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 1egn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SSHVAPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc GWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.366 174.600 -0.390 0.000 1.055 2 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 2 S CB 0.000 63.077 63.200 -0.206 0.000 0.593 3 A N -0.196 122.381 122.820 -0.405 0.000 2.350 3 A HA 0.823 5.143 4.320 0.000 0.000 0.324 3 A C -0.318 177.022 177.584 -0.406 0.000 1.118 3 A CA -0.679 50.981 52.037 -0.628 0.000 0.783 3 A CB 0.823 19.257 19.000 -0.944 0.000 1.236 3 A HN 1.112 nan 8.150 nan 0.000 0.457 4 c N 0.525 118.897 118.600 -0.381 0.000 2.562 4 c HA 0.770 5.340 4.570 0.000 0.000 0.332 4 c C 1.370 175.445 174.090 -0.025 0.000 1.201 4 c CA 0.270 56.496 56.329 -0.170 0.000 1.803 4 c CB 1.788 44.191 42.510 -0.178 0.000 2.328 4 c HN 0.934 nan 8.230 nan 0.000 0.500 5 T N -0.954 113.634 114.554 0.056 0.000 3.331 5 T HA 0.227 4.577 4.350 0.000 0.000 0.282 5 T C 0.892 175.675 174.700 0.140 0.000 1.010 5 T CA -0.103 62.067 62.100 0.117 0.000 0.928 5 T CB -0.430 68.494 68.868 0.093 0.000 1.154 5 T HN 0.548 nan 8.240 nan 0.000 0.516 6 L N -0.120 121.209 121.223 0.178 0.000 2.265 6 L HA 0.126 4.466 4.340 0.000 0.000 0.215 6 L C 1.306 178.304 176.870 0.213 0.000 1.117 6 L CA 1.043 55.998 54.840 0.191 0.000 0.782 6 L CB -0.156 42.048 42.059 0.243 0.000 0.914 6 L HN 0.451 nan 8.230 nan 0.000 0.441 7 Q N 0.206 120.154 119.800 0.246 0.000 2.304 7 Q HA 0.257 4.597 4.340 0.000 0.000 0.270 7 Q C -0.386 175.735 176.000 0.202 0.000 1.035 7 Q CA -0.499 55.437 55.803 0.222 0.000 0.781 7 Q CB 1.905 30.810 28.738 0.278 0.000 1.261 7 Q HN 0.205 nan 8.270 nan 0.000 0.444 8 S N 2.337 118.127 115.700 0.150 0.000 2.579 8 S HA 0.174 4.644 4.470 0.000 0.000 0.275 8 S C -0.104 174.568 174.600 0.121 0.000 1.345 8 S CA -0.513 57.760 58.200 0.122 0.000 1.031 8 S CB 1.233 64.482 63.200 0.080 0.000 0.892 8 S HN 0.652 nan 8.310 nan 0.000 0.529 9 E N 0.865 121.098 120.200 0.054 0.000 2.141 9 E HA 0.400 4.750 4.350 0.000 0.000 0.259 9 E C -1.351 175.126 176.600 -0.205 0.000 0.883 9 E CA -0.371 55.999 56.400 -0.050 0.000 0.744 9 E CB 0.926 30.484 29.700 -0.236 0.000 1.150 9 E HN 0.640 nan 8.360 nan 0.000 0.420 10 T N 4.736 119.220 114.554 -0.116 0.000 2.912 10 T HA 0.262 4.612 4.350 0.000 0.000 0.326 10 T C -0.780 173.752 174.700 -0.279 0.000 1.080 10 T CA -0.615 61.367 62.100 -0.197 0.000 1.000 10 T CB 0.018 68.849 68.868 -0.061 0.000 1.008 10 T HN 0.456 nan 8.240 nan 0.000 0.473 11 H N 3.216 122.165 119.070 -0.202 0.000 2.975 11 H HA 0.201 4.757 4.556 0.000 0.000 0.303 11 H C -2.274 172.846 175.328 -0.346 0.000 1.023 11 H CA -1.666 54.155 56.048 -0.379 0.000 1.473 11 H CB 0.148 29.789 29.762 -0.201 0.000 1.498 11 H HN 0.263 nan 8.280 nan 0.000 0.549 12 P HA -0.005 nan 4.420 nan 0.000 0.263 12 P C -2.421 174.831 177.300 -0.080 0.000 1.195 12 P CA -0.910 62.069 63.100 -0.202 0.000 0.762 12 P CB 0.453 32.016 31.700 -0.229 0.000 0.799 13 P HA 0.200 nan 4.420 nan 0.000 0.269 13 P C -1.007 176.318 177.300 0.042 0.000 1.215 13 P CA 0.163 63.274 63.100 0.019 0.000 0.780 13 P CB 0.444 32.157 31.700 0.023 0.000 0.898 14 L N 1.947 123.221 121.223 0.085 0.000 2.614 14 L HA 0.417 4.757 4.340 0.000 0.000 0.264 14 L C -0.552 176.443 176.870 0.209 0.000 0.940 14 L CA -0.079 54.837 54.840 0.127 0.000 0.903 14 L CB 1.433 43.563 42.059 0.118 0.000 1.306 14 L HN 0.441 nan 8.230 nan 0.000 0.410 15 T N 1.156 115.820 114.554 0.184 0.000 2.934 15 T HA 0.825 5.176 4.350 0.000 0.000 0.283 15 T C -0.637 174.253 174.700 0.317 0.000 1.005 15 T CA -0.505 61.703 62.100 0.180 0.000 1.041 15 T CB 1.342 70.248 68.868 0.063 0.000 1.042 15 T HN 0.718 nan 8.240 nan 0.000 0.505 16 W N -0.427 120.923 121.300 0.083 0.000 3.025 16 W HA 0.505 5.165 4.660 0.000 0.000 0.343 16 W C -1.452 175.129 176.519 0.103 0.000 1.246 16 W CA -1.098 56.308 57.345 0.102 0.000 1.178 16 W CB 0.898 30.453 29.460 0.158 0.000 1.463 16 W HN 0.469 nan 8.180 nan 0.000 0.578 17 Q N 1.906 121.878 119.800 0.287 0.000 2.293 17 Q HA 0.313 4.653 4.340 0.000 0.000 0.261 17 Q C -0.902 175.240 176.000 0.237 0.000 0.960 17 Q CA -0.806 55.060 55.803 0.105 0.000 0.882 17 Q CB 2.859 31.661 28.738 0.106 0.000 1.275 17 Q HN 0.365 nan 8.270 nan 0.000 0.445 18 K N 1.803 122.220 120.400 0.028 0.000 2.339 18 K HA 0.377 4.697 4.320 0.000 0.000 0.264 18 K C -1.299 175.355 176.600 0.089 0.000 0.986 18 K CA -0.215 56.174 56.287 0.169 0.000 0.866 18 K CB 0.472 32.980 32.500 0.013 0.000 1.103 18 K HN 0.609 nan 8.250 nan 0.000 0.441 19 c N 2.685 121.345 118.600 0.100 0.000 2.358 19 c HA 0.781 5.351 4.570 0.000 0.000 0.354 19 c C -0.114 173.982 174.090 0.009 0.000 1.183 19 c CA -0.676 55.675 56.329 0.037 0.000 2.150 19 c CB 1.090 43.619 42.510 0.031 0.000 2.361 19 c HN 0.961 nan 8.230 nan 0.000 0.535 20 S N 0.128 115.830 115.700 0.002 0.000 2.600 20 S HA 0.436 4.906 4.470 0.000 0.000 0.300 20 S C 0.636 175.232 174.600 -0.007 0.000 1.087 20 S CA 0.019 58.216 58.200 -0.004 0.000 0.965 20 S CB 1.445 64.646 63.200 0.001 0.000 1.089 20 S HN 0.930 nan 8.310 nan 0.000 0.496 21 S N 0.609 116.304 115.700 -0.008 0.000 2.442 21 S HA -0.001 4.469 4.470 0.000 0.000 0.236 21 S C 1.807 176.405 174.600 -0.002 0.000 1.007 21 S CA 0.849 59.046 58.200 -0.005 0.000 0.965 21 S CB -1.283 61.914 63.200 -0.004 0.000 0.773 21 S HN 1.143 nan 8.310 nan 0.000 0.504 22 G N 0.864 109.663 108.800 -0.002 0.000 2.559 22 G HA2 0.337 4.297 3.960 0.000 0.000 0.216 22 G HA3 0.337 4.297 3.960 0.000 0.000 0.216 22 G C 1.098 175.997 174.900 -0.001 0.000 1.126 22 G CA 0.243 45.342 45.100 -0.001 0.000 0.778 22 G HN 1.448 nan 8.290 nan 0.000 0.543 23 G N -1.345 107.455 108.800 0.000 0.000 2.184 23 G HA2 -0.107 3.853 3.960 0.000 0.000 0.206 23 G HA3 -0.107 3.853 3.960 0.000 0.000 0.206 23 G C 0.398 175.299 174.900 0.003 0.000 0.995 23 G CA 0.782 45.883 45.100 0.002 0.000 0.651 23 G HN 1.382 nan 8.290 nan 0.000 0.511 24 T N -2.227 112.328 114.554 0.002 0.000 2.942 24 T HA 0.726 5.076 4.350 0.000 0.000 0.289 24 T C -0.139 174.563 174.700 0.003 0.000 1.044 24 T CA -0.266 61.834 62.100 0.001 0.000 1.023 24 T CB 2.798 71.664 68.868 -0.003 0.000 1.123 24 T HN 0.737 nan 8.240 nan 0.000 0.512 25 c N 1.067 119.668 118.600 0.002 0.000 2.712 25 c HA 0.859 5.429 4.570 0.000 0.000 0.308 25 c C 0.016 174.096 174.090 -0.017 0.000 1.201 25 c CA -0.558 55.773 56.329 0.003 0.000 1.554 25 c CB 1.710 44.230 42.510 0.017 0.000 2.117 25 c HN 1.072 nan 8.230 nan 0.000 0.480 26 T N 1.651 116.182 114.554 -0.039 0.000 2.861 26 T HA 0.347 4.697 4.350 0.000 0.000 0.287 26 T C -0.667 173.956 174.700 -0.128 0.000 1.003 26 T CA -0.278 61.780 62.100 -0.070 0.000 0.977 26 T CB 1.483 70.307 68.868 -0.073 0.000 0.996 26 T HN 0.776 nan 8.240 nan 0.000 0.448 27 Q N 2.530 122.256 119.800 -0.124 0.000 2.332 27 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 27 Q C -0.654 175.175 176.000 -0.286 0.000 0.979 27 Q CA -0.166 55.532 55.803 -0.175 0.000 0.885 27 Q CB 0.504 29.181 28.738 -0.101 0.000 1.218 27 Q HN 0.406 nan 8.270 nan 0.000 0.405 28 Q N 2.220 121.718 119.800 -0.503 0.000 2.348 28 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 28 Q C -1.103 174.650 176.000 -0.412 0.000 1.067 28 Q CA -0.496 54.917 55.803 -0.650 0.000 0.839 28 Q CB 2.350 30.179 28.738 -1.514 0.000 1.354 28 Q HN 0.623 nan 8.270 nan 0.000 0.447 29 T N 0.974 115.414 114.554 -0.189 0.000 2.815 29 T HA 0.716 5.066 4.350 0.000 0.000 0.289 29 T C -0.140 174.617 174.700 0.096 0.000 1.000 29 T CA -0.491 61.596 62.100 -0.022 0.000 0.958 29 T CB 1.364 70.224 68.868 -0.015 0.000 0.944 29 T HN 0.693 nan 8.240 nan 0.000 0.442 30 G N 1.667 110.590 108.800 0.206 0.000 3.247 30 G HA2 0.869 4.829 3.960 0.000 0.000 0.226 30 G HA3 0.869 4.829 3.960 0.000 0.000 0.226 30 G C -0.814 174.169 174.900 0.138 0.000 1.220 30 G CA -0.498 44.736 45.100 0.224 0.000 0.875 30 G HN 0.990 nan 8.290 nan 0.000 0.606 31 S N -2.402 113.356 115.700 0.097 0.000 2.636 31 S HA 0.683 5.153 4.470 0.000 0.000 0.268 31 S C -1.106 173.479 174.600 -0.025 0.000 1.159 31 S CA -0.077 58.142 58.200 0.032 0.000 0.815 31 S CB 1.135 64.356 63.200 0.035 0.000 1.130 31 S HN 1.928 nan 8.310 nan 0.000 0.471 32 V N -1.364 118.501 119.914 -0.080 0.000 2.769 32 V HA 0.997 5.118 4.120 0.000 0.000 0.312 32 V C -0.481 175.525 176.094 -0.148 0.000 1.061 32 V CA -0.745 61.491 62.300 -0.106 0.000 0.931 32 V CB 1.196 32.966 31.823 -0.089 0.000 1.010 32 V HN 1.319 nan 8.190 nan 0.000 0.433 33 V N 5.094 124.953 119.914 -0.090 0.000 2.735 33 V HA 0.619 4.739 4.120 0.000 0.000 0.310 33 V C -0.431 175.677 176.094 0.025 0.000 1.061 33 V CA -0.778 61.549 62.300 0.045 0.000 0.913 33 V CB 1.812 33.569 31.823 -0.111 0.000 1.005 33 V HN 1.063 nan 8.190 nan 0.000 0.428 34 I N 4.802 125.431 120.570 0.097 0.000 2.472 34 I HA 0.316 4.486 4.170 0.000 0.000 0.290 34 I C 0.484 176.505 176.117 -0.160 0.000 1.016 34 I CA -0.242 60.907 61.300 -0.253 0.000 1.348 34 I CB 0.946 38.622 38.000 -0.539 0.000 1.417 34 I HN 0.817 nan 8.210 nan 0.000 0.521 35 D N 5.486 125.723 120.400 -0.272 0.000 2.472 35 D HA -0.038 4.603 4.640 0.000 0.000 0.237 35 D C 0.922 177.373 176.300 0.251 0.000 1.141 35 D CA 0.496 54.550 54.000 0.090 0.000 0.875 35 D CB 1.640 42.477 40.800 0.062 0.000 1.192 35 D HN 0.746 nan 8.370 nan 0.000 0.450 36 A N 4.575 127.573 122.820 0.297 0.000 1.986 36 A HA -0.280 4.040 4.320 0.000 0.000 0.220 36 A C 1.929 179.660 177.584 0.246 0.000 1.171 36 A CA 1.684 53.882 52.037 0.268 0.000 0.640 36 A CB -0.489 18.670 19.000 0.265 0.000 0.811 36 A HN 0.729 nan 8.150 nan 0.000 0.451 37 N N -1.201 117.648 118.700 0.248 0.000 2.289 37 N HA -0.132 4.608 4.740 0.000 0.000 0.184 37 N C 1.306 176.809 175.510 -0.012 0.000 1.016 37 N CA 1.085 54.166 53.050 0.050 0.000 0.872 37 N CB -0.194 38.238 38.487 -0.091 0.000 0.973 37 N HN 0.737 nan 8.380 nan 0.000 0.433 38 W N 1.161 122.453 121.300 -0.013 0.000 2.905 38 W HA 0.118 4.779 4.660 0.000 0.000 0.251 38 W C 0.381 176.973 176.519 0.122 0.000 1.305 38 W CA -0.184 57.172 57.345 0.017 0.000 1.465 38 W CB 0.107 29.455 29.460 -0.187 0.000 1.122 38 W HN 0.014 nan 8.180 nan 0.000 0.659 39 R N -0.406 120.271 120.500 0.295 0.000 2.583 39 R HA 0.069 4.409 4.340 0.000 0.000 0.268 39 R C -0.448 176.071 176.300 0.366 0.000 1.101 39 R CA -0.684 55.612 56.100 0.328 0.000 1.180 39 R CB 0.384 30.841 30.300 0.262 0.000 1.128 39 R HN -0.232 nan 8.270 nan 0.000 0.568 40 W N 1.597 123.012 121.300 0.192 0.000 2.322 40 W HA 0.176 4.836 4.660 0.000 0.000 0.307 40 W C -0.991 175.614 176.519 0.144 0.000 1.220 40 W CA -0.271 57.177 57.345 0.172 0.000 1.210 40 W CB 0.910 30.489 29.460 0.199 0.000 1.223 40 W HN 0.298 nan 8.180 nan 0.000 0.511 41 T N 7.501 122.113 114.554 0.098 0.000 2.772 41 T HA 0.353 4.703 4.350 0.000 0.000 0.288 41 T C -0.790 173.774 174.700 -0.227 0.000 0.994 41 T CA -0.164 61.871 62.100 -0.108 0.000 0.951 41 T CB 0.476 69.403 68.868 0.097 0.000 0.933 41 T HN 0.507 nan 8.240 nan 0.000 0.447 42 H N 0.797 119.587 119.070 -0.468 0.000 2.941 42 H HA 0.820 5.376 4.556 0.000 0.000 0.344 42 H C -0.324 174.861 175.328 -0.237 0.000 1.235 42 H CA -1.244 54.560 56.048 -0.407 0.000 1.149 42 H CB 0.468 29.729 29.762 -0.834 0.000 1.885 42 H HN 0.608 nan 8.280 nan 0.000 0.558 43 A N 0.378 123.249 122.820 0.084 0.000 2.498 43 A HA 0.195 4.515 4.320 0.000 0.000 0.239 43 A C 1.560 179.180 177.584 0.059 0.000 1.068 43 A CA 0.224 52.292 52.037 0.051 0.000 0.766 43 A CB -0.490 18.550 19.000 0.067 0.000 1.003 43 A HN 1.011 nan 8.150 nan 0.000 0.497 44 T N -0.414 114.120 114.554 -0.034 0.000 2.881 44 T HA -0.176 4.174 4.350 0.000 0.000 0.270 44 T C 0.823 175.528 174.700 0.008 0.000 1.068 44 T CA 1.546 63.614 62.100 -0.053 0.000 1.131 44 T CB -0.422 68.404 68.868 -0.070 0.000 0.871 44 T HN 0.830 nan 8.240 nan 0.000 0.479 45 N N 1.000 119.714 118.700 0.024 0.000 2.204 45 N HA 0.198 4.939 4.740 0.000 0.000 0.219 45 N C -0.033 175.493 175.510 0.027 0.000 1.151 45 N CA 0.010 53.073 53.050 0.022 0.000 0.867 45 N CB 0.572 39.066 38.487 0.011 0.000 1.043 45 N HN 0.644 nan 8.380 nan 0.000 0.516 46 S N -2.290 113.433 115.700 0.038 0.000 2.661 46 S HA 0.428 4.898 4.470 0.000 0.000 0.268 46 S C -0.374 174.194 174.600 -0.053 0.000 1.162 46 S CA -0.656 57.552 58.200 0.012 0.000 0.817 46 S CB 0.726 63.943 63.200 0.029 0.000 1.141 46 S HN -0.113 nan 8.310 nan 0.000 0.477 47 S N 0.707 116.388 115.700 -0.032 0.000 2.605 47 S HA 0.242 4.712 4.470 0.000 0.000 0.217 47 S C 0.154 174.860 174.600 0.177 0.000 0.958 47 S CA -0.154 58.047 58.200 0.000 0.000 0.919 47 S CB -0.281 63.023 63.200 0.172 0.000 0.780 47 S HN 0.746 nan 8.310 nan 0.000 0.507 48 T N 4.194 118.816 114.554 0.113 0.000 2.817 48 T HA 0.119 4.469 4.350 0.000 0.000 0.295 48 T C 0.293 175.106 174.700 0.189 0.000 0.958 48 T CA -0.180 62.004 62.100 0.140 0.000 1.157 48 T CB 0.011 68.932 68.868 0.088 0.000 0.898 48 T HN 0.217 nan 8.240 nan 0.000 0.536 49 N N 1.505 120.351 118.700 0.244 0.000 2.492 49 N HA 0.096 4.836 4.740 0.000 0.000 0.260 49 N C 0.717 176.314 175.510 0.146 0.000 1.215 49 N CA -0.250 52.956 53.050 0.259 0.000 0.923 49 N CB 0.437 39.081 38.487 0.261 0.000 1.092 49 N HN 0.622 nan 8.380 nan 0.000 0.448 50 c N 0.912 119.593 118.600 0.135 0.000 2.590 50 c HA 0.172 4.742 4.570 0.000 0.000 0.272 50 c C 0.174 174.336 174.090 0.120 0.000 1.338 50 c CA -0.048 56.380 56.329 0.164 0.000 1.746 50 c CB -1.142 41.505 42.510 0.228 0.000 2.020 50 c HN 0.702 nan 8.230 nan 0.000 0.531 51 Y N 0.858 121.047 120.300 -0.185 0.000 2.421 51 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 51 Y C -1.427 174.335 175.900 -0.230 0.000 0.996 51 Y CA -0.852 56.959 58.100 -0.483 0.000 1.046 51 Y CB 1.093 39.007 38.460 -0.910 0.000 1.226 51 Y HN 0.155 nan 8.280 nan 0.000 0.445 52 D N 3.617 123.586 120.400 -0.718 0.000 2.977 52 D HA 0.530 5.170 4.640 0.000 0.000 0.220 52 D C 0.417 176.365 176.300 -0.585 0.000 1.267 52 D CA 0.833 54.569 54.000 -0.440 0.000 0.884 52 D CB 1.683 42.368 40.800 -0.192 0.000 1.667 52 D HN 0.989 nan 8.370 nan 0.000 0.536 53 G N 3.802 112.366 108.800 -0.393 0.000 2.601 53 G HA2 -0.315 3.645 3.960 0.000 0.000 0.306 53 G HA3 -0.315 3.645 3.960 0.000 0.000 0.306 53 G C 0.379 175.029 174.900 -0.418 0.000 1.172 53 G CA 0.759 45.683 45.100 -0.293 0.000 0.966 53 G HN 1.144 nan 8.290 nan 0.000 0.542 54 N N -0.021 118.463 118.700 -0.360 0.000 2.387 54 N HA 0.447 5.187 4.740 0.000 0.000 0.259 54 N C -0.117 175.352 175.510 -0.068 0.000 1.369 54 N CA 0.997 53.958 53.050 -0.149 0.000 0.867 54 N CB 0.895 39.458 38.487 0.127 0.000 1.341 54 N HN 0.877 nan 8.380 nan 0.000 0.495 55 T N -0.860 113.402 114.554 -0.486 0.000 2.906 55 T HA 0.592 4.942 4.350 0.000 0.000 0.295 55 T C -1.596 172.834 174.700 -0.450 0.000 1.061 55 T CA -0.442 61.515 62.100 -0.239 0.000 1.000 55 T CB 0.844 69.673 68.868 -0.065 0.000 1.103 55 T HN 0.195 nan 8.240 nan 0.000 0.486 56 W N 1.728 122.881 121.300 -0.246 0.000 2.436 56 W HA 0.575 5.235 4.660 0.000 0.000 0.347 56 W C 0.781 177.232 176.519 -0.113 0.000 1.136 56 W CA -0.579 56.655 57.345 -0.184 0.000 1.286 56 W CB 1.003 30.326 29.460 -0.228 0.000 1.253 56 W HN 0.586 nan 8.180 nan 0.000 0.617 57 S N 1.182 117.002 115.700 0.200 0.000 2.481 57 S HA 0.024 4.494 4.470 0.000 0.000 0.282 57 S C 1.305 175.967 174.600 0.104 0.000 1.243 57 S CA 0.140 58.408 58.200 0.114 0.000 1.078 57 S CB 0.310 63.575 63.200 0.109 0.000 0.916 57 S HN 0.524 nan 8.310 nan 0.000 0.495 58 S N 3.483 119.222 115.700 0.065 0.000 2.447 58 S HA -0.118 4.352 4.470 0.000 0.000 0.233 58 S C 1.807 176.421 174.600 0.023 0.000 1.006 58 S CA 1.215 59.438 58.200 0.038 0.000 0.957 58 S CB -0.893 62.325 63.200 0.030 0.000 0.773 58 S HN 0.910 nan 8.310 nan 0.000 0.507 59 T N 0.697 115.268 114.554 0.030 0.000 2.901 59 T HA 0.244 4.594 4.350 0.000 0.000 0.252 59 T C 1.823 176.537 174.700 0.023 0.000 1.035 59 T CA 0.468 62.581 62.100 0.022 0.000 1.142 59 T CB -0.727 68.155 68.868 0.023 0.000 0.869 59 T HN 0.342 nan 8.240 nan 0.000 0.442 60 L N 0.227 121.475 121.223 0.042 0.000 2.240 60 L HA 0.211 4.551 4.340 0.000 0.000 0.211 60 L C 0.930 177.823 176.870 0.037 0.000 1.106 60 L CA 0.306 55.174 54.840 0.047 0.000 0.793 60 L CB -0.056 42.047 42.059 0.074 0.000 0.927 60 L HN 0.384 nan 8.230 nan 0.000 0.446 61 c N 0.471 119.090 118.600 0.032 0.000 3.276 61 c HA 0.249 4.819 4.570 0.000 0.000 0.226 61 c C -0.759 173.273 174.090 -0.097 0.000 1.502 61 c CA -0.931 55.372 56.329 -0.043 0.000 1.488 61 c CB -0.026 42.463 42.510 -0.035 0.000 2.014 61 c HN 0.234 nan 8.230 nan 0.000 0.492 62 P HA -0.059 nan 4.420 nan 0.000 0.223 62 P C -0.098 177.140 177.300 -0.104 0.000 1.151 62 P CA 1.540 64.599 63.100 -0.068 0.000 0.787 62 P CB 0.395 32.071 31.700 -0.040 0.000 0.788 63 D N -3.509 116.810 120.400 -0.135 0.000 2.639 63 D HA 0.143 4.783 4.640 0.000 0.000 0.271 63 D C 0.635 176.813 176.300 -0.204 0.000 1.254 63 D CA -0.829 53.077 54.000 -0.157 0.000 0.810 63 D CB -0.187 40.554 40.800 -0.099 0.000 1.351 63 D HN -0.420 nan 8.370 nan 0.000 0.427 64 N N 0.245 118.815 118.700 -0.216 0.000 2.120 64 N HA -0.136 4.604 4.740 0.000 0.000 0.188 64 N C 1.087 176.530 175.510 -0.113 0.000 1.024 64 N CA 1.318 54.234 53.050 -0.224 0.000 0.852 64 N CB -0.177 38.194 38.487 -0.193 0.000 1.003 64 N HN 0.584 nan 8.380 nan 0.000 0.424 65 E N 0.057 120.217 120.200 -0.068 0.000 2.028 65 E HA -0.072 4.278 4.350 0.000 0.000 0.191 65 E C 1.763 178.350 176.600 -0.022 0.000 0.988 65 E CA 1.360 57.745 56.400 -0.026 0.000 0.799 65 E CB -0.193 29.497 29.700 -0.017 0.000 0.755 65 E HN 0.294 nan 8.360 nan 0.000 0.447 66 T N 0.866 115.398 114.554 -0.037 0.000 2.759 66 T HA -0.216 4.134 4.350 0.000 0.000 0.269 66 T C 2.059 176.749 174.700 -0.016 0.000 1.042 66 T CA 1.092 63.176 62.100 -0.027 0.000 1.140 66 T CB -0.537 68.311 68.868 -0.034 0.000 0.864 66 T HN 0.309 nan 8.240 nan 0.000 0.455 67 c N 1.678 120.254 118.600 -0.040 0.000 2.432 67 c HA 0.047 4.618 4.570 0.000 0.000 0.277 67 c C 3.143 177.299 174.090 0.109 0.000 1.249 67 c CA 0.833 57.158 56.329 -0.006 0.000 1.725 67 c CB -1.442 40.968 42.510 -0.167 0.000 2.028 67 c HN 0.607 nan 8.230 nan 0.000 0.477 68 A N -0.164 122.734 122.820 0.129 0.000 1.972 68 A HA -0.152 4.168 4.320 0.000 0.000 0.219 68 A C 2.088 179.686 177.584 0.022 0.000 1.169 68 A CA 2.173 54.303 52.037 0.155 0.000 0.635 68 A CB -0.568 18.511 19.000 0.132 0.000 0.810 68 A HN 0.645 nan 8.150 nan 0.000 0.446 69 K N 0.520 120.927 120.400 0.012 0.000 2.103 69 K HA -0.027 4.293 4.320 0.000 0.000 0.204 69 K C 1.312 177.900 176.600 -0.019 0.000 1.052 69 K CA 1.643 57.922 56.287 -0.013 0.000 0.945 69 K CB -0.189 32.306 32.500 -0.009 0.000 0.722 69 K HN 0.440 nan 8.250 nan 0.000 0.443 70 N N -0.675 118.025 118.700 -0.000 0.000 2.422 70 N HA 0.011 4.751 4.740 0.000 0.000 0.181 70 N C -0.300 175.203 175.510 -0.013 0.000 1.080 70 N CA 0.338 53.387 53.050 -0.001 0.000 0.893 70 N CB 0.016 38.513 38.487 0.017 0.000 0.973 70 N HN 0.115 nan 8.380 nan 0.000 0.456 71 c N 0.669 119.265 118.600 -0.006 0.000 2.470 71 c HA 0.743 5.313 4.570 0.000 0.000 0.341 71 c C 0.655 174.624 174.090 -0.202 0.000 1.190 71 c CA -1.323 54.979 56.329 -0.046 0.000 1.904 71 c CB 1.008 43.611 42.510 0.155 0.000 2.354 71 c HN 0.521 nan 8.230 nan 0.000 0.509 72 c N 0.829 119.219 118.600 -0.350 0.000 2.994 72 c HA 0.847 5.417 4.570 0.000 0.000 0.304 72 c C -0.990 172.777 174.090 -0.538 0.000 1.273 72 c CA -0.934 55.111 56.329 -0.473 0.000 1.537 72 c CB -0.194 42.024 42.510 -0.487 0.000 2.001 72 c HN 0.853 nan 8.230 nan 0.000 0.471 73 L N 2.002 122.938 121.223 -0.478 0.000 2.322 73 L HA 0.549 4.889 4.340 0.000 0.000 0.279 73 L C 0.118 176.804 176.870 -0.307 0.000 1.036 73 L CA 0.216 54.871 54.840 -0.308 0.000 0.807 73 L CB 1.047 42.994 42.059 -0.187 0.000 1.226 73 L HN 0.755 nan 8.230 nan 0.000 0.433 74 D N 0.477 120.846 120.400 -0.053 0.000 2.506 74 D HA 0.384 5.024 4.640 0.000 0.000 0.254 74 D C -0.159 176.376 176.300 0.392 0.000 1.089 74 D CA -0.297 53.784 54.000 0.134 0.000 1.050 74 D CB 2.294 43.243 40.800 0.249 0.000 1.221 74 D HN 0.572 nan 8.370 nan 0.000 0.589 75 G N -0.811 108.239 108.800 0.417 0.000 2.636 75 G HA2 0.470 4.430 3.960 0.000 0.000 0.246 75 G HA3 0.470 4.430 3.960 0.000 0.000 0.246 75 G C -0.801 174.275 174.900 0.293 0.000 1.216 75 G CA -0.036 45.278 45.100 0.356 0.000 0.854 75 G HN 0.421 nan 8.290 nan 0.000 0.572 76 A N -0.373 122.566 122.820 0.198 0.000 2.355 76 A HA 0.747 5.067 4.320 0.000 0.000 0.317 76 A C 0.186 177.854 177.584 0.139 0.000 1.094 76 A CA -0.127 52.002 52.037 0.153 0.000 0.764 76 A CB 1.629 20.487 19.000 -0.237 0.000 1.230 76 A HN 1.793 nan 8.150 nan 0.000 0.448 77 A N 1.996 124.925 122.820 0.181 0.000 2.650 77 A HA 0.514 4.834 4.320 0.000 0.000 0.320 77 A C 0.306 178.008 177.584 0.196 0.000 1.466 77 A CA -0.403 51.731 52.037 0.163 0.000 1.099 77 A CB -0.770 18.272 19.000 0.069 0.000 1.136 77 A HN 0.809 nan 8.150 nan 0.000 0.532 78 Y N 1.962 122.397 120.300 0.226 0.000 2.102 78 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 78 Y C 2.560 178.566 175.900 0.175 0.000 1.178 78 Y CA 2.693 60.932 58.100 0.232 0.000 1.146 78 Y CB -0.398 38.137 38.460 0.125 0.000 0.968 78 Y HN 0.659 nan 8.280 nan 0.000 0.504 79 A N -0.489 122.482 122.820 0.253 0.000 1.843 79 A HA -0.130 4.190 4.320 0.000 0.000 0.213 79 A C 2.416 180.049 177.584 0.082 0.000 1.202 79 A CA 1.714 53.843 52.037 0.152 0.000 0.607 79 A CB -1.186 17.886 19.000 0.118 0.000 0.847 79 A HN 0.449 nan 8.150 nan 0.000 0.445 80 S N -1.093 114.638 115.700 0.051 0.000 2.402 80 S HA -0.099 4.371 4.470 0.000 0.000 0.229 80 S C 1.702 176.255 174.600 -0.078 0.000 1.021 80 S CA 1.901 60.098 58.200 -0.005 0.000 0.974 80 S CB -0.694 62.502 63.200 -0.006 0.000 0.800 80 S HN 0.459 nan 8.310 nan 0.000 0.484 81 T N 0.119 114.580 114.554 -0.156 0.000 3.021 81 T HA 0.231 4.582 4.350 0.000 0.000 0.245 81 T C 0.772 175.161 174.700 -0.519 0.000 1.028 81 T CA 0.607 62.456 62.100 -0.417 0.000 1.139 81 T CB -0.234 68.209 68.868 -0.708 0.000 0.884 81 T HN 0.521 nan 8.240 nan 0.000 0.457 82 Y N 0.601 120.904 120.300 0.005 0.000 2.467 82 Y HA 0.447 4.997 4.550 0.000 0.000 0.250 82 Y C 1.753 177.674 175.900 0.035 0.000 1.155 82 Y CA -0.597 57.509 58.100 0.009 0.000 1.249 82 Y CB 0.000 38.410 38.460 -0.083 0.000 1.146 82 Y HN 0.284 nan 8.280 nan 0.000 0.524 83 G N 1.044 109.929 108.800 0.141 0.000 2.249 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 83 G C -0.395 174.594 174.900 0.148 0.000 1.036 83 G CA 0.387 45.562 45.100 0.126 0.000 0.824 83 G HN 0.152 nan 8.290 nan 0.000 0.504 84 V N 1.186 121.214 119.914 0.191 0.000 2.370 84 V HA 0.823 4.943 4.120 0.000 0.000 0.283 84 V C 0.584 176.786 176.094 0.180 0.000 1.023 84 V CA 0.277 62.691 62.300 0.191 0.000 0.857 84 V CB 1.618 33.595 31.823 0.257 0.000 0.985 84 V HN 0.860 nan 8.190 nan 0.000 0.443 85 T N 0.741 115.368 114.554 0.123 0.000 2.896 85 T HA 0.866 5.216 4.350 0.000 0.000 0.297 85 T C -0.422 174.321 174.700 0.072 0.000 1.108 85 T CA -0.575 61.581 62.100 0.093 0.000 1.004 85 T CB 2.259 71.174 68.868 0.080 0.000 1.159 85 T HN 0.770 nan 8.240 nan 0.000 0.499 86 T N -2.126 112.460 114.554 0.053 0.000 2.883 86 T HA 0.767 5.117 4.350 0.000 0.000 0.301 86 T C -0.856 173.872 174.700 0.047 0.000 1.158 86 T CA -0.845 61.285 62.100 0.051 0.000 1.007 86 T CB 1.810 70.701 68.868 0.038 0.000 1.186 86 T HN 0.992 nan 8.240 nan 0.000 0.499 87 S N 0.709 116.441 115.700 0.053 0.000 2.680 87 S HA 0.602 5.072 4.470 0.000 0.000 0.262 87 S C 0.818 175.450 174.600 0.053 0.000 1.138 87 S CA 0.678 58.906 58.200 0.047 0.000 1.072 87 S CB 0.068 63.294 63.200 0.043 0.000 1.097 87 S HN 2.218 nan 8.310 nan 0.000 0.468 88 G N 5.554 114.384 108.800 0.050 0.000 2.602 88 G HA2 -0.389 3.571 3.960 0.000 0.000 0.310 88 G HA3 -0.389 3.571 3.960 0.000 0.000 0.310 88 G C 0.415 175.361 174.900 0.077 0.000 1.183 88 G CA 0.919 46.051 45.100 0.055 0.000 0.979 88 G HN 1.389 nan 8.290 nan 0.000 0.545 89 N N 0.582 119.333 118.700 0.086 0.000 2.268 89 N HA 0.437 5.177 4.740 0.000 0.000 0.204 89 N C 0.398 175.982 175.510 0.124 0.000 1.124 89 N CA 1.102 54.223 53.050 0.118 0.000 0.838 89 N CB 0.911 39.469 38.487 0.119 0.000 0.994 89 N HN 0.683 nan 8.380 nan 0.000 0.489 90 S N 0.166 115.928 115.700 0.104 0.000 2.501 90 S HA 0.654 5.124 4.470 0.000 0.000 0.301 90 S C -1.301 173.364 174.600 0.109 0.000 1.096 90 S CA -0.854 57.411 58.200 0.110 0.000 1.063 90 S CB 0.570 63.820 63.200 0.084 0.000 1.042 90 S HN 0.293 nan 8.310 nan 0.000 0.494 91 L N 3.831 125.136 121.223 0.137 0.000 2.381 91 L HA 0.739 5.079 4.340 0.000 0.000 0.274 91 L C -0.922 176.025 176.870 0.129 0.000 0.988 91 L CA 0.126 55.047 54.840 0.135 0.000 0.824 91 L CB 1.984 44.141 42.059 0.164 0.000 1.263 91 L HN 0.591 nan 8.230 nan 0.000 0.410 92 S N 5.593 121.352 115.700 0.098 0.000 2.500 92 S HA 0.763 5.233 4.470 0.000 0.000 0.301 92 S C -0.695 173.961 174.600 0.093 0.000 1.092 92 S CA -0.408 57.836 58.200 0.074 0.000 1.030 92 S CB 1.346 64.580 63.200 0.057 0.000 1.031 92 S HN 0.531 nan 8.310 nan 0.000 0.483 93 I N 2.464 123.088 120.570 0.089 0.000 2.439 93 I HA 0.325 4.495 4.170 0.000 0.000 0.285 93 I C -0.922 175.272 176.117 0.127 0.000 1.021 93 I CA -0.756 60.614 61.300 0.117 0.000 1.091 93 I CB 1.798 39.880 38.000 0.137 0.000 1.242 93 I HN 0.407 nan 8.210 nan 0.000 0.439 94 D N 4.154 124.639 120.400 0.141 0.000 2.313 94 D HA 0.103 4.743 4.640 0.000 0.000 0.247 94 D C 0.546 176.997 176.300 0.252 0.000 1.094 94 D CA -0.234 53.864 54.000 0.163 0.000 0.925 94 D CB 1.657 42.533 40.800 0.127 0.000 1.188 94 D HN 0.322 nan 8.370 nan 0.000 0.430 95 F N 1.778 121.777 119.950 0.082 0.000 2.053 95 F HA -0.040 4.488 4.527 0.000 0.000 0.292 95 F C 0.502 176.376 175.800 0.123 0.000 1.125 95 F CA 0.870 58.933 58.000 0.105 0.000 1.193 95 F CB 0.111 39.156 39.000 0.074 0.000 0.996 95 F HN 0.060 nan 8.300 nan 0.000 0.470 96 V N 1.164 121.063 119.914 -0.025 0.000 2.448 96 V HA 0.361 4.481 4.120 0.000 0.000 0.295 96 V C -0.550 175.534 176.094 -0.018 0.000 1.025 96 V CA -0.602 61.612 62.300 -0.143 0.000 0.859 96 V CB 1.349 33.043 31.823 -0.216 0.000 0.988 96 V HN 0.156 nan 8.190 nan 0.000 0.431 97 T N 4.904 119.450 114.554 -0.013 0.000 2.809 97 T HA 0.411 4.761 4.350 0.000 0.000 0.284 97 T C -0.631 174.047 174.700 -0.038 0.000 0.992 97 T CA -0.566 61.529 62.100 -0.008 0.000 0.957 97 T CB 1.330 70.201 68.868 0.004 0.000 0.942 97 T HN 0.529 nan 8.240 nan 0.000 0.439 98 Q N 2.507 122.286 119.800 -0.035 0.000 2.340 98 Q HA 0.536 4.876 4.340 0.000 0.000 0.259 98 Q C 0.251 176.219 176.000 -0.053 0.000 0.964 98 Q CA -0.352 55.424 55.803 -0.045 0.000 0.900 98 Q CB 1.889 30.607 28.738 -0.033 0.000 1.228 98 Q HN 0.889 nan 8.270 nan 0.000 0.449 99 S N 0.947 116.602 115.700 -0.074 0.000 4.341 99 S HA 0.526 4.996 4.470 0.000 0.000 0.223 99 S C 1.153 175.704 174.600 -0.081 0.000 1.085 99 S CA 0.143 58.295 58.200 -0.081 0.000 1.732 99 S CB -0.115 63.016 63.200 -0.115 0.000 0.999 99 S HN 0.452 nan 8.310 nan 0.000 0.742 100 A N 0.951 123.712 122.820 -0.099 0.000 2.019 100 A HA 0.163 4.483 4.320 0.000 0.000 0.219 100 A C 1.092 178.619 177.584 -0.095 0.000 1.164 100 A CA 1.370 53.348 52.037 -0.098 0.000 0.644 100 A CB -0.915 18.012 19.000 -0.123 0.000 0.805 100 A HN 0.789 nan 8.150 nan 0.000 0.449 101 Q N -1.954 117.785 119.800 -0.102 0.000 2.615 101 Q HA 0.554 4.894 4.340 0.000 0.000 0.298 101 Q C -0.915 175.037 176.000 -0.079 0.000 1.023 101 Q CA -1.080 54.670 55.803 -0.088 0.000 0.768 101 Q CB 1.080 29.760 28.738 -0.096 0.000 1.500 101 Q HN 0.099 nan 8.270 nan 0.000 0.441 102 K N 1.039 121.402 120.400 -0.061 0.000 2.227 102 K HA 0.286 4.606 4.320 0.000 0.000 0.280 102 K C -1.277 175.303 176.600 -0.033 0.000 1.041 102 K CA -0.214 56.043 56.287 -0.050 0.000 0.905 102 K CB 0.805 33.280 32.500 -0.041 0.000 1.068 102 K HN 0.658 nan 8.250 nan 0.000 0.470 103 N N 2.535 121.223 118.700 -0.021 0.000 2.269 103 N HA 0.307 5.047 4.740 0.000 0.000 0.304 103 N C -1.892 173.661 175.510 0.072 0.000 1.072 103 N CA -0.697 52.389 53.050 0.059 0.000 0.802 103 N CB 1.847 40.373 38.487 0.065 0.000 1.348 103 N HN 0.199 nan 8.380 nan 0.000 0.484 104 V N 3.099 123.107 119.914 0.156 0.000 2.378 104 V HA 0.723 4.843 4.120 0.000 0.000 0.288 104 V C 1.076 177.403 176.094 0.388 0.000 1.016 104 V CA 0.162 62.528 62.300 0.109 0.000 0.840 104 V CB 0.262 32.113 31.823 0.047 0.000 0.994 104 V HN 1.049 nan 8.190 nan 0.000 0.431 105 G N 4.344 113.354 108.800 0.350 0.000 2.598 105 G HA2 0.255 4.215 3.960 0.000 0.000 0.269 105 G HA3 0.255 4.215 3.960 0.000 0.000 0.269 105 G C 0.053 175.112 174.900 0.265 0.000 1.289 105 G CA 0.210 45.559 45.100 0.415 0.000 0.926 105 G HN 2.243 nan 8.290 nan 0.000 0.567 106 A N -1.477 121.328 122.820 -0.024 0.000 2.549 106 A HA 0.806 5.126 4.320 0.000 0.000 0.291 106 A C -0.464 176.621 177.584 -0.831 0.000 1.034 106 A CA 0.755 52.249 52.037 -0.906 0.000 0.655 106 A CB 1.067 19.693 19.000 -0.623 0.000 1.299 106 A HN 1.694 nan 8.150 nan 0.000 0.427 107 R N 0.829 120.517 120.500 -1.353 0.000 2.476 107 R HA 0.749 5.089 4.340 0.000 0.000 0.305 107 R C -1.800 173.937 176.300 -0.937 0.000 0.965 107 R CA -0.466 55.120 56.100 -0.856 0.000 0.867 107 R CB 0.895 30.763 30.300 -0.720 0.000 1.176 107 R HN 0.693 nan 8.270 nan 0.000 0.447 108 L N 4.062 124.816 121.223 -0.782 0.000 2.341 108 L HA 0.594 4.934 4.340 0.000 0.000 0.267 108 L C -1.228 175.126 176.870 -0.859 0.000 1.009 108 L CA -1.129 53.257 54.840 -0.756 0.000 0.819 108 L CB 1.748 43.588 42.059 -0.366 0.000 1.323 108 L HN 0.530 nan 8.230 nan 0.000 0.425 109 Y N 1.175 121.340 120.300 -0.227 0.000 2.446 109 Y HA 0.515 5.065 4.550 0.000 0.000 0.345 109 Y C -0.314 175.487 175.900 -0.166 0.000 0.984 109 Y CA -1.131 56.800 58.100 -0.281 0.000 1.058 109 Y CB 1.728 39.954 38.460 -0.389 0.000 1.220 109 Y HN 0.278 nan 8.280 nan 0.000 0.455 110 L N 4.147 125.351 121.223 -0.031 0.000 2.319 110 L HA 0.455 4.795 4.340 0.000 0.000 0.280 110 L C -0.628 176.298 176.870 0.093 0.000 1.099 110 L CA -0.078 54.755 54.840 -0.011 0.000 0.828 110 L CB 0.111 42.125 42.059 -0.075 0.000 1.150 110 L HN 0.620 nan 8.230 nan 0.000 0.442 111 M N 4.155 123.800 119.600 0.075 0.000 2.528 111 M HA 0.462 4.942 4.480 0.000 0.000 0.318 111 M C 0.826 177.179 176.300 0.088 0.000 1.195 111 M CA -0.309 55.036 55.300 0.076 0.000 1.000 111 M CB 1.653 34.218 32.600 -0.058 0.000 1.615 111 M HN 0.744 nan 8.290 nan 0.000 0.469 112 A N 0.732 123.591 122.820 0.064 0.000 2.014 112 A HA 0.232 4.552 4.320 0.000 0.000 0.210 112 A C 0.774 178.388 177.584 0.050 0.000 1.188 112 A CA 0.900 52.981 52.037 0.074 0.000 0.731 112 A CB 0.153 19.176 19.000 0.039 0.000 0.858 112 A HN 0.837 nan 8.150 nan 0.000 0.464 113 S N -1.963 113.748 115.700 0.017 0.000 2.671 113 S HA 0.391 4.861 4.470 0.000 0.000 0.277 113 S C -0.669 173.937 174.600 0.011 0.000 1.165 113 S CA -0.337 57.874 58.200 0.018 0.000 0.822 113 S CB 0.743 63.946 63.200 0.005 0.000 1.150 113 S HN 0.035 nan 8.310 nan 0.000 0.479 114 D N 1.127 121.561 120.400 0.057 0.000 2.378 114 D HA 0.040 4.680 4.640 0.000 0.000 0.222 114 D C 1.280 177.632 176.300 0.087 0.000 0.980 114 D CA 1.721 55.808 54.000 0.144 0.000 0.907 114 D CB -0.090 40.803 40.800 0.155 0.000 0.899 114 D HN 0.788 nan 8.370 nan 0.000 0.527 115 T N -3.295 111.253 114.554 -0.010 0.000 3.111 115 T HA 0.143 4.493 4.350 0.000 0.000 0.284 115 T C 0.539 175.146 174.700 -0.155 0.000 0.983 115 T CA -0.371 61.696 62.100 -0.056 0.000 0.900 115 T CB 0.465 69.323 68.868 -0.016 0.000 1.132 115 T HN 0.023 nan 8.240 nan 0.000 0.531 116 T N -0.421 114.026 114.554 -0.178 0.000 2.916 116 T HA 0.671 5.021 4.350 0.000 0.000 0.305 116 T C -1.338 173.252 174.700 -0.184 0.000 1.119 116 T CA -0.780 61.190 62.100 -0.217 0.000 1.008 116 T CB 1.360 70.172 68.868 -0.094 0.000 1.129 116 T HN 0.060 nan 8.240 nan 0.000 0.480 117 Y N 1.084 121.358 120.300 -0.043 0.000 2.301 117 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 117 Y C 0.822 176.690 175.900 -0.053 0.000 1.242 117 Y CA -0.743 57.326 58.100 -0.051 0.000 1.323 117 Y CB 0.823 39.239 38.460 -0.073 0.000 1.266 117 Y HN 0.703 nan 8.280 nan 0.000 0.527 118 Q N 2.509 122.387 119.800 0.130 0.000 2.288 118 Q HA 0.187 4.527 4.340 0.000 0.000 0.258 118 Q C -1.159 174.802 176.000 -0.065 0.000 0.957 118 Q CA -0.133 55.652 55.803 -0.029 0.000 0.919 118 Q CB 0.542 29.226 28.738 -0.090 0.000 1.185 118 Q HN 0.460 nan 8.270 nan 0.000 0.408 119 E N 3.539 123.644 120.200 -0.158 0.000 2.191 119 E HA 0.362 4.712 4.350 0.000 0.000 0.278 119 E C -0.964 175.458 176.600 -0.297 0.000 0.972 119 E CA -0.376 55.965 56.400 -0.098 0.000 0.804 119 E CB 0.965 30.631 29.700 -0.056 0.000 1.110 119 E HN 0.501 nan 8.360 nan 0.000 0.394 120 F N 0.113 119.938 119.950 -0.209 0.000 2.520 120 F HA 0.258 4.785 4.527 0.000 0.000 0.322 120 F C 0.563 176.181 175.800 -0.304 0.000 1.103 120 F CA -0.688 57.077 58.000 -0.391 0.000 0.926 120 F CB 1.971 40.541 39.000 -0.717 0.000 1.154 120 F HN 0.018 nan 8.300 nan 0.000 0.453 121 T N 4.942 119.518 114.554 0.037 0.000 2.832 121 T HA 0.316 4.666 4.350 0.000 0.000 0.313 121 T C 1.418 176.171 174.700 0.089 0.000 1.035 121 T CA -0.306 61.808 62.100 0.023 0.000 0.950 121 T CB 0.356 69.265 68.868 0.068 0.000 0.984 121 T HN 0.503 nan 8.240 nan 0.000 0.486 122 L N 2.467 123.578 121.223 -0.187 0.000 2.109 122 L HA 0.118 4.458 4.340 0.000 0.000 0.207 122 L C 1.110 177.896 176.870 -0.139 0.000 1.086 122 L CA 0.366 55.014 54.840 -0.320 0.000 0.760 122 L CB -0.239 41.175 42.059 -1.075 0.000 0.910 122 L HN 0.446 nan 8.230 nan 0.000 0.437 123 L N 1.177 122.345 121.223 -0.092 0.000 2.559 123 L HA 0.159 4.499 4.340 0.000 0.000 0.274 123 L C 1.123 178.043 176.870 0.085 0.000 1.205 123 L CA 1.312 56.177 54.840 0.043 0.000 0.907 123 L CB 0.300 42.369 42.059 0.017 0.000 1.153 123 L HN 0.349 nan 8.230 nan 0.000 0.490 124 G N 2.451 111.330 108.800 0.131 0.000 2.199 124 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 124 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 124 G C 0.461 175.408 174.900 0.078 0.000 0.982 124 G CA 0.261 45.417 45.100 0.093 0.000 0.632 124 G HN 0.663 nan 8.290 nan 0.000 0.529 125 N N 0.453 119.220 118.700 0.111 0.000 2.619 125 N HA 0.618 5.358 4.740 0.000 0.000 0.294 125 N C -0.355 175.272 175.510 0.196 0.000 1.279 125 N CA -0.004 53.063 53.050 0.029 0.000 0.867 125 N CB 1.389 39.775 38.487 -0.168 0.000 1.329 125 N HN 0.716 nan 8.380 nan 0.000 0.557 126 E N -0.578 119.689 120.200 0.111 0.000 2.343 126 E HA 0.522 4.872 4.350 0.000 0.000 0.270 126 E C -1.639 175.182 176.600 0.369 0.000 0.895 126 E CA -0.746 55.811 56.400 0.261 0.000 0.767 126 E CB 2.196 31.971 29.700 0.125 0.000 1.248 126 E HN 0.348 nan 8.360 nan 0.000 0.440 127 F N 1.542 121.679 119.950 0.311 0.000 2.493 127 F HA 0.504 5.031 4.527 0.000 0.000 0.329 127 F C -0.914 175.035 175.800 0.248 0.000 1.126 127 F CA -0.454 57.760 58.000 0.357 0.000 0.937 127 F CB 2.158 41.390 39.000 0.387 0.000 1.146 127 F HN 0.511 nan 8.300 nan 0.000 0.442 128 S N 6.396 121.950 115.700 -0.244 0.000 2.513 128 S HA 0.883 5.354 4.470 0.000 0.000 0.299 128 S C -1.295 173.197 174.600 -0.179 0.000 1.087 128 S CA -0.345 57.756 58.200 -0.165 0.000 1.012 128 S CB 0.916 64.032 63.200 -0.139 0.000 1.044 128 S HN 0.663 nan 8.310 nan 0.000 0.485 129 F N 0.564 120.384 119.950 -0.217 0.000 2.693 129 F HA 0.698 5.225 4.527 0.000 0.000 0.309 129 F C -1.548 174.209 175.800 -0.072 0.000 1.129 129 F CA -1.123 56.796 58.000 -0.135 0.000 0.948 129 F CB 0.511 39.483 39.000 -0.046 0.000 1.315 129 F HN 0.307 nan 8.300 nan 0.000 0.447 130 D N 1.356 121.770 120.400 0.023 0.000 2.181 130 D HA 0.635 5.275 4.640 0.000 0.000 0.248 130 D C -1.162 175.201 176.300 0.104 0.000 1.020 130 D CA -0.316 53.646 54.000 -0.063 0.000 0.891 130 D CB 2.396 43.201 40.800 0.009 0.000 1.187 130 D HN 0.665 nan 8.370 nan 0.000 0.443 131 V N 1.206 121.103 119.914 -0.028 0.000 2.932 131 V HA 0.342 4.462 4.120 0.000 0.000 0.307 131 V C -1.854 174.230 176.094 -0.017 0.000 1.147 131 V CA -0.698 61.623 62.300 0.034 0.000 0.951 131 V CB 2.451 34.323 31.823 0.081 0.000 1.031 131 V HN 0.458 nan 8.190 nan 0.000 0.426 132 D N 4.041 124.413 120.400 -0.046 0.000 2.453 132 D HA 0.349 4.989 4.640 0.000 0.000 0.238 132 D C 0.372 176.651 176.300 -0.036 0.000 1.088 132 D CA -0.010 53.970 54.000 -0.034 0.000 0.854 132 D CB 1.949 42.725 40.800 -0.040 0.000 1.076 132 D HN 0.581 nan 8.370 nan 0.000 0.533 133 V N 1.787 121.711 119.914 0.018 0.000 3.483 133 V HA 0.098 4.218 4.120 0.000 0.000 0.301 133 V C 1.758 177.829 176.094 -0.038 0.000 1.389 133 V CA 0.628 62.947 62.300 0.032 0.000 1.101 133 V CB -0.298 31.632 31.823 0.178 0.000 0.971 133 V HN 0.449 nan 8.190 nan 0.000 0.434 134 S N 0.625 116.290 115.700 -0.058 0.000 2.400 134 S HA -0.209 4.261 4.470 0.000 0.000 0.232 134 S C 1.561 176.115 174.600 -0.076 0.000 1.025 134 S CA 1.412 59.565 58.200 -0.080 0.000 0.993 134 S CB -0.542 62.618 63.200 -0.067 0.000 0.808 134 S HN 0.634 nan 8.310 nan 0.000 0.478 135 Q N 0.833 120.594 119.800 -0.065 0.000 2.212 135 Q HA 0.431 4.771 4.340 0.000 0.000 0.213 135 Q C -0.579 175.367 176.000 -0.090 0.000 0.874 135 Q CA 0.111 55.876 55.803 -0.063 0.000 0.965 135 Q CB 0.065 28.780 28.738 -0.038 0.000 1.074 135 Q HN 0.595 nan 8.270 nan 0.000 0.473 136 L N 2.111 123.268 121.223 -0.110 0.000 2.324 136 L HA 0.408 4.748 4.340 0.000 0.000 0.274 136 L C -2.395 174.371 176.870 -0.173 0.000 1.012 136 L CA -1.748 52.999 54.840 -0.156 0.000 0.859 136 L CB 1.477 43.456 42.059 -0.132 0.000 1.224 136 L HN -0.120 nan 8.230 nan 0.000 0.429 137 P HA 0.208 nan 4.420 nan 0.000 0.282 137 P C -0.391 176.778 177.300 -0.218 0.000 1.287 137 P CA -0.772 62.221 63.100 -0.179 0.000 0.792 137 P CB 0.589 32.200 31.700 -0.148 0.000 1.163 138 c N 0.173 118.654 118.600 -0.198 0.000 2.550 138 c HA 0.333 4.903 4.570 0.000 0.000 0.406 138 c C 1.948 175.889 174.090 -0.248 0.000 1.366 138 c CA 2.117 58.312 56.329 -0.224 0.000 1.712 138 c CB -1.572 40.829 42.510 -0.182 0.000 2.613 138 c HN 0.987 nan 8.230 nan 0.000 0.608 139 G N 1.955 110.573 108.800 -0.302 0.000 2.195 139 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 139 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 139 G C -0.365 174.313 174.900 -0.369 0.000 0.984 139 G CA 0.125 45.042 45.100 -0.305 0.000 0.633 139 G HN 0.547 nan 8.290 nan 0.000 0.525 140 L N 0.404 121.377 121.223 -0.416 0.000 2.334 140 L HA 0.792 5.132 4.340 0.000 0.000 0.270 140 L C 0.011 176.591 176.870 -0.484 0.000 1.018 140 L CA -1.082 53.468 54.840 -0.483 0.000 0.811 140 L CB 1.831 43.565 42.059 -0.541 0.000 1.271 140 L HN 0.169 nan 8.230 nan 0.000 0.443 141 N N 0.376 118.769 118.700 -0.512 0.000 2.533 141 N HA 0.415 5.156 4.740 0.000 0.000 0.289 141 N C -0.860 174.590 175.510 -0.100 0.000 1.103 141 N CA -0.348 52.431 53.050 -0.452 0.000 0.877 141 N CB 1.938 39.868 38.487 -0.928 0.000 1.419 141 N HN 0.664 nan 8.380 nan 0.000 0.517 142 G N 1.674 110.524 108.800 0.084 0.000 2.404 142 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 142 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 142 G C -0.554 174.716 174.900 0.618 0.000 1.074 142 G CA -0.374 44.927 45.100 0.335 0.000 0.989 142 G HN 0.618 nan 8.290 nan 0.000 0.430 143 A N 2.789 126.026 122.820 0.694 0.000 2.337 143 A HA 0.825 5.145 4.320 0.000 0.000 0.329 143 A C -0.819 177.027 177.584 0.436 0.000 1.146 143 A CA -0.719 51.712 52.037 0.657 0.000 0.800 143 A CB 1.656 21.048 19.000 0.654 0.000 1.220 143 A HN 0.954 nan 8.150 nan 0.000 0.472 144 L N 3.036 124.436 121.223 0.295 0.000 2.406 144 L HA 0.798 5.138 4.340 0.000 0.000 0.272 144 L C -1.458 175.428 176.870 0.027 0.000 0.980 144 L CA -0.608 54.068 54.840 -0.273 0.000 0.831 144 L CB 1.409 42.937 42.059 -0.885 0.000 1.253 144 L HN 0.923 nan 8.230 nan 0.000 0.406 145 Y N 2.172 122.248 120.300 -0.372 0.000 2.764 145 Y HA 0.706 5.256 4.550 0.000 0.000 0.331 145 Y C -1.972 173.625 175.900 -0.504 0.000 1.280 145 Y CA -1.813 56.152 58.100 -0.224 0.000 1.065 145 Y CB 0.898 39.376 38.460 0.031 0.000 1.319 145 Y HN 0.285 nan 8.280 nan 0.000 0.453 146 F N 1.178 121.115 119.950 -0.022 0.000 2.546 146 F HA 0.763 5.290 4.527 0.000 0.000 0.320 146 F C -0.326 175.479 175.800 0.009 0.000 1.076 146 F CA -1.015 56.889 58.000 -0.159 0.000 0.928 146 F CB 2.475 41.333 39.000 -0.237 0.000 1.189 146 F HN 0.571 nan 8.300 nan 0.000 0.465 147 V N -1.352 118.613 119.914 0.085 0.000 2.925 147 V HA 0.556 4.676 4.120 0.000 0.000 0.311 147 V C -0.457 175.613 176.094 -0.040 0.000 1.104 147 V CA -0.994 61.327 62.300 0.035 0.000 0.954 147 V CB 1.608 33.405 31.823 -0.044 0.000 1.022 147 V HN 0.630 nan 8.190 nan 0.000 0.427 148 S N 4.506 120.175 115.700 -0.052 0.000 4.183 148 S HA 0.438 4.908 4.470 0.000 0.000 0.195 148 S C -0.005 174.543 174.600 -0.088 0.000 1.421 148 S CA -0.190 57.968 58.200 -0.070 0.000 0.920 148 S CB -0.951 62.209 63.200 -0.067 0.000 1.525 148 S HN 0.664 nan 8.310 nan 0.000 0.447 149 M N 1.531 121.062 119.600 -0.116 0.000 2.359 149 M HA 0.300 4.780 4.480 0.000 0.000 0.322 149 M C -0.103 176.176 176.300 -0.035 0.000 1.166 149 M CA -0.767 54.464 55.300 -0.116 0.000 1.067 149 M CB 0.637 33.086 32.600 -0.251 0.000 1.523 149 M HN 0.150 nan 8.290 nan 0.000 0.467 150 D N 0.970 121.382 120.400 0.019 0.000 2.372 150 D HA 0.179 4.819 4.640 0.000 0.000 0.243 150 D C 0.617 176.995 176.300 0.130 0.000 1.121 150 D CA 0.068 54.098 54.000 0.051 0.000 0.898 150 D CB 1.309 42.138 40.800 0.049 0.000 1.202 150 D HN 0.715 nan 8.370 nan 0.000 0.428 151 A N 2.239 125.113 122.820 0.089 0.000 2.019 151 A HA -0.183 4.137 4.320 0.000 0.000 0.219 151 A C 1.263 178.851 177.584 0.006 0.000 1.164 151 A CA 1.390 53.491 52.037 0.108 0.000 0.644 151 A CB -0.177 18.843 19.000 0.033 0.000 0.805 151 A HN 0.590 nan 8.150 nan 0.000 0.449 152 D N -2.505 117.886 120.400 -0.015 0.000 2.340 152 D HA 0.288 4.928 4.640 0.000 0.000 0.217 152 D C 1.103 177.362 176.300 -0.070 0.000 1.081 152 D CA 0.661 54.610 54.000 -0.086 0.000 0.842 152 D CB -0.636 40.135 40.800 -0.048 0.000 0.934 152 D HN 0.679 nan 8.370 nan 0.000 0.511 153 G N -0.249 108.581 108.800 0.049 0.000 2.155 153 G HA2 -0.143 3.817 3.960 0.000 0.000 0.257 153 G HA3 -0.143 3.817 3.960 0.000 0.000 0.257 153 G C 1.164 176.146 174.900 0.137 0.000 0.983 153 G CA 0.452 45.651 45.100 0.165 0.000 0.676 153 G HN 1.417 nan 8.290 nan 0.000 0.528 154 G N -2.668 106.198 108.800 0.110 0.000 2.179 154 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 154 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 154 G C 1.313 176.285 174.900 0.120 0.000 0.990 154 G CA 1.027 46.222 45.100 0.159 0.000 0.646 154 G HN 1.400 nan 8.290 nan 0.000 0.517 155 V N 2.124 122.071 119.914 0.055 0.000 2.287 155 V HA -0.222 3.898 4.120 0.000 0.000 0.248 155 V C 3.125 179.204 176.094 -0.025 0.000 1.053 155 V CA 3.379 65.693 62.300 0.023 0.000 1.027 155 V CB -0.804 31.018 31.823 -0.000 0.000 0.646 155 V HN 1.094 nan 8.190 nan 0.000 0.447 156 S N 0.178 115.845 115.700 -0.055 0.000 2.399 156 S HA -0.231 4.239 4.470 0.000 0.000 0.231 156 S C 1.888 176.384 174.600 -0.173 0.000 1.022 156 S CA 1.540 59.686 58.200 -0.090 0.000 0.983 156 S CB -0.393 62.760 63.200 -0.079 0.000 0.803 156 S HN 0.673 nan 8.310 nan 0.000 0.480 157 K N -0.298 119.928 120.400 -0.290 0.000 2.243 157 K HA 0.118 4.438 4.320 0.000 0.000 0.201 157 K C -0.526 175.514 176.600 -0.933 0.000 1.051 157 K CA 0.597 56.495 56.287 -0.649 0.000 0.970 157 K CB 0.070 32.041 32.500 -0.882 0.000 0.755 157 K HN 0.476 nan 8.250 nan 0.000 0.465 158 Y N -0.161 120.135 120.300 -0.007 0.000 2.681 158 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 158 Y C -2.267 173.626 175.900 -0.011 0.000 1.029 158 Y CA -2.790 55.307 58.100 -0.005 0.000 1.279 158 Y CB 1.280 39.743 38.460 0.005 0.000 1.096 158 Y HN -0.064 nan 8.280 nan 0.000 0.580 159 P HA -0.185 nan 4.420 nan 0.000 0.220 159 P C 1.490 178.808 177.300 0.031 0.000 1.144 159 P CA 2.030 65.145 63.100 0.026 0.000 0.800 159 P CB 0.168 31.871 31.700 0.005 0.000 0.772 160 T N -5.239 109.350 114.554 0.059 0.000 3.113 160 T HA -0.060 4.290 4.350 0.000 0.000 0.263 160 T C 0.801 175.500 174.700 -0.002 0.000 1.143 160 T CA 0.202 62.318 62.100 0.027 0.000 1.090 160 T CB -0.867 68.026 68.868 0.040 0.000 0.922 160 T HN -0.010 nan 8.240 nan 0.000 0.521 161 N N 2.110 120.824 118.700 0.024 0.000 2.546 161 N HA 0.194 4.934 4.740 0.000 0.000 0.238 161 N C 0.697 176.193 175.510 -0.023 0.000 0.984 161 N CA -0.231 52.811 53.050 -0.014 0.000 0.935 161 N CB 1.441 39.956 38.487 0.047 0.000 1.122 161 N HN 0.286 nan 8.380 nan 0.000 0.510 162 T N -0.324 114.190 114.554 -0.067 0.000 3.054 162 T HA 0.300 4.650 4.350 0.000 0.000 0.255 162 T C 1.413 176.076 174.700 -0.063 0.000 1.035 162 T CA 0.293 62.359 62.100 -0.057 0.000 0.941 162 T CB 0.233 69.061 68.868 -0.067 0.000 1.026 162 T HN 0.287 nan 8.240 nan 0.000 0.533 163 A N 1.827 124.590 122.820 -0.095 0.000 1.874 163 A HA 0.558 4.878 4.320 0.000 0.000 0.214 163 A C 1.865 179.515 177.584 0.111 0.000 1.189 163 A CA 0.994 52.984 52.037 -0.077 0.000 0.615 163 A CB -1.353 17.537 19.000 -0.184 0.000 0.830 163 A HN 1.358 nan 8.150 nan 0.000 0.443 164 G N -1.897 106.941 108.800 0.063 0.000 2.645 164 G HA2 0.066 4.026 3.960 0.000 0.000 0.246 164 G HA3 0.066 4.026 3.960 0.000 0.000 0.246 164 G C 1.117 176.037 174.900 0.033 0.000 1.322 164 G CA 0.936 46.063 45.100 0.045 0.000 0.898 164 G HN 1.513 nan 8.290 nan 0.000 0.573 165 A N -0.474 122.237 122.820 -0.182 0.000 1.972 165 A HA -0.009 4.311 4.320 0.000 0.000 0.219 165 A C 2.248 179.692 177.584 -0.234 0.000 1.169 165 A CA 2.654 54.365 52.037 -0.544 0.000 0.635 165 A CB -0.449 17.780 19.000 -1.285 0.000 0.810 165 A HN 1.096 nan 8.150 nan 0.000 0.446 166 K N -1.825 118.529 120.400 -0.075 0.000 2.211 166 K HA -0.162 4.158 4.320 0.000 0.000 0.204 166 K C 0.232 176.758 176.600 -0.123 0.000 1.047 166 K CA 1.449 57.733 56.287 -0.005 0.000 0.935 166 K CB -0.203 32.334 32.500 0.062 0.000 0.728 166 K HN 0.589 nan 8.250 nan 0.000 0.452 167 Y N -0.493 119.887 120.300 0.133 0.000 2.696 167 Y HA 0.276 4.826 4.550 0.000 0.000 0.260 167 Y C 0.693 176.704 175.900 0.185 0.000 1.165 167 Y CA -0.084 58.108 58.100 0.153 0.000 1.189 167 Y CB 1.182 39.686 38.460 0.074 0.000 1.180 167 Y HN 0.188 nan 8.280 nan 0.000 0.538 168 G N 1.596 110.588 108.800 0.320 0.000 2.273 168 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 168 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 168 G C 0.335 175.508 174.900 0.454 0.000 1.047 168 G CA 0.574 45.964 45.100 0.484 0.000 0.869 168 G HN 0.460 nan 8.290 nan 0.000 0.502 169 T N -3.547 111.218 114.554 0.352 0.000 2.862 169 T HA 0.694 5.044 4.350 0.000 0.000 0.276 169 T C 1.622 176.485 174.700 0.272 0.000 0.974 169 T CA 0.595 62.859 62.100 0.274 0.000 0.966 169 T CB 1.870 70.842 68.868 0.173 0.000 1.072 169 T HN 2.063 nan 8.240 nan 0.000 0.538 170 G N -0.442 108.484 108.800 0.210 0.000 2.143 170 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 170 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 170 G C -0.139 174.811 174.900 0.082 0.000 0.981 170 G CA 0.210 45.400 45.100 0.151 0.000 0.665 170 G HN 1.116 nan 8.290 nan 0.000 0.528 171 Y N 1.178 121.470 120.300 -0.013 0.000 2.550 171 Y HA 0.352 4.903 4.550 0.000 0.000 0.343 171 Y C 0.996 176.888 175.900 -0.013 0.000 1.245 171 Y CA 0.127 58.189 58.100 -0.065 0.000 1.462 171 Y CB 0.470 38.987 38.460 0.094 0.000 1.340 171 Y HN 1.031 nan 8.280 nan 0.000 0.604 172 c N 3.695 121.707 118.600 -0.980 0.000 3.302 172 c HA 0.776 5.346 4.570 0.000 0.000 0.347 172 c C -1.543 172.035 174.090 -0.854 0.000 1.218 172 c CA -0.572 55.343 56.329 -0.689 0.000 1.234 172 c CB 0.982 43.312 42.510 -0.300 0.000 1.551 172 c HN 1.029 nan 8.230 nan 0.000 0.501 173 D N -0.191 119.934 120.400 -0.459 0.000 2.768 173 D HA 0.450 5.090 4.640 0.000 0.000 0.327 173 D C 0.563 176.784 176.300 -0.132 0.000 1.302 173 D CA 0.225 54.075 54.000 -0.250 0.000 0.897 173 D CB 0.682 41.392 40.800 -0.151 0.000 1.420 173 D HN 1.021 nan 8.370 nan 0.000 0.494 174 S N -1.324 114.306 115.700 -0.115 0.000 2.595 174 S HA -0.128 4.342 4.470 0.000 0.000 0.235 174 S C 0.872 175.424 174.600 -0.080 0.000 0.974 174 S CA 0.540 58.698 58.200 -0.070 0.000 0.942 174 S CB -0.404 62.761 63.200 -0.059 0.000 0.766 174 S HN 0.422 nan 8.310 nan 0.000 0.536 175 Q N -0.097 119.637 119.800 -0.110 0.000 2.392 175 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 175 Q C 0.609 176.605 176.000 -0.006 0.000 0.917 175 Q CA 0.088 55.835 55.803 -0.094 0.000 0.939 175 Q CB -0.578 28.075 28.738 -0.143 0.000 1.063 175 Q HN 0.677 nan 8.270 nan 0.000 0.516 176 c N 2.507 121.103 118.600 -0.008 0.000 4.056 176 c HA -0.110 4.460 4.570 0.000 0.000 0.302 176 c C -2.065 172.067 174.090 0.070 0.000 1.356 176 c CA -0.848 55.487 56.329 0.009 0.000 2.074 176 c CB -2.101 40.416 42.510 0.011 0.000 1.328 176 c HN 0.336 nan 8.230 nan 0.000 0.684 177 P HA 0.013 nan 4.420 nan 0.000 0.260 177 P C 0.496 177.716 177.300 -0.134 0.000 1.172 177 P CA 1.038 64.191 63.100 0.088 0.000 0.760 177 P CB 0.414 32.209 31.700 0.158 0.000 0.773 178 R N 2.028 122.273 120.500 -0.425 0.000 2.397 178 R HA 0.034 4.374 4.340 0.000 0.000 0.241 178 R C 1.355 177.423 176.300 -0.386 0.000 0.914 178 R CA 0.138 56.064 56.100 -0.291 0.000 1.071 178 R CB 0.141 30.336 30.300 -0.174 0.000 1.116 178 R HN 0.559 nan 8.270 nan 0.000 0.524 179 D N 0.602 120.618 120.400 -0.639 0.000 2.355 179 D HA -0.064 4.576 4.640 0.000 0.000 0.218 179 D C 0.422 176.705 176.300 -0.028 0.000 1.004 179 D CA 0.119 53.888 54.000 -0.385 0.000 0.880 179 D CB 0.177 40.687 40.800 -0.483 0.000 0.911 179 D HN 0.136 nan 8.370 nan 0.000 0.528 180 L N 1.017 122.238 121.223 -0.003 0.000 2.455 180 L HA 0.098 4.438 4.340 0.000 0.000 0.272 180 L C 1.629 178.579 176.870 0.133 0.000 1.174 180 L CA -0.191 54.703 54.840 0.089 0.000 0.869 180 L CB 0.756 42.891 42.059 0.127 0.000 1.130 180 L HN -0.234 nan 8.230 nan 0.000 0.474 181 K N 2.571 122.990 120.400 0.032 0.000 2.228 181 K HA 0.097 4.418 4.320 0.000 0.000 0.202 181 K C -0.449 175.931 176.600 -0.366 0.000 1.051 181 K CA 0.968 57.180 56.287 -0.125 0.000 0.960 181 K CB 0.150 32.395 32.500 -0.425 0.000 0.743 181 K HN 0.243 nan 8.250 nan 0.000 0.458 182 F N 0.543 120.562 119.950 0.115 0.000 2.557 182 F HA 0.456 4.983 4.527 0.000 0.000 0.316 182 F C -0.511 175.320 175.800 0.052 0.000 1.141 182 F CA -0.913 57.128 58.000 0.069 0.000 0.922 182 F CB 1.508 40.543 39.000 0.059 0.000 1.194 182 F HN -0.264 nan 8.300 nan 0.000 0.443 183 I N 2.677 123.350 120.570 0.171 0.000 2.569 183 I HA 0.277 4.447 4.170 0.000 0.000 0.290 183 I C -0.310 175.758 176.117 -0.082 0.000 1.088 183 I CA -0.894 60.439 61.300 0.055 0.000 1.047 183 I CB 2.008 40.030 38.000 0.036 0.000 1.237 183 I HN 0.678 nan 8.210 nan 0.000 0.421 184 N N 4.201 122.753 118.700 -0.246 0.000 2.727 184 N HA -0.216 4.525 4.740 0.000 0.000 0.249 184 N C 0.922 176.181 175.510 -0.419 0.000 1.048 184 N CA 0.536 53.124 53.050 -0.769 0.000 0.714 184 N CB -0.595 37.205 38.487 -1.145 0.000 0.959 184 N HN 1.207 nan 8.380 nan 0.000 0.544 185 G N -0.647 108.116 108.800 -0.062 0.000 2.166 185 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 185 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 185 G C -0.132 174.810 174.900 0.071 0.000 0.986 185 G CA 0.991 46.119 45.100 0.047 0.000 0.683 185 G HN 0.578 nan 8.290 nan 0.000 0.527 186 Q N -0.732 119.124 119.800 0.093 0.000 2.413 186 Q HA 0.744 5.084 4.340 0.000 0.000 0.276 186 Q C 0.313 176.412 176.000 0.164 0.000 1.099 186 Q CA -0.440 55.428 55.803 0.108 0.000 0.814 186 Q CB 2.095 30.854 28.738 0.033 0.000 1.379 186 Q HN 0.637 nan 8.270 nan 0.000 0.436 187 A N 1.095 123.913 122.820 -0.002 0.000 2.292 187 A HA 0.216 4.536 4.320 0.000 0.000 0.265 187 A C 0.232 177.544 177.584 -0.453 0.000 1.133 187 A CA -0.039 51.705 52.037 -0.487 0.000 0.807 187 A CB 0.131 18.654 19.000 -0.795 0.000 1.102 187 A HN 0.748 nan 8.150 nan 0.000 0.502 188 N N -0.714 117.620 118.700 -0.610 0.000 2.416 188 N HA 0.106 4.846 4.740 0.000 0.000 0.267 188 N C 0.519 175.794 175.510 -0.391 0.000 1.294 188 N CA 0.322 53.187 53.050 -0.308 0.000 0.891 188 N CB 0.526 39.023 38.487 0.016 0.000 1.238 188 N HN 0.323 nan 8.380 nan 0.000 0.508 189 V N -0.178 119.149 119.914 -0.977 0.000 2.548 189 V HA 0.074 4.194 4.120 0.000 0.000 0.249 189 V C 0.378 176.250 176.094 -0.370 0.000 1.055 189 V CA 1.140 62.779 62.300 -1.101 0.000 1.065 189 V CB -0.196 30.725 31.823 -1.504 0.000 0.681 189 V HN 0.307 nan 8.190 nan 0.000 0.462 190 E N 0.225 120.228 120.200 -0.328 0.000 2.351 190 E HA 0.369 4.719 4.350 0.000 0.000 0.266 190 E C 1.088 177.625 176.600 -0.106 0.000 1.031 190 E CA 0.607 56.889 56.400 -0.197 0.000 0.911 190 E CB 0.346 29.904 29.700 -0.237 0.000 0.986 190 E HN 0.583 nan 8.360 nan 0.000 0.446 191 G N 3.674 112.458 108.800 -0.027 0.000 2.162 191 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 191 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 191 G C -0.162 174.781 174.900 0.073 0.000 0.976 191 G CA -0.233 44.870 45.100 0.005 0.000 0.655 191 G HN 0.663 nan 8.290 nan 0.000 0.533 192 W N 1.633 122.904 121.300 -0.048 0.000 2.264 192 W HA 0.493 5.153 4.660 0.000 0.000 0.331 192 W C -0.591 175.969 176.519 0.067 0.000 1.364 192 W CA 0.505 57.877 57.345 0.044 0.000 1.253 192 W CB 0.602 30.154 29.460 0.153 0.000 1.215 192 W HN 0.127 nan 8.180 nan 0.000 0.561 193 E N 8.060 128.014 120.200 -0.409 0.000 2.216 193 E HA 0.276 4.626 4.350 0.000 0.000 0.260 193 E C -2.179 174.186 176.600 -0.391 0.000 0.880 193 E CA -2.033 54.221 56.400 -0.243 0.000 0.765 193 E CB 1.838 31.441 29.700 -0.161 0.000 1.174 193 E HN 0.226 nan 8.360 nan 0.000 0.417 194 P HA 0.014 nan 4.420 nan 0.000 0.269 194 P C -0.202 177.056 177.300 -0.071 0.000 1.209 194 P CA -0.142 62.952 63.100 -0.009 0.000 0.776 194 P CB 0.717 32.482 31.700 0.108 0.000 0.876 195 S N 1.672 117.336 115.700 -0.060 0.000 2.549 195 S HA 0.064 4.534 4.470 0.000 0.000 0.279 195 S C 1.608 176.187 174.600 -0.035 0.000 1.321 195 S CA -0.287 57.874 58.200 -0.065 0.000 1.054 195 S CB 0.095 63.250 63.200 -0.075 0.000 0.899 195 S HN 0.396 nan 8.310 nan 0.000 0.497 196 S N 2.445 118.123 115.700 -0.037 0.000 2.453 196 S HA -0.094 4.376 4.470 0.000 0.000 0.231 196 S C 1.364 175.965 174.600 0.003 0.000 1.005 196 S CA 1.052 59.243 58.200 -0.016 0.000 0.949 196 S CB -0.232 62.957 63.200 -0.019 0.000 0.774 196 S HN 0.887 nan 8.310 nan 0.000 0.510 197 N N 0.253 118.961 118.700 0.013 0.000 2.171 197 N HA 0.137 4.877 4.740 0.000 0.000 0.212 197 N C -0.511 175.101 175.510 0.170 0.000 1.184 197 N CA -0.205 52.896 53.050 0.086 0.000 0.888 197 N CB 0.038 38.584 38.487 0.099 0.000 1.038 197 N HN 0.041 nan 8.380 nan 0.000 0.517 198 N N 0.476 119.195 118.700 0.033 0.000 2.519 198 N HA 0.374 5.114 4.740 0.000 0.000 0.286 198 N C -0.156 175.316 175.510 -0.064 0.000 1.079 198 N CA -0.259 52.736 53.050 -0.092 0.000 0.878 198 N CB 1.936 40.154 38.487 -0.448 0.000 1.375 198 N HN 0.120 nan 8.380 nan 0.000 0.514 199 A N 3.099 125.900 122.820 -0.032 0.000 2.216 199 A HA -0.037 4.283 4.320 0.000 0.000 0.214 199 A C 1.046 178.604 177.584 -0.043 0.000 1.160 199 A CA 0.914 52.934 52.037 -0.029 0.000 0.725 199 A CB -0.062 18.925 19.000 -0.021 0.000 0.784 199 A HN 0.703 nan 8.150 nan 0.000 0.472 200 N N -0.617 118.050 118.700 -0.055 0.000 2.184 200 N HA 0.043 4.783 4.740 0.000 0.000 0.206 200 N C 0.288 175.847 175.510 0.081 0.000 1.151 200 N CA 0.989 54.030 53.050 -0.015 0.000 0.878 200 N CB 0.776 39.229 38.487 -0.057 0.000 1.014 200 N HN 0.628 nan 8.380 nan 0.000 0.512 201 T N -2.755 111.830 114.554 0.053 0.000 2.864 201 T HA 0.856 5.206 4.350 0.000 0.000 0.289 201 T C 0.181 174.979 174.700 0.164 0.000 1.082 201 T CA -0.794 61.383 62.100 0.127 0.000 1.009 201 T CB 2.675 71.515 68.868 -0.046 0.000 1.234 201 T HN 0.025 nan 8.240 nan 0.000 0.526 202 G N -0.510 108.304 108.800 0.023 0.000 2.619 202 G HA2 0.632 4.592 3.960 0.000 0.000 0.305 202 G HA3 0.632 4.592 3.960 0.000 0.000 0.305 202 G C -1.985 172.312 174.900 -1.004 0.000 1.330 202 G CA -0.974 43.774 45.100 -0.587 0.000 0.789 202 G HN 0.911 nan 8.290 nan 0.000 0.487 203 I N 0.630 120.472 120.570 -1.213 0.000 2.499 203 I HA 0.565 4.735 4.170 0.000 0.000 0.288 203 I C 0.640 176.336 176.117 -0.701 0.000 1.048 203 I CA -0.737 60.111 61.300 -0.753 0.000 1.062 203 I CB 2.187 40.006 38.000 -0.303 0.000 1.238 203 I HN 0.708 nan 8.210 nan 0.000 0.426 204 G N 2.650 111.264 108.800 -0.310 0.000 2.552 204 G HA2 0.451 4.411 3.960 0.000 0.000 0.318 204 G HA3 0.451 4.411 3.960 0.000 0.000 0.318 204 G C 0.844 175.732 174.900 -0.020 0.000 1.240 204 G CA -0.310 44.812 45.100 0.036 0.000 1.002 204 G HN 0.756 nan 8.290 nan 0.000 0.493 205 G N -1.856 106.918 108.800 -0.043 0.000 2.598 205 G HA2 0.108 4.069 3.960 0.000 0.000 0.215 205 G HA3 0.108 4.069 3.960 0.000 0.000 0.215 205 G C 0.550 175.473 174.900 0.039 0.000 1.131 205 G CA 0.338 45.398 45.100 -0.068 0.000 0.785 205 G HN 0.613 nan 8.290 nan 0.000 0.539 206 H N -1.657 117.403 119.070 -0.016 0.000 2.621 206 H HA 0.572 5.128 4.556 0.000 0.000 0.360 206 H C -0.029 175.281 175.328 -0.030 0.000 1.163 206 H CA -0.705 55.326 56.048 -0.028 0.000 1.194 206 H CB 2.197 31.934 29.762 -0.041 0.000 1.649 206 H HN 0.185 nan 8.280 nan 0.000 0.532 207 G N -0.212 108.639 108.800 0.086 0.000 2.605 207 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 207 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 207 G C -1.349 173.544 174.900 -0.011 0.000 1.304 207 G CA -0.581 44.532 45.100 0.023 0.000 0.941 207 G HN 0.455 nan 8.290 nan 0.000 0.475 208 S N -0.718 114.972 115.700 -0.017 0.000 2.733 208 S HA 0.512 4.982 4.470 0.000 0.000 0.307 208 S C -0.247 174.310 174.600 -0.072 0.000 1.127 208 S CA -0.618 57.555 58.200 -0.046 0.000 1.097 208 S CB -0.260 62.919 63.200 -0.034 0.000 1.003 208 S HN 0.732 nan 8.310 nan 0.000 0.477 209 c N 3.935 122.498 118.600 -0.061 0.000 2.365 209 c HA 0.961 5.531 4.570 0.000 0.000 0.349 209 c C 0.361 174.412 174.090 -0.066 0.000 1.191 209 c CA -0.689 55.606 56.329 -0.057 0.000 2.114 209 c CB -0.524 41.971 42.510 -0.026 0.000 2.367 209 c HN 1.091 nan 8.230 nan 0.000 0.530 210 c N 0.025 118.590 118.600 -0.057 0.000 3.068 210 c HA 0.505 5.075 4.570 0.000 0.000 0.344 210 c C -0.433 173.660 174.090 0.006 0.000 1.223 210 c CA -0.747 55.558 56.329 -0.040 0.000 1.153 210 c CB -0.178 42.285 42.510 -0.079 0.000 1.396 210 c HN 0.843 nan 8.230 nan 0.000 0.485 211 S N 1.249 116.974 115.700 0.042 0.000 2.563 211 S HA 0.397 4.867 4.470 0.000 0.000 0.284 211 S C -0.213 174.501 174.600 0.191 0.000 1.331 211 S CA 0.323 58.611 58.200 0.146 0.000 1.047 211 S CB 0.314 63.551 63.200 0.061 0.000 0.859 211 S HN 0.893 nan 8.310 nan 0.000 0.514 212 E N 1.184 121.614 120.200 0.383 0.000 2.278 212 E HA 0.426 4.776 4.350 0.000 0.000 0.272 212 E C -1.533 175.407 176.600 0.567 0.000 0.890 212 E CA -0.694 55.922 56.400 0.360 0.000 0.770 212 E CB 1.022 30.799 29.700 0.128 0.000 1.212 212 E HN 0.449 nan 8.360 nan 0.000 0.415 213 M N 4.696 124.642 119.600 0.576 0.000 2.036 213 M HA 0.320 4.800 4.480 0.000 0.000 0.337 213 M C -1.622 174.972 176.300 0.489 0.000 1.012 213 M CA -0.453 55.213 55.300 0.609 0.000 0.962 213 M CB 0.948 33.950 32.600 0.670 0.000 1.423 213 M HN 0.257 nan 8.290 nan 0.000 0.405 214 D N 6.321 126.963 120.400 0.403 0.000 2.453 214 D HA 0.124 4.764 4.640 0.000 0.000 0.223 214 D C 1.213 177.737 176.300 0.373 0.000 1.183 214 D CA 0.001 54.222 54.000 0.369 0.000 0.933 214 D CB 0.654 41.653 40.800 0.332 0.000 1.038 214 D HN 0.564 nan 8.370 nan 0.000 0.513 215 I N 0.350 121.175 120.570 0.424 0.000 2.252 215 I HA -0.097 4.073 4.170 0.000 0.000 0.245 215 I C 0.925 177.398 176.117 0.592 0.000 1.102 215 I CA 1.097 62.670 61.300 0.457 0.000 1.385 215 I CB -0.131 38.124 38.000 0.425 0.000 1.064 215 I HN 0.444 nan 8.210 nan 0.000 0.414 216 W N 2.126 123.615 121.300 0.315 0.000 3.132 216 W HA 0.369 5.029 4.660 0.000 0.000 0.337 216 W C -1.312 175.434 176.519 0.378 0.000 1.082 216 W CA -0.486 57.087 57.345 0.380 0.000 1.242 216 W CB 1.664 31.434 29.460 0.517 0.000 1.354 216 W HN -0.034 nan 8.180 nan 0.000 0.461 217 E N 4.056 124.245 120.200 -0.019 0.000 2.283 217 E HA 0.661 5.011 4.350 0.000 0.000 0.258 217 E C -0.685 175.678 176.600 -0.396 0.000 0.893 217 E CA -0.296 56.103 56.400 -0.002 0.000 0.798 217 E CB 1.986 31.842 29.700 0.260 0.000 1.242 217 E HN 0.458 nan 8.360 nan 0.000 0.414 218 A N 3.191 125.763 122.820 -0.412 0.000 2.515 218 A HA 0.657 4.977 4.320 0.000 0.000 0.292 218 A C -1.514 175.964 177.584 -0.176 0.000 1.065 218 A CA -0.900 50.872 52.037 -0.441 0.000 0.641 218 A CB 1.344 19.828 19.000 -0.861 0.000 1.306 218 A HN 0.655 nan 8.150 nan 0.000 0.441 219 N N -1.699 116.934 118.700 -0.113 0.000 3.479 219 N HA 0.461 5.201 4.740 0.000 0.000 0.336 219 N C 0.546 176.062 175.510 0.010 0.000 1.623 219 N CA 0.129 53.136 53.050 -0.072 0.000 0.759 219 N CB 0.341 38.712 38.487 -0.193 0.000 2.016 219 N HN 0.832 nan 8.380 nan 0.000 0.637 220 S N -1.279 114.365 115.700 -0.093 0.000 2.555 220 S HA 0.081 4.551 4.470 0.000 0.000 0.230 220 S C 0.994 175.432 174.600 -0.270 0.000 0.978 220 S CA 0.289 58.377 58.200 -0.187 0.000 0.934 220 S CB -0.504 62.579 63.200 -0.195 0.000 0.766 220 S HN 0.486 nan 8.310 nan 0.000 0.533 221 I N 0.540 121.018 120.570 -0.154 0.000 3.039 221 I HA 0.277 4.447 4.170 0.000 0.000 0.270 221 I C 0.541 176.656 176.117 -0.004 0.000 1.150 221 I CA 0.361 61.561 61.300 -0.166 0.000 1.448 221 I CB -0.907 36.972 38.000 -0.201 0.000 1.197 221 I HN 0.213 nan 8.210 nan 0.000 0.450 222 S N -0.380 115.329 115.700 0.015 0.000 2.595 222 S HA 0.635 5.105 4.470 0.000 0.000 0.281 222 S C -0.516 173.913 174.600 -0.286 0.000 1.117 222 S CA -0.481 57.664 58.200 -0.092 0.000 0.873 222 S CB 3.093 66.131 63.200 -0.270 0.000 1.108 222 S HN 0.159 nan 8.310 nan 0.000 0.477 223 S N 0.827 116.225 115.700 -0.504 0.000 2.556 223 S HA 0.686 5.156 4.470 0.000 0.000 0.271 223 S C -1.999 172.446 174.600 -0.258 0.000 1.135 223 S CA -0.582 57.206 58.200 -0.686 0.000 0.858 223 S CB 1.380 63.824 63.200 -1.260 0.000 1.114 223 S HN 0.863 nan 8.310 nan 0.000 0.468 224 H N 1.645 120.528 119.070 -0.312 0.000 3.046 224 H HA 0.717 5.273 4.556 0.000 0.000 0.363 224 H C -2.102 173.271 175.328 0.075 0.000 1.203 224 H CA -0.429 55.606 56.048 -0.021 0.000 1.169 224 H CB 1.272 31.062 29.762 0.047 0.000 1.851 224 H HN 0.572 nan 8.280 nan 0.000 0.546 225 V N 2.721 122.491 119.914 -0.240 0.000 2.789 225 V HA 0.875 4.995 4.120 0.000 0.000 0.311 225 V C -1.398 174.471 176.094 -0.375 0.000 1.073 225 V CA 0.247 62.472 62.300 -0.124 0.000 0.921 225 V CB 1.266 33.103 31.823 0.023 0.000 1.009 225 V HN 1.185 nan 8.190 nan 0.000 0.426 226 A N 7.580 130.305 122.820 -0.158 0.000 2.518 226 A HA 0.772 5.092 4.320 0.000 0.000 0.295 226 A C -3.316 174.219 177.584 -0.082 0.000 1.052 226 A CA -0.946 50.983 52.037 -0.180 0.000 0.824 226 A CB 2.014 20.880 19.000 -0.223 0.000 1.325 226 A HN 0.622 nan 8.150 nan 0.000 0.394 227 P HA 0.365 nan 4.420 nan 0.000 0.284 227 P C -1.165 175.866 177.300 -0.448 0.000 1.253 227 P CA 0.136 62.855 63.100 -0.635 0.000 0.800 227 P CB 0.732 31.851 31.700 -0.968 0.000 0.961 228 H N 3.650 122.565 119.070 -0.259 0.000 2.887 228 H HA 0.292 4.848 4.556 0.000 0.000 0.300 228 H C -2.136 173.368 175.328 0.292 0.000 1.038 228 H CA -1.688 54.428 56.048 0.112 0.000 1.352 228 H CB 2.055 31.897 29.762 0.134 0.000 1.473 228 H HN 0.381 nan 8.280 nan 0.000 0.503 229 P HA 0.216 nan 4.420 nan 0.000 0.279 229 P C -0.338 177.076 177.300 0.189 0.000 1.252 229 P CA -0.320 62.981 63.100 0.335 0.000 0.811 229 P CB 1.537 33.312 31.700 0.126 0.000 1.035 230 c N 0.328 119.008 118.600 0.133 0.000 2.898 230 c HA 0.345 4.915 4.570 0.000 0.000 0.304 230 c C 2.084 176.198 174.090 0.040 0.000 1.237 230 c CA -0.015 56.361 56.329 0.077 0.000 1.529 230 c CB 1.354 43.904 42.510 0.066 0.000 2.021 230 c HN 0.705 nan 8.230 nan 0.000 0.474 231 T N -1.643 112.926 114.554 0.024 0.000 2.962 231 T HA -0.046 4.304 4.350 0.000 0.000 0.270 231 T C 0.624 175.327 174.700 0.005 0.000 1.088 231 T CA 1.327 63.432 62.100 0.009 0.000 1.127 231 T CB -0.322 68.550 68.868 0.007 0.000 0.883 231 T HN 0.675 nan 8.240 nan 0.000 0.493 232 T N 1.805 116.363 114.554 0.006 0.000 2.772 232 T HA 0.491 4.841 4.350 0.000 0.000 0.288 232 T C 1.260 175.958 174.700 -0.003 0.000 0.994 232 T CA -0.625 61.474 62.100 -0.001 0.000 0.951 232 T CB 1.838 70.705 68.868 -0.002 0.000 0.933 232 T HN -0.040 nan 8.240 nan 0.000 0.447 233 V N 3.142 123.048 119.914 -0.014 0.000 2.255 233 V HA -0.022 4.098 4.120 0.000 0.000 0.247 233 V C 1.908 177.984 176.094 -0.031 0.000 1.051 233 V CA 2.006 64.290 62.300 -0.026 0.000 1.018 233 V CB -0.925 30.869 31.823 -0.049 0.000 0.641 233 V HN 0.919 nan 8.190 nan 0.000 0.445 234 G N -1.323 107.459 108.800 -0.030 0.000 2.543 234 G HA2 0.296 4.256 3.960 0.000 0.000 0.290 234 G HA3 0.296 4.256 3.960 0.000 0.000 0.290 234 G C -0.349 174.535 174.900 -0.027 0.000 1.310 234 G CA -0.292 44.788 45.100 -0.032 0.000 1.025 234 G HN 0.199 nan 8.290 nan 0.000 0.502 235 Q N 0.207 119.990 119.800 -0.028 0.000 2.286 235 Q HA 0.076 4.416 4.340 0.000 0.000 0.290 235 Q C -0.499 175.501 176.000 0.001 0.000 1.049 235 Q CA 0.818 56.606 55.803 -0.026 0.000 0.923 235 Q CB 0.477 29.207 28.738 -0.013 0.000 1.183 235 Q HN 0.641 nan 8.270 nan 0.000 0.383 236 E N 4.413 124.604 120.200 -0.016 0.000 2.321 236 E HA 0.290 4.640 4.350 0.000 0.000 0.281 236 E C -1.132 175.442 176.600 -0.043 0.000 0.910 236 E CA -0.531 55.862 56.400 -0.011 0.000 0.770 236 E CB 1.385 31.080 29.700 -0.009 0.000 1.225 236 E HN 0.748 nan 8.360 nan 0.000 0.417 237 I N 3.682 124.208 120.570 -0.074 0.000 2.779 237 I HA 0.247 4.417 4.170 0.000 0.000 0.285 237 I C -0.183 175.867 176.117 -0.112 0.000 1.134 237 I CA -0.158 61.062 61.300 -0.134 0.000 1.398 237 I CB 0.255 38.103 38.000 -0.254 0.000 1.404 237 I HN 0.766 nan 8.210 nan 0.000 0.587 238 c N 4.882 123.419 118.600 -0.104 0.000 2.994 238 c HA 0.647 5.217 4.570 0.000 0.000 0.304 238 c C -0.934 173.139 174.090 -0.029 0.000 1.273 238 c CA -0.884 55.412 56.329 -0.055 0.000 1.537 238 c CB 1.638 44.138 42.510 -0.018 0.000 2.001 238 c HN 0.681 nan 8.230 nan 0.000 0.471 239 E N 1.329 121.535 120.200 0.009 0.000 2.134 239 E HA 0.500 4.850 4.350 0.000 0.000 0.278 239 E C 1.055 177.693 176.600 0.063 0.000 0.959 239 E CA 0.831 57.273 56.400 0.070 0.000 0.783 239 E CB 1.274 31.005 29.700 0.053 0.000 1.095 239 E HN 1.420 nan 8.360 nan 0.000 0.399 240 G N 4.954 113.801 108.800 0.078 0.000 2.660 240 G HA2 -0.396 3.564 3.960 0.000 0.000 0.338 240 G HA3 -0.396 3.564 3.960 0.000 0.000 0.338 240 G C 0.665 175.585 174.900 0.033 0.000 1.336 240 G CA 0.630 45.757 45.100 0.044 0.000 0.990 240 G HN 0.617 nan 8.290 nan 0.000 0.537 241 D N 1.360 121.775 120.400 0.025 0.000 2.350 241 D HA -0.012 4.628 4.640 0.000 0.000 0.216 241 D C 2.375 178.687 176.300 0.020 0.000 0.968 241 D CA 1.319 55.332 54.000 0.021 0.000 0.894 241 D CB -0.719 40.091 40.800 0.017 0.000 0.909 241 D HN 0.588 nan 8.370 nan 0.000 0.520 242 G N 0.102 108.916 108.800 0.023 0.000 2.559 242 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 242 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 242 G C 1.762 176.674 174.900 0.020 0.000 1.126 242 G CA 0.150 45.263 45.100 0.021 0.000 0.778 242 G HN 0.298 nan 8.290 nan 0.000 0.543 243 c N -0.361 118.251 118.600 0.021 0.000 2.435 243 c HA 0.411 4.981 4.570 0.000 0.000 0.279 243 c C 2.082 176.179 174.090 0.013 0.000 1.321 243 c CA 0.532 56.872 56.329 0.019 0.000 1.752 243 c CB -1.142 41.386 42.510 0.029 0.000 1.959 243 c HN 0.880 nan 8.230 nan 0.000 0.500 244 G N -0.579 108.224 108.800 0.004 0.000 2.698 244 G HA2 0.353 4.313 3.960 0.000 0.000 0.233 244 G HA3 0.353 4.313 3.960 0.000 0.000 0.233 244 G C 0.195 175.065 174.900 -0.050 0.000 1.352 244 G CA -0.337 44.749 45.100 -0.023 0.000 0.879 244 G HN 1.992 nan 8.290 nan 0.000 0.567 245 G N -3.471 105.262 108.800 -0.112 0.000 2.795 245 G HA2 0.311 4.271 3.960 0.000 0.000 0.664 245 G HA3 0.311 4.271 3.960 0.000 0.000 0.664 245 G C 1.237 175.992 174.900 -0.241 0.000 1.381 245 G CA 1.182 46.187 45.100 -0.158 0.000 0.853 245 G HN 2.647 nan 8.290 nan 0.000 0.545 246 T N -2.898 111.416 114.554 -0.399 0.000 3.007 246 T HA -0.067 4.283 4.350 0.000 0.000 0.270 246 T C 1.647 176.000 174.700 -0.579 0.000 1.107 246 T CA 2.366 64.140 62.100 -0.542 0.000 1.118 246 T CB -0.154 68.231 68.868 -0.806 0.000 0.889 246 T HN 0.664 nan 8.240 nan 0.000 0.506 247 Y N 1.637 121.795 120.300 -0.237 0.000 2.461 247 Y HA 0.490 5.040 4.550 0.000 0.000 0.277 247 Y C 1.043 176.905 175.900 -0.063 0.000 1.182 247 Y CA -0.861 57.148 58.100 -0.152 0.000 1.276 247 Y CB 0.097 38.462 38.460 -0.157 0.000 1.087 247 Y HN 0.194 nan 8.280 nan 0.000 0.519 248 S N -0.917 114.800 115.700 0.028 0.000 2.634 248 S HA 0.181 4.652 4.470 0.000 0.000 0.296 248 S C 0.084 174.681 174.600 -0.004 0.000 1.104 248 S CA -0.821 57.391 58.200 0.020 0.000 0.920 248 S CB 1.725 64.928 63.200 0.006 0.000 1.111 248 S HN 0.085 nan 8.310 nan 0.000 0.493 249 D N 1.621 122.024 120.400 0.006 0.000 2.092 249 D HA -0.094 4.546 4.640 0.000 0.000 0.193 249 D C 0.555 176.844 176.300 -0.018 0.000 0.994 249 D CA 1.473 55.474 54.000 0.003 0.000 0.828 249 D CB -0.037 40.770 40.800 0.011 0.000 0.963 249 D HN 0.406 nan 8.370 nan 0.000 0.450 250 N N -0.138 118.548 118.700 -0.022 0.000 2.501 250 N HA 0.089 4.829 4.740 0.000 0.000 0.245 250 N C 0.522 175.969 175.510 -0.105 0.000 0.974 250 N CA -0.500 52.528 53.050 -0.037 0.000 0.941 250 N CB 0.613 39.112 38.487 0.019 0.000 1.122 250 N HN 0.005 nan 8.380 nan 0.000 0.507 251 R N 2.155 122.498 120.500 -0.262 0.000 2.293 251 R HA -0.086 4.254 4.340 0.000 0.000 0.219 251 R C -0.185 175.866 176.300 -0.416 0.000 1.091 251 R CA 1.278 57.138 56.100 -0.400 0.000 1.004 251 R CB -0.275 29.669 30.300 -0.593 0.000 0.865 251 R HN 0.476 nan 8.270 nan 0.000 0.469 252 Y N 0.141 120.447 120.300 0.011 0.000 2.555 252 Y HA 0.380 4.930 4.550 0.000 0.000 0.259 252 Y C 1.599 177.508 175.900 0.015 0.000 1.179 252 Y CA -0.455 57.654 58.100 0.016 0.000 1.230 252 Y CB 0.865 39.336 38.460 0.018 0.000 1.146 252 Y HN 0.172 nan 8.280 nan 0.000 0.526 253 G N -0.182 108.679 108.800 0.103 0.000 3.591 253 G HA2 0.446 4.406 3.960 0.000 0.000 0.282 253 G HA3 0.446 4.406 3.960 0.000 0.000 0.282 253 G C 0.523 175.454 174.900 0.051 0.000 1.238 253 G CA 0.312 45.456 45.100 0.074 0.000 0.993 253 G HN 0.411 nan 8.290 nan 0.000 0.542 254 G N -0.823 108.012 108.800 0.058 0.000 3.251 254 G HA2 0.451 4.411 3.960 0.000 0.000 0.248 254 G HA3 0.451 4.411 3.960 0.000 0.000 0.248 254 G C 0.891 175.819 174.900 0.046 0.000 1.320 254 G CA 0.482 45.606 45.100 0.041 0.000 0.982 254 G HN 0.212 nan 8.290 nan 0.000 0.575 255 T N -3.397 111.177 114.554 0.034 0.000 3.065 255 T HA 0.191 4.541 4.350 0.000 0.000 0.252 255 T C 0.658 175.385 174.700 0.045 0.000 1.099 255 T CA 0.084 62.203 62.100 0.032 0.000 1.063 255 T CB -0.441 68.438 68.868 0.019 0.000 0.948 255 T HN 0.341 nan 8.240 nan 0.000 0.506 256 c N 1.949 120.582 118.600 0.057 0.000 2.486 256 c HA 0.688 5.258 4.570 0.000 0.000 0.348 256 c C -0.133 174.030 174.090 0.122 0.000 1.203 256 c CA -0.988 55.391 56.329 0.082 0.000 1.911 256 c CB 1.399 43.947 42.510 0.063 0.000 2.340 256 c HN 0.591 nan 8.230 nan 0.000 0.511 257 D N 1.021 121.525 120.400 0.173 0.000 2.396 257 D HA 0.342 4.982 4.640 0.000 0.000 0.225 257 D C -1.886 174.603 176.300 0.315 0.000 1.121 257 D CA -1.627 52.513 54.000 0.234 0.000 0.853 257 D CB 1.093 42.033 40.800 0.233 0.000 1.043 257 D HN 0.150 nan 8.370 nan 0.000 0.500 258 P HA 0.005 nan 4.420 nan 0.000 0.225 258 P C 0.324 177.765 177.300 0.234 0.000 1.156 258 P CA 0.580 63.763 63.100 0.139 0.000 0.787 258 P CB 0.463 32.138 31.700 -0.040 0.000 0.802 259 D N -0.978 119.579 120.400 0.261 0.000 2.197 259 D HA 0.135 4.775 4.640 0.000 0.000 0.212 259 D C 1.346 177.644 176.300 -0.002 0.000 0.963 259 D CA 1.366 55.476 54.000 0.183 0.000 0.864 259 D CB -0.631 40.292 40.800 0.204 0.000 1.009 259 D HN 0.080 nan 8.370 nan 0.000 0.479 260 G N 0.155 108.845 108.800 -0.183 0.000 2.829 260 G HA2 -0.253 3.708 3.960 0.000 0.000 0.628 260 G HA3 -0.253 3.708 3.960 0.000 0.000 0.628 260 G C -0.075 174.542 174.900 -0.471 0.000 1.412 260 G CA -0.347 44.386 45.100 -0.612 0.000 0.864 260 G HN 0.481 nan 8.290 nan 0.000 0.544 261 c N 2.682 120.790 118.600 -0.820 0.000 2.138 261 c HA 0.686 5.256 4.570 0.000 0.000 0.398 261 c C 1.407 175.303 174.090 -0.324 0.000 1.029 261 c CA 0.424 56.239 56.329 -0.857 0.000 1.426 261 c CB -1.881 39.713 42.510 -1.527 0.000 1.652 261 c HN 1.578 nan 8.230 nan 0.000 0.486 262 G N 4.223 112.946 108.800 -0.128 0.000 2.432 262 G HA2 0.368 4.328 3.960 0.000 0.000 0.257 262 G HA3 0.368 4.328 3.960 0.000 0.000 0.257 262 G C -0.863 174.141 174.900 0.175 0.000 1.238 262 G CA -0.208 44.880 45.100 -0.021 0.000 0.838 262 G HN 0.821 nan 8.290 nan 0.000 0.547 263 W N 3.989 125.222 121.300 -0.112 0.000 2.463 263 W HA 0.414 5.074 4.660 0.000 0.000 0.316 263 W C -1.191 175.332 176.519 0.008 0.000 1.004 263 W CA -1.254 56.070 57.345 -0.035 0.000 1.309 263 W CB 1.508 30.827 29.460 -0.235 0.000 1.288 263 W HN 0.438 nan 8.180 nan 0.000 0.423 264 N N 7.533 126.401 118.700 0.281 0.000 2.524 264 N HA 0.304 5.044 4.740 0.000 0.000 0.261 264 N C -2.005 173.652 175.510 0.244 0.000 0.998 264 N CA -1.918 51.300 53.050 0.280 0.000 0.915 264 N CB 2.456 41.086 38.487 0.237 0.000 1.187 264 N HN 0.019 nan 8.380 nan 0.000 0.507 265 P HA -0.155 nan 4.420 nan 0.000 0.216 265 P C 0.896 178.335 177.300 0.231 0.000 1.150 265 P CA 1.135 64.400 63.100 0.274 0.000 0.843 265 P CB 0.061 31.935 31.700 0.291 0.000 0.787 266 Y N 0.402 120.785 120.300 0.139 0.000 2.200 266 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 266 Y C 2.590 178.534 175.900 0.073 0.000 1.137 266 Y CA 1.464 59.633 58.100 0.115 0.000 1.163 266 Y CB -0.543 37.977 38.460 0.100 0.000 0.988 266 Y HN -0.268 nan 8.280 nan 0.000 0.518 267 R N 0.046 120.750 120.500 0.339 0.000 2.120 267 R HA -0.127 4.213 4.340 0.000 0.000 0.234 267 R C 1.752 178.149 176.300 0.163 0.000 1.123 267 R CA 1.552 57.775 56.100 0.205 0.000 0.975 267 R CB -0.374 30.005 30.300 0.132 0.000 0.866 267 R HN 0.436 nan 8.270 nan 0.000 0.446 268 L N -1.115 120.190 121.223 0.138 0.000 2.599 268 L HA 0.167 4.507 4.340 0.000 0.000 0.230 268 L C 1.329 178.237 176.870 0.062 0.000 1.141 268 L CA 0.662 55.563 54.840 0.101 0.000 0.877 268 L CB 0.493 42.510 42.059 -0.069 0.000 1.009 268 L HN 0.608 nan 8.230 nan 0.000 0.447 269 G N -0.562 108.252 108.800 0.023 0.000 2.380 269 G HA2 -0.240 3.721 3.960 0.000 0.000 0.197 269 G HA3 -0.240 3.721 3.960 0.000 0.000 0.197 269 G C 0.243 175.098 174.900 -0.075 0.000 1.001 269 G CA -0.435 44.646 45.100 -0.032 0.000 0.668 269 G HN 0.237 nan 8.290 nan 0.000 0.483 270 N N 2.116 120.797 118.700 -0.031 0.000 2.602 270 N HA 0.325 5.065 4.740 0.000 0.000 0.238 270 N C 1.526 177.021 175.510 -0.024 0.000 1.084 270 N CA 0.775 53.824 53.050 -0.002 0.000 0.952 270 N CB 0.824 39.348 38.487 0.061 0.000 1.244 270 N HN 0.412 nan 8.380 nan 0.000 0.512 271 T N -1.366 113.076 114.554 -0.186 0.000 3.129 271 T HA 0.099 4.449 4.350 0.000 0.000 0.251 271 T C 0.938 175.701 174.700 0.105 0.000 1.117 271 T CA 0.134 62.057 62.100 -0.296 0.000 1.034 271 T CB 0.058 68.571 68.868 -0.590 0.000 0.968 271 T HN 0.168 nan 8.240 nan 0.000 0.526 272 S N -0.163 115.610 115.700 0.122 0.000 2.559 272 S HA 0.331 4.801 4.470 0.000 0.000 0.226 272 S C 0.663 175.442 174.600 0.298 0.000 1.000 272 S CA -0.696 57.562 58.200 0.097 0.000 0.948 272 S CB -0.253 62.920 63.200 -0.046 0.000 0.870 272 S HN 0.509 nan 8.310 nan 0.000 0.497 273 F N 1.515 121.590 119.950 0.209 0.000 2.234 273 F HA 0.294 4.821 4.527 0.000 0.000 0.296 273 F C 0.242 176.172 175.800 0.217 0.000 1.089 273 F CA 0.324 58.411 58.000 0.145 0.000 1.343 273 F CB 0.196 39.254 39.000 0.096 0.000 1.040 273 F HN 0.207 nan 8.300 nan 0.000 0.498 274 Y N 0.427 120.761 120.300 0.057 0.000 2.354 274 Y HA 0.568 5.118 4.550 0.000 0.000 0.330 274 Y C -0.299 175.267 175.900 -0.557 0.000 1.011 274 Y CA -0.376 57.565 58.100 -0.264 0.000 1.099 274 Y CB 1.171 39.543 38.460 -0.146 0.000 1.179 274 Y HN 0.143 nan 8.280 nan 0.000 0.442 275 G N 4.801 112.825 108.800 -1.294 0.000 2.356 275 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 275 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 275 G C -3.541 170.616 174.900 -1.238 0.000 1.423 275 G CA -1.344 42.586 45.100 -1.950 0.000 0.806 275 G HN 0.272 nan 8.290 nan 0.000 0.527 276 P HA 0.490 nan 4.420 nan 0.000 0.276 276 P C 0.596 177.884 177.300 -0.020 0.000 1.264 276 P CA 1.624 64.545 63.100 -0.298 0.000 0.769 276 P CB 0.997 32.573 31.700 -0.206 0.000 0.840 277 G N 2.446 111.248 108.800 0.004 0.000 2.541 277 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 277 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 277 G C 0.730 175.703 174.900 0.122 0.000 1.286 277 G CA -0.381 44.769 45.100 0.084 0.000 0.894 277 G HN 0.211 nan 8.290 nan 0.000 0.575 278 S N -0.192 115.546 115.700 0.063 0.000 2.555 278 S HA 0.021 4.492 4.470 0.000 0.000 0.230 278 S C 2.452 177.052 174.600 0.000 0.000 0.978 278 S CA 1.527 59.745 58.200 0.031 0.000 0.934 278 S CB -0.137 63.069 63.200 0.010 0.000 0.766 278 S HN 1.753 nan 8.310 nan 0.000 0.533 279 S N 0.372 116.056 115.700 -0.027 0.000 2.603 279 S HA 0.210 4.680 4.470 0.000 0.000 0.220 279 S C 0.129 174.468 174.600 -0.436 0.000 0.967 279 S CA -0.205 57.850 58.200 -0.242 0.000 0.920 279 S CB -0.338 62.643 63.200 -0.365 0.000 0.773 279 S HN 0.267 nan 8.310 nan 0.000 0.529 280 F N 0.793 120.689 119.950 -0.090 0.000 2.538 280 F HA 0.482 5.009 4.527 0.000 0.000 0.325 280 F C 1.746 177.427 175.800 -0.199 0.000 1.066 280 F CA -1.058 56.865 58.000 -0.128 0.000 0.946 280 F CB 0.991 39.891 39.000 -0.167 0.000 1.199 280 F HN -0.174 nan 8.300 nan 0.000 0.473 281 T N 0.993 115.498 114.554 -0.082 0.000 2.684 281 T HA -0.050 4.300 4.350 0.000 0.000 0.267 281 T C 0.659 175.033 174.700 -0.543 0.000 1.036 281 T CA 1.164 63.057 62.100 -0.345 0.000 1.148 281 T CB -0.173 68.463 68.868 -0.388 0.000 0.863 281 T HN 0.202 nan 8.240 nan 0.000 0.436 282 L N 2.122 122.989 121.223 -0.593 0.000 2.298 282 L HA 0.383 4.723 4.340 0.000 0.000 0.284 282 L C -0.505 176.164 176.870 -0.336 0.000 1.013 282 L CA -0.866 53.678 54.840 -0.494 0.000 0.824 282 L CB 1.353 43.029 42.059 -0.639 0.000 1.221 282 L HN 0.023 nan 8.230 nan 0.000 0.418 283 D N 2.135 122.409 120.400 -0.210 0.000 2.352 283 D HA 0.029 4.670 4.640 0.000 0.000 0.245 283 D C 1.248 177.400 176.300 -0.245 0.000 1.224 283 D CA -0.196 53.697 54.000 -0.178 0.000 0.879 283 D CB 1.403 42.156 40.800 -0.077 0.000 1.057 283 D HN 0.619 nan 8.370 nan 0.000 0.491 284 T N -0.388 113.929 114.554 -0.396 0.000 3.163 284 T HA -0.112 4.238 4.350 0.000 0.000 0.260 284 T C 1.497 176.067 174.700 -0.217 0.000 1.156 284 T CA 0.935 62.806 62.100 -0.382 0.000 1.072 284 T CB -0.389 68.105 68.868 -0.624 0.000 0.937 284 T HN 0.373 nan 8.240 nan 0.000 0.528 285 T N -1.630 112.826 114.554 -0.163 0.000 3.100 285 T HA 0.277 4.627 4.350 0.000 0.000 0.253 285 T C 0.487 175.144 174.700 -0.072 0.000 1.118 285 T CA -0.238 61.800 62.100 -0.104 0.000 1.058 285 T CB -0.100 68.721 68.868 -0.078 0.000 0.953 285 T HN 0.406 nan 8.240 nan 0.000 0.515 286 K N 0.848 121.204 120.400 -0.073 0.000 2.340 286 K HA 0.490 4.810 4.320 0.000 0.000 0.244 286 K C -0.623 175.955 176.600 -0.037 0.000 0.973 286 K CA -1.013 55.248 56.287 -0.044 0.000 0.828 286 K CB 2.228 34.710 32.500 -0.030 0.000 1.226 286 K HN 0.017 nan 8.250 nan 0.000 0.437 287 K N 2.504 122.891 120.400 -0.021 0.000 2.414 287 K HA 0.156 4.476 4.320 0.000 0.000 0.272 287 K C -0.661 175.931 176.600 -0.013 0.000 0.993 287 K CA -0.067 56.210 56.287 -0.016 0.000 0.964 287 K CB 0.259 32.754 32.500 -0.008 0.000 0.925 287 K HN 0.582 nan 8.250 nan 0.000 0.487 288 L N -0.532 120.675 121.223 -0.027 0.000 2.424 288 L HA 0.552 4.892 4.340 0.000 0.000 0.258 288 L C -1.018 175.790 176.870 -0.103 0.000 0.995 288 L CA -1.004 53.825 54.840 -0.018 0.000 0.821 288 L CB 2.252 44.327 42.059 0.026 0.000 1.383 288 L HN 0.401 nan 8.230 nan 0.000 0.410 289 T N 1.450 115.960 114.554 -0.073 0.000 2.795 289 T HA 0.618 4.968 4.350 0.000 0.000 0.282 289 T C -0.390 174.150 174.700 -0.267 0.000 0.980 289 T CA -0.382 61.601 62.100 -0.196 0.000 1.012 289 T CB 1.690 70.503 68.868 -0.091 0.000 0.936 289 T HN 0.433 nan 8.240 nan 0.000 0.457 290 V N 4.277 123.813 119.914 -0.629 0.000 2.407 290 V HA 0.471 4.591 4.120 0.000 0.000 0.291 290 V C -0.309 175.441 176.094 -0.573 0.000 1.018 290 V CA -0.751 61.144 62.300 -0.675 0.000 0.842 290 V CB 1.636 32.849 31.823 -1.016 0.000 0.996 290 V HN 0.702 nan 8.190 nan 0.000 0.426 291 V N 3.813 123.359 119.914 -0.614 0.000 2.495 291 V HA 0.618 4.738 4.120 0.000 0.000 0.298 291 V C 0.068 175.914 176.094 -0.414 0.000 1.031 291 V CA -0.296 61.669 62.300 -0.559 0.000 0.871 291 V CB 2.141 33.293 31.823 -1.118 0.000 0.988 291 V HN 0.907 nan 8.190 nan 0.000 0.432 292 T N 4.964 119.452 114.554 -0.111 0.000 2.840 292 T HA 0.512 4.862 4.350 0.000 0.000 0.287 292 T C -0.669 173.969 174.700 -0.103 0.000 0.991 292 T CA -0.582 61.445 62.100 -0.122 0.000 0.964 292 T CB 1.368 70.263 68.868 0.044 0.000 0.954 292 T HN 0.693 nan 8.240 nan 0.000 0.438 293 Q N 1.941 121.587 119.800 -0.256 0.000 2.316 293 Q HA 0.508 4.848 4.340 0.000 0.000 0.264 293 Q C -1.195 174.618 176.000 -0.312 0.000 0.987 293 Q CA -0.686 55.045 55.803 -0.120 0.000 0.852 293 Q CB 1.727 30.452 28.738 -0.021 0.000 1.287 293 Q HN 0.573 nan 8.270 nan 0.000 0.448 294 F N 2.108 122.096 119.950 0.064 0.000 2.300 294 F HA 0.162 4.689 4.527 0.000 0.000 0.364 294 F C 0.587 176.422 175.800 0.059 0.000 1.090 294 F CA -0.975 57.068 58.000 0.071 0.000 1.200 294 F CB 0.509 39.556 39.000 0.078 0.000 1.493 294 F HN 0.455 nan 8.300 nan 0.000 0.518 295 E N -0.970 119.310 120.200 0.134 0.000 2.404 295 E HA 0.064 4.414 4.350 0.000 0.000 0.261 295 E C 0.997 177.671 176.600 0.124 0.000 1.074 295 E CA 0.254 56.718 56.400 0.107 0.000 0.917 295 E CB 0.815 30.554 29.700 0.065 0.000 0.965 295 E HN 0.577 nan 8.360 nan 0.000 0.433 296 T N -0.529 114.082 114.554 0.096 0.000 2.946 296 T HA -0.235 4.115 4.350 0.000 0.000 0.271 296 T C 1.799 176.550 174.700 0.084 0.000 1.104 296 T CA 1.246 63.397 62.100 0.085 0.000 1.114 296 T CB -0.536 68.369 68.868 0.061 0.000 0.867 296 T HN 0.545 nan 8.240 nan 0.000 0.513 297 S N 0.894 116.644 115.700 0.084 0.000 2.447 297 S HA 0.287 4.757 4.470 0.000 0.000 0.233 297 S C 2.065 176.730 174.600 0.107 0.000 1.006 297 S CA 0.783 59.033 58.200 0.084 0.000 0.957 297 S CB -0.832 62.415 63.200 0.078 0.000 0.773 297 S HN 1.329 nan 8.310 nan 0.000 0.507 298 G N 0.309 109.190 108.800 0.135 0.000 2.201 298 G HA2 0.013 3.973 3.960 0.000 0.000 0.212 298 G HA3 0.013 3.973 3.960 0.000 0.000 0.212 298 G C 0.200 175.221 174.900 0.201 0.000 0.994 298 G CA -0.075 45.135 45.100 0.183 0.000 0.644 298 G HN 1.206 nan 8.290 nan 0.000 0.508 299 A N -0.258 122.647 122.820 0.142 0.000 2.304 299 A HA 0.801 5.121 4.320 0.000 0.000 0.271 299 A C -0.211 177.393 177.584 0.035 0.000 1.091 299 A CA 0.040 52.138 52.037 0.101 0.000 0.812 299 A CB 0.524 19.572 19.000 0.080 0.000 1.056 299 A HN 0.773 nan 8.150 nan 0.000 0.489 300 I N 1.810 122.346 120.570 -0.056 0.000 2.436 300 I HA 0.312 4.482 4.170 0.000 0.000 0.289 300 I C -0.164 175.792 176.117 -0.269 0.000 1.010 300 I CA -0.250 60.908 61.300 -0.237 0.000 1.098 300 I CB 1.725 39.545 38.000 -0.299 0.000 1.266 300 I HN 0.553 nan 8.210 nan 0.000 0.434 301 N N 4.477 123.010 118.700 -0.279 0.000 2.384 301 N HA 0.695 5.435 4.740 0.000 0.000 0.301 301 N C -0.768 174.585 175.510 -0.261 0.000 1.133 301 N CA -0.838 52.074 53.050 -0.230 0.000 0.853 301 N CB 2.482 40.903 38.487 -0.110 0.000 1.241 301 N HN 0.401 nan 8.380 nan 0.000 0.502 302 R N 1.050 121.405 120.500 -0.242 0.000 2.584 302 R HA 0.417 4.757 4.340 0.000 0.000 0.276 302 R C -1.914 174.283 176.300 -0.173 0.000 1.046 302 R CA -0.665 55.261 56.100 -0.291 0.000 0.906 302 R CB 0.543 30.618 30.300 -0.376 0.000 1.215 302 R HN 0.612 nan 8.270 nan 0.000 0.449 303 Y N 0.816 120.905 120.300 -0.352 0.000 2.597 303 Y HA 0.727 5.277 4.550 0.000 0.000 0.340 303 Y C -1.864 173.830 175.900 -0.342 0.000 1.097 303 Y CA -1.316 56.662 58.100 -0.204 0.000 1.037 303 Y CB 1.179 39.608 38.460 -0.051 0.000 1.305 303 Y HN 0.477 nan 8.280 nan 0.000 0.463 304 Y N 0.483 121.023 120.300 0.400 0.000 2.570 304 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 304 Y C -0.949 175.159 175.900 0.347 0.000 1.014 304 Y CA -1.604 56.667 58.100 0.285 0.000 1.063 304 Y CB 2.349 41.024 38.460 0.359 0.000 1.272 304 Y HN 0.571 nan 8.280 nan 0.000 0.477 305 V N 1.700 121.836 119.914 0.368 0.000 2.623 305 V HA 0.499 4.620 4.120 0.000 0.000 0.304 305 V C -1.098 175.122 176.094 0.209 0.000 1.054 305 V CA -0.843 61.607 62.300 0.251 0.000 0.882 305 V CB 1.778 33.698 31.823 0.162 0.000 1.002 305 V HN 0.783 nan 8.190 nan 0.000 0.424 306 Q N 3.191 123.127 119.800 0.226 0.000 2.268 306 Q HA 0.442 4.782 4.340 0.000 0.000 0.266 306 Q C -0.082 176.000 176.000 0.137 0.000 1.006 306 Q CA -0.456 55.449 55.803 0.171 0.000 0.824 306 Q CB 1.455 30.306 28.738 0.188 0.000 1.306 306 Q HN 0.857 nan 8.270 nan 0.000 0.424 307 N N 2.780 121.528 118.700 0.080 0.000 2.735 307 N HA -0.287 4.453 4.740 0.000 0.000 0.248 307 N C 0.458 175.995 175.510 0.044 0.000 1.083 307 N CA 0.490 53.575 53.050 0.059 0.000 0.703 307 N CB -0.922 37.606 38.487 0.068 0.000 1.005 307 N HN 1.066 nan 8.380 nan 0.000 0.550 308 G N -2.112 106.708 108.800 0.034 0.000 2.184 308 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 308 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 308 G C 0.121 175.001 174.900 -0.033 0.000 0.975 308 G CA 0.442 45.546 45.100 0.007 0.000 0.642 308 G HN 0.413 nan 8.290 nan 0.000 0.536 309 V N 1.360 121.244 119.914 -0.049 0.000 2.427 309 V HA 0.639 4.759 4.120 0.000 0.000 0.286 309 V C 0.566 176.413 176.094 -0.411 0.000 1.034 309 V CA -0.119 62.045 62.300 -0.228 0.000 0.893 309 V CB 1.697 33.395 31.823 -0.209 0.000 0.982 309 V HN 0.251 nan 8.190 nan 0.000 0.452 310 T N 5.600 119.861 114.554 -0.489 0.000 2.829 310 T HA 0.699 5.049 4.350 0.000 0.000 0.282 310 T C -0.801 173.560 174.700 -0.565 0.000 0.990 310 T CA 0.038 61.929 62.100 -0.349 0.000 1.028 310 T CB 0.471 69.225 68.868 -0.190 0.000 0.951 310 T HN 0.350 nan 8.240 nan 0.000 0.460 311 F N 1.658 121.776 119.950 0.281 0.000 2.539 311 F HA 0.468 4.995 4.527 0.000 0.000 0.318 311 F C 0.266 176.307 175.800 0.402 0.000 1.135 311 F CA -1.234 56.970 58.000 0.339 0.000 0.915 311 F CB 1.893 41.181 39.000 0.480 0.000 1.176 311 F HN 0.334 nan 8.300 nan 0.000 0.440 312 Q N 1.433 121.469 119.800 0.392 0.000 2.382 312 Q HA 0.248 4.588 4.340 0.000 0.000 0.229 312 Q C -0.295 175.873 176.000 0.279 0.000 1.006 312 Q CA -0.448 55.519 55.803 0.273 0.000 0.916 312 Q CB 0.821 29.629 28.738 0.118 0.000 1.235 312 Q HN 0.574 nan 8.270 nan 0.000 0.512 313 Q N 2.434 122.323 119.800 0.148 0.000 2.304 313 Q HA 0.115 4.455 4.340 0.000 0.000 0.301 313 Q C -2.257 173.697 176.000 -0.078 0.000 1.063 313 Q CA -0.669 55.155 55.803 0.035 0.000 0.947 313 Q CB 0.404 28.973 28.738 -0.281 0.000 1.201 313 Q HN 0.375 nan 8.270 nan 0.000 0.389 314 P HA -0.030 nan 4.420 nan 0.000 0.267 314 P C -0.935 176.421 177.300 0.094 0.000 1.200 314 P CA -0.018 62.980 63.100 -0.169 0.000 0.772 314 P CB 0.552 32.016 31.700 -0.393 0.000 0.855 315 N N 1.056 119.810 118.700 0.090 0.000 2.479 315 N HA 0.342 5.082 4.740 0.000 0.000 0.257 315 N C -0.231 175.382 175.510 0.170 0.000 1.232 315 N CA 0.318 53.459 53.050 0.151 0.000 0.920 315 N CB 0.304 38.836 38.487 0.076 0.000 1.105 315 N HN 0.358 nan 8.380 nan 0.000 0.444 316 A N 1.278 124.232 122.820 0.223 0.000 2.475 316 A HA 0.541 4.861 4.320 0.000 0.000 0.301 316 A C -0.829 176.833 177.584 0.130 0.000 1.059 316 A CA -0.707 51.411 52.037 0.135 0.000 0.710 316 A CB 1.466 20.467 19.000 0.003 0.000 1.288 316 A HN 0.629 nan 8.150 nan 0.000 0.408 317 E N 0.618 120.864 120.200 0.076 0.000 2.185 317 E HA 0.495 4.845 4.350 0.000 0.000 0.261 317 E C -1.883 174.753 176.600 0.060 0.000 0.879 317 E CA -0.561 55.872 56.400 0.055 0.000 0.756 317 E CB 2.207 31.914 29.700 0.011 0.000 1.152 317 E HN 0.383 nan 8.360 nan 0.000 0.416 318 L N 3.132 124.415 121.223 0.099 0.000 2.446 318 L HA 0.515 4.855 4.340 0.000 0.000 0.268 318 L C 0.369 177.229 176.870 -0.017 0.000 0.975 318 L CA 0.466 55.292 54.840 -0.023 0.000 0.848 318 L CB 1.164 43.127 42.059 -0.160 0.000 1.225 318 L HN 0.728 nan 8.230 nan 0.000 0.410 319 G N 3.526 112.301 108.800 -0.043 0.000 2.591 319 G HA2 -0.376 3.584 3.960 0.000 0.000 0.298 319 G HA3 -0.376 3.584 3.960 0.000 0.000 0.298 319 G C 0.678 175.580 174.900 0.003 0.000 1.195 319 G CA 0.679 45.760 45.100 -0.032 0.000 0.989 319 G HN 1.469 nan 8.290 nan 0.000 0.551 320 S N -0.634 115.077 115.700 0.017 0.000 2.575 320 S HA 0.386 4.856 4.470 0.000 0.000 0.215 320 S C 0.575 175.202 174.600 0.046 0.000 0.966 320 S CA 0.833 59.046 58.200 0.022 0.000 0.911 320 S CB 0.120 63.331 63.200 0.018 0.000 0.780 320 S HN 1.185 nan 8.310 nan 0.000 0.514 321 Y N 2.277 122.563 120.300 -0.023 0.000 2.299 321 Y HA 0.589 5.139 4.550 0.000 0.000 0.326 321 Y C -0.164 175.754 175.900 0.030 0.000 1.164 321 Y CA -0.475 57.634 58.100 0.016 0.000 1.234 321 Y CB 1.218 39.692 38.460 0.024 0.000 1.219 321 Y HN 0.156 nan 8.280 nan 0.000 0.497 322 S N 4.068 119.168 115.700 -1.000 0.000 2.614 322 S HA 0.796 5.266 4.470 0.000 0.000 0.275 322 S C -0.629 173.501 174.600 -0.783 0.000 1.161 322 S CA 0.275 58.079 58.200 -0.660 0.000 0.969 322 S CB 0.574 63.610 63.200 -0.273 0.000 1.059 322 S HN 1.562 nan 8.310 nan 0.000 0.482 323 G N 3.528 112.078 108.800 -0.416 0.000 2.350 323 G HA2 0.146 4.106 3.960 0.000 0.000 0.282 323 G HA3 0.146 4.106 3.960 0.000 0.000 0.282 323 G C -0.802 174.278 174.900 0.299 0.000 1.314 323 G CA 0.027 45.078 45.100 -0.083 0.000 0.915 323 G HN 1.046 nan 8.290 nan 0.000 0.499 324 N N -0.873 117.974 118.700 0.245 0.000 2.160 324 N HA 0.204 4.944 4.740 0.000 0.000 0.226 324 N C 0.010 175.399 175.510 -0.202 0.000 1.256 324 N CA 0.318 53.451 53.050 0.137 0.000 0.890 324 N CB 1.204 39.704 38.487 0.021 0.000 1.116 324 N HN 0.706 nan 8.380 nan 0.000 0.517 325 E N 1.076 121.295 120.200 0.032 0.000 2.197 325 E HA 0.205 4.555 4.350 0.000 0.000 0.281 325 E C -1.022 175.564 176.600 -0.024 0.000 0.995 325 E CA -0.809 55.545 56.400 -0.077 0.000 0.808 325 E CB 1.149 30.877 29.700 0.046 0.000 1.093 325 E HN 0.268 nan 8.360 nan 0.000 0.394 326 L N 6.032 127.127 121.223 -0.213 0.000 2.334 326 L HA 0.224 4.564 4.340 0.000 0.000 0.286 326 L C -1.005 175.911 176.870 0.077 0.000 1.108 326 L CA -0.202 54.600 54.840 -0.064 0.000 0.875 326 L CB -0.460 41.501 42.059 -0.163 0.000 1.246 326 L HN 0.570 nan 8.230 nan 0.000 0.439 327 N N 0.966 119.771 118.700 0.174 0.000 2.966 327 N HA 0.306 5.046 4.740 0.000 0.000 0.314 327 N C 0.213 175.837 175.510 0.191 0.000 1.397 327 N CA -0.828 52.331 53.050 0.182 0.000 0.776 327 N CB 0.399 39.002 38.487 0.193 0.000 1.576 327 N HN 0.157 nan 8.380 nan 0.000 0.592 328 D N -0.332 120.174 120.400 0.178 0.000 2.116 328 D HA -0.164 4.477 4.640 0.000 0.000 0.193 328 D C 0.551 176.921 176.300 0.117 0.000 0.998 328 D CA 1.505 55.601 54.000 0.160 0.000 0.836 328 D CB -0.231 40.647 40.800 0.130 0.000 0.951 328 D HN 0.543 nan 8.370 nan 0.000 0.449 329 D N -0.387 120.101 120.400 0.147 0.000 2.123 329 D HA -0.169 4.471 4.640 0.000 0.000 0.196 329 D C 1.936 178.255 176.300 0.032 0.000 0.992 329 D CA 0.639 54.733 54.000 0.156 0.000 0.833 329 D CB -0.510 40.469 40.800 0.298 0.000 0.954 329 D HN 0.320 nan 8.370 nan 0.000 0.455 330 Y N 1.325 121.460 120.300 -0.274 0.000 2.114 330 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 330 Y C 2.407 178.054 175.900 -0.421 0.000 1.143 330 Y CA 1.229 58.851 58.100 -0.796 0.000 1.135 330 Y CB -0.643 37.283 38.460 -0.890 0.000 0.980 330 Y HN 0.001 nan 8.280 nan 0.000 0.499 331 c N -0.106 118.270 118.600 -0.374 0.000 2.413 331 c HA -0.190 4.380 4.570 0.000 0.000 0.276 331 c C 2.644 176.553 174.090 -0.303 0.000 1.248 331 c CA 1.786 57.865 56.329 -0.417 0.000 1.742 331 c CB -1.510 40.920 42.510 -0.132 0.000 2.017 331 c HN 0.663 nan 8.230 nan 0.000 0.481 332 T N 1.114 115.575 114.554 -0.155 0.000 2.777 332 T HA -0.075 4.275 4.350 0.000 0.000 0.266 332 T C 2.141 176.727 174.700 -0.191 0.000 1.040 332 T CA 1.591 63.629 62.100 -0.103 0.000 1.141 332 T CB -0.377 68.474 68.868 -0.029 0.000 0.868 332 T HN 0.645 nan 8.240 nan 0.000 0.444 333 A N 1.289 123.951 122.820 -0.262 0.000 1.930 333 A HA -0.112 4.208 4.320 0.000 0.000 0.217 333 A C 2.185 179.489 177.584 -0.467 0.000 1.175 333 A CA 1.842 53.708 52.037 -0.286 0.000 0.627 333 A CB -0.549 18.323 19.000 -0.213 0.000 0.815 333 A HN 0.629 nan 8.150 nan 0.000 0.443 334 E N 0.070 119.851 120.200 -0.698 0.000 2.051 334 E HA -0.221 4.129 4.350 0.000 0.000 0.192 334 E C 1.833 178.158 176.600 -0.459 0.000 0.991 334 E CA 1.373 57.285 56.400 -0.814 0.000 0.799 334 E CB -0.172 28.963 29.700 -0.941 0.000 0.748 334 E HN 0.735 nan 8.360 nan 0.000 0.449 335 E N -0.010 120.016 120.200 -0.289 0.000 2.150 335 E HA -0.164 4.186 4.350 0.000 0.000 0.193 335 E C 1.970 178.503 176.600 -0.111 0.000 0.985 335 E CA 0.739 57.058 56.400 -0.136 0.000 0.814 335 E CB -0.053 29.598 29.700 -0.082 0.000 0.752 335 E HN 0.356 nan 8.360 nan 0.000 0.466 336 A N 1.381 124.111 122.820 -0.149 0.000 1.929 336 A HA -0.151 4.169 4.320 0.000 0.000 0.216 336 A C 1.969 179.496 177.584 -0.094 0.000 1.176 336 A CA 1.040 53.014 52.037 -0.105 0.000 0.628 336 A CB -0.020 18.918 19.000 -0.103 0.000 0.816 336 A HN 0.026 nan 8.150 nan 0.000 0.444 337 E N -0.932 119.164 120.200 -0.174 0.000 2.102 337 E HA 0.030 4.380 4.350 0.000 0.000 0.190 337 E C 1.399 178.074 176.600 0.125 0.000 0.971 337 E CA 0.753 57.084 56.400 -0.115 0.000 0.821 337 E CB -0.271 29.246 29.700 -0.304 0.000 0.777 337 E HN 0.612 nan 8.360 nan 0.000 0.460 338 F N 0.213 120.116 119.950 -0.078 0.000 2.619 338 F HA 0.372 4.899 4.527 0.000 0.000 0.293 338 F C 1.376 177.150 175.800 -0.043 0.000 1.119 338 F CA 0.512 58.480 58.000 -0.054 0.000 1.445 338 F CB -0.193 38.773 39.000 -0.057 0.000 1.119 338 F HN -0.028 nan 8.300 nan 0.000 0.573 339 G N -0.595 108.275 108.800 0.116 0.000 2.612 339 G HA2 0.462 4.422 3.960 0.000 0.000 0.686 339 G HA3 0.462 4.422 3.960 0.000 0.000 0.686 339 G C -0.184 174.725 174.900 0.015 0.000 1.274 339 G CA -0.353 44.773 45.100 0.044 0.000 0.849 339 G HN 1.137 nan 8.290 nan 0.000 0.595 340 G N -1.724 107.053 108.800 -0.038 0.000 2.663 340 G HA2 0.501 4.461 3.960 0.000 0.000 0.686 340 G HA3 0.501 4.461 3.960 0.000 0.000 0.686 340 G C 0.525 175.365 174.900 -0.100 0.000 1.246 340 G CA 0.794 45.835 45.100 -0.098 0.000 0.795 340 G HN 2.599 nan 8.290 nan 0.000 0.627 341 S N -1.518 114.087 115.700 -0.157 0.000 2.904 341 S HA 0.443 4.913 4.470 0.000 0.000 0.260 341 S C 1.708 176.259 174.600 -0.081 0.000 1.000 341 S CA 1.235 59.377 58.200 -0.097 0.000 1.274 341 S CB 0.649 63.789 63.200 -0.101 0.000 1.196 341 S HN 1.835 nan 8.310 nan 0.000 0.678 342 S N 1.469 117.103 115.700 -0.110 0.000 2.353 342 S HA -0.086 4.384 4.470 0.000 0.000 0.222 342 S C 1.422 176.079 174.600 0.094 0.000 1.035 342 S CA 1.584 59.784 58.200 0.000 0.000 1.025 342 S CB -0.646 62.625 63.200 0.117 0.000 0.902 342 S HN 0.565 nan 8.310 nan 0.000 0.440 343 F N 2.722 122.656 119.950 -0.026 0.000 2.095 343 F HA -0.131 4.396 4.527 0.000 0.000 0.298 343 F C 2.698 178.488 175.800 -0.017 0.000 1.104 343 F CA 2.143 60.127 58.000 -0.028 0.000 1.232 343 F CB -0.902 38.059 39.000 -0.065 0.000 0.987 343 F HN 0.407 nan 8.300 nan 0.000 0.475 344 S N -0.699 114.997 115.700 -0.007 0.000 2.387 344 S HA -0.172 4.298 4.470 0.000 0.000 0.226 344 S C 1.765 176.302 174.600 -0.104 0.000 1.026 344 S CA 1.193 59.335 58.200 -0.096 0.000 0.972 344 S CB -0.760 62.438 63.200 -0.004 0.000 0.814 344 S HN 0.428 nan 8.310 nan 0.000 0.477 345 D N 1.806 122.168 120.400 -0.063 0.000 2.178 345 D HA -0.018 4.622 4.640 0.000 0.000 0.201 345 D C 1.406 177.673 176.300 -0.054 0.000 0.980 345 D CA 1.071 55.043 54.000 -0.048 0.000 0.842 345 D CB -0.183 40.600 40.800 -0.029 0.000 0.948 345 D HN 0.310 nan 8.370 nan 0.000 0.472 346 K N -0.644 119.710 120.400 -0.076 0.000 2.505 346 K HA 0.210 4.530 4.320 0.000 0.000 0.192 346 K C 1.086 177.616 176.600 -0.118 0.000 1.025 346 K CA 0.428 56.673 56.287 -0.069 0.000 1.086 346 K CB 0.402 32.885 32.500 -0.029 0.000 0.840 346 K HN 0.180 nan 8.250 nan 0.000 0.514 347 G N -1.218 107.480 108.800 -0.169 0.000 2.184 347 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 347 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 347 G C 0.667 175.409 174.900 -0.264 0.000 0.995 347 G CA -0.010 44.994 45.100 -0.160 0.000 0.651 347 G HN 0.640 nan 8.290 nan 0.000 0.511 348 G N -0.124 108.314 108.800 -0.603 0.000 2.578 348 G HA2 -0.219 3.741 3.960 0.000 0.000 0.275 348 G HA3 -0.219 3.741 3.960 0.000 0.000 0.275 348 G C 1.104 175.748 174.900 -0.427 0.000 1.271 348 G CA 0.507 45.024 45.100 -0.973 0.000 0.941 348 G HN 1.188 nan 8.290 nan 0.000 0.564 349 L N 0.347 121.567 121.223 -0.004 0.000 2.275 349 L HA -0.038 4.302 4.340 0.000 0.000 0.215 349 L C 3.259 180.237 176.870 0.181 0.000 1.119 349 L CA 1.913 56.898 54.840 0.242 0.000 0.790 349 L CB -0.751 41.485 42.059 0.295 0.000 0.919 349 L HN 0.706 nan 8.230 nan 0.000 0.443 350 T N -1.225 113.376 114.554 0.079 0.000 2.777 350 T HA -0.235 4.115 4.350 0.000 0.000 0.266 350 T C 1.849 176.578 174.700 0.048 0.000 1.040 350 T CA 1.332 63.467 62.100 0.059 0.000 1.141 350 T CB -0.069 68.815 68.868 0.026 0.000 0.868 350 T HN 0.187 nan 8.240 nan 0.000 0.444 351 Q N 0.240 120.055 119.800 0.024 0.000 2.172 351 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 351 Q C 1.761 177.805 176.000 0.072 0.000 0.964 351 Q CA 1.182 56.998 55.803 0.022 0.000 0.855 351 Q CB -0.639 28.091 28.738 -0.013 0.000 0.918 351 Q HN 0.504 nan 8.270 nan 0.000 0.444 352 F N 0.914 120.858 119.950 -0.009 0.000 2.234 352 F HA -0.021 4.506 4.527 0.000 0.000 0.299 352 F C 1.938 177.773 175.800 0.058 0.000 1.087 352 F CA 1.393 59.424 58.000 0.052 0.000 1.340 352 F CB -0.088 38.989 39.000 0.128 0.000 1.031 352 F HN 0.077 nan 8.300 nan 0.000 0.500 353 K N 0.516 120.953 120.400 0.062 0.000 2.280 353 K HA -0.193 4.127 4.320 0.000 0.000 0.202 353 K C 1.892 178.433 176.600 -0.099 0.000 1.047 353 K CA 1.292 57.576 56.287 -0.005 0.000 0.942 353 K CB -0.051 32.489 32.500 0.066 0.000 0.739 353 K HN 0.255 nan 8.250 nan 0.000 0.457 354 K N -0.281 120.059 120.400 -0.099 0.000 2.211 354 K HA -0.078 4.242 4.320 0.000 0.000 0.203 354 K C 2.013 178.513 176.600 -0.167 0.000 1.050 354 K CA 0.999 57.226 56.287 -0.101 0.000 0.945 354 K CB 0.023 32.484 32.500 -0.065 0.000 0.732 354 K HN 0.171 nan 8.250 nan 0.000 0.451 355 A N 1.313 123.956 122.820 -0.295 0.000 1.874 355 A HA -0.115 4.205 4.320 0.000 0.000 0.214 355 A C 2.275 179.635 177.584 -0.374 0.000 1.189 355 A CA 1.845 53.663 52.037 -0.364 0.000 0.615 355 A CB -0.944 17.715 19.000 -0.569 0.000 0.830 355 A HN 0.405 nan 8.150 nan 0.000 0.443 356 T N -2.848 111.425 114.554 -0.467 0.000 3.007 356 T HA -0.027 4.323 4.350 0.000 0.000 0.270 356 T C 1.731 176.303 174.700 -0.213 0.000 1.107 356 T CA 1.584 63.460 62.100 -0.372 0.000 1.118 356 T CB -0.283 68.382 68.868 -0.338 0.000 0.889 356 T HN 0.208 nan 8.240 nan 0.000 0.506 357 S N 0.726 116.333 115.700 -0.155 0.000 2.489 357 S HA 0.340 4.810 4.470 0.000 0.000 0.228 357 S C 1.395 175.948 174.600 -0.079 0.000 0.995 357 S CA 0.271 58.420 58.200 -0.085 0.000 0.934 357 S CB -0.216 62.949 63.200 -0.058 0.000 0.771 357 S HN 0.843 nan 8.310 nan 0.000 0.522 358 G N 0.186 108.921 108.800 -0.108 0.000 2.702 358 G HA2 0.596 4.556 3.960 0.000 0.000 0.254 358 G HA3 0.596 4.556 3.960 0.000 0.000 0.254 358 G C -0.128 174.716 174.900 -0.093 0.000 1.380 358 G CA -0.442 44.606 45.100 -0.086 0.000 1.042 358 G HN 0.337 nan 8.290 nan 0.000 0.557 359 G N -0.896 107.861 108.800 -0.072 0.000 2.377 359 G HA2 0.537 4.497 3.960 0.000 0.000 0.299 359 G HA3 0.537 4.497 3.960 0.000 0.000 0.299 359 G C -0.486 174.377 174.900 -0.062 0.000 1.150 359 G CA -0.467 44.596 45.100 -0.062 0.000 0.847 359 G HN 0.423 nan 8.290 nan 0.000 0.501 360 M N 1.248 120.827 119.600 -0.035 0.000 2.501 360 M HA 0.340 4.820 4.480 0.000 0.000 0.293 360 M C -0.795 175.598 176.300 0.155 0.000 1.192 360 M CA -0.901 54.410 55.300 0.017 0.000 0.886 360 M CB 2.774 35.361 32.600 -0.022 0.000 1.710 360 M HN 0.169 nan 8.290 nan 0.000 0.457 361 V N 2.565 122.510 119.914 0.052 0.000 2.481 361 V HA 0.334 4.454 4.120 0.000 0.000 0.286 361 V C -0.469 175.476 176.094 -0.249 0.000 1.042 361 V CA -0.820 61.446 62.300 -0.057 0.000 0.928 361 V CB 1.627 33.263 31.823 -0.312 0.000 0.986 361 V HN 0.643 nan 8.190 nan 0.000 0.462 362 L N 6.749 127.718 121.223 -0.423 0.000 2.319 362 L HA 0.497 4.837 4.340 0.000 0.000 0.280 362 L C -0.311 176.139 176.870 -0.701 0.000 1.099 362 L CA 0.633 54.848 54.840 -1.041 0.000 0.828 362 L CB 1.049 42.495 42.059 -1.020 0.000 1.150 362 L HN 0.448 nan 8.230 nan 0.000 0.442 363 V N 6.466 125.841 119.914 -0.898 0.000 2.604 363 V HA 0.557 4.677 4.120 0.000 0.000 0.305 363 V C -0.038 175.583 176.094 -0.788 0.000 1.043 363 V CA -0.582 61.258 62.300 -0.766 0.000 0.888 363 V CB 1.692 32.860 31.823 -1.091 0.000 0.995 363 V HN 0.798 nan 8.190 nan 0.000 0.429 364 M N 4.234 123.507 119.600 -0.546 0.000 2.263 364 M HA 0.648 5.128 4.480 0.000 0.000 0.295 364 M C -0.506 175.709 176.300 -0.141 0.000 1.028 364 M CA -0.155 54.909 55.300 -0.395 0.000 0.921 364 M CB 2.350 34.689 32.600 -0.435 0.000 1.601 364 M HN 0.869 nan 8.290 nan 0.000 0.440 365 S N 2.737 118.518 115.700 0.136 0.000 2.671 365 S HA 0.911 5.381 4.470 0.000 0.000 0.277 365 S C -1.698 173.157 174.600 0.425 0.000 1.165 365 S CA -0.927 57.397 58.200 0.206 0.000 0.822 365 S CB 2.376 65.698 63.200 0.204 0.000 1.150 365 S HN 0.642 nan 8.310 nan 0.000 0.479 366 L N 2.060 123.529 121.223 0.410 0.000 2.476 366 L HA 0.833 5.173 4.340 0.000 0.000 0.269 366 L C -1.706 175.529 176.870 0.609 0.000 0.965 366 L CA -0.133 54.969 54.840 0.436 0.000 0.845 366 L CB 1.558 43.803 42.059 0.310 0.000 1.259 366 L HN 0.977 nan 8.230 nan 0.000 0.403 367 W N 3.106 124.576 121.300 0.284 0.000 3.074 367 W HA 0.634 5.294 4.660 0.000 0.000 0.332 367 W C -1.643 175.062 176.519 0.310 0.000 1.253 367 W CA -0.876 56.692 57.345 0.372 0.000 1.180 367 W CB 0.791 30.467 29.460 0.360 0.000 1.445 367 W HN 0.629 nan 8.180 nan 0.000 0.573 368 D N -0.051 120.687 120.400 0.563 0.000 2.340 368 D HA 0.342 4.982 4.640 0.000 0.000 0.243 368 D C -1.239 175.337 176.300 0.460 0.000 0.988 368 D CA -0.533 53.623 54.000 0.260 0.000 0.959 368 D CB 1.734 42.746 40.800 0.354 0.000 1.226 368 D HN 0.154 nan 8.370 nan 0.000 0.509 369 D N -0.183 120.354 120.400 0.229 0.000 2.454 369 D HA 0.139 4.779 4.640 0.000 0.000 0.225 369 D C -0.422 176.066 176.300 0.314 0.000 1.081 369 D CA -0.568 53.694 54.000 0.435 0.000 0.864 369 D CB 0.091 41.066 40.800 0.291 0.000 1.040 369 D HN 0.283 nan 8.370 nan 0.000 0.517 370 Y N 2.341 122.854 120.300 0.354 0.000 2.578 370 Y HA -0.009 4.542 4.550 0.000 0.000 0.297 370 Y C 0.675 176.540 175.900 -0.057 0.000 1.176 370 Y CA 0.598 58.775 58.100 0.129 0.000 1.315 370 Y CB -0.037 38.456 38.460 0.054 0.000 1.031 370 Y HN 0.524 nan 8.280 nan 0.000 0.524 371 Y N -2.414 118.021 120.300 0.224 0.000 2.559 371 Y HA 0.398 4.948 4.550 0.000 0.000 0.279 371 Y C 1.842 177.805 175.900 0.105 0.000 1.117 371 Y CA 0.366 58.543 58.100 0.128 0.000 1.263 371 Y CB 0.089 38.579 38.460 0.049 0.000 1.230 371 Y HN -0.083 nan 8.280 nan 0.000 0.528 372 A N -0.669 122.311 122.820 0.266 0.000 2.630 372 A HA 0.250 4.570 4.320 0.000 0.000 0.287 372 A C 0.341 177.960 177.584 0.059 0.000 1.040 372 A CA -0.033 52.101 52.037 0.161 0.000 0.971 372 A CB -0.763 18.309 19.000 0.120 0.000 1.241 372 A HN 0.460 nan 8.150 nan 0.000 0.558 373 N N -1.196 117.532 118.700 0.046 0.000 2.681 373 N HA -0.298 4.442 4.740 0.000 0.000 0.250 373 N C 0.482 175.890 175.510 -0.170 0.000 1.133 373 N CA 0.611 53.625 53.050 -0.061 0.000 0.732 373 N CB -0.811 37.633 38.487 -0.073 0.000 1.107 373 N HN 0.606 nan 8.380 nan 0.000 0.559 374 M N -1.563 117.934 119.600 -0.173 0.000 2.856 374 M HA -0.230 4.250 4.480 0.000 0.000 0.189 374 M C 0.674 176.500 176.300 -0.789 0.000 0.612 374 M CA 0.727 55.688 55.300 -0.565 0.000 0.673 374 M CB -1.175 31.073 32.600 -0.586 0.000 2.440 374 M HN 0.390 nan 8.290 nan 0.000 0.437 375 L N -0.745 120.168 121.223 -0.517 0.000 2.141 375 L HA -0.151 4.189 4.340 0.000 0.000 0.209 375 L C 2.239 178.794 176.870 -0.526 0.000 1.094 375 L CA 1.829 56.406 54.840 -0.438 0.000 0.763 375 L CB -0.837 41.089 42.059 -0.221 0.000 0.908 375 L HN 0.808 nan 8.230 nan 0.000 0.437 376 W N -0.129 120.794 121.300 -0.630 0.000 2.421 376 W HA -0.151 4.509 4.660 0.000 0.000 0.270 376 W C 1.774 178.140 176.519 -0.256 0.000 1.233 376 W CA 0.380 57.460 57.345 -0.442 0.000 1.226 376 W CB -0.603 28.591 29.460 -0.444 0.000 1.121 376 W HN 0.204 nan 8.180 nan 0.000 0.579 377 L N 2.228 122.722 121.223 -1.215 0.000 2.269 377 L HA 0.083 4.423 4.340 0.000 0.000 0.200 377 L C 1.382 177.882 176.870 -0.617 0.000 1.069 377 L CA 2.398 56.601 54.840 -1.063 0.000 0.804 377 L CB -0.597 40.461 42.059 -1.669 0.000 0.987 377 L HN -0.093 nan 8.230 nan 0.000 0.468 378 D N -2.084 117.958 120.400 -0.597 0.000 2.479 378 D HA 0.232 4.872 4.640 0.000 0.000 0.218 378 D C 0.650 176.733 176.300 -0.363 0.000 1.177 378 D CA 0.172 53.904 54.000 -0.446 0.000 0.830 378 D CB 0.371 40.921 40.800 -0.417 0.000 1.014 378 D HN 0.175 nan 8.370 nan 0.000 0.503 379 S N -1.304 114.216 115.700 -0.301 0.000 3.331 379 S HA 0.630 5.100 4.470 0.000 0.000 0.316 379 S C -0.999 173.541 174.600 -0.101 0.000 1.104 379 S CA -0.570 57.516 58.200 -0.191 0.000 0.977 379 S CB 0.779 63.887 63.200 -0.153 0.000 1.370 379 S HN 0.009 nan 8.310 nan 0.000 0.731 380 T N 1.742 116.281 114.554 -0.025 0.000 2.767 380 T HA 0.596 4.946 4.350 0.000 0.000 0.284 380 T C -1.782 172.998 174.700 0.134 0.000 0.973 380 T CA 0.085 62.203 62.100 0.031 0.000 0.996 380 T CB 0.545 69.424 68.868 0.018 0.000 0.927 380 T HN 0.433 nan 8.240 nan 0.000 0.456 381 Y N 4.016 124.295 120.300 -0.035 0.000 2.401 381 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 381 Y C -2.837 173.063 175.900 0.000 0.000 1.071 381 Y CA -2.441 55.658 58.100 -0.002 0.000 1.049 381 Y CB 1.660 40.141 38.460 0.035 0.000 1.239 381 Y HN 0.454 nan 8.280 nan 0.000 0.437 382 P HA 0.080 nan 4.420 nan 0.000 0.269 382 P C 0.668 177.910 177.300 -0.097 0.000 1.215 382 P CA 0.362 63.189 63.100 -0.455 0.000 0.780 382 P CB 0.774 32.250 31.700 -0.372 0.000 0.898 383 T N -2.279 112.274 114.554 -0.003 0.000 3.025 383 T HA -0.147 4.203 4.350 0.000 0.000 0.270 383 T C 1.152 175.851 174.700 -0.002 0.000 1.126 383 T CA 1.103 63.222 62.100 0.032 0.000 1.105 383 T CB -0.853 68.048 68.868 0.055 0.000 0.884 383 T HN 0.467 nan 8.240 nan 0.000 0.522 384 N N 0.698 119.382 118.700 -0.026 0.000 2.422 384 N HA -0.017 4.723 4.740 0.000 0.000 0.181 384 N C 0.203 175.699 175.510 -0.024 0.000 1.080 384 N CA 0.110 53.147 53.050 -0.023 0.000 0.893 384 N CB -0.021 38.450 38.487 -0.028 0.000 0.973 384 N HN 0.356 nan 8.380 nan 0.000 0.456 385 E N 1.010 121.191 120.200 -0.032 0.000 2.342 385 E HA 0.217 4.567 4.350 0.000 0.000 0.257 385 E C 0.470 177.061 176.600 -0.015 0.000 1.150 385 E CA -0.038 56.345 56.400 -0.029 0.000 0.926 385 E CB 1.103 30.777 29.700 -0.044 0.000 1.074 385 E HN 0.407 nan 8.360 nan 0.000 0.449 386 T N -3.576 110.971 114.554 -0.012 0.000 2.773 386 T HA 0.241 4.591 4.350 0.000 0.000 0.278 386 T C 1.034 175.733 174.700 -0.002 0.000 1.011 386 T CA -0.162 61.936 62.100 -0.003 0.000 1.014 386 T CB 0.838 69.706 68.868 -0.001 0.000 1.293 386 T HN 0.284 nan 8.240 nan 0.000 0.554 387 S N 0.127 115.831 115.700 0.007 0.000 2.507 387 S HA -0.095 4.375 4.470 0.000 0.000 0.235 387 S C 1.931 176.534 174.600 0.006 0.000 0.988 387 S CA 0.987 59.193 58.200 0.010 0.000 0.944 387 S CB -1.107 62.105 63.200 0.020 0.000 0.762 387 S HN 0.971 nan 8.310 nan 0.000 0.526 388 S N 0.359 116.062 115.700 0.004 0.000 2.522 388 S HA 0.059 4.529 4.470 0.000 0.000 0.227 388 S C 0.615 175.218 174.600 0.005 0.000 0.986 388 S CA 0.024 58.228 58.200 0.006 0.000 0.929 388 S CB -0.697 62.506 63.200 0.005 0.000 0.769 388 S HN 0.413 nan 8.310 nan 0.000 0.529 389 T N 4.811 119.362 114.554 -0.006 0.000 2.728 389 T HA 0.413 4.763 4.350 0.000 0.000 0.296 389 T C -2.803 171.880 174.700 -0.028 0.000 0.940 389 T CA -1.287 60.806 62.100 -0.013 0.000 1.013 389 T CB 1.128 69.979 68.868 -0.029 0.000 0.912 389 T HN 0.110 nan 8.240 nan 0.000 0.484 390 P HA 0.178 nan 4.420 nan 0.000 0.260 390 P C 1.073 178.208 177.300 -0.274 0.000 1.185 390 P CA 0.874 64.003 63.100 0.049 0.000 0.763 390 P CB 0.168 32.005 31.700 0.229 0.000 0.776 391 G N 3.326 111.770 108.800 -0.593 0.000 2.184 391 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 391 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 391 G C 1.187 175.773 174.900 -0.523 0.000 0.975 391 G CA 0.414 44.778 45.100 -1.227 0.000 0.642 391 G HN 0.638 nan 8.290 nan 0.000 0.536 392 A N -0.526 122.137 122.820 -0.261 0.000 1.902 392 A HA 0.386 4.706 4.320 0.000 0.000 0.217 392 A C 1.487 179.040 177.584 -0.051 0.000 1.181 392 A CA 1.835 53.802 52.037 -0.116 0.000 0.623 392 A CB -0.131 18.828 19.000 -0.068 0.000 0.818 392 A HN 1.138 nan 8.150 nan 0.000 0.443 393 V N 0.720 120.617 119.914 -0.029 0.000 2.408 393 V HA 0.238 4.358 4.120 0.000 0.000 0.267 393 V C 0.927 177.062 176.094 0.068 0.000 1.047 393 V CA 0.022 62.346 62.300 0.040 0.000 0.937 393 V CB 0.702 32.597 31.823 0.121 0.000 0.999 393 V HN 0.532 nan 8.190 nan 0.000 0.472 394 R N 2.682 123.166 120.500 -0.026 0.000 2.307 394 R HA 0.479 4.819 4.340 0.000 0.000 0.200 394 R C 0.792 176.874 176.300 -0.364 0.000 0.893 394 R CA 0.525 56.587 56.100 -0.063 0.000 1.042 394 R CB 0.871 31.119 30.300 -0.088 0.000 1.059 394 R HN 0.816 nan 8.270 nan 0.000 0.530 395 G N -1.213 107.231 108.800 -0.592 0.000 2.600 395 G HA2 0.250 4.211 3.960 0.000 0.000 0.293 395 G HA3 0.250 4.211 3.960 0.000 0.000 0.293 395 G C -0.314 174.184 174.900 -0.671 0.000 1.408 395 G CA -0.187 44.306 45.100 -1.010 0.000 0.782 395 G HN -0.038 nan 8.290 nan 0.000 0.482 396 S N -1.635 113.764 115.700 -0.502 0.000 2.593 396 S HA 0.120 4.590 4.470 0.000 0.000 0.217 396 S C 0.900 175.425 174.600 -0.124 0.000 0.966 396 S CA -0.068 58.038 58.200 -0.157 0.000 0.914 396 S CB -0.564 62.636 63.200 0.001 0.000 0.776 396 S HN 0.645 nan 8.310 nan 0.000 0.523 397 c N 2.801 121.292 118.600 -0.182 0.000 2.676 397 c HA 0.522 5.093 4.570 0.000 0.000 0.416 397 c C 1.312 175.335 174.090 -0.111 0.000 1.299 397 c CA -0.486 55.754 56.329 -0.149 0.000 2.048 397 c CB 0.078 42.470 42.510 -0.196 0.000 2.713 397 c HN 0.641 nan 8.230 nan 0.000 0.624 398 S N 1.290 116.939 115.700 -0.084 0.000 2.568 398 S HA 0.053 4.523 4.470 0.000 0.000 0.282 398 S C 1.473 176.037 174.600 -0.061 0.000 1.338 398 S CA 0.250 58.415 58.200 -0.058 0.000 1.045 398 S CB 0.625 63.797 63.200 -0.047 0.000 0.873 398 S HN 0.947 nan 8.310 nan 0.000 0.516 399 T N 0.888 115.420 114.554 -0.037 0.000 3.098 399 T HA -0.058 4.292 4.350 0.000 0.000 0.266 399 T C 1.456 176.143 174.700 -0.022 0.000 1.145 399 T CA 0.982 63.069 62.100 -0.021 0.000 1.092 399 T CB -0.537 68.334 68.868 0.005 0.000 0.908 399 T HN 0.652 nan 8.240 nan 0.000 0.526 400 S N 0.719 116.399 115.700 -0.032 0.000 2.556 400 S HA 0.238 4.708 4.470 0.000 0.000 0.216 400 S C 0.981 175.552 174.600 -0.049 0.000 0.970 400 S CA -0.272 57.909 58.200 -0.031 0.000 0.912 400 S CB -0.321 62.863 63.200 -0.026 0.000 0.790 400 S HN 0.676 nan 8.310 nan 0.000 0.504 401 S N 0.331 115.989 115.700 -0.069 0.000 2.645 401 S HA 0.631 5.101 4.470 0.000 0.000 0.266 401 S C 1.286 175.821 174.600 -0.108 0.000 1.258 401 S CA 0.109 58.254 58.200 -0.091 0.000 0.990 401 S CB 0.430 63.561 63.200 -0.115 0.000 0.967 401 S HN 1.459 nan 8.310 nan 0.000 0.556 402 G N -0.772 107.957 108.800 -0.119 0.000 2.159 402 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 402 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 402 G C 0.055 174.886 174.900 -0.115 0.000 0.977 402 G CA -0.051 44.969 45.100 -0.134 0.000 0.652 402 G HN 1.205 nan 8.290 nan 0.000 0.531 403 V N 1.528 121.385 119.914 -0.095 0.000 2.493 403 V HA 0.090 4.210 4.120 0.000 0.000 0.292 403 V C 0.157 176.173 176.094 -0.130 0.000 1.016 403 V CA 0.119 62.354 62.300 -0.109 0.000 1.097 403 V CB 1.039 32.817 31.823 -0.074 0.000 0.947 403 V HN 0.140 nan 8.190 nan 0.000 0.479 404 P HA -0.260 nan 4.420 nan 0.000 0.214 404 P C 1.622 178.861 177.300 -0.101 0.000 1.169 404 P CA 2.219 65.138 63.100 -0.303 0.000 0.908 404 P CB 0.136 31.175 31.700 -1.102 0.000 0.791 405 A N -0.675 122.087 122.820 -0.096 0.000 1.940 405 A HA -0.301 4.019 4.320 0.000 0.000 0.219 405 A C 2.388 179.975 177.584 0.006 0.000 1.176 405 A CA 2.090 54.123 52.037 -0.007 0.000 0.631 405 A CB -1.430 17.572 19.000 0.002 0.000 0.814 405 A HN 0.261 nan 8.150 nan 0.000 0.446 406 Q N -0.002 119.793 119.800 -0.008 0.000 2.049 406 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 406 Q C 1.962 177.984 176.000 0.036 0.000 0.971 406 Q CA 2.215 58.021 55.803 0.005 0.000 0.833 406 Q CB -0.307 28.422 28.738 -0.014 0.000 0.896 406 Q HN 0.635 nan 8.270 nan 0.000 0.434 407 V N -1.850 118.098 119.914 0.057 0.000 2.667 407 V HA -0.135 3.985 4.120 0.000 0.000 0.252 407 V C 1.627 177.899 176.094 0.296 0.000 1.065 407 V CA 1.856 64.232 62.300 0.126 0.000 1.083 407 V CB -0.630 31.242 31.823 0.082 0.000 0.692 407 V HN 0.286 nan 8.190 nan 0.000 0.468 408 E N 0.904 121.246 120.200 0.238 0.000 2.106 408 E HA -0.137 4.213 4.350 0.000 0.000 0.192 408 E C 2.378 179.013 176.600 0.058 0.000 0.984 408 E CA 1.407 57.866 56.400 0.099 0.000 0.806 408 E CB -0.138 29.533 29.700 -0.048 0.000 0.750 408 E HN 0.686 nan 8.360 nan 0.000 0.458 409 S N 0.105 115.839 115.700 0.056 0.000 2.395 409 S HA -0.107 4.363 4.470 0.000 0.000 0.225 409 S C 1.865 176.493 174.600 0.046 0.000 1.027 409 S CA 0.892 59.113 58.200 0.035 0.000 0.965 409 S CB 0.105 63.318 63.200 0.021 0.000 0.812 409 S HN 0.178 nan 8.310 nan 0.000 0.482 410 Q N 0.092 119.927 119.800 0.058 0.000 2.250 410 Q HA 0.224 4.564 4.340 0.000 0.000 0.200 410 Q C 0.412 176.449 176.000 0.063 0.000 0.941 410 Q CA 0.766 56.597 55.803 0.046 0.000 0.872 410 Q CB 0.283 29.037 28.738 0.027 0.000 0.965 410 Q HN 0.371 nan 8.270 nan 0.000 0.480 411 S N 1.162 116.932 115.700 0.116 0.000 2.558 411 S HA 0.158 4.628 4.470 0.000 0.000 0.238 411 S C -2.005 172.756 174.600 0.268 0.000 1.183 411 S CA -0.738 57.542 58.200 0.133 0.000 1.185 411 S CB 0.816 64.055 63.200 0.065 0.000 1.003 411 S HN 0.215 nan 8.310 nan 0.000 0.478 412 P HA -0.104 nan 4.420 nan 0.000 0.220 412 P C 0.387 177.801 177.300 0.191 0.000 1.148 412 P CA 1.060 64.266 63.100 0.176 0.000 0.803 412 P CB -0.099 31.640 31.700 0.064 0.000 0.782 413 N N -0.297 118.487 118.700 0.140 0.000 2.398 413 N HA 0.169 4.909 4.740 0.000 0.000 0.188 413 N C 0.708 176.283 175.510 0.108 0.000 1.122 413 N CA -0.450 52.663 53.050 0.106 0.000 0.866 413 N CB -0.057 38.467 38.487 0.062 0.000 0.970 413 N HN 0.149 nan 8.380 nan 0.000 0.462 414 A N 2.019 124.926 122.820 0.143 0.000 2.448 414 A HA 0.262 4.582 4.320 0.000 0.000 0.239 414 A C 0.468 178.104 177.584 0.088 0.000 1.080 414 A CA 0.366 52.435 52.037 0.054 0.000 0.779 414 A CB 0.267 19.219 19.000 -0.080 0.000 1.026 414 A HN 0.379 nan 8.150 nan 0.000 0.499 415 K N -1.021 119.390 120.400 0.019 0.000 2.658 415 K HA 0.668 4.988 4.320 0.000 0.000 0.293 415 K C -1.901 174.683 176.600 -0.027 0.000 1.026 415 K CA -0.832 55.475 56.287 0.034 0.000 0.871 415 K CB 1.449 33.978 32.500 0.048 0.000 1.524 415 K HN 0.938 nan 8.250 nan 0.000 0.400 416 V N 0.414 120.301 119.914 -0.046 0.000 2.925 416 V HA 0.646 4.766 4.120 0.000 0.000 0.311 416 V C -1.680 174.282 176.094 -0.220 0.000 1.104 416 V CA -0.139 62.059 62.300 -0.170 0.000 0.954 416 V CB 2.403 34.082 31.823 -0.240 0.000 1.022 416 V HN 0.913 nan 8.190 nan 0.000 0.427 417 T N 6.907 121.284 114.554 -0.294 0.000 2.847 417 T HA 0.616 4.966 4.350 0.000 0.000 0.291 417 T C -1.123 173.435 174.700 -0.237 0.000 0.998 417 T CA 0.022 62.013 62.100 -0.182 0.000 0.967 417 T CB 0.722 69.557 68.868 -0.055 0.000 0.954 417 T HN 0.398 nan 8.240 nan 0.000 0.441 418 F N 2.569 122.581 119.950 0.104 0.000 2.443 418 F HA 0.730 5.257 4.527 0.000 0.000 0.335 418 F C 0.932 176.799 175.800 0.112 0.000 1.104 418 F CA -0.514 57.564 58.000 0.129 0.000 1.013 418 F CB 1.803 40.844 39.000 0.069 0.000 1.136 418 F HN 0.630 nan 8.300 nan 0.000 0.470 419 S N 0.910 116.808 115.700 0.329 0.000 2.643 419 S HA 0.448 4.918 4.470 0.000 0.000 0.270 419 S C -0.584 174.125 174.600 0.183 0.000 1.166 419 S CA -1.107 57.218 58.200 0.209 0.000 0.815 419 S CB 1.344 64.625 63.200 0.136 0.000 1.139 419 S HN 0.694 nan 8.310 nan 0.000 0.472 420 N N -0.006 118.777 118.700 0.138 0.000 2.705 420 N HA -0.157 4.583 4.740 0.000 0.000 0.255 420 N C -0.781 174.791 175.510 0.103 0.000 1.008 420 N CA 0.691 53.807 53.050 0.110 0.000 0.742 420 N CB -1.642 36.888 38.487 0.071 0.000 0.906 420 N HN 0.694 nan 8.380 nan 0.000 0.541 421 I N 0.466 121.113 120.570 0.129 0.000 2.618 421 I HA 0.013 4.183 4.170 0.000 0.000 0.284 421 I C 0.682 176.852 176.117 0.088 0.000 1.146 421 I CA 0.506 61.821 61.300 0.026 0.000 1.425 421 I CB 0.480 38.519 38.000 0.064 0.000 1.383 421 I HN 0.159 nan 8.210 nan 0.000 0.562 422 K N 6.625 126.986 120.400 -0.066 0.000 2.482 422 K HA 0.541 4.861 4.320 0.000 0.000 0.251 422 K C -1.337 175.343 176.600 0.134 0.000 0.936 422 K CA -0.646 55.706 56.287 0.108 0.000 0.791 422 K CB 2.687 35.218 32.500 0.052 0.000 1.213 422 K HN 0.329 nan 8.250 nan 0.000 0.428 423 F N 0.904 120.987 119.950 0.222 0.000 2.569 423 F HA 0.761 5.288 4.527 0.000 0.000 0.312 423 F C -0.308 175.666 175.800 0.290 0.000 1.109 423 F CA -0.041 58.142 58.000 0.304 0.000 0.919 423 F CB 2.165 41.507 39.000 0.570 0.000 1.211 423 F HN 0.662 nan 8.300 nan 0.000 0.446 424 G N 3.914 112.327 108.800 -0.645 0.000 2.320 424 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 424 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 424 G C -3.431 171.237 174.900 -0.387 0.000 1.306 424 G CA -1.022 43.788 45.100 -0.484 0.000 0.836 424 G HN 0.421 nan 8.290 nan 0.000 0.517 425 P HA 0.237 nan 4.420 nan 0.000 0.268 425 P C 0.389 177.659 177.300 -0.050 0.000 1.208 425 P CA -0.133 62.904 63.100 -0.104 0.000 0.777 425 P CB 0.441 32.109 31.700 -0.053 0.000 0.875 426 I N 1.674 122.241 120.570 -0.005 0.000 2.826 426 I HA -0.037 4.133 4.170 0.000 0.000 0.295 426 I C 1.662 177.797 176.117 0.030 0.000 1.213 426 I CA 1.467 62.786 61.300 0.033 0.000 1.436 426 I CB -0.661 37.369 38.000 0.049 0.000 1.348 426 I HN 0.749 nan 8.210 nan 0.000 0.570 427 G N 3.903 112.735 108.800 0.053 0.000 2.176 427 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 427 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 427 G C 0.817 175.737 174.900 0.034 0.000 0.979 427 G CA 0.575 45.702 45.100 0.046 0.000 0.641 427 G HN 0.759 nan 8.290 nan 0.000 0.530 428 S N -0.798 114.917 115.700 0.025 0.000 2.506 428 S HA 0.119 4.589 4.470 0.000 0.000 0.219 428 S C 2.113 176.727 174.600 0.025 0.000 1.031 428 S CA 1.475 59.684 58.200 0.015 0.000 0.911 428 S CB -0.124 63.072 63.200 -0.007 0.000 0.812 428 S HN 1.252 nan 8.310 nan 0.000 0.497 429 T N -1.346 113.229 114.554 0.035 0.000 3.113 429 T HA 0.201 4.551 4.350 0.000 0.000 0.263 429 T C 1.657 176.384 174.700 0.046 0.000 1.143 429 T CA 0.853 62.976 62.100 0.038 0.000 1.090 429 T CB -0.485 68.399 68.868 0.028 0.000 0.922 429 T HN 0.428 nan 8.240 nan 0.000 0.521 430 G N 1.190 110.027 108.800 0.062 0.000 2.880 430 G HA2 0.102 4.062 3.960 0.000 0.000 0.209 430 G HA3 0.102 4.062 3.960 0.000 0.000 0.209 430 G C 0.573 175.495 174.900 0.037 0.000 1.157 430 G CA -0.521 44.617 45.100 0.063 0.000 0.779 430 G HN 0.408 nan 8.290 nan 0.000 0.539 431 N N 1.377 120.094 118.700 0.029 0.000 2.424 431 N HA 0.232 4.972 4.740 0.000 0.000 0.257 431 N C -2.450 173.071 175.510 0.019 0.000 1.250 431 N CA -1.268 51.794 53.050 0.019 0.000 0.946 431 N CB 0.646 39.142 38.487 0.014 0.000 1.175 431 N HN 0.013 nan 8.380 nan 0.000 0.477 432 P HA -0.014 nan 4.420 nan 0.000 0.262 432 P C -0.407 176.900 177.300 0.013 0.000 1.182 432 P CA 0.316 63.423 63.100 0.012 0.000 0.761 432 P CB 0.378 32.083 31.700 0.008 0.000 0.795 433 S N 1.690 117.400 115.700 0.015 0.000 2.585 433 S HA 0.401 4.871 4.470 0.000 0.000 0.273 433 S C 1.105 175.708 174.600 0.005 0.000 1.339 433 S CA -0.024 58.185 58.200 0.015 0.000 1.028 433 S CB 0.632 63.845 63.200 0.022 0.000 0.906 433 S HN 0.678 nan 8.310 nan 0.000 0.528 434 G N 0.000 108.797 108.800 -0.004 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925