nan 0.000 0.464 84 V N 2.001 121.857 119.914 -0.097 0.000 2.407 84 V HA 0.075 4.193 4.120 -0.003 0.000 0.248 84 V C 2.231 178.255 176.094 -0.117 0.000 1.055 84 V CA 2.927 65.152 62.300 -0.125 0.000 1.049 84 V CB -1.247 30.567 31.823 -0.016 0.000 0.662 84 V HN 1.118 nan 8.190 nan 0.000 0.455 85 G N -0.770 107.985 108.800 -0.075 0.000 2.446 85 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 85 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 85 G C 1.413 176.252 174.900 -0.101 0.000 1.168 85 G CA 1.011 46.069 45.100 -0.068 0.000 0.771 85 G HN 0.612 nan 8.290 nan 0.000 0.551 86 E N -0.318 119.809 120.200 -0.121 0.000 2.110 86 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 86 E C 2.407 178.888 176.600 -0.197 0.000 0.988 86 E CA 0.684 56.998 56.400 -0.144 0.000 0.804 86 E CB -0.174 29.450 29.700 -0.126 0.000 0.745 86 E HN 0.338 nan 8.360 nan 0.000 0.458 87 L N 1.765 122.842 121.223 -0.244 0.000 2.017 87 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 87 L C 1.996 178.751 176.870 -0.192 0.000 1.073 87 L CA 1.846 56.536 54.840 -0.250 0.000 0.745 87 L CB -0.328 41.552 42.059 -0.299 0.000 0.894 87 L HN -0.030 nan 8.230 nan 0.000 0.432 88 E N -0.128 119.981 120.200 -0.152 0.000 2.110 88 E HA -0.216 4.133 4.350 -0.003 0.000 0.193 88 E C 2.332 178.853 176.600 -0.133 0.000 0.988 88 E CA 1.081 57.410 56.400 -0.119 0.000 0.804 88 E CB -0.278 29.370 29.700 -0.086 0.000 0.745 88 E HN 0.561 nan 8.360 nan 0.000 0.458 89 R N 0.426 120.839 120.500 -0.144 0.000 2.073 89 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 89 R C 2.542 178.705 176.300 -0.228 0.000 1.134 89 R CA 1.207 57.213 56.100 -0.156 0.000 0.952 89 R CB -0.482 29.735 30.300 -0.139 0.000 0.850 89 R HN 0.019 nan 8.270 nan 0.000 0.433 90 V N 1.685 121.416 119.914 -0.306 0.000 2.287 90 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 90 V C 2.362 178.264 176.094 -0.321 0.000 1.053 90 V CA 1.768 63.784 62.300 -0.473 0.000 1.027 90 V CB -0.443 31.053 31.823 -0.545 0.000 0.646 90 V HN 0.302 nan 8.190 nan 0.000 0.447 91 L N -0.048 121.048 121.223 -0.213 0.000 2.017 91 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 91 L C 2.719 179.512 176.870 -0.129 0.000 1.073 91 L CA 1.666 56.419 54.840 -0.145 0.000 0.745 91 L CB -0.830 41.164 42.059 -0.108 0.000 0.894 91 L HN 0.376 nan 8.230 nan 0.000 0.432 92 A N -0.102 122.640 122.820 -0.129 0.000 2.019 92 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 92 A C 2.252 179.765 177.584 -0.118 0.000 1.164 92 A CA 1.608 53.581 52.037 -0.108 0.000 0.644 92 A CB -0.525 18.416 19.000 -0.098 0.000 0.805 92 A HN 0.414 nan 8.150 nan 0.000 0.449 93 A N -1.802 120.925 122.820 -0.155 0.000 2.278 93 A HA 0.433 4.751 4.320 -0.003 0.000 0.212 93 A C 1.649 179.152 177.584 -0.134 0.000 1.213 93 A CA 1.053 52.998 52.037 -0.155 0.000 0.840 93 A CB -0.931 17.947 19.000 -0.203 0.000 0.866 93 A HN 1.856 nan 8.150 nan 0.000 0.489 94 G N -1.458 107.271 108.800 -0.118 0.000 2.136 94 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.242 94 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.242 94 G C 0.649 175.513 174.900 -0.060 0.000 0.989 94 G CA 0.234 45.284 45.100 -0.082 0.000 0.682 94 G HN 1.357 nan 8.290 nan 0.000 0.522 95 G N -0.594 108.144 108.800 -0.103 0.000 2.503 95 G HA2 0.453 4.411 3.960 -0.003 0.000 0.257 95 G HA3 0.453 4.411 3.960 -0.003 0.000 0.257 95 G C -0.425 174.485 174.900 0.017 0.000 1.214 95 G CA 0.292 45.380 45.100 -0.020 0.000 0.839 95 G HN 0.259 nan 8.290 nan 0.000 0.559 96 D N 1.537 122.001 120.400 0.108 0.000 2.347 96 D HA 0.252 4.890 4.640 -0.003 0.000 0.235 96 D C -1.029 175.313 176.300 0.070 0.000 1.149 96 D CA -2.338 51.703 54.000 0.067 0.000 0.850 96 D CB 1.881 42.722 40.800 0.068 0.000 1.061 96 D HN 0.027 nan 8.370 nan 0.000 0.487 97 P HA -0.149 nan 4.420 nan 0.000 0.221 97 P C 1.084 178.398 177.300 0.023 0.000 1.145 97 P CA 0.774 63.880 63.100 0.009 0.000 0.795 97 P CB 0.038 31.729 31.700 -0.014 0.000 0.775 98 S N -0.675 115.046 115.700 0.035 0.000 2.547 98 S HA -0.022 4.446 4.470 -0.003 0.000 0.235 98 S C 1.416 176.043 174.600 0.045 0.000 0.980 98 S CA 0.584 58.808 58.200 0.040 0.000 0.941 98 S CB -0.725 62.500 63.200 0.042 0.000 0.763 98 S HN 0.225 nan 8.310 nan 0.000 0.532 99 K N 0.839 121.276 120.400 0.061 0.000 2.455 99 K HA 0.355 4.673 4.320 -0.003 0.000 0.206 99 K C -0.954 175.700 176.600 0.089 0.000 1.027 99 K CA -0.134 56.191 56.287 0.064 0.000 1.113 99 K CB 1.238 33.780 32.500 0.070 0.000 0.850 99 K HN 0.192 nan 8.250 nan 0.000 0.503 100 V N 2.330 122.288 119.914 0.073 0.000 2.435 100 V HA 0.272 4.390 4.120 -0.003 0.000 0.290 100 V C -0.061 176.034 176.094 0.001 0.000 1.030 100 V CA -0.991 61.348 62.300 0.066 0.000 0.881 100 V CB 1.587 33.421 31.823 0.018 0.000 0.983 100 V HN 0.017 nan 8.190 nan 0.000 0.445 101 V N 2.384 122.311 119.914 0.022 0.000 2.581 101 V HA 0.631 4.749 4.120 -0.003 0.000 0.303 101 V C -0.806 175.333 176.094 0.076 0.000 1.041 101 V CA -0.733 61.581 62.300 0.024 0.000 0.907 101 V CB 1.803 33.653 31.823 0.045 0.000 0.994 101 V HN 0.724 nan 8.190 nan 0.000 0.442 102 F N 3.031 122.900 119.950 -0.135 0.000 2.375 102 F HA 0.674 5.200 4.527 -0.002 0.000 0.361 102 F C 0.363 176.171 175.800 0.013 0.000 1.117 102 F CA -0.355 57.583 58.000 -0.103 0.000 1.037 102 F CB 1.465 40.299 39.000 -0.278 0.000 1.192 102 F HN 0.737 nan 8.300 nan 0.000 0.452 103 S N 2.862 118.814 115.700 0.421 0.000 2.747 103 S HA 0.955 5.423 4.470 -0.003 0.000 0.300 103 S C -0.239 174.490 174.600 0.215 0.000 1.121 103 S CA -0.252 58.084 58.200 0.226 0.000 0.995 103 S CB 1.781 65.087 63.200 0.176 0.000 1.113 103 S HN 1.101 nan 8.310 nan 0.000 0.547 104 G N -0.555 108.323 108.800 0.130 0.000 2.535 104 G HA2 0.029 3.988 3.960 -0.003 0.000 0.662 104 G HA3 0.029 3.988 3.960 -0.003 0.000 0.662 104 G C 0.053 174.990 174.900 0.062 0.000 1.417 104 G CA -0.335 44.844 45.100 0.131 0.000 0.866 104 G HN 1.262 nan 8.290 nan 0.000 0.647 105 V N -0.519 119.442 119.914 0.079 0.000 3.406 105 V HA 0.537 4.655 4.120 -0.003 0.000 0.263 105 V C 1.530 177.613 176.094 -0.019 0.000 1.172 105 V CA 2.023 64.332 62.300 0.015 0.000 1.140 105 V CB 0.468 32.275 31.823 -0.027 0.000 0.784 105 V HN 2.014 nan 8.190 nan 0.000 0.467 106 G N 0.405 109.204 108.800 -0.001 0.000 4.331 106 G HA2 0.268 4.227 3.960 -0.003 0.000 0.299 106 G HA3 0.268 4.227 3.960 -0.003 0.000 0.299 106 G C 0.158 175.057 174.900 -0.002 0.000 1.158 106 G CA -0.669 44.426 45.100 -0.008 0.000 0.916 106 G HN 0.460 nan 8.290 nan 0.000 0.553 107 K N 1.747 122.120 120.400 -0.045 0.000 2.484 107 K HA 0.185 4.503 4.320 -0.003 0.000 0.280 107 K C 0.885 177.477 176.600 -0.013 0.000 1.013 107 K CA 0.286 56.538 56.287 -0.058 0.000 1.029 107 K CB 0.511 32.840 32.500 -0.285 0.000 0.902 107 K HN 0.363 nan 8.250 nan 0.000 0.481 108 T N -0.742 113.843 114.554 0.051 0.000 2.874 108 T HA 0.109 4.458 4.350 -0.003 0.000 0.281 108 T C 1.085 175.810 174.700 0.041 0.000 0.994 108 T CA -0.798 61.326 62.100 0.040 0.000 1.015 108 T CB 1.227 70.129 68.868 0.056 0.000 1.028 108 T HN 0.553 nan 8.240 nan 0.000 0.523 109 E N 0.629 120.841 120.200 0.020 0.000 2.110 109 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 109 E C 2.404 179.033 176.600 0.049 0.000 0.988 109 E CA 1.156 57.565 56.400 0.016 0.000 0.804 109 E CB -0.373 29.327 29.700 0.000 0.000 0.745 109 E HN 0.809 nan 8.360 nan 0.000 0.458 110 A N 1.531 124.385 122.820 0.057 0.000 1.902 110 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 110 A C 1.921 179.571 177.584 0.109 0.000 1.181 110 A CA 1.391 53.468 52.037 0.067 0.000 0.623 110 A CB -0.336 18.695 19.000 0.052 0.000 0.818 110 A HN 0.170 nan 8.150 nan 0.000 0.443 111 E N -0.595 119.698 120.200 0.155 0.000 2.072 111 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 111 E C 2.093 178.921 176.600 0.380 0.000 0.985 111 E CA 1.353 57.912 56.400 0.264 0.000 0.801 111 E CB -0.292 29.642 29.700 0.390 0.000 0.750 111 E HN 0.657 nan 8.360 nan 0.000 0.452 112 M N 0.766 120.552 119.600 0.311 0.000 2.108 112 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 112 M C 2.165 178.623 176.300 0.264 0.000 1.066 112 M CA 1.519 57.013 55.300 0.325 0.000 1.107 112 M CB -0.199 32.430 32.600 0.048 0.000 1.356 112 M HN -0.040 nan 8.290 nan 0.000 0.406 113 K N -0.352 120.139 120.400 0.152 0.000 2.057 113 K HA -0.178 4.141 4.320 -0.003 0.000 0.207 113 K C 2.111 178.787 176.600 0.127 0.000 1.049 113 K CA 1.184 57.538 56.287 0.112 0.000 0.931 113 K CB -0.223 32.317 32.500 0.066 0.000 0.714 113 K HN 0.056 nan 8.250 nan 0.000 0.440 114 R N 1.394 121.970 120.500 0.126 0.000 2.081 114 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 114 R C 1.950 178.311 176.300 0.101 0.000 1.131 114 R CA 1.843 57.996 56.100 0.089 0.000 0.960 114 R CB -0.763 29.571 30.300 0.057 0.000 0.856 114 R HN 0.201 nan 8.270 nan 0.000 0.436 115 A N 0.274 123.202 122.820 0.180 0.000 1.930 115 A HA -0.055 4.264 4.320 -0.003 0.000 0.217 115 A C 2.292 180.002 177.584 0.211 0.000 1.175 115 A CA 1.381 53.512 52.037 0.156 0.000 0.627 115 A CB -0.547 18.600 19.000 0.244 0.000 0.815 115 A HN 0.354 nan 8.150 nan 0.000 0.443 116 L N -0.936 120.479 121.223 0.320 0.000 2.056 116 L HA -0.248 4.090 4.340 -0.003 0.000 0.207 116 L C 2.879 179.830 176.870 0.135 0.000 1.078 116 L CA 1.524 56.514 54.840 0.251 0.000 0.749 116 L CB -0.584 41.590 42.059 0.190 0.000 0.901 116 L HN 0.474 nan 8.230 nan 0.000 0.433 117 Q N -0.103 119.758 119.800 0.102 0.000 2.096 117 Q HA -0.202 4.137 4.340 -0.003 0.000 0.204 117 Q C 2.152 178.182 176.000 0.049 0.000 0.982 117 Q CA 1.375 57.216 55.803 0.062 0.000 0.850 117 Q CB -0.142 28.624 28.738 0.047 0.000 0.901 117 Q HN 0.508 nan 8.270 nan 0.000 0.422 118 L N 0.278 121.528 121.223 0.044 0.000 2.554 118 L HA 0.016 4.354 4.340 -0.003 0.000 0.226 118 L C -0.078 176.809 176.870 0.028 0.000 1.137 118 L CA 0.142 54.995 54.840 0.021 0.000 0.863 118 L CB 0.005 42.060 42.059 -0.006 0.000 0.985 118 L HN 0.140 nan 8.230 nan 0.000 0.451 119 K N 1.241 121.674 120.400 0.055 0.000 3.393 119 K HA -0.191 4.128 4.320 -0.003 0.000 0.272 119 K C 0.164 176.789 176.600 0.041 0.000 1.004 119 K CA 0.358 56.683 56.287 0.064 0.000 0.764 119 K CB -1.913 30.622 32.500 0.058 0.000 1.373 119 K HN 0.480 nan 8.250 nan 0.000 0.458 120 I N -2.465 118.109 120.570 0.007 0.000 3.112 120 I HA -0.030 4.138 4.170 -0.003 0.000 0.284 120 I C 1.767 177.872 176.117 -0.020 0.000 1.227 120 I CA -0.234 61.036 61.300 -0.051 0.000 1.369 120 I CB 0.719 38.614 38.000 -0.175 0.000 1.376 120 I HN 0.208 nan 8.210 nan 0.000 0.608 121 K N 2.154 122.547 120.400 -0.012 0.000 2.057 121 K HA -0.050 4.268 4.320 -0.003 0.000 0.207 121 K C 0.002 176.636 176.600 0.058 0.000 1.049 121 K CA 1.471 57.779 56.287 0.035 0.000 0.931 121 K CB 0.029 32.538 32.500 0.016 0.000 0.714 121 K HN 0.792 nan 8.250 nan 0.000 0.440 122 C N -0.947 118.352 119.300 -0.001 0.000 3.283 122 C HA 0.417 4.876 4.460 -0.003 0.000 0.359 122 C C -1.772 173.215 174.990 -0.004 0.000 1.160 122 C CA -1.250 57.819 59.018 0.084 0.000 1.232 122 C CB 0.405 28.275 27.740 0.218 0.000 1.571 122 C HN 0.272 nan 8.230 nan 0.000 0.522 123 F N 4.309 124.312 119.950 0.088 0.000 2.410 123 F HA 0.407 4.932 4.527 -0.003 0.000 0.349 123 F C 0.694 176.521 175.800 0.045 0.000 1.117 123 F CA -0.206 57.828 58.000 0.055 0.000 1.104 123 F CB 0.993 39.974 39.000 -0.032 0.000 1.122 123 F HN 0.478 nan 8.300 nan 0.000 0.483 124 N N 3.467 122.282 118.700 0.193 0.000 2.521 124 N HA 0.207 4.945 4.740 -0.003 0.000 0.236 124 N C -0.671 174.888 175.510 0.080 0.000 1.067 124 N CA -0.127 53.009 53.050 0.144 0.000 0.939 124 N CB 1.228 39.806 38.487 0.153 0.000 1.201 124 N HN 0.205 nan 8.380 nan 0.000 0.511 125 V N 1.943 121.885 119.914 0.046 0.000 2.583 125 V HA 0.123 4.241 4.120 -0.003 0.000 0.287 125 V C 1.320 177.398 176.094 -0.028 0.000 1.051 125 V CA -0.121 62.169 62.300 -0.017 0.000 1.010 125 V CB 1.607 33.396 31.823 -0.058 0.000 0.988 125 V HN 0.515 nan 8.190 nan 0.000 0.478 126 E N 1.910 122.092 120.200 -0.030 0.000 2.511 126 E HA 0.169 4.517 4.350 -0.003 0.000 0.209 126 E C 0.350 176.925 176.600 -0.041 0.000 0.986 126 E CA 0.301 56.692 56.400 -0.014 0.000 0.974 126 E CB 1.168 30.881 29.700 0.023 0.000 1.030 126 E HN 0.796 nan 8.360 nan 0.000 0.490 127 S N -1.020 114.642 115.700 -0.062 0.000 2.588 127 S HA 0.299 4.767 4.470 -0.003 0.000 0.269 127 S C 0.475 175.029 174.600 -0.078 0.000 1.157 127 S CA -0.771 57.389 58.200 -0.067 0.000 0.824 127 S CB 1.701 64.864 63.200 -0.062 0.000 1.126 127 S HN -0.107 nan 8.310 nan 0.000 0.464 128 E N 0.556 120.712 120.200 -0.072 0.000 2.106 128 E HA -0.025 4.324 4.350 -0.003 0.000 0.192 128 E C -1.086 175.473 176.600 -0.069 0.000 0.984 128 E CA 1.187 57.544 56.400 -0.072 0.000 0.806 128 E CB -1.052 28.612 29.700 -0.060 0.000 0.750 128 E HN 0.517 nan 8.360 nan 0.000 0.458 129 P HA -0.174 nan 4.420 nan 0.000 0.218 129 P C 1.170 178.427 177.300 -0.071 0.000 1.149 129 P CA 1.151 64.215 63.100 -0.060 0.000 0.817 129 P CB 0.037 31.706 31.700 -0.053 0.000 0.785 130 E N -0.539 119.614 120.200 -0.079 0.000 2.072 130 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 130 E C 1.838 178.368 176.600 -0.116 0.000 0.985 130 E CA 0.716 57.058 56.400 -0.097 0.000 0.801 130 E CB -0.465 29.177 29.700 -0.096 0.000 0.750 130 E HN 0.008 nan 8.360 nan 0.000 0.452 131 L N 1.264 122.422 121.223 -0.108 0.000 2.046 131 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 131 L C 2.376 179.181 176.870 -0.109 0.000 1.077 131 L CA 1.682 56.452 54.840 -0.116 0.000 0.747 131 L CB -0.371 41.626 42.059 -0.105 0.000 0.896 131 L HN 0.152 nan 8.230 nan 0.000 0.432 132 Q N -0.758 118.988 119.800 -0.089 0.000 2.079 132 Q HA -0.234 4.105 4.340 -0.003 0.000 0.200 132 Q C 2.373 178.322 176.000 -0.085 0.000 0.974 132 Q CA 1.625 57.382 55.803 -0.077 0.000 0.840 132 Q CB -0.432 28.270 28.738 -0.061 0.000 0.898 132 Q HN 0.539 nan 8.270 nan 0.000 0.430 133 R N 0.464 120.909 120.500 -0.091 0.000 2.073 133 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 133 R C 2.296 178.521 176.300 -0.125 0.000 1.134 133 R CA 1.086 57.130 56.100 -0.093 0.000 0.952 133 R CB -0.296 29.952 30.300 -0.087 0.000 0.850 133 R HN 0.183 nan 8.270 nan 0.000 0.433 134 L N 1.618 122.736 121.223 -0.175 0.000 2.046 134 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 134 L C 1.868 178.613 176.870 -0.208 0.000 1.077 134 L CA 2.166 56.848 54.840 -0.262 0.000 0.747 134 L CB -0.903 40.928 42.059 -0.381 0.000 0.896 134 L HN 0.272 nan 8.230 nan 0.000 0.432 135 N N -0.369 118.239 118.700 -0.154 0.000 2.166 135 N HA -0.271 4.468 4.740 -0.003 0.000 0.186 135 N C 1.968 177.424 175.510 -0.089 0.000 1.019 135 N CA 1.727 54.709 53.050 -0.113 0.000 0.856 135 N CB -0.212 38.222 38.487 -0.088 0.000 0.993 135 N HN 0.445 nan 8.380 nan 0.000 0.426 136 K N -0.083 120.267 120.400 -0.083 0.000 2.025 136 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 136 K C 1.666 178.230 176.600 -0.060 0.000 1.049 136 K CA 1.357 57.606 56.287 -0.062 0.000 0.933 136 K CB -0.169 32.298 32.500 -0.055 0.000 0.714 136 K HN 0.049 nan 8.250 nan 0.000 0.438 137 V N 1.540 121.409 119.914 -0.075 0.000 2.343 137 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 137 V C 2.522 178.582 176.094 -0.057 0.000 1.051 137 V CA 1.942 64.206 62.300 -0.061 0.000 1.036 137 V CB -0.718 31.063 31.823 -0.070 0.000 0.654 137 V HN 0.522 nan 8.190 nan 0.000 0.451 138 A N 0.572 123.341 122.820 -0.085 0.000 1.933 138 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 138 A C 2.416 179.977 177.584 -0.039 0.000 1.175 138 A CA 1.923 53.921 52.037 -0.066 0.000 0.628 138 A CB -1.179 17.764 19.000 -0.096 0.000 0.814 138 A HN 0.528 nan 8.150 nan 0.000 0.444 139 G N -0.438 108.336 108.800 -0.043 0.000 2.418 139 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 139 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 139 G C 1.406 176.294 174.900 -0.020 0.000 1.158 139 G CA 0.976 46.058 45.100 -0.030 0.000 0.771 139 G HN 0.660 nan 8.290 nan 0.000 0.545 140 E N -0.413 119.774 120.200 -0.022 0.000 2.153 140 E HA -0.042 4.306 4.350 -0.003 0.000 0.194 140 E C 2.075 178.671 176.600 -0.006 0.000 0.988 140 E CA 0.424 56.816 56.400 -0.013 0.000 0.811 140 E CB -0.053 29.639 29.700 -0.014 0.000 0.746 140 E HN 0.283 nan 8.360 nan 0.000 0.466 141 L N -0.711 120.509 121.223 -0.004 0.000 2.558 141 L HA 0.170 4.508 4.340 -0.003 0.000 0.225 141 L C 1.277 178.151 176.870 0.007 0.000 1.128 141 L CA 0.892 55.735 54.840 0.006 0.000 0.868 141 L CB -0.008 42.059 42.059 0.014 0.000 1.006 141 L HN 0.205 nan 8.230 nan 0.000 0.454 142 G N 0.055 108.856 108.800 0.001 0.000 2.198 142 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.257 142 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.257 142 G C 0.235 175.140 174.900 0.009 0.000 1.042 142 G CA 0.462 45.564 45.100 0.003 0.000 0.791 142 G HN 0.421 nan 8.290 nan 0.000 0.502 143 V N -5.025 114.894 119.914 0.008 0.000 3.164 143 V HA 0.985 5.104 4.120 -0.003 0.000 0.313 143 V C -0.518 175.581 176.094 0.008 0.000 1.188 143 V CA -1.763 60.547 62.300 0.017 0.000 1.058 143 V CB 2.164 34.006 31.823 0.032 0.000 1.110 143 V HN 0.086 nan 8.190 nan 0.000 0.453 144 K N 1.525 121.937 120.400 0.020 0.000 2.358 144 K HA 0.773 5.092 4.320 -0.003 0.000 0.260 144 K C -0.334 176.272 176.600 0.010 0.000 0.956 144 K CA -0.161 56.132 56.287 0.011 0.000 0.834 144 K CB 1.495 34.015 32.500 0.033 0.000 1.102 144 K HN 1.144 nan 8.250 nan 0.000 0.431 145 A N 5.310 128.110 122.820 -0.034 0.000 2.362 145 A HA 0.425 4.743 4.320 -0.003 0.000 0.276 145 A C -2.145 175.424 177.584 -0.026 0.000 1.153 145 A CA -1.344 50.671 52.037 -0.037 0.000 0.813 145 A CB -0.071 18.770 19.000 -0.265 0.000 1.081 145 A HN 0.344 nan 8.150 nan 0.000 0.507 146 P HA 0.393 nan 4.420 nan 0.000 0.282 146 P C -0.640 176.675 177.300 0.024 0.000 1.262 146 P CA 0.210 63.157 63.100 -0.254 0.000 0.773 146 P CB 0.690 32.127 31.700 -0.437 0.000 0.879 147 I N -0.484 120.097 120.570 0.018 0.000 2.892 147 I HA 0.785 4.954 4.170 -0.003 0.000 0.306 147 I C -0.752 175.463 176.117 0.163 0.000 1.078 147 I CA -0.991 60.382 61.300 0.121 0.000 1.032 147 I CB 2.569 40.596 38.000 0.046 0.000 1.229 147 I HN 0.184 nan 8.210 nan 0.000 0.435 148 S N 4.129 119.925 115.700 0.161 0.000 2.570 148 S HA 0.736 5.204 4.470 -0.003 0.000 0.286 148 S C -1.035 173.598 174.600 0.055 0.000 1.099 148 S CA -0.755 57.542 58.200 0.162 0.000 0.913 148 S CB 1.496 64.839 63.200 0.237 0.000 1.085 148 S HN 0.632 nan 8.310 nan 0.000 0.480 149 L N 3.139 124.355 121.223 -0.011 0.000 2.307 149 L HA 0.599 4.937 4.340 -0.003 0.000 0.284 149 L C -0.008 176.867 176.870 0.009 0.000 1.023 149 L CA -0.998 53.757 54.840 -0.142 0.000 0.810 149 L CB 1.527 43.262 42.059 -0.541 0.000 1.231 149 L HN 0.611 nan 8.230 nan 0.000 0.423 150 R N 3.870 124.376 120.500 0.011 0.000 2.288 150 R HA 0.352 4.690 4.340 -0.003 0.000 0.330 150 R C -0.936 175.388 176.300 0.041 0.000 1.069 150 R CA -0.001 56.128 56.100 0.047 0.000 0.941 150 R CB -0.069 30.248 30.300 0.029 0.000 0.998 150 R HN 0.345 nan 8.270 nan 0.000 0.452 151 I N 3.959 124.577 120.570 0.081 0.000 2.377 151 I HA 0.299 4.467 4.170 -0.003 0.000 0.293 151 I C -0.226 175.963 176.117 0.121 0.000 0.987 151 I CA -1.035 60.319 61.300 0.091 0.000 1.185 151 I CB 1.473 39.535 38.000 0.104 0.000 1.341 151 I HN 0.585 nan 8.210 nan 0.000 0.455 152 N N 7.070 125.844 118.700 0.124 0.000 2.514 152 N HA 0.314 5.052 4.740 -0.003 0.000 0.277 152 N C -2.411 173.202 175.510 0.172 0.000 1.126 152 N CA -1.448 51.675 53.050 0.123 0.000 0.978 152 N CB 0.441 38.986 38.487 0.097 0.000 1.106 152 N HN 0.229 nan 8.380 nan 0.000 0.461 153 P HA -0.088 nan 4.420 nan 0.000 0.266 153 P C -0.268 177.022 177.300 -0.016 0.000 1.186 153 P CA 0.186 63.313 63.100 0.045 0.000 0.767 153 P CB 0.425 32.122 31.700 -0.005 0.000 0.820 154 D N 2.964 123.215 120.400 -0.248 0.000 2.383 154 D HA 0.179 4.817 4.640 -0.003 0.000 0.245 154 D C -0.860 175.321 176.300 -0.198 0.000 1.263 154 D CA 0.392 54.164 54.000 -0.380 0.000 0.936 154 D CB -0.252 39.916 40.800 -1.054 0.000 1.053 154 D HN -0.104 nan 8.370 nan 0.000 0.507 155 V N 3.797 123.666 119.914 -0.075 0.000 2.876 155 V HA 0.423 4.541 4.120 -0.003 0.000 0.312 155 V C -0.213 175.893 176.094 0.020 0.000 1.085 155 V CA -0.980 61.308 62.300 -0.020 0.000 0.945 155 V CB 2.363 34.184 31.823 -0.003 0.000 1.017 155 V HN 0.526 nan 8.190 nan 0.000 0.428 156 D N 2.508 122.939 120.400 0.050 0.000 2.423 156 D HA 0.609 5.247 4.640 -0.003 0.000 0.235 156 D C 0.696 177.034 176.300 0.062 0.000 1.011 156 D CA -0.190 53.838 54.000 0.047 0.000 0.963 156 D CB 2.220 43.040 40.800 0.033 0.000 1.349 156 D HN 0.516 nan 8.370 nan 0.000 0.508 157 A N 1.233 124.079 122.820 0.044 0.000 1.933 157 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 157 A C 1.908 179.509 177.584 0.029 0.000 1.175 157 A CA 1.352 53.414 52.037 0.041 0.000 0.628 157 A CB -0.611 18.407 19.000 0.030 0.000 0.814 157 A HN 0.636 nan 8.150 nan 0.000 0.444 158 K N -0.645 119.765 120.400 0.017 0.000 2.015 158 K HA -0.200 4.118 4.320 -0.003 0.000 0.216 158 K C 2.324 178.903 176.600 -0.035 0.000 1.052 158 K CA 2.299 58.584 56.287 -0.003 0.000 0.937 158 K CB -0.517 31.982 32.500 -0.002 0.000 0.719 158 K HN 0.756 nan 8.250 nan 0.000 0.446 159 T N -1.890 112.635 114.554 -0.049 0.000 2.901 159 T HA -0.044 4.305 4.350 -0.003 0.000 0.252 159 T C 0.880 175.349 174.700 -0.386 0.000 1.035 159 T CA 0.527 62.510 62.100 -0.196 0.000 1.142 159 T CB -0.056 68.725 68.868 -0.144 0.000 0.869 159 T HN 0.141 nan 8.240 nan 0.000 0.442 160 H N 2.030 121.122 119.070 0.036 0.000 2.645 160 H HA 0.307 4.861 4.556 -0.003 0.000 0.257 160 H C -2.025 173.342 175.328 0.065 0.000 1.269 160 H CA -1.846 54.237 56.048 0.059 0.000 1.409 160 H CB 1.795 31.592 29.762 0.058 0.000 1.434 160 H HN 0.311 nan 8.280 nan 0.000 0.505 161 P HA -0.173 nan 4.420 nan 0.000 0.217 161 P C 1.588 178.973 177.300 0.142 0.000 1.154 161 P CA 0.840 64.007 63.100 0.113 0.000 0.841 161 P CB 0.407 32.160 31.700 0.087 0.000 0.788 162 Y N 1.059 121.400 120.300 0.068 0.000 2.114 162 Y HA -0.148 4.400 4.550 -0.002 0.000 0.284 162 Y C 2.417 178.357 175.900 0.066 0.000 1.143 162 Y CA 1.505 59.642 58.100 0.061 0.000 1.135 162 Y CB -1.075 37.422 38.460 0.062 0.000 0.980 162 Y HN -0.268 nan 8.280 nan 0.000 0.499 163 I N -0.973 119.669 120.570 0.121 0.000 2.179 163 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 163 I C 2.772 178.874 176.117 -0.025 0.000 1.088 163 I CA 1.734 63.045 61.300 0.018 0.000 1.357 163 I CB -0.678 37.375 38.000 0.088 0.000 1.051 163 I HN 0.234 nan 8.210 nan 0.000 0.409 164 S N 0.374 116.091 115.700 0.029 0.000 2.383 164 S HA -0.208 4.261 4.470 -0.003 0.000 0.229 164 S C 2.164 176.754 174.600 -0.016 0.000 1.030 164 S CA 2.261 60.473 58.200 0.019 0.000 1.002 164 S CB -0.509 62.720 63.200 0.049 0.000 0.829 164 S HN 0.638 nan 8.310 nan 0.000 0.467 165 T N -1.222 113.304 114.554 -0.046 0.000 2.821 165 T HA 0.051 4.400 4.350 -0.003 0.000 0.267 165 T C 1.978 176.621 174.700 -0.095 0.000 1.046 165 T CA 1.347 63.408 62.100 -0.065 0.000 1.139 165 T CB -1.233 67.595 68.868 -0.068 0.000 0.871 165 T HN 0.401 nan 8.240 nan 0.000 0.454 166 G N 1.367 110.073 108.800 -0.157 0.000 2.408 166 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.217 166 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.217 166 G C 1.382 176.257 174.900 -0.041 0.000 1.150 166 G CA 0.618 45.640 45.100 -0.129 0.000 0.776 166 G HN 0.402 nan 8.290 nan 0.000 0.542 167 L N 0.264 121.472 121.223 -0.024 0.000 2.005 167 L HA 0.095 4.433 4.340 -0.003 0.000 0.207 167 L C 2.946 179.822 176.870 0.011 0.000 1.072 167 L CA 1.360 56.209 54.840 0.015 0.000 0.744 167 L CB -0.739 41.333 42.059 0.022 0.000 0.895 167 L HN 0.107 nan 8.230 nan 0.000 0.433 168 R N -0.391 120.107 120.500 -0.004 0.000 2.081 168 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 168 R C 1.743 178.031 176.300 -0.020 0.000 1.131 168 R CA 1.485 57.581 56.100 -0.007 0.000 0.960 168 R CB -0.400 29.896 30.300 -0.007 0.000 0.856 168 R HN 0.367 nan 8.270 nan 0.000 0.436 169 D N 0.065 120.449 120.400 -0.027 0.000 2.269 169 D HA -0.019 4.619 4.640 -0.003 0.000 0.208 169 D C 0.210 176.481 176.300 -0.048 0.000 0.963 169 D CA 0.795 54.774 54.000 -0.036 0.000 0.864 169 D CB -0.058 40.720 40.800 -0.037 0.000 0.936 169 D HN 0.093 nan 8.370 nan 0.000 0.505 170 N N 0.424 119.101 118.700 -0.037 0.000 2.495 170 N HA 0.061 4.800 4.740 -0.003 0.000 0.280 170 N C 1.151 176.561 175.510 -0.167 0.000 1.168 170 N CA -0.192 52.812 53.050 -0.077 0.000 0.978 170 N CB 1.352 39.881 38.487 0.070 0.000 1.191 170 N HN 0.103 nan 8.380 nan 0.000 0.497 171 K N 0.184 120.338 120.400 -0.410 0.000 2.486 171 K HA 0.068 4.386 4.320 -0.003 0.000 0.194 171 K C -0.273 176.082 176.600 -0.408 0.000 1.033 171 K CA 0.560 56.583 56.287 -0.439 0.000 1.004 171 K CB -0.101 32.073 32.500 -0.543 0.000 0.798 171 K HN 0.228 nan 8.250 nan 0.000 0.495 172 F N 2.365 122.285 119.950 -0.050 0.000 2.427 172 F HA 0.407 4.934 4.527 -0.001 0.000 0.352 172 F C 1.363 177.128 175.800 -0.058 0.000 1.100 172 F CA 0.572 58.533 58.000 -0.065 0.000 1.191 172 F CB 0.718 39.663 39.000 -0.093 0.000 1.128 172 F HN 0.350 nan 8.300 nan 0.000 0.533 173 G N 2.888 111.766 108.800 0.129 0.000 2.877 173 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.279 173 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.279 173 G C -0.962 173.954 174.900 0.026 0.000 1.431 173 G CA -0.853 44.283 45.100 0.060 0.000 0.883 173 G HN 0.701 nan 8.290 nan 0.000 0.547 174 I N 1.013 121.592 120.570 0.015 0.000 2.460 174 I HA 0.412 4.580 4.170 -0.003 0.000 0.298 174 I C 1.375 177.514 176.117 0.035 0.000 0.989 174 I CA -0.269 61.032 61.300 0.002 0.000 1.173 174 I CB 1.958 39.936 38.000 -0.036 0.000 1.338 174 I HN 0.914 nan 8.210 nan 0.000 0.456 175 T N 1.420 115.999 114.554 0.040 0.000 2.940 175 T HA -0.007 4.341 4.350 -0.003 0.000 0.309 175 T C 0.913 175.681 174.700 0.113 0.000 1.056 175 T CA -0.073 62.077 62.100 0.084 0.000 1.137 175 T CB 0.531 69.441 68.868 0.069 0.000 0.976 175 T HN 0.504 nan 8.240 nan 0.000 0.547 176 F N 2.483 122.446 119.950 0.021 0.000 2.120 176 F HA -0.185 4.340 4.527 -0.003 0.000 0.300 176 F C 2.337 178.152 175.800 0.025 0.000 1.095 176 F CA 2.419 60.434 58.000 0.025 0.000 1.249 176 F CB -0.194 38.815 39.000 0.016 0.000 0.995 176 F HN 0.863 nan 8.300 nan 0.000 0.480 177 D N -0.141 120.396 120.400 0.229 0.000 2.264 177 D HA -0.202 4.436 4.640 -0.003 0.000 0.208 177 D C 1.733 178.046 176.300 0.022 0.000 0.966 177 D CA 1.076 55.155 54.000 0.132 0.000 0.864 177 D CB -0.609 40.264 40.800 0.123 0.000 0.933 177 D HN 0.384 nan 8.370 nan 0.000 0.499 178 R N -0.111 120.391 120.500 0.003 0.000 2.334 178 R HA 0.338 4.676 4.340 -0.003 0.000 0.216 178 R C 2.185 178.459 176.300 -0.044 0.000 0.905 178 R CA 0.440 56.530 56.100 -0.017 0.000 1.064 178 R CB 0.268 30.563 30.300 -0.008 0.000 1.046 178 R HN 0.149 nan 8.270 nan 0.000 0.508 179 A N 1.729 124.495 122.820 -0.090 0.000 1.892 179 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 179 A C 2.369 179.980 177.584 0.045 0.000 1.188 179 A CA 1.998 53.997 52.037 -0.063 0.000 0.631 179 A CB -0.543 18.344 19.000 -0.189 0.000 0.822 179 A HN 0.355 nan 8.150 nan 0.000 0.447 180 A N -0.988 121.813 122.820 -0.031 0.000 1.933 180 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 180 A C 2.213 179.819 177.584 0.036 0.000 1.175 180 A CA 1.909 53.947 52.037 0.003 0.000 0.628 180 A CB -0.596 18.369 19.000 -0.059 0.000 0.814 180 A HN 0.701 nan 8.150 nan 0.000 0.444 181 Q N -0.272 119.533 119.800 0.007 0.000 2.084 181 Q HA -0.124 4.215 4.340 -0.003 0.000 0.202 181 Q C 1.874 177.876 176.000 0.003 0.000 0.978 181 Q CA 1.978 57.784 55.803 0.004 0.000 0.844 181 Q CB -0.162 28.572 28.738 -0.008 0.000 0.898 181 Q HN 0.427 nan 8.270 nan 0.000 0.426 182 V N -0.003 119.898 119.914 -0.022 0.000 2.453 182 V HA -0.217 3.902 4.120 -0.003 0.000 0.247 182 V C 1.721 177.760 176.094 -0.091 0.000 1.048 182 V CA 1.529 63.783 62.300 -0.077 0.000 1.049 182 V CB -0.756 30.985 31.823 -0.137 0.000 0.672 182 V HN 0.409 nan 8.190 nan 0.000 0.457 183 Y N 0.412 120.685 120.300 -0.045 0.000 2.224 183 Y HA -0.225 4.323 4.550 -0.002 0.000 0.289 183 Y C 2.796 178.694 175.900 -0.003 0.000 1.146 183 Y CA 2.033 60.111 58.100 -0.035 0.000 1.182 183 Y CB -0.175 38.240 38.460 -0.076 0.000 0.983 183 Y HN 0.074 nan 8.280 nan 0.000 0.524 184 R N -0.067 120.515 120.500 0.137 0.000 2.092 184 R HA -0.174 4.164 4.340 -0.003 0.000 0.231 184 R C 2.106 178.464 176.300 0.097 0.000 1.119 184 R CA 1.232 57.396 56.100 0.106 0.000 0.970 184 R CB -0.416 29.917 30.300 0.055 0.000 0.864 184 R HN 0.332 nan 8.270 nan 0.000 0.440 185 L N 0.519 121.770 121.223 0.047 0.000 2.027 185 L HA -0.013 4.325 4.340 -0.003 0.000 0.206 185 L C 2.225 179.107 176.870 0.020 0.000 1.074 185 L CA 2.157 57.007 54.840 0.017 0.000 0.745 185 L CB -0.814 41.235 42.059 -0.017 0.000 0.898 185 L HN 0.201 nan 8.230 nan 0.000 0.433 186 A N -1.180 121.650 122.820 0.017 0.000 1.883 186 A HA -0.345 3.973 4.320 -0.003 0.000 0.217 186 A C 2.330 179.966 177.584 0.087 0.000 1.186 186 A CA 2.021 54.070 52.037 0.020 0.000 0.624 186 A CB -1.242 17.751 19.000 -0.011 0.000 0.822 186 A HN 0.724 nan 8.150 nan 0.000 0.444 187 H N 0.775 119.868 119.070 0.039 0.000 2.422 187 H HA -0.101 4.454 4.556 -0.003 0.000 0.298 187 H C 2.308 177.650 175.328 0.023 0.000 1.098 187 H CA 1.971 58.045 56.048 0.044 0.000 1.315 187 H CB -0.062 29.728 29.762 0.047 0.000 1.382 187 H HN 0.568 nan 8.280 nan 0.000 0.523 188 S N -0.628 115.073 115.700 0.002 0.000 2.496 188 S HA 0.060 4.528 4.470 -0.003 0.000 0.224 188 S C 0.748 175.311 174.600 -0.061 0.000 0.996 188 S CA -0.239 57.929 58.200 -0.053 0.000 0.927 188 S CB -0.142 63.055 63.200 -0.005 0.000 0.774 188 S HN 0.221 nan 8.310 nan 0.000 0.524 189 L N 3.095 124.289 121.223 -0.048 0.000 2.319 189 L HA 0.292 4.630 4.340 -0.003 0.000 0.280 189 L C -1.158 175.678 176.870 -0.058 0.000 1.099 189 L CA -1.846 52.964 54.840 -0.049 0.000 0.828 189 L CB 0.903 42.934 42.059 -0.046 0.000 1.150 189 L HN 0.070 nan 8.230 nan 0.000 0.442 190 P HA -0.111 nan 4.420 nan 0.000 0.223 190 P C 0.261 177.537 177.300 -0.039 0.000 1.151 190 P CA 1.183 64.254 63.100 -0.048 0.000 0.787 190 P CB 0.177 31.854 31.700 -0.039 0.000 0.788 191 N N -0.864 117.810 118.700 -0.043 0.000 2.238 191 N HA 0.230 4.968 4.740 -0.003 0.000 0.222 191 N C -0.026 175.455 175.510 -0.048 0.000 1.133 191 N CA -0.174 52.851 53.050 -0.041 0.000 0.854 191 N CB 0.235 38.693 38.487 -0.049 0.000 1.041 191 N HN 0.121 nan 8.380 nan 0.000 0.510 192 L N -0.069 121.130 121.223 -0.040 0.000 2.341 192 L HA 0.535 4.874 4.340 -0.003 0.000 0.267 192 L C -0.910 175.971 176.870 0.018 0.000 1.009 192 L CA -0.980 53.841 54.840 -0.031 0.000 0.819 192 L CB 1.885 43.921 42.059 -0.038 0.000 1.323 192 L HN -0.053 nan 8.230 nan 0.000 0.425 193 D N 1.322 121.749 120.400 0.044 0.000 2.593 193 D HA 0.302 4.940 4.640 -0.003 0.000 0.251 193 D C -0.667 175.767 176.300 0.225 0.000 1.140 193 D CA -0.241 53.849 54.000 0.149 0.000 0.855 193 D CB 2.844 43.758 40.800 0.191 0.000 1.267 193 D HN -0.005 nan 8.370 nan 0.000 0.532 194 V N 3.742 123.840 119.914 0.307 0.000 2.439 194 V HA 0.094 4.212 4.120 -0.003 0.000 0.271 194 V C 1.137 177.463 176.094 0.387 0.000 1.040 194 V CA 0.344 62.834 62.300 0.316 0.000 1.002 194 V CB 0.553 32.562 31.823 0.311 0.000 1.000 194 V HN 0.621 nan 8.190 nan 0.000 0.477 195 H N 2.856 121.981 119.070 0.092 0.000 2.521 195 H HA 0.361 4.915 4.556 -0.003 0.000 0.267 195 H C 1.031 176.187 175.328 -0.287 0.000 0.963 195 H CA 0.456 56.504 56.048 0.000 0.000 1.175 195 H CB 1.799 31.636 29.762 0.125 0.000 1.450 195 H HN 0.718 nan 8.280 nan 0.000 0.472 196 G N 0.453 109.154 108.800 -0.166 0.000 2.788 196 G HA2 0.515 4.473 3.960 -0.003 0.000 0.293 196 G HA3 0.515 4.473 3.960 -0.003 0.000 0.293 196 G C -1.836 173.075 174.900 0.017 0.000 1.392 196 G CA -0.535 44.310 45.100 -0.425 0.000 0.810 196 G HN 0.117 nan 8.290 nan 0.000 0.508 197 I N -0.043 120.546 120.570 0.031 0.000 2.582 197 I HA 0.501 4.669 4.170 -0.003 0.000 0.292 197 I C -1.812 174.396 176.117 0.151 0.000 1.066 197 I CA -0.813 60.584 61.300 0.161 0.000 1.053 197 I CB 2.416 40.463 38.000 0.077 0.000 1.241 197 I HN 0.376 nan 8.210 nan 0.000 0.421 198 D N 7.022 127.527 120.400 0.175 0.000 2.453 198 D HA 0.345 4.984 4.640 -0.003 0.000 0.238 198 D C -1.657 174.766 176.300 0.205 0.000 1.088 198 D CA -0.006 54.111 54.000 0.194 0.000 0.854 198 D CB 1.350 42.276 40.800 0.209 0.000 1.076 198 D HN 0.510 nan 8.370 nan 0.000 0.533 199 C N 5.996 125.413 119.300 0.194 0.000 2.442 199 C HA 0.373 4.831 4.460 -0.003 0.000 0.335 199 C C -0.213 174.897 174.990 0.200 0.000 1.134 199 C CA -0.614 58.515 59.018 0.186 0.000 1.344 199 C CB 0.082 27.893 27.740 0.118 0.000 1.956 199 C HN 0.651 nan 8.230 nan 0.000 0.438 200 H N 6.619 125.701 119.070 0.020 0.000 2.970 200 H HA 0.091 4.646 4.556 -0.002 0.000 0.226 200 H C 1.530 176.882 175.328 0.040 0.000 1.909 200 H CA 0.161 56.221 56.048 0.021 0.000 1.388 200 H CB 0.396 30.151 29.762 -0.012 0.000 1.773 200 H HN 0.842 nan 8.280 nan 0.000 0.559 201 I N -2.287 118.351 120.570 0.114 0.000 2.614 201 I HA 0.001 4.169 4.170 -0.003 0.000 0.258 201 I C 2.151 178.446 176.117 0.297 0.000 1.189 201 I CA 1.044 62.405 61.300 0.102 0.000 1.462 201 I CB -0.109 37.803 38.000 -0.147 0.000 1.092 201 I HN 0.253 nan 8.210 nan 0.000 0.442 202 G N 1.582 110.555 108.800 0.287 0.000 2.403 202 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 202 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 202 G C 1.787 176.722 174.900 0.058 0.000 1.154 202 G CA 0.939 46.175 45.100 0.226 0.000 0.784 202 G HN 0.575 nan 8.290 nan 0.000 0.538 203 S N -0.319 115.430 115.700 0.082 0.000 2.439 203 S HA 0.043 4.512 4.470 -0.003 0.000 0.224 203 S C 2.122 176.749 174.600 0.045 0.000 1.029 203 S CA 0.905 59.134 58.200 0.049 0.000 0.946 203 S CB -0.111 63.134 63.200 0.075 0.000 0.797 203 S HN 0.483 nan 8.310 nan 0.000 0.504 204 Q N 0.325 120.170 119.800 0.074 0.000 2.036 204 Q HA 0.248 4.587 4.340 -0.003 0.000 0.195 204 Q C -0.379 175.665 176.000 0.073 0.000 0.971 204 Q CA 0.431 56.272 55.803 0.064 0.000 0.826 204 Q CB -0.234 28.541 28.738 0.062 0.000 0.896 204 Q HN 0.365 nan 8.270 nan 0.000 0.449 205 L N 1.692 122.977 121.223 0.103 0.000 2.385 205 L HA 0.059 4.397 4.340 -0.003 0.000 0.285 205 L C 1.184 178.129 176.870 0.125 0.000 1.125 205 L CA 0.719 55.634 54.840 0.126 0.000 0.890 205 L CB 0.426 42.584 42.059 0.166 0.000 1.251 205 L HN 0.119 nan 8.230 nan 0.000 0.445 206 T N 1.565 116.166 114.554 0.078 0.000 2.896 206 T HA 0.150 4.498 4.350 -0.003 0.000 0.263 206 T C 0.992 175.782 174.700 0.150 0.000 1.050 206 T CA 0.679 62.788 62.100 0.016 0.000 1.140 206 T CB 0.164 69.051 68.868 0.033 0.000 0.877 206 T HN 0.610 nan 8.240 nan 0.000 0.457 207 A N 1.102 124.040 122.820 0.196 0.000 2.388 207 A HA 0.498 4.816 4.320 -0.003 0.000 0.257 207 A C 1.445 179.211 177.584 0.303 0.000 1.095 207 A CA -0.356 51.815 52.037 0.224 0.000 0.791 207 A CB 0.063 19.154 19.000 0.151 0.000 1.029 207 A HN 0.584 nan 8.150 nan 0.000 0.489 208 L N 2.465 123.785 121.223 0.162 0.000 2.012 208 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 208 L C 2.662 179.595 176.870 0.106 0.000 1.073 208 L CA 2.034 56.853 54.840 -0.035 0.000 0.748 208 L CB -0.397 41.494 42.059 -0.281 0.000 0.891 208 L HN 0.851 nan 8.230 nan 0.000 0.431 209 A N 0.855 123.725 122.820 0.083 0.000 1.849 209 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 209 A C -0.090 177.550 177.584 0.093 0.000 1.202 209 A CA 2.157 54.243 52.037 0.082 0.000 0.629 209 A CB -2.206 16.843 19.000 0.083 0.000 0.834 209 A HN 0.454 nan 8.150 nan 0.000 0.447 210 P HA -0.135 nan 4.420 nan 0.000 0.220 210 P C 1.503 178.832 177.300 0.048 0.000 1.148 210 P CA 1.056 64.139 63.100 -0.028 0.000 0.803 210 P CB -0.237 31.333 31.700 -0.218 0.000 0.782 211 F N 0.893 120.860 119.950 0.028 0.000 2.134 211 F HA -0.136 4.390 4.527 -0.003 0.000 0.299 211 F C 2.181 178.001 175.800 0.034 0.000 1.097 211 F CA 1.397 59.441 58.000 0.073 0.000 1.264 211 F CB -0.655 38.487 39.000 0.236 0.000 1.001 211 F HN -0.294 nan 8.300 nan 0.000 0.479 212 I N 0.139 120.805 120.570 0.160 0.000 2.252 212 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 212 I C 2.083 178.159 176.117 -0.068 0.000 1.102 212 I CA 1.675 62.992 61.300 0.028 0.000 1.385 212 I CB -0.592 37.460 38.000 0.085 0.000 1.064 212 I HN 0.161 nan 8.210 nan 0.000 0.414 213 D N 1.180 121.551 120.400 -0.048 0.000 2.117 213 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 213 D C 2.170 178.390 176.300 -0.133 0.000 0.987 213 D CA 1.609 55.566 54.000 -0.072 0.000 0.829 213 D CB 0.085 40.854 40.800 -0.051 0.000 0.961 213 D HN 0.277 nan 8.370 nan 0.000 0.460 214 A N -0.700 122.019 122.820 -0.169 0.000 1.969 214 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 214 A C 2.337 179.796 177.584 -0.208 0.000 1.169 214 A CA 2.081 53.995 52.037 -0.206 0.000 0.635 214 A CB -0.893 17.993 19.000 -0.191 0.000 0.810 214 A HN 0.316 nan 8.150 nan 0.000 0.445 215 T N 0.357 114.749 114.554 -0.270 0.000 2.708 215 T HA -0.126 4.222 4.350 -0.003 0.000 0.266 215 T C 1.501 176.114 174.700 -0.145 0.000 1.037 215 T CA 1.540 63.491 62.100 -0.249 0.000 1.146 215 T CB -0.419 68.261 68.868 -0.313 0.000 0.865 215 T HN 0.459 nan 8.240 nan 0.000 0.435 216 D N 0.980 121.311 120.400 -0.116 0.000 2.149 216 D HA -0.050 4.588 4.640 -0.003 0.000 0.198 216 D C 2.376 178.645 176.300 -0.052 0.000 0.990 216 D CA 0.947 54.905 54.000 -0.069 0.000 0.839 216 D CB -0.214 40.558 40.800 -0.048 0.000 0.948 216 D HN 0.361 nan 8.370 nan 0.000 0.460 217 R N -0.147 120.303 120.500 -0.083 0.000 2.092 217 R HA -0.041 4.298 4.340 -0.003 0.000 0.231 217 R C 2.221 178.597 176.300 0.127 0.000 1.119 217 R CA 0.325 56.386 56.100 -0.066 0.000 0.970 217 R CB -0.336 29.762 30.300 -0.336 0.000 0.864 217 R HN 0.122 nan 8.270 nan 0.000 0.440 218 L N 1.166 122.441 121.223 0.087 0.000 2.046 218 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 218 L C 1.918 178.801 176.870 0.021 0.000 1.077 218 L CA 1.618 56.550 54.840 0.154 0.000 0.747 218 L CB -0.292 41.794 42.059 0.045 0.000 0.896 218 L HN 0.127 nan 8.230 nan 0.000 0.432 219 L N -0.958 120.223 121.223 -0.071 0.000 2.093 219 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 219 L C 2.648 179.481 176.870 -0.061 0.000 1.085 219 L CA 0.991 55.719 54.840 -0.187 0.000 0.755 219 L CB -0.936 40.952 42.059 -0.285 0.000 0.904 219 L HN 0.347 nan 8.230 nan 0.000 0.435 220 A N 0.212 123.045 122.820 0.020 0.000 1.908 220 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 220 A C 2.217 179.831 177.584 0.049 0.000 1.181 220 A CA 1.757 53.830 52.037 0.059 0.000 0.627 220 A CB -0.662 18.388 19.000 0.084 0.000 0.818 220 A HN 0.327 nan 8.150 nan 0.000 0.445 221 L N 0.081 121.343 121.223 0.064 0.000 2.017 221 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 221 L C 2.223 179.021 176.870 -0.119 0.000 1.073 221 L CA 1.759 56.570 54.840 -0.049 0.000 0.745 221 L CB -0.532 41.443 42.059 -0.140 0.000 0.894 221 L HN 0.445 nan 8.230 nan 0.000 0.432 222 I N -0.249 120.256 120.570 -0.109 0.000 2.208 222 I HA -0.311 3.857 4.170 -0.003 0.000 0.245 222 I C 2.075 178.158 176.117 -0.056 0.000 1.097 222 I CA 1.431 62.658 61.300 -0.122 0.000 1.363 222 I CB -0.618 37.320 38.000 -0.104 0.000 1.051 222 I HN 0.306 nan 8.210 nan 0.000 0.413 223 D N 0.186 120.597 120.400 0.019 0.000 2.104 223 D HA -0.193 4.446 4.640 -0.003 0.000 0.194 223 D C 2.293 178.582 176.300 -0.020 0.000 0.994 223 D CA 1.651 55.681 54.000 0.049 0.000 0.830 223 D CB -0.351 40.504 40.800 0.091 0.000 0.959 223 D HN 0.172 nan 8.370 nan 0.000 0.452 224 S N -0.313 115.363 115.700 -0.039 0.000 2.382 224 S HA -0.068 4.400 4.470 -0.003 0.000 0.228 224 S C 2.137 176.669 174.600 -0.114 0.000 1.027 224 S CA 0.508 58.672 58.200 -0.061 0.000 0.991 224 S CB -0.271 62.899 63.200 -0.049 0.000 0.823 224 S HN 0.167 nan 8.310 nan 0.000 0.469 225 L N 1.129 122.251 121.223 -0.168 0.000 2.046 225 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 225 L C 2.705 179.411 176.870 -0.273 0.000 1.077 225 L CA 1.721 56.411 54.840 -0.250 0.000 0.747 225 L CB -0.480 41.361 42.059 -0.364 0.000 0.896 225 L HN 0.356 nan 8.230 nan 0.000 0.432 226 K N 0.435 120.704 120.400 -0.220 0.000 2.057 226 K HA -0.201 4.118 4.320 -0.003 0.000 0.207 226 K C 2.112 178.591 176.600 -0.202 0.000 1.049 226 K CA 1.369 57.507 56.287 -0.249 0.000 0.931 226 K CB -0.124 32.344 32.500 -0.053 0.000 0.714 226 K HN 0.266 nan 8.250 nan 0.000 0.440 227 A N 1.044 123.795 122.820 -0.114 0.000 2.024 227 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 227 A C 1.811 179.339 177.584 -0.094 0.000 1.164 227 A CA 1.817 53.810 52.037 -0.073 0.000 0.643 227 A CB -0.410 18.561 19.000 -0.048 0.000 0.806 227 A HN 0.596 nan 8.150 nan 0.000 0.451 228 E N -1.490 118.623 120.200 -0.145 0.000 2.479 228 E HA 0.279 4.628 4.350 -0.003 0.000 0.193 228 E C 0.967 177.450 176.600 -0.195 0.000 1.049 228 E CA 0.448 56.764 56.400 -0.140 0.000 0.870 228 E CB -0.182 29.434 29.700 -0.139 0.000 0.944 228 E HN 0.687 nan 8.360 nan 0.000 0.492 229 G N 1.176 109.803 108.800 -0.289 0.000 2.141 229 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.231 229 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.231 229 G C 0.083 174.614 174.900 -0.616 0.000 0.984 229 G CA 0.143 45.042 45.100 -0.334 0.000 0.660 229 G HN 0.253 nan 8.290 nan 0.000 0.525 230 I N 2.236 122.376 120.570 -0.718 0.000 2.354 230 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 230 I C -0.147 175.632 176.117 -0.563 0.000 1.007 230 I CA -0.873 60.040 61.300 -0.646 0.000 1.167 230 I CB 0.960 38.637 38.000 -0.538 0.000 1.320 230 I HN 0.042 nan 8.210 nan 0.000 0.458 231 H N 7.020 126.013 119.070 -0.128 0.000 2.724 231 H HA 0.321 4.875 4.556 -0.003 0.000 0.278 231 H C -0.005 175.266 175.328 -0.096 0.000 1.159 231 H CA -0.748 55.244 56.048 -0.094 0.000 1.254 231 H CB 0.977 30.705 29.762 -0.056 0.000 1.412 231 H HN 0.329 nan 8.280 nan 0.000 0.488 232 I N 3.064 123.600 120.570 -0.056 0.000 2.598 232 I HA -0.060 4.109 4.170 -0.003 0.000 0.284 232 I C 1.538 177.632 176.117 -0.038 0.000 1.140 232 I CA 0.545 61.790 61.300 -0.092 0.000 1.420 232 I CB 0.583 38.490 38.000 -0.155 0.000 1.387 232 I HN 0.511 nan 8.210 nan 0.000 0.553 233 R N 4.061 124.517 120.500 -0.073 0.000 2.225 233 R HA 0.088 4.427 4.340 -0.003 0.000 0.194 233 R C -0.309 176.044 176.300 0.087 0.000 0.957 233 R CA 0.206 56.303 56.100 -0.005 0.000 1.042 233 R CB 0.236 30.523 30.300 -0.022 0.000 1.004 233 R HN 0.811 nan 8.270 nan 0.000 0.509 234 H N -1.776 117.336 119.070 0.071 0.000 2.961 234 H HA 0.534 5.089 4.556 -0.003 0.000 0.371 234 H C -1.654 173.708 175.328 0.057 0.000 1.190 234 H CA -1.311 54.782 56.048 0.075 0.000 1.138 234 H CB 1.291 31.106 29.762 0.088 0.000 1.816 234 H HN -0.117 nan 8.280 nan 0.000 0.551 235 L N 1.952 123.295 121.223 0.200 0.000 2.349 235 L HA 0.433 4.771 4.340 -0.003 0.000 0.278 235 L C -1.204 175.705 176.870 0.064 0.000 0.996 235 L CA -0.397 54.500 54.840 0.095 0.000 0.825 235 L CB 1.663 43.721 42.059 -0.000 0.000 1.243 235 L HN 0.871 nan 8.230 nan 0.000 0.412 236 D N 3.558 124.009 120.400 0.086 0.000 2.329 236 D HA 0.231 4.869 4.640 -0.003 0.000 0.232 236 D C 0.608 176.853 176.300 -0.092 0.000 1.088 236 D CA -0.200 53.794 54.000 -0.012 0.000 0.835 236 D CB 1.833 42.686 40.800 0.087 0.000 1.078 236 D HN 0.447 nan 8.370 nan 0.000 0.495 237 V N 1.926 121.707 119.914 -0.221 0.000 3.596 237 V HA 0.481 4.600 4.120 -0.003 0.000 0.289 237 V C 1.128 177.056 176.094 -0.277 0.000 1.336 237 V CA 0.562 62.748 62.300 -0.189 0.000 1.137 237 V CB -0.686 31.036 31.823 -0.168 0.000 0.966 237 V HN 0.736 nan 8.190 nan 0.000 0.428 238 G N 0.262 108.751 108.800 -0.518 0.000 2.645 238 G HA2 0.101 4.059 3.960 -0.003 0.000 0.246 238 G HA3 0.101 4.059 3.960 -0.003 0.000 0.246 238 G C 0.302 175.079 174.900 -0.205 0.000 1.322 238 G CA -0.047 44.573 45.100 -0.800 0.000 0.898 238 G HN 1.449 nan 8.290 nan 0.000 0.573 239 G N -2.311 106.428 108.800 -0.102 0.000 2.671 239 G HA2 0.736 4.694 3.960 -0.003 0.000 0.275 239 G HA3 0.736 4.694 3.960 -0.003 0.000 0.275 239 G C 1.209 176.156 174.900 0.078 0.000 1.368 239 G CA 0.871 45.995 45.100 0.040 0.000 1.044 239 G HN 2.606 nan 8.290 nan 0.000 0.543 240 G N -1.567 107.286 108.800 0.089 0.000 2.341 240 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.278 240 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.278 240 G C -0.192 174.720 174.900 0.020 0.000 1.111 240 G CA 0.526 45.655 45.100 0.047 0.000 0.982 240 G HN 0.664 nan 8.290 nan 0.000 0.502 255 E N -0.147 120.015 120.200 -0.064 0.000 2.299 255 E HA 0.202 4.551 4.350 -0.003 0.000 0.193 255 E C 1.008 177.405 176.600 -0.338 0.000 0.998 255 E CA 1.200 57.476 56.400 -0.206 0.000 0.851 255 E CB -0.355 29.172 29.700 -0.288 0.000 0.795 255 E HN 0.666 nan 8.360 nan 0.000 0.492 256 Y N -0.513 119.614 120.300 -0.288 0.000 2.269 256 Y HA 0.183 4.731 4.550 -0.003 0.000 0.294 256 Y C 2.250 178.016 175.900 -0.224 0.000 1.120 256 Y CA 0.718 58.504 58.100 -0.524 0.000 1.159 256 Y CB -0.461 37.438 38.460 -0.936 0.000 1.024 256 Y HN 0.131 nan 8.280 nan 0.000 0.532 257 A N 1.589 124.406 122.820 -0.005 0.000 1.865 257 A HA -0.270 4.049 4.320 -0.003 0.000 0.217 257 A C 2.229 179.813 177.584 0.000 0.000 1.191 257 A CA 2.370 54.408 52.037 0.001 0.000 0.623 257 A CB -0.712 18.186 19.000 -0.170 0.000 0.826 257 A HN 0.551 nan 8.150 nan 0.000 0.444 258 K N -0.381 119.988 120.400 -0.051 0.000 2.097 258 K HA 0.028 4.346 4.320 -0.003 0.000 0.206 258 K C 2.069 178.668 176.600 -0.002 0.000 1.049 258 K CA 1.424 57.685 56.287 -0.043 0.000 0.933 258 K CB -0.567 31.894 32.500 -0.066 0.000 0.717 258 K HN 0.282 nan 8.250 nan 0.000 0.442 259 A N 2.004 124.831 122.820 0.012 0.000 1.902 259 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 259 A C 2.220 179.900 177.584 0.160 0.000 1.181 259 A CA 1.441 53.523 52.037 0.075 0.000 0.623 259 A CB -0.612 18.436 19.000 0.079 0.000 0.818 259 A HN 0.349 nan 8.150 nan 0.000 0.443 260 L N -0.438 120.941 121.223 0.260 0.000 2.017 260 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 260 L C 2.284 179.175 176.870 0.036 0.000 1.073 260 L CA 2.017 56.972 54.840 0.191 0.000 0.745 260 L CB -0.572 41.661 42.059 0.290 0.000 0.894 260 L HN 0.448 nan 8.230 nan 0.000 0.432 261 L N -0.660 120.566 121.223 0.005 0.000 2.083 261 L HA -0.240 4.098 4.340 -0.003 0.000 0.209 261 L C 2.168 179.036 176.870 -0.005 0.000 1.083 261 L CA 1.956 56.756 54.840 -0.066 0.000 0.752 261 L CB -0.443 41.577 42.059 -0.065 0.000 0.899 261 L HN 0.443 nan 8.230 nan 0.000 0.433 262 D N -0.426 119.986 120.400 0.019 0.000 2.144 262 D HA -0.204 4.434 4.640 -0.003 0.000 0.199 262 D C 2.189 178.513 176.300 0.040 0.000 0.984 262 D CA 1.097 55.116 54.000 0.031 0.000 0.834 262 D CB 0.121 40.935 40.800 0.024 0.000 0.955 262 D HN 0.132 nan 8.370 nan 0.000 0.465 263 R N -0.140 120.380 120.500 0.032 0.000 2.115 263 R HA 0.042 4.380 4.340 -0.003 0.000 0.230 263 R C 1.749 178.083 176.300 0.056 0.000 1.111 263 R CA 0.318 56.435 56.100 0.028 0.000 0.976 263 R CB -0.663 29.631 30.300 -0.009 0.000 0.870 263 R HN 0.352 nan 8.270 nan 0.000 0.445 264 L N 1.330 122.589 121.223 0.061 0.000 2.747 264 L HA 0.058 4.397 4.340 -0.003 0.000 0.248 264 L C 1.976 178.984 176.870 0.230 0.000 1.191 264 L CA 0.032 54.959 54.840 0.145 0.000 1.003 264 L CB -0.326 41.791 42.059 0.095 0.000 1.235 264 L HN 0.193 nan 8.230 nan 0.000 0.426 265 E N 1.199 121.498 120.200 0.166 0.000 2.070 265 E HA -0.222 4.127 4.350 -0.003 0.000 0.197 265 E C 1.610 178.283 176.600 0.121 0.000 1.004 265 E CA 1.365 57.845 56.400 0.134 0.000 0.805 265 E CB 0.211 29.965 29.700 0.089 0.000 0.744 265 E HN 0.483 nan 8.360 nan 0.000 0.451 266 R N -0.853 119.726 120.500 0.132 0.000 2.388 266 R HA 0.103 4.441 4.340 -0.003 0.000 0.247 266 R C -0.123 176.053 176.300 -0.207 0.000 0.931 266 R CA 0.054 56.139 56.100 -0.025 0.000 1.082 266 R CB 0.305 30.552 30.300 -0.087 0.000 1.135 266 R HN 0.178 nan 8.270 nan 0.000 0.525 267 H N 0.216 119.337 119.070 0.085 0.000 2.624 267 H HA 0.136 4.690 4.556 -0.003 0.000 0.233 267 H C 0.849 176.262 175.328 0.142 0.000 1.376 267 H CA -0.462 55.642 56.048 0.095 0.000 1.137 267 H CB 0.456 30.276 29.762 0.097 0.000 1.867 267 H HN 0.023 nan 8.280 nan 0.000 0.547 268 R N 0.425 121.000 120.500 0.125 0.000 2.316 268 R HA -0.068 4.270 4.340 -0.003 0.000 0.202 268 R C 0.158 176.353 176.300 -0.175 0.000 1.029 268 R CA 0.858 56.931 56.100 -0.046 0.000 1.018 268 R CB -0.097 30.160 30.300 -0.072 0.000 0.888 268 R HN 0.429 nan 8.270 nan 0.000 0.471 269 D N 0.582 120.963 120.400 -0.032 0.000 2.340 269 D HA 0.001 4.639 4.640 -0.003 0.000 0.220 269 D C 0.562 176.881 176.300 0.033 0.000 1.039 269 D CA -0.115 53.868 54.000 -0.030 0.000 0.866 269 D CB -0.029 40.763 40.800 -0.013 0.000 0.913 269 D HN 0.171 nan 8.370 nan 0.000 0.523 270 L N 1.200 122.497 121.223 0.123 0.000 2.326 270 L HA 0.213 4.551 4.340 -0.003 0.000 0.278 270 L C 0.650 177.675 176.870 0.259 0.000 1.092 270 L CA -0.513 54.442 54.840 0.191 0.000 0.810 270 L CB 1.531 43.731 42.059 0.235 0.000 1.153 270 L HN -0.016 nan 8.230 nan 0.000 0.439 271 E N 3.889 124.226 120.200 0.228 0.000 2.289 271 E HA 0.319 4.667 4.350 -0.003 0.000 0.278 271 E C -1.202 175.555 176.600 0.262 0.000 1.032 271 E CA -0.585 55.968 56.400 0.254 0.000 0.854 271 E CB 0.966 30.779 29.700 0.188 0.000 1.046 271 E HN 0.454 nan 8.360 nan 0.000 0.409 272 L N 5.975 127.365 121.223 0.278 0.000 2.289 272 L HA 0.441 4.779 4.340 -0.003 0.000 0.285 272 L C -0.149 176.704 176.870 -0.028 0.000 1.049 272 L CA -0.650 54.209 54.840 0.032 0.000 0.804 272 L CB 1.096 43.094 42.059 -0.103 0.000 1.195 272 L HN 0.520 nan 8.230 nan 0.000 0.428 273 I N 2.953 123.414 120.570 -0.182 0.000 2.404 273 I HA 0.397 4.566 4.170 -0.003 0.000 0.293 273 I C -0.746 175.192 176.117 -0.299 0.000 0.992 273 I CA -0.307 60.926 61.300 -0.111 0.000 1.149 273 I CB 1.458 39.415 38.000 -0.071 0.000 1.315 273 I HN 0.337 nan 8.210 nan 0.000 0.446 274 F N 3.494 123.485 119.950 0.067 0.000 2.522 274 F HA 0.419 4.944 4.527 -0.003 0.000 0.324 274 F C 0.503 176.264 175.800 -0.064 0.000 1.077 274 F CA -0.593 57.436 58.000 0.048 0.000 0.944 274 F CB 1.561 40.697 39.000 0.228 0.000 1.175 274 F HN 0.386 nan 8.300 nan 0.000 0.468 275 E N 2.640 122.882 120.200 0.070 0.000 3.659 275 E HA 0.193 4.541 4.350 -0.003 0.000 0.217 275 E C -2.543 174.011 176.600 -0.077 0.000 1.141 275 E CA -1.721 54.659 56.400 -0.032 0.000 1.340 275 E CB 0.413 30.082 29.700 -0.052 0.000 1.295 275 E HN 0.214 nan 8.360 nan 0.000 0.434 276 P HA 0.087 nan 4.420 nan 0.000 0.275 276 P C 0.204 177.451 177.300 -0.090 0.000 1.228 276 P CA 0.179 63.163 63.100 -0.193 0.000 0.786 276 P CB 2.107 33.442 31.700 -0.608 0.000 0.927 277 G N 2.370 111.160 108.800 -0.017 0.000 2.467 277 G HA2 0.025 3.983 3.960 -0.003 0.000 0.178 277 G HA3 0.025 3.983 3.960 -0.003 0.000 0.178 277 G C 1.338 176.300 174.900 0.104 0.000 1.461 277 G CA -0.170 44.904 45.100 -0.043 0.000 0.675 277 G HN 0.323 nan 8.290 nan 0.000 0.659 278 R N 0.872 121.461 120.500 0.148 0.000 2.103 278 R HA -0.050 4.288 4.340 -0.003 0.000 0.242 278 R C 2.802 179.203 176.300 0.169 0.000 1.142 278 R CA 1.426 57.632 56.100 0.176 0.000 0.960 278 R CB -0.415 30.019 30.300 0.222 0.000 0.858 278 R HN 0.336 nan 8.270 nan 0.000 0.439 279 A N 1.035 123.958 122.820 0.171 0.000 2.024 279 A HA -0.128 4.191 4.320 -0.003 0.000 0.220 279 A C 1.973 179.722 177.584 0.274 0.000 1.164 279 A CA 1.178 53.349 52.037 0.223 0.000 0.643 279 A CB -0.234 18.906 19.000 0.233 0.000 0.806 279 A HN 0.121 nan 8.150 nan 0.000 0.451 280 I N -1.613 119.073 120.570 0.193 0.000 2.556 280 I HA 0.043 4.212 4.170 -0.003 0.000 0.251 280 I C 2.540 178.684 176.117 0.044 0.000 1.105 280 I CA 1.449 62.854 61.300 0.175 0.000 1.436 280 I CB -1.279 36.823 38.000 0.171 0.000 1.139 280 I HN 0.315 nan 8.210 nan 0.000 0.438 281 A N 0.317 123.179 122.820 0.070 0.000 2.140 281 A HA 0.423 4.741 4.320 -0.003 0.000 0.209 281 A C 2.408 179.984 177.584 -0.013 0.000 1.181 281 A CA 0.823 52.849 52.037 -0.019 0.000 0.824 281 A CB -0.314 18.697 19.000 0.017 0.000 0.879 281 A HN 0.261 nan 8.150 nan 0.000 0.480 282 A N 1.485 124.332 122.820 0.046 0.000 1.859 282 A HA -0.247 4.072 4.320 -0.003 0.000 0.217 282 A C 1.697 179.330 177.584 0.082 0.000 1.198 282 A CA 2.012 54.099 52.037 0.084 0.000 0.629 282 A CB -0.692 18.388 19.000 0.133 0.000 0.830 282 A HN 0.487 nan 8.150 nan 0.000 0.446 283 N N 0.110 118.844 118.700 0.057 0.000 2.550 283 N HA 0.067 4.806 4.740 -0.003 0.000 0.186 283 N C 1.377 176.993 175.510 0.176 0.000 1.110 283 N CA 0.987 54.101 53.050 0.107 0.000 0.912 283 N CB -0.403 38.181 38.487 0.162 0.000 0.968 283 N HN 0.509 nan 8.380 nan 0.000 0.448 284 A N -0.052 122.817 122.820 0.082 0.000 2.206 284 A HA 0.298 4.617 4.320 -0.003 0.000 0.211 284 A C 1.134 179.011 177.584 0.488 0.000 1.158 284 A CA 0.612 52.778 52.037 0.215 0.000 0.761 284 A CB -0.195 18.810 19.000 0.008 0.000 0.801 284 A HN 0.222 nan 8.150 nan 0.000 0.473 285 G N -0.840 108.177 108.800 0.363 0.000 2.524 285 G HA2 0.561 4.519 3.960 -0.003 0.000 0.310 285 G HA3 0.561 4.519 3.960 -0.003 0.000 0.310 285 G C -0.777 174.092 174.900 -0.052 0.000 1.279 285 G CA 0.122 45.447 45.100 0.374 0.000 0.974 285 G HN 0.903 nan 8.290 nan 0.000 0.484 286 V N -0.499 119.270 119.914 -0.241 0.000 2.962 286 V HA 0.859 4.977 4.120 -0.003 0.000 0.313 286 V C -1.138 174.821 176.094 -0.226 0.000 1.099 286 V CA -1.323 60.757 62.300 -0.368 0.000 0.971 286 V CB 1.856 33.252 31.823 -0.711 0.000 1.028 286 V HN 0.750 nan 8.190 nan 0.000 0.430 287 L N 3.710 124.765 121.223 -0.280 0.000 2.298 287 L HA 0.733 5.071 4.340 -0.003 0.000 0.284 287 L C -0.435 176.250 176.870 -0.310 0.000 1.013 287 L CA -0.221 54.353 54.840 -0.444 0.000 0.824 287 L CB 1.485 43.207 42.059 -0.563 0.000 1.221 287 L HN 0.675 nan 8.230 nan 0.000 0.418 288 V N 4.268 124.017 119.914 -0.275 0.000 2.465 288 V HA 0.617 4.736 4.120 -0.003 0.000 0.279 288 V C 0.383 176.375 176.094 -0.171 0.000 1.045 288 V CA -0.215 61.972 62.300 -0.188 0.000 0.938 288 V CB 1.176 32.912 31.823 -0.144 0.000 0.986 288 V HN 0.884 nan 8.190 nan 0.000 0.467 289 T N 4.519 118.989 114.554 -0.139 0.000 2.900 289 T HA 0.443 4.791 4.350 -0.003 0.000 0.303 289 T C -0.975 173.664 174.700 -0.102 0.000 1.142 289 T CA -0.742 61.286 62.100 -0.120 0.000 1.007 289 T CB 1.731 70.526 68.868 -0.120 0.000 1.156 289 T HN 0.743 nan 8.240 nan 0.000 0.490 290 K N 3.001 123.341 120.400 -0.100 0.000 2.164 290 K HA 0.632 4.950 4.320 -0.003 0.000 0.258 290 K C -0.878 175.652 176.600 -0.117 0.000 0.951 290 K CA -0.679 55.546 56.287 -0.102 0.000 0.844 290 K CB 1.399 33.837 32.500 -0.103 0.000 1.099 290 K HN 0.450 nan 8.250 nan 0.000 0.435 291 V N 5.210 125.053 119.914 -0.118 0.000 2.427 291 V HA 0.020 4.138 4.120 -0.003 0.000 0.268 291 V C 1.092 177.076 176.094 -0.183 0.000 1.046 291 V CA -0.013 62.209 62.300 -0.132 0.000 0.970 291 V CB 1.032 32.782 31.823 -0.122 0.000 1.001 291 V HN 0.868 nan 8.190 nan 0.000 0.476 292 E N 3.533 123.571 120.200 -0.270 0.000 2.030 292 E HA 0.109 4.458 4.350 -0.003 0.000 0.189 292 E C -0.224 175.990 176.600 -0.644 0.000 0.974 292 E CA 1.216 57.274 56.400 -0.570 0.000 0.807 292 E CB 0.232 29.448 29.700 -0.807 0.000 0.771 292 E HN 0.570 nan 8.360 nan 0.000 0.451 293 F N -0.535 119.403 119.950 -0.020 0.000 2.599 293 F HA 0.432 4.958 4.527 -0.003 0.000 0.311 293 F C -0.347 175.435 175.800 -0.029 0.000 1.076 293 F CA -0.838 57.152 58.000 -0.016 0.000 0.937 293 F CB 1.230 40.226 39.000 -0.007 0.000 1.282 293 F HN -0.246 nan 8.300 nan 0.000 0.460 294 L N 2.550 123.879 121.223 0.176 0.000 2.316 294 L HA 0.491 4.829 4.340 -0.003 0.000 0.280 294 L C -0.547 176.259 176.870 -0.107 0.000 1.006 294 L CA -0.537 54.315 54.840 0.019 0.000 0.836 294 L CB 1.687 43.764 42.059 0.029 0.000 1.221 294 L HN 0.560 nan 8.230 nan 0.000 0.418 295 K N 3.156 123.504 120.400 -0.086 0.000 2.244 295 K HA 0.452 4.771 4.320 -0.003 0.000 0.260 295 K C -1.045 175.480 176.600 -0.126 0.000 0.951 295 K CA -0.594 55.656 56.287 -0.061 0.000 0.826 295 K CB 0.953 33.508 32.500 0.091 0.000 1.108 295 K HN 0.494 nan 8.250 nan 0.000 0.433 296 H N 2.700 121.873 119.070 0.173 0.000 2.466 296 H HA 0.187 4.741 4.556 -0.003 0.000 0.338 296 H C 0.212 175.598 175.328 0.098 0.000 1.091 296 H CA -0.644 55.467 56.048 0.106 0.000 1.207 296 H CB 2.092 31.886 29.762 0.053 0.000 1.466 296 H HN 0.667 nan 8.280 nan 0.000 0.493 297 T N 1.958 116.620 114.554 0.179 0.000 3.160 297 T HA -0.026 4.322 4.350 -0.003 0.000 0.210 297 T C 0.948 175.678 174.700 0.050 0.000 0.940 297 T CA 0.166 62.342 62.100 0.127 0.000 1.985 297 T CB 0.165 69.118 68.868 0.142 0.000 1.524 297 T HN 0.712 nan 8.240 nan 0.000 0.428 298 E N 0.729 120.917 120.200 -0.020 0.000 2.790 298 E HA 0.222 4.570 4.350 -0.003 0.000 0.256 298 E C 0.145 176.650 176.600 -0.158 0.000 1.246 298 E CA -0.556 55.812 56.400 -0.053 0.000 1.041 298 E CB 0.051 29.715 29.700 -0.061 0.000 1.272 298 E HN 0.485 nan 8.360 nan 0.000 0.603 299 H N -0.627 118.447 119.070 0.007 0.000 2.570 299 H HA 0.083 4.637 4.556 -0.003 0.000 0.280 299 H C -0.381 174.905 175.328 -0.071 0.000 1.038 299 H CA 0.609 56.642 56.048 -0.025 0.000 1.186 299 H CB -0.178 29.573 29.762 -0.018 0.000 1.339 299 H HN 0.133 nan 8.280 nan 0.000 0.615 300 K N 0.154 120.544 120.400 -0.016 0.000 2.409 300 K HA 0.362 4.681 4.320 -0.003 0.000 0.252 300 K C -0.626 175.783 176.600 -0.320 0.000 1.036 300 K CA -1.089 55.065 56.287 -0.221 0.000 0.871 300 K CB 1.895 34.184 32.500 -0.351 0.000 1.374 300 K HN 0.006 nan 8.250 nan 0.000 0.459 301 N N 0.725 119.097 118.700 -0.547 0.000 2.229 301 N HA 0.502 5.240 4.740 -0.003 0.000 0.298 301 N C -1.507 173.665 175.510 -0.563 0.000 1.114 301 N CA -0.468 52.341 53.050 -0.401 0.000 0.776 301 N CB 1.546 39.758 38.487 -0.458 0.000 1.501 301 N HN 0.285 nan 8.380 nan 0.000 0.474 302 F N 0.478 120.526 119.950 0.162 0.000 2.547 302 F HA 0.565 5.091 4.527 -0.003 0.000 0.316 302 F C 0.037 175.940 175.800 0.171 0.000 1.121 302 F CA -0.947 57.160 58.000 0.179 0.000 0.911 302 F CB 1.808 40.859 39.000 0.086 0.000 1.179 302 F HN 0.404 nan 8.300 nan 0.000 0.443 303 A N 4.528 127.514 122.820 0.276 0.000 2.258 303 A HA 0.730 5.049 4.320 -0.003 0.000 0.316 303 A C -0.742 176.900 177.584 0.096 0.000 1.279 303 A CA -0.566 51.496 52.037 0.042 0.000 0.876 303 A CB 0.191 19.070 19.000 -0.202 0.000 1.170 303 A HN 0.571 nan 8.150 nan 0.000 0.520 304 I N 4.895 125.521 120.570 0.095 0.000 2.337 304 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 304 I C 0.369 176.479 176.117 -0.012 0.000 1.046 304 I CA 0.037 61.388 61.300 0.085 0.000 1.324 304 I CB -0.032 38.073 38.000 0.175 0.000 1.409 304 I HN 0.645 nan 8.210 nan 0.000 0.494 305 I N 3.204 123.766 120.570 -0.013 0.000 2.822 305 I HA 0.512 4.680 4.170 -0.003 0.000 0.312 305 I C 0.818 176.900 176.117 -0.059 0.000 1.011 305 I CA -0.747 60.519 61.300 -0.056 0.000 1.105 305 I CB 1.614 39.585 38.000 -0.048 0.000 1.291 305 I HN 0.439 nan 8.210 nan 0.000 0.474 306 D N 2.246 122.598 120.400 -0.081 0.000 2.340 306 D HA 0.119 4.758 4.640 -0.003 0.000 0.220 306 D C 0.554 176.824 176.300 -0.050 0.000 1.039 306 D CA 0.004 53.961 54.000 -0.071 0.000 0.866 306 D CB 0.012 40.761 40.800 -0.085 0.000 0.913 306 D HN 0.646 nan 8.370 nan 0.000 0.523 307 A N 0.139 122.927 122.820 -0.053 0.000 2.289 307 A HA 0.690 5.009 4.320 -0.003 0.000 0.298 307 A C 0.149 177.721 177.584 -0.021 0.000 1.208 307 A CA -0.270 51.738 52.037 -0.049 0.000 0.845 307 A CB 0.777 19.725 19.000 -0.087 0.000 1.125 307 A HN 0.341 nan 8.150 nan 0.000 0.517 308 A N 2.520 125.339 122.820 -0.002 0.000 2.309 308 A HA 0.612 4.931 4.320 -0.003 0.000 0.317 308 A C 1.161 178.757 177.584 0.021 0.000 1.134 308 A CA -0.156 51.892 52.037 0.018 0.000 0.866 308 A CB 0.456 19.475 19.000 0.032 0.000 1.329 308 A HN 1.367 nan 8.150 nan 0.000 0.477 309 M N 0.570 120.189 119.600 0.032 0.000 2.346 309 M HA -0.138 4.340 4.480 -0.003 0.000 0.263 309 M C 1.272 177.597 176.300 0.041 0.000 1.064 309 M CA 2.330 57.638 55.300 0.014 0.000 1.083 309 M CB -0.787 31.822 32.600 0.014 0.000 1.399 309 M HN 0.764 nan 8.290 nan 0.000 0.435 310 N N 0.411 119.161 118.700 0.084 0.000 2.459 310 N HA -0.154 4.585 4.740 -0.003 0.000 0.181 310 N C 0.572 176.106 175.510 0.039 0.000 1.046 310 N CA 1.316 54.413 53.050 0.078 0.000 0.904 310 N CB -0.389 38.169 38.487 0.117 0.000 0.964 310 N HN 0.509 nan 8.380 nan 0.000 0.444 311 D N 0.203 120.637 120.400 0.057 0.000 2.259 311 D HA 0.087 4.725 4.640 -0.003 0.000 0.216 311 D C 0.047 176.450 176.300 0.171 0.000 0.961 311 D CA 0.313 54.378 54.000 0.110 0.000 0.878 311 D CB 0.506 41.350 40.800 0.074 0.000 1.009 311 D HN 0.201 nan 8.370 nan 0.000 0.490 312 L N 1.062 122.342 121.223 0.094 0.000 2.482 312 L HA 0.412 4.750 4.340 -0.003 0.000 0.269 312 L C -0.961 175.920 176.870 0.019 0.000 0.967 312 L CA -0.510 54.393 54.840 0.104 0.000 0.851 312 L CB 2.017 44.126 42.059 0.083 0.000 1.242 312 L HN -0.187 nan 8.230 nan 0.000 0.404 322 Q N 3.609 123.086 119.800 -0.537 0.000 2.340 322 Q HA 0.223 4.561 4.340 -0.003 0.000 0.268 322 Q C -0.927 174.485 176.000 -0.979 0.000 1.031 322 Q CA -1.087 54.408 55.803 -0.514 0.000 0.804 322 Q CB 2.461 31.059 28.738 -0.234 0.000 1.286 322 Q HN 0.316 nan 8.270 nan 0.000 0.448 323 D N 2.137 122.062 120.400 -0.791 0.000 2.424 323 D HA 0.186 4.824 4.640 -0.003 0.000 0.244 323 D C -0.979 175.133 176.300 -0.313 0.000 1.134 323 D CA 0.329 53.973 54.000 -0.594 0.000 0.881 323 D CB 0.576 41.296 40.800 -0.133 0.000 1.191 323 D HN 0.367 nan 8.370 nan 0.000 0.445 324 I N 4.978 125.415 120.570 -0.222 0.000 2.418 324 I HA 0.333 4.501 4.170 -0.003 0.000 0.287 324 I C -0.191 175.904 176.117 -0.036 0.000 1.008 324 I CA -0.838 60.386 61.300 -0.127 0.000 1.104 324 I CB 1.211 39.140 38.000 -0.118 0.000 1.264 324 I HN 0.316 nan 8.210 nan 0.000 0.438 325 I N 4.982 125.540 120.570 -0.020 0.000 2.730 325 I HA 0.699 4.867 4.170 -0.003 0.000 0.298 325 I C -2.814 173.343 176.117 0.067 0.000 1.089 325 I CA -2.483 58.852 61.300 0.059 0.000 1.041 325 I CB 2.460 40.523 38.000 0.105 0.000 1.235 325 I HN 0.176 nan 8.210 nan 0.000 0.423 326 P HA 0.176 nan 4.420 nan 0.000 0.275 326 P C 0.290 177.702 177.300 0.186 0.000 1.228 326 P CA -0.409 62.756 63.100 0.108 0.000 0.786 326 P CB 1.617 33.371 31.700 0.091 0.000 0.927 327 L N 1.988 123.274 121.223 0.105 0.000 2.141 327 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 327 L C 1.517 178.514 176.870 0.213 0.000 1.094 327 L CA 1.822 56.737 54.840 0.125 0.000 0.763 327 L CB -0.621 41.454 42.059 0.027 0.000 0.908 327 L HN 0.413 nan 8.230 nan 0.000 0.437 328 R N -0.029 120.554 120.500 0.138 0.000 2.547 328 R HA 0.273 4.611 4.340 -0.003 0.000 0.280 328 R C -2.360 173.967 176.300 0.046 0.000 1.630 328 R CA -1.655 54.503 56.100 0.096 0.000 1.470 328 R CB 0.937 31.268 30.300 0.051 0.000 1.178 328 R HN -0.071 nan 8.270 nan 0.000 0.591 329 P HA 0.014 nan 4.420 nan 0.000 0.263 329 P C -0.517 176.764 177.300 -0.032 0.000 1.195 329 P CA 0.211 63.288 63.100 -0.038 0.000 0.762 329 P CB 0.708 32.304 31.700 -0.174 0.000 0.799 330 R N 2.255 122.752 120.500 -0.005 0.000 2.540 330 R HA 0.382 4.720 4.340 -0.003 0.000 0.287 330 R C 0.311 176.614 176.300 0.005 0.000 0.980 330 R CA -0.749 55.352 56.100 0.003 0.000 0.966 330 R CB 1.303 31.613 30.300 0.017 0.000 1.106 330 R HN 0.497 nan 8.270 nan 0.000 0.480 331 Q N 0.343 120.146 119.800 0.004 0.000 2.230 331 Q HA 0.601 4.939 4.340 -0.003 0.000 0.253 331 Q C -0.004 176.006 176.000 0.017 0.000 0.919 331 Q CA -0.470 55.337 55.803 0.007 0.000 0.908 331 Q CB 2.167 30.905 28.738 0.000 0.000 1.245 331 Q HN 0.876 nan 8.270 nan 0.000 0.437 332 G N 1.031 109.844 108.800 0.021 0.000 2.351 332 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.279 332 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.279 332 G C -1.641 173.277 174.900 0.029 0.000 1.297 332 G CA -0.974 44.141 45.100 0.025 0.000 0.886 332 G HN 0.566 nan 8.290 nan 0.000 0.493 333 E N 0.490 120.708 120.200 0.030 0.000 2.217 333 E HA 0.519 4.867 4.350 -0.003 0.000 0.279 333 E C 0.621 177.251 176.600 0.049 0.000 1.068 333 E CA 0.013 56.429 56.400 0.028 0.000 0.882 333 E CB 0.704 30.413 29.700 0.014 0.000 1.039 333 E HN 0.848 nan 8.360 nan 0.000 0.418 334 A N 4.874 127.723 122.820 0.048 0.000 2.388 334 A HA 0.232 4.550 4.320 -0.003 0.000 0.257 334 A C -0.368 177.242 177.584 0.043 0.000 1.095 334 A CA -0.202 51.879 52.037 0.073 0.000 0.791 334 A CB 0.631 19.671 19.000 0.068 0.000 1.029 334 A HN 0.751 nan 8.150 nan 0.000 0.489 335 Q N 0.330 120.162 119.800 0.054 0.000 2.394 335 Q HA 0.453 4.791 4.340 -0.003 0.000 0.273 335 Q C -1.054 174.819 176.000 -0.212 0.000 1.089 335 Q CA -0.748 54.977 55.803 -0.131 0.000 0.812 335 Q CB 2.177 30.767 28.738 -0.247 0.000 1.353 335 Q HN 0.692 nan 8.270 nan 0.000 0.438 336 T N 1.990 116.388 114.554 -0.260 0.000 2.794 336 T HA 0.390 4.738 4.350 -0.003 0.000 0.296 336 T C -0.965 173.534 174.700 -0.334 0.000 0.949 336 T CA 0.076 62.074 62.100 -0.170 0.000 1.101 336 T CB 0.001 68.805 68.868 -0.107 0.000 0.905 336 T HN 0.259 nan 8.240 nan 0.000 0.516 337 Y N 0.701 120.983 120.300 -0.031 0.000 2.536 337 Y HA 0.437 4.985 4.550 -0.003 0.000 0.347 337 Y C -0.012 175.854 175.900 -0.057 0.000 1.000 337 Y CA -1.374 56.685 58.100 -0.068 0.000 1.051 337 Y CB 1.599 40.052 38.460 -0.011 0.000 1.259 337 Y HN 0.495 nan 8.280 nan 0.000 0.468 338 D N 1.997 122.443 120.400 0.078 0.000 2.198 338 D HA 0.375 5.013 4.640 -0.003 0.000 0.245 338 D C -1.035 175.409 176.300 0.241 0.000 1.079 338 D CA -0.287 53.794 54.000 0.135 0.000 0.854 338 D CB 1.210 42.099 40.800 0.149 0.000 1.148 338 D HN 0.194 nan 8.370 nan 0.000 0.456 339 L N 3.113 124.459 121.223 0.206 0.000 2.257 339 L HA 0.397 4.735 4.340 -0.003 0.000 0.290 339 L C -0.054 176.947 176.870 0.218 0.000 1.044 339 L CA -0.851 54.090 54.840 0.168 0.000 0.810 339 L CB 0.493 42.608 42.059 0.094 0.000 1.193 339 L HN 0.186 nan 8.230 nan 0.000 0.425 340 V N 0.207 120.245 119.914 0.206 0.000 2.680 340 V HA 0.947 5.065 4.120 -0.003 0.000 0.309 340 V C 0.558 176.725 176.094 0.121 0.000 1.052 340 V CA -0.693 61.728 62.300 0.201 0.000 0.908 340 V CB 1.366 33.304 31.823 0.191 0.000 1.001 340 V HN 0.723 nan 8.190 nan 0.000 0.431 341 G N 2.737 111.600 108.800 0.106 0.000 2.651 341 G HA2 0.510 4.468 3.960 -0.003 0.000 0.260 341 G HA3 0.510 4.468 3.960 -0.003 0.000 0.260 341 G C -1.397 173.535 174.900 0.053 0.000 1.216 341 G CA -0.693 44.443 45.100 0.059 0.000 0.913 341 G HN 0.722 nan 8.290 nan 0.000 0.535 342 P HA 0.048 nan 4.420 nan 0.000 0.251 342 P C 1.314 178.634 177.300 0.034 0.000 1.223 342 P CA 0.288 63.409 63.100 0.035 0.000 0.796 342 P CB 0.039 31.744 31.700 0.009 0.000 1.068 343 V N -1.463 118.468 119.914 0.028 0.000 5.633 343 V HA 0.308 4.426 4.120 -0.003 0.000 0.273 343 V C 0.531 176.638 176.094 0.022 0.000 1.423 343 V CA 0.111 62.417 62.300 0.011 0.000 0.638 343 V CB -0.779 31.040 31.823 -0.007 0.000 1.323 343 V HN -0.021 nan 8.190 nan 0.000 0.370 344 C N 1.395 120.711 119.300 0.027 0.000 3.370 344 C HA 0.651 5.110 4.460 -0.003 0.000 0.190 344 C C -0.486 174.546 174.990 0.070 0.000 1.647 344 C CA -0.459 58.580 59.018 0.034 0.000 1.277 344 C CB -1.625 26.124 27.740 0.014 0.000 2.037 344 C HN 0.776 nan 8.230 nan 0.000 0.537 345 E N 0.186 120.441 120.200 0.092 0.000 2.314 345 E HA 0.322 4.670 4.350 -0.003 0.000 0.272 345 E C 0.691 177.363 176.600 0.121 0.000 0.884 345 E CA -0.157 56.314 56.400 0.118 0.000 0.753 345 E CB 1.852 31.648 29.700 0.158 0.000 1.213 345 E HN 0.381 nan 8.360 nan 0.000 0.432 346 T N -2.081 112.546 114.554 0.121 0.000 2.995 346 T HA -0.034 4.314 4.350 -0.003 0.000 0.269 346 T C 1.252 176.120 174.700 0.281 0.000 1.091 346 T CA 0.771 62.960 62.100 0.147 0.000 1.128 346 T CB 0.044 68.975 68.868 0.104 0.000 0.891 346 T HN 0.154 nan 8.240 nan 0.000 0.492 347 S N 1.437 117.281 115.700 0.240 0.000 2.593 347 S HA 0.125 4.593 4.470 -0.003 0.000 0.217 347 S C 0.502 175.138 174.600 0.059 0.000 0.966 347 S CA -0.176 58.164 58.200 0.233 0.000 0.914 347 S CB -0.234 63.014 63.200 0.079 0.000 0.776 347 S HN 0.495 nan 8.310 nan 0.000 0.523 348 D N 1.995 122.497 120.400 0.170 0.000 2.619 348 D HA 0.300 4.939 4.640 -0.003 0.000 0.224 348 D C -0.614 175.801 176.300 0.192 0.000 1.133 348 D CA -0.428 53.631 54.000 0.098 0.000 1.017 348 D CB -0.632 40.234 40.800 0.110 0.000 1.077 348 D HN 0.297 nan 8.370 nan 0.000 0.503 349 F N -0.718 119.265 119.950 0.055 0.000 2.631 349 F HA 0.434 4.959 4.527 -0.003 0.000 0.308 349 F C -0.520 175.304 175.800 0.041 0.000 1.097 349 F CA -1.064 56.972 58.000 0.059 0.000 0.952 349 F CB 0.997 40.047 39.000 0.083 0.000 1.307 349 F HN -0.144 nan 8.300 nan 0.000 0.450 350 L N 1.496 122.818 121.223 0.164 0.000 2.672 350 L HA 0.575 4.913 4.340 -0.003 0.000 0.236 350 L C 0.553 177.497 176.870 0.123 0.000 1.092 350 L CA 0.276 55.141 54.840 0.042 0.000 0.887 350 L CB 1.019 43.067 42.059 -0.018 0.000 1.168 350 L HN 0.975 nan 8.230 nan 0.000 0.502 351 G N 0.371 109.316 108.800 0.242 0.000 2.759 351 G HA2 0.497 4.455 3.960 -0.003 0.000 0.297 351 G HA3 0.497 4.455 3.960 -0.003 0.000 0.297 351 G C -1.548 173.466 174.900 0.190 0.000 1.434 351 G CA -0.439 44.757 45.100 0.159 0.000 0.980 351 G HN -0.185 nan 8.290 nan 0.000 0.531 352 K N 1.438 121.939 120.400 0.168 0.000 2.259 352 K HA 0.514 4.832 4.320 -0.003 0.000 0.252 352 K C -0.878 175.798 176.600 0.127 0.000 0.936 352 K CA -0.839 55.511 56.287 0.105 0.000 0.810 352 K CB 1.846 34.374 32.500 0.047 0.000 1.143 352 K HN 0.443 nan 8.250 nan 0.000 0.427 353 D N 2.468 122.915 120.400 0.078 0.000 2.812 353 D HA -0.166 4.472 4.640 -0.003 0.000 0.237 353 D C -0.871 175.503 176.300 0.123 0.000 1.162 353 D CA 0.935 54.979 54.000 0.073 0.000 0.740 353 D CB -0.413 40.426 40.800 0.066 0.000 1.000 353 D HN 0.334 nan 8.370 nan 0.000 0.416 354 R N 1.251 121.833 120.500 0.137 0.000 2.387 354 R HA 0.349 4.687 4.340 -0.003 0.000 0.314 354 R C -0.286 176.119 176.300 0.176 0.000 0.958 354 R CA -0.759 55.438 56.100 0.162 0.000 0.846 354 R CB 1.006 31.395 30.300 0.148 0.000 1.147 354 R HN -0.072 nan 8.270 nan 0.000 0.447 355 D N 3.765 124.254 120.400 0.148 0.000 2.325 355 D HA 0.382 5.021 4.640 -0.003 0.000 0.251 355 D C 0.057 176.458 176.300 0.167 0.000 1.196 355 D CA 0.113 54.196 54.000 0.139 0.000 0.866 355 D CB 0.804 41.660 40.800 0.093 0.000 1.101 355 D HN 0.242 nan 8.370 nan 0.000 0.476 356 L N 0.982 122.350 121.223 0.243 0.000 2.415 356 L HA 0.487 4.825 4.340 -0.003 0.000 0.256 356 L C -0.681 176.329 176.870 0.232 0.000 1.010 356 L CA -1.206 53.755 54.840 0.202 0.000 0.826 356 L CB 2.370 44.517 42.059 0.146 0.000 1.405 356 L HN -0.063 nan 8.230 nan 0.000 0.410 357 V N 3.265 123.259 119.914 0.134 0.000 2.257 357 V HA 0.419 4.537 4.120 -0.003 0.000 0.269 357 V C -0.141 175.994 176.094 0.070 0.000 1.040 357 V CA -0.180 62.191 62.300 0.118 0.000 0.813 357 V CB 0.819 32.687 31.823 0.075 0.000 1.065 357 V HN 0.409 nan 8.190 nan 0.000 0.457 358 L N 3.823 125.085 121.223 0.065 0.000 2.330 358 L HA 0.689 5.027 4.340 -0.003 0.000 0.271 358 L C -0.228 176.655 176.870 0.023 0.000 1.013 358 L CA -0.573 54.252 54.840 -0.025 0.000 0.816 358 L CB 2.111 44.035 42.059 -0.225 0.000 1.287 358 L HN 0.479 nan 8.230 nan 0.000 0.435 359 Q N 0.609 120.409 119.800 -0.000 0.000 2.397 359 Q HA 0.339 4.677 4.340 -0.003 0.000 0.275 359 Q C -1.298 174.700 176.000 -0.004 0.000 1.090 359 Q CA -0.880 54.937 55.803 0.023 0.000 0.809 359 Q CB 2.975 31.728 28.738 0.026 0.000 1.362 359 Q HN 0.477 nan 8.270 nan 0.000 0.431 360 E N -0.001 120.209 120.200 0.016 0.000 2.452 360 E HA 0.145 4.494 4.350 -0.003 0.000 0.261 360 E C 0.640 177.222 176.600 -0.029 0.000 0.987 360 E CA 1.109 57.506 56.400 -0.006 0.000 0.926 360 E CB 0.300 30.025 29.700 0.042 0.000 0.934 360 E HN 0.906 nan 8.360 nan 0.000 0.452 361 G N 3.074 111.836 108.800 -0.065 0.000 2.234 361 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.235 361 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.235 361 G C -0.097 174.767 174.900 -0.059 0.000 0.997 361 G CA -0.115 44.946 45.100 -0.064 0.000 0.623 361 G HN 0.568 nan 8.290 nan 0.000 0.514 362 D N 0.793 121.160 120.400 -0.054 0.000 2.423 362 D HA 0.474 5.112 4.640 -0.003 0.000 0.238 362 D C 1.011 177.275 176.300 -0.059 0.000 1.142 362 D CA 0.258 54.230 54.000 -0.047 0.000 0.884 362 D CB 0.745 41.518 40.800 -0.044 0.000 1.199 362 D HN 0.365 nan 8.370 nan 0.000 0.438 363 L N 1.982 123.176 121.223 -0.048 0.000 2.322 363 L HA 0.485 4.824 4.340 -0.003 0.000 0.279 363 L C -0.078 176.764 176.870 -0.047 0.000 1.036 363 L CA -0.723 54.083 54.840 -0.056 0.000 0.807 363 L CB 0.808 42.834 42.059 -0.055 0.000 1.226 363 L HN 0.095 nan 8.230 nan 0.000 0.433 364 L N 2.017 123.201 121.223 -0.066 0.000 2.354 364 L HA 0.814 5.152 4.340 -0.003 0.000 0.264 364 L C -0.358 176.457 176.870 -0.092 0.000 1.008 364 L CA -0.762 54.041 54.840 -0.063 0.000 0.819 364 L CB 2.110 44.127 42.059 -0.071 0.000 1.339 364 L HN 0.652 nan 8.230 nan 0.000 0.420 365 A N 1.620 124.381 122.820 -0.098 0.000 2.318 365 A HA 0.701 5.019 4.320 -0.003 0.000 0.317 365 A C -0.738 176.751 177.584 -0.159 0.000 1.159 365 A CA -0.491 51.455 52.037 -0.152 0.000 0.799 365 A CB 1.360 20.253 19.000 -0.178 0.000 1.194 365 A HN 0.369 nan 8.150 nan 0.000 0.479 366 V N 4.481 124.286 119.914 -0.182 0.000 2.368 366 V HA 0.233 4.352 4.120 -0.003 0.000 0.266 366 V C 0.654 176.640 176.094 -0.179 0.000 1.045 366 V CA -0.280 61.917 62.300 -0.171 0.000 0.899 366 V CB 0.303 32.033 31.823 -0.155 0.000 1.006 366 V HN 0.954 nan 8.190 nan 0.000 0.470 367 R N 2.670 123.068 120.500 -0.170 0.000 2.637 367 R HA 0.411 4.749 4.340 -0.003 0.000 0.269 367 R C 1.002 177.258 176.300 -0.074 0.000 1.089 367 R CA 0.187 56.197 56.100 -0.150 0.000 1.177 367 R CB 0.411 30.652 30.300 -0.099 0.000 1.091 367 R HN 0.771 nan 8.270 nan 0.000 0.540 368 S N -0.108 115.577 115.700 -0.024 0.000 3.682 368 S HA -0.151 4.317 4.470 -0.003 0.000 0.354 368 S C -0.141 174.505 174.600 0.077 0.000 1.034 368 S CA 0.752 58.984 58.200 0.053 0.000 1.084 368 S CB -1.009 62.238 63.200 0.078 0.000 0.903 368 S HN 0.690 nan 8.310 nan 0.000 0.470 369 S N -0.350 115.403 115.700 0.089 0.000 2.602 369 S HA 0.379 4.847 4.470 -0.003 0.000 0.240 369 S C 1.638 176.412 174.600 0.289 0.000 0.992 369 S CA 0.068 58.387 58.200 0.199 0.000 0.971 369 S CB 0.689 64.009 63.200 0.199 0.000 0.855 369 S HN 0.790 nan 8.310 nan 0.000 0.481 370 G N 1.026 109.944 108.800 0.195 0.000 2.777 370 G HA2 0.455 4.414 3.960 -0.003 0.000 0.211 370 G HA3 0.455 4.414 3.960 -0.003 0.000 0.211 370 G C 0.295 175.183 174.900 -0.021 0.000 1.149 370 G CA 0.352 45.530 45.100 0.130 0.000 0.785 370 G HN 0.554 nan 8.290 nan 0.000 0.536 371 A N -0.828 122.006 122.820 0.023 0.000 2.371 371 A HA 0.623 4.941 4.320 -0.003 0.000 0.311 371 A C -0.250 177.337 177.584 0.006 0.000 1.068 371 A CA -0.853 51.127 52.037 -0.095 0.000 0.744 371 A CB 0.604 19.597 19.000 -0.012 0.000 1.239 371 A HN 0.628 nan 8.150 nan 0.000 0.435 372 Y N 0.189 120.504 120.300 0.025 0.000 3.305 372 Y HA -0.302 4.246 4.550 -0.003 0.000 0.212 372 Y C 1.333 177.257 175.900 0.039 0.000 1.248 372 Y CA 1.202 59.314 58.100 0.020 0.000 1.359 372 Y CB -1.517 36.956 38.460 0.022 0.000 1.407 372 Y HN 1.023 nan 8.280 nan 0.000 0.572 373 G N -0.838 108.015 108.800 0.089 0.000 2.583 373 G HA2 0.097 4.055 3.960 -0.003 0.000 0.214 373 G HA3 0.097 4.055 3.960 -0.003 0.000 0.214 373 G C 0.777 175.673 174.900 -0.007 0.000 2.072 373 G CA 0.226 45.408 45.100 0.137 0.000 0.745 373 G HN 0.288 nan 8.290 nan 0.000 0.762 374 F N 1.726 121.376 119.950 -0.499 0.000 2.216 374 F HA -0.033 4.493 4.527 -0.003 0.000 0.300 374 F C 2.856 178.568 175.800 -0.147 0.000 1.085 374 F CA 2.019 59.777 58.000 -0.402 0.000 1.326 374 F CB -0.127 38.519 39.000 -0.589 0.000 1.027 374 F HN 0.234 nan 8.300 nan 0.000 0.497 375 T N -0.016 114.502 114.554 -0.061 0.000 2.778 375 T HA -0.234 4.114 4.350 -0.003 0.000 0.269 375 T C 1.604 176.246 174.700 -0.095 0.000 1.050 375 T CA 1.841 63.903 62.100 -0.063 0.000 1.137 375 T CB -0.225 68.599 68.868 -0.074 0.000 0.860 375 T HN 0.329 nan 8.240 nan 0.000 0.468 376 M N 0.727 120.278 119.600 -0.082 0.000 2.356 376 M HA 0.279 4.758 4.480 -0.003 0.000 0.262 376 M C 0.746 176.976 176.300 -0.117 0.000 1.097 376 M CA -0.272 54.994 55.300 -0.056 0.000 0.991 376 M CB 0.599 33.213 32.600 0.022 0.000 1.450 376 M HN 0.024 nan 8.290 nan 0.000 0.495 377 S N 1.366 116.911 115.700 -0.258 0.000 2.562 377 S HA 0.280 4.748 4.470 -0.003 0.000 0.281 377 S C 0.333 174.804 174.600 -0.215 0.000 1.333 377 S CA -0.254 57.776 58.200 -0.282 0.000 1.052 377 S CB 0.541 63.363 63.200 -0.629 0.000 0.884 377 S HN 0.499 nan 8.310 nan 0.000 0.506 378 S N 2.918 118.559 115.700 -0.098 0.000 2.811 378 S HA 0.481 4.949 4.470 -0.003 0.000 0.311 378 S C -0.305 174.306 174.600 0.019 0.000 1.152 378 S CA -0.947 57.233 58.200 -0.033 0.000 0.864 378 S CB 0.872 64.079 63.200 0.012 0.000 1.226 378 S HN 0.718 nan 8.310 nan 0.000 0.541 379 N N -0.585 118.152 118.700 0.061 0.000 2.273 379 N HA 0.220 4.958 4.740 -0.003 0.000 0.231 379 N C -1.109 174.474 175.510 0.122 0.000 1.134 379 N CA -0.270 52.829 53.050 0.081 0.000 0.856 379 N CB 0.062 38.595 38.487 0.077 0.000 1.068 379 N HN 0.531 nan 8.380 nan 0.000 0.510 380 Y N 2.129 122.436 120.300 0.012 0.000 2.811 380 Y HA -0.134 4.414 4.550 -0.003 0.000 0.334 380 Y C 0.677 176.590 175.900 0.023 0.000 1.247 380 Y CA 0.490 58.600 58.100 0.015 0.000 1.526 380 Y CB -0.225 38.238 38.460 0.005 0.000 1.284 380 Y HN 0.346 nan 8.280 nan 0.000 0.586 381 N N 2.251 120.622 118.700 -0.548 0.000 2.829 381 N HA -0.234 4.505 4.740 -0.003 0.000 0.250 381 N C -0.313 175.114 175.510 -0.138 0.000 1.090 381 N CA 0.453 53.255 53.050 -0.414 0.000 0.781 381 N CB -1.310 36.931 38.487 -0.409 0.000 1.124 381 N HN 0.810 nan 8.380 nan 0.000 0.559 382 T N -0.533 113.997 114.554 -0.040 0.000 3.803 382 T HA -0.268 4.080 4.350 -0.003 0.000 0.376 382 T C -0.037 174.705 174.700 0.070 0.000 0.761 382 T CA 1.116 63.254 62.100 0.063 0.000 1.962 382 T CB -0.979 67.945 68.868 0.094 0.000 1.780 382 T HN 0.382 nan 8.240 nan 0.000 0.771 383 R N 1.795 122.322 120.500 0.046 0.000 2.295 383 R HA 0.405 4.743 4.340 -0.003 0.000 0.324 383 R C -2.496 173.840 176.300 0.060 0.000 0.968 383 R CA -2.247 53.880 56.100 0.046 0.000 0.837 383 R CB 1.187 31.503 30.300 0.026 0.000 1.133 383 R HN 0.126 nan 8.270 nan 0.000 0.450 384 P HA 0.031 nan 4.420 nan 0.000 0.271 384 P C -0.630 176.720 177.300 0.083 0.000 1.216 384 P CA -0.044 63.092 63.100 0.060 0.000 0.771 384 P CB 0.669 32.396 31.700 0.046 0.000 0.864 385 R N 1.078 121.643 120.500 0.107 0.000 2.643 385 R HA 0.227 4.565 4.340 -0.003 0.000 0.270 385 R C 0.633 177.083 176.300 0.250 0.000 1.061 385 R CA -0.622 55.590 56.100 0.187 0.000 1.107 385 R CB 0.214 30.630 30.300 0.194 0.000 0.999 385 R HN 0.385 nan 8.270 nan 0.000 0.460 386 V N 0.102 120.221 119.914 0.341 0.000 3.385 386 V HA 0.512 4.630 4.120 -0.003 0.000 0.301 386 V C 0.502 176.680 176.094 0.139 0.000 1.082 386 V CA -0.809 61.627 62.300 0.226 0.000 1.085 386 V CB 0.895 32.837 31.823 0.200 0.000 1.152 386 V HN 0.846 nan 8.190 nan 0.000 0.465 387 A N 1.305 124.140 122.820 0.026 0.000 2.386 387 A HA 0.527 4.846 4.320 -0.003 0.000 0.248 387 A C 0.160 177.628 177.584 -0.193 0.000 1.082 387 A CA -0.400 51.580 52.037 -0.097 0.000 0.789 387 A CB -0.122 18.823 19.000 -0.091 0.000 1.025 387 A HN 0.965 nan 8.150 nan 0.000 0.490 388 E N -0.010 120.000 120.200 -0.317 0.000 2.210 388 E HA 0.508 4.857 4.350 -0.003 0.000 0.266 388 E C -1.060 175.324 176.600 -0.360 0.000 0.883 388 E CA -0.736 55.432 56.400 -0.387 0.000 0.761 388 E CB 2.107 31.559 29.700 -0.413 0.000 1.156 388 E HN 0.631 nan 8.360 nan 0.000 0.412 389 V N 0.111 119.787 119.914 -0.397 0.000 2.876 389 V HA 0.644 4.763 4.120 -0.003 0.000 0.312 389 V C -0.666 175.324 176.094 -0.174 0.000 1.085 389 V CA -1.016 61.095 62.300 -0.314 0.000 0.945 389 V CB 1.924 33.477 31.823 -0.450 0.000 1.017 389 V HN 0.759 nan 8.190 nan 0.000 0.428 390 M N 5.099 124.670 119.600 -0.049 0.000 2.243 390 M HA 0.704 5.183 4.480 -0.003 0.000 0.324 390 M C -0.703 175.536 176.300 -0.102 0.000 1.031 390 M CA -0.816 54.501 55.300 0.029 0.000 0.949 390 M CB 1.722 34.415 32.600 0.155 0.000 1.615 390 M HN 1.008 nan 8.290 nan 0.000 0.430 391 V N 1.544 121.395 119.914 -0.105 0.000 2.686 391 V HA 0.645 4.763 4.120 -0.003 0.000 0.295 391 V C -0.866 175.100 176.094 -0.213 0.000 1.057 391 V CA -0.289 61.894 62.300 -0.194 0.000 1.012 391 V CB 1.530 33.281 31.823 -0.121 0.000 1.006 391 V HN 0.898 nan 8.190 nan 0.000 0.477 392 D N 2.394 122.624 120.400 -0.284 0.000 2.328 392 D HA 0.540 5.178 4.640 -0.003 0.000 0.243 392 D C 0.505 176.714 176.300 -0.152 0.000 1.324 392 D CA 0.927 54.811 54.000 -0.193 0.000 0.966 392 D CB 0.911 41.633 40.800 -0.130 0.000 1.324 392 D HN 1.331 nan 8.370 nan 0.000 0.549 393 G N 4.292 113.018 108.800 -0.124 0.000 2.557 393 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.292 393 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.292 393 G C 0.722 175.598 174.900 -0.040 0.000 1.162 393 G CA 0.403 45.463 45.100 -0.068 0.000 0.964 393 G HN 0.682 nan 8.290 nan 0.000 0.541 394 N N 1.505 120.189 118.700 -0.027 0.000 2.203 394 N HA 0.135 4.873 4.740 -0.003 0.000 0.207 394 N C 0.293 175.770 175.510 -0.054 0.000 1.130 394 N CA 0.417 53.468 53.050 0.001 0.000 0.861 394 N CB 0.447 38.954 38.487 0.033 0.000 1.005 394 N HN 0.717 nan 8.380 nan 0.000 0.507 395 K N 0.259 120.575 120.400 -0.140 0.000 2.098 395 K HA 0.417 4.736 4.320 -0.003 0.000 0.258 395 K C -0.625 175.727 176.600 -0.413 0.000 0.973 395 K CA -0.394 55.748 56.287 -0.241 0.000 0.898 395 K CB 1.555 33.895 32.500 -0.267 0.000 1.057 395 K HN -0.139 nan 8.250 nan 0.000 0.447 396 T N 2.046 116.383 114.554 -0.362 0.000 2.812 396 T HA 0.406 4.754 4.350 -0.003 0.000 0.282 396 T C -1.405 173.144 174.700 -0.251 0.000 0.990 396 T CA -0.681 61.240 62.100 -0.298 0.000 0.960 396 T CB 0.283 69.127 68.868 -0.041 0.000 0.948 396 T HN 0.262 nan 8.240 nan 0.000 0.438 397 Y N 1.999 122.281 120.300 -0.029 0.000 2.350 397 Y HA 0.562 5.110 4.550 -0.003 0.000 0.338 397 Y C -0.171 175.660 175.900 -0.115 0.000 0.961 397 Y CA -1.824 56.249 58.100 -0.045 0.000 1.100 397 Y CB 0.949 39.383 38.460 -0.044 0.000 1.179 397 Y HN 0.431 nan 8.280 nan 0.000 0.454 398 L N 5.222 126.463 121.223 0.030 0.000 2.369 398 L HA 0.265 4.603 4.340 -0.003 0.000 0.279 398 L C 0.637 177.468 176.870 -0.064 0.000 1.108 398 L CA 0.127 54.886 54.840 -0.136 0.000 0.852 398 L CB 0.419 42.427 42.059 -0.085 0.000 1.169 398 L HN 0.663 nan 8.230 nan 0.000 0.452 399 V N 2.225 122.080 119.914 -0.098 0.000 3.643 399 V HA 0.459 4.577 4.120 -0.003 0.000 0.280 399 V C 0.606 176.637 176.094 -0.106 0.000 1.351 399 V CA -0.124 62.138 62.300 -0.064 0.000 1.073 399 V CB -0.478 31.340 31.823 -0.008 0.000 0.863 399 V HN 0.810 nan 8.190 nan 0.000 0.436 400 R N 0.859 121.265 120.500 -0.157 0.000 2.523 400 R HA 0.378 4.716 4.340 -0.003 0.000 0.278 400 R C -0.969 175.246 176.300 -0.142 0.000 1.150 400 R CA -0.369 55.633 56.100 -0.163 0.000 0.987 400 R CB 1.542 31.682 30.300 -0.267 0.000 1.232 400 R HN 0.499 nan 8.270 nan 0.000 0.424 401 Q N 2.769 122.525 119.800 -0.074 0.000 2.392 401 Q HA 0.111 4.449 4.340 -0.003 0.000 0.262 401 Q C -0.163 175.829 176.000 -0.014 0.000 1.003 401 Q CA 0.008 55.792 55.803 -0.033 0.000 0.888 401 Q CB 1.069 29.802 28.738 -0.007 0.000 1.260 401 Q HN 0.343 nan 8.270 nan 0.000 0.435 402 R N 1.842 122.349 120.500 0.012 0.000 2.570 402 R HA -0.030 4.309 4.340 -0.003 0.000 0.277 402 R C -0.524 175.798 176.300 0.037 0.000 1.039 402 R CA 0.079 56.202 56.100 0.040 0.000 1.065 402 R CB 0.504 30.833 30.300 0.049 0.000 0.964 402 R HN 0.545 nan 8.270 nan 0.000 0.428 403 E N 2.686 122.918 120.200 0.053 0.000 2.392 403 E HA -0.045 4.303 4.350 -0.003 0.000 0.264 403 E C -0.542 176.056 176.600 -0.003 0.000 1.024 403 E CA 0.310 56.725 56.400 0.024 0.000 0.903 403 E CB 0.678 30.398 29.700 0.034 0.000 0.963 403 E HN 0.499 nan 8.360 nan 0.000 0.432 404 E N 2.179 122.357 120.200 -0.036 0.000 2.316 404 E HA -0.037 4.311 4.350 -0.003 0.000 0.275 404 E C 0.676 177.210 176.600 -0.111 0.000 1.029 404 E CA -0.361 56.002 56.400 -0.063 0.000 0.871 404 E CB 0.975 30.628 29.700 -0.078 0.000 1.022 404 E HN 0.377 nan 8.360 nan 0.000 0.418 405 L N 4.035 125.204 121.223 -0.089 0.000 2.013 405 L HA -0.269 4.070 4.340 -0.003 0.000 0.212 405 L C 2.196 178.815 176.870 -0.418 0.000 1.073 405 L CA 2.527 57.304 54.840 -0.106 0.000 0.753 405 L CB -0.642 41.431 42.059 0.023 0.000 0.890 405 L HN 0.635 nan 8.230 nan 0.000 0.432 406 S N -1.738 113.651 115.700 -0.519 0.000 2.474 406 S HA -0.126 4.342 4.470 -0.003 0.000 0.235 406 S C 2.012 175.957 174.600 -1.091 0.000 0.997 406 S CA 0.808 58.343 58.200 -1.107 0.000 0.949 406 S CB -1.034 61.867 63.200 -0.499 0.000 0.766 406 S HN 0.674 nan 8.310 nan 0.000 0.517 407 S N 1.788 117.144 115.700 -0.573 0.000 2.447 407 S HA 0.023 4.492 4.470 -0.003 0.000 0.233 407 S C 1.596 175.986 174.600 -0.350 0.000 1.006 407 S CA 0.594 58.567 58.200 -0.379 0.000 0.957 407 S CB -0.720 62.359 63.200 -0.200 0.000 0.773 407 S HN 0.362 nan 8.310 nan 0.000 0.507 408 L N 0.421 121.415 121.223 -0.382 0.000 2.191 408 L HA 0.070 4.408 4.340 -0.003 0.000 0.212 408 L C 1.976 178.885 176.870 0.065 0.000 1.103 408 L CA 1.054 55.840 54.840 -0.090 0.000 0.769 408 L CB -0.994 41.116 42.059 0.085 0.000 0.908 408 L HN 0.883 nan 8.230 nan 0.000 0.438 409 W N -3.899 117.407 121.300 0.010 0.000 2.818 409 W HA 0.668 5.326 4.660 -0.003 0.000 0.403 409 W C 1.580 178.103 176.519 0.008 0.000 0.991 409 W CA -0.042 57.308 57.345 0.008 0.000 1.925 409 W CB -1.036 28.427 29.460 0.006 0.000 1.166 409 W HN -0.055 nan 8.180 nan 0.000 0.605 410 A N 1.358 124.087 122.820 -0.152 0.000 2.019 410 A HA -0.066 4.253 4.320 -0.003 0.000 0.219 410 A C 1.740 179.328 177.584 0.007 0.000 1.164 410 A CA 1.247 53.222 52.037 -0.104 0.000 0.644 410 A CB -0.477 18.428 19.000 -0.158 0.000 0.805 410 A HN 0.504 nan 8.150 nan 0.000 0.449 411 L N -0.578 120.664 121.223 0.032 0.000 2.592 411 L HA 0.129 4.467 4.340 -0.003 0.000 0.227 411 L C 0.284 177.195 176.870 0.068 0.000 1.127 411 L CA -0.055 54.809 54.840 0.041 0.000 0.884 411 L CB -0.198 41.880 42.059 0.031 0.000 1.065 411 L HN 0.407 nan 8.230 nan 0.000 0.457 412 E N -0.082 120.184 120.200 0.110 0.000 2.232 412 E HA 0.532 4.880 4.350 -0.003 0.000 0.264 412 E C -0.411 176.248 176.600 0.099 0.000 0.973 412 E CA -0.456 56.010 56.400 0.110 0.000 0.849 412 E CB 1.907 31.695 29.700 0.146 0.000 1.198 412 E HN 0.048 nan 8.360 nan 0.000 0.407 413 S N -0.845 114.896 115.700 0.069 0.000 2.550 413 S HA 0.516 4.984 4.470 -0.003 0.000 0.270 413 S C -0.288 174.332 174.600 0.033 0.000 1.145 413 S CA -1.068 57.164 58.200 0.053 0.000 0.852 413 S CB 0.885 64.111 63.200 0.043 0.000 1.119 413 S HN 0.426 nan 8.310 nan 0.000 0.465 414 V N -0.036 119.892 119.914 0.023 0.000 3.403 414 V HA 0.625 4.743 4.120 -0.003 0.000 0.305 414 V C 0.067 176.167 176.094 0.009 0.000 1.060 414 V CA -1.149 61.156 62.300 0.008 0.000 1.053 414 V CB -0.177 31.646 31.823 0.000 0.000 1.198 414 V HN 0.878 nan 8.190 nan 0.000 0.447 415 L N 2.014 123.240 121.223 0.004 0.000 2.395 415 L HA 0.442 4.780 4.340 -0.003 0.000 0.269 415 L C -1.716 175.157 176.870 0.005 0.000 1.133 415 L CA -1.589 53.254 54.840 0.005 0.000 0.812 415 L CB 0.471 42.531 42.059 0.002 0.000 1.125 415 L HN 0.625 nan 8.230 nan 0.000 0.452 416 P HA 0.206 nan 4.420 nan 0.000 0.272 416 P C -0.600 176.702 177.300 0.003 0.000 1.240 416 P CA -0.241 62.862 63.100 0.006 0.000 0.791 416 P CB 0.738 32.442 31.700 0.006 0.000 0.978 417 E N 0.000 120.202 120.200 0.003 0.000 2.725 417 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 417 E CA 0.000 56.401 56.400 0.002 0.000 0.976 417 E CB 0.000 29.701 29.700 0.001 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440